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 3hor_1_B DATA FIRST_RESID 44 DATA SEQUENCE IQQNTFTRWC NEHLKCVSKR IANLQTDLSD GLRLIALLEV LSQKKMHRKH DATA SEQUENCE NQRPTFRQMQ LENVSVALEF LDRESIKLVS IDSKAIVDGN LKLILGLIWT DATA SEQUENCE LILHYSISMP MWXXXXXXXX XXXXXXXXLL GWIQNKLPQL PITNFSRDWQ DATA SEQUENCE SGRALGALVD SCAPGLCPDW DSWDASKPVT NAREAMQQAD DWLGIPQVIT DATA SEQUENCE PEEIVDPNVD EHSVMTYLSQ FPKAKL 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 44 I HA 0.000 nan 4.170 nan 0.000 0.288 44 I C 0.000 176.006 176.117 -0.185 0.000 1.063 44 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 44 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 45 Q N 1.932 121.563 119.800 -0.282 0.000 2.045 45 Q HA -0.326 4.010 4.340 -0.007 0.000 0.206 45 Q C 2.017 177.593 176.000 -0.706 0.000 0.991 45 Q CA 2.952 58.401 55.803 -0.590 0.000 0.851 45 Q CB -0.029 28.332 28.738 -0.629 0.000 0.911 45 Q HN 0.490 nan 8.270 nan 0.000 0.418 46 Q N -0.155 119.412 119.800 -0.388 0.000 2.061 46 Q HA -0.224 4.112 4.340 -0.007 0.000 0.204 46 Q C 1.782 177.741 176.000 -0.069 0.000 0.984 46 Q CA 1.790 57.481 55.803 -0.187 0.000 0.846 46 Q CB -0.120 28.570 28.738 -0.078 0.000 0.902 46 Q HN 0.429 nan 8.270 nan 0.000 0.421 47 N N -0.390 118.271 118.700 -0.066 0.000 2.137 47 N HA -0.137 4.599 4.740 -0.007 0.000 0.190 47 N C 1.699 177.237 175.510 0.046 0.000 1.017 47 N CA 1.938 54.986 53.050 -0.003 0.000 0.859 47 N CB -0.392 38.085 38.487 -0.016 0.000 1.002 47 N HN 0.349 nan 8.380 nan 0.000 0.428 48 T N 1.217 115.775 114.554 0.007 0.000 2.732 48 T HA -0.013 4.333 4.350 -0.007 0.000 0.261 48 T C 1.666 176.584 174.700 0.363 0.000 1.040 48 T CA 0.628 62.806 62.100 0.131 0.000 1.145 48 T CB -0.323 68.583 68.868 0.063 0.000 0.866 48 T HN 0.064 nan 8.240 nan 0.000 0.427 49 F N 2.221 122.266 119.950 0.158 0.000 2.120 49 F HA -0.118 4.405 4.527 -0.007 0.000 0.300 49 F C 2.816 178.779 175.800 0.271 0.000 1.095 49 F CA 0.728 58.863 58.000 0.226 0.000 1.249 49 F CB -2.015 37.079 39.000 0.156 0.000 0.995 49 F HN 0.161 nan 8.300 nan 0.000 0.480 50 T N 0.135 114.904 114.554 0.358 0.000 2.746 50 T HA -0.155 4.190 4.350 -0.007 0.000 0.267 50 T C 2.142 176.966 174.700 0.207 0.000 1.039 50 T CA 1.255 63.497 62.100 0.237 0.000 1.142 50 T CB -0.147 68.806 68.868 0.142 0.000 0.866 50 T HN 0.232 nan 8.240 nan 0.000 0.444 51 R N -0.571 120.058 120.500 0.216 0.000 2.073 51 R HA -0.040 4.296 4.340 -0.007 0.000 0.229 51 R C 2.268 178.685 176.300 0.195 0.000 1.120 51 R CA 1.178 57.376 56.100 0.164 0.000 0.967 51 R CB -0.419 29.970 30.300 0.148 0.000 0.862 51 R HN 0.430 nan 8.270 nan 0.000 0.436 52 W N 1.531 122.911 121.300 0.134 0.000 2.333 52 W HA -0.279 4.378 4.660 -0.005 0.000 0.316 52 W C 2.137 178.756 176.519 0.167 0.000 1.215 52 W CA 1.299 58.727 57.345 0.139 0.000 1.278 52 W CB -0.545 29.041 29.460 0.210 0.000 1.154 52 W HN 0.020 nan 8.180 nan 0.000 0.486 53 C N 0.711 120.161 119.300 0.250 0.000 2.413 53 C HA -0.240 4.215 4.460 -0.007 0.000 0.276 53 C C 2.513 177.460 174.990 -0.071 0.000 1.236 53 C CA 1.502 60.544 59.018 0.040 0.000 1.735 53 C CB -1.632 26.209 27.740 0.169 0.000 2.031 53 C HN 0.433 nan 8.230 nan 0.000 0.474 54 N N 0.551 119.235 118.700 -0.025 0.000 2.223 54 N HA -0.125 4.611 4.740 -0.007 0.000 0.185 54 N C 1.673 177.099 175.510 -0.140 0.000 1.016 54 N CA 1.128 54.143 53.050 -0.059 0.000 0.863 54 N CB -0.468 38.009 38.487 -0.016 0.000 0.983 54 N HN 0.543 nan 8.380 nan 0.000 0.429 55 E N 0.568 120.631 120.200 -0.228 0.000 2.085 55 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 55 E C 1.670 177.971 176.600 -0.498 0.000 0.994 55 E CA 1.327 57.506 56.400 -0.369 0.000 0.801 55 E CB -0.118 29.301 29.700 -0.469 0.000 0.743 55 E HN 0.504 nan 8.360 nan 0.000 0.453 56 H N -0.734 118.112 119.070 -0.373 0.000 2.436 56 H HA 0.050 4.601 4.556 -0.008 0.000 0.294 56 H C 1.819 177.004 175.328 -0.238 0.000 1.048 56 H CA 0.928 56.764 56.048 -0.355 0.000 1.353 56 H CB 0.016 29.466 29.762 -0.520 0.000 1.414 56 H HN 0.199 nan 8.280 nan 0.000 0.536 57 L N 1.495 122.657 121.223 -0.102 0.000 2.610 57 L HA 0.001 4.336 4.340 -0.007 0.000 0.232 57 L C 1.296 178.119 176.870 -0.080 0.000 1.149 57 L CA 0.055 54.845 54.840 -0.083 0.000 0.872 57 L CB -0.597 41.422 42.059 -0.067 0.000 0.992 57 L HN 0.127 nan 8.230 nan 0.000 0.447 58 K N -0.139 120.203 120.400 -0.098 0.000 2.447 58 K HA 0.073 4.389 4.320 -0.007 0.000 0.281 58 K C 1.060 177.619 176.600 -0.067 0.000 1.031 58 K CA 0.384 56.621 56.287 -0.082 0.000 1.019 58 K CB -0.682 31.759 32.500 -0.098 0.000 0.918 58 K HN 0.429 nan 8.250 nan 0.000 0.476 59 C N 1.042 120.310 119.300 -0.053 0.000 5.004 59 C HA -0.221 4.235 4.460 -0.007 0.000 0.279 59 C C 1.672 176.635 174.990 -0.044 0.000 1.815 59 C CA 1.256 60.247 59.018 -0.045 0.000 1.785 59 C CB -2.041 25.672 27.740 -0.044 0.000 2.284 59 C HN 0.868 nan 8.230 nan 0.000 0.590 60 V N 0.838 120.721 119.914 -0.052 0.000 2.685 60 V HA 0.242 4.358 4.120 -0.007 0.000 0.244 60 V C 1.355 177.421 176.094 -0.046 0.000 1.054 60 V CA 2.002 64.272 62.300 -0.051 0.000 1.076 60 V CB 0.391 32.175 31.823 -0.063 0.000 0.725 60 V HN 1.089 nan 8.190 nan 0.000 0.467 61 S N -1.315 114.356 115.700 -0.047 0.000 2.880 61 S HA 0.472 4.938 4.470 -0.007 0.000 0.308 61 S C -0.884 173.695 174.600 -0.035 0.000 1.195 61 S CA -0.897 57.279 58.200 -0.039 0.000 0.866 61 S CB 1.755 64.928 63.200 -0.044 0.000 1.254 61 S HN 0.160 nan 8.310 nan 0.000 0.571 62 K N 1.004 121.387 120.400 -0.029 0.000 2.185 62 K HA 0.606 4.922 4.320 -0.007 0.000 0.271 62 K C 0.747 177.334 176.600 -0.023 0.000 1.013 62 K CA -0.243 56.030 56.287 -0.024 0.000 0.943 62 K CB 0.542 33.031 32.500 -0.019 0.000 0.998 62 K HN 0.775 nan 8.250 nan 0.000 0.468 63 R N 2.187 122.676 120.500 -0.019 0.000 2.756 63 R HA 0.063 4.399 4.340 -0.007 0.000 0.264 63 R C 0.362 176.660 176.300 -0.004 0.000 1.026 63 R CA 0.312 56.404 56.100 -0.014 0.000 1.121 63 R CB -0.693 29.601 30.300 -0.011 0.000 0.999 63 R HN 0.641 nan 8.270 nan 0.000 0.449 64 I N 1.841 122.415 120.570 0.006 0.000 2.379 64 I HA 0.261 4.427 4.170 -0.007 0.000 0.290 64 I C 1.350 177.481 176.117 0.023 0.000 1.063 64 I CA 0.398 61.710 61.300 0.020 0.000 1.351 64 I CB 1.484 39.509 38.000 0.041 0.000 1.410 64 I HN 0.851 nan 8.210 nan 0.000 0.505 65 A N 5.332 128.163 122.820 0.018 0.000 2.014 65 A HA 0.104 4.419 4.320 -0.007 0.000 0.210 65 A C 0.824 178.422 177.584 0.023 0.000 1.188 65 A CA 0.600 52.647 52.037 0.017 0.000 0.731 65 A CB 0.071 19.077 19.000 0.009 0.000 0.858 65 A HN 0.667 nan 8.150 nan 0.000 0.464 66 N N -0.390 118.324 118.700 0.024 0.000 2.558 66 N HA 0.283 5.019 4.740 -0.007 0.000 0.285 66 N C -0.141 175.390 175.510 0.035 0.000 1.112 66 N CA -0.515 52.551 53.050 0.027 0.000 0.857 66 N CB 1.329 39.827 38.487 0.018 0.000 1.376 66 N HN -0.016 nan 8.380 nan 0.000 0.526 67 L N 3.398 124.651 121.223 0.050 0.000 2.265 67 L HA 0.005 4.340 4.340 -0.007 0.000 0.215 67 L C 2.116 179.018 176.870 0.054 0.000 1.117 67 L CA 1.804 56.684 54.840 0.066 0.000 0.782 67 L CB -0.248 41.870 42.059 0.098 0.000 0.914 67 L HN 0.771 nan 8.230 nan 0.000 0.441 68 Q N -1.301 118.523 119.800 0.041 0.000 2.079 68 Q HA -0.178 4.157 4.340 -0.007 0.000 0.200 68 Q C 1.857 177.873 176.000 0.026 0.000 0.974 68 Q CA 2.317 58.140 55.803 0.033 0.000 0.840 68 Q CB -0.019 28.734 28.738 