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 3p6r_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP XXXXXXXDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.510 175.510 0.001 0.000 1.280 10 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 10 N CB 0.000 38.487 38.487 0.000 0.000 1.341 11 L N 1.067 122.290 121.223 0.001 0.000 2.357 11 L HA 0.798 5.144 4.340 0.011 0.000 0.273 11 L C 0.772 177.655 176.870 0.021 0.000 1.080 11 L CA -0.945 53.898 54.840 0.006 0.000 0.803 11 L CB 1.187 43.246 42.059 0.001 0.000 1.174 11 L HN 0.635 nan 8.230 nan 0.000 0.443 12 A N 3.611 126.455 122.820 0.039 0.000 2.327 12 A HA 0.655 4.981 4.320 0.011 0.000 0.283 12 A C -2.268 175.359 177.584 0.072 0.000 1.127 12 A CA -1.374 50.700 52.037 0.061 0.000 0.810 12 A CB -0.095 18.957 19.000 0.086 0.000 1.066 12 A HN 0.488 nan 8.150 nan 0.000 0.492 13 P HA 0.161 nan 4.420 nan 0.000 0.271 13 P C -0.498 176.814 177.300 0.019 0.000 1.216 13 P CA -0.347 62.769 63.100 0.026 0.000 0.776 13 P CB 0.575 32.283 31.700 0.013 0.000 0.881 14 L N 6.101 127.306 121.223 -0.030 0.000 2.562 14 L HA 0.200 4.546 4.340 0.011 0.000 0.271 14 L C -2.061 174.684 176.870 -0.208 0.000 1.167 14 L CA -1.370 53.386 54.840 -0.141 0.000 0.917 14 L CB -0.791 41.164 42.059 -0.175 0.000 1.187 14 L HN 0.284 nan 8.230 nan 0.000 0.482 15 P HA 0.148 nan 4.420 nan 0.000 0.268 15 P C -2.176 174.944 177.300 -0.300 0.000 1.204 15 P CA -1.018 61.927 63.100 -0.260 0.000 0.768 15 P CB 0.172 31.684 31.700 -0.312 0.000 0.842 16 P HA -0.191 nan 4.420 nan 0.000 0.219 16 P C 1.215 178.472 177.300 -0.073 0.000 1.146 16 P CA 1.346 64.396 63.100 -0.083 0.000 0.808 16 P CB -0.462 31.231 31.700 -0.011 0.000 0.779 17 H N -1.582 117.424 119.070 -0.107 0.000 2.559 17 H HA 0.066 4.628 4.556 0.011 0.000 0.273 17 H C -0.148 175.138 175.328 -0.070 0.000 1.000 17 H CA 0.389 56.402 56.048 -0.059 0.000 1.195 17 H CB -0.618 29.138 29.762 -0.010 0.000 1.368 17 H HN -0.058 nan 8.280 nan 0.000 0.592 18 V N 5.296 124.834 119.914 -0.626 0.000 2.350 18 V HA 0.230 4.357 4.120 0.011 0.000 0.276 18 V C -1.978 173.924 176.094 -0.320 0.000 1.028 18 V CA -1.662 60.275 62.300 -0.606 0.000 0.860 18 V CB 1.562 32.634 31.823 -1.251 0.000 0.990 18 V HN 0.246 nan 8.190 nan 0.000 0.453 19 P HA 0.220 nan 4.420 nan 0.000 0.275 19 P C 0.620 177.847 177.300 -0.122 0.000 1.227 19 P CA -0.164 62.892 63.100 -0.073 0.000 0.781 19 P CB 1.279 32.993 31.700 0.023 0.000 0.906 20 E N 1.087 121.264 120.200 -0.039 0.000 2.160 20 E HA -0.225 4.131 4.350 0.011 0.000 0.195 20 E C 1.679 178.271 176.600 -0.013 0.000 0.991 20 E CA 1.082 57.458 56.400 -0.040 0.000 0.810 20 E CB -0.281 29.412 29.700 -0.012 0.000 0.742 20 E HN 0.666 nan 8.360 nan 0.000 0.466 21 H N -0.026 119.057 119.070 0.022 0.000 2.559 21 H HA -0.011 4.552 4.556 0.011 0.000 0.273 21 H C 1.494 176.931 175.328 0.182 0.000 1.000 21 H CA 0.595 56.681 56.048 0.064 0.000 1.195 21 H CB -0.104 29.699 29.762 0.068 0.000 1.368 21 H HN 0.186 nan 8.280 nan 0.000 0.592 22 L N 1.368 122.476 121.223 -0.191 0.000 2.667 22 L HA 0.210 4.557 4.340 0.011 0.000 0.232 22 L C 0.010 177.060 176.870 0.300 0.000 1.138 22 L CA -0.243 54.646 54.840 0.082 0.000 0.921 22 L CB 0.902 42.968 42.059 0.013 0.000 1.180 22 L HN -0.016 nan 8.230 nan 0.000 0.487 23 V N 0.800 120.791 119.914 0.127 0.000 2.368 23 V HA 0.232 4.359 4.120 0.011 0.000 0.266 23 V C -0.524 175.520 176.094 -0.083 0.000 1.045 23 V CA 0.075 62.431 62.300 0.094 0.000 0.899 23 V CB 0.596 32.414 31.823 -0.009 0.000 1.006 23 V HN 0.044 nan 8.190 nan 0.000 0.470 24 F N 2.476 122.446 119.950 0.033 0.000 2.553 24 F HA 0.401 4.935 4.527 0.012 0.000 0.335 24 F C 0.448 176.251 175.800 0.004 0.000 1.148 24 F CA -0.827 57.186 58.000 0.021 0.000 0.963 24 F CB 1.769 40.782 39.000 0.021 0.000 1.217 24 F HN 0.403 nan 8.300 nan 0.000 0.441 25 D N 4.322 124.776 120.400 0.090 0.000 2.801 25 D HA -0.004 4.642 4.640 0.011 0.000 0.232 25 D C -0.263 176.063 176.300 0.043 0.000 1.128 25 D CA 0.179 54.193 54.000 0.023 0.000 1.003 25 D CB -0.176 40.610 40.800 -0.023 0.000 1.110 25 D HN 0.212 nan 8.370 nan 0.000 0.477 26 F N 1.816 121.712 119.950 -0.090 0.000 2.504 26 F HA 0.079 4.612 4.527 0.011 0.000 0.369 26 F C 0.572 176.273 175.800 -0.166 0.000 1.082 26 F CA -0.499 57.413 58.000 -0.147 0.000 1.216 26 F CB 0.736 39.621 39.000 -0.192 0.000 1.108 26 F HN -0.108 nan 8.300 nan 0.000 0.554 27 D N 7.239 127.230 120.400 -0.682 0.000 2.412 27 D HA 0.105 4.752 4.640 0.011 0.000 0.224 27 D C 0.913 176.767 176.300 -0.743 0.000 1.093 27 D CA -0.466 53.253 54.000 -0.469 0.000 0.850 27 D CB 0.989 41.629 40.800 -0.266 0.000 1.046 27 D HN 0.725 nan 8.370 nan 0.000 0.507 28 M N 2.220 121.563 119.600 -0.429 0.000 2.374 28 M HA -0.098 4.388 4.480 0.011 0.000 0.264 28 M C 0.254 176.363 176.300 -0.317 0.000 1.067 28 M CA 1.201 56.267 55.300 -0.389 0.000 1.103 28 M CB -0.216 32.312 32.600 -0.119 0.000 1.402 28 M HN 0.205 nan 8.290 nan 0.000 0.444 29 Y N 0.374 120.654 120.300 -0.035 0.000 2.482 29 Y HA 0.254 4.811 4.550 0.011 0.000 0.270 29 Y C 0.452 176.333 175.900 -0.032 0.000 1.152 29 Y CA 0.002 58.112 58.100 0.017 0.000 1.292 29 Y CB 0.228 38.700 38.460 0.021 0.000 1.070 29 Y HN 0.440 nan 8.280 nan 0.000 0.528 30 N N 0.071 118.745 118.700 -0.043 0.000 2.725 30 N HA 0.143 4.889 4.740 0.011 0.000 0.225 30 N C -3.267 172.107 175.510 -0.226 0.000 1.465 30 N CA -1.389 51.618 53.050 -0.073 0.000 0.830 30 N CB 0.675 39.147 38.487 -0.025 0.000 1.460 30 N HN -0.205 nan 8.380 nan 0.000 0.538 31 P HA 0.139 nan 4.420 nan 0.000 0.275 31 P C 0.810 177.999 177.300 -0.185 0.000 1.228 31 P CA -0.099 62.723 63.100 -0.463 0.000 0.786 31 P CB 1.227 32.620 31.700 -0.513 0.000 0.927 32 S N 1.323 116.935 115.700 -0.147 0.000 2.423 32 S HA -0.087 4.389 4.470 0.011 0.000 0.231 32 S C 1.049 175.644 174.600 -0.008 0.000 1.014 32 S CA 0.729 58.894 58.200 -0.058 0.000 0.965 32 S CB -0.733 62.443 63.200 -0.040 0.000 0.785 32 S HN 0.392 nan 8.310 nan 0.000 0.495 33 N N 1.164 119.874 118.700 0.017 0.000 2.327 33 N HA 0.251 4.997 4.740 0.011 0.000 0.231 33 N C 0.855 176.409 175.510 0.073 0.000 1.130 33 N CA -0.082 52.997 53.050 0.049 0.000 0.845 33 N CB 0.473 38.999 38.487 0.066 0.000 1.073 33 N HN 0.285 nan 8.380 nan 0.000 0.496 34 L N 1.212 122.475 121.223 0.068 0.000 2.127 34 L HA -0.165 4.182 4.340 0.011 0.000 0.211 34 L C 2.207 179.133 176.870 0.094 0.000 1.089 34 L CA 1.655 56.563 54.840 0.112 0.000 0.757 34 L CB -0.831 41.290 42.059 0.103 0.000 0.899 34 L HN 0.209 nan 8.230 nan 0.000 0.434 35 S N -1.029 114.702 115.700 0.052 0.000 2.447 35 S HA -0.044 4.432 4.470 0.011 0.000 0.233 35 S C 1.941 176.549 174.600 0.013 0.000 1.006 35 S CA 0.603 58.816 58.200 0.021 0.000 0.957 35 S CB -0.763 62.446 63.200 0.015 0.000 0.773 35 S HN 0.460 nan 8.310 nan 0.000 0.507 36 A N 1.103 123.949 122.820 0.043 0.000 2.235 36 A HA 0.549 4.875 4.320 0.011 0.000 0.208 36 A C 1.247 178.878 177.584 0.078 0.000 1.172 36 A CA 0.449 52.518 52.037 0.052 0.000 0.786 36 A CB -1.088 17.950 19.000 0.063 0.000 0.804 36 A HN 1.641 nan 8.150 nan 0.000 0.479 37 G N -2.229 106.628 108.800 0.095 0.000 2.576 37 G HA2 0.107 4.073 3.960 0.011 0.000 0.686 37 G HA3 0.107 4.073 3.960 0.011 0.000 0.686 37 G C 0.519 175.625 174.900 0.343 0.000 1.242 37 G CA 0.016 45.246 45.100 0.216 0.000 0.819 37 G HN 1.307 nan 8.290 nan 0.000 0.655 38 V N -1.387 118.845 119.914 0.530 0.000 2.307 38 V HA -0.084 4.043 4.120 0.011 0.000 0.245 38 V C 2.481 178.775 176.094 0.334 0.000 1.045 38 V CA 2.729 65.282 62.300 0.421 0.000 1.024 38 V CB -0.971 31.071 31.823 0.365 0.000 0.651 38 V HN 0.733 nan 8.190 nan 0.000 0.449 39 Q N 0.618 120.504 119.800 0.143 0.000 2.079 39 Q HA -0.117 4.230 4.340 0.011 0.000 0.200 39 Q C 2.173 178.258 176.000 0.141 0.000 0.974 39 Q CA 2.057 57.893 55.803 0.056 0.000 0.840 39 Q CB -0.507 28.165 28.738 -0.110 0.000 0.898 39 Q HN 0.761 nan 8.270 nan 0.000 0.430 40 E N 0.445 120.727 120.200 0.138 0.000 2.085 40 E HA -0.198 4.158 4.350 0.011 0.000 0.194 40 E C 1.836 178.538 176.600 0.170 0.000 0.994 40 E CA 1.429 57.904 56.400 0.126 0.000 0.801 40 E CB -0.414 29.354 29.700 0.112 0.000 0.743 40 E HN 0.417 nan 8.360 nan 0.000 0.453 41 A N -0.280 122.681 122.820 0.235 0.000 1.933 41 A HA -0.160 4.167 4.320 0.011 0.000 0.218 41 A C 1.777 179.537 177.584 0.295 0.000 1.175 41 A CA 1.272 53.452 52.037 0.239 0.000 0.628 41 A CB -0.879 18.265 19.000 0.241 0.000 0.814 41 A HN 0.368 nan 8.150 nan 0.000 0.444 42 W N -0.471 120.931 121.300 0.170 0.000 2.476 42 W HA 0.183 4.850 4.660 0.012 0.000 0.281 42 W C 2.569 179.065 176.519 -0.038 0.000 1.230 42 W CA 0.906 58.317 57.345 0.110 0.000 1.287 42 W CB -0.207 29.288 29.460 0.058 0.000 1.108 42 W HN 0.339 nan 8.180 nan 0.000 0.567 43 A N -0.182 122.754 122.820 0.194 0.000 2.178 43 A HA -0.092 4.235 4.320 0.011 0.000 0.218 43 A C 1.977 179.574 177.584 0.023 0.000 1.157 43 A CA 1.347 53.426 52.037 0.070 0.000 0.689 43 A CB -0.880 18.147 19.000 0.046 0.000 0.787 43 A HN 0.130 nan 8.150 nan 0.000 0.465 44 V N -0.142 119.797 119.914 0.042 0.000 2.568 44 V HA -0.215 3.911 4.120 0.011 0.000 0.253 44 V C 2.185 178.248 176.094 -0.051 0.000 1.072 44 V CA 1.988 64.302 62.300 0.023 0.000 1.084 44 V CB -0.426 31.447 31.823 0.084 0.000 0.676 44 V HN 0.656 nan 8.190 nan 0.000 0.469 45 L N -0.692 120.449 121.223 -0.137 0.000 2.456 45 L HA -0.118 4.229 4.340 0.011 0.000 0.224 45 L C 2.157 178.920 176.870 -0.178 0.000 1.148 45 L CA 1.153 55.853 54.840 -0.234 0.000 0.825 45 L CB -0.299 41.537 42.059 -0.371 0.000 0.937 45 L HN 0.421 nan 8.230 nan 0.000 0.450 46 Q N -0.737 118.997 119.800 -0.110 0.000 2.219 46 Q HA 0.122 4.468 4.340 0.011 0.000 0.209 46 Q C -0.121 175.835 176.000 -0.074 0.000 0.854 46 Q CA -0.195 55.553 55.803 -0.091 0.000 0.960 46 Q CB 0.634 29.334 28.738 -0.063 0.000 1.116 46 Q HN 0.471 nan 8.270 nan 0.000 0.500 47 E N 0.901 121.061 120.200 -0.067 0.000 2.415 47 E HA -0.037 4.319 4.350 0.011 0.000 0.262 47 E C 0.845 177.411 176.600 -0.056 0.000 1.038 47 E CA 0.314 56.687 56.400 -0.044 0.000 0.921 47 E CB 0.806 30.496 29.700 -0.017 0.000 0.950 47 E HN 0.182 nan 8.360 nan 0.000 0.438 48 S N 2.209 117.889 115.700 -0.033 0.000 2.442 48 S HA -0.189 4.287 4.470 0.011 0.000 0.236 48 S C 1.278 175.863 174.600 -0.026 0.000 1.007 48 S CA 1.155 59.336 58.200 -0.032 0.000 0.965 48 S CB -0.217 62.972 63.200 -0.017 0.000 0.773 48 S HN 0.656 nan 8.310 nan 0.000 0.504 49 N N 1.414 120.108 118.700 -0.009 0.000 2.461 49 N HA -0.001 4.746 4.740 0.011 0.000 0.188 49 N C -0.111 175.380 175.510 -0.032 0.000 1.134 49 N CA 0.144 53.210 53.050 0.026 0.000 0.878 49 N CB -0.255 38.284 38.487 0.087 0.000 0.972 49 N HN 0.360 nan 8.380 nan 0.000 0.456 50 V N 2.563 122.374 119.914 -0.171 0.000 2.370 50 V HA 0.335 4.462 4.120 0.011 0.000 0.279 50 V C -2.005 173.907 176.094 -0.303 0.000 1.029 50 V CA -1.579 60.450 62.300 -0.453 0.000 0.870 50 V CB 1.175 32.694 31.823 -0.506 0.000 0.984 50 V HN 0.047 nan 8.190 nan 0.000 0.451 51 P HA 0.142 nan 4.420 nan 0.000 0.271 51 P C 0.283 177.498 177.300 -0.143 0.000 1.233 51 P CA -0.244 62.780 63.100 -0.127 0.000 0.789 51 P CB 0.663 32.346 31.700 -0.028 0.000 0.951 52 D N -0.570 119.763 120.400 -0.112 0.000 2.263 52 D HA -0.018 4.628 4.640 0.011 0.000 0.208 52 D C 0.251 176.490 176.300 -0.101 0.000 0.971 52 D CA 1.379 55.297 54.000 -0.137 0.000 0.867 52 D CB -0.138 40.544 40.800 -0.196 0.000 0.929 52 D HN 0.048 nan 8.370 nan 0.000 0.492 53 L N 0.400 121.598 121.223 -0.041 0.000 2.482 53 L HA 0.323 4.670 4.340 0.011 0.000 0.269 53 L C -0.925 176.062 176.870 0.195 0.000 0.967 53 L CA -0.964 53.917 54.840 0.068 0.000 0.851 53 L CB 1.803 43.881 42.059 0.030 0.000 1.242 53 L HN -0.159 nan 8.230 nan 0.000 0.404 54 V N 1.437 121.509 119.914 0.263 0.000 3.046 54 V HA 0.694 4.821 4.120 0.011 0.000 0.316 54 V C -1.279 175.087 176.094 0.453 0.000 1.104 54 V CA -0.750 61.746 62.300 0.326 0.000 1.006 54 V CB 2.165 34.065 31.823 0.129 0.000 1.058 54 V HN 0.899 nan 8.190 nan 0.000 0.440 55 W N 2.048 123.396 121.300 0.081 0.000 2.529 55 W HA 0.650 5.316 4.660 0.011 0.000 0.321 55 W C -0.806 175.608 176.519 -0.176 0.000 1.047 55 W CA -0.212 56.984 57.345 -0.248 0.000 1.216 55 W CB 1.935 31.026 29.460 -0.616 0.000 1.357 55 W HN 0.872 nan 8.180 nan 0.000 0.489 56 T N 5.138 119.269 114.554 -0.705 0.000 2.859 56 T HA 0.369 4.726 4.350 0.011 0.000 0.281 56 T C 0.991 175.267 174.700 -0.706 0.000 1.005 56 T CA -0.425 61.366 62.100 -0.515 0.000 1.025 56 T CB 1.144 69.755 68.868 -0.428 0.000 0.977 56 T HN 0.624 nan 8.240 nan 0.000 0.458 57 R N 1.867 122.228 120.500 -0.232 0.000 2.297 57 R HA 0.192 4.538 4.340 0.011 0.000 0.197 57 R C 0.652 176.887 176.300 -0.108 0.000 0.943 57 R CA -0.171 55.879 56.100 -0.083 0.000 1.038 57 R CB -0.268 30.067 30.300 0.059 0.000 0.957 57 R HN 0.554 nan 8.270 nan 0.000 0.484 58 C N 1.363 120.573 119.300 -0.150 0.000 2.705 58 C HA 0.075 4.541 4.460 0.011 0.000 0.382 58 C C 0.937 175.918 174.990 -0.015 0.000 1.322 58 C CA -0.353 58.624 59.018 -0.069 0.000 2.290 58 C CB -0.095 27.610 27.740 -0.060 0.000 2.650 58 C HN 0.676 nan 8.230 nan 0.000 0.695 59 N N 0.435 119.174 118.700 0.066 0.000 2.710 59 N HA -0.156 4.590 4.740 0.011 0.000 0.249 59 N C 0.722 176.305 175.510 0.120 0.000 1.059 59 N CA 0.969 54.101 53.050 0.135 0.000 0.720 59 N CB -1.148 37.497 38.487 0.264 0.000 0.983 59 N HN 1.355 nan 8.380 nan 0.000 0.544 60 G N -1.988 106.851 108.800 0.065 0.000 2.234 60 G HA2 0.107 4.074 3.960 0.011 0.000 0.235 60 G HA3 0.107 4.074 3.960 0.011 0.000 0.235 60 G C 0.528 175.460 174.900 0.052 0.000 0.997 60 G CA 0.297 45.438 45.100 0.067 0.000 0.623 60 G HN 1.601 nan 8.290 nan 0.000 