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 2fe7_1_B DATA FIRST_RESID -7 DATA SEQUENCE ENLYFQGHMT LEIRPAVPAD AEQILAFIIE LADYERARHE VVTDVEGIRR DATA SEQUENCE SLFAEGSPTR ALMCLSEGRP IGYAVFFYSY STWLGRNGIY LEDLYVTPEY DATA SEQUENCE RGVGAGRRLL RELAREAVAN DCGRLEWSVL DWNQPAIDFY RSIGALPQDE DATA SEQUENCE WVRYRLDGEA LRKMAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -7 E HA 0.000 nan 4.350 nan 0.000 0.291 -7 E C 0.000 176.579 176.600 -0.035 0.000 1.382 -7 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 -7 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 -6 N N 2.618 121.284 118.700 -0.057 0.000 3.179 -6 N HA 0.458 5.198 4.740 0.001 0.000 0.250 -6 N C -1.711 173.693 175.510 -0.176 0.000 1.507 -6 N CA -0.946 52.022 53.050 -0.137 0.000 0.883 -6 N CB 1.684 40.051 38.487 -0.200 0.000 1.435 -6 N HN 0.561 nan 8.380 nan 0.000 0.532 -5 L N 0.649 121.700 121.223 -0.287 0.000 2.470 -5 L HA 0.540 4.880 4.340 0.001 0.000 0.268 -5 L C -1.829 174.890 176.870 -0.252 0.000 0.964 -5 L CA -0.389 54.350 54.840 -0.168 0.000 0.839 -5 L CB 1.102 43.133 42.059 -0.046 0.000 1.276 -5 L HN 0.693 nan 8.230 nan 0.000 0.403 -4 Y N 5.556 125.935 120.300 0.132 0.000 2.387 -4 Y HA 0.678 5.229 4.550 0.000 0.000 0.336 -4 Y C 0.093 176.115 175.900 0.204 0.000 1.067 -4 Y CA -0.461 57.700 58.100 0.102 0.000 1.114 -4 Y CB 1.717 40.182 38.460 0.008 0.000 1.208 -4 Y HN 0.537 nan 8.280 nan 0.000 0.458 -3 F N -0.859 119.152 119.950 0.101 0.000 2.686 -3 F HA 0.578 5.105 4.527 0.001 0.000 0.311 -3 F C -1.475 174.316 175.800 -0.015 0.000 1.128 -3 F CA -1.443 56.576 58.000 0.032 0.000 0.946 -3 F CB 1.338 40.338 39.000 -0.000 0.000 1.336 -3 F HN 0.154 nan 8.300 nan 0.000 0.457 -2 Q N 1.810 121.604 119.800 -0.010 0.000 2.267 -2 Q HA 0.517 4.858 4.340 0.001 0.000 0.255 -2 Q C -0.030 175.738 176.000 -0.387 0.000 0.923 -2 Q CA -0.119 55.546 55.803 -0.231 0.000 0.925 -2 Q CB 1.556 30.213 28.738 -0.135 0.000 1.195 -2 Q HN 1.016 nan 8.270 nan 0.000 0.417 -1 G N 2.035 110.542 108.800 -0.489 0.000 2.410 -1 G HA2 0.536 4.497 3.960 0.001 0.000 0.330 -1 G HA3 0.536 4.497 3.960 0.001 0.000 0.330 -1 G C -0.864 173.716 174.900 -0.533 0.000 1.142 -1 G CA -0.353 44.505 45.100 -0.404 0.000 0.902 -1 G HN 0.570 nan 8.290 nan 0.000 0.491 0 H N 1.096 120.187 119.070 0.034 0.000 2.744 0 H HA 0.336 4.893 4.556 0.001 0.000 0.339 0 H C -0.158 175.190 175.328 0.033 0.000 1.004 0 H CA -0.360 55.705 56.048 0.027 0.000 1.257 0 H CB 1.644 31.425 29.762 0.031 0.000 1.552 0 H HN 0.603 nan 8.280 nan 0.000 0.522 1 M N 0.697 120.373 119.600 0.127 0.000 2.508 1 M HA 0.425 4.905 4.480 0.001 0.000 0.327 1 M C 0.264 176.608 176.300 0.074 0.000 1.160 1 M CA -1.136 54.221 55.300 0.095 0.000 0.980 1 M CB 2.054 34.710 32.600 0.092 0.000 1.693 1 M HN 0.402 nan 8.290 nan 0.000 0.452 2 T N 1.908 116.494 114.554 0.053 0.000 2.794 2 T HA 0.614 4.964 4.350 0.001 0.000 0.296 2 T C -0.488 174.221 174.700 0.014 0.000 0.949 2 T CA -0.613 61.505 62.100 0.030 0.000 1.101 2 T CB 0.229 69.111 68.868 0.022 0.000 0.905 2 T HN 0.679 nan 8.240 nan 0.000 0.516 3 L N 2.711 123.936 121.223 0.002 0.000 2.330 3 L HA 0.653 4.993 4.340 0.001 0.000 0.271 3 L C 0.302 177.162 176.870 -0.017 0.000 1.013 3 L CA -1.050 53.779 54.840 -0.019 0.000 0.816 3 L CB 1.911 43.952 42.059 -0.030 0.000 1.287 3 L HN 0.742 nan 8.230 nan 0.000 0.435 4 E N 1.870 122.057 120.200 -0.022 0.000 2.222 4 E HA 0.563 4.913 4.350 0.001 0.000 0.267 4 E C -1.556 175.040 176.600 -0.007 0.000 0.884 4 E CA -0.637 55.758 56.400 -0.009 0.000 0.764 4 E CB 2.179 31.878 29.700 -0.002 0.000 1.169 4 E HN 0.457 nan 8.360 nan 0.000 0.413 5 I N 4.709 125.280 120.570 0.001 0.000 2.406 5 I HA 0.448 4.618 4.170 0.001 0.000 0.290 5 I C -0.326 175.809 176.117 0.030 0.000 0.999 5 I CA -0.680 60.628 61.300 0.013 0.000 1.124 5 I CB 1.505 39.504 38.000 -0.001 0.000 1.289 5 I HN 0.503 nan 8.210 nan 0.000 0.441 6 R N 5.399 125.930 120.500 0.051 0.000 2.774 6 R HA 0.707 5.047 4.340 0.001 0.000 0.272 6 R C -3.145 173.211 176.300 0.094 0.000 1.000 6 R CA -2.034 54.103 56.100 0.063 0.000 0.906 6 R CB 1.136 31.467 30.300 0.051 0.000 1.227 6 R HN 0.103 nan 8.270 nan 0.000 0.468 7 P HA 0.049 nan 4.420 nan 0.000 0.269 7 P C -0.632 176.755 177.300 0.145 0.000 1.209 7 P CA -0.049 63.131 63.100 0.133 0.000 0.776 7 P CB 0.747 32.521 31.700 0.122 0.000 0.876 8 A N 2.602 125.543 122.820 0.201 0.000 2.351 8 A HA 0.509 4.829 4.320 0.001 0.000 0.257 8 A C 0.200 177.937 177.584 0.254 0.000 1.087 8 A CA -0.182 52.004 52.037 0.249 0.000 0.798 8 A CB -0.041 19.176 19.000 0.362 0.000 1.033 8 A HN 0.464 nan 8.150 nan 0.000 0.488 9 V N -1.467 118.469 119.914 0.036 0.000 3.046 9 V HA 0.574 4.694 4.120 0.001 0.000 0.316 9 V C -2.385 173.200 176.094 -0.847 0.000 1.104 9 V CA -1.976 60.173 62.300 -0.252 0.000 1.006 9 V CB 1.279 33.013 31.823 -0.149 0.000 1.058 9 V HN 0.580 nan 8.190 nan 0.000 0.440 10 P HA -0.143 nan 4.420 nan 0.000 0.217 10 P C 1.445 178.414 177.300 -0.551 0.000 1.148 10 P CA 2.471 64.862 63.100 -1.182 0.000 0.834 10 P CB 0.041 31.386 31.700 -0.591 0.000 0.783 11 A N -0.577 122.039 122.820 -0.340 0.000 2.172 11 A HA -0.159 4.161 4.320 0.001 0.000 0.216 11 A C 1.746 179.245 177.584 -0.141 0.000 1.154 11 A CA 1.414 53.339 52.037 -0.187 0.000 0.701 11 A CB -1.026 17.896 19.000 -0.131 0.000 0.789 11 A HN 0.103 nan 8.150 nan 0.000 0.465 12 D N 0.108 120.420 120.400 -0.146 0.000 2.347 12 D HA 0.098 4.738 4.640 0.001 0.000 0.215 12 D C 2.070 178.364 176.300 -0.010 0.000 0.976 12 D CA 0.892 54.864 54.000 -0.046 0.000 0.884 12 D CB -0.113 40.713 40.800 0.044 0.000 0.915 12 D HN 0.443 nan 8.370 nan 0.000 0.526 13 A N 2.142 124.965 122.820 0.004 0.000 1.884 13 A HA -0.258 4.063 4.320 0.001 0.000 0.219 13 A C 2.084 179.655 177.584 -0.021 0.000 1.197 13 A CA 