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 2vsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE THFGVKYELW QPEcELTAEL RKTAGVAKMK VNSDLNSFKT LELTKMKLLT DATA SEQUENCE FAAKFPESKE ALTLRALEAA LNTDLRALRD NIANGIDRAV RATAYASEAA DATA SEQUENCE GALFSGIQTL HDATDGTTYc LSASGQGSNG NAAMASQGcK PLALPELLTE DATA SEQUENCE DSYNTDVISD KGFPKISPLT NAQGQGKSGE cGLFQAASGA QATNTGVQFS DATA SEQUENCE GGSRINLGLG AIVASAAQQP TRPDLSDFSG TARNQADTLY GKAHASITEL DATA SEQUENCE LQLAQGPKPG QTEVETMKLL AQKTAALDSI KFQLAASTGK KTSDYKEDEN DATA SEQUENCE LKTEYFGKTE SNIEALWNKV KEEKVKGADP EDPSKESKIS DLNTEEQLQR DATA SEQUENCE VLDYYAVA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.149 174.700 -0.919 0.000 1.109 1 T CA 0.000 61.643 62.100 -0.761 0.000 1.349 1 T CB 0.000 68.749 68.868 -0.198 0.000 0.612 2 H N -0.343 118.480 119.070 -0.411 0.000 2.770 2 H HA -0.121 4.466 4.556 0.052 0.000 0.309 2 H C -0.949 174.307 175.328 -0.120 0.000 1.206 2 H CA 0.754 56.688 56.048 -0.191 0.000 1.147 2 H CB -1.732 27.932 29.762 -0.163 0.000 1.422 2 H HN 0.463 nan 8.280 nan 0.000 0.420 3 F N 0.553 120.582 119.950 0.133 0.000 2.396 3 F HA 0.426 4.984 4.527 0.052 0.000 0.343 3 F C 1.752 177.680 175.800 0.213 0.000 1.104 3 F CA 0.413 58.502 58.000 0.149 0.000 1.161 3 F CB 0.962 40.020 39.000 0.096 0.000 1.146 3 F HN 0.154 nan 8.300 nan 0.000 0.522 4 G N 1.365 110.397 108.800 0.387 0.000 2.653 4 G HA2 0.392 4.383 3.960 0.052 0.000 0.265 4 G HA3 0.392 4.383 3.960 0.052 0.000 0.265 4 G C -0.814 174.269 174.900 0.306 0.000 1.237 4 G CA -0.594 44.699 45.100 0.323 0.000 0.946 4 G HN 0.469 nan 8.290 nan 0.000 0.522 5 V N 0.623 120.702 119.914 0.274 0.000 2.465 5 V HA 0.240 4.391 4.120 0.052 0.000 0.279 5 V C 0.758 177.046 176.094 0.323 0.000 1.045 5 V CA -0.696 61.736 62.300 0.221 0.000 0.938 5 V CB 1.324 33.279 31.823 0.219 0.000 0.986 5 V HN 0.752 nan 8.190 nan 0.000 0.467 6 K N 2.536 123.071 120.400 0.226 0.000 2.355 6 K HA 0.009 4.361 4.320 0.052 0.000 0.270 6 K C 0.764 177.549 176.600 0.308 0.000 1.003 6 K CA -0.106 56.320 56.287 0.232 0.000 0.957 6 K CB 0.376 32.925 32.500 0.083 0.000 0.939 6 K HN 0.677 nan 8.250 nan 0.000 0.482 7 Y N 2.840 123.200 120.300 0.101 0.000 2.165 7 Y HA -0.215 4.366 4.550 0.052 0.000 0.286 7 Y C 1.275 176.896 175.900 -0.464 0.000 1.155 7 Y CA 1.991 59.923 58.100 -0.278 0.000 1.164 7 Y CB 0.128 38.505 38.460 -0.138 0.000 0.978 7 Y HN 0.766 nan 8.280 nan 0.000 0.513 8 E N -0.348 119.784 120.200 -0.113 0.000 2.401 8 E HA -0.141 4.241 4.350 0.052 0.000 0.199 8 E C 1.801 178.279 176.600 -0.203 0.000 1.023 8 E CA 0.741 57.035 56.400 -0.176 0.000 0.859 8 E CB -0.278 29.392 29.700 -0.051 0.000 0.780 8 E HN 0.397 nan 8.360 nan 0.000 0.523 9 L N -0.104 121.026 121.223 -0.155 0.000 2.269 9 L HA 0.046 4.418 4.340 0.052 0.000 0.200 9 L C 1.616 178.432 176.870 -0.090 0.000 1.069 9 L CA 1.367 56.156 54.840 -0.086 0.000 0.804 9 L CB -1.118 40.943 42.059 0.004 0.000 0.987 9 L HN 0.382 nan 8.230 nan 0.000 0.468 10 W N -0.238 121.001 121.300 -0.102 0.000 2.576 10 W HA -0.005 4.686 4.660 0.052 0.000 0.275 10 W C 1.819 178.243 176.519 -0.158 0.000 1.241 10 W CA 0.285 57.578 57.345 -0.087 0.000 1.328 10 W CB -0.942 28.509 29.460 -0.015 0.000 1.092 10 W HN 0.267 nan 8.180 nan 0.000 0.586 11 Q N 2.196 121.339 119.800 -1.095 0.000 2.096 11 Q HA -0.146 4.226 4.340 0.052 0.000 0.204 11 Q C -0.610 175.104 176.000 -0.476 0.000 0.982 11 Q CA 1.909 57.073 55.803 -1.065 0.000 0.850 11 Q CB -1.646 26.036 28.738 -1.760 0.000 0.901 11 Q HN 0.149 nan 8.270 nan 0.000 0.422 12 P HA -0.080 nan 4.420 nan 0.000 0.225 12 P C 0.385 177.600 177.300 -0.142 0.000 1.148 12 P CA 1.141 64.117 63.100 -0.205 0.000 0.779 12 P CB -0.085 31.513 31.700 -0.169 0.000 0.780 13 E N -1.841 118.291 120.200 -0.113 0.000 2.318 13 E HA -0.037 4.345 4.350 0.052 0.000 0.193 13 E C 1.531 178.127 176.600 -0.007 0.000 0.998 13 E CA 0.504 56.869 56.400 -0.057 0.000 0.859 13 E CB -0.369 29.327 29.700 -0.006 0.000 0.812 13 E HN 0.277 nan 8.360 nan 0.000 0.492 14 c N 1.049 119.655 118.600 0.010 0.000 2.486 14 c HA -0.044 4.557 4.570 0.052 0.000 0.279 14 c C 2.624 176.696 174.090 -0.031 0.000 1.302 14 c CA 0.418 56.768 56.329 0.036 0.000 1.720 14 c CB -0.492 42.086 42.510 0.113 0.000 2.030 14 c HN 0.524 nan 8.230 nan 0.000 0.490 15 E N 0.635 120.793 120.200 -0.070 0.000 2.118 15 E HA -0.265 4.116 4.350 0.052 0.000 0.195 15 E C 1.970 178.540 176.600 -0.050 0.000 0.992 15 E CA 1.201 57.564 56.400 -0.062 0.000 0.804 15 E CB -0.164 29.487 29.700 -0.082 0.000 0.741 15 E HN 0.512 nan 8.360 nan 0.000 0.458 16 L N 0.520 121.700 121.223 -0.071 0.000 2.156 16 L HA -0.067 4.304 4.340 0.052 0.000 0.208 16 L C 2.190 179.013 176.870 -0.080 0.000 1.095 16 L CA 1.733 56.517 54.840 -0.094 0.000 0.770 16 L CB -0.577 41.369 42.059 -0.188 0.000 0.914 16 L HN 0.069 nan 8.230 nan 0.000 0.439 17 T N -0.049 114.472 114.554 -0.055 0.000 2.652 17 T HA -0.194 4.188 4.350 0.052 0.000 0.267 17 T C 1.934 176.606 174.700 -0.047 0.000 1.039 17 T CA 1.544 63.620 62.100 -0.040 0.000 1.153 17 T CB -0.534 68.316 68.868 -0.030 0.000 0.863 17 T HN 0.533 nan 8.240 nan 0.000 0.428 18 A N 1.645 124.434 122.820 -0.052 0.000 1.917 18 A HA -0.195 4.156 4.320 0.052 0.000 0.219 18 A C 2.314 179.904 177.584 0.009 0.000 1.182 18 A CA 1.618 53.634 52.037 -0.036 0.000 0.633 18 A CB -0.469 18.512 19.000 -0.030 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.448 19 E N -0.218 119.995 120.200 0.021 0.000 2.028 19 E HA -0.120 4.261 4.350 0.052 0.000 0.191 19 E C 2.112 178.767 176.600 0.092 0.000 0.988 19 E CA 1.031 57.474 56.400 0.073 0.000 0.799 19 E CB -0.476 29.251 29.700 0.045 0.000 0.755 19 E HN 0.656 nan 8.360 nan 0.000 0.447 20 L N 0.664 121.900 121.223 0.022 0.000 2.089 20 L HA -0.225 4.146 4.340 0.052 0.000 0.213 20 L C 2.594 179.527 176.870 0.104 0.000 1.079 20 L CA 1.300 56.166 54.840 0.043 0.000 0.758 20 L CB -0.383 41.683 42.059 0.011 0.000 0.891 20 L HN 0.034 nan 8.230 nan 0.000 0.433 21 R N -0.047 120.495 120.500 0.069 0.000 2.249 21 R HA -0.167 4.205 4.340 0.052 0.000 0.230 21 R C 2.074 178.425 176.300 0.085 0.000 1.121 21 R CA 0.973 57.107 56.100 0.057 0.000 0.997 21 R CB -0.170 30.138 30.300 0.014 0.000 0.867 21 R HN 0.396 nan 8.270 nan 0.000 0.465 22 K N -0.542 119.948 120.400 0.150 0.000 2.365 22 K HA -0.034 4.317 4.320 0.052 0.000 0.199 22 K C 1.733 178.409 176.600 0.126 0.000 1.045 22 K CA 1.172 57.542 56.287 0.139 0.000 0.962 22 K CB 0.123 32.739 32.500 0.193 0.000 0.759 22 K HN 0.133 nan 8.250 nan 0.000 0.469 23 T N 1.401 116.098 114.554 0.238 0.000 2.665 23 T HA -0.238 4.144 4.350 0.052 0.000 0.268 23 T C 2.032 176.770 174.700 0.064 0.000 1.035 23 T CA 1.520 63.730 62.100 0.183 0.000 1.151 23 T CB -0.344 68.646 68.868 0.204 0.000 0.862 23 T HN 0.346 nan 8.240 nan 0.000 0.438 24 A N 1.599 124.449 122.820 0.049 0.000 1.896 24 A HA -0.082 4.270 4.320 0.052 0.000 0.220 24 A C 2.621 180.203 177.584 -0.003 0.000 1.206 24 A CA 2.324 54.373 52.037 0.019 0.000 0.647 24 A CB -1.556 17.453 19.000 0.016 0.000 0.828 24 A HN 0.545 nan 8.150 nan 0.000 0.455 25 G N -1.016 107.776 108.800 -0.014 0.000 2.434 25 G HA2 -0.083 3.908 3.960 0.052 0.000 0.214 25 G HA3 -0.083 3.908 3.960 0.052 0.000 0.214 25 G C 1.530 176.393 174.900 -0.062 0.000 1.202 25 G CA 1.208 46.287 45.100 -0.035 0.000 0.788 25 G HN 0.365 nan 8.290 nan 0.000 0.539 26 V N 1.776 121.625 119.914 -0.108 0.000 2.317 26 V HA -0.246 3.905 4.120 0.052 0.000 0.251 26 V C 3.342 179.383 176.094 -0.088 0.000 1.065 26 V CA 2.309 64.515 62.300 -0.157 0.000 1.049 26 V CB -0.894 30.730 31.823 -0.333 0.000 0.651 26 V HN 0.502 nan 8.190 nan 0.000 0.450 27 A N 0.903 123.695 122.820 -0.048 0.000 1.898 27 A HA -0.236 4.115 4.320 0.052 0.000 0.216 27 A C 2.205 179.775 177.584 -0.023 0.000 1.181 27 A CA 2.086 54.111 52.037 -0.021 0.000 0.620 27 A CB -0.385 18.617 19.000 0.004 0.000 0.819 27 A HN 0.755 nan 8.150 nan 0.000 0.442 28 K N -1.078 119.307 120.400 -0.025 0.000 2.167 28 K HA 0.127 4.478 4.320 0.052 0.000 0.203 28 K C 1.914 178.497 176.600 -0.029 0.000 1.052 28 K CA 1.219 57.492 56.287 -0.024 0.000 0.956 28 K CB -0.331 32.156 32.500 -0.021 0.000 0.735 28 K HN 0.300 nan 8.250 nan 0.000 0.451 29 M N 0.912 120.489 119.600 -0.038 0.000 2.202 29 M HA -0.131 4.380 4.480 0.052 0.000 0.262 29 M C 1.136 177.415 176.300 -0.035 0.000 1.063 29 M CA 1.769 57.045 55.300 -0.039 0.000 1.097 29 M CB -0.039 32.529 32.600 -0.054 0.000 1.382 29 M HN 0.092 nan 8.290 nan 0.000 0.413 30 K N -0.311 120.068 120.400 -0.036 0.000 2.001 30 K HA -0.061 4.290 4.320 0.052 0.000 0.208 30 K C 1.790 178.378 176.600 -0.020 0.000 1.048 30 K CA 1.272 57.542 56.287 -0.028 0.000 0.932 30 K CB -0.827 31.657 32.500 -0.027 0.000 0.715 30 K HN 0.197 nan 8.250 nan 0.000 0.437 31 V N 1.405 121.307 119.914 -0.019 0.000 2.407 31 V HA -0.218 3.933 4.120 0.052 0.000 0.248 31 V C 1.701 177.784 176.094 -0.019 0.000 1.055 31 V CA 1.752 64.041 62.300 -0.018 0.000 1.049 31 V CB -0.593 31.218 31.823 -0.020 0.000 0.662 31 V HN 0.345 nan 8.190 nan 0.000 0.455 32 N N 0.380 119.068 118.700 -0.020 0.000 2.381 32 N HA -0.114 4.657 4.740 0.052 0.000 0.182 32 N C 1.891 177.396 175.510 -0.010 0.000 1.025 32 N CA 1.336 54.376 53.050 -0.017 0.000 0.888 32 N CB -0.078 38.398 38.487 -0.019 0.000 0.965 32 N HN 0.627 nan 8.380 nan 0.000 0.438 33 S N -1.298 114.397 115.700 -0.009 0.000 2.478 33 S HA 0.072 4.573 4.470 0.052 0.000 0.222 33 S C 1.187 175.794 174.600 0.011 0.000 1.008 33 S CA 0.283 58.482 58.200 -0.002 0.000 0.928 33 S CB 0.093 63.288 63.200 -0.009 0.000 0.781 33 S HN 0.102 nan 8.310 nan 0.000 0.518 34 D N 2.188 122.596 120.400 0.013 0.000 2.144 34 D HA 0.067 4.738 4.640 0.052 0.000 0.200 34 D C 1.827 178.164 176.300 0.061 0.000 0.978 34 D CA 0.677 54.699 54.000 0.035 0.000 0.833 34 D CB -0.353 40.462 40.800 0.026 0.000 0.961 34 D HN 0.332 nan 8.370 nan 0.000 0.470 35 L N 0.466 121.703 121.223 0.022 0.000 1.994 35 L HA -0.180 4.191 4.340 0.052 0.000 0.208 35 L C 1.991 178.897 176.870 0.059 0.000 1.071 35 L CA 1.000 55.846 54.840 0.010 0.000 0.745 35 L CB -0.436 41.603 42.059 -0.032 0.000 0.892 35 L HN -0.025 nan 8.230 nan 0.000 0.431 36 N N -0.323 118.400 118.700 0.038 0.000 2.094 36 N HA -0.172 4.599 4.740 0.052 0.000 0.191 36 N C 1.977 177.523 175.510 0.059 0.000 1.023 36 N CA 1.567 54.642 53.050 0.041 0.000 0.857 36 N CB -0.361 38.137 38.487 0.017 0.000 1.013 36 N HN 0.158 nan 8.380 nan 0.000 0.426 37 S N 0.260 115.997 115.700 0.060 0.000 2.353 37 S HA -0.137 4.364 4.470 0.052 0.000 0.222 37 S C 1.686 176.340 174.600 0.090 0.000 1.035 37 S CA 0.870 59.100 58.200 0.050 0.000 1.025 37 S CB -0.581 62.643 63.200 0.040 0.000 0.902 37 S HN 0.353 nan 8.310 nan 0.000 0.440 38 F N 2.333 122.271 119.950 -0.021 0.000 2.192 38 F HA -0.156 4.401 4.527 0.051 0.000 0.301 38 F C 1.977 177.768 175.800 -0.014 0.000 1.079 38 F CA 1.342 59.331 58.000 -0.017 0.000 1.303 38 F CB -0.248 38.744 39.000 -0.014 0.000 1.024 38 F HN 0.023 nan 8.300 nan 0.000 0.494 39 K N -0.636 119.922 120.400 0.264 0.000 2.026 39 K HA -0.113 4.238 4.320 0.052 0.000 0.208 39 K C 2.109 178.749 176.600 0.068 0.000 1.048 39 K CA 2.063 58.446 56.287 0.160 0.000 0.929 39 K CB -0.845 31.712 32.500 0.095 0.000 0.713 39 K HN 0.152 nan 8.250 nan 0.000 0.439 40 T N 1.035 115.606 114.554 0.029 0.000 2.812 40 T HA 0.025 4.406 4.350 0.052 0.000 0.264 40 T C 1.678 176.347 174.700 -0.052 0.000 1.042 40 T CA 0.811 62.903 62.100 -0.014 0.000 1.140 40 T CB -0.120 68.732 68.868 -0.025 0.000 0.870 40 T HN 0.045 nan 8.240 nan 0.000 0.445 41 L N 0.872 122.046 121.223 -0.081 0.000 2.046 41 L HA -0.086 4.286 4.340 0.052 0.000 0.208 41 L C 2.887 179.670 176.870 -0.146 0.000 1.077 41 L CA 1.155 55.916 54.840 -0.132 0.000 0.747 41 L CB -0.590 41.363 42.059 -0.178 0.000 0.896 41 L HN 0.156 nan 8.230 nan 0.000 0.432 42 E N 0.244 120.343 120.200 -0.169 0.000 2.097 42 E HA -0.254 4.127 4.350 0.052 0.000 0.196 42 E C 2.181 178.757 176.600 -0.040 0.000 1.000 42 E CA 1.366 57.693 56.400 -0.121 0.000 0.804 42 E CB -0.253 29.426 29.700 -0.035 0.000 0.740 42 E HN 0.294 nan 8.360 nan 0.000 0.454 43 L N 0.490 121.702 121.223 -0.018 0.000 2.072 43 L HA -0.101 4.271 4.340 0.052 0.000 0.205 43 L C 2.289 179.164 176.870 0.009 0.000 1.079 43 L CA 1.564 56.409 54.840 0.008 0.000 0.752 43 L CB -0.582 41.485 42.059 0.014 0.000 0.906 43 L HN 0.048 nan 8.230 nan 0.000 0.436 44 T N -0.230 114.307 114.554 -0.028 0.000 2.737 44 T HA -0.214 4.167 4.350 0.052 0.000 0.265 44 T C 1.594 176.297 174.700 0.005 0.000 1.038 44 T CA 1.707 63.786 62.100 -0.034 0.000 1.144 44 T CB -0.235 68.569 68.868 -0.106 0.000 0.866 44 T HN 0.441 nan 8.240 nan 0.000 0.434 45 K N 0.675 121.063 120.400 -0.021 0.000 2.574 45 K HA 0.134 4.485 4.320 0.052 0.000 0.193 45 K C 1.740 178.360 176.600 0.033 0.000 1.035 45 K CA 1.026 57.312 56.287 -0.002 0.000 0.982 45 K CB -0.179 32.297 32.500 -0.040 0.000 0.795 45 K HN 0.314 nan 8.250 nan 0.000 0.491 46 M N -0.120 119.509 119.600 0.048 0.000 2.571 46 M HA 0.133 4.644 4.480 0.052 0.000 0.259 46 M C 1.387 177.749 176.300 0.105 0.000 1.205 46 M CA 0.430 55.771 55.300 0.069 0.000 1.138 46 M CB 0.483 33.117 32.600 0.057 0.000 1.329 46 M HN 0.039 nan 8.290 nan 0.000 0.503 47 K N 0.867 121.346 120.400 0.131 0.000 2.211 47 K HA 0.010 4.361 4.320 0.052 0.000 0.203 47 K C 1.735 178.459 176.600 0.206 0.000 1.050 47 K CA 0.979 57.379 56.287 0.189 0.000 0.945 47 K CB 0.003 32.672 32.500 0.283 0.000 0.732 47 K HN 0.315 nan 8.250 nan 0.000 0.451 48 L N 0.523 121.858 121.223 0.187 0.000 2.072 48 L HA -0.106 4.265 4.340 0.052 0.000 0.205 48 L C 2.220 179.185 176.870 0.159 0.000 1.079 48 L CA 0.932 55.875 54.840 0.171 0.000 0.752 48 L CB -0.471 41.668 42.059 0.132 0.000 0.906 48 L HN 0.174 nan 8.230 nan 0.000 0.436 49 L N 0.024 121.321 121.223 0.125 0.000 2.131 49 L HA -0.165 4.206 4.340 0.052 0.000 0.210 49 L C 2.846 179.785 176.870 0.115 0.000 1.092 49 L CA 1.795 56.701 54.840 0.111 0.000 0.759 49 L CB -0.884 41.225 42.059 0.083 0.000 0.903 49 L HN 0.485 nan 8.230 nan 0.000 0.435 50 T N -2.831 111.799 114.554 0.127 0.000 2.812 50 T HA -0.227 4.154 4.350 0.052 0.000 0.264 50 T C 1.723 176.443 174.700 0.034 0.000 1.042 50 T CA 0.822 62.987 62.100 0.109 0.000 1.140 50 T CB -0.692 68.254 68.868 0.130 0.000 0.870 50 T HN 0.202 nan 8.240 nan 0.000 0.445 51 F N 2.895 122.811 119.950 -0.057 0.000 2.069 51 F HA 0.092 4.651 4.527 0.054 0.000 0.298 51 F C 2.710 178.450 175.800 -0.100 0.000 1.113 51 F CA 1.254 59.194 58.000 -0.100 0.000 1.214 51 F CB -0.816 38.183 39.000 -0.001 0.000 0.978 51 F HN 0.248 nan 8.300 nan 0.000 0.474 52 A N -0.066 122.921 122.820 0.279 0.000 2.076 52 A HA -0.042 4.310 4.320 0.052 0.000 0.220 52 A C 2.235 179.807 177.584 -0.019 0.000 1.160 52 A CA 1.580 53.721 52.037 0.174 0.000 0.653 52 A CB -1.374 17.729 19.000 0.172 0.000 0.801 52 A HN 0.520 nan 8.150 nan 0.000 0.455 53 A N -0.580 122.177 122.820 -0.106 0.000 1.975 53 A HA 0.023 4.374 4.320 0.052 0.000 0.215 53 A C 2.073 179.371 177.584 -0.478 0.000 1.170 53 A CA 1.470 53.412 52.037 -0.159 0.000 0.656 53 A CB -0.276 18.712 19.000 -0.021 0.000 0.821 53 A HN 0.489 nan 8.150 nan 0.000 0.449 54 K N -1.201 118.688 120.400 -0.851 0.000 2.001 54 K HA -0.064 4.287 4.320 0.052 0.000 0.208 54 K C -0.445 175.605 176.600 -0.917 0.000 1.048 54 K CA 1.137 56.641 56.287 -1.304 0.000 0.932 54 K CB -0.143 31.441 32.500 -1.526 0.000 0.715 54 K HN 0.364 nan 8.250 nan 0.000 0.437 55 F N 1.771 121.420 119.950 -0.503 0.000 2.732 55 F HA 0.274 4.846 4.527 0.074 0.000 0.312 55 F C -1.803 173.897 175.800 -0.166 0.000 1.240 55 F CA -2.655 55.144 58.000 -0.336 0.000 1.211 55 F CB 0.900 39.635 39.000 -0.443 0.000 1.331 55 F HN 0.112 nan 8.300 nan 0.000 0.537 56 P HA -0.245 nan 4.420 nan 0.000 0.218 56 P C 0.607 177.940 177.300 0.054 0.000 1.146 56 P CA 1.711 64.826 63.100 0.025 0.000 0.820 56 P CB 0.267 31.968 31.700 0.002 0.000 0.778 57 E N -0.082 120.153 120.200 0.058 0.000 2.447 57 E HA 0.032 4.414 4.350 0.052 0.000 0.195 57 E C 1.170 177.802 176.600 0.055 0.000 1.028 57 E CA -0.084 56.345 56.400 0.048 0.000 0.876 57 E CB -0.843 28.879 29.700 0.037 0.000 0.885 57 E HN 0.321 nan 8.360 nan 0.000 0.500 58 S N 0.365 116.113 115.700 0.079 0.000 2.671 58 S HA 0.252 4.753 4.470 0.052 0.000 0.272 58 S C 1.008 175.668 174.600 0.101 0.000 1.174 58 S CA -0.696 57.547 58.200 0.072 0.000 1.004 58 S CB 1.201 64.439 63.200 0.064 0.000 1.077 58 S HN 0.091 nan 8.310 nan 0.000 0.553 59 K N -0.099 120.360 120.400 0.097 0.000 2.352 59 K HA 0.111 4.462 4.320 0.052 0.000 0.194 59 K C 1.064 177.758 176.600 0.155 0.000 1.038 59 K CA 0.519 56.881 56.287 0.125 0.000 1.023 59 K CB -0.197 32.356 32.500 0.088 0.000 0.840 59 K HN 0.550 nan 8.250 nan 0.000 0.519 60 E N 1.460 121.760 120.200 0.166 0.000 2.017 60 E HA -0.079 4.302 4.350 0.052 0.000 0.193 60 E C 1.948 178.681 176.600 0.222 0.000 0.997 60 E CA 1.832 58.341 56.400 0.182 0.000 0.804 60 E CB -0.427 29.430 29.700 0.261 0.000 0.757 60 E HN 0.402 nan 8.360 nan 0.000 0.448 61 A N 1.336 124.335 122.820 0.299 0.000 1.958 61 A HA -0.216 4.135 4.320 0.052 0.000 0.221 61 A C 2.102 179.779 177.584 0.155 0.000 1.178 61 A CA 1.416 53.601 52.037 0.246 0.000 0.642 61 A CB -0.700 18.425 19.000 0.209 0.000 0.816 61 A HN 0.291 nan 8.150 nan 0.000 0.453 62 L N -0.178 121.122 121.223 0.129 0.000 2.046 62 L HA -0.119 4.252 4.340 0.052 0.000 0.208 62 L C 2.308 179.213 176.870 0.059 0.000 1.077 62 L CA 2.864 57.748 54.840 0.074 0.000 0.747 62 L CB -1.671 40.433 42.059 0.076 0.000 0.896 62 L HN 0.438 nan 8.230 nan 0.000 0.432 63 T N 0.438 115.063 114.554 0.118 0.000 2.812 63 T HA -0.095 4.286 4.350 0.052 0.000 0.264 63 T C 2.111 176.915 174.700 0.173 0.000 1.042 63 T CA 1.120 63.316 62.100 0.159 0.000 1.140 63 T CB -0.185 68.818 68.868 0.225 0.000 0.870 63 T HN 0.272 nan 8.240 nan 0.000 0.445 64 L N 0.549 121.859 121.223 0.145 0.000 2.131 64 L HA -0.071 4.300 4.340 0.052 0.000 0.210 64 L C 2.848 179.781 176.870 0.105 0.000 1.092 64 L CA 1.302 56.216 54.840 0.124 0.000 0.759 64 L CB -0.510 41.629 42.059 0.135 0.000 0.903 64 L HN 0.175 nan 8.230 nan 0.000 0.435 65 R N -0.251 120.308 120.500 0.098 0.000 2.148 65 R HA -0.054 4.317 4.340 0.052 0.000 0.223 65 R C 2.354 178.689 176.300 0.058 0.000 1.088 65 R CA 1.020 57.163 56.100 0.072 0.000 0.985 65 R CB -0.252 30.089 30.300 0.068 0.000 0.880 65 R HN 0.343 nan 8.270 nan 0.000 0.451 66 A N 1.047 123.911 122.820 0.074 0.000 1.874 66 A HA -0.094 4.257 4.320 0.052 0.000 0.214 66 A C 1.976 179.597 177.584 0.062 0.000 1.189 66 A CA 0.753 52.836 52.037 0.077 0.000 0.615 66 A CB -0.300 18.783 19.000 0.139 0.000 0.830 66 A HN 0.082 nan 8.150 nan 0.000 0.443 67 L N 0.254 121.522 121.223 0.075 0.000 2.043 67 L HA -0.190 4.182 4.340 0.052 0.000 0.212 67 L C 2.475 179.342 176.870 -0.006 0.000 1.075 67 L CA 2.145 56.990 54.840 0.009 0.000 0.752 67 L CB -0.698 41.380 42.059 0.032 0.000 0.891 67 L HN 0.522 nan 8.230 nan 0.000 0.432 68 E N -0.585 119.624 120.200 0.015 0.000 2.106 68 E HA -0.177 4.205 4.350 0.052 0.000 0.192 68 E C 2.081 178.670 176.600 -0.017 0.000 0.984 68 E CA 1.140 57.540 56.400 -0.000 0.000 0.806 68 E CB 0.143 29.856 29.700 0.022 0.000 0.750 68 E HN 0.463 nan 8.360 nan 0.000 0.458 69 A N 0.899 123.712 122.820 -0.011 0.000 2.015 69 A HA 0.007 4.358 4.320 0.052 0.000 0.219 69 A C 2.315 179.876 177.584 -0.038 0.000 1.163 69 A CA 1.565 53.585 52.037 -0.028 0.000 0.646 69 A CB -0.372 18.612 19.000 -0.026 0.000 0.806 69 A HN 0.334 nan 8.150 nan 0.000 0.448 70 A N -0.505 122.291 122.820 -0.038 0.000 1.872 70 A HA 0.063 4.414 4.320 0.052 0.000 0.214 70 A C 2.022 179.567 177.584 -0.064 0.000 1.187 70 A CA 1.514 53.520 52.037 -0.052 0.000 0.614 70 A CB -0.615 18.346 19.000 -0.066 0.000 0.826 70 A HN 0.477 nan 8.150 nan 0.000 0.442 71 L N 0.700 121.881 121.223 -0.070 0.000 2.042 71 L HA -0.180 4.191 4.340 0.052 0.000 0.210 71 L C 1.726 178.537 176.870 -0.100 0.000 1.076 71 L CA 2.101 56.887 54.840 -0.089 0.000 0.749 71 L CB -1.177 40.831 42.059 -0.085 0.000 0.893 71 L HN 0.353 nan 8.230 nan 0.000 0.432 72 N N -1.065 117.587 118.700 -0.080 0.000 2.244 72 N HA -0.124 4.647 4.740 0.052 0.000 0.183 72 N C 1.741 177.213 175.510 -0.065 0.000 1.016 72 N CA 1.642 54.645 53.050 -0.078 0.000 0.866 72 N CB -0.424 38.030 38.487 -0.055 0.000 0.980 72 N HN 0.564 nan 8.380 nan 0.000 0.430 73 T N -1.631 112.890 114.554 -0.055 0.000 2.857 73 T HA -0.045 4.336 4.350 0.052 0.000 0.266 73 T C 1.405 176.080 174.700 -0.042 0.000 1.048 73 T CA 0.950 63.026 62.100 -0.041 0.000 1.139 73 T CB -0.326 68.519 68.868 -0.037 0.000 0.874 73 T HN -0.047 nan 8.240 nan 0.000 0.455 74 D N 1.670 122.035 120.400 -0.058 0.000 2.116 74 D HA -0.035 4.636 4.640 0.052 0.000 0.193 74 D C 2.051 178.313 176.300 -0.064 0.000 0.998 74 D CA 0.895 54.858 54.000 -0.060 0.000 0.836 74 D CB -0.456 40.295 40.800 -0.081 0.000 0.951 74 D HN 0.348 nan 8.370 nan 0.000 0.449 75 L N -0.000 121.149 121.223 -0.122 0.000 2.131 75 L HA -0.098 4.273 4.340 0.052 0.000 0.210 75 L C 2.502 179.386 176.870 0.024 0.000 1.092 75 L CA 0.912 55.645 54.840 -0.178 0.000 0.759 75 L CB -0.263 41.554 42.059 -0.402 0.000 0.903 75 L HN -0.013 nan 8.230 nan 0.000 0.435 76 R N -0.189 120.321 120.500 0.017 0.000 2.148 76 R HA -0.043 4.328 4.340 0.052 0.000 0.223 76 R C 2.423 178.755 176.300 0.054 0.000 1.088 76 R CA 0.995 57.129 56.100 0.055 0.000 0.985 76 R CB -0.230 30.083 30.300 0.023 0.000 0.880 76 R HN 0.343 nan 8.270 nan 0.000 0.451 77 A N 1.347 124.186 122.820 0.031 0.000 1.855 77 A HA -0.125 4.226 4.320 0.052 0.000 0.215 77 A C 2.140 179.757 177.584 0.055 0.000 1.191 77 A CA 0.996 53.050 52.037 0.029 0.000 0.613 77 A CB -0.575 18.430 19.000 0.008 0.000 0.829 77 A HN 0.162 nan 8.150 nan 0.000 0.442 78 L N -0.961 120.314 121.223 0.086 0.000 2.012 78 L HA -0.226 4.145 4.340 0.052 0.000 0.210 78 L C 2.904 179.858 176.870 0.139 0.000 1.073 78 L CA 1.795 56.714 54.840 0.131 0.000 0.748 78 L CB -0.491 41.704 42.059 0.228 0.000 0.891 78 L HN 0.439 nan 8.230 nan 0.000 0.431 79 R N 0.270 120.887 120.500 0.195 0.000 2.073 79 R HA -0.167 4.204 4.340 0.052 0.000 0.234 79 R C 1.662 177.986 176.300 0.039 0.000 1.134 79 R CA 1.960 58.123 56.100 0.106 0.000 0.952 79 R CB -0.272 30.142 30.300 0.191 0.000 0.850 79 R HN 0.411 nan 8.270 nan 0.000 0.433 80 D N -0.121 120.307 120.400 0.047 0.000 2.317 80 D HA -0.110 4.562 4.640 0.052 0.000 0.211 80 D C 1.435 177.745 176.300 0.015 0.000 0.966 80 D CA 0.608 54.622 54.000 0.022 0.000 0.876 80 D CB -0.373 40.440 40.800 0.022 0.000 0.927 80 D HN 0.212 nan 8.370 nan 0.000 0.519 81 N N 1.067 119.780 118.700 0.022 0.000 2.270 81 N HA -0.046 4.725 4.740 0.052 0.000 0.181 81 N C 1.812 177.325 175.510 0.005 0.000 1.016 81 N CA 0.338 53.396 53.050 0.013 0.000 0.870 81 N CB -0.160 38.337 38.487 0.018 0.000 0.979 81 N HN 0.134 nan 8.380 nan 0.000 0.431 82 I N 0.459 121.029 120.570 0.000 0.000 2.248 82 I HA -0.291 3.911 4.170 0.052 0.000 0.248 82 I C 2.118 178.225 176.117 -0.017 0.000 1.107 82 I CA 1.200 62.491 61.300 -0.015 0.000 1.373 82 I CB -0.303 37.674 38.000 -0.038 0.000 1.055 82 I HN 0.159 nan 8.210 nan 0.000 0.418 83 A N 0.692 123.504 122.820 -0.014 0.000 2.019 83 A HA -0.184 4.168 4.320 0.052 0.000 0.219 83 A C 2.038 179.617 177.584 -0.007 0.000 1.164 83 A CA 1.645 53.675 52.037 -0.012 0.000 0.644 83 A CB -0.510 18.484 19.000 -0.009 0.000 0.805 83 A HN 0.431 nan 8.150 nan 0.000 0.449 84 N N 0.245 118.943 118.700 -0.004 0.000 2.135 84 N HA -0.089 4.682 4.740 0.052 0.000 0.186 84 N C 1.906 177.415 175.510 -0.002 0.000 1.027 84 N CA 1.438 54.488 53.050 -0.001 0.000 0.849 84 N CB -0.855 37.633 38.487 0.000 0.000 1.002 84 N HN 0.443 nan 8.380 nan 0.000 0.425 85 G N 1.370 110.167 108.800 -0.004 0.000 2.432 85 G HA2 -0.160 3.832 3.960 0.052 0.000 0.219 85 G HA3 -0.160 3.832 3.960 0.052 0.000 0.219 85 G C 1.656 176.552 174.900 -0.006 0.000 1.135 85 G CA 0.386 45.483 45.100 -0.005 0.000 0.767 85 G HN 0.255 nan 8.290 nan 0.000 0.550 86 I N 0.523 121.088 120.570 -0.008 0.000 2.286 86 I HA -0.107 4.094 4.170 0.052 0.000 0.245 86 I C 2.418 178.534 176.117 -0.003 0.000 1.104 86 I CA 1.380 62.675 61.300 -0.009 0.000 1.397 86 I CB -0.140 37.851 38.000 -0.014 0.000 1.072 86 I HN 0.135 nan 8.210 nan 0.000 0.417 87 D N 0.810 121.210 120.400 0.000 0.000 2.224 87 D HA -0.162 4.509 4.640 0.052 0.000 0.205 87 D C 2.177 178.487 176.300 0.016 0.000 0.965 87 D CA 1.052 55.056 54.000 0.007 0.000 0.852 87 D CB 0.262 41.065 40.800 0.006 0.000 0.947 87 D HN 0.096 nan 8.370 nan 0.000 0.494 88 R N 0.295 120.803 120.500 0.013 0.000 2.127 88 R HA 0.208 4.579 4.340 0.052 0.000 0.217 88 R C 2.129 178.444 176.300 0.024 0.000 1.074 88 R CA 0.975 57.087 56.100 0.020 0.000 0.991 88 R CB -0.627 29.679 30.300 0.010 0.000 0.895 88 R HN 0.128 nan 8.270 nan 0.000 0.450 89 A N -0.163 122.666 122.820 0.015 0.000 1.898 89 A HA -0.076 4.275 4.320 0.052 0.000 0.216 89 A C 2.220 179.816 177.584 0.021 0.000 1.181 89 A CA 1.362 53.409 52.037 0.015 0.000 0.620 89 A CB -0.702 18.299 19.000 0.003 0.000 0.819 89 A HN 0.111 nan 8.150 nan 0.000 0.442 90 V N 0.109 120.032 119.914 0.014 0.000 2.295 90 V HA -0.268 3.883 