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 1fvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 E N 0.456 120.631 120.200 -0.041 0.000 2.512 2 E HA 0.001 4.348 4.350 -0.005 0.000 0.195 2 E C -0.219 176.340 176.600 -0.068 0.000 1.083 2 E CA 0.722 57.101 56.400 -0.036 0.000 0.873 2 E CB -0.471 29.204 29.700 -0.041 0.000 0.897 2 E HN 0.633 nan 8.360 nan 0.000 0.514 3 N N 0.138 118.777 118.700 -0.102 0.000 2.398 3 N HA 0.076 4.813 4.740 -0.005 0.000 0.188 3 N C -0.666 174.463 175.510 -0.635 0.000 1.122 3 N CA 0.331 53.158 53.050 -0.370 0.000 0.866 3 N CB 0.141 38.324 38.487 -0.507 0.000 0.970 3 N HN 0.104 nan 8.380 nan 0.000 0.462 4 F N 0.357 120.245 119.950 -0.104 0.000 2.577 4 F HA 0.329 4.853 4.527 -0.005 0.000 0.318 4 F C 0.080 175.829 175.800 -0.086 0.000 1.065 4 F CA -1.188 56.759 58.000 -0.088 0.000 0.929 4 F CB 1.341 40.283 39.000 -0.096 0.000 1.237 4 F HN -0.176 nan 8.300 nan 0.000 0.468 5 Q N 1.254 121.124 119.800 0.116 0.000 2.401 5 Q HA 0.398 4.735 4.340 -0.005 0.000 0.260 5 Q C -1.315 174.712 176.000 0.045 0.000 1.034 5 Q CA -0.965 54.864 55.803 0.043 0.000 0.737 5 Q CB 1.388 30.133 28.738 0.012 0.000 1.227 5 Q HN 0.519 nan 8.270 nan 0.000 0.488 6 K N 2.623 123.025 120.400 0.003 0.000 2.253 6 K HA -0.029 4.288 4.320 -0.005 0.000 0.273 6 K C 0.734 177.376 176.600 0.069 0.000 1.118 6 K CA -0.104 56.185 56.287 0.004 0.000 1.100 6 K CB 0.484 32.877 32.500 -0.179 0.000 0.932 6 K HN 0.510 nan 8.250 nan 0.000 0.433 7 V N 2.553 122.513 119.914 0.076 0.000 2.223 7 V HA -0.232 3.884 4.120 -0.005 0.000 0.244 7 V C 0.728 176.878 176.094 0.093 0.000 1.045 7 V CA 1.611 63.944 62.300 0.055 0.000 1.000 7 V CB -0.258 31.567 31.823 0.004 0.000 0.635 7 V HN 0.762 nan 8.190 nan 0.000 0.445 8 E N -1.612 118.669 120.200 0.135 0.000 2.392 8 E HA 0.333 4.680 4.350 -0.005 0.000 0.279 8 E C -1.049 175.637 176.600 0.143 0.000 0.964 8 E CA -0.826 55.656 56.400 0.135 0.000 0.777 8 E CB 2.153 31.895 29.700 0.070 0.000 1.249 8 E HN 0.143 nan 8.360 nan 0.000 0.449 9 K N 2.908 123.314 120.400 0.011 0.000 2.310 9 K HA 0.154 4.471 4.320 -0.005 0.000 0.290 9 K C 0.567 177.051 176.600 -0.193 0.000 1.077 9 K CA -0.193 55.880 56.287 -0.356 0.000 0.922 9 K CB 0.333 32.618 32.500 -0.360 0.000 1.057 9 K HN 0.428 nan 8.250 nan 0.000 0.479 10 I N 2.566 123.036 120.570 -0.167 0.000 2.406 10 I HA 0.067 4.234 4.170 -0.005 0.000 0.249 10 I C 1.221 177.289 176.117 -0.083 0.000 1.122 10 I CA 0.907 62.177 61.300 -0.050 0.000 1.431 10 I CB -0.760 37.266 38.000 0.043 0.000 1.087 10 I HN 0.809 nan 8.210 nan 0.000 0.424 11 G N 0.384 109.099 108.800 -0.142 0.000 2.506 11 G HA2 0.375 4.332 3.960 -0.005 0.000 0.292 11 G HA3 0.375 4.332 3.960 -0.005 0.000 0.292 11 G C -1.319 173.500 174.900 -0.136 0.000 1.425 11 G CA -0.596 44.434 45.100 -0.117 0.000 0.788 11 G HN 0.120 nan 8.290 nan 0.000 0.490 12 E N 0.587 120.725 120.200 -0.104 0.000 2.546 12 E HA 0.436 4.783 4.350 -0.005 0.000 0.227 12 E C 0.957 177.510 176.600 -0.078 0.000 1.009 12 E CA -0.557 55.788 56.400 -0.092 0.000 0.813 12 E CB 1.409 31.059 29.700 -0.084 0.000 1.269 12 E HN 0.693 nan 8.360 nan 0.000 0.432 13 G N 1.022 109.784 108.800 -0.063 0.000 2.443 13 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.286 13 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.286 13 G C 0.888 175.728 174.900 -0.100 0.000 1.393 13 G CA 0.065 45.132 45.100 -0.056 0.000 1.080 13 G HN 0.316 nan 8.290 nan 0.000 0.566 14 T N -0.851 113.616 114.554 -0.144 0.000 2.937 14 T HA 0.012 4.359 4.350 -0.005 0.000 0.260 14 T C 1.291 175.674 174.700 -0.527 0.000 1.051 14 T CA 1.200 63.072 62.100 -0.380 0.000 1.141 14 T CB -0.143 68.372 68.868 -0.588 0.000 0.879 14 T HN 0.414 nan 8.240 nan 0.000 0.459 15 Y N 1.226 121.495 120.300 -0.051 0.000 2.658 15 Y HA 0.557 5.104 4.550 -0.005 0.000 0.276 15 Y C 1.191 177.004 175.900 -0.144 0.000 1.167 15 Y CA -0.497 57.528 58.100 -0.125 0.000 1.230 15 Y CB 0.432 38.805 38.460 -0.146 0.000 1.144 15 Y HN 0.322 nan 8.280 nan 0.000 0.529 16 G N -0.904 107.890 108.800 -0.009 0.000 2.369 16 G HA2 0.150 4.107 3.960 -0.005 0.000 0.307 16 G HA3 0.150 4.107 3.960 -0.005 0.000 0.307 16 G C -1.733 173.167 174.900 -0.000 0.000 1.327 16 G CA -1.157 43.935 45.100 -0.015 0.000 0.963 16 G HN -0.111 nan 8.290 nan 0.000 0.590 17 V N -0.323 119.604 119.914 0.023 0.000 2.686 17 V HA 0.583 4.700 4.120 -0.005 0.000 0.295 17 V C 0.610 176.724 176.094 0.033 0.000 1.057 17 V CA -0.570 61.721 62.300 -0.015 0.000 1.012 17 V CB 1.476 33.287 31.823 -0.019 0.000 1.006 17 V HN 0.778 nan 8.190 nan 0.000 0.477 18 V N 4.335 124.202 119.914 -0.079 0.000 2.459 18 V HA 0.501 4.618 4.120 -0.005 0.000 0.295 18 V C -0.974 175.060 176.094 -0.101 0.000 1.029 18 V CA -0.624 61.683 62.300 0.013 0.000 0.874 18 V CB 1.317 33.142 31.823 0.003 0.000 0.985 18 V HN 0.725 nan 8.190 nan 0.000 0.438 19 Y N 2.219 122.561 120.300 0.072 0.000 2.499 19 Y HA 0.489 5.036 4.550 -0.005 0.000 0.347 19 Y C 0.202 176.143 175.900 0.068 0.000 0.987 19 Y CA -0.941 57.196 58.100 0.062 0.000 1.044 19 Y CB 1.927 40.414 38.460 0.046 0.000 1.245 19 Y HN 0.489 nan 8.280 nan 0.000 0.461 20 K N 2.116 122.636 120.400 0.200 0.000 2.258 20 K HA 0.790 5.107 4.320 -0.005 0.000 0.284 20 K C -1.147 175.480 176.600 0.046 0.000 1.051 20 K CA -0.193 56.117 56.287 0.038 0.000 0.923 20 K CB 0.422 32.857 32.500 -0.109 0.000 1.046 20 K HN 0.797 nan 8.250 nan 0.000 0.474 21 A N 4.240 127.072 122.820 0.021 0.000 2.498 21 A HA 0.511 4.828 4.320 -0.005 0.000 0.298 21 A C -1.365 176.276 177.584 0.096 0.000 1.075 21 A CA -0.921 51.164 52.037 0.080 0.000 0.714 21 A CB 1.460 20.529 19.000 0.115 0.000 1.299 21 A HN 0.836 nan 8.150 nan 0.000 0.407 22 R N 1.736 122.303 120.500 0.112 0.000 2.343 22 R HA 0.249 4.586 4.340 -0.005 0.000 0.320 22 R C -0.928 175.414 176.300 0.070 0.000 0.956 22 R CA -0.614 55.527 56.100 0.068 0.000 0.836 22 R CB 0.734 31.037 30.300 0.006 0.000 1.151 22 R HN 0.782 nan 8.270 nan 0.000 0.450 23 N N 4.474 123.190 118.700 0.027 0.000 2.406 23 N HA -0.027 4.710 4.740 -0.005 0.000 0.265 23 N C 0.464 175.834 175.510 -0.233 0.000 1.203 23 N CA 0.161 53.064 53.050 -0.245 0.000 0.945 23 N CB 0.899 39.303 38.487 -0.137 0.000 1.165 23 N HN 0.569 nan 8.380 nan 0.000 0.485 24 K N 3.528 123.747 120.400 -0.302 0.000 2.030 24 K HA -0.248 4.069 4.320 -0.005 0.000 0.222 24 K C 1.963 178.472 176.600 -0.152 0.000 1.056 24 K CA 2.037 58.209 56.287 -0.193 0.000 0.957 24 K CB -1.465 30.912 32.500 -0.205 0.000 0.727 24 K HN 0.489 nan 8.250 nan 0.000 0.452 25 L N 1.184 122.299 121.223 -0.180 0.000 1.910 25 L HA -0.230 4.107 4.340 -0.005 0.000 0.221 25 L C 2.924 179.741 176.870 -0.088 0.000 1.084 25 L CA 3.826 58.593 54.840 -0.122 0.000 0.779 25 L CB -2.541 39.442 42.059 -0.127 0.000 0.888 25 L HN 0.593 nan 8.230 nan 0.000 0.432 26 T N -3.240 111.263 114.554 -0.085 0.000 2.759 26 T HA 0.124 4.470 4.350 -0.005 0.000 0.269 26 T C 1.943 176.622 174.700 -0.035 0.000 1.042 26 T CA 2.314 64.386 62.100 -0.046 0.000 1.140 26 T CB -0.945 67.907 68.868 -0.027 0.000 0.864 26 T HN 2.572 nan 8.240 nan 0.000 0.455 27 G N 1.809 110.580 108.800 -0.048 0.000 2.179 27 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 27 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 27 G C -0.105 174.790 174.900 -0.008 0.000 0.977 27 G CA 0.340 45.421 45.100 -0.031 0.000 0.641 27 G HN 1.114 nan 8.290 nan 0.000 0.533 28 E N 0.244 120.449 120.200 0.008 0.000 2.390 28 E HA 0.532 4.879 4.350 -0.005 0.000 0.261 28 E C 0.034 176.657 176.600 0.039 0.000 1.076 28 E CA -0.745 55.674 56.400 0.032 0.000 0.905 28 E CB 1.713 31.445 29.700 0.052 0.000 0.984 28 E HN 0.160 nan 8.360 nan 0.000 0.427 29 V N 3.034 122.960 119.914 0.020 0.000 2.546 29 V HA 0.334 4.451 4.120 -0.005 0.000 0.284 29 V C 0.356 176.465 176.094 0.025 0.000 1.050 29 V CA -0.304 61.969 62.300 -0.045 0.000 0.981 29 V CB 0.920 32.631 31.823 -0.187 0.000 0.990 29 V HN 0.653 nan 8.190 nan 0.000 0.474 30 V N 2.050 121.990 119.914 0.043 0.000 3.182 30 V HA 1.010 5.127 4.120 -0.005 0.000 0.308 30 V C -0.331 175.874 176.094 0.184 0.000 1.240 30 V CA -1.011 61.385 62.300 0.161 0.000 1.063 30 V CB 2.039 33.969 31.823 0.179 0.000 1.076 30 V HN 1.031 nan 8.190 nan 0.000 0.446 31 A N 2.002 124.993 122.820 0.284 0.000 2.258 31 A HA 0.799 5.116 4.320 -0.005 0.000 0.316 31 A C -0.885 176.844 177.584 0.242 0.000 1.279 31 A CA -0.440 51.780 52.037 0.306 0.000 0.876 31 A CB 0.691 19.888 19.000 0.330 0.000 1.170 31 A HN 1.241 nan 8.150 nan 0.000 0.520 32 L N 2.502 123.831 121.223 0.177 0.000 2.257 32 L HA 0.425 4.762 4.340 -0.005 0.000 0.290 32 L C 0.182 177.190 176.870 0.230 0.000 1.044 32 L CA 0.076 54.982 54.840 0.110 0.000 0.810 32 L CB 0.957 42.999 42.059 -0.028 0.000 1.193 32 L HN 0.637 nan 8.230 nan 0.000 0.425 33 K N 4.973 125.520 120.400 0.245 0.000 2.334 33 K HA 0.333 4.650 4.320 -0.005 0.000 0.265 33 K C -0.734 175.953 176.600 0.146 0.000 1.039 33 K CA -0.515 55.913 56.287 0.236 0.000 0.920 33 K CB 0.528 33.229 32.500 0.336 0.000 1.160 33 K HN 0.503 nan 8.250 nan 0.000 0.451 34 K N 5.023 125.491 120.400 0.112 0.000 2.273 34 K HA 0.268 4.585 4.320 -0.005 0.000 0.287 34 K C -0.338 176.181 176.600 -0.134 0.000 1.089 34 K CA -0.139 56.092 56.287 -0.094 0.000 0.909 34 K CB 0.766 33.263 32.500 -0.005 0.000 1.123 34 K HN 0.440 nan 8.250 nan 0.000 0.473 35 I N 3.064 123.492 120.570 -0.236 0.000 2.331 35 I HA 0.262 4.429 4.170 -0.005 0.000 0.292 35 I C 0.952 176.910 176.117 -0.265 0.000 0.998 35 I CA -0.290 60.865 61.300 -0.240 0.000 1.267 35 I CB 1.167 38.965 38.000 -0.337 0.000 1.386 35 I HN 0.647 nan 8.210 nan 0.000 0.476 45 P HA 0.122 nan 4.420 nan 0.000 0.266 45 P C 1.107 178.410 