0.514 61 G N -0.637 108.118 108.800 -0.074 0.000 3.338 61 G HA2 0.583 4.549 3.960 0.011 0.000 0.686 61 G HA3 0.583 4.549 3.960 0.011 0.000 0.686 61 G C -0.574 173.868 174.900 -0.763 0.000 1.053 61 G CA 0.573 45.440 45.100 -0.389 0.000 0.852 61 G HN 2.786 nan 8.290 nan 0.000 0.545 62 H N -1.528 116.600 119.070 -1.570 0.000 3.037 62 H HA 0.652 5.215 4.556 0.011 0.000 0.336 62 H C -0.529 174.139 175.328 -1.100 0.000 1.323 62 H CA -1.661 53.701 56.048 -1.144 0.000 1.159 62 H CB 0.174 29.718 29.762 -0.365 0.000 1.882 62 H HN 0.651 nan 8.280 nan 0.000 0.535 63 W N 1.281 122.501 121.300 -0.134 0.000 2.150 63 W HA 0.522 5.189 4.660 0.011 0.000 0.341 63 W C -0.168 176.439 176.519 0.147 0.000 1.276 63 W CA -0.441 56.970 57.345 0.110 0.000 1.238 63 W CB 0.607 30.239 29.460 0.287 0.000 1.128 63 W HN 0.425 nan 8.180 nan 0.000 0.581 64 I N 2.614 123.398 120.570 0.356 0.000 2.466 64 I HA 0.435 4.612 4.170 0.011 0.000 0.289 64 I C -0.169 176.044 176.117 0.160 0.000 1.026 64 I CA -1.263 60.167 61.300 0.217 0.000 1.078 64 I CB 1.401 39.448 38.000 0.078 0.000 1.249 64 I HN 0.440 nan 8.210 nan 0.000 0.429 65 A N 3.296 126.175 122.820 0.098 0.000 2.320 65 A HA 0.521 4.847 4.320 0.011 0.000 0.287 65 A C 0.876 178.450 177.584 -0.017 0.000 1.181 65 A CA -0.206 51.847 52.037 0.027 0.000 0.831 65 A CB 0.313 19.310 19.000 -0.005 0.000 1.102 65 A HN 0.872 nan 8.150 nan 0.000 0.513 66 T N -0.345 114.174 114.554 -0.059 0.000 3.001 66 T HA 0.242 4.599 4.350 0.011 0.000 0.251 66 T C 0.608 175.259 174.700 -0.082 0.000 1.040 66 T CA -0.035 62.015 62.100 -0.084 0.000 0.985 66 T CB 0.104 68.893 68.868 -0.133 0.000 1.011 66 T HN 0.503 nan 8.240 nan 0.000 0.509 67 R N 0.464 120.909 120.500 -0.092 0.000 2.670 67 R HA 0.587 4.933 4.340 0.011 0.000 0.289 67 R C 1.523 177.770 176.300 -0.088 0.000 0.965 67 R CA -0.312 55.730 56.100 -0.096 0.000 0.899 67 R CB 1.173 31.397 30.300 -0.125 0.000 1.173 67 R HN 0.226 nan 8.270 nan 0.000 0.456 68 G N 1.336 110.091 108.800 -0.076 0.000 2.547 68 G HA2 -0.359 3.607 3.960 0.011 0.000 0.221 68 G HA3 -0.359 3.607 3.960 0.011 0.000 0.221 68 G C 1.062 175.913 174.900 -0.082 0.000 1.140 68 G CA 1.010 46.066 45.100 -0.072 0.000 0.760 68 G HN 0.653 nan 8.290 nan 0.000 0.583 69 Q N -0.637 119.108 119.800 -0.092 0.000 2.061 69 Q HA -0.098 4.249 4.340 0.011 0.000 0.204 69 Q C 2.539 178.496 176.000 -0.072 0.000 0.984 69 Q CA 1.248 57.001 55.803 -0.084 0.000 0.846 69 Q CB -0.165 28.513 28.738 -0.100 0.000 0.902 69 Q HN 0.421 nan 8.270 nan 0.000 0.421 70 L N 0.255 121.397 121.223 -0.136 0.000 2.072 70 L HA -0.125 4.221 4.340 0.011 0.000 0.205 70 L C 2.208 179.081 176.870 0.004 0.000 1.079 70 L CA 1.211 56.001 54.840 -0.083 0.000 0.752 70 L CB -0.445 41.495 42.059 -0.199 0.000 0.906 70 L HN 0.270 nan 8.230 nan 0.000 0.436 71 I N -0.785 119.753 120.570 -0.053 0.000 2.127 71 I HA -0.361 3.816 4.170 0.011 0.000 0.241 71 I C 2.657 178.785 176.117 0.019 0.000 1.075 71 I CA 1.401 62.659 61.300 -0.069 0.000 1.334 71 I CB -0.296 37.704 38.000 -0.001 0.000 1.040 71 I HN 0.187 nan 8.210 nan 0.000 0.405 72 R N 0.380 120.891 120.500 0.017 0.000 2.083 72 R HA -0.190 4.157 4.340 0.011 0.000 0.237 72 R C 2.259 178.694 176.300 0.225 0.000 1.137 72 R CA 1.594 57.698 56.100 0.007 0.000 0.951 72 R CB -0.365 29.772 30.300 -0.272 0.000 0.851 72 R HN 0.437 nan 8.270 nan 0.000 0.434 73 E N 0.238 120.539 120.200 0.168 0.000 2.051 73 E HA -0.193 4.164 4.350 0.011 0.000 0.192 73 E C 2.051 178.756 176.600 0.175 0.000 0.991 73 E CA 1.262 57.812 56.400 0.250 0.000 0.799 73 E CB -0.088 29.844 29.700 0.386 0.000 0.748 73 E HN 0.389 nan 8.360 nan 0.000 0.449 74 A N 0.302 123.074 122.820 -0.079 0.000 1.930 74 A HA -0.169 4.158 4.320 0.011 0.000 0.217 74 A C 1.799 179.250 177.584 -0.221 0.000 1.175 74 A CA 1.106 52.770 52.037 -0.622 0.000 0.627 74 A CB -0.651 17.550 19.000 -1.332 0.000 0.815 74 A HN 0.257 nan 8.150 nan 0.000 0.443 75 Y N 0.430 120.741 120.300 0.018 0.000 2.293 75 Y HA -0.120 4.437 4.550 0.011 0.000 0.291 75 Y C 2.365 178.383 175.900 0.197 0.000 1.137 75 Y CA 1.324 59.511 58.100 0.145 0.000 1.202 75 Y CB -0.424 38.160 38.460 0.206 0.000 0.990 75 Y HN 0.480 nan 8.280 nan 0.000 0.537 76 E N -0.666 119.744 120.200 0.350 0.000 2.072 76 E HA -0.166 4.191 4.350 0.011 0.000 0.191 76 E C 0.605 177.315 176.600 0.183 0.000 0.985 76 E CA 1.091 57.633 56.400 0.237 0.000 0.801 76 E CB -0.038 29.793 29.700 0.217 0.000 0.750 76 E HN 0.127 nan 8.360 nan 0.000 0.452 77 D N 0.168 120.685 120.400 0.196 0.000 2.713 77 D HA -0.031 4.616 4.640 0.011 0.000 0.229 77 D C 0.354 176.728 176.300 0.122 0.000 1.136 77 D CA -0.297 53.775 54.000 0.120 0.000 1.010 77 D CB -0.318 40.652 40.800 0.284 0.000 1.084 77 D HN 0.266 nan 8.370 nan 0.000 0.495 78 Y N 0.105 120.501 120.300 0.160 0.000 2.574 78 Y HA 0.038 4.594 4.550 0.010 0.000 0.294 78 Y C 1.734 177.647 175.900 0.022 0.000 1.142 78 Y CA 0.316 58.496 58.100 0.133 0.000 1.314 78 Y CB -0.214 38.324 38.460 0.130 0.000 0.991 78 Y HN 0.020 nan 8.280 nan 0.000 0.555 79 R N -0.161 120.162 120.500 -0.295 0.000 2.090 79 R HA -0.049 4.297 4.340 0.011 0.000 0.228 79 R C 1.291 177.329 176.300 -0.436 0.000 1.110 79 R CA 1.739 57.652 56.100 -0.311 0.000 0.973 79 R CB -0.469 29.551 30.300 -0.466 0.000 0.869 79 R HN 0.544 nan 8.270 nan 0.000 0.440 80 H N -1.070 117.760 119.070 -0.399 0.000 2.451 80 H HA 0.110 4.672 4.556 0.010 0.000 0.294 80 H C -0.120 174.813 175.328 -0.658 0.000 1.028 80 H CA 0.493 56.126 56.048 -0.691 0.000 1.349 80 H CB 0.315 29.302 29.762 -1.291 0.000 1.444 80 H HN -0.032 nan 8.280 nan 0.000 0.538 81 F N 1.074 121.012 119.950 -0.020 0.000 2.293 81 F HA 0.304 4.838 4.527 0.011 0.000 0.370 81 F C 0.322 176.157 175.800 0.059 0.000 1.090 81 F CA -0.697 57.300 58.000 -0.005 0.000 1.133 81 F CB 1.113 40.076 39.000 -0.063 0.000 1.360 81 F HN -0.088 nan 8.300 nan 0.000 0.489 82 S N 0.983 116.778 115.700 0.158 0.000 2.586 82 S HA 0.278 4.754 4.470 0.011 0.000 0.274 82 S C 0.986 175.642 174.600 0.093 0.000 1.281 82 S CA -0.546 57.731 58.200 0.128 0.000 1.035 82 S CB 1.065 64.305 63.200 0.066 0.000 0.962 82 S HN 0.511 nan 8.310 nan 0.000 0.512 83 S N 2.976 118.714 115.700 0.063 0.000 2.631 83 S HA 0.094 4.571 4.470 0.011 0.000 0.217 83 S C 1.416 175.962 174.600 -0.089 0.000 0.958 83 S CA -0.190 57.978 58.200 -0.053 0.000 0.920 83 S CB -0.140 62.967 63.200 -0.155 0.000 0.776 83 S HN 0.826 nan 8.310 nan 0.000 0.517 84 E N 0.311 120.489 120.200 -0.037 0.000 2.160 84 E HA -0.131 4.225 4.350 0.011 0.000 0.195 84 E C -0.310 176.237 176.600 -0.087 0.000 0.991 84 E CA 0.732 57.102 56.400 -0.050 0.000 0.810 84 E CB 0.122 29.812 29.700 -0.017 0.000 0.742 84 E HN 0.384 nan 8.360 nan 0.000 0.466 85 C N 1.051 120.300 119.300 -0.086 0.000 2.814 85 C HA 0.265 4.732 4.460 0.011 0.000 0.269 85 C C -1.862 173.033 174.990 -0.159 0.000 1.090 85 C CA -1.120 57.832 59.018 -0.110 0.000 1.492 85 C CB 0.884 28.606 27.740 -0.030 0.000 1.825 85 C HN 0.293 nan 8.230 nan 0.000 0.442 86 P HA 0.174 nan 4.420 nan 0.000 0.261 86 P C -0.308 176.837 177.300 -0.258 0.000 1.268 86 P CA 0.407 63.276 63.100 -0.384 0.000 0.833 86 P CB 0.249 31.586 31.700 -0.604 0.000 1.231 87 F N 0.175 120.139 119.950 0.023 0.000 2.495 87 F HA 0.430 4.964 4.527 0.010 0.000 0.327 87 F C 0.562 176.370 175.800 0.014 0.000 1.103 87 F CA -2.041 55.976 58.000 0.028 0.000 0.949 87 F CB 0.870 39.888 39.000 0.031 0.000 1.142 87 F HN -0.362 nan 8.300 nan 0.000 0.457 88 I N 5.033 125.724 120.570 0.203 0.000 2.336 88 I HA 0.436 4.613 4.170 0.011 0.000 0.292 88 I C -2.032 174.219 176.117 0.224 0.000 0.991 88 I CA -1.804 59.542 61.300 0.077 0.000 1.227 88 I CB 1.024 38.883 38.000 -0.235 0.000 1.366 88 I HN 0.391 nan 8.210 nan 0.000 0.466 98 F N 1.393 121.407 119.950 0.106 0.000 2.506 98 F HA 0.406 4.939 4.527 0.011 0.000 0.351 98 F C 1.315 177.119 175.800 0.008 0.000 1.136 98 F CA -0.241 57.813 58.000 0.090 0.000 1.298 98 F CB 0.490 39.564 39.000 0.124 0.000 1.145 98 F HN -0.100 nan 8.300 nan 0.000 0.593 99 I N 4.634 125.322 120.570 0.196 0.000 2.441 99 I HA 0.263 4.440 4.170 0.011 0.000 0.295 99 I C -1.755 174.401 176.117 0.066 0.000 0.994 99 I CA -1.767 59.534 61.300 0.002 0.000 1.144 99 I CB 2.302 40.168 38.000 -0.223 0.000 1.314 99 I HN 0.375 nan 8.210 nan 0.000 0.445 100 P HA 0.097 nan 4.420 nan 0.000 0.259 100 P C 0.942 178.328 177.300 0.143 0.000 1.530 100 P CA -0.037 63.097 63.100 0.058 0.000 1.022 100 P CB -0.116 31.651 31.700 0.112 0.000 1.514 101 T N -2.849 111.783 114.554 0.130 0.000 2.803 101 T HA -0.095 4.261 4.350 0.011 0.000 0.269 101 T C 1.456 176.113 174.700 -0.072 0.000 1.052 101 T CA 1.320 63.460 62.100 0.066 0.000 1.136 101 T CB -0.975 67.961 68.868 0.114 0.000 0.864 101 T HN 0.041 nan 8.240 nan 0.000 0.467 102 S N 1.029 116.707 115.700 -0.038 0.000 2.583 102 S HA 0.461 4.938 4.470 0.011 0.000 0.239 102 S C 0.123 174.708 174.600 -0.025 0.000 0.966 102 S CA -0.368 57.779 58.200 -0.087 0.000 0.973 102 S CB -0.380 62.759 63.200 -0.101 0.000 0.794 102 S HN 0.470 nan 8.310 nan 0.000 0.463 103 M N 1.406 121.043 119.600 0.062 0.000 2.528 103 M HA 0.443 4.930 4.480 0.011 0.000 0.321 103 M C -1.053 175.329 176.300 0.137 0.000 1.153 103 M CA -0.718 54.625 55.300 0.072 0.000 0.951 103 M CB 1.529 34.157 32.600 0.047 0.000 1.705 103 M HN -0.069 nan 8.290 nan 0.000 0.451 104 D N 1.940 122.371 120.400 0.052 0.000 2.268 104 D HA 0.481 5.127 4.640 0.011 0.000 0.249 104 D C -2.452 173.753 176.300 -0.159 0.000 1.008 104 D CA -1.320 52.659 54.000 -0.034 0.000 0.939 104 D CB 1.048 41.853 40.800 0.009 0.000 1.170 104 D HN 0.160 nan 8.370 nan 0.000 0.468 105 P HA 0.076 nan 4.420 nan 0.000 0.269 105 P C -1.623 175.588 177.300 -0.148 0.000 1.209 105 P CA -0.735 62.169 63.100 -0.328 0.000 0.776 105 P CB 0.253 31.610 31.700 -0.572 0.000 0.876 106 P HA -0.100 nan 4.420 nan 0.000 0.221 106 P C 1.134 178.418 177.300 -0.027 0.000 1.155 106 P CA 1.165 64.237 63.100 -0.046 0.000 0.812 106 P CB 0.053 31.745 31.700 -0.014 0.000 0.801 107 E N 0.800 121.009 120.200 0.016 0.000 2.153 107 E HA -0.245 4.112 4.350 0.011 0.000 0.194 107 E C 2.260 178.968 176.600 0.181 0.000 0.988 107 E CA 0.716 57.174 56.400 0.098 0.000 0.811 107 E CB -0.781 29.009 29.700 0.149 0.000 0.746 107 E HN 0.228 nan 8.360 nan 0.000 0.466 108 Q N 1.198 121.053 119.800 0.092 0.000 2.135 108 Q HA -0.203 4.144 4.340 0.011 0.000 0.204 108 Q C 2.191 178.226 176.000 0.057 0.000 0.981 108 Q CA 1.459 57.316 55.803 0.090 0.000 0.856 108 Q CB 0.007 28.695 28.738 -0.084 0.000 0.902 108 Q HN 0.359 nan 8.270 nan 0.000 0.425 109 R N -0.310 120.173 120.500 -0.030 0.000 2.081 109 R HA -0.148 4.198 4.340 0.011 0.000 0.235 109 R C 2.455 178.719 176.300 -0.060 0.000 1.131 109 R CA 1.463 57.526 56.100 -0.061 0.000 0.960 109 R CB -0.101 30.153 30.300 -0.076 0.000 0.856 109 R HN 0.354 nan 8.270 nan 0.000 0.436 110 Q N -0.010 119.726 119.800 -0.106 0.000 2.020 110 Q HA -0.134 4.212 4.340 0.011 0.000 0.202 110 Q C 2.100 177.959 176.000 -0.234 0.000 0.982 110 Q CA 1.607 57.270 55.803 -0.234 0.000 0.838 110 Q CB -0.356 28.124 28.738 -0.430 0.000 0.899 110 Q HN 0.331 nan 8.270 nan 0.000 0.423 111 F N 0.814 120.749 119.950 -0.024 0.000 2.186 111 F HA -0.096 4.437 4.527 0.010 0.000 0.299 111 F C 2.625 178.418 175.800 -0.012 0.000 1.090 111 F CA 1.080 59.075 58.000 -0.009 0.000 1.307 111 F CB -0.348 38.655 39.000 0.005 0.000 1.019 111 F HN 0.058 nan 8.300 nan 0.000 0.489 112 R N 0.711 121.290 120.500 0.130 0.000 2.092 112 R HA -0.091 4.256 4.340 0.011 0.000 0.231 112 R C 2.309 178.619 176.300 0.017 0.000 1.119 112 R CA 1.174 57.305 56.100 0.052 0.000 0.970 112 R CB -0.426 29.869 30.300 -0.008 0.000 0.864 112 R HN 0.228 nan 8.270 nan 0.000 0.440 113 A N 1.162 123.976 122.820 -0.009 0.000 1.933 113 A HA -0.152 4.175 4.320 0.011 0.000 0.218 113 A C 1.997 179.572 177.584 -0.014 0.000 1.175 113 A CA 1.139 53.162 52.037 -0.024 0.000 0.628 113 A CB -0.531 18.440 19.000 -0.047 0.000 0.814 113 A HN 0.380 nan 8.150 nan 0.000 0.444 114 L N -0.261 120.958 121.223 -0.008 0.000 2.027 114 L HA 0.015 4.361 4.340 0.011 0.000 0.206 114 L C 2.663 179.550 176.870 0.028 0.000 1.074 114 L CA 2.171 57.014 54.840 0.005 0.000 0.745 114 L CB -0.941 41.123 42.059 0.009 0.000 0.898 114 L HN 0.325 nan 8.230 nan 0.000 0.433 115 A N -0.618 122.232 122.820 0.051 0.000 1.972 115 A HA -0.258 4.068 4.320 0.011 0.000 0.219 115 A C 2.147 179.749 177.584 0.030 0.000 1.169 115 A CA 1.744 53.812 52.037 0.051 0.000 0.635 115 A CB -0.994 18.046 19.000 0.068 0.000 0.810 115 A HN 0.616 nan 8.150 nan 0.000 0.446 116 N N -0.242 118.470 118.700 0.020 0.000 2.381 116 N HA -0.153 4.593 4.740 0.011 0.000 0.182 116 N C 1.764 177.277 175.510 0.005 0.000 1.025 116 N CA 1.427 54.484 53.050 0.012 0.000 0.888 116 N CB -0.277 38.214 38.487 0.006 0.000 0.965 116 N HN 0.640 nan 8.380 nan 0.000 0.438 117 Q N -0.702 119.098 119.800 0.001 0.000 2.224 117 Q HA -0.073 4.274 4.340 0.011 0.000 0.203 117 Q C 1.911 177.908 176.000 -0.006 0.000 0.970 117 Q CA 1.402 57.201 55.803 -0.006 0.000 0.865 117 Q CB 0.141 28.873 28.738 -0.009 0.000 0.922 117 Q HN 0.493 nan 8.270 nan 0.000 0.445 118 V N -2.835 117.079 119.914 0.001 0.000 2.992 118 V HA 0.024 4.151 4.120 0.011 0.000 0.250 118 V C 1.604 177.696 176.094 -0.004 0.000 1.090 118 V CA 0.845 63.142 62.300 -0.005 0.000 1.101 118 V CB 0.277 32.101 31.823 0.002 0.000 0.743 118 V HN 0.236 nan 8.190 nan 0.000 0.468 119 V N -2.064 117.854 119.914 0.007 0.000 3.432 119 V HA 0.663 4.790 4.120 0.011 0.000 0.298 119 V C 1.234 177.344 176.094 0.026 0.000 1.464 119 V CA 0.089 62.395 62.300 0.011 0.000 1.046 119 V CB -0.775 31.056 31.823 0.014 0.000 0.887 119 V HN 0.476 nan 8.190 nan 0.000 0.441 120 