0.025 0.000 0.898 68 Q HN 0.642 nan 8.270 nan 0.000 0.430 69 T N -3.469 111.098 114.554 0.021 0.000 3.034 69 T HA 0.072 4.417 4.350 -0.007 0.000 0.248 69 T C 0.901 175.608 174.700 0.012 0.000 1.040 69 T CA 0.478 62.586 62.100 0.014 0.000 1.107 69 T CB -0.047 68.826 68.868 0.008 0.000 0.932 69 T HN 0.103 nan 8.240 nan 0.000 0.474 70 D N 1.088 121.497 120.400 0.015 0.000 2.363 70 D HA 0.196 4.832 4.640 -0.007 0.000 0.220 70 D C 1.446 177.750 176.300 0.006 0.000 0.994 70 D CA 0.343 54.349 54.000 0.009 0.000 0.890 70 D CB 0.012 40.819 40.800 0.012 0.000 0.906 70 D HN 0.396 nan 8.370 nan 0.000 0.530 71 L N -0.285 120.946 121.223 0.013 0.000 2.640 71 L HA 0.131 4.466 4.340 -0.007 0.000 0.230 71 L C 1.723 178.593 176.870 0.000 0.000 1.123 71 L CA 0.091 54.936 54.840 0.007 0.000 0.900 71 L CB 0.329 42.402 42.059 0.023 0.000 1.146 71 L HN -0.129 nan 8.230 nan 0.000 0.484 72 S N 0.450 116.152 115.700 0.003 0.000 2.414 72 S HA -0.116 4.349 4.470 -0.007 0.000 0.227 72 S C 1.353 175.953 174.600 -0.001 0.000 1.022 72 S CA 1.306 59.509 58.200 0.004 0.000 0.958 72 S CB -0.117 63.088 63.200 0.007 0.000 0.797 72 S HN 0.597 nan 8.310 nan 0.000 0.493 73 D N 0.356 120.751 120.400 -0.008 0.000 2.349 73 D HA 0.197 4.833 4.640 -0.007 0.000 0.224 73 D C 1.343 177.630 176.300 -0.023 0.000 1.029 73 D CA 0.786 54.781 54.000 -0.009 0.000 0.879 73 D CB -0.664 40.130 40.800 -0.011 0.000 0.906 73 D HN 0.360 nan 8.370 nan 0.000 0.528 74 G N 0.276 109.055 108.800 -0.036 0.000 2.234 74 G HA2 -0.376 3.579 3.960 -0.007 0.000 0.260 74 G HA3 -0.376 3.579 3.960 -0.007 0.000 0.260 74 G C 1.048 175.870 174.900 -0.129 0.000 0.987 74 G CA 0.525 45.584 45.100 -0.069 0.000 0.625 74 G HN 0.426 nan 8.290 nan 0.000 0.532 75 L N -0.519 120.637 121.223 -0.111 0.000 2.027 75 L HA 0.043 4.379 4.340 -0.007 0.000 0.206 75 L C 3.103 179.894 176.870 -0.132 0.000 1.074 75 L CA 1.914 56.667 54.840 -0.145 0.000 0.745 75 L CB -0.399 41.622 42.059 -0.064 0.000 0.898 75 L HN 0.232 nan 8.230 nan 0.000 0.433 76 R N -0.593 119.856 120.500 -0.084 0.000 2.148 76 R HA -0.112 4.224 4.340 -0.007 0.000 0.223 76 R C 2.115 178.366 176.300 -0.082 0.000 1.088 76 R CA 0.661 56.718 56.100 -0.072 0.000 0.985 76 R CB -0.280 29.995 30.300 -0.041 0.000 0.880 76 R HN 0.168 nan 8.270 nan 0.000 0.451 77 L N 1.127 122.302 121.223 -0.079 0.000 2.083 77 L HA -0.116 4.220 4.340 -0.007 0.000 0.209 77 L C 1.785 178.581 176.870 -0.123 0.000 1.083 77 L CA 1.643 56.439 54.840 -0.073 0.000 0.752 77 L CB -0.225 41.803 42.059 -0.051 0.000 0.899 77 L HN 0.131 nan 8.230 nan 0.000 0.433 78 I N -1.111 119.350 120.570 -0.181 0.000 2.333 78 I HA -0.177 3.988 4.170 -0.007 0.000 0.246 78 I C 2.520 178.500 176.117 -0.227 0.000 1.106 78 I CA 0.836 61.986 61.300 -0.250 0.000 1.411 78 I CB -0.481 37.280 38.000 -0.399 0.000 1.082 78 I HN 0.290 nan 8.210 nan 0.000 0.420 79 A N 1.072 123.785 122.820 -0.180 0.000 1.873 79 A HA -0.274 4.042 4.320 -0.007 0.000 0.218 79 A C 2.268 179.757 177.584 -0.159 0.000 1.193 79 A CA 1.926 53.877 52.037 -0.145 0.000 0.629 79 A CB -0.980 17.956 19.000 -0.107 0.000 0.826 79 A HN 0.396 nan 8.150 nan 0.000 0.447 80 L N -0.288 120.843 121.223 -0.153 0.000 2.017 80 L HA -0.130 4.205 4.340 -0.007 0.000 0.208 80 L C 2.349 179.075 176.870 -0.240 0.000 1.073 80 L CA 1.752 56.482 54.840 -0.185 0.000 0.745 80 L CB -0.429 41.547 42.059 -0.139 0.000 0.894 80 L HN 0.427 nan 8.230 nan 0.000 0.432 81 L N -0.688 120.410 121.223 -0.208 0.000 2.017 81 L HA -0.226 4.109 4.340 -0.007 0.000 0.208 81 L C 2.589 179.292 176.870 -0.279 0.000 1.073 81 L CA 1.688 56.395 54.840 -0.222 0.000 0.745 81 L CB -0.716 41.229 42.059 -0.190 0.000 0.894 81 L HN 0.374 nan 8.230 nan 0.000 0.432 82 E N -0.429 119.591 120.200 -0.299 0.000 2.118 82 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 82 E C 2.236 178.732 176.600 -0.173 0.000 0.992 82 E CA 1.373 57.625 56.400 -0.247 0.000 0.804 82 E CB -0.084 29.496 29.700 -0.201 0.000 0.741 82 E HN 0.306 nan 8.360 nan 0.000 0.458 83 V N 1.196 120.995 119.914 -0.192 0.000 2.488 83 V HA -0.181 3.934 4.120 -0.007 0.000 0.246 83 V C 2.202 178.154 176.094 -0.236 0.000 1.046 83 V CA 1.121 63.318 62.300 -0.173 0.000 1.053 83 V CB -0.253 31.477 31.823 -0.155 0.000 0.679 83 V HN 0.226 nan 8.190 nan 0.000 0.458 84 L N 0.538 121.525 121.223 -0.394 0.000 2.072 84 L HA -0.106 4.229 4.340 -0.007 0.000 0.205 84 L C 2.664 179.232 176.870 -0.503 0.000 1.079 84 L CA 1.884 56.353 54.840 -0.619 0.000 0.752 84 L CB -0.639 40.785 42.059 -1.058 0.000 0.906 84 L HN 0.532 nan 8.230 nan 0.000 0.436 85 S N -1.383 114.130 115.700 -0.311 0.000 2.425 85 S HA -0.118 4.348 4.470 -0.007 0.000 0.225 85 S C 1.168 175.822 174.600 0.091 0.000 1.024 85 S CA 0.161 58.411 58.200 0.083 0.000 0.951 85 S CB 0.029 63.469 63.200 0.400 0.000 0.796 85 S HN 0.494 nan 8.310 nan 0.000 0.498 86 Q N -0.184 119.620 119.800 0.006 0.000 2.493 86 Q HA -0.149 4.187 4.340 -0.007 0.000 0.260 86 Q C -0.678 175.355 176.000 0.055 0.000 0.905 86 Q CA 0.954 56.763 55.803 0.011 0.000 1.140 86 Q CB -1.560 27.186 28.738 0.014 0.000 1.435 86 Q HN 0.680 nan 8.270 nan 0.000 0.581 87 K N 0.144 120.609 120.400 0.108 0.000 2.288 87 K HA 0.532 4.847 4.320 -0.007 0.000 0.234 87 K C 0.167 176.788 176.600 0.035 0.000 1.037 87 K CA -0.898 55.472 56.287 0.138 0.000 0.914 87 K CB 1.064 33.758 32.500 0.324 0.000 1.197 87 K HN -0.179 nan 8.250 nan 0.000 0.471 88 K N 0.679 121.106 120.400 0.045 0.000 2.177 88 K HA 0.359 4.675 4.320 -0.007 0.000 0.238 88 K C 0.341 176.919 176.600 -0.036 0.000 1.015 88 K CA -0.700 55.570 56.287 -0.029 0.000 0.922 88 K CB 0.662 33.166 32.500 0.006 0.000 1.127 88 K HN 0.413 nan 8.250 nan 0.000 0.469 89 M N 1.999 121.539 119.600 -0.100 0.000 2.184 89 M HA -0.027 4.448 4.480 -0.007 0.000 0.296 89 M C 1.835 178.260 176.300 0.207 0.000 1.165 89 M CA 0.528 55.812 55.300 -0.027 0.000 1.175 89 M CB -0.345 32.217 32.600 -0.063 0.000 1.392 89 M HN 0.647 nan 8.290 nan 0.000 0.457 90 H N 1.009 120.202 119.070 0.206 0.000 2.355 90 H HA 0.101 4.652 4.556 -0.008 0.000 0.303 90 H C 0.298 175.681 175.328 0.091 0.000 1.061 90 H CA 0.642 56.786 56.048 0.161 0.000 1.368 90 H CB -0.167 29.697 29.762 0.171 0.000 1.412 90 H HN 0.576 nan 8.280 nan 0.000 0.523 91 R N 0.929 121.152 120.500 -0.461 0.000 2.856 91 R HA 0.455 4.791 4.340 -0.007 0.000 0.258 91 R C -0.423 175.778 176.300 -0.164 0.000 1.066 91 R CA -1.006 54.944 56.100 -0.250 0.000 1.045 91 R CB 1.864 32.015 30.300 -0.249 0.000 1.178 91 R HN -0.101 nan 8.270 nan 0.000 0.499 92 K N 1.504 121.841 120.400 -0.105 0.000 2.258 92 K HA 0.096 4.412 4.320 -0.007 0.000 0.264 92 K C -0.143 176.417 176.600 -0.067 0.000 1.007 92 K CA -0.189 56.033 56.287 -0.109 0.000 0.941 92 K CB 0.502 32.931 32.500 -0.119 0.000 0.966 92 K HN 0.725 nan 8.250 nan 0.000 0.480 93 H N -0.376 118.650 119.070 -0.073 0.000 2.834 93 H HA 0.299 4.851 4.556 -0.007 0.000 0.369 93 H C -0.761 174.546 175.328 -0.036 0.000 1.174 93 H CA -0.976 55.039 56.048 -0.056 0.000 1.165 93 H CB 0.893 30.617 29.762 -0.062 0.000 1.820 93 H HN 0.416 nan 8.280 nan 0.000 0.558 94 N N 1.461 120.220 118.700 0.099 0.000 2.513 94 N HA -0.015 4.721 4.740 -0.007 0.000 0.268 94 N C 0.520 176.112 175.510 0.137 0.000 1.180 94 N CA 0.046 53.130 53.050 0.058 0.000 0.948 94 N CB 1.821 40.353 38.487 0.076 0.000 1.083 94 N HN 0.645 