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 2rcv_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVXXXTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.440 177.584 -0.240 0.000 1.274 2 A CA 0.000 51.914 52.037 -0.205 0.000 0.836 2 A CB 0.000 18.783 19.000 -0.362 0.000 0.831 3 Y N 2.174 122.482 120.300 0.014 0.000 2.336 3 Y HA 0.553 5.105 4.550 0.003 0.000 0.331 3 Y C 0.655 176.532 175.900 -0.040 0.000 1.211 3 Y CA 0.451 58.562 58.100 0.018 0.000 1.346 3 Y CB 0.533 38.991 38.460 -0.002 0.000 1.271 3 Y HN 0.385 nan 8.280 nan 0.000 0.538 4 E N 1.496 121.777 120.200 0.136 0.000 2.369 4 E HA 0.367 4.718 4.350 0.002 0.000 0.270 4 E C -1.660 174.961 176.600 0.035 0.000 0.909 4 E CA -1.396 55.030 56.400 0.043 0.000 0.775 4 E CB 2.474 32.199 29.700 0.043 0.000 1.270 4 E HN 0.371 nan 8.360 nan 0.000 0.445 5 L N 3.987 125.179 121.223 -0.051 0.000 2.361 5 L HA 0.254 4.595 4.340 0.002 0.000 0.278 5 L C -2.163 174.731 176.870 0.039 0.000 1.113 5 L CA -1.071 53.704 54.840 -0.109 0.000 0.849 5 L CB 0.184 42.098 42.059 -0.242 0.000 1.155 5 L HN 0.338 nan 8.230 nan 0.000 0.452 6 P HA 0.161 nan 4.420 nan 0.000 0.274 6 P C -0.993 176.426 177.300 0.198 0.000 1.231 6 P CA -0.442 62.779 63.100 0.201 0.000 0.790 6 P CB 0.804 32.682 31.700 0.296 0.000 0.951 7 E N 0.730 120.972 120.200 0.070 0.000 2.319 7 E HA 0.286 4.637 4.350 0.002 0.000 0.268 7 E C -0.065 176.383 176.600 -0.254 0.000 1.050 7 E CA -0.775 55.595 56.400 -0.051 0.000 0.878 7 E CB 0.684 30.341 29.700 -0.071 0.000 1.066 7 E HN 0.378 nan 8.360 nan 0.000 0.406 8 L N 3.140 124.016 121.223 -0.579 0.000 2.397 8 L HA 0.115 4.456 4.340 0.002 0.000 0.271 8 L C -1.576 174.874 176.870 -0.699 0.000 1.148 8 L CA -1.462 52.879 54.840 -0.832 0.000 0.825 8 L CB 0.249 41.591 42.059 -1.194 0.000 1.117 8 L HN 0.369 nan 8.230 nan 0.000 0.456 9 P HA -0.001 nan 4.420 nan 0.000 0.242 9 P C -1.321 175.756 177.300 -0.372 0.000 1.197 9 P CA 0.733 63.568 63.100 -0.440 0.000 0.765 9 P CB 0.059 31.623 31.700 -0.228 0.000 0.936 10 Y N -4.020 116.178 120.300 -0.170 0.000 2.705 10 Y HA 0.738 5.289 4.550 0.002 0.000 0.332 10 Y C -0.392 175.359 175.900 -0.248 0.000 1.221 10 Y CA -2.980 55.027 58.100 -0.156 0.000 1.059 10 Y CB 0.081 38.480 38.460 -0.101 0.000 1.298 10 Y HN -0.257 nan 8.280 nan 0.000 0.459 11 A N 0.195 123.046 122.820 0.052 0.000 2.406 11 A HA 0.263 4.584 4.320 0.002 0.000 0.243 11 A C -0.025 177.559 177.584 -0.000 0.000 1.082 11 A CA -0.282 51.725 52.037 -0.050 0.000 0.786 11 A CB -0.354 18.661 19.000 0.025 0.000 1.029 11 A HN 0.902 nan 8.150 nan 0.000 0.495 12 Y N -0.098 120.236 120.300 0.058 0.000 2.403 12 Y HA -0.172 4.380 4.550 0.003 0.000 0.291 12 Y C 1.698 177.646 175.900 0.081 0.000 1.143 12 Y CA 1.576 59.713 58.100 0.061 0.000 1.257 12 Y CB 0.152 38.631 38.460 0.031 0.000 0.984 12 Y HN 0.788 nan 8.280 nan 0.000 0.550 13 D N -1.046 119.471 120.400 0.195 0.000 2.368 13 D HA 0.111 4.752 4.640 0.002 0.000 0.218 13 D C 1.566 177.911 176.300 0.076 0.000 1.112 13 D CA 0.566 54.642 54.000 0.126 0.000 0.834 13 D CB -0.224 40.633 40.800 0.096 0.000 0.953 13 D HN 0.182 nan 8.370 nan 0.000 0.505 14 A N 0.517 123.378 122.820 0.068 0.000 2.067 14 A HA 0.043 4.365 4.320 0.002 0.000 0.219 14 A C 2.043 179.601 177.584 -0.044 0.000 1.158 14 A CA 0.569 52.610 52.037 0.006 0.000 0.661 14 A CB -0.474 18.530 19.000 0.007 0.000 0.801 14 A HN 0.348 nan 8.150 nan 0.000 0.452 15 L N -0.116 121.090 121.223 -0.029 0.000 2.628 15 L HA 0.136 4.478 4.340 0.002 0.000 0.229 15 L C 0.090 177.014 176.870 0.090 0.000 1.137 15 L CA -0.279 54.574 54.840 0.021 0.000 0.909 15 L CB -0.227 41.834 42.059 0.002 0.000 1.137 15 L HN 0.353 nan 8.230 nan 0.000 0.470 16 E N 2.233 122.448 120.200 0.026 0.000 2.398 16 E HA 0.038 4.389 4.350 0.002 0.000 0.263 16 E C -1.388 175.087 176.600 -0.208 0.000 1.046 16 E CA -1.224 55.150 56.400 -0.044 0.000 0.908 16 E CB 0.793 30.483 29.700 -0.015 0.000 0.963 16 E HN 0.017 nan 8.360 nan 0.000 0.431 17 P HA -0.026 nan 4.420 nan 0.000 0.255 17 P C 0.491 177.712 177.300 -0.133 0.000 1.248 17 P CA 0.581 63.551 63.100 -0.216 0.000 0.807 17 P CB 0.304 31.895 31.700 -0.182 0.000 1.150 18 H N 0.858 120.009 119.070 0.135 0.000 2.321 18 H HA 0.066 4.623 4.556 0.002 0.000 0.300 18 H C 1.086 176.614 175.328 0.333 0.000 1.087 18 H CA 0.947 57.128 56.048 0.221 0.000 1.319 18 H CB -0.095 29.752 29.762 0.143 0.000 1.379 18 H HN 0.239 nan 8.280 nan 0.000 0.501 19 I N 3.008 123.790 120.570 0.353 0.000 2.478 19 I HA 0.053 4.224 4.170 0.002 0.000 0.287 19 I C -0.364 175.891 176.117 0.230 0.000 1.042 19 I CA -0.984 60.538 61.300 0.369 0.000 1.067 19 I CB 2.359 40.604 38.000 0.409 0.000 1.233 19 I HN 0.078 nan 8.210 nan 0.000 0.431 20 D N 6.439 126.951 120.400 0.186 0.000 2.399 20 D HA -0.002 4.640 4.640 0.002 0.000 0.241 20 D C 0.791 177.179 176.300 0.146 0.000 1.133 20 D CA -0.412 53.657 54.000 0.115 0.000 0.890 20 D CB 1.421 42.258 40.800 0.063 0.000 1.201 20 D HN 0.697 nan 8.370 nan 0.000 0.432 21 K N 1.269 121.738 120.400 0.114 0.000 2.147 21 K HA -0.214 4.107 4.320 0.002 0.000 0.205 21 K C 1.186 177.845 176.600 0.098 0.000 1.049 21 K CA 1.039 57.407 56.287 0.134 0.000 0.936 21 K CB -0.103 32.463 32.500 0.110 0.000 0.722 21 K HN 0.222 nan 8.250 nan 0.000 0.446 22 E N 1.157 121.398 120.200 0.067 0.000 2.051 22 E HA -0.114 4.237 4.350 0.002 0.000 0.192 22 E C 2.084 178.731 176.600 0.078 0.000 0.991 22 E CA 1.966 58.390 56.400 0.039 0.000 0.799 22 E CB -0.662 29.057 29.700 0.032 0.000 0.748 22 E HN 0.346 nan 8.360 nan 0.000 0.449 23 T N 0.884 115.520 114.554 0.136 0.000 2.708 23 T HA -0.128 4.223 4.350 0.002 0.000 0.266 23 T C 1.718 176.605 174.700 0.312 0.000 1.037 23 T CA 1.311 63.535 62.100 0.207 0.000 1.146 23 T CB -0.120 68.888 68.868 0.232 0.000 0.865 23 T HN 0.056 nan 8.240 nan 0.000 0.435 24 M N 1.309 121.104 119.600 0.325 0.000 2.108 24 M HA -0.091 4.390 4.480 0.002 0.000 0.261 24 M C 2.519 178.991 176.300 0.286 0.000 1.066 24 M CA 1.598 57.135 55.300 0.395 0.000 1.107 24 M CB -1.857 30.985 32.600 0.403 0.000 1.356 24 M HN 0.257 nan 8.290 nan 0.000 0.406 25 T N 1.218 115.775 114.554 0.004 0.000 2.674 25 T HA -0.073 4.278 4.350 0.002 0.000 0.265 25 T C 1.989 176.628 174.700 -0.102 0.000 1.039 25 T CA 1.323 63.168 62.100 -0.425 0.000 1.150 25 T CB -0.250 68.324 68.868 -0.490 0.000 0.864 25 T HN 0.306 nan 8.240 nan 0.000 0.427 26 I N 0.019 120.609 120.570 0.033 0.000 2.252 26 I HA -0.163 4.008 4.170 0.002 0.000 0.245 26 I C 2.488 178.763 176.117 0.262 0.000 1.102 26 I CA 1.362 62.709 61.300 0.079 0.000 1.385 26 I CB -0.467 37.582 38.000 0.081 0.000 1.064 26 I HN 0.403 nan 8.210 nan 0.000 0.414 27 H N -0.251 118.998 119.070 0.299 0.000 2.352 27 H HA -0.262 4.297 4.556 0.004 0.000 0.299 27 