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 3bgt_1_D DATA FIRST_RESID 2 DATA SEQUENCE KQQEVRQRAF AXPLTSPAFP PGPYRFVNRE YXIITYRTDP AAIEAVLPEP DATA SEQUENCE LQXAEPVVRY EFIRXPDSTG FGDYSESGQV IPVTFRGERG SYTLAXFLDD DATA SEQUENCE QPPLAGGREL WGFPKKAGKP RLEVHQDTLV GSLDFGPVRI ATGTXGYKYE DATA SEQUENCE ALDRSALLAS LAEPNFLLKI IPHVDGSPRI CELVRYHTTD VAIKGAWSAP DATA SEQUENCE GSLELHPHAL APVAALPVLE VLSARHFVCD LTLDLGTVVF DYLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.001 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 0.000 0.000 1.064 3 Q N 0.205 120.006 119.800 0.001 0.000 2.308 3 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 3 Q C 0.846 176.848 176.000 0.003 0.000 0.985 3 Q CA 2.122 57.926 55.803 0.002 0.000 0.881 3 Q CB -0.080 28.659 28.738 0.003 0.000 0.917 3 Q HN 0.491 nan 8.270 nan 0.000 0.443 4 Q N 0.912 120.713 119.800 0.003 0.000 2.062 4 Q HA -0.069 4.271 4.340 -0.000 0.000 0.196 4 Q C 1.838 177.840 176.000 0.003 0.000 0.967 4 Q CA 1.594 57.399 55.803 0.003 0.000 0.832 4 Q CB -0.115 28.624 28.738 0.002 0.000 0.899 4 Q HN 0.634 nan 8.270 nan 0.000 0.442 5 E N 0.083 120.284 120.200 0.002 0.000 2.204 5 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 5 E C 1.625 178.227 176.600 0.003 0.000 0.990 5 E CA 0.786 57.187 56.400 0.001 0.000 0.821 5 E CB 0.214 29.913 29.700 -0.000 0.000 0.750 5 E HN 0.162 nan 8.360 nan 0.000 0.477 6 V N 0.747 120.663 119.914 0.003 0.000 2.295 6 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 6 V C 2.530 178.628 176.094 0.008 0.000 1.049 6 V CA 2.065 64.368 62.300 0.004 0.000 1.024 6 V CB -0.487 31.338 31.823 0.003 0.000 0.648 6 V HN 0.229 nan 8.190 nan 0.000 0.447 7 R N -0.569 119.936 120.500 0.009 0.000 2.115 7 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 7 R C 2.385 178.695 176.300 0.017 0.000 1.111 7 R CA 1.665 57.773 56.100 0.012 0.000 0.976 7 R CB -0.135 30.172 30.300 0.010 0.000 0.870 7 R HN 0.579 nan 8.270 nan 0.000 0.445 8 Q N -0.300 119.508 119.800 0.012 0.000 2.123 8 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 8 Q C 1.988 177.997 176.000 0.015 0.000 0.966 8 Q CA 1.245 57.055 55.803 0.012 0.000 0.845 8 Q CB 0.145 28.885 28.738 0.005 0.000 0.907 8 Q HN 0.156 nan 8.270 nan 0.000 0.439 9 R N -0.313 120.195 120.500 0.014 0.000 2.161 9 R HA 0.170 4.510 4.340 -0.000 0.000 0.213 9 R C -0.040 176.285 176.300 0.041 0.000 1.055 9 R CA 0.528 56.638 56.100 0.017 0.000 0.996 9 R CB 0.014 30.318 30.300 0.008 0.000 0.901 9 R HN 0.171 nan 8.270 nan 0.000 0.456 10 A N 0.553 123.398 122.820 0.042 0.000 2.537 10 A HA 0.028 4.348 4.320 -0.000 0.000 0.260 10 A C 0.084 177.739 177.584 0.119 0.000 1.082 10 A CA 0.221 52.287 52.037 0.050 0.000 0.765 10 A CB -0.160 18.852 19.000 0.021 0.000 1.019 10 A HN 0.574 nan 8.150 nan 0.000 0.507 11 F N 2.499 122.406 119.950 -0.071 0.000 2.102 11 F HA 0.597 5.124 4.527 -0.000 0.000 0.254 11 F C 0.741 176.460 175.800 -0.134 0.000 0.975 11 F CA 0.721 58.671 58.000 -0.083 0.000 1.176 11 F CB 0.041 38.985 39.000 -0.092 0.000 1.358 11 F HN 0.714 nan 8.300 nan 0.000 0.728 15 L N 1.646 122.853 121.223 -0.026 0.000 2.030 15 L HA -0.230 4.110 4.340 -0.000 0.000 0.222 15 L C 1.731 178.596 176.870 -0.009 0.000 1.082 15 L CA 3.151 57.981 54.840 -0.017 0.000 0.785 15 L CB -0.946 41.106 42.059 -0.011 0.000 0.895 15 L HN 0.762 nan 8.230 nan 0.000 0.439 16 T N -4.936 109.613 114.554 -0.008 0.000 3.129 16 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 16 T C 1.001 175.699 174.700 -0.004 0.000 1.117 16 T CA 0.552 62.649 62.100 -0.005 0.000 1.034 16 T CB -0.199 68.666 68.868 -0.004 0.000 0.968 16 T HN 0.307 nan 8.240 nan 0.000 0.526 17 S N 2.049 117.746 115.700 -0.006 0.000 2.606 17 S HA 0.418 4.888 4.470 -0.000 0.000 0.156 17 S C -3.007 171.590 174.600 -0.005 0.000 1.308 17 S CA -1.052 57.148 58.200 -0.001 0.000 1.228 17 S CB 0.078 63.281 63.200 0.004 0.000 1.568 17 S HN 0.119 nan 8.310 nan 0.000 0.397 18 P HA 0.131 nan 4.420 nan 0.000 0.265 18 P C 0.750 178.025 177.300 -0.042 0.000 1.187 18 P CA 0.134 63.195 63.100 -0.066 0.000 0.766 18 P CB 0.563 32.239 31.700 -0.041 0.000 0.820 19 A N 3.245 126.021 122.820 -0.073 0.000 2.015 19 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 19 A C 0.615 178.371 177.584 0.288 0.000 1.163 19 A CA 1.261 53.358 52.037 0.100 0.000 0.646 19 A CB -1.004 18.098 19.000 0.170 0.000 0.806 19 A HN 0.625 nan 8.150 nan 0.000 0.448 20 F N -3.487 116.597 119.950 0.223 0.000 2.613 20 F HA 0.796 5.323 4.527 -0.000 0.000 0.310 20 F C -3.267 172.781 175.800 0.413 0.000 1.085 20 F CA -3.105 55.103 58.000 0.347 0.000 0.945 20 F CB 1.247 40.544 39.000 0.494 0.000 1.298 20 F HN -0.207 nan 8.300 nan 0.000 0.455 21 P HA 0.523 nan 4.420 nan 0.000 0.289 21 P C -3.015 174.464 177.300 0.298 0.000 1.300 21 P CA -2.129 61.108 63.100 0.228 0.000 0.828 21 P CB 1.566 33.295 31.700 0.049 0.000 1.235 22 P HA 0.205 nan 4.420 nan 0.000 0.279 22 P C 0.414 177.397 177.300 -0.528 0.000 1.252 22 P CA 0.050 62.893 63.100 -0.430 0.000 0.811 22 P CB 0.518 31.760 31.700 -0.763 0.000 1.035 23 G N 1.782 110.011 108.800 -0.952 0.000 2.525 23 G HA2 0.382 4.342 3.960 -0.000 0.000 0.276 23 G HA3 0.382 4.342 3.960 -0.000 0.000 0.276 23 G C -2.158 172.423 174.900 -0.532 0.000 1.388 23 G CA -0.740 43.610 45.100 -1.250 0.000 1.050 23 G HN 0.397 nan 8.290 nan 0.000 0.520 24 P HA 0.285 nan 4.420 nan 0.000 0.284 24 P C -1.390 175.715 177.300 -0.325 0.000 1.253 24 P CA -0.363 62.553 63.100 -0.307 0.000 0.800 24 P CB 0.604 32.245 31.700 -0.098 0.000 0.961 25 Y N 1.505 121.877 120.300 0.119 0.000 2.616 25 Y HA 0.339 4.889 4.550 -0.000 0.000 0.350 25 Y C 1.191 177.120 175.900 0.048 0.000 1.119 25 Y CA -0.542 57.603 58.100 0.074 0.000 1.467 25 Y CB 0.049 38.678 38.460 0.281 0.000 1.287 25 Y HN 0.188 nan 8.280 nan 0.000 0.504 26 R N 2.787 123.274 120.500 -0.022 0.000 2.368 26 R HA 0.532 4.872 4.340 -0.000 0.000 0.302 26 R C -1.894 174.293 176.300 -0.188 0.000 1.002 26 R CA -1.169 54.939 56.100 0.014 0.000 0.929 26 R CB 0.219 30.523 30.300 0.007 0.000 1.073 26 R HN 0.405 nan 8.270 nan 0.000 0.464 27 F N 3.742 123.767 119.950 0.125 0.000 2.449 27 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 27 F C -0.471 175.379 175.800 0.082 0.000 1.127 27 F CA -0.856 57.204 58.000 0.100 0.000 0.975 27 F CB 2.027 41.082 39.000 0.092 0.000 1.146 27 F HN 0.093 nan 8.300 nan 0.000 0.444 28 V N 4.006 124.033 119.914 0.187 0.000 2.459 28 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 28 V C 0.030 176.203 176.094 0.132 0.000 1.029 28 V CA -1.125 61.257 62.300 0.138 0.000 0.874 28 V CB 1.414 33.287 31.823 0.084 0.000 0.985 28 V HN 0.869 nan 8.190 nan 0.000 0.438 29 N N 2.275 121.053 118.700 0.130 0.000 2.735 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 29 N C 0.358 175.930 175.510 0.104 0.000 1.083 29 N CA 0.667 53.786 53.050 0.116 0.000 0.703 29 N CB -0.562 37.980 38.487 0.092 0.000 1.005 29 N HN 0.769 nan 8.380 nan 0.000 0.550 30 R N 1.473 122.047 120.500 0.124 0.000 2.458 30 R HA 0.051 4.391 4.340 -0.000 0.000 0.303 30 R C 0.253 176.579 176.300 0.042 0.000 1.013 30 R CA 0.404 56.534 56.100 0.050 0.000 1.026 30 R CB 0.421 30.782 30.300 0.102 0.000 0.948 30 R HN 0.243 nan 8.270 nan 0.000 0.417 31 E N 3.828 123.987 120.200 -0.068 0.000 2.158 31 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 31 E C -1.303 175.192 176.600 -0.174 0.000 0.911 31 E CA -0.644 55.750 56.400 -0.009 0.000 0.767 31 E CB 0.676 30.422 29.700 0.078 0.000 1.120 31 E HN 0.466 nan 8.360 nan 0.000 0.405 35 I N 4.539 125.293 120.570 0.307 0.000 2.312 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 35 I C 0.399 176.684 176.117 0.280 0.000 1.008 35 I CA -0.115 61.359 61.300 0.290 0.000 1.226 35 I CB 1.455 39.656 38.000 0.336 0.000 1.371 35 I HN 0.499 nan 8.210 nan 0.000 0.468 36 T N 7.773 122.445 114.554 0.196 0.000 2.767 36 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 36 T C -0.530 174.276 174.700 