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 1rsz_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.722 175.510 -1.314 0.000 1.280 3 N CA 0.000 52.204 53.050 -1.410 0.000 0.885 3 N CB 0.000 38.158 38.487 -0.548 0.000 1.341 4 G N 1.214 108.689 108.800 -2.208 0.000 2.985 4 G HA2 0.071 4.018 3.960 -0.021 0.000 0.209 4 G HA3 0.071 4.018 3.960 -0.021 0.000 0.209 4 G C -0.492 173.913 174.900 -0.824 0.000 1.165 4 G CA 0.658 45.013 45.100 -1.241 0.000 0.776 4 G HN 0.440 nan 8.290 nan 0.000 0.541 5 Y N 1.294 121.274 120.300 -0.532 0.000 2.342 5 Y HA 0.471 5.017 4.550 -0.007 0.000 0.334 5 Y C 0.955 176.737 175.900 -0.197 0.000 1.067 5 Y CA -1.316 56.565 58.100 -0.364 0.000 1.128 5 Y CB 1.422 39.590 38.460 -0.487 0.000 1.200 5 Y HN 0.006 nan 8.280 nan 0.000 0.464 6 T N -1.363 113.218 114.554 0.045 0.000 2.912 6 T HA 0.142 4.479 4.350 -0.021 0.000 0.280 6 T C 0.793 175.672 174.700 0.298 0.000 0.989 6 T CA -0.503 61.686 62.100 0.149 0.000 0.995 6 T CB 0.720 69.646 68.868 0.096 0.000 1.077 6 T HN 0.635 nan 8.240 nan 0.000 0.531 7 Y N 1.099 121.580 120.300 0.300 0.000 2.151 7 Y HA -0.154 4.382 4.550 -0.023 0.000 0.284 7 Y C 2.498 178.580 175.900 0.303 0.000 1.166 7 Y CA 2.126 60.471 58.100 0.410 0.000 1.163 7 Y CB -0.379 38.173 38.460 0.153 0.000 0.974 7 Y HN 0.746 nan 8.280 nan 0.000 0.511 8 E N 0.088 120.409 120.200 0.202 0.000 2.130 8 E HA -0.242 4.096 4.350 -0.021 0.000 0.196 8 E C 1.791 178.407 176.600 0.026 0.000 0.998 8 E CA 1.568 58.017 56.400 0.082 0.000 0.806 8 E CB -0.359 29.401 29.700 0.100 0.000 0.738 8 E HN 0.648 nan 8.360 nan 0.000 0.459 9 D N 0.005 120.415 120.400 0.017 0.000 2.117 9 D HA -0.155 4.472 4.640 -0.021 0.000 0.197 9 D C 1.979 178.276 176.300 -0.004 0.000 0.987 9 D CA 1.027 55.015 54.000 -0.021 0.000 0.829 9 D CB -0.381 40.392 40.800 -0.045 0.000 0.961 9 D HN 0.284 nan 8.370 nan 0.000 0.460 10 Y N 1.165 121.499 120.300 0.057 0.000 2.145 10 Y HA -0.155 4.384 4.550 -0.019 0.000 0.286 10 Y C 2.537 178.366 175.900 -0.117 0.000 1.145 10 Y CA 1.014 59.085 58.100 -0.048 0.000 1.148 10 Y CB -0.463 37.981 38.460 -0.026 0.000 0.981 10 Y HN -0.155 nan 8.280 nan 0.000 0.507 11 K N 0.514 120.879 120.400 -0.058 0.000 2.009 11 K HA -0.178 4.129 4.320 -0.021 0.000 0.210 11 K C 1.766 178.378 176.600 0.021 0.000 1.049 11 K CA 1.786 58.016 56.287 -0.094 0.000 0.929 11 K CB -0.285 32.119 32.500 -0.159 0.000 0.714 11 K HN 0.165 nan 8.250 nan 0.000 0.440 12 N N -0.368 118.357 118.700 0.042 0.000 2.149 12 N HA -0.133 4.594 4.740 -0.021 0.000 0.188 12 N C 1.606 177.189 175.510 0.123 0.000 1.019 12 N CA 1.757 54.856 53.050 0.081 0.000 0.857 12 N CB -0.555 37.968 38.487 0.060 0.000 0.997 12 N HN 0.265 nan 8.380 nan 0.000 0.426 13 T N 0.724 115.349 114.554 0.119 0.000 2.857 13 T HA 0.049 4.387 4.350 -0.021 0.000 0.266 13 T C 1.953 176.764 174.700 0.186 0.000 1.048 13 T CA 1.094 63.286 62.100 0.154 0.000 1.139 13 T CB -0.171 68.840 68.868 0.237 0.000 0.874 13 T HN 0.327 nan 8.240 nan 0.000 0.455 14 A N 1.753 124.651 122.820 0.130 0.000 1.841 14 A HA -0.097 4.210 4.320 -0.021 0.000 0.214 14 A C 2.168 179.831 177.584 0.132 0.000 1.195 14 A CA 1.488 53.598 52.037 0.121 0.000 0.611 14 A CB -0.627 18.412 19.000 0.065 0.000 0.835 14 A HN 0.506 nan 8.150 nan 0.000 0.443 15 E N -1.669 118.602 120.200 0.118 0.000 2.130 15 E HA -0.268 4.070 4.350 -0.021 0.000 0.196 15 E C 1.733 178.426 176.600 0.155 0.000 0.998 15 E CA 1.404 57.870 56.400 0.111 0.000 0.806 15 E CB -0.235 29.525 29.700 0.100 0.000 0.738 15 E HN 0.833 nan 8.360 nan 0.000 0.459 16 W N 1.187 122.486 121.300 -0.001 0.000 2.378 16 W HA -0.157 4.493 4.660 -0.017 0.000 0.313 16 W C 1.809 178.283 176.519 -0.076 0.000 1.197 16 W CA 1.257 58.577 57.345 -0.042 0.000 1.304 16 W CB -0.300 29.072 29.460 -0.147 0.000 1.148 16 W HN -0.044 nan 8.180 nan 0.000 0.494 17 L N 0.184 121.523 121.223 0.194 0.000 1.989 17 L HA -0.290 4.037 4.340 -0.021 0.000 0.211 17 L C 2.596 179.376 176.870 -0.151 0.000 1.071 17 L CA 1.569 56.354 54.840 -0.092 0.000 0.749 17 L CB -1.215 40.892 42.059 0.079 0.000 0.890 17 L HN 0.052 nan 8.230 nan 0.000 0.431 18 L N -0.287 120.921 121.223 -0.024 0.000 2.089 18 L HA -0.247 4.080 4.340 -0.021 0.000 0.213 18 L C 2.444 179.274 176.870 -0.067 0.000 1.079 18 L CA 1.745 56.568 54.840 -0.029 0.000 0.758 18 L CB -0.595 41.475 42.059 0.018 0.000 0.891 18 L HN 0.440 nan 8.230 nan 0.000 0.433 19 S N -3.119 112.542 115.700 -0.065 0.000 2.605 19 S HA 0.000 4.458 4.470 -0.021 0.000 0.217 19 S C 0.937 175.380 174.600 -0.262 0.000 0.958 19 S CA -0.147 57.983 58.200 -0.117 0.000 0.919 19 S CB -0.199 62.952 63.200 -0.082 0.000 0.780 19 S HN 0.455 nan 8.310 nan 0.000 0.507 20 H N 0.345 119.188 119.070 -0.379 0.000 2.923 20 H HA 0.464 5.008 4.556 -0.020 0.000 0.268 20 H C -0.103 175.172 175.328 -0.089 0.000 1.148 20 H CA 0.114 55.956 56.048 -0.344 0.000 1.146 20 H CB 1.196 30.516 29.762 -0.737 0.000 1.607 20 H HN 0.386 nan 8.280 nan 0.000 0.566 21 T N -0.575 113.937 114.554 -0.070 0.000 3.012 21 T HA 0.168 4.505 4.350 -0.021 0.000 0.330 21 T C 0.166 174.792 174.700 -0.122 0.000 1.321 21 T CA -0.678 61.374 62.100 -0.080 0.000 1.067 21 T CB 1.044 69.803 68.868 -0.181 0.000 1.235 21 T HN -0.083 nan 8.240 nan 0.000 0.479 22 K N 1.430 121.736 120.400 -0.157 0.000 2.365 22 K HA 0.076 4.383 4.320 -0.021 0.000 0.197 22 K C 0.605 177.122 176.600 -0.138 0.000 1.042 22 K CA 0.305 56.498 56.287 -0.156 0.000 0.987 22 K CB -0.083 32.304 32.500 -0.189 0.000 0.779 22 K HN 0.613 nan 8.250 nan 0.000 0.484 23 H N 1.815 120.846 119.070 -0.065 0.000 3.034 23 H HA 0.049 4.592 4.556 -0.021 0.000 0.324 23 H C 0.273 175.603 175.328 0.003 0.000 1.015 23 H CA 0.641 56.665 56.048 -0.041 0.000 1.429 23 H CB 0.534 30.279 29.762 -0.028 0.000 1.429 23 H HN -0.224 nan 8.280 nan 0.000 0.585 24 R N 4.278 124.872 120.500 0.157 0.000 2.415 24 R HA 0.228 4.555 4.340 -0.021 0.000 0.292 24 R C -2.480 173.886 176.300 0.111 0.000 1.295 24 R CA -1.787 54.391 56.100 0.129 0.000 1.137 24 R CB 1.253 31.605 30.300 0.085 0.000 1.135 24 R HN 0.540 nan 8.270 nan 0.000 0.560 25 P HA 0.079 nan 4.420 nan 0.000 0.272 25 P C -0.091 177.216 177.300 0.011 0.000 1.223 25 P CA -0.102 63.013 63.100 0.025 0.000 0.784 25 P CB 1.591 33.275 31.700 -0.027 0.000 0.923 26 Q N 1.161 120.951 119.800 -0.016 0.000 2.477 26 Q HA 0.138 4.465 4.340 -0.021 0.000 0.252 26 Q C -0.384 175.603 176.000 -0.022 0.000 0.869 26 Q CA 0.457 56.263 55.803 0.004 0.000 0.969 26 Q CB 0.766 29.520 28.738 0.027 0.000 1.144 26 Q HN 0.297 nan 8.270 nan 0.000 0.577 27 V N 1.966 121.845 119.914 -0.060 0.000 2.409 27 V HA 0.636 4.743 4.120 -0.021 0.000 0.291 27 V C -0.456 175.524 176.094 -0.189 0.000 1.020 27 V CA -0.659 61.595 62.300 -0.077 0.000 0.848 27 V CB 1.195 33.000 31.823 -0.030 0.000 0.990 27 V HN 0.294 nan 8.190 nan 0.000 0.430 28 A N 6.484 129.155 122.820 -0.249 0.000 2.290 28 A HA 0.880 5.187 4.320 -0.021 0.000 0.310 28 A C -0.570 176.839 177.584 -0.292 0.000 1.202 28 A CA -0.429 51.313 52.037 -0.493 0.000 0.837 28 A CB 0.419 18.929 19.000 -0.817 0.000 1.139 28 A HN 0.790 nan 8.150 nan 0.000 0.509 29 I N 2.884 123.282 120.570 -0.286 0.000 2.436 29 I HA 0.336 4.493 4.170 -0.021 0.000 0.289 29 I C -0.781 175.261 176.117 -0.125 0.000 1.010 29 I CA -0.260 60.954 61.300 -0.144 0.000 1.098 29 I CB 1.869 39.820 38.000 -0.082 0.000 1.266 29 I HN 0.497 nan 8.210 nan 0.000 0.434 30 I N 5.520 126.034 120.570 -0.093 0.000 2.330 30 I HA 0.254 4.412 4.170 -0.021 0.000 0.286 30 I C -0.304 175.753 176.117 -0.100 0.000 1.025 30 I CA -0.409 60.849 61.300 -0.070 0.000 1.197 30 I CB 0.949 38.911 38.000 -0.063 0.000 1.358 30 I HN 0.566 nan 8.210 nan 0.000 0.467 31 C N 5.641 124.901 119.300 -0.066 0.000 2.576 31 C HA 0.440 4.887 4.460 -0.021 0.000 0.401 31 C C 1.436 176.394 174.990 -0.053 0.000 1.314 31 C CA -0.569 58.414 59.018 -0.059 0.000 1.855 31 C CB -0.297 27.431 27.740 -0.018 0.000 2.537 31 C HN 0.927 nan 8.230 nan 0.000 0.578 32 G N 1.910 110.667 108.800 -0.071 0.000 2.489 32 G HA2 0.348 4.296 3.960 -0.021 0.000 0.271 32 G HA3 0.348 4.296 3.960 -0.021 0.000 0.271 32 G C 0.063 174.991 174.900 0.047 0.000 1.427 32 G CA -0.237 44.850 45.100 -0.021 0.000 1.057 32 G HN 0.806 nan 8.290 nan 0.000 0.532 33 S N -0.865 114.894 115.700 0.098 0.000 2.488 33 S HA 0.416 4.873 4.470 -0.021 0.000 0.278 33 S C 1.334 175.987 174.600 0.088 0.000 1.259 33 S CA 0.842 59.117 58.200 0.127 0.000 1.061 33 S CB -0.181 63.127 63.200 0.179 0.000 0.910 33 S HN 2.201 nan 8.310 nan 0.000 0.491 34 G N 3.860 112.705 108.800 0.076 0.000 2.179 34 G HA2 -0.185 3.762 3.960 -0.021 0.000 0.257 34 G HA3 -0.185 3.762 3.960 -0.021 0.000 0.257 34 G C 0.292 175.225 174.900 0.055 0.000 1.010 34 G CA 0.580 45.713 45.100 0.055 0.000 0.736 34 G HN 0.858 nan 8.290 nan 0.000 0.513 35 L N -0.757 120.497 121.223 0.052 0.000 3.135 35 L HA 0.355 4.682 4.340 -0.021 0.000 0.279 35 L C 2.260 179.157 176.870 0.045 0.000 1.200 35 L CA 0.335 55.208 54.840 0.055 0.000 1.016 35 L CB 0.225 42.307 42.059 0.038 0.000 1.391 35 L HN 0.183 nan 8.230 nan 0.000 0.588 36 G N 0.514 109.337 108.800 0.038 0.000 2.625 36 G HA2 -0.100 3.848 3.960 -0.021 0.000 0.214 36 G HA3 -0.100 3.848 3.960 -0.021 0.000 0.214 36 G C 1.465 176.382 174.900 0.029 0.000 1.132 36 G CA 0.702 45.818 45.100 0.027 0.000 0.782 36 G HN 0.448 nan 8.290 nan 0.000 0.538 37 G N 1.091 109.915 108.800 0.039 0.000 2.470 37 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.220 37 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.220 37 G C 1.674 176.600 174.900 0.043 0.000 1.121 37 G CA 0.475 45.599 45.100 0.040 0.000 0.766 37 G HN 0.455 nan 8.290 nan 0.000 0.553 38 L N 0.332 121.586 121.223 0.052 0.000 2.197 38 L HA -0.157 4.170 4.340 -0.021 0.000 0.215 38 L C 3.032 179.923 176.870 0.034 0.000 1.095 38 L CA 1.541 56.415 54.840 0.057 0.000 