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 3iyu_1_A DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSK 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.299 177.300 -0.001 0.000 1.155 58 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 58 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 59 I N 0.179 120.749 120.570 0.000 0.000 2.693 59 I HA 0.357 4.527 4.170 0.000 0.000 0.303 59 I C 0.478 176.596 176.117 0.002 0.000 1.025 59 I CA -0.681 60.619 61.300 0.001 0.000 1.086 59 I CB 2.249 40.251 38.000 0.003 0.000 1.268 59 I HN 0.307 nan 8.210 nan 0.000 0.440 60 T N 3.173 117.728 114.554 0.002 0.000 2.930 60 T HA 0.099 4.449 4.350 0.000 0.000 0.306 60 T C 0.974 175.677 174.700 0.004 0.000 1.045 60 T CA -0.013 62.088 62.100 0.002 0.000 1.134 60 T CB 0.852 69.721 68.868 0.001 0.000 0.961 60 T HN 0.920 nan 8.240 nan 0.000 0.545 61 G N 1.769 110.572 108.800 0.004 0.000 3.337 61 G HA2 0.211 4.171 3.960 0.000 0.000 0.246 61 G HA3 0.211 4.171 3.960 0.000 0.000 0.246 61 G C 0.555 175.459 174.900 0.007 0.000 1.131 61 G CA -0.528 44.576 45.100 0.006 0.000 0.773 61 G HN 0.745 nan 8.290 nan 0.000 0.544 62 S N -0.469 115.234 115.700 0.006 0.000 2.573 62 S HA 0.189 4.659 4.470 0.000 0.000 0.277 62 S C 0.689 175.295 174.600 0.010 0.000 1.346 62 S CA -0.326 57.877 58.200 0.006 0.000 1.034 62 S CB 1.460 64.661 63.200 0.002 0.000 0.879 62 S HN 0.154 nan 8.310 nan 0.000 0.528 63 M N 1.638 121.245 119.600 0.011 0.000 2.866 63 M HA 0.155 4.635 4.480 0.000 0.000 0.319 63 M C -0.387 175.919 176.300 0.010 0.000 1.244 63 M CA -0.303 55.008 55.300 0.018 0.000 0.974 63 M CB -0.232 32.382 32.600 0.024 0.000 1.291 63 M HN 0.662 nan 8.290 nan 0.000 0.513 64 D N 1.261 121.659 120.400 -0.003 0.000 2.368 64 D HA -0.001 4.639 4.640 0.000 0.000 0.268 64 D C 0.424 176.705 176.300 -0.032 0.000 1.298 64 D CA 0.489 54.477 54.000 -0.021 0.000 0.938 64 D CB 0.999 41.784 40.800 -0.025 0.000 1.101 64 D HN 0.355 nan 8.370 nan 0.000 0.509 65 T N 1.734 116.261 114.554 -0.045 0.000 3.215 65 T HA 0.154 4.504 4.350 0.000 0.000 0.254 65 T C 0.853 175.397 174.700 -0.260 0.000 1.149 65 T CA -0.238 61.832 62.100 -0.050 0.000 1.042 65 T CB 0.028 68.906 68.868 0.016 0.000 0.966 65 T HN 0.444 nan 8.240 nan 0.000 0.534 66 A N 2.117 124.762 122.820 -0.291 0.000 2.492 66 A HA 0.478 4.798 4.320 0.000 0.000 0.254 66 A C -0.401 176.978 177.584 -0.341 0.000 1.091 66 A CA -0.494 51.263 52.037 -0.468 0.000 0.768 66 A CB -0.395 18.458 19.000 -0.245 0.000 1.028 66 A HN 0.555 nan 8.150 nan 0.000 0.498 67 Y N 1.241 121.541 120.300 0.001 0.000 2.331 67 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 67 Y C 0.582 176.481 175.900 -0.001 0.000 0.976 67 Y CA -1.102 56.998 58.100 0.000 0.000 1.137 67 Y CB 0.622 39.083 38.460 0.001 0.000 1.172 67 Y HN 0.742 nan 8.280 nan 0.000 0.478 68 A N 4.043 126.930 122.820 0.113 0.000 2.492 68 A HA 0.171 4.491 4.320 0.000 0.000 0.254 68 A C 0.038 177.680 177.584 0.096 0.000 1.091 68 A CA -0.669 51.410 52.037 0.070 0.000 0.768 68 A CB -0.227 18.797 19.000 0.039 0.000 1.028 68 A HN 0.818 nan 8.150 nan 0.000 0.498 69 N N 1.705 120.455 118.700 0.084 0.000 2.508 69 N HA 0.345 5.085 4.740 0.000 0.000 0.264 69 N C 0.560 176.093 175.510 0.038 0.000 1.216 69 N CA 1.006 54.100 53.050 0.074 0.000 0.943 69 N CB 1.184 39.712 38.487 0.068 0.000 1.113 69 N HN 0.964 nan 8.380 nan 0.000 0.447 70 S N 0.244 115.958 115.700 0.024 0.000 3.864 70 S HA -0.248 4.222 4.470 0.000 0.000 0.633 70 S C 0.629 175.214 174.600 -0.024 0.000 2.048 70 S CA 1.348 59.545 58.200 -0.005 0.000 2.651 70 S CB -1.332 61.863 63.200 -0.008 0.000 0.315 70 S HN 0.980 nan 8.310 nan 0.000 1.413 71 T N -0.720 113.798 114.554 -0.060 0.000 5.252 71 T HA -0.041 4.309 4.350 0.000 0.000 0.266 71 T C 0.831 175.429 174.700 -0.169 0.000 2.214 71 T CA 1.186 63.238 62.100 -0.080 0.000 3.765 71 T CB -1.500 67.337 68.868 -0.051 0.000 0.185 71 T HN 0.663 nan 8.240 nan 0.000 0.611 72 Q N 0.635 120.293 119.800 -0.237 0.000 2.378 72 Q HA 0.100 4.440 4.340 0.000 0.000 0.205 72 Q C 1.772 177.385 176.000 -0.644 0.000 0.954 72 Q CA 1.317 56.803 55.803 -0.528 0.000 0.901 72 Q CB 0.021 28.437 28.738 -0.537 0.000 0.981 72 Q HN 0.482 nan 8.270 nan 0.000 0.483 73 E N 1.774 121.817 120.200 -0.261 0.000 2.047 73 E HA -0.188 4.162 4.350 0.000 0.000 0.191 73 E C 1.392 177.916 176.600 -0.127 0.000 0.987 73 E CA 1.367 57.703 56.400 -0.106 0.000 0.799 73 E CB 0.169 29.851 29.700 -0.029 0.000 0.752 73 E HN 0.365 nan 8.360 nan 0.000 0.449 74 E N -0.855 119.262 120.200 -0.139 0.000 2.106 74 E HA -0.108 4.242 4.350 0.000 0.000 0.192 74 E C 1.947 178.458 176.600 -0.149 0.000 0.984 74 E CA 1.484 57.822 56.400 -0.104 0.000 0.806 74 E CB -0.037 29.624 29.700 -0.065 0.000 0.750 74 E HN 0.232 nan 8.360 nan 0.000 0.458 75 T N 0.598 114.992 114.554 -0.267 0.000 2.904 75 T HA -0.045 4.305 4.350 0.000 0.000 0.267 75 T C 1.502 175.875 174.700 -0.543 0.000 1.059 75 T CA 0.675 62.577 62.100 -0.329 0.000 1.137 75 T CB -0.253 68.372 68.868 -0.405 0.000 0.879 75 T HN 0.159 nan 8.240 nan 0.000 0.467 76 F N 0.965 120.556 119.950 -0.598 0.000 2.134 76 F HA -0.019 4.508 4.527 0.000 0.000 0.299 76 F C 2.114 177.609 175.800 -0.508 0.000 1.097 76 F CA 0.573 58.074 58.000 -0.832 0.000 1.264 76 F CB -0.292 38.358 39.000 -0.584 0.000 1.001 76 F HN 0.090 nan 8.300 nan 0.000 0.479 77 L N -0.621 120.538 121.223 -0.106 0.000 2.095 77 L HA -0.106 4.234 4.340 0.000 0.000 0.204 77 L C 2.213 179.053 176.870 -0.050 0.000 1.080 77 L CA 1.731 56.533 54.840 -0.065 0.000 0.759 77 L CB -0.826 41.213 42.059 -0.034 0.000 0.914 77 L HN 0.188 nan 8.230 nan 0.000 0.439 78 T N -5.219 109.307 114.554 -0.048 0.000 3.085 78 T HA 0.245 4.595 4.350 0.000 0.000 0.264 78 T C 0.515 175.252 174.700 0.063 0.000 1.019 78 T CA -0.313 61.792 62.100 0.010 0.000 0.910 78 T CB 0.378 69.254 68.868 0.013 0.000 1.059 78 T HN -0.004 nan 8.240 nan 0.000 0.542 79 S N 1.751 117.497 115.700 0.078 0.000 2.600 79 S HA 0.730 5.200 4.470 0.000 0.000 0.300 79 S C -0.219 174.589 174.600 0.347 0.000 1.087 79 S CA -0.824 57.531 58.200 0.258 0.000 0.965 79 S CB 1.959 65.387 63.200 0.379 0.000 1.089 79 S HN 0.636 nan 8.310 nan 0.000 0.496 80 T N -0.223 114.604 114.554 0.455 0.000 2.888 80 T HA 0.741 5.091 4.350 0.000 0.000 0.284 80 T C -0.971 173.962 174.700 0.388 0.000 1.017 80 T CA -0.767 61.589 62.100 0.426 0.000 1.022 80 T CB 1.117 70.269 68.868 0.473 0.000 1.013 80 T HN 0.315 nan 8.240 nan 0.000 0.465 81 L N 2.091 123.338 121.223 0.040 0.000 2.349 81 L HA 0.687 5.027 4.340 0.000 0.000 0.278 81 L C -1.206 175.565 176.870 -0.164 0.000 0.996 81 L CA -0.717 54.001 54.840 -0.204 0.000 0.825 81 L CB 1.047 42.524 42.059 -0.969 0.000 1.243 81 L HN 0.998 nan 8.230 nan 0.000 0.412 82 c N 5.984 124.628 118.600 0.074 0.000 2.301 82 c HA 0.546 5.116 4.570 0.000 0.000 0.323 82 c C -0.053 174.050 174.090 0.022 0.000 1.265 82 c CA -0.998 55.382 56.329 0.085 0.000 1.503 82 c CB 0.492 43.165 42.510 0.271 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.374 121.223 -0.104 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.994 176.870 0.071 0.000 1.044 83 L CA -0.301 54.610 54.840 0.118 0.000 0.807 83 L CB 0.561 42.777 42.059 0.263 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.954 120.300 0.310 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.961 175.900 0.302 0.000 0.992 84 Y CA -0.687 57.542 58.100 0.217 0.000 1.121 84 Y CB 1.150 39.698 38.460 0.148 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.369 120.300 0.289 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.167 175.900 -0.732 0.000 1.084 85 Y CA -3.644 54.450 58.100 -0.011 0.000 1.068 85 Y CB 1.139 39.633 38.460 0.057 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.011 177.300 -0.425 0.000 1.259 86 P CA -0.194 62.295 63.100 -1.017 0.000 0.826 86 P CB 2.144 33.515 31.700 -0.549 0.000 1.064 87 T N 0.387 114.756 114.554 -0.308 0.000 2.622 87 T HA -0.155 4.195 4.350 0.000 0.000 0.266 87 T C 1.567 176.143 174.700 -0.207 0.000 1.047 87 T CA 1.452 63.452 62.100 -0.167 0.000 1.159 87 T CB -0.632 68.177 68.868 -0.098 0.000 0.863 87 T HN 0.506 nan 8.240 nan 0.000 0.422 88 E N 1.316 121.417 120.200 -0.164 0.000 2.169 88 E HA -0.224 4.126 4.350 0.000 0.000 0.202 88 E C 2.457 178.854 176.600 -0.337 0.000 1.016 