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 2as8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNAcSINGNA PAEIDLRQMR TVTPIRMQGG cGSCWAFSGV AATESAYLAY DATA SEQUENCE RQQSLDLAEQ ELVDcASQHG cHGDTIPRGI EYIQHNGVVQ ESYYRYVARE DATA SEQUENCE QScRRPNAQR FGISNYcQIY PPNANKIREA LAQTHSAIAV IIGIKDLDAF DATA SEQUENCE RHYDGRTIIQ RDNGYQPNYH AVNIVGYSNA QGVDYWIVRN SWDTNWGDNG DATA SEQUENCE YGYFAANIDL MMIEEYPYVV IL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.616 174.700 -0.140 0.000 1.109 1 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 1 T CB 0.000 68.912 68.868 0.074 0.000 0.612 2 N N 1.575 120.144 118.700 -0.219 0.000 2.530 2 N HA 0.616 5.358 4.740 0.003 0.000 0.277 2 N C 0.178 175.621 175.510 -0.111 0.000 1.168 2 N CA -0.456 52.507 53.050 -0.146 0.000 0.979 2 N CB 1.046 39.447 38.487 -0.143 0.000 1.141 2 N HN 0.900 nan 8.380 nan 0.000 0.459 3 A N 0.940 123.732 122.820 -0.047 0.000 2.388 3 A HA 0.274 4.596 4.320 0.003 0.000 0.257 3 A C 0.294 177.876 177.584 -0.004 0.000 1.095 3 A CA -0.475 51.571 52.037 0.015 0.000 0.791 3 A CB 0.032 19.088 19.000 0.094 0.000 1.029 3 A HN 0.757 nan 8.150 nan 0.000 0.489 4 c N 1.838 120.443 118.600 0.008 0.000 2.652 4 c HA 0.480 5.052 4.570 0.003 0.000 0.412 4 c C 1.318 175.412 174.090 0.008 0.000 1.294 4 c CA 0.224 56.555 56.329 0.003 0.000 2.127 4 c CB 0.040 42.557 42.510 0.013 0.000 2.691 4 c HN 0.937 nan 8.230 nan 0.000 0.615 5 S N 2.734 118.436 115.700 0.003 0.000 2.252 5 S HA 0.532 5.003 4.470 0.003 0.000 0.187 5 S C -0.771 173.834 174.600 0.007 0.000 1.587 5 S CA -0.527 57.676 58.200 0.005 0.000 1.215 5 S CB -0.029 63.172 63.200 0.003 0.000 1.085 5 S HN 0.753 nan 8.310 nan 0.000 0.466 6 I N 0.832 121.409 120.570 0.013 0.000 2.441 6 I HA 0.631 4.803 4.170 0.003 0.000 0.295 6 I C -0.980 175.148 176.117 0.018 0.000 0.994 6 I CA -0.894 60.417 61.300 0.018 0.000 1.144 6 I CB 1.564 39.581 38.000 0.028 0.000 1.314 6 I HN 0.470 nan 8.210 nan 0.000 0.445 7 N N 4.444 123.155 118.700 0.017 0.000 2.424 7 N HA 0.703 5.444 4.740 0.003 0.000 0.271 7 N C -0.550 174.973 175.510 0.022 0.000 0.985 7 N CA -0.664 52.396 53.050 0.016 0.000 0.921 7 N CB 1.857 40.351 38.487 0.012 0.000 1.149 7 N HN 0.909 nan 8.380 nan 0.000 0.492 8 G N 1.011 109.828 108.800 0.028 0.000 2.672 8 G HA2 0.328 4.289 3.960 0.003 0.000 0.292 8 G HA3 0.328 4.289 3.960 0.003 0.000 0.292 8 G C -1.370 173.554 174.900 0.039 0.000 1.375 8 G CA -0.625 44.497 45.100 0.036 0.000 0.890 8 G HN 0.440 nan 8.290 nan 0.000 0.476 9 N N 0.401 119.130 118.700 0.048 0.000 2.476 9 N HA 0.523 5.264 4.740 0.003 0.000 0.257 9 N C -0.321 175.240 175.510 0.084 0.000 0.970 9 N CA -0.279 52.801 53.050 0.052 0.000 0.938 9 N CB 2.024 40.535 38.487 0.041 0.000 1.144 9 N HN 0.715 nan 8.380 nan 0.000 0.500 10 A N 3.632 126.508 122.820 0.092 0.000 2.269 10 A HA 0.534 4.855 4.320 0.003 0.000 0.302 10 A C -1.713 175.969 177.584 0.164 0.000 1.266 10 A CA -0.896 51.239 52.037 0.163 0.000 0.894 10 A CB 0.013 19.077 19.000 0.106 0.000 1.147 10 A HN 0.419 nan 8.150 nan 0.000 0.537 11 P HA 0.405 nan 4.420 nan 0.000 0.289 11 P C 1.041 178.458 177.300 0.195 0.000 1.299 11 P CA 0.112 63.291 63.100 0.132 0.000 0.766 11 P CB 0.638 32.381 31.700 0.071 0.000 1.226 12 A N -0.730 122.153 122.820 0.104 0.000 1.972 12 A HA -0.070 4.252 4.320 0.003 0.000 0.219 12 A C 0.858 178.506 177.584 0.106 0.000 1.169 12 A CA 1.750 53.851 52.037 0.106 0.000 0.635 12 A CB -0.820 18.195 19.000 0.026 0.000 0.810 12 A HN 0.755 nan 8.150 nan 0.000 0.446 13 E N -1.914 118.239 120.200 -0.078 0.000 2.366 13 E HA 0.691 5.043 4.350 0.003 0.000 0.278 13 E C -1.282 174.996 176.600 -0.536 0.000 0.923 13 E CA -0.626 55.537 56.400 -0.395 0.000 0.761 13 E CB 1.084 30.636 29.700 -0.247 0.000 1.231 13 E HN 0.124 nan 8.360 nan 0.000 0.443 14 I N 2.205 122.246 120.570 -0.882 0.000 2.569 14 I HA 0.384 4.555 4.170 0.003 0.000 0.290 14 I C -1.455 174.447 176.117 -0.358 0.000 1.088 14 I CA -0.874 60.116 61.300 -0.516 0.000 1.047 14 I CB 2.258 40.002 38.000 -0.425 0.000 1.237 14 I HN 0.574 nan 8.210 nan 0.000 0.421 15 D N 6.079 126.353 120.400 -0.211 0.000 2.473 15 D HA 0.258 4.899 4.640 0.003 0.000 0.253 15 D C 0.258 176.494 176.300 -0.108 0.000 1.233 15 D CA -0.443 53.483 54.000 -0.123 0.000 0.908 15 D CB 1.852 42.593 40.800 -0.098 0.000 1.170 15 D HN 0.213 nan 8.370 nan 0.000 0.558 16 L N 3.631 124.815 121.223 -0.064 0.000 2.362 16 L HA 0.065 4.407 4.340 0.003 0.000 0.219 16 L C 2.246 179.085 176.870 -0.053 0.000 1.134 16 L CA 1.110 55.920 54.840 -0.050 0.000 0.807 16 L CB -0.491 41.581 42.059 0.020 0.000 0.927 16 L HN 0.386 nan 8.230 nan 0.000 0.447 17 R N -1.325 119.122 120.500 -0.088 0.000 2.075 17 R HA -0.128 4.214 4.340 0.003 0.000 0.232 17 R C 2.110 178.368 176.300 -0.070 0.000 1.126 17 R CA 0.815 56.856 56.100 -0.100 0.000 0.963 17 R CB -0.233 29.941 30.300 -0.210 0.000 0.858 17 R HN 0.345 nan 8.270 nan 0.000 0.435 18 Q N 0.378 120.130 119.800 -0.080 0.000 2.119 18 Q HA -0.025 4.317 4.340 0.003 0.000 0.201 18 Q C 2.018 177.973 176.000 -0.075 0.000 0.972 18 Q CA 1.414 57.175 55.803 -0.071 0.000 0.847 18 Q CB -0.036 28.655 28.738 -0.077 0.000 0.903 18 Q HN 0.416 nan 8.270 nan 0.000 0.433 19 M N -0.288 119.251 119.600 -0.102 0.000 2.557 19 M HA -0.022 4.459 4.480 0.003 0.000 0.259 19 M C -0.094 176.165 176.300 -0.069 0.000 1.086 19 M CA 0.451 55.680 55.300 -0.118 0.000 1.096 19 M CB 0.107 32.579 32.600 -0.212 0.000 1.424 19 M HN 0.032 nan 8.290 nan 0.000 0.488 20 R N -0.199 120.276 120.500 -0.041 0.000 3.656 20 R HA -0.116 4.226 4.340 0.003 0.000 0.297 20 R C 0.380 176.684 176.300 0.007 0.000 1.166 20 R CA 1.084 57.178 56.100 -0.011 0.000 0.799 20 R CB -2.783 27.512 30.300 -0.008 0.000 1.285 20 R HN 0.538 nan 8.270 nan 0.000 0.477 21 T N -3.432 111.128 114.554 0.010 0.000 3.215 21 T HA 0.435 4.787 4.350 0.003 0.000 0.271 21 T C 0.470 175.210 174.700 0.067 0.000 1.012 21 T CA 0.190 62.313 62.100 0.039 0.000 0.899 21 T CB 0.400 69.291 68.868 0.038 0.000 1.089 21 T HN 0.207 nan 8.240 nan 0.000 0.552 22 V N -0.651 119.305 119.914 0.070 0.000 2.735 22 V HA 0.833 4.954 4.120 0.003 0.000 0.310 22 V C 0.226 176.377 176.094 0.095 0.000 1.061 22 V CA -0.894 61.467 62.300 0.102 0.000 0.913 22 V CB 1.142 33.059 31.823 0.158 0.000 1.005 22 V HN 0.428 nan 8.190 nan 0.000 0.428 23 T N 1.942 116.546 114.554 0.084 0.000 2.754 23 T HA 0.539 4.891 4.350 0.003 0.000 0.286 23 T C -2.321 172.433 174.700 0.089 0.000 0.997 23 T CA -1.158 60.980 62.100 0.063 0.000 0.982 23 T CB 0.225 69.109 68.868 0.027 0.000 1.027 23 T HN 0.710 nan 8.240 nan 0.000 0.529 24 P HA 0.161 nan 4.420 nan 0.000 0.267 24 P C 0.044 177.384 177.300 0.067 0.000 1.200 24 P CA -0.500 62.649 63.100 0.082 0.000 0.772 24 P CB 0.209 31.943 31.700 0.056 0.000 0.855 25 I N 3.186 123.794 120.570 0.063 0.000 2.775 25 I HA -0.032 4.140 4.170 0.003 0.000 0.290 25 I C 1.227 177.350 176.117 0.009 0.000 1.203 25 I CA 0.678 61.973 61.300 -0.008 0.000 1.433 25 I CB -0.184 37.790 38.000 -0.044 0.000 1.354 25 I HN 0.341 nan 8.210 nan 0.000 0.579 26 R N 5.630 126.129 120.500 -0.002 0.000 2.797 26 R HA 0.631 4.973 4.340 0.003 0.000 0.251 26 R C -0.620 175.633 176.300 -0.077 0.000 1.107 26 R CA -1.177 54.937 56.100 0.023 0.000 1.084 26 R CB 1.047 31.454 30.300 0.178 0.000 1.205 26 R HN 0.439 nan 8.270 nan 0.000 0.515 27 M N 1.723 121.258 119.600 -0.107 0.000 2.067 27 M HA 0.152 4.634 4.480 0.003 0.000 0.286 27 M C 0.600 176.714 176.300 -0.310 0.000 0.922 27 M CA -0.166 55.033 55.300 -0.168 0.000 0.937 27 M CB 1.462 34.040 32.600 -0.037 0.000 1.550 27 M HN 0.602 nan 8.290 nan 0.000 0.433 28 Q N 3.737 123.164 119.800 -0.621 0.000 2.297 28 Q HA 0.327 4.669 4.340 0.003 0.000 0.204 28 Q C 0.904 176.910 176.000 0.010 0.000 0.962 28 Q CA 0.836 