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 1qjw_1_B DATA FIRST_RESID 86 DATA SEQUENCE ATYSGNPFVG VTPWANAYYA SEVSSLAIPS LTGAMATAAA AVAKVPSFMW DATA SEQUENCE LDTLDKTPLM EQTLADIRTA NKNGGNYAGQ FVVFDLPDRD cAALASNGEY DATA SEQUENCE SIADGGVAKY KNYIDTIRQI VVEYSDIRTL LVIEPDSLAN LVTNLGTPKc DATA SEQUENCE ANAQSAYLEC INYAVTQLNL PNVAMYLDAG HAGWLGWPAN QDPAAQLFAN DATA SEQUENCE VYKNASSPRA LRGLATNVAN YNGWNITSPP SYTQGNAVYN EKLYIHAIGP DATA SEQUENCE LLANHGWSNA FFITDQGRSG KQPTGQQQWG DWcNVIGTGF GIRPSANTGD DATA SEQUENCE SLLDSFVWVK PGGECDGTSD SSAPRFDSHc ALPDALQPAP QAGAWFQAYF DATA SEQUENCE VQLLTNANPS FL 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 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A C 0.000 177.656 177.584 0.119 0.000 1.274 86 A CA 0.000 52.070 52.037 0.055 0.000 0.836 86 A CB 0.000 19.026 19.000 0.043 0.000 0.831 87 T N -0.037 114.567 114.554 0.083 0.000 2.856 87 T HA 0.538 4.888 4.350 0.000 0.000 0.306 87 T C -0.132 174.649 174.700 0.134 0.000 1.062 87 T CA 0.818 62.959 62.100 0.067 0.000 1.083 87 T CB 0.506 69.351 68.868 -0.038 0.000 0.984 87 T HN 1.494 nan 8.240 nan 0.000 0.542 88 Y N -2.093 118.192 120.300 -0.026 0.000 2.705 88 Y HA 0.772 5.322 4.550 -0.000 0.000 0.332 88 Y C -0.968 174.918 175.900 -0.023 0.000 1.221 88 Y CA -1.493 56.591 58.100 -0.026 0.000 1.059 88 Y CB 0.920 39.361 38.460 -0.032 0.000 1.298 88 Y HN 0.716 nan 8.280 nan 0.000 0.459 89 S N 0.440 116.193 115.700 0.089 0.000 2.541 89 S HA 0.715 5.185 4.470 0.000 0.000 0.280 89 S C 0.135 174.808 174.600 0.121 0.000 1.112 89 S CA -0.249 57.962 58.200 0.018 0.000 0.925 89 S CB 1.267 64.462 63.200 -0.008 0.000 1.067 89 S HN 1.771 nan 8.310 nan 0.000 0.479 90 G N 3.529 112.374 108.800 0.074 0.000 2.552 90 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 90 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 90 G C -0.183 174.734 174.900 0.028 0.000 1.234 90 G CA -0.099 44.998 45.100 -0.005 0.000 0.944 90 G HN 0.761 nan 8.290 nan 0.000 0.568 91 N N 2.754 121.412 118.700 -0.070 0.000 2.417 91 N HA 0.172 4.912 4.740 0.000 0.000 0.272 91 N C -0.305 175.215 175.510 0.016 0.000 1.304 91 N CA -0.852 52.179 53.050 -0.031 0.000 0.906 91 N CB 1.051 39.511 38.487 -0.044 0.000 1.135 91 N HN 0.294 nan 8.380 nan 0.000 0.483 92 P HA -0.073 nan 4.420 nan 0.000 0.230 92 P C 0.654 177.752 177.300 -0.337 0.000 1.158 92 P CA 0.854 63.655 63.100 -0.498 0.000 0.769 92 P CB 0.005 31.151 31.700 -0.924 0.000 0.807 93 F N -0.487 119.380 119.950 -0.139 0.000 2.789 93 F HA 0.057 4.584 4.527 0.000 0.000 0.300 93 F C 1.355 177.104 175.800 -0.085 0.000 1.132 93 F CA 0.156 58.094 58.000 -0.103 0.000 1.404 93 F CB -0.182 38.762 39.000 -0.092 0.000 1.114 93 F HN -0.334 nan 8.300 nan 0.000 0.584 94 V N 0.015 119.969 119.914 0.067 0.000 2.546 94 V HA 0.509 4.629 4.120 0.000 0.000 0.284 94 V C 1.057 177.151 176.094 -0.000 0.000 1.050 94 V CA 0.233 62.551 62.300 0.029 0.000 0.981 94 V CB 0.622 32.457 31.823 0.020 0.000 0.990 94 V HN 0.478 nan 8.190 nan 0.000 0.474 95 G N 3.498 112.294 108.800 -0.007 0.000 2.176 95 G HA2 -0.145 3.815 3.960 0.000 0.000 0.253 95 G HA3 -0.145 3.815 3.960 0.000 0.000 0.253 95 G C 0.009 174.885 174.900 -0.041 0.000 0.979 95 G CA 0.288 45.376 45.100 -0.019 0.000 0.641 95 G HN 1.530 nan 8.290 nan 0.000 0.530 96 V N -3.624 116.260 119.914 -0.049 0.000 3.158 96 V HA 0.981 5.101 4.120 0.000 0.000 0.311 96 V C -0.203 175.860 176.094 -0.053 0.000 1.181 96 V CA -0.314 61.943 62.300 -0.071 0.000 1.054 96 V CB 1.944 33.710 31.823 -0.096 0.000 1.085 96 V HN 0.493 nan 8.190 nan 0.000 0.446 97 T N 2.463 116.986 114.554 -0.051 0.000 2.864 97 T HA 0.536 4.886 4.350 0.000 0.000 0.299 97 T C -2.901 171.898 174.700 0.165 0.000 1.011 97 T CA -1.014 61.099 62.100 0.022 0.000 0.975 97 T CB 1.436 70.251 68.868 -0.089 0.000 0.962 97 T HN 0.683 nan 8.240 nan 0.000 0.448 98 P HA -0.021 nan 4.420 nan 0.000 0.261 98 P C -0.349 177.047 177.300 0.160 0.000 1.183 98 P CA -0.378 62.764 63.100 0.070 0.000 0.761 98 P CB 0.462 32.180 31.700 0.031 0.000 0.785 99 W N 4.900 126.154 121.300 -0.077 0.000 2.266 99 W HA 0.421 5.081 4.660 0.000 0.000 0.317 99 W C -0.781 175.641 176.519 -0.162 0.000 1.310 99 W CA -0.666 56.594 57.345 -0.143 0.000 1.207 99 W CB 0.725 30.073 29.460 -0.187 0.000 1.199 99 W HN 0.325 nan 8.180 nan 0.000 0.544 100 A N 5.944 128.342 122.820 -0.702 0.000 2.279 100 A HA 0.228 4.548 4.320 0.000 0.000 0.306 100 A C -0.071 177.102 177.584 -0.685 0.000 1.300 100 A CA -0.585 51.153 52.037 -0.499 0.000 0.925 100 A CB -0.257 18.502 19.000 -0.402 0.000 1.152 100 A HN 0.715 nan 8.150 nan 0.000 0.544 101 N N 1.855 120.457 118.700 -0.164 0.000 2.444 101 N HA 0.378 5.118 4.740 0.000 0.000 0.255 101 N C 0.834 176.414 175.510 0.116 0.000 1.255 101 N CA 0.123 53.243 53.050 0.117 0.000 0.933 101 N CB 1.028 39.697 38.487 0.303 0.000 1.143 101 N HN 0.412 nan 8.380 nan 0.000 0.453 102 A N 0.306 123.246 122.820 0.201 0.000 2.119 102 A HA -0.083 4.237 4.320 0.000 0.000 0.216 102 A C 1.680 179.357 177.584 0.156 0.000 1.152 102 A CA 0.442 52.558 52.037 0.132 0.000 0.708 102 A CB -1.114 17.975 19.000 0.149 0.000 0.805 102 A HN 0.810 nan 8.150 nan 0.000 0.460 103 Y N -1.121 119.259 120.300 0.134 0.000 2.109 103 Y HA -0.248 4.302 4.550 0.000 0.000 0.285 103 Y C 2.222 178.197 175.900 0.126 0.000 1.131 103 Y CA 2.296 60.478 58.100 0.137 0.000 1.121 103 Y CB -0.661 37.923 38.460 0.208 0.000 0.987 103 Y HN 0.400 nan 8.280 nan 0.000 0.495 104 Y N 0.457 120.890 120.300 0.221 0.000 2.224 104 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 104 Y C 2.367 178.239 175.900 -0.048 0.000 1.146 104 Y CA 1.334 59.506 58.100 0.120 0.000 1.182 104 Y CB -0.849 37.763 38.460 0.253 0.000 0.983 104 Y HN 0.203 nan 8.280 nan 0.000 0.524 105 A N -1.094 121.697 122.820 -0.047 0.000 1.902 105 A HA -0.211 4.109 4.320 0.000 0.000 0.217 105 A C 2.519 179.927 177.584 -0.293 0.000 1.181 105 A CA 1.942 53.870 52.037 -0.181 0.000 0.623 105 A CB -1.355 17.588 19.000 -0.094 0.000 0.818 105 A HN 0.495 nan 8.150 nan 0.000 0.443 106 S N -0.490 115.054 115.700 -0.260 0.000 2.368 106 S HA -0.193 4.277 4.470 0.000 0.000 0.224 106 S C 1.874 176.186 174.600 -0.480 0.000 1.029 106 S CA 1.603 59.621 58.200 -0.304 0.000 0.988 106 S CB -0.402 62.652 63.200 -0.244 0.000 0.838 106 S HN 0.654 nan 8.310 nan 0.000 0.462 107 E N 0.159 119.978 120.200 -0.636 0.000 2.038 107 E HA -0.118 4.232 4.350 0.000 0.000 0.195 107 E C 2.196 178.021 176.600 -1.292 0.000 1.000 107 E CA 1.606 57.422 56.400 -0.973 0.000 0.803 107 E CB -0.326 28.790 29.700 -0.975 0.000 0.750 107 E HN 0.400 nan 8.360 nan 0.000 0.448 108 V N 1.051 120.276 119.914 -1.150 0.000 2.261 108 V HA -0.248 3.872 4.120 0.000 0.000 0.246 108 V C 2.315 178.047 176.094 -0.603 0.000 1.047 108 V CA 1.998 63.717 62.300 -0.969 0.000 1.015 108 V CB -0.472 30.938 31.823 -0.690 0.000 0.642 108 V HN 0.192 nan 8.190 nan 0.000 0.446 109 S N -0.205 115.230 115.700 -0.442 0.000 2.402 109 S HA -0.133 4.337 4.470 0.000 0.000 0.229 109 S C 2.037 176.475 174.600 -0.271 0.000 1.021 109 S CA 1.646 59.675 58.200 -0.285 0.000 0.974 109 S CB -0.111 62.960 63.200 -0.215 0.000 0.800 109 S HN 0.597 nan 8.310 nan 0.000 0.484 110 S N 0.206 115.701 115.700 -0.343 0.000 2.505 110 S HA 0.359 4.829 4.470 0.000 0.000 0.216 110 S C 1.373 175.788 174.600 -0.309 0.000 1.018 110 S CA -0.056 57.977 58.200 -0.278 0.000 0.911 110 S CB 0.217 63.271 63.200 -0.244 0.000 0.818 110 S HN 0.322 nan 8.310 nan 0.000 0.497 111 L N -0.056 120.874 121.223 -0.488 0.000 2.500 111 L HA 0.408 4.748 4.340 0.000 0.000 0.219 111 L C 2.273 178.934 176.870 -0.348 0.000 1.057 111 L CA 0.633 55.185 54.840 -0.480 0.000 0.854 111 L CB -0.296 41.262 42.059 -0.835 0.000 1.078 111 L HN 0.270 nan 8.230 nan 0.000 0.480 112 A N 0.513 123.068 122.820 -0.441 0.000 1.909 112 A HA 0.112 4.432 4.320 0.000 0.000 0.210 112 A C 2.069 179.620 177.584 -0.056 0.000 1.273 112 A CA 0.312 52.253 52.037 -0.160 0.000 0.654 112 A CB -0.380 18.391 19.000 -0.381 0.000 0.945 112 A HN 0.153 nan 8.150 nan 0.000 0.471 113 I N 0.518 121.019 120.570 -0.116 0.000 2.248 113 I HA -0.182 3.988 4.170 0.000 0.000 0.248 113 I C -0.775 175.328 176.117 -0.022 0.000 1.107 113 I CA 1.350 62.627 61.300 -0.038 0.000 1.373 113 I CB -1.086 36.873 38.000 -0.067 0.000 1.055 113 I HN 0.216 nan 8.210 nan 0.000 0.418 114 P HA -0.090 nan 4.420 nan 0.000 0.222 114 P C 1.375 178.677 177.300 0.003 0.000 1.147 114 P CA 1.228 64.311 63.100 -0.029 0.000 0.790 114 P CB 0.079 31.749 31.700 -0.049 0.000 0.780 115 S N -1.582 114.132 115.700 0.024 0.000 2.535 115 S HA 0.169 4.639 4.470 0.000 0.000 0.214 115 S C 0.755 175.392 174.600 0.062 0.000 0.980 115 S CA 0.106 58.336 58.200 0.050 0.000 0.907 115 S CB -0.187 63.061 63.200 0.080 0.000 0.790 115 S HN 0.048 nan 8.310 nan 0.000 0.510 116 L N 0.326 121.587 121.223 0.063 0.000 2.332 116 L HA 0.679 5.019 4.340 0.000 0.000 0.269 116 L C 0.208 177.107 176.870 0.048 0.000 1.016 116 L CA -0.487 54.396 54.840 0.071 0.000 0.809 116 L CB 1.730 43.853 42.059 0.106 0.000 1.280 116 L HN -0.075 nan 8.230 nan 0.000 0.447 117 T N -0.872 113.710 114.554 0.047 0.000 2.816 117 T HA 0.613 4.963 4.350 0.000 0.000 0.299 117 T C 0.166 174.889 174.700 0.038 0.000 1.230 117 T CA 0.451 62.572 62.100 0.035 0.000 1.007 117 T CB 1.459 70.344 68.868 0.028 0.000 1.289 117 T HN 1.051 nan 8.240 nan 0.000 0.508 118 G N 1.856 110.675 108.800 0.031 0.000 2.627 118 G HA2 -0.175 3.785 3.960 0.000 0.000 0.312 118 G HA3 -0.175 3.785 3.960 0.000 0.000 0.312 118 G C 1.400 176.324 174.900 0.040 0.000 1.299 118 G CA 1.209 46.328 45.100 0.031 0.000 0.989 118 G HN 1.728 nan 8.290 nan 0.000 0.547 119 A N -1.839 121.005 122.820 0.041 0.000 1.927 119 A HA -0.107 4.213 4.320 0.000 0.000 0.220 119 A C 2.642 180.266 177.584 0.066 0.000 1.185 119 A CA 3.518 55.586 52.037 0.051 0.000 0.639 119 A CB -0.404 18.624 19.000 0.047 0.000 0.820 119 A HN 0.676 nan 8.150 nan 0.000 0.451 120 M N -0.710 118.929 119.600 0.065 0.000 2.117 120 M HA -0.126 4.354 4.480 0.000 0.000 0.262 120 M C 2.524 178.882 176.300 0.097 0.000 1.065 120 M CA 1.636 56.985 55.300 0.081 0.000 1.114 120 M CB -1.478 31.168 32.600 0.075 0.000 1.361 120 M HN 0.512 nan 8.290 nan 0.000 0.408 121 A N -0.581 122.286 122.820 0.079 0.000 1.930 121 A HA -0.123 4.197 4.320 0.000 0.000 0.217 121 A C 2.297 179.920 177.584 0.065 0.000 1.175 121 A CA 2.129 54.210 52.037 0.073 0.000 0.627 121 A CB -1.000 18.029 19.000 0.047 0.000 0.815 121 A HN 0.473 nan 8.150 nan 0.000 0.443 122 T N -0.034 114.557 114.554 0.061 0.000 2.857 122 T HA 0.085 4.435 4.350 0.000 0.000 0.266 122 T C 2.208 176.955 174.700 0.079 0.000 1.048 122 T CA 1.274 63.409 62.100 0.058 0.000 1.139 122 T CB -0.311 68.589 68.868 0.053 0.000 0.874 122 T HN 0.567 nan 8.240 nan 0.000 0.455 123 A N 1.491 124.372 122.820 0.101 0.000 1.898 123 A HA 0.202 4.522 4.320 0.000 0.000 0.216 123 A C 2.639 180.258 177.584 0.059 0.000 1.181 123 A CA 1.712 53.830 52.037 0.135 0.000 0.620 123 A CB -1.087 18.013 19.000 0.167 0.000 0.819 123 A HN 0.482 nan 8.150 nan 0.000 0.442 124 A N 0.018 122.896 122.820 0.097 0.000 1.908 124 A HA 0.093 4.413 4.320 0.000 0.000 0.218 124 A C 2.493 180.128 177.584 0.085 0.000 1.181 124 A CA 2.224 54.373 52.037 0.185 0.000 0.627 124 A CB -1.034 18.155 19.000 0.315 0.000 0.818 124 A HN 1.109 nan 8.150 nan 0.000 0.445 125 A N -0.288 122.557 122.820 0.042 0.000 1.933 125 A HA 0.147 4.467 4.320 0.000 0.000 0.218 125 A C 2.461 180.045 177.584 -0.001 0.000 1.175 125 A CA 2.065 54.102 52.037 0.000 0.000 0.628 125 A CB -0.892 18.109 19.000 0.001 0.000 0.814 125 A HN 1.073 nan 8.150 nan 0.000 0.444 126 A N -0.563 122.272 122.820 0.026 0.000 1.930 126 A HA 0.049 4.369 4.320 0.000 0.000 0.217 126 A C 2.167 179.756 177.584 0.008 0.000 1.175 126 A CA 1.581 53.658 52.037 0.067 0.000 0.627 126 A CB -0.826 18.301 19.000 0.211 0.000 0.815 126 A HN 0.392 nan 8.150 nan 0.000 0.443 127 V N -0.002 119.787 119.914 -0.208 0.000 2.392 127 V HA -0.261 3.859 4.120 0.000 0.000 0.249 127 V C 2.911 179.030 176.094 0.042 0.000 1.059 127 V CA 1.808 63.903 62.300 -0.342 0.000 1.051 127 V CB -1.190 30.335 31.823 -0.496 0.000 0.658 127 V HN 0.591 nan 8.190 nan 0.000 0.455 128 A N -0.556 122.297 122.820 0.054 0.000 2.172 128 A HA -0.140 4.180 4.320 0.000 0.000 0.216 128 A C 2.106 179.715 177.584 0.041 0.000 1.154 128 A CA 1.260 53.346 52.037 0.081 0.000 0.701 128 A CB -0.330 18.622 19.000 -0.080 0.000 0.789 128 A HN 0.603 nan 8.150 nan 0.000 0.465 129 K N -0.538 119.855 120.400 -0.012 0.000 2.374 129 K HA 0.213 4.533 4.320 0.000 0.000 0.196 129 K C -0.397 176.143 176.600 -0.101 0.000 1.023 129 K CA -0.113 56.128 56.287 -0.076 0.000 1.103 129 K CB 0.641 33.102 32.500 -0.066 0.000 0.848 