H C 2.445 178.096 175.328 0.538 0.000 1.097 27 H CA 1.898 58.222 56.048 0.461 0.000 1.311 27 H CB 0.119 30.254 29.762 0.622 0.000 1.377 27 H HN 0.382 nan 8.280 nan 0.000 0.504 28 H N -0.539 118.763 119.070 0.387 0.000 2.294 28 H HA -0.086 4.471 4.556 0.002 0.000 0.306 28 H C 2.290 177.718 175.328 0.167 0.000 1.065 28 H CA 1.771 57.967 56.048 0.248 0.000 1.343 28 H CB 0.035 29.776 29.762 -0.035 0.000 1.396 28 H HN 0.492 nan 8.280 nan 0.000 0.506 29 T N -1.255 113.300 114.554 0.003 0.000 3.035 29 T HA 0.007 4.359 4.350 0.002 0.000 0.268 29 T C 1.549 176.171 174.700 -0.131 0.000 1.109 29 T CA 0.538 62.557 62.100 -0.135 0.000 1.119 29 T CB 0.229 69.039 68.868 -0.097 0.000 0.900 29 T HN 0.141 nan 8.240 nan 0.000 0.503 30 K N 0.067 120.403 120.400 -0.105 0.000 2.324 30 K HA 0.242 4.563 4.320 0.002 0.000 0.222 30 K C 2.344 178.774 176.600 -0.283 0.000 1.107 30 K CA 0.536 56.691 56.287 -0.221 0.000 0.873 30 K CB -0.746 31.567 32.500 -0.311 0.000 1.270 30 K HN 0.342 nan 8.250 nan 0.000 0.456 31 H N 0.769 119.734 119.070 -0.176 0.000 2.267 31 H HA -0.125 4.432 4.556 0.001 0.000 0.297 31 H C 2.235 177.326 175.328 -0.394 0.000 1.080 31 H CA 1.932 57.759 56.048 -0.368 0.000 1.278 31 H CB -0.366 29.172 29.762 -0.375 0.000 1.365 31 H HN 0.434 nan 8.280 nan 0.000 0.489 32 H N 0.565 119.603 119.070 -0.055 0.000 2.321 32 H HA -0.109 4.448 4.556 0.002 0.000 0.300 32 H C 2.422 177.739 175.328 -0.018 0.000 1.087 32 H CA 0.854 56.925 56.048 0.038 0.000 1.319 32 H CB 0.184 30.149 29.762 0.339 0.000 1.379 32 H HN 0.300 nan 8.280 nan 0.000 0.501 33 N N -0.460 118.214 118.700 -0.043 0.000 2.149 33 N HA -0.151 4.591 4.740 0.002 0.000 0.188 33 N C 1.475 176.914 175.510 -0.118 0.000 1.019 33 N CA 1.690 54.651 53.050 -0.148 0.000 0.857 33 N CB -0.006 38.372 38.487 -0.182 0.000 0.997 33 N HN 0.323 nan 8.380 nan 0.000 0.426 34 T N 0.085 114.531 114.554 -0.180 0.000 2.746 34 T HA -0.116 4.235 4.350 0.002 0.000 0.267 34 T C 1.366 175.995 174.700 -0.119 0.000 1.039 34 T CA 1.062 63.041 62.100 -0.202 0.000 1.142 34 T CB -0.352 68.322 68.868 -0.323 0.000 0.866 34 T HN 0.301 nan 8.240 nan 0.000 0.444 35 Y N 1.120 121.425 120.300 0.008 0.000 2.181 35 Y HA -0.090 4.462 4.550 0.002 0.000 0.288 35 Y C 2.565 178.454 175.900 -0.018 0.000 1.146 35 Y CA -0.112 58.004 58.100 0.026 0.000 1.164 35 Y CB -1.211 37.298 38.460 0.081 0.000 0.982 35 Y HN 0.029 nan 8.280 nan 0.000 0.515 36 V N -0.819 119.141 119.914 0.077 0.000 2.295 36 V HA -0.298 3.823 4.120 0.002 0.000 0.246 36 V C 2.224 178.296 176.094 -0.037 0.000 1.049 36 V CA 2.377 64.610 62.300 -0.112 0.000 1.024 36 V CB -1.206 30.480 31.823 -0.228 0.000 0.648 36 V HN 0.409 nan 8.190 nan 0.000 0.447 37 T N 0.573 115.109 114.554 -0.030 0.000 2.684 37 T HA -0.184 4.168 4.350 0.002 0.000 0.267 37 T C 1.817 176.525 174.700 0.013 0.000 1.036 37 T CA 1.814 63.905 62.100 -0.015 0.000 1.148 37 T CB -0.399 68.447 68.868 -0.037 0.000 0.863 37 T HN 0.428 nan 8.240 nan 0.000 0.436 38 N N 1.097 119.813 118.700 0.027 0.000 2.244 38 N HA 0.010 4.751 4.740 0.002 0.000 0.183 38 N C 1.705 177.249 175.510 0.058 0.000 1.016 38 N CA 0.443 53.522 53.050 0.049 0.000 0.866 38 N CB -0.594 37.938 38.487 0.074 0.000 0.980 38 N HN 0.225 nan 8.380 nan 0.000 0.430 39 L N 1.548 122.803 121.223 0.053 0.000 2.017 39 L HA -0.035 4.307 4.340 0.002 0.000 0.208 39 L C 1.507 178.423 176.870 0.077 0.000 1.073 39 L CA 1.698 56.554 54.840 0.027 0.000 0.745 39 L CB -0.801 41.219 42.059 -0.066 0.000 0.894 39 L HN 0.058 nan 8.230 nan 0.000 0.432 40 N N 0.052 118.817 118.700 0.109 0.000 2.223 40 N HA -0.179 4.562 4.740 0.002 0.000 0.185 40 N C 1.734 177.298 175.510 0.090 0.000 1.016 40 N CA 1.361 54.498 53.050 0.145 0.000 0.863 40 N CB -0.154 38.399 38.487 0.110 0.000 0.983 40 N HN 0.502 nan 8.380 nan 0.000 0.429 41 K N 0.811 121.248 120.400 0.062 0.000 2.057 41 K HA 0.028 4.350 4.320 0.002 0.000 0.206 41 K C 2.133 178.764 176.600 0.050 0.000 1.050 41 K CA 1.123 57.438 56.287 0.046 0.000 0.935 41 K CB -0.103 32.418 32.500 0.035 0.000 0.715 41 K HN 0.091 nan 8.250 nan 0.000 0.439 42 A N 1.508 124.362 122.820 0.056 0.000 1.858 42 A HA -0.071 4.250 4.320 0.002 0.000 0.216 42 A C 1.517 179.138 177.584 0.062 0.000 1.190 42 A CA 1.112 53.181 52.037 0.054 0.000 0.617 42 A CB -0.557 18.473 19.000 0.051 0.000 0.827 42 A HN 0.046 nan 8.150 nan 0.000 0.443 48 A N 0.780 123.615 122.820 0.026 0.000 2.030 48 A HA 0.418 4.739 4.320 0.002 0.000 0.215 48 A C 2.043 179.650 177.584 0.039 0.000 1.164 48 A CA 0.739 52.791 52.037 0.025 0.000 0.697 48 A CB -0.771 18.243 19.000 0.022 0.000 0.827 48 A HN 0.470 nan 8.150 nan 0.000 0.457 49 L N -0.548 120.709 121.223 0.056 0.000 2.191 49 L HA -0.179 4.162 4.340 0.002 0.000 0.212 49 L C 2.931 179.878 176.870 0.128 0.000 1.103 49 L CA 0.878 55.772 54.840 0.090 0.000 0.769 49 L CB -0.518 41.599 42.059 0.096 0.000 0.908 49 L HN 0.424 nan 8.230 nan 0.000 0.438 50 A N 0.255 123.122 122.820 0.079 0.000 1.972 50 A HA -0.169 4.153 4.320 0.002 0.000 0.219 50 A C 1.971 179.514 177.584 -0.069 0.000 1.169 50 A CA 1.514 53.555 52.037 0.007 0.000 0.635 50 A CB -0.432 18.549 19.000 -0.032 0.000 0.810 50 A HN 0.455 nan 8.150 nan 0.000 0.446 51 N N 0.176 118.866 118.700 -0.017 0.000 2.515 51 N HA -0.011 4.731 4.740 0.002 0.000 0.185 51 N C -0.113 175.406 175.510 0.015 0.000 1.109 51 N CA 0.531 53.568 53.050 -0.021 0.000 0.903 51 N CB 0.088 38.571 38.487 -0.008 0.000 0.969 51 N HN 0.532 nan 8.380 nan 0.000 0.450 52 K N 1.390 121.830 120.400 0.065 0.000 2.172 52 K HA 0.187 4.508 4.320 0.002 0.000 0.276 52 K C 0.425 177.133 176.600 0.179 0.000 1.013 52 K CA -0.395 55.952 56.287 0.099 0.000 0.913 52 K CB 1.311 33.870 32.500 0.097 0.000 1.055 52 K HN -0.005 nan 8.250 nan 0.000 0.461 53 S N 0.877 116.665 115.700 0.145 0.000 2.573 53 S HA -0.049 4.422 4.470 0.002 0.000 0.277 53 S C 1.320 176.053 174.600 0.222 0.000 1.346 53 S CA -0.745 57.574 58.200 0.200 0.000 1.034 53 S CB 1.236 64.500 63.200 0.106 0.000 0.879 53 S HN 0.477 nan 8.310 nan 0.000 0.528 54 V N 1.705 121.769 119.914 0.250 0.000 2.469 54 V HA -0.184 3.938 4.120 0.002 0.000 0.251 54 V C 2.254 178.329 176.094 -0.031 0.000 1.064 54 V CA 2.576 64.888 62.300 0.019 0.000 1.066 54 V CB -1.093 30.676 31.823 -0.090 0.000 0.667 54 V HN 0.952 nan 8.190 nan 0.000 0.461 55 E N -0.095 120.092 120.200 -0.021 0.000 2.077 55 E HA -0.183 4.168 4.350 0.002 0.000 0.193 55 E C 2.322 178.902 176.600 -0.034 0.000 0.989 55 E CA 1.444 57.813 56.400 -0.051 0.000 0.800 55 E CB -0.343 29.331 29.700 -0.042 0.000 0.746 55 E HN 0.588 nan 8.360 nan 0.000 0.452 56 E N 0.126 120.327 120.200 0.003 0.000 2.152 56 E HA -0.122 4.229 4.350 0.002 0.000 0.192 56 E C 1.973 178.578 176.600 0.008 0.000 0.983 56 E CA 0.301 56.705 56.400 