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 3beq_1_A DATA FIRST_RESID 83 DATA SEQUENCE VILTGNSSLc PISGWAIYSK DNGIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPYRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGMGWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTIMT DGPSNGQASY KILKIEKGKV TKSIELNAPN YHYEEcScYP DATA SEQUENCE DTGKVMcVcR DNWHGSNRPW VSFDXQNLDY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGANGIKGF SFRYDNGVWI GRTKSTSSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XRQDIVAITD WSGYSGSFVL TGLDcMRPcF WVELIRGQPK DATA SEQUENCE EXNTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFSI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.012 176.094 -0.136 0.000 1.182 83 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 83 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 84 I N 2.892 123.422 120.570 -0.067 0.000 2.396 84 I HA 0.663 4.777 4.170 -0.092 0.000 0.292 84 I C 0.167 176.273 176.117 -0.018 0.000 0.999 84 I CA -0.723 60.553 61.300 -0.041 0.000 1.310 84 I CB 1.314 39.303 38.000 -0.018 0.000 1.404 84 I HN 0.633 nan 8.210 nan 0.000 0.496 85 L N 5.620 126.846 121.223 0.006 0.000 2.462 85 L HA 0.096 4.381 4.340 -0.092 0.000 0.272 85 L C 1.788 178.682 176.870 0.041 0.000 1.166 85 L CA -0.073 54.787 54.840 0.033 0.000 0.880 85 L CB 1.060 43.158 42.059 0.065 0.000 1.142 85 L HN 0.919 nan 8.230 nan 0.000 0.473 86 T N -1.172 113.403 114.554 0.035 0.000 2.812 86 T HA -0.068 4.227 4.350 -0.092 0.000 0.264 86 T C 1.466 176.195 174.700 0.048 0.000 1.042 86 T CA 0.586 62.708 62.100 0.036 0.000 1.140 86 T CB -0.303 68.579 68.868 0.025 0.000 0.870 86 T HN 0.947 nan 8.240 nan 0.000 0.445 87 G N 2.854 111.685 108.800 0.051 0.000 2.203 87 G HA2 -0.343 3.562 3.960 -0.092 0.000 0.263 87 G HA3 -0.343 3.562 3.960 -0.092 0.000 0.263 87 G C 0.623 175.541 174.900 0.030 0.000 1.012 87 G CA 0.666 45.799 45.100 0.054 0.000 0.749 87 G HN 0.845 nan 8.290 nan 0.000 0.512 88 N N 0.196 118.909 118.700 0.022 0.000 2.353 88 N HA 0.092 4.777 4.740 -0.092 0.000 0.185 88 N C 1.146 176.657 175.510 0.002 0.000 1.098 88 N CA 0.907 53.962 53.050 0.009 0.000 0.872 88 N CB -0.295 38.198 38.487 0.009 0.000 0.970 88 N HN 0.829 nan 8.380 nan 0.000 0.467 89 S N -0.521 115.183 115.700 0.006 0.000 2.632 89 S HA 0.509 4.924 4.470 -0.092 0.000 0.267 89 S C 0.154 174.749 174.600 -0.008 0.000 1.276 89 S CA -0.724 57.475 58.200 -0.001 0.000 0.998 89 S CB 1.127 64.326 63.200 -0.001 0.000 0.953 89 S HN 0.137 nan 8.310 nan 0.000 0.547 90 S N 0.650 116.340 115.700 -0.017 0.000 2.722 90 S HA 0.477 4.892 4.470 -0.092 0.000 0.292 90 S C 0.089 174.663 174.600 -0.043 0.000 1.135 90 S CA -0.899 57.282 58.200 -0.031 0.000 1.003 90 S CB 0.369 63.553 63.200 -0.027 0.000 1.067 90 S HN 0.640 nan 8.310 nan 0.000 0.546 91 L N 1.329 122.496 121.223 -0.094 0.000 2.485 91 L HA 0.104 4.389 4.340 -0.092 0.000 0.275 91 L C 0.098 176.970 176.870 0.003 0.000 1.207 91 L CA -0.508 54.253 54.840 -0.131 0.000 0.855 91 L CB -0.136 41.666 42.059 -0.428 0.000 1.114 91 L HN 0.671 nan 8.230 nan 0.000 0.485 92 c N 3.852 122.437 118.600 -0.026 0.000 2.657 92 c HA 0.122 4.637 4.570 -0.092 0.000 0.420 92 c C -1.695 172.407 174.090 0.021 0.000 1.323 92 c CA -0.955 55.356 56.329 -0.028 0.000 1.894 92 c CB -0.623 41.821 42.510 -0.110 0.000 2.681 92 c HN 0.513 nan 8.230 nan 0.000 0.613 93 P HA 0.317 nan 4.420 nan 0.000 0.267 93 P C -0.364 176.779 177.300 -0.262 0.000 1.205 93 P CA 0.511 63.519 63.100 -0.152 0.000 0.765 93 P CB 0.176 31.804 31.700 -0.119 0.000 0.828 94 I N -1.029 119.292 120.570 -0.415 0.000 2.994 94 I HA 0.573 4.688 4.170 -0.092 0.000 0.306 94 I C 0.338 176.198 176.117 -0.429 0.000 1.195 94 I CA -0.810 60.205 61.300 -0.475 0.000 1.001 94 I CB 2.570 40.134 38.000 -0.727 0.000 1.244 94 I HN 0.180 nan 8.210 nan 0.000 0.437 95 S N 1.243 116.725 115.700 -0.363 0.000 2.559 95 S HA 0.711 5.126 4.470 -0.092 0.000 0.226 95 S C 0.555 175.066 174.600 -0.147 0.000 1.030 95 S CA 0.193 58.274 58.200 -0.198 0.000 0.956 95 S CB 0.633 63.755 63.200 -0.130 0.000 0.900 95 S HN 1.377 nan 8.310 nan 0.000 0.510 96 G N -0.143 108.372 108.800 -0.475 0.000 2.428 96 G HA2 0.466 4.371 3.960 -0.092 0.000 0.304 96 G HA3 0.466 4.371 3.960 -0.092 0.000 0.304 96 G C -2.438 171.958 174.900 -0.841 0.000 1.303 96 G CA -1.036 43.773 45.100 -0.484 0.000 0.825 96 G HN 0.234 nan 8.290 nan 0.000 0.484 97 W N 0.392 121.653 121.300 -0.066 0.000 2.600 97 W HA 0.707 5.314 4.660 -0.088 0.000 0.325 97 W C 0.198 176.819 176.519 0.171 0.000 1.034 97 W CA -0.569 56.791 57.345 0.025 0.000 1.226 97 W CB 2.295 31.808 29.460 0.088 0.000 1.379 97 W HN 0.770 nan 8.180 nan 0.000 0.466 98 A N 4.482 127.474 122.820 0.286 0.000 2.301 98 A HA 0.623 4.888 4.320 -0.092 0.000 0.312 98 A C -0.625 177.064 177.584 0.175 0.000 1.182 98 A CA -0.825 51.339 52.037 0.212 0.000 0.826 98 A CB 0.612 19.658 19.000 0.077 0.000 1.134 98 A HN 0.823 nan 8.150 nan 0.000 0.501 99 I N 2.352 122.894 120.570 -0.046 0.000 2.618 99 I HA 0.095 4.210 4.170 -0.092 0.000 0.284 99 I C 0.428 176.350 176.117 -0.325 0.000 1.146 99 I CA 0.285 61.199 61.300 -0.644 0.000 1.425 99 I CB 0.584 37.945 38.000 -1.065 0.000 1.383 99 I HN 0.867 nan 8.210 nan 0.000 0.562 100 Y N 6.520 126.508 120.300 -0.519 0.000 2.464 100 Y HA 0.216 4.710 4.550 -0.093 0.000 0.288 100 Y C 0.783 176.544 175.900 -0.232 0.000 1.133 100 Y CA 0.629 58.579 58.100 -0.249 0.000 1.223 100 Y CB 0.269 38.667 38.460 -0.104 0.000 1.187 100 Y HN 0.667 nan 8.280 nan 0.000 0.539 101 S N -0.130 115.375 115.700 -0.325 0.000 2.596 101 S HA 0.549 4.964 4.470 -0.092 0.000 0.270 101 S C -1.442 172.998 174.600 -0.266 0.000 1.155 101 S CA -1.015 56.995 58.200 -0.315 0.000 0.827 101 S CB 2.750 65.791 63.200 -0.264 0.000 1.130 101 S HN 0.174 nan 8.310 nan 0.000 0.467 102 K N 0.584 120.876 120.400 -0.180 0.000 2.588 102 K HA 0.336 4.601 4.320 -0.092 0.000 0.250 102 K C -1.011 175.550 176.600 -0.066 0.000 0.972 102 K CA -0.396 55.834 56.287 -0.095 0.000 0.821 102 K CB 1.320 33.790 32.500 -0.050 0.000 1.249 102 K HN 0.750 nan 8.250 nan 0.000 0.442 103 D N 2.563 122.933 120.400 -0.050 0.000 2.366 103 D HA -0.030 4.555 4.640 -0.092 0.000 0.205 103 D C -0.165 176.113 176.300 -0.038 0.000 1.022 103 D CA 0.123 54.085 54.000 -0.063 0.000 0.868 103 D CB 0.067 40.809 40.800 -0.096 0.000 0.953 103 D HN 0.619 nan 8.370 nan 0.000 0.514 104 N N 0.312 119.012 118.700 -0.000 0.000 2.721 104 N HA -0.143 4.542 4.740 -0.092 0.000 0.249 104 N C 1.209 176.720 175.510 0.002 0.000 1.072 104 N CA 0.810 53.873 53.050 0.021 0.000 0.710 104 N CB -1.408 37.092 38.487 0.021 0.000 0.993 104 N HN 0.536 nan 8.380 nan 0.000 0.547 105 G N 0.314 109.101 108.800 -0.022 0.000 2.440 105 G HA2 -0.180 3.725 3.960 -0.092 0.000 0.218 105 G HA3 -0.180 3.725 3.960 -0.092 0.000 0.218 105 G C 1.624 176.506 174.900 -0.030 0.000 1.154 105 G CA 1.037 46.099 45.100 -0.062 0.000 0.767 105 G HN 0.502 nan 8.290 nan 0.000 0.552 106 I N -0.097 120.494 120.570 0.035 0.000 2.286 106 I HA -0.073 4.042 4.170 -0.092 0.000 0.245 106 I C 3.020 179.264 176.117 0.212 0.000 1.104 106 I CA 0.673 62.048 61.300 0.125 0.000 1.397 106 I CB -0.238 37.867 38.000 0.176 0.000 1.072 106 I HN 0.061 nan 8.210 nan 0.000 0.417 107 R N 0.930 121.521 120.500 0.152 0.000 2.096 107 R HA -0.174 4.111 4.340 -0.092 0.000 0.240 107 R C 2.320 178.615 176.300 -0.007 0.000 1.139 107 R CA 1.651 57.811 56.100 0.100 0.000 0.952 107 R CB -0.481 29.865 30.300 0.077 0.000 0.854 107 R HN 0.321 nan 8.270 nan 0.000 0.436 108 I N -0.223 120.332 120.570 -0.024 0.000 2.286 108 I HA -0.166 3.949 4.170 -0.092 0.000 0.248 108 I C 2.338 178.383 176.117 -0.120 0.000 1.115 108 I CA 1.433 62.691 61.300 -0.070 0.000 1.392 108 I CB -0.430 37.531 38.000 -0.066 0.000 1.065 108 I HN 0.328 nan 8.210 nan 0.000 0.418 109 G N -0.758 107.973 108.800 -0.114 0.000 2.679 109 G HA2 -0.185 3.720 3.960 -0.092 0.000 0.212 109 G HA3 -0.185 3.720 3.960 -0.092 0.000 0.212 109 G C 1.651 176.376 174.900 -0.291 0.000 1.137 109 G CA 0.728 45.735 45.100 -0.155 0.000 0.787 109 G HN 0.361 nan 8.290 nan 0.000 0.534 110 S N -0.168 115.235 115.700 -0.494 0.000 2.419 110 S HA -0.090 4.325 4.470 -0.092 0.000 0.233 110 S C 2.119 176.411 174.600 -0.514 0.000 1.016 110 S CA 2.113 59.701 58.200 -1.020 0.000 0.974 110 S CB -0.014 62.654 63.200 -0.886 0.000 0.786 110 S HN 0.444 nan 8.310 nan 0.000 0.492 111 K N -0.074 120.148 120.400 -0.297 0.000 2.412 111 K HA 0.357 4.622 4.320 -0.092 0.000 0.201 111 K C 0.968 177.487 176.600 -0.136 0.000 1.275 111 K CA 0.763 56.938 56.287 -0.185 0.000 0.910 111 K CB -0.526 31.891 32.500 -0.138 0.000 1.346 111 K HN 0.239 nan 8.250 nan 0.000 0.490 112 G N 0.322 109.044 108.800 -0.130 0.000 2.621 112 G HA2 0.155 4.060 3.960 -0.092 0.000 0.271 112 G HA3 0.155 4.060 3.960 -0.092 0.000 0.271 112 G C -0.974 173.847 174.900 -0.131 0.000 1.236 112 G CA -0.437 44.604 45.100 -0.099 0.000 0.958 112 G HN 0.257 nan 8.290 nan 0.000 0.512 113 D N 0.235 120.556 120.400 -0.133 0.000 2.456 113 D HA 0.391 4.976 4.640 -0.092 0.000 0.219 113 D C -0.398 175.660 176.300 -0.404 0.000 1.126 113 D CA 0.140 53.992 54.000 -0.246 0.000 0.890 113 D CB 1.339 42.002 40.800 -0.229 0.000 1.025 113 D HN 0.008 nan 8.370 nan 0.000 0.511 114 V N 3.078 122.779 119.914 -0.356 0.000 2.588 114 V HA 0.310 4.374 4.120 -0.092 0.000 0.304 114 V C 0.006 175.906 176.094 -0.324 0.000 1.042 114 V CA -0.976 61.110 62.300 -0.356 0.000 0.877 114 V CB 1.432 33.116 31.823 -0.231 0.000 0.996 114 V HN 0.242 nan 8.190 nan 0.000 0.425 115 F N 2.837 122.655 119.950 -0.221 0.000 2.602 115 F HA 0.139 4.610 4.527 -0.094 0.000 0.367 115 F C 0.768 176.450 175.800 -0.197 0.000 1.126 115 F CA 0.125 58.024 58.000 -0.168 0.000 1.321 115 F CB 0.452 39.389 39.000 -0.106 0.000 1.094 115 F HN 0.180 nan 8.300 nan 0.000 0.594 116 V N 5.817 125.774 119.914 0.070 0.000 2.485 116 V HA 0.151 4.215 4.120 -0.092 0.000 0.287 116 V C 0.302 176.429 176.094 0.056 0.000 1.022 116 V CA 0.056 62.348 62.300 -0.012 0.000 1.067 116 V CB -0.234 31.588 31.823 -0.001 0.000 0.967 116 V HN 0.593 nan 8.190 nan 0.000 0.479 117 I N 3.610 124.185 120.570 0.008 0.000 3.145 117 I HA 0.896 5.011 4.170 -0.092 0.000 0.313 117 I C -0.486 175.661 176.117 0.050 0.000 1.122 117 I CA -1.077 60.244 61.300 0.036 0.000 0.987 117 I CB 2.413 40.352 38.000 -0.101 0.000 1.236 117 I HN 0.294 nan 8.210 nan 0.000 0.453 118 R N 1.479 122.030 120.500 0.085 0.000 2.799 118 R HA 0.336 4.621 4.340 -0.092 0.000 0.270 118 R C -1.101 175.264 176.300 0.109 0.000 1.010 118 R CA -0.413 55.725 56.100 0.064 0.000 0.916 118 R CB 1.509 31.830 30.300 0.036 0.000 1.228 118 R HN 0.966 nan 8.270 nan 0.000 0.469 119 E N -0.125 120.146 120.200 0.119 0.000 2.222 119 E HA -0.124 4.171 4.350 -0.092 0.000 0.189 119 E C -2.081 174.529 176.600 0.016 0.000 1.415 119 E CA 0.048 56.569 56.400 0.201 0.000 0.689 119 E CB -1.270 28.654 29.700 0.374 0.000 1.107 119 E HN 0.227 nan 8.360 nan 0.000 0.350 120 P HA 0.074 nan 4.420 nan 0.000 0.237 120 P C -0.342 176.490 177.300 -0.781 0.000 1.788 120 P CA -0.128 62.790 63.100 -0.304 0.000 1.061 120 P CB -0.975 30.605 31.700 -0.199 0.000 1.967 121 F N 1.369 120.811 119.950 -0.847 0.000 2.384 121 F HA 0.561 5.032 4.527 -0.094 0.000 0.338 121 F C -0.087 175.385 175.800 -0.546 0.000 1.103 121 F CA -1.487 55.768 58.000 -1.240 0.000 1.157 121 F CB 0.437 39.139 39.000 -0.496 0.000 1.167 121 F HN -0.066 nan 8.300 nan 0.000 0.529 122 I N 2.581 122.936 120.570 -0.358 0.000 2.498 122 I HA 0.470 4.585 4.170 -0.092 0.000 0.301 122 I C -0.014 176.118 176.117 0.026 0.000 0.984 122 I CA -0.549 60.562 61.300 -0.316 0.000 1.204 122 I CB 1.805 39.277 38.000 -0.879 0.000 1.362 122 I HN 0.808 nan 8.210 nan 0.000 0.471 123 S N 3.818 119.631 115.700 0.188 0.000 2.556 123 S HA 0.656 5.071 4.470 -0.092 0.000 0.271 123 S C -1.347 173.578 174.600 0.542 0.000 1.135 123 S CA -0.465 58.001 58.200 0.443 0.000 0.858 123 S CB 1.318 64.871 63.200 0.588 0.000 1.114 123 S HN 0.684 nan 8.310 nan 0.000 0.468 124 c N 2.465 121.352 118.600 0.478 0.000 2.707 124 c HA 0.901 5.416 4.570 -0.092 0.000 0.313 124 c C 0.873 175.007 174.090 0.073 0.000 1.209 124 c CA -0.674 55.854 56.329 0.330 0.000 1.635 124 c CB 1.176 43.838 42.510 0.253 0.000 2.206 124 c HN 0.995 nan 8.230 nan 0.000 0.485 125 S N 0.696 116.299 115.700 -0.161 0.000 2.623 125 S HA 0.308 4.723 4.470 -0.092 0.000 0.287 125 S C 0.969 175.449 174.600 -0.200 0.000 1.123 125 S CA -0.110 57.742 58.200 -0.581 0.000 1.016 125 S CB -0.030 62.396 63.200 -1.290 0.000 1.233 125 S HN 0.927 nan 8.310 nan 0.000 0.512 126 H N -0.019 118.868 119.070 -0.305 0.000 2.556 126 H HA 0.316 4.817 4.556 -0.092 0.000 0.268 126 H C 1.022 176.299 175.328 -0.084 0.000 0.996 126 H CA 0.501 56.479 56.048 -0.116 0.000 1.157 126 H CB -0.491 29.234 29.762 -0.061 0.000 1.355 126 H HN 0.475 nan 8.280 nan 0.000 0.597 127 L N -0.191 120.741 121.223 -0.485 0.000 2.854 127 L HA 0.249 4.534 4.340 -0.092 0.000 0.249 127 L C 0.096 176.879 176.870 -0.145 0.000 1.091 127 L CA 0.135 54.764 54.840 -0.353 