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 1u6m_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLIRSATKED GQAIARLVLV ILKDMELPIL EEVSEEQMID LLAEATAYPT DATA SEQUENCE YRYGYQRILV YEHAGEVAGI AVGYPAEDEK IIDEPLREVF KKHGLAEDVR DATA SEQUENCE LFIEEETLPN EWYLDTISVD ERFRGMGIGS KLLDALPEVA KASGKQALGL DATA SEQUENCE NVDFDNPGAR KLYASKGFKD VTTMTISGHL YNHMQKEVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.414 174.600 -0.310 0.000 1.055 2 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 2 S CB 0.000 63.278 63.200 0.130 0.000 0.593 3 L N 1.071 121.995 121.223 -0.498 0.000 0.649 3 L HA -0.143 4.197 4.340 -0.001 0.000 0.356 3 L C -1.422 175.138 176.870 -0.517 0.000 1.024 3 L CA 0.774 55.337 54.840 -0.463 0.000 1.223 3 L CB -0.311 41.625 42.059 -0.204 0.000 0.103 3 L HN 0.681 nan 8.230 nan 0.000 0.101 4 I N 1.555 121.953 120.570 -0.287 0.000 2.465 4 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 4 I C 0.108 176.171 176.117 -0.090 0.000 1.014 4 I CA -0.570 60.627 61.300 -0.170 0.000 1.093 4 I CB 1.805 39.762 38.000 -0.073 0.000 1.267 4 I HN 0.532 nan 8.210 nan 0.000 0.431 5 R N 2.729 123.198 120.500 -0.052 0.000 2.799 5 R HA 0.589 4.929 4.340 -0.001 0.000 0.270 5 R C -1.033 175.279 176.300 0.020 0.000 1.010 5 R CA -0.829 55.260 56.100 -0.019 0.000 0.916 5 R CB 1.315 31.601 30.300 -0.025 0.000 1.228 5 R HN 0.389 nan 8.270 nan 0.000 0.469 6 S N 0.598 116.320 115.700 0.037 0.000 2.558 6 S HA 0.182 4.651 4.470 -0.001 0.000 0.291 6 S C 0.344 175.004 174.600 0.101 0.000 1.306 6 S CA 0.158 58.404 58.200 0.077 0.000 1.056 6 S CB 0.592 63.843 63.200 0.086 0.000 0.836 6 S HN 0.646 nan 8.310 nan 0.000 0.504 7 A N 3.141 126.048 122.820 0.145 0.000 2.406 7 A HA 0.549 4.868 4.320 -0.001 0.000 0.243 7 A C 0.774 178.498 177.584 0.233 0.000 1.082 7 A CA -0.196 51.946 52.037 0.175 0.000 0.786 7 A CB 0.050 19.180 19.000 0.217 0.000 1.029 7 A HN 0.865 nan 8.150 nan 0.000 0.495 8 T N -1.561 113.072 114.554 0.131 0.000 2.888 8 T HA 0.472 4.821 4.350 -0.001 0.000 0.288 8 T C 0.620 175.245 174.700 -0.125 0.000 1.063 8 T CA -0.676 61.407 62.100 -0.027 0.000 1.010 8 T CB 1.257 70.087 68.868 -0.064 0.000 1.214 8 T HN 0.521 nan 8.240 nan 0.000 0.533 9 K N 0.449 120.610 120.400 -0.399 0.000 2.209 9 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 9 K C 2.028 178.580 176.600 -0.080 0.000 1.048 9 K CA 1.434 57.563 56.287 -0.264 0.000 0.940 9 K CB 0.003 32.299 32.500 -0.340 0.000 0.729 9 K HN 0.681 nan 8.250 nan 0.000 0.451 10 E N 0.766 120.925 120.200 -0.068 0.000 2.418 10 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 10 E C 0.585 177.192 176.600 0.012 0.000 1.026 10 E CA 0.850 57.237 56.400 -0.022 0.000 0.862 10 E CB -0.086 29.599 29.700 -0.025 0.000 0.799 10 E HN 0.291 nan 8.360 nan 0.000 0.518 11 D N 1.391 121.809 120.400 0.031 0.000 2.363 11 D HA -0.004 4.635 4.640 -0.001 0.000 0.220 11 D C 1.849 178.197 176.300 0.080 0.000 0.994 11 D CA 0.871 54.906 54.000 0.059 0.000 0.890 11 D CB -0.335 40.514 40.800 0.082 0.000 0.906 11 D HN 0.359 nan 8.370 nan 0.000 0.530 12 G N 1.441 110.292 108.800 0.086 0.000 2.703 12 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.222 12 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.222 12 G C 1.526 176.477 174.900 0.086 0.000 1.183 12 G CA 0.799 45.962 45.100 0.105 0.000 0.775 12 G HN 0.226 nan 8.290 nan 0.000 0.615 13 Q N 0.246 120.082 119.800 0.060 0.000 2.124 13 Q HA -0.029 4.311 4.340 -0.001 0.000 0.202 13 Q C 3.033 179.061 176.000 0.048 0.000 0.977 13 Q CA 1.491 57.322 55.803 0.047 0.000 0.850 13 Q CB -0.598 28.162 28.738 0.036 0.000 0.901 13 Q HN 0.510 nan 8.270 nan 0.000 0.429 14 A N 0.843 123.695 122.820 0.053 0.000 1.873 14 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 14 A C 2.173 179.788 177.584 0.052 0.000 1.186 14 A CA 0.995 53.065 52.037 0.055 0.000 0.616 14 A CB -0.662 18.373 19.000 0.059 0.000 0.823 14 A HN 0.298 nan 8.150 nan 0.000 0.442 15 I N 0.029 120.637 120.570 0.063 0.000 2.151 15 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 15 I C 2.981 179.104 176.117 0.011 0.000 1.080 15 I CA 1.200 62.532 61.300 0.053 0.000 1.339 15 I CB -0.409 37.655 38.000 0.107 0.000 1.039 15 I HN 0.363 nan 8.210 nan 0.000 0.409 16 A N 1.055 123.898 122.820 0.039 0.000 1.908 16 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 16 A C 2.387 179.969 177.584 -0.003 0.000 1.181 16 A CA 1.751 53.803 52.037 0.024 0.000 0.627 16 A CB -0.633 18.395 19.000 0.047 0.000 0.818 16 A HN 0.373 nan 8.150 nan 0.000 0.445 17 R N -0.524 119.982 120.500 0.010 0.000 2.096 17 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 17 R C 1.981 178.278 176.300 -0.005 0.000 1.127 17 R CA 1.369 57.473 56.100 0.008 0.000 0.968 17 R CB -0.509 29.806 30.300 0.024 0.000 0.861 17 R HN 0.505 nan 8.270 nan 0.000 0.440 18 L N 0.055 121.270 121.223 -0.014 0.000 2.109 18 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 18 L C 2.318 179.136 176.870 -0.086 0.000 1.086 18 L CA 0.764 55.587 54.840 -0.028 0.000 0.760 18 L CB -0.318 41.734 42.059 -0.011 0.000 0.910 18 L HN 0.009 nan 8.230 nan 0.000 0.437 19 V N -0.047 119.767 119.914 -0.168 0.000 2.453 19 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 19 V C 2.347 178.350 176.094 -0.152 0.000 1.048 19 V CA 1.157 63.265 62.300 -0.320 0.000 1.049 19 V CB -0.204 31.262 31.823 -0.594 0.000 0.672 19 V HN 0.371 nan 8.190 nan 0.000 0.457 20 L N 0.039 121.219 121.223 -0.072 0.000 2.127 20 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 20 L C 2.376 179.242 176.870 -0.007 0.000 1.089 20 L CA 1.733 56.562 54.840 -0.018 0.000 0.757 20 L CB -0.256 41.803 42.059 -0.000 0.000 0.899 20 L HN 0.242 nan 8.230 nan 0.000 0.434 21 V N 0.253 120.158 119.914 -0.015 0.000 2.343 21 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 21 V C 2.473 178.570 176.094 0.006 0.000 1.051 21 V CA 1.737 64.037 62.300 -0.001 0.000 1.036 21 V CB -0.276 31.546 31.823 -0.001 0.000 0.654 21 V HN 0.331 nan 8.190 nan 0.000 0.451 22 I N -0.352 120.213 120.570 -0.009 0.000 2.076 22 I HA -0.177 3.993 4.170 -0.001 0.000 0.237 22 I C 1.088 177.231 176.117 0.042 0.000 1.059 22 I CA 1.040 62.350 61.300 0.017 0.000 1.317 22 I CB -0.337 37.668 38.000 0.009 0.000 1.037 22 I HN 0.169 nan 8.210 nan 0.000 0.398 23 L N 1.197 122.446 121.223 0.042 0.000 2.499 23 L HA -0.053 4.287 4.340 -0.001 0.000 0.281 23 L C 1.106 178.004 176.870 0.047 0.000 1.234 23 L CA 0.360 55.236 54.840 0.062 0.000 0.839 23 L CB 0.078 42.180 42.059 0.073 0.000 1.104 23 L HN 0.395 nan 8.230 nan 0.000 0.500 24 K N 0.183 120.612 120.400 0.050 0.000 10.028 24 K HA -0.238 4.081 4.320 -0.001 0.000 0.508 24 K C 1.124 177.751 176.600 0.044 0.000 0.460 24 K CA 1.402 57.714 56.287 0.042 0.000 