0.006 0.000 0.818 56 E CB -0.028 29.688 29.700 0.026 0.000 0.758 56 E HN 0.170 nan 8.360 nan 0.000 0.467 57 L N 0.404 121.640 121.223 0.022 0.000 1.994 57 L HA -0.163 4.179 4.340 0.002 0.000 0.208 57 L C 2.321 179.182 176.870 -0.016 0.000 1.071 57 L CA 1.440 56.291 54.840 0.019 0.000 0.745 57 L CB -0.535 41.539 42.059 0.026 0.000 0.892 57 L HN -0.066 nan 8.230 nan 0.000 0.431 58 V N -0.137 119.750 119.914 -0.045 0.000 2.809 58 V HA -0.114 4.007 4.120 0.002 0.000 0.256 58 V C 2.664 178.720 176.094 -0.063 0.000 1.080 58 V CA 1.054 63.316 62.300 -0.064 0.000 1.102 58 V CB -1.167 30.595 31.823 -0.101 0.000 0.705 58 V HN 0.568 nan 8.190 nan 0.000 0.475 59 A N -0.532 122.256 122.820 -0.055 0.000 2.019 59 A HA -0.138 4.183 4.320 0.002 0.000 0.219 59 A C 0.882 178.444 177.584 -0.037 0.000 1.164 59 A CA 1.502 53.508 52.037 -0.052 0.000 0.644 59 A CB -0.105 18.871 19.000 -0.041 0.000 0.805 59 A HN 0.551 nan 8.150 nan 0.000 0.449 60 D N -0.163 120.222 120.400 -0.024 0.000 2.472 60 D HA 0.229 4.870 4.640 0.002 0.000 0.248 60 D C 0.110 176.405 176.300 -0.008 0.000 1.271 60 D CA -0.432 53.559 54.000 -0.015 0.000 0.888 60 D CB 0.981 41.776 40.800 -0.008 0.000 1.337 60 D HN -0.011 nan 8.370 nan 0.000 0.526 61 L N 0.530 121.746 121.223 -0.011 0.000 2.376 61 L HA -0.043 4.299 4.340 0.002 0.000 0.219 61 L C 1.677 178.548 176.870 0.003 0.000 1.133 61 L CA 1.178 56.016 54.840 -0.003 0.000 0.816 61 L CB -0.527 41.529 42.059 -0.005 0.000 0.933 61 L HN 0.231 nan 8.230 nan 0.000 0.449 62 D N 0.119 120.520 120.400 0.000 0.000 2.182 62 D HA -0.142 4.499 4.640 0.002 0.000 0.201 62 D C 1.863 178.167 176.300 0.006 0.000 0.986 62 D CA 1.597 55.599 54.000 0.003 0.000 0.847 62 D CB 0.168 40.968 40.800 0.001 0.000 0.942 62 D HN 0.421 nan 8.370 nan 0.000 0.467 63 S N -0.084 115.620 115.700 0.007 0.000 2.671 63 S HA 0.169 4.640 4.470 0.002 0.000 0.220 63 S C 0.484 175.093 174.600 0.015 0.000 0.951 63 S CA -0.489 57.717 58.200 0.010 0.000 0.932 63 S CB 0.181 63.387 63.200 0.010 0.000 0.777 63 S HN -0.126 nan 8.310 nan 0.000 0.508 64 V N 2.776 122.699 119.914 0.015 0.000 2.483 64 V HA 0.431 4.553 4.120 0.002 0.000 0.295 64 V C -2.519 173.586 176.094 0.019 0.000 1.035 64 V CA -2.391 59.921 62.300 0.019 0.000 0.896 64 V CB 1.212 33.047 31.823 0.019 0.000 0.986 64 V HN 0.116 nan 8.190 nan 0.000 0.447 65 P HA -0.031 nan 4.420 nan 0.000 0.258 65 P C 0.863 178.174 177.300 0.020 0.000 1.172 65 P CA 0.456 63.568 63.100 0.020 0.000 0.762 65 P CB 0.404 32.117 31.700 0.022 0.000 0.764 66 E N 4.114 124.325 120.200 0.017 0.000 2.273 66 E HA -0.291 4.060 4.350 0.002 0.000 0.198 66 E C 1.364 177.976 176.600 0.020 0.000 1.002 66 E CA 1.103 57.513 56.400 0.017 0.000 0.828 66 E CB -0.066 29.643 29.700 0.015 0.000 0.747 66 E HN 0.438 nan 8.360 nan 0.000 0.491 67 N N 0.878 119.590 118.700 0.020 0.000 2.515 67 N HA -0.125 4.617 4.740 0.002 0.000 0.185 67 N C 1.534 177.059 175.510 0.025 0.000 1.109 67 N CA 1.064 54.127 53.050 0.021 0.000 0.903 67 N CB -0.057 38.442 38.487 0.020 0.000 0.969 67 N HN 0.498 nan 8.380 nan 0.000 0.450 68 I N -4.857 115.729 120.570 0.026 0.000 4.390 68 I HA 0.340 4.511 4.170 0.002 0.000 0.334 68 I C 1.849 177.984 176.117 0.030 0.000 1.379 68 I CA -0.666 60.652 61.300 0.030 0.000 1.197 68 I CB 0.242 38.262 38.000 0.033 0.000 1.396 68 I HN -0.208 nan 8.210 nan 0.000 0.511 69 R N 1.814 122.329 120.500 0.026 0.000 2.083 69 R HA -0.112 4.230 4.340 0.002 0.000 0.237 69 R C 1.864 178.180 176.300 0.026 0.000 1.137 69 R CA 2.666 58.779 56.100 0.023 0.000 0.951 69 R CB -0.279 30.033 30.300 0.020 0.000 0.851 69 R HN 0.405 nan 8.270 nan 0.000 0.434 70 T N 0.490 115.063 114.554 0.032 0.000 2.746 70 T HA -0.139 4.212 4.350 0.002 0.000 0.267 70 T C 1.807 176.536 174.700 0.048 0.000 1.039 70 T CA 1.363 63.488 62.100 0.041 0.000 1.142 70 T CB -0.333 68.561 68.868 0.044 0.000 0.866 70 T HN 0.463 nan 8.240 nan 0.000 0.444 71 A N 1.072 123.920 122.820 0.047 0.000 1.877 71 A HA -0.065 4.256 4.320 0.002 0.000 0.216 71 A C 2.597 180.207 177.584 0.044 0.000 1.186 71 A CA 1.549 53.619 52.037 0.055 0.000 0.620 71 A CB -1.024 18.006 19.000 0.050 0.000 0.822 71 A HN 0.368 nan 8.150 nan 0.000 0.443 72 V N 0.068 120.000 119.914 0.029 0.000 2.427 72 V HA -0.233 3.889 4.120 0.002 0.000 0.248 72 V C 2.608 178.699 176.094 -0.005 0.000 1.051 72 V CA 2.173 64.478 62.300 0.008 0.000 1.048 72 V CB -0.903 30.925 31.823 0.008 0.000 0.666 72 V HN 0.670 nan 8.190 nan 0.000 0.456 73 R N 0.574 121.078 120.500 0.007 0.000 2.070 73 R HA -0.179 4.162 4.340 0.002 0.000 0.233 73 R C 2.251 178.552 176.300 0.002 0.000 1.137 73 R CA 2.129 58.230 56.100 0.002 0.000 0.945 73 R CB -0.252 30.059 30.300 0.019 0.000 0.845 73 R HN 0.522 nan 8.270 nan 0.000 0.430 74 N N 0.562 119.282 118.700 0.034 0.000 2.135 74 N HA -0.104 4.637 4.740 0.002 0.000 0.186 74 N C 1.332 176.825 175.510 -0.029 0.000 1.027 74 N CA 1.264 54.344 53.050 0.050 0.000 0.849 74 N CB -0.450 38.114 38.487 0.129 0.000 1.002 74 N HN 0.333 nan 8.380 nan 0.000 0.425 75 N N 0.291 119.008 118.700 0.028 0.000 2.290 75 N HA -0.006 4.735 4.740 0.002 0.000 0.179 75 N C 1.796 177.290 175.510 -0.026 0.000 1.016 75 N CA 0.859 53.941 53.050 0.053 0.000 0.871 75 N CB -0.305 38.261 38.487 0.133 0.000 0.987 75 N HN 0.253 nan 8.380 nan 0.000 0.431 76 G N 0.594 109.364 108.800 -0.050 0.000 2.402 76 G HA2 -0.136 3.826 3.960 0.002 0.000 0.216 76 G HA3 -0.136 3.826 3.960 0.002 0.000 0.216 76 G C 1.569 176.408 174.900 -0.101 0.000 1.162 76 G CA 0.992 46.042 45.100 -0.083 0.000 0.777 76 G HN 0.385 nan 8.290 nan 0.000 0.539 77 G N 0.783 109.508 108.800 -0.126 0.000 2.408 77 G HA2 0.081 4.042 3.960 0.002 0.000 0.217 77 G HA3 0.081 4.042 3.960 0.002 0.000 0.217 77 G C 1.759 176.512 174.900 -0.244 0.000 1.150 77 G CA 1.329 46.327 45.100 -0.170 0.000 0.776 77 G HN 0.558 nan 8.290 nan 0.000 0.542 78 G N -0.028 108.545 108.800 -0.378 0.000 2.421 78 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 78 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 78 G C 1.639 176.462 174.900 -0.130 0.000 1.171 78 G CA 1.428 46.117 45.100 -0.685 0.000 0.775 78 G HN 0.516 nan 8.290 nan 0.000 0.543 79 H N 1.345 120.352 119.070 -0.105 0.000 2.299 79 H HA 0.154 4.711 4.556 0.002 0.000 0.302 79 H C 2.700 178.043 175.328 0.024 0.000 1.078 79 H CA 1.789 57.900 56.048 0.106 0.000 1.323 79 H CB -0.599 29.221 29.762 0.098 0.000 1.381 79 H HN 0.257 nan 8.280 nan 0.000 0.498 80 A N 0.750 123.461 122.820 -0.183 0.000 1.883 80 A HA -0.226 4.095 4.320 0.002 0.000 0.217 80 A C 2.300 179.718 177.584 -0.276 0.000 1.186 80 A CA 1.849 53.727 52.037 -0.264 0.000 0.624 80 A CB -0.502 18.363 19.000 -0.225 0.000 0.822 80 A HN 0.548 nan 8.150 nan 0.000 0.444 81 N N -0.475 118.007 118.700 -0.365 