1.753 53.833 52.037 0.073 0.000 0.637 13 A CB -0.388 18.668 19.000 0.094 0.000 0.827 13 A HN 0.236 nan 8.150 nan 0.000 0.450 14 E N -0.257 119.907 120.200 -0.059 0.000 2.077 14 E HA -0.294 4.057 4.350 0.001 0.000 0.193 14 E C 1.985 178.489 176.600 -0.159 0.000 0.989 14 E CA 1.655 58.001 56.400 -0.090 0.000 0.800 14 E CB -0.729 28.922 29.700 -0.080 0.000 0.746 14 E HN 0.687 nan 8.360 nan 0.000 0.452 15 Q N 1.236 120.916 119.800 -0.201 0.000 2.084 15 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 15 Q C 2.286 178.013 176.000 -0.454 0.000 0.978 15 Q CA 1.344 56.920 55.803 -0.379 0.000 0.844 15 Q CB -0.373 28.153 28.738 -0.354 0.000 0.898 15 Q HN 0.410 nan 8.270 nan 0.000 0.426 16 I N -0.115 120.303 120.570 -0.253 0.000 2.163 16 I HA -0.273 3.898 4.170 0.001 0.000 0.243 16 I C 2.096 178.032 176.117 -0.301 0.000 1.085 16 I CA 0.892 62.025 61.300 -0.279 0.000 1.347 16 I CB -0.409 37.531 38.000 -0.100 0.000 1.044 16 I HN 0.293 nan 8.210 nan 0.000 0.408 17 L N 1.262 122.378 121.223 -0.178 0.000 2.017 17 L HA -0.174 4.166 4.340 0.001 0.000 0.208 17 L C 2.599 179.385 176.870 -0.139 0.000 1.073 17 L CA 2.160 56.924 54.840 -0.128 0.000 0.745 17 L CB -0.869 41.145 42.059 -0.075 0.000 0.894 17 L HN 0.202 nan 8.230 nan 0.000 0.432 18 A N -0.758 121.950 122.820 -0.187 0.000 1.892 18 A HA -0.249 4.072 4.320 0.001 0.000 0.218 18 A C 2.116 179.650 177.584 -0.083 0.000 1.188 18 A CA 2.210 54.146 52.037 -0.168 0.000 0.631 18 A CB -1.088 17.751 19.000 -0.268 0.000 0.822 18 A HN 0.472 nan 8.150 nan 0.000 0.447 19 F N -0.379 119.446 119.950 -0.208 0.000 2.206 19 F HA -0.007 4.521 4.527 0.001 0.000 0.298 19 F C 2.166 177.760 175.800 -0.342 0.000 1.090 19 F CA 0.173 58.013 58.000 -0.266 0.000 1.323 19 F CB -0.850 37.982 39.000 -0.281 0.000 1.028 19 F HN 0.111 nan 8.300 nan 0.000 0.492 20 I N -0.232 120.248 120.570 -0.151 0.000 2.208 20 I HA -0.339 3.832 4.170 0.001 0.000 0.245 20 I C 2.349 178.451 176.117 -0.025 0.000 1.097 20 I CA 1.434 62.718 61.300 -0.026 0.000 1.363 20 I CB -0.438 37.543 38.000 -0.031 0.000 1.051 20 I HN 0.040 nan 8.210 nan 0.000 0.413 21 I N 0.276 120.821 120.570 -0.042 0.000 2.252 21 I HA -0.266 3.904 4.170 0.001 0.000 0.245 21 I C 2.437 178.536 176.117 -0.030 0.000 1.102 21 I CA 1.433 62.721 61.300 -0.021 0.000 1.385 21 I CB -0.375 37.618 38.000 -0.012 0.000 1.064 21 I HN 0.216 nan 8.210 nan 0.000 0.414 22 E N 0.423 120.577 120.200 -0.078 0.000 2.085 22 E HA -0.268 4.082 4.350 0.001 0.000 0.194 22 E C 2.102 178.569 176.600 -0.222 0.000 0.994 22 E CA 1.247 57.575 56.400 -0.120 0.000 0.801 22 E CB -0.176 29.445 29.700 -0.132 0.000 0.743 22 E HN 0.289 nan 8.360 nan 0.000 0.453 23 L N 0.940 121.910 121.223 -0.423 0.000 2.027 23 L HA -0.088 4.252 4.340 0.001 0.000 0.206 23 L C 2.219 179.137 176.870 0.080 0.000 1.074 23 L CA 2.028 56.757 54.840 -0.185 0.000 0.745 23 L CB -0.688 41.306 42.059 -0.108 0.000 0.898 23 L HN 0.029 nan 8.230 nan 0.000 0.433 24 A N -1.004 121.844 122.820 0.047 0.000 1.940 24 A HA -0.280 4.041 4.320 0.001 0.000 0.219 24 A C 2.204 179.842 177.584 0.090 0.000 1.176 24 A CA 1.936 54.013 52.037 0.067 0.000 0.631 24 A CB -0.971 18.041 19.000 0.021 0.000 0.814 24 A HN 0.644 nan 8.150 nan 0.000 0.446 25 D N -1.775 118.678 120.400 0.090 0.000 2.117 25 D HA -0.201 4.440 4.640 0.001 0.000 0.197 25 D C 1.738 178.137 176.300 0.165 0.000 0.987 25 D CA 1.545 55.612 54.000 0.111 0.000 0.829 25 D CB -0.176 40.685 40.800 0.102 0.000 0.961 25 D HN 0.536 nan 8.370 nan 0.000 0.460 26 Y N 1.643 122.018 120.300 0.124 0.000 2.224 26 Y HA -0.115 4.435 4.550 0.000 0.000 0.289 26 Y C 1.720 177.799 175.900 0.299 0.000 1.146 26 Y CA 1.565 59.782 58.100 0.196 0.000 1.182 26 Y CB -0.050 38.535 38.460 0.208 0.000 0.983 26 Y HN -0.027 nan 8.280 nan 0.000 0.524 27 E N 0.457 120.813 120.200 0.261 0.000 2.463 27 E HA 0.015 4.366 4.350 0.001 0.000 0.191 27 E C -0.018 176.762 176.600 0.301 0.000 1.083 27 E CA 0.086 56.659 56.400 0.288 0.000 0.872 27 E CB -0.024 29.813 29.700 0.228 0.000 0.966 27 E HN 0.360 nan 8.360 nan 0.000 0.491 28 R N -1.055 119.543 120.500 0.163 0.000 3.423 28 R HA -0.220 4.120 4.340 0.001 0.000 0.271 28 R C -0.013 176.362 176.300 0.125 0.000 1.093 28 R CA 0.507 56.665 56.100 0.095 0.000 0.730 28 R CB -2.016 28.280 30.300 -0.007 0.000 1.190 28 R HN 0.205 nan 8.270 nan 0.000 0.437 29 A N -0.144 122.712 122.820 0.059 0.000 2.543 29 A HA 0.181 4.502 4.320 0.001 0.000 0.279 29 A C 1.269 178.711 177.584 -0.237 0.000 0.917 29 A CA -0.043 51.906 52.037 -0.148 0.000 1.036 29 A CB 0.195 19.145 19.000 -0.083 0.000 1.227 29 A HN 0.309 nan 8.150 nan 0.000 0.503 30 R N 0.915 121.393 120.500 -0.036 0.000 2.103 30 R HA -0.235 4.106 4.340 0.001 0.000 0.242 30 R C 1.940 178.224 176.300 -0.026 0.000 1.142 30 R CA 2.366 58.471 56.100 0.007 0.000 0.960 30 R CB -0.476 29.873 30.300 0.082 0.000 0.858 30 R HN 0.836 nan 8.270 nan 0.000 0.439 31 H N -0.840 118.248 119.070 0.031 0.000 2.521 31 H HA 0.002 4.558 4.556 0.000 0.000 0.286 31 H C 0.862 176.206 175.328 0.028 0.000 1.034 31 H CA 0.676 56.738 56.048 0.025 0.000 1.278 31 H CB -0.028 29.746 29.762 0.020 0.000 1.386 31 H HN 0.307 nan 8.280 nan 0.000 0.567 32 E N 1.434 121.411 120.200 -0.371 0.000 2.358 32 E HA 0.053 4.404 4.350 0.001 0.000 0.195 32 E C 0.495 177.056 176.600 -0.064 0.000 1.010 32 E CA 0.065 56.352 56.400 -0.188 0.000 0.856 32 E CB 0.316 29.884 29.700 -0.221 0.000 0.795 32 E HN 0.235 nan 8.360 nan 0.000 0.504 33 V N 2.972 122.858 119.914 -0.047 0.000 2.397 33 V HA -0.016 4.104 4.120 0.001 0.000 0.262 33 V C 1.289 177.384 176.094 0.003 0.000 1.047 33 V CA 0.101 62.394 62.300 -0.012 0.000 1.003 33 V CB 0.774 32.593 31.823 -0.007 0.000 1.037 33 V HN 0.052 nan 8.190 nan 0.000 0.480 34 V N 1.384 121.302 119.914 0.006 0.000 3.477 34 V