REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s4f_1_D DATA FIRST_RESID 92 DATA SEQUENCE VIREHNKWIL KKIRFQGNLN TKKMLNPGKL SEQLDREGRK RNIYNHQIGT DATA SEQUENCE IMSSAGIRLE KLPIVRAQTD TKTFHEAIRD KIDKSENRQN PELHNKLLEI DATA SEQUENCE FHTIAQPTLK HTYGEVTWEQ LEAGVNRKGA AGFLEKKNIG EVLDSEKHLV DATA SEQUENCE EQLVRDLKAG RKIKYYETAI PKNEKRDVSD DWQAGXXXXX XRPRVIQYPE DATA SEQUENCE AKTRLAITKV MYNWVKQQPV VIPGYEGKTP LFNIFDKVRK EWDSFNEPVA DATA SEQUENCE VSFDTKAWDT QVTSKDLQLI GEIQKYYYKK EWHKFIDTIT DHMTEVPVIT DATA SEQUENCE ADGEVYIRNG QRGSGQPDTS AGNSMLNVLT MMYAFCESTG VPYKSFNRVA DATA SEQUENCE RIHVcGDDGF LITEKGLGLK FANKGMQILH EAGKPQKITE GEKMKVAYRF DATA SEQUENCE EDIEFcSHTP VPVRWSDNTS SHMAGRDTAV ILSKMATRXX XSGERGTTAY DATA SEQUENCE EKAVAFSFLL MYSWNPLVRR ICLLVLSQQP ETDPSKHATY YYKGDPIGAY DATA SEQUENCE KDVIGRNLSE LKRTGFEKLA NLNLSLSTLG VWTKHTSKRI IQDCVAIGKE DATA SEQUENCE EGNWLVKPDR LISSKTGHLY IPDKGFTLQG KHYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 92 V HA 0.000 nan 4.120 nan 0.000 0.244 92 V C 0.000 176.095 176.094 0.002 0.000 1.182 92 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 92 V CB 0.000 31.824 31.823 0.002 0.000 1.184 93 I N 2.194 122.763 120.570 -0.002 0.000 3.279 93 I HA -0.014 4.156 4.170 0.000 0.000 0.294 93 I C 0.956 177.085 176.117 0.019 0.000 1.263 93 I CA 0.145 61.446 61.300 0.001 0.000 1.389 93 I CB 0.068 38.059 38.000 -0.015 0.000 1.329 93 I HN 0.676 nan 8.210 nan 0.000 0.594 94 R N 3.440 123.957 120.500 0.029 0.000 2.543 94 R HA 0.032 4.372 4.340 0.000 0.000 0.277 94 R C 1.056 177.410 176.300 0.090 0.000 1.074 94 R CA 0.231 56.363 56.100 0.052 0.000 1.076 94 R CB 0.461 30.794 30.300 0.055 0.000 0.993 94 R HN 0.795 nan 8.270 nan 0.000 0.459 95 E N 3.460 123.724 120.200 0.105 0.000 2.336 95 E HA -0.365 3.985 4.350 0.000 0.000 0.247 95 E C -0.310 176.511 176.600 0.368 0.000 0.953 95 E CA 2.059 58.572 56.400 0.189 0.000 0.997 95 E CB -0.673 29.078 29.700 0.085 0.000 0.972 95 E HN 0.811 nan 8.360 nan 0.000 0.542 96 H N 0.589 119.702 119.070 0.072 0.000 2.432 96 H HA 0.289 4.845 4.556 0.000 0.000 0.226 96 H C -0.362 175.081 175.328 0.191 0.000 1.634 96 H CA -0.133 55.985 56.048 0.116 0.000 1.253 96 H CB 0.150 29.969 29.762 0.095 0.000 1.584 96 H HN 0.294 nan 8.280 nan 0.000 0.545 97 N N 0.994 119.845 118.700 0.252 0.000 2.217 97 N HA 0.033 4.773 4.740 0.000 0.000 0.239 97 N C 0.329 175.834 175.510 -0.008 0.000 1.330 97 N CA -0.096 53.083 53.050 0.215 0.000 0.838 97 N CB 0.564 39.130 38.487 0.130 0.000 1.287 97 N HN 0.201 nan 8.380 nan 0.000 0.498 98 K N -0.189 120.221 120.400 0.017 0.000 2.358 98 K HA 0.128 4.448 4.320 0.000 0.000 0.197 98 K C 1.129 177.656 176.600 -0.122 0.000 1.025 98 K CA -0.165 56.064 56.287 -0.097 0.000 1.104 98 K CB 0.083 32.555 32.500 -0.047 0.000 0.855 98 K HN 0.336 nan 8.250 nan 0.000 0.531 99 W N 0.603 121.873 121.300 -0.050 0.000 2.350 99 W HA -0.166 4.494 4.660 0.000 0.000 0.289 99 W C 1.192 177.695 176.519 -0.027 0.000 1.215 99 W CA 0.246 57.562 57.345 -0.049 0.000 1.236 99 W CB -0.794 28.646 29.460 -0.034 0.000 1.130 99 W HN -0.024 nan 8.180 nan 0.000 0.541 100 I N 1.953 121.884 120.570 -1.064 0.000 2.286 100 I HA -0.235 3.935 4.170 0.000 0.000 0.248 100 I C 2.635 178.522 176.117 -0.384 0.000 1.115 100 I CA 1.329 62.042 61.300 -0.979 0.000 1.392 100 I CB -0.801 36.556 38.000 -1.072 0.000 1.065 100 I HN -0.108 nan 8.210 nan 0.000 0.418 101 L N 0.336 121.390 121.223 -0.281 0.000 2.129 101 L HA -0.303 4.037 4.340 0.000 0.000 0.212 101 L C 2.545 179.356 176.870 -0.098 0.000 1.087 101 L CA 1.877 56.625 54.840 -0.153 0.000 0.757 101 L CB -0.810 41.181 42.059 -0.114 0.000 0.896 101 L HN 0.311 nan 8.230 nan 0.000 0.434 102 K N 0.983 121.342 120.400 -0.069 0.000 2.002 102 K HA -0.211 4.109 4.320 0.000 0.000 0.209 102 K C 1.882 178.466 176.600 -0.026 0.000 1.048 102 K CA 1.534 57.806 56.287 -0.025 0.000 0.930 102 K CB -0.052 32.465 32.500 0.029 0.000 0.714 102 K HN 0.194 nan 8.250 nan 0.000 0.438 103 K N 0.674 121.065 120.400 -0.015 0.000 2.585 103 K HA 0.020 4.340 4.320 0.000 0.000 0.194 103 K C 0.545 177.127 176.600 -0.028 0.000 1.037 103 K CA 0.224 56.509 56.287 -0.003 0.000 0.964 103 K CB -0.183 32.338 32.500 0.035 0.000 0.787 103 K HN 0.257 nan 8.250 nan 0.000 0.488 104 I N 0.805 121.342 120.570 -0.055 0.000 3.004 104 I HA -0.018 4.152 4.170 0.000 0.000 0.287 104 I C 1.385 177.430 176.117 -0.119 0.000 1.144 104 I CA 0.163 61.431 61.300 -0.053 0.000 1.353 104 I CB 0.701 38.670 38.000 -0.052 0.000 1.417 104 I HN 0.107 nan 8.210 nan 0.000 0.602 105 R N 2.804 123.193 120.500 -0.184 0.000 2.580 105 R HA 0.280 4.620 4.340 0.000 0.000 0.285 105 R C -0.978 174.712 176.300 -1.015 0.000 0.947 105 R CA 0.110 55.878 56.100 -0.553 0.000 1.102 105 R CB 0.669 30.590 30.300 -0.631 0.000 1.696 105 R HN 0.421 nan 8.270 nan 0.000 0.506 106 F N 0.741 120.681 119.950 -0.017 0.000 2.613 106 F HA 0.386 4.913 4.527 0.000 0.000 0.310 106 F C 0.446 176.269 175.800 0.038 0.000 1.085 106 F CA -0.998 56.995 58.000 -0.012 0.000 0.945 106 F CB 1.458 40.452 39.000 -0.011 0.000 1.298 106 F HN -0.302 nan 8.300 nan 0.000 0.455 107 Q N 0.868 120.812 119.800 0.241 0.000 2.392 107 Q HA 0.355 4.695 4.340 0.000 0.000 0.262 107 Q C 0.301 176.459 176.000 0.263 0.000 1.003 107 Q CA -0.172 55.750 55.803 0.199 0.000 0.888 107 Q CB 1.097 29.943 28.738 0.179 0.000 1.260 107 Q HN 0.942 nan 8.270 nan 0.000 0.435 108 G N 3.951 112.853 108.800 0.169 0.000 2.298 108 G HA2 -0.049 3.911 3.960 0.000 0.000 0.263 108 G HA3 -0.049 3.911 3.960 0.000 0.000 0.263 108 G C -0.018 174.960 174.900 0.130 0.000 1.229 108 G CA -0.347 44.835 45.100 0.137 0.000 0.976 108 G HN 0.815 nan 8.290 nan 0.000 0.459 109 N N 2.252 121.014 118.700 0.104 0.000 2.717 109 N HA 0.368 5.108 4.740 0.000 0.000 0.314 109 N C 0.172 175.561 175.510 -0.202 0.000 1.324 109 N CA -0.747 52.203 53.050 -0.167 0.000 0.902 109 N CB 0.256 38.355 38.487 -0.648 0.000 1.126 109 N HN 0.372 nan 8.380 nan 0.000 0.579 110 L N 0.214 121.237 121.223 -0.334 0.000 1.183 110 L HA -0.209 4.131 4.340 0.000 0.000 0.373 110 L C -0.274 176.516 176.870 -0.134 0.000 1.004 110 L CA 0.394 55.105 54.840 -0.214 0.000 1.207 110 L CB -1.229 40.739 42.059 -0.151 0.000 0.240 110 L HN 0.827 nan 8.230 nan 0.000 0.259 111 N N 2.419 121.050 118.700 -0.116 0.000 1.830 111 N HA -0.155 4.585 4.740 0.000 0.000 0.322 111 N C 1.069 176.545 175.510 -0.058 0.000 1.272 111 N CA 1.086 54.089 53.050 -0.078 0.000 0.789 111 N CB 0.501 38.950 38.487 -0.063 0.000 1.014 111 N HN 0.799 nan 8.380 nan 0.000 0.502 112 T N 1.940 116.466 114.554 -0.046 0.000 2.837 112 T HA -0.077 4.273 4.350 0.000 0.000 0.248 112 T C 0.789 175.472 174.700 -0.028 0.000 1.033 112 T CA 0.832 62.913 62.100 -0.032 0.000 1.150 112 T CB 0.129 68.983 68.868 -0.023 0.000 0.865 112 T HN 0.501 nan 8.240 nan 0.000 0.425 113 K N 0.772 121.156 120.400 -0.027 0.000 2.801 113 K HA -0.176 4.144 4.320 0.000 0.000 0.235 113 K C -0.018 176.570 176.600 -0.019 0.000 0.899 113 K CA 1.286 57.559 56.287 -0.023 0.000 0.670 113 K CB -1.481 31.003 32.500 -0.026 0.000 1.251 113 K HN 0.658 nan 8.250 nan 0.000 0.485 114 K N -1.417 118.973 120.400 -0.018 0.000 5.574 114 K HA 0.054 4.374 4.320 0.000 0.000 0.709 114 K C -1.208 175.383 176.600 -0.015 0.000 1.185 114 K CA 0.188 56.466 56.287 -0.014 0.000 0.941 114 K CB -0.069 32.423 32.500 -0.013 0.000 1.145 114 K HN 0.028 nan 8.250 nan 0.000 0.480 115 M N 3.346 122.938 119.600 -0.013 0.000 3.994 115 M HA -0.195 4.285 4.480 0.000 0.000 0.157 115 M C -0.700 175.590 176.300 -0.016 0.000 1.524 115 M CA 0.971 56.263 55.300 -0.013 0.000 1.081 115 M CB -1.780 30.812 32.600 -0.012 0.000 1.342 115 M HN 0.609 nan 8.290 nan 0.000 0.250 116 L N 1.048 122.261 121.223 -0.016 0.000 4.393 116 L HA -0.210 4.130 4.340 0.000 0.000 0.539 116 L C 1.009 177.867 176.870 -0.021 0.000 1.009 116 L CA 0.783 55.612 54.840 -0.018 0.000 0.545 116 L CB -0.451 41.596 42.059 -0.021 0.000 0.724 116 L HN 0.820 nan 8.230 nan 0.000 1.058 117 N N 4.955 123.646 118.700 -0.015 0.000 3.112 117 N HA 0.326 5.066 4.740 0.000 0.000 0.270 117 N C -1.456 174.053 175.510 -0.001 0.000 1.385 117 N CA -2.098 50.946 53.050 -0.011 0.000 0.986 117 N CB 0.905 39.386 38.487 -0.009 0.000 1.261 117 N HN 0.213 nan 8.380 nan 0.000 0.495 118 P HA 0.030 nan 4.420 nan 0.000 0.218 118 P C 0.109 177.415 177.300 0.010 0.000 1.147 118 P CA 1.278 64.369 63.100 -0.015 0.000 0.827 118 P CB -0.025 31.647 31.700 -0.047 0.000 0.778 119 G N -2.306 106.513 108.800 0.031 0.000 2.333 119 G HA2 0.075 4.035 3.960 0.000 0.000 0.330 119 G HA3 0.075 4.035 3.960 0.000 0.000 0.330 119 G C -1.643 173.319 174.900 0.104 0.000 1.465 119 G CA -0.921 44.228 45.100 0.083 0.000 0.996 119 G HN 0.149 nan 8.290 nan 0.000 0.655 120 K N -0.574 119.942 120.400 0.193 0.000 2.090 120 K HA 0.791 5.111 4.320 0.000 0.000 0.250 120 K C 0.356 177.114 176.600 0.264 0.000 1.004 120 K CA -0.704 55.715 56.287 0.219 0.000 0.919 120 K CB 0.537 33.205 32.500 0.280 0.000 1.045 120 K HN 0.474 nan 8.250 nan 0.000 0.471 121 L N 0.115 121.478 121.223 0.235 0.000 2.341 121 L HA 0.361 4.701 4.340 0.000 0.000 0.267 121 L C 1.158 178.234 176.870 0.344 0.000 1.022 121 L CA -0.838 54.138 54.840 0.227 0.000 0.844 121 L CB 1.155 43.284 42.059 0.116 0.000 1.436 121 L HN 0.720 nan 8.230 nan 0.000 0.483 122 S N -1.068 114.808 115.700 0.293 0.000 2.294 122 S HA 0.027 4.497 4.470 0.000 0.000 0.203 122 S C 0.409 175.116 174.600 0.177 0.000 1.022 122 S CA 0.023 58.429 58.200 0.342 0.000 0.955 122 S CB -0.105 63.255 63.200 0.266 0.000 0.943 122 S HN 0.572 nan 8.310 nan 0.000 0.472 123 E N 2.401 122.671 120.200 0.116 0.000 3.131 123 E HA -0.115 4.235 4.350 0.000 0.000 0.258 123 E C -0.143 176.489 176.600 0.052 0.000 0.901 123 E CA 0.612 57.053 56.400 0.068 0.000 0.964 123 E CB 0.078 29.814 29.700 0.060 0.000 0.903 123 E HN 0.473 nan 8.360 nan 0.000 0.537 124 Q N 1.958 121.769 119.800 0.018 0.000 2.297 124 Q HA 0.321 4.661 4.340 0.000 0.000 0.268 124 Q C -0.961 175.040 176.000 0.002 0.000 1.045 124 Q CA -1.012 54.793 55.803 0.004 0.000 0.861 124 Q CB 1.088 29.805 28.738 -0.035 0.000 1.344 124 Q HN 0.294 nan 8.270 nan 0.000 0.452 125 L N 3.594 124.819 121.223 0.003 0.000 2.312 125 L HA 0.154 4.494 4.340 0.000 0.000 0.287 125 L C -0.846 176.019 176.870 -0.008 0.000 1.091 125 L CA 0.239 55.080 54.840 0.002 0.000 0.846 125 L CB 0.324 42.388 42.059 0.007 0.000 1.219 125 L HN 0.541 nan 8.230 nan 0.000 0.439 126 D N 3.719 124.113 120.400 -0.010 0.000 2.349 126 D HA -0.046 4.594 4.640 0.000 0.000 0.266 126 D C 1.245 177.537 176.300 -0.013 0.000 1.293 126 D CA 0.030 54.020 54.000 -0.016 0.000 0.926 126 D CB 0.651 41.441 40.800 -0.016 0.000 1.090 126 D HN 0.374 nan 8.370 nan 0.000 0.502 127 R N 3.775 124.266 120.500 -0.015 0.000 2.083 127 R HA -0.178 4.162 4.340 0.000 0.000 0.237 127 R C 1.105 177.396 176.300 -0.014 0.000 1.137 127 R CA 1.535 57.627 56.100 -0.013 0.000 0.951 127 R CB -0.284 30.007 30.300 -0.016 0.000 0.851 127 R HN 0.629 nan 8.270 nan 0.000 0.434 128 E N -1.159 119.030 120.200 -0.018 0.000 2.394 128 E HA -0.131 4.219 4.350 0.000 0.000 0.202 128 E C 1.146 177.738 176.600 -0.014 0.000 1.029 128 E CA 0.880 57.269 56.400 -0.018 0.000 0.855 128 E CB 0.009 29.695 29.700 -0.023 0.000 0.770 128 E HN 0.673 nan 8.360 nan 0.000 0.527 129 G N -0.114 108.679 108.800 -0.011 0.000 3.118 129 G HA2 -0.101 3.859 3.960 0.000 0.000 0.105 129 G HA3 -0.101 3.859 3.960 0.000 0.000 0.105 129 G C -0.099 174.799 174.900 -0.004 0.000 1.918 129 G CA -0.592 44.503 45.100 -0.008 0.000 1.038 129 G HN -0.082 nan 8.290 nan 0.000 0.293 130 R N 0.824 121.321 120.500 -0.004 0.000 2.811 130 R HA 0.598 4.938 4.340 0.000 0.000 0.237 130 R C -0.165 176.137 176.300 0.003 0.000 1.231 130 R CA -0.200 55.901 56.100 0.001 0.000 1.070 130 R CB -0.216 30.084 30.300 0.000 0.000 1.126 130 R HN 0.450 nan 8.270 nan 0.000 0.540 131 K N 0.874 121.278 120.400 0.008 0.000 2.502 131 K HA 0.295 4.615 4.320 0.000 0.000 0.254 131 K C -0.841 175.766 176.600 0.011 0.000 0.947 131 K CA -0.431 55.864 56.287 0.012 0.000 0.834 131 K CB 1.084 33.598 32.500 0.023 0.000 1.112 131 K HN 0.329 nan 8.250 nan 0.000 0.427 132 R N 2.790 123.292 120.500 0.003 0.000 2.740 132 R HA 0.250 4.590 4.340 0.000 0.000 0.282 132 R C -0.718 175.581 176.300 -0.001 0.000 0.969 132 R CA -1.189 54.911 56.100 0.000 0.000 0.918 132 R CB 1.402 31.694 30.300 -0.014 0.000 1.175 132 R HN 0.676 nan 8.270 nan 0.000 0.464 133 N N 0.757 119.465 118.700 0.014 0.000 2.492 133 N HA -0.020 4.720 4.740 0.000 0.000 0.262 133 N C 0.929 176.424 175.510 -0.025 0.000 1.202 133 N CA 0.035 53.101 53.050 0.027 0.000 0.926 133 N CB 0.615 39.136 38.487 0.057 0.000 1.078 133 N HN 0.506 nan 8.380 nan 0.000 0.454 134 I N 2.734 123.244 120.570 -0.100 0.000 2.927 134 I HA 0.130 4.300 4.170 0.000 0.000 0.268 134 I C -0.098 175.836 176.117 -0.306 0.000 1.153 134 I CA 0.873 62.009 61.300 -0.273 0.000 1.459 134 I CB -0.040 37.667 38.000 -0.489 0.000 1.149 134 I HN 0.505 nan 8.210 nan 0.000 0.443 135 Y N 0.554 120.856 120.300 0.002 0.000 2.677 135 Y HA 0.356 4.906 4.550 0.000 0.000 0.428 135 Y C 0.519 176.447 175.900 0.047 0.000 1.390 135 Y CA -0.630 57.477 58.100 0.012 0.000 1.815 135 Y CB -0.112 38.359 38.460 0.018 0.000 1.738 135 Y HN -0.122 nan 8.280 nan 0.000 0.662 136 N N -0.045 118.817 118.700 0.270 0.000 2.399 136 N HA 0.096 4.836 4.740 0.000 0.000 0.284 136 N C 0.337 175.962 175.510 0.193 0.000 1.025 136 N CA -0.364 52.805 53.050 0.199 0.000 0.885 136 N CB 1.043 39.619 38.487 0.148 0.000 1.339 136 N HN 0.630 nan 8.380 nan 0.000 0.487 137 H N 2.416 121.550 119.070 0.106 0.000 2.497 137 H HA -0.195 4.361 4.556 0.000 0.000 0.294 137 H C 1.102 176.450 175.328 0.034 0.000 1.056 137 H CA 2.363 58.453 56.048 0.070 0.000 1.124 137 H CB 0.314 30.112 29.762 0.060 0.000 1.407 137 H HN 0.601 nan 8.280 nan 0.000 0.617 138 Q N -0.227 119.731 119.800 0.262 0.000 2.112 138 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 138 Q C 2.821 178.861 176.000 0.065 0.000 0.987 138 Q CA 1.934 57.809 55.803 0.121 0.000 0.858 138 Q CB -0.090 28.667 28.738 0.032 0.000 0.905 138 Q HN 0.522 nan 8.270 nan 0.000 0.420 139 I N -0.366 120.233 120.570 0.048 0.000 2.226 139 I HA -0.211 3.959 4.170 0.000 0.000 0.245 139 I C 2.237 178.347 176.117 -0.012 0.000 1.100 139 I CA 1.103 62.401 61.300 -0.004 0.000 1.374 139 I CB -0.562 37.419 38.000 -0.033 0.000 1.057 139 I HN 0.315 nan 8.210 nan 0.000 0.413 140 G N 0.253 109.060 108.800 0.012 0.000 2.402 140 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 140 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 140 G C 1.641 176.506 174.900 -0.057 0.000 1.162 140 G CA 1.277 46.349 45.100 -0.047 0.000 0.777 140 G HN 0.273 nan 8.290 nan 0.000 0.539 141 T N 1.645 116.195 114.554 -0.006 0.000 2.622 141 T HA -0.110 4.240 4.350 0.000 0.000 0.266 141 T C 2.376 177.056 174.700 -0.032 0.000 1.047 141 T CA 1.248 63.340 62.100 -0.014 0.000 1.159 141 T CB -0.248 68.659 68.868 0.065 0.000 0.863 141 T HN 0.234 nan 8.240 nan 0.000 0.422 142 I N 0.420 120.977 120.570 -0.021 0.000 2.118 142 I HA -0.267 3.903 4.170 0.000 0.000 0.241 142 I C 2.629 178.721 176.117 -0.042 0.000 1.070 142 I CA 1.556 62.835 61.300 -0.035 0.000 1.327 142 I CB -0.433 37.545 38.000 -0.037 0.000 1.034 142 I HN 0.222 nan 8.210 nan 0.000 0.405 143 M N 0.458 120.029 119.600 -0.048 0.000 2.163 143 M HA -0.286 4.194 4.480 0.000 0.000 0.258 143 M C 2.534 178.805 176.300 -0.048 0.000 1.071 143 M CA 2.353 57.623 55.300 -0.051 0.000 1.093 143 M CB -0.258 32.300 32.600 -0.071 0.000 1.285 143 M HN 0.126 nan 8.290 nan 0.000 0.420 144 S N -0.375 115.283 115.700 -0.070 0.000 2.400 144 S HA -0.182 4.288 4.470 0.000 0.000 0.232 144 S C 1.933 176.492 174.600 -0.070 0.000 1.025 144 S CA 1.341 59.492 58.200 -0.081 0.000 0.993 144 S CB -0.614 62.502 63.200 -0.140 0.000 0.808 144 S HN 0.685 nan 8.310 nan 0.000 0.478 145 S N 2.097 117.760 115.700 -0.061 0.000 2.369 145 S HA -0.149 4.321 4.470 0.000 0.000 0.225 145 S C 1.331 175.908 174.600 -0.039 0.000 1.043 145 S CA 1.299 59.468 58.200 -0.052 0.000 1.074 145 S CB -0.647 62.525 63.200 -0.047 0.000 0.962 145 S HN 0.567 nan 8.310 nan 0.000 0.433 146 A N 0.789 123.594 122.820 -0.025 0.000 2.791 146 A HA 0.620 4.940 4.320 0.000 0.000 0.212 146 A C 1.801 179.388 177.584 0.004 0.000 1.976 146 A CA 0.400 52.433 52.037 -0.007 0.000 0.920 146 A CB -1.375 17.630 19.000 0.008 0.000 1.800 146 A HN 0.661 nan 8.150 nan 0.000 0.773 147 G N -1.130 107.688 108.800 0.030 0.000 2.688 147 G HA2 0.282 4.242 3.960 0.000 0.000 0.211 147 G HA3 0.282 4.242 3.960 0.000 0.000 0.211 147 G C 0.450 175.376 174.900 0.044 0.000 1.399 147 G CA 0.287 45.410 45.100 0.038 0.000 0.901 147 G HN 0.892 nan 8.290 nan 0.000 0.555 148 I N 0.460 121.088 120.570 0.097 0.000 2.990 148 I HA -0.231 3.939 4.170 0.000 0.000 0.126 148 I C -0.163 175.951 176.117 -0.006 0.000 0.911 148 I CA 0.457 61.787 61.300 0.049 0.000 2.775 148 I CB -0.104 37.906 38.000 0.016 0.000 0.775 148 I HN 0.302 nan 8.210 nan 0.000 0.350 149 R N 7.021 127.500 120.500 -0.034 0.000 2.278 149 R HA 0.386 4.726 4.340 0.000 0.000 0.322 149 R C 0.949 177.154 176.300 -0.158 0.000 1.058 149 R CA -0.735 55.328 56.100 -0.062 0.000 0.991 149 R CB 0.685 30.929 30.300 -0.094 0.000 1.140 149 R HN 0.571 nan 8.270 nan 0.000 0.518 150 L N 2.078 123.218 121.223 -0.139 0.000 2.197 150 L HA -0.311 4.029 4.340 0.000 0.000 0.215 150 L C 2.279 178.904 176.870 -0.407 0.000 1.095 150 L CA 1.638 56.281 54.840 -0.328 0.000 0.764 150 L CB -0.426 41.192 42.059 -0.735 0.000 0.897 150 L HN 0.680 nan 8.230 nan 0.000 0.436 151 E N 0.517 120.362 120.200 -0.591 0.000 2.208 151 E HA -0.210 4.140 4.350 0.000 0.000 0.193 151 E C 1.532 177.508 176.600 -1.041 0.000 0.988 151 E CA 0.921 56.806 56.400 -0.859 0.000 0.828 151 E CB -0.149 28.996 29.700 -0.925 0.000 0.763 151 E HN 0.488 nan 8.360 nan 0.000 0.478 152 K N 0.674 120.596 120.400 -0.797 0.000 2.387 152 K HA 0.238 4.558 4.320 0.000 0.000 0.198 152 K C 0.239 176.673 176.600 -0.276 0.000 1.022 152 K CA -0.217 55.690 56.287 -0.633 0.000 1.128 152 K CB 0.309 32.518 32.500 -0.485 0.000 0.853 152 K HN 0.131 nan 8.250 nan 0.000 0.523 153 L N 2.763 123.852 121.223 -0.224 0.000 2.455 153 L HA 0.088 4.428 4.340 0.000 0.000 0.272 153 L C -2.101 174.722 176.870 -0.078 0.000 1.174 153 L CA -1.821 52.946 54.840 -0.122 0.000 0.869 153 L CB 0.260 42.276 42.059 -0.072 0.000 1.130 153 L HN -0.251 nan 8.230 nan 0.000 0.474 154 P HA 0.037 nan 4.420 nan 0.000 0.248 154 P C -0.758 176.528 177.300 -0.024 0.000 1.550 154 P CA 0.468 63.549 63.100 -0.033 0.000 1.252 154 P CB -0.215 31.461 31.700 -0.039 0.000 1.869 155 I N 2.996 123.553 120.570 -0.021 0.000 2.563 155 I HA 0.189 4.359 4.170 0.000 0.000 0.285 155 I C -1.261 174.846 176.117 -0.017 0.000 1.123 155 I CA -0.764 60.521 61.300 -0.024 0.000 1.059 155 I CB 1.964 39.939 38.000 -0.042 0.000 1.229 155 I HN -0.223 nan 8.210 nan 0.000 0.442 156 V N 7.480 127.390 119.914 -0.008 0.000 2.305 156 V HA 0.483 4.603 4.120 0.000 0.000 0.275 156 V C 0.452 176.540 176.094 -0.010 0.000 1.020 156 V CA -0.774 61.527 62.300 0.002 0.000 0.811 156 V CB 1.012 32.845 31.823 0.017 0.000 1.031 156 V HN 0.710 nan 8.190 nan 0.000 0.439 157 R N 3.116 123.603 120.500 -0.021 0.000 2.504 157 R HA 0.423 4.763 4.340 0.000 0.000 0.291 157 R C -0.010 176.280 176.300 -0.018 0.000 0.974 157 R CA 0.791 56.874 56.100 -0.028 0.000 1.077 157 R CB 0.340 30.617 30.300 -0.037 0.000 0.926 157 R HN 0.901 nan 8.270 nan 0.000 0.407 158 A N 3.702 126.511 122.820 -0.018 0.000 2.572 158 A HA 0.382 4.702 4.320 0.000 0.000 0.295 158 A C -1.073 176.501 177.584 -0.018 0.000 1.072 158 A CA -0.554 51.475 52.037 -0.012 0.000 0.691 158 A CB 2.235 21.234 19.000 -0.002 0.000 1.291 158 A HN 0.719 nan 8.150 nan 0.000 0.404 159 Q N 1.037 120.829 119.800 -0.014 0.000 3.551 159 Q HA 0.050 4.390 4.340 0.000 0.000 0.188 159 Q C -0.532 175.464 176.000 -0.007 0.000 0.665 159 Q CA 0.515 56.307 55.803 -0.019 0.000 0.956 159 Q CB 0.166 28.877 28.738 -0.044 0.000 1.544 159 Q HN 0.979 nan 8.270 nan 0.000 0.373 160 T N -1.145 113.413 114.554 0.007 0.000 4.210 160 T HA 0.150 4.500 4.350 0.000 0.000 0.229 160 T C 0.052 174.768 174.700 0.026 0.000 0.813 160 T CA 0.140 