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 3d8h_1_A DATA FIRST_RESID 20 DATA SEQUENCE TYKLTLIRHG ESEWNKENRF TGWTDVSLSE QGVSEAIEAG RMLLEKGFKF DATA SEQUENCE DVVYTSVLKR AIMTTWTVLK ELGNINCPII NHWRLNERHY GALQGLNKSE DATA SEQUENCE TASKFGEDQV KIWRRSFDVP PPVLEKSDPR WPGNELIYKG ICPSCLPTTE DATA SEQUENCE CLKDTVERVK PYFEDVIAPS IMSGKSVLVS AHGNSLRALL YLLEGMTPEQ DATA SEQUENCE ILEVNIPTAC PLVLELDDYL KVTKKYYLI 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.489 174.700 -0.351 0.000 1.109 20 T CA 0.000 61.952 62.100 -0.246 0.000 1.349 20 T CB 0.000 68.653 68.868 -0.357 0.000 0.612 21 Y N 1.395 121.714 120.300 0.032 0.000 2.562 21 Y HA 0.820 5.371 4.550 0.003 0.000 0.343 21 Y C -0.175 175.757 175.900 0.052 0.000 1.025 21 Y CA -1.516 56.609 58.100 0.041 0.000 1.082 21 Y CB 1.874 40.364 38.460 0.049 0.000 1.264 21 Y HN 0.187 nan 8.280 nan 0.000 0.478 22 K N 2.411 122.965 120.400 0.256 0.000 2.578 22 K HA 0.599 4.921 4.320 0.003 0.000 0.250 22 K C -2.318 174.395 176.600 0.188 0.000 0.955 22 K CA -0.682 55.710 56.287 0.176 0.000 0.825 22 K CB 1.203 33.785 32.500 0.135 0.000 1.151 22 K HN 0.592 nan 8.250 nan 0.000 0.432 23 L N 3.254 124.567 121.223 0.151 0.000 2.356 23 L HA 0.534 4.875 4.340 0.003 0.000 0.277 23 L C -1.197 175.746 176.870 0.122 0.000 0.996 23 L CA 0.131 55.060 54.840 0.150 0.000 0.822 23 L CB 2.181 44.311 42.059 0.119 0.000 1.256 23 L HN 0.608 nan 8.230 nan 0.000 0.413 24 T N 6.150 120.808 114.554 0.173 0.000 2.794 24 T HA 0.649 5.001 4.350 0.003 0.000 0.280 24 T C -0.354 174.344 174.700 -0.002 0.000 0.987 24 T CA -0.320 61.851 62.100 0.118 0.000 0.993 24 T CB 0.784 69.844 68.868 0.320 0.000 0.939 24 T HN 0.447 nan 8.240 nan 0.000 0.449 25 L N 3.642 124.839 121.223 -0.042 0.000 2.342 25 L HA 0.744 5.085 4.340 0.003 0.000 0.271 25 L C -0.568 176.271 176.870 -0.052 0.000 1.008 25 L CA -1.081 53.729 54.840 -0.050 0.000 0.818 25 L CB 1.937 43.969 42.059 -0.044 0.000 1.296 25 L HN 0.544 nan 8.230 nan 0.000 0.427 26 I N 2.211 122.747 120.570 -0.057 0.000 2.644 26 I HA 0.378 4.549 4.170 0.003 0.000 0.291 26 I C -0.883 175.194 176.117 -0.067 0.000 1.180 26 I CA -0.514 60.759 61.300 -0.046 0.000 1.040 26 I CB 2.285 40.252 38.000 -0.056 0.000 1.255 26 I HN 0.747 nan 8.210 nan 0.000 0.422 27 R N 5.382 125.840 120.500 -0.069 0.000 2.540 27 R HA 0.463 4.805 4.340 0.003 0.000 0.287 27 R C -0.937 175.263 176.300 -0.168 0.000 0.980 27 R CA -0.424 55.581 56.100 -0.157 0.000 0.966 27 R CB 1.021 31.228 30.300 -0.154 0.000 1.106 27 R HN 0.733 nan 8.270 nan 0.000 0.480 28 H N 1.020 120.029 119.070 -0.102 0.000 2.757 28 H HA 0.356 4.914 4.556 0.003 0.000 0.370 28 H C 0.612 175.921 175.328 -0.031 0.000 1.172 28 H CA -0.070 55.930 56.048 -0.080 0.000 1.426 28 H CB 0.352 30.047 29.762 -0.112 0.000 1.438 28 H HN 0.826 nan 8.280 nan 0.000 0.612 29 G N 0.308 109.192 108.800 0.141 0.000 2.570 29 G HA2 0.191 4.152 3.960 0.003 0.000 0.276 29 G HA3 0.191 4.152 3.960 0.003 0.000 0.276 29 G C -0.645 174.369 174.900 0.189 0.000 1.346 29 G CA -0.494 44.666 45.100 0.100 0.000 1.034 29 G HN 0.970 nan 8.290 nan 0.000 0.512 30 E N -0.951 119.314 120.200 0.109 0.000 2.413 30 E HA 0.361 4.713 4.350 0.003 0.000 0.263 30 E C 0.329 176.994 176.600 0.107 0.000 1.015 30 E CA -0.097 56.371 56.400 0.112 0.000 0.916 30 E CB 0.762 30.501 29.700 0.065 0.000 0.947 30 E HN 0.423 nan 8.360 nan 0.000 0.440 31 S N 1.298 117.066 115.700 0.113 0.000 2.745 31 S HA 0.101 4.572 4.470 0.003 0.000 0.292 31 S C 0.868 175.509 174.600 0.068 0.000 1.133 31 S CA -0.327 57.901 58.200 0.046 0.000 0.998 31 S CB 1.200 64.416 63.200 0.026 0.000 1.087 31 S HN 0.761 nan 8.310 nan 0.000 0.551 32 E N -0.772 119.451 120.200 0.038 0.000 2.409 32 E HA -0.102 4.249 4.350 0.003 0.000 0.198 32 E C 0.227 177.019 176.600 0.319 0.000 1.024 32 E CA 0.719 57.187 56.400 0.113 0.000 0.861 32 E CB -0.225 29.510 29.700 0.058 0.000 0.788 32 E HN 0.753 nan 8.360 nan 0.000 0.521 33 W N 1.147 122.438 121.300 -0.015 0.000 3.058 33 W HA 0.328 4.989 4.660 0.002 0.000 0.306 33 W C 1.184 177.676 176.519 -0.045 0.000 1.188 33 W CA -0.737 56.592 57.345 -0.027 0.000 1.651 33 W CB -0.344 29.102 29.460 -0.024 0.000 1.051 33 W HN 0.094 nan 8.180 nan 0.000 0.592 34 N N 0.936 119.743 118.700 0.179 0.000 2.142 34 N HA -0.182 4.559 4.740 0.003 0.000 0.186 34 N C 2.017 177.543 175.510 0.028 0.000 1.023 34 N CA 1.630 54.726 53.050 0.077 0.000 0.852 34 N CB -0.056 38.480 38.487 0.081 0.000 0.998 34 N HN 0.038 nan 8.380 nan 0.000 0.424 35 K N 1.424 121.851 120.400 0.045 0.000 2.057 35 K HA -0.121 4.200 4.320 0.003 0.000 0.206 35 K C 1.061 177.654 176.600 -0.013 0.000 1.050 35 K CA 1.370 57.667 56.287 0.017 0.000 0.935 35 K CB -0.348 32.170 32.500 0.030 0.000 0.715 35 K HN 0.284 nan 8.250 nan 0.000 0.439 36 E N 0.829 121.022 120.200 -0.011 0.000 2.516 36 E HA -0.076 4.275 4.350 0.003 0.000 0.199 36 E C -0.251 176.260 176.600 -0.150 0.000 1.069 36 E CA -0.176 56.172 56.400 -0.086 0.000 0.876 36 E CB -0.269 29.346 29.700 -0.140 0.000 0.843 36 E HN 0.291 nan 8.360 nan 0.000 0.530 37 N N 1.235 119.856 118.700 -0.133 0.000 2.735 37 N HA -0.189 4.553 4.740 0.003 0.000 0.248 37 N C -1.120 174.199 175.510 -0.318 0.000 1.083 37 N CA 0.668 53.599 53.050 -0.198 0.000 0.703 37 N CB -0.723 37.666 38.487 -0.164 0.000 1.005 37 N HN 0.131 nan 8.380 nan 0.000 0.550 38 R N -0.160 120.156 120.500 -0.306 0.000 2.460 38 R HA 0.315 4.656 4.340 0.003 0.000 0.303 38 R C -0.176 175.958 176.300 -0.277 0.000 0.968 38 R CA -0.695 55.178 56.100 -0.379 0.000 0.889 38 R CB 0.536 30.443 30.300 -0.656 0.000 1.123 38 R HN 0.010 nan 8.270 nan 0.000 0.455 39 F N 1.226 121.093 119.950 -0.138 0.000 2.543 39 F HA 0.012 4.541 4.527 0.002 0.000 0.375 39 F C 1.631 177.458 175.800 0.046 0.000 1.075 39 F CA 0.524 58.406 58.000 -0.196 0.000 1.225 39 F CB 0.772 39.592 39.000 -0.300 0.000 1.099 39 F HN 0.523 nan 8.300 nan 0.000 0.561 40 T N 1.234 115.929 114.554 0.234 0.000 3.146 40 T HA 0.338 4.689 4.350 0.003 0.000 0.235 40 T C 1.666 176.527 174.700 0.268 0.000 0.985 40 T CA 0.540 62.849 62.100 0.348 0.000 1.265 40 T CB -0.696 68.321 68.868 0.248 0.000 0.946 40 T HN 0.904 nan 8.240 nan 0.000 0.418 41 G N 1.021 110.029 108.800 0.346 0.000 2.629 41 G HA2 -0.288 3.674 3.960 0.003 0.000 0.313 41 G HA3 -0.288 3.674 3.960 0.003 0.000 0.313 41 G C 0.495 175.571 174.900 0.293 0.000 1.217 41 G CA 0.661 46.028 45.100 0.444 0.000 0.994 41 G HN 0.470 nan 8.290 nan 0.000 0.549 42 W N 2.654 123.873 121.300 -0.135 0.000 3.139 42 W HA 0.367 5.029 4.660 0.002 0.000 0.260 42 W C 1.621 178.100 176.519 -0.067 0.000 1.312 42 W CA 0.709 58.003 57.345 -0.086 0.000 1.606 42 W CB -0.834 28.610 29.460 -0.027 0.000 1.118 42 W HN 0.473 nan 8.180 nan 0.000 0.675 43 T N 1.102 115.723 114.554 0.112 0.000 2.905 43 T HA -0.123 4.229 4.350 0.003 0.000 0.299 43 T C -0.053 174.566 174.700 -0.136 0.000 1.024 43 T CA 0.161 62.251 62.100 -0.017 0.000 1.151 43 T CB 0.729 69.551 68.868 -0.077 0.000 0.987 43 T HN -0.134 nan 8.240 nan 0.000 0.535 44 D N 3.502 123.812 120.400 -0.150 0.000 2.563 44 D HA 0.280 4.922 4.640 0.003 0.000 0.222 44 D C -0.321 175.812 176.300 -0.278 0.000 1.145 44 D CA -0.171 53.719 54.000 -0.182 0.000 1.001 44 D CB -0.047 40.676 40.800 -0.129 0.000 1.049 44 D HN 0.229 nan 8.370 nan 0.000 0.515 45 V N 1.712 121.402 119.914 -0.373 0.000 2.837 45 V HA 0.412 4.534 4.120 0.003 0.000 0.310 45 V C 0.341 176.235 176.094 -0.334 0.000 1.059 45 V CA -0.530 61.473 62.300 -0.494 0.000 1.004 45 V CB 1.948 33.259 31.823 -0.853 0.000 1.045 45 V HN 0.413 nan 8.190 nan 0.000 0.465 46 S N 4.056 119.587 115.700 -0.281 0.000 2.617 46 S HA 0.485 4.957 4.470 0.003 0.000 0.269 46 S C -0.192 174.305 174.600 -0.172 0.000 1.292 46 S CA -0.477 57.604 58.200 -0.198 0.000 1.010 46 S CB 0.821 63.939 63.200 -0.137 0.000 0.944 46 S HN 0.547 nan 8.310 nan 0.000 0.536 47 L N 2.321 123.453 121.223 -0.153 0.000 2.483 47 L HA 0.110 4.451 4.340 0.003 0.000 0.275 47 L C 1.158 178.000 176.870 -0.047 