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 1yhu_1_T DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 0.365 123.185 122.820 -0.000 0.000 3.470 2 A HA 0.621 4.941 4.320 0.000 0.000 0.174 2 A C 1.116 178.692 177.584 -0.012 0.000 1.652 2 A CA 1.574 53.608 52.037 -0.006 0.000 0.777 2 A CB -0.996 17.998 19.000 -0.009 0.000 1.128 2 A HN 2.022 nan 8.150 nan 0.000 0.452 3 S N -2.518 113.171 115.700 -0.019 0.000 2.600 3 S HA 0.392 4.862 4.470 0.000 0.000 0.300 3 S C -0.347 174.231 174.600 -0.037 0.000 1.087 3 S CA -0.241 57.941 58.200 -0.030 0.000 0.965 3 S CB 0.942 64.123 63.200 -0.032 0.000 1.089 3 S HN 1.160 nan 8.310 nan 0.000 0.496 4 c N 4.343 122.912 118.600 -0.052 0.000 2.663 4 c HA 0.469 5.039 4.570 0.000 0.000 0.379 4 c C 1.278 175.334 174.090 -0.057 0.000 1.255 4 c CA 0.162 56.452 56.329 -0.064 0.000 1.503 4 c CB -2.444 40.008 42.510 -0.096 0.000 2.187 4 c HN 0.941 nan 8.230 nan 0.000 0.580 5 T N 3.041 117.568 114.554 -0.044 0.000 2.828 5 T HA 0.191 4.541 4.350 0.000 0.000 0.290 5 T C 1.325 176.002 174.700 -0.038 0.000 1.019 5 T CA 0.338 62.416 62.100 -0.037 0.000 1.031 5 T CB 0.944 69.796 68.868 -0.027 0.000 1.001 5 T HN 0.672 nan 8.240 nan 0.000 0.531 6 T N 1.639 116.173 114.554 -0.033 0.000 2.635 6 T HA -0.142 4.208 4.350 0.000 0.000 0.267 6 T C 1.787 176.471 174.700 -0.025 0.000 1.040 6 T CA 2.044 64.125 62.100 -0.032 0.000 1.156 6 T CB -0.568 68.284 68.868 -0.026 0.000 0.863 6 T HN 0.786 nan 8.240 nan 0.000 0.430 7 E N 1.192 121.381 120.200 -0.019 0.000 2.070 7 E HA -0.154 4.196 4.350 0.000 0.000 0.197 7 E C 2.160 178.753 176.600 -0.012 0.000 1.004 7 E CA 1.420 57.813 56.400 -0.012 0.000 0.805 7 E CB -0.376 29.318 29.700 -0.010 0.000 0.744 7 E HN 0.422 nan 8.360 nan 0.000 0.451 8 D N -0.066 120.322 120.400 -0.020 0.000 2.092 8 D HA -0.146 4.494 4.640 0.000 0.000 0.193 8 D C 2.051 178.335 176.300 -0.027 0.000 0.994 8 D CA 1.139 55.125 54.000 -0.023 0.000 0.828 8 D CB -0.245 40.534 40.800 -0.035 0.000 0.963 8 D HN 0.045 nan 8.370 nan 0.000 0.450 9 R N 0.204 120.678 120.500 -0.043 0.000 2.091 9 R HA -0.125 4.215 4.340 0.000 0.000 0.238 9 R C 2.266 178.552 176.300 -0.023 0.000 1.136 9 R CA 1.320 57.388 56.100 -0.055 0.000 0.959 9 R CB -0.231 30.029 30.300 -0.066 0.000 0.856 9 R HN 0.017 nan 8.270 nan 0.000 0.437 10 R N 1.160 121.654 120.500 -0.010 0.000 2.096 10 R HA -0.147 4.194 4.340 0.000 0.000 0.240 10 R C 1.855 178.176 176.300 0.035 0.000 1.139 10 R CA 1.775 57.881 56.100 0.009 0.000 0.952 10 R CB -0.346 29.958 30.300 0.007 0.000 0.854 10 R HN 0.213 nan 8.270 nan 0.000 0.436 11 E N -0.015 120.206 120.200 0.035 0.000 2.023 11 E HA -0.248 4.102 4.350 0.000 0.000 0.196 11 E C 1.877 178.545 176.600 0.113 0.000 1.003 11 E CA 1.827 58.264 56.400 0.062 0.000 0.809 11 E CB -0.393 29.330 29.700 0.038 0.000 0.755 11 E HN 0.313 nan 8.360 nan 0.000 0.449 12 M N 1.307 120.960 119.600 0.089 0.000 2.088 12 M HA -0.281 4.199 4.480 0.000 0.000 0.256 12 M C 2.123 178.533 176.300 0.184 0.000 1.071 12 M CA 1.893 57.269 55.300 0.126 0.000 1.097 12 M CB -0.427 32.143 32.600 -0.050 0.000 1.315 12 M HN -0.017 nan 8.290 nan 0.000 0.406 13 Q N -0.681 119.180 119.800 0.101 0.000 2.152 13 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 13 Q C 1.931 178.049 176.000 0.197 0.000 0.985 13 Q CA 2.013 57.891 55.803 0.125 0.000 0.863 13 Q CB -0.239 28.530 28.738 0.053 0.000 0.904 13 Q HN 0.495 nan 8.270 nan 0.000 0.422 14 L N -0.694 120.632 121.223 0.172 0.000 2.023 14 L HA -0.118 4.222 4.340 0.000 0.000 0.205 14 L C 2.147 179.160 176.870 0.238 0.000 1.073 14 L CA 1.563 56.505 54.840 0.169 0.000 0.745 14 L CB -0.443 41.689 42.059 0.122 0.000 0.900 14 L HN 0.296 nan 8.230 nan 0.000 0.435 15 M N -2.014 117.764 119.600 0.295 0.000 2.116 15 M HA -0.359 4.121 4.480 0.000 0.000 0.255 15 M C 2.218 178.786 176.300 0.446 0.000 1.075 15 M CA 2.172 57.701 55.300 0.381 0.000 1.087 15 M CB -0.642 32.276 32.600 0.531 0.000 1.340 15 M HN 0.503 nan 8.290 nan 0.000 0.402 16 W N 0.614 122.097 121.300 0.305 0.000 2.444 16 W HA -0.072 4.588 4.660 0.000 0.000 0.308 16 W C 2.093 178.751 176.519 0.233 0.000 1.183 16 W CA 1.543 59.069 57.345 0.301 0.000 1.340 16 W CB -0.627 28.992 29.460 0.266 0.000 1.138 16 W HN 0.262 nan 8.180 nan 0.000 0.510 17 G N 0.872 109.825 108.800 0.256 0.000 2.475 17 G HA2 -0.366 3.594 3.960 0.000 0.000 0.220 17 G HA3 -0.366 3.594 3.960 0.000 0.000 