G N 0.111 108.923 108.800 0.020 0.000 2.732 120 G HA2 0.187 4.153 3.960 0.011 0.000 0.244 120 G HA3 0.187 4.153 3.960 0.011 0.000 0.244 120 G C 0.560 175.450 174.900 -0.017 0.000 1.226 120 G CA 0.446 45.560 45.100 0.023 0.000 0.860 120 G HN 0.230 nan 8.290 nan 0.000 0.583 121 M N 1.307 120.842 119.600 -0.109 0.000 2.106 121 M HA -0.043 4.444 4.480 0.011 0.000 0.259 121 M C -0.256 175.979 176.300 -0.110 0.000 1.068 121 M CA 1.784 56.958 55.300 -0.210 0.000 1.100 121 M CB -0.969 31.381 32.600 -0.416 0.000 1.351 121 M HN 0.349 nan 8.290 nan 0.000 0.404 122 P HA -0.052 nan 4.420 nan 0.000 0.219 122 P C 1.687 178.964 177.300 -0.039 0.000 1.150 122 P CA 1.050 64.117 63.100 -0.055 0.000 0.814 122 P CB -0.129 31.543 31.700 -0.047 0.000 0.787 123 V N -0.541 119.353 119.914 -0.034 0.000 2.358 123 V HA -0.164 3.963 4.120 0.011 0.000 0.246 123 V C 2.458 178.539 176.094 -0.021 0.000 1.047 123 V CA 1.537 63.821 62.300 -0.026 0.000 1.035 123 V CB -1.190 30.619 31.823 -0.023 0.000 0.658 123 V HN -0.037 nan 8.190 nan 0.000 0.452 124 V N 0.224 120.127 119.914 -0.018 0.000 2.343 124 V HA -0.245 3.882 4.120 0.011 0.000 0.247 124 V C 2.319 178.410 176.094 -0.006 0.000 1.051 124 V CA 2.126 64.423 62.300 -0.006 0.000 1.036 124 V CB -0.703 31.127 31.823 0.012 0.000 0.654 124 V HN 0.520 nan 8.190 nan 0.000 0.451 125 D N 0.619 121.008 120.400 -0.019 0.000 2.123 125 D HA -0.191 4.456 4.640 0.011 0.000 0.196 125 D C 2.207 178.502 176.300 -0.008 0.000 0.992 125 D CA 1.786 55.777 54.000 -0.015 0.000 0.833 125 D CB -0.218 40.565 40.800 -0.028 0.000 0.954 125 D HN 0.672 nan 8.370 nan 0.000 0.455 126 K N 0.382 120.774 120.400 -0.013 0.000 2.155 126 K HA 0.002 4.329 4.320 0.011 0.000 0.203 126 K C 1.919 178.516 176.600 -0.005 0.000 1.052 126 K CA 0.804 57.085 56.287 -0.010 0.000 0.948 126 K CB -0.342 32.148 32.500 -0.015 0.000 0.728 126 K HN 0.114 nan 8.250 nan 0.000 0.448 127 L N 1.310 122.529 121.223 -0.006 0.000 2.591 127 L HA 0.092 4.439 4.340 0.011 0.000 0.228 127 L C 2.244 179.122 176.870 0.013 0.000 1.133 127 L CA 0.207 55.045 54.840 -0.004 0.000 0.880 127 L CB -0.282 41.767 42.059 -0.017 0.000 1.033 127 L HN 0.308 nan 8.230 nan 0.000 0.450 128 E N 1.449 121.661 120.200 0.020 0.000 2.086 128 E HA -0.291 4.065 4.350 0.011 0.000 0.205 128 E C 1.787 178.419 176.600 0.053 0.000 1.027 128 E CA 2.094 58.517 56.400 0.039 0.000 0.830 128 E CB -0.014 29.706 29.700 0.032 0.000 0.751 128 E HN 0.365 nan 8.360 nan 0.000 0.456 129 N N -0.389 118.336 118.700 0.041 0.000 2.416 129 N HA -0.019 4.727 4.740 0.011 0.000 0.177 129 N C 1.710 177.250 175.510 0.051 0.000 1.036 129 N CA 0.776 53.854 53.050 0.046 0.000 0.901 129 N CB -0.112 38.395 38.487 0.033 0.000 0.976 129 N HN 0.122 nan 8.380 nan 0.000 0.444 130 R N 0.900 121.423 120.500 0.039 0.000 2.091 130 R HA 0.041 4.388 4.340 0.011 0.000 0.238 130 R C 2.145 178.484 176.300 0.066 0.000 1.136 130 R CA 0.769 56.892 56.100 0.038 0.000 0.959 130 R CB -0.441 29.867 30.300 0.014 0.000 0.856 130 R HN 0.234 nan 8.270 nan 0.000 0.437 131 I N 0.277 120.893 120.570 0.076 0.000 2.179 131 I HA -0.302 3.874 4.170 0.011 0.000 0.242 131 I C 2.721 178.988 176.117 0.249 0.000 1.088 131 I CA 1.264 62.645 61.300 0.136 0.000 1.357 131 I CB -0.358 37.707 38.000 0.108 0.000 1.051 131 I HN 0.242 nan 8.210 nan 0.000 0.409 132 Q N 1.216 121.122 119.800 0.176 0.000 2.096 132 Q HA -0.260 4.087 4.340 0.011 0.000 0.204 132 Q C 1.962 178.041 176.000 0.132 0.000 0.982 132 Q CA 1.873 57.769 55.803 0.156 0.000 0.850 132 Q CB -0.057 28.743 28.738 0.102 0.000 0.901 132 Q HN 0.568 nan 8.270 nan 0.000 0.422 133 E N 0.171 120.435 120.200 0.107 0.000 2.110 133 E HA -0.180 4.177 4.350 0.011 0.000 0.193 133 E C 2.013 178.675 176.600 0.103 0.000 0.988 133 E CA 1.013 57.463 56.400 0.083 0.000 0.804 133 E CB -0.098 29.637 29.700 0.059 0.000 0.745 133 E HN 0.195 nan 8.360 nan 0.000 0.458 134 L N 0.696 122.008 121.223 0.149 0.000 2.056 134 L HA -0.076 4.270 4.340 0.011 0.000 0.207 134 L C 2.145 179.140 176.870 0.208 0.000 1.078 134 L CA 1.861 56.808 54.840 0.178 0.000 0.749 134 L CB -0.530 41.651 42.059 0.203 0.000 0.901 134 L HN 0.046 nan 8.230 nan 0.000 0.433 135 A N -1.073 121.897 122.820 0.250 0.000 1.877 135 A HA -0.293 4.034 4.320 0.011 0.000 0.216 135 A C 2.561 180.211 177.584 0.109 0.000 1.186 135 A CA 1.773 53.868 52.037 0.096 0.000 0.620 135 A CB -1.680 17.328 19.000 0.014 0.000 0.822 135 A HN 0.702 nan 8.150 nan 0.000 0.443 136 C N 0.180 119.526 119.300 0.077 0.000 2.413 136 C HA -0.102 4.364 4.460 0.011 0.000 0.276 136 C C 3.313 178.319 174.990 0.026 0.000 1.236 136 C CA 2.084 61.120 59.018 0.031 0.000 1.735 136 C CB -1.248 26.507 27.740 0.026 0.000 2.031 136 C HN 0.739 nan 8.230 nan 0.000 0.474 137 S N 0.179 115.907 115.700 0.048 0.000 2.406 137 S HA -0.031 4.446 4.470 0.011 0.000 0.228 137 S C 1.850 176.478 174.600 0.047 0.000 1.020 137 S CA 1.524 59.747 58.200 0.038 0.000 0.965 137 S CB -0.685 62.539 63.200 0.039 0.000 0.798 137 S HN 0.703 nan 8.310 nan 0.000 0.488 138 L N 0.707 121.976 121.223 0.076 0.000 2.005 138 L HA 0.013 4.360 4.340 0.011 0.000 0.207 138 L C 2.639 179.580 176.870 0.118 0.000 1.072 138 L CA 1.489 56.391 54.840 0.104 0.000 0.744 138 L CB -0.556 41.560 42.059 0.094 0.000 0.895 138 L HN 0.311 nan 8.230 nan 0.000 0.433 139 I N -0.311 120.315 120.570 0.094 0.000 2.208 139 I HA -0.283 3.894 4.170 0.011 0.000 0.245 139 I C 2.594 178.615 176.117 -0.159 0.000 1.097 139 I CA 1.154 62.379 61.300 -0.125 0.000 1.363 139 I CB -0.243 37.598 38.000 -0.266 0.000 1.051 139 I HN 0.281 nan 8.210 nan 0.000 0.413 140 E N 1.194 121.345 120.200 -0.081 0.000 2.110 140 E HA -0.201 4.156 4.350 0.011 0.000 0.193 140 E C 2.213 178.802 176.600 -0.018 0.000 0.988 140 E CA 1.784 58.146 56.400 -0.062 0.000 0.804 140 E CB -0.185 29.494 29.700 -0.036 0.000 0.745 140 E HN 0.498 nan 8.360 nan 0.000 0.458 141 S N -0.668 115.038 115.700 0.010 0.000 2.453 141 S HA -0.039 4.438 4.470 0.011 0.000 0.231 141 S C 1.957 176.595 174.600 0.063 0.000 1.005 141 S CA 0.750 58.970 58.200 0.034 0.000 0.949 141 S CB -0.317 62.906 63.200 0.038 0.000 0.774 141 S HN 0.315 nan 8.310 nan 0.000 0.510 142 L N 0.724 121.994 121.223 0.078 0.000 2.162 142 L HA 0.194 4.541 4.340 0.011 0.000 0.205 142 L C 2.964 180.008 176.870 0.290 0.000 1.086 142 L CA 0.780 55.729 54.840 0.181 0.000 0.778 142 L CB -0.541 41.652 42.059 0.223 0.000 0.928 142 L HN 0.282 nan 8.230 nan 0.000 0.446 143 R N 1.067 121.639 120.500 0.120 0.000 2.133 143 R HA -0.213 4.133 4.340 0.011 0.000 0.245 143 R C -0.623 175.891 176.300 0.356 0.000 1.137 143 R CA 2.315 58.518 56.100 0.172 0.000 0.947 143 R CB -1.300 28.954 30.300 -0.076 0.000 0.865 143 R HN 0.235 nan 8.270 nan 0.000 0.437 144 P HA -0.079 nan 4.420 nan 0.000 0.230 144 P C 0.549 177.873 177.300 0.039 0.000 1.158 144 P CA 0.953 64.112 63.100 0.098 0.000 0.769 144 P CB 0.019 31.748 31.700 0.048 0.000 0.807 145 Q N -1.355 118.465 119.800 0.033 0.000 2.331 145 Q HA 0.093 4.440 4.340 0.011 0.000 0.203 145 Q C 1.782 177.576 176.000 -0.343 0.000 0.944 145 Q CA 1.187 56.929 55.803 -0.102 0.000 0.892 145 Q CB -0.699 28.008 28.738 -0.052 0.000 0.983 145 Q HN 0.292 nan 8.270 nan 0.000 0.482 146 G N 1.805 110.202 108.800 -0.671 0.000 2.189 146 G HA2 -0.303 3.664 3.960 0.011 0.000 0.267 146 G HA3 -0.303 3.664 3.960 0.011 0.000 0.267 146 G C 0.104 174.054 174.900 -1.584 0.000 0.975 146 G CA 0.942 45.260 45.100 -1.303 0.000 0.644 146 G HN 0.475 nan 8.290 nan 0.000 0.537 147 Q N -1.603 117.379 119.800 -1.364 0.000 2.633 147 Q HA 0.643 4.989 4.340 0.011 0.000 0.289 147 Q C -0.399 175.462 176.000 -0.231 0.000 0.940 147 Q CA -0.740 54.621 55.803 -0.737 0.000 0.785 147 Q CB 1.728 30.275 28.738 -0.317 0.000 1.467 147 Q HN 1.441 nan 8.270 nan 0.000 0.401 148 C N -0.427 118.945 119.300 0.120 0.000 3.312 148 C HA 0.606 5.072 4.460 0.011 0.000 0.332 148 C C -1.515 173.608 174.990 0.221 0.000 1.340 148 C CA -0.892 58.275 59.018 0.248 0.000 1.265 148 C CB 1.411 29.433 27.740 0.471 0.000 1.563 148 C HN 0.891 nan 8.230 nan 0.000 0.471 149 N N 1.496 120.296 118.700 0.167 0.000 2.602 149 N HA 0.210 4.956 4.740 0.011 0.000 0.238 149 N C 0.315 175.922 175.510 0.162 0.000 1.084 149 N CA -0.267 52.867 53.050 0.140 0.000 0.952 149 N CB 0.563 39.098 38.487 0.080 0.000 1.244 149 N HN 0.780 nan 8.380 nan 0.000 0.512 150 F N 2.672 122.664 119.950 0.071 0.000 2.091 150 F HA -0.258 4.275 4.527 0.010 0.000 0.299 150 F C 1.982 177.805 175.800 0.039 0.000 1.103 150 F CA 1.685 59.705 58.000 0.034 0.000 1.228 150 F CB -0.105 38.823 39.000 -0.120 0.000 0.984 150 F HN 0.265 nan 8.300 nan 0.000 0.477 151 T N -0.584 114.010 114.554 0.068 0.000 2.708 151 T HA -0.227 4.129 4.350 0.011 0.000 0.266 151 T C 1.691 176.341 174.700 -0.082 0.000 1.037 151 T CA 1.696 63.782 62.100 -0.022 0.000 1.146 151 T CB -0.345 68.536 68.868 0.021 0.000 0.865 151 T HN 0.256 nan 8.240 nan 0.000 0.435 152 E N 0.984 121.163 120.200 -0.035 0.000 2.072 152 E HA -0.105 4.251 4.350 0.011 0.000 0.190 152 E C 1.617 178.192 176.600 -0.041 0.000 0.982 152 E CA 1.088 57.471 56.400 -0.028 0.000 0.803 152 E CB -0.053 29.651 29.700 0.006 0.000 0.755 152 E HN 0.343 nan 8.360 nan 0.000 0.453 153 D N -1.759 118.621 120.400 -0.034 0.000 2.346 153 D HA -0.018 4.629 4.640 0.011 0.000 0.206 153 D C 0.817 177.110 176.300 -0.012 0.000 1.001 153 D CA 0.544 54.549 54.000 0.008 0.000 0.871 153 D CB 0.346 41.204 40.800 0.096 0.000 0.943 153 D HN 0.250 nan 8.370 nan 0.000 0.518 154 Y N 0.298 120.391 120.300 -0.344 0.000 2.912 154 Y HA 0.369 4.925 4.550 0.010 0.000 0.250 154 Y C 2.036 177.706 175.900 -0.384 0.000 1.073 154 Y CA 0.575 58.431 58.100 -0.406 0.000 1.275 154 Y CB -0.161 37.945 38.460 -0.589 0.000 1.470 154 Y HN -0.143 nan 8.280 nan 0.000 0.447 155 A N 0.698 123.267 122.820 -0.419 0.000 1.978 155 A HA -0.162 4.164 4.320 0.011 0.000 0.220 155 A C 1.786 179.325 177.584 -0.074 0.000 1.170 155 A CA 2.247 54.195 52.037 -0.148 0.000 0.636 155 A CB -0.530 18.413 19.000 -0.095 0.000 0.810 155 A HN 0.669 nan 8.150 nan 0.000 0.448 156 E N -0.800 119.333 120.200 -0.113 0.000 2.030 156 E HA -0.056 4.300 4.350 0.011 0.000 0.189 156 E C -0.632 175.917 176.600 -0.086 0.000 0.974 156 E CA 0.812 57.164 56.400 -0.081 0.000 0.807 156 E CB -0.634 29.022 29.700 -0.072 0.000 0.771 156 E HN 0.395 nan 8.360 nan 0.000 0.451 157 P HA -0.180 nan 4.420 nan 0.000 0.218 157 P C 1.020 178.275 177.300 -0.075 0.000 1.148 157 P CA 0.962 64.011 63.100 -0.085 0.000 0.822 157 P CB -0.003 31.645 31.700 -0.086 0.000 0.784 158 F N 2.147 121.885 119.950 -0.354 0.000 2.031 158 F HA -0.096 4.437 4.527 0.010 0.000 0.295 158 F C -0.860 174.850 175.800 -0.151 0.000 1.133 158 F CA 1.621 59.409 58.000 -0.353 0.000 1.188 158 F CB -1.917 36.677 39.000 -0.676 0.000 0.974 158 F HN 0.003 nan 8.300 nan 0.000 0.473 159 P HA -0.157 nan 4.420 nan 0.000 0.219 159 P C 2.109 179.338 177.300 -0.119 0.000 1.150 159 P CA 1.418 64.371 63.100 -0.243 0.000 0.814 159 P CB -0.251 31.383 31.700 -0.109 0.000 0.787 160 I N 0.212 120.735 120.570 -0.078 0.000 2.286 160 I HA -0.156 4.020 4.170 0.011 0.000 0.248 160 I C 2.525 178.657 176.117 0.025 0.000 1.115 160 I CA 1.405 62.692 61.300 -0.022 0.000 1.392 160 I CB -0.492 37.480 38.000 -0.048 0.000 1.065 160 I HN -0.257 nan 8.210 nan 0.000 0.418 161 R N -0.111 120.371 120.500 -0.030 0.000 2.115 161 R HA -0.033 4.314 4.340 0.011 0.000 0.230 161 R C 2.302 178.573 176.300 -0.048 0.000 1.111 161 R CA 1.568 57.655 56.100 -0.022 0.000 0.976 161 R CB -0.354 29.934 30.300 -0.020 0.000 0.870 161 R HN 0.370 nan 8.270 nan 0.000 0.445 162 I N -0.081 120.416 120.570 -0.122 0.000 2.226 162 I HA -0.285 3.892 4.170 0.011 0.000 0.245 162 I C 2.057 178.146 176.117 -0.046 0.000 1.100 162 I CA 1.136 62.355 61.300 -0.135 0.000 1.374 162 I CB -0.212 37.631 38.000 -0.262 0.000 1.057 162 I HN 0.094 nan 8.210 nan 0.000 0.413 163 F N 1.419 121.301 119.950 -0.113 0.000 2.102 163 F HA -0.287 4.246 4.527 0.010 0.000 0.298 163 F C 2.513 178.290 175.800 -0.039 0.000 1.105 163 F CA 1.688 59.645 58.000 -0.072 0.000 1.239 163 F CB -0.150 38.809 39.000 -0.069 0.000 0.991 163 F HN -0.072 nan 8.300 nan 0.000 0.474 164 M N 0.133 119.742 119.600 0.016 0.000 2.106 164 M HA -0.248 4.239 4.480 0.011 0.000 0.259 164 M C 2.418 178.645 176.300 -0.121 0.000 1.068 164 M CA 1.427 56.700 55.300 -0.045 0.000 1.100 164 M CB -1.761 30.865 32.600 0.044 0.000 1.351 164 M HN 0.359 nan 8.290 nan 0.000 0.404 165 L N -0.019 121.143 121.223 -0.102 0.000 1.994 165 L HA -0.229 4.117 4.340 0.011 0.000 0.208 165 L C 2.412 179.195 176.870 -0.146 0.000 1.071 165 L CA 1.497 56.278 54.840 -0.098 0.000 0.745 165 L CB -0.355 41.661 42.059 -0.072 0.000 0.892 165 L HN 0.257 nan 8.230 nan 0.000 0.431 166 L N -0.024 121.078 121.223 -0.202 0.000 1.989 166 L HA -0.220 4.126 4.340 0.011 0.000 0.211 166 L C 2.491 179.186 176.870 -0.292 0.000 1.071 166 L CA 1.558 56.261 54.840 -0.229 0.000 0.749 166 L CB -0.545 41.365 42.059 -0.248 0.000 0.890 166 L HN 0.339 nan 8.230 nan 0.000 0.431 167 A N -0.630 121.896 122.820 -0.489 0.000 2.251 167 A HA 0.271 4.597 4.320 0.011 0.000 0.209 167 A C 1.459 178.913 177.584 -0.217 0.000 1.187 167 A CA 0.553 52.323 52.037 -0.445 0.000 0.823 167 A CB -0.563 17.942 19.000 -0.825 0.000 0.846 167 A HN 0.529 nan 8.150 nan 0.000 0.486 168 G N -0.331 108.371 108.800 -0.163 0.000 2.350 168 G HA2 -0.210 3.756 3.960 0.011 0.000 0.298 168 G HA3 -0.210 3.756 3.960 0.011 0.000 0.298 168 G C -0.192 174.681 174.900 -0.045 0.000 1.037 168 G CA 0.601 45.651 45.100 -0.084 0.000 1.074 168 G HN 0.489 nan 8.290 nan 0.000 0.511 169 L N 0.751 121.955 121.223 -0.030 0.000 2.346 169 L HA 0.576 4.922 4.340 0.011 0.000 0.274 169 