0.000 2.084 81 N HA -0.130 4.611 4.740 0.002 0.000 0.190 81 N C 1.535 176.671 175.510 -0.622 0.000 1.030 81 N CA 1.865 54.529 53.050 -0.643 0.000 0.849 81 N CB -0.712 37.074 38.487 -1.168 0.000 1.012 81 N HN 0.729 nan 8.380 nan 0.000 0.423 82 H N 0.187 118.982 119.070 -0.459 0.000 2.395 82 H HA 0.025 4.582 4.556 0.002 0.000 0.299 82 H C 1.952 176.925 175.328 -0.591 0.000 1.070 82 H CA 1.298 56.964 56.048 -0.638 0.000 1.356 82 H CB 0.063 29.261 29.762 -0.939 0.000 1.401 82 H HN 0.065 nan 8.280 nan 0.000 0.524 83 K N 0.933 121.268 120.400 -0.107 0.000 2.032 83 K HA -0.144 4.177 4.320 0.002 0.000 0.209 83 K C 2.004 178.651 176.600 0.079 0.000 1.048 83 K CA 1.152 57.534 56.287 0.158 0.000 0.927 83 K CB -0.557 31.949 32.500 0.010 0.000 0.712 83 K HN 0.240 nan 8.250 nan 0.000 0.441 84 L N -0.121 121.092 121.223 -0.018 0.000 2.027 84 L HA 0.014 4.355 4.340 0.002 0.000 0.206 84 L C 2.049 178.990 176.870 0.119 0.000 1.074 84 L CA 1.601 56.472 54.840 0.052 0.000 0.745 84 L CB -0.888 41.195 42.059 0.040 0.000 0.898 84 L HN 0.264 nan 8.230 nan 0.000 0.433 85 F N -0.259 119.600 119.950 -0.151 0.000 2.091 85 F HA -0.283 4.245 4.527 0.002 0.000 0.299 85 F C 1.963 177.796 175.800 0.055 0.000 1.103 85 F CA 1.952 59.889 58.000 -0.105 0.000 1.228 85 F CB -0.933 37.894 39.000 -0.289 0.000 0.984 85 F HN 0.212 nan 8.300 nan 0.000 0.477 86 W N 0.091 121.497 121.300 0.176 0.000 2.342 86 W HA -0.241 4.419 4.660 0.001 0.000 0.297 86 W C 2.631 179.188 176.519 0.064 0.000 1.213 86 W CA 1.229 58.616 57.345 0.070 0.000 1.251 86 W CB -1.197 28.321 29.460 0.096 0.000 1.136 86 W HN 0.126 nan 8.180 nan 0.000 0.526 87 T N -1.283 113.433 114.554 0.270 0.000 3.072 87 T HA -0.032 4.319 4.350 0.002 0.000 0.266 87 T C 1.351 176.122 174.700 0.118 0.000 1.127 87 T CA 0.712 62.918 62.100 0.177 0.000 1.107 87 T CB -0.430 68.519 68.868 0.137 0.000 0.910 87 T HN 0.174 nan 8.240 nan 0.000 0.513 88 L N 0.153 121.423 121.223 0.078 0.000 2.592 88 L HA 0.444 4.785 4.340 0.002 0.000 0.227 88 L C 0.362 177.173 176.870 -0.098 0.000 1.127 88 L CA -0.061 54.776 54.840 -0.005 0.000 0.884 88 L CB -0.085 42.004 42.059 0.051 0.000 1.065 88 L HN 0.250 nan 8.230 nan 0.000 0.457 89 L N -1.302 119.896 121.223 -0.043 0.000 2.330 89 L HA 0.630 4.971 4.340 0.002 0.000 0.271 89 L C -0.127 176.673 176.870 -0.116 0.000 1.013 89 L CA -0.425 54.333 54.840 -0.137 0.000 0.816 89 L CB 1.905 43.870 42.059 -0.155 0.000 1.287 89 L HN -0.162 nan 8.230 nan 0.000 0.435 90 S N 0.475 116.020 115.700 -0.257 0.000 2.556 90 S HA 0.407 4.878 4.470 0.002 0.000 0.280 90 S C -2.436 172.029 174.600 -0.224 0.000 1.141 90 S CA -0.781 57.285 58.200 -0.222 0.000 0.883 90 S CB 2.029 65.189 63.200 -0.066 0.000 1.103 90 S HN 0.447 nan 8.310 nan 0.000 0.453 91 P HA 0.082 nan 4.420 nan 0.000 0.233 91 P C 0.123 177.400 177.300 -0.038 0.000 1.167 91 P CA 0.635 63.675 63.100 -0.100 0.000 0.770 91 P CB -0.050 31.607 31.700 -0.072 0.000 0.837 92 N N -0.253 118.425 118.700 -0.037 0.000 2.275 92 N HA 0.124 4.865 4.740 0.002 0.000 0.236 92 N C 1.089 176.588 175.510 -0.018 0.000 1.154 92 N CA 0.082 53.126 53.050 -0.011 0.000 0.866 92 N CB 0.796 39.285 38.487 0.005 0.000 1.093 92 N HN 0.122 nan 8.380 nan 0.000 0.515 93 G N -0.561 108.205 108.800 -0.057 0.000 2.531 93 G HA2 0.571 4.532 3.960 0.002 0.000 0.253 93 G HA3 0.571 4.532 3.960 0.002 0.000 0.253 93 G C 0.560 175.435 174.900 -0.041 0.000 1.439 93 G CA 0.256 45.311 45.100 -0.075 0.000 1.056 93 G HN 0.322 nan 8.290 nan 0.000 0.555 94 G N -2.318 106.458 108.800 -0.040 0.000 2.568 94 G HA2 0.446 4.408 3.960 0.002 0.000 0.222 94 G HA3 0.446 4.408 3.960 0.002 0.000 0.222 94 G C 1.060 176.090 174.900 0.217 0.000 1.321 94 G CA 0.628 45.770 45.100 0.069 0.000 0.893 94 G HN 2.758 nan 8.290 nan 0.000 0.569 95 G N -0.669 108.228 108.800 0.162 0.000 2.514 95 G HA2 0.234 4.196 3.960 0.002 0.000 0.265 95 G HA3 0.234 4.196 3.960 0.002 0.000 0.265 95 G C 0.054 174.957 174.900 0.004 0.000 1.150 95 G CA 1.488 46.639 45.100 0.085 0.000 0.959 95 G HN 2.048 nan 8.290 nan 0.000 0.556 96 E N 0.239 120.268 120.200 -0.284 0.000 2.390 96 E HA 0.596 4.947 4.350 0.002 0.000 0.277 96 E C -2.784 173.145 176.600 -1.119 0.000 0.939 96 E CA -1.846 54.002 56.400 -0.920 0.000 0.769 96 E CB 2.193 31.488 29.700 -0.676 0.000 1.251 96 E HN 0.344 nan 8.360 nan 0.000 0.450 97 P HA 0.079 nan 4.420 nan 0.000 0.269 97 P C -0.942 175.977 177.300 -0.636 0.000 1.217 97 P CA 0.164 62.538 63.100 -1.210 0.000 0.783 97 P CB 0.689 31.536 31.700 -1.422 0.000 0.898 98 T N -2.349 111.990 114.554 -0.359 0.000 2.696 98 T HA 0.689 5.040 4.350 0.002 0.000 0.291 98 T C 0.448 175.065 174.700 -0.138 0.000 1.095 98 T CA -0.192 61.774 62.100 -0.223 0.000 1.026 98 T CB 1.119 69.897 68.868 -0.148 0.000 1.390 98 T HN 0.689 nan 8.240 nan 0.000 0.513 99 G N 0.748 109.493 108.800 -0.092 0.000 2.582 99 G HA2 0.028 3.989 3.960 0.002 0.000 0.288 99 G HA3 0.028 3.989 3.960 0.002 0.000 0.288 99 G C 1.208 176.089 174.900 -0.033 0.000 1.247 99 G CA 1.051 46.124 45.100 -0.044 0.000 0.972 99 G HN 1.824 nan 8.290 nan 0.000 0.557 100 A N -1.433 121.399 122.820 0.020 0.000 1.933 100 A HA 0.202 4.523 4.320 0.002 0.000 0.218 100 A C 2.591 180.211 177.584 0.060 0.000 1.175 100 A CA 2.680 54.757 52.037 0.067 0.000 0.628 100 A CB -0.351 18.727 19.000 0.129 0.000 0.814 100 A HN 1.670 nan 8.150 nan 0.000 0.444 101 L N -0.116 121.122 121.223 0.025 0.000 2.017 101 L HA -0.096 4.246 4.340 0.002 0.000 0.208 101 L C 2.666 179.385 176.870 -0.251 0.000 1.073 101 L CA 2.309 57.051 54.840 -0.163 0.000 0.745 101 L CB -0.796 41.198 42.059 -0.108 0.000 0.894 101 L HN 0.331 nan 8.230 nan 0.000 0.432 102 A N -0.924 121.755 122.820 -0.234 0.000 1.933 102 A HA -0.225 4.096 4.320 0.002 0.000 0.218 102 A C 2.159 179.639 177.584 -0.172 0.000 1.175 102 A CA 1.836 53.705 52.037 -0.280 0.000 0.628 102 A CB -0.631 18.197 19.000 -0.287 0.000 0.814 102 A HN 0.640 nan 8.150 nan 0.000 0.444 103 E N -0.898 119.238 120.200 -0.107 0.000 2.051 103 E HA -0.222 4.130 4.350 0.002 0.000 0.192 103 E C 2.082 178.655 176.600 -0.044 0.000 0.991 103 E CA 1.319 57.685 56.400 -0.057 0.000 0.799 103 E CB -0.114 29.572 29.700 -0.022 0.000 0.748 103 E HN 0.669 nan 8.360 nan 0.000 0.449 104 E N 1.117 121.282 120.200 -0.058 0.000 2.072 104 E HA -0.132 4.220 4.350 0.002 0.000 0.191 104 E C 1.874 178.447 176.600 -0.044 0.000 0.985 104 E CA 0.834 57.204 56.400 -0.051 0.000 0.801 104 E CB -0.126 29.512 29.700 -0.105 0.000 0.750 104 E HN 0.216 nan 8.360 nan 0.000 0.452 105 I N 0.804 121.325 120.570 -0.080 0.000 2.226 105 I HA -0.275 3.896 4.170 0.002 0.000 0.245 105 I C 1.738 177.953 176.117 0.164 0.000 1.100 105 I CA 0.963 62.302 61.300 0.065 0.000 1.374 105 I CB -0.342 37.537 38.000 -0.202 0.000 1.057 