0.176 0.000 0.963 36 T CA -0.221 61.950 62.100 0.118 0.000 1.019 36 T CB 0.610 69.516 68.868 0.064 0.000 0.923 36 T HN 0.438 nan 8.240 nan 0.000 0.468 37 Y N 0.697 121.043 120.300 0.078 0.000 2.477 37 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 37 Y C -0.291 175.638 175.900 0.049 0.000 0.981 37 Y CA -1.713 56.421 58.100 0.056 0.000 1.033 37 Y CB 1.166 39.655 38.460 0.049 0.000 1.245 37 Y HN 0.518 nan 8.280 nan 0.000 0.455 38 R N 2.374 122.989 120.500 0.192 0.000 2.389 38 R HA 0.467 4.807 4.340 -0.000 0.000 0.295 38 R C -0.642 175.792 176.300 0.223 0.000 1.075 38 R CA 0.184 56.358 56.100 0.123 0.000 1.005 38 R CB 0.903 31.257 30.300 0.091 0.000 0.987 38 R HN 1.025 nan 8.270 nan 0.000 0.452 39 T N 1.140 115.781 114.554 0.146 0.000 2.883 39 T HA 0.122 4.472 4.350 -0.000 0.000 0.284 39 T C -1.219 173.540 174.700 0.098 0.000 1.041 39 T CA -0.743 61.467 62.100 0.182 0.000 1.007 39 T CB 1.274 70.261 68.868 0.198 0.000 1.220 39 T HN 0.690 nan 8.240 nan 0.000 0.552 40 D N 1.089 121.541 120.400 0.088 0.000 2.343 40 D HA 0.283 4.923 4.640 -0.000 0.000 0.255 40 D C -1.626 174.702 176.300 0.047 0.000 1.187 40 D CA -1.968 52.066 54.000 0.057 0.000 0.875 40 D CB 1.508 42.337 40.800 0.049 0.000 1.136 40 D HN 0.120 nan 8.370 nan 0.000 0.469 41 P HA -0.111 nan 4.420 nan 0.000 0.216 41 P C 0.956 178.270 177.300 0.023 0.000 1.150 41 P CA 1.489 64.604 63.100 0.025 0.000 0.837 41 P CB 0.100 31.810 31.700 0.018 0.000 0.786 42 A N -0.084 122.750 122.820 0.024 0.000 2.019 42 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 42 A C 2.282 179.882 177.584 0.028 0.000 1.164 42 A CA 1.907 53.957 52.037 0.021 0.000 0.644 42 A CB -1.451 17.560 19.000 0.019 0.000 0.805 42 A HN 0.215 nan 8.150 nan 0.000 0.449 43 A N -0.243 122.600 122.820 0.038 0.000 1.929 43 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 43 A C 2.078 179.693 177.584 0.051 0.000 1.176 43 A CA 1.301 53.367 52.037 0.048 0.000 0.628 43 A CB -0.451 18.586 19.000 0.063 0.000 0.816 43 A HN 0.477 nan 8.150 nan 0.000 0.444 44 I N 0.328 120.926 120.570 0.047 0.000 2.286 44 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 44 I C 2.597 178.734 176.117 0.033 0.000 1.104 44 I CA 1.681 63.009 61.300 0.046 0.000 1.397 44 I CB -0.374 37.647 38.000 0.035 0.000 1.072 44 I HN 0.609 nan 8.210 nan 0.000 0.417 45 E N 1.686 121.897 120.200 0.019 0.000 2.204 45 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 45 E C 2.150 178.754 176.600 0.006 0.000 0.989 45 E CA 1.071 57.473 56.400 0.004 0.000 0.824 45 E CB -0.308 29.391 29.700 -0.001 0.000 0.756 45 E HN 0.432 nan 8.360 nan 0.000 0.477 46 A N 1.857 124.688 122.820 0.018 0.000 1.972 46 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 46 A C 2.457 180.057 177.584 0.027 0.000 1.169 46 A CA 1.785 53.834 52.037 0.021 0.000 0.635 46 A CB -0.592 18.424 19.000 0.026 0.000 0.810 46 A HN 0.350 nan 8.150 nan 0.000 0.446 47 V N -3.908 116.032 119.914 0.043 0.000 3.644 47 V HA 0.375 4.495 4.120 -0.000 0.000 0.267 47 V C 0.605 176.741 176.094 0.070 0.000 1.277 47 V CA -0.247 62.095 62.300 0.070 0.000 1.096 47 V CB -0.477 31.408 31.823 0.103 0.000 0.828 47 V HN 0.191 nan 8.190 nan 0.000 0.446 48 L N 4.321 125.547 121.223 0.005 0.000 2.278 48 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 48 L C -2.167 174.618 176.870 -0.143 0.000 1.072 48 L CA -2.044 52.726 54.840 -0.117 0.000 0.819 48 L CB 0.780 42.771 42.059 -0.113 0.000 1.176 48 L HN 0.178 nan 8.230 nan 0.000 0.435 49 P HA 0.171 nan 4.420 nan 0.000 0.282 49 P C -0.843 176.392 177.300 -0.107 0.000 1.262 49 P CA -0.468 62.564 63.100 -0.113 0.000 0.773 49 P CB 0.693 32.331 31.700 -0.104 0.000 0.879 50 E N 4.788 124.961 120.200 -0.045 0.000 2.398 50 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 50 E C -1.403 175.144 176.600 -0.089 0.000 1.046 50 E CA -1.485 54.866 56.400 -0.081 0.000 0.908 50 E CB 0.218 29.883 29.700 -0.058 0.000 0.963 50 E HN 0.423 nan 8.360 nan 0.000 0.431 51 P HA 0.026 nan 4.420 nan 0.000 0.253 51 P C -0.238 176.974 177.300 -0.148 0.000 1.281 51 P CA 0.122 63.054 63.100 -0.280 0.000 0.792 51 P CB 0.148 31.600 31.700 -0.415 0.000 1.193 52 L N 1.231 122.317 121.223 -0.229 0.000 2.456 52 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 52 L C 1.169 177.942 176.870 -0.163 0.000 1.189 52 L CA 0.910 55.609 54.840 -0.234 0.000 0.846 52 L CB -0.150 41.681 42.059 -0.380 0.000 1.111 52 L HN 0.099 nan 8.230 nan 0.000 0.475 56 E N 0.701 120.903 120.200 0.002 0.000 2.459 56 E HA 0.140 4.490 4.350 -0.000 0.000 0.264 56 E C -2.227 174.372 176.600 -0.002 0.000 1.055 56 E CA -0.463 55.937 56.400 0.001 0.000 0.957 56 E CB -0.118 29.583 29.700 0.001 0.000 0.952 56 E HN 0.279 nan 8.360 nan 0.000 0.448 57 P HA 0.100 nan 4.420 nan 0.000 0.214 57 P C -0.326 176.966 177.300 -0.014 0.000 1.826 57 P CA -0.231 62.870 63.100 0.002 0.000 0.977 57 P CB 0.001 31.709 31.700 0.014 0.000 1.930 58 V N -1.267 118.620 119.914 -0.044 0.000 3.046 58 V HA 0.736 4.856 4.120 -0.000 0.000 0.316 58 V C -0.661 175.308 176.094 -0.208 0.000 1.104 58 V CA -1.153 61.079 62.300 -0.112 0.000 1.006 58 V CB 2.534 34.311 31.823 -0.077 0.000 1.058 58 V HN -0.126 nan 8.190 nan 0.000 0.440 59 V N 2.562 122.191 119.914 -0.474 0.000 2.540 59 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 59 V C -0.084 175.761 176.094 -0.416 0.000 1.035 59 V CA -0.728 61.258 62.300 -0.522 0.000 0.873 59 V CB 1.829 33.174 31.823 -0.796 0.000 0.992 59 V HN 0.960 nan 8.190 nan 0.000 0.428 60 R N 3.370 123.770 120.500 -0.166 0.000 2.204 60 R HA 0.371 4.711 4.340 -0.000 0.000 0.341 60 R C -1.209 175.086 176.300 -0.007 0.000 1.035 60 R CA -0.429 55.645 56.100 -0.044 0.000 0.887 60 R CB 0.713 31.006 30.300 -0.011 0.000 1.114 60 R HN 0.690 nan 8.270 nan 0.000 0.473 61 Y N 3.503 123.821 120.300 0.030 0.000 2.350 61 Y HA 0.065 4.615 4.550 -0.000 0.000 0.340 61 Y C 0.186 176.058 175.900 -0.046 0.000 1.006 61 Y CA -0.449 57.672 58.100 0.034 0.000 1.166 61 Y CB 0.802 39.374 38.460 0.187 0.000 1.168 61 Y HN 0.528 nan 8.280 nan 0.000 0.502 62 E N 5.391 125.210 120.200 -0.636 0.000 2.183 62 E HA 0.444 4.794 4.350 -0.000 0.000 0.271 62 E C -1.958 174.265 176.600 -0.627 0.000 0.919 62 E CA -0.753 55.399 56.400 -0.413 0.000 0.781 62 E CB 1.505 31.104 29.700 -0.168 0.000 1.140 62 E HN 0.471 nan 8.360 nan 0.000 0.402 63 F N 2.801 122.730 119.950 -0.035 0.000 2.499 63 F HA 0.478 5.005 4.527 -0.000 0.000 0.333 63 F C -0.411 175.284 175.800 -0.176 0.000 1.138 63 F CA -0.768 57.200 58.000 -0.053 0.000 0.945 63 F CB 1.406 40.421 39.000 0.025 0.000 1.181 63 F HN 0.356 nan 8.300 nan 0.000 0.435 64 I N 3.835 124.325 120.570 -0.133 0.000 2.498 64 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 64 I C -0.101 175.846 176.117 -0.284 0.000 1.032 64 I CA -0.944 60.125 61.300 -0.387 0.000 1.073 64 I CB 1.636 39.207 38.000 -0.715 0.000 1.251 64 I HN 0.465 nan 8.210 nan 0.000 0.426 68 D N 0.667 121.097 120.400 0.050 0.000 2.375 68 D HA 0.536 5.176 4.640 -0.000 0.000 0.241 68 D C -1.349 174.948 176.300 -0.004 0.000 1.361 68 D CA -0.192 53.832 54.000 0.040 0.000 0.995 68 D CB 0.903 41.727 40.800 0.040 0.000 1.312 68 D HN -0.117 nan 8.370 nan 0.000 0.576 69 S N 1.850 117.528 115.700 -0.037 0.000 2.775 69 S HA 0.327 4.797 4.470 -0.000 0.000 0.277 69 S C -0.256 174.247 174.600 -0.162 0.000 1.156 69 S CA -0.882 57.168 58.200 -0.249 0.000 1.081 69 S CB 1.254 64.464 63.200 0.016 0.000 1.054 69 S HN 0.485 nan 8.310 nan 0.000 0.482 70 T N 0.262 114.656 114.554 -0.267 0.000 2.908 70 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 70 T C 1.517 176.060 174.700 -0.262 0.000 1.019 70 T CA 0.476 62.461 62.100 -0.193 0.000 1.152 70 T CB 0.423 69.184 68.868 -0.179 0.000 0.966 70 T HN 1.456 nan 8.240 nan 0.000 0.540 71 G N 2.051 110.747 108.800 -0.173 0.000 2.212 71 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 71 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 71 G C 0.380 175.241 