1.928 24 K CB -1.347 31.173 32.500 0.032 0.000 0.719 24 K HN 0.865 nan 8.250 nan 0.000 1.112 25 D N 1.610 122.036 120.400 0.043 0.000 2.370 25 D HA 0.163 4.803 4.640 -0.001 0.000 0.256 25 D C 1.100 177.439 176.300 0.066 0.000 1.197 25 D CA 1.328 55.357 54.000 0.048 0.000 0.922 25 D CB -0.356 40.468 40.800 0.039 0.000 0.911 25 D HN 0.298 nan 8.370 nan 0.000 0.517 26 M N -1.416 118.225 119.600 0.068 0.000 2.314 26 M HA 0.321 4.801 4.480 -0.001 0.000 0.383 26 M C 0.712 177.054 176.300 0.070 0.000 0.984 26 M CA 1.078 56.427 55.300 0.082 0.000 0.982 26 M CB 0.780 33.430 32.600 0.083 0.000 1.745 26 M HN 0.277 nan 8.290 nan 0.000 0.600 27 E N 2.035 122.270 120.200 0.059 0.000 2.216 27 E HA -0.209 4.140 4.350 -0.001 0.000 0.162 27 E C -0.879 175.748 176.600 0.044 0.000 1.642 27 E CA 0.926 57.355 56.400 0.047 0.000 0.599 27 E CB -2.215 27.511 29.700 0.043 0.000 1.045 27 E HN 0.554 nan 8.360 nan 0.000 0.308 28 L N 3.008 124.259 121.223 0.047 0.000 2.257 28 L HA 0.330 4.670 4.340 -0.001 0.000 0.290 28 L C -1.077 175.815 176.870 0.037 0.000 1.044 28 L CA -1.791 53.074 54.840 0.042 0.000 0.810 28 L CB 1.457 43.548 42.059 0.053 0.000 1.193 28 L HN 0.254 nan 8.230 nan 0.000 0.425 29 P HA -0.279 nan 4.420 nan 0.000 0.222 29 P C 1.723 179.042 177.300 0.032 0.000 1.155 29 P CA 2.458 65.571 63.100 0.022 0.000 0.890 29 P CB -0.142 31.563 31.700 0.008 0.000 0.790 30 I N -1.112 119.477 120.570 0.032 0.000 2.423 30 I HA -0.192 3.978 4.170 -0.001 0.000 0.254 30 I C 2.652 178.835 176.117 0.111 0.000 1.151 30 I CA 1.602 62.941 61.300 0.065 0.000 1.421 30 I CB -2.052 35.972 38.000 0.041 0.000 1.079 30 I HN -0.072 nan 8.210 nan 0.000 0.431 31 L N 0.717 121.991 121.223 0.085 0.000 2.191 31 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 31 L C 1.936 178.841 176.870 0.059 0.000 1.103 31 L CA 1.050 55.935 54.840 0.076 0.000 0.769 31 L CB -1.111 40.984 42.059 0.060 0.000 0.908 31 L HN 0.731 nan 8.230 nan 0.000 0.438 32 E N -0.114 120.117 120.200 0.052 0.000 2.313 32 E HA 0.321 4.671 4.350 -0.001 0.000 0.272 32 E C 0.777 177.410 176.600 0.055 0.000 1.038 32 E CA 0.441 56.867 56.400 0.044 0.000 0.863 32 E CB 1.169 30.889 29.700 0.033 0.000 1.060 32 E HN 0.134 nan 8.360 nan 0.000 0.402 33 E N -0.736 119.493 120.200 0.048 0.000 4.380 33 E HA -0.187 4.163 4.350 -0.001 0.000 0.319 33 E C 0.049 176.683 176.600 0.056 0.000 0.642 33 E CA 1.200 57.634 56.400 0.056 0.000 1.849 33 E CB -1.916 27.829 29.700 0.075 0.000 1.830 33 E HN 1.572 nan 8.360 nan 0.000 0.473 34 V N 1.836 121.784 119.914 0.058 0.000 2.656 34 V HA 0.755 4.875 4.120 -0.001 0.000 0.307 34 V C 0.103 176.205 176.094 0.014 0.000 1.051 34 V CA 0.181 62.496 62.300 0.025 0.000 0.893 34 V CB 1.865 33.702 31.823 0.023 0.000 0.999 34 V HN 0.797 nan 8.190 nan 0.000 0.426 35 S N 3.749 119.445 115.700 -0.007 0.000 2.585 35 S HA 0.393 4.862 4.470 -0.001 0.000 0.273 35 S C 1.286 175.882 174.600 -0.007 0.000 1.339 35 S CA 0.481 58.678 58.200 -0.005 0.000 1.028 35 S CB 1.497 64.691 63.200 -0.010 0.000 0.906 35 S HN 1.281 nan 8.310 nan 0.000 0.528 36 E N 0.841 121.042 120.200 0.001 0.000 2.160 36 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 36 E C 1.803 178.399 176.600 -0.007 0.000 0.991 36 E CA 1.725 58.127 56.400 0.003 0.000 0.810 36 E CB -1.008 28.697 29.700 0.008 0.000 0.742 36 E HN 0.940 nan 8.360 nan 0.000 0.466 37 E N -0.031 120.161 120.200 -0.013 0.000 2.047 37 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 37 E C 2.481 179.058 176.600 -0.039 0.000 0.987 37 E CA 1.421 57.809 56.400 -0.019 0.000 0.799 37 E CB -0.091 29.600 29.700 -0.016 0.000 0.752 37 E HN 0.753 nan 8.360 nan 0.000 0.449 38 Q N -0.264 119.503 119.800 -0.056 0.000 2.245 38 Q HA -0.124 4.215 4.340 -0.001 0.000 0.201 38 Q C 2.054 177.975 176.000 -0.132 0.000 0.955 38 Q CA 0.933 56.674 55.803 -0.103 0.000 0.870 38 Q CB -0.236 28.432 28.738 -0.117 0.000 0.945 38 Q HN 0.195 nan 8.270 nan 0.000 0.461 39 M N 1.059 120.610 119.600 -0.081 0.000 2.213 39 M HA -0.069 4.410 4.480 -0.001 0.000 0.263 39 M C 1.645 177.927 176.300 -0.030 0.000 1.062 39 M CA 1.233 56.502 55.300 -0.051 0.000 1.105 39 M CB -0.091 32.516 32.600 0.012 0.000 1.385 39 M HN 0.281 nan 8.290 nan 0.000 0.417 40 I N 0.019 120.574 120.570 -0.025 0.000 2.179 40 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 40 I C 1.761 177.864 176.117 -0.023 0.000 1.088 40 I CA 1.401 62.695 61.300 -0.010 0.000 1.357 40 I CB -1.741 36.256 38.000 -0.005 0.000 1.051 40 I HN 0.248 nan 8.210 nan 0.000 0.409 41 D N 0.839 121.204 120.400 -0.058 0.000 2.144 41 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 41 D C 2.458 178.683 176.300 -0.125 0.000 0.984 41 D CA 0.936 54.888 54.000 -0.080 0.000 0.834 41 D CB -0.144 40.595 40.800 -0.102 0.000 0.955 41 D HN 0.281 nan 8.370 nan 0.000 0.465 42 L N 0.011 121.122 121.223 -0.186 0.000 2.027 42 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 42 L C 2.534 179.359 176.870 -0.074 0.000 1.074 42 L CA 0.657 55.358 54.840 -0.232 0.000 0.745 42 L CB -0.372 41.466 42.059 -0.368 0.000 0.898 42 L HN 0.014 nan 8.230 nan 0.000 0.433 43 L N -0.345 120.880 121.223 0.004 0.000 2.046 43 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 43 L C 2.904 179.839 176.870 0.108 0.000 1.077 43 L CA 1.128 56.024 54.840 0.093 0.000 0.747 43 L CB -0.793 41.344 42.059 0.130 0.000 0.896 43 L HN 0.237 nan 8.230 nan 0.000 0.432 44 A N -0.153 122.709 122.820 0.069 0.000 1.883 44 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 44 A C 2.295 179.941 177.584 0.105 0.000 1.186 44 A CA 2.115 54.204 52.037 0.087 0.000 0.624 44 A CB -0.606 18.425 19.000 0.051 0.000 0.822 44 A HN 0.489 nan 8.150 nan 0.000 0.444 45 E N -0.370 119.874 120.200 0.073 0.000 2.110 45 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 45 E C 2.076 178.795 176.600 0.197 0.000 0.988 45 E CA 0.928 57.400 56.400 0.119 0.000 0.804 45 E CB -0.229 29.532 29.700 0.101 0.000 0.745 45 E HN 0.562 nan 8.360 nan 0.000 0.458 46 A N 0.500 123.358 122.820 0.063 0.000 2.015 46 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 46 A C 2.310 179.993 177.584 0.165 0.000 1.163 46 A CA 1.821 53.773 52.037 -0.142 0.000 0.646 46 A CB -0.916 17.607 19.000 -0.796 0.000 0.806 46 A HN 0.493 nan 8.150 nan 0.000 0.448 47 T N -2.541 112.210 114.554 0.328 0.000 2.962 47 T HA 0.110 4.459 4.350 -0.001 0.000 0.270 47 T C 1.719 176.702 174.700 0.473 0.000 1.088 47 T CA 1.315 63.699 62.100 0.473 0.000 1.127 47 T CB -0.387 68.703 68.868 0.370 0.000 0.883 47 T HN 0.512 nan 8.240 nan 0.000 0.493 48 A N 0.180 123.228 122.820 0.380 0.000 2.066 48 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 48 A C 0.356 178.131 177.584 0.319 0.000 1.157 48 A CA 0.137 52.349 52.037 