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 1d3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDMSKVKLR IENIVASVDL FAQLDLEKVL DLcPNSKYNP EEFPGIIcHL DATA SEQUENCE DDPKVALLIF SSGKLVVTGA KSVQDIERAV AKLAQKLKSI GVKFKRAPQI DATA SEQUENCE DVQNMVFSGD IGREFNLDVV ALTLPNCEYE PEQFPGVIYR VKEPKSVILL DATA SEQUENCE FSSGKIVCSG AKSEADAWEA VRKLLRELDK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 V N 4.673 124.610 119.914 0.038 0.000 2.420 2 V HA 0.022 4.142 4.120 -0.000 0.000 0.274 2 V C -0.065 176.052 176.094 0.038 0.000 1.003 2 V CA 0.461 62.786 62.300 0.041 0.000 1.092 2 V CB 0.053 31.907 31.823 0.052 0.000 1.002 2 V HN 0.326 nan 8.190 nan 0.000 0.473 3 D N 6.659 127.077 120.400 0.029 0.000 2.451 3 D HA -0.003 4.637 4.640 -0.000 0.000 0.254 3 D C 0.479 176.805 176.300 0.044 0.000 1.204 3 D CA 0.184 54.201 54.000 0.028 0.000 0.896 3 D CB 0.765 41.575 40.800 0.017 0.000 1.136 3 D HN 0.739 nan 8.370 nan 0.000 0.499 4 M N 2.794 122.424 119.600 0.050 0.000 2.484 4 M HA -0.028 4.452 4.480 -0.000 0.000 0.307 4 M C 1.913 178.259 176.300 0.076 0.000 1.149 4 M CA -0.368 54.979 55.300 0.079 0.000 0.972 4 M CB 0.538 33.197 32.600 0.097 0.000 1.400 4 M HN 0.364 nan 8.290 nan 0.000 0.508 5 S N 0.810 116.539 115.700 0.047 0.000 2.465 5 S HA -0.108 4.362 4.470 -0.000 0.000 0.241 5 S C 1.586 176.218 174.600 0.054 0.000 1.000 5 S CA 1.106 59.327 58.200 0.036 0.000 0.964 5 S CB -0.164 63.048 63.200 0.020 0.000 0.763 5 S HN 0.519 nan 8.310 nan 0.000 0.512 6 K N 0.450 120.891 120.400 0.069 0.000 2.353 6 K HA 0.287 4.607 4.320 -0.000 0.000 0.195 6 K C -0.319 176.350 176.600 0.115 0.000 1.031 6 K CA -0.087 56.246 56.287 0.077 0.000 1.079 6 K CB 0.653 33.187 32.500 0.056 0.000 0.857 6 K HN 0.228 nan 8.250 nan 0.000 0.535 7 V N 3.883 123.891 119.914 0.157 0.000 2.572 7 V HA 0.016 4.136 4.120 -0.000 0.000 0.291 7 V C 0.106 176.394 176.094 0.323 0.000 1.039 7 V CA 0.164 62.589 62.300 0.208 0.000 1.055 7 V CB 0.363 32.336 31.823 0.250 0.000 0.969 7 V HN 0.263 nan 8.190 nan 0.000 0.482 8 K N 5.147 125.683 120.400 0.227 0.000 2.512 8 K HA 0.851 5.171 4.320 -0.000 0.000 0.263 8 K C -1.791 174.849 176.600 0.068 0.000 0.966 8 K CA -1.023 55.436 56.287 0.287 0.000 0.851 8 K CB 2.429 35.056 32.500 0.213 0.000 1.395 8 K HN 0.409 nan 8.250 nan 0.000 0.440 9 L N 0.913 122.201 121.223 0.107 0.000 2.393 9 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 9 L C -0.812 176.173 176.870 0.193 0.000 1.002 9 L CA -1.065 53.772 54.840 -0.005 0.000 0.818 9 L CB 2.629 44.445 42.059 -0.405 0.000 1.369 9 L HN 0.607 nan 8.230 nan 0.000 0.412 10 R N 1.290 121.922 120.500 0.221 0.000 2.628 10 R HA 0.495 4.835 4.340 -0.000 0.000 0.288 10 R C -1.048 175.369 176.300 0.195 0.000 0.980 10 R CA -0.914 55.305 56.100 0.198 0.000 0.891 10 R CB 2.906 33.268 30.300 0.104 0.000 1.188 10 R HN 0.426 nan 8.270 nan 0.000 0.450 11 I N 1.751 122.369 120.570 0.080 0.000 2.634 11 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 11 I C 0.480 176.471 176.117 -0.210 0.000 1.124 11 I CA 0.789 61.906 61.300 -0.306 0.000 1.417 11 I CB 0.654 38.494 38.000 -0.267 0.000 1.396 11 I HN 0.670 nan 8.210 nan 0.000 0.571 12 E N 4.136 124.166 120.200 -0.283 0.000 2.474 12 E HA 0.166 4.516 4.350 -0.000 0.000 0.215 12 E C -0.552 175.966 176.600 -0.136 0.000 0.867 12 E CA 0.070 56.384 56.400 -0.143 0.000 1.135 12 E CB 0.291 29.939 29.700 -0.086 0.000 1.147 12 E HN 0.666 nan 8.360 nan 0.000 0.534 13 N N 0.211 118.795 118.700 -0.194 0.000 2.516 13 N HA 0.295 5.035 4.740 -0.000 0.000 0.268 13 N C -1.889 173.525 175.510 -0.160 0.000 1.096 13 N CA -0.266 52.703 53.050 -0.135 0.000 0.954 13 N CB 1.221 39.653 38.487 -0.091 0.000 1.676 13 N HN -0.161 nan 8.380 nan 0.000 0.490 14 I N 1.922 122.426 120.570 -0.111 0.000 2.545 14 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 14 I C -0.692 175.393 176.117 -0.054 0.000 1.040 14 I CA -1.097 60.149 61.300 -0.091 0.000 1.068 14 I CB 2.215 40.169 38.000 -0.077 0.000 1.251 14 I HN 0.194 nan 8.210 nan 0.000 0.424 15 V N 4.602 124.494 119.914 -0.037 0.000 2.540 15 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 15 V C -0.175 175.913 176.094 -0.009 0.000 1.035 15 V CA -0.459 61.829 62.300 -0.021 0.000 0.873 15 V CB 1.561 33.375 31.823 -0.014 0.000 0.992 15 V HN 0.838 nan 8.190 nan 0.000 0.428 16 A N 3.266 126.082 122.820 -0.006 0.000 2.475 16 A HA 0.903 5.223 4.320 -0.000 0.000 0.301 16 A C -0.222 177.364 177.584 0.003 0.000 1.059 16 A CA -0.505 51.530 52.037 -0.003 0.000 0.710 16 A CB 1.998 20.994 19.000 -0.008 0.000 1.288 16 A HN 1.032 nan 8.150 nan 0.000 0.408 17 S N 0.491 116.191 115.700 0.000 0.000 2.489 17 S HA 0.761 5.231 4.470 -0.000 0.000 0.291 17 S C -0.541 174.044 174.600 -0.024 0.000 1.151 17 S CA -0.573 57.627 58.200 0.001 0.000 1.082 17 S CB 1.280 64.477 63.200 -0.006 0.000 1.019 17 S HN 1.030 nan 8.310 nan 0.000 0.492 18 V N 2.141 122.034 119.914 -0.034 0.000 2.588 18 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 18 V C -0.941 175.068 176.094 -0.141 0.000 1.042 18 V CA -0.737 61.516 62.300 -0.078 0.000 0.877 18 V CB 1.896 33.677 31.823 -0.069 0.000 0.996 18 V HN 0.984 nan 8.190 nan 0.000 0.425 19 D N 3.236 123.476 120.400 -0.267 0.000 2.392 19 D HA 0.400 5.040 4.640 -0.000 0.000 0.228 19 D C 0.668 176.616 176.300 -0.587 0.000 1.074 19 D CA -0.215 53.483 54.000 -0.504 0.000 0.838 19 D CB 1.686 41.980 40.800 -0.843 0.000 1.067 19 D HN 0.438 nan 8.370 nan 0.000 0.511 20 L N 3.144 124.173 121.223 -0.323 0.000 2.313 20 L HA 0.083 4.423 4.340 -0.000 0.000 0.214 20 L C 0.254 177.185 176.870 0.102 0.000 1.119 20 L CA 0.146 54.878 54.840 -0.181 0.000 0.809 20 L CB -0.268 41.725 42.059 -0.110 0.000 0.933 20 L HN 0.457 nan 8.230 nan 0.000 0.449 21 F N -0.227 119.776 119.950 0.089 0.000 2.744 21 F HA -0.131 4.396 4.527 -0.000 0.000 0.377 21 F C 0.109 176.033 175.800 0.207 0.000 1.069 21 F CA 0.476 58.549 58.000 0.122 0.000 1.211 21 F CB -1.998 37.062 39.000 0.100 0.000 1.606 21 F HN 0.149 nan 8.300 nan 0.000 0.781 22 A N 0.418 123.413 122.820 0.291 0.000 2.573 22 A HA 0.547 4.867 4.320 -0.000 0.000 0.312 22 A C -0.409 177.259 177.584 0.139 0.000 1.041 22 A CA -1.102 51.068 52.037 0.222 0.000 0.880 22 A CB 0.881 20.053 19.000 0.287 0.000 1.249 22 A HN 0.124 nan 8.150 nan 0.000 0.385 23 Q N 0.539 120.389 119.800 0.082 0.000 2.524 23 Q HA 0.537 4.877 4.340 -0.000 0.000 0.246 23 Q C -0.529 175.499 176.000 0.046 0.000 1.063 