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 2cdm_1_C DATA FIRST_RESID 2 DATA SEQUENCE LSHXVLTRQD IGRAASFYXX XXXXXXXXXX XASEWQGKGA EELGLSGEVD DATA SEQUENCE SKRFRELLAG NIGEGHRIXR SATRQDSKER IGLDLTFSAP KSVSLQALVA DATA SEQUENCE GDAEIIKAHD RAVARTLEQA EARAQARQKI QGKTRIETTG NLVIGKFRHE DATA SEQUENCE TSRERDPQLH THAVILNXTK RSDGQWRALK NDEIVKATRY LGAVYNAELA DATA SEQUENCE HELQKLGYQL RYGKDGNFDL AHIDRQQIEG FSKRTEQIAE WYAARGLDPN DATA SEQUENCE SVSLEQKQAA KVLSRAKKTS VDREALRAEW QATAKELGID FS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.745 176.870 -0.208 0.000 1.165 2 L CA 0.000 54.634 54.840 -0.343 0.000 0.813 2 L CB 0.000 41.850 42.059 -0.349 0.000 0.961 3 S N 2.189 117.756 115.700 -0.222 0.000 2.621 3 S HA 0.821 5.291 4.470 0.001 0.000 0.302 3 S C -0.605 173.939 174.600 -0.093 0.000 1.093 3 S CA -0.775 57.333 58.200 -0.154 0.000 1.017 3 S CB 2.162 65.281 63.200 -0.135 0.000 1.077 3 S HN 0.783 nan 8.310 nan 0.000 0.517 7 L N 4.996 126.282 121.223 0.105 0.000 2.305 7 L HA 0.818 5.159 4.340 0.001 0.000 0.281 7 L C 0.789 177.693 176.870 0.056 0.000 1.085 7 L CA 0.752 55.646 54.840 0.090 0.000 0.813 7 L CB 1.727 43.863 42.059 0.128 0.000 1.157 7 L HN 0.952 nan 8.230 nan 0.000 0.436 8 T N -0.301 114.273 114.554 0.033 0.000 2.910 8 T HA 0.431 4.781 4.350 0.001 0.000 0.287 8 T C 1.091 175.791 174.700 -0.000 0.000 1.050 8 T CA -0.744 61.366 62.100 0.017 0.000 1.011 8 T CB 1.285 70.162 68.868 0.015 0.000 1.195 8 T HN 0.389 nan 8.240 nan 0.000 0.540 9 R N 0.781 121.277 120.500 -0.006 0.000 2.133 9 R HA -0.178 4.163 4.340 0.001 0.000 0.247 9 R C 2.525 178.811 176.300 -0.025 0.000 1.151 9 R CA 2.531 58.621 56.100 -0.018 0.000 0.971 9 R CB -0.962 29.330 30.300 -0.015 0.000 0.866 9 R HN 0.885 nan 8.270 nan 0.000 0.447 10 Q N -0.938 118.849 119.800 -0.021 0.000 2.500 10 Q HA -0.093 4.248 4.340 0.001 0.000 0.213 10 Q C 0.000 175.975 176.000 -0.041 0.000 0.974 10 Q CA 1.453 57.239 55.803 -0.028 0.000 0.918 10 Q CB 0.181 28.906 28.738 -0.021 0.000 0.980 10 Q HN 0.291 nan 8.270 nan 0.000 0.505 11 D N 0.760 121.134 120.400 -0.042 0.000 2.369 11 D HA 0.101 4.742 4.640 0.001 0.000 0.211 11 D C 1.408 177.653 176.300 -0.093 0.000 1.077 11 D CA -0.117 53.843 54.000 -0.066 0.000 0.842 11 D CB 0.127 40.904 40.800 -0.038 0.000 0.947 11 D HN 0.263 nan 8.370 nan 0.000 0.509 12 I N 0.779 121.305 120.570 -0.073 0.000 2.530 12 I HA -0.160 4.010 4.170 0.001 0.000 0.257 12 I C 1.914 177.975 176.117 -0.093 0.000 1.179 12 I CA 1.034 62.286 61.300 -0.081 0.000 1.440 12 I CB 0.223 38.183 38.000 -0.067 0.000 1.087 12 I HN 0.020 nan 8.210 nan 0.000 0.440 13 G N 0.159 108.900 108.800 -0.098 0.000 2.425 13 G HA2 -0.226 3.735 3.960 0.001 0.000 0.213 13 G HA3 -0.226 3.735 3.960 0.001 0.000 0.213 13 G C 1.734 176.531 174.900 -0.171 0.000 1.201 13 G CA 0.456 45.492 45.100 -0.106 0.000 0.799 13 G HN 0.300 nan 8.290 nan 0.000 0.534 14 R N 0.749 121.121 120.500 -0.214 0.000 2.105 14 R HA -0.034 4.306 4.340 0.001 0.000 0.239 14 R C 2.603 178.498 176.300 -0.676 0.000 1.135 14 R CA 1.543 57.433 56.100 -0.351 0.000 0.967 14 R CB -0.345 29.779 30.300 -0.294 0.000 0.861 14 R HN 0.299 nan 8.270 nan 0.000 0.442 15 A N 0.099 122.587 122.820 -0.554 0.000 2.067 15 A HA 0.106 4.426 4.320 0.001 0.000 0.217 15 A C 2.157 179.605 177.584 -0.226 0.000 1.156 15 A CA 1.039 52.708 52.037 -0.614 0.000 0.683 15 A CB -0.243 18.714 19.000 -0.072 0.000 0.808 15 A HN 0.493 nan 8.150 nan 0.000 0.455 16 A N 0.430 123.160 122.820 -0.150 0.000 1.968 16 A HA -0.031 4.289 4.320 0.001 0.000 0.217 16 A C 2.390 179.924 177.584 -0.084 0.000 1.169 16 A CA 1.845 53.866 52.037 -0.028 0.000 0.638 16 A CB -0.794 18.192 19.000 -0.022 0.000 0.812 16 A HN 0.955 nan 8.150 nan 0.000 0.446 17 S N -0.976 114.608 115.700 -0.194 0.000 2.507 17 S HA -0.041 4.429 4.470 0.001 0.000 0.235 17 S C 1.653 176.189 174.600 -0.107 0.000 0.988 17 S CA 0.705 58.815 58.200 -0.150 0.000 0.944 17 S CB -0.970 62.119 63.200 -0.186 0.000 0.762 17 S HN 0.515 nan 8.310 nan 0.000 0.526 18 F N 0.625 120.432 119.950 -0.237 0.000 2.202 18 F HA -0.002 4.526 4.527 0.001 0.000 0.301 18 F C 1.704 177.180 175.800 -0.541 0.000 1.082 18 F CA 0.538 58.306 58.000 -0.387 0.000 1.313 18 F CB -0.278 38.270 39.000 -0.754 0.000 1.024 18 F HN 0.295 nan 8.300 nan 0.000 0.495 34 S N -0.355 115.221 115.700 -0.205 0.000 2.543 34 S HA 0.659 5.129 4.470 0.001 0.000 0.271 34 S C -1.777 172.609 174.600 -0.356 0.000 1.148 34 S CA -0.052 57.951 58.200 -0.330 0.000 0.914 34 S CB 1.797 64.864 63.200 -0.221 0.000 1.096 34 S HN 0.530 nan 8.310 nan 0.000 0.471 35 E N 2.109 121.999 120.200 -0.516 0.000 2.347 35 E HA 0.413 4.763 4.350 0.001 0.000 0.285 35 E C -1.893 174.475 176.600 -0.387 0.000 0.925 35 E CA -0.351 55.837 56.400 -0.354 0.000 0.779 35 E CB 0.823 30.400 29.700 -0.205 0.000 1.233 35 E HN 0.640 nan 8.360 nan 0.000 0.414 36 W N 2.567 123.783 121.300 -0.140 0.000 2.184 36 W HA 0.446 5.106 4.660 0.001 0.000 0.338 36 W C 0.382 176.857 176.519 -0.073 0.000 1.257 36 W CA -0.082 57.208 57.345 -0.093 0.000 1.243 36 W CB 1.017 30.457 29.460 -0.034 0.000 1.122 36 W HN 0.379 nan 8.180 nan 0.000 0.585 37 Q N 1.220 121.182 119.800 0.270 0.000 2.391 37 Q HA 0.566 4.906 4.340 0.001 0.000 0.279 37 Q C -0.591 175.494 176.000 0.140 0.000 1.028 37 Q CA -0.490 55.397 55.803 0.140 0.000 0.836 37 Q CB 2.278 31.048 28.738 0.053 0.000 1.414 37 Q HN 0.760 nan 8.270 nan 0.000 0.397 38 G N 1.895 110.750 108.800 0.091 0.000 2.453 38 G HA2 -0.101 3.859 3.960 0.001 0.000 0.665 38 G HA3 -0.101 3.859 3.960 0.001 0.000 0.665 38 G C -0.370 174.564 174.900 0.057 0.000 1.411 38 G CA -0.370 44.777 45.100 0.079 0.000 0.889 38 G HN 0.618 nan 8.290 nan 0.000 0.651 39 K N 0.313 120.739 120.400 0.044 0.000 2.147 39 K HA -0.045 4.275 4.320 0.001 0.000 0.205 39 K C 2.634 179.258 176.600 0.041 0.000 1.049 39 K CA 1.503 57.806 56.287 0.028 0.000 0.936 39 K CB -0.058 32.448 32.500 0.009 0.000 0.722 39 K HN 0.661 nan 8.250 nan 0.000 0.446 40 G N 1.246 110.090 108.800 0.072 0.000 2.408 40 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 40 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 40 G C 1.618 176.607 174.900 0.149 0.000 1.150 40 G CA 0.821 46.018 45.100 0.162 0.000 0.776 40 G HN 0.333 nan 8.290 nan 0.000 0.542 41 A N 0.989 123.837 122.820 0.047 0.000 1.898 41 A HA 0.004 4.325 4.320 0.001 0.000 0.216 41 A C 2.152 179.676 177.584 -0.100 0.000 1.181 41 A CA 1.780 53.761 52.037 -0.094 0.000 0.620 41 A CB -0.356 18.599 19.000 -0.074 0.000 0.819 41 A HN 0.425 nan 8.150 nan 0.000 0.442 42 E N -0.629 119.557 120.200 -0.024 0.000 2.110 42 E HA -0.215 4.136 4.350 0.001 0.000 0.193 42 E C 1.876 178.477 176.600 0.002 0.000 0.988 42 E CA 1.278 57.669 56.400 -0.016 0.000 0.804 42 E CB -0.135 29.569 29.700 0.005 0.000 0.745 42 E HN 0.629 nan 8.360 nan 0.000 0.458 43 E N 0.383 120.610 120.200 0.044 0.000 2.333 43 E HA -0.074 4.276 4.350 0.001 0.000 0.198 43 E C 1.336 177.997 176.600 0.101 0.000 1.007 43 E CA 0.552 57.009 56.400 0.094 0.000 0.845 43 E CB 0.160 29.949 29.700 0.148 0.000 0.766 43 E HN 0.184 nan 8.360 nan 0.000 0.507 44 L N -1.589 119.642 121.223 0.013 0.000 2.728 44 L HA 0.291 4.631 4.340 0.001 0.000 0.238 44 L C 1.079 177.870 176.870 -0.130 0.000 1.143 44 L CA 0.169 54.952 54.840 -0.095 0.000 0.937 44 L CB 0.328 42.248 42.059 -0.232 0.000 1.225 44 L HN 0.233 nan 8.230 nan 0.000 0.507 45 G N 1.329 110.073 108.800 -0.093 0.000 2.198 45 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 45 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 45 G C 0.043 174.854 174.900 -0.148 0.000 1.025 45 G CA 0.042 45.089 45.100 -0.087 0.000 0.769 45 G HN 0.286 nan 8.290 nan 0.000 0.507 46 L N 1.371 122.428 121.223 -0.278 0.000 2.257 46 L HA 0.683 5.023 4.340 0.001 0.000 0.290 46 L C 0.589 177.312 176.870 -0.246 0.000 1.044 46 L CA -0.013 54.528 54.840 -0.499 0.000 0.810 46 L CB 1.588 42.897 42.059 -1.250 0.000 1.193 46 L HN 0.431 nan 8.230 nan 0.000 0.425 47 S N 1.590 117.304 115.700 0.022 0.000 2.607 47 S HA 0.917 5.387 4.470 0.001 0.000 0.273 47 S C 0.076 174.841 174.600 0.275 0.000 1.148 47 S CA -0.078 58.224 58.200 0.170 0.000 0.833 47 S CB 1.922 65.168 63.200 0.077 0.000 1.130 47 S HN 1.100 nan 8.310 nan 0.000 0.470 48 G N 1.606 110.526 108.800 0.200 0.000 2.564 48 G HA2 -0.257 3.704 3.960 0.001 0.000 0.273 48 G HA3 -0.257 3.704 3.960 0.001 0.000 0.273 48 G C -0.102 174.859 174.900 0.102 0.000 1.242 48 G CA 0.322 45.496 45.100 0.124 0.000 0.951 48 G HN 1.311 nan 8.290 nan 0.000 0.564 49 E N -0.569 119.660 120.200 0.049 0.000 2.481 49 E HA 0.274 4.624 4.350 0.001 0.000 0.263 49 E C 0.390 176.951 176.600 -0.066 0.000 0.992 49 E CA -0.091 56.295 56.400 -0.024 0.000 0.938 49 E CB 0.371 30.091 29.700 0.034 0.000 0.933 49 E HN 0.489 nan 8.360 nan 0.000 0.453 50 V N 5.056 124.796 119.914 -0.289 0.000 2.461 50 V HA 0.016 4.137 4.120 0.001 0.000 0.275 50 V C 0.370 176.462 176.094 -0.004 0.000 1.047 50 V CA -0.262 61.754 62.300 -0.473 0.000 0.955 50 V CB 1.308 32.564 31.823 -0.945 0.000 0.988 50 V HN 0.689 nan 8.190 nan 0.000 0.471 51 D N 3.486 123.977 120.400 0.152 0.000 2.295 51 D HA 0.066 4.707 4.640 0.001 0.000 0.248 51 D C 1.269 177.569 176.300 0.001 0.000 1.154 51 D CA 0.225 54.272 54.000 0.079 0.000 0.857 51 D CB 1.789 42.681 40.800 0.155 0.000 1.117 51 D HN 0.640 nan 8.370 nan 0.000 0.468 52 S N 3.753 119.250 115.700 -0.340 0.000 2.474 52 S HA -0.136 4.335 4.470 0.001 0.000 0.235 52 S C 1.560 176.144 174.600 -0.027 0.000 0.997 52 S CA 0.744 58.739 58.200 -0.341 0.000 0.949 52 S CB 0.094 62.736 63.200 -0.930 0.000 0.766 52 S HN 0.547 nan 8.310 nan 0.000 0.517 53 K N 0.711 121.102 120.400 -0.015 0.000 2.067 53 K HA 0.067 4.387 4.320 0.001 0.000 0.203 53 K C 2.489 179.139 176.600 0.083 0.000 1.048 53 K CA 0.643 56.946 56.287 0.026 0.000 0.954 53 K CB -0.181 32.324 32.500 0.008 0.000 0.737 53 K HN 0.263 nan 8.250 nan 0.000 0.444 54 R N 0.241 120.824 120.500 0.139 0.000 2.105 54 R HA -0.120 4.220 4.340 0.001 0.000 0.239 54 R C 1.957 178.427 176.300 0.283 0.000 1.135 54 R CA 1.559 57.771 56.100 0.187 0.000 0.967 54 R CB -0.667 29.780 30.300 0.244 0.000 0.861 54 R HN 0.287 nan 8.270 nan 0.000 0.442 55 F N 0.336 120.416 119.950 0.218 0.000 2.146 55 F HA -0.091 4.437 4.527 0.001 0.000 0.298 55 F C 2.144 178.031 175.800 0.144 0.000 1.096 55 F CA 1.333 59.491 58.000 0.264 0.000 1.275 55 F CB -0.015 39.117 39.000 0.221 0.000 1.008 55 F HN -0.048 nan 8.300 nan 0.000 0.480 56 R N 0.434 120.970 120.500 0.061 0.000 2.070 56 R HA -0.189 4.152 4.340 0.001 0.000 0.233 56 R C 2.096 178.348 176.300 -0.080 0.000 1.137 56 R CA 2.083 58.148 56.100 -0.058 0.000 0.945 56 R CB -0.539 29.757 30.300 -0.007 0.000 0.845 56 R HN 0.388 nan 8.270 nan 0.000 0.430 57 E N 0.609 120.791 120.200 -0.030 0.000 2.048 57 E HA -0.249 4.101 4.350 0.001 0.000 0.202 57 E C 2.082 178.635 176.600 -0.078 0.000 1.021 57 E CA 1.611 57.985 56.400 -0.043 0.000 0.825 57 E CB -0.259 29.427 29.700 -0.023 0.000 0.756 57 E HN 0.254 nan 8.360 nan 0.000 0.454 58 L N 0.508 121.685 121.223 -0.076 0.000 2.042 58 L HA -0.236 4.104 4.340 0.001 0.000 0.210 58 L C 2.514 179.295 176.870 -0.149 0.000 1.076 58 L CA 0.952 55.729 54.840 -0.105 0.000 0.749 58 L CB -0.401 41.644 42.059 -0.023 0.000 0.893 58 L HN 0.189 nan 8.230 nan 0.000 0.432 59 L N -0.456 120.616 121.223 -0.251 0.000 2.079 59 L HA -0.213 4.127 4.340 0.001 0.000 0.210 59 L C 2.612 179.408 176.870 -0.124 0.000 1.081 59 L CA 1.204 55.903 54.840 -0.234 0.000 0.752 59 L CB -0.605 41.257 42.059 -0.328 0.000 0.896 59 L HN 0.261 nan 8.230 nan 0.000 0.433 60 A N -0.977 121.778 122.820 -0.107 0.000 2.208 60 A HA 0.266 4.587 4.320 0.001 0.000 0.209 60 A C 1.775 179.324 177.584 -0.058 0.000 1.161 60 A CA 0.871 52.866 52.037 -0.070 0.000 0.782 60 A CB -0.284 18.680 19.000 -0.061 0.000 0.816 60 A HN 0.539 nan 8.150 nan 0.000 0.477 61 G N -0.736 108.021 108.800 -0.071 0.000 2.179 61 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 61 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 61 G C 0.113 174.959 174.900 -0.089 0.000 0.990 61 G CA 0.117 45.176 45.100 -0.068 0.000 0.646 61 G HN 0.557 nan 8.290 nan 0.000 0.517 62 N N 1.158 119.803 118.700 -0.091 0.000 2.663 62 N HA 0.236 4.977 4.740 0.001 0.000 0.250 62 N C 1.722 177.141 175.510 -0.152 0.000 1.129 62 N CA 0.178 53.170 53.050 -0.096 0.000 0.995 62 N CB 0.135 38.584 38.487 -0.063 0.000 1.324 62 N HN 0.529 nan 8.380 nan 0.000 0.512 63 I N 2.121 122.549 120.570 -0.237 0.000 2.567 63 I HA -0.048 4.122 4.170 0.001 0.000 0.257 63 I C 0.996 176.943 176.117 -0.282 0.000 1.184 63 I CA 1.215 62.278 61.300 -0.396 0.000 1.451 63 I CB -0.181 37.375 38.000 -0.739 0.000 1.089 63 I HN 0.605 nan 8.210 nan 0.000 0.441 64 G N 1.859 110.572 108.800 -0.146 0.000 2.542 64 G HA2 -0.340 3.620 3.960 0.001 0.000 0.235 64 G HA3 -0.340 3.620 3.960 0.001 0.000 0.235 64 G C 0.227 175.130 174.900 0.005 0.000 1.286 64 G CA 0.255 45.315 45.100 -0.066 0.000 0.904 64 G HN 1.099 nan 8.290 nan 0.000 0.577 65 E N -1.022 119.183 120.200 0.009 0.000 2.202 65 E HA -0.018 4.332 4.350 0.001 0.000 0.214 65 E C 1.049 177.697 176.600 0.080 0.000 1.303 65 E CA 1.454 57.881 56.400 0.046 0.000 0.714 65 E CB -2.140 27.589 29.700 0.049 0.000 1.130 65 E HN 2.837 nan 8.360 nan 0.000 0.356 66 G N 1.123 109.943 108.800 0.034 0.000 2.415 66 G HA2 -0.279 3.682 3.960 0.001 0.000 0.283 66 G HA3 -0.279 3.682 3.960 0.001 0.000 0.283 66 G C -0.409 174.434 174.900 -0.094 0.000 1.014 66 G CA 0.539 45.626 45.100 -0.022 0.000 1.323 66 G HN 0.719 nan 8.290 nan 0.000 0.502 67 H N 0.365 119.409 119.070 -0.043 0.000 2.930 67 H HA 0.385 4.941 4.556 0.001 0.000 0.371 67 H C 0.698 176.004 175.328 -0.038 0.000 1.169 67 H CA -0.900 55.123 56.048 -0.041 0.000 1.157 67 H CB 1.694 31.403 29.762 -0.088 0.000 1.789 67 H HN 0.635 nan 8.280 nan 0.000 0.547 68 R N 2.136 122.694 120.500 0.097 0.000 2.643 68 R HA 0.118 4.458 4.340 0.001 0.000 0.270 68 R C 0.324 176.652 176.300 0.046 0.000 1.061 68 R CA -0.427 55.706 56.100 0.054 0.000 1.107 68 R CB 0.538 30.866 30.300 0.046 0.000 0.999 68 R HN 0.453 nan 8.270 nan 0.000 0.460 72 S N 0.024 115.737 115.700 0.021 0.000 2.447 72 S HA -0.067 4.404 4.470 0.001 0.000 0.233 72 S C 1.750 176.359 174.600 0.016 0.000 1.006 72 S CA 1.012 59.221 58.200 0.016 0.000 0.957 72 S CB 0.180 63.391 63.200 0.017 0.000 0.773 72 S HN 0.376 nan 8.310 nan 0.000 0.507 73 A N 1.238 124.069 122.820 0.020 0.000 2.261 73 A HA 0.295 4.615 4.320 0.001 0.000 0.208 73 A C 0.864 178.458 177.584 0.016 0.000 1.223 73 A CA 0.136 52.183 52.037 0.018 0.000 0.833 73 A CB -0.927 18.085 19.000 0.021 0.000 0.830 73 A HN 0.464 nan 8.150 nan 0.000 0.483 74 T N 1.663 116.226 114.554 0.015 0.000 2.853 74 T HA 0.199 4.549 4.350 0.001 0.000 0.298 74 T C 0.448 175.154 174.700 0.011 0.000 0.978 74 T CA -0.034 62.075 62.100 0.014 0.000 1.152 74 T CB 0.306 69.182 68.868 0.012 0.000 0.914 74 T HN 0.450 nan 8.240 nan 0.000 0.539 75 R N 2.764 123.271 120.500 0.011 0.000 2.489 75 R HA 0.049 4.389 4.340 0.001 0.000 0.287 75 R C 1.556 177.861 176.300 0.008 0.000 1.053 75 R CA -0.449 55.656 56.100 0.009 0.000 1.036 75 R CB 0.431 30.737 30.300 0.010 0.000 0.966 75 R HN 0.586 nan 8.270 nan 0.000 0.432 76 Q N 2.009 121.813 119.800 0.006 0.000 2.224 76 Q HA -0.184 4.157 4.340 0.001 0.000 0.203 76 Q C 1.280 177.283 176.000 0.005 0.000 0.970 76 Q CA 1.676 57.481 55.803 0.005 0.000 0.865 76 Q CB 0.008 28.749 28.738 0.004 0.000 0.922 76 Q HN 0.758 nan 8.270 nan 0.000 0.445 77 D N -0.746 119.657 120.400 0.005 0.000 2.144 77 D HA -0.061 4.579 4.640 0.001 0.000 0.200 77 D C 0.349 176.653 176.300 0.007 0.000 0.978 77 D CA 0.340 54.344 54.000 0.006 0.000 0.833 77 D CB 0.126 40.929 40.800 0.006 0.000 0.961 77 D HN -0.125 nan 8.370 nan 0.000 0.470 78 S N -0.037 115.668 115.700 0.008 0.000 2.632 78 S HA 0.236 4.706 4.470 0.001 0.000 0.267 78 S C 0.036 174.641 174.600 0.009 0.000 1.276 78 S CA -0.644 57.562 58.200 0.010 0.000 0.998 78 S CB 1.399 64.606 63.200 0.012 0.000 0.953 78 S HN 0.124 nan 8.310 nan 0.000 0.547 79 K N 1.858 122.265 120.400 0.011 0.000 2.172 79 K HA 0.223 4.543 4.320 0.001 0.000 0.276 79 K C -0.071 176.537 176.600 0.012 0.000 1.013 79 K CA -0.483 55.810 56.287 0.010 0.000 0.913 79 K CB 0.766 33.272 32.500 0.011 0.000 1.055 79 K HN 0.652 nan 8.250 nan 0.000 0.461 80 E N 3.267 123.473 120.200 0.009 0.000 2.289 80 E HA 0.072 4.423 4.350 0.001 0.000 0.278 80 E C -0.811 175.797 176.600 0.013 0.000 1.032 80 E CA -0.559 55.847 56.400 0.010 0.000 0.854 80 E CB 0.838 30.540 29.700 0.004 0.000 1.046 80 E HN 0.309 nan 8.360 nan 0.000 0.409 81 R N 3.888 124.400 120.500 0.020 0.000 2.202 81 R HA 0.230 4.571 4.340 0.001 0.000 0.334 81 R C 0.696 177.012 176.300 0.026 0.000 1.036 81 R CA -0.163 55.954 56.100 0.029 0.000 0.878 81 R CB 0.428 30.751 30.300 0.038 0.000 1.067 81 R HN 0.775 nan 8.270 nan 0.000 0.457 82 I N -1.291 119.292 120.570 0.023 0.000 3.603 82 I HA 0.355 4.526 4.170 0.001 0.000 0.297 82 I C 0.731 176.866 176.117 0.031 0.000 1.269 82 I CA 0.036 61.340 61.300 0.007 0.000 1.361 82 I CB 0.505 38.493 38.000 -0.019 0.000 1.063 82 I HN 0.609 nan 8.210 nan 0.000 0.448 83 G N 1.239 110.081 108.800 0.070 0.000 2.317 83 G HA2 0.437 4.397 3.960 0.001 0.000 0.293 83 G HA3 0.437 4.397 3.960 0.001 0.000 0.293 83 G C -2.383 172.594 174.900 0.128 0.000 1.287 83 G CA -0.596 44.571 45.100 0.112 0.000 0.850 83 G HN 0.141 nan 8.290 nan 0.000 0.515 84 L N 0.672 121.988 121.223 0.154 0.000 2.441 84 L HA 0.707 5.047 4.340 0.001 0.000 0.270 84 L C -1.417 175.561 176.870 0.179 0.000 0.973 84 L CA -0.644 54.286 54.840 0.150 0.000 0.842 84 L CB 1.999 44.126 42.059 0.113 0.000 1.239 84 L HN 0.571 nan 8.230 nan 0.000 0.406 85 D N 5.089 125.605 120.400 0.194 0.000 2.280 85 D HA 0.351 4.991 4.640 0.001 0.000 0.243 85 D C -1.061 175.324 176.300 0.140 0.000 1.129 85 D CA 0.108 54.222 54.000 0.190 0.000 0.848 85 D CB 0.943 41.882 40.800 0.232 0.000 1.107 85 D HN 0.589 nan 8.370 nan 0.000 0.471 86 L N 3.795 125.080 121.223 0.104 0.000 2.294 86 L HA 0.326 4.666 4.340 0.001 0.000 0.283 86 L C 0.011 176.814 176.870 -0.112 0.000 1.015 86 L CA -0.594 54.224 54.840 -0.036 0.000 0.831 86 L CB 1.694 43.742 42.059 -0.019 0.000 1.217 86 L HN 0.268 nan 8.230 nan 0.000 0.420 87 T N 3.079 117.509 114.554 -0.207 0.000 2.749 87 T HA 0.515 4.865 4.350 0.001 0.000 0.287 87 T C -0.490 173.984 174.700 -0.376 0.000 0.970 87 T CA -0.185 61.815 62.100 -0.167 0.000 0.980 87 T CB 0.517 69.358 68.868 -0.045 0.000 0.924 87 T HN 0.079 nan 8.240 nan 0.000 0.456 88 F N 1.979 121.810 119.950 -0.198 0.000 2.411 88 F HA 0.483 5.010 4.527 0.001 0.000 0.352 88 F C 0.700 176.370 175.800 -0.216 0.000 1.123 88 F CA -0.773 57.005 58.000 -0.370 0.000 1.044 88 F CB 1.450 40.108 39.000 -0.570 0.000 1.135 88 F HN 0.386 nan 8.300 nan 0.000 0.461 89 S N 2.261 117.913 115.700 -0.081 0.000 2.519 89 S HA 0.759 5.230 4.470 0.001 0.000 0.309 89 S C -0.111 174.546 174.600 0.094 0.000 1.100 89 S CA -0.874 57.329 58.200 0.005 0.000 1.059 89 S CB 1.559 