0.764 38 L CB -0.545 41.553 42.059 0.065 0.000 0.897 38 L HN 0.289 nan 8.230 nan 0.000 0.436 39 T N -1.166 113.400 114.554 0.019 0.000 2.929 39 T HA -0.177 4.160 4.350 -0.021 0.000 0.271 39 T C 1.469 176.177 174.700 0.013 0.000 1.085 39 T CA 1.337 63.440 62.100 0.005 0.000 1.125 39 T CB -0.210 68.655 68.868 -0.004 0.000 0.874 39 T HN 0.365 nan 8.240 nan 0.000 0.494 40 D N 1.023 121.436 120.400 0.022 0.000 2.178 40 D HA -0.045 4.582 4.640 -0.021 0.000 0.201 40 D C 2.006 178.324 176.300 0.031 0.000 0.980 40 D CA 0.988 55.002 54.000 0.025 0.000 0.842 40 D CB -0.047 40.770 40.800 0.027 0.000 0.948 40 D HN 0.502 nan 8.370 nan 0.000 0.472 41 K N 0.214 120.636 120.400 0.037 0.000 2.486 41 K HA 0.085 4.393 4.320 -0.021 0.000 0.194 41 K C 0.795 177.425 176.600 0.050 0.000 1.033 41 K CA -0.060 56.253 56.287 0.043 0.000 1.004 41 K CB 0.353 32.882 32.500 0.049 0.000 0.798 41 K HN 0.120 nan 8.250 nan 0.000 0.495 42 L N 2.406 123.653 121.223 0.041 0.000 2.453 42 L HA 0.017 4.344 4.340 -0.021 0.000 0.272 42 L C 0.703 177.619 176.870 0.076 0.000 1.182 42 L CA -0.069 54.800 54.840 0.048 0.000 0.858 42 L CB 0.482 42.542 42.059 0.002 0.000 1.120 42 L HN 0.143 nan 8.230 nan 0.000 0.474 43 T N -0.131 114.505 114.554 0.137 0.000 2.859 43 T HA 0.344 4.681 4.350 -0.021 0.000 0.281 43 T C -0.047 174.795 174.700 0.237 0.000 1.005 43 T CA -0.678 61.517 62.100 0.158 0.000 1.025 43 T CB 1.645 70.602 68.868 0.149 0.000 0.977 43 T HN 0.684 nan 8.240 nan 0.000 0.458 44 Q N -0.481 119.433 119.800 0.190 0.000 2.493 44 Q HA -0.162 4.165 4.340 -0.021 0.000 0.278 44 Q C 0.177 176.302 176.000 0.207 0.000 1.216 44 Q CA 0.438 56.387 55.803 0.244 0.000 0.875 44 Q CB -2.229 26.757 28.738 0.413 0.000 1.262 44 Q HN 1.159 nan 8.270 nan 0.000 0.468 45 A N 1.313 124.192 122.820 0.097 0.000 2.484 45 A HA 0.222 4.530 4.320 -0.021 0.000 0.268 45 A C 0.233 177.831 177.584 0.024 0.000 1.114 45 A CA 0.372 52.422 52.037 0.022 0.000 0.780 45 A CB 0.389 19.398 19.000 0.016 0.000 1.061 45 A HN 0.354 nan 8.150 nan 0.000 0.505 46 Q N 2.863 122.665 119.800 0.004 0.000 2.333 46 Q HA 0.586 4.913 4.340 -0.021 0.000 0.265 46 Q C -1.065 174.911 176.000 -0.040 0.000 0.989 46 Q CA -0.423 55.366 55.803 -0.025 0.000 0.842 46 Q CB 0.886 29.640 28.738 0.027 0.000 1.262 46 Q HN 0.752 nan 8.270 nan 0.000 0.451 47 I N 3.034 123.522 120.570 -0.137 0.000 2.488 47 I HA 0.415 4.572 4.170 -0.021 0.000 0.299 47 I C -0.801 175.175 176.117 -0.236 0.000 0.984 47 I CA -0.668 60.583 61.300 -0.081 0.000 1.250 47 I CB 0.934 38.904 38.000 -0.050 0.000 1.389 47 I HN 0.543 nan 8.210 nan 0.000 0.488 48 F N 2.390 122.418 119.950 0.130 0.000 2.585 48 F HA 0.290 4.805 4.527 -0.020 0.000 0.319 48 F C -0.186 175.648 175.800 0.057 0.000 1.165 48 F CA -0.939 57.148 58.000 0.146 0.000 0.949 48 F CB 1.347 40.496 39.000 0.249 0.000 1.218 48 F HN 0.351 nan 8.300 nan 0.000 0.453 49 D N 2.771 123.305 120.400 0.222 0.000 2.382 49 D HA 0.009 4.636 4.640 -0.021 0.000 0.245 49 D C 0.898 177.282 176.300 0.140 0.000 1.120 49 D CA 0.144 54.193 54.000 0.082 0.000 0.890 49 D CB 0.993 41.844 40.800 0.086 0.000 1.201 49 D HN 0.422 nan 8.370 nan 0.000 0.433 50 Y N 1.310 121.650 120.300 0.066 0.000 2.151 50 Y HA -0.266 4.272 4.550 -0.020 0.000 0.284 50 Y C 2.709 178.634 175.900 0.042 0.000 1.166 50 Y CA 1.116 59.228 58.100 0.020 0.000 1.163 50 Y CB -1.229 37.427 38.460 0.327 0.000 0.974 50 Y HN 0.408 nan 8.280 nan 0.000 0.511 51 S N 0.477 116.324 115.700 0.245 0.000 2.420 51 S HA -0.261 4.197 4.470 -0.021 0.000 0.237 51 S C 1.510 176.148 174.600 0.063 0.000 1.023 51 S CA 1.597 59.886 58.200 0.148 0.000 0.991 51 S CB -0.671 62.605 63.200 0.127 0.000 0.792 51 S HN 0.782 nan 8.310 nan 0.000 0.488 52 E N 0.476 120.709 120.200 0.054 0.000 2.474 52 E HA 0.241 4.578 4.350 -0.021 0.000 0.194 52 E C 0.211 176.636 176.600 -0.292 0.000 1.041 52 E CA -0.232 56.165 56.400 -0.006 0.000 0.874 52 E CB -0.216 29.585 29.700 0.168 0.000 0.914 52 E HN 0.588 nan 8.360 nan 0.000 0.498 53 I N 2.954 123.329 120.570 -0.326 0.000 2.371 53 I HA 0.236 4.393 4.170 -0.021 0.000 0.290 53 I C -2.213 173.641 176.117 -0.439 0.000 1.028 53 I CA -2.695 58.217 61.300 -0.648 0.000 1.345 53 I CB 0.780 38.413 38.000 -0.611 0.000 1.407 53 I HN -0.212 nan 8.210 nan 0.000 0.501 54 P HA 0.014 nan 4.420 nan 0.000 0.264 54 P C -0.122 177.140 177.300 -0.063 0.000 1.183 54 P CA 0.467 63.356 63.100 -0.351 0.000 0.763 54 P CB 0.177 31.608 31.700 -0.450 0.000 0.807 55 N N -1.454 117.202 118.700 -0.073 0.000 2.857 55 N HA -0.246 4.481 4.740 -0.021 0.000 0.242 55 N C -0.333 175.005 175.510 -0.287 0.000 0.983 55 N CA 0.088 53.051 53.050 -0.146 0.000 0.934 55 N CB -1.589 36.772 38.487 -0.211 0.000 1.115 55 N HN 0.305 nan 8.380 nan 0.000 0.593 56 F N 1.584 121.416 119.950 -0.197 0.000 2.429 56 F HA 0.261 4.776 4.527 -0.020 0.000 0.348 56 F C -1.622 174.034 175.800 -0.240 0.000 1.109 56 F CA -1.904 56.011 58.000 -0.141 0.000 1.232 56 F CB 0.473 39.482 39.000 0.014 0.000 1.157 56 F HN -0.206 nan 8.300 nan 0.000 0.564 57 P HA 0.032 nan 4.420 nan 0.000 0.266 57 P C -0.697 176.456 177.300 -0.246 0.000 1.215 57 P CA -0.011 62.741 63.100 -0.581 0.000 0.763 57 P CB 0.336 31.159 31.700 -1.462 0.000 0.806 58 R N 3.375 123.861 120.500 -0.024 0.000 2.316 58 R HA 0.196 4.523 4.340 -0.021 0.000 0.314 58 R C 0.498 176.925 176.300 0.211 0.000 1.069 58 R CA -0.107 56.071 56.100 0.130 0.000 0.959 58 R CB 0.247 30.596 30.300 0.081 0.000 0.987 58 R HN 0.428 nan 8.270 nan 0.000 0.446 59 S N 2.109 118.020 115.700 0.352 0.000 2.549 59 S HA -0.082 4.376 4.470 -0.021 0.000 0.278 59 S C 1.158 175.867 174.600 0.182 0.000 1.344 59 S CA 0.417 58.848 58.200 0.385 0.000 1.025 59 S CB 0.634 64.049 63.200 0.359 0.000 0.851 59 S HN 0.765 nan 8.310 nan 0.000 0.530 60 T N 0.523 115.167 114.554 0.151 0.000 3.412 60 T HA 0.258 4.596 4.350 -0.021 0.000 0.193 60 T C 0.991 175.580 174.700 -0.186 0.000 0.810 60 T CA 0.837 62.929 62.100 -0.013 0.000 1.910 60 T CB -0.676 68.191 68.868 -0.003 0.000 1.974 60 T HN 1.339 nan 8.240 nan 0.000 0.443 61 V N -1.620 118.234 119.914 -0.100 0.000 3.374 61 V HA 0.438 4.545 4.120 -0.021 0.000 0.486 61 V C -2.274 173.920 176.094 0.165 0.000 1.595 61 V CA -1.041 61.187 62.300 -0.119 0.000 1.863 61 V CB -0.176 31.636 31.823 -0.018 0.000 1.242 61 V HN 0.284 nan 8.190 nan 0.000 0.631 62 P HA 0.212 nan 4.420 nan 0.000 0.215 62 P C 1.369 178.801 177.300 0.220 0.000 1.157 62 P CA 2.276 65.486 63.100 0.183 0.000 0.859 62 P CB 0.129 31.946 31.700 0.194 0.000 0.786 63 G N -4.176 104.790 108.800 0.276 0.000 3.934 63 G HA2 0.017 3.964 3.960 -0.021 0.000 0.212 63 G HA3 0.017 3.964 3.960 -0.021 0.000 0.212 63 G C -0.131 174.953 174.900 0.307 0.000 1.126 63 G CA -0.004 45.237 45.100 0.234 0.000 0.877 63 G HN 0.304 nan 8.290 nan 0.000 0.556 64 H N -0.697 118.428 119.070 0.091 0.000 2.921 64 H HA -0.224 4.320 4.556 -0.019 0.000 0.281 64 H C 0.841 176.210 175.328 0.068 0.000 1.165 64 H CA 0.352 56.455 56.048 0.091 0.000 1.151 64 H CB -1.319 28.486 29.762 0.071 0.000 1.311 64 H HN 0.699 nan 8.280 nan 0.000 0.361 65 A N 1.343 124.263 122.820 0.166 0.000 2.267 65 A HA 0.627 4.934 4.320 -0.021 0.000 0.315 65 A C 0.664 178.237 177.584 -0.017 0.000 1.297 65 A CA 0.251 52.322 52.037 0.057 0.000 0.865 65 A CB 1.289 20.313 19.000 0.039 0.000 1.165 65 A HN 0.440 nan 8.150 nan 0.000 0.513 66 G N 2.855 111.559 108.800 -0.160 0.000 2.704 66 G HA2 0.577 4.524 3.960 -0.021 0.000 0.279 66 G HA3 0.577 4.524 3.960 -0.021 0.000 0.279 66 G C -0.637 173.481 174.900 -1.303 0.000 1.510 66 G CA -0.696 44.068 45.100 -0.559 0.000 1.144 66 G HN 1.045 nan 8.290 nan 0.000 0.564 67 R N 1.151 120.931 120.500 -1.201 0.000 2.808 67 R HA 0.792 5.119 4.340 -0.021 0.000 0.272 67 R C -1.971 174.157 176.300 -0.285 0.000 0.995 67 R CA -1.077 54.586 56.100 -0.730 0.000 0.917 67 R CB 1.870 32.021 30.300 -0.248 0.000 1.217 67 R HN 0.283 nan 8.270 nan 0.000 0.471 68 L N 1.990 123.269 121.223 0.093 0.000 2.287 68 L HA 0.439 4.766 4.340 -0.021 0.000 0.287 68 L C -1.194 175.798 176.870 0.204 0.000 1.022 68 L CA -0.595 54.391 54.840 0.244 0.000 0.814 68 L CB 2.032 44.306 42.059 0.358 0.000 1.217 68 L HN 0.555 nan 8.230 nan 0.000 0.420 69 V N 5.494 125.428 119.914 0.033 0.000 2.378 69 V HA 0.437 4.545 4.120 -0.021 0.000 0.288 69 V C -0.202 175.837 176.094 -0.093 0.000 1.016 69 V CA -0.630 61.692 62.300 0.038 0.000 0.840 69 V CB 0.892 32.705 31.823 -0.016 0.000 0.994 69 V HN 0.423 nan 8.190 nan 0.000 0.431 70 F N 2.529 122.416 119.950 -0.105 0.000 2.378 70 F HA 0.932 5.446 4.527 -0.022 0.000 0.325 70 F C 1.045 176.505 175.800 -0.566 0.000 1.097 70 F CA 0.516 58.334 58.000 -0.302 0.000 1.079 70 F CB 1.810 40.644 39.000 -0.277 0.000 1.240 70 F HN 0.779 nan 8.300 nan 0.000 0.519 71 G N 0.243 108.703 108.800 -0.566 0.000 2.350 71 G HA2 0.270 4.217 3.960 -0.021 0.000 0.276 71 G HA3 0.270 4.217 3.960 -0.021 0.000 0.276 71 G C -2.187 172.409 174.900 -0.506 0.000 1.313 71 G CA -1.158 43.612 45.100 -0.548 0.000 0.903 71 G HN 0.312 nan 8.290 nan 0.000 0.490 72 F N -0.237 119.719 119.950 0.010 0.000 2.458 72 F HA 0.741 5.256 4.527 -0.020 0.000 0.336 72 F C -0.007 175.802 175.800 0.015 0.000 1.114 72 F CA -0.763 57.257 58.000 0.033 0.000 0.987 72 F CB 2.206 41.243 39.000 0.062 0.000 1.130 72 F HN 0.370 nan 8.300 nan 0.000 0.458 73 L N 4.442 125.771 121.223 0.177 0.000 2.388 73 L HA 0.448 4.776 4.340 -0.021 0.000 0.267 73 L C -0.088 176.846 176.870 0.107 0.000 0.995 73 L CA -0.490 54.414 54.840 0.108 0.000 0.864 73 L CB 0.621 42.713 42.059 0.056 0.000 1.216 73 L HN 0.674 nan 8.230 nan 0.000 0.430 74 N N 4.256 123.012 118.700 0.092 0.000 2.686 74 N HA -0.188 4.539 4.740 -0.021 0.000 0.261 74 N C 1.009 176.559 175.510 0.067 0.000 1.001 74 N CA 1.692 54.778 53.050 0.060 0.000 0.764 74 N CB -0.793 37.715 38.487 0.035 0.000 0.898 74 N HN 1.252 nan 