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 2o20_1_C DATA FIRST_RESID 63 DATA SEQUENCE TTTVGVILPT ITSTYFAAIT RGVDDIASMY KYNMILANSD NDVEKEEKVL DATA SEQUENCE ETFLSKQVDG IVYMGSSLDE KIRTSLKNSR TPVVLVGTID GDKEIPSVNI DATA SEQUENCE DYHLAAYQST KKLIDSGNKK IAYIMGSLKD VENTERMVGY QEALLEANIE DATA SEQUENCE FDENLVFEGN YSYEQGKALA ERLLERGATS AVVSHDTVAV GLLSAMMDKG DATA SEQUENCE VKVPEDFEII SGANSPITQY TYPTLTSVNQ PLYDLGAVAM RLLTKLMLKE DATA SEQUENCE DVEQNQLVLD HEIFSRRSTK 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.674 174.700 -0.044 0.000 1.109 63 T CA 0.000 62.102 62.100 0.003 0.000 1.349 63 T CB 0.000 68.870 68.868 0.003 0.000 0.612 64 T N 3.595 118.098 114.554 -0.085 0.000 2.834 64 T HA 0.399 4.749 4.350 0.000 0.000 0.298 64 T C 0.403 174.972 174.700 -0.220 0.000 0.966 64 T CA 0.258 62.192 62.100 -0.277 0.000 1.141 64 T CB 0.443 68.873 68.868 -0.730 0.000 0.905 64 T HN 0.428 nan 8.240 nan 0.000 0.535 65 T N 3.662 118.097 114.554 -0.198 0.000 2.792 65 T HA 0.477 4.827 4.350 0.000 0.000 0.280 65 T C -0.153 174.433 174.700 -0.189 0.000 0.990 65 T CA -0.592 61.421 62.100 -0.146 0.000 0.960 65 T CB 1.144 69.938 68.868 -0.123 0.000 0.939 65 T HN 0.308 nan 8.240 nan 0.000 0.439 66 V N 2.660 122.485 119.914 -0.148 0.000 2.435 66 V HA 0.735 4.855 4.120 0.000 0.000 0.290 66 V C 0.733 176.674 176.094 -0.254 0.000 1.030 66 V CA -0.767 61.442 62.300 -0.151 0.000 0.881 66 V CB 1.691 33.498 31.823 -0.027 0.000 0.983 66 V HN 1.024 nan 8.190 nan 0.000 0.445 67 G N 3.336 111.894 108.800 -0.404 0.000 2.370 67 G HA2 0.591 4.551 3.960 0.000 0.000 0.317 67 G HA3 0.591 4.551 3.960 0.000 0.000 0.317 67 G C -0.585 174.242 174.900 -0.122 0.000 1.162 67 G CA -0.440 44.217 45.100 -0.740 0.000 0.922 67 G HN 0.932 nan 8.290 nan 0.000 0.454 68 V N 1.462 121.407 119.914 0.051 0.000 2.435 68 V HA 0.783 4.904 4.120 0.000 0.000 0.290 68 V C -0.237 175.989 176.094 0.219 0.000 1.030 68 V CA -1.099 61.283 62.300 0.137 0.000 0.881 68 V CB 1.165 33.024 31.823 0.060 0.000 0.983 68 V HN 0.555 nan 8.190 nan 0.000 0.445 69 I N 6.383 127.035 120.570 0.136 0.000 2.433 69 I HA 0.711 4.882 4.170 0.000 0.000 0.292 69 I C -0.333 175.655 176.117 -0.215 0.000 1.001 69 I CA -0.705 60.595 61.300 -0.000 0.000 1.119 69 I CB 1.666 39.670 38.000 0.006 0.000 1.289 69 I HN 0.812 nan 8.210 nan 0.000 0.438 70 L N 3.384 124.464 121.223 -0.239 0.000 2.469 70 L HA 0.656 4.996 4.340 0.000 0.000 0.256 70 L C -2.625 174.035 176.870 -0.351 0.000 1.006 70 L CA -1.763 52.825 54.840 -0.420 0.000 0.832 70 L CB 1.971 43.843 42.059 -0.311 0.000 1.421 70 L HN 0.100 nan 8.230 nan 0.000 0.410 71 P HA -0.081 nan 4.420 nan 0.000 0.215 71 P C 0.205 177.447 177.300 -0.096 0.000 1.157 71 P CA 1.465 64.424 63.100 -0.235 0.000 0.868 71 P CB 0.152 31.736 31.700 -0.193 0.000 0.788 72 T N -2.738 111.797 114.554 -0.030 0.000 3.393 72 T HA 0.238 4.588 4.350 0.000 0.000 0.359 72 T C 0.695 175.447 174.700 0.088 0.000 1.380 72 T CA -0.662 61.456 62.100 0.031 0.000 1.132 72 T CB 0.250 69.146 68.868 0.046 0.000 1.284 72 T HN -0.020 nan 8.240 nan 0.000 0.477 73 I N 2.231 122.840 120.570 0.065 0.000 2.657 73 I HA 0.016 4.187 4.170 0.000 0.000 0.261 73 I C 2.064 178.234 176.117 0.089 0.000 1.212 73 I CA 1.918 63.267 61.300 0.081 0.000 1.453 73 I CB -0.812 37.221 38.000 0.056 0.000 1.092 73 I HN 0.713 nan 8.210 nan 0.000 0.452 74 T N -1.845 112.758 114.554 0.081 0.000 3.072 74 T HA -0.016 4.334 4.350 0.000 0.000 0.266 74 T C 1.160 175.921 174.700 0.102 0.000 1.127 74 T CA 0.525 62.669 62.100 0.074 0.000 1.107 74 T CB -0.475 68.425 68.868 0.053 0.000 0.910 74 T HN 0.360 nan 8.240 nan 0.000 0.513 75 S N 2.366 118.160 115.700 0.157 0.000 2.465 75 S HA 0.220 4.690 4.470 0.000 0.000 0.280 75 S C 1.647 176.349 174.600 0.170 0.000 1.232 75 S CA -0.022 58.299 58.200 0.201 0.000 1.066 75 S CB 0.491 63.921 63.200 0.383 0.000 0.929 75 S HN 0.608 nan 8.310 nan 0.000 0.494 76 T N 3.597 118.227 114.554 0.127 0.000 2.915 76 T HA -0.154 4.197 4.350 0.000 0.000 0.269 76 T C 1.475 176.228 174.700 0.089 0.000 1.071 76 T CA 1.075 63.236 62.100 0.101 0.000 1.132 76 T CB -0.615 68.306 68.868 0.089 0.000 0.878 76 T HN 0.751 nan 8.240 nan 0.000 0.479 77 Y N 1.497 121.762 120.300 -0.060 0.000 2.070 77 Y HA -0.081 4.469 4.550 0.000 0.000 0.280 77 Y C 1.871 177.667 175.900 -0.173 0.000 1.148 77 Y CA 1.486 59.470 58.100 -0.193 0.000 1.125 77 Y CB -0.587 37.623 38.460 -0.417 0.000 0.975 77 Y HN 0.203 nan 8.280 nan 0.000 0.492 78 F N -0.386 119.662 119.950 0.163 0.000 2.206 78 F HA 0.000 4.527 4.527 0.000 0.000 0.298 78 F C 2.544 178.342 175.800 -0.003 0.000 1.090 78 F CA 0.932 58.965 58.000 0.054 0.000 1.323 78 F CB -1.312 37.757 39.000 0.116 0.000 1.028 78 F HN 0.142 nan 8.300 nan 0.000 0.492 79 A N 0.153 123.085 122.820 0.187 0.000 1.933 79 A HA -0.069 4.252 4.320 0.000 0.000 0.218 79 A C 2.446 180.071 177.584 0.069 0.000 1.175 79 A CA 1.786 53.891 52.037 0.113 0.000 0.628 79 A CB -1.244 17.816 19.000 0.100 0.000 0.814 79 A HN 0.288 nan 8.150 nan 0.000 0.444 80 A N -0.073 122.769 122.820 0.036 0.000 1.902 80 A HA -0.064 4.257 4.320 0.000 0.000 0.217 80 A C 2.109 179.694 177.584 0.000 0.000 1.181 80 A CA 1.479 53.534 52.037 0.029 0.000 0.623 80 A CB -0.586 18.413 19.000 -0.001 0.000 0.818 80 A HN 0.501 nan 8.150 nan 0.000 0.443 81 I N -0.511 120.018 120.570 -0.068 0.000 2.179 81 I HA -0.226 3.945 4.170 0.000 0.000 0.242 81 I C 2.540 178.626 176.117 -0.051 0.000 1.088 81 I CA 1.769 63.020 61.300 -0.080 0.000 1.357 81 I CB -0.660 37.297 38.000 -0.071 0.000 1.051 81 I HN 0.231 nan 8.210 nan 0.000 0.409 82 T N 0.030 114.590 114.554 0.010 0.000 2.833 82 T HA -0.219 4.131 4.350 0.000 0.000 0.269 82 T C 1.979 176.677 174.700 -0.004 0.000 1.054 82 T CA 1.323 63.432 62.100 0.014 0.000 1.135 82 T CB -0.273 68.624 68.868 0.049 0.000 0.869 82 T HN 0.190 nan 8.240 nan 0.000 0.466 83 R N 0.886 121.396 120.500 0.016 0.000 2.096 83 R HA -0.017 4.323 4.340 0.000 0.000 0.235 83 R C 2.523 178.803 176.300 -0.033 0.000 1.127 83 R CA 1.611 57.742 56.100 0.051 0.000 0.968 83 R CB -0.849 29.535 30.300 0.140 0.000 0.861 83 R HN 0.414 nan 8.270 nan 0.000 0.440 84 G N -0.832 107.798 108.800 -0.284 0.000 2.394 84 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 84 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 84 G C 1.386 176.074 174.900 -0.353 0.000 1.165 84 G CA 0.737 45.373 45.100 -0.772 0.000 0.784 84 G HN 0.215 nan 8.290 nan 0.000 0.535 85 V N 1.392 121.196 119.914 -0.184 0.000 2.287 85 V HA -0.211 3.909 4.120 0.000 0.000 0.248 85 V C 2.499 178.570 176.094 -0.038 0.000 1.053 85 V CA 2.401 64.657 62.300 -0.074 0.000 1.027 85 V CB -0.459 31.350 31.823 -0.023 0.000 0.646 85 V HN 0.418 nan 8.190 nan 0.000 0.447 86 D N -0.192 120.190 120.400 -0.030 0.000 2.144 86 D HA -0.178 4.462 4.640 0.000 0.000 0.199 86 D C 1.746 178.042 176.300 -0.007 0.000 0.984 86 D CA 1.238 55.238 54.000 0.000 0.000 0.834 86 D CB -0.135 40.675 40.800 0.017 0.000 0.955 86 D HN 0.417 nan 8.370 nan 0.000 0.465 87 D N -0.410 119.983 120.400 -0.012 0.000 2.144 87 D HA -0.092 4.548 4.640 0.000 0.000 0.200 87 D C 2.034 178.299 176.300 -0.058 0.000 0.978 87 D CA 0.462 54.464 54.000 0.004 0.000 0.833 87 D CB -0.018 40.847 40.800 0.108 0.000 0.961 87 D HN 0.278 nan 8.370 nan 0.000 0.470 88 I N 1.034 121.562 120.570 -0.070 0.000 2.233 88 I HA -0.110 4.060 4.170 0.000 0.000 0.243 88 I C 2.446 178.498 176.117 -0.108 0.000 1.093 88 I CA 0.572 61.814 61.300 -0.095 0.000 1.380 88 I CB -1.327 36.660 38.000 -0.023 0.000 1.067 88 I HN -0.122 nan 8.210 nan 0.000 0.413 89 A N 0.739 123.550 122.820 -0.015 0.000 1.883 89 A HA -0.202 4.118 4.320 0.000 0.000 0.217 89 A C 2.546 180.057 177.584 -0.122 0.000 1.186 89 A CA 2.372 54.420 52.037 0.018 0.000 0.624 89 A CB -0.861 18.221 19.000 0.137 0.000 0.822 89 A HN 0.446 nan 8.150 nan 0.000 0.444 90 S N -0.926 114.721 115.700 -0.088 0.000 2.423 90 S HA -0.116 4.354 4.470 0.000 0.000 0.231 90 S C 1.890 176.388 174.600 -0.170 0.000 1.014 90 S CA 1.370 59.516 58.200 -0.090 0.000 0.965 90 S CB -0.357 62.814 63.200 -0.047 0.000 0.785 90 S HN 0.645 nan 8.310 nan 0.000 0.495 91 M N 0.277 119.709 119.600 -0.279 0.000 2.213 91 M HA -0.121 4.359 4.480 0.000 0.000 0.263 91 M C 0.605 176.593 176.300 -0.520 0.000 1.062 91 M CA 1.592 56.641 55.300 -0.420 0.000 1.105 91 M CB -0.071 32.181 32.600 -0.581 0.000 1.385 91 M HN 0.308 nan 8.290 nan 0.000 0.417 92 Y N 0.503 120.585 120.300 -0.363 0.000 2.485 92 Y HA 0.273 4.823 4.550 0.000 0.000 0.260 92 Y C 0.282 175.962 175.900 -0.366 0.000 1.173 92 Y CA -0.272 57.543 58.100 -0.475 0.000 1.252 92 Y CB -0.155 37.730 38.460 -0.959 0.000 1.123 92 Y HN 0.185 nan 8.280 nan 0.000 0.524 93 K N -0.495 119.830 120.400 -0.125 0.000 3.096 93 K HA -0.229 4.091 4.320 0.000 0.000 0.266 93 K C -1.172 175.518 176.600 0.150 0.000 1.043 93 K CA 0.271 56.562 56.287 0.006 0.000 0.758 93 K CB -2.038 30.482 32.500 0.035 0.000 1.260 93 K HN 0.202 nan 8.250 nan 0.000 0.481 94 Y N 0.953 121.293 120.300 0.067 0.000 2.301 94 Y HA 0.200 4.750 4.550 0.000 0.000 0.328 94 Y C 1.378 177.285 175.900 0.012 0.000 1.242 94 Y CA -1.523 56.599 58.100 0.038 0.000 1.323 94 Y CB 0.430 38.916 38.460 0.045 0.000 1.266 94 Y HN 0.041 nan 8.280 nan 0.000 0.527 95 N N 2.176 120.970 118.700 0.156 0.000 2.525 95 N HA 0.231 4.971 4.740 0.000 0.000 0.271 95 N C -0.568 174.966 175.510 0.040 0.000 1.194 95 N CA 0.036 53.125 53.050 0.065 0.000 0.964 95 N CB 0.707 39.204 38.487 0.016 0.000 1.126 95 N HN 0.413 nan 8.380 nan 0.000 0.452 96 M N 2.272 121.881 119.600 0.016 0.000 2.259 96 M HA 0.454 4.935 