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 2wts_1_B DATA FIRST_RESID 19 DATA SEQUENCE NQQIADFDKE KATLDEADID ERMKLAQAFN DSLNNVVSGD PWSEEMKKKG DATA SEQUENCE RAEYARMLEI HERMGHVEIP VIDVDLPVYA GTAEEVLQQG AGHLEGTSLP DATA SEQUENCE IGGNSTHAVI TADTGLPTAK MFTDLTKLKV GDKFYVHNIK EVMAYQVDQV DATA SEQUENCE KVIEPTNFDD LLIVPGHDYV TLLTCTPYMI NTHRLLVRGH RIPYVAE 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.489 175.510 -0.035 0.000 1.280 19 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 19 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 20 Q N 1.357 121.149 119.800 -0.013 0.000 2.084 20 Q HA -0.057 4.289 4.340 0.009 0.000 0.202 20 Q C 1.659 177.664 176.000 0.007 0.000 0.978 20 Q CA 2.026 57.828 55.803 -0.001 0.000 0.844 20 Q CB 0.168 28.911 28.738 0.007 0.000 0.898 20 Q HN 0.299 nan 8.270 nan 0.000 0.426 21 Q N -0.324 119.482 119.800 0.009 0.000 2.119 21 Q HA -0.013 4.333 4.340 0.009 0.000 0.201 21 Q C 1.944 177.941 176.000 -0.005 0.000 0.972 21 Q CA 1.443 57.265 55.803 0.032 0.000 0.847 21 Q CB -0.088 28.684 28.738 0.057 0.000 0.903 21 Q HN 0.445 nan 8.270 nan 0.000 0.433 22 I N -0.039 120.469 120.570 -0.104 0.000 2.286 22 I HA -0.214 3.961 4.170 0.009 0.000 0.245 22 I C 2.118 178.150 176.117 -0.142 0.000 1.104 22 I CA 0.822 61.959 61.300 -0.272 0.000 1.397 22 I CB -0.313 37.387 38.000 -0.500 0.000 1.072 22 I HN 0.182 nan 8.210 nan 0.000 0.417 23 A N 0.488 123.263 122.820 -0.075 0.000 1.908 23 A HA -0.324 4.002 4.320 0.009 0.000 0.218 23 A C 1.969 179.568 177.584 0.025 0.000 1.181 23 A CA 2.422 54.448 52.037 -0.018 0.000 0.627 23 A CB -0.818 18.175 19.000 -0.011 0.000 0.818 23 A HN 0.485 nan 8.150 nan 0.000 0.445 24 D N -1.442 118.988 120.400 0.049 0.000 2.104 24 D HA -0.209 4.436 4.640 0.009 0.000 0.194 24 D C 1.674 178.029 176.300 0.092 0.000 0.994 24 D CA 1.703 55.756 54.000 0.088 0.000 0.830 24 D CB -0.284 40.597 40.800 0.135 0.000 0.959 24 D HN 0.394 nan 8.370 nan 0.000 0.452 25 F N 0.953 120.892 119.950 -0.017 0.000 2.102 25 F HA -0.154 4.378 4.527 0.009 0.000 0.298 25 F C 1.873 177.682 175.800 0.016 0.000 1.105 25 F CA 1.781 59.773 58.000 -0.014 0.000 1.239 25 F CB -0.240 38.755 39.000 -0.009 0.000 0.991 25 F HN -0.079 nan 8.300 nan 0.000 0.474 26 D N 0.292 120.785 120.400 0.155 0.000 2.144 26 D HA -0.187 4.458 4.640 0.009 0.000 0.200 26 D C 2.166 178.450 176.300 -0.027 0.000 0.978 26 D CA 1.239 55.298 54.000 0.099 0.000 0.833 26 D CB -0.430 40.473 40.800 0.173 0.000 0.961 26 D HN 0.342 nan 8.370 nan 0.000 0.470 27 K N 0.697 121.084 120.400 -0.022 0.000 2.026 27 K HA -0.143 4.183 4.320 0.009 0.000 0.208 27 K C 1.808 178.362 176.600 -0.078 0.000 1.048 27 K CA 1.052 57.322 56.287 -0.030 0.000 0.929 27 K CB 0.241 32.739 32.500 -0.004 0.000 0.713 27 K HN -0.082 nan 8.250 nan 0.000 0.439 28 E N 0.860 120.982 120.200 -0.129 0.000 2.107 28 E HA -0.189 4.167 4.350 0.009 0.000 0.191 28 E C 1.882 178.328 176.600 -0.256 0.000 0.982 28 E CA 0.901 57.191 56.400 -0.184 0.000 0.809 28 E CB -0.057 29.499 29.700 -0.240 0.000 0.756 28 E HN 0.359 nan 8.360 nan 0.000 0.459 29 K N 1.070 121.238 120.400 -0.386 0.000 2.074 29 K HA -0.139 4.187 4.320 0.009 0.000 0.209 29 K C 2.018 178.517 176.600 -0.168 0.000 1.048 29 K CA 1.459 57.531 56.287 -0.358 0.000 0.926 29 K CB -0.121 32.105 32.500 -0.457 0.000 0.713 29 K HN 0.042 nan 8.250 nan 0.000 0.444 30 A N 0.504 123.257 122.820 -0.113 0.000 2.070 30 A HA -0.109 4.216 4.320 0.009 0.000 0.220 30 A C 1.970 179.522 177.584 -0.054 0.000 1.159 30 A CA 1.939 53.943 52.037 -0.056 0.000 0.656 30 A CB -0.682 18.301 19.000 -0.028 0.000 0.800 30 A HN 0.660 nan 8.150 nan 0.000 0.453 31 T N -2.874 111.637 114.554 -0.071 0.000 3.040 31 T HA 0.398 4.753 4.350 0.009 0.000 0.250 31 T C 0.468 175.131 174.700 -0.061 0.000 1.058 31 T CA -0.329 61.738 62.100 -0.056 0.000 0.988 31 T CB -0.450 68.388 68.868 -0.050 0.000 0.993 31 T HN 0.198 nan 8.240 nan 0.000 0.519 32 L N 2.580 123.754 121.223 -0.082 0.000 2.455 32 L HA 0.269 4.615 4.340 0.009 0.000 0.272 32 L C 0.468 177.309 176.870 -0.049 0.000 1.174 32 L CA -0.352 54.443 54.840 -0.075 0.000 0.869 32 L CB 0.222 42.224 42.059 -0.094 0.000 1.130 32 L HN 0.276 nan 8.230 nan 0.000 0.474 33 D N 1.890 122.267 120.400 -0.038 0.000 2.414 33 D HA -0.051 4.595 4.640 0.009 0.000 0.242 33 D C 1.089 177.375 176.300 -0.023 0.000 1.129 33 D CA -0.190 53.794 54.000 -0.026 0.000 0.885 33 D CB 0.945 41.733 40.800 -0.021 0.000 1.198 33 D HN 0.427 nan 8.370 nan 0.000 0.437 34 E N 2.581 122.771 120.200 -0.017 0.000 2.118 34 E HA -0.232 4.123 4.350 0.009 0.000 0.195 34 E C 1.849 178.443 176.600 -0.009 0.000 0.992 34 E CA 1.182 57.575 56.400 -0.012 0.000 0.804 34 E CB -0.361 29.334 29.700 -0.009 0.000 0.741 34 E HN 0.603 nan 8.360 nan 0.000 0.458 35 A N 1.497 124.312 122.820 -0.009 0.000 1.969 35 A HA -0.192 4.133 4.320 0.009 0.000 0.218 35 A C 1.988 179.567 177.584 -0.007 0.000 1.169 35 A CA 1.709 53.743 52.037 -0.006 0.000 0.635 35 A CB -0.328 18.669 19.000 -0.005 0.000 0.810 35 A HN 0.157 nan 8.150 nan 0.000 0.445 36 D N 0.339 120.732 120.400 -0.013 0.000 2.097 36 D HA -0.122 4.524 4.640 0.009 0.000 0.197 36 D C 1.752 178.042 176.300 -0.016 0.000 0.984 36 D CA 1.342 55.332 54.000 -0.016 0.000 0.826 36 D CB -0.294 40.491 40.800 -0.025 0.000 0.973 36 D HN 0.464 nan 8.370 nan 0.000 0.460 37 I N 0.839 121.399 120.570 -0.017 0.000 2.163 37 I HA -0.264 3.911 4.170 0.009 0.000 0.243 37 I C 1.912 178.028 176.117 -0.000 0.000 1.085 37 I CA 1.306 62.599 61.300 -0.011 0.000 1.347 37 I CB -0.297 37.697 38.000 -0.011 0.000 1.044 37 I HN 0.010 nan 8.210 nan 0.000 0.408 38 D N 0.531 120.932 120.400 0.001 0.000 2.104 38 D HA -0.249 4.396 4.640 0.009 0.000 0.194 38 D C 1.992 178.297 176.300 0.009 0.000 0.994 38 D CA 1.393 55.397 54.000 0.006 0.000 0.830 38 D CB -0.321 40.482 40.800 0.005 0.000 0.959 38 D HN 0.466 nan 8.370 nan 0.000 0.452 39 E N 0.748 120.951 120.200 0.005 0.000 2.051 39 E HA -0.179 4.177 4.350 0.009 0.000 0.192 39 E C 2.134 178.739 176.600 0.009 0.000 0.991 39 E CA 0.761 57.166 56.400 0.008 0.000 0.799 39 E CB 0.165 29.867 29.700 0.003 0.000 0.748 39 E HN 0.156 nan 8.360 nan 0.000 0.449 40 R N -0.433 120.068 120.500 0.003 0.000 2.081 40 R HA -0.093 4.252 4.340 0.009 0.000 0.235 40 R C 2.478 178.785 176.300 0.011 0.000 1.131 40 R CA 1.671 57.771 56.100 0.001 0.000 0.960 40 R CB -0.173 30.122 30.300 -0.009 0.000 0.856 40 R HN 0.283 nan 8.270 nan 0.000 0.436 41 M N 0.887 120.497 119.600 0.016 0.000 2.229 41 M HA -0.132 4.353 4.480 0.009 0.000 0.264 41 M C 2.111 178.432 176.300 0.036 0.000 1.063 41 M CA 1.417 56.734 55.300 0.027 0.000 1.114 41 M CB -0.734 31.883 32.600 0.028 0.000 1.387 41 M HN 0.097 nan 8.290 nan 0.000 0.420 42 K N 0.925 121.344 120.400 0.032 0.000 2.032 42 K HA -0.166 4.160 4.320 0.009 0.000 0.209 42 K C 1.962 178.594 176.600 0.053 0.000 1.048 42 K CA 1.340 