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 1knz_1_M DATA FIRST_RESID 7 DATA SEQUENCE TQQMAVSIIN SSFEAAVVAA TSALENMGIE YDYQDIYSRV KNKFDFVMDD DATA SEQUENCE SGVKNNPIGK AITIDQALNN KFGSAIRNRN WLADTSRPAK LDEDVNKLRM DATA SEQUENCE MLXXXGIDQK MRVLNACFSV KRIPGKSSSI IKCTKLMRDK LERGEVEVDD DATA SEQUENCE SFVDEKM 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.701 174.700 0.001 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 7 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 8 Q N 1.321 121.119 119.800 -0.004 0.000 2.084 8 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 8 Q C 1.984 177.986 176.000 0.004 0.000 0.978 8 Q CA 1.815 57.616 55.803 -0.002 0.000 0.844 8 Q CB -0.087 28.645 28.738 -0.009 0.000 0.898 8 Q HN 0.598 nan 8.270 nan 0.000 0.426 9 Q N -0.234 119.569 119.800 0.005 0.000 2.124 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 9 Q C 2.167 178.176 176.000 0.015 0.000 0.977 9 Q CA 1.599 57.407 55.803 0.010 0.000 0.850 9 Q CB -0.096 28.647 28.738 0.007 0.000 0.901 9 Q HN 0.498 nan 8.270 nan 0.000 0.429 10 M N 0.131 119.739 119.600 0.014 0.000 2.132 10 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 10 M C 2.399 178.714 176.300 0.025 0.000 1.065 10 M CA 1.371 56.682 55.300 0.019 0.000 1.122 10 M CB -0.344 32.265 32.600 0.016 0.000 1.365 10 M HN 0.256 nan 8.290 nan 0.000 0.411 11 A N 0.023 122.856 122.820 0.022 0.000 1.883 11 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 11 A C 2.222 179.830 177.584 0.039 0.000 1.186 11 A CA 1.792 53.846 52.037 0.028 0.000 0.624 11 A CB -1.091 17.920 19.000 0.019 0.000 0.822 11 A HN 0.296 nan 8.150 nan 0.000 0.444 12 V N -0.328 119.606 119.914 0.034 0.000 2.287 12 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 12 V C 2.835 178.960 176.094 0.050 0.000 1.053 12 V CA 2.433 64.758 62.300 0.041 0.000 1.027 12 V CB -0.916 30.925 31.823 0.029 0.000 0.646 12 V HN 0.686 nan 8.190 nan 0.000 0.447 13 S N -0.449 115.275 115.700 0.041 0.000 2.359 13 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 13 S C 1.919 176.549 174.600 0.050 0.000 1.035 13 S CA 1.990 60.215 58.200 0.042 0.000 1.018 13 S CB -0.391 62.828 63.200 0.032 0.000 0.876 13 S HN 0.507 nan 8.310 nan 0.000 0.448 14 I N 1.075 121.676 120.570 0.052 0.000 2.226 14 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 14 I C 2.201 178.372 176.117 0.090 0.000 1.100 14 I CA 1.320 62.656 61.300 0.060 0.000 1.374 14 I CB -0.401 37.632 38.000 0.054 0.000 1.057 14 I HN 0.344 nan 8.210 nan 0.000 0.413 15 I N 0.741 121.378 120.570 0.112 0.000 2.163 15 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 15 I C 2.144 178.362 176.117 0.169 0.000 1.085 15 I CA 1.657 63.074 61.300 0.195 0.000 1.347 15 I CB -0.519 37.596 38.000 0.192 0.000 1.044 15 I HN 0.276 nan 8.210 nan 0.000 0.408 16 N N 0.379 119.137 118.700 0.096 0.000 2.120 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 16 N C 1.944 177.482 175.510 0.046 0.000 1.024 16 N CA 1.471 54.559 53.050 0.064 0.000 0.852 16 N CB -0.163 38.369 38.487 0.074 0.000 1.003 16 N HN 0.157 nan 8.380 nan 0.000 0.424 17 S N -0.617 115.108 115.700 0.041 0.000 2.400 17 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 17 S C 2.016 176.609 174.600 -0.012 0.000 1.025 17 S CA 1.178 59.386 58.200 0.013 0.000 0.993 17 S CB -0.494 62.721 63.200 0.024 0.000 0.808 17 S HN 0.427 nan 8.310 nan 0.000 0.478 18 S N 1.084 116.804 115.700 0.033 0.000 2.368 18 S HA -0.139 4.330 4.470 -0.000 0.000 0.225 18 S C 1.658 176.219 174.600 -0.065 0.000 1.030 18 S CA 1.212 59.455 58.200 0.072 0.000 0.999 18 S CB -0.523 62.828 63.200 0.252 0.000 0.844 18 S HN 0.505 nan 8.310 nan 0.000 0.459 19 F N 2.237 121.875 119.950 -0.520 0.000 2.102 19 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 19 F C 2.167 177.741 175.800 -0.376 0.000 1.105 19 F CA 2.039 59.512 58.000 -0.879 0.000 1.239 19 F CB -0.840 37.461 39.000 -1.164 0.000 0.991 19 F HN 0.297 nan 8.300 nan 0.000 0.474 20 E N 0.220 120.090 120.200 -0.549 0.000 2.118 20 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 20 E C 2.366 178.772 176.600 -0.324 0.000 0.992 20 E CA 1.013 57.129 56.400 -0.474 0.000 0.804 20 E CB -0.392 29.206 29.700 -0.171 0.000 0.741 20 E HN 0.529 nan 8.360 nan 0.000 0.458 21 A N 1.378 124.072 122.820 -0.209 0.000 1.873 21 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 21 A C 2.391 179.899 177.584 -0.127 0.000 1.186 21 A CA 1.605 53.571 52.037 -0.117 0.000 0.616 21 A CB -0.590 18.382 19.000 -0.047 0.000 0.823 21 A HN 0.299 nan 8.150 nan 0.000 0.442 22 A N -0.512 122.219 122.820 -0.147 0.000 1.933 22 A HA -0.001 4.318 4.320 -0.000 0.000 0.218 22 A C 2.230 179.715 177.584 -0.166 0.000 1.175 22 A CA 1.857 53.837 52.037 -0.095 0.000 0.628 22 A CB -0.888 18.118 19.000 0.009 0.000 0.814 22 A HN 0.383 nan 8.150 nan 0.000 0.444 23 V N -0.405 119.313 119.914 -0.326 0.000 2.270 23 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 23 V C 2.560 178.570 176.094 -0.141 0.000 1.043 23 V CA 1.969 64.097 62.300 -0.287 0.000 1.014 23 V CB -0.939 30.623 31.823 -0.436 0.000 0.645 23 V HN 0.364 nan 8.190 nan 0.000 0.447 24 V N 0.522 120.367 119.914 -0.115 0.000 2.392 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 24 V C 2.707 178.767 176.094 -0.055 0.000 1.059 24 V CA 2.050 64.320 62.300 -0.050 0.000 1.051 24 V CB -1.297 30.501 31.823 -0.042 0.000 0.658 24 V HN 0.557 nan 8.190 nan 0.000 0.455 25 A N 0.092 122.871 122.820 -0.067 0.000 1.858 25 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 