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 1hda_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.268 176.300 -0.053 0.000 1.140 2 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 2 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 3 L N 1.833 123.018 121.223 -0.063 0.000 2.375 3 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 3 L C 0.748 177.583 176.870 -0.059 0.000 1.107 3 L CA -0.437 54.360 54.840 -0.072 0.000 0.806 3 L CB 1.354 43.356 42.059 -0.095 0.000 1.146 3 L HN 0.247 nan 8.230 nan 0.000 0.447 4 T N -1.031 113.490 114.554 -0.056 0.000 2.849 4 T HA 0.336 4.685 4.350 -0.001 0.000 0.284 4 T C 1.187 175.860 174.700 -0.046 0.000 1.004 4 T CA -0.180 61.893 62.100 -0.045 0.000 1.021 4 T CB 1.525 70.369 68.868 -0.040 0.000 1.013 4 T HN 0.649 nan 8.240 nan 0.000 0.527 5 A N 0.199 122.998 122.820 -0.036 0.000 1.948 5 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 5 A C 2.280 179.845 177.584 -0.032 0.000 1.177 5 A CA 2.098 54.116 52.037 -0.032 0.000 0.636 5 A CB -1.137 17.849 19.000 -0.024 0.000 0.815 5 A HN 1.041 nan 8.150 nan 0.000 0.449 6 E N -0.267 119.914 120.200 -0.032 0.000 2.072 6 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 6 E C 1.894 178.470 176.600 -0.041 0.000 0.985 6 E CA 1.216 57.598 56.400 -0.030 0.000 0.801 6 E CB -0.135 29.548 29.700 -0.028 0.000 0.750 6 E HN 0.768 nan 8.360 nan 0.000 0.452 7 E N 0.669 120.834 120.200 -0.058 0.000 2.072 7 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 7 E C 2.139 178.677 176.600 -0.103 0.000 0.985 7 E CA 0.776 57.123 56.400 -0.087 0.000 0.801 7 E CB -0.066 29.575 29.700 -0.099 0.000 0.750 7 E HN 0.132 nan 8.360 nan 0.000 0.452 8 K N 1.048 121.398 120.400 -0.084 0.000 2.002 8 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 8 K C 2.220 178.792 176.600 -0.046 0.000 1.048 8 K CA 1.284 57.524 56.287 -0.080 0.000 0.930 8 K CB -0.148 32.314 32.500 -0.064 0.000 0.714 8 K HN 0.074 nan 8.250 nan 0.000 0.438 9 A N 1.135 123.939 122.820 -0.027 0.000 1.883 9 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 9 A C 2.353 179.950 177.584 0.023 0.000 1.186 9 A CA 2.126 54.164 52.037 0.001 0.000 0.624 9 A CB -0.877 18.124 19.000 0.001 0.000 0.822 9 A HN 0.515 nan 8.150 nan 0.000 0.444 10 A N -0.995 121.827 122.820 0.004 0.000 1.933 10 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 10 A C 2.239 179.867 177.584 0.074 0.000 1.175 10 A CA 1.786 53.841 52.037 0.030 0.000 0.628 10 A CB -0.750 18.240 19.000 -0.015 0.000 0.814 10 A HN 0.390 nan 8.150 nan 0.000 0.444 11 V N -0.788 119.118 119.914 -0.013 0.000 2.488 11 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 11 V C 2.719 178.936 176.094 0.206 0.000 1.046 11 V CA 2.322 64.591 62.300 -0.052 0.000 1.053 11 V CB -0.710 30.873 31.823 -0.400 0.000 0.679 11 V HN 0.599 nan 8.190 nan 0.000 0.458 12 T N 0.363 114.994 114.554 0.128 0.000 2.746 12 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 12 T C 2.023 176.864 174.700 0.236 0.000 1.039 12 T CA 1.603 63.810 62.100 0.178 0.000 1.142 12 T CB -0.356 68.559 68.868 0.078 0.000 0.866 12 T HN 0.547 nan 8.240 nan 0.000 0.444 13 A N 0.715 123.649 122.820 0.190 0.000 1.933 13 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 13 A C 2.014 179.726 177.584 0.214 0.000 1.175 13 A CA 1.263 53.400 52.037 0.168 0.000 0.628 13 A CB -0.879 18.200 19.000 0.131 0.000 0.814 13 A HN 0.520 nan 8.150 nan 0.000 0.444 14 F N -1.100 118.957 119.950 0.179 0.000 2.206 14 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 14 F C 2.136 178.044 175.800 0.181 0.000 1.090 14 F CA 1.331 59.435 58.000 0.175 0.000 1.323 14 F CB -0.265 38.902 39.000 0.279 0.000 1.028 14 F HN 0.518 nan 8.300 nan 0.000 0.492 15 W N 1.548 123.009 121.300 0.269 0.000 2.342 15 W HA -0.150 4.510 4.660 -0.001 0.000 0.297 15 W C 1.879 178.391 176.519 -0.011 0.000 1.213 15 W CA 1.313 58.770 57.345 0.186 0.000 1.251 15 W CB -0.754 28.899 29.460 0.322 0.000 1.136 15 W HN 0.158 nan 8.180 nan 0.000 0.526 16 G N 0.714 109.528 108.800 0.023 0.000 2.959 16 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.203 16 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.203 16 G C 1.095 175.881 174.900 -0.191 0.000 1.176 16 G CA 0.373 45.430 45.100 -0.072 0.000 0.860 16 G HN 0.307 nan 8.290 nan 0.000 0.507 17 K N -0.919 119.269 120.400 -0.353 0.000 2.481 17 K HA 0.194 4.513 4.320 -0.001 0.000 0.210 17 K C 0.111 176.573 176.600 -0.231 0.000 1.161 17 K CA -0.220 55.902 56.287 -0.275 0.000 1.023 17 K CB 1.613 33.922 32.500 -0.319 0.000 0.971 17 K HN 0.116 nan 8.250 nan 0.000 0.577 18 V N 2.648 122.255 119.914 -0.511 0.000 2.530 18 V HA 0.106 4.225 4.120 -0.001 0.000 0.282 18 V C 0.457 176.332 176.094 -0.366 0.000 1.048 18 V CA -0.379 61.633 62.300 -0.479 0.000 0.997 18 V CB 1.105 32.307 31.823 -1.034 0.000 0.987 18 V HN 0.099 nan 8.190 nan 0.000 0.477 19 K N 3.695 123.967 120.400 -0.213 0.000 2.187 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.242 19 K C 1.090 177.600 176.600 -0.149 0.000 1.179 19 K CA -0.175 56.018 56.287 -0.157 0.000 1.097 19 K CB 0.676 33.101 32.500 -0.126 0.000 1.634 19 K HN 0.608 nan 8.250 nan 0.000 0.335 20 V N 2.282 122.099 