0.220 17 G C 1.252 176.212 174.900 0.099 0.000 1.125 17 G CA 1.325 46.493 45.100 0.113 0.000 0.755 17 G HN 0.452 nan 8.290 nan 0.000 0.565 18 N N -0.111 118.650 118.700 0.101 0.000 2.216 18 N HA -0.057 4.683 4.740 0.000 0.000 0.183 18 N C 2.221 177.747 175.510 0.026 0.000 1.017 18 N CA 1.179 54.272 53.050 0.072 0.000 0.861 18 N CB 0.018 38.554 38.487 0.081 0.000 0.986 18 N HN 0.367 nan 8.380 nan 0.000 0.428 19 V N -2.404 117.498 119.914 -0.020 0.000 3.406 19 V HA 0.098 4.218 4.120 0.000 0.000 0.263 19 V C 0.638 176.644 176.094 -0.147 0.000 1.172 19 V CA -0.370 61.875 62.300 -0.092 0.000 1.140 19 V CB -0.692 31.055 31.823 -0.125 0.000 0.784 19 V HN 0.290 nan 8.190 nan 0.000 0.467 20 W N 1.731 122.805 121.300 -0.377 0.000 2.181 20 W HA 0.444 5.104 4.660 0.000 0.000 0.335 20 W C -0.082 176.333 176.519 -0.173 0.000 1.310 20 W CA 0.460 57.577 57.345 -0.381 0.000 1.226 20 W CB 1.226 30.438 29.460 -0.414 0.000 1.155 20 W HN 0.247 nan 8.180 nan 0.000 0.565 21 S N 4.496 119.717 115.700 -0.799 0.000 2.520 21 S HA 0.489 4.959 4.470 0.000 0.000 0.324 21 S C 0.680 174.866 174.600 -0.691 0.000 1.069 21 S CA -0.015 57.881 58.200 -0.507 0.000 1.121 21 S CB 1.124 64.119 63.200 -0.343 0.000 0.971 21 S HN 0.592 nan 8.310 nan 0.000 0.463 22 A N 4.184 126.877 122.820 -0.211 0.000 2.119 22 A HA 0.048 4.368 4.320 0.000 0.000 0.217 22 A C 1.792 179.346 177.584 -0.050 0.000 1.153 22 A CA 0.793 52.854 52.037 0.039 0.000 0.692 22 A CB -0.113 19.030 19.000 0.240 0.000 0.799 22 A HN 0.844 nan 8.150 nan 0.000 0.458 23 Q N -2.269 117.477 119.800 -0.090 0.000 2.378 23 Q HA 0.302 4.642 4.340 0.000 0.000 0.229 23 Q C -0.897 174.742 176.000 -0.602 0.000 0.882 23 Q CA 0.148 55.792 55.803 -0.264 0.000 0.936 23 Q CB 0.675 29.313 28.738 -0.166 0.000 1.092 23 Q HN 0.601 nan 8.270 nan 0.000 0.535 24 F N -0.997 118.862 119.950 -0.152 0.000 2.613 24 F HA 0.174 4.701 4.527 0.000 0.000 0.314 24 F C 1.096 176.776 175.800 -0.200 0.000 1.075 24 F CA -0.879 57.036 58.000 -0.141 0.000 0.945 24 F CB 1.393 40.327 39.000 -0.111 0.000 1.310 24 F HN -0.192 nan 8.300 nan 0.000 0.467 25 T N -2.520 112.061 114.554 0.044 0.000 3.113 25 T HA 0.134 4.484 4.350 0.000 0.000 0.256 25 T C 1.834 176.502 174.700 -0.054 0.000 1.131 25 T CA 0.618 62.688 62.100 -0.050 0.000 1.074 25 T CB -0.457 68.400 68.868 -0.019 0.000 0.944 25 T HN 0.728 nan 8.240 nan 0.000 0.516 26 G N 2.495 111.285 108.800 -0.016 0.000 2.777 26 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 26 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 26 G C 1.709 176.556 174.900 -0.088 0.000 1.295 26 G CA 0.815 45.883 45.100 -0.053 0.000 0.800 26 G HN 0.479 nan 8.290 nan 0.000 0.637 27 R N 0.125 120.551 120.500 -0.124 0.000 2.103 27 R HA -0.085 4.255 4.340 0.000 0.000 0.242 27 R C 2.952 179.164 176.300 -0.147 0.000 1.142 27 R CA 1.489 57.503 56.100 -0.143 0.000 0.960 27 R CB -0.297 29.897 30.300 -0.177 0.000 0.858 27 R HN 0.392 nan 8.270 nan 0.000 0.439 28 R N 0.415 120.800 120.500 -0.191 0.000 2.103 28 R HA -0.175 4.165 4.340 0.000 0.000 0.234 28 R C 2.379 178.642 176.300 -0.062 0.000 1.132 28 R CA 1.844 57.855 56.100 -0.148 0.000 0.925 28 R CB -0.682 29.500 30.300 -0.196 0.000 0.842 28 R HN 0.233 nan 8.270 nan 0.000 0.430 29 I N 0.963 121.499 120.570 -0.057 0.000 2.208 29 I HA -0.303 3.867 4.170 0.000 0.000 0.245 29 I C 2.756 178.857 176.117 -0.027 0.000 1.097 29 I CA 1.343 62.626 61.300 -0.028 0.000 1.363 29 I CB -0.538 37.452 38.000 -0.016 0.000 1.051 29 I HN 0.274 nan 8.210 nan 0.000 0.413 30 A N 1.136 123.927 122.820 -0.047 0.000 1.883 30 A HA -0.205 4.115 4.320 0.000 0.000 0.217 30 A C 2.293 179.835 177.584 -0.070 0.000 1.186 30 A CA 1.734 53.739 52.037 -0.053 0.000 0.624 30 A CB -0.820 18.139 19.000 -0.068 0.000 0.822 30 A HN 0.404 nan 8.150 nan 0.000 0.444 31 I N -0.547 119.975 120.570 -0.081 0.000 2.202 31 I HA -0.225 3.945 4.170 0.000 0.000 0.242 31 I C 3.021 179.055 176.117 -0.139 0.000 1.091 31 I CA 0.917 62.156 61.300 -0.102 0.000 1.368 31 I CB -0.518 37.450 38.000 -0.054 0.000 1.058 31 I HN 0.362 nan 8.210 nan 0.000 0.410 32 A N 0.537 123.310 122.820 -0.079 0.000 1.873 32 A HA -0.305 4.015 4.320 0.000 0.000 0.218 32 A C 2.271 179.783 177.584 -0.120 0.000 1.193 32 A CA 1.956 53.922 52.037 -0.117 0.000 0.629 32 A CB -0.813 18.184 19.000 -0.005 0.000 0.826 32 A HN 0.479 nan 8.150 nan 0.000 0.447 33 Q N -0.929 118.872 119.800 