56.297 55.803 -0.570 0.000 0.879 28 Q CB -0.098 28.167 28.738 -0.788 0.000 0.947 28 Q HN 1.043 nan 8.270 nan 0.000 0.462 29 G N 0.443 109.204 108.800 -0.065 0.000 2.562 29 G HA2 -0.307 3.655 3.960 0.003 0.000 0.250 29 G HA3 -0.307 3.655 3.960 0.003 0.000 0.250 29 G C 0.371 175.229 174.900 -0.071 0.000 1.269 29 G CA -0.301 44.774 45.100 -0.042 0.000 0.919 29 G HN 0.700 nan 8.290 nan 0.000 0.574 30 G N -0.740 108.028 108.800 -0.054 0.000 3.424 30 G HA2 0.424 4.386 3.960 0.003 0.000 0.263 30 G HA3 0.424 4.386 3.960 0.003 0.000 0.263 30 G C 0.367 175.243 174.900 -0.041 0.000 1.310 30 G CA 1.198 46.261 45.100 -0.062 0.000 1.089 30 G HN 1.483 nan 8.290 nan 0.000 0.534 31 c N 0.532 119.129 118.600 -0.005 0.000 2.379 31 c HA 0.716 5.287 4.570 0.003 0.000 0.323 31 c C 1.184 175.297 174.090 0.038 0.000 1.262 31 c CA -0.420 55.912 56.329 0.005 0.000 1.581 31 c CB 0.623 43.174 42.510 0.069 0.000 2.221 31 c HN 0.324 nan 8.230 nan 0.000 0.497 32 G N 4.140 112.944 108.800 0.007 0.000 3.316 32 G HA2 0.280 4.242 3.960 0.003 0.000 0.255 32 G HA3 0.280 4.242 3.960 0.003 0.000 0.255 32 G C 0.791 175.821 174.900 0.217 0.000 0.880 32 G CA 0.400 45.547 45.100 0.077 0.000 1.956 32 G HN 1.182 nan 8.290 nan 0.000 0.634 33 S N -1.222 114.571 115.700 0.156 0.000 2.602 33 S HA -0.036 4.436 4.470 0.003 0.000 0.240 33 S C 2.030 176.538 174.600 -0.153 0.000 0.992 33 S CA 0.220 58.451 58.200 0.051 0.000 0.971 33 S CB -0.759 62.549 63.200 0.179 0.000 0.855 33 S HN 0.683 nan 8.310 nan 0.000 0.481 34 C N 0.830 120.097 119.300 -0.056 0.000 2.422 34 C HA 0.003 4.465 4.460 0.003 0.000 0.279 34 C C 2.716 177.655 174.990 -0.085 0.000 1.305 34 C CA 0.199 59.147 59.018 -0.117 0.000 1.757 34 C CB -2.103 25.433 27.740 -0.340 0.000 1.962 34 C HN 0.873 nan 8.230 nan 0.000 0.499 35 W N 3.064 124.340 121.300 -0.040 0.000 2.304 35 W HA -0.181 4.482 4.660 0.005 0.000 0.315 35 W C 2.197 178.679 176.519 -0.062 0.000 1.233 35 W CA 1.891 59.200 57.345 -0.059 0.000 1.261 35 W CB -1.691 27.726 29.460 -0.071 0.000 1.150 35 W HN 0.453 nan 8.180 nan 0.000 0.494 36 A N 0.657 122.718 122.820 -1.264 0.000 1.898 36 A HA -0.070 4.252 4.320 0.003 0.000 0.216 36 A C 1.962 179.171 177.584 -0.624 0.000 1.181 36 A CA 1.519 52.872 52.037 -1.139 0.000 0.620 36 A CB -1.432 16.616 19.000 -1.586 0.000 0.819 36 A HN 0.251 nan 8.150 nan 0.000 0.442 37 F N -0.026 119.613 119.950 -0.518 0.000 2.134 37 F HA -0.160 4.369 4.527 0.002 0.000 0.299 37 F C 2.987 178.645 175.800 -0.236 0.000 1.097 37 F CA 1.628 59.418 58.000 -0.351 0.000 1.264 37 F CB -0.310 38.497 39.000 -0.321 0.000 1.001 37 F HN 0.256 nan 8.300 nan 0.000 0.479 38 S N -0.154 115.526 115.700 -0.033 0.000 2.356 38 S HA -0.141 4.331 4.470 0.003 0.000 0.223 38 S C 2.427 177.003 174.600 -0.040 0.000 1.032 38 S CA 1.517 59.706 58.200 -0.019 0.000 1.005 38 S CB -0.967 62.236 63.200 0.006 0.000 0.867 38 S HN 0.423 nan 8.310 nan 0.000 0.449 39 G N 0.542 109.289 108.800 -0.088 0.000 2.418 39 G HA2 -0.124 3.838 3.960 0.003 0.000 0.217 39 G HA3 -0.124 3.838 3.960 0.003 0.000 0.217 39 G C 1.489 176.333 174.900 -0.093 0.000 1.158 39 G CA 1.039 46.084 45.100 -0.091 0.000 0.771 39 G HN 0.464 nan 8.290 nan 0.000 0.545 40 V N 1.394 121.210 119.914 -0.164 0.000 2.427 40 V HA -0.084 4.038 4.120 0.003 0.000 0.248 40 V C 3.291 179.334 176.094 -0.085 0.000 1.051 40 V CA 1.927 64.132 62.300 -0.159 0.000 1.048 40 V CB -0.606 31.038 31.823 -0.299 0.000 0.666 40 V HN 0.469 nan 8.190 nan 0.000 0.456 41 A N -0.056 122.727 122.820 -0.062 0.000 1.930 41 A HA -0.084 4.237 4.320 0.003 0.000 0.217 41 A C 2.425 180.033 177.584 0.040 0.000 1.175 41 A CA 1.900 53.935 52.037 -0.003 0.000 0.627 41 A CB -0.716 18.295 19.000 0.018 0.000 0.815 41 A HN 0.555 nan 8.150 nan 0.000 0.443 42 A N -0.844 122.001 122.820 0.043 0.000 1.908 42 A HA -0.100 4.222 4.320 0.003 0.000 0.218 42 A C 2.309 179.955 177.584 0.103 0.000 1.181 42 A CA 2.364 54.448 52.037 0.079 0.000 0.627 42 A CB -1.201 17.846 19.000 0.079 0.000 0.818 42 A HN 0.440 nan 8.150 nan 0.000 0.445 43 T N -0.084 114.523 114.554 0.087 0.000 2.701 43 T HA -0.113 4.239 4.350 0.003 0.000 0.263 43 T C 1.775 176.609 174.700 0.224 0.000 1.040 43 T CA 1.519 63.714 62.100 0.158 0.000 1.147 43 T CB -0.295 68.650 68.868 0.128 0.000 0.865 43 T HN 0.649 nan 8.240 nan 0.000 0.426 44 E N 1.032 121.290 120.200 0.097 0.000 2.085 44 E HA -0.149 4.203 4.350 0.003 0.000 0.194 44 E C 2.475 179.158 176.600 0.139 0.000 0.994 44 E CA 1.277 57.719 56.400 0.070 0.000 0.801 44 E CB -0.233 29.460 29.700 -0.011 0.000 0.743 44 E HN 0.315 nan 8.360 nan 0.000 0.453 45 S N 0.229 116.006 115.700 0.128 0.000 2.359 45 S HA -0.212 4.259 4.470 0.003 0.000 0.224 45 S C 2.104 176.810 174.600 0.177 0.000 1.035 45 S CA 1.270 59.552 58.200 0.136 0.000 1.018 45 S CB -0.208 63.068 63.200 0.126 0.000 0.876 45 S HN 0.362 nan 8.310 nan 0.000 0.448 46 A N -0.098 122.848 122.820 0.210 0.000 1.908 46 A HA -0.069 4.253 4.320 0.003 0.000 0.218 46 A C 1.952 179.688 177.584 0.254 0.000 1.181 46 A CA 1.739 53.931 52.037 0.258 0.000 0.627 46 A CB -1.176 17.930 19.000 0.177 0.000 0.818 46 A HN 0.690 nan 8.150 nan 0.000 0.445 47 Y N -0.152 120.230 120.300 0.136 0.000 2.224 47 Y HA -0.143 4.409 4.550 0.003 0.000 0.289 47 Y C 2.229 178.186 175.900 0.095 0.000 1.146 47 Y CA 1.592 59.758 58.100 0.110 0.000 1.182 47 Y CB -0.301 38.186 38.460 0.045 0.000 0.983 47 Y HN 0.203 nan 8.280 nan 0.000 0.524 48 L N -1.217 120.141 121.223 0.225 0.000 2.027 48 L HA -0.234 4.108 4.340 0.003 0.000 0.206 48 L C 2.664 179.588 176.870 0.091 0.000 1.074 48 L CA 1.144 56.063 54.840 0.131 0.000 0.745 48 L CB -0.786 41.330 42.059 0.094 0.000 0.898 48 L HN 0.211 nan 8.230 nan 0.000 0.433 49 A N -1.021 121.847 122.820 0.080 0.000 1.902 49 A HA -0.215 4.106 4.320 0.003 0.000 0.217 49 A C 1.914 179.375 177.584 -0.205 0.000 1.181 49 A CA 1.621 53.624 52.037 -0.056 0.000 0.623 49 A CB -0.588 18.359 19.000 -0.089 0.000 0.818 49 A HN 0.412 nan 8.150 nan 0.000 0.443 50 Y N -1.906 118.413 120.300 0.032 0.000 2.441 50 Y HA 0.198 4.750 4.550 0.003 0.000 0.288 50 Y C 2.342 178.248 175.900 0.010 0.000 1.118 50 Y CA 0.968 59.068 58.100 0.001 0.000 1.215 50 Y CB 0.306 38.737 38.460 -0.048 0.000 1.118 50 Y HN 0.136 nan 8.280 nan 0.000 0.547 51 R N -0.218 120.384 120.500 0.170 0.000 2.404 51 R HA 0.147 4.488 4.340 0.003 0.000 0.237 51 R C 0.036 176.409 176.300 0.122 0.000 0.907 51 R CA 0.134 56.319 56.100 0.141 0.000 1.063 51 R CB 0.247 30.641 30.300 0.156 0.000 1.134 51 R HN 0.126 nan 8.270 nan 0.000 0.529 52 Q N 0.574 120.436 119.800 0.104 0.000 2.475 52 Q HA -0.264 4.078 4.340 0.003 0.000 0.280 52 Q C -0.661 175.390 176.000 0.085 0.000 1.234 52 Q CA 0.808 56.657 55.803 0.077 0.000 0.873 52 Q CB -1.176 27.596 28.738 0.056 0.000 1.256 52 Q HN 0.391 nan 8.270 nan 0.000 0.475 53 Q N 0.310 120.182 119.800 0.120 0.000 2.333 53 Q HA 0.477 4.819 4.340 0.003 0.000 0.268 53 Q C -1.185 174.851 176.000 0.060 0.000 1.007 53 Q CA -0.238 55.631 55.803 0.109 0.000 0.810 53 Q CB 1.875 30.729 28.738 0.193 0.000 1.264 53 Q HN 0.109 nan 8.270 nan 0.000 0.452 54 S N 5.146 120.847 115.700 0.002 0.000 2.410 54 S HA 0.557 5.029 4.470 0.003 0.000 0.304 54 S C -0.831 173.699 174.600 -0.116 0.000 1.095 54 S CA -0.440 57.741 58.200 -0.032 0.000 1.089 54 S CB 0.038 63.231 63.200 -0.010 0.000 0.968 54 S HN 0.598 nan 8.310 nan 0.000 0.480 55 L N 3.479 124.597 121.223 -0.175 0.000 2.354 55 L HA 0.592 4.933 4.340 0.003 0.000 0.264 55 L C -0.794 175.955 176.870 -0.202 0.000 1.008 55 L CA -0.923 53.742 54.840 -0.292 0.000 0.819 55 L CB 2.032 43.748 42.059 -0.573 0.000 1.339 55 L HN 0.474 nan 8.230 nan 0.000 0.420 56 D N 2.779 123.067 120.400 -0.186 0.000 2.464 56 D HA 0.444 5.086 4.640 0.003 0.000 0.243 56 D C -0.885 175.329 