nan 8.380 nan 0.000 0.455 95 Q N 0.903 120.722 119.800 0.032 0.000 2.376 95 Q HA 0.053 4.389 4.340 -0.007 0.000 0.206 95 Q C 0.584 176.613 176.000 0.049 0.000 0.921 95 Q CA 0.603 56.441 55.803 0.057 0.000 0.911 95 Q CB 0.496 29.223 28.738 -0.018 0.000 1.032 95 Q HN 0.608 nan 8.270 nan 0.000 0.510 96 R N 2.026 122.546 120.500 0.035 0.000 2.651 96 R HA 0.235 4.570 4.340 -0.007 0.000 0.282 96 R C -2.728 173.586 176.300 0.023 0.000 1.565 96 R CA -1.561 54.550 56.100 0.019 0.000 1.661 96 R CB -0.634 29.670 30.300 0.006 0.000 1.189 96 R HN 0.026 nan 8.270 nan 0.000 0.621 97 P HA -0.006 nan 4.420 nan 0.000 0.238 97 P C 0.539 177.829 177.300 -0.018 0.000 1.679 97 P CA 0.512 63.634 63.100 0.036 0.000 1.080 97 P CB -0.171 31.550 31.700 0.036 0.000 1.961 98 T N -1.524 112.987 114.554 -0.071 0.000 2.867 98 T HA -0.062 4.284 4.350 -0.007 0.000 0.268 98 T C 0.592 175.039 174.700 -0.422 0.000 1.057 98 T CA 0.963 62.884 62.100 -0.299 0.000 1.136 98 T CB -0.452 68.128 68.868 -0.480 0.000 0.874 98 T HN 0.081 nan 8.240 nan 0.000 0.466 99 F N 0.329 120.282 119.950 0.005 0.000 2.470 99 F HA 0.607 5.129 4.527 -0.008 0.000 0.329 99 F C 1.566 177.369 175.800 0.006 0.000 1.072 99 F CA -1.674 56.328 58.000 0.005 0.000 0.989 99 F CB 1.414 40.416 39.000 0.004 0.000 1.193 99 F HN -0.325 nan 8.300 nan 0.000 0.481 100 R N 0.277 120.895 120.500 0.196 0.000 2.096 100 R HA -0.252 4.084 4.340 -0.007 0.000 0.240 100 R C 2.014 178.372 176.300 0.097 0.000 1.139 100 R CA 1.827 57.991 56.100 0.107 0.000 0.952 100 R CB -0.193 30.157 30.300 0.083 0.000 0.854 100 R HN 0.720 nan 8.270 nan 0.000 0.436 101 Q N 0.334 120.199 119.800 0.108 0.000 2.082 101 Q HA -0.226 4.110 4.340 -0.007 0.000 0.211 101 Q C 1.894 177.937 176.000 0.071 0.000 1.002 101 Q CA 2.427 58.273 55.803 0.071 0.000 0.868 101 Q CB -0.168 28.599 28.738 0.048 0.000 0.931 101 Q HN 0.387 nan 8.270 nan 0.000 0.414 102 M N -0.756 118.904 119.600 0.100 0.000 2.319 102 M HA -0.144 4.332 4.480 -0.007 0.000 0.265 102 M C 2.081 178.422 176.300 0.067 0.000 1.068 102 M CA 1.233 56.584 55.300 0.086 0.000 1.118 102 M CB -0.129 32.538 32.600 0.112 0.000 1.395 102 M HN 0.238 nan 8.290 nan 0.000 0.435 103 Q N 0.656 120.493 119.800 0.061 0.000 2.079 103 Q HA -0.104 4.232 4.340 -0.007 0.000 0.200 103 Q C 2.040 178.060 176.000 0.032 0.000 0.974 103 Q CA 1.241 57.067 55.803 0.038 0.000 0.840 103 Q CB -0.195 28.562 28.738 0.032 0.000 0.898 103 Q HN 0.498 nan 8.270 nan 0.000 0.430 104 L N 0.489 121.735 121.223 0.038 0.000 2.141 104 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 104 L C 2.078 178.968 176.870 0.033 0.000 1.094 104 L CA 1.116 55.976 54.840 0.033 0.000 0.763 104 L CB -0.186 41.893 42.059 0.033 0.000 0.908 104 L HN 0.227 nan 8.230 nan 0.000 0.437 105 E N -0.349 119.874 120.200 0.038 0.000 2.107 105 E HA -0.160 4.186 4.350 -0.007 0.000 0.191 105 E C 1.856 178.480 176.600 0.039 0.000 0.982 105 E CA 0.791 57.214 56.400 0.038 0.000 0.809 105 E CB 0.049 29.773 29.700 0.040 0.000 0.756 105 E HN 0.450 nan 8.360 nan 0.000 0.459 106 N N 0.413 119.134 118.700 0.036 0.000 2.039 106 N HA -0.133 4.603 4.740 -0.007 0.000 0.193 106 N C 1.908 177.410 175.510 -0.013 0.000 1.044 106 N CA 1.013 54.067 53.050 0.007 0.000 0.847 106 N CB -0.619 37.857 38.487 -0.018 0.000 1.030 106 N HN -0.024 nan 8.380 nan 0.000 0.422 107 V N 0.903 120.815 119.914 -0.003 0.000 2.660 107 V HA -0.175 3.940 4.120 -0.007 0.000 0.257 107 V C 2.203 178.316 176.094 0.031 0.000 1.088 107 V CA 1.417 63.721 62.300 0.007 0.000 1.106 107 V CB -0.597 31.233 31.823 0.013 0.000 0.686 107 V HN 0.266 nan 8.190 nan 0.000 0.481 108 S N -0.428 115.295 115.700 0.039 0.000 2.371 108 S HA -0.112 4.353 4.470 -0.007 0.000 0.224 108 S C 2.035 176.694 174.600 0.097 0.000 1.029 108 S CA 1.235 59.471 58.200 0.060 0.000 0.978 108 S CB -0.028 63.202 63.200 0.051 0.000 0.833 108 S HN 0.397 nan 8.310 nan 0.000 0.466 109 V N 2.014 121.972 119.914 0.074 0.000 2.392 109 V HA -0.234 3.882 4.120 -0.007 0.000 0.249 109 V C 2.504 178.728 176.094 0.217 0.000 1.059 109 V CA 1.833 64.186 62.300 0.088 0.000 1.051 109 V CB -1.018 30.798 31.823 -0.012 0.000 0.658 109 V HN 0.541 nan 8.190 nan 0.000 0.455 110 A N -0.758 122.127 122.820 0.108 0.000 1.970 110 A HA 0.018 4.334 4.320 -0.007 0.000 0.216 110 A C 2.129 179.809 177.584 0.160 0.000 1.170 110 A CA 1.101 53.202 52.037 0.106 0.000 0.645 110 A CB -0.316 18.688 19.000 0.006 0.000 0.816 110 A HN 0.503 nan 8.150 nan 0.000 0.447 111 L N -0.841 120.454 121.223 0.119 0.000 2.240 111 L HA -0.101 4.234 4.340 -0.007 0.000 0.211 111 L C 2.398 179.318 176.870 0.082 0.000 1.106 111 L CA 1.047 55.938 54.840 0.086 0.000 0.793 111 L CB -0.417 41.674 42.059 0.054 0.000 0.927 111 L HN 0.411 nan 8.230 nan 0.000 0.446 112 E N -0.161 120.120 120.200 0.135 0.000 2.077 112 E HA -0.244 4.102 4.350 -0.007 0.000 0.193 112 E C 1.965 178.496 176.600 -0.114 0.000 0.989 112 E CA 1.326 57.760 56.400 0.058 0.000 0.800 112 E CB -0.124 29.739 29.700 0.272 0.000 0.746 112 E HN 0.328 nan 8.360 nan 0.000 0.452 113 F N 1.364 121.237 119.950 -0.129 0.000 2.102 113 F HA -0.198 4.324 4.527 -0.008 0.000 0.298 113 F C 1.876 177.607 175.800 -0.116 0.000 1.105 113 F CA 1.280 59.179 58.000 -0.169 0.000 1.239 113 F CB -0.101 38.933 39.000 0.056 0.000 0.991 113 F HN -0.054 nan 8.300 nan 0.000 0.474 114 L N -0.118 121.153 121.223 0.080 0.000 2.043 114 L HA -0.275 4.060 4.340 -0.007 0.000 0.212 114 L C 2.158 178.920 176.870 -0.180 0.000 1.075 114 L CA 2.045 56.856 54.840 -0.048 0.000 0.752 114 L CB -0.925 41.133 42.059 -0.002 0.000 0.891 114 L HN 0.226 nan 8.230 nan 0.000 0.432 115 D N -0.137 120.173 120.400 -0.150 0.000 2.249 115 D HA -0.131 4.504 4.640 -0.007 0.000 0.205 115 D C 2.253 178.427 176.300 -0.210 0.000 0.962 115 D CA 0.698 54.605 54.000 -0.155 0.000 0.860 115 D CB 0.184 40.923 40.800 -0.100 0.000 0.955 115 D HN 0.098 nan 8.370 nan 0.000 0.505 116 R N 0.142 120.464 120.500 -0.297 0.000 2.189 116 R HA -0.008 4.327 4.340 -0.007 0.000 0.218 116 R C 0.947 177.034 176.300 -0.355 0.000 1.074 116 R CA 0.747 56.645 56.100 -0.337 0.000 0.991 116 R CB 0.271 30.295 30.300 -0.460 0.000 0.883 116 R HN 0.014 nan 8.270 nan 0.000 0.457 117 E N 0.164 120.106 120.200 -0.429 0.000 2.403 117 E HA 0.067 4.412 4.350 -0.007 0.000 0.188 117 E C -0.199 176.234 176.600 -0.278 0.000 1.056 117 E CA 0.049 56.222 56.400 -0.379 0.000 0.892 117 E CB 0.674 30.096 29.700 -0.462 0.000 1.049 117 E HN 0.083 nan 8.360 nan 0.000 0.465 118 S N 0.593 116.155 115.700 -0.230 0.000 3.521 118 S HA -0.205 4.260 4.470 -0.007 0.000 0.362 118 S C 0.422 174.895 174.600 -0.212 0.000 1.044 118 S CA 0.394 58.489 58.200 -0.175 0.000 1.091 118 S CB -1.665 61.461 63.200 -0.123 0.000 0.908 118 S HN 0.350 nan 8.310 nan 0.000 0.473 119 I N 1.530 121.922 120.570 -0.297 0.000 2.291 119 I HA 0.165 4.330 4.170 -0.007 0.000 0.292 119 I C 0.566 176.557 176.117 -0.209 0.000 1.064 119 I CA -0.330 60.751 61.300 -0.365 0.000 1.269 119 I CB 0.769 38.438 38.000 -0.550 0.000 1.418 119 I HN 0.159 nan 8.210 nan 0.000 0.485 120 K N 7.049 127.360 120.400 -0.149 0.000 2.489 120 K HA 0.288 4.604 4.320 -0.007 0.000 0.278 120 K C -1.010 175.538 176.600 -0.086 0.000 1.000 120 K CA 0.077 56.306 56.287 -0.097 0.000 1.012 120 K CB 0.686 33.145 32.500 -0.067 0.000 0.903 120 K HN 0.556 nan 8.250 nan 0.000 