129 K HN 0.244 nan 8.250 nan 0.000 0.528 130 V N 4.948 124.805 119.914 -0.096 0.000 2.488 130 V HA 0.090 4.210 4.120 0.000 0.000 0.277 130 V C -2.044 173.924 176.094 -0.209 0.000 1.046 130 V CA -1.797 60.348 62.300 -0.259 0.000 0.986 130 V CB 0.643 32.125 31.823 -0.569 0.000 0.989 130 V HN 0.120 nan 8.190 nan 0.000 0.475 131 P HA 0.186 nan 4.420 nan 0.000 0.271 131 P C -0.530 176.749 177.300 -0.035 0.000 1.226 131 P CA 0.104 63.129 63.100 -0.126 0.000 0.765 131 P CB 1.020 32.658 31.700 -0.104 0.000 0.835 132 S N 2.705 118.435 115.700 0.049 0.000 2.632 132 S HA 0.651 5.121 4.470 0.000 0.000 0.289 132 S C -0.502 174.214 174.600 0.194 0.000 1.115 132 S CA -0.754 57.590 58.200 0.241 0.000 0.889 132 S CB 0.774 64.081 63.200 0.177 0.000 1.116 132 S HN 0.108 nan 8.310 nan 0.000 0.486 133 F N 1.470 121.498 119.950 0.130 0.000 2.399 133 F HA 0.414 4.941 4.527 -0.000 0.000 0.342 133 F C 0.668 176.581 175.800 0.189 0.000 1.106 133 F CA -0.818 57.217 58.000 0.058 0.000 1.196 133 F CB 1.085 40.059 39.000 -0.045 0.000 1.163 133 F HN 0.586 nan 8.300 nan 0.000 0.547 134 M N 4.031 123.779 119.600 0.246 0.000 2.108 134 M HA 0.297 4.777 4.480 0.000 0.000 0.354 134 M C -1.677 174.889 176.300 0.443 0.000 1.229 134 M CA -0.438 55.092 55.300 0.383 0.000 1.081 134 M CB 0.592 33.411 32.600 0.364 0.000 1.606 134 M HN 0.535 nan 8.290 nan 0.000 0.467 135 W N 6.134 127.567 121.300 0.222 0.000 2.322 135 W HA 0.357 5.017 4.660 -0.000 0.000 0.307 135 W C -0.690 175.951 176.519 0.205 0.000 1.220 135 W CA -0.410 57.072 57.345 0.228 0.000 1.210 135 W CB 0.472 30.044 29.460 0.187 0.000 1.223 135 W HN 0.533 nan 8.180 nan 0.000 0.511 136 L N 5.259 126.742 121.223 0.433 0.000 2.598 136 L HA 0.086 4.426 4.340 0.000 0.000 0.241 136 L C 1.206 178.344 176.870 0.447 0.000 1.244 136 L CA -0.191 54.866 54.840 0.361 0.000 1.198 136 L CB -0.278 41.958 42.059 0.295 0.000 1.448 136 L HN 0.507 nan 8.230 nan 0.000 0.406 137 D N -0.687 119.971 120.400 0.429 0.000 2.363 137 D HA -0.052 4.588 4.640 0.000 0.000 0.220 137 D C 0.681 177.050 176.300 0.115 0.000 0.994 137 D CA 0.395 54.622 54.000 0.378 0.000 0.890 137 D CB 0.214 41.294 40.800 0.467 0.000 0.906 137 D HN 0.418 nan 8.370 nan 0.000 0.530 138 T N -3.628 110.998 114.554 0.120 0.000 2.868 138 T HA 0.323 4.673 4.350 0.000 0.000 0.306 138 T C 0.497 175.278 174.700 0.135 0.000 1.224 138 T CA -0.905 61.205 62.100 0.017 0.000 1.012 138 T CB 1.552 70.427 68.868 0.011 0.000 1.221 138 T HN -0.120 nan 8.240 nan 0.000 0.499 139 L N 0.893 122.192 121.223 0.126 0.000 2.191 139 L HA 0.135 4.475 4.340 0.000 0.000 0.212 139 L C 1.719 178.679 176.870 0.150 0.000 1.103 139 L CA 1.909 56.900 54.840 0.252 0.000 0.769 139 L CB -0.902 41.323 42.059 0.276 0.000 0.908 139 L HN 0.795 nan 8.230 nan 0.000 0.438 140 D N -0.689 119.770 120.400 0.099 0.000 2.310 140 D HA -0.118 4.522 4.640 0.000 0.000 0.212 140 D C 1.858 178.201 176.300 0.072 0.000 0.965 140 D CA 0.609 54.655 54.000 0.076 0.000 0.879 140 D CB 0.101 40.939 40.800 0.063 0.000 0.921 140 D HN 0.218 nan 8.370 nan 0.000 0.510 141 K N -0.301 120.150 120.400 0.085 0.000 2.365 141 K HA 0.012 4.332 4.320 0.000 0.000 0.197 141 K C 1.983 178.598 176.600 0.026 0.000 1.042 141 K CA 0.624 56.946 56.287 0.058 0.000 0.987 141 K CB -0.425 32.124 32.500 0.082 0.000 0.779 141 K HN 0.316 nan 8.250 nan 0.000 0.484 142 T N -0.536 114.038 114.554 0.033 0.000 2.759 142 T HA -0.083 4.267 4.350 0.000 0.000 0.269 142 T C -1.086 173.575 174.700 -0.065 0.000 1.042 142 T CA 0.680 62.755 62.100 -0.042 0.000 1.140 142 T CB -1.166 67.676 68.868 -0.043 0.000 0.864 142 T HN 0.024 nan 8.240 nan 0.000 0.455 143 P HA 0.146 nan 4.420 nan 0.000 0.221 143 P C 1.564 178.847 177.300 -0.029 0.000 1.150 143 P CA 0.587 63.676 63.100 -0.019 0.000 0.800 143 P CB -0.214 31.493 31.700 0.012 0.000 0.787 144 L N -1.738 119.474 121.223 -0.018 0.000 2.156 144 L HA -0.079 4.261 4.340 0.000 0.000 0.208 144 L C 2.491 179.337 176.870 -0.040 0.000 1.095 144 L CA 1.096 55.938 54.840 0.003 0.000 0.770 144 L CB -0.573 41.498 42.059 0.020 0.000 0.914 144 L HN 0.044 nan 8.230 nan 0.000 0.439 145 M N 0.090 119.599 119.600 -0.151 0.000 2.067 145 M HA -0.269 4.211 4.480 0.000 0.000 0.260 145 M C 2.213 178.295 176.300 -0.363 0.000 1.069 145 M CA 2.045 57.109 55.300 -0.394 0.000 1.117 145 M CB -0.143 32.080 32.600 -0.629 0.000 1.334 145 M HN 0.225 nan 8.290 nan 0.000 0.407 146 E N -0.187 119.844 120.200 -0.282 0.000 2.110 146 E HA -0.300 4.050 4.350 0.000 0.000 0.193 146 E C 2.032 178.464 176.600 -0.281 0.000 0.988 146 E CA 1.611 57.825 56.400 -0.311 0.000 0.804 146 E CB -0.242 29.387 29.700 -0.118 0.000 0.745 146 E HN 0.719 nan 8.360 nan 0.000 0.458 147 Q N -0.230 119.491 119.800 -0.131 0.000 2.096 147 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 147 Q C 1.941 177.889 176.000 -0.086 0.000 0.982 147 Q CA 2.176 57.939 55.803 -0.066 0.000 0.850 147 Q CB -0.013 28.730 28.738 0.008 0.000 0.901 147 Q HN 0.277 nan 8.270 nan 0.000 0.422 148 T N 1.199 115.722 114.554 -0.052 0.000 2.746 148 T HA -0.109 4.241 4.350 0.000 0.000 0.267 148 T C 1.768 176.311 174.700 -0.261 0.000 1.039 148 T CA 1.135 63.225 62.100 -0.017 0.000 1.142 148 T CB -0.148 68.862 68.868 0.238 0.000 0.866 148 T HN 0.243 nan 8.240 nan 0.000 0.444 149 L N 0.633 121.651 121.223 -0.341 0.000 2.141 149 L HA -0.014 4.326 4.340 0.000 0.000 0.209 149 L C 2.971 179.498 176.870 -0.570 0.000 1.094 149 L CA 0.926 55.431 54.840 -0.558 0.000 0.763 149 L CB -0.578 40.919 42.059 -0.936 0.000 0.908 149 L HN 0.237 nan 8.230 nan 0.000 0.437 150 A N -0.175 122.362 122.820 -0.473 0.000 1.898 150 A HA -0.212 4.108 4.320 0.000 0.000 0.216 150 A C 1.916 179.412 177.584 -0.146 0.000 1.181 150 A CA 1.823 53.773 52.037 -0.145 0.000 0.620 150 A CB -0.432 18.544 19.000 -0.041 0.000 0.819 150 A HN 0.315 nan 8.150 nan 0.000 0.442 151 D N 0.076 120.343 120.400 -0.221 0.000 2.117 151 D HA -0.106 4.534 4.640 0.000 0.000 0.197 151 D C 1.834 177.818 176.300 -0.527 0.000 0.987 151 D CA 1.108 54.964 54.000 -0.240 0.000 0.829 151 D CB -0.300 40.432 40.800 -0.113 0.000 0.961 151 D HN 0.532 nan 8.370 nan 0.000 0.460 152 I N 0.307 120.396 120.570 -0.802 0.000 2.252 152 I HA -0.210 3.960 4.170 0.000 0.000 0.245 152 I C 2.538 178.475 176.117 -0.299 0.000 1.102 152 I CA 0.656 61.451 61.300 -0.843 0.000 1.385 152 I CB -0.118 37.427 38.000 -0.757 0.000 1.064 152 I HN -0.102 nan 8.210 nan 0.000 0.414 153 R N 0.713 121.115 120.500 -0.164 0.000 2.091 153 R HA -0.173 4.167 4.340 0.000 0.000 0.238 153 R C 2.258 178.552 176.300 -0.010 0.000 1.136 153 R CA 2.231 58.324 56.100 -0.013 0.000 0.959 153 R CB -0.399 29.965 30.300 0.107 0.000 0.856 153 R HN 0.227 nan 8.270 nan 0.000 0.437 154 T N 0.185 114.720 114.554 -0.032 0.000 2.708 154 T HA -0.113 4.237 4.350 0.000 0.000 0.266 154 T C 1.788 176.509 174.700 0.035 0.000 1.037 154 T CA 1.404 63.508 62.100 0.005 0.000 1.146 154 T CB -0.399 68.473 68.868 0.006 0.000 0.865 154 T HN 0.477 nan 8.240 nan 0.000 0.435 155 A N 2.178 125.013 122.820 0.025 0.000 1.972 155 A HA -0.124 4.196 4.320 0.000 0.000 0.219 155 A C 2.139 179.849 177.584 0.211 0.000 1.169 155 A CA 1.406 53.543 52.037 0.166 0.000 0.635 155 A CB -0.499 18.640 19.000 0.232 0.000 0.810 155 A HN 0.376 nan 8.150 nan 0.000 0.446 156 N N -0.728 118.053 118.700 0.134 0.000 2.457 156 N HA -0.043 4.697 4.740 0.000 0.000 0.180 156 N C 1.443 176.987 175.510 0.056 0.000 1.050 156 N CA 1.047 54.155 53.050 0.098 0.000 0.906 156 N CB -0.083 38.439 38.487 0.058 0.000 0.968 156 N HN 0.430 nan 8.380 nan 0.000 0.445 157 K N 1.136 121.567 120.400 0.052 0.000 2.228 157 K HA 0.158 4.478 4.320 0.000 0.000 0.202 157 K C 0.571 177.196 176.600 0.042 0.000 1.051 157 K CA 0.831 57.140 56.287 0.037 0.000 0.960 157 K CB -0.001 32.517 32.500 0.031 0.000 0.743 157 K HN 0.221 nan 8.250 nan 0.000 0.458 158 N N -0.674 118.063 118.700 0.063 0.000 2.322 158 N HA 0.119 4.859 4.740 0.000 0.000 0.216 158 N C -0.101 175.447 175.510 0.062 0.000 1.144 158 N CA 0.326 53.414 53.050 0.063 0.000 0.830 158 N CB 0.722 39.258 38.487 0.081 0.000 1.034 158 N HN 0.331 nan 8.380 nan 0.000 0.484 159 G N 0.053 108.881 108.800 0.047 0.000 2.144 159 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 159 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 159 G C 0.344 175.248 174.900 0.008 0.000 0.988 159 G CA -0.310 44.804 45.100 0.025 0.000 0.659 159 G HN 0.473 nan 8.290 nan 0.000 0.522 160 G N -0.653 108.174 108.800 0.044 0.000 2.537 160 G HA2 0.474 4.434 3.960 0.000 0.000 0.273 160 G HA3 0.474 4.434 3.960 0.000 0.000 0.273 160 G C 0.144 174.954 174.900 -0.149 0.000 1.189 160 G CA 0.135 45.212 45.100 -0.037 0.000 0.881 160 G HN 0.490 nan 8.290 nan 0.000 0.535 161 N N -0.663 117.792 118.700 -0.408 0.000 2.622 161 N HA 0.163 4.903 4.740 0.000 0.000 0.304 161 N C -1.262 174.083 175.510 -0.274 0.000 1.844 161 N CA -0.524 52.377 53.050 -0.249 0.000 0.886 161 N CB 0.069 38.436 38.487 -0.201 0.000 1.366 161 N HN 0.381 nan 8.380 nan 0.000 0.491 162 Y N 0.529 120.854 120.300 0.042 0.000 2.301 162 Y HA 0.616 5.166 4.550 0.000 0.000 0.328 162 Y C 0.842 176.727 175.900 -0.024 0.000 1.242 162 Y CA -0.673 57.467 58.100 0.065 0.000 1.323 162 Y CB 1.057 39.646 38.460 0.215 0.000 1.266 162 Y HN 0.141 nan 8.280 nan 0.000 0.527 163 A N 0.889 123.792 122.820 0.137 0.000 2.386 163 A HA 0.735 5.055 4.320 0.000 0.000 0.311 163 A C -0.015 177.514 177.584 -0.092 0.000 1.068 163 A CA -0.359 51.657 52.037 -0.033 0.000 0.743 163 A CB 0.711 19.629 19.000 -0.137 0.000 1.258 163 A HN 0.885 nan 8.150 nan 0.000 0.429 164 G N 0.203 108.904 108.800 -0.165 0.000 2.444 164 G HA2 0.525 4.485 3.960 0.000 0.000 0.268 164 G HA3 0.525 4.485 3.960 0.000 0.000 0.268 164 G C -0.554 173.966 174.900 -0.633 0.000 1.203 164 G CA -0.263 44.622 45.100 -0.357 0.000 0.835 164 G HN 0.718 nan 8.290 nan 0.000 0.543 165 Q N 0.421 119.543 119.800 -1.130 0.000 2.290 165 Q HA 0.478 4.818 4.340 0.000 0.000 0.269 165 Q C -1.550 173.711 176.000 -1.232 0.000 1.016 165 Q CA -0.303 54.777 55.803 -1.205 0.000 0.754 165 Q CB 2.162 29.970 28.738 -1.550 0.000 1.247 165 Q HN 0.480 nan 8.270 nan 0.000 0.451 166 F N 0.171 120.098 119.950 -0.038 0.000 2.613 166 F HA 0.593 5.120 4.527 0.000 0.000 0.314 166 F C -0.332 175.577 175.800 0.181 0.000 1.075 166 F CA -1.124 56.935 58.000 0.100 0.000 0.945 166 F CB 1.476 40.495 39.000 0.032 0.000 1.310 166 F HN 0.090 nan 8.300 nan 0.000 0.467 167 V N 2.494 122.526 119.914 0.197 0.000 2.448 167 V HA 0.451 4.571 4.120 0.000 0.000 0.295 167 V C -0.590 175.563 176.094 0.098 0.000 1.025 167 V CA -0.923 61.310 62.300 -0.111 0.000 0.859 167 V CB 1.583 32.833 31.823 -0.955 0.000 0.988 167 V HN 0.530 nan 8.190 nan 0.000 0.431 168 V N 5.782 125.792 119.914 0.160 0.000 2.408 168 V HA 0.386 4.506 4.120 0.000 0.000 0.267 168 V C -0.461 175.896 176.094 0.440 0.000 1.047 168 V CA -0.043 62.456 62.300 0.331 0.000 0.937 168 V CB 0.614 32.608 31.823 0.285 0.000 0.999 168 V HN 0.749 nan 8.190 nan 0.000 0.472 169 F N 4.811 124.948 119.950 0.311 0.000 3.065 169 F HA 0.493 5.020 4.527 0.000 0.000 0.383 169 F C -0.276 175.617 175.800 0.155 0.000 1.259 169 F CA -0.663 57.482 58.000 0.241 0.000 1.217 169 F CB 1.050 40.249 39.000 0.333 0.000 2.042 169 F HN 0.486 nan 8.300 nan 0.000 0.641 170 D N 3.501 123.852 120.400 -0.081 0.000 2.881 170 D HA 0.211 4.851 4.640 0.000 0.000 0.325 170 D C -0.269 176.032 176.300 0.002 0.000 1.621 170 D CA 0.165 53.979 54.000 -0.310 0.000 0.785 170 D CB 0.298 40.586 40.800 -0.853 0.000 1.233 170 D HN 0.336 nan 8.370 nan 0.000 0.447 171 L N 1.859 123.020 121.223 -0.103 0.000 2.483 171 L HA 0.227 4.567 4.340 0.000 0.000 0.276 171 L C -1.688 175.138 176.870 -0.074 0.000 1.213 171 L CA -0.918 53.743 54.840 -0.298 0.000 0.843 171 L CB 0.325 42.080 42.059 -0.508 0.000 1.107 171 L HN 0.016 nan 8.230 nan 0.000 0.487 172 P HA 0.038 nan 4.420 nan 0.000 0.275 172 P C -0.788 176.587 177.300 0.126 0.000 1.227 172 P CA -0.112 63.053 63.100 0.109 0.000 0.781 172 P CB 0.726 32.476 31.700 0.085 0.000 0.906 173 D N -1.052 119.408 120.400 0.099 0.000 2.699 173 D HA -0.182 4.458 4.640 0.000 0.000 0.239 173 D C 0.466 176.868 176.300 0.169 0.000 1.136 173 D CA 0.944 55.004 54.000 0.100 0.000 0.668 173 D CB -1.205 39.637 40.800 0.070 0.000 1.060 173 D HN 0.469 nan 8.370 nan 0.000 0.429 174 R N 0.610 121.149 120.500 0.066 0.000 2.694 174 R HA 0.165 4.505 4.340 0.000 0.000 0.268 174 R C 0.336 176.678 176.300 0.069 0.000 1.061 174 R CA 0.266 56.364 56.100 -0.004 0.000 1.133 174 R CB 0.389 30.543 30.300 -0.243 0.000 1.020 174 R HN 0.155 nan 8.270 nan 0.000 0.475 175 D N 1.539 122.010 120.400 0.120 0.000 2.697 175 D HA -0.192 4.448 4.640 0.000 0.000 0.238 175 D C 1.063 177.435 176.300 0.121 0.000 