23 Q CA 0.425 56.262 55.803 0.057 0.000 0.945 23 Q CB 0.656 29.416 28.738 0.036 0.000 1.292 23 Q HN 0.681 nan 8.270 nan 0.000 0.518 24 L N 0.652 121.897 121.223 0.037 0.000 2.472 24 L HA 0.315 4.655 4.340 -0.000 0.000 0.260 24 L C -0.425 176.446 176.870 0.000 0.000 0.963 24 L CA -0.790 54.061 54.840 0.018 0.000 0.829 24 L CB 2.275 44.349 42.059 0.025 0.000 1.348 24 L HN 0.491 nan 8.230 nan 0.000 0.408 25 D N 2.962 123.352 120.400 -0.016 0.000 2.428 25 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 25 D C 0.996 177.260 176.300 -0.059 0.000 1.123 25 D CA -0.291 53.696 54.000 -0.021 0.000 0.869 25 D CB 1.366 42.157 40.800 -0.016 0.000 1.032 25 D HN 0.504 nan 8.370 nan 0.000 0.506 26 L N 2.886 124.053 121.223 -0.093 0.000 2.127 26 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 26 L C 1.980 178.695 176.870 -0.257 0.000 1.089 26 L CA 1.089 55.786 54.840 -0.238 0.000 0.757 26 L CB -0.167 41.656 42.059 -0.394 0.000 0.899 26 L HN 0.371 nan 8.230 nan 0.000 0.434 27 E N 0.105 120.234 120.200 -0.119 0.000 2.106 27 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 27 E C 2.171 178.740 176.600 -0.052 0.000 0.984 27 E CA 0.944 57.310 56.400 -0.055 0.000 0.806 27 E CB 0.036 29.749 29.700 0.023 0.000 0.750 27 E HN 0.274 nan 8.360 nan 0.000 0.458 28 K N -0.033 120.338 120.400 -0.048 0.000 2.228 28 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 28 K C 1.653 178.224 176.600 -0.047 0.000 1.051 28 K CA 0.512 56.778 56.287 -0.036 0.000 0.960 28 K CB 0.310 32.793 32.500 -0.028 0.000 0.743 28 K HN -0.014 nan 8.250 nan 0.000 0.458 29 V N 1.316 121.185 119.914 -0.076 0.000 2.591 29 V HA -0.167 3.952 4.120 -0.000 0.000 0.249 29 V C 2.015 178.058 176.094 -0.086 0.000 1.053 29 V CA 1.049 63.301 62.300 -0.079 0.000 1.068 29 V CB -0.296 31.463 31.823 -0.106 0.000 0.689 29 V HN 0.319 nan 8.190 nan 0.000 0.462 30 L N 0.423 121.579 121.223 -0.113 0.000 2.283 30 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 30 L C 2.140 178.986 176.870 -0.040 0.000 1.104 30 L CA 1.582 56.370 54.840 -0.087 0.000 0.772 30 L CB -0.612 41.408 42.059 -0.066 0.000 0.899 30 L HN 0.442 nan 8.230 nan 0.000 0.439 31 D N -0.402 119.978 120.400 -0.032 0.000 2.120 31 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 31 D C 2.293 178.585 176.300 -0.013 0.000 0.972 31 D CA 0.787 54.777 54.000 -0.016 0.000 0.837 31 D CB -0.292 40.501 40.800 -0.012 0.000 0.989 31 D HN 0.234 nan 8.370 nan 0.000 0.469 32 L N -0.025 121.187 121.223 -0.018 0.000 2.270 32 L HA -0.143 4.196 4.340 -0.000 0.000 0.217 32 L C 0.983 177.848 176.870 -0.009 0.000 1.107 32 L CA 0.390 55.224 54.840 -0.010 0.000 0.772 32 L CB -0.253 41.800 42.059 -0.009 0.000 0.902 32 L HN 0.145 nan 8.230 nan 0.000 0.439 33 c N -0.170 118.421 118.600 -0.015 0.000 2.293 33 c HA 0.354 4.923 4.570 -0.000 0.000 0.323 33 c C -0.919 173.173 174.090 0.004 0.000 1.240 33 c CA -1.911 54.415 56.329 -0.006 0.000 1.497 33 c CB 0.767 43.267 42.510 -0.016 0.000 2.171 33 c HN 0.032 nan 8.230 nan 0.000 0.465 34 P HA -0.099 nan 4.420 nan 0.000 0.202 34 P C -0.294 177.018 177.300 0.020 0.000 1.149 34 P CA 1.351 64.459 63.100 0.012 0.000 0.931 34 P CB -0.088 31.619 31.700 0.012 0.000 0.762 35 N N 0.088 118.805 118.700 0.029 0.000 2.399 35 N HA 0.213 4.953 4.740 -0.000 0.000 0.284 35 N C -0.273 175.283 175.510 0.076 0.000 1.283 35 N CA 0.228 53.302 53.050 0.040 0.000 0.972 35 N CB -0.430 38.080 38.487 0.039 0.000 1.328 35 N HN -0.035 nan 8.380 nan 0.000 0.486 36 S N 1.146 116.884 115.700 0.063 0.000 2.564 36 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 36 S C -1.536 173.116 174.600 0.087 0.000 1.124 36 S CA -1.019 57.226 58.200 0.074 0.000 0.869 36 S CB 1.282 64.500 63.200 0.031 0.000 1.105 36 S HN 0.596 nan 8.310 nan 0.000 0.472 37 K N 2.135 122.603 120.400 0.114 0.000 2.513 37 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 37 K C -2.407 174.327 176.600 0.223 0.000 0.939 37 K CA -0.597 55.772 56.287 0.137 0.000 0.793 37 K CB 1.509 34.080 32.500 0.118 0.000 1.241 37 K HN 0.627 nan 8.250 nan 0.000 0.431 38 Y N 3.060 123.383 120.300 0.039 0.000 2.433 38 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 38 Y C -1.452 174.475 175.900 0.045 0.000 1.026 38 Y CA -1.143 56.982 58.100 0.041 0.000 1.037 38 Y CB 1.789 40.261 38.460 0.020 0.000 1.245 38 Y HN 0.659 nan 8.280 nan 0.000 0.443 39 N N 7.727 126.241 118.700 -0.310 0.000 2.824 39 N HA 0.150 4.890 4.740 -0.000 0.000 0.224 39 N C -2.642 172.654 175.510 -0.357 0.000 1.418 39 N CA -0.944 51.934 53.050 -0.288 0.000 0.743 39 N CB 1.855 40.297 38.487 -0.076 0.000 1.395 39 N HN 0.360 nan 8.380 nan 0.000 0.548 40 P HA -0.217 nan 4.420 nan 0.000 0.218 40 P C 1.329 178.531 177.300 -0.163 0.000 1.147 40 P CA 1.271 64.140 63.100 -0.385 0.000 0.827 40 P CB 0.693 32.178 31.700 -0.359 0.000 0.778 41 E N -0.167 119.950 120.200 -0.138 0.000 2.038 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 41 E C 2.043 178.632 176.600 -0.019 0.000 1.000 41 E CA 1.581 57.942 56.400 -0.064 0.000 0.803 41 E CB -0.074 29.594 29.700 -0.054 0.000 0.750 41 E HN 0.434 nan 8.360 nan 0.000 0.448 42 E N -0.992 119.212 120.200 0.006 0.000 2.045 42 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 42 E C 0.224 176.937 176.600 0.187 0.000 0.968 42 E CA 0.348 56.795 56.400 0.078 0.000 0.813 42 E CB -0.035 29.712 29.700 0.078 0.000 0.780 42 E HN 0.092 nan 8.360 nan 0.000 0.455 43 F N 2.449 122.400 119.950 0.002 0.000 2.507 43 F HA 0.323 4.850 4.527 -0.000 0.000 0.328 43 F C -2.161 173.698 175.800 0.098 0.000 1.136 43 F CA -3.170 54.869 58.000 0.065 0.000 0.930 43 F CB 2.226 41.280 39.000 0.090 0.000 1.166 43 F HN -0.182 nan 8.300 nan 0.000 0.436 44 P HA 0.027 nan 4.420 nan 0.000 0.229 44 P C 0.339 177.713 177.300 0.123 0.000 1.150 44 P CA 0.760 63.782 63.100 -0.131 0.000 0.765 44 P CB 0.221 31.812 31.700 -0.182 0.000 0.783 45 G N -0.369 108.443 108.800 0.021 0.000 2.568 45 G HA2 0.599 4.559 3.960 -0.000 0.000 0.313 45 G HA3 0.599 4.559 3.960 -0.000 0.000 0.313 45 G C -0.931 174.022 174.900 0.089 0.000 1.227 45 G CA -0.851 44.172 45.100 -0.129 0.000 0.979 45 G HN -0.037 nan 8.290 nan 0.000 0.486 46 I N 1.162 121.619 120.570 -0.189 0.000 2.371 46 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 46 I C -0.215 175.857 176.117 -0.074 0.000 1.028 46 I CA -0.537 60.704 61.300 -0.099 0.000 1.345 46 I CB 1.379 39.208 38.000 -0.285 0.000 1.407 46 I HN 0.059 nan 8.210 