119.914 -0.161 0.000 2.277 20 V HA -0.409 3.710 4.120 -0.001 0.000 0.255 20 V C 2.145 178.218 176.094 -0.034 0.000 1.074 20 V CA 2.562 64.814 62.300 -0.080 0.000 1.058 20 V CB -0.325 31.500 31.823 0.004 0.000 0.656 20 V HN 0.778 nan 8.190 nan 0.000 0.449 21 D N -0.841 119.539 120.400 -0.033 0.000 2.078 21 D HA -0.285 4.354 4.640 -0.001 0.000 0.193 21 D C 2.011 178.287 176.300 -0.039 0.000 0.990 21 D CA 1.715 55.700 54.000 -0.023 0.000 0.827 21 D CB -0.485 40.301 40.800 -0.022 0.000 0.975 21 D HN 0.634 nan 8.370 nan 0.000 0.451 22 E N 0.672 120.839 120.200 -0.056 0.000 2.058 22 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 22 E C 2.453 179.012 176.600 -0.068 0.000 0.997 22 E CA 0.980 57.341 56.400 -0.065 0.000 0.801 22 E CB 0.153 29.804 29.700 -0.082 0.000 0.746 22 E HN 0.091 nan 8.360 nan 0.000 0.450 23 V N 0.416 120.283 119.914 -0.078 0.000 2.343 23 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 23 V C 2.336 178.391 176.094 -0.064 0.000 1.051 23 V CA 1.911 64.164 62.300 -0.079 0.000 1.036 23 V CB -0.843 30.920 31.823 -0.101 0.000 0.654 23 V HN 0.504 nan 8.190 nan 0.000 0.451 24 G N -0.012 108.760 108.800 -0.047 0.000 2.446 24 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 24 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 24 G C 1.632 176.508 174.900 -0.039 0.000 1.168 24 G CA 0.958 46.037 45.100 -0.034 0.000 0.771 24 G HN 0.584 nan 8.290 nan 0.000 0.551 25 G N 0.030 108.808 108.800 -0.037 0.000 2.408 25 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.217 25 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.217 25 G C 1.549 176.425 174.900 -0.040 0.000 1.150 25 G CA 1.120 46.199 45.100 -0.034 0.000 0.776 25 G HN 0.515 nan 8.290 nan 0.000 0.542 26 E N 0.319 120.490 120.200 -0.047 0.000 2.047 26 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 26 E C 2.882 179.453 176.600 -0.048 0.000 0.987 26 E CA 0.808 57.178 56.400 -0.050 0.000 0.799 26 E CB -0.168 29.497 29.700 -0.059 0.000 0.752 26 E HN 0.315 nan 8.360 nan 0.000 0.449 27 A N 1.238 124.027 122.820 -0.051 0.000 1.865 27 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 27 A C 2.167 179.733 177.584 -0.030 0.000 1.191 27 A CA 1.530 53.540 52.037 -0.045 0.000 0.623 27 A CB -0.835 18.128 19.000 -0.062 0.000 0.826 27 A HN 0.363 nan 8.150 nan 0.000 0.444 28 L N -0.026 121.175 121.223 -0.037 0.000 2.083 28 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 28 L C 2.406 179.245 176.870 -0.051 0.000 1.083 28 L CA 2.249 57.064 54.840 -0.042 0.000 0.752 28 L CB -0.899 41.123 42.059 -0.061 0.000 0.899 28 L HN 0.328 nan 8.230 nan 0.000 0.433 29 G N -0.997 107.776 108.800 -0.045 0.000 2.421 29 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 29 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 29 G C 1.761 176.633 174.900 -0.047 0.000 1.171 29 G CA 0.677 45.751 45.100 -0.042 0.000 0.775 29 G HN 0.356 nan 8.290 nan 0.000 0.543 30 R N -0.557 119.916 120.500 -0.046 0.000 2.096 30 R HA 0.010 4.349 4.340 -0.001 0.000 0.235 30 R C 2.502 178.764 176.300 -0.064 0.000 1.127 30 R CA 1.056 57.121 56.100 -0.059 0.000 0.968 30 R CB -0.472 29.798 30.300 -0.050 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 1.107 122.324 121.223 -0.011 0.000 2.042 31 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 31 L C 1.862 178.724 176.870 -0.013 0.000 1.076 31 L CA 1.733 56.605 54.840 0.052 0.000 0.749 31 L CB -0.236 41.868 42.059 0.074 0.000 0.893 31 L HN 0.135 nan 8.230 nan 0.000 0.432 32 L N -1.882 119.320 121.223 -0.035 0.000 2.217 32 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 32 L C 2.250 179.071 176.870 -0.083 0.000 1.107 32 L CA 0.455 55.271 54.840 -0.041 0.000 0.783 32 L CB -0.499 41.548 42.059 -0.020 0.000 0.919 32 L HN 0.152 nan 8.230 nan 0.000 0.442 33 V N -1.035 118.816 119.914 -0.104 0.000 2.374 33 V HA -0.128 3.991 4.120 -0.001 0.000 0.241 33 V C 2.311 178.279 176.094 -0.211 0.000 1.034 33 V CA 0.993 63.221 62.300 -0.121 0.000 1.037 33 V CB 0.289 32.054 31.823 -0.096 0.000 0.682 33 V HN 0.128 nan 8.190 nan 0.000 0.463 34 V N -1.231 118.486 119.914 -0.329 0.000 2.453 34 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 34 V C 0.777 176.341 176.094 -0.883 0.000 1.048 34 V CA 1.390 63.320 62.300 -0.617 0.000 1.049 34 V CB -0.601 30.770 31.823 -0.754 0.000 0.672 34 V HN 0.617 nan 8.190 nan 0.000 0.457 35 Y N 0.170 120.226 120.300 -0.406 0.000 2.837 35 Y HA 0.398 4.947 4.550 -0.001 0.000 0.356 35 Y C -1.693 173.661 175.900 -0.909 0.000 1.035 35 Y CA -3.082 54.410 58.100 -1.013 0.000 1.165 35 Y CB 0.311 38.095 38.460 -1.126 0.000 1.147 35 Y HN 0.141 nan 8.280 nan 0.000 0.628 36 P HA -0.196 nan 4.420 nan 0.000 0.221 36 P C 1.123 178.415 177.300 -0.013 0.000 1.145 36 P CA 1.543 64.574 63.100 -0.114 0.000 0.795 36 P CB -0.067 31.644 31.700 0.017 0.000 0.775 37 W N 0.885 122.234 121.300 0.081 0.000 2.525 37 W HA -0.048 4.611 4.660 -0.001 0.000 0.259 37 W C 1.590 178.116 176.519 0.012 0.000 1.253 37 W CA 1.418 58.777 57.345 0.023 0.000 1.262 37 W CB -2.389 27.081 29.460 0.017 0.000 1.122 37 W HN -0.058 nan 8.180 nan 0.000 0.607 38 T N -1.710 112.743 114.554 -0.168 0.000 3.007 38 T HA -0.178 4.171 