1.152 175 D CA 0.985 55.066 54.000 0.135 0.000 0.666 175 D CB -1.000 39.857 40.800 0.096 0.000 1.037 175 D HN 0.653 nan 8.370 nan 0.000 0.423 176 c N -0.646 118.068 118.600 0.190 0.000 2.410 176 c HA 0.206 4.776 4.570 0.000 0.000 0.281 176 c C 2.556 176.687 174.090 0.069 0.000 1.318 176 c CA 0.937 57.334 56.329 0.113 0.000 1.776 176 c CB -1.252 41.300 42.510 0.070 0.000 1.942 176 c HN 0.649 nan 8.230 nan 0.000 0.508 177 A N 0.385 123.250 122.820 0.075 0.000 2.178 177 A HA 0.693 5.013 4.320 0.000 0.000 0.211 177 A C 1.292 178.887 177.584 0.018 0.000 1.157 177 A CA 0.918 52.979 52.037 0.041 0.000 0.780 177 A CB -0.422 18.603 19.000 0.042 0.000 0.828 177 A HN 0.987 nan 8.150 nan 0.000 0.476 178 A N -1.431 121.392 122.820 0.004 0.000 2.464 178 A HA 0.794 5.114 4.320 0.000 0.000 0.268 178 A C 0.220 177.839 177.584 0.058 0.000 1.244 178 A CA -0.334 51.720 52.037 0.028 0.000 0.871 178 A CB 0.443 19.381 19.000 -0.103 0.000 1.400 178 A HN 0.258 nan 8.150 nan 0.000 0.455 179 L N -1.423 119.856 121.223 0.093 0.000 3.076 179 L HA 0.230 4.570 4.340 0.000 0.000 0.271 179 L C 2.201 179.126 176.870 0.092 0.000 1.152 179 L CA 0.892 55.780 54.840 0.080 0.000 0.996 179 L CB 0.179 42.279 42.059 0.068 0.000 1.453 179 L HN 0.738 nan 8.230 nan 0.000 0.571 180 A N -0.336 122.565 122.820 0.136 0.000 1.969 180 A HA -0.038 4.282 4.320 0.000 0.000 0.218 180 A C 1.857 179.509 177.584 0.114 0.000 1.169 180 A CA 1.557 53.683 52.037 0.149 0.000 0.635 180 A CB -0.147 19.014 19.000 0.270 0.000 0.810 180 A HN 0.257 nan 8.150 nan 0.000 0.445 181 S N 0.205 115.963 115.700 0.096 0.000 2.624 181 S HA 0.160 4.630 4.470 0.000 0.000 0.246 181 S C 0.149 174.782 174.600 0.056 0.000 1.072 181 S CA -0.674 57.591 58.200 0.108 0.000 1.045 181 S CB -0.525 62.794 63.200 0.199 0.000 0.851 181 S HN 0.619 nan 8.310 nan 0.000 0.480 182 N N 2.249 120.970 118.700 0.036 0.000 2.407 182 N HA 0.231 4.971 4.740 0.000 0.000 0.250 182 N C 0.597 176.081 175.510 -0.042 0.000 1.236 182 N CA 0.652 53.704 53.050 0.003 0.000 0.879 182 N CB 0.425 38.923 38.487 0.020 0.000 1.088 182 N HN 0.323 nan 8.380 nan 0.000 0.450 183 G N 1.254 109.997 108.800 -0.094 0.000 2.557 183 G HA2 0.169 4.129 3.960 0.000 0.000 0.302 183 G HA3 0.169 4.129 3.960 0.000 0.000 0.302 183 G C 0.457 175.260 174.900 -0.160 0.000 1.311 183 G CA -0.216 44.787 45.100 -0.162 0.000 1.030 183 G HN 0.797 nan 8.290 nan 0.000 0.509 184 E N -1.574 118.447 120.200 -0.297 0.000 2.347 184 E HA -0.030 4.320 4.350 0.000 0.000 0.196 184 E C -0.560 175.863 176.600 -0.295 0.000 1.008 184 E CA 0.542 56.731 56.400 -0.352 0.000 0.852 184 E CB -0.106 29.270 29.700 -0.540 0.000 0.783 184 E HN 0.353 nan 8.360 nan 0.000 0.505 185 Y N 1.511 121.787 120.300 -0.039 0.000 2.387 185 Y HA 0.391 4.941 4.550 0.000 0.000 0.336 185 Y C 0.124 176.017 175.900 -0.011 0.000 1.067 185 Y CA -1.667 56.422 58.100 -0.018 0.000 1.114 185 Y CB 2.005 40.459 38.460 -0.011 0.000 1.208 185 Y HN -0.005 nan 8.280 nan 0.000 0.458 186 S N 1.493 117.302 115.700 0.180 0.000 2.521 186 S HA 0.513 4.983 4.470 0.000 0.000 0.295 186 S C 0.501 175.142 174.600 0.068 0.000 1.098 186 S CA -0.803 57.454 58.200 0.095 0.000 0.999 186 S CB 0.985 64.223 63.200 0.064 0.000 1.034 186 S HN 0.661 nan 8.310 nan 0.000 0.483 187 I N 1.809 122.406 120.570 0.044 0.000 2.194 187 I HA -0.229 3.941 4.170 0.000 0.000 0.246 187 I C 2.846 178.969 176.117 0.010 0.000 1.093 187 I CA 1.768 63.080 61.300 0.019 0.000 1.355 187 I CB -0.669 37.332 38.000 0.003 0.000 1.046 187 I HN 0.886 nan 8.210 nan 0.000 0.413 188 A N -0.419 122.408 122.820 0.013 0.000 1.978 188 A HA -0.240 4.080 4.320 0.000 0.000 0.220 188 A C 1.356 178.948 177.584 0.013 0.000 1.170 188 A CA 1.778 53.820 52.037 0.009 0.000 0.636 188 A CB -0.393 18.614 19.000 0.011 0.000 0.810 188 A HN 0.405 nan 8.150 nan 0.000 0.448 189 D N -1.210 119.204 120.400 0.024 0.000 2.736 189 D HA 0.412 5.052 4.640 0.000 0.000 0.293 189 D C 0.867 177.177 176.300 0.017 0.000 1.241 189 D CA 0.385 54.400 54.000 0.025 0.000 0.965 189 D CB -0.674 40.152 40.800 0.042 0.000 0.992 189 D HN 0.448 nan 8.370 nan 0.000 0.510 190 G N 1.205 110.002 108.800 -0.004 0.000 2.283 190 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 190 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 190 G C 1.222 176.088 174.900 -0.057 0.000 1.029 190 G CA 0.412 45.495 45.100 -0.029 0.000 0.840 190 G HN 0.595 nan 8.290 nan 0.000 0.505 191 G N -0.644 108.140 108.800 -0.027 0.000 2.440 191 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 191 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 191 G C 1.789 176.650 174.900 -0.064 0.000 1.154 191 G CA 1.804 46.885 45.100 -0.032 0.000 0.767 191 G HN 0.859 nan 8.290 nan 0.000 0.552 192 V N 1.470 121.360 119.914 -0.040 0.000 2.343 192 V HA -0.117 4.003 4.120 0.000 0.000 0.247 192 V C 3.318 179.374 176.094 -0.063 0.000 1.051 192 V CA 2.015 64.296 62.300 -0.030 0.000 1.036 192 V CB -0.837 30.964 31.823 -0.037 0.000 0.654 192 V HN 0.481 nan 8.190 nan 0.000 0.451 193 A N -0.383 122.378 122.820 -0.098 0.000 1.933 193 A HA -0.176 4.144 4.320 0.000 0.000 0.218 193 A C 2.262 179.748 177.584 -0.164 0.000 1.175 193 A CA 1.495 53.456 52.037 -0.126 0.000 0.628 193 A CB -0.366 18.575 19.000 -0.099 0.000 0.814 193 A HN 0.404 nan 8.150 nan 0.000 0.444 194 K N -1.242 119.010 120.400 -0.247 0.000 2.097 194 K HA -0.123 4.197 4.320 0.000 0.000 0.205 194 K C 1.800 178.151 176.600 -0.415 0.000 1.050 194 K CA 1.442 57.450 56.287 -0.465 0.000 0.938 194 K CB -0.761 31.158 32.500 -0.969 0.000 0.718 194 K HN 0.651 nan 8.250 nan 0.000 0.442 195 Y N 2.397 122.477 120.300 -0.367 0.000 2.145 195 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 195 Y C 2.018 177.950 175.900 0.053 0.000 1.145 195 Y CA 1.742 59.781 58.100 -0.102 0.000 1.148 195 Y CB 0.016 38.453 38.460 -0.039 0.000 0.981 195 Y HN -0.022 nan 8.280 nan 0.000 0.507 196 K N -0.231 120.134 120.400 -0.058 0.000 2.103 196 K HA -0.241 4.079 4.320 0.000 0.000 0.207 196 K C 1.929 178.507 176.600 -0.038 0.000 1.048 196 K CA 1.558 57.715 56.287 -0.217 0.000 0.930 196 K CB -0.352 31.763 32.500 -0.642 0.000 0.716 196 K HN 0.315 nan 8.250 nan 0.000 0.444 197 N N 0.539 119.199 118.700 -0.066 0.000 2.166 197 N HA -0.224 4.516 4.740 0.000 0.000 0.186 197 N C 1.733 177.252 175.510 0.015 0.000 1.019 197 N CA 1.107 54.145 53.050 -0.020 0.000 0.856 197 N CB -0.195 38.267 38.487 -0.041 0.000 0.993 197 N HN 0.242 nan 8.380 nan 0.000 0.426 198 Y N 0.709 120.924 120.300 -0.142 0.000 2.145 198 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 198 Y C 1.907 177.716 175.900 -0.152 0.000 1.145 198 Y CA 1.479 59.504 58.100 -0.127 0.000 1.148 198 Y CB -0.330 38.033 38.460 -0.161 0.000 0.981 198 Y HN 0.062 nan 8.280 nan 0.000 0.507 199 I N 0.761 121.167 120.570 -0.274 0.000 2.286 199 I HA -0.271 3.899 4.170 0.000 0.000 0.248 199 I C 1.845 177.869 176.117 -0.156 0.000 1.115 199 I CA 1.559 62.696 61.300 -0.271 0.000 1.392 199 I CB -1.329 36.670 38.000 -0.002 0.000 1.065 199 I HN 0.307 nan 8.210 nan 0.000 0.418 200 D N 0.601 120.988 120.400 -0.021 0.000 2.123 200 D HA -0.149 4.491 4.640 0.000 0.000 0.196 200 D C 2.157 178.410 176.300 -0.078 0.000 0.992 200 D CA 1.615 55.605 54.000 -0.017 0.000 0.833 200 D CB -0.364 40.459 40.800 0.039 0.000 0.954 200 D HN 0.256 nan 8.370 nan 0.000 0.455 201 T N 1.054 115.546 114.554 -0.103 0.000 2.720 201 T HA -0.083 4.267 4.350 0.000 0.000 0.268 201 T C 2.200 176.804 174.700 -0.159 0.000 1.037 201 T CA 0.611 62.645 62.100 -0.109 0.000 1.144 201 T CB -0.159 68.654 68.868 -0.092 0.000 0.864 201 T HN 0.179 nan 8.240 nan 0.000 0.444 202 I N 0.446 120.863 120.570 -0.255 0.000 2.252 202 I HA -0.103 4.067 4.170 0.000 0.000 0.245 202 I C 2.817 178.829 176.117 -0.174 0.000 1.102 202 I CA 1.038 62.178 61.300 -0.266 0.000 1.385 202 I CB -0.361 37.412 38.000 -0.379 0.000 1.064 202 I HN 0.118 nan 8.210 nan 0.000 0.414 203 R N 0.909 121.320 120.500 -0.150 0.000 2.081 203 R HA -0.186 4.154 4.340 0.000 0.000 0.235 203 R C 2.340 178.595 176.300 -0.076 0.000 1.131 203 R CA 1.329 57.365 56.100 -0.108 0.000 0.960 203 R CB -0.020 30.212 30.300 -0.113 0.000 0.856 203 R HN 0.375 nan 8.270 nan 0.000 0.436 204 Q N 0.447 120.205 119.800 -0.071 0.000 2.135 204 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 204 Q C 2.242 178.227 176.000 -0.025 0.000 0.981 204 Q CA 1.460 57.235 55.803 -0.047 0.000 0.856 204 Q CB -0.288 28.425 28.738 -0.041 0.000 0.902 204 Q HN 0.487 nan 8.270 nan 0.000 0.425 205 I N 0.262 120.815 120.570 -0.029 0.000 2.202 205 I HA -0.201 3.969 4.170 0.000 0.000 0.242 205 I C 2.317 178.490 176.117 0.093 0.000 1.091 205 I CA 0.710 62.031 61.300 0.035 0.000 1.368 205 I CB -0.280 37.679 38.000 -0.068 0.000 1.058 205 I HN -0.040 nan 8.210 nan 0.000 0.410 206 V N 0.472 120.388 119.914 0.005 0.000 2.407 206 V HA -0.203 3.917 4.120 0.000 0.000 0.248 206 V C 2.407 178.522 176.094 0.035 0.000 1.055 206 V CA 1.323 63.640 62.300 0.028 0.000 1.049 206 V CB -0.316 31.499 31.823 -0.013 0.000 0.662 206 V HN 0.242 nan 8.190 nan 0.000 0.455 207 V N 0.115 120.027 119.914 -0.004 0.000 2.358 207 V HA -0.252 3.868 4.120 0.000 0.000 0.246 207 V C 2.437 178.498 176.094 -0.055 0.000 1.047 207 V CA 2.199 64.482 62.300 -0.029 0.000 1.035 207 V CB -0.525 31.272 31.823 -0.044 0.000 0.658 207 V HN 0.698 nan 8.190 nan 0.000 0.452 208 E N -0.385 119.775 120.200 -0.067 0.000 2.150 208 E HA -0.199 4.151 4.350 0.000 0.000 0.193 208 E C 0.742 177.096 176.600 -0.410 0.000 0.985 208 E CA 1.125 57.396 56.400 -0.215 0.000 0.814 208 E CB -0.003 29.567 29.700 -0.216 0.000 0.752 208 E HN 0.730 nan 8.360 nan 0.000 0.466 209 Y N 0.345 120.615 120.300 -0.051 0.000 2.764 209 Y HA 0.269 4.819 4.550 -0.000 0.000 0.350 209 Y C 1.120 177.000 175.900 -0.034 0.000 0.982 209 Y CA -0.365 57.707 58.100 -0.045 0.000 1.431 209 Y CB 0.842 39.270 38.460 -0.052 0.000 1.326 209 Y HN -0.022 nan 8.280 nan 0.000 0.550 210 S N -0.079 115.630 115.700 0.015 0.000 2.507 210 S HA -0.154 4.316 4.470 0.000 0.000 0.235 210 S C 1.654 176.268 174.600 0.023 0.000 0.988 210 S CA 1.302 59.511 58.200 0.015 0.000 0.944 210 S CB -0.096 63.093 63.200 -0.019 0.000 0.762 210 S HN 0.711 nan 8.310 nan 0.000 0.526 211 D N 0.650 121.063 120.400 0.022 0.000 2.363 211 D HA -0.033 4.607 4.640 0.000 0.000 0.220 211 D C 0.210 176.536 176.300 0.042 0.000 0.994 211 D CA 0.296 54.309 54.000 0.022 0.000 0.890 211 D CB -0.012 40.791 40.800 0.005 0.000 0.906 211 D HN 0.252 nan 8.370 nan 0.000 0.530 212 I N 1.180 121.792 120.570 0.069 0.000 2.406 212 I HA 0.279 4.449 4.170 0.000 0.000 0.290 212 I C 0.394 176.533 176.117 0.037 0.000 0.999 212 I CA -1.330 60.000 61.300 0.050 0.000 1.124 212 I CB 1.395 39.428 38.000 0.056 0.000 1.289 212 I HN -0.187 nan 8.210 nan 0.000 0.441 213 R N 3.820 124.323 120.500 0.005 0.000 2.421 213 R HA 0.251 4.591 4.340 0.000 0.000 0.305 213 R C -0.630 175.641 176.300 -0.048 0.000 1.039 213 R CA 0.503 56.590 56.100 -0.021 0.000 1.003 213 R CB 0.279 30.531 30.300 -0.079 0.000 0.959 213 R HN 0.670 nan 8.270 nan 0.000 0.427 214 T N 6.694 121.239 114.554 -0.015 0.000 2.809 214 T HA 0.324 4.674 4.350 0.000 0.000 0.296 214 T C -0.431 174.261 174.700 -0.013 0.000 1.015 214 T CA -0.624 61.486 62.100 0.018 0.000 0.954 214 T CB 0.526 69.464 68.868 0.117 0.000 0.950 214 T HN 0.389 nan 8.240 nan 0.000 0.450 215 L N 4.749 125.915 121.223 -0.095 0.000 2.264 215 L HA 0.594 4.934 4.340 0.000 0.000 0.289 215 L C -0.423 176.562 176.870 0.191 0.000 1.044 215 L CA -0.714 54.109 54.840 -0.028 0.000 0.807 215 L CB 0.625 42.524 42.059 -0.267 0.000 1.192 215 L HN 0.381 nan 8.230 nan 0.000 0.425 216 L N 3.981 125.390 121.223 0.309 0.000 2.362 216 L HA 0.628 4.968 4.340 0.000 0.000 0.271 216 L C -0.572 176.497 176.870 0.331 0.000 1.002 216 L CA -0.942 54.102 54.840 0.339 0.000 0.818 216 L CB 2.595 44.789 42.059 0.225 0.000 1.298 216 L HN 0.214 nan 8.230 nan 0.000 0.420 217 V N 3.953 123.988 119.914 0.202 0.000 2.398 217 V HA 0.374 4.494 4.120 0.000 0.000 0.286 217 V C 0.034 176.151 176.094 0.037 0.000 1.026 217 V CA -0.485 61.833 62.300 0.030 0.000 0.868 217 V CB 1.866 33.517 31.823 -0.288 0.000 0.982 217 V HN 0.394 nan 8.190 nan 0.000 0.443 218 I N 4.724 125.340 120.570 0.077 0.000 2.304 218 I HA 0.343 4.513 4.170 0.000 0.000 0.291 218 I C 0.567 176.744 176.117 0.100 0.000 1.018 218 I CA -0.487 60.879 61.300 0.110 0.000 1.260 218 I CB 0.726 38.801 38.000 0.125 0.000 1.390 218 I HN 0.668 nan 8.210 nan 0.000 0.475 219 E N 4.466 124.761 120.200 0.158 0.000 2.359 219 E HA -0.194 4.157 4.350 0.000 0.000 0.157 219 E C -2.316 174.376 176.600 0.154 0.000 1.718 219 E CA 0.117 56.637 56.400 0.200 0.000 0.620 219 E CB -1.132 28.630 29.700 0.104 0.000 1.057 219 E HN 