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 3kgc_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.620 176.600 0.034 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 T N 2.169 116.742 114.554 0.032 0.000 2.814 5 T HA 0.390 4.739 4.350 -0.002 0.000 0.297 5 T C 0.405 175.119 174.700 0.023 0.000 0.956 5 T CA -0.305 61.826 62.100 0.052 0.000 1.123 5 T CB 0.694 69.584 68.868 0.037 0.000 0.902 5 T HN 0.537 nan 8.240 nan 0.000 0.528 6 V N 4.962 124.894 119.914 0.029 0.000 2.508 6 V HA 0.107 4.226 4.120 -0.002 0.000 0.281 6 V C 0.476 176.569 176.094 -0.002 0.000 1.041 6 V CA -0.490 61.755 62.300 -0.092 0.000 1.016 6 V CB 1.118 32.698 31.823 -0.405 0.000 0.984 6 V HN 0.653 nan 8.190 nan 0.000 0.478 7 V N 6.794 126.684 119.914 -0.040 0.000 2.389 7 V HA 0.196 4.315 4.120 -0.002 0.000 0.264 7 V C 0.156 176.239 176.094 -0.020 0.000 1.049 7 V CA -0.227 62.068 62.300 -0.008 0.000 0.932 7 V CB 1.299 33.110 31.823 -0.020 0.000 1.011 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.517 124.449 119.914 0.031 0.000 2.407 8 V HA 0.330 4.448 4.120 -0.002 0.000 0.278 8 V C 0.517 176.599 176.094 -0.019 0.000 1.037 8 V CA -0.180 62.124 62.300 0.008 0.000 0.900 8 V CB 1.722 33.587 31.823 0.069 0.000 0.983 8 V HN 0.882 nan 8.190 nan 0.000 0.459 9 T N 3.867 118.393 114.554 -0.046 0.000 2.837 9 T HA 0.597 4.946 4.350 -0.002 0.000 0.285 9 T C -0.210 174.442 174.700 -0.080 0.000 0.984 9 T CA 0.078 62.140 62.100 -0.063 0.000 1.049 9 T CB 1.232 70.065 68.868 -0.059 0.000 0.947 9 T HN 0.939 nan 8.240 nan 0.000 0.472 10 T N 3.526 118.012 114.554 -0.114 0.000 2.681 10 T HA 0.709 5.058 4.350 -0.002 0.000 0.296 10 T C -1.745 172.848 174.700 -0.179 0.000 1.157 10 T CA -0.651 61.367 62.100 -0.138 0.000 1.025 10 T CB 1.144 69.925 68.868 -0.144 0.000 1.441 10 T HN 0.670 nan 8.240 nan 0.000 0.504 11 I N 1.296 121.750 120.570 -0.193 0.000 2.722 11 I HA 0.509 4.677 4.170 -0.002 0.000 0.295 11 I C -1.246 174.779 176.117 -0.153 0.000 1.161 11 I CA -1.240 59.933 61.300 -0.213 0.000 1.032 11 I CB 1.801 39.584 38.000 -0.361 0.000 1.244 11 I HN 0.563 nan 8.210 nan 0.000 0.421 12 L N 6.013 127.164 121.223 -0.119 0.000 2.385 12 L HA 0.332 4.671 4.340 -0.002 0.000 0.285 12 L C -0.582 176.270 176.870 -0.029 0.000 1.125 12 L CA 0.237 55.039 54.840 -0.063 0.000 0.890 12 L CB -0.084 41.956 42.059 -0.031 0.000 1.251 12 L HN 0.474 nan 8.230 nan 0.000 0.445 13 E N 1.931 122.132 120.200 0.001 0.000 2.260 13 E HA 0.324 4.673 4.350 -0.002 0.000 0.266 13 E C -1.069 175.558 176.600 0.046 0.000 0.887 13 E CA -0.373 56.066 56.400 0.065 0.000 0.777 13 E CB 1.640 31.417 29.700 0.128 0.000 1.205 13 E HN 0.347 nan 8.360 nan 0.000 0.414 14 S N 5.348 121.008 115.700 -0.067 0.000 2.565 14 S HA 0.288 4.756 4.470 -0.002 0.000 0.276 14 S C -1.919 172.208 174.600 -0.788 0.000 1.326 14 S CA -0.932 57.070 58.200 -0.329 0.000 1.045 14 S CB 1.019 64.095 63.200 -0.206 0.000 0.918 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.194 nan 4.420 nan 0.000 0.254 15 P C -0.115 176.689 177.300 -0.826 0.000 1.620 15 P CA -0.055 62.451 63.100 -0.990 0.000 1.050 15 P CB -0.080 30.956 31.700 -1.107 0.000 1.539 16 Y N 0.111 120.174 120.300 -0.395 0.000 2.153 16 Y HA 0.002 4.550 4.550 -0.002 0.000 0.289 16 Y C 1.412 177.150 175.900 -0.271 0.000 1.127 16 Y CA 1.024 58.982 58.100 -0.237 0.000 1.131 16 Y CB -0.210 38.178 38.460 -0.118 0.000 0.995 16 Y HN -0.229 nan 8.280 nan 0.000 0.505 17 V N 2.310 122.176 119.914 -0.080 0.000 2.711 17 V HA 0.406 4.525 4.120 -0.002 0.000 0.304 17 V C -0.567 175.490 176.094 -0.062 0.000 1.097 17 V CA -0.970 61.267 62.300 -0.105 0.000 0.906 17 V CB 1.875 33.621 31.823 -0.128 0.000 1.015 17 V HN 0.153 nan 8.190 nan 0.000 0.427 18 M N 3.352 122.952 119.600 -0.001 0.000 2.569 18 M HA 0.677 5.156 4.480 -0.002 0.000 0.279 18 M C -1.345 175.049 176.300 0.157 0.000 1.253 18 M CA -0.720 54.617 55.300 0.061 0.000 0.867 18 M CB 2.313 34.923 32.600 0.017 0.000 1.727 18 M HN 0.468 nan 8.290 nan 0.000 0.467 19 M N 2.006 121.666 119.600 0.100 0.000 2.185 19 M HA 0.340 4.819 4.480 -0.002 0.000 0.357 19 M C 0.055 176.386 176.300 0.051 0.000 1.260 19 M CA -0.071 55.216 55.300 -0.022 0.000 1.124 19 M CB 0.671 33.094 32.600 -0.296 0.000 1.600 19 M HN 0.559 nan 8.290 nan 0.000 0.467 20 K N 1.805 122.243 120.400 0.064 0.000 2.380 20 K HA 0.065 4.383 4.320 -0.002 0.000 0.267 20 K C 1.371 178.066 176.600 0.157 0.000 0.990 20 K CA 0.129 56.481 56.287 0.108 0.000 0.946 20 K CB 0.381 32.931 32.500 0.083 0.000 0.937 20 K HN 0.723 nan 8.250 nan 0.000 0.491 21 K N 2.146 122.613 120.400 0.112 0.000 2.113 21 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 21 K C 1.129 177.739 176.600 0.017 0.000 1.047 21 K CA 2.195 58.533 56.287 0.085 0.000 0.928 21 K CB -0.933 31.599 32.500 0.053 0.000 0.716 21 K HN 0.851 nan 8.250 nan 0.000 0.446 22 N N 0.720 119.418 118.700 -0.003 0.000 2.327 22 N HA -0.004 4.735 4.740 -0.002 0.000 0.231 22 N C 0.970 176.413 175.510 -0.112 0.000 1.130 22 N CA 0.618 53.623 53.050 -0.075 0.000 0.845 22 N CB -0.621 37.845 38.487 -0.036 0.000 1.073 22 N HN 0.789 nan 8.380 nan 0.000 0.496 23 H N -1.204 117.834 119.070 -0.052 0.000 2.422 23 H HA -0.052 4.503 4.556 -0.002 0.000 0.298 23 H C 1.870 177.149 175.328 -0.082 0.000 1.098 23 H CA 2.037 58.029 56.048 -0.095 0.000 1.315 23 H CB -0.648 29.028 29.762 -0.144 0.000 1.382 23 H HN 0.358 nan 8.280 nan 0.000 0.523 24 E N 1.958 121.870 120.200 -0.479 0.000 2.209 24 E HA -0.094 4.254 4.350 -0.002 0.000 0.196 24 E C 2.006 178.538 176.600 -0.113 0.000 0.993 24 E CA 1.663 57.922 56.400 -0.236 0.000 0.819 24 E CB -0.774 28.764 29.700 -0.269 0.000 0.745 24 E HN 0.831 nan 8.360 nan 0.000 0.477 25 M N -0.662 118.876 119.600 -0.104 0.000 2.556 25 M HA 0.292 4.771 4.480 -0.002 0.000 0.245 25 M C 0.401 176.678 176.300 -0.038 0.000 1.128 25 M CA 0.252 55.517 55.300 -0.059 0.000 1.069 25 M CB 0.131 32.700 32.600 -0.052 0.000 1.469 25 M HN 0.138 nan 8.290 nan 0.000 0.494 26 L N -0.254 120.947 121.223 -0.036 0.000 2.298 26 L HA 0.810 5.149 4.340 -0.002 0.000 0.268 26 L C 0.148 177.001 176.870 -0.028 0.000 1.010 26 L CA -0.785 54.039 54.840 -0.027 0.000 0.812 26 L CB 1.440 43.484 42.059 -0.025 0.000 1.331 26 L HN 0.032 nan 8.230 nan 0.000 0.450 27 E N -0.587 119.596 120.200 -0.029 0.000 2.367 27 E HA 0.637 4.986 4.350 -0.002 0.000 0.273 27 E C 0.075 176.660 176.600 -0.025 0.000 0.903 27 E CA -0.343 56.042 56.400 -0.025 0.000 0.764 27 E CB 1.421 31.112 29.700 -0.015 0.000 1.252 27 E HN 1.127 nan 8.360 nan 0.000 0.446 28 G N 1.311 110.104 108.800 -0.011 0.000 2.582 28 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.288 28 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.288 28 G C 0.911 175.843 174.900 0.053 0.000 1.247 28 G CA 0.665 45.776 45.100 0.018 0.000 0.972 28 G HN 0.967 nan 8.290 nan 0.000 0.557 29 N N 0.827 119.564 118.700 0.061 0.000 2.289 29 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 29 N C 1.947 177.533 175.510 0.127 0.000 1.016 29 N CA 1.448 54.588 53.050 0.149 0.000 0.872 29 N CB -0.297 38.205 38.487 0.024 0.000 0.973 29 N HN 0.747 nan 8.380 nan 0.000 0.433 30 E N 0.947 121.167 120.200 0.033 0.000 2.333 30 E HA -0.072 4.276 4.350 -0.002 0.000 0.198 30 E C 1.434 178.016 176.600 -0.030 0.000 1.007 30 E CA 0.357 56.768 56.400 0.019 0.000 0.845 30 E CB 0.137 29.838 29.700 0.003 0.000 0.766 30 E HN 0.306 nan 8.360 nan 0.000 0.507 31 R N -0.737 119.671 120.500 -0.154 0.000 2.193 31 R HA -0.085 4.253 4.340 -0.002 0.000 0.229 31 R C 0.028 176.078 176.300 -0.418 0.000 1.110 31 R CA 0.767 56.656 56.100 -0.352 0.000 0.988 31 R CB 0.030 29.928 30.300 -0.671 0.000 0.871 31 R HN 0.114 nan 8.270 nan 0.000 0.458 32 Y N 0.283 120.604 120.300 0.035 0.000 2.487 32 Y HA 0.281 4.829 4.550 -0.002 0.000 0.337 32 Y C 0.133 176.052 175.900 0.031 0.000 1.076 32 Y CA -1.351 56.758 58.100 0.016 0.000 1.115 32 Y CB 1.378 39.837 38.460 -0.002 0.000 1.235 32 Y HN -0.002 nan 8.280 nan 0.000 0.468 33 E N 0.306 120.612 120.200 0.176 0.000 2.408 33 E HA 0.858 5.207 4.350 -0.002 0.000 0.275 33 E C -0.685 175.791 176.600 -0.206 0.000 0.935 33 E CA -1.238 55.219 56.400 0.094 0.000 0.775 33 E CB 2.737 32.578 29.700 0.235 0.000 1.277 33 E HN 0.869 nan 8.360 nan 0.000 0.455 34 G N 0.062 108.495 108.800 -0.612 0.000 2.369 34 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.307 34 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.307 34 G C -0.619 173.510 174.900 -1.286 0.000 1.327 34 G CA -0.316 43.870 45.100 -1.524 0.000 0.963 34 G HN 0.600 nan 8.290 nan 0.000 0.590 35 Y N -0.102 119.311 120.300 -1.478 0.000 2.114 35 Y HA -0.137 4.412 4.550 -0.002 0.000 0.282 35 Y C 2.944 178.723 175.900 -0.201 0.000 1.165 35 Y CA 3.130 60.864 58.100 -0.609 0.000 1.148 35 Y CB -0.380 37.959 38.460 -0.202 0.000 0.972 35 Y HN 0.532 nan 8.280 nan 0.000 0.504 36 C N -1.178 118.184 119.300 0.103 0.000 2.464 36 C HA -0.036 4.423 4.460 -0.002 0.000 0.278 36 C C 2.739 177.686 174.990 -0.072 0.000 1.375 36 C CA 0.687 59.735 59.018 0.050 0.000 1.761 36 C CB -1.074 26.729 27.740 0.104 0.000 1.944 36 C HN 0.491 nan 8.230 nan 0.000 0.509 37 V N 1.321 121.184 119.914 -0.084 0.000 2.307 37 V HA -0.192 3.926 