57.650 56.287 0.038 0.000 0.927 42 K CB -0.143 32.375 32.500 0.030 0.000 0.712 42 K HN 0.290 nan 8.250 nan 0.000 0.441 43 L N 0.339 121.591 121.223 0.049 0.000 2.056 43 L HA -0.141 4.204 4.340 0.009 0.000 0.207 43 L C 2.685 179.615 176.870 0.100 0.000 1.078 43 L CA 1.197 56.078 54.840 0.068 0.000 0.749 43 L CB -0.524 41.563 42.059 0.046 0.000 0.901 43 L HN 0.290 nan 8.230 nan 0.000 0.433 44 A N -0.493 122.367 122.820 0.066 0.000 1.902 44 A HA -0.267 4.058 4.320 0.009 0.000 0.217 44 A C 2.220 179.892 177.584 0.148 0.000 1.181 44 A CA 1.781 53.864 52.037 0.076 0.000 0.623 44 A CB -0.481 18.533 19.000 0.024 0.000 0.818 44 A HN 0.376 nan 8.150 nan 0.000 0.443 45 Q N -0.175 119.690 119.800 0.109 0.000 2.079 45 Q HA 0.005 4.351 4.340 0.009 0.000 0.200 45 Q C 2.063 178.134 176.000 0.118 0.000 0.974 45 Q CA 2.030 57.896 55.803 0.106 0.000 0.840 45 Q CB -0.608 28.173 28.738 0.071 0.000 0.898 45 Q HN 0.552 nan 8.270 nan 0.000 0.430 46 A N -0.425 122.465 122.820 0.116 0.000 1.902 46 A HA -0.160 4.165 4.320 0.009 0.000 0.217 46 A C 2.006 179.667 177.584 0.129 0.000 1.181 46 A CA 1.391 53.489 52.037 0.102 0.000 0.623 46 A CB -1.018 18.037 19.000 0.091 0.000 0.818 46 A HN 0.556 nan 8.150 nan 0.000 0.443 47 F N 1.382 121.356 119.950 0.041 0.000 2.095 47 F HA -0.224 4.308 4.527 0.008 0.000 0.298 47 F C 2.026 177.856 175.800 0.050 0.000 1.104 47 F CA 2.190 60.220 58.000 0.050 0.000 1.232 47 F CB -0.251 38.789 39.000 0.068 0.000 0.987 47 F HN 0.213 nan 8.300 nan 0.000 0.475 48 N N 0.694 119.567 118.700 0.289 0.000 2.120 48 N HA -0.163 4.583 4.740 0.009 0.000 0.188 48 N C 1.387 176.927 175.510 0.049 0.000 1.024 48 N CA 1.581 54.733 53.050 0.170 0.000 0.852 48 N CB -0.658 37.946 38.487 0.194 0.000 1.003 48 N HN 0.316 nan 8.380 nan 0.000 0.424 49 D N -0.564 119.864 120.400 0.047 0.000 2.218 49 D HA -0.067 4.579 4.640 0.009 0.000 0.204 49 D C 1.377 177.664 176.300 -0.021 0.000 0.976 49 D CA 0.957 54.968 54.000 0.019 0.000 0.853 49 D CB -0.262 40.554 40.800 0.027 0.000 0.939 49 D HN 0.339 nan 8.370 nan 0.000 0.481 50 S N -0.284 115.377 115.700 -0.066 0.000 2.572 50 S HA 0.124 4.599 4.470 0.009 0.000 0.228 50 S C 0.580 175.068 174.600 -0.186 0.000 0.963 50 S CA -0.644 57.492 58.200 -0.106 0.000 0.939 50 S CB -0.182 62.959 63.200 -0.098 0.000 0.804 50 S HN 0.056 nan 8.310 nan 0.000 0.480 51 L N 3.418 124.515 121.223 -0.210 0.000 2.601 51 L HA 0.276 4.621 4.340 0.009 0.000 0.277 51 L C 0.077 176.844 176.870 -0.172 0.000 1.219 51 L CA 0.334 55.008 54.840 -0.276 0.000 0.915 51 L CB -0.128 41.841 42.059 -0.150 0.000 1.160 51 L HN 0.290 nan 8.230 nan 0.000 0.494 52 N N 4.461 123.045 118.700 -0.193 0.000 2.448 52 N HA 0.035 4.780 4.740 0.009 0.000 0.250 52 N C -0.219 175.233 175.510 -0.097 0.000 1.136 52 N CA 0.348 53.327 53.050 -0.119 0.000 0.953 52 N CB -0.180 38.240 38.487 -0.112 0.000 1.251 52 N HN 0.700 nan 8.380 nan 0.000 0.502 53 N N 3.858 122.522 118.700 -0.060 0.000 3.124 53 N HA 0.108 4.853 4.740 0.009 0.000 0.284 53 N C -1.346 174.140 175.510 -0.040 0.000 1.209 53 N CA -0.180 52.845 53.050 -0.041 0.000 1.149 53 N CB 0.275 38.760 38.487 -0.003 0.000 1.434 53 N HN 0.165 nan 8.380 nan 0.000 0.529 54 V N 3.452 123.324 119.914 -0.070 0.000 2.577 54 V HA 0.275 4.401 4.120 0.009 0.000 0.303 54 V C -0.253 175.754 176.094 -0.145 0.000 1.042 54 V CA -0.643 61.617 62.300 -0.068 0.000 0.872 54 V CB 1.915 33.714 31.823 -0.039 0.000 0.998 54 V HN 0.012 nan 8.190 nan 0.000 0.423 55 V N 7.269 127.052 119.914 -0.218 0.000 2.529 55 V HA 0.106 4.232 4.120 0.009 0.000 0.292 55 V C 1.695 177.523 176.094 -0.442 0.000 1.028 55 V CA 1.022 63.043 62.300 -0.466 0.000 1.074 55 V CB 1.203 32.474 31.823 -0.920 0.000 0.958 55 V HN 1.179 nan 8.190 nan 0.000 0.481 56 S N 3.692 119.175 115.700 -0.362 0.000 2.370 56 S HA 0.072 4.548 4.470 0.009 0.000 0.226 56 S C 0.901 175.372 174.600 -0.214 0.000 1.033 56 S CA 0.705 58.760 58.200 -0.241 0.000 1.011 56 S CB -0.198 62.877 63.200 -0.209 0.000 0.852 56 S HN 1.564 nan 8.310 nan 0.000 0.457 57 G N 0.215 108.813 108.800 -0.337 0.000 2.320 57 G HA2 0.342 4.308 3.960 0.009 0.000 0.297 57 G HA3 0.342 4.308 3.960 0.009 0.000 0.297 57 G C -2.258 172.601 174.900 -0.068 0.000 1.344 57 G CA -0.562 44.471 45.100 -0.112 0.000 0.851 57 G HN 0.175 nan 8.290 nan 0.000 0.567 58 D N 0.303 120.844 120.400 0.237 0.000 2.371 58 D HA 0.471 5.116 4.640 0.009 0.000 0.256 58 D C -0.972 175.358 176.300 0.049 0.000 1.193 58 D CA -1.453 52.688 54.000 0.236 0.000 0.881 58 D CB 1.655 42.648 40.800 0.322 0.000 1.143 58 D HN -0.003 nan 8.370 nan 0.000 0.473 59 P HA -0.116 nan 4.420 nan 0.000 0.218 59 P C 0.551 177.546 177.300 -0.509 0.000 1.146 59 P CA 0.982 63.775 63.100 -0.513 0.000 0.813 59 P CB 0.110 31.158 31.700 -1.087 0.000 0.778 60 W N -0.170 121.140 121.300 0.017 0.000 3.290 60 W HA 0.194 4.859 4.660 0.008 0.000 0.287 60 W C 0.789 177.314 176.519 0.011 0.000 1.288 60 W CA 0.083 57.434 57.345 0.011 0.000 1.725 60 W CB -0.585 28.882 29.460 0.012 0.000 1.103 60 W HN 0.004 nan 8.180 nan 0.000 0.670 61 S N 0.478 116.268 115.700 0.151 0.000 2.579 61 S HA 0.031 4.506 4.470 0.009 0.000 0.275 61 S C 1.241 175.871 174.600 0.050 0.000 1.345 61 S CA -0.249 58.010 58.200 0.097 0.000 1.031 61 S CB 1.697 64.946 63.200 0.082 0.000 0.892 61 S HN 0.031 nan 8.310 nan 0.000 0.529 62 E N 1.646 121.871 120.200 0.043 0.000 2.118 62 E HA -0.177 4.178 4.350 0.009 0.000 0.195 62 E C 1.799 178.403 176.600 0.006 0.000 0.992 62 E CA 1.545 57.959 56.400 0.023 0.000 0.804 62 E CB -0.404 29.309 29.700 0.021 0.000 0.741 62 E HN 0.864 nan 8.360 nan 0.000 0.458 63 E N -0.202 120.003 120.200 0.009 0.000 2.085 63 E HA -0.128 4.227 4.350 0.009 0.000 0.194 63 E C 1.972 178.561 176.600 -0.018 0.000 0.994 63 E CA 1.155 57.554 56.400 -0.001 0.000 0.801 63 E CB 0.027 29.732 29.700 0.008 0.000 0.743 63 E HN 0.119 nan 8.360 nan 0.000 0.453 64 M N -0.050 119.532 119.600 -0.029 0.000 2.236 64 M HA -0.044 4.442 4.480 0.009 0.000 0.266 64 M C 1.910 178.155 176.300 -0.091 0.000 1.070 64 M CA 1.223 56.481 55.300 -0.069 0.000 1.137 64 M CB -0.537 32.003 32.600 -0.100 0.000 1.378 64 M HN -0.014 nan 8.290 nan 0.000 0.426 65 K N 0.310 120.663 120.400 -0.080 0.000 2.113 65 K HA -0.143 4.183 4.320 0.009 0.000 0.208 65 K C 1.463 178.028 176.600 -0.059 0.000 1.047 65 K CA 1.018 57.257 56.287 -0.080 0.000 0.928 65 K CB 0.031 32.510 32.500 -0.036 0.000 0.716 65 K HN 0.136 nan 8.250 nan 0.000 0.446 66 K N 0.908 121.284 120.400 -0.039 0.000 2.387 66 K HA 0.093 4.419 4.320 0.009 0.000 0.198 66 K C 0.005 176.589 176.600 -0.027 0.000 1.022 66 K CA 0.130 56.400 56.287 -0.029 0.000 1.128 66 K CB 0.411 32.901 32.500 -0.017 0.000 0.853 66 K HN 0.005 nan 8.250 nan 0.000 0.523 67 K N 1.127 121.507 120.400 -0.034 0.000 2.380 67 K HA 0.076 4.401 4.320 0.009 0.000 0.267 67 K C 0.902 177.492 176.600 -0.017 0.000 0.990 67 K CA 