4.350 -0.001 0.000 0.270 38 T C 1.544 176.359 174.700 0.191 0.000 1.107 38 T CA 1.457 63.595 62.100 0.063 0.000 1.118 38 T CB -0.563 68.346 68.868 0.067 0.000 0.889 38 T HN 0.456 nan 8.240 nan 0.000 0.506 39 Q N 1.107 120.971 119.800 0.107 0.000 2.291 39 Q HA -0.124 4.215 4.340 -0.001 0.000 0.206 39 Q C 2.563 178.564 176.000 0.002 0.000 0.976 39 Q CA 1.201 57.092 55.803 0.146 0.000 0.875 39 Q CB -0.337 28.449 28.738 0.081 0.000 0.927 39 Q HN 0.772 nan 8.270 nan 0.000 0.450 40 R N 0.045 120.435 120.500 -0.183 0.000 2.154 40 R HA -0.178 4.161 4.340 -0.001 0.000 0.248 40 R C 1.101 177.078 176.300 -0.539 0.000 1.155 40 R CA 1.773 57.636 56.100 -0.396 0.000 0.979 40 R CB -0.597 29.376 30.300 -0.546 0.000 0.869 40 R HN 0.206 nan 8.270 nan 0.000 0.452 41 F N -0.259 119.481 119.950 -0.350 0.000 2.789 41 F HA 0.237 4.763 4.527 -0.000 0.000 0.300 41 F C 0.437 175.660 175.800 -0.961 0.000 1.132 41 F CA -0.058 57.528 58.000 -0.690 0.000 1.404 41 F CB 0.240 38.635 39.000 -1.008 0.000 1.114 41 F HN -0.114 nan 8.300 nan 0.000 0.584 42 F N -0.429 119.420 119.950 -0.169 0.000 2.881 42 F HA 0.306 4.832 4.527 -0.002 0.000 0.343 42 F C 1.369 177.032 175.800 -0.228 0.000 1.233 42 F CA -0.732 56.970 58.000 -0.498 0.000 1.262 42 F CB -0.287 38.276 39.000 -0.730 0.000 0.980 42 F HN -0.193 nan 8.300 nan 0.000 0.506 43 E N 0.374 120.567 120.200 -0.012 0.000 2.077 43 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 43 E C 2.269 178.942 176.600 0.122 0.000 0.989 43 E CA 1.722 58.151 56.400 0.048 0.000 0.800 43 E CB -0.400 29.305 29.700 0.009 0.000 0.746 43 E HN 0.430 nan 8.360 nan 0.000 0.452 44 S N 0.338 116.128 115.700 0.150 0.000 2.469 44 S HA -0.094 4.375 4.470 -0.001 0.000 0.238 44 S C 1.778 176.622 174.600 0.407 0.000 0.998 44 S CA 0.422 58.763 58.200 0.234 0.000 0.957 44 S CB -0.428 62.904 63.200 0.221 0.000 0.764 44 S HN 0.032 nan 8.310 nan 0.000 0.514 45 F N 2.913 122.933 119.950 0.116 0.000 2.365 45 F HA 0.301 4.827 4.527 -0.002 0.000 0.300 45 F C 2.052 177.890 175.800 0.064 0.000 1.090 45 F CA 0.011 58.069 58.000 0.097 0.000 1.408 45 F CB -1.158 37.915 39.000 0.121 0.000 1.060 45 F HN 0.558 nan 8.300 nan 0.000 0.534 46 G N -0.485 108.464 108.800 0.247 0.000 2.460 46 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.207 46 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.207 46 G C -1.090 173.881 174.900 0.119 0.000 1.170 46 G CA -0.337 44.847 45.100 0.140 0.000 1.151 46 G HN 0.139 nan 8.290 nan 0.000 0.575 47 D N 0.705 121.157 120.400 0.087 0.000 2.317 47 D HA 0.568 5.207 4.640 -0.001 0.000 0.252 47 D C 0.667 177.010 176.300 0.071 0.000 1.174 47 D CA -0.157 53.882 54.000 0.066 0.000 0.866 47 D CB 1.119 41.946 40.800 0.044 0.000 1.127 47 D HN 0.292 nan 8.370 nan 0.000 0.467 48 L N 2.843 124.105 121.223 0.064 0.000 3.410 48 L HA 0.087 4.426 4.340 -0.001 0.000 0.309 48 L C 1.950 178.843 176.870 0.038 0.000 1.254 48 L CA 0.199 55.074 54.840 0.059 0.000 1.048 48 L CB -0.340 41.768 42.059 0.083 0.000 1.442 48 L HN 0.510 nan 8.230 nan 0.000 0.615 49 S N -1.528 114.192 115.700 0.033 0.000 2.400 49 S HA -0.075 4.394 4.470 -0.001 0.000 0.232 49 S C 1.075 175.684 174.600 0.015 0.000 1.025 49 S CA 1.256 59.470 58.200 0.024 0.000 0.993 49 S CB -0.710 62.503 63.200 0.022 0.000 0.808 49 S HN 0.525 nan 8.310 nan 0.000 0.478 50 T N -3.589 110.972 114.554 0.012 0.000 2.907 50 T HA 0.824 5.174 4.350 -0.001 0.000 0.290 50 T C 1.025 175.723 174.700 -0.003 0.000 1.066 50 T CA -0.426 61.676 62.100 0.003 0.000 1.012 50 T CB 1.475 70.345 68.868 0.002 0.000 1.184 50 T HN 0.166 nan 8.240 nan 0.000 0.522 51 A N 0.613 123.426 122.820 -0.012 0.000 1.940 51 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 51 A C 1.907 179.481 177.584 -0.017 0.000 1.176 51 A CA 1.816 53.841 52.037 -0.021 0.000 0.631 51 A CB -1.004 17.980 19.000 -0.027 0.000 0.814 51 A HN 0.908 nan 8.150 nan 0.000 0.446 52 D N -0.126 120.267 120.400 -0.011 0.000 2.123 52 D HA 0.008 4.648 4.640 -0.001 0.000 0.200 52 D C 2.327 178.625 176.300 -0.004 0.000 0.976 52 D CA 1.323 55.317 54.000 -0.010 0.000 0.831 52 D CB -0.355 40.440 40.800 -0.009 0.000 0.974 52 D HN 0.414 nan 8.370 nan 0.000 0.469 53 A N 1.060 123.882 122.820 0.002 0.000 1.883 53 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 53 A C 2.581 180.174 177.584 0.016 0.000 1.186 53 A CA 1.362 53.406 52.037 0.012 0.000 0.624 53 A CB -0.865 18.146 19.000 0.019 0.000 0.822 53 A HN 0.122 nan 8.150 nan 0.000 0.444 54 V N -0.034 119.888 119.914 0.014 0.000 2.261 54 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 54 V C 2.710 178.806 176.094 0.002 0.000 1.047 54 V CA 2.128 64.437 62.300 0.015 0.000 1.015 54 V CB -0.695 31.129 31.823 0.002 0.000 0.642 54 V HN 0.506 nan 8.190 nan 0.000 0.446 55 M N 0.225 119.819 119.600 -0.010 0.000 2.159 55 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 55 M C 1.836 178.126 176.300 -0.017 0.000 1.063 55 M CA 1.505 56.794 55.300 -0.018 0.000 1.110 55 M CB -1.490 31.095 32.600 -0.025 0.000 1.374 55 M HN 0.462 nan 8.290 nan 0.000 0.411 56 N N 0.190 118.883 118.700 -0.012 0.000 2.412 56 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 56 N C 0.503 176.005 