0.000 0.935 127 L CB 0.678 42.450 42.059 -0.479 0.000 1.367 127 L HN 0.257 nan 8.230 nan 0.000 0.524 128 E N -1.470 118.677 120.200 -0.087 0.000 2.422 128 E HA 0.404 4.699 4.350 -0.092 0.000 0.280 128 E C -1.700 174.967 176.600 0.112 0.000 1.091 128 E CA -0.931 55.482 56.400 0.022 0.000 0.849 128 E CB 1.673 31.387 29.700 0.023 0.000 1.353 128 E HN -0.145 nan 8.360 nan 0.000 0.449 129 c N 0.588 119.268 118.600 0.134 0.000 2.507 129 c HA 0.737 5.252 4.570 -0.092 0.000 0.319 129 c C -0.480 173.654 174.090 0.074 0.000 1.208 129 c CA -0.547 55.885 56.329 0.170 0.000 1.619 129 c CB 0.904 43.536 42.510 0.203 0.000 2.230 129 c HN 0.597 nan 8.230 nan 0.000 0.492 130 R N 0.678 121.204 120.500 0.044 0.000 2.807 130 R HA 0.631 4.916 4.340 -0.092 0.000 0.276 130 R C -1.003 175.141 176.300 -0.261 0.000 0.979 130 R CA -0.489 55.491 56.100 -0.199 0.000 0.928 130 R CB 1.846 31.857 30.300 -0.482 0.000 1.191 130 R HN 0.630 nan 8.270 nan 0.000 0.471 131 T N 2.628 116.976 114.554 -0.344 0.000 2.744 131 T HA 0.375 4.670 4.350 -0.092 0.000 0.291 131 T C -0.597 173.799 174.700 -0.506 0.000 0.957 131 T CA -0.115 61.783 62.100 -0.336 0.000 1.002 131 T CB 0.084 68.818 68.868 -0.225 0.000 0.919 131 T HN 0.160 nan 8.240 nan 0.000 0.468 132 F N 3.851 123.372 119.950 -0.716 0.000 2.403 132 F HA 0.744 5.215 4.527 -0.094 0.000 0.326 132 F C 0.090 175.500 175.800 -0.650 0.000 1.081 132 F CA -1.020 56.424 58.000 -0.927 0.000 1.041 132 F CB 1.000 39.030 39.000 -1.617 0.000 1.234 132 F HN 0.579 nan 8.300 nan 0.000 0.503 133 F N -0.609 119.118 119.950 -0.372 0.000 2.719 133 F HA 0.661 5.133 4.527 -0.092 0.000 0.309 133 F C -2.338 173.375 175.800 -0.145 0.000 1.138 133 F CA -1.618 56.244 58.000 -0.231 0.000 0.943 133 F CB 0.904 39.767 39.000 -0.228 0.000 1.304 133 F HN 0.181 nan 8.300 nan 0.000 0.445 134 L N 2.012 123.309 121.223 0.123 0.000 2.295 134 L HA 0.696 4.981 4.340 -0.092 0.000 0.285 134 L C -0.107 176.839 176.870 0.127 0.000 1.035 134 L CA -0.617 54.254 54.840 0.052 0.000 0.806 134 L CB 1.855 43.981 42.059 0.113 0.000 1.214 134 L HN 0.937 nan 8.230 nan 0.000 0.426 135 T N 0.639 115.201 114.554 0.013 0.000 2.908 135 T HA 0.213 4.508 4.350 -0.092 0.000 0.290 135 T C 0.280 175.003 174.700 0.040 0.000 1.034 135 T CA -0.482 61.625 62.100 0.011 0.000 1.010 135 T CB 1.671 70.407 68.868 -0.221 0.000 1.068 135 T HN 0.570 nan 8.240 nan 0.000 0.481 136 Q N 1.570 121.429 119.800 0.100 0.000 2.322 136 Q HA 0.176 4.461 4.340 -0.092 0.000 0.203 136 Q C 1.155 177.244 176.000 0.148 0.000 0.923 136 Q CA 0.529 56.428 55.803 0.160 0.000 0.949 136 Q CB 0.185 29.031 28.738 0.180 0.000 1.039 136 Q HN 1.152 nan 8.270 nan 0.000 0.496 137 G N 1.121 109.976 108.800 0.091 0.000 2.314 137 G HA2 -0.176 3.729 3.960 -0.092 0.000 0.292 137 G HA3 -0.176 3.729 3.960 -0.092 0.000 0.292 137 G C -0.084 174.896 174.900 0.134 0.000 1.059 137 G CA 0.424 45.594 45.100 0.117 0.000 0.982 137 G HN 0.543 nan 8.290 nan 0.000 0.505 138 A N -0.452 122.490 122.820 0.203 0.000 2.587 138 A HA 0.894 5.159 4.320 -0.092 0.000 0.293 138 A C -0.367 177.307 177.584 0.149 0.000 1.087 138 A CA -0.789 51.331 52.037 0.138 0.000 0.692 138 A CB 1.409 20.489 19.000 0.133 0.000 1.291 138 A HN 0.801 nan 8.150 nan 0.000 0.407 139 L N 1.058 122.298 121.223 0.028 0.000 2.322 139 L HA 0.509 4.794 4.340 -0.092 0.000 0.269 139 L C -0.335 176.466 176.870 -0.116 0.000 1.012 139 L CA -0.858 53.933 54.840 -0.082 0.000 0.815 139 L CB 1.514 43.474 42.059 -0.166 0.000 1.295 139 L HN 0.666 nan 8.230 nan 0.000 0.438 140 L N 1.994 123.092 121.223 -0.207 0.000 2.483 140 L HA 0.045 4.330 4.340 -0.092 0.000 0.275 140 L C 0.763 177.559 176.870 -0.123 0.000 1.220 140 L CA 0.157 54.812 54.840 -0.308 0.000 0.833 140 L CB -0.088 41.782 42.059 -0.314 0.000 1.102 140 L HN 0.717 nan 8.230 nan 0.000 0.490 141 N N 1.313 120.002 118.700 -0.018 0.000 2.758 141 N HA -0.197 4.488 4.740 -0.092 0.000 0.248 141 N C -0.966 174.581 175.510 0.061 0.000 1.076 141 N CA 1.003 54.117 53.050 0.108 0.000 0.696 141 N CB -0.743 37.781 38.487 0.061 0.000 0.979 141 N HN 0.795 nan 8.380 nan 0.000 0.550 142 D N -1.087 119.351 120.400 0.064 0.000 2.661 142 D HA 0.261 4.846 4.640 -0.092 0.000 0.228 142 D C 1.080 177.434 176.300 0.089 0.000 1.210 142 D CA -0.556 53.490 54.000 0.078 0.000 0.826 142 D CB 0.930 41.782 40.800 0.085 0.000 1.542 142 D HN 0.105 nan 8.370 nan 0.000 0.447 143 K N 0.848 121.271 120.400 0.039 0.000 2.209 143 K HA -0.168 4.097 4.320 -0.092 0.000 0.204 143 K C 0.680 177.221 176.600 -0.098 0.000 1.048 143 K CA 1.309 57.564 56.287 -0.054 0.000 0.940 143 K CB -0.273 32.133 32.500 -0.156 0.000 0.729 143 K HN 0.456 nan 8.250 nan 0.000 0.451 144 H N 1.059 120.143 119.070 0.023 0.000 2.559 144 H HA 0.013 4.514 4.556 -0.092 0.000 0.273 144 H C 1.970 177.323 175.328 0.041 0.000 1.000 144 H CA 1.197 57.251 56.048 0.010 0.000 1.195 144 H CB 0.229 29.975 29.762 -0.026 0.000 1.368 144 H HN 0.491 nan 8.280 nan 0.000 0.592 145 S N -0.191 115.601 115.700 0.152 0.000 2.522 145 S HA -0.101 4.314 4.470 -0.092 0.000 0.227 145 S C 1.090 175.805 174.600 0.192 0.000 0.986 145 S CA -0.264 58.030 58.200 0.156 0.000 0.929 145 S CB -0.289 62.975 63.200 0.107 0.000 0.769 145 S HN 0.279 nan 8.310 nan 0.000 0.529 146 N N 2.694 121.478 118.700 0.139 0.000 2.236 146 N HA 0.012 4.697 4.740 -0.092 0.000 0.274 146 N C 0.867 176.441 175.510 0.105 0.000 1.339 146 N CA 0.719 53.832 53.050 0.105 0.000 0.845 146 N CB 0.346 38.862 38.487 0.047 0.000 1.091 146 N HN 0.404 nan 8.380 nan 0.000 0.489 147 G N 1.724 110.582 108.800 0.097 0.000 3.026 147 G HA2 -0.125 3.780 3.960 -0.092 0.000 0.208 147 G HA3 -0.125 3.780 3.960 -0.092 0.000 0.208 147 G C 1.282 176.211 174.900 0.048 0.000 1.169 147 G CA 0.670 45.820 45.100 0.083 0.000 0.788 147 G HN 0.692 nan 8.290 nan 0.000 0.533 148 T N -1.145 113.432 114.554 0.039 0.000 3.072 148 T HA 0.044 4.339 4.350 -0.092 0.000 0.266 148 T C 1.134 175.857 174.700 0.039 0.000 1.127 148 T CA 0.015 62.130 62.100 0.025 0.000 1.107 148 T CB -0.280 68.598 68.868 0.017 0.000 0.910 148 T HN -0.053 nan 8.240 nan 0.000 0.513 149 V N 2.231 122.186 119.914 0.068 0.000 2.814 149 V HA 0.052 4.117 4.120 -0.092 0.000 0.307 149 V C 0.891 177.017 176.094 0.054 0.000 1.089 149 V CA -0.349 62.006 62.300 0.092 0.000 1.212 149 V CB -0.104 31.812 31.823 0.155 0.000 0.912 149 V HN 0.449 nan 8.190 nan 0.000 0.497 150 K N 2.916 123.332 120.400 0.026 0.000 2.469 150 K HA -0.005 4.260 4.320 -0.092 0.000 0.274 150 K C 0.760 177.344 176.600 -0.028 0.000 0.983 150 K CA -0.303 55.967 56.287 -0.029 0.000 0.974 150 K CB 0.295 32.749 32.500 -0.078 0.000 0.913 150 K HN 0.637 nan 8.250 nan 0.000 0.493 151 D N 1.794 122.159 120.400 -0.059 0.000 2.104 151 D HA -0.128 4.457 4.640 -0.092 0.000 0.194 151 D C 0.270 176.512 176.300 -0.097 0.000 0.994 151 D CA 1.478 55.451 54.000 -0.044 0.000 0.830 151 D CB 0.166 40.932 40.800 -0.057 0.000 0.959 151 D HN 0.343 nan 8.370 nan 0.000 0.452 152 R N 0.956 121.265 120.500 -0.319 0.000 3.235 152 R HA 0.238 4.523 4.340 -0.092 0.000 0.232 152 R C -0.030 176.073 176.300 -0.329 0.000 1.475 152 R CA -0.187 55.492 56.100 -0.702 0.000 1.405 152 R CB 0.395 29.846 30.300 -1.416 0.000 1.266 152 R HN 0.045 nan 8.270 nan 0.000 0.650 153 S N 0.285 115.954 115.700 -0.052 0.000 2.638 153 S HA 0.446 4.861 4.470 -0.092 0.000 0.298 153 S C -1.723 172.855 174.600 -0.038 0.000 1.111 153 S CA -1.472 56.679 58.200 -0.082 0.000 1.027 153 S CB 1.894 65.058 63.200 -0.060 0.000 1.064 153 S HN 0.167 nan 8.310 nan 0.000 0.525 154 P HA 0.035 nan 4.420 nan 0.000 0.237 154 P C 0.198 177.389 177.300 -0.182 0.000 1.178 154 P CA 0.645 63.616 63.100 -0.215 0.000 0.766 154 P CB -0.266 31.261 31.700 -0.288 0.000 0.876 155 Y N -0.325 120.042 120.300 0.113 0.000 2.517 155 Y HA 0.185 4.679 4.550 -0.094 0.000 0.281 155 Y C 1.520 177.475 175.900 0.091 0.000 1.125 155 Y CA -0.566 57.587 58.100 0.088 0.000 1.283 155 Y CB -0.713 37.795 38.460 0.080 0.000 1.042 155 Y HN -0.183 nan 8.280 nan 0.000 0.547 156 R N 1.428 122.053 120.500 0.208 0.000 2.442 156 R HA 0.275 4.560 4.340 -0.092 0.000 0.291 156 R C 0.038 176.401 176.300 0.105 0.000 1.069 156 R CA 0.349 56.550 56.100 0.168 0.000 1.022 156 R CB 0.398 30.825 30.300 0.211 0.000 0.976 156 R HN 0.174 nan 8.270 nan 0.000 0.443 157 T N 0.241 114.816 114.554 0.035 0.000 2.900 157 T HA 0.366 4.660 4.350 -0.092 0.000 0.295 157 T C -0.702 173.881 174.700 -0.196 0.000 1.044 157 T CA -0.988 61.090 62.100 -0.037 0.000 0.995 157 T CB 1.518 70.431 68.868 0.074 0.000 1.072 157 T HN 0.283 nan 8.240 nan 0.000 0.473 158 L N 2.992 124.036 121.223 -0.300 0.000 2.281 158 L HA 0.670 4.955 4.340 -0.092 0.000 0.285 158 L C -0.562 175.931 176.870 -0.629 0.000 1.074 158 L CA -0.170 54.436 54.840 -0.390 0.000 0.817 158 L CB 0.144 42.041 42.059 -0.270 0.000 1.168 158 L HN 0.801 nan 8.230 nan 0.000 0.434 159 M N 3.150 122.216 119.600 -0.889 0.000 2.755 159 M HA 0.664 5.088 4.480 -0.092 0.000 0.298 159 M C -0.463 175.105 176.300 -1.220 0.000 1.251 159 M CA -0.727 53.967 55.300 -1.009 0.000 0.817 159 M CB 2.469 34.466 32.600 -1.005 0.000 1.760 159 M HN 0.663 nan 8.290 nan 0.000 0.473 160 S N -0.016 115.134 115.700 -0.916 0.000 2.579 160 S HA 0.880 5.294 4.470 -0.092 0.000 0.272 160 S C -0.914 173.441 174.600 -0.409 0.000 1.141 160 S CA -0.861 56.801 58.200 -0.897 0.000 0.843 160 S CB 1.732 63.996 63.200 -1.561 0.000 1.122 160 S HN 1.084 nan 8.310 nan 0.000 0.468 161 C N -1.315 117.826 119.300 -0.264 0.000 3.291 161 C HA 0.891 5.296 4.460 -0.092 0.000 0.316 161 C C -3.211 171.659 174.990 -0.200 0.000 1.391 161 C CA -2.106 56.830 59.018 -0.138 0.000 1.394 161 C CB 0.544 28.297 27.740 0.023 0.000 1.744 161 C HN 0.671 nan 8.230 nan 0.000 0.461 162 P HA 0.210 nan 4.420 nan 0.000 0.269 162 P C -0.253 176.965 177.300 -0.137 0.000 1.209 162 P CA 0.040 63.061 63.100 -0.133 0.000 0.776 162 P CB 0.374 32.016 31.700 -0.096 0.000 0.876 163 V N 3.072 122.908 119.914 -0.131 0.000 2.557 163 V HA 0.199 4.263 4.120 -0.092 0.000 0.301 163 V C 1.666 177.666 176.094 -0.156 0.000 1.026 163 V CA 2.175 64.390 62.300 -0.141 0.000 1.137 163 V CB -0.518 31.238 31.823 -0.113 0.000 0.917 163 V HN 1.046 nan 8.190 nan 0.000 0.484 164 G N 3.790 112.498 108.800 -0.153 0.000 2.175 164 G HA2 -0.189 3.716 3.960 -0.092 0.000 0.244 164 G HA3 -0.189 3.716 3.960 -0.092 0.000 0.244 164 G C 0.002 174.831 174.900 -0.119 0.000 0.982 164 G CA 0.127 45.139 45.100 -0.146 0.000 0.641 164 G HN 0.671 nan 8.290 nan 0.000 0.527 165 E N 0.528 120.657 120.200 -0.119 0.000 2.231 165 E HA 0.623 4.918 4.350 -0.092 0.000 0.277 165 E C 0.665 177.190 176.600 -0.124 0.000 0.999 165 E CA -0.233 56.105 56.400 -0.105 0.000 0.827 165 E CB 1.512 31.157 29.700 -0.091 0.000 1.101 165 E HN 0.634 nan 8.360 nan 0.000 0.393 166 A N 4.201 126.951 122.820 -0.116 0.000 2.540 166 A HA 0.143 4.408 4.320 -0.092 0.000 0.239 166 A C -2.035 175.440 177.584 -0.181 0.000 1.061 166 A CA -0.939 51.010 52.037 -0.147 0.000 0.758 166 A CB -0.335 18.589 19.000 -0.126 0.000 0.991 166 A HN 0.339 nan 8.150 nan 0.000 0.502 167 P HA 0.129 nan 4.420 nan 0.000 0.277 167 P C 0.093 177.305 177.300 -0.147 0.000 1.354 167 P CA 0.221 63.148 63.100 -0.289 0.000 0.891 167 P CB 0.947 32.132 31.700 -0.859 0.000 1.058 168 S N 3.785 119.394 115.700 -0.153 0.000 4.355 168 S HA 0.150 4.565 4.470 -0.092 0.000 0.201 168 S C 0.721 175.026 174.600 -0.491 0.000 1.044 168 S CA -0.117 57.795 58.200 -0.481 0.000 1.777 168 S CB -0.629 62.310 63.200 -0.435 0.000 0.797 168 S HN 0.235 nan 8.310 nan 0.000 0.774 169 Y N 2.880 123.129 120.300 -0.086 0.000 4.758 169 Y HA -0.244 4.252 4.550 -0.090 0.000 0.235 169 Y C 1.294 177.177 175.900 -0.028 0.000 0.956 169 Y CA 1.450 59.519 58.100 -0.053 0.000 2.043 169 Y CB -2.305 36.109 38.460 -0.075 0.000 1.508 169 Y HN 0.839 nan 8.280 nan 0.000 0.525 170 N N -1.868 116.873 118.700 0.068 0.000 2.160 170 N HA 0.151 4.836 4.740 -0.092 0.000 0.226 170 N C -0.554 174.980 175.510 0.040 0.000 1.256 170 N CA 0.351 53.427 53.050 0.043 0.000 0.890 170 N CB 0.370 38.863 38.487 0.011 0.000 1.116 170 N HN 0.087 nan 8.380 nan 0.000 0.517 171 S N 0.642 116.400 115.700 0.098 0.000 2.475 171 S HA 0.395 4.810 4.470 -0.092 0.000 0.298 171 S C -0.351 174.275 174.600 0.044 0.000 1.119 171 S CA -0.744 57.526 58.200 0.117 0.000 1.085 171 S CB 2.214 65.635 63.200 0.368 0.000 1.028 171 S HN 0.290 nan 8.310 nan 0.000 0.489 172 R N 1.641 122.094 120.500 -0.079 0.000 2.410 172 R HA 0.377 4.661 4.340 -0.092 0.000 0.288 172 R C -0.862 175.365 176.300 -0.123 0.000 1.051 172 R CA -0.536 55.508 56.100 -0.093 0.000 1.021 172 R CB 0.471 30.656 30.300 -0.192 0.000 1.032 172 R HN 0.592 nan 8.270 nan 0.000 0.481 173 F N 3.606 123.466 119.950 -0.149 0.000 2.427 173 F HA 0.164 4.635 4.527 -0.093 0.000 0.352 173 F C 0.481 176.185 175.800 -0.160 0.000 1.100 173 F CA 0.124 58.025 58.000 -0.164 0.000 1.191 173 F CB 1.100 40.041 39.000 -0.099 0.000 1.128 173 F HN 0.657 nan 8.300 nan 0.000 0.533 174 E N 2.483 121.998 120.200 -1.141 0.000 2.279 174 E HA 0.150 4.445 4.350 -0.092 