25 A C 2.462 180.005 177.584 -0.069 0.000 1.190 25 A CA 2.243 54.249 52.037 -0.052 0.000 0.617 25 A CB -0.933 18.043 19.000 -0.040 0.000 0.827 25 A HN 0.566 nan 8.150 nan 0.000 0.443 26 A N -1.494 121.270 122.820 -0.093 0.000 1.851 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 26 A C 2.412 179.875 177.584 -0.202 0.000 1.195 26 A CA 2.630 54.593 52.037 -0.124 0.000 0.622 26 A CB -1.525 17.398 19.000 -0.128 0.000 0.831 26 A HN 0.471 nan 8.150 nan 0.000 0.444 27 T N 0.004 114.412 114.554 -0.243 0.000 2.720 27 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 27 T C 2.130 176.701 174.700 -0.214 0.000 1.037 27 T CA 2.662 64.518 62.100 -0.407 0.000 1.144 27 T CB -0.467 68.312 68.868 -0.149 0.000 0.864 27 T HN 0.767 nan 8.240 nan 0.000 0.444 28 S N 0.339 115.998 115.700 -0.069 0.000 2.489 28 S HA 0.281 4.751 4.470 -0.000 0.000 0.228 28 S C 2.298 176.895 174.600 -0.005 0.000 0.995 28 S CA 0.788 58.989 58.200 0.002 0.000 0.934 28 S CB -0.325 62.880 63.200 0.008 0.000 0.771 28 S HN 0.553 nan 8.310 nan 0.000 0.522 29 A N 2.224 125.018 122.820 -0.044 0.000 1.897 29 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 29 A C 2.174 179.751 177.584 -0.013 0.000 1.181 29 A CA 0.967 52.988 52.037 -0.027 0.000 0.620 29 A CB -0.621 18.355 19.000 -0.039 0.000 0.821 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 L N 0.149 121.342 121.223 -0.051 0.000 2.017 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 30 L C 2.449 179.395 176.870 0.127 0.000 1.073 30 L CA 2.377 57.229 54.840 0.019 0.000 0.745 30 L CB -1.575 40.457 42.059 -0.044 0.000 0.894 30 L HN 0.696 nan 8.230 nan 0.000 0.432 31 E N 0.135 120.442 120.200 0.179 0.000 2.077 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 31 E C 1.917 178.573 176.600 0.094 0.000 0.989 31 E CA 1.494 58.004 56.400 0.183 0.000 0.800 31 E CB -0.038 29.784 29.700 0.203 0.000 0.746 31 E HN 0.397 nan 8.360 nan 0.000 0.452 32 N N -0.388 118.350 118.700 0.064 0.000 2.453 32 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 32 N C 1.198 176.730 175.510 0.036 0.000 1.041 32 N CA 0.916 53.991 53.050 0.041 0.000 0.900 32 N CB 0.084 38.588 38.487 0.028 0.000 0.961 32 N HN 0.227 nan 8.380 nan 0.000 0.443 33 M N -1.201 118.425 119.600 0.043 0.000 2.383 33 M HA 0.263 4.743 4.480 -0.000 0.000 0.247 33 M C 0.773 177.099 176.300 0.043 0.000 1.117 33 M CA 0.200 55.521 55.300 0.036 0.000 0.995 33 M CB 0.468 33.086 32.600 0.030 0.000 1.480 33 M HN 0.177 nan 8.290 nan 0.000 0.485 34 G N 2.400 111.231 108.800 0.053 0.000 2.249 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 34 G C -0.148 174.787 174.900 0.058 0.000 1.036 34 G CA 0.036 45.166 45.100 0.049 0.000 0.824 34 G HN 0.517 nan 8.290 nan 0.000 0.504 35 I N 0.615 121.239 120.570 0.089 0.000 2.378 35 I HA 0.617 4.786 4.170 -0.000 0.000 0.291 35 I C 0.790 177.004 176.117 0.162 0.000 0.992 35 I CA -0.294 61.068 61.300 0.103 0.000 1.154 35 I CB 1.366 39.424 38.000 0.097 0.000 1.315 35 I HN 0.348 nan 8.210 nan 0.000 0.448 36 E N 6.402 126.664 120.200 0.104 0.000 2.392 36 E HA 0.445 4.795 4.350 -0.000 0.000 0.259 36 E C -1.067 175.629 176.600 0.161 0.000 1.108 36 E CA 0.070 56.504 56.400 0.056 0.000 0.916 36 E CB 1.093 30.795 29.700 0.003 0.000 0.989 36 E HN 0.599 nan 8.360 nan 0.000 0.432 37 Y N -1.814 118.507 120.300 0.035 0.000 2.687 37 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 37 Y C -1.358 174.577 175.900 0.057 0.000 1.189 37 Y CA -1.379 56.745 58.100 0.041 0.000 1.097 37 Y CB 1.209 39.695 38.460 0.044 0.000 1.342 37 Y HN 0.490 nan 8.280 nan 0.000 0.461 38 D N 1.872 122.405 120.400 0.222 0.000 2.280 38 D HA 0.081 4.721 4.640 -0.000 0.000 0.236 38 D C 0.337 176.840 176.300 0.338 0.000 1.082 38 D CA -0.342 53.754 54.000 0.159 0.000 0.834 38 D CB 1.095 41.957 40.800 0.104 0.000 1.100 38 D HN 0.755 nan 8.370 nan 0.000 0.486 39 Y N 4.386 124.822 120.300 0.226 0.000 2.002 39 Y HA -0.352 4.198 4.550 -0.000 0.000 0.268 39 Y C 2.042 178.074 175.900 0.220 0.000 1.177 39 Y CA 2.073 60.339 58.100 0.276 0.000 1.111 39 Y CB -0.084 38.463 38.460 0.145 0.000 0.952 39 Y HN 0.469 nan 8.280 nan 0.000 0.491 40 Q N 0.005 119.813 119.800 0.014 0.000 2.152 40 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 40 Q C 1.986 177.990 176.000 0.007 0.000 0.985 40 Q CA 2.008 57.776 55.803 -0.058 0.000 0.863 40 Q CB -0.817 27.946 28.738 0.042 0.000 0.904 40 Q HN 0.695 nan 8.270 nan 0.000 0.422 41 D N 0.349 120.781 120.400 0.055 0.000 2.078 41 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 41 D C 1.899 178.221 176.300 0.037 0.000 0.990 41 D CA 1.153 55.189 54.000 0.060 0.000 0.827 41 D CB -0.220 40.632 40.800 0.087 0.000 0.975 41 D HN 0.215 nan 8.370 nan 0.000 0.451 42 I N -0.441 120.149 120.570 0.034 0.000 2.361 42 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 42 I C 2.000 178.077 176.117 -0.067 0.000 1.133 42 I CA 0.713 61.993 61.300 -0.033 0.000 1.413 42 I CB -0.387 37.550 38.000 -0.104 0.000 1.073 42 I HN 0.174 nan 8.210 nan 0.000 0.424 43 Y N 1.056 121.196 120.300 -0.266 0.000 2.145 43 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 43 Y C 2.954 178.833 175.900 -0.035 0.000 1.145 43 Y CA 2.019 59.961 58.100 -0.263 0.000 1.148 43 Y CB -0.244 37.886 38.460 -0.551 0.000 0.981 43 Y HN 0.053 nan 8.280 nan 0.000 0.507 44 S N -0.222 115.534 115.700 0.094 0.000 2.382 44 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 44 S C 2.131 176.736 174.600 0.007 0.000 1.027 44 S CA 