8.380 nan 0.000 0.544 75 G N -0.811 108.046 108.800 0.094 0.000 2.299 75 G HA2 -0.314 3.633 3.960 -0.021 0.000 0.237 75 G HA3 -0.314 3.633 3.960 -0.021 0.000 0.237 75 G C 0.031 175.042 174.900 0.186 0.000 1.027 75 G CA 0.413 45.569 45.100 0.093 0.000 0.619 75 G HN 0.540 nan 8.290 nan 0.000 0.513 76 R N 1.007 121.619 120.500 0.188 0.000 2.368 76 R HA 0.688 5.016 4.340 -0.021 0.000 0.302 76 R C 0.384 176.795 176.300 0.185 0.000 1.002 76 R CA 0.127 56.330 56.100 0.171 0.000 0.929 76 R CB 1.225 31.573 30.300 0.079 0.000 1.073 76 R HN 0.690 nan 8.270 nan 0.000 0.464 77 A N 3.170 126.059 122.820 0.115 0.000 2.395 77 A HA 0.314 4.622 4.320 -0.021 0.000 0.286 77 A C 0.085 177.567 177.584 -0.171 0.000 1.193 77 A CA -0.340 51.567 52.037 -0.217 0.000 0.852 77 A CB -0.203 18.723 19.000 -0.124 0.000 1.118 77 A HN 0.739 nan 8.150 nan 0.000 0.524 78 C N 0.781 119.938 119.300 -0.239 0.000 2.564 78 C HA 0.850 5.298 4.460 -0.021 0.000 0.381 78 C C 0.190 174.985 174.990 -0.325 0.000 1.297 78 C CA -0.462 58.424 59.018 -0.221 0.000 1.846 78 C CB 1.652 29.292 27.740 -0.166 0.000 2.198 78 C HN 0.802 nan 8.230 nan 0.000 0.507 79 V N 2.179 121.833 119.914 -0.432 0.000 2.653 79 V HA 0.504 4.612 4.120 -0.021 0.000 0.298 79 V C -1.199 174.578 176.094 -0.529 0.000 1.097 79 V CA -0.163 61.716 62.300 -0.701 0.000 0.908 79 V CB 1.287 32.516 31.823 -0.990 0.000 1.024 79 V HN 0.894 nan 8.190 nan 0.000 0.435 80 M N 6.961 126.346 119.600 -0.359 0.000 2.364 80 M HA 0.585 5.053 4.480 -0.021 0.000 0.334 80 M C -0.533 175.723 176.300 -0.074 0.000 1.107 80 M CA -0.449 54.732 55.300 -0.198 0.000 0.988 80 M CB 2.260 34.790 32.600 -0.117 0.000 1.673 80 M HN 0.463 nan 8.290 nan 0.000 0.441 81 M N 2.711 122.315 119.600 0.007 0.000 2.063 81 M HA 0.233 4.700 4.480 -0.021 0.000 0.348 81 M C -0.467 175.880 176.300 0.079 0.000 1.180 81 M CA -0.100 55.298 55.300 0.162 0.000 1.059 81 M CB 0.968 33.684 32.600 0.195 0.000 1.544 81 M HN 0.584 nan 8.290 nan 0.000 0.447 82 Q N 2.981 122.812 119.800 0.053 0.000 2.430 82 Q HA 0.491 4.819 4.340 -0.021 0.000 0.245 82 Q C -0.427 175.566 176.000 -0.012 0.000 1.021 82 Q CA -0.178 55.621 55.803 -0.006 0.000 0.867 82 Q CB 1.117 29.830 28.738 -0.042 0.000 1.210 82 Q HN 0.977 nan 8.270 nan 0.000 0.487 83 G N 3.211 112.020 108.800 0.015 0.000 3.355 83 G HA2 -0.146 3.801 3.960 -0.021 0.000 0.686 83 G HA3 -0.146 3.801 3.960 -0.021 0.000 0.686 83 G C -1.034 173.814 174.900 -0.087 0.000 1.097 83 G CA -0.686 44.423 45.100 0.015 0.000 0.881 83 G HN 0.682 nan 8.290 nan 0.000 0.550 84 R N 0.714 121.080 120.500 -0.222 0.000 2.873 84 R HA 0.898 5.225 4.340 -0.021 0.000 0.264 84 R C -0.728 175.155 176.300 -0.695 0.000 1.026 84 R CA -1.115 54.668 56.100 -0.528 0.000 1.002 84 R CB 1.016 31.073 30.300 -0.405 0.000 1.174 84 R HN 0.252 nan 8.270 nan 0.000 0.488 85 F N 0.468 120.145 119.950 -0.455 0.000 2.394 85 F HA 0.374 4.892 4.527 -0.014 0.000 0.340 85 F C 0.134 175.570 175.800 -0.606 0.000 1.105 85 F CA -0.561 57.116 58.000 -0.539 0.000 1.124 85 F CB 1.008 39.526 39.000 -0.803 0.000 1.145 85 F HN 0.455 nan 8.300 nan 0.000 0.505 86 H N 1.924 120.927 119.070 -0.112 0.000 2.569 86 H HA 0.318 4.860 4.556 -0.022 0.000 0.357 86 H C 0.965 176.116 175.328 -0.295 0.000 1.153 86 H CA -0.861 54.958 56.048 -0.381 0.000 1.193 86 H CB 1.724 30.815 29.762 -1.118 0.000 1.602 86 H HN 0.748 nan 8.280 nan 0.000 0.523 87 M N 1.677 121.205 119.600 -0.121 0.000 2.108 87 M HA -0.189 4.279 4.480 -0.021 0.000 0.261 87 M C 1.275 177.543 176.300 -0.053 0.000 1.066 87 M CA 1.704 56.968 55.300 -0.060 0.000 1.107 87 M CB -0.080 32.506 32.600 -0.023 0.000 1.356 87 M HN 0.848 nan 8.290 nan 0.000 0.406 88 Y N -0.231 120.106 120.300 0.062 0.000 2.483 88 Y HA -0.051 4.486 4.550 -0.021 0.000 0.291 88 Y C 1.371 177.254 175.900 -0.029 0.000 1.143 88 Y CA 1.138 59.232 58.100 -0.011 0.000 1.289 88 Y CB -1.535 36.890 38.460 -0.058 0.000 0.983 88 Y HN 0.394 nan 8.280 nan 0.000 0.556 89 E N 0.140 120.318 120.200 -0.037 0.000 2.435 89 E HA 0.179 4.516 4.350 -0.021 0.000 0.195 89 E C 1.657 178.116 176.600 -0.235 0.000 1.029 89 E CA 0.550 56.934 56.400 -0.027 0.000 0.865 89 E CB -0.098 29.614 29.700 0.020 0.000 0.833 89 E HN 0.739 nan 8.360 nan 0.000 0.510 90 G N 0.433 109.106 108.800 -0.212 0.000 2.211 90 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.201 90 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.201 90 G C -0.254 174.441 174.900 -0.342 0.000 0.997 90 G CA -0.499 44.437 45.100 -0.273 0.000 0.652 90 G HN 0.159 nan 8.290 nan 0.000 0.500 91 Y N 2.766 122.926 120.300 -0.232 0.000 2.425 91 Y HA 0.442 4.979 4.550 -0.021 0.000 0.331 91 Y C -1.212 174.452 175.900 -0.392 0.000 1.157 91 Y CA -1.580 56.304 58.100 -0.360 0.000 1.372 91 Y CB 0.506 38.742 38.460 -0.374 0.000 1.253 91 Y HN 0.045 nan 8.280 nan 0.000 0.536 92 P HA 0.096 nan 4.420 nan 0.000 0.274 92 P C 0.458 177.467 177.300 -0.486 0.000 1.246 92 P CA -0.264 62.543 63.100 -0.488 0.000 0.795 92 P CB 1.219 32.430 31.700 -0.815 0.000 1.006 93 L N 0.169 121.238 121.223 -0.257 0.000 2.191 93 L HA -0.096 4.232 4.340 -0.021 0.000 0.212 93 L C 2.430 179.254 176.870 -0.077 0.000 1.103 93 L CA 1.148 55.904 54.840 -0.139 0.000 0.769 93 L CB -0.792 41.243 42.059 -0.040 0.000 0.908 93 L HN 0.584 nan 8.230 nan 0.000 0.438 94 W N -0.017 121.282 121.300 -0.002 0.000 2.595 94 W HA -0.059 4.575 4.660 -0.044 0.000 0.257 94 W C 1.691 178.285 176.519 0.125 0.000 1.267 94 W CA 0.176 57.556 57.345 0.059 0.000 1.300 94 W CB -0.604 28.899 29.460 0.073 0.000 1.120 94 W HN 0.136 nan 8.180 nan 0.000 0.618 95 K N 0.924 121.130 120.400 -0.324 0.000 2.141 95 K HA -0.020 4.287 4.320 -0.021 0.000 0.202 95 K C 2.210 178.626 176.600 -0.307 0.000 1.045 95 K CA 0.844 56.946 56.287 -0.309 0.000 0.971 95 K CB -0.249 31.837 32.500 -0.690 0.000 0.795 95 K HN -0.137 nan 8.250 nan 0.000 0.459 96 V N 1.772 121.499 119.914 -0.313 0.000 2.317 96 V HA -0.269 3.838 4.120 -0.021 0.000 0.251 96 V C 2.160 178.180 176.094 -0.123 0.000 1.065 96 V CA 2.458 64.632 62.300 -0.209 0.000 1.049 96 V CB -0.757 30.967 31.823 -0.165 0.000 0.651 96 V HN 0.569 nan 8.190 nan 0.000 0.450 97 T N -3.605 110.889 114.554 -0.099 0.000 3.122 97 T HA 0.053 4.390 4.350 -0.021 0.000 0.250 97 T C 1.444 176.054 174.700 -0.150 0.000 1.067 97 T CA 0.067 62.095 62.100 -0.120 0.000 0.966 97 T CB -0.309 68.503 68.868 -0.094 0.000 1.002 97 T HN 0.329 nan 8.240 nan 0.000 0.542 98 F N 3.753 123.545 119.950 -0.263 0.000 2.120 98 F HA 0.083 4.601 4.527 -0.015 0.000 0.300 98 F C -1.114 174.384 175.800 -0.503 0.000 1.095 98 F CA 0.677 58.475 58.000 -0.337 0.000 1.249 98 F CB -1.190 37.481 39.000 -0.548 0.000 0.995 98 F HN 0.163 nan 8.300 nan 0.000 0.480 99 P HA -0.193 nan 4.420 nan 0.000 0.215 99 P C 2.176 178.666 177.300 -1.350 0.000 1.157 99 P CA 2.175 64.597 63.100 -1.130 0.000 0.874 99 P CB -0.119 31.079 31.700 -0.835 0.000 0.790 100 V N -0.007 119.419 119.914 -0.813 0.000 2.278 100 V HA -0.306 3.801 4.120 -0.021 0.000 0.251 100 V C 2.429 178.296 176.094 -0.378 0.000 1.062 100 V CA 1.987 64.020 62.300 -0.445 0.000 1.038 100 V CB -1.021 30.672 31.823 -0.216 0.000 0.646 100 V HN 0.119 nan 8.190 nan 0.000 0.447 101 R N -0.818 119.373 120.500 -0.516 0.000 2.148 101 R HA -0.068 4.260 4.340 -0.021 0.000 0.227 101 R C 2.176 178.297 176.300 -0.299 0.000 1.103 101 R CA 1.055 56.846 56.100 -0.516 0.000 0.983 101 R CB -0.347 29.295 30.300 -1.097 0.000 0.874 101 R HN 0.433 nan 8.270 nan 0.000 0.451 102 V N 0.608 120.231 119.914 -0.485 0.000 2.307 102 V HA -0.226 3.882 4.120 -0.021 0.000 0.245 102 V C 1.949 178.039 176.094 -0.007 0.000 1.045 102 V CA 1.633 63.754 62.300 -0.298 0.000 1.024 102 V CB -0.513 31.032 31.823 -0.463 0.000 0.651 102 V HN 0.109 nan 8.190 nan 0.000 0.449 103 F N 0.736 120.657 119.950 -0.049 0.000 2.087 103 F HA -0.238 4.278 4.527 -0.018 0.000 0.299 103 F C 2.488 178.311 175.800 0.039 0.000 1.100 103 F CA 1.959 59.958 58.000 -0.001 0.000 1.226 103 F CB -1.578 37.405 39.000 -0.028 0.000 0.983 103 F HN 0.354 nan 8.300 nan 0.000 0.479 104 H N 0.212 119.374 119.070 0.153 0.000 2.319 104 H HA -0.123 4.421 4.556 -0.022 0.000 0.299 104 H C 1.929 177.321 175.328 0.108 0.000 1.092 104 H CA 1.895 58.007 56.048 0.107 0.000 1.302 104 H CB -0.523 29.287 29.762 0.080 0.000 1.373 104 H HN 0.259 nan 8.280 nan 0.000 0.497 105 L N 0.115 121.280 121.223 -0.097 0.000 2.551 105 L HA -0.037 4.291 4.340 -0.021 0.000 0.228 105 L C 1.882 178.725 176.870 -0.046 0.000 1.153 105 L CA 0.282 55.033 54.840 -0.148 0.000 0.851 105 L CB -0.105 41.937 42.059 -0.029 0.000 0.959 105 L HN 0.360 nan 8.230 nan 0.000 0.451 106 L N -0.643 120.605 121.223 0.040 0.000 2.509 106 L HA 0.126 4.454 4.340 -0.021 0.000 0.222 106 L C 1.443 178.352 176.870 0.064 0.000 1.123 106 L CA 0.762 55.662 54.840 0.099 0.000 0.856 106 L CB -0.061 42.126 42.059 0.213 0.000 0.985 106 L HN 0.478 nan 8.230 nan 0.000 0.456 107 G N -0.347 108.462 108.800 0.015 0.000 2.168 107 G HA2 -0.206 3.742 3.960 -0.021 0.000 0.197 107 G HA3 -0.206 3.742 3.960 -0.021 0.000 0.197 107 G C 0.146 175.072 174.900 0.042 0.000 0.997 107 G CA -0.211 44.896 45.100 0.012 0.000 0.658 107 G HN 0.020 nan 8.290 nan 0.000 0.513 108 V N 1.876 121.831 119.914 0.068 0.000 2.715 108 V HA 0.424 4.531 4.120 -0.021 0.000 0.299 108 V C 1.169 177.318 176.094 0.092 0.000 1.054 108 V CA 1.172 63.508 62.300 0.060 0.000 1.077 108 V CB 1.533 33.382 31.823 0.043 0.000 0.972 108 V HN 0.552 nan 8.190 nan 0.000 0.484 109 D N 0.552 120.992 120.400 0.066 0.000 2.500 109 D HA 0.117 4.744 4.640 -0.021 0.000 0.217 109 D C 0.199 176.534 176.300 0.059 0.000 1.159 109 D CA -0.022 54.024 54.000 0.077 0.000 0.828 109 D CB 0.593 41.431 40.800 0.065 0.000 1.039 109 D HN 0.484 nan 8.370 nan 0.000 0.512 110 T N 0.694 115.275 114.554 0.044 0.000 2.952 110 T HA 0.505 4.842 4.350 -0.021 0.000 0.305 