174.900 -0.063 0.000 0.978 71 G CA 0.498 45.484 45.100 -0.189 0.000 0.632 71 G HN 0.665 nan 8.290 nan 0.000 0.537 72 F N -0.019 119.996 119.950 0.107 0.000 2.619 72 F HA 0.506 5.033 4.527 -0.000 0.000 0.281 72 F C 1.932 177.787 175.800 0.091 0.000 1.065 72 F CA 1.112 59.162 58.000 0.083 0.000 1.304 72 F CB -0.017 39.043 39.000 0.100 0.000 1.059 72 F HN 1.042 nan 8.300 nan 0.000 0.648 73 G N 0.171 109.157 108.800 0.311 0.000 2.501 73 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.213 73 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.213 73 G C -1.499 173.574 174.900 0.288 0.000 1.158 73 G CA -0.179 45.060 45.100 0.233 0.000 1.079 73 G HN 0.212 nan 8.290 nan 0.000 0.586 74 D N 0.357 120.921 120.400 0.273 0.000 2.620 74 D HA 0.642 5.282 4.640 -0.000 0.000 0.252 74 D C -0.527 175.938 176.300 0.274 0.000 1.207 74 D CA -0.279 53.849 54.000 0.212 0.000 0.884 74 D CB 0.858 41.727 40.800 0.115 0.000 1.262 74 D HN 0.982 nan 8.370 nan 0.000 0.552 75 Y N -0.092 120.237 120.300 0.049 0.000 2.725 75 Y HA 0.736 5.286 4.550 -0.000 0.000 0.333 75 Y C -1.372 174.528 175.900 0.000 0.000 1.242 75 Y CA -0.968 57.143 58.100 0.018 0.000 1.059 75 Y CB 0.839 39.300 38.460 0.001 0.000 1.306 75 Y HN 0.109 nan 8.280 nan 0.000 0.454 76 S N 0.186 115.940 115.700 0.090 0.000 2.634 76 S HA 0.673 5.143 4.470 -0.000 0.000 0.296 76 S C -1.628 173.008 174.600 0.059 0.000 1.104 76 S CA -0.923 57.262 58.200 -0.025 0.000 0.920 76 S CB 2.251 65.460 63.200 0.014 0.000 1.111 76 S HN 0.706 nan 8.310 nan 0.000 0.493 77 E N 0.023 120.206 120.200 -0.027 0.000 2.372 77 E HA 0.589 4.939 4.350 -0.000 0.000 0.279 77 E C -1.736 174.828 176.600 -0.060 0.000 0.946 77 E CA -0.335 56.046 56.400 -0.031 0.000 0.769 77 E CB 1.925 31.550 29.700 -0.125 0.000 1.230 77 E HN 0.493 nan 8.360 nan 0.000 0.442 78 S N 1.719 117.396 115.700 -0.038 0.000 2.564 78 S HA 0.976 5.446 4.470 -0.000 0.000 0.274 78 S C -0.743 173.747 174.600 -0.183 0.000 1.124 78 S CA 0.329 58.420 58.200 -0.181 0.000 0.869 78 S CB 1.754 64.905 63.200 -0.081 0.000 1.105 78 S HN 0.861 nan 8.310 nan 0.000 0.472 79 G N 1.625 110.087 108.800 -0.563 0.000 2.325 79 G HA2 0.377 4.337 3.960 -0.000 0.000 0.295 79 G HA3 0.377 4.337 3.960 -0.000 0.000 0.295 79 G C -2.254 172.225 174.900 -0.701 0.000 1.274 79 G CA -0.651 44.189 45.100 -0.434 0.000 0.857 79 G HN 0.713 nan 8.290 nan 0.000 0.499 80 Q N -0.472 119.140 119.800 -0.314 0.000 2.325 80 Q HA 0.634 4.974 4.340 -0.000 0.000 0.270 80 Q C -1.095 174.824 176.000 -0.135 0.000 1.020 80 Q CA -0.664 55.035 55.803 -0.174 0.000 0.785 80 Q CB 2.726 31.487 28.738 0.039 0.000 1.259 80 Q HN 0.405 nan 8.270 nan 0.000 0.452 81 V N 4.396 124.244 119.914 -0.111 0.000 2.604 81 V HA 0.602 4.722 4.120 -0.000 0.000 0.305 81 V C -0.370 175.703 176.094 -0.035 0.000 1.043 81 V CA -0.778 61.479 62.300 -0.071 0.000 0.888 81 V CB 1.868 33.661 31.823 -0.049 0.000 0.995 81 V HN 0.691 nan 8.190 nan 0.000 0.429 82 I N 2.402 122.984 120.570 0.021 0.000 2.646 82 I HA 0.757 4.927 4.170 -0.000 0.000 0.299 82 I C -2.703 173.458 176.117 0.074 0.000 1.036 82 I CA -2.701 58.623 61.300 0.040 0.000 1.074 82 I CB 2.606 40.650 38.000 0.072 0.000 1.258 82 I HN 0.375 nan 8.210 nan 0.000 0.430 83 P HA 0.170 nan 4.420 nan 0.000 0.271 83 P C -0.789 176.551 177.300 0.067 0.000 1.216 83 P CA -0.009 63.122 63.100 0.051 0.000 0.771 83 P CB 1.929 33.642 31.700 0.022 0.000 0.864 84 V N 2.785 122.755 119.914 0.092 0.000 3.159 84 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 84 V C -0.627 175.510 176.094 0.073 0.000 1.190 84 V CA -0.448 61.894 62.300 0.070 0.000 1.037 84 V CB 2.786 34.664 31.823 0.092 0.000 1.060 84 V HN 0.801 nan 8.190 nan 0.000 0.437 85 T N 0.925 115.484 114.554 0.008 0.000 2.886 85 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 85 T C -1.187 173.476 174.700 -0.060 0.000 1.012 85 T CA -0.395 61.709 62.100 0.008 0.000 0.982 85 T CB 1.508 70.370 68.868 -0.011 0.000 1.018 85 T HN 0.692 nan 8.240 nan 0.000 0.451 86 F N 3.076 122.844 119.950 -0.302 0.000 2.507 86 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 86 F C 0.631 176.308 175.800 -0.205 0.000 1.136 86 F CA -0.924 56.826 58.000 -0.417 0.000 0.930 86 F CB 1.277 39.740 39.000 -0.896 0.000 1.166 86 F HN 0.859 nan 8.300 nan 0.000 0.436 87 R N 4.264 124.289 120.500 -0.792 0.000 3.422 87 R HA -0.203 4.137 4.340 -0.000 0.000 0.267 87 R C 1.053 177.192 176.300 -0.267 0.000 1.074 87 R CA 0.828 56.582 56.100 -0.577 0.000 0.718 87 R CB -1.903 27.981 30.300 -0.693 0.000 1.157 87 R HN 1.414 nan 8.270 nan 0.000 0.440 88 G N -0.139 108.554 108.800 -0.178 0.000 2.270 88 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.268 88 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.268 88 G C 0.060 174.939 174.900 -0.035 0.000 0.982 88 G CA 0.757 45.803 45.100 -0.089 0.000 0.628 88 G HN 0.626 nan 8.290 nan 0.000 0.544 89 E N 0.576 120.768 120.200 -0.013 0.000 2.290 89 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 89 E C 0.766 177.449 176.600 0.139 0.000 1.035 89 E CA -0.771 55.677 56.400 0.080 0.000 0.873 89 E CB 0.299 30.090 29.700 0.150 0.000 1.029 89 E HN 0.443 nan 8.360 nan 0.000 0.419 90 R N 3.159 123.727 120.500 0.113 0.000 2.389 90 R HA 0.429 4.769 4.340 -0.000 0.000 0.295 90 R C -0.276 176.126 176.300 0.170 0.000 1.075 90 R CA 0.302 56.471 56.100 0.115 0.000 1.005 90 R CB 0.790 31.124 30.300 0.057 0.000 0.987 90 R HN 0.587 nan 8.270 nan 0.000 0.452 91 G N 1.075 110.012 108.800 0.227 0.000 2.706 91 G HA2 0.317 4.277 3.960 -0.000 0.000 0.307 91 G HA3 0.317 4.277 3.960 -0.000 0.000 0.307 91 G C -1.452 173.555 174.900 0.178 0.000 1.307 91 G CA -0.457 44.760 45.100 0.196 0.000 0.790 91 G HN 0.679 nan 8.290 nan 0.000 0.503 92 S N -1.411 114.356 115.700 0.111 0.000 2.549 92 S HA 0.710 5.180 4.470 -0.000 0.000 0.297 92 S C -1.355 173.400 174.600 0.259 0.000 1.115 92 S CA -0.628 57.641 58.200 0.115 0.000 1.059 92 S CB 1.837 65.036 63.200 -0.001 0.000 1.046 92 S HN 1.091 nan 8.310 nan 0.000 0.506 93 Y N 1.624 121.976 120.300 0.087 0.000 2.331 93 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 93 Y C -0.493 175.440 175.900 0.055 0.000 0.960 93 Y CA -0.637 57.517 58.100 0.091 0.000 1.130 93 Y CB 1.634 40.135 38.460 0.068 0.000 1.164 93 Y HN 0.805 nan 8.280 nan 0.000 0.458 94 T N 8.201 122.501 114.554 -0.423 0.000 2.729 94 T HA 0.131 4.481 4.350 -0.000 0.000 0.296 94 T C 0.928 175.216 174.700 -0.688 0.000 0.928 94 T CA -0.258 61.613 62.100 -0.382 0.000 1.045 94 T CB 0.836 69.637 68.868 -0.112 0.000 0.902 94 T HN 0.754 nan 8.240 nan 0.000 0.500 95 L N 3.451 124.406 121.223 -0.448 0.000 2.168 95 L HA 0.533 4.873 4.340 -0.000 0.000 0.203 95 L C 0.861 177.606 176.870 -0.207 0.000 1.078 95 L CA 1.114 55.764 54.840 -0.317 0.000 0.780 95 L CB -0.216 41.783 42.059 -0.100 0.000 0.939 95 L HN 0.793 nan 8.230 nan 0.000 0.451 99 L N 0.049 121.324 121.223 0.088 0.000 2.327 99 L HA 0.752 5.092 4.340 -0.000 0.000 0.258 99 L C -0.050 176.831 176.870 0.019 0.000 1.024 99 L CA -1.040 53.831 54.840 0.052 0.000 0.825 99 L CB 1.051 43.102 42.059 -0.012 0.000 1.386 99 L HN 0.473 nan 8.230 nan 0.000 0.417 100 D N -1.982 118.443 120.400 0.041 0.000 2.525 100 D HA 0.311 4.951 4.640 -0.000 0.000 0.229 100 D C -0.648 175.638 176.300 -0.023 0.000 1.202 100 D CA 0.103 54.110 54.000 0.010 0.000 0.828 100 D CB 0.075 40.900 40.800 0.042 0.000 1.008 100 D HN 0.577 nan 8.370 nan 0.000 0.493 101 D N -0.193 120.137 120.400 -0.117 0.000 2.977 101 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 101 D C 0.574 176.722 176.300 -0.253 0.000 1.267 101 D CA -0.438 53.457 54.000 -0.175 0.000 0.884 101 D CB 2.162 42.821 40.800 -0.235 0.000 1.667 101 D HN -0.178 nan 8.370 nan 0.000 0.536 102 Q N 3.826 123.535 119.800 -0.152 0.000 2.033 102 Q HA 0.186 4.526 4.340 -0.000 0.000 0.196 102 Q C -1.333 174.579 176.000 -0.146 0.000 0.970 102 Q CA 1.665 57.394 55.803 -0.124 0.000 0.828 102 Q CB -0.851 27.860 