1.412 59.649 58.200 0.062 0.000 0.991 44 S CB -0.263 62.982 63.200 0.075 0.000 0.823 44 S HN 0.520 nan 8.310 nan 0.000 0.469 45 R N 0.027 120.528 120.500 0.002 0.000 2.073 45 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 45 R C 2.273 178.582 176.300 0.015 0.000 1.134 45 R CA 1.689 57.790 56.100 0.002 0.000 0.952 45 R CB -0.602 29.696 30.300 -0.003 0.000 0.850 45 R HN 0.317 nan 8.270 nan 0.000 0.433 46 V N 1.528 121.448 119.914 0.010 0.000 2.490 46 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 46 V C 2.424 178.625 176.094 0.178 0.000 1.061 46 V CA 1.463 63.807 62.300 0.074 0.000 1.064 46 V CB -0.444 31.383 31.823 0.007 0.000 0.670 46 V HN 0.251 nan 8.190 nan 0.000 0.461 47 K N 0.403 120.857 120.400 0.090 0.000 2.025 47 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 47 K C 2.054 178.642 176.600 -0.020 0.000 1.049 47 K CA 1.297 57.524 56.287 -0.100 0.000 0.933 47 K CB -0.452 31.864 32.500 -0.306 0.000 0.714 47 K HN 0.430 nan 8.250 nan 0.000 0.438 48 N N 1.442 120.147 118.700 0.007 0.000 2.069 48 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 48 N C 1.831 177.396 175.510 0.092 0.000 1.031 48 N CA 1.322 54.391 53.050 0.032 0.000 0.852 48 N CB -0.144 38.347 38.487 0.006 0.000 1.018 48 N HN 0.224 nan 8.380 nan 0.000 0.423 49 K N 0.364 120.826 120.400 0.103 0.000 2.001 49 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 49 K C 2.070 178.778 176.600 0.180 0.000 1.048 49 K CA 0.930 57.301 56.287 0.140 0.000 0.932 49 K CB -0.512 32.055 32.500 0.112 0.000 0.715 49 K HN 0.039 nan 8.250 nan 0.000 0.437 50 F N 1.746 121.728 119.950 0.053 0.000 2.095 50 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 50 F C 1.631 177.425 175.800 -0.009 0.000 1.104 50 F CA 2.074 60.097 58.000 0.038 0.000 1.232 50 F CB -0.212 38.835 39.000 0.078 0.000 0.987 50 F HN 0.183 nan 8.300 nan 0.000 0.475 51 D N -0.236 120.281 120.400 0.195 0.000 2.097 51 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 51 D C 2.018 178.333 176.300 0.024 0.000 0.989 51 D CA 1.448 55.498 54.000 0.083 0.000 0.827 51 D CB -0.726 40.107 40.800 0.054 0.000 0.966 51 D HN 0.353 nan 8.370 nan 0.000 0.456 52 F N 1.082 121.002 119.950 -0.050 0.000 2.146 52 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 52 F C 2.154 177.900 175.800 -0.090 0.000 1.096 52 F CA 0.915 58.880 58.000 -0.057 0.000 1.275 52 F CB -0.270 38.708 39.000 -0.037 0.000 1.008 52 F HN -0.210 nan 8.300 nan 0.000 0.480 53 V N 0.507 120.370 119.914 -0.086 0.000 2.261 53 V HA -0.382 3.738 4.120 -0.000 0.000 0.246 53 V C 2.983 178.883 176.094 -0.324 0.000 1.047 53 V CA 2.741 64.916 62.300 -0.208 0.000 1.015 53 V CB -1.337 30.404 31.823 -0.137 0.000 0.642 53 V HN 0.489 nan 8.190 nan 0.000 0.446 54 M N 0.114 119.482 119.600 -0.385 0.000 2.159 54 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 54 M C 1.949 178.097 176.300 -0.255 0.000 1.063 54 M CA 2.898 57.980 55.300 -0.363 0.000 1.110 54 M CB -1.264 31.063 32.600 -0.454 0.000 1.374 54 M HN 0.600 nan 8.290 nan 0.000 0.411 55 D N -0.438 119.809 120.400 -0.255 0.000 2.106 55 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 55 D C 1.845 177.970 176.300 -0.293 0.000 0.977 55 D CA 1.694 55.560 54.000 -0.223 0.000 0.844 55 D CB -0.480 40.217 40.800 -0.173 0.000 1.002 55 D HN 0.595 nan 8.370 nan 0.000 0.461 56 D N -0.561 119.539 120.400 -0.501 0.000 2.149 56 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 56 D C 1.913 178.016 176.300 -0.328 0.000 0.990 56 D CA 2.085 55.759 54.000 -0.544 0.000 0.839 56 D CB -0.236 39.891 40.800 -1.122 0.000 0.948 56 D HN 0.226 nan 8.370 nan 0.000 0.460 57 S N -1.360 114.164 115.700 -0.294 0.000 2.481 57 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 57 S C 2.002 176.515 174.600 -0.145 0.000 0.996 57 S CA 0.899 58.986 58.200 -0.188 0.000 0.942 57 S CB -0.397 62.700 63.200 -0.172 0.000 0.768 57 S HN 0.571 nan 8.310 nan 0.000 0.520 58 G N 0.182 108.889 108.800 -0.155 0.000 2.162 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 58 G C 0.655 175.493 174.900 -0.103 0.000 0.976 58 G CA 0.344 45.374 45.100 -0.117 0.000 0.655 58 G HN 0.651 nan 8.290 nan 0.000 0.533 59 V N 0.175 120.019 119.914 -0.117 0.000 2.871 59 V HA 0.012 4.132 4.120 -0.000 0.000 0.256 59 V C 2.634 178.675 176.094 -0.088 0.000 1.082 59 V CA 2.573 64.815 62.300 -0.098 0.000 1.105 59 V CB 0.140 31.897 31.823 -0.110 0.000 0.713 59 V HN 0.556 nan 8.190 nan 0.000 0.473 60 K N 0.532 120.872 120.400 -0.100 0.000 2.025 60 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 60 K C 2.026 178.595 176.600 -0.052 0.000 1.049 60 K CA 1.585 57.831 56.287 -0.067 0.000 0.933 60 K CB -0.104 32.356 32.500 -0.066 0.000 0.714 60 K HN 0.380 nan 8.250 nan 0.000 0.438 61 N N 1.335 119.997 118.700 -0.063 0.000 2.149 61 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 61 N C 1.456 176.930 175.510 -0.060 0.000 1.019 61 N CA 1.014 54.029 53.050 -0.058 0.000 0.857 61 N CB -0.609 37.839 38.487 -0.065 0.000 0.997 61 N HN 0.360 nan 8.380 nan 0.000 0.426 62 N N 0.667 119.328 118.700 -0.064 0.000 2.025 62 N HA -0.098 4.642 4.740 -0.000 0.000 0.194 62 N C -1.065 174.415 175.510 -0.050 0.000 1.044 62 N CA 1.365 54.376 53.050 -0.065 0.000 0.851 62 N CB -0.479 37.974 38.487 -0.057 0.000 1.036 62 N HN 0.119 nan 8.380 nan 0.000 0.422 63 P HA -0.017 nan 4.420 nan 0.000 0.215 63 P C 1.583 178.873 177.300 -0.016 0.000 1.157 63 P CA 0.936 64.027 63.100 -0.016 0.000 0.859 63 P CB 0.070 31.768 31.700 -0.002 0.000 0.786 64 I