4.480 0.000 0.000 0.304 96 M C -0.745 175.537 176.300 -0.030 0.000 1.019 96 M CA -0.374 54.923 55.300 -0.005 0.000 0.922 96 M CB 1.288 33.901 32.600 0.022 0.000 1.600 96 M HN 0.307 nan 8.290 nan 0.000 0.433 97 I N 4.294 124.815 120.570 -0.083 0.000 2.382 97 I HA 0.420 4.590 4.170 0.000 0.000 0.286 97 I C -0.699 175.427 176.117 0.015 0.000 1.002 97 I CA -0.612 60.651 61.300 -0.061 0.000 1.135 97 I CB 1.926 39.825 38.000 -0.168 0.000 1.288 97 I HN 0.528 nan 8.210 nan 0.000 0.448 98 L N 6.359 127.625 121.223 0.072 0.000 2.295 98 L HA 0.808 5.149 4.340 0.000 0.000 0.285 98 L C -0.246 176.706 176.870 0.137 0.000 1.035 98 L CA -0.196 54.702 54.840 0.097 0.000 0.806 98 L CB 1.326 43.421 42.059 0.059 0.000 1.214 98 L HN 0.754 nan 8.230 nan 0.000 0.426 99 A N 4.473 127.382 122.820 0.148 0.000 2.375 99 A HA 0.520 4.841 4.320 0.000 0.000 0.295 99 A C -1.294 176.297 177.584 0.011 0.000 1.066 99 A CA -0.804 51.289 52.037 0.094 0.000 0.722 99 A CB 0.871 19.936 19.000 0.107 0.000 1.206 99 A HN 0.683 nan 8.150 nan 0.000 0.435 100 N N 1.875 120.569 118.700 -0.010 0.000 2.419 100 N HA 0.187 4.927 4.740 0.000 0.000 0.264 100 N C 1.058 176.531 175.510 -0.061 0.000 1.031 100 N CA 0.492 53.519 53.050 -0.039 0.000 0.951 100 N CB 1.788 40.264 38.487 -0.019 0.000 1.101 100 N HN 0.747 nan 8.380 nan 0.000 0.488 101 S N 0.358 116.002 115.700 -0.093 0.000 2.486 101 S HA -0.011 4.460 4.470 0.000 0.000 0.220 101 S C 0.286 174.841 174.600 -0.075 0.000 1.011 101 S CA -0.020 58.126 58.200 -0.090 0.000 0.921 101 S CB 0.173 63.307 63.200 -0.109 0.000 0.785 101 S HN 0.559 nan 8.310 nan 0.000 0.517 102 D N 1.800 122.155 120.400 -0.076 0.000 2.911 102 D HA -0.209 4.431 4.640 0.000 0.000 0.227 102 D C -0.228 176.027 176.300 -0.074 0.000 1.164 102 D CA 0.995 54.958 54.000 -0.062 0.000 0.782 102 D CB -2.299 38.475 40.800 -0.043 0.000 1.094 102 D HN 0.718 nan 8.370 nan 0.000 0.425 103 N N 0.194 118.838 118.700 -0.095 0.000 2.708 103 N HA -0.207 4.533 4.740 0.000 0.000 0.249 103 N C -0.656 174.820 175.510 -0.057 0.000 1.097 103 N CA 1.265 54.264 53.050 -0.085 0.000 0.710 103 N CB -0.304 38.118 38.487 -0.108 0.000 1.032 103 N HN 0.412 nan 8.380 nan 0.000 0.551 104 D N 0.357 120.728 120.400 -0.048 0.000 2.412 104 D HA 0.211 4.851 4.640 0.000 0.000 0.224 104 D C 1.092 177.376 176.300 -0.026 0.000 1.093 104 D CA -0.410 53.568 54.000 -0.037 0.000 0.850 104 D CB 1.242 42.019 40.800 -0.039 0.000 1.046 104 D HN -0.083 nan 8.370 nan 0.000 0.507 105 V N 4.399 124.302 119.914 -0.017 0.000 2.490 105 V HA -0.231 3.890 4.120 0.000 0.000 0.250 105 V C 2.099 178.180 176.094 -0.022 0.000 1.061 105 V CA 1.674 63.967 62.300 -0.011 0.000 1.064 105 V CB -0.406 31.411 31.823 -0.009 0.000 0.670 105 V HN 0.597 nan 8.190 nan 0.000 0.461 106 E N 0.187 120.372 120.200 -0.025 0.000 2.072 106 E HA -0.244 4.106 4.350 0.000 0.000 0.191 106 E C 2.225 178.802 176.600 -0.038 0.000 0.985 106 E CA 1.157 57.540 56.400 -0.029 0.000 0.801 106 E CB -0.168 29.517 29.700 -0.025 0.000 0.750 106 E HN 0.517 nan 8.360 nan 0.000 0.452 107 K N 1.157 121.532 120.400 -0.040 0.000 2.097 107 K HA -0.157 4.164 4.320 0.000 0.000 0.205 107 K C 1.914 178.471 176.600 -0.072 0.000 1.050 107 K CA 1.155 57.411 56.287 -0.053 0.000 0.938 107 K CB 0.148 32.618 32.500 -0.050 0.000 0.718 107 K HN 0.065 nan 8.250 nan 0.000 0.442 108 E N 0.381 120.546 120.200 -0.057 0.000 2.110 108 E HA -0.193 4.158 4.350 0.000 0.000 0.193 108 E C 1.845 178.395 176.600 -0.084 0.000 0.988 108 E CA 1.189 57.553 56.400 -0.059 0.000 0.804 108 E CB 0.082 29.791 29.700 0.015 0.000 0.745 108 E HN 0.358 nan 8.360 nan 0.000 0.458 109 E N 0.846 121.008 120.200 -0.064 0.000 2.051 109 E HA -0.211 4.139 4.350 0.000 0.000 0.192 109 E C 2.049 178.600 176.600 -0.081 0.000 0.991 109 E CA 0.917 57.279 56.400 -0.065 0.000 0.799 109 E CB -0.021 29.652 29.700 -0.045 0.000 0.748 109 E HN 0.064 nan 8.360 nan 0.000 0.449 110 K N 0.793 121.145 120.400 -0.080 0.000 2.147 110 K HA -0.133 4.187 4.320 0.000 0.000 0.205 110 K C 2.006 178.525 176.600 -0.136 0.000 1.049 110 K CA 0.846 57.083 56.287 -0.083 0.000 0.936 110 K CB 0.125 32.587 32.500 -0.063 0.000 0.722 110 K HN -0.044 nan 8.250 nan 0.000 0.446 111 V N 1.589 121.378 119.914 -0.208 0.000 2.307 111 V HA -0.241 3.880 4.120 0.000 0.000 0.245 111 V C 2.262 178.008 176.094 -0.580 0.000 1.045 111 V CA 1.529 63.581 62.300 -0.412 0.000 1.024 111 V CB -0.318 31.221 31.823 -0.473 0.000 0.651 111 V HN 0.340 nan 8.190 nan 0.000 0.449 112 L N -0.444 120.558 121.223 -0.369 0.000 2.083 112 L HA -0.202 4.138 4.340 0.000 0.000 0.209 112 L C 2.580 179.403 176.870 -0.077 0.000 1.083 112 L CA 1.598 56.306 54.840 -0.220 0.000 0.752 112 L CB -0.571 41.430 42.059 -0.096 0.000 0.899 112 L HN 0.420 nan 8.230 nan 0.000 0.433 113 E N -0.481 119.673 120.200 -0.077 0.000 2.077 113 E HA -0.186 4.164 4.350 0.000 0.000 0.193 113 E C 2.094 178.704 176.600 0.018 0.000 0.989 113 E CA 1.805 58.193 56.400 -0.020 0.000 0.800 113 E CB -0.000 29.683 29.700 -0.028 0.000 0.746 113 E HN 0.446 nan 8.360 nan 0.000 0.452 114 T N 0.865 115.418 114.554 -0.002 0.000 2.777 114 T HA -0.120 4.230 4.350 0.000 0.000 0.266 114 T C 1.467 176.302 174.700 0.225 0.000 1.040 114 T CA 0.797 62.942 62.100 0.075 0.000 1.141 114 T CB -0.251 68.646 68.868 0.047 0.000 0.868 114 T HN 0.074 nan 8.240 nan 0.000 0.444 115 F N 0.986 120.938 119.950 0.003 0.000 2.126 115 F HA -0.001 4.527 4.527 0.000 0.000 0.299 115 F C 2.134 177.932 175.800 -0.003 0.000 1.096 115 F CA 0.009 58.010 58.000 0.002 0.000 1.255 115 F CB -1.319 37.684 39.000 0.006 0.000 0.997 115 F HN 0.090 nan 8.300 nan 0.000 0.479 116 L N 0.320 121.660 121.223 0.195 0.000 2.017 116 L HA -0.214 4.126 4.340 0.000 0.000 0.208 116 L C 2.703 179.613 176.870 0.066 0.000 1.073 116 L CA 2.205 57.105 54.840 0.099 0.000 0.745 116 L CB -1.098 40.999 42.059 0.064 0.000 0.894 116 L HN 0.214 nan 8.230 nan 0.000 0.432 117 S N -1.339 114.401 115.700 0.066 0.000 2.383 117 S HA -0.188 4.283 4.470 0.000 0.000 0.227 117 S C 1.841 176.465 174.600 0.041 0.000 1.026 117 S CA 0.969 59.196 58.200 0.045 0.000 0.981 117 S CB -0.569 62.655 63.200 0.040 0.000 0.818 117 S HN 0.483 nan 8.310 nan 0.000 0.472 118 K N 0.909 121.344 120.400 0.058 0.000 2.525 118 K HA 0.157 4.477 4.320 0.000 0.000 0.192 118 K C -0.284 176.318 176.600 0.003 0.000 1.029 118 K CA 0.108 56.414 56.287 0.033 0.000 1.029 118 K CB -0.227 32.300 32.500 0.046 0.000 0.814 118 K HN 0.404 nan 8.250 nan 0.000 0.503 119 Q N 0.215 120.022 119.800 0.012 0.000 2.447 119 Q HA -0.146 4.194 4.340 0.000 0.000 0.348 119 Q C -0.311 175.661 176.000 -0.047 0.000 1.421 119 Q CA 0.375 56.172 55.803 -0.010 0.000 0.978 119 Q CB -1.719 27.010 28.738 -0.015 0.000 1.191 119 Q HN 0.348 nan 8.270 nan 0.000 0.371 120 V N -2.576 117.300 119.914 -0.063 0.000 2.775 120 V HA 0.168 4.288 4.120 0.000 0.000 0.299 120 V C 0.874 176.907 176.094 -0.102 0.000 1.062 120 V CA 0.165 62.381 62.300 -0.140 0.000 1.063 120 V CB 1.564 33.210 31.823 -0.295 0.000 0.994 120 V HN 0.376 nan 8.190 nan 0.000 0.483 121 D N 2.969 123.289 120.400 -0.133 0.000 2.355 121 D HA 0.266 4.906 4.640 0.000 0.000 0.206 121 D C 0.742 176.979 176.300 -0.106 0.000 1.010 121 D CA 1.364 55.291 54.000 -0.122 0.000 0.875 121 D CB 1.168 41.863 40.800 -0.174 0.000 0.966 121 D HN 0.902 nan 8.370 nan 0.000 0.512 122 G N 0.323 109.057 108.800 -0.110 0.000 2.704 122 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 122 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 122 G C -1.534 173.339 174.900 -0.044 0.000 1.421 122 G CA -0.567 44.495 45.100 -0.062 0.000 0.870 122 G HN -0.030 nan 8.290 nan 0.000 0.492 123 I N 0.346 120.931 120.570 0.024 0.000 2.582 123 I HA 0.437 4.607 4.170 0.000 0.000 0.292 123 I C -0.589 175.594 176.117 0.110 0.000 1.066 123 I CA -1.130 60.224 61.300 0.091 0.000 1.053 123 I CB 2.610 40.724 38.000 0.190 0.000 1.241 123 I HN 0.179 nan 8.210 nan 0.000 0.421 124 V N 5.806 125.794 119.914 0.124 0.000 2.417 124 V HA 0.300 4.420 4.120 0.000 0.000 0.291 124 V C -1.012 175.189 176.094 0.178 0.000 1.024 124 V CA -0.716 61.662 62.300 0.130 0.000 0.861 124 V CB 1.432 33.304 31.823 0.082 0.000 0.985 124 V HN 0.501 nan 8.190 nan 0.000 0.436 125 Y N 5.761 126.099 120.300 0.063 0.000 2.331 125 Y HA 0.756 5.306 4.550 0.000 0.000 0.338 125 Y C -0.260 175.662 175.900 0.037 0.000 0.992 125 Y CA -0.697 57.429 58.100 0.044 0.000 1.121 125 Y CB 1.648 40.131 38.460 0.039 0.000 1.184 125 Y HN 0.613 nan 8.280 nan 0.000 0.469 126 M N 5.273 124.488 119.600 -0.642 0.000 2.464 126 M HA 0.713 5.193 4.480 0.000 0.000 0.308 126 M C -0.190 175.570 176.300 -0.900 0.000 1.127 126 M CA -0.401 54.592 55.300 -0.512 0.000 0.913 126 M CB 2.469 34.836 32.600 -0.388 0.000 1.689 126 M HN 0.892 nan 8.290 nan 0.000 0.445 127 G N 0.115 108.646 108.800 -0.449 0.000 2.335 127 G HA2 0.208 4.169 3.960 0.000 0.000 0.291 127 G HA3 0.208 4.169 3.960 0.000 0.000 0.291 127 G C 0.024 175.003 174.900 0.132 0.000 1.261 127 G CA 0.032 44.958 45.100 -0.289 0.000 0.871 127 G HN 0.671 nan 8.290 nan 0.000 0.491 128 S N -0.775 115.006 115.700 0.135 0.000 2.329 128 S HA 0.390 4.860 4.470 0.000 0.000 0.215 128 S C 1.102 175.814 174.600 0.187 0.000 1.031 128 S CA 1.741 60.056 58.200 0.191 0.000 0.985 128 S CB -0.473 62.797 63.200 0.117 0.000 0.917 128 S HN 2.243 nan 8.310 nan 0.000 0.441 129 S N 0.119 115.926 115.700 0.178 0.000 2.542 129 S HA 0.556 5.027 4.470 0.000 0.000 0.276 129 S C -1.229 173.463 174.600 0.152 0.000 1.148 129 S CA -0.964 57.333 58.200 0.162 0.000 0.886 129 S CB 1.139 64.398 63.200 0.099 