4.120 0.052 0.000 0.246 90 V C 2.733 178.838 176.094 0.018 0.000 1.049 90 V CA 2.384 64.689 62.300 0.008 0.000 1.024 90 V CB -0.667 31.155 31.823 -0.001 0.000 0.648 90 V HN 0.583 nan 8.190 nan 0.000 0.447 91 R N 0.079 120.606 120.500 0.044 0.000 2.066 91 R HA -0.061 4.310 4.340 0.052 0.000 0.232 91 R C 2.326 178.726 176.300 0.167 0.000 1.131 91 R CA 1.434 57.591 56.100 0.095 0.000 0.955 91 R CB -0.628 29.761 30.300 0.149 0.000 0.851 91 R HN 0.511 nan 8.270 nan 0.000 0.432 92 A N 0.236 123.134 122.820 0.130 0.000 2.067 92 A HA -0.094 4.258 4.320 0.052 0.000 0.219 92 A C 1.936 179.589 177.584 0.115 0.000 1.158 92 A CA 1.494 53.611 52.037 0.133 0.000 0.661 92 A CB -0.422 18.630 19.000 0.086 0.000 0.801 92 A HN 0.234 nan 8.150 nan 0.000 0.452 93 T N -0.596 114.001 114.554 0.072 0.000 2.978 93 T HA 0.223 4.604 4.350 0.052 0.000 0.262 93 T C 2.186 176.898 174.700 0.020 0.000 1.063 93 T CA 0.933 63.062 62.100 0.050 0.000 1.140 93 T CB -0.156 68.729 68.868 0.028 0.000 0.886 93 T HN 0.550 nan 8.240 nan 0.000 0.470 94 A N 0.776 123.583 122.820 -0.021 0.000 1.825 94 A HA -0.038 4.313 4.320 0.052 0.000 0.214 94 A C 1.919 179.424 177.584 -0.131 0.000 1.206 94 A CA 1.362 53.331 52.037 -0.114 0.000 0.609 94 A CB -1.234 17.631 19.000 -0.226 0.000 0.851 94 A HN 0.470 nan 8.150 nan 0.000 0.445 95 Y N 0.072 120.357 120.300 -0.025 0.000 2.102 95 Y HA -0.226 4.355 4.550 0.052 0.000 0.280 95 Y C 2.984 178.863 175.900 -0.036 0.000 1.178 95 Y CA 1.419 59.493 58.100 -0.042 0.000 1.146 95 Y CB -0.795 37.641 38.460 -0.041 0.000 0.968 95 Y HN 0.329 nan 8.280 nan 0.000 0.504 96 A N -1.336 121.575 122.820 0.152 0.000 2.019 96 A HA -0.155 4.196 4.320 0.052 0.000 0.219 96 A C 2.373 179.991 177.584 0.056 0.000 1.164 96 A CA 1.997 54.095 52.037 0.101 0.000 0.644 96 A CB -0.747 18.318 19.000 0.109 0.000 0.805 96 A HN 0.403 nan 8.150 nan 0.000 0.449 97 S N -0.888 114.832 115.700 0.034 0.000 2.421 97 S HA -0.030 4.471 4.470 0.052 0.000 0.224 97 S C 1.766 176.370 174.600 0.007 0.000 1.035 97 S CA 0.632 58.843 58.200 0.020 0.000 0.953 97 S CB -0.145 63.062 63.200 0.011 0.000 0.810 97 S HN 0.654 nan 8.310 nan 0.000 0.497 98 E N 1.535 121.720 120.200 -0.025 0.000 2.153 98 E HA -0.126 4.256 4.350 0.052 0.000 0.194 98 E C 2.220 178.797 176.600 -0.039 0.000 0.988 98 E CA 1.036 57.413 56.400 -0.039 0.000 0.811 98 E CB -0.172 29.479 29.700 -0.082 0.000 0.746 98 E HN 0.486 nan 8.360 nan 0.000 0.466 99 A N 1.482 124.269 122.820 -0.055 0.000 1.872 99 A HA -0.013 4.338 4.320 0.052 0.000 0.214 99 A C 2.387 180.008 177.584 0.061 0.000 1.187 99 A CA 1.466 53.453 52.037 -0.083 0.000 0.614 99 A CB -0.471 18.471 19.000 -0.096 0.000 0.826 99 A HN 0.270 nan 8.150 nan 0.000 0.442 100 A N -0.572 122.282 122.820 0.055 0.000 2.067 100 A HA 0.194 4.545 4.320 0.052 0.000 0.219 100 A C 2.220 179.879 177.584 0.125 0.000 1.158 100 A CA 1.725 53.806 52.037 0.074 0.000 0.661 100 A CB -1.031 17.992 19.000 0.039 0.000 0.801 100 A HN 0.638 nan 8.150 nan 0.000 0.452 101 G N -0.467 108.399 108.800 0.111 0.000 2.404 101 G HA2 0.096 4.087 3.960 0.052 0.000 0.213 101 G HA3 0.096 4.087 3.960 0.052 0.000 0.213 101 G C 1.780 176.768 174.900 0.146 0.000 1.189 101 G CA 1.123 46.306 45.100 0.139 0.000 0.796 101 G HN 0.704 nan 8.290 nan 0.000 0.532 102 A N 0.466 123.354 122.820 0.114 0.000 1.908 102 A HA -0.008 4.343 4.320 0.052 0.000 0.218 102 A C 2.372 180.062 177.584 0.177 0.000 1.181 102 A CA 1.576 53.689 52.037 0.128 0.000 0.627 102 A CB -0.517 18.561 19.000 0.130 0.000 0.818 102 A HN 0.300 nan 8.150 nan 0.000 0.445 103 L N -1.880 119.477 121.223 0.222 0.000 2.042 103 L HA -0.117 4.254 4.340 0.052 0.000 0.210 103 L C 2.258 179.266 176.870 0.230 0.000 1.076 103 L CA 1.720 56.682 54.840 0.204 0.000 0.749 103 L CB -1.191 40.972 42.059 0.173 0.000 0.893 103 L HN 0.513 nan 8.230 nan 0.000 0.432 104 F N -0.117 119.868 119.950 0.057 0.000 2.187 104 F HA -0.134 4.425 4.527 0.052 0.000 0.295 104 F C 2.833 178.653 175.800 0.033 0.000 1.091 104 F CA 1.107 59.131 58.000 0.040 0.000 1.308 104 F CB -0.810 38.206 39.000 0.027 0.000 1.030 104 F HN 0.241 nan 8.300 nan 0.000 0.487 105 S N 0.114 115.759 115.700 -0.091 0.000 2.365 105 S HA -0.146 4.356 4.470 0.052 0.000 0.225 105 S C 2.471 177.011 174.600 -0.099 0.000 1.039 105 S CA 1.543 59.637 58.200 -0.176 0.000 1.033 105 S CB -1.662 61.499 63.200 -0.065 0.000 0.887 105 S HN 0.439 nan 8.310 nan 0.000 0.447 106 G N 1.713 110.516 108.800 0.005 0.000 2.476 106 G HA2 -0.123 3.868 3.960 0.052 0.000 0.218 106 G HA3 -0.123 3.868 3.960 0.052 0.000 0.218 106 G C 1.487 176.409 174.900 0.037 0.000 1.164 106 G CA 1.115 46.240 45.100 0.042 0.000 0.768 106 G HN 0.604 nan 8.290 nan 0.000 0.560 107 I N 0.175 120.776 120.570 0.053 0.000 2.676 107 I HA -0.095 4.106 4.170 0.052 0.000 0.259 107 I C 2.740 178.837 176.117 -0.032 0.000 1.194 107 I CA 0.833 62.163 61.300 0.050 0.000 1.473 107 I CB -0.033 38.063 38.000 0.160 0.000 1.096 107 I HN 0.183 nan 8.210 nan 0.000 0.443 108 Q N 0.971 120.683 119.800 -0.147 0.000 2.046 108 Q HA -0.159 4.212 4.340 0.052 0.000 0.200 108 Q C 2.118 178.075 176.000 -0.072 0.000 0.975 108 Q CA 2.294 57.972 55.803 -0.209 0.000 0.836 108 Q CB -0.514 27.953 28.738 -0.452 0.000 0.896 108 Q HN 0.338 nan 8.270 nan 0.000 0.428 109 T N 1.244 115.762 114.554 -0.062 0.000 2.685 109 T HA -0.191 4.190 4.350 0.052 0.000 0.268 109 T C 1.653 176.353 174.700 -0.000 0.000 1.034 109 T CA 1.676 63.761 62.100 -0.024 0.000 1.149 109 T CB -0.328 68.533 68.868 -0.012 0.000 0.860 109 T HN 0.250 nan 8.240 nan 0.000 0.449 110 L N 0.076 121.307 121.223 0.013 0.000 2.056 110 L HA -0.085 4.286 4.340 0.052 0.000 0.207 110 L C 2.693 179.569 176.870 0.010 0.000 1.078 110 L CA 1.416 56.266 54.840 0.016 0.000 0.749 110 L CB -0.783 41.285 42.059 0.015 0.000 0.901 110 L HN 0.400 nan 8.230 nan 0.000 0.433 111 H N 0.459 119.471 119.070 -0.097 0.000 2.456 111 H HA -0.163 4.424 4.556 0.052 0.000 0.296 111 H C 1.092 176.409 175.328 -0.018 0.000 1.079 111 H CA 1.613 57.614 56.048 -0.079 0.000 1.322 111 H CB 0.222 29.927 29.762 -0.095 0.000 1.388 111 H HN 0.323 nan 8.280 nan 0.000 0.538 112 D N 0.188 120.659 120.400 0.118 0.000 2.354 112 D HA 0.122 4.794 4.640 0.052 0.000 0.209 112 D C 0.775 177.072 176.300 -0.005 0.000 1.015 112 D CA 0.516 54.560 54.000 0.073 0.000 0.867 112 D CB 0.080 40.926 40.800 0.077 0.000 0.933 112 D HN 0.362 nan 8.370 nan 0.000 0.520 113 A N 0.868 123.676 122.820 -0.019 0.000 3.135 113 A HA 0.341 4.692 4.320 0.052 0.000 0.253 113 A C 0.599 178.153 177.584 -0.050 0.000 1.638 113 A CA -0.105 51.907 52.037 -0.042 0.000 1.295 113 A CB -0.423 18.546 19.000 -0.051 0.000 1.106 113 A HN 0.022 nan 8.150 nan 0.000 0.648 114 T N -1.006 113.503 114.554 -0.075 0.000 2.926 114 T HA 0.510 4.892 4.350 0.052 0.000 0.289 114 T C -0.246 174.352 174.700 -0.171 0.000 1.054 114 T CA 0.062 62.074 62.100 -0.147 0.000 1.015 114 T CB 1.482 70.268 68.868 -0.136 0.000 1.167 114 T HN 0.399 nan 8.240 nan 0.000 0.526 115 D N -0.595 119.654 120.400 -0.252 0.000 2.556 115 D HA 0.330 5.001 4.640 0.052 0.000 0.237 115 D C 1.281 177.458 176.300 -0.204 0.000 1.296 115 D CA 0.545 54.436 54.000 -0.181 0.000 0.807 115 D CB -0.089 40.623 40.800 -0.146 0.000 1.084 115 D HN 1.002 nan 8.370 nan 0.000 0.510 116 G N -0.153 108.462 108.800 -0.307 0.000 2.317 116 G HA2 -0.372 3.620 3.960 0.052 0.000 0.227 116 G HA3 -0.372 3.620 3.960 0.052 0.000 0.227 116 G C 1.248 175.968 174.900 -0.300 0.000 1.042 116 G CA 0.634 45.596 45.100 -0.230 0.000 0.623 116 G HN 0.383 nan 8.290 nan 0.000 0.509 117 T N 0.361 114.722 114.554 -0.322 0.000 2.988 117 T HA 0.358 4.739 4.350 0.052 0.000 0.240 117 T C 1.222 175.695 174.700 -0.379 0.000 1.014 117 T CA 1.974 63.919 62.100 -0.257 0.000 1.155 117 T CB 0.063 68.843 68.868 -0.147 0.000 0.872 117 T HN 1.274 nan 8.240 nan 0.000 0.440 118 T N -0.069 114.229 114.554 -0.426 0.000 2.924 118 T HA 0.708 5.089 4.350 0.052 0.000 0.291 118 T C -1.640 172.782 174.700 -0.463 0.000 1.045 118 T CA -0.867 61.043 62.100 -0.317 0.000 1.015 118 T CB 1.587 70.393 68.868 -0.102 0.000 1.103 118 T HN 0.171 nan 8.240 nan 0.000 0.496 119 Y N -0.836 119.455 120.300 -0.015 0.000 2.425 119 Y HA 0.437 5.018 4.550 0.052 0.000 0.344 119 Y C 0.959 176.858 175.900 -0.001 0.000 0.969 119 Y CA -1.276 56.802 58.100 -0.037 0.000 1.052 119 Y CB 1.541 39.972 38.460 -0.048 0.000 1.215 119 Y HN 0.815 nan 8.280 nan 0.000 0.451 120 c N 2.741 121.421 118.600 0.134 0.000 2.539 120 c HA 0.176 4.777 4.570 0.052 0.000 0.271 120 c C 0.252 174.409 174.090 0.113 0.000 1.412 120 c CA 0.192 56.596 56.329 0.126 0.000 1.729 120 c CB -1.580 40.974 42.510 0.073 0.000 1.739 120 c HN 0.504 nan 8.230 nan 0.000 0.570 121 L N 0.875 122.120 121.223 0.037 0.000 2.415 121 L HA 0.396 4.767 4.340 0.052 0.000 0.268 121 L C -0.177 176.719 176.870 0.043 0.000 0.984 121 L CA 0.425 55.180 54.840 -0.143 0.000 0.853 121 L CB 1.211 42.987 42.059 -0.472 0.000 1.215 121 L HN -0.050 nan 8.230 nan 0.000 0.419 122 S N 2.465 118.326 115.700 0.268 0.000 2.616 122 S HA 0.831 5.332 4.470 0.052 0.000 0.277 122 S C 0.299 175.173 174.600 0.457 0.000 1.234 122 S CA -0.327 58.052 58.200 0.298 0.000 1.028 122 S CB 1.536 64.900 63.200 0.274 0.000 0.988 122 S HN 0.785 nan 8.310 nan 0.000 0.522 123 A N 2.033 124.994 122.820 0.235 0.000 2.280 123 A HA 0.609 4.960 4.320 0.052 0.000 0.268 123 A C 0.711 178.231 177.584 -0.107 0.000 1.111 123 A CA -0.563 51.529 52.037 0.092 0.000 0.814 123 A CB -0.194 18.791 19.000 -0.025 0.000 1.093 123 A HN 0.937 nan 8.150 nan 0.000 0.498 124 S N -0.976 114.378 115.700 -0.577 0.000 2.600 124 S HA 0.474 4.975 4.470 0.052 0.000 0.265 124 S C 0.895 175.397 174.600 -0.164 0.000 1.325 124 S CA 0.176 58.123 58.200 -0.422 0.000 1.002 124 S CB 0.569 63.407 63.200 -0.604 0.000 0.921 124 S HN 2.551 nan 8.310 nan 0.000 0.554 125 G N 0.870 109.626 108.800 -0.073 0.000 2.256 125 G HA2 -0.227 3.765 3.960 0.052 0.000 0.272 125 G HA3 -0.227 3.765 3.960 0.052 0.000 0.272 125 G C 0.275 175.176 174.900 0.002 0.000 1.076 125 G CA -0.010 45.071 45.100 -0.032 0.000 0.882 125 G HN 0.909 nan 8.290 nan 0.000 0.497 126 Q N -2.650 117.169 119.800 0.031 0.000 2.374 126 Q HA -0.212 4.160 4.340 0.052 0.000 0.281 126 Q C 1.379 177.423 176.000 0.073 0.000 1.154 126 Q CA 1.657 57.503 55.803 0.072 0.000 0.926 126 Q CB -1.965 26.819 28.738 0.078 0.000 1.308 126 Q HN 1.841 nan 8.270 nan 0.000 0.520 127 G N -0.325 108.501 108.800 0.042 0.000 2.594 127 G HA2 0.206 4.197 3.960 0.052 0.000 0.243 127 G HA3 0.206 4.197 3.960 0.052 0.000 0.243 127 G C 0.864 175.811 174.900 0.078 0.000 1.229 127 G CA 0.341 45.465 45.100 0.039 0.000 0.843 127 G HN 0.269 nan 8.290 nan 0.000 0.578 128 S N 0.429 116.182 115.700 0.088 0.000 2.377 128 S HA -0.094 4.408 4.470 0.052 0.000 0.223 128 S C 1.359 176.011 174.600 0.086 0.000 1.030 128 S CA 0.617 58.904 58.200 0.146 0.000 0.970 128 S CB -0.222 63.090 63.200 0.186 0.000 0.830 128 S HN 0.529 nan 8.310 nan 0.000 0.473 129 N N 1.377 120.028 118.700 -0.082 0.000 2.807 129 N HA 0.317 5.088 4.740 0.052 0.000 0.259 129 N C 0.585 175.935 175.510 -0.268 0.000 1.149 129 N CA 0.179 52.929 53.050 -0.499 0.000 1.042 129 N CB 0.462 38.662 38.487 -0.479 0.000 1.367 129 N HN 0.381 nan 8.380 nan 0.000 0.516 130 G N 1.767 110.473 108.800 -0.156 0.000 2.712 130 G HA2 -0.133 3.858 3.960 0.052 0.000 0.212 130 G HA3 -0.133 3.858 3.960 0.052 0.000 0.212 130 G C 1.253 176.093 174.900 -0.100 0.000 1.142 130 G CA -0.078 45.084 45.100 0.103 0.000 0.789 130 G HN 0.541 nan 8.290 nan 0.000 0.535 131 N N 0.737 119.238 118.700 -0.332 0.000 2.289 131 N HA -0.087 4.684 4.740 0.052 0.000 0.184 131 N C 2.321 177.807 175.510 -0.039 0.000 1.016 131 N CA 0.708 53.618 53.050 -0.232 0.000 0.872 131 N CB 0.001 38.220 38.487 -0.448 0.000 0.973 131 N HN 0.340 nan 8.380 nan 0.000 0.433 132 A N 0.284 123.053 122.820 -0.084 0.000 2.206 132 A HA 0.241 4.592 4.320 0.052 0.000 0.211 132 A C 1.827 179.479 177.584 0.113 0.000 1.158 132 A CA 0.880 52.928 52.037 0.019 0.000 0.761 132 A CB 0.021 19.006 19.000 -0.025 0.000 0.801 132 A HN 0.316 nan 8.150 nan 0.000 0.473 133 A N -1.548 121.405 122.820 0.223 0.000 2.382 133 A HA 0.342 4.693 4.320 0.052 0.000 0.228 133 A C 1.746 179.574 177.584 0.406 0.000 1.217 133 A CA 0.564 52.794 52.037 0.322 0.000 0.923 133 A CB -0.381 18.890 19.000 0.452 0.000 0.979 133 A HN 0.423 nan 8.150 nan 0.000 0.515 134 M N 0.086 119.926 119.600 0.400 0.000 2.088 134 M HA -0.290 4.221 4.480 0.052 0.000 0.256 134 M C 2.237 178.691 176.300 0.257 0.000 1.071 134 M CA 2.201 57.730 55.300 0.382 0.000 1.097 