N -0.772 119.787 120.570 -0.018 0.000 2.208 64 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 64 I C 2.409 178.510 176.117 -0.027 0.000 1.097 64 I CA 1.854 63.144 61.300 -0.017 0.000 1.363 64 I CB -1.098 36.892 38.000 -0.017 0.000 1.051 64 I HN 0.030 nan 8.210 nan 0.000 0.413 65 G N 0.708 109.484 108.800 -0.040 0.000 2.421 65 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 65 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 65 G C 1.725 176.596 174.900 -0.049 0.000 1.171 65 G CA 0.640 45.710 45.100 -0.051 0.000 0.775 65 G HN 0.313 nan 8.290 nan 0.000 0.543 66 K N 0.591 120.964 120.400 -0.045 0.000 2.057 66 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 66 K C 2.949 179.537 176.600 -0.020 0.000 1.049 66 K CA 0.957 57.223 56.287 -0.034 0.000 0.931 66 K CB -0.243 32.244 32.500 -0.021 0.000 0.714 66 K HN 0.263 nan 8.250 nan 0.000 0.440 67 A N 1.548 124.358 122.820 -0.016 0.000 1.908 67 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 67 A C 2.116 179.689 177.584 -0.019 0.000 1.181 67 A CA 1.433 53.463 52.037 -0.011 0.000 0.627 67 A CB -0.660 18.337 19.000 -0.006 0.000 0.818 67 A HN 0.200 nan 8.150 nan 0.000 0.445 68 I N -0.768 119.787 120.570 -0.026 0.000 2.286 68 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 68 I C 2.501 178.595 176.117 -0.039 0.000 1.115 68 I CA 1.652 62.932 61.300 -0.032 0.000 1.392 68 I CB -0.645 37.334 38.000 -0.035 0.000 1.065 68 I HN 0.241 nan 8.210 nan 0.000 0.418 69 T N 1.169 115.700 114.554 -0.037 0.000 2.788 69 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 69 T C 1.891 176.570 174.700 -0.036 0.000 1.044 69 T CA 1.282 63.360 62.100 -0.037 0.000 1.139 69 T CB -0.157 68.693 68.868 -0.029 0.000 0.867 69 T HN 0.259 nan 8.240 nan 0.000 0.454 70 I N 0.792 121.346 120.570 -0.026 0.000 2.286 70 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 70 I C 2.357 178.446 176.117 -0.048 0.000 1.104 70 I CA 0.994 62.280 61.300 -0.023 0.000 1.397 70 I CB -0.300 37.697 38.000 -0.005 0.000 1.072 70 I HN 0.131 nan 8.210 nan 0.000 0.417 71 D N 0.805 121.177 120.400 -0.046 0.000 2.104 71 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 71 D C 2.242 178.488 176.300 -0.090 0.000 0.994 71 D CA 1.400 55.367 54.000 -0.055 0.000 0.830 71 D CB -0.262 40.512 40.800 -0.043 0.000 0.959 71 D HN 0.436 nan 8.370 nan 0.000 0.452 72 Q N 0.373 120.115 119.800 -0.097 0.000 2.061 72 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 72 Q C 2.278 178.131 176.000 -0.244 0.000 0.984 72 Q CA 1.473 57.194 55.803 -0.135 0.000 0.846 72 Q CB -0.193 28.482 28.738 -0.105 0.000 0.902 72 Q HN 0.215 nan 8.270 nan 0.000 0.421 73 A N 0.945 123.615 122.820 -0.251 0.000 1.978 73 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 73 A C 2.024 179.308 177.584 -0.500 0.000 1.170 73 A CA 1.133 52.887 52.037 -0.473 0.000 0.636 73 A CB -0.617 18.285 19.000 -0.164 0.000 0.810 73 A HN 0.306 nan 8.150 nan 0.000 0.448 74 L N -0.365 120.718 121.223 -0.234 0.000 2.376 74 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 74 L C 1.893 178.668 176.870 -0.159 0.000 1.133 74 L CA 0.752 55.503 54.840 -0.148 0.000 0.816 74 L CB -0.267 41.749 42.059 -0.072 0.000 0.933 74 L HN 0.464 nan 8.230 nan 0.000 0.449 75 N N 0.387 118.967 118.700 -0.199 0.000 2.276 75 N HA -0.065 4.675 4.740 -0.000 0.000 0.212 75 N C -0.044 175.345 175.510 -0.202 0.000 1.127 75 N CA 0.097 53.056 53.050 -0.151 0.000 0.834 75 N CB 0.201 38.620 38.487 -0.113 0.000 1.014 75 N HN 0.233 nan 8.380 nan 0.000 0.491 76 N N 0.529 119.006 118.700 -0.371 0.000 2.818 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 76 N C -1.109 174.137 175.510 -0.440 0.000 1.108 76 N CA 0.700 53.484 53.050 -0.442 0.000 0.745 76 N CB -1.052 37.394 38.487 -0.070 0.000 1.104 76 N HN 0.486 nan 8.380 nan 0.000 0.557 77 K N 0.266 120.351 120.400 -0.524 0.000 2.533 77 K HA 0.254 4.574 4.320 -0.000 0.000 0.207 77 K C 0.250 176.685 176.600 -0.274 0.000 1.052 77 K CA -0.361 55.774 56.287 -0.254 0.000 1.030 77 K CB -0.074 32.338 32.500 -0.147 0.000 1.522 77 K HN 0.012 nan 8.250 nan 0.000 0.543 78 F N 0.200 120.150 119.950 0.001 0.000 2.802 78 F HA 0.038 4.565 4.527 0.001 0.000 0.300 78 F C 2.121 177.922 175.800 0.003 0.000 1.168 78 F CA -0.067 57.934 58.000 0.003 0.000 1.433 78 F CB -0.216 38.788 39.000 0.006 0.000 1.115 78 F HN 0.566 nan 8.300 nan 0.000 0.582 79 G N -0.315 108.571 108.800 0.143 0.000 2.505 79 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 79 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 79 G C 1.977 176.913 174.900 0.061 0.000 1.145 79 G CA 1.467 46.619 45.100 0.087 0.000 0.761 79 G HN 0.412 nan 8.290 nan 0.000 0.571 80 S N 0.302 116.023 115.700 0.035 0.000 2.377 80 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 80 S C 2.747 177.369 174.600 0.038 0.000 1.030 80 S CA 1.306 59.514 58.200 0.014 0.000 0.970 80 S CB -0.421 62.769 63.200 -0.017 0.000 0.830 80 S HN 0.574 nan 8.310 nan 0.000 0.473 81 A N 1.498 124.359 122.820 0.069 0.000 1.933 81 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 81 A C 2.071 179.717 177.584 0.104 0.000 1.175 81 A CA 1.366 53.461 52.037 0.096 0.000 0.628 81 A CB -0.737 18.355 19.000 0.153 0.000 0.814 81 A HN 0.613 nan 8.150 nan 0.000 0.444 82 I N -1.103 119.536 120.570 0.115 0.000 2.226 82 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 82 I C 2.728 178.893 176.117 0.080 0.000 1.100 82 I CA 1.612 62.966 61.300 0.091 0.000 1.374 82 I CB -0.291 37.761 38.000 0.087 0.000 