88 E CA 1.379 57.706 56.400 -0.121 0.000 0.817 88 E CB -0.657 29.066 29.700 0.040 0.000 0.736 88 E HN 0.570 nan 8.360 nan 0.000 0.462 89 A N 1.485 123.856 122.820 -0.748 0.000 1.851 89 A HA -0.130 4.190 4.320 0.000 0.000 0.216 89 A C 2.478 179.378 177.584 -1.140 0.000 1.195 89 A CA 2.590 53.566 52.037 -1.767 0.000 0.622 89 A CB -0.779 17.012 19.000 -2.015 0.000 0.831 89 A HN 0.313 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.003 122.820 -0.875 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.475 177.584 -0.650 0.000 1.181 90 A CA 2.222 53.655 52.037 -1.007 0.000 0.620 90 A CB -1.322 17.353 19.000 -0.542 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.304 114.027 114.554 -0.371 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.376 174.700 -0.177 0.000 1.042 91 T CA 1.609 63.583 62.100 -0.210 0.000 1.140 91 T CB -0.245 68.556 68.868 -0.111 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.407 120.200 -0.176 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.514 176.600 -0.073 0.000 0.995 92 E CA 0.555 56.938 56.400 -0.030 0.000 0.836 92 E CB -0.156 29.651 29.700 0.179 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.014 120.570 -0.321 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.895 176.117 -0.046 0.000 1.142 93 I CA 0.379 61.481 61.300 -0.330 0.000 1.451 93 I CB -0.060 37.281 38.000 -1.099 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.412 120.029 118.700 -0.138 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.010 175.510 0.037 0.000 1.097 94 N CA 0.756 53.785 53.050 -0.035 0.000 0.710 94 N CB -0.907 37.587 38.487 0.012 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.337 120.400 0.069 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.900 176.300 0.194 0.000 1.041 95 D CA -0.516 53.579 54.000 0.159 0.000 0.861 95 D CB 0.670 41.639 40.800 0.283 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.025 118.700 0.123 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.244 175.510 0.048 0.000 1.078 96 N CA 0.378 53.478 53.050 0.083 0.000 0.902 96 N CB 0.388 38.900 38.487 0.041 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.536 115.212 115.700 0.079 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 176.007 174.600 0.017 0.000 1.031 97 S CA -0.958 57.248 58.200 0.010 0.000 1.014 97 S CB -0.712 62.506 63.200 0.030 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.408 121.300 -0.106 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.223 176.519 -0.342 0.000 1.208 98 W CA 0.966 58.204 57.345 -0.177 0.000 1.274 98 W CB -0.882 28.310 29.460 -0.447 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.127 120.400 -1.469 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 178.152 176.600 -0.278 0.000 1.048 99 K CA 2.014 57.503 56.287 -1.331 0.000 0.930 99 K CB -0.567 31.180 32.500 -1.256 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.776 121.045 120.400 -0.218 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.963 176.300 -0.002 0.000 0.985 100 D CA 1.533 55.499 54.000 -0.057 0.000 0.826 100 D CB -0.155 40.615 40.800 -0.049 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.509 114.554 0.019 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.860 174.700 0.037 0.000 1.040 101 T CA 1.192 63.328 62.100 0.059 0.000 1.156 101 T CB -0.486 68.471 68.868 0.149 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.145 121.223 0.035 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.819 179.670 176.870 -0.031 0.000 1.089 102 L CA 0.985 55.794 54.840 -0.051 0.000 0.757 102 L CB -0.603 41.474 42.059 0.030 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.752 115.006 115.700 0.097 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.581 174.600 0.118 0.000 1.026 103 S CA 1.105 59.399 58.200 0.157 0.000 0.981 103 S CB -0.122 63.137 63.200 0.099 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.519 120.354 119.800 0.057 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.080 178.100 176.000 0.033 0.000 0.972 104 Q CA 0.862 56.690 55.803 0.041 0.000 0.847 104 Q CB -0.280 28.471 28.738 0.023 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.558 120.659 121.223 -0.009 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.887 178.733 176.870 -0.039 0.000 1.103 105 L CA 0.937 55.742 54.840 -0.059 0.000 0.769 105 L CB -0.235 41.731 42.059 -0.156 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.609 119.950 -0.029 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.139 177.942 175.800 0.006 0.000 1.111 106 F CA 0.231 58.207 58.000 -0.040 0.000 1.445 106 F CB 0.127 39.062 39.000 -0.108 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.332 121.223 0.168 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.439 176.870 0.011 0.000 1.085 107 L CA 1.408 56.288 54.840 0.066 0.000 0.755 107 L CB -1.160 40.918 42.059 0.032 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.451 114.554 0.029 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.561 174.700 -0.011 0.000 1.040 108 T CA 1.467 63.569 62.100 0.003 0.000 1.156 108 T CB -0.000 68.874 68.868 0.010 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.922 120.400 0.059 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 177.809 176.600 -0.256 0.000 1.035 109 K CA 0.766 57.108 56.287 0.091 0.000 0.982 109 K CB -0.323 32.359 32.500 0.304 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.767 109.329 108.800 -0.396 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.964 173.319 174.900 -1.029 0.000 1.027 110 G CA -0.500 43.979 45.100 -1.036 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.445 122.487 121.300 -0.430 0.000 2.362 111 W HA 0.544 5.204 4.660 0.000 0.000 0.316 111 W C -1.682 174.737 176.519 -0.166 0.000 1.024 111 W CA -2.652 54.543 57.345 -0.249 0.000 1.270 111 W CB 1.418 30.699 29.460 -0.299 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.108 178.425 177.300 0.028 0.000 1.186 112 P CA 0.882 63.986 63.100 0.006 0.000 0.767 112 P CB 1.076 32.772 31.700 -0.007 0.000 0.820 113 T N 0.906 115.474 114.554 0.024 0.000 2.527 113 T HA -0.256 4.094 4.350 0.000 0.000 0.258 113 T C 1.950 176.660 174.700 0.017 0.000 1.175 113 T CA 1.821 63.936 62.100 0.025 0.000 1.168 113 T CB -1.900 66.983 68.868 0.026 0.000 0.860 113 T HN 0.578 nan 8.240 nan 0.000 0.429 114 G N 0.349 109.174 108.800 0.042 0.000 3.094 114 G HA2 0.161 4.121 3.960 0.000 0.000 0.208 114 G HA3 0.161 4.121 3.960 0.000 0.000 0.208 114 G C 1.405 176.361 174.900 0.092 0.000 1.189 114 G CA 0.724 45.877 45.100 0.088 0.000 0.856 114 G HN 0.619 nan 8.290 nan 0.000 0.510 115 S N -0.667 114.998 115.700 -0.058 0.000 2.315 115 S HA 0.074 4.544 4.470 0.000 0.000 0.211 115 S C 1.087 175.133 174.600 -0.923 0.000 1.029 115 S CA 0.257 58.353 58.200 -0.173 0.000 0.956 115 S CB -0.067 63.169 63.200 0.061 0.000 0.918 115 S HN -0.003 nan 8.310 nan 0.000 0.470 116 V N 3.316 122.728 119.914 -0.837 0.000 2.488 116 V HA 0.416 4.536 4.120 0.000 0.000 0.277 116 V C -0.781 174.707 176.094 -1.010 0.000 1.046 116 V CA -0.354 61.298 62.300 -1.080 0.000 0.986 116 V CB -0.221 30.960 31.823 -1.071 0.000 0.989 116 V HN 0.545 nan 8.190 nan 0.000 0.475 117 Y N 3.327 123.393 120.300 -0.390 0.000 2.669 117 Y HA 0.805 5.355 4.550 0.000 0.000 0.335 117 Y C -0.892 174.697 175.900 -0.519 0.000 1.116 117 Y CA -2.119 55.767 58.100 -0.355 0.000 1.081 117 Y CB 0.980 39.335 38.460 -0.175 0.000 1.297 117 Y HN 0.375 nan 8.280 nan 0.000 0.484 118 F N 0.745 120.733 119.950 0.063 0.000 2.522 118 F HA 0.727 5.254 4.527 0.000 0.000 0.324 118 F C -0.437 175.283 175.800 -0.133 0.000 1.077 118 F CA -1.033 56.995 58.000 0.046 0.000 0.944 118 F CB 1.810 40.905 39.000 0.158 0.000 1.175 118 F HN 0.088 nan 8.300 nan 0.000 0.468 119 K N 1.679 121.991 120.400 -0.146 0.000 2.471 119 K HA 0.301 4.621 4.320 0.000 0.000 0.252 119 K C -1.091 175.242 176.600 -0.445 0.000 0.938 119 K CA -0.661 55.462 56.287 -0.272 0.000 0.796 119 K CB 1.772 34.057 32.500 -0.358 0.000 1.161 119 K HN 0.618 nan 8.250 nan 0.000 0.425 120 E N 3.074 123.066 120.200 -0.348 0.000 1.993 120 E HA 0.106 4.456 4.350 0.000 0.000 0.271 120 E C -0.606 175.936 176.600 -0.097 0.000 1.008 120 E CA -0.659 55.487 56.400 -0.424 0.000 0.814 120 E CB 0.142 29.730 29.700 -0.188 0.000 1.098 120 