0.485 121 L N 3.531 124.718 121.223 -0.060 0.000 2.319 121 L HA 0.465 4.800 4.340 -0.007 0.000 0.267 121 L C -0.843 176.015 176.870 -0.019 0.000 1.011 121 L CA -1.239 53.577 54.840 -0.040 0.000 0.818 121 L CB 2.197 44.237 42.059 -0.032 0.000 1.316 121 L HN 0.510 nan 8.230 nan 0.000 0.432 122 V N -0.665 119.246 119.914 -0.005 0.000 2.327 122 V HA 0.388 4.503 4.120 -0.007 0.000 0.272 122 V C 0.247 176.349 176.094 0.013 0.000 1.019 122 V CA -0.193 62.111 62.300 0.007 0.000 0.814 122 V CB 0.594 32.429 31.823 0.020 0.000 1.040 122 V HN 0.925 nan 8.190 nan 0.000 0.440 123 S N 3.330 119.035 115.700 0.009 0.000 3.586 123 S HA -0.167 4.299 4.470 -0.007 0.000 0.309 123 S C -0.178 174.431 174.600 0.014 0.000 1.195 123 S CA 1.118 59.325 58.200 0.012 0.000 0.895 123 S CB -1.568 61.641 63.200 0.015 0.000 0.983 123 S HN 0.866 nan 8.310 nan 0.000 0.563 124 I N 2.660 123.238 120.570 0.013 0.000 2.377 124 I HA 0.526 4.692 4.170 -0.007 0.000 0.293 124 I C -0.099 176.028 176.117 0.016 0.000 0.987 124 I CA -0.641 60.669 61.300 0.017 0.000 1.185 124 I CB 1.517 39.529 38.000 0.018 0.000 1.341 124 I HN 0.381 nan 8.210 nan 0.000 0.455 125 D N 2.664 123.076 120.400 0.019 0.000 2.493 125 D HA 0.281 4.916 4.640 -0.007 0.000 0.239 125 D C 0.540 176.853 176.300 0.022 0.000 1.049 125 D CA -0.858 53.154 54.000 0.020 0.000 1.008 125 D CB 1.161 41.971 40.800 0.018 0.000 1.398 125 D HN 0.385 nan 8.370 nan 0.000 0.513 126 S N -0.852 114.862 115.700 0.024 0.000 2.419 126 S HA -0.132 4.334 4.470 -0.007 0.000 0.233 126 S C 2.051 176.664 174.600 0.023 0.000 1.016 126 S CA 1.476 59.690 58.200 0.025 0.000 0.974 126 S CB -0.972 62.245 63.200 0.027 0.000 0.786 126 S HN 0.770 nan 8.310 nan 0.000 0.492 127 K N 1.743 122.156 120.400 0.022 0.000 2.057 127 K HA 0.317 4.633 4.320 -0.007 0.000 0.206 127 K C 2.447 179.060 176.600 0.021 0.000 1.050 127 K CA 1.395 57.695 56.287 0.021 0.000 0.935 127 K CB -1.566 30.946 32.500 0.019 0.000 0.715 127 K HN 0.562 nan 8.250 nan 0.000 0.439 128 A N 0.722 123.555 122.820 0.021 0.000 1.940 128 A HA 0.009 4.325 4.320 -0.007 0.000 0.219 128 A C 2.430 180.029 177.584 0.025 0.000 1.176 128 A CA 1.649 53.700 52.037 0.023 0.000 0.631 128 A CB -0.365 18.649 19.000 0.024 0.000 0.814 128 A HN 0.528 nan 8.150 nan 0.000 0.446 129 I N -0.989 119.595 120.570 0.024 0.000 2.296 129 I HA -0.126 4.040 4.170 -0.007 0.000 0.242 129 I C 2.273 178.402 176.117 0.021 0.000 1.087 129 I CA 0.743 62.058 61.300 0.024 0.000 1.393 129 I CB -0.372 37.642 38.000 0.023 0.000 1.093 129 I HN 0.107 nan 8.210 nan 0.000 0.421 130 V N 0.712 120.638 119.914 0.019 0.000 2.392 130 V HA -0.281 3.834 4.120 -0.007 0.000 0.249 130 V C 1.285 177.390 176.094 0.018 0.000 1.059 130 V CA 1.778 64.089 62.300 0.018 0.000 1.051 130 V CB -0.656 31.180 31.823 0.021 0.000 0.658 130 V HN 0.402 nan 8.190 nan 0.000 0.455 131 D N 0.127 120.539 120.400 0.019 0.000 2.325 131 D HA 0.208 4.843 4.640 -0.007 0.000 0.234 131 D C 1.565 177.875 176.300 0.018 0.000 1.122 131 D CA 0.888 54.899 54.000 0.018 0.000 0.850 131 D CB -0.053 40.758 40.800 0.018 0.000 0.921 131 D HN 0.505 nan 8.370 nan 0.000 0.513 132 G N 2.353 111.164 108.800 0.019 0.000 2.323 132 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.292 132 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.292 132 G C 0.219 175.132 174.900 0.022 0.000 1.040 132 G CA -0.121 44.991 45.100 0.020 0.000 0.942 132 G HN 0.296 nan 8.290 nan 0.000 0.506 133 N N 0.223 118.937 118.700 0.025 0.000 2.508 133 N HA 0.244 4.980 4.740 -0.007 0.000 0.253 133 N C 1.546 177.076 175.510 0.032 0.000 1.145 133 N CA -0.499 52.566 53.050 0.025 0.000 0.973 133 N CB 0.619 39.121 38.487 0.025 0.000 1.305 133 N HN 0.219 nan 8.380 nan 0.000 0.506 134 L N 5.091 126.332 121.223 0.031 0.000 2.079 134 L HA -0.142 4.193 4.340 -0.007 0.000 0.210 134 L C 1.929 178.827 176.870 0.046 0.000 1.081 134 L CA 1.795 56.658 54.840 0.038 0.000 0.752 134 L CB -0.248 41.828 42.059 0.028 0.000 0.896 134 L HN 0.468 nan 8.230 nan 0.000 0.433 135 K N -0.840 119.581 120.400 0.035 0.000 1.985 135 K HA -0.159 4.157 4.320 -0.007 0.000 0.210 135 K C 2.006 178.636 176.600 0.051 0.000 1.047 135 K CA 1.583 57.892 56.287 0.037 0.000 0.932 135 K CB -0.638 31.875 32.500 0.023 0.000 0.716 135 K HN 0.231 nan 8.250 nan 0.000 0.439 136 L N 1.329 122.578 121.223 0.043 0.000 2.191 136 L HA -0.121 4.214 4.340 -0.007 0.000 0.212 136 L C 2.238 179.143 176.870 0.059 0.000 1.103 136 L CA 1.275 56.143 54.840 0.046 0.000 0.769 136 L CB -0.498 41.582 42.059 0.035 0.000 0.908 136 L HN 0.171 nan 8.230 nan 0.000 0.438 137 I N -1.167 119.441 120.570 0.064 0.000 2.286 137 I HA -0.292 3.874 4.170 -0.007 0.000 0.248 137 I C 2.158 178.346 176.117 0.119 0.000 1.115 137 I CA 1.207 62.553 61.300 0.078 0.000 1.392 137 I CB -0.265 37.778 38.000 0.073 0.000 1.065 137 I HN 0.224 nan 8.210 nan 0.000 0.418 138 L N 0.226 121.538 121.223 0.150 0.000 2.240 138 L HA -0.014 4.322 4.340 -0.007 0.000 0.211 138 L C 2.611 179.617 176.870 0.227 0.000 1.106 138 L CA 1.030 56.031 54.840 0.270 0.000 0.793 138 L CB -0.842 41.370 42.059 0.255 0.000 0.927 138 L HN 0.277 nan 8.230 nan 0.000 0.446 139 G N 0.119 109.001 108.800 0.135 0.000 2.422 139 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.218 139 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.218 139 G C 1.545 176.495 174.900 0.084 0.000 1.140 139 G CA 0.325 45.495 45.100 0.116 0.000 0.775 139 G HN 0.173 nan 8.290 nan 0.000 0.545 140 L N 0.960 122.216 121.223 0.056 0.000 2.027 140 L HA 0.067 4.403 4.340 -0.007 0.000 0.206 140 L C 2.559 179.417 176.870 -0.021 0.000 1.074 140 L CA 1.223 56.076 54.840 0.021 0.000 0.745 140 L CB -0.333 41.747 42.059 0.035 0.000 0.898 140 L HN 0.086 nan 8.230 nan 0.000 0.433 141 I N -1.193 119.361 120.570 -0.028 0.000 2.286 141 I HA -0.341 3.824 4.170 -0.007 0.000 0.248 141 I C 2.431 178.305 176.117 -0.406 0.000 1.115 141 I CA 1.439 62.657 61.300 -0.137 0.000 1.392 141 I CB -1.867 36.077 38.000 -0.093 0.000 1.065 141 I HN 0.610 nan 8.210 nan 0.000 0.418 142 W N 2.397 123.316 121.300 -0.634 0.000 2.358 142 W HA -0.253 4.403 4.660 -0.006 0.000 0.303 142 W C 2.301 178.599 176.519 -0.369 0.000 1.208 142 W CA 1.877 58.836 57.345 -0.644 0.000 1.274 142 W CB -0.230 28.972 29.460 -0.430 0.000 1.138 142 W HN 0.105 nan 8.180 nan 0.000 0.515 143 T N 2.052 116.414 114.554 -0.319 0.000 2.759 143 T HA -0.215 4.131 4.350 -0.007 0.000 0.269 143 T C 1.893 176.403 174.700 -0.316 0.000 1.042 143 T CA 1.751 63.655 62.100 -0.328 0.000 1.140 143 T CB -0.511 68.275 68.868 -0.136 0.000 0.864 143 T HN 0.155 nan 8.240 nan 0.000 0.455 144 L N -0.168 120.921 121.223 -0.224 0.000 2.109 144 L HA 0.029 4.365 4.340 -0.007 0.000 0.207 144 L C 2.352 179.153 176.870 -0.116 0.000 1.086 144 L CA 1.087 55.920 54.840 -0.012 0.000 0.760 144 L CB -0.438 41.702 42.059 0.134 0.000 0.910 144 L HN 0.282 nan 8.230 nan 0.000 0.437 145 I N -0.825 119.383 120.570 -0.604 0.000 2.233 145 I HA -0.270 3.896 4.170 -0.007 0.000 0.243 145 I C 2.370 178.065 176.117 -0.703 0.000 1.093 145 I CA 0.710 61.489 61.300 -0.868 0.000 1.380 145 I CB -0.114 37.153 38.000 -1.222 0.000 1.067 145 I HN 0.153 nan 8.210 nan 0.000 0.413 146 L N 0.428 121.063 121.223 -0.979 0.000 2.079 146 L HA -0.279 4.057 4.340 -0.007 0.000 0.210 146 L C 2.528 179.141 176.870 -0.427 0.000 1.081 