0.000 0.199 174 E C -0.163 175.851 176.600 -0.977 0.000 0.893 174 E CA 0.281 56.214 56.400 -0.779 0.000 0.978 174 E CB 0.546 29.988 29.700 -0.431 0.000 0.964 174 E HN 0.464 nan 8.360 nan 0.000 0.486 175 S N -0.252 114.709 115.700 -1.232 0.000 2.567 175 S HA 0.342 4.756 4.470 -0.092 0.000 0.270 175 S C -1.401 173.012 174.600 -0.311 0.000 1.152 175 S CA -0.631 57.242 58.200 -0.545 0.000 0.835 175 S CB 1.584 64.624 63.200 -0.266 0.000 1.115 175 S HN -0.080 nan 8.310 nan 0.000 0.459 176 V N 2.510 122.454 119.914 0.050 0.000 2.488 176 V HA 0.779 4.844 4.120 -0.092 0.000 0.277 176 V C 0.419 176.465 176.094 -0.080 0.000 1.046 176 V CA 0.416 62.759 62.300 0.071 0.000 0.986 176 V CB 0.273 32.166 31.823 0.117 0.000 0.989 176 V HN 1.073 nan 8.190 nan 0.000 0.475 177 A N 5.413 128.178 122.820 -0.091 0.000 2.565 177 A HA 0.573 4.838 4.320 -0.092 0.000 0.298 177 A C -0.343 177.214 177.584 -0.045 0.000 1.062 177 A CA -0.716 51.208 52.037 -0.187 0.000 0.723 177 A CB 1.038 19.941 19.000 -0.161 0.000 1.282 177 A HN 1.010 nan 8.150 nan 0.000 0.400 178 W N 1.384 122.694 121.300 0.018 0.000 3.008 178 W HA 0.539 5.146 4.660 -0.089 0.000 0.355 178 W C -0.004 176.546 176.519 0.051 0.000 1.095 178 W CA 0.314 57.677 57.345 0.031 0.000 1.738 178 W CB 0.186 29.659 29.460 0.020 0.000 1.091 178 W HN 0.839 nan 8.180 nan 0.000 0.574 179 S N 0.850 116.623 115.700 0.122 0.000 2.533 179 S HA 0.728 5.142 4.470 -0.092 0.000 0.271 179 S C -1.155 173.450 174.600 0.008 0.000 1.143 179 S CA -0.074 58.223 58.200 0.162 0.000 0.891 179 S CB 1.480 64.814 63.200 0.222 0.000 1.105 179 S HN 0.370 nan 8.310 nan 0.000 0.468 180 A N 1.971 124.828 122.820 0.063 0.000 2.609 180 A HA 0.934 5.199 4.320 -0.092 0.000 0.291 180 A C -0.670 176.900 177.584 -0.024 0.000 1.096 180 A CA -0.459 51.596 52.037 0.031 0.000 0.684 180 A CB 1.453 20.508 19.000 0.091 0.000 1.282 180 A HN 1.281 nan 8.150 nan 0.000 0.412 181 S N -1.127 114.547 115.700 -0.043 0.000 2.596 181 S HA 0.910 5.325 4.470 -0.092 0.000 0.270 181 S C -1.164 173.407 174.600 -0.048 0.000 1.155 181 S CA 0.281 58.384 58.200 -0.162 0.000 0.827 181 S CB 1.675 64.800 63.200 -0.125 0.000 1.130 181 S HN 2.556 nan 8.310 nan 0.000 0.467 182 A N 0.726 123.506 122.820 -0.066 0.000 2.604 182 A HA 0.862 5.127 4.320 -0.092 0.000 0.295 182 A C -0.731 176.913 177.584 0.101 0.000 1.067 182 A CA -0.235 51.747 52.037 -0.091 0.000 0.683 182 A CB 0.524 19.095 19.000 -0.714 0.000 1.281 182 A HN 2.222 nan 8.150 nan 0.000 0.407 183 c N -0.063 118.708 118.600 0.284 0.000 3.303 183 c HA 0.806 5.321 4.570 -0.092 0.000 0.340 183 c C -1.081 173.166 174.090 0.262 0.000 1.274 183 c CA -0.719 55.823 56.329 0.356 0.000 1.234 183 c CB 0.927 43.576 42.510 0.231 0.000 1.532 183 c HN 1.188 nan 8.230 nan 0.000 0.483 184 H N 1.413 120.411 119.070 -0.121 0.000 2.489 184 H HA 0.414 4.915 4.556 -0.092 0.000 0.343 184 H C -0.314 174.920 175.328 -0.157 0.000 1.086 184 H CA 0.347 56.133 56.048 -0.436 0.000 1.198 184 H CB 2.177 31.294 29.762 -1.076 0.000 1.490 184 H HN 0.962 nan 8.280 nan 0.000 0.504 185 D N 2.234 122.522 120.400 -0.185 0.000 2.349 185 D HA 0.120 4.705 4.640 -0.092 0.000 0.214 185 D C 1.387 177.692 176.300 0.008 0.000 1.063 185 D CA 0.635 54.623 54.000 -0.020 0.000 0.847 185 D CB 0.476 41.280 40.800 0.007 0.000 0.933 185 D HN 0.887 nan 8.370 nan 0.000 0.513 186 G N 0.205 109.068 108.800 0.105 0.000 2.259 186 G HA2 -0.292 3.613 3.960 -0.092 0.000 0.217 186 G HA3 -0.292 3.613 3.960 -0.092 0.000 0.217 186 G C 1.009 175.844 174.900 -0.109 0.000 1.001 186 G CA 0.353 45.460 45.100 0.010 0.000 0.627 186 G HN 0.326 nan 8.290 nan 0.000 0.501 187 M N -0.032 119.483 119.600 -0.141 0.000 2.740 187 M HA 0.440 4.865 4.480 -0.092 0.000 0.253 187 M C 1.130 177.272 176.300 -0.264 0.000 1.341 187 M CA 1.314 56.553 55.300 -0.103 0.000 1.176 187 M CB 1.421 34.022 32.600 0.002 0.000 1.310 187 M HN 0.577 nan 8.290 nan 0.000 0.531 188 G N -0.943 107.425 108.800 -0.720 0.000 2.677 188 G HA2 0.435 4.340 3.960 -0.092 0.000 0.291 188 G HA3 0.435 4.340 3.960 -0.092 0.000 0.291 188 G C -2.361 171.856 174.900 -1.138 0.000 1.435 188 G CA -0.803 43.725 45.100 -0.954 0.000 0.826 188 G HN 0.179 nan 8.290 nan 0.000 0.491 189 W N 0.129 121.107 121.300 -0.537 0.000 2.266 189 W HA 0.509 5.115 4.660 -0.091 0.000 0.317 189 W C 0.188 176.584 176.519 -0.206 0.000 1.310 189 W CA -0.356 56.868 57.345 -0.202 0.000 1.207 189 W CB 1.515 30.995 29.460 0.034 0.000 1.199 189 W HN 0.366 nan 8.180 nan 0.000 0.544 190 L N 5.481 126.853 121.223 0.248 0.000 2.275 190 L HA 0.593 4.878 4.340 -0.092 0.000 0.288 190 L C 0.189 177.168 176.870 0.183 0.000 1.046 190 L CA -0.082 54.898 54.840 0.232 0.000 0.805 190 L CB 0.701 42.881 42.059 0.203 0.000 1.193 190 L HN 0.391 nan 8.230 nan 0.000 0.426 191 T N 3.081 117.700 114.554 0.109 0.000 2.887 191 T HA 0.739 5.034 4.350 -0.092 0.000 0.288 191 T C -0.304 174.399 174.700 0.004 0.000 1.021 191 T CA -0.579 61.535 62.100 0.023 0.000 1.000 191 T CB 1.265 70.123 68.868 -0.017 0.000 1.034 191 T HN 0.478 nan 8.240 nan 0.000 0.467 192 I N 1.815 122.372 120.570 -0.022 0.000 2.439 192 I HA 0.599 4.714 4.170 -0.092 0.000 0.285 192 I C 0.305 176.383 176.117 -0.065 0.000 1.021 192 I CA -0.834 60.446 61.300 -0.033 0.000 1.091 192 I CB 1.918 39.905 38.000 -0.021 0.000 1.242 192 I HN 0.988 nan 8.210 nan 0.000 0.439 193 G N 7.168 115.910 108.800 -0.097 0.000 2.609 193 G HA2 0.733 4.638 3.960 -0.092 0.000 0.308 193 G HA3 0.733 4.638 3.960 -0.092 0.000 0.308 193 G C -0.931 173.832 174.900 -0.229 0.000 1.369 193 G CA -0.395 44.615 45.100 -0.151 0.000 0.958 193 G HN 0.454 nan 8.290 nan 0.000 0.499 194 I N 1.951 122.299 120.570 -0.370 0.000 2.336 194 I HA 0.499 4.614 4.170 -0.092 0.000 0.292 194 I C 0.393 175.887 176.117 -1.038 0.000 0.991 194 I CA -0.225 60.721 61.300 -0.591 0.000 1.227 194 I CB 1.826 39.438 38.000 -0.647 0.000 1.366 194 I HN 0.473 nan 8.210 nan 0.000 0.466 195 S N 3.430 118.678 115.700 -0.752 0.000 2.851 195 S HA 0.966 5.380 4.470 -0.092 0.000 0.313 195 S C -0.340 174.154 174.600 -0.177 0.000 1.163 195 S CA 0.170 57.959 58.200 -0.684 0.000 0.850 195 S CB 1.742 64.769 63.200 -0.289 0.000 1.245 195 S HN 1.123 nan 8.310 nan 0.000 0.558 196 G N 1.258 110.143 108.800 0.142 0.000 2.631 196 G HA2 -0.005 3.899 3.960 -0.092 0.000 0.504 196 G HA3 -0.005 3.899 3.960 -0.092 0.000 0.504 196 G C -3.318 171.782 174.900 0.333 0.000 1.306 196 G CA -0.472 44.736 45.100 0.181 0.000 0.897 196 G HN 0.656 nan 8.290 nan 0.000 0.520 197 P HA 0.334 nan 4.420 nan 0.000 0.276 197 P C 0.081 177.463 177.300 0.136 0.000 1.252 197 P CA -0.185 62.990 63.100 0.126 0.000 0.802 197 P CB 0.726 32.461 31.700 0.059 0.000 1.035 198 D N 0.672 121.087 120.400 0.026 0.000 2.182 198 D HA -0.164 4.421 4.640 -0.092 0.000 0.201 198 D C 1.317 177.623 176.300 0.010 0.000 0.986 198 D CA 1.528 55.520 54.000 -0.014 0.000 0.847 198 D CB -0.541 40.200 40.800 -0.098 0.000 0.942 198 D HN 0.515 nan 8.370 nan 0.000 0.467 199 N N -0.518 118.185 118.700 0.006 0.000 2.336 199 N HA 0.085 4.769 4.740 -0.092 0.000 0.189 199 N C 0.744 176.257 175.510 0.005 0.000 1.113 199 N CA 0.445 53.490 53.050 -0.009 0.000 0.858 199 N CB 0.479 38.957 38.487 -0.015 0.000 0.970 199 N HN 0.084 nan 8.380 nan 0.000 0.471 200 G N -1.125 107.697 108.800 0.036 0.000 5.569 200 G HA2 0.491 4.396 3.960 -0.092 0.000 0.192 200 G HA3 0.491 4.396 3.960 -0.092 0.000 0.192 200 G C -0.353 174.585 174.900 0.063 0.000 0.708 200 G CA -0.065 45.058 45.100 0.038 0.000 0.628 200 G HN 0.480 nan 8.290 nan 0.000 0.345 201 A N -0.055 122.825 122.820 0.100 0.000 2.466 201 A HA 0.667 4.932 4.320 -0.092 0.000 0.238 201 A C 0.004 177.598 177.584 0.016 0.000 1.074 201 A CA 0.146 52.248 52.037 0.108 0.000 0.774 201 A CB 0.982 20.114 19.000 0.220 0.000 1.015 201 A HN 0.833 nan 8.150 nan 0.000 0.498 202 V N 1.237 121.125 119.914 -0.044 0.000 2.531 202 V HA 0.572 4.637 4.120 -0.092 0.000 0.301 202 V C 0.459 176.488 176.094 -0.108 0.000 1.034 202 V CA -0.284 61.989 62.300 -0.045 0.000 0.865 202 V CB 1.496 33.304 31.823 -0.024 0.000 0.995 202 V HN 1.218 nan 8.190 nan 0.000 0.424 203 A N 4.782 127.558 122.820 -0.074 0.000 2.320 203 A HA 0.682 4.947 4.320 -0.092 0.000 0.287 203 A C -0.379 177.171 177.584 -0.057 0.000 1.181 203 A CA -0.275 51.709 52.037 -0.087 0.000 0.831 203 A CB 0.600 19.575 19.000 -0.042 0.000 1.102 203 A HN 0.696 nan 8.150 nan 0.000 0.513 204 V N 4.531 124.403 119.914 -0.069 0.000 2.370 204 V HA 0.264 4.328 4.120 -0.092 0.000 0.279 204 V C -0.415 175.663 176.094 -0.028 0.000 1.029 204 V CA -0.336 61.941 62.300 -0.038 0.000 0.870 204 V CB 0.882 32.685 31.823 -0.034 0.000 0.984 204 V HN 0.722 nan 8.190 nan 0.000 0.451 205 L N 6.232 127.450 121.223 -0.008 0.000 2.307 205 L HA 0.546 4.830 4.340 -0.092 0.000 0.282 205 L C 0.170 177.061 176.870 0.035 0.000 1.051 205 L CA 0.160 55.005 54.840 0.010 0.000 0.804 205 L CB 1.135 43.198 42.059 0.007 0.000 1.197 205 L HN 0.540 nan 8.230 nan 0.000 0.431 206 K N 2.593 123.028 120.400 0.058 0.000 2.371 206 K HA 0.482 4.747 4.320 -0.092 0.000 0.251 206 K C -1.704 174.994 176.600 0.164 0.000 0.934 206 K CA -0.798 55.543 56.287 0.090 0.000 0.798 206 K CB 2.465 35.000 32.500 0.057 0.000 1.204 206 K HN 0.342 nan 8.250 nan 0.000 0.427 207 Y N 2.613 122.932 120.300 0.031 0.000 2.331 207 Y HA 0.191 4.685 4.550 -0.092 0.000 0.334 207 Y C -0.283 175.651 175.900 0.056 0.000 0.960 207 Y CA -0.698 57.424 58.100 0.036 0.000 1.130 207 Y CB 0.961 39.420 38.460 -0.000 0.000 1.164 207 Y HN 0.725 nan 8.280 nan 0.000 0.458 208 N N 4.052 122.589 118.700 -0.272 0.000 2.708 208 N HA -0.215 4.470 4.740 -0.092 0.000 0.249 208 N C 0.958 176.477 175.510 0.016 0.000 1.097 208 N CA 1.657 54.636 53.050 -0.119 0.000 0.710 208 N CB -1.238 37.178 38.487 -0.118 0.000 1.032 208 N HN 1.350 nan 8.380 nan 0.000 0.551 209 G N -1.672 107.152 108.800 0.041 0.000 2.205 209 G HA2 -0.310 3.594 3.960 -0.092 0.000 0.261 209 G HA3 -0.310 3.594 3.960 -0.092 0.000 0.261 209 G C 0.027 174.968 174.900 0.068 0.000 0.980 209 G CA 0.473 45.606 45.100 0.055 0.000 0.632 209 G HN 0.410 nan 8.290 nan 0.000 0.533 210 I N 1.709 122.326 120.570 0.077 0.000 2.359 210 I HA 0.403 4.518 4.170 -0.092 0.000 0.294 210 I C 1.209 177.374 176.117 0.080 0.000 0.987 210 I CA -1.553 59.793 61.300 0.077 0.000 1.225 210 I CB 1.156 39.205 38.000 0.081 0.000 1.366 210 I HN 0.030 nan 8.210 nan 0.000 0.466 211 I N 5.978 126.584 120.570 0.060 0.000 2.668 211 I HA -0.069 4.045 4.170 -0.092 0.000 0.285 211 I C 1.334 177.477 176.117 0.044 0.000 1.168 211 I CA 0.546 61.874 61.300 0.048 0.000 1.424 211 I CB 0.515 38.535 38.000 0.034 0.000 1.377 211 I HN 0.738 nan 8.210 nan 0.000 0.560 212 T N -0.306 114.272 114.554 0.040 0.000 2.958 212 T HA 0.245 4.540 4.350 -0.092 0.000 0.256 212 T C 0.139 174.838 174.700 -0.002 0.000 0.983 212 T CA -0.233 61.880 62.100 0.022 0.000 0.924 212 T CB 0.553 69.438 68.868 0.029 0.000 1.136 212 T HN 0.560 nan 8.240 nan 0.000 0.506 213 D N 0.644 121.043 120.400 -0.001 0.000 2.710 213 D HA 0.457 5.042 4.640 -0.092 0.000 0.276 213 D C -1.461 174.834 176.300 -0.009 0.000 1.267 213 D CA -0.082 53.911 54.000 -0.012 0.000 0.772 213 D CB 2.054 42.838 40.800 -0.027 0.000 1.299 213 D HN 0.305 nan 8.370 nan 0.000 0.421 214 T N -1.203 113.345 114.554 -0.010 0.000 2.896 214 T HA 0.818 5.113 4.350 -0.092 0.000 0.297 214 T C -0.526 174.173 174.700 -0.002 0.000 1.108 214 T CA -0.673 61.422 62.100 -0.007 0.000 1.004 214 T CB 1.074 69.940 68.868 -0.004 0.000 1.159 214 T HN 0.301 nan 8.240 nan 0.000 0.499 215 I N 1.254 121.830 120.570 0.010 0.000 2.512 215 I HA 0.454 4.569 4.170 -0.092 0.000 0.287 215 I C -0.362 175.795 176.117 0.068 0.000 1.069 215 I CA -0.835 60.488 61.300 0.038 0.000 1.056 215 I CB 2.262 40.292 38.000 0.050 0.000 1.229 215 I HN 0.638 nan 8.210 nan 0.000 0.429 216 K N 3.760 124.213 120.400 0.090 0.000 2.110 216 K HA 0.413 4.678 4.320 -0.092 0.000 0.263 216 K C 0.154 176.861 176.600 0.178 0.000 0.975 216 K CA -0.401 55.944 56.287 0.096 0.000 0.895 216 K CB 1.642 34.183 32.500 0.068 0.000 1.060 216 K HN 0.547 nan 8.250 nan 0.000 0.448 217 S N 2.993 118.755 115.700 0.103 0.000 2.626 217 S HA -0.091 4.324 4.470 -0.092 0.000 0.303 217 S C 0.450 175.107 174.600 0.094 0.000 1.256 217 S CA 0.202 58.413 58.200 0.018 0.000 1.069 217 S CB 0.060 63.234 63.200 -0.044 0.000 0.807 217 S HN 0.696 nan 8.310 nan 0.000 0.500 218 W N 5.552 126.842 121.300 -0.015 0.000 3.103 218 W HA 0.494 5.100 4.660 -0.091 0.000 0.325 218 W C 1.121 177.622 176.519 -0.030 0.000 1.170 218 W CA -0.561 56.770 57.345 -0.025 0.000 1.712 218 W CB 0.247 29.686 29.460 -0.036 0.000 1.068 218 W HN 0.471 nan 8.180 nan 0.000 0.592 219 R N 1.104 121.313 120.500 -0.485 0.000 2.509 219 R HA 0.083 4.367 4.340 -0.092 0.000 0.297 219 R C 0.016 176.188 176.300 -0.214 0.000 0.951 219 R CA 0.038 55.944 56.100 -0.323 0.000 1.103 219 R CB -0.844 29.190 30.300 -0.444 0.000 1.283 219 R HN 0.132 nan 8.270 nan 0.000 0.534 220 N N 1.668 120.259 118.700 -0.182 0.000 2.735 220 N HA -0.212 4.472 4.740 -0.092 0.000 0.248 220 N