0.147 56.420 56.287 -0.022 0.000 0.946 67 K CB 0.507 32.992 32.500 -0.025 0.000 0.937 67 K HN 0.138 nan 8.250 nan 0.000 0.491 68 G N 1.521 110.319 108.800 -0.004 0.000 2.621 68 G HA2 0.159 4.125 3.960 0.009 0.000 0.271 68 G HA3 0.159 4.125 3.960 0.009 0.000 0.271 68 G C -0.302 174.601 174.900 0.004 0.000 1.236 68 G CA -0.579 44.520 45.100 -0.002 0.000 0.958 68 G HN 0.346 nan 8.290 nan 0.000 0.512 69 R N -0.693 119.807 120.500 0.000 0.000 2.638 69 R HA 0.293 4.638 4.340 0.009 0.000 0.268 69 R C 0.437 176.752 176.300 0.025 0.000 1.006 69 R CA -0.184 55.916 56.100 0.000 0.000 1.088 69 R CB -0.467 29.829 30.300 -0.006 0.000 0.950 69 R HN 0.561 nan 8.270 nan 0.000 0.419 70 A N 2.485 125.318 122.820 0.022 0.000 2.292 70 A HA 0.343 4.668 4.320 0.009 0.000 0.319 70 A C 0.383 177.941 177.584 -0.044 0.000 1.206 70 A CA -0.544 51.529 52.037 0.059 0.000 0.835 70 A CB 0.608 19.672 19.000 0.107 0.000 1.164 70 A HN 0.650 nan 8.150 nan 0.000 0.505 71 E N 1.491 121.703 120.200 0.020 0.000 2.511 71 E HA -0.016 4.339 4.350 0.009 0.000 0.209 71 E C 0.731 177.296 176.600 -0.058 0.000 0.986 71 E CA 0.527 56.912 56.400 -0.026 0.000 0.974 71 E CB 0.061 29.783 29.700 0.037 0.000 1.030 71 E HN 0.954 nan 8.360 nan 0.000 0.490 72 Y N -0.458 119.828 120.300 -0.024 0.000 2.509 72 Y HA 0.310 4.865 4.550 0.009 0.000 0.293 72 Y C 1.516 177.234 175.900 -0.302 0.000 1.133 72 Y CA 0.725 58.782 58.100 -0.072 0.000 1.283 72 Y CB -0.136 38.348 38.460 0.039 0.000 1.001 72 Y HN -0.077 nan 8.280 nan 0.000 0.555 73 A N 0.765 123.171 122.820 -0.690 0.000 2.594 73 A HA 0.342 4.668 4.320 0.009 0.000 0.287 73 A C 1.564 178.952 177.584 -0.326 0.000 1.227 73 A CA -0.554 51.140 52.037 -0.571 0.000 0.952 73 A CB -0.190 18.383 19.000 -0.711 0.000 1.161 73 A HN 0.270 nan 8.150 nan 0.000 0.524 74 R N 0.600 120.965 120.500 -0.225 0.000 2.127 74 R HA -0.180 4.165 4.340 0.009 0.000 0.238 74 R C 2.148 178.391 176.300 -0.096 0.000 1.134 74 R CA 1.709 57.732 56.100 -0.128 0.000 0.975 74 R CB -0.549 29.705 30.300 -0.076 0.000 0.865 74 R HN 0.761 nan 8.270 nan 0.000 0.447 75 M N 0.081 119.622 119.600 -0.098 0.000 2.267 75 M HA -0.107 4.379 4.480 0.009 0.000 0.263 75 M C 1.517 177.781 176.300 -0.059 0.000 1.063 75 M CA 1.785 57.047 55.300 -0.063 0.000 1.090 75 M CB -0.848 31.724 32.600 -0.047 0.000 1.392 75 M HN 0.085 nan 8.290 nan 0.000 0.422 76 L N 0.160 121.331 121.223 -0.087 0.000 2.592 76 L HA 0.219 4.565 4.340 0.009 0.000 0.227 76 L C 0.296 177.167 176.870 0.002 0.000 1.127 76 L CA -0.068 54.744 54.840 -0.047 0.000 0.884 76 L CB -0.018 41.986 42.059 -0.091 0.000 1.065 76 L HN 0.345 nan 8.230 nan 0.000 0.457 77 E N 0.945 121.129 120.200 -0.027 0.000 2.216 77 E HA 0.392 4.748 4.350 0.009 0.000 0.279 77 E C -0.673 175.929 176.600 0.003 0.000 0.997 77 E CA -0.511 55.893 56.400 0.007 0.000 0.817 77 E CB 2.168 31.849 29.700 -0.032 0.000 1.096 77 E HN -0.037 nan 8.360 nan 0.000 0.393 78 I N 2.610 123.205 120.570 0.042 0.000 2.389 78 I HA 0.147 4.322 4.170 0.009 0.000 0.288 78 I C -0.094 175.991 176.117 -0.053 0.000 0.999 78 I CA -0.499 60.719 61.300 -0.137 0.000 1.129 78 I CB 0.452 38.273 38.000 -0.298 0.000 1.288 78 I HN 0.767 nan 8.210 nan 0.000 0.444 79 H N 5.246 124.347 119.070 0.050 0.000 2.626 79 H HA -0.209 4.353 4.556 0.009 0.000 0.317 79 H C 0.592 175.978 175.328 0.097 0.000 1.140 79 H CA 0.730 56.816 56.048 0.063 0.000 1.134 79 H CB -0.902 28.898 29.762 0.063 0.000 1.486 79 H HN 0.774 nan 8.280 nan 0.000 0.417 80 E N -2.500 117.801 120.200 0.168 0.000 4.071 80 E HA -0.256 4.099 4.350 0.009 0.000 0.355 80 E C 0.111 176.763 176.600 0.086 0.000 0.653 80 E CA 1.077 57.572 56.400 0.159 0.000 1.298 80 E CB -0.377 29.468 29.700 0.243 0.000 1.712 80 E HN 0.589 nan 8.360 nan 0.000 0.416 81 R N 0.666 121.157 120.500 -0.014 0.000 2.265 81 R HA 0.335 4.680 4.340 0.009 0.000 0.319 81 R C 1.432 177.650 176.300 -0.136 0.000 1.006 81 R CA 0.092 56.019 56.100 -0.289 0.000 0.880 81 R CB 0.489 30.612 30.300 -0.295 0.000 1.077 81 R HN 0.197 nan 8.270 nan 0.000 0.454 82 M N 0.013 119.456 119.600 -0.261 0.000 2.495 82 M HA 0.311 4.796 4.480 0.009 0.000 0.237 82 M C 0.476 176.586 176.300 -0.317 0.000 1.131 82 M CA 0.477 55.675 55.300 -0.170 0.000 1.032 82 M CB 0.735 33.223 32.600 -0.186 0.000 1.513 82 M HN 0.706 nan 8.290 nan 0.000 0.488 83 G N 0.645 108.990 108.800 -0.760 0.000 2.291 83 G HA2 0.194 4.159 3.960 0.009 0.000 0.249 83 G HA3 0.194 4.159 3.960 0.009 0.000 0.249 83 G C -1.649 172.864 174.900 -0.646 0.000 1.340 83 G CA -0.478 43.921 45.100 -1.168 0.000 1.017 83 G HN 0.871 nan 8.290 nan 0.000 0.470 84 H N -2.876 115.921 119.070 -0.455 0.000 3.046 84 H HA 0.752 5.313 4.556 0.009 0.000 0.361 84 H C -1.449 173.869 175.328 -0.017 0.000 1.235 84 H CA -0.910 54.986 56.048 -0.254 0.000 1.146 84 H CB 2.134 31.717 29.762 -0.298 0.000 1.859 84 H HN 1.019 nan 8.280 nan 0.000 0.548 85 V N 1.440 121.430 119.914 0.127 0.000 2.384 85 V HA 0.303 4.428 4.120 0.009 0.000 0.287 85 V C -0.545 175.698 176.094 0.248 0.000 1.020 85 V CA -0.314 62.103 62.300 0.196 0.000 0.850 85 V CB 1.114 33.051 31.823 0.191 0.000 0.987 85 V HN 0.936 nan 8.190 nan 0.000 0.436 86 E N 6.462 126.857 120.200 0.324 0.000 2.158 86 E HA 0.512 4.867 4.350 0.009 0.000 0.271 86 E C -1.135 175.678 176.600 0.355 0.000 0.911 86 E CA -0.661 55.938 56.400 0.331 0.000 0.767 86 E CB 1.470 31.414 29.700 0.407 0.000 1.120 86 E HN 0.778 nan 8.360 nan 0.000 0.405 87 I N 6.491 127.211 120.570 0.249 0.000 2.668 87 I HA 0.228 4.403 4.170 0.009 0.000 0.276 87 I C -2.112 174.110 176.117 0.176 0.000 1.139 87 I CA -2.026 59.398 61.300 0.206 0.000 1.133 87 I CB 1.364 39.404 38.000 0.066 0.000 1.327 87 I HN 0.365 nan 8.210 nan 0.000 0.520 88 P HA -0.172 nan 4.420 nan 0.000 0.218 88 P C 1.803 179.170 177.300 0.111 0.000 1.148 88 P CA 0.900 64.095 63.100 0.157 0.000 0.822 88 P CB 0.480 32.284 31.700 0.174 0.000 0.784 89 V N 0.201 120.179 119.914 0.107 0.000 2.759 89 V HA -0.129 3.997 4.120 0.009 0.000 0.256 89 V C 1.635 177.758 176.094 0.048 0.000 1.080 89 V CA 1.523 63.865 62.300 0.070 0.000 1.101 89 V CB -0.878 30.982 31.823 0.061 0.000 0.698 89 V HN 0.099 nan 8.190 nan 0.000 0.477 90 I N -3.930 116.669 120.570 0.048 0.000 3.936 90 I HA 0.399 4.574 4.170 0.009 0.000 0.330 90 I C 0.006 176.152 176.117 0.049 0.000 1.509 90 I CA -0.181 61.139 61.300 0.033 0.000 1.126 90 I CB 0.088 38.094 38.000 0.010 0.000 1.115 90 I HN 0.056 nan 8.210 nan 0.000 0.424 91 D N 1.579 122.017 120.400 0.063 0.000 2.723 91 D HA -0.124 4.521 4.640 0.009 0.000 0.236 91 D C -0.175 176.171 176.300 0.077 0.000 1.138 91 D CA 0.479 54.519 54.000 0.066 0.000 0.676 91 D CB -1.093 39.736 40.800 0.049 0.000 1.069 91 D HN 0.275 nan 8.370 nan 0.000 0.430 92 V N 0.631 120.604 119.914 0.099 0.000 2.483 92 V HA 0.481 4.606 4.120 0.009 0.000 0.295 92 V C 0.226 176.403 176.094 0.138 0.000 1.035 92 V CA -0.272 