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 3nr2_1_B DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKVEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QAARGNXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXTNIT EVDAASVYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR XXXXXXXXXX XKKQVPCFAS DATA SEQUENCE MLTKKLHFFP K 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.802 175.800 0.004 0.000 0.967 31 F CA 0.000 58.003 58.000 0.005 0.000 1.383 31 F CB 0.000 39.004 39.000 0.006 0.000 1.145 32 D N 7.005 127.077 120.400 -0.547 0.000 2.788 32 D HA 0.543 5.185 4.640 0.002 0.000 0.247 32 D C -2.336 173.732 176.300 -0.387 0.000 1.236 32 D CA -2.004 51.823 54.000 -0.287 0.000 0.898 32 D CB 2.658 43.349 40.800 -0.182 0.000 1.401 32 D HN 0.184 nan 8.370 nan 0.000 0.549 33 P HA 0.165 nan 4.420 nan 0.000 0.237 33 P C 0.394 177.662 177.300 -0.053 0.000 1.178 33 P CA 0.365 63.447 63.100 -0.029 0.000 0.766 33 P CB 0.462 32.215 31.700 0.089 0.000 0.876 34 A N -1.184 121.593 122.820 -0.072 0.000 2.470 34 A HA 0.102 4.423 4.320 0.002 0.000 0.251 34 A C 0.822 178.373 177.584 -0.056 0.000 1.245 34 A CA -0.232 51.785 52.037 -0.034 0.000 0.932 34 A CB -0.421 18.576 19.000 -0.005 0.000 1.037 34 A HN 0.034 nan 8.150 nan 0.000 0.522 35 E N 1.143 121.268 120.200 -0.125 0.000 2.467 35 E HA 0.093 4.444 4.350 0.002 0.000 0.264 35 E C -0.418 176.111 176.600 -0.118 0.000 1.020 35 E CA 0.688 57.007 56.400 -0.135 0.000 0.945 35 E CB 0.422 29.997 29.700 -0.208 0.000 0.942 35 E HN 0.399 nan 8.360 nan 0.000 0.449 36 K N 2.039 122.387 120.400 -0.086 0.000 2.350 36 K HA 0.272 4.594 4.320 0.002 0.000 0.241 36 K C -1.106 175.437 176.600 -0.094 0.000 0.994 36 K CA -0.834 55.419 56.287 -0.057 0.000 0.839 36 K CB 0.925 33.464 32.500 0.065 0.000 1.244 36 K HN 0.329 nan 8.250 nan 0.000 0.443 37 Y N 1.603 121.906 120.300 0.004 0.000 2.511 37 Y HA -0.020 4.531 4.550 0.002 0.000 0.332 37 Y C 0.892 176.812 175.900 0.032 0.000 1.177 37 Y CA 0.239 58.345 58.100 0.010 0.000 1.422 37 Y CB 0.447 38.895 38.460 -0.020 0.000 1.271 37 Y HN 0.146 nan 8.280 nan 0.000 0.550 38 K N 4.638 125.177 120.400 0.232 0.000 2.366 38 K HA -0.004 4.318 4.320 0.002 0.000 0.279 38 K C -0.230 176.516 176.600 0.244 0.000 1.098 38 K CA 0.549 56.949 56.287 0.188 0.000 1.087 38 K CB 0.119 32.737 32.500 0.196 0.000 0.901 38 K HN 0.685 nan 8.250 nan 0.000 0.463 39 M N 3.286 122.985 119.600 0.165 0.000 2.876 39 M HA 0.040 4.522 4.480 0.002 0.000 0.367 39 M C -0.125 176.257 176.300 0.138 0.000 1.242 39 M CA -0.105 55.293 55.300 0.165 0.000 0.889 39 M CB 0.137 32.787 32.600 0.084 0.000 1.353 39 M HN 0.363 nan 8.290 nan 0.000 0.511 40 D N -1.715 118.737 120.400 0.087 0.000 2.623 40 D HA 0.141 4.782 4.640 0.002 0.000 0.252 40 D C 0.126 176.395 176.300 -0.052 0.000 1.294 40 D CA -0.223 53.786 54.000 0.014 0.000 0.824 40 D CB -0.331 40.456 40.800 -0.021 0.000 1.070 40 D HN 0.200 nan 8.370 nan 0.000 0.487 41 H N 0.296 119.373 119.070 0.011 0.000 2.703 41 H HA 0.314 4.871 4.556 0.002 0.000 0.377 41 H C 1.605 176.928 175.328 -0.008 0.000 1.392 41 H CA 0.067 56.117 56.048 0.004 0.000 1.458 41 H CB 1.114 30.880 29.762 0.006 0.000 1.529 41 H HN -0.178 nan 8.280 nan 0.000 0.619 42 R N 0.186 120.757 120.500 0.118 0.000 2.066 42 R HA 0.020 4.362 4.340 0.002 0.000 0.232 42 R C 0.320 176.635 176.300 0.025 0.000 1.131 42 R CA 1.136 57.265 56.100 0.048 0.000 0.955 42 R CB 0.130 30.450 30.300 0.034 0.000 0.851 42 R HN 0.465 nan 8.270 nan 0.000 0.432 43 R N -0.232 120.281 120.500 0.022 0.000 2.720 43 R HA 0.258 4.599 4.340 0.002 0.000 0.272 43 R C 0.975 177.233 176.300 -0.070 0.000 0.991 43 R CA -0.495 55.587 56.100 -0.030 0.000 1.010 43 R CB 1.286 31.567 30.300 -0.032 0.000 1.141 43 R HN -0.010 nan 8.270 nan 0.000 0.494 44 R N 0.012 120.408 120.500 -0.174 0.000 2.100 44 R HA 0.107 4.448 4.340 0.002 0.000 0.220 44 R C 0.211 176.284 176.300 -0.379 0.000 1.091 44 R CA 1.131 57.025 56.100 -0.345 0.000 0.986 44 R CB 0.314 30.237 30.300 -0.628 0.000 0.888 44 R HN 0.858 nan 8.270 nan 0.000 0.444 45 G N -0.407 108.254 108.800 -0.231 0.000 2.353 45 G HA2 0.001 3.963 3.960 0.002 0.000 0.424 45 G HA3 0.001 3.963 3.960 0.002 0.000 0.424 45 G C -1.447 173.529 174.900 0.127 0.000 1.320 45 G CA -0.853 44.245 45.100 -0.003 0.000 0.995 45 G HN 0.035 nan 8.290 nan 0.000 0.580 46 I N 1.215 121.920 120.570 0.225 0.000 2.519 46 I HA 0.566 4.738 4.170 0.002 0.000 0.287 46 I C 1.009 177.069 176.117 -0.094 0.000 1.047 46 I CA 0.263 61.644 61.300 0.134 0.000 1.381 46 I CB 1.676 39.818 38.000 0.238 0.000 1.417 46 I HN 1.065 nan 8.210 nan 0.000 0.540 47 A N 7.481 130.135 122.820 -0.278 0.000 2.293 47 A HA 0.647 4.968 4.320 0.002 0.000 0.312 47 A C -0.620 176.605 177.584 -0.598 0.000 1.309 47 A CA -0.528 51.065 52.037 -0.741 0.000 0.839 47 A CB 0.084 18.483 19.000 -1.002 0.000 1.155 47 A HN 0.644 nan 8.150 nan 0.000 0.501 48 L N 3.150 123.983 121.223 -0.651 0.000 2.326 48 L HA 0.500 4.841 4.340 0.002 0.000 0.278 48 L C -0.464 176.033 176.870 -0.620 0.000 1.092 48 L CA -0.129 54.400 54.840 -0.518 0.000 0.810 48 L CB 1.130 42.989 42.059 -0.334 0.000 1.153 48 L HN 0.549 nan 8.230 nan 0.000 0.439 49 I N 3.521 123.720 120.570 -0.620 0.000 2.468 49 I HA 0.235 4.407 4.170 0.002 0.000 0.285 49 I C -1.048 174.766 176.117 -0.505 0.000 1.039 49 I CA -0.298 60.712 61.300 -0.483 0.000 1.074 49 I CB 1.650 39.457 38.000 -0.321 0.000 1.228 49 I HN 0.387 nan 8.210 nan 0.000 0.436 50 F N 5.063 124.972 119.950 -0.068 0.000 2.303 50 F HA 0.274 4.803 4.527 0.002 0.000 0.368 50 F C 0.847 176.673 175.800 0.043 0.000 1.105 50 F CA -0.400 57.636 58.000 0.061 0.000 1.153 50 F CB 0.416 39.550 39.000 0.224 0.000 1.362 50 F HN 0.462 nan 8.300 nan 0.000 0.511 51 N N 3.589 122.302 118.700 0.023 0.000 2.444 51 N HA 0.110 4.851 4.740 0.002 0.000 0.271 51 N C -1.091 174.287 175.510 -0.219 0.000 1.069 51 N CA -0.308 52.733 53.050 -0.015 0.000 0.965 51 N CB 0.495 38.962 38.487 -0.032 0.000 1.092 51 N HN 0.574 nan 8.380 nan 0.000 0.476 52 H N 2.599 121.746 119.070 0.128 0.000 2.800 52 H HA 0.088 4.645 4.556 0.002 0.000 0.322 52 H C -0.002 175.272 175.328 -0.090 0.000 0.979 52 H CA -0.337 55.717 56.048 0.010 0.000 1.277 52 H CB 2.005 31.836 29.762 0.114 0.000 1.484 52 H HN 0.770 nan 8.280 nan 0.000 0.512 53 E N 2.788 122.928 120.200 -0.101 0.000 2.330 53 E HA 0.146 4.497 4.350 0.002 0.000 0.200 53 E C -0.080 176.441 176.600 -0.130 0.000 0.922 53 E CA 0.259 56.625 56.400 -0.057 0.000 0.935 53 E CB 0.953 30.646 29.700 -0.012 0.000 0.917 53 E HN 0.444 nan 8.360 nan 0.000 0.491 54 R N -0.749 119.545 120.500 -0.343 0.000 2.867 54 R HA 0.514 4.856 4.340 0.002 0.000 0.268 54 R C -1.440 174.434 176.300 -0.710 0.000 1.014 54 R CA -0.696 55.246 56.100 -0.263 0.000 0.946 54 R CB 1.540 31.855 30.300 0.027 0.000 1.208 54 R HN -0.111 nan 8.270 nan 0.000 0.477 55 F N -0.059 119.811 119.950 -0.134 0.000 2.626 55 F HA 0.378 4.906 4.527 0.002 0.000 0.311 55 F C -0.056 175.328 175.800 -0.693 0.000 1.088 55 F CA -1.018 56.682 58.000 -0.501 0.000 0.949 55 F CB 0.884 39.751 39.000 -0.221 0.000 1.322 55 F HN 0.363 nan 8.300 nan 0.000 0.461 56 F N 1.141 120.542 119.950 -0.915 0.000 2.657 56 F HA 0.028 4.557 4.527 0.003 0.000 0.354 56 F C 1.420 177.111 175.800 -0.182 0.000 1.148 56 F CA 0.407 58.131 58.000 -0.460 0.000 1.368 56 F CB 0.569 39.474 39.000 -0.158 0.000 1.036 56 F HN 0.701 nan 8.300 nan 0.000 0.619 57 W N 4.392 125.270 121.300 -0.704 0.000 2.436 57 W HA -0.097 4.564 4.660 0.002 0.000 0.284 57 W C 1.676 177.927 176.519 -0.447 0.000 1.225 57 W CA 1.333 58.363 57.345 -0.526 0.000 1.271 57 W CB -1.511 27.608 29.460 -0.568 0.000 1.114 57 W HN 0.840 nan 8.180 nan 0.000 0.559 58 H N -1.342 117.278 119.070 -0.750 0.000 2.551 58 H HA 0.089 4.646 4.556 0.002 0.000 0.266 58 H C 2.034 177.258 175.328 -0.174 0.000 0.964 58 H CA 0.438 56.245 56.048 -0.402 0.000 1.180 58 H CB 0.308 29.835 29.762 -0.392 0.000 1.408 58 H HN 0.219 nan 