C -0.603 174.842 175.510 -0.108 0.000 1.083 220 N CA 0.893 53.880 53.050 -0.105 0.000 0.703 220 N CB -1.418 37.033 38.487 -0.061 0.000 1.005 220 N HN 0.232 nan 8.380 nan 0.000 0.550 221 N N 0.591 119.201 118.700 -0.151 0.000 2.716 221 N HA 0.292 4.977 4.740 -0.092 0.000 0.245 221 N C -0.452 174.994 175.510 -0.107 0.000 1.495 221 N CA -0.380 52.596 53.050 -0.123 0.000 0.759 221 N CB -0.172 38.233 38.487 -0.136 0.000 1.261 221 N HN 0.287 nan 8.380 nan 0.000 0.515 222 I N 0.498 121.042 120.570 -0.043 0.000 6.963 222 I HA -0.318 3.796 4.170 -0.092 0.000 0.126 222 I C -0.142 176.026 176.117 0.084 0.000 1.830 222 I CA -0.031 61.294 61.300 0.042 0.000 2.046 222 I CB -0.808 37.169 38.000 -0.039 0.000 3.568 222 I HN 0.326 nan 8.210 nan 0.000 0.172 223 L N 5.892 127.157 121.223 0.071 0.000 2.559 223 L HA 0.237 4.522 4.340 -0.092 0.000 0.282 223 L C 0.849 177.817 176.870 0.163 0.000 1.232 223 L CA 1.019 55.858 54.840 -0.000 0.000 0.885 223 L CB 0.187 42.235 42.059 -0.018 0.000 1.131 223 L HN 0.557 nan 8.230 nan 0.000 0.498 224 R N 2.339 122.910 120.500 0.118 0.000 2.692 224 R HA 0.672 4.957 4.340 -0.092 0.000 0.269 224 R C -1.021 175.361 176.300 0.135 0.000 1.030 224 R CA -0.753 55.457 56.100 0.182 0.000 0.882 224 R CB 1.369 31.815 30.300 0.244 0.000 1.250 224 R HN 0.554 nan 8.270 nan 0.000 0.465 225 T N -1.194 113.437 114.554 0.128 0.000 2.565 225 T HA 0.184 4.479 4.350 -0.092 0.000 0.266 225 T C 0.460 175.218 174.700 0.097 0.000 0.905 225 T CA -0.378 61.782 62.100 0.099 0.000 1.122 225 T CB 1.513 70.416 68.868 0.058 0.000 1.437 225 T HN 0.646 nan 8.240 nan 0.000 0.506 226 Q N 0.158 119.991 119.800 0.054 0.000 2.079 226 Q HA -0.029 4.256 4.340 -0.092 0.000 0.200 226 Q C -0.150 175.882 176.000 0.053 0.000 0.974 226 Q CA 1.270 57.100 55.803 0.045 0.000 0.840 226 Q CB 0.037 28.773 28.738 -0.004 0.000 0.898 226 Q HN 0.607 nan 8.270 nan 0.000 0.430 227 E N -0.118 120.081 120.200 -0.002 0.000 2.791 227 E HA -0.174 4.120 4.350 -0.092 0.000 0.271 227 E C -0.446 176.069 176.600 -0.141 0.000 1.044 227 E CA 1.193 57.616 56.400 0.039 0.000 0.814 227 E CB -2.283 27.611 29.700 0.323 0.000 1.400 227 E HN 0.478 nan 8.360 nan 0.000 0.423 228 S N -1.811 113.553 115.700 -0.560 0.000 2.703 228 S HA 0.459 4.874 4.470 -0.092 0.000 0.273 228 S C -0.369 173.822 174.600 -0.683 0.000 1.178 228 S CA -0.718 57.115 58.200 -0.613 0.000 0.838 228 S CB 1.682 65.058 63.200 0.293 0.000 1.178 228 S HN 0.231 nan 8.310 nan 0.000 0.494 229 E N 0.119 120.239 120.200 -0.135 0.000 2.392 229 E HA 0.422 4.717 4.350 -0.092 0.000 0.264 229 E C 0.490 177.148 176.600 0.098 0.000 1.024 229 E CA -0.866 55.572 56.400 0.063 0.000 0.903 229 E CB 0.096 30.002 29.700 0.344 0.000 0.963 229 E HN 0.810 nan 8.360 nan 0.000 0.432 230 c N 1.810 120.470 118.600 0.101 0.000 2.553 230 c HA 0.776 5.291 4.570 -0.092 0.000 0.345 230 c C 0.559 174.779 174.090 0.216 0.000 1.369 230 c CA -0.492 55.928 56.329 0.152 0.000 2.447 230 c CB -0.056 42.529 42.510 0.126 0.000 2.358 230 c HN 0.825 nan 8.230 nan 0.000 0.676 231 A N -0.359 122.615 122.820 0.257 0.000 2.342 231 A HA 0.706 4.970 4.320 -0.092 0.000 0.323 231 A C -0.663 177.117 177.584 0.326 0.000 1.125 231 A CA -0.338 51.859 52.037 0.267 0.000 0.785 231 A CB 0.528 19.656 19.000 0.213 0.000 1.221 231 A HN 1.068 nan 8.150 nan 0.000 0.463 232 c N 1.424 120.180 118.600 0.260 0.000 2.455 232 c HA 0.783 5.298 4.570 -0.092 0.000 0.320 232 c C -0.305 173.923 174.090 0.230 0.000 1.226 232 c CA -0.513 55.964 56.329 0.246 0.000 1.569 232 c CB 0.947 43.547 42.510 0.150 0.000 2.200 232 c HN 0.650 nan 8.230 nan 0.000 0.491 233 V N 3.495 123.577 119.914 0.281 0.000 2.567 233 V HA 0.452 4.517 4.120 -0.092 0.000 0.298 233 V C 0.049 176.256 176.094 0.188 0.000 1.047 233 V CA -0.341 62.087 62.300 0.213 0.000 0.880 233 V CB 1.578 33.519 31.823 0.196 0.000 1.009 233 V HN 0.979 nan 8.190 nan 0.000 0.429 234 N N 3.694 122.458 118.700 0.107 0.000 2.735 234 N HA -0.189 4.496 4.740 -0.092 0.000 0.248 234 N C 0.997 176.539 175.510 0.054 0.000 1.083 234 N CA 1.920 55.014 53.050 0.074 0.000 0.703 234 N CB -1.012 37.523 38.487 0.081 0.000 1.005 234 N HN 1.885 nan 8.380 nan 0.000 0.550 235 G N -3.001 105.822 108.800 0.038 0.000 2.175 235 G HA2 -0.236 3.669 3.960 -0.092 0.000 0.244 235 G HA3 -0.236 3.669 3.960 -0.092 0.000 0.244 235 G C 0.023 174.893 174.900 -0.051 0.000 0.982 235 G CA 0.452 45.547 45.100 -0.009 0.000 0.641 235 G HN 0.827 nan 8.290 nan 0.000 0.527 236 S N -0.760 114.917 115.700 -0.037 0.000 2.568 236 S HA 0.751 5.166 4.470 -0.092 0.000 0.302 236 S C -0.011 174.430 174.600 -0.265 0.000 1.082 236 S CA -0.256 57.812 58.200 -0.221 0.000 1.009 236 S CB 2.410 65.424 63.200 -0.310 0.000 1.069 236 S HN 0.638 nan 8.310 nan 0.000 0.500 237 c N 1.893 120.234 118.600 -0.432 0.000 2.614 237 c HA 0.809 5.324 4.570 -0.092 0.000 0.320 237 c C -0.981 172.831 174.090 -0.464 0.000 1.200 237 c CA -0.795 55.398 56.329 -0.227 0.000 1.700 237 c CB 0.262 42.750 42.510 -0.037 0.000 2.275 237 c HN 0.829 nan 8.230 nan 0.000 0.492 238 F N 0.392 120.414 119.950 0.121 0.000 2.578 238 F HA 0.696 5.168 4.527 -0.093 0.000 0.311 238 F C 0.362 176.247 175.800 0.142 0.000 1.094 238 F CA -0.314 57.776 58.000 0.151 0.000 0.923 238 F CB 2.174 41.380 39.000 0.344 0.000 1.230 238 F HN 0.570 nan 8.300 nan 0.000 0.450 239 T N 2.677 117.380 114.554 0.249 0.000 2.754 239 T HA 0.736 5.031 4.350 -0.092 0.000 0.296 239 T C -1.938 172.822 174.700 0.100 0.000 1.205 239 T CA -0.552 61.648 62.100 0.168 0.000 1.009 239 T CB 1.340 70.264 68.868 0.093 0.000 1.368 239 T HN 0.345 nan 8.240 nan 0.000 0.509 240 I N 2.608 123.232 120.570 0.089 0.000 2.498 240 I HA 0.489 4.603 4.170 -0.092 0.000 0.290 240 I C -0.406 175.768 176.117 0.095 0.000 1.032 240 I CA -0.701 60.631 61.300 0.054 0.000 1.073 240 I CB 1.725 39.757 38.000 0.052 0.000 1.251 240 I HN 0.699 nan 8.210 nan 0.000 0.426 241 M N 4.334 124.016 119.600 0.136 0.000 2.535 241 M HA 0.511 4.936 4.480 -0.092 0.000 0.314 241 M C -0.500 175.993 176.300 0.322 0.000 1.153 241 M CA -0.502 54.933 55.300 0.224 0.000 0.924 241 M CB 2.794 35.569 32.600 0.292 0.000 1.710 241 M HN 0.448 nan 8.290 nan 0.000 0.451 242 T N 0.537 115.229 114.554 0.231 0.000 2.887 242 T HA 0.518 4.813 4.350 -0.092 0.000 0.288 242 T C -1.405 173.233 174.700 -0.103 0.000 1.021 242 T CA -0.598 61.608 62.100 0.177 0.000 1.000 242 T CB 1.734 70.726 68.868 0.207 0.000 1.034 242 T HN 0.524 nan 8.240 nan 0.000 0.467 243 D N 0.190 120.391 120.400 -0.332 0.000 2.964 243 D HA 0.632 5.217 4.640 -0.092 0.000 0.234 243 D C -0.045 176.018 176.300 -0.395 0.000 1.223 243 D CA 0.395 54.057 54.000 -0.564 0.000 0.889 243 D CB 1.697 41.675 40.800 -1.369 0.000 1.609 243 D HN 0.963 nan 8.370 nan 0.000 0.523 244 G N 2.649 111.297 108.800 -0.253 0.000 2.343 244 G HA2 0.037 3.942 3.960 -0.092 0.000 0.465 244 G HA3 0.037 3.942 3.960 -0.092 0.000 0.465 244 G C -2.982 171.867 174.900 -0.086 0.000 1.282 244 G CA -1.018 43.974 45.100 -0.180 0.000 0.996 244 G HN 0.405 nan 8.290 nan 0.000 0.521 245 P HA 0.245 nan 4.420 nan 0.000 0.269 245 P C 0.942 178.272 177.300 0.050 0.000 1.215 245 P CA 0.577 63.633 63.100 -0.073 0.000 0.780 245 P CB 0.930 32.525 31.700 -0.176 0.000 0.898 246 S N 0.188 115.904 115.700 0.026 0.000 2.575 246 S HA 0.003 4.418 4.470 -0.092 0.000 0.215 246 S C 0.796 175.327 174.600 -0.114 0.000 0.966 246 S CA 0.030 58.293 58.200 0.104 0.000 0.911 246 S CB -0.728 62.533 63.200 0.101 0.000 0.780 246 S HN 0.550 nan 8.310 nan 0.000 0.514 247 N N 0.486 119.053 118.700 -0.222 0.000 2.377 247 N HA 0.388 5.073 4.740 -0.092 0.000 0.259 247 N C 0.150 175.329 175.510 -0.553 0.000 1.332 247 N CA 0.108 53.002 53.050 -0.260 0.000 0.877 247 N CB 0.601 39.016 38.487 -0.120 0.000 1.299 247 N HN 0.416 nan 8.380 nan 0.000 0.501 248 G N -0.381 107.847 108.800 -0.953 0.000 2.489 248 G HA2 0.303 4.208 3.960 -0.092 0.000 0.305 248 G HA3 0.303 4.208 3.960 -0.092 0.000 0.305 248 G C -1.819 172.182 174.900 -1.498 0.000 1.311 248 G CA -0.770 43.317 45.100 -1.688 0.000 0.813 248 G HN 0.205 nan 8.290 nan 0.000 0.480 249 Q N -0.067 118.827 119.800 -1.511 0.000 2.286 249 Q HA 0.532 4.817 4.340 -0.092 0.000 0.290 249 Q C 0.246 176.114 176.000 -0.220 0.000 1.049 249 Q CA 1.163 56.611 55.803 -0.591 0.000 0.923 249 Q CB 0.672 29.245 28.738 -0.275 0.000 1.183 249 Q HN 1.072 nan 8.270 nan 0.000 0.383 250 A N 2.931 125.740 122.820 -0.018 0.000 2.548 250 A HA 0.814 5.079 4.320 -0.092 0.000 0.262 250 A C -1.017 176.171 177.584 -0.660 0.000 1.271 250 A CA -0.325 51.585 52.037 -0.213 0.000 0.839 250 A CB 1.693 20.675 19.000 -0.030 0.000 1.381 250 A HN 0.644 nan 8.150 nan 0.000 0.468 251 S N -1.118 114.181 115.700 -0.668 0.000 2.482 251 S HA 0.731 5.146 4.470 -0.092 0.000 0.303 251 S C -1.925 172.358 174.600 -0.529 0.000 1.091 251 S CA -0.339 57.535 58.200 -0.543 0.000 1.057 251 S CB 0.357 63.590 63.200 0.056 0.000 1.031 251 S HN 0.466 nan 8.310 nan 0.000 0.485 252 Y N 2.372 122.781 120.300 0.182 0.000 2.391 252 Y HA 0.581 5.075 4.550 -0.093 0.000 0.341 252 Y C 0.133 176.010 175.900 -0.039 0.000 0.965 252 Y CA -1.018 57.124 58.100 0.070 0.000 1.067 252 Y CB 1.442 39.839 38.460 -0.106 0.000 1.199 252 Y HN 0.450 nan 8.280 nan 0.000 0.450 253 K N 3.732 124.176 120.400 0.073 0.000 2.371 253 K HA 0.649 4.914 4.320 -0.092 0.000 0.251 253 K C -1.130 175.361 176.600 -0.181 0.000 0.934 253 K CA -0.784 55.403 56.287 -0.166 0.000 0.798 253 K CB 2.638 34.911 32.500 -0.379 0.000 1.204 253 K HN 0.604 nan 8.250 nan 0.000 0.427 254 I N 3.781 124.174 120.570 -0.294 0.000 2.365 254 I HA 0.271 4.386 4.170 -0.092 0.000 0.291 254 I C -0.287 175.689 176.117 -0.236 0.000 1.004 254 I CA -0.660 60.435 61.300 -0.342 0.000 1.311 254 I CB 0.574 38.172 38.000 -0.669 0.000 1.401 254 I HN 0.269 nan 8.210 nan 0.000 0.491 255 L N 6.326 127.464 121.223 -0.140 0.000 2.329 255 L HA 0.517 4.802 4.340 -0.092 0.000 0.279 255 L C -0.227 176.603 176.870 -0.066 0.000 1.014 255 L CA -0.747 54.032 54.840 -0.102 0.000 0.814 255 L CB 1.766 43.779 42.059 -0.078 0.000 1.257 255 L HN 0.556 nan 8.230 nan 0.000 0.424 256 K N 3.986 124.312 120.400 -0.123 0.000 2.235 256 K HA 0.681 4.946 4.320 -0.092 0.000 0.266 256 K C -1.326 175.096 176.600 -0.297 0.000 0.980 256 K CA -0.424 55.673 56.287 -0.316 0.000 0.849 256 K CB 1.255 33.662 32.500 -0.155 0.000 1.098 256 K HN 0.526 nan 8.250 nan 0.000 0.445 257 I N 3.568 123.905 120.570 -0.388 0.000 2.466 257 I HA 0.250 4.364 4.170 -0.092 0.000 0.289 257 I C -0.806 175.148 176.117 -0.272 0.000 1.026 257 I CA -0.644 60.504 61.300 -0.252 0.000 1.078 257 I CB 2.168 40.066 38.000 -0.171 0.000 1.249 257 I HN 0.584 nan 8.210 nan 0.000 0.429 258 E N 6.297 126.359 120.200 -0.229 0.000 2.185 258 E HA 0.348 4.643 4.350 -0.092 0.000 0.261 258 E C -0.939 175.469 176.600 -0.320 0.000 0.879 258 E CA -0.888 55.366 56.400 -0.244 0.000 0.756 258 E CB 1.509 31.093 29.700 -0.193 0.000 1.152 258 E HN 0.391 nan 8.360 nan 0.000 0.416 259 K N 1.672 121.768 120.400 -0.506 0.000 3.071 259 K HA -0.299 3.966 4.320 -0.092 0.000 0.262 259 K C 0.690 176.874 176.600 -0.693 0.000 0.977 259 K CA 0.591 56.245 56.287 -1.056 0.000 0.721 259 K CB -1.614 30.412 32.500 -0.790 0.000 1.293 259 K HN 1.110 nan 8.250 nan 0.000 0.475 260 G N -0.385 108.221 108.800 -0.324 0.000 2.179 260 G HA2 -0.318 3.587 3.960 -0.092 0.000 0.260 260 G HA3 -0.318 3.587 3.960 -0.092 0.000 0.260 260 G C -0.142 174.708 174.900 -0.084 0.000 0.977 260 G CA 0.604 45.659 45.100 -0.075 0.000 0.641 260 G HN 0.255 nan 8.290 nan 0.000 0.533 261 K N 0.757 121.077 120.400 -0.134 0.000 2.206 261 K HA 0.556 4.821 4.320 -0.092 0.000 0.264 261 K C 0.214 176.747 176.600 -0.112 0.000 0.967 261 K CA -0.756 55.468 56.287 -0.105 0.000 0.844 261 K CB 2.721 35.156 32.500 -0.110 0.000 1.099 261 K HN 0.059 nan 8.250 nan 0.000 0.441 262 V N 3.291 123.150 119.914 -0.092 0.000 2.446 262 V HA -0.030 4.034 4.120 -0.092 0.000 0.276 262 V C 1.556 177.590 176.094 -0.099 0.000 1.030 262 V CA 0.462 62.702 62.300 -0.101 0.000 1.033 262 V CB 0.303 32.074 31.823 -0.087 0.000 0.993 262 V HN 0.958 nan 8.190 nan 0.000 0.477 263 T N 1.191 115.678 114.554 -0.111 0.000 3.001 263 T HA 0.297 4.591 4.350 -0.092 0.000 0.251 263 T C 0.351 175.005 174.700 -0.077 0.000 1.040 263 T CA -0.098 61.947 62.100 -0.091 0.000 0.985 263 T CB 0.387 69.198 68.868 -0.096 0.000 1.011 263 T HN 0.511 nan 8.240 nan 0.000 0.509 264 K N 0.825 121.174 120.400 -0.085 0.000 2.578 264 K HA 0.510 4.775 4.320 -0.092 0.000 0.269 264 K C -1.738 174.806 176.600 -0.093 0.000 0.941 264 K CA -0.441 55.804 56.287 -0.070 0.000 0.847 264 K CB 2.132 34.613 32.500 -0.032 0.000 1.397 264 K HN 0.267 nan 8.250 nan 0.000 0.422 265 S N 2.608 118.243 115.700 -0.109 0.000 2.607 265 S HA 0.764 5.179 4.470 -0.092 0.000 0.273 265 S C -1.243 173.268 174.600 -0.149 0.000 1.148 265 S CA -0.847 57.261 58.200 -0.153 0.000 0.833 265 S CB 1.632 64.708 63.200 -0.206 0.000 1.130 265 S HN 0.627 nan 8.310 nan 0.000 0.470 266 I N 0.531 120.992 120.570 -0.182 0.000 2.775 266 I HA 0.459 4.574 4.170 -0.092 0.000 