64.709 63.200 -0.084 0.000 1.008 89 S HN 0.761 nan 8.310 nan 0.000 0.478 90 A N 4.235 127.120 122.820 0.108 0.000 2.406 90 A HA 0.603 4.924 4.320 0.001 0.000 0.243 90 A C -2.387 175.163 177.584 -0.055 0.000 1.082 90 A CA -1.183 50.925 52.037 0.118 0.000 0.786 90 A CB -0.699 18.306 19.000 0.009 0.000 1.029 90 A HN 0.502 nan 8.150 nan 0.000 0.495 91 P HA 0.086 nan 4.420 nan 0.000 0.268 91 P C 0.502 177.675 177.300 -0.212 0.000 1.208 91 P CA -0.195 62.747 63.100 -0.262 0.000 0.777 91 P CB 0.542 31.939 31.700 -0.504 0.000 0.875 92 K N 2.118 122.405 120.400 -0.187 0.000 2.032 92 K HA -0.162 4.158 4.320 0.001 0.000 0.209 92 K C 1.900 178.376 176.600 -0.207 0.000 1.048 92 K CA 2.356 58.536 56.287 -0.179 0.000 0.927 92 K CB -1.120 31.304 32.500 -0.127 0.000 0.712 92 K HN 0.489 nan 8.250 nan 0.000 0.441 93 S N -0.693 114.891 115.700 -0.193 0.000 2.419 93 S HA -0.100 4.370 4.470 0.001 0.000 0.233 93 S C 2.014 176.497 174.600 -0.195 0.000 1.016 93 S CA 1.265 59.351 58.200 -0.191 0.000 0.974 93 S CB -0.606 62.478 63.200 -0.194 0.000 0.786 93 S HN 0.062 nan 8.310 nan 0.000 0.492 94 V N 1.916 121.710 119.914 -0.200 0.000 2.379 94 V HA -0.098 4.023 4.120 0.001 0.000 0.245 94 V C 2.833 178.811 176.094 -0.193 0.000 1.044 94 V CA 1.872 64.064 62.300 -0.180 0.000 1.036 94 V CB -1.103 30.642 31.823 -0.131 0.000 0.664 94 V HN 0.539 nan 8.190 nan 0.000 0.453 95 S N 0.382 115.953 115.700 -0.215 0.000 2.370 95 S HA -0.194 4.276 4.470 0.001 0.000 0.226 95 S C 1.903 176.308 174.600 -0.325 0.000 1.033 95 S CA 1.459 59.504 58.200 -0.260 0.000 1.011 95 S CB -0.402 62.632 63.200 -0.278 0.000 0.852 95 S HN 0.313 nan 8.310 nan 0.000 0.457 96 L N 1.453 122.471 121.223 -0.341 0.000 1.989 96 L HA -0.097 4.243 4.340 0.001 0.000 0.211 96 L C 2.600 179.325 176.870 -0.243 0.000 1.071 96 L CA 1.757 56.390 54.840 -0.346 0.000 0.749 96 L CB -1.210 40.700 42.059 -0.249 0.000 0.890 96 L HN 0.255 nan 8.230 nan 0.000 0.431 97 Q N -1.068 118.644 119.800 -0.147 0.000 2.167 97 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 97 Q C 2.142 178.020 176.000 -0.204 0.000 0.970 97 Q CA 1.631 57.342 55.803 -0.153 0.000 0.855 97 Q CB -0.128 28.549 28.738 -0.103 0.000 0.911 97 Q HN 0.483 nan 8.270 nan 0.000 0.438 98 A N -0.538 122.172 122.820 -0.184 0.000 1.897 98 A HA -0.028 4.292 4.320 0.001 0.000 0.215 98 A C 1.828 179.334 177.584 -0.130 0.000 1.181 98 A CA 1.210 53.166 52.037 -0.135 0.000 0.620 98 A CB -0.283 18.643 19.000 -0.122 0.000 0.821 98 A HN 0.413 nan 8.150 nan 0.000 0.443 99 L N -1.465 119.658 121.223 -0.167 0.000 2.425 99 L HA 0.060 4.400 4.340 0.001 0.000 0.215 99 L C 2.146 179.003 176.870 -0.021 0.000 1.065 99 L CA 0.200 54.997 54.840 -0.071 0.000 0.842 99 L CB 0.067 42.056 42.059 -0.116 0.000 1.033 99 L HN 0.200 nan 8.230 nan 0.000 0.474 100 V N -0.028 119.767 119.914 -0.198 0.000 2.326 100 V HA 0.024 4.145 4.120 0.001 0.000 0.238 100 V C 2.596 178.471 176.094 -0.366 0.000 1.038 100 V CA 1.482 63.683 62.300 -0.165 0.000 1.032 100 V CB -0.701 30.996 31.823 -0.209 0.000 0.675 100 V HN 0.325 nan 8.190 nan 0.000 0.467 101 A N -0.006 122.302 122.820 -0.854 0.000 2.019 101 A HA 0.181 4.502 4.320 0.001 0.000 0.219 101 A C 1.869 179.266 177.584 -0.312 0.000 1.164 101 A CA 1.492 53.050 52.037 -0.797 0.000 0.644 101 A CB -0.975 17.369 19.000 -1.093 0.000 0.805 101 A HN 1.604 nan 8.150 nan 0.000 0.449 102 G N -0.420 108.245 108.800 -0.225 0.000 2.370 102 G HA2 -0.155 3.806 3.960 0.001 0.000 0.268 102 G HA3 -0.155 3.806 3.960 0.001 0.000 0.268 102 G C -0.442 174.420 174.900 -0.063 0.000 1.122 102 G CA 0.255 45.293 45.100 -0.103 0.000 0.963 102 G HN 0.524 nan 8.290 nan 0.000 0.500 103 D N 0.309 120.675 120.400 -0.056 0.000 2.428 103 D HA 0.646 5.287 4.640 0.001 0.000 0.221 103 D C 1.501 177.802 176.300 0.002 0.000 1.123 103 D CA 0.358 54.357 54.000 -0.000 0.000 0.869 103 D CB 0.694 41.531 40.800 0.060 0.000 1.032 103 D HN 0.456 nan 8.370 nan 0.000 0.506 104 A N 4.455 127.277 122.820 0.004 0.000 1.986 104 A HA -0.203 4.117 4.320 0.001 0.000 0.220 104 A C 1.884 179.478 177.584 0.016 0.000 1.171 104 A CA 1.226 53.265 52.037 0.004 0.000 0.640 104 A CB -0.202 18.799 19.000 0.002 0.000 0.811 104 A HN 0.593 nan 8.150 nan 0.000 0.451 105 E N -0.030 120.189 120.200 0.031 0.000 2.077 105 E HA -0.159 4.191 4.350 0.001 0.000 0.193 105 E C 2.037 178.668 176.600 0.051 0.000 0.989 105 E CA 1.059 57.485 56.400 0.044 0.000 0.800 105 E CB -0.396 29.342 29.700 0.063 0.000 0.746 105 E HN 0.608 nan 8.360 nan 0.000 0.452 106 I N 1.629 122.230 120.570 0.050 0.000 2.194 106 I HA -0.282 3.889 4.170 0.001 0.000 0.246 106 I C 2.480 178.617 176.117 0.034 0.000 1.093 106 I CA 1.124 62.434 61.300 0.016 0.000 1.355 106 I CB -1.061 36.908 38.000 -0.051 0.000 1.046 106 I HN 0.089 nan 8.210 nan 0.000 0.413 107 I N 0.815 121.400 120.570 0.025 0.000 2.179 107 I HA -0.284 3.887 4.170 0.001 0.000 0.242 107 I C 2.549 178.713 176.117 0.079 0.000 1.088 107 I CA 1.394 62.723 61.300 0.049 0.000 1.357 107 I CB -1.088 36.922 38.000 0.017 0.000 1.051 107 I HN 0.283 nan 8.210 nan 0.000 0.409 108 K N 1.010 121.434 120.400 0.040 0.000 2.032 108 K HA -0.162 4.158 4.320 0.001 0.000 0.209 108 K C 2.246 178.856 176.600 0.017 0.000 1.048 108 K CA 1.675 57.974 56.287 0.020 0.000 0.927 108 K CB -0.106 32.400 32.500 0.009 0.000 0.712 108 K HN 0.283 nan 8.250 nan 0.000 0.441 109 A N 0.304 123.142 122.820 0.030 0.000 1.908 109 A HA -0.262 4.058 4.320 0.001 0.000 0.218 109 A C 1.975 179.576 177.584 0.029 0.000 1.181 109 A CA 2.161 54.209 52.037 0.018 0.000 0.627 109 A CB -0.991 18.023 19.000 0.023 0.000 0.818 109 A HN 0.649 nan 8.150 nan 0.000 0.445 110 H N -0.024 119.045 119.070 -0.001 0.000 2.321 110 H HA -0.124 4.432 4.556 0.001 0.000 0.300 110 H C 1.519 176.872 175.328 0.041 0.000 1.087 110 H CA 1.973 58.052 56.048 0.052 0.000 1.319 110 H CB -0.195 29.610 29.762 0.071 0.000 1.379 110 H HN 0.376 nan 8.280 nan 0.000 0.501 111 D N 0.116 120.423 120.400 -0.156 0.000 2.149 111 D HA -0.126 4.514 4.640 0.001 0.000 0.198 111 D C 2.287 178.462 176.300 -0.209 0.000 0.990 111 D CA 1.037 54.902 54.000 -0.225 0.000 0.839 111 D CB -0.182 40.567 40.800 -0.084 0.000 0.948 111 D HN 0.443 nan 8.370 nan 0.000 0.460 112 R N 0.364 120.787 120.500 -0.128 0.000 2.073 112 R HA 0.042 4.382 4.340 0.001 0.000 0.229 112 R C 2.307 178.540 176.300 -0.111 0.000 1.120 112 R CA 1.005 57.047 56.100 -0.097 0.000 0.967 112 R CB -0.220 30.050 30.300 -0.051 0.000 0.862 112 R HN 0.083 nan 8.270 nan 0.000 0.436 113 A N 0.727 123.477 122.820 -0.117 0.000 1.908 113 A HA -0.149 4.171 4.320 0.001 0.000 0.218 113 A C 2.321 179.857 177.584 -0.080 0.000 1.181 113 A CA 1.582 53.562 52.037 -0.095 0.000 0.627 113 A CB -0.589 18.282 19.000 -0.216 0.000 0.818 113 A HN 0.122 nan 8.150 nan 0.000 0.445 114 V N -0.286 119.470 119.914 -0.264 0.000 2.270 114 V HA -0.229 3.892 4.120 0.001 0.000 0.245 114 V C 3.075 178.911 176.094 -0.431 0.000 1.043 114 V CA 1.949 63.874 62.300 -0.625 0.000 1.014 114 V CB -1.312 30.020 31.823 -0.819 0.000 0.645 114 V HN 0.623 nan 8.190 nan 0.000 0.447 115 A N -0.055 122.605 122.820 -0.267 0.000 1.940 115 A HA -0.245 4.075 4.320 0.001 0.000 0.219 115 A C 2.373 179.899 177.584 -0.096 0.000 1.176 115 A CA 1.961 53.904 52.037 -0.157 0.000 0.631 115 A CB -0.487 18.446 19.000 -0.111 0.000 0.814 115 A HN 0.538 nan 8.150 nan 0.000 0.446 116 R N -1.168 119.283 120.500 -0.082 0.000 2.090 116 R HA -0.050 4.291 4.340 0.001 0.000 0.228 116 R C 2.230 178.524 176.300 -0.010 0.000 1.110 116 R CA 1.612 57.693 56.100 -0.033 0.000 0.973 116 R CB -0.720 29.568 30.300 -0.021 0.000 0.869 116 R HN 0.523 nan 8.270 nan 0.000 0.440 117 T N 1.954 116.496 114.554 -0.020 0.000 2.720 117 T HA -0.094 4.257 4.350 0.001 0.000 0.268 117 T C 1.880 176.625 174.700 0.075 0.000 1.037 117 T CA 1.061 63.194 62.100 0.056 0.000 1.144 117 T CB -0.135 68.828 68.868 0.158 0.000 0.864 117 T HN 0.139 nan 8.240 nan 0.000 0.444 118 L N 0.598 121.825 121.223 0.007 0.000 2.201 118 L HA -0.034 4.306 4.340 0.001 0.000 0.212 118 L C 2.668 179.571 176.870 0.056 0.000 1.105 118 L CA 1.121 55.991 54.840 0.051 0.000 0.775 118 L CB -0.559 41.502 42.059 0.003 0.000 0.913 118 L HN 0.333 nan 8.230 nan 0.000 0.440 119 E N -0.140 120.081 120.200 0.035 0.000 2.153 119 E HA -0.236 4.114 4.350 0.001 0.000 0.194 119 E C 2.171 178.808 176.600 0.062 0.000 0.988 119 E CA 0.972 57.397 56.400 0.041 0.000 0.811 119 E CB -0.002 29.713 29.700 0.026 0.000 0.746 119 E HN 0.590 nan 8.360 nan 0.000 0.466 120 Q N -0.054 119.797 119.800 0.084 0.000 2.137 120 Q HA -0.030 4.310 4.340 0.001 0.000 0.198 120 Q C 2.240 178.317 176.000 0.129 0.000 0.960 120 Q CA 0.912 56.789 55.803 0.122 0.000 0.847 120 Q CB -0.006 28.837 28.738 0.176 0.000 0.915 120 Q HN 0.194 nan 8.270 nan 0.000 0.448 121 A N 1.438 124.335 122.820 0.128 0.000 1.902 121 A HA -0.246 4.075 4.320 0.001 0.000 0.217 121 A C 1.911 179.548 177.584 0.088 0.000 1.181 121 A CA 1.570 53.678 52.037 0.117 0.000 0.623 121 A CB -0.462 18.619 19.000 0.137 0.000 0.818 121 A HN 0.394 nan 8.150 nan 0.000 0.443 122 E N -0.134 120.114 120.200 0.079 0.000 2.051 122 E HA -0.150 4.201 4.350 0.001 0.000 0.192 122 E C 2.129 178.756 176.600 0.046 0.000 0.991 122 E CA 1.039 57.476 56.400 0.061 0.000 0.799 122 E CB -0.287 29.446 29.700 0.054 0.000 0.748 122 E HN 0.539 nan 8.360 nan 0.000 0.449 123 A N 0.948 123.796 122.820 0.047 0.000 2.042 123 A HA -0.206 4.115 4.320 0.001 0.000 0.222 123 A C 1.919 179.519 177.584 0.027 0.000 1.167 123 A CA 1.581 