110 T C -1.611 173.106 174.700 0.028 0.000 1.064 110 T CA -0.656 61.472 62.100 0.046 0.000 1.008 110 T CB 2.143 71.043 68.868 0.053 0.000 1.078 110 T HN 0.061 nan 8.240 nan 0.000 0.459 111 L N 4.086 125.335 121.223 0.043 0.000 2.349 111 L HA 0.755 5.082 4.340 -0.021 0.000 0.278 111 L C -1.250 175.643 176.870 0.037 0.000 0.996 111 L CA -0.598 54.252 54.840 0.018 0.000 0.825 111 L CB 1.427 43.500 42.059 0.022 0.000 1.243 111 L HN 0.487 nan 8.230 nan 0.000 0.412 112 V N 5.876 125.801 119.914 0.019 0.000 2.370 112 V HA 0.582 4.690 4.120 -0.021 0.000 0.283 112 V C -0.259 175.761 176.094 -0.124 0.000 1.023 112 V CA -0.633 61.671 62.300 0.006 0.000 0.857 112 V CB 1.615 33.526 31.823 0.147 0.000 0.985 112 V HN 0.611 nan 8.190 nan 0.000 0.443 113 V N 2.275 122.050 119.914 -0.232 0.000 2.555 113 V HA 0.987 5.095 4.120 -0.021 0.000 0.302 113 V C -0.052 175.756 176.094 -0.477 0.000 1.038 113 V CA -0.242 61.895 62.300 -0.271 0.000 0.887 113 V CB 1.613 33.314 31.823 -0.204 0.000 0.991 113 V HN 0.929 nan 8.190 nan 0.000 0.434 114 T N 1.569 115.831 114.554 -0.487 0.000 2.906 114 T HA 0.874 5.211 4.350 -0.021 0.000 0.295 114 T C -0.727 173.738 174.700 -0.391 0.000 1.075 114 T CA -0.430 61.237 62.100 -0.722 0.000 1.005 114 T CB 2.066 70.407 68.868 -0.879 0.000 1.136 114 T HN 1.446 nan 8.240 nan 0.000 0.498 115 N N -0.248 118.262 118.700 -0.316 0.000 3.116 115 N HA 0.637 5.364 4.740 -0.021 0.000 0.244 115 N C -1.504 174.002 175.510 -0.007 0.000 1.485 115 N CA -0.980 52.008 53.050 -0.102 0.000 0.884 115 N CB 1.124 39.571 38.487 -0.067 0.000 1.415 115 N HN 1.005 nan 8.380 nan 0.000 0.524 116 A N -0.510 122.362 122.820 0.086 0.000 2.306 116 A HA 0.976 5.283 4.320 -0.021 0.000 0.330 116 A C -0.492 177.192 177.584 0.168 0.000 1.146 116 A CA -0.063 52.042 52.037 0.113 0.000 0.827 116 A CB 0.585 19.658 19.000 0.121 0.000 1.178 116 A HN 1.318 nan 8.150 nan 0.000 0.490 117 A N 0.154 123.065 122.820 0.152 0.000 2.610 117 A HA 0.764 5.071 4.320 -0.021 0.000 0.291 117 A C -0.028 177.619 177.584 0.104 0.000 1.086 117 A CA -0.056 52.078 52.037 0.162 0.000 0.677 117 A CB 0.767 19.903 19.000 0.227 0.000 1.278 117 A HN 1.986 nan 8.150 nan 0.000 0.414 118 G N -0.309 108.532 108.800 0.069 0.000 2.420 118 G HA2 0.553 4.500 3.960 -0.021 0.000 0.284 118 G HA3 0.553 4.500 3.960 -0.021 0.000 0.284 118 G C 0.309 175.233 174.900 0.041 0.000 1.177 118 G CA 0.172 45.286 45.100 0.023 0.000 0.841 118 G HN 1.358 nan 8.290 nan 0.000 0.527 119 G N 0.165 108.994 108.800 0.047 0.000 2.353 119 G HA2 0.443 4.390 3.960 -0.021 0.000 0.284 119 G HA3 0.443 4.390 3.960 -0.021 0.000 0.284 119 G C 0.642 175.503 174.900 -0.065 0.000 1.172 119 G CA -0.542 44.599 45.100 0.068 0.000 0.854 119 G HN 0.506 nan 8.290 nan 0.000 0.485 120 L N 1.974 123.101 121.223 -0.160 0.000 2.467 120 L HA 0.196 4.523 4.340 -0.021 0.000 0.213 120 L C 1.231 177.935 176.870 -0.278 0.000 1.053 120 L CA -0.215 54.515 54.840 -0.184 0.000 0.847 120 L CB 0.019 41.982 42.059 -0.161 0.000 1.075 120 L HN 0.420 nan 8.230 nan 0.000 0.479 121 N N 2.376 120.757 118.700 -0.532 0.000 2.431 121 N HA 0.026 4.754 4.740 -0.021 0.000 0.265 121 N C -1.688 173.567 175.510 -0.425 0.000 1.184 121 N CA -1.162 51.507 53.050 -0.635 0.000 0.943 121 N CB 1.454 39.169 38.487 -1.286 0.000 1.080 121 N HN -0.004 nan 8.380 nan 0.000 0.477 122 P HA -0.129 nan 4.420 nan 0.000 0.223 122 P C 0.487 177.771 177.300 -0.027 0.000 1.144 122 P CA 1.177 64.219 63.100 -0.098 0.000 0.783 122 P CB 0.463 32.118 31.700 -0.074 0.000 0.771 123 K N -1.364 119.030 120.400 -0.011 0.000 2.167 123 K HA 0.021 4.328 4.320 -0.021 0.000 0.203 123 K C 0.842 177.601 176.600 0.265 0.000 1.052 123 K CA 0.275 56.632 56.287 0.117 0.000 0.956 123 K CB -0.267 32.323 32.500 0.150 0.000 0.735 123 K HN 0.075 nan 8.250 nan 0.000 0.451 124 F N 2.419 122.355 119.950 -0.023 0.000 2.595 124 F HA 0.004 4.518 4.527 -0.022 0.000 0.359 124 F C 0.900 176.686 175.800 -0.022 0.000 1.147 124 F CA -0.069 57.915 58.000 -0.026 0.000 1.341 124 F CB 0.154 39.136 39.000 -0.030 0.000 1.104 124 F HN -0.067 nan 8.300 nan 0.000 0.603 125 E N 0.693 120.974 120.200 0.136 0.000 2.343 125 E HA 0.340 4.678 4.350 -0.021 0.000 0.270 125 E C -0.955 175.666 176.600 0.036 0.000 0.895 125 E CA -0.982 55.459 56.400 0.068 0.000 0.767 125 E CB 2.479 32.204 29.700 0.041 0.000 1.248 125 E HN 0.162 nan 8.360 nan 0.000 0.440 126 V N 1.449 121.380 119.914 0.027 0.000 2.720 126 V HA 0.212 4.319 4.120 -0.021 0.000 0.307 126 V C 1.526 177.623 176.094 0.006 0.000 1.071 126 V CA 2.052 64.360 62.300 0.014 0.000 1.199 126 V CB 0.258 32.085 31.823 0.007 0.000 0.900 126 V HN 1.045 nan 8.190 nan 0.000 0.494 127 G N 3.690 112.490 108.800 -0.000 0.000 2.279 127 G HA2 -0.201 3.746 3.960 -0.021 0.000 0.223 127 G HA3 -0.201 3.746 3.960 -0.021 0.000 0.223 127 G C -0.022 174.858 174.900 -0.033 0.000 1.015 127 G CA 0.080 45.180 45.100 0.000 0.000 0.621 127 G HN 0.721 nan 8.290 nan 0.000 0.506 128 D N 0.777 121.131 120.400 -0.077 0.000 2.370 128 D HA 0.428 5.056 4.640 -0.021 0.000 0.235 128 D C 0.648 176.794 176.300 -0.256 0.000 1.228 128 D CA 0.561 54.446 54.000 -0.192 0.000 0.884 128 D CB 0.496 41.125 40.800 -0.286 0.000 1.201 128 D HN 0.162 nan 8.370 nan 0.000 0.456 129 I N 1.980 122.294 120.570 -0.426 0.000 2.448 129 I HA 0.191 4.348 4.170 -0.021 0.000 0.281 129 I C -0.445 175.355 176.117 -0.528 0.000 1.027 129 I CA -0.323 60.694 61.300 -0.471 0.000 1.111 129 I CB 0.934 38.473 38.000 -0.768 0.000 1.236 129 I HN 0.355 nan 8.210 nan 0.000 0.452 130 M N 6.850 126.240 119.600 -0.350 0.000 2.113 130 M HA 0.356 4.823 4.480 -0.021 0.000 0.352 130 M C -1.062 175.160 176.300 -0.130 0.000 1.170 130 M CA -0.797 54.318 55.300 -0.308 0.000 1.053 130 M CB 1.423 33.903 32.600 -0.200 0.000 1.601 130 M HN 0.451 nan 8.290 nan 0.000 0.459 131 L N 6.709 127.850 121.223 -0.137 0.000 2.380 131 L HA 0.392 4.719 4.340 -0.021 0.000 0.273 131 L C -0.933 175.921 176.870 -0.027 0.000 1.138 131 L CA 0.330 55.162 54.840 -0.013 0.000 0.832 131 L CB 0.608 42.678 42.059 0.018 0.000 1.124 131 L HN 0.651 nan 8.230 nan 0.000 0.454 132 I N 6.019 126.542 120.570 -0.079 0.000 2.301 132 I HA 0.248 4.405 4.170 -0.021 0.000 0.292 132 I C 1.122 177.000 176.117 -0.398 0.000 1.046 132 I CA -0.090 61.034 61.300 -0.293 0.000 1.282 132 I CB 0.726 38.401 38.000 -0.541 0.000 1.409 132 I HN 0.748 nan 8.210 nan 0.000 0.484 133 R N 3.416 123.768 120.500 -0.247 0.000 2.189 133 R HA 0.112 4.440 4.340 -0.021 0.000 0.203 133 R C 0.032 176.231 176.300 -0.167 0.000 1.012 133 R CA 0.744 56.769 56.100 -0.125 0.000 1.015 133 R CB 0.457 30.749 30.300 -0.014 0.000 0.938 133 R HN 0.668 nan 8.270 nan 0.000 0.472 134 D N -1.146 119.088 120.400 -0.277 0.000 2.671 134 D HA 0.140 4.768 4.640 -0.021 0.000 0.273 134 D C -1.690 174.575 176.300 -0.059 0.000 1.264 134 D CA -0.505 53.416 54.000 -0.131 0.000 0.788 134 D CB 1.345 42.140 40.800 -0.008 0.000 1.324 134 D HN 0.335 nan 8.370 nan 0.000 0.424 135 H N -0.903 118.242 119.070 0.124 0.000 2.980 135 H HA 0.681 5.225 4.556 -0.020 0.000 0.367 135 H C -0.943 174.444 175.328 0.098 0.000 1.206 135 H CA -1.013 55.124 56.048 0.149 0.000 1.126 135 H CB 1.506 31.427 29.762 0.266 0.000 1.838 135 H HN 0.214 nan 8.280 nan 0.000 0.552 136 I N 2.434 123.172 120.570 0.280 0.000 2.382 136 I HA 0.065 4.222 4.170 -0.021 0.000 0.285 136 I C -0.226 175.839 176.117 -0.087 0.000 1.007 136 I CA -0.631 60.729 61.300 0.100 0.000 1.142 136 I CB 1.352 39.383 38.000 0.052 0.000 1.289 136 I HN 0.516 nan 8.210 nan 0.000 0.453 137 N N 7.305 125.842 118.700 -0.271 0.000 3.083 137 N HA 0.259 4.986 4.740 -0.021 0.000 0.260 137 N C 0.821 175.943 175.510 -0.646 0.000 1.163 137 N CA -0.067 52.736 53.050 -0.411 0.000 1.060 137 N CB 0.456 38.737 38.487 -0.343 0.000 1.345 137 N HN 0.619 nan 8.380 nan 0.000 0.515 138 L N 2.099 123.077 121.223 -0.409 0.000 2.012 138 L HA -0.088 4.239 4.340 -0.021 0.000 0.210 138 L C -0.571 176.220 176.870 -0.133 0.000 1.073 138 L CA 1.391 56.079 54.840 -0.253 0.000 0.748 138 L CB -1.322 40.697 42.059 -0.066 0.000 0.891 138 L HN 0.366 nan 8.230 nan 0.000 0.431 139 P HA -0.135 nan 4.420 nan 0.000 0.216 139 P C 1.568 178.852 177.300 -0.026 0.000 1.150 139 P CA 1.669 64.746 63.100 -0.038 0.000 0.837 139 P CB -0.186 31.492 31.700 -0.038 0.000 0.786 140 G N -1.154 107.588 108.800 -0.098 0.000 2.422 140 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.218 140 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.218 140 G C 1.124 176.087 174.900 0.105 0.000 1.146 140 G CA 0.333 45.410 45.100 -0.037 0.000 0.769 140 G HN 0.116 nan 8.290 nan 0.000 0.547 141 F N 1.949 121.922 119.950 0.038 0.000 2.202 141 F HA -0.022 4.492 4.527 -0.022 0.000 0.301 141 F C 2.818 178.637 175.800 0.031 0.000 1.082 141 F CA 0.977 59.000 58.000 0.037 0.000 1.313 141 F CB -0.536 38.485 39.000 0.034 0.000 1.024 141 F HN 0.095 nan 8.300 nan 0.000 0.495 142 S N -1.488 114.342 115.700 0.217 0.000 2.528 142 S HA 0.336 4.793 4.470 -0.021 0.000 0.219 142 S C 1.916 176.571 174.600 0.092 0.000 0.985 142 S CA 0.721 58.999 58.200 0.129 0.000 0.914 142 S CB 0.269 63.528 63.200 0.099 0.000 0.776 142 S HN 0.560 nan 8.310 nan 0.000 0.526 143 G N 0.672 109.527 108.800 0.090 0.000 2.551 143 G HA2 -0.134 3.813 3.960 -0.021 0.000 0.186 143 G HA3 -0.134 3.813 3.960 -0.021 0.000 0.186 143 G C -0.058 174.875 174.900 0.055 0.000 1.002 143 G CA -0.634 44.508 45.100 0.070 0.000 0.723 143 G HN 0.286 nan 8.290 nan 0.000 0.481 144 Q N 1.607 121.433 119.800 0.043 0.000 2.837 144 Q HA 0.248 4.575 4.340 -0.021 0.000 0.235 144 Q C -0.440 175.566 176.000 0.010 0.000 1.348 144 Q CA 0.069 55.887 55.803 0.025 0.000 0.990 144 Q CB 0.107 28.852 28.738 0.011 0.000 1.570 144 Q HN 0.514 nan 8.270 nan 0.000 0.575 145 N N 2.166 120.880 118.700 0.022 0.000 2.354 145 N HA 0.235 4.962 4.740 -0.021 0.000 