0.001 0.000 2.050 33 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 33 Q C 2.484 178.462 176.000 -0.036 0.000 0.980 33 Q CA 1.429 57.282 55.803 0.083 0.000 0.840 33 Q CB -0.440 28.353 28.738 0.091 0.000 0.898 33 Q HN 0.695 nan 8.270 nan 0.000 0.424 34 A N 0.358 123.113 122.820 -0.108 0.000 1.917 34 A HA -0.199 4.121 4.320 0.000 0.000 0.219 34 A C 2.319 179.757 177.584 -0.243 0.000 1.182 34 A CA 1.704 53.650 52.037 -0.152 0.000 0.633 34 A CB -0.837 18.062 19.000 -0.168 0.000 0.819 34 A HN 0.230 nan 8.150 nan 0.000 0.448 35 V N -1.385 118.295 119.914 -0.390 0.000 2.229 35 V HA -0.209 3.911 4.120 0.000 0.000 0.243 35 V C 2.286 178.079 176.094 -0.502 0.000 1.042 35 V CA 2.104 64.046 62.300 -0.597 0.000 1.000 35 V CB -1.012 30.174 31.823 -1.062 0.000 0.637 35 V HN 0.535 nan 8.190 nan 0.000 0.446 36 F N 0.695 120.387 119.950 -0.428 0.000 2.126 36 F HA -0.193 4.334 4.527 0.000 0.000 0.299 36 F C 2.424 177.762 175.800 -0.770 0.000 1.096 36 F CA 1.980 59.552 58.000 -0.714 0.000 1.255 36 F CB -0.709 37.926 39.000 -0.609 0.000 0.997 36 F HN 0.074 nan 8.300 nan 0.000 0.479 37 K N 0.203 120.495 120.400 -0.180 0.000 2.063 37 K HA -0.247 4.073 4.320 0.000 0.000 0.208 37 K C 2.148 178.712 176.600 -0.061 0.000 1.048 37 K CA 1.948 58.196 56.287 -0.065 0.000 0.928 37 K CB -0.403 32.088 32.500 -0.015 0.000 0.713 37 K HN 0.247 nan 8.250 nan 0.000 0.442 38 D N 0.322 120.651 120.400 -0.119 0.000 2.144 38 D HA -0.157 4.483 4.640 0.000 0.000 0.200 38 D C 2.053 178.322 176.300 -0.052 0.000 0.978 38 D CA 0.772 54.721 54.000 -0.085 0.000 0.833 38 D CB 0.145 40.867 40.800 -0.131 0.000 0.961 38 D HN 0.185 nan 8.370 nan 0.000 0.470 39 L N 0.485 121.639 121.223 -0.116 0.000 1.994 39 L HA -0.149 4.191 4.340 0.000 0.000 0.208 39 L C 2.129 179.108 176.870 0.182 0.000 1.071 39 L CA 1.645 56.480 54.840 -0.008 0.000 0.745 39 L CB -1.198 40.825 42.059 -0.059 0.000 0.892 39 L HN -0.087 nan 8.230 nan 0.000 0.431 40 F N 0.382 120.383 119.950 0.086 0.000 2.307 40 F HA -0.118 4.409 4.527 0.000 0.000 0.301 40 F C 2.527 178.349 175.800 0.036 0.000 1.076 40 F CA 0.659 58.694 58.000 0.059 0.000 1.383 40 F CB -1.835 37.175 39.000 0.018 0.000 1.055 40 F HN 0.278 nan 8.300 nan 0.000 0.526 41 A N 0.156 123.099 122.820 0.205 0.000 1.898 41 A HA -0.126 4.194 4.320 0.000 0.000 0.214 41 A C 1.899 179.540 177.584 0.094 0.000 1.183 41 A CA 1.498 53.605 52.037 0.116 0.000 0.622 41 A CB -0.743 18.297 19.000 0.067 0.000 0.824 41 A HN 0.349 nan 8.150 nan 0.000 0.444 42 N N -1.219 117.538 118.700 0.095 0.000 2.412 42 N HA 0.164 4.904 4.740 0.000 0.000 0.184 42 N C -0.629 174.941 175.510 0.100 0.000 1.101 42 N CA 0.495 53.593 53.050 0.080 0.000 0.881 42 N CB 0.920 39.445 38.487 0.063 0.000 0.969 42 N HN 0.160 nan 8.380 nan 0.000 0.459 43 V N 2.178 122.175 119.914 0.139 0.000 2.454 43 V HA 0.193 4.313 4.120 0.000 0.000 0.267 43 V C -1.587 174.593 176.094 0.143 0.000 0.993 43 V CA -1.250 61.137 62.300 0.145 0.000 0.836 43 V CB 1.834 33.767 31.823 0.183 0.000 1.055 43 V HN -0.017 nan 8.190 nan 0.000 0.452 44 P HA -0.229 nan 4.420 nan 0.000 0.212 44 P C 0.910 178.222 177.300 0.020 0.000 1.174 44 P CA 2.146 65.275 63.100 0.049 0.000 0.934 44 P CB 0.194 31.913 31.700 0.032 0.000 0.791 45 D N -0.339 120.077 120.400 0.026 0.000 2.403 45 D HA 0.009 4.649 4.640 0.000 0.000 0.227 45 D C 1.788 178.100 176.300 0.020 0.000 0.995 45 D CA 0.890 54.894 54.000 0.007 0.000 0.928 45 D CB -0.816 39.993 40.800 0.016 0.000 0.887 45 D HN 0.250 nan 8.370 nan 0.000 0.529 46 A N 0.644 123.511 122.820 0.079 0.000 1.873 46 A HA -0.104 4.216 4.320 0.000 0.000 0.215 46 A C 2.315 179.955 177.584 0.094 0.000 1.186 46 A CA 1.292 53.446 52.037 0.195 0.000 0.616 46 A CB -0.878 18.370 19.000 0.413 0.000 0.823 46 A HN 0.209 nan 8.150 nan 0.000 0.442 47 V N 0.338 120.072 119.914 -0.300 0.000 2.439 47 V HA -0.256 3.864 4.120 0.000 0.000 0.253 47 V C 2.650 178.594 176.094 -0.251 0.000 1.074 47 V CA 1.824 63.703 62.300 -0.701 0.000 1.076 47 V CB -1.790 29.543 31.823 -0.816 0.000 0.664 47 V HN 0.606 nan 8.190 nan 0.000 0.461 48 G N -0.292 108.413 108.800 -0.157 0.000 2.535 48 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 48 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 48 G C 1.453 176.273 174.900 -0.133 0.000 1.122 48 G CA 0.608 45.634 45.100 -0.122 0.000 0.769 48 G HN 0.533 nan 8.290 nan 0.000 0.549 49 L N -1.046 120.075 121.223 -0.169 0.000 2.270 49 L HA 0.232 4.572 4.340 0.000 0.000 0.210 49 L C 1.115 177.633 176.870 -0.586 0.000 1.104 49 L CA 0.225 54.831 54.840 -0.391 0.000 0.804 49 L CB -0.016 41.716 42.059 -0.545 0.000 0.937 49 L HN 0.111 nan 8.230 nan 0.000 0.450 50 F N -0.280 119.591 119.950 -0.131 0.000 2.798 50 F HA 0.269 4.796 4.527 0.000 0.000 0.291 50 F C 1.895 177.590 175.800 -0.175 0.000 1.174 50 F CA -0.261 57.643 58.000 -0.160 0.000 1.392 50 F CB -0.715 38.189 39.000 -0.160 0.000 0.966 50 F HN -0.123 nan 8.300 nan 0.000 0.509 51 G N 0.596 109.350 108.800 -0.076 0.000 2.418 51 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 51 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 51 G C 1.936 176.810 174.900 -0.043 0.000 1.158 51 G CA 0.854 45.912 45.100 -0.071 0.000 0.771 51 G HN 0.455 nan 8.290 nan 0.000 0.545 52 A N 0.134 122.927 122.820 -0.044 0.000 2.024 52 A HA 0.089 4.409 4.320 0.000 0.000 0.220 52 A C 2.044 179.636 177.584 0.014 0.000 1.164 52 A CA 2.051 54.076 52.037 -0.019 0.000 0.643 52 A CB -0.427 18.558 19.000 -0.026 0.000 0.806 52 A HN 1.066 nan 8.150 nan 0.000 0.451 53 V N -4.873 115.059 119.914 0.030 0.000 2.854 53 V HA 0.374 4.494 4.120 0.000 0.000 0.366 53 V C 0.086 176.254 176.094 0.123 0.000 1.322 53 V CA -0.374 61.983 62.300 0.096 0.000 1.243 53 V CB -0.970 30.907 31.823 0.090 0.000 1.337 53 V HN 0.396 nan 8.190 nan 0.000 0.585 54 K N 1.015 121.427 120.400 0.019 0.000 3.490 54 K HA -0.201 4.119 4.320 0.000 0.000 0.273 54 K C 1.343 177.802 176.600 -0.234 0.000 0.916 54 K CA 0.604 56.858 56.287 -0.056 0.000 0.718 54 K CB -1.444 31.054 32.500 -0.003 0.000 1.477 54 K HN 0.882 nan 8.250 nan 0.000 0.452 55 G N 0.992 109.594 108.800 -0.330 0.000 2.708 55 G HA2 -0.211 3.749 3.960 0.000 0.000 0.210 55 G HA3 -0.211 3.749 3.960 0.000 0.000 0.210 55 G C 0.986 175.513 174.900 -0.622 0.000 1.141 55 G CA 0.808 45.454 45.100 -0.757 0.000 0.788 55 G HN 0.544 nan 8.290 nan 0.000 0.531 56 D N 0.951 121.127 120.400 -0.373 0.000 2.197 56 D HA -0.048 4.592 4.640 0.000 0.000 0.212 56 D C 0.777 176.957 176.300 -0.199 0.000 0.963 56 D CA 0.411 54.255 54.000 -0.260 0.000 0.864 56 D CB -0.114 40.582 40.800 -0.174 0.000 1.009 56 D HN 0.386 nan 8.370 nan 0.000 0.479 57 E N 1.993 122.091 120.200 -0.170 0.000 1.964 57 E HA 0.129 4.479 4.350 0.000 0.000 0.264 57 E C 1.474 178.032 176.600 -0.070 0.000 1.120 57 E CA -0.272 56.078 56.400 -0.083 0.000 1.061 57 E CB 1.191 30.871 29.700 -0.032 0.000 1.190 57 E HN 0.063 nan 8.360 nan 0.000 0.459 58 V N -0.041 119.821 119.914 -0.087 0.000 2.794 58 V HA -0.273 3.847 4.120 0.000 0.000 0.260 58 V C 1.189 177.451 176.094 0.279 0.000 1.103 58 V CA 1.681 64.033 62.300 0.086 0.000 1.125 58 V CB -0.439 31.463 31.823 0.133 0.000 0.702 58 V HN 0.381 nan 8.190 nan 0.000 0.494 59 N N 0.693 119.477 118.700 0.140 0.000 2.270 59 N HA 0.132 4.872 4.740 0.000 0.000 0.198 59 N C 0.575 176.151 175.510 0.111 0.000 1.117 59 N CA 0.526 53.649 53.050 0.121 0.000 0.845 59 N CB 0.172 38.701 38.487 0.070 0.000 0.980 59 N HN 0.814 nan 8.380 nan 0.000 0.486 60 S N -1.184 114.594 115.700 0.129 0.000 2.576 60 S HA 0.150 4.620 4.470 0.000 0.000 0.276 60 S C 1.018 175.698 174.600 0.134 0.000 1.339 60 S CA -0.554 57.711 58.200 0.108 0.000 1.039 60 S CB 0.963 64.218 63.200 0.092 0.000 0.902 60 S HN 0.246 nan 8.310 nan 0.000 0.516 61 N N 1.389 120.146 118.700 0.096 0.000 2.104 61 N HA -0.167 4.573 4.740 0.000 0.000 0.190 61 N C 1.357 176.935 175.510 0.113 0.000 1.024 61 N CA 1.535 54.639 53.050 0.089 0.000 0.853 61 N CB -0.246 38.280 38.487 0.065 0.000 1.008 61 N HN 0.677 nan 8.380 nan 0.000 0.424 62 E N 0.629 120.902 120.200 0.122 0.000 2.086 62 E HA -0.191 4.159 4.350 0.000 0.000 0.200 62 E C 1.553 178.283 176.600 0.216 0.000 1.012 62 E CA 1.084 57.569 56.400 0.142 0.000 0.812 62 E CB -0.321 29.452 29.700 0.122 0.000 0.743 62 E HN 0.334 nan 8.360 nan 0.000 0.453 63 F N 1.037 121.024 119.950 0.063 0.000 2.187 63 F HA -0.009 4.518 4.527 0.000 0.000 0.295 63 F C 1.781 177.664 175.800 0.138 0.000 1.091 63 F CA 1.186 59.236 58.000 0.084 0.000 1.308 63 F CB 0.003 39.016 39.000 0.022 0.000 1.030 63 F HN -0.130 nan 8.300 nan 0.000 0.487 64 K N 0.096 120.561 120.400 0.108 0.000 2.020 64 K HA -0.212 4.108 4.320 0.000 0.000 0.212 64 K C 2.286 178.879 176.600 -0.011 0.000 1.050 64 K CA 1.522 57.819 56.287 0.016 0.000 0.929 64 K CB -0.714 31.822 32.500 0.060 