0.401 nan 8.360 nan 0.000 0.322 220 P HA 0.029 nan 4.420 nan 0.000 0.270 220 P C 0.208 177.629 177.300 0.202 0.000 1.223 220 P CA 0.137 63.279 63.100 0.069 0.000 0.785 220 P CB 0.453 32.117 31.700 -0.060 0.000 0.923 221 D N -0.143 120.361 120.400 0.173 0.000 2.699 221 D HA -0.166 4.474 4.640 0.000 0.000 0.239 221 D C 0.319 176.744 176.300 0.209 0.000 1.136 221 D CA 1.409 55.561 54.000 0.253 0.000 0.668 221 D CB -1.176 39.794 40.800 0.284 0.000 1.060 221 D HN 0.328 nan 8.370 nan 0.000 0.429 222 S N -1.503 114.253 115.700 0.092 0.000 3.889 222 S HA 0.215 4.685 4.470 0.000 0.000 0.185 222 S C 1.949 176.631 174.600 0.137 0.000 0.937 222 S CA 0.074 58.265 58.200 -0.016 0.000 0.985 222 S CB -0.496 62.506 63.200 -0.330 0.000 1.299 222 S HN 0.159 nan 8.310 nan 0.000 0.673 223 L N 2.313 123.591 121.223 0.092 0.000 2.079 223 L HA -0.004 4.336 4.340 0.000 0.000 0.210 223 L C 3.140 180.004 176.870 -0.010 0.000 1.081 223 L CA 1.414 56.327 54.840 0.122 0.000 0.752 223 L CB -0.863 41.329 42.059 0.221 0.000 0.896 223 L HN 0.622 nan 8.230 nan 0.000 0.433 224 A N 0.180 122.898 122.820 -0.170 0.000 1.978 224 A HA -0.215 4.105 4.320 0.000 0.000 0.220 224 A C 2.046 179.419 177.584 -0.351 0.000 1.170 224 A CA 1.780 53.447 52.037 -0.616 0.000 0.636 224 A CB -0.525 17.528 19.000 -1.578 0.000 0.810 224 A HN 0.467 nan 8.150 nan 0.000 0.448 225 N N 0.063 118.787 118.700 0.041 0.000 2.309 225 N HA -0.050 4.690 4.740 0.000 0.000 0.182 225 N C 1.550 177.149 175.510 0.148 0.000 1.018 225 N CA 1.113 54.340 53.050 0.295 0.000 0.876 225 N CB -0.312 38.375 38.487 0.333 0.000 0.972 225 N HN 0.536 nan 8.380 nan 0.000 0.434 226 L N 0.346 121.618 121.223 0.081 0.000 2.291 226 L HA -0.030 4.310 4.340 0.000 0.000 0.214 226 L C 2.029 178.890 176.870 -0.014 0.000 1.120 226 L CA 0.420 55.274 54.840 0.023 0.000 0.799 226 L CB -0.167 41.905 42.059 0.023 0.000 0.925 226 L HN -0.055 nan 8.230 nan 0.000 0.446 227 V N -0.569 119.321 119.914 -0.041 0.000 2.488 227 V HA -0.145 3.975 4.120 0.000 0.000 0.246 227 V C 2.302 178.408 176.094 0.020 0.000 1.046 227 V CA 2.160 64.425 62.300 -0.058 0.000 1.053 227 V CB -0.280 31.460 31.823 -0.138 0.000 0.679 227 V HN 0.658 nan 8.190 nan 0.000 0.458 228 T N -4.768 109.849 114.554 0.106 0.000 2.958 228 T HA 0.143 4.493 4.350 0.000 0.000 0.256 228 T C 0.921 175.690 174.700 0.114 0.000 0.983 228 T CA -0.038 62.146 62.100 0.140 0.000 0.924 228 T CB -0.009 69.020 68.868 0.268 0.000 1.136 228 T HN 0.304 nan 8.240 nan 0.000 0.506 229 N N 1.182 119.959 118.700 0.129 0.000 2.389 229 N HA 0.385 5.125 4.740 0.000 0.000 0.260 229 N C 0.898 176.432 175.510 0.039 0.000 1.191 229 N CA -0.043 53.058 53.050 0.085 0.000 0.885 229 N CB 0.598 39.156 38.487 0.117 0.000 1.162 229 N HN 0.384 nan 8.380 nan 0.000 0.512 230 L N -0.506 120.729 121.223 0.019 0.000 2.465 230 L HA 0.044 4.384 4.340 0.000 0.000 0.224 230 L C 2.119 178.984 176.870 -0.009 0.000 1.145 230 L CA 0.608 55.443 54.840 -0.009 0.000 0.834 230 L CB -0.163 41.885 42.059 -0.017 0.000 0.944 230 L HN 0.195 nan 8.230 nan 0.000 0.451 231 G N -0.914 107.887 108.800 0.002 0.000 2.848 231 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 231 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 231 G C 0.571 175.472 174.900 0.001 0.000 1.152 231 G CA 0.137 45.237 45.100 -0.000 0.000 0.789 231 G HN 0.198 nan 8.290 nan 0.000 0.531 232 T N 1.750 116.306 114.554 0.002 0.000 2.743 232 T HA 0.359 4.709 4.350 0.000 0.000 0.292 232 T C -1.525 173.168 174.700 -0.011 0.000 0.972 232 T CA -1.080 61.022 62.100 0.004 0.000 0.967 232 T CB 2.313 71.190 68.868 0.015 0.000 0.926 232 T HN -0.146 nan 8.240 nan 0.000 0.459 233 P HA -0.203 nan 4.420 nan 0.000 0.217 233 P C 1.578 178.856 177.300 -0.036 0.000 1.158 233 P CA 1.094 64.182 63.100 -0.021 0.000 0.887 233 P CB 0.272 31.965 31.700 -0.011 0.000 0.792 234 K N -0.873 119.510 120.400 -0.028 0.000 2.103 234 K HA -0.188 4.132 4.320 0.000 0.000 0.207 234 K C 1.817 178.360 176.600 -0.094 0.000 1.048 234 K CA 1.842 58.105 56.287 -0.041 0.000 0.930 234 K CB -0.601 31.892 32.500 -0.011 0.000 0.716 234 K HN 0.149 nan 8.250 nan 0.000 0.444 235 c N -0.034 118.514 118.600 -0.087 0.000 2.476 235 c HA 0.053 4.623 4.570 0.000 0.000 0.278 235 c C 2.852 176.834 174.090 -0.180 0.000 1.274 235 c CA 0.667 56.904 56.329 -0.153 0.000 1.713 235 c CB -0.823 41.651 42.510 -0.059 0.000 2.039 235 c HN 0.654 nan 8.230 nan 0.000 0.484 236 A N 1.140 123.897 122.820 -0.105 0.000 1.908 236 A HA -0.260 4.060 4.320 0.000 0.000 0.218 236 A C 1.883 179.402 177.584 -0.109 0.000 1.181 236 A CA 2.427 54.409 52.037 -0.091 0.000 0.627 236 A CB -0.860 18.107 19.000 -0.055 0.000 0.818 236 A HN 0.674 nan 8.150 nan 0.000 0.445 237 N N -0.339 118.297 118.700 -0.106 0.000 2.396 237 N HA 0.039 4.779 4.740 0.000 0.000 0.180 237 N C 1.335 176.760 175.510 -0.142 0.000 1.028 237 N CA 1.325 54.316 53.050 -0.098 0.000 0.893 237 N CB -0.215 38.230 38.487 -0.070 0.000 0.967 237 N HN 0.347 nan 8.380 nan 0.000 0.440 238 A N -0.494 122.179 122.820 -0.245 0.000 2.267 238 A HA 0.064 4.384 4.320 0.000 0.000 0.213 238 A C 1.896 179.201 177.584 -0.465 0.000 1.192 238 A CA 0.144 51.951 52.037 -0.384 0.000 0.851 238 A CB -0.425 18.198 19.000 -0.628 0.000 0.881 238 A HN 0.454 nan 8.150 nan 0.000 0.494 239 Q N 1.158 120.758 119.800 -0.333 0.000 2.012 239 Q HA -0.285 4.055 4.340 0.000 0.000 0.211 239 Q C 2.213 178.160 176.000 -0.088 0.000 1.009 239 Q CA 3.265 58.943 55.803 -0.208 0.000 0.866 239 Q CB -0.278 28.387 28.738 -0.122 0.000 0.945 239 Q HN 0.723 nan 8.270 nan 0.000 0.414 240 S N -0.139 115.521 115.700 -0.066 0.000 2.382 240 S HA -0.116 4.354 4.470 0.000 0.000 0.228 240 S C 2.088 176.691 174.600 0.005 0.000 1.027 240 S CA 1.031 59.218 58.200 -0.022 0.000 0.991 240 S CB -0.634 62.551 63.200 -0.025 0.000 0.823 240 S HN 0.548 nan 8.310 nan 0.000 0.469 241 A N 0.971 123.787 122.820 -0.006 0.000 1.902 241 A HA 0.017 4.337 4.320 0.000 0.000 0.217 241 A C 2.094 179.747 177.584 0.115 0.000 1.181 241 A CA 1.386 53.442 52.037 0.032 0.000 0.623 241 A CB -1.159 17.854 19.000 0.021 0.000 0.818 241 A HN 0.517 nan 8.150 nan 0.000 0.443 242 Y N 0.289 120.543 120.300 -0.076 0.000 2.128 242 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 242 Y C 2.297 178.168 175.900 -0.049 0.000 1.154 242 Y CA 1.083 59.134 58.100 -0.081 0.000 1.149 242 Y CB -0.925 37.509 38.460 -0.043 0.000 0.976 242 Y HN 0.206 nan 8.280 nan 0.000 0.505 243 L N -0.494 120.821 121.223 0.153 0.000 2.046 243 L HA -0.209 4.131 4.340 0.000 0.000 0.208 243 L C 2.445 179.359 176.870 0.073 0.000 1.077 243 L CA 1.818 56.713 54.840 0.092 0.000 0.747 243 L CB -0.582 41.514 42.059 0.061 0.000 0.896 243 L HN 0.224 nan 8.230 nan 0.000 0.432 244 E N -0.166 120.071 120.200 0.062 0.000 2.072 244 E HA -0.211 4.139 4.350 0.000 0.000 0.191 244 E C 2.361 179.024 176.600 0.104 0.000 0.985 244 E CA 1.607 58.046 56.400 0.065 0.000 0.801 244 E CB 0.038 29.759 29.700 0.036 0.000 0.750 244 E HN 0.519 nan 8.360 nan 0.000 0.452 245 C N 0.439 119.775 119.300 0.059 0.000 2.446 245 C HA -0.057 4.403 4.460 0.000 0.000 0.277 245 C C 2.579 177.700 174.990 0.220 0.000 1.275 245 C CA 0.361 59.431 59.018 0.088 0.000 1.727 245 C CB -0.805 26.702 27.740 -0.389 0.000 2.010 245 C HN 0.496 nan 8.230 nan 0.000 0.486 246 I N 1.616 122.243 120.570 0.095 0.000 2.394 246 I HA -0.190 3.980 4.170 0.000 0.000 0.251 246 I C 2.600 178.806 176.117 0.148 0.000 1.136 246 I CA 1.307 62.687 61.300 0.134 0.000 1.425 246 I CB -0.649 37.398 38.000 0.078 0.000 1.079 246 I HN 0.525 nan 8.210 nan 0.000 0.425 247 N N 0.744 119.524 118.700 0.133 0.000 2.188 247 N HA -0.268 4.472 4.740 0.000 0.000 0.184 247 N C 2.112 177.703 175.510 0.135 0.000 1.018 247 N CA 1.447 54.556 53.050 0.099 0.000 0.858 247 N CB -0.112 38.424 38.487 0.082 0.000 0.989 247 N HN 0.324 nan 8.380 nan 0.000 0.426 248 Y N 1.453 121.804 120.300 0.084 0.000 2.200 248 Y HA -0.019 4.531 4.550 0.000 0.000 0.290 248 Y C 2.498 178.451 175.900 0.089 0.000 1.137 248 Y CA 1.625 59.777 58.100 0.088 0.000 1.163 248 Y CB -0.574 37.967 38.460 0.135 0.000 0.988 248 Y HN 0.179 nan 8.280 nan 0.000 0.518 249 A N -0.244 122.724 122.820 0.246 0.000 1.858 249 A HA -0.184 4.136 4.320 0.000 0.000 0.216 249 A C 2.303 179.899 177.584 0.021 0.000 1.190 249 A CA 2.605 54.729 52.037 0.145 0.000 0.617 249 A CB -1.619 17.558 19.000 0.294 0.000 0.827 249 A HN 0.515 nan 8.150 nan 0.000 0.443 250 V N -1.491 118.444 119.914 0.035 0.000 2.626 250 V HA -0.142 3.978 4.120 0.000 0.000 0.252 250 V C 2.281 178.333 176.094 -0.070 0.000 1.067 250 V CA 2.505 64.799 62.300 -0.011 0.000 1.081 250 V CB -1.787 30.032 31.823 -0.008 0.000 0.686 250 V HN 0.688 nan 8.190 nan 0.000 0.468 251 T N -3.282 111.212 114.554 -0.101 0.000 2.937 251 T HA -0.060 4.290 4.350 0.000 0.000 0.260 251 T C 1.967 176.555 174.700 -0.186 0.000 1.051 251 T CA 0.902 62.919 62.100 -0.139 0.000 1.141 251 T CB -0.317 68.473 68.868 -0.131 0.000 0.879 251 T HN 0.421 nan 8.240 nan 0.000 0.459 252 Q N 0.896 120.528 119.800 -0.281 0.000 2.230 252 Q HA 0.252 4.592 4.340 0.000 0.000 0.202 252 Q C 2.013 177.900 176.000 -0.188 0.000 0.963 252 Q CA 0.739 56.352 55.803 -0.317 0.000 0.866 252 Q CB -0.214 28.187 28.738 -0.562 0.000 0.931 252 Q HN 0.546 nan 8.270 nan 0.000 0.452 253 L N 0.794 121.937 121.223 -0.134 0.000 2.653 253 L HA 0.131 4.471 4.340 0.000 0.000 0.231 253 L C 0.583 177.423 176.870 -0.049 0.000 1.153 253 L CA -0.318 54.475 54.840 -0.078 0.000 0.933 253 L CB -0.095 41.937 42.059 -0.046 0.000 1.175 253 L HN -0.012 nan 8.230 nan 0.000 0.473 254 N N 1.847 120.507 118.700 -0.068 0.000 2.819 254 N HA 0.212 4.952 4.740 0.000 0.000 0.284 254 N C -0.864 174.618 175.510 -0.047 0.000 1.196 254 N CA 0.269 53.287 53.050 -0.053 0.000 1.114 254 N CB -0.173 38.267 38.487 -0.078 0.000 1.437 254 N HN 0.208 nan 8.380 nan 0.000 0.518 255 L N 2.589 123.798 121.223 -0.023 0.000 2.342 255 L HA 0.531 4.871 4.340 0.000 0.000 0.271 255 L C -1.026 175.844 176.870 0.000 0.000 1.008 255 L CA -2.081 52.747 54.840 -0.020 0.000 0.818 255 L CB 2.147 44.197 42.059 -0.016 0.000 1.296 255 L HN 0.202 nan 8.230 nan 0.000 0.427 256 P HA -0.186 nan 4.420 nan 0.000 0.218 256 P C 0.444 177.765 177.300 0.034 0.000 1.146 256 P CA 1.442 64.520 63.100 -0.037 0.000 0.813 256 P CB -0.024 31.642 31.700 -0.056 0.000 0.778 257 N N -0.450 118.292 118.700 0.069 0.000 2.322 257 N HA 0.034 4.774 4.740 0.000 0.000 0.194 257 N C 0.099 175.701 175.510 0.152 0.000 1.126 257 N CA 0.021 53.143 53.050 0.120 0.000 0.845 257 N CB -0.211 38.317 38.487 0.068 0.000 0.976 257 N HN 0.034 nan 8.380 nan 0.000 0.475 258 V N 0.506 120.519 119.914 0.165 0.000 2.769 258 V HA 0.770 4.890 4.120 0.000 0.000 0.312 258 V C -0.233 175.978 176.094 0.196 0.000 1.058 258 V CA -1.068 61.312 62.300 0.134 0.000 0.952 258 V CB 1.557 33.428 31.823 0.079 0.000 1.019 258 V HN 0.352 nan 8.190 nan 0.000 0.445 259 A N 5.046 127.912 122.820 0.076 0.000 2.411 259 A HA 0.824 5.144 4.320 0.000 0.000 0.285 259 A C -0.774 176.822 177.584 0.020 0.000 1.129 259 A CA -0.498 51.550 52.037 0.018 0.000 0.736 259 A CB 0.955 19.851 19.000 -0.173 0.000 1.186 259 A HN 0.765 nan 8.150 nan 0.000 0.445 260 M N 1.789 121.353 119.600 -0.059 0.000 2.404 260 M HA 0.511 4.991 4.480 0.000 0.000 0.338 260 M C -1.576 174.602 176.300 -0.204 0.000 1.150 260 M CA -0.280 55.018 55.300 -0.004 0.000 1.016 260 M CB 1.657 34.281 32.600 0.039 0.000 1.672 260 M HN 0.666 nan 8.290 nan 0.000 0.448 261 Y N 2.332 122.694 120.300 0.103 0.000 2.332 261 Y HA 0.402 4.952 4.550 0.000 0.000 0.326 261 Y C -0.651 175.259 175.900 0.016 0.000 0.978 261 Y CA -0.955 57.178 58.100 0.055 0.000 1.205 261 Y CB 1.258 39.738 38.460 0.034 0.000 1.131 261 Y HN 0.480 nan 8.280 nan 0.000 0.462 262 L N 3.744 125.038 121.223 0.119 0.000 2.410 262 L HA 0.208 4.548 4.340 0.000 0.000 0.273 262 L C 0.138 176.984 176.870 -0.041 0.000 1.152 262 L CA -0.005 54.873 54.840 0.063 0.000 0.855 262 L CB 0.344 42.466 42.059 0.105 0.000 1.129 262 L HN 0.648 nan 8.230 nan 0.000 0.463 263 D N 3.721 124.110 120.400 -0.019 0.000 2.443 263 D HA 0.373 5.013 4.640 0.000 0.000 0.239 263 D C -0.049 176.169 176.300 -0.137 0.000 1.136 263 D CA 0.907 54.878 54.000 -0.048 0.000 0.879 263 D CB 0.966 41.764 40.800 -0.004 0.000 1.195 263 D HN 0.734 nan 8.370 nan 0.000 0.443 264 A N 3.248 125.984 122.820 -0.141 0.000 2.663 264 A HA 0.627 4.947 4.320 0.000 0.000 0.273 264 A C 0.956 178.594 177.584 0.090 0.000 0.932 264 A CA 0.260 52.194 52.037 -0.172 0.000 1.055 264 A CB -0.291 18.384 19.000 -0.541 0.000 1.206 264 A HN 0.973 nan 8.150 nan 0.000 0.485 265 G N 0.786 109.562 108.800 -0.040 0.000 2.582 265 G HA2 -0.047 3.913 3.960 0.000 0.000 0.288 265 G HA3 -0.047 3.913 3.960 0.000 0.000 