4.120 -0.002 0.000 0.245 37 V C 2.122 178.222 176.094 0.009 0.000 1.045 37 V CA 2.194 64.488 62.300 -0.009 0.000 1.024 37 V CB -0.667 31.171 31.823 0.024 0.000 0.651 37 V HN 0.435 nan 8.190 nan 0.000 0.449 38 D N -0.036 120.358 120.400 -0.010 0.000 2.117 38 D HA -0.150 4.488 4.640 -0.002 0.000 0.197 38 D C 1.955 178.203 176.300 -0.087 0.000 0.987 38 D CA 1.136 55.147 54.000 0.019 0.000 0.829 38 D CB -0.348 40.522 40.800 0.116 0.000 0.961 38 D HN 0.326 nan 8.370 nan 0.000 0.460 39 L N 0.933 122.031 121.223 -0.209 0.000 2.046 39 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 39 L C 2.118 178.869 176.870 -0.198 0.000 1.077 39 L CA 1.763 56.448 54.840 -0.258 0.000 0.747 39 L CB -0.866 40.959 42.059 -0.391 0.000 0.896 39 L HN -0.017 nan 8.230 nan 0.000 0.432 40 A N -0.457 122.251 122.820 -0.187 0.000 1.908 40 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 40 A C 2.459 179.826 177.584 -0.361 0.000 1.181 40 A CA 2.036 53.904 52.037 -0.282 0.000 0.627 40 A CB -1.221 17.624 19.000 -0.258 0.000 0.818 40 A HN 0.586 nan 8.150 nan 0.000 0.445 41 A N -0.634 122.112 122.820 -0.122 0.000 1.902 41 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 41 A C 1.989 179.531 177.584 -0.070 0.000 1.181 41 A CA 1.633 53.670 52.037 -0.001 0.000 0.623 41 A CB -0.405 18.661 19.000 0.111 0.000 0.818 41 A HN 0.503 nan 8.150 nan 0.000 0.443 42 E N -0.106 120.060 120.200 -0.057 0.000 2.072 42 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 42 E C 2.077 178.698 176.600 0.036 0.000 0.985 42 E CA 0.888 57.301 56.400 0.022 0.000 0.801 42 E CB -0.329 29.384 29.700 0.022 0.000 0.750 42 E HN 0.541 nan 8.360 nan 0.000 0.452 43 I N 1.255 121.766 120.570 -0.098 0.000 2.163 43 I HA -0.237 3.931 4.170 -0.002 0.000 0.243 43 I C 2.487 178.407 176.117 -0.328 0.000 1.085 43 I CA 1.167 62.395 61.300 -0.120 0.000 1.347 43 I CB -1.432 36.513 38.000 -0.093 0.000 1.044 43 I HN -0.044 nan 8.210 nan 0.000 0.408 44 A N 0.603 123.059 122.820 -0.606 0.000 1.933 44 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 44 A C 2.472 179.673 177.584 -0.638 0.000 1.175 44 A CA 1.904 53.232 52.037 -1.182 0.000 0.628 44 A CB -0.559 17.936 19.000 -0.840 0.000 0.814 44 A HN 0.416 nan 8.150 nan 0.000 0.444 45 K N -1.180 119.030 120.400 -0.316 0.000 2.026 45 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 45 K C 1.886 178.321 176.600 -0.274 0.000 1.048 45 K CA 1.819 57.957 56.287 -0.247 0.000 0.929 45 K CB -0.302 32.067 32.500 -0.219 0.000 0.713 45 K HN 0.638 nan 8.250 nan 0.000 0.439 46 H N -0.919 118.053 119.070 -0.164 0.000 2.423 46 H HA -0.047 4.508 4.556 -0.002 0.000 0.297 46 H C 1.962 177.234 175.328 -0.092 0.000 1.075 46 H CA 1.701 57.688 56.048 -0.103 0.000 1.342 46 H CB 0.057 29.774 29.762 -0.075 0.000 1.395 46 H HN 0.247 nan 8.280 nan 0.000 0.530 47 C N -0.474 118.795 119.300 -0.052 0.000 2.594 47 C HA 0.315 4.774 4.460 -0.002 0.000 0.265 47 C C 1.590 176.582 174.990 0.004 0.000 1.351 47 C CA 0.592 59.616 59.018 0.010 0.000 1.744 47 C CB -0.729 27.094 27.740 0.137 0.000 1.890 47 C HN 0.848 nan 8.230 nan 0.000 0.551 48 G N 1.794 110.519 108.800 -0.126 0.000 2.298 48 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.287 48 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.287 48 G C -0.358 174.583 174.900 0.068 0.000 1.075 48 G CA 0.473 45.544 45.100 -0.047 0.000 0.960 48 G HN 0.743 nan 8.290 nan 0.000 0.502 49 F N -2.249 117.734 119.950 0.056 0.000 2.577 49 F HA 0.965 5.491 4.527 -0.002 0.000 0.318 49 F C -0.099 175.792 175.800 0.151 0.000 1.065 49 F CA -1.647 56.400 58.000 0.080 0.000 0.929 49 F CB 0.837 39.876 39.000 0.066 0.000 1.237 49 F HN 0.394 nan 8.300 nan 0.000 0.468 50 K N 1.197 121.852 120.400 0.425 0.000 2.098 50 K HA 0.766 5.085 4.320 -0.002 0.000 0.261 50 K C -1.675 175.220 176.600 0.492 0.000 0.987 50 K CA -0.042 56.446 56.287 0.335 0.000 0.916 50 K CB 0.831 33.411 32.500 0.133 0.000 1.039 50 K HN 1.121 nan 8.250 nan 0.000 0.455 51 Y N -1.953 118.474 120.300 0.213 0.000 2.638 51 Y HA 0.727 5.276 4.550 -0.002 0.000 0.335 51 Y C -0.768 175.193 175.900 0.101 0.000 1.155 51 Y CA -1.821 56.386 58.100 0.178 0.000 1.046 51 Y CB 1.668 40.309 38.460 0.301 0.000 1.303 51 Y HN 0.522 nan 8.280 nan 0.000 0.460 52 K N 2.090 122.568 120.400 0.131 0.000 2.426 52 K HA 0.580 4.899 4.320 -0.002 0.000 0.254 52 K C -1.896 174.789 176.600 0.142 0.000 0.936 52 K CA -0.549 55.768 56.287 0.050 0.000 0.801 52 K CB 1.260 33.778 32.500 0.029 0.000 1.139 52 K HN 0.858 nan 8.250 nan 0.000 0.424 53 L N 4.118 125.424 121.223 0.138 0.000 2.360 53 L HA 0.353 4.691 4.340 -0.002 0.000 0.276 53 L C 0.207 177.076 176.870 -0.002 0.000 1.121 53 L CA -0.242 54.640 54.840 0.070 0.000 0.845 53 L CB 0.905 42.971 42.059 0.011 0.000 1.143 53 L HN 0.827 nan 8.230 nan 0.000 0.452 54 T N 1.045 115.571 114.554 -0.046 0.000 2.893 54 T HA 0.614 4.963 4.350 -0.002 0.000 0.291 54 T C -0.423 174.214 174.700 -0.105 0.000 1.028 54 T CA -0.877 61.196 62.100 -0.046 0.000 0.995 54 T CB 1.909 70.769 68.868 -0.013 0.000 1.051 54 T HN 0.163 nan 8.240 nan 0.000 0.470 55 I N 3.098 123.612 120.570 -0.094 0.000 2.331 55 I HA 0.284 4.453 4.170 -0.002 0.000 0.292 55 I C 0.885 176.955 176.117 -0.078 0.000 0.998 55 I CA -1.194 60.037 61.300 -0.116 0.000 1.267 55 I CB 1.253 39.194 38.000 -0.097 0.000 1.386 55 I HN 0.659 nan 8.210 nan 0.000 0.476 56 V N 7.437 127.293 119.914 -0.097 0.000 2.584 56 V HA 0.053 4.172 4.120 -0.002 0.000 0.303 56 V C 1.596 177.655 176.094 -0.057 0.000 1.035 56 V CA 0.919 63.173 62.300 -0.076 0.000 1.172 56 V CB 1.049 32.810 31.823 -0.104 0.000 0.896 56 V HN 1.037 nan 8.190 nan 0.000 0.486 57 G N 4.926 113.707 108.800 -0.032 0.000 2.440 57 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 57 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 57 G C 0.905 175.792 174.900 -0.022 0.000 1.154 57 G CA 0.932 46.020 45.100 -0.021 0.000 0.767 57 G HN 0.996 nan 8.290 nan 0.000 0.552 58 D N -0.704 119.684 120.400 -0.021 0.000 2.339 58 D HA 0.214 4.852 4.640 -0.002 0.000 0.217 58 D C 1.685 177.967 176.300 -0.031 0.000 1.050 58 D CA 0.518 54.509 54.000 -0.015 0.000 0.856 58 D CB -0.656 40.145 40.800 0.003 0.000 0.922 58 D HN 0.504 nan 8.370 nan 0.000 0.518 59 G N 0.315 109.077 108.800 -0.064 0.000 2.225 59 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.267 59 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.267 59 G C 0.001 174.820 174.900 -0.134 0.000 1.024 59 G CA 0.515 45.555 45.100 -0.100 0.000 0.784 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.673 118.653 120.400 -0.122 0.000 2.281 60 K HA 0.610 4.929 4.320 -0.002 0.000 0.242 60 K C 0.628 177.130 176.600 -0.164 0.000 0.971 60 K CA -1.076 55.162 56.287 -0.083 0.000 0.834 60 K CB 1.234 33.753 32.500 0.032 0.000 1.181 60 K HN 0.019 nan 8.250 nan 0.000 0.435 61 Y N 0.482 120.809 120.300 0.044 0.000 2.153 61 Y HA 0.085 4.634 4.550 -0.003 0.000 0.289 61 Y C 1.153 177.111 175.900 0.096 0.000 1.119 61 Y CA 1.034 59.164 58.100 0.049 0.000 1.116 61 Y CB 0.512 38.998 38.460 0.043 0.000 1.004 61 Y HN 0.762 nan 8.280 nan 0.000 0.501 62 G N -0.759 108.219 108.800 0.297 0.000 2.026 62 G HA2 0.497 4.456 3.960 -0.002 0.000 0.208 62 G HA3 0.497 4.456 3.960 -0.002 0.000 0.208 62 G C -1.828 173.312 174.900 0.400 0.000 1.640 62 G CA -0.360 44.935 45.100 0.324 0.000 0.946 62 G HN 0.416 nan 8.290 nan 0.000 0.709 63 A N 2.324 125.341 122.820 0.327 0.000 2.587 63 A HA 0.934 5.253 4.320 -0.002 0.000 0.293 63 A C -0.360 177.051 177.584 -0.288 0.000 1.087 63 A CA -0.836 51.253 52.037 0.086 0.000 0.692 63 A CB 1.847 20.867 19.000 0.032 0.000 1.291 63 A HN 1.041 nan 8.150 nan 0.000 0.407 64 R N 1.490 121.488 120.500 -0.838 0.000 2.255 64 R HA 0.233 4.572 4.340 -0.002 0.000 0.326 64 R C -0.961 175.055 176.300 -0.473 0.000 0.986 64 R CA -0.461 54.997 56.100 -1.070 0.000 0.847 64 R CB 0.717 30.040 30.300 -1.628 0.000 1.111 64 R HN 0.867 nan 8.270 nan 0.000 0.452 65 D N 3.447 123.664 120.400 -0.305 0.000 2.417 65 D HA -0.012 4.627 4.640 -0.002 0.000 0.250 65 D C 0.700 176.904 176.300 -0.159 0.000 1.166 65 D CA 0.239 54.137 54.000 -0.170 0.000 0.881 65 D CB 1.489 42.227 40.800 -0.103 0.000 1.164 65 D HN 0.710 nan 8.370 nan 0.000 0.467 66 A N 3.553 126.302 122.820 -0.118 0.000 1.972 66 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 66 A C 1.894 179.437 177.584 -0.068 0.000 1.169 66 A CA 2.308 54.289 52.037 -0.093 0.000 0.635 66 A CB -0.569 18.390 19.000 -0.068 0.000 0.810 66 A HN 0.770 nan 8.150 nan 0.000 0.446 67 D N -1.236 119.129 120.400 -0.058 0.000 2.214 67 D HA -0.024 4.615 4.640 -0.002 0.000 0.217 67 D C 2.163 178.439 176.300 -0.039 0.000 0.973 67 D CA 1.922 55.897 54.000 -0.041 0.000 0.880 67 D CB -1.128 nan 40.800 nan 0.000 1.031 67 D HN 0.610 nan 8.370 nan 0.000 0.468 68 T N -3.186 111.341 114.554 -0.045 0.000 3.043 68 T HA 0.032 4.381 4.350 -0.002 0.000 0.263 68 T C 1.269 175.950 174.700 -0.032 0.000 1.094 68 T CA 1.412 63.491 62.100 -0.035 0.000 1.127 68 T CB 0.054 68.902 68.868 -0.034 0.000 0.905 68 T HN 0.311 nan 8.240 nan 0.000 0.490 69 K N 0.108 120.469 120.400 -0.065 0.000 3.500 69 K HA -0.131 4.188 4.320 -0.002 0.000 0.313 69 K C -0.040 176.521 176.600 -0.065 