105 I HN 0.158 nan 8.210 nan 0.000 0.413 106 N N 0.055 118.778 118.700 0.039 0.000 2.244 106 N HA -0.159 4.582 4.740 0.002 0.000 0.183 106 N C 1.964 177.502 175.510 0.048 0.000 1.016 106 N CA 1.369 54.451 53.050 0.053 0.000 0.866 106 N CB -0.299 38.188 38.487 0.000 0.000 0.980 106 N HN 0.234 nan 8.380 nan 0.000 0.430 107 S N 0.213 115.923 115.700 0.016 0.000 2.357 107 S HA -0.006 4.466 4.470 0.002 0.000 0.221 107 S C 2.014 176.587 174.600 -0.044 0.000 1.031 107 S CA 0.714 58.909 58.200 -0.008 0.000 0.982 107 S CB -0.141 63.052 63.200 -0.013 0.000 0.853 107 S HN 0.036 nan 8.310 nan 0.000 0.458 108 V N 0.497 120.353 119.914 -0.096 0.000 2.379 108 V HA 0.039 4.160 4.120 0.002 0.000 0.245 108 V C 1.698 177.534 176.094 -0.430 0.000 1.044 108 V CA 1.583 63.692 62.300 -0.317 0.000 1.036 108 V CB -0.699 30.808 31.823 -0.528 0.000 0.664 108 V HN 0.549 nan 8.190 nan 0.000 0.453 109 F N -0.306 119.688 119.950 0.073 0.000 2.721 109 F HA 0.519 5.047 4.527 0.003 0.000 0.301 109 F C 1.880 177.718 175.800 0.064 0.000 1.096 109 F CA 0.764 58.825 58.000 0.100 0.000 1.308 109 F CB 0.435 39.552 39.000 0.195 0.000 1.086 109 F HN 0.232 nan 8.300 nan 0.000 0.587 110 G N 0.410 109.313 108.800 0.171 0.000 2.358 110 G HA2 -0.215 3.746 3.960 0.002 0.000 0.224 110 G HA3 -0.215 3.746 3.960 0.002 0.000 0.224 110 G C 0.312 175.269 174.900 0.095 0.000 1.073 110 G CA 0.152 45.315 45.100 0.104 0.000 0.635 110 G HN 0.826 nan 8.290 nan 0.000 0.509 111 S N -1.707 114.075 115.700 0.136 0.000 2.627 111 S HA 0.562 5.033 4.470 0.002 0.000 0.268 111 S C 0.214 174.897 174.600 0.138 0.000 1.130 111 S CA 0.425 58.683 58.200 0.097 0.000 0.819 111 S CB 0.541 63.771 63.200 0.050 0.000 1.100 111 S HN 1.365 nan 8.310 nan 0.000 0.465 112 F N 1.899 121.798 119.950 -0.085 0.000 2.186 112 F HA 0.084 4.613 4.527 0.003 0.000 0.299 112 F C 1.441 177.175 175.800 -0.109 0.000 1.090 112 F CA 2.008 59.921 58.000 -0.145 0.000 1.307 112 F CB -0.934 37.904 39.000 -0.269 0.000 1.019 112 F HN 0.747 nan 8.300 nan 0.000 0.489 113 D N 0.173 120.440 120.400 -0.221 0.000 2.117 113 D HA -0.185 4.457 4.640 0.002 0.000 0.197 113 D C 2.139 178.284 176.300 -0.258 0.000 0.987 113 D CA 1.675 55.476 54.000 -0.332 0.000 0.829 113 D CB -0.218 40.481 40.800 -0.168 0.000 0.961 113 D HN 0.281 nan 8.370 nan 0.000 0.460 114 K N -0.363 119.978 120.400 -0.097 0.000 2.097 114 K HA -0.102 4.219 4.320 0.002 0.000 0.205 114 K C 1.943 178.512 176.600 -0.051 0.000 1.050 114 K CA 0.597 56.868 56.287 -0.027 0.000 0.938 114 K CB -0.232 32.317 32.500 0.081 0.000 0.718 114 K HN 0.155 nan 8.250 nan 0.000 0.442 115 F N 2.592 122.408 119.950 -0.224 0.000 2.102 115 F HA -0.185 4.344 4.527 0.003 0.000 0.298 115 F C 1.798 177.380 175.800 -0.364 0.000 1.105 115 F CA 1.547 59.287 58.000 -0.434 0.000 1.239 115 F CB -0.025 38.675 39.000 -0.500 0.000 0.991 115 F HN -0.180 nan 8.300 nan 0.000 0.474 116 K N 0.268 120.223 120.400 -0.742 0.000 2.097 116 K HA -0.188 4.133 4.320 0.002 0.000 0.206 116 K C 1.960 178.352 176.600 -0.347 0.000 1.049 116 K CA 1.925 57.698 56.287 -0.857 0.000 0.933 116 K CB -0.323 31.426 32.500 -1.252 0.000 0.717 116 K HN 0.478 nan 8.250 nan 0.000 0.442 117 E N 0.854 120.889 120.200 -0.274 0.000 2.051 117 E HA -0.207 4.144 4.350 0.002 0.000 0.192 117 E C 2.199 178.749 176.600 -0.083 0.000 0.991 117 E CA 1.049 57.375 56.400 -0.124 0.000 0.799 117 E CB -0.019 29.624 29.700 -0.095 0.000 0.748 117 E HN 0.341 nan 8.360 nan 0.000 0.449 118 Q N -0.053 119.679 119.800 -0.113 0.000 2.079 118 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 118 Q C 2.022 177.973 176.000 -0.082 0.000 0.974 118 Q CA 1.127 56.895 55.803 -0.058 0.000 0.840 118 Q CB -0.175 28.576 28.738 0.021 0.000 0.898 118 Q HN 0.228 nan 8.270 nan 0.000 0.430 119 F N 1.044 120.785 119.950 -0.348 0.000 2.102 119 F HA -0.186 4.342 4.527 0.002 0.000 0.298 119 F C 2.184 177.934 175.800 -0.083 0.000 1.105 119 F CA 1.370 59.222 58.000 -0.246 0.000 1.239 119 F CB -0.247 38.540 39.000 -0.356 0.000 0.991 119 F HN 0.007 nan 8.300 nan 0.000 0.474 120 A N 0.119 123.042 122.820 0.173 0.000 1.972 120 A HA -0.066 4.255 4.320 0.002 0.000 0.219 120 A C 2.343 179.891 177.584 -0.061 0.000 1.169 120 A CA 1.626 53.717 52.037 0.090 0.000 0.635 120 A CB -1.460 17.642 19.000 0.170 0.000 0.810 120 A HN 0.482 nan 8.150 nan 0.000 0.446 121 A N -0.173 122.611 122.820 -0.061 0.000 1.898 121 A HA 0.207 4.529 4.320 0.002 0.000 0.216 121 A C 2.484 180.005 177.584 -0.105 0.000 1.181 121 A CA 1.906 53.903 52.037 -0.066 0.000 0.620 121 A CB -0.921 18.055 19.000 -0.039 0.000 0.819 121 A HN 0.991 nan 8.150 nan 0.000 0.442 122 A N -0.161 122.561 122.820 -0.162 0.000 1.898 122 A HA 0.208 4.529 4.320 0.002 0.000 0.216 122 A C 2.485 179.917 177.584 -0.255 0.000 1.181 122 A CA 1.957 53.878 52.037 -0.194 0.000 0.620 122 A CB -0.941 17.911 19.000 -0.246 0.000 0.819 122 A HN 0.992 nan 8.150 nan 0.000 0.442 123 A N -0.276 122.321 122.820 -0.371 0.000 1.898 123 A HA 0.235 4.556 4.320 0.002 0.000 0.216 123 A C 2.416 179.862 177.584 -0.230 0.000 1.181 123 A CA 1.865 53.681 52.037 -0.367 0.000 0.620 123 A CB -0.832 17.902 19.000 -0.444 0.000 0.819 123 A HN 1.022 nan 8.150 nan 0.000 0.442 124 A N -0.852 121.865 122.820 -0.172 0.000 2.067 124 A HA 0.281 4.602 4.320 0.002 0.000 0.217 124 A C 2.143 179.685 177.584 -0.070 0.000 1.156 124 A CA 1.413 53.379 52.037 -0.118 0.000 0.683 124 A CB -0.811 18.136 19.000 -0.089 0.000 0.808 124 A HN 0.675 nan 8.150 nan 0.000 0.455 125 G N -0.808 107.950 108.800 -0.069 0.000 2.777 125 G HA2 0.086 4.048 3.960 0.002 0.000 0.211 125 G HA3 0.086 4.048 3.960 0.002 0.000 0.211 125 G C 0.877 175.780 174.900 0.005 0.000 1.149 125 G CA 0.004 45.091 45.100 -0.023 0.000 0.785 125 G HN 0.417 nan 8.290 nan 0.000 0.536 126 R N 0.657 121.133 120.500 -0.040 0.000 2.345 126 R HA 0.182 4.523 4.340 0.002 0.000 0.331 126 R C -1.181 175.122 176.300 0.006 0.000 1.067 126 R CA -1.485 54.599 56.100 -0.027 0.000 0.962 126 R CB -1.030 29.211 30.300 -0.098 0.000 0.987 126 R HN -0.017 nan 8.270 nan 0.000 0.451 127 F N 5.508 125.403 119.950 -0.091 0.000 2.445 127 F HA 0.483 5.011 4.527 0.002 0.000 0.359 127 F C 1.119 176.844 175.800 -0.125 0.000 1.101 127 F CA 1.397 59.342 58.000 -0.092 0.000 1.177 127 F CB 0.551 39.510 39.000 -0.069 0.000 1.110 127 F HN 0.895 nan 8.300 nan 0.000 0.522 128 G N 3.255 111.683 108.800 -0.620 0.000 2.508 128 G HA2 -0.148 3.814 3.960 0.002 0.000 0.220 128 G HA3 -0.148 3.814 3.960 0.002 0.000 0.220 128 G C -0.843 173.763 174.900 -0.489 0.000 1.287 128 G CA -0.526 44.255 45.100 -0.532 0.000 0.916 128 G HN 0.782 nan 8.290 nan 0.000 0.574 129 S N 0.324 115.651 115.700 -0.620 0.000 2.586 129 S HA 0.804 5.275 4.470 0.002 0.000 0.274 129 S C 0.763 174.973 174.600 -0.650 0.000 1.281 129 S CA 0.964 58.558 58.200 -1.011 0.000 1.035 129 S CB 1.121 63.157 63.200 -1.940 0.000 0.962 129 S HN 2.262 nan 8.310 nan 0.000 0.512 130 G N 0.586 109.072 108.800 -0.523 0.000 2.323 130 G HA2 0.414 4.376 3.960 0.002 0.000 0.291 130 G HA3 0.414 4.376 3.960 0.002 0.000 0.291 130 G C -2.611 172.242 174.900 -0.078 0.000 1.278 130 G CA -0.907 44.193 45.100 -0.000 0.000 0.860 130 G HN 0.551 nan 8.290 nan 0.000 0.504 131 W N -0.223 120.994 121.300 -0.139 0.000 3.033 131 W HA 0.769 5.432 4.660 0.005 0.000 0.336 131 W C 0.098 176.222 176.519 -0.659 0.000 1.173 131 W CA -0.209 56.826 57.345 -0.518 0.000 1.185 131 W CB 2.434 31.392 29.460 -0.837 0.000 1.425 131 W HN 0.948 nan 8.180 nan 0.000 0.536 132 A N 1.715 124.166 122.820 -0.614 0.000 2.317 132 A HA 0.916 5.237 4.320 0.002 0.000 0.327 132 A C -1.805 175.447 177.584 -0.553 0.000 1.178 132 A CA -0.479 51.191 52.037 -0.611 0.000 0.817 132 A CB 0.537 18.992 19.000 -0.909 0.000 1.189 132 A HN 0.656 nan 8.150 nan 0.000 0.489 133 W N 0.628 121.956 121.300 0.047 0.000 3.029 133 W HA 0.618 5.280 4.660 0.003 0.000 0.339 133 W C -0.950 175.849 176.519 0.467 0.000 1.198 133 W CA -0.698 56.837 57.345 0.317 0.000 1.148 133 W CB 1.854 31.428 29.460 0.191 0.000 1.451 133 W HN 0.542 nan 8.180 nan 0.000 0.564 134 L N 3.545 125.253 121.223 0.809 0.000 2.376 134 L HA 0.826 5.168 4.340 0.002 0.000 0.275 134 L C -0.726 176.431 176.870 0.477 0.000 0.987 134 L CA -0.915 54.321 54.840 0.659 0.000 0.828 134 L CB 0.945 43.406 42.059 0.670 0.000 1.249 134 L HN 0.382 nan 8.230 nan 0.000 0.409 135 V N 2.769 122.905 119.914 0.371 0.000 3.141 135 V HA 0.781 4.903 4.120 0.002 0.000 0.312 135 V C -1.122 175.105 176.094 0.223 0.000 1.157 135 V CA -0.777 61.666 62.300 0.238 0.000 1.041 135 V CB 2.168 34.065 31.823 0.123 0.000 1.071 135 V HN 0.401 nan 8.190 nan 0.000 0.441 136 V N 2.820 122.837 119.914 0.172 0.000 2.313 136 V HA 0.484 4.605 4.120 0.002 0.000 0.278 136 V C -0.349 175.805 176.094 0.100 0.000 1.017 136 V CA -0.206 62.196 62.300 0.170 0.000 0.823 136 V CB 0.625 32.562 31.823 0.189 0.000 1.010 136 V HN 0.985 nan 8.190 nan 0.000 0.443 137 N N 4.649 123.405 118.700 0.092 0.000 2.446 137 N HA 0.339 5.081 4.740 0.002 0.000 0.265 137 N C 0.509 176.048 175.510 0.048 0.000 0.975 137 N CA -0.172 52.911 53.050 0.056 0.000 0.928 137 N CB 0.481 39.000 38.487 0.053 0.000 1.160 137 N HN 0.534 nan 8.380 nan 0.000 0.495 138 N N 3.037 121.756 118.700 0.032 0.000 2.708 138 N HA -0.192 4.550 4.740 0.002 0.000 0.251 138 N C 0.498 176.026 175.510 0.031 0.000 1.123 138 N CA 1.416 54.480 53.050 0.024 0.000 0.739 138 N CB -1.320 37.179 38.487 0.021 0.000 1.113 138 N HN 0.992 nan 8.380 nan 0.000 0.561 139 G N -1.007 107.821 108.800 0.046 0.000 2.141 139 G HA2 -0.312 3.650 3.960 0.002 0.000 0.242 139 G HA3 -0.312 3.650 3.960 0.002 0.000 0.242 139 G C -0.148 174.810 174.900 0.096 0.000 0.982 139 G CA 0.692 45.826 45.100 0.056 0.000 0.662 139 G HN 0.490 nan 8.290 nan 0.000 0.527 140 K N -0.059 120.399 120.400 0.097 0.000 2.270 140 K HA 0.651 4.972 4.320 0.002 0.000 0.255 140 K C 0.239 176.918 176.600 0.131 0.000 0.936 140 K CA -0.913 55.432 56.287 0.097 0.000 0.809 140 K CB 2.061 34.593 32.500 0.052 0.000 1.131 140 K HN 0.108 nan 8.250 nan 0.000 0.427 141 L N 3.034 124.336 121.223 0.132 0.000 2.367 141 L HA 0.201 4.542 4.340 0.002 0.000 0.275 141 L C -0.006 176.982 176.870 0.197 0.000 1.129 141 L CA 0.443 55.399 54.840 0.194 0.000 0.839 141 L CB 0.430 42.611 42.059 0.203 0.000 1.133 141 L HN 0.609 nan 8.230 nan 0.000 0.453 142 E N 3.872 124.263 120.200 0.318 0.000 2.372 142 E HA 0.481 4.832 4.350 0.002 0.000 0.279 142 E C -1.278 175.588 176.600 0.443 0.000 0.946 142 E CA -0.751 55.846 56.400 0.328 0.000 0.769 142 E CB 2.855 32.671 29.700 0.193 0.000 1.230 142 E HN 0.395 nan 8.360 nan 0.000 0.442 143 I N 2.038 122.881 120.570 0.455 0.000 2.359 143 I HA 0.365 4.536 4.170 0.002 0.000 0.294 143 I C 0.130 176.404 176.117 0.261 0.000 0.987 143 I CA -0.145 61.397 61.300 0.403 0.000 1.225 143 I CB 1.509 39.730 38.000 0.367 0.000 1.366 143 I HN 0.632 nan 8.210 nan 0.000 0.466 144 T N 1.600 116.310 114.554 0.261 0.000 2.778 144 T HA 0.744 5.096 4.350 0.002 0.000 0.293 144 T C -0.601 174.243 174.700 0.239 0.000 1.144 144 T CA -0.788 61.440 62.100 0.214 0.000 1.010 144 T CB 1.947 70.940 68.868 0.209 0.000 1.325 144 T HN 0.589 nan 8.240 nan 0.000 0.515 145 S N -0.132 115.702 115.700 0.223 0.000 2.541 145 S HA 0.797 5.269 4.470 0.002 0.000 0.271 145 S C -0.635 174.127 174.600 0.269 0.000 1.133 145 S CA -0.469 57.860 58.200 0.215 0.000 0.876 145 S CB 1.558 64.773 63.200 0.025 0.000 1.105 145 S HN 1.509 nan 8.310 nan 0.000 0.470 146 T N -0.399 114.375 114.554 0.366 0.000 2.916 146 T HA 0.819 5.170 4.350 0.002 0.000 0.292 146 T C -3.267 171.587 174.700 0.257 0.000 1.055 146 T CA -2.109 60.179 62.100 0.314 0.000 1.009 146 T CB 1.754 70.865 68.868 0.405 0.000 1.118 146 T HN 0.548 nan 8.240 nan 0.000 0.497 147 P HA 0.316 nan 4.420 nan 0.000 0.284 147 P C 0.005 177.431 177.300 0.210 0.000 1.258 147 P CA -0.110 63.065 63.100 0.125 0.000 0.824 147 P CB 0.734 32.477 31.700 0.071 0.000 1.038 148 N N 0.460 119.255 118.700 0.158 0.000 1.194 148 N HA -0.259 4.482 4.740 0.002 0.000 0.131 148 N C 0.558 176.544 175.510 0.794 0.000 0.688 148 N CA 1.240 54.538 53.050 0.414 0.000 0.927 148 N CB -1.284 37.377 38.487 0.290 0.000 1.224 148 N HN 0.539 nan 8.380 nan 0.000 0.529 149 Q N 1.283 121.393 119.800 0.517 0.000 2.175 149 Q HA 0.248 4.590 4.340 0.002 0.000 0.225 149 Q C -1.203 174.868 176.000 0.117 0.000 0.837 149 Q CA 0.199 56.180 55.803 0.296 0.000 1.032 149 Q CB 0.023 28.785 28.738 0.040 0.000 1.137 149 Q HN 0.373 nan 8.270 nan 0.000 0.483 150 D N 0.962 121.464 120.400 0.170 0.000 2.443 150 D HA 0.070 4.711 4.640 0.002 0.000 0.239 150 D C -0.107 176.196 176.300 0.005 0.000 1.136 150 D CA 0.452 54.494 54.000 0.071 0.000 0.879 150 D CB 0.997 41.853 40.800 0.093 0.000 1.195 150 D HN -0.102 nan 8.370 nan 0.000 0.443 151 S N 1.148 116.769 115.700 -0.131 0.000 2.513 151 S HA 0.468 4.939 4.470 0.002 0.000 0.299 151 S C -2.073 172.308 174.600 -0.366 0.000 1.087 151 S CA -1.721 56.273 58.200 -0.343 0.000 1.012 151 S CB 1.672 64.655 63.200 -0.362 0.000 1.044 151 S HN 0.001 nan 8.310 nan 0.000 0.485 152 P HA 0.021 nan 4.420 nan 0.000 0.222 152 P C 1.245 178.378 177.300 -0.279 0.000 1.147 152 P CA 0.737 63.589 63.100 -0.413 0.000 0.790 152 P CB 0.050 31.412 31.700 -0.563 0.000 0.780 153 L N -1.144 119.896 121.223 -0.304 0.000 2.127 153 L HA -0.162 4.179 4.340 0.002 0.000 0.211 153 L C 2.006 178.795 176.870 -0.135 0.000 1.089 153 L CA 1.411 56.133 54.840 -0.198 0.000 0.757 153 L CB -0.927 41.013 42.059 -0.198 0.000 0.899 153 L HN -0.012 nan 