0.000 1.220 47 L CA -0.308 54.474 54.840 -0.097 0.000 0.833 47 L CB 0.379 42.388 42.059 -0.084 0.000 1.102 47 L HN 0.800 nan 8.230 nan 0.000 0.490 48 S N 0.929 116.623 115.700 -0.009 0.000 2.655 48 S HA 0.117 4.589 4.470 0.003 0.000 0.265 48 S C 0.822 175.426 174.600 0.007 0.000 1.240 48 S CA -0.633 57.572 58.200 0.008 0.000 0.986 48 S CB 1.104 64.321 63.200 0.028 0.000 0.985 48 S HN 0.674 nan 8.310 nan 0.000 0.562 49 E N 0.049 120.256 120.200 0.011 0.000 2.085 49 E HA -0.242 4.109 4.350 0.003 0.000 0.194 49 E C 2.045 178.654 176.600 0.015 0.000 0.994 49 E CA 1.535 57.942 56.400 0.012 0.000 0.801 49 E CB -0.195 29.513 29.700 0.013 0.000 0.743 49 E HN 0.754 nan 8.360 nan 0.000 0.453 50 Q N 0.419 120.230 119.800 0.018 0.000 2.119 50 Q HA -0.090 4.251 4.340 0.003 0.000 0.201 50 Q C 2.020 178.033 176.000 0.023 0.000 0.972 50 Q CA 1.838 57.653 55.803 0.019 0.000 0.847 50 Q CB -0.582 28.168 28.738 0.020 0.000 0.903 50 Q HN 0.253 nan 8.270 nan 0.000 0.433 51 G N -0.309 108.507 108.800 0.027 0.000 2.418 51 G HA2 -0.206 3.756 3.960 0.003 0.000 0.217 51 G HA3 -0.206 3.756 3.960 0.003 0.000 0.217 51 G C 1.417 176.332 174.900 0.025 0.000 1.158 51 G CA 1.085 46.206 45.100 0.035 0.000 0.771 51 G HN 0.305 nan 8.290 nan 0.000 0.545 52 V N 1.909 121.831 119.914 0.014 0.000 2.295 52 V HA -0.220 3.902 4.120 0.003 0.000 0.246 52 V C 3.265 179.372 176.094 0.022 0.000 1.049 52 V CA 2.415 64.724 62.300 0.015 0.000 1.024 52 V CB -0.754 31.077 31.823 0.013 0.000 0.648 52 V HN 0.624 nan 8.190 nan 0.000 0.447 53 S N -0.048 115.664 115.700 0.021 0.000 2.383 53 S HA -0.238 4.233 4.470 0.003 0.000 0.227 53 S C 1.810 176.422 174.600 0.021 0.000 1.026 53 S CA 1.656 59.869 58.200 0.021 0.000 0.981 53 S CB -0.483 62.728 63.200 0.018 0.000 0.818 53 S HN 0.711 nan 8.310 nan 0.000 0.472 54 E N 1.728 121.941 120.200 0.021 0.000 2.077 54 E HA -0.050 4.302 4.350 0.003 0.000 0.193 54 E C 2.500 179.113 176.600 0.022 0.000 0.989 54 E CA 1.055 57.467 56.400 0.020 0.000 0.800 54 E CB -0.479 29.234 29.700 0.021 0.000 0.746 54 E HN 0.722 nan 8.360 nan 0.000 0.452 55 A N 1.229 124.065 122.820 0.026 0.000 1.908 55 A HA -0.200 4.121 4.320 0.003 0.000 0.218 55 A C 2.174 179.778 177.584 0.033 0.000 1.181 55 A CA 1.205 53.258 52.037 0.028 0.000 0.627 55 A CB -0.634 18.383 19.000 0.028 0.000 0.818 55 A HN 0.159 nan 8.150 nan 0.000 0.445 56 I N -0.483 120.107 120.570 0.033 0.000 2.226 56 I HA -0.202 3.970 4.170 0.003 0.000 0.245 56 I C 2.389 178.525 176.117 0.032 0.000 1.100 56 I CA 1.214 62.535 61.300 0.035 0.000 1.374 56 I CB -0.294 37.725 38.000 0.031 0.000 1.057 56 I HN 0.283 nan 8.210 nan 0.000 0.413 57 E N 0.917 121.133 120.200 0.027 0.000 2.107 57 E HA -0.123 4.229 4.350 0.003 0.000 0.191 57 E C 2.336 178.950 176.600 0.024 0.000 0.982 57 E CA 1.266 57.680 56.400 0.024 0.000 0.809 57 E CB -0.345 29.367 29.700 0.019 0.000 0.756 57 E HN 0.462 nan 8.360 nan 0.000 0.459 58 A N 1.371 124.204 122.820 0.023 0.000 1.883 58 A HA -0.126 4.196 4.320 0.003 0.000 0.217 58 A C 2.510 180.110 177.584 0.027 0.000 1.186 58 A CA 2.138 54.187 52.037 0.019 0.000 0.624 58 A CB -1.269 17.740 19.000 0.015 0.000 0.822 58 A HN 0.339 nan 8.150 nan 0.000 0.444 59 G N -0.471 108.354 108.800 0.042 0.000 2.476 59 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 59 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 59 G C 1.765 176.699 174.900 0.056 0.000 1.164 59 G CA 1.058 46.194 45.100 0.062 0.000 0.768 59 G HN 0.602 nan 8.290 nan 0.000 0.560 60 R N -0.910 119.617 120.500 0.044 0.000 2.096 60 R HA 0.008 4.349 4.340 0.003 0.000 0.235 60 R C 2.474 178.798 176.300 0.041 0.000 1.127 60 R CA 1.445 57.570 56.100 0.042 0.000 0.968 60 R CB -0.393 29.927 30.300 0.035 0.000 0.861 60 R HN 0.402 nan 8.270 nan 0.000 0.440 61 M N 1.077 120.695 119.600 0.031 0.000 2.117 61 M HA -0.113 4.368 4.480 0.003 0.000 0.262 61 M C 1.802 178.112 176.300 0.016 0.000 1.065 61 M CA 1.693 57.008 55.300 0.025 0.000 1.114 61 M CB -0.268 32.341 32.600 0.014 0.000 1.361 61 M HN 0.083 nan 8.290 nan 0.000 0.408 62 L N -0.863 120.355 121.223 -0.009 0.000 2.093 62 L HA -0.172 4.169 4.340 0.003 0.000 0.208 62 L C 2.364 179.298 176.870 0.107 0.000 1.085 62 L CA 0.715 55.531 54.840 -0.039 0.000 0.755 62 L CB -0.947 41.099 42.059 -0.020 0.000 0.904 62 L HN 0.371 nan 8.230 nan 0.000 0.435 63 L N 0.204 121.482 121.223 0.091 0.000 2.012 63 L HA -0.254 4.088 4.340 0.003 0.000 0.210 63 L C 2.527 179.453 176.870 0.092 0.000 1.073 63 L CA 1.909 56.803 54.840 0.090 0.000 0.748 63 L CB -0.516 41.582 42.059 0.065 0.000 0.891 63 L HN 0.287 nan 8.230 nan 0.000 0.431 64 E N -0.695 119.553 120.200 0.081 0.000 2.118 64 E HA -0.232 4.119 4.350 0.003 0.000 0.195 64 E C 1.315 177.979 176.600 0.108 0.000 0.992 64 E CA 1.112 57.558 56.400 0.076 0.000 0.804 64 E CB 0.072 29.809 29.700 0.061 0.000 0.741 64 E HN 0.362 nan 8.360 nan 0.000 0.458 65 K N -0.567 119.936 120.400 0.172 0.000 2.458 65 K HA 0.063 4.384 4.320 0.003 0.000 0.194 65 K C 0.785 177.572 176.600 0.312 0.000 1.024 65 K CA 0.717 57.169 56.287 0.275 0.000 1.108 65 K CB 0.646 33.374 32.500 0.381 0.000 0.846 65 K HN 0.317 nan 8.250 nan 0.000 0.518 66 G N 1.813 110.734 108.800 0.202 0.000 2.198 66 G HA2 -0.260 3.701 3.960 0.003 0.000 0.257 66 G HA3 -0.260 3.701 3.960 0.003 0.000 0.257 66 G C -0.277 174.598 174.900 -0.041 0.000 1.042 66 G CA -0.303 44.829 45.100 0.054 0.000 0.791 66 G HN 0.175 nan 8.290 nan 0.000 0.502 67 F N 0.177 120.047 119.950 -0.133 0.000 2.384 67 F HA 0.680 5.208 4.527 0.003 0.000 0.338 67 F C 0.751 176.315 175.800 -0.393 0.000 1.103 67 F CA -0.272 57.538 58.000 -0.316 0.000 1.157 67 F CB 1.689 40.467 39.000 -0.370 0.000 1.167 67 F HN 0.060 nan 8.300 nan 0.000 0.529 68 K N 3.407 123.559 120.400 -0.414 0.000 2.553 68 K HA 0.494 4.816 4.320 0.003 0.000 0.250 68 K C -1.747 174.622 176.600 -0.384 0.000 0.953 68 K CA -0.456 55.645 56.287 -0.311 0.000 0.800 68 K CB 1.214 33.635 32.500 -0.132 0.000 1.243 68 K HN 0.429 nan 8.250 nan 0.000 0.435 69 F N 1.868 121.869 119.950 0.085 0.000 2.425 69 F HA 0.286 4.815 4.527 0.003 0.000 0.331 69 F C 1.148 176.967 175.800 0.032 0.000 1.085 69 F CA -0.507 57.536 58.000 0.070 0.000 1.028 69 F CB 1.508 40.556 39.000 0.079 0.000 1.177 69 F HN 0.569 nan 8.300 nan 0.000 0.487 70 D N 0.595 121.129 120.400 0.222 0.000 2.355 70 D HA 0.096 4.738 4.640 0.003 0.000 0.206 70 D C -0.326 176.010 176.300 0.060 0.000 1.010 70 D CA 0.898 54.962 54.000 0.107 0.000 0.875 70 D CB 1.405 42.253 40.800 0.080 0.000 0.966 70 D HN 0.181 nan 8.370 nan 0.000 0.512 71 V N 0.597 120.544 119.914 0.056 0.000 3.077 71 V HA 0.339 4.460 4.120 0.003 0.000 0.299 71 V C -1.731 174.271 176.094 -0.153 0.000 1.276 71 V CA -0.682 61.556 62.300 -0.103 0.000 0.993 71 V CB 2.559 34.245 31.823 -0.229 0.000 1.076 71 V HN -0.243 nan 8.190 nan 0.000 0.434 72 V N 6.173 125.939 119.914 -0.246 0.000 2.495 72 V HA 0.555 4.676 4.120 0.003 0.000 0.298 72 V C -1.182 174.712 176.094 -0.334 0.000 1.031 72 V CA -0.636 61.523 62.300 -0.236 0.000 0.871 72 V CB 1.749 33.486 31.823 -0.142 0.000 0.988 72 V HN 0.813 nan 8.190 nan 0.000 0.432 73 Y N 2.346 122.641 120.300 -0.009 0.000 2.328 73 Y HA 0.657 5.208 4.550 0.003 0.000 0.337 73 Y C 0.632 176.540 175.900 0.014 0.000 1.008 73 Y CA -0.011 58.119 58.100 0.050 0.000 1.129 73 Y CB 2.117 40.646 38.460 0.114 0.000 1.185 73 Y HN 0.670 nan 8.280 nan 0.000 0.476 74 T N 0.906 115.547 114.554 0.145 0.000 2.716 74 T HA 0.517 4.868 4.350 0.003 0.000 0.286 74 T C -0.245 174.468 174.700 0.022 0.000 1.052 74 T CA -0.600 61.522 62.100 0.036 0.000 1.024 74 T CB 0.837 69.682 68.868 -0.039 0.000 1.349 74 T HN 0.664 nan 8.240 nan 0.000 0.525 75 S N -0.053 115.640 115.700 -0.013 0.000 2.666 75 S HA 0.385 4.856 4.470 0.003 0.000 0.279 75 S C 1.284 175.843 174.600 -0.067 0.000 1.149 75 S CA 0.148 58.337 58.200 -0.018 0.000 1.020 75 S CB 0.471 63.740 63.200 0.116 0.000 1.127 75 S HN 1.120 nan 8.310 nan 0.000 0.537 76 V N -1.623 118.221 119.914 -0.116 0.000 3.596 76 V HA 0.455 4.577 4.120 0.003 0.000 0.289 76 V C -0.080 175.894 176.094 -0.200 0.000 1.336 76 V CA -0.202 61.994 62.300 -0.173 0.000 1.137 76 V CB -1.269 30.412 31.823 -0.237 0.000 0.966 76 V HN 0.585 nan 8.190 nan 0.000 0.428 77 L N 2.188 123.324 121.223 -0.145 0.000 2.265 77 L HA 0.414 4.756 4.340 0.003 0.000 0.288 77 L C 1.743 178.509 176.870 -0.174 0.000 1.058 77 L CA -0.460 54.292 54.840 -0.147 0.000 0.809 77 L CB 1.567 43.557 42.059 -0.114 0.000 1.179 77 L HN 0.301 nan 8.230 nan 0.000 0.429 78 K N 4.301 124.565 120.400 -0.225 0.000 2.160 78 K HA -0.222 4.100 4.320 0.003 0.000 0.206 78 K C 1.713 178.123 176.600 -0.315 0.000 1.047 78 K CA 1.686 57.799 56.287 -0.291 0.000 0.930 78 K CB -0.163 32.180 32.500 -0.263 0.000 0.720 78 K HN 0.680 nan 8.250 nan 0.000 0.450 79 R N 0.669 120.995 120.500 -0.289 0.000 2.115 79 R HA -0.005 4.337 4.340 0.003 0.000 0.230 79 R C 2.213 178.295 176.300 -0.364 0.000 1.111 79 R CA 1.218 57.101 56.100 -0.361 0.000 0.976 79 R CB -0.455 29.539 30.300 -0.511 0.000 0.870 79 R HN 0.252 nan 8.270 nan 0.000 0.445 80 A N 1.545 124.188 122.820 -0.296 0.000 1.935 80 A HA 0.099 4.420 4.320 0.003 0.000 0.214 80 A C 2.192 179.617 177.584 -0.265 0.000 1.178 80 A CA 0.591 52.474 52.037 -0.256 0.000 0.640 80 A CB -0.227 18.575 19.000 -0.330 0.000 0.825 80 A HN 0.250 nan 8.150 nan 0.000 0.447 81 I N -1.124 119.238 120.570 -0.346 0.000 2.179 81 I HA -0.262 3.910 4.170 0.003 0.000 0.242 81 I C 2.608 178.267 176.117 -0.763 0.000 1.088 81 I CA 1.779 62.755 61.300 -0.540 0.000 1.357 81 I CB -0.228 37.390 38.000 -0.637 0.000 1.051 81 I HN 0.365 nan 8.210 nan 0.000 0.409 82 M N 0.591 119.817 119.600 -0.623 0.000 2.117 82 M HA -0.175 4.306 4.480 0.003 0.000 0.262 82 M C 2.254 178.456 176.300 -0.164 0.000 1.065 82 M CA 2.042 57.093 55.300 -0.414 0.000 1.114 82 M CB -0.775 31.660 32.600 -0.276 0.000 1.361 82 M HN 0.099 nan 8.290 nan 0.000 0.408 83 T N 0.065 114.528 114.554 -0.152 0.000 2.665 83 T HA -0.161 4.190 4.350 0.003 0.000 0.268 83 T C 1.687 176.374 174.700 -0.021 0.000 1.035 83 T CA 2.169 64.234 62.100 -0.058 0.000 1.151 83 T CB -0.679 68.165 68.868 -0.040 0.000 0.862 83 T HN 0.500 nan 8.240 nan 0.000 0.438 84 T N 0.625 115.143 114.554 -0.059 0.000 2.708 84 T HA -0.118 4.234 4.350 0.003 0.000 0.266 84 T C 1.610 176.421 174.700 0.185 0.000 1.037 84 T CA 1.166 63.279 62.100 0.021 0.000 1.146 84 T CB -0.379 68.484 68.868 -0.008 0.000 0.865 84 T HN 0.428 nan 8.240 nan 0.000 0.435 85 W N 1.798 123.081 121.300 -0.028 0.000 2.342 85 W HA -0.062 4.599 4.660 0.000 0.000 0.297 85 W C 2.681 179.196 176.519 -0.006 0.000 1.213 85 W CA 0.681 58.016 57.345 -0.018 0.000 1.251 85 W CB -1.731 27.715 29.460 -0.023 0.000 1.136 85 W HN 0.266 nan 8.180 nan 0.000 0.526 86 T N 0.283 114.969 114.554 0.220 0.000 2.777 86 T HA -0.132 4.220 4.350 0.003 0.000 0.266 86 T C 2.058 176.818 174.700 0.100 0.000 1.040 86 T CA 1.682 63.859 62.100 0.129 0.000 1.141 86 T CB -0.733 68.186 68.868 0.084 0.000 0.868 86 T HN -0.125 nan 8.240 nan 0.000 0.444 87 V N 1.603 121.573 119.914 0.093 0.000 2.343 87 V HA -0.116 4.006 4.120 0.003 0.000 0.247 87 V C 2.502 178.663 176.094 0.112 0.000 1.051 87 V CA 1.468 63.821 62.300 0.088 0.000 1.036 87 V CB -0.660 31.204 31.823 0.068 0.000 0.654 87 V HN 0.432 nan 8.190 nan 0.000 0.451 88 L N -0.304 120.993 121.223 0.124 0.000 2.046 88 L HA -0.215 4.126 4.340 0.003 0.000 0.208 88 L C 2.589 179.510 176.870 0.085 0.000 1.077 88 L CA 1.895 56.807 54.840 0.121 0.000 0.747 88 L CB -0.623 41.504 42.059 0.114 0.000 0.896 88 L HN 0.331 nan 8.230 nan 0.000 0.432 89 K N 0.117 120.561 120.400 0.073 0.000 2.044 89 K HA -0.223 4.099 4.320 0.003 0.000 0.210 89 K C 2.009 178.639 176.600 0.050 0.000 1.049 89 K CA 1.560 57.876 56.287 0.048 0.000 0.927 89 K CB 0.078 32.606 32.500 0.046 0.000 0.713 89 K HN 0.183 nan 8.250 nan 0.000 0.443 90 E N 0.658 120.895 120.200 0.061 0.000 2.204 90 E HA -0.143 4.208 4.350 0.003 0.000 0.194 90 E C 1.953 178.590 176.600 0.062 0.000 0.989 90 E CA 0.782 57.216 56.400 0.056 0.000 0.824 90 E CB -0.052 29.682 29.700 0.057 0.000 0.756 90 E HN 0.407 nan 8.360 nan 0.000 0.477 91 L N -0.065 121.207 121.223 0.081 0.000 2.552 91 L HA 0.051 4.392 4.340 0.003 0.000 0.227 91 L C 1.003 177.910 176.870 0.062 0.000 1.146 91 L CA 0.393 55.285 54.840 0.087 0.000 0.858 91 L CB -0.333 41.808 42.059 0.137 0.000 0.969 91 L HN 0.179 nan 8.230 nan 0.000 0.451 92 G N 1.319 110.149 108.800 0.049 0.000 2.338 92 G HA2 -0.368 3.593 3.960 0.003 0.000 0.296 92 G HA3 -0.368 3.593 3.960 0.003 0.000 0.296 92 G C 0.241 175.161 174.900 0.033 0.000 1.040 92 G CA 0.734 45.853 45.100 0.032 0.000 1.004 92 G HN 0.653 nan 8.290 nan 0.000 0.509 93 N N -0.715 118.013 118.700 0.046 0.000 2.475 93 N HA 0.168 4.909 4.740 0.003 0.000 0.272 93 N C 1.838 177.375 175.510 0.045 0.000 1.482 93 N CA 0.173 53.256 53.050 0.056 0.000 0.863 93 N CB 0.136 38.684 38.487 0.102 0.000 1.400 93 N HN 0.548 nan 8.380 nan 0.000 0.489 94 I N -1.727 118.851 120.570 0.013 0.000 2.916 94 I HA -0.048 4.124 4.170 0.003 0.000 0.267 94 I C 0.856 176.950 176.117 -0.037 0.000 1.263 94 I CA 0.989 62.277 61.300 -0.021 0.000 1.471 94 I CB -0.119 37.843 38.000 -0.062 0.000 1.089 94 I HN 0.162 nan 8.210 nan 0.000 0.468 95 N N 0.932 119.621 118.700 -0.019 0.000 2.512 95 N HA -0.075 4.667 4.740 0.003 0.000 0.183 95 N C 0.760 176.266 175.510 -0.007 0.000 1.073 95 N CA 0.463 53.500 53.050 -0.021 0.000 0.911 95 N CB -0.277 38.202 38.487 -0.014 0.000 0.964 95 N HN 0.410 nan 8.380 nan 0.000 0.447 96 C N 3.565 122.874 119.300 0.016 0.000 2.633 96 C HA 0.126 4.587 4.460 0.003 0.000 0.415 96 C C -1.962 173.031 174.990 0.005 0.000 1.393 96 C CA -1.408 57.629 59.018 0.031 0.000 1.700 96 C CB -0.472 27.317 27.740 0.083 0.000 2.541 96 C HN 0.239 nan 8.230 nan 0.000 0.603 97 P HA 0.261 nan 4.420 nan 0.000 0.265 97 P C -0.717 176.547 177.300 -0.060 0.000 1.193 97 P CA 0.656 63.734 63.100 -0.036 0.000 0.765 97 P CB 0.204 31.874 31.700 -0.050 0.000 0.823 98 I N 3.953 124.505 120.570 -0.031 0.000 2.433 98 I HA 0.404 4.576 4.170 0.003 0.000 0.292 98 I C 0.020 176.120 176.117 -0.028 0.000 1.001 98 I CA -0.606 60.677 61.300 -0.027 0.000 1.119 98 I CB 1.527 39.582 38.000 0.092 0.000 1.289 98 I HN 0.117 nan 8.210 nan 0.000 0.438 99 I N 6.059 126.581 120.570 -0.081 0.000 2.382 99 I HA 0.319 4.491 4.170 0.003 0.000 0.286 99 I C -0.671 175.521 176.117 0.126 0.000 1.002 99 I CA -0.653 60.667 61.300 0.033 0.000 1.135 99 I CB 1.158 39.182 38.000 0.042 0.000 1.288 99 I HN 0.506 nan 8.210 nan 0.000 0.448 100 N N 5.296 124.063 118.700 0.112 0.000 2.498 100 N HA 0.437 5.178 4.740 0.003 0.000 0.287 100 N C -0.695 174.886 175.510 0.117 0.000 1.097 100 N CA -0.332 52.765 53.050 0.077 0.000 0.973 100 N CB 1.163 39.652 38.487 0.003 0.000 1.153 100 N HN 0.547 nan 8.380 nan 0.000 0.472 101 H N 0.727 119.739 119.070 -0.096 0.000 3.086 101 H HA 0.023 4.581 4.556 0.003 0.000 0.353 101 H C 0.389 175.532 175.328 -0.308 0.000 1.134 101 H CA -0.635 55.271 56.048 -0.237 0.000 1.248 101 H CB 1.010 30.453 29.762 -0.532 0.000 1.878 101 H HN 0.765 nan 8.280 nan 0.000 0.527 102 W N 5.060 126.176 121.300 -0.307 0.000 2.364 102 W HA -0.068 4.593 4.660 0.002 0.000 0.281 102 W C 0.565 177.007 176.519 -0.128 0.000 1.219 102 W CA 0.320 57.525 57.345 -0.233 0.000 1.220 102 W CB -0.521 28.870 29.460 -0.116 0.000 1.127 102 W HN 0.442 nan 8.180 nan 0.000 0.556 103 R N 0.929 120.967 120.500 -0.770 0.000 2.293 103 R HA -0.017 4.325 4.340 0.003 0.000 0.219 103 R C 2.009 178.066 176.300 -0.405 0.000 1.091 103 R CA 0.990 56.588 56.100 -0.836 0.000 1.004 103 R CB -0.298 29.362 30.300 -1.066 0.000 0.865 103 R HN 0.309 nan 8.270 nan 0.000 0.469 104 L N 0.504 121.530 121.223 -0.328 0.000 2.607 104 L HA 0.104 4.445 4.340 0.003 0.000 0.228 104 L C -0.139 176.739 176.870 0.013 0.000 1.123 104 L CA -0.427 54.342 54.840 -0.118 0.000 0.890 104 L CB -0.079 41.929 42.059 -0.084 0.000 1.103 104 L HN 0.037 