E HN 0.398 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.413 120.300 -0.077 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.216 175.900 0.041 0.000 1.083 121 Y CA -0.780 57.365 58.100 0.074 0.000 1.206 121 Y CB 0.787 39.321 38.460 0.123 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.436 113.195 114.554 0.128 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.503 174.700 0.118 0.000 1.118 122 T CA 0.430 62.541 62.100 0.018 0.000 1.058 122 T CB -0.411 68.478 68.868 0.035 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.081 120.400 0.334 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.670 177.224 176.300 0.423 0.000 1.229 123 D CA -1.096 53.098 54.000 0.323 0.000 0.808 123 D CB 0.611 41.516 40.800 0.174 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.622 121.359 120.570 0.279 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.589 176.117 0.127 0.000 1.136 124 I CA 1.467 62.853 61.300 0.143 0.000 1.425 124 I CB -0.260 37.793 38.000 0.088 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.193 122.691 122.820 0.108 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.120 177.584 0.060 0.000 1.187 125 A CA 2.020 54.093 52.037 0.060 0.000 0.614 125 A CB -0.706 18.323 19.000 0.047 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.408 114.362 115.700 0.117 0.000 2.368 126 S HA -0.138 4.332 4.470 0.000 0.000 0.224 126 S C 1.791 176.458 174.600 0.112 0.000 1.029 126 S CA 1.469 59.734 58.200 0.108 0.000 0.988 126 S CB -0.549 62.736 63.200 0.141 0.000 0.838 126 S HN 0.590 nan 8.310 nan 0.000 0.462 127 F N 3.090 123.054 119.950 0.023 0.000 2.154 127 F HA -0.135 4.392 4.527 0.000 0.000 0.301 127 F C 2.489 178.217 175.800 -0.119 0.000 1.087 127 F CA 2.012 59.979 58.000 -0.056 0.000 1.274 127 F CB -0.931 37.889 39.000 -0.301 0.000 1.009 127 F HN 0.395 nan 8.300 nan 0.000 0.485 128 S N -0.391 115.171 115.700 -0.231 0.000 2.382 128 S HA -0.148 4.322 4.470 0.000 0.000 0.228 128 S C 1.979 176.409 174.600 -0.285 0.000 1.027 128 S CA 1.453 59.462 58.200 -0.317 0.000 0.991 128 S CB -1.244 61.877 63.200 -0.131 0.000 0.823 128 S HN 0.228 nan 8.310 nan 0.000 0.469 129 V N 2.373 122.181 119.914 -0.177 0.000 2.239 129 V HA -0.044 4.076 4.120 0.000 0.000 0.242 129 V C 2.095 178.090 176.094 -0.166 0.000 1.038 129 V CA 1.950 64.163 62.300 -0.145 0.000 1.002 129 V CB -0.743 31.034 31.823 -0.078 0.000 0.641 129 V HN 0.471 nan 8.190 nan 0.000 0.449 130 D N 0.716 121.037 120.400 -0.132 0.000 2.504 130 D HA 0.041 4.681 4.640 0.000 0.000 0.243 130 D C -1.924 174.278 176.300 -0.162 0.000 1.203 130 D CA -1.172 52.769 54.000 -0.098 0.000 0.847 130 D CB -0.078 40.723 40.800 0.002 0.000 0.973 130 D HN 0.397 nan 8.370 nan 0.000 0.490 131 P HA 0.098 nan 4.420 nan 0.000 0.214 131 P C -0.401 176.695 177.300 -0.341 0.000 1.826 131 P CA -0.139 62.686 63.100 -0.459 0.000 0.977 131 P CB -0.467 30.788 31.700 -0.741 0.000 1.930 132 Q N 2.146 121.759 119.800 -0.310 0.000 2.423 132 Q HA 0.224 4.564 4.340 0.000 0.000 0.235 132 Q C -0.117 175.584 176.000 -0.498 0.000 1.100 132 Q CA -0.579 55.002 55.803 -0.371 0.000 0.908 132 Q CB 0.040 28.544 28.738 -0.389 0.000 1.312 132 Q HN 0.381 nan 8.270 nan 0.000 0.497 133 L N 4.450 125.508 121.223 -0.275 0.000 2.628 133 L HA -0.129 4.211 4.340 0.000 0.000 0.274 133 L C 0.258 177.087 176.870 -0.069 0.000 1.209 133 L CA 0.281 55.064 54.840 -0.094 0.000 0.930 133 L CB 0.025 42.058 42.059 -0.044 0.000 1.183 133 L HN 0.784 nan 8.230 nan 0.000 0.492 134 Y N 2.216 122.662 120.300 0.244 0.000 2.347 134 Y HA -0.022 4.528 4.550 0.000 0.000 0.294 134 Y C 1.561 177.537 175.900 0.126 0.000 1.117 134 Y CA -0.022 58.163 58.100 0.141 0.000 1.184 134 Y CB 0.010 38.530 38.460 0.099 0.000 1.047 134 Y HN 0.711 nan 8.280 nan 0.000 0.546 135 c N -0.828 117.989 118.600 0.362 0.000 2.407 135 c HA 0.379 4.949 4.570 0.000 0.000 0.366 135 c C 1.471 175.695 174.090 0.223 0.000 1.213 135 c CA -1.127 55.385 56.329 0.306 0.000 2.011 135 c CB 1.335 44.090 42.510 0.408 0.000 2.306 135 c HN 0.343 nan 8.230 nan 0.000 0.527 136 D N 0.163 120.684 120.400 0.201 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.211 176.300 -0.107 0.000 1.001 136 D CA 2.138 56.167 54.000 0.047 0.000 0.841 136 D CB -0.294 40.586 40.800 0.132 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.350 120.760 120.300 0.182 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.276 176.281 175.900 0.176 0.000 0.965 137 Y CA -0.778 57.418 58.100 0.159 0.000 1.108 137 Y CB 1.184 39.736 38.460 0.154 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.449 118.700 0.317 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.658 174.040 175.510 0.314 0.000 0.995 138 N CA -0.495 52.779 53.050 0.373 0.000 0.903 138 N CB 3.010 41.698 38.487 0.335 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.851 122.969 119.914 0.340 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.830 175.471 176.094 0.345 0.000 1.018 139 V CA -0.580 61.881 62.300 0.268 0.000 0.842 139 V CB 1.460 33.400 31.823 0.195 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.413 119.914 0.277 0.000 2.394 140 V HA 0.567 4.687 4.120 0.000 0.000 0.282 140 V C -0.568 175.649 176.094 0.204 0.000 1.031 140 V CA -0.572 61.880 62.300 0.253 0.000 0.881 140 V CB 1.576 33.446 31.823 0.079 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.161 129.552 121.223 0.281 0.000 2.265 141 L HA 0.550 4.890 4.340 0.000 0.000 0.288 141 L C 0.123 177.207 176.870 0.357 0.000 1.058 141 L CA 0.502 55.525 54.840 0.305 0.000 0.809 141 L CB 1.199 43.470 42.059 0.355 0.000 1.179 141 L HN 0.600 nan 8.230 nan 0.000 0.429 142 M N 4.129 123.896 119.600 0.278 0.000 2.125 142 M HA 0.330 4.810 4.480 0.000 0.000 0.321 142 M C -0.147 176.316 176.300 0.272 0.000 0.983 142 M CA -0.568 54.892 55.300 0.267 0.000 0.934 142 M CB 1.657 34.336 32.600 0.131 0.000 1.542 142 M HN 0.393 nan 8.290 nan 0.000 0.424 143 K N 3.636 124.237 120.400 0.335 0.000 2.310 143 K HA 0.150 4.470 4.320 0.000 0.000 0.290 143 K C -0.625 176.058 176.600 0.138 0.000 1.077 143 K CA -0.250 56.190 56.287 0.255 0.000 0.922 143 K CB 0.501 33.209 32.500 0.347 0.000 1.057 143 K HN 0.567 nan 8.250 nan 0.000 0.479 144 Y N 3.717 124.020 120.300 0.005 0.000 2.844 144 Y HA -0.301 4.249 4.550 0.000 0.000 0.350 144 Y C 0.446 176.330 175.900 -0.028 0.000 1.277 144 Y CA 1.437 59.527 58.100 -0.017 0.000 1.478 144 Y CB 0.583 39.013 38.460 -0.051 0.000 1.346 144 Y HN 0.804 nan 8.280 nan 0.000 0.660 145 D N 0.984 121.121 120.400 -0.438 0.000 2.618 145 D HA 0.185 4.825 4.640 0.000 0.000 0.278 145 D C 1.049 177.290 176.300 -0.099 0.000 1.203 145 D CA 1.022 54.919 54.000 -0.170 0.000 1.073 145 D CB 0.198 40.901 40.800 -0.161 0.000 1.632 145 D HN 0.625 nan 8.370 nan 0.000 0.473 146 A N -0.328 122.252 122.820 -0.401 0.000 3.688 146 A HA -0.208 4.112 4.320 0.000 0.000 0.233 146 A C 1.677 179.167 177.584 -0.156 0.000 0.905 146 A CA 1.911 53.755 52.037 -0.323 0.000 1.744 146 A CB -2.338 16.793 19.000 0.217 0.000 0.863 146 A HN 0.238 nan 8.150 nan 0.000 0.743 147 T N 0.056 114.549 114.554 -0.102 0.000 3.043 147 T HA 0.283 4.633 4.350 0.000 0.000 0.263 147 T C 1.173 175.832 174.700 -0.069 0.000 1.094 147 T CA 1.311 63.378 62.100 -0.055 0.000 1.127 147 T CB -0.177 68.675 68.868 -0.025 0.000 0.905 147 T HN 0.505 nan 8.240 nan 0.000 0.490 148 L N 1.129 122.287 121.223 -0.108 0.000 2.872 148 L HA 0.311 4.651 4.340 0.000 0.000 0.245 148 L C 2.202 179.006 176.870 -0.110 0.000 1.211 148 L CA -0.028 54.762 54.840 -0.084 0.000 1.013 148 L CB -0.213 41.812 42.059 -0.057 0.000 1.326 148 L HN 0.212 nan 8.230 nan 0.000 0.525 149 Q N 1.010 120.720 119.800 -0.150 0.000 2.045 149 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 149 Q C 2.156 178.124 176.000 -0.054 0.000 0.991 149 Q CA 1.998 57.724 55.803 -0.128 0.000 0.851 149 Q CB 0.005 28.679 28.738 -0.106 0.000 0.911 149 Q HN 0.491 nan 8.270 nan 0.000 0.418 150 L N 1.156 122.359 121.223 -0.033 0.000 2.201 150 L HA -0.161 4.179 4.340 0.000 0.000 0.212 150 L C 1.410 178.272 176.870 -0.015 0.000 1.105 150 L CA 1.740 56.571 54.840 -0.014 0.000 0.775 150 L CB -0.310 41.745 42.059 -0.008 0.000 0.913 150 L HN 0.229 nan 8.230 nan 0.000 0.440 151 D N -0.790 119.598 120.400 -0.021 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.222 