53.638 52.037 0.034 0.000 0.649 123 A CB -0.440 18.584 19.000 0.041 0.000 0.809 123 A HN 0.194 nan 8.150 nan 0.000 0.457 124 R N -0.661 119.862 120.500 0.038 0.000 2.427 124 R HA 0.368 4.708 4.340 0.001 0.000 0.262 124 R C 0.412 176.727 176.300 0.024 0.000 0.943 124 R CA 0.259 56.376 56.100 0.028 0.000 1.081 124 R CB 0.115 30.437 30.300 0.036 0.000 1.166 124 R HN 0.398 nan 8.270 nan 0.000 0.534 125 A N 1.658 124.494 122.820 0.026 0.000 2.492 125 A HA 0.103 4.424 4.320 0.001 0.000 0.254 125 A C -0.076 177.513 177.584 0.008 0.000 1.091 125 A CA 0.405 52.456 52.037 0.023 0.000 0.768 125 A CB 0.273 19.288 19.000 0.026 0.000 1.028 125 A HN 0.226 nan 8.150 nan 0.000 0.498 126 Q N 0.011 119.816 119.800 0.009 0.000 2.495 126 Q HA 0.753 5.093 4.340 0.001 0.000 0.287 126 Q C -0.727 175.274 176.000 0.002 0.000 1.078 126 Q CA -0.723 55.080 55.803 0.000 0.000 0.793 126 Q CB 2.572 31.311 28.738 0.001 0.000 1.459 126 Q HN 1.048 nan 8.270 nan 0.000 0.422 127 A N 0.986 123.803 122.820 -0.005 0.000 2.602 127 A HA 0.831 5.151 4.320 0.001 0.000 0.290 127 A C -1.518 176.064 177.584 -0.003 0.000 1.114 127 A CA -0.749 51.287 52.037 -0.002 0.000 0.683 127 A CB 1.626 20.618 19.000 -0.013 0.000 1.281 127 A HN 0.661 nan 8.150 nan 0.000 0.416 128 R N -0.113 120.388 120.500 0.002 0.000 2.854 128 R HA 0.768 5.108 4.340 0.001 0.000 0.271 128 R C -0.837 175.463 176.300 0.001 0.000 0.996 128 R CA -0.583 55.518 56.100 0.002 0.000 0.961 128 R CB 1.912 32.216 30.300 0.007 0.000 1.182 128 R HN 0.741 nan 8.270 nan 0.000 0.479 129 Q N 1.172 120.972 119.800 -0.001 0.000 2.268 129 Q HA 0.245 4.586 4.340 0.001 0.000 0.266 129 Q C -1.633 174.368 176.000 0.001 0.000 1.006 129 Q CA -0.656 55.146 55.803 -0.000 0.000 0.824 129 Q CB 1.996 30.730 28.738 -0.006 0.000 1.306 129 Q HN 0.391 nan 8.270 nan 0.000 0.424 130 K N 4.579 124.981 120.400 0.004 0.000 2.253 130 K HA 0.402 4.722 4.320 0.001 0.000 0.277 130 K C -0.884 175.718 176.600 0.003 0.000 1.053 130 K CA -0.457 55.833 56.287 0.004 0.000 0.892 130 K CB 0.646 33.150 32.500 0.006 0.000 1.102 130 K HN 0.493 nan 8.250 nan 0.000 0.469 131 I N 4.897 125.467 120.570 0.001 0.000 2.437 131 I HA 0.122 4.293 4.170 0.001 0.000 0.279 131 I C -0.462 175.655 176.117 0.001 0.000 1.028 131 I CA -0.219 61.081 61.300 0.001 0.000 1.142 131 I CB 0.882 38.881 38.000 -0.002 0.000 1.266 131 I HN 0.850 nan 8.210 nan 0.000 0.461 132 Q N 4.055 123.856 119.800 0.002 0.000 2.453 132 Q HA -0.225 4.115 4.340 0.001 0.000 0.350 132 Q C 1.311 177.312 176.000 0.002 0.000 1.447 132 Q CA 0.953 56.757 55.803 0.002 0.000 0.968 132 Q CB -0.937 27.801 28.738 0.001 0.000 1.175 132 Q HN 1.153 nan 8.270 nan 0.000 0.354 133 G N 0.590 109.392 108.800 0.003 0.000 2.382 133 G HA2 -0.440 3.521 3.960 0.001 0.000 0.259 133 G HA3 -0.440 3.521 3.960 0.001 0.000 0.259 133 G C 0.315 175.216 174.900 0.002 0.000 1.009 133 G CA 0.803 45.905 45.100 0.003 0.000 0.625 133 G HN 0.412 nan 8.290 nan 0.000 0.541 134 K N 2.427 122.827 120.400 0.001 0.000 2.167 134 K HA 0.389 4.709 4.320 0.001 0.000 0.275 134 K C 0.066 176.666 176.600 0.000 0.000 1.103 134 K CA 0.127 56.414 56.287 0.000 0.000 0.963 134 K CB -0.155 32.345 32.500 -0.001 0.000 1.243 134 K HN 0.210 nan 8.250 nan 0.000 0.407 135 T N 5.453 120.008 114.554 0.001 0.000 2.799 135 T HA 0.133 4.484 4.350 0.001 0.000 0.296 135 T C -0.017 174.683 174.700 -0.001 0.000 0.947 135 T CA -0.428 61.672 62.100 0.001 0.000 1.141 135 T CB 0.295 69.165 68.868 0.003 0.000 0.891 135 T HN 0.525 nan 8.240 nan 0.000 0.533 136 R N 2.733 123.232 120.500 -0.002 0.000 2.854 136 R HA 0.602 4.942 4.340 0.001 0.000 0.271 136 R C -1.260 175.038 176.300 -0.005 0.000 0.996 136 R CA -1.065 55.033 56.100 -0.004 0.000 0.961 136 R CB 1.012 31.308 30.300 -0.006 0.000 1.182 136 R HN 0.506 nan 8.270 nan 0.000 0.479 137 I N 0.890 121.456 120.570 -0.006 0.000 2.353 137 I HA 0.287 4.457 4.170 0.001 0.000 0.293 137 I C 0.290 176.400 176.117 -0.011 0.000 0.992 137 I CA -0.364 60.932 61.300 -0.006 0.000 1.268 137 I CB 1.519 39.516 38.000 -0.005 0.000 1.387 137 I HN 0.602 nan 8.210 nan 0.000 0.478 138 E N 4.151 124.343 120.200 -0.014 0.000 2.210 138 E HA 0.354 4.705 4.350 0.001 0.000 0.266 138 E C -1.184 175.403 176.600 -0.021 0.000 0.883 138 E CA -0.626 55.762 56.400 -0.020 0.000 0.761 138 E CB 1.614 31.298 29.700 -0.027 0.000 1.156 138 E HN 0.471 nan 8.360 nan 0.000 0.412 139 T N 3.300 117.841 114.554 -0.021 0.000 2.739 139 T HA 0.071 4.422 4.350 0.001 0.000 0.298 139 T C 1.193 175.876 174.700 -0.030 0.000 0.929 139 T CA 0.014 62.102 62.100 -0.020 0.000 1.014 139 T CB 0.710 69.569 68.868 -0.015 0.000 0.914 139 T HN 0.643 nan 8.240 nan 0.000 0.509 140 T N 0.559 115.092 114.554 -0.035 0.000 2.937 140 T HA 0.191 4.542 4.350 0.001 0.000 0.260 140 T C 1.893 176.564 174.700 -0.047 0.000 1.051 140 T CA 0.633 62.699 62.100 -0.056 0.000 1.141 140 T CB -0.406 68.417 68.868 -0.075 0.000 0.879 140 T HN 0.864 nan 8.240 nan 0.000 0.459 141 G N 2.597 111.383 108.800 -0.024 0.000 2.225 141 G HA2 -0.258 3.703 3.960 0.001 0.000 0.267 141 G HA3 -0.258 3.703 3.960 0.001 0.000 0.267 141 G C -0.222 174.671 174.900 -0.010 0.000 1.024 141 G CA 0.312 45.406 45.100 -0.010 0.000 0.784 141 G HN 1.168 nan 8.290 nan 0.000 0.507 142 N N -1.147 117.543 118.700 -0.016 0.000 2.235 142 N HA 0.796 5.537 4.740 0.001 0.000 0.293 142 N C -0.689 174.842 175.510 0.034 0.000 1.083 142 N CA -1.130 51.917 53.050 -0.006 0.000 0.801 142 N CB 1.978 40.431 38.487 -0.057 0.000 1.559 142 N HN 0.208 nan 8.380 nan 0.000 0.472 143 L N 0.597 121.864 121.223 0.073 0.000 2.409 143 L HA 0.685 5.025 4.340 0.001 0.000 0.255 143 L C -1.214 175.745 176.870 0.147 0.000 1.027 143 L CA -1.353 53.558 54.840 0.117 0.000 0.834 143 L CB 2.511 44.636 42.059 0.111 0.000 1.426 143 L HN 0.381 nan 8.230 nan 0.000 0.411 144 V N 2.549 122.573 119.914 0.183 0.000 2.444 144 V HA 0.543 4.663 4.120 0.001 0.000 0.294 144 V C -0.487 175.784 176.094 0.295 0.000 1.022 144 V CA -0.281 62.138 62.300 0.198 0.000 0.850 144 V CB 1.763 33.670 31.823 0.139 0.000 0.992 144 V HN 0.432 nan 8.190 nan 0.000 0.426 145 I N 3.631 124.422 120.570 0.368 0.000 2.499 145 I HA 0.605 4.775 4.170 0.001 0.000 0.288 145 I C 0.586 176.916 176.117 0.354 0.000 1.048 145 I CA -0.525 60.978 61.300 0.339 0.000 1.062 145 I CB 2.187 40.298 38.000 0.185 0.000 1.238 145 I HN 0.685 nan 8.210 nan 0.000 0.426 146 G N 5.200 114.114 108.800 0.190 0.000 2.325 146 G HA2 0.494 4.454 3.960 0.001 0.000 0.298 146 G HA3 0.494 4.454 3.960 0.001 0.000 0.298 146 G C -0.602 173.891 174.900 -0.678 0.000 1.134 146 G CA -0.506 44.273 45.100 -0.536 0.000 0.876 146 G HN 0.522 nan 8.290 nan 0.000 0.452 147 K N 1.692 121.559 120.400 -0.888 0.000 2.235 147 K HA 0.446 4.767 4.320 0.001 0.000 0.266 147 K C -1.330 174.675 176.600 -0.992 0.000 0.980 147 K CA -0.346 55.539 56.287 -0.671 0.000 0.849 147 K CB 1.849 34.119 32.500 -0.383 0.000 1.098 147 K HN 0.412 nan 8.250 nan 0.000 0.445 148 F N 1.878 121.664 119.950 -0.274 0.000 2.499 148 F HA 0.391 4.919 4.527 0.001 0.000 0.333 148 F C 0.323 175.850 175.800 -0.455 0.000 1.138 148 F CA -0.919 56.864 58.000 -0.362 0.000 0.945 148 F CB 1.573 40.383 39.000 -0.317 0.000 1.181 148 F HN 0.260 nan 8.300 nan 0.000 0.435 149 R N 2.801 123.109 120.500 -0.321 0.000 2.368 149 R HA 0.568 4.908 4.340 0.001 0.000 0.302 149 R C -1.247 174.753 176.300 -0.500 0.000 1.002 149 R CA -0.475 55.429 56.100 -0.328 0.000 0.929 149 R CB 0.829 31.037 30.300 -0.153 0.000 1.073 149 R HN 0.811 nan 8.270 nan 0.000 0.464 150 H N 0.941 119.832 119.070 -0.298 0.000 2.894 150 H HA 0.221 4.778 4.556 0.001 0.000 0.368 150 H C -0.326 174.857 175.328 -0.241 0.000 1.181 150 H CA -0.781 55.089 56.048 -0.296 0.000 1.146 150 H CB 2.392 31.910 29.762 -0.406 0.000 1.839 150 H HN 0.636 nan 8.280 nan 0.000 0.557 151 E N -0.057 120.216 120.200 0.121 0.000 2.572 151 E HA 0.078 4.428 4.350 0.001 0.000 0.220 151 E C -0.292 176.433 176.600 0.210 0.000 0.945 151 E CA 0.088 56.568 56.400 0.134 0.000 1.070 151 E CB 1.233 31.025 29.700 0.155 0.000 1.090 151 E HN 0.564 nan 8.360 nan 0.000 0.506 152 T N -0.877 113.838 114.554 0.267 0.000 2.908 152 T HA 0.522 4.872 4.350 0.001 0.000 0.290 152 T C 0.245 175.067 174.700 0.204 0.000 1.034 152 T CA -0.798 61.456 62.100 0.256 0.000 1.010 152 T CB 1.917 70.960 68.868 0.292 0.000 1.068 152 T HN -0.009 nan 8.240 nan 0.000 0.481 153 S N 1.531 117.298 115.700 0.111 0.000 2.681 153 S HA 0.390 4.860 4.470 0.001 0.000 0.270 153 S C 1.257 175.893 174.600 0.060 0.000 1.209 153 S CA -1.047 57.174 58.200 0.035 0.000 0.988 153 S CB 0.767 63.961 63.200 -0.009 0.000 1.006 153 S HN 0.668 nan 8.310 nan 0.000 0.558 154 R N 0.799 121.313 120.500 0.024 0.000 2.159 154 R HA 0.029 4.369 4.340 0.001 0.000 0.237 154 R C 0.735 177.056 176.300 0.036 0.000 1.131 154 R CA 0.965 57.079 56.100 0.024 0.000 0.982 154 R CB -0.777 29.523 30.300 0.000 0.000 0.868 154 R HN 0.694 nan 8.270 nan 0.000 0.453 155 E N 0.936 121.162 120.200 0.043 0.000 2.394 155 E HA 0.074 4.425 4.350 0.001 0.000 0.191 155 E C -0.038 176.629 176.600 0.112 0.000 1.044 155 E CA -0.285 56.150 56.400 0.059 0.000 0.939 155 E CB 0.243 29.968 29.700 0.041 0.000 1.089 155 E HN 0.011 nan 8.360 nan 0.000 0.456 156 R N 0.878 121.463 120.500 0.142 0.000 3.863 156 R HA -0.144 4.196 4.340 0.001 0.000 0.313 156 R C -0.368 176.189 176.300 0.428 0.000 1.202 156 R CA 0.599 56.849 56.100 0.249 0.000 0.852 156 R CB -2.304 28.111 30.300 0.192 0.000 1.292 156 R HN 0.260 nan 8.270 nan 0.000 0.519 157 D N 