L C -1.608 175.297 176.870 0.058 0.000 1.007 169 L CA -2.394 52.473 54.840 0.045 0.000 0.818 169 L CB 2.236 44.364 42.059 0.116 0.000 1.284 169 L HN 0.045 nan 8.230 nan 0.000 0.424 170 P HA 0.062 nan 4.420 nan 0.000 0.278 170 P C 0.100 177.443 177.300 0.072 0.000 1.238 170 P CA -0.321 62.817 63.100 0.063 0.000 0.794 170 P CB 1.206 32.944 31.700 0.063 0.000 0.955 171 E N 1.510 121.740 120.200 0.049 0.000 2.209 171 E HA -0.207 4.149 4.350 0.011 0.000 0.196 171 E C 0.905 177.533 176.600 0.048 0.000 0.993 171 E CA 1.404 57.830 56.400 0.044 0.000 0.819 171 E CB 0.126 29.843 29.700 0.029 0.000 0.745 171 E HN 0.456 nan 8.360 nan 0.000 0.477 172 E N 0.566 120.798 120.200 0.052 0.000 2.338 172 E HA -0.123 4.233 4.350 0.011 0.000 0.197 172 E C 1.104 177.747 176.600 0.071 0.000 1.007 172 E CA 0.848 57.279 56.400 0.052 0.000 0.849 172 E CB -0.030 29.697 29.700 0.046 0.000 0.774 172 E HN 0.182 nan 8.360 nan 0.000 0.506 173 D N -0.234 120.225 120.400 0.098 0.000 2.340 173 D HA 0.074 4.720 4.640 0.011 0.000 0.220 173 D C 1.477 177.814 176.300 0.061 0.000 1.039 173 D CA 0.142 54.215 54.000 0.123 0.000 0.866 173 D CB 0.076 41.006 40.800 0.218 0.000 0.913 173 D HN 0.230 nan 8.370 nan 0.000 0.523 174 I N 1.412 122.011 120.570 0.048 0.000 2.142 174 I HA -0.198 3.978 4.170 0.011 0.000 0.240 174 I C -0.561 175.562 176.117 0.009 0.000 1.078 174 I CA 1.197 62.508 61.300 0.019 0.000 1.343 174 I CB -1.235 36.777 38.000 0.020 0.000 1.046 174 I HN -0.019 nan 8.210 nan 0.000 0.405 175 P HA -0.225 nan 4.420 nan 0.000 0.215 175 P C 1.492 178.840 177.300 0.079 0.000 1.157 175 P CA 1.687 64.812 63.100 0.042 0.000 0.874 175 P CB -0.097 31.625 31.700 0.037 0.000 0.790 176 H N -1.002 118.055 119.070 -0.023 0.000 2.357 176 H HA -0.070 4.492 4.556 0.011 0.000 0.301 176 H C 1.758 177.054 175.328 -0.053 0.000 1.082 176 H CA 1.271 57.307 56.048 -0.020 0.000 1.342 176 H CB -0.943 28.795 29.762 -0.039 0.000 1.389 176 H HN -0.116 nan 8.280 nan 0.000 0.511 177 L N 0.936 122.009 121.223 -0.251 0.000 2.056 177 L HA -0.086 4.260 4.340 0.011 0.000 0.207 177 L C 2.533 179.256 176.870 -0.245 0.000 1.078 177 L CA 1.893 56.518 54.840 -0.359 0.000 0.749 177 L CB -0.752 41.124 42.059 -0.304 0.000 0.901 177 L HN 0.279 nan 8.230 nan 0.000 0.433 178 K N -1.759 118.560 120.400 -0.134 0.000 2.063 178 K HA -0.295 4.032 4.320 0.011 0.000 0.208 178 K C 2.318 178.862 176.600 -0.094 0.000 1.048 178 K CA 1.912 58.139 56.287 -0.100 0.000 0.928 178 K CB -0.448 32.027 32.500 -0.042 0.000 0.713 178 K HN 0.290 nan 8.250 nan 0.000 0.442 179 Y N 1.433 121.635 120.300 -0.163 0.000 2.145 179 Y HA -0.202 4.355 4.550 0.011 0.000 0.286 179 Y C 1.745 177.525 175.900 -0.200 0.000 1.145 179 Y CA 1.731 59.742 58.100 -0.149 0.000 1.148 179 Y CB -0.254 38.151 38.460 -0.092 0.000 0.981 179 Y HN 0.020 nan 8.280 nan 0.000 0.507 180 L N -0.518 120.488 121.223 -0.362 0.000 2.083 180 L HA -0.215 4.131 4.340 0.011 0.000 0.209 180 L C 2.433 179.060 176.870 -0.404 0.000 1.083 180 L CA 1.966 56.550 54.840 -0.428 0.000 0.752 180 L CB -1.035 40.791 42.059 -0.389 0.000 0.899 180 L HN 0.392 nan 8.230 nan 0.000 0.433 181 T N -5.368 108.983 114.554 -0.339 0.000 3.067 181 T HA -0.058 4.298 4.350 0.011 0.000 0.261 181 T C 1.374 175.906 174.700 -0.280 0.000 1.110 181 T CA 0.524 62.452 62.100 -0.287 0.000 1.113 181 T CB -0.143 68.573 68.868 -0.254 0.000 0.917 181 T HN 0.130 nan 8.240 nan 0.000 0.499 182 D N 1.138 121.355 120.400 -0.305 0.000 2.224 182 D HA -0.019 4.627 4.640 0.011 0.000 0.205 182 D C 2.336 178.430 176.300 -0.342 0.000 0.965 182 D CA 0.614 54.449 54.000 -0.276 0.000 0.852 182 D CB -0.087 40.571 40.800 -0.236 0.000 0.947 182 D HN 0.297 nan 8.370 nan 0.000 0.494 183 Q N -0.178 119.339 119.800 -0.472 0.000 2.079 183 Q HA 0.015 4.361 4.340 0.011 0.000 0.200 183 Q C 2.223 177.922 176.000 -0.502 0.000 0.974 183 Q CA 0.716 56.233 55.803 -0.478 0.000 0.840 183 Q CB -0.285 28.132 28.738 -0.535 0.000 0.898 183 Q HN 0.411 nan 8.270 nan 0.000 0.430 184 M N 0.081 119.353 119.600 -0.547 0.000 2.296 184 M HA -0.107 4.380 4.480 0.011 0.000 0.265 184 M C 1.878 177.900 176.300 -0.463 0.000 1.064 184 M CA 1.735 56.569 55.300 -0.777 0.000 1.109 184 M CB -0.149 32.143 32.600 -0.513 0.000 1.396 184 M HN 0.264 nan 8.290 nan 0.000 0.430 185 T N -2.333 112.059 114.554 -0.270 0.000 3.046 185 T HA 0.156 4.512 4.350 0.011 0.000 0.242 185 T C 0.709 175.338 174.700 -0.118 0.000 1.018 185 T CA -0.020 61.998 62.100 -0.136 0.000 1.131 185 T CB 0.105 68.916 68.868 -0.094 0.000 0.904 185 T HN 0.194 nan 8.240 nan 0.000 0.459 186 R N 2.427 122.834 120.500 -0.156 0.000 2.585 186 R HA 0.431 4.777 4.340 0.011 0.000 0.278 186 R C -3.028 173.186 176.300 -0.143 0.000 1.663 186 R CA -1.674 54.356 56.100 -0.116 0.000 1.592 186 R CB 1.025 31.274 30.300 -0.086 0.000 1.200 186 R HN 0.327 nan 8.270 nan 0.000 0.611 187 P HA 0.055 nan 4.420 nan 0.000 0.275 187 P C -0.467 176.784 177.300 -0.081 0.000 1.227 187 P CA -0.176 62.835 63.100 -0.148 0.000 0.781 187 P CB 1.218 32.838 31.700 -0.133 0.000 0.906 188 D N 0.649 121.012 120.400 -0.062 0.000 2.379 188 D HA 0.160 4.807 4.640 0.011 0.000 0.208 188 D C 1.351 177.653 176.300 0.004 0.000 1.065 188 D CA 0.451 54.446 54.000 -0.008 0.000 0.848 188 D CB -0.162 40.662 40.800 0.040 0.000 0.949 188 D HN 0.586 nan 8.370 nan 0.000 0.509 189 G N -0.398 108.398 108.800 -0.007 0.000 2.231 189 G HA2 -0.325 3.641 3.960 0.011 0.000 0.206 189 G HA3 -0.325 3.641 3.960 0.011 0.000 0.206 189 G C 1.408 176.318 174.900 0.017 0.000 0.996 189 G CA 0.307 45.409 45.100 0.003 0.000 0.645 189 G HN 0.228 nan 8.290 nan 0.000 0.498 190 S N 0.309 116.034 115.700 0.041 0.000 2.372 190 S HA 0.024 4.500 4.470 0.011 0.000 0.227 190 S C 1.211 175.838 174.600 0.045 0.000 1.044 190 S CA 1.976 60.215 58.200 0.066 0.000 1.050 190 S CB -0.305 62.986 63.200 0.151 0.000 0.901 190 S HN 1.061 nan 8.310 nan 0.000 0.447 191 M N -0.300 119.313 119.600 0.020 0.000 2.520 191 M HA 0.466 4.952 4.480 0.011 0.000 0.283 191 M C -0.312 175.977 176.300 -0.019 0.000 1.237 191 M CA -0.951 54.353 55.300 0.007 0.000 0.885 191 M CB 1.633 34.241 32.600 0.012 0.000 1.727 191 M HN 0.082 nan 8.290 nan 0.000 0.468 192 T N -1.325 113.232 114.554 0.004 0.000 2.698 192 T HA 0.275 4.632 4.350 0.011 0.000 0.295 192 T C 0.697 175.412 174.700 0.026 0.000 1.007 192 T CA -0.129 61.987 62.100 0.027 0.000 0.980 192 T CB 0.786 69.686 68.868 0.053 0.000 1.036 192 T HN 0.625 nan 8.240 nan 0.000 0.526 193 F N 0.932 120.847 119.950 -0.058 0.000 2.095 193 F HA 0.017 4.550 4.527 0.010 0.000 0.298 193 F C 2.793 178.543 175.800 -0.084 0.000 1.104 193 F CA 1.789 59.743 58.000 -0.076 0.000 1.232 193 F CB -0.713 38.245 39.000 -0.070 0.000 0.987 193 F HN 0.714 nan 8.300 nan 0.000 0.475 194 A N -0.616 122.338 122.820 0.223 0.000 2.067 194 A HA -0.159 4.167 4.320 0.011 0.000 0.219 194 A C 1.985 179.599 177.584 0.049 0.000 1.158 194 A CA 1.664 53.770 52.037 0.115 0.000 0.661 194 A CB -0.652 18.394 19.000 0.077 0.000 0.801 194 A HN 0.536 nan 8.150 nan 0.000 0.452 195 E N -0.363 119.856 120.200 0.032 0.000 2.076 195 E HA -0.001 4.355 4.350 0.011 0.000 0.190 195 E C 2.346 178.926 176.600 -0.033 0.000 0.979 195 E CA 0.707 57.113 56.400 0.010 0.000 0.807 195 E CB -0.210 29.500 29.700 0.016 0.000 0.761 195 E HN 0.601 nan 8.360 nan 0.000 0.454 196 A N 1.859 124.623 122.820 -0.094 0.000 1.902 196 A HA -0.225 4.101 4.320 0.011 0.000 0.217 196 A C 1.952 179.419 177.584 -0.194 0.000 1.181 196 A CA 1.391 53.322 52.037 -0.176 0.000 0.623 196 A CB -0.291 18.525 19.000 -0.307 0.000 0.818 196 A HN 0.032 nan 8.150 nan 0.000 0.443 197 K N -0.682 119.608 120.400 -0.183 0.000 2.032 197 K HA -0.163 4.163 4.320 0.011 0.000 0.209 197 K C 2.005 178.341 176.600 -0.440 0.000 1.048 197 K CA 1.469 57.556 56.287 -0.333 0.000 0.927 197 K CB -0.154 32.230 32.500 -0.194 0.000 0.712 197 K HN 0.372 nan 8.250 nan 0.000 0.441 198 E N 0.362 120.490 120.200 -0.120 0.000 2.107 198 E HA -0.087 4.270 4.350 0.011 0.000 0.191 198 E C 1.965 178.602 176.600 0.061 0.000 0.982 198 E CA 0.865 57.295 56.400 0.049 0.000 0.809 198 E CB -0.088 29.674 29.700 0.102 0.000 0.756 198 E HN 0.276 nan 8.360 nan 0.000 0.459 199 A N 1.278 124.110 122.820 0.019 0.000 1.908 199 A HA -0.186 4.141 4.320 0.011 0.000 0.218 199 A C 2.234 179.863 177.584 0.075 0.000 1.181 199 A CA 1.366 53.444 52.037 0.069 0.000 0.627 199 A CB -0.646 18.385 19.000 0.052 0.000 0.818 199 A HN 0.269 nan 8.150 nan 0.000 0.445 200 L N -1.351 119.837 121.223 -0.058 0.000 2.012 200 L HA -0.161 4.186 4.340 0.011 0.000 0.210 200 L C 2.300 179.255 176.870 0.142 0.000 1.073 200 L CA 1.982 56.792 54.840 -0.050 0.000 0.748 200 L CB -0.969 40.962 42.059 -0.214 0.000 0.891 200 L HN 0.470 nan 8.230 nan 0.000 0.431 201 Y N 0.045 120.432 120.300 0.145 0.000 2.200 201 Y HA -0.161 4.396 4.550 0.010 0.000 0.290 201 Y C 2.517 178.497 175.900 0.134 0.000 1.137 201 Y CA 0.947 59.130 58.100 0.138 0.000 1.163 201 Y CB -1.135 37.386 38.460 0.102 0.000 0.988 201 Y HN 0.276 nan 8.280 nan 0.000 0.518 202 D N -1.006 119.562 120.400 0.281 0.000 2.123 202 D HA -0.244 4.403 4.640 0.011 0.000 0.196 202 D C 2.055 178.478 176.300 0.206 0.000 0.992 202 D CA 1.427 55.549 54.000 0.204 0.000 0.833 202 D CB -0.883 40.020 40.800 0.171 0.000 0.954 202 D HN 0.390 nan 8.370 nan 0.000 0.455 203 Y N 1.289 121.674 120.300 0.142 0.000 2.128 203 Y HA -0.206 4.351 4.550 0.011 0.000 0.284 203 Y C 2.198 178.179 175.900 0.135 0.000 1.154 203 Y CA 1.490 59.674 58.100 0.140 0.000 1.149 203 Y CB -0.361 38.183 38.460 0.140 0.000 0.976 203 Y HN -0.067 nan 8.280 nan 0.000 0.505 204 L N -0.731 120.616 121.223 0.207 0.000 2.072 204 L HA -0.168 4.178 4.340 0.011 0.000 0.205 204 L C 2.401 179.298 176.870 0.046 0.000 1.079 204 L CA 1.126 56.046 54.840 0.134 0.000 0.752 204 L CB -0.570 41.664 42.059 0.293 0.000 0.906 204 L HN 0.230 nan 8.230 nan 0.000 0.436 205 I N 0.161 120.776 120.570 0.076 0.000 2.113 205 I HA -0.280 3.896 4.170 0.011 0.000 0.242 205 I C -0.355 175.763 176.117 0.002 0.000 1.064 205 I CA 1.826 63.150 61.300 0.040 0.000 1.320 205 I CB -1.657 36.373 38.000 0.050 0.000 1.028 205 I HN 0.222 nan 8.210 nan 0.000 0.406 206 P HA -0.137 nan 4.420 nan 0.000 0.216 206 P C 1.829 179.100 177.300 -0.047 0.000 1.150 206 P CA 1.575 64.653 63.100 -0.035 0.000 0.837 206 P CB -0.080 31.590 31.700 -0.050 0.000 0.786 207 I N -1.537 118.985 120.570 -0.080 0.000 2.226 207 I HA -0.217 3.959 4.170 0.011 0.000 0.245 207 I C 2.292 178.392 176.117 -0.028 0.000 1.100 207 I CA 1.334 62.591 61.300 -0.071 0.000 1.374 207 I CB -0.655 37.276 38.000 -0.114 0.000 1.057 207 I HN -0.133 nan 8.210 nan 0.000 0.413 208 I N 0.530 121.095 120.570 -0.009 0.000 2.142 208 I HA -0.248 3.928 4.170 0.011 0.000 0.240 208 I C 2.650 178.768 176.117 0.002 0.000 1.078 208 I CA 1.322 62.627 61.300 0.009 0.000 1.343 208 I CB -0.432 37.584 38.000 0.027 0.000 1.046 208 I HN 0.193 nan 8.210 nan 0.000 0.405 209 E N 0.404 120.604 120.200 -0.001 0.000 2.097 209 E HA -0.314 4.043 4.350 0.011 0.000 0.196 209 E C 2.057 178.653 176.600 -0.006 0.000 1.000 209 E CA 1.412 57.810 56.400 -0.002 0.000 0.804 209 E CB -0.408 29.290 29.700 -0.002 0.000 0.740 209 E HN 0.589 nan 8.360 nan 0.000 0.454 210 Q N 0.298 120.091 119.800 -0.012 0.000 2.123 210 Q HA -0.043 4.303 4.340 0.011 0.000 0.199 210 Q C 1.975 177.968 176.000 -0.012 0.000 0.966 210 Q CA 0.705 56.500 55.803 -0.013 0.000 0.845 210 Q CB 0.139 28.866 28.738 -0.019 0.000 0.907 210 Q HN 0.121 nan 8.270 nan 0.000 0.439 211 R N -0.332 120.161 120.500 -0.012 0.000 2.307 211 R HA 0.044 4.391 4.340 0.011 0.000 0.199 211 R C 2.060 178.356 176.300 -0.007 0.000 1.000 211 R CA 0.223 56.317 56.100 -0.011 0.000 1.023 211 R CB 0.115 30.407 30.300 -0.013 0.000 0.908 211 R HN 0.160 nan 8.270 nan 0.000 0.473 212 R N 0.301 120.798 120.500 -0.004 0.000 2.120 212 R HA -0.107 4.239 4.340 0.011 0.000 0.234 212 R C 1.819 178.116 176.300 -0.005 0.000 1.123 212 R CA 1.050 57.148 56.100 -0.003 0.000 0.975 212 R CB 0.053 30.353 30.300 -0.001 0.000 0.866 212 R HN 0.291 nan 8.270 nan 0.000 0.446 213 Q N 0.162 119.959 119.800 -0.006 0.000 2.259 213 Q HA 0.001 4.348 4.340 0.011 0.000 0.201 213 Q C 0.386 176.382 176.000 -0.008 0.000 0.938 213 Q CA 0.799 56.598 55.803 -0.006 0.000 0.872 213 Q CB 0.400 29.134 28.738 -0.006 0.000 0.971 213 Q HN -0.067 nan 8.270 nan 0.000 0.494 214 K N 1.558 121.952 120.400 -0.009 0.000 2.756 214 K HA 0.238 4.564 4.320 0.011 0.000 0.218 214 K C -2.763 173.830 176.600 -0.012 0.000 1.057 214 K CA -1.681 54.600 56.287 -0.010 0.000 1.056 214 K CB 1.157 33.652 32.500 -0.010 0.000 1.235 214 K HN -0.160 nan 8.250 nan 0.000 0.547 215 P HA 0.269 nan 4.420 nan 0.000 0.274 215 P C -0.043 177.247 177.300 -0.016 0.000 1.237 215 P CA -0.244 62.848 63.100 -0.013 0.000 0.793 215 P CB 1.417 33.110 31.700 -0.012 0.000 0.977 216 G N -0.257 108.532 108.800 -0.019 0.000 2.795 216 G HA2 0.446 4.412 3.960 0.011 0.000 0.267 216 G HA3 0.446 4.412 3.960 0.011 0.000 0.267 216 G C 0.367 175.253 174.900 -0.023 0.000 1.362 216 G CA -0.272 44.815 45.100 -0.022 0.000 1.048 216 G HN 0.518 nan 8.290 nan 0.000 0.547 217 T N -1.355 113.184 114.554 -0.026 0.000 3.244 217 T HA 0.181 4.537 4.350 0.011 0.000 0.254 217 T C 0.260 174.938 174.700 -0.037 0.000 1.024 217 T CA 0.065 62.149 62.100 -0.028 0.000 0.920 217 T CB -0.638 68.215 68.868 -0.025 0.000 1.042 217 T HN 0.562 nan 8.240 nan 0.000 0.572 218 D N 0.221 120.595 120.400 -0.043 0.000 2.348 218 D HA 0.390 5.037 4.640 0.011 0.000 0.249 218 D C 1.360 177.624 176.300 -0.060 0.000 1.110 218 D CA -0.411 53.551 54.000 -0.063 0.000 0.967 218 D CB 1.671 42.427 40.800 -0.073 0.000 1.139 218 D HN 0.101 nan 8.370 nan 0.000 0.466 