nan 8.230 nan 0.000 0.468 105 N N 1.478 120.114 118.700 -0.108 0.000 2.395 105 N HA -0.052 4.690 4.740 0.003 0.000 0.246 105 N C 0.280 175.697 175.510 -0.154 0.000 1.246 105 N CA 0.197 53.071 53.050 -0.293 0.000 0.879 105 N CB 0.337 38.303 38.487 -0.867 0.000 1.098 105 N HN 0.047 nan 8.380 nan 0.000 0.444 106 E N 0.960 120.899 120.200 -0.435 0.000 2.459 106 E HA -0.140 4.212 4.350 0.003 0.000 0.264 106 E C -0.069 176.640 176.600 0.181 0.000 1.055 106 E CA -0.087 56.236 56.400 -0.129 0.000 0.957 106 E CB 0.456 30.019 29.700 -0.229 0.000 0.952 106 E HN 0.372 nan 8.360 nan 0.000 0.448 107 R N 3.395 123.995 120.500 0.166 0.000 2.583 107 R HA -0.086 4.255 4.340 0.003 0.000 0.274 107 R C -0.088 176.278 176.300 0.110 0.000 0.998 107 R CA -0.115 56.043 56.100 0.097 0.000 1.081 107 R CB 0.248 30.456 30.300 -0.153 0.000 0.940 107 R HN 0.623 nan 8.270 nan 0.000 0.413 108 H N 3.573 122.608 119.070 -0.059 0.000 2.652 108 H HA -0.023 4.534 4.556 0.003 0.000 0.349 108 H C -0.489 174.645 175.328 -0.324 0.000 1.099 108 H CA 0.591 56.478 56.048 -0.268 0.000 1.417 108 H CB 0.665 29.967 29.762 -0.767 0.000 1.457 108 H HN 0.690 nan 8.280 nan 0.000 0.568 109 Y N 2.756 122.916 120.300 -0.232 0.000 2.531 109 Y HA 0.127 4.679 4.550 0.003 0.000 0.249 109 Y C 1.685 177.458 175.900 -0.212 0.000 1.168 109 Y CA 0.571 58.568 58.100 -0.173 0.000 1.226 109 Y CB 0.519 38.908 38.460 -0.118 0.000 1.177 109 Y HN 1.076 nan 8.280 nan 0.000 0.527 110 G N 1.438 110.278 108.800 0.065 0.000 2.611 110 G HA2 -0.432 3.530 3.960 0.003 0.000 0.301 110 G HA3 -0.432 3.530 3.960 0.003 0.000 0.301 110 G C 1.454 176.327 174.900 -0.045 0.000 1.233 110 G CA 0.575 45.682 45.100 0.011 0.000 0.993 110 G HN 0.553 nan 8.290 nan 0.000 0.553 111 A N -0.514 122.209 122.820 -0.161 0.000 2.121 111 A HA 0.343 4.665 4.320 0.003 0.000 0.218 111 A C 2.544 180.096 177.584 -0.054 0.000 1.154 111 A CA 1.939 53.930 52.037 -0.076 0.000 0.679 111 A CB -0.338 18.621 19.000 -0.068 0.000 0.795 111 A HN 0.847 nan 8.150 nan 0.000 0.458 112 L N -0.578 120.526 121.223 -0.198 0.000 2.291 112 L HA -0.094 4.248 4.340 0.003 0.000 0.214 112 L C 0.884 177.775 176.870 0.035 0.000 1.120 112 L CA 0.210 54.945 54.840 -0.175 0.000 0.799 112 L CB -0.497 41.236 42.059 -0.543 0.000 0.925 112 L HN 0.467 nan 8.230 nan 0.000 0.446 113 Q N 0.415 120.259 119.800 0.073 0.000 2.263 113 Q HA 0.136 4.478 4.340 0.003 0.000 0.289 113 Q C 1.143 177.265 176.000 0.203 0.000 1.061 113 Q CA 0.812 56.718 55.803 0.172 0.000 0.927 113 Q CB 0.457 29.265 28.738 0.117 0.000 1.154 113 Q HN 0.415 nan 8.270 nan 0.000 0.378 114 G N 1.916 110.854 108.800 0.229 0.000 2.176 114 G HA2 -0.235 3.726 3.960 0.003 0.000 0.253 114 G HA3 -0.235 3.726 3.960 0.003 0.000 0.253 114 G C -0.460 174.321 174.900 -0.200 0.000 0.979 114 G CA -0.349 44.737 45.100 -0.024 0.000 0.641 114 G HN 0.384 nan 8.290 nan 0.000 0.530 115 L N 0.968 122.172 121.223 -0.031 0.000 2.325 115 L HA 0.482 4.823 4.340 0.003 0.000 0.278 115 L C 0.659 177.525 176.870 -0.007 0.000 1.023 115 L CA -0.977 53.876 54.840 0.022 0.000 0.811 115 L CB 1.230 43.397 42.059 0.180 0.000 1.249 115 L HN 0.276 nan 8.230 nan 0.000 0.431 116 N N 1.569 120.233 118.700 -0.060 0.000 2.416 116 N HA -0.002 4.740 4.740 0.003 0.000 0.246 116 N C 1.031 176.549 175.510 0.013 0.000 1.260 116 N CA -0.095 52.902 53.050 -0.089 0.000 0.897 116 N CB 0.787 39.227 38.487 -0.078 0.000 1.110 116 N HN 0.520 nan 8.380 nan 0.000 0.439 117 K N 0.903 121.250 120.400 -0.087 0.000 2.127 117 K HA -0.232 4.089 4.320 0.003 0.000 0.208 117 K C 1.778 178.417 176.600 0.065 0.000 1.047 117 K CA 1.518 57.802 56.287 -0.006 0.000 0.927 117 K CB -0.161 32.280 32.500 -0.099 0.000 0.716 117 K HN 0.475 nan 8.250 nan 0.000 0.450 118 S N 0.210 115.922 115.700 0.020 0.000 2.395 118 S HA -0.057 4.415 4.470 0.003 0.000 0.225 118 S C 1.528 176.155 174.600 0.045 0.000 1.027 118 S CA 0.875 59.089 58.200 0.025 0.000 0.965 118 S CB 0.000 63.197 63.200 -0.006 0.000 0.812 118 S HN 0.375 nan 8.310 nan 0.000 0.482 119 E N 0.266 120.496 120.200 0.050 0.000 2.152 119 E HA -0.072 4.280 4.350 0.003 0.000 0.192 119 E C 2.182 178.857 176.600 0.125 0.000 0.983 119 E CA 1.479 57.913 56.400 0.057 0.000 0.818 119 E CB -0.103 29.616 29.700 0.033 0.000 0.758 119 E HN 0.804 nan 8.360 nan 0.000 0.467 120 T N -1.099 113.589 114.554 0.224 0.000 2.904 120 T HA 0.036 4.387 4.350 0.003 0.000 0.267 120 T C 2.089 176.970 174.700 0.302 0.000 1.059 120 T CA 0.773 63.100 62.100 0.378 0.000 1.137 120 T CB -0.087 69.038 68.868 0.428 0.000 0.879 120 T HN 0.111 nan 8.240 nan 0.000 0.467 121 A N 1.106 124.036 122.820 0.183 0.000 2.019 121 A HA 0.051 4.372 4.320 0.003 0.000 0.219 121 A C 2.615 180.241 177.584 0.070 0.000 1.164 121 A CA 1.805 53.910 52.037 0.113 0.000 0.644 121 A CB -0.966 18.079 19.000 0.074 0.000 0.805 121 A HN 0.536 nan 8.150 nan 0.000 0.449 122 S N -0.853 114.875 115.700 0.047 0.000 2.356 122 S HA 0.008 4.479 4.470 0.003 0.000 0.219 122 S C 2.349 176.912 174.600 -0.062 0.000 1.036 122 S CA 1.801 59.998 58.200 -0.006 0.000 0.965 122 S CB -0.314 62.877 63.200 -0.015 0.000 0.864 122 S HN 0.673 nan 8.310 nan 0.000 0.471 123 K N 0.221 120.541 120.400 -0.135 0.000 2.103 123 K HA 0.232 4.554 4.320 0.003 0.000 0.204 123 K C 0.670 176.950 176.600 -0.532 0.000 1.052 123 K CA 1.023 57.066 56.287 -0.406 0.000 0.945 123 K CB -0.648 31.465 32.500 -0.645 0.000 0.722 123 K HN 0.508 nan 8.250 nan 0.000 0.443 124 F N -0.924 119.073 119.950 0.077 0.000 2.613 124 F HA 0.565 5.094 4.527 0.002 0.000 0.342 124 F C 1.288 177.098 175.800 0.016 0.000 1.066 124 F CA -1.749 56.306 58.000 0.091 0.000 1.002 124 F CB 1.175 40.303 39.000 0.214 0.000 1.319 124 F HN 0.080 nan 8.300 nan 0.000 0.495 125 G N 0.290 109.190 108.800 0.167 0.000 2.343 125 G HA2 0.102 4.064 3.960 0.003 0.000 0.254 125 G HA3 0.102 4.064 3.960 0.003 0.000 0.254 125 G C 0.598 175.485 174.900 -0.022 0.000 1.277 125 G CA -0.195 44.913 45.100 0.014 0.000 0.909 125 G HN 0.878 nan 8.290 nan 0.000 0.502 126 E N 1.484 121.684 120.200 0.001 0.000 2.160 126 E HA -0.168 4.184 4.350 0.003 0.000 0.195 126 E C 1.150 177.725 176.600 -0.041 0.000 0.991 126 E CA 1.476 57.880 56.400 0.007 0.000 0.810 126 E CB 0.214 29.923 29.700 0.015 0.000 0.742 126 E HN 0.568 nan 8.360 nan 0.000 0.466 127 D N -0.038 120.315 120.400 -0.079 0.000 2.183 127 D HA -0.149 4.493 4.640 0.003 0.000 0.205 127 D C 1.987 178.161 176.300 -0.210 0.000 0.962 127 D CA 1.109 55.045 54.000 -0.105 0.000 0.849 127 D CB -0.260 40.492 40.800 -0.082 0.000 0.978 127 D HN 0.481 nan 8.370 nan 0.000 0.488 128 Q N 0.649 120.249 119.800 -0.333 0.000 2.378 128 Q HA -0.006 4.336 4.340 0.003 0.000 0.205 128 Q C 1.807 177.134 176.000 -1.123 0.000 0.954 128 Q CA 0.694 56.100 55.803 -0.662 0.000 0.901 128 Q CB -0.055 28.279 28.738 -0.673 0.000 0.981 128 Q HN 0.010 nan 8.270 nan 0.000 0.483 129 V N 1.571 121.083 119.914 -0.671 0.000 2.358 129 V HA -0.222 3.900 4.120 0.003 0.000 0.246 129 V C 2.343 178.372 176.094 -0.109 0.000 1.047 129 V CA 2.082 64.188 62.300 -0.324 0.000 1.035 129 V CB -0.481 31.346 31.823 0.007 0.000 0.658 129 V HN 0.379 nan 8.190 nan 0.000 0.452 130 K N -0.340 120.006 120.400 -0.091 0.000 2.283 130 K HA -0.060 4.261 4.320 0.003 0.000 0.202 130 K C 1.975 178.561 176.600 -0.024 0.000 1.048 130 K CA 1.027 57.315 56.287 0.002 0.000 0.948 130 K CB -0.128 32.373 32.500 0.001 0.000 0.742 130 K HN 0.439 nan 8.250 nan 0.000 0.458 131 I N -0.293 120.183 120.570 -0.156 0.000 2.202 131 I HA -0.263 3.908 4.170 0.003 0.000 0.242 131 I C 1.716 177.841 176.117 0.014 0.000 1.091 131 I CA 0.889 62.113 61.300 -0.127 0.000 1.368 131 I CB -0.297 37.547 38.000 -0.260 0.000 1.058 131 I HN 0.306 nan 8.210 nan 0.000 0.410 132 W N 1.243 122.533 121.300 -0.017 0.000 2.421 132 W HA -0.125 4.537 4.660 0.003 0.000 0.270 132 W C 2.928 179.456 176.519 0.014 0.000 1.233 132 W CA 1.523 58.842 57.345 -0.043 0.000 1.226 132 W CB -1.073 28.315 29.460 -0.119 0.000 1.121 132 W HN 