28.738 -0.044 0.000 0.895 102 Q HN 0.362 nan 8.270 nan 0.000 0.440 103 P HA -0.167 nan 4.420 nan 0.000 0.217 103 P C -1.615 175.459 177.300 -0.378 0.000 1.162 103 P CA 2.660 65.776 63.100 0.026 0.000 0.901 103 P CB -1.083 30.765 31.700 0.246 0.000 0.793 104 P HA -0.083 nan 4.420 nan 0.000 0.225 104 P C 1.787 178.583 177.300 -0.840 0.000 1.156 104 P CA 1.010 63.181 63.100 -1.547 0.000 0.787 104 P CB -0.264 30.423 31.700 -1.688 0.000 0.802 105 L N -0.044 120.844 121.223 -0.559 0.000 1.961 105 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 105 L C 2.593 179.298 176.870 -0.274 0.000 1.072 105 L CA 2.018 56.648 54.840 -0.349 0.000 0.749 105 L CB -0.986 40.931 42.059 -0.236 0.000 0.889 105 L HN -0.072 nan 8.230 nan 0.000 0.432 106 A N -0.187 122.509 122.820 -0.207 0.000 1.865 106 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 106 A C 2.272 179.624 177.584 -0.386 0.000 1.191 106 A CA 1.950 53.912 52.037 -0.126 0.000 0.623 106 A CB -1.645 17.407 19.000 0.087 0.000 0.826 106 A HN 0.587 nan 8.150 nan 0.000 0.444 107 G N -0.754 107.532 108.800 -0.857 0.000 2.446 107 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 107 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 107 G C 1.600 176.227 174.900 -0.455 0.000 1.168 107 G CA 1.421 45.591 45.100 -1.550 0.000 0.771 107 G HN 0.808 nan 8.290 nan 0.000 0.551 108 G N 0.569 109.223 108.800 -0.244 0.000 2.476 108 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 108 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 108 G C 1.984 177.010 174.900 0.210 0.000 1.164 108 G CA 1.049 46.207 45.100 0.097 0.000 0.768 108 G HN 0.480 nan 8.290 nan 0.000 0.560 109 R N 0.168 120.669 120.500 0.002 0.000 2.062 109 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 109 R C 2.539 178.846 176.300 0.012 0.000 1.128 109 R CA 1.414 57.522 56.100 0.013 0.000 0.960 109 R CB -0.270 30.013 30.300 -0.029 0.000 0.855 109 R HN 0.412 nan 8.270 nan 0.000 0.432 110 E N 0.162 120.340 120.200 -0.036 0.000 2.299 110 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 110 E C 1.494 178.085 176.600 -0.015 0.000 0.998 110 E CA 0.380 56.783 56.400 0.005 0.000 0.851 110 E CB 0.228 29.989 29.700 0.101 0.000 0.795 110 E HN 0.076 nan 8.360 nan 0.000 0.492 111 L N -0.648 120.529 121.223 -0.077 0.000 2.296 111 L HA 0.095 4.435 4.340 -0.000 0.000 0.193 111 L C 1.545 178.305 176.870 -0.184 0.000 1.123 111 L CA 1.240 55.962 54.840 -0.197 0.000 0.805 111 L CB -0.294 41.493 42.059 -0.454 0.000 1.004 111 L HN 0.182 nan 8.230 nan 0.000 0.478 112 W N -0.036 121.207 121.300 -0.096 0.000 2.640 112 W HA 0.298 4.958 4.660 -0.000 0.000 0.268 112 W C 1.147 177.512 176.519 -0.257 0.000 1.263 112 W CA 0.805 58.014 57.345 -0.226 0.000 1.344 112 W CB -0.479 28.650 29.460 -0.551 0.000 1.093 112 W HN 0.467 nan 8.180 nan 0.000 0.603 113 G N 0.839 109.675 108.800 0.059 0.000 2.204 113 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 113 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 113 G C -0.399 174.465 174.900 -0.061 0.000 1.062 113 G CA -0.654 44.447 45.100 0.001 0.000 0.798 113 G HN -0.000 nan 8.290 nan 0.000 0.496 114 F N 0.849 120.786 119.950 -0.020 0.000 2.529 114 F HA 0.379 4.906 4.527 -0.000 0.000 0.365 114 F C -0.735 174.981 175.800 -0.141 0.000 1.102 114 F CA -1.404 56.518 58.000 -0.129 0.000 1.271 114 F CB 0.881 39.740 39.000 -0.235 0.000 1.120 114 F HN -0.001 nan 8.300 nan 0.000 0.579 115 P HA 0.094 nan 4.420 nan 0.000 0.219 115 P C -0.909 176.287 177.300 -0.175 0.000 1.832 115 P CA -0.149 62.900 63.100 -0.085 0.000 1.014 115 P CB -0.045 31.577 31.700 -0.131 0.000 1.939 116 K N 1.777 122.087 120.400 -0.150 0.000 2.118 116 K HA 0.459 4.779 4.320 -0.000 0.000 0.267 116 K C 0.316 176.798 176.600 -0.195 0.000 0.991 116 K CA -0.515 55.640 56.287 -0.221 0.000 0.916 116 K CB 1.667 34.049 32.500 -0.196 0.000 1.041 116 K HN 0.158 nan 8.250 nan 0.000 0.455 117 K N 0.339 120.607 120.400 -0.220 0.000 2.509 117 K HA 0.481 4.801 4.320 -0.000 0.000 0.266 117 K C -1.261 175.387 176.600 0.080 0.000 0.987 117 K CA -0.938 55.334 56.287 -0.024 0.000 0.868 117 K CB 2.053 34.611 32.500 0.096 0.000 1.421 117 K HN 0.650 nan 8.250 nan 0.000 0.444 118 A N 0.483 123.356 122.820 0.089 0.000 2.371 118 A HA 0.740 5.060 4.320 -0.000 0.000 0.257 118 A C 0.091 177.675 177.584 0.000 0.000 1.089 118 A CA 0.572 52.605 52.037 -0.007 0.000 0.794 118 A CB 0.417 19.349 19.000 -0.114 0.000 1.029 118 A HN 0.756 nan 8.150 nan 0.000 0.488 119 G N 0.613 109.406 108.800 -0.012 0.000 2.488 119 G HA2 0.531 4.491 3.960 -0.000 0.000 0.301 119 G HA3 0.531 4.491 3.960 -0.000 0.000 0.301 119 G C -1.664 173.225 174.900 -0.018 0.000 1.339 119 G CA -0.754 44.313 45.100 -0.056 0.000 0.803 119 G HN 0.464 nan 8.290 nan 0.000 0.482 120 K N 1.738 122.132 120.400 -0.010 0.000 2.540 120 K HA 0.387 4.707 4.320 -0.000 0.000 0.218 120 K C -2.766 173.872 176.600 0.063 0.000 1.017 120 K CA -1.482 54.816 56.287 0.017 0.000 1.029 120 K CB 1.944 34.440 32.500 -0.007 0.000 1.348 120 K HN 0.224 nan 8.250 nan 0.000 0.508 121 P HA 0.363 nan 4.420 nan 0.000 0.282 121 P C -0.605 176.765 177.300 0.116 0.000 1.249 121 P CA -0.533 62.660 63.100 0.155 0.000 0.806 121 P CB 1.078 32.875 31.700 0.162 0.000 0.984 122 R N 1.346 121.919 120.500 0.121 0.000 2.740 122 R HA 0.763 5.103 4.340 -0.000 0.000 0.273 122 R C -1.483 174.825 176.300 0.013 0.000 0.998 122 R CA -0.989 55.143 56.100 0.054 0.000 0.900 122 R CB 1.834 32.153 30.300 0.032 0.000 1.223 122 R HN 0.319 nan 8.270 nan 0.000 0.466 123 L N 1.220 122.438 121.223 -0.010 0.000 2.528 123 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 123 L C -1.474 175.369 176.870 -0.046 0.000 0.961 123 L CA 0.066 54.874 54.840 -0.054 0.000 0.866 123 L CB 1.842 43.886 42.059 -0.025 0.000 1.248 123 L HN 0.786 nan 8.230 nan 0.000 0.404 124 E N 3.055 123.226 120.200 -0.049 0.000 2.375 124 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 124 E C -1.677 174.866 176.600 -0.094 0.000 0.972 124 E CA -0.813 55.534 56.400 -0.088 0.000 0.782 124 E CB 2.361 31.982 29.700 -0.132 0.000 1.229 124 E HN 0.386 nan 8.360 nan 0.000 0.439 125 V N 3.111 122.923 119.914 -0.169 0.000 2.488 125 V HA 0.211 4.331 4.120 -0.000 0.000 0.277 125 V C -0.649 175.253 176.094 -0.321 0.000 1.046 125 V CA -0.149 62.047 62.300 -0.174 0.000 0.986 125 V CB 0.686 32.365 31.823 -0.240 0.000 0.989 125 V HN 0.596 nan 8.190 nan 0.000 0.475 126 H N 4.368 123.370 119.070 -0.114 0.000 2.697 126 H HA 0.515 5.071 4.556 -0.000 0.000 0.270 126 H C 0.360 175.626 175.328 -0.103 0.000 1.188 126 H CA -0.321 55.669 56.048 -0.097 0.000 1.322 126 H CB 0.874 30.589 29.762 -0.078 0.000 1.405 126 H HN 0.812 nan 8.280 nan 0.000 0.502 127 Q N 0.561 120.316 119.800 -0.075 0.000 1.881 127 Q HA -0.306 4.034 4.340 -0.000 0.000 0.372 127 Q C 1.218 177.144 176.000 -0.124 0.000 0.737 127 Q CA 2.122 57.873 55.803 -0.086 0.000 0.914 127 Q CB -0.928 27.792 28.738 -0.030 0.000 2.970 127 Q HN 0.797 nan 8.270 nan 0.000 0.753 128 D N -0.363 120.004 120.400 -0.055 0.000 2.349 128 D HA 0.095 4.735 4.640 -0.000 0.000 0.215 128 D C -0.126 176.188 176.300 0.024 0.000 1.016 128 D CA 0.943 54.929 54.000 -0.022 0.000 0.870 128 D CB 0.044 40.862 40.800 0.030 0.000 0.917 128 D HN 0.268 nan 8.370 nan 0.000 0.524 129 T N 1.095 115.655 114.554 0.010 0.000 2.807 129 T HA 0.390 4.740 4.350 -0.000 0.000 0.279 129 T C -0.523 174.191 174.700 0.025 0.000 0.993 129 T CA -0.788 61.326 62.100 0.023 0.000 0.970 129 T CB 2.071 70.940 68.868 0.003 0.000 0.950 129 T HN -0.029 nan 8.240 nan 0.000 0.441 130 L N 4.866 126.101 121.223 0.020 0.000 2.313 130 L HA 0.534 4.874 4.340 -0.000 0.000 0.282 130 L C -0.877 175.946 176.870 -0.079 0.000 1.092 130 L CA 0.068 54.887 54.840 -0.036 0.000 0.831 130 L CB 0.345 42.328 42.059 -0.127 0.000 1.159 130 L HN 0.450 nan 8.230 nan 0.000 0.442 131 V N 5.066 124.941 119.914 -0.066 0.000 2.444 131 V HA 0.733 4.853 4.120 -0.000 0.000 