219 A N 1.521 124.290 122.820 -0.085 0.000 1.940 219 A HA -0.144 4.182 4.320 0.011 0.000 0.219 219 A C 2.329 179.895 177.584 -0.030 0.000 1.176 219 A CA 1.054 53.053 52.037 -0.063 0.000 0.631 219 A CB -0.767 18.174 19.000 -0.098 0.000 0.814 219 A HN 0.677 nan 8.150 nan 0.000 0.446 220 I N -0.319 120.228 120.570 -0.038 0.000 2.252 220 I HA -0.220 3.957 4.170 0.011 0.000 0.245 220 I C 2.667 178.786 176.117 0.003 0.000 1.102 220 I CA 1.430 62.731 61.300 0.002 0.000 1.385 220 I CB -0.248 37.754 38.000 0.003 0.000 1.064 220 I HN 0.234 nan 8.210 nan 0.000 0.414 221 S N 0.865 116.558 115.700 -0.012 0.000 2.368 221 S HA -0.133 4.344 4.470 0.011 0.000 0.225 221 S C 1.989 176.586 174.600 -0.005 0.000 1.030 221 S CA 1.327 59.521 58.200 -0.010 0.000 0.999 221 S CB -0.334 62.855 63.200 -0.018 0.000 0.844 221 S HN 0.335 nan 8.310 nan 0.000 0.459 222 I N 1.046 121.612 120.570 -0.007 0.000 2.202 222 I HA -0.121 4.055 4.170 0.011 0.000 0.242 222 I C 2.126 178.248 176.117 0.009 0.000 1.091 222 I CA 0.897 62.195 61.300 -0.004 0.000 1.368 222 I CB -0.439 37.556 38.000 -0.008 0.000 1.058 222 I HN 0.142 nan 8.210 nan 0.000 0.410 223 V N 0.980 120.907 119.914 0.021 0.000 2.427 223 V HA -0.213 3.913 4.120 0.011 0.000 0.248 223 V C 2.681 178.800 176.094 0.041 0.000 1.051 223 V CA 1.778 64.103 62.300 0.042 0.000 1.048 223 V CB -0.930 30.932 31.823 0.065 0.000 0.666 223 V HN 0.470 nan 8.190 nan 0.000 0.456 224 A N 0.428 123.266 122.820 0.030 0.000 1.930 224 A HA -0.143 4.183 4.320 0.011 0.000 0.217 224 A C 1.707 179.301 177.584 0.016 0.000 1.175 224 A CA 1.607 53.660 52.037 0.025 0.000 0.627 224 A CB -0.418 18.592 19.000 0.017 0.000 0.815 224 A HN 0.593 nan 8.150 nan 0.000 0.443 225 N N 0.448 119.153 118.700 0.008 0.000 2.327 225 N HA 0.150 4.897 4.740 0.011 0.000 0.231 225 N C 0.425 175.933 175.510 -0.004 0.000 1.130 225 N CA 0.551 53.601 53.050 0.001 0.000 0.845 225 N CB 0.416 38.901 38.487 -0.004 0.000 1.073 225 N HN 0.391 nan 8.380 nan 0.000 0.496 226 G N 0.018 108.819 108.800 0.000 0.000 2.476 226 G HA2 0.301 4.268 3.960 0.011 0.000 0.286 226 G HA3 0.301 4.268 3.960 0.011 0.000 0.286 226 G C -0.155 174.728 174.900 -0.028 0.000 1.177 226 G CA -0.295 44.797 45.100 -0.013 0.000 0.870 226 G HN 0.012 nan 8.290 nan 0.000 0.528 227 Q N -0.333 119.435 119.800 -0.052 0.000 2.316 227 Q HA 0.502 4.849 4.340 0.011 0.000 0.264 227 Q C -1.156 174.769 176.000 -0.124 0.000 0.987 227 Q CA -0.695 55.066 55.803 -0.069 0.000 0.852 227 Q CB 2.623 31.327 28.738 -0.058 0.000 1.287 227 Q HN 0.306 nan 8.270 nan 0.000 0.448 228 V N 3.767 123.591 119.914 -0.150 0.000 2.638 228 V HA 0.256 4.383 4.120 0.011 0.000 0.306 228 V C -0.456 175.521 176.094 -0.194 0.000 1.052 228 V CA -0.536 61.603 62.300 -0.268 0.000 0.885 228 V CB 1.586 33.124 31.823 -0.476 0.000 0.999 228 V HN 0.865 nan 8.190 nan 0.000 0.424 229 N N 4.986 123.571 118.700 -0.192 0.000 2.702 229 N HA -0.233 4.514 4.740 0.011 0.000 0.261 229 N C 1.132 176.596 175.510 -0.077 0.000 0.965 229 N CA 1.572 54.553 53.050 -0.115 0.000 0.795 229 N CB -0.831 37.600 38.487 -0.094 0.000 0.909 229 N HN 1.630 nan 8.380 nan 0.000 0.546 230 G N -1.206 107.550 108.800 -0.073 0.000 2.253 230 G HA2 -0.371 3.595 3.960 0.011 0.000 0.251 230 G HA3 -0.371 3.595 3.960 0.011 0.000 0.251 230 G C 0.121 174.996 174.900 -0.043 0.000 0.998 230 G CA 0.861 45.931 45.100 -0.050 0.000 0.621 230 G HN 0.841 nan 8.290 nan 0.000 0.524 231 R N -0.147 120.325 120.500 -0.047 0.000 2.854 231 R HA 0.773 5.120 4.340 0.011 0.000 0.271 231 R C -3.286 172.994 176.300 -0.033 0.000 0.994 231 R CA -2.443 53.638 56.100 -0.032 0.000 0.945 231 R CB 0.313 30.601 30.300 -0.020 0.000 1.194 231 R HN 0.102 nan 8.270 nan 0.000 0.476 232 P HA 0.081 nan 4.420 nan 0.000 0.271 232 P C -0.285 177.016 177.300 0.000 0.000 1.218 232 P CA -0.340 62.752 63.100 -0.013 0.000 0.780 232 P CB 0.495 32.191 31.700 -0.006 0.000 0.901 233 I N 2.183 122.758 120.570 0.009 0.000 2.752 233 I HA 0.023 4.200 4.170 0.011 0.000 0.287 233 I C 0.816 176.962 176.117 0.048 0.000 1.188 233 I CA 0.231 61.559 61.300 0.047 0.000 1.427 233 I CB 0.578 38.620 38.000 0.069 0.000 1.365 233 I HN 0.424 nan 8.210 nan 0.000 0.585 234 T N 2.467 117.060 114.554 0.064 0.000 2.828 234 T HA 0.157 4.514 4.350 0.011 0.000 0.290 234 T C 1.105 175.823 174.700 0.030 0.000 1.019 234 T CA -0.400 61.724 62.100 0.040 0.000 1.031 234 T CB 1.465 70.355 68.868 0.036 0.000 1.001 234 T HN 0.670 nan 8.240 nan 0.000 0.531 235 S N 0.616 116.323 115.700 0.012 0.000 2.382 235 S HA -0.130 4.346 4.470 0.011 0.000 0.228 235 S C 1.678 176.262 174.600 -0.027 0.000 1.027 235 S CA 1.561 59.761 58.200 -0.000 0.000 0.991 235 S CB -0.674 62.524 63.200 -0.003 0.000 0.823 235 S HN 0.980 nan 8.310 nan 0.000 0.469 236 D N 1.023 121.400 120.400 -0.039 0.000 2.092 236 D HA -0.162 4.485 4.640 0.011 0.000 0.193 236 D C 1.925 178.174 176.300 -0.085 0.000 0.994 236 D CA 1.524 55.471 54.000 -0.087 0.000 0.828 236 D CB -0.113 40.646 40.800 -0.068 0.000 0.963 236 D HN 0.468 nan 8.370 nan 0.000 0.450 237 E N -0.095 120.095 120.200 -0.017 0.000 2.051 237 E HA -0.146 4.210 4.350 0.011 0.000 0.192 237 E C 2.215 178.843 176.600 0.047 0.000 0.991 237 E CA 0.963 57.371 56.400 0.015 0.000 0.799 237 E CB -0.236 29.556 29.700 0.153 0.000 0.748 237 E HN 0.384 nan 8.360 nan 0.000 0.449 238 A N 2.417 125.275 122.820 0.063 0.000 1.883 238 A HA -0.290 4.037 4.320 0.011 0.000 0.217 238 A C 2.134 179.758 177.584 0.066 0.000 1.186 238 A CA 2.167 54.248 52.037 0.074 0.000 0.624 238 A CB -0.614 18.422 19.000 0.060 0.000 0.822 238 A HN 0.269 nan 8.150 nan 0.000 0.444 239 K N -0.546 119.859 120.400 0.009 0.000 2.097 239 K HA -0.118 4.209 4.320 0.011 0.000 0.205 239 K C 1.921 178.564 176.600 0.071 0.000 1.050 239 K CA 1.471 57.765 56.287 0.011 0.000 0.938 239 K CB -0.268 32.146 32.500 -0.143 0.000 0.718 239 K HN 0.383 nan 8.250 nan 0.000 0.442 240 R N -0.039 120.452 120.500 -0.014 0.000 2.193 240 R HA 0.135 4.482 4.340 0.011 0.000 0.213 240 R C 2.314 178.778 176.300 0.273 0.000 1.055 240 R CA 1.115 57.312 56.100 0.163 0.000 0.995 240 R CB -0.131 30.174 30.300 0.009 0.000 0.893 240 R HN 0.275 nan 8.270 nan 0.000 0.459 241 M N -0.563 119.130 119.600 0.155 0.000 2.134 241 M HA -0.148 4.339 4.480 0.011 0.000 0.262 241 M C 2.259 178.636 176.300 0.128 0.000 1.076 241 M CA 1.301 56.682 55.300 0.134 0.000 1.143 241 M CB -0.101 32.578 32.600 0.131 0.000 1.346 241 M HN 0.241 nan 8.290 nan 0.000 0.421 242 C N 0.358 119.755 119.300 0.162 0.000 2.413 242 C HA -0.130 4.337 4.460 0.011 0.000 0.276 242 C C 2.804 177.885 174.990 0.153 0.000 1.248 242 C CA 1.095 60.230 59.018 0.194 0.000 1.742 242 C CB -1.888 25.989 27.740 0.228 0.000 2.017 242 C HN 0.779 nan 8.230 nan 0.000 0.481 243 G N 0.340 109.257 108.800 0.196 0.000 2.476 243 G HA2 -0.269 3.698 3.960 0.011 0.000 0.218 243 G HA3 -0.269 3.698 3.960 0.011 0.000 0.218 243 G C 1.495 176.101 174.900 -0.490 0.000 1.164 243 G CA 1.253 46.410 45.100 0.095 0.000 0.768 243 G HN 0.479 nan 8.290 nan 0.000 0.560 244 L N 0.405 121.281 121.223 -0.577 0.000 2.093 244 L HA 0.169 4.515 4.340 0.011 0.000 0.208 244 L C 2.670 179.348 176.870 -0.320 0.000 1.085 244 L CA 1.188 55.613 54.840 -0.692 0.000 0.755 244 L CB -0.354 41.516 42.059 -0.316 0.000 0.904 244 L HN 0.230 nan 8.230 nan 0.000 0.435 245 L N -1.404 119.744 121.223 -0.126 0.000 2.131 245 L HA -0.192 4.155 4.340 0.011 0.000 0.210 245 L C 2.345 179.159 176.870 -0.093 0.000 1.092 245 L CA 0.712 55.556 54.840 0.007 0.000 0.759 245 L CB -0.630 41.539 42.059 0.183 0.000 0.903 245 L HN 0.366 nan 8.230 nan 0.000 0.435 246 L N 0.196 121.197 121.223 -0.370 0.000 1.982 246 L HA -0.109 4.238 4.340 0.011 0.000 0.206 246 L C 2.508 179.078 176.870 -0.501 0.000 1.078 246 L CA 2.112 56.437 54.840 -0.858 0.000 0.749 246 L CB -0.674 40.817 42.059 -0.946 0.000 0.894 246 L HN 0.130 nan 8.230 nan 0.000 0.436 247 V N -1.693 117.963 119.914 -0.430 0.000 2.626 247 V HA 0.039 4.165 4.120 0.011 0.000 0.252 247 V C 2.255 178.216 176.094 -0.223 0.000 1.067 247 V CA 1.482 63.594 62.300 -0.312 0.000 1.081 247 V CB -1.853 29.806 31.823 -0.274 0.000 0.686 247 V HN 0.477 nan 8.190 nan 0.000 0.468 248 G N 0.786 109.449 108.800 -0.229 0.000 2.422 248 G HA2 -0.027 3.940 3.960 0.011 0.000 0.218 248 G HA3 -0.027 3.940 3.960 0.011 0.000 0.218 248 G C 1.367 176.230 174.900 -0.063 0.000 1.146 248 G CA 0.677 45.708 45.100 -0.115 0.000 0.769 248 G HN 0.847 nan 8.290 nan 0.000 0.547 249 G N -0.649 108.103 108.800 -0.080 0.000 3.371 249 G HA2 0.376 4.343 3.960 0.011 0.000 0.248 249 G HA3 0.376 4.343 3.960 0.011 0.000 0.248 249 G C 0.992 175.862 174.900 -0.050 0.000 1.161 249 G CA -0.092 44.984 45.100 -0.039 0.000 0.796 249 G HN 0.265 nan 8.290 nan 0.000 0.539 250 L N -0.487 120.689 121.223 -0.079 0.000 2.630 250 L HA 0.327 4.674 4.340 0.011 0.000 0.180 250 L C 2.224 179.073 176.870 -0.035 0.000 1.221 250 L CA 0.910 55.704 54.840 -0.077 0.000 0.853 250 L CB -0.492 41.486 42.059 -0.134 0.000 1.172 250 L HN 0.052 nan 8.230 nan 0.000 0.508 251 D N -0.570 119.805 120.400 -0.041 0.000 2.106 251 D HA -0.214 4.432 4.640 0.011 0.000 0.191 251 D C 2.033 178.348 176.300 0.025 0.000 0.997 251 D CA 2.209 56.198 54.000 -0.018 0.000 0.834 251 D CB -0.019 40.768 40.800 -0.022 0.000 0.956 251 D HN 0.458 nan 8.370 nan 0.000 0.448 252 T N -1.541 113.037 114.554 0.040 0.000 2.635 252 T HA -0.182 4.174 4.350 0.011 0.000 0.267 252 T C 2.229 177.016 174.700 0.145 0.000 1.040 252 T CA 2.065 64.214 62.100 0.083 0.000 1.156 252 T CB -1.035 67.873 68.868 0.065 0.000 0.863 252 T HN 0.019 nan 8.240 nan 0.000 0.430 253 V N 1.370 121.361 119.914 0.128 0.000 2.307 253 V HA -0.126 4.001 4.120 0.011 0.000 0.245 253 V C 2.997 179.208 176.094 0.196 0.000 1.045 253 V CA 1.409 63.824 62.300 0.191 0.000 1.024 253 V CB -0.757 31.150 31.823 0.139 0.000 0.651 253 V HN 0.404 nan 8.190 nan 0.000 0.449 254 V N 0.763 120.739 119.914 0.105 0.000 2.282 254 V HA -0.280 3.846 4.120 0.011 0.000 0.249 254 V C 2.268 178.392 176.094 0.051 0.000 1.057 254 V CA 2.343 64.683 62.300 0.066 0.000 1.032 254 V CB -0.778 31.045 31.823 0.001 0.000 0.645 254 V HN 0.590 nan 8.190 nan 0.000 0.447 255 N N -0.961 117.759 118.700 0.033 0.000 2.300 255 N HA -0.066 4.680 4.740 0.011 0.000 0.179 255 N C 1.705 177.202 175.510 -0.021 0.000 1.016 255 N CA 1.111 54.110 53.050 -0.085 0.000 0.876 255 N CB -0.222 38.228 38.487 -0.061 0.000 0.979 255 N HN 0.512 nan 8.380 nan 0.000 0.432 256 F N 2.097 122.100 119.950 0.088 0.000 2.146 256 F HA 0.014 4.548 4.527 0.011 0.000 0.298 256 F C 2.094 177.972 175.800 0.130 0.000 1.096 256 F CA 0.889 58.998 58.000 0.182 0.000 1.275 256 F CB -0.335 38.741 39.000 0.126 0.000 1.008 256 F HN -0.107 nan 8.300 nan 0.000 0.480 257 L N -0.711 120.560 121.223 0.080 0.000 2.083 257 L HA -0.235 4.111 4.340 0.011 0.000 0.209 257 L C 2.507 179.329 176.870 -0.079 0.000 1.083 257 L CA 1.407 56.277 54.840 0.049 0.000 0.752 257 L CB -0.914 41.349 42.059 0.339 0.000 0.899 257 L HN 0.071 nan 8.230 nan 0.000 0.433 258 S N -0.433 115.236 115.700 -0.052 0.000 2.368 258 S HA -0.133 4.343 4.470 0.011 0.000 0.225 258 S C 1.787 176.155 174.600 -0.386 0.000 1.030 258 S CA 1.231 59.325 58.200 -0.176 0.000 0.999 258 S CB -0.336 62.752 63.200 -0.186 0.000 0.844 258 S HN 0.207 nan 8.310 nan 0.000 0.459 259 F N 2.234 121.931 119.950 -0.422 0.000 2.102 259 F HA -0.101 4.433 4.527 0.011 0.000 0.298 259 F C 2.791 178.043 175.800 -0.914 0.000 1.105 259 F CA 0.873 58.476 58.000 -0.662 0.000 1.239 259 F CB -1.087 37.518 39.000 -0.658 0.000 0.991 259 F HN 0.100 nan 8.300 nan 0.000 0.474 260 S N -0.283 115.031 115.700 -0.643 0.000 2.348 260 S HA -0.196 4.280 4.470 0.011 0.000 0.221 260 S C 2.123 176.523 174.600 -0.334 0.000 1.033 260 S CA 1.339 59.233 58.200 -0.509 0.000 1.010 260 S CB -0.281 62.626 63.200 -0.488 0.000 0.891 260 S HN 0.194 nan 8.310 nan 0.000 0.442 261 M N 1.251 120.567 119.600 -0.473 0.000 2.175 261 M HA -0.037 4.450 4.480 0.011 0.000 0.264 261 M C 2.218 178.317 176.300 -0.335 0.000 1.063 261 M CA 1.163 56.121 55.300 -0.570 0.000 1.119 261 M CB -1.286 30.526 32.600 -1.314 0.000 1.377 261 M HN 0.459 nan 8.290 nan 0.000 0.415 262 E N 0.158 120.176 120.200 -0.303 0.000 2.038 262 E HA -0.255 4.101 4.350 0.011 0.000 0.195 262 E C 2.005 178.546 176.600 -0.098 0.000 1.000 262 E CA 1.506 57.814 56.400 -0.154 0.000 0.803 262 E CB -0.282 29.368 29.700 -0.084 0.000 0.750 262 E HN 0.338 nan 8.360 nan 0.000 0.448 263 F N 1.465 121.249 119.950 -0.277 0.000 2.046 263 F HA -0.209 4.325 4.527 0.011 0.000 0.297 263 F C 2.053 177.782 175.800 -0.118 0.000 1.123 263 F CA 1.727 59.621 58.000 -0.177 0.000 1.199 263 F CB -0.445 38.441 39.000 -0.191 0.000 0.972 263 F HN 0.026 nan 8.300 nan 0.000 0.474 264 L N 0.005 121.102 121.223 -0.211 0.000 2.127 264 L HA -0.224 4.122 4.340 0.011 0.000 0.211 264 L C 2.721 179.325 176.870 -0.443 0.000 1.089 264 L CA 1.135 55.803 54.840 -0.286 0.000 0.757 264 L CB -1.164 40.889 42.059 -0.010 0.000 0.899 264 L HN 0.315 nan 8.230 nan 0.000 0.434 265 A N -0.217 122.417 122.820 -0.311 0.000 2.015 265 A HA -0.158 4.169 4.320 0.011 0.000 0.219 265 A C 2.179 179.586 177.584 -0.295 0.000 1.163 265 A CA 1.311 53.137 52.037 -0.352 0.000 0.646 265 A CB -0.191 18.811 19.000 0.005 0.000 0.806 265 A HN 0.338 nan 8.150 nan 0.000 0.448 266 K N -0.797 119.433 120.400 -0.283 0.000 2.374 266 K HA 0.141 4.468 4.320 0.011 0.000 0.196 266 K C 0.131 176.552 176.600 -0.299 0.000 1.023 266 K CA 0.402 56.551 56.287 -0.229 0.000 1.103 266 K CB 0.356 32.765 32.500 -0.151 0.000 0.848 266 K HN 0.233 nan 8.250 nan 0.000 0.528 267 S N 1.160 116.603 115.700 -0.428 0.000 2.389 267 S HA 0.271 4.748 4.470 0.011 0.000 