0.000 1.338 69 K CA 0.567 56.805 56.287 -0.081 0.000 0.963 69 K CB -2.602 29.890 32.500 -0.013 0.000 1.267 69 K HN 0.557 nan 8.250 nan 0.000 0.448 70 I N 0.807 121.356 120.570 -0.035 0.000 2.441 70 I HA 0.093 4.262 4.170 -0.002 0.000 0.287 70 I C 0.676 176.825 176.117 0.054 0.000 1.049 70 I CA -0.442 60.916 61.300 0.096 0.000 1.381 70 I CB 0.316 38.337 38.000 0.036 0.000 1.409 70 I HN -0.037 nan 8.210 nan 0.000 0.523 71 W N 6.511 127.982 121.300 0.285 0.000 2.287 71 W HA 0.188 4.847 4.660 -0.001 0.000 0.313 71 W C 0.533 177.177 176.519 0.208 0.000 1.267 71 W CA -0.231 57.225 57.345 0.187 0.000 1.201 71 W CB 0.423 29.927 29.460 0.072 0.000 1.196 71 W HN 0.517 nan 8.180 nan 0.000 0.536 72 N N 1.957 120.850 118.700 0.322 0.000 2.604 72 N HA 0.759 5.498 4.740 -0.002 0.000 0.297 72 N C 0.637 176.273 175.510 0.211 0.000 1.266 72 N CA 0.175 53.355 53.050 0.216 0.000 0.961 72 N CB -0.005 38.550 38.487 0.115 0.000 1.166 72 N HN 0.694 nan 8.380 nan 0.000 0.601 73 G N -0.881 107.992 108.800 0.121 0.000 2.645 73 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.246 73 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.246 73 G C 0.662 175.594 174.900 0.053 0.000 1.322 73 G CA 0.462 45.603 45.100 0.068 0.000 0.898 73 G HN 0.666 nan 8.290 nan 0.000 0.573 74 M N -0.559 119.046 119.600 0.007 0.000 2.159 74 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 74 M C 2.788 179.076 176.300 -0.018 0.000 1.063 74 M CA 1.983 57.273 55.300 -0.016 0.000 1.110 74 M CB -0.529 32.049 32.600 -0.036 0.000 1.374 74 M HN 0.394 nan 8.290 nan 0.000 0.411 75 V N 0.298 120.220 119.914 0.014 0.000 2.287 75 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 75 V C 2.590 178.616 176.094 -0.114 0.000 1.053 75 V CA 2.257 64.502 62.300 -0.091 0.000 1.027 75 V CB -1.702 30.087 31.823 -0.055 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.363 108.489 108.800 0.087 0.000 2.440 76 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 76 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 76 G C 1.448 176.426 174.900 0.129 0.000 1.154 76 G CA 0.772 45.986 45.100 0.189 0.000 0.767 76 G HN 0.499 nan 8.290 nan 0.000 0.552 77 E N 0.422 120.665 120.200 0.072 0.000 2.118 77 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 77 E C 2.671 179.254 176.600 -0.028 0.000 0.992 77 E CA 0.556 56.981 56.400 0.043 0.000 0.804 77 E CB -0.286 29.416 29.700 0.004 0.000 0.741 77 E HN 0.479 nan 8.360 nan 0.000 0.458 78 L N 0.074 121.232 121.223 -0.109 0.000 2.044 78 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 78 L C 2.578 179.309 176.870 -0.231 0.000 1.075 78 L CA 0.578 55.315 54.840 -0.171 0.000 0.747 78 L CB -0.539 41.384 42.059 -0.227 0.000 0.903 78 L HN -0.041 nan 8.230 nan 0.000 0.435 79 V N -0.846 118.849 119.914 -0.364 0.000 2.332 79 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 79 V C 1.848 177.620 176.094 -0.537 0.000 1.055 79 V CA 1.828 63.788 62.300 -0.567 0.000 1.038 79 V CB -0.623 30.668 31.823 -0.886 0.000 0.651 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.123 120.398 120.300 -0.042 0.000 2.461 80 Y HA 0.461 5.010 4.550 -0.002 0.000 0.277 80 Y C 1.775 177.658 175.900 -0.028 0.000 1.182 80 Y CA 0.085 58.175 58.100 -0.017 0.000 1.276 80 Y CB -0.277 38.189 38.460 0.010 0.000 1.087 80 Y HN 0.305 nan 8.280 nan 0.000 0.519 81 G N 0.372 109.184 108.800 0.019 0.000 2.182 81 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 81 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 81 G C 1.156 176.062 174.900 0.010 0.000 1.042 81 G CA 0.369 45.466 45.100 -0.005 0.000 0.775 81 G HN 0.234 nan 8.290 nan 0.000 0.501 82 K N -0.592 119.823 120.400 0.024 0.000 2.323 82 K HA 0.535 4.854 4.320 -0.002 0.000 0.197 82 K C 1.241 177.835 176.600 -0.009 0.000 1.043 82 K CA 1.187 57.485 56.287 0.018 0.000 0.997 82 K CB 0.489 33.013 32.500 0.041 0.000 0.807 82 K HN 1.061 nan 8.250 nan 0.000 0.497 83 A N 0.772 123.574 122.820 -0.029 0.000 2.469 83 A HA 0.454 4.773 4.320 -0.002 0.000 0.299 83 A C -0.292 177.246 177.584 -0.077 0.000 1.098 83 A CA -0.613 51.395 52.037 -0.049 0.000 0.737 83 A CB 1.221 20.191 19.000 -0.050 0.000 1.312 83 A HN -0.068 nan 8.150 nan 0.000 0.414 84 D N -0.193 120.151 120.400 -0.094 0.000 2.327 84 D HA 0.199 4.838 4.640 -0.002 0.000 0.205 84 D C 0.004 176.215 176.300 -0.149 0.000 0.989 84 D CA 1.214 55.137 54.000 -0.129 0.000 0.873 84 D CB 0.705 41.407 40.800 -0.163 0.000 0.955 84 D HN 0.461 nan 8.370 nan 0.000 0.515 85 I N -0.345 120.146 120.570 -0.132 0.000 2.828 85 I HA 0.403 4.572 4.170 -0.002 0.000 0.295 85 I C -2.061 174.002 176.117 -0.090 0.000 1.459 85 I CA -0.768 60.458 61.300 -0.123 0.000 1.015 85 I CB 2.089 40.004 38.000 -0.141 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.802 130.576 122.820 -0.077 0.000 2.303 86 A HA 0.807 5.126 4.320 -0.002 0.000 0.320 86 A C -1.034 176.547 177.584 -0.004 0.000 1.192 86 A CA -0.416 51.593 52.037 -0.046 0.000 0.821 86 A CB 0.663 19.635 19.000 -0.047 0.000 1.188 86 A HN 0.557 nan 8.150 nan 0.000 0.492 87 I N 2.550 123.111 120.570 -0.015 0.000 2.464 87 I HA 0.597 4.766 4.170 -0.002 0.000 0.277 87 I C 0.192 176.305 176.117 -0.007 0.000 1.040 87 I CA 0.056 61.347 61.300 -0.014 0.000 1.153 87 I CB 1.169 39.125 38.000 -0.074 0.000 1.274 87 I HN 0.780 nan 8.210 nan 0.000 0.469 88 A N 7.407 130.268 122.820 0.069 0.000 2.586 88 A HA 0.734 5.053 4.320 -0.002 0.000 0.290 88 A C -2.854 174.760 177.584 0.050 0.000 1.086 88 A CA -1.020 51.032 52.037 0.026 0.000 0.665 88 A CB 1.497 20.504 19.000 0.011 0.000 1.279 88 A HN 0.324 nan 8.150 nan 0.000 0.423 89 P HA 0.300 nan 4.420 nan 0.000 0.237 89 P C -0.894 175.937 177.300 -0.780 0.000 1.788 89 P CA 0.190 62.654 63.100 -1.060 0.000 1.061 89 P CB -0.277 30.234 31.700 -1.981 0.000 1.967 90 L N 2.809 123.948 121.223 -0.139 0.000 2.265 90 L HA 0.363 4.702 4.340 -0.002 0.000 0.289 90 L C 0.003 176.974 176.870 0.168 0.000 1.033 90 L CA -0.009 54.903 54.840 0.120 0.000 0.814 90 L CB 0.999 43.248 42.059 0.317 0.000 1.203 90 L HN -0.019 nan 8.230 nan 0.000 0.423 91 T N 6.293 120.906 114.554 0.099 0.000 2.870 91 T HA 0.329 4.678 4.350 -0.002 0.000 0.300 91 T C 0.565 175.107 174.700 -0.263 0.000 0.989 91 T CA 0.036 62.125 62.100 -0.018 0.000 1.139 91 T CB 0.032 68.869 68.868 -0.052 0.000 0.920 91 T HN 0.420 nan 8.240 nan 0.000 0.537 92 I N 4.601 124.829 120.570 -0.571 0.000 2.494 92 I HA 0.186 4.355 4.170 -0.002 0.000 0.289 92 I C 1.128 176.983 176.117 -0.437 0.000 1.106 92 I CA -0.041 60.675 61.300 -0.973 0.000 1.369 92 I CB -0.113 37.353 38.000 -0.890 0.000 1.410 92 I HN 0.715 nan 8.210 nan 0.000 0.523 93 T N 2.679 117.080 114.554 -0.256 0.000 2.906 93 T HA 0.335 4.684 4.350 -0.002 0.000 0.295 93 T C 0.506 175.215 174.700 0.014 0.000 1.075 93 T CA -0.914 61.144 62.100 -0.070 0.000 1.005 93 T CB 1.946 70.822 68.868 0.014 0.000 1.136 93 T HN 0.372 nan 8.240 nan 0.000 0.498 94 L N 2.634 123.869 121.223 0.022 0.000 1.989 94 L HA -0.040 4.299 4.340 -0.002 0.000 0.211 94 L C 2.633 179.562 176.870 0.098 0.000 1.071 94 L CA 2.673 57.541 54.840 0.046 0.000 0.749 94 L CB -0.986 41.091 42.059 0.030 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.425 117.571 119.914 0.137 0.000 2.515 95 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 95 V C 2.557 178.806 176.094 0.258 0.000 1.058 95 V CA 1.812 64.249 62.300 0.228 0.000 1.064 95 V CB -1.022 30.967 31.823 0.278 0.000 0.675 95 V HN 0.494 nan 8.190 nan 0.000 0.461 96 R N -0.039 120.591 120.500 0.216 0.000 2.073 96 R HA 0.006 4.344 4.340 -0.002 0.000 0.229 96 R C 2.474 178.821 176.300 0.078 0.000 1.120 96 R CA 1.313 57.475 56.100 0.105 0.000 0.967 96 R CB -0.357 30.127 30.300 0.308 0.000 0.862 96 R HN 0.507 nan 8.270 nan 0.000 0.436 97 E N 1.004 121.334 120.200 0.217 0.000 2.265 97 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 97 E C 1.518 178.140 176.600 0.037 0.000 0.996 97 E CA 1.022 57.527 56.400 0.175 0.000 0.832 97 E CB 0.096 29.897 29.700 0.168 0.000 0.756 97 E HN 0.448 nan 8.360 nan 0.000 0.491 98 E N -0.048 120.168 120.200 0.026 0.000 2.274 98 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 98 E C 1.970 178.530 176.600 -0.067 0.000 0.996 98 E CA 1.180 57.584 56.400 0.006 0.000 0.840 98 E CB 0.320 30.057 29.700 0.061 0.000 0.772 98 E HN 0.193 nan 8.360 nan 0.000 0.491 99 V N -1.893 117.912 119.914 -0.182 0.000 3.562 99 V HA 0.275 4.394 4.120 -0.002 0.000 0.270 99 V C 0.688 176.560 176.094 -0.370 0.000 1.418 99 V CA -0.352 61.756 62.300 -0.320 0.000 1.033 99 V CB -0.136 31.336 31.823 -0.584 0.000 0.820 99 V HN 0.102 nan 8.190 nan 0.000 0.441 100 I N -2.548 117.808 120.570 -0.356 0.000 3.145 100 I HA 0.756 4.925 4.170 -0.002 0.000 0.313 100 I C -1.533 174.396 176.117 -0.312 0.000 1.122 100 I CA -0.801 60.272 61.300 -0.377 0.000 0.987 100 I CB 2.194 39.885 38.000 -0.515 0.000 1.236 100 I HN -0.189 nan 8.210 nan 0.000 0.453 101 D N 1.869 122.086 120.400 -0.306 0.000 2.163 101 D HA 0.553 5.192 4.640 -0.002 0.000 0.248 101 D C -1.295 174.831 176.300 -0.289 0.000 1.035 101 D CA 0.279 54.163 54.000 -0.192 0.000 0.872 101 D CB 1.780 42.512 40.800 -0.113 0.000 1.183 101 D HN 0.288 nan 8.370 nan 0.000 0.445 102 F N 0.512 120.445 