177.300 0.004 0.000 1.193 45 P CA 0.435 63.546 63.100 0.019 0.000 0.770 45 P CB 0.746 32.467 31.700 0.034 0.000 0.836 46 S N 0.995 116.703 115.700 0.013 0.000 2.368 46 S HA -0.142 4.325 4.470 -0.005 0.000 0.224 46 S C 1.800 176.397 174.600 -0.006 0.000 1.029 46 S CA 1.868 60.075 58.200 0.012 0.000 0.988 46 S CB -0.962 62.250 63.200 0.021 0.000 0.838 46 S HN 0.727 nan 8.310 nan 0.000 0.462 47 T N 0.360 114.908 114.554 -0.010 0.000 2.746 47 T HA 0.063 4.410 4.350 -0.005 0.000 0.267 47 T C 2.015 176.679 174.700 -0.059 0.000 1.039 47 T CA 1.376 63.460 62.100 -0.027 0.000 1.142 47 T CB -1.116 67.739 68.868 -0.023 0.000 0.866 47 T HN 0.465 nan 8.240 nan 0.000 0.444 48 A N 2.359 125.146 122.820 -0.056 0.000 1.873 48 A HA -0.039 4.278 4.320 -0.005 0.000 0.218 48 A C 2.445 179.953 177.584 -0.128 0.000 1.193 48 A CA 1.749 53.718 52.037 -0.113 0.000 0.629 48 A CB -0.908 18.113 19.000 0.035 0.000 0.826 48 A HN 0.480 nan 8.150 nan 0.000 0.447 49 I N -0.075 120.448 120.570 -0.077 0.000 2.118 49 I HA -0.278 3.889 4.170 -0.005 0.000 0.241 49 I C 2.644 178.727 176.117 -0.057 0.000 1.070 49 I CA 1.905 63.162 61.300 -0.072 0.000 1.327 49 I CB -1.420 36.552 38.000 -0.047 0.000 1.034 49 I HN 0.412 nan 8.210 nan 0.000 0.405 50 R N 0.317 120.790 120.500 -0.045 0.000 2.073 50 R HA -0.150 4.187 4.340 -0.005 0.000 0.234 50 R C 2.122 178.388 176.300 -0.056 0.000 1.134 50 R CA 0.986 57.065 56.100 -0.035 0.000 0.952 50 R CB -0.328 29.958 30.300 -0.023 0.000 0.850 50 R HN 0.386 nan 8.270 nan 0.000 0.433 51 E N 0.961 121.106 120.200 -0.092 0.000 2.058 51 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 51 E C 2.103 178.618 176.600 -0.141 0.000 0.997 51 E CA 1.071 57.398 56.400 -0.121 0.000 0.801 51 E CB -0.196 29.395 29.700 -0.181 0.000 0.746 51 E HN 0.254 nan 8.360 nan 0.000 0.450 52 I N 1.196 121.654 120.570 -0.187 0.000 2.226 52 I HA -0.199 3.968 4.170 -0.005 0.000 0.245 52 I C 2.300 178.363 176.117 -0.091 0.000 1.100 52 I CA 0.982 62.173 61.300 -0.181 0.000 1.374 52 I CB -1.266 36.628 38.000 -0.177 0.000 1.057 52 I HN -0.036 nan 8.210 nan 0.000 0.413 53 S N 1.064 116.728 115.700 -0.059 0.000 2.383 53 S HA -0.144 4.323 4.470 -0.005 0.000 0.229 53 S C 2.110 176.712 174.600 0.003 0.000 1.030 53 S CA 1.169 59.356 58.200 -0.020 0.000 1.002 53 S CB -0.353 62.843 63.200 -0.007 0.000 0.829 53 S HN 0.384 nan 8.310 nan 0.000 0.467 54 L N 1.046 122.270 121.223 0.001 0.000 2.083 54 L HA -0.094 4.243 4.340 -0.005 0.000 0.209 54 L C 2.087 179.003 176.870 0.076 0.000 1.083 54 L CA 0.953 55.814 54.840 0.035 0.000 0.752 54 L CB -0.630 41.444 42.059 0.026 0.000 0.899 54 L HN 0.308 nan 8.230 nan 0.000 0.433 55 L N -0.327 120.935 121.223 0.066 0.000 2.265 55 L HA -0.209 4.128 4.340 -0.005 0.000 0.215 55 L C 2.458 179.451 176.870 0.203 0.000 1.117 55 L CA 1.144 56.084 54.840 0.166 0.000 0.782 55 L CB -0.597 41.487 42.059 0.041 0.000 0.914 55 L HN 0.278 nan 8.230 nan 0.000 0.441 56 K N -0.098 120.364 120.400 0.103 0.000 2.209 56 K HA -0.144 4.173 4.320 -0.005 0.000 0.204 56 K C 1.849 178.518 176.600 0.115 0.000 1.048 56 K CA 0.907 57.249 56.287 0.091 0.000 0.940 56 K CB -0.021 32.504 32.500 0.040 0.000 0.729 56 K HN 0.314 nan 8.250 nan 0.000 0.451 57 E N 0.676 120.949 120.200 0.121 0.000 2.216 57 E HA -0.079 4.268 4.350 -0.005 0.000 0.192 57 E C 0.422 177.119 176.600 0.161 0.000 0.988 57 E CA 0.237 56.712 56.400 0.125 0.000 0.834 57 E CB -0.070 29.702 29.700 0.119 0.000 0.772 57 E HN 0.089 nan 8.360 nan 0.000 0.479 58 L N 4.200 125.540 121.223 0.194 0.000 2.574 58 L HA -0.014 4.323 4.340 -0.005 0.000 0.281 58 L C -0.334 176.616 176.870 0.132 0.000 1.212 58 L CA 0.036 55.000 54.840 0.208 0.000 1.082 58 L CB -0.831 41.364 42.059 0.226 0.000 1.362 58 L HN -0.028 nan 8.230 nan 0.000 0.451 59 N N 2.964 121.726 118.700 0.103 0.000 2.408 59 N HA 0.381 5.118 4.740 -0.005 0.000 0.280 59 N C -0.892 174.435 175.510 -0.306 0.000 1.002 59 N CA -0.604 52.414 53.050 -0.053 0.000 0.907 59 N CB 1.398 39.874 38.487 -0.018 0.000 1.161 59 N HN 0.568 nan 8.380 nan 0.000 0.488 60 H N 0.709 119.501 119.070 -0.463 0.000 3.094 60 H HA 0.325 4.878 4.556 -0.005 0.000 0.346 60 H C -2.287 172.825 175.328 -0.359 0.000 1.238 60 H CA -1.047 54.620 56.048 -0.634 0.000 1.209 60 H CB 2.124 31.270 29.762 -1.026 0.000 1.911 60 H HN 0.267 nan 8.280 nan 0.000 0.540 61 P HA -0.057 nan 4.420 nan 0.000 0.219 61 P C -0.225 177.022 177.300 -0.088 0.000 1.146 61 P CA 1.354 64.282 63.100 -0.286 0.000 0.808 61 P CB 0.203 31.688 31.700 -0.359 0.000 0.779 62 N N -1.381 117.398 118.700 0.132 0.000 2.238 62 N HA 0.126 4.863 4.740 -0.005 0.000 0.222 62 N C -0.501 174.978 175.510 -0.051 0.000 1.133 62 N CA -0.094 52.985 53.050 0.049 0.000 0.854 62 N CB 0.373 38.889 38.487 0.048 0.000 1.041 62 N HN 0.019 nan 8.380 nan 0.000 0.510 63 I N 1.337 121.858 120.570 -0.082 0.000 2.436 63 I HA 0.251 4.418 4.170 -0.005 0.000 0.289 63 I C 0.125 176.200 176.117 -0.071 0.000 1.010 63 I CA -0.976 60.202 61.300 -0.204 0.000 1.098 63 I CB 1.695 39.415 38.000 -0.467 0.000 1.266 63 I HN -0.241 nan 8.210 nan 0.000 0.434 64 V N 6.338 126.284 119.914 0.053 0.000 2.493 64 V HA -0.017 4.100 4.120 -0.005 0.000 0.292 64 V C 0.891 177.190 176.094 0.342 0.000 1.016 64 V CA -0.213 62.184 62.300 0.162 0.000 1.097 64 V CB 0.205 32.109 31.823 0.134 0.000 0.947 64 V HN 0.675 nan 8.190 nan 0.000 0.479 65 K N 4.550 125.103 120.400 0.254 0.000 2.412 65 K HA 0.199 4.515 4.320 -0.005 0.000 0.281 65 K C -0.492 176.331 176.600 0.372 0.000 1.027 65 K CA -0.633 55.817 56.287 0.271 0.000 0.989 65 K CB 0.534 33.120 32.500 0.143 0.000 0.935 65 K HN 0.511 nan 8.250 nan 0.000 0.475 66 L N 7.094 128.502 121.223 0.309 0.000 2.268 66 L HA 0.162 4.499 4.340 -0.005 0.000 0.289 66 L C 0.338 177.176 176.870 -0.053 0.000 1.064 66 L CA 0.240 55.057 54.840 -0.039 0.000 0.824 66 L CB 0.559 42.567 42.059 -0.085 0.000 1.202 66 L HN 0.839 nan 8.230 nan 0.000 0.433 67 L N 2.682 123.856 121.223 -0.082 0.000 2.049 67 L HA 0.172 4.509 4.340 -0.005 0.000 0.203 67 L C 0.167 177.016 176.870 -0.035 0.000 1.074 67 L CA 0.726 55.557 54.840 -0.016 0.000 0.749 67 L CB -0.135 41.944 42.059 0.033 0.000 0.907 67 L HN 0.574 nan 8.230 nan 0.000 0.439 68 D N -1.604 118.746 120.400 -0.083 0.000 2.596 68 D HA 0.408 5.045 4.640 -0.005 0.000 0.234 68 D C -1.204 175.042 176.300 -0.090 0.000 1.181 68 D CA -0.225 53.748 54.000 -0.045 0.000 0.856 68 D CB 3.601 44.419 40.800 0.031 0.000 1.498 68 D HN -0.360 nan 8.370 nan 0.000 0.446 69 V N 2.217 122.111 119.914 -0.033 0.000 2.349 69 V HA 0.378 4.495 4.120 -0.005 0.000 0.284 69 V C 0.032 176.165 176.094 0.065 0.000 1.014 69 V CA -0.574 61.718 62.300 -0.013 0.000 0.826 69 V CB 1.142 32.954 31.823 -0.018 0.000 1.009 69 V HN 0.376 nan 8.190 nan 0.000 0.431 70 I N 4.696 125.330 120.570 0.107 0.000 2.297 70 I HA 0.330 4.497 4.170 -0.005 0.000 0.291 70 I C 0.296 176.575 176.117 0.271 0.000 1.033 70 I CA -0.128 61.272 61.300 0.166 0.000 1.253 70 I CB 0.458 38.538 38.000 0.134 0.000 1.396 70 I HN 0.673 nan 8.210 nan 0.000 0.476 71 H N 6.475 125.607 119.070 0.103 0.000 2.439 71 H HA 0.324 4.877 4.556 -0.005 0.000 0.239 71 H C -0.753 174.627 175.328 0.087 0.000 1.432 71 H CA -0.568 55.537 56.048 0.095 0.000 1.373 71 H CB 0.450 30.248 29.762 0.060 0.000 1.463 71 H HN 0.662 nan 8.280 nan 0.000 0.530 72 T N 0.134 114.784 114.554 0.159 0.000 2.885 72 T HA 0.163 4.510 4.350 -0.005 0.000 0.285 72 T C 0.331 175.077 174.700 0.077 0.000 1.019 72 T CA -0.944 61.180 62.100 0.040 0.000 1.010 72 T CB 1.951 70.850 68.868 0.051 0.000 1.022 72 T HN 0.658 nan 8.240 nan 0.000 0.466 73 E N 1.636 121.843 120.200 0.012 0.000 2.360 73 E HA -0.319 4.028 4.350 -0.005 0.000 0.238 73 E C -0.109 176.530 176.600 0.064 0.000 1.186 73 E CA 0.651 57.071 56.400 0.034 0.000 0.719 73 E CB -1.652 28.084 29.700 0.059 0.000 1.236 73 E HN 0.799 nan 8.360 nan 0.000 0.386 74 N N -0.886 117.846 118.700 0.054 0.000 2.681 74 N HA -0.194 4.543 4.740 -0.005 0.000 0.250 74 N C -0.730 174.889 175.510 0.181 0.000 1.133 74 N CA 1.742 54.883 53.050 0.152 0.000 0.732 74 N CB -0.365 38.178 38.487 0.093 0.000 1.107 74 N HN 0.339 nan 8.380 nan 0.000 0.559 75 K N 0.491 121.015 120.400 0.206 0.000 2.166 75 K HA 0.556 4.873 4.320 -0.005 0.000 0.245 75 K C -0.013 176.668 176.600 0.135 0.000 0.967 75 K CA -0.800 55.553 56.287 0.109 0.000 0.863 75 K CB 1.646 34.245 32.500 0.165 0.000 1.107 75 K HN 0.053 nan 8.250 nan 0.000 0.436 76 L N 2.440 123.590 121.223 -0.121 0.000 2.377 76 L HA 0.367 4.704 4.340 -0.005 0.000 0.270 76 L C -1.773 174.962 176.870 -0.226 0.000 0.991 76 L CA -0.423 54.364 54.840 -0.089 0.000 0.851 76 L CB 0.516 42.499 42.059 -0.127 0.000 1.218 76 L HN 0.421 nan 8.230 nan 0.000 0.420 77 Y N 4.912 125.214 120.300 0.003 0.000 2.393 77 Y HA 0.651 5.198 4.550 -0.005 0.000 0.341 77 Y C -0.434 175.431 175.900 -0.058 0.000 0.988 77 Y CA -0.701 57.379 58.100 -0.033 0.000 1.078 77 Y CB 1.873 40.286 38.460 -0.077 0.000 1.203 77 Y HN 0.352 nan 8.280 nan 0.000 0.453 78 L N 4.041 125.312 121.223 0.080 0.000 2.333 78 L HA 0.641 4.978 4.340 -0.005 0.000 0.280 78 L C -1.076 175.704 176.870 -0.150 0.000 1.004 78 L CA -1.110 53.672 54.840 -0.096 0.000 0.820 78 L CB 1.656 43.681 42.059 -0.056 0.000 1.247 78 L HN 0.332 nan 8.230 nan 0.000 0.416 79 V N 3.575 123.311 119.914 -0.297 0.000 2.347 79 V HA 0.452 4.569 4.120 -0.005 0.000 0.280 79 V C -0.370 175.568 176.094 -0.260 0.000 1.021 79 V CA -0.355 61.838 62.300 -0.179 0.000 0.847 79 V CB 1.057 32.814 31.823 -0.110 0.000 0.990 79 V HN 0.398 nan 8.190 nan 0.000 0.444 80 F N 1.905 121.895 119.950 0.066 0.000 2.575 80 F HA 0.528 5.052 4.527 -0.005 0.000 0.330 80 F C 0.796 176.662 175.800 0.111 