0.295 266 I C -1.136 174.854 176.117 -0.212 0.000 1.287 266 I CA -0.434 60.780 61.300 -0.143 0.000 1.029 266 I CB 2.080 40.060 38.000 -0.033 0.000 1.282 266 I HN 0.996 nan 8.210 nan 0.000 0.426 267 E N 6.967 127.057 120.200 -0.183 0.000 2.259 267 E HA 0.392 4.687 4.350 -0.092 0.000 0.281 267 E C -1.199 175.299 176.600 -0.171 0.000 1.027 267 E CA -0.621 55.665 56.400 -0.190 0.000 0.838 267 E CB 1.050 30.656 29.700 -0.157 0.000 1.066 267 E HN 0.529 nan 8.360 nan 0.000 0.401 268 L N 4.179 125.250 121.223 -0.253 0.000 2.410 268 L HA 0.113 4.397 4.340 -0.092 0.000 0.273 268 L C 0.436 177.282 176.870 -0.040 0.000 1.152 268 L CA -0.289 54.341 54.840 -0.349 0.000 0.855 268 L CB 0.133 41.934 42.059 -0.430 0.000 1.129 268 L HN 0.554 nan 8.230 nan 0.000 0.463 269 N N 3.087 121.836 118.700 0.081 0.000 2.663 269 N HA 0.341 5.025 4.740 -0.092 0.000 0.250 269 N C -0.385 175.176 175.510 0.084 0.000 1.129 269 N CA -0.057 53.062 53.050 0.114 0.000 0.995 269 N CB 0.618 39.193 38.487 0.147 0.000 1.324 269 N HN 0.674 nan 8.380 nan 0.000 0.512 270 A N 4.070 126.966 122.820 0.127 0.000 3.308 270 A HA 0.345 4.610 4.320 -0.092 0.000 0.275 270 A C -2.520 175.308 177.584 0.406 0.000 0.950 270 A CA -1.069 51.034 52.037 0.109 0.000 0.987 270 A CB 0.230 19.276 19.000 0.077 0.000 1.146 270 A HN 0.454 nan 8.150 nan 0.000 0.488 271 P HA 0.031 nan 4.420 nan 0.000 0.265 271 P C 0.329 177.945 177.300 0.527 0.000 1.193 271 P CA 0.793 64.132 63.100 0.398 0.000 0.765 271 P CB 0.632 32.494 31.700 0.270 0.000 0.823 272 N N -0.077 118.976 118.700 0.589 0.000 2.936 272 N HA -0.209 4.476 4.740 -0.092 0.000 0.236 272 N C -0.919 174.862 175.510 0.452 0.000 0.930 272 N CA 1.216 54.540 53.050 0.457 0.000 0.966 272 N CB -1.815 36.774 38.487 0.170 0.000 1.090 272 N HN 0.380 nan 8.380 nan 0.000 0.592 273 Y N 0.273 120.855 120.300 0.469 0.000 2.403 273 Y HA 0.554 5.048 4.550 -0.092 0.000 0.323 273 Y C 0.823 177.013 175.900 0.483 0.000 1.226 273 Y CA -0.340 58.000 58.100 0.399 0.000 1.235 273 Y CB 1.091 39.703 38.460 0.254 0.000 1.248 273 Y HN 0.059 nan 8.280 nan 0.000 0.489 274 H N 1.755 120.940 119.070 0.192 0.000 2.782 274 H HA 0.311 4.812 4.556 -0.093 0.000 0.347 274 H C -1.979 173.113 175.328 -0.394 0.000 1.038 274 H CA -0.684 55.422 56.048 0.096 0.000 1.255 274 H CB 1.045 31.008 29.762 0.334 0.000 1.623 274 H HN 0.669 nan 8.280 nan 0.000 0.525 275 Y N 2.936 122.726 120.300 -0.851 0.000 2.331 275 Y HA 0.308 4.804 4.550 -0.092 0.000 0.334 275 Y C -0.004 175.706 175.900 -0.316 0.000 0.960 275 Y CA -0.518 57.256 58.100 -0.543 0.000 1.130 275 Y CB 1.671 39.754 38.460 -0.629 0.000 1.164 275 Y HN 0.512 nan 8.280 nan 0.000 0.458 276 E N 1.529 121.718 120.200 -0.018 0.000 2.393 276 E HA 0.320 4.615 4.350 -0.092 0.000 0.273 276 E C -0.883 175.763 176.600 0.076 0.000 0.918 276 E CA -1.082 55.353 56.400 0.058 0.000 0.773 276 E CB 2.089 31.842 29.700 0.088 0.000 1.275 276 E HN 0.615 nan 8.360 nan 0.000 0.451 277 E N -0.002 120.255 120.200 0.095 0.000 2.297 277 E HA -0.212 4.083 4.350 -0.092 0.000 0.228 277 E C -0.836 175.808 176.600 0.075 0.000 1.213 277 E CA -0.015 56.431 56.400 0.076 0.000 0.712 277 E CB -1.598 28.109 29.700 0.012 0.000 1.202 277 E HN 0.371 nan 8.360 nan 0.000 0.376 278 c N 0.905 119.569 118.600 0.105 0.000 2.662 278 c HA 0.181 4.696 4.570 -0.092 0.000 0.420 278 c C 1.198 175.366 174.090 0.130 0.000 1.314 278 c CA -0.200 56.207 56.329 0.129 0.000 1.963 278 c CB 0.624 43.227 42.510 0.154 0.000 2.686 278 c HN 0.345 nan 8.230 nan 0.000 0.609 279 S N 1.900 117.689 115.700 0.149 0.000 2.448 279 S HA 0.380 4.795 4.470 -0.092 0.000 0.320 279 S C -0.433 174.289 174.600 0.204 0.000 1.071 279 S CA -0.395 57.910 58.200 0.175 0.000 1.113 279 S CB 0.281 63.588 63.200 0.178 0.000 0.972 279 S HN 0.828 nan 8.310 nan 0.000 0.465 280 c N 4.293 123.014 118.600 0.202 0.000 2.417 280 c HA 0.786 5.301 4.570 -0.092 0.000 0.324 280 c C -0.520 173.701 174.090 0.219 0.000 1.240 280 c CA -0.987 55.428 56.329 0.144 0.000 1.632 280 c CB -0.454 42.141 42.510 0.142 0.000 2.241 280 c HN 0.919 nan 8.230 nan 0.000 0.499 281 Y N 1.854 122.211 120.300 0.095 0.000 2.553 281 Y HA 0.822 5.317 4.550 -0.093 0.000 0.347 281 Y C -3.037 172.887 175.900 0.040 0.000 1.019 281 Y CA -3.386 54.791 58.100 0.127 0.000 1.032 281 Y CB 0.695 39.294 38.460 0.232 0.000 1.284 281 Y HN 0.417 nan 8.280 nan 0.000 0.466 282 P HA 0.253 nan 4.420 nan 0.000 0.282 282 P C -1.247 176.125 177.300 0.120 0.000 1.249 282 P CA 0.096 63.223 63.100 0.045 0.000 0.806 282 P CB 1.797 33.556 31.700 0.098 0.000 0.984 283 D N 1.228 121.621 120.400 -0.012 0.000 2.548 283 D HA 0.139 4.724 4.640 -0.092 0.000 0.214 283 D C -0.690 175.575 176.300 -0.059 0.000 1.345 283 D CA 0.091 54.096 54.000 0.008 0.000 0.945 283 D CB 0.213 41.040 40.800 0.046 0.000 1.499 283 D HN 0.397 nan 8.370 nan 0.000 0.579 284 T N 2.499 117.032 114.554 -0.035 0.000 3.970 284 T HA -0.048 4.247 4.350 -0.092 0.000 0.361 284 T C 1.072 175.743 174.700 -0.049 0.000 0.758 284 T CA 1.615 63.691 62.100 -0.040 0.000 1.940 284 T CB -1.691 67.147 68.868 -0.050 0.000 1.821 284 T HN 1.342 nan 8.240 nan 0.000 0.818 285 G N -0.433 108.343 108.800 -0.041 0.000 2.184 285 G HA2 -0.303 3.602 3.960 -0.092 0.000 0.264 285 G HA3 -0.303 3.602 3.960 -0.092 0.000 0.264 285 G C 0.021 174.865 174.900 -0.093 0.000 0.975 285 G CA 0.981 46.057 45.100 -0.039 0.000 0.642 285 G HN 0.807 nan 8.290 nan 0.000 0.536 286 K N -1.420 118.887 120.400 -0.156 0.000 2.261 286 K HA 0.799 5.064 4.320 -0.092 0.000 0.242 286 K C -0.796 175.560 176.600 -0.406 0.000 1.083 286 K CA -0.897 55.223 56.287 -0.279 0.000 0.880 286 K CB 2.543 34.899 32.500 -0.240 0.000 1.353 286 K HN 0.081 nan 8.250 nan 0.000 0.486 287 V N 1.571 121.071 119.914 -0.689 0.000 2.656 287 V HA 0.424 4.489 4.120 -0.092 0.000 0.307 287 V C -1.110 174.472 176.094 -0.854 0.000 1.051 287 V CA -0.820 60.995 62.300 -0.808 0.000 0.893 287 V CB 1.704 32.912 31.823 -1.024 0.000 0.999 287 V HN 0.691 nan 8.190 nan 0.000 0.426 288 M N 5.229 124.347 119.600 -0.803 0.000 2.311 288 M HA 0.676 5.101 4.480 -0.092 0.000 0.325 288 M C -1.187 174.849 176.300 -0.440 0.000 1.061 288 M CA 0.074 54.988 55.300 -0.644 0.000 0.957 288 M CB 1.236 33.355 32.600 -0.801 0.000 1.646 288 M HN 0.649 nan 8.290 nan 0.000 0.434 289 c N 3.904 122.477 118.600 -0.046 0.000 2.379 289 c HA 0.882 5.397 4.570 -0.092 0.000 0.323 289 c C -0.656 173.607 174.090 0.288 0.000 1.262 289 c CA -0.982 55.426 56.329 0.133 0.000 1.581 289 c CB 1.239 43.867 42.510 0.196 0.000 2.221 289 c HN 0.703 nan 8.230 nan 0.000 0.497 290 V N 2.586 122.659 119.914 0.265 0.000 2.540 290 V HA 0.643 4.708 4.120 -0.092 0.000 0.302 290 V C -0.000 176.193 176.094 0.166 0.000 1.035 290 V CA -0.130 62.330 62.300 0.267 0.000 0.873 290 V CB 1.379 33.361 31.823 0.266 0.000 0.992 290 V HN 1.155 nan 8.190 nan 0.000 0.428 291 c N 3.220 121.880 118.600 0.099 0.000 3.277 291 c HA 0.729 5.244 4.570 -0.092 0.000 0.367 291 c C -0.072 173.998 174.090 -0.032 0.000 1.949 291 c CA -1.041 55.319 56.329 0.052 0.000 1.428 291 c CB 1.978 44.560 42.510 0.120 0.000 2.409 291 c HN 0.905 nan 8.230 nan 0.000 0.460 292 R N 1.262 121.742 120.500 -0.033 0.000 2.439 292 R HA 0.390 4.674 4.340 -0.092 0.000 0.310 292 R C -1.680 174.629 176.300 0.015 0.000 0.955 292 R CA -0.035 56.058 56.100 -0.013 0.000 0.853 292 R CB 0.919 31.224 30.300 0.009 0.000 1.171 292 R HN 0.850 nan 8.270 nan 0.000 0.449 293 D N 3.292 123.718 120.400 0.043 0.000 2.347 293 D HA 0.049 4.633 4.640 -0.092 0.000 0.235 293 D C -0.129 176.310 176.300 0.232 0.000 1.149 293 D CA -0.130 53.978 54.000 0.180 0.000 0.850 293 D CB 1.225 42.139 40.800 0.191 0.000 1.061 293 D HN 0.618 nan 8.370 nan 0.000 0.487 294 N N 3.201 122.138 118.700 0.395 0.000 2.353 294 N HA 0.030 4.715 4.740 -0.092 0.000 0.185 294 N C 0.805 176.325 175.510 0.017 0.000 1.098 294 N CA -0.015 53.138 53.050 0.171 0.000 0.872 294 N CB 0.119 38.744 38.487 0.231 0.000 0.970 294 N HN 0.518 nan 8.380 nan 0.000 0.467 295 W N 0.929 122.009 121.300 -0.368 0.000 2.633 295 W HA 0.152 4.754 4.660 -0.095 0.000 0.295 295 W C 0.534 176.933 176.519 -0.199 0.000 1.133 295 W CA 1.704 58.763 57.345 -0.476 0.000 1.490 295 W CB -0.424 28.544 29.460 -0.820 0.000 1.127 295 W HN 0.292 nan 8.180 nan 0.000 0.538 296 H N -2.206 116.731 119.070 -0.222 0.000 3.411 296 H HA 0.461 4.962 4.556 -0.093 0.000 0.232 296 H C -0.151 174.965 175.328 -0.353 0.000 1.322 296 H CA -0.190 55.620 56.048 -0.397 0.000 1.077 296 H CB -0.468 28.834 29.762 -0.768 0.000 2.741 296 H HN 0.102 nan 8.280 nan 0.000 0.596 297 G N 0.521 109.311 108.800 -0.016 0.000 2.707 297 G HA2 0.341 4.246 3.960 -0.092 0.000 0.299 297 G HA3 0.341 4.246 3.960 -0.092 0.000 0.299 297 G C 0.418 175.279 174.900 -0.065 0.000 1.442 297 G CA -0.414 44.630 45.100 -0.094 0.000 1.009 297 G HN 0.252 nan 8.290 nan 0.000 0.515 298 S N 0.889 116.491 115.700 -0.164 0.000 2.524 298 S HA 0.075 4.490 4.470 -0.092 0.000 0.215 298 S C 0.841 175.398 174.600 -0.072 0.000 0.986 298 S CA -0.316 57.788 58.200 -0.160 0.000 0.911 298 S CB -0.153 62.861 63.200 -0.311 0.000 0.805 298 S HN 0.666 nan 8.310 nan 0.000 0.501 299 N N 1.826 120.519 118.700 -0.011 0.000 2.447 299 N HA 0.310 4.995 4.740 -0.092 0.000 0.271 299 N C -0.683 174.904 175.510 0.128 0.000 1.226 299 N CA -0.779 52.349 53.050 0.130 0.000 0.980 299 N CB 0.412 39.011 38.487 0.188 0.000 1.206 299 N HN 0.105 nan 8.380 nan 0.000 0.558 300 R N -0.180 120.358 120.500 0.064 0.000 2.407 300 R HA 0.434 4.719 4.340 -0.092 0.000 0.303 300 R C -2.190 173.958 176.300 -0.253 0.000 0.981 300 R CA -1.613 54.456 56.100 -0.051 0.000 0.905 300 R CB 1.432 31.704 30.300 -0.047 0.000 1.099 300 R HN 0.553 nan 8.270 nan 0.000 0.459 301 P HA 0.108 nan 4.420 nan 0.000 0.274 301 P C -0.819 176.288 177.300 -0.323 0.000 1.231 301 P CA -0.159 62.249 63.100 -1.154 0.000 0.790 301 P CB 0.701 31.446 31.700 -1.591 0.000 0.951 302 W N 1.013 122.217 121.300 -0.160 0.000 3.031 302 W HA 0.685 5.289 4.660 -0.093 0.000 0.337 302 W C -2.352 174.369 176.519 0.336 0.000 1.187 302 W CA -1.292 56.146 57.345 0.156 0.000 1.166 302 W CB 1.108 30.684 29.460 0.193 0.000 1.437 302 W HN 0.227 nan 8.180 nan 0.000 0.551 303 V N 2.591 122.878 119.914 0.622 0.000 2.808 303 V HA 0.639 4.704 4.120 -0.092 0.000 0.308 303 V C -0.733 175.666 176.094 0.507 0.000 1.099 303 V CA -0.396 62.163 62.300 0.432 0.000 0.920 303 V CB 1.925 33.751 31.823 0.004 0.000 1.014 303 V HN 0.793 nan 8.190 nan 0.000 0.425 304 S N 6.037 122.059 115.700 0.538 0.000 2.568 304 S HA 0.991 5.406 4.470 -0.092 0.000 0.293 304 S C -0.919 173.810 174.600 0.215 0.000 1.089 304 S CA -0.626 57.670 58.200 0.160 0.000 0.945 304 S CB 1.939 65.207 63.200 0.114 0.000 1.077 304 S HN 1.554 nan 8.310 nan 0.000 0.485 305 F N -1.227 118.728 119.950 0.007 0.000 2.719 305 F HA 0.717 5.189 4.527 -0.093 0.000 0.309 305 F C -0.963 174.757 175.800 -0.134 0.000 1.138 305 F CA -1.168 56.823 58.000 -0.015 0.000 0.943 305 F CB 0.291 39.293 39.000 0.002 0.000 1.304 305 F HN 0.629 nan 8.300 nan 0.000 0.445 309 N N 1.334 120.118 118.700 0.140 0.000 2.270 309 N HA 0.217 4.902 4.740 -0.092 0.000 0.198 309 N C 0.358 175.932 175.510 0.107 0.000 1.117 309 N CA 0.472 53.590 53.050 0.113 0.000 0.845 309 N CB 0.773 39.300 38.487 0.066 0.000 0.980 309 N HN 0.228 nan 8.380 nan 0.000 0.486 310 L N -0.125 121.183 121.223 0.141 0.000 4.496 310 L HA -0.202 4.083 4.340 -0.092 0.000 0.419 310 L C -0.941 176.019 176.870 0.150 0.000 1.139 310 L CA 0.527 55.427 54.840 0.101 0.000 0.975 310 L CB -1.524 40.544 42.059 0.015 0.000 2.099 310 L HN 0.104 nan 8.230 nan 0.000 0.818 311 D N 1.325 121.790 120.400 0.108 0.000 2.412 311 D HA 0.280 4.865 4.640 -0.092 0.000 0.257 311 D C 0.112 176.487 176.300 0.126 0.000 1.217 311 D CA 0.579 54.602 54.000 0.037 0.000 0.897 311 D CB 0.310 41.116 40.800 0.011 0.000 1.132 311 D HN 0.367 nan 8.370 nan 0.000 0.493 312 Y N -0.319 120.030 120.300 0.082 0.000 2.598 312 Y HA 0.606 5.101 4.550 -0.091 0.000 0.340 312 Y C -0.402 175.566 175.900 0.113 0.000 1.038 312 Y CA -1.166 57.015 58.100 0.135 0.000 1.100 312 Y CB 1.242 39.759 38.460 0.095 0.000 1.281 312 Y HN 0.143 nan 8.280 nan 0.000 0.488 313 Q N 2.827 122.876 119.800 0.415 0.000 2.423 313 Q HA 0.717 5.002 4.340 -0.092 0.000 0.278 313 Q C -1.147 174.996 176.000 0.238 0.000 1.097 313 Q CA -1.163 54.839 55.803 0.331 0.000 0.809 313 Q CB 3.471 32.461 28.738 0.420 0.000 1.391 313 Q HN 0.856 nan 8.270 nan 0.000 0.428 314 I N -2.718 117.792 120.570 -0.100 0.000 2.934 314 I HA 0.998 5.113 4.170 -0.092 0.000 0.306 314 I C -0.398 175.196 176.117 -0.872 0.000 1.110 314 I CA -0.829 60.156 61.300 -0.525 0.000 1.019 314 I CB 2.444 40.226 38.000 -0.363 0.000 1.227 314 I HN 0.705 nan 8.210 nan 0.000 0.434 315 G N 2.090 110.132 108.800 -1.262 0.000 2.428 315 G HA2 0.511 4.416 3.960 -0.092 0.000 0.304 315 G HA3 0.511 4.416 3.960 -0.092 0.000 0.304 315 G C -2.514 171.950 174.900 -0.727 0.000 1.303 315 G CA -0.606 44.062 45.100 -0.721 0.000 0.825 315 G HN 0.584 nan 8.290 nan 0.000 0.484 316 Y N -0.470 