0.291 0.000 0.670 48 A CB -0.761 18.298 19.000 0.098 0.000 0.804 48 A HN 0.634 nan 8.150 nan 0.000 0.453 49 Y N 0.379 120.819 120.300 0.233 0.000 2.486 49 Y HA 0.248 4.799 4.550 0.001 0.000 0.348 49 Y C -1.366 174.629 175.900 0.158 0.000 1.000 49 Y CA -2.209 55.999 58.100 0.180 0.000 1.253 49 Y CB 0.462 38.990 38.460 0.114 0.000 1.140 49 Y HN 0.193 nan 8.280 nan 0.000 0.526 50 P HA -0.149 nan 4.420 nan 0.000 0.225 50 P C 1.211 178.505 177.300 -0.010 0.000 1.148 50 P CA 1.571 64.617 63.100 -0.090 0.000 0.779 50 P CB 0.080 31.706 31.700 -0.124 0.000 0.780 51 T N -6.156 108.457 114.554 0.099 0.000 3.065 51 T HA -0.031 4.319 4.350 -0.001 0.000 0.252 51 T C 0.727 175.466 174.700 0.065 0.000 1.099 51 T CA -0.410 61.724 62.100 0.057 0.000 1.063 51 T CB -0.971 67.931 68.868 0.057 0.000 0.948 51 T HN -0.120 nan 8.240 nan 0.000 0.506 52 Y N 3.067 123.367 120.300 -0.001 0.000 2.683 52 Y HA 0.218 4.769 4.550 0.000 0.000 0.340 52 Y C 1.831 177.657 175.900 -0.124 0.000 1.245 52 Y CA -1.469 56.601 58.100 -0.050 0.000 1.485 52 Y CB 0.534 39.020 38.460 0.044 0.000 1.328 52 Y HN 0.027 nan 8.280 nan 0.000 0.603 53 R N 2.743 122.714 120.500 -0.882 0.000 2.133 53 R HA -0.253 4.087 4.340 -0.001 0.000 0.245 53 R C 0.221 175.944 176.300 -0.962 0.000 1.137 53 R CA 2.431 57.909 56.100 -1.036 0.000 0.947 53 R CB -0.449 29.068 30.300 -1.306 0.000 0.865 53 R HN 0.760 nan 8.270 nan 0.000 0.437 54 Y N -0.136 119.639 120.300 -0.874 0.000 2.811 54 Y HA 0.363 4.913 4.550 -0.001 0.000 0.330 54 Y C 0.708 176.632 175.900 0.040 0.000 1.081 54 Y CA -0.189 57.744 58.100 -0.279 0.000 1.408 54 Y CB 0.280 38.663 38.460 -0.127 0.000 1.235 54 Y HN 0.104 nan 8.280 nan 0.000 0.529 55 G N -0.407 108.469 108.800 0.127 0.000 2.491 55 G HA2 0.005 3.965 3.960 -0.001 0.000 0.242 55 G HA3 0.005 3.965 3.960 -0.001 0.000 0.242 55 G C 0.746 175.727 174.900 0.134 0.000 1.266 55 G CA -0.325 44.923 45.100 0.246 0.000 0.844 55 G HN 0.650 nan 8.290 nan 0.000 0.571 56 Y N -0.186 120.232 120.300 0.196 0.000 2.151 56 Y HA -0.260 4.289 4.550 -0.002 0.000 0.284 56 Y C 2.421 178.401 175.900 0.134 0.000 1.166 56 Y CA 1.944 60.134 58.100 0.149 0.000 1.163 56 Y CB -0.371 38.160 38.460 0.119 0.000 0.974 56 Y HN 0.519 nan 8.280 nan 0.000 0.511 57 Q N 0.738 120.111 119.800 -0.711 0.000 2.364 57 Q HA -0.066 4.274 4.340 -0.001 0.000 0.207 57 Q C 1.329 177.283 176.000 -0.076 0.000 0.970 57 Q CA 0.933 56.478 55.803 -0.430 0.000 0.888 57 Q CB 0.026 28.412 28.738 -0.587 0.000 0.951 57 Q HN 0.627 nan 8.270 nan 0.000 0.469 58 R N -0.598 119.899 120.500 -0.006 0.000 2.393 58 R HA 0.291 4.631 4.340 -0.001 0.000 0.244 58 R C -0.123 176.288 176.300 0.186 0.000 0.920 58 R CA 0.010 56.182 56.100 0.120 0.000 1.076 58 R CB 0.781 31.134 30.300 0.089 0.000 1.119 58 R HN 0.138 nan 8.270 nan 0.000 0.524 59 I N 1.700 122.364 120.570 0.155 0.000 2.433 59 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 59 I C -0.848 175.358 176.117 0.148 0.000 1.001 59 I CA -1.212 60.190 61.300 0.170 0.000 1.119 59 I CB 1.883 39.990 38.000 0.178 0.000 1.289 59 I HN -0.188 nan 8.210 nan 0.000 0.438 60 L N 7.223 128.529 121.223 0.138 0.000 2.309 60 L HA 0.489 4.829 4.340 -0.001 0.000 0.282 60 L C -0.229 176.704 176.870 0.105 0.000 1.036 60 L CA -0.528 54.373 54.840 0.102 0.000 0.806 60 L CB 1.750 43.856 42.059 0.078 0.000 1.220 60 L HN 0.216 nan 8.230 nan 0.000 0.429 61 V N 4.300 124.265 119.914 0.085 0.000 2.417 61 V HA 0.261 4.381 4.120 -0.001 0.000 0.291 61 V C -0.839 175.303 176.094 0.080 0.000 1.024 61 V CA -0.832 61.520 62.300 0.087 0.000 0.861 61 V CB 1.415 33.277 31.823 0.065 0.000 0.985 61 V HN 0.531 nan 8.190 nan 0.000 0.436 62 Y N 4.307 124.606 120.300 -0.002 0.000 2.404 62 Y HA 0.379 4.928 4.550 -0.001 0.000 0.344 62 Y C 0.391 176.260 175.900 -0.051 0.000 0.995 62 Y CA -0.075 58.013 58.100 -0.020 0.000 1.201 62 Y CB 0.776 39.221 38.460 -0.024 0.000 1.151 62 Y HN 0.715 nan 8.280 nan 0.000 0.517 63 E N 5.945 126.037 120.200 -0.180 0.000 2.166 63 E HA 0.226 4.575 4.350 -0.001 0.000 0.275 63 E C -1.628 174.950 176.600 -0.037 0.000 0.941 63 E CA -0.600 55.751 56.400 -0.082 0.000 0.784 63 E CB 0.711 30.345 29.700 -0.110 0.000 1.115 63 E HN 0.762 nan 8.360 nan 0.000 0.399 64 H N 2.834 121.816 119.070 -0.147 0.000 2.947 64 H HA 0.315 4.871 4.556 -0.001 0.000 0.354 64 H C -0.673 174.567 175.328 -0.146 0.000 1.085 64 H CA 0.414 56.382 56.048 -0.133 0.000 1.253 64 H CB 1.776 31.444 29.762 -0.157 0.000 1.757 64 H HN 0.769 nan 8.280 nan 0.000 0.523 65 A N 2.804 125.263 122.820 -0.603 0.000 2.822 65 A HA -0.201 4.119 4.320 -0.001 0.000 0.287 65 A C 1.596 179.113 177.584 -0.111 0.000 1.479 65 A CA 1.762 53.615 52.037 -0.306 0.000 0.779 65 A CB -2.151 16.783 19.000 -0.111 0.000 1.022 65 A HN 2.015 nan 8.150 nan 0.000 0.532 66 G N -2.318 106.412 108.800 -0.117 0.000 2.179 66 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 66 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 66 G C -0.115 174.762 174.900 -0.037 0.000 0.977 66 G CA 1.039 46.104 45.100 -0.058 0.000 0.641 66 G HN 1.244 nan 8.290 nan 0.000 0.533 67 E N -0.771 119.392 120.200 -0.061 0.000 2.244 67 E HA 0.535 4.885 4.350 -0.001 0.000 0.266 67 E C -0.097 176.452 176.600 -0.084 0.000 0.914 67 E CA -1.017 55.358 56.400 -0.042 0.000 0.794 67 E CB 2.432 32.142 29.700 0.015 0.000 1.210 67 E HN 0.051 nan 8.360 nan 0.000 0.414 68 V N 2.844 122.745 119.914 -0.023 0.000 2.364 68 V HA 0.029 4.149 4.120 -0.001 0.000 0.252 68 V C 0.832 176.904 176.094 -0.036 0.000 1.075 68 V CA 0.575 62.873 62.300 -0.002 0.000 1.033 68 V CB 0.139 31.987 31.823 0.042 0.000 1.116 68 V HN 0.854 nan 8.190 nan 0.000 0.488 69 A N 4.053 126.805 122.820 -0.113 0.000 2.030 69 A HA 0.593 4.913 4.320 -0.001 0.000 0.215 69 A C 1.146 178.728 177.584 -0.004 0.000 1.164 69 A CA 0.936 52.820 52.037 -0.255 0.000 0.697 69 A CB 0.117 18.821 19.000 -0.494 0.000 0.827 69 A HN 0.977 nan 8.150 nan 0.000 0.457 70 G N -1.207 107.623 108.800 0.051 0.000 2.559 70 G HA2 0.526 4.486 3.960 -0.001 0.000 0.291 70 G HA3 0.526 4.486 3.960 -0.001 0.000 0.291 70 G C -1.137 173.820 174.900 0.095 0.000 1.424 70 G CA -0.035 45.101 45.100 0.060 0.000 0.786 70 G HN 0.798 nan 8.290 nan 0.000 0.485 71 I N -2.742 117.877 120.570 0.082 0.000 2.802 71 I HA 0.887 5.057 4.170 -0.001 0.000 0.298 71 I C -0.574 175.599 176.117 0.094 0.000 1.176 71 I CA -1.495 59.863 61.300 0.098 0.000 1.025 71 I CB 2.385 40.442 38.000 0.095 0.000 1.243 71 I HN 0.926 nan 8.210 nan 0.000 0.424 72 A N 5.178 128.066 122.820 0.112 0.000 2.311 72 A HA 0.760 5.079 4.320 -0.001 0.000 0.306 72 A C -0.867 176.816 177.584 0.164 0.000 1.189 72 A CA -0.574 51.533 52.037 0.116 0.000 0.791 72 A CB 1.357 20.423 19.000 0.111 0.000 1.172 