62.247 62.100 0.012 0.000 0.888 160 T CB -0.131 68.746 68.868 0.015 0.000 1.327 160 T HN 0.176 nan 8.240 nan 0.000 0.739 161 D N 0.599 121.012 120.400 0.021 0.000 2.668 161 D HA 0.471 5.111 4.640 0.000 0.000 0.249 161 D C 1.170 177.487 176.300 0.029 0.000 1.150 161 D CA -0.468 53.561 54.000 0.048 0.000 1.090 161 D CB 0.834 41.658 40.800 0.041 0.000 1.244 161 D HN 0.144 nan 8.370 nan 0.000 0.636 162 T N -1.413 113.178 114.554 0.062 0.000 9.639 162 T HA -0.271 4.079 4.350 0.000 0.000 0.362 162 T C 1.140 175.818 174.700 -0.037 0.000 1.812 162 T CA 2.217 64.320 62.100 0.006 0.000 2.782 162 T CB -0.821 68.022 68.868 -0.041 0.000 2.606 162 T HN 0.353 nan 8.240 nan 0.000 1.105 163 K N 1.566 121.973 120.400 0.012 0.000 2.172 163 K HA 0.151 4.471 4.320 0.000 0.000 0.203 163 K C 2.180 178.805 176.600 0.041 0.000 1.040 163 K CA 1.853 58.148 56.287 0.014 0.000 0.974 163 K CB -0.433 32.079 32.500 0.020 0.000 0.857 163 K HN 0.497 nan 8.250 nan 0.000 0.464 164 T N -1.429 113.165 114.554 0.067 0.000 3.040 164 T HA 0.091 4.441 4.350 0.000 0.000 0.250 164 T C 1.464 176.233 174.700 0.115 0.000 1.058 164 T CA -0.114 62.032 62.100 0.077 0.000 0.988 164 T CB -0.418 68.487 68.868 0.061 0.000 0.993 164 T HN 0.140 nan 8.240 nan 0.000 0.519 165 F N 2.426 122.371 119.950 -0.009 0.000 2.307 165 F HA -0.064 4.463 4.527 0.000 0.000 0.301 165 F C 1.845 177.708 175.800 0.104 0.000 1.076 165 F CA 0.936 58.944 58.000 0.014 0.000 1.383 165 F CB -0.586 38.393 39.000 -0.036 0.000 1.055 165 F HN 0.378 nan 8.300 nan 0.000 0.526 166 H N -1.751 117.222 119.070 -0.162 0.000 2.497 166 H HA -0.032 4.524 4.556 0.000 0.000 0.282 166 H C 1.838 177.056 175.328 -0.182 0.000 1.003 166 H CA 0.609 56.509 56.048 -0.247 0.000 1.307 166 H CB 0.306 30.010 29.762 -0.097 0.000 1.437 166 H HN 0.204 nan 8.280 nan 0.000 0.544 167 E N 1.151 121.368 120.200 0.029 0.000 2.047 167 E HA -0.089 4.261 4.350 0.000 0.000 0.191 167 E C 2.299 178.871 176.600 -0.046 0.000 0.987 167 E CA 1.051 57.447 56.400 -0.006 0.000 0.799 167 E CB -0.149 29.562 29.700 0.018 0.000 0.752 167 E HN 0.413 nan 8.360 nan 0.000 0.449 168 A N 0.808 123.604 122.820 -0.041 0.000 1.859 168 A HA -0.223 4.097 4.320 0.000 0.000 0.217 168 A C 2.315 179.831 177.584 -0.114 0.000 1.198 168 A CA 1.933 53.943 52.037 -0.045 0.000 0.629 168 A CB -1.042 17.961 19.000 0.006 0.000 0.830 168 A HN 0.338 nan 8.150 nan 0.000 0.446 169 I N -1.030 119.413 120.570 -0.211 0.000 2.399 169 I HA -0.308 3.862 4.170 0.000 0.000 0.254 169 I C 2.684 178.634 176.117 -0.278 0.000 1.146 169 I CA 1.903 63.023 61.300 -0.300 0.000 1.412 169 I CB -0.337 37.407 38.000 -0.426 0.000 1.076 169 I HN 0.409 nan 8.210 nan 0.000 0.432 170 R N 0.869 121.249 120.500 -0.199 0.000 2.052 170 R HA -0.118 4.222 4.340 0.000 0.000 0.224 170 R C 1.994 178.223 176.300 -0.119 0.000 1.149 170 R CA 1.454 57.457 56.100 -0.163 0.000 0.962 170 R CB -0.075 30.154 30.300 -0.119 0.000 0.856 170 R HN 0.205 nan 8.270 nan 0.000 0.433 171 D N 1.240 121.589 120.400 -0.084 0.000 2.137 171 D HA -0.184 4.456 4.640 0.000 0.000 0.189 171 D C 0.572 176.834 176.300 -0.063 0.000 0.998 171 D CA 1.800 55.765 54.000 -0.057 0.000 0.839 171 D CB -0.105 40.675 40.800 -0.034 0.000 0.962 171 D HN 0.436 nan 8.370 nan 0.000 0.446 172 K N -0.524 119.835 120.400 -0.068 0.000 2.416 172 K HA 0.464 4.784 4.320 0.000 0.000 0.244 172 K C 0.984 177.518 176.600 -0.110 0.000 1.044 172 K CA -0.783 55.465 56.287 -0.065 0.000 0.972 172 K CB 1.851 34.332 32.500 -0.033 0.000 1.286 172 K HN -0.080 nan 8.250 nan 0.000 0.500 173 I N -1.986 118.525 120.570 -0.098 0.000 3.969 173 I HA -0.365 3.805 4.170 0.000 0.000 0.133 173 I C 0.027 176.033 176.117 -0.186 0.000 0.412 173 I CA 1.758 62.975 61.300 -0.138 0.000 1.227 173 I CB -1.171 36.709 38.000 -0.200 0.000 1.082 173 I HN 0.868 nan 8.210 nan 0.000 0.204 174 D N 3.307 123.590 120.400 -0.195 0.000 2.468 174 D HA 0.461 5.101 4.640 0.000 0.000 0.218 174 D C -0.140 176.091 176.300 -0.115 0.000 1.155 174 D CA 0.010 53.900 54.000 -0.183 0.000 0.924 174 D CB 0.269 40.952 40.800 -0.194 0.000 1.029 174 D HN 0.488 nan 8.370 nan 0.000 0.515 175 K N -0.055 120.289 120.400 -0.093 0.000 2.617 175 K HA 0.539 4.859 4.320 0.000 0.000 0.293 175 K C -1.176 175.390 176.600 -0.057 0.000 1.034 175 K CA -1.066 55.180 56.287 -0.069 0.000 0.884 175 K CB 0.358 32.819 32.500 -0.066 0.000 1.541 175 K HN 0.115 nan 8.250 nan 0.000 0.409 176 S N -0.360 115.311 115.700 -0.048 0.000 2.508 176 S HA 0.190 4.660 4.470 0.000 0.000 0.284 176 S C -0.319 174.253 174.600 -0.047 0.000 1.192 176 S CA -0.899 57.277 58.200 -0.041 0.000 1.070 176 S CB 0.726 63.907 63.200 -0.032 0.000 1.004 176 S HN 0.587 nan 8.310 nan 0.000 0.493 177 E N 3.109 123.282 120.200 -0.046 0.000 2.383 177 E HA 0.030 4.380 4.350 0.000 0.000 0.257 177 E C -0.296 176.270 176.600 -0.057 0.000 1.079 177 E CA -0.682 55.684 56.400 -0.057 0.000 0.934 177 E CB -0.093 29.575 29.700 -0.053 0.000 0.978 177 E HN 0.547 nan 8.360 nan 0.000 0.462 178 N N 3.398 122.053 118.700 -0.075 0.000 2.028 178 N HA -0.191 4.549 4.740 0.000 0.000 0.277 178 N C 0.027 175.507 175.510 -0.051 0.000 1.212 178 N CA 0.937 53.941 53.050 -0.077 0.000 0.833 178 N CB 0.229 38.643 38.487 -0.120 0.000 1.058 178 N HN 0.618 nan 8.380 nan 0.000 0.475 179 R N 0.624 121.103 120.500 -0.034 0.000 2.349 179 R HA 0.365 4.705 4.340 0.000 0.000 0.299 179 R C -0.358 175.939 176.300 -0.007 0.000 1.027 179 R CA -0.578 55.517 56.100 -0.008 0.000 0.958 179 R CB 1.033 31.340 30.300 0.012 0.000 1.047 179 R HN 0.479 nan 8.270 nan 0.000 0.468 180 Q N 1.536 121.341 119.800 0.007 0.000 2.451 180 Q HA 0.299 4.639 4.340 0.000 0.000 0.281 180 Q C -1.001 175.010 176.000 0.018 0.000 1.099 180 Q CA -1.388 54.416 55.803 0.003 0.000 0.806 180 Q CB 2.179 30.920 28.738 0.005 0.000 1.419 180 Q HN 0.621 nan 8.270 nan 0.000 0.427 181 N N 1.786 120.491 118.700 0.007 0.000 2.454 181 N HA 0.015 4.755 4.740 0.000 0.000 0.260 181 N C -2.152 173.371 175.510 0.022 0.000 1.218 181 N CA -0.752 52.314 53.050 0.027 0.000 0.904 181 N CB 0.270 38.787 38.487 0.050 0.000 1.065 181 N HN 0.300 nan 8.380 nan 0.000 0.462 182 P HA -0.133 nan 4.420 nan 0.000 0.214 182 P C 0.107 177.439 177.300 0.054 0.000 1.162 182 P CA 1.404 64.537 63.100 0.054 0.000 0.879 182 P CB 0.052 31.777 31.700 0.042 0.000 0.786 183 E N 0.185 120.414 120.200 0.049 0.000 2.888 183 E HA 0.052 4.402 4.350 0.000 0.000 0.271 183 E C 0.835 177.451 176.600 0.026 0.000 1.527 183 E CA 0.144 56.578 56.400 0.056 0.000 1.700 183 E CB -1.285 28.462 29.700 0.079 0.000 1.410 183 E HN 0.273 nan 8.360 nan 0.000 0.445 184 L N -2.698 118.484 121.223 -0.069 0.000 2.638 184 L HA 0.288 4.628 4.340 0.000 0.000 0.195 184 L C 1.653 178.331 176.870 -0.321 0.000 1.065 184 L CA 0.765 55.423 54.840 -0.303 0.000 0.859 184 L CB -0.476 41.272 42.059 -0.520 0.000 1.269 184 L HN 0.130 nan 8.230 nan 0.000 0.484 185 H N 1.455 120.430 119.070 -0.158 0.000 2.489 185 H HA -0.042 4.514 4.556 0.000 0.000 0.295 185 H C 1.390 176.669 175.328 -0.082 0.000 1.082 185 H CA 1.606 57.575 56.048 -0.131 0.000 1.295 185 H CB -0.163 29.539 29.762 -0.100 0.000 1.380 185 H HN 0.567 nan 8.280 nan 0.000 0.548 186 N N 1.303 120.035 118.700 0.053 0.000 2.062 186 N HA -0.115 4.625 4.740 0.000 0.000 0.191 186 N C 1.902 177.442 175.510 0.051 0.000 1.042 186 N CA 0.826 53.914 53.050 0.064 0.000 0.845 186 N CB -0.061 38.470 38.487 0.074 0.000 1.024 186 N HN 0.409 nan 8.380 nan 0.000 0.424 187 K N 1.368 121.787 120.400 0.031 0.000 2.001 187 K HA -0.081 4.239 4.320 0.000 0.000 0.214 187 K C 2.308 178.846 176.600 -0.103 0.000 1.050 187 K CA 0.971 57.289 56.287 0.051 0.000 0.934 187 K CB -0.458 32.128 32.500 0.143 0.000 0.718 187 K HN 0.128 nan 8.250 nan 0.000 0.443 188 L N 1.231 122.324 121.223 -0.216 0.000 2.043 188 L HA -0.229 4.111 4.340 0.000 0.000 0.212 188 L C 2.589 179.398 176.870 -0.101 0.000 1.075 188 L CA 1.193 55.901 54.840 -0.220 0.000 0.752 188 L CB -0.584 41.306 42.059 -0.281 0.000 0.891 188 L HN 0.323 nan 8.230 nan 0.000 0.432 189 L N -0.056 121.138 121.223 -0.048 0.000 2.046 189 L HA -0.252 4.088 4.340 0.000 0.000 0.208 189 L C 2.567 179.457 176.870 0.034 0.000 1.077 189 L CA 1.532 56.360 54.840 -0.020 0.000 0.747 189 L CB -0.163 41.913 42.059 0.028 0.000 0.896 189 L HN 0.402 nan 8.230 nan 0.000 0.432 190 E N 0.508 120.763 120.200 0.093 0.000 2.007 190 E HA -0.271 4.079 4.350 0.000 0.000 0.194 190 E C 2.247 178.898 176.600 0.084 0.000 0.999 190 E CA 1.861 58.364 56.400 0.173 0.000 0.811 190 E CB -0.225 29.587 29.700 0.188 0.000 0.762 190 E HN 0.528 nan 8.360 nan 0.000 0.450 191 I N 0.842 121.381 120.570 -0.051 0.000 2.229 191 I HA -0.302 3.868 4.170 0.000 0.000 0.250 191 I C 2.424 178.502 176.117 -0.066 0.000 1.096 191 I CA 1.271 62.492 61.300 -0.131 0.000 1.358 191 I CB -0.494 37.306 38.000 -0.332 0.000 1.047 191 I HN 0.265 nan 8.210 nan 0.000 0.422 192 F N 1.809 121.637 119.950 -0.204 0.000 2.095 192 F HA -0.265 4.262 4.527 0.000 0.000 0.298 192 F C 2.683 178.321 175.800 -0.270 0.000 1.104 192 F CA 1.850 59.693 58.000 -0.263 0.000 1.232 192 F CB -0.749 38.012 39.000 -0.398 0.000 0.987 192 F HN 0.115 nan 8.300 nan 0.000 0.475 193 H N -0.293 118.538 119.070 -0.397 0.000 2.457 193 H HA -0.120 4.436 4.556 0.000 0.000 0.297 193 H C 2.404 177.522 175.328 -0.349 0.000 1.092 193 H CA 1.897 57.645 56.048 -0.500 0.000 1.309 193 H CB -1.065 28.588 29.762 -0.182 0.000 1.382 193 H HN 0.430 nan 8.280 nan 0.000 0.535 194 T N -0.760 113.739 114.554 -0.092 0.000 3.085 194 T HA -0.015 4.335 4.350 0.000 0.000 0.263 194 T C 1.586 176.237 174.700 -0.082 0.000 1.127 194 T CA 0.881 62.959 62.100 -0.037 0.000 1.103 194 T CB -0.422 68.480 68.868 0.055 0.000 0.921 194 T HN 0.368 nan 8.240 nan 0.000 0.510 195 I N -1.546 118.908 120.570 -0.193 0.000 4.147 195 I HA 0.704 4.874 4.170 0.000 0.000 0.329 195 I C 0.840 176.807 176.117 -0.249 0.000 1.424 195 I CA -1.376 59.841 61.300 -0.138 0.000 1.127 195 I CB -0.391 37.579 38.000 -0.051 0.000 1.128 195 I HN 0.158 nan 8.210 nan 0.000 0.417 196 A N 0.960 123.446 122.820 -0.557 0.000 2.387 196 A HA 0.512 4.832 4.320 0.000 0.000 0.251 196 A C 0.076 177.540 177.584 -0.200 0.000 1.113 196 A CA 0.202 51.784 52.037 -0.758 0.000 0.794 196 A CB 0.093 18.331 19.000 -1.271 0.000 1.069 196 A HN 0.556 nan 8.150 nan 0.000 0.506 197 Q N -0.473 119.329 119.800 0.004 0.000 2.589 197 Q HA 0.297 4.637 4.340 0.000 0.000 0.245 197 Q C -2.272 173.849 176.000 0.200 0.000 0.931 197 Q CA -1.460 54.440 55.803 0.161 0.000 0.730 197 Q CB 2.025 30.918 28.738 0.259 0.000 1.315 197 Q HN 0.455 nan 8.270 nan 0.000 0.469 198 P HA -0.204 nan 4.420 nan 0.000 0.218 198 P C 1.411 178.729 177.300 0.030 0.000 1.149 198 P CA 1.329 64.473 63.100 0.073 0.000 0.817 198 P CB 0.219 31.952 31.700 0.056 0.000 0.785 199 T N -1.918 112.662 114.554 0.042 0.000 2.751 199 T HA -0.198 4.152 4.350 0.000 0.000 0.268 199 T C 1.431 176.128 174.700 -0.006 0.000 1.045 199 T CA 1.457 63.569 62.100 0.020 0.000 1.142 199 T CB -0.873 68.013 68.868 0.031 0.000 0.851 199 T HN 0.065 nan 8.240 nan 0.000 0.474 200 L N -0.625 120.605 121.223 0.011 0.000 2.701 200 L HA 0.381 4.721 4.340 0.000 0.000 0.238 200 L C 1.150 177.950 176.870 -0.116 0.000 1.106 200 L CA -0.432 54.365 54.840 -0.071 0.000 0.898 200 L CB -0.011 42.019 42.059 -0.048 0.000 1.188 200 L HN 0.138 nan 8.230 nan 0.000 0.508 201 K N 0.919 121.239 120.400 -0.135 0.000 2.473 201 K HA -0.170 4.150 4.320 0.000 0.000 0.277 201 K C 0.207 176.627 176.600 -0.300 0.000 1.052 201 K CA 0.499 56.495 56.287 -0.485 0.000 1.114 201 K CB 0.009 32.135 32.500 -0.624 0.000 0.869 201 K HN 0.239 nan 8.250 nan 0.000 0.481 202 H N 0.499 119.410 119.070 -0.266 0.000 3.366 202 H HA -0.196 4.360 4.556 0.000 0.000 0.233 202 H C 1.283 176.583 175.328 -0.046 0.000 1.102 202 H CA 1.650 57.647 56.048 -0.085 0.000 1.184 202 H CB -1.880 27.836 29.762 -0.076 0.000 1.216 202 H HN 0.899 nan 8.280 nan 0.000 0.317 203 T N -2.887 111.629 114.554 -0.064 0.000 2.942 203 T HA -0.060 4.290 4.350 0.000 0.000 0.265 203 T C 1.090 175.781 174.700 -0.014 0.000 1.062 203 T CA 0.349 62.406 62.100 -0.071 0.000 1.139 203 T CB -0.223 68.542 68.868 -0.172 0.000 0.883 203 T HN 0.390 nan 8.240 nan 0.000 0.468 204 Y N 1.957 122.209 120.300 -0.080 0.000 2.717 204 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 204 Y C 1.283 177.194 175.900 0.017 0.000 1.217 204 Y CA -0.224 57.716 58.100 -0.267 0.000 1.506 204 Y CB 0.345 38.165 38.460 -1.066 0.000 1.268 204 Y HN 0.477 nan 8.280 nan 0.000 0.561 205 G N 2.496 111.485 108.800 0.314 0.000 2.677 205 G HA2 0.264 4.224 3.960 0.000 0.000 0.291 205 G HA3 0.264 4.224 3.960 0.000 0.000 0.291 205 G C -1.561 173.395 174.900 0.094 0.000 1.435 205 G CA -0.986 44.311 45.100 0.328 0.000 0.826 205 G HN 0.607 nan 8.290 nan 0.000 0.491 206 E N -0.893 119.178 120.200 -0.216 0.000 2.598 206 E HA 0.157 4.507 4.350 0.000 0.000 0.273 206 E C 0.680 177.274 176.600 -0.010 0.000 1.029 206 E CA 0.187 56.429 56.400 -0.262 0.000 0.985 206 E CB 0.544 30.125 29.700 -0.198 0.000 0.988 206 E HN 0.659 nan 8.360 nan 0.000 0.460 207 V N 0.134 120.045 119.914 -0.004 0.000 3.234 207 V HA 0.529 4.649 4.120 0.000 0.000 0.317 207 V C -0.055 176.013 176.094 -0.044 0.000 1.147 207 V CA -0.376 61.917 62.300 -0.012 0.000 1.037 207 V CB 1.500 33.299 31.823 -0.041 0.000 1.148 207 V HN 0.777 nan 8.190 nan 0.000 0.455 208 T N -0.663 113.800 114.554 -0.151 0.000 2.723 208 T HA 0.276 4.626 4.350 0.000 0.000 0.297 208 T C 0.731 175.401 174.700 -0.051 0.000 0.925 208 T CA -0.155 61.764 62.100 -0.301 0.000 1.030 208 T CB -0.428 68.237 68.868 -0.338 0.000 0.905 208 T HN 0.870 nan 8.240 nan 0.000 0.502 209 W N 1.756 123.009 121.300 -0.078 0.000 2.437 209 W HA -0.421 4.239 4.660 0.000 0.000 0.352 209 W C 1.958 178.415 176.519 -0.104 0.000 1.574 209 W CA 1.469 58.765 57.345 -0.081 0.000 1.476 209 W CB -0.898 28.528 29.460 -0.057 0.000 0.957 209 W HN 0.532 nan 8.180 nan 0.000 0.491 210 E N 0.489 120.800 120.200 0.186 0.000 2.301 210 E HA -0.228 4.122 4.350 0.000 0.000 0.202 210 E C 1.075 177.656 176.600 -0.032 0.000 1.017 210 E CA 1.899 58.331 56.400 0.054 0.000 0.831 210 E CB -0.588 29.129 29.700 0.029 0.000 0.742 210 E HN 0.514 nan 8.360 nan 0.000 0.491 211 Q N 0.019 119.758 119.800 -0.101 0.000 2.563 211 Q HA 0.484 4.824 4.340 0.000 0.000 0.232 211 Q C 0.108 175.846 176.000 -0.437 0.000 1.106 211 Q CA -0.272 55.387 55.803 -0.241 0.000 0.913 211 Q CB 0.776 29.361 28.738 -0.254 0.000 1.175 211 Q HN 0.156 nan 8.270 nan 0.000 0.540 212 L N 1.333 122.371 121.223 -0.308 0.000 2.303 212 L HA -0.106 4.234 4.340 0.000 0.000 0.448 212 L C 0.506 177.348 176.870 -0.046 0.000 0.924 212 L CA 1.425 56.123 54.840 -0.237 0.000 1.998 212 L CB -0.198 41.763 42.059 -0.164 0.000 1.970 212 L HN 0.541 nan 8.230 nan 0.000 0.498 213 E N 0.941 121.120 120.200 -0.034 0.000 2.102 213 E HA 0.321 4.671 4.350 0.000 0.000 0.190 213 E C 1.198 177.804 176.600 0.010 0.000 0.971 213 E CA 0.647 57.049 56.400 0.003 0.000 0.821 213 E CB -0.025 29.682 29.700 0.012 0.000 0.777 213 E HN 0.454 nan 8.360 nan 0.000 0.460 214 A N 1.890 124.709 122.820 -0.002 0.000 3.029 214 A HA 0.450 4.770 4.320 0.000 0.000 0.251 214 A C 0.363 177.964 177.584 0.030 0.000 1.749 214 A CA 0.590 52.636 52.037 0.015 0.000 1.386 214 A CB -0.826 18.178 19.000 0.008 0.000 1.043 214 A HN 0.254 nan 8.150 nan 0.000 0.638 215 G N -0.787 108.038 108.800 0.042 0.000 2.238 215 G HA2 0.588 4.548 3.960 0.000 0.000 0.276 215 G HA3 0.588 4.548 3.960 0.000 0.000 0.276 215 G C -0.854 174.094 174.900 0.080 0.000 1.744 215 G CA 0.472 45.611 45.100 0.064 0.000 0.912 215 G HN 2.209 nan 8.290 nan 0.000 0.744 216 V N -2.288 117.694 119.914 0.114 0.000 2.195 216 V HA 0.405 4.525 4.120 0.000 0.000 0.323 216 V C -1.558 174.598 176.094 0.102 0.000 1.705 216 V CA -0.860 61.514 62.300 0.123 0.000 0.779 216 V CB 0.586 32.451 31.823 0.070 0.000 1.183 216 V HN 1.865 nan 8.190 nan 0.000 0.246 217 N N 0.896 119.634 118.700 0.062 0.000 2.443 217 N HA 0.545 5.285 4.740 0.000 0.000 0.269 217 N C 0.868 176.363 175.510 -0.024 0.000 0.985 217 N CA -0.476 52.572 53.050 -0.004 0.000 0.921 217 N CB 1.988 40.431 38.487 -0.074 0.000 1.195 217 N HN 0.753 nan 8.380 nan 0.000 0.492 218 R N 1.685 122.168 120.500 -0.027 0.000 2.103 218 R HA -0.054 4.286 4.340 0.000 0.000 0.242 218 R C 0.228 176.502 176.300 -0.043 0.000 1.142 218 R CA 1.026 57.109 56.100 -0.029 0.000 0.960 218 R CB -0.010 30.272 30.300 -0.029 0.000 0.858 218 R HN 0.403 nan 8.270 nan 0.000 0.439 219 K N 1.497 121.861 120.400 -0.060 0.000 3.256 219 K HA 0.032 4.352 4.320 0.000 0.000 0.285 219 K C 0.132 176.672 176.600 -0.099 0.000 1.086 219 K CA 0.199 56.441 56.287 -0.075 0.000 1.125 219 K CB -0.461 31.989 32.500 -0.083 0.000 1.292 219 K HN 0.219 nan 8.250 nan 0.000 0.312 220 G N 0.694 109.441 108.800 -0.087 0.000 2.922 220 G HA2 0.383 4.343 3.960 0.000 0.000 0.335 220 G HA3 0.383 4.343 3.960 0.000 0.000 0.335 220 G C 0.072 174.887 174.900 -0.142 0.000 1.016 220 G CA -0.410 44.619 45.100 -0.118 0.000 1.306 220 G HN 0.419 nan 8.290 nan 0.000 0.465 221 A N 1.357 124.041 122.820 -0.226 0.000 1.924 221 A HA 0.086 4.406 4.320 0.000 0.000 0.337 221 A C 1.991 179.559 177.584 -0.028 0.000 0.749 221 A CA 1.015 52.905 52.037 -0.244 0.000 1.513 221 A CB -0.446 18.085 19.000 -0.782 0.000 0.617 221 A HN 2.136 nan 8.150 nan 0.000 0.212 222 A N 3.198 126.051 122.820 0.055 0.000 1.882 222 A HA 0.223 4.543 4.320 0.000 0.000 0.220 222 A C 2.515 180.232 177.584 0.220 0.000 1.253 222 A CA 2.624 54.724 52.037 0.105 0.000 0.664 222 A CB -0.786 18.259 19.000 0.074 0.000 0.838 222 A HN 3.043 nan 8.150 nan 0.000 0.460 223 G N -4.393 104.630 108.800 0.371 0.000 2.245 223 G HA2 0.174 4.134 3.960 0.000 0.000 0.116 223 G HA3 0.174 4.134 3.960 0.000 0.000 0.116 223 G C 0.270 175.381 174.900 0.352 0.000 1.054 223 G CA 0.195 45.540 45.100 0.408 0.000 0.728 223 G HN 1.526 nan 8.290 nan 0.000 0.483 224 F N -1.050 118.968 119.950 0.114 0.000 2.484 224 F HA -0.444 4.083 4.527 0.000 0.000 0.231 224 F C 2.300 178.103 175.800 0.006 0.000 1.469 224 F CA 2.753 60.767 58.000 0.024 0.000 1.998 224 F CB -1.113 37.850 39.000 -0.061 0.000 0.484 224 F HN 0.185 nan 8.300 nan 0.000 0.213 225 L N 0.290 121.632 121.223 0.198 0.000 2.211 225 L HA -0.210 4.130 4.340 0.000 0.000 0.216 225 L C 1.064 177.955 176.870 0.034 0.000 1.092 225 L CA 1.757 56.611 54.840 0.023 0.000 0.767 225 L CB -0.752 41.299 42.059 -0.013 0.000 0.894 225 L HN 0.408 nan 8.230 nan 0.000 0.437 226 E N 0.158 120.436 120.200 0.129 0.000 2.301 226 E HA 0.046 4.396 4.350 0.000 0.000 0.275 226 E C 0.613 177.233 176.600 0.032 0.000 1.030 226 E CA -0.501 55.958 56.400 0.097 0.000 0.852 226 E CB 1.199 30.984 29.700 0.142 0.000 1.060 226 E HN 0.102 nan 8.360 nan 0.000 0.401 227 K N 3.238 123.647 120.400 0.015 0.000 2.020 227 K HA 0.071 4.391 4.320 0.000 0.000 0.206 227 K C 0.032 176.634 176.600 0.003 0.000 1.038 227 K CA 0.945 57.227 56.287 -0.007 0.000 0.947 227 K CB -0.447 32.046 32.500 -0.012 0.000 0.744 227 K HN 0.174 nan 8.250 nan 0.000 0.442 228 K N 1.595 122.002 120.400 0.012 0.000 2.295 228 K HA 0.107 4.427 4.320 0.000 0.000 0.270 228 K C -0.379 176.232 176.600 0.019 0.000 1.011 228 K CA -0.144 56.149 56.287 0.010 0.000 0.953 228 K CB 0.362 32.868 32.500 0.010 0.000 0.956 228 K HN 0.507 nan 8.250 nan 0.000 0.477 229 N N 1.170 119.875 118.700 0.008 0.000 2.417 229 N HA 0.349 5.089 4.740 0.000 0.000 0.300 229 N C -0.408 175.101 175.510 -0.001 0.000 1.102 229 N CA -0.888 52.165 53.050 0.006 0.000 0.886 229 N CB 0.945 39.426 38.487 -0.010 0.000 1.203 229 N HN 0.317 nan 8.380 nan 0.000 0.496 230 I N 0.835 121.403 120.570 -0.003 0.000 3.110 230 I HA -0.189 3.981 4.170 0.000 0.000 0.305 230 I C 1.795 177.906 176.117 -0.010 0.000 1.232 230 I CA 1.464 62.762 61.300 -0.004 0.000 1.431 230 I CB -0.337 37.660 38.000 -0.004 0.000 1.320 230 I HN 1.105 nan 8.210 nan 0.000 0.583 231 G N 3.972 112.768 108.800 -0.007 0.000 3.548 231 G HA2 -0.353 3.607 3.960 0.000 0.000 0.224 231 G HA3 -0.353 3.607 3.960 0.000 0.000 0.224 231 G C 0.737 175.631 174.900 -0.010 0.000 1.351 231 G CA 0.475 45.570 45.100 -0.009 0.000 0.905 231 G HN 0.749 nan 8.290 nan 0.000 0.561 232 E N 0.640 120.833 120.200 -0.011 