119.624 120.300 -0.342 0.000 2.509 316 Y HA 0.601 5.095 4.550 -0.093 0.000 0.341 316 Y C 0.953 176.830 175.900 -0.038 0.000 1.038 316 Y CA -0.828 57.152 58.100 -0.201 0.000 1.089 316 Y CB 1.791 40.102 38.460 -0.247 0.000 1.241 316 Y HN 0.403 nan 8.280 nan 0.000 0.468 317 I N 2.329 122.906 120.570 0.011 0.000 2.662 317 I HA -0.151 3.964 4.170 -0.092 0.000 0.285 317 I C 0.441 176.493 176.117 -0.108 0.000 1.161 317 I CA 0.281 61.415 61.300 -0.276 0.000 1.415 317 I CB 0.361 38.185 38.000 -0.294 0.000 1.385 317 I HN 0.812 nan 8.210 nan 0.000 0.552 318 c N 3.545 122.061 118.600 -0.139 0.000 2.468 318 c HA -0.049 4.465 4.570 -0.092 0.000 0.277 318 c C 1.774 175.821 174.090 -0.073 0.000 1.400 318 c CA 0.005 56.298 56.329 -0.060 0.000 1.770 318 c CB -0.856 41.630 42.510 -0.039 0.000 1.905 318 c HN 0.859 nan 8.230 nan 0.000 0.519 319 S N 0.864 116.496 115.700 -0.113 0.000 2.558 319 S HA 0.235 4.649 4.470 -0.092 0.000 0.293 319 S C 1.345 175.773 174.600 -0.287 0.000 1.292 319 S CA 0.529 58.627 58.200 -0.170 0.000 1.063 319 S CB 0.623 63.715 63.200 -0.179 0.000 0.831 319 S HN 0.623 nan 8.310 nan 0.000 0.499 320 G N 3.085 111.654 108.800 -0.385 0.000 2.848 320 G HA2 0.091 3.996 3.960 -0.092 0.000 0.208 320 G HA3 0.091 3.996 3.960 -0.092 0.000 0.208 320 G C 0.193 174.462 174.900 -1.052 0.000 1.152 320 G CA -0.064 44.560 45.100 -0.793 0.000 0.789 320 G HN 0.642 nan 8.290 nan 0.000 0.531 321 V N 2.743 122.308 119.914 -0.582 0.000 2.326 321 V HA 0.233 4.298 4.120 -0.092 0.000 0.249 321 V C -0.293 175.568 176.094 -0.388 0.000 1.114 321 V CA -0.883 61.159 62.300 -0.430 0.000 1.028 321 V CB -0.905 30.751 31.823 -0.279 0.000 1.170 321 V HN 0.109 nan 8.190 nan 0.000 0.494 322 F N 2.384 122.277 119.950 -0.096 0.000 2.484 322 F HA 0.430 4.901 4.527 -0.092 0.000 0.360 322 F C 1.530 177.257 175.800 -0.121 0.000 1.101 322 F CA -0.109 57.833 58.000 -0.096 0.000 1.251 322 F CB 0.779 39.733 39.000 -0.077 0.000 1.132 322 F HN 0.420 nan 8.300 nan 0.000 0.570 323 G N 0.662 109.505 108.800 0.071 0.000 2.796 323 G HA2 -0.046 3.859 3.960 -0.092 0.000 0.210 323 G HA3 -0.046 3.859 3.960 -0.092 0.000 0.210 323 G C 0.242 175.115 174.900 -0.046 0.000 1.146 323 G CA 0.051 45.118 45.100 -0.055 0.000 0.779 323 G HN 0.521 nan 8.290 nan 0.000 0.535 324 D N 0.110 120.513 120.400 0.006 0.000 2.423 324 D HA 0.221 4.806 4.640 -0.092 0.000 0.255 324 D C -0.624 175.685 176.300 0.016 0.000 1.174 324 D CA -0.519 53.483 54.000 0.004 0.000 1.008 324 D CB 0.793 41.597 40.800 0.008 0.000 1.101 324 D HN 0.052 nan 8.370 nan 0.000 0.516 325 N N 0.718 119.439 118.700 0.036 0.000 2.500 325 N HA 0.257 4.942 4.740 -0.092 0.000 0.291 325 N C -2.957 172.591 175.510 0.064 0.000 1.092 325 N CA -1.314 51.769 53.050 0.056 0.000 0.890 325 N CB 2.536 41.077 38.487 0.090 0.000 1.466 325 N HN 0.142 nan 8.380 nan 0.000 0.507 326 P HA 0.334 nan 4.420 nan 0.000 0.277 326 P C -0.919 176.377 177.300 -0.007 0.000 1.271 326 P CA -0.113 63.002 63.100 0.026 0.000 0.795 326 P CB 1.358 33.070 31.700 0.019 0.000 1.101 327 R N -2.116 118.372 120.500 -0.019 0.000 2.728 327 R HA 0.607 4.892 4.340 -0.092 0.000 0.274 327 R C -3.069 173.195 176.300 -0.061 0.000 1.030 327 R CA -1.920 54.140 56.100 -0.066 0.000 0.876 327 R CB 0.292 30.593 30.300 0.001 0.000 1.259 327 R HN 0.157 nan 8.270 nan 0.000 0.468 328 P HA 0.149 nan 4.420 nan 0.000 0.282 328 P C -0.842 176.529 177.300 0.119 0.000 1.287 328 P CA -0.586 62.485 63.100 -0.048 0.000 0.792 328 P CB 0.395 32.004 31.700 -0.151 0.000 1.163 329 N N 0.494 119.262 118.700 0.113 0.000 2.416 329 N HA 0.023 4.708 4.740 -0.092 0.000 0.246 329 N C -0.042 175.612 175.510 0.239 0.000 1.260 329 N CA 0.316 53.448 53.050 0.136 0.000 0.897 329 N CB -0.297 38.236 38.487 0.077 0.000 1.110 329 N HN 0.357 nan 8.380 nan 0.000 0.439 330 D N -0.196 120.280 120.400 0.126 0.000 2.449 330 D HA 0.349 4.934 4.640 -0.092 0.000 0.236 330 D C 0.940 177.240 176.300 0.000 0.000 1.149 330 D CA 0.655 54.634 54.000 -0.035 0.000 0.878 330 D CB 0.689 41.435 40.800 -0.090 0.000 1.198 330 D HN 0.614 nan 8.370 nan 0.000 0.446 331 G N 0.062 108.788 108.800 -0.124 0.000 2.474 331 G HA2 0.226 4.131 3.960 -0.092 0.000 0.234 331 G HA3 0.226 4.131 3.960 -0.092 0.000 0.234 331 G C -1.073 173.788 174.900 -0.065 0.000 1.204 331 G CA -0.586 44.513 45.100 -0.002 0.000 0.939 331 G HN 0.356 nan 8.290 nan 0.000 0.491 332 T N 1.133 115.715 114.554 0.046 0.000 2.761 332 T HA 0.541 4.836 4.350 -0.092 0.000 0.296 332 T C 0.841 175.613 174.700 0.120 0.000 0.934 332 T CA 0.592 62.706 62.100 0.024 0.000 1.091 332 T CB 0.909 69.789 68.868 0.020 0.000 0.896 332 T HN 0.901 nan 8.240 nan 0.000 0.515 340 P HA 0.325 nan 4.420 nan 0.000 0.271 340 P C -0.110 176.758 177.300 -0.720 0.000 1.220 340 P CA -0.021 62.285 63.100 -1.325 0.000 0.768 340 P CB 1.461 32.442 31.700 -1.198 0.000 0.848 341 V N 4.065 123.676 119.914 -0.504 0.000 2.389 341 V HA 0.000 4.065 4.120 -0.092 0.000 0.264 341 V C 1.996 177.850 176.094 -0.400 0.000 1.049 341 V CA 0.500 62.556 62.300 -0.407 0.000 0.932 341 V CB 0.268 31.848 31.823 -0.406 0.000 1.011 341 V HN 0.693 nan 8.190 nan 0.000 0.475 342 S N 3.050 118.525 115.700 -0.376 0.000 2.406 342 S HA -0.049 4.366 4.470 -0.092 0.000 0.228 342 S C 1.064 175.517 174.600 -0.245 0.000 1.020 342 S CA 0.287 58.295 58.200 -0.320 0.000 0.965 342 S CB -0.162 62.856 63.200 -0.304 0.000 0.798 342 S HN 0.581 nan 8.310 nan 0.000 0.488 343 S N 3.084 118.628 115.700 -0.259 0.000 2.546 343 S HA 0.183 4.598 4.470 -0.092 0.000 0.290 343 S C 0.362 174.830 174.600 -0.221 0.000 1.262 343 S CA 0.135 58.203 58.200 -0.220 0.000 1.083 343 S CB -0.462 62.597 63.200 -0.235 0.000 0.859 343 S HN 0.671 nan 8.310 nan 0.000 0.495 344 N N 0.917 119.530 118.700 -0.143 0.000 2.693 344 N HA -0.199 4.485 4.740 -0.092 0.000 0.249 344 N C 0.958 176.407 175.510 -0.103 0.000 1.119 344 N CA 0.812 53.798 53.050 -0.107 0.000 0.717 344 N CB -1.233 37.191 38.487 -0.105 0.000 1.071 344 N HN 0.745 nan 8.380 nan 0.000 0.555 345 G N -0.543 108.189 108.800 -0.113 0.000 2.408 345 G HA2 0.201 4.106 3.960 -0.092 0.000 0.215 345 G HA3 0.201 4.106 3.960 -0.092 0.000 0.215 345 G C 0.733 175.617 174.900 -0.026 0.000 1.156 345 G CA 0.516 45.559 45.100 -0.095 0.000 0.793 345 G HN 0.662 nan 8.290 nan 0.000 0.535 346 A N 0.206 123.021 122.820 -0.007 0.000 2.466 346 A HA 0.445 4.710 4.320 -0.092 0.000 0.238 346 A C 0.791 178.393 177.584 0.030 0.000 1.074 346 A CA 0.108 52.161 52.037 0.028 0.000 0.774 346 A CB -0.034 18.986 19.000 0.034 0.000 1.015 346 A HN 0.536 nan 8.150 nan 0.000 0.498 347 N N -1.212 117.516 118.700 0.047 0.000 6.750 347 N HA -0.066 4.619 4.740 -0.092 0.000 0.412 347 N C 0.033 175.585 175.510 0.070 0.000 0.937 347 N CA 1.628 54.715 53.050 0.062 0.000 1.334 347 N CB -1.220 37.300 38.487 0.055 0.000 0.815 347 N HN 2.154 nan 8.380 nan 0.000 0.330 348 G N -0.927 107.925 108.800 0.085 0.000 2.323 348 G HA2 0.541 4.446 3.960 -0.092 0.000 0.291 348 G HA3 0.541 4.446 3.960 -0.092 0.000 0.291 348 G C -1.696 173.267 174.900 0.104 0.000 1.278 348 G CA -0.134 45.014 45.100 0.080 0.000 0.860 348 G HN 0.830 nan 8.290 nan 0.000 0.504 349 I N -0.139 120.471 120.570 0.068 0.000 2.841 349 I HA 0.525 4.639 4.170 -0.092 0.000 0.298 349 I C -0.267 175.770 176.117 -0.134 0.000 1.304 349 I CA -0.969 60.367 61.300 0.060 0.000 1.019 349 I CB 2.139 40.233 38.000 0.156 0.000 1.282 349 I HN 0.690 nan 8.210 nan 0.000 0.432 350 K N 4.402 124.475 120.400 -0.544 0.000 2.436 350 K HA 0.517 4.782 4.320 -0.092 0.000 0.275 350 K C -0.311 176.174 176.600 -0.193 0.000 0.999 350 K CA 0.487 56.480 56.287 -0.490 0.000 0.980 350 K CB 0.723 32.698 32.500 -0.876 0.000 0.919 350 K HN 0.816 nan 8.250 nan 0.000 0.484 351 G N 2.287 111.044 108.800 -0.070 0.000 2.706 351 G HA2 0.619 4.524 3.960 -0.092 0.000 0.307 351 G HA3 0.619 4.524 3.960 -0.092 0.000 0.307 351 G C -1.660 173.287 174.900 0.080 0.000 1.307 351 G CA -0.808 44.303 45.100 0.017 0.000 0.790 351 G HN 0.652 nan 8.290 nan 0.000 0.503 352 F N -1.839 118.041 119.950 -0.118 0.000 2.711 352 F HA 0.900 5.370 4.527 -0.094 0.000 0.313 352 F C -0.618 175.092 175.800 -0.150 0.000 1.141 352 F CA -1.256 56.652 58.000 -0.153 0.000 0.941 352 F CB 1.599 40.439 39.000 -0.267 0.000 1.349 352 F HN 0.638 nan 8.300 nan 0.000 0.464 353 S N 0.089 115.696 115.700 -0.156 0.000 2.588 353 S HA 0.717 5.132 4.470 -0.092 0.000 0.269 353 S C -2.045 172.551 174.600 -0.005 0.000 1.157 353 S CA -0.656 57.466 58.200 -0.130 0.000 0.824 353 S CB 1.646 64.892 63.200 0.078 0.000 1.126 353 S HN 0.540 nan 8.310 nan 0.000 0.464 354 F N 1.660 121.856 119.950 0.409 0.000 2.467 354 F HA 0.546 5.018 4.527 -0.091 0.000 0.336 354 F C 0.472 176.440 175.800 0.280 0.000 1.123 354 F CA -0.673 57.481 58.000 0.256 0.000 0.964 354 F CB 1.329 40.474 39.000 0.240 0.000 1.136 354 F HN 0.352 nan 8.300 nan 0.000 0.447 355 R N 3.082 123.651 120.500 0.115 0.000 2.265 355 R HA 0.360 4.644 4.340 -0.092 0.000 0.314 355 R C -1.869 174.339 176.300 -0.154 0.000 1.053 355 R CA -0.302 55.633 56.100 -0.274 0.000 0.931 355 R CB 0.455 30.005 30.300 -1.250 0.000 1.024 355 R HN 0.668 nan 8.270 nan 0.000 0.457 356 Y N 5.408 125.778 120.300 0.117 0.000 2.447 356 Y HA 0.189 4.684 4.550 -0.093 0.000 0.325 356 Y C 0.212 176.169 175.900 0.096 0.000 0.976 356 Y CA -0.341 57.849 58.100 0.149 0.000 1.280 356 Y CB 1.056 39.703 38.460 0.312 0.000 1.104 356 Y HN 0.894 nan 8.280 nan 0.000 0.486 357 D N 0.628 121.071 120.400 0.072 0.000 3.798 357 D HA -0.337 4.248 4.640 -0.092 0.000 0.150 357 D C 0.132 176.429 176.300 -0.004 0.000 0.953 357 D CA 1.433 55.458 54.000 0.042 0.000 1.089 357 D CB -0.469 40.408 40.800 0.127 0.000 0.535 357 D HN 0.573 nan 8.370 nan 0.000 0.563 358 N N 1.201 119.940 118.700 0.065 0.000 2.322 358 N HA 0.358 5.043 4.740 -0.092 0.000 0.194 358 N C 0.568 176.142 175.510 0.106 0.000 1.126 358 N CA 0.749 53.855 53.050 0.094 0.000 0.845 358 N CB 0.752 39.291 38.487 0.088 0.000 0.976 358 N HN 0.410 nan 8.380 nan 0.000 0.475 359 G N -0.688 108.164 108.800 0.087 0.000 2.552 359 G HA2 0.637 4.541 3.960 -0.092 0.000 0.318 359 G HA3 0.637 4.541 3.960 -0.092 0.000 0.318 359 G C -1.215 173.739 174.900 0.090 0.000 1.240 359 G CA -0.437 44.593 45.100 -0.118 0.000 1.002 359 G HN 0.040 nan 8.290 nan 0.000 0.493 360 V N -0.740 119.108 119.914 -0.110 0.000 2.891 360 V HA 0.558 4.623 4.120 -0.092 0.000 0.304 360 V C -1.912 174.379 176.094 0.329 0.000 1.171 360 V CA -1.047 61.442 62.300 0.315 0.000 0.943 360 V CB 1.873 33.918 31.823 0.371 0.000 1.037 360 V HN 0.756 nan 8.190 nan 0.000 0.427 361 W N 6.253 127.946 121.300 0.654 0.000 2.331 361 W HA 0.698 5.302 4.660 -0.094 0.000 0.306 361 W C -0.057 176.577 176.519 0.192 0.000 1.162 361 W CA -0.275 57.397 57.345 0.545 0.000 1.232 361 W CB 1.400 31.327 29.460 0.779 0.000 1.235 361 W HN 0.401 nan 8.180 nan 0.000 0.479 362 I N 3.839 124.531 120.570 0.203 0.000 2.354 362 I HA 0.451 4.566 4.170 -0.092 0.000 0.292 362 I C 0.827 176.715 176.117 -0.381 0.000 0.989 362 I CA -0.597 60.609 61.300 -0.157 0.000 1.188 362 I CB 1.173 39.056 38.000 -0.195 0.000 1.342 362 I HN 0.459 nan 8.210 nan 0.000 0.457 363 G N 5.994 114.290 108.800 -0.840 0.000 2.348 363 G HA2 0.752 4.657 3.960 -0.092 0.000 0.312 363 G HA3 0.752 4.657 3.960 -0.092 0.000 0.312 363 G C -0.727 173.608 174.900 -0.941 0.000 1.126 363 G CA -0.472 44.036 45.100 -0.988 0.000 0.865 363 G HN 0.765 nan 8.290 nan 0.000 0.474 364 R N -0.120 119.628 120.500 -1.254 0.000 2.716 364 R HA 0.634 4.919 4.340 -0.092 0.000 0.271 364 R C -0.162 175.663 176.300 -0.792 0.000 1.028 364 R CA -0.779 54.852 56.100 -0.781 0.000 0.883 364 R CB 0.402 30.447 30.300 -0.425 0.000 1.250 364 R HN 0.584 nan 8.270 nan 0.000 0.465 365 T N -0.829 113.575 114.554 -0.250 0.000 2.856 365 T HA 0.173 4.467 4.350 -0.092 0.000 0.306 365 T C 0.700 175.345 174.700 -0.092 0.000 1.062 365 T CA -0.453 61.629 62.100 -0.031 0.000 1.083 365 T CB 1.010 69.942 68.868 0.107 0.000 0.984 365 T HN 0.688 nan 8.240 nan 0.000 0.542 366 K N 0.338 120.729 120.400 -0.015 0.000 2.137 366 K HA 0.082 4.347 4.320 -0.092 0.000 0.202 366 K C 1.433 178.032 176.600 -0.002 0.000 1.052 366 K CA 0.323 56.595 56.287 -0.025 0.000 0.961 366 K CB 0.002 32.504 32.500 0.003 0.000 0.741 366 K HN 0.607 nan 8.250 nan 0.000 0.452 367 S N 0.724 116.441 115.700 0.029 0.000 2.565 367 S HA 0.015 4.429 4.470 -0.092 0.000 0.276 367 S C 1.156 175.781 174.600 0.041 0.000 1.326 367 S CA -0.402 57.820 58.200 0.038 0.000 1.045 367 S CB 1.186 64.422 63.200 0.060 0.000 0.918 367 S HN 0.370 nan 8.310 nan 0.000 0.505 368 T N 0.583 115.160 114.554 0.038 0.000 3.081 368 T HA 0.052 4.347 4.350 -0.092 0.000 0.255 368 T C 1.348 176.074 174.700 0.043 0.000 1.113 368 T CA 0.823 62.946 62.100 0.038 0.000 1.082 368 T CB -0.221 68.669 68.868 0.037 0.000 0.939 368 T HN 0.632 nan 8.240 nan 0.000 0.506 369 S N -0.805 114.928 115.700 0.056 0.000 2.593 369 S HA 0.402 4.817 4.470 -0.092 0.000 0.235 369 S C 0.614 175.270 174.600 0.093 0.000 1.059 369 S CA -0.375 57.862 58.200 0.062 0.000 0.953 369 S CB 0.325 