HA 0.246 4.367 4.120 0.001 0.000 0.297 34 V C 0.814 176.913 176.094 0.008 0.000 1.433 34 V CA 0.316 62.623 62.300 0.012 0.000 1.052 34 V CB 0.326 32.158 31.823 0.016 0.000 0.895 34 V HN 0.693 nan 8.190 nan 0.000 0.438 35 T N 2.377 116.935 114.554 0.005 0.000 2.816 35 T HA 0.461 4.811 4.350 0.001 0.000 0.282 35 T C -0.312 174.389 174.700 0.002 0.000 0.993 35 T CA 0.398 62.500 62.100 0.004 0.000 0.994 35 T CB 1.112 69.983 68.868 0.004 0.000 1.025 35 T HN 0.849 nan 8.240 nan 0.000 0.529 36 D N 0.276 120.677 120.400 0.002 0.000 2.533 36 D HA 0.278 4.919 4.640 0.001 0.000 0.247 36 D C 1.145 177.446 176.300 0.001 0.000 1.056 36 D CA -0.781 53.219 54.000 -0.001 0.000 1.054 36 D CB 0.546 41.346 40.800 0.000 0.000 1.400 36 D HN 0.277 nan 8.370 nan 0.000 0.533 37 V N 0.050 119.962 119.914 -0.004 0.000 2.332 37 V HA -0.223 3.898 4.120 0.001 0.000 0.248 37 V C 1.683 177.787 176.094 0.017 0.000 1.055 37 V CA 2.049 64.349 62.300 -0.000 0.000 1.038 37 V CB -0.503 31.312 31.823 -0.014 0.000 0.651 37 V HN 0.496 nan 8.190 nan 0.000 0.450 38 E N 0.275 120.483 120.200 0.013 0.000 2.152 38 E HA -0.061 4.290 4.350 0.001 0.000 0.192 38 E C 2.185 178.803 176.600 0.030 0.000 0.983 38 E CA 1.198 57.610 56.400 0.021 0.000 0.818 38 E CB -0.950 28.756 29.700 0.011 0.000 0.758 38 E HN 0.691 nan 8.360 nan 0.000 0.467 39 G N 2.051 110.863 108.800 0.020 0.000 2.459 39 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 39 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 39 G C 1.610 176.525 174.900 0.025 0.000 1.183 39 G CA 0.632 45.742 45.100 0.018 0.000 0.776 39 G HN 0.141 nan 8.290 nan 0.000 0.552 40 I N 0.975 121.563 120.570 0.030 0.000 2.127 40 I HA -0.158 4.013 4.170 0.001 0.000 0.241 40 I C 2.717 178.899 176.117 0.110 0.000 1.075 40 I CA 1.541 62.865 61.300 0.039 0.000 1.334 40 I CB -1.030 36.992 38.000 0.037 0.000 1.040 40 I HN 0.229 nan 8.210 nan 0.000 0.405 41 R N 0.653 121.253 120.500 0.167 0.000 2.103 41 R HA -0.214 4.126 4.340 0.001 0.000 0.242 41 R C 2.421 178.896 176.300 0.292 0.000 1.142 41 R CA 1.791 58.069 56.100 0.296 0.000 0.960 41 R CB -0.071 30.304 30.300 0.126 0.000 0.858 41 R HN 0.144 nan 8.270 nan 0.000 0.439 42 R N -0.075 120.507 120.500 0.137 0.000 2.062 42 R HA -0.024 4.316 4.340 0.001 0.000 0.229 42 R C 2.538 178.879 176.300 0.067 0.000 1.128 42 R CA 1.875 58.033 56.100 0.096 0.000 0.960 42 R CB -0.228 30.102 30.300 0.050 0.000 0.855 42 R HN 0.422 nan 8.270 nan 0.000 0.432 43 S N 0.064 115.778 115.700 0.023 0.000 2.371 43 S HA -0.062 4.408 4.470 0.001 0.000 0.224 43 S C 1.858 176.401 174.600 -0.097 0.000 1.029 43 S CA 0.687 58.870 58.200 -0.028 0.000 0.978 43 S CB -0.401 62.778 63.200 -0.035 0.000 0.833 43 S HN 0.137 nan 8.310 nan 0.000 0.466 44 L N 0.277 121.388 121.223 -0.186 0.000 2.141 44 L HA 0.327 4.667 4.340 0.001 0.000 0.209 44 L C 0.960 177.435 176.870 -0.659 0.000 1.094 44 L CA 1.419 55.963 54.840 -0.494 0.000 0.763 44 L CB -0.679 40.933 42.059 -0.745 0.000 0.908 44 L HN 0.366 nan 8.230 nan 0.000 0.437 45 F N -0.787 119.160 119.950 -0.005 0.000 2.654 45 F HA 0.484 5.011 4.527 0.000 0.000 0.303 45 F C 1.177 176.975 175.800 -0.003 0.000 1.099 45 F CA -0.333 57.664 58.000 -0.004 0.000 1.270 45 F CB -0.938 38.060 39.000 -0.003 0.000 1.024 45 F HN -0.082 nan 8.300 nan 0.000 0.548 46 A N 0.586 123.458 122.820 0.087 0.000 2.520 46 A HA 0.032 4.352 4.320 0.001 0.000 0.235 46 A C 0.774 178.387 177.584 0.050 0.000 1.065 46 A CA -0.161 51.910 52.037 0.057 0.000 0.764 46 A CB 0.135 19.145 19.000 0.018 0.000 1.002 46 A HN 0.213 nan 8.150 nan 0.000 0.502 47 E N 0.624 120.850 120.200 0.044 0.000 2.415 47 E HA 0.266 4.616 4.350 0.001 0.000 0.263 47 E C 1.197 177.809 176.600 0.021 0.000 0.995 47 E CA 1.412 57.833 56.400 0.036 0.000 0.915 47 E CB 0.359 30.077 29.700 0.029 0.000 0.951 47 E HN 1.485 nan 8.360 nan 0.000 0.449 48 G N 3.661 112.474 108.800 0.022 0.000 2.198 48 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 48 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 48 G C 0.323 175.224 174.900 0.002 0.000 1.025 48 G CA 0.740 45.848 45.100 0.013 0.000 0.769 48 G HN 0.550 nan 8.290 nan 0.000 0.507 49 S N 0.081 115.778 115.700 -0.004 0.000 2.533 49 S HA 0.471 4.941 4.470 0.001 0.000 0.282 49 S C 0.055 174.645 174.600 -0.017 0.000 1.304 49 S CA -0.299 57.882 58.200 -0.031 0.000 1.063 49 S CB 0.960 64.120 63.200 -0.067 0.000 0.881 49 S HN 0.154 nan 8.310 nan 0.000 0.493 50 P HA 0.104 nan 4.420 nan 0.000 0.233 50 P C -0.184 177.139 177.300 0.040 0.000 1.167 50 P CA 0.561 63.682 63.100 0.034 0.000 0.770 50 P CB 0.070 31.767 31.700 -0.005 0.000 0.837 51 T N 0.695 115.221 114.554 -0.047 0.000 2.867 51 T HA 0.465 4.815 4.350 0.001 0.000 0.282 51 T C 0.064 174.607 174.700 -0.261 0.000 1.000 51 T CA -0.560 61.479 62.100 -0.103 0.000 1.042 51 T CB 1.567 70.389 68.868 -0.077 0.000 0.973 51 T HN -0.109 nan 8.240 nan 0.000 0.465 52 R N 0.745 120.929 120.500 -0.528 0.000 2.750 52 R HA 0.782 5.122 4.340 0.001 0.000 0.281 52 R C -1.135 174.815 176.300 -0.584 0.000 0.972 52 R CA -0.868 54.861 56.100 -0.619 0.000 0.912 52 R CB 2.125 31.970 30.300 -0.758 0.000 1.187 52 R HN 0.718 nan 8.270 nan 0.000 0.464 53 A N 3.240 125.934 122.820 -0.209 0.000 2.386 53 A HA 0.678 4.999 4.320 0.001 0.000 0.311 53 A C -1.137 176.548 177.584 0.168 0.000 1.068 53 A CA -0.665 51.387 52.037 0.026 0.000 0.743 53 A CB 1.158 20.195 19.000 0.061 0.000 1.258 53 A HN 0.549 nan 8.150 nan 0.000 0.429 54 L N 2.487 123.853 121.223 0.239 0.000 2.342 54 L HA 0.594 4.934 4.340 0.001 0.000 0.271 54 L C -0.513 176.487 176.870 0.217 0.000 1.008 54 L CA -0.756 54.210 54.840 0.210 0.000 0.818 54 L CB 1.930 44.097 42.059 0.179 0.000 1.296 54 L HN 0.588 nan 8.230 nan 0.000 0.427 55 M N 1.826 121.534 119.600 0.180 0.000 2.404 55 M