0.981 121.536 120.400 0.258 0.000 2.344 157 D HA 0.220 4.860 4.640 0.001 0.000 0.244 157 D C -2.103 174.120 176.300 -0.128 0.000 1.134 157 D CA -1.591 52.495 54.000 0.143 0.000 0.930 157 D CB 0.576 41.420 40.800 0.074 0.000 1.175 157 D HN -0.086 nan 8.370 nan 0.000 0.437 158 P HA 0.093 nan 4.420 nan 0.000 0.267 158 P C -0.641 176.411 177.300 -0.414 0.000 1.205 158 P CA 0.208 62.722 63.100 -0.976 0.000 0.765 158 P CB 0.398 31.274 31.700 -1.374 0.000 0.828 159 Q N 3.403 123.074 119.800 -0.214 0.000 3.345 159 Q HA 0.293 4.634 4.340 0.001 0.000 0.204 159 Q C -1.869 174.174 176.000 0.071 0.000 0.847 159 Q CA -0.447 55.303 55.803 -0.089 0.000 0.780 159 Q CB -0.143 28.550 28.738 -0.074 0.000 1.426 159 Q HN 0.190 nan 8.270 nan 0.000 0.460 160 L N 5.946 127.128 121.223 -0.069 0.000 2.530 160 L HA 0.393 4.734 4.340 0.001 0.000 0.273 160 L C -0.947 175.858 176.870 -0.108 0.000 1.141 160 L CA 0.753 55.506 54.840 -0.146 0.000 0.905 160 L CB -0.256 41.629 42.059 -0.290 0.000 1.202 160 L HN 0.704 nan 8.230 nan 0.000 0.473 161 H N 1.682 120.614 119.070 -0.230 0.000 3.008 161 H HA 0.666 5.223 4.556 0.001 0.000 0.354 161 H C -1.319 173.961 175.328 -0.081 0.000 1.252 161 H CA -0.991 54.964 56.048 -0.155 0.000 1.117 161 H CB 1.399 31.070 29.762 -0.152 0.000 1.857 161 H HN 0.347 nan 8.280 nan 0.000 0.547 162 T N 2.033 116.587 114.554 0.000 0.000 2.928 162 T HA 0.229 4.579 4.350 0.001 0.000 0.296 162 T C -0.824 173.811 174.700 -0.109 0.000 1.000 162 T CA -0.695 61.361 62.100 -0.073 0.000 0.989 162 T CB 0.852 69.762 68.868 0.070 0.000 1.005 162 T HN 0.488 nan 8.240 nan 0.000 0.442 163 H N 1.825 120.870 119.070 -0.041 0.000 2.604 163 H HA 0.543 5.100 4.556 0.001 0.000 0.306 163 H C -0.131 175.164 175.328 -0.056 0.000 1.075 163 H CA -0.452 55.519 56.048 -0.129 0.000 1.357 163 H CB 1.121 30.546 29.762 -0.562 0.000 1.426 163 H HN 0.707 nan 8.280 nan 0.000 0.470 164 A N 4.959 127.869 122.820 0.151 0.000 2.394 164 A HA 0.360 4.681 4.320 0.001 0.000 0.333 164 A C -0.064 177.627 177.584 0.177 0.000 1.397 164 A CA -0.693 51.426 52.037 0.136 0.000 0.884 164 A CB 0.054 19.190 19.000 0.226 0.000 1.147 164 A HN 0.445 nan 8.150 nan 0.000 0.505 165 V N 4.586 124.632 119.914 0.221 0.000 2.389 165 V HA 0.170 4.290 4.120 0.001 0.000 0.264 165 V C 0.212 176.505 176.094 0.332 0.000 1.049 165 V CA 0.124 62.629 62.300 0.342 0.000 0.932 165 V CB 0.263 32.464 31.823 0.630 0.000 1.011 165 V HN 0.699 nan 8.190 nan 0.000 0.475 166 I N 6.125 126.850 120.570 0.258 0.000 2.352 166 I HA 0.264 4.435 4.170 0.001 0.000 0.290 166 I C 0.015 176.263 176.117 0.218 0.000 1.036 166 I CA -0.211 61.224 61.300 0.226 0.000 1.336 166 I CB 1.023 39.126 38.000 0.171 0.000 1.407 166 I HN 0.421 nan 8.210 nan 0.000 0.497 167 L N 6.907 128.266 121.223 0.227 0.000 2.380 167 L HA 0.210 4.551 4.340 0.001 0.000 0.273 167 L C 0.790 177.738 176.870 0.130 0.000 1.138 167 L CA 0.193 55.133 54.840 0.167 0.000 0.832 167 L CB 0.149 42.308 42.059 0.167 0.000 1.124 167 L HN 0.659 nan 8.230 nan 0.000 0.454 171 K N 4.046 124.029 120.400 -0.696 0.000 2.285 171 K HA 0.370 4.691 4.320 0.001 0.000 0.286 171 K C 0.594 176.916 176.600 -0.464 0.000 1.072 171 K CA -0.530 55.162 56.287 -0.991 0.000 0.913 171 K CB 0.546 32.237 32.500 -1.349 0.000 1.067 171 K HN 0.541 nan 8.250 nan 0.000 0.479 172 R N 1.010 121.311 120.500 -0.332 0.000 2.738 172 R HA 0.030 4.370 4.340 0.001 0.000 0.275 172 R C 1.454 177.648 176.300 -0.176 0.000 1.121 172 R CA -0.222 55.764 56.100 -0.189 0.000 1.207 172 R CB 0.448 30.677 30.300 -0.117 0.000 1.141 172 R HN 0.612 nan 8.270 nan 0.000 0.571 173 S N 1.137 116.769 115.700 -0.114 0.000 2.368 173 S HA -0.156 4.315 4.470 0.001 0.000 0.225 173 S C 1.337 175.890 174.600 -0.078 0.000 1.030 173 S CA 1.818 59.964 58.200 -0.090 0.000 0.999 173 S CB -0.277 62.886 63.200 -0.061 0.000 0.844 173 S HN 0.755 nan 8.310 nan 0.000 0.459 174 D N 0.343 120.704 120.400 -0.066 0.000 2.309 174 D HA 0.019 4.659 4.640 0.001 0.000 0.212 174 D C 1.283 177.554 176.300 -0.048 0.000 0.968 174 D CA 1.203 55.176 54.000 -0.045 0.000 0.882 174 D CB -0.702 40.080 40.800 -0.030 0.000 0.918 174 D HN 0.509 nan 8.370 nan 0.000 0.503 175 G N -0.865 107.881 108.800 -0.091 0.000 2.184 175 G HA2 -0.239 3.721 3.960 0.001 0.000 0.206 175 G HA3 -0.239 3.721 3.960 0.001 0.000 0.206 175 G C 0.013 174.852 174.900 -0.101 0.000 0.995 175 G CA -0.123 44.917 45.100 -0.099 0.000 0.651 175 G HN 0.390 nan 8.290 nan 0.000 0.511 176 Q N -0.326 119.426 119.800 -0.079 0.000 2.293 176 Q HA 0.557 4.897 4.340 0.001 0.000 0.251 176 Q C -0.383 175.559 176.000 -0.096 0.000 0.930 176 Q CA -0.235 55.567 55.803 -0.002 0.000 0.893 176 Q CB 0.443 29.200 28.738 0.031 0.000 1.215 176 Q HN 0.404 nan 8.270 nan 0.000 0.425 177 W N 3.159 124.462 121.300 0.005 0.000 2.338 177 W HA 0.467 5.127 4.660 0.001 0.000 0.307 177 W C 0.273 176.786 176.519 -0.008 0.000 1.167 177 W CA -0.389 56.941 57.345 -0.024 0.000 1.208 177 W CB 0.949 30.364 29.460 -0.074 0.000 1.228 177 W HN 0.215 nan 8.180 nan 0.000 0.499 178 R N 1.754 122.377 120.500 0.204 0.000 2.855 178 R HA 0.661 5.001 4.340 0.001 0.000 0.266 178 R C -0.423 175.951 176.300 0.124 0.000 1.034 178 R CA -1.446 54.733 56.100 0.131 0.000 0.944 178 R CB 0.877 31.216 30.300 0.066 0.000 1.219 178 R HN 0.540 nan 8.270 nan 0.000 0.474 179 A N 1.281 124.154 122.820 0.088 0.000 2.561 179 A HA 0.069 4.390 4.320 0.001 0.000 0.234 179 A C -0.019 177.605 177.584 0.066 0.000 1.055 179 A CA -0.075 52.006 52.037 0.074 0.000 0.756 179 A CB -0.116 18.916 19.000 0.053 0.000 0.986 179 A HN 0.512 nan 8.150 nan 0.000 0.505 180 L N 2.069 123.333 121.223 0.069 0.000 2.361 180 L HA 0.249 4.589 4.340 0.001 0.000 0.278 180 L C 0.765 177.661 176.870 0.042 0.000 1.113 180 L CA 0.186 55.060 54.840 0.058 0.000 0.849 180 L CB 0.451 42.553 42.059 0.071 0.000 1.155 180 L HN 0.662 nan 8.230 nan 0.000 0.452 181 K N 3.885 124.303 120.400 0.030 0.000 2.228 181 K HA 0.048 4.368 4.320 0.001 0.000 0.284 181 K C 0.653 177.265 176.600 0.020 0.000 1.088 181 K CA -0.078 56.223 56.287 0.022 0.000 0.941 181 K CB 0.165 32.674 32.500 0.015 0.000 1.158 181 K HN 0.841 nan 8.250 nan 0.000 0.438 182 N N 2.930 121.643 118.700 0.020 0.000 2.521 182 N HA -0.124 4.617 4.740 0.001 0.000 0.188 182 N C 0.180 175.687 175.510 -0.004 0.000 1.146 182 N CA 0.619 53.678 53.050 0.014 0.000 0.893 182 N CB 0.233 38.732 38.487 0.019 0.000 0.975 182 N HN 0.525 nan 8.380 nan 0.000 0.451 183 D N 1.320 121.719 120.400 -0.003 0.000 2.160 183 D HA -0.219 4.422 4.640 0.001 0.000 0.189 183 D C 1.564 177.855 176.300 -0.016 0.000 1.003 183 D CA 1.742 55.736 54.000 -0.010 0.000 0.846 183 D CB -0.143 40.656 40.800 -0.003 0.000 0.949 183 D HN 0.405 nan 8.370 nan 0.000 0.446 184 E N -0.400 119.796 120.200 -0.007 0.000 2.265 184 E HA -0.102 4.248 4.350 0.001 0.000 0.196 184 E C 2.271 178.871 176.600 0.001 0.000 0.996 184 E CA 0.530 56.927 56.400 -0.005 0.000 0.832 184 E CB 0.055 29.755 29.700 -0.000 0.000 0.756 184 E HN 0.462 nan 8.360 nan 0.000 0.491 185 I N -0.011 120.555 120.570 -0.006 0.000 2.556 185 I HA -0.149 4.022 4.170 0.001 0.000 0.251 185 I C 2.365 178.436 176.117 -0.076 0.000 1.105 185 I CA 0.268 61.565 61.300 -0.006 0.000 1.436 185 I CB -0.097 37.911 38.000 0.013 0.000 1.139 185 I HN -0.132 nan 8.210 nan 0.000 0.438 186 V N 1.273 121.107 119.914 -0.133 0.000 2.287 186 V HA -0.292 3.828 4.120 0.001 0.000 0.248 186 V C 1.882 177.845 176.094 -0.217 0.000 1.053 186 V CA 1.890 64.008 62.300 -0.304 0.000 1.027 186 V CB -0.722 30.957 31.823 -0.240 0.000 0.646 186 V HN 0.378 nan 8.190 nan 0.000 0.447 187 K N 0.118 120.467 120.400 -0.086 0.000 2.522 187 K HA 0.281 4.601 4.320 0.001 0.000 0.194 187 K C 1.005 177.610 176.600 0.007 0.000 1.026 187 K CA 0.580 56.850 56.287 -0.027 0.000 1.119 187 K CB 0.079 32.573 32.500 -0.010 0.000 0.856 187 K HN 0.462 nan 8.250 nan 0.000 0.513 188 A N -0.013 122.816 122.820 0.016 0.000 2.609 188 A HA 0.109 4.429 4.320 0.001 0.000 0.286 188 A C 1.383 179.045 177.584 0.131 0.000 1.138 188 A CA -0.275 51.819 52.037 0.096 0.000 0.960 188 A CB 0.054 19.123 19.000 0.115 0.000 1.208 188 A HN 0.058 nan 8.150 nan 0.000 0.541 189 T N 0.396 114.985 114.554 0.059 0.000 2.665 189 T HA -0.207 4.143 4.350 0.001 0.000 0.268 189 T C 2.168 176.924 174.700 0.093 0.000 1.035 189 T CA 2.136 64.279 62.100 0.072 0.000 1.151 189 T CB -0.173 68.778 68.868 0.138 0.000 0.862 189 T HN 0.525 nan 8.240 nan 0.000 0.438 190 R N 0.144 120.711 120.500 0.112 0.000 2.075 190 R HA -0.057 4.283 4.340 0.001 0.000 0.232 190 R C 2.081 178.458 176.300 0.128 0.000 1.126 190 R CA 1.431 57.595 56.100 0.106 0.000 0.963 190 R CB -1.099 29.262 30.300 0.102 0.000 0.858 190 R HN 0.565 nan 8.270 nan 0.000 0.435 191 Y N 0.360 120.692 120.300 0.055 0.000 2.181 191 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 191 Y C 1.670 177.621 175.900 0.086 0.000 1.146 191 Y CA 1.866 60.003 58.100 0.061 0.000 1.164 191 Y CB -0.268 38.220 38.460 0.046 0.000 0.982 191 Y HN 0.067 nan 8.280 nan 0.000 0.515 192 L N -0.395 120.807 121.223 -0.035 0.000 2.093 192 L HA -0.121 4.220 4.340 0.001 0.000 0.208 192 L C 2.734 179.606 176.870 0.003 0.000 1.085 192 L CA 1.176 55.974 54.840 -0.071 0.000 0.755 192 L CB -1.171 40.947 42.059 0.098 0.000 0.904 192 L HN 0.418 nan 8.230 nan 0.000 0.435 193 G N -0.317 108.502 108.800 0.030 0.000 2.442 193 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 193 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 193 G C 1.782 176.757 174.900 0.125 0.000 