0.000 1.109 129 S HN 0.401 nan 8.310 nan 0.000 0.458 130 L N 2.762 124.039 121.223 0.090 0.000 2.530 130 L HA 0.345 4.685 4.340 0.000 0.000 0.273 130 L C 0.324 177.158 176.870 -0.059 0.000 1.141 130 L CA 0.590 55.377 54.840 -0.089 0.000 0.905 130 L CB -0.453 41.475 42.059 -0.218 0.000 1.202 130 L HN 0.903 nan 8.230 nan 0.000 0.473 131 D N 2.233 122.603 120.400 -0.050 0.000 2.378 131 D HA -0.049 4.591 4.640 0.000 0.000 0.238 131 D C 1.175 177.445 176.300 -0.050 0.000 1.180 131 D CA 0.371 54.352 54.000 -0.030 0.000 0.895 131 D CB 0.955 41.745 40.800 -0.017 0.000 1.192 131 D HN 0.707 nan 8.370 nan 0.000 0.438 132 E N 1.833 122.015 120.200 -0.031 0.000 2.065 132 E HA -0.303 4.048 4.350 0.000 0.000 0.201 132 E C 1.263 177.839 176.600 -0.040 0.000 1.016 132 E CA 2.049 58.430 56.400 -0.032 0.000 0.818 132 E CB -0.005 29.683 29.700 -0.020 0.000 0.749 132 E HN 0.496 nan 8.360 nan 0.000 0.453 133 K N -0.328 120.050 120.400 -0.037 0.000 2.288 133 K HA -0.001 4.319 4.320 0.000 0.000 0.201 133 K C 1.944 178.513 176.600 -0.052 0.000 1.048 133 K CA 0.859 57.123 56.287 -0.038 0.000 0.956 133 K CB 0.073 32.556 32.500 -0.029 0.000 0.746 133 K HN 0.260 nan 8.250 nan 0.000 0.461 134 I N 0.741 121.268 120.570 -0.072 0.000 2.400 134 I HA -0.119 4.051 4.170 0.000 0.000 0.248 134 I C 2.408 178.448 176.117 -0.129 0.000 1.109 134 I CA 0.886 62.123 61.300 -0.105 0.000 1.425 134 I CB -0.896 37.017 38.000 -0.146 0.000 1.094 134 I HN 0.162 nan 8.210 nan 0.000 0.425 135 R N 1.037 121.458 120.500 -0.132 0.000 2.096 135 R HA -0.184 4.156 4.340 0.000 0.000 0.240 135 R C 2.138 178.392 176.300 -0.076 0.000 1.139 135 R CA 2.378 58.408 56.100 -0.117 0.000 0.952 135 R CB -0.185 30.061 30.300 -0.091 0.000 0.854 135 R HN 0.312 nan 8.270 nan 0.000 0.436 136 T N -0.358 114.161 114.554 -0.057 0.000 2.867 136 T HA -0.100 4.250 4.350 0.000 0.000 0.268 136 T C 1.782 176.460 174.700 -0.036 0.000 1.057 136 T CA 1.386 63.462 62.100 -0.040 0.000 1.136 136 T CB -0.213 68.636 68.868 -0.031 0.000 0.874 136 T HN 0.246 nan 8.240 nan 0.000 0.466 137 S N 0.718 116.392 115.700 -0.043 0.000 2.419 137 S HA 0.008 4.478 4.470 0.000 0.000 0.233 137 S C 1.923 176.507 174.600 -0.027 0.000 1.016 137 S CA 0.670 58.850 58.200 -0.034 0.000 0.974 137 S CB -0.481 62.694 63.200 -0.041 0.000 0.786 137 S HN 0.433 nan 8.310 nan 0.000 0.492 138 L N 0.659 121.859 121.223 -0.038 0.000 2.027 138 L HA -0.015 4.325 4.340 0.000 0.000 0.206 138 L C 2.873 179.734 176.870 -0.015 0.000 1.074 138 L CA 1.066 55.892 54.840 -0.024 0.000 0.745 138 L CB -0.462 41.571 42.059 -0.044 0.000 0.898 138 L HN 0.148 nan 8.230 nan 0.000 0.433 139 K N 0.341 120.728 120.400 -0.021 0.000 2.057 139 K HA -0.135 4.185 4.320 0.000 0.000 0.207 139 K C 1.907 178.501 176.600 -0.011 0.000 1.049 139 K CA 1.336 57.614 56.287 -0.015 0.000 0.931 139 K CB -0.431 32.059 32.500 -0.018 0.000 0.714 139 K HN 0.276 nan 8.250 nan 0.000 0.440 140 N N 0.581 119.274 118.700 -0.012 0.000 2.104 140 N HA -0.145 4.595 4.740 0.000 0.000 0.190 140 N C 1.759 177.267 175.510 -0.004 0.000 1.024 140 N CA 1.833 54.878 53.050 -0.008 0.000 0.853 140 N CB -0.406 38.076 38.487 -0.010 0.000 1.008 140 N HN 0.242 nan 8.380 nan 0.000 0.424 141 S N -0.092 115.608 115.700 -0.000 0.000 2.428 141 S HA 0.030 4.500 4.470 0.000 0.000 0.230 141 S C 0.811 175.414 174.600 0.005 0.000 1.014 141 S CA 0.373 58.577 58.200 0.007 0.000 0.957 141 S CB -0.020 63.191 63.200 0.019 0.000 0.784 141 S HN 0.283 nan 8.310 nan 0.000 0.499 142 R N 0.493 120.993 120.500 0.001 0.000 3.878 142 R HA -0.103 4.237 4.340 0.000 0.000 0.330 142 R C -0.859 175.440 176.300 -0.001 0.000 1.186 142 R CA 0.984 57.083 56.100 -0.002 0.000 0.885 142 R CB -2.836 27.462 30.300 -0.004 0.000 1.377 142 R HN 0.495 nan 8.270 nan 0.000 0.523 143 T N 2.115 116.673 114.554 0.006 0.000 2.832 143 T HA 0.305 4.655 4.350 0.000 0.000 0.296 143 T C -2.083 172.621 174.700 0.007 0.000 0.968 143 T CA -1.111 60.993 62.100 0.007 0.000 1.107 143 T CB 1.183 70.067 68.868 0.027 0.000 0.916 143 T HN -0.091 nan 8.240 nan 0.000 0.517 144 P HA 0.201 nan 4.420 nan 0.000 0.263 144 P C -0.907 176.404 177.300 0.019 0.000 1.175 144 P CA -0.085 63.016 63.100 0.002 0.000 0.761 144 P CB 0.422 32.115 31.700 -0.013 0.000 0.794 145 V N 4.391 124.322 119.914 0.029 0.000 2.932 145 V HA 0.476 4.596 4.120 0.000 0.000 0.307 145 V C -1.166 174.964 176.094 0.059 0.000 1.147 145 V CA -0.688 61.643 62.300 0.052 0.000 0.951 145 V CB 2.626 34.480 31.823 0.050 0.000 1.031 145 V HN 0.167 nan 8.190 nan 0.000 0.426 146 V N 6.895 126.859 119.914 0.085 0.000 2.604 146 V HA 0.562 4.682 4.120 0.000 0.000 0.305 146 V C -0.324 175.855 176.094 0.141 0.000 1.043 146 V CA -0.667 61.689 62.300 0.093 0.000 0.888 146 V CB 1.824 33.694 31.823 0.078 0.000 0.995 146 V HN 0.770 nan 8.190 nan 0.000 0.429 147 L N 4.564 125.877 121.223 0.150 0.000 2.307 147 L HA 0.741 5.082 4.340 0.000 0.000 0.282 147 L C -0.701 176.281 176.870 0.187 0.000 1.051 147 L CA -0.787 54.184 54.840 0.219 0.000 0.804 147 L CB 1.621 43.808 42.059 0.213 0.000 1.197 147 L HN 0.360 nan 8.230 nan 0.000 0.431 148 V N 0.764 120.799 119.914 0.202 0.000 2.540 148 V HA 0.634 4.755 4.120 0.000 0.000 0.302 148 V C 0.788 177.046 176.094 0.273 0.000 1.035 148 V CA 0.018 62.431 62.300 0.189 0.000 0.873 148 V CB 1.095 33.001 31.823 0.138 0.000 0.992 148 V HN 1.035 nan 8.190 nan 0.000 0.428 149 G N 3.281 112.261 108.800 0.299 0.000 2.212 149 G HA2 -0.235 3.725 3.960 0.000 0.000 0.266 149 G HA3 -0.235 3.725 3.960 0.000 0.000 0.266 149 G C 0.397 175.527 174.900 0.383 0.000 0.978 149 G CA 0.763 46.114 45.100 0.418 0.000 0.632 149 G HN 1.381 nan 8.290 nan 0.000 0.537 150 T N -1.066 113.674 114.554 0.311 0.000 2.916 150 T HA 0.767 5.118 4.350 0.000 0.000 0.292 150 T C -0.391 174.439 174.700 0.215 0.000 1.055 150 T CA -0.748 61.496 62.100 0.242 0.000 1.009 150 T CB 2.229 71.250 68.868 0.256 0.000 1.118 150 T HN 0.619 nan 8.240 nan 0.000 0.497 151 I N 2.166 122.831 120.570 0.160 0.000 2.509 151 I HA 0.365 4.535 4.170 0.000 0.000 0.293 151 I C -0.608 175.562 176.117 0.089 0.000 1.020 151 I CA -0.993 60.389 61.300 0.136 0.000 1.088 151 I CB 2.021 40.107 38.000 0.144 0.000 1.267 151 I HN 0.695 nan 8.210 nan 0.000 0.430 152 D N 3.875 124.318 120.400 0.071 0.000 2.343 152 D HA 0.158 4.798 4.640 0.000 0.000 0.255 152 D C 1.310 177.631 176.300 0.035 0.000 1.187 152 D CA 0.160 54.184 54.000 0.040 0.000 0.875 152 D CB 1.727 42.543 40.800 0.028 0.000 1.136 152 D HN 0.679 nan 8.370 nan 0.000 0.469 153 G N 3.286 112.101 108.800 0.024 0.000 2.479 153 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 153 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 153 G C 0.868 175.778 174.900 0.016 0.000 1.115 153 G CA 0.531 45.643 45.100 0.020 0.000 0.757 153 G HN 0.614 nan 8.290 nan 0.000 0.560 154 D N 0.222 120.630 120.400 0.013 0.000 2.366 154 D HA 0.060 4.701 4.640 0.000 0.000 0.205 154 D C 0.723 177.031 176.300 0.014 0.000 1.022 154 D CA 0.119 54.124 54.000 0.010 0.000 0.868 154 D CB 0.245 41.047 40.800 0.003 0.000 0.953 154 D HN 0.212 nan 8.370 nan 0.000 0.514 155 K N 0.701 121.113 120.400 0.021 0.000 3.129 155 K HA -0.228 4.092 4.320 0.000 0.000 0.273 155 K C 0.865 177.476 176.600 0.019 0.000 1.123 155 K CA 1.060 57.362 56.287 0.025 0.000 0.800 155 K CB -1.562 30.953 32.500 0.025 0.000 1.238 155 K HN 0.442 nan 8.250 nan 0.000 0.492 156 E N 0.107 120.315 120.200 0.014 0.000 2.290 156 E HA 0.128 4.478 4.350 0.000 0.000 0.197 156 E C 0.696 177.303 176.600 0.011 0.000 0.948 156 E CA 0.014 56.420 56.400 0.010 0.000 0.895 156 E CB 0.262 29.964 29.700 0.003 0.000 0.865 156 E HN 0.405 nan 8.360 nan 0.000 0.486 157 I N 2.980 123.558 120.570 0.012 0.000 2.441 157 I HA 0.244 4.414 4.170 0.000 0.000 0.287 157 I C -2.135 174.000 176.117 0.031 0.000 1.049 157 I CA -2.689 58.619 61.300 0.015 0.000 1.381 157 I CB 0.774 38.776 38.000 0.004 0.000 1.409 157 I HN -0.081 nan 8.210 nan 0.000 0.523 158 P HA 0.031 nan 4.420 nan 0.000 0.266 158 P C -0.789 176.548 177.300 0.062 0.000 1.195 158 P CA 0.100 63.226 63.100 0.043 0.000 0.768 158 P CB 0.614 32.337 31.700 0.039 0.000 0.838 159 S N 0.808 116.549 115.700 0.068 0.000 2.565 159 S HA 0.632 5.102 4.470 0.000 0.000 0.269 159 S C -1.330 173.319 174.600 0.083 0.000 1.153 159 S CA -0.770 57.484 58.200 0.091 0.000 0.835 159 S CB 0.955 64.222 63.200 0.111 0.000 1.122 159 S HN 0.076 nan 8.310 nan 0.000 0.462 160 V N 2.412 122.383 119.914 0.094 0.000 2.531 160 V HA 0.686 4.806 4.120 0.000 0.000 0.301 160 V C -0.611 175.536 176.094 0.088 0.000 1.034 160 V CA -0.532 61.812 62.300 0.072 0.000 0.865 160 V CB 1.267 33.123 31.823 0.054 0.000 0.995 160 V HN 0.957 nan 8.190 nan 0.000 0.424 161 N N 2.464 121.194 118.700 0.051 0.000 2.825 161 N HA 0.594 5.334 4.740 0.000 0.000 0.253 161 N C -0.818 174.622 175.510 -0.117 0.000 1.426 161 N CA -0.620 52.433 53.050 0.005 0.000 0.851 161 N CB 2.986 41.521 38.487 0.080 0.000 1.470 161 N HN 0.713 nan 8.380 nan 0.000 0.517 162 I N -1.881 118.506 120.570 -0.306 0.000 3.110 162 I HA 0.369 4.539 4.170 0.000 0.000 0.314 162 I C 0.325 176.182 176.117 -0.434 0.000 1.020 162 I CA -0.350 60.771 61.300 -0.299 0.000 1.169 162 I CB 0.519 38.351 38.000 -0.280 0.000 1.437 162 I HN 0.238 nan 8.210 nan 0.000 0.595 163 D N 1.578 121.873 120.400 -0.175 0.000 2.435 163 D HA 0.119 4.759 4.640 0.000 0.000 0.230 163 D C 0.558 176.817 176.300 -0.068 0.000 1.215 163 D CA 0.062 54.020 54.000 -0.070 0.000 0.947 163 D CB 0.080 40.919 40.800 0.065 0.000 1.048 163 D HN 0.536 nan 8.370 nan 0.000 0.512 164 Y N 1.889 122.233 