119.950 -0.029 0.000 2.508 102 F HA 0.244 4.770 4.527 -0.003 0.000 0.325 102 F C 1.093 176.900 175.800 0.012 0.000 1.090 102 F CA -0.853 57.145 58.000 -0.003 0.000 0.945 102 F CB 1.463 40.459 39.000 -0.007 0.000 1.156 102 F HN 0.142 nan 8.300 nan 0.000 0.463 103 S N 2.481 118.336 115.700 0.258 0.000 2.596 103 S HA 0.268 4.737 4.470 -0.002 0.000 0.260 103 S C 0.023 174.720 174.600 0.161 0.000 1.336 103 S CA -1.010 57.298 58.200 0.180 0.000 0.993 103 S CB 0.464 63.776 63.200 0.188 0.000 0.923 103 S HN 0.401 nan 8.310 nan 0.000 0.567 104 K N 1.963 122.424 120.400 0.102 0.000 2.518 104 K HA 0.183 4.502 4.320 -0.002 0.000 0.276 104 K C -2.247 174.395 176.600 0.069 0.000 0.974 104 K CA -1.484 54.838 56.287 0.058 0.000 0.986 104 K CB -0.548 31.977 32.500 0.041 0.000 0.901 104 K HN 0.557 nan 8.250 nan 0.000 0.497 105 P HA 0.001 nan 4.420 nan 0.000 0.271 105 P C 0.202 177.503 177.300 0.001 0.000 1.216 105 P CA 0.014 63.058 63.100 -0.093 0.000 0.776 105 P CB 0.170 31.746 31.700 -0.206 0.000 0.881 106 F N 0.614 120.617 119.950 0.089 0.000 2.746 106 F HA 0.504 5.030 4.527 -0.002 0.000 0.297 106 F C 0.477 176.356 175.800 0.132 0.000 1.113 106 F CA -0.478 57.599 58.000 0.128 0.000 1.367 106 F CB -0.003 39.115 39.000 0.196 0.000 1.111 106 F HN 0.124 nan 8.300 nan 0.000 0.590 107 M N 1.298 120.747 119.600 -0.253 0.000 2.413 107 M HA 0.508 4.987 4.480 -0.002 0.000 0.287 107 M C -1.085 175.014 176.300 -0.335 0.000 1.186 107 M CA -0.644 54.554 55.300 -0.171 0.000 0.927 107 M CB 1.962 34.514 32.600 -0.081 0.000 1.715 107 M HN 0.079 nan 8.290 nan 0.000 0.478 108 S N 4.698 120.240 115.700 -0.264 0.000 2.617 108 S HA 0.948 5.417 4.470 -0.002 0.000 0.283 108 S C -0.703 173.685 174.600 -0.354 0.000 1.189 108 S CA -0.640 57.377 58.200 -0.305 0.000 1.036 108 S CB 1.096 64.176 63.200 -0.200 0.000 1.014 108 S HN 1.169 nan 8.310 nan 0.000 0.522 109 L N -1.565 119.423 121.223 -0.391 0.000 2.671 109 L HA 1.041 5.380 4.340 -0.002 0.000 0.259 109 L C -0.401 176.290 176.870 -0.298 0.000 1.021 109 L CA -0.845 53.782 54.840 -0.354 0.000 0.871 109 L CB 1.425 43.179 42.059 -0.509 0.000 1.472 109 L HN 1.017 nan 8.230 nan 0.000 0.410 110 G N 0.332 108.985 108.800 -0.246 0.000 2.646 110 G HA2 0.569 4.528 3.960 -0.002 0.000 0.291 110 G HA3 0.569 4.528 3.960 -0.002 0.000 0.291 110 G C -1.371 173.378 174.900 -0.252 0.000 1.445 110 G CA -0.983 43.959 45.100 -0.263 0.000 0.814 110 G HN 0.740 nan 8.290 nan 0.000 0.495 111 I N 1.615 121.976 120.570 -0.349 0.000 2.710 111 I HA 0.331 4.499 4.170 -0.002 0.000 0.286 111 I C 0.946 176.929 176.117 -0.224 0.000 1.181 111 I CA 0.541 61.649 61.300 -0.319 0.000 1.430 111 I CB 1.011 38.703 38.000 -0.513 0.000 1.367 111 I HN 0.617 nan 8.210 nan 0.000 0.577 112 S N 6.159 121.772 115.700 -0.145 0.000 2.685 112 S HA 0.726 5.195 4.470 -0.002 0.000 0.282 112 S C -0.813 173.744 174.600 -0.072 0.000 1.159 112 S CA -0.984 57.162 58.200 -0.090 0.000 0.833 112 S CB 1.699 64.866 63.200 -0.056 0.000 1.151 112 S HN 0.393 nan 8.310 nan 0.000 0.485 113 I N 1.550 122.095 120.570 -0.043 0.000 2.378 113 I HA 0.419 4.588 4.170 -0.002 0.000 0.291 113 I C -0.330 175.784 176.117 -0.005 0.000 0.992 113 I CA -0.526 60.750 61.300 -0.040 0.000 1.154 113 I CB 1.778 39.751 38.000 -0.045 0.000 1.315 113 I HN 0.650 nan 8.210 nan 0.000 0.448 114 M N 8.448 128.058 119.600 0.017 0.000 2.205 114 M HA 0.605 5.084 4.480 -0.002 0.000 0.344 114 M C -1.055 175.287 176.300 0.070 0.000 1.085 114 M CA -0.544 54.802 55.300 0.076 0.000 1.001 114 M CB 1.196 33.893 32.600 0.163 0.000 1.626 114 M HN 0.617 nan 8.290 nan 0.000 0.442 115 I N 1.015 121.620 120.570 0.058 0.000 2.910 115 I HA 0.589 4.758 4.170 -0.002 0.000 0.310 115 I C -0.826 175.331 176.117 0.068 0.000 1.043 115 I CA -1.118 60.212 61.300 0.050 0.000 1.053 115 I CB 1.765 39.779 38.000 0.024 0.000 1.242 115 I HN 0.673 nan 8.210 nan 0.000 0.452 116 K N 2.916 123.358 120.400 0.069 0.000 2.298 116 K HA 0.227 4.546 4.320 -0.002 0.000 0.280 116 K C -0.353 176.275 176.600 0.046 0.000 1.032 116 K CA -0.395 55.930 56.287 0.063 0.000 0.958 116 K CB 0.693 33.233 32.500 0.067 0.000 0.978 116 K HN 0.572 nan 8.250 nan 0.000 0.472 117 K N 1.778 122.203 120.400 0.042 0.000 2.511 117 K HA -0.087 4.232 4.320 -0.002 0.000 0.280 117 K C 0.794 177.411 176.600 0.028 0.000 1.008 117 K CA 1.273 57.580 56.287 0.033 0.000 1.050 117 K CB 0.280 32.799 32.500 0.031 0.000 0.889 117 K HN 0.980 nan 8.250 nan 0.000 0.484 118 G N 2.163 110.976 108.800 0.023 0.000 2.232 118 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G C 0.188 175.099 174.900 0.018 0.000 0.996 118 G CA -0.094 45.018 45.100 0.019 0.000 0.626 118 G HN 0.577 nan 8.290 nan 0.000 0.509 119 T N 4.268 118.834 114.554 0.020 0.000 2.817 119 T HA 0.443 4.791 4.350 -0.002 0.000 0.295 119 T C -1.609 173.094 174.700 0.005 0.000 0.958 119 T CA 0.255 62.364 62.100 0.016 0.000 1.157 119 T CB 1.557 70.436 68.868 0.018 0.000 0.898 119 T HN 0.243 nan 8.240 nan 0.000 0.536 120 P HA 0.280 nan 4.420 nan 0.000 0.226 120 P C -0.878 176.412 177.300 -0.017 0.000 1.783 120 P CA -0.092 63.005 63.100 -0.005 0.000 0.980 120 P CB -0.240 31.458 31.700 -0.003 0.000 1.967 121 I N 1.009 121.567 120.570 -0.020 0.000 2.569 121 I HA 0.276 4.444 4.170 -0.002 0.000 0.290 121 I C 1.023 177.123 176.117 -0.028 0.000 1.088 121 I CA -0.675 60.603 61.300 -0.037 0.000 1.047 121 I CB 1.802 39.768 38.000 -0.057 0.000 1.237 121 I HN 0.085 nan 8.210 nan 0.000 0.421 122 E N 3.520 123.703 120.200 -0.029 0.000 2.572 122 E HA 0.401 4.750 4.350 -0.002 0.000 0.220 122 E C 0.364 176.953 176.600 -0.018 0.000 0.945 122 E CA 0.547 56.936 56.400 -0.018 0.000 1.070 122 E CB 0.739 30.431 29.700 -0.013 0.000 1.090 122 E HN 0.720 nan 8.360 nan 0.000 0.506 123 S N -3.186 112.496 115.700 -0.029 0.000 2.587 123 S HA 0.668 5.137 4.470 -0.002 0.000 0.269 123 S C 1.302 175.885 174.600 -0.028 0.000 1.154 123 S CA 0.042 58.234 58.200 -0.013 0.000 0.824 123 S CB 1.032 64.233 63.200 0.000 0.000 1.118 123 S HN 0.889 nan 8.310 nan 0.000 0.462 124 A N 0.859 123.698 122.820 0.031 0.000 1.908 124 A HA -0.081 4.237 4.320 -0.002 0.000 0.218 124 A C 1.942 179.538 177.584 0.021 0.000 1.181 124 A CA 2.079 54.154 52.037 0.064 0.000 0.627 124 A CB -1.267 17.926 19.000 0.320 0.000 0.818 124 A HN 0.990 nan 8.150 nan 0.000 0.445 125 E N -0.254 119.967 120.200 0.034 0.000 2.085 125 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 125 E C 1.346 177.920 176.600 -0.044 0.000 0.994 125 E CA 1.425 57.822 56.400 -0.004 0.000 0.801 125 E CB -0.147 29.545 29.700 -0.013 0.000 0.743 125 E HN 0.541 nan 8.360 nan 0.000 0.453 126 D N 0.511 120.877 120.400 -0.058 0.000 2.104 126 D HA -0.188 4.450 4.640 -0.002 0.000 0.194 126 D C 2.088 178.308 176.300 -0.134 0.000 0.994 126 D CA 0.964 54.917 54.000 -0.077 0.000 0.830 126 D CB -0.301 40.457 40.800 -0.069 0.000 0.959 126 D HN 0.260 nan 8.370 nan 0.000 0.452 127 L N 0.891 121.972 121.223 -0.235 0.000 2.046 127 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 127 L C 2.552 179.193 176.870 -0.381 0.000 1.077 127 L CA 1.467 56.024 54.840 -0.471 0.000 0.747 127 L CB -0.547 40.949 42.059 -0.939 0.000 0.896 127 L HN 0.096 nan 8.230 nan 0.000 0.432 128 S N -0.482 115.086 115.700 -0.221 0.000 2.419 128 S HA -0.188 4.280 4.470 -0.002 0.000 0.233 128 S C 1.767 176.360 174.600 -0.012 0.000 1.016 128 S CA 0.881 59.058 58.200 -0.037 0.000 0.974 128 S CB -0.286 62.943 63.200 0.048 0.000 0.786 128 S HN 0.389 nan 8.310 nan 0.000 0.492 129 K N 0.921 121.296 120.400 -0.041 0.000 2.487 129 K HA 0.122 4.440 4.320 -0.002 0.000 0.192 129 K C 0.415 177.001 176.600 -0.024 0.000 1.027 129 K CA 0.199 56.473 56.287 -0.021 0.000 1.054 129 K CB 0.108 32.594 32.500 -0.024 0.000 0.824 129 K HN 0.743 nan 8.250 nan 0.000 0.510 130 Q N -2.091 117.683 119.800 -0.044 0.000 2.648 130 Q HA 0.253 4.592 4.340 -0.002 0.000 0.300 130 Q C 0.125 176.079 176.000 -0.077 0.000 0.954 130 Q CA -0.860 54.919 55.803 -0.041 0.000 0.757 130 Q CB 1.187 29.904 28.738 -0.034 0.000 1.482 130 Q HN -0.034 nan 8.270 nan 0.000 0.437 131 T N -4.339 110.188 114.554 -0.045 0.000 3.046 131 T HA 0.155 4.504 4.350 -0.002 0.000 0.270 131 T C 1.036 175.750 174.700 0.024 0.000 0.920 131 T CA 0.504 62.577 62.100 -0.045 0.000 0.874 131 T CB 0.092 68.993 68.868 0.054 0.000 1.214 131 T HN 0.540 nan 8.240 nan 0.000 0.536 132 E N 2.153 122.366 120.200 0.022 0.000 2.085 132 E HA 0.033 4.381 4.350 -0.002 0.000 0.194 132 E C 0.210 176.841 176.600 0.053 0.000 0.994 132 E CA 0.932 57.354 56.400 0.036 0.000 0.801 132 E CB -0.465 29.249 29.700 0.024 0.000 0.743 132 E HN 0.716 nan 8.360 nan 0.000 0.453 133 I N 1.594 122.193 120.570 0.049 0.000 2.291 133 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 133 I C 0.074 176.265 176.117 0.123 0.000 1.050 133 I CA -0.633 60.711 61.300 0.073 0.000 1.245 133 I CB 1.115 39.138 38.000 0.039 0.000 1.405 133 I HN 0.105 nan 8.210 nan 0.000 0.478 134 A N 7.088 130.002 122.820 0.156 0.000 2.366 134 A HA 0.555 4.874 4.320 -0.002 0.000 0.249 134 A C -0.758 176.902 177.584 0.126 0.000 1.084 134 A CA 0.187 52.339 52.037 0.192 0.000 0.794 134 A CB 0.222 19.385 19.000 0.271 0.000 1.034 134 A HN 0.709 nan 8.150 nan 