0.000 2.485 232 E HA 0.355 4.705 4.350 0.000 0.000 0.194 232 E C 1.798 178.395 176.600 -0.006 0.000 1.098 232 E CA 0.590 56.984 56.400 -0.010 0.000 0.878 232 E CB 0.627 30.319 29.700 -0.013 0.000 0.939 232 E HN 0.402 nan 8.360 nan 0.000 0.503 233 V N 0.094 120.005 119.914 -0.006 0.000 2.948 233 V HA -0.053 4.067 4.120 0.000 0.000 0.234 233 V C 1.826 177.912 176.094 -0.012 0.000 1.205 233 V CA 0.253 62.551 62.300 -0.004 0.000 1.234 233 V CB 0.092 31.916 31.823 0.001 0.000 1.020 233 V HN 0.210 nan 8.190 nan 0.000 0.491 234 L N 0.654 121.866 121.223 -0.018 0.000 2.085 234 L HA -0.277 4.063 4.340 0.000 0.000 0.218 234 L C 1.369 178.217 176.870 -0.036 0.000 1.080 234 L CA 1.981 56.802 54.840 -0.033 0.000 0.776 234 L CB -0.821 41.224 42.059 -0.024 0.000 0.891 234 L HN 0.410 nan 8.230 nan 0.000 0.437 235 D N -1.036 119.353 120.400 -0.018 0.000 2.403 235 D HA -0.024 4.616 4.640 0.000 0.000 0.260 235 D C 1.170 177.471 176.300 0.001 0.000 1.243 235 D CA 0.628 54.623 54.000 -0.008 0.000 0.918 235 D CB 0.336 41.134 40.800 -0.002 0.000 0.939 235 D HN 0.263 nan 8.370 nan 0.000 0.507 236 S N -0.766 114.932 115.700 -0.003 0.000 6.768 236 S HA -0.056 4.414 4.470 0.000 0.000 0.077 236 S C 0.248 174.868 174.600 0.032 0.000 1.316 236 S CA -0.435 57.779 58.200 0.024 0.000 1.269 236 S CB -0.490 62.722 63.200 0.020 0.000 1.717 236 S HN 0.049 nan 8.310 nan 0.000 0.552 237 E N 2.049 122.257 120.200 0.013 0.000 2.482 237 E HA 0.054 4.404 4.350 0.000 0.000 0.200 237 E C 1.227 177.809 176.600 -0.030 0.000 1.147 237 E CA 0.039 56.448 56.400 0.014 0.000 0.912 237 E CB 0.007 29.715 29.700 0.014 0.000 0.938 237 E HN 0.370 nan 8.360 nan 0.000 0.519 238 K N 0.155 120.495 120.400 -0.101 0.000 2.009 238 K HA -0.165 4.155 4.320 0.000 0.000 0.210 238 K C 1.684 178.132 176.600 -0.252 0.000 1.049 238 K CA 1.056 57.204 56.287 -0.231 0.000 0.929 238 K CB -0.146 32.126 32.500 -0.381 0.000 0.714 238 K HN 0.390 nan 8.250 nan 0.000 0.440 239 H N 0.435 119.448 119.070 -0.095 0.000 2.518 239 H HA -0.088 4.468 4.556 0.000 0.000 0.292 239 H C 2.064 177.361 175.328 -0.051 0.000 1.068 239 H CA 0.832 56.831 56.048 -0.082 0.000 1.275 239 H CB 0.048 29.776 29.762 -0.056 0.000 1.375 239 H HN 0.189 nan 8.280 nan 0.000 0.563 240 L N -0.162 121.091 121.223 0.050 0.000 2.168 240 L HA -0.085 4.255 4.340 0.000 0.000 0.203 240 L C 2.414 179.294 176.870 0.017 0.000 1.078 240 L CA 0.329 55.192 54.840 0.038 0.000 0.780 240 L CB -0.001 42.079 42.059 0.035 0.000 0.939 240 L HN 0.024 nan 8.230 nan 0.000 0.451 241 V N 0.120 120.026 119.914 -0.014 0.000 2.324 241 V HA -0.332 3.788 4.120 0.000 0.000 0.250 241 V C 2.298 178.389 176.094 -0.004 0.000 1.060 241 V CA 1.902 64.195 62.300 -0.012 0.000 1.042 241 V CB -0.601 31.191 31.823 -0.053 0.000 0.650 241 V HN 0.478 nan 8.190 nan 0.000 0.450 242 E N -0.266 119.904 120.200 -0.049 0.000 2.070 242 E HA -0.331 4.019 4.350 0.000 0.000 0.197 242 E C 2.280 178.906 176.600 0.044 0.000 1.004 242 E CA 1.682 58.060 56.400 -0.036 0.000 0.805 242 E CB -0.152 29.497 29.700 -0.086 0.000 0.744 242 E HN 0.536 nan 8.360 nan 0.000 0.451 243 Q N 0.643 120.473 119.800 0.050 0.000 2.364 243 Q HA -0.042 4.298 4.340 0.000 0.000 0.207 243 Q C 1.810 177.865 176.000 0.092 0.000 0.970 243 Q CA 0.580 56.425 55.803 0.070 0.000 0.888 243 Q CB 0.013 28.786 28.738 0.058 0.000 0.951 243 Q HN 0.295 nan 8.270 nan 0.000 0.469 244 L N -1.244 120.036 121.223 0.095 0.000 2.049 244 L HA -0.117 4.223 4.340 0.000 0.000 0.203 244 L C 1.840 178.828 176.870 0.198 0.000 1.074 244 L CA 0.823 55.734 54.840 0.118 0.000 0.749 244 L CB -0.215 41.904 42.059 0.100 0.000 0.907 244 L HN 0.117 nan 8.230 nan 0.000 0.439 245 V N 0.089 120.134 119.914 0.219 0.000 2.324 245 V HA -0.343 3.777 4.120 0.000 0.000 0.250 245 V C 2.604 178.919 176.094 0.368 0.000 1.060 245 V CA 1.927 64.429 62.300 0.336 0.000 1.042 245 V CB -0.888 31.057 31.823 0.204 0.000 0.650 245 V HN 0.449 nan 8.190 nan 0.000 0.450 246 R N 0.104 120.744 120.500 0.234 0.000 2.082 246 R HA -0.152 4.188 4.340 0.000 0.000 0.228 246 R C 2.234 178.641 176.300 0.178 0.000 1.140 246 R CA 1.969 58.181 56.100 0.187 0.000 0.920 246 R CB -0.690 29.682 30.300 0.120 0.000 0.828 246 R HN 0.552 nan 8.270 nan 0.000 0.430 247 D N 0.728 121.213 120.400 0.141 0.000 2.149 247 D HA -0.165 4.475 4.640 0.000 0.000 0.198 247 D C 1.818 178.194 176.300 0.127 0.000 0.990 247 D CA 1.029 55.096 54.000 0.112 0.000 0.839 247 D CB -0.062 40.790 40.800 0.087 0.000 0.948 247 D HN 0.053 nan 8.370 nan 0.000 0.460 248 L N 0.631 121.957 121.223 0.172 0.000 2.465 248 L HA -0.061 4.279 4.340 0.000 0.000 0.224 248 L C 1.967 178.992 176.870 0.259 0.000 1.145 248 L CA 1.149 56.055 54.840 0.111 0.000 0.834 248 L CB -0.155 41.919 42.059 0.025 0.000 0.944 248 L HN -0.130 nan 8.230 nan 0.000 0.451 249 K N -1.575 119.079 120.400 0.424 0.000 2.353 249 K HA 0.171 4.491 4.320 0.000 0.000 0.195 249 K C 1.570 178.269 176.600 0.165 0.000 1.031 249 K CA 0.702 57.252 56.287 0.439 0.000 1.079 249 K CB 0.352 33.078 32.500 0.376 0.000 0.857 249 K HN 0.211 nan 8.250 nan 0.000 0.535 250 A N 0.347 123.242 122.820 0.126 0.000 2.085 250 A HA 0.303 4.623 4.320 0.000 0.000 0.208 250 A C 1.129 178.743 177.584 0.049 0.000 1.191 250 A CA 0.606 52.680 52.037 0.062 0.000 0.799 250 A CB 0.114 19.146 19.000 0.055 0.000 0.877 250 A HN 0.372 nan 8.150 nan 0.000 0.473 251 G N -0.421 108.412 108.800 0.054 0.000 2.248 251 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 251 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 251 G C -0.038 174.875 174.900 0.022 0.000 1.085 251 G CA 0.236 45.345 45.100 0.015 0.000 0.845 251 G HN 0.575 nan 8.290 nan 0.000 0.494 252 R N 0.127 120.653 120.500 0.044 0.000 2.229 252 R HA 0.470 4.810 4.340 0.000 0.000 0.328 252 R C 0.329 176.668 176.300 0.065 0.000 1.009 252 R CA -0.916 55.213 56.100 0.048 0.000 0.864 252 R CB 0.431 30.761 30.300 0.050 0.000 1.085 252 R HN 0.158 nan 8.270 nan 0.000 0.453 253 K N 2.556 122.995 120.400 0.065 0.000 2.382 253 K HA -0.208 4.112 4.320 0.000 0.000 0.244 253 K C -0.342 176.309 176.600 0.085 0.000 1.068 253 K CA 1.120 57.456 56.287 0.082 0.000 1.150 253 K CB -0.360 32.174 32.500 0.057 0.000 0.726 253 K HN 0.543 nan 8.250 nan 0.000 0.486 254 I N 1.531 122.165 120.570 0.107 0.000 2.865 254 I HA 0.266 4.436 4.170 0.000 0.000 0.302 254 I C -0.911 175.183 176.117 -0.038 0.000 1.140 254 I CA -1.316 60.008 61.300 0.041 0.000 1.021 254 I CB 1.821 39.848 38.000 0.044 0.000 1.233 254 I HN 0.276 nan 8.210 nan 0.000 0.427 255 K N 5.407 125.799 120.400 -0.013 0.000 2.244 255 K HA 0.262 4.582 4.320 0.000 0.000 0.263 255 K C -1.267 175.334 176.600 0.001 0.000 1.103 255 K CA -0.173 56.117 56.287 0.006 0.000 0.966 255 K CB 0.067 32.605 32.500 0.064 0.000 1.429 255 K HN 0.292 nan 8.250 nan 0.000 0.434 256 Y N 3.481 123.615 120.300 -0.277 0.000 2.310 256 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 256 Y C -0.644 175.184 175.900 -0.120 0.000 1.151 256 Y CA -0.657 57.256 58.100 -0.312 0.000 1.195 256 Y CB 0.695 38.844 38.460 -0.519 0.000 1.210 256 Y HN 0.576 nan 8.280 nan 0.000 0.483 257 Y N 0.964 120.761 120.300 -0.839 0.000 2.702 257 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 257 Y C -1.920 173.555 175.900 -0.708 0.000 1.203 257 Y CA -1.585 56.147 58.100 -0.613 0.000 1.072 257 Y CB 0.873 39.118 38.460 -0.358 0.000 1.327 257 Y HN 0.578 nan 8.280 nan 0.000 0.456 258 E N 0.337 120.358 120.200 -0.299 0.000 2.336 258 E HA 0.604 4.954 4.350 0.000 0.000 0.267 258 E C -1.391 175.075 176.600 -0.223 0.000 0.906 258 E CA -1.517 54.683 56.400 -0.333 0.000 0.781 258 E CB 2.449 31.987 29.700 -0.270 0.000 1.261 258 E HN 0.639 nan 8.360 nan 0.000 0.436 259 T N 1.315 115.606 114.554 -0.438 0.000 2.743 259 T HA 0.457 4.807 4.350 0.000 0.000 0.292 259 T C -0.464 174.057 174.700 -0.298 0.000 0.972 259 T CA -0.565 61.251 62.100 -0.475 0.000 0.967 259 T CB 0.890 69.285 68.868 -0.788 0.000 0.926 259 T HN 0.479 nan 8.240 nan 0.000 0.459 260 A N 4.586 127.352 122.820 -0.090 0.000 2.320 260 A HA 0.808 5.128 4.320 0.000 0.000 0.287 260 A C 0.079 177.868 177.584 0.342 0.000 1.181 260 A CA -0.683 51.468 52.037 0.190 0.000 0.831 260 A CB -0.208 18.967 19.000 0.292 0.000 1.102 260 A HN 0.996 nan 8.150 nan 0.000 0.513 261 I N 0.152 120.908 120.570 0.310 0.000 2.787 261 I HA 0.632 4.802 4.170 0.000 0.000 0.294 261 I C -3.199 172.871 176.117 -0.078 0.000 1.365 261 I CA -2.551 58.732 61.300 -0.029 0.000 1.029 261 I CB 2.773 40.800 38.000 0.046 0.000 1.313 261 I HN 0.330 nan 8.210 nan 0.000 0.431 262 P HA 0.377 nan 4.420 nan 0.000 0.276 262 P C -1.420 175.830 177.300 -0.084 0.000 1.244 262 P CA -0.395 62.615 63.100 -0.150 0.000 0.801 262 P CB 0.746 32.289 31.700 -0.262 0.000 1.006 263 K N 1.485 121.877 120.400 -0.014 0.000 2.376 263 K HA 0.338 4.658 4.320 0.000 0.000 0.257 263 K C -0.685 175.901 176.600 -0.023 0.000 0.939 263 K CA -0.725 55.548 56.287 -0.023 0.000 0.809 263 K CB 0.093 32.590 32.500 -0.005 0.000 1.121 263 K HN 0.401 nan 8.250 nan 0.000 0.425 264 N N 2.777 121.454 118.700 -0.038 0.000 2.479 264 N HA 0.191 4.931 4.740 0.000 0.000 0.257 264 N C -1.155 174.338 175.510 -0.028 0.000 1.232 264 N CA -0.378 52.651 53.050 -0.035 0.000 0.920 264 N CB 0.280 38.739 38.487 -0.046 0.000 1.105 264 N HN 0.584 nan 8.380 nan 0.000 0.444 265 E N -1.292 118.894 120.200 -0.023 0.000 7.832 265 E HA -0.185 4.165 4.350 0.000 0.000 0.464 265 E C -0.787 175.806 176.600 -0.012 0.000 0.594 265 E CA 0.021 56.409 56.400 -0.020 0.000 1.043 265 E CB 0.121 29.804 29.700 -0.029 0.000 0.978 265 E HN 0.633 nan 8.360 nan 0.000 0.263 266 K N 1.751 122.146 120.400 -0.010 0.000 2.548 266 K HA -0.212 4.108 4.320 0.000 0.000 0.261 266 K C 0.551 177.149 176.600 -0.003 0.000 1.031 266 K CA 1.829 58.112 56.287 -0.005 0.000 1.090 266 K CB 0.170 32.665 32.500 -0.008 0.000 0.758 266 K HN 0.671 nan 8.250 nan 0.000 0.454 267 R N 0.553 121.052 120.500 -0.002 0.000 2.374 267 R HA -0.024 4.316 4.340 0.000 0.000 0.064 267 R C -1.114 175.184 176.300 -0.003 0.000 0.519 267 R CA 0.691 56.789 56.100 -0.003 0.000 0.886 267 R CB 0.167 30.468 30.300 0.002 0.000 0.970 267 R HN 0.893 nan 8.270 nan 0.000 0.542 268 D N -0.611 119.789 120.400 0.000 0.000 2.654 268 D HA 0.505 5.145 4.640 0.000 0.000 0.231 268 D C -0.704 175.598 176.300 0.004 0.000 1.239 268 D CA -0.702 53.299 54.000 0.002 0.000 0.790 268 D CB 2.361 43.166 40.800 0.009 0.000 1.480 268 D HN -0.063 nan 8.370 nan 0.000 0.442 269 V N -1.376 118.541 119.914 0.005 0.000 3.203 269 V HA 0.954 5.074 4.120 0.000 0.000 0.305 269 V C -1.770 174.334 176.094 0.016 0.000 1.361 269 V CA -0.095 62.212 62.300 0.011 0.000 1.066 269 V CB 1.927 33.755 31.823 0.007 0.000 1.085 269 V HN 1.595 nan 8.190 nan 0.000 0.456 270 S N 0.410 116.126 115.700 0.028 0.000 2.288 270 S HA 0.285 4.755 4.470 0.000 0.000 0.214 270 S C -0.768 173.866 174.600 0.056 0.000 0.720 270 S CA 0.142 58.363 58.200 0.034 0.000 0.934 270 S CB -0.464 62.750 63.200 0.024 0.000 1.349 270 S HN 2.614 nan 8.310 nan 0.000 0.382 271 D N 1.934 122.384 120.400 0.083 0.000 5.175 271 D HA -0.199 4.441 4.640 0.000 0.000 0.188 271 D C 0.074 176.473 176.300 0.164 0.000 1.098 271 D CA 1.573 55.666 54.000 0.155 0.000 0.982 271 D CB -0.426 40.461 40.800 0.144 0.000 1.103 271 D HN 0.591 nan 8.370 nan 0.000 0.615 272 D N 3.245 123.791 120.400 0.243 0.000 2.480 272 D HA 0.049 4.689 4.640 0.000 0.000 0.276 272 D C 0.219 176.736 176.300 0.361 0.000 1.294 272 D CA -0.102 54.010 54.000 0.187 0.000 0.829 272 D CB -0.159 40.699 40.800 0.096 0.000 1.242 272 D HN 0.591 nan 8.370 nan 0.000 0.513 273 W N 1.603 122.885 121.300 -0.030 0.000 3.078 273 W HA -0.297 4.363 4.660 0.000 0.000 0.319 273 W C 1.396 177.881 176.519 -0.056 0.000 0.167 273 W CA -0.514 56.806 57.345 -0.043 0.000 0.459 273 W CB -0.473 28.960 29.460 -0.044 0.000 2.859 273 W HN -0.086 nan 8.180 nan 0.000 0.416 274 Q N 0.410 120.256 119.800 0.076 0.000 1.800 274 Q HA -0.101 4.239 4.340 0.000 0.000 0.289 274 Q C 1.239 177.233 176.000 -0.010 0.000 1.015 274 Q CA 2.133 57.916 55.803 -0.033 0.000 0.890 274 Q CB -1.276 27.372 28.738 -0.149 0.000 0.958 274 Q HN 0.441 nan 8.270 nan 0.000 0.416 275 A N 0.094 122.905 122.820 -0.014 0.000 2.406 275 A HA 0.509 4.829 4.320 0.000 0.000 0.243 275 A C 0.499 178.095 177.584 0.019 0.000 1.082 275 A CA 0.545 52.574 52.037 -0.014 0.000 0.786 275 A CB 0.227 19.213 19.000 -0.023 0.000 1.029 275 A HN 0.407 nan 8.150 nan 0.000 0.495 284 P HA 0.328 nan 4.420 nan 0.000 0.277 284 P C -1.234 176.134 177.300 0.113 0.000 1.276 284 P CA -0.828 62.340 63.100 0.113 0.000 0.788 284 P CB 0.514 32.327 31.700 0.189 0.000 1.114 285 R N 0.272 120.852 120.500 0.133 0.000 2.412 285 R HA 0.338 4.678 4.340 0.000 0.000 0.304 285 R C -1.642 174.770 176.300 0.187 0.000 1.066 285 R CA -0.460 55.716 56.100 0.126 0.000 0.923 285 R CB -0.151 30.202 30.300 0.088 0.000 1.156 285 R HN 0.136 nan 8.270 nan 0.000 0.513 286 V N 6.892 126.935 119.914 0.215 0.000 2.359 286 V HA 0.137 4.257 4.120 0.000 0.000 0.248 286 V C 0.828 177.069 176.094 0.244 0.000 1.091 286 V CA 0.044 62.528 62.300 0.307 0.000 1.103 286 V CB -0.263 31.688 31.823 0.213 0.000 1.176 286 V HN 0.666 nan 8.190 nan 0.000 0.488 287 I N 5.412 126.125 120.570 0.238 0.000 2.389 287 I HA 0.125 4.295 4.170 0.000 0.000 0.295 287 I C 0.647 176.917 176.117 0.255 0.000 1.117 287 I CA 0.278 61.702 61.300 0.206 0.000 1.317 287 I CB 0.262 38.361 38.000 0.165 0.000 1.431 287 I HN 0.632 nan 8.210 nan 0.000 0.521 288 Q N 6.676 126.604 119.800 0.213 0.000 2.243 288 Q HA 0.418 4.758 4.340 0.000 0.000 0.252 288 Q C -1.203 174.917 176.000 0.200 0.000 0.909 288 Q CA -0.524 55.375 55.803 0.159 0.000 0.922 288 Q CB 1.837 30.651 28.738 0.127 0.000 1.215 288 Q HN 0.547 nan 8.270 nan 0.000 0.427 289 Y N -0.347 119.973 120.300 0.034 0.000 2.441 289 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 289 Y C -3.162 172.712 175.900 -0.045 0.000 1.061 289 Y CA -3.365 54.742 58.100 0.012 0.000 1.032 289 Y CB 1.088 39.560 38.460 0.021 0.000 1.266 289 Y HN 0.416 nan 8.280 nan 0.000 0.441 290 P HA 0.135 nan 4.420 nan 0.000 0.272 290 P C -0.856 176.419 177.300 -0.042 0.000 1.230 290 P CA -0.129 62.883 63.100 -0.147 0.000 0.788 290 P CB 0.698 32.399 31.700 0.001 0.000 0.949 291 E N 0.703 120.735 120.200 -0.280 0.000 2.492 291 E HA 0.029 4.379 4.350 0.000 0.000 0.266 291 E C 1.158 177.784 176.600 0.044 0.000 1.047 291 E CA 0.393 56.725 56.400 -0.112 0.000 0.968 291 E CB -0.109 29.432 29.700 -0.264 0.000 0.960 291 E HN 0.374 nan 8.360 nan 0.000 0.452 292 A N 2.768 125.647 122.820 0.098 0.000 2.067 292 A HA -0.198 4.122 4.320 0.000 0.000 0.219 292 A C 1.643 179.256 177.584 0.048 0.000 1.158 292 A CA 1.652 53.735 52.037 0.076 0.000 0.661 292 A CB -0.380 18.662 19.000 0.069 0.000 0.801 292 A HN 0.651 nan 8.150 nan 0.000 0.452 293 K N -1.627 118.796 120.400 0.038 0.000 2.098 293 K HA 0.047 4.367 4.320 0.000 0.000 0.203 293 K C 1.562 178.186 176.600 0.040 0.000 1.051 293 K CA 1.651 57.957 56.287 0.032 0.000 0.957 293 K CB -0.802 31.717 32.500 0.031 0.000 0.738 293 K HN 0.091 nan 8.250 nan 0.000 0.447 294 T N 0.743 115.318 114.554 0.035 0.000 2.951 294 T HA 0.038 4.388 4.350 0.000 0.000 0.268 294 T C 1.761 176.511 174.700 0.084 0.000 1.073 294 T CA 0.799 62.935 62.100 0.060 0.000 1.134 294 T CB -0.084 68.814 68.868 0.050 0.000 0.884 294 T HN 0.219 nan 8.240 nan 0.000 0.479 295 R N 0.083 120.628 120.500 0.075 0.000 2.090 295 R HA 0.075 4.415 4.340 0.000 0.000 0.228 295 R C 2.073 178.422 176.300 0.082 0.000 1.110 295 R CA 0.791 56.943 56.100 0.087 0.000 0.973 295 R CB -0.319 30.030 30.300 0.083 0.000 0.869 295 R HN 0.214 nan 8.270 nan 0.000 0.440 296 L N 0.156 121.419 121.223 0.065 0.000 2.141 296 L HA -0.043 4.297 4.340 0.000 0.000 0.209 296 L C 2.217 179.125 176.870 0.062 0.000 1.094 296 L CA 1.563 56.436 54.840 0.055 0.000 0.763 296 L CB -0.559 41.517 42.059 0.029 0.000 0.908 296 L HN 0.128 nan 8.230 nan 0.000 0.437 297 A N -1.044 121.824 122.820 0.079 0.000 1.930 297 A HA -0.074 4.246 4.320 0.000 0.000 0.215 297 A C 2.300 179.986 177.584 0.170 0.000 1.176 297 A CA 1.193 53.297 52.037 0.111 0.000 0.632 297 A CB -0.472 18.611 19.000 0.138 0.000 0.819 297 A HN 0.330 nan 8.150 nan 0.000 0.445 298 I N -0.442 120.233 120.570 0.176 0.000 2.202 298 I HA -0.188 3.982 4.170 0.000 0.000 0.242 298 I C 2.369 178.568 176.117 0.136 0.000 1.091 298 I CA 1.691 63.117 61.300 0.209 0.000 1.368 298 I CB -0.400 37.683 38.000 0.139 0.000 1.058 298 I HN 0.228 nan 8.210 nan 0.000 0.410 299 T N 0.464 115.086 114.554 0.113 0.000 2.929 299 T HA -0.204 4.146 4.350 0.000 0.000 0.271 299 T C 1.795 176.591 174.700 0.160 0.000 1.085 299 T CA 1.191 63.364 62.100 0.123 0.000 1.125 299 T CB -0.111 68.834 68.868 0.127 0.000 0.874 299 T HN 0.312 nan 8.240 nan 0.000 0.494 300 K N 0.753 121.209 120.400 0.094 0.000 2.020 300 K HA -0.018 4.302 4.320 0.000 0.000 0.206 300 K C 2.230 178.811 176.600 -0.032 0.000 1.038 300 K CA 0.816 57.136 56.287 0.054 0.000 0.947 300 K CB -0.287 32.232 32.500 0.033 0.000 0.744 300 K HN 0.075 nan 8.250 nan 0.000 0.442 301 V N 1.850 121.645 119.914 -0.197 0.000 2.231 301 V HA -0.266 3.854 4.120 0.000 0.000 0.248 301 V C 2.054 177.881 176.094 -0.445 0.000 1.054 301 V CA 1.920 63.859 62.300 -0.601 0.000 1.015 301 V CB -0.403 30.683 31.823 -1.227 0.000 0.638 301 V HN 0.436 nan 8.190 nan 0.000 0.444 302 M N -1.017 118.431 119.600 -0.254 0.000 2.853 302 M HA 0.148 4.628 4.480 0.000 0.000 0.274 302 M C 1.341 177.690 176.300 0.081 0.000 1.289 302 M CA -0.053 55.178 55.300 -0.115 0.000 1.031 302 M CB -0.220 32.305 32.600 -0.125 0.000 1.352 302 M HN 0.443 nan 8.290 nan 0.000 0.485 303 Y N 1.965 122.246 120.300 -0.031 0.000 2.315 303 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 303 Y C 1.327 177.192 175.900 -0.058 0.000 1.154 303 Y CA 2.152 60.233 58.100 -0.032 0.000 1.229 303 Y CB -0.188 38.256 38.460 -0.027 0.000 0.980 303 Y HN 0.452 nan 8.280 nan 0.000 0.540 304 N N -1.166 117.473 118.700 -0.101 0.000 2.354 304 N HA -0.140 4.600 4.740 0.000 0.000 0.179 304 N C 1.637 176.910 175.510 -0.395 0.000 1.021 304 N CA 1.251 54.073 53.050 -0.380 0.000 0.887 304 N CB -0.734 37.280 38.487 -0.788 0.000 0.974 304 N HN 0.623 nan 8.380 nan 0.000 0.437 305 W N 1.223 122.311 121.300 -0.354 0.000 2.674 305 W HA 0.071 4.731 4.660 -0.000 0.000 0.298 305 W C 1.406 177.790 176.519 -0.224 0.000 1.115 305 W CA 0.041 57.240 57.345 -0.244 0.000 1.532 305 W CB -0.418 29.045 29.460 0.005 0.000 1.142 305 W HN -0.181 nan 8.180 nan 0.000 0.528 306 V N 2.114 121.870 119.914 -0.263 0.000 2.265 306 V HA -0.295 3.825 4.120 0.000 0.000 0.259 306 V C 1.219 177.036 176.094 -0.462 0.000 1.084 306 V CA 2.160 64.240 62.300 -0.366 0.000 1.076 306 V CB -1.059 30.667 31.823 -0.162 0.000 0.680 306 V HN 0.019 nan 8.190 nan 0.000 0.452 307 K N 0.590 120.716 120.400 -0.456 0.000 2.244 307 K HA 0.237 4.557 4.320 0.000 0.000 0.260 307 K C -0.425 175.928 176.600 -0.412 0.000 0.951 307 K CA -0.586 55.439 56.287 -0.437 0.000 0.826 307 K CB 1.493 33.676 32.500 -0.530 0.000 1.108 307 K HN 0.225 nan 8.250 nan 0.000 0.433 308 Q N 4.135 123.750 119.800 -0.309 0.000 2.465 308 Q HA -0.017 4.323 4.340 0.000 0.000 0.237 308 Q C 0.674 176.610 176.000 -0.106 0.000 1.288 308 Q CA 0.346 56.029 55.803 -0.200 0.000 0.888 308 Q CB 0.492 29.175 28.738 -0.091 0.000 1.570 308 Q HN 0.576 nan 8.270 nan 0.000 0.532 309 Q N 2.135 121.860 119.800 -0.125 0.000 1.376 309 Q HA -0.064 4.276 4.340 0.000 0.000 0.623 309 Q C -1.373 174.669 176.000 0.070 0.000 0.932 309 Q CA 0.461 56.253 55.803 -0.019 0.000 0.900 309 Q CB -0.873 27.887 28.738 0.036 0.000 0.934 309 Q HN 0.389 nan 8.270 nan 0.000 0.343 310 P HA 0.025 nan 4.420 nan 0.000 0.276 310 P C -1.345 176.020 177.300 0.108 0.000 1.235 310 P CA 0.147 63.328 63.100 0.135 0.000 0.772 310 P CB 0.766 32.558 31.700 0.153 0.000 0.871 311 V N 5.204 125.173 119.914 0.090 0.000 2.409 311 V HA -0.040 4.080 4.120 0.000 0.000 0.270 311 V C 1.587 177.743 176.094 0.103 0.000 1.019 311 V CA 0.587 62.948 62.300 0.102 0.000 1.066 311 V CB 0.112 32.019 31.823 0.139 0.000 1.021 311 V HN 0.482 nan 8.190 nan 0.000 0.476 312 V N 3.480 123.444 119.914 0.083 0.000 3.621 312 V HA 0.420 4.540 4.120 0.000 