134 M CB -0.162 32.547 32.600 0.182 0.000 1.315 134 M HN 0.486 nan 8.290 nan 0.000 0.406 135 A N -0.592 122.326 122.820 0.164 0.000 1.929 135 A HA -0.114 4.238 4.320 0.052 0.000 0.216 135 A C 2.027 179.658 177.584 0.078 0.000 1.176 135 A CA 1.763 53.855 52.037 0.092 0.000 0.628 135 A CB -0.861 18.179 19.000 0.067 0.000 0.816 135 A HN 0.696 nan 8.150 nan 0.000 0.444 136 S N -0.581 115.181 115.700 0.102 0.000 2.507 136 S HA -0.086 4.415 4.470 0.052 0.000 0.235 136 S C 1.264 175.908 174.600 0.075 0.000 0.988 136 S CA 0.940 59.188 58.200 0.080 0.000 0.944 136 S CB -0.114 63.139 63.200 0.088 0.000 0.762 136 S HN 0.539 nan 8.310 nan 0.000 0.526 137 Q N 0.431 120.293 119.800 0.102 0.000 2.247 137 Q HA 0.350 4.721 4.340 0.052 0.000 0.204 137 Q C 1.356 177.371 176.000 0.024 0.000 0.872 137 Q CA 0.599 56.431 55.803 0.049 0.000 0.951 137 Q CB 0.358 29.107 28.738 0.018 0.000 1.099 137 Q HN 0.719 nan 8.270 nan 0.000 0.501 138 G N 0.085 108.894 108.800 0.015 0.000 2.195 138 G HA2 -0.233 3.758 3.960 0.052 0.000 0.224 138 G HA3 -0.233 3.758 3.960 0.052 0.000 0.224 138 G C 0.166 174.992 174.900 -0.123 0.000 0.990 138 G CA -0.171 44.899 45.100 -0.049 0.000 0.639 138 G HN 0.342 nan 8.290 nan 0.000 0.514 139 c N 1.953 120.534 118.600 -0.031 0.000 2.322 139 c HA 0.717 5.319 4.570 0.052 0.000 0.343 139 c C 0.511 174.495 174.090 -0.176 0.000 1.190 139 c CA 0.016 56.282 56.329 -0.104 0.000 1.704 139 c CB -0.266 42.416 42.510 0.288 0.000 2.293 139 c HN 0.489 nan 8.230 nan 0.000 0.523 140 K N 4.604 124.556 120.400 -0.747 0.000 2.598 140 K HA 0.366 4.717 4.320 0.052 0.000 0.271 140 K C -3.041 173.258 176.600 -0.502 0.000 0.947 140 K CA -0.983 55.100 56.287 -0.340 0.000 0.854 140 K CB 1.872 34.252 32.500 -0.199 0.000 1.401 140 K HN 0.147 nan 8.250 nan 0.000 0.415 141 P HA 0.015 nan 4.420 nan 0.000 0.269 141 P C -0.752 176.525 177.300 -0.039 0.000 1.209 141 P CA -0.637 62.521 63.100 0.096 0.000 0.776 141 P CB 0.352 32.142 31.700 0.149 0.000 0.876 142 L N 2.547 123.769 121.223 -0.002 0.000 2.500 142 L HA 0.383 4.754 4.340 0.052 0.000 0.272 142 L C -0.169 176.699 176.870 -0.003 0.000 1.149 142 L CA 0.192 55.020 54.840 -0.021 0.000 0.897 142 L CB -1.058 41.006 42.059 0.009 0.000 1.178 142 L HN 0.462 nan 8.230 nan 0.000 0.473 143 A N 6.019 128.830 122.820 -0.015 0.000 2.702 143 A HA 0.486 4.837 4.320 0.052 0.000 0.305 143 A C -0.911 176.669 177.584 -0.007 0.000 1.213 143 A CA -0.634 51.400 52.037 -0.005 0.000 0.745 143 A CB 0.201 19.199 19.000 -0.003 0.000 1.161 143 A HN 0.544 nan 8.150 nan 0.000 0.445 144 L N 4.004 125.225 121.223 -0.004 0.000 2.525 144 L HA 0.251 4.622 4.340 0.052 0.000 0.278 144 L C -1.158 175.710 176.870 -0.004 0.000 1.218 144 L CA -0.570 54.268 54.840 -0.004 0.000 0.878 144 L CB -0.341 41.718 42.059 -0.001 0.000 1.127 144 L HN 0.583 nan 8.230 nan 0.000 0.492 145 P HA 0.106 nan 4.420 nan 0.000 0.273 145 P C 0.047 177.345 177.300 -0.004 0.000 1.250 145 P CA -0.408 62.689 63.100 -0.004 0.000 0.793 145 P CB 0.533 32.230 31.700 -0.005 0.000 1.011 146 E N 0.120 120.317 120.200 -0.004 0.000 2.106 146 E HA -0.053 4.329 4.350 0.052 0.000 0.192 146 E C 0.326 176.922 176.600 -0.006 0.000 0.984 146 E CA 1.049 57.447 56.400 -0.004 0.000 0.806 146 E CB -0.796 28.903 29.700 -0.003 0.000 0.750 146 E HN 0.179 nan 8.360 nan 0.000 0.458 147 L N 1.485 122.704 121.223 -0.006 0.000 2.301 147 L HA 0.281 4.652 4.340 0.052 0.000 0.278 147 L C -0.602 176.262 176.870 -0.011 0.000 1.022 147 L CA -0.219 54.616 54.840 -0.008 0.000 0.854 147 L CB 1.374 43.428 42.059 -0.008 0.000 1.226 147 L HN 0.154 nan 8.230 nan 0.000 0.429 148 L N 4.189 125.405 121.223 -0.012 0.000 2.416 148 L HA 0.143 4.515 4.340 0.052 0.000 0.243 148 L C 0.444 177.301 176.870 -0.022 0.000 1.373 148 L CA -0.199 54.632 54.840 -0.015 0.000 1.227 148 L CB -0.859 41.191 42.059 -0.015 0.000 1.428 148 L HN 0.629 nan 8.230 nan 0.000 0.425 149 T N -1.894 112.647 114.554 -0.022 0.000 2.909 149 T HA 0.669 5.051 4.350 0.052 0.000 0.286 149 T C -0.271 174.408 174.700 -0.036 0.000 1.002 149 T CA -0.680 61.404 62.100 -0.027 0.000 1.074 149 T CB 2.711 71.566 68.868 -0.021 0.000 0.984 149 T HN 0.296 nan 8.240 nan 0.000 0.495 150 E N 0.605 120.775 120.200 -0.051 0.000 3.841 150 E HA 0.115 4.496 4.350 0.052 0.000 0.328 150 E C -1.541 174.994 176.600 -0.109 0.000 1.145 150 E CA -0.203 56.152 56.400 -0.075 0.000 0.921 150 E CB -0.112 29.538 29.700 -0.084 0.000 1.088 150 E HN 0.862 nan 8.360 nan 0.000 0.539 151 D N 0.430 120.756 120.400 -0.124 0.000 2.486 151 D HA 0.237 4.908 4.640 0.052 0.000 0.243 151 D C -0.304 175.873 176.300 -0.206 0.000 1.146 151 D CA 0.085 53.999 54.000 -0.143 0.000 0.821 151 D CB 0.729 41.477 40.800 -0.088 0.000 1.201 151 D HN 0.273 nan 8.370 nan 0.000 0.525 152 S N -0.382 115.194 115.700 -0.206 0.000 2.541 152 S HA 0.593 5.094 4.470 0.052 0.000 0.280 152 S C -1.393 173.123 174.600 -0.140 0.000 1.112 152 S CA -0.964 57.132 58.200 -0.173 0.000 0.925 152 S CB 1.176 64.342 63.200 -0.056 0.000 1.067 152 S HN 0.015 nan 8.310 nan 0.000 0.479 153 Y N 1.315 121.625 120.300 0.017 0.000 2.387 153 Y HA 0.509 5.091 4.550 0.052 0.000 0.336 153 Y C 0.638 176.557 175.900 0.031 0.000 1.067 153 Y CA -1.233 56.884 58.100 0.029 0.000 1.114 153 Y CB 0.861 39.347 38.460 0.043 0.000 1.208 153 Y HN 0.755 nan 8.280 nan 0.000 0.458 154 N N 0.879 119.700 118.700 0.202 0.000 2.468 154 N HA -0.021 4.750 4.740 0.052 0.000 0.265 154 N C 0.426 176.008 175.510 0.119 0.000 1.199 154 N CA 0.320 53.442 53.050 0.121 0.000 0.928 154 N CB 0.894 39.432 38.487 0.085 0.000 1.059 154 N HN 0.741 nan 8.380 nan 0.000 0.467 155 T N 1.014 115.626 114.554 0.097 0.000 3.160 155 T HA 0.008 4.389 4.350 0.052 0.000 0.257 155 T C 0.405 175.145 174.700 0.066 0.000 1.147 155 T CA 0.374 62.526 62.100 0.088 0.000 1.064 155 T CB 0.135 69.047 68.868 0.073 0.000 0.949 155 T HN 0.456 nan 8.240 nan 0.000 0.526 156 D N 0.670 121.105 120.400 0.057 0.000 2.333 156 D HA 0.089 4.760 4.640 0.052 0.000 0.208 156 D C 1.906 178.237 176.300 0.052 0.000 0.984 156 D CA 0.297 54.322 54.000 0.042 0.000 0.873 156 D CB 0.233 41.050 40.800 0.028 0.000 0.935 156 D HN 0.297 nan 8.370 nan 0.000 0.521 157 V N 0.086 120.043 119.914 0.071 0.000 2.908 157 V HA 0.195 4.346 4.120 0.052 0.000 0.240 157 V C 0.877 177.066 176.094 0.159 0.000 1.117 157 V CA 0.409 62.762 62.300 0.088 0.000 1.133 157 V CB 0.864 32.724 31.823 0.062 0.000 0.857 157 V HN -0.005 nan 8.190 nan 0.000 0.478 158 I N 1.029 121.675 120.570 0.127 0.000 2.466 158 I HA 0.539 4.740 4.170 0.052 0.000 0.289 158 I C -0.179 175.996 176.117 0.096 0.000 1.026 158 I CA -0.018 61.362 61.300 0.135 0.000 1.078 158 I CB 1.956 39.891 38.000 -0.108 0.000 1.249 158 I HN 0.285 nan 8.210 nan 0.000 0.429 159 S N 2.529 118.303 115.700 0.123 0.000 2.900 159 S HA 0.335 4.836 4.470 0.052 0.000 0.320 159 S C 0.351 175.049 174.600 0.164 0.000 1.130 159 S CA -0.644 57.621 58.200 0.108 0.000 0.863 159 S CB 1.428 64.669 63.200 0.068 0.000 1.295 159 S HN 0.698 nan 8.310 nan 0.000 0.596 160 D N -0.059 120.411 120.400 0.117 0.000 2.363 160 D HA 0.017 4.688 4.640 0.052 0.000 0.226 160 D C 0.769 177.179 176.300 0.184 0.000 1.020 160 D CA 0.345 54.431 54.000 0.145 0.000 0.892 160 D CB 0.023 40.866 40.800 0.072 0.000 0.900 160 D HN 0.287 nan 8.370 nan 0.000 0.531 161 K N 0.225 120.665 120.400 0.068 0.000 2.329 161 K HA 0.324 4.675 4.320 0.052 0.000 0.198 161 K C 1.391 177.800 176.600 -0.318 0.000 1.085 161 K CA 0.847 57.096 56.287 -0.063 0.000 0.961 161 K CB 1.409 33.871 32.500 -0.064 0.000 0.971 161 K HN 0.316 nan 8.250 nan 0.000 0.502 162 G N 0.468 108.959 108.800 -0.516 0.000 2.399 162 G HA2 0.278 4.269 3.960 0.052 0.000 0.256 162 G HA3 0.278 4.269 3.960 0.052 0.000 0.256 162 G C -1.703 172.894 174.900 -0.505 0.000 1.236 162 G CA -0.965 43.667 45.100 -0.780 0.000 0.914 162 G HN -0.043 nan 8.290 nan 0.000 0.482 163 F N 2.531 122.530 119.950 0.080 0.000 2.303 163 F HA 0.387 4.945 4.527 0.052 0.000 0.368 163 F C -0.871 174.914 175.800 -0.025 0.000 1.105 163 F CA -2.159 55.878 58.000 0.061 0.000 1.153 163 F CB 1.522 40.581 39.000 0.098 0.000 1.362 163 F HN 0.181 nan 8.300 nan 0.000 0.511 164 P HA -0.251 nan 4.420 nan 0.000 0.217 164 P C 0.775 178.080 177.300 0.008 0.000 1.151 164 P CA 1.734 64.841 63.100 0.012 0.000 0.849 164 P CB 0.287 31.993 31.700 0.011 0.000 0.787 165 K N -0.906 119.512 120.400 0.030 0.000 2.487 165 K HA 0.108 4.459 4.320 0.052 0.000 0.192 165 K C 0.630 177.214 176.600 -0.026 0.000 1.027 165 K CA 0.062 56.344 56.287 -0.009 0.000 1.054 165 K CB 0.053 32.541 32.500 -0.019 0.000 0.824 165 K HN 0.147 nan 8.250 nan 0.000 0.510 166 I N 2.650 123.218 120.570 -0.003 0.000 2.234 166 I HA 0.028 4.229 4.170 0.052 0.000 0.287 166 I C 0.049 176.129 176.117 -0.060 0.000 1.131 166 I CA -0.063 61.217 61.300 -0.033 0.000 1.335 166 I CB -0.646 37.359 38.000 0.008 0.000 1.511 166 I HN -0.036 nan 8.210 nan 0.000 0.588 167 S N 5.749 121.408 115.700 -0.068 0.000 2.545 167 S HA 0.455 4.956 4.470 0.052 0.000 0.275 167 S C -2.284 172.269 174.600 -0.079 0.000 1.299 167 S CA -1.251 56.903 58.200 -0.076 0.000 1.048 167 S CB 0.834 63.994 63.200 -0.068 0.000 0.938 167 S HN 0.339 nan 8.310 nan 0.000 0.496 168 P HA 0.198 nan 4.420 nan 0.000 0.268 168 P C -1.138 176.118 177.300 -0.074 0.000 1.205 168 P CA -0.283 62.770 63.100 -0.077 0.000 0.771 168 P CB 0.396 32.051 31.700 -0.075 0.000 0.858 169 L N 3.177 124.354 121.223 -0.077 0.000 2.353 169 L HA 0.249 4.620 4.340 0.052 0.000 0.270 169 L C 1.693 178.511 176.870 -0.086 0.000 1.003 169 L CA -0.384 54.407 54.840 -0.082 0.000 0.862 169 L CB 1.388 43.395 42.059 -0.087 0.000 1.221 169 L HN 0.380 nan 8.230 nan 0.000 0.430 170 T N -1.422 113.083 114.554 -0.081 0.000 2.942 170 T HA 0.046 4.427 4.350 0.052 0.000 0.265 170 T C 0.501 175.149 174.700 -0.087 0.000 1.062 170 T CA 0.392 62.447 62.100 -0.076 0.000 1.139 170 T CB -0.202 68.628 68.868 -0.064 0.000 0.883 170 T HN 0.749 nan 8.240 nan 0.000 0.468 171 N N -0.581 118.056 118.700 -0.105 0.000 5.084 171 N HA 0.335 5.106 4.740 0.052 0.000 0.168 171 N C 0.239 175.667 175.510 -0.138 0.000 1.032 171 N CA -0.435 52.541 53.050 -0.123 0.000 1.105 171 N CB 0.602 39.030 38.487 -0.098 0.000 1.554 171 N HN 0.311 nan 8.380 nan 0.000 0.789 172 A N 0.971 123.681 122.820 -0.184 0.000 4.529 172 A HA -0.379 3.972 4.320 0.052 0.000 0.259 172 A C 1.449 178.909 177.584 -0.208 0.000 0.736 172 A CA 2.309 54.214 52.037 -0.220 0.000 1.138 172 A CB -1.702 17.203 19.000 -0.158 0.000 1.079 172 A HN 0.930 nan 8.150 nan 0.000 0.725 173 Q N -0.111 119.595 119.800 -0.157 0.000 2.282 173 Q HA 0.309 4.680 4.340 0.052 0.000 0.206 173 Q C 1.281 177.205 176.000 -0.127 0.000 0.878 173 Q CA 1.186 56.910 55.803 -0.131 0.000 0.944 173 Q CB -0.352 28.329 28.738 -0.094 0.000 1.100 173 Q HN 1.095 nan 8.270 nan 0.000 0.509 174 G N 0.687 109.394 108.800 -0.155 0.000 3.042 174 G HA2 0.007 3.998 3.960 0.052 0.000 0.212 174 G HA3 0.007 3.998 3.960 0.052 0.000 0.212 174 G C 0.183 174.991 174.900 -0.154 0.000 1.166 174 G CA -0.320 44.698 45.100 -0.137 0.000 0.767 174 G HN 0.263 nan 8.290 nan 0.000 0.546 175 Q N 0.709 120.365 119.800 -0.240 0.000 2.293 175 Q HA 0.446 4.817 4.340 0.052 0.000 0.263 175 Q C 0.852 176.772 176.000 -0.134 0.000 1.002 175 Q CA -0.212 55.386 55.803 -0.340 0.000 0.910 175 Q CB 1.497 29.765 28.738 -0.782 0.000 1.185 175 Q HN 0.275 nan 8.270 nan 0.000 0.401 176 G N 2.298 111.131 108.800 0.054 0.000 2.773 176 G HA2 0.166 4.157 3.960 0.052 0.000 0.186 176 G HA3 0.166 4.157 3.960 0.052 0.000 0.186 176 G C -0.450 174.618 174.900 0.280 0.000 1.411 176 G CA -0.510 44.692 45.100 0.170 0.000 1.054 176 G HN 0.427 nan 8.290 nan 0.000 0.579 177 K N 0.512 121.073 120.400 0.268 0.000 2.485 177 K HA 0.122 4.473 4.320 0.052 0.000 0.277 177 K C 0.575 177.366 176.600 0.318 0.000 0.990 177 K CA 0.110 56.553 56.287 0.260 0.000 0.994 177 K CB 0.432 33.042 32.500 0.184 0.000 0.906 177 K HN 0.528 nan 8.250 nan 0.000 0.488 178 S N 0.856 116.692 115.700 0.226 0.000 2.584 178 S HA 0.396 4.897 4.470 0.052 0.000 0.273 178 S C 0.591 175.180 174.600 -0.018 0.000 1.311 178 S CA -0.161 58.019 58.200 -0.033 0.000 1.034 178 S CB 1.310 64.476 63.200 -0.057 0.000 0.939 178 S HN 0.858 nan 8.310 nan 0.000 0.513 179 G N 1.286 110.054 108.800 -0.052 0.000 2.353 179 G HA2 -0.149 3.842 3.960 0.052 0.000 0.294 179 G HA3 -0.149 3.842 3.960 0.052 0.000 0.294 179 G C 0.190 175.098 174.900 0.014 0.000 1.077 179 G CA 0.254 45.344 45.100 -0.017 0.000 1.098 179 G HN 0.714 nan 8.290 nan 0.000 0.511 180 E N -2.045 118.197 120.200 0.069 0.000 2.701 