120.300 0.073 0.000 2.181 164 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 164 Y C 2.471 178.428 175.900 0.096 0.000 1.146 164 Y CA 1.213 59.337 58.100 0.040 0.000 1.164 164 Y CB -0.602 37.877 38.460 0.032 0.000 0.982 164 Y HN 0.607 nan 8.280 nan 0.000 0.515 165 H N 0.453 119.633 119.070 0.183 0.000 2.265 165 H HA -0.215 4.341 4.556 0.000 0.000 0.295 165 H C 2.269 177.691 175.328 0.156 0.000 1.084 165 H CA 2.163 58.290 56.048 0.132 0.000 1.261 165 H CB -0.626 29.188 29.762 0.087 0.000 1.360 165 H HN 0.365 nan 8.280 nan 0.000 0.487 166 L N 1.158 122.663 121.223 0.470 0.000 2.012 166 L HA -0.105 4.236 4.340 0.000 0.000 0.210 166 L C 2.783 179.879 176.870 0.376 0.000 1.073 166 L CA 2.363 57.456 54.840 0.422 0.000 0.748 166 L CB -1.361 40.895 42.059 0.329 0.000 0.891 166 L HN 0.376 nan 8.230 nan 0.000 0.431 167 A N -0.667 122.273 122.820 0.199 0.000 1.933 167 A HA -0.086 4.235 4.320 0.000 0.000 0.218 167 A C 2.438 180.095 177.584 0.122 0.000 1.175 167 A CA 1.847 53.877 52.037 -0.012 0.000 0.628 167 A CB -1.121 17.593 19.000 -0.477 0.000 0.814 167 A HN 0.592 nan 8.150 nan 0.000 0.444 168 A N -1.427 121.505 122.820 0.185 0.000 1.898 168 A HA -0.052 4.268 4.320 0.000 0.000 0.216 168 A C 2.122 179.863 177.584 0.261 0.000 1.181 168 A CA 1.589 53.789 52.037 0.271 0.000 0.620 168 A CB -0.818 18.333 19.000 0.251 0.000 0.819 168 A HN 0.747 nan 8.150 nan 0.000 0.442 169 Y N 0.681 121.047 120.300 0.109 0.000 2.070 169 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 169 Y C 2.513 178.478 175.900 0.108 0.000 1.148 169 Y CA 2.446 60.602 58.100 0.092 0.000 1.125 169 Y CB -0.595 37.917 38.460 0.087 0.000 0.975 169 Y HN 0.426 nan 8.280 nan 0.000 0.492 170 Q N -0.349 119.508 119.800 0.095 0.000 2.096 170 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 170 Q C 2.418 178.386 176.000 -0.053 0.000 0.982 170 Q CA 2.024 57.819 55.803 -0.012 0.000 0.850 170 Q CB -0.266 28.586 28.738 0.190 0.000 0.901 170 Q HN 0.447 nan 8.270 nan 0.000 0.422 171 S N 0.279 115.987 115.700 0.013 0.000 2.356 171 S HA -0.140 4.330 4.470 0.000 0.000 0.223 171 S C 2.094 176.669 174.600 -0.042 0.000 1.032 171 S CA 1.687 59.878 58.200 -0.014 0.000 1.005 171 S CB -0.428 62.764 63.200 -0.012 0.000 0.867 171 S HN 0.424 nan 8.310 nan 0.000 0.449 172 T N 1.751 116.301 114.554 -0.006 0.000 2.777 172 T HA -0.080 4.270 4.350 0.000 0.000 0.266 172 T C 1.814 176.456 174.700 -0.096 0.000 1.040 172 T CA 1.389 63.497 62.100 0.014 0.000 1.141 172 T CB -0.193 68.760 68.868 0.142 0.000 0.868 172 T HN 0.396 nan 8.240 nan 0.000 0.444 173 K N 1.234 121.493 120.400 -0.236 0.000 2.147 173 K HA -0.060 4.261 4.320 0.000 0.000 0.205 173 K C 2.303 178.814 176.600 -0.148 0.000 1.049 173 K CA 1.188 57.314 56.287 -0.269 0.000 0.936 173 K CB -0.044 32.148 32.500 -0.512 0.000 0.722 173 K HN 0.190 nan 8.250 nan 0.000 0.446 174 K N 0.468 120.798 120.400 -0.116 0.000 2.097 174 K HA -0.104 4.216 4.320 0.000 0.000 0.206 174 K C 1.917 178.475 176.600 -0.069 0.000 1.049 174 K CA 1.189 57.432 56.287 -0.073 0.000 0.933 174 K CB 0.018 32.487 32.500 -0.051 0.000 0.717 174 K HN 0.155 nan 8.250 nan 0.000 0.442 175 L N 0.503 121.680 121.223 -0.076 0.000 2.072 175 L HA -0.103 4.237 4.340 0.000 0.000 0.205 175 L C 2.321 179.151 176.870 -0.068 0.000 1.079 175 L CA 0.779 55.571 54.840 -0.080 0.000 0.752 175 L CB -0.289 41.718 42.059 -0.087 0.000 0.906 175 L HN 0.176 nan 8.230 nan 0.000 0.436 176 I N 0.113 120.646 120.570 -0.062 0.000 2.163 176 I HA -0.320 3.850 4.170 0.000 0.000 0.243 176 I C 2.010 178.098 176.117 -0.047 0.000 1.085 176 I CA 1.326 62.594 61.300 -0.052 0.000 1.347 176 I CB -0.369 37.597 38.000 -0.057 0.000 1.044 176 I HN 0.265 nan 8.210 nan 0.000 0.408 177 D N 0.264 120.633 120.400 -0.052 0.000 2.218 177 D HA -0.121 4.519 4.640 0.000 0.000 0.204 177 D C 2.156 178.435 176.300 -0.035 0.000 0.976 177 D CA 1.541 55.517 54.000 -0.040 0.000 0.853 177 D CB -0.135 40.641 40.800 -0.040 0.000 0.939 177 D HN 0.354 nan 8.370 nan 0.000 0.481 178 S N -1.219 114.455 115.700 -0.043 0.000 2.631 178 S HA 0.323 4.793 4.470 0.000 0.000 0.217 178 S C 1.534 176.110 174.600 -0.040 0.000 0.958 178 S CA 0.472 58.648 58.200 -0.041 0.000 0.920 178 S CB 0.382 63.552 63.200 -0.049 0.000 0.776 178 S HN 0.273 nan 8.310 nan 0.000 0.517 179 G N 1.181 109.958 108.800 -0.038 0.000 2.163 179 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 179 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 179 G C -0.282 174.597 174.900 -0.035 0.000 0.991 179 G CA -0.406 44.675 45.100 -0.031 0.000 0.653 179 G HN 0.521 nan 8.290 nan 0.000 0.518 180 N N 0.577 119.248 118.700 -0.048 0.000 2.488 180 N HA 0.338 5.078 4.740 0.000 0.000 0.274 180 N C 0.808 176.299 175.510 -0.032 0.000 1.111 180 N CA 0.066 53.085 53.050 -0.053 0.000 0.974 180 N CB 1.218 39.654 38.487 -0.085 0.000 1.089 180 N HN 0.144 nan 8.380 nan 0.000 0.465 181 K N 1.447 121.835 120.400 -0.020 0.000 2.387 181 K HA 0.145 4.465 4.320 0.000 0.000 0.197 181 K C -0.002 176.602 176.600 0.007 0.000 1.127 181 K CA 0.650 56.933 56.287 -0.007 0.000 0.950 181 K CB 0.683 33.180 32.500 -0.004 0.000 1.017 181 K HN 0.382 nan 8.250 nan 0.000 0.519 182 K N 1.640 122.047 120.400 0.012 0.000 2.334 182 K HA 0.436 4.757 4.320 0.000 0.000 0.265 182 K C -0.616 176.010 176.600 0.044 0.000 1.039 182 K CA -0.175 56.136 56.287 0.040 0.000 0.920 182 K CB 1.253 33.781 32.500 0.046 0.000 1.160 182 K HN -0.054 nan 8.250 nan 0.000 0.451 183 I N 2.697 123.326 120.570 0.098 0.000 2.439 183 I HA 0.267 4.437 4.170 0.000 0.000 0.285 183 I C -0.067 176.182 176.117 0.220 0.000 1.021 183 I CA -0.724 60.642 61.300 0.109 0.000 1.091 183 I CB 1.845 39.927 38.000 0.136 0.000 1.242 183 I HN 0.574 nan 8.210 nan 0.000 0.439 184 A N 6.020 128.922 122.820 0.137 0.000 2.322 184 A HA 0.479 4.800 4.320 0.000 0.000 0.269 184 A C -1.346 176.257 177.584 0.032 0.000 1.094 184 A CA -0.022 52.128 52.037 0.187 0.000 0.807 184 A CB 0.402 19.543 19.000 0.236 0.000 1.047 184 A HN 0.689 nan 8.150 nan 0.000 0.487 185 Y N 1.125 121.363 120.300 -0.103 0.000 2.326 185 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 185 Y C -0.587 175.293 175.900 -0.033 0.000 0.962 185 Y CA -0.454 57.499 58.100 -0.246 0.000 1.167 185 Y CB 1.421 39.462 38.460 -0.699 0.000 1.148 185 Y HN 0.532 nan 8.280 nan 0.000 0.463 186 I N 7.798 128.451 120.570 0.139 0.000 2.330 186 I HA 0.428 4.598 4.170 0.000 0.000 0.289 186 I C -0.348 175.873 176.117 0.172 0.000 1.001 186 I CA -0.355 61.036 61.300 0.152 0.000 1.193 186 I CB 0.884 38.887 38.000 0.005 0.000 1.345 186 I HN 0.607 nan 8.210 nan 0.000 0.461 187 M N 3.900 123.580 119.600 0.133 0.000 2.704 187 M HA 0.782 5.263 4.480 0.000 0.000 0.284 187 M C 0.138 176.380 176.300 -0.097 0.000 1.275 187 M CA -0.781 54.553 55.300 0.057 0.000 0.811 187 M CB 1.388 34.003 32.600 0.025 0.000 1.741 187 M HN 0.401 nan 8.290 nan 0.000 0.458 188 G N 0.242 108.938 108.800 -0.174 0.000 2.529 188 G HA2 0.270 4.230 3.960 0.000 0.000 0.234 188 G HA3 0.270 4.230 3.960 0.000 0.000 0.234 188 G C -0.573 174.242 174.900 -0.142 0.000 1.527 188 G CA -0.348 44.463 45.100 -0.481 0.000 1.062 188 G HN 0.803 nan 8.290 nan 0.000 0.558 189 S N -1.152 114.575 115.700 0.045 0.000 2.531 189 S HA 0.121 4.592 4.470 0.000 0.000 0.279 189 S C 1.401 176.018 174.600 0.028 0.000 1.305 189 S CA -0.647 57.602 58.200 0.082 0.000 1.058 189 S CB 0.651 63.948 63.200 0.162 0.000 0.899 189 S HN 0.337 nan 8.310 nan 0.000 0.493 190 L N 5.157 126.384 121.223 0.006 0.000 2.456 190 L HA 0.115 4.455 4.340 0.000 0.000 0.224 190 L C 2.370 179.238 176.870 -0.002 0.000 1.148 190 L CA 1.116 55.947 54.840 -0.015 0.000 0.825 190 L CB -0.309 41.740 42.059 -0.016 0.000 0.937 190 L HN 0.722 nan 8.230 nan 0.000 0.450 191 K N -0.321 120.090 120.400 0.019 0.000 2.280 191 K HA -0.107 4.214 4.320 0.000 0.000 0.202 191 K C -0.197 176.414 176.600 0.018 0.000 1.047 191 K CA 0.701 57.001 56.287 0.021 0.000 0.942 191 K CB 0.087 32.608 32.500 0.034 0.000 0.739 191 K HN 0.261 nan 8.250 nan 0.000 0.457 192 D N 0.262 120.673 120.400 0.018 0.000 2.225 192 D HA 0.003 4.644 4.640 0.000 0.000 0.248 192 D C 1.146 177.429 176.300 -0.028 0.000 1.096 192 D CA -0.191 53.814 54.000 0.009 0.000 0.863 192 D CB 2.032 42.849 40.800 0.027 0.000 1.156 192 D HN -0.251 nan 8.370 nan 0.000 0.450 193 V N 2.621 122.524 119.914 -0.018 0.000 2.380 193 V HA -0.298 3.823 4.120 0.000 0.000 0.251 193 V C 2.327 178.381 176.094 -0.067 0.000 1.063 193 V CA 2.263 64.552 62.300 -0.018 0.000 1.055 193 V CB -0.702 31.133 31.823 0.020 0.000 0.657 193 V HN 0.689 nan 8.190 nan 0.000 0.455 194 E N 0.308 120.402 120.200 -0.177 0.000 2.153 194 E HA -0.252 4.098 4.350 0.000 0.000 0.194 194 E C 1.752 178.146 176.600 -0.343 0.000 0.988 194 E CA 1.680 57.791 56.400 -0.483 0.000 0.811 194 E CB -0.381 28.732 29.700 -0.978 0.000 0.746 194 E HN 0.596 nan 8.360 nan 0.000 0.466 195 N N 0.652 119.226 118.700 -0.211 0.000 2.333 195 N HA -0.077 4.663 4.740 0.000 0.000 0.178 195 N C 2.059 177.478 175.510 -0.151 0.000 1.018 195 N CA 1.805 54.749 53.050 -0.176 0.000 0.882 195 N CB -0.128 38.285 38.487 -0.124 0.000 0.984 195 N HN 0.497 nan 8.380 nan 0.000 0.434 196 T N -0.755 113.741 114.554 -0.098 0.000 2.857 196 T HA 0.007 4.357 4.350 0.000 0.000 0.266 196 T C 1.585 176.252 174.700 -0.056 0.000 1.048 196 T CA 0.815 62.872 62.100 -0.073 0.000 1.139 196 T CB 0.012 68.858 68.868 -0.037 0.000 0.874 196 T HN -0.071 nan 8.240 nan 0.000 0.455 197 E N 1.399 121.588 120.200 -0.019 0.000 2.106 197 E HA -0.018 4.332 4.350 0.000 0.000 0.192 197 E C 2.524 179.135 