62.103 62.300 0.125 0.000 0.896 92 V CB 2.387 34.306 31.823 0.160 0.000 0.986 92 V HN 0.053 nan 8.190 nan 0.000 0.447 93 D N 4.016 124.488 120.400 0.119 0.000 2.365 93 D HA 0.411 5.056 4.640 0.009 0.000 0.235 93 D C -1.238 175.105 176.300 0.071 0.000 1.368 93 D CA -0.163 53.907 54.000 0.117 0.000 1.001 93 D CB 1.062 41.907 40.800 0.075 0.000 1.364 93 D HN 0.342 nan 8.370 nan 0.000 0.577 94 L N 4.296 125.578 121.223 0.098 0.000 2.346 94 L HA 0.579 4.924 4.340 0.009 0.000 0.276 94 L C -2.088 174.782 176.870 0.000 0.000 1.006 94 L CA -1.948 52.913 54.840 0.035 0.000 0.817 94 L CB 2.409 44.473 42.059 0.009 0.000 1.272 94 L HN 0.157 nan 8.230 nan 0.000 0.421 95 P HA 0.081 nan 4.420 nan 0.000 0.271 95 P C -0.870 176.293 177.300 -0.229 0.000 1.218 95 P CA -0.174 62.812 63.100 -0.190 0.000 0.780 95 P CB 1.360 32.936 31.700 -0.207 0.000 0.901 96 V N 4.275 123.973 119.914 -0.360 0.000 2.417 96 V HA 0.322 4.448 4.120 0.009 0.000 0.291 96 V C -0.280 175.557 176.094 -0.428 0.000 1.024 96 V CA -0.370 61.778 62.300 -0.254 0.000 0.861 96 V CB 0.506 32.245 31.823 -0.140 0.000 0.985 96 V HN 0.420 nan 8.190 nan 0.000 0.436 97 Y N 1.844 122.107 120.300 -0.062 0.000 2.528 97 Y HA 0.736 5.292 4.550 0.009 0.000 0.335 97 Y C 0.652 176.518 175.900 -0.057 0.000 1.093 97 Y CA -0.797 57.262 58.100 -0.068 0.000 1.134 97 Y CB 1.510 39.933 38.460 -0.062 0.000 1.253 97 Y HN 0.701 nan 8.280 nan 0.000 0.478 98 A N 1.376 124.218 122.820 0.037 0.000 2.425 98 A HA 0.548 4.873 4.320 0.009 0.000 0.249 98 A C 0.769 178.401 177.584 0.079 0.000 1.084 98 A CA 0.465 52.455 52.037 -0.079 0.000 0.781 98 A CB -0.837 17.873 19.000 -0.483 0.000 1.019 98 A HN 1.420 nan 8.150 nan 0.000 0.490 99 G N 0.851 109.815 108.800 0.273 0.000 2.796 99 G HA2 0.083 4.048 3.960 0.009 0.000 0.226 99 G HA3 0.083 4.048 3.960 0.009 0.000 0.226 99 G C 0.313 175.237 174.900 0.039 0.000 1.381 99 G CA 0.649 45.870 45.100 0.202 0.000 0.867 99 G HN 2.314 nan 8.290 nan 0.000 0.552 100 T N -2.787 111.735 114.554 -0.054 0.000 3.516 100 T HA 0.747 5.102 4.350 0.009 0.000 0.300 100 T C 0.782 175.364 174.700 -0.196 0.000 0.995 100 T CA 1.215 63.215 62.100 -0.167 0.000 0.982 100 T CB 0.287 68.991 68.868 -0.273 0.000 1.199 100 T HN 2.250 nan 8.240 nan 0.000 0.481 101 A N 1.132 123.878 122.820 -0.124 0.000 2.492 101 A HA 0.322 4.647 4.320 0.009 0.000 0.236 101 A C 1.499 178.999 177.584 -0.139 0.000 1.078 101 A CA -0.063 51.904 52.037 -0.118 0.000 0.773 101 A CB 0.087 19.040 19.000 -0.080 0.000 1.023 101 A HN 0.568 nan 8.150 nan 0.000 0.504 102 E N 0.065 120.195 120.200 -0.117 0.000 2.130 102 E HA -0.248 4.108 4.350 0.009 0.000 0.196 102 E C 1.452 177.996 176.600 -0.093 0.000 0.998 102 E CA 2.000 58.341 56.400 -0.097 0.000 0.806 102 E CB 0.003 29.669 29.700 -0.056 0.000 0.738 102 E HN 0.811 nan 8.360 nan 0.000 0.459 103 E N -0.376 119.764 120.200 -0.100 0.000 2.150 103 E HA -0.132 4.223 4.350 0.009 0.000 0.193 103 E C 2.007 178.501 176.600 -0.176 0.000 0.985 103 E CA 0.794 57.122 56.400 -0.119 0.000 0.814 103 E CB 0.003 29.634 29.700 -0.115 0.000 0.752 103 E HN 0.084 nan 8.360 nan 0.000 0.466 104 V N 0.774 120.577 119.914 -0.185 0.000 2.307 104 V HA -0.210 3.915 4.120 0.009 0.000 0.245 104 V C 2.049 178.044 176.094 -0.165 0.000 1.045 104 V CA 1.423 63.583 62.300 -0.234 0.000 1.024 104 V CB -0.353 31.388 31.823 -0.137 0.000 0.651 104 V HN 0.292 nan 8.190 nan 0.000 0.449 105 L N -0.502 120.644 121.223 -0.128 0.000 2.362 105 L HA -0.168 4.177 4.340 0.009 0.000 0.219 105 L C 2.483 179.320 176.870 -0.054 0.000 1.134 105 L CA 1.075 55.862 54.840 -0.087 0.000 0.807 105 L CB -0.542 41.466 42.059 -0.085 0.000 0.927 105 L HN 0.432 nan 8.230 nan 0.000 0.447 106 Q N -0.709 119.048 119.800 -0.073 0.000 2.230 106 Q HA -0.148 4.197 4.340 0.009 0.000 0.202 106 Q C 2.022 177.982 176.000 -0.067 0.000 0.963 106 Q CA 0.840 56.609 55.803 -0.056 0.000 0.866 106 Q CB 0.129 28.830 28.738 -0.061 0.000 0.931 106 Q HN 0.442 nan 8.270 nan 0.000 0.452 107 Q N -1.135 118.594 119.800 -0.117 0.000 2.339 107 Q HA 0.152 4.497 4.340 0.009 0.000 0.205 107 Q C 0.870 176.887 176.000 0.029 0.000 0.925 107 Q CA 1.091 56.833 55.803 -0.102 0.000 0.898 107 Q CB 1.441 29.987 28.738 -0.321 0.000 1.013 107 Q HN 0.378 nan 8.270 nan 0.000 0.504 108 G N -0.311 108.507 108.800 0.029 0.000 2.600 108 G HA2 0.409 4.374 3.960 0.009 0.000 0.103 108 G HA3 0.409 4.374 3.960 0.009 0.000 0.103 108 G C -1.584 173.293 174.900 -0.038 0.000 1.090 108 G CA -0.172 44.956 45.100 0.046 0.000 1.090 108 G HN 0.243 nan 8.290 nan 0.000 0.500 109 A N -0.605 122.195 122.820 -0.033 0.000 2.306 109 A HA 0.870 5.196 4.320 0.009 0.000 0.330 109 A C 0.311 177.901 177.584 0.010 0.000 1.146 109 A CA 0.346 52.302 52.037 -0.136 0.000 0.827 109 A CB 1.255 20.129 19.000 -0.209 0.000 1.178 109 A HN 2.038 nan 8.150 nan 0.000 0.490 110 G N 0.180 108.961 108.800 -0.032 0.000 2.461 110 G HA2 0.502 4.468 3.960 0.009 0.000 0.323 110 G HA3 0.502 4.468 3.960 0.009 0.000 0.323 110 G C -0.602 174.323 174.900 0.040 0.000 1.229 110 G CA -0.373 44.740 45.100 0.022 0.000 0.941 110 G HN 0.861 nan 8.290 nan 0.000 0.477 111 H N 2.769 121.852 119.070 0.021 0.000 2.722 111 H HA 0.156 4.717 4.556 0.009 0.000 0.328 111 H C -0.586 174.777 175.328 0.059 0.000 1.067 111 H CA -0.486 55.593 56.048 0.051 0.000 1.447 111 H CB 1.557 31.373 29.762 0.090 0.000 1.469 111 H HN 0.282 nan 8.280 nan 0.000 0.544 112 L N 5.926 126.793 121.223 -0.593 0.000 2.385 112 L HA 0.079 4.424 4.340 0.009 0.000 0.281 112 L C 0.459 177.006 176.870 -0.539 0.000 1.106 112 L CA 0.181 54.746 54.840 -0.458 0.000 0.856 112 L CB 0.098 41.939 42.059 -0.363 0.000 1.186 112 L HN 0.699 nan 8.230 nan 0.000 0.453 113 E N 3.964 123.989 120.200 -0.291 0.000 2.414 113 E HA 0.351 4.706 4.350 0.009 0.000 0.263 113 E C 1.008 177.430 176.600 -0.296 0.000 1.000 113 E CA 0.858 57.059 56.400 -0.333 0.000 0.914 113 E CB 0.344 29.825 29.700 -0.365 0.000 0.948 113 E HN 0.914 nan 8.360 nan 0.000 0.444 114 G N 2.937 111.600 108.800 -0.228 0.000 2.213 114 G HA2 -0.263 3.703 3.960 0.009 0.000 0.226 114 G HA3 -0.263 3.703 3.960 0.009 0.000 0.226 114 G C 0.331 175.169 174.900 -0.104 0.000 0.992 114 G CA 0.277 45.278 45.100 -0.165 0.000 0.632 114 G HN 0.806 nan 8.290 nan 0.000 0.511 115 T N -0.780 113.718 114.554 -0.094 0.000 2.936 115 T HA 0.713 5.068 4.350 0.009 0.000 0.282 115 T C 0.579 175.418 174.700 0.232 0.000 1.003 115 T CA 0.486 62.576 62.100 -0.016 0.000 1.005 115 T CB 1.739 70.514 68.868 -0.155 0.000 1.097 115 T HN 0.600 nan 8.240 nan 0.000 0.532 116 S N 1.086 116.934 115.700 0.247 0.000 2.560 116 S HA 0.248 4.724 4.470 0.009 0.000 0.284 116 S C 0.531 175.361 174.600 0.383 0.000 1.327 116 S CA -0.703 57.681 58.200 0.307 0.000 1.055 116 S CB -0.273 63.076 63.200 0.248 0.000 0.868 116 S HN 0.543 nan 8.310 nan 0.000 0.506 117 L N 4.134 125.514 121.223 0.261 0.000 