180 E HA 0.146 4.528 4.350 0.052 0.000 0.201 180 E C 0.661 177.311 176.600 0.085 0.000 0.961 180 E CA 0.836 57.283 56.400 0.078 0.000 1.659 180 E CB 0.875 30.656 29.700 0.135 0.000 1.970 180 E HN 0.760 nan 8.360 nan 0.000 1.021 181 c N 0.229 118.912 118.600 0.138 0.000 2.608 181 c HA 0.735 5.336 4.570 0.052 0.000 0.325 181 c C 0.939 175.102 174.090 0.122 0.000 1.147 181 c CA 0.042 56.437 56.329 0.111 0.000 1.359 181 c CB 1.046 43.647 42.510 0.151 0.000 1.912 181 c HN 0.445 nan 8.230 nan 0.000 0.466 182 G N 3.428 112.264 108.800 0.059 0.000 3.393 182 G HA2 0.203 4.195 3.960 0.052 0.000 0.255 182 G HA3 0.203 4.195 3.960 0.052 0.000 0.255 182 G C 0.885 175.741 174.900 -0.072 0.000 1.097 182 G CA 0.039 45.171 45.100 0.054 0.000 0.780 182 G HN 0.742 nan 8.290 nan 0.000 0.540 183 L N -0.640 120.443 121.223 -0.232 0.000 2.156 183 L HA 0.163 4.534 4.340 0.052 0.000 0.208 183 L C 1.502 178.102 176.870 -0.450 0.000 1.095 183 L CA 0.858 55.418 54.840 -0.466 0.000 0.770 183 L CB -0.062 41.480 42.059 -0.861 0.000 0.914 183 L HN 0.212 nan 8.230 nan 0.000 0.439 184 F N -1.297 118.746 119.950 0.155 0.000 2.641 184 F HA 0.199 4.757 4.527 0.052 0.000 0.302 184 F C 0.866 176.768 175.800 0.170 0.000 1.098 184 F CA -0.565 57.569 58.000 0.223 0.000 1.318 184 F CB -0.300 38.760 39.000 0.100 0.000 1.035 184 F HN -0.066 nan 8.300 nan 0.000 0.551 185 Q N 1.469 121.384 119.800 0.191 0.000 2.295 185 Q HA 0.536 4.907 4.340 0.052 0.000 0.259 185 Q C 0.106 176.263 176.000 0.262 0.000 0.976 185 Q CA -0.257 55.608 55.803 0.104 0.000 0.923 185 Q CB 1.139 29.839 28.738 -0.063 0.000 1.185 185 Q HN 0.326 nan 8.270 nan 0.000 0.410 186 A N 3.028 126.016 122.820 0.280 0.000 2.520 186 A HA 0.453 4.804 4.320 0.052 0.000 0.245 186 A C 0.096 177.780 177.584 0.166 0.000 1.072 186 A CA 0.187 52.440 52.037 0.360 0.000 0.761 186 A CB -0.104 19.068 19.000 0.287 0.000 1.004 186 A HN 0.886 nan 8.150 nan 0.000 0.499 187 A N 2.654 125.537 122.820 0.106 0.000 2.555 187 A HA 0.337 4.689 4.320 0.052 0.000 0.233 187 A C 1.403 179.017 177.584 0.050 0.000 1.060 187 A CA 0.441 52.504 52.037 0.044 0.000 0.759 187 A CB -0.145 18.854 19.000 -0.002 0.000 0.995 187 A HN 1.828 nan 8.150 nan 0.000 0.506 188 S N 0.983 116.704 115.700 0.035 0.000 2.660 188 S HA 0.401 4.902 4.470 0.052 0.000 0.228 188 S C 0.840 175.455 174.600 0.024 0.000 0.966 188 S CA 0.303 58.522 58.200 0.032 0.000 0.940 188 S CB -0.730 62.485 63.200 0.026 0.000 0.773 188 S HN 1.867 nan 8.310 nan 0.000 0.535 189 G N -0.015 108.797 108.800 0.020 0.000 2.341 189 G HA2 0.549 4.540 3.960 0.052 0.000 0.299 189 G HA3 0.549 4.540 3.960 0.052 0.000 0.299 189 G C -1.295 173.609 174.900 0.006 0.000 1.274 189 G CA -0.497 44.612 45.100 0.014 0.000 0.853 189 G HN 0.517 nan 8.290 nan 0.000 0.493 190 A N -0.470 122.350 122.820 0.001 0.000 2.407 190 A HA 0.496 4.847 4.320 0.052 0.000 0.248 190 A C 1.412 178.985 177.584 -0.018 0.000 1.082 190 A CA 0.849 52.881 52.037 -0.008 0.000 0.785 190 A CB 0.275 19.271 19.000 -0.006 0.000 1.020 190 A HN 0.926 nan 8.150 nan 0.000 0.489 191 Q N 1.945 121.727 119.800 -0.031 0.000 2.364 191 Q HA -0.051 4.320 4.340 0.052 0.000 0.209 191 Q C 1.670 177.652 176.000 -0.030 0.000 0.977 191 Q CA 1.527 57.306 55.803 -0.040 0.000 0.885 191 Q CB -0.507 28.195 28.738 -0.059 0.000 0.941 191 Q HN 0.790 nan 8.270 nan 0.000 0.464 192 A N 1.524 124.331 122.820 -0.022 0.000 1.933 192 A HA -0.170 4.181 4.320 0.052 0.000 0.218 192 A C 2.266 179.841 177.584 -0.015 0.000 1.175 192 A CA 1.827 53.854 52.037 -0.017 0.000 0.628 192 A CB -0.726 18.266 19.000 -0.013 0.000 0.814 192 A HN 0.557 nan 8.150 nan 0.000 0.444 193 T N -4.025 110.521 114.554 -0.013 0.000 3.010 193 T HA 0.229 4.610 4.350 0.052 0.000 0.257 193 T C 0.546 175.240 174.700 -0.011 0.000 1.020 193 T CA -0.288 61.806 62.100 -0.010 0.000 0.938 193 T CB -0.052 68.812 68.868 -0.006 0.000 1.049 193 T HN 0.324 nan 8.240 nan 0.000 0.522 194 N N 0.955 119.647 118.700 -0.014 0.000 2.531 194 N HA 0.414 5.185 4.740 0.052 0.000 0.290 194 N C -0.908 174.590 175.510 -0.021 0.000 1.257 194 N CA -0.525 52.518 53.050 -0.013 0.000 0.863 194 N CB 2.014 40.496 38.487 -0.008 0.000 1.320 194 N HN 0.051 nan 8.380 nan 0.000 0.538 195 T N -0.071 114.473 114.554 -0.018 0.000 2.899 195 T HA 0.523 4.904 4.350 0.052 0.000 0.284 195 T C 0.656 175.336 174.700 -0.034 0.000 1.004 195 T CA 0.198 62.283 62.100 -0.025 0.000 1.043 195 T CB 0.963 69.821 68.868 -0.016 0.000 1.013 195 T HN 0.811 nan 8.240 nan 0.000 0.518 196 G N 0.432 109.201 108.800 -0.052 0.000 2.698 196 G HA2 -0.128 3.863 3.960 0.052 0.000 0.233 196 G HA3 -0.128 3.863 3.960 0.052 0.000 0.233 196 G C -0.676 174.144 174.900 -0.133 0.000 1.352 196 G CA -0.479 44.574 45.100 -0.079 0.000 0.879 196 G HN 0.826 nan 8.290 nan 0.000 0.567 197 V N 0.764 120.534 119.914 -0.239 0.000 2.547 197 V HA 0.505 4.656 4.120 0.052 0.000 0.299 197 V C 1.379 177.209 176.094 -0.440 0.000 1.040 197 V CA 0.583 62.640 62.300 -0.406 0.000 0.913 197 V CB 1.661 33.103 31.823 -0.635 0.000 0.992 197 V HN 0.910 nan 8.190 nan 0.000 0.449 198 Q N 3.003 122.637 119.800 -0.277 0.000 2.398 198 Q HA 0.048 4.419 4.340 0.052 0.000 0.204 198 Q C -0.032 176.012 176.000 0.073 0.000 0.932 198 Q CA 0.385 56.148 55.803 -0.067 0.000 0.916 198 Q CB 0.077 28.801 28.738 -0.023 0.000 1.024 198 Q HN 0.748 nan 8.270 nan 0.000 0.504 199 F N 0.108 120.077 119.950 0.031 0.000 3.039 199 F HA -0.249 4.309 4.527 0.052 0.000 0.287 199 F C -0.468 175.348 175.800 0.027 0.000 0.956 199 F CA 0.698 58.719 58.000 0.036 0.000 0.971 199 F CB -1.996 37.032 39.000 0.046 0.000 0.943 199 F HN -0.135 nan 8.300 nan 0.000 0.766 200 S N -1.143 114.623 115.700 0.110 0.000 2.541 200 S HA 0.646 5.147 4.470 0.052 0.000 0.271 200 S C 0.520 175.146 174.600 0.042 0.000 1.133 200 S CA -0.386 57.861 58.200 0.079 0.000 0.876 200 S CB 1.996 65.236 63.200 0.067 0.000 1.105 200 S HN 1.322 nan 8.310 nan 0.000 0.470 201 G N 1.134 109.958 108.800 0.040 0.000 2.221 201 G HA2 0.122 4.113 3.960 0.052 0.000 0.265 201 G HA3 0.122 4.113 3.960 0.052 0.000 0.265 201 G C 0.773 175.689 174.900 0.025 0.000 1.041 201 G CA 0.404 45.520 45.100 0.027 0.000 0.807 201 G HN 2.056 nan 8.290 nan 0.000 0.502 202 G N -1.635 107.188 108.800 0.039 0.000 2.502 202 G HA2 0.315 4.306 3.960 0.052 0.000 0.273 202 G HA3 0.315 4.306 3.960 0.052 0.000 0.273 202 G C 0.097 175.012 174.900 0.024 0.000 1.021 202 G CA 0.557 45.681 45.100 0.040 0.000 1.333 202 G HN 2.157 nan 8.290 nan 0.000 0.508 203 S N 0.512 116.228 115.700 0.027 0.000 2.571 203 S HA 0.929 5.430 4.470 0.052 0.000 0.284 203 S C -0.200 174.395 174.600 -0.008 0.000 1.128 203 S CA -1.161 57.016 58.200 -0.039 0.000 0.970 203 S CB 2.609 65.731 63.200 -0.130 0.000 1.039 203 S HN 0.998 nan 8.310 nan 0.000 0.485 204 R N 0.890 121.386 120.500 -0.007 0.000 2.764 204 R HA 0.603 4.974 4.340 0.052 0.000 0.270 204 R C -1.432 174.914 176.300 0.078 0.000 1.014 204 R CA -0.947 55.230 56.100 0.128 0.000 0.904 204 R CB 0.594 31.000 30.300 0.175 0.000 1.236 204 R HN 0.480 nan 8.270 nan 0.000 0.466 205 I N 2.321 123.039 120.570 0.248 0.000 2.291 205 I HA 0.213 4.414 4.170 0.052 0.000 0.290 205 I C -0.537 175.706 176.117 0.210 0.000 1.050 205 I CA -0.497 60.939 61.300 0.227 0.000 1.245 205 I CB 0.635 38.888 38.000 0.422 0.000 1.405 205 I HN 0.580 nan 8.210 nan 0.000 0.478 206 N N 8.593 127.373 118.700 0.133 0.000 2.546 206 N HA 0.380 5.152 4.740 0.052 0.000 0.238 206 N C -1.237 174.338 175.510 0.108 0.000 0.984 206 N CA -0.263 52.857 53.050 0.116 0.000 0.935 206 N CB 0.685 39.227 38.487 0.090 0.000 1.122 206 N HN 0.435 nan 8.380 nan 0.000 0.510 207 L N 1.691 122.987 121.223 0.120 0.000 2.317 207 L HA 0.559 4.930 4.340 0.052 0.000 0.281 207 L C 1.149 178.081 176.870 0.104 0.000 1.024 207 L CA -0.998 53.906 54.840 0.106 0.000 0.810 207 L CB 1.729 43.860 42.059 0.121 0.000 1.240 207 L HN 0.725 nan 8.230 nan 0.000 0.427 208 G N 3.432 112.294 108.800 0.103 0.000 2.272 208 G HA2 -0.282 3.709 3.960 0.052 0.000 0.280 208 G HA3 -0.282 3.709 3.960 0.052 0.000 0.280 208 G C 0.334 175.353 174.900 0.198 0.000 1.067 208 G CA 0.011 45.193 45.100 0.138 0.000 0.902 208 G HN 0.694 nan 8.290 nan 0.000 0.500 209 L N -2.693 118.629 121.223 0.166 0.000 3.795 209 L HA -0.193 4.178 4.340 0.052 0.000 0.489 209 L C 1.939 178.971 176.870 0.269 0.000 1.259 209 L CA 1.199 56.154 54.840 0.192 0.000 0.765 209 L CB -1.343 40.820 42.059 0.174 0.000 1.519 209 L HN 2.109 nan 8.230 nan 0.000 0.842 210 G N -1.161 107.741 108.800 0.170 0.000 2.217 210 G HA2 -0.276 3.715 3.960 0.052 0.000 0.246 210 G HA3 -0.276 3.715 3.960 0.052 0.000 0.246 210 G C 0.900 175.827 174.900 0.045 0.000 0.990 210 G CA 0.414 45.590 45.100 0.127 0.000 0.627 210 G HN 1.066 nan 8.290 nan 0.000 0.522 211 A N -0.414 122.415 122.820 0.016 0.000 2.121 211 A HA 0.562 4.913 4.320 0.052 0.000 0.218 211 A C 1.045 178.604 177.584 -0.043 0.000 1.154 211 A CA 1.468 53.439 52.037 -0.110 0.000 0.679 211 A CB -0.069 18.859 19.000 -0.120 0.000 0.795 211 A HN 0.971 nan 8.150 nan 0.000 0.458 212 I N 0.326 120.908 120.570 0.019 0.000 2.563 212 I HA 0.259 4.461 4.170 0.052 0.000 0.281 212 I C -1.435 174.716 176.117 0.058 0.000 1.110 212 I CA -0.388 60.929 61.300 0.029 0.000 1.073 212 I CB 2.168 40.211 38.000 0.072 0.000 1.215 212 I HN -0.177 nan 8.210 nan 0.000 0.460 213 V N 4.327 124.258 119.914 0.030 0.000 2.715 213 V HA 0.847 4.998 4.120 0.052 0.000 0.310 213 V C -0.049 176.068 176.094 0.038 0.000 1.054 213 V CA -0.544 61.795 62.300 0.066 0.000 0.928 213 V CB 2.025 33.883 31.823 0.058 0.000 1.007 213 V HN 0.756 nan 8.190 nan 0.000 0.437 214 A N 2.081 124.977 122.820 0.128 0.000 2.411 214 A HA 0.632 4.983 4.320 0.052 0.000 0.285 214 A C 0.375 178.116 177.584 0.262 0.000 1.129 214 A CA 0.058 52.152 52.037 0.095 0.000 0.736 214 A CB 1.498 20.567 19.000 0.115 0.000 1.186 214 A HN 0.941 nan 8.150 nan 0.000 0.445 215 S N 0.913 116.698 115.700 0.142 0.000 2.503 215 S HA 0.530 5.031 4.470 0.052 0.000 0.215 215 S C 0.767 175.477 174.600 0.184 0.000 1.003 215 S CA 0.569 58.903 58.200 0.223 0.000 0.910 215 S CB 0.279 63.547 63.200 0.114 0.000 0.790 215 S HN 1.727 nan 8.310 nan 0.000 0.514 216 A N 1.127 123.872 122.820 -0.124 0.000 2.414 216 A HA 0.855 5.207 4.320 0.052 0.000 0.306 216 A C 0.027 177.176 177.584 -0.724 0.000 1.054 216 A CA -0.537 51.315 52.037 -0.309 0.000 0.724 216 A CB 0.979 19.886 19.000 -0.155 0.000 1.267 216 A HN 0.742 nan 8.150 nan 0.000 0.418 217 A N 2.569 124.886 122.820 -0.840 0.000 2.598 217 A HA 0.340 4.691 4.320 0.052 0.000 0.239 217 A C 1.065 178.453 177.584 -0.328 0.000 1.032 217 A CA 1.076 52.688 52.037 -0.709 0.000 0.760 217 A CB -0.596 18.252 19.000 -0.254 0.000 0.946 217 A HN 1.943 nan 8.150 nan 0.000 0.512 218 Q N 0.480 120.175 119.800 -0.176 0.000 2.436 218 Q HA -0.271 4.100 4.340 0.052 0.000 0.264 218 Q C -0.649 175.290 176.000 -0.101 0.000 1.093 218 Q CA 1.769 57.597 55.803 0.041 0.000 0.994 218 Q CB -2.253 26.620 28.738 0.224 0.000 1.434 218 Q HN 0.950 nan 8.270 nan 0.000 0.520 219 Q N 0.000 119.654 119.800 -0.243 0.000 2.616 219 Q HA 0.454 4.825 4.340 0.052 0.000 0.250 219 Q C -2.774 173.020 176.000 -0.344 0.000 0.991 219 Q CA -2.007 53.627 55.803 -0.280 0.000 0.707 219 Q CB 1.965 30.574 28.738 -0.215 0.000 1.247 219 Q HN 0.062 nan 8.270 nan 0.000 0.491 220 P HA 0.013 nan 4.420 nan 0.000 0.276 220 P C -0.337 176.811 177.300 -0.254 0.000 1.253 220 P CA 0.255 63.059 63.100 -0.494 0.000 0.766 220 P CB 0.841 32.105 31.700 -0.727 0.000 0.845 221 T N 1.568 116.022 114.554 -0.167 0.000 2.797 221 T HA 0.416 4.797 4.350 0.052 0.000 0.279 221 T C -0.002 174.651 174.700 -0.079 0.000 0.991 221 T CA -1.022 61.011 62.100 -0.112 0.000 0.979 221 T CB 1.747 70.561 68.868 -0.089 0.000 0.943 221 T HN 0.284 nan 8.240 nan 0.000 0.444 222 R N 2.931 123.384 120.500 -0.078 0.000 2.349 222 R HA 0.447 4.818 4.340 0.052 0.000 0.299 222 R C -2.720 173.536 176.300 -0.073 0.000 1.027 222 R CA -1.919 54.137 56.100 -0.073 0.000 0.958 222 R CB 0.563 30.816 30.300 -0.079 0.000 1.047 222 R HN 0.420 nan 8.270 nan 0.000 0.468 223 P HA 0.050 nan 4.420 nan 0.000 0.274 223 P C -1.193 176.059 177.300 -0.081 0.000 1.256 223 P CA -0.358 62.704 63.100 -0.062 0.000 0.795 223 P CB 0.542 32.218 31.700 -0.040 0.000 1.038 224 D N 0.660 121.007 120.400 -0.089 0.000 2.325 224 D HA 0.161 4.832 4.640 0.052 0.000 0.251 224 D C -0.243 175.940 176.300 -0.195 0.000 1.196 224 D CA 0.335 54.256 54.000 -0.130 0.000 0.866 224 D CB -0.178 40.542 40.800 -0.135 0.000 1.101 224 D HN 0.196 nan 8.370 nan 0.000 0.476 225 L N 2.898 124.002 121.223 -0.198 0.000 3.366 225 L HA 0.120 4.492 4.340 0.052 0.000 0.304 225 L C 1.291 177.957 176.870 -0.341 0.000 1.292 225 L CA -0.144 54.523 54.840 -0.288 0.000 1.012 225 L CB 0.385 42.566 42.059 0.204 0.000 1.414 225 L HN 0.327 nan 8.230 nan 0.000 0.603 226 S N -2.471 113.026 115.700 -0.338 0.000 2.524 226 S HA 0.099 4.601 4.470 0.052 0.000 0.216 226 S C 0.402 174.817 174.600 -0.308 0.000 0.987 226 S CA -0.006 58.056 58.200 -0.231 0.000 0.909 226 S CB 0.284 63.400 63.200 -0.140 0.000 0.781 226 S HN 0.351 nan 8.310 nan 0.000 0.521 227 D N -0.288 119.830 120.400 -0.471 0.000 2.312 227 D HA 0.259 4.930 4.640 0.052 0.000 0.229 227 D C -0.681 175.395 176.300 -0.372 0.000 1.337 227 D CA -0.568 53.232 54.000 -0.333 0.000 0.964 227 D CB -0.220 40.463 40.800 -0.194 0.000 1.456 227 D HN 0.015 nan 8.370 nan 0.000 0.547 228 F N 1.217 121.033 119.950 -0.222 0.000 2.771 228 F HA 0.011 4.569 4.527 0.052 0.000 0.299 228 F C 2.235 177.976 175.800 -0.099 0.000 1.177 228 F CA 0.802 58.709 58.000 -0.155 0.000 1.450 228 F CB 0.132 39.011 39.000 -0.202 0.000 1.114 228 F HN 0.279 nan 8.300 nan 0.000 0.587 229 S N -1.388 114.320 115.700 0.013 0.000 2.694 229 S HA 0.281 4.783 4.470 0.052 0.000 0.225 229 S C 2.054 176.634 174.600 -0.033 0.000 1.012 229 S CA 0.322 58.523 58.200 0.002 0.000 0.896 229 S CB -1.027 62.173 63.200 0.001 0.000 0.838 229 S HN 0.230 nan 8.310 nan 0.000 0.604 230 G N 2.491 111.255 108.800 -0.060 0.000 2.609 230 G HA2 0.057 4.048 3.960 0.052 0.000 0.167 230 G HA3 0.057 4.048 3.960 0.052 0.000 0.167 230 G C 1.487 176.337 174.900 -0.085 0.000 1.668 230 G CA 1.676 46.735 45.100 -0.067 0.000 0.886 230 G HN 0.565 nan 8.290 nan 0.000 0.378 231 T N 0.035 114.525 114.554 -0.106 0.000 2.720 231 T HA 0.018 4.399 4.350 0.052 0.000 0.268 231 T C 2.289 176.906 174.700 -0.139 0.000 1.037 231 T CA 1.810 63.844 62.100 -0.110 0.000 1.144 231 T CB -0.433 68.367 68.868 -0.114 0.000 0.864 231 T HN 0.577 nan 8.240 nan 0.000 0.444 232 A N 0.897 123.583 122.820 -0.225 0.000 2.302 232 A HA 0.275 4.626 4.320 0.052 0.000 0.219 232 A C 2.089 179.558 177.584 -0.191 0.000 1.243 232 A CA -0.186 51.672 52.037 -0.298 0.000 0.856 232 A CB -0.526 18.095 19.000 -0.632 0.000 0.893 232 A HN 0.121 nan 8.150 nan 0.000 0.491 233 R N 0.853 121.299 120.500 -0.090 0.000 2.234 233 R HA -0.256 4.116 4.340 0.052 0.000 0.262 233 R C 1.428 177.754 176.300 0.044 0.000 1.150 233 R CA 2.247 58.346 56.100 -0.000 0.000 0.981 233 R CB -0.943 29.353 30.300 -0.007 0.000 0.899 233 R HN 0.766 nan 8.270 nan 0.000 0.458 234 N N -0.454 118.259 118.700 0.023 0.000 2.409 234 N HA -0.091 4.681 4.740 0.052 0.000 0.179 234 N C 1.010 176.580 175.510 0.101 0.000 1.032 234 N CA 0.363 53.442 53.050 0.050 0.000 0.898 234 N CB 0.165 38.669 38.487 0.027 0.000 0.971 234 N HN 0.115 nan 8.380 nan 0.000 0.441 235 Q N -0.477 119.403 119.800 0.135 0.000 2.444 235 Q HA 0.282 4.653 4.340 0.052 0.000 0.206 235 Q C 1.448 177.738 176.000 0.483 0.000 0.948 235 Q CA 0.081 56.050 55.803 0.277 0.000 0.946 235 Q CB 0.173 29.074 28.738 0.272 0.000 1.027 235 Q HN 0.344 nan 8.270 nan 0.000 0.513 236 A N 0.195 123.263 122.820 0.413 0.000 2.019 236 A HA -0.185 4.167 4.320 0.052 0.000 0.219 236 A C 1.512 179.137 177.584 0.069 0.000 1.164 236 A CA 1.746 53.957 52.037 0.290 0.000 0.644 236 A CB -0.123 18.988 19.000 0.185 0.000 0.805 236 A HN 0.284 nan 8.150 nan 0.000 0.449 237 D N -0.791 119.665 120.400 0.093 0.000 2.349 237 D HA 0.067 4.739 4.640 0.052 0.000 0.214 237 D C 0.982 177.316 176.300 0.056 0.000 1.063 237 D CA 0.726 54.751 54.000 0.042 0.000 0.847 237 D CB -0.020 40.808 40.800 0.046 0.000 0.933 237 D HN 0.498 nan 8.370 nan 0.000 0.513 238 T N -2.192 112.430 114.554 0.114 0.000 2.788 238 T HA 0.056 4.438 4.350 0.052 0.000 0.287 238 T C 1.565 176.298 174.700 0.054 0.000 1.007 238 T CA -0.729 61.456 62.100 0.142 0.000 1.005 238 T CB 0.977 70.025 68.868 0.300 0.000 1.012 238 T HN -0.043 nan 8.240 nan 0.000 0.530 239 L N 0.691 121.906 121.223 -0.013 0.000 2.064 239 L HA -0.173 4.198 4.340 0.052 0.000 0.216 239 L C 2.172 178.898 176.870 -0.240 0.000 1.077 239 L CA 1.942 56.680 54.840 -0.171 0.000 0.766 239 L CB -1.190 40.621 42.059 -0.414 0.000 0.890 239 L HN 0.804 nan 8.230 nan 0.000 0.435 240 Y N -0.552 119.820 120.300 0.120 0.000 2.439 240 Y HA 0.092 4.673 4.550 0.052 0.000 0.292 240 Y C 2.379 178.275 175.900 -0.006 0.000 1.130 240 Y CA 0.849 59.065 58.100 0.194 0.000 1.254 240 Y CB -0.994 37.655 38.460 0.315 0.000 1.000 240 Y HN 0.257 nan 8.280 nan 0.000 0.554 241 G N 0.319 109.040 108.800 -0.132 0.000 2.456 241 G HA2 -0.165 3.826 3.960 0.052 0.000 0.213 241 G HA3 -0.165 3.826 3.960 0.052 0.000 0.213 241 G C 1.619 176.257 174.900 -0.437 0.000 1.215 241 G CA 0.440 45.137 45.100 -0.672 0.000 0.805 241 G HN 0.223 nan 8.290 nan 0.000 0.537 242 K N 0.825 121.049 120.400 -0.294 0.000 2.077 242 K HA -0.186 4.165 4.320 0.052 0.000 0.213 242 K C 2.864 179.179 176.600 -0.474 0.000 1.051 242 K CA 1.354 57.377 56.287 -0.441 0.000 0.929 242 K CB -0.391 31.801 32.500 -0.514 0.000 0.715 242 K HN 0.265 nan 8.250 nan 0.000 0.451 243 A N 1.359 124.049 122.820 -0.218 0.000 1.908 243 A HA -0.241 4.110 4.320 0.052 0.000 0.218 243 A C 2.108 179.675 177.584 -0.028 0.000 1.181 243 A CA 1.662 53.690 52.037 -0.015 0.000 0.627 243 A CB -0.770 18.309 19.000 0.132 0.000 0.818 243 A HN 0.401 nan 8.150 nan 0.000 0.445 244 H N -0.412 118.536 119.070 -0.204 0.000 2.363 244 H HA 0.049 4.637 4.556 0.052 0.000 0.301 244 H C 2.359 177.526 175.328 -0.268 0.000 1.074 244 H CA 1.384 57.238 56.048 -0.325 0.000 1.354 244 H CB -0.100 29.230 29.762 -0.721 0.000 1.397 244 H HN 0.429 nan 8.280 nan 0.000 0.516 245 A N 0.302 123.009 122.820 -0.188 0.000 1.877 245 A HA -0.158 4.193 4.320 0.052 0.000 0.216 245 A C 2.769 180.247 177.584 -0.176 0.000 1.186 245 A CA 1.794 53.733 52.037 -0.163 0.000 0.620 245 A CB -0.840 18.050 19.000 -0.184 0.000 0.822 245 A HN 0.438 nan 8.150 nan 0.000 0.443 246 S N -0.335 115.247 115.700 -0.197 0.000 2.370 246 S HA -0.148 4.353 4.470 0.052 0.000 0.226 246 S C 1.761 176.319 174.600 -0.070 0.000 1.033 246 S CA 1.618 59.752 58.200 -0.110 0.000 1.011 246 S CB -0.495 62.673 63.200 -0.053 0.000 0.852 246 S HN 0.526 nan 8.310 nan 0.000 0.457 247 I N 1.543 122.046 120.570 -0.113 0.000 2.493 247 I HA -0.166 4.035 4.170 0.052 0.000 0.254 247 I C 2.511 178.566 176.117 -0.103 0.000 1.160 247 I CA 1.354 62.610 61.300 -0.073 0.000 1.445 247 I CB -0.493 37.415 38.000 -0.153 0.000 1.086 247 I HN 0.428 nan 8.210 nan 0.000 0.433 248 T N -2.259 112.181 114.554 -0.190 0.000 2.894 248 T HA -0.018 4.363 4.350 0.052 0.000 0.258 248 T C 1.696 176.362 174.700 -0.056 0.000 1.043 248 T CA 0.450 62.480 62.100 -0.116 0.000 1.141 248 T CB -0.269 68.533 68.868 -0.109 0.000 0.873 248 T HN 0.267 nan 8.240 nan 0.000 0.449 249 E N 1.204 121.371 120.200 -0.056 0.000 2.085 249 E HA -0.112 4.269 4.350 0.052 0.000 0.194 249 E C 2.168 178.758 176.600 -0.016 0.000 0.994 249 E CA 1.039 57.420 56.400 -0.032 0.000 0.801 249 E CB -0.418 29.264 29.700 -0.031 0.000 0.743 249 E HN 0.355 nan 8.360 nan 0.000 0.453 250 L N 0.952 122.169 121.223 -0.010 0.000 1.989 250 L HA -0.175 4.196 4.340 0.052 0.000 0.211 250 L C 2.363 179.233 176.870 0.001 0.000 1.071 250 L CA 1.473 56.316 54.840 0.004 0.000 0.749 250 L CB -0.304 41.771 42.059 0.026 0.000 0.890 250 L HN 0.065 nan 8.230 nan 0.000 0.431 251 L N -1.165 120.061 121.223 0.005 0.000 2.291 251 L HA -0.128 4.243 4.340 0.052 0.000 0.214 251 L C 1.739 178.607 176.870 -0.003 0.000 1.120 251 L CA 0.377 55.220 54.840 0.005 0.000 0.799 251 L CB -0.263 41.812 42.059 0.027 0.000 0.925 251 L HN 0.335 nan 8.230 nan 0.000 0.446 252 Q N -0.201 119.595 119.800 -0.006 0.000 2.280 252 Q HA 0.142 4.513 4.340 0.052 0.000 0.202 252 Q C -0.120 175.876 176.000 -0.007 0.000 0.903 252 Q CA 0.031 55.830 55.803 -0.007 0.000 0.948 252 Q CB 0.107 28.840 28.738 -0.008 0.000 1.058 252 Q HN 0.197 nan 8.270 nan 0.000 0.493 253 L N 0.860 122.079 121.223 -0.007 0.000 2.416 253 L HA 0.365 4.736 4.340 0.052 0.000 0.272 253 L C -0.286 176.580 176.870 -0.007 0.000 1.161 253 L CA -0.255 54.581 54.840 -0.006 0.000 0.845 253 L CB 0.547 42.602 42.059 -0.006 0.000 1.119 253 L HN 0.115 nan 8.230 nan 0.000 0.464 254 A N 4.910 127.726 122.820 -0.006 0.000 2.409 254 A HA 0.389 4.740 4.320 0.052 0.000 0.262 254 A C -0.163 177.418 177.584 -0.005 0.000 1.113 254 A CA -0.592 51.442 52.037 -0.006 0.000 0.790 254 A CB 0.106 19.103 19.000 -0.005 0.000 1.046 254 A HN 0.708 nan 8.150 nan 0.000 0.496 255 Q N 1.234 121.030 119.800 -0.007 0.000 2.332 255 Q HA 0.317 4.689 4.340 0.052 0.000 0.263 255 Q C 0.934 176.933 176.000 -0.002 0.000 0.979 255 Q CA 0.667 56.468 55.803 -0.005 0.000 0.885 255 Q CB 1.071 29.804 28.738 -0.008 0.000 1.218 255 Q HN 0.881 nan 8.270 nan 0.000 0.405 256 G N 2.882 111.686 108.800 0.006 0.000 2.583 256 G HA2 0.241 4.232 3.960 0.052 0.000 0.275 256 G HA3 0.241 4.232 3.960 0.052 0.000 0.275 256 G C -2.164 172.736 174.900 0.000 0.000 1.342 256 G CA -0.929 44.176 45.100 0.008 0.000 1.030 256 G HN 0.428 nan 8.290 nan 0.000 0.520 257 P HA 0.172 nan 4.420 nan 0.000 0.261 257 P C -0.749 176.537 177.300 -0.023 0.000 1.173 257 P CA 0.480 63.567 63.100 -0.021 0.000 0.760 257 P CB 0.376 32.057 31.700 -0.031 0.000 0.783 258 K N 4.348 124.729 120.400 -0.032 0.000 2.316 258 K HA 0.685 5.036 4.320 0.052 0.000 0.251 258 K C -2.685 173.885 176.600 -0.050 0.000 0.934 258 K CA -2.263 54.004 56.287 -0.033 0.000 0.802 258 K CB 0.295 32.779 32.500 -0.027 0.000 1.171 258 K HN 0.138 nan 8.250 nan 0.000 0.426 259 P HA 0.178 nan 4.420 nan 0.000 0.274 259 P C -0.145 177.110 177.300 -0.075 0.000 1.260 259 P CA -0.414 62.640 63.100 -0.076 0.000 0.793 259 P CB 0.581 32.232 31.700 -0.081 0.000 1.048 260 G N -0.697 108.048 108.800 -0.092 0.000 2.531 260 G HA2 0.109 4.100 3.960 0.052 0.000 0.281 260 G HA3 0.109 4.100 3.960 0.052 0.000 0.281 260 G C 0.601 175.451 174.900 -0.083 0.000 1.382 260 G CA -0.226 44.823 45.100 -0.084 0.000 1.045 260 G HN 0.556 nan 8.290 nan 0.000 0.533 261 Q N -1.530 118.225 119.800 -0.075 0.000 2.212 261 Q HA 0.095 4.466 4.340 0.052 0.000 0.199 261 Q C 1.208 177.155 176.000 -0.088 0.000 0.950 261 Q CA 1.221 56.983 55.803 -0.067 0.000 0.863 261 Q CB 0.125 28.833 28.738 -0.050 0.000 0.944 261 Q HN 0.658 nan 8.270 nan 0.000 0.465 262 T N -3.986 110.497 114.554 -0.119 0.000 2.888 262 T HA 0.306 4.687 4.350 0.052 0.000 0.288 262 T C 0.259 174.795 174.700 -0.273 0.000 1.063 262 T CA -0.761 61.234 62.100 -0.174 0.000 1.010 262 T CB 1.287 70.067 68.868 -0.146 0.000 1.214 262 T HN -0.067 nan 8.240 nan 0.000 0.533 263 E N 0.176 120.093 120.200 -0.472 0.000 2.208 263 E HA -0.028 4.353 4.350 0.052 0.000 0.193 263 E C 2.135 178.409 176.600 -0.544 0.000 0.988 263 E CA 1.109 57.104 56.400 -0.675 0.000 0.828 263 E CB -0.387 28.468 29.700 -1.407 0.000 0.763 263 E HN 0.580 nan 8.360 nan 0.000 0.478 264 V N -0.663 118.998 119.914 -0.422 0.000 2.667 264 V HA -0.161 3.990 4.120 0.052 0.000 0.252 264 V C 2.037 178.049 176.094 -0.136 0.000 1.065 264 V CA 1.914 64.099 62.300 -0.192 0.000 1.083 264 V CB -0.190 31.608 31.823 -0.042 0.000 0.692 264 V HN 0.185 nan 8.190 nan 0.000 0.468 265 E N 0.678 120.791 120.200 -0.145 0.000 2.112 265 E HA -0.149 4.232 4.350 0.052 0.000 0.190 265 E C 2.155 178.681 176.600 -0.124 0.000 0.979 265 E CA 1.551 57.885 56.400 -0.110 0.000 0.814 265 E CB -0.106 29.537 29.700 -0.095 0.000 0.762 265 E HN 0.695 nan 8.360 nan 0.000 0.460 266 T N 1.105 115.563 114.554 -0.159 0.000 2.708 266 T HA -0.144 4.237 4.350 0.052 0.000 0.266 266 T C 1.902 176.516 174.700 -0.143 0.000 1.037 266 T CA 1.488 63.498 62.100 -0.150 0.000 1.146 266 T CB -0.123 68.639 68.868 -0.177 0.000 0.865 266 T HN 0.198 nan 8.240 nan 0.000 0.435 267 M N 0.751 120.260 119.600 -0.152 0.000 2.086 267 M HA -0.093 4.418 4.480 0.052 0.000 0.261 267 M C 2.375 178.594 176.300 -0.135 0.000 1.067 267 M CA 1.629 56.857 55.300 -0.120 0.000 1.116 267 M CB -0.414 32.142 32.600 -0.073 0.000 1.348 267 M HN 0.160 nan 8.290 nan 0.000 0.407 268 K N 0.250 120.583 120.400 -0.112 0.000 2.044 268 K HA -0.192 4.159 4.320 0.052 0.000 0.210 268 K C 1.869 178.384 176.600 -0.142 0.000 1.049 268 K CA 1.238 57.456 56.287 -0.116 0.000 0.927 268 K CB -0.461 31.995 32.500 -0.074 0.000 0.713 268 K HN 0.156 nan 8.250 nan 0.000 0.443 269 L N 0.785 121.936 121.223 -0.120 0.000 2.083 269 L HA -0.163 4.208 4.340 0.052 0.000 0.209 269 L C 2.135 178.926 176.870 -0.133 0.000 1.083 269 L CA 1.292 56.066 54.840 -0.110 0.000 0.752 269 L CB -0.529 41.474 42.059 -0.093 0.000 0.899 269 L HN 0.117 nan 8.230 nan 0.000 0.433 270 L N -0.811 120.319 121.223 -0.155 0.000 2.056 270 L HA -0.053 4.318 4.340 0.052 0.000 0.207 270 L C 2.571 179.289 176.870 -0.254 0.000 1.078 270 L CA 1.840 56.580 54.840 -0.167 0.000 0.749 270 L CB -1.507 40.463 42.059 -0.150 0.000 0.901 270 L HN 0.253 nan 8.230 nan 0.000 0.433 271 A N -1.307 121.281 122.820 -0.387 0.000 2.070 271 A HA -0.220 4.131 4.320 0.052 0.000 0.220 271 A C 2.041 179.325 177.584 -0.501 0.000 1.159 271 A CA 1.344 52.918 52.037 -0.771 0.000 0.656 271 A CB -0.407 18.071 19.000 -0.870 0.000 0.800 271 A HN 0.614 nan 8.150 nan 0.000 0.453 272 Q N -0.746 118.903 119.800 -0.252 0.000 2.392 272 Q HA 0.097 4.468 4.340 0.052 0.000 0.203 272 Q C -0.058 175.890 176.000 -0.087 0.000 0.917 272 Q CA 0.103 55.830 55.803 -0.127 0.000 0.939 272 Q CB 0.170 28.856 28.738 -0.087 0.000 1.063 272 Q HN 0.452 nan 8.270 nan 0.000 0.516 273 K N 0.989 121.325 120.400 -0.106 0.000 2.218 273 K HA 0.026 4.377 4.320 0.052 0.000 0.276 273 K C 1.257 177.836 176.600 -0.036 0.000 1.022 273 K CA 0.166 56.415 56.287 -0.064 0.000 0.946 273 K CB 0.970 33.427 32.500 -0.071 0.000 1.000 273 K HN 0.029 nan 8.250 nan 0.000 0.468 274 T N -0.604 113.942 114.554 -0.013 0.000 3.007 274 T HA -0.103 4.278 4.350 0.052 0.000 0.270 274 T C 1.683 176.389 174.700 0.010 0.000 1.107 274 T CA 1.002 63.107 62.100 0.009 0.000 1.118 274 T CB -0.133 68.742 68.868 0.012 0.000 0.889 274 T HN 0.509 nan 8.240 nan 0.000 0.506 275 A N 1.105 123.920 122.820 -0.008 0.000 2.070 275 A HA 0.399 4.750 4.320 0.052 0.000 0.220 275 A C 2.716 180.302 177.584 0.003 0.000 1.159 275 A CA 1.513 53.543 52.037 -0.011 0.000 0.656 275 A CB -1.160 17.823 19.000 -0.027 0.000 0.800 275 A HN 0.763 nan 8.150 nan 0.000 0.453 276 A N -0.340 122.484 122.820 0.006 0.000 1.840 276 A HA 0.056 4.407 4.320 0.052 0.000 0.214 276 A C 2.076 179.738 177.584 0.130 0.000 1.198 276 A CA 1.521 53.589 52.037 0.052 0.000 0.608 276 A CB -0.719 18.252 19.000 -0.048 0.000 0.839 276 A HN 0.613 nan 8.150 nan 0.000 0.443 277 L N 0.306 121.613 121.223 0.141 0.000 2.042 277 L HA -0.198 4.174 4.340 0.052 0.000 0.210 277 L C 1.637 178.535 176.870 0.047 0.000 1.076 277 L CA 2.559 57.471 54.840 0.120 0.000 0.749 277 L CB -0.748 41.380 42.059 0.115 0.000 0.893 277 L HN 0.361 nan 8.230 nan 0.000 0.432 278 D N -1.267 119.159 120.400 0.044 0.000 2.190 278 D HA -0.197 4.474 4.640 0.052 0.000 0.200 278 D C 2.386 178.713 176.300 0.045 0.000 0.992 278 D CA 1.450 55.474 54.000 0.040 0.000 0.854 278 D CB -0.103 40.713 40.800 0.026 0.000 0.936 278 D HN 0.358 nan 8.370 nan 0.000 0.462 279 S N -0.801 114.918 115.700 0.032 0.000 2.414 279 S HA -0.023 4.478 4.470 0.052 0.000 0.227 279 S C 1.875 176.471 174.600 -0.005 0.000 1.022 279 S CA 0.059 58.285 58.200 0.043 0.000 0.958 279 S CB 0.029 63.246 63.200 0.029 0.000 0.797 279 S HN 0.084 nan 8.310 nan 0.000 0.493 280 I N 2.131 122.643 120.570 -0.096 0.000 2.099 280 I HA -0.179 4.022 4.170 0.052 0.000 0.239 280 I C 2.286 178.228 176.117 -0.291 0.000 1.066 280 I CA 1.561 62.684 61.300 -0.296 0.000 1.324 280 I CB -1.398 36.340 38.000 -0.436 0.000 1.037 280 I HN 0.331 nan 8.210 nan 0.000 0.401 281 K N 0.264 120.540 120.400 -0.205 0.000 2.015 281 K HA -0.257 4.095 4.320 0.052 0.000 0.216 281 K C 2.209 178.695 176.600 -0.191 0.000 1.052 281 K CA 1.962 58.108 56.287 -0.233 0.000 0.937 281 K CB -0.604 31.881 32.500 -0.025 0.000 0.719 281 K HN 0.149 nan 8.250 nan 0.000 0.446 282 F N 2.370 122.236 119.950 -0.139 0.000 2.126 282 F HA -0.235 4.321 4.527 0.049 0.000 0.299 282 F C 2.307 178.040 175.800 -0.113 0.000 1.096 282 F CA 1.605 59.550 58.000 -0.091 0.000 1.255 282 F CB -0.047 38.923 39.000 -0.050 0.000 0.997 282 F HN 0.076 nan 8.300 nan 0.000 0.479 283 Q N 0.020 119.773 119.800 -0.079 0.000 2.123 283 Q HA -0.127 4.244 4.340 0.052 0.000 0.199 283 Q C 2.372 178.225 176.000 -0.246 0.000 0.966 283 Q CA 1.444 57.163 55.803 -0.140 0.000 0.845 283 Q CB -0.169 28.545 28.738 -0.041 0.000 0.907 283 Q HN 0.477 nan 8.270 nan 0.000 0.439 284 L N 0.174 121.189 121.223 -0.347 0.000 1.994 284 L HA -0.198 4.174 4.340 0.052 0.000 0.208 284 L C 2.565 179.238 176.870 -0.327 0.000 1.071 284 L CA 1.117 55.710 54.840 -0.411 0.000 0.745 284 L CB -0.742 40.830 42.059 -0.812 0.000 0.892 284 L HN 0.223 nan 8.230 nan 0.000 0.431 285 A N 0.041 122.630 122.820 -0.385 0.000 1.917 285 A HA -0.259 4.092 4.320 0.052 0.000 0.219 285 A C 2.473 179.955 177.584 -0.170 0.000 1.182 285 A CA 2.103 54.107 52.037 -0.056 0.000 0.633 285 A CB -0.741 18.224 19.000 -0.058 0.000 0.819 285 A HN 0.471 nan 8.150 nan 0.000 0.448 286 A N 0.016 122.617 122.820 -0.365 0.000 1.930 286 A HA -0.028 4.323 4.320 0.052 0.000 0.217 286 A C 2.430 179.921 177.584 -0.155 0.000 1.175 286 A CA 2.092 53.932 52.037 -0.329 0.000 0.627 286 A CB -0.850 17.864 19.000 -0.477 0.000 0.815 286 A HN 1.058 nan 8.150 nan 0.000 0.443 287 S N -0.751 114.877 115.700 -0.120 0.000 2.522 287 S HA -0.043 4.458 4.470 0.052 0.000 0.227 287 S C 1.237 175.824 174.600 -0.021 0.000 0.986 287 S CA 1.421 59.588 58.200 -0.055 0.000 0.929 287 S CB -0.655 62.520 63.200 -0.041 0.000 0.769 287 S HN 0.786 nan 8.310 nan 0.000 0.529 288 T N -3.450 111.100 114.554 -0.005 0.000 3.288 288 T HA 0.567 4.948 4.350 0.052 0.000 0.293 288 T C 1.188 175.900 174.700 0.020 0.000 1.008 288 T CA 0.205 62.321 62.100 0.027 0.000 0.929 288 T CB -0.065 68.852 68.868 0.081 0.000 1.152 288 T HN 0.970 nan 8.240 nan 0.000 0.517 289 G N 1.921 110.719 108.800 -0.004 0.000 2.258 289 G HA2 -0.286 3.705 3.960 0.052 0.000 0.274 289 G HA3 -0.286 3.705 3.960 0.052 0.000 0.274 289 G C 0.048 174.950 174.900 0.003 0.000 1.021 289 G CA 0.768 45.864 45.100 -0.007 0.000 0.798 289 G HN 0.694 nan 8.290 nan 0.000 0.507 290 K N -0.982 119.435 120.400 0.027 0.000 2.502 290 K HA 0.651 5.002 4.320 0.052 0.000 0.252 290 K C 0.312 176.935 176.600 0.039 0.000 1.043 290 K CA -0.963 55.343 56.287 0.031 0.000 0.999 290 K CB 0.697 33.226 32.500 0.048 0.000 1.343 290 K HN -0.039 nan 8.250 nan 0.000 0.513 291 K N 0.506 120.931 120.400 0.041 0.000 2.210 291 K HA 0.239 4.590 4.320 0.052 0.000 0.236 291 K C 1.056 177.735 176.600 0.132 0.000 1.016 291 K CA -0.390 55.930 56.287 0.056 0.000 0.913 291 K CB 0.859 33.382 32.500 0.037 0.000 1.141 291 K HN 0.530 nan 8.250 nan 0.000 0.462 292 T N -0.270 114.363 114.554 0.133 0.000 3.023 292 T HA -0.049 4.332 4.350 0.052 0.000 0.266 292 T C 1.589 176.408 174.700 0.197 0.000 1.093 292 T CA 0.953 63.171 62.100 0.196 0.000 1.129 292 T CB 0.026 68.993 68.868 0.165 0.000 0.899 292 T HN 0.374 nan 8.240 nan 0.000 0.491 293 S N 1.621 117.388 115.700 0.112 0.000 2.507 293 S HA -0.062 4.439 4.470 0.052 0.000 0.235 293 S C 1.364 175.975 174.600 0.018 0.000 0.988 293 S CA 0.576 58.816 58.200 0.067 0.000 0.944 293 S CB -0.300 62.924 63.200 0.039 0.000 0.762 293 S HN 0.451 nan 8.310 nan 0.000 0.526 294 D N 0.092 120.471 120.400 -0.034 0.000 2.312 294 D HA 0.016 4.687 4.640 0.052 0.000 0.211 294 D C -0.434 175.646 176.300 -0.366 0.000 0.964 294 D CA 0.717 54.575 54.000 -0.237 0.000 0.877 294 D CB 0.013 40.588 40.800 -0.376 0.000 0.924 294 D HN 0.441 nan 8.370 nan 0.000 0.515 295 Y N 0.787 121.090 120.300 0.006 0.000 2.478 295 Y HA 0.261 4.843 4.550 0.054 0.000 0.329 295 Y C 1.091 177.001 175.900 0.017 0.000 0.967 295 Y CA -0.657 57.449 58.100 0.010 0.000 1.255 295 Y CB 0.952 39.416 38.460 0.006 0.000 1.103 295 Y HN -0.215 nan 8.280 nan 0.000 0.497 296 K N 0.841 121.310 120.400 0.116 0.000 2.644 296 K HA 0.182 4.533 4.320 0.052 0.000 0.198 296 K C -0.106 176.535 176.600 0.069 0.000 1.113 296 K CA -0.003 56.333 56.287 0.081 0.000 1.073 296 K CB 0.617 33.144 32.500 0.046 0.000 0.811 296 K HN 0.420 nan 8.250 nan 0.000 0.508 297 E N 2.099 122.352 120.200 0.088 0.000 2.296 297 E HA 0.009 4.391 4.350 0.052 0.000 0.196 297 E C -0.262 176.385 176.600 0.077 0.000 1.143 297 E CA 0.046 56.490 56.400 0.073 0.000 1.145 297 E CB 0.092 29.839 29.700 0.078 0.000 1.215 297 E HN 0.202 nan 8.360 nan 0.000 0.447 298 D N 1.221 121.667 120.400 0.077 0.000 3.523 298 D HA -0.300 4.371 4.640 0.052 0.000 0.258 298 D C 1.631 177.978 176.300 0.078 0.000 1.189 298 D CA 2.196 56.242 54.000 0.076 0.000 0.935 298 D CB -0.087 40.753 40.800 0.065 0.000 1.003 298 D HN 0.240 nan 8.370 nan 0.000 0.545 299 E N -0.037 120.203 120.200 0.067 0.000 2.106 299 E HA -0.081 4.300 4.350 0.052 0.000 0.192 299 E C 1.676 178.314 176.600 0.063 0.000 0.984 299 E CA 1.238 57.678 56.400 0.067 0.000 0.806 299 E CB -0.350 29.381 29.700 0.052 0.000 0.750 299 E HN 0.329 nan 8.360 nan 0.000 0.458 300 N N -0.717 118.016 118.700 0.056 0.000 2.120 300 N HA -0.109 4.662 4.740 0.052 0.000 0.188 300 N C 1.629 177.174 175.510 0.060 0.000 1.024 300 N CA 1.293 54.371 53.050 0.047 0.000 0.852 300 N CB -0.083 38.431 38.487 0.045 0.000 1.003 300 N HN 0.136 nan 8.380 nan 0.000 0.424 301 L N 0.817 122.095 121.223 0.093 0.000 2.017 301 L HA -0.194 4.177 4.340 0.052 0.000 0.208 301 L C 2.181 179.122 176.870 0.118 0.000 1.073 301 L CA 1.260 56.185 54.840 0.142 0.000 0.745 301 L CB -0.328 41.795 42.059 0.107 0.000 0.894 301 L HN 0.179 nan 8.230 nan 0.000 0.432 302 K N -0.648 119.802 120.400 0.084 0.000 2.057 302 K HA -0.134 4.218 4.320 0.052 0.000 0.207 302 K C 2.037 178.688 176.600 0.085 0.000 1.049 302 K CA 1.864 58.219 56.287 0.112 0.000 0.931 302 K CB -0.399 32.225 32.500 0.206 0.000 0.714 302 K HN 0.327 nan 8.250 nan 0.000 0.440 303 T N 1.126 115.718 114.554 0.063 0.000 2.867 303 T HA -0.139 4.242 4.350 0.052 0.000 0.268 303 T C 1.759 176.441 174.700 -0.030 0.000 1.057 303 T CA 1.114 63.236 62.100 0.036 0.000 1.136 303 T CB -0.016 68.868 68.868 0.027 0.000 0.874 303 T HN 0.367 nan 8.240 nan 0.000 0.466 304 E N -0.203 119.945 120.200 -0.087 0.000 2.047 304 E HA -0.122 4.260 4.350 0.052 0.000 0.191 304 E C 1.690 178.066 176.600 -0.373 0.000 0.987 304 E CA 1.091 57.340 56.400 -0.253 0.000 0.799 304 E CB -0.058 29.413 29.700 -0.382 0.000 0.752 304 E HN 0.594 nan 8.360 nan 0.000 0.449 305 Y N -1.368 118.767 120.300 -0.276 0.000 2.231 305 Y HA -0.046 4.535 4.550 0.051 0.000 0.294 305 Y C 1.789 177.489 175.900 -0.333 0.000 1.120 305 Y CA 0.913 58.759 58.100 -0.423 0.000 1.141 305 Y CB 0.056 38.051 38.460 -0.775 0.000 1.022 305 Y HN 0.101 nan 8.280 nan 0.000 0.523 306 F N -1.115 118.926 119.950 0.153 0.000 2.653 306 F HA 0.478 5.035 4.527 0.050 0.000 0.288 306 F C 1.272 177.102 175.800 0.050 0.000 1.121 306 F CA 0.223 58.276 58.000 0.088 0.000 1.384 306 F CB -0.342 38.702 39.000 0.074 0.000 1.115 306 F HN -0.028 nan 8.300 nan 0.000 0.599 307 G N 1.038 109.942 108.800 0.174 0.000 2.690 307 G HA2 -0.179 3.812 3.960 0.052 0.000 0.686 307 G HA3 -0.179 3.812 3.960 0.052 0.000 0.686 307 G C -0.770 174.197 174.900 0.112 0.000 1.277 307 G CA -1.156 44.007 45.100 0.106 0.000 0.799 307 G HN 0.184 nan 8.290 nan 0.000 0.613 308 K N 0.680 121.122 120.400 0.069 0.000 2.379 308 K HA 0.548 4.899 4.320 0.052 0.000 0.284 308 K C 1.275 177.907 176.600 0.052 0.000 1.044 308 K CA 1.286 57.607 56.287 0.056 0.000 0.974 308 K CB -0.041 32.481 32.500 0.036 0.000 0.962 308 K HN 1.384 nan 8.250 nan 0.000 0.474 309 T N 3.764 118.347 114.554 0.049 0.000 4.146 309 T HA -0.166 4.215 4.350 0.052 0.000 0.336 309 T C -0.566 174.158 174.700 0.040 0.000 0.762 309 T CA 1.059 63.180 62.100 0.035 0.000 1.914 309 T CB -1.482 67.401 68.868 0.025 0.000 1.897 309 T HN 0.884 nan 8.240 nan 0.000 0.862 310 E N -0.920 119.320 120.200 0.067 0.000 2.294 310 E HA -0.230 4.152 4.350 0.052 0.000 0.228 310 E C 1.124 177.770 176.600 0.077 0.000 1.253 310 E CA 0.963 57.414 56.400 0.085 0.000 0.716 310 E CB -1.679 28.037 29.700 0.027 0.000 1.184 310 E HN 0.888 nan 8.360 nan 0.000 0.374 311 S N -1.349 114.394 115.700 0.072 0.000 2.481 311 S HA -0.068 4.433 4.470 0.052 0.000 0.231 311 S C 1.402 176.038 174.600 0.060 0.000 0.996 311 S CA 0.586 58.819 58.200 0.054 0.000 0.942 311 S CB 0.138 63.362 63.200 0.040 0.000 0.768 311 S HN 0.300 nan 8.310 nan 0.000 0.520 312 N N 1.515 120.266 118.700 0.085 0.000 2.446 312 N HA 0.183 4.954 4.740 0.052 0.000 0.179 312 N C 1.264 176.832 175.510 0.098 0.000 1.054 312 N CA 0.346 53.445 53.050 0.082 0.000 0.905 312 N CB -0.263 38.278 38.487 0.090 0.000 0.973 312 N HN 0.315 nan 8.380 nan 0.000 0.448 313 I N 1.237 121.876 120.570 0.114 0.000 2.394 313 I HA -0.143 4.058 4.170 0.052 0.000 0.251 313 I C 2.190 178.375 176.117 0.114 0.000 1.136 313 I CA 0.873 62.240 61.300 0.111 0.000 1.425 313 I CB -0.943 37.102 38.000 0.075 0.000 1.079 313 I HN 0.182 nan 8.210 nan 0.000 0.425 