1.141 193 G CA 0.829 45.985 45.100 0.094 0.000 0.763 193 G HN 0.465 nan 8.290 nan 0.000 0.554 194 A N 0.229 123.058 122.820 0.016 0.000 1.883 194 A HA 0.022 4.343 4.320 0.001 0.000 0.217 194 A C 2.616 180.174 177.584 -0.044 0.000 1.186 194 A CA 1.946 53.977 52.037 -0.009 0.000 0.624 194 A CB -0.709 18.261 19.000 -0.050 0.000 0.822 194 A HN 0.280 nan 8.150 nan 0.000 0.444 195 V N -1.281 118.529 119.914 -0.174 0.000 2.332 195 V HA -0.299 3.821 4.120 0.001 0.000 0.248 195 V C 2.375 178.492 176.094 0.038 0.000 1.055 195 V CA 2.194 64.418 62.300 -0.126 0.000 1.038 195 V CB -1.090 30.605 31.823 -0.213 0.000 0.651 195 V HN 0.738 nan 8.190 nan 0.000 0.450 196 Y N 1.716 122.038 120.300 0.037 0.000 2.145 196 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 196 Y C 2.307 178.289 175.900 0.137 0.000 1.145 196 Y CA 2.230 60.396 58.100 0.110 0.000 1.148 196 Y CB -0.587 38.032 38.460 0.266 0.000 0.981 196 Y HN 0.337 nan 8.280 nan 0.000 0.507 197 N N 0.087 118.835 118.700 0.081 0.000 2.120 197 N HA -0.183 4.557 4.740 0.001 0.000 0.188 197 N C 2.005 177.554 175.510 0.065 0.000 1.024 197 N CA 1.283 54.402 53.050 0.116 0.000 0.852 197 N CB -0.374 38.279 38.487 0.276 0.000 1.003 197 N HN 0.500 nan 8.380 nan 0.000 0.424 198 A N 1.407 124.240 122.820 0.022 0.000 1.877 198 A HA -0.158 4.163 4.320 0.001 0.000 0.216 198 A C 2.016 179.584 177.584 -0.027 0.000 1.186 198 A CA 1.244 53.274 52.037 -0.011 0.000 0.620 198 A CB -0.325 18.665 19.000 -0.017 0.000 0.822 198 A HN 0.165 nan 8.150 nan 0.000 0.443 199 E N -0.504 119.669 120.200 -0.044 0.000 2.051 199 E HA -0.187 4.164 4.350 0.001 0.000 0.192 199 E C 2.023 178.592 176.600 -0.052 0.000 0.991 199 E CA 1.295 57.681 56.400 -0.023 0.000 0.799 199 E CB -0.530 29.144 29.700 -0.042 0.000 0.748 199 E HN 0.507 nan 8.360 nan 0.000 0.449 200 L N 1.063 122.183 121.223 -0.173 0.000 2.017 200 L HA -0.095 4.245 4.340 0.001 0.000 0.208 200 L C 2.283 179.088 176.870 -0.108 0.000 1.073 200 L CA 2.083 56.836 54.840 -0.145 0.000 0.745 200 L CB -0.795 41.119 42.059 -0.242 0.000 0.894 200 L HN 0.043 nan 8.230 nan 0.000 0.432 201 A N -1.035 121.640 122.820 -0.241 0.000 1.883 201 A HA -0.351 3.969 4.320 0.001 0.000 0.217 201 A C 2.313 179.756 177.584 -0.235 0.000 1.186 201 A CA 2.099 53.795 52.037 -0.568 0.000 0.624 201 A CB -1.199 17.405 19.000 -0.658 0.000 0.822 201 A HN 0.782 nan 8.150 nan 0.000 0.444 202 H N -0.257 118.708 119.070 -0.174 0.000 2.357 202 H HA -0.071 4.485 4.556 0.001 0.000 0.301 202 H C 1.906 177.196 175.328 -0.063 0.000 1.082 202 H CA 1.773 57.761 56.048 -0.099 0.000 1.342 202 H CB -0.027 29.691 29.762 -0.074 0.000 1.389 202 H HN 0.455 nan 8.280 nan 0.000 0.511 203 E N 0.822 120.855 120.200 -0.277 0.000 2.038 203 E HA -0.162 4.188 4.350 0.001 0.000 0.195 203 E C 2.544 179.060 176.600 -0.141 0.000 1.000 203 E CA 1.361 57.612 56.400 -0.248 0.000 0.803 203 E CB -0.409 29.233 29.700 -0.097 0.000 0.750 203 E HN 0.548 nan 8.360 nan 0.000 0.448 204 L N 0.813 121.999 121.223 -0.062 0.000 2.127 204 L HA -0.228 4.112 4.340 0.001 0.000 0.211 204 L C 2.660 179.590 176.870 0.100 0.000 1.089 204 L CA 1.210 56.096 54.840 0.077 0.000 0.757 204 L CB -0.435 41.642 42.059 0.030 0.000 0.899 204 L HN 0.136 nan 8.230 nan 0.000 0.434 205 Q N -0.229 119.547 119.800 -0.040 0.000 2.083 205 Q HA -0.156 4.184 4.340 0.001 0.000 0.198 205 Q C 2.270 178.227 176.000 -0.071 0.000 0.969 205 Q CA 1.017 56.799 55.803 -0.036 0.000 0.838 205 Q CB 0.019 28.732 28.738 -0.042 0.000 0.900 205 Q HN 0.351 nan 8.270 nan 0.000 0.436 206 K N 0.636 120.940 120.400 -0.160 0.000 2.113 206 K HA -0.140 4.180 4.320 0.001 0.000 0.208 206 K C 1.693 178.239 176.600 -0.091 0.000 1.047 206 K CA 0.962 57.161 56.287 -0.147 0.000 0.928 206 K CB -0.107 32.252 32.500 -0.235 0.000 0.716 206 K HN 0.263 nan 8.250 nan 0.000 0.446 207 L N -0.048 121.141 121.223 -0.056 0.000 2.627 207 L HA 0.060 4.401 4.340 0.001 0.000 0.233 207 L C 1.091 177.847 176.870 -0.191 0.000 1.144 207 L CA 0.369 55.169 54.840 -0.068 0.000 0.892 207 L CB -0.238 41.848 42.059 0.044 0.000 1.039 207 L HN 0.366 nan 8.230 nan 0.000 0.442 208 G N -1.162 107.555 108.800 -0.139 0.000 2.143 208 G HA2 -0.321 3.639 3.960 0.001 0.000 0.249 208 G HA3 -0.321 3.639 3.960 0.001 0.000 0.249 208 G C 0.014 174.790 174.900 -0.208 0.000 0.981 208 G CA -0.343 44.652 45.100 -0.176 0.000 0.665 208 G HN 0.334 nan 8.290 nan 0.000 0.528 209 Y N -0.002 120.290 120.300 -0.013 0.000 2.309 209 Y HA 0.539 5.089 4.550 0.001 0.000 0.327 209 Y C 0.854 176.760 175.900 0.010 0.000 1.172 209 Y CA -0.255 57.856 58.100 0.019 0.000 1.280 209 Y CB 0.974 39.464 38.460 0.051 0.000 1.234 209 Y HN 0.217 nan 8.280 nan 0.000 0.512 210 Q N 2.757 122.686 119.800 0.214 0.000 2.241 210 Q HA 0.559 4.899 4.340 0.001 0.000 0.254 210 Q C -1.536 174.521 176.000 0.095 0.000 0.917 210 Q CA -0.345 55.530 55.803 0.120 0.000 0.919 210 Q CB 0.919 29.718 28.738 0.102 0.000 1.237 210 Q HN 0.616 nan 8.270 nan 0.000 0.434 211 L N 2.397 123.611 121.223 -0.015 0.000 2.322 211 L HA 0.716 5.056 4.340 0.001 0.000 0.269 211 L C -0.262 176.418 176.870 -0.318 0.000 1.012 211 L CA -1.112 53.618 54.840 -0.182 0.000 0.815 211 L CB 2.008 43.843 42.059 -0.374 0.000 1.295 211 L HN 0.570 nan 8.230 nan 0.000 0.438 212 R N 0.454 120.708 120.500 -0.409 0.000 2.750 212 R HA 0.545 4.886 4.340 0.001 0.000 0.281 212 R C -1.956 174.076 176.300 -0.447 0.000 0.972 212 R CA -0.536 55.369 56.100 -0.326 0.000 0.912 212 R CB 1.789 32.029 30.300 -0.100 0.000 1.187 212 R HN 0.457 nan 8.270 nan 0.000 0.464 213 Y N 0.367 120.723 120.300 0.092 0.000 2.429 213 Y HA 0.503 5.053 4.550 0.001 0.000 0.342 213 Y C 1.014 176.956 175.900 0.070 0.000 1.004 213 Y CA -0.535 57.626 58.100 0.102 0.000 1.075 213 Y CB 2.680 41.190 38.460 0.084 0.000 1.214 213 Y HN 0.881 nan 8.280 nan 0.000 0.455 214 G N 2.012 110.942 108.800 0.217 0.000 3.829 214 G HA2 0.100 4.060 3.960 0.001 0.000 0.279 214 G HA3 0.100 4.060 3.960 0.001 0.000 0.279 214 G C -0.772 174.193 174.900 0.109 0.000 1.008 214 G CA -0.636 44.535 45.100 0.119 0.000 0.840 214 G HN 0.638 nan 8.290 nan 0.000 0.474 215 K N 0.827 121.313 120.400 0.143 0.000 5.934 215 K HA -0.174 4.147 4.320 0.001 0.000 0.500 215 K C -1.537 175.112 176.600 0.080 0.000 1.231 215 K CA 1.346 57.694 56.287 0.102 0.000 1.388 215 K CB -1.453 31.091 32.500 0.074 0.000 1.841 215 K HN 0.233 nan 8.250 nan 0.000 0.357 216 D N 1.593 122.047 120.400 0.090 0.000 3.048 216 D HA 0.159 4.800 4.640 0.001 0.000 0.290 216 D C 0.977 177.333 176.300 0.094 0.000 1.667 216 D CA 0.632 54.677 54.000 0.074 0.000 0.835 216 D CB 0.323 41.159 40.800 0.060 0.000 1.438 216 D HN 0.896 nan 8.370 nan 0.000 0.463 217 G N 1.202 110.074 108.800 0.121 0.000 2.176 217 G HA2 -0.255 3.705 3.960 0.001 0.000 0.232 217 G HA3 -0.255 3.705 3.960 0.001 0.000 0.232 217 G C 0.212 175.267 174.900 0.257 0.000 0.986 217 G CA -0.359 44.839 45.100 0.163 0.000 0.643 217 G HN 0.337 nan 8.290 nan 0.000 0.522 218 N N 0.140 118.962 118.700 0.205 0.000 2.525 218 N HA 0.647 5.387 4.740 0.001 0.000 0.271 218 N C -0.168 175.498 175.510 0.260 0.000 1.194 218 N CA 0.448 53.593 53.050 0.159 0.000 0.964 218 N CB 0.470 38.984 38.487 0.044 0.000 1.126 218 N HN 0.575 nan 8.380 nan 0.000 0.452 219 F N -1.604 118.366 119.950 0.033 0.000 2.715 219 F HA 0.645 5.172 4.527 0.001 0.000 0.318 219 F C -1.432 174.298 175.800 -0.116 0.000 1.141 219 F CA -1.007 56.942 58.000 -0.086 0.000 0.950 219 F CB 1.675 40.585 39.000 -0.149 0.000 1.374 219 F HN 0.207 nan 8.300 nan 0.000 0.477 220 D N 0.771 121.167 120.400 -0.007 0.000 2.599 220 D HA 0.364 5.004 4.640 0.001 0.000 0.252 220 D C -1.137 175.176 176.300 0.020 0.000 1.232 220 D CA -0.483 53.465 54.000 -0.086 0.000 0.819 220 D CB 2.979 43.697 40.800 -0.137 0.000 1.401 220 D HN 0.624 nan 8.370 nan 0.000 0.429 221 L N 1.676 122.870 121.223 -0.048 0.000 2.559 221 L HA 0.056 4.396 4.340 0.001 0.000 0.274 221 L C 1.778 178.586 176.870 -0.104 0.000 1.205 221 L CA -0.117 54.679 54.840 -0.073 0.000 0.907 221 L CB 0.426 42.350 42.059 -0.226 0.000 1.153 221 L HN 0.571 nan 8.230 nan 0.000 0.490 222 A N 3.578 126.410 122.820 0.020 0.000 1.978 222 A HA -0.201 4.120 4.320 0.001 0.000 0.220 222 A C 1.863 179.474 177.584 0.045 0.000 1.170 222 A CA 1.679 53.735 52.037 0.031 0.000 0.636 222 A CB -0.704 18.342 19.000 0.076 0.000 0.810 222 A HN 0.949 nan 8.150 nan 0.000 0.448 223 H N -1.714 117.365 119.070 0.014 0.000 2.533 223 H HA 0.411 4.968 4.556 0.001 0.000 0.271 223 H C -0.119 175.191 175.328 -0.031 0.000 1.000 223 H CA -0.200 55.848 56.048 -0.000 0.000 1.149 223 H CB -0.480 29.293 29.762 0.018 0.000 1.375 223 H HN 0.409 nan 8.280 nan 0.000 0.582 224 I N 3.140 123.522 120.570 -0.313 0.000 2.418 224 I HA 0.125 4.295 4.170 0.001 0.000 0.287 224 I C -0.630 175.410 176.117 -0.129 0.000 1.008 224 I CA -1.016 60.142 61.300 -0.237 0.000 1.104 224 I CB 1.752 39.575 38.000 -0.296 0.000 1.264 224 I HN 0.109 nan 8.210 nan 0.000 0.438 225 D N 4.810 125.164 120.400 -0.077 0.000 2.487 225 D HA 0.273 4.913 4.640 0.001 0.000 0.262 225 D C 1.065 177.345 176.300 -0.035 0.000 1.130 225 D CA -0.691 53.282 54.000 -0.046 0.000 1.038 225 D CB 0.833 41.617 40.800 -0.027 0.000 1.142 225 D HN 0.156 nan 8.370 nan 0.000 0.575 226 R N -0.757 119.729 120.500 -0.023 0.000 2.091 226 R HA -0.114 4.226 4.340 0.001 0.000 0.238 226 R C 1.877 178.170 176.300 -0.011 0.000 1.136 226 R CA 1.685 57.775 56.100 -0.017 0.000 0.959 226 R CB -0.779 29.515 30.300 -0.009 0.000 0.856 226 R HN 0.511 nan 8.270 nan 