0.000 0.285 312 V C 0.552 176.752 176.094 0.176 0.000 1.346 312 V CA 0.320 62.678 62.300 0.098 0.000 1.104 312 V CB -0.298 31.451 31.823 -0.123 0.000 0.913 312 V HN 0.566 nan 8.190 nan 0.000 0.432 313 I N 2.799 123.457 120.570 0.146 0.000 2.306 313 I HA 0.430 4.600 4.170 0.000 0.000 0.288 313 I C -2.320 173.895 176.117 0.164 0.000 1.036 313 I CA -2.136 59.256 61.300 0.152 0.000 1.221 313 I CB 1.313 39.320 38.000 0.012 0.000 1.385 313 I HN 0.060 nan 8.210 nan 0.000 0.472 314 P HA -0.083 nan 4.420 nan 0.000 0.263 314 P C 0.985 178.356 177.300 0.119 0.000 1.168 314 P CA 0.770 63.939 63.100 0.115 0.000 0.759 314 P CB 0.432 32.186 31.700 0.090 0.000 0.782 315 G N 2.502 111.366 108.800 0.106 0.000 2.244 315 G HA2 -0.322 3.638 3.960 0.000 0.000 0.274 315 G HA3 -0.322 3.638 3.960 0.000 0.000 0.274 315 G C 0.200 175.209 174.900 0.182 0.000 1.002 315 G CA 0.124 45.292 45.100 0.113 0.000 0.740 315 G HN 0.638 nan 8.290 nan 0.000 0.516 316 Y N 1.460 121.793 120.300 0.056 0.000 2.619 316 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 316 Y C 0.902 176.833 175.900 0.051 0.000 1.224 316 Y CA -0.905 57.219 58.100 0.040 0.000 1.946 316 Y CB -0.283 38.172 38.460 -0.008 0.000 1.957 316 Y HN 0.183 nan 8.280 nan 0.000 0.421 317 E N 2.589 122.763 120.200 -0.044 0.000 2.614 317 E HA 0.116 4.466 4.350 0.000 0.000 0.321 317 E C 1.115 177.505 176.600 -0.350 0.000 1.354 317 E CA 0.539 56.868 56.400 -0.118 0.000 1.469 317 E CB -0.359 29.383 29.700 0.071 0.000 1.197 317 E HN 0.862 nan 8.360 nan 0.000 0.497 318 G N 0.772 109.053 108.800 -0.865 0.000 2.615 318 G HA2 -0.085 3.875 3.960 0.000 0.000 0.213 318 G HA3 -0.085 3.875 3.960 0.000 0.000 0.213 318 G C 0.415 174.998 174.900 -0.529 0.000 1.215 318 G CA -0.193 44.321 45.100 -0.977 0.000 0.843 318 G HN 0.073 nan 8.290 nan 0.000 0.571 319 K N 2.079 122.210 120.400 -0.448 0.000 2.765 319 K HA 0.422 4.742 4.320 0.000 0.000 0.246 319 K C -0.734 175.748 176.600 -0.195 0.000 1.254 319 K CA -0.208 55.942 56.287 -0.228 0.000 1.219 319 K CB 0.165 32.589 32.500 -0.127 0.000 1.747 319 K HN 0.081 nan 8.250 nan 0.000 0.372 320 T N 2.374 116.782 114.554 -0.242 0.000 2.809 320 T HA 0.322 4.673 4.350 0.000 0.000 0.296 320 T C -2.530 171.985 174.700 -0.308 0.000 1.015 320 T CA -1.766 60.197 62.100 -0.227 0.000 0.954 320 T CB 1.345 70.084 68.868 -0.215 0.000 0.950 320 T HN 0.020 nan 8.240 nan 0.000 0.450 321 P HA 0.112 nan 4.420 nan 0.000 0.261 321 P C 1.219 178.050 177.300 -0.782 0.000 1.183 321 P CA -0.150 62.549 63.100 -0.668 0.000 0.761 321 P CB 0.521 31.614 31.700 -1.012 0.000 0.785 322 L N 2.812 123.622 121.223 -0.687 0.000 2.103 322 L HA -0.227 4.113 4.340 0.000 0.000 0.215 322 L C 1.646 178.247 176.870 -0.447 0.000 1.080 322 L CA 1.726 56.218 54.840 -0.580 0.000 0.764 322 L CB -0.547 41.188 42.059 -0.539 0.000 0.890 322 L HN 0.494 nan 8.230 nan 0.000 0.435 323 F N -2.157 117.675 119.950 -0.197 0.000 2.725 323 F HA 0.163 4.690 4.527 0.000 0.000 0.303 323 F C 1.397 177.142 175.800 -0.092 0.000 1.167 323 F CA -0.178 57.738 58.000 -0.140 0.000 1.403 323 F CB -0.856 38.029 39.000 -0.192 0.000 1.077 323 F HN 0.037 nan 8.300 nan 0.000 0.537 324 N N -0.245 118.422 118.700 -0.055 0.000 2.372 324 N HA 0.062 4.802 4.740 0.000 0.000 0.242 324 N C 1.786 177.273 175.510 -0.038 0.000 1.124 324 N CA 0.064 53.125 53.050 0.019 0.000 0.824 324 N CB 0.220 38.691 38.487 -0.027 0.000 1.468 324 N HN 0.113 nan 8.380 nan 0.000 0.470 325 I N 2.132 122.601 120.570 -0.170 0.000 2.148 325 I HA -0.317 3.853 4.170 0.000 0.000 0.229 325 I C 1.792 177.856 176.117 -0.088 0.000 0.993 325 I CA 1.716 62.887 61.300 -0.216 0.000 1.295 325 I CB -1.076 36.672 38.000 -0.420 0.000 1.004 325 I HN 0.044 nan 8.210 nan 0.000 0.386 326 F N 0.637 120.597 119.950 0.016 0.000 2.225 326 F HA -0.298 4.229 4.527 0.000 0.000 0.302 326 F C 2.363 178.251 175.800 0.148 0.000 1.068 326 F CA 1.105 59.143 58.000 0.064 0.000 1.327 326 F CB -0.317 38.701 39.000 0.031 0.000 1.043 326 F HN 0.307 nan 8.300 nan 0.000 0.506 327 D N 0.197 120.771 120.400 0.289 0.000 2.103 327 D HA -0.157 4.483 4.640 0.000 0.000 0.199 327 D C 2.120 178.504 176.300 0.140 0.000 0.978 327 D CA 0.956 55.084 54.000 0.214 0.000 0.829 327 D CB -0.353 40.562 40.800 0.192 0.000 0.981 327 D HN 0.222 nan 8.370 nan 0.000 0.464 328 K N 0.941 121.403 120.400 0.102 0.000 2.211 328 K HA -0.117 4.203 4.320 0.000 0.000 0.204 328 K C 1.844 178.505 176.600 0.103 0.000 1.047 328 K CA 0.818 57.146 56.287 0.069 0.000 0.935 328 K CB 0.119 32.627 32.500 0.012 0.000 0.728 328 K HN -0.064 nan 8.250 nan 0.000 0.452 329 V N 0.865 120.867 119.914 0.148 0.000 2.302 329 V HA -0.150 3.970 4.120 0.000 0.000 0.243 329 V C 2.408 178.699 176.094 0.328 0.000 1.036 329 V CA 1.762 64.224 62.300 0.271 0.000 1.020 329 V CB -0.473 31.565 31.823 0.358 0.000 0.657 329 V HN 0.350 nan 8.190 nan 0.000 0.453 330 R N 0.659 121.260 120.500 0.169 0.000 2.133 330 R HA -0.198 4.142 4.340 0.000 0.000 0.247 330 R C 2.215 178.521 176.300 0.009 0.000 1.151 330 R CA 1.637 57.570 56.100 -0.279 0.000 0.971 330 R CB -0.437 29.546 30.300 -0.528 0.000 0.866 330 R HN 0.278 nan 8.270 nan 0.000 0.447 331 K N 0.849 121.295 120.400 0.077 0.000 1.965 331 K HA -0.175 4.145 4.320 0.000 0.000 0.218 331 K C 1.892 178.574 176.600 0.137 0.000 1.048 331 K CA 2.309 58.646 56.287 0.084 0.000 0.960 331 K CB -0.577 31.969 32.500 0.077 0.000 0.732 331 K HN 0.448 nan 8.250 nan 0.000 0.444 332 E N -0.190 120.130 120.200 0.200 0.000 2.114 332 E HA -0.253 4.097 4.350 0.000 0.000 0.199 332 E C 1.923 178.769 176.600 0.411 0.000 1.008 332 E CA 1.282 57.845 56.400 0.271 0.000 0.810 332 E CB -0.380 29.531 29.700 0.353 0.000 0.739 332 E HN 0.500 nan 8.360 nan 0.000 0.456 333 W N 2.511 123.930 121.300 0.199 0.000 2.332 333 W HA -0.206 4.454 4.660 0.000 0.000 0.321 333 W C 1.303 177.906 176.519 0.140 0.000 1.219 333 W CA 1.625 59.075 57.345 0.174 0.000 1.277 333 W CB -0.218 29.241 29.460 -0.001 0.000 1.161 333 W HN 0.043 nan 8.180 nan 0.000 0.476 334 D N 0.229 120.732 120.400 0.172 0.000 2.263 334 D HA -0.109 4.531 4.640 0.000 0.000 0.208 334 D C 1.865 178.158 176.300 -0.012 0.000 0.971 334 D CA 1.154 55.177 54.000 0.038 0.000 0.867 334 D CB -0.288 40.545 40.800 0.056 0.000 0.929 334 D HN 0.025 nan 8.370 nan 0.000 0.492 335 S N -0.004 115.699 115.700 0.004 0.000 2.803 335 S HA 0.059 4.529 4.470 0.000 0.000 0.226 335 S C 0.130 174.522 174.600 -0.347 0.000 0.962 335 S CA 0.115 58.227 58.200 -0.146 0.000 0.968 335 S CB -0.194 62.893 63.200 -0.188 0.000 0.786 335 S HN 0.090 nan 8.310 nan 0.000 0.527 336 F N 0.036 119.879 119.950 -0.178 0.000 2.620 336 F HA 0.404 4.931 4.527 0.000 0.000 0.320 336 F C 1.044 176.734 175.800 -0.183 0.000 1.069 336 F CA -1.247 56.639 58.000 -0.190 0.000 0.953 336 F CB 1.197 40.035 39.000 -0.270 0.000 1.322 336 F HN -0.248 nan 8.300 nan 0.000 0.479 337 N N 0.288 119.030 118.700 0.071 0.000 2.051 337 N HA -0.102 4.638 4.740 0.000 0.000 0.192 337 N C -0.222 175.273 175.510 -0.024 0.000 1.049 337 N CA 1.192 54.248 53.050 0.009 0.000 0.845 337 N CB 0.086 38.583 38.487 0.017 0.000 1.031 337 N HN 0.590 nan 8.380 nan 0.000 0.425 338 E N 0.419 120.599 120.200 -0.032 0.000 2.593 338 E HA 0.289 4.639 4.350 0.000 0.000 0.232 338 E C -2.656 173.822 176.600 -0.204 0.000 1.026 338 E CA -2.250 54.103 56.400 -0.079 0.000 0.772 338 E CB 1.069 30.767 29.700 -0.003 0.000 1.310 338 E HN 0.057 nan 8.360 nan 0.000 0.413 339 P HA 0.055 nan 4.420 nan 0.000 0.271 339 P C -1.069 175.843 177.300 -0.647 0.000 1.244 339 P CA -0.352 62.200 63.100 -0.915 0.000 0.793 339 P CB 0.855 31.382 31.700 -1.955 0.000 0.984 340 V N -0.245 119.377 119.914 -0.487 0.000 3.077 340 V HA 0.624 4.744 4.120 0.000 0.000 0.299 340 V C -1.469 174.704 176.094 0.131 0.000 1.276 340 V CA -0.712 61.536 62.300 -0.086 0.000 0.993 340 V CB 2.246 33.973 31.823 -0.160 0.000 1.076 340 V HN 0.606 nan 8.190 nan 0.000 0.434 341 A N 4.268 127.194 122.820 0.176 0.000 2.293 341 A HA 0.799 5.119 4.320 0.000 0.000 0.312 341 A C -1.076 176.568 177.584 0.101 0.000 1.309 341 A CA -0.423 51.722 52.037 0.180 0.000 0.839 341 A CB 1.223 20.252 19.000 0.049 0.000 1.155 341 A HN 0.846 nan 8.150 nan 0.000 0.501 342 V N 2.852 122.892 119.914 0.209 0.000 2.370 342 V HA 0.392 4.512 4.120 0.000 0.000 0.279 342 V C 0.442 176.719 176.094 0.305 0.000 1.029 342 V CA -0.312 62.153 62.300 0.274 0.000 0.870 342 V CB 1.182 33.308 31.823 0.505 0.000 0.984 342 V HN 0.876 nan 8.190 nan 0.000 0.451 343 S N 4.630 120.452 115.700 0.203 0.000 2.646 343 S HA 0.705 5.175 4.470 0.000 0.000 0.276 343 S C -0.399 174.425 174.600 0.373 0.000 1.222 343 S CA -0.427 57.851 58.200 0.130 0.000 1.014 343 S CB 0.945 64.189 63.200 0.074 0.000 0.991 343 S HN 0.479 nan 8.310 nan 0.000 0.533 344 F N 0.623 120.704 119.950 0.218 0.000 2.399 344 F HA 0.458 4.985 4.527 0.000 0.000 0.328 344 F C 0.500 176.391 175.800 0.152 0.000 1.084 344 F CA -0.834 57.278 58.000 0.187 0.000 1.053 344 F CB 1.063 40.173 39.000 0.183 0.000 1.209 344 F HN 0.465 nan 8.300 nan 0.000 0.502 345 D N 0.720 121.322 120.400 0.337 0.000 3.285 345 D HA 0.093 4.733 4.640 0.000 0.000 0.273 345 D C -1.050 175.377 176.300 0.212 0.000 1.295 345 D CA -0.091 54.047 54.000 0.230 0.000 0.762 345 D CB 0.555 41.455 40.800 0.166 0.000 1.379 345 D HN 0.274 nan 8.370 nan 0.000 0.612 346 T N 1.431 116.149 114.554 0.274 0.000 2.799 346 T HA 0.064 4.414 4.350 0.000 0.000 0.296 346 T C 0.393 175.227 174.700 0.222 0.000 0.947 346 T CA -0.063 62.204 62.100 0.278 0.000 1.141 346 T CB 0.796 69.968 68.868 0.507 0.000 0.891 346 T HN 0.130 nan 8.240 nan 0.000 0.533 347 K N 3.048 123.533 120.400 0.140 0.000 2.436 347 K HA 0.328 4.648 4.320 0.000 0.000 0.282 347 K C 0.554 177.220 176.600 0.110 0.000 1.044 347 K CA -0.060 56.291 56.287 0.106 0.000 1.028 347 K CB -0.050 32.488 32.500 0.064 0.000 0.919 347 K HN 0.827 nan 8.250 nan 0.000 0.474 348 A N 6.030 128.925 122.820 0.125 0.000 1.833 348 A HA -0.171 4.149 4.320 0.000 0.000 0.244 348 A C 0.917 178.596 177.584 0.159 0.000 1.289 348 A CA 0.888 53.002 52.037 0.127 0.000 0.735 348 A CB -1.526 17.515 19.000 0.067 0.000 1.194 348 A HN 1.097 nan 8.150 nan 0.000 0.272 349 W N 2.081 123.403 121.300 0.038 0.000 2.329 349 W HA -0.203 4.457 4.660 0.000 0.000 0.324 349 W C 1.207 177.745 176.519 0.031 0.000 1.222 349 W CA 2.393 59.760 57.345 0.037 0.000 1.270 349 W CB -0.467 29.026 29.460 0.054 0.000 1.167 349 W HN 0.767 nan 8.180 nan 0.000 0.467 350 D N -0.166 120.424 120.400 0.318 0.000 2.203 350 D HA -0.220 4.420 4.640 0.000 0.000 0.199 350 D C 2.071 178.380 176.300 0.014 0.000 0.997 350 D CA 2.763 56.868 54.000 0.176 0.000 0.863 350 D CB -0.847 40.072 40.800 0.198 0.000 0.928 350 D HN 0.267 nan 8.370 nan 0.000 0.458 351 T N -2.851 111.704 114.554 0.001 0.000 3.129 351 T HA 0.062 4.412 4.350 0.000 0.000 0.251 351 T C 1.473 176.112 174.700 -0.102 0.000 1.117 351 T CA 0.331 62.408 62.100 -0.038 0.000 1.034 351 T CB 0.296 69.152 68.868 -0.021 0.000 0.968 351 T HN -0.157 nan 8.240 nan 0.000 0.526 352 Q N 0.353 120.037 119.800 -0.193 0.000 2.378 352 Q HA 0.389 4.729 4.340 0.000 0.000 0.229 352 Q C 0.400 176.203 176.000 -0.329 0.000 0.882 352 Q CA -0.018 55.624 55.803 -0.268 0.000 0.936 352 Q CB 0.602 29.135 28.738 -0.342 0.000 1.092 352 Q HN 0.439 nan 8.270 nan 0.000 0.535 353 V N 1.849 121.543 119.914 -0.367 0.000 2.694 353 V HA 0.007 4.127 4.120 0.000 0.000 0.306 353 V C 0.569 176.572 176.094 -0.152 0.000 1.054 353 V CA 0.495 62.621 62.300 -0.291 0.000 1.161 353 V CB 0.774 32.485 31.823 -0.187 0.000 0.916 353 V HN 0.200 nan 8.190 nan 0.000 0.490 354 T N 3.459 117.944 114.554 -0.116 0.000 2.912 354 T HA 0.198 4.548 4.350 0.000 0.000 0.280 354 T C 1.309 175.968 174.700 -0.067 0.000 0.989 354 T CA -0.274 61.781 62.100 -0.075 0.000 0.995 354 T CB 1.549 70.390 68.868 -0.045 0.000 1.077 354 T HN 0.718 nan 8.240 nan 0.000 0.531 355 S N 0.388 116.043 115.700 -0.075 0.000 2.355 355 S HA -0.097 4.373 4.470 0.000 0.000 0.222 355 S C 2.027 176.550 174.600 -0.128 0.000 1.031 355 S CA 1.155 59.306 58.200 -0.081 0.000 0.993 355 S CB -0.193 62.961 63.200 -0.076 0.000 0.859 355 S HN 0.539 nan 8.310 nan 0.000 0.453 356 K N 1.163 121.443 120.400 -0.199 0.000 2.009 356 K HA -0.145 4.175 4.320 0.000 0.000 0.210 356 K C 1.786 178.201 176.600 -0.308 0.000 1.049 356 K CA 1.633 57.665 56.287 -0.425 0.000 0.929 356 K CB -0.379 31.654 32.500 -0.778 0.000 0.714 356 K HN 0.168 nan 8.250 nan 0.000 0.440 357 D N 1.018 121.385 120.400 -0.056 0.000 2.133 357 D HA -0.187 4.453 4.640 0.000 0.000 0.192 357 D C 1.875 178.179 176.300 0.007 0.000 1.001 357 D CA 1.215 55.264 54.000 0.081 0.000 0.844 357 D CB -0.258 40.553 40.800 0.018 0.000 0.944 357 D HN 0.134 nan 8.370 nan 0.000 0.447 358 L N 0.231 121.435 121.223 -0.031 0.000 2.093 358 L HA -0.149 4.191 4.340 0.000 0.000 0.208 358 L C 2.494 179.331 176.870 -0.055 0.000 1.085 358 L CA 0.928 55.755 54.840 -0.023 0.000 0.755 358 L CB -0.354 41.690 42.059 -0.025 0.000 0.904 358 L HN 0.049 nan 8.230 nan 0.000 0.435 359 Q N -0.294 119.449 119.800 -0.096 0.000 2.119 359 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 359 Q C 2.219 178.153 176.000 -0.110 0.000 0.972 359 Q CA 1.105 56.841 55.803 -0.112 0.000 0.847 359 Q CB -0.271 28.382 28.738 -0.143 0.000 0.903 359 Q HN 0.332 nan 8.270 nan 0.000 0.433 360 L N 0.655 121.820 121.223 -0.097 0.000 2.265 360 L HA -0.100 4.240 4.340 0.000 0.000 0.215 360 L C 1.674 178.459 176.870 -0.141 0.000 1.117 360 L CA 1.533 56.326 54.840 -0.078 0.000 0.782 360 L CB -0.153 41.939 42.059 0.054 0.000 0.914 360 L HN 0.177 nan 8.230 nan 0.000 0.441 361 I N -1.077 119.431 120.570 -0.104 0.000 3.603 361 I HA 0.022 4.192 4.170 0.000 0.000 0.297 361 I C 2.208 178.216 176.117 -0.183 0.000 1.269 361 I CA 0.668 61.891 61.300 -0.129 0.000 1.361 361 I CB -0.610 37.407 38.000 0.029 0.000 1.063 361 I HN 0.365 nan 8.210 nan 0.000 0.448 362 G N 0.975 109.690 108.800 -0.142 0.000 2.394 362 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 362 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 362 G C 1.458 176.254 174.900 -0.173 0.000 1.165 362 G CA 0.317 45.334 45.100 -0.137 0.000 0.784 362 G HN 0.270 nan 8.290 nan 0.000 0.535 363 E N 1.009 121.104 120.200 -0.176 0.000 2.005 363 E HA -0.126 4.224 4.350 0.000 0.000 0.198 363 E C 2.569 179.023 176.600 -0.244 0.000 1.010 363 E CA 0.790 57.089 56.400 -0.168 0.000 0.825 363 E CB -0.665 28.946 29.700 -0.148 0.000 0.769 363 E HN 0.443 nan 8.360 nan 0.000 0.456 364 I N 1.243 121.541 120.570 -0.454 0.000 2.367 364 I HA -0.348 3.822 4.170 0.000 0.000 0.256 364 I C 2.562 178.436 176.117 -0.404 0.000 1.132 364 I CA 1.445 62.299 61.300 -0.743 0.000 1.397 364 I CB -0.393 36.940 38.000 -1.111 0.000 1.074 364 I HN 0.196 nan 8.210 nan 0.000 0.435 365 Q N 0.381 119.959 119.800 -0.370 0.000 2.163 365 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 365 Q C 1.980 178.019 176.000 0.065 0.000 0.954 365 Q CA 0.886 56.551 55.803 -0.230 0.000 0.851 365 Q CB 0.110 28.671 28.738 -0.294 0.000 0.928 365 Q HN 0.434 nan 8.270 nan 0.000 0.459 366 K N -0.481 119.847 120.400 -0.119 0.000 2.486 366 K HA -0.108 4.212 4.320 0.000 0.000 0.194 366 K C 1.388 177.869 176.600 -0.197 0.000 1.033 366 K CA 0.466 56.552 56.287 -0.336 0.000 1.004 366 K CB 0.117 32.248 32.500 -0.615 0.000 0.798 366 K HN 0.214 nan 8.250 nan 0.000 0.495 367 Y N -0.234 119.929 120.300 -0.228 0.000 2.176 367 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 367 Y C 1.365 176.989 175.900 -0.460 0.000 1.122 367 Y CA 1.385 59.278 58.100 -0.345 0.000 1.128 367 Y CB 0.000 38.297 38.460 -0.272 0.000 1.005 367 Y HN -0.029 nan 8.280 nan 0.000 0.509 368 Y N -1.501 118.844 120.300 0.074 0.000 2.546 368 Y HA 0.017 4.567 4.550 0.000 0.000 0.287 368 Y C -0.246 175.623 175.900 -0.053 0.000 1.158 368 Y CA 0.129 58.233 58.100 0.007 0.000 1.307 368 Y CB -0.254 38.365 38.460 0.266 0.000 1.036 368 Y HN 0.004 nan 8.280 nan 0.000 0.532 369 Y N 0.782 121.244 120.300 0.271 0.000 2.387 369 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 369 Y C 0.449 176.691 175.900 0.569 0.000 1.067 369 Y CA -1.812 56.526 58.100 0.396 0.000 1.114 369 Y CB 0.840 39.493 38.460 0.322 0.000 1.208 369 Y HN -0.228 nan 8.280 nan 0.000 0.458 370 K N 2.262 123.073 120.400 0.685 0.000 2.591 370 K HA -0.128 4.192 4.320 0.000 0.000 0.280 370 K C 0.675 177.490 176.600 0.359 0.000 0.964 370 K CA 0.479 57.073 56.287 0.512 0.000 1.014 370 K CB 0.427 33.210 32.500 0.471 0.000 0.877 370 K HN 0.709 nan 8.250 nan 0.000 0.502 371 K N 1.827 122.202 120.400 -0.042 0.000 2.519 371 K HA -0.184 4.136 4.320 0.000 0.000 0.196 371 K C 0.927 177.297 176.600 -0.382 0.000 1.041 371 K CA 1.544 57.518 56.287 -0.523 0.000 0.954 371 K CB -0.056 32.213 32.500 -0.385 0.000 0.774 371 K HN 0.563 nan 8.250 nan 0.000 0.480 372 E N -1.351 118.737 120.200 -0.186 0.000 2.451 372 E HA -0.001 4.349 4.350 0.000 0.000 0.194 372 E C 0.356 176.672 176.600 -0.474 0.000 1.027 372 E CA -0.231 55.976 56.400 -0.321 0.000 0.914 372 E CB -0.043 29.426 29.700 -0.384 0.000 1.054 372 E HN 0.335 nan 8.360 nan 0.000 0.461 373 W N -0.730 120.675 121.300 0.175 0.000 2.055 373 W HA 0.316 4.976 4.660 0.000 0.000 0.293 373 W C 1.206 177.940 176.519 0.358 0.000 0.886 373 W CA -0.426 57.059 57.345 0.234 0.000 1.384 373 W CB 0.342 29.909 29.460 0.178 0.000 1.068 373 W HN 0.220 nan 8.180 nan 0.000 0.513 374 H N -0.218 119.024 119.070 0.287 0.000 2.421 374 H HA -0.098 4.458 4.556 0.000 0.000 0.298 374 H C 1.859 177.284 175.328 0.162 0.000 1.087 374 H CA 0.974 57.150 56.048 0.213 0.000 1.330 374 H CB 0.421 30.275 29.762 0.153 0.000 1.388 374 H HN -0.095 nan 8.280 nan 0.000 0.526 375 K N 0.916 121.480 120.400 0.274 0.000 2.186 375 K HA -0.053 4.267 4.320 0.000 0.000 0.202 375 K C 1.778 178.482 176.600 0.173 0.000 1.052 375 K CA 0.338 56.720 56.287 0.159 0.000 0.965 375 K CB -0.388 32.172 32.500 0.100 0.000 0.746 375 K HN 0.113 nan 8.250 nan 0.000 0.457 376 F N 0.910 120.962 119.950 0.169 0.000 2.065 376 F HA -0.225 4.302 4.527 0.000 0.000 0.298 376 F C 1.619 177.471 175.800 0.087 0.000 1.112 376 F CA 1.794 59.913 58.000 0.200 0.000 1.212 376 F CB -0.240 39.035 39.000 0.458 0.000 0.975 376 F HN -0.045 nan 8.300 nan 0.000 0.476 377 I N 0.310 121.041 120.570 0.267 0.000 2.113 377 I HA -0.314 3.856 4.170 0.000 0.000 0.238 377 I C 2.051 178.126 176.117 -0.070 0.000 1.070 377 I CA 1.842 63.175 61.300 0.055 0.000 1.332 377 I CB -0.735 37.314 38.000 0.082 0.000 1.044 377 I HN 0.076 nan 8.210 nan 0.000 0.402 378 D N 0.325 120.712 120.400 -0.021 0.000 2.203 378 D HA -0.176 4.464 4.640 0.000 0.000 0.199 378 D C 2.103 178.319 176.300 -0.140 0.000 0.997 378 D CA 1.535 55.496 54.000 -0.064 0.000 0.863 378 D CB -0.111 40.679 40.800 -0.016 0.000 0.928 378 D HN 0.304 nan 8.370 nan 0.000 0.458 379 T N -0.140 114.307 114.554 -0.179 0.000 2.781 379 T HA 0.035 4.385 4.350 0.000 0.000 0.252 379 T C 2.091 176.562 174.700 -0.382 0.000 1.039 379 T CA 0.015 61.941 62.100 -0.290 0.000 1.147 379 T CB -0.224 68.504 68.868 -0.234 0.000 0.865 379 T HN 0.106 nan 8.240 nan 0.000 0.423 380 I N 1.230 121.586 120.570 -0.357 0.000 2.113 380 I HA -0.320 3.850 4.170 0.000 0.000 0.242 380 I C 2.431 178.369 176.117 -0.299 0.000 1.057 380 I CA 1.572 62.655 61.300 -0.362 0.000 1.314 380 I CB -0.302 37.449 38.000 -0.416 0.000 1.022 380 I HN 0.297 nan 8.210 nan 0.000 0.408 381 T N -0.279 114.139 114.554 -0.227 0.000 2.833 381 T HA -0.222 4.128 4.350 0.000 0.000 0.269 381 T C 1.455 176.051 174.700 -0.174 0.000 1.054 381 T CA 1.636 63.639 62.100 -0.163 0.000 1.135 381 T CB -0.362 68.432 68.868 -0.123 0.000 0.869 381 T HN 0.451 nan 8.240 nan 0.000 0.466 382 D N 0.703 120.956 120.400 -0.245 0.000 2.097 382 D HA -0.151 4.489 4.640 0.000 0.000 0.195 382 D C 2.015 178.181 176.300 -0.224 0.000 0.989 382 D CA 1.257 55.102 54.000 -0.259 0.000 0.827 382 D CB -0.202 40.378 40.800 -0.368 0.000 0.966 382 D HN 0.423 nan 8.370 nan 0.000 0.456 383 H N -0.364 118.604 119.070 -0.169 0.000 2.353 383 H HA -0.055 4.501 4.556 0.000 0.000 0.300 383 H C 2.212 177.480 175.328 -0.099 0.000 1.090 383 H CA 1.091 57.047 56.048 -0.153 0.000 1.327 383 H CB -0.362 29.187 29.762 -0.355 0.000 1.383 383 H HN 0.267 nan 8.280 nan 0.000 0.508 