178.517 176.300 -0.009 0.000 0.978 151 D CA 1.609 55.600 54.000 -0.015 0.000 0.833 151 D CB -0.140 40.654 40.800 -0.010 0.000 0.961 151 D HN 0.406 nan 8.370 nan 0.000 0.470 152 M N 0.143 119.736 119.600 -0.013 0.000 2.132 152 M HA -0.117 4.363 4.480 0.000 0.000 0.263 152 M C 2.409 178.717 176.300 0.013 0.000 1.065 152 M CA 0.913 56.213 55.300 0.000 0.000 1.122 152 M CB -0.269 32.317 32.600 -0.023 0.000 1.365 152 M HN -0.089 nan 8.290 nan 0.000 0.411 153 S N 0.427 116.132 115.700 0.009 0.000 2.356 153 S HA -0.164 4.306 4.470 0.000 0.000 0.223 153 S C 1.675 176.291 174.600 0.025 0.000 1.032 153 S CA 1.566 59.780 58.200 0.022 0.000 1.005 153 S CB -0.118 63.093 63.200 0.019 0.000 0.867 153 S HN 0.457 nan 8.310 nan 0.000 0.449 154 E N 0.192 120.395 120.200 0.005 0.000 2.106 154 E HA -0.094 4.256 4.350 0.000 0.000 0.192 154 E C 2.008 178.590 176.600 -0.030 0.000 0.984 154 E CA 1.159 57.550 56.400 -0.015 0.000 0.806 154 E CB -0.210 29.470 29.700 -0.034 0.000 0.750 154 E HN 0.377 nan 8.360 nan 0.000 0.458 155 L N 0.522 121.732 121.223 -0.022 0.000 2.109 155 L HA -0.052 4.288 4.340 0.000 0.000 0.207 155 L C 2.105 178.981 176.870 0.011 0.000 1.086 155 L CA 1.639 56.459 54.840 -0.033 0.000 0.760 155 L CB -0.437 41.630 42.059 0.012 0.000 0.910 155 L HN 0.055 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.076 122.820 0.047 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.750 177.584 0.093 0.000 1.190 156 A CA 1.792 53.871 52.037 0.071 0.000 0.617 156 A CB -1.045 17.996 19.000 0.068 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.160 120.400 0.107 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.248 176.300 0.360 0.000 0.992 157 D CA 1.248 55.368 54.000 0.199 0.000 0.854 157 D CB -0.168 40.745 40.800 0.189 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.820 121.223 0.177 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.515 176.870 0.178 0.000 1.076 158 L CA 0.446 55.364 54.840 0.130 0.000 0.761 158 L CB -0.155 41.795 42.059 -0.181 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.300 120.570 0.065 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.452 176.117 0.077 0.000 1.084 159 I CA 1.224 62.548 61.300 0.040 0.000 1.365 159 I CB -0.176 37.835 38.000 0.019 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.290 121.566 121.223 0.088 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.423 177.317 176.870 0.039 0.000 1.133 160 L CA 1.034 55.914 54.840 0.066 0.000 0.798 160 L CB -0.704 41.394 42.059 0.065 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -0.931 117.807 118.700 0.063 0.000 2.402 161 N HA 0.234 4.974 4.740 0.000 0.000 0.294 161 N C -0.659 174.790 175.510 -0.101 0.000 1.203 161 N CA -0.685 52.316 53.050 -0.081 0.000 0.838 161 N CB 1.512 39.858 38.487 -0.236 0.000 1.306 161 N HN -0.026 nan 8.380 nan 0.000 0.510 162 E N 0.652 120.698 120.200 -0.256 0.000 2.174 162 E HA 0.220 4.570 4.350 0.000 0.000 0.282 162 E C -1.523 174.883 176.600 -0.324 0.000 0.992 162 E CA -0.423 55.871 56.400 -0.177 0.000 0.803 162 E CB 0.817 30.433 29.700 -0.139 0.000 1.090 162 E HN 0.379 nan 8.360 nan 0.000 0.396 163 W N 4.074 125.351 121.300 -0.038 0.000 2.761 163 W HA 0.472 5.132 4.660 0.000 0.000 0.340 163 W C -1.077 175.421 176.519 -0.034 0.000 1.072 163 W CA -0.828 56.495 57.345 -0.036 0.000 1.215 163 W CB 1.497 30.932 29.460 -0.043 0.000 1.420 163 W HN 0.355 nan 8.180 nan 0.000 0.519 164 L N 3.869 125.243 121.223 0.252 0.000 2.376 164 L HA 0.735 5.075 4.340 0.000 0.000 0.275 164 L C -1.050 175.913 176.870 0.155 0.000 0.987 164 L CA -0.337 54.582 54.840 0.132 0.000 0.828 164 L CB 0.761 42.855 42.059 0.059 0.000 1.249 164 L HN 0.533 nan 8.230 nan 0.000 0.409 165 c N 2.941 121.596 118.600 0.091 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.521 173.577 174.090 0.014 0.000 1.251 165 c CA -1.007 55.352 56.329 0.050 0.000 1.593 165 c CB 2.097 44.614 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.188 119.884 118.700 -0.007 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.389 175.510 -0.051 0.000 1.262 166 N CA -0.872 52.167 53.050 -0.020 0.000 0.773 166 N CB 2.078 40.559 38.487 -0.009 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.407 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.284 177.300 -0.051 0.000 1.261 167 P CA -0.281 62.787 63.100 -0.053 0.000 0.821 167 P CB 1.284 32.968 31.700 -0.026 0.000 1.013 168 M N 1.581 121.128 119.600 -0.087 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.045 176.328 176.300 0.122 0.000 1.092 168 M CA -0.394 54.888 55.300 -0.031 0.000 0.961 168 M CB 1.914 34.246 32.600 -0.446 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.586 124.156 120.400 0.283 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.220 176.300 0.186 0.000 1.101 169 D CA -0.132 53.974 54.000 0.177 0.000 0.906 169 D CB 0.610 41.514 40.800 0.173 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.418 122.064 120.570 0.127 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.217 176.117 0.062 0.000 1.125 170 I CA 0.934 62.290 61.300 0.094 0.000 1.392 170 I CB -0.080 37.940 38.000 0.034 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.800 114.554 0.041 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.381 174.700 -0.037 0.000 1.055 171 T CA 1.102 63.205 62.100 0.006 0.000 1.162 171 T CB -0.102 68.768 68.868 0.004 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.906 120.285 121.223 -0.055 0.000 2.509 172 L HA 0.315 4.655 4.340 0.000 0.000 0.222 172 L C -0.430 176.061 176.870 -0.631 0.000 1.123 172 L CA 0.819 55.472 54.840 -0.311 0.000 0.856 172 L CB -0.987 40.907 42.059 -0.274 0.000 0.985 172 L HN 0.346 nan 8.230 nan 0.000 0.456 173 Y N -0.844 119.374 120.300 -0.137 0.000 2.399 173 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 173 Y C -0.347 175.319 175.900 -0.391 0.000 1.111 173 Y CA -1.700 56.192 58.100 -0.346 0.000 1.047 173 Y CB 0.975 39.148 38.460 -0.480 0.000 1.259 173 Y HN 0.038 nan 8.280 nan 0.000 0.434 174 Y N 0.900 121.121 120.300 -0.131 0.000 2.336 174 Y HA 0.666 5.216 4.550 0.000 0.000 0.335 174 Y C -0.965 174.896 175.900 -0.065 0.000 1.046 174 Y CA -1.435 56.640 58.100 -0.042 0.000 1.198 174 Y CB 0.220 38.700 38.460 0.034 0.000 1.182 174 Y HN 0.502 nan 8.280 nan 0.000 0.502 175 Y N 1.481 121.849 120.300 0.112 0.000 2.518 175 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 175 Y C 0.010 176.016 175.900 0.177 0.000 1.276 175 Y CA -0.988 57.159 58.100 0.078 0.000 1.418 175 Y CB 1.104 39.588 38.460 0.041 0.000 1.527 175 Y HN 0.485 nan 8.280 nan 0.000 0.549 176 Q N 1.117 121.192 119.800 0.458 0.000 2.363 176 Q HA 0.273 4.613 4.340 0.000 0.000 0.265 176 Q C -1.379 174.778 176.000 0.262 0.000 1.032 176 Q CA -0.537 55.428 55.803 0.271 0.000 0.746 176 Q CB 1.581 30.416 28.738 0.162 0.000 1.237 176 Q HN 0.447 nan 8.270 nan 0.000 0.475 177 Q N 1.435 121.308 119.800 0.122 0.000 2.349 177 Q HA 0.185 4.525 4.340 0.000 0.000 0.254 177 Q C 0.186 176.161 176.000 -0.041 0.000 0.980 177 Q CA 0.101 55.873 55.803 -0.052 0.000 0.924 177 Q CB 1.242 29.771 28.738 -0.348 0.000 1.209 177 Q HN 0.649 nan 8.270 nan 0.000 0.445 178 T N 0.909 115.455 114.554 -0.014 0.000 2.925 178 T HA 0.005 4.355 4.350 0.000 0.000 0.245 178 T C 0.282 174.968 174.700 -0.023 0.000 1.025 178 T CA 0.561 62.656 62.100 -0.009 0.000 1.149 178 T CB 0.245 69.119 68.868 0.011 0.000 0.866 178 T HN 0.645 nan 8.240 nan 0.000 0.437 179 D N 0.538 120.921 120.400 -0.028 0.000 2.714 179 D HA 0.145 4.785 4.640 0.000 0.000 0.278 179 D C 0.466 176.741 176.300 -0.040 0.000 1.102 179 D CA -0.579 53.402 54.000 -0.031 0.000 1.108 179 D CB 1.145 41.930 40.800 -0.025 0.000 1.444 179 D HN 0.277 nan 8.370 nan 0.000 0.568 180 E N -0.610 119.568 120.200 -0.038 0.000 2.510 180 E HA -0.047 4.303 4.350 0.000 0.000 0.202 180 E C 0.618 177.195 176.600 -0.038 0.000 1.072 180 E CA 0.660 57.036 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.520 29.700 -0.034 0.000 0.818 180 E HN 0.434 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.499 122.820 -0.038 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.898 177.584 0.004 0.000 1.221 181 A CA -0.461 51.551 52.037 -0.043 0.000 0.946 181 A CB 0.265 19.221 19.000 -0.073 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.266 