0.000 1.056 80 F CA -1.051 57.003 58.000 0.090 0.000 0.964 80 F CB 1.213 40.265 39.000 0.087 0.000 1.258 80 F HN 0.614 nan 8.300 nan 0.000 0.484 81 E N 0.631 121.026 120.200 0.325 0.000 2.408 81 E HA 0.178 4.525 4.350 -0.005 0.000 0.259 81 E C -1.441 175.303 176.600 0.239 0.000 1.110 81 E CA -0.372 56.167 56.400 0.231 0.000 0.929 81 E CB 0.954 30.753 29.700 0.165 0.000 0.971 81 E HN 0.481 nan 8.360 nan 0.000 0.438 82 F N 2.220 122.201 119.950 0.051 0.000 2.443 82 F HA 0.474 4.998 4.527 -0.005 0.000 0.335 82 F C -1.537 174.219 175.800 -0.074 0.000 1.104 82 F CA -0.971 57.016 58.000 -0.021 0.000 1.013 82 F CB 0.943 39.908 39.000 -0.058 0.000 1.136 82 F HN 0.375 nan 8.300 nan 0.000 0.470 83 L N 5.522 126.141 121.223 -1.006 0.000 2.370 83 L HA 0.352 4.689 4.340 -0.005 0.000 0.266 83 L C 0.258 176.401 176.870 -1.211 0.000 1.002 83 L CA -0.452 53.949 54.840 -0.732 0.000 0.818 83 L CB 1.932 43.777 42.059 -0.356 0.000 1.325 83 L HN 0.650 nan 8.230 nan 0.000 0.418 84 H N -0.491 118.261 119.070 -0.529 0.000 2.529 84 H HA 0.177 4.730 4.556 -0.005 0.000 0.277 84 H C -0.013 175.211 175.328 -0.174 0.000 0.999 84 H CA 0.571 56.453 56.048 -0.276 0.000 1.256 84 H CB 0.327 30.094 29.762 0.008 0.000 1.402 84 H HN 0.466 nan 8.280 nan 0.000 0.566 85 Q N 0.778 120.515 119.800 -0.104 0.000 2.391 85 Q HA 0.205 4.542 4.340 -0.005 0.000 0.279 85 Q C -1.663 174.274 176.000 -0.104 0.000 1.028 85 Q CA -1.053 54.713 55.803 -0.061 0.000 0.836 85 Q CB 1.977 30.713 28.738 -0.002 0.000 1.414 85 Q HN 0.292 nan 8.270 nan 0.000 0.397 86 D N 1.208 121.570 120.400 -0.063 0.000 2.326 86 D HA 0.168 4.805 4.640 -0.005 0.000 0.251 86 D C 0.612 176.903 176.300 -0.014 0.000 1.023 86 D CA -0.719 53.236 54.000 -0.074 0.000 0.966 86 D CB 0.931 41.690 40.800 -0.069 0.000 1.156 86 D HN 0.461 nan 8.370 nan 0.000 0.494 87 L N 0.366 121.567 121.223 -0.036 0.000 2.131 87 L HA -0.080 4.257 4.340 -0.005 0.000 0.210 87 L C 1.978 178.919 176.870 0.118 0.000 1.092 87 L CA 1.828 56.700 54.840 0.054 0.000 0.759 87 L CB -0.839 41.210 42.059 -0.016 0.000 0.903 87 L HN 0.569 nan 8.230 nan 0.000 0.435 88 K N 0.384 120.815 120.400 0.051 0.000 2.032 88 K HA -0.260 4.057 4.320 -0.005 0.000 0.209 88 K C 2.253 178.899 176.600 0.075 0.000 1.048 88 K CA 2.156 58.477 56.287 0.057 0.000 0.927 88 K CB -0.365 32.147 32.500 0.021 0.000 0.712 88 K HN 0.361 nan 8.250 nan 0.000 0.441 89 K N -1.051 119.396 120.400 0.078 0.000 2.057 89 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 89 K C 2.071 178.751 176.600 0.134 0.000 1.050 89 K CA 1.315 57.653 56.287 0.086 0.000 0.935 89 K CB -0.377 32.168 32.500 0.076 0.000 0.715 89 K HN 0.172 nan 8.250 nan 0.000 0.439 90 F N 1.709 121.672 119.950 0.021 0.000 2.126 90 F HA -0.164 4.361 4.527 -0.003 0.000 0.299 90 F C 1.925 177.761 175.800 0.059 0.000 1.096 90 F CA 1.616 59.643 58.000 0.045 0.000 1.255 90 F CB -0.188 38.851 39.000 0.066 0.000 0.997 90 F HN 0.013 nan 8.300 nan 0.000 0.479 91 M N -0.303 119.297 119.600 0.000 0.000 2.117 91 M HA -0.206 4.271 4.480 -0.005 0.000 0.262 91 M C 1.760 178.004 176.300 -0.094 0.000 1.065 91 M CA 1.722 56.968 55.300 -0.090 0.000 1.114 91 M CB -0.687 31.938 32.600 0.041 0.000 1.361 91 M HN 0.026 nan 8.290 nan 0.000 0.408 92 D N 0.878 121.261 120.400 -0.028 0.000 2.104 92 D HA -0.105 4.532 4.640 -0.005 0.000 0.194 92 D C 1.943 178.213 176.300 -0.051 0.000 0.994 92 D CA 1.679 55.669 54.000 -0.018 0.000 0.830 92 D CB -0.207 40.602 40.800 0.014 0.000 0.959 92 D HN 0.336 nan 8.370 nan 0.000 0.452 93 A N 0.001 122.778 122.820 -0.071 0.000 2.121 93 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 93 A C 2.019 179.518 177.584 -0.142 0.000 1.154 93 A CA 1.165 53.156 52.037 -0.077 0.000 0.679 93 A CB -0.010 18.969 19.000 -0.034 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 S N -0.834 114.723 115.700 -0.240 0.000 2.554 94 S HA 0.406 4.873 4.470 -0.005 0.000 0.226 94 S C 1.755 176.273 174.600 -0.137 0.000 0.980 94 S CA 0.278 58.333 58.200 -0.242 0.000 0.939 94 S CB 0.352 63.286 63.200 -0.443 0.000 0.832 94 S HN 0.713 nan 8.310 nan 0.000 0.486 95 A N 1.974 124.737 122.820 -0.095 0.000 1.948 95 A HA -0.091 4.226 4.320 -0.005 0.000 0.220 95 A C 1.886 179.443 177.584 -0.045 0.000 1.177 95 A CA 1.353 53.357 52.037 -0.056 0.000 0.636 95 A CB -0.586 18.393 19.000 -0.034 0.000 0.815 95 A HN 0.514 nan 8.150 nan 0.000 0.449 96 L N -1.044 120.154 121.223 -0.042 0.000 2.162 96 L HA -0.056 4.280 4.340 -0.005 0.000 0.205 96 L C 2.754 179.605 176.870 -0.031 0.000 1.086 96 L CA 1.687 56.509 54.840 -0.031 0.000 0.778 96 L CB -0.543 41.502 42.059 -0.022 0.000 0.928 96 L HN 0.641 nan 8.230 nan 0.000 0.446 97 T N -3.483 111.048 114.554 -0.038 0.000 3.014 97 T HA 0.350 4.697 4.350 -0.005 0.000 0.250 97 T C 0.999 175.678 174.700 -0.035 0.000 1.060 97 T CA 0.325 62.406 62.100 -0.031 0.000 1.040 97 T CB 0.424 69.277 68.868 -0.025 0.000 0.971 97 T HN 0.388 nan 8.240 nan 0.000 0.497 98 G N 1.549 110.317 108.800 -0.053 0.000 2.728 98 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.686 98 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.686 98 G C -0.516 174.355 174.900 -0.048 0.000 1.337 98 G CA -0.579 44.492 45.100 -0.048 0.000 0.861 98 G HN 0.673 nan 8.290 nan 0.000 0.597 99 I N 3.030 123.576 120.570 -0.040 0.000 2.556 99 I HA 0.160 4.327 4.170 -0.005 0.000 0.284 99 I C -1.408 174.730 176.117 0.034 0.000 1.114 99 I CA -1.447 59.853 61.300 -0.000 0.000 1.418 99 I CB 0.737 38.781 38.000 0.074 0.000 1.394 99 I HN 0.263 nan 8.210 nan 0.000 0.552 100 P HA -0.070 nan 4.420 nan 0.000 0.265 100 P C 0.558 177.875 177.300 0.029 0.000 1.193 100 P CA -0.261 62.852 63.100 0.022 0.000 0.765 100 P CB 0.601 32.308 31.700 0.013 0.000 0.823 101 L N 7.113 128.357 121.223 0.035 0.000 2.043 101 L HA -0.113 4.224 4.340 -0.005 0.000 0.212 101 L C -0.947 175.933 176.870 0.017 0.000 1.075 101 L CA 2.491 57.366 54.840 0.059 0.000 0.752 101 L CB -1.986 40.107 42.059 0.058 0.000 0.891 101 L HN 0.393 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.902 179.151 177.300 -0.086 0.000 1.150 102 P CA 1.169 64.229 63.100 -0.068 0.000 0.837 102 P CB -0.067 31.593 31.700 -0.066 0.000 0.786 103 L N -0.976 120.186 121.223 -0.102 0.000 2.072 103 L HA -0.074 4.263 4.340 -0.005 0.000 0.205 103 L C 2.173 178.900 176.870 -0.239 0.000 1.079 103 L CA 1.570 56.262 54.840 -0.247 0.000 0.752 103 L CB -1.133 40.788 42.059 -0.230 0.000 0.906 103 L HN -0.121 nan 8.230 nan 0.000 0.436 104 I N -0.451 120.109 120.570 -0.017 0.000 2.163 104 I HA -0.365 3.802 4.170 -0.005 0.000 0.243 104 I C 2.548 178.772 176.117 0.178 0.000 1.085 104 I CA 1.668 63.055 61.300 0.145 0.000 1.347 104 I CB -0.360 37.788 38.000 0.246 0.000 1.044 104 I HN 0.291 nan 8.210 nan 0.000 0.408 105 K N 0.354 120.838 120.400 0.139 0.000 2.103 105 K HA -0.228 4.089 4.320 -0.005 0.000 0.207 105 K C 2.344 179.078 176.600 0.222 0.000 1.048 105 K CA 1.840 58.233 56.287 0.177 0.000 0.930 105 K CB -0.102 32.342 32.500 -0.094 0.000 0.716 105 K HN 0.162 nan 8.250 nan 0.000 0.444 106 S N -0.641 115.096 115.700 0.063 0.000 2.355 106 S HA -0.130 4.337 4.470 -0.005 0.000 0.222 106 S C 1.861 176.591 174.600 0.216 0.000 1.031 106 S CA 0.830 59.067 58.200 0.061 0.000 0.993 106 S CB -0.342 62.818 63.200 -0.066 0.000 0.859 106 S HN 0.370 nan 8.310 nan 0.000 0.453 107 Y N 1.210 121.561 120.300 0.086 0.000 2.181 107 Y HA 0.005 4.552 4.550 -0.004 0.000 0.288 107 Y C 2.310 178.238 175.900 0.046 0.000 1.146 107 Y CA 0.477 58.609 58.100 0.053 0.000 1.164 107 Y CB -1.257 37.239 38.460 0.059 0.000 0.982 107 Y HN 0.281 nan 8.280 nan 0.000 0.515 108 L N -0.810 120.568 121.223 0.257 0.000 2.042 108 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 108 L C 2.281 179.176 176.870 0.041 0.000 1.076 108 L CA 1.537 56.462 54.840 0.141 0.000 0.749 108 L CB -1.210 40.932 42.059 0.137 0.000 0.893 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 F N -0.008 119.834 119.950 -0.180 0.000 2.102 109 F HA -0.264 4.260 4.527 -0.005 0.000 0.298 109 F C 2.484 178.114 175.800 -0.284 0.000 1.105 109 F CA 1.925 59.588 58.000 -0.561 0.000 1.239 109 F CB -0.213 38.452 39.000 -0.558 0.000 0.991 109 F HN 0.220 nan 8.300 nan 0.000 0.474 110 Q N 0.101 119.907 119.800 0.009 0.000 2.079 110 Q HA -0.169 4.168 4.340 -0.005 0.000 0.200 110 Q C 2.341 178.262 176.000 -0.133 0.000 0.974 110 Q CA 1.799 57.576 55.803 -0.043 0.000 0.840 110 Q CB -0.340 28.439 28.738 0.067 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.430 111 L N 0.362 121.519 121.223 -0.111 0.000 2.083 111 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 111 L C 2.266 179.018 176.870 -0.197 0.000 1.083 111 L CA 0.921 55.676 54.840 -0.141 0.000 0.752 111 L CB -0.369 41.629 42.059 -0.101 0.000 0.899 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 L N -0.875 120.205 121.223 -0.238 0.000 2.141 112 L HA -0.213 4.124 4.340 -0.005 0.000 0.209 112 L C 2.668 179.350 176.870 -0.313 0.000 1.094 112 L CA 1.123 55.803 54.840 -0.266 0.000 0.763 112 L CB -0.373 41.500 42.059 -0.310 0.000 0.908 112 L HN 0.351 nan 8.230 nan 0.000 0.437 113 Q N -0.476 119.101 119.800 -0.370 0.000 2.079 113 Q HA -0.124 4.213 4.340 -0.005 0.000 0.200 113 Q C 2.334 178.128 176.000 -0.343 0.000 0.974 113 Q CA 1.385 57.008 55.803 -0.299 0.000 0.840 113 Q CB -0.376 28.231 28.738 -0.218 0.000 0.898 113 Q HN 0.588 nan 8.270 nan 0.000 0.430 114 G N 1.118 109.695 108.800 -0.373 0.000 2.421 114 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.216 114 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.216 114 G C 1.417 176.079 174.900 -0.397 0.000 1.171 114 G CA 0.580 45.361 45.100 -0.532 0.000 0.775 114 G HN 0.162 nan 8.290 nan 0.000 0.543 