2.483 117 L HA 0.160 4.506 4.340 0.009 0.000 0.276 117 L C -1.617 175.286 176.870 0.055 0.000 1.213 117 L CA -1.343 53.492 54.840 -0.009 0.000 0.843 117 L CB -0.063 41.968 42.059 -0.047 0.000 1.107 117 L HN 0.440 nan 8.230 nan 0.000 0.487 118 P HA 0.073 nan 4.420 nan 0.000 0.230 118 P C 0.303 177.650 177.300 0.078 0.000 1.791 118 P CA 0.303 63.443 63.100 0.067 0.000 1.020 118 P CB -0.359 31.366 31.700 0.041 0.000 1.977 119 I N -2.859 117.774 120.570 0.105 0.000 4.240 119 I HA 0.433 4.609 4.170 0.009 0.000 0.331 119 I C 0.658 176.852 176.117 0.129 0.000 1.381 119 I CA -0.382 60.980 61.300 0.104 0.000 1.136 119 I CB 0.261 38.309 38.000 0.080 0.000 1.137 119 I HN 0.210 nan 8.210 nan 0.000 0.411 120 G N 1.385 110.291 108.800 0.178 0.000 2.804 120 G HA2 0.257 4.222 3.960 0.009 0.000 0.230 120 G HA3 0.257 4.222 3.960 0.009 0.000 0.230 120 G C 0.087 175.062 174.900 0.124 0.000 1.386 120 G CA -0.089 45.125 45.100 0.189 0.000 0.875 120 G HN 1.763 nan 8.290 nan 0.000 0.557 121 G N -1.242 107.613 108.800 0.091 0.000 2.428 121 G HA2 0.405 4.370 3.960 0.009 0.000 0.681 121 G HA3 0.405 4.370 3.960 0.009 0.000 0.681 121 G C -0.456 174.466 174.900 0.038 0.000 1.340 121 G CA 0.513 45.646 45.100 0.055 0.000 0.915 121 G HN 1.936 nan 8.290 nan 0.000 0.645 122 N N 0.005 118.708 118.700 0.005 0.000 2.395 122 N HA 0.348 5.094 4.740 0.009 0.000 0.246 122 N C 1.160 176.678 175.510 0.014 0.000 1.246 122 N CA 1.330 54.368 53.050 -0.019 0.000 0.879 122 N CB 0.258 38.722 38.487 -0.039 0.000 1.098 122 N HN 1.496 nan 8.380 nan 0.000 0.444 123 S N 0.149 115.856 115.700 0.011 0.000 3.628 123 S HA -0.145 4.330 4.470 0.009 0.000 0.373 123 S C -0.659 174.002 174.600 0.101 0.000 0.968 123 S CA 0.903 59.138 58.200 0.058 0.000 1.215 123 S CB -1.692 61.537 63.200 0.048 0.000 0.912 123 S HN 0.708 nan 8.310 nan 0.000 0.495 124 T N 0.936 115.566 114.554 0.127 0.000 2.893 124 T HA 0.594 4.949 4.350 0.009 0.000 0.293 124 T C -0.571 174.301 174.700 0.287 0.000 1.027 124 T CA -0.542 61.669 62.100 0.186 0.000 0.988 124 T CB 1.846 70.815 68.868 0.167 0.000 1.043 124 T HN 0.484 nan 8.240 nan 0.000 0.461 125 H N 0.783 119.964 119.070 0.186 0.000 3.275 125 H HA 0.573 5.136 4.556 0.011 0.000 0.326 125 H C -1.028 174.400 175.328 0.167 0.000 1.096 125 H CA -0.649 55.526 56.048 0.212 0.000 1.579 125 H CB 0.502 30.401 29.762 0.227 0.000 1.834 125 H HN 0.845 nan 8.280 nan 0.000 0.510 126 A N 4.318 127.354 122.820 0.361 0.000 2.306 126 A HA 0.588 4.913 4.320 0.009 0.000 0.314 126 A C -0.723 176.947 177.584 0.143 0.000 1.164 126 A CA -0.531 51.652 52.037 0.243 0.000 0.822 126 A CB 1.147 20.296 19.000 0.247 0.000 1.130 126 A HN 0.371 nan 8.150 nan 0.000 0.496 127 V N 3.571 123.486 119.914 0.002 0.000 2.487 127 V HA 0.436 4.561 4.120 0.009 0.000 0.298 127 V C -0.409 175.671 176.094 -0.022 0.000 1.028 127 V CA -0.172 62.097 62.300 -0.052 0.000 0.860 127 V CB 1.371 33.091 31.823 -0.172 0.000 0.991 127 V HN 0.742 nan 8.190 nan 0.000 0.427 128 I N 4.327 124.933 120.570 0.060 0.000 2.436 128 I HA 0.535 4.710 4.170 0.009 0.000 0.289 128 I C 0.116 176.338 176.117 0.176 0.000 1.010 128 I CA -0.287 61.078 61.300 0.108 0.000 1.098 128 I CB 2.358 40.448 38.000 0.150 0.000 1.266 128 I HN 0.738 nan 8.210 nan 0.000 0.434 129 T N 2.892 117.489 114.554 0.072 0.000 2.856 129 T HA 0.931 5.287 4.350 0.009 0.000 0.283 129 T C -0.559 174.074 174.700 -0.112 0.000 1.008 129 T CA -0.660 61.495 62.100 0.093 0.000 0.997 129 T CB 2.269 71.128 68.868 -0.016 0.000 0.992 129 T HN 0.790 nan 8.240 nan 0.000 0.454 130 A N 2.043 124.815 122.820 -0.081 0.000 2.610 130 A HA 0.665 4.990 4.320 0.009 0.000 0.291 130 A C -1.209 176.460 177.584 0.141 0.000 1.086 130 A CA -0.963 50.908 52.037 -0.277 0.000 0.677 130 A CB 1.053 19.383 19.000 -1.117 0.000 1.278 130 A HN 0.803 nan 8.150 nan 0.000 0.414 131 D N 0.647 121.132 120.400 0.141 0.000 2.344 131 D HA 0.533 5.178 4.640 0.009 0.000 0.244 131 D C -0.320 176.068 176.300 0.147 0.000 1.134 131 D CA 0.809 54.939 54.000 0.217 0.000 0.930 131 D CB 1.251 42.161 40.800 0.183 0.000 1.175 131 D HN 0.384 nan 8.370 nan 0.000 0.437 132 T N -0.611 113.992 114.554 0.082 0.000 2.861 132 T HA 0.521 4.876 4.350 0.009 0.000 0.287 132 T C 0.694 175.431 174.700 0.062 0.000 1.003 132 T CA -0.093 62.067 62.100 0.101 0.000 0.977 132 T CB 1.665 70.589 68.868 0.094 0.000 0.996 132 T HN 0.503 nan 8.240 nan 0.000 0.448 133 G N 2.492 111.367 108.800 0.125 0.000 2.137 133 G HA2 -0.194 3.771 3.960 0.009 0.000 0.237 133 G HA3 -0.194 3.771 3.960 0.009 0.000 0.237 133 G C 0.090 175.001 174.900 0.019 0.000 1.002 133 G CA -0.311 44.826 45.100 0.061 0.000 0.702 133 G HN 0.678 nan 8.290 nan 0.000 0.515 134 L N -0.127 121.124 121.223 0.046 0.000 2.456 134 L HA 0.216 4.561 4.340 0.009 0.000 0.272 134 L C -0.278 176.613 176.870 0.036 0.000 1.189 134 L CA -1.446 53.415 54.840 0.034 0.000 0.846 134 L CB 0.581 42.665 42.059 0.042 0.000 1.111 134 L HN -0.056 nan 8.230 nan 0.000 0.475 135 P HA -0.078 nan 4.420 nan 0.000 0.226 135 P C 1.019 178.335 177.300 0.027 0.000 1.153 135 P CA 0.875 63.989 63.100 0.023 0.000 0.777 135 P CB 0.204 31.911 31.700 0.012 0.000 0.794 136 T N -5.682 108.888 114.554 0.025 0.000 2.975 136 T HA 0.592 4.948 4.350 0.009 0.000 0.261 136 T C 0.484 175.199 174.700 0.025 0.000 0.984 136 T CA -0.043 62.070 62.100 0.022 0.000 0.911 136 T CB 0.233 69.110 68.868 0.015 0.000 1.127 136 T HN 0.051 nan 8.240 nan 0.000 0.514 137 A N 0.637 123.476 122.820 0.031 0.000 2.455 137 A HA 0.676 5.002 4.320 0.009 0.000 0.300 137 A C 0.673 178.286 177.584 0.049 0.000 1.040 137 A CA -0.791 51.266 52.037 0.034 0.000 0.697 137 A CB 1.544 20.559 19.000 0.024 0.000 1.265 137 A HN 0.060 nan 8.150 nan 0.000 0.407 138 K N 1.192 121.625 120.400 0.056 0.000 2.097 138 K HA -0.142 4.184 4.320 0.009 0.000 0.206 138 K C 0.941 177.599 176.600 0.097 0.000 1.049 138 K CA 1.513 57.846 56.287 0.076 0.000 0.933 138 K CB -0.391 32.152 32.500 0.072 0.000 0.717 138 K HN 0.801 nan 8.250 nan 0.000 0.442 139 M N -0.934 118.712 119.600 0.077 0.000 7.319 139 M HA -0.321 4.164 4.480 0.009 0.000 0.330 139 M C 0.996 177.435 176.300 0.231 0.000 0.480 139 M CA 1.836 57.170 55.300 0.057 0.000 1.311 139 M CB -1.730 30.868 32.600 -0.004 0.000 0.421 139 M HN 0.078 nan 8.290 nan 0.000 0.884 140 F N 1.183 121.164 119.950 0.051 0.000 2.660 140 F HA 0.210 4.743 4.527 0.011 0.000 0.297 140 F C 2.071 177.887 175.800 0.027 0.000 1.132 140 F CA 0.339 58.357 58.000 0.029 0.000 1.372 140 F CB -1.190 37.830 39.000 0.032 0.000 1.003 140 F HN 0.433 nan 8.300 nan 0.000 0.524 141 T N -0.586 114.093 114.554 0.208 0.000 2.737 141 T HA -0.192 4.164 4.350 0.009 0.000 0.269 141 T C 1.205 175.938 174.700 0.055 0.000 1.040 141 T CA 1.731 63.916 62.100 0.141 0.000 1.142 141 T CB -0.061 68.889 68.868 0.137 0.000 0.861 141 T HN 0.113 nan 8.240 nan 0.000 0.456 142 D N 0.469 120.891 