0.000 0.714 64 K HN 0.291 nan 8.250 nan 0.000 0.443 65 A N 1.065 123.913 122.820 0.046 0.000 1.948 65 A HA -0.282 4.038 4.320 0.000 0.000 0.220 65 A C 1.969 179.583 177.584 0.051 0.000 1.177 65 A CA 2.202 54.272 52.037 0.055 0.000 0.636 65 A CB -0.876 18.173 19.000 0.082 0.000 0.815 65 A HN 0.474 nan 8.150 nan 0.000 0.449 66 H N -0.768 118.264 119.070 -0.063 0.000 2.293 66 H HA -0.153 4.403 4.556 0.000 0.000 0.300 66 H C 2.115 177.387 175.328 -0.093 0.000 1.082 66 H CA 2.149 58.148 56.048 -0.081 0.000 1.308 66 H CB -0.786 28.875 29.762 -0.169 0.000 1.375 66 H HN 0.427 nan 8.280 nan 0.000 0.495 67 C N 0.765 119.891 119.300 -0.291 0.000 2.376 67 C HA -0.193 4.267 4.460 0.000 0.000 0.275 67 C C 2.906 177.860 174.990 -0.060 0.000 1.200 67 C CA 1.062 59.978 59.018 -0.170 0.000 1.756 67 C CB -1.101 26.552 27.740 -0.144 0.000 2.050 67 C HN 0.620 nan 8.230 nan 0.000 0.460 68 I N 0.823 121.373 120.570 -0.033 0.000 2.145 68 I HA -0.248 3.922 4.170 0.000 0.000 0.244 68 I C 2.664 178.819 176.117 0.063 0.000 1.075 68 I CA 1.873 63.190 61.300 0.028 0.000 1.332 68 I CB -1.267 36.748 38.000 0.025 0.000 1.033 68 I HN 0.469 nan 8.210 nan 0.000 0.410 69 R N 0.055 120.564 120.500 0.015 0.000 2.096 69 R HA -0.115 4.225 4.340 0.000 0.000 0.235 69 R C 2.319 178.648 176.300 0.047 0.000 1.127 69 R CA 1.200 57.322 56.100 0.037 0.000 0.968 69 R CB -0.337 29.978 30.300 0.025 0.000 0.861 69 R HN 0.264 nan 8.270 nan 0.000 0.440 70 V N 0.346 120.243 119.914 -0.028 0.000 2.244 70 V HA -0.205 3.915 4.120 0.000 0.000 0.244 70 V C 2.399 178.603 176.094 0.184 0.000 1.042 70 V CA 1.596 63.936 62.300 0.067 0.000 1.006 70 V CB -0.491 31.372 31.823 0.066 0.000 0.641 70 V HN 0.087 nan 8.190 nan 0.000 0.446 71 V N 1.075 121.136 119.914 0.245 0.000 2.324 71 V HA -0.344 3.776 4.120 0.000 0.000 0.250 71 V C 2.393 178.784 176.094 0.494 0.000 1.060 71 V CA 2.665 65.237 62.300 0.454 0.000 1.042 71 V CB -1.119 30.970 31.823 0.444 0.000 0.650 71 V HN 0.731 nan 8.190 nan 0.000 0.450 72 N N 0.746 119.669 118.700 0.372 0.000 2.069 72 N HA -0.123 4.617 4.740 0.000 0.000 0.191 72 N C 1.880 177.494 175.510 0.173 0.000 1.031 72 N CA 1.913 55.160 53.050 0.329 0.000 0.852 72 N CB -0.672 37.960 38.487 0.241 0.000 1.018 72 N HN 0.377 nan 8.380 nan 0.000 0.423 73 G N 0.616 109.495 108.800 0.132 0.000 2.476 73 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 73 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 73 G C 1.443 176.323 174.900 -0.033 0.000 1.164 73 G CA 1.090 46.229 45.100 0.064 0.000 0.768 73 G HN 0.382 nan 8.290 nan 0.000 0.560 74 L N 0.989 122.181 121.223 -0.053 0.000 2.083 74 L HA -0.015 4.325 4.340 0.000 0.000 0.209 74 L C 2.227 178.848 176.870 -0.415 0.000 1.083 74 L CA 2.626 57.294 54.840 -0.287 0.000 0.752 74 L CB -0.682 41.176 42.059 -0.335 0.000 0.899 74 L HN 0.316 nan 8.230 nan 0.000 0.433 75 D N -1.360 118.930 120.400 -0.184 0.000 2.097 75 D HA -0.188 4.452 4.640 0.000 0.000 0.195 75 D C 2.107 178.271 176.300 -0.226 0.000 0.989 75 D CA 1.549 55.439 54.000 -0.184 0.000 0.827 75 D CB 0.023 40.759 40.800 -0.107 0.000 0.966 75 D HN 0.391 nan 8.370 nan 0.000 0.456 76 S N -0.577 115.036 115.700 -0.145 0.000 2.368 76 S HA -0.256 4.214 4.470 0.000 0.000 0.226 76 S C 2.181 176.679 174.600 -0.170 0.000 1.044 76 S CA 1.858 59.982 58.200 -0.126 0.000 1.062 76 S CB -0.705 62.451 63.200 -0.072 0.000 0.931 76 S HN 0.550 nan 8.310 nan 0.000 0.440 77 S N 1.896 117.466 115.700 -0.217 0.000 2.345 77 S HA -0.022 4.448 4.470 0.000 0.000 0.220 77 S C 1.854 176.277 174.600 -0.294 0.000 1.031 77 S CA 1.090 59.138 58.200 -0.254 0.000 0.996 77 S CB -0.914 62.100 63.200 -0.310 0.000 0.882 77 S HN 0.460 nan 8.310 nan 0.000 0.445 78 I N 2.543 122.874 120.570 -0.397 0.000 2.118 78 I HA -0.173 3.997 4.170 0.000 0.000 0.241 78 I C 2.950 178.921 176.117 -0.243 0.000 1.070 78 I CA 1.580 62.642 61.300 -0.398 0.000 1.327 78 I CB -1.222 36.422 38.000 -0.595 0.000 1.034 78 I HN 0.525 nan 8.210 nan 0.000 0.405 79 G N 0.461 109.139 108.800 -0.204 0.000 2.432 79 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 79 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 79 G C 1.519 176.348 174.900 -0.119 0.000 1.135 79 G CA 0.257 45.279 45.100 -0.130 0.000 0.767 79 G HN 0.209 nan 8.290 nan 0.000 0.550 80 L N 0.472 121.613 121.223 -0.137 0.000 2.552 80 L HA 0.302 4.642 4.340 0.000 0.000 0.227 80 L C 2.466 179.266 