175.510 -0.013 0.000 1.101 56 N CA -0.042 52.999 53.050 -0.014 0.000 0.881 56 N CB -0.121 38.358 38.487 -0.013 0.000 0.969 56 N HN 0.363 nan 8.380 nan 0.000 0.459 57 N N 3.456 122.153 118.700 -0.004 0.000 2.414 57 N HA -0.026 4.713 4.740 -0.001 0.000 0.268 57 N C -1.492 173.997 175.510 -0.036 0.000 1.286 57 N CA -0.924 52.123 53.050 -0.004 0.000 0.896 57 N CB 1.261 39.768 38.487 0.034 0.000 1.093 57 N HN 0.097 nan 8.380 nan 0.000 0.480 58 P HA -0.116 nan 4.420 nan 0.000 0.222 58 P C 0.586 177.802 177.300 -0.140 0.000 1.147 58 P CA 1.299 64.353 63.100 -0.077 0.000 0.790 58 P CB 0.434 32.094 31.700 -0.066 0.000 0.780 59 K N -0.468 119.794 120.400 -0.231 0.000 2.137 59 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 59 K C 2.120 178.456 176.600 -0.439 0.000 1.052 59 K CA 0.679 56.645 56.287 -0.535 0.000 0.961 59 K CB -0.513 31.398 32.500 -0.982 0.000 0.741 59 K HN -0.028 nan 8.250 nan 0.000 0.452 60 V N 2.452 122.291 119.914 -0.126 0.000 2.295 60 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 60 V C 2.092 178.203 176.094 0.029 0.000 1.049 60 V CA 1.761 64.111 62.300 0.082 0.000 1.024 60 V CB -0.406 31.461 31.823 0.074 0.000 0.648 60 V HN 0.300 nan 8.190 nan 0.000 0.447 61 K N 0.329 120.716 120.400 -0.021 0.000 2.032 61 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 61 K C 2.328 178.921 176.600 -0.011 0.000 1.048 61 K CA 1.609 57.882 56.287 -0.022 0.000 0.927 61 K CB -0.479 32.000 32.500 -0.034 0.000 0.712 61 K HN 0.476 nan 8.250 nan 0.000 0.441 62 A N 1.142 123.945 122.820 -0.028 0.000 1.902 62 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 62 A C 2.008 179.639 177.584 0.080 0.000 1.181 62 A CA 1.770 53.807 52.037 -0.001 0.000 0.623 62 A CB -0.740 18.232 19.000 -0.048 0.000 0.818 62 A HN 0.335 nan 8.150 nan 0.000 0.443 63 H N -0.238 118.835 119.070 0.005 0.000 2.389 63 H HA 0.003 4.559 4.556 -0.001 0.000 0.299 63 H C 2.203 177.597 175.328 0.111 0.000 1.081 63 H CA 1.476 57.602 56.048 0.130 0.000 1.345 63 H CB -0.649 29.317 29.762 0.340 0.000 1.393 63 H HN 0.345 nan 8.280 nan 0.000 0.520 64 G N 0.633 109.427 108.800 -0.010 0.000 2.440 64 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 64 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 64 G C 1.749 176.621 174.900 -0.046 0.000 1.154 64 G CA 0.932 45.995 45.100 -0.061 0.000 0.767 64 G HN 0.440 nan 8.290 nan 0.000 0.552 65 K N 0.657 121.051 120.400 -0.011 0.000 2.026 65 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 65 K C 2.433 179.057 176.600 0.040 0.000 1.048 65 K CA 1.578 57.876 56.287 0.018 0.000 0.929 65 K CB -0.281 32.233 32.500 0.022 0.000 0.713 65 K HN 0.295 nan 8.250 nan 0.000 0.439 66 K N 0.500 120.918 120.400 0.030 0.000 2.009 66 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 66 K C 1.977 178.609 176.600 0.054 0.000 1.049 66 K CA 1.722 58.047 56.287 0.063 0.000 0.929 66 K CB -0.061 32.512 32.500 0.121 0.000 0.714 66 K HN 0.020 nan 8.250 nan 0.000 0.440 67 V N 1.581 121.460 119.914 -0.059 0.000 2.343 67 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 67 V C 2.333 178.511 176.094 0.140 0.000 1.051 67 V CA 1.279 63.588 62.300 0.015 0.000 1.036 67 V CB -0.388 31.378 31.823 -0.096 0.000 0.654 67 V HN 0.408 nan 8.190 nan 0.000 0.451 68 L N -0.092 121.201 121.223 0.118 0.000 2.201 68 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 68 L C 2.207 179.268 176.870 0.317 0.000 1.105 68 L CA 1.830 56.797 54.840 0.211 0.000 0.775 68 L CB -1.239 40.894 42.059 0.123 0.000 0.913 68 L HN 0.408 nan 8.230 nan 0.000 0.440 69 D N -1.360 119.176 120.400 0.228 0.000 2.117 69 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 69 D C 2.301 178.752 176.300 0.251 0.000 0.982 69 D CA 1.281 55.415 54.000 0.223 0.000 0.828 69 D CB 0.118 41.009 40.800 0.151 0.000 0.967 69 D HN 0.155 nan 8.370 nan 0.000 0.464 70 S N -0.399 115.452 115.700 0.252 0.000 2.368 70 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 70 S C 1.855 176.685 174.600 0.384 0.000 1.030 70 S CA 0.632 59.002 58.200 0.282 0.000 0.999 70 S CB -0.465 62.915 63.200 0.301 0.000 0.844 70 S HN 0.198 nan 8.310 nan 0.000 0.459 71 F N 2.202 122.290 119.950 0.230 0.000 2.069 71 F HA -0.120 4.407 4.527 0.000 0.000 0.298 71 F C 2.570 178.436 175.800 0.109 0.000 1.113 71 F CA 2.024 60.115 58.000 0.152 0.000 1.214 71 F CB -0.869 38.175 39.000 0.074 0.000 0.978 71 F HN 0.177 nan 8.300 nan 0.000 0.474 72 S N 0.340 116.311 115.700 0.452 0.000 2.387 72 S HA -0.248 4.221 4.470 -0.001 0.000 0.230 72 S C 1.926 176.627 174.600 0.169 0.000 1.035 72 S CA 1.321 59.762 58.200 0.402 0.000 1.014 72 S CB -0.649 62.892 63.200 0.568 0.000 0.836 72 S HN 0.493 nan 8.310 nan 0.000 0.466 73 N N 1.033 119.828 118.700 0.158 0.000 2.166 73 N HA -0.100 4.640 4.740 -0.001 0.000 0.186 73 N C 1.929 177.477 175.510 0.064 0.000 1.019 73 N CA 1.285 54.389 53.050 0.090 0.000 0.856 73 N CB -0.464 38.043 38.487 0.033 0.000 0.993 73 N HN 0.488 nan 8.380 nan 0.000 0.426 74 G N 1.173 109.999 108.800 0.044 0.000 2.422 74 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 74 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 74 G C 1.544 176.386 174.900 -0.098 0.000 1.146 74 G CA 0.406 