8.230 nan 0.000 0.434 154 S N -0.714 114.906 115.700 -0.134 0.000 2.555 154 S HA -0.090 4.381 4.470 0.002 0.000 0.230 154 S C 1.230 175.790 174.600 -0.067 0.000 0.978 154 S CA 0.772 58.920 58.200 -0.086 0.000 0.934 154 S CB -0.140 63.014 63.200 -0.076 0.000 0.766 154 S HN 0.485 nan 8.310 nan 0.000 0.533 155 E N 0.006 120.158 120.200 -0.079 0.000 2.548 155 E HA 0.307 4.658 4.350 0.002 0.000 0.206 155 E C 0.944 177.515 176.600 -0.048 0.000 1.005 155 E CA 0.004 56.371 56.400 -0.055 0.000 0.951 155 E CB 0.616 30.284 29.700 -0.053 0.000 1.035 155 E HN 0.403 nan 8.360 nan 0.000 0.470 156 G N 2.238 111.004 108.800 -0.056 0.000 2.143 156 G HA2 -0.319 3.642 3.960 0.002 0.000 0.248 156 G HA3 -0.319 3.642 3.960 0.002 0.000 0.248 156 G C 0.038 174.913 174.900 -0.043 0.000 0.991 156 G CA 0.378 45.452 45.100 -0.043 0.000 0.689 156 G HN 0.167 nan 8.290 nan 0.000 0.522 157 K N 0.067 120.426 120.400 -0.067 0.000 2.156 157 K HA 0.630 4.951 4.320 0.002 0.000 0.250 157 K C -0.449 176.098 176.600 -0.087 0.000 0.955 157 K CA -0.493 55.758 56.287 -0.060 0.000 0.855 157 K CB 1.539 33.998 32.500 -0.068 0.000 1.101 157 K HN 0.042 nan 8.250 nan 0.000 0.434 158 T N 3.829 118.358 114.554 -0.043 0.000 2.788 158 T HA 0.284 4.635 4.350 0.002 0.000 0.296 158 T C -2.588 172.105 174.700 -0.012 0.000 1.009 158 T CA -1.727 60.347 62.100 -0.042 0.000 0.949 158 T CB 1.225 70.094 68.868 0.002 0.000 0.946 158 T HN 0.236 nan 8.240 nan 0.000 0.453 159 P HA 0.299 nan 4.420 nan 0.000 0.276 159 P C 0.612 177.997 177.300 0.140 0.000 1.235 159 P CA -0.411 62.697 63.100 0.014 0.000 0.772 159 P CB 0.499 32.071 31.700 -0.213 0.000 0.871 160 I N 0.342 121.059 120.570 0.244 0.000 4.288 160 I HA 0.439 4.610 4.170 0.002 0.000 0.331 160 I C -0.289 175.987 176.117 0.264 0.000 1.322 160 I CA 0.068 61.509 61.300 0.236 0.000 1.149 160 I CB 0.479 38.631 38.000 0.252 0.000 1.112 160 I HN 0.081 nan 8.210 nan 0.000 0.403 161 L N 1.497 122.942 121.223 0.370 0.000 2.526 161 L HA 0.911 5.252 4.340 0.002 0.000 0.263 161 L C -0.926 176.276 176.870 0.554 0.000 0.943 161 L CA -0.223 54.839 54.840 0.370 0.000 0.859 161 L CB 2.025 44.260 42.059 0.293 0.000 1.313 161 L HN 0.151 nan 8.230 nan 0.000 0.406 162 G N 3.376 112.458 108.800 0.470 0.000 2.706 162 G HA2 0.620 4.582 3.960 0.002 0.000 0.297 162 G HA3 0.620 4.582 3.960 0.002 0.000 0.297 162 G C -2.562 172.436 174.900 0.164 0.000 1.403 162 G CA -0.598 44.653 45.100 0.251 0.000 0.954 162 G HN 0.717 nan 8.290 nan 0.000 0.500 163 L N 1.221 122.343 121.223 -0.169 0.000 2.376 163 L HA 0.593 4.934 4.340 0.002 0.000 0.275 163 L C -0.972 175.370 176.870 -0.880 0.000 0.987 163 L CA -0.898 53.603 54.840 -0.565 0.000 0.828 163 L CB 1.973 43.592 42.059 -0.734 0.000 1.249 163 L HN 0.469 nan 8.230 nan 0.000 0.409 164 D N 3.325 122.841 120.400 -1.473 0.000 2.339 164 D HA 0.195 4.836 4.640 0.002 0.000 0.256 164 D C 0.663 176.449 176.300 -0.857 0.000 1.214 164 D CA 0.116 52.919 54.000 -1.995 0.000 0.877 164 D CB 1.160 40.647 40.800 -2.187 0.000 1.111 164 D HN 0.408 nan 8.370 nan 0.000 0.478 165 V N 1.416 120.919 119.914 -0.685 0.000 3.214 165 V HA 0.356 4.477 4.120 0.002 0.000 0.330 165 V C 0.301 176.288 176.094 -0.179 0.000 1.403 165 V CA -1.023 61.122 62.300 -0.258 0.000 1.143 165 V CB -1.173 30.499 31.823 -0.253 0.000 1.098 165 V HN 0.286 nan 8.190 nan 0.000 0.463 166 W N 1.799 122.709 121.300 -0.650 0.000 2.181 166 W HA 0.309 4.970 4.660 0.002 0.000 0.335 166 W C 1.561 177.607 176.519 -0.788 0.000 1.310 166 W CA 0.066 56.988 57.345 -0.706 0.000 1.226 166 W CB 0.376 29.194 29.460 -1.070 0.000 1.155 166 W HN 0.244 nan 8.180 nan 0.000 0.565 167 E N 0.695 120.566 120.200 -0.549 0.000 2.160 167 E HA -0.292 4.059 4.350 0.002 0.000 0.195 167 E C 1.968 178.136 176.600 -0.719 0.000 0.991 167 E CA 1.627 57.510 56.400 -0.862 0.000 0.810 167 E CB -0.264 29.083 29.700 -0.589 0.000 0.742 167 E HN 0.656 nan 8.360 nan 0.000 0.466 168 H N -0.635 118.204 119.070 -0.385 0.000 2.489 168 H HA 0.093 4.650 4.556 0.001 0.000 0.293 168 H C 1.821 176.869 175.328 -0.467 0.000 1.066 168 H CA 0.813 56.633 56.048 -0.379 0.000 1.305 168 H CB -0.021 29.434 29.762 -0.511 0.000 1.386 168 H HN 0.122 nan 8.280 nan 0.000 0.551 169 A N 1.014 123.545 122.820 -0.483 0.000 2.119 169 A HA -0.075 4.246 4.320 0.002 0.000 0.217 169 A C 1.422 178.856 177.584 -0.249 0.000 1.153 169 A CA 0.968 52.814 52.037 -0.318 0.000 0.692 169 A CB -0.566 18.265 19.000 -0.281 0.000 0.799 169 A HN 0.772 nan 8.150 nan 0.000 0.458 170 Y N -7.330 112.731 120.300 -0.399 0.000 2.729 170 Y HA 0.396 4.948 4.550 0.002 0.000 0.266 170 Y C 1.281 177.159 175.900 -0.036 0.000 1.064 170 Y CA -0.806 57.084 58.100 -0.351 0.000 1.251 170 Y CB -0.363 37.478 38.460 -1.031 0.000 1.379 170 Y HN 0.008 nan 8.280 nan 0.000 0.569 171 Y N 1.569 121.657 120.300 -0.353 0.000 2.242 171 Y HA -0.081 4.467 4.550 -0.003 0.000 0.291 171 Y C 1.983 177.865 175.900 -0.030 0.000 1.137 171 Y CA 1.875 59.870 58.100 -0.176 0.000 1.181 171 Y CB -0.046 38.256 38.460 -0.264 0.000 0.989 171 Y HN 0.238 nan 8.280 nan 0.000 0.527 172 L N -0.331 120.928 121.223 0.060 0.000 2.131 172 L HA -0.242 4.099 4.340 0.002 0.000 0.210 172 L C 2.244 179.080 176.870 -0.057 0.000 1.092 172 L CA 1.695 56.549 54.840 0.023 0.000 0.759 172 L CB -0.406 41.682 42.059 0.048 0.000 0.903 172 L HN 0.327 nan 8.230 nan 0.000 0.435 173 N N -1.418 117.236 118.700 -0.077 0.000 2.368 173 N HA -0.051 4.690 4.740 0.002 0.000 0.178 173 N C 1.251 176.482 175.510 -0.465 0.000 1.076 173 N CA 0.406 53.293 53.050 -0.272 0.000 0.889 173 N CB 0.653 38.934 38.487 -0.344 0.000 1.040 173 N HN 0.248 nan 8.380 nan 0.000 0.463 174 Y N 0.602 120.882 120.300 -0.033 0.000 2.426 174 Y HA 0.237 4.788 4.550 0.001 0.000 0.249 174 Y C 0.920 176.721 175.900 -0.166 0.000 1.103 174 Y CA -0.337 57.743 58.100 -0.034 0.000 1.256 174 Y CB 0.482 38.979 38.460 0.062 0.000 1.208 174 Y HN -0.135 nan 8.280 nan 0.000 0.519 175 Q N 0.485 120.086 119.800 -0.331 0.000 1.932 175 Q HA -0.361 3.980 4.340 0.002 0.000 0.407 175 Q C 1.364 177.049 176.000 -0.526 0.000 0.787 175 Q CA 1.942 57.121 55.803 -1.039 0.000 0.852 175 Q CB -1.287 27.083 28.738 -0.614 0.000 3.472 175 Q HN 0.534 nan 8.270 nan 0.000 0.793 176 N N 0.955 119.534 118.700 -0.202 0.000 2.520 176 N HA -0.133 4.608 4.740 0.002 0.000 0.185 176 N C -0.028 175.540 175.510 0.096 0.000 1.068 176 N CA 1.075 54.193 53.050 0.113 0.000 0.911 176 N CB -0.150 38.398 38.487 0.102 0.000 0.961 176 N HN 0.358 nan 8.380 nan 0.000 0.446 177 R N 1.484 122.017 120.500 0.054 0.000 4.860 177 R HA 0.136 4.477 4.340 0.002 0.000 0.191 177 R C 1.398 177.633 176.300 -0.109 0.000 1.936 177 R CA -0.209 55.905 56.100 0.024 0.000 1.609 177 R CB -0.100 30.254 30.300 0.090 0.000 1.392 177 R HN 