1.057 82 I HN 0.409 nan 8.210 nan 0.000 0.413 83 R N 1.160 121.702 120.500 0.069 0.000 2.096 83 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 83 R C 2.045 178.408 176.300 0.104 0.000 1.127 83 R CA 2.139 58.278 56.100 0.065 0.000 0.968 83 R CB -0.290 30.021 30.300 0.018 0.000 0.861 83 R HN 0.316 nan 8.270 nan 0.000 0.440 84 N N -0.157 118.598 118.700 0.091 0.000 2.084 84 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 84 N C 2.173 177.805 175.510 0.203 0.000 1.030 84 N CA 2.650 55.786 53.050 0.142 0.000 0.849 84 N CB -0.189 38.355 38.487 0.095 0.000 1.012 84 N HN 0.275 nan 8.380 nan 0.000 0.423 85 R N 0.727 121.308 120.500 0.135 0.000 2.070 85 R HA -0.051 4.289 4.340 -0.000 0.000 0.233 85 R C 2.122 178.488 176.300 0.110 0.000 1.137 85 R CA 1.845 58.009 56.100 0.107 0.000 0.945 85 R CB -1.979 28.364 30.300 0.071 0.000 0.845 85 R HN 0.427 nan 8.270 nan 0.000 0.430 86 N N -0.795 117.974 118.700 0.115 0.000 2.104 86 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 86 N C 1.629 177.227 175.510 0.148 0.000 1.024 86 N CA 1.661 54.774 53.050 0.105 0.000 0.853 86 N CB -0.525 38.020 38.487 0.097 0.000 1.008 86 N HN 0.718 nan 8.380 nan 0.000 0.424 87 W N 2.149 123.451 121.300 0.003 0.000 2.332 87 W HA -0.057 4.603 4.660 0.000 0.000 0.321 87 W C 2.073 178.592 176.519 -0.001 0.000 1.219 87 W CA 1.151 58.496 57.345 0.000 0.000 1.277 87 W CB -0.727 28.733 29.460 0.000 0.000 1.161 87 W HN -0.024 nan 8.180 nan 0.000 0.476 88 L N 0.519 121.780 121.223 0.062 0.000 2.187 88 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 88 L C 2.490 179.271 176.870 -0.149 0.000 1.100 88 L CA 1.291 56.036 54.840 -0.157 0.000 0.765 88 L CB -1.099 40.976 42.059 0.026 0.000 0.904 88 L HN 0.163 nan 8.230 nan 0.000 0.437 89 A N -1.776 121.007 122.820 -0.063 0.000 2.081 89 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 89 A C 0.646 178.188 177.584 -0.071 0.000 1.158 89 A CA -0.007 51.999 52.037 -0.052 0.000 0.724 89 A CB -0.196 18.799 19.000 -0.009 0.000 0.826 89 A HN 0.192 nan 8.150 nan 0.000 0.463 90 D N 1.218 121.564 120.400 -0.090 0.000 2.658 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 90 D C 1.721 177.963 176.300 -0.096 0.000 1.118 90 D CA 1.171 55.121 54.000 -0.083 0.000 0.848 90 D CB 0.891 41.627 40.800 -0.107 0.000 1.160 90 D HN 0.475 nan 8.370 nan 0.000 0.497 91 T N -0.437 114.080 114.554 -0.062 0.000 2.778 91 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 91 T C 1.561 176.218 174.700 -0.071 0.000 1.050 91 T CA 1.205 63.270 62.100 -0.058 0.000 1.137 91 T CB 0.030 68.875 68.868 -0.038 0.000 0.860 91 T HN 0.182 nan 8.240 nan 0.000 0.468 92 S N 0.352 116.006 115.700 -0.077 0.000 2.556 92 S HA 0.292 4.762 4.470 -0.000 0.000 0.216 92 S C 1.735 176.262 174.600 -0.122 0.000 0.970 92 S CA -0.210 57.942 58.200 -0.079 0.000 0.912 92 S CB 0.006 63.174 63.200 -0.053 0.000 0.790 92 S HN 0.427 nan 8.310 nan 0.000 0.504 93 R N 2.938 123.324 120.500 -0.189 0.000 2.112 93 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 93 R C -1.267 174.884 176.300 -0.249 0.000 1.137 93 R CA 2.151 58.061 56.100 -0.316 0.000 0.944 93 R CB -1.532 28.482 30.300 -0.477 0.000 0.857 93 R HN 0.254 nan 8.270 nan 0.000 0.435 94 P HA -0.090 nan 4.420 nan 0.000 0.215 94 P C 0.803 178.045 177.300 -0.096 0.000 1.153 94 P CA 2.098 65.118 63.100 -0.134 0.000 0.853 94 P CB -0.193 31.445 31.700 -0.104 0.000 0.788 95 A N -0.067 122.703 122.820 -0.083 0.000 1.883 95 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 95 A C 2.134 179.686 177.584 -0.053 0.000 1.186 95 A CA 1.772 53.775 52.037 -0.057 0.000 0.624 95 A CB -1.058 17.913 19.000 -0.048 0.000 0.822 95 A HN 0.032 nan 8.150 nan 0.000 0.444 96 K N -0.167 120.194 120.400 -0.064 0.000 2.026 96 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 96 K C 1.946 178.527 176.600 -0.032 0.000 1.048 96 K CA 1.354 57.616 56.287 -0.042 0.000 0.929 96 K CB -0.781 31.694 32.500 -0.041 0.000 0.713 96 K HN 0.566 nan 8.250 nan 0.000 0.439 97 L N 1.037 122.221 121.223 -0.064 0.000 2.141 97 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 97 L C 2.150 179.004 176.870 -0.027 0.000 1.094 97 L CA 0.965 55.783 54.840 -0.037 0.000 0.763 97 L CB -0.410 41.602 42.059 -0.078 0.000 0.908 97 L HN 0.147 nan 8.230 nan 0.000 0.437 98 D N 0.294 120.670 120.400 -0.040 0.000 2.117 98 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 98 D C 2.067 178.356 176.300 -0.019 0.000 0.987 98 D CA 1.274 55.257 54.000 -0.029 0.000 0.829 98 D CB 0.111 40.890 40.800 -0.035 0.000 0.961 98 D HN 0.448 nan 8.370 nan 0.000 0.460 99 E N 0.426 120.615 120.200 -0.018 0.000 2.106 99 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 99 E C 1.725 178.320 176.600 -0.008 0.000 0.984 99 E CA 0.573 56.965 56.400 -0.013 0.000 0.806 99 E CB 0.062 29.754 29.700 -0.013 0.000 0.750 99 E HN 0.199 nan 8.360 nan 0.000 0.458 100 D N 0.885 121.284 120.400 -0.002 0.000 2.078 100 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 100 D C 2.097 178.398 176.300 0.001 0.000 0.990 100 D CA 0.946 54.949 54.000 0.004 0.000 0.827 100 D CB -0.103 40.710 40.800 0.021 0.000 0.975 100 D HN -0.047 nan 8.370 nan 0.000 0.451 101 V N 1.280 121.194 119.914 0.001 0.000 2.324 101 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 101 V C 2.432 178.524 176.094 -0.004 0.000 1.060 101 V CA 2.018 64.318 62.300 -0.001 0.000 1.042 101 V CB -0.802 31.019 31.823 -0.004 0.000 0.650 101 V HN 0.278 nan 8.190 nan 0.000 0.450 102 N N 0.330 119.026 