176.870 -0.117 0.000 1.146 80 L CA 0.421 55.192 54.840 -0.116 0.000 0.858 80 L CB -0.141 41.847 42.059 -0.118 0.000 0.969 80 L HN 0.156 nan 8.230 nan 0.000 0.451 81 L N -1.602 119.539 121.223 -0.137 0.000 2.265 81 L HA -0.202 4.138 4.340 0.000 0.000 0.215 81 L C 2.150 178.963 176.870 -0.095 0.000 1.117 81 L CA 0.921 55.683 54.840 -0.131 0.000 0.782 81 L CB -0.400 41.568 42.059 -0.151 0.000 0.914 81 L HN 0.225 nan 8.230 nan 0.000 0.441 82 S N -1.478 114.173 115.700 -0.081 0.000 2.522 82 S HA -0.080 4.390 4.470 0.000 0.000 0.227 82 S C 0.630 175.197 174.600 -0.056 0.000 0.986 82 S CA 0.562 58.726 58.200 -0.060 0.000 0.929 82 S CB -0.105 63.065 63.200 -0.050 0.000 0.769 82 S HN 0.332 nan 8.310 nan 0.000 0.529 83 D N 0.137 120.499 120.400 -0.064 0.000 2.552 83 D HA 0.310 4.950 4.640 0.000 0.000 0.285 83 D C -2.309 173.953 176.300 -0.064 0.000 1.206 83 D CA -2.216 51.750 54.000 -0.057 0.000 0.826 83 D CB 0.887 41.655 40.800 -0.052 0.000 1.179 83 D HN -0.118 nan 8.370 nan 0.000 0.508 84 P HA -0.224 nan 4.420 nan 0.000 0.217 84 P C 1.321 178.583 177.300 -0.062 0.000 1.158 84 P CA 2.129 65.188 63.100 -0.069 0.000 0.887 84 P CB 0.293 31.955 31.700 -0.063 0.000 0.792 85 A N -1.145 121.644 122.820 -0.051 0.000 1.903 85 A HA -0.270 4.050 4.320 0.000 0.000 0.219 85 A C 2.263 179.819 177.584 -0.047 0.000 1.191 85 A CA 2.930 54.940 52.037 -0.045 0.000 0.638 85 A CB -1.901 17.076 19.000 -0.038 0.000 0.823 85 A HN 0.218 nan 8.150 nan 0.000 0.451 86 T N -0.433 114.091 114.554 -0.051 0.000 2.942 86 T HA -0.010 4.340 4.350 0.000 0.000 0.265 86 T C 1.796 176.458 174.700 -0.063 0.000 1.062 86 T CA 1.062 63.130 62.100 -0.053 0.000 1.139 86 T CB -0.273 68.564 68.868 -0.053 0.000 0.883 86 T HN 0.346 nan 8.240 nan 0.000 0.468 87 L N 2.145 123.323 121.223 -0.074 0.000 2.012 87 L HA -0.112 4.228 4.340 0.000 0.000 0.210 87 L C 1.828 178.649 176.870 -0.083 0.000 1.073 87 L CA 1.848 56.633 54.840 -0.091 0.000 0.748 87 L CB -1.010 40.984 42.059 -0.108 0.000 0.891 87 L HN 0.222 nan 8.230 nan 0.000 0.431 88 N N -0.864 117.792 118.700 -0.073 0.000 2.060 88 N HA -0.234 4.506 4.740 0.000 0.000 0.195 88 N C 1.691 177.172 175.510 -0.048 0.000 1.028 88 N CA 1.587 54.598 53.050 -0.064 0.000 0.861 88 N CB -0.109 38.344 38.487 -0.056 0.000 1.029 88 N HN 0.439 nan 8.380 nan 0.000 0.428 89 E N 0.739 120.915 120.200 -0.039 0.000 2.031 89 E HA -0.235 4.115 4.350 0.000 0.000 0.193 89 E C 2.032 178.627 176.600 -0.007 0.000 0.994 89 E CA 1.045 57.433 56.400 -0.021 0.000 0.800 89 E CB -0.400 29.284 29.700 -0.028 0.000 0.752 89 E HN 0.356 nan 8.360 nan 0.000 0.447 90 Q N 1.009 120.789 119.800 -0.032 0.000 2.061 90 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 90 Q C 2.271 178.274 176.000 0.005 0.000 0.984 90 Q CA 1.372 57.160 55.803 -0.025 0.000 0.846 90 Q CB -0.468 28.233 28.738 -0.061 0.000 0.902 90 Q HN 0.277 nan 8.270 nan 0.000 0.421 91 L N -0.142 121.054 121.223 -0.045 0.000 2.083 91 L HA -0.144 4.196 4.340 0.000 0.000 0.209 91 L C 2.582 179.427 176.870 -0.041 0.000 1.083 91 L CA 1.307 56.104 54.840 -0.071 0.000 0.752 91 L CB -0.711 41.275 42.059 -0.121 0.000 0.899 91 L HN 0.297 nan 8.230 nan 0.000 0.433 92 S N -0.892 114.797 115.700 -0.017 0.000 2.382 92 S HA -0.280 4.190 4.470 0.000 0.000 0.228 92 S C 2.003 176.626 174.600 0.038 0.000 1.027 92 S CA 1.570 59.766 58.200 -0.006 0.000 0.991 92 S CB -0.223 62.978 63.200 0.001 0.000 0.823 92 S HN 0.564 nan 8.310 nan 0.000 0.469 93 H N 0.872 119.930 119.070 -0.019 0.000 2.293 93 H HA 0.092 4.648 4.556 0.000 0.000 0.300 93 H C 2.010 177.361 175.328 0.038 0.000 1.082 93 H CA 2.107 58.160 56.048 0.008 0.000 1.308 93 H CB -0.433 29.334 29.762 0.008 0.000 1.375 93 H HN 0.331 nan 8.280 nan 0.000 0.495 94 L N -0.222 121.085 121.223 0.140 0.000 2.043 94 L HA -0.241 4.099 4.340 0.000 0.000 0.212 94 L C 2.827 179.744 176.870 0.078 0.000 1.075 94 L CA 1.045 55.956 54.840 0.119 0.000 0.752 94 L CB -0.733 41.352 42.059 0.043 0.000 0.891 94 L HN 0.459 nan 8.230 nan 0.000 0.432 95 A N -0.375 122.431 122.820 -0.023 0.000 1.873 95 A HA -0.259 4.061 4.320 0.000 0.000 0.218 95 A C 2.361 179.957 177.584 0.021 0.000 1.193 95 A CA 2.616 54.621 52.037 -0.053 0.000 0.629 95 A CB -1.087 17.862 19.000 -0.084 0.000 0.826 95 A HN 0.394 nan 8.150 nan 0.000 0.447 96 T N 0.211 114.752 114.554 -0.022 0.000 2.720 96 T HA -0.194 4.156 4.350 0.000 0.000 0.268 96 T C 1.987 