314 E N 1.138 121.394 120.200 0.094 0.000 2.058 314 E HA -0.196 4.185 4.350 0.052 0.000 0.194 314 E C 2.336 179.006 176.600 0.117 0.000 0.997 314 E CA 1.750 58.218 56.400 0.114 0.000 0.801 314 E CB -0.003 29.742 29.700 0.075 0.000 0.746 314 E HN 0.438 nan 8.360 nan 0.000 0.450 315 A N 0.399 123.258 122.820 0.065 0.000 1.898 315 A HA -0.126 4.225 4.320 0.052 0.000 0.216 315 A C 2.107 179.685 177.584 -0.010 0.000 1.181 315 A CA 1.173 53.224 52.037 0.023 0.000 0.620 315 A CB -0.639 18.369 19.000 0.012 0.000 0.819 315 A HN 0.365 nan 8.150 nan 0.000 0.442 316 L N -0.786 120.446 121.223 0.014 0.000 2.046 316 L HA -0.144 4.228 4.340 0.052 0.000 0.208 316 L C 2.217 179.040 176.870 -0.078 0.000 1.077 316 L CA 1.974 56.789 54.840 -0.041 0.000 0.747 316 L CB -0.772 41.303 42.059 0.027 0.000 0.896 316 L HN 0.698 nan 8.230 nan 0.000 0.432 317 W N 0.323 121.571 121.300 -0.086 0.000 2.355 317 W HA -0.280 4.409 4.660 0.048 0.000 0.309 317 W C 2.103 178.577 176.519 -0.075 0.000 1.206 317 W CA 1.565 58.861 57.345 -0.083 0.000 1.284 317 W CB -0.272 29.159 29.460 -0.049 0.000 1.145 317 W HN 0.298 nan 8.180 nan 0.000 0.502 318 N N 0.830 119.368 118.700 -0.270 0.000 2.258 318 N HA -0.244 4.527 4.740 0.052 0.000 0.187 318 N C 1.552 176.874 175.510 -0.312 0.000 1.012 318 N CA 2.180 55.057 53.050 -0.287 0.000 0.870 318 N CB -0.341 38.093 38.487 -0.089 0.000 0.977 318 N HN 0.070 nan 8.380 nan 0.000 0.434 319 K N 0.139 120.360 120.400 -0.298 0.000 2.021 319 K HA 0.054 4.405 4.320 0.052 0.000 0.205 319 K C 1.636 178.034 176.600 -0.336 0.000 1.047 319 K CA 0.760 56.900 56.287 -0.244 0.000 0.943 319 K CB -0.386 31.965 32.500 -0.248 0.000 0.725 319 K HN -0.099 nan 8.250 nan 0.000 0.439 320 V N 2.827 122.369 119.914 -0.620 0.000 2.287 320 V HA -0.320 3.831 4.120 0.052 0.000 0.248 320 V C 2.291 178.069 176.094 -0.526 0.000 1.053 320 V CA 2.412 64.352 62.300 -0.600 0.000 1.027 320 V CB -0.764 30.676 31.823 -0.638 0.000 0.646 320 V HN 0.550 nan 8.190 nan 0.000 0.447 321 K N 0.001 119.851 120.400 -0.917 0.000 2.280 321 K HA -0.176 4.175 4.320 0.052 0.000 0.202 321 K C 1.612 178.058 176.600 -0.257 0.000 1.047 321 K CA 1.707 57.595 56.287 -0.664 0.000 0.942 321 K CB -0.170 31.861 32.500 -0.781 0.000 0.739 321 K HN 0.412 nan 8.250 nan 0.000 0.457 322 E N 1.006 121.094 120.200 -0.187 0.000 2.415 322 E HA 0.008 4.389 4.350 0.052 0.000 0.197 322 E C -0.274 176.328 176.600 0.002 0.000 1.007 322 E CA 0.154 56.513 56.400 -0.068 0.000 0.890 322 E CB 0.242 29.910 29.700 -0.054 0.000 0.891 322 E HN 0.287 nan 8.360 nan 0.000 0.496 323 E N 2.192 122.424 120.200 0.053 0.000 2.406 323 E HA -0.013 4.368 4.350 0.052 0.000 0.258 323 E C -0.714 175.917 176.600 0.051 0.000 1.043 323 E CA 0.039 56.508 56.400 0.116 0.000 0.929 323 E CB 0.202 30.059 29.700 0.261 0.000 0.969 323 E HN -0.304 nan 8.360 nan 0.000 0.462 324 K N 2.540 122.961 120.400 0.034 0.000 2.368 324 K HA 0.236 4.587 4.320 0.052 0.000 0.282 324 K C -0.553 176.046 176.600 -0.001 0.000 1.035 324 K CA -0.243 56.050 56.287 0.011 0.000 0.973 324 K CB 0.620 33.126 32.500 0.009 0.000 0.957 324 K HN 0.365 nan 8.250 nan 0.000 0.474 325 V N -1.053 118.859 119.914 -0.003 0.000 3.102 325 V HA 0.605 4.756 4.120 0.052 0.000 0.312 325 V C -0.464 175.576 176.094 -0.090 0.000 1.135 325 V CA -1.156 61.159 62.300 0.025 0.000 1.022 325 V CB 2.123 34.003 31.823 0.095 0.000 1.056 325 V HN 0.575 nan 8.190 nan 0.000 0.436 326 K N 0.195 120.442 120.400 -0.255 0.000 2.166 326 K HA 0.797 5.148 4.320 0.052 0.000 0.245 326 K C 0.776 176.871 176.600 -0.841 0.000 0.967 326 K CA -0.135 55.766 56.287 -0.642 0.000 0.863 326 K CB 1.615 33.467 32.500 -1.080 0.000 1.107 326 K HN 1.469 nan 8.250 nan 0.000 0.436 327 G N 0.129 108.529 108.800 -0.667 0.000 2.278 327 G HA2 -0.295 3.696 3.960 0.052 0.000 0.210 327 G HA3 -0.295 3.696 3.960 0.052 0.000 0.210 327 G C 1.022 175.838 174.900 -0.140 0.000 1.000 327 G CA 0.275 45.162 45.100 -0.356 0.000 0.635 327 G HN 0.627 nan 8.290 nan 0.000 0.495 328 A N 0.175 122.919 122.820 -0.125 0.000 1.940 328 A HA 0.131 4.482 4.320 0.052 0.000 0.219 328 A C 1.213 178.772 177.584 -0.041 0.000 1.176 328 A CA 2.021 54.025 52.037 -0.056 0.000 0.631 328 A CB -0.303 18.670 19.000 -0.045 0.000 0.814 328 A HN 0.563 nan 8.150 nan 0.000 0.446 329 D N -0.857 119.509 120.400 -0.057 0.000 2.304 329 D HA 0.207 4.878 4.640 0.052 0.000 0.250 329 D C -1.723 174.560 176.300 -0.028 0.000 1.107 329 D CA -1.672 52.305 54.000 -0.037 0.000 0.885 329 D CB 1.472 42.247 40.800 -0.043 0.000 1.192 329 D HN 0.096 nan 8.370 nan 0.000 0.436 330 P HA 0.023 nan 4.420 nan 0.000 0.235 330 P C 0.714 178.011 177.300 -0.004 0.000 1.177 330 P CA 0.425 63.521 63.100 -0.005 0.000 0.785 330 P CB 0.939 32.638 31.700 -0.001 0.000 0.885 331 E N 0.528 120.724 120.200 -0.007 0.000 2.057 331 E HA -0.030 4.352 4.350 0.052 0.000 0.190 331 E C 0.403 177.000 176.600 -0.005 0.000 0.969 331 E CA 0.853 57.250 56.400 -0.005 0.000 0.812 331 E CB -0.373 29.323 29.700 -0.006 0.000 0.777 331 E HN 0.006 nan 8.360 nan 0.000 0.455 332 D N -0.465 119.927 120.400 -0.013 0.000 2.477 332 D HA 0.187 4.858 4.640 0.052 0.000 0.239 332 D C -2.158 174.123 176.300 -0.031 0.000 1.102 332 D CA -2.363 51.627 54.000 -0.015 0.000 0.901 332 D CB 1.190 41.979 40.800 -0.019 0.000 1.026 332 D HN -0.144 nan 8.370 nan 0.000 0.515 333 P HA -0.081 nan 4.420 nan 0.000 0.224 333 P C 0.476 177.689 177.300 -0.145 0.000 1.142 333 P CA 0.860 63.943 63.100 -0.028 0.000 0.778 333 P CB 0.353 32.133 31.700 0.133 0.000 0.764 334 S N -2.012 113.638 115.700 -0.083 0.000 2.557 334 S HA 0.080 4.581 4.470 0.052 0.000 0.223 334 S C 0.750 175.282 174.600 -0.112 0.000 0.969 334 S CA -0.229 57.909 58.200 -0.102 0.000 0.927 334 S CB -0.078 63.111 63.200 -0.019 0.000 0.806 334 S HN 0.132 nan 8.310 nan 0.000 0.489 335 K N 2.446 122.780 120.400 -0.110 0.000 2.298 335 K HA 0.159 4.510 4.320 0.052 0.000 0.280 335 K C -0.306 176.224 176.600 -0.116 0.000 1.032 335 K CA 0.233 56.468 56.287 -0.087 0.000 0.958 335 K CB 0.502 32.963 32.500 -0.064 0.000 0.978 335 K HN 0.308 nan 8.250 nan 0.000 0.472 336 E N 1.240 121.390 120.200 -0.084 0.000 2.231 336 E HA 0.233 4.614 4.350 0.052 0.000 0.277 336 E C -1.020 175.549 176.600 -0.052 0.000 0.999 336 E CA -0.537 55.815 56.400 -0.080 0.000 0.827 336 E CB 1.798 31.466 29.700 -0.053 0.000 1.101 336 E HN 0.415 nan 8.360 nan 0.000 0.393 337 S N 1.861 117.533 115.700 -0.046 0.000 2.548 337 S HA 0.323 4.824 4.470 0.052 0.000 0.286 337 S C -0.594 174.002 174.600 -0.007 0.000 1.098 337 S CA -0.975 57.212 58.200 -0.022 0.000 0.930 337 S CB 1.637 64.824 63.200 -0.021 0.000 1.070 337 S HN 0.299 nan 8.310 nan 0.000 0.480 338 K N 1.178 121.580 120.400 0.003 0.000 2.295 338 K HA 0.318 4.669 4.320 0.052 0.000 0.270 338 K C 0.937 177.549 176.600 0.019 0.000 1.011 338 K CA -0.219 56.073 56.287 0.009 0.000 0.953 338 K CB 0.447 32.951 32.500 0.006 0.000 0.956 338 K HN 0.517 nan 8.250 nan 0.000 0.477 339 I N 1.297 121.880 120.570 0.021 0.000 2.286 339 I HA -0.340 3.862 4.170 0.052 0.000 0.248 339 I C 2.376 178.530 176.117 0.062 0.000 1.115 339 I CA 1.470 62.794 61.300 0.041 0.000 1.392 339 I CB -0.324 37.693 38.000 0.027 0.000 1.065 339 I HN 0.741 nan 8.210 nan 0.000 0.418 340 S N -0.101 115.623 115.700 0.040 0.000 2.400 340 S HA -0.229 4.272 4.470 0.052 0.000 0.232 340 S C 1.405 176.058 174.600 0.088 0.000 1.025 340 S CA 1.491 59.750 58.200 0.097 0.000 0.993 340 S CB -0.361 62.881 63.200 0.069 0.000 0.808 340 S HN 0.431 nan 8.310 nan 0.000 0.478 341 D N 0.571 121.004 120.400 0.056 0.000 2.358 341 D HA 0.262 4.933 4.640 0.052 0.000 0.224 341 D C -0.781 175.544 176.300 0.042 0.000 1.123 341 D CA 0.007 54.034 54.000 0.045 0.000 0.833 341 D CB 0.345 41.162 40.800 0.029 0.000 0.946 341 D HN 0.290 nan 8.370 nan 0.000 0.505 342 L N 1.135 122.390 121.223 0.054 0.000 2.301 342 L HA 0.259 4.630 4.340 0.052 0.000 0.278 342 L C -0.118 176.786 176.870 0.058 0.000 1.022 342 L CA -0.166 54.703 54.840 0.048 0.000 0.854 342 L CB 0.766 42.854 42.059 0.048 0.000 1.226 342 L HN -0.248 nan 8.230 nan 0.000 0.429 343 N N 1.588 120.316 118.700 0.046 0.000 2.467 343 N HA 0.267 5.038 4.740 0.052 0.000 0.278 343 N C -0.914 174.619 175.510 0.038 0.000 1.306 343 N CA -0.110 52.968 53.050 0.046 0.000 0.905 343 N CB 0.675 39.187 38.487 0.041 0.000 1.236 343 N HN 0.642 nan 8.380 nan 0.000 0.509 344 T N -4.178 110.399 114.554 0.037 0.000 2.923 344 T HA 0.280 4.661 4.350 0.052 0.000 0.311 344 T C 0.609 175.331 174.700 0.038 0.000 1.183 344 T CA -0.743 61.377 62.100 0.034 0.000 1.020 344 T CB 1.901 70.785 68.868 0.027 0.000 1.165 344 T HN -0.082 nan 8.240 nan 0.000 0.482 345 E N 0.558 120.781 120.200 0.040 0.000 2.204 345 E HA -0.160 4.222 4.350 0.052 0.000 0.195 345 E C 1.449 178.072 176.600 0.038 0.000 0.990 345 E CA 1.361 57.786 56.400 0.043 0.000 0.821 345 E CB 0.062 29.791 29.700 0.048 0.000 0.750 345 E HN 0.754 nan 8.360 nan 0.000 0.477 346 E N 0.700 120.919 120.200 0.032 0.000 2.047 346 E HA -0.178 4.203 4.350 0.052 0.000 0.191 346 E C 2.032 178.647 176.600 0.025 0.000 0.987 346 E CA 0.970 57.386 56.400 0.027 0.000 0.799 346 E CB 0.010 29.723 29.700 0.021 0.000 0.752 346 E HN 0.212 nan 8.360 nan 0.000 0.449 347 Q N 0.233 120.047 119.800 0.023 0.000 2.014 347 Q HA -0.191 4.181 4.340 0.052 0.000 0.207 347 Q C 2.304 178.321 176.000 0.029 0.000 0.993 347 Q CA 1.471 57.286 55.803 0.019 0.000 0.850 347 Q CB -0.283 28.467 28.738 0.019 0.000 0.916 347 Q HN 0.287 nan 8.270 nan 0.000 0.417 348 L N 0.314 121.562 121.223 0.041 0.000 2.131 348 L HA -0.230 4.141 4.340 0.052 0.000 0.210 348 L C 2.585 179.491 176.870 0.060 0.000 1.092 348 L CA 1.028 55.902 54.840 0.057 0.000 0.759 348 L CB -0.368 41.728 42.059 0.062 0.000 0.903 348 L HN 0.284 nan 8.230 nan 0.000 0.435 349 Q N 0.503 120.333 119.800 0.051 0.000 2.167 349 Q HA -0.165 4.206 4.340 0.052 0.000 0.202 349 Q C 2.195 178.226 176.000 0.052 0.000 0.970 349 Q CA 1.481 57.315 55.803 0.051 0.000 0.855 349 Q CB -0.074 28.689 28.738 0.042 0.000 0.911 349 Q HN 0.264 nan 8.270 nan 0.000 0.438 350 R N -0.806 119.719 120.500 0.042 0.000 2.066 350 R HA -0.061 4.310 4.340 0.052 0.000 0.232 350 R C 2.208 178.543 176.300 0.057 0.000 1.131 350 R CA 1.468 57.592 56.100 0.040 0.000 0.955 350 R CB -0.368 29.944 30.300 0.019 0.000 0.851 350 R HN 0.203 nan 8.270 nan 0.000 0.432 351 V N 1.654 121.596 119.914 0.046 0.000 2.324 351 V HA -0.280 3.871 4.120 0.052 0.000 0.250 351 V C 2.290 178.493 176.094 0.181 0.000 1.060 351 V CA 1.767 64.107 62.300 0.067 0.000 1.042 351 V CB -0.443 31.436 31.823 0.094 0.000 0.650 351 V HN 0.315 nan 8.190 nan 0.000 0.450 352 L N -0.481 120.840 121.223 0.163 0.000 2.141 352 L HA -0.125 4.246 4.340 0.052 0.000 0.209 352 L C 2.304 179.251 176.870 0.128 0.000 1.094 352 L CA 1.315 56.260 54.840 0.174 0.000 0.763 352 L CB -0.625 41.505 42.059 0.117 0.000 0.908 352 L HN 0.337 nan 8.230 nan 0.000 0.437 353 D N -0.991 119.460 120.400 0.085 0.000 2.149 353 D HA -0.201 4.470 4.640 0.052 0.000 0.201 353 D C 1.844 178.140 176.300 -0.006 0.000 0.972 353 D CA 1.025 55.049 54.000 0.040 0.000 0.835 353 D CB -0.034 40.784 40.800 0.030 0.000 0.966 353 D HN 0.283 nan 8.370 nan 0.000 0.476 354 Y N 1.125 121.353 120.300 -0.121 0.000 2.030 354 Y HA -0.359 4.174 4.550 -0.030 0.000 0.274 354 Y C 2.176 177.899 175.900 -0.295 0.000 1.153 354 Y CA 1.778 59.725 58.100 -0.254 0.000 1.115 354 Y CB -0.722 37.498 38.460 -0.400 0.000 0.969 354 Y HN -0.084 nan 8.280 nan 0.000 0.488 355 Y N -0.004 120.305 120.300 0.016 0.000 2.207 355 Y HA -0.183 4.406 4.550 0.066 0.000 0.287 355 Y C 2.666 178.503 175.900 -0.106 0.000 1.156 355 Y CA 1.122 59.181 58.100 -0.068 0.000 1.182 355 Y CB -1.271 37.200 38.460 0.018 0.000 0.979 355 Y HN 0.293 nan 8.280 nan 0.000 0.521 356 A N -1.110 121.737 122.820 0.045 0.000 2.076 356 A HA -0.106 4.245 4.320 0.052 0.000 0.220 356 A C 2.377 179.929 177.584 -0.053 0.000 1.160 356 A CA 1.895 53.938 52.037 0.009 0.000 0.653 356 A CB -0.843 18.166 19.000 0.015 0.000 0.801 356 A HN 0.320 nan 8.150 nan 0.000 0.455 357 V N -1.502 118.330 119.914 -0.137 0.000 3.379 357 V HA 0.344 4.495 4.120 0.052 0.000 0.249 357 V C 1.582 177.552 176.094 -0.206 0.000 1.184 357 V CA 0.700 62.908 62.300 -0.155 0.000 1.106 357 V CB -0.127 31.598 31.823 -0.163 0.000 0.826 357 V HN 0.643 nan 8.190 nan 0.000 0.465 358 A N 0.000 122.621 122.820 -0.332 0.000 2.254 358 A HA 0.000 4.351 4.320 0.052 0.000 0.244 358 A CA 0.000 51.837 52.037 -0.333 0.000 0.836 358 A CB 0.000 18.657 19.000 -0.572 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486