118.700 -0.006 0.000 2.058 102 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 102 N C 1.814 177.321 175.510 -0.005 0.000 1.037 102 N CA 1.518 54.564 53.050 -0.006 0.000 0.848 102 N CB -0.225 38.258 38.487 -0.008 0.000 1.021 102 N HN 0.303 nan 8.380 nan 0.000 0.422 103 K N 0.666 121.062 120.400 -0.006 0.000 2.044 103 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 103 K C 2.204 178.801 176.600 -0.004 0.000 1.049 103 K CA 0.927 57.211 56.287 -0.006 0.000 0.927 103 K CB -0.870 31.625 32.500 -0.008 0.000 0.713 103 K HN 0.323 nan 8.250 nan 0.000 0.443 104 L N 0.468 121.689 121.223 -0.004 0.000 2.012 104 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 104 L C 2.697 179.566 176.870 -0.001 0.000 1.073 104 L CA 1.475 56.313 54.840 -0.003 0.000 0.748 104 L CB -0.410 41.647 42.059 -0.003 0.000 0.891 104 L HN 0.193 nan 8.230 nan 0.000 0.431 105 R N -1.057 119.442 120.500 -0.002 0.000 2.120 105 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 105 R C 2.250 178.550 176.300 0.000 0.000 1.123 105 R CA 1.016 57.115 56.100 -0.001 0.000 0.975 105 R CB -0.253 30.046 30.300 -0.002 0.000 0.866 105 R HN 0.273 nan 8.270 nan 0.000 0.446 106 M N 0.228 119.827 119.600 -0.001 0.000 2.296 106 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 106 M C 1.812 178.113 176.300 0.002 0.000 1.064 106 M CA 1.622 56.922 55.300 0.000 0.000 1.109 106 M CB -0.169 32.430 32.600 -0.001 0.000 1.396 106 M HN 0.208 nan 8.290 nan 0.000 0.430 107 M N -0.389 119.212 119.600 0.002 0.000 2.229 107 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 107 M C 1.008 177.312 176.300 0.006 0.000 1.063 107 M CA 0.471 55.774 55.300 0.005 0.000 1.114 107 M CB -0.264 32.339 32.600 0.005 0.000 1.387 107 M HN 0.118 nan 8.290 nan 0.000 0.420 113 I N -0.712 119.866 120.570 0.013 0.000 5.508 113 I HA -0.265 3.905 4.170 -0.000 0.000 0.174 113 I C 1.521 177.649 176.117 0.018 0.000 1.811 113 I CA 2.704 64.014 61.300 0.016 0.000 1.866 113 I CB -2.414 35.596 38.000 0.016 0.000 3.340 113 I HN 0.633 nan 8.210 nan 0.000 0.193 114 D N 0.216 120.625 120.400 0.015 0.000 2.084 114 D HA 0.004 4.644 4.640 -0.000 0.000 0.194 114 D C 2.469 178.779 176.300 0.017 0.000 0.990 114 D CA 2.844 56.853 54.000 0.015 0.000 0.826 114 D CB -0.360 40.447 40.800 0.012 0.000 0.971 114 D HN 1.226 nan 8.370 nan 0.000 0.453 115 Q N 1.428 121.237 119.800 0.015 0.000 2.061 115 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 115 Q C 2.038 178.051 176.000 0.022 0.000 0.984 115 Q CA 2.301 58.113 55.803 0.016 0.000 0.846 115 Q CB -0.853 27.893 28.738 0.014 0.000 0.902 115 Q HN 0.363 nan 8.270 nan 0.000 0.421 116 K N -0.814 119.601 120.400 0.025 0.000 2.044 116 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 116 K C 2.209 178.836 176.600 0.045 0.000 1.049 116 K CA 1.939 58.247 56.287 0.034 0.000 0.927 116 K CB -0.195 32.322 32.500 0.030 0.000 0.713 116 K HN 0.423 nan 8.250 nan 0.000 0.443 117 M N 0.485 120.109 119.600 0.039 0.000 2.175 117 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 117 M C 2.245 178.571 176.300 0.044 0.000 1.063 117 M CA 1.438 56.766 55.300 0.047 0.000 1.119 117 M CB -0.982 31.640 32.600 0.037 0.000 1.377 117 M HN 0.244 nan 8.290 nan 0.000 0.415 118 R N 0.171 120.689 120.500 0.030 0.000 2.096 118 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 118 R C 2.020 178.331 176.300 0.018 0.000 1.139 118 R CA 1.781 57.893 56.100 0.020 0.000 0.952 118 R CB -0.175 30.133 30.300 0.013 0.000 0.854 118 R HN 0.213 nan 8.270 nan 0.000 0.436 119 V N 1.183 121.112 119.914 0.025 0.000 2.358 119 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 119 V C 2.381 178.495 176.094 0.034 0.000 1.047 119 V CA 1.610 63.922 62.300 0.020 0.000 1.035 119 V CB -0.366 31.476 31.823 0.032 0.000 0.658 119 V HN 0.336 nan 8.190 nan 0.000 0.452 120 L N 0.122 121.403 121.223 0.097 0.000 2.056 120 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 120 L C 2.421 179.386 176.870 0.160 0.000 1.078 120 L CA 1.379 56.347 54.840 0.213 0.000 0.749 120 L CB -0.767 41.423 42.059 0.219 0.000 0.901 120 L HN 0.364 nan 8.230 nan 0.000 0.433 121 N N 0.405 119.157 118.700 0.087 0.000 2.289 121 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 121 N C 1.637 177.150 175.510 0.004 0.000 1.016 121 N CA 1.398 54.482 53.050 0.057 0.000 0.872 121 N CB -0.100 38.411 38.487 0.039 0.000 0.973 121 N HN 0.311 nan 8.380 nan 0.000 0.433 122 A N -1.006 121.793 122.820 -0.035 0.000 2.218 122 A HA 0.082 4.402 4.320 -0.000 0.000 0.209 122 A C 1.938 179.423 177.584 -0.164 0.000 1.168 122 A CA 0.289 52.281 52.037 -0.075 0.000 0.804 122 A CB -0.009 18.954 19.000 -0.062 0.000 0.834 122 A HN 0.382 nan 8.150 nan 0.000 0.482 123 C N -2.403 116.720 119.300 -0.294 0.000 3.270 123 C HA 0.479 4.939 4.460 -0.000 0.000 0.369 123 C C 0.120 174.623 174.990 -0.811 0.000 1.326 123 C CA -0.422 58.216 59.018 -0.633 0.000 1.846 123 C CB -0.818 26.341 27.740 -0.969 0.000 2.534 123 C HN 0.439 nan 8.230 nan 0.000 0.649 124 F N 0.189 120.140 119.950 0.002 0.000 2.577 124 F HA 0.571 5.098 4.527 -0.000 0.000 0.318 124 F C 0.158 175.959 175.800 0.001 0.000 1.065 124 F CA -0.532 57.468 58.000 0.001 0.000 0.929 124 F CB 1.198 40.199 39.000 0.001 0.000 1.237 124 F HN -0.226 nan 8.300 nan 0.000 0.468 125 S N 1.084 116.906 115.700 0.204 0.000 2.500 125 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 125 S C -1.329 173.325 174.600 0.090 0.000 1.092 125 S CA -0.554 57.712 58.200 0.109 0.000 1.030 125 S CB 1.321 64.562 