118.700 0.002 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.986 174.511 175.510 -0.022 0.000 0.982 182 N CA 0.088 53.154 53.050 0.026 0.000 0.941 182 N CB 0.497 38.986 38.487 0.004 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.393 120.400 0.077 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.833 175.820 176.600 0.089 0.000 0.973 183 K CA -0.512 55.770 56.287 -0.008 0.000 0.828 183 K CB 1.586 34.168 32.500 0.136 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.102 121.300 -0.036 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.424 176.519 -0.137 0.000 1.019 184 W CA -0.958 56.333 57.345 -0.091 0.000 1.403 184 W CB -0.313 29.106 29.460 -0.069 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.922 120.570 -0.009 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.472 176.117 -0.121 0.000 1.033 185 I CA -0.094 61.110 61.300 -0.160 0.000 1.253 185 I CB 0.434 38.188 38.000 -0.411 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.491 115.700 -0.082 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.092 174.600 -0.085 0.000 1.083 186 S CA -0.868 57.287 58.200 -0.075 0.000 1.025 186 S CB 2.400 65.579 63.200 -0.036 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.680 120.230 119.600 -0.084 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.562 176.300 -0.064 0.000 1.185 187 M CA -0.317 54.934 55.300 -0.081 0.000 0.912 187 M CB 1.492 34.024 32.600 -0.112 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.909 108.800 -0.050 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.505 174.900 -0.023 0.000 1.271 188 G CA 0.028 45.105 45.100 -0.037 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.054 115.700 -0.016 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.300 175.896 174.600 -0.007 0.000 1.037 189 S CA 2.003 60.199 58.200 -0.008 0.000 1.060 189 S CB -0.319 62.877 63.200 -0.006 0.000 0.974 189 S HN 1.419 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.165 115.700 -0.009 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.549 174.600 -0.010 0.000 1.161 190 S CA -0.667 57.529 58.200 -0.007 0.000 1.113 190 S CB 0.853 64.050 63.200 -0.005 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.069 123.663 118.600 -0.010 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.279 174.370 174.090 0.001 0.000 1.183 191 c CA 0.017 56.341 56.329 -0.009 0.000 1.692 191 c CB -0.976 41.526 42.510 -0.014 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.016 121.571 114.554 0.002 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.343 174.700 0.020 0.000 1.040 192 T CA -0.059 62.047 62.100 0.010 0.000 0.977 192 T CB 0.327 69.197 68.868 0.003 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.046 120.570 0.043 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.196 176.376 176.117 0.104 0.000 0.994 193 I CA -0.792 60.551 61.300 0.072 0.000 1.191 193 I CB 1.271 39.330 38.000 0.100 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.871 120.400 0.128 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.720 176.600 0.334 0.000 0.944 194 K CA -0.765 55.643 56.287 0.202 0.000 0.823 194 K CB 3.027 35.632 32.500 0.175 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.407 119.914 0.281 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.895 176.094 -0.157 0.000 1.084 195 V CA -0.811 61.597 62.300 0.181 0.000 0.963 195 V CB 1.992 33.901 31.823 0.143 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.549 124.932 118.600 -0.362 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.117 174.090 -0.357 0.000 1.058 196 c CA -1.867 54.077 56.329 -0.642 0.000 1.368 196 c CB 1.122 42.779 42.510 -1.423 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.315 177.300 -0.041 0.000 1.205 197 P CA 0.532 63.528 63.100 -0.174 0.000 0.765 197 P CB 0.719 32.287 31.700 -0.220 0.000 0.828 198 L N 3.527 124.804 121.223 0.090 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.230 176.870 0.031 0.000 1.024 198 L CA -0.947 53.887 54.840 -0.010 0.000 0.810 198 L CB 1.119 43.125 42.059 -0.089 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.110 118.586 118.700 -0.007 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.572 176.096 175.510 0.023 0.000 1.263 199 N CA -0.166 52.891 53.050 0.012 0.000 0.959 199 N CB 0.661 39.146 38.487 -0.004 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.579 111.993 114.554 0.031 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.543 175.264 174.700 0.034 0.000 1.158 200 T CA 0.534 62.660 62.100 0.043 0.000 1.000 200 T CB -0.274 68.616 68.868 0.037 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.636 119.800 0.013 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.437 176.000 -0.024 0.000 0.803 201 Q CA 0.278 56.083 55.803 0.002 0.000 0.967 201 Q CB 0.754 29.487 28.738 -0.009 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.488 115.002 114.554 -0.068 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.215 174.700 -0.197 0.000 1.495 202 T CA 0.235 62.204 62.100 -0.219 0.000 2.723 202 T CB -1.301 67.467 68.868 -0.166 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.268 121.223 -0.125 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.044 176.870 -0.110 0.000 1.022 203 L CA -0.071 54.708 54.840 -0.101 0.000 0.812 203 L CB 0.865 42.888 42.059 -0.061 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.434 108.800 -0.112 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.567 174.273 174.900 -0.100 0.000 1.216 204 G CA -0.155 44.864 45.100 -0.135 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.304 120.570 -0.112 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.823 176.885 176.117 -0.092 0.000 1.074 205 I CA 0.445 61.698 61.300 -0.079 0.000 1.124 205 I CB 0.456 38.423 38.000 -0.056 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.541 108.800 -0.076 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.754 174.900 -0.086 0.000 0.984 206 G CA -0.039 45.019 45.100 -0.069 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.749 118.600 -0.108 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.472 173.562 174.090 -0.093 0.000 1.340 207 c CA -1.692 54.563 56.329 -0.123 0.000 1.265 207 c CB 1.192 43.522 42.510 -0.298 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.275 123.487 121.223 -0.018 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.672 178.596 176.870 0.091 0.000 1.024 208 L CA 0.032 54.883 54.840 0.019 0.000 0.826 208 L CB 1.825 43.911 42.059 0.044 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.820 114.554 0.024 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.099 174.700 0.170 0.000 1.170 209 T CA 1.586 63.742 62.100 0.094 0.000 1.072 209 T CB -0.406 68.447 68.868 -0.025 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.524 115.155 114.554 0.129 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.359 175.099 174.700 0.068 0.000 1.040 210 T CA 0.245 62.391 62.100 0.077 0.000 1.133 210 T CB 0.063 68.954 68.868 0.037 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.900 122.366 120.400 0.110 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.404 176.300 0.085 0.000 1.088 211 D CA -0.252 53.781 54.000 0.055 0.000 0.854 211 D CB 1.462 42.289 40.800 0.046 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.073 114.554 -0.197 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.493 176.131 174.700 -0.103 0.000 1.164 212 T CA 0.634 62.397 62.100 -0.561 0.000 1.075 212 T CB -0.008 68.408 68.868 -0.755 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.553 122.820 0.012 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.030 177.584 0.107 0.000 1.161 213 A CA 0.987 53.049 52.037 0.041 0.000 0.782 213 A CB -0.634 18.377 19.000 0.019 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.615 114.554 0.205 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.138 174.700 0.216 0.000 1.035 214 T CA -0.460 61.745 62.100 0.174 0.000 0.941 214 T CB -0.416 68.527 68.868 0.125 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.950 122.893 119.950 -0.011 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.650 175.800 -0.010 0.000 1.256 215 F CA -0.983 57.010 58.000 -0.011 0.000 1.275 215 F CB 0.385 39.383 39.000 -0.003 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.720 