146 L CA 2.087 56.442 54.840 -0.809 0.000 0.752 146 L CB -0.863 40.614 42.059 -0.971 0.000 0.896 146 L HN 0.345 nan 8.230 nan 0.000 0.433 147 H N -2.918 115.893 119.070 -0.431 0.000 2.329 147 H HA -0.090 4.461 4.556 -0.008 0.000 0.306 147 H C 1.878 176.988 175.328 -0.364 0.000 1.062 147 H CA 1.752 57.560 56.048 -0.400 0.000 1.364 147 H CB -0.094 29.372 29.762 -0.494 0.000 1.409 147 H HN 0.294 nan 8.280 nan 0.000 0.519 148 Y N -0.890 119.357 120.300 -0.090 0.000 2.314 148 Y HA 0.071 4.617 4.550 -0.007 0.000 0.294 148 Y C 2.943 178.787 175.900 -0.092 0.000 1.119 148 Y CA 1.128 59.189 58.100 -0.064 0.000 1.179 148 Y CB -0.120 38.399 38.460 0.098 0.000 1.025 148 Y HN 0.220 nan 8.280 nan 0.000 0.541 149 S N -0.882 114.836 115.700 0.030 0.000 2.439 149 S HA 0.106 4.572 4.470 -0.007 0.000 0.224 149 S C 1.649 176.167 174.600 -0.136 0.000 1.029 149 S CA 0.724 58.921 58.200 -0.005 0.000 0.946 149 S CB -0.057 63.123 63.200 -0.034 0.000 0.797 149 S HN 0.295 nan 8.310 nan 0.000 0.504 150 I N -0.956 119.485 120.570 -0.216 0.000 3.132 150 I HA 0.122 4.288 4.170 -0.007 0.000 0.255 150 I C 2.238 178.231 176.117 -0.206 0.000 1.118 150 I CA 0.383 61.552 61.300 -0.218 0.000 1.463 150 I CB -0.515 37.341 38.000 -0.240 0.000 1.356 150 I HN 0.180 nan 8.210 nan 0.000 0.463 151 S N 0.783 116.333 115.700 -0.250 0.000 2.453 151 S HA -0.083 4.382 4.470 -0.007 0.000 0.231 151 S C 1.956 176.392 174.600 -0.274 0.000 1.005 151 S CA 1.106 59.162 58.200 -0.240 0.000 0.949 151 S CB -0.118 62.927 63.200 -0.259 0.000 0.774 151 S HN 0.310 nan 8.310 nan 0.000 0.510 152 M N 1.904 121.300 119.600 -0.339 0.000 2.191 152 M HA 0.133 4.608 4.480 -0.007 0.000 0.262 152 M C -1.230 174.972 176.300 -0.164 0.000 1.083 152 M CA 0.882 55.993 55.300 -0.315 0.000 1.154 152 M CB -0.641 31.729 32.600 -0.384 0.000 1.344 152 M HN 0.084 nan 8.290 nan 0.000 0.431 153 P HA -0.075 nan 4.420 nan 0.000 0.236 153 P C 0.765 178.027 177.300 -0.063 0.000 1.172 153 P CA 1.285 64.335 63.100 -0.084 0.000 0.759 153 P CB -0.155 31.483 31.700 -0.102 0.000 0.843 154 M N -3.750 115.807 119.600 -0.073 0.000 2.300 154 M HA 0.140 4.615 4.480 -0.007 0.000 0.313 154 M C 1.464 177.753 176.300 -0.019 0.000 0.988 154 M CA -0.278 55.008 55.300 -0.024 0.000 1.012 154 M CB -0.058 32.532 32.600 -0.016 0.000 1.586 154 M HN -0.093 nan 8.290 nan 0.000 0.562 173 L N 1.447 122.946 121.223 0.459 0.000 2.012 173 L HA 0.099 4.435 4.340 -0.007 0.000 0.210 173 L C 2.140 179.145 176.870 0.225 0.000 1.073 173 L CA 2.778 57.818 54.840 0.333 0.000 0.748 173 L CB -1.311 40.877 42.059 0.215 0.000 0.891 173 L HN 0.455 nan 8.230 nan 0.000 0.431 174 G N -1.974 106.948 108.800 0.203 0.000 2.448 174 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.219 174 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.219 174 G C 1.417 176.422 174.900 0.175 0.000 1.127 174 G CA 0.643 45.832 45.100 0.147 0.000 0.766 174 G HN 0.629 nan 8.290 nan 0.000 0.552 175 W N 0.883 122.227 121.300 0.073 0.000 2.388 175 W HA 0.050 4.706 4.660 -0.006 0.000 0.294 175 W C 2.244 178.798 176.519 0.059 0.000 1.212 175 W CA 1.055 58.438 57.345 0.064 0.000 1.271 175 W CB -0.015 29.491 29.460 0.076 0.000 1.126 175 W HN 0.161 nan 8.180 nan 0.000 0.535 176 I N 0.139 120.937 120.570 0.381 0.000 2.233 176 I HA -0.294 3.872 4.170 -0.007 0.000 0.243 176 I C 2.463 178.587 176.117 0.012 0.000 1.093 176 I CA 1.321 62.760 61.300 0.231 0.000 1.380 176 I CB -0.773 37.454 38.000 0.379 0.000 1.067 176 I HN -0.006 nan 8.210 nan 0.000 0.413 177 Q N 0.440 120.256 119.800 0.027 0.000 2.197 177 Q HA -0.289 4.047 4.340 -0.007 0.000 0.207 177 Q C 1.856 177.805 176.000 -0.085 0.000 0.984 177 Q CA 2.053 57.836 55.803 -0.034 0.000 0.869 177 Q CB -0.285 28.446 28.738 -0.012 0.000 0.906 177 Q HN 0.441 nan 8.270 nan 0.000 0.426 178 N N 0.242 118.863 118.700 -0.131 0.000 2.216 178 N HA -0.127 4.609 4.740 -0.007 0.000 0.183 178 N C 1.353 176.716 175.510 -0.245 0.000 1.017 178 N CA 0.986 53.922 53.050 -0.190 0.000 0.861 178 N CB 0.209 38.545 38.487 -0.252 0.000 0.986 178 N HN -0.051 nan 8.380 nan 0.000 0.428 179 K N -0.132 120.063 120.400 -0.342 0.000 2.217 179 K HA 0.090 4.405 4.320 -0.007 0.000 0.202 179 K C 0.065 176.552 176.600 -0.188 0.000 1.051 179 K CA 0.580 56.676 56.287 -0.318 0.000 0.952 179 K CB 0.110 32.356 32.500 -0.422 0.000 0.736 179 K HN 0.305 nan 8.250 nan 0.000 0.453 180 L N 1.373 122.502 121.223 -0.157 0.000 2.637 180 L HA 0.203 4.539 4.340 -0.007 0.000 0.241 180 L C -1.991 174.821 176.870 -0.097 0.000 1.398 180 L CA -1.259 53.501 54.840 -0.134 0.000 0.895 180 L CB 1.549 43.502 42.059 -0.177 0.000 1.183 180 L HN -0.155 nan 8.230 nan 0.000 0.497 181 P HA -0.189 nan 4.420 nan 0.000 0.218 181 P C 1.386 178.663 177.300 -0.038 0.000 1.149 181 P CA 0.900 63.968 63.100 -0.055 0.000 0.817 181 P CB 0.167 31.839 31.700 -0.046 0.000 0.785 182 Q N -0.491 119.297 119.800 -0.019 0.000 2.482 182 Q HA -0.015 4.321 4.340 -0.007 0.000 0.209 182 Q C 0.188 176.183 176.000 -0.008 0.000 0.961 182 Q CA 0.743 56.548 55.803 0.002 0.000 0.945 182 Q CB -0.542 28.224 28.738 0.046 0.000 1.012 182 Q HN 0.312 nan 8.270 nan 0.000 0.515 183 L N 2.573 123.767 121.223 -0.048 0.000 2.333 183 L HA 0.374 4.709 4.340 -0.007 0.000 0.280 183 L C -2.170 174.632 176.870 -0.112 0.000 1.004 183 L CA -2.215 52.572 54.840 -0.088 0.000 0.820 183 L CB 2.084 44.045 42.059 -0.162 0.000 1.247 183 L HN -0.158 nan 8.230 nan 0.000 0.416 184 P HA 0.082 nan 4.420 nan 0.000 0.232 184 P C -0.354 176.856 177.300 -0.150 0.000 1.738 184 P CA -0.117 62.919 63.100 -0.106 0.000 0.948 184 P CB -0.547 31.102 31.700 -0.086 0.000 1.943 185 I N 1.770 122.236 120.570 -0.173 0.000 2.471 185 I HA 0.050 4.216 4.170 -0.007 0.000 0.286 185 I C 1.579 177.607 176.117 -0.149 0.000 1.079 185 I CA 0.633 61.805 61.300 -0.214 0.000 1.398 185 I CB 0.488 38.362 38.000 -0.211 0.000 1.403 185 I HN 0.174 nan 8.210 nan 0.000 0.530 186 T N 1.799 116.260 114.554 -0.155 0.000 3.010 186 T HA 0.149 4.495 4.350 -0.007 0.000 0.253 186 T C 0.329 174.950 174.700 -0.132 0.000 0.939 186 T CA -0.284 61.749 62.100 -0.111 0.000 0.910 186 T CB 0.202 69.029 68.868 -0.069 0.000 1.226 186 T HN 0.549 nan 8.240 nan 0.000 0.508 187 N N -0.225 118.392 118.700 -0.137 0.000 2.701 187 N HA 0.574 5.309 4.740 -0.007 0.000 0.290 187 N C -1.042 174.440 175.510 -0.046 0.000 1.338 187 N CA -1.234 51.770 53.050 -0.078 0.000 0.799 187 N CB 0.466 38.971 38.487 0.031 0.000 1.491 187 N HN -0.022 nan 8.380 nan 0.000 0.540 188 F N -1.173 118.933 119.950 0.260 0.000 2.791 188 F HA 0.463 4.986 4.527 -0.007 0.000 0.308 188 F C 1.335 177.256 175.800 0.202 0.000 1.138 188 F CA -0.346 57.798 58.000 0.240 0.000 1.294 188 F CB 0.229 39.254 39.000 0.042 0.000 0.975 188 F HN 0.693 nan 8.300 nan 0.000 0.512 189 S N -0.231 115.709 115.700 0.401 0.000 3.889 189 S HA 0.176 4.642 4.470 -0.007 0.000 0.185 189 S C 1.938 176.688 174.600 0.250 0.000 0.937 189 S CA 0.020 58.376 58.200 0.260 0.000 0.985 189 S CB 0.017 63.303 63.200 0.143 0.000 1.299 189 S HN 0.158 nan 8.310 nan 0.000 0.673 190 R N 1.279 121.869 120.500 0.149 0.000 2.062 190 R HA 0.054 4.390 4.340 -0.007 0.000 0.231 190 R C 1.660 177.974 176.300 0.022 0.000 1.136 190 R CA 1.797 57.942 56.100 0.076 0.000 0.948 190 R CB -0.630 29.686 30.300 0.027 0.000 0.845 190 R HN 0.409 nan 8.270 nan 0.000 0.430 