8.280 nan 0.000 0.563 59 L N 0.375 121.590 121.223 -0.014 0.000 2.376 59 L HA -0.073 4.268 4.340 0.002 0.000 0.219 59 L C 0.720 177.520 176.870 -0.116 0.000 1.133 59 L CA 1.183 56.027 54.840 0.006 0.000 0.816 59 L CB -0.530 41.552 42.059 0.039 0.000 0.933 59 L HN 0.210 nan 8.230 nan 0.000 0.449 60 T N 0.093 114.579 114.554 -0.113 0.000 3.882 60 T HA -0.195 4.157 4.350 0.002 0.000 0.366 60 T C 0.031 174.620 174.700 -0.185 0.000 0.760 60 T CA 0.233 62.261 62.100 -0.120 0.000 1.931 60 T CB -1.416 67.395 68.868 -0.094 0.000 1.807 60 T HN -0.100 nan 8.240 nan 0.000 0.790 61 L N 0.943 122.037 121.223 -0.215 0.000 2.331 61 L HA 0.638 4.980 4.340 0.002 0.000 0.275 61 L C -1.803 175.003 176.870 -0.107 0.000 1.022 61 L CA -2.532 52.105 54.840 -0.339 0.000 0.812 61 L CB 0.649 42.301 42.059 -0.678 0.000 1.257 61 L HN -0.043 nan 8.230 nan 0.000 0.435 62 P HA 0.170 nan 4.420 nan 0.000 0.271 62 P C -0.676 176.815 177.300 0.318 0.000 1.218 62 P CA -0.470 62.685 63.100 0.092 0.000 0.780 62 P CB 0.430 32.160 31.700 0.050 0.000 0.901 63 E N 1.980 122.319 120.200 0.231 0.000 2.415 63 E HA -0.003 4.348 4.350 0.002 0.000 0.263 63 E C 0.046 176.774 176.600 0.213 0.000 0.995 63 E CA 0.183 56.721 56.400 0.230 0.000 0.915 63 E CB 0.447 30.225 29.700 0.131 0.000 0.951 63 E HN 0.250 nan 8.360 nan 0.000 0.449 64 R N 2.284 122.903 120.500 0.198 0.000 3.657 64 R HA 0.115 4.457 4.340 0.002 0.000 0.220 64 R C 0.470 176.823 176.300 0.088 0.000 1.548 64 R CA -0.250 55.922 56.100 0.120 0.000 1.465 64 R CB -0.227 30.102 30.300 0.050 0.000 1.330 64 R HN 0.367 nan 8.270 nan 0.000 0.707 65 R N 0.799 121.349 120.500 0.084 0.000 2.522 65 R HA 0.265 4.607 4.340 0.002 0.000 0.284 65 R C 1.192 177.530 176.300 0.064 0.000 1.032 65 R CA 0.561 56.700 56.100 0.065 0.000 1.049 65 R CB -0.387 29.948 30.300 0.059 0.000 0.956 65 R HN 0.797 nan 8.270 nan 0.000 0.422 66 G N 0.450 109.284 108.800 0.057 0.000 2.179 66 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 66 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 66 G C 1.199 176.136 174.900 0.062 0.000 0.990 66 G CA 1.105 46.241 45.100 0.060 0.000 0.646 66 G HN 1.428 nan 8.290 nan 0.000 0.517 67 T N -0.851 113.739 114.554 0.060 0.000 3.118 67 T HA 0.085 4.437 4.350 0.002 0.000 0.260 67 T C 2.347 177.075 174.700 0.045 0.000 1.139 67 T CA 2.207 64.346 62.100 0.065 0.000 1.085 67 T CB -0.499 68.413 68.868 0.073 0.000 0.934 67 T HN 0.556 nan 8.240 nan 0.000 0.518 68 C N 0.911 120.230 119.300 0.031 0.000 2.505 68 C HA 0.425 4.887 4.460 0.002 0.000 0.279 68 C C 3.111 178.108 174.990 0.010 0.000 1.316 68 C CA 0.112 59.137 59.018 0.012 0.000 1.720 68 C CB -1.262 26.483 27.740 0.007 0.000 2.050 68 C HN 0.700 nan 8.230 nan 0.000 0.493 69 A N 1.712 124.545 122.820 0.021 0.000 1.915 69 A HA -0.304 4.017 4.320 0.002 0.000 0.220 69 A C 1.672 179.265 177.584 0.016 0.000 1.198 69 A CA 2.712 54.761 52.037 0.021 0.000 0.647 69 A CB -0.720 18.303 19.000 0.038 0.000 0.825 69 A HN 0.585 nan 8.150 nan 0.000 0.456 70 D N -1.220 119.199 120.400 0.031 0.000 2.091 70 D HA -0.119 4.522 4.640 0.002 0.000 0.199 70 D C 2.065 178.371 176.300 0.010 0.000 0.980 70 D CA 1.291 55.308 54.000 0.030 0.000 0.831 70 D CB -0.518 40.320 40.800 0.064 0.000 0.987 70 D HN 0.540 nan 8.370 nan 0.000 0.460 71 R N 0.788 121.293 120.500 0.008 0.000 2.143 71 R HA -0.200 4.141 4.340 0.002 0.000 0.239 71 R C 1.448 177.728 176.300 -0.033 0.000 1.126 71 R CA 2.184 58.273 56.100 -0.018 0.000 0.927 71 R CB -0.136 30.145 30.300 -0.031 0.000 0.860 71 R HN 0.071 nan 8.270 nan 0.000 0.433 72 D N -0.334 120.046 120.400 -0.033 0.000 2.117 72 D HA -0.115 4.526 4.640 0.002 0.000 0.198 72 D C 1.666 177.939 176.300 -0.044 0.000 0.982 72 D CA 1.125 55.101 54.000 -0.041 0.000 0.828 72 D CB -0.629 40.150 40.800 -0.035 0.000 0.967 72 D HN 0.299 nan 8.370 nan 0.000 0.464 73 N N 0.323 118.999 118.700 -0.040 0.000 2.021 73 N HA -0.130 4.612 4.740 0.002 0.000 0.198 73 N C 1.890 177.346 175.510 -0.089 0.000 1.041 73 N CA 0.898 53.912 53.050 -0.059 0.000 0.862 73 N CB -0.285 38.173 38.487 -0.049 0.000 1.048 73 N HN 0.088 nan 8.380 nan 0.000 0.427 74 L N -0.727 120.455 121.223 -0.069 0.000 2.083 74 L HA -0.172 4.170 4.340 0.002 0.000 0.209 74 L C 2.518 179.395 176.870 0.011 0.000 1.083 74 L CA 1.547 56.347 54.840 -0.066 0.000 0.752 74 L CB -0.686 41.417 42.059 0.073 0.000 0.899 74 L HN 0.403 nan 8.230 nan 0.000 0.433 75 T N -0.957 113.596 114.554 -0.000 0.000 2.904 75 T HA -0.167 4.185 4.350 0.002 0.000 0.267 75 T C 2.288 176.974 174.700 -0.024 0.000 1.059 75 T CA 1.526 63.626 62.100 -0.001 0.000 1.137 75 T CB -0.055 68.777 68.868 -0.060 0.000 0.879 75 T HN 0.351 nan 8.240 nan 0.000 0.467 76 R N 1.226 121.692 120.500 -0.058 0.000 2.073 76 R HA 0.103 4.444 4.340 0.002 0.000 0.234 76 R C 2.475 178.714 176.300 -0.101 0.000 1.134 76 R CA 1.910 57.969 56.100 -0.069 0.000 0.952 76 R CB -1.325 28.933 30.300 -0.071 0.000 0.850 76 R HN 0.414 nan 8.270 nan 0.000 0.433 77 R N -0.477 119.915 120.500 -0.180 0.000 2.075 77 R HA 0.132 4.473 4.340 0.002 0.000 0.232 77 R C 2.120 178.220 176.300 -0.335 0.000 1.126 77 R CA 1.557 57.479 56.100 -0.297 0.000 0.963 77 R CB -0.875 29.158 30.300 -0.444 0.000 0.858 77 R HN 0.604 nan 8.270 nan 0.000 0.435 78 F N -0.182 119.666 119.950 -0.170 0.000 2.259 78 F HA -0.082 4.447 4.527 0.003 0.000 0.298 78 F C 2.342 178.117 175.800 -0.042 0.000 1.088 78 F CA 0.898 58.782 58.000 -0.195 0.000 1.358 78 F CB -0.041 38.731 39.000 -0.381 0.000 1.040 78 F HN -0.045 nan 8.300 nan 0.000 0.505 79 S N -0.099 115.659 115.700 0.097 0.000 2.355 79 S HA -0.194 4.277 4.470 0.002 0.000 0.222 79 S C 1.525 176.140 174.600 0.025 0.000 1.031 79 S CA 1.400 59.633 58.200 0.056 0.000 0.993 79 S CB -0.380 62.824 63.200 0.006 0.000 0.859 79 S HN 0.302 nan 8.310 nan 0.000 0.453 80 D N 1.476 121.870 120.400 -0.011 0.000 2.203 80 D HA -0.106 4.535 4.640 0.002 0.000 0.199 80 D C 1.461 177.754 176.300 -0.013 0.000 0.997 80 D CA 0.907 54.892 54.000 -0.025 0.000 0.863 80 D CB -0.286 40.482 40.800 -0.053 0.000 0.928 80 D HN 0.343 nan 8.370 nan 0.000 0.458 81 L N -1.335 119.889 121.223 0.003 0.000 2.591 81 L HA 0.179 4.520 4.340 0.002 0.000 0.228 81 L C 1.656 178.489 176.870 -0.061 0.000 1.133 81 L CA 0.494 55.326 54.840 -0.013 0.000 0.880 81 L CB 0.124 42.143 42.059 -0.066 0.000 1.033 81 L HN 0.182 nan 8.230 nan 0.000 0.450 82 G N -0.801 107.978 108.800 -0.036 0.000 2.179 82 G HA2 -0.263 3.699 3.960 0.002 0.000 0.220 82 G HA3 -0.263 3.699 3.960 0.002 0.000 0.220 82 G C 0.161 174.975 174.900 -0.144 0.000 0.990 82 G CA -0.636 44.403 45.100 -0.102 0.000 0.646 82 G HN 0.108 nan 8.290 nan 0.000 0.517 83 F N 2.165 122.055 119.950 -0.100 0.000 2.506 83 F HA 0.402 4.931 4.527 0.002 0.000 0.351 83 F C 1.211 176.943 175.800 -0.114 0.000 1.136 83 F CA 0.173 58.093 58.000 -0.133 0.000 1.298 83 F CB 0.580 39.462 39.000 -0.197 0.000 1.145 83 F HN 0.132 nan 8.300 nan 0.000 0.593 84 E N 2.276 122.523 120.200 0.078 0.000 1.996 84 E HA 0.266 4.617 4.350 0.002 0.000 0.280 84 E C -0.900 175.679 176.600 -0.036 0.000 1.092 84 E CA -0.481 55.924 56.400 0.008 0.000 0.862 84 E CB 0.733 30.428 29.700 -0.008 0.000 1.066 84 E HN 0.211 nan 8.360 nan 0.000 0.396 85 V N 4.128 123.999 119.914 -0.072 0.000 2.530 85 V HA 0.112 4.233 4.120 0.002 0.000 0.282 85 V C 0.201 176.168 176.094 -0.212 0.000 1.048 85 V CA -0.276 61.925 62.300 -0.165 0.000 0.997 85 V CB 0.657 32.400 31.823 -0.132 0.000 0.987 85 V HN 0.583 nan 8.190 nan 0.000 0.477 86 K N 4.025 124.246 120.400 -0.298 0.000 2.535 86 K HA 0.529 4.851 4.320 0.002 0.000 0.253 86 K C -1.163 175.057 176.600 -0.634 0.000 0.953 86 K CA -0.422 55.607 56.287 -0.429 0.000 0.863 86 K CB 1.509 33.806 32.500 -0.338 0.000 1.111 86 K HN 0.685 nan 8.250 nan 0.000 0.431 87 C N 2.337 121.245 119.300 -0.655 0.000 2.370 87 C HA 0.608 5.069 4.460 0.002 0.000 0.354 87 C C -0.381 174.059 174.990 -0.917 0.000 1.218 87 C CA -0.853 57.796 59.018 -0.616 0.000 