0.287 145 N C -1.999 173.519 175.510 0.013 0.000 1.016 145 N CA -1.870 51.185 53.050 0.008 0.000 0.871 145 N CB 2.089 40.590 38.487 0.024 0.000 1.299 145 N HN -0.004 nan 8.380 nan 0.000 0.482 146 P HA -0.085 nan 4.420 nan 0.000 0.223 146 P C 1.033 178.329 177.300 -0.006 0.000 1.144 146 P CA 0.912 64.019 63.100 0.012 0.000 0.783 146 P CB 0.503 32.188 31.700 -0.025 0.000 0.771 147 L N -1.402 119.784 121.223 -0.063 0.000 2.591 147 L HA 0.151 4.479 4.340 -0.021 0.000 0.228 147 L C 1.710 178.539 176.870 -0.068 0.000 1.133 147 L CA -0.362 54.399 54.840 -0.131 0.000 0.880 147 L CB -0.495 41.425 42.059 -0.232 0.000 1.033 147 L HN -0.102 nan 8.230 nan 0.000 0.450 148 R N 1.309 121.805 120.500 -0.007 0.000 2.640 148 R HA 0.322 4.649 4.340 -0.021 0.000 0.270 148 R C 0.327 176.625 176.300 -0.002 0.000 1.024 148 R CA 1.052 57.159 56.100 0.011 0.000 1.085 148 R CB 0.223 30.549 30.300 0.044 0.000 0.963 148 R HN 0.234 nan 8.270 nan 0.000 0.426 149 G N 3.852 112.643 108.800 -0.016 0.000 2.525 149 G HA2 -0.151 3.797 3.960 -0.021 0.000 0.685 149 G HA3 -0.151 3.797 3.960 -0.021 0.000 0.685 149 G C -2.643 172.234 174.900 -0.039 0.000 1.290 149 G CA -0.712 44.368 45.100 -0.033 0.000 0.915 149 G HN 0.617 nan 8.290 nan 0.000 0.548 150 P HA 0.231 nan 4.420 nan 0.000 0.267 150 P C -0.248 177.042 177.300 -0.017 0.000 1.200 150 P CA -0.034 63.049 63.100 -0.029 0.000 0.772 150 P CB 0.610 32.299 31.700 -0.019 0.000 0.855 151 N N 1.283 119.966 118.700 -0.029 0.000 2.479 151 N HA 0.091 4.819 4.740 -0.021 0.000 0.285 151 N C -0.758 174.787 175.510 0.059 0.000 1.075 151 N CA -0.424 52.629 53.050 0.005 0.000 0.967 151 N CB 0.594 39.053 38.487 -0.046 0.000 1.137 151 N HN 0.248 nan 8.380 nan 0.000 0.472 152 D N 2.396 122.889 120.400 0.155 0.000 2.373 152 D HA 0.074 4.702 4.640 -0.021 0.000 0.227 152 D C 0.543 176.883 176.300 0.066 0.000 1.091 152 D CA -0.193 53.877 54.000 0.117 0.000 0.840 152 D CB 1.234 42.172 40.800 0.230 0.000 1.060 152 D HN 0.627 nan 8.370 nan 0.000 0.502 153 E N 3.131 123.313 120.200 -0.030 0.000 2.147 153 E HA -0.214 4.123 4.350 -0.021 0.000 0.199 153 E C 1.668 178.199 176.600 -0.115 0.000 1.005 153 E CA 1.391 57.755 56.400 -0.060 0.000 0.810 153 E CB 0.173 29.825 29.700 -0.079 0.000 0.736 153 E HN 0.456 nan 8.360 nan 0.000 0.460 154 R N -1.350 119.008 120.500 -0.237 0.000 2.200 154 R HA -0.132 4.196 4.340 -0.021 0.000 0.234 154 R C 1.509 177.634 176.300 -0.291 0.000 1.127 154 R CA 1.152 57.033 56.100 -0.364 0.000 0.989 154 R CB -0.150 29.684 30.300 -0.778 0.000 0.869 154 R HN 0.219 nan 8.270 nan 0.000 0.459 155 F N -1.356 118.563 119.950 -0.051 0.000 2.343 155 F HA 0.316 4.830 4.527 -0.022 0.000 0.286 155 F C 1.429 176.991 175.800 -0.396 0.000 1.057 155 F CA 0.817 58.745 58.000 -0.121 0.000 1.365 155 F CB 0.146 39.139 39.000 -0.013 0.000 1.114 155 F HN 0.031 nan 8.300 nan 0.000 0.545 156 G N -1.258 107.378 108.800 -0.273 0.000 2.490 156 G HA2 0.275 4.223 3.960 -0.021 0.000 0.308 156 G HA3 0.275 4.223 3.960 -0.021 0.000 0.308 156 G C -1.899 172.876 174.900 -0.208 0.000 1.286 156 G CA -0.805 43.916 45.100 -0.632 0.000 0.825 156 G HN -0.190 nan 8.290 nan 0.000 0.479 157 D N -0.614 119.721 120.400 -0.108 0.000 2.340 157 D HA 0.378 5.005 4.640 -0.021 0.000 0.251 157 D C 1.384 177.750 176.300 0.111 0.000 1.080 157 D CA -0.589 53.434 54.000 0.038 0.000 0.971 157 D CB 2.142 42.963 40.800 0.035 0.000 1.137 157 D HN 0.421 nan 8.370 nan 0.000 0.475 158 R N 0.330 120.766 120.500 -0.108 0.000 2.096 158 R HA -0.097 4.230 4.340 -0.021 0.000 0.235 158 R C 0.130 176.086 176.300 -0.574 0.000 1.127 158 R CA 1.493 57.323 56.100 -0.450 0.000 0.968 158 R CB -0.162 29.643 30.300 -0.825 0.000 0.861 158 R HN 0.329 nan 8.270 nan 0.000 0.440 159 F N 2.483 122.484 119.950 0.085 0.000 2.471 159 F HA 0.417 4.931 4.527 -0.021 0.000 0.318 159 F C -1.955 173.894 175.800 0.081 0.000 1.308 159 F CA -2.876 55.166 58.000 0.070 0.000 1.162 159 F CB 0.606 39.637 39.000 0.051 0.000 1.383 159 F HN 0.003 nan 8.300 nan 0.000 0.552 160 P HA 0.339 nan 4.420 nan 0.000 0.271 160 P C -0.447 176.941 177.300 0.147 0.000 1.218 160 P CA -0.159 63.050 63.100 0.181 0.000 0.780 160 P CB 1.533 33.369 31.700 0.226 0.000 0.901 161 A N 3.024 125.907 122.820 0.105 0.000 2.304 161 A HA 0.530 4.838 4.320 -0.021 0.000 0.301 161 A C 0.827 178.447 177.584 0.060 0.000 1.132 161 A CA -0.496 51.590 52.037 0.083 0.000 0.819 161 A CB 0.458 19.496 19.000 0.063 0.000 1.094 161 A HN 0.520 nan 8.150 nan 0.000 0.492 162 M N 1.380 121.013 119.600 0.054 0.000 2.300 162 M HA 0.030 4.497 4.480 -0.021 0.000 0.313 162 M C 1.745 178.040 176.300 -0.008 0.000 0.988 162 M CA 0.824 56.134 55.300 0.017 0.000 1.012 162 M CB -0.731 31.897 32.600 0.047 0.000 1.586 162 M HN 0.896 nan 8.290 nan 0.000 0.562 163 S N 1.198 116.912 115.700 0.023 0.000 2.419 163 S HA -0.121 4.337 4.470 -0.021 0.000 0.233 163 S C 1.041 175.661 174.600 0.033 0.000 1.016 163 S CA 1.515 59.733 58.200 0.029 0.000 0.974 163 S CB -0.549 62.675 63.200 0.039 0.000 0.786 163 S HN 0.569 nan 8.310 nan 0.000 0.492 164 D N 0.625 121.039 120.400 0.024 0.000 2.463 164 D HA 0.455 5.083 4.640 -0.021 0.000 0.224 164 D C 1.353 177.654 176.300 0.002 0.000 1.174 164 D CA 0.333 54.351 54.000 0.030 0.000 0.829 164 D CB 0.173 40.989 40.800 0.028 0.000 0.993 164 D HN 0.377 nan 8.370 nan 0.000 0.497 165 A N 0.171 122.962 122.820 -0.048 0.000 1.908 165 A HA -0.156 4.152 4.320 -0.021 0.000 0.218 165 A C 0.392 177.787 177.584 -0.315 0.000 1.181 165 A CA 0.781 52.693 52.037 -0.209 0.000 0.627 165 A CB -0.780 18.012 19.000 -0.347 0.000 0.818 165 A HN 0.323 nan 8.150 nan 0.000 0.445 166 Y N 0.678 120.985 120.300 0.012 0.000 2.454 166 Y HA 0.352 4.889 4.550 -0.021 0.000 0.345 166 Y C 0.050 175.999 175.900 0.082 0.000 0.970 166 Y CA -1.447 56.687 58.100 0.057 0.000 1.204 166 Y CB 0.031 38.524 38.460 0.056 0.000 1.122 166 Y HN 0.274 nan 8.280 nan 0.000 0.514 167 D N 3.095 123.599 120.400 0.174 0.000 2.854 167 D HA -0.142 4.485 4.640 -0.021 0.000 0.243 167 D C 1.561 177.950 176.300 0.148 0.000 1.243 167 D CA 0.606 54.689 54.000 0.139 0.000 0.883 167 D CB 0.612 41.489 40.800 0.129 0.000 1.145 167 D HN 0.604 nan 8.370 nan 0.000 0.555 168 R N 2.403 122.967 120.500 0.108 0.000 2.094 168 R HA -0.202 4.125 4.340 -0.021 0.000 0.239 168 R C 1.560 177.902 176.300 0.070 0.000 1.137 168 R CA 2.048 58.202 56.100 0.091 0.000 0.943 168 R CB -0.348 29.991 30.300 0.066 0.000 0.850 168 R HN 0.521 nan 8.270 nan 0.000 0.433 169 T N 1.323 115.906 114.554 0.049 0.000 2.635 169 T HA -0.189 4.148 4.350 -0.021 0.000 0.267 169 T C 1.820 176.518 174.700 -0.002 0.000 1.040 169 T CA 1.678 63.790 62.100 0.021 0.000 1.156 169 T CB -0.140 68.735 68.868 0.012 0.000 0.863 169 T HN 0.189 nan 8.240 nan 0.000 0.430 170 M N 0.704 120.300 119.600 -0.006 0.000 2.279 170 M HA -0.001 4.467 4.480 -0.021 0.000 0.264 170 M C 2.232 178.463 176.300 -0.116 0.000 1.062 170 M CA 1.312 56.546 55.300 -0.109 0.000 1.099 170 M CB -0.892 31.646 32.600 -0.103 0.000 1.394 170 M HN 0.222 nan 8.290 nan 0.000 0.426 171 R N -0.559 119.975 120.500 0.057 0.000 2.093 171 R HA -0.096 4.231 4.340 -0.021 0.000 0.224 171 R C 2.199 178.538 176.300 0.066 0.000 1.101 171 R CA 1.009 57.184 56.100 0.126 0.000 0.979 171 R CB -0.070 30.336 30.300 0.176 0.000 0.877 171 R HN 0.527 nan 8.270 nan 0.000 0.441 172 Q N 0.099 119.922 119.800 0.038 0.000 2.046 172 Q HA -0.106 4.221 4.340 -0.021 0.000 0.200 172 Q C 2.034 178.039 176.000 0.008 0.000 0.975 172 Q CA 1.263 57.084 55.803 0.030 0.000 0.836 172 Q CB -0.060 28.691 28.738 0.023 0.000 0.896 172 Q HN 0.245 nan 8.270 nan 0.000 0.428 173 R N 0.310 120.789 120.500 -0.035 0.000 2.193 173 R HA -0.089 4.239 4.340 -0.021 0.000 0.229 173 R C 2.121 178.367 176.300 -0.091 0.000 1.110 173 R CA 1.006 57.064 56.100 -0.071 0.000 0.988 173 R CB -0.270 29.961 30.300 -0.114 0.000 0.871 173 R HN 0.209 nan 8.270 nan 0.000 0.458 174 A N 1.005 123.779 122.820 -0.077 0.000 1.970 174 A HA -0.040 4.267 4.320 -0.021 0.000 0.216 174 A C 2.094 179.800 177.584 0.204 0.000 1.170 174 A CA 0.752 52.793 52.037 0.006 0.000 0.645 174 A CB -0.245 18.856 19.000 0.168 0.000 0.816 174 A HN 0.149 nan 8.150 nan 0.000 0.447 175 L N -0.257 121.057 121.223 0.151 0.000 2.141 175 L HA -0.140 4.187 4.340 -0.021 0.000 0.209 175 L C 2.755 179.740 176.870 0.192 0.000 1.094 175 L CA 1.276 56.222 54.840 0.177 0.000 0.763 175 L CB -0.375 41.746 42.059 0.103 0.000 0.908 175 L HN 0.299 nan 8.230 nan 0.000 0.437 176 S N -0.744 115.018 115.700 0.102 0.000 2.338 176 S HA -0.163 4.294 4.470 -0.021 0.000 0.218 176 S C 2.015 176.652 174.600 0.062 0.000 1.032 176 S CA 1.787 60.024 58.200 0.062 0.000 0.999 176 S CB -0.478 62.727 63.200 0.009 0.000 0.905 176 S HN 0.387 nan 8.310 nan 0.000 0.439 177 T N 1.262 115.822 114.554 0.010 0.000 2.760 177 T HA -0.176 4.161 4.350 -0.021 0.000 0.269 177 T C 1.261 176.012 174.700 0.085 0.000 1.047 177 T CA 1.163 63.231 62.100 -0.053 0.000 1.139 177 T CB -0.310 68.389 68.868 -0.282 0.000 0.855 177 T HN 0.579 nan 8.240 nan 0.000 0.471 178 W N 1.820 123.165 121.300 0.075 0.000 2.476 178 W HA 0.036 4.684 4.660 -0.021 0.000 0.281 178 W C 2.157 178.715 176.519 0.066 0.000 1.230 178 W CA 0.774 58.221 57.345 0.170 0.000 1.287 178 W CB -0.139 29.465 29.460 0.238 0.000 1.108 178 W HN 0.196 nan 8.180 nan 0.000 0.567 179 K N 0.815 121.290 120.400 0.124 0.000 2.057 179 K HA -0.203 4.104 4.320 -0.021 0.000 0.206 179 K C 2.114 178.671 176.600 -0.070 0.000 1.050 179 K CA 1.751 58.047 56.287 0.016 0.000 0.935 179 K CB -0.341 32.195 32.500 0.059 0.000 0.715 179 K HN 0.110 nan 8.250 nan 0.000 0.439 180 Q N -0.361 119.407 119.800 -0.054 0.000 2.291 180 Q HA -0.109 4.218 4.340 -0.021 0.000 0.205 180 Q C 1.877 177.802 176.000 -0.124 0.000 0.970 180 Q CA 1.223 56.981 55.803 -0.075 0.000 0.876 180 Q CB -0.019 28.684 