120.400 0.036 0.000 2.319 142 D HA 0.158 4.804 4.640 0.009 0.000 0.230 142 D C 1.540 177.810 176.300 -0.051 0.000 1.094 142 D CA -0.087 53.899 54.000 -0.023 0.000 0.856 142 D CB -0.054 40.738 40.800 -0.015 0.000 0.915 142 D HN 0.178 nan 8.370 nan 0.000 0.517 143 L N 1.029 122.215 121.223 -0.063 0.000 2.187 143 L HA -0.166 4.179 4.340 0.009 0.000 0.213 143 L C 2.385 179.193 176.870 -0.103 0.000 1.100 143 L CA 1.494 56.245 54.840 -0.148 0.000 0.765 143 L CB -0.843 41.091 42.059 -0.209 0.000 0.904 143 L HN 0.114 nan 8.230 nan 0.000 0.437 144 T N -4.589 109.924 114.554 -0.068 0.000 3.051 144 T HA -0.174 4.181 4.350 0.009 0.000 0.269 144 T C 1.746 176.409 174.700 -0.062 0.000 1.127 144 T CA 0.966 63.029 62.100 -0.062 0.000 1.107 144 T CB -0.330 68.502 68.868 -0.060 0.000 0.898 144 T HN 0.332 nan 8.240 nan 0.000 0.517 145 K N 0.356 120.718 120.400 -0.063 0.000 2.365 145 K HA 0.270 4.595 4.320 0.009 0.000 0.197 145 K C 0.488 177.063 176.600 -0.041 0.000 1.042 145 K CA -0.027 56.230 56.287 -0.050 0.000 0.987 145 K CB -0.093 32.379 32.500 -0.045 0.000 0.779 145 K HN 0.408 nan 8.250 nan 0.000 0.484 146 L N 2.127 123.318 121.223 -0.053 0.000 2.456 146 L HA 0.037 4.383 4.340 0.009 0.000 0.272 146 L C 0.180 177.034 176.870 -0.026 0.000 1.189 146 L CA 0.431 55.246 54.840 -0.041 0.000 0.846 146 L CB 0.315 42.333 42.059 -0.067 0.000 1.111 146 L HN 0.010 nan 8.230 nan 0.000 0.475 147 K N 1.498 121.892 120.400 -0.010 0.000 2.281 147 K HA 0.469 4.794 4.320 0.009 0.000 0.242 147 K C -0.816 175.786 176.600 0.004 0.000 0.971 147 K CA -0.961 55.323 56.287 -0.004 0.000 0.834 147 K CB 2.467 34.966 32.500 -0.001 0.000 1.181 147 K HN 0.416 nan 8.250 nan 0.000 0.435 148 V N -0.498 119.420 119.914 0.006 0.000 2.814 148 V HA 0.199 4.325 4.120 0.009 0.000 0.307 148 V C 1.026 177.126 176.094 0.009 0.000 1.089 148 V CA 1.036 63.343 62.300 0.012 0.000 1.212 148 V CB -0.146 31.689 31.823 0.019 0.000 0.912 148 V HN 1.087 nan 8.190 nan 0.000 0.497 149 G N 2.383 111.183 108.800 0.000 0.000 2.241 149 G HA2 -0.220 3.746 3.960 0.009 0.000 0.244 149 G HA3 -0.220 3.746 3.960 0.009 0.000 0.244 149 G C -0.035 174.856 174.900 -0.016 0.000 0.998 149 G CA 0.264 45.360 45.100 -0.007 0.000 0.621 149 G HN 0.941 nan 8.290 nan 0.000 0.519 150 D N 1.378 121.778 120.400 -0.001 0.000 2.382 150 D HA 0.478 5.123 4.640 0.009 0.000 0.240 150 D C 0.749 177.042 176.300 -0.012 0.000 1.146 150 D CA 0.405 54.414 54.000 0.014 0.000 0.897 150 D CB 0.683 41.504 40.800 0.036 0.000 1.197 150 D HN 0.420 nan 8.370 nan 0.000 0.432 151 K N 0.806 121.193 120.400 -0.021 0.000 2.123 151 K HA 0.586 4.912 4.320 0.009 0.000 0.259 151 K C -0.432 176.109 176.600 -0.099 0.000 0.960 151 K CA -0.769 55.410 56.287 -0.181 0.000 0.872 151 K CB 1.471 33.855 32.500 -0.194 0.000 1.079 151 K HN 0.397 nan 8.250 nan 0.000 0.440 152 F N -1.079 118.625 119.950 -0.410 0.000 2.643 152 F HA 0.568 5.100 4.527 0.008 0.000 0.314 152 F C -1.540 173.907 175.800 -0.589 0.000 1.096 152 F CA -1.304 56.506 58.000 -0.317 0.000 0.953 152 F CB 0.989 39.925 39.000 -0.107 0.000 1.345 152 F HN 0.320 nan 8.300 nan 0.000 0.468 153 Y N 1.010 121.464 120.300 0.256 0.000 2.373 153 Y HA 0.626 5.182 4.550 0.011 0.000 0.336 153 Y C -0.878 175.133 175.900 0.185 0.000 0.979 153 Y CA -1.343 56.790 58.100 0.055 0.000 1.080 153 Y CB 2.259 40.660 38.460 -0.099 0.000 1.190 153 Y HN 0.560 nan 8.280 nan 0.000 0.446 154 V N 3.912 123.965 119.914 0.232 0.000 2.347 154 V HA 0.283 4.409 4.120 0.009 0.000 0.280 154 V C -0.705 175.415 176.094 0.045 0.000 1.021 154 V CA -0.840 61.572 62.300 0.187 0.000 0.847 154 V CB 0.393 32.333 31.823 0.195 0.000 0.990 154 V HN 0.691 nan 8.190 nan 0.000 0.444 155 H N 4.138 123.111 119.070 -0.161 0.000 2.517 155 H HA 0.556 5.117 4.556 0.009 0.000 0.317 155 H C 0.216 175.471 175.328 -0.122 0.000 1.080 155 H CA -0.386 55.537 56.048 -0.209 0.000 1.301 155 H CB 0.875 30.222 29.762 -0.692 0.000 1.425 155 H HN 0.850 nan 8.280 nan 0.000 0.471 156 N N 1.566 120.357 118.700 0.153 0.000 3.091 156 N HA 0.140 4.885 4.740 0.009 0.000 0.329 156 N C 0.837 176.573 175.510 0.376 0.000 1.430 156 N CA -0.882 52.302 53.050 0.224 0.000 0.755 156 N CB 0.453 39.008 38.487 0.113 0.000 1.626 156 N HN 0.487 nan 8.380 nan 0.000 0.614 157 I N -3.884 116.878 120.570 0.320 0.000 2.567 157 I HA -0.053 4.123 4.170 0.009 0.000 0.257 157 I C 1.885 178.047 176.117 0.074 0.000 1.184 157 I CA 1.223 62.611 61.300 0.145 0.000 1.451 157 I CB -0.164 37.863 38.000 0.045 0.000 1.089 157 I HN 0.560 nan 8.210 nan 0.000 0.441 158 K N 1.625 122.077 120.400 0.088 0.000 2.168 158 K HA 0.048 4.373 4.320 0.009 0.000 0.201 158 K C 0.544 177.183 176.600 0.066 0.000 1.049 158 K CA 1.028 57.350 56.287 0.059 0.000 0.974 158 K CB 0.426 32.957 32.500 0.052 0.000 0.792 158 K HN 0.743 nan 8.250 nan 0.000 0.463 159 E N -1.309 118.943 120.200 0.086 0.000 2.435 159 E HA 0.214 4.570 4.350 0.009 0.000 0.277 159 E C -1.456 175.174 176.600 0.050 0.000 1.106 159 E CA -1.058 55.387 56.400 0.075 0.000 0.868 159 E CB 1.384 31.126 29.700 0.070 0.000 1.454 159 E HN -0.159 nan 8.360 nan 0.000 0.452 160 V N 1.334 121.266 119.914 0.031 0.000 2.435 160 V HA 0.431 4.557 4.120 0.009 0.000 0.290 160 V C -0.194 175.896 176.094 -0.006 0.000 1.030 160 V CA -0.489 61.738 62.300 -0.121 0.000 0.881 160 V CB 1.157 32.843 31.823 -0.227 0.000 0.983 160 V HN 0.569 nan 8.190 nan 0.000 0.445 161 M N 4.076 123.650 119.600 -0.044 0.000 2.294 161 M HA 0.712 5.198 4.480 0.009 0.000 0.335 161 M C -0.096 176.101 176.300 -0.172 0.000 1.079 161 M CA -0.424 54.852 55.300 -0.040 0.000 0.982 161 M CB 1.990 34.652 32.600 0.103 0.000 1.651 161 M HN 0.682 nan 8.290 nan 0.000 0.437 162 A N 3.293 125.883 122.820 -0.384 0.000 2.301 162 A HA 0.765 5.090 4.320 0.009 0.000 0.312 162 A C -1.611 175.482 177.584 -0.819 0.000 1.182 162 A CA -0.299 51.368 52.037 -0.616 0.000 0.826 162 A CB 0.452 19.165 19.000 -0.479 0.000 1.134 162 A HN 0.783 nan 8.150 nan 0.000 0.501 163 Y N -0.080 119.713 120.300 -0.845 0.000 2.536 163 Y HA 0.564 5.118 4.550 0.007 0.000 0.347 163 Y C 0.218 175.581 175.900 -0.895 0.000 1.000 163 Y CA -0.426 57.141 58.100 -0.889 0.000 1.051 163 Y CB 2.300 39.967 38.460 -1.322 0.000 1.259 163 Y HN 0.724 nan 8.280 nan 0.000 0.468 164 Q N 1.844 121.297 119.800 -0.579 0.000 2.325 164 Q HA 0.531 4.877 4.340 0.009 0.000 0.270 164 Q C -1.635 174.138 176.000 -0.377 0.000 1.020 164 Q CA -0.821 54.699 55.803 -0.473 0.000 0.785 164 Q CB 1.720 30.179 28.738 -0.465 0.000 1.259 164 Q HN 0.618 nan 8.270 nan 0.000 0.452 165 V N 4.505 124.342 119.914 -0.129 0.000 2.540 165 V HA -0.056 4.069 4.120 0.009 0.000 0.297 165 V C 0.458 176.538 176.094 -0.022 0.000 1.024 165 V CA 1.067 63.369 62.300 0.004 0.000 1.105 165 V CB 0.611 32.471 31.823 0.062 0.000 0.938 165 V HN 0.959 nan 8.190 nan 0.000 0.482 166 D N 2.037 122.456 120.400 0.030 0.000 2.514 