115 L N 0.684 121.702 121.223 -0.341 0.000 2.046 115 L HA -0.087 4.250 4.340 -0.005 0.000 0.208 115 L C 3.458 180.040 176.870 -0.479 0.000 1.077 115 L CA 1.006 55.565 54.840 -0.468 0.000 0.747 115 L CB -0.520 41.274 42.059 -0.442 0.000 0.896 115 L HN 0.320 nan 8.230 nan 0.000 0.432 116 A N 0.058 122.715 122.820 -0.272 0.000 1.892 116 A HA -0.300 4.017 4.320 -0.005 0.000 0.218 116 A C 2.175 179.728 177.584 -0.053 0.000 1.188 116 A CA 1.894 53.862 52.037 -0.116 0.000 0.631 116 A CB -0.906 18.043 19.000 -0.084 0.000 0.822 116 A HN 0.397 nan 8.150 nan 0.000 0.447 117 F N 0.478 120.264 119.950 -0.273 0.000 2.075 117 F HA -0.241 4.282 4.527 -0.005 0.000 0.297 117 F C 2.566 178.255 175.800 -0.185 0.000 1.113 117 F CA 1.726 59.580 58.000 -0.243 0.000 1.218 117 F CB -0.784 37.908 39.000 -0.513 0.000 0.984 117 F HN 0.319 nan 8.300 nan 0.000 0.472 118 C N 0.078 119.243 119.300 -0.224 0.000 2.432 118 C HA -0.202 4.255 4.460 -0.005 0.000 0.277 118 C C 2.720 177.723 174.990 0.022 0.000 1.249 118 C CA 1.202 60.114 59.018 -0.176 0.000 1.725 118 C CB -1.631 26.073 27.740 -0.060 0.000 2.028 118 C HN 0.527 nan 8.230 nan 0.000 0.477 119 H N 1.471 120.524 119.070 -0.029 0.000 2.352 119 H HA -0.097 4.456 4.556 -0.005 0.000 0.299 119 H C 2.546 177.875 175.328 0.001 0.000 1.097 119 H CA 2.050 58.104 56.048 0.010 0.000 1.311 119 H CB -0.908 28.868 29.762 0.024 0.000 1.377 119 H HN 0.624 nan 8.280 nan 0.000 0.504 120 S N 0.076 115.844 115.700 0.113 0.000 2.442 120 S HA -0.151 4.315 4.470 -0.005 0.000 0.236 120 S C 1.427 176.031 174.600 0.007 0.000 1.007 120 S CA 1.132 59.364 58.200 0.054 0.000 0.965 120 S CB -0.303 62.923 63.200 0.044 0.000 0.773 120 S HN 0.461 nan 8.310 nan 0.000 0.504 121 H N 1.366 120.331 119.070 -0.175 0.000 2.539 121 H HA 0.419 4.972 4.556 -0.005 0.000 0.269 121 H C 0.588 175.876 175.328 -0.067 0.000 0.980 121 H CA 0.174 56.121 56.048 -0.168 0.000 1.152 121 H CB 0.042 29.632 29.762 -0.287 0.000 1.407 121 H HN 0.419 nan 8.280 nan 0.000 0.564 122 R N -1.571 118.973 120.500 0.074 0.000 3.936 122 R HA -0.115 4.222 4.340 -0.005 0.000 0.366 122 R C -0.907 175.445 176.300 0.087 0.000 1.158 122 R CA 0.552 56.687 56.100 0.058 0.000 0.969 122 R CB -2.528 27.783 30.300 0.019 0.000 1.504 122 R HN 0.007 nan 8.270 nan 0.000 0.538 123 V N 2.123 122.116 119.914 0.132 0.000 2.398 123 V HA 0.467 4.584 4.120 -0.005 0.000 0.286 123 V C 0.610 176.841 176.094 0.228 0.000 1.026 123 V CA -0.568 61.822 62.300 0.150 0.000 0.868 123 V CB 1.767 33.681 31.823 0.153 0.000 0.982 123 V HN 0.117 nan 8.190 nan 0.000 0.443 124 L N 2.941 124.290 121.223 0.209 0.000 2.334 124 L HA 0.508 4.845 4.340 -0.005 0.000 0.272 124 L C 0.999 178.025 176.870 0.260 0.000 1.020 124 L CA -0.686 54.321 54.840 0.279 0.000 0.812 124 L CB 1.787 43.995 42.059 0.249 0.000 1.264 124 L HN 0.737 nan 8.230 nan 0.000 0.439 125 H N 1.167 120.378 119.070 0.235 0.000 2.370 125 H HA 0.083 4.636 4.556 -0.005 0.000 0.304 125 H C 0.956 176.384 175.328 0.167 0.000 1.055 125 H CA 1.349 57.510 56.048 0.187 0.000 1.373 125 H CB 0.410 30.266 29.762 0.158 0.000 1.423 125 H HN 0.582 nan 8.280 nan 0.000 0.533 126 R N -1.551 119.144 120.500 0.325 0.000 3.902 126 R HA -0.221 4.116 4.340 -0.005 0.000 0.445 126 R C -0.351 176.084 176.300 0.226 0.000 0.709 126 R CA 1.555 57.784 56.100 0.215 0.000 1.607 126 R CB -1.678 28.753 30.300 0.218 0.000 2.233 126 R HN 0.452 nan 8.270 nan 0.000 0.430 127 D N 0.373 121.037 120.400 0.440 0.000 2.952 127 D HA 0.280 4.917 4.640 -0.005 0.000 0.373 127 D C -0.517 175.962 176.300 0.298 0.000 1.360 127 D CA -0.221 53.982 54.000 0.339 0.000 0.788 127 D CB 0.394 41.334 40.800 0.233 0.000 1.192 127 D HN 0.095 nan 8.370 nan 0.000 0.462 128 L N 1.776 123.054 121.223 0.092 0.000 2.490 128 L HA 0.227 4.564 4.340 -0.005 0.000 0.274 128 L C 0.535 177.267 176.870 -0.230 0.000 1.201 128 L CA 0.588 55.267 54.840 -0.269 0.000 0.869 128 L CB 0.446 42.358 42.059 -0.245 0.000 1.123 128 L HN 0.232 nan 8.230 nan 0.000 0.484 129 K N 2.142 122.333 120.400 -0.348 0.000 2.597 129 K HA 0.372 4.689 4.320 -0.005 0.000 0.282 129 K C -2.827 173.533 176.600 -0.401 0.000 0.975 129 K CA -1.471 54.475 56.287 -0.570 0.000 0.867 129 K CB 1.497 33.805 32.500 -0.320 0.000 1.465 129 K HN -0.052 nan 8.250 nan 0.000 0.417 130 P HA -0.200 nan 4.420 nan 0.000 0.216 130 P C 0.728 177.952 177.300 -0.127 0.000 1.150 130 P CA 1.482 64.475 63.100 -0.179 0.000 0.843 130 P CB 0.161 31.820 31.700 -0.069 0.000 0.787 131 Q N -1.205 118.523 119.800 -0.120 0.000 2.226 131 Q HA -0.092 4.244 4.340 -0.005 0.000 0.204 131 Q C 1.430 177.372 176.000 -0.097 0.000 0.975 131 Q CA 1.114 56.863 55.803 -0.090 0.000 0.866 131 Q CB -0.887 27.803 28.738 -0.080 0.000 0.915 131 Q HN 0.298 nan 8.270 nan 0.000 0.440 132 N N -0.456 118.176 118.700 -0.114 0.000 2.398 132 N HA 0.083 4.820 4.740 -0.005 0.000 0.188 132 N C -0.628 174.808 175.510 -0.122 0.000 1.122 132 N CA 0.258 53.252 53.050 -0.092 0.000 0.866 132 N CB 0.466 38.914 38.487 -0.065 0.000 0.970 132 N HN 0.241 nan 8.380 nan 0.000 0.462 133 L N 1.526 122.661 121.223 -0.147 0.000 2.280 133 L HA 0.450 4.787 4.340 -0.005 0.000 0.287 133 L C -0.298 176.465 176.870 -0.179 0.000 1.023 133 L CA -0.445 54.293 54.840 -0.170 0.000 0.819 133 L CB 1.357 43.304 42.059 -0.186 0.000 1.212 133 L HN -0.251 nan 8.230 nan 0.000 0.420 134 L N 5.234 126.344 121.223 -0.188 0.000 2.325 134 L HA 0.666 5.003 4.340 -0.005 0.000 0.278 134 L C -0.089 176.635 176.870 -0.244 0.000 1.023 134 L CA -0.703 54.016 54.840 -0.203 0.000 0.811 134 L CB 1.842 43.785 42.059 -0.194 0.000 1.249 134 L HN 0.573 nan 8.230 nan 0.000 0.431 135 I N -0.324 120.098 120.570 -0.246 0.000 2.892 135 I HA 0.678 4.845 4.170 -0.005 0.000 0.306 135 I C -1.108 174.911 176.117 -0.163 0.000 1.078 135 I CA -0.746 60.396 61.300 -0.264 0.000 1.032 135 I CB 2.305 40.070 38.000 -0.391 0.000 1.229 135 I HN 0.643 nan 8.210 nan 0.000 0.435 136 N N -0.003 118.629 118.700 -0.114 0.000 2.701 136 N HA 0.352 5.089 4.740 -0.005 0.000 0.290 136 N C 0.478 175.957 175.510 -0.052 0.000 1.338 136 N CA -0.179 52.841 53.050 -0.050 0.000 0.799 136 N CB 0.755 39.235 38.487 -0.012 0.000 1.491 136 N HN 0.730 nan 8.380 nan 0.000 0.540 137 T N -3.311 111.222 114.554 -0.036 0.000 2.977 137 T HA -0.063 4.284 4.350 -0.005 0.000 0.271 137 T C 0.529 175.220 174.700 -0.016 0.000 1.105 137 T CA 1.125 63.203 62.100 -0.037 0.000 1.116 137 T CB -0.461 68.383 68.868 -0.040 0.000 0.878 137 T HN 0.661 nan 8.240 nan 0.000 0.509 138 E N 0.836 121.031 120.200 -0.008 0.000 2.403 138 E HA 0.371 4.718 4.350 -0.005 0.000 0.188 138 E C 1.317 177.924 176.600 0.012 0.000 1.056 138 E CA -0.031 56.370 56.400 0.001 0.000 0.892 138 E CB -0.164 29.536 29.700 0.001 0.000 1.049 138 E HN 0.650 nan 8.360 nan 0.000 0.465 139 G N 1.036 109.852 108.800 0.026 0.000 2.143 139 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.249 139 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.249 139 G C 0.288 175.278 174.900 0.151 0.000 0.981 139 G CA 0.153 45.300 45.100 0.078 0.000 0.665 139 G HN 0.461 nan 8.290 nan 0.000 0.528 140 A N -0.585 122.278 122.820 0.072 0.000 2.282 140 A HA 0.900 5.217 4.320 -0.005 0.000 0.319 140 A C -0.070 177.473 177.584 -0.068 0.000 1.121 140 A CA -0.121 51.935 52.037 0.032 0.000 0.836 140 A CB 1.299 20.292 19.000 -0.012 0.000 1.146 140 A HN 1.465 nan 8.150 nan 0.000 0.494 141 I N 0.022 120.514 120.570 -0.129 0.000 2.619 141 I HA 0.550 4.717 4.170 -0.005 0.000 0.292 141 I C -1.156 174.856 176.117 -0.176 0.000 1.100 141 I CA -0.574 60.552 61.300 -0.288 0.000 1.043 141 I CB 1.874 39.542 38.000 -0.554 0.000 1.239 141 I HN 0.706 nan 8.210 nan 0.000 0.420 142 K N 6.968 127.265 120.400 -0.172 0.000 2.426 142 K HA 0.540 4.857 4.320 -0.005 0.000 0.251 142 K C -1.561 174.974 176.600 -0.109 0.000 0.941 142 K CA -0.812 55.404 56.287 -0.118 0.000 0.808 142 K CB 2.641 35.091 32.500 -0.083 0.000 1.265 142 K HN 0.464 nan 8.250 nan 0.000 0.432 143 L N 2.240 123.414 121.223 -0.081 0.000 2.319 143 L HA 0.391 4.728 4.340 -0.005 0.000 0.280 143 L C 0.025 176.962 176.870 0.111 0.000 1.099 143 L CA -0.192 54.632 54.840 -0.027 0.000 0.828 143 L CB 1.111 43.153 42.059 -0.028 0.000 1.150 143 L HN 0.698 nan 8.230 nan 0.000 0.442 144 A N 1.757 124.643 122.820 0.110 0.000 2.337 144 A HA 0.600 4.917 4.320 -0.005 0.000 0.331 144 A C 0.219 177.921 177.584 0.196 0.000 1.137 144 A CA -0.346 51.748 52.037 0.096 0.000 0.807 144 A CB 0.978 19.927 19.000 -0.085 0.000 1.250 144 A HN 0.806 nan 8.150 nan 0.000 0.468 145 D N -1.313 119.049 120.400 -0.062 0.000 3.077 145 D HA -0.169 4.468 4.640 -0.005 0.000 0.212 145 D C -0.029 176.078 176.300 -0.322 0.000 1.125 145 D CA 1.740 55.638 54.000 -0.170 0.000 0.970 145 D CB -2.060 38.734 40.800 -0.008 0.000 1.110 145 D HN 0.703 nan 8.370 nan 0.000 0.419 146 F N -0.935 118.970 119.950 -0.076 0.000 2.607 146 F HA 0.377 4.901 4.527 -0.005 0.000 0.374 146 F C 1.744 177.473 175.800 -0.118 0.000 1.104 146 F CA 0.337 58.277 58.000 -0.099 0.000 1.296 146 F CB 0.315 39.376 39.000 0.102 0.000 1.085 146 F HN 0.044 nan 8.300 nan 0.000 0.584 147 G N 3.197 111.925 108.800 -0.119 0.000 2.228 147 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.270 147 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.270 147 G C 0.793 175.515 174.900 -0.296 0.000 0.976 147 G CA 0.560 45.575 45.100 -0.142 0.000 0.636 147 G HN 0.754 nan 8.290 nan 0.000 0.542 148 L N -0.037 120.952 121.223 -0.390 0.000 2.109 148 L HA 0.078 4.415 4.340 -0.005 0.000 0.207 148 L C 3.332 179.931 176.870 -0.453 0.000 1.086 148 L CA 1.516 56.050 54.840 -0.510 0.000 0.760 148 L CB -0.836 40.952 42.059 -0.451 0.000 0.910 148 L HN 0.428 nan 8.230 