0.294 131 V C 0.438 176.375 176.094 -0.261 0.000 1.022 131 V CA -0.404 61.814 62.300 -0.138 0.000 0.850 131 V CB 1.384 33.160 31.823 -0.079 0.000 0.992 131 V HN 0.896 nan 8.190 nan 0.000 0.426 132 G N 2.809 111.280 108.800 -0.548 0.000 2.415 132 G HA2 0.726 4.686 3.960 -0.000 0.000 0.327 132 G HA3 0.726 4.686 3.960 -0.000 0.000 0.327 132 G C -0.490 173.863 174.900 -0.911 0.000 1.182 132 G CA -0.359 44.136 45.100 -1.007 0.000 0.924 132 G HN 0.904 nan 8.290 nan 0.000 0.470 133 S N 0.441 115.916 115.700 -0.376 0.000 2.546 133 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 133 S C -1.424 173.344 174.600 0.280 0.000 1.121 133 S CA -0.850 57.345 58.200 -0.008 0.000 0.887 133 S CB 2.105 65.281 63.200 -0.040 0.000 1.094 133 S HN 0.872 nan 8.310 nan 0.000 0.474 134 L N 1.825 123.231 121.223 0.306 0.000 2.381 134 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 134 L C -1.642 175.274 176.870 0.076 0.000 0.988 134 L CA -0.147 54.809 54.840 0.194 0.000 0.824 134 L CB 1.571 43.743 42.059 0.188 0.000 1.263 134 L HN 0.812 nan 8.230 nan 0.000 0.410 135 D N 4.306 124.731 120.400 0.041 0.000 2.248 135 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 135 D C -1.340 174.965 176.300 0.008 0.000 1.027 135 D CA 0.053 54.065 54.000 0.020 0.000 0.853 135 D CB 2.251 43.054 40.800 0.006 0.000 1.243 135 D HN 0.369 nan 8.370 nan 0.000 0.462 136 F N 1.590 121.443 119.950 -0.161 0.000 2.366 136 F HA 0.392 4.919 4.527 -0.000 0.000 0.366 136 F C 1.036 176.772 175.800 -0.106 0.000 1.096 136 F CA 0.152 58.021 58.000 -0.220 0.000 1.060 136 F CB 0.602 39.304 39.000 -0.496 0.000 1.282 136 F HN 0.645 nan 8.300 nan 0.000 0.450 137 G N 6.522 115.204 108.800 -0.197 0.000 2.611 137 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 137 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 137 G C -1.571 173.331 174.900 0.003 0.000 1.233 137 G CA 0.060 45.117 45.100 -0.072 0.000 0.993 137 G HN 0.502 nan 8.290 nan 0.000 0.553 138 P HA 0.242 nan 4.420 nan 0.000 0.237 138 P C 0.358 177.682 177.300 0.040 0.000 1.178 138 P CA 0.881 64.001 63.100 0.033 0.000 0.766 138 P CB 0.032 31.752 31.700 0.033 0.000 0.876 139 V N 1.171 121.138 119.914 0.090 0.000 2.435 139 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 139 V C 0.511 176.633 176.094 0.047 0.000 1.030 139 V CA -1.049 61.301 62.300 0.083 0.000 0.881 139 V CB 1.593 33.543 31.823 0.213 0.000 0.983 139 V HN -0.117 nan 8.190 nan 0.000 0.445 140 R N 4.189 124.669 120.500 -0.033 0.000 2.267 140 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 140 R C 0.527 176.831 176.300 0.007 0.000 1.067 140 R CA 0.056 56.132 56.100 -0.040 0.000 0.936 140 R CB 0.231 30.461 30.300 -0.118 0.000 1.006 140 R HN 0.806 nan 8.270 nan 0.000 0.452 141 I N 0.548 121.162 120.570 0.073 0.000 4.187 141 I HA 0.524 4.694 4.170 -0.000 0.000 0.326 141 I C 0.103 176.280 176.117 0.100 0.000 1.302 141 I CA -0.287 61.076 61.300 0.104 0.000 1.196 141 I CB 0.745 38.721 38.000 -0.040 0.000 1.095 141 I HN 0.434 nan 8.210 nan 0.000 0.411 142 A N 0.860 123.749 122.820 0.115 0.000 2.437 142 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 142 A C -0.646 177.043 177.584 0.175 0.000 1.038 142 A CA -0.290 51.791 52.037 0.073 0.000 0.708 142 A CB 1.193 20.176 19.000 -0.027 0.000 1.251 142 A HN 0.132 nan 8.150 nan 0.000 0.409 143 T N 1.335 115.941 114.554 0.087 0.000 2.841 143 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 143 T C 0.061 174.744 174.700 -0.028 0.000 0.991 143 T CA -0.130 61.976 62.100 0.010 0.000 0.966 143 T CB 1.775 70.644 68.868 0.002 0.000 0.962 143 T HN 1.301 nan 8.240 nan 0.000 0.438 144 G N 1.523 110.228 108.800 -0.158 0.000 2.571 144 G HA2 0.742 4.702 3.960 -0.000 0.000 0.304 144 G HA3 0.742 4.702 3.960 -0.000 0.000 0.304 144 G C -0.459 174.332 174.900 -0.182 0.000 1.314 144 G CA -0.700 44.342 45.100 -0.096 0.000 0.975 144 G HN 0.842 nan 8.290 nan 0.000 0.485 148 Y N 1.749 122.061 120.300 0.021 0.000 2.454 148 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 148 Y C 0.996 176.954 175.900 0.097 0.000 0.970 148 Y CA -0.329 57.797 58.100 0.043 0.000 1.204 148 Y CB 0.436 38.902 38.460 0.011 0.000 1.122 148 Y HN 0.655 nan 8.280 nan 0.000 0.514 149 K N 4.620 124.815 120.400 -0.342 0.000 3.451 149 K HA -0.327 3.993 4.320 -0.000 0.000 0.273 149 K C 0.192 176.837 176.600 0.075 0.000 0.944 149 K CA 0.947 56.963 56.287 -0.451 0.000 0.734 149 K CB -1.456 30.250 32.500 -1.324 0.000 1.437 149 K HN 0.865 nan 8.250 nan 0.000 0.454 150 Y N 0.385 120.698 120.300 0.021 0.000 2.133 150 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 150 Y C 1.018 176.986 175.900 0.114 0.000 1.134 150 Y CA 0.640 58.781 58.100 0.069 0.000 1.133 150 Y CB 0.409 38.915 38.460 0.077 0.000 0.987 150 Y HN 0.304 nan 8.280 nan 0.000 0.502 151 E N -0.166 120.235 120.200 0.334 0.000 2.234 151 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 151 E C -1.061 175.705 176.600 0.277 0.000 0.877 151 E CA -0.821 55.727 56.400 0.247 0.000 0.758 151 E CB 1.982 31.792 29.700 0.183 0.000 1.170 151 E HN 0.125 nan 8.360 nan 0.000 0.415 152 A N 2.800 125.739 122.820 0.199 0.000 2.407 152 A HA 0.343 4.663 4.320 -0.000 0.000 0.248 152 A C -0.597 176.957 177.584 -0.050 0.000 1.082 152 A CA -0.264 51.791 52.037 0.030 0.000 0.785 152 A CB 0.240 19.235 19.000 -0.009 0.000 1.020 152 A HN 0.383 nan 8.150 nan 0.000 0.489 153 L N 1.210 122.330 121.223 -0.171 0.000 2.331 153 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 153 L C -0.016 176.761 176.870 -0.156 0.000 1.022 153 L CA -0.259 54.502 54.840 -0.131 0.000 0.812 153 L CB 1.539 43.509 42.059 -0.147 0.000 1.257 153 L HN 0.796 nan 8.230 nan 0.000 0.435 154 D N 0.933 121.264 120.400 -0.114 0.000 2.308 154 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 154 D C 0.949 177.157 176.300 -0.154 0.000 1.127 154 D CA -0.099 53.827 54.000 -0.123 0.000 0.876 154 D CB 1.061 41.809 40.800 -0.087 0.000 1.176 154 D HN 0.313 nan 8.370 nan 0.000 0.446 155 R N 2.090 122.490 120.500 -0.167 0.000 2.100 155 R HA -0.047 4.293 4.340 -0.000 0.000 0.220 155 R C 1.969 178.172 176.300 -0.162 0.000 1.091 155 R CA 0.332 56.314 56.100 -0.196 0.000 0.986 155 R CB -0.726 29.463 30.300 -0.185 0.000 0.888 155 R HN 0.378 nan 8.270 nan 0.000 0.444 156 S N 1.150 116.777 115.700 -0.122 0.000 2.370 156 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 156 S C 2.077 176.616 174.600 -0.101 0.000 1.033 156 S CA 1.266 59.407 58.200 -0.098 0.000 1.011 156 S CB -0.100 63.056 63.200 -0.073 0.000 0.852 156 S HN 0.439 nan 8.310 nan 0.000 0.457 157 A N 1.888 124.645 122.820 -0.104 0.000 1.858 157 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 157 A C 2.215 179.718 177.584 -0.134 0.000 1.190 157 A CA 1.505 53.481 52.037 -0.101 0.000 0.617 157 A CB -1.131 17.818 19.000 -0.085 0.000 0.827 157 A HN 0.584 nan 8.150 nan 0.000 0.443 158 L N -0.386 120.726 121.223 -0.186 0.000 1.991 158 L HA -0.268 4.072 4.340 -0.000 0.000 0.221 158 L C 2.390 179.103 176.870 -0.261 0.000 1.079 158 L CA 2.194 56.869 54.840 -0.275 0.000 0.778 158 L CB -0.456 41.360 42.059 -0.405 0.000 0.893 158 L HN 0.454 nan 8.230 nan 0.000 0.437 159 L N -0.162 120.930 121.223 -0.219 0.000 2.456 159 L HA -0.237 4.103 4.340 -0.000 0.000 0.225 159 L C 2.644 179.444 176.870 -0.116 0.000 1.142 159 L CA 0.886 55.630 54.840 -0.161 0.000 0.796 159 L CB -0.696 41.292 42.059 -0.119 0.000 0.920 159 L HN 0.397 nan 8.230 nan 0.000 0.446 160 A N -0.356 122.396 122.820 -0.112 0.000 1.969 160 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 160 A C 2.526 180.062 177.584 -0.079 0.000 1.169 160 A CA 1.847 53.836 52.037 -0.080 0.000 0.635 160 A CB -0.486 18.472 19.000 -0.070 0.000 0.810 160 A HN 0.522 nan 8.150 nan 0.000 0.445 161 S N -0.415 115.218 115.700 -0.112 0.000 2.425 161 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 161 S C 1.681 176.216 174.600 -0.108 0.000 1.024 161 S CA 0.885 59.023 58.200 -0.105 0.000 