0.281 nan 8.270 nan 0.000 0.844 178 R N 1.532 121.882 120.500 -0.250 0.000 2.103 178 R HA -0.129 4.213 4.340 0.002 0.000 0.242 178 R C -0.838 175.256 176.300 -0.343 0.000 1.142 178 R CA 1.507 57.253 56.100 -0.590 0.000 0.960 178 R CB -0.561 29.419 30.300 -0.533 0.000 0.858 178 R HN 0.226 nan 8.270 nan 0.000 0.439 179 P HA -0.110 nan 4.420 nan 0.000 0.218 179 P C 0.255 177.483 177.300 -0.119 0.000 1.148 179 P CA 1.296 64.320 63.100 -0.128 0.000 0.822 179 P CB -0.018 31.645 31.700 -0.062 0.000 0.784 180 D N -2.157 118.181 120.400 -0.104 0.000 2.224 180 D HA -0.156 4.485 4.640 0.002 0.000 0.205 180 D C 1.774 177.899 176.300 -0.291 0.000 0.965 180 D CA 0.935 54.903 54.000 -0.053 0.000 0.852 180 D CB -0.728 40.150 40.800 0.131 0.000 0.947 180 D HN 0.233 nan 8.370 nan 0.000 0.494 181 Y N 1.528 121.346 120.300 -0.802 0.000 2.163 181 Y HA -0.085 4.468 4.550 0.005 0.000 0.288 181 Y C 2.075 177.657 175.900 -0.530 0.000 1.136 181 Y CA 1.072 58.488 58.100 -1.139 0.000 1.147 181 Y CB -0.483 37.310 38.460 -1.113 0.000 0.987 181 Y HN -0.143 nan 8.280 nan 0.000 0.509 182 I N -0.509 119.720 120.570 -0.568 0.000 2.208 182 I HA -0.325 3.846 4.170 0.002 0.000 0.245 182 I C 2.805 178.693 176.117 -0.381 0.000 1.097 182 I CA 1.753 62.723 61.300 -0.550 0.000 1.363 182 I CB -0.665 37.155 38.000 -0.300 0.000 1.051 182 I HN 0.279 nan 8.210 nan 0.000 0.413 183 S N 0.510 116.123 115.700 -0.145 0.000 2.368 183 S HA -0.156 4.316 4.470 0.002 0.000 0.225 183 S C 2.192 176.826 174.600 0.057 0.000 1.030 183 S CA 1.389 59.642 58.200 0.088 0.000 0.999 183 S CB -0.195 63.067 63.200 0.104 0.000 0.844 183 S HN 0.475 nan 8.310 nan 0.000 0.459 184 A N 0.426 123.227 122.820 -0.032 0.000 2.015 184 A HA 0.045 4.367 4.320 0.002 0.000 0.219 184 A C 1.882 179.421 177.584 -0.075 0.000 1.163 184 A CA 1.299 53.374 52.037 0.062 0.000 0.646 184 A CB -0.961 18.182 19.000 0.238 0.000 0.806 184 A HN 0.686 nan 8.150 nan 0.000 0.448 185 F N -0.320 119.360 119.950 -0.450 0.000 2.161 185 F HA -0.203 4.326 4.527 0.003 0.000 0.300 185 F C 1.762 177.290 175.800 -0.453 0.000 1.089 185 F CA 1.337 58.999 58.000 -0.563 0.000 1.282 185 F CB -0.641 37.827 39.000 -0.886 0.000 1.010 185 F HN 0.430 nan 8.300 nan 0.000 0.485 186 W N 0.772 121.898 121.300 -0.289 0.000 2.421 186 W HA -0.172 4.490 4.660 0.003 0.000 0.270 186 W C 1.988 178.347 176.519 -0.267 0.000 1.233 186 W CA 0.664 57.834 57.345 -0.291 0.000 1.226 186 W CB -0.611 28.820 29.460 -0.048 0.000 1.121 186 W HN -0.021 nan 8.180 nan 0.000 0.579 187 N N 0.231 118.835 118.700 -0.159 0.000 2.457 187 N HA -0.080 4.661 4.740 0.002 0.000 0.180 187 N C 1.464 176.742 175.510 -0.387 0.000 1.050 187 N CA 1.630 54.493 53.050 -0.312 0.000 0.906 187 N CB -0.068 37.997 38.487 -0.703 0.000 0.968 187 N HN 0.264 nan 8.380 nan 0.000 0.445 188 V N -2.729 116.935 119.914 -0.417 0.000 3.477 188 V HA 0.271 4.392 4.120 0.002 0.000 0.297 188 V C 0.793 176.642 176.094 -0.409 0.000 1.433 188 V CA -0.447 61.648 62.300 -0.342 0.000 1.052 188 V CB -0.079 31.596 31.823 -0.246 0.000 0.895 188 V HN -0.116 nan 8.190 nan 0.000 0.438 189 V N 2.938 122.494 119.914 -0.597 0.000 2.599 189 V HA 0.195 4.316 4.120 0.002 0.000 0.300 189 V C 0.462 176.183 176.094 -0.621 0.000 1.034 189 V CA 0.448 62.279 62.300 -0.783 0.000 1.115 189 V CB 0.604 31.720 31.823 -1.179 0.000 0.934 189 V HN 0.770 nan 8.190 nan 0.000 0.485 190 N N 5.608 124.022 118.700 -0.477 0.000 2.602 190 N HA 0.185 4.926 4.740 0.002 0.000 0.238 190 N C 0.365 175.712 175.510 -0.270 0.000 1.084 190 N CA -0.498 52.395 53.050 -0.261 0.000 0.952 190 N CB 0.288 38.705 38.487 -0.116 0.000 1.244 190 N HN 0.883 nan 8.380 nan 0.000 0.512 191 W N 1.794 123.059 121.300 -0.058 0.000 2.465 191 W HA -0.065 4.596 4.660 0.002 0.000 0.268 191 W C 1.533 178.027 176.519 -0.043 0.000 1.242 191 W CA -0.185 57.118 57.345 -0.069 0.000 1.248 191 W CB 0.278 29.658 29.460 -0.133 0.000 1.118 191 W HN 0.544 nan 8.180 nan 0.000 0.587 192 D N 0.055 120.545 120.400 0.150 0.000 2.144 192 D HA -0.178 4.463 4.640 0.002 0.000 0.200 192 D C 1.874 178.230 176.300 0.092 0.000 0.978 192 D CA 1.425 55.488 54.000 0.105 0.000 0.833 192 D CB -0.282 40.559 40.800 0.068 0.000 0.961 192 D HN 0.139 nan 8.370 nan 0.000 0.470 193 E N 0.519 120.757 120.200 0.063 0.000 2.072 193 E HA -0.092 4.259 4.350 0.002 0.000 0.191 193 E C 2.046 178.698 176.600 0.088 0.000 0.985 193 E CA 0.554 56.990 56.400 0.061 0.000 0.801 193 E CB -0.189 29.534 29.700 0.039 0.000 0.750 193 E HN 0.005 nan 8.360 nan 0.000 0.452 194 V N 1.009 120.975 119.914 0.087 0.000 2.332 194 V HA -0.278 3.843 4.120 0.002 0.000 0.248 194 V C 2.412 178.629 176.094 0.205 0.000 1.055 194 V CA 1.897 64.283 62.300 0.144 0.000 1.038 194 V CB -1.085 30.842 31.823 0.173 0.000 0.651 194 V HN 0.440 nan 8.190 nan 0.000 0.450 195 A N -0.127 122.815 122.820 0.205 0.000 1.933 195 A HA -0.263 4.058 4.320 0.002 0.000 0.218 195 A C 2.428 180.126 177.584 0.191 0.000 1.175 195 A CA 2.093 54.254 52.037 0.207 0.000 0.628 195 A CB -0.575 18.514 19.000 0.149 0.000 0.814 195 A HN 0.489 nan 8.150 nan 0.000 0.444 196 R N -0.347 120.233 120.500 0.134 0.000 2.081 196 R HA -0.044 4.297 4.340 0.002 0.000 0.235 196 R C 1.960 178.319 176.300 0.098 0.000 1.131 196 R CA 1.459 57.617 56.100 0.096 0.000 0.960 196 R CB -0.366 29.978 30.300 0.073 0.000 0.856 196 R HN 0.541 nan 8.270 nan 0.000 0.436 197 L N -0.412 120.885 121.223 0.124 0.000 2.093 197 L HA -0.194 4.147 4.340 0.002 0.000 0.208 197 L C 2.401 179.362 176.870 0.151 0.000 1.085 197 L CA 1.121 56.033 54.840 0.120 0.000 0.755 197 L CB -0.645 41.493 42.059 0.132 0.000 0.904 197 L HN 0.274 nan 8.230 nan 0.000 0.435 198 Y N 1.301 121.643 120.300 0.070 0.000 2.181 198 Y HA -0.283 4.268 4.550 0.002 0.000 0.288 198 Y C 2.947 178.874 175.900 0.046 0.000 1.146 198 Y CA 1.364 59.504 58.100 0.067 0.000 1.164 198 Y CB -0.452 38.053 38.460 0.075 0.000 0.982 198 Y HN 0.258 nan 8.280 nan 0.000 0.515 199 S N -0.410 115.239 115.700 -0.084 0.000 2.382 199 S HA -0.216 4.255 4.470 0.002 0.000 0.228 199 S C 1.737 176.246 174.600 -0.151 0.000 1.027 199 S CA 1.587 59.678 58.200 -0.181 0.000 0.991 199 S CB -0.596 62.579 63.200 -0.042 0.000 0.823 199 S HN 0.687 nan 8.310 nan 0.000 0.469 200 E N 1.076 121.233 120.200 -0.071 0.000 2.299 200 E HA 0.085 4.436 4.350 0.002 0.000 0.193 200 E C 1.520 178.085 176.600 -0.059 0.000 0.998 200 E CA 0.652 57.022 56.400 -0.049 0.000 0.851 200 E CB -0.113 29.580 29.700 -0.011 0.000 0.795 200 E HN 0.739 nan 8.360 nan 0.000 0.492 201 R N 0.000 120.459 120.500 -0.068 0.000 2.786 201 R HA 0.000 4.341 4.340 0.002 0.000 0.208 201 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 201 R CB 0.000 30.315 30.300 0.025 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535