176.677 174.700 -0.016 0.000 1.037 96 T CA 1.764 63.839 62.100 -0.043 0.000 1.144 96 T CB -0.342 68.456 68.868 -0.117 0.000 0.864 96 T HN 0.630 nan 8.240 nan 0.000 0.444 97 Q N -0.349 119.447 119.800 -0.007 0.000 2.291 97 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 97 Q C 1.867 177.915 176.000 0.080 0.000 0.976 97 Q CA 1.259 57.083 55.803 0.034 0.000 0.875 97 Q CB -0.133 28.657 28.738 0.086 0.000 0.927 97 Q HN 0.667 nan 8.270 nan 0.000 0.450 98 H N -0.182 118.917 119.070 0.049 0.000 2.553 98 H HA 0.090 4.646 4.556 0.000 0.000 0.276 98 H C 1.460 176.824 175.328 0.061 0.000 0.979 98 H CA 0.553 56.663 56.048 0.104 0.000 1.268 98 H CB 0.411 30.294 29.762 0.200 0.000 1.450 98 H HN 0.079 nan 8.280 nan 0.000 0.527 99 K N 0.465 120.944 120.400 0.131 0.000 2.209 99 K HA 0.019 4.339 4.320 0.000 0.000 0.204 99 K C 2.005 178.628 176.600 0.037 0.000 1.048 99 K CA 0.994 57.320 56.287 0.065 0.000 0.940 99 K CB 0.114 32.630 32.500 0.027 0.000 0.729 99 K HN 0.184 nan 8.250 nan 0.000 0.451 100 A N 1.276 124.109 122.820 0.022 0.000 2.209 100 A HA -0.026 4.294 4.320 0.000 0.000 0.212 100 A C 0.539 178.114 177.584 -0.014 0.000 1.158 100 A CA 0.497 52.533 52.037 -0.002 0.000 0.742 100 A CB 0.067 19.058 19.000 -0.013 0.000 0.790 100 A HN 0.013 nan 8.150 nan 0.000 0.472 101 R N 0.758 121.250 120.500 -0.014 0.000 2.288 101 R HA 0.388 4.728 4.340 0.000 0.000 0.326 101 R C -0.829 175.458 176.300 -0.021 0.000 0.959 101 R CA -0.112 55.962 56.100 -0.042 0.000 0.834 101 R CB 1.008 31.251 30.300 -0.096 0.000 1.157 101 R HN 0.178 nan 8.270 nan 0.000 0.470 102 S N 0.689 116.372 115.700 -0.027 0.000 2.516 102 S HA 0.373 4.843 4.470 0.000 0.000 0.282 102 S C 1.242 175.828 174.600 -0.023 0.000 1.286 102 S CA 0.942 59.134 58.200 -0.014 0.000 1.066 102 S CB 0.940 64.130 63.200 -0.016 0.000 0.884 102 S HN 0.875 nan 8.310 nan 0.000 0.491 103 G N 2.085 110.889 108.800 0.006 0.000 2.316 103 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 103 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 103 G C -0.002 174.930 174.900 0.052 0.000 0.999 103 G CA -0.401 44.705 45.100 0.010 0.000 0.649 103 G HN 0.678 nan 8.290 nan 0.000 0.489 104 V N 3.681 123.641 119.914 0.076 0.000 2.397 104 V HA 0.497 4.617 4.120 0.000 0.000 0.262 104 V C 1.042 177.266 176.094 0.217 0.000 1.047 104 V CA 0.803 63.213 62.300 0.183 0.000 1.003 104 V CB 0.270 32.244 31.823 0.251 0.000 1.037 104 V HN 0.748 nan 8.190 nan 0.000 0.480 105 T N 1.275 115.970 114.554 0.236 0.000 2.925 105 T HA 0.380 4.730 4.350 0.000 0.000 0.285 105 T C 0.951 175.819 174.700 0.282 0.000 1.021 105 T CA -0.798 61.424 62.100 0.204 0.000 1.042 105 T CB 1.868 70.827 68.868 0.153 0.000 1.037 105 T HN 0.505 nan 8.240 nan 0.000 0.481 106 K N 1.278 121.783 120.400 0.175 0.000 2.103 106 K HA -0.064 4.256 4.320 0.000 0.000 0.207 106 K C 2.222 178.960 176.600 0.230 0.000 1.048 106 K CA 1.738 58.112 56.287 0.144 0.000 0.930 106 K CB -0.984 31.545 32.500 0.048 0.000 0.716 106 K HN 0.825 nan 8.250 nan 0.000 0.444 107 G N -0.435 108.479 108.800 0.191 0.000 2.509 107 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 107 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 107 G C 1.372 176.407 174.900 0.225 0.000 1.124 107 G CA 0.607 45.816 45.100 0.182 0.000 0.776 107 G HN 0.471 nan 8.290 nan 0.000 0.547 108 G N 0.569 109.536 108.800 0.277 0.000 2.402 108 G HA2 -0.094 3.866 3.960 0.000 0.000 0.216 108 G HA3 -0.094 3.866 3.960 0.000 0.000 0.216 108 G C 1.499 176.551 174.900 0.254 0.000 1.162 108 G CA 0.514 45.770 45.100 0.260 0.000 0.777 108 G HN 0.315 nan 8.290 nan 0.000 0.539 109 F N 1.399 121.469 119.950 0.201 0.000 2.075 109 F HA -0.069 4.458 4.527 0.000 0.000 0.297 109 F C 3.112 179.039 175.800 0.212 0.000 1.113 109 F CA 1.442 59.572 58.000 0.218 0.000 1.218 109 F CB -0.761 38.333 39.000 0.155 0.000 0.984 109 F HN 0.195 nan 8.300 nan 0.000 0.472 110 S N -0.316 115.598 115.700 0.357 0.000 2.413 110 S HA -0.308 4.162 4.470 0.000 0.000 0.237 110 S C 2.133 176.851 174.600 0.197 0.000 1.044 110 S CA 1.402 59.747 58.200 0.242 0.000 1.024 110 S CB -0.536 62.773 63.200 0.181 0.000 0.829 110 S HN 0.360 nan 8.310 nan 0.000 0.475 111 A N 1.080 124.013 122.820 0.189 0.000 1.843 111 A HA 0.176 4.496 4.320 0.000 0.000 0.213 111 A C 2.168 179.830 177.584 0.128 0.000 1.202 111 A CA 1.071 53.194 52.037 0.144 0.000 0.607 111 A CB -0.979 18.108 19.000 