0.000 0.491 135 Y N -2.037 118.264 120.300 0.001 0.000 2.552 135 Y HA 0.754 5.303 4.550 -0.001 0.000 0.337 135 Y C -0.002 175.830 175.900 -0.114 0.000 1.094 135 Y CA -0.528 57.409 58.100 -0.271 0.000 1.028 135 Y CB 0.743 39.062 38.460 -0.234 0.000 1.321 135 Y HN 1.206 nan 8.280 nan 0.000 0.456 136 G N -0.073 108.689 108.800 -0.063 0.000 2.561 136 G HA2 0.565 4.524 3.960 -0.002 0.000 0.310 136 G HA3 0.565 4.524 3.960 -0.002 0.000 0.310 136 G C -1.608 173.425 174.900 0.222 0.000 1.292 136 G CA -0.218 44.863 45.100 -0.031 0.000 0.811 136 G HN 0.914 nan 8.290 nan 0.000 0.482 137 T N -1.426 113.348 114.554 0.366 0.000 2.671 137 T HA 0.541 4.889 4.350 -0.002 0.000 0.300 137 T C -0.869 174.219 174.700 0.646 0.000 1.238 137 T CA -0.610 61.779 62.100 0.481 0.000 1.020 137 T CB 0.858 69.921 68.868 0.324 0.000 1.503 137 T HN 0.555 nan 8.240 nan 0.000 0.497 138 L N 2.353 123.884 121.223 0.514 0.000 2.525 138 L HA 0.122 4.461 4.340 -0.002 0.000 0.278 138 L C 1.250 178.316 176.870 0.326 0.000 1.218 138 L CA 0.216 55.291 54.840 0.393 0.000 0.878 138 L CB 0.299 42.526 42.059 0.280 0.000 1.127 138 L HN 0.808 nan 8.230 nan 0.000 0.492 139 D N 0.476 121.014 120.400 0.230 0.000 2.350 139 D HA -0.064 4.574 4.640 -0.002 0.000 0.216 139 D C -0.073 176.190 176.300 -0.061 0.000 0.968 139 D CA 0.755 54.758 54.000 0.004 0.000 0.894 139 D CB 0.420 41.241 40.800 0.035 0.000 0.909 139 D HN 0.402 nan 8.370 nan 0.000 0.520 140 S N -1.230 114.492 115.700 0.038 0.000 2.619 140 S HA 0.738 5.207 4.470 -0.002 0.000 0.280 140 S C -0.270 174.371 174.600 0.069 0.000 1.150 140 S CA -0.269 57.949 58.200 0.029 0.000 0.978 140 S CB 1.793 65.008 63.200 0.026 0.000 1.041 140 S HN 0.384 nan 8.310 nan 0.000 0.485 141 G N 1.256 110.092 108.800 0.060 0.000 2.356 141 G HA2 0.199 4.158 3.960 -0.002 0.000 0.288 141 G HA3 0.199 4.158 3.960 -0.002 0.000 0.288 141 G C 0.556 175.492 174.900 0.061 0.000 1.302 141 G CA 0.057 45.197 45.100 0.068 0.000 0.887 141 G HN 0.912 nan 8.290 nan 0.000 0.521 142 S N -1.286 114.442 115.700 0.047 0.000 2.402 142 S HA -0.056 4.413 4.470 -0.002 0.000 0.229 142 S C 2.110 176.749 174.600 0.065 0.000 1.021 142 S CA 2.562 60.782 58.200 0.032 0.000 0.974 142 S CB -0.489 62.709 63.200 -0.005 0.000 0.800 142 S HN 0.823 nan 8.310 nan 0.000 0.484 143 T N 2.287 116.894 114.554 0.089 0.000 2.737 143 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 143 T C 1.757 176.673 174.700 0.360 0.000 1.038 143 T CA 1.570 63.770 62.100 0.167 0.000 1.144 143 T CB -0.316 68.642 68.868 0.151 0.000 0.866 143 T HN 0.582 nan 8.240 nan 0.000 0.434 144 K N 0.868 121.446 120.400 0.297 0.000 2.032 144 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 144 K C 2.196 178.844 176.600 0.080 0.000 1.048 144 K CA 1.305 57.776 56.287 0.306 0.000 0.927 144 K CB 0.024 32.641 32.500 0.196 0.000 0.712 144 K HN 0.140 nan 8.250 nan 0.000 0.441 145 E N 0.147 120.356 120.200 0.016 0.000 2.150 145 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 145 E C 1.751 178.278 176.600 -0.123 0.000 0.985 145 E CA 0.814 57.151 56.400 -0.105 0.000 0.814 145 E CB -0.334 29.333 29.700 -0.055 0.000 0.752 145 E HN 0.387 nan 8.360 nan 0.000 0.466 146 F N 0.613 120.454 119.950 -0.180 0.000 2.126 146 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 146 F C 1.971 177.546 175.800 -0.376 0.000 1.096 146 F CA 1.373 59.194 58.000 -0.298 0.000 1.255 146 F CB -0.326 38.434 39.000 -0.401 0.000 0.997 146 F HN -0.101 nan 8.300 nan 0.000 0.479 147 F N 0.251 120.128 119.950 -0.122 0.000 2.206 147 F HA -0.040 4.486 4.527 -0.002 0.000 0.298 147 F C 2.705 178.109 175.800 -0.660 0.000 1.090 147 F CA 1.465 59.359 58.000 -0.177 0.000 1.323 147 F CB -0.646 38.502 39.000 0.246 0.000 1.028 147 F HN -0.165 nan 8.300 nan 0.000 0.492 148 R N 0.957 120.854 120.500 -1.005 0.000 2.120 148 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 148 R C 2.485 178.402 176.300 -0.638 0.000 1.123 148 R CA 1.576 56.798 56.100 -1.463 0.000 0.975 148 R CB -0.189 29.446 30.300 -1.107 0.000 0.866 148 R HN 0.253 nan 8.270 nan 0.000 0.446 149 R N 0.351 120.576 120.500 -0.459 0.000 2.246 149 R HA 0.088 4.427 4.340 -0.002 0.000 0.199 149 R C 1.113 177.239 176.300 -0.290 0.000 0.984 149 R CA 0.759 56.675 56.100 -0.307 0.000 1.015 149 R CB -0.650 29.494 30.300 -0.259 0.000 0.930 149 R HN 0.223 nan 8.270 nan 0.000 0.475 150 S N 0.223 115.695 115.700 -0.380 0.000 2.549 150 S HA 0.399 4.868 4.470 -0.002 0.000 0.286 150 S C 1.322 175.847 174.600 -0.124 0.000 1.314 150 S CA 0.518 58.519 58.200 -0.332 0.000 1.062 150 S CB 1.091 64.060 63.200 -0.385 0.000 0.865 150 S HN 0.693 nan 8.310 nan 0.000 0.498 151 K N 4.443 124.784 120.400 -0.098 0.000 2.358 151 K HA 0.319 4.638 4.320 -0.002 0.000 0.197 151 K C 0.496 177.071 176.600 -0.041 0.000 1.025 151 K CA 0.107 56.364 56.287 -0.049 0.000 1.104 151 K CB -0.107 32.363 32.500 -0.051 0.000 0.855 151 K HN 0.711 nan 8.250 nan 0.000 0.531 152 I N 1.682 122.220 120.570 -0.054 0.000 2.416 152 I HA 0.237 4.406 4.170 -0.002 0.000 0.288 152 I C 1.909 177.960 176.117 -0.110 0.000 1.051 152 I CA -0.436 60.784 61.300 -0.134 0.000 1.375 152 I CB 0.566 38.387 38.000 -0.298 0.000 1.407 152 I HN 0.277 nan 8.210 nan 0.000 0.516 153 A N 6.849 129.606 122.820 -0.105 0.000 1.873 153 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 153 A C 2.221 179.794 177.584 -0.018 0.000 1.193 153 A CA 1.954 53.966 52.037 -0.041 0.000 0.629 153 A CB -0.670 18.304 19.000 -0.043 0.000 0.826 153 A HN 0.589 nan 8.150 nan 0.000 0.447 154 V N -0.903 118.934 119.914 -0.128 0.000 2.287 154 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 154 V C 2.384 178.602 176.094 0.206 0.000 1.053 154 V CA 2.237 64.508 62.300 -0.048 0.000 1.027 154 V CB -0.993 30.718 31.823 -0.187 0.000 0.646 154 V HN 0.566 nan 8.190 nan 0.000 0.447 155 F N 0.418 120.495 119.950 0.212 0.000 2.259 155 F HA -0.052 4.474 4.527 -0.002 0.000 0.298 155 F C 2.209 178.261 175.800 0.420 0.000 1.088 155 F CA 1.188 59.410 58.000 0.370 0.000 1.358 155 F CB -1.096 37.981 39.000 0.128 0.000 1.040 155 F HN 0.283 nan 8.300 nan 0.000 0.505 156 D N 0.368 121.012 120.400 0.405 0.000 2.144 156 D HA -0.179 4.459 4.640 -0.002 0.000 0.200 156 D C 2.223 178.751 176.300 0.381 0.000 0.978 156 D CA 1.194 55.418 54.000 0.372 0.000 0.833 156 D CB -0.036 40.895 40.800 0.217 0.000 0.961 156 D HN 0.175 nan 8.370 nan 0.000 0.470 157 K N -0.478 120.099 120.400 0.295 0.000 2.057 157 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 157 K C 2.135 178.936 176.600 0.334 0.000 1.049 157 K CA 1.165 57.604 56.287 0.253 0.000 0.931 157 K CB -0.080 32.526 32.500 0.177 0.000 0.714 157 K HN 0.167 nan 8.250 nan 0.000 0.440 158 M N -0.314 119.546 119.600 0.433 0.000 2.117 158 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 158 M C 2.101 178.669 176.300 0.447 0.000 1.065 158 M CA 1.744 57.347 55.300 0.505 0.000 1.114 158 M CB -0.530 32.379 32.600 0.515 0.000 1.361 158 M HN 0.425 nan 8.290 nan 0.000 0.408 159 W N 1.191 122.681 121.300 0.316 0.000 2.335 159 W HA -0.215 4.443 4.660 -0.003 0.000 0.311 159 W C 1.750 178.375 176.519 0.177 0.000 1.213 159 W CA 1.837 59.335 57.345 0.255 0.000 1.274 159 W CB -0.383 29.262 29.460 0.310 0.000 1.148 159 W HN 0.153 nan 8.180 nan 0.000 0.498 160 T N 0.388 114.963 114.554 0.034 0.000 2.746 160 T HA -0.315 4.034 4.350 -0.002 0.000 0.267 160 T C 1.328 175.932 174.700 -0.159 0.000 1.039 160 T CA 2.029 64.043 62.100 -0.144 0.000 1.142 160 T CB -0.932 67.958 68.868 0.037 0.000 0.866 160 T HN 0.393 nan 8.240 nan 0.000 0.444 161 Y N 1.557 121.787 120.300 -0.116 0.000 2.114 161 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 161 Y C 2.306 178.024 175.900 -0.303 0.000 1.143 161 Y CA 1.432 59.429 58.100 -0.171 0.000 1.135 161 Y CB -0.444 37.943 38.460 -0.121 0.000 0.980 161 Y HN 0.108 nan 8.280 nan 0.000 0.499 162 M N -0.182 119.114 119.600 -0.506 0.000 2.117 162 M HA -0.205 4.274 4.480 -0.002 0.000 0.262 162 M C 2.475 178.446 176.300 -0.549 0.000 1.065 162 M CA 1.844 56.724 55.300 -0.700 0.000 1.114 162 M CB -0.366 32.009 32.600 -0.375 0.000 1.361 162 M HN 0.211 nan 8.290 nan 0.000 0.408 163 R N 0.083 120.259 120.500 -0.539 0.000 2.148 163 R HA -0.107 4.232 4.340 -0.002 0.000 0.227 163 R C 2.037 178.150 176.300 -0.310 0.000 1.103 163 R CA 1.760 57.576 56.100 -0.473 0.000 0.983 163 R CB 0.038 29.750 30.300 -0.980 0.000 0.874 163 R HN 0.433 nan 8.270 nan 0.000 0.451 164 S N -1.171 114.305 115.700 -0.372 0.000 2.524 164 S HA 0.290 4.758 4.470 -0.002 0.000 0.215 164 S C 0.523 174.941 174.600 -0.303 0.000 0.986 164 S CA -0.145 57.891 58.200 -0.274 0.000 0.911 164 S CB 0.661 63.731 63.200 -0.216 0.000 0.805 164 S HN 0.279 nan 8.310 nan 0.000 0.501 165 A N 1.690 124.217 122.820 -0.489 0.000 2.511 165 A HA 0.457 4.776 4.320 -0.002 0.000 0.242 165 A C 0.147 177.570 177.584 -0.268 0.000 1.069 165 A CA -0.009 51.737 52.037 -0.484 0.000 0.763 165 A CB 0.091 18.599 19.000 -0.820 0.000 1.001 165 A HN 0.589 nan 8.150 nan 0.000 0.498 166 E N 2.019 122.113 120.200 -0.176 0.000 2.248 166 E HA 0.452 4.801 4.350 -0.002 0.000 0.267 166 E C -2.382 174.172 176.600 -0.077 0.000 0.877 166 E CA -1.725 54.612 56.400 -0.106 0.000 0.759 