166 D HA 0.131 4.777 4.640 0.009 0.000 0.225 166 D C 0.306 176.638 176.300 0.053 0.000 1.159 166 D CA -0.122 53.931 54.000 0.087 0.000 0.823 166 D CB 0.451 41.406 40.800 0.257 0.000 1.097 166 D HN 0.561 nan 8.370 nan 0.000 0.519 167 Q N 0.428 120.237 119.800 0.015 0.000 2.327 167 Q HA 0.527 4.872 4.340 0.009 0.000 0.265 167 Q C -2.209 173.780 176.000 -0.018 0.000 0.993 167 Q CA -0.766 55.030 55.803 -0.012 0.000 0.885 167 Q CB 2.532 31.241 28.738 -0.049 0.000 1.379 167 Q HN -0.041 nan 8.270 nan 0.000 0.408 168 V N 4.262 124.166 119.914 -0.016 0.000 2.540 168 V HA 0.659 4.784 4.120 0.009 0.000 0.302 168 V C -0.801 175.283 176.094 -0.018 0.000 1.035 168 V CA -0.488 61.799 62.300 -0.021 0.000 0.873 168 V CB 1.691 33.500 31.823 -0.024 0.000 0.992 168 V HN 0.831 nan 8.190 nan 0.000 0.428 169 K N 2.940 123.332 120.400 -0.014 0.000 2.555 169 K HA 0.854 5.179 4.320 0.009 0.000 0.279 169 K C -2.111 174.493 176.600 0.006 0.000 0.986 169 K CA -0.864 55.420 56.287 -0.005 0.000 0.880 169 K CB 2.512 35.011 32.500 -0.002 0.000 1.474 169 K HN 0.250 nan 8.250 nan 0.000 0.433 170 V N 2.588 122.510 119.914 0.012 0.000 2.459 170 V HA 0.543 4.668 4.120 0.009 0.000 0.295 170 V C -0.098 176.041 176.094 0.075 0.000 1.029 170 V CA -0.646 61.675 62.300 0.034 0.000 0.874 170 V CB 1.045 32.864 31.823 -0.007 0.000 0.985 170 V HN 0.804 nan 8.190 nan 0.000 0.438 171 I N 1.098 121.731 120.570 0.105 0.000 3.042 171 I HA 0.750 4.926 4.170 0.009 0.000 0.310 171 I C -0.053 176.107 176.117 0.071 0.000 1.117 171 I CA -1.012 60.338 61.300 0.084 0.000 1.003 171 I CB 2.199 40.230 38.000 0.051 0.000 1.228 171 I HN 0.758 nan 8.210 nan 0.000 0.443 172 E N 2.621 122.804 120.200 -0.028 0.000 2.373 172 E HA 0.303 4.658 4.350 0.009 0.000 0.263 172 E C -2.216 174.332 176.600 -0.086 0.000 1.073 172 E CA -1.490 54.822 56.400 -0.145 0.000 0.894 172 E CB 0.620 30.216 29.700 -0.173 0.000 1.008 172 E HN 0.406 nan 8.360 nan 0.000 0.420 173 P HA -0.168 nan 4.420 nan 0.000 0.218 173 P C 0.961 178.262 177.300 0.000 0.000 1.148 173 P CA 1.740 64.855 63.100 0.026 0.000 0.822 173 P CB 0.047 31.774 31.700 0.044 0.000 0.784 174 T N -6.000 108.436 114.554 -0.196 0.000 3.145 174 T HA 0.138 4.493 4.350 0.009 0.000 0.255 174 T C 0.548 174.670 174.700 -0.964 0.000 1.039 174 T CA -0.425 61.336 62.100 -0.565 0.000 0.928 174 T CB -0.911 67.754 68.868 -0.338 0.000 1.029 174 T HN -0.120 nan 8.240 nan 0.000 0.554 175 N N 1.170 119.553 118.700 -0.528 0.000 2.415 175 N HA 0.230 4.976 4.740 0.009 0.000 0.246 175 N C -0.545 174.827 175.510 -0.230 0.000 1.078 175 N CA -1.313 51.509 53.050 -0.379 0.000 0.942 175 N CB 0.036 38.431 38.487 -0.154 0.000 1.140 175 N HN 0.133 nan 8.380 nan 0.000 0.501 176 F N 0.821 120.770 119.950 -0.002 0.000 2.664 176 F HA 0.258 4.789 4.527 0.008 0.000 0.303 176 F C 1.357 177.154 175.800 -0.006 0.000 1.092 176 F CA -0.599 57.395 58.000 -0.010 0.000 1.305 176 F CB 0.068 39.056 39.000 -0.020 0.000 1.054 176 F HN 0.375 nan 8.300 nan 0.000 0.565 177 D N 0.510 120.982 120.400 0.120 0.000 2.182 177 D HA -0.170 4.475 4.640 0.009 0.000 0.201 177 D C 1.334 177.690 176.300 0.094 0.000 0.986 177 D CA 1.432 55.484 54.000 0.088 0.000 0.847 177 D CB -0.131 40.695 40.800 0.044 0.000 0.942 177 D HN 0.309 nan 8.370 nan 0.000 0.467 178 D N -0.323 120.132 120.400 0.092 0.000 2.340 178 D HA 0.055 4.700 4.640 0.009 0.000 0.220 178 D C 1.489 177.868 176.300 0.133 0.000 1.039 178 D CA 0.078 54.132 54.000 0.090 0.000 0.866 178 D CB 0.635 41.469 40.800 0.057 0.000 0.913 178 D HN 0.281 nan 8.370 nan 0.000 0.523 179 L N 0.197 121.464 121.223 0.072 0.000 2.693 179 L HA 0.235 4.580 4.340 0.009 0.000 0.235 179 L C 0.752 177.483 176.870 -0.231 0.000 1.127 179 L CA 0.092 54.852 54.840 -0.133 0.000 0.914 179 L CB 0.429 42.433 42.059 -0.090 0.000 1.193 179 L HN -0.163 nan 8.230 nan 0.000 0.502 180 L N -0.006 121.237 121.223 0.033 0.000 2.416 180 L HA 0.371 4.716 4.340 0.009 0.000 0.262 180 L C 0.273 177.306 176.870 0.270 0.000 1.093 180 L CA -0.903 53.988 54.840 0.085 0.000 0.801 180 L CB 1.456 43.570 42.059 0.093 0.000 1.191 180 L HN -0.105 nan 8.230 nan 0.000 0.459 181 I N 1.263 121.966 120.570 0.221 0.000 2.683 181 I HA -0.033 4.142 4.170 0.009 0.000 0.286 181 I C -0.312 175.952 176.117 0.245 0.000 1.175 181 I CA 0.129 61.594 61.300 0.275 0.000 1.429 181 I CB 0.662 38.769 38.000 0.178 0.000 1.371 181 I HN 0.169 nan 8.210 nan 0.000 0.569 182 V N 8.683 128.767 119.914 0.282 0.000 2.333 182 V HA 0.243 4.368 4.120 0.009 0.000 0.274 182 V C -2.104 174.122 176.094 0.220 0.000 1.028 182 V CA -1.889 60.551 62.300 0.234 0.000 0.851 182 V CB 0.914 32.890 31.823 0.255 0.000 1.000 182 V HN 0.594 nan 8.190 nan 0.000 0.456 183 P HA 0.215 nan 4.420 nan 0.000 0.264 183 P C 1.014 178.382 177.300 0.114 0.000 1.183 183 P CA 1.278 64.446 63.100 0.113 0.000 0.763 183 P CB 0.617 32.365 31.700 0.080 0.000 0.807 184 G N 0.847 109.645 108.800 -0.003 0.000 2.175 184 G HA2 -0.166 3.800 3.960 0.009 0.000 0.244 184 G HA3 -0.166 3.800 3.960 0.009 0.000 0.244 184 G C 0.042 174.666 174.900 -0.461 0.000 0.982 184 G CA -0.360 44.631 45.100 -0.181 0.000 0.641 184 G HN 0.693 nan 8.290 nan 0.000 0.527 185 H N -0.332 118.624 119.070 -0.191 0.000 2.821 185 H HA 0.547 5.106 4.556 0.004 0.000 0.373 185 H C -1.594 173.528 175.328 -0.343 0.000 1.165 185 H CA -0.575 55.220 56.048 -0.422 0.000 1.154 185 H CB 2.379 31.622 29.762 -0.865 0.000 1.765 185 H HN 0.155 nan 8.280 nan 0.000 0.549 186 D N 1.976 122.234 120.400 -0.237 0.000 2.454 186 D HA 0.178 4.823 4.640 0.009 0.000 0.247 186 D C -1.201 175.166 176.300 0.112 0.000 1.129 186 D CA -0.296 53.700 54.000 -0.008 0.000 0.877 186 D CB 0.064 40.878 40.800 0.023 0.000 1.082 186 D HN 0.254 nan 8.370 nan 0.000 0.537 187 Y N 1.276 121.688 120.300 0.187 0.000 2.468 187 Y HA 0.584 5.136 4.550 0.004 0.000 0.342 187 Y C 0.067 175.997 175.900 0.050 0.000 1.021 187 Y CA -1.082 57.050 58.100 0.053 0.000 1.079 187 Y CB 2.159 40.340 38.460 -0.465 0.000 1.226 187 Y HN 0.035 nan 8.280 nan 0.000 0.460 188 V N 2.063 122.048 119.914 0.118 0.000 2.588 188 V HA 0.494 4.620 4.120 0.009 0.000 0.304 188 V C -0.547 175.680 176.094 0.222 0.000 1.042 188 V CA -0.759 61.582 62.300 0.068 0.000 0.877 188 V CB 2.162 33.784 31.823 -0.335 0.000 0.996 188 V HN 0.822 nan 8.190 nan 0.000 0.425 189 T N 6.122 120.827 114.554 0.252 0.000 2.823 189 T HA 0.635 4.991 4.350 0.009 0.000 0.279 189 T C -0.409 174.299 174.700 0.013 0.000 0.998 189 T CA -0.344 61.843 62.100 0.145 0.000 0.994 189 T CB 0.991 69.994 68.868 0.226 0.000 0.960 189 T HN 0.365 nan 8.240 nan 0.000 0.448 190 L N 3.989 125.142 121.223 -0.117 0.000 2.264 190 L HA 0.614 4.959 4.340 0.009 0.000 0.289 190 L C -0.457 176.404 176.870 -0.015 0.000 1.044 190 L CA -0.751 53.998 54.840 -0.151 0.000 0.807 190 L CB 1.066 42.773 42.059 -0.587 0.000 1.192 190 L HN 0.378 nan 8.230 nan 0.000 