nan 0.000 0.501 47 I N 6.308 126.905 120.570 0.045 0.000 2.291 47 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 47 I C 0.030 176.145 176.117 -0.004 0.000 1.064 47 I CA -0.033 61.271 61.300 0.006 0.000 1.269 47 I CB 0.585 38.630 38.000 0.076 0.000 1.418 47 I HN 0.601 nan 8.210 nan 0.000 0.485 48 c N 7.641 126.179 118.600 -0.103 0.000 2.417 48 c HA 0.575 5.144 4.570 -0.000 0.000 0.324 48 c C -0.222 173.762 174.090 -0.176 0.000 1.240 48 c CA -0.391 55.903 56.329 -0.058 0.000 1.632 48 c CB 0.626 43.096 42.510 -0.067 0.000 2.241 48 c HN 0.765 nan 8.230 nan 0.000 0.499 49 H N 5.035 124.092 119.070 -0.022 0.000 2.718 49 H HA 0.458 5.014 4.556 -0.000 0.000 0.295 49 H C -0.091 175.227 175.328 -0.017 0.000 1.051 49 H CA -0.216 55.820 56.048 -0.019 0.000 1.260 49 H CB 0.683 30.436 29.762 -0.016 0.000 1.403 49 H HN 0.608 nan 8.280 nan 0.000 0.488 50 L N 2.030 123.280 121.223 0.044 0.000 2.461 50 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 50 L C 0.726 177.623 176.870 0.044 0.000 1.197 50 L CA 0.152 55.010 54.840 0.030 0.000 0.836 50 L CB 0.753 42.813 42.059 0.001 0.000 1.105 50 L HN 0.658 nan 8.230 nan 0.000 0.477 51 D N 0.041 120.459 120.400 0.030 0.000 2.369 51 D HA -0.093 4.547 4.640 -0.000 0.000 0.231 51 D C 1.195 177.504 176.300 0.015 0.000 0.967 51 D CA 0.576 54.591 54.000 0.024 0.000 0.905 51 D CB 0.200 41.011 40.800 0.018 0.000 1.044 51 D HN 0.640 nan 8.370 nan 0.000 0.487 52 D N 0.712 121.118 120.400 0.010 0.000 2.120 52 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 52 D C -1.849 174.455 176.300 0.005 0.000 0.999 52 D CA 0.565 54.569 54.000 0.007 0.000 0.903 52 D CB -1.146 39.656 40.800 0.005 0.000 1.104 52 D HN 0.017 nan 8.370 nan 0.000 0.466 53 P HA 0.137 nan 4.420 nan 0.000 0.271 53 P C -1.153 176.149 177.300 0.003 0.000 1.226 53 P CA 0.108 63.208 63.100 -0.001 0.000 0.765 53 P CB 0.459 32.155 31.700 -0.006 0.000 0.835 54 K N 2.669 123.073 120.400 0.006 0.000 2.199 54 K HA 0.255 4.575 4.320 -0.000 0.000 0.226 54 K C -0.001 176.606 176.600 0.010 0.000 1.237 54 K CA -0.358 55.938 56.287 0.015 0.000 1.170 54 K CB -1.035 31.473 32.500 0.014 0.000 1.418 54 K HN 0.237 nan 8.250 nan 0.000 0.255 55 V N -2.020 117.894 119.914 0.000 0.000 2.864 55 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 55 V C -0.425 175.628 176.094 -0.069 0.000 1.073 55 V CA -1.299 60.985 62.300 -0.027 0.000 0.956 55 V CB 1.784 33.586 31.823 -0.037 0.000 1.023 55 V HN 0.448 nan 8.190 nan 0.000 0.435 56 A N 4.209 126.950 122.820 -0.133 0.000 2.305 56 A HA 0.890 5.210 4.320 -0.000 0.000 0.322 56 A C -0.646 176.812 177.584 -0.210 0.000 1.187 56 A CA -0.704 51.144 52.037 -0.315 0.000 0.825 56 A CB 0.760 19.521 19.000 -0.398 0.000 1.164 56 A HN 0.972 nan 8.150 nan 0.000 0.498 57 L N 2.338 123.429 121.223 -0.219 0.000 2.346 57 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 57 L C -0.847 175.928 176.870 -0.158 0.000 1.007 57 L CA -0.507 54.248 54.840 -0.142 0.000 0.818 57 L CB 1.850 43.842 42.059 -0.113 0.000 1.284 57 L HN 0.560 nan 8.230 nan 0.000 0.424 58 L N 4.275 125.416 121.223 -0.136 0.000 2.316 58 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 58 L C -0.907 175.674 176.870 -0.481 0.000 1.006 58 L CA -0.529 54.162 54.840 -0.248 0.000 0.836 58 L CB 1.743 43.782 42.059 -0.034 0.000 1.221 58 L HN 0.431 nan 8.230 nan 0.000 0.418 59 I N 3.220 123.456 120.570 -0.556 0.000 2.377 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 59 I C -0.384 175.331 176.117 -0.670 0.000 0.987 59 I CA 0.053 61.074 61.300 -0.466 0.000 1.185 59 I CB 1.202 39.059 38.000 -0.238 0.000 1.341 59 I HN 0.193 nan 8.210 nan 0.000 0.455 60 F N 2.681 122.616 119.950 -0.026 0.000 2.522 60 F HA 0.306 4.833 4.527 -0.000 0.000 0.324 60 F C 1.581 177.361 175.800 -0.033 0.000 1.077 60 F CA -0.650 57.329 58.000 -0.036 0.000 0.944 60 F CB 1.842 40.815 39.000 -0.046 0.000 1.175 60 F HN 0.573 nan 8.300 nan 0.000 0.468 61 S N -0.099 115.690 115.700 0.148 0.000 2.407 61 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 61 S C 1.903 176.552 174.600 0.081 0.000 1.036 61 S CA 1.622 59.869 58.200 0.079 0.000 1.013 61 S CB -1.013 62.231 63.200 0.073 0.000 0.820 61 S HN 0.722 nan 8.310 nan 0.000 0.476 62 S N 0.585 116.345 115.700 0.101 0.000 2.547 62 S HA 0.305 4.775 4.470 -0.000 0.000 0.235 62 S C 1.736 176.372 174.600 0.060 0.000 0.980 62 S CA 0.858 59.094 58.200 0.060 0.000 0.941 62 S CB -1.023 62.191 63.200 0.024 0.000 0.763 62 S HN 1.694 nan 8.310 nan 0.000 0.532 63 G N 0.413 109.263 108.800 0.083 0.000 2.175 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 63 G C 0.002 174.921 174.900 0.032 0.000 0.982 63 G CA 0.252 45.396 45.100 0.072 0.000 0.641 63 G HN 0.605 nan 8.290 nan 0.000 0.527 64 K N -0.028 120.408 120.400 0.061 0.000 2.087 64 K HA 0.804 5.124 4.320 -0.000 0.000 0.255 64 K C 0.367 177.081 176.600 0.190 0.000 0.988 64 K CA -0.439 55.877 56.287 0.048 0.000 0.915 64 K CB 1.006 33.508 32.500 0.004 0.000 1.043 64 K HN 0.304 nan 8.250 nan 0.000 0.457 65 L N -0.246 121.052 121.223 0.125 0.000 2.322 65 L HA 0.685 5.025 4.340 -0.000 0.000 0.252 65 L C -0.998 175.961 176.870 0.148 0.000 1.055 65 L CA -1.410 53.517 54.840 0.145 0.000 0.849 65 L CB 1.715 43.783 42.059 0.015 0.000 1.446 65 L HN 0.198 nan 8.230 nan 0.000 0.416 66 V N 1.036 121.034 119.914 0.140 0.000 2.638 66 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 66 V C -0.720 175.391 176.094 0.028 0.000 1.052 66 V CA -0.567 61.797 62.300 0.107 0.000 0.885 66 V CB 2.515 34.448 31.823 0.183 0.000 0.999 66 V HN 0.453 nan 8.190 nan 0.000 0.424 67 V N 3.801 123.717 119.914 0.003 0.000 2.444 67 V HA 0.769 4.889 4.120 -0.000 0.000 0.294 67 V C 0.026 176.103 176.094 -0.028 0.000 1.022 67 V CA -0.377 61.907 62.300 -0.027 0.000 0.850 67 V CB 1.834 33.639 31.823 -0.030 0.000 0.992 67 V HN 1.032 nan 8.190 nan 0.000 0.426 68 T N 0.051 114.578 114.554 -0.044 0.000 2.901 68 T HA 0.801 5.151 4.350 -0.000 0.000 0.293 68 T C 0.744 175.415 174.700 -0.048 0.000 1.084 68 T CA -0.036 62.038 62.100 -0.042 0.000 1.008 68 T CB 1.947 70.791 68.868 -0.040 0.000 1.170 68 T HN 1.615 nan 8.240 nan 0.000 0.509 69 G N 0.086 108.860 108.800 -0.044 0.000 2.213 69 G HA2 0.079 4.039 3.960 -0.000 0.000 0.226 69 G HA3 0.079 4.039 3.960 -0.000 0.000 0.226 69 G C 0.435 175.313 174.900 -0.038 0.000 0.992 69 G CA -0.039 45.039 45.100 -0.036 0.000 0.632 69 G HN 1.543 nan 8.290 nan 0.000 0.511 70 A