120.992 120.200 0.121 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.885 175.774 176.600 0.098 0.000 0.900 216 E CA -0.563 55.875 56.400 0.063 0.000 0.755 216 E CB 1.238 30.932 29.700 -0.011 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.177 120.200 0.084 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.167 176.600 0.062 0.000 1.035 217 E CA -0.190 56.256 56.400 0.077 0.000 0.873 217 E CB 0.664 30.398 29.700 0.057 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.348 121.306 119.914 0.073 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.018 176.094 0.057 0.000 1.442 218 V CA 0.209 62.547 62.300 0.064 0.000 1.097 218 V CB 0.249 32.123 31.823 0.084 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.553 122.820 0.051 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.226 177.584 0.029 0.000 1.044 219 A CA -0.015 52.045 52.037 0.038 0.000 0.911 219 A CB 0.795 19.821 19.000 0.043 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.858 114.554 0.020 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.246 174.700 0.009 0.000 1.239 220 T CA 0.738 62.846 62.100 0.015 0.000 1.071 220 T CB 0.640 69.516 68.868 0.014 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.418 122.820 0.006 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.967 177.584 0.001 0.000 1.467 221 A CA 0.342 52.381 52.037 0.002 0.000 0.731 221 A CB -1.355 17.646 19.000 0.002 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.898 120.200 -0.001 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.440 176.600 -0.011 0.000 1.051 222 E CA -0.675 55.722 56.400 -0.004 0.000 0.902 222 E CB 0.703 30.399 29.700 -0.006 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.201 120.191 120.400 -0.014 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.076 176.499 176.600 -0.043 0.000 1.038 223 K CA 0.078 56.352 56.287 -0.021 0.000 1.023 223 K CB 0.454 32.950 32.500 -0.006 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.413 121.223 -0.048 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.835 176.870 -0.061 0.000 0.935 224 L CA -0.589 54.206 54.840 -0.076 0.000 0.891 224 L CB 2.268 44.270 42.059 -0.095 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.183 119.914 -0.068 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.491 175.571 176.094 -0.053 0.000 1.071 225 V CA -0.331 61.944 62.300 -0.042 0.000 0.894 225 V CB 2.091 33.910 31.823 -0.007 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.296 124.836 120.570 -0.049 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.425 176.117 0.000 0.000 1.058 226 I CA -0.089 61.178 61.300 -0.055 0.000 1.202 226 I CB 1.497 39.453 38.000 -0.074 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.473 118.055 114.554 0.047 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.333 174.700 -0.080 0.000 0.995 227 T CA -0.515 61.618 62.100 0.056 0.000 1.092 227 T CB 1.589 70.588 68.868 0.217 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.012 122.348 120.400 -0.107 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.955 175.237 176.300 -0.179 0.000 1.168 228 D CA -0.450 53.435 54.000 -0.191 0.000 0.870 228 D CB 1.913 42.655 40.800 -0.096 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.633 121.376 119.914 -0.284 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.564 176.094 -0.072 0.000 1.104 229 V CA -1.112 61.127 62.300 -0.102 0.000 1.006 229 V CB 1.772 33.621 31.823 0.043 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.280 119.914 0.042 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.598 176.094 -0.027 0.000 1.004 230 V CA 0.403 62.714 62.300 0.017 0.000 1.150 230 V CB -0.645 31.213 31.823 0.059 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.004 120.400 -0.056 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.161 177.437 176.300 -0.039 0.000 1.137 231 D CA 1.622 55.581 54.000 -0.068 0.000 0.868 231 D CB 1.012 41.780 40.800 -0.054 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.867 108.800 -0.043 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.698 174.900 0.000 0.000 1.062 232 G CA 0.001 45.093 45.100 -0.013 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.179 119.914 -0.038 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.918 176.094 -0.084 0.000 1.084 233 V CA -1.601 60.704 62.300 0.009 0.000 0.905 233 V CB 1.925 33.829 31.823 0.136 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.126 118.700 0.124 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.058 175.510 0.439 0.000 1.168 234 N CA -0.087 53.116 53.050 0.255 0.000 0.979 234 N CB 0.783 39.553 38.487 0.471 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.176 119.070 0.378 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 175.039 175.328 0.273 0.000 1.074 235 H CA -0.812 55.404 56.048 0.280 0.000 1.226 235 H CB 2.460 32.454 29.762 0.387 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.677 120.400 0.241 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.967 175.834 176.600 0.334 0.000 1.053 236 K CA -0.576 55.866 56.287 0.258 0.000 0.940 236 K CB 0.772 33.391 32.500 0.197 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.423 124.815 121.223 0.281 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.979 176.002 176.870 0.186 0.000 1.036 237 L CA 0.032 55.007 54.840 0.224 0.000 0.807 237 L CB 1.650 43.731 42.059 0.038 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.148 123.638 120.400 0.150 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.100 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.768 54.000 -0.001 0.000 0.914 238 D CB 0.840 41.516 40.800 -0.206 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.382 119.914 -0.009 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.294 176.094 -0.027 0.000 1.074 239 V CA -0.710 61.583 62.300 -0.013 0.000 1.033 239 V CB 1.716 33.525 31.823 -0.022 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.089 114.554 -0.023 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.954 174.700 -0.025 0.000 1.481 240 T CA 0.166 62.250 62.100 -0.027 0.000 1.224 240 T CB -0.578 68.277 68.868 -0.022 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.010 114.554 -0.026 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.824 174.700 -0.022 0.000 1.104 241 T CA 1.166 63.251 62.100 -0.025 0.000 1.118 241 T CB -0.635 68.219 68.868 -0.023 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.820 122.820 -0.021 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.277 177.584 -0.017 0.000 1.190 242 A CA 2.351 54.377 52.037 -0.018 0.000 0.617 242 A CB -1.235 17.754 19.000 -0.018 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.347 114.554 -0.018 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.005 174.700 -0.021 0.000 1.058 243 T CA 0.271 62.361 62.100 -0.017 0.000 0.988 243 T CB -0.620 68.240 68.868 -0.013 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.481 118.600 -0.025 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.990 174.090 -0.037 0.000 1.214 244 c CA -0.489 55.822 56.329 -0.031 0.000 1.721 244 c CB 1.899 44.392 42.510 -0.028 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.798 114.554 -0.048 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.036 173.620 174.700 -0.072 0.000 0.993 245 T CA -0.071 61.995 62.100 -0.056 0.000 0.975 245 T CB 0.901 69.735 68.868 -0.057 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.427 120.570 -0.087 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.378 176.117 -0.156 0.000 1.001 246 I CA -0.932 60.298 61.300 -0.117 0.000 1.119 246 I CB 0.826 38.747 38.000 -0.131 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.341 120.500 -0.147 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.075 176.300 -0.126 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.150 0.000 0.912 247 R CB 1.345 31.582 30.300 -0.106 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.884 118.700 -0.148 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.535 175.510 0.066 0.000 1.088 248 N CA -0.478 52.559 53.050 -0.021 0.000 0.940 248 N CB 0.604 39.001 38.487 -0.150 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.769 118.600 0.140 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.341 