72 A HN 0.548 nan 8.150 nan 0.000 0.481 73 V N 1.938 121.934 119.914 0.136 0.000 2.459 73 V HA 0.902 5.022 4.120 -0.001 0.000 0.295 73 V C 0.692 176.731 176.094 -0.091 0.000 1.029 73 V CA 0.321 62.691 62.300 0.115 0.000 0.874 73 V CB 1.209 33.133 31.823 0.169 0.000 0.985 73 V HN 1.374 nan 8.190 nan 0.000 0.438 74 G N 3.024 111.673 108.800 -0.252 0.000 2.546 74 G HA2 0.769 4.729 3.960 -0.001 0.000 0.297 74 G HA3 0.769 4.729 3.960 -0.001 0.000 0.297 74 G C -1.932 172.232 174.900 -1.227 0.000 1.376 74 G CA -0.478 43.861 45.100 -1.269 0.000 0.786 74 G HN 1.042 nan 8.290 nan 0.000 0.481 75 Y N -3.838 115.549 120.300 -1.522 0.000 2.620 75 Y HA 0.650 5.200 4.550 -0.000 0.000 0.331 75 Y C -3.108 172.318 175.900 -0.789 0.000 1.173 75 Y CA -2.821 54.753 58.100 -0.877 0.000 1.076 75 Y CB 0.436 38.656 38.460 -0.401 0.000 1.336 75 Y HN 0.503 nan 8.280 nan 0.000 0.459 76 P HA 0.112 nan 4.420 nan 0.000 0.262 76 P C 0.517 177.870 177.300 0.089 0.000 1.182 76 P CA 1.087 64.210 63.100 0.039 0.000 0.761 76 P CB 1.059 32.827 31.700 0.114 0.000 0.795 77 A N 4.832 127.698 122.820 0.076 0.000 1.986 77 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 77 A C 1.782 179.388 177.584 0.037 0.000 1.171 77 A CA 1.654 53.734 52.037 0.071 0.000 0.640 77 A CB -0.891 18.130 19.000 0.034 0.000 0.811 77 A HN 0.670 nan 8.150 nan 0.000 0.451 78 E N -0.076 120.141 120.200 0.029 0.000 2.418 78 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 78 E C 0.175 176.759 176.600 -0.026 0.000 1.026 78 E CA 1.214 57.614 56.400 -0.001 0.000 0.862 78 E CB -0.468 29.237 29.700 0.008 0.000 0.799 78 E HN 0.502 nan 8.360 nan 0.000 0.518 79 D N 1.489 121.873 120.400 -0.027 0.000 2.363 79 D HA -0.042 4.598 4.640 -0.001 0.000 0.220 79 D C 1.495 177.665 176.300 -0.217 0.000 0.994 79 D CA 0.296 54.233 54.000 -0.105 0.000 0.890 79 D CB -0.032 40.705 40.800 -0.106 0.000 0.906 79 D HN 0.370 nan 8.370 nan 0.000 0.530 80 E N 0.597 120.683 120.200 -0.191 0.000 2.209 80 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 80 E C 1.243 177.716 176.600 -0.212 0.000 0.993 80 E CA 0.815 57.062 56.400 -0.255 0.000 0.819 80 E CB 0.212 29.826 29.700 -0.144 0.000 0.745 80 E HN 0.222 nan 8.360 nan 0.000 0.477 81 K N -0.363 119.949 120.400 -0.147 0.000 2.459 81 K HA -0.027 4.293 4.320 -0.001 0.000 0.193 81 K C 1.288 177.818 176.600 -0.116 0.000 1.030 81 K CA 0.210 56.427 56.287 -0.116 0.000 1.026 81 K CB 0.369 32.820 32.500 -0.082 0.000 0.809 81 K HN 0.092 nan 8.250 nan 0.000 0.504 82 I N 0.804 121.290 120.570 -0.140 0.000 3.708 82 I HA -0.045 4.124 4.170 -0.001 0.000 0.302 82 I C 1.770 177.810 176.117 -0.128 0.000 1.255 82 I CA 0.166 61.400 61.300 -0.110 0.000 1.362 82 I CB 0.228 38.177 38.000 -0.086 0.000 1.100 82 I HN 0.060 nan 8.210 nan 0.000 0.434 83 I N -2.247 118.188 120.570 -0.224 0.000 2.546 83 I HA -0.111 4.058 4.170 -0.001 0.000 0.255 83 I C 1.152 177.200 176.117 -0.116 0.000 1.163 83 I CA 1.468 62.606 61.300 -0.270 0.000 1.457 83 I CB -0.464 37.179 38.000 -0.594 0.000 1.092 83 I HN 0.037 nan 8.210 nan 0.000 0.434 84 D N 0.873 121.220 120.400 -0.088 0.000 2.354 84 D HA -0.082 4.558 4.640 -0.001 0.000 0.209 84 D C 2.087 178.394 176.300 0.011 0.000 1.015 84 D CA 0.514 54.528 54.000 0.024 0.000 0.867 84 D CB 0.256 41.033 40.800 -0.038 0.000 0.933 84 D HN 0.361 nan 8.370 nan 0.000 0.520 85 E N 1.067 121.246 120.200 -0.035 0.000 2.070 85 E HA -0.148 4.201 4.350 -0.001 0.000 0.197 85 E C -0.906 175.609 176.600 -0.142 0.000 1.004 85 E CA 1.197 57.555 56.400 -0.070 0.000 0.805 85 E CB -1.077 28.590 29.700 -0.055 0.000 0.744 85 E HN 0.328 nan 8.360 nan 0.000 0.451 86 P HA -0.082 nan 4.420 nan 0.000 0.218 86 P C 1.720 178.647 177.300 -0.621 0.000 1.148 86 P CA 1.002 63.748 63.100 -0.590 0.000 0.822 86 P CB -0.195 31.119 31.700 -0.643 0.000 0.784 87 L N -1.077 119.866 121.223 -0.467 0.000 2.131 87 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 87 L C 2.495 179.341 176.870 -0.041 0.000 1.092 87 L CA 1.451 56.133 54.840 -0.262 0.000 0.759 87 L CB -0.239 41.758 42.059 -0.103 0.000 0.903 87 L HN -0.041 nan 8.230 nan 0.000 0.435 88 R N -0.170 120.269 120.500 -0.101 0.000 2.073 88 R HA -0.227 4.113 4.340 -0.001 0.000 0.234 88 R C 1.981 178.291 176.300 0.016 0.000 1.134 88 R CA 1.498 57.559 56.100 -0.064 0.000 0.952 88 R CB -0.436 29.815 30.300 -0.082 0.000 0.850 88 R HN 0.492 nan 8.270 nan 0.000 0.433 89 E N 0.364 120.531 120.200 -0.055 0.000 2.077 89 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 89 E C 1.984 178.613 176.600 0.048 0.000 0.989 89 E CA 1.143 57.531 56.400 -0.021 0.000 0.800 89 E CB 0.189 29.840 29.700 -0.082 0.000 0.746 89 E HN 0.030 nan 8.360 nan 0.000 0.452 90 V N 0.603 120.529 119.914 0.020 0.000 2.343 90 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 90 V C 2.012 178.237 176.094 0.217 0.000 1.051 90 V CA 1.660 64.040 62.300 0.134 0.000 1.036 90 V CB -0.628 31.215 31.823 0.033 0.000 0.654 90 V HN 0.277 nan 8.190 nan 0.000 0.451 91 F N 0.704 120.667 119.950 0.022 0.000 2.091 91 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 91 F C 2.490 178.332 175.800 0.069 0.000 1.103 91 F CA 2.306 60.331 58.000 0.041 0.000 1.228 91 F CB -0.412 38.587 39.000 -0.001 0.000 0.984 91 F HN 0.050 nan 8.300 nan 0.000 0.477 92 K N 0.770 121.304 120.400 0.223 0.000 2.002 92 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 92 K C 2.040 178.681 176.600 0.068 0.000 1.048 92 K CA 1.579 57.939 56.287 0.122 0.000 0.930 92 K CB -0.202 32.347 32.500 0.082 0.000 0.714 92 K HN 0.169 nan 8.250 nan 0.000 0.438 93 K N -0.265 120.166 120.400 0.051 0.000 2.127 93 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 93 K C 1.767 178.234 176.600 -0.221 0.000 1.047 93 K CA 1.402 57.649 56.287 -0.067 0.000 0.927 93 K CB -0.236 32.221 32.500 -0.072 0.000 0.716 93 K HN 0.434 nan 8.250 nan 0.000 0.450 94 H N -0.873 118.183 119.070 -0.024 0.000 2.539 94 H HA 0.081 4.637 4.556 0.001 0.000 0.269 94 H C 1.042 176.346 175.328 -0.039 0.000 0.980 94 H CA 0.727 56.743 56.048 -0.053 0.000 1.152 94 H CB 0.685 30.374 29.762 -0.122 0.000 1.407 94 H HN 0.467 nan 8.280 nan 0.000 0.564 95 G N 1.220 110.052 108.800 0.053 0.000 2.160 95 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.251 95 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.251 95 G C 0.169 175.110 174.900 0.068 0.000 1.008 95 G CA 0.128 45.256 45.100 0.047 0.000 0.724 95 G HN 0.095 nan 8.290 nan 0.000 0.514 96 L N -0.043 121.240 121.223 0.101 0.000 2.891 96 L HA 0.869 5.209 4.340 -0.001 0.000 0.216 96 L C 1.735 178.724 176.870 0.199 0.000 1.209 96 L CA -0.271 54.654 54.840 0.142 0.000 0.957 96 L CB -0.821 41.316 42.059 0.130 0.000 1.876 96 L HN 0.697 nan 8.230 nan 0.000 0.532 97 A N 0.453 