176.300 -0.142 0.000 1.104 56 D CA -0.178 53.744 54.000 -0.130 0.000 0.883 56 D CB 0.793 41.551 40.800 -0.071 0.000 1.050 56 D HN 0.271 nan 8.370 nan 0.000 0.524 57 L N 1.365 122.484 121.223 -0.173 0.000 2.375 57 L HA 0.644 4.986 4.340 0.003 0.000 0.268 57 L C 0.723 177.498 176.870 -0.159 0.000 1.058 57 L CA -1.272 53.476 54.840 -0.153 0.000 0.803 57 L CB 1.463 43.419 42.059 -0.171 0.000 1.212 57 L HN 0.382 nan 8.230 nan 0.000 0.451 58 A N 0.988 123.734 122.820 -0.124 0.000 2.666 58 A HA 0.241 4.563 4.320 0.003 0.000 0.312 58 A C 0.806 178.185 177.584 -0.342 0.000 1.471 58 A CA -0.411 51.515 52.037 -0.186 0.000 1.134 58 A CB -0.048 18.884 19.000 -0.113 0.000 1.129 58 A HN 0.878 nan 8.150 nan 0.000 0.539 59 E N 0.954 120.864 120.200 -0.483 0.000 2.147 59 E HA -0.278 4.073 4.350 0.003 0.000 0.199 59 E C 1.879 178.206 176.600 -0.456 0.000 1.005 59 E CA 1.969 57.960 56.400 -0.681 0.000 0.810 59 E CB -0.051 28.851 29.700 -1.331 0.000 0.736 59 E HN 0.834 nan 8.360 nan 0.000 0.460 60 Q N 0.586 120.215 119.800 -0.285 0.000 2.170 60 Q HA -0.192 4.149 4.340 0.003 0.000 0.203 60 Q C 1.889 177.479 176.000 -0.683 0.000 0.976 60 Q CA 1.763 57.388 55.803 -0.296 0.000 0.858 60 Q CB -0.070 28.530 28.738 -0.230 0.000 0.907 60 Q HN 0.424 nan 8.270 nan 0.000 0.433 61 E N -0.956 118.682 120.200 -0.937 0.000 2.077 61 E HA -0.198 4.154 4.350 0.003 0.000 0.193 61 E C 1.499 177.790 176.600 -0.515 0.000 0.989 61 E CA 1.069 56.974 56.400 -0.824 0.000 0.800 61 E CB -0.023 29.425 29.700 -0.421 0.000 0.746 61 E HN 0.319 nan 8.360 nan 0.000 0.452 62 L N 0.186 121.115 121.223 -0.490 0.000 2.017 62 L HA -0.182 4.160 4.340 0.003 0.000 0.208 62 L C 2.444 179.195 176.870 -0.197 0.000 1.073 62 L CA 1.093 55.656 54.840 -0.463 0.000 0.745 62 L CB -0.840 40.910 42.059 -0.514 0.000 0.894 62 L HN 0.092 nan 8.230 nan 0.000 0.432 63 V N -0.290 119.504 119.914 -0.200 0.000 2.287 63 V HA -0.302 3.819 4.120 0.003 0.000 0.248 63 V C 2.112 178.237 176.094 0.052 0.000 1.053 63 V CA 2.010 64.341 62.300 0.053 0.000 1.027 63 V CB -0.583 31.256 31.823 0.027 0.000 0.646 63 V HN 0.426 nan 8.190 nan 0.000 0.447 64 D N -1.128 119.245 120.400 -0.046 0.000 2.162 64 D HA -0.070 4.572 4.640 0.003 0.000 0.203 64 D C 1.992 178.289 176.300 -0.005 0.000 0.967 64 D CA 1.446 55.456 54.000 0.017 0.000 0.840 64 D CB -0.136 40.725 40.800 0.102 0.000 0.972 64 D HN 0.485 nan 8.370 nan 0.000 0.482 65 c N 0.157 118.693 118.600 -0.106 0.000 2.487 65 c HA 0.402 4.974 4.570 0.003 0.000 0.311 65 c C 2.567 176.557 174.090 -0.167 0.000 1.367 65 c CA 0.291 56.555 56.329 -0.109 0.000 1.865 65 c CB -0.364 42.083 42.510 -0.105 0.000 2.277 65 c HN 0.302 nan 8.230 nan 0.000 0.521 66 A N -0.360 122.250 122.820 -0.350 0.000 2.072 66 A HA 0.213 4.535 4.320 0.003 0.000 0.216 66 A C 1.183 178.708 177.584 -0.097 0.000 1.156 66 A CA 0.955 52.868 52.037 -0.206 0.000 0.701 66 A CB -0.137 18.709 19.000 -0.257 0.000 0.816 66 A HN 0.440 nan 8.150 nan 0.000 0.458 67 S N -1.177 114.466 115.700 -0.095 0.000 2.513 67 S HA 0.377 4.849 4.470 0.003 0.000 0.299 67 S C 0.535 174.995 174.600 -0.232 0.000 1.087 67 S CA -0.636 57.418 58.200 -0.244 0.000 1.012 67 S CB 1.034 64.082 63.200 -0.253 0.000 1.044 67 S HN 0.308 nan 8.310 nan 0.000 0.485 68 Q N 1.946 121.499 119.800 -0.412 0.000 2.297 68 Q HA -0.027 4.314 4.340 0.003 0.000 0.204 68 Q C -0.266 175.607 176.000 -0.212 0.000 0.962 68 Q CA 1.153 56.768 55.803 -0.314 0.000 0.879 68 Q CB -0.274 28.269 28.738 -0.324 0.000 0.947 68 Q HN 0.885 nan 8.270 nan 0.000 0.462 69 H N -4.000 115.074 119.070 0.007 0.000 2.806 69 H HA 0.438 4.995 4.556 0.002 0.000 0.218 69 H C 0.866 176.279 175.328 0.141 0.000 1.392 69 H CA -0.118 55.987 56.048 0.094 0.000 1.358 69 H CB -0.438 29.365 29.762 0.068 0.000 1.944 69 H HN -0.002 nan 8.280 nan 0.000 0.530 70 G N -0.329 108.632 108.800 0.267 0.000 2.448 70 G HA2 -0.208 3.753 3.960 0.003 0.000 0.219 70 G HA3 -0.208 3.753 3.960 0.003 0.000 0.219 70 G C 0.947 176.124 174.900 0.462 0.000 1.127 70 G CA 0.977 46.336 45.100 0.432 0.000 0.766 70 G HN 0.608 nan 8.290 nan 0.000 0.552 71 c N 0.043 118.774 118.600 0.219 0.000 2.697 71 c HA 0.315 4.887 4.570 0.003 0.000 0.267 71 c C 0.997 174.908 174.090 -0.298 0.000 1.278 71 c CA -0.265 56.054 56.329 -0.016 0.000 1.708 71 c CB -1.214 41.193 42.510 -0.172 0.000 1.860 71 c HN 0.534 nan 8.230 nan 0.000 0.589 72 H N -0.080 119.098 119.070 0.179 0.000 2.510 72 H HA 0.438 4.996 4.556 0.003 0.000 0.266 72 H C 1.033 176.355 175.328 -0.010 0.000 1.146 72 H CA 0.814 56.891 56.048 0.049 0.000 0.993 72 H CB -0.015 29.723 29.762 -0.040 0.000 1.727 72 H HN 0.396 nan 8.280 nan 0.000 0.590 73 G N 0.273 109.174 108.800 0.168 0.000 2.758 73 G HA2 -0.017 3.944 3.960 0.003 0.000 0.686 73 G HA3 -0.017 3.944 3.960 0.003 0.000 0.686 73 G C -1.156 173.555 174.900 -0.314 0.000 1.389 73 G CA -0.191 44.929 45.100 0.034 0.000 0.845 73 G HN 0.383 nan 8.290 nan 0.000 0.572 74 D N -1.857 118.102 120.400 -0.735 0.000 2.804 74 D HA 0.560 5.202 4.640 0.003 0.000 0.309 74 D C 0.618 176.563 176.300 -0.591 0.000 1.311 74 D CA 0.486 53.966 54.000 -0.867 0.000 0.765 74 D CB 0.899 40.699 40.800 -1.666 0.000 1.293 74 D HN 1.152 nan 8.370 nan 0.000 0.434 75 T N -0.800 113.488 114.554 -0.443 0.000 2.899 75 T HA 0.432 4.783 4.350 0.003 0.000 0.284 75 T C 2.003 176.635 174.700 -0.113 0.000 1.004 75 T CA -0.473 61.484 62.100 -0.237 0.000 1.043 75 T CB 0.636 69.369 68.868 -0.225 0.000 1.013 75 T HN 0.372 nan 8.240 nan 0.000 0.518 76 I N 1.734 122.229 120.570 -0.125 0.000 2.179 76 I HA -0.032 4.140 4.170 0.003 0.000 0.242 76 I C -0.626 175.285 176.117 -0.343 0.000 1.088 76 I CA 0.843 62.036 61.300 -0.177 0.000 1.357 76 I CB -1.223 36.598 38.000 -0.299 0.000 1.051 76 I HN 0.539 nan 8.210 nan 0.000 0.409 77 P HA -0.199 nan 4.420 nan 0.000 0.217 77 P C 1.530 178.663 177.300 -0.278 0.000 1.148 77 P CA 1.448 64.270 63.100 -0.463 0.000 0.828 77 P CB -0.084 31.475 31.700 -0.235 0.000 0.783 78 R N -0.491 119.910 120.500 -0.166 0.000 2.081 78 R HA -0.076 4.265 4.340 0.003 0.000 0.235 78 R C 2.385 178.716 176.300 0.052 0.000 1.131 78 R CA 1.967 58.012 56.100 -0.092 0.000 0.960 78 R CB -1.193 28.970 30.300 -0.229 0.000 0.856 78 R HN 0.170 nan 8.270 nan 0.000 0.436 79 G N 0.425 109.337 108.800 0.187 0.000 2.404 79 G HA2 -0.203 3.759 3.960 0.003 0.000 0.215 79 G HA3 -0.203 3.759 3.960 0.003 0.000 0.215 79 G C 1.441 176.346 174.900 0.008 0.000 1.174 79 G CA 0.834 46.062 45.100 0.213 0.000 0.780 79 G HN 0.266 nan 8.290 nan 0.000 0.537 80 I N 0.592 121.057 120.570 -0.175 0.000 2.286 80 I HA -0.126 4.046 4.170 0.003 0.000 0.248 80 I C 2.710 178.627 176.117 -0.333 0.000 1.115 80 I CA 1.119 62.233 61.300 -0.309 0.000 1.392 80 I CB -0.224 37.425 38.000 -0.584 0.000 1.065 80 I HN 0.259 nan 8.210 nan 0.000 0.418 81 E N -0.049 119.937 120.200 -0.357 0.000 2.152 81 E HA -0.240 4.112 4.350 0.003 0.000 0.192 81 E C 2.032 178.504 176.600 -0.213 0.000 0.983 81 E CA 1.032 57.235 56.400 -0.328 0.000 0.818 81 E CB -0.166 29.429 29.700 -0.174 0.000 0.758 81 E HN 0.501 nan 8.360 nan 0.000 0.467 82 Y N 1.491 121.719 120.300 -0.121 0.000 2.128 82 Y HA -0.246 4.306 4.550 0.002 0.000 0.284 82 Y C 2.006 177.877 175.900 -0.049 0.000 1.154 82 Y CA 1.566 59.650 58.100 -0.028 0.000 1.149 82 Y CB -0.124 38.342 38.460 0.010 0.000 0.976 82 Y HN -0.079 nan 8.280 nan 0.000 0.505 83 I N 0.289 120.897 120.570 0.063 0.000 2.226 83 I HA -0.354 3.818 4.170 0.003 0.000 0.245 83 I C 2.687 178.749 176.117 -0.092 0.000 1.100 83 I CA 1.798 63.102 61.300 0.007 0.000 1.374 83 I CB -0.607 37.414 38.000 0.037 0.000 1.057 83 I HN 0.349 nan 8.210 nan 0.000 0.413 84 Q N 0.213 119.912 119.800 -0.169 0.000 2.061 84 Q HA -0.242 4.099 4.340 0.003 0.000 0.204 84 Q C 2.181 178.083 176.000 -0.164 0.000 0.984 84 Q CA 1.687 57.372 55.803 -0.197 0.000 0.846 84 Q CB 0.005 28.544 28.738 -0.331 0.000 0.902 84 Q HN 0.592 nan 8.270 nan 0.000 0.421 85 H N -0.915 118.090 119.070 -0.108 0.000 2.497 85 H HA 0.087 4.645 4.556 0.002 0.000 0.282 85 H C 0.845 176.054 175.328 -0.199 0.000 1.003 85 H CA 1.203 57.173 56.048 -0.130 0.000 1.307 85 H CB 0.252 29.941 29.762 -0.122 0.000 1.437 85 H HN 0.403 nan 8.280 nan 0.000 0.544 86 N N -0.694 117.872 118.700 -0.223 0.000 2.317 86 N HA 0.234 4.976 4.740 0.003 0.000 0.199 86 N C 0.468 175.856 175.510 -0.202 0.000 1.145 86 N CA 0.509 53.373 53.050 -0.311 0.000 0.882 86 N CB 1.750 39.792 38.487 -0.740 0.000 1.113 86 N HN 0.301 nan 8.380 nan 0.000 0.486 87 G N 0.618 109.329 108.800 -0.148 0.000 2.846 87 G HA2 -0.119 3.843 3.960 0.003 0.000 0.660 87 G HA3 -0.119 3.843 3.960 0.003 0.000 0.660 87 G C -1.020 173.896 174.900 0.027 0.000 1.464 87 G CA -0.260 44.817 45.100 -0.038 0.000 0.891 87 G HN 0.292 nan 8.290 nan 0.000 0.552 88 V N 1.336 121.315 119.914 0.109 0.000 2.789 88 V HA 0.778 4.899 4.120 0.003 0.000 0.311 88 V C 0.874 177.072 176.094 0.174 0.000 1.073 88 V CA 0.136 62.531 62.300 0.159 0.000 0.921 88 V CB 1.790 33.688 31.823 0.126 0.000 1.009 88 V HN 2.091 nan 8.190 nan 0.000 0.426 89 V N 3.834 123.849 119.914 0.169 0.000 3.336 89 V HA 0.565 4.687 4.120 0.003 0.000 0.304 89 V C 0.108 176.316 176.094 0.189 0.000 1.073 89 V CA -0.472 61.937 62.300 0.182 0.000 1.074 89 V CB 0.710 32.637 31.823 0.174 0.000 1.161 89 V HN 0.967 nan 8.190 nan 0.000 0.460 90 Q N -0.018 119.917 119.800 0.225 0.000 2.340 90 Q HA 0.170 4.511 4.340 0.003 0.000 0.249 90 Q C 0.978 177.111 176.000 0.221 0.000 0.957 90 Q CA 0.062 55.975 55.803 0.183 0.000 0.882 90 Q CB 1.143 30.019 28.738 0.229 0.000 1.235 90 Q HN 0.915 nan 8.270 nan 0.000 0.439 91 E N 1.133 121.388 120.200 0.090 0.000 2.136 91 E HA -0.317 4.035 4.350 0.003 0.000 0.208 91 E C 1.637 178.299 176.600 0.103 0.000 1.035 91 E CA 2.500 58.942 56.400 0.070 0.000 0.838 91 E CB -0.131 29.574 29.700 0.008 0.000 0.748 91 E HN 0.687 nan 8.360 nan 0.000 0.459 92 S N -1.441 114.298 115.700 0.066 0.000 2.442 92 S HA -0.157 4.314 4.470 0.003 0.000 0.236 92 S C 1.666 176.135 174.600 -0.218 0.000 1.007 92 S CA 1.051 59.192 58.200 -0.098 0.000 0.965 92 S CB -0.530 62.545 63.200 -0.209 0.000 0.773 92 S HN 0.421 nan 8.310 nan 0.000 0.504 93 Y N -0.679 119.669 120.300 0.080 0.000 2.482 93 Y HA 0.402 4.954 4.550 0.003 0.000 0.270 93 Y C 0.329 176.301 175.900 0.120 0.000 1.152 93 Y CA -0.285 57.863 58.100 0.081 0.000 1.292 93 Y CB 0.301 38.812 38.460 0.085 0.000 1.070 93 Y HN 0.371 nan 8.280 nan 0.000 0.528 94 Y N 0.859 121.233 120.300 0.123 0.000 2.632 94 Y HA 0.340 4.892 4.550 0.003 0.000 0.291 94 Y C -0.575 175.358 175.900 0.055 0.000 1.098 94 Y CA -1.762 56.386 58.100 0.080 0.000 1.271 94 Y CB -0.365 38.147 38.460 0.087 0.000 1.120 94 Y HN -0.106 nan 8.280 nan 0.000 0.574 95 R N 1.476 122.136 120.500 0.267 0.000 2.590 95 R HA 0.098 4.440 4.340 0.003 0.000 0.274 95 R C -0.596 175.814 176.300 0.183 0.000 1.061 95 R CA -0.251 55.951 56.100 0.170 0.000 1.081 95 R CB 0.790 31.150 30.300 0.101 0.000 0.984 95 R HN 0.554 nan 8.270 nan 0.000 0.448 96 Y N 2.534 122.845 120.300 0.019 0.000 2.465 96 Y HA 0.071 4.623 4.550 0.002 0.000 0.331 96 Y C 1.048 176.971 175.900 0.038 0.000 1.102 96 Y CA -0.082 58.021 58.100 0.005 0.000 1.358 96 Y CB 0.688 39.157 38.460 0.015 0.000 1.213 96 Y HN 0.427 nan 8.280 nan 0.000 0.525 97 V N 2.280 121.868 119.914 -0.542 0.000 3.398 97 V HA 0.465 4.586 4.120 0.003 0.000 0.298 97 V C 0.815 176.583 176.094 -0.544 0.000 1.496 97 V CA -0.075 61.995 62.300 -0.384 0.000 1.044 97 V CB -0.326 31.400 31.823 -0.161 0.000 0.880 97 V HN 1.305 nan 8.190 nan 0.000 0.443 98 A N 1.207 123.348 122.820 -1.132 0.000 2.832 98 A HA -0.212 4.109 4.320 0.003 0.000 0.280 98 A C 0.511 177.939 177.584 -0.260 0.000 1.464 98 A CA 1.789 53.438 52.037 -0.646 0.000 0.804 98 A CB -2.090 16.747 19.000 -0.272 0.000 1.020 98 A HN 1.154 nan 8.150 nan 0.000 0.563 99 R N -1.388 118.976 120.500 -0.227 0.000 2.710 99 R HA 0.642 4.984 4.340 0.003 0.000 0.270 99 R C -0.896 175.377 176.300 -0.045 0.000 1.021 99 R CA -1.022 55.023 56.100 -0.092 0.000 0.889 99 R CB 0.901 31.164 30.300 -0.061 0.000 1.243 99 R HN 0.323 nan 8.270 nan 0.000 0.464 100 E N 1.843 122.055 120.200 0.019 0.000 2.316 100 E HA 0.089 4.441 4.350 0.003 0.000 0.275 100 E C -0.542 176.086 176.600 0.046 0.000 1.029 100 E CA -0.009 56.424 56.400 0.055 0.000 0.871 100 E CB 1.053 30.818 29.700 0.107 0.000 1.022 100 E HN 0.366 nan 8.360 nan 0.000 0.418 101 Q N 1.120 120.953 119.800 0.055 0.000 2.587 101 Q HA 0.458 4.800 4.340 0.003 0.000 0.293 101 Q C -0.744 175.300 176.000 0.072 0.000 1.083 101 Q CA -1.070 54.769 55.803 0.060 0.000 0.792 101 Q CB 1.454 30.236 28.738 0.074 0.000 1.484 101 Q HN 0.292 nan 8.270 nan 0.000 0.446 102 S N 0.666 116.402 115.700 0.061 0.000 2.549 102 S HA 0.017 4.489 4.470 0.003 0.000 0.283 102 S C 0.045 174.702 174.600 0.095 0.000 1.320 102 S CA -0.544 57.693 58.200 0.060 0.000 1.058 102 S CB 0.326 63.548 63.200 0.037 0.000 0.882 102 S HN 0.625 nan 8.310 nan 0.000 0.498 103 c N 6.091 124.753 118.600 0.104 0.000 2.517 103 c HA 0.115 4.687 4.570 0.003 0.000 0.403 103 c C 0.736 174.897 174.090 0.119 0.000 1.467 103 c CA -0.051 56.372 56.329 0.157 0.000 1.542 103 c CB -1.373 41.212 42.510 0.124 0.000 2.482 103 c HN 0.779 nan 8.230 nan 0.000 0.610 104 R N 3.456 124.029 120.500 0.121 0.000 2.720 104 R HA 0.536 4.877 4.340 0.003 0.000 0.272 104 R C -0.486 175.796 176.300 -0.031 0.000 0.991 104 R CA -0.793 55.245 56.100 -0.103 0.000 1.010 104 R CB 0.946 30.962 30.300 -0.474 0.000 1.141 104 R HN 0.548 nan 8.270 nan 0.000 0.494 105 R N 1.871 122.341 120.500 -0.050 0.000 2.505 105 R HA 0.292 4.634 4.340 0.003 0.000 0.284 105 R C -2.304 173.977 176.300 -0.032 0.000 1.324 105 R CA -1.658 54.445 56.100 0.005 0.000 1.432 105 R CB 0.331 30.641 30.300 0.016 0.000 1.107 105 R HN 0.437 nan 8.270 nan 0.000 0.587 106 P HA 0.074 nan 4.420 nan 0.000 0.274 106 P C -0.866 176.435 177.300 0.002 0.000 1.237 106 P CA -0.414 62.678 63.100 -0.015 0.000 0.793 106 P CB 0.671 32.391 31.700 0.035 0.000 0.977 107 N N 0.509 119.217 118.700 0.013 0.000 2.466 107 N HA 0.380 5.121 4.740 0.003 0.000 0.263 107 N C -1.030 174.438 175.510 -0.069 0.000 1.178 107 N CA -0.245 52.799 53.050 -0.010 0.000 0.983 107 N CB -0.257 38.238 38.487 0.013 0.000 1.331 107 N HN 0.521 nan 8.380 nan 0.000 0.500 108 A N 2.795 125.520 122.820 -0.159 0.000 2.599 108 A HA 0.175 4.497 4.320 0.003 0.000 0.294 108 A C -0.946 176.473 177.584 -0.275 0.000 1.055 108 A CA -0.735 51.071 52.037 -0.384 0.000 0.683 108 A CB 1.228 19.860 19.000 -0.614 0.000 1.278 108 A HN 0.647 nan 8.150 nan 0.000 0.412 109 Q N 0.521 120.132 119.800 -0.315 0.000 2.392 109 Q HA 0.386 4.727 4.340 0.003 0.000 0.262 109 Q C -0.266 175.558 176.000 -0.294 0.000 1.003 109 Q CA 0.322 55.949 55.803 -0.292 0.000 0.888 109 Q CB 0.481 29.035 28.738 -0.306 0.000 1.260 109 Q HN 0.614 nan 8.270 nan 0.000 0.435 110 R N 2.047 122.313 120.500 -0.390 0.000 2.732 110 R HA 0.479 4.821 4.340 0.003 0.000 0.278 110 R C -1.247 174.674 176.300 -0.632 0.000 0.976 110 R CA -0.560 55.356 56.100 -0.307 0.000 0.963 110 R CB 1.278 31.491 30.300 -0.145 0.000 1.150 110 R HN 0.442 nan 8.270 nan 0.000 0.478 111 F N 0.070 119.997 119.950 -0.037 0.000 2.493 111 F HA 0.534 5.063 4.527 0.003 0.000 0.329 111 F C 0.794 176.630 175.800 0.061 0.000 1.126 111 F CA -0.500 57.493 58.000 -0.011 0.000 0.937 111 F CB 2.194 41.064 39.000 -0.215 0.000 1.146 111 F HN 0.594 nan 8.300 nan 0.000 0.442 112 G N 2.504 111.454 108.800 0.249 0.000 3.016 112 G HA2 0.838 4.800 3.960 0.003 0.000 0.270 112 G HA3 0.838 