HA 0.324 4.804 4.480 0.001 0.000 0.338 55 M C -0.674 175.694 176.300 0.113 0.000 1.150 55 M CA -0.411 55.002 55.300 0.188 0.000 1.016 55 M CB 1.439 34.139 32.600 0.166 0.000 1.672 55 M HN 0.594 nan 8.290 nan 0.000 0.448 56 C N 5.131 124.489 119.300 0.096 0.000 2.351 56 C HA 0.899 5.359 4.460 0.001 0.000 0.326 56 C C -0.895 174.096 174.990 0.002 0.000 1.272 56 C CA -0.363 58.663 59.018 0.013 0.000 1.650 56 C CB 0.066 27.775 27.740 -0.052 0.000 2.257 56 C HN 0.810 nan 8.230 nan 0.000 0.505 57 L N 4.192 125.396 121.223 -0.032 0.000 2.376 57 L HA 0.695 5.036 4.340 0.001 0.000 0.258 57 L C -0.198 176.612 176.870 -0.100 0.000 1.013 57 L CA -0.158 54.650 54.840 -0.053 0.000 0.822 57 L CB 1.926 43.979 42.059 -0.009 0.000 1.388 57 L HN 0.596 nan 8.230 nan 0.000 0.413 58 S N 0.940 116.559 115.700 -0.137 0.000 2.733 58 S HA 0.424 4.894 4.470 0.001 0.000 0.307 58 S C -0.400 174.171 174.600 -0.049 0.000 1.127 58 S CA -0.443 57.692 58.200 -0.109 0.000 1.097 58 S CB 0.371 63.456 63.200 -0.191 0.000 1.003 58 S HN 0.635 nan 8.310 nan 0.000 0.477 59 E N 1.820 122.009 120.200 -0.017 0.000 2.238 59 E HA -0.171 4.180 4.350 0.001 0.000 0.219 59 E C 0.477 177.073 176.600 -0.006 0.000 1.275 59 E CA 1.068 57.467 56.400 -0.002 0.000 0.714 59 E CB -2.067 27.640 29.700 0.012 0.000 1.154 59 E HN 0.850 nan 8.360 nan 0.000 0.363 60 G N 0.842 109.634 108.800 -0.013 0.000 2.313 60 G HA2 0.155 4.116 3.960 0.001 0.000 0.250 60 G HA3 0.155 4.116 3.960 0.001 0.000 0.250 60 G C 0.488 175.385 174.900 -0.006 0.000 1.281 60 G CA 0.050 45.141 45.100 -0.016 0.000 0.917 60 G HN 0.361 nan 8.290 nan 0.000 0.501 61 R N 1.072 121.569 120.500 -0.005 0.000 2.992 61 R HA -0.138 4.203 4.340 0.001 0.000 0.263 61 R C -2.521 173.771 176.300 -0.012 0.000 0.902 61 R CA 0.039 56.134 56.100 -0.009 0.000 0.667 61 R CB -1.381 28.910 30.300 -0.015 0.000 1.504 61 R HN 0.429 nan 8.270 nan 0.000 0.489 62 P HA 0.004 nan 4.420 nan 0.000 0.268 62 P C 0.870 178.316 177.300 0.244 0.000 1.204 62 P CA 0.191 63.383 63.100 0.154 0.000 0.768 62 P CB 0.414 32.229 31.700 0.192 0.000 0.842 63 I N 0.080 120.704 120.570 0.090 0.000 4.403 63 I HA 0.559 4.729 4.170 0.001 0.000 0.331 63 I C 0.580 176.500 176.117 -0.327 0.000 1.327 63 I CA -0.055 61.171 61.300 -0.124 0.000 1.175 63 I CB 0.691 38.385 38.000 -0.510 0.000 1.165 63 I HN 0.352 nan 8.210 nan 0.000 0.413 64 G N 0.788 109.436 108.800 -0.255 0.000 2.506 64 G HA2 0.523 4.484 3.960 0.001 0.000 0.292 64 G HA3 0.523 4.484 3.960 0.001 0.000 0.292 64 G C -2.055 172.898 174.900 0.088 0.000 1.425 64 G CA -0.371 44.511 45.100 -0.364 0.000 0.788 64 G HN 0.372 nan 8.290 nan 0.000 0.490 65 Y N -2.126 118.130 120.300 -0.073 0.000 2.656 65 Y HA 0.856 5.407 4.550 0.001 0.000 0.334 65 Y C -0.643 175.289 175.900 0.054 0.000 1.179 65 Y CA -1.049 57.104 58.100 0.087 0.000 1.050 65 Y CB 1.367 39.978 38.460 0.252 0.000 1.308 65 Y HN 1.459 nan 8.280 nan 0.000 0.456 66 A N 1.520 124.279 122.820 -0.101 0.000 2.486 66 A HA 0.789 5.110 4.320 0.001 0.000 0.300 66 A C -2.109 175.529 177.584 0.090 0.000 1.048 66 A CA -0.821 51.105 52.037 -0.184 0.000 0.696 66 A CB 1.807 20.749 19.000 -0.097 0.000 1.278 66 A HN 0.848 nan 8.150 nan 0.000 0.405 67 V N 2.527 122.481 119.914 0.066 0.000 2.487 67 V HA 0.758 4.878 4.120 0.001 0.000 0.298 67 V C -0.777 175.401 176.094 0.140 0.000 1.028 67 V CA -0.299 62.074 62.300 0.121 0.000 0.860 67 V CB 0.823 32.748 31.823 0.169 0.000 0.991 67 V HN 0.981 nan 8.190 nan 0.000 0.427 68 F N 3.742 123.659 119.950 -0.054 0.000 2.664 68 F HA 0.981 5.508 4.527 0.001 0.000 0.317 68 F C -1.258 174.502 175.800 -0.067 0.000 1.108 68 F CA -1.453 56.431 58.000 -0.193 0.000 0.957 68 F CB 1.803 40.639 39.000 -0.274 0.000 1.365 68 F HN 0.436 nan 8.300 nan 0.000 0.475 69 F N -1.446 118.550 119.950 0.077 0.000 2.711 69 F HA 0.676 5.203 4.527 0.000 0.000 0.313 69 F C -2.017 173.801 175.800 0.030 0.000 1.141 69 F CA -2.120 55.863 58.000 -0.028 0.000 0.941 69 F CB 0.616 39.624 39.000 0.013 0.000 1.349 69 F HN 0.513 nan 8.300 nan 0.000 0.464 70 Y N 1.576 122.112 120.300 0.394 0.000 2.319 70 Y HA 0.504 5.054 4.550 0.001 0.000 0.328 70 Y C 0.906 177.005 175.900 0.331 0.000 1.133 70 Y CA 0.189 58.461 58.100 0.287 0.000 1.265 70 Y CB 1.265 39.849 38.460 0.207 0.000 1.218 70 Y HN 0.822 nan 8.280 nan 0.000 0.508 71 S N 2.115 118.057 115.700 0.403 0.000 2.768 71 S HA 0.669 5.139 4.470 0.001 0.000 0.300 71 S C -1.647 173.125 174.600 0.287 0.000 1.122 71 S CA -0.758 57.618 58.200 0.293 0.000 0.995 71 S CB 1.746 65.052 63.200 0.176 0.000 1.195 71 S HN 0.562 nan 8.310 nan 0.000 0.547 72 Y N 0.081 120.404 120.300 0.040 0.000 2.470 72 Y HA 0.592 5.143 4.550 0.000 0.000 0.341 72 Y C -0.711 175.147 175.900 -0.070 0.000 1.021 72 Y CA -0.563 57.538 58.100 0.000 0.000 1.025 72 Y CB 2.187 40.645 38.460 -0.004 0.000 1.266 72 Y HN 0.831 nan 8.280 nan 0.000 0.448 73 S N 2.956 118.259 115.700 -0.661 0.000 2.438 73 S HA 0.229 4.699 4.470 0.001 0.000 0.316 73 S C 0.831 175.030 174.600 -0.668 0.000 1.084 73 S CA 0.093 57.968 58.200 -0.541 0.000 1.107 73 S CB 0.498 63.479 63.200 -0.365 0.000 0.981 73 S HN 0.876 nan 8.310 nan 0.000 0.466 74 T N 2.727 117.119 114.554 -0.269 0.000 2.915 74 T HA -0.049 4.301 4.350 0.001 0.000 0.269 74 T C 1.230 176.031 174.700 0.169 0.000 1.071 74 T CA 0.511 62.642 62.100 0.052 0.000 1.132 74 T CB -0.264 68.714 68.868 0.183 0.000 0.878 74 T HN 0.712 nan 8.240 nan 0.000 0.479 75 W N 1.371 122.624 121.300 -0.077 0.000 2.418 75 W HA 0.382 5.042 4.660 0.001 0.000 0.292 75 W C 2.060 178.537 176.519 -0.070 0.000 1.213 75 W CA -0.471 56.846 57.345 -0.048 0.000 1.283 75 W CB -0.993 28.448 29.460 -0.031 0.000 1.119 75 W HN 0.293 nan 8.180 nan 0.000 0.542 76 L N -0.247 121.028 121.223 0.086 0.000 2.375 76 L HA 0.222 4.562 4.340 0.001 