nan 0.000 0.437 149 A N 0.702 123.431 122.820 -0.152 0.000 1.869 149 A HA -0.314 4.003 4.320 -0.005 0.000 0.218 149 A C 2.428 180.016 177.584 0.006 0.000 1.203 149 A CA 2.325 54.415 52.037 0.088 0.000 0.638 149 A CB -0.732 18.346 19.000 0.131 0.000 0.831 149 A HN 0.373 nan 8.150 nan 0.000 0.450 150 R N -0.482 119.987 120.500 -0.052 0.000 2.083 150 R HA -0.136 4.201 4.340 -0.005 0.000 0.237 150 R C 2.352 178.559 176.300 -0.156 0.000 1.137 150 R CA 1.741 57.802 56.100 -0.064 0.000 0.951 150 R CB -0.559 29.707 30.300 -0.056 0.000 0.851 150 R HN 0.453 nan 8.270 nan 0.000 0.434 151 A N 0.308 122.929 122.820 -0.331 0.000 1.869 151 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 151 A C 1.887 179.163 177.584 -0.515 0.000 1.203 151 A CA 1.879 53.585 52.037 -0.552 0.000 0.638 151 A CB -0.697 17.723 19.000 -0.966 0.000 0.831 151 A HN 0.438 nan 8.150 nan 0.000 0.450 152 F N -1.527 118.313 119.950 -0.183 0.000 2.383 152 F HA 0.446 4.969 4.527 -0.005 0.000 0.287 152 F C 1.614 177.441 175.800 0.045 0.000 1.069 152 F CA 0.444 58.390 58.000 -0.089 0.000 1.402 152 F CB -0.789 38.117 39.000 -0.158 0.000 1.116 152 F HN 0.610 nan 8.300 nan 0.000 0.549 164 V N 2.632 122.492 119.914 -0.091 0.000 2.901 164 V HA 0.188 4.305 4.120 -0.005 0.000 0.307 164 V C 0.928 176.942 176.094 -0.133 0.000 1.084 164 V CA 0.420 62.658 62.300 -0.103 0.000 1.184 164 V CB 1.017 32.795 31.823 -0.076 0.000 0.941 164 V HN 0.935 nan 8.190 nan 0.000 0.493 165 T N 5.524 119.977 114.554 -0.169 0.000 2.806 165 T HA 0.466 4.813 4.350 -0.005 0.000 0.290 165 T C 0.856 175.504 174.700 -0.087 0.000 0.966 165 T CA -0.273 61.657 62.100 -0.283 0.000 1.060 165 T CB 0.795 69.421 68.868 -0.404 0.000 0.927 165 T HN 0.495 nan 8.240 nan 0.000 0.485 166 L N 1.322 122.531 121.223 -0.023 0.000 2.693 166 L HA 0.197 4.534 4.340 -0.005 0.000 0.235 166 L C 1.542 178.539 176.870 0.213 0.000 1.127 166 L CA -0.242 54.660 54.840 0.102 0.000 0.914 166 L CB 0.007 42.119 42.059 0.088 0.000 1.193 166 L HN 0.662 nan 8.230 nan 0.000 0.502 167 W N 0.159 121.395 121.300 -0.107 0.000 2.341 167 W HA -0.198 4.459 4.660 -0.005 0.000 0.283 167 W C 1.568 177.856 176.519 -0.386 0.000 1.215 167 W CA 0.763 57.912 57.345 -0.327 0.000 1.211 167 W CB -0.981 28.072 29.460 -0.678 0.000 1.131 167 W HN 0.234 nan 8.180 nan 0.000 0.552 168 Y N -1.091 119.446 120.300 0.395 0.000 2.507 168 Y HA 0.279 4.825 4.550 -0.006 0.000 0.254 168 Y C 1.140 177.262 175.900 0.370 0.000 1.171 168 Y CA -0.832 57.489 58.100 0.368 0.000 1.238 168 Y CB -0.479 38.127 38.460 0.243 0.000 1.148 168 Y HN -0.347 nan 8.280 nan 0.000 0.525 169 R N 1.861 122.561 120.500 0.333 0.000 2.389 169 R HA 0.512 4.849 4.340 -0.005 0.000 0.295 169 R C 0.210 176.481 176.300 -0.048 0.000 1.075 169 R CA -0.070 56.116 56.100 0.143 0.000 1.005 169 R CB 0.350 30.684 30.300 0.056 0.000 0.987 169 R HN 0.238 nan 8.270 nan 0.000 0.452 170 A N 6.641 129.309 122.820 -0.252 0.000 2.445 170 A HA 0.220 4.537 4.320 -0.005 0.000 0.242 170 A C -1.530 175.717 177.584 -0.562 0.000 1.075 170 A CA -1.231 50.323 52.037 -0.804 0.000 0.777 170 A CB 0.114 18.852 19.000 -0.435 0.000 1.013 170 A HN 0.769 nan 8.150 nan 0.000 0.493 171 P HA -0.235 nan 4.420 nan 0.000 0.215 171 P C 1.066 178.430 177.300 0.106 0.000 1.153 171 P CA 1.713 64.701 63.100 -0.186 0.000 0.853 171 P CB -0.013 31.674 31.700 -0.022 0.000 0.788 172 E N 0.505 120.809 120.200 0.173 0.000 2.160 172 E HA -0.161 4.186 4.350 -0.005 0.000 0.195 172 E C 2.205 178.902 176.600 0.163 0.000 0.991 172 E CA 1.052 57.648 56.400 0.327 0.000 0.810 172 E CB -1.214 28.690 29.700 0.339 0.000 0.742 172 E HN 0.315 nan 8.360 nan 0.000 0.466 173 I N 1.010 121.598 120.570 0.029 0.000 2.233 173 I HA -0.216 3.951 4.170 -0.005 0.000 0.243 173 I C 2.622 178.754 176.117 0.024 0.000 1.093 173 I CA 0.834 62.136 61.300 0.003 0.000 1.380 173 I CB -0.205 37.706 38.000 -0.149 0.000 1.067 173 I HN 0.033 nan 8.210 nan 0.000 0.413 174 L N 0.186 121.404 121.223 -0.008 0.000 2.275 174 L HA -0.151 4.186 4.340 -0.005 0.000 0.215 174 L C 2.027 178.923 176.870 0.044 0.000 1.119 174 L CA 0.935 55.768 54.840 -0.011 0.000 0.790 174 L CB -0.311 41.705 42.059 -0.072 0.000 0.919 174 L HN 0.302 nan 8.230 nan 0.000 0.443 175 L N -0.619 120.665 121.223 0.101 0.000 2.611 175 L HA 0.202 4.539 4.340 -0.005 0.000 0.229 175 L C 1.419 178.355 176.870 0.109 0.000 1.137 175 L CA 0.505 55.430 54.840 0.142 0.000 0.901 175 L CB 0.024 42.185 42.059 0.170 0.000 1.098 175 L HN 0.453 nan 8.230 nan 0.000 0.456 176 G N -0.771 108.083 108.800 0.090 0.000 2.194 176 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.236 176 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.236 176 G C 0.423 175.371 174.900 0.080 0.000 0.987 176 G CA -0.028 45.115 45.100 0.073 0.000 0.635 176 G HN 0.306 nan 8.290 nan 0.000 0.520 177 C N 2.597 121.971 119.300 0.123 0.000 2.592 177 C HA 0.466 4.923 4.460 -0.005 0.000 0.408 177 C C 2.160 177.224 174.990 0.124 0.000 1.436 177 C CA 0.989 60.095 59.018 0.147 0.000 1.595 177 C CB -0.229 27.647 27.740 0.226 0.000 2.487 177 C HN 0.652 nan 8.230 nan 0.000 0.610 178 K N 3.840 124.215 120.400 -0.040 0.000 2.323 178 K HA 0.018 4.335 4.320 -0.005 0.000 0.197 178 K C -0.175 176.134 176.600 -0.484 0.000 1.043 178 K CA 0.897 57.020 56.287 -0.273 0.000 0.997 178 K CB -0.020 32.176 32.500 -0.507 0.000 0.807 178 K HN 0.767 nan 8.250 nan 0.000 0.497 179 Y N 2.495 122.764 120.300 -0.051 0.000 2.793 179 Y HA 0.216 4.763 4.550 -0.005 0.000 0.374 179 Y C -0.352 175.508 175.900 -0.066 0.000 1.135 179 Y CA -1.709 56.312 58.100 -0.132 0.000 1.451 179 Y CB -0.366 38.059 38.460 -0.057 0.000 1.541 179 Y HN 0.036 nan 8.280 nan 0.000 0.546 180 Y N -0.988 119.390 120.300 0.129 0.000 2.299 180 Y HA 0.606 5.153 4.550 -0.005 0.000 0.335 180 Y C 0.672 176.626 175.900 0.090 0.000 1.287 180 Y CA -0.988 57.178 58.100 0.111 0.000 1.424 180 Y CB 0.527 39.038 38.460 0.084 0.000 1.326 180 Y HN 0.237 nan 8.280 nan 0.000 0.567 181 S N -1.008 114.888 115.700 0.327 0.000 2.753 181 S HA 0.252 4.719 4.470 -0.005 0.000 0.302 181 S C 1.065 175.741 174.600 0.128 0.000 1.104 181 S CA -0.199 58.105 58.200 0.174 0.000 0.968 181 S CB 0.645 63.902 63.200 0.094 0.000 1.278 181 S HN 0.938 nan 8.310 nan 0.000 0.549 182 T N -1.773 112.743 114.554 -0.063 0.000 2.929 182 T HA -0.030 4.317 4.350 -0.005 0.000 0.271 182 T C 1.918 176.538 174.700 -0.133 0.000 1.085 182 T CA 1.189 63.074 62.100 -0.358 0.000 1.125 182 T CB -1.109 67.246 68.868 -0.855 0.000 0.874 182 T HN 0.929 nan 8.240 nan 0.000 0.494 183 A N 1.873 124.697 122.820 0.007 0.000 2.024 183 A HA 0.032 4.349 4.320 -0.005 0.000 0.220 183 A C 2.697 180.375 177.584 0.158 0.000 1.164 183 A CA 1.778 53.873 52.037 0.097 0.000 0.643 183 A CB -1.142 17.914 19.000 0.094 0.000 0.806 183 A HN 0.878 nan 8.150 nan 0.000 0.451 184 V N -2.039 117.952 119.914 0.128 0.000 2.490 184 V HA -0.205 3.912 4.120 -0.005 0.000 0.250 184 V C 1.683 177.905 176.094 0.212 0.000 1.061 184 V CA 2.380 64.749 62.300 0.115 0.000 1.064 184 V CB -0.805 30.978 31.823 -0.066 0.000 0.670 184 V HN 0.397 nan 8.190 nan 0.000 0.461 185 D N 0.637 121.177 120.400 0.233 0.000 2.144 185 D HA -0.042 4.595 4.640 -0.005 0.000 0.200 185 D C 2.210 178.659 176.300 0.249 0.000 0.978 185 D CA 1.349 55.508 54.000 0.266 0.000 0.833 185 D CB -0.105 40.917 40.800 0.370 0.000 0.961 185 D HN 0.416 nan 8.370 nan 0.000 0.470 186 I N 0.474 121.204 120.570 0.267 0.000 2.286 186 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 186 I C 2.345 178.597 176.117 0.226 0.000 1.115 186 I CA 0.708 62.137 61.300 0.214 0.000 1.392 186 I CB -1.006 37.113 38.000 0.198 0.000 1.065 186 I HN 0.276 nan 8.210 nan 0.000 0.418 187 W N 2.115 123.480 121.300 0.108 0.000 2.354 187 W HA -0.223 4.435 4.660 -0.004 0.000 0.315 187 W C 2.571 179.187 176.519 0.161 0.000 1.206 187 W CA 1.866 59.283 57.345 0.120 0.000 1.290 187 W CB -0.424 29.099 29.460 0.106 0.000 1.152 187 W HN 0.086 nan 8.180 nan 0.000 0.489 188 S N 1.403 117.374 115.700 0.453 0.000 2.359 188 S HA -0.259 4.208 4.470 -0.005 0.000 0.224 188 S C 1.738 176.452 174.600 0.190 0.000 1.035 188 S CA 1.734 60.155 58.200 0.368 0.000 1.018 188 S CB -0.971 62.397 63.200 0.280 0.000 0.876 188 S HN 0.270 nan 8.310 nan 0.000 0.448 189 L N 2.043 123.340 121.223 0.123 0.000 2.046 189 L HA -0.003 4.334 4.340 -0.005 0.000 0.208 189 L C 2.278 179.204 176.870 0.093 0.000 1.077 189 L CA 1.987 56.871 54.840 0.072 0.000 0.747 189 L CB -1.324 40.764 42.059 0.049 0.000 0.896 189 L HN 0.313 nan 8.230 nan 0.000 0.432 190 G N -1.391 107.434 108.800 0.042 0.000 2.440 190 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.218 190 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.218 190 G C 1.597 176.473 174.900 -0.040 0.000 1.154 190 G CA 1.026 46.127 45.100 0.001 0.000 0.767 190 G HN 0.538 nan 8.290 nan 0.000 0.552 191 C N 0.319 119.574 119.300 -0.074 0.000 2.425 191 C HA 0.068 4.525 4.460 -0.005 0.000 0.277 191 C C 2.832 177.904 174.990 0.137 0.000 1.280 191 C CA 0.412 59.417 59.018 -0.023 0.000 1.744 191 C CB -0.926 26.915 27.740 0.169 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N -0.088 120.608 120.570 0.209 0.000 2.353 192 I HA -0.188 3.979 4.170 -0.005 0.000 0.248 192 I C 2.402 178.644 176.117 0.208 0.000 1.119 192 I CA 1.530 62.943 61.300 0.189 0.000 1.417 192 I CB -0.586 37.451 38.000 0.062 0.000 1.078 192 I HN 0.371 nan 8.210 nan 0.000 0.421 193 F N 2.012 121.969 119.950 0.012 0.000 2.069 193 F HA -0.344 4.180 4.527 -0.005 0.000 0.298 193 F C 2.633 178.417 175.800 -0.025 0.000 1.113 193 F CA 1.409 59.411 58.000 0.002 0.000 1.214 193 F CB 0.003 38.975 39.000 -0.046 0.000 0.978 193 F HN 0.055 nan 8.300 