4.800 3.960 0.003 0.000 0.270 112 G C -1.088 173.933 174.900 0.202 0.000 1.352 112 G CA -0.915 44.283 45.100 0.163 0.000 1.060 112 G HN 0.731 nan 8.290 nan 0.000 0.538 113 I N -3.192 117.429 120.570 0.085 0.000 3.145 113 I HA 0.666 4.838 4.170 0.003 0.000 0.313 113 I C 0.844 176.961 176.117 0.001 0.000 1.122 113 I CA -0.725 60.595 61.300 0.034 0.000 0.987 113 I CB 2.181 40.204 38.000 0.038 0.000 1.236 113 I HN 0.544 nan 8.210 nan 0.000 0.453 114 S N 2.092 117.780 115.700 -0.020 0.000 2.427 114 S HA 0.247 4.718 4.470 0.003 0.000 0.224 114 S C 0.434 175.039 174.600 0.008 0.000 1.047 114 S CA 0.632 58.822 58.200 -0.017 0.000 0.953 114 S CB -0.316 62.858 63.200 -0.044 0.000 0.824 114 S HN 0.907 nan 8.310 nan 0.000 0.502 115 N N -1.918 116.798 118.700 0.028 0.000 3.308 115 N HA 0.483 5.224 4.740 0.003 0.000 0.276 115 N C -2.220 173.395 175.510 0.175 0.000 1.533 115 N CA -0.560 52.538 53.050 0.079 0.000 0.878 115 N CB 1.442 39.937 38.487 0.014 0.000 1.566 115 N HN 0.357 nan 8.380 nan 0.000 0.546 116 Y N -1.159 119.135 120.300 -0.009 0.000 2.656 116 Y HA 0.770 5.321 4.550 0.002 0.000 0.334 116 Y C -1.392 174.541 175.900 0.055 0.000 1.179 116 Y CA -1.397 56.718 58.100 0.026 0.000 1.050 116 Y CB 0.403 38.878 38.460 0.025 0.000 1.308 116 Y HN 0.783 nan 8.280 nan 0.000 0.456 117 c N 0.667 119.212 118.600 -0.091 0.000 3.239 117 c HA 0.735 5.307 4.570 0.003 0.000 0.317 117 c C -1.278 172.859 174.090 0.078 0.000 1.310 117 c CA -0.796 55.438 56.329 -0.160 0.000 1.371 117 c CB 1.623 44.083 42.510 -0.083 0.000 1.714 117 c HN 1.201 nan 8.230 nan 0.000 0.473 118 Q N 0.853 120.673 119.800 0.035 0.000 2.256 118 Q HA 0.623 4.965 4.340 0.003 0.000 0.257 118 Q C -0.857 175.137 176.000 -0.009 0.000 0.936 118 Q CA -0.596 55.197 55.803 -0.017 0.000 0.903 118 Q CB 1.103 29.825 28.738 -0.028 0.000 1.263 118 Q HN 0.789 nan 8.270 nan 0.000 0.440 119 I N 5.124 125.658 120.570 -0.059 0.000 2.357 119 I HA 0.087 4.259 4.170 0.003 0.000 0.300 119 I C -0.912 175.204 176.117 -0.002 0.000 1.159 119 I CA 0.063 61.347 61.300 -0.027 0.000 1.339 119 I CB -0.331 37.637 38.000 -0.053 0.000 1.458 119 I HN 0.523 nan 8.210 nan 0.000 0.577 120 Y N 8.848 129.095 120.300 -0.087 0.000 2.457 120 Y HA 0.525 5.077 4.550 0.003 0.000 0.343 120 Y C -2.296 173.570 175.900 -0.056 0.000 0.994 120 Y CA -2.022 56.030 58.100 -0.081 0.000 1.031 120 Y CB 1.735 40.156 38.460 -0.066 0.000 1.246 120 Y HN 0.348 nan 8.280 nan 0.000 0.449 121 P HA 0.263 nan 4.420 nan 0.000 0.272 121 P C -2.840 174.165 177.300 -0.493 0.000 1.240 121 P CA -1.370 61.030 63.100 -1.167 0.000 0.791 121 P CB 0.083 31.317 31.700 -0.776 0.000 0.978 122 P HA 0.099 nan 4.420 nan 0.000 0.262 122 P C -0.091 177.117 177.300 -0.153 0.000 1.182 122 P CA 0.612 63.579 63.100 -0.220 0.000 0.761 122 P CB 0.115 31.691 31.700 -0.207 0.000 0.795 123 N N 2.066 120.709 118.700 -0.096 0.000 2.752 123 N HA 0.214 4.955 4.740 0.003 0.000 0.268 123 N C 0.427 175.942 175.510 0.009 0.000 1.190 123 N CA -0.319 52.700 53.050 -0.051 0.000 0.897 123 N CB 1.249 39.696 38.487 -0.068 0.000 1.515 123 N HN 0.178 nan 8.380 nan 0.000 0.567 124 A N 3.645 126.504 122.820 0.066 0.000 1.972 124 A HA -0.157 4.164 4.320 0.003 0.000 0.219 124 A C 1.670 179.337 177.584 0.138 0.000 1.169 124 A CA 1.658 53.816 52.037 0.201 0.000 0.635 124 A CB -0.536 18.609 19.000 0.242 0.000 0.810 124 A HN 0.847 nan 8.150 nan 0.000 0.446 125 N N -0.318 118.398 118.700 0.028 0.000 2.069 125 N HA -0.174 4.568 4.740 0.003 0.000 0.191 125 N C 1.571 177.087 175.510 0.010 0.000 1.031 125 N CA 1.433 54.476 53.050 -0.013 0.000 0.852 125 N CB -0.093 38.379 38.487 -0.026 0.000 1.018 125 N HN 0.219 nan 8.380 nan 0.000 0.423 126 K N 1.038 121.446 120.400 0.014 0.000 2.155 126 K HA 0.016 4.338 4.320 0.003 0.000 0.203 126 K C 1.954 178.573 176.600 0.032 0.000 1.052 126 K CA 0.608 56.903 56.287 0.013 0.000 0.948 126 K CB -0.373 32.121 32.500 -0.009 0.000 0.728 126 K HN 0.319 nan 8.250 nan 0.000 0.448 127 I N 0.768 121.364 120.570 0.043 0.000 2.127 127 I HA -0.322 3.849 4.170 0.003 0.000 0.241 127 I C 2.454 178.644 176.117 0.122 0.000 1.075 127 I CA 1.418 62.740 61.300 0.037 0.000 1.334 127 I CB -0.283 37.681 38.000 -0.060 0.000 1.040 127 I HN 0.148 nan 8.210 nan 0.000 0.405 128 R N 0.705 121.301 120.500 0.159 0.000 2.091 128 R HA -0.197 4.145 4.340 0.003 0.000 0.238 128 R C 2.195 178.586 176.300 0.152 0.000 1.136 128 R CA 1.631 57.783 56.100 0.088 0.000 0.959 128 R CB -0.403 29.700 30.300 -0.329 0.000 0.856 128 R HN 0.478 nan 8.270 nan 0.000 0.437 129 E N 0.382 120.634 120.200 0.087 0.000 2.118 129 E HA -0.187 4.165 4.350 0.003 0.000 0.195 129 E C 2.000 178.661 176.600 0.101 0.000 0.992 129 E CA 1.205 57.658 56.400 0.088 0.000 0.804 129 E CB -0.088 29.641 29.700 0.048 0.000 0.741 129 E HN 0.387 nan 8.360 nan 0.000 0.458 130 A N 1.112 123.991 122.820 0.097 0.000 1.929 130 A HA -0.104 4.217 4.320 0.003 0.000 0.216 130 A C 2.144 179.808 177.584 0.133 0.000 1.176 130 A CA 0.646 52.740 52.037 0.095 0.000 0.628 130 A CB -0.404 18.640 19.000 0.074 0.000 0.816 130 A HN 0.157 nan 8.150 nan 0.000 0.444 131 L N -0.688 120.644 121.223 0.183 0.000 2.046 131 L HA -0.229 4.112 4.340 0.003 0.000 0.208 131 L C 3.040 180.071 176.870 0.269 0.000 1.077 131 L CA 1.682 56.665 54.840 0.239 0.000 0.747 131 L CB -0.794 41.469 42.059 0.340 0.000 0.896 131 L HN 0.491 nan 8.230 nan 0.000 0.432 132 A N -0.667 122.302 122.820 0.249 0.000 1.877 132 A HA -0.282 4.039 4.320 0.003 0.000 0.216 132 A C 2.131 179.751 177.584 0.061 0.000 1.186 132 A CA 1.826 53.999 52.037 0.226 0.000 0.620 132 A CB -0.478 18.632 19.000 0.183 0.000 0.822 132 A HN 0.440 nan 8.150 nan 0.000 0.443 133 Q N -0.110 119.705 119.800 0.025 0.000 2.123 133 Q HA -0.099 4.243 4.340 0.003 0.000 0.199 133 Q C 1.994 177.910 176.000 -0.140 0.000 0.966 133 Q CA 2.676 58.447 55.803 -0.054 0.000 0.845 133 Q CB -0.435 28.314 28.738 0.019 0.000 0.907 133 Q HN 0.696 nan 8.270 nan 0.000 0.439 134 T N -4.729 109.803 114.554 -0.037 0.000 3.023 134 T HA 0.087 4.439 4.350 0.003 0.000 0.249 134 T C 0.133 174.815 174.700 -0.029 0.000 1.050 134 T CA 0.518 62.642 62.100 0.039 0.000 1.088 134 T CB -0.374 68.616 68.868 0.203 0.000 0.946 134 T HN 0.582 nan 8.240 nan 0.000 0.480 135 H N 0.603 119.677 119.070 0.007 0.000 2.861 135 H HA -0.118 4.440 4.556 0.003 0.000 0.289 135 H C -0.747 174.591 175.328 0.018 0.000 1.176 135 H CA 0.089 56.127 56.048 -0.016 0.000 1.146 135 H CB -1.777 27.930 29.762 -0.093 0.000 1.330 135 H HN 0.366 nan 8.280 nan 0.000 0.379 136 S N 0.004 115.814 115.700 0.185 0.000 2.482 136 S HA 0.636 5.108 4.470 0.003 0.000 0.303 136 S C 0.253 174.942 174.600 0.148 0.000 1.091 136 S CA -0.275 58.027 58.200 0.170 0.000 1.057 136 S CB 1.957 65.285 63.200 0.214 0.000 1.031 136 S HN 0.526 nan 8.310 nan 0.000 0.485 137 A N 3.210 126.108 122.820 0.131 0.000 2.567 137 A HA 0.287 4.609 4.320 0.003 0.000 0.240 137 A C -0.093 177.552 177.584 0.102 0.000 1.053 137 A CA 0.263 52.368 52.037 0.114 0.000 0.755 137 A CB -0.459 18.606 19.000 0.109 0.000 0.978 137 A HN 0.801 nan 8.150 nan 0.000 0.507 138 I N 2.167 122.782 120.570 0.075 0.000 2.321 138 I HA 0.381 4.553 4.170 0.003 0.000 0.291 138 I C 0.834 176.981 176.117 0.050 0.000 0.998 138 I CA -0.254 61.083 61.300 0.061 0.000 1.227 138 I CB 1.608 39.614 38.000 0.011 0.000 1.368 138 I HN 0.741 nan 8.210 nan 0.000 0.466 139 A N 7.272 130.158 122.820 0.110 0.000 2.454 139 A HA 0.534 4.856 4.320 0.003 0.000 0.260 139 A C -0.111 177.570 177.584 0.162 0.000 1.106 139 A CA -0.216 51.901 52.037 0.133 0.000 0.780 139 A CB 0.123 19.228 19.000 0.174 0.000 1.044 139 A HN 0.622 nan 8.150 nan 0.000 0.498 140 V N 1.018 120.980 119.914 0.080 0.000 3.040 140 V HA 0.706 4.827 4.120 0.003 0.000 0.312 140 V C -0.517 