176.600 0.018 0.000 0.984 197 E CA 0.766 57.205 56.400 0.066 0.000 0.806 197 E CB -0.281 29.518 29.700 0.166 0.000 0.750 197 E HN 0.596 nan 8.360 nan 0.000 0.458 198 R N 0.006 120.476 120.500 -0.050 0.000 2.083 198 R HA -0.131 4.209 4.340 0.000 0.000 0.237 198 R C 2.363 178.514 176.300 -0.249 0.000 1.137 198 R CA 1.706 57.724 56.100 -0.137 0.000 0.951 198 R CB -0.337 29.805 30.300 -0.263 0.000 0.851 198 R HN 0.097 nan 8.270 nan 0.000 0.434 199 M N 0.499 119.939 119.600 -0.267 0.000 2.213 199 M HA -0.111 4.369 4.480 0.000 0.000 0.263 199 M C 1.855 178.078 176.300 -0.128 0.000 1.062 199 M CA 1.453 56.633 55.300 -0.199 0.000 1.105 199 M CB 0.059 32.555 32.600 -0.174 0.000 1.385 199 M HN -0.075 nan 8.290 nan 0.000 0.417 200 V N -0.250 119.574 119.914 -0.151 0.000 2.358 200 V HA -0.154 3.966 4.120 0.000 0.000 0.246 200 V C 2.450 178.356 176.094 -0.313 0.000 1.047 200 V CA 1.925 64.121 62.300 -0.174 0.000 1.035 200 V CB -1.846 29.944 31.823 -0.056 0.000 0.658 200 V HN 0.649 nan 8.190 nan 0.000 0.452 201 G N -1.349 107.172 108.800 -0.464 0.000 2.402 201 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 201 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 201 G C 1.541 176.466 174.900 0.041 0.000 1.162 201 G CA 1.063 45.937 45.100 -0.376 0.000 0.777 201 G HN 0.543 nan 8.290 nan 0.000 0.539 202 Y N 1.296 121.564 120.300 -0.053 0.000 2.097 202 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 202 Y C 2.959 178.881 175.900 0.036 0.000 1.152 202 Y CA 2.313 60.446 58.100 0.056 0.000 1.136 202 Y CB -0.395 38.095 38.460 0.050 0.000 0.975 202 Y HN 0.299 nan 8.280 nan 0.000 0.498 203 Q N -0.143 119.558 119.800 -0.165 0.000 2.167 203 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 203 Q C 2.292 178.209 176.000 -0.139 0.000 0.970 203 Q CA 1.526 57.165 55.803 -0.273 0.000 0.855 203 Q CB -0.225 28.304 28.738 -0.348 0.000 0.911 203 Q HN 0.640 nan 8.270 nan 0.000 0.438 204 E N 0.547 120.709 120.200 -0.062 0.000 2.085 204 E HA -0.223 4.128 4.350 0.000 0.000 0.194 204 E C 1.846 178.527 176.600 0.135 0.000 0.994 204 E CA 1.106 57.522 56.400 0.025 0.000 0.801 204 E CB -0.029 29.683 29.700 0.021 0.000 0.743 204 E HN 0.347 nan 8.360 nan 0.000 0.453 205 A N 0.995 123.935 122.820 0.200 0.000 1.930 205 A HA -0.097 4.223 4.320 0.000 0.000 0.217 205 A C 2.224 179.814 177.584 0.011 0.000 1.175 205 A CA 0.865 52.993 52.037 0.152 0.000 0.627 205 A CB -0.494 18.494 19.000 -0.021 0.000 0.815 205 A HN 0.274 nan 8.150 nan 0.000 0.443 206 L N -1.092 120.082 121.223 -0.081 0.000 2.027 206 L HA -0.142 4.198 4.340 0.000 0.000 0.206 206 L C 2.550 179.399 176.870 -0.035 0.000 1.074 206 L CA 1.155 55.937 54.840 -0.097 0.000 0.745 206 L CB -0.589 41.357 42.059 -0.189 0.000 0.898 206 L HN 0.456 nan 8.230 nan 0.000 0.433 207 L N 0.300 121.506 121.223 -0.027 0.000 2.042 207 L HA -0.245 4.095 4.340 0.000 0.000 0.210 207 L C 2.452 179.331 176.870 0.015 0.000 1.076 207 L CA 1.828 56.665 54.840 -0.005 0.000 0.749 207 L CB -0.666 41.386 42.059 -0.012 0.000 0.893 207 L HN 0.282 nan 8.230 nan 0.000 0.432 208 E N -0.598 119.626 120.200 0.039 0.000 2.085 208 E HA -0.227 4.123 4.350 0.000 0.000 0.194 208 E C 1.869 178.491 176.600 0.037 0.000 0.994 208 E CA 1.200 57.635 56.400 0.058 0.000 0.801 208 E CB -0.165 29.611 29.700 0.127 0.000 0.743 208 E HN 0.613 nan 8.360 nan 0.000 0.453 209 A N 0.414 123.247 122.820 0.022 0.000 2.238 209 A HA -0.024 4.296 4.320 0.000 0.000 0.208 209 A C 0.415 178.001 177.584 0.003 0.000 1.177 209 A CA 0.754 52.795 52.037 0.007 0.000 0.804 209 A CB -0.498 18.497 19.000 -0.010 0.000 0.823 209 A HN 0.569 nan 8.150 nan 0.000 0.482 210 N N -1.492 117.211 118.700 0.005 0.000 2.747 210 N HA -0.145 4.595 4.740 0.000 0.000 0.249 210 N C -0.677 174.834 175.510 0.001 0.000 1.107 210 N CA 0.688 53.740 53.050 0.005 0.000 0.707 210 N CB -1.414 37.077 38.487 0.006 0.000 1.054 210 N HN 0.586 nan 8.380 nan 0.000 0.555 211 I N 1.023 121.590 120.570 -0.004 0.000 2.331 211 I HA 0.140 4.310 4.170 0.000 0.000 0.292 211 I C 0.716 176.835 176.117 0.004 0.000 0.998 211 I CA -0.503 60.794 61.300 -0.006 0.000 1.267 211 I CB 1.002 38.991 38.000 -0.018 0.000 1.386 211 I HN 0.065 nan 8.210 nan 0.000 0.476 212 E N 5.013 125.220 120.200 0.012 0.000 2.360 212 E HA 0.064 4.414 4.350 0.000 0.000 0.269 212 E C -0.675 175.956 176.600 0.052 0.000 1.022 212 E CA -0.411 56.010 56.400 0.034 0.000 0.887 212 E CB 0.917 30.627 29.700 0.017 0.000 0.990 212 E HN 0.329 nan 8.360 nan 0.000 0.426 213 F N 3.733 123.650 119.950 -0.054 0.000 2.506 213 F HA 0.037 4.564 4.527 0.001 0.000 0.371 213 F C -0.076 175.720 175.800 -0.007 0.000 1.078 213 F CA -0.200 57.767 58.000 -0.054 0.000 1.195 213 F CB 0.402 39.368 39.000 -0.056 0.000 1.099 213 F HN 0.226 nan 8.300 nan 0.000 0.548 214 D N 5.402 125.395 120.400 -0.678 0.000 2.453 214 D HA 0.103 4.743 4.640 0.000 0.000 0.238 214 D C 0.787 176.581 176.300 -0.844 0.000 1.088 214 D CA -0.316 53.302 54.000 -0.637 0.000 0.854 214 D CB 1.222 41.870 40.800 -0.254 0.000 1.076 214 D HN 0.726 nan 8.370 nan 0.000 0.533 215 E N 2.473 122.106 120.200 -0.945 0.000 2.267 215 E HA -0.198 4.152 4.350 0.000 0.000 0.197 215 E C 0.706 177.115 176.600 -0.319 0.000 0.998 215 E CA 1.295 57.384 56.400 -0.517 0.000 0.830 215 E CB -0.472 29.087 29.700 -0.235 0.000 0.751 215 E HN 0.433 nan 8.360 nan 0.000 0.491 216 N N 0.058 118.581 118.700 -0.295 0.000 2.550 216 N HA 0.028 4.769 4.740 0.000 0.000 0.186 216 N C 0.849 176.174 175.510 -0.308 0.000 1.110 216 N CA 0.472 53.355 53.050 -0.278 0.000 0.912 216 N CB -0.002 38.386 38.487 -0.164 0.000 0.968 216 N HN 0.190 nan 8.380 nan 0.000 0.448 217 L N 0.369 121.479 121.223 -0.188 0.000 2.592 217 L HA 0.169 4.510 4.340 0.000 0.000 0.227 217 L C -0.205 176.664 176.870 -0.002 0.000 1.127 217 L CA -0.032 54.820 54.840 0.019 0.000 0.884 217 L CB 0.393 42.543 42.059 0.152 0.000 1.065 217 L HN -0.045 nan 8.230 nan 0.000 0.457 218 V N 0.035 119.799 119.914 -0.250 0.000 2.427 218 V HA 0.284 4.405 4.120 0.000 0.000 0.286 218 V C -0.616 175.228 176.094 -0.416 0.000 1.034 218 V CA -0.256 61.960 62.300 -0.140 0.000 0.893 218 V CB 1.307 33.123 31.823 -0.011 0.000 0.982 218 V HN -0.014 nan 8.190 nan 0.000 0.452 219 F N 3.422 123.379 119.950 0.012 0.000 2.513 219 F HA 0.437 4.964 4.527 0.000 0.000 0.358 219 F C 0.474 176.263 175.800 -0.018 0.000 1.118 219 F CA -0.656 57.343 58.000 -0.002 0.000 1.037 219 F CB 1.238 40.234 39.000 -0.006 0.000 1.276 219 F HN 0.631 nan 8.300 nan 0.000 0.446 220 E N 0.868 121.115 120.200 0.080 0.000 2.250 220 E HA 0.691 5.041 4.350 0.000 0.000 0.269 220 E C 0.788 177.395 176.600 0.011 0.000 1.018 220 E CA -0.685 55.728 56.400 0.022 0.000 0.873 220 E CB 1.735 31.434 29.700 -0.001 0.000 1.134 220 E HN 0.736 nan 8.360 nan 0.000 0.403 221 G N 1.903 110.668 108.800 -0.058 0.000 2.132 221 G HA2 -0.212 3.748 3.960 0.000 0.000 0.228 221 G HA3 -0.212 3.748 3.960 0.000 0.000 0.228 221 G C -0.777 174.054 174.900 -0.114 0.000 1.000 221 G CA -0.121 44.963 45.100 -0.025 0.000 0.693 221 G HN 0.545 nan 8.290 nan 0.000 0.515 222 N N -0.112 118.399 118.700 -0.315 0.000 2.469 222 N HA 0.568 5.309 4.740 0.000 0.000 0.253 222 N C -0.038 175.167 175.510 -0.508 0.000 0.970 222 N CA -0.329 52.575 53.050 -0.243 0.000 0.940 222 N CB 1.166 39.591 38.487 -0.103 0.000 1.128 222 N HN 0.244 nan 8.380 nan 0.000 0.503 223 Y N -0.521 119.687 120.300 -0.152 0.000 2.512 223 Y HA 0.083 4.633 4.550 0.000 0.000 0.268 223 Y C 1.372 177.164 175.900 -0.180 0.000 1.102 223 Y CA -0.263 57.635 58.100 -0.336 0.000 1.261 223 Y CB 0.530 38.815 38.460 -0.292 0.000 1.250 223 Y HN 0.369 nan 8.280 nan 0.000 0.506 224 S N -1.430 114.312 115.700 0.070 0.000 2.681 224 S HA 0.159 4.629 4.470 0.000 0.000 0.299 224 S C 0.599 175.260 174.600 0.101 0.000 1.113 224 S CA -0.644 57.612 58.200 0.093 0.000 1.013 224 S CB 1.155 64.413 63.200 0.096 0.000 1.076 224 S HN 0.297 nan 8.310 nan 0.000 0.534 225 Y N 1.206 121.513 120.300 0.011 0.000 2.128 225 Y HA -0.110 4.440 4.550 0.001 0.000 0.284 225 Y C 2.306 178.203 175.900 -0.004 0.000 1.154 225 Y CA 2.288 60.392 58.100 0.006 0.000 1.149 225 Y CB -0.264 38.204 38.460 0.013 0.000 0.976 225 Y HN 0.738 nan 8.280 nan 0.000 0.505 226 E N 0.308 120.560 120.200 0.087 0.000 2.150 226 E HA -0.219 4.131 4.350 0.000 0.000 0.193 226 E C 2.123 178.679 176.600 -0.073 0.000 0.985 226 E CA 1.353 57.740 56.400 -0.021 0.000 0.814 226 E CB -0.283 29.459 29.700 0.070 0.000 0.752 226 E HN 0.701 nan 8.360 nan 0.000 0.466 227 Q N -0.392 119.387 119.800 -0.035 0.000 2.124 227 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 227 Q C 2.194 178.134 176.000 -0.101 0.000 0.977 227 Q CA 1.269 57.044 55.803 -0.046 0.000 0.850 227 Q CB -0.242 28.490 28.738 -0.010 0.000 0.901 227 Q HN 0.297 nan 8.270 nan 0.000 0.429 228 G N 1.426 110.149 108.800 -0.128 0.000 2.421 228 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 228 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 228 G C 1.254 176.019 174.900 -0.224 0.000 1.171 228 G CA 0.765 45.763 45.100 -0.171 0.000 0.775 228 G HN 0.213 nan 8.290 nan 0.000 0.543 229 K N 0.685 120.915 120.400 -0.283 0.000 2.044 229 K HA -0.063 4.258 4.320 0.000 0.000 0.210 229 K C 2.882 179.368 176.600 -0.189 0.000 1.049 229 K CA 1.211 57.339 56.287 -0.265 0.000 0.927 229 K CB -0.321 32.005 32.500 -0.289 0.000 0.713 229 K HN 0.264 nan 8.250 nan 0.000 0.443 230 A N 1.077 123.807 122.820 -0.151 0.000 2.076 230 A HA -0.122 4.198 4.320 0.000 0.000 0.220 230 A C 2.006 179.508 177.584 -0.137 0.000 1.160 230 A CA 1.248 53.217 52.037 -0.114 0.000 