0.288 265 G C -0.025 174.951 174.900 0.126 0.000 1.247 265 G CA 1.223 46.265 45.100 -0.096 0.000 0.972 265 G HN 2.369 nan 8.290 nan 0.000 0.557 266 H N -4.080 114.957 119.070 -0.054 0.000 2.918 266 H HA 0.789 5.345 4.556 0.000 0.000 0.303 266 H C 1.212 176.135 175.328 -0.675 0.000 1.380 266 H CA 0.464 56.367 56.048 -0.242 0.000 1.134 266 H CB 0.736 30.519 29.762 0.035 0.000 1.842 266 H HN 1.377 nan 8.280 nan 0.000 0.533 267 A N 0.273 122.885 122.820 -0.348 0.000 1.903 267 A HA -0.101 4.219 4.320 0.000 0.000 0.219 267 A C 2.245 179.633 177.584 -0.326 0.000 1.191 267 A CA 2.323 54.184 52.037 -0.293 0.000 0.638 267 A CB -1.704 17.405 19.000 0.182 0.000 0.823 267 A HN 0.961 nan 8.150 nan 0.000 0.451 268 G N -3.108 105.466 108.800 -0.377 0.000 2.650 268 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 268 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 268 G C 1.202 175.819 174.900 -0.471 0.000 1.136 268 G CA 0.823 45.098 45.100 -1.374 0.000 0.789 268 G HN 0.583 nan 8.290 nan 0.000 0.536 269 W N 0.315 121.175 121.300 -0.734 0.000 2.783 269 W HA 0.336 4.996 4.660 -0.000 0.000 0.287 269 W C 1.612 178.032 176.519 -0.165 0.000 1.085 269 W CA 0.573 57.620 57.345 -0.496 0.000 1.646 269 W CB -0.307 28.678 29.460 -0.792 0.000 1.135 269 W HN 0.063 nan 8.180 nan 0.000 0.548 270 L N 0.298 121.503 121.223 -0.030 0.000 2.693 270 L HA 0.331 4.671 4.340 0.000 0.000 0.235 270 L C 2.116 179.079 176.870 0.154 0.000 1.127 270 L CA 0.521 55.399 54.840 0.063 0.000 0.914 270 L CB -0.548 41.540 42.059 0.049 0.000 1.193 270 L HN 0.017 nan 8.230 nan 0.000 0.502 271 G N -0.390 108.383 108.800 -0.046 0.000 2.572 271 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 271 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 271 G C 0.114 175.055 174.900 0.068 0.000 1.133 271 G CA -0.370 44.761 45.100 0.051 0.000 0.791 271 G HN 0.159 nan 8.290 nan 0.000 0.538 272 W N 0.625 121.972 121.300 0.078 0.000 2.223 272 W HA 0.338 4.998 4.660 0.000 0.000 0.334 272 W C -1.170 175.411 176.519 0.103 0.000 1.334 272 W CA -1.902 55.504 57.345 0.101 0.000 1.246 272 W CB 0.263 29.770 29.460 0.078 0.000 1.184 272 W HN -0.010 nan 8.180 nan 0.000 0.563 273 P HA -0.354 nan 4.420 nan 0.000 0.219 273 P C 1.411 178.823 177.300 0.187 0.000 1.161 273 P CA 3.331 66.554 63.100 0.206 0.000 0.909 273 P CB -0.041 31.771 31.700 0.187 0.000 0.793 274 A N -1.435 121.504 122.820 0.200 0.000 2.121 274 A HA -0.142 4.178 4.320 0.000 0.000 0.218 274 A C 1.845 179.503 177.584 0.123 0.000 1.154 274 A CA 1.489 53.609 52.037 0.137 0.000 0.679 274 A CB -0.956 18.110 19.000 0.110 0.000 0.795 274 A HN 0.167 nan 8.150 nan 0.000 0.458 275 N N -0.616 118.186 118.700 0.170 0.000 2.325 275 N HA 0.005 4.745 4.740 0.000 0.000 0.182 275 N C 1.612 177.197 175.510 0.125 0.000 1.088 275 N CA 0.479 53.609 53.050 0.134 0.000 0.879 275 N CB -0.173 38.419 38.487 0.175 0.000 0.983 275 N HN 0.623 nan 8.380 nan 0.000 0.471 276 Q N 0.737 120.632 119.800 0.159 0.000 2.002 276 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 276 Q C 1.232 177.298 176.000 0.110 0.000 0.988 276 Q CA 1.749 57.648 55.803 0.161 0.000 0.843 276 Q CB -0.130 28.702 28.738 0.157 0.000 0.908 276 Q HN 0.285 nan 8.270 nan 0.000 0.420 277 D N -0.150 120.307 120.400 0.095 0.000 2.084 277 D HA -0.120 4.520 4.640 0.000 0.000 0.194 277 D C -0.892 175.395 176.300 -0.021 0.000 0.990 277 D CA 1.333 55.384 54.000 0.086 0.000 0.826 277 D CB -0.599 40.266 40.800 0.109 0.000 0.971 277 D HN 0.135 nan 8.370 nan 0.000 0.453 278 P HA -0.154 nan 4.420 nan 0.000 0.218 278 P C 1.065 178.246 177.300 -0.199 0.000 1.148 278 P CA 1.783 64.819 63.100 -0.105 0.000 0.822 278 P CB -0.046 31.617 31.700 -0.061 0.000 0.784 279 A N 0.811 123.523 122.820 -0.180 0.000 1.855 279 A HA 0.008 4.328 4.320 0.000 0.000 0.215 279 A C 2.569 179.867 177.584 -0.478 0.000 1.191 279 A CA 2.100 53.904 52.037 -0.388 0.000 0.613 279 A CB -1.583 17.357 19.000 -0.100 0.000 0.829 279 A HN 0.213 nan 8.150 nan 0.000 0.442 280 A N -0.713 122.057 122.820 -0.084 0.000 1.908 280 A HA -0.248 4.072 4.320 0.000 0.000 0.218 280 A C 2.137 179.680 177.584 -0.069 0.000 1.181 280 A CA 1.785 53.874 52.037 0.086 0.000 0.627 280 A CB -0.641 18.475 19.000 0.193 0.000 0.818 280 A HN 0.664 nan 8.150 nan 0.000 0.445 281 Q N -1.283 118.315 119.800 -0.337 0.000 2.084 281 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 281 Q C 2.128 178.002 176.000 -0.211 0.000 0.978 281 Q CA 1.502 57.027 55.803 -0.463 0.000 0.844 281 Q CB -0.337 28.117 28.738 -0.474 0.000 0.898 281 Q HN 0.598 nan 8.270 nan 0.000 0.426 282 L N 0.018 121.077 121.223 -0.273 0.000 2.017 282 L HA -0.163 4.177 4.340 0.000 0.000 0.208 282 L C 1.897 178.721 176.870 -0.077 0.000 1.073 282 L CA 1.761 56.456 54.840 -0.241 0.000 0.745 282 L CB -0.573 41.238 42.059 -0.415 0.000 0.894 282 L HN 0.077 nan 8.230 nan 0.000 0.432 283 F N 0.125 120.136 119.950 0.101 0.000 2.134 283 F HA -0.090 4.437 4.527 0.000 0.000 0.299 283 F C 2.592 178.580 175.800 0.313 0.000 1.097 283 F CA 0.995 59.129 58.000 0.223 0.000 1.264 283 F CB -1.722 37.430 39.000 0.252 0.000 1.001 283 F HN 0.197 nan 8.300 nan 0.000 0.479 284 A N 0.243 123.340 122.820 0.461 0.000 1.930 284 A HA -0.172 4.148 4.320 0.000 0.000 0.217 284 A C 2.151 179.869 177.584 0.223 0.000 1.175 284 A CA 1.728 54.013 52.037 0.412 0.000 0.627 284 A CB -0.768 18.451 19.000 0.365 0.000 0.815 284 A HN 0.329 nan 8.150 nan 0.000 0.443 285 N N 0.152 118.928 118.700 0.128 0.000 2.244 285 N HA -0.104 4.636 4.740 0.000 0.000 0.183 285 N C 1.680 177.218 175.510 0.047 0.000 1.016 285 N CA 1.473 54.561 53.050 0.063 0.000 0.866 285 N CB -0.401 38.096 38.487 0.016 0.000 0.980 285 N HN 0.280 nan 8.380 nan 0.000 0.430 286 V N 0.632 120.593 119.914 0.079 0.000 2.358 286 V HA -0.226 3.894 4.120 0.000 0.000 0.246 286 V C 2.035 178.106 176.094 -0.038 0.000 1.047 286 V CA 1.300 63.629 62.300 0.048 0.000 1.035 286 V CB -0.686 31.210 31.823 0.121 0.000 0.658 286 V HN 0.241 nan 8.190 nan 0.000 0.452 287 Y N 1.375 121.514 120.300 -0.268 0.000 2.089 287 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 287 Y C 2.550 178.253 175.900 -0.328 0.000 1.139 287 Y CA 1.985 59.760 58.100 -0.541 0.000 1.123 287 Y CB -0.260 37.522 38.460 -1.129 0.000 0.980 287 Y HN 0.135 nan 8.280 nan 0.000 0.493 288 K N -0.274 120.045 120.400 -0.134 0.000 2.057 288 K HA -0.224 4.096 4.320 0.000 0.000 0.207 288 K C 1.931 178.437 176.600 -0.157 0.000 1.049 288 K CA 1.574 57.771 56.287 -0.150 0.000 0.931 288 K CB -0.392 32.113 32.500 0.010 0.000 0.714 288 K HN 0.286 nan 8.250 nan 0.000 0.440 289 N N 0.673 119.314 118.700 -0.099 0.000 2.453 289 N HA -0.102 4.638 4.740 0.000 0.000 0.183 289 N C 0.937 176.384 175.510 -0.105 0.000 1.041 289 N CA 0.859 53.863 53.050 -0.076 0.000 0.900 289 N CB 0.117 38.584 38.487 -0.033 0.000 0.961 289 N HN 0.162 nan 8.380 nan 0.000 0.443 290 A N -0.985 121.733 122.820 -0.169 0.000 2.415 290 A HA 0.353 4.673 4.320 0.000 0.000 0.248 290 A C 0.585 178.020 177.584 -0.248 0.000 1.299 290 A CA 0.083 52.012 52.037 -0.179 0.000 0.899 290 A CB -0.228 18.663 19.000 -0.182 0.000 0.997 290 A HN 0.104 nan 8.150 nan 0.000 0.506 291 S N -0.247 115.296 115.700 -0.262 0.000 3.698 291 S HA -0.167 4.303 4.470 0.000 0.000 0.338 291 S C 0.472 174.827 174.600 -0.408 0.000 1.089 291 S CA 0.667 58.707 58.200 -0.266 0.000 0.991 291 S CB -2.401 60.694 63.200 -0.175 0.000 0.909 291 S HN 1.545 nan 8.310 nan 0.000 0.485 292 S N -1.014 114.232 115.700 -0.757 0.000 3.484 292 S HA -0.142 4.328 4.470 0.000 0.000 0.384 292 S C -1.837 172.347 174.600 -0.693 0.000 0.932 292 S CA 0.517 57.940 58.200 -1.296 0.000 1.293 292 S CB -1.209 61.541 63.200 -0.749 0.000 0.919 292 S HN 0.581 nan 8.310 nan 0.000 0.540 293 P HA 0.031 nan 4.420 nan 0.000 0.261 293 P C 1.103 178.351 177.300 -0.086 0.000 1.183 293 P CA -0.222 62.740 63.100 -0.229 0.000 0.761 293 P CB 0.520 32.114 31.700 -0.177 0.000 0.785 294 R N 4.414 124.881 120.500 -0.055 0.000 2.096 294 R HA -0.151 4.189 4.340 0.000 0.000 0.235 294 R C 1.599 177.921 176.300 0.037 0.000 1.127 294 R CA 2.074 58.175 56.100 0.002 0.000 0.968 294 R CB -0.949 29.326 30.300 -0.041 0.000 0.861 294 R HN 0.514 nan 8.270 nan 0.000 0.440 295 A N 0.742 123.574 122.820 0.021 0.000 2.119 295 A HA -0.052 4.268 4.320 0.000 0.000 0.217 295 A C 1.113 178.735 177.584 0.063 0.000 1.153 295 A CA 0.133 52.208 52.037 0.063 0.000 0.692 295 A CB -0.225 18.798 19.000 0.039 0.000 0.799 295 A HN 0.237 nan 8.150 nan 0.000 0.458 296 L N 0.680 121.946 121.223 0.071 0.000 2.404 296 L HA 0.324 4.664 4.340 0.000 0.000 0.277 296 L C 1.318 178.296 176.870 0.180 0.000 1.184 296 L CA -0.112 54.786 54.840 0.097 0.000 1.013 296 L CB -0.037 42.082 42.059 0.101 0.000 1.318 296 L HN 0.316 nan 8.230 nan 0.000 0.435 297 R N 2.705 123.185 120.500 -0.033 0.000 2.115 297 R HA 0.222 4.562 4.340 0.000 0.000 0.230 297 R C 0.805 177.085 176.300 -0.035 0.000 1.111 297 R CA 1.234 57.294 56.100 -0.067 0.000 0.976 297 R CB 0.005 30.077 30.300 -0.380 0.000 0.870 297 R HN 0.755 nan 8.270 nan 0.000 0.445 298 G N -2.156 106.559 108.800 -0.141 0.000 2.512 298 G HA2 0.217 4.177 3.960 0.000 0.000 0.181 298 G HA3 0.217 4.177 3.960 0.000 0.000 0.181 298 G C -1.643 173.111 174.900 -0.244 0.000 1.173 298 G CA -0.498 44.413 45.100 -0.314 0.000 0.988 298 G HN 0.055 nan 8.290 nan 0.000 0.485 299 L N 0.391 121.329 121.223 -0.475 0.000 2.323 299 L HA 0.837 5.177 4.340 0.000 0.000 0.265 299 L C 0.151 177.030 176.870 0.015 0.000 1.012 299 L CA -1.089 53.577 54.840 -0.291 0.000 0.820 299 L CB 2.197 43.907 42.059 -0.583 0.000 1.334 299 L HN 0.868 nan 8.230 nan 0.000 0.427 300 A N 0.607 123.441 122.820 0.023 0.000 2.331 300 A HA 0.783 5.103 4.320 0.000 0.000 0.320 300 A C -0.326 177.299 177.584 0.068 0.000 1.138 300 A CA -0.405 51.646 52.037 0.023 0.000 0.790 300 A CB 1.432 20.403 19.000 -0.048 0.000 1.206 300 A HN 0.707 nan 8.150 nan 0.000 0.470 301 T N -0.774 113.858 114.554 0.130 0.000 2.930 301 T HA 0.533 4.883 4.350 0.000 0.000 0.290 301 T C 0.295 175.107 174.700 0.186 0.000 1.052 301 T CA -0.173 62.062 62.100 0.226 0.000 1.017 301 T CB 1.259 70.365 68.868 0.398 0.000 1.137 301 T HN 1.201 nan 8.240 nan 0.000 0.511 302 N N -0.356 118.487 118.700 0.239 0.000 2.753 302 N HA -0.154 4.586 4.740 0.000 0.000 0.251 302 N C -0.304 175.248 175.510 0.070 0.000 1.097 302 N CA 0.827 53.976 53.050 0.165 0.000 0.786 302 N CB -1.645 36.938 38.487 0.158 0.000 1.137 302 N HN 0.687 nan 8.380 nan 0.000 0.566 303 V N 0.534 120.497 119.914 0.082 0.000 2.493 303 V HA 0.299 4.419 4.120 0.000 0.000 0.292 303 V C 1.684 177.805 176.094 0.044 0.000 1.016 303 V CA 0.901 63.227 62.300 0.044 0.000 1.097 303 V CB 0.178 32.015 31.823 0.023 0.000 0.947 303 V HN 0.649 nan 8.190 nan 0.000 0.479 304 A N 3.238 126.053 122.820 -0.008 0.000 2.979 304 A HA -0.256 4.064 4.320 0.000 0.000 0.260 304 A C 0.565 177.957 177.584 -0.320 0.000 1.282 304 A CA 1.618 53.582 52.037 -0.121 0.000 0.971 304 A CB -2.170 16.794 19.000 -0.060 0.000 1.124 304 A HN 0.888 nan 8.150 nan 0.000 0.826 305 N N -2.842 115.656 118.700 -0.336 0.000 2.938 305 N HA 0.772 5.512 4.740 0.000 0.000 0.335 305 N C 0.335 175.433 175.510 -0.687 0.000 1.358 305 N CA -0.051 52.680 53.050 -0.531 0.000 0.812 305 N CB 0.505 38.785 38.487 -0.345 0.000 1.233 305 N HN 0.207 nan 8.380 nan 0.000 0.593 306 Y N -1.739 118.548 120.300 -0.022 0.000 2.672 306 Y HA 0.441 4.991 4.550 0.000 0.000 0.252 306 Y C -0.345 175.613 175.900 0.096 0.000 1.132 306 Y CA -0.758 57.362 58.100 0.033 0.000 1.228 306 Y CB -0.356 38.123 38.460 0.031 0.000 1.310 306 Y HN 0.211 nan 8.280 nan 0.000 0.549 307 N N 1.783 120.633 118.700 0.249 0.000 2.395 307 N HA 0.095 4.835 4.740 0.000 0.000 0.246 307 N C 0.633 176.302 175.510 0.266 0.000 1.246 307 N CA 0.744 53.981 53.050 0.311 0.000 0.879 307 N CB 0.924 39.617 38.487 0.344 0.000 1.098 307 N HN 0.435 nan 8.380 nan 0.000 0.444 308 G N 0.336 109.288 108.800 0.253 0.000 2.503 308 G HA2 0.012 3.972 3.960 0.000 0.000 0.257 308 G HA3 0.012 3.972 3.960 0.000 0.000 0.257 308 G C 0.885 175.945 174.900 0.267 0.000 1.214 308 G CA -0.729 44.505 45.100 0.222 0.000 0.839 308 G HN 0.800 nan 8.290 nan 0.000 0.559 309 W N 2.342 123.709 121.300 0.112 0.000 2.407 309 W HA -0.073 4.587 4.660 -0.000 0.000 0.305 309 W C 0.567 177.155 176.519 0.115 0.000 1.196 309 W CA 1.238 58.668 57.345 0.142 0.000 1.311 309 W CB 0.266 29.833 29.460 0.178 0.000 1.135 309 W HN 0.621 nan 8.180 nan 0.000 0.514 310 N N 0.713 119.228 118.700 -0.308 0.000 2.466 310 N HA 0.075 4.815 4.740 0.000 0.000 0.272 310 N C -0.048 175.362 175.510 -0.166 0.000 1.455 310 N CA -0.156 52.599 53.050 -0.492 0.000 0.875 310 N CB -1.458 36.647 38.487 -0.636 0.000 1.372 310 N HN 0.277 