63.556 63.200 0.051 0.000 0.897 369 S HN 0.337 nan 8.310 nan 0.000 0.507 370 S N 0.748 116.522 115.700 0.123 0.000 2.600 370 S HA 0.557 4.972 4.470 -0.092 0.000 0.300 370 S C -0.756 173.980 174.600 0.227 0.000 1.087 370 S CA -0.839 57.477 58.200 0.194 0.000 0.965 370 S CB 1.273 64.613 63.200 0.233 0.000 1.089 370 S HN 0.359 nan 8.310 nan 0.000 0.496 371 R N 2.341 123.022 120.500 0.301 0.000 4.164 371 R HA 0.303 4.588 4.340 -0.092 0.000 0.195 371 R C -0.707 175.852 176.300 0.431 0.000 1.712 371 R CA -0.026 56.268 56.100 0.325 0.000 1.457 371 R CB -0.066 30.407 30.300 0.289 0.000 1.387 371 R HN 0.306 nan 8.270 nan 0.000 0.785 372 S N 0.373 116.250 115.700 0.295 0.000 2.532 372 S HA 0.716 5.130 4.470 -0.092 0.000 0.299 372 S C 0.042 174.727 174.600 0.142 0.000 1.105 372 S CA -0.432 57.876 58.200 0.179 0.000 1.018 372 S CB 2.163 65.367 63.200 0.008 0.000 1.021 372 S HN 0.766 nan 8.310 nan 0.000 0.483 373 G N 1.415 110.302 108.800 0.145 0.000 2.814 373 G HA2 0.024 3.929 3.960 -0.092 0.000 0.677 373 G HA3 0.024 3.929 3.960 -0.092 0.000 0.677 373 G C -1.195 173.884 174.900 0.299 0.000 1.429 373 G CA -0.528 44.670 45.100 0.163 0.000 0.868 373 G HN 0.852 nan 8.290 nan 0.000 0.553 374 F N 0.603 120.608 119.950 0.092 0.000 2.688 374 F HA 0.635 5.104 4.527 -0.096 0.000 0.308 374 F C -0.533 175.297 175.800 0.050 0.000 1.117 374 F CA 0.085 58.132 58.000 0.079 0.000 0.976 374 F CB 1.858 40.946 39.000 0.146 0.000 1.291 374 F HN 1.079 nan 8.300 nan 0.000 0.439 375 E N 4.757 124.703 120.200 -0.423 0.000 2.390 375 E HA 0.490 4.784 4.350 -0.092 0.000 0.280 375 E C -1.975 174.395 176.600 -0.385 0.000 0.992 375 E CA -1.193 55.081 56.400 -0.211 0.000 0.790 375 E CB 2.223 31.832 29.700 -0.151 0.000 1.248 375 E HN 0.370 nan 8.360 nan 0.000 0.447 376 M N 2.515 122.040 119.600 -0.125 0.000 2.205 376 M HA 0.486 4.911 4.480 -0.092 0.000 0.344 376 M C -0.728 175.707 176.300 0.225 0.000 1.085 376 M CA -0.622 54.659 55.300 -0.031 0.000 1.001 376 M CB 0.756 33.338 32.600 -0.030 0.000 1.626 376 M HN 0.610 nan 8.290 nan 0.000 0.442 377 I N 2.566 123.215 120.570 0.131 0.000 2.406 377 I HA 0.333 4.448 4.170 -0.092 0.000 0.290 377 I C -0.798 175.274 176.117 -0.075 0.000 0.999 377 I CA -0.575 60.678 61.300 -0.078 0.000 1.124 377 I CB 2.008 39.712 38.000 -0.494 0.000 1.289 377 I HN 0.712 nan 8.210 nan 0.000 0.441 378 W N 7.779 128.712 121.300 -0.612 0.000 2.308 378 W HA 0.283 4.887 4.660 -0.093 0.000 0.311 378 W C -1.153 175.128 176.519 -0.397 0.000 1.088 378 W CA -0.340 56.391 57.345 -1.024 0.000 1.309 378 W CB 1.199 29.699 29.460 -1.600 0.000 1.229 378 W HN 0.471 nan 8.180 nan 0.000 0.427 379 D N 9.144 128.977 120.400 -0.946 0.000 2.441 379 D HA 0.192 4.777 4.640 -0.092 0.000 0.231 379 D C -1.360 174.219 176.300 -1.201 0.000 1.073 379 D CA -2.461 51.086 54.000 -0.755 0.000 0.850 379 D CB 1.971 42.547 40.800 -0.373 0.000 1.062 379 D HN 0.189 nan 8.370 nan 0.000 0.524 380 P HA -0.060 nan 4.420 nan 0.000 0.230 380 P C 0.272 177.315 177.300 -0.427 0.000 1.158 380 P CA 0.583 63.102 63.100 -0.968 0.000 0.769 380 P CB 0.293 31.773 31.700 -0.366 0.000 0.807 381 N N -1.419 117.090 118.700 -0.318 0.000 2.241 381 N HA 0.091 4.776 4.740 -0.092 0.000 0.238 381 N C 1.405 176.857 175.510 -0.097 0.000 1.244 381 N CA -0.156 52.809 53.050 -0.141 0.000 0.880 381 N CB -0.986 37.447 38.487 -0.090 0.000 1.179 381 N HN -0.083 nan 8.380 nan 0.000 0.513 382 G N -0.767 107.942 108.800 -0.153 0.000 2.650 382 G HA2 -0.149 3.756 3.960 -0.092 0.000 0.214 382 G HA3 -0.149 3.756 3.960 -0.092 0.000 0.214 382 G C 0.741 175.650 174.900 0.014 0.000 1.136 382 G CA -0.185 44.855 45.100 -0.100 0.000 0.789 382 G HN 0.381 nan 8.290 nan 0.000 0.536 383 W N 1.887 123.129 121.300 -0.097 0.000 2.409 383 W HA -0.095 4.510 4.660 -0.092 0.000 0.299 383 W C 2.009 178.532 176.519 0.007 0.000 1.203 383 W CA 1.924 59.237 57.345 -0.053 0.000 1.298 383 W CB 0.131 29.541 29.460 -0.083 0.000 1.127 383 W HN 0.299 nan 8.180 nan 0.000 0.528 384 T N -2.758 111.893 114.554 0.162 0.000 2.975 384 T HA 0.134 4.429 4.350 -0.092 0.000 0.257 384 T C 0.123 174.851 174.700 0.047 0.000 1.003 384 T CA -0.059 62.111 62.100 0.116 0.000 0.932 384 T CB 0.456 69.425 68.868 0.169 0.000 1.087 384 T HN -0.243 nan 8.240 nan 0.000 0.512 385 E N 2.040 122.247 120.200 0.011 0.000 2.221 385 E HA 0.412 4.706 4.350 -0.092 0.000 0.268 385 E C 0.375 176.947 176.600 -0.047 0.000 0.933 385 E CA -0.400 55.990 56.400 -0.017 0.000 0.809 385 E CB 1.795 31.479 29.700 -0.028 0.000 1.190 385 E HN 0.320 nan 8.360 nan 0.000 0.406 386 T N -2.949 111.577 114.554 -0.047 0.000 3.069 386 T HA 0.050 4.345 4.350 -0.092 0.000 0.252 386 T C 0.268 174.915 174.700 -0.088 0.000 1.053 386 T CA -0.366 61.697 62.100 -0.062 0.000 0.964 386 T CB -0.412 68.434 68.868 -0.037 0.000 1.005 386 T HN 0.416 nan 8.240 nan 0.000 0.532 387 D N 1.760 122.107 120.400 -0.088 0.000 2.361 387 D HA 0.216 4.800 4.640 -0.092 0.000 0.239 387 D C 0.998 177.217 176.300 -0.135 0.000 1.200 387 D CA -0.209 53.732 54.000 -0.098 0.000 0.915 387 D CB 0.698 41.447 40.800 -0.085 0.000 1.170 387 D HN 0.169 nan 8.370 nan 0.000 0.444 388 S N -1.116 114.506 115.700 -0.130 0.000 2.572 388 S HA 0.181 4.596 4.470 -0.092 0.000 0.228 388 S C 0.070 174.634 174.600 -0.060 0.000 0.963 388 S CA -0.804 57.315 58.200 -0.135 0.000 0.939 388 S CB -0.358 62.757 63.200 -0.142 0.000 0.804 388 S HN 0.331 nan 8.310 nan 0.000 0.480 389 S N 2.437 118.078 115.700 -0.099 0.000 2.565 389 S HA 0.700 5.114 4.470 -0.092 0.000 0.274 389 S C -0.384 174.163 174.600 -0.088 0.000 1.309 389 S CA -0.637 57.467 58.200 -0.160 0.000 1.043 389 S CB 0.205 63.303 63.200 -0.170 0.000 0.939 389 S HN 0.614 nan 8.310 nan 0.000 0.504 390 F N -1.079 118.768 119.950 -0.172 0.000 2.685 390 F HA 0.688 5.160 4.527 -0.091 0.000 0.315 390 F C 0.597 176.303 175.800 -0.158 0.000 1.126 390 F CA -1.002 56.866 58.000 -0.221 0.000 0.950 390 F CB 0.950 39.819 39.000 -0.218 0.000 1.360 390 F HN 0.446 nan 8.300 nan 0.000 0.469 391 S N -0.670 115.079 115.700 0.082 0.000 2.524 391 S HA 0.559 4.974 4.470 -0.092 0.000 0.222 391 S C -0.095 174.633 174.600 0.214 0.000 1.040 391 S CA 0.313 58.550 58.200 0.061 0.000 0.915 391 S CB 0.211 63.449 63.200 0.062 0.000 0.831 391 S HN 0.535 nan 8.310 nan 0.000 0.492 395 Q N 3.567 123.548 119.800 0.301 0.000 2.333 395 Q HA 0.272 4.557 4.340 -0.092 0.000 0.268 395 Q C -1.205 174.938 176.000 0.238 0.000 1.007 395 Q CA -0.807 55.181 55.803 0.308 0.000 0.810 395 Q CB 1.538 30.527 28.738 0.419 0.000 1.264 395 Q HN 0.496 nan 8.270 nan 0.000 0.452 396 D N 4.231 124.774 120.400 0.237 0.000 2.382 396 D HA 0.116 4.700 4.640 -0.092 0.000 0.245 396 D C 0.638 177.130 176.300 0.322 0.000 1.120 396 D CA 0.048 54.182 54.000 0.223 0.000 0.890 396 D CB 1.205 42.122 40.800 0.196 0.000 1.201 396 D HN 0.527 nan 8.370 nan 0.000 0.433 397 I N 0.561 121.327 120.570 0.326 0.000 3.873 397 I HA 0.072 4.187 4.170 -0.092 0.000 0.284 397 I C 0.307 176.730 176.117 0.509 0.000 1.186 397 I CA 0.507 62.078 61.300 0.453 0.000 1.362 397 I CB 0.371 38.595 38.000 0.374 0.000 1.432 397 I HN 0.072 nan 8.210 nan 0.000 0.454 398 V N 1.391 121.526 119.914 0.368 0.000 2.733 398 V HA 0.659 4.724 4.120 -0.092 0.000 0.306 398 V C 0.028 176.212 176.094 0.150 0.000 1.084 398 V CA -1.210 61.248 62.300 0.263 0.000 0.905 398 V CB 1.846 33.851 31.823 0.304 0.000 1.010 398 V HN 0.252 nan 8.190 nan 0.000 0.424 399 A N 3.505 126.354 122.820 0.049 0.000 2.483 399 A HA 0.393 4.657 4.320 -0.092 0.000 0.238 399 A C 1.225 178.806 177.584 -0.006 0.000 1.070 399 A CA 0.099 52.138 52.037 0.003 0.000 0.770 399 A CB 0.037 19.002 19.000 -0.058 0.000 1.008 399 A HN 1.029 nan 8.150 nan 0.000 0.497 400 I N 1.432 121.993 120.570 -0.015 0.000 2.567 400 I HA -0.194 3.920 4.170 -0.092 0.000 0.257 400 I C 2.151 178.197 176.117 -0.119 0.000 1.184 400 I CA 1.938 63.215 61.300 -0.038 0.000 1.451 400 I CB 0.036 38.022 38.000 -0.023 0.000 1.089 400 I HN 0.847 nan 8.210 nan 0.000 0.441 401 T N -2.791 111.683 114.554 -0.133 0.000 3.148 401 T HA 0.080 4.375 4.350 -0.092 0.000 0.253 401 T C 0.481 174.990 174.700 -0.320 0.000 1.134 401 T CA -0.072 61.904 62.100 -0.207 0.000 1.051 401 T CB -0.294 68.488 68.868 -0.142 0.000 0.959 401 T HN 0.209 nan 8.240 nan 0.000 0.525 402 D N 0.071 120.306 120.400 -0.275 0.000 2.457 402 D HA 0.277 4.862 4.640 -0.092 0.000 0.240 402 D C -0.858 175.307 176.300 -0.226 0.000 1.041 402 D CA -0.691 53.139 54.000 -0.285 0.000 0.861 402 D CB 1.505 42.254 40.800 -0.085 0.000 1.394 402 D HN 0.353 nan 8.370 nan 0.000 0.473 403 W N 1.359 122.711 121.300 0.087 0.000 2.190 403 W HA 0.165 4.808 4.660 -0.030 0.000 0.330 403 W C 1.429 178.033 176.519 0.143 0.000 1.299 403 W CA -0.284 57.124 57.345 0.104 0.000 1.215 403 W CB 0.734 30.246 29.460 0.086 0.000 1.147 403 W HN 0.298 nan 8.180 nan 0.000 0.563 404 S N 1.806 117.777 115.700 0.453 0.000 3.831 404 S HA 0.982 5.397 4.470 -0.092 0.000 0.222 404 S C 0.222 175.031 174.600 0.347 0.000 1.036 404 S CA -0.128 58.291 58.200 0.366 0.000 1.519 404 S CB 1.263 64.697 63.200 0.390 0.000 1.039 404 S HN 0.957 nan 8.310 nan 0.000 0.690 405 G N -0.864 108.146 108.800 0.349 0.000 2.404 405 G HA2 0.336 4.241 3.960 -0.092 0.000 0.253 405 G HA3 0.336 4.241 3.960 -0.092 0.000 0.253 405 G C -1.726 173.456 174.900 0.471 0.000 1.253 405 G CA -0.828 44.492 45.100 0.367 0.000 0.917 405 G HN 0.540 nan 8.290 nan 0.000 0.480 406 Y N 1.389 121.857 120.300 0.279 0.000 2.652 406 Y HA 0.443 4.939 4.550 -0.091 0.000 0.344 406 Y C 1.376 177.370 175.900 0.157 0.000 1.254 406 Y CA 0.080 58.354 58.100 0.289 0.000 1.480 406 Y CB 0.803 39.534 38.460 0.452 0.000 1.345 406 Y HN 0.869 nan 8.280 nan 0.000 0.617 407 S N -0.031 115.646 115.700 -0.037 0.000 2.579 407 S HA 0.948 5.362 4.470 -0.092 0.000 0.272 407 S C -0.513 173.556 174.600 -0.886 0.000 1.141 407 S CA -0.393 57.473 58.200 -0.556 0.000 0.843 407 S CB 2.188 65.352 63.200 -0.059 0.000 1.122 407 S HN 1.026 nan 8.310 nan 0.000 0.468 408 G N 0.416 108.264 108.800 -1.587 0.000 2.677 408 G HA2 0.617 4.522 3.960 -0.092 0.000 0.291 408 G HA3 0.617 4.522 3.960 -0.092 0.000 0.291 408 G C -0.804 173.580 174.900 -0.859 0.000 1.435 408 G CA -0.363 44.186 45.100 -0.918 0.000 0.826 408 G HN 1.360 nan 8.290 nan 0.000 0.491 409 S N -0.806 114.687 115.700 -0.345 0.000 2.601 409 S HA 0.832 5.247 4.470 -0.092 0.000 0.271 409 S C -0.434 174.401 174.600 0.391 0.000 1.305 409 S CA -0.449 57.662 58.200 -0.149 0.000 1.022 409 S CB 0.894 64.041 63.200 -0.089 0.000 0.940 409 S HN 1.503 nan 8.310 nan 0.000 0.525 410 F N -0.219 119.898 119.950 0.279 0.000 2.626 410 F HA 0.820 5.291 4.527 -0.093 0.000 0.311 410 F C -0.377 175.580 175.800 0.261 0.000 1.088 410 F CA -1.232 56.962 58.000 0.324 0.000 0.949 410 F CB 0.597 39.821 39.000 0.374 0.000 1.322 410 F HN 0.587 nan 8.300 nan 0.000 0.461 411 V N -0.056 120.052 119.914 0.324 0.000 5.546 411 V HA 0.728 4.793 4.120 -0.092 0.000 0.279 411 V C 0.523 176.717 176.094 0.167 0.000 1.521 411 V CA 0.104 62.472 62.300 0.114 0.000 0.732 411 V CB 0.450 32.365 31.823 0.153 0.000 1.397 411 V HN 1.791 nan 8.190 nan 0.000 0.420 412 L N -1.728 119.533 121.223 0.064 0.000 2.057 412 L HA -0.202 4.083 4.340 -0.092 0.000 0.489 412 L C 1.549 178.437 176.870 0.030 0.000 0.713 412 L CA 3.149 58.016 54.840 0.046 0.000 3.232 412 L CB -1.926 40.161 42.059 0.047 0.000 0.661 412 L HN 1.243 nan 8.230 nan 0.000 0.772 413 T N -2.542 112.026 114.554 0.023 0.000 3.035 413 T HA 0.486 4.781 4.350 -0.092 0.000 0.259 413 T C 1.838 176.542 174.700 0.007 0.000 1.078 413 T CA 1.264 63.370 62.100 0.010 0.000 1.132 413 T CB 0.272 69.136 68.868 -0.007 0.000 0.900 413 T HN 1.964 nan 8.240 nan 0.000 0.480 414 G N 1.381 110.187 108.800 0.010 0.000 2.179 414 G HA2 -0.225 3.680 3.960 -0.092 0.000 0.260 414 G HA3 -0.225 3.680 3.960 -0.092 0.000 0.260 414 G C 0.063 174.962 174.900 -0.001 0.000 0.977 414 G CA 0.333 45.437 45.100 0.007 0.000 0.641 414 G HN 0.639 nan 8.290 nan 0.000 0.533 415 L N 0.647 121.866 121.223 -0.008 0.000 2.475 415 L HA 0.444 4.729 4.340 -0.092 0.000 0.250 415 L C 1.376 178.239 176.870 -0.012 0.000 1.224 415 L CA 0.213 55.043 54.840 -0.017 0.000 0.821 415 L CB 0.287 42.328 42.059 -0.031 0.000 1.141 415 L HN 0.276 nan 8.230 nan 0.000 0.494 416 D N -1.400 118.991 120.400 -0.016 0.000 2.424 416 D HA 0.136 4.721 4.640 -0.092 0.000 0.220 416 D C -0.238 176.053 176.300 -0.014 0.000 1.150 416 D CA -0.329 53.664 54.000 -0.011 0.000 0.831 416 D CB -0.155 40.639 40.800 -0.010 0.000 0.981 416 D HN 0.467 nan 8.370 nan 0.000 0.500 417 c N -2.277 116.310 118.600 -0.021 0.000 3.236 417 c HA 0.794 5.309 4.570 -0.092 0.000 0.312 417 c C -0.260 173.811 174.090 -0.033 0.000 1.374 417 c CA -1.351 54.962 56.329 -0.026 0.000 1.455 417 c CB 0.688 43.178 42.510 -0.034 0.000 1.834 417 c HN 0.179 nan 8.230 nan 0.000 0.460 418 M N 2.537 122.115 119.600 -0.036 0.000 2.120 418 M HA 0.404 4.829 4.480 -0.092 0.000 0.354 418 M C 0.192 176.435 176.300 -0.095 0.000 1.287 418 M CA -0.181 55.096 55.300 -0.038 0.000 1.103 418 M CB 0.143 32.736 