0.653 230 A CB -0.495 18.461 19.000 -0.074 0.000 0.801 230 A HN 0.196 nan 8.150 nan 0.000 0.455 231 L N -1.401 119.708 121.223 -0.190 0.000 2.341 231 L HA -0.026 4.315 4.340 0.000 0.000 0.214 231 L C 2.956 179.652 176.870 -0.291 0.000 1.115 231 L CA 0.530 55.205 54.840 -0.274 0.000 0.820 231 L CB -0.400 41.435 42.059 -0.373 0.000 0.944 231 L HN 0.426 nan 8.230 nan 0.000 0.452 232 A N 0.830 123.495 122.820 -0.258 0.000 1.873 232 A HA -0.271 4.049 4.320 0.000 0.000 0.218 232 A C 2.066 179.514 177.584 -0.227 0.000 1.193 232 A CA 2.090 53.954 52.037 -0.288 0.000 0.629 232 A CB -0.443 18.392 19.000 -0.275 0.000 0.826 232 A HN 0.411 nan 8.150 nan 0.000 0.447 233 E N -0.021 120.082 120.200 -0.162 0.000 2.033 233 E HA -0.224 4.127 4.350 0.000 0.000 0.199 233 E C 2.128 178.680 176.600 -0.081 0.000 1.011 233 E CA 1.734 58.071 56.400 -0.106 0.000 0.815 233 E CB -0.370 29.286 29.700 -0.074 0.000 0.755 233 E HN 0.623 nan 8.360 nan 0.000 0.451 234 R N 0.016 120.467 120.500 -0.081 0.000 2.103 234 R HA -0.161 4.179 4.340 0.000 0.000 0.242 234 R C 2.298 178.603 176.300 0.009 0.000 1.142 234 R CA 1.291 57.382 56.100 -0.014 0.000 0.960 234 R CB -0.554 29.746 30.300 0.000 0.000 0.858 234 R HN 0.111 nan 8.270 nan 0.000 0.439 235 L N 0.417 121.574 121.223 -0.110 0.000 2.093 235 L HA -0.125 4.215 4.340 0.000 0.000 0.208 235 L C 2.157 179.054 176.870 0.045 0.000 1.085 235 L CA 1.471 56.294 54.840 -0.029 0.000 0.755 235 L CB -0.298 41.696 42.059 -0.108 0.000 0.904 235 L HN 0.152 nan 8.230 nan 0.000 0.435 236 L N -1.120 120.088 121.223 -0.025 0.000 2.291 236 L HA -0.099 4.241 4.340 0.000 0.000 0.214 236 L C 2.398 179.281 176.870 0.022 0.000 1.120 236 L CA 0.396 55.235 54.840 -0.001 0.000 0.799 236 L CB -0.563 41.462 42.059 -0.058 0.000 0.925 236 L HN 0.251 nan 8.230 nan 0.000 0.446 237 E N 0.842 121.057 120.200 0.024 0.000 2.077 237 E HA -0.167 4.183 4.350 0.000 0.000 0.193 237 E C 1.894 178.524 176.600 0.050 0.000 0.989 237 E CA 1.166 57.586 56.400 0.034 0.000 0.800 237 E CB -0.165 29.559 29.700 0.039 0.000 0.746 237 E HN 0.512 nan 8.360 nan 0.000 0.452 238 R N -0.283 120.264 120.500 0.079 0.000 2.334 238 R HA 0.166 4.506 4.340 0.000 0.000 0.220 238 R C 0.905 177.252 176.300 0.078 0.000 0.917 238 R CA 0.492 56.642 56.100 0.082 0.000 1.073 238 R CB 0.384 30.757 30.300 0.121 0.000 1.056 238 R HN 0.223 nan 8.270 nan 0.000 0.506 239 G N 1.238 110.085 108.800 0.078 0.000 2.153 239 G HA2 -0.341 3.619 3.960 0.000 0.000 0.252 239 G HA3 -0.341 3.619 3.960 0.000 0.000 0.252 239 G C 0.262 175.221 174.900 0.098 0.000 0.994 239 G CA 0.171 45.316 45.100 0.075 0.000 0.698 239 G HN 0.508 nan 8.290 nan 0.000 0.521 240 A N 0.217 123.122 122.820 0.143 0.000 2.520 240 A HA 0.606 4.926 4.320 0.000 0.000 0.245 240 A C 1.512 179.216 177.584 0.200 0.000 1.072 240 A CA 1.468 53.605 52.037 0.166 0.000 0.761 240 A CB 0.230 19.372 19.000 0.236 0.000 1.004 240 A HN 1.521 nan 8.150 nan 0.000 0.499 241 T N -1.000 113.560 114.554 0.009 0.000 3.054 241 T HA 0.411 4.762 4.350 0.000 0.000 0.255 241 T C 0.410 174.715 174.700 -0.659 0.000 1.035 241 T CA 0.475 62.511 62.100 -0.105 0.000 0.941 241 T CB -0.600 68.231 68.868 -0.062 0.000 1.026 241 T HN 1.404 nan 8.240 nan 0.000 0.533 242 S N -0.291 114.912 115.700 -0.829 0.000 2.611 242 S HA 0.805 5.275 4.470 0.000 0.000 0.268 242 S C -1.614 172.624 174.600 -0.603 0.000 1.156 242 S CA -0.797 56.761 58.200 -1.071 0.000 0.817 242 S CB 1.402 64.298 63.200 -0.508 0.000 1.122 242 S HN 0.922 nan 8.310 nan 0.000 0.466 243 A N 0.636 123.208 122.820 -0.413 0.000 2.488 243 A HA 0.741 5.061 4.320 0.000 0.000 0.298 243 A C -1.202 176.251 177.584 -0.219 0.000 1.044 243 A CA -0.749 51.194 52.037 -0.157 0.000 0.693 243 A CB 1.576 20.609 19.000 0.055 0.000 1.272 243 A HN 1.193 nan 8.150 nan 0.000 0.402 244 V N 2.269 121.967 119.914 -0.360 0.000 2.407 244 V HA 0.528 4.648 4.120 0.000 0.000 0.278 244 V C -0.284 175.437 176.094 -0.623 0.000 1.037 244 V CA -0.402 61.562 62.300 -0.560 0.000 0.900 244 V CB 1.248 32.543 31.823 -0.881 0.000 0.983 244 V HN 0.653 nan 8.190 nan 0.000 0.459 245 V N 3.981 123.682 119.914 -0.355 0.000 2.531 245 V HA 0.295 4.415 4.120 0.000 0.000 0.301 245 V C 0.965 176.980 176.094 -0.130 0.000 1.034 245 V CA 0.147 62.333 62.300 -0.190 0.000 0.865 245 V CB 1.724 33.489 31.823 -0.095 0.000 0.995 245 V HN 0.974 nan 8.190 nan 0.000 0.424 246 S N 2.569 118.232 115.700 -0.061 0.000 2.395 246 S HA 0.025 4.495 4.470 0.000 0.000 0.225 246 S C 0.676 175.104 174.600 -0.288 0.000 1.027 246 S CA 0.592 58.717 58.200 -0.125 0.000 0.965 246 S CB -0.163 62.968 63.200 -0.116 0.000 0.812 246 S HN 0.759 nan 8.310 nan 0.000 0.482 247 H N 1.817 120.836 119.070 -0.085 0.000 2.488 247 H HA 0.316 4.872 4.556 0.000 0.000 0.322 247 H C 0.079 175.378 175.328 -0.048 0.000 1.078 247 H CA -0.461 55.532 56.048 -0.091 0.000 1.260 247 H CB 1.374 31.091 29.762 -0.074 0.000 1.425 247 H HN 0.231 nan 8.280 nan 0.000 0.471 248 D N 1.733 122.166 120.400 0.054 0.000 2.116 248 D HA -0.172 4.468 4.640 0.000 0.000 0.193 248 D C 2.059 178.419 176.300 0.100 0.000 0.998 248 D CA 2.241 56.280 54.000 0.064 0.000 0.836 248 D CB -0.270 40.572 40.800 0.069 0.000 0.951 248 D HN 0.680 nan 8.370 nan 0.000 0.449 249 T N -0.712 113.917 114.554 0.125 0.000 2.699 249 T HA -0.153 4.197 4.350 0.000 0.000 0.268 249 T C 2.231 177.024 174.700 0.156 0.000 1.036 249 T CA 1.472 63.667 62.100 0.158 0.000 1.147 249 T CB -0.834 68.121 68.868 0.145 0.000 0.862 249 T HN 0.014 nan 8.240 nan 0.000 0.446 250 V N 2.089 122.062 119.914 0.099 0.000 2.427 250 V HA 0.014 4.134 4.120 0.000 0.000 0.248 250 V C 3.254 179.343 176.094 -0.007 0.000 1.051 250 V CA 1.435 63.752 62.300 0.029 0.000 1.048 250 V CB -1.392 30.442 31.823 0.017 0.000 0.666 250 V HN 0.704 nan 8.190 nan 0.000 0.456 251 A N -0.197 122.634 122.820 0.018 0.000 1.930 251 A HA -0.130 4.190 4.320 0.000 0.000 0.217 251 A C 2.387 179.978 177.584 0.012 0.000 1.175 251 A CA 1.850 53.889 52.037 0.002 0.000 0.627 251 A CB -0.593 18.410 19.000 0.006 0.000 0.815 251 A HN 0.325 nan 8.150 nan 0.000 0.443 252 V N -0.038 119.914 119.914 0.062 0.000 2.295 252 V HA -0.198 3.922 4.120 0.000 0.000 0.246 252 V C 2.823 178.934 176.094 0.028 0.000 1.049 252 V CA 2.028 64.393 62.300 0.108 0.000 1.024 252 V CB -1.433 30.524 31.823 0.223 0.000 0.648 252 V HN 0.604 nan 8.190 nan 0.000 0.447 253 G N -0.266 108.461 108.800 -0.122 0.000 2.418 253 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 253 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 253 G C 1.592 176.299 174.900 -0.322 0.000 1.158 253 G CA 1.140 45.914 45.100 -0.544 0.000 0.771 253 G HN 0.451 nan 8.290 nan 0.000 0.545 254 L N 0.019 121.122 121.223 -0.201 0.000 2.083 254 L HA 0.088 4.428 4.340 0.000 0.000 0.209 254 L C 2.496 179.270 176.870 -0.161 0.000 1.083 254 L CA 1.421 56.150 54.840 -0.185 0.000 0.752 254 L CB -0.437 41.538 42.059 -0.140 0.000 0.899 254 L HN 0.198 nan 8.230 nan 0.000 0.433 255 L N -0.974 120.194 121.223 -0.091 0.000 1.994 255 L HA -0.171 4.169 4.340 0.000 0.000 0.208 255 L C 2.761 179.596 176.870 -0.059 0.000 1.071 255 L CA 2.159 56.968 54.840 -0.052 0.000 0.745 255 L CB -1.103 40.957 42.059 0.002 0.000 0.892 255 L HN 0.487 nan 8.230 nan 0.000 0.431 256 S N -0.626 115.044 115.700 -0.051 0.000 2.374 256 S HA -0.246 4.224 4.470 0.000 0.000 0.227 256 S C 2.117 176.674 174.600 -0.070 0.000 1.037 256 S CA 1.596 59.778 58.200 -0.030 0.000 1.024 256 S CB -0.570 62.624 63.200 -0.010 0.000 0.861 256 S HN 0.635 nan 8.310 nan 0.000 0.456 257 A N 0.610 123.351 122.820 -0.132 0.000 1.929 257 A HA 0.113 4.433 4.320 0.000 0.000 0.216 257 A C 2.173 179.671 177.584 -0.143 0.000 1.176 257 A CA 1.646 53.599 52.037 -0.140 0.000 0.628 257 A CB -0.650 18.242 19.000 -0.181 0.000 0.816 257 A HN 0.565 nan 8.150 nan 0.000 0.444 258 M N -0.879 118.615 119.600 -0.178 0.000 2.132 258 M HA -0.039 4.442 4.480 0.000 0.000 0.263 258 M C 2.019 178.253 176.300 -0.110 0.000 1.065 258 M CA 1.396 56.573 55.300 -0.204 0.000 1.122 258 M CB -0.604 31.821 32.600 -0.291 0.000 1.365 258 M HN 0.294 nan 8.290 nan 0.000 0.411 259 M N -0.378 119.183 119.600 -0.065 0.000 2.099 259 M HA -0.177 4.303 4.480 0.000 0.000 0.262 259 M C 1.606 177.896 176.300 -0.017 0.000 1.067 259 M CA 1.527 56.816 55.300 -0.018 0.000 1.124 259 M CB -1.616 30.994 32.600 0.018 0.000 1.353 259 M HN 0.174 nan 8.290 nan 0.000 0.410 260 D N 0.478 120.861 120.400 -0.028 0.000 2.218 260 D HA -0.122 4.519 4.640 0.000 0.000 0.204 260 D C 1.774 178.055 176.300 -0.032 0.000 0.976 260 D CA 1.033 55.020 54.000 -0.023 0.000 0.853 260 D CB -0.157 40.626 40.800 -0.028 0.000 0.939 260 D HN 0.403 nan 8.370 nan 0.000 0.481 261 K N -0.473 119.896 120.400 -0.052 0.000 2.486 261 K HA 0.098 4.418 4.320 0.000 0.000 0.194 261 K C 1.150 177.727 176.600 -0.037 0.000 1.033 261 K CA 0.532 56.787 56.287 -0.053 0.000 1.004 261 K CB 0.446 32.898 32.500 -0.081 0.000 0.798 261 K HN 0.139 nan 8.250 nan 0.000 0.495 262 G N 1.197 109.980 108.800 -0.027 0.000 2.143 262 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 262 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 262 G C 0.097 174.990 174.900 -0.012 0.000 0.981 262 G CA -0.062 45.031 45.100 -0.012 0.000 0.665 262 G HN 0.109 nan 8.290 nan 0.000 0.528 263 V N 0.939 120.835 119.914 -0.030 0.000 2.572 263 V HA 0.250 4.371 4.120 0.000 0.000 0.291 263 V C 0.986 177.083 176.094 0.005 0.000 1.039 263 V CA 0.114 62.400 62.300 -0.023 0.000 1.055 263 V CB 1.180 32.959 31.823 -0.074 0.000 0.969 263 V HN 0.352 nan 8.190 nan 0.000 0.482 264 K N 4.000 