0.425 191 L N 3.071 124.408 121.223 0.190 0.000 2.362 191 L HA 0.737 5.083 4.340 0.009 0.000 0.275 191 L C -0.383 176.718 176.870 0.385 0.000 0.998 191 L CA 0.202 55.177 54.840 0.224 0.000 0.820 191 L CB 2.188 44.372 42.059 0.208 0.000 1.270 191 L HN 0.659 nan 8.230 nan 0.000 0.415 192 T N 2.628 117.340 114.554 0.264 0.000 2.754 192 T HA 0.468 4.824 4.350 0.009 0.000 0.296 192 T C -0.963 173.684 174.700 -0.088 0.000 1.205 192 T CA -0.454 61.770 62.100 0.206 0.000 1.009 192 T CB 0.898 69.920 68.868 0.256 0.000 1.368 192 T HN 0.832 nan 8.240 nan 0.000 0.509 193 C N 1.027 120.118 119.300 -0.348 0.000 2.459 193 C HA 0.938 5.404 4.460 0.009 0.000 0.374 193 C C 0.492 175.385 174.990 -0.161 0.000 1.241 193 C CA -0.411 58.363 59.018 -0.406 0.000 2.352 193 C CB 0.065 27.384 27.740 -0.702 0.000 2.490 193 C HN 0.946 nan 8.230 nan 0.000 0.583 194 T N 1.548 116.044 114.554 -0.097 0.000 2.802 194 T HA 0.608 4.964 4.350 0.009 0.000 0.311 194 T C -3.033 171.656 174.700 -0.019 0.000 1.405 194 T CA -0.424 61.656 62.100 -0.034 0.000 1.016 194 T CB 1.648 70.504 68.868 -0.019 0.000 1.352 194 T HN 0.551 nan 8.240 nan 0.000 0.498 195 P HA 0.133 nan 4.420 nan 0.000 0.270 195 P C -1.032 176.288 177.300 0.033 0.000 1.227 195 P CA -0.200 62.895 63.100 -0.008 0.000 0.788 195 P CB 0.060 31.744 31.700 -0.025 0.000 0.926 196 Y N 3.266 123.532 120.300 -0.056 0.000 2.865 196 Y HA -0.112 4.444 4.550 0.009 0.000 0.338 196 Y C 1.152 177.026 175.900 -0.044 0.000 1.269 196 Y CA 0.655 58.727 58.100 -0.047 0.000 1.585 196 Y CB -0.358 38.082 38.460 -0.034 0.000 1.224 196 Y HN 0.324 nan 8.280 nan 0.000 0.554 197 M N 4.835 124.148 119.600 -0.479 0.000 2.856 197 M HA -0.313 4.172 4.480 0.009 0.000 0.189 197 M C -0.064 176.109 176.300 -0.210 0.000 0.612 197 M CA 1.085 56.121 55.300 -0.441 0.000 0.673 197 M CB -2.430 29.792 32.600 -0.629 0.000 2.440 197 M HN 0.819 nan 8.290 nan 0.000 0.437 198 I N -1.804 118.682 120.570 -0.139 0.000 3.878 198 I HA 0.112 4.287 4.170 0.009 0.000 0.273 198 I C 0.928 177.004 176.117 -0.069 0.000 1.165 198 I CA 0.281 61.534 61.300 -0.078 0.000 1.360 198 I CB 0.171 38.148 38.000 -0.039 0.000 1.539 198 I HN 0.263 nan 8.210 nan 0.000 0.447 199 N N 1.007 119.662 118.700 -0.074 0.000 2.850 199 N HA -0.160 4.585 4.740 0.009 0.000 0.249 199 N C 1.044 176.513 175.510 -0.068 0.000 1.060 199 N CA 1.400 54.379 53.050 -0.117 0.000 0.825 199 N CB -1.613 36.763 38.487 -0.186 0.000 1.132 199 N HN 0.560 nan 8.380 nan 0.000 0.564 200 T N -4.327 110.249 114.554 0.036 0.000 3.055 200 T HA 0.014 4.370 4.350 0.009 0.000 0.265 200 T C 0.624 175.314 174.700 -0.017 0.000 1.111 200 T CA 1.114 63.244 62.100 0.049 0.000 1.118 200 T CB 0.169 69.131 68.868 0.157 0.000 0.909 200 T HN 0.457 nan 8.240 nan 0.000 0.501 201 H N -0.244 118.785 119.070 -0.069 0.000 2.949 201 H HA 0.798 5.359 4.556 0.009 0.000 0.310 201 H C -0.317 174.971 175.328 -0.067 0.000 1.405 201 H CA -1.103 54.915 56.048 -0.050 0.000 1.253 201 H CB 1.105 30.845 29.762 -0.037 0.000 1.932 201 H HN -0.101 nan 8.280 nan 0.000 0.602 202 R N 0.751 121.321 120.500 0.116 0.000 2.686 202 R HA 0.395 4.740 4.340 0.009 0.000 0.286 202 R C -1.326 175.010 176.300 0.061 0.000 0.969 202 R CA -1.102 55.032 56.100 0.057 0.000 0.898 202 R CB 2.326 32.688 30.300 0.104 0.000 1.183 202 R HN 0.419 nan 8.270 nan 0.000 0.456 203 L N 2.699 123.943 121.223 0.034 0.000 2.282 203 L HA 0.463 4.808 4.340 0.009 0.000 0.288 203 L C -1.327 175.560 176.870 0.028 0.000 1.033 203 L CA -0.526 54.326 54.840 0.019 0.000 0.807 203 L CB 0.964 43.021 42.059 -0.004 0.000 1.209 203 L HN 0.380 nan 8.230 nan 0.000 0.423 204 L N 6.283 127.515 121.223 0.015 0.000 2.343 204 L HA 0.517 4.863 4.340 0.009 0.000 0.278 204 L C -0.665 176.190 176.870 -0.025 0.000 0.996 204 L CA -0.263 54.584 54.840 0.011 0.000 0.831 204 L CB 1.899 43.977 42.059 0.032 0.000 1.232 204 L HN 0.286 nan 8.230 nan 0.000 0.413 205 V N 4.111 123.988 119.914 -0.061 0.000 2.313 205 V HA 0.474 4.600 4.120 0.009 0.000 0.278 205 V C 0.207 176.282 176.094 -0.033 0.000 1.017 205 V CA -0.678 61.577 62.300 -0.075 0.000 0.823 205 V CB 1.327 33.053 31.823 -0.161 0.000 1.010 205 V HN 0.655 nan 8.190 nan 0.000 0.443 206 R N 3.293 123.794 120.500 0.003 0.000 2.312 206 R HA 0.682 5.027 4.340 0.009 0.000 0.311 206 R C 0.116 176.488 176.300 0.121 0.000 1.004 206 R CA -0.222 55.889 56.100 0.020 0.000 0.902 206 R CB 1.515 31.718 30.300 -0.162 0.000 1.073 206 R HN 0.819 nan 8.270 nan 0.000 0.457 207 G N 2.411 111.371 108.800 0.267 0.000 2.482 207 G HA2 0.378 4.343 3.960 0.009 0.000 0.317 207 G HA3 0.378 4.343 3.960 0.009 0.000 0.317 207 G C -1.380 173.732 174.900 0.354 0.000 1.241 207 G CA -0.710 44.498 45.100 0.180 0.000 0.967 207 G HN 0.810 nan 8.290 nan 0.000 0.482 208 H N -0.875 118.389 119.070 0.324 0.000 2.502 208 H HA 0.748 5.310 4.556 0.011 0.000 0.338 208 H C 0.344 175.678 175.328 0.010 0.000 1.155 208 H CA -1.173 55.051 56.048 0.293 0.000 1.237 208 H CB 1.121 30.991 29.762 0.179 0.000 1.534 208 H HN 0.468 nan 8.280 nan 0.000 0.523 209 R N 1.774 122.257 120.500 -0.029 0.000 2.537 209 R HA 0.268 4.613 4.340 0.009 0.000 0.280 209 R C -0.521 175.642 176.300 -0.229 0.000 1.058 209 R CA 0.067 55.813 56.100 -0.590 0.000 1.057 209 R CB -0.367 29.668 30.300 -0.441 0.000 0.973 209 R HN 0.840 nan 8.270 nan 0.000 0.438 210 I N 0.764 121.140 120.570 -0.324 0.000 2.892 210 I HA 0.661 4.836 4.170 0.009 0.000 0.306 210 I C -2.371 173.681 176.117 -0.109 0.000 1.078 210 I CA -3.259 57.962 61.300 -0.132 0.000 1.032 210 I CB 2.355 40.298 38.000 -0.096 0.000 1.229 210 I HN 0.476 nan 8.210 nan 0.000 0.435 211 P HA 0.153 nan 4.420 nan 0.000 0.269 211 P C -1.710 175.655 177.300 0.109 0.000 1.209 211 P CA 0.501 63.607 63.100 0.010 0.000 0.776 211 P CB 0.080 31.780 31.700 0.001 0.000 0.876 212 Y N 1.694 121.967 120.300 -0.046 0.000 2.442 212 Y HA 0.486 5.041 4.550 0.008 0.000 0.330 212 Y C -1.871 174.021 175.900 -0.013 0.000 1.100 212 Y CA -0.831 57.262 58.100 -0.012 0.000 1.034 212 Y CB 1.419 39.886 38.460 0.012 0.000 1.285 212 Y HN 0.107 nan 8.280 nan 0.000 0.440 213 V N 5.805 125.371 119.914 -0.579 0.000 2.483 213 V HA 0.776 4.901 4.120 0.009 0.000 0.297 213 V C 0.099 175.691 176.094 -0.836 0.000 1.027 213 V CA -0.575 61.397 62.300 -0.546 0.000 0.855 213 V CB 1.242 32.915 31.823 -0.249 0.000 0.995 213 V HN 1.025 nan 8.190 nan 0.000 0.424 214 A N 3.844 126.235 122.820 -0.715 0.000 2.445 214 A HA 0.558 4.883 4.320 0.009 0.000 0.242 214 A C 0.397 177.834 177.584 -0.245 0.000 1.075 214 A CA 0.955 52.693 52.037 -0.499 0.000 0.777 214 A CB 0.088 19.007 19.000 -0.134 0.000 1.013 214 A HN 1.356 nan 8.150 nan 0.000 0.493 215 E N 0.000 120.122 120.200 -0.131 0.000 2.725 215 E HA 0.000 4.355 4.350 0.009 0.000 0.291 215 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 215 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440