N 0.219 123.014 122.820 -0.042 0.000 2.483 70 A HA 0.583 4.902 4.320 -0.000 0.000 0.238 70 A C 1.242 178.794 177.584 -0.054 0.000 1.070 70 A CA 1.005 53.018 52.037 -0.040 0.000 0.770 70 A CB 0.338 19.316 19.000 -0.036 0.000 1.008 70 A HN 0.200 nan 8.150 nan 0.000 0.497 71 K N 0.356 120.730 120.400 -0.043 0.000 2.358 71 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 71 K C -0.227 176.351 176.600 -0.037 0.000 1.030 71 K CA 0.806 57.062 56.287 -0.051 0.000 1.097 71 K CB 0.165 32.646 32.500 -0.032 0.000 0.862 71 K HN 0.852 nan 8.250 nan 0.000 0.534 72 S N -1.829 113.856 115.700 -0.026 0.000 2.543 72 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 72 S C 0.797 175.393 174.600 -0.007 0.000 1.149 72 S CA -0.857 57.338 58.200 -0.009 0.000 0.866 72 S CB 1.581 64.783 63.200 0.004 0.000 1.111 72 S HN -0.222 nan 8.310 nan 0.000 0.457 73 V N 1.925 121.841 119.914 0.004 0.000 2.594 73 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 73 V C 2.876 178.971 176.094 0.002 0.000 1.069 73 V CA 2.250 64.553 62.300 0.004 0.000 1.082 73 V CB -0.816 31.016 31.823 0.015 0.000 0.680 73 V HN 0.988 nan 8.190 nan 0.000 0.469 74 Q N 0.328 120.131 119.800 0.005 0.000 2.050 74 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 74 Q C 1.910 177.909 176.000 -0.002 0.000 0.980 74 Q CA 2.190 57.995 55.803 0.003 0.000 0.840 74 Q CB -0.270 28.473 28.738 0.007 0.000 0.898 74 Q HN 0.595 nan 8.270 nan 0.000 0.424 75 D N 0.387 120.784 120.400 -0.005 0.000 2.221 75 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 75 D C 1.862 178.154 176.300 -0.013 0.000 0.982 75 D CA 0.910 54.905 54.000 -0.008 0.000 0.857 75 D CB -0.140 40.653 40.800 -0.011 0.000 0.934 75 D HN 0.378 nan 8.370 nan 0.000 0.475 76 I N 0.391 120.953 120.570 -0.014 0.000 2.333 76 I HA -0.144 4.026 4.170 -0.000 0.000 0.246 76 I C 2.137 178.243 176.117 -0.019 0.000 1.106 76 I CA 0.734 62.023 61.300 -0.019 0.000 1.411 76 I CB -0.090 37.899 38.000 -0.017 0.000 1.082 76 I HN -0.063 nan 8.210 nan 0.000 0.420 77 E N 0.796 120.988 120.200 -0.014 0.000 2.077 77 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 77 E C 2.324 178.914 176.600 -0.017 0.000 0.989 77 E CA 1.064 57.456 56.400 -0.015 0.000 0.800 77 E CB 0.011 29.706 29.700 -0.007 0.000 0.746 77 E HN 0.371 nan 8.360 nan 0.000 0.452 78 R N 0.262 120.755 120.500 -0.012 0.000 2.075 78 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 78 R C 2.357 178.648 176.300 -0.015 0.000 1.126 78 R CA 1.133 57.227 56.100 -0.011 0.000 0.963 78 R CB -0.254 30.042 30.300 -0.006 0.000 0.858 78 R HN 0.101 nan 8.270 nan 0.000 0.435 79 A N 0.595 123.404 122.820 -0.019 0.000 1.902 79 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 79 A C 2.288 179.852 177.584 -0.032 0.000 1.181 79 A CA 1.435 53.458 52.037 -0.024 0.000 0.623 79 A CB -0.515 18.468 19.000 -0.028 0.000 0.818 79 A HN 0.130 nan 8.150 nan 0.000 0.443 80 V N -0.176 119.714 119.914 -0.039 0.000 2.594 80 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 80 V C 2.891 178.948 176.094 -0.063 0.000 1.069 80 V CA 1.702 63.967 62.300 -0.058 0.000 1.082 80 V CB -1.275 30.510 31.823 -0.064 0.000 0.680 80 V HN 0.629 nan 8.190 nan 0.000 0.469 81 A N 0.431 123.226 122.820 -0.041 0.000 1.832 81 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 81 A C 2.275 179.851 177.584 -0.014 0.000 1.204 81 A CA 1.414 53.434 52.037 -0.030 0.000 0.606 81 A CB -0.491 18.499 19.000 -0.016 0.000 0.849 81 A HN 0.391 nan 8.150 nan 0.000 0.445 82 K N -0.058 120.337 120.400 -0.008 0.000 2.059 82 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 82 K C 1.812 178.416 176.600 0.007 0.000 1.050 82 K CA 1.549 57.837 56.287 0.002 0.000 0.927 82 K CB -1.378 31.122 32.500 -0.001 0.000 0.714 82 K HN 0.452 nan 8.250 nan 0.000 0.447 83 L N 0.911 122.131 121.223 -0.005 0.000 1.994 83 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 83 L C 2.245 179.137 176.870 0.037 0.000 1.071 83 L CA 2.174 57.016 54.840 0.004 0.000 0.745 83 L CB -0.969 41.078 42.059 -0.020 0.000 0.892 83 L HN 0.195 nan 8.230 nan 0.000 0.431 84 A N -0.947 121.871 122.820 -0.003 0.000 1.917 84 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 84 A C 2.205 179.894 177.584 0.176 0.000 1.182 84 A CA 2.000 54.051 52.037 0.024 0.000 0.633 84 A CB -0.825 18.072 19.000 -0.171 0.000 0.819 84 A HN 0.647 nan 8.150 nan 0.000 0.448 85 Q N 0.196 120.051 119.800 0.091 0.000 1.895 85 Q HA -0.208 4.132 4.340 -0.000 0.000 0.217 85 Q C 1.865 177.920 176.000 0.091 0.000 1.003 85 Q CA 2.534 58.389 55.803 0.087 0.000 0.871 85 Q CB -0.474 28.292 28.738 0.047 0.000 0.941 85 Q HN 0.619 nan 8.270 nan 0.000 0.421 86 K N -0.149 120.288 120.400 0.062 0.000 2.259 86 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 86 K C 2.106 178.742 176.600 0.059 0.000 1.044 86 K CA 1.478 57.794 56.287 0.048 0.000 0.931 86 K CB -0.368 32.150 32.500 0.031 0.000 0.726 86 K HN 0.281 nan 8.250 nan 0.000 0.467 87 L N 0.744 122.034 121.223 0.112 0.000 2.023 87 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 87 L C 2.279 179.173 176.870 0.040 0.000 1.073 87 L CA 1.285 56.197 54.840 0.119 0.000 0.745 87 L CB -0.310 41.936 42.059 0.313 0.000 0.900 87 L HN 0.114 nan 8.230 nan 0.000 0.435 88 K N -0.196 120.246 120.400 0.071 0.000 2.211 88 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 88 K C 1.844 178.439 176.600 -0.009 0.000 1.047 88 K CA 1.291 57.571 56.287 -0.012 0.000 0.935 88 K CB -0.132 32.399 32.500 0.052 0.000 0.728 88 K HN 0.178 nan 8.250 nan 0.000 0.452 89 S N 0.718 116.428 115.700 0.017 0.000 2.660 89 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 89 S C 1.174 175.771 174.600 -0.004 0.000 0.966 89 S CA 0.504 58.709 58.200 0.008 0.000 0.940 89 S CB -0.024 63.187 63.200 0.017 0.000 0.773 89 S HN 0.302 nan 8.310 nan 0.000 0.535 90 I N -0.238 120.323 120.570 -0.016 0.000 4.050 90 I HA 0.259 4.429 4.170 -0.000 0.000 0.328 90 I C 0.534 176.628 176.117 -0.039 0.000 1.439 90 I CA 0.060 61.347 61.300 -0.022 0.000 1.099 90 I CB 0.311 38.301 38.000 -0.017 0.000 1.469 90 I HN 0.307 nan 8.210 nan 0.000 0.572 91 G N 1.809 110.577 108.800 -0.054 0.000 2.207 91 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 91 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 91 G C -0.403 174.425 174.900 -0.121 0.000 1.053 91 G CA 0.046 45.102 45.100 -0.073 0.000 0.764 91 G HN 0.198 nan 8.290 nan 0.000 0.495 92 V N 0.021 119.825 119.914 -0.185 0.000 