124.416 120.400 0.027 0.000 2.349 264 K HA 0.462 4.782 4.320 0.000 0.000 0.288 264 K C -0.811 175.819 176.600 0.051 0.000 1.058 264 K CA -0.234 56.073 56.287 0.033 0.000 0.953 264 K CB 1.118 33.635 32.500 0.029 0.000 0.997 264 K HN 0.458 nan 8.250 nan 0.000 0.477 265 V N 5.657 125.592 119.914 0.034 0.000 2.448 265 V HA 0.212 4.332 4.120 0.000 0.000 0.295 265 V C -1.591 174.494 176.094 -0.014 0.000 1.025 265 V CA -1.383 60.938 62.300 0.035 0.000 0.859 265 V CB 1.720 33.565 31.823 0.037 0.000 0.988 265 V HN 0.755 nan 8.190 nan 0.000 0.431 266 P HA 0.157 nan 4.420 nan 0.000 0.261 266 P C 0.754 178.054 177.300 -0.000 0.000 1.268 266 P CA 0.088 63.184 63.100 -0.008 0.000 0.833 266 P CB 0.802 32.483 31.700 -0.033 0.000 1.231 267 E N 0.902 121.108 120.200 0.009 0.000 2.033 267 E HA -0.170 4.180 4.350 0.000 0.000 0.199 267 E C 1.362 177.975 176.600 0.021 0.000 1.011 267 E CA 1.740 58.146 56.400 0.010 0.000 0.815 267 E CB -0.364 29.345 29.700 0.014 0.000 0.755 267 E HN 0.244 nan 8.360 nan 0.000 0.451 268 D N -2.006 118.424 120.400 0.051 0.000 2.388 268 D HA 0.121 4.762 4.640 0.000 0.000 0.208 268 D C -0.454 175.936 176.300 0.150 0.000 1.035 268 D CA 0.232 54.279 54.000 0.078 0.000 0.875 268 D CB 0.553 41.399 40.800 0.077 0.000 0.984 268 D HN 0.021 nan 8.370 nan 0.000 0.508 269 F N 1.116 121.049 119.950 -0.028 0.000 2.574 269 F HA 0.281 4.808 4.527 0.000 0.000 0.313 269 F C -1.027 174.748 175.800 -0.041 0.000 1.130 269 F CA -0.732 57.248 58.000 -0.034 0.000 0.936 269 F CB 1.906 40.882 39.000 -0.040 0.000 1.219 269 F HN -0.393 nan 8.300 nan 0.000 0.445 270 E N 6.036 125.992 120.200 -0.406 0.000 2.195 270 E HA 0.642 4.992 4.350 0.000 0.000 0.271 270 E C -1.193 175.248 176.600 -0.265 0.000 0.923 270 E CA -0.837 55.423 56.400 -0.232 0.000 0.790 270 E CB 2.897 32.471 29.700 -0.211 0.000 1.155 270 E HN 0.471 nan 8.360 nan 0.000 0.402 271 I N 3.125 123.654 120.570 -0.067 0.000 2.533 271 I HA 0.407 4.577 4.170 0.000 0.000 0.290 271 I C -0.728 175.356 176.117 -0.056 0.000 1.056 271 I CA -0.642 60.639 61.300 -0.031 0.000 1.057 271 I CB 1.639 39.685 38.000 0.077 0.000 1.240 271 I HN 0.330 nan 8.210 nan 0.000 0.423 272 I N 4.272 124.789 120.570 -0.089 0.000 2.406 272 I HA 0.311 4.481 4.170 0.000 0.000 0.290 272 I C 0.159 176.220 176.117 -0.093 0.000 0.999 272 I CA -0.276 60.975 61.300 -0.083 0.000 1.124 272 I CB 2.024 39.964 38.000 -0.099 0.000 1.289 272 I HN 0.520 nan 8.210 nan 0.000 0.441 273 S N 3.247 118.913 115.700 -0.058 0.000 2.693 273 S HA 0.503 4.973 4.470 0.000 0.000 0.276 273 S C 1.045 175.605 174.600 -0.067 0.000 1.192 273 S CA -0.108 58.059 58.200 -0.055 0.000 0.994 273 S CB 1.469 64.659 63.200 -0.016 0.000 1.012 273 S HN 0.808 nan 8.310 nan 0.000 0.550 274 G N 0.109 108.865 108.800 -0.072 0.000 2.986 274 G HA2 0.463 4.423 3.960 0.000 0.000 0.213 274 G HA3 0.463 4.423 3.960 0.000 0.000 0.213 274 G C 0.662 175.530 174.900 -0.053 0.000 1.156 274 G CA 0.506 45.561 45.100 -0.075 0.000 0.763 274 G HN 0.869 nan 8.290 nan 0.000 0.547 275 A N -0.372 122.431 122.820 -0.027 0.000 1.895 275 A HA 0.450 4.770 4.320 0.000 0.000 0.198 275 A C 0.568 178.162 177.584 0.016 0.000 1.709 275 A CA 0.705 52.765 52.037 0.038 0.000 1.194 275 A CB 0.184 19.271 19.000 0.146 0.000 1.260 275 A HN 0.490 nan 8.150 nan 0.000 0.441 276 N N -0.531 118.177 118.700 0.014 0.000 3.585 276 N HA -0.115 4.625 4.740 0.000 0.000 0.280 276 N C -0.884 174.668 175.510 0.071 0.000 1.982 276 N CA 0.969 54.033 53.050 0.024 0.000 2.260 276 N CB -0.878 37.577 38.487 -0.054 0.000 0.635 276 N HN 0.389 nan 8.380 nan 0.000 0.546 277 S N 3.478 119.236 115.700 0.096 0.000 2.618 277 S HA 0.627 5.097 4.470 0.000 0.000 0.277 277 S C -1.891 172.787 174.600 0.130 0.000 1.138 277 S CA -0.813 57.454 58.200 0.112 0.000 0.844 277 S CB 2.120 65.395 63.200 0.125 0.000 1.127 277 S HN 0.382 nan 8.310 nan 0.000 0.474 278 P HA -0.145 nan 4.420 nan 0.000 0.217 278 P C 1.440 178.888 177.300 0.246 0.000 1.151 278 P CA 1.170 64.390 63.100 0.199 0.000 0.849 278 P CB -0.352 31.437 31.700 0.147 0.000 0.787 279 I N -2.728 117.945 120.570 0.171 0.000 2.394 279 I HA -0.160 4.011 4.170 0.000 0.000 0.251 279 I C 1.947 178.161 176.117 0.163 0.000 1.136 279 I CA 2.167 63.566 61.300 0.165 0.000 1.425 279 I CB -1.642 36.428 38.000 0.116 0.000 1.079 279 I HN -0.020 nan 8.210 nan 0.000 0.425 280 T N -1.580 113.052 114.554 0.130 0.000 2.995 280 T HA -0.175 4.175 4.350 0.000 0.000 0.269 280 T C 1.898 176.633 174.700 0.060 0.000 1.091 280 T CA 1.297 63.452 62.100 0.091 0.000 1.128 280 T CB -0.368 68.544 68.868 0.072 0.000 0.891 280 T HN 0.591 nan 8.240 nan 0.000 0.492 281 Q N -0.657 119.175 119.800 0.052 0.000 2.378 281 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 281 Q C 0.335 176.140 176.000 -0.326 0.000 0.954 281 Q CA 0.749 56.468 55.803 -0.141 0.000 0.901 281 Q CB 0.049 28.666 28.738 -0.201 0.000 0.981 281 Q HN 0.791 nan 8.270 nan 0.000 0.483 282 Y N -0.262 120.079 120.300 0.069 0.000 2.706 282 Y HA 0.185 4.735 4.550 0.000 0.000 0.255 282 Y C 0.110 176.063 175.900 0.088 0.000 1.163 282 Y CA -0.528 57.616 58.100 0.073 0.000 1.174 282 Y CB 0.916 39.411 38.460 0.059 0.000 1.200 282 Y HN 0.019 nan 8.280 nan 0.000 0.544 283 T N -2.718 111.939 114.554 0.172 0.000 2.881 283 T HA 0.328 4.678 4.350 0.000 0.000 0.278 283 T C -1.154 173.652 174.700 0.177 0.000 0.982 283 T CA -0.557 61.641 62.100 0.163 0.000 0.989 283 T CB 1.779 70.718 68.868 0.118 0.000 1.058 283 T HN 0.149 nan 8.240 nan 0.000 0.529 284 Y N 2.142 122.475 120.300 0.055 0.000 2.327 284 Y HA 0.433 4.983 4.550 0.000 0.000 0.325 284 Y C -2.459 173.460 175.900 0.031 0.000 0.999 284 Y CA -2.325 55.798 58.100 0.037 0.000 1.195 284 Y CB 1.488 39.971 38.460 0.038 0.000 1.132 284 Y HN 0.579 nan 8.280 nan 0.000 0.455 285 P HA 0.111 nan 4.420 nan 0.000 0.271 285 P C -0.355 176.824 177.300 -0.201 0.000 1.218 285 P CA -0.180 62.610 63.100 -0.516 0.000 0.780 285 P CB 0.912 32.397 31.700 -0.359 0.000 0.901 286 T N 0.355 114.803 114.554 -0.176 0.000 2.937 286 T HA 0.167 4.517 4.350 0.000 0.000 0.316 286 T C 0.464 175.130 174.700 -0.057 0.000 1.079 286 T CA -0.496 61.558 62.100 -0.076 0.000 1.131 286 T CB 0.065 68.884 68.868 -0.082 0.000 1.000 286 T HN 0.256 nan 8.240 nan 0.000 0.549 287 L N 3.036 124.248 121.223 -0.018 0.000 2.260 287 L HA 0.248 4.589 4.340 0.000 0.000 0.289 287 L C 0.878 177.755 176.870 0.011 0.000 1.057 287 L CA -0.697 54.142 54.840 -0.002 0.000 0.811 287 L CB 0.928 42.999 42.059 0.020 0.000 1.184 287 L HN 0.852 nan 8.230 nan 0.000 0.429 288 T N 2.120 116.676 114.554 0.003 0.000 2.908 288 T HA 0.091 4.442 4.350 0.000 0.000 0.301 288 T C 0.125 174.836 174.700 0.017 0.000 1.019 288 T CA 0.405 62.518 62.100 0.021 0.000 1.152 288 T CB 0.588 69.456 68.868 0.001 0.000 0.966 288 T HN 0.566 nan 8.240 nan 0.000 0.540 289 S N 1.833 117.555 115.700 0.037 0.000 2.541 289 S HA 0.485 4.955 4.470 0.000 0.000 0.271 289 S C -0.551 174.024 174.600 -0.042 0.000 1.133 289 S CA -0.835 57.363 58.200 -0.004 0.000 0.876 289 S CB 1.130 64.332 63.200 0.004 0.000 1.105 289 S HN 0.460 nan 8.310 nan 0.000 0.470 290 V N 4.105 123.980 119.914 -0.065 0.000 2.585 290 V HA 0.214 4.334 4.120 0.000 0.000 0.296 290 V C 0.440 176.433 176.094 -0.169 0.000 1.035 290 V CA -0.254 61.991 62.300 -0.092 0.000 1.084 290 V CB 0.491 32.251 31.823 -0.104 0.000 0.953 290 V HN 0.815 nan 8.190 nan 0.000 0.483 291 N N 4.218 122.750 118.700 -0.280 0.000 2.527 291 N HA 0.230 4.970 4.740 0.000 0.000 0.236 291 N C -0.360 175.055 175.510 -0.158 0.000 0.999 291 N CA -0.252 52.563 53.050 -0.392 0.000 0.935 291 N CB 0.630 38.517 38.487 -1.000 0.000 1.132 291 N HN 0.724 nan 8.380 nan 0.000 0.511 292 Q N 3.242 122.994 119.800 -0.080 0.000 2.267 292 Q HA 0.274 4.614 4.340 0.000 0.000 0.255 292 Q C -2.038 173.943 176.000 -0.032 0.000 0.923 292 Q CA -1.782 54.006 55.803 -0.025 0.000 0.925 292 Q CB 1.268 30.024 28.738 0.030 0.000 1.195 292 Q HN 0.505 nan 8.270 nan 0.000 0.417 293 P HA 0.054 nan 4.420 nan 0.000 0.247 293 P C 0.126 177.431 177.300 0.008 0.000 1.756 293 P CA 0.122 63.230 63.100 0.015 0.000 1.117 293 P CB 0.132 31.853 31.700 0.036 0.000 1.869 294 L N 1.292 122.501 121.223 -0.023 0.000 2.046 294 L HA -0.206 4.134 4.340 0.000 0.000 0.208 294 L C 2.394 179.248 176.870 -0.026 0.000 1.077 294 L CA 1.619 56.401 54.840 -0.098 0.000 0.747 294 L CB -1.099 40.851 42.059 -0.182 0.000 0.896 294 L HN 0.183 nan 8.230 nan 0.000 0.432 295 Y N 1.362 121.631 120.300 -0.051 0.000 2.128 295 Y HA -0.312 4.239 4.550 0.000 0.000 0.284 295 Y C 2.375 178.267 175.900 -0.015 0.000 1.154 295 Y CA 1.952 60.036 58.100 -0.025 0.000 1.149 295 Y CB -0.163 38.291 38.460 -0.010 0.000 0.976 295 Y HN 0.227 nan 8.280 nan 0.000 0.505 296 D N 0.081 120.552 120.400 0.119 0.000 2.144 296 D HA -0.162 4.478 4.640 0.000 0.000 0.200 296 D C 2.345 178.627 176.300 -0.030 0.000 0.978 296 D CA 1.284 55.315 54.000 0.051 0.000 0.833 296 D CB -0.396 40.463 40.800 0.098 0.000 0.961 296 D HN 0.413 nan 8.370 nan 0.000 0.470 297 L N 0.710 121.914 121.223 -0.032 0.000 2.043 297 L HA -0.155 4.186 4.340 0.000 0.000 0.212 297 L C 2.568 179.406 176.870 -0.053 0.000 1.075 297 L CA 1.612 56.434 54.840 -0.031 0.000 0.752 297 L CB -0.753 41.288 42.059 -0.031 0.000 0.891 297 L HN 0.103 nan 8.230 nan 0.000 0.432 298 G N -0.825 107.905 108.800 -0.117 0.000 2.394 298 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 298 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 298 G C 1.780 176.587 174.900 -0.154 0.000 1.176 298 G CA 0.712 45.731 45.100 -0.135 0.000 0.786 298 G HN 