0.951 161 S CB -0.503 62.626 63.200 -0.118 0.000 0.796 161 S HN 0.424 nan 8.310 nan 0.000 0.498 162 L N 0.748 121.896 121.223 -0.125 0.000 2.395 162 L HA 0.260 4.600 4.340 -0.000 0.000 0.218 162 L C 2.687 179.538 176.870 -0.033 0.000 1.130 162 L CA 0.833 55.616 54.840 -0.095 0.000 0.826 162 L CB -0.484 41.504 42.059 -0.119 0.000 0.941 162 L HN 0.491 nan 8.230 nan 0.000 0.451 163 A N -0.803 122.006 122.820 -0.018 0.000 2.169 163 A HA 0.063 4.383 4.320 -0.000 0.000 0.210 163 A C 0.920 178.567 177.584 0.105 0.000 1.168 163 A CA -0.165 51.905 52.037 0.055 0.000 0.813 163 A CB -0.016 18.995 19.000 0.019 0.000 0.861 163 A HN 0.278 nan 8.150 nan 0.000 0.481 164 E N 1.448 121.645 120.200 -0.004 0.000 2.436 164 E HA 0.109 4.459 4.350 -0.000 0.000 0.262 164 E C -2.292 174.149 176.600 -0.265 0.000 1.063 164 E CA -1.461 54.907 56.400 -0.053 0.000 0.944 164 E CB 0.255 29.908 29.700 -0.078 0.000 0.950 164 E HN 0.300 nan 8.360 nan 0.000 0.444 165 P HA 0.032 nan 4.420 nan 0.000 0.275 165 P C -1.225 175.527 177.300 -0.914 0.000 1.228 165 P CA -0.003 62.515 63.100 -0.970 0.000 0.786 165 P CB 0.545 31.782 31.700 -0.771 0.000 0.927 166 N N 1.529 119.555 118.700 -1.123 0.000 2.372 166 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 166 N C -0.939 174.104 175.510 -0.778 0.000 1.024 166 N CA -0.422 52.087 53.050 -0.902 0.000 0.873 166 N CB 0.743 38.480 38.487 -1.249 0.000 1.206 166 N HN 0.288 nan 8.380 nan 0.000 0.486 167 F N 1.629 121.525 119.950 -0.089 0.000 2.469 167 F HA 0.561 5.088 4.527 -0.000 0.000 0.332 167 F C -0.185 175.706 175.800 0.152 0.000 1.103 167 F CA -0.757 57.263 58.000 0.035 0.000 0.979 167 F CB 1.104 40.127 39.000 0.039 0.000 1.137 167 F HN 0.070 nan 8.300 nan 0.000 0.463 168 L N 4.068 125.483 121.223 0.319 0.000 2.436 168 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 168 L C -1.230 175.782 176.870 0.236 0.000 0.974 168 L CA -1.097 53.867 54.840 0.206 0.000 0.826 168 L CB 2.220 44.277 42.059 -0.004 0.000 1.291 168 L HN 0.402 nan 8.230 nan 0.000 0.406 169 L N 3.985 125.376 121.223 0.280 0.000 2.312 169 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 169 L C 0.143 177.066 176.870 0.089 0.000 1.091 169 L CA 0.086 55.041 54.840 0.190 0.000 0.846 169 L CB 0.320 42.492 42.059 0.187 0.000 1.219 169 L HN 0.477 nan 8.230 nan 0.000 0.439 170 K N 5.993 126.440 120.400 0.079 0.000 2.349 170 K HA 0.441 4.761 4.320 -0.000 0.000 0.288 170 K C -1.128 175.487 176.600 0.025 0.000 1.058 170 K CA -0.149 56.165 56.287 0.044 0.000 0.953 170 K CB 0.309 32.837 32.500 0.048 0.000 0.997 170 K HN 0.726 nan 8.250 nan 0.000 0.477 171 I N 6.439 127.014 120.570 0.008 0.000 2.468 171 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 171 I C -0.720 175.401 176.117 0.007 0.000 1.039 171 I CA -0.796 60.502 61.300 -0.004 0.000 1.074 171 I CB 1.552 39.538 38.000 -0.022 0.000 1.228 171 I HN 0.421 nan 8.210 nan 0.000 0.436 172 I N 7.826 128.404 120.570 0.015 0.000 2.418 172 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 172 I C -2.299 173.839 176.117 0.035 0.000 1.008 172 I CA -2.153 59.160 61.300 0.023 0.000 1.104 172 I CB 2.036 40.052 38.000 0.027 0.000 1.264 172 I HN 0.212 nan 8.210 nan 0.000 0.438 173 P HA 0.087 nan 4.420 nan 0.000 0.272 173 P C -0.473 176.882 177.300 0.092 0.000 1.223 173 P CA 0.063 63.194 63.100 0.052 0.000 0.784 173 P CB 0.826 32.543 31.700 0.029 0.000 0.923 174 H N 0.852 119.921 119.070 -0.001 0.000 2.603 174 H HA 0.097 4.653 4.556 -0.000 0.000 0.370 174 H C 1.413 176.741 175.328 0.000 0.000 1.225 174 H CA -0.165 55.882 56.048 -0.000 0.000 1.410 174 H CB 0.671 30.433 29.762 -0.000 0.000 1.495 174 H HN 0.140 nan 8.280 nan 0.000 0.602 175 V N 0.035 119.608 119.914 -0.568 0.000 2.453 175 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 175 V C 1.434 177.422 176.094 -0.176 0.000 1.068 175 V CA 2.125 64.216 62.300 -0.348 0.000 1.070 175 V CB -0.661 30.922 31.823 -0.399 0.000 0.664 175 V HN 0.886 nan 8.190 nan 0.000 0.461 176 D N 0.198 120.527 120.400 -0.117 0.000 2.340 176 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 176 D C 1.684 178.005 176.300 0.034 0.000 1.039 176 D CA 0.797 54.802 54.000 0.009 0.000 0.866 176 D CB 0.240 41.093 40.800 0.089 0.000 0.913 176 D HN 0.842 nan 8.370 nan 0.000 0.523 177 G N 0.315 109.135 108.800 0.033 0.000 2.268 177 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 177 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 177 G C 0.479 175.409 174.900 0.051 0.000 1.010 177 G CA 0.442 45.563 45.100 0.035 0.000 0.618 177 G HN 0.882 nan 8.290 nan 0.000 0.516 178 S N 1.355 117.100 115.700 0.074 0.000 2.585 178 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 178 S C -2.300 172.340 174.600 0.067 0.000 1.339 178 S CA -0.880 57.355 58.200 0.058 0.000 1.028 178 S CB 1.600 64.829 63.200 0.049 0.000 0.906 178 S HN 0.208 nan 8.310 nan 0.000 0.528 179 P HA 0.241 nan 4.420 nan 0.000 0.263 179 P C 0.191 177.503 177.300 0.019 0.000 1.195 179 P CA -0.172 62.943 63.100 0.025 0.000 0.762 179 P CB 0.520 32.221 31.700 0.000 0.000 0.799 180 R N 4.196 124.722 120.500 0.043 0.000 2.175 180 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 180 R C 0.303 176.608 176.300 0.009 0.000 1.018 180 R CA 1.017 57.128 56.100 0.019 0.000 1.029 180 R CB 0.069 30.434 30.300 0.109 0.000 0.959 180 R HN 0.407 nan 8.270 nan 0.000 0.480 181 I N -0.313 120.269 120.570 0.021 0.000 2.466 181 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 181 I C -1.184 174.945 176.117 0.020 0.000 1.026 181 I CA -0.950 60.362 61.300 0.020 0.000 1.078 181 I CB 2.281 40.295 38.000 0.023 0.000 1.249 181 I HN 0.028 nan 8.210 nan 0.000 0.429 182 C N 7.045 126.366 119.300 0.035 0.000 3.233 182 C HA 0.411 4.871 4.460 -0.000 0.000 0.299 182 C C -0.733 174.362 174.990 0.175 0.000 1.060 182 C CA -0.129 58.910 59.018 0.036 0.000 1.382 182 C CB -0.503 27.223 27.740 -0.023 0.000 1.828 182 C HN 0.906 nan 8.230 nan 0.000 0.530 183 E N 4.290 124.602 120.200 0.186 0.000 2.340 183 E HA 0.577 4.927 4.350 -0.000 0.000 0.273 183 E C -1.425 175.340 176.600 0.275 0.000 0.891 183 E CA -0.924 55.636 56.400 0.267 0.000 0.757 183 E CB 1.461 31.233 29.700 0.121 0.000 1.231 183 E HN 0.518 nan 8.360 nan 0.000 0.439 184 L N 1.738 123.152 121.223 0.319 0.000 2.331 184 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 184 L C -0.375 176.598 176.870 0.170 0.000 1.106 184 L CA -0.794 54.168 54.840 0.204 0.000 0.824 184 L CB 1.082 43.159 42.059 0.029 0.000 1.142 184 L HN 0.353 nan 8.230 nan 0.000 0.443 185 V N 3.845 123.874 119.914 0.191 0.000 2.628 185 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 185 V C -0.088 176.133 176.094 0.211 0.000 1.045 185 V CA -0.760 61.650 62.300 0.182 0.000 0.905 185 V CB 2.051 33.960 31.823 0.143 0.000 0.997 185 V HN 0.735 nan 8.190 nan 0.000 0.436 186 R N 3.677 124.279 120.500 0.170 0.000 2.393 186 R HA 0.585 4.925 4.340 -0.000 0.000 0.315 186 R C -1.707 174.634 176.300 0.068 0.000 0.952 186 R CA -0.434 55.658 56.100 -0.014 0.000 0.842 186 R CB 1.480 31.802 30.300 0.037 0.000 1.163 186 R HN 0.814 nan 8.270 nan 0.000 0.450 187 Y N 1.087 121.297 120.300 -0.150 0.000 2.576 187 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 187 Y C -1.306 174.492 175.900 -0.170 0.000 1.018 187 Y CA -1.046 57.054 58.100 -0.000 0.000 1.050 187 Y CB 1.621 40.151 38.460 0.116 0.000 1.280 187 Y HN 0.469 nan 8.280 nan 0.000 0.474 188 H N 0.924 120.047 119.070 0.088 0.000 2.747 188 H HA 0.395 4.951 4.556 -0.000 0.000 0.371 188 H C -0.903 174.542 175.328 0.196 0.000 1.161 188 H CA -0.638 55.403 56.048 -0.011 0.000 1.167 188 H CB 2.469 32.236 29.762 0.009 0.000 1.732 188 H HN 0.844 nan 8.280 nan 0.000 0.544 189 T N 0.137 114.828 114.554 0.229 0.000 2.733 189 T HA 0.363 4.713 4.350 -0.000 0.000 0.294 189 T C 0.572 175.387 174.700 0.191 0.000 0.956 189 T CA -0.877 61.365 62.100 0.237 0.000 0.987 189 T CB 0.660 69.630 68.868 0.171 0.000 0.920 189 T HN 0.647 