2.154 87 C CB -0.718 26.815 27.740 -0.345 0.000 2.391 87 C HN 0.636 nan 8.230 nan 0.000 0.540 88 F N 1.782 121.586 119.950 -0.244 0.000 2.561 88 F HA 0.401 4.930 4.527 0.002 0.000 0.313 88 F C 0.050 175.780 175.800 -0.115 0.000 1.126 88 F CA -0.612 57.307 58.000 -0.134 0.000 0.918 88 F CB 1.151 40.109 39.000 -0.071 0.000 1.199 88 F HN 0.524 nan 8.300 nan 0.000 0.444 89 N N 3.261 122.004 118.700 0.071 0.000 2.392 89 N HA 0.215 4.956 4.740 0.002 0.000 0.283 89 N C -1.156 174.322 175.510 -0.054 0.000 1.003 89 N CA -0.466 52.555 53.050 -0.048 0.000 0.892 89 N CB 1.725 40.184 38.487 -0.046 0.000 1.193 89 N HN 0.627 nan 8.380 nan 0.000 0.487 90 D N 0.999 121.282 120.400 -0.195 0.000 2.699 90 D HA -0.160 4.482 4.640 0.002 0.000 0.239 90 D C -0.104 176.270 176.300 0.124 0.000 1.136 90 D CA 0.760 54.772 54.000 0.019 0.000 0.668 90 D CB -0.940 39.894 40.800 0.058 0.000 1.060 90 D HN 0.480 nan 8.370 nan 0.000 0.429 91 L N -0.159 121.185 121.223 0.201 0.000 2.397 91 L HA 0.167 4.509 4.340 0.002 0.000 0.271 91 L C 1.426 178.470 176.870 0.290 0.000 1.148 91 L CA 0.018 54.984 54.840 0.210 0.000 0.825 91 L CB 0.535 42.719 42.059 0.209 0.000 1.117 91 L HN -0.204 nan 8.230 nan 0.000 0.456 92 K N 1.049 121.546 120.400 0.161 0.000 2.168 92 K HA 0.103 4.424 4.320 0.002 0.000 0.258 92 K C 1.111 177.786 176.600 0.125 0.000 1.010 92 K CA -0.599 55.791 56.287 0.172 0.000 0.929 92 K CB 1.280 33.828 32.500 0.079 0.000 0.998 92 K HN 0.313 nan 8.250 nan 0.000 0.479 93 V N 1.686 121.662 119.914 0.103 0.000 2.277 93 V HA -0.354 3.767 4.120 0.002 0.000 0.255 93 V C 2.185 178.297 176.094 0.029 0.000 1.074 93 V CA 2.285 64.615 62.300 0.050 0.000 1.058 93 V CB -0.503 31.333 31.823 0.021 0.000 0.656 93 V HN 0.842 nan 8.190 nan 0.000 0.449 94 E N -0.738 119.474 120.200 0.021 0.000 2.072 94 E HA -0.205 4.146 4.350 0.002 0.000 0.190 94 E C 2.225 178.830 176.600 0.008 0.000 0.982 94 E CA 1.232 57.635 56.400 0.006 0.000 0.803 94 E CB -0.054 29.644 29.700 -0.003 0.000 0.755 94 E HN 0.730 nan 8.360 nan 0.000 0.453 95 E N 0.529 120.737 120.200 0.014 0.000 2.077 95 E HA -0.209 4.142 4.350 0.002 0.000 0.193 95 E C 2.274 178.873 176.600 -0.001 0.000 0.989 95 E CA 0.945 57.347 56.400 0.003 0.000 0.800 95 E CB -0.140 29.566 29.700 0.008 0.000 0.746 95 E HN 0.290 nan 8.360 nan 0.000 0.452 96 L N 0.659 121.899 121.223 0.029 0.000 2.017 96 L HA -0.188 4.153 4.340 0.002 0.000 0.208 96 L C 2.297 179.178 176.870 0.018 0.000 1.073 96 L CA 0.762 55.613 54.840 0.019 0.000 0.745 96 L CB -0.058 42.001 42.059 0.001 0.000 0.894 96 L HN 0.137 nan 8.230 nan 0.000 0.432 97 L N -0.699 120.538 121.223 0.023 0.000 2.083 97 L HA -0.236 4.105 4.340 0.002 0.000 0.209 97 L C 2.285 179.200 176.870 0.075 0.000 1.083 97 L CA 1.486 56.352 54.840 0.044 0.000 0.752 97 L CB -0.852 41.216 42.059 0.015 0.000 0.899 97 L HN 0.225 nan 8.230 nan 0.000 0.433 98 L N -0.831 120.421 121.223 0.048 0.000 2.017 98 L HA -0.190 4.151 4.340 0.002 0.000 0.208 98 L C 2.523 179.453 176.870 0.101 0.000 1.073 98 L CA 1.631 56.511 54.840 0.066 0.000 0.745 98 L CB -1.185 40.890 42.059 0.027 0.000 0.894 98 L HN 0.225 nan 8.230 nan 0.000 0.432 99 K N -0.500 119.925 120.400 0.042 0.000 2.026 99 K HA -0.102 4.219 4.320 0.002 0.000 0.208 99 K C 2.162 178.865 176.600 0.172 0.000 1.048 99 K CA 1.245 57.541 56.287 0.014 0.000 0.929 99 K CB -0.531 31.826 32.500 -0.239 0.000 0.713 99 K HN 0.287 nan 8.250 nan 0.000 0.439 100 I N 0.697 121.422 120.570 0.258 0.000 2.617 100 I HA -0.215 3.956 4.170 0.002 0.000 0.256 100 I C 2.481 178.753 176.117 0.258 0.000 1.167 100 I CA 0.843 62.372 61.300 0.382 0.000 1.469 100 I CB -0.048 38.231 38.000 0.466 0.000 1.098 100 I HN 0.283 nan 8.210 nan 0.000 0.436 101 H N 0.758 119.884 119.070 0.092 0.000 2.428 101 H HA -0.186 4.372 4.556 0.002 0.000 0.296 101 H C 1.887 177.231 175.328 0.027 0.000 1.062 101 H CA 1.600 57.656 56.048 0.013 0.000 1.350 101 H CB 0.207 29.968 29.762 -0.003 0.000 1.403 101 H HN 0.488 nan 8.280 nan 0.000 0.533 102 E N 0.390 120.600 120.200 0.016 0.000 2.150 102 E HA -0.083 4.268 4.350 0.002 0.000 0.193 102 E C 2.043 178.635 176.600 -0.015 0.000 0.985 102 E CA 0.893 57.279 56.400 -0.023 0.000 0.814 102 E CB 0.288 30.031 29.700 0.072 0.000 0.752 102 E HN 0.284 nan 8.360 nan 0.000 0.466 103 V N 0.880 120.848 119.914 0.090 0.000 2.878 103 V HA -0.128 3.993 4.120 0.002 0.000 0.250 103 V C 2.294 178.502 176.094 0.190 0.000 1.075 103 V CA 1.457 63.869 62.300 0.187 0.000 1.096 103 V CB 0.226 32.268 31.823 0.365 0.000 0.724 103 V HN 0.384 nan 8.190 nan 0.000 0.467 104 S N 0.340 116.030 115.700 -0.017 0.000 2.522 104 S HA -0.108 4.363 4.470 0.002 0.000 0.227 104 S C 1.712 176.194 174.600 -0.196 0.000 0.986 104 S CA 1.154 59.202 58.200 -0.254 0.000 0.929 104 S CB -0.342 62.432 63.200 -0.710 0.000 0.769 104 S HN 0.704 nan 8.310 nan 0.000 0.529 105 T N -0.433 113.998 114.554 -0.204 0.000 3.001 105 T HA 0.320 4.671 4.350 0.002 0.000 0.251 105 T C 0.738 175.387 174.700 -0.084 0.000 1.040 105 T CA 0.238 62.234 62.100 -0.173 0.000 0.985 105 T CB -0.620 68.080 68.868 -0.280 0.000 1.011 105 T HN 0.493 nan 8.240 nan 0.000 0.509 106 V N 0.948 120.813 119.914 -0.082 0.000 3.237 106 V HA 0.485 4.606 4.120 0.002 0.000 0.305 106 V C 0.453 176.468 176.094 -0.133 0.000 1.096 106 V CA -0.846 61.385 62.300 -0.115 0.000 1.130 106 V CB 0.948 32.669 31.823 -0.170 0.000 1.048 106 V HN 0.295 nan 8.190 nan 0.000 0.484 107 S N 1.596 117.218 115.700 -0.131 0.000 2.505 107 S HA 0.272 4.744 4.470 0.002 0.000 0.276 107 S C 0.479 174.955 174.600 -0.207 0.000 1.274 107 S CA -0.362 57.786 58.200 -0.086 0.000 1.053 107 S CB -0.356 62.821 63.200 -0.038 0.000 0.919 107 S HN 0.944 nan 8.310 nan 0.000 0.490 108 H N 4.139 123.207 119.070 -0.003 0.000 2.507 108 H HA 0.257 4.814 4.556 0.002 0.000 0.294 108 H C 1.721 177.032 175.328 -0.030 0.000 1.064 108 H CA 0.416 56.455 56.048 -0.015 0.000 1.138 108 H CB 0.094 29.842 29.762 -0.023 0.000 1.515 108 H HN 0.734 nan 8.280 nan 0.000 0.547 109 A N 1.533 124.391 122.820 0.064 0.000 1.908 109 A HA -0.190 4.131 4.320 0.002 0.000 0.218 109 A C 1.386 179.015 177.584 0.076 0.000 1.181 109 A CA 1.832 53.908 52.037 0.064 0.000 0.627 109 A CB -0.166 18.869 19.000 0.058 0.000 0.818 109 A HN 0.355 nan 8.150 nan 0.000 0.445 110 D N -0.815 119.621 120.400 0.060 0.000 2.894 110 D HA 0.544 5.185 4.640 0.002 0.000 0.248 110 D C -0.039 176.288 176.300 0.044 0.000 1.291 110 D CA 0.431 54.494 54.000 0.105 0.000 0.840 110 D CB -0.302 40.549 40.800 0.085 0.000 1.044 110 D HN 0.382 nan 8.370 nan 0.000 0.484 111 A N -0.164 122.613 122.820 -0.072 0.000 2.384 111 A HA 0.498 4.820 4.320 0.002 0.000 0.312 111 A C 0.363 177.720 177.584 -0.379 0.000 1.113 111 A CA -0.683 51.284 52.037 -0.116 0.000 0.779 111 A CB 1.607 20.615 19.000 0.012 0.000 1.307 111 A HN -0.089 nan 8.150 nan 0.000 0.436 112 D N -0.381 119.879 120.400 -0.233 0.000 2.106 112 D HA 0.065 4.706 4.640 0.002 0.000 0.203 112 D C 1.009 177.200 176.300 -0.182 0.000 0.977 112 D CA 2.255 56.131 54.000 -0.207 0.000 0.844 112 D CB -0.075 40.697 40.800 -0.046 0.000 1.002 112 D HN 0.822 nan 8.370 nan 0.000 0.461 113 C N -2.321 116.920 119.300 -0.100 0.000 3.275 113 C HA 0.792 5.254 4.460 0.002 0.000 0.373 113 C C -1.369 173.657 174.990 0.060 0.000 1.934 113 C CA -1.292 57.689 59.018 -0.061 0.000 1.228 113 C CB 1.075 28.797 27.740 -0.031 0.000 2.317 113 C HN 0.155 nan 8.230 nan 0.000 0.437 114 F N 0.668 120.511 119.950 -0.178 0.000 2.607 114 F HA 0.711 5.240 4.527 0.003 0.000 0.322 114 F C -1.120 174.422 175.800 -0.429 0.000 1.176 114 F CA -0.566 57.273 58.000 -0.268 0.000 0.977 114 F CB 1.528 40.265 39.000 -0.438 0.000 1.242 114 F HN 0.662 nan 8.300 nan 0.000 0.465 115 V N 5.416 124.582 119.914 -1.246 0.000 2.547 115 V HA 0.582 4.703 4.120 0.002 0.000 0.299 115 V C -0.797 174.259 176.094 -1.729 0.000 1.040 115 V CA -0.697 60.782 62.300 -1.368 0.000 0.913 115 V CB 1.625 32.559 31.823 -1.482 0.000 0.992 