0.000 0.437 227 Q N 0.220 120.013 119.800 -0.012 0.000 2.167 227 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 227 Q C 2.000 177.993 176.000 -0.012 0.000 0.970 227 Q CA 1.465 57.260 55.803 -0.014 0.000 0.855 227 Q CB -0.084 28.645 28.738 -0.016 0.000 0.911 227 Q HN 0.590 nan 8.270 nan 0.000 0.438 228 Q N -0.308 119.491 119.800 -0.002 0.000 2.187 228 Q HA -0.011 4.329 4.340 0.001 0.000 0.199 228 Q C 2.046 178.107 176.000 0.102 0.000 0.957 228 Q CA 0.483 56.305 55.803 0.032 0.000 0.857 228 Q CB 0.168 28.914 28.738 0.014 0.000 0.929 228 Q HN 0.281 nan 8.270 nan 0.000 0.453 229 I N 1.278 121.877 120.570 0.049 0.000 2.252 229 I HA -0.206 3.965 4.170 0.001 0.000 0.245 229 I C 1.926 178.079 176.117 0.060 0.000 1.102 229 I CA 1.496 62.827 61.300 0.051 0.000 1.385 229 I CB -0.870 37.123 38.000 -0.012 0.000 1.064 229 I HN 0.289 nan 8.210 nan 0.000 0.414 230 E N 0.894 121.106 120.200 0.019 0.000 2.110 230 E HA -0.149 4.201 4.350 0.001 0.000 0.193 230 E C 2.265 178.853 176.600 -0.020 0.000 0.988 230 E CA 1.110 57.510 56.400 0.001 0.000 0.804 230 E CB -0.407 29.287 29.700 -0.010 0.000 0.745 230 E HN 0.554 nan 8.360 nan 0.000 0.458 231 G N -0.009 108.756 108.800 -0.058 0.000 2.499 231 G HA2 -0.236 3.724 3.960 0.001 0.000 0.221 231 G HA3 -0.236 3.724 3.960 0.001 0.000 0.221 231 G C 0.949 175.670 174.900 -0.299 0.000 1.109 231 G CA 0.589 45.571 45.100 -0.196 0.000 0.749 231 G HN 0.202 nan 8.290 nan 0.000 0.568 232 F N 0.252 120.170 119.950 -0.053 0.000 2.735 232 F HA 0.294 4.821 4.527 0.001 0.000 0.308 232 F C 0.615 176.361 175.800 -0.090 0.000 1.112 232 F CA -0.403 57.547 58.000 -0.083 0.000 1.235 232 F CB 1.163 40.084 39.000 -0.132 0.000 1.027 232 F HN -0.077 nan 8.300 nan 0.000 0.528 233 S N 0.091 115.834 115.700 0.071 0.000 2.143 233 S HA 0.187 4.657 4.470 0.001 0.000 0.188 233 S C 0.949 175.551 174.600 0.003 0.000 1.431 233 S CA -0.612 57.601 58.200 0.022 0.000 1.253 233 S CB 0.409 63.610 63.200 0.003 0.000 1.137 233 S HN 0.218 nan 8.310 nan 0.000 0.457 234 K N 1.528 121.933 120.400 0.009 0.000 2.057 234 K HA 0.003 4.323 4.320 0.001 0.000 0.207 234 K C 2.046 178.640 176.600 -0.010 0.000 1.049 234 K CA 0.878 57.166 56.287 0.001 0.000 0.931 234 K CB 0.001 32.509 32.500 0.013 0.000 0.714 234 K HN 0.184 nan 8.250 nan 0.000 0.440 235 R N 0.476 120.966 120.500 -0.017 0.000 2.091 235 R HA -0.081 4.259 4.340 0.001 0.000 0.238 235 R C 2.313 178.585 176.300 -0.046 0.000 1.136 235 R CA 1.524 57.602 56.100 -0.037 0.000 0.959 235 R CB -1.091 29.179 30.300 -0.050 0.000 0.856 235 R HN 0.264 nan 8.270 nan 0.000 0.437 236 T N 1.090 115.621 114.554 -0.038 0.000 2.665 236 T HA -0.197 4.153 4.350 0.001 0.000 0.268 236 T C 1.750 176.436 174.700 -0.024 0.000 1.035 236 T CA 1.660 63.742 62.100 -0.031 0.000 1.151 236 T CB -0.171 68.685 68.868 -0.020 0.000 0.862 236 T HN 0.411 nan 8.240 nan 0.000 0.438 237 E N 0.521 120.712 120.200 -0.015 0.000 2.097 237 E HA -0.220 4.131 4.350 0.001 0.000 0.196 237 E C 2.384 178.980 176.600 -0.007 0.000 1.000 237 E CA 1.273 57.669 56.400 -0.007 0.000 0.804 237 E CB -0.026 29.670 29.700 -0.006 0.000 0.740 237 E HN 0.562 nan 8.360 nan 0.000 0.454 238 Q N -0.250 119.540 119.800 -0.015 0.000 2.079 238 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 238 Q C 2.259 178.241 176.000 -0.029 0.000 0.974 238 Q CA 1.135 56.935 55.803 -0.005 0.000 0.840 238 Q CB 0.042 28.774 28.738 -0.010 0.000 0.898 238 Q HN 0.367 nan 8.270 nan 0.000 0.430 239 I N 0.695 121.201 120.570 -0.106 0.000 2.226 239 I HA -0.231 3.939 4.170 0.001 0.000 0.245 239 I C 2.377 178.308 176.117 -0.310 0.000 1.100 239 I CA 1.309 62.457 61.300 -0.253 0.000 1.374 239 I CB -1.555 36.302 38.000 -0.238 0.000 1.057 239 I HN 0.130 nan 8.210 nan 0.000 0.413 240 A N 0.822 123.578 122.820 -0.106 0.000 1.883 240 A HA -0.271 4.049 4.320 0.001 0.000 0.217 240 A C 2.415 180.025 177.584 0.044 0.000 1.186 240 A CA 2.089 54.136 52.037 0.017 0.000 0.624 240 A CB -0.834 18.199 19.000 0.055 0.000 0.822 240 A HN 0.534 nan 8.150 nan 0.000 0.444 241 E N -1.247 118.972 120.200 0.032 0.000 2.058 241 E HA -0.239 4.111 4.350 0.001 0.000 0.194 241 E C 1.929 178.570 176.600 0.068 0.000 0.997 241 E CA 1.263 57.692 56.400 0.048 0.000 0.801 241 E CB -0.331 29.392 29.700 0.039 0.000 0.746 241 E HN 0.792 nan 8.360 nan 0.000 0.450 242 W N 0.667 121.890 121.300 -0.128 0.000 2.331 242 W HA -0.268 4.392 4.660 0.000 0.000 0.291 242 W C 1.327 177.827 176.519 -0.031 0.000 1.214 242 W CA 1.285 58.557 57.345 -0.121 0.000 1.228 242 W CB -0.301 29.034 29.460 -0.209 0.000 1.135 242 W HN 0.267 nan 8.180 nan 0.000 0.537 243 Y N 0.517 120.955 120.300 0.230 0.000 2.133 243 Y HA -0.105 4.445 4.550 0.001 0.000 0.287 243 Y C 2.853 178.771 175.900 0.031 0.000 1.134 243 Y CA 1.731 59.913 58.100 0.137 0.000 1.133 243 Y CB -1.634 36.892 38.460 0.110 0.000 0.987 243 Y HN -0.066 nan 8.280 nan 0.000 0.502 244 A N 0.175 123.101 122.820 0.177 0.000 1.948 244 A HA -0.188 4.133 4.320 0.001 0.000 0.220 244 A C 2.492 180.071 177.584 -0.008 0.000 1.177 244 A CA 2.213 54.290 52.037 0.067 0.000 0.636 244 A CB -1.232 17.796 19.000 0.046 0.000 0.815 244 A HN 0.414 nan 8.150 nan 0.000 0.449 245 A N -0.801 121.975 122.820 -0.074 0.000 1.877 245 A HA -0.118 4.203 4.320 0.001 0.000 0.216 245 A C 2.140 179.600 177.584 -0.206 0.000 1.186 245 A CA 1.305 53.229 52.037 -0.188 0.000 0.620 245 A CB -0.386 18.406 19.000 -0.346 0.000 0.822 245 A HN 0.370 nan 8.150 nan 0.000 0.443 246 R N -0.954 119.419 120.500 -0.211 0.000 2.323 246 R HA 0.052 4.392 4.340 0.001 0.000 0.198 246 R C 1.482 177.772 176.300 -0.016 0.000 0.988 246 R CA 0.767 56.798 56.100 -0.116 0.000 1.041 246 R CB -0.564 29.719 30.300 -0.027 0.000 0.926 246 R HN 0.792 nan 8.270 nan 0.000 0.476 247 G N 1.024 109.821 108.800 -0.006 0.000 2.228 247 G HA2 -0.310 3.650 3.960 0.001 0.000 0.270 247 G HA3 -0.310 3.650 3.960 0.001 0.000 0.270 247 G C 0.336 175.252 174.900 0.027 0.000 0.976 247 G CA 0.392 45.498 45.100 0.009 0.000 0.636 247 G HN 0.198 nan 8.290 nan 0.000 0.542 248 L N 0.387 121.646 121.223 0.060 0.000 2.435 248 L HA 0.540 4.880 4.340 0.001 0.000 0.258 248 L C 0.592 177.432 176.870 -0.050 0.000 1.257 248 L CA 0.595 55.452 54.840 0.029 0.000 0.823 248 L CB 0.328 42.449 42.059 0.103 0.000 1.111 248 L HN 0.229 nan 8.230 nan 0.000 0.543 249 D N -0.388 119.904 120.400 -0.180 0.000 2.649 249 D HA 0.356 4.996 4.640 0.001 0.000 0.249 249 D C -1.807 174.240 176.300 -0.421 0.000 1.112 249 D CA -1.441 52.431 54.000 -0.214 0.000 0.850 249 D CB 2.026 42.756 40.800 -0.116 0.000 1.399 249 D HN 0.157 nan 8.370 nan 0.000 0.503 250 P HA -0.136 nan 4.420 nan 0.000 0.216 250 P C 0.637 177.816 177.300 -0.202 0.000 1.153 250 P CA 1.041 63.928 63.100 -0.356 0.000 0.848 250 P CB 0.523 32.192 31.700 -0.052 0.000 0.787 251 N N 0.456 119.081 118.700 -0.125 0.000 2.092 251 N HA -0.055 4.685 4.740 0.001 0.000 0.189 251 N C 0.933 176.397 175.510 -0.077 0.000 1.040 251 N CA 1.178 54.185 53.050 -0.072 0.000 0.845 251 N CB -0.776 37.685 38.487 -0.043 0.000 1.017 251 N HN 0.234 nan 8.380 nan 0.000 0.426 252 S N 1.382 117.028 115.700 -0.089 0.000 2.423 252 S HA 0.609 5.080 4.470 0.001 0.000 0.317 252 S C -0.187 174.353 174.600 -0.099 0.000 1.065 252 S CA -0.714 57.443 58.200 -0.072 0.000 1.111 252 S CB 0.714 63.885 63.200 -0.048 0.000 0.968 252 S HN 0.091 nan 8.310 nan 0.000 0.474 253 V N 0.094 119.957 119.914 -0.084 0.000 3.147 253 V HA 0.767 4.888 4.120 0.001 0.000 0.299 253 V C 0.181 176.259 176.094 -0.026 0.000 1.302 253 V CA -0.894 61.362 62.300 -0.073 0.000 1.015 253 V CB 0.994 32.734 31.823 -0.139 0.000 1.086 253 V HN 0.953 nan 8.190 nan 0.000 0.437 254 S N 1.770 117.468 115.700 -0.002 0.000 2.634 254 S HA 0.450 4.921 4.470 0.001 0.000 0.261 254 S C 0.881 175.491 174.600 0.017 0.000 1.271 254 S CA 0.226 58.432 58.200 0.010 0.000 0.985 254 S CB 1.119 64.329 63.200 0.017 0.000 0.968 254 S HN 1.335 nan 8.310 nan 0.000 0.568 255 L N 0.289 121.521 121.223 0.014 0.000 2.201 255 L HA 0.131 4.471 4.340 0.001 0.000 0.212 255 L C 2.387 179.264 176.870 0.013 0.000 1.105 255 L CA 1.906 56.753 54.840 0.011 0.000 0.775 255 L CB -0.807 41.257 42.059 0.008 0.000 0.913 255 L HN 0.957 nan 8.230 nan 0.000 0.440 256 E N -1.453 118.759 120.200 0.020 0.000 2.230 256 E HA -0.142 4.208 4.350 0.001 0.000 0.192 256 E C 2.040 178.663 176.600 0.038 0.000 0.987 256 E CA 0.536 56.949 56.400 0.022 0.000 0.841 256 E CB 0.114 29.828 29.700 0.024 0.000 0.783 256 E HN 0.627 nan 8.360 nan 0.000 0.481 257 Q N -0.323 119.511 119.800 0.056 0.000 2.302 257 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 257 Q C 1.842 177.926 176.000 0.140 0.000 0.936 257 Q CA 0.506 56.371 55.803 0.103 0.000 0.886 257 Q CB 0.223 29.021 28.738 0.101 0.000 0.986 257 Q HN 0.027 nan 8.270 nan 0.000 0.487 258 K N 0.927 121.388 120.400 0.101 0.000 2.116 258 K HA -0.109 4.211 4.320 0.001 0.000 0.203 258 K C 1.828 178.446 176.600 0.031 0.000 1.052 258 K CA 0.932 57.293 56.287 0.124 0.000 0.952 258 K CB 0.245 32.793 32.500 0.080 0.000 0.729 258 K HN 0.135 nan 8.250 nan 0.000 0.446 259 Q N -0.451 119.344 119.800 -0.008 0.000 2.297 259 Q HA -0.037 4.303 4.340 0.001 0.000 0.204 259 Q C 1.800 177.733 176.000 -0.111 0.000 0.962 259 Q CA 0.851 56.619 55.803 -0.057 0.000 0.879 259 Q CB 0.163 28.876 28.738 -0.043 0.000 0.947 259 Q HN 0.329 nan 8.270 nan 0.000 0.462 260 A N 1.087 123.850 122.820 -0.096 0.000 1.841 260 A HA -0.042 4.278 4.320 0.001 0.000 0.214 260 A C 2.201 179.492 177.584 -0.488 0.000 1.195 260 A