384 M N 0.562 120.126 119.600 -0.060 0.000 2.192 384 M HA -0.152 4.328 4.480 0.000 0.000 0.259 384 M C 2.084 178.402 176.300 0.031 0.000 1.071 384 M CA 1.242 56.541 55.300 -0.002 0.000 1.082 384 M CB -1.333 31.240 32.600 -0.045 0.000 1.373 384 M HN 0.217 nan 8.290 nan 0.000 0.408 385 T N -0.230 114.323 114.554 -0.001 0.000 2.674 385 T HA -0.129 4.221 4.350 0.000 0.000 0.265 385 T C 0.952 175.669 174.700 0.029 0.000 1.039 385 T CA 1.107 63.205 62.100 -0.004 0.000 1.150 385 T CB -0.093 68.757 68.868 -0.031 0.000 0.864 385 T HN 0.453 nan 8.240 nan 0.000 0.427 386 E N 0.777 121.013 120.200 0.059 0.000 2.191 386 E HA 0.499 4.849 4.350 0.000 0.000 0.263 386 E C -1.822 174.852 176.600 0.125 0.000 0.881 386 E CA -0.445 56.001 56.400 0.075 0.000 0.757 386 E CB 1.573 31.309 29.700 0.060 0.000 1.147 386 E HN -0.010 nan 8.360 nan 0.000 0.414 387 V N 5.378 125.362 119.914 0.117 0.000 2.656 387 V HA 0.442 4.562 4.120 0.000 0.000 0.307 387 V C -2.476 173.637 176.094 0.030 0.000 1.051 387 V CA -2.080 60.293 62.300 0.122 0.000 0.893 387 V CB 1.847 33.760 31.823 0.151 0.000 0.999 387 V HN 0.668 nan 8.190 nan 0.000 0.426 388 P HA 0.460 nan 4.420 nan 0.000 0.293 388 P C -1.033 176.140 177.300 -0.211 0.000 1.300 388 P CA -0.275 62.764 63.100 -0.101 0.000 0.792 388 P CB 1.350 33.016 31.700 -0.056 0.000 0.925 389 V N 5.289 124.945 119.914 -0.431 0.000 2.680 389 V HA 0.440 4.560 4.120 0.000 0.000 0.309 389 V C 0.111 175.812 176.094 -0.654 0.000 1.052 389 V CA -0.615 61.322 62.300 -0.605 0.000 0.908 389 V CB 2.148 33.365 31.823 -1.010 0.000 1.001 389 V HN 0.402 nan 8.190 nan 0.000 0.431 390 I N 3.751 123.991 120.570 -0.550 0.000 2.390 390 I HA 0.273 4.443 4.170 0.000 0.000 0.283 390 I C 0.706 176.528 176.117 -0.492 0.000 1.016 390 I CA -0.327 60.586 61.300 -0.644 0.000 1.151 390 I CB 1.872 39.236 38.000 -1.061 0.000 1.293 390 I HN 0.771 nan 8.210 nan 0.000 0.458 391 T N 2.199 116.604 114.554 -0.249 0.000 2.855 391 T HA 0.143 4.493 4.350 0.000 0.000 0.314 391 T C 1.406 176.133 174.700 0.044 0.000 1.077 391 T CA -0.135 62.021 62.100 0.093 0.000 1.095 391 T CB 1.457 70.512 68.868 0.311 0.000 0.987 391 T HN 0.642 nan 8.240 nan 0.000 0.546 392 A N 1.410 124.348 122.820 0.196 0.000 2.076 392 A HA -0.085 4.235 4.320 0.000 0.000 0.220 392 A C 1.851 179.555 177.584 0.200 0.000 1.160 392 A CA 1.418 53.555 52.037 0.166 0.000 0.653 392 A CB -0.733 18.293 19.000 0.043 0.000 0.801 392 A HN 0.983 nan 8.150 nan 0.000 0.455 393 D N -2.198 118.322 120.400 0.199 0.000 2.336 393 D HA 0.269 4.909 4.640 0.000 0.000 0.228 393 D C 1.198 177.593 176.300 0.159 0.000 1.120 393 D CA 0.789 54.895 54.000 0.177 0.000 0.839 393 D CB -0.188 40.719 40.800 0.179 0.000 0.932 393 D HN 0.579 nan 8.370 nan 0.000 0.509 394 G N 0.851 109.715 108.800 0.107 0.000 2.396 394 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 394 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 394 G C 0.338 175.206 174.900 -0.054 0.000 1.069 394 G CA -0.022 45.102 45.100 0.040 0.000 0.633 394 G HN 0.366 nan 8.290 nan 0.000 0.517 395 E N 0.320 120.531 120.200 0.019 0.000 2.467 395 E HA 0.337 4.687 4.350 0.000 0.000 0.264 395 E C 0.071 176.605 176.600 -0.110 0.000 1.020 395 E CA 0.354 56.744 56.400 -0.017 0.000 0.945 395 E CB 1.427 31.134 29.700 0.011 0.000 0.942 395 E HN 0.334 nan 8.360 nan 0.000 0.449 396 V N 4.693 124.540 119.914 -0.111 0.000 2.444 396 V HA 0.301 4.421 4.120 0.000 0.000 0.294 396 V C -0.839 175.205 176.094 -0.083 0.000 1.022 396 V CA -0.729 61.464 62.300 -0.179 0.000 0.850 396 V CB 0.844 32.563 31.823 -0.172 0.000 0.992 396 V HN 0.547 nan 8.190 nan 0.000 0.426 397 Y N 3.905 124.133 120.300 -0.119 0.000 2.570 397 Y HA 0.868 5.418 4.550 0.000 0.000 0.345 397 Y C -0.863 174.992 175.900 -0.075 0.000 1.014 397 Y CA -2.046 55.995 58.100 -0.100 0.000 1.063 397 Y CB 1.421 39.813 38.460 -0.114 0.000 1.272 397 Y HN 0.441 nan 8.280 nan 0.000 0.477 398 I N 3.248 123.937 120.570 0.199 0.000 2.362 398 I HA 0.471 4.641 4.170 0.000 0.000 0.289 398 I C -0.148 176.090 176.117 0.200 0.000 0.994 398 I CA -0.796 60.578 61.300 0.123 0.000 1.158 398 I CB 1.534 39.568 38.000 0.057 0.000 1.315 398 I HN 0.633 nan 8.210 nan 0.000 0.451 399 R N 5.030 125.652 120.500 0.203 0.000 2.357 399 R HA 0.291 4.631 4.340 0.000 0.000 0.296 399 R C -0.339 176.012 176.300 0.085 0.000 1.052 399 R CA -0.418 55.784 56.100 0.171 0.000 0.988 399 R CB 0.693 31.119 30.300 0.210 0.000 1.025 399 R HN 0.550 nan 8.270 nan 0.000 0.469 400 N N 3.145 121.872 118.700 0.045 0.000 3.105 400 N HA 0.160 4.900 4.740 0.000 0.000 0.256 400 N C -0.666 174.850 175.510 0.010 0.000 1.174 400 N CA 0.550 53.612 53.050 0.020 0.000 1.030 400 N CB 1.244 39.731 38.487 -0.001 0.000 1.305 400 N HN 0.940 nan 8.380 nan 0.000 0.509 401 G N 1.504 110.318 108.800 0.024 0.000 3.051 401 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 401 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 401 G C -0.576 174.328 174.900 0.007 0.000 1.461 401 G CA -0.219 44.889 45.100 0.012 0.000 1.129 401 G HN 0.577 nan 8.290 nan 0.000 0.601 402 Q N -1.322 118.487 119.800 0.015 0.000 3.090 402 Q HA 0.323 4.663 4.340 0.000 0.000 0.318 402 Q C -0.512 175.517 176.000 0.049 0.000 0.870 402 Q CA -1.027 54.781 55.803 0.008 0.000 0.872 402 Q CB 0.633 29.382 28.738 0.019 0.000 1.578 402 Q HN 0.964 nan 8.270 nan 0.000 0.536 403 R N -0.331 120.210 120.500 0.068 0.000 2.540 403 R HA 0.696 5.036 4.340 0.000 0.000 0.287 403 R C -0.661 175.713 176.300 0.123 0.000 0.980 403 R CA 0.263 56.431 56.100 0.113 0.000 0.966 403 R CB 1.495 31.896 30.300 0.168 0.000 1.106 403 R HN 0.603 nan 8.270 nan 0.000 0.480 404 G N 1.539 110.417 108.800 0.129 0.000 2.603 404 G HA2 0.191 4.151 3.960 0.000 0.000 0.324 404 G HA3 0.191 4.151 3.960 0.000 0.000 0.324 404 G C 0.732 175.713 174.900 0.135 0.000 1.178 404 G CA 0.034 45.213 45.100 0.132 0.000 1.023 404 G HN 0.835 nan 8.290 nan 0.000 0.482 405 S N 1.939 117.720 115.700 0.136 0.000 2.448 405 S HA -0.223 4.247 4.470 0.000 0.000 0.250 405 S C 2.265 176.931 174.600 0.110 0.000 1.088 405 S CA 2.339 60.611 58.200 0.121 0.000 1.058 405 S CB -0.405 62.866 63.200 0.118 0.000 0.873 405 S HN 0.859 nan 8.310 nan 0.000 0.473 406 G N 0.362 109.246 108.800 0.139 0.000 2.683 406 G HA2 0.183 4.143 3.960 0.000 0.000 0.213 406 G HA3 0.183 4.143 3.960 0.000 0.000 0.213 406 G C 0.472 175.447 174.900 0.126 0.000 1.142 406 G CA -0.296 44.889 45.100 0.142 0.000 0.793 406 G HN 0.652 nan 8.290 nan 0.000 0.534 407 Q N 0.525 120.400 119.800 0.124 0.000 2.349 407 Q HA 0.090 4.430 4.340 0.000 0.000 0.287 407 Q C -1.513 174.533 176.000 0.076 0.000 1.044 407 Q CA -1.163 54.709 55.803 0.115 0.000 0.918 407 Q CB 1.105 29.917 28.738 0.122 0.000 1.242 407 Q HN 0.059 nan 8.270 nan 0.000 0.405 408 P HA -0.210 nan 4.420 nan 0.000 0.216 408 P C 0.451 177.735 177.300 -0.027 0.000 1.153 408 P CA 1.348 64.465 63.100 0.028 0.000 0.858 408 P CB 0.179 31.906 31.700 0.045 0.000 0.789 409 D N -1.949 118.449 120.400 -0.005 0.000 2.371 409 D HA -0.072 4.568 4.640 0.000 0.000 0.234 409 D C 1.406 177.671 176.300 -0.058 0.000 1.049 409 D CA 0.741 54.710 54.000 -0.052 0.000 0.907 409 D CB -0.628 40.227 40.800 0.091 0.000 0.891 409 D HN -0.013 nan 8.370 nan 0.000 0.531 410 T N -1.445 113.098 114.554 -0.017 0.000 2.580 410 T HA -0.216 4.134 4.350 0.000 0.000 0.265 410 T C 1.891 176.562 174.700 -0.049 0.000 1.063 410 T CA 1.722 63.829 62.100 0.012 0.000 1.170 410 T CB -0.528 68.365 68.868 0.042 0.000 0.863 410 T HN 0.143 nan 8.240 nan 0.000 0.418 411 S N 0.244 115.883 115.700 -0.102 0.000 2.348 411 S HA -0.070 4.400 4.470 0.000 0.000 0.221 411 S C 2.302 176.708 174.600 -0.324 0.000 1.033 411 S CA 1.419 59.535 58.200 -0.141 0.000 1.010 411 S CB -0.660 62.491 63.200 -0.081 0.000 0.891 411 S HN 0.524 nan 8.310 nan 0.000 0.442 412 A N 1.188 123.684 122.820 -0.540 0.000 1.829 412 A HA 0.047 4.367 4.320 0.000 0.000 0.216 412 A C 2.403 179.672 177.584 -0.525 0.000 1.207 412 A CA 2.108 53.579 52.037 -0.943 0.000 0.622 412 A CB -1.908 16.114 19.000 -1.630 0.000 0.846 412 A HN 0.638 nan 8.150 nan 0.000 0.447 413 G N -0.047 108.613 108.800 -0.234 0.000 2.599 413 G HA2 -0.404 3.556 3.960 0.000 0.000 0.219 413 G HA3 -0.404 3.556 3.960 0.000 0.000 0.219 413 G C 1.458 176.434 174.900 0.128 0.000 1.193 413 G CA 1.439 46.621 45.100 0.136 0.000 0.778 413 G HN 0.549 nan 8.290 nan 0.000 0.589 414 N N 0.641 119.391 118.700 0.083 0.000 2.069 414 N HA -0.093 4.647 4.740 0.000 0.000 0.191 414 N C 2.629 178.106 175.510 -0.056 0.000 1.031 414 N CA 1.457 54.575 53.050 0.112 0.000 0.852 414 N CB -0.543 37.910 38.487 -0.056 0.000 1.018 414 N HN 0.284 nan 8.380 nan 0.000 0.423 415 S N 0.980 116.606 115.700 -0.124 0.000 2.353 415 S HA -0.100 4.370 4.470 0.000 0.000 0.222 415 S C 1.938 176.527 174.600 -0.017 0.000 1.035 415 S CA 0.890 59.029 58.200 -0.101 0.000 1.025 415 S CB -0.159 62.939 63.200 -0.169 0.000 0.902 415 S HN 0.242 nan 8.310 nan 0.000 0.440 416 M N 1.317 120.929 119.600 0.020 0.000 2.084 416 M HA -0.058 4.422 4.480 0.000 0.000 0.259 416 M C 2.201 178.576 176.300 0.126 0.000 1.072 416 M CA 1.499 56.883 55.300 0.139 0.000 1.107 416 M CB -1.359 31.439 32.600 0.329 0.000 1.299 416 M HN 0.364 nan 8.290 nan 0.000 0.413 417 L N 0.721 122.048 121.223 0.173 0.000 2.089 417 L HA -0.266 4.074 4.340 0.000 0.000 0.213 417 L C 1.988 179.016 176.870 0.262 0.000 1.079 417 L CA 2.252 57.223 54.840 0.217 0.000 0.758 417 L CB -0.991 41.275 42.059 0.345 0.000 0.891 417 L HN 0.527 nan 8.230 nan 0.000 0.433 418 N N -0.900 117.928 118.700 0.213 0.000 2.039 418 N HA -0.196 4.544 4.740 0.000 0.000 0.193 418 N C 1.961 177.480 175.510 0.014 0.000 1.044 418 N CA 2.180 55.284 53.050 0.090 0.000 0.847 418 N CB -0.075 38.258 38.487 -0.256 0.000 1.030 418 N HN 0.390 nan 8.380 nan 0.000 0.422 419 V N 0.314 120.232 119.914 0.007 0.000 2.252 419 V HA -0.244 3.877 4.120 0.000 0.000 0.249 419 V C 2.371 178.401 176.094 -0.108 0.000 1.056 419 V CA 1.563 63.835 62.300 -0.046 0.000 1.022 419 V CB -1.285 30.534 31.823 -0.006 0.000 0.641 419 V HN 0.271 nan 8.190 nan 0.000 0.445 420 L N 0.424 121.617 121.223 -0.051 0.000 2.021 420 L HA -0.219 4.121 4.340 0.000 0.000 0.215 420 L C 2.886 179.698 176.870 -0.097 0.000 1.074 420 L CA 2.562 57.350 54.840 -0.087 0.000 0.760 420 L CB -1.531 40.497 42.059 -0.052 0.000 0.889 420 L HN 0.420 nan 8.230 nan 0.000 0.433 421 T N -0.709 113.820 114.554 -0.043 0.000 2.746 421 T HA -0.147 4.203 4.350 0.000 0.000 0.267 421 T C 1.996 176.707 174.700 0.018 0.000 1.039 421 T CA 1.174 63.267 62.100 -0.011 0.000 1.142 421 T CB -0.101 68.796 68.868 0.049 0.000 0.866 421 T HN 0.125 nan 8.240 nan 0.000 0.444 422 M N 0.456 119.990 119.600 -0.110 0.000 2.117 422 M HA 0.073 4.553 4.480 0.000 0.000 0.262 422 M C 2.312 178.499 176.300 -0.187 0.000 1.065 422 M CA 1.441 56.604 55.300 -0.228 0.000 1.114 422 M CB -1.075 31.138 32.600 -0.645 0.000 1.361 422 M HN 0.314 nan 8.290 nan 0.000 0.408 423 M N -1.454 117.944 119.600 -0.336 0.000 2.059 423 M HA -0.260 4.220 4.480 0.000 0.000 0.259 423 M C 2.310 178.512 176.300 -0.163 0.000 1.072 423 M CA 1.940 56.879 55.300 -0.603 0.000 1.117 423 M CB -0.823 31.287 32.600 -0.816 0.000 1.320 423 M HN 0.183 nan 8.290 nan 0.000 0.408 424 Y N 0.992 121.151 120.300 -0.236 0.000 2.040 424 Y HA -0.380 4.170 4.550 0.000 0.000 0.275 424 Y C 2.337 178.269 175.900 0.054 0.000 1.171 424 Y CA 2.175 60.197 58.100 -0.131 0.000 1.123 424 Y CB -0.700 37.647 38.460 -0.188 0.000 0.963 424 Y HN 0.228 nan 8.280 nan 0.000 0.493 425 A N 0.336 123.276 122.820 0.200 0.000 1.873 425 A HA -0.274 4.046 4.320 0.000 0.000 0.218 425 A C 2.207 179.929 177.584 0.231 0.000 1.193 425 A CA 1.913 54.078 52.037 0.213 0.000 0.629 425 A CB -1.725 17.512 19.000 0.395 0.000 0.826 425 A HN 0.699 nan 8.150 nan 0.000 0.447 426 F N 0.600 120.553 119.950 0.004 0.000 2.011 426 F HA -0.300 4.227 4.527 -0.000 0.000 0.296 426 F C 2.632 178.412 175.800 -0.033 0.000 1.144 426 F CA 1.898 59.732 58.000 -0.276 0.000 1.185 426 F CB -1.022 37.700 39.000 -0.463 0.000 0.961 426 F HN 0.332 nan 8.300 nan 0.000 0.485 427 C N 0.894 120.251 119.300 0.095 0.000 2.385 427 C HA -0.229 4.231 4.460 0.000 0.000 0.275 427 C C 2.536 177.461 174.990 -0.110 0.000 1.207 427 C CA 1.398 60.443 59.018 0.046 0.000 1.760 427 C CB -1.281 26.676 27.740 0.361 0.000 2.051 427 C HN 0.506 nan 8.230 nan 0.000 0.467 428 E N 0.003 120.113 120.200 -0.150 0.000 2.510 428 E HA -0.093 4.257 4.350 0.000 0.000 0.202 428 E C 1.971 178.483 176.600 -0.147 0.000 1.072 428 E CA 0.630 56.891 56.400 -0.231 0.000 0.883 428 E CB -0.198 29.170 29.700 -0.554 0.000 0.818 428 E HN 0.632 nan 8.360 nan 0.000 0.548 429 S N -1.163 114.460 115.700 -0.128 0.000 2.604 429 S HA 0.005 4.475 4.470 0.000 0.000 0.235 429 S C 1.645 176.162 174.600 -0.139 0.000 1.043 429 S CA 0.645 58.806 58.200 -0.064 0.000 0.997 429 S CB 0.395 63.656 63.200 0.103 0.000 0.956 429 S HN 0.397 nan 8.310 nan 0.000 0.535 430 T N -3.120 111.262 114.554 -0.288 0.000 3.000 430 T HA 0.459 4.809 4.350 0.000 0.000 0.248 430 T C 1.623 176.209 174.700 -0.189 0.000 1.034 430 T CA 1.111 63.024 62.100 -0.312 0.000 1.060 430 T CB 0.320 68.794 68.868 -0.656 0.000 0.983 430 T HN 0.690 nan 8.240 nan 0.000 0.482 431 G N 1.102 109.801 108.800 -0.168 0.000 2.232 431 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 431 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 431 G C 0.128 174.972 174.900 -0.093 0.000 0.996 431 G CA -0.190 44.842 45.100 -0.113 0.000 0.626 431 G HN 0.767 nan 8.290 nan 0.000 0.509 432 V N 4.312 124.177 119.914 -0.081 0.000 2.584 432 V HA 0.250 4.370 4.120 0.000 0.000 0.303 432 V C -0.860 175.252 176.094 0.030 0.000 1.035 432 V CA -0.071 62.235 62.300 0.011 0.000 1.172 432 V CB 0.441 32.332 31.823 0.113 0.000 0.896 432 V HN 0.381 nan 8.190 nan 0.000 0.486 433 P HA 0.067 nan 4.420 nan 0.000 0.271 433 P C 0.211 177.579 177.300 0.113 0.000 1.218 433 P CA -0.133 62.931 63.100 -0.061 0.000 0.780 433 P CB 0.556 32.222 31.700 -0.056 0.000 0.901 434 Y N 1.765 122.120 120.300 0.092 0.000 2.102 434 Y HA -0.239 4.311 4.550 0.000 0.000 0.280 434 Y C 2.254 178.229 175.900 0.125 0.000 1.178 434 Y CA 1.545 59.710 58.100 0.108 0.000 1.146 434 Y CB -1.665 36.841 38.460 0.077 0.000 0.968 434 Y HN 0.402 nan 8.280 nan 0.000 0.504 435 K N -0.326 120.223 120.400 0.249 0.000 2.280 435 K HA -0.048 4.272 4.320 0.000 0.000 0.202 435 K C 1.116 177.806 176.600 0.151 0.000 1.047 435 K CA 1.332 57.717 56.287 0.163 0.000 0.942 435 K CB -0.245 32.316 32.500 0.103 0.000 0.739 435 K HN 0.086 nan 8.250 nan 0.000 0.457 436 S N 0.819 116.617 115.700 0.163 0.000 2.526 436 S HA 0.105 4.575 4.470 0.000 0.000 0.247 436 S C 0.422 175.135 174.600 0.189 0.000 1.076 436 S CA -0.532 57.748 58.200 0.133 0.000 1.105 436 S CB -0.213 63.039 63.200 0.087 0.000 0.793 436 S HN 0.213 nan 8.310 nan 0.000 0.458 437 F N 3.377 123.386 119.950 0.098 0.000 2.074 437 F HA 0.035 4.562 4.527 0.000 0.000 0.290 437 F C 1.923 177.741 175.800 0.029 0.000 1.118 437 F CA 1.281 59.336 58.000 0.091 0.000 1.199 437 F CB -0.413 38.624 39.000 0.062 0.000 1.012 437 F HN 0.221 nan 8.300 nan 0.000 0.472 438 N N 0.634 119.339 118.700 0.008 0.000 2.334 438 N HA -0.190 4.550 4.740 0.000 0.000 0.187 438 N C 1.921 177.353 175.510 -0.129 0.000 1.016 438 N CA 0.660 53.647 53.050 -0.105 0.000 0.879 438 N CB -0.278 38.221 38.487 0.020 0.000 0.965 438 N HN 0.236 nan 8.380 nan 0.000 0.438 439 R N 0.742 121.198 120.500 -0.073 0.000 2.115 439 R HA -0.046 4.294 4.340 0.000 0.000 0.230 439 R C 1.777 178.035 176.300 -0.070 0.000 1.111 439 R CA 0.811 56.877 56.100 -0.058 0.000 0.976 439 R CB -0.246 30.049 30.300 -0.009 0.000 0.870 439 R HN 0.318 nan 8.270 nan 0.000 0.445 440 V N -4.493 115.369 119.914 -0.085 0.000 3.432 440 V HA 0.616 4.736 4.120 0.000 0.000 0.298 440 V C 0.112 176.187 176.094 -0.031 0.000 1.464 440 V CA 0.216 62.527 62.300 0.017 0.000 1.046 440 V CB 0.515 32.397 31.823 0.099 0.000 0.887 440 V HN 0.080 nan 8.190 nan 0.000 0.441 441 A N 0.482 123.080 122.820 -0.371 0.000 2.594 441 A HA 0.918 5.238 4.320 0.000 0.000 0.295 441 A C -1.178 176.086 177.584 -0.533 0.000 1.071 441 A CA -0.820 50.880 52.037 -0.563 0.000 0.685 441 A CB 1.797 20.040 19.000 -1.262 0.000 1.285 441 A HN 0.155 nan 8.150 nan 0.000 0.405 442 R N 0.830 121.144 120.500 -0.311 0.000 2.494 442 R HA 0.599 4.939 4.340 0.000 0.000 0.305 442 R C -1.380 174.665 176.300 -0.424 0.000 0.959 442 R CA -0.439 55.505 56.100 -0.260 0.000 0.864 442 R CB 1.615 31.882 30.300 -0.054 0.000 1.159 442 R HN 0.761 nan 8.270 nan 0.000 0.446 443 I N 2.853 123.158 120.570 -0.442 0.000 2.474 443 I HA 0.354 4.524 4.170 0.000 0.000 0.294 443 I C -0.855 174.738 176.117 -0.874 0.000 1.005 443 I CA -0.754 60.257 61.300 -0.482 0.000 1.113 443 I CB 1.362 39.370 38.000 0.014 0.000 1.289 443 I HN 0.497 nan 8.210 nan 0.000 0.436 444 H N 6.290 124.972 119.070 -0.647 0.000 2.609 444 H HA 0.472 5.028 4.556 0.000 0.000 0.344 444 H C -1.089 173.983 175.328 -0.427 0.000 1.040 444 H CA -0.484 55.149 56.048 -0.691 0.000 1.216 444 H CB 2.321 31.292 29.762 -1.318 0.000 1.529 444 H HN 0.264 nan 8.280 nan 0.000 0.519 445 V N 2.564 122.517 119.914 0.065 0.000 2.604 445 V HA 0.266 4.386 4.120 0.000 0.000 0.305 445 V C -0.539 175.748 176.094 0.322 0.000 1.043 445 V CA -0.417 62.014 62.300 0.218 0.000 0.888 445 V CB 2.166 34.106 31.823 0.194 0.000 0.995 445 V HN 0.936 nan 8.190 nan 0.000 0.429 446 c N 6.085 124.858 118.600 0.288 0.000 3.335 446 c HA 0.697 5.267 4.570 0.000 0.000 0.217 446 c C 1.022 175.143 174.090 0.050 0.000 1.330 446 c CA 0.239 56.651 56.329 0.139 0.000 1.470 446 c CB -1.214 41.286 42.510 -0.016 0.000 1.806 446 c HN 1.439 nan 8.230 nan 0.000 0.468 447 G N 3.599 112.431 108.800 0.053 0.000 2.557 447 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 447 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 447 G C 0.770 175.496 174.900 -0.290 0.000 1.162 447 G CA 0.742 45.779 45.100 -0.105 0.000 0.964 447 G HN 0.638 nan 8.290 nan 0.000 0.541 448 D N 1.200 121.349 120.400 -0.419 0.000 2.350 448 D HA 0.088 4.728 4.640 0.000 0.000 0.213 448 D C 0.399 176.620 176.300 -0.132 0.000 1.031 448 D CA 0.670 54.292 54.000 -0.630 0.000 0.861 448 D CB 0.139 40.458 40.800 -0.802 0.000 0.926 448 D HN 0.474 nan 8.370 nan 0.000 0.520 449 D N 0.397 120.794 120.400 -0.005 0.000 2.255 449 D HA 0.444 5.084 4.640 0.000 0.000 0.249 449 D C 0.083 176.522 176.300 0.232 0.000 1.078 449 D CA 0.217 54.294 54.000 0.128 0.000 0.896 449 D CB 1.801 42.655 40.800 0.090 0.000 1.194 449 D HN 0.250 nan 8.370 nan 0.000 0.429 450 G N 1.058 109.952 108.800 0.158 0.000 2.316 450 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 450 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 450 G C -1.608 172.686 174.900 -1.011 0.000 1.399 450 G CA -0.569 44.420 45.100 -0.184 0.000 0.833 450 G HN 0.508 nan 8.290 nan 0.000 0.565 451 F N -1.236 117.950 119.950 -1.273 0.000 2.741 451 F HA 0.877 5.404 4.527 -0.000 0.000 0.313 451 F C -1.307 174.188 175.800 -0.508 0.000 1.153 451 F CA -1.512 55.875 58.000 -1.022 0.000 0.931 451 F CB 1.573 40.317 39.000 -0.428 0.000 1.335 451 F HN 0.839 nan 8.300 nan 0.000 0.460 452 L N 0.981 122.142 121.223 -0.102 0.000 2.409 452 L HA 0.819 5.159 4.340 0.000 0.000 0.262 452 L C -1.845 175.043 176.870 0.030 0.000 0.992 452 L CA -0.955 53.806 54.840 -0.130 0.000 0.817 452 L CB 2.422 44.469 42.059 -0.021 0.000 1.350 452 L HN 0.800 nan 8.230 nan 0.000 0.411 453 I N 2.253 122.781 120.570 -0.069 0.000 2.412 453 I HA 0.693 4.863 4.170 0.000 0.000 0.296 453 I C 0.148 175.962 176.117 -0.506 0.000 0.987 453 I CA -0.206 61.030 61.300 -0.107 0.000 1.180 453 I CB 2.065 40.133 38.000 0.112 0.000 1.340 453 I HN 0.857 nan 8.210 nan 0.000 0.455 454 T N 3.407 117.509 114.554 -0.752 0.000 2.637 454 T HA 0.257 4.607 4.350 0.000 0.000 0.303 454 T C -1.527 172.665 174.700 -0.847 0.000 1.288 454 T CA -0.624 60.973 62.100 -0.838 0.000 1.040 454 T CB 1.409 70.125 68.868 -0.254 0.000 1.644 454 T HN 0.463 nan 8.240 nan 0.000 0.480 455 E N 1.975 121.990 120.200 -0.308 0.000 2.259 455 E HA 0.222 4.572 4.350 0.000 0.000 0.281 455 E C 0.714 177.277 176.600 -0.062 0.000 1.027 455 E CA -0.354 55.973 56.400 -0.121 