2.513 92 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 92 V C 0.327 176.100 176.094 -0.536 0.000 1.035 92 V CA -0.758 61.341 62.300 -0.335 0.000 0.889 92 V CB 1.934 33.535 31.823 -0.369 0.000 0.988 92 V HN 0.294 nan 8.190 nan 0.000 0.440 93 K N 3.571 123.659 120.400 -0.520 0.000 2.292 93 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 93 K C -1.607 174.711 176.600 -0.469 0.000 0.940 93 K CA -0.451 55.565 56.287 -0.452 0.000 0.811 93 K CB 1.964 34.352 32.500 -0.187 0.000 1.120 93 K HN 0.457 nan 8.250 nan 0.000 0.428 94 F N 2.261 122.235 119.950 0.039 0.000 2.415 94 F HA 0.261 4.788 4.527 -0.000 0.000 0.348 94 F C 1.592 177.413 175.800 0.035 0.000 1.119 94 F CA -0.835 57.203 58.000 0.063 0.000 1.069 94 F CB 1.297 40.347 39.000 0.083 0.000 1.124 94 F HN 0.479 nan 8.300 nan 0.000 0.472 95 K N 2.459 122.987 120.400 0.214 0.000 2.362 95 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 95 K C 0.121 176.691 176.600 -0.049 0.000 1.046 95 K CA 1.179 57.504 56.287 0.063 0.000 0.952 95 K CB 0.333 32.861 32.500 0.047 0.000 0.753 95 K HN 0.703 nan 8.250 nan 0.000 0.466 96 R N -1.765 118.708 120.500 -0.045 0.000 2.747 96 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 96 R C -1.587 174.710 176.300 -0.004 0.000 1.032 96 R CA -0.730 55.254 56.100 -0.194 0.000 0.896 96 R CB 1.293 31.139 30.300 -0.757 0.000 1.253 96 R HN 0.028 nan 8.270 nan 0.000 0.461 97 A N 1.812 124.619 122.820 -0.022 0.000 2.388 97 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 97 A C -2.185 175.470 177.584 0.119 0.000 1.095 97 A CA -1.203 50.851 52.037 0.027 0.000 0.791 97 A CB -0.312 18.694 19.000 0.010 0.000 1.029 97 A HN 0.325 nan 8.150 nan 0.000 0.489 98 P HA -0.027 nan 4.420 nan 0.000 0.261 98 P C -0.582 176.793 177.300 0.126 0.000 1.173 98 P CA 0.500 63.635 63.100 0.059 0.000 0.760 98 P CB 0.291 31.935 31.700 -0.093 0.000 0.783 99 Q N 3.540 123.428 119.800 0.147 0.000 2.368 99 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 99 Q C -0.926 175.074 176.000 0.001 0.000 0.980 99 Q CA -0.462 55.414 55.803 0.121 0.000 0.887 99 Q CB 0.292 29.150 28.738 0.200 0.000 1.221 99 Q HN 0.428 nan 8.270 nan 0.000 0.458 100 I N 3.672 124.249 120.570 0.011 0.000 2.354 100 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 100 I C -0.531 175.587 176.117 0.002 0.000 0.989 100 I CA -0.570 60.726 61.300 -0.007 0.000 1.188 100 I CB 1.507 39.503 38.000 -0.007 0.000 1.342 100 I HN 0.456 nan 8.210 nan 0.000 0.457 101 D N 6.066 126.463 120.400 -0.004 0.000 2.593 101 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 101 D C -0.605 175.698 176.300 0.005 0.000 1.140 101 D CA -0.333 53.670 54.000 0.004 0.000 0.855 101 D CB 3.098 43.900 40.800 0.002 0.000 1.267 101 D HN 0.071 nan 8.370 nan 0.000 0.532 102 V N 3.459 123.380 119.914 0.012 0.000 2.439 102 V HA -0.030 4.090 4.120 -0.000 0.000 0.271 102 V C 1.210 177.313 176.094 0.015 0.000 1.040 102 V CA 0.234 62.542 62.300 0.013 0.000 1.002 102 V CB 1.266 33.103 31.823 0.023 0.000 1.000 102 V HN 0.438 nan 8.190 nan 0.000 0.477 103 Q N 3.193 122.999 119.800 0.010 0.000 2.391 103 Q HA 0.202 4.542 4.340 -0.000 0.000 0.211 103 Q C 0.516 176.525 176.000 0.016 0.000 0.908 103 Q CA 0.341 56.151 55.803 0.011 0.000 0.920 103 Q CB 0.383 29.125 28.738 0.007 0.000 1.056 103 Q HN 0.835 nan 8.270 nan 0.000 0.523 104 N N -0.658 118.050 118.700 0.014 0.000 2.815 104 N HA 0.320 5.059 4.740 -0.000 0.000 0.253 104 N C -1.695 173.817 175.510 0.002 0.000 1.202 104 N CA -0.106 52.954 53.050 0.018 0.000 0.925 104 N CB 1.167 39.659 38.487 0.008 0.000 1.622 104 N HN -0.166 nan 8.380 nan 0.000 0.497 105 M N 1.553 121.165 119.600 0.020 0.000 2.572 105 M HA 0.579 5.059 4.480 -0.000 0.000 0.299 105 M C -1.212 175.050 176.300 -0.064 0.000 1.205 105 M CA -1.095 54.164 55.300 -0.068 0.000 0.876 105 M CB 2.397 34.969 32.600 -0.045 0.000 1.728 105 M HN 0.235 nan 8.290 nan 0.000 0.458 106 V N 2.280 122.055 119.914 -0.232 0.000 2.531 106 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 106 V C -1.329 174.595 176.094 -0.283 0.000 1.034 106 V CA -0.515 61.718 62.300 -0.111 0.000 0.865 106 V CB 1.785 33.568 31.823 -0.066 0.000 0.995 106 V HN 0.605 nan 8.190 nan 0.000 0.424 107 F N 2.072 122.007 119.950 -0.024 0.000 2.522 107 F HA 0.744 5.270 4.527 -0.000 0.000 0.324 107 F C 0.600 176.382 175.800 -0.030 0.000 1.077 107 F CA -0.548 57.428 58.000 -0.041 0.000 0.944 107 F CB 2.331 41.271 39.000 -0.100 0.000 1.175 107 F HN 0.504 nan 8.300 nan 0.000 0.468 108 S N 0.349 116.142 115.700 0.156 0.000 2.621 108 S HA 1.011 5.481 4.470 -0.000 0.000 0.302 108 S C -0.374 174.275 174.600 0.081 0.000 1.093 108 S CA -0.449 57.810 58.200 0.099 0.000 1.017 108 S CB 2.023 65.256 63.200 0.055 0.000 1.077 108 S HN 1.142 nan 8.310 nan 0.000 0.517 109 G N -0.135 108.697 108.800 0.052 0.000 2.548 109 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 109 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 109 G C -2.412 172.513 174.900 0.042 0.000 1.349 109 G CA -0.525 44.588 45.100 0.022 0.000 0.792 109 G HN 0.740 nan 8.290 nan 0.000 0.481 110 D N -0.779 119.647 120.400 0.043 0.000 2.964 110 D HA 0.407 5.047 4.640 -0.000 0.000 0.234 110 D C 0.788 177.139 176.300 0.085 0.000 1.223 110 D CA -0.614 53.429 54.000 0.071 0.000 0.889 110 D CB 2.284 43.124 40.800 0.068 0.000 1.609 110 D HN 0.199 nan 8.370 nan 0.000 0.523 111 I N 1.729 122.372 120.570 0.121 0.000 2.716 111 I HA 0.110 4.280 4.170 -0.000 0.000 0.259 111 I C 1.659 177.853 176.117 0.129 0.000 1.172 111 I CA 0.854 62.243 61.300 0.148 0.000 1.478 111 I CB 0.129 38.275 38.000 0.242 0.000 1.104 111 I HN 0.740 nan 8.210 nan 0.000 0.439 112 G N 2.151 111.014 108.800 0.105 0.000 2.144 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 112 G C 0.266 175.169 174.900 0.005 0.000 0.988 112 G CA 0.140 45.273 45.100 0.055 0.000 0.659 112 G HN 0.529 nan 8.290 nan 0.000 0.522 113 R N -0.848 119.640 120.500 -0.021 0.000 2.716 113 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 113 R C -0.791 175.354 176.300 -0.259 0.000 1.028 113 R CA -1.124 54.872 56.100 -0.174 0.000 0.883 113 R CB 1.100 31.229 30.300 -0.284 0.000 1.250 113 R HN 0.176 nan 8.270 nan 0.000 0.465 114 E N 0.710 120.722 120.200 -0.313 0.000 2.280 114 E HA 0.441 4.791 4.350 -0.000 0.000 0.264 114 E C -1.015 175.277 176.600 -0.514 0.000 1.064 114 E CA -0.609 55.664 56.400 -0.213 0.000 0.900 114 E CB 1.048 30.695 29.700 -0.089 0.000 1.123 114 E HN 0.263 nan 8.360 nan 0.000 0.418 115 F N 0.482 120.412 119.950 -0.033 0.000 2.588 115 F HA 0.221 4.748 4.527 -0.000 0.000 0.310 115 F C 0.241 176.001 175.800 -0.066 0.000 1.082 115 F CA -1.082 56.885 58.000 -0.056 0.000 0.929 115 F CB 1.324 40.274 39.000 -0.083 0.000 1.254 115 F HN 0.251 nan 8.300 nan 0.000 0.455 116 N N 3.320 122.090 118.700 0.116 0.000 2.469 116 N HA 0.189 4.929 4.740 -0.000 0.000 0.239 116 N C 0.763 176.266 175.510 -0.012 0.000 1.053 116 N CA 0.055 53.130 53.050 0.042 0.000 0.937 116 N CB 0.704 39.208 38.487 0.029 0.000 1.163 116 N HN 0.746 nan 8.380 nan 0.000 0.509 117 L N 1.872 123.016 121.223 -0.132 0.000 2.127 117 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 117 L C 1.468 178.125 176.870 -0.356 0.000 1.089 117 L CA 0.979 55.556 54.840 -0.438 0.000 0.757 117 L CB -0.222 41.262 42.059 -0.958 0.000 0.899 117 L HN 0.457 nan 8.230 nan 0.000 0.434 118 D N -0.033 120.331 120.400 -0.059 0.000 2.117 118 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 118 D C 2.326 178.653 176.300 0.045 0.000 0.987 118 D CA 1.208 55.274 54.000 0.110 0.000 0.829 118 D CB -0.029 40.857 40.800 0.144 0.000 0.961 118 D HN 0.139 nan 8.370 nan 0.000 0.460 119 V N 0.729 120.655 119.914 0.020 0.000 2.307 119 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 119 V C 2.705 178.804 176.094 0.009 0.000 1.045 119 V CA 0.865 63.181 62.300 0.026 0.000 1.024 119 V CB -0.381 31.462 31.823 0.034 0.000 0.651 119 V HN 0.034 nan 8.190 nan 0.000 0.449 120 V N 0.510 120.409 119.914 -0.025 0.000 2.332 120 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 120 V C 2.644 178.700 176.094 -0.063 0.000 1.055 120 V CA 2.151 64.415 62.300 -0.060 0.000 1.038 120 V CB -1.048 30.686 31.823 -0.148 0.000 0.651 120 V HN 0.576 nan 8.190 nan 0.000 0.450 121 A N -0.974 121.810 122.820 -0.060 0.000 2.172 121 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 121 A C 2.046 179.654 177.584 0.041 0.000 1.154 121 A CA 1.136 53.179 52.037 0.010 0.000 0.701 121 A CB -0.403 18.657 19.000 0.099 0.000 0.789 121 A HN 0.426 nan 8.150 nan 0.000 0.465 122 L N -0.084 121.160 121.223 0.034 0.000 2.093 122 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 122 L C 2.515 179.402 176.870 0.029 0.000 1.085 122 L CA 2.646 57.509 54.840 0.038 0.000 0.755 122 L CB -0.381 41.700 42.059 0.037 0.000 0.904 122 L HN 0.590 nan 8.230 nan 0.000 0.435 123 T N -5.066 109.500 114.554 0.021 0.000 2.958 123 T HA 0.198 4.548 4.350 -0.000 0.000 0.256 123 T C 0.484 175.192 174.700 0.014 0.000 0.983 123 T CA -0.373 61.738 62.100 0.018 0.000 0.924 123 T CB -0.187 68.692 68.868 0.018 0.000 1.136 123 T HN -0.048 nan 8.240 nan 0.000 0.506 124 L N 5.586 126.809 121.223 0.001 0.000 2.477 124 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 124 L C -2.247 174.663 176.870 0.067 0.000 1.157 124 L CA -1.808 53.030 54.840 -0.003 0.000 0.889 124 L CB 0.184 42.200 42.059 -0.071 0.000 1.158 124 L HN 0.014 nan 8.230 nan 0.000 0.473 125 P HA 0.163 nan 4.420 nan 0.000 0.276 125 P C -0.701 176.695 177.300 0.161 0.000 1.252 125 P CA -0.259 62.907 63.100 0.110 0.000 0.802 125 P CB 0.529 32.283 31.700 0.089 0.000 1.035 126 N N -2.475 116.266 118.700 0.069 0.000 2.735 126 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 126 N C 0.147 175.687 175.510 0.049 0.000 1.083 126 N CA 1.009 54.062 53.050 0.005 0.000 0.703 126 N CB -2.276 36.138 38.487 -0.122 0.000 1.005 126 N HN 0.739 nan 8.380 nan 0.000 0.550 127 C N -1.585 117.774 119.300 0.099 0.000 2.848 127 C HA 0.821 5.281 4.460 -0.000 0.000 0.317 127 C C -0.116 174.923 174.990 0.081 0.000 1.260 127 C CA -0.805 58.281 59.018 0.114 0.000 1.656 127 C CB 2.237 30.065 27.740 0.146 0.000 2.174 127 C HN 0.303 nan 8.230 nan 0.000 0.479 128 E N 0.257 120.512 120.200 0.092 0.000 2.317 128 E HA 0.578 4.927 4.350 -0.000 0.000 0.270 128 E C -2.062 174.653 176.600 0.192 0.000 0.885 128 E CA -0.384 56.079 56.400 0.105 0.000 0.760 128 E CB 2.467 32.208 29.700 0.067 0.000 1.227 128 E HN 0.680 nan 8.360 nan 0.000 0.434 129 Y N 1.793 122.106 120.300 0.021 0.000 2.301 129 Y HA 0.378 4.928 4.550 -0.000 0.000 0.325 129 Y C -1.565 174.354 175.900 0.031 0.000 1.103 129 Y CA -1.036 57.077 58.100 0.021 0.000 1.182 129 Y CB 1.414 39.876 38.460 0.004 0.000 1.139 129 Y HN 0.512 nan 8.280 nan 0.000 0.443 130 E N 8.867 128.955 120.200 -0.186 0.000 3.132 130 E HA 0.441 4.790 4.350 -0.000 0.000 0.241 130 E C -2.352 174.095 176.600 -0.255 0.000 1.196 130 E CA -2.603 53.646 56.400 -0.251 0.000 0.869 130 E CB 0.985 30.647 29.700 -0.063 0.000 1.387 130 E HN 0.356 nan 8.360 nan 0.000 0.393 131 P HA -0.150 nan 4.420 nan 0.000 0.226 131 P C 0.684 177.918 177.300 -0.111 0.000 1.146 131 P CA 0.708 63.645 63.100 -0.271 0.000 0.773 131 P CB 0.613 32.109 31.700 -0.340 0.000 0.772 132 E N -0.330 119.808 120.200 -0.104 0.000 2.435 132 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 132 E C 1.897 178.496 176.600 -0.001 0.000 1.029 132 E CA 0.910 57.284 56.400 -0.044 0.000 0.865 132 E CB -0.078 29.594 29.700 -0.047 0.000 0.833 132 E HN 0.327 nan 8.360 nan 0.000 0.510 133 Q N -1.855 117.960 119.800 0.025 0.000 2.404 133 Q HA 0.261 4.601 4.340 -0.000 0.000 0.262 133 Q C -0.574 175.559 176.000 0.220 0.000 0.846 133 Q CA -0.038 55.821 55.803 0.093 0.000 0.978 133 Q CB 1.358 30.142 28.738 0.076 0.000 1.156 133 Q HN 0.101 nan 8.270 nan 0.000 0.548 134 F N 0.782 120.741 119.950 0.014 0.000 2.650 134 F HA 0.309 4.836 4.527 -0.000 0.000 0.310 134 F C -2.453 173.410 175.800 0.105 0.000 1.112 134 F CA -2.247 55.793 58.000 0.067 0.000 0.986 134 F CB 1.789 40.826 39.000 0.063 0.000 1.285 134 F HN -0.233 nan 8.300 nan 0.000 0.440 135 P HA 0.153 nan 4.420 nan 0.000 0.229 135 P C 0.361 177.611 177.300 -0.083 0.000 1.160 135 P CA 0.720 63.709 63.100 -0.186 0.000 0.777 135 P CB 0.446 32.055 31.700 -0.151 0.000 0.814 136 G N 0.011 108.595 108.800 -0.361 0.000 2.471 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.332 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.332 136 G C -0.850 174.016 174.900 -0.057 0.000 1.176 136 G CA -0.388 44.433 45.100 -0.465 0.000 0.949 136 G HN -0.096 nan 8.290 nan 0.000 0.488 137 V N 0.970 120.751 119.914 -0.222 0.000 2.614 137 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 137 V C 0.224 176.291 176.094 -0.044 0.000 1.049 137 V CA -0.042 62.207 62.300 -0.086 0.000 1.038 137 V CB 1.168 32.850 31.823 -0.236 0.000 0.980 137 V HN 0.451 nan 8.190 nan 0.000 0.481 138 I N 5.739 126.341 120.570 0.053 0.000 2.328 138 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 138 I C -0.992 175.175 176.117 0.083 0.000 1.012 138 I CA -0.509 60.818 61.300 0.044 0.000 1.195 138 I CB 0.705 38.721 38.000 0.027 0.000 1.350 138 I HN 0.567 nan 8.210 nan 0.000 0.464 139 Y N 7.211 127.470 120.300 -0.069 0.000 2.342 139 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 139 Y C -0.330 175.540 175.900 -0.050 0.000 0.965 139 Y CA -0.906 57.155 58.100 -0.065 0.000 1.159 139 Y CB 0.806 39.212 38.460 -0.091 0.000 1.157 139 Y HN 0.445 nan 8.280 nan 0.000 0.486 140 R N 5.190 125.417 120.500 -0.454 0.000 2.229 140 R HA 0.545 4.885 4.340 -0.000 0.000 0.332 140 R C -1.313 174.636 176.300 -0.585 0.000 0.989 140 R CA -0.832 55.025 56.100 -0.405 0.000 0.842 140 R CB 1.377 31.550 30.300 -0.212 0.000 1.119 140 R HN 0.444 nan 8.270 nan 0.000 0.456 141 V N 4.408 124.049 119.914 -0.454 0.000 2.394 141 V HA 0.114 4.234 4.120 -0.000 0.000 0.282 141 V C 0.659 176.650 176.094 -0.170 0.000 1.031 141 V CA -0.564 61.536 62.300 -0.333 0.000 0.881 141 V CB 1.565 33.264 31.823 -0.207 0.000 0.982 141 V HN 0.695 nan 8.190 nan 0.000 0.451 142 K N 2.035 122.357 120.400 -0.130 0.000 2.103 142 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 142 K C 0.391 176.960 176.600 -0.051 0.000 1.052 142 K CA 1.175 57.415 56.287 -0.079 0.000 0.945 142 K CB 0.159 32.623 32.500 -0.061 0.000 0.722 142 K HN 0.717 nan 8.250 nan 0.000 0.443 143 E N 0.568 120.743 120.200 -0.041 0.000 2.287 143 E HA 0.185 4.535 4.350 -0.000 0.000 0.274 143 E C -2.678 173.918 176.600 -0.006 0.000 0.896 143 E CA -1.876 54.513 56.400 -0.019 0.000 0.788 143 E CB 2.140 31.834 29.700 -0.010 0.000 1.244 143 E HN -0.007 nan 8.360 nan 0.000 0.408 144 P HA 0.040 nan 4.420 nan 0.000 0.271 144 P C -0.480 176.810 177.300 -0.016 0.000 1.216 144 P CA -0.342 62.758 63.100 -0.001 0.000 0.776 144 P CB 0.910 32.617 31.700 0.012 0.000 0.881 145 K N 2.503 122.892 120.400 -0.018 0.000 2.402 145 K HA 0.182 4.502 4.320 -0.000 0.000 0.279 145 K C -0.172 176.412 176.600 -0.028 0.000 1.082 145 K CA 0.311 56.579 56.287 -0.032 0.000 1.080 145 K CB -0.257 32.228 32.500 -0.025 0.000 0.899 145 K HN 0.674 nan 8.250 nan 0.000 0.469 146 S N 1.356 117.027 115.700 -0.049 0.000 2.643 146 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 146 S C -1.125 173.437 174.600 -0.064 0.000 1.166 146 S CA -1.147 57.032 58.200 -0.034 0.000 0.815 146 S CB 1.538 64.732 63.200 -0.010 0.000 1.139 146 S HN 0.191 nan 8.310 nan 0.000 0.472 147 V N 1.071 120.965 119.914 -0.033 0.000 2.638 147 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 147 V C -1.014 175.089 176.094 0.016 0.000 1.052 147 V CA -0.552 61.727 62.300 -0.035 0.000 0.885 147 V CB 1.539 33.341 31.823 -0.034 0.000 0.999 147 V HN 0.863 nan 8.190 nan 0.000 0.424 148 I N 5.159 125.762 120.570 0.055 0.000 2.433 148 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 148 I C -0.789 175.355 176.117 0.045 0.000 1.001 148 I CA -0.570 60.776 61.300 0.077 0.000 1.119 148 I CB 1.909 39.986 38.000 0.129 0.000 1.289 148 I HN 0.340 nan 8.210 nan 0.000 0.438 149 L N 6.790 128.028 121.223 0.026 0.000 2.272 149 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 149 L C -0.693 176.027 176.870 -0.250 0.000 1.032 149 L CA -0.667 54.118 54.840 -0.092 0.000 0.810 149 L CB 1.464 43.562 42.059 0.064 0.000 1.205 149 L HN 0.393 nan 8.230 nan 0.000 0.422 150 L N 3.962 124.925 121.223 -0.433 0.000 2.313 150 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 150 L C -0.985 175.529 176.870 -0.594 0.000 1.013 150 L CA 0.190 54.791 54.840 -0.398 0.000 0.816 150 L CB 1.015 42.838 42.059 -0.393 0.000 1.236 150 L HN 0.200 nan 8.230 nan 0.000 0.419 151 F N 1.698 121.613 119.950 -0.059 0.000 2.497 151 F HA 0.399 4.926 4.527 -0.000 0.000 0.331 151 F C 1.711 177.511 175.800 0.001 0.000 1.060 151 F CA 0.124 58.100 58.000 -0.040 0.000 0.989 151 F CB 1.638 40.622 39.000 -0.026 0.000 1.245 151 F HN 0.633 nan 8.300 nan 0.000 0.486 152 S N -0.936 114.877 115.700 0.188 0.000 2.419 152 S HA -0.190 4.279 4.470 -0.000 0.000 0.233 152 S C 1.743 176.455 174.600 0.187 0.000 1.016 152 S CA 1.187 59.481 58.200 0.156 0.000 0.974 152 S CB -0.957 62.303 63.200 0.098 0.000 0.786 152 S HN 0.669 nan 8.310 nan 0.000 0.492 153 S N 0.636 116.443 115.700 0.179 0.000 2.515 153 S HA 0.373 4.843 4.470 -0.000 0.000 0.231 153 S C 1.733 176.437 174.600 0.173 0.000 0.987 153 S CA 0.580 58.858 58.200 0.129 0.000 0.936 153 S CB -0.717 62.533 63.200 0.082 0.000 0.766 153 S HN 1.422 nan 8.310 nan 0.000 0.528 154 G N 0.117 109.091 108.800 0.290 0.000 2.194 154 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.236 154 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.236 154 G C 0.076 175.116 174.900 0.234 0.000 0.987 154 G CA 0.109 45.426 45.100 0.361 0.000 0.635 154 G HN 0.538 nan 8.290 nan 0.000 0.520 155 K N 0.794 121.318 120.400 0.206 0.000 2.219 155 K HA 0.732 5.052 4.320 -0.000 0.000 0.258 155 K C 0.857 177.628 176.600 0.285 0.000 1.008 155 K CA 0.123 56.516 56.287 0.175 0.000 0.928 155 K CB 0.615 33.163 32.500 0.080 0.000 0.983 155 K HN 0.774 nan 8.250 nan 0.000 0.484 156 I N -2.759 117.939 120.570 0.214 0.000 2.994 156 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 156 I C -1.154 175.091 176.117 0.213 0.000 1.195 156 I CA -1.319 60.112 61.300 0.219 0.000 1.001 156 I CB 2.292 40.324 38.000 0.053 0.000 1.244 156 I HN 0.086 nan 8.210 nan 0.000 0.437 157 V N 2.753 122.809 119.914 0.238 0.000 2.577 157 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 157 V C -0.850 175.324 176.094 0.132 0.000 1.042 157 V CA -0.461 61.958 62.300 0.198 0.000 0.872 157 V CB 1.694 33.678 31.823 0.269 0.000 0.998 157 V HN 0.967 nan 8.190 nan 0.000 0.423 158 C N 5.031 124.404 119.300 0.122 0.000 2.345 158 C HA 0.859 5.318 4.460 -0.000 0.000 0.323 158 C C 0.301 175.383 174.990 0.154 0.000 1.276 158 C CA 0.004 59.081 59.018 0.098 0.000 1.543 158 C CB 0.362 28.110 27.740 0.013 0.000 2.211 158 C HN 0.914 nan 8.230 nan 0.000 0.493 159 S N 2.721 118.479 115.700 0.097 0.000 2.568 159 S HA 0.853 5.323 4.470 -0.000 0.000 0.293 159 S C 0.668 175.303 174.600 0.059 0.000 1.089 159 S CA 0.368 58.617 58.200 0.082 0.000 0.945 159 S CB 1.609 64.835 63.200 0.044 0.000 1.077 159 S HN 1.941 nan 8.310 nan 0.000 0.485 160 G N 0.525 109.358 108.800 