174.090 0.293 0.000 1.229 249 c CA -1.062 55.398 56.329 0.219 0.000 1.867 249 c CB 1.044 43.705 42.510 0.252 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.183 122.724 120.400 0.234 0.000 2.235 250 K HA 0.367 4.687 4.320 0.000 0.000 0.266 250 K C -0.159 176.456 176.600 0.025 0.000 0.980 250 K CA -0.365 55.995 56.287 0.121 0.000 0.849 250 K CB 2.183 34.714 32.500 0.052 0.000 1.098 250 K HN 0.746 nan 8.250 nan 0.000 0.445 251 K N 2.360 122.647 120.400 -0.188 0.000 2.627 251 K HA 0.485 4.805 4.320 0.000 0.000 0.269 251 K C -0.080 176.273 176.600 -0.411 0.000 1.029 251 K CA -0.354 55.555 56.287 -0.631 0.000 1.026 251 K CB 0.479 32.456 32.500 -0.872 0.000 1.350 251 K HN 0.423 nan 8.250 nan 0.000 0.506 252 L N -2.337 118.609 121.223 -0.462 0.000 2.208 252 L HA 0.182 4.522 4.340 0.000 0.000 0.321 252 L C -0.743 175.983 176.870 -0.239 0.000 0.585 252 L CA 0.627 55.304 54.840 -0.271 0.000 1.191 252 L CB -0.649 41.292 42.059 -0.196 0.000 1.714 252 L HN 0.810 nan 8.230 nan 0.000 0.332 253 G N 1.672 110.371 108.800 -0.169 0.000 2.614 253 G HA2 0.378 4.338 3.960 0.000 0.000 0.229 253 G HA3 0.378 4.338 3.960 0.000 0.000 0.229 253 G C -2.603 172.203 174.900 -0.156 0.000 1.232 253 G CA 0.388 45.411 45.100 -0.128 0.000 0.857 253 G HN 0.573 nan 8.290 nan 0.000 0.560 254 P HA 0.407 nan 4.420 nan 0.000 0.317 254 P C -0.727 176.539 177.300 -0.057 0.000 1.301 254 P CA -0.944 62.101 63.100 -0.092 0.000 0.799 254 P CB 1.531 33.191 31.700 -0.066 0.000 1.344 255 R N 0.980 121.463 120.500 -0.029 0.000 2.295 255 R HA 0.201 4.541 4.340 0.000 0.000 0.324 255 R C 0.127 176.429 176.300 0.004 0.000 0.968 255 R CA -0.353 55.742 56.100 -0.010 0.000 0.837 255 R CB 0.875 31.180 30.300 0.009 0.000 1.133 255 R HN 0.407 nan 8.270 nan 0.000 0.450 256 E N 2.582 122.778 120.200 -0.006 0.000 2.303 256 E HA 0.092 4.442 4.350 0.000 0.000 0.211 256 E C 0.028 176.630 176.600 0.003 0.000 1.223 256 E CA 0.013 56.416 56.400 0.005 0.000 1.344 256 E CB 0.121 29.815 29.700 -0.010 0.000 1.299 256 E HN 0.457 nan 8.360 nan 0.000 0.441 257 N N -0.613 118.103 118.700 0.026 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.552 176.134 175.510 0.121 0.000 1.621 257 N CA -0.428 52.652 53.050 0.050 0.000 1.214 257 N CB -0.158 38.328 38.487 -0.001 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.426 121.404 119.914 0.108 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.226 175.944 176.094 0.126 0.000 1.630 258 V CA 1.082 63.457 62.300 0.125 0.000 1.549 258 V CB 0.127 32.006 31.823 0.093 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.448 128.351 122.820 0.137 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.873 177.584 0.122 0.000 1.236 259 A CA -0.203 51.908 52.037 0.123 0.000 0.871 259 A CB 0.550 19.630 19.000 0.133 0.000 1.424 259 A HN 1.181 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.779 119.914 0.108 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.524 176.094 0.104 0.000 1.003 260 V CA 1.089 63.454 62.300 0.108 0.000 1.120 260 V CB -0.318 31.563 31.823 0.096 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 6.080 126.720 120.570 0.117 0.000 2.321 261 I HA 0.302 4.472 4.170 0.000 0.000 0.291 261 I C 0.283 176.468 176.117 0.113 0.000 0.998 261 I CA -0.361 61.002 61.300 0.104 0.000 1.227 261 I CB 1.120 39.183 38.000 0.105 0.000 1.368 261 I HN 0.583 nan 8.210 nan 0.000 0.466 262 Q N 6.431 126.289 119.800 0.097 0.000 2.296 262 Q HA 0.433 4.773 4.340 0.000 0.000 0.257 262 Q C -0.772 175.285 176.000 0.096 0.000 0.942 262 Q CA -0.618 55.250 55.803 0.108 0.000 0.939 262 Q CB 2.301 31.102 28.738 0.105 0.000 1.198 262 Q HN 0.420 nan 8.270 nan 0.000 0.429 263 V N 0.842 120.822 119.914 0.111 0.000 2.435 263 V HA 0.741 4.861 4.120 0.000 0.000 0.290 263 V C 0.769 176.921 176.094 0.097 0.000 1.030 263 V CA -0.064 62.283 62.300 0.079 0.000 0.881 263 V CB 0.663 32.500 31.823 0.023 0.000 0.983 263 V HN 1.055 nan 8.190 nan 0.000 0.445 264 G N 2.788 111.621 108.800 0.054 0.000 2.796 264 G HA2 0.352 4.312 3.960 0.000 0.000 0.226 264 G HA3 0.352 4.312 3.960 0.000 0.000 0.226 264 G C 0.555 175.403 174.900 -0.087 0.000 1.381 264 G CA -0.118 44.969 45.100 -0.021 0.000 0.867 264 G HN 2.474 nan 8.290 nan 0.000 0.552 265 G N -1.389 107.228 108.800 -0.304 0.000 2.596 265 G HA2 0.355 4.315 3.960 0.000 0.000 0.258 265 G HA3 0.355 4.315 3.960 0.000 0.000 0.258 265 G C 0.781 175.520 174.900 -0.268 0.000 1.207 265 G CA 1.780 46.551 45.100 -0.548 0.000 0.954 265 G HN 3.140 nan 8.290 nan 0.000 0.551 266 S N 0.888 116.460 115.700 -0.212 0.000 2.428 266 S HA 0.508 4.978 4.470 0.000 0.000 0.269 266 S C -0.984 173.571 174.600 -0.075 0.000 1.026 266 S CA 0.622 58.760 58.200 -0.103 0.000 1.019 266 S CB 1.007 64.152 63.200 -0.091 0.000 1.191 266 S HN 1.693 nan 8.310 nan 0.000 0.429 267 D N 2.341 122.731 120.400 -0.016 0.000 2.624 267 D HA 0.849 5.489 4.640 0.000 0.000 0.257 267 D C -0.187 176.147 176.300 0.056 0.000 1.167 267 D CA -0.953 53.069 54.000 0.038 0.000 1.086 267 D CB 1.073 41.932 40.800 0.099 0.000 1.210 267 D HN 0.788 nan 8.370 nan 0.000 0.631 268 V N -1.486 118.486 119.914 0.097 0.000 3.155 268 V HA 0.301 4.421 4.120 0.000 0.000 0.272 268 V C -0.934 175.214 176.094 0.089 0.000 1.639 268 V CA -0.739 61.608 62.300 0.079 0.000 1.006 268 V CB 2.041 33.905 31.823 0.068 0.000 1.244 268 V HN 0.647 nan 8.190 nan 0.000 0.458 269 L N 1.779 123.039 121.223 0.063 0.000 4.639 269 L HA 0.374 4.714 4.340 0.000 0.000 0.462 269 L C 0.204 177.099 176.870 0.041 0.000 1.019 269 L CA 0.471 55.343 54.840 0.053 0.000 1.733 269 L CB 0.286 42.378 42.059 0.056 0.000 1.673 269 L HN 0.927 nan 8.230 nan 0.000 0.613 270 D N 1.847 122.270 120.400 0.037 0.000 8.243 270 D HA -0.242 4.398 4.640 0.000 0.000 0.131 270 D C 0.862 177.181 176.300 0.032 0.000 1.185 270 D CA 1.007 55.025 54.000 0.030 0.000 0.889 270 D CB 0.032 40.847 40.800 0.025 0.000 1.714 270 D HN 0.538 nan 8.370 nan 0.000 0.978 271 I N 2.438 123.028 120.570 0.034 0.000 3.812 271 I HA -0.050 4.120 4.170 0.000 0.000 0.320 271 I C 0.995 177.138 176.117 0.043 0.000 1.276 271 I CA 0.059 61.385 61.300 0.044 0.000 1.164 271 I CB -0.150 37.881 38.000 0.051 0.000 1.009 271 I HN 0.293 nan 8.210 nan 0.000 0.431 272 T N -1.514 113.057 114.554 0.029 0.000 2.909 272 T HA 0.522 4.872 4.350 0.000 0.000 0.286 272 T C 1.059 175.772 174.700 0.023 0.000 1.002 272 T CA -0.446 61.667 62.100 0.022 0.000 1.074 272 T CB 2.602 71.476 68.868 0.010 0.000 0.984 272 T HN 0.123 nan 8.240 nan 0.000 0.495 273 A N 1.470 124.303 122.820 0.021 0.000 2.072 273 A HA 0.127 4.447 4.320 0.000 0.000 0.216 273 A C 1.234 178.820 177.584 0.003 0.000 1.156 273 A CA 0.576 52.621 52.037 0.014 0.000 0.701 273 A CB -0.559 18.449 19.000 0.012 0.000 0.816 273 A HN 0.967 nan 8.150 nan 0.000 0.458 274 D N -0.814 119.587 120.400 0.001 0.000 2.469 274 D HA 0.275 4.915 4.640 0.000 0.000 0.278 274 D C -2.173 174.128 176.300 0.000 0.000 1.231 274 D CA -0.857 53.141 54.000 -0.003 0.000 1.075 274 D CB 0.325 41.120 40.800 -0.008 0.000 1.121 274 D HN 0.106 nan 8.370 nan 0.000 0.571 275 P HA 0.144 nan 4.420 nan 0.000 0.308 275 P C 0.827 178.128 177.300 0.001 0.000 1.311 275 P CA 0.543 63.644 63.100 0.001 0.000 1.044 275 P CB 0.738 32.438 31.700 0.001 0.000 1.561 276 T N -3.683 110.870 114.554 -0.002 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.695 174.700 -0.002 0.000 1.051 276 T CA 0.988 63.087 62.100 -0.002 0.000 1.141 276 T CB -0.879 67.987 68.868 -0.005 0.000 0.881 276 T HN -0.098 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.391 114.554 -0.002 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.796 174.700 0.002 0.000 1.014 277 T CA -0.470 61.629 62.100 -0.002 0.000 1.051 277 T CB 1.389 70.254 68.868 -0.006 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.200 127.022 122.820 0.002 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.795 174.792 177.584 0.005 0.000 1.166 278 A CA -1.264 50.777 52.037 0.006 0.000 0.740 278 A CB 0.761 19.766 19.000 0.008 0.000 1.181 278 A HN 0.567 nan 8.150 nan 0.000 0.446 279 P HA 0.535 nan 4.420 nan 0.000 0.303 279 P C -1.399 175.907 177.300 0.011 0.000 1.350 279 P CA -0.372 62.731 63.100 0.004 0.000 0.880 279 P CB 1.701 33.399 31.700 -0.003 0.000 1.018 280 Q N 1.904 121.710 119.800 0.010 