45.542 45.100 0.061 0.000 0.769 74 G HN 0.217 nan 8.290 nan 0.000 0.547 75 M N 0.093 119.554 119.600 -0.231 0.000 2.346 75 M HA 0.011 4.490 4.480 -0.001 0.000 0.263 75 M C 2.020 178.232 176.300 -0.147 0.000 1.064 75 M CA 1.100 56.245 55.300 -0.260 0.000 1.083 75 M CB -0.526 31.830 32.600 -0.406 0.000 1.399 75 M HN 0.084 nan 8.290 nan 0.000 0.435 76 K N -1.059 119.252 120.400 -0.150 0.000 2.400 76 K HA 0.008 4.327 4.320 -0.001 0.000 0.194 76 K C 0.199 176.472 176.600 -0.545 0.000 1.033 76 K CA 0.648 56.762 56.287 -0.289 0.000 1.021 76 K CB 0.006 32.316 32.500 -0.317 0.000 0.808 76 K HN 0.432 nan 8.250 nan 0.000 0.505 77 H N -0.533 118.488 119.070 -0.082 0.000 2.587 77 H HA 0.245 4.799 4.556 -0.003 0.000 0.245 77 H C 0.464 175.744 175.328 -0.080 0.000 1.238 77 H CA -0.188 55.810 56.048 -0.082 0.000 0.963 77 H CB 0.153 29.850 29.762 -0.108 0.000 1.904 77 H HN -0.089 nan 8.280 nan 0.000 0.584 78 L N 0.802 122.006 121.223 -0.031 0.000 2.261 78 L HA -0.192 4.147 4.340 -0.001 0.000 0.216 78 L C 1.681 178.530 176.870 -0.034 0.000 1.114 78 L CA 1.377 56.184 54.840 -0.055 0.000 0.777 78 L CB -0.094 41.910 42.059 -0.092 0.000 0.910 78 L HN 0.622 nan 8.230 nan 0.000 0.440 79 D N -1.457 118.935 120.400 -0.013 0.000 2.323 79 D HA -0.128 4.512 4.640 -0.001 0.000 0.209 79 D C 0.370 176.667 176.300 -0.006 0.000 0.973 79 D CA 0.525 54.518 54.000 -0.012 0.000 0.874 79 D CB 0.039 40.835 40.800 -0.007 0.000 0.930 79 D HN 0.243 nan 8.370 nan 0.000 0.521 80 D N -0.306 120.101 120.400 0.012 0.000 2.823 80 D HA 0.175 4.814 4.640 -0.001 0.000 0.255 80 D C 1.028 177.322 176.300 -0.010 0.000 1.257 80 D CA -0.325 53.667 54.000 -0.012 0.000 0.803 80 D CB 0.171 40.959 40.800 -0.021 0.000 1.384 80 D HN -0.108 nan 8.370 nan 0.000 0.541 81 L N 0.890 122.119 121.223 0.010 0.000 2.093 81 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 81 L C 2.299 179.243 176.870 0.123 0.000 1.085 81 L CA 0.816 55.715 54.840 0.099 0.000 0.755 81 L CB -0.098 41.986 42.059 0.041 0.000 0.904 81 L HN 0.248 nan 8.230 nan 0.000 0.435 82 K N -0.041 120.357 120.400 -0.003 0.000 2.032 82 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 82 K C 2.085 178.706 176.600 0.035 0.000 1.048 82 K CA 1.489 57.748 56.287 -0.046 0.000 0.927 82 K CB -0.444 31.905 32.500 -0.252 0.000 0.712 82 K HN 0.402 nan 8.250 nan 0.000 0.441 83 G N 0.492 109.278 108.800 -0.023 0.000 2.404 83 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 83 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 83 G C 1.492 176.320 174.900 -0.119 0.000 1.174 83 G CA 1.159 46.230 45.100 -0.050 0.000 0.780 83 G HN 0.217 nan 8.290 nan 0.000 0.537 84 T N 0.986 115.412 114.554 -0.214 0.000 2.720 84 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 84 T C 1.751 176.150 174.700 -0.503 0.000 1.037 84 T CA 1.064 62.889 62.100 -0.459 0.000 1.144 84 T CB -0.286 68.203 68.868 -0.632 0.000 0.864 84 T HN 0.244 nan 8.240 nan 0.000 0.444 85 F N 0.674 120.581 119.950 -0.072 0.000 2.727 85 F HA 0.523 5.050 4.527 0.000 0.000 0.302 85 F C 2.149 177.957 175.800 0.013 0.000 1.097 85 F CA -0.524 57.450 58.000 -0.044 0.000 1.330 85 F CB -0.553 38.393 39.000 -0.090 0.000 1.084 85 F HN 0.079 nan 8.300 nan 0.000 0.578 86 A N 0.774 123.692 122.820 0.164 0.000 1.884 86 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 86 A C 2.499 180.143 177.584 0.100 0.000 1.197 86 A CA 2.294 54.425 52.037 0.156 0.000 0.637 86 A CB -1.181 17.891 19.000 0.121 0.000 0.827 86 A HN 0.322 nan 8.150 nan 0.000 0.450 87 A N -0.944 121.913 122.820 0.061 0.000 1.930 87 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 87 A C 2.184 179.820 177.584 0.087 0.000 1.175 87 A CA 1.407 53.472 52.037 0.048 0.000 0.627 87 A CB -0.501 18.509 19.000 0.016 0.000 0.815 87 A HN 0.483 nan 8.150 nan 0.000 0.443 88 L N -0.827 120.482 121.223 0.144 0.000 2.141 88 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 88 L C 2.921 179.981 176.870 0.317 0.000 1.094 88 L CA 1.281 56.272 54.840 0.251 0.000 0.763 88 L CB -0.283 41.969 42.059 0.322 0.000 0.908 88 L HN 0.525 nan 8.230 nan 0.000 0.437 89 S N -0.172 115.657 115.700 0.214 0.000 2.351 89 S HA -0.272 4.197 4.470 -0.001 0.000 0.220 89 S C 1.890 176.552 174.600 0.103 0.000 1.035 89 S CA 1.761 60.088 58.200 0.212 0.000 1.031 89 S CB -0.136 63.184 63.200 0.200 0.000 0.928 89 S HN 0.403 nan 8.310 nan 0.000 0.433 90 E N -0.038 120.185 120.200 0.038 0.000 2.058 90 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 90 E C 2.151 178.703 176.600 -0.079 0.000 0.997 90 E CA 1.528 57.902 56.400 -0.042 0.000 0.801 90 E CB -0.303 29.396 29.700 -0.002 0.000 0.746 90 E HN 0.499 nan 8.360 nan 0.000 0.450 91 L N 0.226 121.440 121.223 -0.015 0.000 2.046 91 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 91 L C 1.998 178.781 176.870 -0.146 0.000 1.077 91 L CA 1.941 56.735 54.840 -0.076 0.000 0.747 91 L CB -0.279 41.749 42.059 -0.053 0.000 0.896 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 H N -2.098 116.949 119.070 -0.038 0.000 2.423 92 H HA -0.151 4.404 4.556 -0.002 0.000 0.297 92 H C 2.307 177.543 175.328 -0.154 0.000 1.075 92 H CA 1.654 57.723 56.048 0.035 0.000 1.342 92 H CB -0.403 29.579 