191 D N -0.221 120.126 120.400 -0.087 0.000 2.239 191 D HA -0.195 4.441 4.640 -0.007 0.000 0.202 191 D C 1.092 177.090 176.300 -0.502 0.000 0.993 191 D CA 1.108 54.878 54.000 -0.384 0.000 0.874 191 D CB -0.160 40.240 40.800 -0.667 0.000 0.922 191 D HN 0.400 nan 8.370 nan 0.000 0.464 192 W N 0.452 121.762 121.300 0.017 0.000 3.278 192 W HA 0.233 4.889 4.660 -0.006 0.000 0.308 192 W C 2.203 178.751 176.519 0.048 0.000 1.253 192 W CA -0.499 56.870 57.345 0.040 0.000 1.759 192 W CB -0.252 29.250 29.460 0.070 0.000 1.093 192 W HN -0.027 nan 8.180 nan 0.000 0.648 193 Q N 1.194 121.098 119.800 0.173 0.000 2.170 193 Q HA -0.197 4.138 4.340 -0.007 0.000 0.203 193 Q C 2.283 178.348 176.000 0.108 0.000 0.976 193 Q CA 2.301 58.180 55.803 0.128 0.000 0.858 193 Q CB -0.126 28.662 28.738 0.084 0.000 0.907 193 Q HN 0.232 nan 8.270 nan 0.000 0.433 194 S N -1.571 114.185 115.700 0.093 0.000 2.481 194 S HA 0.052 4.517 4.470 -0.007 0.000 0.231 194 S C 1.597 176.294 174.600 0.161 0.000 0.996 194 S CA 0.840 59.104 58.200 0.107 0.000 0.942 194 S CB -0.136 63.121 63.200 0.095 0.000 0.768 194 S HN 0.718 nan 8.310 nan 0.000 0.520 195 G N 1.625 110.538 108.800 0.189 0.000 2.245 195 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.264 195 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.264 195 G C 1.054 176.164 174.900 0.350 0.000 0.985 195 G CA 0.531 45.783 45.100 0.253 0.000 0.625 195 G HN 0.557 nan 8.290 nan 0.000 0.536 196 R N 0.672 121.354 120.500 0.302 0.000 2.066 196 R HA 0.295 4.630 4.340 -0.007 0.000 0.232 196 R C 3.164 179.444 176.300 -0.033 0.000 1.131 196 R CA 1.779 58.058 56.100 0.299 0.000 0.955 196 R CB -0.483 30.000 30.300 0.306 0.000 0.851 196 R HN 0.588 nan 8.270 nan 0.000 0.432 197 A N 1.218 123.944 122.820 -0.157 0.000 2.032 197 A HA -0.155 4.161 4.320 -0.007 0.000 0.221 197 A C 2.115 179.632 177.584 -0.111 0.000 1.165 197 A CA 1.273 53.073 52.037 -0.395 0.000 0.645 197 A CB -0.608 17.941 19.000 -0.753 0.000 0.807 197 A HN 0.193 nan 8.150 nan 0.000 0.453 198 L N -1.048 120.298 121.223 0.205 0.000 2.027 198 L HA -0.107 4.228 4.340 -0.007 0.000 0.206 198 L C 2.889 179.829 176.870 0.117 0.000 1.074 198 L CA 1.152 56.170 54.840 0.296 0.000 0.745 198 L CB -1.042 41.240 42.059 0.372 0.000 0.898 198 L HN 0.467 nan 8.230 nan 0.000 0.433 199 G N -0.179 108.682 108.800 0.101 0.000 2.446 199 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.217 199 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.217 199 G C 1.793 176.402 174.900 -0.484 0.000 1.168 199 G CA 0.924 45.974 45.100 -0.083 0.000 0.771 199 G HN 0.464 nan 8.290 nan 0.000 0.551 200 A N 0.457 122.664 122.820 -1.022 0.000 1.883 200 A HA -0.018 4.298 4.320 -0.007 0.000 0.217 200 A C 2.390 179.577 177.584 -0.660 0.000 1.186 200 A CA 1.899 52.953 52.037 -1.637 0.000 0.624 200 A CB -0.467 17.361 19.000 -1.953 0.000 0.822 200 A HN 0.573 nan 8.150 nan 0.000 0.444 201 L N -0.487 120.517 121.223 -0.365 0.000 2.109 201 L HA -0.015 4.321 4.340 -0.007 0.000 0.207 201 L C 2.259 179.074 176.870 -0.093 0.000 1.086 201 L CA 1.663 56.389 54.840 -0.190 0.000 0.760 201 L CB -0.363 41.624 42.059 -0.119 0.000 0.910 201 L HN 0.106 nan 8.230 nan 0.000 0.437 202 V N -0.059 119.848 119.914 -0.012 0.000 2.427 202 V HA -0.243 3.872 4.120 -0.007 0.000 0.248 202 V C 2.196 178.375 176.094 0.141 0.000 1.051 202 V CA 1.925 64.329 62.300 0.173 0.000 1.048 202 V CB -0.615 31.366 31.823 0.263 0.000 0.666 202 V HN 0.558 nan 8.190 nan 0.000 0.456 203 D N -0.877 119.547 120.400 0.041 0.000 2.234 203 D HA -0.125 4.511 4.640 -0.007 0.000 0.205 203 D C 2.328 178.670 176.300 0.069 0.000 0.962 203 D CA 1.171 55.218 54.000 0.078 0.000 0.855 203 D CB 0.024 40.889 40.800 0.109 0.000 0.951 203 D HN 0.282 nan 8.370 nan 0.000 0.500 204 S N -1.385 114.318 115.700 0.006 0.000 2.402 204 S HA -0.126 4.340 4.470 -0.007 0.000 0.229 204 S C 1.973 176.600 174.600 0.044 0.000 1.021 204 S CA 1.165 59.366 58.200 0.001 0.000 0.974 204 S CB -0.481 62.672 63.200 -0.078 0.000 0.800 204 S HN 0.500 nan 8.310 nan 0.000 0.484 205 C N 1.051 120.413 119.300 0.103 0.000 2.464 205 C HA 0.580 5.035 4.460 -0.007 0.000 0.278 205 C C 1.287 176.388 174.990 0.185 0.000 1.375 205 C CA 0.047 59.170 59.018 0.176 0.000 1.761 205 C CB -1.011 26.914 27.740 0.307 0.000 1.944 205 C HN 0.645 nan 8.230 nan 0.000 0.509 206 A N 0.418 123.351 122.820 0.188 0.000 2.872 206 A HA 0.538 4.854 4.320 -0.007 0.000 0.305 206 A C -3.027 174.649 177.584 0.153 0.000 1.171 206 A CA -0.689 51.469 52.037 0.200 0.000 0.782 206 A CB 0.158 19.344 19.000 0.311 0.000 1.329 206 A HN 0.117 nan 8.150 nan 0.000 0.432 207 P HA 0.297 nan 4.420 nan 0.000 0.260 207 P C 1.245 178.591 177.300 0.077 0.000 1.185 207 P CA 2.272 65.428 63.100 0.092 0.000 0.763 207 P CB 0.868 32.613 31.700 0.076 0.000 0.776 208 G N 2.221 111.058 108.800 0.062 0.000 2.796 208 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.198 208 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.198 208 G C 0.954 175.860 174.900 0.009 0.000 1.062 208 G CA 0.016 45.131 45.100 0.024 0.000 0.752 208 G HN 0.431 nan 8.290 nan 0.000 0.487 209 L N 0.298 121.533 121.223 0.021 0.000 1.990 209 L HA -0.007 4.328 4.340 -0.007 0.000 0.213 209 L C 1.213 178.154 176.870 0.120 0.000 1.072 209 L CA 1.753 56.612 54.840 0.032 0.000 0.755 209 L CB -0.379 41.740 42.059 0.099 0.000 0.889 209 L HN 0.465 nan 8.230 nan 0.000 0.432 210 C N -1.016 118.374 119.300 0.150 0.000 3.495 210 C HA 0.274 4.730 4.460 -0.007 0.000 0.201 210 C C -1.387 173.687 174.990 0.140 0.000 1.408 210 C CA -0.869 58.267 59.018 0.197 0.000 1.367 210 C CB 0.146 28.011 27.740 0.208 0.000 1.845 210 C HN 0.214 nan 8.230 nan 0.000 0.500 211 P HA -0.035 nan 4.420 nan 0.000 0.222 211 P C 0.739 177.980 177.300 -0.098 0.000 1.153 211 P CA 1.544 64.668 63.100 0.040 0.000 0.798 211 P CB 0.078 31.791 31.700 0.023 0.000 0.796 212 D N -0.694 119.656 120.400 -0.083 0.000 2.434 212 D HA -0.071 4.565 4.640 -0.007 0.000 0.232 212 D C 1.454 177.428 176.300 -0.543 0.000 1.166 212 D CA -0.565 53.327 54.000 -0.181 0.000 0.830 212 D CB -1.355 39.485 40.800 0.066 0.000 0.960 212 D HN 0.388 nan 8.370 nan 0.000 0.497 213 W N 2.020 122.837 121.300 -0.805 0.000 2.425 213 W HA -0.134 4.522 4.660 -0.007 0.000 0.277 213 W C 0.361 176.425 176.519 -0.758 0.000 1.231 213 W CA 0.895 57.359 57.345 -1.467 0.000 1.248 213 W CB -0.594 28.183 29.460 -1.139 0.000 1.117 213 W HN -0.019 nan 8.180 nan 0.000 0.568 214 D N 1.438 121.111 120.400 -1.212 0.000 2.349 214 D HA -0.115 4.521 4.640 -0.007 0.000 0.224 214 D C 1.489 177.567 176.300 -0.371 0.000 1.029 214 D CA 1.153 54.583 54.000 -0.950 0.000 0.879 214 D CB -0.674 39.358 40.800 -1.280 0.000 0.906 214 D HN 0.237 nan 8.370 nan 0.000 0.528 215 S N -1.896 113.662 115.700 -0.237 0.000 2.593 215 S HA 0.169 4.634 4.470 -0.007 0.000 0.236 215 S C 0.024 174.745 174.600 0.201 0.000 0.991 215 S CA -0.956 57.230 58.200 -0.023 0.000 0.963 215 S CB -0.391 62.794 63.200 -0.026 0.000 0.865 215 S HN 0.045 nan 8.310 nan 0.000 0.488 216 W N 2.748 124.058 121.300 0.017 0.000 2.150 216 W HA 0.450 5.105 4.660 -0.008 0.000 0.341 216 W C 0.292 176.836 176.519 0.042 0.000 1.276 216 W CA -1.159 56.218 57.345 0.054 0.000 1.238 216 W CB 0.062 29.591 29.460 0.114 0.000 1.128 216 W HN 0.130 nan 8.180 nan 0.000 0.581 217 D N 1.641 