nan 0.000 0.474 194 A N -0.024 122.713 122.820 -0.139 0.000 1.940 194 A HA -0.294 4.023 4.320 -0.005 0.000 0.219 194 A C 2.048 179.542 177.584 -0.150 0.000 1.176 194 A CA 1.969 53.831 52.037 -0.293 0.000 0.631 194 A CB -1.028 17.777 19.000 -0.325 0.000 0.814 194 A HN 0.649 nan 8.150 nan 0.000 0.446 195 E N -0.642 119.535 120.200 -0.039 0.000 2.077 195 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 195 E C 2.060 178.684 176.600 0.040 0.000 0.989 195 E CA 1.340 57.745 56.400 0.007 0.000 0.800 195 E CB -0.203 29.566 29.700 0.115 0.000 0.746 195 E HN 0.666 nan 8.360 nan 0.000 0.452 196 M N -0.047 119.614 119.600 0.102 0.000 2.159 196 M HA -0.157 4.320 4.480 -0.005 0.000 0.263 196 M C 2.259 178.610 176.300 0.084 0.000 1.063 196 M CA 1.008 56.387 55.300 0.131 0.000 1.110 196 M CB 0.015 32.754 32.600 0.232 0.000 1.374 196 M HN 0.095 nan 8.290 nan 0.000 0.411 197 V N -0.022 119.919 119.914 0.045 0.000 2.379 197 V HA -0.187 3.930 4.120 -0.005 0.000 0.245 197 V C 2.523 178.591 176.094 -0.042 0.000 1.044 197 V CA 2.251 64.548 62.300 -0.005 0.000 1.036 197 V CB -0.936 30.823 31.823 -0.107 0.000 0.664 197 V HN 0.628 nan 8.190 nan 0.000 0.453 198 T N -3.143 111.366 114.554 -0.075 0.000 3.037 198 T HA 0.065 4.412 4.350 -0.005 0.000 0.251 198 T C 1.025 175.687 174.700 -0.064 0.000 1.079 198 T CA 0.155 62.205 62.100 -0.084 0.000 1.067 198 T CB -0.054 68.737 68.868 -0.129 0.000 0.948 198 T HN 0.477 nan 8.240 nan 0.000 0.496 199 R N 0.612 121.087 120.500 -0.041 0.000 3.656 199 R HA -0.092 4.245 4.340 -0.005 0.000 0.297 199 R C -0.885 175.392 176.300 -0.039 0.000 1.166 199 R CA 0.351 56.435 56.100 -0.027 0.000 0.799 199 R CB -1.458 28.824 30.300 -0.031 0.000 1.285 199 R HN 0.357 nan 8.270 nan 0.000 0.477 200 R N -0.366 120.096 120.500 -0.064 0.000 2.566 200 R HA 0.479 4.816 4.340 -0.005 0.000 0.271 200 R C -0.431 175.784 176.300 -0.142 0.000 1.071 200 R CA -0.275 55.764 56.100 -0.101 0.000 0.915 200 R CB 1.606 31.825 30.300 -0.135 0.000 1.228 200 R HN 0.191 nan 8.270 nan 0.000 0.449 201 A N 2.391 125.103 122.820 -0.179 0.000 2.531 201 A HA 0.033 4.350 4.320 -0.005 0.000 0.236 201 A C 1.236 178.584 177.584 -0.395 0.000 1.062 201 A CA -0.124 51.755 52.037 -0.263 0.000 0.760 201 A CB 0.232 18.895 19.000 -0.562 0.000 0.995 201 A HN 0.692 nan 8.150 nan 0.000 0.501 202 L N 1.930 122.880 121.223 -0.455 0.000 2.023 202 L HA 0.202 4.539 4.340 -0.005 0.000 0.205 202 L C 0.454 176.830 176.870 -0.824 0.000 1.073 202 L CA 1.736 56.139 54.840 -0.727 0.000 0.745 202 L CB -0.283 41.190 42.059 -0.976 0.000 0.900 202 L HN 0.630 nan 8.230 nan 0.000 0.435 203 F N 1.443 121.200 119.950 -0.323 0.000 2.564 203 F HA 0.369 4.893 4.527 -0.004 0.000 0.361 203 F C -2.076 173.385 175.800 -0.565 0.000 1.161 203 F CA -1.745 56.062 58.000 -0.322 0.000 1.198 203 F CB 0.747 39.667 39.000 -0.134 0.000 1.424 203 F HN 0.016 nan 8.300 nan 0.000 0.517 204 P HA 0.147 nan 4.420 nan 0.000 0.238 204 P C 0.320 177.270 177.300 -0.583 0.000 1.794 204 P CA 0.255 62.467 63.100 -1.480 0.000 1.088 204 P CB 0.632 31.484 31.700 -1.414 0.000 1.923 205 G N 2.319 111.007 108.800 -0.186 0.000 2.476 205 G HA2 0.292 4.248 3.960 -0.005 0.000 0.269 205 G HA3 0.292 4.248 3.960 -0.005 0.000 0.269 205 G C 0.280 175.302 174.900 0.203 0.000 1.195 205 G CA -0.511 44.606 45.100 0.029 0.000 0.843 205 G HN 0.322 nan 8.290 nan 0.000 0.545 206 D N -2.028 118.436 120.400 0.106 0.000 2.440 206 D HA 0.202 4.839 4.640 -0.005 0.000 0.216 206 D C 0.591 176.920 176.300 0.049 0.000 1.150 206 D CA 0.107 54.176 54.000 0.116 0.000 0.832 206 D CB 0.287 41.142 40.800 0.091 0.000 0.992 206 D HN 0.487 nan 8.370 nan 0.000 0.502 207 S N -1.707 114.003 115.700 0.016 0.000 2.595 207 S HA 0.245 4.712 4.470 -0.005 0.000 0.270 207 S C 0.420 174.982 174.600 -0.062 0.000 1.145 207 S CA -0.891 57.295 58.200 -0.024 0.000 0.825 207 S CB 1.381 64.557 63.200 -0.041 0.000 1.107 207 S HN -0.124 nan 8.310 nan 0.000 0.461 208 E N 0.043 120.198 120.200 -0.076 0.000 2.058 208 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 208 E C 1.581 178.054 176.600 -0.211 0.000 0.997 208 E CA 1.545 57.879 56.400 -0.109 0.000 0.801 208 E CB -0.264 29.388 29.700 -0.081 0.000 0.746 208 E HN 0.566 nan 8.360 nan 0.000 0.450 209 I N 1.630 122.044 120.570 -0.259 0.000 2.439 209 I HA -0.195 3.972 4.170 -0.005 0.000 0.251 209 I C 1.828 177.588 176.117 -0.594 0.000 1.139 209 I CA 1.397 62.397 61.300 -0.500 0.000 1.438 209 I CB -0.106 37.612 38.000 -0.470 0.000 1.085 209 I HN -0.038 nan 8.210 nan 0.000 0.427 210 D N -0.587 119.629 120.400 -0.306 0.000 2.144 210 D HA -0.261 4.375 4.640 -0.005 0.000 0.200 210 D C 2.136 178.326 176.300 -0.183 0.000 0.978 210 D CA 1.140 55.030 54.000 -0.184 0.000 0.833 210 D CB -0.037 40.718 40.800 -0.076 0.000 0.961 210 D HN 0.334 nan 8.370 nan 0.000 0.470 211 Q N -0.264 119.428 119.800 -0.182 0.000 2.020 211 Q HA -0.094 4.243 4.340 -0.005 0.000 0.202 211 Q C 2.003 177.821 176.000 -0.303 0.000 0.982 211 Q CA 1.118 56.825 55.803 -0.160 0.000 0.838 211 Q CB -0.706 27.979 28.738 -0.087 0.000 0.899 211 Q HN 0.349 nan 8.270 nan 0.000 0.423 212 L N -0.404 120.559 121.223 -0.433 0.000 2.012 212 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 212 L C 2.021 178.392 176.870 -0.831 0.000 1.073 212 L CA 1.750 56.158 54.840 -0.720 0.000 0.748 212 L CB -0.867 40.696 42.059 -0.826 0.000 0.891 212 L HN 0.279 nan 8.230 nan 0.000 0.431 213 F N -0.106 119.448 119.950 -0.660 0.000 2.171 213 F HA -0.124 4.400 4.527 -0.005 0.000 0.300 213 F C 2.645 178.149 175.800 -0.493 0.000 1.090 213 F CA 0.994 58.700 58.000 -0.489 0.000 1.293 213 F CB -0.980 37.886 39.000 -0.223 0.000 1.013 213 F HN 0.135 nan 8.300 nan 0.000 0.486 214 R N -0.055 120.322 120.500 -0.205 0.000 2.115 214 R HA -0.098 4.239 4.340 -0.005 0.000 0.230 214 R C 2.262 178.406 176.300 -0.260 0.000 1.111 214 R CA 1.123 57.107 56.100 -0.194 0.000 0.976 214 R CB -0.358 29.892 30.300 -0.084 0.000 0.870 214 R HN 0.265 nan 8.270 nan 0.000 0.445 215 I N -0.160 120.118 120.570 -0.486 0.000 2.163 215 I HA -0.264 3.903 4.170 -0.005 0.000 0.240 215 I C 1.920 178.057 176.117 0.034 0.000 1.081 215 I CA 1.492 62.412 61.300 -0.632 0.000 1.353 215 I CB -0.321 37.395 38.000 -0.474 0.000 1.054 215 I HN 0.136 nan 8.210 nan 0.000 0.407 216 F N 0.805 120.753 119.950 -0.003 0.000 2.126 216 F HA -0.207 4.317 4.527 -0.005 0.000 0.299 216 F C 2.706 178.525 175.800 0.032 0.000 1.096 216 F CA 0.651 58.746 58.000 0.159 0.000 1.255 216 F CB -0.368 38.813 39.000 0.302 0.000 0.997 216 F HN -0.020 nan 8.300 nan 0.000 0.479 217 R N -0.333 120.070 120.500 -0.162 0.000 2.237 217 R HA -0.074 4.263 4.340 -0.005 0.000 0.219 217 R C 1.681 177.906 176.300 -0.126 0.000 1.080 217 R CA 1.457 57.296 56.100 -0.435 0.000 0.995 217 R CB -0.326 29.502 30.300 -0.786 0.000 0.875 217 R HN 0.246 nan 8.270 nan 0.000 0.462 218 T N -0.036 114.521 114.554 0.004 0.000 3.071 218 T HA 0.154 4.501 4.350 -0.005 0.000 0.239 218 T C 1.551 176.284 174.700 0.055 0.000 0.997 218 T CA 0.299 62.417 62.100 0.030 0.000 1.134 218 T CB 0.289 69.246 68.868 0.148 0.000 0.928 218 T HN 0.067 nan 8.240 nan 0.000 0.453 219 L N 0.820 122.133 121.223 0.150 0.000 2.585 219 L HA 0.403 4.740 4.340 -0.005 0.000 0.226 219 L C 1.149 178.214 176.870 0.326 0.000 1.113 219 L CA -0.176 54.770 54.840 0.177 0.000 0.876 219 L CB -0.438 41.664 42.059 0.071 0.000 1.072 219 L HN 0.448 nan 8.230 nan 0.000 0.468 220 G N 0.299 109.300 108.800 0.335 0.000 2.692 220 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.686 220 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.686 220 G C -0.277 174.800 174.900 0.295 0.000 1.243 220 G CA -0.843 44.449 45.100 0.320 0.000 0.782 220 G HN -0.052 nan 8.290 nan 0.000 0.625 221 T N 4.674 119.294 114.554 0.109 0.000 2.834 221 T HA 0.480 4.827 4.350 -0.005 0.000 0.298 221 T C -1.222 173.303 174.700 -0.290 0.000 0.966 221 T CA 0.193 62.100 62.100 -0.322 0.000 1.141 221 T CB 1.145 69.860 68.868 -0.255 0.000 0.905 221 T HN 0.665 nan 8.240 nan 0.000 0.535 222 P HA 0.259 nan 4.420 nan 0.000 0.271 222 P C -0.970 176.228 177.300 -0.170 0.000 1.218 222 P CA -0.356 62.523 63.100 -0.368 0.000 0.780 222 P CB 0.795 32.140 31.700 -0.591 0.000 0.901 223 D N -0.128 120.233 120.400 -0.065 0.000 2.614 223 D HA 0.188 4.825 4.640 -0.005 0.000 0.264 223 D C 0.773 177.041 176.300 -0.053 0.000 1.092 223 D CA -0.663 53.296 54.000 -0.069 0.000 1.071 223 D CB 0.240 41.025 40.800 -0.025 0.000 1.443 223 D HN 0.107 nan 8.370 nan 0.000 0.528 224 E N -0.436 119.716 120.200 -0.079 0.000 2.333 224 E HA -0.045 4.302 4.350 -0.005 0.000 0.198 224 E C 1.866 178.473 176.600 0.013 0.000 1.007 224 E CA 0.411 56.776 56.400 -0.058 0.000 0.845 224 E CB -0.071 29.582 29.700 -0.078 0.000 0.766 224 E HN 0.355 nan 8.360 nan 0.000 0.507 225 V N 0.989 120.920 119.914 0.029 0.000 2.255 225 V HA -0.194 3.923 4.120 -0.005 0.000 0.243 225 V C 2.586 178.733 176.094 0.087 0.000 1.038 225 V CA 1.793 64.123 62.300 0.050 0.000 1.008 225 V CB -0.669 31.183 31.823 0.047 0.000 0.645 225 V HN 0.236 nan 8.190 nan 0.000 0.449 226 V N -4.341 115.647 119.914 0.124 0.000 2.871 226 V HA 0.009 4.126 4.120 -0.005 0.000 0.256 226 V C 0.793 177.039 176.094 0.254 0.000 1.082 226 V CA 0.667 63.071 62.300 0.174 0.000 1.105 226 V CB -0.157 31.808 31.823 0.237 0.000 0.713 226 V HN 0.600 nan 8.190 nan 0.000 0.473 227 W N 2.284 123.588 121.300 0.006 0.000 2.451 227 W HA 0.610 5.267 4.660 -0.005 0.000 0.285 227 W C -3.357 173.137 176.519 -0.041 0.000 1.024 227 W CA -3.429 53.916 57.345 -0.001 0.000 1.421 227 W CB 0.892 30.341 29.460 -0.019 0.000 1.319 227 W HN 0.095 nan 8.180 nan 0.000 0.366 228 P HA 0.226 nan 4.420 nan 0.000 0.263 