115 V HN 0.971 nan 8.190 nan 0.000 0.449 116 C N 4.871 123.340 119.300 -1.385 0.000 2.608 116 C HA 0.821 5.283 4.460 0.002 0.000 0.325 116 C C -0.892 173.717 174.990 -0.634 0.000 1.147 116 C CA -0.188 58.195 59.018 -1.058 0.000 1.359 116 C CB 1.003 28.101 27.740 -1.070 0.000 1.912 116 C HN 0.713 nan 8.230 nan 0.000 0.466 117 V N 5.551 125.153 119.914 -0.520 0.000 2.588 117 V HA 0.616 4.738 4.120 0.002 0.000 0.304 117 V C -0.918 175.009 176.094 -0.278 0.000 1.042 117 V CA -0.309 61.825 62.300 -0.276 0.000 0.877 117 V CB 1.747 33.443 31.823 -0.211 0.000 0.996 117 V HN 0.731 nan 8.190 nan 0.000 0.425 118 F N 4.683 124.801 119.950 0.280 0.000 2.467 118 F HA 0.664 5.192 4.527 0.002 0.000 0.336 118 F C -0.061 175.914 175.800 0.291 0.000 1.123 118 F CA -0.700 57.509 58.000 0.348 0.000 0.964 118 F CB 1.665 40.856 39.000 0.317 0.000 1.136 118 F HN 0.161 nan 8.300 nan 0.000 0.447 119 L N 3.556 125.069 121.223 0.483 0.000 2.384 119 L HA 0.575 4.916 4.340 0.002 0.000 0.261 119 L C -0.179 176.935 176.870 0.407 0.000 1.024 119 L CA -0.128 54.926 54.840 0.357 0.000 0.899 119 L CB 1.100 43.302 42.059 0.239 0.000 1.243 119 L HN 0.706 nan 8.230 nan 0.000 0.449 120 S N 0.004 115.912 115.700 0.346 0.000 2.800 120 S HA 0.554 5.025 4.470 0.002 0.000 0.293 120 S C -1.161 173.521 174.600 0.137 0.000 1.209 120 S CA -0.612 57.783 58.200 0.325 0.000 0.884 120 S CB 1.330 64.743 63.200 0.355 0.000 1.244 120 S HN 0.540 nan 8.310 nan 0.000 0.540 121 H N -0.271 118.930 119.070 0.219 0.000 2.517 121 H HA 0.731 5.288 4.556 0.002 0.000 0.346 121 H C 0.471 175.909 175.328 0.183 0.000 1.222 121 H CA 0.227 56.306 56.048 0.051 0.000 1.314 121 H CB 1.114 30.700 29.762 -0.293 0.000 1.609 121 H HN 0.899 nan 8.280 nan 0.000 0.571 122 G N -0.766 108.210 108.800 0.294 0.000 2.601 122 G HA2 0.431 4.392 3.960 0.002 0.000 0.291 122 G HA3 0.431 4.392 3.960 0.002 0.000 0.291 122 G C -1.525 173.436 174.900 0.102 0.000 1.456 122 G CA -0.536 44.692 45.100 0.214 0.000 0.804 122 G HN 0.569 nan 8.290 nan 0.000 0.499 123 E N -0.813 119.398 120.200 0.018 0.000 2.366 123 E HA 0.747 5.099 4.350 0.002 0.000 0.278 123 E C 0.883 177.340 176.600 -0.237 0.000 0.923 123 E CA 0.609 56.959 56.400 -0.084 0.000 0.761 123 E CB 0.893 30.584 29.700 -0.014 0.000 1.231 123 E HN 2.741 nan 8.360 nan 0.000 0.443 124 G N 2.889 111.355 108.800 -0.557 0.000 2.665 124 G HA2 -0.413 3.549 3.960 0.002 0.000 0.326 124 G HA3 -0.413 3.549 3.960 0.002 0.000 0.326 124 G C 0.465 174.866 174.900 -0.832 0.000 1.231 124 G CA 0.760 45.184 45.100 -1.127 0.000 0.992 124 G HN 1.606 nan 8.290 nan 0.000 0.549 125 N N 0.892 119.278 118.700 -0.522 0.000 2.610 125 N HA 0.344 5.086 4.740 0.002 0.000 0.309 125 N C -0.606 174.545 175.510 -0.598 0.000 1.536 125 N CA -0.217 52.584 53.050 -0.415 0.000 0.954 125 N CB 0.463 38.807 38.487 -0.238 0.000 1.310 125 N HN 0.688 nan 8.380 nan 0.000 0.502 126 H N 0.802 119.738 119.070 -0.224 0.000 2.637 126 H HA 0.530 5.087 4.556 0.002 0.000 0.363 126 H C 0.034 175.209 175.328 -0.255 0.000 1.131 126 H CA -0.827 55.066 56.048 -0.258 0.000 1.183 126 H CB 2.143 31.711 29.762 -0.323 0.000 1.637 126 H HN 0.188 nan 8.280 nan 0.000 0.531 127 I N -0.925 119.545 120.570 -0.167 0.000 2.863 127 I HA 0.452 4.623 4.170 0.002 0.000 0.311 127 I C -1.004 174.995 176.117 -0.198 0.000 1.026 127 I CA -1.109 60.107 61.300 -0.140 0.000 1.077 127 I CB 1.619 39.479 38.000 -0.233 0.000 1.262 127 I HN 0.437 nan 8.210 nan 0.000 0.461 128 Y N 1.988 122.251 120.300 -0.061 0.000 2.328 128 Y HA 0.616 5.168 4.550 0.003 0.000 0.337 128 Y C 0.821 176.624 175.900 -0.162 0.000 1.008 128 Y CA -0.191 57.882 58.100 -0.045 0.000 1.129 128 Y CB 1.807 40.260 38.460 -0.011 0.000 1.185 128 Y HN 0.766 nan 8.280 nan 0.000 0.476 129 A N 2.688 125.530 122.820 0.036 0.000 2.260 129 A HA 0.062 4.384 4.320 0.002 0.000 0.278 129 A C 0.930 178.704 177.584 0.316 0.000 1.269 129 A CA -0.241 51.817 52.037 0.035 0.000 0.824 129 A CB -0.163 18.933 19.000 0.161 0.000 1.238 129 A HN 0.933 nan 8.150 nan 0.000 0.507 130 Y N 0.078 120.547 120.300 0.281 0.000 2.241 130 Y HA -0.251 4.301 4.550 0.002 0.000 0.286 130 Y C 1.599 177.717 175.900 0.364 0.000 1.166 130 Y CA 2.854 61.122 58.100 0.280 0.000 1.203 130 Y CB 0.196 38.762 38.460 0.176 0.000 0.977 130 Y HN 0.721 nan 8.280 nan 0.000 0.529 131 D N -1.362 119.262 120.400 0.373 0.000 2.489 131 D HA 0.347 4.989 4.640 0.002 0.000 0.231 131 D C 0.395 176.813 176.300 0.196 0.000 1.114 131 D CA 0.757 54.895 54.000 0.231 0.000 0.842 131 D CB -0.021 40.859 40.800 0.133 0.000 1.133 131 D HN 0.255 nan 8.370 nan 0.000 0.506 132 A N 0.142 123.084 122.820 0.202 0.000 2.557 132 A HA 0.595 4.916 4.320 0.002 0.000 0.292 132 A C -1.465 176.077 177.584 -0.070 0.000 1.139 132 A CA -0.965 51.130 52.037 0.097 0.000 0.665 132 A CB 1.172 20.179 19.000 0.012 0.000 1.285 132 A HN 0.103 nan 8.150 nan 0.000 0.433 133 K N 0.352 120.543 120.400 -0.349 0.000 2.130 133 K HA 0.800 5.122 4.320 0.002 0.000 0.268 133 K C -1.065 175.367 176.600 -0.280 0.000 0.983 133 K CA -0.279 55.652 56.287 -0.593 0.000 0.893 133 K CB 1.235 33.185 32.500 -0.917 0.000 1.066 133 K HN 0.507 nan 8.250 nan 0.000 0.450 134 I N 1.604 122.064 120.570 -0.183 0.000 2.569 134 I HA 0.171 4.342 4.170 0.002 0.000 0.296 134 I C -0.188 175.937 176.117 0.014 0.000 1.028 134 I CA -1.250 60.011 61.300 -0.065 0.000 1.082 134 I CB 2.073 40.021 38.000 -0.087 0.000 1.264 134 I HN 0.745 nan 8.210 nan 0.000 0.429 135 E N 4.982 125.226 120.200 0.073 0.000 2.313 135 E HA 0.287 4.639 4.350 0.002 0.000 0.276 135 E C 0.386 176.888 176.600 -0.163 0.000 1.031 135 E CA -0.521 55.809 56.400 -0.117 0.000 0.857 135 E CB 1.761 31.343 29.700 -0.197 0.000 1.040 135 E HN 0.546 nan 8.360 nan 0.000 0.408 136 I N 1.828 122.263 120.570 -0.224 0.000 2.163 136 I HA -0.335 3.836 4.170 0.002 0.000 0.243 136 I C 2.564 178.587 176.117 -0.156 0.000 1.085 136 I CA 1.318 62.493 61.300 -0.207 0.000 1.347 136 I CB -0.422 37.464 38.000 -0.189 0.000 1.044 136 I HN 0.660 nan 8.210 nan 0.000 0.408 137 Q N 0.552 120.264 119.800 -0.148 0.000 2.234 137 Q HA -0.218 4.124 4.340 0.002 0.000 0.206 137 Q C 2.002 177.955 176.000 -0.078 0.000 0.980 137 Q CA 2.162 57.889 55.803 -0.127 0.000 0.869 137 Q CB -1.505 27.160 28.738 -0.122 0.000 0.912 137 Q HN 0.639 nan 8.270 nan 0.000 0.436 138 T N -0.977 113.541 114.554 -0.058 0.000 2.867 138 T HA -0.028 4.324 4.350 0.002 0.000 0.268 138 T C 2.060 176.781 174.700 0.034 0.000 1.057 138 T CA 0.817 62.906 62.100 -0.018 0.000 1.136 138 T CB -0.327 68.531 68.868 -0.016 0.000 0.874 138 T HN 0.209 nan 8.240 nan 0.000 0.466 139 L N 1.577 122.830 121.223 0.049 0.000 2.007 139 L HA 0.006 4.347 4.340 0.002 0.000 0.205 139 L C 3.386 180.443 176.870 0.313 0.000 1.073 139 L CA 1.744 56.701 54.840 0.194 0.000 0.744 139 L CB -1.280 40.894 42.059 0.192 0.000 0.898 139 L HN 0.443 nan 8.230 nan 0.000 0.435 140 T N -2.580 112.015 114.554 0.067 0.000 2.881 140 T HA -0.116 4.236 4.350 0.002 0.000 0.270 140 T C 1.926 176.800 174.700 0.290 0.000 1.068 140 T CA 0.996 63.110 62.100 0.024 0.000 1.131 140 T CB -0.992 67.614 68.868 -0.438 0.000 0.871 140 T HN 0.413 nan 8.240 nan 0.000 0.479 141 G N 1.540 110.403 108.800 0.105 0.000 2.450 141 G HA2 -0.081 3.880 3.960 0.002 0.000 0.220 141 G HA3 -0.081 3.880 3.960 0.002 0.000 0.220 141 G C 1.254 176.206 174.900 0.086 0.000 1.130 141 G CA 0.486 45.623 45.100 0.061 0.000 0.760 141 G HN 0.449 nan 8.290 nan 0.000 0.557 142 L N -0.312 120.944 121.223 0.056 0.000 2.642 142 L HA 0.184 4.526 4.340 0.002 0.000 0.236 142 L C 1.157 177.711 176.870 -0.527 0.000 1.169 142 L CA 0.814 55.493 54.840 -0.268 0.000 0.851 142 L CB -0.820 40.970 42.059 -0.448 0.000 0.968 142 L HN 0.278 nan 8.230 nan 0.000 0.453 143 F N -1.954 118.077 119.950 0.135 0.000 2.781 143 F HA 0.225 4.753 4.527 0.002 0.000 0.322 143 F C 1.140 177.067 175.800 0.212 0.000 1.108 143 F CA -0.719 57.343 58.000 0.104 0.000 1.179 143 F CB 0.064 39.135 39.000 