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.141 176.148 176.000 0.012 0.000 1.021 280 Q CA -0.089 55.722 55.803 0.013 0.000 0.805 280 Q CB 1.848 30.593 28.738 0.012 0.000 1.226 280 Q HN 0.579 nan 8.270 nan 0.000 0.476 281 T N -1.728 112.836 114.554 0.017 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.946 175.659 174.700 0.023 0.000 1.019 281 T CA -0.723 61.387 62.100 0.017 0.000 1.013 281 T CB 1.476 70.354 68.868 0.017 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.205 120.419 120.200 0.025 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.562 178.188 176.600 0.043 0.000 0.983 282 E CA 0.441 56.859 56.400 0.030 0.000 0.818 282 E CB 0.039 29.757 29.700 0.030 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.203 120.500 0.048 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.862 176.300 0.063 0.000 1.202 283 R CA 0.207 56.345 56.100 0.063 0.000 1.205 283 R CB -0.578 29.760 30.300 0.063 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.970 119.600 0.054 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.451 174.878 176.300 0.049 0.000 0.855 284 M CA -0.633 54.699 55.300 0.054 0.000 0.800 284 M CB 1.051 33.679 32.600 0.046 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.556 122.189 119.600 0.055 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.867 175.460 176.300 0.046 0.000 1.189 285 M CA -0.051 55.275 55.300 0.043 0.000 0.982 285 M CB 1.428 34.054 32.600 0.043 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.760 123.279 120.500 0.031 0.000 2.604 286 R HA 0.673 5.013 4.340 0.000 0.000 0.281 286 R C -2.075 174.237 176.300 0.020 0.000 1.020 286 R CA -0.473 55.648 56.100 0.034 0.000 0.899 286 R CB 1.244 31.563 30.300 0.031 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.788 123.374 120.570 0.027 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.283 175.847 176.117 0.021 0.000 1.028 287 I CA -1.012 60.298 61.300 0.016 0.000 1.082 287 I CB 2.177 40.185 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.025 124.733 118.700 0.013 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.492 175.038 175.510 0.032 0.000 1.103 288 N CA -0.519 52.548 53.050 0.029 0.000 0.954 288 N CB 0.939 39.433 38.487 0.013 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.312 121.300 -0.133 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.475 175.961 176.519 -0.138 0.000 1.334 289 W CA 0.159 57.390 57.345 -0.190 0.000 1.246 289 W CB 0.952 30.275 29.460 -0.228 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.394 123.239 120.400 -0.926 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.678 176.600 -1.179 0.000 1.638 290 K CA 0.252 56.125 56.287 -0.690 0.000 0.935 290 K CB 0.200 32.491 32.500 -0.349 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.284 119.528 120.400 -0.980 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.744 176.930 176.600 -0.691 0.000 0.969 291 K CA -0.473 55.331 56.287 -0.805 0.000 0.842 291 K CB 1.044 33.393 32.500 -0.252 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.144 120.883 121.300 -0.455 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.619 178.140 176.519 0.002 0.000 1.212 292 W CA 0.383 57.603 57.345 -0.208 0.000 1.271 292 W CB -0.032 29.356 29.460 -0.121 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.786 121.300 0.232 0.000 2.338 293 W HA -0.295 4.365 4.660 0.000 0.000 0.304 293 W C 2.669 179.443 176.519 0.426 0.000 1.212 293 W CA 1.859 59.388 57.345 0.306 0.000 1.264 293 W CB -0.693 28.899 29.460 0.220 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.295 119.800 0.384 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.010 176.000 0.207 0.000 0.978 294 Q CA 2.495 58.431 55.803 0.221 0.000 0.844 294 Q CB -0.713 28.012 28.738 -0.022 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.234 119.914 0.078 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.156 176.094 0.066 0.000 1.056 295 V CA 2.190 64.489 62.300 -0.001 0.000 1.022 295 V CB -0.798 30.945 31.823 -0.134 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.275 118.771 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.138 175.800 0.042 0.000 1.097 296 F CA 1.889 59.935 58.000 0.077 0.000 1.264 296 F CB -0.748 38.206 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.239 120.705 120.300 0.276 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.670 178.617 175.900 0.078 0.000 1.154 297 Y CA 2.067 60.262 58.100 0.159 0.000 1.149 297 Y CB -1.247 37.308 38.460 0.159 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.692 114.018 114.554 0.260 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.965 174.700 0.234 0.000 1.037 298 T CA 1.553 63.794 62.100 0.235 0.000 1.146 298 T CB -0.753 68.257 68.868 0.238 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.159 119.914 0.170 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.791 176.094 0.152 0.000 1.055 299 V CA 1.424 63.824 62.300 0.167 0.000 1.038 299 V CB -0.664 31.233 31.823 0.124 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.832 119.914 -0.000 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.465 176.094 -0.041 0.000 1.039 300 V CA 2.170 64.349 62.300 -0.200 0.000 1.016 300 V CB -0.630 30.858 31.823 -0.558 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.994 119.363 120.400 -0.071 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.830 176.300 -0.387 0.000 0.972 301 D CA 1.303 55.170 54.000 -0.221 0.000 0.887 301 D CB -0.011 40.594 40.800 -0.324 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.143 120.300 0.119 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.620 177.609 175.900 0.148 0.000 1.103 302 Y CA -0.552 57.624 58.100 0.126 0.000 1.126 302 Y CB 0.699 39.217 38.460 0.097 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.299 119.793 119.914 0.296 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.079 176.094 0.271 0.000 1.053 303 V CA 2.184 64.643 62.300 0.265 0.000 1.027 303 V CB -0.314 31.689 31.823 0.299 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.055 118.855 118.700 0.351 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.570 175.510 0.183 0.000 1.018 304 N CA 1.164 54.385 53.050 0.285 0.000 0.858 304 N CB -0.349 38.324 38.487 0.309 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.970 120.900 119.800 0.217 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.409 176.000 0.126 0.000 0.978 305 Q CA 0.791 56.693 55.803 0.165 0.000 0.844 305 Q CB -0.316 28.541 28.738 0.198 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.918 120.570 0.149 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.296 176.117 0.120 0.000 1.102 306 I CA 0.604 61.978 61.300 0.124 0.000 1.385 306 I CB -0.241 37.842 38.000 0.138 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.246 120.570 0.104 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.745 176.117 0.102 0.000 1.102 307 I CA 1.550 62.886 61.300 0.061 0.000 1.385 307 I CB -1.161 36.802 38.000 -0.061 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.868 120.714 119.800 0.077 0.000 2.226 308 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.046 176.000 0.082 0.000 0.975 308 Q CA 1.591 57.434 55.803 0.068 0.000 0.866 308 Q CB 0.069 28.836 28.738 0.048 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.313 123.187 122.820 0.090 0.000 2.235 309 A HA 0.013 4.333 4.320 0.000 0.000 0.208 309 A C 1.424 179.068 177.584 0.099 0.000 1.172 309 A CA 0.701 52.786 52.037 0.080 0.000 0.786 309 A CB -0.283 18.759 19.000 0.070 0.000 0.804 309 A HN 0.610 nan 8.150 nan 0.000 0.479 310 M N -4.039 115.650 119.600 0.149 0.000 2.314 310 M HA 0.620 5.100 4.480 0.000 0.000 0.206 310 M C 0.365 176.768 176.300 0.173 0.000 1.539 310 M CA 0.237 55.642 55.300 0.174 0.000 1.845 310 M CB 0.309 33.070 32.600 0.269 0.000 1.080 310 M HN 0.247 nan 8.290 nan 0.000 0.885 311 S N 1.269 117.136 115.700 0.278 0.000 2.818 311 S HA 0.054 4.524 4.470 0.000 0.000 0.848 311 S C -0.942 173.671 174.600 0.022 0.000 0.793 311 S CA 0.520 58.858 58.200 0.230 0.000 1.537 311 S CB -0.817 62.492 63.200 0.182 0.000 1.099 311 S HN 0.948 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.330 120.400 -0.117 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 312 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543