0.000 0.215 76 L C 1.680 178.516 176.870 -0.057 0.000 1.108 76 L CA 0.840 55.678 54.840 -0.004 0.000 0.830 76 L CB -1.069 40.953 42.059 -0.060 0.000 0.959 76 L HN 0.161 nan 8.230 nan 0.000 0.457 77 G N 1.656 110.375 108.800 -0.135 0.000 2.295 77 G HA2 -0.292 3.669 3.960 0.001 0.000 0.287 77 G HA3 -0.292 3.669 3.960 0.001 0.000 0.287 77 G C 0.052 174.876 174.900 -0.128 0.000 1.055 77 G CA 0.209 45.257 45.100 -0.086 0.000 0.922 77 G HN 0.424 nan 8.290 nan 0.000 0.503 78 R N -0.850 119.427 120.500 -0.372 0.000 2.651 78 R HA 0.301 4.641 4.340 0.001 0.000 0.278 78 R C 0.171 176.311 176.300 -0.268 0.000 1.010 78 R CA -0.929 55.060 56.100 -0.184 0.000 0.896 78 R CB 1.196 31.438 30.300 -0.097 0.000 1.211 78 R HN 0.316 nan 8.270 nan 0.000 0.456 79 N N -0.513 118.203 118.700 0.027 0.000 2.307 79 N HA 0.239 4.980 4.740 0.001 0.000 0.230 79 N C 0.021 175.588 175.510 0.095 0.000 1.297 79 N CA 0.415 53.550 53.050 0.142 0.000 0.884 79 N CB 0.566 39.141 38.487 0.146 0.000 1.115 79 N HN 0.599 nan 8.380 nan 0.000 0.436 80 G N -0.311 108.595 108.800 0.176 0.000 2.766 80 G HA2 0.672 4.632 3.960 0.001 0.000 0.288 80 G HA3 0.672 4.632 3.960 0.001 0.000 0.288 80 G C -1.268 173.758 174.900 0.211 0.000 1.408 80 G CA -0.621 44.559 45.100 0.134 0.000 0.852 80 G HN 0.393 nan 8.290 nan 0.000 0.487 81 I N 0.198 120.812 120.570 0.073 0.000 2.433 81 I HA 0.316 4.486 4.170 0.001 0.000 0.292 81 I C -1.427 174.658 176.117 -0.053 0.000 1.001 81 I CA -0.804 60.471 61.300 -0.042 0.000 1.119 81 I CB 2.207 40.098 38.000 -0.182 0.000 1.289 81 I HN 0.500 nan 8.210 nan 0.000 0.438 82 Y N 7.146 127.268 120.300 -0.297 0.000 2.328 82 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 82 Y C -0.843 174.769 175.900 -0.480 0.000 0.966 82 Y CA -0.912 56.943 58.100 -0.409 0.000 1.136 82 Y CB 1.444 39.571 38.460 -0.554 0.000 1.170 82 Y HN 0.454 nan 8.280 nan 0.000 0.470 83 L N 6.308 127.126 121.223 -0.675 0.000 2.283 83 L HA 0.315 4.656 4.340 0.001 0.000 0.287 83 L C 0.759 177.314 176.870 -0.525 0.000 1.073 83 L CA 0.323 54.892 54.840 -0.452 0.000 0.822 83 L CB 0.845 42.702 42.059 -0.336 0.000 1.186 83 L HN 0.836 nan 8.230 nan 0.000 0.436 84 E N 2.503 122.595 120.200 -0.179 0.000 2.042 84 E HA 0.032 4.382 4.350 0.001 0.000 0.189 84 E C -0.499 176.128 176.600 0.045 0.000 0.974 84 E CA 1.181 57.638 56.400 0.094 0.000 0.806 84 E CB 0.315 30.213 29.700 0.329 0.000 0.769 84 E HN 0.709 nan 8.360 nan 0.000 0.451 85 D N -0.559 119.831 120.400 -0.017 0.000 2.646 85 D HA 0.410 5.050 4.640 0.001 0.000 0.245 85 D C -1.419 174.699 176.300 -0.303 0.000 1.099 85 D CA -0.513 53.426 54.000 -0.102 0.000 0.849 85 D CB 1.935 42.718 40.800 -0.029 0.000 1.448 85 D HN 0.076 nan 8.370 nan 0.000 0.489 86 L N 3.204 124.248 121.223 -0.299 0.000 2.476 86 L HA 0.594 4.934 4.340 0.001 0.000 0.269 86 L C -2.196 174.526 176.870 -0.247 0.000 0.965 86 L CA -0.709 53.918 54.840 -0.355 0.000 0.845 86 L CB 1.512 43.394 42.059 -0.296 0.000 1.259 86 L HN 0.420 nan 8.230 nan 0.000 0.403 87 Y N 4.322 124.333 120.300 -0.482 0.000 2.482 87 Y HA 0.751 5.301 4.550 0.001 0.000 0.334 87 Y C -1.866 173.827 175.900 -0.345 0.000 1.091 87 Y CA -0.813 57.089 58.100 -0.331 0.000 1.027 87 Y CB 1.945 40.317 38.460 -0.145 0.000 1.306 87 Y HN 0.352 nan 8.280 nan 0.000 0.446 88 V N 4.873 124.203 119.914 -0.973 0.000 2.540 88 V HA 0.335 4.456 4.120 0.001 0.000 0.302 88 V C 0.108 175.485 176.094 -1.195 0.000 1.035 88 V CA -0.914 60.856 62.300 -0.882 0.000 0.873 88 V CB 1.835 33.357 31.823 -0.500 0.000 0.992 88 V HN 0.886 nan 8.190 nan 0.000 0.428 89 T N 6.582 120.620 114.554 -0.861 0.000 2.946 89 T HA 0.079 4.429 4.350 0.001 0.000 0.311 89 T C -1.321 173.239 174.700 -0.233 0.000 1.063 89 T CA -0.517 61.331 62.100 -0.420 0.000 1.139 89 T CB 0.995 69.870 68.868 0.012 0.000 0.994 89 T HN 0.546 nan 8.240 nan 0.000 0.547 90 P HA -0.122 nan 4.420 nan 0.000 0.216 90 P C 1.308 178.544 177.300 -0.108 0.000 1.154 90 P CA 1.097 64.129 63.100 -0.114 0.000 0.865 90 P CB 0.095 31.781 31.700 -0.024 0.000 0.789 91 E N -1.729 118.427 120.200 -0.074 0.000 2.171 91 E HA -0.206 4.144 4.350 0.001 0.000 0.197 91 E C 0.554 176.932 176.600 -0.369 0.000 0.997 91 E CA 1.021 57.301 56.400 -0.201 0.000 0.810 91 E CB -0.215 29.373 29.700 -0.187 0.000 0.738 91 E HN 0.364 nan 8.360 nan 0.000 0.467 92 Y N -1.034 119.184 120.300 -0.135 0.000 2.636 92 Y HA 0.267 4.817 4.550 0.000 0.000 0.260 92 Y C 1.305 177.087 175.900 -0.196 0.000 1.177 92 Y CA -0.361 57.650 58.100 -0.147 0.000 1.209 92 Y CB 0.576 38.955 38.460 -0.135 0.000 1.166 92 Y HN -0.134 nan 8.280 nan 0.000 0.531 93 R N -0.372 120.052 120.500 -0.127 0.000 2.316 93 R HA -0.004 4.337 4.340 0.001 0.000 0.202 93 R C 1.936 178.126 176.300 -0.183 0.000 1.029 93 R CA 0.894 56.874 56.100 -0.199 0.000 1.018 93 R CB -0.066 30.091 30.300 -0.239 0.000 0.888 93 R HN 0.440 nan 8.270 nan 0.000 0.471 94 G N -0.023 108.692 108.800 -0.141 0.000 2.796 94 G HA2 -0.068 3.893 3.960 0.001 0.000 0.210 94 G HA3 -0.068 3.893 3.960 0.001 0.000 0.210 94 G C 1.242 176.081 174.900 -0.102 0.000 1.146 94 G CA 0.178 45.200 45.100 -0.129 0.000 0.779 94 G HN 0.242 nan 8.290 nan 0.000 0.535 95 V N -2.043 117.828 119.914 -0.072 0.000 3.573 95 V HA 0.457 4.577 4.120 0.001 0.000 0.270 95 V C 1.701 177.765 176.094 -0.049 0.000 1.221 95 V CA 0.626 62.904 62.300 -0.036 0.000 1.163 95 V CB -0.680 31.161 31.823 0.030 0.000 0.847 95 V HN 0.923 nan 8.190 nan 0.000 0.468 96 G N -0.411 108.334 108.800 -0.091 0.000 2.132 96 G HA2 -0.180 3.780 3.960 0.001 0.000 0.234 96 G HA3 -0.180 3.780 3.960 0.001 0.000 0.234 96 G C 0.917 175.754 174.900 -0.106 0.000 0.989 96 G CA 0.455 45.497 45.100 -0.097 0.000 0.676 96 G HN 1.268 nan 8.290 nan 0.000 0.522 97 A N 0.084 122.830 122.820 -0.124 0.000 1.873 97 A HA 0.360 4.680 