0.173 nan 8.180 nan 0.000 0.579 133 R N 0.517 121.181 120.500 0.274 0.000 2.156 133 R HA 0.106 4.447 4.340 0.003 0.000 0.207 133 R C 1.877 178.300 176.300 0.206 0.000 1.040 133 R CA 0.763 57.042 56.100 0.298 0.000 1.013 133 R CB -0.801 29.713 30.300 0.357 0.000 0.931 133 R HN 0.238 nan 8.270 nan 0.000 0.465 134 R N 1.045 121.636 120.500 0.152 0.000 2.362 134 R HA 0.140 4.481 4.340 0.003 0.000 0.227 134 R C 0.086 176.456 176.300 0.117 0.000 0.905 134 R CA 0.558 56.730 56.100 0.121 0.000 1.067 134 R CB 0.635 30.989 30.300 0.090 0.000 1.078 134 R HN 0.514 nan 8.270 nan 0.000 0.516 135 S N -1.273 114.502 115.700 0.124 0.000 2.638 135 S HA 0.238 4.709 4.470 0.003 0.000 0.298 135 S C 0.324 175.011 174.600 0.145 0.000 1.111 135 S CA -0.870 57.412 58.200 0.136 0.000 1.027 135 S CB 1.423 64.700 63.200 0.128 0.000 1.064 135 S HN 0.167 nan 8.310 nan 0.000 0.525 136 F N 1.401 121.359 119.950 0.014 0.000 2.387 136 F HA 0.124 4.652 4.527 0.003 0.000 0.294 136 F C 1.476 177.259 175.800 -0.028 0.000 1.093 136 F CA 1.324 59.312 58.000 -0.020 0.000 1.420 136 F CB 0.261 39.246 39.000 -0.024 0.000 1.086 136 F HN 0.766 nan 8.300 nan 0.000 0.531 137 D N -0.533 119.983 120.400 0.194 0.000 2.503 137 D HA 0.123 4.764 4.640 0.003 0.000 0.218 137 D C -0.545 175.789 176.300 0.057 0.000 1.183 137 D CA 0.367 54.438 54.000 0.120 0.000 0.827 137 D CB -0.265 40.670 40.800 0.225 0.000 1.034 137 D HN 0.040 nan 8.370 nan 0.000 0.510 138 V N 2.615 122.571 119.914 0.071 0.000 2.350 138 V HA 0.424 4.545 4.120 0.003 0.000 0.285 138 V C -2.425 173.711 176.094 0.071 0.000 1.014 138 V CA -1.441 60.922 62.300 0.106 0.000 0.831 138 V CB 1.874 33.815 31.823 0.197 0.000 1.000 138 V HN 0.011 nan 8.190 nan 0.000 0.433 139 P HA 0.502 nan 4.420 nan 0.000 0.284 139 P C -2.861 174.043 177.300 -0.659 0.000 1.258 139 P CA -2.340 60.596 63.100 -0.274 0.000 0.824 139 P CB 1.071 32.625 31.700 -0.244 0.000 1.038 140 P HA 0.260 nan 4.420 nan 0.000 0.273 140 P C -2.380 174.322 177.300 -0.997 0.000 1.250 140 P CA -1.327 60.823 63.100 -1.582 0.000 0.793 140 P CB -1.336 29.758 31.700 -1.011 0.000 1.011 141 P HA -0.005 nan 4.420 nan 0.000 0.269 141 P C -0.502 176.607 177.300 -0.318 0.000 1.217 141 P CA 0.186 62.991 63.100 -0.492 0.000 0.783 141 P CB 0.236 31.717 31.700 -0.365 0.000 0.898 142 V N 2.965 122.757 119.914 -0.204 0.000 2.732 142 V HA 0.107 4.229 4.120 0.003 0.000 0.297 142 V C 0.564 176.600 176.094 -0.098 0.000 1.060 142 V CA -0.177 62.029 62.300 -0.157 0.000 1.038 142 V CB 0.317 32.050 31.823 -0.151 0.000 1.003 142 V HN 0.290 nan 8.190 nan 0.000 0.481 143 L N 3.800 124.984 121.223 -0.066 0.000 2.334 143 L HA 0.447 4.789 4.340 0.003 0.000 0.277 143 L C 0.496 177.297 176.870 -0.115 0.000 1.075 143 L CA -0.299 54.528 54.840 -0.021 0.000 0.804 143 L CB 0.602 42.717 42.059 0.094 0.000 1.174 143 L HN 0.605 nan 8.230 nan 0.000 0.438 144 E N 1.714 121.842 120.200 -0.120 0.000 2.390 144 E HA 0.056 4.407 4.350 0.003 0.000 0.261 144 E C 0.303 176.695 176.600 -0.347 0.000 1.076 144 E CA -0.289 55.979 56.400 -0.221 0.000 0.905 144 E CB 1.156 30.771 29.700 -0.142 0.000 0.984 144 E HN 0.454 nan 8.360 nan 0.000 0.427 145 K N 0.577 120.620 120.400 -0.596 0.000 2.211 145 K HA -0.121 4.200 4.320 0.003 0.000 0.203 145 K C 2.070 178.468 176.600 -0.338 0.000 1.050 145 K CA 1.317 57.032 56.287 -0.955 0.000 0.945 145 K CB 0.035 31.974 32.500 -0.936 0.000 0.732 145 K HN 0.423 nan 8.250 nan 0.000 0.451 146 S N 0.705 116.298 115.700 -0.179 0.000 2.428 146 S HA -0.124 4.348 4.470 0.003 0.000 0.230 146 S C 0.760 175.372 174.600 0.021 0.000 1.014 146 S CA 0.383 58.554 58.200 -0.048 0.000 0.957 146 S CB -0.234 62.935 63.200 -0.051 0.000 0.784 146 S HN 0.175 nan 8.310 nan 0.000 0.499 147 D N 3.894 124.306 120.400 0.021 0.000 2.412 147 D HA 0.173 4.815 4.640 0.003 0.000 0.257 147 D C -1.272 175.120 176.300 0.153 0.000 1.217 147 D CA -2.103 51.943 54.000 0.077 0.000 0.897 147 D CB 1.050 41.892 40.800 0.069 0.000 1.132 147 D HN 0.021 nan 8.370 nan 0.000 0.493 148 P HA -0.232 nan 4.420 nan 0.000 0.218 148 P C 1.138 178.535 177.300 0.162 0.000 1.150 148 P CA 1.281 64.465 63.100 0.139 0.000 0.841 148 P CB 0.166 31.929 31.700 0.104 0.000 0.784 149 R N -1.506 119.096 120.500 0.170 0.000 2.120 149 R HA -0.097 4.244 4.340 0.003 0.000 0.234 149 R C 1.481 177.905 176.300 0.206 0.000 1.123 149 R CA 0.262 56.467 56.100 0.175 0.000 0.975 149 R CB -0.566 29.834 30.300 0.168 0.000 0.866 149 R HN 0.382 nan 8.270 nan 0.000 0.446 150 W N 3.856 125.177 121.300 0.035 0.000 2.443 150 W HA -0.008 4.653 4.660 0.002 0.000 0.335 150 W C -2.318 174.197 176.519 -0.006 0.000 1.382 150 W CA -1.732 55.604 57.345 -0.015 0.000 1.305 150 W CB 0.438 29.866 29.460 -0.053 0.000 1.283 150 W HN -0.000 nan 8.180 nan 0.000 0.567 151 P HA -0.137 nan 4.420 nan 0.000 0.220 151 P C 1.600 178.446 177.300 -0.755 0.000 1.144 151 P CA 2.391 65.111 63.100 -0.633 0.000 0.800 151 P CB -0.133 31.042 31.700 -0.875 0.000 0.772 152 G N -1.242 106.634 108.800 -1.540 0.000 2.882 152 G HA2 -0.148 3.813 3.960 0.003 0.000 0.206 152 G HA3 -0.148 3.813 3.960 0.003 0.000 0.206 152 G C 1.288 176.050 174.900 -0.230 0.000 1.155 152 G CA 0.148 44.757 45.100 -0.818 0.000 0.800 152 G HN 0.251 nan 8.290 nan 0.000 0.524 153 N N 0.221 118.816 118.700 -0.175 0.000 2.368 153 N HA 0.047 4.788 4.740 0.003 0.000 0.178 153 N C 0.428 175.954 175.510 0.026 0.000 1.076 153 N CA 0.144 53.212 53.050 0.030 0.000 0.889 153 N CB 0.575 39.126 38.487 0.107 0.000 1.040 153 N HN 0.453 nan 8.380 nan 0.000 0.463 154 E N 0.687 120.905 120.200 0.031 0.000 2.313 154 E HA 0.146 4.498 4.350 0.003 0.000 0.276 154 E C 0.791 177.397 176.600 0.010 0.000 1.031 154 E CA -0.204 56.223 56.400 0.045 0.000 0.857 154 E CB 1.419 31.184 29.700 0.108 0.000 1.040 154 E HN 0.073 nan 8.360 nan 0.000 0.408 155 L N 2.811 124.016 121.223 -0.031 0.000 2.456 155 L HA -0.147 4.194 4.340 0.003 0.000 0.224 155 L C 1.651 178.455 176.870 -0.110 0.000 1.148 155 L CA 0.418 55.228 54.840 -0.049 0.000 0.825 155 L CB -0.244 41.791 42.059 -0.041 0.000 0.937 155 L HN 0.638 nan 8.230 nan 0.000 0.450 156 I N -1.314 119.129 120.570 -0.213 0.000 2.394 156 I HA -0.275 3.897 4.170 0.003 0.000 0.251 156 I C 1.262 177.092 176.117 -0.479 0.000 1.136 156 I CA 1.590 62.644 61.300 -0.410 0.000 1.425 156 I CB -0.303 37.311 38.000 -0.644 0.000 1.079 156 I HN 0.141 nan 8.210 nan 0.000 0.425 157 Y N 1.179 121.418 120.300 -0.102 0.000 2.625 157 Y HA 0.130 4.681 4.550 0.003 0.000 0.285 157 Y C 1.959 177.785 175.900 -0.123 0.000 1.168 157 Y CA -0.541 57.476 58.100 -0.138 0.000 1.250 157 Y CB -0.523 37.820 38.460 -0.194 0.000 1.130 157 Y HN 0.142 nan 8.280 nan 0.000 0.526 158 K N -0.233 120.166 120.400 -0.001 0.000 2.032 158 K HA -0.107 4.215 4.320 0.003 0.000 0.209 158 K C 1.665 178.267 176.600 0.004 0.000 1.048 158 K CA 1.754 58.041 56.287 -0.001 0.000 0.927 158 K CB -0.563 31.930 32.500 -0.012 0.000 0.712 158 K HN 0.320 nan 8.250 nan 0.000 0.441 159 G N 1.403 110.207 108.800 0.005 0.000 3.605 159 G HA2 0.263 4.224 3.960 0.003 0.000 0.277 159 G HA3 0.263 4.224 3.960 0.003 0.000 0.277 159 G C 0.022 174.934 174.900 0.021 0.000 1.093 159 G CA -0.558 44.551 45.100 0.015 0.000 0.821 159 G HN 0.109 nan 8.290 nan 0.000 0.532 160 I N 0.656 121.229 120.570 0.004 0.000 2.440 160 I HA 0.154 4.326 4.170 0.003 0.000 0.294 160 I C 0.686 176.779 176.117 -0.039 0.000 0.995 160 I CA -0.900 60.392 61.300 -0.014 0.000 1.306 160 I CB 1.791 39.741 38.000 -0.084 0.000 1.407 160 I HN -0.055 nan 8.210 nan 0.000 0.501 161 C N 9.200 128.495 119.300 -0.008 0.000 2.519 161 C HA 0.021 4.483 4.460 0.003 0.000 0.402 161 C C -0.840 174.108 174.990 -0.070 0.000 1.475 161 C CA -0.975 58.038 59.018 -0.007 0.000 1.504 161 C CB -0.427 27.338 27.740 0.042 0.000 2.454 161 C HN 0.617 nan 8.230 nan 0.000 0.615 162 P HA -0.164 nan 4.420 nan 0.000 0.217 162 P C 1.766 179.035 177.300 -0.052 0.000 1.151 162 P CA 2.487 65.565 63.100 -0.036 0.000 0.849 162 P CB -0.081 