0.201 267 S C -2.399 172.055 174.600 -0.243 0.000 1.422 267 S CA -1.620 56.358 58.200 -0.370 0.000 1.216 267 S CB 0.733 63.539 63.200 -0.658 0.000 1.130 267 S HN -0.126 nan 8.310 nan 0.000 0.465 268 P HA -0.099 nan 4.420 nan 0.000 0.218 268 P C 1.203 178.451 177.300 -0.087 0.000 1.149 268 P CA 0.966 63.977 63.100 -0.148 0.000 0.817 268 P CB 0.192 31.822 31.700 -0.117 0.000 0.785 269 E N -1.026 119.131 120.200 -0.070 0.000 2.077 269 E HA -0.220 4.136 4.350 0.011 0.000 0.193 269 E C 1.912 178.449 176.600 -0.104 0.000 0.989 269 E CA 1.300 57.647 56.400 -0.089 0.000 0.800 269 E CB -0.823 28.805 29.700 -0.119 0.000 0.746 269 E HN 0.493 nan 8.360 nan 0.000 0.452 270 H N 0.553 119.584 119.070 -0.064 0.000 2.389 270 H HA 0.049 4.610 4.556 0.010 0.000 0.299 270 H C 2.258 177.681 175.328 0.159 0.000 1.081 270 H CA 1.155 57.234 56.048 0.052 0.000 1.345 270 H CB 0.054 29.826 29.762 0.017 0.000 1.393 270 H HN 0.017 nan 8.280 nan 0.000 0.520 271 R N 0.186 120.761 120.500 0.125 0.000 2.094 271 R HA -0.219 4.128 4.340 0.011 0.000 0.239 271 R C 2.280 178.625 176.300 0.074 0.000 1.137 271 R CA 1.745 57.886 56.100 0.069 0.000 0.943 271 R CB -0.249 30.003 30.300 -0.080 0.000 0.850 271 R HN 0.287 nan 8.270 nan 0.000 0.433 272 Q N 1.055 120.875 119.800 0.033 0.000 2.084 272 Q HA -0.191 4.155 4.340 0.011 0.000 0.202 272 Q C 1.824 177.853 176.000 0.049 0.000 0.978 272 Q CA 1.784 57.602 55.803 0.025 0.000 0.844 272 Q CB -0.110 28.626 28.738 -0.004 0.000 0.898 272 Q HN 0.343 nan 8.270 nan 0.000 0.426 273 E N -0.608 119.634 120.200 0.071 0.000 2.085 273 E HA -0.194 4.163 4.350 0.011 0.000 0.194 273 E C 1.732 178.407 176.600 0.125 0.000 0.994 273 E CA 1.343 57.805 56.400 0.103 0.000 0.801 273 E CB -0.115 29.668 29.700 0.140 0.000 0.743 273 E HN 0.460 nan 8.360 nan 0.000 0.453 274 L N 0.253 121.565 121.223 0.149 0.000 2.179 274 L HA -0.065 4.282 4.340 0.011 0.000 0.208 274 L C 2.447 179.354 176.870 0.062 0.000 1.096 274 L CA 0.316 55.209 54.840 0.088 0.000 0.779 274 L CB -0.227 41.873 42.059 0.068 0.000 0.922 274 L HN 0.194 nan 8.230 nan 0.000 0.443 275 I N 0.160 120.770 120.570 0.067 0.000 2.142 275 I HA -0.278 3.899 4.170 0.011 0.000 0.240 275 I C 2.370 178.510 176.117 0.038 0.000 1.078 275 I CA 1.544 62.874 61.300 0.049 0.000 1.343 275 I CB -0.168 37.859 38.000 0.045 0.000 1.046 275 I HN 0.249 nan 8.210 nan 0.000 0.405 276 E N 0.424 120.647 120.200 0.039 0.000 2.216 276 E HA -0.038 4.319 4.350 0.011 0.000 0.192 276 E C 0.446 177.066 176.600 0.033 0.000 0.988 276 E CA 0.563 56.982 56.400 0.031 0.000 0.834 276 E CB 0.228 29.945 29.700 0.028 0.000 0.772 276 E HN 0.360 nan 8.360 nan 0.000 0.479 277 R N 0.921 121.445 120.500 0.041 0.000 2.748 277 R HA 0.153 4.499 4.340 0.011 0.000 0.283 277 R C -2.213 174.105 176.300 0.031 0.000 1.507 277 R CA -1.229 54.894 56.100 0.038 0.000 1.666 277 R CB 0.798 31.127 30.300 0.050 0.000 1.237 277 R HN 0.059 nan 8.270 nan 0.000 0.633 278 P HA -0.208 nan 4.420 nan 0.000 0.221 278 P C 1.071 178.379 177.300 0.013 0.000 1.145 278 P CA 1.200 64.311 63.100 0.018 0.000 0.795 278 P CB 0.342 32.055 31.700 0.021 0.000 0.775 279 E N 1.219 121.429 120.200 0.017 0.000 2.338 279 E HA -0.174 4.182 4.350 0.011 0.000 0.197 279 E C 1.636 178.243 176.600 0.012 0.000 1.007 279 E CA 0.830 57.240 56.400 0.017 0.000 0.849 279 E CB -0.689 29.023 29.700 0.021 0.000 0.774 279 E HN 0.295 nan 8.360 nan 0.000 0.506 280 R N 0.206 120.710 120.500 0.007 0.000 2.299 280 R HA 0.216 4.563 4.340 0.011 0.000 0.197 280 R C 2.357 178.612 176.300 -0.074 0.000 0.971 280 R CA 0.303 56.398 56.100 -0.008 0.000 1.030 280 R CB -0.202 30.112 30.300 0.024 0.000 0.932 280 R HN 0.210 nan 8.270 nan 0.000 0.477 281 I N 1.355 121.885 120.570 -0.066 0.000 2.208 281 I HA -0.217 3.960 4.170 0.011 0.000 0.245 281 I C -0.819 175.260 176.117 -0.065 0.000 1.097 281 I CA 1.398 62.642 61.300 -0.094 0.000 1.363 281 I CB -0.878 37.099 38.000 -0.039 0.000 1.051 281 I HN 0.052 nan 8.210 nan 0.000 0.413 282 P HA -0.143 nan 4.420 nan 0.000 0.217 282 P C 1.504 178.814 177.300 0.017 0.000 1.150 282 P CA 1.686 64.797 63.100 0.019 0.000 0.832 282 P CB -0.014 31.707 31.700 0.035 0.000 0.787 283 A N 0.181 123.003 122.820 0.003 0.000 1.902 283 A HA -0.142 4.185 4.320 0.011 0.000 0.217 283 A C 2.331 179.909 177.584 -0.010 0.000 1.181 283 A CA 2.173 54.224 52.037 0.024 0.000 0.623 283 A CB -1.639 17.388 19.000 0.046 0.000 0.818 283 A HN 0.186 nan 8.150 nan 0.000 0.443 284 A N -0.868 121.839 122.820 -0.189 0.000 1.908 284 A HA -0.243 4.083 4.320 0.011 0.000 0.218 284 A C 2.435 179.934 177.584 -0.142 0.000 1.181 284 A CA 1.840 53.575 52.037 -0.504 0.000 0.627 284 A CB -1.540 16.775 19.000 -1.142 0.000 0.818 284 A HN 0.971 nan 8.150 nan 0.000 0.445 285 C N -0.626 118.647 119.300 -0.044 0.000 2.398 285 C HA -0.162 4.305 4.460 0.011 0.000 0.276 285 C C 2.568 177.628 174.990 0.117 0.000 1.222 285 C CA 1.984 61.057 59.018 0.091 0.000 1.746 285 C CB -1.142 26.661 27.740 0.105 0.000 2.039 285 C HN 0.673 nan 8.230 nan 0.000 0.470 286 E N 0.612 120.869 120.200 0.096 0.000 2.085 286 E HA -0.201 4.156 4.350 0.011 0.000 0.194 286 E C 2.051 178.695 176.600 0.073 0.000 0.994 286 E CA 1.948 58.413 56.400 0.107 0.000 0.801 286 E CB -0.418 29.369 29.700 0.147 0.000 0.743 286 E HN 0.810 nan 8.360 nan 0.000 0.453 287 E N -0.143 120.122 120.200 0.109 0.000 2.106 287 E HA -0.108 4.249 4.350 0.011 0.000 0.192 287 E C 1.909 178.542 176.600 0.054 0.000 0.984 287 E CA 1.008 57.470 56.400 0.102 0.000 0.806 287 E CB -0.268 29.569 29.700 0.229 0.000 0.750 287 E HN 0.332 nan 8.360 nan 0.000 0.458 288 L N -0.053 121.273 121.223 0.171 0.000 2.093 288 L HA -0.121 4.225 4.340 0.011 0.000 0.208 288 L C 2.474 179.552 176.870 0.347 0.000 1.085 288 L CA 0.786 55.791 54.840 0.275 0.000 0.755 288 L CB -0.409 41.883 42.059 0.389 0.000 0.904 288 L HN 0.202 nan 8.230 nan 0.000 0.435 289 L N -0.520 120.791 121.223 0.146 0.000 2.083 289 L HA -0.205 4.142 4.340 0.011 0.000 0.209 289 L C 2.880 179.481 176.870 -0.448 0.000 1.083 289 L CA 1.138 55.792 54.840 -0.309 0.000 0.752 289 L CB -0.450 41.223 42.059 -0.643 0.000 0.899 289 L HN 0.259 nan 8.230 nan 0.000 0.433 290 R N 0.247 120.521 120.500 -0.376 0.000 2.057 290 R HA -0.191 4.156 4.340 0.011 0.000 0.229 290 R C 2.482 178.605 176.300 -0.295 0.000 1.136 290 R CA 1.477 57.398 56.100 -0.298 0.000 0.952 290 R CB -0.095 30.137 30.300 -0.114 0.000 0.848 290 R HN 0.069 nan 8.270 nan 0.000 0.430 291 R N -0.145 120.128 120.500 -0.379 0.000 2.092 291 R HA -0.070 4.277 4.340 0.011 0.000 0.231 291 R C 0.542 176.303 176.300 -0.898 0.000 1.119 291 R CA 1.506 57.187 56.100 -0.698 0.000 0.970 291 R CB -0.137 29.561 30.300 -1.004 0.000 0.864 291 R HN 0.225 nan 8.270 nan 0.000 0.440 292 F N 0.127 119.960 119.950 -0.196 0.000 2.855 292 F HA 0.436 4.969 4.527 0.011 0.000 0.317 292 F C 0.347 176.033 175.800 -0.190 0.000 1.169 292 F CA -0.607 57.209 58.000 -0.306 0.000 1.299 292 F CB -0.079 38.722 39.000 -0.332 0.000 0.962 292 F HN -0.158 nan 8.300 nan 0.000 0.506 293 S N 1.650 117.263 115.700 -0.144 0.000 2.558 293 S HA 0.198 4.675 4.470 0.011 0.000 0.287 293 S C 0.990 175.447 174.600 -0.239 0.000 1.321 293 S CA 0.198 58.269 58.200 -0.216 0.000 1.048 293 S CB 0.430 63.469 63.200 -0.269 0.000 0.844 293 S HN 0.578 nan 8.310 nan 0.000 0.512 294 L N 2.285 123.391 121.223 -0.195 0.000 3.699 294 L HA 0.547 4.894 4.340 0.011 0.000 0.344 294 L C -0.755 176.014 176.870 -0.169 0.000 1.196 294 L CA -0.486 54.265 54.840 -0.149 0.000 1.202 294 L CB 0.207 42.329 42.059 0.104 0.000 1.592 294 L HN 0.349 nan 8.230 nan 0.000 0.631 295 V N 2.164 121.973 119.914 -0.174 0.000 2.539 295 V HA 0.790 4.917 4.120 0.011 0.000 0.292 295 V C 0.404 176.395 176.094 -0.173 0.000 1.045 295 V CA 0.117 62.340 62.300 -0.127 0.000 0.945 295 V CB 1.327 33.112 31.823 -0.062 0.000 0.993 295 V HN 0.342 nan 8.190 nan 0.000 0.464 296 A N 3.154 125.907 122.820 -0.112 0.000 2.702 296 A HA 0.640 4.966 4.320 0.011 0.000 0.305 296 A C -0.774 176.876 177.584 0.109 0.000 1.213 296 A CA -0.579 51.435 52.037 -0.038 0.000 0.745 296 A CB 0.388 19.313 19.000 -0.126 0.000 1.161 296 A HN 0.724 nan 8.150 nan 0.000 0.445 297 D N 0.499 121.008 120.400 0.182 0.000 2.478 297 D HA 0.777 5.424 4.640 0.011 0.000 0.263 297 D C 0.714 177.149 176.300 0.225 0.000 1.153 297 D CA 0.502 54.654 54.000 0.255 0.000 1.038 297 D CB 1.723 42.684 40.800 0.268 0.000 1.120 297 D HN 0.676 nan 8.370 nan 0.000 0.564 298 G N -1.006 107.903 108.800 0.182 0.000 2.788 298 G HA2 0.689 4.655 3.960 0.011 0.000 0.293 298 G HA3 0.689 4.655 3.960 0.011 0.000 0.293 298 G C -1.062 173.883 174.900 0.075 0.000 1.392 298 G CA -0.554 44.605 45.100 0.098 0.000 0.810 298 G HN 0.194 nan 8.290 nan 0.000 0.508 299 R N -1.278 119.265 120.500 0.072 0.000 2.817 299 R HA 0.604 4.950 4.340 0.011 0.000 0.268 299 R C -1.501 174.891 176.300 0.153 0.000 1.027 299 R CA -0.807 55.358 56.100 0.109 0.000 0.928 299 R CB 1.970 32.370 30.300 0.166 0.000 1.228 299 R HN 0.580 nan 8.270 nan 0.000 0.469 300 I N 1.264 121.920 120.570 0.143 0.000 2.509 300 I HA 0.284 4.461 4.170 0.011 0.000 0.293 300 I C -0.622 175.563 176.117 0.113 0.000 1.020 300 I CA -1.005 60.379 61.300 0.140 0.000 1.088 300 I CB 1.302 39.354 38.000 0.087 0.000 1.267 300 I HN 0.240 nan 8.210 nan 0.000 0.430 301 L N 6.562 127.852 121.223 0.110 0.000 2.462 301 L HA 0.106 4.453 4.340 0.011 0.000 0.272 301 L C 1.565 178.423 176.870 -0.020 0.000 1.166 301 L CA 0.472 55.309 54.840 -0.006 0.000 0.880 301 L CB 0.999 43.087 42.059 0.048 0.000 1.142 301 L HN 0.820 nan 8.230 nan 0.000 0.473 302 T N -1.496 113.007 114.554 -0.086 0.000 3.043 302 T HA 0.045 4.401 4.350 0.011 0.000 0.263 302 T C 0.775 175.440 174.700 -0.058 0.000 1.094 302 T CA 0.498 62.556 62.100 -0.069 0.000 1.127 302 T CB 0.165 68.968 68.868 -0.109 0.000 0.905 302 T HN 0.640 nan 8.240 nan 0.000 0.490 303 S N -0.228 115.442 115.700 -0.051 0.000 2.643 303 S HA 0.469 4.945 4.470 0.011 0.000 0.270 303 S C -2.042 172.573 174.600 0.026 0.000 1.166 303 S CA -1.190 57.002 58.200 -0.013 0.000 0.815 303 S CB 0.973 64.160 63.200 -0.021 0.000 1.139 303 S HN 0.068 nan 8.310 nan 0.000 0.472 304 D N 1.070 121.493 120.400 0.037 0.000 2.455 304 D HA 0.435 5.082 4.640 0.011 0.000 0.241 304 D C -0.930 175.454 176.300 0.141 0.000 1.138 304 D CA 1.033 55.067 54.000 0.057 0.000 0.877 304 D CB 0.024 40.842 40.800 0.029 0.000 1.187 304 D HN 0.515 nan 8.370 nan 0.000 0.451 305 Y N 0.532 120.787 120.300 -0.074 0.000 2.390 305 Y HA 0.161 4.717 4.550 0.010 0.000 0.324 305 Y C -1.109 174.738 175.900 -0.089 0.000 1.151 305 Y CA -0.942 57.076 58.100 -0.137 0.000 1.053 305 Y CB 1.304 39.575 38.460 -0.314 0.000 1.277 305 Y HN 0.315 nan 8.280 nan 0.000 0.432 306 E N 5.846 125.779 120.200 -0.445 0.000 2.130 306 E HA 0.333 4.689 4.350 0.011 0.000 0.284 306 E C -1.853 174.345 176.600 -0.670 0.000 1.018 306 E CA -0.458 55.699 56.400 -0.405 0.000 0.817 306 E CB 0.605 30.172 29.700 -0.221 0.000 1.078 306 E HN 0.431 nan 8.360 nan 0.000 0.396 307 F N 5.260 124.844 119.950 -0.611 0.000 2.496 307 F HA 0.239 4.772 4.527 0.010 0.000 0.341 307 F C -0.342 175.355 175.800 -0.171 0.000 1.134 307 F CA -0.717 56.998 58.000 -0.475 0.000 0.968 307 F CB 0.418 39.269 39.000 -0.249 0.000 1.205 307 F HN 0.625 nan 8.300 nan 0.000 0.436 308 H N 4.079 122.841 119.070 -0.512 0.000 2.626 308 H HA -0.196 4.367 4.556 0.010 0.000 0.317 308 H C 1.419 176.601 175.328 -0.243 0.000 1.140 308 H CA 1.187 56.983 56.048 -0.420 0.000 1.134 308 H CB -1.046 28.371 29.762 -0.576 0.000 1.486 308 H HN 1.166 nan 8.280 nan 0.000 0.417 309 G N -1.189 107.530 108.800 -0.136 0.000 2.159 309 G HA2 -0.297 3.670 3.960 0.011 0.000 0.256 309 G HA3 -0.297 3.670 3.960 0.011 0.000 0.256 309 G C 0.205 175.078 174.900 -0.045 0.000 0.977 309 G CA 0.267 45.323 45.100 -0.073 0.000 0.652 309 G HN 0.488 nan 8.290 nan 0.000 0.531 310 V N 0.495 120.361 119.914 -0.079 0.000 2.495 310 V HA 0.593 4.719 4.120 0.011 0.000 0.298 310 V C 0.301 176.335 176.094 -0.100 0.000 1.031 310 V CA -0.789 61.464 62.300 -0.078 0.000 0.871 310 V CB 1.845 33.569 31.823 -0.165 0.000 0.988 310 V HN 0.349 nan 8.190 nan 0.000 0.432 311 Q N 4.518 124.315 119.800 -0.004 0.000 2.344 311 Q HA 0.439 4.786 4.340 0.011 0.000 0.253 311 Q C -1.012 175.062 176.000 0.123 0.000 1.050 311 Q CA 0.305 56.134 55.803 0.043 0.000 0.912 311 Q CB 0.430 29.231 28.738 0.106 0.000 1.258 311 Q HN 0.675 nan 8.270 nan 0.000 0.443 312 L N 3.317 124.549 121.223 0.015 0.000 2.357 312 L HA 0.540 4.887 4.340 0.011 0.000 0.273 312 L C 0.156 177.099 176.870 0.121 0.000 1.080 312 L CA -0.758 54.143 54.840 0.102 0.000 0.803 312 L CB 1.242 43.271 42.059 -0.050 0.000 1.174 312 L HN 0.506 nan 8.230 nan 0.000 0.443 313 K N 2.765 123.258 120.400 0.156 0.000 2.259 313 K HA 0.284 4.610 4.320 0.011 0.000 0.252 313 K C -0.553 176.081 176.600 0.057 0.000 0.936 313 K CA -0.857 55.405 56.287 -0.041 0.000 0.810 313 K CB 1.790 34.006 32.500 -0.473 0.000 1.143 313 K HN 0.459 nan 8.250 nan 0.000 0.427 314 K N 2.019 122.431 120.400 0.019 0.000 2.504 314 K HA -0.100 4.226 4.320 0.011 0.000 0.278 314 K C 0.587 177.226 176.600 0.065 0.000 1.025 314 K CA 1.875 58.182 56.287 0.033 0.000 1.093 314 K CB -0.224 32.283 32.500 0.011 0.000 0.873 314 K HN 0.907 nan 8.250 nan 0.000 0.483 315 G N 3.199 112.052 108.800 0.088 0.000 2.225 315 G HA2 -0.229 3.738 3.960 0.011 0.000 0.254 315 G HA3 -0.229 3.738 3.960 0.011 0.000 0.254 315 G C -0.275 174.740 174.900 0.190 0.000 0.988 315 G CA 0.192 45.361 45.100 0.114 0.000 0.625 315 G HN 0.747 nan 8.290 nan 0.000 0.527 316 D N 1.576 122.140 120.400 0.274 0.000 2.472 316 D HA 0.331 4.977 4.640 0.011 0.000 0.237 316 D C 0.940 177.475 176.300 