4.320 0.001 0.000 0.215 97 A C 2.783 180.262 177.584 -0.175 0.000 1.186 97 A CA 2.244 54.201 52.037 -0.133 0.000 0.616 97 A CB -0.966 17.950 19.000 -0.140 0.000 0.823 97 A HN 1.603 nan 8.150 nan 0.000 0.442 98 G N -0.559 108.093 108.800 -0.247 0.000 2.446 98 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 98 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 98 G C 1.770 176.526 174.900 -0.239 0.000 1.168 98 G CA 1.102 46.020 45.100 -0.304 0.000 0.771 98 G HN 0.536 nan 8.290 nan 0.000 0.551 99 R N 0.003 120.380 120.500 -0.205 0.000 2.081 99 R HA -0.082 4.259 4.340 0.001 0.000 0.235 99 R C 2.633 178.913 176.300 -0.034 0.000 1.131 99 R CA 1.539 57.630 56.100 -0.015 0.000 0.960 99 R CB -0.181 30.149 30.300 0.051 0.000 0.856 99 R HN 0.243 nan 8.270 nan 0.000 0.436 100 R N 0.700 121.159 120.500 -0.069 0.000 2.092 100 R HA -0.019 4.321 4.340 0.001 0.000 0.231 100 R C 2.180 178.427 176.300 -0.088 0.000 1.119 100 R CA 1.230 57.292 56.100 -0.064 0.000 0.970 100 R CB -0.598 29.669 30.300 -0.056 0.000 0.864 100 R HN 0.276 nan 8.270 nan 0.000 0.440 101 L N -0.266 120.888 121.223 -0.115 0.000 2.012 101 L HA -0.200 4.140 4.340 0.001 0.000 0.210 101 L C 2.310 179.074 176.870 -0.176 0.000 1.073 101 L CA 1.123 55.881 54.840 -0.138 0.000 0.748 101 L CB -0.539 41.425 42.059 -0.159 0.000 0.891 101 L HN 0.271 nan 8.230 nan 0.000 0.431 102 L N 0.287 121.402 121.223 -0.179 0.000 2.046 102 L HA -0.243 4.097 4.340 0.001 0.000 0.208 102 L C 2.759 179.532 176.870 -0.162 0.000 1.077 102 L CA 1.776 56.487 54.840 -0.215 0.000 0.747 102 L CB -0.673 41.271 42.059 -0.191 0.000 0.896 102 L HN 0.356 nan 8.230 nan 0.000 0.432 103 R N -0.283 120.156 120.500 -0.102 0.000 2.081 103 R HA -0.185 4.155 4.340 0.001 0.000 0.235 103 R C 1.960 178.204 176.300 -0.094 0.000 1.131 103 R CA 1.455 57.509 56.100 -0.078 0.000 0.960 103 R CB -0.034 30.238 30.300 -0.047 0.000 0.856 103 R HN 0.305 nan 8.270 nan 0.000 0.436 104 E N 0.802 120.937 120.200 -0.108 0.000 2.150 104 E HA -0.153 4.198 4.350 0.001 0.000 0.193 104 E C 2.072 178.569 176.600 -0.170 0.000 0.985 104 E CA 0.921 57.255 56.400 -0.110 0.000 0.814 104 E CB -0.123 29.522 29.700 -0.092 0.000 0.752 104 E HN 0.454 nan 8.360 nan 0.000 0.466 105 L N 0.208 121.279 121.223 -0.254 0.000 2.093 105 L HA -0.112 4.229 4.340 0.001 0.000 0.208 105 L C 2.446 179.172 176.870 -0.240 0.000 1.085 105 L CA 0.989 55.602 54.840 -0.378 0.000 0.755 105 L CB -0.492 41.266 42.059 -0.502 0.000 0.904 105 L HN 0.058 nan 8.230 nan 0.000 0.435 106 A N 0.281 123.008 122.820 -0.156 0.000 1.898 106 A HA -0.188 4.133 4.320 0.001 0.000 0.216 106 A C 2.364 179.910 177.584 -0.063 0.000 1.181 106 A CA 1.279 53.264 52.037 -0.087 0.000 0.620 106 A CB -0.383 18.582 19.000 -0.058 0.000 0.819 106 A HN 0.310 nan 8.150 nan 0.000 0.442 107 R N -0.607 119.854 120.500 -0.065 0.000 2.081 107 R HA -0.138 4.203 4.340 0.001 0.000 0.235 107 R C 2.309 178.593 176.300 -0.027 0.000 1.131 107 R CA 1.477 57.554 56.100 -0.038 0.000 0.960 107 R CB -0.331 29.948 30.300 -0.035 0.000 0.856 107 R HN 0.779 nan 8.270 nan 0.000 0.436 108 E N 0.769 120.938 120.200 -0.053 0.000 2.085 108 E HA -0.225 4.125 4.350 0.001 0.000 0.194 108 E C 1.955 178.570 176.600 0.025 0.000 0.994 108 E CA 1.262 57.651 56.400 -0.018 0.000 0.801 108 E CB -0.044 29.610 29.700 -0.078 0.000 0.743 108 E HN 0.366 nan 8.360 nan 0.000 0.453 109 A N 0.570 123.382 122.820 -0.014 0.000 1.851 109 A HA -0.187 4.133 4.320 0.001 0.000 0.216 109 A C 2.451 180.061 177.584 0.044 0.000 1.195 109 A CA 1.844 53.900 52.037 0.032 0.000 0.622 109 A CB -0.947 18.046 19.000 -0.011 0.000 0.831 109 A HN 0.238 nan 8.150 nan 0.000 0.444 110 V N -0.147 119.777 119.914 0.017 0.000 2.343 110 V HA -0.253 3.867 4.120 0.001 0.000 0.247 110 V C 3.021 179.132 176.094 0.028 0.000 1.051 110 V CA 2.000 64.311 62.300 0.018 0.000 1.036 110 V CB -1.256 30.570 31.823 0.005 0.000 0.654 110 V HN 0.637 nan 8.190 nan 0.000 0.451 111 A N 0.138 122.977 122.820 0.032 0.000 2.015 111 A HA -0.184 4.137 4.320 0.001 0.000 0.219 111 A C 1.740 179.357 177.584 0.054 0.000 1.163 111 A CA 1.968 54.028 52.037 0.039 0.000 0.646 111 A CB -0.625 18.398 19.000 0.039 0.000 0.806 111 A HN 0.676 nan 8.150 nan 0.000 0.448 112 N N -0.461 118.287 118.700 0.079 0.000 2.279 112 N HA 0.196 4.937 4.740 0.001 0.000 0.226 112 N C -0.428 175.121 175.510 0.066 0.000 1.126 112 N CA 0.323 53.426 53.050 0.089 0.000 0.846 112 N CB 0.433 39.021 38.487 0.169 0.000 1.050 112 N HN 0.294 nan 8.380 nan 0.000 0.502 113 D N -0.318 120.112 120.400 0.051 0.000 2.800 113 D HA -0.183 4.457 4.640 0.001 0.000 0.232 113 D C -1.051 175.275 176.300 0.042 0.000 1.137 113 D CA 0.342 54.365 54.000 0.037 0.000 0.718 113 D CB -1.633 39.184 40.800 0.027 0.000 1.084 113 D HN 0.259 nan 8.370 nan 0.000 0.432 114 C N -0.571 118.765 119.300 0.060 0.000 2.463 114 C HA 0.698 5.158 4.460 0.001 0.000 0.380 114 C C 2.193 177.196 174.990 0.022 0.000 1.264 114 C CA -0.037 59.019 59.018 0.063 0.000 2.161 114 C CB 0.870 28.678 27.740 0.113 0.000 2.515 114 C HN 0.532 nan 8.230 nan 0.000 0.565 115 G N 2.061 110.858 108.800 -0.004 0.000 2.494 115 G HA2 0.061 4.022 3.960 0.001 0.000 0.216 115 G HA3 0.061 4.022 3.960 0.001 0.000 0.216 115 G C 0.502 175.386 174.900 -0.027 0.000 1.140 115 G CA 0.242 45.328 45.100 -0.022 0.000 0.801 115 G HN 0.764 nan 8.290 nan 0.000 0.536 116 R N -0.831 119.652 120.500 -0.028 0.000 2.604 116 R HA 0.503 4.844 4.340 0.001 0.000 0.281 116 R C -2.087 174.195 176.300 -0.031 0.000 1.020 116 R CA -0.867 55.205 56.100 -0.046 0.000 0.899 116 R CB 2.213 32.464 30.300 -0.082 0.000 1.205 116 R HN 0.088 nan 8.270 nan 0.000 0.450 117 L N 1.669 122.872 121.223 -0.033 0.000 2.313 117 L HA 0.482 4.822 4.340 0.001 0.000 0.283 117 L C -0.756 176.082 176.870 -0.054 