175.633 176.094 0.093 0.000 1.115 140 V CA -1.178 61.160 62.300 0.062 0.000 0.998 140 V CB 1.847 33.614 31.823 -0.094 0.000 1.042 140 V HN 0.612 nan 8.190 nan 0.000 0.433 141 I N 3.690 124.349 120.570 0.148 0.000 2.336 141 I HA 0.514 4.686 4.170 0.003 0.000 0.292 141 I C -0.044 176.161 176.117 0.148 0.000 0.991 141 I CA -0.308 61.093 61.300 0.167 0.000 1.227 141 I CB 1.362 39.484 38.000 0.203 0.000 1.366 141 I HN 0.806 nan 8.210 nan 0.000 0.466 142 I N 1.976 122.610 120.570 0.106 0.000 2.441 142 I HA 0.771 4.942 4.170 0.003 0.000 0.295 142 I C 0.283 176.435 176.117 0.058 0.000 0.994 142 I CA -0.699 60.633 61.300 0.054 0.000 1.144 142 I CB 2.073 40.031 38.000 -0.070 0.000 1.314 142 I HN 0.561 nan 8.210 nan 0.000 0.445 143 G N 7.105 115.904 108.800 -0.002 0.000 2.547 143 G HA2 0.603 4.564 3.960 0.003 0.000 0.327 143 G HA3 0.603 4.564 3.960 0.003 0.000 0.327 143 G C -0.537 174.214 174.900 -0.250 0.000 1.118 143 G CA -0.524 44.420 45.100 -0.260 0.000 1.022 143 G HN 0.613 nan 8.290 nan 0.000 0.464 144 I N 2.295 122.686 120.570 -0.299 0.000 2.312 144 I HA 0.195 4.367 4.170 0.003 0.000 0.291 144 I C 1.010 177.018 176.117 -0.182 0.000 1.031 144 I CA -0.463 60.668 61.300 -0.280 0.000 1.293 144 I CB 1.836 39.554 38.000 -0.471 0.000 1.403 144 I HN 0.458 nan 8.210 nan 0.000 0.484 145 K N 2.725 123.060 120.400 -0.109 0.000 2.314 145 K HA 0.026 4.348 4.320 0.003 0.000 0.198 145 K C 0.071 176.676 176.600 0.008 0.000 1.045 145 K CA 0.553 56.809 56.287 -0.052 0.000 0.988 145 K CB 0.209 32.695 32.500 -0.024 0.000 0.783 145 K HN 0.496 nan 8.250 nan 0.000 0.484 146 D N 0.667 121.083 120.400 0.026 0.000 2.404 146 D HA 0.104 4.746 4.640 0.003 0.000 0.267 146 D C 0.394 176.783 176.300 0.148 0.000 1.194 146 D CA -0.316 53.736 54.000 0.087 0.000 0.910 146 D CB 0.909 41.765 40.800 0.094 0.000 1.090 146 D HN -0.189 nan 8.370 nan 0.000 0.511 147 L N 2.225 123.541 121.223 0.155 0.000 2.201 147 L HA -0.043 4.299 4.340 0.003 0.000 0.212 147 L C 1.727 178.797 176.870 0.334 0.000 1.105 147 L CA 1.198 56.192 54.840 0.256 0.000 0.775 147 L CB -0.150 42.037 42.059 0.212 0.000 0.913 147 L HN 0.351 nan 8.230 nan 0.000 0.440 148 D N -0.320 120.242 120.400 0.270 0.000 2.087 148 D HA -0.191 4.451 4.640 0.003 0.000 0.192 148 D C 2.244 178.797 176.300 0.421 0.000 0.993 148 D CA 1.636 55.833 54.000 0.328 0.000 0.828 148 D CB -0.193 40.736 40.800 0.215 0.000 0.968 148 D HN 0.318 nan 8.370 nan 0.000 0.448 149 A N 0.337 123.338 122.820 0.303 0.000 1.917 149 A HA -0.208 4.113 4.320 0.003 0.000 0.219 149 A C 2.208 180.018 177.584 0.377 0.000 1.182 149 A CA 1.282 53.489 52.037 0.283 0.000 0.633 149 A CB -1.090 18.029 19.000 0.198 0.000 0.819 149 A HN 0.268 nan 8.150 nan 0.000 0.448 150 F N -0.052 120.050 119.950 0.252 0.000 2.113 150 F HA -0.114 4.415 4.527 0.004 0.000 0.297 150 F C 2.591 178.754 175.800 0.604 0.000 1.103 150 F CA 1.676 59.868 58.000 0.320 0.000 1.248 150 F CB -0.096 39.013 39.000 0.181 0.000 0.999 150 F HN 0.075 nan 8.300 nan 0.000 0.475 151 R N -0.894 119.957 120.500 0.584 0.000 2.096 151 R HA -0.181 4.161 4.340 0.003 0.000 0.235 151 R C 1.600 178.002 176.300 0.171 0.000 1.127 151 R CA 1.789 58.145 56.100 0.425 0.000 0.968 151 R CB -0.667 29.687 30.300 0.091 0.000 0.861 151 R HN 0.443 nan 8.270 nan 0.000 0.440 152 H N -2.024 117.191 119.070 0.242 0.000 2.539 152 H HA 0.001 4.559 4.556 0.003 0.000 0.267 152 H C -0.319 175.014 175.328 0.009 0.000 0.982 152 H CA -0.183 55.929 56.048 0.107 0.000 1.146 152 H CB -0.085 29.723 29.762 0.077 0.000 1.382 152 H HN 0.164 nan 8.280 nan 0.000 0.577 153 Y N 2.982 123.239 120.300 -0.070 0.000 2.805 153 Y HA -0.123 4.429 4.550 0.003 0.000 0.331 153 Y C 0.787 176.369 175.900 -0.529 0.000 1.241 153 Y CA -0.216 57.687 58.100 -0.328 0.000 1.546 153 Y CB 0.576 38.733 38.460 -0.505 0.000 1.248 153 Y HN 0.323 nan 8.280 nan 0.000 0.559 154 D N 3.102 122.893 120.400 -1.016 0.000 2.431 154 D HA 0.131 4.773 4.640 0.003 0.000 0.213 154 D C 1.452 177.236 176.300 -0.859 0.000 1.130 154 D CA 0.394 53.945 54.000 -0.750 0.000 0.834 154 D CB 0.045 40.613 40.800 -0.387 0.000 0.985 154 D HN 0.902 nan 8.370 nan 0.000 0.504 155 G N 1.432 109.297 108.800 -1.558 0.000 2.168 155 G HA2 -0.376 3.585 3.960 0.003 0.000 0.263 155 G HA3 -0.376 3.585 3.960 0.003 0.000 0.263 155 G C 1.113 175.857 174.900 -0.261 0.000 0.977 155 G CA 0.365 44.988 45.100 -0.795 0.000 0.659 155 G HN 0.439 nan 8.290 nan 0.000 0.533 156 R N -0.333 119.964 120.500 -0.337 0.000 2.334 156 R HA 0.224 4.566 4.340 0.003 0.000 0.216 156 R C 0.847 177.088 176.300 -0.099 0.000 0.905 156 R CA 0.875 56.881 56.100 -0.157 0.000 1.064 156 R CB 0.544 30.750 30.300 -0.157 0.000 1.046 156 R HN 0.370 nan 8.270 nan 0.000 0.508 157 T N 0.023 114.548 114.554 -0.047 0.000 2.865 157 T HA 0.502 4.854 4.350 0.003 0.000 0.294 157 T C -1.026 173.750 174.700 0.127 0.000 1.119 157 T CA -0.640 61.470 62.100 0.018 0.000 1.007 157 T CB 1.546 70.429 68.868 0.025 0.000 1.225 157 T HN -0.080 nan 8.240 nan 0.000 0.515 158 I N 2.999 123.588 120.570 0.032 0.000 2.342 158 I HA 0.373 4.544 4.170 0.003 0.000 0.291 158 I C 0.248 176.381 176.117 0.026 0.000 1.010 158 I CA -0.631 60.688 61.300 0.032 0.000 1.308 158 I CB 1.075 39.055 38.000 -0.034 0.000 1.400 158 I HN 0.522 nan 8.210 nan 0.000 0.488 159 I N 6.869 127.393 120.570 -0.077 0.000 2.517 159 I HA 0.001 4.173 4.170 0.003 0.000 0.285 159 I C 0.966 177.055 176.117 -0.046 0.000 1.106 159 I CA 0.574 61.776 61.300 -0.164 0.000 1.402 159 I CB 0.434 38.110 38.000 -0.540 0.000 1.399 159 I HN 0.745 nan 8.210 nan 0.000 0.535 160 Q N 5.752 125.551 119.800 -0.001 0.000 2.288 160 Q HA 0.240 4.582 4.340 0.003 0.000 0.256 160 Q C -0.116 175.909 176.000 0.041 0.000 0.835 160 Q CA 0.087 55.912 55.803 0.037 0.000 0.958 160 Q CB 0.968 29.727 28.738 0.036 0.000 1.125 160 Q HN 0.642 nan 8.270 nan 0.000 0.513 161 R N -0.179 120.339 120.500 0.030 0.000 2.869 161 R HA 0.606 4.948 4.340 0.003 0.000 0.263 161 R C -1.483 174.839 176.300 0.037 0.000 1.066 161 R CA -0.844 55.279 56.100 0.038 0.000 0.960 161 R CB 1.059 31.382 30.300 0.038 0.000 1.221 161 R HN -0.231 nan 8.270 nan 0.000 0.474 162 D N 0.239 120.664 120.400 0.041 0.000 2.323 162 D HA 0.220 4.862 4.640 0.003 0.000 0.242 162 D C -1.397 174.927 176.300 0.040 0.000 1.347 162 D CA -0.420 53.604 54.000 0.039 0.000 0.988 162 D CB 0.824 41.640 40.800 0.026 0.000 1.314 162 D HN 0.370 nan 8.370 nan 0.000 0.564 163 N N 2.423 121.151 118.700 0.047 0.000 2.457 163 N HA 0.711 5.453 4.740 0.003 0.000 0.250 163 N C -0.055 175.489 175.510 0.058 0.000 0.982 163 N CA -0.137 52.943 53.050 0.050 0.000 0.941 163 N CB 1.772 40.288 38.487 0.048 0.000 1.120 163 N HN 0.557 nan 8.380 nan 0.000 0.505 164 G N 0.474 109.314 108.800 0.066 0.000 2.342 164 G HA2 0.063 4.024 3.960 0.003 0.000 0.297 164 G HA3 0.063 4.024 3.960 0.003 0.000 0.297 164 G C -0.674 174.308 174.900 0.136 0.000 1.313 164 G CA -0.387 44.767 45.100 0.090 0.000 0.830 164 G HN 0.305 nan 8.290 nan 0.000 0.506 165 Y N 0.071 120.374 120.300 0.004 0.000 2.222 165 Y HA 0.430 4.981 4.550 0.001 0.000 0.290 165 Y C 0.792 176.690 175.900 -0.005 0.000 1.123 165 Y CA 1.189 59.291 58.100 0.005 0.000 1.120 165 Y CB 0.324 38.789 38.460 0.009 0.000 1.060 165 Y HN 0.324 nan 8.280 nan 0.000 0.508 166 Q N 2.353 121.981 119.800 -0.286 0.000 2.337 166 Q HA 0.364 4.706 4.340 0.003 0.000 0.266 166 Q C -2.588 173.261 176.000 -0.252 0.000 1.023 166 Q CA -2.481 53.067 55.803 -0.424 0.000 0.829 166 Q CB 1.621 30.061 28.738 -0.497 0.000 1.306 166 Q HN 0.208 nan 8.270 nan 0.000 0.449 167 P HA 0.148 nan 4.420 nan 0.000 0.275 167 P C -0.627 176.386 177.300 -0.477 0.000 1.227 167 P CA -0.374 62.462 63.100 -0.439 0.000 0.781 167 P CB 0.752 32.046 31.700 -0.676 0.000 0.906 168 N N 