63.200 0.068 0.000 1.031 125 S HN 0.381 nan 8.310 nan 0.000 0.483 126 V N 4.028 123.978 119.914 0.059 0.000 2.394 126 V HA 0.816 4.936 4.120 -0.000 0.000 0.282 126 V C 0.590 176.695 176.094 0.017 0.000 1.031 126 V CA -0.407 61.912 62.300 0.031 0.000 0.881 126 V CB 0.712 32.548 31.823 0.021 0.000 0.982 126 V HN 1.008 nan 8.190 nan 0.000 0.451 127 K N 3.921 124.325 120.400 0.007 0.000 2.349 127 K HA 0.968 5.288 4.320 -0.000 0.000 0.243 127 K C -0.576 176.016 176.600 -0.013 0.000 1.058 127 K CA -1.070 55.217 56.287 -0.001 0.000 0.871 127 K CB 1.923 34.426 32.500 0.004 0.000 1.337 127 K HN 0.700 nan 8.250 nan 0.000 0.469 128 R N 0.874 121.364 120.500 -0.017 0.000 2.522 128 R HA 0.442 4.782 4.340 -0.000 0.000 0.283 128 R C -1.341 174.944 176.300 -0.026 0.000 1.074 128 R CA -0.531 55.553 56.100 -0.027 0.000 0.925 128 R CB 1.036 31.314 30.300 -0.036 0.000 1.205 128 R HN 0.669 nan 8.270 nan 0.000 0.436 129 I N 6.152 126.704 120.570 -0.029 0.000 2.452 129 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 129 I C -1.814 174.283 176.117 -0.033 0.000 1.079 129 I CA -1.922 59.362 61.300 -0.028 0.000 1.387 129 I CB 1.082 39.063 38.000 -0.030 0.000 1.404 129 I HN 0.403 nan 8.210 nan 0.000 0.522 130 P HA -0.107 nan 4.420 nan 0.000 0.259 130 P C 0.862 178.141 177.300 -0.036 0.000 1.155 130 P CA 1.057 64.138 63.100 -0.031 0.000 0.759 130 P CB 0.373 32.058 31.700 -0.024 0.000 0.753 131 G N 2.010 110.786 108.800 -0.040 0.000 2.225 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G C 0.151 175.018 174.900 -0.056 0.000 0.988 131 G CA -0.095 44.978 45.100 -0.045 0.000 0.625 131 G HN 0.545 nan 8.290 nan 0.000 0.527 132 K N 0.586 120.951 120.400 -0.057 0.000 2.118 132 K HA 0.531 4.851 4.320 -0.000 0.000 0.267 132 K C 1.529 178.086 176.600 -0.071 0.000 0.991 132 K CA 0.173 56.420 56.287 -0.067 0.000 0.916 132 K CB 1.350 33.812 32.500 -0.063 0.000 1.041 132 K HN 0.284 nan 8.250 nan 0.000 0.455 133 S N -0.448 115.203 115.700 -0.081 0.000 2.486 133 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 133 S C 1.070 175.630 174.600 -0.068 0.000 1.011 133 S CA -0.099 58.054 58.200 -0.077 0.000 0.921 133 S CB -0.048 63.103 63.200 -0.082 0.000 0.785 133 S HN 0.593 nan 8.310 nan 0.000 0.517 134 S N 2.044 117.704 115.700 -0.066 0.000 2.652 134 S HA 0.660 5.130 4.470 -0.000 0.000 0.267 134 S C 0.268 174.840 174.600 -0.047 0.000 1.201 134 S CA -0.093 58.077 58.200 -0.051 0.000 0.996 134 S CB 0.872 64.042 63.200 -0.050 0.000 1.054 134 S HN 0.728 nan 8.310 nan 0.000 0.561 135 S N -0.584 115.092 115.700 -0.039 0.000 2.751 135 S HA 0.776 5.246 4.470 -0.000 0.000 0.310 135 S C -0.952 173.631 174.600 -0.029 0.000 1.128 135 S CA -0.935 57.244 58.200 -0.035 0.000 0.931 135 S CB 0.788 63.968 63.200 -0.034 0.000 1.177 135 S HN 0.640 nan 8.310 nan 0.000 0.530 136 I N 1.154 121.710 120.570 -0.022 0.000 2.533 136 I HA 0.462 4.631 4.170 -0.000 0.000 0.290 136 I C -0.936 175.176 176.117 -0.008 0.000 1.056 136 I CA -0.812 60.479 61.300 -0.015 0.000 1.057 136 I CB 1.603 39.597 38.000 -0.009 0.000 1.240 136 I HN 0.730 nan 8.210 nan 0.000 0.423 137 I N 5.377 125.941 120.570 -0.010 0.000 2.377 137 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 137 I C 0.461 176.604 176.117 0.043 0.000 0.987 137 I CA -0.417 60.885 61.300 0.002 0.000 1.185 137 I CB 1.518 39.480 38.000 -0.063 0.000 1.341 137 I HN 0.669 nan 8.210 nan 0.000 0.455 138 K N 5.231 125.683 120.400 0.087 0.000 2.270 138 K HA 0.807 5.127 4.320 -0.000 0.000 0.255 138 K C -0.786 175.907 176.600 0.156 0.000 0.936 138 K CA -0.550 55.794 56.287 0.095 0.000 0.809 138 K CB 1.500 34.035 32.500 0.059 0.000 1.131 138 K HN 0.941 nan 8.250 nan 0.000 0.427 139 C N -1.430 117.951 119.300 0.136 0.000 3.292 139 C HA 0.871 5.331 4.460 -0.000 0.000 0.369 139 C C 0.555 175.578 174.990 0.056 0.000 1.664 139 C CA 0.165 59.255 59.018 0.119 0.000 1.204 139 C CB 1.147 29.036 27.740 0.248 0.000 1.978 139 C HN 1.231 nan 8.230 nan 0.000 0.435 140 T N -1.509 113.058 114.554 0.020 0.000 2.849 140 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 140 T C 1.049 175.764 174.700 0.025 0.000 1.004 140 T CA 0.601 62.707 62.100 0.010 0.000 1.021 140 T CB 1.188 70.048 68.868 -0.014 0.000 1.013 140 T HN 1.553 nan 8.240 nan 0.000 0.527 141 K N 0.895 121.306 120.400 0.019 0.000 2.097 141 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 141 K C 2.866 179.479 176.600 0.021 0.000 1.050 141 K CA 2.108 58.408 56.287 0.022 0.000 0.938 141 K CB -1.877 30.632 32.500 0.015 0.000 0.718 141 K HN 1.061 nan 8.250 nan 0.000 0.442 142 L N -0.110 121.120 121.223 0.011 0.000 2.013 142 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 142 L C 2.885 179.765 176.870 0.016 0.000 1.073 142 L CA 3.314 58.159 54.840 0.008 0.000 0.753 142 L CB -1.356 40.700 42.059 -0.004 0.000 0.890 142 L HN 0.672 nan 8.230 nan 0.000 0.432 143 M N 0.132 119.742 119.600 0.016 0.000 2.077 143 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 143 M C 2.689 179.041 176.300 0.087 0.000 1.070 143 M CA 2.947 58.270 55.300 0.039 0.000 1.125 143 M CB -0.729 31.877 32.600 0.010 0.000 1.339 143 M HN 0.512 nan 8.290 nan 0.000 0.409 144 R N 0.511 121.064 120.500 0.088 0.000 2.122 144 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 144 R C 2.068 178.402 176.300 0.056 0.000 1.129 144 R CA 3.400 59.549 56.100 0.083 0.000 0.925 144 R CB -2.744 27.593 30.300 0.062 0.000 0.850 144 R HN 0.748 nan 8.270 nan 0.000 0.431 145 D N -0.103 120.321 120.400 0.040 