CA 1.370 53.303 52.037 -0.175 0.000 0.611 260 A CB -0.786 18.207 19.000 -0.011 0.000 0.835 260 A HN 0.365 nan 8.150 nan 0.000 0.443 261 A N -0.967 121.566 122.820 -0.479 0.000 2.259 261 A HA -0.044 4.276 4.320 0.001 0.000 0.212 261 A C 1.905 179.107 177.584 -0.637 0.000 1.178 261 A CA 1.586 53.105 52.037 -0.863 0.000 0.734 261 A CB -0.318 18.370 19.000 -0.521 0.000 0.774 261 A HN 0.588 nan 8.150 nan 0.000 0.481 262 K N -1.466 118.681 120.400 -0.422 0.000 2.262 262 K HA 0.141 4.462 4.320 0.001 0.000 0.200 262 K C 1.659 178.088 176.600 -0.284 0.000 1.058 262 K CA 0.808 56.920 56.287 -0.292 0.000 0.974 262 K CB 0.112 32.507 32.500 -0.176 0.000 0.910 262 K HN 0.237 nan 8.250 nan 0.000 0.484 263 V N 1.857 121.599 119.914 -0.286 0.000 2.346 263 V HA -0.125 3.995 4.120 0.001 0.000 0.244 263 V C 2.133 178.059 176.094 -0.279 0.000 1.037 263 V CA 1.374 63.541 62.300 -0.222 0.000 1.029 263 V CB -0.240 31.488 31.823 -0.158 0.000 0.663 263 V HN 0.211 nan 8.190 nan 0.000 0.454 264 L N 0.838 121.790 121.223 -0.451 0.000 2.156 264 L HA -0.085 4.255 4.340 0.001 0.000 0.208 264 L C 2.644 179.181 176.870 -0.554 0.000 1.095 264 L CA 1.520 56.065 54.840 -0.491 0.000 0.770 264 L CB -0.498 41.214 42.059 -0.579 0.000 0.914 264 L HN 0.540 nan 8.230 nan 0.000 0.439 265 S N -0.473 114.760 115.700 -0.779 0.000 2.474 265 S HA -0.173 4.297 4.470 0.001 0.000 0.235 265 S C 1.299 175.823 174.600 -0.126 0.000 0.997 265 S CA 0.043 58.046 58.200 -0.329 0.000 0.949 265 S CB -0.352 62.660 63.200 -0.314 0.000 0.766 265 S HN 0.251 nan 8.310 nan 0.000 0.517 266 R N 2.397 122.799 120.500 -0.163 0.000 2.457 266 R HA 0.412 4.752 4.340 0.001 0.000 0.335 266 R C 0.316 176.591 176.300 -0.042 0.000 1.003 266 R CA 0.343 56.389 56.100 -0.091 0.000 1.003 266 R CB -0.371 29.871 30.300 -0.098 0.000 0.950 266 R HN 0.477 nan 8.270 nan 0.000 0.428 267 A N 3.914 126.725 122.820 -0.015 0.000 2.366 267 A HA 0.190 4.511 4.320 0.001 0.000 0.249 267 A C -0.272 177.310 177.584 -0.003 0.000 1.084 267 A CA -0.319 51.720 52.037 0.003 0.000 0.794 267 A CB 0.454 19.462 19.000 0.014 0.000 1.034 267 A HN 0.604 nan 8.150 nan 0.000 0.491 268 K N 0.418 120.819 120.400 0.001 0.000 2.205 268 K HA 0.468 4.789 4.320 0.001 0.000 0.279 268 K C -0.266 176.335 176.600 0.001 0.000 1.027 268 K CA -0.116 56.169 56.287 -0.002 0.000 0.932 268 K CB 0.898 33.396 32.500 -0.002 0.000 1.032 268 K HN 0.608 nan 8.250 nan 0.000 0.466 269 K N 0.663 121.062 120.400 -0.000 0.000 2.380 269 K HA 0.573 4.893 4.320 0.001 0.000 0.243 269 K C -0.675 175.925 176.600 0.000 0.000 1.071 269 K CA -0.638 55.652 56.287 0.004 0.000 0.942 269 K CB 1.507 34.012 32.500 0.009 0.000 1.324 269 K HN 0.640 nan 8.250 nan 0.000 0.517 270 T N -1.601 112.954 114.554 0.002 0.000 2.804 270 T HA 0.492 4.842 4.350 0.001 0.000 0.290 270 T C -0.381 174.317 174.700 -0.004 0.000 1.099 270 T CA -0.608 61.490 62.100 -0.003 0.000 1.011 270 T CB 1.032 69.898 68.868 -0.003 0.000 1.291 270 T HN 0.433 nan 8.240 nan 0.000 0.523 271 S N -0.270 115.425 115.700 -0.009 0.000 2.634 271 S HA 0.559 5.030 4.470 0.001 0.000 0.254 271 S C -0.673 173.918 174.600 -0.015 0.000 1.299 271 S CA -0.400 57.793 58.200 -0.013 0.000 0.974 271 S CB 0.762 63.952 63.200 -0.015 0.000 1.001 271 S HN 0.685 nan 8.310 nan 0.000 0.584 272 V N 1.371 121.270 119.914 -0.024 0.000 2.789 272 V HA 0.249 4.369 4.120 0.001 0.000 0.300 272 V C -1.590 174.471 176.094 -0.054 0.000 1.184 272 V CA -0.848 61.429 62.300 -0.038 0.000 0.930 272 V CB 2.069 33.872 31.823 -0.033 0.000 1.041 272 V HN 0.896 nan 8.190 nan 0.000 0.430 273 D N 5.779 126.141 120.400 -0.064 0.000 2.348 273 D HA 0.104 4.745 4.640 0.001 0.000 0.259 273 D C 1.178 177.412 176.300 -0.110 0.000 1.296 273 D CA 0.096 54.053 54.000 -0.072 0.000 0.931 273 D CB 0.863 41.625 40.800 -0.063 0.000 1.067 273 D HN 0.606 nan 8.370 nan 0.000 0.503 274 R N 3.775 124.212 120.500 -0.105 0.000 2.092 274 R HA -0.151 4.189 4.340 0.001 0.000 0.231 274 R C 1.589 177.787 176.300 -0.170 0.000 1.119 274 R CA 1.282 57.296 56.100 -0.144 0.000 0.970 274 R CB -0.094 30.148 30.300 -0.096 0.000 0.864 274 R HN 0.621 nan 8.270 nan 0.000 0.440 275 E N -0.185 119.944 120.200 -0.118 0.000 2.110 275 E HA -0.141 4.209 4.350 0.001 0.000 0.193 275 E C 1.648 178.168 176.600 -0.133 0.000 0.988 275 E CA 1.258 57.592 56.400 -0.109 0.000 0.804 275 E CB -0.065 29.593 29.700 -0.070 0.000 0.745 275 E HN 0.442 nan 8.360 nan 0.000 0.458 276 A N 0.561 123.300 122.820 -0.134 0.000 2.016 276 A HA -0.056 4.264 4.320 0.001 0.000 0.217 276 A C 2.025 179.485 177.584 -0.208 0.000 1.162 276 A CA 0.639 52.597 52.037 -0.131 0.000 0.662 276 A CB -0.391 18.552 19.000 -0.096 0.000 0.812 276 A HN 0.365 nan 8.150 nan 0.000 0.450 277 L N -0.304 120.731 121.223 -0.313 0.000 2.046 277 L HA -0.103 4.238 4.340 0.001 0.000 0.208 277 L C 2.396 178.746 176.870 -0.866 0.000 1.077 277 L CA 1.734 56.236 54.840 -0.562 0.000 0.747 277 L CB -0.585 41.095 42.059 -0.630 0.000 0.896 277 L HN 0.271 nan 8.230 nan 0.000 0.432 278 R N -0.195 119.907 120.500 -0.664 0.000 2.080 278 R HA -0.136 4.205 4.340 0.001 0.000 0.236 278 R C 2.112 178.338 176.300 -0.124 0.000 1.137 278 R CA 1.643 57.502 56.100 -0.400 0.000 0.943 278 R CB -0.887 29.301 30.300 -0.186 0.000 0.846 278 R HN 0.517 nan 8.270 nan 0.000 0.431 279 A N 0.647 123.404 122.820 -0.106 0.000 2.019 279 A HA -0.184 4.137 4.320 0.001 0.000 0.219 279 A C 2.077 179.676 177.584 0.024 0.000 1.164 279 A CA 1.591 53.618 52.037 -0.015 0.000 0.644 279 A CB -0.419 18.564 19.000 -0.027 0.000 0.805 279 A HN 0.517 nan 8.150 nan 0.000 0.449 280 E N -1.042 119.136 120.200 -0.038 0.000 2.047 280 E HA -0.206 4.144 4.350 0.001 0.000 0.191 280 E C 1.748 178.492 176.600 0.240 0.000 0.987 280 E CA 1.234 57.657 56.400 0.040 0.000 0.799 280 E CB -0.202 29.477 29.700 -0.036 0.000 0.752 280 E HN 0.770 nan 8.360 nan 0.000 0.449 281 W N 1.374 122.767 121.300 0.156 0.000 2.335 281 W HA -0.170 4.490 4.660 0.001 0.000 0.311 281 W C 2.278 178.971 176.519 0.290 0.000 1.213 281 W CA 0.850 58.364 57.345 0.281 0.000 1.274 281 W CB -1.122 28.437 29.460 0.165 0.000 1.148 281 W HN 0.291 nan 8.180 nan 0.000 0.498 282 Q N -0.345 119.699 119.800 0.407 0.000 2.096 282 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 282 Q C 2.439 178.600 176.000 0.268 0.000 0.982 282 Q CA 2.123 58.110 55.803 0.307 0.000 0.850 282 Q CB -0.610 28.243 28.738 0.192 0.000 0.901 282 Q HN 0.196 nan 8.270 nan 0.000 0.422 283 A N 0.223 123.168 122.820 0.208 0.000 1.930 283 A HA -0.144 4.177 4.320 0.001 0.000 0.217 283 A C 2.213 179.883 177.584 0.144 0.000 1.175 283 A CA 1.673 53.797 52.037 0.145 0.000 0.627 283 A CB -0.727 18.331 19.000 0.097 0.000 0.815 283 A HN 0.306 nan 8.150 nan 0.000 0.443 284 T N 0.470 115.134 114.554 0.183 0.000 2.746 284 T HA -0.044 4.307 4.350 0.001 0.000 0.267 284 T C 2.236 177.011 174.700 0.126 0.000 1.039 284 T CA 1.580 63.726 62.100 0.077 0.000 1.142 284 T CB -0.469 68.379 68.868 -0.034 0.000 0.866 284 T HN 0.590 nan 8.240 nan 0.000 0.444 285 A N 2.025 125.078 122.820 0.389 0.000 1.883 285 A HA -0.166 4.154 4.320 0.001 0.000 0.217 285 A C 2.264 179.952 177.584 0.173 0.000 1.186 285 A CA 1.596 53.864 52.037 0.386 0.000 0.624 285 A CB -0.439 18.884 19.000 0.538 0.000 0.822 285 A HN 0.462 nan 8.150 nan 0.000 0.444 286 K N -0.734 119.762 120.400 0.159 0.000 2.097 286 K HA -0.128 4.192 4.320 0.001 0.000 0.205 286 K C 2.043 178.674 176.600 0.051 0.000 1.050 286 K CA 1.132 57.473 56.287 0.091 0.000 0.938 286 K CB -0.111 32.445 32.500 0.093 0.000 0.718 286 K HN 0.517 nan 8.250 nan 0.000 0.442 287 E N 1.442 121.671 120.200 0.049 0.000 2.107 287 E HA -0.112 4.238 4.350 0.001 0.000 0.191 287 E C 1.826 178.423 176.600 -0.006 0.000 0.982 287 E CA 0.812 57.220 56.400 0.014 0.000 0.809 287 E CB 0.059 29.760 29.700 0.002 0.000 0.756 287 E HN 0.268 nan 8.360 nan 0.000 0.459 288 L N -0.321 120.897 121.223 -0.008 0.000 2.551 288 L HA 0.026 4.366 4.340 0.001 0.000 0.228 288 L C 1.328 178.190 176.870 -0.015 0.000 1.153 288 L CA 0.622 55.449 54.840 -0.022 0.000 0.851 288 L CB -0.146 41.897 42.059 -0.026 0.000 0.959 288 L HN 0.307 nan 8.230 nan 0.000 0.451 289 G N 0.831 109.625 108.800 -0.010 0.000 2.160 289 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 289 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 289 G C 0.113 174.978 174.900 -0.058 0.000 1.022 289 G CA -0.306 44.781 45.100 -0.023 0.000 0.741 289 G HN 0.288 nan 8.290 nan 0.000 0.508 290 I N 0.944 121.453 120.570 -0.101 0.000 2.325 290 I HA 0.266 4.436 4.170 0.001 0.000 0.291 290 I C -0.132 175.777 176.117 -0.347 0.000 1.019 290 I CA -0.536 60.609 61.300 -0.259 0.000 1.302 290 I CB 1.177 38.931 38.000 -0.411 0.000 1.401 290 I HN 0.055 nan 8.210 nan 0.000 0.485 291 D N 5.704 125.953 120.400 -0.252 0.000 2.233 291 D HA 0.234 4.874 4.640 0.001 0.000 0.240 291 D C 0.176 176.389 176.300 -0.145 0.000 1.074 291 D CA -0.182 53.729 54.000 -0.148 0.000 0.838 291 D CB 0.925 41.705 40.800 -0.035 0.000 1.124 291 D HN 0.305 nan 8.370 nan 0.000 0.475 292 F N 1.679 121.703 119.950 0.123 0.000 2.776 292 F HA 0.124 4.651 4.527 0.001 0.000 0.300 292 F C 1.069 176.913 175.800 0.074 0.000 1.116 292 F CA -0.023 58.070 58.000 0.155 0.000 1.375 292 F CB 0.197 39.270 39.000 0.120 0.000 1.109 292 F HN 0.302 nan 8.300 nan 0.000 0.585 293 S N 0.000 115.781 115.700 0.135 0.000 2.498 293 S HA 0.000 4.470 4.470 0.001 0.000 0.327 293 S CA 0.000 58.210 58.200 0.016 0.000 1.107 293 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517