0.458 nan 8.290 nan 0.000 0.533 299 A N 0.202 122.868 122.820 -0.256 0.000 1.883 299 A HA 0.031 4.351 4.320 0.000 0.000 0.217 299 A C 2.594 180.144 177.584 -0.057 0.000 1.186 299 A CA 1.947 53.872 52.037 -0.187 0.000 0.624 299 A CB -0.740 18.131 19.000 -0.215 0.000 0.822 299 A HN 0.266 nan 8.150 nan 0.000 0.444 300 V N -0.276 119.617 119.914 -0.035 0.000 2.427 300 V HA -0.217 3.903 4.120 0.000 0.000 0.248 300 V C 3.012 179.117 176.094 0.018 0.000 1.051 300 V CA 1.844 64.147 62.300 0.005 0.000 1.048 300 V CB -1.106 30.724 31.823 0.012 0.000 0.666 300 V HN 0.625 nan 8.190 nan 0.000 0.456 301 A N -0.731 122.096 122.820 0.012 0.000 1.930 301 A HA -0.226 4.095 4.320 0.000 0.000 0.217 301 A C 2.121 179.731 177.584 0.042 0.000 1.175 301 A CA 2.210 54.266 52.037 0.032 0.000 0.627 301 A CB -0.473 18.549 19.000 0.037 0.000 0.815 301 A HN 0.454 nan 8.150 nan 0.000 0.443 302 M N -0.316 119.305 119.600 0.035 0.000 2.254 302 M HA 0.022 4.502 4.480 0.000 0.000 0.265 302 M C 1.980 178.340 176.300 0.101 0.000 1.066 302 M CA 1.255 56.597 55.300 0.069 0.000 1.123 302 M CB -0.453 32.181 32.600 0.056 0.000 1.388 302 M HN 0.363 nan 8.290 nan 0.000 0.425 303 R N -0.704 119.847 120.500 0.084 0.000 2.096 303 R HA -0.142 4.198 4.340 0.000 0.000 0.235 303 R C 2.109 178.454 176.300 0.075 0.000 1.127 303 R CA 1.577 57.738 56.100 0.102 0.000 0.968 303 R CB -0.812 29.538 30.300 0.082 0.000 0.861 303 R HN 0.351 nan 8.270 nan 0.000 0.440 304 L N 0.761 122.018 121.223 0.057 0.000 2.056 304 L HA -0.128 4.212 4.340 0.000 0.000 0.207 304 L C 2.097 178.992 176.870 0.041 0.000 1.078 304 L CA 1.325 56.191 54.840 0.043 0.000 0.749 304 L CB -0.399 41.684 42.059 0.040 0.000 0.901 304 L HN 0.092 nan 8.230 nan 0.000 0.433 305 L N -0.942 120.311 121.223 0.050 0.000 2.046 305 L HA -0.181 4.159 4.340 0.000 0.000 0.208 305 L C 2.337 179.228 176.870 0.035 0.000 1.077 305 L CA 2.348 57.213 54.840 0.042 0.000 0.747 305 L CB -1.059 41.031 42.059 0.052 0.000 0.896 305 L HN 0.321 nan 8.230 nan 0.000 0.432 306 T N -0.218 114.380 114.554 0.074 0.000 2.699 306 T HA -0.230 4.120 4.350 0.000 0.000 0.268 306 T C 1.870 176.568 174.700 -0.004 0.000 1.036 306 T CA 1.856 63.996 62.100 0.066 0.000 1.147 306 T CB -0.181 68.740 68.868 0.088 0.000 0.862 306 T HN 0.392 nan 8.240 nan 0.000 0.446 307 K N 0.654 121.056 120.400 0.003 0.000 2.025 307 K HA 0.040 4.360 4.320 0.000 0.000 0.207 307 K C 2.349 178.941 176.600 -0.014 0.000 1.049 307 K CA 0.996 57.278 56.287 -0.009 0.000 0.933 307 K CB -0.442 32.061 32.500 0.005 0.000 0.714 307 K HN 0.307 nan 8.250 nan 0.000 0.438 308 L N 0.696 121.915 121.223 -0.007 0.000 2.046 308 L HA -0.167 4.174 4.340 0.000 0.000 0.208 308 L C 2.579 179.432 176.870 -0.028 0.000 1.077 308 L CA 1.263 56.096 54.840 -0.012 0.000 0.747 308 L CB -0.372 41.685 42.059 -0.003 0.000 0.896 308 L HN 0.221 nan 8.230 nan 0.000 0.432 309 M N -0.772 118.802 119.600 -0.044 0.000 2.374 309 M HA -0.158 4.323 4.480 0.000 0.000 0.264 309 M C 1.632 177.887 176.300 -0.075 0.000 1.067 309 M CA 1.375 56.630 55.300 -0.076 0.000 1.103 309 M CB -0.116 32.407 32.600 -0.129 0.000 1.402 309 M HN 0.257 nan 8.290 nan 0.000 0.444 310 L N -0.255 120.933 121.223 -0.059 0.000 2.611 310 L HA 0.081 4.421 4.340 0.000 0.000 0.229 310 L C 0.157 177.006 176.870 -0.035 0.000 1.137 310 L CA -0.070 54.740 54.840 -0.051 0.000 0.901 310 L CB -0.285 41.742 42.059 -0.052 0.000 1.098 310 L HN 0.203 nan 8.230 nan 0.000 0.456 311 K N 1.090 121.471 120.400 -0.031 0.000 3.257 311 K HA -0.197 4.123 4.320 0.000 0.000 0.270 311 K C -0.366 176.224 176.600 -0.017 0.000 0.984 311 K CA 0.606 56.880 56.287 -0.022 0.000 0.739 311 K CB -1.238 31.249 32.500 -0.021 0.000 1.351 311 K HN 0.458 nan 8.250 nan 0.000 0.463 312 E N 0.617 120.808 120.200 -0.015 0.000 2.214 312 E HA 0.144 4.494 4.350 0.000 0.000 0.274 312 E C -0.334 176.263 176.600 -0.005 0.000 0.977 312 E CA -0.990 55.404 56.400 -0.010 0.000 0.827 312 E CB 1.138 30.832 29.700 -0.011 0.000 1.130 312 E HN 0.146 nan 8.360 nan 0.000 0.394 313 D N 1.562 121.961 120.400 -0.003 0.000 2.414 313 D HA 0.044 4.684 4.640 0.000 0.000 0.242 313 D C -1.037 175.265 176.300 0.003 0.000 1.129 313 D CA 0.081 54.081 54.000 -0.000 0.000 0.885 313 D CB 1.018 41.819 40.800 0.000 0.000 1.198 313 D HN 0.015 nan 8.370 nan 0.000 0.437 314 V N 4.892 124.809 119.914 0.005 0.000 2.305 314 V HA 0.012 4.132 4.120 0.000 0.000 0.275 314 V C 0.688 176.787 176.094 0.008 0.000 1.020 314 V CA -0.605 61.700 62.300 0.008 0.000 0.811 314 V CB 1.174 33.004 31.823 0.010 0.000 1.031 314 V HN 0.536 nan 8.190 nan 0.000 0.439 315 E N 2.411 122.616 120.200 0.008 0.000 2.209 315 E HA -0.180 4.170 4.350 0.000 0.000 0.196 315 E C 0.806 177.411 176.600 0.009 0.000 0.993 315 E CA 0.968 57.372 56.400 0.007 0.000 0.819 315 E CB 0.065 29.769 29.700 0.007 0.000 0.745 315 E HN 0.708 nan 8.360 nan 0.000 0.477 316 Q N 0.322 120.129 119.800 0.011 0.000 2.275 316 Q HA 0.181 4.521 4.340 0.000 0.000 0.258 316 Q C -0.777 175.234 176.000 0.018 0.000 0.960 316 Q CA -0.344 55.467 55.803 0.013 0.000 0.801 316 Q CB 0.834 29.579 28.738 0.013 0.000 1.302 316 Q HN 0.218 nan 8.270 nan 0.000 0.433 317 N N 2.297 121.008 118.700 0.019 0.000 2.299 317 N HA -0.019 4.721 4.740 0.000 0.000 0.187 317 N C -0.465 175.064 175.510 0.031 0.000 1.099 317 N CA 0.174 53.239 53.050 0.025 0.000 0.867 317 N CB 0.667 39.168 38.487 0.022 0.000 0.974 317 N HN 0.418 nan 8.380 nan 0.000 0.477 318 Q N 1.481 121.299 119.800 0.030 0.000 2.563 318 Q HA 0.361 4.701 4.340 0.000 0.000 0.232 318 Q C -0.455 175.565 176.000 0.033 0.000 1.106 318 Q CA -0.113 55.712 55.803 0.037 0.000 0.913 318 Q CB 1.317 30.076 28.738 0.035 0.000 1.175 318 Q HN 0.343 nan 8.270 nan 0.000 0.540 319 L N 1.084 122.328 121.223 0.036 0.000 2.357 319 L HA 0.576 4.916 4.340 0.000 0.000 0.273 319 L C 0.060 176.944 176.870 0.024 0.000 1.080 319 L CA -0.981 53.876 54.840 0.028 0.000 0.803 319 L CB 1.184 43.260 42.059 0.029 0.000 1.174 319 L HN 0.064 nan 8.230 nan 0.000 0.443 320 V N 4.207 124.129 119.914 0.012 0.000 2.482 320 V HA 0.391 4.511 4.120 0.000 0.000 0.295 320 V C 0.028 176.121 176.094 -0.001 0.000 1.026 320 V CA -0.411 61.888 62.300 -0.001 0.000 0.856 320 V CB 1.857 33.678 31.823 -0.003 0.000 1.001 320 V HN 0.519 nan 8.190 nan 0.000 0.424 321 L N 3.073 124.293 121.223 -0.005 0.000 2.360 321 L HA 0.593 4.933 4.340 0.000 0.000 0.271 321 L C 0.038 176.915 176.870 0.011 0.000 1.057 321 L CA -0.799 54.043 54.840 0.004 0.000 0.803 321 L CB 1.205 43.268 42.059 0.007 0.000 1.207 321 L HN 0.505 nan 8.230 nan 0.000 0.445 322 D N 0.420 120.823 120.400 0.005 0.000 2.362 322 D HA 0.186 4.827 4.640 0.000 0.000 0.242 322 D C -0.171 176.137 176.300 0.013 0.000 1.132 322 D CA 0.154 54.142 54.000 -0.020 0.000 0.907 322 D CB 0.823 41.596 40.800 -0.046 0.000 1.195 322 D HN 0.518 nan 8.370 nan 0.000 0.429 323 H N -1.455 117.593 119.070 -0.037 0.000 2.824 323 H HA 0.657 5.214 4.556 0.000 0.000 0.345 323 H C -0.674 174.626 175.328 -0.047 0.000 1.252 323 H CA -0.718 55.294 56.048 -0.061 0.000 1.246 323 H CB 1.989 31.706 29.762 -0.074 0.000 1.908 323 H HN 0.329 nan 8.280 nan 0.000 0.601 324 E N -0.018 120.195 120.200 0.021 0.000 2.459 324 E HA 0.494 4.844 4.350 0.000 0.000 0.275 324 E C -0.931 175.697 176.600 0.047 0.000 0.987 324 E CA -0.988 55.411 56.400 -0.002 0.000 0.828 324 E CB 3.087 32.819 29.700 0.053 0.000 1.428 324 E HN 0.421 nan 8.360 nan 0.000 0.457 325 I N 1.915 122.546 120.570 0.101 0.000 2.410 325 I HA 0.259 4.429 4.170 0.000 0.000 0.286 325 I C -1.140 175.148 176.117 0.285 0.000 1.009 325 I CA -0.609 60.754 61.300 0.105 0.000 1.111 325 I CB 0.803 38.868 38.000 0.108 0.000 1.262 325 I HN 0.252 nan 8.210 nan 0.000 0.443 326 F N 4.255 124.220 119.950 0.025 0.000 2.375 326 F HA 0.303 4.830 4.527 0.000 0.000 0.362 326 F C 0.848 176.643 175.800 -0.009 0.000 1.129 326 F CA -0.829 57.174 58.000 0.005 0.000 1.154 326 F CB 0.895 39.897 39.000 0.002 0.000 1.205 326 F HN 0.285 nan 8.300 nan 0.000 0.513 327 S N 5.369 121.160 115.700 0.152 0.000 2.499 327 S HA 0.631 5.101 4.470 0.000 0.000 0.275 327 S C 0.501 175.115 174.600 0.024 0.000 1.257 327 S CA -0.504 57.733 58.200 0.062 0.000 1.050 327 S CB 1.107 64.326 63.200 0.031 0.000 0.937 327 S HN 0.575 nan 8.310 nan 0.000 0.490 328 R N 1.275 121.779 120.500 0.007 0.000 3.288 328 R HA 0.480 4.820 4.340 0.000 0.000 0.245 328 R C 0.732 177.006 176.300 -0.044 0.000 1.436 328 R CA -1.053 55.033 56.100 -0.023 0.000 1.036 328 R CB 0.311 30.598 30.300 -0.021 0.000 1.500 328 R HN 0.320 nan 8.270 nan 0.000 0.493 329 R N 0.831 121.287 120.500 -0.073 0.000 2.276 329 R HA -0.014 4.326 4.340 0.000 0.000 0.203 329 R C 1.463 177.706 176.300 -0.095 0.000 1.017 329 R CA 1.133 57.171 56.100 -0.103 0.000 1.010 329 R CB -0.073 30.120 30.300 -0.178 0.000 0.900 329 R HN 0.566 nan 8.270 nan 0.000 0.469 330 S N -0.198 115.460 115.700 -0.070 0.000 2.631 330 S HA 0.003 4.473 4.470 0.000 0.000 0.217 330 S C 0.653 175.228 174.600 -0.042 0.000 0.958 330 S CA -0.195 57.976 58.200 -0.047 0.000 0.920 330 S CB -0.090 63.094 63.200 -0.027 0.000 0.776 330 S HN 0.244 nan 8.310 nan 0.000 0.517 331 T N -1.692 112.834 114.554 -0.046 0.000 2.883 331 T HA 0.583 4.933 4.350 0.000 0.000 0.296 331 T C -0.736 173.938 174.700 -0.043 0.000 1.117 331 T CA -1.105 60.965 62.100 -0.050 0.000 1.006 331 T CB 1.612 70.452 68.868 -0.046 0.000 1.191 331 T HN 0.121 nan 8.240 nan 0.000 0.508 332 K N 0.000 120.374 120.400 -0.044 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 332 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543