0.000 1.013 117 L CA 0.169 55.007 54.840 -0.004 0.000 0.816 117 L CB 1.457 43.548 42.059 0.053 0.000 1.236 117 L HN 0.640 nan 8.230 nan 0.000 0.419 118 E N 3.665 123.816 120.200 -0.081 0.000 2.416 118 E HA 0.695 5.046 4.350 0.001 0.000 0.273 118 E C -1.884 174.507 176.600 -0.348 0.000 0.935 118 E CA -0.577 55.631 56.400 -0.320 0.000 0.784 118 E CB 2.172 31.771 29.700 -0.167 0.000 1.301 118 E HN 0.641 nan 8.360 nan 0.000 0.454 119 W N -0.719 120.241 121.300 -0.565 0.000 2.881 119 W HA 0.677 5.337 4.660 0.001 0.000 0.380 119 W C -1.598 174.702 176.519 -0.365 0.000 1.170 119 W CA -0.639 56.224 57.345 -0.803 0.000 1.171 119 W CB 0.466 29.531 29.460 -0.658 0.000 1.464 119 W HN 0.244 nan 8.180 nan 0.000 0.574 120 S N 0.766 116.466 115.700 0.000 0.000 2.568 120 S HA 0.782 5.253 4.470 0.001 0.000 0.293 120 S C -1.552 173.119 174.600 0.119 0.000 1.089 120 S CA -0.816 57.408 58.200 0.041 0.000 0.945 120 S CB 2.038 65.329 63.200 0.151 0.000 1.077 120 S HN 0.804 nan 8.310 nan 0.000 0.485 121 V N 2.927 122.885 119.914 0.074 0.000 2.841 121 V HA 0.537 4.657 4.120 0.001 0.000 0.310 121 V C -1.253 174.827 176.094 -0.024 0.000 1.090 121 V CA -0.930 61.432 62.300 0.104 0.000 0.930 121 V CB 1.718 33.704 31.823 0.271 0.000 1.014 121 V HN 0.843 nan 8.190 nan 0.000 0.425 122 L N 4.655 125.777 121.223 -0.168 0.000 2.453 122 L HA 0.245 4.586 4.340 0.001 0.000 0.272 122 L C 1.279 177.935 176.870 -0.356 0.000 1.182 122 L CA -0.068 54.555 54.840 -0.361 0.000 0.858 122 L CB 0.819 42.401 42.059 -0.795 0.000 1.120 122 L HN 0.927 nan 8.230 nan 0.000 0.474 123 D N 1.442 121.741 120.400 -0.168 0.000 2.263 123 D HA -0.235 4.405 4.640 0.001 0.000 0.208 123 D C 1.579 177.899 176.300 0.033 0.000 0.971 123 D CA 0.970 54.954 54.000 -0.027 0.000 0.867 123 D CB -0.167 40.665 40.800 0.053 0.000 0.929 123 D HN 0.699 nan 8.370 nan 0.000 0.492 124 W N -0.018 121.318 121.300 0.060 0.000 3.139 124 W HA 0.239 4.899 4.660 0.001 0.000 0.260 124 W C 0.239 176.793 176.519 0.060 0.000 1.312 124 W CA -0.602 56.770 57.345 0.046 0.000 1.606 124 W CB -0.769 28.704 29.460 0.021 0.000 1.118 124 W HN -0.169 nan 8.180 nan 0.000 0.675 125 N N 2.662 121.189 118.700 -0.289 0.000 3.124 125 N HA -0.017 4.724 4.740 0.001 0.000 0.284 125 N C 1.217 176.738 175.510 0.018 0.000 1.209 125 N CA 0.173 53.096 53.050 -0.212 0.000 1.149 125 N CB 0.413 38.610 38.487 -0.484 0.000 1.434 125 N HN -0.026 nan 8.380 nan 0.000 0.529 126 Q N 2.190 122.058 119.800 0.112 0.000 2.096 126 Q HA 0.022 4.363 4.340 0.001 0.000 0.204 126 Q C -1.012 175.028 176.000 0.067 0.000 0.982 126 Q CA 1.820 57.679 55.803 0.094 0.000 0.850 126 Q CB -0.694 28.109 28.738 0.107 0.000 0.901 126 Q HN 0.414 nan 8.270 nan 0.000 0.422 127 P HA -0.169 nan 4.420 nan 0.000 0.215 127 P C 0.670 177.945 177.300 -0.041 0.000 1.157 127 P CA 2.186 65.301 63.100 0.024 0.000 0.874 127 P CB -0.298 31.428 31.700 0.042 0.000 0.790 128 A N -0.915 121.865 122.820 -0.067 0.000 1.898 128 A HA -0.168 4.153 4.320 0.001 0.000 0.216 128 A C 2.224 179.670 177.584 -0.230 0.000 1.181 128 A CA 1.421 53.315 52.037 -0.238 0.000 0.620 128 A CB -1.635 17.300 19.000 -0.108 0.000 0.819 128 A HN 0.096 nan 8.150 nan 0.000 0.442 129 I N 0.084 120.679 120.570 0.041 0.000 2.163 129 I HA -0.283 3.888 4.170 0.001 0.000 0.243 129 I C 1.963 178.131 176.117 0.086 0.000 1.085 129 I CA 1.619 63.009 61.300 0.151 0.000 1.347 129 I CB -0.489 37.584 38.000 0.121 0.000 1.044 129 I HN 0.260 nan 8.210 nan 0.000 0.408 130 D N 0.527 120.953 120.400 0.043 0.000 2.116 130 D HA -0.244 4.397 4.640 0.001 0.000 0.193 130 D C 1.924 178.241 176.300 0.029 0.000 0.998 130 D CA 1.443 55.465 54.000 0.037 0.000 0.836 130 D CB -0.432 40.389 40.800 0.035 0.000 0.951 130 D HN 0.299 nan 8.370 nan 0.000 0.449 131 F N 0.806 120.653 119.950 -0.170 0.000 2.102 131 F HA -0.252 4.275 4.527 0.001 0.000 0.298 131 F C 2.072 177.811 175.800 -0.102 0.000 1.105 131 F CA 1.253 59.125 58.000 -0.213 0.000 1.239 131 F CB -0.586 38.181 39.000 -0.387 0.000 0.991 131 F HN -0.092 nan 8.300 nan 0.000 0.474 132 Y N 0.741 120.964 120.300 -0.128 0.000 2.181 132 Y HA -0.144 4.407 4.550 0.000 0.000 0.288 132 Y C 2.640 178.477 175.900 -0.106 0.000 1.146 132 Y CA 1.313 59.344 58.100 -0.114 0.000 1.164 132 Y CB -1.115 37.496 38.460 0.252 0.000 0.982 132 Y HN -0.023 nan 8.280 nan 0.000 0.515 133 R N 0.161 120.715 120.500 0.089 0.000 2.091 133 R HA -0.153 4.188 4.340 0.001 0.000 0.238 133 R C 2.448 178.728 176.300 -0.032 0.000 1.136 133 R CA 1.570 57.689 56.100 0.031 0.000 0.959 133 R CB -1.218 29.103 30.300 0.035 0.000 0.856 133 R HN 0.508 nan 8.270 nan 0.000 0.437 134 S N 1.277 116.925 115.700 -0.087 0.000 2.399 134 S HA -0.105 4.365 4.470 0.001 0.000 0.231 134 S C 2.004 176.525 174.600 -0.131 0.000 1.022 134 S CA 1.236 59.377 58.200 -0.098 0.000 0.983 134 S CB -0.514 62.635 63.200 -0.084 0.000 0.803 134 S HN 0.532 nan 8.310 nan 0.000 0.480 135 I N -2.610 117.830 120.570 -0.217 0.000 3.793 135 I HA 0.543 4.714 4.170 0.001 0.000 0.315 135 I C 1.429 177.501 176.117 -0.074 0.000 1.275 135 I CA 0.245 61.440 61.300 -0.174 0.000 1.214 135 I CB -0.441 37.385 38.000 -0.291 0.000 1.018 135 I HN 0.406 nan 8.210 nan 0.000 0.439 136 G N 1.384 110.155 108.800 -0.047 0.000 2.159 136 G HA2 -0.175 3.786 3.960 0.001 0.000 0.227 136 G HA3 -0.175 3.786 3.960 0.001 0.000 0.227 136 G C 0.374 175.266 174.900 -0.013 0.000 0.986 136 G CA -0.111 44.976 45.100 -0.023 0.000 0.651 136 G HN 0.888 nan 8.290 nan 0.000 0.523 137 A N -0.026 122.802 122.820 0.013 0.000 2.407 137 A HA 0.754 5.074 4.320 0.001 0.000 0.248 137 A C 0.322 177.866 177.584 -0.066 0.000 1.082 137 A CA 0.234 52.254 52.037 -0.028 0.000 0.785 137 A CB 0.433 19.470 19.000 0.062 0.000 1.020 137 A HN 0.934 nan 8.150 nan 0.000 0.489 138 L N 3.134 124.278 