0.118 0.000 1.072 143 F HN -0.219 nan 8.300 nan 0.000 0.545 144 K N 0.384 120.993 120.400 0.349 0.000 2.276 144 K HA 0.205 4.526 4.320 0.002 0.000 0.259 144 K C 1.514 178.175 176.600 0.102 0.000 1.001 144 K CA 0.394 56.846 56.287 0.276 0.000 0.927 144 K CB 0.562 33.146 32.500 0.140 0.000 0.969 144 K HN 0.224 nan 8.250 nan 0.000 0.490 145 G N 2.215 111.071 108.800 0.093 0.000 2.562 145 G HA2 -0.370 3.592 3.960 0.002 0.000 0.223 145 G HA3 -0.370 3.592 3.960 0.002 0.000 0.223 145 G C 1.160 175.986 174.900 -0.122 0.000 1.102 145 G CA 1.604 46.708 45.100 0.006 0.000 0.742 145 G HN 0.959 nan 8.290 nan 0.000 0.587 146 D N 1.236 121.588 120.400 -0.080 0.000 2.120 146 D HA -0.113 4.529 4.640 0.002 0.000 0.191 146 D C 1.866 178.003 176.300 -0.272 0.000 0.994 146 D CA 2.420 56.349 54.000 -0.118 0.000 0.838 146 D CB -0.520 40.252 40.800 -0.047 0.000 0.976 146 D HN 0.406 nan 8.370 nan 0.000 0.447 147 K N -0.794 119.476 120.400 -0.216 0.000 2.593 147 K HA 0.469 4.791 4.320 0.002 0.000 0.208 147 K C 0.190 176.641 176.600 -0.248 0.000 1.051 147 K CA -0.058 56.103 56.287 -0.210 0.000 1.111 147 K CB -0.726 31.702 32.500 -0.121 0.000 0.849 147 K HN 0.411 nan 8.250 nan 0.000 0.479 148 C N 0.770 119.879 119.300 -0.319 0.000 3.280 148 C HA 0.385 4.847 4.460 0.002 0.000 0.334 148 C C 0.843 175.735 174.990 -0.163 0.000 0.977 148 C CA -0.702 58.198 59.018 -0.195 0.000 1.264 148 C CB -1.233 26.418 27.740 -0.149 0.000 1.688 148 C HN 0.786 nan 8.230 nan 0.000 0.592 149 H N 0.810 119.893 119.070 0.022 0.000 2.428 149 H HA -0.081 4.477 4.556 0.003 0.000 0.296 149 H C 2.253 177.604 175.328 0.039 0.000 1.062 149 H CA 2.025 58.093 56.048 0.034 0.000 1.350 149 H CB 0.317 30.097 29.762 0.031 0.000 1.403 149 H HN 0.671 nan 8.280 nan 0.000 0.533 150 S N 0.489 116.287 115.700 0.162 0.000 2.419 150 S HA -0.085 4.386 4.470 0.002 0.000 0.233 150 S C 1.837 176.482 174.600 0.075 0.000 1.016 150 S CA 0.838 59.114 58.200 0.127 0.000 0.974 150 S CB -0.159 63.132 63.200 0.153 0.000 0.786 150 S HN 0.337 nan 8.310 nan 0.000 0.492 151 L N 2.236 123.473 121.223 0.024 0.000 2.567 151 L HA 0.212 4.553 4.340 0.002 0.000 0.225 151 L C 0.740 177.602 176.870 -0.013 0.000 1.119 151 L CA -0.200 54.612 54.840 -0.047 0.000 0.871 151 L CB -0.089 41.881 42.059 -0.148 0.000 1.036 151 L HN 0.299 nan 8.230 nan 0.000 0.459 152 V N -0.955 118.983 119.914 0.039 0.000 2.720 152 V HA 0.279 4.400 4.120 0.002 0.000 0.307 152 V C 1.295 177.435 176.094 0.077 0.000 1.071 152 V CA 0.368 62.709 62.300 0.069 0.000 1.199 152 V CB 0.055 31.937 31.823 0.098 0.000 0.900 152 V HN 0.571 nan 8.190 nan 0.000 0.494 153 G N 2.890 111.752 108.800 0.103 0.000 2.184 153 G HA2 -0.246 3.715 3.960 0.002 0.000 0.264 153 G HA3 -0.246 3.715 3.960 0.002 0.000 0.264 153 G C 0.126 175.112 174.900 0.143 0.000 0.975 153 G CA 0.612 45.804 45.100 0.154 0.000 0.642 153 G HN 0.969 nan 8.290 nan 0.000 0.536 154 K N 0.687 121.082 120.400 -0.008 0.000 2.259 154 K HA 0.530 4.851 4.320 0.002 0.000 0.252 154 K C -2.796 173.592 176.600 -0.353 0.000 0.936 154 K CA -2.361 53.820 56.287 -0.176 0.000 0.810 154 K CB 2.238 34.649 32.500 -0.148 0.000 1.143 154 K HN -0.100 nan 8.250 nan 0.000 0.427 155 P HA -0.019 nan 4.420 nan 0.000 0.264 155 P C -1.264 175.844 177.300 -0.319 0.000 1.193 155 P CA 0.122 62.897 63.100 -0.543 0.000 0.763 155 P CB 0.356 31.713 31.700 -0.571 0.000 0.810 156 K N 3.479 123.681 120.400 -0.330 0.000 2.483 156 K HA 0.479 4.800 4.320 0.002 0.000 0.256 156 K C -0.744 175.733 176.600 -0.204 0.000 0.961 156 K CA -0.538 55.539 56.287 -0.350 0.000 0.873 156 K CB 1.023 33.088 32.500 -0.725 0.000 1.107 156 K HN 0.285 nan 8.250 nan 0.000 0.432 157 I N 3.641 124.057 120.570 -0.256 0.000 2.330 157 I HA 0.306 4.477 4.170 0.002 0.000 0.289 157 I C -0.855 175.084 176.117 -0.297 0.000 1.001 157 I CA -0.291 60.938 61.300 -0.119 0.000 1.193 157 I CB 0.494 38.443 38.000 -0.085 0.000 1.345 157 I HN 0.394 nan 8.210 nan 0.000 0.461 158 F N 6.754 126.719 119.950 0.025 0.000 2.411 158 F HA 0.537 5.065 4.527 0.002 0.000 0.352 158 F C 0.180 175.998 175.800 0.029 0.000 1.123 158 F CA -0.478 57.548 58.000 0.043 0.000 1.044 158 F CB 1.087 40.188 39.000 0.169 0.000 1.135 158 F HN 0.208 nan 8.300 nan 0.000 0.461 159 I N 5.637 126.299 120.570 0.154 0.000 2.354 159 I HA 0.291 4.463 4.170 0.002 0.000 0.286 159 I C -0.730 175.542 176.117 0.260 0.000 1.007 159 I CA -0.479 60.927 61.300 0.177 0.000 1.167 159 I CB 0.832 38.931 38.000 0.166 0.000 1.320 159 I HN 0.315 nan 8.210 nan 0.000 0.458 160 I N 6.240 126.938 120.570 0.213 0.000 2.307 160 I HA 0.183 4.354 4.170 0.002 0.000 0.289 160 I C 0.077 176.386 176.117 0.320 0.000 1.021 160 I CA -0.504 60.981 61.300 0.309 0.000 1.224 160 I CB 1.122 39.287 38.000 0.275 0.000 1.376 160 I HN 0.586 nan 8.210 nan 0.000 0.470 161 Q N 6.329 126.337 119.800 0.347 0.000 2.655 161 Q HA 0.636 4.978 4.340 0.002 0.000 0.228 161 Q C -1.153 175.008 176.000 0.268 0.000 1.186 161 Q CA -0.368 55.625 55.803 0.316 0.000 1.004 161 Q CB 0.799 29.742 28.738 0.341 0.000 1.242 161 Q HN 0.699 nan 8.270 nan 0.000 0.558 162 A N 2.057 125.020 122.820 0.238 0.000 2.530 162 A HA 0.865 5.186 4.320 0.002 0.000 0.279 162 A C -1.073 176.609 177.584 0.164 0.000 1.109 162 A CA 0.016 52.179 52.037 0.210 0.000 0.763 162 A CB 0.790 19.919 19.000 0.216 0.000 1.257 162 A HN 0.706 nan 8.150 nan 0.000 0.424 163 A N 2.049 124.967 122.820 0.163 0.000 3.120 163 A HA 0.965 5.287 4.320 0.002 0.000 0.213 163 A C 0.056 177.719 177.584 0.132 0.000 1.202 163 A CA -0.685 51.422 52.037 0.116 0.000 0.876 163 A CB 0.834 19.889 19.000 0.091 0.000 1.456 163 A HN 0.961 nan 8.150 nan 0.000 0.530 164 R N -0.249 120.283 120.500 0.054 0.000 2.388 164 R HA 0.512 4.853 4.340 0.002 0.000 0.314 164 R C -0.273 175.967 176.300 -0.100 0.000 0.959 164 R CA -0.013 56.059 56.100 -0.047 0.000 0.851 164 R CB 1.047 31.309 30.300 -0.063 0.000 1.168 164 R HN 0.969 nan 8.270 nan 0.000 0.472 165 G N 2.295 110.928 108.800 -0.278 0.000 2.437 165 G HA2 0.371 4.333 3.960 0.002 0.000 0.319 165 G HA3 0.371 4.333 3.960 0.002 0.000 0.319 165 G C -1.026 173.688 174.900 -0.310 0.000 1.158 165 G CA -0.553 44.399 45.100 -0.246 0.000 0.899 165 G HN 0.716 nan 8.290 nan 0.000 0.502 188 N N 1.299 120.023 118.700 0.041 0.000 2.422 188 N HA 0.615 5.356 4.740 0.002 0.000 0.264 188 N C -0.864 174.681 175.510 0.058 0.000 1.063 188 N CA -0.408 52.674 53.050 0.052 0.000 0.959 188 N CB 0.328 38.850 38.487 0.058 0.000 1.087 188 N HN 0.472 nan 8.380 nan 0.000 0.483 189 I N 1.313 121.920 120.570 0.061 0.000 2.785 189 I HA 0.257 4.428 4.170 0.002 0.000 0.302 189 I C -0.164 175.996 176.117 0.071 0.000 1.069 189 I CA -0.881 60.455 61.300 0.060 0.000 1.045 189 I CB 2.342 40.369 38.000 0.044 0.000 1.236 189 I HN 0.325 nan 8.210 nan 0.000 0.429 190 T N 3.645 118.242 114.554 0.072 0.000 2.781 190 T HA 0.258 4.609 4.350 0.002 0.000 0.305 190 T C -0.316 174.390 174.700 0.011 0.000 1.001 190 T CA -0.263 61.874 62.100 0.063 0.000 0.950 190 T CB 0.447 69.386 68.868 0.118 0.000 0.955 190 T HN 0.428 nan 8.240 nan 0.000 0.471 191 E N 2.115 122.307 120.200 -0.013 0.000 2.283 191 E HA 0.566 4.918 4.350 0.002 0.000 0.271 191 E C -1.014 175.515 176.600 -0.118 0.000 1.031 191 E CA -0.528 55.848 56.400 -0.040 0.000 0.868 191 E CB 1.030 30.729 29.700 -0.003 0.000 1.094 191 E HN 0.290 nan 8.360 nan 0.000 0.401 192 V N 4.188 124.017 119.914 -0.141 0.000 2.443 192 V HA 0.331 4.453 4.120 0.002 0.000 0.293 192 V C -0.889 175.129 176.094 -0.126 0.000 1.021 192 V CA -0.904 61.247 62.300 -0.248 0.000 0.848 192 V CB 1.612 33.239 31.823 -0.328 0.000 0.998 192 V HN 0.653 nan 8.190 nan 0.000 0.424 193 D N 2.954 123.310 120.400 -0.074 0.000 2.272 193 D HA 0.713 5.355 4.640 0.002 0.000 0.247 193 D C 0.000 176.365 176.300 0.109 0.000 0.990 193 D CA -0.269 53.744 54.000 0.020 0.000 0.931 193 D CB 2.568 43.404 40.800 0.060 0.000 1.195 193 D HN 0.653 nan 8.370 nan 0.000 0.477 194 A N 0.489 123.377 