0.393 0.000 1.141 316 D CA 0.649 54.920 54.000 0.452 0.000 0.875 316 D CB 0.462 41.709 40.800 0.746 0.000 1.192 316 D HN 0.527 nan 8.370 nan 0.000 0.450 317 Q N 0.876 120.896 119.800 0.366 0.000 2.222 317 Q HA 0.602 4.948 4.340 0.011 0.000 0.252 317 Q C -0.283 175.946 176.000 0.380 0.000 0.926 317 Q CA -0.588 55.383 55.803 0.279 0.000 0.899 317 Q CB 2.478 31.311 28.738 0.158 0.000 1.250 317 Q HN 0.468 nan 8.270 nan 0.000 0.441 318 I N 2.599 123.354 120.570 0.309 0.000 2.512 318 I HA 0.246 4.422 4.170 0.011 0.000 0.287 318 I C -1.651 174.559 176.117 0.154 0.000 1.069 318 I CA -1.067 60.432 61.300 0.331 0.000 1.056 318 I CB 1.321 39.532 38.000 0.352 0.000 1.229 318 I HN 0.503 nan 8.210 nan 0.000 0.429 319 L N 8.360 129.685 121.223 0.170 0.000 2.319 319 L HA 0.429 4.776 4.340 0.011 0.000 0.280 319 L C -1.163 175.757 176.870 0.083 0.000 1.099 319 L CA 0.213 55.115 54.840 0.103 0.000 0.828 319 L CB 0.792 42.927 42.059 0.128 0.000 1.150 319 L HN 0.546 nan 8.230 nan 0.000 0.442 320 L N 7.748 128.986 121.223 0.026 0.000 2.502 320 L HA 0.397 4.744 4.340 0.011 0.000 0.247 320 L C -2.241 174.696 176.870 0.112 0.000 1.180 320 L CA -1.645 53.153 54.840 -0.071 0.000 0.956 320 L CB 0.929 42.670 42.059 -0.530 0.000 1.282 320 L HN 0.489 nan 8.230 nan 0.000 0.470 321 P HA 0.148 nan 4.420 nan 0.000 0.274 321 P C 0.270 177.592 177.300 0.037 0.000 1.291 321 P CA -0.207 62.933 63.100 0.066 0.000 0.815 321 P CB 1.075 32.822 31.700 0.077 0.000 0.897 322 Q N 2.487 122.325 119.800 0.062 0.000 2.217 322 Q HA -0.232 4.114 4.340 0.011 0.000 0.209 322 Q C 1.891 177.841 176.000 -0.083 0.000 0.988 322 Q CA 1.819 57.631 55.803 0.015 0.000 0.878 322 Q CB -0.598 28.119 28.738 -0.035 0.000 0.909 322 Q HN 0.503 nan 8.270 nan 0.000 0.424 323 M N -0.397 119.096 119.600 -0.179 0.000 2.106 323 M HA -0.225 4.261 4.480 0.011 0.000 0.259 323 M C 1.413 177.614 176.300 -0.165 0.000 1.068 323 M CA 1.604 56.755 55.300 -0.247 0.000 1.100 323 M CB -0.005 32.323 32.600 -0.452 0.000 1.351 323 M HN 0.297 nan 8.290 nan 0.000 0.404 324 L N -0.825 120.338 121.223 -0.101 0.000 2.313 324 L HA -0.088 4.258 4.340 0.011 0.000 0.214 324 L C 2.334 179.173 176.870 -0.052 0.000 1.119 324 L CA 0.366 55.174 54.840 -0.052 0.000 0.809 324 L CB -0.382 41.676 42.059 -0.001 0.000 0.933 324 L HN 0.302 nan 8.230 nan 0.000 0.449 325 S N 0.467 116.140 115.700 -0.045 0.000 2.359 325 S HA -0.153 4.323 4.470 0.011 0.000 0.224 325 S C 1.982 176.556 174.600 -0.044 0.000 1.035 325 S CA 1.518 59.693 58.200 -0.043 0.000 1.018 325 S CB -0.580 62.597 63.200 -0.037 0.000 0.876 325 S HN 0.591 nan 8.310 nan 0.000 0.448 326 G N 0.882 109.658 108.800 -0.040 0.000 2.534 326 G HA2 0.032 3.999 3.960 0.011 0.000 0.217 326 G HA3 0.032 3.999 3.960 0.011 0.000 0.217 326 G C 1.144 176.001 174.900 -0.071 0.000 1.128 326 G CA 0.177 45.257 45.100 -0.034 0.000 0.784 326 G HN 0.447 nan 8.290 nan 0.000 0.542 327 L N 0.258 121.430 121.223 -0.085 0.000 2.509 327 L HA 0.161 4.508 4.340 0.011 0.000 0.222 327 L C 0.598 177.431 176.870 -0.062 0.000 1.123 327 L CA -0.226 54.561 54.840 -0.088 0.000 0.856 327 L CB -0.007 41.998 42.059 -0.090 0.000 0.985 327 L HN 0.024 nan 8.230 nan 0.000 0.456 328 D N 1.267 121.633 120.400 -0.056 0.000 2.358 328 D HA -0.076 4.570 4.640 0.011 0.000 0.258 328 D C 1.094 177.367 176.300 -0.046 0.000 1.223 328 D CA 0.267 54.236 54.000 -0.051 0.000 0.886 328 D CB 1.212 41.979 40.800 -0.055 0.000 1.120 328 D HN 0.123 nan 8.370 nan 0.000 0.482 329 E N 3.167 123.342 120.200 -0.042 0.000 2.331 329 E HA -0.190 4.167 4.350 0.011 0.000 0.199 329 E C 1.295 177.875 176.600 -0.032 0.000 1.008 329 E CA 0.798 57.178 56.400 -0.034 0.000 0.843 329 E CB 0.271 29.952 29.700 -0.031 0.000 0.761 329 E HN 0.433 nan 8.360 nan 0.000 0.507 330 R N -0.209 120.268 120.500 -0.038 0.000 2.276 330 R HA -0.008 4.339 4.340 0.011 0.000 0.203 330 R C 1.677 177.956 176.300 -0.034 0.000 1.017 330 R CA 0.873 56.951 56.100 -0.037 0.000 1.010 330 R CB 0.159 30.431 30.300 -0.045 0.000 0.900 330 R HN 0.251 nan 8.270 nan 0.000 0.469 331 E N -0.269 119.909 120.200 -0.035 0.000 2.244 331 E HA 0.107 4.464 4.350 0.011 0.000 0.196 331 E C -0.094 176.493 176.600 -0.023 0.000 0.939 331 E CA 0.309 56.690 56.400 -0.032 0.000 0.884 331 E CB 0.527 30.204 29.700 -0.039 0.000 0.850 331 E HN 0.215 nan 8.360 nan 0.000 0.481 332 N N 0.605 119.290 118.700 -0.024 0.000 2.430 332 N HA 0.315 5.061 4.740 0.011 0.000 0.290 332 N C -1.061 174.440 175.510 -0.014 0.000 1.063 332 N CA -0.195 52.846 53.050 -0.016 0.000 0.883 332 N CB 2.189 40.663 38.487 -0.021 0.000 1.465 332 N HN -0.029 nan 8.380 nan 0.000 0.493 333 A N 1.507 124.325 122.820 -0.003 0.000 2.483 333 A HA 0.468 4.794 4.320 0.011 0.000 0.238 333 A C 0.994 178.584 177.584 0.010 0.000 1.070 333 A CA 0.455 52.492 52.037 0.000 0.000 0.770 333 A CB -0.180 18.823 19.000 0.006 0.000 1.008 333 A HN 1.187 nan 8.150 nan 0.000 0.497 334 A N 2.550 125.372 122.820 0.003 0.000 2.312 334 A HA -0.083 4.243 4.320 0.011 0.000 0.286 334 A C -0.773 176.824 177.584 0.022 0.000 1.425 334 A CA 0.682 52.726 52.037 0.011 0.000 0.748 334 A CB -1.380 17.627 19.000 0.011 0.000 1.126 334 A HN 0.756 nan 8.150 nan 0.000 0.368 335 P HA -0.137 nan 4.420 nan 0.000 0.223 335 P C 1.307 178.553 177.300 -0.090 0.000 1.151 335 P CA 0.944 64.013 63.100 -0.052 0.000 0.787 335 P CB -0.022 31.643 31.700 -0.059 0.000 0.788 336 M N -1.415 118.150 119.600 -0.058 0.000 2.562 336 M HA 0.006 4.493 4.480 0.011 0.000 0.257 336 M C 0.759 177.021 176.300 -0.064 0.000 1.099 336 M CA 0.504 55.753 55.300 -0.085 0.000 1.099 336 M CB -1.674 30.903 32.600 -0.037 0.000 1.427 336 M HN 0.047 nan 8.290 nan 0.000 0.489 337 H N 0.804 119.803 119.070 -0.120 0.000 2.690 337 H HA 0.308 4.870 4.556 0.011 0.000 0.314 337 H C -0.953 174.280 175.328 -0.158 0.000 1.069 337 H CA -0.272 55.718 56.048 -0.096 0.000 1.436 337 H CB 0.647 30.381 29.762 -0.047 0.000 1.462 337 H HN -0.187 nan 8.280 nan 0.000 0.511 338 V N 6.825 126.431 119.914 -0.514 0.000 2.389 338 V HA 0.115 4.241 4.120 0.011 0.000 0.264 338 V C 0.172 175.899 176.094 -0.613 0.000 1.049 338 V CA -0.185 61.760 62.300 -0.592 0.000 0.932 338 V CB 0.614 31.936 31.823 -0.835 0.000 1.011 338 V HN 0.810 nan 8.190 nan 0.000 0.475 339 D N 4.583 124.717 120.400 -0.443 0.000 2.469 339 D HA 0.271 4.918 4.640 0.011 0.000 0.251 339 D C 0.423 176.707 176.300 -0.026 0.000 1.173 339 D CA -0.486 53.345 54.000 -0.281 0.000 0.882 339 D CB 1.310 42.001 40.800 -0.182 0.000 1.129 339 D HN 0.279 nan 8.370 nan 0.000 0.549 340 F N 1.421 121.402 119.950 0.051 0.000 2.546 340 F HA -0.029 4.504 4.527 0.010 0.000 0.298 340 F C 2.212 178.037 175.800 0.042 0.000 1.120 340 F CA 0.377 58.413 58.000 0.061 0.000 1.456 340 F CB -0.299 38.761 39.000 0.100 0.000 1.088 340 F HN 0.242 nan 8.300 nan 0.000 0.572 341 S N -1.062 114.750 115.700 0.186 0.000 2.557 341 S HA 0.141 4.618 4.470 0.011 0.000 0.223 341 S C 0.670 175.322 174.600 0.087 0.000 0.969 341 S CA -0.459 57.814 58.200 0.123 0.000 0.927 341 S CB -0.067 63.190 63.200 0.094 0.000 0.806 341 S HN 0.133 nan 8.310 nan 0.000 0.489 342 R N 2.450 122.999 120.500 0.081 0.000 2.494 342 R HA -0.078 4.268 4.340 0.011 0.000 0.291 342 R C 1.738 178.073 176.300 0.058 0.000 0.953 342 R CA 0.161 56.297 56.100 0.060 0.000 1.098 342 R CB 0.215 30.545 30.300 0.050 0.000 0.911 342 R HN 0.521 nan 8.270 nan 0.000 0.407 343 Q N 2.339 122.167 119.800 0.046 0.000 2.297 343 Q HA -0.096 4.250 4.340 0.011 0.000 0.204 343 Q C 0.022 176.043 176.000 0.036 0.000 0.962 343 Q CA 1.322 57.148 55.803 0.040 0.000 0.879 343 Q CB 0.324 29.081 28.738 0.033 0.000 0.947 343 Q HN 0.306 nan 8.270 nan 0.000 0.462 344 K N 0.834 121.253 120.400 0.033 0.000 2.656 344 K HA 0.349 4.676 4.320 0.011 0.000 0.241 344 K C -1.867 174.749 176.600 0.028 0.000 0.967 344 K CA -0.465 55.837 56.287 0.025 0.000 0.946 344 K CB 2.121 34.630 32.500 0.015 0.000 1.164 344 K HN -0.028 nan 8.250 nan 0.000 0.459 345 V N 2.881 122.819 119.914 0.040 0.000 2.320 345 V HA 0.196 4.322 4.120 0.011 0.000 0.265 345 V C -0.042 176.077 176.094 0.041 0.000 1.048 345 V CA -0.464 61.873 62.300 0.061 0.000 0.865 345 V CB 0.995 32.883 31.823 0.108 0.000 1.043 345 V HN 0.669 nan 8.190 nan 0.000 0.474 346 S N 5.294 121.005 115.700 0.018 0.000 2.442 346 S HA 0.735 5.211 4.470 0.011 0.000 0.297 346 S C -0.614 173.991 174.600 0.008 0.000 1.131 346 S CA -0.449 57.729 58.200 -0.037 0.000 1.092 346 S CB 0.268 63.446 63.200 -0.036 0.000 0.998 346 S HN 1.079 nan 8.310 nan 0.000 0.478 347 H N 0.095 119.135 119.070 -0.050 0.000 3.014 347 H HA 0.554 5.117 4.556 0.012 0.000 0.337 347 H C -0.530 174.758 175.328 -0.067 0.000 1.320 347 H CA -0.511 55.490 56.048 -0.078 0.000 1.128 347 H CB 0.821 30.518 29.762 -0.110 0.000 1.862 347 H HN 0.317 nan 8.280 nan 0.000 0.536 348 T N -1.788 112.833 114.554 0.112 0.000 3.374 348 T HA 0.185 4.542 4.350 0.011 0.000 0.267 348 T C 0.371 175.118 174.700 0.079 0.000 0.996 348 T CA -0.000 62.150 62.100 0.083 0.000 0.977 348 T CB -0.407 68.471 68.868 0.018 0.000 1.149 348 T HN 0.637 nan 8.240 nan 0.000 0.517 349 T N 1.243 115.883 114.554 0.142 0.000 2.788 349 T HA 0.033 4.390 4.350 0.011 0.000 0.268 349 T C 0.535 175.011 174.700 -0.374 0.000 1.044 349 T CA 1.260 63.180 62.100 -0.301 0.000 1.139 349 T CB -0.367 68.049 68.868 -0.753 0.000 0.867 349 T HN 0.521 nan 8.240 nan 0.000 0.454 350 F N 1.156 121.104 119.950 -0.002 0.000 2.692 350 F HA 0.455 4.987 4.527 0.009 0.000 0.303 350 F C 1.641 177.404 175.800 -0.062 0.000 1.114 350 F CA -0.175 57.794 58.000 -0.051 0.000 1.361 350 F CB -0.546 38.422 39.000 -0.053 0.000 1.063 350 F HN 0.300 nan 8.300 nan 0.000 0.550 351 G N -0.052 108.778 108.800 0.050 0.000 2.627 351 G HA2 -0.077 3.889 3.960 0.011 0.000 0.214 351 G HA3 -0.077 3.889 3.960 0.011 0.000 0.214 351 G C -1.479 173.438 174.900 0.028 0.000 1.331 351 G CA -0.626 44.427 45.100 -0.078 0.000 0.891 351 G HN 0.508 nan 8.290 nan 0.000 0.539 352 H N -0.996 117.948 119.070 -0.210 0.000 3.094 352 H HA 0.682 5.243 4.556 0.009 0.000 0.346 352 H C 0.539 175.861 175.328 -0.011 0.000 1.238 352 H CA 1.899 57.914 56.048 -0.056 0.000 1.209 352 H CB 1.282 31.070 29.762 0.043 0.000 1.911 352 H HN 2.659 nan 8.280 nan 0.000 0.540 353 G N 1.114 109.698 108.800 -0.360 0.000 2.568 353 G HA2 -0.232 3.735 3.960 0.011 0.000 0.222 353 G HA3 -0.232 3.735 3.960 0.011 0.000 0.222 353 G C 1.048 175.911 174.900 -0.061 0.000 1.321 353 G CA 0.528 45.546 45.100 -0.136 0.000 0.893 353 G HN 1.398 nan 8.290 nan 0.000 0.569 354 S N -1.016 114.678 115.700 -0.009 0.000 2.515 354 S HA 0.009 4.485 4.470 0.011 0.000 0.231 354 S C 1.343 175.786 174.600 -0.261 0.000 0.987 354 S CA 1.711 59.823 58.200 -0.146 0.000 0.936 354 S CB -0.241 62.813 63.200 -0.243 0.000 0.766 354 S HN 0.732 nan 8.310 nan 0.000 0.528 355 H N 0.346 119.391 119.070 -0.042 0.000 2.529 355 H HA 0.335 4.897 4.556 0.011 0.000 0.277 355 H C 0.436 175.730 175.328 -0.056 0.000 1.004 355 H CA -0.392 55.630 56.048 -0.043 0.000 1.167 355 H CB 0.011 29.754 29.762 -0.032 0.000 1.445 355 H HN 0.368 nan 8.280 nan 0.000 0.554 356 L N 1.784 123.010 121.223 0.006 0.000 2.653 356 L HA -0.101 4.246 4.340 0.011 0.000 0.288 356 L C 0.555 177.417 176.870 -0.014 0.000 1.243 356 L CA 0.212 55.047 54.840 -0.008 0.000 0.906 356 L CB 0.200 42.241 42.059 -0.030 0.000 1.154 356 L HN 0.258 nan 8.230 nan 0.000 0.498 357 C N 6.382 125.687 119.300 0.008 0.000 2.298 357 C HA -0.058 4.409 4.460 0.011 0.000 0.395 357 C C 1.905 176.818 174.990 -0.129 0.000 1.526 357 C CA -0.077 58.926 59.018 -0.025 0.000 1.458 357 C CB -1.440 26.325 27.740 0.042 0.000 2.506 357 C HN 0.944 nan 8.230 nan 0.000 0.604 358 L N 5.084 126.262 121.223 -0.075 0.000 2.217 358 L HA 0.084 4.430 4.340 0.011 0.000 0.211 358 L C 2.436 179.238 176.870 -0.112 0.000 1.107 358 L CA 1.445 56.239 54.840 -0.077 0.000 0.783 358 L CB -0.454 41.594 42.059 -0.019 0.000 0.919 358 L HN 0.959 nan 8.230 nan 0.000 0.442 359 G N -0.422 108.304 108.800 -0.124 0.000 3.088 359 G HA2 -0.080 3.886 3.960 0.011 0.000 0.212 359 G HA3 -0.080 3.886 3.960 0.011 0.000 0.212 359 G C 1.357 176.086 174.900 -0.285 0.000 1.173 359 G CA 0.080 45.103 45.100 -0.129 0.000 0.779 359 G HN 0.543 nan 8.290 nan 0.000 0.540 360 Q N -0.314 119.136 119.800 -0.584 0.000 2.181 360 Q HA -0.181 4.165 4.340 0.011 0.000 0.205 360 Q C 1.818 177.348 176.000 -0.783 0.000 0.980 360 Q CA 1.412 56.501 55.803 -1.191 0.000 0.862 360 Q CB -0.463 27.326 28.738 -1.582 0.000 0.905 360 Q HN 0.490 nan 8.270 nan 0.000 0.429 361 H N 0.241 119.128 119.070 -0.304 0.000 2.372 361 H HA -0.028 4.534 4.556 0.009 0.000 0.301 361 H C 2.175 177.445 175.328 -0.097 0.000 1.065 361 H CA 1.262 57.212 56.048 -0.164 0.000 1.364 361 H CB -0.177 29.519 29.762 -0.111 0.000 1.406 361 H HN 0.265 nan 8.280 nan 0.000 0.521 362 L N 1.424 122.653 121.223 0.010 0.000 2.012 362 L HA -0.088 4.258 4.340 0.011 0.000 0.210 362 L C 2.571 179.454 176.870 0.022 0.000 1.073 362 L CA 1.860 56.706 54.840 0.010 0.000 0.748 362 L CB -0.911 41.144 42.059 -0.008 0.000 0.891 362 L HN 0.178 nan 8.230 nan 0.000 0.431 363 A N -0.385 122.434 122.820 -0.002 0.000 1.883 363 A HA -0.250 4.076 4.320 0.011 0.000 0.217 363 A C 2.447 180.121 177.584 0.149 0.000 1.186 363 A CA 1.997 54.089 52.037 0.091 0.000 0.624 363 A CB -0.619 18.477 19.000 0.159 0.000 0.822 363 A HN 0.516 nan 8.150 nan 0.000 0.444 364 R N -1.433 119.131 120.500 0.107 0.000 2.081 364 R HA -0.141 4.206 4.340 0.011 0.000 0.235 364 R C 2.481 178.870 176.300 0.148 0.000 1.131 364 R CA 1.617 57.804 56.100 0.146 0.000 0.960 364 R CB -0.256 30.111 30.300 0.111 0.000 0.856 364 R HN 0.413 nan 8.270 nan 0.000 0.436 365 R N 1.370 121.946 120.500 0.125 