31.640 31.700 0.035 0.000 0.787 163 S N -1.995 113.681 115.700 -0.039 0.000 2.442 163 S HA -0.181 4.291 4.470 0.003 0.000 0.236 163 S C 1.921 176.462 174.600 -0.099 0.000 1.007 163 S CA 1.397 59.573 58.200 -0.041 0.000 0.965 163 S CB -1.760 61.435 63.200 -0.009 0.000 0.773 163 S HN 0.179 nan 8.310 nan 0.000 0.504 164 C N 1.280 120.476 119.300 -0.173 0.000 2.457 164 C HA 0.298 4.759 4.460 0.003 0.000 0.278 164 C C 1.251 175.899 174.990 -0.569 0.000 1.309 164 C CA -0.434 58.378 59.018 -0.343 0.000 1.735 164 C CB -1.371 26.043 27.740 -0.545 0.000 1.992 164 C HN 0.556 nan 8.230 nan 0.000 0.493 165 L N 2.848 123.734 121.223 -0.561 0.000 2.485 165 L HA 0.218 4.559 4.340 0.003 0.000 0.279 165 L C -2.237 174.256 176.870 -0.628 0.000 1.124 165 L CA -1.062 53.329 54.840 -0.749 0.000 0.888 165 L CB -0.325 41.222 42.059 -0.853 0.000 1.217 165 L HN 0.052 nan 8.230 nan 0.000 0.464 166 P HA 0.122 nan 4.420 nan 0.000 0.274 166 P C 0.677 177.563 177.300 -0.690 0.000 1.237 166 P CA -0.417 62.236 63.100 -0.744 0.000 0.793 166 P CB 0.828 31.913 31.700 -1.026 0.000 0.977 167 T N -2.977 111.328 114.554 -0.414 0.000 3.040 167 T HA 0.167 4.518 4.350 0.003 0.000 0.252 167 T C 0.615 175.077 174.700 -0.396 0.000 1.064 167 T CA 0.573 62.514 62.100 -0.266 0.000 1.110 167 T CB -0.129 68.651 68.868 -0.146 0.000 0.921 167 T HN 0.549 nan 8.240 nan 0.000 0.480 168 T N 0.025 114.302 114.554 -0.461 0.000 2.802 168 T HA 0.519 4.870 4.350 0.003 0.000 0.311 168 T C -2.492 172.006 174.700 -0.336 0.000 1.405 168 T CA -0.699 61.215 62.100 -0.310 0.000 1.016 168 T CB 2.204 70.909 68.868 -0.272 0.000 1.352 168 T HN 0.266 nan 8.240 nan 0.000 0.498 169 E N 0.625 120.669 120.200 -0.261 0.000 2.352 169 E HA 0.504 4.856 4.350 0.003 0.000 0.280 169 E C -0.766 175.673 176.600 -0.269 0.000 0.930 169 E CA -0.932 55.318 56.400 -0.249 0.000 0.765 169 E CB 1.774 31.350 29.700 -0.206 0.000 1.219 169 E HN 0.957 nan 8.360 nan 0.000 0.434 170 C N 0.733 119.888 119.300 -0.241 0.000 2.380 170 C HA 0.452 4.914 4.460 0.003 0.000 0.393 170 C C 1.794 176.602 174.990 -0.302 0.000 1.284 170 C CA -0.928 57.942 59.018 -0.248 0.000 2.033 170 C CB -0.029 27.594 27.740 -0.194 0.000 2.165 170 C HN 0.867 nan 8.230 nan 0.000 0.540 171 L N 1.101 122.101 121.223 -0.371 0.000 2.131 171 L HA -0.096 4.246 4.340 0.003 0.000 0.210 171 L C 2.567 179.011 176.870 -0.710 0.000 1.092 171 L CA 1.942 56.492 54.840 -0.484 0.000 0.759 171 L CB -0.960 40.810 42.059 -0.482 0.000 0.903 171 L HN 1.007 nan 8.230 nan 0.000 0.435 172 K N -0.105 119.758 120.400 -0.895 0.000 2.026 172 K HA -0.214 4.107 4.320 0.003 0.000 0.208 172 K C 1.563 177.968 176.600 -0.325 0.000 1.048 172 K CA 1.857 57.703 56.287 -0.735 0.000 0.929 172 K CB 0.020 32.269 32.500 -0.419 0.000 0.713 172 K HN 0.331 nan 8.250 nan 0.000 0.439 173 D N -0.036 120.219 120.400 -0.242 0.000 2.178 173 D HA -0.121 4.520 4.640 0.003 0.000 0.201 173 D C 1.770 178.021 176.300 -0.083 0.000 0.980 173 D CA 1.402 55.324 54.000 -0.130 0.000 0.842 173 D CB -0.326 40.395 40.800 -0.130 0.000 0.948 173 D HN 0.307 nan 8.370 nan 0.000 0.472 174 T N 0.612 115.092 114.554 -0.124 0.000 2.770 174 T HA -0.063 4.288 4.350 0.003 0.000 0.263 174 T C 2.335 177.006 174.700 -0.048 0.000 1.039 174 T CA 0.683 62.756 62.100 -0.046 0.000 1.142 174 T CB -0.370 68.464 68.868 -0.058 0.000 0.868 174 T HN -0.024 nan 8.240 nan 0.000 0.435 175 V N 1.810 121.648 119.914 -0.127 0.000 2.469 175 V HA -0.188 3.933 4.120 0.003 0.000 0.251 175 V C 2.373 178.464 176.094 -0.005 0.000 1.064 175 V CA 1.670 63.922 62.300 -0.079 0.000 1.066 175 V CB -0.688 31.022 31.823 -0.188 0.000 0.667 175 V HN 0.558 nan 8.190 nan 0.000 0.461 176 E N 0.234 120.426 120.200 -0.013 0.000 2.285 176 E HA -0.162 4.189 4.350 0.003 0.000 0.194 176 E C 2.245 178.876 176.600 0.052 0.000 0.997 176 E CA 0.867 57.286 56.400 0.031 0.000 0.845 176 E CB 0.016 29.731 29.700 0.024 0.000 0.782 176 E HN 0.722 nan 8.360 nan 0.000 0.491 177 R N -0.518 120.014 120.500 0.054 0.000 2.265 177 R HA 0.095 4.437 4.340 0.003 0.000 0.194 177 R C 1.763 178.039 176.300 -0.040 0.000 0.931 177 R CA 0.245 56.376 56.100 0.052 0.000 1.032 177 R CB -0.513 29.893 30.300 0.178 0.000 0.980 177 R HN -0.095 nan 8.270 nan 0.000 0.497 178 V N 1.491 121.401 119.914 -0.006 0.000 2.407 178 V HA -0.128 3.994 4.120 0.003 0.000 0.245 178 V C 2.422 178.558 176.094 0.070 0.000 1.041 178 V CA 1.843 64.147 62.300 0.005 0.000 1.040 178 V CB -0.455 31.383 31.823 0.024 0.000 0.671 178 V HN 0.392 nan 8.190 nan 0.000 0.455 179 K N 0.801 121.245 120.400 0.075 0.000 2.034 179 K HA -0.201 4.121 4.320 0.003 0.000 0.214 179 K C -0.225 176.442 176.600 0.111 0.000 1.051 179 K CA 2.289 58.641 56.287 0.108 0.000 0.931 179 K CB -1.115 31.446 32.500 0.100 0.000 0.715 179 K HN 0.433 nan 8.250 nan 0.000 0.446 180 P HA -0.147 nan 4.420 nan 0.000 0.225 180 P C 1.005 178.287 177.300 -0.029 0.000 1.156 180 P CA 1.056 64.170 63.100 0.023 0.000 0.787 180 P CB -0.106 31.609 31.700 0.024 0.000 0.802 181 Y N 0.006 120.210 120.300 -0.161 0.000 2.200 181 Y HA -0.156 4.396 4.550 0.003 0.000 0.290 181 Y C 2.368 178.133 175.900 -0.225 0.000 1.137 181 Y CA 1.317 59.253 58.100 -0.272 0.000 1.163 181 Y CB -1.075 37.170 38.460 -0.359 0.000 0.988 181 Y HN -0.204 nan 8.280 nan 0.000 0.518 182 F N 1.047 120.894 119.950 -0.172 0.000 2.102 182 F HA -0.194 4.334 4.527 0.002 0.000 0.298 182 F C 2.152 177.806 175.800 -0.243 0.000 1.105 182 F CA 2.252 60.117 58.000 -0.226 0.000 1.239 182 F CB -0.533 38.401 39.000 -0.109 0.000 0.991 182 F HN 0.094 nan 8.300 nan 0.000 0.474 183 E N -0.244 119.860 120.200 -0.160 0.000 2.038 183 E HA -0.241 4.110 4.350 0.003 0.000 0.195 183 E C 1.554 177.955 176.600 -0.331 0.000 1.000 183 E CA 1.745 58.017 56.400 -0.212 0.000 0.803 183 E CB -0.209 29.473 29.700 -0.030 0.000 0.750 183 E HN 0.449 nan 8.360 nan 0.000 0.448 184 D N -1.140 119.071 120.400 -0.314 0.000 2.366 184 D HA 0.013 4.654 4.640 0.003 0.000 0.205 184 D C 1.411 177.477 176.300 -0.391 0.000 1.022 184 D CA 0.337 54.164 54.000 -0.289 0.000 0.868 184 D CB 0.845 41.531 40.800 -0.191 0.000 0.953 184 D HN 0.021 nan 8.370 nan 0.000 0.514 185 V N -0.228 119.320 119.914 -0.611 0.000 3.054 185 V HA 0.131 4.252 4.120 0.003 0.000 0.227 185 V C 2.127 177.752 176.094 -0.782 0.000 1.252 185 V CA 0.025 61.888 62.300 -0.728 0.000 1.279 185 V CB 0.140 31.249 31.823 -1.190 0.000 1.118 185 V HN -0.009 nan 8.190 nan 0.000 0.504 186 I N 1.168 121.142 120.570 -0.994 0.000 2.233 186 I HA -0.103 4.068 4.170 0.003 0.000 0.243 186 I C 2.768 178.473 176.117 -0.687 0.000 1.093 186 I CA 1.441 62.219 61.300 -0.870 0.000 1.380 186 I CB -0.579 37.034 38.000 -0.645 0.000 1.067 186 I HN 0.296 nan 8.210 nan 0.000 0.413 187 A N 1.689 123.878 122.820 -1.052 0.000 1.884 187 A HA -0.178 4.143 4.320 0.003 0.000 0.219 187 A C 0.080 177.365 177.584 -0.498 0.000 1.197 187 A CA 2.162 53.653 52.037 -0.911 0.000 0.637 187 A CB -2.111 16.254 19.000 -1.058 0.000 0.827 187 A HN 0.274 nan 8.150 nan 0.000 0.450 188 P HA -0.098 nan 4.420 nan 0.000 0.216 188 P C 1.715 178.904 177.300 -0.185 0.000 1.150 188 P CA 1.771 64.721 63.100 -0.250 0.000 0.837 188 P CB -0.130 31.444 31.700 -0.210 0.000 0.786 189 S N -0.757 114.843 115.700 -0.167 0.000 2.356 189 S HA -0.125 4.347 4.470 0.003 0.000 0.223 189 S C 1.879 176.436 174.600 -0.072 0.000 1.032 189 S CA 1.071 59.240 58.200 -0.050 0.000 1.005 189 S CB -1.107 62.151 63.200 0.097 0.000 0.867 189 S HN 0.102 nan 8.310 nan 0.000 0.449 190 I N 1.524 121.999 120.570 -0.158 0.000 2.118 190 I HA -0.281 3.891 4.170 0.003 0.000 0.241 190 I C 2.414 178.323 176.117 -0.346 0.000 1.070 190 I CA 1.461 62.626 61.300 -0.226 0.000 1.327 190 I CB -0.376 37.428 38.000 -0.327 0.000 1.034 190 I HN 0.304 nan 8.210 nan 0.000 0.405 191 M N 0.180 119.539 119.600 -0.401 0.000 2.213 191 M HA -0.148 4.334 4.480 0.003 0.000 0.263 191 M C 2.383 178.673 176.300 -0.015 0.000 1.062 191 M CA 1.824 56.952 55.300 -0.286 0.000 1.105 191 M CB -0.497 31.972 32.600 -0.219 0.000 1.385 191 M HN 0.364 nan 8.290 nan 0.000 0.417 192 S N -0.455 115.224 115.700 -0.034 0.000 2.555 192 S HA 0.103 4.575 4.470 0.003 0.000 0.230 192 S C 1.536 176.168 174.600 0.054 0.000 0.978 192 S CA 0.714 58.921 58.200 0.012 0.000 0.934 192 S CB -0.371 62.824 63.200 -0.007 0.000 0.766 192 S HN 0.693 nan 8.310 nan 0.000 0.533 193 G N 0.467 109.323 108.800 0.095 0.000 2.159 193 G HA2 -0.220 3.742 3.960 0.003 0.000 0.227 193 G HA3 -0.220 3.742 3.960 0.003 0.000 0.227 193 G C -0.058 174.897 174.900 0.091 0.000 0.986 193 G CA -0.061 45.111 45.100 0.120 0.000 0.651 193 G HN 0.575 nan 8.290 nan 0.000 0.523 194 K N 0.820 121.265 120.400 0.075 0.000 2.295 194 K HA 0.446 4.767 4.320 0.003 0.000 0.270 194 K C 0.543 177.215 176.600 0.120 0.000 1.011 194 K CA 0.360 56.696 56.287 0.082 0.000 0.953 194 K CB 0.964 33.509 32.500 0.074 0.000 0.956 194 K HN 0.135 nan 8.250 nan 0.000 0.477 195 S N 2.243 118.025 115.700 0.137 0.000 2.400 195 S HA 0.199 4.670 4.470 0.003 0.000 0.295 195 S C -0.573 174.246 174.600 0.366 0.000 1.113 195 S CA -0.839 57.490 58.200 0.215 0.000 1.064 195 S CB 0.087 63.356 63.200 0.115 0.000 0.990 195 S HN 0.291 nan 8.310 nan 0.000 0.502 196 V N 6.744 126.868 119.914 0.350 0.000 2.435 196 V HA 0.535 4.657 4.120 0.003 0.000 0.290 196 V C -0.167 176.024 176.094 0.162 0.000 1.030 196 V CA -0.888 61.569 62.300 0.261 0.000 0.881 196 V CB 1.372 33.328 31.823 0.222 0.000 0.983 196 V HN 0.792 nan 8.190 nan 0.000 0.445 197 L N 6.264 127.366 121.223 -0.202 0.000 2.329 197 L HA 0.721 5.063 4.340 0.003 0.000 0.279 197 L C -0.518 176.263 176.870 -0.149 0.000 1.014 197 L CA -0.027 54.528 54.840 -0.476 0.000 0.814 197 L CB 1.952 43.222 42.059 -1.315 0.000 1.257 197 L HN 0.432 nan 8.230 nan 0.000 0.424 198 V N 3.885 123.758 119.914 -0.068 0.000 2.334 198 V HA 0.459 4.580 4.120 0.003 0.000 0.281 198 V C 0.035 176.099 176.094 -0.050 0.000 1.016 198 V CA -0.404 61.908 62.300 0.020 0.000 0.832 198 V CB 1.089 32.955 31.823 0.071 0.000 0.999 198 V HN 0.828 nan 8.190 nan 0.000 0.439 199 S N 4.291 119.957 115.700 -0.057 0.000 2.474 199 S HA 0.835 5.306 4.470 0.003 0.000 0.320 199 S C 0.052 174.577 174.600 -0.124 0.000 1.067 199 S CA 0.446 58.588 58.200 -0.097 0.000 1.127 199 S CB 0.679 63.815 63.200 -0.107 0.000 0.971 199 S HN 1.058 nan 8.310 nan 0.000 0.472 200 A N 4.641 127.361 122.820 -0.166 0.000 4.367 200 A HA 0.750 5.072 4.320 0.003 0.000 0.174 200 A C -0.955 176.349 177.584 -0.468 0.000 0.690 200 A CA -0.619 51.253 52.037 -0.274 0.000 0.856 200 A CB 0.684 19.663 19.000 -0.036 0.000 1.848 200 A HN 0.808 nan 8.150 nan 0.000 0.887 201 H N -1.718 117.368 119.070 0.026 0.000 2.907 201 H HA 0.437 4.994 4.556 0.002 0.000 0.361 201 H C 1.333 176.651 175.328 -0.016 0.000 1.194 201 H CA -0.257 55.790 56.048 -0.002 0.000 1.152 201 H CB 1.345 31.167 29.762 0.100 0.000 1.867 201 H HN 0.820 nan 8.280 nan 0.000 0.561 202 G N 0.567 109.428 108.800 0.102 0.000 2.553 202 G HA2 -0.328 3.634 3.960 0.003 0.000 0.218 202 G HA3 -0.328 3.634 3.960 0.003 0.000 0.218 202 G C 1.196 176.157 174.900 0.101 0.000 1.195 202 G CA 0.902 46.050 45.100 0.080 0.000 0.779 202 G HN 0.550 nan 8.290 nan 0.000 0.577 203 N N 0.572 119.348 118.700 0.126 0.000 2.216 203 N HA -0.071 4.670 4.740 0.003 0.000 0.183 203 N C 2.636 178.187 175.510 0.068 0.000 1.017 203 N CA 1.351 54.452 53.050 0.085 0.000 0.861 203 N CB -0.181 38.345 38.487 0.065 0.000 0.986 203 N HN 0.351 nan 8.380 nan 0.000 0.428 204 S N 1.576 117.336 115.700 0.100 0.000 2.368 204 S HA -0.000 4.471 4.470 0.003 0.000 0.225 204 S C 2.190 176.826 174.600 0.060 0.000 1.030 204 S CA 0.661 58.909 58.200 0.080 0.000 0.999 204 S CB -0.363 62.903 63.200 0.110 0.000 0.844 204 S HN 0.241 nan 8.310 nan 0.000 0.459 205 L N 0.689 121.948 121.223 0.061 0.000 2.109 205 L HA 0.011 4.352 4.340 0.003 0.000 0.207 205 L C 2.862 179.759 176.870 0.045 0.000 1.086 205 L CA 1.081 55.944 54.840 0.040 0.000 0.760 205 L CB -0.381 41.696 42.059 0.030 0.000 0.910 205 L HN 0.236 nan 8.230 nan 0.000 0.437 206 R N -0.089 120.448 120.500 0.062 0.000 2.092 206 R HA -0.098 4.243 4.340 0.003 0.000 0.231 206 R C 2.469 178.825 176.300 0.094 0.000 1.119 206 R CA 1.214 57.362 56.100 0.080 0.000 0.970 206 R CB -0.372 29.979 30.300 0.085 0.000 0.864 206 R HN 0.328 nan 8.270 nan 0.000 0.440 207 A N 1.127 123.981 122.820 0.057 0.000 1.883 207 A HA -0.175 4.146 4.320 0.003 0.000 0.217 207 A C 2.120 179.753 177.584 0.082 0.000 1.186 207 A CA 1.280 53.349 52.037 0.053 0.000 0.624 207 A CB -0.624 18.382 19.000 0.011 0.000 0.822 207 A HN 0.209 nan 8.150 nan 0.000 0.444 208 L N -0.660 120.578 121.223 0.026 0.000 2.042 208 L HA -0.205 4.137 4.340 0.003 0.000 0.210 208 L C 2.623 179.453 176.870 -0.066 0.000 1.076 208 L CA 1.171 55.978 54.840 -0.055 0.000 0.749 208 L CB -0.526 41.494 42.059 -0.065 0.000 0.893 208 L HN 0.405 nan 8.230 nan 0.000 0.432 209 L N -1.573 119.650 121.223 0.000 0.000 2.017 209 L HA -0.283 4.058 4.340 0.003 0.000 0.208 209 L C 2.635 179.527 176.870 0.037 0.000 1.073 209 L CA 1.506 56.347 54.840 0.003 0.000 0.745 209 L CB -0.785 41.296 42.059 0.037 0.000 0.894 209 L HN 0.229 nan 8.230 nan 0.000 0.432 210 Y N 0.839 121.132 120.300 -0.012 0.000 2.151 210 Y HA -0.287 4.265 4.550 0.003 0.000 0.284 210 Y C 2.331 178.221 175.900 -0.017 0.000 1.166 210 Y CA 1.697 59.807 58.100 0.017 0.000 1.163 210 Y CB -0.149 38.360 38.460 0.081 0.000 0.974 210 Y HN 0.003 nan 8.280 nan 0.000 0.511 211 L N -0.605 120.665 121.223 0.078 0.000 2.044 211 L HA -0.199 4.143 4.340 0.003 0.000 0.205 211 L C 2.395 179.160 176.870 -0.174 0.000 1.075 211 L CA 1.143 55.950 54.840 -0.055 0.000 0.747 211 L CB -0.567 41.470 42.059 -0.037 0.000 0.903 211 L HN 0.248 nan 8.230 nan 0.000 0.435 212 L N -0.721 120.373 121.223 -0.214 0.000 2.217 212 L HA -0.111 4.231 4.340 0.003 0.000 0.211 212 L C 2.130 178.920 176.870 -0.133 0.000 1.107 212 L CA 0.982 55.688 54.840 -0.223 0.000 0.783 212 L CB -0.275 41.618 42.059 -0.277 0.000 0.919 212 L HN 0.329 nan 8.230 nan 0.000 0.442 213 E N -0.191 119.935 120.200 -0.124 0.000 2.415 213 E HA 0.099 4.450 4.350 0.003 0.000 0.197 213 E C 0.846 177.366 176.600 -0.133 0.000 1.007 213 E CA 0.445 56.785 56.400 -0.100 0.000 0.890 213 E CB 0.450 30.107 29.700 -0.072 0.000 0.891 213 E HN 0.424 nan 8.360 nan 0.000 0.496 214 G N 2.540 111.217 108.800 -0.204 0.000 2.368 214 G HA2 -0.281 3.681 3.960 0.003 0.000 0.290 214 G HA3 -0.281 3.681 3.960 0.003 0.000 0.290 214 G C -0.027 174.692 174.900 -0.302 0.000 1.098 214 G CA 0.176 45.124 45.100 -0.254 0.000 1.073 214 G HN 0.045 nan 8.290 nan 0.000 0.511 215 M N 0.525 119.839 119.600 -0.477 0.000 2.368 215 M HA 0.502 4.984 4.480 0.003 0.000 0.311 215 M C 1.399 177.468 176.300 -0.384 0.000 1.168 215 M CA -0.109 54.982 55.300 -0.347 0.000 1.044 215 M CB 1.106 33.608 32.600 -0.163 0.000 1.506 215 M HN 0.531 nan 8.290 nan 0.000 0.475 216 T N -2.135 112.351 114.554 -0.114 0.000 2.874 216 T HA 0.319 4.671 4.350 0.003 0.000 0.281 216 T C -2.254 172.503 174.700 0.095 0.000 0.994 216 T CA -1.676 60.404 62.100 -0.033 0.000 1.015 216 T CB 0.739 69.576 68.868 -0.053 0.000 1.028 216 T HN 0.348 nan 8.240 nan 0.000 0.523 217 P HA -0.109 nan 4.420 nan 0.000 0.216 217 P C 1.324 178.501 177.300 -0.204 0.000 1.150 217 P CA 1.265 64.002 63.100 -0.605 0.000 0.837 217 P CB -0.055 30.889 31.700 -1.259 0.000 0.786 218 E N -0.420 119.714 120.200 -0.109 0.000 2.274 218 E HA -0.183 4.169 4.350 0.003 0.000 0.194 218 E C 2.096 178.719 176.600 0.037 0.000 0.996 218 E CA 0.714 57.105 56.400 -0.016 0.000 0.840 218 E CB -0.821 28.866 29.700 -0.021 0.000 0.772 218 E HN 0.239 nan 8.360 nan 0.000 0.491 219 Q N -0.079 119.749 119.800 0.047 0.000 2.123 219 Q HA -0.060 4.281 4.340 0.003 0.000 0.199 219 Q C 1.940 178.008 176.000 0.113 0.000 0.966 219 Q CA 0.959 56.801 55.803 0.065 0.000 0.845 219 Q CB 0.043 28.805 28.738 0.040 0.000 0.907 219 Q HN 0.362 nan 8.270 nan 0.000 0.439 220 I N 0.191 