123.424 122.820 0.253 0.000 2.583 97 A HA -0.067 4.252 4.320 -0.001 0.000 0.249 97 A C 1.302 178.952 177.584 0.109 0.000 1.035 97 A CA 0.179 52.305 52.037 0.148 0.000 0.777 97 A CB -0.358 18.699 19.000 0.095 0.000 0.942 97 A HN 0.679 nan 8.150 nan 0.000 0.516 98 E N 1.261 121.497 120.200 0.059 0.000 2.072 98 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 98 E C -0.298 176.299 176.600 -0.005 0.000 0.985 98 E CA 1.110 57.529 56.400 0.032 0.000 0.801 98 E CB 0.103 29.816 29.700 0.022 0.000 0.750 98 E HN 0.736 nan 8.360 nan 0.000 0.452 99 D N 1.008 121.397 120.400 -0.017 0.000 2.683 99 D HA 0.147 4.787 4.640 -0.001 0.000 0.309 99 D C -0.633 175.625 176.300 -0.070 0.000 1.238 99 D CA -0.141 53.834 54.000 -0.041 0.000 0.936 99 D CB 1.125 41.910 40.800 -0.026 0.000 1.001 99 D HN -0.188 nan 8.370 nan 0.000 0.505 100 V N 1.413 121.250 119.914 -0.128 0.000 2.488 100 V HA 0.162 4.282 4.120 -0.001 0.000 0.277 100 V C 1.143 177.138 176.094 -0.166 0.000 1.046 100 V CA -0.575 61.603 62.300 -0.204 0.000 0.986 100 V CB 0.959 32.501 31.823 -0.468 0.000 0.989 100 V HN 0.106 nan 8.190 nan 0.000 0.475 101 R N 4.999 125.426 120.500 -0.122 0.000 2.351 101 R HA 0.447 4.787 4.340 -0.001 0.000 0.318 101 R C -0.763 175.477 176.300 -0.099 0.000 1.055 101 R CA -0.071 55.975 56.100 -0.090 0.000 0.968 101 R CB 0.272 30.538 30.300 -0.056 0.000 0.974 101 R HN 0.585 nan 8.270 nan 0.000 0.439 102 L N 2.301 123.472 121.223 -0.088 0.000 2.303 102 L HA 0.516 4.855 4.340 -0.001 0.000 0.266 102 L C 0.548 177.392 176.870 -0.044 0.000 1.011 102 L CA -1.020 53.780 54.840 -0.067 0.000 0.818 102 L CB 1.163 43.176 42.059 -0.077 0.000 1.326 102 L HN 0.530 nan 8.230 nan 0.000 0.435 103 F N 2.228 122.163 119.950 -0.024 0.000 2.546 103 F HA 0.199 4.726 4.527 -0.001 0.000 0.388 103 F C 0.284 176.062 175.800 -0.036 0.000 1.051 103 F CA 0.192 58.182 58.000 -0.017 0.000 1.130 103 F CB -0.494 38.508 39.000 0.004 0.000 1.044 103 F HN 0.549 nan 8.300 nan 0.000 0.553 104 I N 3.632 124.180 120.570 -0.037 0.000 2.966 104 I HA 0.321 4.490 4.170 -0.001 0.000 0.323 104 I C -0.219 175.871 176.117 -0.045 0.000 1.253 104 I CA 0.049 61.320 61.300 -0.047 0.000 1.089 104 I CB -0.141 37.832 38.000 -0.046 0.000 1.812 104 I HN 0.616 nan 8.210 nan 0.000 0.534 105 E N 2.573 122.745 120.200 -0.048 0.000 2.210 105 E HA 0.550 4.899 4.350 -0.001 0.000 0.266 105 E C -0.212 176.342 176.600 -0.077 0.000 0.883 105 E CA -0.212 56.159 56.400 -0.049 0.000 0.761 105 E CB 1.782 31.464 29.700 -0.030 0.000 1.156 105 E HN 0.624 nan 8.360 nan 0.000 0.412 106 E N 1.624 121.775 120.200 -0.083 0.000 2.259 106 E HA 0.275 4.625 4.350 -0.001 0.000 0.281 106 E C 0.523 177.037 176.600 -0.145 0.000 1.037 106 E CA 0.088 56.418 56.400 -0.116 0.000 0.854 106 E CB 0.366 30.007 29.700 -0.099 0.000 1.051 106 E HN 0.697 nan 8.360 nan 0.000 0.409 107 E N 0.718 120.781 120.200 -0.229 0.000 2.715 107 E HA 0.168 4.517 4.350 -0.001 0.000 0.224 107 E C 0.348 176.719 176.600 -0.381 0.000 0.962 107 E CA -0.236 56.002 56.400 -0.269 0.000 1.145 107 E CB 0.942 30.478 29.700 -0.273 0.000 1.083 107 E HN 0.347 nan 8.360 nan 0.000 0.506 108 T N 1.033 115.359 114.554 -0.381 0.000 2.940 108 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 108 T C -0.927 173.610 174.700 -0.271 0.000 1.033 108 T CA -0.533 61.355 62.100 -0.353 0.000 1.033 108 T CB 1.055 69.727 68.868 -0.327 0.000 1.079 108 T HN 0.088 nan 8.240 nan 0.000 0.496 109 L N 4.508 125.607 121.223 -0.207 0.000 2.334 109 L HA 0.401 4.741 4.340 -0.001 0.000 0.273 109 L C -1.340 175.505 176.870 -0.041 0.000 1.013 109 L CA -2.454 52.295 54.840 -0.152 0.000 0.816 109 L CB 2.153 44.114 42.059 -0.163 0.000 1.278 109 L HN 0.479 nan 8.230 nan 0.000 0.431 110 P HA -0.197 nan 4.420 nan 0.000 0.217 110 P C 0.534 177.851 177.300 0.028 0.000 1.151 110 P CA 1.614 64.711 63.100 -0.005 0.000 0.849 110 P CB -0.153 31.542 31.700 -0.009 0.000 0.787 111 N N -0.963 117.763 118.700 0.043 0.000 2.314 111 N HA -0.007 4.732 4.740 -0.001 0.000 0.200 111 N C 0.197 175.765 175.510 0.096 0.000 1.135 111 N CA -0.339 52.747 53.050 0.060 0.000 0.835 111 N CB -0.213 38.304 38.487 0.050 0.000 0.989 111 N HN 0.291 nan 8.380 nan 0.000 0.478 112 E N -0.519 119.756 120.200 0.125 0.000 2.288 112 E HA 0.113 4.463 4.350 -0.001 0.000 0.268 112 E C -1.528 175.206 176.600 0.225 0.000 0.885 112 E CA -1.145 55.366 56.400 0.186 0.000 0.767 112 E CB 0.839 30.680 29.700 0.236 0.000 1.220 112 E HN 0.269 nan 8.360 nan 0.000 0.427 113 W N 4.406 125.737 121.300 0.053 0.000 2.356 113 W HA 0.207 4.866 4.660 -0.001 0.000 0.311 113 W C -1.054 175.477 176.519 0.020 0.000 1.328 113 W CA -0.465 56.895 57.345 0.027 0.000 1.251 113 W CB 0.454 29.910 29.460 -0.007 0.000 1.280 113 W HN 0.547 nan 8.180 nan 0.000 0.524 114 Y N 7.633 127.684 120.300 -0.415 0.000 2.327 114 Y HA 0.322 4.871 4.550 -0.001 0.000 0.336 114 Y C -0.310 175.148 175.900 -0.737 0.000 1.035 114 Y CA -1.174 56.662 58.100 -0.439 0.000 1.165 114 Y CB 0.778 38.964 38.460 -0.455 0.000 1.181 114 Y HN 0.346 nan 8.280 nan 0.000 0.494 115 L N 7.454 128.135 121.223 -0.902 0.000 2.433 115 L HA 0.071 4.410 4.340 -0.001 0.000 0.284 115 L C 1.020 177.148 176.870 -1.236 0.000 1.120 115 L CA 0.537 54.905 54.840 -0.788 0.000 0.879 115 L CB -0.263 41.572 42.059 -0.374 0.000 1.232 115 L HN 0.897 nan 8.230 nan 0.000 0.454 116 D N 2.064 121.901 120.400 -0.937 0.000 2.078 116 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 116 D C 0.178 176.351 176.300 -0.213 0.000 0.990 116 D CA 1.325 55.053 54.000 -0.454 0.000 0.827 116 D CB 0.639 41.333 40.800 -0.177 0.000 0.975 116 D HN 0.520 nan 8.370 nan 0.000 0.451 117 T N -0.904 113.573 114.554 -0.128 0.000 2.942 117 T HA 0.478 4.827 4.350 -0.001 0.000 0.327 117 T C -1.491 173.203 174.700 -0.010 0.000 1.360 117 T CA -0.691 61.390 62.100 -0.032 0.000 1.055 117 T CB 1.011 69.918 68.868 0.066 0.000 1.261 117 T HN -0.036 nan 8.240 nan 0.000 0.485 118 I N 3.650 124.216 120.570 -0.007 0.000 2.382 118 I HA 0.440 4.610 4.170 -0.001 0.000 0.285 118 I C -0.186 175.944 176.117 0.022 0.000 1.007 118 I CA -0.564 60.746 61.300 0.017 0.000 1.142 118 I CB 1.880 39.886 38.000 0.011 0.000 1.289 118 I HN 0.511 nan 8.210 nan 0.000 0.453 119 S N 5.230 120.947 115.700 0.028 0.000 2.482 119 S HA 0.648 5.118 4.470 -0.001 0.000 0.303 119 S C -0.403 174.213 174.600 0.027 0.000 1.091 119 S CA -0.660 57.554 58.200 0.023 0.000 1.057 119 S CB 2.385 65.593 63.200 0.014 0.000 1.031 119 S HN 0.252 nan 8.310 nan 0.000 0.485 120 V N 2.558 122.487 119.914 0.025 0.000 2.495 120 V HA 0.333 4.453 4.120 -0.001 0.000 0.298 120 V C -0.012 176.124 176.094 0.070 0.000 1.031 120 V CA -0.959 61.361 62.300 0.033 0.000 0.871 120 V CB 1.875 33.697 31.823 -0.000 0.000 0.988 120 V HN 0.860 nan 8.190 nan 0.000 0.432 121 D N 3.248 123.730 120.400 0.138 0.000 2.455 121 D HA -0.004 4.636 4.640 -0.001 0.000 0.241 121 D C 1.098 177.473 176.300 0.126 0.000 1.138 121 D CA 0.056 54.166 54.000 0.182 0.000 0.877 121 D CB 1.370 42.394 40.800 0.372 0.000 1.187 121 D HN 0.531 nan 8.370 nan 0.000 0.451 122 E N 3.424 123.650 120.200 0.044 0.000 2.160 122 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 122 E C 1.798 178.339 176.600 -0.098 0.000 0.991 122 E CA 0.832 57.221 56.400 -0.019 0.000 0.810 122 E CB -0.016 29.671 29.700 -0.023 0.000 0.742 122 E HN 0.541 nan 8.360 nan 0.000 0.466 123 R N -0.698 119.684 120.500 -0.197 0.000 2.280 123 R HA -0.031 4.309 4.340 -0.001 0.000 0.207 123 R C 0.658 176.504 176.300 -0.757 0.000 1.043 123 R CA 0.524 56.323 56.100 -0.501 0.000 1.006 123 R CB 0.002 29.879 30.300 -0.706 0.000 0.885 123 R HN 0.092 nan 8.270 nan 0.000 0.467 124 F N 0.224 120.158 119.950 -0.026 0.000 2.805 124 F HA 0.274 4.801 4.527 -0.001 0.000 0.317 124 F C 0.290 176.029 175.800 -0.101 0.000 1.146 124 F CA -0.705 57.256 58.000 -0.064 0.000 1.265 124 F CB 0.249 39.214 39.000 -0.057 0.000 0.992 124 F HN -0.331 nan 8.300 nan 0.000 0.511 125 R N 0.098 120.599 120.500 0.003 0.000 2.615 125 R HA 0.506 4.846 4.340 -0.001 0.000 0.270 125 R C 1.353 177.631 176.300 -0.037 0.000 1.081 125 R CA 0.203 56.290 56.100 -0.022 0.000 1.154 125 R CB -0.217 30.064 30.300 -0.031 0.000 1.063 125 R HN 0.422 nan 8.270 nan 0.000 0.519 126 G N 0.513 109.287 108.800 -0.044 0.000 2.148 126 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 126 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 126 G C 0.483 175.353 174.900 -0.051 0.000 0.981 126 G CA 0.580 45.654 45.100 -0.044 0.000 0.670 126 G HN 0.525 nan 8.290 nan 0.000 0.528 127 M N -0.214 119.342 119.600 -0.075 0.000 2.333 127 M HA 0.391 4.871 4.480 -0.001 0.000 0.257 127 M C 1.837 178.068 176.300 -0.115 0.000 1.078 127 M CA 0.817 56.058 55.300 -0.099 0.000 1.005 127 M CB 0.791 33.305 32.600 -0.144 0.000 1.444 127 M HN 1.113 nan 8.290 nan 0.000 0.496 128 G N 1.139 109.876 108.800 -0.105 0.000 2.143 128 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.249 128 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.249 128 G C 0.686 175.500 174.900 -0.144 0.000 0.981 128 G CA 0.333 45.380 45.100 -0.087 0.000 0.665 128 G HN 0.488 nan 8.290 nan 0.000 0.528 129 I N 0.814 121.214 120.570 -0.283 0.000 2.163 129 I HA -0.123 4.046 4.170 -0.001 0.000 0.243 129 I C 3.028 179.022 176.117 -0.204 0.000 1.085 129 I CA 1.919 62.918 61.300 -0.502 0.000 1.347 129 I CB -0.549 37.031 38.000 -0.699 0.000 1.044 129 I HN 0.293 nan 8.210 nan 0.000 0.408 130 G N -0.566 108.167 108.800 -0.112 0.000 2.440 130 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 130 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 130 G C 1.787 176.696 174.900 0.014 0.000 1.154 130 G CA 1.130 46.213 45.100 -0.028 0.000 0.767 130 G HN 0.398 nan 8.290 nan 0.000 0.552 131 S N -0.365 115.338 115.700 0.006 0.000 2.371 131 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 131 S C 2.383 177.017 174.600 0.057 0.000 1.029 131 S CA 1.349 59.573 58.200 0.040 0.000 0.978 131 S CB -0.241 62.973 63.200 0.022 0.000 0.833 131 S HN 0.186 nan 8.310 nan 0.000 0.466 132 K N 1.002 121.435 120.400 0.054 0.000 2.032 132 K HA -0.019 4.301 4.320 -0.001 0.000 0.209 132 K C 2.115 178.787 176.600 0.121 0.000 1.048 132 K CA 1.232 57.584 56.287 0.109 0.000 0.927 132 K CB -0.830 31.792 32.500 0.203 0.000 0.712 132 K HN 0.419 nan 8.250 nan 0.000 0.441 133 L N 0.652 121.948 121.223 0.122 0.000 2.042 133 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 133 L C 2.457 179.367 176.870 0.067 0.000 1.076 133 L CA 0.623 55.528 54.840 0.107 0.000 0.749 133 L CB -0.445 41.673 42.059 0.099 0.000 0.893 133 L HN 0.115 nan 8.230 nan 0.000 0.432 134 L N -0.123 121.139 121.223 0.065 0.000 2.079 134 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 134 L C 1.998 178.915 176.870 0.077 0.000 1.081 134 L CA 1.866 56.747 54.840 0.068 0.000 0.752 134 L CB -0.769 41.342 42.059 0.087 0.000 0.896 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 D N -0.598 119.845 120.400 0.071 0.000 2.264 135 D HA -0.052 4.588 4.640 -0.001 0.000 0.208 135 D C 1.986 178.293 176.300 0.012 0.000 0.966 135 D CA 1.173 55.203 54.000 0.051 0.000 0.864 135 D CB 0.058 40.889 40.800 0.051 0.000 0.933 135 D HN 0.464 nan 8.370 nan 0.000 0.499 136 A N -0.127 122.696 122.820 0.005 0.000 2.208 136 A HA 0.103 4.422 4.320 -0.001 0.000 0.209 136 A C 2.099 179.625 177.584 -0.097 0.000 1.161 136 A CA 0.104 52.122 52.037 -0.032 0.000 0.782 136 A CB -0.226 18.767 19.000 -0.012 0.000 0.816 136 A HN 0.166 nan 8.150 nan 0.000 0.477 137 L N -0.809 120.350 121.223 -0.108 0.000 2.202 137 L HA 0.004 4.344 4.340 -0.001 0.000 0.205 137 L C -0.692 175.996 176.870 -0.302 0.000 1.083 137 L CA 0.553 55.247 54.840 -0.244 0.000 0.790 137 L CB -1.148 40.813 42.059 -0.164 0.000 0.942 137 L HN 0.155 nan 8.230 nan 0.000 0.452 138 P HA -0.237 nan 4.420 nan 0.000 0.216 138 P C 1.249 178.425 177.300 -0.206 0.000 1.150 138 P CA 1.537 64.527 63.100 -0.184 0.000 0.843 138 P CB -0.008 31.615 31.700 -0.128 0.000 0.787 139 E N -0.851 119.239 120.200 -0.182 0.000 2.152 139 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 139 E C 1.709 178.177 176.600 -0.219 0.000 0.983 139 E CA 0.885 57.189 56.400 -0.160 0.000 0.818 139 E CB -1.093 28.540 29.700 -0.111 0.000 0.758 139 E HN 0.006 nan 8.360 nan 0.000 0.467 140 V N 1.977 121.694 119.914 -0.329 0.000 2.295 140 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 140 V C 2.672 178.379 176.094 -0.645 0.000 1.049 140 V CA 1.975 63.990 62.300 -0.475 0.000 1.024 140 V CB -0.835 30.603 31.823 -0.641 0.000 0.648 140 V HN 0.506 nan 8.190 nan 0.000 0.447 141 A N -0.434 121.926 122.820 -0.765 0.000 1.883 141 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 141 A C 2.381 179.842 177.584 -0.204 0.000 1.186 141 A CA 2.324 54.035 52.037 -0.544 0.000 0.624 141 A CB -0.516 18.312 19.000 -0.286 0.000 0.822 141 A HN 0.498 nan 8.150 nan 0.000 0.444 142 K N -0.476 119.817 120.400 -0.178 0.000 2.025 142 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 142 K C 2.120 178.678 176.600 -0.070 0.000 1.049 142 K CA 1.093 57.323 56.287 -0.095 0.000 0.933 142 K CB -0.321 32.123 32.500 -0.094 0.000 0.714 142 K HN 0.363 nan 8.250 nan 0.000 0.438 143 A N 0.952 123.715 122.820 -0.094 0.000 2.131 143 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 143 A C 1.864 179.439 177.584 -0.015 0.000 1.158 143 A CA 2.009 54.013 52.037 -0.055 0.000 0.665 143 A CB -0.472 18.488 19.000 -0.066 0.000 0.795 143 A HN 0.508 