166 E CB 0.966 30.621 29.700 -0.076 0.000 1.182 166 E HN 0.637 nan 8.360 nan 0.000 0.418 167 P HA -0.048 nan 4.420 nan 0.000 0.269 167 P C -0.283 176.967 177.300 -0.084 0.000 1.211 167 P CA -0.266 62.798 63.100 -0.061 0.000 0.781 167 P CB 0.418 32.088 31.700 -0.050 0.000 0.877 168 S N 0.084 115.749 115.700 -0.057 0.000 2.593 168 S HA 0.009 4.478 4.470 -0.002 0.000 0.300 168 S C 1.099 175.641 174.600 -0.097 0.000 1.267 168 S CA -0.185 57.990 58.200 -0.042 0.000 1.065 168 S CB -0.160 63.075 63.200 0.060 0.000 0.807 168 S HN 0.353 nan 8.310 nan 0.000 0.499 169 V N 3.807 123.577 119.914 -0.239 0.000 3.649 169 V HA 0.409 4.528 4.120 -0.002 0.000 0.275 169 V C 0.261 176.230 176.094 -0.208 0.000 1.281 169 V CA -0.094 62.075 62.300 -0.217 0.000 1.143 169 V CB -1.265 30.362 31.823 -0.327 0.000 0.892 169 V HN 0.637 nan 8.190 nan 0.000 0.441 170 F N 1.236 121.233 119.950 0.078 0.000 2.378 170 F HA 0.702 5.226 4.527 -0.004 0.000 0.325 170 F C 0.324 176.174 175.800 0.082 0.000 1.097 170 F CA -0.560 57.514 58.000 0.124 0.000 1.079 170 F CB 1.658 40.717 39.000 0.098 0.000 1.240 170 F HN 0.038 nan 8.300 nan 0.000 0.519 171 V N -1.251 118.858 119.914 0.325 0.000 3.001 171 V HA 0.789 4.908 4.120 -0.002 0.000 0.314 171 V C 0.327 176.519 176.094 0.163 0.000 1.099 171 V CA -0.796 61.595 62.300 0.152 0.000 0.989 171 V CB 1.093 32.934 31.823 0.030 0.000 1.040 171 V HN 0.829 nan 8.190 nan 0.000 0.434 172 R N 0.799 121.354 120.500 0.092 0.000 2.127 172 R HA 0.399 4.738 4.340 -0.002 0.000 0.217 172 R C 1.136 177.497 176.300 0.100 0.000 1.074 172 R CA 1.576 57.729 56.100 0.088 0.000 0.991 172 R CB -0.960 29.372 30.300 0.054 0.000 0.895 172 R HN 1.389 nan 8.270 nan 0.000 0.450 173 T N -5.984 108.620 114.554 0.084 0.000 2.864 173 T HA 0.335 4.684 4.350 -0.002 0.000 0.299 173 T C 0.754 175.504 174.700 0.082 0.000 1.166 173 T CA 0.193 62.351 62.100 0.096 0.000 1.007 173 T CB 1.697 70.604 68.868 0.065 0.000 1.219 173 T HN -0.034 nan 8.240 nan 0.000 0.506 174 T N 1.151 115.795 114.554 0.149 0.000 2.788 174 T HA -0.016 4.332 4.350 -0.002 0.000 0.268 174 T C 2.344 177.059 174.700 0.024 0.000 1.044 174 T CA 1.722 63.918 62.100 0.161 0.000 1.139 174 T CB -0.808 68.240 68.868 0.300 0.000 0.867 174 T HN 0.837 nan 8.240 nan 0.000 0.454 175 A N 1.359 124.203 122.820 0.040 0.000 1.917 175 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 175 A C 2.200 179.756 177.584 -0.045 0.000 1.182 175 A CA 2.092 54.136 52.037 0.013 0.000 0.633 175 A CB -0.622 18.394 19.000 0.026 0.000 0.819 175 A HN 0.632 nan 8.150 nan 0.000 0.448 176 E N -0.696 119.464 120.200 -0.067 0.000 2.072 176 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 176 E C 2.123 178.593 176.600 -0.217 0.000 0.985 176 E CA 0.956 57.290 56.400 -0.110 0.000 0.801 176 E CB -0.446 29.207 29.700 -0.078 0.000 0.750 176 E HN 0.505 nan 8.360 nan 0.000 0.452 177 G N 0.729 109.301 108.800 -0.379 0.000 2.446 177 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 177 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 177 G C 1.656 176.302 174.900 -0.424 0.000 1.168 177 G CA 1.123 45.760 45.100 -0.771 0.000 0.771 177 G HN 0.243 nan 8.290 nan 0.000 0.551 178 V N 1.514 121.278 119.914 -0.250 0.000 2.358 178 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 178 V C 3.326 179.416 176.094 -0.007 0.000 1.047 178 V CA 1.967 64.255 62.300 -0.020 0.000 1.035 178 V CB -0.859 30.993 31.823 0.049 0.000 0.658 178 V HN 0.486 nan 8.190 nan 0.000 0.452 179 A N -0.037 122.756 122.820 -0.045 0.000 1.933 179 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 179 A C 2.402 179.958 177.584 -0.047 0.000 1.175 179 A CA 2.106 54.122 52.037 -0.035 0.000 0.628 179 A CB -0.559 18.413 19.000 -0.045 0.000 0.814 179 A HN 0.490 nan 8.150 nan 0.000 0.444 180 R N -0.484 119.954 120.500 -0.104 0.000 2.081 180 R HA -0.086 4.252 4.340 -0.002 0.000 0.235 180 R C 1.959 178.275 176.300 0.026 0.000 1.131 180 R CA 1.655 57.660 56.100 -0.158 0.000 0.960 180 R CB -0.415 29.599 30.300 -0.477 0.000 0.856 180 R HN 0.299 nan 8.270 nan 0.000 0.436 181 V N 1.024 121.044 119.914 0.177 0.000 2.287 181 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 181 V C 2.358 178.528 176.094 0.126 0.000 1.053 181 V CA 2.098 64.544 62.300 0.242 0.000 1.027 181 V CB -0.490 31.470 31.823 0.228 0.000 0.646 181 V HN 0.391 nan 8.190 nan 0.000 0.447 182 R N 0.218 120.764 120.500 0.077 0.000 2.148 182 R HA -0.073 4.266 4.340 -0.002 0.000 0.227 182 R C 2.289 178.612 176.300 0.037 0.000 1.103 182 R CA 1.546 57.677 56.100 0.051 0.000 0.983 182 R CB -0.287 30.034 30.300 0.035 0.000 0.874 182 R HN 0.570 nan 8.270 nan 0.000 0.451 183 K N 0.058 120.473 120.400 0.025 0.000 2.374 183 K HA 0.146 4.465 4.320 -0.002 0.000 0.196 183 K C 1.335 177.947 176.600 0.019 0.000 1.023 183 K CA 0.482 56.776 56.287 0.012 0.000 1.103 183 K CB 0.428 32.921 32.500 -0.010 0.000 0.848 183 K HN 0.019 nan 8.250 nan 0.000 0.528 184 S N 0.915 116.642 115.700 0.044 0.000 2.597 184 S HA 0.156 4.625 4.470 -0.002 0.000 0.224 184 S C -0.018 174.620 174.600 0.063 0.000 0.955 184 S CA -0.140 58.094 58.200 0.058 0.000 0.933 184 S CB -0.108 63.153 63.200 0.102 0.000 0.788 184 S HN 0.604 nan 8.310 nan 0.000 0.488 185 K N 0.483 120.914 120.400 0.052 0.000 3.069 185 K HA -0.223 4.096 4.320 -0.002 0.000 0.267 185 K C 0.811 177.441 176.600 0.051 0.000 1.082 185 K CA 0.335 56.648 56.287 0.044 0.000 0.782 185 K CB -2.061 30.459 32.500 0.034 0.000 1.230 185 K HN 0.622 nan 8.250 nan 0.000 0.488 186 G N -0.170 108.669 108.800 0.065 0.000 2.176 186 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.253 186 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.253 186 G C 0.467 175.411 174.900 0.075 0.000 0.979 186 G CA 0.443 45.581 45.100 0.063 0.000 0.641 186 G HN 0.204 nan 8.290 nan 0.000 0.530 187 K N -0.698 119.761 120.400 0.099 0.000 2.387 187 K HA 0.309 4.628 4.320 -0.002 0.000 0.198 187 K C -0.270 176.447 176.600 0.196 0.000 1.022 187 K CA -0.196 56.160 56.287 0.114 0.000 1.128 187 K CB 0.505 33.060 32.500 0.093 0.000 0.853 187 K HN 0.542 nan 8.250 nan 0.000 0.523 188 Y N 0.339 120.676 120.300 0.061 0.000 2.386 188 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 188 Y C -1.421 174.544 175.900 0.109 0.000 1.002 188 Y CA -1.253 56.897 58.100 0.083 0.000 1.068 188 Y CB 1.580 40.074 38.460 0.056 0.000 1.203 188 Y HN -0.000 nan 8.280 nan 0.000 0.443 189 A N 4.964 127.517 122.820 -0.445 0.000 2.355 189 A HA 0.660 4.978 4.320 -0.002 0.000 0.324 189 A C -2.417 174.881 177.584 -0.477 0.000 1.117 189 A CA -0.570 51.294 52.037 -0.289 0.000 0.785 189 A CB 0.892 19.809 19.000 -0.137 0.000 1.254 189 A HN 0.689 nan 8.150 nan 0.000 0.453 190 Y N 1.905 122.050 120.300 -0.258 0.000 2.350 190 Y HA 0.618 5.167 4.550 -0.002 0.000 0.338 190 Y C -1.190 174.711 175.900 0.002 0.000 0.961 190 Y CA -1.316 56.729 58.100 -0.093 0.000 1.100 190 Y CB 1.317 39.857 38.460 0.133 0.000 1.179 190 Y HN 0.568 nan 8.280 nan 0.000 0.454 191 L N 8.040 129.083 121.223 -0.301 0.000 2.275 191 L HA 0.644 4.983 4.340 -0.002 0.000 0.288 191 L C -0.649 175.915 176.870 -0.511 0.000 1.046 191 L CA -0.499 54.178 54.840 -0.272 0.000 0.805 191 L CB 0.860 42.897 42.059 -0.038 0.000 1.193 191 L HN 0.726 nan 8.230 nan 0.000 0.426 192 L N -0.051 120.954 121.223 -0.362 0.000 2.838 192 L HA 0.601 4.939 4.340 -0.002 0.000 0.266 192 L C -1.011 175.781 176.870 -0.130 0.000 1.040 192 L CA -1.165 53.499 54.840 -0.292 0.000 0.906 192 L CB 1.738 43.570 42.059 -0.380 0.000 1.501 192 L HN 0.251 nan 8.230 nan 0.000 0.407 193 E N 0.911 121.073 120.200 -0.064 0.000 2.452 193 E HA 0.070 4.418 4.350 -0.002 0.000 0.261 193 E C 1.106 177.711 176.600 0.009 0.000 0.987 193 E CA 0.850 57.226 56.400 -0.041 0.000 0.926 193 E CB 1.206 30.917 29.700 0.019 0.000 0.934 193 E HN 0.720 nan 8.360 nan 0.000 0.452 194 S N 1.670 117.353 115.700 -0.029 0.000 2.387 194 S HA -0.299 4.169 4.470 -0.002 0.000 0.230 194 S C 1.914 176.579 174.600 0.109 0.000 1.035 194 S CA 1.811 60.018 58.200 0.013 0.000 1.014 194 S CB -0.911 62.262 63.200 -0.044 0.000 0.836 194 S HN 0.712 nan 8.310 nan 0.000 0.466 195 T N -0.379 114.256 114.554 0.135 0.000 2.746 195 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 195 T C 1.717 176.732 174.700 0.524 0.000 1.039 195 T CA 1.509 63.790 62.100 0.302 0.000 1.142 195 T CB -0.546 68.542 68.868 0.367 0.000 0.866 195 T HN 0.348 nan 8.240 nan 0.000 0.444 196 M N 2.137 121.962 119.600 0.375 0.000 2.200 196 M HA 0.143 4.622 4.480 -0.002 0.000 0.265 196 M C 1.980 178.470 176.300 0.316 0.000 1.066 196 M CA 1.162 56.671 55.300 0.348 0.000 1.127 196 M CB -1.039 31.721 32.600 0.267 0.000 1.379 196 M HN 0.170 nan 8.290 nan 0.000 0.420 197 N N 0.568 119.411 118.700 0.237 0.000 2.069 197 N HA -0.199 4.539 4.740 -0.002 0.000 0.191 197 N C 1.539 177.186 175.510 0.229 0.000 1.031 197 N CA 2.037 55.203 53.050 0.194 0.000 0.852 197 N CB -0.202 38.358 38.487 0.121 0.000 1.018 197 N HN 0.576 nan 8.380 nan 0.000 0.423 198 E N -1.333 119.044 120.200 0.295 0.000 2.110 198 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 198 E C 1.676 178.510 176.600 0.389 0.000 0.988 198 E CA 0.866 57.480 56.400 0.356 0.000 0.804 198 E CB -0.225 