0.000 0.838 455 E CB 1.622 31.371 29.700 0.083 0.000 1.066 455 E HN 0.664 nan 8.360 nan 0.000 0.401 456 K N 2.526 122.892 120.400 -0.057 0.000 2.184 456 K HA -0.292 4.028 4.320 0.000 0.000 0.210 456 K C 1.693 178.327 176.600 0.057 0.000 1.048 456 K CA 2.046 58.342 56.287 0.016 0.000 0.931 456 K CB -0.315 32.229 32.500 0.073 0.000 0.718 456 K HN 0.670 nan 8.250 nan 0.000 0.465 457 G N 0.901 109.733 108.800 0.054 0.000 2.480 457 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 457 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 457 G C 1.458 176.400 174.900 0.070 0.000 1.200 457 G CA 1.119 46.255 45.100 0.060 0.000 0.782 457 G HN 0.273 nan 8.290 nan 0.000 0.554 458 L N 0.886 122.158 121.223 0.083 0.000 2.141 458 L HA 0.067 4.407 4.340 0.000 0.000 0.209 458 L C 3.186 180.174 176.870 0.197 0.000 1.094 458 L CA 0.780 55.680 54.840 0.101 0.000 0.763 458 L CB -0.679 41.489 42.059 0.182 0.000 0.908 458 L HN 0.333 nan 8.230 nan 0.000 0.437 459 G N 0.449 109.362 108.800 0.188 0.000 2.440 459 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 459 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 459 G C 1.584 176.617 174.900 0.221 0.000 1.154 459 G CA 0.628 45.863 45.100 0.225 0.000 0.767 459 G HN 0.268 nan 8.290 nan 0.000 0.552 460 L N -0.435 120.876 121.223 0.146 0.000 2.313 460 L HA 0.147 4.487 4.340 0.000 0.000 0.214 460 L C 2.633 179.576 176.870 0.121 0.000 1.119 460 L CA 0.795 55.713 54.840 0.129 0.000 0.809 460 L CB -0.136 41.995 42.059 0.121 0.000 0.933 460 L HN 0.156 nan 8.230 nan 0.000 0.449 461 K N 0.288 120.762 120.400 0.123 0.000 2.155 461 K HA -0.158 4.162 4.320 0.000 0.000 0.203 461 K C 1.920 178.605 176.600 0.142 0.000 1.052 461 K CA 1.131 57.471 56.287 0.088 0.000 0.948 461 K CB -0.126 32.395 32.500 0.035 0.000 0.728 461 K HN 0.085 nan 8.250 nan 0.000 0.448 462 F N 0.564 120.535 119.950 0.036 0.000 2.234 462 F HA 0.127 4.654 4.527 0.000 0.000 0.296 462 F C 1.789 177.655 175.800 0.110 0.000 1.089 462 F CA 0.870 58.922 58.000 0.087 0.000 1.343 462 F CB -0.670 38.486 39.000 0.261 0.000 1.040 462 F HN 0.046 nan 8.300 nan 0.000 0.498 463 A N 0.853 123.700 122.820 0.046 0.000 1.883 463 A HA -0.190 4.130 4.320 0.000 0.000 0.217 463 A C 2.054 179.601 177.584 -0.061 0.000 1.186 463 A CA 1.848 53.851 52.037 -0.057 0.000 0.624 463 A CB -0.918 18.107 19.000 0.041 0.000 0.822 463 A HN 0.492 nan 8.150 nan 0.000 0.444 464 N N -0.003 118.697 118.700 -0.001 0.000 2.097 464 N HA -0.078 4.662 4.740 0.000 0.000 0.184 464 N C 1.443 176.942 175.510 -0.018 0.000 1.082 464 N CA 1.143 54.194 53.050 0.001 0.000 0.909 464 N CB -0.785 37.715 38.487 0.023 0.000 1.051 464 N HN 0.382 nan 8.380 nan 0.000 0.449 465 K N 0.488 120.890 120.400 0.003 0.000 2.259 465 K HA -0.169 4.151 4.320 0.000 0.000 0.206 465 K C 1.913 178.512 176.600 -0.001 0.000 1.044 465 K CA 1.384 57.674 56.287 0.005 0.000 0.931 465 K CB -0.573 31.935 32.500 0.014 0.000 0.726 465 K HN 0.424 nan 8.250 nan 0.000 0.467 466 G N 1.401 110.176 108.800 -0.041 0.000 2.421 466 G HA2 -0.318 3.642 3.960 0.000 0.000 0.216 466 G HA3 -0.318 3.642 3.960 0.000 0.000 0.216 466 G C 1.379 176.213 174.900 -0.110 0.000 1.171 466 G CA 1.032 46.066 45.100 -0.111 0.000 0.775 466 G HN 0.170 nan 8.290 nan 0.000 0.543 467 M N 0.461 119.986 119.600 -0.125 0.000 2.471 467 M HA -0.251 4.229 4.480 0.000 0.000 0.260 467 M C 2.542 178.862 176.300 0.034 0.000 1.065 467 M CA 2.652 57.925 55.300 -0.045 0.000 1.075 467 M CB -0.682 31.905 32.600 -0.022 0.000 1.258 467 M HN 0.398 nan 8.290 nan 0.000 0.457 468 Q N -0.517 119.307 119.800 0.040 0.000 2.167 468 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 468 Q C 2.008 178.073 176.000 0.108 0.000 0.970 468 Q CA 1.674 57.523 55.803 0.077 0.000 0.855 468 Q CB -0.297 28.449 28.738 0.014 0.000 0.911 468 Q HN 0.723 nan 8.270 nan 0.000 0.438 469 I N 0.672 121.292 120.570 0.083 0.000 2.399 469 I HA -0.317 3.853 4.170 0.000 0.000 0.254 469 I C 1.990 178.204 176.117 0.161 0.000 1.146 469 I CA 0.946 62.313 61.300 0.111 0.000 1.412 469 I CB -0.145 37.906 38.000 0.086 0.000 1.076 469 I HN 0.332 nan 8.210 nan 0.000 0.432 470 L N -0.745 120.560 121.223 0.136 0.000 2.168 470 L HA -0.145 4.195 4.340 0.000 0.000 0.203 470 L C 2.702 179.633 176.870 0.103 0.000 1.078 470 L CA 0.664 55.577 54.840 0.123 0.000 0.780 470 L CB -0.748 41.368 42.059 0.096 0.000 0.939 470 L HN 0.322 nan 8.230 nan 0.000 0.451 471 H N 1.685 120.773 119.070 0.031 0.000 2.265 471 H HA -0.260 4.297 4.556 0.000 0.000 0.295 471 H C 1.789 177.124 175.328 0.011 0.000 1.084 471 H CA 2.431 58.489 56.048 0.016 0.000 1.261 471 H CB 0.019 29.790 29.762 0.014 0.000 1.360 471 H HN 0.545 nan 8.280 nan 0.000 0.487 472 E N 0.073 120.445 120.200 0.287 0.000 2.478 472 E HA 0.049 4.399 4.350 0.000 0.000 0.198 472 E C 2.057 178.706 176.600 0.081 0.000 1.046 472 E CA 0.624 57.138 56.400 0.190 0.000 0.870 472 E CB -0.077 29.713 29.700 0.151 0.000 0.818 472 E HN 0.442 nan 8.360 nan 0.000 0.527 473 A N 1.364 124.223 122.820 0.066 0.000 1.968 473 A HA 0.254 4.574 4.320 0.000 0.000 0.217 473 A C 2.094 179.626 177.584 -0.086 0.000 1.169 473 A CA 1.074 53.114 52.037 0.004 0.000 0.638 473 A CB -0.393 18.645 19.000 0.064 0.000 0.812 473 A HN 0.589 nan 8.150 nan 0.000 0.446 474 G N -2.137 106.604 108.800 -0.098 0.000 2.183 474 G HA2 -0.099 3.861 3.960 0.000 0.000 0.168 474 G HA3 -0.099 3.861 3.960 0.000 0.000 0.168 474 G C -0.044 174.730 174.900 -0.211 0.000 1.008 474 G CA 0.146 45.154 45.100 -0.153 0.000 0.677 474 G HN 0.237 nan 8.290 nan 0.000 0.498 475 K N 1.002 121.300 120.400 -0.171 0.000 2.954 475 K HA 0.351 4.671 4.320 0.000 0.000 0.171 475 K C -2.882 173.675 176.600 -0.072 0.000 1.079 475 K CA -1.689 54.498 56.287 -0.167 0.000 0.908 475 K CB 1.745 34.181 32.500 -0.107 0.000 1.142 475 K HN 0.160 nan 8.250 nan 0.000 0.613 476 P HA -0.071 nan 4.420 nan 0.000 0.261 476 P C -0.222 177.092 177.300 0.022 0.000 1.173 476 P CA 0.502 63.544 63.100 -0.096 0.000 0.760 476 P CB 0.553 32.143 31.700 -0.183 0.000 0.783 477 Q N 2.716 122.554 119.800 0.064 0.000 2.230 477 Q HA 0.249 4.589 4.340 0.000 0.000 0.248 477 Q C 0.210 176.260 176.000 0.084 0.000 0.915 477 Q CA -0.573 55.287 55.803 0.095 0.000 0.900 477 Q CB 1.021 29.816 28.738 0.094 0.000 1.229 477 Q HN 0.375 nan 8.270 nan 0.000 0.439 478 K N 1.508 121.961 120.400 0.088 0.000 2.518 478 K HA 0.007 4.327 4.320 0.000 0.000 0.276 478 K C 0.560 177.200 176.600 0.065 0.000 0.974 478 K CA 0.269 56.600 56.287 0.073 0.000 0.986 478 K CB 0.341 32.885 32.500 0.074 0.000 0.901 478 K HN 0.469 nan 8.250 nan 0.000 0.497 479 I N 1.240 121.844 120.570 0.056 0.000 3.855 479 I HA -0.055 4.115 4.170 0.000 0.000 0.327 479 I C 1.594 177.736 176.117 0.042 0.000 1.359 479 I CA 0.206 61.535 61.300 0.049 0.000 1.142 479 I CB 0.161 38.189 38.000 0.046 0.000 1.041 479 I HN 0.589 nan 8.210 nan 0.000 0.403 480 T N 1.151 115.732 114.554 0.044 0.000 3.361 480 T HA 0.036 4.386 4.350 0.000 0.000 0.251 480 T C 1.052 175.776 174.700 0.040 0.000 1.131 480 T CA 1.133 63.257 62.100 0.039 0.000 1.001 480 T CB -0.268 68.625 68.868 0.041 0.000 1.003 480 T HN 0.720 nan 8.240 nan 0.000 0.558 481 E N -2.353 117.872 120.200 0.041 0.000 2.145 481 E HA 0.169 4.519 4.350 0.000 0.000 0.199 481 E C 1.520 178.142 176.600 0.038 0.000 1.006 481 E CA -0.002 56.423 56.400 0.041 0.000 1.418 481 E CB -0.995 28.733 29.700 0.047 0.000 3.464 481 E HN 0.315 nan 8.360 nan 0.000 1.000 482 G N 3.528 112.352 108.800 0.040 0.000 2.596 482 G HA2 -0.530 3.430 3.960 0.000 0.000 0.421 482 G HA3 -0.530 3.430 3.960 0.000 0.000 0.421 482 G C 0.934 175.851 174.900 0.028 0.000 1.364 482 G CA 3.012 48.133 45.100 0.036 0.000 0.954 482 G HN 0.658 nan 8.290 nan 0.000 0.524 483 E N -0.885 119.328 120.200 0.022 0.000 3.432 483 E HA -0.428 3.922 4.350 0.000 0.000 0.197 483 E C 0.876 177.483 176.600 0.011 0.000 1.070 483 E CA 2.170 58.579 56.400 0.016 0.000 1.936 483 E CB -0.944 28.768 29.700 0.020 0.000 1.801 483 E HN 1.115 nan 8.360 nan 0.000 0.324 484 K N 1.029 121.439 120.400 0.016 0.000 2.565 484 K HA 0.506 4.826 4.320 0.000 0.000 0.249 484 K C -0.481 176.124 176.600 0.008 0.000 0.958 484 K CA -0.741 55.549 56.287 0.006 0.000 0.806 484 K CB 1.619 34.132 32.500 0.022 0.000 1.194 484 K HN 0.072 nan 8.250 nan 0.000 0.434 485 M N 2.075 121.660 119.600 -0.025 0.000 2.189 485 M HA -0.076 4.404 4.480 0.000 0.000 0.319 485 M C 0.568 176.887 176.300 0.031 0.000 0.991 485 M CA 0.686 55.981 55.300 -0.008 0.000 1.000 485 M CB 0.107 32.653 32.600 -0.090 0.000 1.542 485 M HN 0.600 nan 8.290 nan 0.000 0.442 486 K N 2.125 122.560 120.400 0.058 0.000 2.491 486 K HA 0.122 4.442 4.320 0.000 0.000 0.279 486 K C -1.471 175.154 176.600 0.042 0.000 1.026 486 K CA 0.087 56.407 56.287 0.055 0.000 1.070 486 K CB 0.311 32.844 32.500 0.056 0.000 0.887 486 K HN 0.482 nan 8.250 nan 0.000 0.481 487 V N 4.018 123.942 119.914 0.016 0.000 2.376 487 V HA 0.383 4.503 4.120 0.000 0.000 0.287 487 V C -0.343 175.643 176.094 -0.180 0.000 1.015 487 V CA -0.932 61.310 62.300 -0.096 0.000 0.834 487 V CB 1.200 32.944 31.823 -0.133 0.000 1.001 487 V HN 0.874 nan 8.190 nan 0.000 0.428 488 A N 3.726 126.435 122.820 -0.185 0.000 2.276 488 A HA 0.750 5.070 4.320 0.000 0.000 0.316 488 A C -0.226 177.280 177.584 -0.130 0.000 1.229 488 A CA -0.243 51.730 52.037 -0.108 0.000 0.851 488 A CB 0.530 19.454 19.000 -0.127 0.000 1.165 488 A HN 0.773 nan 8.150 nan 0.000 0.513 489 Y N 1.759 122.145 120.300 0.143 0.000 2.353 489 Y HA 0.161 4.711 4.550 0.000 0.000 0.294 489 Y C 1.227 177.319 175.900 0.320 0.000 1.135 489 Y CA 0.506 58.752 58.100 0.243 0.000 1.176 489 Y CB -0.074 38.478 38.460 0.153 0.000 1.124 489 Y HN 0.557 nan 8.280 nan 0.000 0.537 490 R N 0.935 121.625 120.500 0.317 0.000 2.389 490 R HA 0.058 4.398 4.340 0.000 0.000 0.295 490 R C 0.755 177.029 176.300 -0.043 0.000 1.075 490 R CA -0.198 56.017 56.100 0.191 0.000 1.005 490 R CB 0.187 30.551 30.300 0.107 0.000 0.987 490 R HN 0.228 nan 8.270 nan 0.000 0.452 491 F N 2.887 122.610 119.950 -0.378 0.000 2.154 491 F HA -0.284 4.243 4.527 0.000 0.000 0.301 491 F C 1.713 177.132 175.800 -0.636 0.000 1.087 491 F CA 1.666 59.089 58.000 -0.963 0.000 1.274 491 F CB 0.316 38.648 39.000 -1.112 0.000 1.009 491 F HN 0.551 nan 8.300 nan 0.000 0.485 492 E N 0.344 120.336 120.200 -0.347 0.000 2.118 492 E HA -0.228 4.122 4.350 0.000 0.000 0.195 492 E C 1.593 177.923 176.600 -0.449 0.000 0.992 492 E CA 1.516 57.679 56.400 -0.395 0.000 0.804 492 E CB -0.819 28.784 29.700 -0.161 0.000 0.741 492 E HN 0.502 nan 8.360 nan 0.000 0.458 493 D N 0.365 120.570 120.400 -0.325 0.000 2.403 493 D HA -0.042 4.598 4.640 0.000 0.000 0.227 493 D C 0.318 176.400 176.300 -0.363 0.000 0.995 493 D CA 0.297 54.141 54.000 -0.261 0.000 0.928 493 D CB -0.252 40.473 40.800 -0.126 0.000 0.887 493 D HN 0.217 nan 8.370 nan 0.000 0.529 494 I N 1.979 122.188 120.570 -0.601 0.000 2.406 494 I HA -0.005 4.165 4.170 0.000 0.000 0.293 494 I C 0.732 176.538 176.117 -0.518 0.000 1.101 494 I CA 0.116 61.004 61.300 -0.685 0.000 1.334 494 I CB 0.231 37.589 38.000 -1.070 0.000 1.421 494 I HN -0.166 nan 8.210 nan 0.000 0.513 495 E N 6.121 126.136 120.200 -0.309 0.000 2.313 495 E HA 0.469 4.819 4.350 0.000 0.000 0.272 495 E C -1.104 175.523 176.600 0.045 0.000 1.038 495 E CA -0.428 55.904 56.400 -0.113 0.000 0.863 495 E CB 2.252 31.913 29.700 -0.065 0.000 1.060 495 E HN 0.331 nan 8.360 nan 0.000 0.402 496 F N 1.405 121.365 119.950 0.017 0.000 2.651 496 F HA 0.108 4.635 4.527 0.000 0.000 0.327 496 F C -0.640 175.229 175.800 0.114 0.000 1.133 496 F CA -1.230 56.823 58.000 0.088 0.000 1.076 496 F CB 0.395 39.483 39.000 0.146 0.000 1.315 496 F HN 0.637 nan 8.300 nan 0.000 0.499 497 c N 4.861 123.189 118.600 -0.454 0.000 3.886 497 c HA -0.134 4.436 4.570 0.000 0.000 0.295 497 c C 1.375 175.372 174.090 -0.155 0.000 1.411 497 c CA 1.756 57.798 56.329 -0.477 0.000 2.059 497 c CB -2.766 39.158 42.510 -0.977 0.000 1.329 497 c HN 1.494 nan 8.230 nan 0.000 0.670 498 S N -1.365 114.275 115.700 -0.100 0.000 3.171 498 S HA -0.154 4.316 4.470 0.000 0.000 0.279 498 S C -0.085 174.313 174.600 -0.337 0.000 1.294 498 S CA 1.532 59.623 58.200 -0.182 0.000 1.077 498 S CB -1.007 62.050 63.200 -0.239 0.000 1.298 498 S HN 0.933 nan 8.310 nan 0.000 0.666 499 H N -0.626 118.465 119.070 0.035 0.000 2.961 499 H HA 0.590 5.146 4.556 0.000 0.000 0.371 499 H C -0.151 175.314 175.328 0.229 0.000 1.190 499 H CA -0.282 55.859 56.048 0.154 0.000 1.138 499 H CB 2.055 31.951 29.762 0.223 0.000 1.816 499 H HN 0.192 nan 8.280 nan 0.000 0.551 500 T N 1.906 116.540 114.554 0.132 0.000 2.887 500 T HA 0.379 4.729 4.350 0.000 0.000 0.288 500 T C -2.674 171.610 174.700 -0.692 0.000 1.021 500 T CA -2.047 59.857 62.100 -0.326 0.000 1.000 500 T CB 1.538 70.230 68.868 -0.292 0.000 1.034 500 T HN 0.239 nan 8.240 nan 0.000 0.467 501 P HA 0.365 nan 4.420 nan 0.000 0.272 501 P C -1.296 175.711 177.300 -0.488 0.000 1.230 501 P CA -0.394 62.064 63.100 -1.070 0.000 0.788 501 P CB 0.580 31.605 31.700 -1.124 0.000 0.949 502 V N 3.165 122.878 119.914 -0.335 0.000 2.638 502 V HA 0.365 4.485 4.120 0.000 0.000 0.306 502 V C -2.422 173.523 176.094 -0.249 0.000 1.052 502 V CA -2.147 59.933 62.300 -0.367 0.000 0.885 502 V CB 2.046 33.428 31.823 -0.736 0.000 0.999 502 V HN 0.453 nan 8.190 nan 0.000 0.424 503 P HA 0.304 nan 4.420 nan 0.000 0.271 503 P C -1.006 176.165 177.300 -0.214 0.000 1.216 503 P CA -0.050 62.841 63.100 -0.348 0.000 0.776 503 P CB 0.765 32.345 31.700 -0.199 0.000 0.881 504 V N 4.318 124.099 119.914 -0.221 0.000 2.568 504 V HA 0.256 4.376 4.120 0.000 0.000 0.276 504 V C 0.071 175.972 176.094 -0.321 0.000 1.002 504 V CA -0.557 61.597 62.300 -0.243 0.000 0.879 504 V CB 1.192 32.875 31.823 -0.233 0.000 1.040 504 V HN 0.440 nan 8.190 nan 0.000 0.457 505 R N 2.911 123.256 120.500 -0.257 0.000 2.389 505 R HA 0.374 4.714 4.340 0.000 0.000 0.295 505 R C -0.822 175.306 176.300 -0.287 0.000 1.075 505 R CA 0.044 56.054 56.100 -0.150 0.000 1.005 505 R CB 0.876 31.141 30.300 -0.058 0.000 0.987 505 R HN 0.608 nan 8.270 nan 0.000 0.452 506 W N 0.551 121.873 121.300 0.037 0.000 2.390 506 W HA 0.161 4.821 4.660 -0.000 0.000 0.362 506 W C 1.709 178.249 176.519 0.035 0.000 1.206 506 W CA -0.412 56.959 57.345 0.043 0.000 1.355 506 W CB 0.593 30.081 29.460 0.046 0.000 1.278 506 W HN 0.667 nan 8.180 nan 0.000 0.653 507 S N 0.057 115.927 115.700 0.283 0.000 2.372 507 S HA -0.311 4.159 4.470 0.000 0.000 0.227 507 S C 0.863 175.548 174.600 0.143 0.000 1.044 507 S CA 1.859 60.157 58.200 0.164 0.000 1.050 507 S CB -1.023 62.266 63.200 0.148 0.000 0.901 507 S HN 0.607 nan 8.310 nan 0.000 0.447 508 D N 1.595 122.095 120.400 0.166 0.000 2.826 508 D HA 0.100 4.740 4.640 0.000 0.000 0.247 508 D C 0.362 176.735 176.300 0.123 0.000 1.238 508 D CA -0.191 53.878 54.000 0.115 0.000 0.894 508 D CB -1.566 39.287 40.800 0.088 0.000 1.100 508 D HN 0.247 nan 8.370 nan 0.000 0.453 509 N N -0.024 118.750 118.700 0.122 0.000 2.537 509 N HA -0.257 4.483 4.740 0.000 0.000 0.242 509 N C 0.254 175.835 175.510 0.119 0.000 1.219 509 N CA 1.407 54.520 53.050 0.105 0.000 0.747 509 N CB -0.637 37.891 38.487 0.068 0.000 1.127 509 N HN 0.729 nan 8.380 nan 0.000 0.565 510 T N -4.035 110.618 114.554 0.165 0.000 3.449 510 T HA 0.466 4.816 4.350 0.000 0.000 0.387 510 T C 0.622 175.449 174.700 0.212 0.000 1.222 510 T CA -0.254 61.942 62.100 0.161 0.000 1.008 510 T CB 0.782 69.736 68.868 0.144 0.000 1.688 510 T HN 0.042 nan 8.240 nan 0.000 0.542 511 S N -1.217 114.629 115.700 0.243 0.000 2.588 511 S HA 0.719 5.189 4.470 0.000 0.000 0.269 511 S C -0.958 173.822 174.600 0.301 0.000 1.157 511 S CA -0.765 57.577 58.200 0.237 0.000 0.824 511 S CB 1.837 65.108 63.200 0.118 0.000 1.126 511 S HN 1.036 nan 8.310 nan 0.000 0.464 512 S N -0.083 115.770 115.700 0.254 0.000 2.643 512 S HA 0.722 5.192 4.470 0.000 0.000 0.270 512 S C -2.407 172.242 174.600 0.081 0.000 1.166 512 S CA -0.563 57.828 58.200 0.319 0.000 0.815 512 S CB 1.052 64.636 63.200 0.639 0.000 1.139 512 S HN 0.744 nan 8.310 nan 0.000 0.472 513 H N 0.416 119.614 119.070 0.214 0.000 2.782 513 H HA 0.648 5.204 4.556 0.000 0.000 0.347 513 H C -0.552 174.888 175.328 0.188 0.000 1.038 513 H CA -0.351 55.798 56.048 0.169 0.000 1.255 513 H CB 1.595 31.493 29.762 0.227 0.000 1.623 513 H HN 0.505 nan 8.280 nan 0.000 0.525 514 M N 1.100 120.808 119.600 0.179 0.000 2.777 514 M HA 0.652 5.132 4.480 0.000 0.000 0.307 514 M C -0.219 176.138 176.300 0.095 0.000 1.228 514 M CA -1.259 54.135 55.300 0.156 0.000 0.871 514 M CB 1.936 34.640 32.600 0.174 0.000 1.721 514 M HN 0.674 nan 8.290 nan 0.000 0.487 515 A N 0.937 123.825 122.820 0.114 0.000 2.404 515 A HA 0.611 4.931 4.320 0.000 0.000 0.273 515 A C 0.192 177.842 177.584 0.109 0.000 1.144 515 A CA -0.202 51.934 52.037 0.166 0.000 0.806 515 A CB -0.565 18.322 19.000 -0.189 0.000 1.080 515 A HN 0.883 nan 8.150 nan 0.000 0.509 516 G N 0.997 109.832 108.800 0.058 0.000 2.521 516 G HA2 0.698 4.658 3.960 0.000 0.000 0.323 516 G HA3 0.698 4.658 3.960 0.000 0.000 0.323 516 G C -0.282 174.826 174.900 0.346 0.000 1.211 516 G CA -0.779 44.256 45.100 -0.108 0.000 0.979 516 G HN 0.995 nan 8.290 nan 0.000 0.490 517 R N -0.347 120.325 120.500 0.287 0.000 3.329 517 R HA 0.058 4.398 4.340 0.000 0.000 0.251 517 R C -1.770 174.590 176.300 0.099 0.000 1.023 517 R CA -0.702 55.474 56.100 0.126 0.000 1.009 517 R CB 0.713 31.058 30.300 0.075 0.000 1.250 517 R HN 0.607 nan 8.270 nan 0.000 0.518 518 D N 2.243 122.642 120.400 -0.001 0.000 2.658 518 D HA -0.043 4.597 4.640 0.000 0.000 0.230 518 D C 0.869 177.126 176.300 -0.071 0.000 1.118 518 D CA 0.968 54.948 54.000 -0.033 0.000 0.848 518 D CB 0.995 41.756 40.800 -0.064 0.000 1.160 518 D HN 0.413 nan 8.370 nan 0.000 0.497 519 T N 2.140 116.633 114.554 -0.102 0.000 2.635 519 T HA -0.280 4.070 4.350 0.000 0.000 0.267 519 T C 2.092 176.666 174.700 -0.210 0.000 1.040 519 T CA 1.538 63.521 62.100 -0.196 0.000 1.156 519 T CB -0.311 68.388 68.868 -0.282 0.000 0.863 519 T HN 0.576 nan 8.240 nan 0.000 0.430 520 A N 0.911 123.602 122.820 -0.215 0.000 1.915 520 A HA -0.171 4.149 4.320 0.000 0.000 0.220 520 A C 2.607 180.113 177.584 -0.130 0.000 1.198 520 A CA 2.115 54.040 52.037 -0.186 0.000 0.647 520 A CB -1.259 17.643 19.000 -0.164 0.000 0.825 520 A HN 0.385 nan 8.150 nan 0.000 0.456 521 V N -0.027 119.824 119.914 -0.106 0.000 2.358 521 V HA -0.249 3.871 4.120 0.000 0.000 0.246 521 V C 2.423 178.485 176.094 -0.053 0.000 1.047 521 V CA 1.971 64.230 62.300 -0.069 0.000 1.035 521 V CB -0.647 31.139 31.823 -0.061 0.000 0.658 521 V HN 0.591 nan 8.190 nan 0.000 0.452 522 I N -0.528 119.978 120.570 -0.106 0.000 2.179 522 I HA -0.257 3.913 4.170 0.000 0.000 0.242 522 I C 2.384 178.465 176.117 -0.060 0.000 1.088 522 I CA 1.575 62.819 61.300 -0.093 0.000 1.357 522 I CB -0.423 37.348 38.000 -0.381 0.000 1.051 522 I HN 0.235 nan 8.210 nan 0.000 0.409 523 L N 0.610 121.752 121.223 -0.135 0.000 2.042 523 L HA -0.252 4.088 4.340 0.000 0.000 0.210 523 L C 2.886 179.693 176.870 -0.106 0.000 1.076 523 L CA 2.013 56.767 54.840 -0.143 0.000 0.749 523 L CB -0.668 41.294 42.059 -0.161 0.000 0.893 523 L HN 0.426 nan 8.230 nan 0.000 0.432 524 S N -0.576 115.082 115.700 -0.071 0.000 2.345 524 S HA -0.233 4.237 4.470 0.000 0.000 0.220 524 S C 1.963 176.560 174.600 -0.005 0.000 1.031 524 S CA 0.893 59.074 58.200 -0.032 0.000 0.996 524 S CB -0.406 62.775 63.200 -0.032 0.000 0.882 524 S HN 0.250 nan 8.310 nan 0.000 0.445 525 K N 0.560 120.978 120.400 0.029 0.000 2.218 525 K HA -0.037 4.283 4.320 0.000 0.000 0.205 525 K C 2.188 178.835 176.600 0.077 0.000 1.046 525 K CA 1.631 57.984 56.287 0.111 0.000 0.933 525 K CB -0.251 32.380 32.500 0.218 0.000 0.728 525 K HN 0.532 nan 8.250 nan 0.000 0.454 526 M N -1.396 118.127 119.600 -0.129 0.000 2.476 526 M HA 0.037 4.517 4.480 0.000 0.000 0.262 526 M C 1.563 177.721 176.300 -0.236 0.000 1.111 526 M CA 0.811 55.814 55.300 -0.496 0.000 1.127 526 M CB 0.381 32.420 32.600 -0.935 0.000 1.376 526 M HN 0.119 nan 8.290 nan 0.000 0.465 527 A N -0.162 122.603 122.820 -0.091 0.000 1.973 527 A HA 0.143 4.463 4.320 0.000 0.000 0.210 527 A C 1.189 178.851 177.584 0.131 0.000 1.200 527 A CA 0.763 