122.820 0.115 0.000 2.301 194 A HA 0.607 4.929 4.320 0.002 0.000 0.312 194 A C 0.253 177.816 177.584 -0.036 0.000 1.182 194 A CA -0.587 51.501 52.037 0.085 0.000 0.826 194 A CB 0.622 19.673 19.000 0.085 0.000 1.134 194 A HN 0.608 nan 8.150 nan 0.000 0.501 195 A N 1.787 124.532 122.820 -0.125 0.000 2.587 195 A HA 0.409 4.731 4.320 0.002 0.000 0.235 195 A C 1.206 178.750 177.584 -0.068 0.000 1.044 195 A CA 0.803 52.794 52.037 -0.077 0.000 0.754 195 A CB -0.195 18.752 19.000 -0.088 0.000 0.968 195 A HN 2.077 nan 8.150 nan 0.000 0.509 196 S N -0.010 115.659 115.700 -0.051 0.000 2.597 196 S HA 0.079 4.551 4.470 0.002 0.000 0.275 196 S C -0.028 174.471 174.600 -0.170 0.000 1.040 196 S CA 0.502 58.651 58.200 -0.084 0.000 1.187 196 S CB -0.499 62.658 63.200 -0.072 0.000 0.988 196 S HN 0.711 nan 8.310 nan 0.000 0.490 197 V N 4.921 124.762 119.914 -0.121 0.000 2.439 197 V HA 0.310 4.432 4.120 0.002 0.000 0.271 197 V C -0.370 175.625 176.094 -0.166 0.000 1.040 197 V CA -0.421 61.775 62.300 -0.172 0.000 1.002 197 V CB -1.129 30.673 31.823 -0.035 0.000 1.000 197 V HN 0.406 nan 8.190 nan 0.000 0.477 198 Y N 2.678 122.872 120.300 -0.177 0.000 2.881 198 Y HA 0.024 4.575 4.550 0.002 0.000 0.335 198 Y C 1.378 177.012 175.900 -0.443 0.000 1.263 198 Y CA 0.158 58.115 58.100 -0.237 0.000 1.572 198 Y CB -0.122 38.236 38.460 -0.170 0.000 1.237 198 Y HN 0.677 nan 8.280 nan 0.000 0.568 199 T N 6.021 120.342 114.554 -0.389 0.000 3.364 199 T HA 0.546 4.898 4.350 0.002 0.000 0.323 199 T C -0.635 173.845 174.700 -0.367 0.000 1.323 199 T CA -0.748 60.790 62.100 -0.936 0.000 1.073 199 T CB -1.538 66.936 68.868 -0.656 0.000 1.150 199 T HN 0.459 nan 8.240 nan 0.000 0.727 200 L N 3.125 124.261 121.223 -0.146 0.000 2.283 200 L HA 0.911 5.252 4.340 0.002 0.000 0.259 200 L C -2.522 174.478 176.870 0.218 0.000 1.027 200 L CA -2.384 52.494 54.840 0.064 0.000 0.828 200 L CB 0.389 42.448 42.059 0.001 0.000 1.380 200 L HN 0.081 nan 8.230 nan 0.000 0.425 201 P HA 0.547 nan 4.420 nan 0.000 0.343 201 P C -0.339 176.935 177.300 -0.044 0.000 1.358 201 P CA 0.661 63.818 63.100 0.096 0.000 0.802 201 P CB 1.165 32.913 31.700 0.082 0.000 1.886 202 A N -3.179 119.543 122.820 -0.163 0.000 2.264 202 A HA 0.526 4.848 4.320 0.002 0.000 0.150 202 A C 0.495 177.661 177.584 -0.696 0.000 1.931 202 A CA 0.908 52.662 52.037 -0.473 0.000 1.453 202 A CB -0.250 18.343 19.000 -0.678 0.000 1.599 202 A HN 0.874 nan 8.150 nan 0.000 0.338 203 G N -1.076 107.472 108.800 -0.420 0.000 2.350 203 G HA2 0.571 4.532 3.960 0.002 0.000 0.304 203 G HA3 0.571 4.532 3.960 0.002 0.000 0.304 203 G C -0.133 174.915 174.900 0.247 0.000 1.421 203 G CA 0.018 45.021 45.100 -0.163 0.000 0.934 203 G HN 1.785 nan 8.290 nan 0.000 0.632 204 A N 0.454 123.421 122.820 0.246 0.000 2.587 204 A HA 0.434 4.756 4.320 0.002 0.000 0.235 204 A C 1.161 178.980 177.584 0.391 0.000 1.044 204 A CA 1.599 53.803 52.037 0.278 0.000 0.754 204 A CB -0.215 18.907 19.000 0.203 0.000 0.968 204 A HN 1.677 nan 8.150 nan 0.000 0.509 205 D N -0.697 119.893 120.400 0.316 0.000 2.911 205 D HA -0.176 4.465 4.640 0.002 0.000 0.227 205 D C -0.582 175.816 176.300 0.164 0.000 1.164 205 D CA 1.473 55.618 54.000 0.241 0.000 0.782 205 D CB -1.523 39.365 40.800 0.147 0.000 1.094 205 D HN 0.426 nan 8.370 nan 0.000 0.425 206 F N -0.046 119.998 119.950 0.156 0.000 2.399 206 F HA 0.534 5.062 4.527 0.002 0.000 0.328 206 F C 0.560 176.476 175.800 0.193 0.000 1.084 206 F CA -0.930 57.181 58.000 0.186 0.000 1.053 206 F CB 1.234 40.347 39.000 0.188 0.000 1.209 206 F HN -0.145 nan 8.300 nan 0.000 0.502 207 L N 4.824 126.269 121.223 0.369 0.000 2.427 207 L HA 0.472 4.813 4.340 0.002 0.000 0.264 207 L C -1.259 175.798 176.870 0.312 0.000 0.989 207 L CA -0.631 54.396 54.840 0.313 0.000 0.865 207 L CB 0.597 42.804 42.059 0.247 0.000 1.209 207 L HN 0.374 nan 8.230 nan 0.000 0.430 208 M N 3.940 123.713 119.600 0.289 0.000 2.162 208 M HA 0.319 4.800 4.480 0.002 0.000 0.356 208 M C -0.671 175.638 176.300 0.014 0.000 1.303 208 M CA 0.037 55.414 55.300 0.129 0.000 1.116 208 M CB 0.537 33.219 32.600 0.137 0.000 1.632 208 M HN 0.525 nan 8.290 nan 0.000 0.469 209 C N 5.228 124.454 119.300 -0.124 0.000 2.293 209 C HA 0.597 5.059 4.460 0.002 0.000 0.323 209 C C -0.539 174.343 174.990 -0.181 0.000 1.240 209 C CA -0.928 58.090 59.018 -0.001 0.000 1.497 209 C CB -0.413 27.426 27.740 0.165 0.000 2.171 209 C HN 0.674 nan 8.230 nan 0.000 0.465 210 Y N 1.297 121.678 120.300 0.135 0.000 2.360 210 Y HA 0.353 4.904 4.550 0.002 0.000 0.337 210 Y C 1.529 177.245 175.900 -0.308 0.000 1.039 210 Y CA -0.407 57.694 58.100 0.002 0.000 1.109 210 Y CB 1.680 40.152 38.460 0.020 0.000 1.201 210 Y HN 0.697 nan 8.280 nan 0.000 0.458 211 S N 1.062 116.627 115.700 -0.224 0.000 2.489 211 S HA 0.134 4.605 4.470 0.002 0.000 0.228 211 S C 0.168 174.555 174.600 -0.354 0.000 0.995 211 S CA 0.585 58.340 58.200 -0.741 0.000 0.934 211 S CB -0.042 63.075 63.200 -0.138 0.000 0.771 211 S HN 0.487 nan 8.310 nan 0.000 0.522 212 V N 0.012 119.864 119.914 -0.104 0.000 2.971 212 V HA 0.644 4.766 4.120 0.002 0.000 0.281 212 V C -0.645 175.447 176.094 -0.003 0.000 1.470 212 V CA -0.382 61.901 62.300 -0.028 0.000 0.966 212 V CB 1.278 33.121 31.823 0.033 0.000 1.156 212 V HN 0.597 nan 8.190 nan 0.000 0.441 213 A N 4.035 126.853 122.820 -0.003 0.000 2.242 213 A HA 0.741 5.063 4.320 0.002 0.000 0.304 213 A C 0.127 177.764 177.584 0.089 0.000 1.100 213 A CA -0.390 51.655 52.037 0.012 0.000 0.860 213 A CB 0.660 19.654 19.000 -0.010 0.000 1.168 213 A HN 1.044 nan 8.150 nan 0.000 0.503 214 E N -0.550 119.682 120.200 0.052 0.000 2.480 214 E HA 0.321 4.672 4.350 0.002 0.000 0.258 214 E C 1.055 177.669 176.600 0.024 0.000 0.984 214 E CA 1.104 57.517 56.400 0.022 0.000 0.930 214 E CB -0.093 29.606 29.700 -0.003 0.000 0.936 214 E HN 1.454 nan 8.360 nan 0.000 0.466 215 G N 3.080 111.799 108.800 -0.137 0.000 2.175 215 G HA2 -0.288 3.673 3.960 0.002 0.000 0.244 215 G HA3 -0.288 3.673 3.960 0.002 0.000 0.244 215 G C -0.474 174.031 174.900 -0.659 0.000 0.982 215 G CA 0.386 45.274 45.100 -0.354 0.000 0.641 215 G HN 0.543 nan 8.290 nan 0.000 0.527 216 Y N -1.496 118.622 120.300 -0.303 0.000 2.876 216 Y HA 0.801 5.353 4.550 0.002 0.000 0.318 216 Y C 0.064 175.638 175.900 -0.542 0.000 1.275 216 Y CA -1.341 56.591 58.100 -0.280 0.000 1.144 216 Y CB 1.056 39.489 38.460 -0.045 0.000 1.376 216 Y HN 0.055 nan 8.280 nan 0.000 0.589 217 Y N -0.666 119.741 120.300 0.177 0.000 2.492 217 Y HA 0.428 4.980 4.550 0.003 0.000 0.346 217 Y C -0.401 175.447 175.900 -0.088 0.000 0.997 217 Y CA -1.118 56.964 58.100 -0.031 0.000 1.025 217 Y CB 2.300 40.663 38.460 -0.162 0.000 1.263 217 Y HN 0.349 nan 8.280 nan 0.000 0.454 218 S N 2.086 117.790 115.700 0.007 0.000 2.457 218 S HA 0.486 4.958 4.470 0.002 0.000 0.289 218 S C -1.209 173.249 174.600 -0.236 0.000 1.163 218 S CA -0.493 57.702 58.200 -0.008 0.000 1.078 218 S CB -0.090 63.147 63.200 0.061 0.000 0.987 218 S HN 0.649 nan 8.310 nan 0.000 0.482 219 H N 2.664 121.559 119.070 -0.291 0.000 2.463 219 H HA 0.641 5.198 4.556 0.002 0.000 0.332 219 H C 0.200 175.295 175.328 -0.390 0.000 1.127 219 H CA -0.644 55.038 56.048 -0.610 0.000 1.238 219 H CB 0.954 29.680 29.762 -1.725 0.000 1.478 219 H HN 0.635 nan 8.280 nan 0.000 0.499 220 R N 2.052 122.471 120.500 -0.134 0.000 2.510 220 R HA 0.235 4.576 4.340 0.002 0.000 0.294 220 R C -1.169 175.157 176.300 0.043 0.000 1.056 220 R CA -0.626 55.479 56.100 0.009 0.000 0.918 220 R CB 1.062 31.393 30.300 0.053 0.000 1.187 220 R HN 0.729 nan 8.270 nan 0.000 0.437 221 E N 2.306 122.575 120.200 0.116 0.000 2.313 221 E HA 0.047 4.399 4.350 0.002 0.000 0.276 221 E C 0.661 177.319 176.600 0.096 0.000 1.031 221 E CA -0.028 56.448 56.400 0.126 0.000 0.857 221 E CB 1.575 31.387 29.700 0.186 0.000 1.040 221 E HN 0.739 nan 8.360 nan 0.000 0.408 222 T N -1.237 113.364 114.554 0.077 0.000 3.072 222 T HA -0.040 4.312 4.350 0.002 0.000 0.266 