29.718 29.700 0.405 0.000 0.745 198 E HN 0.435 nan 8.360 nan 0.000 0.458 199 Y N 1.126 121.594 120.300 0.279 0.000 2.145 199 Y HA -0.195 4.354 4.550 -0.003 0.000 0.286 199 Y C 1.907 177.778 175.900 -0.049 0.000 1.145 199 Y CA 1.441 59.480 58.100 -0.103 0.000 1.148 199 Y CB -0.102 38.171 38.460 -0.312 0.000 0.981 199 Y HN -0.038 nan 8.280 nan 0.000 0.507 200 I N 0.002 120.601 120.570 0.048 0.000 2.394 200 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 200 I C 2.349 178.447 176.117 -0.032 0.000 1.136 200 I CA 1.597 62.887 61.300 -0.017 0.000 1.425 200 I CB -0.421 37.649 38.000 0.116 0.000 1.079 200 I HN 0.276 nan 8.210 nan 0.000 0.425 201 E N 0.700 120.921 120.200 0.034 0.000 2.265 201 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 201 E C 1.606 178.212 176.600 0.010 0.000 0.996 201 E CA 0.852 57.284 56.400 0.053 0.000 0.832 201 E CB 0.238 30.009 29.700 0.119 0.000 0.756 201 E HN 0.390 nan 8.360 nan 0.000 0.491 202 Q N 0.363 120.112 119.800 -0.084 0.000 2.246 202 Q HA 0.111 4.450 4.340 -0.002 0.000 0.202 202 Q C -0.423 175.447 176.000 -0.217 0.000 0.883 202 Q CA 0.117 55.841 55.803 -0.132 0.000 0.952 202 Q CB 0.662 29.281 28.738 -0.198 0.000 1.078 202 Q HN 0.099 nan 8.270 nan 0.000 0.493 203 R N 0.325 120.702 120.500 -0.205 0.000 2.460 203 R HA 0.291 4.630 4.340 -0.002 0.000 0.303 203 R C -0.031 176.221 176.300 -0.079 0.000 0.968 203 R CA -0.572 55.421 56.100 -0.178 0.000 0.889 203 R CB 1.210 31.398 30.300 -0.188 0.000 1.123 203 R HN -0.234 nan 8.270 nan 0.000 0.455 204 K N 2.583 122.948 120.400 -0.058 0.000 2.485 204 K HA 0.059 4.377 4.320 -0.002 0.000 0.277 204 K C -1.447 175.143 176.600 -0.017 0.000 0.990 204 K CA -0.594 55.677 56.287 -0.026 0.000 0.994 204 K CB 0.102 32.591 32.500 -0.018 0.000 0.906 204 K HN 0.550 nan 8.250 nan 0.000 0.488 205 P HA 0.209 nan 4.420 nan 0.000 0.253 205 P C -0.731 176.573 177.300 0.006 0.000 1.459 205 P CA -0.136 62.966 63.100 0.002 0.000 0.908 205 P CB -0.807 30.898 31.700 0.008 0.000 1.470 206 c N 0.927 119.529 118.600 0.003 0.000 4.365 206 c HA -0.117 4.451 4.570 -0.002 0.000 0.299 206 c C 1.040 175.143 174.090 0.022 0.000 1.409 206 c CA 1.100 57.435 56.329 0.011 0.000 2.007 206 c CB -2.996 39.521 42.510 0.012 0.000 1.264 206 c HN 0.526 nan 8.230 nan 0.000 0.777 207 D N -0.546 119.870 120.400 0.026 0.000 2.440 207 D HA 0.189 4.827 4.640 -0.002 0.000 0.216 207 D C 0.544 176.871 176.300 0.044 0.000 1.150 207 D CA 0.720 54.740 54.000 0.033 0.000 0.832 207 D CB -0.014 40.805 40.800 0.031 0.000 0.992 207 D HN 0.686 nan 8.370 nan 0.000 0.502 208 T N -2.623 111.961 114.554 0.049 0.000 2.950 208 T HA 0.695 5.044 4.350 -0.002 0.000 0.288 208 T C -0.240 174.499 174.700 0.064 0.000 1.035 208 T CA -0.966 61.173 62.100 0.065 0.000 1.028 208 T CB 2.373 71.290 68.868 0.082 0.000 1.109 208 T HN 0.092 nan 8.240 nan 0.000 0.514 209 M N 1.530 121.171 119.600 0.068 0.000 2.371 209 M HA 0.444 4.922 4.480 -0.002 0.000 0.287 209 M C -1.432 174.907 176.300 0.064 0.000 1.149 209 M CA -0.737 54.601 55.300 0.064 0.000 0.929 209 M CB 2.294 34.923 32.600 0.048 0.000 1.683 209 M HN 0.879 nan 8.290 nan 0.000 0.470 210 K N 3.951 124.393 120.400 0.070 0.000 2.276 210 K HA 0.606 4.925 4.320 -0.002 0.000 0.283 210 K C -1.264 175.358 176.600 0.036 0.000 1.044 210 K CA -0.532 55.789 56.287 0.058 0.000 0.944 210 K CB 0.836 33.381 32.500 0.074 0.000 1.012 210 K HN 0.529 nan 8.250 nan 0.000 0.472 211 V N 0.576 120.502 119.914 0.019 0.000 2.876 211 V HA 0.907 5.026 4.120 -0.002 0.000 0.312 211 V C -0.003 176.090 176.094 -0.001 0.000 1.085 211 V CA 0.013 62.318 62.300 0.008 0.000 0.945 211 V CB 0.849 32.673 31.823 0.002 0.000 1.017 211 V HN 1.092 nan 8.190 nan 0.000 0.428 212 G N 1.708 110.508 108.800 -0.000 0.000 2.781 212 G HA2 0.377 4.335 3.960 -0.002 0.000 0.683 212 G HA3 0.377 4.335 3.960 -0.002 0.000 0.683 212 G C 0.175 175.074 174.900 -0.002 0.000 1.390 212 G CA -0.089 45.011 45.100 0.000 0.000 0.850 212 G HN 2.180 nan 8.290 nan 0.000 0.557 213 G N -0.081 108.720 108.800 0.002 0.000 2.572 213 G HA2 0.494 4.452 3.960 -0.002 0.000 0.261 213 G HA3 0.494 4.452 3.960 -0.002 0.000 0.261 213 G C 0.271 175.157 174.900 -0.023 0.000 1.197 213 G CA -0.075 45.020 45.100 -0.008 0.000 0.870 213 G HN 0.857 nan 8.290 nan 0.000 0.548 214 N N -0.445 118.224 118.700 -0.052 0.000 2.479 214 N HA 0.069 4.808 4.740 -0.002 0.000 0.257 214 N C 1.393 176.837 175.510 -0.109 0.000 1.232 214 N CA -0.328 52.661 53.050 -0.102 0.000 0.920 214 N CB 1.401 39.811 38.487 -0.129 0.000 1.105 214 N HN 0.327 nan 8.380 nan 0.000 0.444 215 L N -0.301 120.787 121.223 -0.224 0.000 2.477 215 L HA 0.091 4.429 4.340 -0.002 0.000 0.220 215 L C 0.380 177.048 176.870 -0.337 0.000 1.106 215 L CA 0.522 55.195 54.840 -0.278 0.000 0.851 215 L CB -0.247 41.423 42.059 -0.648 0.000 0.994 215 L HN 0.616 nan 8.230 nan 0.000 0.462 216 D N -2.072 118.080 120.400 -0.412 0.000 2.752 216 D HA 0.321 4.959 4.640 -0.002 0.000 0.313 216 D C -0.932 175.226 176.300 -0.236 0.000 1.225 216 D CA -0.542 53.272 54.000 -0.310 0.000 0.976 216 D CB 1.670 42.182 40.800 -0.479 0.000 1.443 216 D HN -0.288 nan 8.370 nan 0.000 0.515 217 S N -0.804 114.785 115.700 -0.186 0.000 2.614 217 S HA 0.646 5.115 4.470 -0.002 0.000 0.288 217 S C -0.701 173.779 174.600 -0.199 0.000 1.137 217 S CA -0.865 57.226 58.200 -0.182 0.000 0.992 217 S CB 1.540 64.660 63.200 -0.132 0.000 1.026 217 S HN 0.421 nan 8.310 nan 0.000 0.486 218 K N 0.606 120.853 120.400 -0.256 0.000 2.430 218 K HA 0.819 5.138 4.320 -0.002 0.000 0.268 218 K C -0.512 175.866 176.600 -0.370 0.000 1.043 218 K CA -1.175 54.938 56.287 -0.290 0.000 0.899 218 K CB 2.022 34.339 32.500 -0.305 0.000 1.472 218 K HN 0.653 nan 8.250 nan 0.000 0.451 219 G N 0.242 108.796 108.800 -0.410 0.000 2.659 219 G HA2 0.552 4.511 3.960 -0.002 0.000 0.296 219 G HA3 0.552 4.511 3.960 -0.002 0.000 0.296 219 G C -1.858 172.729 174.900 -0.521 0.000 1.369 219 G CA -0.394 44.418 45.100 -0.480 0.000 0.937 219 G HN 0.245 nan 8.290 nan 0.000 0.485 220 Y N -0.012 119.966 120.300 -0.537 0.000 2.323 220 Y HA 0.677 5.226 4.550 -0.002 0.000 0.331 220 Y C 0.929 176.384 175.900 -0.741 0.000 1.092 220 Y CA -0.682 57.033 58.100 -0.642 0.000 1.150 220 Y CB 2.079 40.043 38.460 -0.828 0.000 1.200 220 Y HN 0.710 nan 8.280 nan 0.000 0.472 221 G N 2.063 110.812 108.800 -0.085 0.000 2.605 221 G HA2 0.653 4.612 3.960 -0.002 0.000 0.296 221 G HA3 0.653 4.612 3.960 -0.002 0.000 0.296 221 G C -1.370 173.894 174.900 0.605 0.000 1.304 221 G CA -0.998 44.251 45.100 0.247 0.000 0.941 221 G HN 0.548 nan 8.290 nan 0.000 0.475 222 I N 1.089 121.986 120.570 0.545 0.000 2.395 222 I HA 0.478 4.647 4.170 -0.002 0.000 0.289 222 I C 0.653 176.876 176.117 0.177 0.000 1.023 222 I CA -0.369 61.129 61.300 0.330 0.000 1.350 222 I CB 1.572 39.697 38.000 0.207 0.000 1.409 222 I HN 0.515 nan 8.210 nan 0.000 0.507 223 A N 4.781 127.596 122.820 -0.009 0.000 2.355 223 A HA 0.877 5.196 4.320 -0.002 0.000 0.324 223 A C -0.220 177.233 177.584 -0.218 0.000 1.117 223 A CA -0.431 51.428 52.037 -0.297 0.000 0.785 223 A CB 1.385 20.029 19.000 -0.593 0.000 1.254 223 A HN 0.727 nan 8.150 nan 0.000 0.453 224 T N -0.473 113.931 114.554 -0.249 0.000 2.896 224 T HA 0.746 5.095 4.350 -0.002 0.000 0.297 224 T C -3.197 171.371 174.700 -0.220 0.000 1.108 224 T CA -2.093 59.893 62.100 -0.191 0.000 1.004 224 T CB 1.453 70.241 68.868 -0.133 0.000 1.159 224 T HN 0.302 nan 8.240 nan 0.000 0.499 225 P HA 0.190 nan 4.420 nan 0.000 0.267 225 P C -0.376 176.823 177.300 -0.168 0.000 1.200 225 P CA -0.448 62.537 63.100 -0.192 0.000 0.772 225 P CB 0.378 31.986 31.700 -0.153 0.000 0.855 226 K N 2.118 122.411 120.400 -0.178 0.000 2.484 226 K HA 0.206 4.525 4.320 -0.002 0.000 0.280 226 K C 1.172 177.712 176.600 -0.101 0.000 1.013 226 K CA 1.018 57.221 56.287 -0.140 0.000 1.029 226 K CB -0.745 31.669 32.500 -0.143 0.000 0.902 226 K HN 0.761 nan 8.250 nan 0.000 0.481 227 G N 2.182 110.935 108.800 -0.079 0.000 2.162 227 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 227 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 227 G C 0.094 174.960 174.900 -0.056 0.000 0.976 227 G CA 0.516 45.581 45.100 -0.058 0.000 0.655 227 G HN 0.716 nan 8.290 nan 0.000 0.533 228 S N -0.082 115.575 115.700 -0.071 0.000 2.549 228 S HA 0.589 5.058 4.470 -0.002 0.000 0.283 228 S C 1.840 176.410 174.600 -0.050 0.000 1.320 228 S CA 0.948 59.108 58.200 -0.068 0.000 1.058 228 S CB 0.912 64.058 63.200 -0.090 0.000 0.882 228 S HN 1.545 nan 8.310 nan 0.000 0.498 229 S N 4.158 119.833 115.700 -0.041 0.000 2.555 229 S HA 0.118 4.587 4.470 -0.002 0.000 0.230 229 S C 1.560 176.148 174.600 -0.019 0.000 0.978 229 S CA 0.399 58.584 58.200 -0.025 0.000 0.934 229 S CB -0.405 nan 63.200 nan 0.000 0.766 229 S HN 0.800 nan 8.310 nan 0.000 0.533 230 L N 0.347 121.546 121.223 -0.039 0.000 2.313 230 L HA 0.040 4.379 4.340 -0.002 0.000 0.214 230 L C 2.558 179.425 176.870 -0.005 0.000 1.119 230 L CA 0.732 55.553 54.840 -0.032 0.000 0.809 230 L CB -0.492 41.505 42.059 -0.103 0.000 0.933 230 L HN 0.478 nan 8.230 nan 0.000 0.449 231 G N 0.022 108.810 108.800 -0.020 0.000 2.440 231 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.218 