2.296 120.781 118.700 -0.358 0.000 2.485 168 N HA 0.198 4.939 4.740 0.003 0.000 0.243 168 N C -0.641 174.733 175.510 -0.227 0.000 0.987 168 N CA -0.321 52.609 53.050 -0.199 0.000 0.940 168 N CB 0.001 38.456 38.487 -0.054 0.000 1.122 168 N HN 0.313 nan 8.380 nan 0.000 0.509 169 Y N 1.195 121.502 120.300 0.013 0.000 2.402 169 Y HA 0.123 4.674 4.550 0.002 0.000 0.333 169 Y C 0.677 176.601 175.900 0.040 0.000 1.076 169 Y CA 0.153 58.260 58.100 0.012 0.000 1.299 169 Y CB 0.354 38.802 38.460 -0.019 0.000 1.197 169 Y HN 0.437 nan 8.280 nan 0.000 0.517 170 H N 1.389 120.494 119.070 0.058 0.000 2.529 170 H HA 0.706 5.264 4.556 0.003 0.000 0.348 170 H C -0.983 174.340 175.328 -0.008 0.000 1.079 170 H CA -0.666 55.365 56.048 -0.028 0.000 1.198 170 H CB 1.231 30.871 29.762 -0.204 0.000 1.521 170 H HN 0.773 nan 8.280 nan 0.000 0.514 171 A N 4.117 126.914 122.820 -0.039 0.000 2.290 171 A HA 0.625 4.947 4.320 0.003 0.000 0.310 171 A C -0.355 177.220 177.584 -0.015 0.000 1.202 171 A CA -0.099 51.949 52.037 0.019 0.000 0.837 171 A CB 0.024 19.053 19.000 0.048 0.000 1.139 171 A HN 0.579 nan 8.150 nan 0.000 0.509 172 V N 0.349 120.252 119.914 -0.018 0.000 3.119 172 V HA 0.693 4.814 4.120 0.003 0.000 0.309 172 V C -0.589 175.475 176.094 -0.050 0.000 1.304 172 V CA -1.275 60.986 62.300 -0.065 0.000 1.057 172 V CB 1.758 33.502 31.823 -0.132 0.000 1.150 172 V HN 0.782 nan 8.190 nan 0.000 0.474 173 N N -0.128 118.538 118.700 -0.057 0.000 2.249 173 N HA 0.573 5.314 4.740 0.003 0.000 0.296 173 N C -1.405 174.086 175.510 -0.033 0.000 1.051 173 N CA -0.397 52.640 53.050 -0.022 0.000 0.815 173 N CB 2.802 41.309 38.487 0.033 0.000 1.487 173 N HN 0.631 nan 8.380 nan 0.000 0.475 174 I N 1.787 122.314 120.570 -0.071 0.000 2.416 174 I HA 0.025 4.196 4.170 0.003 0.000 0.288 174 I C 1.322 177.489 176.117 0.084 0.000 1.051 174 I CA -0.230 61.040 61.300 -0.050 0.000 1.375 174 I CB 0.871 38.706 38.000 -0.275 0.000 1.407 174 I HN 0.417 nan 8.210 nan 0.000 0.516 175 V N 2.682 122.700 119.914 0.173 0.000 3.166 175 V HA 0.748 4.869 4.120 0.003 0.000 0.332 175 V C 0.258 176.453 176.094 0.168 0.000 1.434 175 V CA 0.281 62.685 62.300 0.173 0.000 1.121 175 V CB -0.146 31.797 31.823 0.201 0.000 1.062 175 V HN 0.938 nan 8.190 nan 0.000 0.489 176 G N 0.191 109.147 108.800 0.259 0.000 2.343 176 G HA2 0.502 4.464 3.960 0.003 0.000 0.289 176 G HA3 0.502 4.464 3.960 0.003 0.000 0.289 176 G C -1.521 173.629 174.900 0.418 0.000 1.295 176 G CA 0.035 45.257 45.100 0.204 0.000 0.869 176 G HN 1.500 nan 8.290 nan 0.000 0.522 177 Y N -2.856 117.518 120.300 0.123 0.000 2.662 177 Y HA 0.879 5.431 4.550 0.003 0.000 0.334 177 Y C -0.211 175.514 175.900 -0.292 0.000 1.185 177 Y CA -0.462 57.598 58.100 -0.067 0.000 1.074 177 Y CB 1.100 39.496 38.460 -0.107 0.000 1.330 177 Y HN 1.558 nan 8.280 nan 0.000 0.458 178 S N 0.568 115.978 115.700 -0.483 0.000 2.862 178 S HA 0.593 5.064 4.470 0.003 0.000 0.300 178 S C -2.331 171.897 174.600 -0.619 0.000 1.240 178 S CA -0.421 57.475 58.200 -0.506 0.000 1.025 178 S CB 1.110 64.036 63.200 -0.457 0.000 1.340 178 S HN 1.420 nan 8.310 nan 0.000 0.544 179 N N 0.471 118.989 118.700 -0.303 0.000 2.367 179 N HA 0.638 5.379 4.740 0.003 0.000 0.278 179 N C -1.349 174.283 175.510 0.204 0.000 1.117 179 N CA -0.579 52.465 53.050 -0.010 0.000 0.867 179 N CB 1.765 40.234 38.487 -0.029 0.000 1.649 179 N HN 0.814 nan 8.380 nan 0.000 0.479 180 A N 1.169 124.159 122.820 0.282 0.000 2.486 180 A HA 0.500 4.822 4.320 0.003 0.000 0.300 180 A C -0.304 177.316 177.584 0.061 0.000 1.048 180 A CA -0.436 51.679 52.037 0.130 0.000 0.696 180 A CB 1.127 20.165 19.000 0.064 0.000 1.278 180 A HN 0.825 nan 8.150 nan 0.000 0.405 181 Q N 0.536 120.350 119.800 0.023 0.000 2.435 181 Q HA -0.237 4.105 4.340 0.003 0.000 0.286 181 Q C 1.059 177.070 176.000 0.018 0.000 1.229 181 Q CA 1.750 57.558 55.803 0.009 0.000 0.884 181 Q CB -1.909 26.826 28.738 -0.005 0.000 1.245 181 Q HN 2.606 nan 8.270 nan 0.000 0.488 182 G N -2.443 106.371 108.800 0.023 0.000 2.179 182 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 182 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 182 G C 0.080 174.996 174.900 0.026 0.000 0.977 182 G CA 0.015 45.126 45.100 0.019 0.000 0.641 182 G HN 0.466 nan 8.290 nan 0.000 0.533 183 V N 1.604 121.550 119.914 0.054 0.000 2.409 183 V HA 0.425 4.547 4.120 0.003 0.000 0.291 183 V C -0.432 175.733 176.094 0.118 0.000 1.020 183 V CA -1.193 61.150 62.300 0.072 0.000 0.848 183 V CB 1.739 33.609 31.823 0.079 0.000 0.990 183 V HN 0.226 nan 8.190 nan 0.000 0.430 184 D N 4.353 124.770 120.400 0.028 0.000 2.389 184 D HA 0.363 5.004 4.640 0.003 0.000 0.247 184 D C -0.550 175.749 176.300 -0.002 0.000 1.128 184 D CA 0.618 54.577 54.000 -0.068 0.000 0.884 184 D CB 0.897 41.587 40.800 -0.182 0.000 1.194 184 D HN 0.613 nan 8.370 nan 0.000 0.441 185 Y N -1.283 118.956 120.300 -0.101 0.000 2.562 185 Y HA 0.599 5.151 4.550 0.003 0.000 0.345 185 Y C -1.286 174.639 175.900 0.041 0.000 1.045 185 Y CA -1.641 56.451 58.100 -0.014 0.000 1.028 185 Y CB 0.530 39.084 38.460 0.156 0.000 1.297 185 Y HN 0.270 nan 8.280 nan 0.000 0.463 186 W N 2.926 124.494 121.300 0.447 0.000 2.313 186 W HA 0.661 5.322 4.660 0.003 0.000 0.328 186 W C -0.672 176.183 176.519 0.560 0.000 1.197 186 W CA -0.761 56.806 57.345 0.371 0.000 1.235 186 W CB 1.237 30.852 29.460 0.258 0.000 1.158 186 W HN 0.368 nan 8.180 nan 0.000 0.578 187 I N 4.149 125.149 120.570 0.717 0.000 2.315 187 I HA 0.266 4.438 4.170 0.003 0.000 0.291 187 I C -0.153 176.220 176.117 0.427 0.000 1.006 187 I CA -0.885 60.782 61.300 0.610 0.000 1.265 187 I CB 0.521 38.807 38.000 0.476 0.000 1.387 187 I HN 0.108 nan 8.210 nan 0.000 0.475 188 V N 6.518 126.653 119.914 0.368 0.000 2.604 188 V HA 0.547 4.668 4.120 0.003 0.000 0.305 188 V C -0.411 175.845 176.094 0.270 0.000 1.043 188 V CA -0.757 61.658 62.300 0.192 0.000 0.888 188 V CB 1.898 33.596 31.823 -0.208 0.000 0.995 188 V HN 0.873 nan 8.190 nan 0.000 0.429 189 R N 4.633 125.231 120.500 0.165 0.000 2.221 189 R HA 0.413 4.755 4.340 0.003 0.000 0.327 189 R C -0.530 175.691 176.300 -0.132 0.000 1.033 189 R CA -0.330 55.745 56.100 -0.041 0.000 0.887 189 R CB 0.770 31.097 30.300 0.046 0.000 1.057 189 R HN 0.925 nan 8.270 nan 0.000 0.455 190 N N 0.771 119.334 118.700 -0.229 0.000 2.483 190 N HA 0.203 4.945 4.740 0.003 0.000 0.285 190 N C -0.911 174.417 175.510 -0.303 0.000 1.210 190 N CA -0.564 52.265 53.050 -0.368 0.000 0.931 190 N CB 1.897 39.910 38.487 -0.789 0.000 1.220 190 N HN 0.597 nan 8.380 nan 0.000 0.542 191 S N 0.038 115.544 115.700 -0.323 0.000 2.457 191 S HA 0.270 4.741 4.470 0.003 0.000 0.237 191 S C -0.437 174.110 174.600 -0.089 0.000 1.213 191 S CA -0.646 57.384 58.200 -0.284 0.000 1.218 191 S CB -0.527 62.351 63.200 -0.537 0.000 0.922 191 S HN 0.539 nan 8.310 nan 0.000 0.488 192 W N 2.200 123.301 121.300 -0.332 0.000 2.926 192 W HA 0.462 5.123 4.660 0.002 0.000 0.419 192 W C 0.290 176.744 176.519 -0.109 0.000 0.993 192 W CA -1.094 56.086 57.345 -0.275 0.000 2.025 192 W CB -0.696 28.475 29.460 -0.481 0.000 1.152 192 W HN 0.422 nan 8.180 nan 0.000 0.659 193 D N -1.334 119.116 120.400 0.082 0.000 10.640 193 D HA -0.226 4.416 4.640 0.003 0.000 0.360 193 D C 1.401 177.775 176.300 0.124 0.000 3.073 193 D CA 1.902 55.942 54.000 0.068 0.000 2.519 193 D CB -0.366 40.462 40.800 0.047 0.000 1.179 193 D HN 0.158 nan 8.370 nan 0.000 0.978 194 T N -1.290 113.319 114.554 0.093 0.000 3.085 194 T HA -0.011 4.340 4.350 0.003 0.000 0.263 194 T C 1.441 176.206 174.700 0.109 0.000 1.127 194 T CA 1.563 63.722 62.100 0.099 0.000 1.103 194 T CB -0.152 68.762 68.868 0.077 0.000 0.921 194 T HN 0.343 nan 8.240 nan 0.000 0.510 195 N N -0.261 118.507 118.700 0.113 0.000 2.463 195 N HA 