nan 8.150 nan 0.000 0.460 144 S N -1.929 113.769 115.700 -0.003 0.000 2.575 144 S HA 0.386 4.855 4.470 -0.001 0.000 0.215 144 S C 1.311 175.957 174.600 0.077 0.000 0.966 144 S CA 0.977 59.225 58.200 0.079 0.000 0.911 144 S CB -0.433 62.889 63.200 0.204 0.000 0.780 144 S HN 1.893 nan 8.310 nan 0.000 0.514 145 G N 1.472 110.296 108.800 0.039 0.000 2.179 145 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 145 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 145 G C -0.068 174.864 174.900 0.052 0.000 1.010 145 G CA 0.262 45.384 45.100 0.037 0.000 0.736 145 G HN 0.500 nan 8.290 nan 0.000 0.513 146 K N -0.125 120.318 120.400 0.072 0.000 2.118 146 K HA 0.360 4.679 4.320 -0.001 0.000 0.264 146 K C 1.641 178.270 176.600 0.050 0.000 1.000 146 K CA 0.014 56.353 56.287 0.088 0.000 0.929 146 K CB 0.979 33.578 32.500 0.165 0.000 1.021 146 K HN 0.603 nan 8.250 nan 0.000 0.463 147 Q N -0.295 119.533 119.800 0.047 0.000 2.302 147 Q HA 0.196 4.536 4.340 -0.001 0.000 0.202 147 Q C 0.155 176.163 176.000 0.015 0.000 0.936 147 Q CA 0.388 56.205 55.803 0.023 0.000 0.886 147 Q CB 0.374 29.125 28.738 0.021 0.000 0.986 147 Q HN 0.445 nan 8.270 nan 0.000 0.487 148 A N 0.815 123.662 122.820 0.046 0.000 2.423 148 A HA 0.684 5.003 4.320 -0.001 0.000 0.304 148 A C -1.595 176.040 177.584 0.085 0.000 1.104 148 A CA -0.852 51.209 52.037 0.040 0.000 0.757 148 A CB 1.614 20.655 19.000 0.068 0.000 1.313 148 A HN 0.294 nan 8.150 nan 0.000 0.423 149 L N 1.452 122.703 121.223 0.046 0.000 2.313 149 L HA 0.715 5.055 4.340 -0.001 0.000 0.283 149 L C 0.281 177.291 176.870 0.234 0.000 1.013 149 L CA -0.356 54.574 54.840 0.151 0.000 0.816 149 L CB 1.544 43.628 42.059 0.041 0.000 1.236 149 L HN 0.897 nan 8.230 nan 0.000 0.419 150 G N 4.177 113.142 108.800 0.274 0.000 2.498 150 G HA2 0.724 4.684 3.960 -0.001 0.000 0.312 150 G HA3 0.724 4.684 3.960 -0.001 0.000 0.312 150 G C -1.494 173.390 174.900 -0.025 0.000 1.230 150 G CA -0.518 44.703 45.100 0.202 0.000 0.968 150 G HN 0.544 nan 8.290 nan 0.000 0.481 151 L N -1.987 119.053 121.223 -0.306 0.000 2.720 151 L HA 0.682 5.021 4.340 -0.001 0.000 0.261 151 L C -1.383 175.256 176.870 -0.384 0.000 1.046 151 L CA -1.342 53.252 54.840 -0.410 0.000 0.886 151 L CB 1.674 43.392 42.059 -0.570 0.000 1.493 151 L HN 0.334 nan 8.230 nan 0.000 0.407 152 N N 0.268 118.875 118.700 -0.156 0.000 2.354 152 N HA 0.731 5.471 4.740 -0.001 0.000 0.287 152 N C -1.358 174.242 175.510 0.149 0.000 1.016 152 N CA -0.323 52.741 53.050 0.023 0.000 0.871 152 N CB 2.727 41.179 38.487 -0.060 0.000 1.299 152 N HN 0.610 nan 8.380 nan 0.000 0.482 153 V N 0.201 120.302 119.914 0.311 0.000 2.495 153 V HA 0.282 4.402 4.120 -0.001 0.000 0.298 153 V C 0.340 176.667 176.094 0.389 0.000 1.031 153 V CA -1.083 61.429 62.300 0.353 0.000 0.871 153 V CB 2.134 34.126 31.823 0.282 0.000 0.988 153 V HN 0.515 nan 8.190 nan 0.000 0.432 154 D N 1.929 122.464 120.400 0.225 0.000 2.443 154 D HA 0.042 4.682 4.640 -0.001 0.000 0.239 154 D C 0.785 177.137 176.300 0.086 0.000 1.136 154 D CA 0.149 54.078 54.000 -0.119 0.000 0.879 154 D CB 0.774 41.450 40.800 -0.206 0.000 1.195 154 D HN 0.396 nan 8.370 nan 0.000 0.443 155 F N 1.590 121.434 119.950 -0.175 0.000 2.147 155 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 155 F C 2.009 177.765 175.800 -0.073 0.000 1.084 155 F CA 1.136 59.085 58.000 -0.084 0.000 1.268 155 F CB -0.215 38.740 39.000 -0.075 0.000 1.009 155 F HN 0.417 nan 8.300 nan 0.000 0.486 156 D N -0.832 119.626 120.400 0.096 0.000 2.336 156 D HA -0.054 4.586 4.640 -0.001 0.000 0.229 156 D C 0.543 176.835 176.300 -0.012 0.000 1.061 156 D CA 0.402 54.418 54.000 0.027 0.000 0.875 156 D CB -0.457 40.345 40.800 0.003 0.000 0.904 156 D HN 0.130 nan 8.370 nan 0.000 0.525 157 N N 0.927 119.617 118.700 -0.016 0.000 2.818 157 N HA 0.098 4.838 4.740 -0.001 0.000 0.301 157 N C -1.849 173.620 175.510 -0.067 0.000 1.821 157 N CA -1.668 51.359 53.050 -0.039 0.000 0.930 157 N CB 1.071 39.541 38.487 -0.028 0.000 1.263 157 N HN -0.065 nan 8.380 nan 0.000 0.487 158 P HA 0.001 nan 4.420 nan 0.000 0.223 158 P C 1.247 178.477 177.300 -0.116 0.000 1.151 158 P CA 0.659 63.705 63.100 -0.090 0.000 0.787 158 P CB 0.279 31.934 31.700 -0.075 0.000 0.788 159 G N 0.481 109.208 108.800 -0.122 0.000 2.408 159 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.215 159 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.215 159 G C 1.758 176.512 174.900 -0.244 0.000 1.156 159 G CA 0.771 45.785 45.100 -0.145 0.000 0.793 159 G HN 0.335 nan 8.290 nan 0.000 0.535 160 A N 1.017 123.652 122.820 -0.309 0.000 1.873 160 A HA 0.021 4.341 4.320 -0.001 0.000 0.215 160 A C 2.280 179.318 177.584 -0.912 0.000 1.186 160 A CA 1.863 53.521 52.037 -0.632 0.000 0.616 160 A CB -0.499 18.233 19.000 -0.446 0.000 0.823 160 A HN 0.346 nan 8.150 nan 0.000 0.442 161 R N 0.068 120.321 120.500 -0.411 0.000 2.096 161 R HA -0.242 4.098 4.340 -0.001 0.000 0.240 161 R C 2.179 178.380 176.300 -0.165 0.000 1.139 161 R CA 2.313 58.299 56.100 -0.190 0.000 0.952 161 R CB -0.279 29.981 30.300 -0.067 0.000 0.854 161 R HN 0.476 nan 8.270 nan 0.000 0.436 162 K N 0.324 120.621 120.400 -0.170 0.000 2.097 162 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 162 K C 2.073 178.607 176.600 -0.110 0.000 1.050 162 K CA 1.225 57.451 56.287 -0.102 0.000 0.938 162 K CB -0.274 32.174 32.500 -0.086 0.000 0.718 162 K HN 0.256 nan 8.250 nan 0.000 0.442 163 L N 0.454 121.546 121.223 -0.219 0.000 1.971 163 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 163 L C 2.003 178.853 176.870 -0.034 0.000 1.072 163 L CA 2.025 56.758 54.840 -0.178 0.000 0.758 163 L CB -0.557 41.307 42.059 -0.325 0.000 0.889 163 L HN 0.408 nan 8.230 nan 0.000 0.433 164 Y N -0.290 119.978 120.300 -0.053 0.000 2.128 164 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 164 Y C 2.732 178.717 175.900 0.142 0.000 1.154 164 Y CA 0.606 58.666 58.100 -0.066 0.000 1.149 164 Y CB -0.662 37.595 38.460 -0.339 0.000 0.976 164 Y HN 0.358 nan 8.280 nan 0.000 0.505 165 A N 0.538 123.491 122.820 0.222 0.000 1.948 165 A HA -0.297 4.023 4.320 -0.001 0.000 0.220 165 A C 2.412 180.085 177.584 0.150 0.000 1.177 165 A CA 2.331 54.476 52.037 0.180 0.000 0.636 165 A CB -1.182 17.874 19.000 0.093 0.000 0.815 165 A HN 0.559 nan 8.150 nan 0.000 0.449 166 S N -0.281 115.486 115.700 0.112 0.000 2.419 166 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 166 S C 1.463 176.130 174.600 0.111 0.000 1.016 166 S CA 1.494 59.745 58.200 0.084 0.000 0.974 166 S CB -0.329 62.900 63.200 0.048 0.000 0.786 166 S HN 0.614 nan 8.310 nan 0.000 0.492 167 K N 0.702 121.218 120.400 0.193 0.000 2.437 167 K HA 0.344 4.663 4.320 -0.001 0.000 0.198 167 K C 1.103 