nan 8.240 nan 0.000 0.470 190 T N -0.649 114.024 114.554 0.199 0.000 2.927 190 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 190 T C -0.093 174.685 174.700 0.131 0.000 1.040 190 T CA -0.645 61.539 62.100 0.141 0.000 1.010 190 T CB 1.158 70.103 68.868 0.128 0.000 1.177 190 T HN 0.542 nan 8.240 nan 0.000 0.546 191 D N -0.699 119.757 120.400 0.093 0.000 3.041 191 D HA -0.125 4.515 4.640 -0.000 0.000 0.220 191 D C -0.218 176.133 176.300 0.085 0.000 1.157 191 D CA 0.413 54.464 54.000 0.085 0.000 0.876 191 D CB -1.257 39.606 40.800 0.104 0.000 1.107 191 D HN 0.525 nan 8.370 nan 0.000 0.422 192 V N 0.692 120.650 119.914 0.073 0.000 2.425 192 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 192 V C 1.017 177.134 176.094 0.039 0.000 1.017 192 V CA 0.504 62.843 62.300 0.064 0.000 1.062 192 V CB 1.029 32.874 31.823 0.036 0.000 0.997 192 V HN 0.327 nan 8.190 nan 0.000 0.476 193 A N 7.590 130.443 122.820 0.056 0.000 2.271 193 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 193 A C -0.406 177.202 177.584 0.039 0.000 1.245 193 A CA -0.602 51.457 52.037 0.037 0.000 0.857 193 A CB 0.450 19.478 19.000 0.046 0.000 1.175 193 A HN 0.625 nan 8.150 nan 0.000 0.512 194 I N 3.179 123.747 120.570 -0.004 0.000 2.342 194 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 194 I C 0.843 176.947 176.117 -0.021 0.000 1.010 194 I CA 0.060 61.349 61.300 -0.019 0.000 1.308 194 I CB 1.342 39.274 38.000 -0.113 0.000 1.400 194 I HN 0.823 nan 8.210 nan 0.000 0.488 195 K N 4.129 124.538 120.400 0.015 0.000 2.284 195 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 195 K C 0.828 177.396 176.600 -0.053 0.000 1.048 195 K CA 0.232 56.530 56.287 0.019 0.000 0.987 195 K CB 0.692 33.243 32.500 0.084 0.000 0.800 195 K HN 0.799 nan 8.250 nan 0.000 0.486 196 G N 0.233 108.923 108.800 -0.184 0.000 2.556 196 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 196 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 196 G C -2.012 172.314 174.900 -0.957 0.000 1.516 196 G CA -0.391 44.303 45.100 -0.677 0.000 0.824 196 G HN 0.145 nan 8.290 nan 0.000 0.535 197 A N 0.670 122.609 122.820 -1.469 0.000 2.547 197 A HA 0.911 5.231 4.320 -0.000 0.000 0.297 197 A C -1.642 175.363 177.584 -0.964 0.000 1.056 197 A CA -0.653 50.896 52.037 -0.814 0.000 0.688 197 A CB 1.403 20.141 19.000 -0.436 0.000 1.282 197 A HN 0.928 nan 8.150 nan 0.000 0.400 198 W N 0.474 121.777 121.300 0.006 0.000 3.137 198 W HA 0.609 5.269 4.660 -0.000 0.000 0.324 198 W C 0.035 176.595 176.519 0.069 0.000 1.253 198 W CA -0.149 57.203 57.345 0.012 0.000 1.183 198 W CB 2.192 31.629 29.460 -0.038 0.000 1.424 198 W HN 1.117 nan 8.180 nan 0.000 0.566 199 S N 0.795 116.680 115.700 0.308 0.000 2.677 199 S HA 0.985 5.455 4.470 -0.000 0.000 0.304 199 S C -0.682 174.026 174.600 0.181 0.000 1.108 199 S CA -0.399 57.930 58.200 0.214 0.000 0.944 199 S CB 2.695 65.982 63.200 0.145 0.000 1.127 199 S HN 1.177 nan 8.310 nan 0.000 0.511 200 A N 0.419 123.281 122.820 0.071 0.000 2.549 200 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 200 A C -3.370 174.137 177.584 -0.129 0.000 1.034 200 A CA -1.185 50.769 52.037 -0.138 0.000 0.655 200 A CB -0.283 18.524 19.000 -0.323 0.000 1.299 200 A HN 0.655 nan 8.150 nan 0.000 0.427 201 P HA 0.466 nan 4.420 nan 0.000 0.269 201 P C 0.245 177.498 177.300 -0.078 0.000 1.215 201 P CA 0.450 63.492 63.100 -0.096 0.000 0.780 201 P CB 0.866 32.511 31.700 -0.092 0.000 0.898 202 G N -0.306 108.484 108.800 -0.017 0.000 2.642 202 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 202 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 202 G C -1.309 173.597 174.900 0.009 0.000 1.341 202 G CA -0.547 44.557 45.100 0.006 0.000 0.916 202 G HN 0.606 nan 8.290 nan 0.000 0.474 203 S N -1.176 114.529 115.700 0.008 0.000 2.618 203 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 203 S C -1.659 172.940 174.600 -0.002 0.000 1.138 203 S CA -0.803 57.394 58.200 -0.007 0.000 0.844 203 S CB 2.172 65.354 63.200 -0.030 0.000 1.127 203 S HN 1.354 nan 8.310 nan 0.000 0.474 204 L N 0.798 121.994 121.223 -0.046 0.000 2.543 204 L HA 0.651 4.991 4.340 -0.000 0.000 0.265 204 L C -1.165 175.599 176.870 -0.176 0.000 0.945 204 L CA -0.047 54.740 54.840 -0.088 0.000 0.869 204 L CB 1.936 43.938 42.059 -0.094 0.000 1.294 204 L HN 1.038 nan 8.230 nan 0.000 0.405 205 E N 4.359 124.447 120.200 -0.187 0.000 2.266 205 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 205 E C -1.783 174.595 176.600 -0.371 0.000 0.879 205 E CA -0.678 55.556 56.400 -0.278 0.000 0.762 205 E CB 1.679 31.245 29.700 -0.224 0.000 1.199 205 E HN 0.667 nan 8.360 nan 0.000 0.422 206 L N 3.742 124.672 121.223 -0.490 0.000 2.362 206 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 206 L C -0.496 176.038 176.870 -0.560 0.000 1.002 206 L CA -0.942 53.636 54.840 -0.436 0.000 0.818 206 L CB 1.828 43.687 42.059 -0.333 0.000 1.298 206 L HN 0.527 nan 8.230 nan 0.000 0.420 207 H N 1.371 120.391 119.070 -0.083 0.000 2.622 207 H HA 0.407 4.963 4.556 -0.000 0.000 0.363 207 H C -2.425 172.885 175.328 -0.030 0.000 1.151 207 H CA -1.867 54.151 56.048 -0.050 0.000 1.184 207 H CB 2.231 31.973 29.762 -0.033 0.000 1.643 207 H HN 0.302 nan 8.280 nan 0.000 0.531 208 P HA 0.090 nan 4.420 nan 0.000 0.271 208 P C -0.319 177.025 177.300 0.072 0.000 1.218 208 P CA 0.391 63.520 63.100 0.047 0.000 0.780 208 P CB 1.276 32.986 31.700 0.015 0.000 0.901 209 H N 0.681 119.713 119.070 -0.063 0.000 3.029 209 H HA 0.341 4.897 4.556 -0.000 0.000 0.358 209 H C 0.401 175.660 175.328 -0.116 0.000 1.129 209 H CA -0.322 55.661 56.048 -0.108 0.000 1.230 209 H CB 2.363 31.999 29.762 -0.210 0.000 1.827 209 H HN 0.373 nan 8.280 nan 0.000 0.530 210 A N 3.692 126.411 122.820 -0.168 0.000 1.972 210 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 210 A C 1.326 178.949 177.584 0.065 0.000 1.169 210 A CA 1.373 53.383 52.037 -0.045 0.000 0.635 210 A CB 0.011 18.951 19.000 -0.100 0.000 0.810 210 A HN 0.369 nan 8.150 nan 0.000 0.446 211 L N -2.340 119.017 121.223 0.223 0.000 2.766 211 L HA 0.452 4.792 4.340 -0.000 0.000 0.242 211 L C 0.849 177.551 176.870 -0.279 0.000 1.136 211 L CA 0.739 55.588 54.840 0.015 0.000 0.933 211 L CB 0.351 42.463 42.059 0.089 0.000 1.241 211 L HN 0.322 nan 8.230 nan 0.000 0.522 212 A N 0.465 123.101 122.820 -0.308 0.000 3.266 212 A HA 0.614 4.934 4.320 -0.000 0.000 0.310 212 A C -2.338 175.211 177.584 -0.060 0.000 1.066 212 A CA -0.522 51.327 52.037 -0.314 0.000 0.839 212 A CB 0.148 18.503 19.000 -1.075 0.000 1.192 212 A HN -0.041 nan 8.150 nan 0.000 0.496 213 P HA 0.135 nan 4.420 nan 0.000 0.220 213 P C 1.269 178.625 177.300 0.094 0.000 1.793 213 P CA 0.091 63.227 63.100 0.060 0.000 0.917 213 P CB -0.237 31.495 31.700 0.054 0.000 1.755 214 V N -1.648 118.333 119.914 0.113 0.000 2.469 214 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 214 V C 2.172 178.330 176.094 0.107 0.000 1.064 214 V CA 1.983 64.384 62.300 0.168 0.000 1.066 214 V CB -1.944 30.017 31.823 0.230 0.000 0.667 214 V HN 0.209 nan 8.190 nan 0.000 0.461 215 A N 0.360 123.202 122.820 0.038 0.000 2.168 215 A HA 0.372 4.692 4.320 -0.000 0.000 0.215 215 A C 2.361 179.957 177.584 0.021 0.000 1.152 215 A CA 1.312 53.345 52.037 -0.007 0.000 0.716 215 A CB -0.771 18.207 19.000 -0.036 0.000 0.794 215 A HN 0.976 nan 8.150 nan 0.000 0.465 216 A N -0.919 121.930 122.820 0.049 0.000 2.131 216 A HA 0.119 4.439 4.320 -0.000 0.000 0.220 216 A C 0.760 178.390 177.584 0.078 0.000 1.158 216 A CA 0.772 52.841 52.037 0.054 0.000 0.665 216 A CB -0.330 18.705 19.000 0.058 0.000 0.795 216 A HN 0.371 nan 8.150 nan 0.000 0.460 217 L N 1.719 123.012 121.223 0.117 0.000 2.360 217 L HA 0.316 4.656 4.340 -0.000 0.000 0.265 217 L C -2.346 174.647 176.870 0.206 0.000 1.066 217 L CA -1.888 53.057 54.840 0.175 0.000 0.929 217 L CB 1.368 43.558 42.059 0.218 0.000 1.306 217 L HN 0.025 nan 8.230 nan 0.000 0.434 218 P HA 0.038 nan 4.420 