52.813 52.037 0.021 0.000 0.707 527 A CB -0.655 18.366 19.000 0.035 0.000 0.862 527 A HN 0.526 nan 8.150 nan 0.000 0.461 528 T N -1.556 113.048 114.554 0.084 0.000 2.868 528 T HA 0.497 4.847 4.350 0.000 0.000 0.292 528 T C 0.426 175.134 174.700 0.012 0.000 1.028 528 T CA -0.435 61.677 62.100 0.019 0.000 1.059 528 T CB 0.802 69.647 68.868 -0.038 0.000 0.991 528 T HN 0.556 nan 8.240 nan 0.000 0.531 534 G N 3.478 112.222 108.800 -0.093 0.000 2.413 534 G HA2 -0.477 3.483 3.960 0.000 0.000 0.259 534 G HA3 -0.477 3.483 3.960 0.000 0.000 0.259 534 G C 0.418 175.176 174.900 -0.236 0.000 1.003 534 G CA 1.436 46.467 45.100 -0.115 0.000 0.629 534 G HN 1.780 nan 8.290 nan 0.000 0.548 535 E N 0.027 120.091 120.200 -0.228 0.000 2.116 535 E HA -0.409 3.941 4.350 0.000 0.000 0.209 535 E C 1.098 177.397 176.600 -0.502 0.000 1.364 535 E CA 2.104 58.330 56.400 -0.290 0.000 0.708 535 E CB -0.961 28.587 29.700 -0.253 0.000 1.090 535 E HN 1.058 nan 8.360 nan 0.000 0.340 536 R N -2.172 118.174 120.500 -0.256 0.000 1.190 536 R HA -0.207 4.133 4.340 0.000 0.000 0.010 536 R C 1.579 177.801 176.300 -0.129 0.000 0.961 536 R CA 2.928 58.930 56.100 -0.164 0.000 1.986 536 R CB -2.385 27.860 30.300 -0.091 0.000 0.118 536 R HN 1.340 nan 8.270 nan 0.000 0.732 537 G N 0.443 109.179 108.800 -0.106 0.000 2.131 537 G HA2 -0.259 3.701 3.960 0.000 0.000 0.223 537 G HA3 -0.259 3.701 3.960 0.000 0.000 0.223 537 G C 0.134 175.142 174.900 0.180 0.000 0.990 537 G CA 1.127 46.318 45.100 0.152 0.000 0.671 537 G HN 0.928 nan 8.290 nan 0.000 0.521 538 T N -1.713 112.942 114.554 0.168 0.000 2.849 538 T HA 0.539 4.889 4.350 0.000 0.000 0.284 538 T C 1.539 176.321 174.700 0.135 0.000 1.004 538 T CA 0.464 62.634 62.100 0.116 0.000 1.021 538 T CB 1.494 70.402 68.868 0.066 0.000 1.013 538 T HN 0.090 nan 8.240 nan 0.000 0.527 539 T N 1.285 115.883 114.554 0.073 0.000 2.897 539 T HA -0.083 4.267 4.350 0.000 0.000 0.271 539 T C 2.237 176.977 174.700 0.066 0.000 1.084 539 T CA 1.236 63.369 62.100 0.055 0.000 1.123 539 T CB -0.622 68.254 68.868 0.014 0.000 0.865 539 T HN 0.772 nan 8.240 nan 0.000 0.496 540 A N 0.139 122.999 122.820 0.067 0.000 1.969 540 A HA -0.048 4.272 4.320 0.000 0.000 0.218 540 A C 2.028 179.665 177.584 0.089 0.000 1.169 540 A CA 1.157 53.224 52.037 0.050 0.000 0.635 540 A CB -0.711 18.295 19.000 0.010 0.000 0.810 540 A HN 0.599 nan 8.150 nan 0.000 0.445 541 Y N 0.503 120.812 120.300 0.015 0.000 2.286 541 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 541 Y C 2.141 178.101 175.900 0.101 0.000 1.124 541 Y CA 1.673 59.803 58.100 0.051 0.000 1.178 541 Y CB -0.173 38.317 38.460 0.050 0.000 1.010 541 Y HN 0.411 nan 8.280 nan 0.000 0.536 542 E N 0.152 120.332 120.200 -0.033 0.000 2.153 542 E HA -0.200 4.150 4.350 0.000 0.000 0.194 542 E C 1.987 178.561 176.600 -0.043 0.000 0.988 542 E CA 1.145 57.491 56.400 -0.090 0.000 0.811 542 E CB -0.011 29.704 29.700 0.026 0.000 0.746 542 E HN 0.514 nan 8.360 nan 0.000 0.466 543 K N 0.328 120.750 120.400 0.036 0.000 2.062 543 K HA -0.038 4.282 4.320 0.000 0.000 0.205 543 K C 2.129 178.870 176.600 0.234 0.000 1.051 543 K CA 0.913 57.283 56.287 0.138 0.000 0.941 543 K CB -0.041 32.559 32.500 0.166 0.000 0.719 543 K HN -0.001 nan 8.250 nan 0.000 0.440 544 A N 0.933 123.846 122.820 0.155 0.000 2.070 544 A HA -0.092 4.228 4.320 0.000 0.000 0.220 544 A C 2.215 179.963 177.584 0.274 0.000 1.159 544 A CA 1.175 53.368 52.037 0.259 0.000 0.656 544 A CB -0.387 18.717 19.000 0.175 0.000 0.800 544 A HN 0.054 nan 8.150 nan 0.000 0.453 545 V N -0.422 119.521 119.914 0.048 0.000 2.273 545 V HA -0.130 3.990 4.120 0.000 0.000 0.242 545 V C 3.029 179.284 176.094 0.268 0.000 1.035 545 V CA 1.585 63.943 62.300 0.096 0.000 1.013 545 V CB -1.420 30.272 31.823 -0.218 0.000 0.652 545 V HN 0.571 nan 8.190 nan 0.000 0.452 546 A N 0.308 123.207 122.820 0.131 0.000 1.896 546 A HA -0.339 3.981 4.320 0.000 0.000 0.220 546 A C 2.140 179.893 177.584 0.282 0.000 1.206 546 A CA 2.645 54.771 52.037 0.149 0.000 0.647 546 A CB -0.974 18.087 19.000 0.101 0.000 0.828 546 A HN 0.547 nan 8.150 nan 0.000 0.455 547 F N 1.445 121.523 119.950 0.214 0.000 2.025 547 F HA -0.214 4.313 4.527 0.000 0.000 0.297 547 F C 2.584 178.550 175.800 0.277 0.000 1.132 547 F CA 2.115 60.251 58.000 0.226 0.000 1.191 547 F CB -0.882 38.335 39.000 0.360 0.000 0.963 547 F HN 0.208 nan 8.300 nan 0.000 0.481 548 S N 0.270 116.062 115.700 0.153 0.000 2.380 548 S HA -0.253 4.217 4.470 0.000 0.000 0.229 548 S C 1.870 176.485 174.600 0.025 0.000 1.043 548 S CA 1.850 60.104 58.200 0.089 0.000 1.038 548 S CB -0.883 62.536 63.200 0.365 0.000 0.872 548 S HN 0.406 nan 8.310 nan 0.000 0.456 549 F N 0.987 120.968 119.950 0.052 0.000 2.325 549 F HA 0.129 4.656 4.527 0.000 0.000 0.299 549 F C 1.974 177.817 175.800 0.071 0.000 1.090 549 F CA 0.223 58.305 58.000 0.136 0.000 1.392 549 F CB -0.378 38.734 39.000 0.187 0.000 1.053 549 F HN 0.145 nan 8.300 nan 0.000 0.521 550 L N -0.471 120.828 121.223 0.126 0.000 2.056 550 L HA -0.229 4.111 4.340 0.000 0.000 0.207 550 L C 2.249 179.162 176.870 0.071 0.000 1.078 550 L CA 1.269 56.164 54.840 0.091 0.000 0.749 550 L CB -0.470 41.630 42.059 0.067 0.000 0.901 550 L HN 0.157 nan 8.230 nan 0.000 0.433 551 L N -1.137 119.974 121.223 -0.186 0.000 2.012 551 L HA -0.300 4.040 4.340 0.000 0.000 0.210 551 L C 2.585 179.396 176.870 -0.098 0.000 1.073 551 L CA 1.544 56.193 54.840 -0.318 0.000 0.748 551 L CB -0.538 41.201 42.059 -0.532 0.000 0.891 551 L HN 0.318 nan 8.230 nan 0.000 0.431 552 M N -1.879 117.629 119.600 -0.153 0.000 2.319 552 M HA -0.110 4.370 4.480 0.000 0.000 0.265 552 M C 0.635 176.679 176.300 -0.427 0.000 1.068 552 M CA 1.702 56.763 55.300 -0.398 0.000 1.118 552 M CB 0.230 32.310 32.600 -0.868 0.000 1.395 552 M HN 0.193 nan 8.290 nan 0.000 0.435 553 Y N -2.109 118.285 120.300 0.156 0.000 2.768 553 Y HA 0.171 4.721 4.550 0.000 0.000 0.249 553 Y C 1.840 177.517 175.900 -0.371 0.000 1.146 553 Y CA -0.392 57.665 58.100 -0.073 0.000 1.171 553 Y CB -0.188 38.165 38.460 -0.178 0.000 1.249 553 Y HN 0.149 nan 8.280 nan 0.000 0.567 554 S N 0.132 115.889 115.700 0.096 0.000 2.462 554 S HA -0.210 4.260 4.470 0.000 0.000 0.243 554 S C 1.573 176.167 174.600 -0.010 0.000 1.003 554 S CA 1.198 59.432 58.200 0.057 0.000 0.970 554 S CB -0.773 62.561 63.200 0.222 0.000 0.762 554 S HN 0.775 nan 8.310 nan 0.000 0.510 555 W N 1.944 123.320 121.300 0.127 0.000 2.525 555 W HA 0.168 4.828 4.660 0.000 0.000 0.259 555 W C 0.373 176.924 176.519 0.053 0.000 1.253 555 W CA 0.208 57.588 57.345 0.059 0.000 1.262 555 W CB -0.979 28.530 29.460 0.082 0.000 1.122 555 W HN 0.359 nan 8.180 nan 0.000 0.607 556 N N 2.226 120.416 118.700 -0.850 0.000 2.457 556 N HA 0.153 4.893 4.740 0.000 0.000 0.250 556 N C -1.914 173.392 175.510 -0.341 0.000 0.982 556 N CA -1.591 50.986 53.050 -0.789 0.000 0.941 556 N CB 1.772 39.472 38.487 -1.311 0.000 1.120 556 N HN -0.394 nan 8.380 nan 0.000 0.505 557 P HA -0.249 nan 4.420 nan 0.000 0.209 557 P C 0.116 177.365 177.300 -0.084 0.000 1.167 557 P CA 0.838 63.891 63.100 -0.080 0.000 0.941 557 P CB 0.154 31.843 31.700 -0.018 0.000 0.787 558 L N -0.019 121.169 121.223 -0.059 0.000 2.477 558 L HA 0.019 4.359 4.340 0.000 0.000 0.272 558 L C 0.848 177.642 176.870 -0.126 0.000 1.157 558 L CA 0.743 55.559 54.840 -0.040 0.000 0.889 558 L CB -0.154 41.928 42.059 0.039 0.000 1.158 558 L HN 0.085 nan 8.230 nan 0.000 0.473 559 V N 3.685 123.535 119.914 -0.107 0.000 0.439 559 V HA -0.272 3.848 4.120 0.000 0.000 0.092 559 V C 2.090 178.137 176.094 -0.078 0.000 2.564 559 V CA 0.998 63.228 62.300 -0.117 0.000 3.724 559 V CB -1.254 30.454 31.823 -0.192 0.000 0.995 559 V HN 0.882 nan 8.190 nan 0.000 1.046 560 R N 0.667 121.107 120.500 -0.099 0.000 2.091 560 R HA -0.136 4.204 4.340 0.000 0.000 0.238 560 R C 2.345 178.607 176.300 -0.063 0.000 1.136 560 R CA 2.386 58.444 56.100 -0.071 0.000 0.959 560 R CB -0.138 30.110 30.300 -0.087 0.000 0.856 560 R HN 0.674 nan 8.270 nan 0.000 0.437 561 R N -0.122 120.340 120.500 -0.064 0.000 2.075 561 R HA -0.099 4.241 4.340 0.000 0.000 0.232 561 R C 2.372 178.638 176.300 -0.055 0.000 1.126 561 R CA 1.338 57.404 56.100 -0.058 0.000 0.963 561 R CB -0.547 29.724 30.300 -0.047 0.000 0.858 561 R HN 0.218 nan 8.270 nan 0.000 0.435 562 I N 1.025 121.563 120.570 -0.054 0.000 2.163 562 I HA -0.344 3.826 4.170 0.000 0.000 0.243 562 I C 2.583 178.672 176.117 -0.047 0.000 1.085 562 I CA 1.478 62.745 61.300 -0.055 0.000 1.347 562 I CB -0.403 37.556 38.000 -0.069 0.000 1.044 562 I HN 0.181 nan 8.210 nan 0.000 0.408 563 C N 0.023 119.303 119.300 -0.033 0.000 2.413 563 C HA -0.151 4.309 4.460 0.000 0.000 0.276 563 C C 2.729 177.712 174.990 -0.012 0.000 1.236 563 C CA 0.608 59.626 59.018 -0.001 0.000 1.735 563 C CB -1.178 26.588 27.740 0.044 0.000 2.031 563 C HN 0.457 nan 8.230 nan 0.000 0.474 564 L N 0.200 121.397 121.223 -0.043 0.000 2.131 564 L HA -0.142 4.198 4.340 0.000 0.000 0.210 564 L C 2.520 179.348 176.870 -0.070 0.000 1.092 564 L CA 1.207 56.003 54.840 -0.074 0.000 0.759 564 L CB -0.543 41.456 42.059 -0.101 0.000 0.903 564 L HN 0.413 nan 8.230 nan 0.000 0.435 565 L N -1.169 120.017 121.223 -0.062 0.000 2.056 565 L HA -0.167 4.173 4.340 0.000 0.000 0.207 565 L C 2.500 179.342 176.870 -0.048 0.000 1.078 565 L CA 0.755 55.556 54.840 -0.065 0.000 0.749 565 L CB -0.475 41.546 42.059 -0.062 0.000 0.901 565 L HN 0.056 nan 8.230 nan 0.000 0.433 566 V N 0.209 120.106 119.914 -0.029 0.000 2.427 566 V HA -0.254 3.866 4.120 0.000 0.000 0.248 566 V C 2.292 178.392 176.094 0.011 0.000 1.051 566 V CA 1.421 63.716 62.300 -0.009 0.000 1.048 566 V CB -0.363 31.460 31.823 0.000 0.000 0.666 566 V HN 0.369 nan 8.190 nan 0.000 0.456 567 L N -0.128 121.102 121.223 0.011 0.000 2.456 567 L HA -0.082 4.258 4.340 0.000 0.000 0.224 567 L C 2.321 179.192 176.870 0.002 0.000 1.148 567 L CA 0.876 55.728 54.840 0.020 0.000 0.825 567 L CB -0.477 41.567 42.059 -0.025 0.000 0.937 567 L HN 0.282 nan 8.230 nan 0.000 0.450 568 S N -1.635 114.052 115.700 -0.022 0.000 2.446 568 S HA -0.045 4.425 4.470 0.000 0.000 0.225 568 S C 0.859 175.452 174.600 -0.013 0.000 1.016 568 S CA 0.160 58.345 58.200 -0.026 0.000 0.943 568 S CB -0.050 63.105 63.200 -0.076 0.000 0.786 568 S HN 0.298 nan 8.310 nan 0.000 0.508 569 Q N 1.743 121.537 119.800 -0.011 0.000 2.361 569 Q HA 0.137 4.477 4.340 0.000 0.000 0.276 569 Q C -0.133 175.877 176.000 0.016 0.000 1.022 569 Q CA 0.494 56.292 55.803 -0.008 0.000 0.898 569 Q CB -0.111 28.621 28.738 -0.009 0.000 1.246 569 Q HN 0.259 nan 8.270 nan 0.000 0.410 570 Q N 2.485 122.292 119.800 0.010 0.000 2.413 570 Q HA -0.245 4.095 4.340 0.000 0.000 0.364 570 Q C -1.685 174.343 176.000 0.047 0.000 1.359 570 Q CA 0.204 56.021 55.803 0.023 0.000 1.097 570 Q CB -0.832 27.916 28.738 0.016 0.000 1.286 570 Q HN 0.557 nan 8.270 nan 0.000 0.358 571 P HA -0.196 nan 4.420 nan 0.000 0.221 571 P C 0.596 177.945 177.300 0.081 0.000 1.141 571 P CA 1.294 64.444 63.100 0.083 0.000 0.794 571 P CB 0.223 31.982 31.700 0.098 0.000 0.764 572 E N -0.383 119.853 120.200 0.062 0.000 2.423 572 E HA 0.054 4.404 4.350 0.000 0.000 0.198 572 E C -0.512 176.113 176.600 0.042 0.000 1.038 572 E CA -0.115 56.317 56.400 0.053 0.000 1.011 572 E CB -0.728 28.997 29.700 0.043 0.000 1.118 572 E HN 0.063 nan 8.360 nan 0.000 0.451 573 T N -1.737 112.845 114.554 0.046 0.000 2.963 573 T HA 0.331 4.681 4.350 0.000 0.000 0.328 573 T C -0.112 174.603 174.700 0.025 0.000 1.048 573 T CA -1.088 61.029 62.100 0.028 0.000 1.033 573 T CB 0.937 69.818 68.868 0.021 0.000 1.010 573 T HN -0.125 nan 8.240 nan 0.000 0.469 574 D N 3.978 124.378 120.400 -0.000 0.000 2.307 574 D HA 0.084 4.724 4.640 0.000 0.000 0.234 574 D C -2.266 173.974 176.300 -0.100 0.000 1.308 574 D CA -0.089 53.878 54.000 -0.055 0.000 0.886 574 D CB 0.511 41.274 40.800 -0.060 0.000 1.202 574 D HN 0.359 nan 8.370 nan 0.000 0.479 575 P HA 0.108 nan 4.420 nan 0.000 0.288 575 P C -0.531 176.685 177.300 -0.140 0.000 1.267 575 P CA -0.500 62.481 63.100 -0.199 0.000 0.815 575 P CB 1.168 32.580 31.700 -0.480 0.000 0.989 576 S N 2.120 117.779 115.700 -0.069 0.000 2.573 576 S HA 0.062 4.532 4.470 0.000 0.000 0.277 576 S C 0.652 175.176 174.600 -0.127 0.000 1.346 576 S CA -0.093 58.033 58.200 -0.123 0.000 1.034 576 S CB -0.039 63.155 63.200 -0.010 0.000 0.879 576 S HN 0.308 nan 8.310 nan 0.000 0.528 577 K N 2.054 122.302 120.400 -0.253 0.000 2.437 577 K HA 0.136 4.456 4.320 0.000 0.000 0.205 577 K C 0.294 177.017 176.600 0.205 0.000 1.026 577 K CA 0.018 56.179 56.287 -0.211 0.000 1.153 577 K CB -0.005 32.195 32.500 -0.500 0.000 0.863 577 K HN 0.706 nan 8.250 nan 0.000 0.502 578 H N 0.005 119.160 119.070 0.142 0.000 2.517 578 H HA 0.249 4.805 4.556 0.000 0.000 0.282 578 H C 0.366 175.909 175.328 0.358 0.000 1.023 578 H CA -0.735 55.433 56.048 0.200 0.000 1.169 578 H CB 0.634 30.466 29.762 0.117 0.000 1.454 578 H HN 0.153 nan 8.280 nan 0.000 0.556 579 A N 0.135 123.232 122.820 0.461 0.000 2.313 579 A HA 0.278 4.598 4.320 0.000 0.000 0.323 579 A C 1.385 179.146 177.584 0.295 0.000 1.133 579 A CA -0.548 51.731 52.037 0.404 0.000 0.847 579 A CB 0.725 19.903 19.000 0.297 0.000 1.308 579 A HN 0.160 nan 8.150 nan 0.000 0.475 580 T N -0.130 114.559 114.554 0.225 0.000 2.592 580 T HA -0.146 4.204 4.350 0.000 0.000 0.267 580 T C 0.245 174.769 174.700 -0.294 0.000 1.060 580 T CA 2.220 64.316 62.100 -0.007 0.000 1.167 580 T CB -0.556 68.272 68.868 -0.066 0.000 0.863 580 T HN 0.534 nan 8.240 nan 0.000 0.431 581 Y N -0.773 119.666 120.300 0.232 0.000 2.662 581 Y HA 0.555 5.105 4.550 0.000 0.000 0.335 581 Y C -0.866 175.332 175.900 0.496 0.000 1.066 581 Y CA -1.796 56.485 58.100 0.301 0.000 1.116 581 Y CB 1.738 40.383 38.460 0.308 0.000 1.308 581 Y HN 0.269 nan 8.280 nan 0.000 0.502 582 Y N -0.169 120.451 120.300 0.533 0.000 2.299 582 Y HA 0.415 4.965 4.550 0.000 0.000 0.318 582 Y C -1.694 174.211 175.900 0.009 0.000 1.205 582 Y CA -2.033 56.193 58.100 0.211 0.000 1.106 582 Y CB -0.343 38.161 38.460 0.073 0.000 1.246 582 Y HN 0.556 nan 8.280 nan 0.000 0.415 583 Y N 1.698 121.681 120.300 -0.529 0.000 2.357 583 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 583 Y C -0.409 175.306 175.900 -0.309 0.000 1.260 583 Y CA -0.977 56.700 58.100 -0.705 0.000 1.425 583 Y CB 0.976 38.660 38.460 -1.294 0.000 1.326 583 Y HN 0.733 nan 8.280 nan 0.000 0.580 584 K N 2.338 122.722 120.400 -0.027 0.000 2.535 584 K HA 0.521 4.841 4.320 0.000 0.000 0.253 584 K C 0.120 176.817 176.600 0.162 0.000 0.953 584 K CA 0.232 56.572 56.287 0.089 0.000 0.863 584 K CB 0.956 33.540 32.500 0.139 0.000 1.111 584 K HN 1.152 nan 8.250 nan 0.000 0.431 585 G N 3.024 111.919 108.800 0.159 0.000 2.964 585 G HA2 -0.230 3.730 3.960 0.000 0.000 0.229 585 G HA3 -0.230 3.730 3.960 0.000 0.000 0.229 585 G C -1.228 173.728 174.900 0.094 0.000 1.395 585 G CA -0.140 45.014 45.100 0.090 0.000 1.060 585 G HN 0.601 nan 8.290 nan 0.000 0.568 586 D N 1.998 122.375 120.400 -0.038 0.000 2.233 586 D HA 0.612 5.252 4.640 0.000 0.000 0.240 586 D C -1.028 175.129 176.300 -0.239 0.000 1.074 586 D CA -1.917 52.036 54.000 -0.077 0.000 0.838 586 D CB 1.899 42.677 40.800 -0.036 0.000 1.124 586 D HN -0.008 nan 8.370 nan 0.000 0.475 587 P HA -0.149 nan 4.420 nan 0.000 0.214 587 P C 1.587 178.749 177.300 -0.231 0.000 1.163 587 P CA 0.755 63.343 63.100 -0.854 0.000 0.889 587 P CB 0.258 31.359 31.700 -0.998 0.000 0.790 588 I N -1.041 119.421 120.570 -0.180 0.000 2.567 588 I HA -0.109 4.061 4.170 0.000 0.000 0.257 588 I C 2.238 178.357 176.117 0.003 0.000 1.184 588 I CA 1.702 62.950 61.300 -0.085 0.000 1.451 588 I CB -2.052 35.877 38.000 -0.118 0.000 1.089 588 I HN 0.029 nan 8.210 nan 0.000 0.441 589 G N 0.370 109.144 108.800 -0.043 0.000 2.408 589 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 589 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 589 G C 1.848 176.697 174.900 -0.085 0.000 1.177 589 G CA 0.640 45.691 45.100 -0.083 0.000 0.802 589 G HN 0.427 nan 8.290 nan 0.000 0.533 590 A N 0.107 122.868 122.820 -0.098 0.000 1.986 590 A HA -0.139 4.181 4.320 0.000 0.000 0.220 590 A C 2.144 179.809 177.584 0.135 0.000 1.171 590 A CA 1.811 53.841 52.037 -0.012 0.000 0.640 590 A CB -0.713 18.270 19.000 -0.028 0.000 0.811 590 A HN 0.559 nan 8.150 nan 0.000 0.451 591 Y N 0.121 120.449 120.300 0.045 0.000 2.200 591 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 591 Y C 2.399 178.234 175.900 -0.108 0.000 1.137 591 Y CA 2.147 60.233 58.100 -0.024 0.000 1.163 591 Y CB -0.055 38.402 38.460 -0.006 0.000 0.988 591 Y HN 0.244 nan 8.280 nan 0.000 0.518 592 K N 0.334 120.876 120.400 0.236 0.000 2.155 592 K HA -0.210 4.110 4.320 0.000 0.000 0.203 592 K C 1.677 178.246 176.600 -0.053 0.000 1.052 592 K CA 1.548 57.892 56.287 0.095 0.000 0.948 592 K CB -0.421 32.122 32.500 0.071 0.000 0.728 592 K HN 0.407 nan 8.250 nan 0.000 0.448 593 D N 0.706 121.078 120.400 -0.046 0.000 2.127 593 D HA -0.185 4.455 4.640 0.000 0.000 0.190 593 D C 1.823 178.061 176.300 -0.104 0.000 1.000 593 D CA 2.467 56.446 54.000 -0.036 0.000 0.839 593 D CB -0.104 40.707 40.800 0.018 0.000 0.955 593 D HN 0.129 nan 8.370 nan 0.000 0.446 594 V N -1.425 118.350 119.914 -0.232 0.000 2.725 594 V HA 0.066 4.186 4.120 0.000 0.000 0.247 594 V C 2.209 177.981 176.094 -0.538 0.000 1.058 594 V CA 0.538 62.608 62.300 -0.383 0.000 1.080 594 V CB -0.344 31.112 31.823 -0.612 0.000 0.713 594 V HN 0.148 nan 8.190 nan 0.000 0.465 595 I N 1.949 122.136 120.570 -0.638 0.000 3.251 595 I HA 0.278 4.448 4.170 0.000 0.000 0.277 595 I C 2.115 178.031 176.117 -0.336 0.000 1.268 595 I CA 1.141 62.084 61.300 -0.596 0.000 1.449 595 I CB -1.525 35.939 38.000 -0.892 0.000 1.083 595 I HN 0.586 nan 8.210 nan 0.000 0.464 596 G N 2.256 110.907 108.800 -0.248 0.000 2.258 596 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 596 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 596 G C 0.481 175.237 174.900 -0.240 0.000 1.021 596 G CA 0.432 45.420 45.100 -0.187 0.000 0.798 596 G HN 0.366 nan 8.290 nan 0.000 0.507 597 R N -1.502 118.862 120.500 -0.227 0.000 2.781 597 R HA 0.376 4.716 4.340 0.000 0.000 0.268 597 R C -0.928 175.393 176.300 0.035 0.000 1.047 597 R CA -0.882 55.045 56.100 -0.289 0.000 0.925 597 R CB 0.779 30.523 30.300 -0.927 0.000 1.246 597 R HN 0.200 nan 8.270 nan 0.000 0.456 598 N N 0.190 118.959 118.700 0.114 0.000 2.362 598 N HA 0.209 4.949 4.740 0.000 0.000 0.298 598 N C 0.817 176.484 175.510 0.262 0.000 1.048 598 N CA -0.413 52.746 53.050 0.182 0.000 0.858 598 N CB 1.796 40.347 38.487 0.108 0.000 1.218 598 N HN 0.336 nan 8.380 nan 0.000 0.488 599 L N 1.797 123.014 121.223 -0.010 0.000 2.081 599 L HA -0.187 4.153 4.340 0.000 0.000 0.212 599 L C 1.702 178.582 176.870 0.017 0.000 1.080 599 L CA 1.849 56.593 54.840 -0.160 0.000 0.754 599 L CB -0.363 41.364 42.059 -0.554 0.000 0.893 599 L HN 0.592 nan 8.230 nan 0.000 0.433 600 S N -0.642 115.084 115.700 0.043 0.000 2.400 600 S HA -0.211 4.259 4.470 0.000 0.000 0.232 600 S C 1.624 176.290 174.600 0.110 0.000 1.025 600 S CA 1.495 59.734 58.200 0.065 0.000 0.993 600 S CB -0.395 62.852 63.200 0.077 0.000 0.808 600 S HN 0.581 nan 8.310 nan 0.000 0.478 601 E N 0.460 120.789 120.200 0.214 0.000 2.511 601 E HA 0.072 4.422 4.350 0.000 0.000 0.196 601 E C 0.056 176.835 176.600 0.298 0.000 1.066 601 E CA -0.185 56.401 56.400 0.310 0.000 0.871 601 E CB 0.052 30.003 29.700 0.418 0.000 0.863 601 E HN 0.203 nan 8.360 nan 0.000 0.520 602 L N 1.328 122.590 121.223 0.064 0.000 2.456 602 L HA 0.028 4.368 4.340 0.000 0.000 0.272 602 L C 0.745 177.497 176.870 -0.197 0.000 1.189 602 L CA 1.187 55.807 54.840 -0.366 0.000 0.846 602 L CB 0.895 42.772 42.059 -0.303 0.000 1.111 602 L HN -0.048 nan 8.230 nan 0.000 0.475 603 K N 3.103 123.350 120.400 -0.255 0.000 2.524 603 K HA 0.274 4.594 4.320 0.000 0.000 0.210 603 K C 0.030 176.575 176.600 -0.092 0.000 1.340 603 K CA -0.307 55.911 56.287 -0.114 0.000 0.880 603 K CB 0.902 33.367 32.500 -0.058 0.000 1.616 603 K HN 0.488 nan 8.250 nan 0.000 0.457 604 R N 0.275 120.708 120.500 -0.112 0.000 2.740 604 R HA 0.302 4.642 4.340 0.000 0.000 0.282 604 R C 0.071 176.329 176.300 -0.070 0.000 0.969 604 R CA -0.192 55.877 