29.762 0.367 0.000 1.395 92 H HN 0.561 nan 8.280 nan 0.000 0.530 93 C N 0.292 119.345 119.300 -0.411 0.000 2.587 93 C HA -0.085 4.374 4.460 -0.001 0.000 0.282 93 C C 2.289 177.032 174.990 -0.411 0.000 1.277 93 C CA 0.966 59.515 59.018 -0.781 0.000 1.702 93 C CB -0.447 26.505 27.740 -1.315 0.000 2.113 93 C HN 0.536 nan 8.230 nan 0.000 0.490 94 D N 0.523 120.728 120.400 -0.326 0.000 2.117 94 D HA -0.062 4.578 4.640 -0.001 0.000 0.198 94 D C 2.134 178.214 176.300 -0.368 0.000 0.982 94 D CA 1.391 55.255 54.000 -0.225 0.000 0.828 94 D CB -0.268 40.481 40.800 -0.085 0.000 0.967 94 D HN 0.472 nan 8.370 nan 0.000 0.464 95 K N -0.298 119.884 120.400 -0.363 0.000 2.244 95 K HA 0.247 4.566 4.320 -0.001 0.000 0.200 95 K C 2.088 178.387 176.600 -0.502 0.000 1.052 95 K CA 0.167 56.233 56.287 -0.369 0.000 0.980 95 K CB 0.008 32.392 32.500 -0.194 0.000 0.838 95 K HN 0.053 nan 8.250 nan 0.000 0.481 96 L N 0.019 120.988 121.223 -0.424 0.000 2.307 96 L HA 0.081 4.421 4.340 -0.001 0.000 0.211 96 L C -0.225 176.552 176.870 -0.156 0.000 1.099 96 L CA 0.147 54.824 54.840 -0.272 0.000 0.816 96 L CB -0.428 41.479 42.059 -0.253 0.000 0.952 96 L HN 0.422 nan 8.230 nan 0.000 0.455 97 H N -1.021 118.055 119.070 0.010 0.000 2.770 97 H HA -0.104 4.452 4.556 -0.001 0.000 0.309 97 H C -0.267 175.147 175.328 0.144 0.000 1.206 97 H CA 0.125 56.219 56.048 0.077 0.000 1.147 97 H CB -2.212 27.603 29.762 0.089 0.000 1.422 97 H HN 0.067 nan 8.280 nan 0.000 0.420 98 V N 1.659 121.639 119.914 0.111 0.000 2.408 98 V HA 0.019 4.139 4.120 -0.001 0.000 0.267 98 V C 1.041 177.129 176.094 -0.010 0.000 1.047 98 V CA -0.445 61.757 62.300 -0.164 0.000 0.937 98 V CB 1.579 33.212 31.823 -0.317 0.000 0.999 98 V HN 0.288 nan 8.190 nan 0.000 0.472 99 D N 7.872 128.271 120.400 -0.002 0.000 2.472 99 D HA 0.065 4.704 4.640 -0.001 0.000 0.248 99 D C -1.470 174.556 176.300 -0.457 0.000 1.174 99 D CA -1.622 52.327 54.000 -0.085 0.000 0.883 99 D CB 1.740 42.569 40.800 0.049 0.000 1.149 99 D HN 0.236 nan 8.370 nan 0.000 0.488 100 P HA -0.148 nan 4.420 nan 0.000 0.221 100 P C 0.987 177.975 177.300 -0.520 0.000 1.145 100 P CA 0.839 63.470 63.100 -0.782 0.000 0.795 100 P CB 0.271 31.617 31.700 -0.591 0.000 0.775 101 E N 0.088 120.102 120.200 -0.309 0.000 2.171 101 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 101 E C 1.768 178.264 176.600 -0.174 0.000 0.997 101 E CA 1.335 57.636 56.400 -0.164 0.000 0.810 101 E CB -0.914 28.741 29.700 -0.075 0.000 0.738 101 E HN 0.176 nan 8.360 nan 0.000 0.467 102 N N -0.363 118.167 118.700 -0.283 0.000 2.149 102 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 102 N C 1.489 176.915 175.510 -0.140 0.000 1.019 102 N CA 1.265 54.189 53.050 -0.209 0.000 0.857 102 N CB -0.363 37.977 38.487 -0.244 0.000 0.997 102 N HN 0.253 nan 8.380 nan 0.000 0.426 103 F N 1.681 121.595 119.950 -0.060 0.000 2.171 103 F HA -0.063 4.464 4.527 0.000 0.000 0.300 103 F C 2.295 178.065 175.800 -0.051 0.000 1.090 103 F CA 0.750 58.704 58.000 -0.076 0.000 1.293 103 F CB -0.622 38.300 39.000 -0.130 0.000 1.013 103 F HN -0.026 nan 8.300 nan 0.000 0.486 104 K N 0.300 120.743 120.400 0.071 0.000 2.031 104 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 104 K C 2.131 178.731 176.600 0.000 0.000 1.049 104 K CA 1.018 57.325 56.287 0.033 0.000 0.939 104 K CB -0.453 32.047 32.500 -0.001 0.000 0.717 104 K HN 0.222 nan 8.250 nan 0.000 0.438 105 L N 1.095 122.283 121.223 -0.059 0.000 2.042 105 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 105 L C 2.421 179.284 176.870 -0.011 0.000 1.076 105 L CA 0.786 55.545 54.840 -0.135 0.000 0.749 105 L CB -0.433 41.452 42.059 -0.289 0.000 0.893 105 L HN 0.290 nan 8.230 nan 0.000 0.432 106 L N 0.142 121.386 121.223 0.036 0.000 2.093 106 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 106 L C 2.394 179.294 176.870 0.049 0.000 1.085 106 L CA 2.001 56.879 54.840 0.063 0.000 0.755 106 L CB -1.310 40.808 42.059 0.100 0.000 0.904 106 L HN 0.252 nan 8.230 nan 0.000 0.435 107 G N 0.048 108.890 108.800 0.069 0.000 2.446 107 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 107 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 107 G C 1.377 176.318 174.900 0.068 0.000 1.168 107 G CA 0.691 45.838 45.100 0.079 0.000 0.771 107 G HN 0.388 nan 8.290 nan 0.000 0.551 108 N N 0.290 119.031 118.700 0.068 0.000 2.106 108 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 108 N C 2.372 177.930 175.510 0.081 0.000 1.029 108 N CA 1.073 54.172 53.050 0.081 0.000 0.848 108 N CB -0.600 37.933 38.487 0.076 0.000 1.007 108 N HN 0.170 nan 8.380 nan 0.000 0.423 109 V N 1.516 121.480 119.914 0.085 0.000 2.407 109 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 109 V C 2.357 178.453 176.094 0.004 0.000 1.055 109 V CA 1.072 63.413 62.300 0.068 0.000 1.049 109 V CB -0.513 31.366 31.823 0.093 0.000 0.662 109 V HN 0.217 nan 8.190 nan 0.000 0.455 110 L N 1.071 122.280 121.223 -0.024 0.000 2.046 110 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 110 L C 2.489 179.294 176.870 -0.109 0.000 1.077 110 L CA 2.456 57.240 54.840 -0.093 0.000 0.747 110 L CB -0.561 41.403 42.059 -0.160 0.000 0.896 110 L HN 0.311 nan 