0.153 4.894 4.740 0.003 0.000 0.181 195 N C -0.220 175.360 175.510 0.116 0.000 1.078 195 N CA -0.125 52.976 53.050 0.085 0.000 0.902 195 N CB 0.046 38.566 38.487 0.055 0.000 0.970 195 N HN 0.658 nan 8.380 nan 0.000 0.451 196 W N 1.088 122.400 121.300 0.019 0.000 2.272 196 W HA 0.437 5.099 4.660 0.003 0.000 0.318 196 W C 1.129 177.657 176.519 0.014 0.000 1.255 196 W CA 0.664 58.034 57.345 0.041 0.000 1.200 196 W CB 0.210 29.763 29.460 0.156 0.000 1.170 196 W HN 0.243 nan 8.180 nan 0.000 0.549 197 G N 4.063 112.268 108.800 -0.991 0.000 2.596 197 G HA2 -0.382 3.580 3.960 0.003 0.000 0.295 197 G HA3 -0.382 3.580 3.960 0.003 0.000 0.295 197 G C -0.474 174.168 174.900 -0.430 0.000 1.240 197 G CA 0.641 45.140 45.100 -1.001 0.000 0.985 197 G HN 0.772 nan 8.290 nan 0.000 0.555 198 D N 2.091 122.352 120.400 -0.230 0.000 2.500 198 D HA 0.358 5.000 4.640 0.003 0.000 0.219 198 D C 0.973 177.345 176.300 0.120 0.000 1.137 198 D CA 0.115 54.104 54.000 -0.019 0.000 0.946 198 D CB -1.081 39.794 40.800 0.125 0.000 1.022 198 D HN 0.456 nan 8.370 nan 0.000 0.518 199 N N 3.094 121.849 118.700 0.091 0.000 2.721 199 N HA -0.213 4.528 4.740 0.003 0.000 0.249 199 N C 0.987 176.611 175.510 0.190 0.000 1.072 199 N CA 1.316 54.454 53.050 0.148 0.000 0.710 199 N CB -1.187 37.401 38.487 0.169 0.000 0.993 199 N HN 0.764 nan 8.380 nan 0.000 0.547 200 G N -2.471 106.429 108.800 0.167 0.000 2.213 200 G HA2 -0.316 3.645 3.960 0.003 0.000 0.226 200 G HA3 -0.316 3.645 3.960 0.003 0.000 0.226 200 G C -0.217 174.705 174.900 0.036 0.000 0.992 200 G CA 0.260 45.439 45.100 0.133 0.000 0.632 200 G HN 0.413 nan 8.290 nan 0.000 0.511 201 Y N 0.579 121.001 120.300 0.204 0.000 2.457 201 Y HA 0.646 5.197 4.550 0.003 0.000 0.333 201 Y C 0.917 176.793 175.900 -0.041 0.000 1.119 201 Y CA 0.126 58.300 58.100 0.125 0.000 1.143 201 Y CB 2.125 40.591 38.460 0.010 0.000 1.230 201 Y HN 0.387 nan 8.280 nan 0.000 0.469 202 G N 0.234 109.128 108.800 0.156 0.000 2.642 202 G HA2 0.565 4.527 3.960 0.003 0.000 0.293 202 G HA3 0.565 4.527 3.960 0.003 0.000 0.293 202 G C -2.420 172.439 174.900 -0.068 0.000 1.341 202 G CA -0.718 44.369 45.100 -0.021 0.000 0.916 202 G HN 0.370 nan 8.290 nan 0.000 0.474 203 Y N -0.134 120.405 120.300 0.398 0.000 2.326 203 Y HA 0.601 5.153 4.550 0.003 0.000 0.331 203 Y C -0.655 175.396 175.900 0.253 0.000 0.962 203 Y CA -1.201 57.108 58.100 0.348 0.000 1.167 203 Y CB 1.669 40.087 38.460 -0.070 0.000 1.148 203 Y HN 0.339 nan 8.280 nan 0.000 0.463 204 F N 1.717 121.905 119.950 0.397 0.000 2.493 204 F HA 0.684 5.213 4.527 0.002 0.000 0.329 204 F C 0.460 176.472 175.800 0.355 0.000 1.126 204 F CA -1.372 56.819 58.000 0.318 0.000 0.937 204 F CB 1.472 40.686 39.000 0.357 0.000 1.146 204 F HN 0.621 nan 8.300 nan 0.000 0.442 205 A N 2.634 125.668 122.820 0.358 0.000 2.565 205 A HA 0.481 4.803 4.320 0.003 0.000 0.237 205 A C 0.086 177.797 177.584 0.211 0.000 1.053 205 A CA 0.243 52.422 52.037 0.237 0.000 0.755 205 A CB -0.184 18.907 19.000 0.152 0.000 0.980 205 A HN 0.886 nan 8.150 nan 0.000 0.506 206 A N 2.519 125.317 122.820 -0.037 0.000 2.281 206 A HA 0.649 4.970 4.320 0.003 0.000 0.329 206 A C 0.800 178.340 177.584 -0.073 0.000 1.122 206 A CA -0.227 51.646 52.037 -0.274 0.000 0.850 206 A CB 0.226 18.608 19.000 -1.029 0.000 1.207 206 A HN 1.327 nan 8.150 nan 0.000 0.495 207 N N -1.282 117.430 118.700 0.020 0.000 2.863 207 N HA -0.192 4.550 4.740 0.003 0.000 0.245 207 N C 0.386 175.926 175.510 0.049 0.000 1.001 207 N CA 1.733 54.797 53.050 0.024 0.000 0.901 207 N CB -1.497 36.957 38.487 -0.056 0.000 1.124 207 N HN 1.040 nan 8.380 nan 0.000 0.582 208 I N -3.993 116.629 120.570 0.087 0.000 4.009 208 I HA 0.294 4.466 4.170 0.003 0.000 0.331 208 I C 0.123 176.299 176.117 0.098 0.000 1.462 208 I CA -0.063 61.284 61.300 0.078 0.000 1.117 208 I CB 0.490 38.533 38.000 0.072 0.000 1.091 208 I HN -0.171 nan 8.210 nan 0.000 0.410 209 D N 2.317 122.793 120.400 0.128 0.000 2.686 209 D HA -0.219 4.423 4.640 0.003 0.000 0.235 209 D C -0.083 176.295 176.300 0.131 0.000 1.160 209 D CA 0.549 54.621 54.000 0.120 0.000 0.645 209 D CB -0.805 40.034 40.800 0.064 0.000 1.039 209 D HN 0.493 nan 8.370 nan 0.000 0.423 210 L N 0.622 121.955 121.223 0.183 0.000 2.499 210 L HA 0.140 4.482 4.340 0.003 0.000 0.273 210 L C 1.185 178.163 176.870 0.180 0.000 1.195 210 L CA 0.699 55.651 54.840 0.187 0.000 0.882 210 L CB -0.029 42.185 42.059 0.258 0.000 1.133 210 L HN 0.419 nan 8.230 nan 0.000 0.483 211 M N 5.589 125.264 119.600 0.125 0.000 2.436 211 M HA -0.353 4.129 4.480 0.003 0.000 0.197 211 M C 0.681 177.038 176.300 0.095 0.000 0.442 211 M CA 1.145 56.496 55.300 0.084 0.000 0.473 211 M CB -1.422 31.231 32.600 0.089 0.000 1.685 211 M HN 0.868 nan 8.290 nan 0.000 0.835 212 M N -3.076 116.586 119.600 0.103 0.000 2.856 212 M HA -0.288 4.194 4.480 0.003 0.000 0.189 212 M C 0.831 177.178 176.300 0.078 0.000 0.612 212 M CA 1.283 56.645 55.300 0.104 0.000 0.673 212 M CB -1.763 30.951 32.600 0.190 0.000 2.440 212 M HN 0.647 nan 8.290 nan 0.000 0.437 213 I N 0.718 121.327 120.570 0.065 0.000 2.454 213 I HA -0.240 3.932 4.170 0.003 0.000 0.254 213 I C 1.708 177.765 176.117 -0.099 0.000 1.156 213 I CA 1.922 63.207 61.300 -0.024 0.000 1.433 213 I CB 0.129 38.097 38.000 -0.052 0.000 1.082 213 I HN 0.365 nan 8.210 nan 0.000 0.432 214 E N 0.062 120.238 120.200 -0.039 0.000 2.479 214 E HA -0.057 4.295 4.350 0.003 0.000 0.193 214 E C 1.519 178.034 176.600 -0.143 0.000 1.049 214 E CA 0.063 56.416 56.400 -0.077 0.000 0.870 214 E CB 0.267 29.997 29.700 0.050 0.000 0.944 214 E HN 0.533 nan 8.360 nan 0.000 0.492 215 E N -0.355 119.728 120.200 -0.195 0.000 2.190 215 E HA -0.036 4.316 4.350 0.003 0.000 0.191 215 E C -0.221 176.000 176.600 -0.632 0.000 0.978 215 E CA 0.653 56.783 56.400 -0.450 0.000 0.839 215 E CB 0.353 29.696 29.700 -0.595 0.000 0.787 215 E HN 0.291 nan 8.360 nan 0.000 0.473 216 Y N 0.312 120.554 120.300 -0.096 0.000 2.584 216 Y HA 0.305 4.856 4.550 0.002 0.000 0.358 216 Y C -2.546 173.117 175.900 -0.395 0.000 1.028 216 Y CA -2.495 55.479 58.100 -0.210 0.000 1.148 216 Y CB 1.111 39.542 38.460 -0.048 0.000 1.126 216 Y HN -0.042 nan 8.280 nan 0.000 0.658 217 P HA 0.320 nan 4.420 nan 0.000 0.300 217 P C -1.326 175.752 177.300 -0.370 0.000 1.326 217 P CA -0.669 62.267 63.100 -0.274 0.000 0.844 217 P CB 0.963 32.552 31.700 -0.185 0.000 0.992 218 Y N 0.810 121.164 120.300 0.089 0.000 2.376 218 Y HA 0.538 5.090 4.550 0.002 0.000 0.340 218 Y C 0.038 176.009 175.900 0.118 0.000 0.965 218 Y CA -1.117 57.067 58.100 0.140 0.000 1.078 218 Y CB 1.817 40.389 38.460 0.188 0.000 1.193 218 Y HN 0.033 nan 8.280 nan 0.000 0.452 219 V N 4.449 124.532 119.914 0.282 0.000 2.495 219 V HA 0.495 4.617 4.120 0.003 0.000 0.298 219 V C -0.380 175.844 176.094 0.217 0.000 1.031 219 V CA -1.023 61.392 62.300 0.191 0.000 0.871 219 V CB 1.732 33.628 31.823 0.123 0.000 0.988 219 V HN 0.636 nan 8.190 nan 0.000 0.432 220 V N 3.947 123.963 119.914 0.170 0.000 2.567 220 V HA 0.667 4.788 4.120 0.003 0.000 0.289 220 V C -0.344 175.792 176.094 0.071 0.000 1.049 220 V CA -0.379 62.006 62.300 0.141 0.000 0.969 220 V CB 1.383 33.270 31.823 0.107 0.000 0.995 220 V HN 0.668 nan 8.190 nan 0.000 0.471 221 I N 5.114 125.705 120.570 0.035 0.000 2.411 221 I HA 0.389 4.561 4.170 0.003 0.000 0.284 221 I C 0.145 176.196 176.117 -0.110 0.000 1.012 221 I CA -0.378 60.886 61.300 -0.061 0.000 1.119 221 I CB 1.477 39.452 38.000 -0.042 0.000 1.261 221 I HN 0.566 nan 8.210 nan 0.000 0.448 222 L N 0.000 121.088 121.223 -0.224 0.000 2.949 222 L HA 0.000 4.342 4.340 0.003 0.000 0.249 222 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 222 L CB 0.000 41.815 42.059 -0.407 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502