nan 8.380 nan 0.000 0.492 311 I N -1.231 119.319 120.570 -0.034 0.000 2.880 311 I HA 0.052 4.222 4.170 0.000 0.000 0.296 311 I C 1.216 177.386 176.117 0.089 0.000 1.220 311 I CA 0.077 61.403 61.300 0.044 0.000 1.435 311 I CB 0.503 38.556 38.000 0.088 0.000 1.339 311 I HN 0.110 nan 8.210 nan 0.000 0.583 312 T N 0.741 115.334 114.554 0.064 0.000 3.054 312 T HA 0.110 4.460 4.350 0.000 0.000 0.259 312 T C 0.784 175.541 174.700 0.095 0.000 1.092 312 T CA 0.084 62.229 62.100 0.076 0.000 1.121 312 T CB -0.087 68.789 68.868 0.014 0.000 0.912 312 T HN 0.599 nan 8.240 nan 0.000 0.489 313 S N 3.317 119.014 115.700 -0.004 0.000 2.473 313 S HA 0.538 5.008 4.470 0.000 0.000 0.307 313 S C -2.801 171.524 174.600 -0.459 0.000 1.094 313 S CA -1.295 56.792 58.200 -0.188 0.000 1.070 313 S CB 1.789 64.894 63.200 -0.160 0.000 1.019 313 S HN 0.272 nan 8.310 nan 0.000 0.480 314 P HA 0.279 nan 4.420 nan 0.000 0.276 314 P C -2.759 174.101 177.300 -0.733 0.000 1.253 314 P CA -1.256 61.094 63.100 -1.250 0.000 0.766 314 P CB -0.360 30.517 31.700 -1.371 0.000 0.845 315 P HA -0.020 nan 4.420 nan 0.000 0.269 315 P C 1.448 178.236 177.300 -0.852 0.000 1.209 315 P CA 0.045 62.626 63.100 -0.866 0.000 0.776 315 P CB 0.304 31.174 31.700 -1.383 0.000 0.876 316 S N 1.942 117.271 115.700 -0.618 0.000 2.374 316 S HA -0.291 4.179 4.470 0.000 0.000 0.227 316 S C 1.744 176.159 174.600 -0.309 0.000 1.037 316 S CA 1.799 59.780 58.200 -0.364 0.000 1.024 316 S CB -1.756 61.329 63.200 -0.192 0.000 0.861 316 S HN 0.597 nan 8.310 nan 0.000 0.456 317 Y N 2.665 122.851 120.300 -0.190 0.000 2.639 317 Y HA 0.195 4.745 4.550 0.000 0.000 0.297 317 Y C 2.183 177.948 175.900 -0.224 0.000 1.151 317 Y CA 0.624 58.641 58.100 -0.139 0.000 1.335 317 Y CB -1.720 36.677 38.460 -0.105 0.000 0.994 317 Y HN 0.439 nan 8.280 nan 0.000 0.548 318 T N -3.467 110.762 114.554 -0.543 0.000 3.122 318 T HA 0.117 4.467 4.350 0.000 0.000 0.250 318 T C 0.446 175.034 174.700 -0.187 0.000 1.067 318 T CA -0.425 61.263 62.100 -0.687 0.000 0.966 318 T CB -0.278 67.909 68.868 -1.135 0.000 1.002 318 T HN 0.182 nan 8.240 nan 0.000 0.542 319 Q N 1.210 120.966 119.800 -0.074 0.000 2.308 319 Q HA 0.392 4.732 4.340 0.000 0.000 0.313 319 Q C 1.463 177.575 176.000 0.186 0.000 1.075 319 Q CA 1.887 57.699 55.803 0.015 0.000 0.995 319 Q CB -0.282 28.477 28.738 0.034 0.000 1.107 319 Q HN 0.633 nan 8.270 nan 0.000 0.380 320 G N 3.056 111.936 108.800 0.133 0.000 2.279 320 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 320 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 320 G C 0.051 175.018 174.900 0.112 0.000 1.015 320 G CA 0.002 45.252 45.100 0.249 0.000 0.621 320 G HN 0.661 nan 8.290 nan 0.000 0.506 321 N N 1.022 119.612 118.700 -0.184 0.000 2.444 321 N HA 0.693 5.433 4.740 0.000 0.000 0.262 321 N C 1.188 176.639 175.510 -0.098 0.000 0.974 321 N CA 0.573 53.358 53.050 -0.441 0.000 0.933 321 N CB 1.289 39.145 38.487 -1.052 0.000 1.137 321 N HN 0.536 nan 8.380 nan 0.000 0.498 322 A N 3.074 125.875 122.820 -0.031 0.000 2.015 322 A HA -0.002 4.318 4.320 0.000 0.000 0.219 322 A C 0.634 178.241 177.584 0.038 0.000 1.163 322 A CA 0.799 52.869 52.037 0.056 0.000 0.646 322 A CB -0.032 18.987 19.000 0.031 0.000 0.806 322 A HN 0.436 nan 8.150 nan 0.000 0.448 323 V N 1.640 121.542 119.914 -0.019 0.000 2.267 323 V HA 0.126 4.246 4.120 0.000 0.000 0.254 323 V C 0.346 176.494 176.094 0.091 0.000 1.144 323 V CA -0.065 62.215 62.300 -0.032 0.000 0.992 323 V CB -0.844 30.993 31.823 0.023 0.000 1.199 323 V HN 0.664 nan 8.190 nan 0.000 0.493 324 Y N 2.655 122.984 120.300 0.048 0.000 2.467 324 Y HA 0.478 5.028 4.550 0.000 0.000 0.250 324 Y C 0.404 176.371 175.900 0.112 0.000 1.155 324 Y CA -1.222 56.915 58.100 0.062 0.000 1.249 324 Y CB -0.156 38.197 38.460 -0.178 0.000 1.146 324 Y HN 0.643 nan 8.280 nan 0.000 0.524 325 N N -1.480 117.185 118.700 -0.058 0.000 2.647 325 N HA 0.182 4.922 4.740 0.000 0.000 0.266 325 N C 0.181 175.728 175.510 0.063 0.000 1.373 325 N CA -0.719 52.343 53.050 0.020 0.000 0.807 325 N CB 0.784 39.181 38.487 -0.150 0.000 1.513 325 N HN -0.106 nan 8.380 nan 0.000 0.505 326 E N 0.185 120.477 120.200 0.153 0.000 2.150 326 E HA -0.145 4.205 4.350 0.000 0.000 0.193 326 E C 1.093 177.766 176.600 0.121 0.000 0.985 326 E CA 0.894 57.462 56.400 0.279 0.000 0.814 326 E CB -0.076 29.908 29.700 0.473 0.000 0.752 326 E HN 0.750 nan 8.360 nan 0.000 0.466 327 K N 1.024 121.239 120.400 -0.308 0.000 2.026 327 K HA -0.096 4.224 4.320 0.000 0.000 0.208 327 K C 2.247 178.755 176.600 -0.153 0.000 1.048 327 K CA 0.842 56.805 56.287 -0.540 0.000 0.929 327 K CB -0.107 31.729 32.500 -1.106 0.000 0.713 327 K HN 0.062 nan 8.250 nan 0.000 0.439 328 L N 0.195 121.299 121.223 -0.198 0.000 2.083 328 L HA -0.193 4.147 4.340 0.000 0.000 0.209 328 L C 2.563 179.426 176.870 -0.012 0.000 1.083 328 L CA 1.093 55.854 54.840 -0.132 0.000 0.752 328 L CB -0.582 41.331 42.059 -0.243 0.000 0.899 328 L HN 0.284 nan 8.230 nan 0.000 0.433 329 Y N 1.556 121.795 120.300 -0.101 0.000 2.133 329 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 329 Y C 2.459 178.265 175.900 -0.156 0.000 1.134 329 Y CA 1.755 59.815 58.100 -0.067 0.000 1.133 329 Y CB -0.392 38.074 38.460 0.009 0.000 0.987 329 Y HN 0.186 nan 8.280 nan 0.000 0.502 330 I N -2.387 117.868 120.570 -0.524 0.000 2.361 330 I HA -0.264 3.906 4.170 0.000 0.000 0.251 330 I C 2.007 177.610 176.117 -0.856 0.000 1.133 330 I CA 1.840 62.479 61.300 -1.101 0.000 1.413 330 I CB -0.845 36.287 38.000 -1.447 0.000 1.073 330 I HN 0.169 nan 8.210 nan 0.000 0.424 331 H N 1.338 120.160 119.070 -0.413 0.000 2.495 331 H HA 0.147 4.703 4.556 0.000 0.000 0.287 331 H C 2.366 177.576 175.328 -0.198 0.000 1.033 331 H CA 1.315 57.202 56.048 -0.268 0.000 1.307 331 H CB 0.320 29.965 29.762 -0.196 0.000 1.401 331 H HN 0.559 nan 8.280 nan 0.000 0.555 332 A N 0.625 123.380 122.820 -0.107 0.000 1.878 332 A HA -0.002 4.318 4.320 0.000 0.000 0.213 332 A C 2.403 179.941 177.584 -0.076 0.000 1.192 332 A CA 0.463 52.467 52.037 -0.054 0.000 0.619 332 A CB -0.398 18.604 19.000 0.003 0.000 0.837 332 A HN 0.309 nan 8.150 nan 0.000 0.446 333 I N -0.492 119.971 120.570 -0.178 0.000 2.617 333 I HA -0.022 4.148 4.170 0.000 0.000 0.256 333 I C 2.297 178.389 176.117 -0.041 0.000 1.167 333 I CA 0.911 62.154 61.300 -0.095 0.000 1.469 333 I CB -0.212 37.690 38.000 -0.163 0.000 1.098 333 I HN 0.347 nan 8.210 nan 0.000 0.436 334 G N 1.842 110.586 108.800 -0.094 0.000 2.491 334 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 334 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 334 G C -0.681 174.170 174.900 -0.082 0.000 1.180 334 G CA 0.951 46.032 45.100 -0.032 0.000 0.774 334 G HN 0.328 nan 8.290 nan 0.000 0.562 335 P HA 0.015 nan 4.420 nan 0.000 0.218 335 P C 2.005 179.285 177.300 -0.033 0.000 1.149 335 P CA 0.580 63.649 63.100 -0.052 0.000 0.817 335 P CB -0.072 31.608 31.700 -0.033 0.000 0.785 336 L N -1.625 119.601 121.223 0.005 0.000 2.093 336 L HA -0.131 4.209 4.340 0.000 0.000 0.208 336 L C 2.352 179.305 176.870 0.138 0.000 1.085 336 L CA 1.180 56.061 54.840 0.068 0.000 0.755 336 L CB -0.971 41.171 42.059 0.138 0.000 0.904 336 L HN -0.009 nan 8.230 nan 0.000 0.435 337 L N -0.062 121.212 121.223 0.084 0.000 2.046 337 L HA -0.198 4.142 4.340 0.000 0.000 0.208 337 L C 2.935 179.851 176.870 0.077 0.000 1.077 337 L CA 1.222 56.117 54.840 0.092 0.000 0.747 337 L CB -0.772 41.181 42.059 -0.177 0.000 0.896 337 L HN 0.241 nan 8.230 nan 0.000 0.432 338 A N 0.308 123.113 122.820 -0.025 0.000 1.933 338 A HA -0.207 4.113 4.320 0.000 0.000 0.218 338 A C 2.020 179.596 177.584 -0.013 0.000 1.175 338 A CA 1.865 53.890 52.037 -0.020 0.000 0.628 338 A CB -0.557 18.409 19.000 -0.058 0.000 0.814 338 A HN 0.455 nan 8.150 nan 0.000 0.444 339 N N -0.185 118.468 118.700 -0.078 0.000 2.309 339 N HA -0.104 4.636 4.740 0.000 0.000 0.182 339 N C 0.809 176.166 175.510 -0.255 0.000 1.018 339 N CA 1.090 54.023 53.050 -0.195 0.000 0.876 339 N CB -0.426 37.865 38.487 -0.326 0.000 0.972 339 N HN 0.612 nan 8.380 nan 0.000 0.434 340 H N -0.916 118.199 119.070 0.074 0.000 2.519 340 H HA 0.289 4.845 4.556 0.000 0.000 0.289 340 H C 1.139 176.544 175.328 0.128 0.000 1.040 340 H CA 0.582 56.687 56.048 0.095 0.000 1.165 340 H CB 0.254 30.078 29.762 0.103 0.000 1.462 340 H HN 0.312 nan 8.280 nan 0.000 0.555 341 G N 0.543 109.459 108.800 0.194 0.000 2.195 341 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 341 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 341 G C -0.230 174.842 174.900 0.285 0.000 0.990 341 G CA -0.102 45.123 45.100 0.208 0.000 0.639 341 G HN 0.357 nan 8.290 nan 0.000 0.514 342 W N 3.270 124.577 121.300 0.011 0.000 2.347 342 W HA 0.804 5.464 4.660 0.000 0.000 0.321 342 W C -0.093 176.297 176.519 -0.215 0.000 0.971 342 W CA -1.246 55.970 57.345 -0.215 0.000 1.508 342 W CB 0.528 29.771 29.460 -0.362 0.000 1.299 342 W HN 0.050 nan 8.180 nan 0.000 0.399 343 S N 4.014 119.831 115.700 0.195 0.000 2.687 343 S HA 0.267 4.737 4.470 0.000 0.000 0.283 343 S C 0.357 174.964 174.600 0.011 0.000 1.170 343 S CA -0.377 57.843 58.200 0.033 0.000 1.008 343 S CB 1.003 64.241 63.200 0.062 0.000 1.026 343 S HN 0.475 nan 8.310 nan 0.000 0.541 344 N N -0.021 118.616 118.700 -0.105 0.000 2.754 344 N HA -0.167 4.573 4.740 0.000 0.000 0.248 344 N C -0.486 174.919 175.510 -0.175 0.000 1.093 344 N CA 0.834 53.853 53.050 -0.053 0.000 0.699 344 N CB -1.372 37.236 38.487 0.202 0.000 1.016 344 N HN 0.672 nan 8.380 nan 0.000 0.552 345 A N 0.027 122.465 122.820 -0.637 0.000 2.289 345 A HA 0.709 5.029 4.320 0.000 0.000 0.298 345 A C 0.005 177.014 177.584 -0.959 0.000 1.208 345 A CA -0.150 51.324 52.037 -0.939 0.000 0.845 345 A CB 0.412 18.296 19.000 -1.861 0.000 1.125 345 A HN 0.170 nan 8.150 nan 0.000 0.517 346 F N 0.533 120.196 119.950 -0.477 0.000 2.613 346 F HA 0.831 5.358 4.527 0.000 0.000 0.342 346 F C -0.315 175.271 175.800 -0.358 0.000 1.066 346 F CA -0.568 57.306 58.000 -0.210 0.000 1.002 346 F CB 1.662 40.679 39.000 0.029 0.000 1.319 346 F HN 0.489 nan 8.300 nan 0.000 0.495 347 F N 0.745 120.784 119.950 0.150 0.000 2.620 347 F HA 0.734 5.261 4.527 0.000 0.000 0.320 347 F C -0.430 175.285 175.800 -0.143 0.000 1.069 347 F CA -1.508 56.510 58.000 0.030 0.000 0.953 347 F CB 1.704 40.645 39.000 -0.098 0.000 1.322 347 F HN 0.254 nan 8.300 nan 0.000 0.479 348 I N -1.333 119.192 120.570 -0.075 0.000 2.769 348 I HA 0.839 5.009 4.170 0.000 0.000 0.298 348 I C -1.272 174.749 176.117 -0.161 0.000 1.128 348 I CA -0.593 60.491 61.300 -0.360 0.000 1.031 348 I CB 2.479 40.050 38.000 -0.715 0.000 1.235 348 I HN 0.442 nan 8.210 nan 0.000 0.423 349 T N 2.509 116.973 114.554 -0.151 0.000 2.881 349 T HA 0.244 4.594 4.350 0.000 0.000 0.290 349 T C -0.921 173.810 174.700 0.052 0.000 1.000 349 T CA -0.280 61.829 62.100 0.015 0.000 0.978 349 T CB 1.562 70.512 68.868 0.137 0.000 0.997 349 T HN 0.655 nan 8.240 nan 0.000 0.443 350 D N 2.155 122.589 120.400 0.057 0.000 2.383 350 D HA 0.112 4.752 4.640 0.000 0.000 0.252 350 D C 0.330 176.693 176.300 0.105 0.000 1.166 350 D CA 0.203 54.244 54.000 0.069 0.000 0.879 350 D CB 0.853 41.661 40.800 0.013 0.000 1.164 350 D HN 0.323 nan 8.370 nan 0.000 0.462 351 Q N 2.256 122.135 119.800 0.131 0.000 2.093 351 Q HA 0.171 4.511 4.340 0.000 0.000 0.217 351 Q C 1.521 177.459 176.000 -0.102 0.000 0.785 351 Q CA -0.116 55.749 55.803 0.102 0.000 1.038 351 Q CB 1.211 30.055 28.738 0.176 0.000 1.190 351 Q HN 0.660 nan 8.270 nan 0.000 0.468 352 G N 1.204 109.765 108.800 -0.400 0.000 2.479 352 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 352 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 352 G C 1.150 175.728 174.900 -0.538 0.000 1.115 352 G CA 0.429 44.890 45.100 -1.065 0.000 0.757 352 G HN 0.146 nan 8.290 nan 0.000 0.560 353 R N -0.370 119.984 120.500 -0.243 0.000 2.661 353 R HA 0.258 4.598 4.340 0.000 0.000 0.429 353 R C 0.281 176.612 176.300 0.052 0.000 1.044 353 R CA -0.061 55.980 56.100 -0.099 0.000 1.065 353 R CB 0.843 31.124 30.300 -0.031 0.000 1.377 353 R HN 0.142 nan 8.270 nan 0.000 0.600 354 S N -0.505 115.218 115.700 0.039 0.000 2.578 354 S HA 0.072 4.542 4.470 0.000 0.000 0.231 354 S C 1.601 176.258 174.600 0.095 0.000 0.994 354 S CA 0.011 58.277 58.200 0.109 0.000 0.956 354 S CB 1.234 64.514 63.200 0.132 0.000 0.870 354 S HN 0.572 nan 8.310 nan 0.000 0.494 355 G N 2.031 110.874 108.800 0.071 0.000 2.432 355 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 355 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 355 G C 0.553 175.480 174.900 0.044 0.000 1.135 355 G CA 0.567 45.710 45.100 0.072 0.000 0.767 355 G HN 0.401 nan 8.290 nan 0.000 0.550 356 K N 0.683 121.098 120.400 0.025 0.000 