28.738 -0.058 0.000 0.935 180 Q HN 0.321 nan 8.270 nan 0.000 0.455 181 M N -0.447 119.035 119.600 -0.196 0.000 2.319 181 M HA 0.047 4.514 4.480 -0.021 0.000 0.265 181 M C 0.593 176.701 176.300 -0.320 0.000 1.068 181 M CA 1.115 56.242 55.300 -0.290 0.000 1.118 181 M CB 0.290 32.592 32.600 -0.496 0.000 1.395 181 M HN 0.255 nan 8.290 nan 0.000 0.435 182 G N 2.272 110.886 108.800 -0.309 0.000 2.367 182 G HA2 -0.196 3.751 3.960 -0.021 0.000 0.295 182 G HA3 -0.196 3.751 3.960 -0.021 0.000 0.295 182 G C -0.578 174.149 174.900 -0.288 0.000 1.019 182 G CA 0.065 45.024 45.100 -0.234 0.000 1.224 182 G HN 0.498 nan 8.290 nan 0.000 0.510 183 E N -0.398 119.539 120.200 -0.438 0.000 2.248 183 E HA 0.317 4.654 4.350 -0.021 0.000 0.272 183 E C 1.418 177.948 176.600 -0.115 0.000 1.008 183 E CA -0.623 55.554 56.400 -0.371 0.000 0.856 183 E CB 0.967 30.213 29.700 -0.757 0.000 1.120 183 E HN 0.550 nan 8.360 nan 0.000 0.397 184 Q N 0.959 120.736 119.800 -0.039 0.000 1.967 184 Q HA -0.080 4.247 4.340 -0.021 0.000 0.202 184 Q C 0.362 176.410 176.000 0.081 0.000 0.985 184 Q CA 1.202 57.016 55.803 0.017 0.000 0.839 184 Q CB -0.016 28.733 28.738 0.019 0.000 0.906 184 Q HN 0.141 nan 8.270 nan 0.000 0.423 185 R N 1.912 122.496 120.500 0.141 0.000 2.539 185 R HA 0.174 4.502 4.340 -0.021 0.000 0.275 185 R C -0.288 176.226 176.300 0.357 0.000 1.077 185 R CA -0.042 56.168 56.100 0.183 0.000 1.097 185 R CB 0.427 30.817 30.300 0.150 0.000 1.018 185 R HN 0.240 nan 8.270 nan 0.000 0.483 186 E N 0.860 121.199 120.200 0.231 0.000 2.345 186 E HA 0.144 4.481 4.350 -0.021 0.000 0.259 186 E C -0.428 176.117 176.600 -0.093 0.000 1.117 186 E CA -0.753 55.803 56.400 0.259 0.000 0.913 186 E CB 0.408 30.175 29.700 0.112 0.000 1.057 186 E HN 0.207 nan 8.360 nan 0.000 0.432 187 L N 2.875 123.822 121.223 -0.460 0.000 2.456 187 L HA 0.034 4.361 4.340 -0.021 0.000 0.277 187 L C -0.237 176.347 176.870 -0.478 0.000 1.124 187 L CA 0.269 54.534 54.840 -0.959 0.000 0.880 187 L CB -0.099 41.406 42.059 -0.924 0.000 1.192 187 L HN 0.309 nan 8.230 nan 0.000 0.463 188 Q N 4.051 123.543 119.800 -0.513 0.000 2.443 188 Q HA 0.253 4.580 4.340 -0.021 0.000 0.232 188 Q C -0.440 175.394 176.000 -0.278 0.000 1.026 188 Q CA 0.067 55.629 55.803 -0.402 0.000 0.924 188 Q CB 1.045 29.323 28.738 -0.767 0.000 1.256 188 Q HN 0.700 nan 8.270 nan 0.000 0.519 189 E N -1.351 118.787 120.200 -0.103 0.000 2.363 189 E HA 0.599 4.936 4.350 -0.021 0.000 0.281 189 E C -1.238 175.431 176.600 0.114 0.000 0.953 189 E CA -0.353 56.040 56.400 -0.012 0.000 0.778 189 E CB 1.548 31.244 29.700 -0.005 0.000 1.220 189 E HN 0.718 nan 8.360 nan 0.000 0.431 190 G N 1.070 109.930 108.800 0.099 0.000 2.341 190 G HA2 0.260 4.207 3.960 -0.021 0.000 0.299 190 G HA3 0.260 4.207 3.960 -0.021 0.000 0.299 190 G C -1.260 173.675 174.900 0.059 0.000 1.274 190 G CA -0.572 44.599 45.100 0.119 0.000 0.853 190 G HN 0.362 nan 8.290 nan 0.000 0.493 191 T N 0.626 115.215 114.554 0.059 0.000 2.799 191 T HA 0.474 4.811 4.350 -0.021 0.000 0.286 191 T C -1.114 173.647 174.700 0.103 0.000 0.973 191 T CA 0.117 62.249 62.100 0.053 0.000 1.035 191 T CB 1.012 69.905 68.868 0.041 0.000 0.932 191 T HN 0.476 nan 8.240 nan 0.000 0.469 192 Y N 4.070 124.367 120.300 -0.005 0.000 2.341 192 Y HA 0.568 5.104 4.550 -0.022 0.000 0.340 192 Y C -0.364 175.560 175.900 0.041 0.000 0.997 192 Y CA -0.758 57.354 58.100 0.019 0.000 1.149 192 Y CB 0.777 39.238 38.460 0.001 0.000 1.171 192 Y HN 0.425 nan 8.280 nan 0.000 0.494 193 V N 9.155 128.836 119.914 -0.388 0.000 2.427 193 V HA 0.394 4.501 4.120 -0.021 0.000 0.286 193 V C -0.506 175.298 176.094 -0.483 0.000 1.034 193 V CA -0.789 61.347 62.300 -0.274 0.000 0.893 193 V CB 1.227 32.949 31.823 -0.168 0.000 0.982 193 V HN 0.957 nan 8.190 nan 0.000 0.452 194 M N 8.491 127.970 119.600 -0.201 0.000 2.264 194 M HA 0.719 5.187 4.480 -0.021 0.000 0.352 194 M C -1.174 175.080 176.300 -0.077 0.000 1.173 194 M CA -0.420 54.824 55.300 -0.093 0.000 1.075 194 M CB 1.467 34.107 32.600 0.068 0.000 1.621 194 M HN 0.649 nan 8.290 nan 0.000 0.457 195 V N 2.374 122.265 119.914 -0.039 0.000 2.962 195 V HA 0.798 4.906 4.120 -0.021 0.000 0.313 195 V C 0.422 176.535 176.094 0.033 0.000 1.099 195 V CA -0.218 62.074 62.300 -0.014 0.000 0.971 195 V CB 0.971 32.782 31.823 -0.020 0.000 1.028 195 V HN 1.009 nan 8.190 nan 0.000 0.430 196 A N 2.138 124.980 122.820 0.036 0.000 1.969 196 A HA 0.489 4.796 4.320 -0.021 0.000 0.218 196 A C 1.849 179.497 177.584 0.107 0.000 1.169 196 A CA 1.772 53.855 52.037 0.076 0.000 0.635 196 A CB -1.117 17.913 19.000 0.050 0.000 0.810 196 A HN 2.880 nan 8.150 nan 0.000 0.445 197 G N -0.761 108.050 108.800 0.018 0.000 2.598 197 G HA2 -0.240 3.707 3.960 -0.021 0.000 0.244 197 G HA3 -0.240 3.707 3.960 -0.021 0.000 0.244 197 G C -0.889 173.963 174.900 -0.080 0.000 1.302 197 G CA 0.171 45.220 45.100 -0.086 0.000 0.903 197 G HN 0.443 nan 8.290 nan 0.000 0.575 198 P HA 0.127 nan 4.420 nan 0.000 0.235 198 P C 1.148 178.115 177.300 -0.555 0.000 1.177 198 P CA 1.282 64.061 63.100 -0.536 0.000 0.785 198 P CB -0.207 31.106 31.700 -0.646 0.000 0.885 199 S N -0.057 115.433 115.700 -0.350 0.000 2.584 199 S HA 0.216 4.673 4.470 -0.021 0.000 0.270 199 S C 0.047 174.462 174.600 -0.307 0.000 1.346 199 S CA -0.523 57.486 58.200 -0.318 0.000 1.018 199 S CB -0.140 62.974 63.200 -0.143 0.000 0.899 199 S HN -0.134 nan 8.310 nan 0.000 0.542 200 F N 1.031 120.935 119.950 -0.076 0.000 2.380 200 F HA 0.397 4.912 4.527 -0.019 0.000 0.325 200 F C 1.050 176.821 175.800 -0.047 0.000 1.136 200 F CA -0.914 57.049 58.000 -0.061 0.000 1.171 200 F CB 0.231 39.201 39.000 -0.051 0.000 1.230 200 F HN 0.549 nan 8.300 nan 0.000 0.554 201 E N -0.126 120.189 120.200 0.193 0.000 2.404 201 E HA 0.218 4.555 4.350 -0.021 0.000 0.261 201 E C 0.216 176.845 176.600 0.049 0.000 1.074 201 E CA -0.188 56.259 56.400 0.077 0.000 0.917 201 E CB 0.135 29.858 29.700 0.039 0.000 0.965 201 E HN 0.588 nan 8.360 nan 0.000 0.433 202 T N -1.970 112.601 114.554 0.027 0.000 2.824 202 T HA 0.204 4.542 4.350 -0.021 0.000 0.277 202 T C 1.209 175.889 174.700 -0.033 0.000 0.975 202 T CA -0.793 61.317 62.100 0.016 0.000 0.966 202 T CB 0.707 69.602 68.868 0.045 0.000 1.054 202 T HN 0.116 nan 8.240 nan 0.000 0.533 203 V N 1.287 121.147 119.914 -0.091 0.000 2.295 203 V HA -0.096 4.011 4.120 -0.021 0.000 0.246 203 V C 3.156 179.177 176.094 -0.121 0.000 1.049 203 V CA 2.283 64.442 62.300 -0.234 0.000 1.024 203 V CB -1.663 29.730 31.823 -0.717 0.000 0.648 203 V HN 1.065 nan 8.190 nan 0.000 0.447 204 A N -0.427 122.398 122.820 0.008 0.000 1.940 204 A HA -0.267 4.040 4.320 -0.021 0.000 0.219 204 A C 2.164 179.758 177.584 0.016 0.000 1.176 204 A CA 2.029 54.099 52.037 0.056 0.000 0.631 204 A CB -0.471 18.593 19.000 0.108 0.000 0.814 204 A HN 0.640 nan 8.150 nan 0.000 0.446 205 E N -1.005 119.200 120.200 0.008 0.000 2.072 205 E HA -0.164 4.174 4.350 -0.021 0.000 0.191 205 E C 2.034 178.623 176.600 -0.018 0.000 0.985 205 E CA 1.240 57.641 56.400 0.002 0.000 0.801 205 E CB -0.339 29.366 29.700 0.008 0.000 0.750 205 E HN 0.670 nan 8.360 nan 0.000 0.452 206 C N 0.738 120.015 119.300 -0.038 0.000 2.425 206 C HA -0.063 4.385 4.460 -0.021 0.000 0.277 206 C C 2.489 177.445 174.990 -0.055 0.000 1.280 206 C CA 0.296 59.280 59.018 -0.056 0.000 1.744 206 C CB -0.777 26.915 27.740 -0.080 0.000 1.989 206 C HN 0.362 nan 8.230 nan 0.000 0.491 207 R N 0.528 120.998 120.500 -0.050 0.000 2.081 207 R HA -0.074 4.254 4.340 -0.021 0.000 0.235 207 R C 2.117 178.404 176.300 -0.022 0.000 1.131 207 R CA 1.030 57.108 56.100 -0.037 0.000 0.960 207 R CB -1.161 29.126 30.300 -0.022 0.000 0.856 207 R HN 0.443 nan 8.270 nan 0.000 0.436 208 V N 1.780 121.688 119.914 -0.011 0.000 2.261 208 V HA -0.229 3.878 4.120 -0.021 0.000 0.246 208 V C 2.531 178.621 176.094 -0.007 0.000 1.047 208 V CA 1.647 63.947 62.300 -0.000 0.000 1.015 208 V CB -0.514 31.316 31.823 0.010 0.000 0.642 208 V HN 0.221 nan 8.190 nan 0.000 0.446 209 L N -0.671 120.540 121.223 -0.019 0.000 2.127 209 L HA -0.264 4.063 4.340 -0.021 0.000 0.211 209 L C 2.625 179.470 176.870 -0.041 0.000 1.089 209 L CA 1.601 56.423 54.840 -0.030 0.000 0.757 209 L CB -0.646 41.383 42.059 -0.049 0.000 0.899 209 L HN 0.427 nan 8.230 nan 0.000 0.434 210 Q N 0.162 119.933 119.800 -0.049 0.000 2.016 210 Q HA -0.189 4.138 4.340 -0.021 0.000 0.200 210 Q C 2.271 178.247 176.000 -0.040 0.000 0.978 210 Q CA 1.383 57.150 55.803 -0.060 0.000 0.833 210 Q CB 0.031 28.729 28.738 -0.065 0.000 0.895 210 Q HN 0.447 nan 8.270 nan 0.000 0.427 211 K N 0.513 120.899 120.400 -0.024 0.000 2.103 211 K HA -0.137 4.170 4.320 -0.021 0.000 0.207 211 K C 1.933 178.532 176.600 -0.001 0.000 1.048 211 K CA 0.966 57.247 56.287 -0.011 0.000 0.930 211 K CB -0.154 32.344 32.500 -0.003 0.000 0.716 211 K HN 0.222 nan 8.250 nan 0.000 0.444 212 L N -0.207 121.019 121.223 0.005 0.000 2.456 212 L HA -0.034 4.293 4.340 -0.021 0.000 0.224 212 L C 1.171 178.053 176.870 0.020 0.000 1.148 212 L CA 0.784 55.639 54.840 0.026 0.000 0.825 212 L CB -0.436 41.649 42.059 0.043 0.000 0.937 212 L HN 0.537 nan 8.230 nan 0.000 0.450 213 G N -0.164 108.633 108.800 -0.004 0.000 2.130 213 G HA2 -0.179 3.768 3.960 -0.021 0.000 0.216 213 G HA3 -0.179 3.768 3.960 -0.021 0.000 0.216 213 G C 0.219 175.106 174.900 -0.022 0.000 0.999 213 G CA -0.070 45.023 45.100 -0.011 0.000 0.686 213 G HN 0.487 nan 8.290 nan 0.000 0.515 214 A N -0.415 122.383 122.820 -0.037 0.000 2.302 214 A HA 0.703 5.011 4.320 -0.021 0.000 0.285 214 A C 0.906 178.429 177.584 -0.101 0.000 1.105 214 A CA 0.368 52.374 52.037 -0.052 0.000 0.816 214 A CB 0.635 19.595 19.000 -0.066 0.000 1.067 214 A HN 0.135 nan 8.150 nan 0.000 0.489 215 D N 0.010 120.352 120.400 -0.096 0.000 2.422 215 D HA 0.332 4.960 4.640 -0.021 0.000 0.218 215 D C 0.435 176.654 176.300 -0.135 0.000 1.047 215 D CA 1.267 55.143 54.000 -0.207 0.000 0.885 215 D CB 0.650 41.366 40.800 -0.139 0.000 1.035 215 D HN 0.661 nan 8.370 nan 0.000 0.502 216 A N 0.712 123.524 122.820 -0.014 0.000 2.515 216 A HA 0.586 4.894 4.320 -0.021 0.000 0.298 216 A C -1.362 176.104 177.584 -0.197 0.000 1.059 216 A CA -0.587 51.460 52.037 0.017 0.000 0.698 216 A CB 2.507 21.634 19.000 0.211 0.000 1.289 216 A HN -0.063 nan 8.150 nan 0.000 0.404 217 V N 1.255 121.051 119.914 -0.197 0.000 2.656 217 V HA 0.921 5.028 4.120 -0.021 0.000 0.307 217 V C 0.155 176.109 176.094 -0.233 0.000 1.051 217 V CA 0.716 62.820 62.300 -0.327 0.000 0.893 217 V CB 1.686 33.414 31.823 -0.158 0.000 0.999 217 V HN 1.801 nan 8.190 nan 0.000 0.426 218 G N 5.098 113.684 108.800 -0.357 0.000 2.687 218 G HA2 0.510 4.457 3.960 -0.021 0.000 0.291 218 G HA3 0.510 4.457 3.960 -0.021 0.000 0.291 218 G C -0.610 174.368 174.900 0.129 0.000 1.420 218 G CA -0.505 44.635 45.100 0.067 0.000 0.796 218 G HN 0.891 nan 8.290 nan 0.000 0.485 219 M N 0.864 120.619 119.600 0.257 0.000 2.876 219 M HA 0.410 4.878 4.480 -0.021 0.000 0.367 219 M C 0.196 176.681 176.300 0.308 0.000 1.242 219 M CA -0.599 54.857 55.300 0.259 0.000 0.889 219 M CB 0.115 32.891 32.600 0.294 0.000 1.353 219 M HN 0.544 nan 8.290 nan 0.000 0.511 220 S N -1.586 114.300 115.700 0.309 0.000 3.070 220 S HA 0.693 5.151 4.470 -0.021 0.000 0.320 220 S C 0.535 175.175 174.600 0.068 0.000 1.215 220 S CA 0.419 58.718 58.200 0.165 0.000 0.956 220 S CB 1.628 64.921 63.200 0.154 0.000 1.337 220 S HN 0.371 nan 8.310 nan 0.000 0.639 221 T N 0.314 114.824 114.554 -0.073 0.000 12.724 221 T HA -0.287 4.050 4.350 -0.021 0.000 0.418 221 T C 1.416 176.046 174.700 -0.117 0.000 1.446 221 T CA 1.821 63.825 62.100 -0.160 0.000 2.382 221 T CB -2.329 66.310 68.868 -0.383 0.000 2.829 221 T HN 1.075 nan 8.240 nan 0.000 0.744 222 V N 3.168 123.022 119.914 -0.101 0.000 2.317 222 V HA -0.192 3.915 4.120 -0.021 0.000 0.251 222 V C -0.168 175.842 176.094 -0.140 0.000 1.065 222 V CA 2.861 65.045 62.300 -0.194 0.000 1.049 222 V CB -1.643 29.966 31.823 -0.356 0.000 0.651 222 V HN 0.469 nan 8.190 nan 0.000 0.450 223 P HA -0.102 nan 4.420 nan 0.000 0.215 223 P C 1.559 178.809 177.300 -0.084 0.000 1.157 223 P CA 1.235 64.282 63.100 -0.087 0.000 0.863 223 P CB 0.012 31.663 31.700 -0.081 0.000 0.787 224 E N -0.613 119.531 120.200 -0.093 0.000 2.085 224 E HA -0.129 4.209 4.350 -0.021 0.000 0.194 224 E C 2.019 178.573 176.600 -0.077 0.000 0.994 224 E CA 1.002 57.347 56.400 -0.092 0.000 0.801 224 E CB -1.217 28.427 29.700 -0.094 0.000 0.743 224 E HN -0.027 nan 8.360 nan 0.000 0.453 225 V N 0.885 120.757 119.914 -0.070 0.000 2.332 225 V HA -0.266 3.842 4.120 -0.021 0.000 0.248 225 V C 2.140 178.202 176.094 -0.054 0.000 1.055 225 V CA 1.673 63.925 62.300 -0.079 0.000 1.038 225 V CB -0.415 31.377 31.823 -0.053 0.000 0.651 225 V HN 0.285 nan 8.190 nan 0.000 0.450 226 I N -0.455 120.106 120.570 -0.014 0.000 2.226 226 I HA -0.191 3.966 4.170 -0.021 0.000 0.245 226 I C 2.323 178.430 176.117 -0.016 0.000 1.100 226 I CA 1.181 62.485 61.300 0.006 0.000 1.374 226 I CB -0.376 37.628 38.000 0.005 0.000 1.057 226 I HN 0.155 nan 8.210 nan 0.000 0.413 227 V N 0.965 120.845 119.914 -0.056 0.000 2.427 227 V HA -0.240 3.868 4.120 -0.021 0.000 0.248 227 V C 2.702 178.757 176.094 -0.065 0.000 1.051 227 V CA 1.786 64.038 62.300 -0.080 0.000 1.048 227 V CB -0.996 30.742 31.823 -0.142 0.000 0.666 227 V HN 0.463 nan 8.190 nan 0.000 0.456 228 A N 0.348 123.128 122.820 -0.068 0.000 1.851 228 A HA -0.218 4.089 4.320 -0.021 0.000 0.216 228 A C 2.350 179.900 177.584 -0.057 0.000 1.195 228 A CA 1.711 53.712 52.037 -0.060 0.000 0.622 228 A CB -0.545 18.426 19.000 -0.048 0.000 0.831 228 A HN 0.381 nan 8.150 nan 0.000 0.444 229 R N -0.629 119.843 120.500 -0.047 0.000 2.117 229 R HA -0.167 4.160 4.340 -0.021 0.000 0.243 229 R C 2.098 178.394 176.300 -0.007 0.000 1.143 229 R CA 1.637 57.715 56.100 -0.036 0.000 0.968 229 R CB -1.323 28.954 30.300 -0.039 0.000 0.863 229 R HN 0.868 nan 8.270 nan 0.000 0.444 230 H N -0.523 118.495 119.070 -0.086 0.000 2.456 230 H HA -0.077 4.467 4.556 -0.020 0.000 0.296 230 H C 1.514 176.776 175.328 -0.109 0.000 1.079 230 H CA 1.337 57.336 56.048 -0.081 0.000 1.322 230 H CB 0.306 30.013 29.762 -0.092 0.000 1.388 230 H HN 0.143 nan 8.280 nan 0.000 0.538 231 C N -0.540 118.645 119.300 -0.192 0.000 2.485 231 C HA 0.174 4.622 4.460 -0.021 0.000 0.278 231 C C 2.007 176.826 174.990 -0.286 0.000 1.356 231 C CA 1.075 59.875 59.018 -0.364 0.000 1.747 231 C CB -0.151 27.342 27.740 -0.412 0.000 2.001 231 C HN 0.901 nan 8.230 nan 0.000 0.501 232 G N -1.004 107.709 108.800 -0.145 0.000 2.205 232 G HA2 -0.115 3.832 3.960 -0.021 0.000 0.180 232 G HA3 -0.115 3.832 3.960 -0.021 0.000 0.180 232 G C -0.003 174.886 174.900 -0.018 0.000 1.004 232 G CA -0.514 44.546 45.100 -0.067 0.000 0.670 232 G HN 0.271 nan 8.290 nan 0.000 0.496 233 L N 1.066 122.276 121.223 -0.022 0.000 2.483 233 L HA 0.282 4.609 4.340 -0.021 0.000 0.276 233 L C 1.306 178.181 176.870 0.008 0.000 1.213 233 L CA 0.134 54.984 54.840 0.016 0.000 0.843 233 L CB 0.606 42.676 42.059 0.019 0.000 1.107 233 L HN 0.437 nan 8.230 nan 0.000 0.487 234 R N 1.810 122.328 120.500 0.029 0.000 2.340 234 R HA 0.466 4.793 4.340 -0.021 0.000 0.300 234 R C -1.309 175.018 176.300 0.046 0.000 1.069 234 R CA -0.418 55.704 56.100 0.037 0.000 0.984 234 R CB 0.929 31.261 30.300 0.053 0.000 1.003 234 R HN 0.405 nan 8.270 nan 0.000 0.459 235 V N 6.159 126.094 119.914 0.035 0.000 2.487 235 V HA 0.498 4.605 4.120 -0.021 0.000 0.298 235 V C -0.950 175.248 176.094 0.173 0.000 1.028 235 V CA -0.672 61.644 62.300 0.027 0.000 0.860 235 V CB 1.293 33.022 31.823 -0.158 0.000 0.991 235 V HN 0.715 nan 8.190 nan 0.000 0.427 236 F N 3.397 123.399 119.950 0.088 0.000 2.591 236 F HA 0.952 5.466 4.527 -0.020 0.000 0.309 236 F C -0.072 175.853 175.800 0.208 0.000 1.098 236 F CA -0.292 57.820 58.000 0.188 0.000 0.937 236 F CB 2.129 41.224 39.000 0.159 0.000 1.250 236 F HN 0.736 nan 8.300 nan 0.000 0.447 237 G N 3.428 111.778 108.800 -0.751 0.000 2.576 237 G HA2 0.633 4.580 3.960 -0.021 0.000 0.290 237 G HA3 0.633 4.580 3.960 -0.021 0.000 0.290 237 G C -2.228 172.417 174.900 -0.424 0.000 1.442 237 G CA -0.428 44.232 45.100 -0.734 0.000 0.792 237 G HN 1.130 nan 8.290 nan 0.000 0.491 238 F N -1.410 118.288 119.950 -0.421 0.000 2.711 238 F HA 0.887 5.402 4.527 -0.020 0.000 0.313 238 F C -0.478 175.202 175.800 -0.200 0.000 1.141 238 F CA -1.384 56.449 58.000 -0.279 0.000 0.941 238 F CB 1.476 40.316 39.000 -0.267 0.000 1.349 238 F HN 0.489 nan 8.300 nan 0.000 0.464 239 S N 1.375 117.122 115.700 0.078 0.000 2.536 239 S HA 0.696 5.153 4.470 -0.021 0.000 0.298 239 S C -1.609 173.058 174.600 0.111 0.000 1.083 239 S CA -0.610 57.621 58.200 0.052 0.000 0.995 239 S CB 1.866 65.145 63.200 0.132 0.000 1.058 239 S HN 0.813 nan 8.310 nan 0.000 0.488 240 L N 3.667 124.945 121.223 0.092 0.000 2.276 240 L HA 0.514 4.841 4.340 -0.021 0.000 0.286 240 L C -0.908 175.992 176.870 0.051 0.000 1.024 240 L CA -0.505 54.374 54.840 0.066 0.000 0.826 240 L CB 0.264 42.377 42.059 0.090 0.000 1.211 240 L HN 0.504 nan 8.230 nan 0.000 0.422 241 I N 5.414 125.993 120.570 0.015 0.000 2.573 241 I HA 0.024 4.181 4.170 -0.021 0.000 0.295 241 I C 1.516 177.655 176.117 0.036 0.000 1.141 241 I CA 0.420 61.750 61.300 0.050 0.000 1.364 241 I CB -0.307 37.727 38.000 0.057 0.000 1.447 241 I HN 0.796 nan 8.210 nan 0.000 0.571 242 T N 2.099 116.678 114.554 0.042 0.000 3.100 242 T HA 0.088 4.426 4.350 -0.021 0.000 0.253 242 T C 0.560 175.259 174.700 -0.003 0.000 1.118 242 T CA -0.141 61.973 62.100 0.023 0.000 1.058 242 T CB -0.107 68.782 68.868 0.035 0.000 0.953 242 T HN 0.691 nan 8.240 nan 0.000 0.515 243 N N -0.302 118.396 118.700 -0.004 0.000 3.521 243 N HA 0.133 4.860 4.740 -0.021 0.000 0.228 243 N C -2.145 173.350 175.510 -0.025 0.000 1.328 243 N CA -0.856 52.172 53.050 -0.036 0.000 0.907 243 N CB 1.187 39.615 38.487 -0.098 0.000 1.487 243 N HN 0.080 nan 8.380 nan 0.000 0.503 244 K N 1.172 121.550 120.400 -0.037 0.000 2.264 244 K HA 0.326 4.633 4.320 -0.021 0.000 0.277 244 K C 0.426 176.982 176.600 -0.074 0.000 1.067 244 K CA -0.836 55.430 56.287 -0.034 0.000 0.900 244 K CB 1.590 34.074 32.500 -0.025 0.000 1.124 244 K HN 0.486 nan 8.250 nan 0.000 0.469 245 V N 1.613 121.478 119.914 -0.081 0.000 2.788 245 V HA 0.070 4.178 4.120 -0.021 0.000 0.307 245 V C 0.491 176.523 176.094 -0.104 0.000 1.069 245 V CA -0.563 61.675 62.300 -0.104 0.000 1.173 245 V CB 0.048 31.820 31.823 -0.085 0.000 0.925 245 V HN 0.475 nan 8.190 nan 0.000 0.492 246 I N 6.469 126.970 120.570 -0.116 0.000 2.587 246 I HA 0.117 4.274 4.170 -0.021 0.000 0.284 246 I C 0.893 176.920 176.117 -0.151 0.000 1.134 246 I CA 0.303 61.529 61.300 -0.124 0.000 1.410 246 I CB 0.815 38.740 38.000 -0.125 0.000 1.392 246 I HN 0.765 nan 8.210 nan 0.000 0.545 247 M N 4.082 123.592 119.600 -0.150 0.000 2.313 247 M HA 0.149 4.617 4.480 -0.021 0.000 0.273 247 M C 0.183 176.353 176.300 -0.217 0.000 1.049 247 M CA 0.198 55.398 55.300 -0.167 0.000 1.004 247 M CB -0.243 32.288 32.600 -0.114 0.000 1.461 247 M HN 0.559 nan 8.290 nan 0.000 0.514 248 D N -1.311 118.954 120.400 -0.226 0.000 2.547 248 D HA 0.188 4.816 4.640 -0.021 0.000 0.231 248 D C -0.248 175.889 176.300 -0.270 0.000 1.099 248 D CA -0.487 53.387 54.000 -0.210 0.000 0.901 248 D CB 1.084 41.840 40.800 -0.072 0.000 1.478 248 D HN 0.019 nan 8.370 nan 0.000 0.471 249 Y N -0.016 120.277 120.300 -0.010 0.000 2.523 249 Y HA 0.038 4.575 4.550 -0.021 0.000 0.279 249 Y C 1.850 177.745 175.900 -0.008 0.000 1.139 249 Y CA 0.321 58.416 58.100 -0.008 0.000 1.296 249 Y CB 0.312 38.768 38.460 -0.006 0.000 1.045 249 Y HN 0.363 nan 8.280 nan 0.000 0.538 250 E N 0.114 120.376 120.200 