121.223 -0.132 0.000 2.365 138 L HA 0.465 4.805 4.340 0.001 0.000 0.273 138 L C -2.113 174.679 176.870 -0.130 0.000 1.000 138 L CA -1.952 52.832 54.840 -0.092 0.000 0.819 138 L CB 2.154 44.176 42.059 -0.061 0.000 1.284 138 L HN 0.562 nan 8.230 nan 0.000 0.418 139 P HA 0.127 nan 4.420 nan 0.000 0.276 139 P C -1.224 176.059 177.300 -0.029 0.000 1.230 139 P CA -0.486 62.571 63.100 -0.071 0.000 0.776 139 P CB 0.955 32.642 31.700 -0.021 0.000 0.888 140 Q N 2.150 121.938 119.800 -0.020 0.000 3.008 140 Q HA 0.094 4.434 4.340 0.001 0.000 0.307 140 Q C 0.065 176.164 176.000 0.165 0.000 1.273 140 Q CA 0.007 55.866 55.803 0.094 0.000 1.091 140 Q CB -0.009 28.763 28.738 0.056 0.000 1.393 140 Q HN 0.558 nan 8.270 nan 0.000 0.521 141 D N -1.254 119.208 120.400 0.103 0.000 2.349 141 D HA -0.100 4.540 4.640 0.001 0.000 0.224 141 D C 0.843 177.182 176.300 0.065 0.000 1.029 141 D CA 0.368 54.416 54.000 0.079 0.000 0.879 141 D CB 0.291 41.117 40.800 0.044 0.000 0.906 141 D HN 0.305 nan 8.370 nan 0.000 0.528 142 E N -0.700 119.530 120.200 0.051 0.000 2.427 142 E HA -0.007 4.344 4.350 0.001 0.000 0.196 142 E C -0.272 176.205 176.600 -0.204 0.000 1.028 142 E CA 0.211 56.545 56.400 -0.109 0.000 0.864 142 E CB 0.127 29.697 29.700 -0.217 0.000 0.813 142 E HN 0.402 nan 8.360 nan 0.000 0.514 143 W N 0.650 121.965 121.300 0.024 0.000 2.496 143 W HA 0.350 5.010 4.660 0.000 0.000 0.327 143 W C -0.475 176.068 176.519 0.041 0.000 1.086 143 W CA -0.624 56.740 57.345 0.032 0.000 1.222 143 W CB 1.126 30.590 29.460 0.006 0.000 1.304 143 W HN -0.368 nan 8.180 nan 0.000 0.547 144 V N 3.746 123.848 119.914 0.312 0.000 2.448 144 V HA 0.408 4.528 4.120 0.001 0.000 0.295 144 V C 0.149 176.402 176.094 0.266 0.000 1.025 144 V CA -1.446 60.990 62.300 0.227 0.000 0.859 144 V CB 1.280 33.230 31.823 0.212 0.000 0.988 144 V HN 0.476 nan 8.190 nan 0.000 0.431 145 R N 2.922 123.501 120.500 0.132 0.000 2.389 145 R HA 0.367 4.708 4.340 0.001 0.000 0.295 145 R C -1.539 174.782 176.300 0.035 0.000 1.075 145 R CA -0.158 56.008 56.100 0.109 0.000 1.005 145 R CB 0.490 30.812 30.300 0.037 0.000 0.987 145 R HN 0.657 nan 8.270 nan 0.000 0.452 146 Y N 2.418 122.745 120.300 0.045 0.000 2.487 146 Y HA 0.433 4.983 4.550 0.001 0.000 0.337 146 Y C 0.236 176.148 175.900 0.020 0.000 1.076 146 Y CA -0.541 57.581 58.100 0.036 0.000 1.115 146 Y CB 1.668 40.152 38.460 0.040 0.000 1.235 146 Y HN 0.447 nan 8.280 nan 0.000 0.468 147 R N 3.040 123.622 120.500 0.137 0.000 2.604 147 R HA 0.586 4.927 4.340 0.001 0.000 0.281 147 R C -2.318 174.031 176.300 0.081 0.000 1.020 147 R CA -0.593 55.553 56.100 0.076 0.000 0.899 147 R CB 1.184 31.500 30.300 0.026 0.000 1.205 147 R HN 0.778 nan 8.270 nan 0.000 0.450 148 L N 4.812 126.070 121.223 0.058 0.000 2.313 148 L HA 0.464 4.804 4.340 0.001 0.000 0.283 148 L C -0.820 176.065 176.870 0.025 0.000 1.013 148 L CA -0.553 54.313 54.840 0.044 0.000 0.816 148 L CB 1.600 43.681 42.059 0.037 0.000 1.236 148 L HN 0.806 nan 8.230 nan 0.000 0.419 149 D N 1.821 122.235 120.400 0.024 0.000 2.752 149 D HA 0.632 5.273 4.640 0.001 0.000 0.313 149 D C 0.420 176.730 176.300 0.016 0.000 1.225 149 D CA 0.167 54.176 54.000 0.015 0.000 0.976 149 D CB 0.937 41.745 40.800 0.014 0.000 1.443 149 D HN 0.606 nan 8.370 nan 0.000 0.515 150 G N 0.600 109.407 108.800 0.013 0.000 2.634 150 G HA2 -0.435 3.525 3.960 0.001 0.000 0.309 150 G HA3 -0.435 3.525 3.960 0.001 0.000 0.309 150 G C 0.870 175.777 174.900 0.012 0.000 1.265 150 G CA 1.086 46.194 45.100 0.013 0.000 0.998 150 G HN 0.891 nan 8.290 nan 0.000 0.551 151 E N 0.506 120.715 120.200 0.014 0.000 2.106 151 E HA 0.106 4.456 4.350 0.001 0.000 0.192 151 E C 2.938 179.546 176.600 0.014 0.000 0.984 151 E CA 1.729 58.137 56.400 0.013 0.000 0.806 151 E CB -0.455 29.253 29.700 0.013 0.000 0.750 151 E HN 0.871 nan 8.360 nan 0.000 0.458 152 A N 0.986 123.817 122.820 0.018 0.000 1.940 152 A HA -0.174 4.146 4.320 0.001 0.000 0.219 152 A C 2.121 179.716 177.584 0.018 0.000 1.176 152 A CA 1.330 53.380 52.037 0.021 0.000 0.631 152 A CB -0.637 18.380 19.000 0.029 0.000 0.814 152 A HN 0.398 nan 8.150 nan 0.000 0.446 153 L N -0.223 121.009 121.223 0.016 0.000 2.027 153 L HA -0.106 4.235 4.340 0.001 0.000 0.206 153 L C 2.449 179.323 176.870 0.006 0.000 1.074 153 L CA 1.957 56.803 54.840 0.010 0.000 0.745 153 L CB -0.629 41.434 42.059 0.007 0.000 0.898 153 L HN 0.352 nan 8.230 nan 0.000 0.433 154 R N -0.467 120.036 120.500 0.006 0.000 2.083 154 R HA -0.157 4.184 4.340 0.001 0.000 0.237 154 R C 2.241 178.544 176.300 0.004 0.000 1.137 154 R CA 1.582 57.684 56.100 0.004 0.000 0.951 154 R CB -0.381 29.921 30.300 0.004 0.000 0.851 154 R HN 0.275 nan 8.270 nan 0.000 0.434 155 K N 0.275 120.679 120.400 0.007 0.000 2.097 155 K HA -0.159 4.162 4.320 0.001 0.000 0.206 155 K C 1.990 178.594 176.600 0.006 0.000 1.049 155 K CA 1.229 57.520 56.287 0.007 0.000 0.933 155 K CB -0.249 32.257 32.500 0.009 0.000 0.717 155 K HN 0.118 nan 8.250 nan 0.000 0.442 156 M N 0.861 120.465 119.600 0.007 0.000 2.159 156 M HA -0.109 4.372 4.480 0.001 0.000 0.263 156 M C 1.899 178.200 176.300 0.002 0.000 1.063 156 M CA 1.524 56.827 55.300 0.005 0.000 1.110 156 M CB -0.254 32.350 32.600 0.007 0.000 1.374 156 M HN 0.143 nan 8.290 nan 0.000 0.411 157 A N -0.993 121.827 122.820 0.001 0.000 1.970 157 A HA 0.025 4.345 4.320 0.001 0.000 0.216 157 A C 1.158 178.742 177.584 -0.001 0.000 1.170 157 A CA 0.693 52.730 52.037 -0.001 0.000 0.645 157 A CB -0.408 18.590 19.000 -0.003 0.000 0.816 157 A HN 0.547 nan 8.150 nan 0.000 0.447 158 E N 0.000 120.200 120.200 0.000 0.000 2.725 158 E HA 0.000 4.350 4.350 0.001 0.000 0.291 158 E CA 0.000 56.400 56.400 0.001 0.000 0.976 158 E CB 0.000 29.701 29.700 0.001 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440