0.000 2.123 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 145 D C 2.539 178.858 176.300 0.031 0.000 0.992 145 D CA 3.465 57.482 54.000 0.029 0.000 0.833 145 D CB -0.766 40.046 40.800 0.021 0.000 0.954 145 D HN 0.824 nan 8.370 nan 0.000 0.455 146 K N -0.352 120.069 120.400 0.035 0.000 2.057 146 K HA 0.273 4.592 4.320 -0.000 0.000 0.207 146 K C 2.833 179.460 176.600 0.045 0.000 1.049 146 K CA 2.275 58.584 56.287 0.035 0.000 0.931 146 K CB -1.707 30.813 32.500 0.034 0.000 0.714 146 K HN 1.194 nan 8.250 nan 0.000 0.440 147 L N 0.656 121.917 121.223 0.063 0.000 1.994 147 L HA 0.210 4.550 4.340 -0.000 0.000 0.208 147 L C 2.518 179.411 176.870 0.038 0.000 1.071 147 L CA 2.598 57.478 54.840 0.066 0.000 0.745 147 L CB -2.100 40.014 42.059 0.091 0.000 0.892 147 L HN 0.754 nan 8.230 nan 0.000 0.431 148 E N 0.382 120.601 120.200 0.033 0.000 2.975 148 E HA 0.469 4.819 4.350 -0.000 0.000 0.301 148 E C 1.398 178.009 176.600 0.018 0.000 1.554 148 E CA 1.017 57.429 56.400 0.021 0.000 1.716 148 E CB -1.290 28.421 29.700 0.019 0.000 1.365 148 E HN 1.102 nan 8.360 nan 0.000 0.469 149 R N -1.563 118.948 120.500 0.019 0.000 2.554 149 R HA 0.606 4.946 4.340 -0.000 0.000 0.121 149 R C 1.307 177.617 176.300 0.016 0.000 0.888 149 R CA 1.175 57.285 56.100 0.016 0.000 2.274 149 R CB -0.058 30.253 30.300 0.017 0.000 1.574 149 R HN 1.865 nan 8.270 nan 0.000 0.511 150 G N 0.254 109.065 108.800 0.020 0.000 2.339 150 G HA2 0.388 4.348 3.960 -0.000 0.000 0.275 150 G HA3 0.388 4.348 3.960 -0.000 0.000 0.275 150 G C -1.375 173.541 174.900 0.026 0.000 1.323 150 G CA 0.122 45.233 45.100 0.019 0.000 0.927 150 G HN 1.100 nan 8.290 nan 0.000 0.486 151 E N -0.870 119.343 120.200 0.023 0.000 2.485 151 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 151 E C -0.061 176.559 176.600 0.034 0.000 1.090 151 E CA -0.114 56.303 56.400 0.028 0.000 0.987 151 E CB 0.735 30.448 29.700 0.022 0.000 0.974 151 E HN 1.142 nan 8.360 nan 0.000 0.455 152 V N 0.149 120.088 119.914 0.042 0.000 2.777 152 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 152 V C -0.111 176.003 176.094 0.033 0.000 1.112 152 V CA -0.331 61.993 62.300 0.040 0.000 0.917 152 V CB 1.166 33.024 31.823 0.059 0.000 1.018 152 V HN 0.917 nan 8.190 nan 0.000 0.426 153 E N 1.996 122.207 120.200 0.019 0.000 2.277 153 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 153 E C 0.064 176.666 176.600 0.002 0.000 1.022 153 E CA -0.114 56.293 56.400 0.012 0.000 0.853 153 E CB 1.939 31.643 29.700 0.007 0.000 1.086 153 E HN 0.586 nan 8.360 nan 0.000 0.397 154 V N 0.480 120.392 119.914 -0.003 0.000 3.455 154 V HA 0.158 4.278 4.120 -0.000 0.000 0.250 154 V C -0.377 175.705 176.094 -0.021 0.000 1.230 154 V CA 0.560 62.848 62.300 -0.020 0.000 1.105 154 V CB -0.358 31.448 31.823 -0.029 0.000 0.850 154 V HN 0.961 nan 8.190 nan 0.000 0.461 155 D N 0.494 120.887 120.400 -0.012 0.000 5.896 155 D HA -0.137 4.503 4.640 -0.000 0.000 0.234 155 D C 0.656 176.949 176.300 -0.013 0.000 1.700 155 D CA 1.010 55.004 54.000 -0.011 0.000 1.455 155 D CB -0.778 40.014 40.800 -0.013 0.000 0.624 155 D HN 0.462 nan 8.370 nan 0.000 0.340 156 D N 1.106 121.501 120.400 -0.008 0.000 2.271 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.207 156 D C 1.857 178.151 176.300 -0.010 0.000 0.983 156 D CA 2.040 56.036 54.000 -0.008 0.000 0.878 156 D CB 0.078 40.876 40.800 -0.004 0.000 0.920 156 D HN 0.340 nan 8.370 nan 0.000 0.479 157 S N -1.298 114.396 115.700 -0.011 0.000 2.345 157 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 157 S C 2.312 176.902 174.600 -0.017 0.000 1.031 157 S CA 1.652 59.844 58.200 -0.012 0.000 0.996 157 S CB -0.881 62.313 63.200 -0.011 0.000 0.882 157 S HN 0.878 nan 8.310 nan 0.000 0.445 158 F N 1.600 121.537 119.950 -0.022 0.000 2.091 158 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 158 F C 2.686 178.466 175.800 -0.032 0.000 1.103 158 F CA 1.948 59.930 58.000 -0.030 0.000 1.228 158 F CB -1.650 37.327 39.000 -0.038 0.000 0.984 158 F HN 0.164 nan 8.300 nan 0.000 0.477 159 V N 0.716 120.612 119.914 -0.031 0.000 2.231 159 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 159 V C 2.199 178.280 176.094 -0.021 0.000 1.054 159 V CA 2.409 64.691 62.300 -0.029 0.000 1.015 159 V CB -1.029 30.781 31.823 -0.021 0.000 0.638 159 V HN 0.619 nan 8.190 nan 0.000 0.444 160 D N 0.361 120.752 120.400 -0.015 0.000 2.158 160 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 160 D C 2.324 178.616 176.300 -0.013 0.000 0.995 160 D CA 1.728 55.721 54.000 -0.012 0.000 0.846 160 D CB -0.382 40.413 40.800 -0.009 0.000 0.941 160 D HN 0.665 nan 8.370 nan 0.000 0.456 161 E N 0.636 120.826 120.200 -0.016 0.000 2.331 161 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 161 E C 1.736 178.325 176.600 -0.018 0.000 1.008 161 E CA 1.873 58.263 56.400 -0.017 0.000 0.843 161 E CB -1.067 28.621 29.700 -0.019 0.000 0.761 161 E HN 0.513 nan 8.360 nan 0.000 0.507 162 K N -1.854 118.534 120.400 -0.020 0.000 2.618 162 K HA 0.771 5.091 4.320 -0.000 0.000 0.207 162 K C 0.900 177.491 176.600 -0.014 0.000 1.058 162 K CA 1.135 57.410 56.287 -0.020 0.000 1.086 162 K CB -1.027 31.455 32.500 -0.030 0.000 0.827 162 K HN 1.942 nan 8.250 nan 0.000 0.481 163 M N 0.000 119.594 119.600 -0.011 0.000 2.572 163 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 163 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 163 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 163 M HN 0.000 nan 8.290 nan 0.000 0.411