177.787 176.600 0.141 0.000 1.024 167 K CA 0.332 56.738 56.287 0.197 0.000 1.148 167 K CB 0.062 32.746 32.500 0.306 0.000 0.860 167 K HN 0.550 nan 8.250 nan 0.000 0.515 168 G N 0.918 109.789 108.800 0.117 0.000 2.176 168 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.232 168 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.232 168 G C -0.076 174.796 174.900 -0.045 0.000 0.986 168 G CA -0.574 44.526 45.100 0.001 0.000 0.643 168 G HN 0.190 nan 8.290 nan 0.000 0.522 169 F N 1.943 121.919 119.950 0.044 0.000 2.484 169 F HA 0.537 5.063 4.527 -0.001 0.000 0.360 169 F C 1.029 176.858 175.800 0.049 0.000 1.101 169 F CA 0.105 58.130 58.000 0.042 0.000 1.251 169 F CB 0.862 39.894 39.000 0.052 0.000 1.132 169 F HN -0.159 nan 8.300 nan 0.000 0.570 170 K N 1.952 122.471 120.400 0.200 0.000 2.267 170 K HA 0.303 4.622 4.320 -0.001 0.000 0.246 170 K C -1.093 175.603 176.600 0.161 0.000 0.954 170 K CA -0.989 55.385 56.287 0.145 0.000 0.824 170 K CB 1.418 33.968 32.500 0.085 0.000 1.167 170 K HN 0.415 nan 8.250 nan 0.000 0.431 171 D N 1.113 121.590 120.400 0.128 0.000 2.424 171 D HA 0.038 4.678 4.640 -0.001 0.000 0.244 171 D C 0.792 177.172 176.300 0.133 0.000 1.134 171 D CA 0.057 54.136 54.000 0.131 0.000 0.881 171 D CB 1.327 42.182 40.800 0.093 0.000 1.191 171 D HN 0.087 nan 8.370 nan 0.000 0.445 172 V N 1.177 121.193 119.914 0.171 0.000 3.137 172 V HA 0.111 4.231 4.120 -0.001 0.000 0.236 172 V C 0.572 176.747 176.094 0.136 0.000 1.260 172 V CA 0.806 63.201 62.300 0.157 0.000 1.244 172 V CB 0.744 32.690 31.823 0.205 0.000 1.016 172 V HN 0.653 nan 8.190 nan 0.000 0.477 173 T N -1.746 112.912 114.554 0.172 0.000 2.653 173 T HA 0.391 4.741 4.350 -0.001 0.000 0.306 173 T C -0.987 173.836 174.700 0.204 0.000 1.426 173 T CA -0.322 61.863 62.100 0.141 0.000 1.008 173 T CB 2.098 71.013 68.868 0.079 0.000 1.692 173 T HN 0.018 nan 8.240 nan 0.000 0.483 174 T N 1.247 115.913 114.554 0.187 0.000 2.893 174 T HA 0.768 5.118 4.350 -0.001 0.000 0.293 174 T C -1.055 173.751 174.700 0.178 0.000 1.027 174 T CA -0.598 61.652 62.100 0.251 0.000 0.988 174 T CB 1.020 70.047 68.868 0.266 0.000 1.043 174 T HN 0.452 nan 8.240 nan 0.000 0.461 175 M N 1.600 121.324 119.600 0.208 0.000 2.550 175 M HA 0.463 4.943 4.480 -0.001 0.000 0.292 175 M C -0.767 175.628 176.300 0.158 0.000 1.221 175 M CA -0.835 54.555 55.300 0.149 0.000 0.873 175 M CB 2.758 35.442 32.600 0.139 0.000 1.727 175 M HN 0.408 nan 8.290 nan 0.000 0.459 176 T N 3.130 117.745 114.554 0.100 0.000 2.770 176 T HA 0.739 5.089 4.350 -0.001 0.000 0.283 176 T C -0.593 174.188 174.700 0.137 0.000 0.988 176 T CA -0.412 61.751 62.100 0.106 0.000 0.957 176 T CB 0.595 69.471 68.868 0.013 0.000 0.930 176 T HN 0.425 nan 8.240 nan 0.000 0.443 177 I N 1.864 122.587 120.570 0.255 0.000 2.534 177 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 177 I C 0.337 176.601 176.117 0.244 0.000 1.077 177 I CA -0.910 60.494 61.300 0.173 0.000 1.051 177 I CB 2.111 40.114 38.000 0.006 0.000 1.234 177 I HN 0.636 nan 8.210 nan 0.000 0.425 178 S N 3.813 119.588 115.700 0.125 0.000 3.581 178 S HA -0.211 4.259 4.470 -0.001 0.000 0.354 178 S C 1.038 175.652 174.600 0.022 0.000 1.059 178 S CA 0.921 59.183 58.200 0.103 0.000 1.060 178 S CB -1.259 62.043 63.200 0.170 0.000 0.908 178 S HN 1.502 nan 8.310 nan 0.000 0.475 179 G N 0.703 109.492 108.800 -0.018 0.000 2.314 179 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.292 179 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.292 179 G C -0.314 174.403 174.900 -0.305 0.000 1.059 179 G CA 0.498 45.514 45.100 -0.139 0.000 0.982 179 G HN 0.808 nan 8.290 nan 0.000 0.505 180 H N -1.357 117.718 119.070 0.008 0.000 2.930 180 H HA 0.488 5.043 4.556 -0.001 0.000 0.371 180 H C 0.208 175.395 175.328 -0.235 0.000 1.169 180 H CA -0.718 55.249 56.048 -0.135 0.000 1.157 180 H CB 1.658 31.331 29.762 -0.149 0.000 1.789 180 H HN 0.184 nan 8.280 nan 0.000 0.547 181 L N 2.427 123.438 121.223 -0.353 0.000 2.357 181 L HA 0.353 4.692 4.340 -0.001 0.000 0.273 181 L C -0.840 175.672 176.870 -0.597 0.000 1.080 181 L CA -0.430 54.039 54.840 -0.618 0.000 0.803 181 L CB 0.556 41.789 42.059 -1.376 0.000 1.174 181 L HN 0.445 nan 8.230 nan 0.000 0.443 182 Y N 0.497 120.785 120.300 -0.020 0.000 2.504 182 Y HA 0.309 4.859 4.550 -0.000 0.000 0.344 182 Y C -0.176 175.987 175.900 0.438 0.000 1.023 182 Y CA -1.062 57.205 58.100 0.279 0.000 1.020 182 Y CB 1.683 40.251 38.460 0.180 0.000 1.282 182 Y HN 0.469 nan 8.280 nan 0.000 0.454 183 N N 2.031 121.065 118.700 0.557 0.000 2.422 183 N HA 0.024 4.764 4.740 -0.001 0.000 0.264 183 N C -0.956 174.746 175.510 0.321 0.000 1.063 183 N CA -0.225 53.050 53.050 0.375 0.000 0.959 183 N CB 0.733 39.335 38.487 0.192 0.000 1.087 183 N HN 0.665 nan 8.380 nan 0.000 0.483 184 H N 3.808 123.011 119.070 0.222 0.000 2.652 184 H HA 0.269 4.824 4.556 -0.001 0.000 0.298 184 H C -0.576 174.852 175.328 0.166 0.000 1.076 184 H CA 0.014 56.168 56.048 0.177 0.000 1.360 184 H CB 0.615 30.461 29.762 0.141 0.000 1.421 184 H HN 0.440 nan 8.280 nan 0.000 0.464 185 M N 3.844 123.428 119.600 -0.027 0.000 2.578 185 M HA 0.368 4.847 4.480 -0.001 0.000 0.321 185 M C -0.546 175.890 176.300 0.226 0.000 1.182 185 M CA -0.755 54.637 55.300 0.154 0.000 0.965 185 M CB 2.622 35.334 32.600 0.187 0.000 1.694 185 M HN 0.500 nan 8.290 nan 0.000 0.461 186 Q N 1.071 121.042 119.800 0.284 0.000 2.451 186 Q HA 0.563 4.903 4.340 -0.001 0.000 0.281 186 Q C -1.398 174.588 176.000 -0.023 0.000 1.099 186 Q CA -1.066 54.861 55.803 0.207 0.000 0.806 186 Q CB 3.684 32.517 28.738 0.157 0.000 1.419 186 Q HN 0.492 nan 8.270 nan 0.000 0.427 187 K N 0.823 121.005 120.400 -0.363 0.000 2.426 187 K HA 0.219 4.539 4.320 -0.001 0.000 0.254 187 K C -1.075 175.350 176.600 -0.293 0.000 0.936 187 K CA -0.238 55.697 56.287 -0.587 0.000 0.801 187 K CB 2.043 33.667 32.500 -1.460 0.000 1.139 187 K HN 0.451 nan 8.250 nan 0.000 0.424 188 E N 2.960 123.047 120.200 -0.188 0.000 2.344 188 E HA 0.116 4.465 4.350 -0.001 0.000 0.270 188 E C 0.355 176.881 176.600 -0.123 0.000 1.021 188 E CA 0.061 56.395 56.400 -0.110 0.000 0.887 188 E CB 1.066 30.724 29.700 -0.070 0.000 0.997 188 E HN 0.505 nan 8.360 nan 0.000 0.429 189 V N -0.480 119.379 119.914 -0.090 0.000 3.473 189 V HA 0.398 4.517 4.120 -0.001 0.000 0.253 189 V C 1.306 177.363 176.094 -0.062 0.000 1.340 189 V CA 0.764 63.010 62.300 -0.090 0.000 1.103 189 V CB -0.884 30.877 31.823 -0.104 0.000 0.881 189 V HN 0.853 nan 8.190 nan 0.000 0.451 190 E N 0.000 120.174 120.200 -0.043 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 190 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 190 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440