2.265 356 K HA 0.363 4.683 4.320 0.000 0.000 0.267 356 K C -0.923 175.696 176.600 0.031 0.000 0.994 356 K CA -0.491 55.801 56.287 0.008 0.000 0.860 356 K CB 0.654 33.134 32.500 -0.035 0.000 1.099 356 K HN -0.042 nan 8.250 nan 0.000 0.448 357 Q N 4.094 123.911 119.800 0.029 0.000 2.305 357 Q HA 0.390 4.730 4.340 0.000 0.000 0.271 357 Q C -2.253 173.749 176.000 0.003 0.000 1.046 357 Q CA -1.800 54.028 55.803 0.041 0.000 0.798 357 Q CB 1.737 30.507 28.738 0.052 0.000 1.286 357 Q HN 0.716 nan 8.270 nan 0.000 0.435 358 P HA 0.178 nan 4.420 nan 0.000 0.274 358 P C 0.019 177.381 177.300 0.103 0.000 1.246 358 P CA -0.211 62.927 63.100 0.063 0.000 0.795 358 P CB 0.658 32.343 31.700 -0.025 0.000 1.006 359 T N -2.937 111.720 114.554 0.173 0.000 2.753 359 T HA 0.310 4.660 4.350 0.000 0.000 0.309 359 T C 1.312 175.999 174.700 -0.021 0.000 1.043 359 T CA 0.072 62.175 62.100 0.005 0.000 0.964 359 T CB -0.204 68.591 68.868 -0.122 0.000 1.206 359 T HN 0.462 nan 8.240 nan 0.000 0.528 360 G N -0.641 108.084 108.800 -0.126 0.000 3.233 360 G HA2 0.178 4.138 3.960 0.000 0.000 0.227 360 G HA3 0.178 4.138 3.960 0.000 0.000 0.227 360 G C 0.325 175.134 174.900 -0.151 0.000 1.175 360 G CA -0.421 44.614 45.100 -0.109 0.000 0.781 360 G HN 0.719 nan 8.290 nan 0.000 0.542 361 Q N 0.080 119.716 119.800 -0.273 0.000 2.300 361 Q HA 0.128 4.468 4.340 0.000 0.000 0.280 361 Q C 0.979 176.864 176.000 -0.193 0.000 1.033 361 Q CA 0.282 55.875 55.803 -0.350 0.000 0.903 361 Q CB 0.857 29.186 28.738 -0.681 0.000 1.195 361 Q HN 0.403 nan 8.270 nan 0.000 0.386 362 Q N 0.957 120.698 119.800 -0.099 0.000 2.339 362 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 362 Q C -0.091 175.932 176.000 0.039 0.000 0.925 362 Q CA 0.649 56.446 55.803 -0.009 0.000 0.898 362 Q CB 0.747 29.473 28.738 -0.020 0.000 1.013 362 Q HN 0.462 nan 8.270 nan 0.000 0.504 363 Q N -1.368 118.443 119.800 0.019 0.000 2.331 363 Q HA 0.034 4.375 4.340 0.000 0.000 0.272 363 Q C -0.556 175.532 176.000 0.147 0.000 1.062 363 Q CA -0.411 55.463 55.803 0.118 0.000 0.806 363 Q CB 1.244 30.042 28.738 0.101 0.000 1.312 363 Q HN 0.222 nan 8.270 nan 0.000 0.431 364 W N 3.272 124.614 121.300 0.070 0.000 2.350 364 W HA -0.049 4.611 4.660 0.000 0.000 0.289 364 W C 1.400 177.978 176.519 0.098 0.000 1.215 364 W CA 2.119 59.510 57.345 0.076 0.000 1.236 364 W CB -0.239 29.419 29.460 0.331 0.000 1.130 364 W HN 0.822 nan 8.180 nan 0.000 0.541 365 G N -0.305 108.666 108.800 0.285 0.000 2.776 365 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 365 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 365 G C -0.014 174.988 174.900 0.170 0.000 1.145 365 G CA -0.004 45.190 45.100 0.156 0.000 0.791 365 G HN -0.009 nan 8.290 nan 0.000 0.530 366 D N 0.799 121.273 120.400 0.124 0.000 2.344 366 D HA 0.101 4.741 4.640 0.000 0.000 0.253 366 D C 1.153 177.447 176.300 -0.011 0.000 1.255 366 D CA -0.493 53.511 54.000 0.006 0.000 0.894 366 D CB 0.302 41.070 40.800 -0.054 0.000 1.067 366 D HN 0.608 nan 8.370 nan 0.000 0.492 367 W N 1.163 122.451 121.300 -0.021 0.000 3.058 367 W HA 0.188 4.848 4.660 -0.000 0.000 0.306 367 W C -0.043 176.551 176.519 0.125 0.000 1.188 367 W CA -0.555 56.832 57.345 0.070 0.000 1.651 367 W CB -0.453 28.972 29.460 -0.058 0.000 1.051 367 W HN 0.209 nan 8.180 nan 0.000 0.592 368 c N 5.376 123.638 118.600 -0.564 0.000 2.394 368 c HA 0.203 4.773 4.570 0.000 0.000 0.362 368 c C 1.080 175.094 174.090 -0.128 0.000 1.268 368 c CA -0.317 55.769 56.329 -0.405 0.000 1.828 368 c CB -1.290 40.686 42.510 -0.890 0.000 2.442 368 c HN 0.346 nan 8.230 nan 0.000 0.549 369 N N 3.910 122.606 118.700 -0.008 0.000 2.702 369 N HA -0.159 4.581 4.740 0.000 0.000 0.261 369 N C -0.100 175.492 175.510 0.137 0.000 0.965 369 N CA 0.594 53.614 53.050 -0.051 0.000 0.795 369 N CB -0.850 37.696 38.487 0.098 0.000 0.909 369 N HN 0.620 nan 8.380 nan 0.000 0.546 370 V N 1.517 121.422 119.914 -0.015 0.000 2.617 370 V HA -0.047 4.073 4.120 0.000 0.000 0.304 370 V C 1.565 177.603 176.094 -0.093 0.000 1.040 370 V CA -0.092 62.062 62.300 -0.243 0.000 1.149 370 V CB 0.155 31.452 31.823 -0.877 0.000 0.914 370 V HN 0.325 nan 8.190 nan 0.000 0.487 371 I N 2.101 122.594 120.570 -0.128 0.000 2.662 371 I HA 0.722 4.892 4.170 0.000 0.000 0.291 371 I C 1.003 176.999 176.117 -0.202 0.000 1.046 371 I CA 0.163 61.368 61.300 -0.160 0.000 1.361 371 I CB 0.746 38.677 38.000 -0.116 0.000 1.429 371 I HN 0.839 nan 8.210 nan 0.000 0.558 372 G N 2.931 111.597 108.800 -0.223 0.000 2.212 372 G HA2 -0.182 3.778 3.960 0.000 0.000 0.255 372 G HA3 -0.182 3.778 3.960 0.000 0.000 0.255 372 G C 0.004 174.797 174.900 -0.178 0.000 1.062 372 G CA 0.204 45.196 45.100 -0.181 0.000 0.815 372 G HN 1.332 nan 8.290 nan 0.000 0.497 373 T N -2.414 111.997 114.554 -0.239 0.000 2.930 373 T HA 0.943 5.293 4.350 0.000 0.000 0.290 373 T C 0.263 174.817 174.700 -0.243 0.000 1.052 373 T CA 0.016 62.015 62.100 -0.169 0.000 1.017 373 T CB 2.937 71.771 68.868 -0.056 0.000 1.137 373 T HN 1.725 nan 8.240 nan 0.000 0.511 374 G N 0.172 108.867 108.800 -0.174 0.000 2.690 374 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 374 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 374 G C -1.323 173.476 174.900 -0.168 0.000 1.403 374 G CA -0.981 43.980 45.100 -0.233 0.000 0.864 374 G HN 0.578 nan 8.290 nan 0.000 0.480 375 F N 0.544 120.479 119.950 -0.025 0.000 2.602 375 F HA 0.446 4.973 4.527 -0.000 0.000 0.367 375 F C 1.360 177.209 175.800 0.082 0.000 1.126 375 F CA 1.258 59.236 58.000 -0.036 0.000 1.321 375 F CB 1.054 40.222 39.000 0.281 0.000 1.094 375 F HN 0.577 nan 8.300 nan 0.000 0.594 376 G N 2.081 111.042 108.800 0.268 0.000 3.008 376 G HA2 0.500 4.460 3.960 0.000 0.000 0.181 376 G HA3 0.500 4.460 3.960 0.000 0.000 0.181 376 G C -0.420 174.688 174.900 0.347 0.000 1.309 376 G CA -1.108 44.139 45.100 0.243 0.000 1.009 376 G HN 0.525 nan 8.290 nan 0.000 0.584 377 I N 1.857 122.519 120.570 0.154 0.000 2.906 377 I HA -0.048 4.122 4.170 0.000 0.000 0.301 377 I C 0.606 176.823 176.117 0.166 0.000 1.221 377 I CA 0.006 61.294 61.300 -0.021 0.000 1.435 377 I CB 0.210 37.930 38.000 -0.467 0.000 1.345 377 I HN 0.157 nan 8.210 nan 0.000 0.558 378 R N 6.909 127.419 120.500 0.017 0.000 2.643 378 R HA 0.238 4.578 4.340 0.000 0.000 0.270 378 R C -2.274 173.966 176.300 -0.099 0.000 1.061 378 R CA -2.054 53.971 56.100 -0.125 0.000 1.107 378 R CB -0.458 29.732 30.300 -0.183 0.000 0.999 378 R HN 0.274 nan 8.270 nan 0.000 0.460 379 P HA -0.013 nan 4.420 nan 0.000 0.262 379 P C -0.471 176.833 177.300 0.006 0.000 1.182 379 P CA 0.679 63.748 63.100 -0.051 0.000 0.761 379 P CB 0.684 32.310 31.700 -0.123 0.000 0.795 380 S N 1.973 117.709 115.700 0.061 0.000 2.580 380 S HA 0.537 5.007 4.470 0.000 0.000 0.281 380 S C 0.217 174.753 174.600 -0.106 0.000 1.129 380 S CA -0.072 58.148 58.200 0.033 0.000 0.862 380 S CB 0.575 63.841 63.200 0.111 0.000 1.090 380 S HN 0.258 nan 8.310 nan 0.000 0.451 381 A N 2.926 125.685 122.820 -0.101 0.000 2.178 381 A HA 0.307 4.627 4.320 0.000 0.000 0.211 381 A C 0.714 178.204 177.584 -0.157 0.000 1.157 381 A CA 0.315 52.247 52.037 -0.175 0.000 0.780 381 A CB -0.581 18.391 19.000 -0.047 0.000 0.828 381 A HN 0.676 nan 8.150 nan 0.000 0.476 382 N N 0.932 119.588 118.700 -0.073 0.000 3.050 382 N HA 0.117 4.857 4.740 0.000 0.000 0.289 382 N C 1.169 176.675 175.510 -0.008 0.000 1.209 382 N CA 0.709 53.745 53.050 -0.023 0.000 1.154 382 N CB 0.336 38.840 38.487 0.027 0.000 1.444 382 N HN 0.436 nan 8.380 nan 0.000 0.529 383 T N -2.753 111.702 114.554 -0.165 0.000 3.057 383 T HA 0.140 4.490 4.350 0.000 0.000 0.254 383 T C 1.489 176.225 174.700 0.061 0.000 1.094 383 T CA 0.393 62.343 62.100 -0.250 0.000 1.088 383 T CB -0.047 68.358 68.868 -0.772 0.000 0.934 383 T HN 0.311 nan 8.240 nan 0.000 0.497 384 G N 1.332 110.166 108.800 0.058 0.000 2.179 384 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 384 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 384 G C -0.308 174.684 174.900 0.155 0.000 1.010 384 G CA 0.374 45.542 45.100 0.114 0.000 0.736 384 G HN 0.767 nan 8.290 nan 0.000 0.513 385 D N -0.469 120.020 120.400 0.148 0.000 2.787 385 D HA 0.462 5.102 4.640 0.000 0.000 0.246 385 D C 1.607 178.018 176.300 0.184 0.000 1.150 385 D CA 0.171 54.312 54.000 0.234 0.000 0.864 385 D CB 1.369 42.429 40.800 0.433 0.000 1.481 385 D HN 0.191 nan 8.370 nan 0.000 0.509 386 S N 2.869 118.697 115.700 0.213 0.000 2.465 386 S HA -0.112 4.358 4.470 0.000 0.000 0.241 386 S C 1.704 176.452 174.600 0.246 0.000 1.000 386 S CA 0.653 58.980 58.200 0.212 0.000 0.964 386 S CB -0.041 63.274 63.200 0.191 0.000 0.763 386 S HN 0.614 nan 8.310 nan 0.000 0.512 387 L N -0.656 120.657 121.223 0.150 0.000 2.575 387 L HA 0.458 4.798 4.340 0.000 0.000 0.228 387 L C 0.183 177.197 176.870 0.239 0.000 1.075 387 L CA -0.169 54.731 54.840 0.100 0.000 0.867 387 L CB 0.239 42.102 42.059 -0.327 0.000 1.097 387 L HN 0.253 nan 8.230 nan 0.000 0.485 388 L N 0.563 121.840 121.223 0.091 0.000 2.261 388 L HA 0.205 4.545 4.340 0.000 0.000 0.289 388 L C 0.794 177.561 176.870 -0.172 0.000 1.059 388 L CA 0.316 55.099 54.840 -0.096 0.000 0.816 388 L CB 0.613 42.413 42.059 -0.433 0.000 1.191 388 L HN -0.060 nan 8.230 nan 0.000 0.431 389 D N 1.285 121.613 120.400 -0.120 0.000 2.144 389 D HA -0.024 4.616 4.640 0.000 0.000 0.200 389 D C 0.346 176.353 176.300 -0.487 0.000 0.978 389 D CA 0.959 54.844 54.000 -0.192 0.000 0.833 389 D CB 0.454 41.244 40.800 -0.017 0.000 0.961 389 D HN 0.461 nan 8.370 nan 0.000 0.470 390 S N -1.690 113.567 115.700 -0.739 0.000 2.565 390 S HA 0.366 4.836 4.470 0.000 0.000 0.274 390 S C -1.783 172.337 174.600 -0.801 0.000 1.144 390 S CA -0.794 56.874 58.200 -0.886 0.000 0.849 390 S CB 0.116 62.521 63.200 -1.326 0.000 1.103 390 S HN -0.149 nan 8.310 nan 0.000 0.455 391 F N 2.554 122.247 119.950 -0.429 0.000 2.396 391 F HA 0.626 5.153 4.527 0.000 0.000 0.343 391 F C 0.703 176.393 175.800 -0.183 0.000 1.104 391 F CA -0.293 57.521 58.000 -0.310 0.000 1.161 391 F CB 1.581 40.442 39.000 -0.231 0.000 1.146 391 F HN 0.487 nan 8.300 nan 0.000 0.522 392 V N -0.780 119.219 119.914 0.142 0.000 3.130 392 V HA 0.573 4.693 4.120 0.000 0.000 0.310 392 V C -1.899 174.480 176.094 0.475 0.000 1.158 392 V CA -1.122 61.322 62.300 0.239 0.000 1.029 392 V CB 2.217 34.129 31.823 0.147 0.000 1.057 392 V HN 0.634 nan 8.190 nan 0.000 0.436 393 W N 2.005 123.415 121.300 0.183 0.000 2.394 393 W HA 0.747 5.407 4.660 0.000 0.000 0.312 393 W C 0.474 177.131 176.519 0.230 0.000 0.981 393 W CA -1.078 56.369 57.345 0.169 0.000 1.519 393 W CB 1.058 30.608 29.460 0.150 0.000 1.304 393 W HN 0.509 nan 8.180 nan 0.000 0.412 394 V N 1.559 121.619 119.914 0.243 0.000 2.326 394 V HA -0.065 4.055 4.120 0.000 0.000 0.238 394 V C 1.044 177.418 176.094 0.467 0.000 1.038 394 V CA 0.808 63.182 62.300 0.123 0.000 1.032 394 V CB -0.611 31.078 31.823 -0.223 0.000 0.675 394 V HN 0.082 nan 8.190 nan 0.000 0.467 395 K N 2.819 123.427 120.400 0.347 0.000 2.383 395 K HA 0.168 4.488 4.320 0.000 0.000 0.286 395 K C -2.786 173.898 176.600 0.141 0.000 1.051 395 K CA -1.968 54.471 56.287 0.254 0.000 0.974 395 K CB 0.591 33.101 32.500 0.017 0.000 0.968 395 K HN 0.168 nan 8.250 nan 0.000 0.475 396 P HA 0.129 nan 4.420 nan 0.000 0.275 396 P C -0.415 176.991 177.300 0.177 0.000 1.276 396 P CA -0.295 62.841 63.100 0.061 0.000 0.782 396 P CB 1.092 32.847 31.700 0.091 0.000 0.851 397 G N 2.782 111.733 108.800 0.252 0.000 2.202 397 G HA2 0.303 4.263 3.960 0.000 0.000 0.251 397 G HA3 0.303 4.263 3.960 0.000 0.000 0.251 397 G C 1.065 176.268 174.900 0.505 0.000 1.219 397 G CA 0.483 45.797 45.100 0.357 0.000 0.943 397 G HN 0.783 nan 8.290 nan 0.000 0.465 398 G N 1.924 110.807 108.800 0.139 0.000 2.352 398 G HA2 -0.200 3.760 3.960 0.000 0.000 0.204 398 G HA3 -0.200 3.760 3.960 0.000 0.000 0.204 398 G C 0.253 174.855 174.900 -0.495 0.000 1.004 398 G CA 0.003 44.890 45.100 -0.356 0.000 0.648 398 G HN 0.721 nan 8.290 nan 0.000 0.491 399 E N 0.877 121.037 120.200 -0.068 0.000 2.223 399 E HA 0.434 4.784 4.350 0.000 0.000 0.282 399 E C 0.493 177.057 176.600 -0.061 0.000 1.046 399 E CA -0.370 56.047 56.400 0.029 0.000 0.857 399 E CB 1.527 31.308 29.700 0.134 0.000 1.055 399 E HN 0.335 nan 8.360 nan 0.000 0.409 400 C N 3.339 122.631 119.300 -0.013 0.000 2.702 400 C HA -0.044 4.416 4.460 0.000 0.000 0.411 400 C C 1.287 176.252 174.990 -0.042 0.000 1.286 400 C CA -0.128 58.885 59.018 -0.009 0.000 1.979 400 C CB -0.158 27.574 27.740 -0.014 0.000 2.728 400 C HN 0.768 nan 8.230 nan 0.000 0.652 401 D N 0.888 121.277 120.400 -0.018 0.000 2.327 401 D HA 0.253 4.893 4.640 0.000 0.000 0.205 401 D C 0.665 177.066 176.300 0.167 0.000 0.989 401 D CA 1.261 55.308 54.000 