222 T C 1.345 176.080 174.700 0.059 0.000 1.127 222 T CA 0.420 62.559 62.100 0.064 0.000 1.107 222 T CB 0.096 68.996 68.868 0.054 0.000 0.910 222 T HN 0.232 nan 8.240 nan 0.000 0.513 223 V N 1.368 121.319 119.914 0.063 0.000 2.743 223 V HA 0.117 4.239 4.120 0.002 0.000 0.237 223 V C 2.405 178.533 176.094 0.056 0.000 1.113 223 V CA 0.489 62.821 62.300 0.052 0.000 1.141 223 V CB -0.284 31.566 31.823 0.045 0.000 0.873 223 V HN 0.348 nan 8.190 nan 0.000 0.486 224 N N 0.724 119.467 118.700 0.073 0.000 2.270 224 N HA 0.157 4.898 4.740 0.002 0.000 0.181 224 N C 1.085 176.647 175.510 0.088 0.000 1.016 224 N CA 1.410 54.505 53.050 0.075 0.000 0.870 224 N CB 0.358 38.898 38.487 0.089 0.000 0.979 224 N HN 0.599 nan 8.380 nan 0.000 0.431 225 G N -0.143 108.723 108.800 0.110 0.000 2.384 225 G HA2 -0.171 3.790 3.960 0.002 0.000 0.204 225 G HA3 -0.171 3.790 3.960 0.002 0.000 0.204 225 G C -1.097 173.905 174.900 0.170 0.000 1.237 225 G CA -0.476 44.694 45.100 0.117 0.000 1.060 225 G HN 0.135 nan 8.290 nan 0.000 0.514 226 S N 0.320 116.126 115.700 0.176 0.000 2.528 226 S HA 0.303 4.774 4.470 0.002 0.000 0.277 226 S C 1.060 175.872 174.600 0.353 0.000 1.297 226 S CA 0.042 58.383 58.200 0.235 0.000 1.052 226 S CB 0.732 64.074 63.200 0.237 0.000 0.917 226 S HN 0.505 nan 8.310 nan 0.000 0.492 227 W N 2.190 123.594 121.300 0.174 0.000 2.304 227 W HA -0.213 4.448 4.660 0.002 0.000 0.315 227 W C 2.127 178.743 176.519 0.162 0.000 1.233 227 W CA 1.067 58.500 57.345 0.146 0.000 1.261 227 W CB -1.159 28.395 29.460 0.156 0.000 1.150 227 W HN 0.951 nan 8.180 nan 0.000 0.494 228 Y N -0.070 120.433 120.300 0.339 0.000 2.263 228 Y HA -0.135 4.417 4.550 0.002 0.000 0.292 228 Y C 2.176 178.167 175.900 0.152 0.000 1.130 228 Y CA 1.463 59.696 58.100 0.222 0.000 1.179 228 Y CB -0.686 37.903 38.460 0.216 0.000 0.998 228 Y HN -0.246 nan 8.280 nan 0.000 0.532 229 I N 0.707 121.257 120.570 -0.034 0.000 2.353 229 I HA -0.249 3.922 4.170 0.002 0.000 0.248 229 I C 2.219 178.272 176.117 -0.106 0.000 1.119 229 I CA 1.251 62.460 61.300 -0.151 0.000 1.417 229 I CB -1.303 36.704 38.000 0.013 0.000 1.078 229 I HN 0.412 nan 8.210 nan 0.000 0.421 230 Q N 0.386 120.185 119.800 -0.000 0.000 2.020 230 Q HA -0.228 4.114 4.340 0.002 0.000 0.202 230 Q C 1.812 177.785 176.000 -0.045 0.000 0.982 230 Q CA 1.721 57.521 55.803 -0.004 0.000 0.838 230 Q CB -0.081 28.689 28.738 0.053 0.000 0.899 230 Q HN 0.450 nan 8.270 nan 0.000 0.423 231 D N 0.477 120.856 120.400 -0.035 0.000 2.144 231 D HA -0.129 4.512 4.640 0.002 0.000 0.200 231 D C 1.853 178.104 176.300 -0.082 0.000 0.978 231 D CA 0.545 54.521 54.000 -0.040 0.000 0.833 231 D CB -0.167 40.637 40.800 0.006 0.000 0.961 231 D HN 0.082 nan 8.370 nan 0.000 0.470 232 L N 0.699 121.810 121.223 -0.187 0.000 1.989 232 L HA -0.170 4.171 4.340 0.002 0.000 0.211 232 L C 2.201 178.971 176.870 -0.166 0.000 1.071 232 L CA 1.705 56.408 54.840 -0.227 0.000 0.749 232 L CB -0.809 40.995 42.059 -0.425 0.000 0.890 232 L HN 0.053 nan 8.230 nan 0.000 0.431 233 C N -0.236 118.958 119.300 -0.176 0.000 2.425 233 C HA -0.150 4.312 4.460 0.002 0.000 0.277 233 C C 2.710 177.630 174.990 -0.117 0.000 1.280 233 C CA 1.022 59.937 59.018 -0.172 0.000 1.744 233 C CB -0.962 26.686 27.740 -0.153 0.000 1.989 233 C HN 0.708 nan 8.230 nan 0.000 0.491 234 E N 0.327 120.480 120.200 -0.079 0.000 2.077 234 E HA -0.205 4.146 4.350 0.002 0.000 0.193 234 E C 2.139 178.728 176.600 -0.018 0.000 0.989 234 E CA 1.253 57.623 56.400 -0.049 0.000 0.800 234 E CB -0.072 29.609 29.700 -0.031 0.000 0.746 234 E HN 0.409 nan 8.360 nan 0.000 0.452 235 M N 0.417 120.030 119.600 0.021 0.000 2.175 235 M HA -0.090 4.392 4.480 0.002 0.000 0.264 235 M C 2.357 178.722 176.300 0.107 0.000 1.063 235 M CA 1.068 56.449 55.300 0.135 0.000 1.119 235 M CB -0.766 31.903 32.600 0.115 0.000 1.377 235 M HN 0.258 nan 8.290 nan 0.000 0.415 236 L N -0.669 120.554 121.223 -0.000 0.000 2.046 236 L HA -0.120 4.221 4.340 0.002 0.000 0.208 236 L C 2.619 179.450 176.870 -0.064 0.000 1.077 236 L CA 1.341 56.157 54.840 -0.039 0.000 0.747 236 L CB -1.481 40.464 42.059 -0.191 0.000 0.896 236 L HN 0.354 nan 8.230 nan 0.000 0.432 237 G N 0.512 109.256 108.800 -0.093 0.000 2.529 237 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 237 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 237 G C 1.718 176.539 174.900 -0.131 0.000 1.177 237 G CA 0.954 45.991 45.100 -0.104 0.000 0.773 237 G HN 0.342 nan 8.290 nan 0.000 0.573 238 K N -1.179 119.099 120.400 -0.204 0.000 2.128 238 K HA 0.104 4.426 4.320 0.002 0.000 0.202 238 K C 1.852 178.137 176.600 -0.525 0.000 1.050 238 K CA 0.889 56.893 56.287 -0.471 0.000 0.966 238 K CB 0.084 32.069 32.500 -0.859 0.000 0.759 238 K HN 0.483 nan 8.250 nan 0.000 0.454 239 Y N -0.598 119.725 120.300 0.038 0.000 2.500 239 Y HA 0.230 4.782 4.550 0.002 0.000 0.246 239 Y C 2.023 177.989 175.900 0.110 0.000 1.146 239 Y CA -0.304 57.839 58.100 0.071 0.000 1.230 239 Y CB 0.070 38.565 38.460 0.058 0.000 1.214 239 Y HN 0.054 nan 8.280 nan 0.000 0.526 240 G N 0.605 109.524 108.800 0.199 0.000 2.505 240 G HA2 -0.329 3.632 3.960 0.002 0.000 0.220 240 G HA3 -0.329 3.632 3.960 0.002 0.000 0.220 240 G C 1.708 176.766 174.900 0.264 0.000 1.145 240 G CA 1.713 46.945 45.100 0.220 0.000 0.761 240 G HN 0.451 nan 8.290 nan 0.000 0.571 241 S N -0.356 115.475 115.700 0.218 0.000 2.575 241 S HA 0.190 4.662 4.470 0.002 0.000 0.215 241 S C 1.954 176.778 174.600 0.372 0.000 0.966 241 S CA 0.957 59.315 58.200 0.262 0.000 0.911 241 S CB 0.302 63.620 63.200 0.196 0.000 0.780 241 S HN 0.491 nan 8.310 nan 0.000 0.514 242 S N 0.561 116.469 115.700 0.346 0.000 2.891 242 S HA 0.411 4.882 4.470 0.002 0.000 0.247 242 S C 0.187 175.045 174.600 0.431 0.000 1.063 242 S CA -0.399 58.068 58.200 0.445 0.000 0.857 242 S CB -0.582 62.815 63.200 0.329 0.000 0.800 242 S HN 0.274 nan 8.310 nan 0.000 0.540 243 L N 3.228 124.639 121.223 0.314 0.000 2.452 243 L HA 0.361 4.702 4.340 0.002 0.000 0.267 243 L C 0.653 177.551 176.870 0.047 0.000 1.188 243 L CA 0.135 55.098 54.840 0.205 0.000 0.821 243 L CB 0.065 42.205 42.059 0.135 0.000 1.102 243 L HN 0.317 nan 8.230 nan 0.000 0.470 244 E N 1.229 121.351 120.200 -0.130 0.000 2.384 244 E HA -0.128 4.223 4.350 0.002 0.000 0.266 244 E C 0.678 177.170 176.600 -0.180 0.000 1.012 244 E CA 0.013 56.124 56.400 -0.482 0.000 0.901 244 E CB 0.509 29.983 29.700 -0.377 0.000 0.967 244 E HN 0.475 nan 8.360 nan 0.000 0.435 245 F N 3.787 123.523 119.950 -0.357 0.000 2.161 245 F HA -0.245 4.284 4.527 0.002 0.000 0.300 245 F C 2.338 178.009 175.800 -0.215 0.000 1.089 245 F CA 2.285 60.163 58.000 -0.203 0.000 1.282 245 F CB -0.428 38.459 39.000 -0.189 0.000 1.010 245 F HN 0.581 nan 8.300 nan 0.000 0.485 246 T N -3.012 111.347 114.554 -0.324 0.000 2.942 246 T HA -0.091 4.261 4.350 0.002 0.000 0.265 246 T C 1.770 176.292 174.700 -0.297 0.000 1.062 246 T CA 1.131 62.923 62.100 -0.514 0.000 1.139 246 T CB -0.525 68.162 68.868 -0.302 0.000 0.883 246 T HN 0.415 nan 8.240 nan 0.000 0.468 247 E N 1.082 121.189 120.200 -0.156 0.000 2.033 247 E HA -0.100 4.252 4.350 0.002 0.000 0.199 247 E C 2.151 178.673 176.600 -0.130 0.000 1.011 247 E CA 1.410 57.755 56.400 -0.092 0.000 0.815 247 E CB -0.429 29.230 29.700 -0.068 0.000 0.755 247 E HN 0.405 nan 8.360 nan 0.000 0.451 248 L N 0.935 122.066 121.223 -0.153 0.000 2.051 248 L HA -0.254 4.088 4.340 0.002 0.000 0.214 248 L C 2.334 179.088 176.870 -0.194 0.000 1.076 248 L CA 1.222 55.980 54.840 -0.137 0.000 0.758 248 L CB -0.107 41.924 42.059 -0.048 0.000 0.890 248 L HN 0.201 nan 8.230 nan 0.000 0.433 249 L N -0.873 120.127 121.223 -0.372 0.000 2.201 249 L HA -0.173 4.168 4.340 0.002 0.000 0.212 249 L C 2.596 179.471 176.870 0.009 0.000 1.105 249 L CA 1.599 56.242 54.840 -0.329 0.000 0.775 249 L CB -0.653 40.900 42.059 -0.843 0.000 0.913 249 L HN 0.513 nan 8.230 nan 0.000 0.440 250 T N -2.935 111.658 114.554 0.064 0.000 2.904 