228 P C 0.862 178.164 177.300 0.004 0.000 1.195 228 P CA 2.328 65.481 63.100 0.089 0.000 0.762 228 P CB 0.778 32.538 31.700 0.100 0.000 0.799 229 G N 2.043 110.761 108.800 -0.136 0.000 2.195 229 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.246 229 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.246 229 G C 1.027 175.668 174.900 -0.432 0.000 0.984 229 G CA 0.155 45.133 45.100 -0.204 0.000 0.633 229 G HN 0.508 nan 8.290 nan 0.000 0.525 230 V N 1.884 121.377 119.914 -0.702 0.000 2.469 230 V HA -0.120 3.997 4.120 -0.005 0.000 0.251 230 V C 2.986 178.531 176.094 -0.915 0.000 1.064 230 V CA 3.857 65.522 62.300 -1.060 0.000 1.066 230 V CB -0.537 30.586 31.823 -1.166 0.000 0.667 230 V HN 1.115 nan 8.190 nan 0.000 0.461 231 T N -3.593 110.432 114.554 -0.881 0.000 3.072 231 T HA -0.034 4.313 4.350 -0.005 0.000 0.266 231 T C 1.601 176.018 174.700 -0.471 0.000 1.127 231 T CA 1.318 62.757 62.100 -1.100 0.000 1.107 231 T CB -0.163 68.308 68.868 -0.662 0.000 0.910 231 T HN 0.437 nan 8.240 nan 0.000 0.513 232 S N 0.727 116.228 115.700 -0.332 0.000 2.556 232 S HA 0.384 4.851 4.470 -0.005 0.000 0.216 232 S C 0.692 175.229 174.600 -0.104 0.000 0.970 232 S CA -0.376 57.730 58.200 -0.157 0.000 0.912 232 S CB -0.217 62.908 63.200 -0.125 0.000 0.790 232 S HN 0.435 nan 8.310 nan 0.000 0.504 233 M N 2.026 121.541 119.600 -0.143 0.000 2.249 233 M HA 0.111 4.588 4.480 -0.005 0.000 0.340 233 M C -1.639 174.681 176.300 0.033 0.000 1.166 233 M CA -1.542 53.725 55.300 -0.055 0.000 1.115 233 M CB -0.503 32.050 32.600 -0.078 0.000 1.606 233 M HN -0.136 nan 8.290 nan 0.000 0.448 234 P HA -0.157 nan 4.420 nan 0.000 0.216 234 P C 0.243 177.571 177.300 0.046 0.000 1.150 234 P CA 1.451 64.574 63.100 0.039 0.000 0.843 234 P CB 0.236 31.958 31.700 0.036 0.000 0.787 235 D N -3.608 116.840 120.400 0.079 0.000 2.395 235 D HA 0.037 4.674 4.640 -0.005 0.000 0.213 235 D C 0.155 176.522 176.300 0.112 0.000 1.110 235 D CA -0.280 53.770 54.000 0.083 0.000 0.835 235 D CB -0.408 40.452 40.800 0.100 0.000 0.965 235 D HN 0.207 nan 8.370 nan 0.000 0.505 236 Y N 2.382 122.681 120.300 -0.003 0.000 2.425 236 Y HA 0.151 4.697 4.550 -0.005 0.000 0.331 236 Y C -0.062 175.608 175.900 -0.383 0.000 1.157 236 Y CA -0.016 58.046 58.100 -0.063 0.000 1.372 236 Y CB 0.498 38.916 38.460 -0.069 0.000 1.253 236 Y HN -0.381 nan 8.280 nan 0.000 0.536 237 K N 7.719 126.999 120.400 -1.868 0.000 2.376 237 K HA 0.276 4.593 4.320 -0.005 0.000 0.257 237 K C -2.359 173.383 176.600 -1.430 0.000 0.939 237 K CA -2.054 53.400 56.287 -1.388 0.000 0.809 237 K CB 1.630 33.425 32.500 -1.176 0.000 1.121 237 K HN 0.389 nan 8.250 nan 0.000 0.425 238 P HA -0.147 nan 4.420 nan 0.000 0.221 238 P C 0.881 178.015 177.300 -0.276 0.000 1.145 238 P CA 1.125 64.041 63.100 -0.308 0.000 0.795 238 P CB 0.294 31.927 31.700 -0.111 0.000 0.775 239 S N -2.464 113.041 115.700 -0.325 0.000 2.607 239 S HA 0.021 4.488 4.470 -0.005 0.000 0.224 239 S C 0.516 175.086 174.600 -0.050 0.000 0.969 239 S CA -0.226 57.874 58.200 -0.167 0.000 0.927 239 S CB -1.138 61.988 63.200 -0.123 0.000 0.772 239 S HN -0.142 nan 8.310 nan 0.000 0.533 240 F N 3.525 123.394 119.950 -0.134 0.000 2.572 240 F HA 0.379 4.904 4.527 -0.005 0.000 0.370 240 F C -1.902 173.764 175.800 -0.223 0.000 1.103 240 F CA -2.654 55.321 58.000 -0.043 0.000 1.286 240 F CB -0.664 38.361 39.000 0.042 0.000 1.105 240 F HN 0.058 nan 8.300 nan 0.000 0.583 241 P HA 0.085 nan 4.420 nan 0.000 0.270 241 P C -1.065 175.814 177.300 -0.701 0.000 1.223 241 P CA -0.184 62.493 63.100 -0.705 0.000 0.785 241 P CB 0.473 31.334 31.700 -1.399 0.000 0.923 242 K N 1.822 121.846 120.400 -0.626 0.000 2.473 242 K HA 0.267 4.584 4.320 -0.005 0.000 0.246 242 K C -0.713 175.693 176.600 -0.324 0.000 1.011 242 K CA -0.369 55.704 56.287 -0.357 0.000 0.984 242 K CB 0.922 33.311 32.500 -0.184 0.000 1.250 242 K HN 0.469 nan 8.250 nan 0.000 0.454 243 W N 1.256 122.537 121.300 -0.033 0.000 2.375 243 W HA 0.440 5.097 4.660 -0.004 0.000 0.336 243 W C 0.432 176.962 176.519 0.018 0.000 1.160 243 W CA -0.965 56.377 57.345 -0.004 0.000 1.266 243 W CB 1.268 30.737 29.460 0.015 0.000 1.195 243 W HN 0.465 nan 8.180 nan 0.000 0.599 244 A N 2.708 125.688 122.820 0.267 0.000 2.302 244 A HA 0.461 4.778 4.320 -0.005 0.000 0.285 244 A C 0.173 177.860 177.584 0.172 0.000 1.105 244 A CA -0.660 51.480 52.037 0.172 0.000 0.816 244 A CB 0.483 19.556 19.000 0.121 0.000 1.067 244 A HN 0.672 nan 8.150 nan 0.000 0.489 245 R N 1.121 121.710 120.500 0.148 0.000 2.491 245 R HA 0.164 4.501 4.340 -0.005 0.000 0.283 245 R C -0.237 176.111 176.300 0.079 0.000 1.072 245 R CA 0.112 56.291 56.100 0.132 0.000 1.048 245 R CB 0.295 30.685 30.300 0.150 0.000 0.983 245 R HN 0.855 nan 8.270 nan 0.000 0.450 246 Q N 1.689 121.508 119.800 0.031 0.000 2.256 246 Q HA 0.071 4.407 4.340 -0.005 0.000 0.232 246 Q C -0.821 175.164 176.000 -0.025 0.000 0.965 246 Q CA -0.602 55.193 55.803 -0.014 0.000 0.908 246 Q CB 1.024 29.721 28.738 -0.068 0.000 1.209 246 Q HN 0.533 nan 8.270 nan 0.000 0.489 247 D N 0.001 120.390 120.400 -0.017 0.000 2.351 247 D HA 0.022 4.658 4.640 -0.005 0.000 0.251 247 D C -0.065 176.224 176.300 -0.019 0.000 1.137 247 D CA 0.098 54.110 54.000 0.020 0.000 0.879 247 D CB 0.494 41.309 40.800 0.024 0.000 1.181 247 D HN 0.392 nan 8.370 nan 0.000 0.448 248 F N 1.752 121.672 119.950 -0.051 0.000 2.202 248 F HA -0.214 4.310 4.527 -0.006 0.000 0.301 248 F C 2.613 178.353 175.800 -0.100 0.000 1.082 248 F CA 1.583 59.529 58.000 -0.089 0.000 1.313 248 F CB -0.023 38.913 39.000 -0.107 0.000 1.024 248 F HN 0.477 nan 8.300 nan 0.000 0.495 249 S N -0.646 115.113 115.700 0.098 0.000 2.442 249 S HA -0.237 4.230 4.470 -0.005 0.000 0.236 249 S C 1.947 176.535 174.600 -0.021 0.000 1.007 249 S CA 1.203 59.421 58.200 0.031 0.000 0.965 249 S CB -0.471 62.741 63.200 0.021 0.000 0.773 249 S HN 0.485 nan 8.310 nan 0.000 0.504 250 K N 0.795 121.167 120.400 -0.047 0.000 2.211 250 K HA 0.129 4.446 4.320 -0.005 0.000 0.201 250 K C 1.745 178.269 176.600 -0.126 0.000 1.052 250 K CA 0.777 57.018 56.287 -0.076 0.000 0.973 250 K CB -0.022 32.435 32.500 -0.072 0.000 0.766 250 K HN 0.317 nan 8.250 nan 0.000 0.466 251 V N 1.087 120.888 119.914 -0.189 0.000 2.379 251 V HA -0.112 4.005 4.120 -0.005 0.000 0.245 251 V C 1.371 177.324 176.094 -0.236 0.000 1.044 251 V CA 1.381 63.513 62.300 -0.279 0.000 1.036 251 V CB 0.565 32.077 31.823 -0.517 0.000 0.664 251 V HN 0.332 nan 8.190 nan 0.000 0.453 252 V N -1.647 118.171 119.914 -0.160 0.000 2.666 252 V HA 0.469 4.586 4.120 -0.005 0.000 0.306 252 V C -2.491 173.537 176.094 -0.110 0.000 1.156 252 V CA -1.815 60.393 62.300 -0.152 0.000 1.274 252 V CB 0.227 31.941 31.823 -0.181 0.000 1.536 252 V HN 0.279 nan 8.190 nan 0.000 0.640 253 P HA 0.374 nan 4.420 nan 0.000 0.274 253 P C -2.365 174.898 177.300 -0.063 0.000 1.231 253 P CA -1.084 61.979 63.100 -0.063 0.000 0.790 253 P CB 1.289 32.956 31.700 -0.054 0.000 0.951 254 P HA 0.205 nan 4.420 nan 0.000 0.250 254 P C -0.065 177.225 177.300 -0.017 0.000 1.808 254 P CA -0.596 62.489 63.100 -0.026 0.000 1.117 254 P CB 0.072 31.763 31.700 -0.016 0.000 1.602 255 L N 2.544 123.742 121.223 -0.041 0.000 2.540 255 L HA 0.040 4.377 4.340 -0.005 0.000 0.276 255 L C 0.498 177.361 176.870 -0.012 0.000 1.212 255 L CA 0.373 55.192 54.840 -0.035 0.000 0.893 255 L CB -0.251 41.719 42.059 -0.148 0.000 1.138 255 L HN 0.104 nan 8.230 nan 0.000 0.491 256 D N 2.052 122.481 120.400 0.047 0.000 2.369 256 D HA -0.015 4.622 4.640 -0.005 0.000 0.241 256 D C 0.848 177.160 176.300 0.019 0.000 1.271 256 D CA -0.104 53.925 54.000 0.049 0.000 0.942 256 D CB 0.401 41.257 40.800 0.093 0.000 1.129 256 D HN 0.616 nan 8.370 nan 0.000 0.476 257 E N -0.478 119.736 120.200 0.022 0.000 2.118 257 E HA -0.214 4.133 4.350 -0.005 0.000 0.195 257 E C 1.192 177.801 176.600 0.015 0.000 0.992 257 E CA 1.552 57.953 56.400 0.003 0.000 0.804 257 E CB -0.274 29.433 29.700 0.013 0.000 0.741 257 E HN 0.466 nan 8.360 nan 0.000 0.458 258 D N -0.833 119.624 120.400 0.095 0.000 2.097 258 D HA -0.123 4.514 4.640 -0.005 0.000 0.195 258 D C 1.861 178.169 176.300 0.013 0.000 0.989 258 D CA 1.534 55.652 54.000 0.196 0.000 0.827 258 D CB -0.701 40.304 40.800 0.343 0.000 0.966 258 D HN 0.381 nan 8.370 nan 0.000 0.456 259 G N 0.960 109.682 108.800 -0.130 0.000 2.421 259 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.216 259 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.216 259 G C 1.707 176.317 174.900 -0.483 0.000 1.171 259 G CA 0.423 45.120 45.100 -0.671 0.000 0.775 259 G HN 0.226 nan 8.290 nan 0.000 0.543 260 R N 0.309 120.610 120.500 -0.332 0.000 2.096 260 R HA -0.037 4.300 4.340 -0.005 0.000 0.235 260 R C 2.876 178.874 176.300 -0.503 0.000 1.127 260 R CA 1.301 57.161 56.100 -0.400 0.000 0.968 260 R CB -0.592 29.565 30.300 -0.239 0.000 0.861 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 S N 1.292 116.807 115.700 -0.308 0.000 2.356 261 S HA -0.140 4.327 4.470 -0.005 0.000 0.223 261 S C 1.954 176.369 174.600 -0.307 0.000 1.032 261 S CA 1.152 59.219 58.200 -0.223 0.000 1.005 261 S CB -0.180 63.031 63.200 0.019 0.000 0.867 261 S HN 0.244 nan 8.310 nan 0.000 0.449 262 L N 1.366 122.300 121.223 -0.482 0.000 2.046 262 L HA 0.061 4.398 4.340 -0.005 0.000 0.208 262 L C 2.161 178.806 176.870 -0.375 0.000 1.077 262 L CA 1.787 56.238 54.840 -0.648 0.000 0.747 262 L CB -1.008 40.495 42.059 -0.927 0.000 0.896 262 L HN 0.459 nan 8.230 nan 0.000 0.432 263 L N -0.404 120.599 121.223 -0.367 0.000 2.046 263 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 263 L C 2.774 179.378 176.870 -0.444 0.000 1.077 263 L CA 2.127 56.776 54.840 -0.318 0.000 