56.100 -0.052 0.000 0.918 604 R CB 1.991 32.277 30.300 -0.022 0.000 1.175 604 R HN 0.052 nan 8.270 nan 0.000 0.464 605 T N -0.119 114.437 114.554 0.002 0.000 3.034 605 T HA 0.214 4.564 4.350 0.000 0.000 0.248 605 T C 0.375 175.094 174.700 0.031 0.000 1.040 605 T CA 0.584 62.706 62.100 0.036 0.000 1.107 605 T CB 0.427 69.380 68.868 0.142 0.000 0.932 605 T HN 0.897 nan 8.240 nan 0.000 0.474 606 G N 0.975 109.818 108.800 0.071 0.000 3.355 606 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 606 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 606 G C -0.066 174.934 174.900 0.166 0.000 1.097 606 G CA -0.715 44.442 45.100 0.096 0.000 0.881 606 G HN 0.068 nan 8.290 nan 0.000 0.550 607 F N 1.619 121.579 119.950 0.016 0.000 2.087 607 F HA -0.027 4.500 4.527 0.000 0.000 0.304 607 F C 2.161 177.978 175.800 0.028 0.000 1.293 607 F CA 2.312 60.328 58.000 0.027 0.000 1.225 607 F CB -0.500 38.514 39.000 0.022 0.000 0.929 607 F HN 0.872 nan 8.300 nan 0.000 0.552 608 E N 1.552 121.852 120.200 0.167 0.000 2.608 608 E HA 0.065 4.415 4.350 0.000 0.000 0.259 608 E C 0.420 177.014 176.600 -0.010 0.000 0.951 608 E CA 0.732 57.151 56.400 0.031 0.000 0.945 608 E CB 0.829 30.583 29.700 0.089 0.000 0.916 608 E HN 0.473 nan 8.360 nan 0.000 0.477 609 K N 1.968 122.337 120.400 -0.051 0.000 5.347 609 K HA -0.197 4.123 4.320 0.000 0.000 0.454 609 K C 0.801 177.382 176.600 -0.031 0.000 0.454 609 K CA 1.186 57.432 56.287 -0.068 0.000 1.949 609 K CB -1.764 30.681 32.500 -0.091 0.000 0.527 609 K HN 0.527 nan 8.250 nan 0.000 0.598 610 L N 0.855 122.082 121.223 0.007 0.000 2.093 610 L HA 0.032 4.372 4.340 0.000 0.000 0.208 610 L C 2.174 179.025 176.870 -0.031 0.000 1.085 610 L CA 1.950 56.849 54.840 0.098 0.000 0.755 610 L CB -0.380 41.745 42.059 0.109 0.000 0.904 610 L HN 0.535 nan 8.230 nan 0.000 0.435 611 A N -0.166 122.558 122.820 -0.161 0.000 1.873 611 A HA -0.287 4.033 4.320 0.000 0.000 0.215 611 A C 2.063 179.583 177.584 -0.106 0.000 1.186 611 A CA 2.068 53.968 52.037 -0.227 0.000 0.616 611 A CB -0.925 17.836 19.000 -0.398 0.000 0.823 611 A HN 0.626 nan 8.150 nan 0.000 0.442 612 N N -0.267 118.386 118.700 -0.078 0.000 2.080 612 N HA -0.092 4.648 4.740 0.000 0.000 0.189 612 N C 1.668 177.151 175.510 -0.045 0.000 1.036 612 N CA 1.187 54.206 53.050 -0.052 0.000 0.846 612 N CB -0.205 38.253 38.487 -0.049 0.000 1.015 612 N HN 0.427 nan 8.380 nan 0.000 0.423 613 L N 0.835 122.045 121.223 -0.023 0.000 2.447 613 L HA -0.125 4.215 4.340 0.000 0.000 0.225 613 L C 1.287 178.133 176.870 -0.041 0.000 1.148 613 L CA 0.638 55.485 54.840 0.011 0.000 0.808 613 L CB -0.283 41.859 42.059 0.138 0.000 0.928 613 L HN 0.301 nan 8.230 nan 0.000 0.448 614 N N -0.919 117.731 118.700 -0.083 0.000 2.356 614 N HA 0.063 4.803 4.740 0.000 0.000 0.178 614 N C 1.798 177.184 175.510 -0.207 0.000 1.075 614 N CA 0.234 53.162 53.050 -0.202 0.000 0.889 614 N CB 0.221 38.599 38.487 -0.182 0.000 0.999 614 N HN 0.207 nan 8.380 nan 0.000 0.464 615 L N 1.288 122.450 121.223 -0.101 0.000 2.021 615 L HA -0.288 4.052 4.340 0.000 0.000 0.215 615 L C 2.351 179.170 176.870 -0.085 0.000 1.074 615 L CA 1.721 56.525 54.840 -0.060 0.000 0.760 615 L CB -0.609 41.429 42.059 -0.035 0.000 0.889 615 L HN 0.228 nan 8.230 nan 0.000 0.433 616 S N -0.421 115.210 115.700 -0.115 0.000 2.402 616 S HA -0.223 4.247 4.470 0.000 0.000 0.233 616 S C 1.866 176.367 174.600 -0.165 0.000 1.030 616 S CA 1.446 59.577 58.200 -0.114 0.000 1.003 616 S CB -0.857 62.274 63.200 -0.116 0.000 0.813 616 S HN 0.456 nan 8.310 nan 0.000 0.477 617 L N 0.849 121.885 121.223 -0.313 0.000 2.156 617 L HA -0.002 4.338 4.340 0.000 0.000 0.208 617 L C 2.790 179.521 176.870 -0.232 0.000 1.095 617 L CA 1.104 55.640 54.840 -0.506 0.000 0.770 617 L CB -0.649 40.657 42.059 -1.255 0.000 0.914 617 L HN 0.333 nan 8.230 nan 0.000 0.439 618 S N -0.569 115.125 115.700 -0.009 0.000 2.356 618 S HA -0.126 4.344 4.470 0.000 0.000 0.219 618 S C 2.132 176.800 174.600 0.113 0.000 1.036 618 S CA 1.496 59.833 58.200 0.228 0.000 0.965 618 S CB -0.259 63.092 63.200 0.251 0.000 0.864 618 S HN 0.599 nan 8.310 nan 0.000 0.471 619 T N 1.818 116.405 114.554 0.054 0.000 2.607 619 T HA -0.047 4.303 4.350 0.000 0.000 0.267 619 T C 1.522 176.250 174.700 0.047 0.000 1.049 619 T CA 1.114 63.240 62.100 0.043 0.000 1.162 619 T CB -0.842 68.039 68.868 0.021 0.000 0.863 619 T HN 0.245 nan 8.240 nan 0.000 0.424 620 L N 1.594 122.831 121.223 0.023 0.000 2.737 620 L HA 0.257 4.597 4.340 0.000 0.000 0.246 620 L C 1.942 178.834 176.870 0.036 0.000 1.153 620 L CA 0.337 55.195 54.840 0.031 0.000 0.920 620 L CB -1.024 41.029 42.059 -0.009 0.000 1.090 620 L HN 0.743 nan 8.230 nan 0.000 0.430 621 G N -0.502 108.337 108.800 0.066 0.000 2.309 621 G HA2 -0.317 3.643 3.960 0.000 0.000 0.286 621 G HA3 -0.317 3.643 3.960 0.000 0.000 0.286 621 G C 0.950 175.887 174.900 0.061 0.000 1.002 621 G CA 0.607 45.761 45.100 0.089 0.000 0.786 621 G HN 0.266 nan 8.290 nan 0.000 0.511 622 V N -0.956 118.964 119.914 0.010 0.000 2.332 622 V HA 0.000 4.120 4.120 0.000 0.000 0.248 622 V C 1.746 177.903 176.094 0.105 0.000 1.055 622 V CA 2.441 64.720 62.300 -0.036 0.000 1.038 622 V CB -0.687 31.050 31.823 -0.143 0.000 0.651 622 V HN 0.877 nan 8.190 nan 0.000 0.450 623 W N 0.227 121.488 121.300 -0.064 0.000 3.307 623 W HA 0.718 5.378 4.660 -0.000 0.000 0.325 623 W C -0.143 176.343 176.519 -0.056 0.000 1.255 623 W CA -0.675 56.635 57.345 -0.059 0.000 1.006 623 W CB 0.145 29.572 29.460 -0.056 0.000 1.608 623 W HN 0.007 nan 8.180 nan 0.000 0.620 624 T N -2.129 112.366 114.554 -0.098 0.000 2.888 624 T HA 0.340 4.690 4.350 0.000 0.000 0.288 624 T C 0.690 175.034 174.700 -0.594 0.000 1.063 624 T CA -0.446 61.476 62.100 -0.296 0.000 1.010 624 T CB 2.045 70.798 68.868 -0.191 0.000 1.214 624 T HN 0.708 nan 8.240 nan 0.000 0.533 625 K N -0.402 119.690 120.400 -0.513 0.000 2.519 625 K HA -0.070 4.250 4.320 0.000 0.000 0.196 625 K C 1.128 177.525 176.600 -0.339 0.000 1.041 625 K CA 1.357 57.351 56.287 -0.489 0.000 0.954 625 K CB -0.471 31.799 32.500 -0.384 0.000 0.774 625 K HN 0.820 nan 8.250 nan 0.000 0.480 626 H N -0.607 118.293 119.070 -0.283 0.000 2.481 626 H HA 0.083 4.639 4.556 0.000 0.000 0.291 626 H C 1.392 176.599 175.328 -0.202 0.000 1.009 626 H CA 0.472 56.399 56.048 -0.202 0.000 1.282 626 H CB 0.420 30.104 29.762 -0.131 0.000 1.457 626 H HN 0.155 nan 8.280 nan 0.000 0.525 627 T N 0.530 115.039 114.554 -0.076 0.000 2.731 627 T HA -0.329 4.021 4.350 0.000 0.000 0.259 627 T C 2.152 176.842 174.700 -0.015 0.000 1.054 627 T CA 1.969 64.052 62.100 -0.028 0.000 1.158 627 T CB -0.586 68.317 68.868 0.058 0.000 0.847 627 T HN 0.229 nan 8.240 nan 0.000 0.470 628 S N 0.192 115.827 115.700 -0.107 0.000 2.348 628 S HA -0.094 4.376 4.470 0.000 0.000 0.221 628 S C 2.072 176.655 174.600 -0.029 0.000 1.033 628 S CA 1.633 59.815 58.200 -0.029 0.000 1.010 628 S CB -0.260 62.888 63.200 -0.086 0.000 0.891 628 S HN 0.627 nan 8.310 nan 0.000 0.442 629 K N 0.989 121.356 120.400 -0.054 0.000 2.026 629 K HA -0.118 4.202 4.320 0.000 0.000 0.208 629 K C 2.286 178.857 176.600 -0.049 0.000 1.048 629 K CA 1.145 57.403 56.287 -0.049 0.000 0.929 629 K CB -0.175 32.288 32.500 -0.062 0.000 0.713 629 K HN 0.232 nan 8.250 nan 0.000 0.439 630 R N 0.626 121.097 120.500 -0.049 0.000 2.094 630 R HA -0.165 4.175 4.340 0.000 0.000 0.239 630 R C 2.479 178.756 176.300 -0.039 0.000 1.137 630 R CA 1.776 57.846 56.100 -0.049 0.000 0.943 630 R CB -0.893 29.387 30.300 -0.033 0.000 0.850 630 R HN 0.318 nan 8.270 nan 0.000 0.433 631 I N 1.105 121.662 120.570 -0.023 0.000 2.208 631 I HA -0.291 3.879 4.170 0.000 0.000 0.245 631 I C 2.599 178.697 176.117 -0.032 0.000 1.097 631 I CA 1.372 62.658 61.300 -0.023 0.000 1.363 631 I CB -0.226 37.771 38.000 -0.004 0.000 1.051 631 I HN 0.165 nan 8.210 nan 0.000 0.413 632 I N 0.391 120.945 120.570 -0.027 0.000 2.194 632 I HA -0.388 3.782 4.170 0.000 0.000 0.246 632 I C 2.545 178.639 176.117 -0.038 0.000 1.093 632 I CA 1.648 62.931 61.300 -0.029 0.000 1.355 632 I CB -0.179 37.807 38.000 -0.022 0.000 1.046 632 I HN 0.359 nan 8.210 nan 0.000 0.413 633 Q N 0.021 119.795 119.800 -0.045 0.000 2.167 633 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 633 Q C 1.634 177.598 176.000 -0.061 0.000 0.970 633 Q CA 1.432 57.205 55.803 -0.052 0.000 0.855 633 Q CB -0.075 28.628 28.738 -0.059 0.000 0.911 633 Q HN 0.496 nan 8.270 nan 0.000 0.438 634 D N -0.117 120.246 120.400 -0.062 0.000 2.218 634 D HA -0.135 4.505 4.640 0.000 0.000 0.204 634 D C 1.595 177.842 176.300 -0.089 0.000 0.976 634 D CA 0.768 54.723 54.000 -0.075 0.000 0.853 634 D CB -0.275 40.484 40.800 -0.068 0.000 0.939 634 D HN 0.242 nan 8.370 nan 0.000 0.481 635 C N -0.206 119.050 119.300 -0.074 0.000 2.475 635 C HA 0.023 4.483 4.460 0.000 0.000 0.279 635 C C 2.809 177.756 174.990 -0.073 0.000 1.322 635 C CA 0.015 58.988 59.018 -0.075 0.000 1.734 635 C CB -0.514 27.194 27.740 -0.053 0.000 2.005 635 C HN 0.163 nan 8.230 nan 0.000 0.495 636 V N 1.272 121.152 119.914 -0.057 0.000 2.427 636 V HA -0.152 3.968 4.120 0.000 0.000 0.248 636 V C 2.620 178.669 176.094 -0.076 0.000 1.051 636 V CA 2.007 64.281 62.300 -0.045 0.000 1.048 636 V CB -1.218 30.588 31.823 -0.029 0.000 0.666 636 V HN 0.580 nan 8.190 nan 0.000 0.456 637 A N 1.044 123.807 122.820 -0.094 0.000 1.837 637 A HA -0.206 4.114 4.320 0.000 0.000 0.216 637 A C 2.052 179.515 177.584 -0.200 0.000 1.210 637 A CA 2.160 54.125 52.037 -0.120 0.000 0.632 637 A CB -0.693 18.238 19.000 -0.115 0.000 0.843 637 A HN 0.390 nan 8.150 nan 0.000 0.448 638 I N 0.042 120.453 120.570 -0.265 0.000 2.530 638 I HA -0.199 3.971 4.170 0.000 0.000 0.257 638 I C 2.377 178.075 176.117 -0.697 0.000 1.179 638 I CA 1.636 62.644 61.300 -0.487 0.000 1.440 638 I CB -2.128 35.605 38.000 -0.445 0.000 1.087 638 I HN 0.416 nan 8.210 nan 0.000 0.440 639 G N 1.803 110.419 108.800 -0.307 0.000 2.510 639 G HA2 -0.136 3.824 3.960 0.000 0.000 0.212 639 G HA3 -0.136 3.824 3.960 0.000 0.000 0.212 639 G C 1.650 176.581 174.900 0.051 0.000 1.151 639 G CA 0.406 45.484 45.100 -0.036 0.000 0.817 639 G HN 0.501 nan 8.290 nan 0.000 0.534 640 K N 0.556 120.915 120.400 -0.069 0.000 2.152 640 K HA -0.037 4.283 4.320 0.000 0.000 0.206 640 K C 0.737 177.243 176.600 -0.155 0.000 1.048 640 K CA 0.841 57.056 56.287 -0.119 0.000 0.933 640 K CB -0.184 32.300 32.500 -0.026 0.000 0.721 640 K HN 0.121 nan 8.250 nan 0.000 0.447 641 E N 1.648 121.876 120.200 0.047 0.000 2.494 641 E HA -0.081 4.269 4.350 0.000 0.000 0.262 641 E C -0.328 176.381 176.600 0.181 0.000 1.294 641 E CA 0.240 56.763 56.400 0.203 0.000 1.062 641 E CB 0.281 30.197 29.700 0.360 0.000 0.982 641 E HN 0.253 nan 8.360 nan 0.000 0.495 642 E N -0.342 119.970 120.200 0.186 0.000 2.109 642 E HA 0.506 4.856 4.350 0.000 0.000 0.278 642 E C -0.425 176.037 176.600 -0.230 0.000 0.954 642 E CA -0.262 56.170 56.400 0.054 0.000 0.779 642 E CB 0.570 30.325 29.700 0.092 0.000 1.093 642 E HN 0.552 nan 8.360 nan 0.000 0.401 643 G N 3.112 111.520 108.800 -0.654 0.000 2.320 643 G HA2 0.109 4.069 3.960 0.000 0.000 0.296 643 G HA3 0.109 4.069 3.960 0.000 0.000 0.296 643 G C -1.376 172.879 174.900 -1.076 0.000 1.306 643 G CA -1.063 43.350 45.100 -1.144 0.000 0.836 643 G HN 0.423 nan 8.290 nan 0.000 0.517 644 N N 0.417 118.616 118.700 -0.834 0.000 2.767 644 N HA 0.312 5.052 4.740 0.000 0.000 0.238 644 N C -0.808 174.707 175.510 0.008 0.000 1.083 644 N CA -0.539 52.291 53.050 -0.368 0.000 0.964 644 N CB -0.064 38.237 38.487 -0.310 0.000 1.252 644 N HN 0.436 nan 8.380 nan 0.000 0.512 645 W N 3.735 125.173 121.300 0.229 0.000 2.345 645 W HA 0.179 4.839 4.660 0.000 0.000 0.308 645 W C 1.331 177.943 176.519 0.155 0.000 1.273 645 W CA -1.149 56.294 57.345 0.163 0.000 1.243 645 W CB 0.801 30.281 29.460 0.034 0.000 1.260 645 W HN 0.327 nan 8.180 nan 0.000 0.509 646 L N 4.964 126.316 121.223 0.215 0.000 2.263 646 L HA -0.202 4.138 4.340 0.000 0.000 0.216 646 L C 2.066 178.765 176.870 -0.285 0.000 1.111 646 L CA 1.667 56.276 54.840 -0.384 0.000 0.773 646 L CB -0.499 41.425 42.059 -0.226 0.000 0.906 646 L HN 0.500 nan 8.230 nan 0.000 0.439 647 V N -4.582 115.296 119.914 -0.060 0.000 3.630 647 V HA 0.047 4.167 4.120 0.000 0.000 0.273 647 V C 1.967 178.054 176.094 -0.012 0.000 1.248 647 V CA 0.464 62.727 62.300 -0.062 0.000 1.170 647 V CB -0.798 30.994 31.823 -0.051 0.000 0.899 647 V HN 0.217 nan 8.190 nan 0.000 0.457 648 K N 1.071 121.495 120.400 0.040 0.000 2.243 648 K HA 0.182 4.502 4.320 0.000 0.000 0.201 648 K C -0.600 176.036 176.600 0.059 0.000 1.051 648 K CA 0.288 56.640 56.287 0.108 0.000 0.970 648 K CB -1.317 31.328 32.500 0.242 0.000 0.755 648 K HN 0.464 nan 8.250 nan 0.000 0.465 649 P HA -0.065 nan 4.420 nan 0.000 0.251 649 P C -0.668 176.602 177.300 -0.050 0.000 1.251 649 P CA 0.785 63.866 63.100 -0.031 0.000 0.763 649 P CB -0.188 31.437 31.700 -0.125 0.000 1.067 650 D N -0.522 119.858 120.400 -0.034 0.000 2.772 650 D HA 0.115 4.755 4.640 0.000 0.000 0.273 650 D C 1.193 177.490 176.300 -0.006 0.000 1.233 650 D CA -0.478 53.501 54.000 -0.034 0.000 0.984 650 D CB -0.180 40.596 40.800 -0.041 0.000 1.000 650 D HN -0.235 nan 8.370 nan 0.000 0.514 651 R N 0.090 120.593 120.500 0.005 0.000 2.310 651 R HA -0.328 4.012 4.340 0.000 0.000 0.188 651 R C 1.714 178.026 176.300 0.022 0.000 1.034 651 R CA 2.135 58.246 56.100 0.019 0.000 0.330 651 R CB -1.370 28.936 30.300 0.010 0.000 0.678 651 R HN 0.425 nan 8.270 nan 0.000 0.243 652 L N 0.937 122.167 121.223 0.012 0.000 2.085 652 L HA -0.245 4.095 4.340 0.000 0.000 0.218 652 L C 2.340 179.222 176.870 0.020 0.000 1.080 652 L CA 1.926 56.775 54.840 0.014 0.000 0.776 652 L CB -0.392 41.672 42.059 0.008 0.000 0.891 652 L HN 0.322 nan 8.230 nan 0.000 0.437 653 I N -1.536 119.046 120.570 0.019 0.000 2.202 653 I HA -0.207 3.963 4.170 0.000 0.000 0.242 653 I C 2.575 178.727 176.117 0.058 0.000 1.091 653 I CA 1.711 63.027 61.300 0.027 0.000 1.368 653 I CB -1.649 36.361 38.000 0.017 0.000 1.058 653 I HN 0.365 nan 8.210 nan 0.000 0.410 654 S N -0.266 115.475 115.700 0.068 0.000 2.555 654 S HA -0.070 4.400 4.470 0.000 0.000 0.230 654 S C 1.835 176.484 174.600 0.082 0.000 0.978 654 S CA 1.084 59.342 58.200 0.097 0.000 0.934 654 S CB -0.254 63.002 63.200 0.094 0.000 0.766 654 S HN 0.376 nan 8.310 nan 0.000 0.533 655 S N -0.517 115.218 115.700 0.058 0.000 2.572 655 S HA 0.386 4.856 4.470 0.000 0.000 0.228 655 S C 1.080 175.707 174.600 0.046 0.000 0.963 655 S CA -0.417 57.810 58.200 0.046 0.000 0.939 655 S CB -0.122 63.097 63.200 0.032 0.000 0.804 655 S HN 0.505 nan 8.310 nan 0.000 0.480 656 K N -0.457 119.978 120.400 0.058 0.000 2.544 656 K HA 0.100 4.420 4.320 0.000 0.000 0.213 656 K C 1.524 178.171 176.600 0.079 0.000 1.392 656 K CA 0.920 57.238 56.287 0.051 0.000 0.980 656 K CB 0.521 33.039 32.500 0.032 0.000 1.177 656 K HN 0.427 nan 8.250 nan 0.000 0.570 657 T N -2.694 111.931 114.554 0.119 0.000 3.040 657 T HA 0.167 4.517 4.350 0.000 0.000 0.252 657 T C 1.594 176.516 174.700 0.370 0.000 1.064 657 T CA 0.846 63.063 62.100 0.196 0.000 1.110 657 T CB 0.551 69.506 68.868 0.145 0.000 0.921 657 T HN 0.266 nan 8.240 nan 0.000 0.480 658 G N 1.456 110.386 108.800 0.216 0.000 2.234 658 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 658 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 658 G C -0.122 174.819 174.900 0.069 0.000 0.987 658 G CA 0.327 45.493 45.100 0.111 0.000 0.625 658 G HN 0.767 nan 8.290 nan 0.000 0.532 659 H N -0.034 119.062 119.070 0.043 0.000 2.548 659 H HA 0.662 5.218 4.556 0.000 0.000 0.331 659 H C 0.525 175.881 175.328 0.046 0.000 1.093 659 H CA -0.550 55.517 56.048 0.033 0.000 1.367 659 H CB 1.136 30.926 29.762 0.046 0.000 1.455 659 H HN 0.211 nan 8.280 nan 0.000 0.519 660 L N 2.182 123.472 121.223 0.112 0.000 2.431 660 L HA 0.251 4.591 4.340 0.000 0.000 0.260 660 L C -0.489 176.443 176.870 0.105 0.000 1.098 660 L CA -0.601 54.292 54.840 0.088 0.000 0.800 660 L CB 0.315 42.386 42.059 0.020 0.000 1.210 660 L HN 0.612 nan 8.230 nan 0.000 0.465 661 Y N 1.223 121.532 120.300 0.015 0.000 2.328 661 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 661 Y C -0.849 175.038 175.900 -0.021 0.000 0.960 661 Y CA -0.863 57.237 58.100 -0.001 0.000 1.134 661 Y CB 1.025 39.493 38.460 0.012 0.000 1.166 661 Y HN 0.353 nan 8.280 nan 0.000 0.464 662 I N 9.816 129.896 120.570 -0.817 0.000 2.306 662 I HA 0.379 4.549 4.170 0.000 0.000 0.288 662 I C -2.202 173.505 176.117 -0.684 0.000 1.036 662 I CA -2.938 58.040 61.300 -0.537 0.000 1.221 662 I CB 0.872 38.678 38.000 -0.323 0.000 1.385 662 I HN 0.548 nan 8.210 nan 0.000 0.472 663 P HA 0.204 nan 4.420 nan 0.000 0.271 663 P C -0.800 176.452 177.300 -0.079 0.000 1.233 663 P CA -0.163 62.921 63.100 -0.027 0.000 0.789 663 P CB 0.815 32.570 31.700 0.092 0.000 0.951 664 D N -0.792 119.586 120.400 -0.037 0.000 2.712 664 D HA 0.309 4.949 4.640 0.000 0.000 0.252 664 D C -0.373 175.867 176.300 -0.100 0.000 1.123 664 D CA -0.627 53.336 54.000 -0.062 0.000 1.109 664 D CB 0.886 41.661 40.800 -0.042 0.000 1.313 664 D HN 0.079 nan 8.370 nan 0.000 0.629 665 K N -0.058 120.264 120.400 -0.130 0.000 2.249 665 K HA 0.627 4.947 4.320 0.000 0.000 0.280 665 K C -0.438 175.867 176.600 -0.493 0.000 1.033 665 K CA -0.351 55.762 56.287 -0.290 0.000 0.946 665 K CB 1.299 33.688 32.500 -0.187 0.000 1.005 665 K HN 0.523 nan 8.250 nan 0.000 0.469 666 G N 2.441 110.745 108.800 -0.827 0.000 2.759 666 G HA2 0.625 4.585 3.960 0.000 0.000 0.297 666 G HA3 0.625 4.585 3.960 0.000 0.000 0.297 666 G C -1.637 172.675 174.900 -0.980 0.000 1.434 666 G CA -0.693 43.942 45.100 -0.774 0.000 0.980 666 G HN 0.353 nan 8.290 nan 0.000 0.531 667 F N 0.618 120.566 119.950 -0.003 0.000 2.561 667 F HA 0.608 5.135 4.527 0.000 0.000 0.313 667 F C 0.668 176.439 175.800 -0.048 0.000 1.126 667 F CA -1.169 56.820 58.000 -0.019 0.000 0.918 667 F CB 2.049 41.035 39.000 -0.024 0.000 1.199 667 F HN 0.570 nan 8.300 nan 0.000 0.444 668 T N 1.266 115.906 114.554 0.143 0.000 2.868 668 T HA 0.778 5.128 4.350 0.000 0.000 0.292 668 T C -0.589 174.124 174.700 0.021 0.000 1.028 668 T CA -0.398 61.772 62.100 0.117 0.000 1.059 668 T CB 0.911 69.890 68.868 0.186 0.000 0.991 668 T HN 0.625 nan 8.240 nan 0.000 0.531 669 L N 0.939 122.107 121.223 -0.091 0.000 2.424 669 L HA 0.420 4.760 4.340 0.000 0.000 0.258 669 L C -0.014 176.907 176.870 0.086 0.000 0.995 669 L CA -1.173 53.575 54.840 -0.153 0.000 0.821 669 L CB 2.565 44.276 42.059 -0.579 0.000 1.383 669 L HN 0.700 nan 8.230 nan 0.000 0.410 670 Q N 0.302 120.199 119.800 0.161 0.000 2.293 670 Q HA 0.427 4.767 4.340 0.000 0.000 0.251 670 Q C 0.017 176.151 176.000 0.223 0.000 0.930 670 Q CA -0.060 55.784 55.803 0.068 0.000 0.893 670 Q CB 2.142 30.800 28.738 -0.133 0.000 1.215 670 Q HN 0.832 nan 8.270 nan 0.000 0.425 671 G N 1.446 110.332 108.800 0.143 0.000 3.099 671 G HA2 0.301 4.261 3.960 0.000 0.000 0.151 671 G HA3 0.301 4.261 3.960 0.000 0.000 0.151 671 G C -0.891 174.159 174.900 0.250 0.000 1.265 671 G CA -0.544 44.714 45.100 0.264 0.000 0.981 671 G HN 0.326 nan 8.290 nan 0.000 0.601 672 K N 1.623 122.189 120.400 0.277 0.000 2.184 672 K HA 0.324 4.644 4.320 0.000 0.000 0.259 672 K C -0.039 176.763 176.600 0.337 0.000 1.119 672 K CA -0.388 56.064 56.287 0.276 0.000 0.991 672 K CB 0.159 32.745 32.500 0.144 0.000 1.522 672 K HN 0.662 nan 8.250 nan 0.000 0.405 673 H N -0.661 118.486 119.070 0.128 0.000 3.878 673 H HA 0.509 5.065 4.556 0.000 0.000 0.332 673 H C -0.590 174.923 175.328 0.307 0.000 1.613 673 H CA -0.611 55.513 56.048 0.126 0.000 1.413 673 H CB 0.482 30.213 29.762 -0.052 0.000 1.066 673 H HN 0.208 nan 8.280 nan 0.000 0.797 674 Y N -1.308 118.544 120.300 -0.747 0.000 2.955 674 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 674 Y C 0.067 175.727 175.900 -0.401 0.000 1.480 674 Y CA 0.135 57.868 58.100 -0.612 0.000 1.096 674 Y CB 0.162 38.462 38.460 -0.267 0.000 1.828 674 Y HN 1.011 nan 8.280 nan 0.000 0.428 675 E N 0.000 120.133 120.200 -0.111 0.000 2.725 675 E HA 0.000 4.350 4.350 0.000 0.000 0.291 675 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 675 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 675 E HN 0.000 nan 8.360 nan 0.000 0.440