nan 0.000 0.271 218 P C -0.340 176.964 177.300 0.006 0.000 1.216 218 P CA -0.157 62.955 63.100 0.020 0.000 0.776 218 P CB 1.048 32.755 31.700 0.011 0.000 0.881 219 V N 5.279 125.036 119.914 -0.261 0.000 2.352 219 V HA 0.022 4.141 4.120 -0.000 0.000 0.253 219 V C 1.823 177.845 176.094 -0.120 0.000 1.083 219 V CA 0.306 62.358 62.300 -0.414 0.000 0.993 219 V CB -0.492 30.939 31.823 -0.653 0.000 1.111 219 V HN 0.489 nan 8.190 nan 0.000 0.490 220 L N 3.389 124.627 121.223 0.026 0.000 2.145 220 L HA 0.239 4.579 4.340 -0.000 0.000 0.201 220 L C 0.972 177.857 176.870 0.026 0.000 1.075 220 L CA 0.815 55.672 54.840 0.028 0.000 0.773 220 L CB 0.147 42.241 42.059 0.058 0.000 0.936 220 L HN 0.818 nan 8.230 nan 0.000 0.451 221 E N -0.782 119.458 120.200 0.067 0.000 2.335 221 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 221 E C -1.349 175.315 176.600 0.106 0.000 0.918 221 E CA -0.711 55.725 56.400 0.059 0.000 0.765 221 E CB 2.074 31.805 29.700 0.052 0.000 1.218 221 E HN -0.255 nan 8.360 nan 0.000 0.425 222 V N 4.522 124.485 119.914 0.081 0.000 2.614 222 V HA 0.082 4.202 4.120 -0.000 0.000 0.291 222 V C 0.774 176.928 176.094 0.100 0.000 1.049 222 V CA 0.148 62.519 62.300 0.118 0.000 1.038 222 V CB 0.934 32.805 31.823 0.080 0.000 0.980 222 V HN 0.782 nan 8.190 nan 0.000 0.481 223 L N 3.216 124.507 121.223 0.113 0.000 2.624 223 L HA 0.298 4.638 4.340 -0.000 0.000 0.222 223 L C 0.694 177.609 176.870 0.076 0.000 1.046 223 L CA 0.462 55.351 54.840 0.083 0.000 0.872 223 L CB 0.748 42.852 42.059 0.075 0.000 1.190 223 L HN 0.797 nan 8.230 nan 0.000 0.487 224 S N -0.775 114.979 115.700 0.091 0.000 2.588 224 S HA 0.831 5.301 4.470 -0.000 0.000 0.269 224 S C -1.156 173.510 174.600 0.111 0.000 1.157 224 S CA -0.345 57.907 58.200 0.088 0.000 0.824 224 S CB 2.441 65.687 63.200 0.076 0.000 1.126 224 S HN 0.068 nan 8.310 nan 0.000 0.464 225 A N 1.295 124.181 122.820 0.110 0.000 2.422 225 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 225 A C -0.704 176.977 177.584 0.162 0.000 1.041 225 A CA -0.908 51.211 52.037 0.137 0.000 0.708 225 A CB 1.396 20.459 19.000 0.104 0.000 1.257 225 A HN 0.850 nan 8.150 nan 0.000 0.414 226 R N 0.866 121.497 120.500 0.219 0.000 2.725 226 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 226 R C -1.285 175.257 176.300 0.403 0.000 0.987 226 R CA -0.700 55.573 56.100 0.288 0.000 0.901 226 R CB 2.318 32.779 30.300 0.268 0.000 1.207 226 R HN 0.900 nan 8.270 nan 0.000 0.463 227 H N 3.465 122.737 119.070 0.336 0.000 2.744 227 H HA 0.471 5.027 4.556 -0.000 0.000 0.339 227 H C -1.543 174.095 175.328 0.517 0.000 1.004 227 H CA -0.813 55.437 56.048 0.337 0.000 1.257 227 H CB 1.009 30.925 29.762 0.256 0.000 1.552 227 H HN 0.545 nan 8.280 nan 0.000 0.522 228 F N 2.739 122.872 119.950 0.304 0.000 2.631 228 F HA 0.619 5.146 4.527 -0.000 0.000 0.308 228 F C -2.205 173.716 175.800 0.202 0.000 1.097 228 F CA -0.987 57.075 58.000 0.103 0.000 0.952 228 F CB 0.842 39.809 39.000 -0.054 0.000 1.307 228 F HN 0.117 nan 8.300 nan 0.000 0.450 229 V N 1.886 121.975 119.914 0.291 0.000 2.555 229 V HA 0.756 4.876 4.120 -0.000 0.000 0.302 229 V C -0.230 176.022 176.094 0.263 0.000 1.038 229 V CA -0.640 61.803 62.300 0.239 0.000 0.887 229 V CB 1.329 33.284 31.823 0.220 0.000 0.991 229 V HN 1.323 nan 8.190 nan 0.000 0.434 230 C N 1.035 120.488 119.300 0.255 0.000 3.288 230 C HA 0.752 5.212 4.460 -0.000 0.000 0.318 230 C C -1.182 173.925 174.990 0.195 0.000 1.356 230 C CA -0.847 58.305 59.018 0.223 0.000 1.359 230 C CB 1.573 29.481 27.740 0.280 0.000 1.688 230 C HN 0.725 nan 8.230 nan 0.000 0.467 231 D N 0.733 121.229 120.400 0.161 0.000 2.229 231 D HA 0.808 5.448 4.640 -0.000 0.000 0.249 231 D C -0.594 175.815 176.300 0.183 0.000 1.027 231 D CA 0.014 54.115 54.000 0.168 0.000 0.923 231 D CB 1.638 42.514 40.800 0.126 0.000 1.174 231 D HN 0.915 nan 8.370 nan 0.000 0.443 232 L N -0.087 121.273 121.223 0.229 0.000 2.643 232 L HA 0.397 4.737 4.340 -0.000 0.000 0.257 232 L C -1.512 175.548 176.870 0.316 0.000 0.922 232 L CA -0.325 54.660 54.840 0.242 0.000 0.909 232 L CB 2.140 44.340 42.059 0.234 0.000 1.424 232 L HN 0.272 nan 8.230 nan 0.000 0.422 233 T N 4.836 119.556 114.554 0.277 0.000 2.794 233 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 233 T C -0.506 174.416 174.700 0.370 0.000 0.987 233 T CA -0.276 62.018 62.100 0.324 0.000 0.993 233 T CB 1.483 70.489 68.868 0.230 0.000 0.939 233 T HN 0.501 nan 8.240 nan 0.000 0.449 234 L N 3.810 125.327 121.223 0.490 0.000 2.270 234 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 234 L C -0.386 176.839 176.870 0.591 0.000 1.059 234 L CA -0.674 54.446 54.840 0.467 0.000 0.839 234 L CB 0.377 42.668 42.059 0.386 0.000 1.221 234 L HN 0.587 nan 8.230 nan 0.000 0.431 235 D N 3.805 124.521 120.400 0.526 0.000 2.362 235 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 235 D C 0.170 176.877 176.300 0.679 0.000 1.132 235 D CA 0.007 54.310 54.000 0.505 0.000 0.907 235 D CB 1.099 42.133 40.800 0.390 0.000 1.195 235 D HN 0.357 nan 8.370 nan 0.000 0.429 236 L N 1.009 122.519 121.223 0.479 0.000 2.483 236 L HA 0.267 4.607 4.340 -0.000 0.000 0.276 236 L C 1.452 178.524 176.870 0.337 0.000 1.213 236 L CA -0.173 54.852 54.840 0.309 0.000 0.843 236 L CB 0.228 42.355 42.059 0.114 0.000 1.107 236 L HN 0.334 nan 8.230 nan 0.000 0.487 237 G N 0.716 109.672 108.800 0.261 0.000 2.547 237 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 237 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 237 G C -0.469 174.542 174.900 0.186 0.000 1.211 237 G CA -0.244 45.046 45.100 0.316 0.000 0.950 237 G HN 0.634 nan 8.290 nan 0.000 0.504 238 T N -2.779 111.886 114.554 0.184 0.000 2.893 238 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 238 T C -0.405 174.381 174.700 0.145 0.000 1.028 238 T CA -0.721 61.466 62.100 0.144 0.000 0.995 238 T CB 1.669 70.626 68.868 0.147 0.000 1.051 238 T HN 0.404 nan 8.240 nan 0.000 0.470 239 V N 2.958 122.943 119.914 0.118 0.000 2.572 239 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 239 V C 1.440 177.624 176.094 0.150 0.000 1.039 239 V CA 0.056 62.427 62.300 0.118 0.000 1.055 239 V CB 0.891 32.760 31.823 0.076 0.000 0.969 239 V HN 0.982 nan 8.190 nan 0.000 0.482 240 V N 1.290 121.314 119.914 0.183 0.000 3.451 240 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 240 V C -0.173 176.106 176.094 0.308 0.000 1.502 240 V CA 0.084 62.542 62.300 0.263 0.000 1.026 240 V CB 0.218 32.269 31.823 0.380 0.000 0.840 240 V HN 0.576 nan 8.190 nan 0.000 0.437 241 F N 1.228 121.164 119.950 -0.023 0.000 2.622 241 F HA 0.683 5.210 4.527 -0.000 0.000 0.318 241 F C -1.959 173.791 175.800 -0.085 0.000 1.135 241 F CA -0.889 57.051 58.000 -0.099 0.000 1.015 241 F CB 1.891 40.716 39.000 -0.291 0.000 1.275 241 F HN 0.024 nan 8.300 nan 0.000 0.457 242 D N 4.648 124.662 120.400 -0.643 0.000 2.453 242 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 242 D C 0.259 176.191 176.300 -0.614 0.000 1.088 242 D CA -0.145 53.625 54.000 -0.384 0.000 0.854 242 D CB 0.625 41.296 40.800 -0.215 0.000 1.076 242 D HN 0.564 nan 8.370 nan 0.000 0.533 243 Y N 2.253 122.327 120.300 -0.376 0.000 2.483 243 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 243 Y C 1.643 177.443 175.900 -0.167 0.000 1.143 243 Y CA 0.406 58.368 58.100 -0.229 0.000 1.289 243 Y CB 0.293 38.756 38.460 0.004 0.000 0.983 243 Y HN 0.377 nan 8.280 nan 0.000 0.556 244 L N -0.491 120.719 121.223 -0.021 0.000 2.693 244 L HA 0.149 4.489 4.340 -0.000 0.000 0.235 244 L C 0.889 177.722 176.870 -0.061 0.000 1.127 244 L CA 0.031 54.858 54.840 -0.022 0.000 0.914 244 L CB -0.404 41.651 42.059 -0.007 0.000 1.193 244 L HN 0.046 nan 8.230 nan 0.000 0.502 245 R N 0.000 120.434 120.500 -0.110 0.000 2.786 245 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 245 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 245 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535