8.230 nan 0.000 0.432 111 V N -3.711 116.184 119.914 -0.031 0.000 2.515 111 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 111 V C 2.218 178.286 176.094 -0.044 0.000 1.058 111 V CA 1.698 63.995 62.300 -0.004 0.000 1.064 111 V CB -1.287 30.649 31.823 0.189 0.000 0.675 111 V HN 0.257 nan 8.190 nan 0.000 0.461 112 V N 0.041 119.953 119.914 -0.002 0.000 2.427 112 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 112 V C 2.670 178.729 176.094 -0.059 0.000 1.051 112 V CA 1.924 64.225 62.300 0.003 0.000 1.048 112 V CB -0.361 31.480 31.823 0.029 0.000 0.666 112 V HN 0.463 nan 8.190 nan 0.000 0.456 113 V N -0.240 119.620 119.914 -0.090 0.000 2.379 113 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 113 V C 2.295 178.300 176.094 -0.149 0.000 1.044 113 V CA 1.624 63.864 62.300 -0.100 0.000 1.036 113 V CB -0.380 31.390 31.823 -0.088 0.000 0.664 113 V HN 0.434 nan 8.190 nan 0.000 0.453 114 L N 0.053 121.101 121.223 -0.292 0.000 2.046 114 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 114 L C 2.767 179.375 176.870 -0.436 0.000 1.077 114 L CA 1.685 56.248 54.840 -0.461 0.000 0.747 114 L CB -0.904 40.564 42.059 -0.985 0.000 0.896 114 L HN 0.382 nan 8.230 nan 0.000 0.432 115 A N 0.080 122.621 122.820 -0.466 0.000 1.883 115 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 115 A C 2.456 180.067 177.584 0.045 0.000 1.186 115 A CA 1.813 53.830 52.037 -0.035 0.000 0.624 115 A CB -0.636 18.460 19.000 0.161 0.000 0.822 115 A HN 0.329 nan 8.150 nan 0.000 0.444 116 R N -0.410 120.083 120.500 -0.011 0.000 2.152 116 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 116 R C 1.540 177.813 176.300 -0.046 0.000 1.117 116 R CA 1.477 57.568 56.100 -0.015 0.000 0.981 116 R CB -0.246 30.034 30.300 -0.033 0.000 0.870 116 R HN 0.614 nan 8.270 nan 0.000 0.451 117 N N -0.913 117.750 118.700 -0.061 0.000 2.409 117 N HA -0.042 4.697 4.740 -0.001 0.000 0.174 117 N C 0.549 175.827 175.510 -0.386 0.000 1.037 117 N CA 0.780 53.701 53.050 -0.216 0.000 0.898 117 N CB 0.260 38.604 38.487 -0.238 0.000 1.010 117 N HN 0.148 nan 8.380 nan 0.000 0.445 118 F N 0.608 120.556 119.950 -0.004 0.000 2.678 118 F HA 0.286 4.812 4.527 -0.001 0.000 0.305 118 F C 1.829 177.706 175.800 0.127 0.000 1.090 118 F CA -0.026 58.033 58.000 0.098 0.000 1.272 118 F CB 0.110 39.269 39.000 0.264 0.000 1.060 118 F HN -0.067 nan 8.300 nan 0.000 0.576 119 G N 2.178 111.097 108.800 0.198 0.000 2.661 119 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.327 119 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.327 119 G C 1.528 176.555 174.900 0.213 0.000 1.320 119 G CA 0.950 46.144 45.100 0.157 0.000 0.997 119 G HN 0.435 nan 8.290 nan 0.000 0.543 120 K N 0.908 121.400 120.400 0.154 0.000 2.360 120 K HA -0.055 4.264 4.320 -0.001 0.000 0.201 120 K C 2.006 178.709 176.600 0.171 0.000 1.046 120 K CA 2.040 58.409 56.287 0.136 0.000 0.940 120 K CB -0.127 32.428 32.500 0.092 0.000 0.748 120 K HN 0.670 nan 8.250 nan 0.000 0.465 121 E N 0.228 120.581 120.200 0.254 0.000 2.208 121 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 121 E C -0.177 176.613 176.600 0.318 0.000 0.988 121 E CA 0.290 56.875 56.400 0.309 0.000 0.828 121 E CB 0.003 29.980 29.700 0.461 0.000 0.763 121 E HN 0.230 nan 8.360 nan 0.000 0.478 122 F N 2.628 122.666 119.950 0.147 0.000 2.605 122 F HA 0.061 4.587 4.527 -0.002 0.000 0.352 122 F C 0.414 176.201 175.800 -0.021 0.000 1.236 122 F CA -0.519 57.469 58.000 -0.020 0.000 1.267 122 F CB -0.465 38.550 39.000 0.025 0.000 1.632 122 F HN -0.232 nan 8.300 nan 0.000 0.639 123 T N 2.149 116.563 114.554 -0.234 0.000 2.856 123 T HA 0.184 4.533 4.350 -0.001 0.000 0.306 123 T C -1.553 172.956 174.700 -0.318 0.000 1.062 123 T CA -1.378 60.600 62.100 -0.203 0.000 1.083 123 T CB 1.144 69.941 68.868 -0.117 0.000 0.984 123 T HN 0.217 nan 8.240 nan 0.000 0.542 124 P HA -0.114 nan 4.420 nan 0.000 0.216 124 P C 1.660 178.851 177.300 -0.182 0.000 1.154 124 P CA 0.632 63.636 63.100 -0.159 0.000 0.865 124 P CB -0.154 31.497 31.700 -0.082 0.000 0.789 125 V N -1.128 118.687 119.914 -0.165 0.000 2.453 125 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 125 V C 2.332 178.306 176.094 -0.200 0.000 1.048 125 V CA 1.300 63.513 62.300 -0.145 0.000 1.049 125 V CB -1.100 30.662 31.823 -0.102 0.000 0.672 125 V HN 0.052 nan 8.190 nan 0.000 0.457 126 L N 0.168 121.212 121.223 -0.298 0.000 1.994 126 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 126 L C 2.598 179.223 176.870 -0.409 0.000 1.071 126 L CA 2.231 56.845 54.840 -0.378 0.000 0.745 126 L CB -1.111 40.611 42.059 -0.561 0.000 0.892 126 L HN 0.442 nan 8.230 nan 0.000 0.431 127 Q N -0.955 118.400 119.800 -0.742 0.000 2.112 127 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 127 Q C 2.043 177.984 176.000 -0.098 0.000 0.987 127 Q CA 2.193 57.684 55.803 -0.519 0.000 0.858 127 Q CB -0.151 28.312 28.738 -0.458 0.000 0.905 127 Q HN 0.564 nan 8.270 nan 0.000 0.420 128 A N 1.101 123.845 122.820 -0.126 0.000 1.902 128 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 128 A C 1.693 179.244 177.584 -0.055 0.000 1.181 128 A CA 1.817 53.816 52.037 -0.063 0.000 0.623 128 A CB -0.631 18.325 