32.600 -0.011 0.000 1.623 418 M HN 0.853 nan 8.290 nan 0.000 0.471 419 R N 7.597 128.033 120.500 -0.108 0.000 2.221 419 R HA 0.542 4.827 4.340 -0.092 0.000 0.327 419 R C -2.670 173.471 176.300 -0.266 0.000 1.033 419 R CA -1.488 54.502 56.100 -0.184 0.000 0.887 419 R CB 0.674 30.875 30.300 -0.165 0.000 1.057 419 R HN 0.415 nan 8.270 nan 0.000 0.455 420 P HA 0.211 nan 4.420 nan 0.000 0.285 420 P C -0.851 176.242 177.300 -0.345 0.000 1.259 420 P CA -0.424 62.298 63.100 -0.630 0.000 0.794 420 P CB 1.270 32.178 31.700 -1.320 0.000 0.940 421 c N 2.923 121.305 118.600 -0.363 0.000 3.154 421 c HA 0.843 5.358 4.570 -0.092 0.000 0.312 421 c C -0.404 173.496 174.090 -0.316 0.000 1.349 421 c CA -0.376 55.652 56.329 -0.502 0.000 1.518 421 c CB 1.285 42.857 42.510 -1.564 0.000 1.934 421 c HN 0.714 nan 8.230 nan 0.000 0.462 422 F N -0.514 119.236 119.950 -0.334 0.000 2.662 422 F HA 0.869 5.340 4.527 -0.094 0.000 0.312 422 F C -1.250 174.676 175.800 0.210 0.000 1.113 422 F CA -1.275 56.521 58.000 -0.340 0.000 0.951 422 F CB 0.863 39.233 39.000 -1.050 0.000 1.344 422 F HN 0.834 nan 8.300 nan 0.000 0.462 423 W N 1.197 122.685 121.300 0.314 0.000 2.719 423 W HA 0.867 5.468 4.660 -0.097 0.000 0.352 423 W C -2.209 174.461 176.519 0.252 0.000 1.085 423 W CA -1.586 55.910 57.345 0.250 0.000 1.187 423 W CB 1.023 30.631 29.460 0.246 0.000 1.417 423 W HN 0.527 nan 8.180 nan 0.000 0.557 424 V N 1.361 121.558 119.914 0.472 0.000 2.638 424 V HA 0.222 4.287 4.120 -0.092 0.000 0.306 424 V C -0.313 176.048 176.094 0.444 0.000 1.052 424 V CA -0.859 61.593 62.300 0.253 0.000 0.885 424 V CB 1.691 33.454 31.823 -0.100 0.000 0.999 424 V HN 0.645 nan 8.190 nan 0.000 0.424 425 E N 4.355 124.860 120.200 0.508 0.000 2.227 425 E HA 0.526 4.821 4.350 -0.092 0.000 0.282 425 E C -1.399 175.376 176.600 0.292 0.000 1.015 425 E CA -0.596 56.050 56.400 0.410 0.000 0.823 425 E CB 1.186 31.183 29.700 0.495 0.000 1.081 425 E HN 0.651 nan 8.360 nan 0.000 0.396 426 L N 6.655 128.020 121.223 0.238 0.000 2.301 426 L HA 0.415 4.700 4.340 -0.092 0.000 0.278 426 L C -0.234 176.763 176.870 0.212 0.000 1.022 426 L CA -0.577 54.409 54.840 0.243 0.000 0.854 426 L CB 0.695 42.894 42.059 0.233 0.000 1.226 426 L HN 0.523 nan 8.230 nan 0.000 0.429 427 I N 4.077 124.766 120.570 0.198 0.000 2.371 427 I HA 0.300 4.414 4.170 -0.092 0.000 0.290 427 I C 0.183 176.322 176.117 0.036 0.000 1.028 427 I CA -0.276 61.085 61.300 0.100 0.000 1.345 427 I CB 0.505 38.526 38.000 0.035 0.000 1.407 427 I HN 0.509 nan 8.210 nan 0.000 0.501 428 R N 4.216 124.749 120.500 0.054 0.000 2.803 428 R HA 0.819 5.104 4.340 -0.092 0.000 0.276 428 R C 0.219 176.421 176.300 -0.164 0.000 0.978 428 R CA -0.509 55.574 56.100 -0.028 0.000 0.939 428 R CB 1.543 31.941 30.300 0.164 0.000 1.179 428 R HN 0.884 nan 8.270 nan 0.000 0.472 429 G N 1.037 109.571 108.800 -0.443 0.000 2.445 429 G HA2 -0.195 3.709 3.960 -0.092 0.000 0.212 429 G HA3 -0.195 3.709 3.960 -0.092 0.000 0.212 429 G C -1.048 173.574 174.900 -0.464 0.000 1.217 429 G CA -0.753 43.941 45.100 -0.676 0.000 1.002 429 G HN 0.398 nan 8.290 nan 0.000 0.574 430 Q N 1.386 120.961 119.800 -0.376 0.000 2.392 430 Q HA 0.269 4.554 4.340 -0.092 0.000 0.262 430 Q C -1.189 174.675 176.000 -0.228 0.000 1.003 430 Q CA -0.253 55.393 55.803 -0.261 0.000 0.888 430 Q CB 1.315 29.942 28.738 -0.184 0.000 1.260 430 Q HN 0.442 nan 8.270 nan 0.000 0.435 431 P HA 0.019 nan 4.420 nan 0.000 0.239 431 P C 0.523 177.696 177.300 -0.211 0.000 1.188 431 P CA 0.536 63.530 63.100 -0.178 0.000 0.794 431 P CB 0.528 32.155 31.700 -0.122 0.000 0.937 432 K N 0.355 120.559 120.400 -0.327 0.000 2.288 432 K HA 0.049 4.314 4.320 -0.092 0.000 0.201 432 K C 0.942 177.405 176.600 -0.228 0.000 1.048 432 K CA 0.835 56.916 56.287 -0.342 0.000 0.956 432 K CB 0.202 32.198 32.500 -0.840 0.000 0.746 432 K HN 0.436 nan 8.250 nan 0.000 0.461 436 T N -2.725 111.572 114.554 -0.430 0.000 2.887 436 T HA 0.533 4.828 4.350 -0.092 0.000 0.292 436 T C 1.215 175.645 174.700 -0.451 0.000 1.087 436 T CA -1.054 60.688 62.100 -0.597 0.000 1.009 436 T CB 1.201 69.250 68.868 -1.365 0.000 1.203 436 T HN 0.248 nan 8.240 nan 0.000 0.518 437 I N -2.019 118.362 120.570 -0.314 0.000 2.928 437 I HA 0.308 4.423 4.170 -0.092 0.000 0.266 437 I C 0.583 176.679 176.117 -0.035 0.000 1.234 437 I CA -0.565 60.675 61.300 -0.100 0.000 1.483 437 I CB -0.166 37.859 38.000 0.043 0.000 1.097 437 I HN 0.593 nan 8.210 nan 0.000 0.455 438 W N 1.227 122.493 121.300 -0.057 0.000 2.762 438 W HA 0.706 5.334 4.660 -0.054 0.000 0.355 438 W C -1.110 175.363 176.519 -0.076 0.000 1.124 438 W CA -0.966 56.349 57.345 -0.049 0.000 1.141 438 W CB 0.390 29.830 29.460 -0.033 0.000 1.432 438 W HN -0.313 nan 8.180 nan 0.000 0.586 439 T N 1.580 116.350 114.554 0.360 0.000 2.879 439 T HA 0.425 4.720 4.350 -0.092 0.000 0.290 439 T C -1.050 173.864 174.700 0.356 0.000 0.993 439 T CA -0.312 61.939 62.100 0.251 0.000 0.975 439 T CB 1.936 70.836 68.868 0.054 0.000 0.981 439 T HN 0.496 nan 8.240 nan 0.000 0.439 440 S N 1.011 116.946 115.700 0.391 0.000 2.651 440 S HA 0.884 5.298 4.470 -0.092 0.000 0.279 440 S C -0.675 174.013 174.600 0.146 0.000 1.148 440 S CA -0.568 57.747 58.200 0.193 0.000 0.837 440 S CB 1.693 64.916 63.200 0.038 0.000 1.138 440 S HN 1.017 nan 8.310 nan 0.000 0.478 441 G N 1.012 109.857 108.800 0.075 0.000 2.481 441 G HA2 0.613 4.518 3.960 -0.092 0.000 0.315 441 G HA3 0.613 4.518 3.960 -0.092 0.000 0.315 441 G C -0.436 174.494 174.900 0.049 0.000 1.231 441 G CA -0.313 44.839 45.100 0.087 0.000 0.968 441 G HN 0.970 nan 8.290 nan 0.000 0.482 442 S N -0.590 115.159 115.700 0.082 0.000 2.768 442 S HA 0.865 5.280 4.470 -0.092 0.000 0.300 442 S C 0.209 174.857 174.600 0.080 0.000 1.122 442 S CA 0.073 58.301 58.200 0.047 0.000 0.995 442 S CB 1.655 64.893 63.200 0.064 0.000 1.195 442 S HN 1.674 nan 8.310 nan 0.000 0.547 443 S N -0.282 115.452 115.700 0.056 0.000 2.595 443 S HA 0.789 5.204 4.470 -0.092 0.000 0.281 443 S C -0.632 174.020 174.600 0.086 0.000 1.117 443 S CA -0.987 57.273 58.200 0.100 0.000 0.873 443 S CB 0.844 64.078 63.200 0.056 0.000 1.108 443 S HN 1.291 nan 8.310 nan 0.000 0.477 444 I N -0.661 119.989 120.570 0.134 0.000 2.934 444 I HA 0.917 5.031 4.170 -0.092 0.000 0.306 444 I C -0.682 175.471 176.117 0.060 0.000 1.110 444 I CA -0.930 60.393 61.300 0.039 0.000 1.019 444 I CB 2.251 40.312 38.000 0.102 0.000 1.227 444 I HN 0.911 nan 8.210 nan 0.000 0.434 445 S N 2.136 117.733 115.700 -0.172 0.000 2.579 445 S HA 0.830 5.245 4.470 -0.092 0.000 0.272 445 S C -1.358 172.932 174.600 -0.516 0.000 1.141 445 S CA -0.618 57.548 58.200 -0.056 0.000 0.843 445 S CB 1.889 65.277 63.200 0.313 0.000 1.122 445 S HN 0.585 nan 8.310 nan 0.000 0.468 446 F N -0.429 119.276 119.950 -0.409 0.000 2.613 446 F HA 0.704 5.175 4.527 -0.094 0.000 0.310 446 F C -0.257 175.408 175.800 -0.225 0.000 1.085 446 F CA -0.805 56.990 58.000 -0.341 0.000 0.945 446 F CB 1.942 40.614 39.000 -0.546 0.000 1.298 446 F HN 0.826 nan 8.300 nan 0.000 0.455 447 c N 1.027 119.685 118.600 0.097 0.000 2.493 447 c HA 0.795 5.310 4.570 -0.092 0.000 0.326 447 c C 0.561 174.657 174.090 0.009 0.000 1.200 447 c CA -0.956 55.360 56.329 -0.021 0.000 1.739 447 c CB 1.378 43.741 42.510 -0.244 0.000 2.300 447 c HN 1.010 nan 8.230 nan 0.000 0.500 448 G N 1.372 110.006 108.800 -0.277 0.000 2.370 448 G HA2 0.534 4.439 3.960 -0.092 0.000 0.272 448 G HA3 0.534 4.439 3.960 -0.092 0.000 0.272 448 G C -0.434 174.131 174.900 -0.558 0.000 1.208 448 G CA 0.010 44.546 45.100 -0.940 0.000 0.856 448 G HN 1.139 nan 8.290 nan 0.000 0.500 449 V N 0.126 119.727 119.914 -0.521 0.000 2.962 449 V HA 0.591 4.656 4.120 -0.092 0.000 0.313 449 V C -0.266 175.639 176.094 -0.314 0.000 1.099 449 V CA -1.554 60.555 62.300 -0.319 0.000 0.971 449 V CB 2.336 34.047 31.823 -0.187 0.000 1.028 449 V HN 0.473 nan 8.190 nan 0.000 0.430 450 N N 2.162 120.726 118.700 -0.226 0.000 3.324 450 N HA 0.486 5.171 4.740 -0.092 0.000 0.302 450 N C -0.320 175.115 175.510 -0.125 0.000 1.360 450 N CA 0.446 53.385 53.050 -0.186 0.000 1.190 450 N CB -0.100 38.290 38.487 -0.162 0.000 1.462 450 N HN 1.123 nan 8.380 nan 0.000 0.532 451 S N -1.320 114.313 115.700 -0.112 0.000 2.688 451 S HA 0.434 4.849 4.470 -0.092 0.000 0.275 451 S C -1.179 173.392 174.600 -0.048 0.000 1.175 451 S CA -1.062 57.098 58.200 -0.066 0.000 0.818 451 S CB 1.091 64.260 63.200 -0.053 0.000 1.157 451 S HN -0.003 nan 8.310 nan 0.000 0.482 452 D N 2.092 122.481 120.400 -0.018 0.000 2.424 452 D HA 0.515 5.100 4.640 -0.092 0.000 0.244 452 D C 0.467 176.787 176.300 0.033 0.000 1.134 452 D CA 0.628 54.633 54.000 0.008 0.000 0.881 452 D CB 1.071 41.880 40.800 0.015 0.000 1.191 452 D HN 0.761 nan 8.370 nan 0.000 0.445 453 T N -2.171 112.421 114.554 0.064 0.000 2.804 453 T HA 0.718 5.013 4.350 -0.092 0.000 0.290 453 T C -0.649 174.147 174.700 0.160 0.000 1.099 453 T CA -0.925 61.249 62.100 0.123 0.000 1.011 453 T CB 1.665 70.615 68.868 0.137 0.000 1.291 453 T HN 0.188 nan 8.240 nan 0.000 0.523 454 V N -0.535 119.526 119.914 0.244 0.000 3.012 454 V HA 0.782 4.847 4.120 -0.092 0.000 0.307 454 V C 0.087 176.412 176.094 0.386 0.000 1.166 454 V CA -0.163 62.285 62.300 0.247 0.000 0.974 454 V CB 1.908 33.825 31.823 0.156 0.000 1.040 454 V HN 1.453 nan 8.190 nan 0.000 0.428 455 G N 3.048 112.042 108.800 0.323 0.000 2.420 455 G HA2 0.562 4.467 3.960 -0.092 0.000 0.284 455 G HA3 0.562 4.467 3.960 -0.092 0.000 0.284 455 G C -1.377 173.740 174.900 0.361 0.000 1.177 455 G CA 0.005 45.332 45.100 0.378 0.000 0.841 455 G HN 0.858 nan 8.290 nan 0.000 0.527 456 W N -0.030 121.293 121.300 0.039 0.000 2.955 456 W HA 0.645 5.254 4.660 -0.086 0.000 0.428 456 W C -0.870 175.504 176.519 -0.243 0.000 1.041 456 W CA -0.936 56.211 57.345 -0.331 0.000 1.220 456 W CB 1.217 30.108 29.460 -0.949 0.000 1.459 456 W HN 0.626 nan 8.180 nan 0.000 0.618 457 S N 1.484 116.783 115.700 -0.669 0.000 2.605 457 S HA 0.552 4.967 4.470 -0.092 0.000 0.308 457 S C -1.550 172.681 174.600 -0.614 0.000 1.113 457 S CA -0.434 57.511 58.200 -0.423 0.000 1.049 457 S CB 0.315 63.287 63.200 -0.380 0.000 1.001 457 S HN 0.310 nan 8.310 nan 0.000 0.480 458 W N 6.843 128.151 121.300 0.012 0.000 2.317 458 W HA 0.293 4.896 4.660 -0.095 0.000 0.290 458 W C -2.628 173.928 176.519 0.062 0.000 0.937 458 W CA -1.627 55.736 57.345 0.030 0.000 1.790 458 W CB 0.958 30.538 29.460 0.199 0.000 1.847 458 W HN 0.530 nan 8.180 nan 0.000 0.411 459 P HA 0.108 nan 4.420 nan 0.000 0.293 459 P C 0.633 178.025 177.300 0.153 0.000 1.304 459 P CA 0.013 63.200 63.100 0.145 0.000 0.767 459 P CB 1.747 33.477 31.700 0.050 0.000 1.247 460 D N -0.627 119.873 120.400 0.165 0.000 2.084 460 D HA -0.085 4.500 4.640 -0.092 0.000 0.194 460 D C 1.426 177.810 176.300 0.141 0.000 0.990 460 D CA 2.731 56.831 54.000 0.167 0.000 0.826 460 D CB -0.750 40.170 40.800 0.201 0.000 0.971 460 D HN 0.675 nan 8.370 nan 0.000 0.453 461 G N -0.770 108.107 108.800 0.127 0.000 2.176 461 G HA2 -0.189 3.716 3.960 -0.092 0.000 0.253 461 G HA3 -0.189 3.716 3.960 -0.092 0.000 0.253 461 G C 0.414 175.394 174.900 0.134 0.000 0.979 461 G CA 0.557 45.720 45.100 0.105 0.000 0.641 461 G HN 0.767 nan 8.290 nan 0.000 0.530 462 A N -0.068 122.860 122.820 0.181 0.000 2.351 462 A HA 0.661 4.926 4.320 -0.092 0.000 0.257 462 A C 0.240 177.960 177.584 0.226 0.000 1.087 462 A CA 0.154 52.339 52.037 0.247 0.000 0.798 462 A CB 0.370 19.574 19.000 0.339 0.000 1.033 462 A HN 0.474 nan 8.150 nan 0.000 0.488 463 E N 0.984 121.345 120.200 0.269 0.000 2.073 463 E HA 0.436 4.731 4.350 -0.092 0.000 0.269 463 E C -1.311 175.436 176.600 0.245 0.000 0.917 463 E CA -0.297 56.229 56.400 0.209 0.000 0.757 463 E CB 1.062 30.864 29.700 0.171 0.000 1.111 463 E HN 0.423 nan 8.360 nan 0.000 0.410 464 L N 4.151 125.448 121.223 0.123 0.000 2.344 464 L HA 0.476 4.760 4.340 -0.092 0.000 0.272 464 L C -1.647 175.237 176.870 0.023 0.000 1.035 464 L CA -1.747 53.099 54.840 0.011 0.000 0.807 464 L CB 0.105 42.080 42.059 -0.140 0.000 1.237 464 L HN 0.471 nan 8.230 nan 0.000 0.442 465 P HA 0.362 nan 4.420 nan 0.000 0.277 465 P C -0.565 176.865 177.300 0.217 0.000 1.271 465 P CA -0.399 62.683 63.100 -0.030 0.000 0.795 465 P CB 0.646 32.324 31.700 -0.037 0.000 1.101 466 F N -0.741 119.329 119.950 0.200 0.000 2.192 466 F HA 0.177 4.658 4.527 -0.077 0.000 0.269 466 F C 2.315 178.190 175.800 0.125 0.000 0.946 466 F CA -0.919 57.189 58.000 0.179 0.000 1.139 466 F CB -1.389 37.749 39.000 0.230 0.000 1.877 466 F HN 0.195 nan 8.300 nan 0.000 0.571 467 S N -0.622 115.278 115.700 0.333 0.000 2.406 467 S HA 0.206 4.620 4.470 -0.092 0.000 0.224 467 S C 0.801 175.502 174.600 0.167 0.000 1.030 467 S CA 0.561 58.870 58.200 0.181 0.000 0.958 467 S CB 0.038 63.304 63.200 0.109 0.000 0.811 467 S HN 0.233 nan 8.310 nan 0.000 0.489 468 I N 0.000 120.700 120.570 0.217 0.000 2.984 468 I HA 0.000 4.115 4.170 -0.092 0.000 0.288 468 I CA 0.000 61.413 61.300 0.188 0.000 1.566 468 I CB 0.000 38.087 38.000 0.145 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494