231 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.218 231 G C 1.369 176.279 174.900 0.017 0.000 1.154 231 G CA 0.952 46.047 45.100 -0.009 0.000 0.767 231 G HN 0.435 nan 8.290 nan 0.000 0.552 232 N N 1.081 119.791 118.700 0.017 0.000 2.106 232 N HA -0.088 4.650 4.740 -0.002 0.000 0.188 232 N C 2.578 178.111 175.510 0.038 0.000 1.029 232 N CA 1.353 54.418 53.050 0.025 0.000 0.848 232 N CB -0.201 38.297 38.487 0.020 0.000 1.007 232 N HN 0.237 nan 8.380 nan 0.000 0.423 233 A N 0.985 123.836 122.820 0.051 0.000 1.902 233 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 233 A C 2.509 180.139 177.584 0.077 0.000 1.181 233 A CA 1.300 53.379 52.037 0.069 0.000 0.623 233 A CB -0.807 18.252 19.000 0.098 0.000 0.818 233 A HN 0.218 nan 8.150 nan 0.000 0.443 234 V N 0.731 120.697 119.914 0.087 0.000 2.295 234 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 234 V C 2.456 178.589 176.094 0.065 0.000 1.049 234 V CA 2.377 64.731 62.300 0.090 0.000 1.024 234 V CB -1.087 30.789 31.823 0.088 0.000 0.648 234 V HN 0.754 nan 8.190 nan 0.000 0.447 235 N N 0.287 119.023 118.700 0.059 0.000 2.069 235 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 235 N C 1.663 177.195 175.510 0.037 0.000 1.031 235 N CA 1.742 54.826 53.050 0.056 0.000 0.852 235 N CB -0.327 38.190 38.487 0.050 0.000 1.018 235 N HN 0.447 nan 8.380 nan 0.000 0.423 236 L N -0.407 120.833 121.223 0.029 0.000 2.083 236 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 236 L C 2.424 179.285 176.870 -0.015 0.000 1.083 236 L CA 1.122 55.970 54.840 0.013 0.000 0.752 236 L CB -0.643 41.428 42.059 0.020 0.000 0.899 236 L HN 0.240 nan 8.230 nan 0.000 0.433 237 A N -0.157 122.653 122.820 -0.017 0.000 1.902 237 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 237 A C 2.352 179.868 177.584 -0.113 0.000 1.181 237 A CA 1.664 53.643 52.037 -0.096 0.000 0.623 237 A CB -0.778 18.196 19.000 -0.042 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.106 120.006 119.914 -0.024 0.000 2.343 238 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 238 V C 2.578 178.676 176.094 0.007 0.000 1.051 238 V CA 2.030 64.341 62.300 0.018 0.000 1.036 238 V CB -0.801 31.083 31.823 0.100 0.000 0.654 238 V HN 0.567 nan 8.190 nan 0.000 0.451 239 L N -0.264 120.960 121.223 0.001 0.000 2.046 239 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 239 L C 2.574 179.427 176.870 -0.027 0.000 1.077 239 L CA 2.065 56.904 54.840 -0.002 0.000 0.747 239 L CB -0.621 41.439 42.059 0.002 0.000 0.896 239 L HN 0.296 nan 8.230 nan 0.000 0.432 240 K N 0.596 120.955 120.400 -0.068 0.000 2.002 240 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 240 K C 2.153 178.687 176.600 -0.110 0.000 1.048 240 K CA 1.413 57.640 56.287 -0.100 0.000 0.930 240 K CB -0.154 32.240 32.500 -0.176 0.000 0.714 240 K HN 0.186 nan 8.250 nan 0.000 0.438 241 L N 0.569 121.700 121.223 -0.153 0.000 2.079 241 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 241 L C 2.712 179.570 176.870 -0.019 0.000 1.081 241 L CA 1.362 56.141 54.840 -0.101 0.000 0.752 241 L CB -0.587 41.409 42.059 -0.104 0.000 0.896 241 L HN 0.327 nan 8.230 nan 0.000 0.433 242 S N -0.053 115.649 115.700 0.003 0.000 2.348 242 S HA -0.215 4.253 4.470 -0.002 0.000 0.221 242 S C 1.859 176.469 174.600 0.016 0.000 1.033 242 S CA 1.554 59.773 58.200 0.031 0.000 1.010 242 S CB -0.109 63.114 63.200 0.038 0.000 0.891 242 S HN 0.450 nan 8.310 nan 0.000 0.442 243 E N 0.201 120.402 120.200 0.002 0.000 2.204 243 E HA -0.091 4.257 4.350 -0.002 0.000 0.194 243 E C 2.191 178.794 176.600 0.005 0.000 0.989 243 E CA 0.840 57.242 56.400 0.003 0.000 0.824 243 E CB -0.073 29.626 29.700 -0.002 0.000 0.756 243 E HN 0.654 nan 8.360 nan 0.000 0.477 244 Q N -0.825 118.976 119.800 0.001 0.000 2.451 244 Q HA 0.037 4.375 4.340 -0.002 0.000 0.206 244 Q C 1.033 177.044 176.000 0.018 0.000 0.947 244 Q CA 0.491 56.300 55.803 0.010 0.000 0.937 244 Q CB 0.751 29.494 28.738 0.010 0.000 1.025 244 Q HN 0.398 nan 8.270 nan 0.000 0.511 245 G N 0.818 109.631 108.800 0.022 0.000 2.157 245 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 245 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 245 G C 0.551 175.476 174.900 0.043 0.000 0.979 245 G CA 0.270 45.389 45.100 0.032 0.000 0.650 245 G HN 0.380 nan 8.290 nan 0.000 0.529 246 L N 0.410 121.654 121.223 0.036 0.000 2.093 246 L HA 0.147 4.485 4.340 -0.002 0.000 0.208 246 L C 2.743 179.646 176.870 0.055 0.000 1.085 246 L CA 2.371 57.233 54.840 0.037 0.000 0.755 246 L CB -0.724 41.345 42.059 0.017 0.000 0.904 246 L HN 0.479 nan 8.230 nan 0.000 0.435 247 L N -0.309 120.959 121.223 0.076 0.000 2.083 247 L HA -0.231 4.107 4.340 -0.002 0.000 0.209 247 L C 2.345 179.329 176.870 0.191 0.000 1.083 247 L CA 1.281 56.211 54.840 0.150 0.000 0.752 247 L CB -0.766 41.412 42.059 0.198 0.000 0.899 247 L HN 0.252 nan 8.230 nan 0.000 0.433 248 D N 0.690 121.167 120.400 0.129 0.000 2.117 248 D HA -0.169 4.469 4.640 -0.002 0.000 0.197 248 D C 2.459 178.842 176.300 0.139 0.000 0.987 248 D CA 1.863 55.934 54.000 0.118 0.000 0.829 248 D CB -0.026 40.817 40.800 0.071 0.000 0.961 248 D HN 0.318 nan 8.370 nan 0.000 0.460 249 K N 0.902 121.371 120.400 0.114 0.000 2.063 249 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 249 K C 2.136 178.834 176.600 0.163 0.000 1.048 249 K CA 0.877 57.230 56.287 0.110 0.000 0.928 249 K CB -1.043 31.500 32.500 0.072 0.000 0.713 249 K HN 0.012 nan 8.250 nan 0.000 0.442 250 L N 0.579 121.916 121.223 0.190 0.000 2.093 250 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 250 L C 2.573 179.805 176.870 0.602 0.000 1.085 250 L CA 2.109 57.121 54.840 0.287 0.000 0.755 250 L CB -0.516 41.532 42.059 -0.019 0.000 0.904 250 L HN 0.511 nan 8.230 nan 0.000 0.435 251 K N -0.141 120.590 120.400 0.552 0.000 2.026 251 K HA -0.214 4.104 4.320 -0.002 0.000 0.208 251 K C 2.002 178.891 176.600 0.482 0.000 1.048 251 K CA 1.746 58.298 56.287 0.442 0.000 0.929 251 K CB -0.312 32.230 32.500 0.070 0.000 0.713 251 K HN 0.258 nan 8.250 nan 0.000 0.439 252 N N 0.544 119.464 118.700 0.366 0.000 2.104 252 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 252 N C 1.620 177.325 175.510 0.325 0.000 1.024 252 N CA 1.707 54.990 53.050 0.388 0.000 0.853 252 N CB -0.093 38.536 38.487 0.237 0.000 1.008 252 N HN 0.301 nan 8.380 nan 0.000 0.424 253 K N -0.841 119.686 120.400 0.212 0.000 2.009 253 K HA -0.163 4.155 4.320 -0.002 0.000 0.210 253 K C 1.497 178.039 176.600 -0.097 0.000 1.049 253 K CA 1.705 57.970 56.287 -0.037 0.000 0.929 253 K CB -0.321 32.050 32.500 -0.217 0.000 0.714 253 K HN 0.331 nan 8.250 nan 0.000 0.440 254 W N -0.925 120.574 121.300 0.332 0.000 2.737 254 W HA 0.056 4.715 4.660 -0.002 0.000 0.262 254 W C 1.933 178.531 176.519 0.132 0.000 1.282 254 W CA -0.394 57.085 57.345 0.223 0.000 1.386 254 W CB 0.049 29.636 29.460 0.211 0.000 1.099 254 W HN 0.203 nan 8.180 nan 0.000 0.621 255 W N -2.178 119.196 121.300 0.124 0.000 2.630 255 W HA -0.023 4.636 4.660 -0.002 0.000 0.275 255 W C 1.325 177.522 176.519 -0.537 0.000 1.192 255 W CA 0.872 58.077 57.345 -0.233 0.000 1.410 255 W CB -0.489 28.647 29.460 -0.539 0.000 1.075 255 W HN -0.067 nan 8.180 nan 0.000 0.581 256 Y N -0.142 120.351 120.300 0.323 0.000 2.594 256 Y HA 0.021 4.570 4.550 -0.002 0.000 0.283 256 Y C 2.064 178.014 175.900 0.084 0.000 1.140 256 Y CA 0.321 58.524 58.100 0.172 0.000 1.261 256 Y CB -0.956 37.597 38.460 0.155 0.000 1.358 256 Y HN -0.286 nan 8.280 nan 0.000 0.513 257 D N 0.750 121.259 120.400 0.182 0.000 2.144 257 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 257 D C 1.060 177.360 176.300 0.001 0.000 0.984 257 D CA 1.445 55.481 54.000 0.060 0.000 0.834 257 D CB -0.150 40.647 40.800 -0.005 0.000 0.955 257 D HN 0.317 nan 8.370 nan 0.000 0.465 258 K N 0.306 120.692 120.400 -0.024 0.000 2.397 258 K HA 0.245 4.564 4.320 -0.002 0.000 0.202 258 K C 0.937 177.521 176.600 -0.026 0.000 1.022 258 K CA -0.293 55.968 56.287 -0.042 0.000 1.141 258 K CB 1.135 33.587 32.500 -0.080 0.000 0.857 258 K HN -0.035 nan 8.250 nan 0.000 0.514 259 G N 1.016 109.807 108.800 -0.015 0.000 2.606 259 G HA2 0.001 3.960 3.960 -0.002 0.000 0.252 259 G HA3 0.001 3.960 3.960 -0.002 0.000 0.252 259 G C 0.014 174.898 174.900 -0.027 0.000 1.206 259 G CA -0.348 44.722 45.100 -0.051 0.000 0.861 259 G HN 0.233 nan 8.290 nan 0.000 0.561 260 E N -0.432 119.738 120.200 -0.049 0.000 2.562 260 E HA 0.106 4.455 4.350 -0.002 0.000 0.214 260 E C 0.486 177.083 176.600 -0.006 0.000 0.979 260 E CA -0.102 56.281 56.400 -0.029 0.000 1.002 260 E CB 0.745 30.415 29.700 -0.049 0.000 1.048 260 E HN 0.345 nan 8.360 nan 0.000 0.488 261 c N 0.810 119.418 118.600 0.012 0.000 3.255 261 c HA 0.454 5.023 4.570 -0.002 0.000 0.282 261 c C 1.126 175.246 174.090 0.050 0.000 1.441 261 c CA -0.089 56.257 56.329 0.028 0.000 1.785 261 c CB -0.508 42.018 42.510 0.027 0.000 2.583 261 c HN 0.593 nan 8.230 nan 0.000 0.615 262 G N 0.000 108.836 108.800 0.060 0.000 5.446 262 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 262 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 262 G CA 0.000 45.140 45.100 0.066 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925