0.079 0.000 0.873 401 D CB 0.373 41.281 40.800 0.179 0.000 0.955 401 D HN 0.892 nan 8.370 nan 0.000 0.515 402 G N -0.519 108.332 108.800 0.085 0.000 2.384 402 G HA2 0.199 4.159 3.960 0.000 0.000 0.300 402 G HA3 0.199 4.159 3.960 0.000 0.000 0.300 402 G C -1.006 173.904 174.900 0.017 0.000 1.582 402 G CA -0.711 44.443 45.100 0.090 0.000 0.875 402 G HN -0.113 nan 8.290 nan 0.000 0.628 403 T N -0.756 113.826 114.554 0.047 0.000 2.913 403 T HA 0.460 4.810 4.350 0.000 0.000 0.297 403 T C 1.638 176.431 174.700 0.154 0.000 1.029 403 T CA 0.733 62.862 62.100 0.047 0.000 1.104 403 T CB 0.695 69.610 68.868 0.078 0.000 0.964 403 T HN 1.518 nan 8.240 nan 0.000 0.532 404 S N 2.145 117.910 115.700 0.108 0.000 2.557 404 S HA 0.155 4.625 4.470 0.000 0.000 0.223 404 S C 0.321 175.009 174.600 0.146 0.000 0.969 404 S CA -0.522 57.812 58.200 0.223 0.000 0.927 404 S CB 0.144 63.387 63.200 0.072 0.000 0.806 404 S HN 0.737 nan 8.310 nan 0.000 0.489 405 D N 3.150 123.575 120.400 0.040 0.000 2.352 405 D HA 0.163 4.803 4.640 0.000 0.000 0.245 405 D C 1.303 177.275 176.300 -0.547 0.000 1.224 405 D CA 0.221 54.117 54.000 -0.173 0.000 0.879 405 D CB 1.385 42.131 40.800 -0.090 0.000 1.057 405 D HN 0.358 nan 8.370 nan 0.000 0.491 406 S N 1.880 116.962 115.700 -1.030 0.000 2.440 406 S HA -0.210 4.260 4.470 0.000 0.000 0.238 406 S C 1.648 175.825 174.600 -0.705 0.000 1.010 406 S CA 1.305 58.509 58.200 -1.661 0.000 0.972 406 S CB -0.174 62.434 63.200 -0.986 0.000 0.774 406 S HN 0.407 nan 8.310 nan 0.000 0.501 407 S N 0.683 116.162 115.700 -0.368 0.000 2.535 407 S HA 0.621 5.091 4.470 0.000 0.000 0.214 407 S C 0.695 175.247 174.600 -0.080 0.000 0.980 407 S CA -0.093 58.005 58.200 -0.169 0.000 0.907 407 S CB -0.226 62.900 63.200 -0.123 0.000 0.790 407 S HN 0.747 nan 8.310 nan 0.000 0.510 408 A N 3.475 126.255 122.820 -0.067 0.000 2.351 408 A HA 0.634 4.954 4.320 0.000 0.000 0.257 408 A C -2.202 175.428 177.584 0.077 0.000 1.087 408 A CA -1.691 50.354 52.037 0.012 0.000 0.798 408 A CB -0.202 18.812 19.000 0.023 0.000 1.033 408 A HN 0.385 nan 8.150 nan 0.000 0.488 409 P HA 0.215 nan 4.420 nan 0.000 0.272 409 P C -0.445 176.922 177.300 0.111 0.000 1.223 409 P CA -0.029 63.119 63.100 0.081 0.000 0.784 409 P CB 0.479 32.211 31.700 0.053 0.000 0.923 410 R N -2.074 118.496 120.500 0.116 0.000 3.936 410 R HA -0.206 4.134 4.340 0.000 0.000 0.366 410 R C 0.061 176.454 176.300 0.154 0.000 1.158 410 R CA 0.172 56.341 56.100 0.115 0.000 0.969 410 R CB -2.794 27.562 30.300 0.093 0.000 1.504 410 R HN 0.413 nan 8.270 nan 0.000 0.538 411 F N 2.497 122.474 119.950 0.044 0.000 2.504 411 F HA 0.215 4.742 4.527 -0.000 0.000 0.369 411 F C 0.412 176.251 175.800 0.066 0.000 1.082 411 F CA -0.498 57.526 58.000 0.041 0.000 1.216 411 F CB 0.619 39.629 39.000 0.017 0.000 1.108 411 F HN -0.014 nan 8.300 nan 0.000 0.554 412 D N 3.843 123.812 120.400 -0.718 0.000 2.502 412 D HA 0.110 4.750 4.640 0.000 0.000 0.249 412 D C 0.760 176.504 176.300 -0.927 0.000 1.092 412 D CA -0.004 53.684 54.000 -0.521 0.000 0.839 412 D CB 2.054 42.838 40.800 -0.027 0.000 1.264 412 D HN 0.650 nan 8.370 nan 0.000 0.511 413 S N 2.957 118.229 115.700 -0.713 0.000 2.440 413 S HA -0.239 4.231 4.470 0.000 0.000 0.238 413 S C 1.479 175.850 174.600 -0.382 0.000 1.010 413 S CA 1.089 58.980 58.200 -0.515 0.000 0.972 413 S CB -0.480 62.583 63.200 -0.229 0.000 0.774 413 S HN 0.628 nan 8.310 nan 0.000 0.501 414 H N -0.014 118.823 119.070 -0.388 0.000 2.456 414 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 414 H C 1.622 176.626 175.328 -0.541 0.000 1.079 414 H CA 1.547 57.297 56.048 -0.496 0.000 1.322 414 H CB -0.279 29.003 29.762 -0.800 0.000 1.388 414 H HN 0.507 nan 8.280 nan 0.000 0.538 415 c N -0.319 118.057 118.600 -0.374 0.000 2.626 415 c HA 0.363 4.933 4.570 0.000 0.000 0.266 415 c C 2.177 176.216 174.090 -0.085 0.000 1.317 415 c CA 0.564 56.740 56.329 -0.254 0.000 1.716 415 c CB -0.906 41.487 42.510 -0.195 0.000 1.819 415 c HN 0.607 nan 8.230 nan 0.000 0.578 416 A N -0.488 122.290 122.820 -0.070 0.000 2.469 416 A HA 0.426 4.746 4.320 0.000 0.000 0.245 416 A C 0.562 178.134 177.584 -0.021 0.000 1.221 416 A CA -0.092 51.974 52.037 0.048 0.000 0.946 416 A CB -0.005 19.130 19.000 0.225 0.000 1.049 416 A HN 0.497 nan 8.150 nan 0.000 0.529 417 L N 0.736 121.903 121.223 -0.093 0.000 2.467 417 L HA 0.133 4.473 4.340 0.000 0.000 0.270 417 L C -0.920 175.911 176.870 -0.065 0.000 1.205 417 L CA -1.343 53.437 54.840 -0.099 0.000 0.828 417 L CB 0.581 42.550 42.059 -0.149 0.000 1.101 417 L HN 0.132 nan 8.230 nan 0.000 0.479 418 P HA -0.136 nan 4.420 nan 0.000 0.228 418 P C 0.160 177.431 177.300 -0.048 0.000 1.151 418 P CA 0.930 64.006 63.100 -0.041 0.000 0.770 418 P CB 0.007 31.686 31.700 -0.036 0.000 0.786 419 D N -1.017 119.342 120.400 -0.069 0.000 2.402 419 D HA 0.261 4.901 4.640 0.000 0.000 0.216 419 D C 0.204 176.451 176.300 -0.089 0.000 1.128 419 D CA -0.663 53.286 54.000 -0.084 0.000 0.833 419 D CB -0.163 40.572 40.800 -0.107 0.000 0.971 419 D HN 0.004 nan 8.370 nan 0.000 0.503 420 A N 0.649 123.432 122.820 -0.061 0.000 2.303 420 A HA 0.548 4.868 4.320 0.000 0.000 0.320 420 A C -0.610 177.006 177.584 0.053 0.000 1.192 420 A CA -0.835 51.185 52.037 -0.028 0.000 0.821 420 A CB 0.871 19.825 19.000 -0.078 0.000 1.188 420 A HN 0.241 nan 8.150 nan 0.000 0.492 421 L N 2.192 123.504 121.223 0.149 0.000 2.455 421 L HA 0.321 4.661 4.340 0.000 0.000 0.272 421 L C 0.157 177.234 176.870 0.346 0.000 1.174 421 L CA 1.331 56.307 54.840 0.227 0.000 0.869 421 L CB 0.253 42.457 42.059 0.241 0.000 1.130 421 L HN 0.808 nan 8.230 nan 0.000 0.474 422 Q N 5.049 124.995 119.800 0.244 0.000 2.456 422 Q HA 0.582 4.922 4.340 0.000 0.000 0.283 422 Q C -2.340 173.748 176.000 0.147 0.000 1.084 422 Q CA -1.761 54.138 55.803 0.160 0.000 0.801 422 Q CB 1.312 30.093 28.738 0.071 0.000 1.434 422 Q HN 0.561 nan 8.270 nan 0.000 0.419 423 P HA 0.401 nan 4.420 nan 0.000 0.275 423 P C -1.549 175.602 177.300 -0.248 0.000 1.228 423 P CA -0.265 62.813 63.100 -0.036 0.000 0.786 423 P CB 0.973 32.653 31.700 -0.034 0.000 0.927 424 A N 3.751 126.351 122.820 -0.368 0.000 2.386 424 A HA 0.752 5.072 4.320 0.000 0.000 0.311 424 A C -2.565 174.748 177.584 -0.451 0.000 1.068 424 A CA -1.639 49.914 52.037 -0.806 0.000 0.743 424 A CB 1.543 20.162 19.000 -0.636 0.000 1.258 424 A HN 0.431 nan 8.150 nan 0.000 0.429 425 P HA 0.202 nan 4.420 nan 0.000 0.293 425 P C -0.709 176.527 177.300 -0.107 0.000 1.304 425 P CA -0.347 62.635 63.100 -0.197 0.000 0.767 425 P CB 0.481 32.097 31.700 -0.140 0.000 1.247 426 Q N -0.824 118.959 119.800 -0.029 0.000 2.474 426 Q HA 0.223 4.563 4.340 0.000 0.000 0.256 426 Q C 0.243 176.255 176.000 0.020 0.000 1.048 426 Q CA 0.209 56.021 55.803 0.015 0.000 0.922 426 Q CB -0.017 28.743 28.738 0.036 0.000 1.288 426 Q HN 0.516 nan 8.270 nan 0.000 0.484 427 A N 0.626 123.472 122.820 0.043 0.000 2.546 427 A HA 0.366 4.686 4.320 0.000 0.000 0.243 427 A C 1.248 178.855 177.584 0.038 0.000 1.063 427 A CA 0.919 52.981 52.037 0.042 0.000 0.757 427 A CB -0.489 18.553 19.000 0.071 0.000 0.991 427 A HN 0.948 nan 8.150 nan 0.000 0.503 428 G N 1.155 109.962 108.800 0.011 0.000 2.336 428 G HA2 0.110 4.070 3.960 0.000 0.000 0.233 428 G HA3 0.110 4.070 3.960 0.000 0.000 0.233 428 G C 0.787 175.762 174.900 0.125 0.000 1.053 428 G CA 0.513 45.637 45.100 0.041 0.000 0.625 428 G HN 2.276 nan 8.290 nan 0.000 0.511 429 A N 0.833 123.721 122.820 0.112 0.000 2.425 429 A HA 0.431 4.751 4.320 0.000 0.000 0.242 429 A C 0.496 178.206 177.584 0.209 0.000 1.077 429 A CA 0.363 52.494 52.037 0.156 0.000 0.781 429 A CB 0.107 19.165 19.000 0.097 0.000 1.020 429 A HN 0.974 nan 8.150 nan 0.000 0.494 430 W N 2.769 124.114 121.300 0.075 0.000 2.251 430 W HA 0.278 4.938 4.660 -0.000 0.000 0.327 430 W C -1.323 175.315 176.519 0.199 0.000 1.361 430 W CA 0.194 57.604 57.345 0.109 0.000 1.234 430 W CB 0.597 30.075 29.460 0.029 0.000 1.212 430 W HN 0.478 nan 8.180 nan 0.000 0.557 431 F N 7.034 126.645 119.950 -0.565 0.000 2.451 431 F HA 0.108 4.635 4.527 0.000 0.000 0.367 431 F C 1.059 176.627 175.800 -0.387 0.000 1.100 431 F CA -1.302 56.513 58.000 -0.309 0.000 1.171 431 F CB 0.335 39.211 39.000 -0.206 0.000 1.405 431 F HN 0.478 nan 8.300 nan 0.000 0.482 432 Q N 4.410 124.264 119.800 0.091 0.000 2.029 432 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 432 Q C 2.026 178.083 176.000 0.096 0.000 0.999 432 Q CA 2.907 58.820 55.803 0.183 0.000 0.857 432 Q CB -0.211 28.727 28.738 0.334 0.000 0.926 432 Q HN 0.684 nan 8.270 nan 0.000 0.415 433 A N -0.949 121.910 122.820 0.066 0.000 1.948 433 A HA -0.225 4.095 4.320 0.000 0.000 0.220 433 A C 2.068 179.427 177.584 -0.374 0.000 1.177 433 A CA 1.721 53.701 52.037 -0.095 0.000 0.636 433 A CB -1.111 17.895 19.000 0.011 0.000 0.815 433 A HN 0.654 nan 8.150 nan 0.000 0.449 434 Y N -1.539 118.221 120.300 -0.900 0.000 2.263 434 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 434 Y C 1.966 177.581 175.900 -0.474 0.000 1.130 434 Y CA 1.645 59.233 58.100 -0.854 0.000 1.179 434 Y CB -0.337 37.374 38.460 -1.248 0.000 0.998 434 Y HN 0.383 nan 8.280 nan 0.000 0.532 435 F N -0.560 119.189 119.950 -0.335 0.000 2.134 435 F HA -0.197 4.330 4.527 0.000 0.000 0.299 435 F C 2.055 177.771 175.800 -0.139 0.000 1.097 435 F CA 1.605 59.493 58.000 -0.187 0.000 1.264 435 F CB -0.752 38.215 39.000 -0.056 0.000 1.001 435 F HN -0.159 nan 8.300 nan 0.000 0.479 436 V N 0.813 120.671 119.914 -0.092 0.000 2.407 436 V HA -0.336 3.784 4.120 0.000 0.000 0.248 436 V C 2.457 178.375 176.094 -0.293 0.000 1.055 436 V CA 2.249 64.464 62.300 -0.143 0.000 1.049 436 V CB -0.910 30.905 31.823 -0.013 0.000 0.662 436 V HN 0.519 nan 8.190 nan 0.000 0.455 437 Q N -0.206 119.353 119.800 -0.402 0.000 2.050 437 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 437 Q C 2.284 177.972 176.000 -0.520 0.000 0.980 437 Q CA 1.917 57.441 55.803 -0.465 0.000 0.840 437 Q CB -0.180 28.164 28.738 -0.657 0.000 0.898 437 Q HN 0.606 nan 8.270 nan 0.000 0.424 438 L N 0.387 121.171 121.223 -0.732 0.000 2.046 438 L HA -0.207 4.133 4.340 0.000 0.000 0.208 438 L C 2.541 179.003 176.870 -0.679 0.000 1.077 438 L CA 0.603 54.882 54.840 -0.934 0.000 0.747 438 L CB -0.462 40.635 42.059 -1.605 0.000 0.896 438 L HN 0.333 nan 8.230 nan 0.000 0.432 439 L N -0.601 120.324 121.223 -0.496 0.000 2.056 439 L HA -0.166 4.174 4.340 0.000 0.000 0.207 439 L C 2.460 179.334 176.870 0.006 0.000 1.078 439 L CA 2.050 56.847 54.840 -0.072 0.000 0.749 439 L CB -0.737 41.173 42.059 -0.249 0.000 0.901 439 L HN 0.134 nan 8.230 nan 0.000 0.433 440 T N 0.249 114.742 114.554 -0.103 0.000 2.746 440 T HA -0.104 4.246 4.350 0.000 0.000 0.267 440 T C 1.310 175.987 174.700 -0.038 0.000 1.039 440 T CA 1.609 63.675 62.100 -0.057 0.000 1.142 440 T CB -0.295 68.515 68.868 -0.097 0.000 0.866 440 T HN 0.339 nan 8.240 nan 0.000 0.444 441 N N 1.399 120.044 118.700 -0.091 0.000 2.313 441 N HA 0.334 5.074 4.740 0.000 0.000 0.207 441 N C 0.123 175.632 175.510 -0.001 0.000 1.141 441 N CA -0.127 52.883 53.050 -0.067 0.000 0.830 441 N CB 0.000 38.409 38.487 -0.130 0.000 1.008 441 N HN 0.376 nan 8.380 nan 0.000 0.481 442 A N 1.252 124.133 122.820 0.101 0.000 2.462 442 A HA 0.308 4.628 4.320 0.000 0.000 0.243 442 A C 0.344 178.010 177.584 0.137 0.000 1.076 442 A CA 0.058 52.243 52.037 0.247 0.000 0.773 442 A CB 0.071 19.439 19.000 0.614 0.000 1.010 442 A HN 0.277 nan 8.150 nan 0.000 0.493 443 N N 1.633 120.405 118.700 0.120 0.000 2.616 443 N HA 0.393 5.133 4.740 0.000 0.000 0.281 443 N C -3.334 172.198 175.510 0.037 0.000 1.145 443 N CA -1.345 51.729 53.050 0.041 0.000 0.919 443 N CB 1.596 40.101 38.487 0.031 0.000 1.509 443 N HN 0.210 nan 8.380 nan 0.000 0.537 444 P HA 0.005 nan 4.420 nan 0.000 0.265 444 P C -0.363 176.820 177.300 -0.194 0.000 1.187 444 P CA 0.131 63.160 63.100 -0.119 0.000 0.766 444 P CB 0.567 32.161 31.700 -0.175 0.000 0.820 445 S N 1.554 117.170 115.700 -0.141 0.000 2.580 445 S HA 0.236 4.706 4.470 0.000 0.000 0.274 445 S C 0.453 174.928 174.600 -0.208 0.000 1.329 445 S CA -0.233 57.916 58.200 -0.085 0.000 1.036 445 S CB -0.219 62.978 63.200 -0.006 0.000 0.919 445 S HN 0.246 nan 8.310 nan 0.000 0.515 446 F N 2.161 122.156 119.950 0.074 0.000 2.678 446 F HA 0.385 4.912 4.527 0.000 0.000 0.291 446 F C 0.847 176.675 175.800 0.047 0.000 1.123 446 F CA -0.113 57.923 58.000 0.061 0.000 1.395 446 F CB 0.049 39.097 39.000 0.079 0.000 1.121 446 F HN 0.328 nan 8.300 nan 0.000 0.592 447 L N 0.000 121.342 121.223 0.198 0.000 2.949 447 L HA 0.000 4.340 4.340 0.000 0.000 0.249 447 L CA 0.000 54.913 54.840 0.122 0.000 0.813 447 L CB 0.000 42.118 42.059 0.098 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502