19.000 -0.072 0.000 0.818 128 A HN 0.520 nan 8.150 nan 0.000 0.443 129 D N -0.839 119.497 120.400 -0.106 0.000 2.097 129 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 129 D C 1.591 177.769 176.300 -0.203 0.000 0.989 129 D CA 1.149 55.042 54.000 -0.179 0.000 0.827 129 D CB -0.464 40.182 40.800 -0.256 0.000 0.966 129 D HN 0.465 nan 8.370 nan 0.000 0.456 130 F N 1.329 121.286 119.950 0.013 0.000 2.234 130 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 130 F C 2.577 178.434 175.800 0.095 0.000 1.087 130 F CA 0.757 58.823 58.000 0.109 0.000 1.340 130 F CB -0.185 38.969 39.000 0.256 0.000 1.031 130 F HN -0.131 nan 8.300 nan 0.000 0.500 131 Q N 0.574 120.499 119.800 0.208 0.000 2.135 131 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 131 Q C 2.140 178.186 176.000 0.077 0.000 0.981 131 Q CA 1.388 57.272 55.803 0.135 0.000 0.856 131 Q CB -0.398 28.389 28.738 0.082 0.000 0.902 131 Q HN 0.445 nan 8.270 nan 0.000 0.425 132 K N -0.197 120.218 120.400 0.025 0.000 2.097 132 K HA -0.054 4.266 4.320 -0.001 0.000 0.205 132 K C 2.218 178.805 176.600 -0.022 0.000 1.050 132 K CA 0.929 57.206 56.287 -0.016 0.000 0.938 132 K CB 0.015 32.481 32.500 -0.057 0.000 0.718 132 K HN -0.013 nan 8.250 nan 0.000 0.442 133 V N 1.092 120.994 119.914 -0.021 0.000 2.237 133 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 133 V C 2.294 178.412 176.094 0.040 0.000 1.046 133 V CA 1.509 63.791 62.300 -0.030 0.000 1.007 133 V CB -0.338 31.459 31.823 -0.043 0.000 0.638 133 V HN 0.071 nan 8.190 nan 0.000 0.445 134 V N 0.207 120.229 119.914 0.179 0.000 2.324 134 V HA -0.332 3.787 4.120 -0.001 0.000 0.250 134 V C 2.641 178.784 176.094 0.080 0.000 1.060 134 V CA 2.288 64.709 62.300 0.201 0.000 1.042 134 V CB -1.046 30.913 31.823 0.228 0.000 0.650 134 V HN 0.587 nan 8.190 nan 0.000 0.450 135 A N 0.067 122.915 122.820 0.046 0.000 1.855 135 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 135 A C 2.440 180.008 177.584 -0.027 0.000 1.191 135 A CA 1.767 53.812 52.037 0.014 0.000 0.613 135 A CB -1.255 17.753 19.000 0.012 0.000 0.829 135 A HN 0.524 nan 8.150 nan 0.000 0.442 136 G N -0.629 108.142 108.800 -0.049 0.000 2.422 136 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.218 136 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.218 136 G C 1.488 176.307 174.900 -0.135 0.000 1.146 136 G CA 1.278 46.328 45.100 -0.083 0.000 0.769 136 G HN 0.308 nan 8.290 nan 0.000 0.547 137 V N 1.436 121.238 119.914 -0.186 0.000 2.307 137 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 137 V C 3.326 179.215 176.094 -0.342 0.000 1.045 137 V CA 1.925 64.008 62.300 -0.361 0.000 1.024 137 V CB -0.853 30.698 31.823 -0.455 0.000 0.651 137 V HN 0.459 nan 8.190 nan 0.000 0.449 138 A N 0.104 122.824 122.820 -0.168 0.000 1.940 138 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 138 A C 2.121 179.672 177.584 -0.055 0.000 1.176 138 A CA 2.188 54.183 52.037 -0.070 0.000 0.631 138 A CB -0.702 18.332 19.000 0.058 0.000 0.814 138 A HN 0.610 nan 8.150 nan 0.000 0.446 139 N N -0.071 118.595 118.700 -0.057 0.000 2.142 139 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 139 N C 1.997 177.500 175.510 -0.013 0.000 1.023 139 N CA 1.332 54.370 53.050 -0.020 0.000 0.852 139 N CB -0.296 38.175 38.487 -0.026 0.000 0.998 139 N HN 0.463 nan 8.380 nan 0.000 0.424 140 A N 1.376 124.143 122.820 -0.087 0.000 1.930 140 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 140 A C 2.300 179.901 177.584 0.028 0.000 1.175 140 A CA 0.793 52.813 52.037 -0.028 0.000 0.627 140 A CB -0.621 18.367 19.000 -0.020 0.000 0.815 140 A HN 0.203 nan 8.150 nan 0.000 0.443 141 L N -1.192 119.908 121.223 -0.206 0.000 2.275 141 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 141 L C 2.666 179.553 176.870 0.028 0.000 1.119 141 L CA 0.864 55.518 54.840 -0.310 0.000 0.790 141 L CB -0.221 41.191 42.059 -1.079 0.000 0.919 141 L HN 0.460 nan 8.230 nan 0.000 0.443 142 A N -1.902 120.982 122.820 0.106 0.000 2.267 142 A HA -0.116 4.203 4.320 -0.001 0.000 0.213 142 A C 2.071 179.807 177.584 0.254 0.000 1.192 142 A CA 0.036 52.147 52.037 0.122 0.000 0.851 142 A CB -0.650 18.349 19.000 -0.002 0.000 0.881 142 A HN 0.483 nan 8.150 nan 0.000 0.494 143 H N 0.155 119.319 119.070 0.157 0.000 2.489 143 H HA 0.027 4.582 4.556 -0.001 0.000 0.293 143 H C 0.850 176.290 175.328 0.186 0.000 1.066 143 H CA 1.035 57.165 56.048 0.137 0.000 1.305 143 H CB 0.129 29.938 29.762 0.077 0.000 1.386 143 H HN 0.259 nan 8.280 nan 0.000 0.551 144 R N 0.276 120.747 120.500 -0.048 0.000 2.427 144 R HA 0.038 4.377 4.340 -0.001 0.000 0.262 144 R C -0.583 175.777 176.300 0.099 0.000 0.943 144 R CA -0.343 55.705 56.100 -0.086 0.000 1.081 144 R CB -0.218 30.036 30.300 -0.077 0.000 1.166 144 R HN 0.207 nan 8.270 nan 0.000 0.534 145 Y N 1.538 121.843 120.300 0.008 0.000 2.497 145 Y HA 0.015 4.564 4.550 -0.002 0.000 0.334 145 Y C 1.197 177.100 175.900 0.006 0.000 1.199 145 Y CA 0.161 58.247 58.100 -0.024 0.000 1.425 145 Y CB 0.399 38.862 38.460 0.004 0.000 1.291 145 Y HN 0.290 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.126 119.070 0.094 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496