250 T HA -0.093 4.258 4.350 0.002 0.000 0.267 250 T C 1.845 176.578 174.700 0.054 0.000 1.059 250 T CA 0.520 62.714 62.100 0.158 0.000 1.137 250 T CB -0.330 68.627 68.868 0.148 0.000 0.879 250 T HN 0.191 nan 8.240 nan 0.000 0.467 251 L N 0.854 122.069 121.223 -0.013 0.000 2.046 251 L HA -0.051 4.291 4.340 0.002 0.000 0.208 251 L C 2.893 179.766 176.870 0.005 0.000 1.077 251 L CA 0.959 55.776 54.840 -0.037 0.000 0.747 251 L CB -0.602 41.391 42.059 -0.111 0.000 0.896 251 L HN 0.174 nan 8.230 nan 0.000 0.432 252 V N -0.109 119.820 119.914 0.024 0.000 2.490 252 V HA -0.249 3.872 4.120 0.002 0.000 0.250 252 V C 2.159 178.328 176.094 0.125 0.000 1.061 252 V CA 1.548 63.891 62.300 0.072 0.000 1.064 252 V CB -0.753 31.119 31.823 0.081 0.000 0.670 252 V HN 0.472 nan 8.190 nan 0.000 0.461 253 N N 0.404 119.178 118.700 0.123 0.000 2.084 253 N HA -0.172 4.569 4.740 0.002 0.000 0.190 253 N C 1.980 177.526 175.510 0.059 0.000 1.030 253 N CA 1.615 54.728 53.050 0.105 0.000 0.849 253 N CB -0.393 38.151 38.487 0.095 0.000 1.012 253 N HN 0.465 nan 8.380 nan 0.000 0.423 254 R N 0.955 121.478 120.500 0.039 0.000 2.066 254 R HA -0.032 4.310 4.340 0.002 0.000 0.232 254 R C 1.983 178.291 176.300 0.013 0.000 1.131 254 R CA 1.119 57.230 56.100 0.018 0.000 0.955 254 R CB 0.025 30.327 30.300 0.005 0.000 0.851 254 R HN -0.045 nan 8.270 nan 0.000 0.432 255 K N 0.307 120.717 120.400 0.016 0.000 1.991 255 K HA -0.120 4.201 4.320 0.002 0.000 0.212 255 K C 1.958 178.551 176.600 -0.013 0.000 1.049 255 K CA 1.699 57.983 56.287 -0.004 0.000 0.932 255 K CB -0.514 31.988 32.500 0.003 0.000 0.717 255 K HN 0.128 nan 8.250 nan 0.000 0.441 256 V N 1.487 121.432 119.914 0.052 0.000 2.427 256 V HA -0.198 3.923 4.120 0.002 0.000 0.248 256 V C 2.283 178.425 176.094 0.080 0.000 1.051 256 V CA 2.086 64.443 62.300 0.096 0.000 1.048 256 V CB -0.579 31.395 31.823 0.253 0.000 0.666 256 V HN 0.471 nan 8.190 nan 0.000 0.456 257 S N -0.847 114.891 115.700 0.064 0.000 2.561 257 S HA -0.116 4.356 4.470 0.002 0.000 0.225 257 S C 1.581 176.201 174.600 0.032 0.000 0.977 257 S CA 0.784 59.020 58.200 0.060 0.000 0.926 257 S CB -0.220 62.992 63.200 0.021 0.000 0.769 257 S HN 0.703 nan 8.310 nan 0.000 0.533 258 Q N 0.247 120.037 119.800 -0.017 0.000 2.282 258 Q HA 0.265 4.607 4.340 0.002 0.000 0.206 258 Q C -0.261 175.671 176.000 -0.113 0.000 0.878 258 Q CA -0.183 55.594 55.803 -0.043 0.000 0.944 258 Q CB 0.471 29.184 28.738 -0.041 0.000 1.100 258 Q HN 0.512 nan 8.270 nan 0.000 0.509 259 R N 0.498 120.869 120.500 -0.214 0.000 2.265 259 R HA 0.493 4.834 4.340 0.002 0.000 0.314 259 R C 0.279 176.431 176.300 -0.247 0.000 1.053 259 R CA -0.098 55.741 56.100 -0.435 0.000 0.931 259 R CB 0.667 30.302 30.300 -1.108 0.000 1.024 259 R HN 0.018 nan 8.270 nan 0.000 0.457 273 K N 1.308 121.961 120.400 0.422 0.000 2.414 273 K HA 0.054 4.375 4.320 0.002 0.000 0.272 273 K C 0.022 176.978 176.600 0.593 0.000 0.993 273 K CA -0.147 56.421 56.287 0.469 0.000 0.964 273 K CB 1.119 33.874 32.500 0.426 0.000 0.925 273 K HN 0.565 nan 8.250 nan 0.000 0.487 274 Q N 0.743 120.855 119.800 0.521 0.000 2.322 274 Q HA 0.482 4.823 4.340 0.002 0.000 0.265 274 Q C -1.575 174.533 176.000 0.179 0.000 0.985 274 Q CA -0.572 55.486 55.803 0.425 0.000 0.849 274 Q CB 1.613 30.690 28.738 0.566 0.000 1.274 274 Q HN 0.414 nan 8.270 nan 0.000 0.449 275 V N 7.240 127.103 119.914 -0.085 0.000 2.419 275 V HA 0.389 4.511 4.120 0.002 0.000 0.287 275 V C -2.219 173.757 176.094 -0.197 0.000 1.017 275 V CA -1.618 60.527 62.300 -0.259 0.000 0.844 275 V CB 1.540 32.947 31.823 -0.693 0.000 1.011 275 V HN 0.826 nan 8.190 nan 0.000 0.429 276 P HA 0.414 nan 4.420 nan 0.000 0.293 276 P C -0.655 176.619 177.300 -0.044 0.000 1.298 276 P CA -0.383 62.663 63.100 -0.090 0.000 0.757 276 P CB 0.665 32.341 31.700 -0.040 0.000 1.262 277 C N 0.286 119.606 119.300 0.033 0.000 3.247 277 C HA 0.717 5.178 4.460 0.002 0.000 0.375 277 C C -1.958 173.163 174.990 0.218 0.000 1.102 277 C CA -0.621 58.428 59.018 0.052 0.000 1.227 277 C CB -0.734 27.032 27.740 0.044 0.000 1.586 277 C HN 0.548 nan 8.230 nan 0.000 0.544 278 F N 3.295 123.304 119.950 0.099 0.000 2.565 278 F HA 0.898 5.426 4.527 0.002 0.000 0.313 278 F C -0.357 175.523 175.800 0.133 0.000 1.091 278 F CA -0.616 57.456 58.000 0.120 0.000 0.915 278 F CB 1.333 40.367 39.000 0.057 0.000 1.208 278 F HN 0.913 nan 8.300 nan 0.000 0.453 279 A N 2.358 125.396 122.820 0.364 0.000 2.267 279 A HA 0.626 4.948 4.320 0.002 0.000 0.315 279 A C -0.639 177.142 177.584 0.327 0.000 1.297 279 A CA -0.577 51.616 52.037 0.260 0.000 0.865 279 A CB 0.657 19.806 19.000 0.248 0.000 1.165 279 A HN 0.900 nan 8.150 nan 0.000 0.513 280 S N 2.546 118.434 115.700 0.312 0.000 2.437 280 S HA 0.595 5.067 4.470 0.002 0.000 0.305 280 S C 0.131 174.874 174.600 0.239 0.000 1.109 280 S CA -0.496 57.893 58.200 0.316 0.000 1.099 280 S CB 0.193 63.611 63.200 0.363 0.000 1.004 280 S HN 0.588 nan 8.310 nan 0.000 0.475 281 M N 5.415 125.166 119.600 0.252 0.000 2.785 281 M HA 0.341 4.822 4.480 0.002 0.000 0.374 281 M C -0.736 175.714 176.300 0.250 0.000 1.221 281 M CA -0.077 55.358 55.300 0.225 0.000 0.912 281 M CB 0.379 33.110 32.600 0.218 0.000 1.355 281 M HN 0.348 nan 8.290 nan 0.000 0.513 282 L N 0.430 121.809 121.223 0.261 0.000 2.436 282 L HA 0.263 4.604 4.340 0.002 0.000 0.265 282 L C 1.408 178.419 176.870 0.234 0.000 1.168 282 L CA 0.007 55.038 54.840 0.318 0.000 0.815 282 L CB 0.967 43.231 42.059 0.342 0.000 1.109 282 L HN 0.401 nan 8.230 nan 0.000 0.462 283 T N -2.229 112.453 114.554 0.212 0.000 3.044 283 T HA 0.297 4.648 4.350 0.002 0.000 0.260 283 T C 0.322 174.926 174.700 -0.161 0.000 1.019 283 T CA -0.214 61.913 62.100 0.045 0.000 0.921 283 T CB 0.227 69.137 68.868 0.069 0.000 1.053 283 T HN 0.572 nan 8.240 nan 0.000 0.533 284 K N 0.119 120.327 120.400 -0.321 0.000 2.571 284 K HA 0.462 4.784 4.320 0.002 0.000 0.289 284 K C -1.300 175.151 176.600 -0.249 0.000 1.028 284 K CA -1.089 54.902 56.287 -0.495 0.000 0.895 284 K CB 1.633 33.492 32.500 -1.068 0.000 1.534 284 K HN -0.114 nan 8.250 nan 0.000 0.421 285 K N 1.249 121.549 120.400 -0.166 0.000 2.205 285 K HA 0.317 4.639 4.320 0.002 0.000 0.279 285 K C -0.954 175.649 176.600 0.005 0.000 1.027 285 K CA -0.696 55.564 56.287 -0.045 0.000 0.932 285 K CB 0.699 33.220 32.500 0.035 0.000 1.032 285 K HN 0.219 nan 8.250 nan 0.000 0.466 286 L N 4.143 125.305 121.223 -0.101 0.000 2.316 286 L HA 0.310 4.651 4.340 0.002 0.000 0.280 286 L C -1.324 175.182 176.870 -0.606 0.000 1.006 286 L CA -0.332 54.395 54.840 -0.188 0.000 0.836 286 L CB 0.626 42.620 42.059 -0.109 0.000 1.221 286 L HN 0.581 nan 8.230 nan 0.000 0.418 287 H N 4.363 123.107 119.070 -0.543 0.000 2.569 287 H HA 0.530 5.087 4.556 0.002 0.000 0.357 287 H C -1.098 173.683 175.328 -0.910 0.000 1.153 287 H CA -0.242 55.330 56.048 -0.793 0.000 1.193 287 H CB 1.395 30.404 29.762 -1.256 0.000 1.602 287 H HN 0.397 nan 8.280 nan 0.000 0.523 288 F N 2.339 122.145 119.950 -0.240 0.000 2.366 288 F HA 0.256 4.785 4.527 0.002 0.000 0.328 288 F C -0.707 175.063 175.800 -0.050 0.000 1.180 288 F CA -0.768 57.153 58.000 -0.132 0.000 1.232 288 F CB -0.427 38.537 39.000 -0.060 0.000 1.513 288 F HN 0.338 nan 8.300 nan 0.000 0.540 289 F N 1.731 121.789 119.950 0.180 0.000 2.484 289 F HA 0.318 4.846 4.527 0.002 0.000 0.360 289 F C -1.530 174.323 175.800 0.087 0.000 1.101 289 F CA -3.293 54.772 58.000 0.108 0.000 1.251 289 F CB -0.306 38.721 39.000 0.045 0.000 1.132 289 F HN 0.139 nan 8.300 nan 0.000 0.570 290 P HA 0.287 nan 4.420 nan 0.000 0.260 290 P C 0.005 177.369 177.300 0.107 0.000 1.172 290 P CA 1.023 64.209 63.100 0.144 0.000 0.760 290 P CB -0.071 31.688 31.700 0.098 0.000 0.773 291 K N 0.000 120.440 120.400 0.066 0.000 2.780 291 K HA 0.000 4.321 4.320 0.002 0.000 0.191 291 K CA 0.000 56.310 56.287 0.039 0.000 0.838 291 K CB 0.000 32.522 32.500 0.036 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543