0.747 263 L CB -0.946 40.867 42.059 -0.410 0.000 0.896 263 L HN 0.617 nan 8.230 nan 0.000 0.432 264 S N -1.539 113.702 115.700 -0.766 0.000 2.399 264 S HA -0.266 4.201 4.470 -0.005 0.000 0.231 264 S C 1.896 176.117 174.600 -0.632 0.000 1.022 264 S CA 1.334 59.070 58.200 -0.774 0.000 0.983 264 S CB -0.665 62.012 63.200 -0.872 0.000 0.803 264 S HN 0.682 nan 8.310 nan 0.000 0.480 265 Q N 0.026 119.516 119.800 -0.517 0.000 2.297 265 Q HA 0.200 4.537 4.340 -0.005 0.000 0.204 265 Q C 2.078 177.934 176.000 -0.241 0.000 0.962 265 Q CA 1.079 56.605 55.803 -0.462 0.000 0.879 265 Q CB -0.238 28.407 28.738 -0.154 0.000 0.947 265 Q HN 0.647 nan 8.270 nan 0.000 0.462 266 M N -0.397 119.089 119.600 -0.191 0.000 2.447 266 M HA -0.004 4.473 4.480 -0.005 0.000 0.264 266 M C 1.010 177.261 176.300 -0.082 0.000 1.095 266 M CA 0.846 56.104 55.300 -0.071 0.000 1.125 266 M CB 0.480 33.048 32.600 -0.055 0.000 1.389 266 M HN 0.118 nan 8.290 nan 0.000 0.459 267 L N -0.586 120.520 121.223 -0.195 0.000 2.791 267 L HA 0.166 4.503 4.340 -0.005 0.000 0.239 267 L C 0.049 176.947 176.870 0.046 0.000 1.203 267 L CA -0.464 54.226 54.840 -0.250 0.000 1.002 267 L CB -0.510 41.343 42.059 -0.343 0.000 1.295 267 L HN 0.152 nan 8.230 nan 0.000 0.504 268 H N -0.803 118.315 119.070 0.081 0.000 2.897 268 H HA -0.009 4.544 4.556 -0.005 0.000 0.347 268 H C 0.655 176.027 175.328 0.073 0.000 1.068 268 H CA 0.557 56.638 56.048 0.055 0.000 1.426 268 H CB 0.732 30.516 29.762 0.037 0.000 1.410 268 H HN 0.107 nan 8.280 nan 0.000 0.597 269 Y N 0.374 120.764 120.300 0.151 0.000 2.109 269 Y HA -0.180 4.367 4.550 -0.005 0.000 0.285 269 Y C 1.471 176.820 175.900 -0.918 0.000 1.131 269 Y CA 0.788 58.738 58.100 -0.250 0.000 1.121 269 Y CB 0.293 38.703 38.460 -0.084 0.000 0.987 269 Y HN 0.553 nan 8.280 nan 0.000 0.495 270 D N 0.652 120.690 120.400 -0.604 0.000 2.412 270 D HA -0.024 4.613 4.640 -0.005 0.000 0.257 270 D C -1.964 174.121 176.300 -0.359 0.000 1.217 270 D CA -1.355 52.175 54.000 -0.783 0.000 0.897 270 D CB 1.204 41.834 40.800 -0.284 0.000 1.132 270 D HN 0.064 nan 8.370 nan 0.000 0.493 271 P HA -0.148 nan 4.420 nan 0.000 0.216 271 P C 0.524 177.829 177.300 0.009 0.000 1.150 271 P CA 1.313 64.377 63.100 -0.060 0.000 0.843 271 P CB 0.228 31.952 31.700 0.040 0.000 0.787 272 N N -1.140 117.566 118.700 0.010 0.000 2.331 272 N HA -0.091 4.645 4.740 -0.005 0.000 0.180 272 N C 1.340 176.863 175.510 0.021 0.000 1.019 272 N CA 0.791 53.860 53.050 0.031 0.000 0.881 272 N CB -0.278 38.235 38.487 0.044 0.000 0.972 272 N HN 0.038 nan 8.380 nan 0.000 0.435 273 K N 0.529 120.920 120.400 -0.015 0.000 2.379 273 K HA 0.104 4.421 4.320 -0.005 0.000 0.194 273 K C 0.327 176.990 176.600 0.105 0.000 1.031 273 K CA -0.007 56.260 56.287 -0.032 0.000 1.037 273 K CB 0.204 32.573 32.500 -0.219 0.000 0.824 273 K HN 0.172 nan 8.250 nan 0.000 0.516 274 R N 1.443 122.025 120.500 0.136 0.000 2.489 274 R HA 0.125 4.462 4.340 -0.005 0.000 0.287 274 R C 0.154 176.551 176.300 0.163 0.000 1.053 274 R CA -0.105 56.119 56.100 0.206 0.000 1.036 274 R CB 0.226 30.631 30.300 0.175 0.000 0.966 274 R HN 0.060 nan 8.270 nan 0.000 0.432 275 I N 3.243 123.908 120.570 0.158 0.000 2.752 275 I HA -0.083 4.084 4.170 -0.005 0.000 0.287 275 I C 0.313 176.503 176.117 0.120 0.000 1.188 275 I CA 0.509 61.886 61.300 0.128 0.000 1.427 275 I CB 0.749 38.813 38.000 0.106 0.000 1.365 275 I HN 0.782 nan 8.210 nan 0.000 0.585 276 S N 5.775 121.544 115.700 0.115 0.000 2.652 276 S HA 0.440 4.907 4.470 -0.005 0.000 0.270 276 S C 1.022 175.694 174.600 0.120 0.000 1.243 276 S CA -0.225 58.049 58.200 0.124 0.000 0.999 276 S CB 1.690 64.954 63.200 0.107 0.000 0.973 276 S HN 0.815 nan 8.310 nan 0.000 0.544 277 A N 1.756 124.660 122.820 0.141 0.000 1.883 277 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 277 A C 2.147 179.747 177.584 0.027 0.000 1.186 277 A CA 2.055 54.130 52.037 0.064 0.000 0.624 277 A CB -1.120 17.889 19.000 0.013 0.000 0.822 277 A HN 0.974 nan 8.150 nan 0.000 0.444 278 K N -0.376 120.051 120.400 0.045 0.000 2.063 278 K HA -0.080 4.237 4.320 -0.005 0.000 0.208 278 K C 2.045 178.680 176.600 0.058 0.000 1.048 278 K CA 1.470 57.776 56.287 0.031 0.000 0.928 278 K CB -0.362 32.165 32.500 0.046 0.000 0.713 278 K HN 0.366 nan 8.250 nan 0.000 0.442 279 A N 0.588 123.458 122.820 0.084 0.000 1.969 279 A HA -0.009 4.308 4.320 -0.005 0.000 0.218 279 A C 2.284 179.961 177.584 0.155 0.000 1.169 279 A CA 1.580 53.682 52.037 0.109 0.000 0.635 279 A CB -0.746 18.318 19.000 0.108 0.000 0.810 279 A HN 0.464 nan 8.150 nan 0.000 0.445 280 A N -0.136 122.774 122.820 0.150 0.000 1.972 280 A HA -0.020 4.297 4.320 -0.005 0.000 0.219 280 A C 2.040 179.812 177.584 0.314 0.000 1.169 280 A CA 1.343 53.511 52.037 0.218 0.000 0.635 280 A CB -0.565 18.528 19.000 0.155 0.000 0.810 280 A HN 0.476 nan 8.150 nan 0.000 0.446 281 L N -1.143 120.161 121.223 0.136 0.000 2.265 281 L HA -0.135 4.202 4.340 -0.005 0.000 0.215 281 L C 2.499 179.532 176.870 0.273 0.000 1.117 281 L CA 0.850 55.722 54.840 0.053 0.000 0.782 281 L CB -0.251 41.715 42.059 -0.156 0.000 0.914 281 L HN 0.434 nan 8.230 nan 0.000 0.441 282 A N -2.457 120.518 122.820 0.258 0.000 2.345 282 A HA 0.011 4.328 4.320 -0.005 0.000 0.225 282 A C 0.740 178.485 177.584 0.267 0.000 1.243 282 A CA -0.254 51.925 52.037 0.237 0.000 0.875 282 A CB -0.503 18.584 19.000 0.144 0.000 0.929 282 A HN 0.265 nan 8.150 nan 0.000 0.502 283 H N 0.743 119.982 119.070 0.282 0.000 2.732 283 H HA 0.124 4.677 4.556 -0.005 0.000 0.351 283 H C -1.798 173.639 175.328 0.183 0.000 1.090 283 H CA -1.197 54.974 56.048 0.205 0.000 1.431 283 H CB 1.255 31.127 29.762 0.184 0.000 1.447 283 H HN 0.001 nan 8.280 nan 0.000 0.582 284 P HA -0.175 nan 4.420 nan 0.000 0.218 284 P C 1.419 178.817 177.300 0.164 0.000 1.146 284 P CA 1.084 64.204 63.100 0.033 0.000 0.813 284 P CB -0.230 31.413 31.700 -0.095 0.000 0.778 285 F N -1.067 118.982 119.950 0.165 0.000 2.250 285 F HA -0.166 4.357 4.527 -0.006 0.000 0.301 285 F C 1.117 176.726 175.800 -0.317 0.000 1.077 285 F CA 1.167 59.069 58.000 -0.164 0.000 1.348 285 F CB -0.168 38.561 39.000 -0.452 0.000 1.040 285 F HN -0.181 nan 8.300 nan 0.000 0.509 286 F N 0.087 120.106 119.950 0.116 0.000 2.660 286 F HA 0.115 4.639 4.527 -0.005 0.000 0.302 286 F C 1.869 177.609 175.800 -0.100 0.000 1.103 286 F CA -0.318 57.656 58.000 -0.043 0.000 1.340 286 F CB -0.654 38.457 39.000 0.184 0.000 1.048 286 F HN -0.044 nan 8.300 nan 0.000 0.551 287 Q N 0.591 120.419 119.800 0.046 0.000 2.050 287 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 287 Q C 1.089 177.056 176.000 -0.055 0.000 0.980 287 Q CA 1.706 57.513 55.803 0.006 0.000 0.840 287 Q CB -0.370 28.364 28.738 -0.007 0.000 0.898 287 Q HN 0.499 nan 8.270 nan 0.000 0.424 288 D N -0.200 120.138 120.400 -0.102 0.000 2.587 288 D HA 0.053 4.690 4.640 -0.005 0.000 0.233 288 D C 0.163 176.368 176.300 -0.159 0.000 1.213 288 D CA -0.307 53.620 54.000 -0.122 0.000 0.827 288 D CB -0.252 40.478 40.800 -0.117 0.000 1.006 288 D HN -0.150 nan 8.370 nan 0.000 0.490 289 V N 1.278 121.081 119.914 -0.186 0.000 2.715 289 V HA 0.412 4.529 4.120 -0.005 0.000 0.299 289 V C 0.443 176.393 176.094 -0.239 0.000 1.054 289 V CA 0.623 62.779 62.300 -0.240 0.000 1.077 289 V CB 1.005 32.579 31.823 -0.416 0.000 0.972 289 V HN 0.619 nan 8.190 nan 0.000 0.484 290 T N 3.150 117.589 114.554 -0.192 0.000 2.693 290 T HA 0.510 4.857 4.350 -0.005 0.000 0.278 290 T C -0.621 174.002 174.700 -0.128 0.000 0.994 290 T CA -0.857 61.154 62.100 -0.148 0.000 1.033 290 T CB 1.611 70.415 68.868 -0.107 0.000 1.342 290 T HN 0.635 nan 8.240 nan 0.000 0.538 291 K N 1.777 122.122 120.400 -0.091 0.000 2.646 291 K HA 0.467 4.784 4.320 -0.005 0.000 0.210 291 K C -2.753 173.812 176.600 -0.058 0.000 1.020 291 K CA -1.529 54.719 56.287 -0.065 0.000 1.040 291 K CB 0.556 33.032 32.500 -0.039 0.000 1.253 291 K HN 0.411 nan 8.250 nan 0.000 0.532 292 P HA 0.054 nan 4.420 nan 0.000 0.274 292 P C -0.958 176.312 177.300 -0.051 0.000 1.246 292 P CA -0.766 62.297 63.100 -0.063 0.000 0.795 292 P CB 0.856 32.510 31.700 -0.078 0.000 1.006 293 V N -0.960 118.940 119.914 -0.024 0.000 2.370 293 V HA 0.594 4.711 4.120 -0.005 0.000 0.279 293 V C -2.190 173.914 176.094 0.017 0.000 1.029 293 V CA -1.943 60.355 62.300 -0.003 0.000 0.870 293 V CB 0.732 32.562 31.823 0.012 0.000 0.984 293 V HN 0.468 nan 8.190 nan 0.000 0.451 294 P HA 0.281 nan 4.420 nan 0.000 0.281 294 P C -1.109 176.267 177.300 0.127 0.000 1.249 294 P CA -0.163 62.974 63.100 0.061 0.000 0.810 294 P CB 0.868 32.514 31.700 -0.090 0.000 1.008 295 H N 2.229 121.368 119.070 0.116 0.000 2.872 295 H HA 0.375 4.928 4.556 -0.005 0.000 0.273 295 H C -0.593 174.823 175.328 0.148 0.000 1.205 295 H CA -0.210 55.897 56.048 0.099 0.000 1.342 295 H CB -0.863 28.952 29.762 0.088 0.000 1.469 295 H HN 0.222 nan 8.280 nan 0.000 0.487 296 L N 5.129 126.248 121.223 -0.172 0.000 2.307 296 L HA 0.429 4.766 4.340 -0.005 0.000 0.282 296 L C 0.464 177.186 176.870 -0.247 0.000 1.051 296 L CA -0.676 54.084 54.840 -0.132 0.000 0.804 296 L CB 1.234 43.242 42.059 -0.086 0.000 1.197 296 L HN 0.528 nan 8.230 nan 0.000 0.431 297 R N 4.219 124.636 120.500 -0.138 0.000 2.272 297 R HA 0.506 4.843 4.340 -0.005 0.000 0.323 297 R C -0.861 175.421 176.300 -0.029 0.000 1.002 297 R CA -0.454 55.581 56.100 -0.107 0.000 0.900 297 R CB 0.536 30.798 30.300 -0.063 0.000 1.151 297 R HN 0.607 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.202 121.223 -0.035 0.000 2.949 298 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 298 L CA 0.000 54.842 54.840 0.003 0.000 0.813 298 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502