120.874 120.570 0.189 0.000 2.761 220 I HA -0.147 4.025 4.170 0.003 0.000 0.261 220 I C 1.453 177.676 176.117 0.177 0.000 1.198 220 I CA 0.910 62.345 61.300 0.226 0.000 1.482 220 I CB 0.093 38.314 38.000 0.369 0.000 1.100 220 I HN 0.192 nan 8.210 nan 0.000 0.445 221 L N 0.565 121.887 121.223 0.166 0.000 2.362 221 L HA -0.069 4.272 4.340 0.003 0.000 0.219 221 L C 2.377 179.309 176.870 0.104 0.000 1.134 221 L CA 1.191 56.115 54.840 0.139 0.000 0.807 221 L CB -1.079 41.061 42.059 0.135 0.000 0.927 221 L HN 0.400 nan 8.230 nan 0.000 0.447 222 E N 0.026 120.282 120.200 0.093 0.000 2.479 222 E HA 0.207 4.558 4.350 0.003 0.000 0.193 222 E C 0.613 177.259 176.600 0.077 0.000 1.049 222 E CA 0.163 56.608 56.400 0.074 0.000 0.870 222 E CB 0.009 29.745 29.700 0.061 0.000 0.944 222 E HN 0.196 nan 8.360 nan 0.000 0.492 223 V N 1.367 121.336 119.914 0.092 0.000 2.383 223 V HA 0.584 4.706 4.120 0.003 0.000 0.275 223 V C 0.254 176.402 176.094 0.090 0.000 1.036 223 V CA -0.079 62.278 62.300 0.095 0.000 0.889 223 V CB 0.640 32.527 31.823 0.107 0.000 0.985 223 V HN 0.584 nan 8.190 nan 0.000 0.459 224 N N 5.056 123.804 118.700 0.081 0.000 2.407 224 N HA 0.728 5.470 4.740 0.003 0.000 0.277 224 N C -0.697 174.854 175.510 0.069 0.000 0.995 224 N CA -0.580 52.508 53.050 0.064 0.000 0.903 224 N CB 1.275 39.785 38.487 0.038 0.000 1.218 224 N HN 0.673 nan 8.380 nan 0.000 0.487 225 I N 2.913 123.526 120.570 0.072 0.000 2.304 225 I HA 0.347 4.518 4.170 0.003 0.000 0.291 225 I C -1.842 174.278 176.117 0.006 0.000 1.018 225 I CA -1.788 59.565 61.300 0.089 0.000 1.260 225 I CB 1.696 39.765 38.000 0.115 0.000 1.390 225 I HN 0.459 nan 8.210 nan 0.000 0.475 226 P HA 0.082 nan 4.420 nan 0.000 0.271 226 P C -0.234 177.027 177.300 -0.066 0.000 1.218 226 P CA -0.251 62.780 63.100 -0.115 0.000 0.780 226 P CB 0.439 31.989 31.700 -0.251 0.000 0.901 227 T N -2.131 112.386 114.554 -0.060 0.000 2.907 227 T HA 0.418 4.770 4.350 0.003 0.000 0.298 227 T C 0.793 175.472 174.700 -0.035 0.000 1.017 227 T CA 0.005 62.070 62.100 -0.057 0.000 1.118 227 T CB 0.074 68.914 68.868 -0.046 0.000 0.948 227 T HN 0.668 nan 8.240 nan 0.000 0.531 228 A N 1.033 123.834 122.820 -0.031 0.000 2.704 228 A HA -0.141 4.181 4.320 0.003 0.000 0.299 228 A C 0.645 178.232 177.584 0.006 0.000 1.507 228 A CA 0.368 52.400 52.037 -0.007 0.000 0.776 228 A CB -2.207 16.797 19.000 0.005 0.000 1.027 228 A HN 1.544 nan 8.150 nan 0.000 0.475 229 C N 0.676 119.991 119.300 0.024 0.000 2.356 229 C HA 0.644 5.105 4.460 0.003 0.000 0.324 229 C C -2.652 172.434 174.990 0.160 0.000 1.167 229 C CA -2.157 56.902 59.018 0.069 0.000 1.420 229 C CB 0.555 28.299 27.740 0.006 0.000 2.036 229 C HN 0.514 nan 8.230 nan 0.000 0.435 230 P HA 0.199 nan 4.420 nan 0.000 0.267 230 P C -0.825 176.500 177.300 0.043 0.000 1.209 230 P CA -0.056 63.062 63.100 0.031 0.000 0.763 230 P CB 0.467 32.125 31.700 -0.070 0.000 0.816 231 L N 5.965 127.135 121.223 -0.087 0.000 2.287 231 L HA 0.383 4.725 4.340 0.003 0.000 0.287 231 L C -0.965 175.727 176.870 -0.297 0.000 1.022 231 L CA -0.469 54.147 54.840 -0.372 0.000 0.814 231 L CB 1.423 43.189 42.059 -0.489 0.000 1.217 231 L HN 0.040 nan 8.230 nan 0.000 0.420 232 V N 6.757 126.415 119.914 -0.426 0.000 2.383 232 V HA 0.398 4.519 4.120 0.003 0.000 0.275 232 V C 0.060 175.859 176.094 -0.492 0.000 1.036 232 V CA -0.469 61.581 62.300 -0.417 0.000 0.889 232 V CB 1.296 32.801 31.823 -0.530 0.000 0.985 232 V HN 0.598 nan 8.190 nan 0.000 0.459 233 L N 5.024 126.109 121.223 -0.230 0.000 2.287 233 L HA 0.562 4.904 4.340 0.003 0.000 0.287 233 L C 0.175 177.015 176.870 -0.049 0.000 1.022 233 L CA -0.416 54.334 54.840 -0.149 0.000 0.814 233 L CB 1.405 43.414 42.059 -0.084 0.000 1.217 233 L HN 0.573 nan 8.230 nan 0.000 0.420 234 E N 4.136 124.325 120.200 -0.019 0.000 2.227 234 E HA 0.558 4.909 4.350 0.003 0.000 0.282 234 E C -0.969 175.679 176.600 0.080 0.000 1.015 234 E CA -0.425 56.014 56.400 0.065 0.000 0.823 234 E CB 1.772 31.533 29.700 0.102 0.000 1.081 234 E HN 0.421 nan 8.360 nan 0.000 0.396 235 L N 2.161 123.463 121.223 0.132 0.000 2.319 235 L HA 0.391 4.732 4.340 0.003 0.000 0.267 235 L C 0.461 177.441 176.870 0.182 0.000 1.011 235 L CA -1.053 53.885 54.840 0.164 0.000 0.818 235 L CB 1.496 43.686 42.059 0.218 0.000 1.316 235 L HN 0.442 nan 8.230 nan 0.000 0.432 236 D N 0.317 120.827 120.400 0.182 0.000 2.372 236 D HA -0.045 4.596 4.640 0.003 0.000 0.243 236 D C 0.188 176.620 176.300 0.219 0.000 1.297 236 D CA -0.064 54.046 54.000 0.183 0.000 0.958 236 D CB 0.933 41.874 40.800 0.235 0.000 1.114 236 D HN 0.546 nan 8.370 nan 0.000 0.496 237 D N -0.382 120.081 120.400 0.106 0.000 2.178 237 D HA -0.153 4.489 4.640 0.003 0.000 0.201 237 D C 1.422 177.702 176.300 -0.034 0.000 0.980 237 D CA 1.148 55.152 54.000 0.008 0.000 0.842 237 D CB -0.092 40.584 40.800 -0.207 0.000 0.948 237 D HN 0.430 nan 8.370 nan 0.000 0.472 238 Y N -0.047 120.327 120.300 0.123 0.000 2.490 238 Y HA 0.241 4.793 4.550 0.003 0.000 0.281 238 Y C 0.905 176.871 175.900 0.110 0.000 1.174 238 Y CA -0.040 58.117 58.100 0.095 0.000 1.295 238 Y CB -0.054 38.442 38.460 0.060 0.000 1.062 238 Y HN -0.176 nan 8.280 nan 0.000 0.522 239 L N -0.317 121.060 121.223 0.257 0.000 3.598 239 L HA -0.314 4.027 4.340 0.003 0.000 0.422 239 L C -0.489 176.477 176.870 0.160 0.000 1.262 239 L CA 0.322 55.297 54.840 0.225 0.000 0.889 239 L CB -2.159 40.053 42.059 0.255 0.000 1.857 239 L HN -0.073 nan 8.230 nan 0.000 0.858 240 K N -0.220 120.266 120.400 0.144 0.000 2.207 240 K HA 0.648 4.969 4.320 0.003 0.000 0.255 240 K C 0.158 176.789 176.600 0.053 0.000 0.941 240 K CA -0.676 55.649 56.287 0.063 0.000 0.825 240 K CB 2.795 35.328 32.500 0.055 0.000 1.119 240 K HN 0.077 nan 8.250 nan 0.000 0.430 241 V N 3.363 123.281 119.914 0.006 0.000 2.493 241 V HA -0.032 4.089 4.120 0.003 0.000 0.292 241 V C 1.917 178.024 176.094 0.022 0.000 1.016 241 V CA 1.222 63.526 62.300 0.006 0.000 1.097 241 V CB 0.341 32.147 31.823 -0.028 0.000 0.947 241 V HN 1.167 nan 8.190 nan 0.000 0.479 242 T N 2.162 116.741 114.554 0.041 0.000 2.983 242 T HA 0.141 4.493 4.350 0.003 0.000 0.250 242 T C 0.472 175.200 174.700 0.047 0.000 1.037 242 T CA 0.339 62.466 62.100 0.046 0.000 1.142 242 T CB 0.186 69.088 68.868 0.057 0.000 0.876 242 T HN 0.708 nan 8.240 nan 0.000 0.455 243 K N 0.712 121.145 120.400 0.055 0.000 2.556 243 K HA 0.604 4.926 4.320 0.003 0.000 0.274 243 K C -2.001 174.620 176.600 0.035 0.000 0.966 243 K CA -1.188 55.143 56.287 0.075 0.000 0.865 243 K CB 1.955 34.535 32.500 0.134 0.000 1.444 243 K HN 0.325 nan 8.250 nan 0.000 0.433 244 K N 0.471 120.893 120.400 0.036 0.000 2.498 244 K HA 0.542 4.864 4.320 0.003 0.000 0.254 244 K C -1.627 174.968 176.600 -0.009 0.000 0.933 244 K CA -0.939 55.278 56.287 -0.117 0.000 0.806 244 K CB 1.524 33.931 32.500 -0.155 0.000 1.301 244 K HN 0.705 nan 8.250 nan 0.000 0.432 245 Y N -1.449 118.782 120.300 -0.114 0.000 2.581 245 Y HA 0.488 5.040 4.550 0.003 0.000 0.337 245 Y C -1.649 174.152 175.900 -0.165 0.000 1.108 245 Y CA -1.529 56.526 58.100 -0.074 0.000 1.033 245 Y CB 0.758 39.231 38.460 0.023 0.000 1.318 245 Y HN 0.509 nan 8.280 nan 0.000 0.459 246 Y N 1.702 122.124 120.300 0.203 0.000 2.376 246 Y HA 0.510 5.062 4.550 0.002 0.000 0.325 246 Y C 0.159 176.162 175.900 0.171 0.000 1.199 246 Y CA -0.996 57.176 58.100 0.119 0.000 1.206 246 Y CB 1.440 39.940 38.460 0.067 0.000 1.229 246 Y HN 0.554 nan 8.280 nan 0.000 0.480 247 L N 4.811 126.192 121.223 0.263 0.000 2.387 247 L HA 0.494 4.836 4.340 0.003 0.000 0.267 247 L C 0.161 177.113 176.870 0.137 0.000 1.197 247 L CA 0.112 55.057 54.840 0.174 0.000 1.070 247 L CB -1.193 40.903 42.059 0.062 0.000 1.349 247 L HN 0.617 nan 8.230 nan 0.000 0.422 248 I N 0.000 120.653 120.570 0.138 0.000 2.984 248 I HA 0.000 4.172 4.170 0.003 0.000 0.288 248 I CA 0.000 61.352 61.300 0.086 0.000 1.566 248 I CB 0.000 38.038 38.000 0.063 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494