122.169 120.400 0.213 0.000 2.365 217 D HA 0.292 4.927 4.640 -0.007 0.000 0.237 217 D C 0.907 177.275 176.300 0.113 0.000 1.190 217 D CA -0.005 54.064 54.000 0.115 0.000 0.867 217 D CB 1.076 41.905 40.800 0.049 0.000 1.050 217 D HN 0.370 nan 8.370 nan 0.000 0.491 218 A N 2.879 125.770 122.820 0.118 0.000 2.216 218 A HA -0.099 4.217 4.320 -0.007 0.000 0.214 218 A C 1.813 179.437 177.584 0.066 0.000 1.160 218 A CA 1.195 53.295 52.037 0.106 0.000 0.725 218 A CB -0.295 18.761 19.000 0.093 0.000 0.784 218 A HN 0.521 nan 8.150 nan 0.000 0.472 219 S N -1.203 114.525 115.700 0.047 0.000 2.593 219 S HA 0.165 4.631 4.470 -0.007 0.000 0.217 219 S C 0.637 175.248 174.600 0.018 0.000 0.966 219 S CA -0.018 58.199 58.200 0.029 0.000 0.914 219 S CB -0.059 63.154 63.200 0.021 0.000 0.776 219 S HN 0.435 nan 8.310 nan 0.000 0.523 220 K N 1.571 121.981 120.400 0.017 0.000 3.022 220 K HA 0.286 4.602 4.320 -0.007 0.000 0.178 220 K C -2.535 174.058 176.600 -0.012 0.000 1.089 220 K CA -1.772 54.510 56.287 -0.010 0.000 0.916 220 K CB 1.437 33.915 32.500 -0.036 0.000 1.159 220 K HN 0.161 nan 8.250 nan 0.000 0.592 221 P HA -0.113 nan 4.420 nan 0.000 0.216 221 P C 1.498 178.809 177.300 0.018 0.000 1.153 221 P CA 0.526 63.649 63.100 0.039 0.000 0.844 221 P CB 0.323 32.053 31.700 0.050 0.000 0.787 222 V N -0.114 119.800 119.914 -0.000 0.000 2.287 222 V HA -0.268 3.847 4.120 -0.007 0.000 0.248 222 V C 2.379 178.447 176.094 -0.043 0.000 1.053 222 V CA 2.679 64.972 62.300 -0.013 0.000 1.027 222 V CB -1.802 30.012 31.823 -0.015 0.000 0.646 222 V HN 0.187 nan 8.190 nan 0.000 0.447 223 T N 0.299 114.811 114.554 -0.071 0.000 2.720 223 T HA -0.201 4.144 4.350 -0.007 0.000 0.268 223 T C 1.796 176.365 174.700 -0.218 0.000 1.037 223 T CA 1.804 63.827 62.100 -0.129 0.000 1.144 223 T CB -0.398 68.385 68.868 -0.143 0.000 0.864 223 T HN 0.453 nan 8.240 nan 0.000 0.444 224 N N 1.449 120.017 118.700 -0.219 0.000 2.039 224 N HA -0.019 4.717 4.740 -0.007 0.000 0.193 224 N C 2.166 177.629 175.510 -0.079 0.000 1.044 224 N CA 1.524 54.390 53.050 -0.307 0.000 0.847 224 N CB -0.836 37.654 38.487 0.006 0.000 1.030 224 N HN 0.427 nan 8.380 nan 0.000 0.422 225 A N 1.465 124.312 122.820 0.044 0.000 1.877 225 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 225 A C 2.228 179.846 177.584 0.058 0.000 1.186 225 A CA 1.198 53.295 52.037 0.100 0.000 0.620 225 A CB -0.582 18.463 19.000 0.075 0.000 0.822 225 A HN 0.178 nan 8.150 nan 0.000 0.443 226 R N -0.446 120.054 120.500 0.001 0.000 2.140 226 R HA -0.262 4.074 4.340 -0.007 0.000 0.250 226 R C 2.191 178.502 176.300 0.019 0.000 1.150 226 R CA 2.250 58.349 56.100 -0.002 0.000 0.966 226 R CB -0.239 30.043 30.300 -0.030 0.000 0.869 226 R HN 0.667 nan 8.270 nan 0.000 0.445 227 E N -0.141 120.045 120.200 -0.023 0.000 2.046 227 E HA -0.069 4.277 4.350 -0.007 0.000 0.190 227 E C 1.688 178.393 176.600 0.174 0.000 0.982 227 E CA 1.649 58.055 56.400 0.011 0.000 0.800 227 E CB -0.266 29.335 29.700 -0.164 0.000 0.756 227 E HN 0.347 nan 8.360 nan 0.000 0.449 228 A N 0.297 123.283 122.820 0.276 0.000 1.933 228 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 228 A C 2.280 180.056 177.584 0.320 0.000 1.175 228 A CA 1.848 54.113 52.037 0.381 0.000 0.628 228 A CB -0.504 18.765 19.000 0.448 0.000 0.814 228 A HN 0.382 nan 8.150 nan 0.000 0.444 229 M N -1.963 117.786 119.600 0.249 0.000 2.334 229 M HA -0.061 4.414 4.480 -0.007 0.000 0.266 229 M C 2.335 178.767 176.300 0.220 0.000 1.082 229 M CA 1.334 56.791 55.300 0.262 0.000 1.141 229 M CB -0.102 32.566 32.600 0.114 0.000 1.380 229 M HN 0.417 nan 8.290 nan 0.000 0.440 230 Q N 0.590 120.485 119.800 0.158 0.000 2.124 230 Q HA -0.157 4.179 4.340 -0.007 0.000 0.202 230 Q C 2.065 178.167 176.000 0.170 0.000 0.977 230 Q CA 1.621 57.506 55.803 0.137 0.000 0.850 230 Q CB -0.022 28.771 28.738 0.093 0.000 0.901 230 Q HN 0.364 nan 8.270 nan 0.000 0.429 231 Q N -0.524 119.394 119.800 0.196 0.000 2.016 231 Q HA -0.085 4.251 4.340 -0.007 0.000 0.200 231 Q C 2.046 178.211 176.000 0.275 0.000 0.978 231 Q CA 1.565 57.495 55.803 0.212 0.000 0.833 231 Q CB -0.700 28.163 28.738 0.209 0.000 0.895 231 Q HN 0.475 nan 8.270 nan 0.000 0.427 232 A N 1.684 124.685 122.820 0.301 0.000 1.873 232 A HA -0.262 4.053 4.320 -0.007 0.000 0.218 232 A C 1.986 179.682 177.584 0.187 0.000 1.193 232 A CA 2.041 54.250 52.037 0.287 0.000 0.629 232 A CB -0.844 18.377 19.000 0.368 0.000 0.826 232 A HN 0.397 nan 8.150 nan 0.000 0.447 233 D N 0.020 120.528 120.400 0.180 0.000 2.120 233 D HA -0.197 4.439 4.640 -0.007 0.000 0.191 233 D C 1.397 177.777 176.300 0.133 0.000 0.994 233 D CA 1.861 55.936 54.000 0.124 0.000 0.838 233 D CB -0.463 40.411 40.800 0.124 0.000 0.976 233 D HN 0.365 nan 8.370 nan 0.000 0.447 234 D N -0.880 119.630 120.400 0.182 0.000 2.133 234 D HA -0.165 4.471 4.640 -0.007 0.000 0.195 234 D C 1.789 178.266 176.300 0.295 0.000 0.997 234 D CA 0.774 54.906 54.000 0.219 0.000 0.840 234 D CB -0.350 40.598 40.800 0.247 0.000 0.947 234 D HN 0.507 nan 8.370 nan 0.000 0.452 235 W N -0.025 121.306 121.300 0.051 0.000 2.798 235 W HA 0.155 4.811 4.660 -0.005 0.000 0.260 235 W C 1.396 177.939 176.519 0.041 0.000 1.165 235 W CA 0.021 57.397 57.345 0.052 0.000 1.501 235 W CB 0.316 29.821 29.460 0.074 0.000 1.023 235 W HN -0.121 nan 8.180 nan 0.000 0.615 236 L N 0.542 121.858 121.223 0.155 0.000 2.567 236 L HA 0.227 4.563 4.340 -0.007 0.000 0.225 236 L C 1.792 178.624 176.870 -0.063 0.000 1.119 236 L CA 0.892 55.749 54.840 0.028 0.000 0.871 236 L CB -0.729 41.383 42.059 0.089 0.000 1.036 236 L HN 0.220 nan 8.230 nan 0.000 0.459 237 G N 0.713 109.483 108.800 -0.050 0.000 2.184 237 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.264 237 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.264 237 G C 0.413 175.250 174.900 -0.106 0.000 0.975 237 G CA -0.222 44.832 45.100 -0.077 0.000 0.642 237 G HN 0.218 nan 8.290 nan 0.000 0.536 238 I N 2.414 122.896 120.570 -0.147 0.000 2.471 238 I HA 0.179 4.345 4.170 -0.007 0.000 0.294 238 I C -1.799 174.272 176.117 -0.077 0.000 1.123 238 I CA -1.735 59.416 61.300 -0.248 0.000 1.336 238 I CB -0.053 37.612 38.000 -0.558 0.000 1.430 238 I HN -0.060 nan 8.210 nan 0.000 0.533 239 P HA 0.111 nan 4.420 nan 0.000 0.271 239 P C -0.530 176.880 177.300 0.183 0.000 1.218 239 P CA -0.300 62.823 63.100 0.038 0.000 0.780 239 P CB 0.467 32.154 31.700 -0.023 0.000 0.901 240 Q N 1.240 121.146 119.800 0.177 0.000 3.150 240 Q HA 0.083 4.418 4.340 -0.007 0.000 0.297 240 Q C 1.194 177.300 176.000 0.176 0.000 1.382 240 Q CA -0.312 55.618 55.803 0.213 0.000 1.059 240 Q CB -0.174 28.627 28.738 0.105 0.000 1.559 240 Q HN 0.344 nan 8.270 nan 0.000 0.548 241 V N -0.913 119.168 119.914 0.279 0.000 2.626 241 V HA -0.025 4.091 4.120 -0.007 0.000 0.252 241 V C 0.908 177.120 176.094 0.198 0.000 1.067 241 V CA 1.056 63.508 62.300 0.254 0.000 1.081 241 V CB -0.241 31.803 31.823 0.368 0.000 0.686 241 V HN 0.500 nan 8.190 nan 0.000 0.468 242 I N 1.827 122.486 120.570 0.150 0.000 2.433 242 I HA 0.525 4.690 4.170 -0.007 0.000 0.292 242 I C 0.491 176.563 176.117 -0.074 0.000 1.001 242 I CA -0.369 60.946 61.300 0.025 0.000 1.119 242 I CB 1.990 39.993 38.000 0.005 0.000 1.289 242 I HN 0.346 nan 8.210 nan 0.000 0.438 243 T N 3.963 118.490 114.554 -0.045 0.000 2.868 243 T HA 0.360 4.706 