0.102 0.000 2.152 250 E HA -0.076 4.261 4.350 -0.021 0.000 0.192 250 E C 1.129 177.747 176.600 0.029 0.000 0.983 250 E CA 0.412 56.849 56.400 0.061 0.000 0.818 250 E CB -0.208 29.516 29.700 0.041 0.000 0.758 250 E HN 0.053 nan 8.360 nan 0.000 0.467 251 S N -0.116 115.585 115.700 0.003 0.000 2.558 251 S HA -0.023 4.434 4.470 -0.021 0.000 0.287 251 S C 0.505 175.103 174.600 -0.003 0.000 1.321 251 S CA 0.043 58.235 58.200 -0.013 0.000 1.048 251 S CB 0.220 63.395 63.200 -0.041 0.000 0.844 251 S HN 0.233 nan 8.310 nan 0.000 0.512 252 L N 3.161 124.380 121.223 -0.007 0.000 3.110 252 L HA 0.409 4.736 4.340 -0.021 0.000 0.266 252 L C 0.359 177.223 176.870 -0.011 0.000 1.257 252 L CA -0.010 54.829 54.840 -0.002 0.000 1.038 252 L CB 0.124 42.184 42.059 0.003 0.000 1.395 252 L HN 0.626 nan 8.230 nan 0.000 0.566 253 E N 0.923 121.108 120.200 -0.024 0.000 2.227 253 E HA 0.491 4.828 4.350 -0.021 0.000 0.268 253 E C -0.813 175.759 176.600 -0.048 0.000 0.907 253 E CA -0.685 55.694 56.400 -0.034 0.000 0.786 253 E CB 2.536 32.211 29.700 -0.042 0.000 1.191 253 E HN 0.068 nan 8.360 nan 0.000 0.411 254 K N 0.649 121.018 120.400 -0.051 0.000 2.259 254 K HA 0.568 4.875 4.320 -0.021 0.000 0.249 254 K C -0.829 175.693 176.600 -0.131 0.000 0.942 254 K CA -0.802 55.446 56.287 -0.064 0.000 0.816 254 K CB 2.017 34.506 32.500 -0.018 0.000 1.155 254 K HN 0.490 nan 8.250 nan 0.000 0.428 255 A N 2.353 125.030 122.820 -0.237 0.000 2.450 255 A HA 0.267 4.574 4.320 -0.021 0.000 0.255 255 A C -0.546 176.765 177.584 -0.454 0.000 1.096 255 A CA -0.228 51.485 52.037 -0.540 0.000 0.778 255 A CB -0.547 17.836 19.000 -1.029 0.000 1.031 255 A HN 0.888 nan 8.150 nan 0.000 0.494 256 N N -0.174 118.344 118.700 -0.302 0.000 2.277 256 N HA 0.309 5.037 4.740 -0.021 0.000 0.286 256 N C -0.102 175.509 175.510 0.169 0.000 1.140 256 N CA -0.738 52.348 53.050 0.060 0.000 0.799 256 N CB 0.790 39.309 38.487 0.053 0.000 1.596 256 N HN 0.500 nan 8.380 nan 0.000 0.473 257 H N 0.265 119.469 119.070 0.224 0.000 2.489 257 H HA -0.032 4.512 4.556 -0.020 0.000 0.295 257 H C 0.840 176.217 175.328 0.081 0.000 1.082 257 H CA 1.764 57.913 56.048 0.168 0.000 1.295 257 H CB 0.372 30.204 29.762 0.117 0.000 1.380 257 H HN 0.595 nan 8.280 nan 0.000 0.548 258 E N 0.637 120.857 120.200 0.032 0.000 2.007 258 E HA -0.182 4.155 4.350 -0.021 0.000 0.194 258 E C 2.128 178.688 176.600 -0.067 0.000 0.999 258 E CA 0.985 57.356 56.400 -0.048 0.000 0.811 258 E CB -0.375 29.324 29.700 -0.002 0.000 0.762 258 E HN 0.585 nan 8.360 nan 0.000 0.450 259 E N 1.075 121.252 120.200 -0.038 0.000 2.058 259 E HA -0.146 4.191 4.350 -0.021 0.000 0.194 259 E C 2.282 178.857 176.600 -0.041 0.000 0.997 259 E CA 0.992 57.366 56.400 -0.043 0.000 0.801 259 E CB -0.020 29.647 29.700 -0.056 0.000 0.746 259 E HN 0.032 nan 8.360 nan 0.000 0.450 260 V N 1.505 121.402 119.914 -0.028 0.000 2.287 260 V HA -0.286 3.821 4.120 -0.021 0.000 0.248 260 V C 2.675 178.754 176.094 -0.024 0.000 1.053 260 V CA 1.696 64.000 62.300 0.006 0.000 1.027 260 V CB -0.561 31.328 31.823 0.110 0.000 0.646 260 V HN 0.258 nan 8.190 nan 0.000 0.447 261 L N -0.097 121.058 121.223 -0.113 0.000 2.093 261 L HA -0.120 4.208 4.340 -0.021 0.000 0.208 261 L C 2.725 179.560 176.870 -0.058 0.000 1.085 261 L CA 1.413 56.179 54.840 -0.122 0.000 0.755 261 L CB -0.796 41.115 42.059 -0.248 0.000 0.904 261 L HN 0.356 nan 8.230 nan 0.000 0.435 262 A N 0.173 122.960 122.820 -0.054 0.000 1.877 262 A HA -0.161 4.147 4.320 -0.021 0.000 0.216 262 A C 2.542 180.120 177.584 -0.011 0.000 1.186 262 A CA 1.718 53.738 52.037 -0.028 0.000 0.620 262 A CB -0.723 18.261 19.000 -0.027 0.000 0.822 262 A HN 0.382 nan 8.150 nan 0.000 0.443 263 A N -0.559 122.257 122.820 -0.008 0.000 1.933 263 A HA 0.124 4.431 4.320 -0.021 0.000 0.218 263 A C 2.365 179.960 177.584 0.019 0.000 1.175 263 A CA 1.884 53.924 52.037 0.006 0.000 0.628 263 A CB -1.284 17.720 19.000 0.007 0.000 0.814 263 A HN 0.737 nan 8.150 nan 0.000 0.444 264 G N -0.227 108.584 108.800 0.019 0.000 2.422 264 G HA2 -0.209 3.738 3.960 -0.021 0.000 0.218 264 G HA3 -0.209 3.738 3.960 -0.021 0.000 0.218 264 G C 1.587 176.506 174.900 0.032 0.000 1.140 264 G CA 1.381 46.502 45.100 0.034 0.000 0.775 264 G HN 0.570 nan 8.290 nan 0.000 0.545 265 K N 0.347 120.757 120.400 0.017 0.000 2.025 265 K HA -0.034 4.274 4.320 -0.021 0.000 0.207 265 K C 2.512 179.125 176.600 0.022 0.000 1.049 265 K CA 1.503 57.800 56.287 0.016 0.000 0.933 265 K CB -0.323 32.179 32.500 0.004 0.000 0.714 265 K HN 0.272 nan 8.250 nan 0.000 0.438 266 Q N -0.205 119.607 119.800 0.020 0.000 2.020 266 Q HA 0.177 4.504 4.340 -0.021 0.000 0.198 266 Q C 1.830 177.850 176.000 0.033 0.000 0.974 266 Q CA 1.754 57.570 55.803 0.022 0.000 0.829 266 Q CB -0.353 28.395 28.738 0.017 0.000 0.894 266 Q HN 0.417 nan 8.270 nan 0.000 0.433 267 A N 0.462 123.305 122.820 0.038 0.000 2.258 267 A HA 0.254 4.561 4.320 -0.021 0.000 0.206 267 A C 1.654 179.278 177.584 0.068 0.000 1.222 267 A CA 0.786 52.854 52.037 0.052 0.000 0.822 267 A CB -0.878 18.151 19.000 0.048 0.000 0.804 267 A HN 0.342 nan 8.150 nan 0.000 0.483 268 A N 0.888 123.744 122.820 0.060 0.000 2.021 268 A HA -0.233 4.074 4.320 -0.021 0.000 0.206 268 A C 2.012 179.647 177.584 0.086 0.000 1.210 268 A CA 2.036 54.115 52.037 0.070 0.000 0.733 268 A CB -1.009 18.023 19.000 0.053 0.000 0.839 268 A HN 0.648 nan 8.150 nan 0.000 0.495 269 Q N 0.237 120.080 119.800 0.071 0.000 2.344 269 Q HA -0.236 4.091 4.340 -0.021 0.000 0.212 269 Q C 1.584 177.641 176.000 0.095 0.000 0.991 269 Q CA 2.276 58.125 55.803 0.076 0.000 0.897 269 Q CB -0.648 28.123 28.738 0.054 0.000 0.915 269 Q HN 0.780 nan 8.270 nan 0.000 0.438 270 K N 0.110 120.569 120.400 0.099 0.000 2.026 270 K HA -0.128 4.180 4.320 -0.021 0.000 0.208 270 K C 1.590 178.298 176.600 0.179 0.000 1.048 270 K CA 1.185 57.546 56.287 0.123 0.000 0.929 270 K CB -0.056 32.518 32.500 0.123 0.000 0.713 270 K HN 0.231 nan 8.250 nan 0.000 0.439 271 L N 1.722 123.048 121.223 0.171 0.000 2.056 271 L HA -0.139 4.188 4.340 -0.021 0.000 0.207 271 L C 2.096 179.137 176.870 0.284 0.000 1.078 271 L CA 1.681 56.654 54.840 0.223 0.000 0.749 271 L CB -0.527 41.711 42.059 0.298 0.000 0.901 271 L HN 0.225 nan 8.230 nan 0.000 0.433 272 E N -0.695 119.631 120.200 0.210 0.000 2.130 272 E HA -0.295 4.042 4.350 -0.021 0.000 0.196 272 E C 2.151 178.852 176.600 0.168 0.000 0.998 272 E CA 1.420 57.927 56.400 0.178 0.000 0.806 272 E CB -0.199 29.573 29.700 0.120 0.000 0.738 272 E HN 0.626 nan 8.360 nan 0.000 0.459 273 Q N 0.051 119.947 119.800 0.161 0.000 2.016 273 Q HA -0.154 4.173 4.340 -0.021 0.000 0.200 273 Q C 2.092 178.187 176.000 0.159 0.000 0.978 273 Q CA 1.283 57.162 55.803 0.127 0.000 0.833 273 Q CB -0.331 28.466 28.738 0.100 0.000 0.895 273 Q HN 0.236 nan 8.270 nan 0.000 0.427 274 F N 1.207 121.205 119.950 0.080 0.000 2.091 274 F HA -0.280 4.235 4.527 -0.021 0.000 0.299 274 F C 2.017 177.877 175.800 0.101 0.000 1.103 274 F CA 1.331 59.382 58.000 0.085 0.000 1.228 274 F CB -0.118 38.920 39.000 0.064 0.000 0.984 274 F HN -0.171 nan 8.300 nan 0.000 0.477 275 V N -1.023 119.100 119.914 0.348 0.000 2.307 275 V HA -0.267 3.840 4.120 -0.021 0.000 0.245 275 V C 2.568 178.741 176.094 0.132 0.000 1.045 275 V CA 1.897 64.386 62.300 0.314 0.000 1.024 275 V CB -0.956 31.102 31.823 0.391 0.000 0.651 275 V HN 0.487 nan 8.190 nan 0.000 0.449 276 S N -0.144 115.620 115.700 0.107 0.000 2.359 276 S HA -0.170 4.287 4.470 -0.021 0.000 0.224 276 S C 1.919 176.522 174.600 0.005 0.000 1.035 276 S CA 1.904 60.139 58.200 0.058 0.000 1.018 276 S CB -0.371 62.864 63.200 0.059 0.000 0.876 276 S HN 0.519 nan 8.310 nan 0.000 0.448 277 I N 1.250 121.799 120.570 -0.035 0.000 2.252 277 I HA -0.101 4.057 4.170 -0.021 0.000 0.245 277 I C 2.293 178.324 176.117 -0.145 0.000 1.102 277 I CA 0.593 61.840 61.300 -0.088 0.000 1.385 277 I CB -0.340 37.591 38.000 -0.115 0.000 1.064 277 I HN 0.316 nan 8.210 nan 0.000 0.414 278 L N 0.651 121.739 121.223 -0.225 0.000 2.187 278 L HA -0.205 4.123 4.340 -0.021 0.000 0.213 278 L C 2.524 179.309 176.870 -0.142 0.000 1.100 278 L CA 1.807 56.481 54.840 -0.277 0.000 0.765 278 L CB -0.688 41.165 42.059 -0.342 0.000 0.904 278 L HN 0.305 nan 8.230 nan 0.000 0.437 279 M N -0.821 118.745 119.600 -0.056 0.000 2.144 279 M HA -0.200 4.267 4.480 -0.021 0.000 0.260 279 M C 2.356 178.639 176.300 -0.029 0.000 1.067 279 M CA 1.777 57.069 55.300 -0.014 0.000 1.095 279 M CB -1.376 31.236 32.600 0.021 0.000 1.365 279 M HN 0.306 nan 8.290 nan 0.000 0.406 280 A N -0.480 122.313 122.820 -0.046 0.000 1.969 280 A HA -0.083 4.225 4.320 -0.021 0.000 0.218 280 A C 2.379 179.930 177.584 -0.056 0.000 1.169 280 A CA 1.843 53.856 52.037 -0.041 0.000 0.635 280 A CB -0.636 18.337 19.000 -0.046 0.000 0.810 280 A HN 0.509 nan 8.150 nan 0.000 0.445 281 S N -0.424 115.221 115.700 -0.092 0.000 2.481 281 S HA 0.128 4.585 4.470 -0.021 0.000 0.231 281 S C 0.676 175.224 174.600 -0.086 0.000 0.996 281 S CA 0.146 58.283 58.200 -0.105 0.000 0.942 281 S CB -0.333 62.766 63.200 -0.169 0.000 0.768 281 S HN 0.504 nan 8.310 nan 0.000 0.520 282 I N 2.881 123.410 120.570 -0.068 0.000 2.416 282 I HA 0.179 4.336 4.170 -0.021 0.000 0.288 282 I C -2.010 174.098 176.117 -0.014 0.000 1.051 282 I CA -2.297 58.980 61.300 -0.038 0.000 1.375 282 I CB 0.762 38.756 38.000 -0.011 0.000 1.407 282 I HN -0.037 nan 8.210 nan 0.000 0.516 283 P HA 0.192 nan 4.420 nan 0.000 0.293 283 P C -1.035 176.274 177.300 0.015 0.000 1.285 283 P CA 0.083 63.184 63.100 0.003 0.000 0.775 283 P CB 0.410 32.114 31.700 0.005 0.000 1.351 284 L N 0.000 121.235 121.223 0.019 0.000 2.949 284 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 284 L CA 0.000 54.856 54.840 0.028 0.000 0.813 284 L CB 0.000 42.078 42.059 0.032 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502