0.055 0.000 2.241 160 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 160 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 160 G C 0.280 175.212 174.900 0.054 0.000 0.998 160 G CA -0.023 45.100 45.100 0.038 0.000 0.621 160 G HN 1.242 nan 8.290 nan 0.000 0.519 161 A N -0.079 122.796 122.820 0.092 0.000 2.366 161 A HA 0.705 5.025 4.320 -0.000 0.000 0.249 161 A C 0.985 178.643 177.584 0.123 0.000 1.084 161 A CA 1.008 53.104 52.037 0.098 0.000 0.794 161 A CB 0.368 19.430 19.000 0.103 0.000 1.034 161 A HN 0.364 nan 8.150 nan 0.000 0.491 162 K N 0.080 120.539 120.400 0.099 0.000 2.372 162 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 162 K C -0.231 176.442 176.600 0.122 0.000 1.022 162 K CA 0.687 57.029 56.287 0.092 0.000 1.125 162 K CB 0.189 32.724 32.500 0.059 0.000 0.855 162 K HN 0.799 nan 8.250 nan 0.000 0.524 163 S N -1.842 113.962 115.700 0.173 0.000 2.578 163 S HA 0.107 4.577 4.470 -0.000 0.000 0.272 163 S C 0.402 175.152 174.600 0.251 0.000 1.145 163 S CA -0.993 57.331 58.200 0.206 0.000 0.835 163 S CB 1.518 64.797 63.200 0.131 0.000 1.104 163 S HN 0.142 nan 8.310 nan 0.000 0.458 164 E N 1.072 121.464 120.200 0.321 0.000 2.106 164 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 164 E C 2.007 178.698 176.600 0.151 0.000 0.984 164 E CA 1.443 57.931 56.400 0.146 0.000 0.806 164 E CB -0.501 29.412 29.700 0.354 0.000 0.750 164 E HN 0.774 nan 8.360 nan 0.000 0.458 165 A N 1.159 124.081 122.820 0.170 0.000 1.908 165 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 165 A C 1.897 179.553 177.584 0.121 0.000 1.181 165 A CA 1.907 54.030 52.037 0.144 0.000 0.627 165 A CB -0.546 18.506 19.000 0.086 0.000 0.818 165 A HN 0.292 nan 8.150 nan 0.000 0.445 166 D N -0.242 120.204 120.400 0.077 0.000 2.123 166 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 166 D C 2.299 178.597 176.300 -0.004 0.000 0.976 166 D CA 1.385 55.413 54.000 0.047 0.000 0.831 166 D CB -0.423 40.406 40.800 0.048 0.000 0.974 166 D HN 0.384 nan 8.370 nan 0.000 0.469 167 A N 0.170 122.923 122.820 -0.110 0.000 1.908 167 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 167 A C 2.133 179.543 177.584 -0.289 0.000 1.181 167 A CA 1.286 53.140 52.037 -0.306 0.000 0.627 167 A CB -1.273 17.221 19.000 -0.842 0.000 0.818 167 A HN 0.317 nan 8.150 nan 0.000 0.445 168 W N -0.253 120.914 121.300 -0.220 0.000 2.402 168 W HA -0.051 4.609 4.660 -0.000 0.000 0.286 168 W C 2.308 178.784 176.519 -0.072 0.000 1.221 168 W CA 1.231 58.492 57.345 -0.140 0.000 1.257 168 W CB -0.017 29.372 29.460 -0.118 0.000 1.120 168 W HN 0.517 nan 8.180 nan 0.000 0.551 169 E N 0.312 120.602 120.200 0.150 0.000 2.051 169 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 169 E C 2.333 178.975 176.600 0.070 0.000 0.991 169 E CA 1.499 57.958 56.400 0.099 0.000 0.799 169 E CB -0.296 29.443 29.700 0.066 0.000 0.748 169 E HN 0.150 nan 8.360 nan 0.000 0.449 170 A N 0.465 123.303 122.820 0.031 0.000 1.892 170 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 170 A C 2.413 180.030 177.584 0.055 0.000 1.188 170 A CA 1.736 53.796 52.037 0.038 0.000 0.631 170 A CB -0.816 18.184 19.000 -0.001 0.000 0.822 170 A HN 0.239 nan 8.150 nan 0.000 0.447 171 V N -0.335 119.568 119.914 -0.018 0.000 2.358 171 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 171 V C 2.616 178.731 176.094 0.036 0.000 1.047 171 V CA 2.232 64.509 62.300 -0.039 0.000 1.035 171 V CB -0.798 30.909 31.823 -0.194 0.000 0.658 171 V HN 0.626 nan 8.190 nan 0.000 0.452 172 R N 0.023 120.582 120.500 0.098 0.000 2.091 172 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 172 R C 2.451 178.793 176.300 0.070 0.000 1.136 172 R CA 1.743 57.906 56.100 0.104 0.000 0.959 172 R CB -0.181 30.191 30.300 0.120 0.000 0.856 172 R HN 0.440 nan 8.270 nan 0.000 0.437 173 K N 0.135 120.584 120.400 0.082 0.000 2.026 173 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 173 K C 2.077 178.712 176.600 0.058 0.000 1.048 173 K CA 1.452 57.797 56.287 0.097 0.000 0.929 173 K CB -0.283 32.308 32.500 0.153 0.000 0.713 173 K HN 0.091 nan 8.250 nan 0.000 0.439 174 L N 1.722 122.956 121.223 0.018 0.000 2.012 174 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 174 L C 1.922 178.670 176.870 -0.203 0.000 1.073 174 L CA 1.609 56.281 54.840 -0.279 0.000 0.748 174 L CB -0.490 41.373 42.059 -0.327 0.000 0.891 174 L HN 0.166 nan 8.230 nan 0.000 0.431 175 L N -0.814 120.362 121.223 -0.080 0.000 2.012 175 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 175 L C 2.807 179.676 176.870 -0.002 0.000 1.073 175 L CA 1.686 56.514 54.840 -0.019 0.000 0.748 175 L CB -0.556 41.527 42.059 0.039 0.000 0.891 175 L HN 0.278 nan 8.230 nan 0.000 0.431 176 R N -0.445 120.059 120.500 0.007 0.000 2.096 176 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 176 R C 2.258 178.562 176.300 0.007 0.000 1.127 176 R CA 1.077 57.190 56.100 0.021 0.000 0.968 176 R CB -0.147 30.172 30.300 0.032 0.000 0.861 176 R HN 0.341 nan 8.270 nan 0.000 0.440 177 E N 0.735 120.917 120.200 -0.031 0.000 2.107 177 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 177 E C 2.045 178.617 176.600 -0.047 0.000 0.982 177 E CA 0.811 57.185 56.400 -0.043 0.000 0.809 177 E CB -0.067 29.580 29.700 -0.088 0.000 0.756 177 E HN 0.359 nan 8.360 nan 0.000 0.459 178 L N 0.977 122.154 121.223 -0.076 0.000 2.353 178 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 178 L C 1.745 178.655 176.870 0.066 0.000 1.133 178 L CA 0.786 55.611 54.840 -0.024 0.000 0.798 178 L CB -0.162 41.878 42.059 -0.031 0.000 0.922 178 L HN -0.037 nan 8.230 nan 0.000 0.445 179 D N -0.710 119.731 120.400 0.067 0.000 2.349 179 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 179 D C 0.741 177.150 176.300 0.181 0.000 1.016 179 D CA 0.329 54.398 54.000 0.115 0.000 0.870 179 D CB 0.350 41.208 40.800 0.096 0.000 0.917 179 D HN -0.022 nan 8.370 nan 0.000 0.524 180 K N 0.491 120.959 120.400 0.114 0.000 2.219 180 K HA 0.264 4.584 4.320 -0.000 0.000 0.258 180 K C 0.080 176.778 176.600 0.164 0.000 1.008 180 K CA -0.243 56.087 56.287 0.073 0.000 0.928 180 K CB 0.577 33.074 32.500 -0.006 0.000 0.983 180 K HN 0.126 nan 8.250 nan 0.000 0.484 181 Y N 0.000 120.304 120.300 0.007 0.000 2.660 181 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 181 Y CA 0.000 58.105 58.100 0.007 0.000 1.940 181 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 181 Y HN 0.000 nan 8.280 nan 0.000 0.758