4.350 -0.007 0.000 0.292 243 T C -1.976 172.675 174.700 -0.082 0.000 1.028 243 T CA -1.257 60.811 62.100 -0.054 0.000 1.059 243 T CB 1.186 70.041 68.868 -0.022 0.000 0.991 243 T HN 0.402 nan 8.240 nan 0.000 0.531 244 P HA -0.075 nan 4.420 nan 0.000 0.215 244 P C 1.333 178.615 177.300 -0.030 0.000 1.153 244 P CA 1.084 64.151 63.100 -0.055 0.000 0.853 244 P CB 0.041 31.724 31.700 -0.029 0.000 0.788 245 E N -0.109 120.078 120.200 -0.023 0.000 2.070 245 E HA -0.211 4.135 4.350 -0.007 0.000 0.197 245 E C 1.976 178.569 176.600 -0.012 0.000 1.004 245 E CA 1.404 57.796 56.400 -0.013 0.000 0.805 245 E CB -0.776 28.917 29.700 -0.012 0.000 0.744 245 E HN 0.420 nan 8.360 nan 0.000 0.451 246 E N 0.083 120.270 120.200 -0.021 0.000 2.051 246 E HA -0.134 4.211 4.350 -0.007 0.000 0.192 246 E C 2.157 178.747 176.600 -0.017 0.000 0.991 246 E CA 0.855 57.242 56.400 -0.022 0.000 0.799 246 E CB -0.155 29.527 29.700 -0.029 0.000 0.748 246 E HN 0.241 nan 8.360 nan 0.000 0.449 247 I N 0.859 121.411 120.570 -0.030 0.000 2.614 247 I HA -0.157 4.008 4.170 -0.007 0.000 0.258 247 I C 1.863 178.007 176.117 0.046 0.000 1.189 247 I CA 0.740 62.033 61.300 -0.013 0.000 1.462 247 I CB 0.340 38.298 38.000 -0.070 0.000 1.092 247 I HN 0.027 nan 8.210 nan 0.000 0.442 248 V N -2.742 117.198 119.914 0.043 0.000 3.621 248 V HA 0.162 4.277 4.120 -0.007 0.000 0.285 248 V C 0.800 176.922 176.094 0.047 0.000 1.346 248 V CA -0.412 61.928 62.300 0.067 0.000 1.104 248 V CB -0.737 31.125 31.823 0.065 0.000 0.913 248 V HN 0.189 nan 8.190 nan 0.000 0.432 249 D N 2.361 122.778 120.400 0.029 0.000 2.525 249 D HA 0.053 4.689 4.640 -0.007 0.000 0.235 249 D C -1.459 174.859 176.300 0.028 0.000 1.137 249 D CA -0.729 53.283 54.000 0.020 0.000 0.868 249 D CB 1.984 42.787 40.800 0.006 0.000 1.180 249 D HN 0.191 nan 8.370 nan 0.000 0.465 250 P HA -0.032 nan 4.420 nan 0.000 0.225 250 P C 0.213 177.526 177.300 0.021 0.000 1.148 250 P CA 0.843 63.958 63.100 0.025 0.000 0.779 250 P CB 0.297 32.008 31.700 0.017 0.000 0.780 251 N N -0.672 118.035 118.700 0.012 0.000 2.338 251 N HA 0.088 4.824 4.740 -0.007 0.000 0.251 251 N C -0.122 175.385 175.510 -0.005 0.000 1.199 251 N CA -0.059 52.993 53.050 0.003 0.000 0.879 251 N CB 1.081 39.565 38.487 -0.004 0.000 1.159 251 N HN 0.033 nan 8.380 nan 0.000 0.514 252 V N -0.155 119.762 119.914 0.004 0.000 2.843 252 V HA 0.156 4.272 4.120 -0.007 0.000 0.305 252 V C 0.422 176.507 176.094 -0.014 0.000 1.065 252 V CA -0.737 61.559 62.300 -0.008 0.000 1.116 252 V CB 0.594 32.422 31.823 0.009 0.000 0.968 252 V HN 0.122 nan 8.190 nan 0.000 0.487 253 D N 2.868 123.240 120.400 -0.046 0.000 2.264 253 D HA 0.097 4.733 4.640 -0.007 0.000 0.249 253 D C 0.894 177.138 176.300 -0.094 0.000 1.070 253 D CA -0.095 53.861 54.000 -0.072 0.000 0.912 253 D CB 1.361 42.114 40.800 -0.079 0.000 1.193 253 D HN 0.835 nan 8.370 nan 0.000 0.427 254 E N 1.076 121.184 120.200 -0.153 0.000 2.265 254 E HA -0.268 4.078 4.350 -0.007 0.000 0.196 254 E C 1.002 177.440 176.600 -0.270 0.000 0.996 254 E CA 1.083 57.402 56.400 -0.135 0.000 0.832 254 E CB -0.572 29.073 29.700 -0.091 0.000 0.756 254 E HN 0.628 nan 8.360 nan 0.000 0.491 255 H N 0.978 119.886 119.070 -0.271 0.000 2.326 255 H HA -0.008 4.544 4.556 -0.007 0.000 0.301 255 H C 2.303 177.548 175.328 -0.140 0.000 1.081 255 H CA 1.683 57.445 56.048 -0.477 0.000 1.334 255 H CB 0.114 29.357 29.762 -0.864 0.000 1.385 255 H HN 0.087 nan 8.280 nan 0.000 0.504 256 S N 0.128 115.829 115.700 0.003 0.000 2.383 256 S HA -0.150 4.316 4.470 -0.007 0.000 0.229 256 S C 2.366 177.011 174.600 0.074 0.000 1.030 256 S CA 1.228 59.453 58.200 0.041 0.000 1.002 256 S CB -0.243 62.922 63.200 -0.059 0.000 0.829 256 S HN 0.143 nan 8.310 nan 0.000 0.467 257 V N 1.745 121.665 119.914 0.011 0.000 2.379 257 V HA -0.114 4.002 4.120 -0.007 0.000 0.245 257 V C 2.181 178.253 176.094 -0.037 0.000 1.044 257 V CA 1.562 63.861 62.300 -0.002 0.000 1.036 257 V CB -0.643 31.157 31.823 -0.038 0.000 0.664 257 V HN 0.444 nan 8.190 nan 0.000 0.453 258 M N 0.774 120.280 119.600 -0.158 0.000 2.159 258 M HA -0.157 4.319 4.480 -0.007 0.000 0.263 258 M C 2.374 178.644 176.300 -0.051 0.000 1.063 258 M CA 2.248 57.386 55.300 -0.270 0.000 1.110 258 M CB -0.787 31.591 32.600 -0.370 0.000 1.374 258 M HN 0.632 nan 8.290 nan 0.000 0.411 259 T N -1.894 112.717 114.554 0.095 0.000 2.821 259 T HA -0.208 4.137 4.350 -0.007 0.000 0.267 259 T C 1.671 176.427 174.700 0.094 0.000 1.046 259 T CA 1.172 63.298 62.100 0.044 0.000 1.139 259 T CB -0.746 68.174 68.868 0.086 0.000 0.871 259 T HN 0.441 nan 8.240 nan 0.000 0.454 260 Y N 2.153 122.488 120.300 0.058 0.000 2.133 260 Y HA 0.175 4.721 4.550 -0.007 0.000 0.287 260 Y C 2.060 178.044 175.900 0.140 0.000 1.134 260 Y CA 0.998 59.157 58.100 0.099 0.000 1.133 260 Y CB -0.495 38.015 38.460 0.083 0.000 0.987 260 Y HN 0.154 nan 8.280 nan 0.000 0.502 261 L N 0.183 121.414 121.223 0.013 0.000 2.376 261 L HA -0.111 4.224 4.340 -0.007 0.000 0.219 261 L C 2.419 179.299 176.870 0.017 0.000 1.133 261 L CA 1.180 56.027 54.840 0.012 0.000 0.816 261 L CB -0.686 41.325 42.059 -0.080 0.000 0.933 261 L HN 0.365 nan 8.230 nan 0.000 0.449 262 S N -1.113 114.539 115.700 -0.079 0.000 2.522 262 S HA -0.125 4.341 4.470 -0.007 0.000 0.227 262 S C 1.690 176.201 174.600 -0.149 0.000 0.986 262 S CA 0.216 58.330 58.200 -0.143 0.000 0.929 262 S CB -0.156 62.952 63.200 -0.153 0.000 0.769 262 S HN 0.508 nan 8.310 nan 0.000 0.529 263 Q N -0.097 119.617 119.800 -0.142 0.000 2.291 263 Q HA 0.003 4.338 4.340 -0.007 0.000 0.205 263 Q C 1.265 177.083 176.000 -0.304 0.000 0.970 263 Q CA 1.123 56.800 55.803 -0.210 0.000 0.876 263 Q CB -0.433 28.118 28.738 -0.312 0.000 0.935 263 Q HN 0.636 nan 8.270 nan 0.000 0.455 264 F N 0.810 120.577 119.950 -0.305 0.000 2.098 264 F HA -0.050 4.473 4.527 -0.006 0.000 0.294 264 F C -0.574 174.953 175.800 -0.456 0.000 1.107 264 F CA 0.778 58.618 58.000 -0.268 0.000 1.234 264 F CB -1.549 37.361 39.000 -0.150 0.000 1.002 264 F HN 0.043 nan 8.300 nan 0.000 0.472 265 P HA -0.200 nan 4.420 nan 0.000 0.215 265 P C 1.397 178.491 177.300 -0.342 0.000 1.157 265 P CA 1.691 64.230 63.100 -0.934 0.000 0.868 265 P CB -0.043 30.959 31.700 -1.163 0.000 0.788 266 K N 0.586 120.832 120.400 -0.256 0.000 2.074 266 K HA -0.131 4.185 4.320 -0.007 0.000 0.209 266 K C 1.759 178.312 176.600 -0.078 0.000 1.048 266 K CA 1.871 58.084 56.287 -0.124 0.000 0.926 266 K CB -1.219 31.242 32.500 -0.065 0.000 0.713 266 K HN -0.005 nan 8.250 nan 0.000 0.444 267 A N 0.009 122.774 122.820 -0.092 0.000 2.259 267 A HA 0.102 4.418 4.320 -0.007 0.000 0.208 267 A C 0.387 177.974 177.584 0.004 0.000 1.201 267 A CA 0.886 52.889 52.037 -0.056 0.000 0.824 267 A CB -0.456 18.484 19.000 -0.099 0.000 0.838 267 A HN 0.485 nan 8.150 nan 0.000 0.485 268 K N -2.263 118.151 120.400 0.024 0.000 3.529 268 K HA -0.203 4.112 4.320 -0.007 0.000 0.313 268 K C 0.114 176.832 176.600 0.197 0.000 1.316 268 K CA 0.998 57.344 56.287 0.099 0.000 0.988 268 K CB -2.089 30.450 32.500 0.064 0.000 1.252 268 K HN 0.587 nan 8.250 nan 0.000 0.438 269 L N 0.000 121.360 121.223 0.228 0.000 2.949 269 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 269 L CA 0.000 55.028 54.840 0.314 0.000 0.813 269 L CB 0.000 42.274 42.059 0.359 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502