0.000 2.075 365 R HA -0.104 4.242 4.340 0.011 0.000 0.232 365 R C 1.783 178.204 176.300 0.202 0.000 1.126 365 R CA 1.648 57.829 56.100 0.136 0.000 0.963 365 R CB -0.201 30.160 30.300 0.100 0.000 0.858 365 R HN 0.280 nan 8.270 nan 0.000 0.435 366 E N -0.313 120.021 120.200 0.223 0.000 2.085 366 E HA -0.208 4.149 4.350 0.011 0.000 0.194 366 E C 2.007 178.880 176.600 0.455 0.000 0.994 366 E CA 1.688 58.323 56.400 0.392 0.000 0.801 366 E CB -0.216 29.652 29.700 0.279 0.000 0.743 366 E HN 0.363 nan 8.360 nan 0.000 0.453 367 I N 0.800 121.574 120.570 0.340 0.000 2.202 367 I HA -0.268 3.909 4.170 0.011 0.000 0.242 367 I C 2.400 178.653 176.117 0.226 0.000 1.091 367 I CA 1.022 62.513 61.300 0.319 0.000 1.368 367 I CB -0.180 38.027 38.000 0.344 0.000 1.058 367 I HN 0.076 nan 8.210 nan 0.000 0.410 368 I N -0.076 120.608 120.570 0.190 0.000 2.179 368 I HA -0.263 3.914 4.170 0.011 0.000 0.242 368 I C 2.529 178.722 176.117 0.125 0.000 1.088 368 I CA 1.218 62.598 61.300 0.132 0.000 1.357 368 I CB -0.286 37.780 38.000 0.110 0.000 1.051 368 I HN 0.011 nan 8.210 nan 0.000 0.409 369 V N 0.522 120.534 119.914 0.164 0.000 2.332 369 V HA -0.312 3.815 4.120 0.011 0.000 0.248 369 V C 2.493 178.655 176.094 0.114 0.000 1.055 369 V CA 2.514 64.908 62.300 0.157 0.000 1.038 369 V CB -0.963 31.001 31.823 0.236 0.000 0.651 369 V HN 0.490 nan 8.190 nan 0.000 0.450 370 T N 0.432 115.059 114.554 0.121 0.000 2.684 370 T HA -0.165 4.191 4.350 0.011 0.000 0.267 370 T C 1.887 176.607 174.700 0.032 0.000 1.036 370 T CA 1.701 63.818 62.100 0.029 0.000 1.148 370 T CB -0.335 68.574 68.868 0.068 0.000 0.863 370 T HN 0.301 nan 8.240 nan 0.000 0.436 371 L N 0.293 121.548 121.223 0.054 0.000 2.012 371 L HA -0.158 4.188 4.340 0.011 0.000 0.210 371 L C 2.679 179.590 176.870 0.068 0.000 1.073 371 L CA 1.577 56.444 54.840 0.046 0.000 0.748 371 L CB -0.452 41.629 42.059 0.036 0.000 0.891 371 L HN 0.231 nan 8.230 nan 0.000 0.431 372 K N -0.483 119.953 120.400 0.060 0.000 2.025 372 K HA -0.145 4.182 4.320 0.011 0.000 0.207 372 K C 2.133 178.759 176.600 0.043 0.000 1.049 372 K CA 1.158 57.475 56.287 0.050 0.000 0.933 372 K CB -0.035 32.493 32.500 0.047 0.000 0.714 372 K HN 0.188 nan 8.250 nan 0.000 0.438 373 E N 0.119 120.343 120.200 0.039 0.000 2.072 373 E HA -0.197 4.160 4.350 0.011 0.000 0.191 373 E C 1.720 178.299 176.600 -0.034 0.000 0.985 373 E CA 0.774 57.175 56.400 0.002 0.000 0.801 373 E CB -0.240 29.462 29.700 0.004 0.000 0.750 373 E HN 0.463 nan 8.360 nan 0.000 0.452 374 W N 1.389 122.576 121.300 -0.189 0.000 2.379 374 W HA -0.067 4.599 4.660 0.010 0.000 0.307 374 W C 1.884 178.293 176.519 -0.184 0.000 1.200 374 W CA 0.888 58.068 57.345 -0.274 0.000 1.297 374 W CB -0.306 28.916 29.460 -0.397 0.000 1.140 374 W HN 0.034 nan 8.180 nan 0.000 0.507 375 L N 0.009 121.342 121.223 0.184 0.000 2.217 375 L HA -0.177 4.169 4.340 0.011 0.000 0.211 375 L C 2.370 179.265 176.870 0.043 0.000 1.107 375 L CA 1.398 56.334 54.840 0.160 0.000 0.783 375 L CB -0.962 41.187 42.059 0.151 0.000 0.919 375 L HN -0.181 nan 8.230 nan 0.000 0.442 376 T N -0.697 113.854 114.554 -0.004 0.000 2.857 376 T HA -0.104 4.252 4.350 0.011 0.000 0.266 376 T C 2.021 176.668 174.700 -0.088 0.000 1.048 376 T CA 1.195 63.276 62.100 -0.033 0.000 1.139 376 T CB 0.020 68.871 68.868 -0.027 0.000 0.874 376 T HN 0.314 nan 8.240 nan 0.000 0.455 377 R N -0.127 120.267 120.500 -0.176 0.000 2.175 377 R HA 0.341 4.688 4.340 0.011 0.000 0.202 377 R C 0.385 176.476 176.300 -0.347 0.000 1.018 377 R CA 0.586 56.535 56.100 -0.252 0.000 1.029 377 R CB 0.456 30.572 30.300 -0.307 0.000 0.959 377 R HN 0.299 nan 8.270 nan 0.000 0.480 378 I N 2.057 122.343 120.570 -0.474 0.000 2.862 378 I HA 0.189 4.366 4.170 0.011 0.000 0.285 378 I C -2.026 174.053 176.117 -0.062 0.000 1.339 378 I CA -1.616 59.374 61.300 -0.516 0.000 1.002 378 I CB 2.041 39.270 38.000 -1.285 0.000 1.618 378 I HN -0.151 nan 8.210 nan 0.000 0.593 379 P HA -0.047 nan 4.420 nan 0.000 0.225 379 P C 0.168 177.567 177.300 0.165 0.000 1.156 379 P CA 1.141 64.320 63.100 0.133 0.000 0.787 379 P CB 0.345 32.077 31.700 0.054 0.000 0.802 380 D N -0.077 120.427 120.400 0.174 0.000 2.481 380 D HA 0.420 5.067 4.640 0.011 0.000 0.246 380 D C -1.016 175.455 176.300 0.286 0.000 1.109 380 D CA -0.739 53.329 54.000 0.114 0.000 0.845 380 D CB 0.660 41.510 40.800 0.084 0.000 1.160 380 D HN -0.088 nan 8.370 nan 0.000 0.534 381 F N 0.298 120.321 119.950 0.120 0.000 2.668 381 F HA 0.782 5.315 4.527 0.010 0.000 0.309 381 F C -1.033 174.837 175.800 0.117 0.000 1.117 381 F CA -0.890 57.231 58.000 0.202 0.000 0.951 381 F CB 1.165 40.326 39.000 0.269 0.000 1.323 381 F HN 0.045 nan 8.300 nan 0.000 0.451 382 S N 1.409 117.285 115.700 0.293 0.000 2.661 382 S HA 0.631 5.107 4.470 0.011 0.000 0.285 382 S C -0.906 173.807 174.600 0.189 0.000 1.138 382 S CA -0.815 57.460 58.200 0.125 0.000 0.855 382 S CB 1.743 64.987 63.200 0.073 0.000 1.136 382 S HN 0.590 nan 8.310 nan 0.000 0.484 383 I N 2.230 122.856 120.570 0.093 0.000 2.752 383 I HA 0.074 4.250 4.170 0.011 0.000 0.289 383 I C 1.100 177.263 176.117 0.077 0.000 1.197 383 I CA -0.188 61.160 61.300 0.080 0.000 1.432 383 I CB -0.743 37.277 38.000 0.033 0.000 1.359 383 I HN 0.809 nan 8.210 nan 0.000 0.571 384 A N 9.784 132.653 122.820 0.080 0.000 2.580 384 A HA 0.164 4.491 4.320 0.011 0.000 0.244 384 A C -1.897 175.707 177.584 0.033 0.000 1.045 384 A CA -0.642 51.427 52.037 0.054 0.000 0.761 384 A CB -1.057 17.970 19.000 0.044 0.000 0.962 384 A HN 0.538 nan 8.150 nan 0.000 0.512 385 P HA 0.196 nan 4.420 nan 0.000 0.264 385 P C 1.170 178.477 177.300 0.011 0.000 1.183 385 P CA 1.527 64.636 63.100 0.015 0.000 0.763 385 P CB 0.631 32.336 31.700 0.010 0.000 0.807 386 G N 1.885 110.690 108.800 0.009 0.000 2.336 386 G HA2 -0.224 3.742 3.960 0.011 0.000 0.233 386 G HA3 -0.224 3.742 3.960 0.011 0.000 0.233 386 G C 0.418 175.323 174.900 0.008 0.000 1.053 386 G CA 0.083 45.187 45.100 0.007 0.000 0.625 386 G HN 0.878 nan 8.290 nan 0.000 0.511 387 A N 1.145 123.973 122.820 0.013 0.000 2.477 387 A HA 0.573 4.900 4.320 0.011 0.000 0.246 387 A C 0.436 178.025 177.584 0.009 0.000 1.078 387 A CA 0.484 52.530 52.037 0.014 0.000 0.770 387 A CB 0.238 19.252 19.000 0.023 0.000 1.011 387 A HN 0.461 nan 8.150 nan 0.000 0.494 388 Q N 2.463 122.267 119.800 0.006 0.000 2.325 388 Q HA 0.350 4.696 4.340 0.011 0.000 0.262 388 Q C -0.648 175.350 176.000 -0.004 0.000 0.968 388 Q CA -0.679 55.122 55.803 -0.003 0.000 0.877 388 Q CB 1.616 30.351 28.738 -0.006 0.000 1.253 388 Q HN 0.590 nan 8.270 nan 0.000 0.448 389 I N 2.480 123.041 120.570 -0.016 0.000 2.452 389 I HA 0.094 4.270 4.170 0.011 0.000 0.287 389 I C 0.421 176.514 176.117 -0.040 0.000 1.079 389 I CA -0.099 61.197 61.300 -0.007 0.000 1.387 389 I CB 0.286 38.294 38.000 0.014 0.000 1.404 389 I HN 0.500 nan 8.210 nan 0.000 0.522 390 Q N 5.291 125.108 119.800 0.028 0.000 2.241 390 Q HA 0.370 4.716 4.340 0.011 0.000 0.254 390 Q C -0.720 175.404 176.000 0.207 0.000 0.917 390 Q CA -0.234 55.601 55.803 0.053 0.000 0.919 390 Q CB 1.435 30.205 28.738 0.053 0.000 1.237 390 Q HN 0.534 nan 8.270 nan 0.000 0.434 391 H N 0.891 120.004 119.070 0.072 0.000 2.595 391 H HA 0.547 5.109 4.556 0.011 0.000 0.346 391 H C -0.617 174.776 175.328 0.108 0.000 1.181 391 H CA -1.140 54.969 56.048 0.102 0.000 1.242 391 H CB 1.607 31.490 29.762 0.201 0.000 1.652 391 H HN 0.468 nan 8.280 nan 0.000 0.548 392 K N 0.242 120.779 120.400 0.229 0.000 2.435 392 K HA 0.576 4.902 4.320 0.011 0.000 0.251 392 K C -1.122 175.618 176.600 0.233 0.000 0.954 392 K CA -0.989 55.411 56.287 0.189 0.000 0.820 392 K CB 2.517 35.092 32.500 0.124 0.000 1.292 392 K HN 0.323 nan 8.250 nan 0.000 0.436 393 S N 0.043 115.893 115.700 0.251 0.000 2.513 393 S HA 0.880 5.356 4.470 0.011 0.000 0.299 393 S C -0.586 174.179 174.600 0.275 0.000 1.087 393 S CA 0.080 58.473 58.200 0.322 0.000 1.012 393 S CB 1.364 64.784 63.200 0.367 0.000 1.044 393 S HN 0.974 nan 8.310 nan 0.000 0.485 394 G N 2.667 111.610 108.800 0.238 0.000 2.435 394 G HA2 0.276 4.243 3.960 0.011 0.000 0.296 394 G HA3 0.276 4.243 3.960 0.011 0.000 0.296 394 G C 0.252 175.181 174.900 0.048 0.000 1.240 394 G CA -0.397 44.774 45.100 0.118 0.000 0.872 394 G HN 0.610 nan 8.290 nan 0.000 0.480 395 I N -0.145 120.462 120.570 0.062 0.000 2.252 395 I HA 0.001 4.177 4.170 0.011 0.000 0.245 395 I C 0.459 176.583 176.117 0.011 0.000 1.102 395 I CA 1.186 62.505 61.300 0.032 0.000 1.385 395 I CB -0.029 37.965 38.000 -0.010 0.000 1.064 395 I HN 0.016 nan 8.210 nan 0.000 0.414 396 V N 0.899 120.833 119.914 0.033 0.000 2.350 396 V HA 0.258 4.385 4.120 0.011 0.000 0.285 396 V C -0.018 176.118 176.094 0.071 0.000 1.014 396 V CA -0.596 61.724 62.300 0.032 0.000 0.831 396 V CB 1.160 33.003 31.823 0.033 0.000 1.000 396 V HN 0.069 nan 8.190 nan 0.000 0.433 397 S N 2.812 118.558 115.700 0.076 0.000 2.617 397 S HA 0.832 5.309 4.470 0.011 0.000 0.269 397 S C 0.572 175.309 174.600 0.228 0.000 1.292 397 S CA 0.237 58.534 58.200 0.162 0.000 1.010 397 S CB 1.616 64.899 63.200 0.137 0.000 0.944 397 S HN 1.124 nan 8.310 nan 0.000 0.536 398 G N -0.068 108.813 108.800 0.134 0.000 2.706 398 G HA2 0.552 4.519 3.960 0.011 0.000 0.307 398 G HA3 0.552 4.519 3.960 0.011 0.000 0.307 398 G C -1.824 172.794 174.900 -0.471 0.000 1.307 398 G CA -0.510 44.450 45.100 -0.233 0.000 0.790 398 G HN 0.627 nan 8.290 nan 0.000 0.503 399 V N 1.107 120.699 119.914 -0.537 0.000 2.448 399 V HA 0.291 4.417 4.120 0.011 0.000 0.295 399 V C 0.885 176.906 176.094 -0.121 0.000 1.025 399 V CA -0.434 61.659 62.300 -0.344 0.000 0.859 399 V CB 1.300 32.852 31.823 -0.452 0.000 0.988 399 V HN 0.854 nan 8.190 nan 0.000 0.431 400 Q N 3.191 122.985 119.800 -0.010 0.000 2.123 400 Q HA 0.229 4.576 4.340 0.011 0.000 0.199 400 Q C 0.660 176.661 176.000 0.002 0.000 0.966 400 Q CA 1.397 57.201 55.803 0.003 0.000 0.845 400 Q CB 0.362 29.119 28.738 0.032 0.000 0.907 400 Q HN 0.867 nan 8.270 nan 0.000 0.439 401 A N 0.375 123.204 122.820 0.015 0.000 2.594 401 A HA 0.552 4.878 4.320 0.011 0.000 0.296 401 A C -1.957 175.652 177.584 0.041 0.000 1.061 401 A CA -0.632 51.422 52.037 0.028 0.000 0.689 401 A CB 1.532 20.550 19.000 0.032 0.000 1.280 401 A HN 0.101 nan 8.150 nan 0.000 0.406 402 L N 2.831 124.095 121.223 0.068 0.000 2.481 402 L HA 0.509 4.856 4.340 0.011 0.000 0.255 402 L C -2.635 174.303 176.870 0.115 0.000 1.192 402 L CA -1.513 53.373 54.840 0.076 0.000 0.924 402 L CB 1.727 43.823 42.059 0.062 0.000 1.179 402 L HN 0.427 nan 8.230 nan 0.000 0.491 403 P HA 0.275 nan 4.420 nan 0.000 0.282 403 P C -0.972 176.410 177.300 0.136 0.000 1.274 403 P CA 0.108 63.273 63.100 0.109 0.000 0.770 403 P CB 0.901 32.643 31.700 0.070 0.000 0.867 404 L N 3.834 125.183 121.223 0.211 0.000 2.333 404 L HA 0.738 5.084 4.340 0.011 0.000 0.269 404 L C 0.360 177.419 176.870 0.316 0.000 1.010 404 L CA -1.232 53.793 54.840 0.309 0.000 0.818 404 L CB 2.231 44.532 42.059 0.404 0.000 1.306 404 L HN 0.195 nan 8.230 nan 0.000 0.430 405 V N -1.375 118.749 119.914 0.351 0.000 3.007 405 V HA 0.801 4.928 4.120 0.011 0.000 0.311 405 V C -1.507 174.841 176.094 0.423 0.000 1.120 405 V CA -0.610 61.781 62.300 0.151 0.000 0.980 405 V CB 1.677 33.519 31.823 0.033 0.000 1.033 405 V HN 0.984 nan 8.190 nan 0.000 0.429 406 W N 0.734 122.106 121.300 0.121 0.000 3.005 406 W HA 0.773 5.440 4.660 0.012 0.000 0.343 406 W C -1.796 174.760 176.519 0.062 0.000 1.243 406 W CA -0.646 56.769 57.345 0.117 0.000 1.186 406 W CB 1.038 30.593 29.460 0.159 0.000 1.453 406 W HN 0.640 nan 8.180 nan 0.000 0.575 407 D N 1.678 122.238 120.400 0.266 0.000 2.373 407 D HA 0.376 5.023 4.640 0.011 0.000 0.227 407 D C -1.498 174.933 176.300 0.218 0.000 1.091 407 D CA -2.538 51.541 54.000 0.132 0.000 0.840 407 D CB 1.950 42.811 40.800 0.102 0.000 1.060 407 D HN 0.024 nan 8.370 nan 0.000 0.502 408 P HA -0.145 nan 4.420 nan 0.000 0.217 408 P C 0.964 178.333 177.300 0.115 0.000 1.148 408 P CA 1.241 64.445 63.100 0.174 0.000 0.828 408 P CB 0.190 31.934 31.700 0.072 0.000 0.783 409 A N -0.651 122.215 122.820 0.078 0.000 2.125 409 A HA -0.134 4.192 4.320 0.011 0.000 0.219 409 A C 1.898 179.516 177.584 0.057 0.000 1.156 409 A CA 2.048 54.118 52.037 0.054 0.000 0.671 409 A CB -1.579 17.443 19.000 0.038 0.000 0.794 409 A HN 0.369 nan 8.150 nan 0.000 0.459 410 T N -2.714 111.890 114.554 0.083 0.000 3.105 410 T HA 0.219 4.575 4.350 0.011 0.000 0.253 410 T C 0.737 175.468 174.700 0.052 0.000 1.047 410 T CA 0.511 62.652 62.100 0.069 0.000 0.944 410 T CB -0.686 68.234 68.868 0.085 0.000 1.016 410 T HN 0.496 nan 8.240 nan 0.000 0.544 411 T N 0.224 114.808 114.554 0.052 0.000 2.897 411 T HA 0.623 4.980 4.350 0.011 0.000 0.278 411 T C -0.711 173.977 174.700 -0.021 0.000 0.981 411 T CA -0.979 61.117 62.100 -0.007 0.000 0.973 411 T CB 1.389 70.253 68.868 -0.006 0.000 1.092 411 T HN 0.190 nan 8.240 nan 0.000 0.543 412 K N 0.364 120.730 120.400 -0.057 0.000 2.443 412 K HA 0.656 4.983 4.320 0.011 0.000 0.252 412 K C -1.011 175.553 176.600 -0.060 0.000 0.933 412 K CA -0.930 55.331 56.287 -0.044 0.000 0.792 412 K CB 2.363 34.840 32.500 -0.040 0.000 1.185 412 K HN 0.821 nan 8.250 nan 0.000 0.425 413 A N 2.692 125.489 122.820 -0.039 0.000 2.320 413 A HA 0.571 4.897 4.320 0.011 0.000 0.287 413 A C -0.087 177.478 177.584 -0.033 0.000 1.181 413 A CA -0.427 51.586 52.037 -0.040 0.000 0.831 413 A CB 0.454 19.440 19.000 -0.024 0.000 1.102 413 A HN 0.457 nan 8.150 nan 0.000 0.513 414 V N 0.000 119.892 119.914 -0.037 0.000 2.409 414 V HA 0.000 4.127 4.120 0.011 0.000 0.244 414 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 414 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556