0.145 0.000 0.847 111 A HN 0.591 nan 8.150 nan 0.000 0.445 112 I N -0.138 120.518 120.570 0.144 0.000 2.315 112 I HA -0.328 3.842 4.170 0.000 0.000 0.251 112 I C 2.605 178.840 176.117 0.196 0.000 1.125 112 I CA 1.268 62.645 61.300 0.129 0.000 1.392 112 I CB -0.089 37.991 38.000 0.133 0.000 1.065 112 I HN 0.373 nan 8.210 nan 0.000 0.424 113 A N -0.050 122.890 122.820 0.199 0.000 1.877 113 A HA -0.291 4.029 4.320 0.000 0.000 0.216 113 A C 2.175 179.757 177.584 -0.002 0.000 1.186 113 A CA 1.832 53.877 52.037 0.014 0.000 0.620 113 A CB -0.702 18.394 19.000 0.161 0.000 0.822 113 A HN 0.580 nan 8.150 nan 0.000 0.443 114 Q N -0.258 119.575 119.800 0.056 0.000 2.096 114 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 114 Q C 2.515 178.514 176.000 -0.001 0.000 0.982 114 Q CA 1.762 57.588 55.803 0.039 0.000 0.850 114 Q CB -0.252 28.515 28.738 0.048 0.000 0.901 114 Q HN 0.674 nan 8.270 nan 0.000 0.422 115 S N 0.579 116.267 115.700 -0.019 0.000 2.359 115 S HA -0.183 4.287 4.470 0.000 0.000 0.222 115 S C 1.599 176.097 174.600 -0.169 0.000 1.038 115 S CA 1.344 59.477 58.200 -0.112 0.000 1.051 115 S CB -0.535 62.559 63.200 -0.175 0.000 0.944 115 S HN 0.281 nan 8.310 nan 0.000 0.433 116 F N 1.524 121.353 119.950 -0.202 0.000 2.087 116 F HA -0.186 4.341 4.527 0.000 0.000 0.299 116 F C 2.165 177.762 175.800 -0.337 0.000 1.100 116 F CA 1.233 59.086 58.000 -0.244 0.000 1.226 116 F CB -0.480 38.392 39.000 -0.214 0.000 0.983 116 F HN 0.133 nan 8.300 nan 0.000 0.479 117 L N -0.728 120.466 121.223 -0.049 0.000 2.187 117 L HA -0.244 4.096 4.340 0.000 0.000 0.213 117 L C 2.460 179.246 176.870 -0.140 0.000 1.100 117 L CA 1.281 56.074 54.840 -0.079 0.000 0.765 117 L CB -0.352 41.740 42.059 0.056 0.000 0.904 117 L HN 0.102 nan 8.230 nan 0.000 0.437 118 R N -1.517 118.898 120.500 -0.143 0.000 2.127 118 R HA -0.036 4.304 4.340 0.000 0.000 0.217 118 R C 2.045 178.214 176.300 -0.218 0.000 1.074 118 R CA 0.700 56.713 56.100 -0.145 0.000 0.991 118 R CB 0.128 30.363 30.300 -0.108 0.000 0.895 118 R HN 0.203 nan 8.270 nan 0.000 0.450 119 V N 0.611 120.355 119.914 -0.284 0.000 2.300 119 V HA -0.182 3.938 4.120 0.000 0.000 0.241 119 V C 2.346 178.200 176.094 -0.399 0.000 1.034 119 V CA 1.115 63.228 62.300 -0.311 0.000 1.021 119 V CB -0.350 31.268 31.823 -0.342 0.000 0.662 119 V HN 0.170 nan 8.190 nan 0.000 0.458 120 M N 0.617 119.880 119.600 -0.561 0.000 2.204 120 M HA -0.171 4.309 4.480 0.000 0.000 0.255 120 M C 0.282 176.063 176.300 -0.865 0.000 1.073 120 M CA 2.374 57.184 55.300 -0.817 0.000 1.084 120 M CB -2.706 29.017 32.600 -1.462 0.000 1.289 120 M HN 0.284 nan 8.290 nan 0.000 0.419 121 P HA -0.189 nan 4.420 nan 0.000 0.218 121 P C 1.257 178.400 177.300 -0.261 0.000 1.146 121 P CA 1.515 64.306 63.100 -0.515 0.000 0.813 121 P CB -0.350 31.198 31.700 -0.252 0.000 0.778 122 Q N -0.839 118.805 119.800 -0.260 0.000 2.137 122 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 122 Q C 2.247 178.159 176.000 -0.147 0.000 0.960 122 Q CA 0.893 56.596 55.803 -0.167 0.000 0.847 122 Q CB -0.308 28.336 28.738 -0.157 0.000 0.915 122 Q HN 0.162 nan 8.270 nan 0.000 0.448 123 V N -0.131 119.674 119.914 -0.182 0.000 2.922 123 V HA 0.276 4.396 4.120 0.000 0.000 0.242 123 V C 0.522 176.547 176.094 -0.116 0.000 1.094 123 V CA 0.436 62.653 62.300 -0.139 0.000 1.106 123 V CB 0.357 32.094 31.823 -0.144 0.000 0.799 123 V HN 0.235 nan 8.190 nan 0.000 0.474 124 A N 0.129 122.859 122.820 -0.151 0.000 2.386 124 A HA 0.510 4.830 4.320 0.000 0.000 0.248 124 A C 1.212 178.792 177.584 -0.006 0.000 1.082 124 A CA 0.672 52.671 52.037 -0.062 0.000 0.789 124 A CB 0.523 19.486 19.000 -0.062 0.000 1.025 124 A HN 0.468 nan 8.150 nan 0.000 0.490 125 S N -0.296 115.432 115.700 0.046 0.000 2.163 125 S HA -0.031 4.439 4.470 0.000 0.000 0.151 125 S C 0.685 175.341 174.600 0.093 0.000 1.382 125 S CA 0.346 58.577 58.200 0.052 0.000 2.383 125 S CB -0.362 62.868 63.200 0.049 0.000 0.325 125 S HN 0.794 nan 8.310 nan 0.000 0.349 126 C N 3.184 122.541 119.300 0.096 0.000 2.551 126 C HA 0.322 4.782 4.460 0.000 0.000 0.378 126 C C 0.140 175.227 174.990 0.162 0.000 1.101 126 C CA -0.677 58.404 59.018 0.105 0.000 1.360 126 C CB -2.605 25.176 27.740 0.068 0.000 1.895 126 C HN 0.463 nan 8.230 nan 0.000 0.540 127 F N 3.953 123.908 119.950 0.008 0.000 2.429 127 F HA 0.286 4.813 4.527 0.000 0.000 0.348 127 F C 0.518 176.334 175.800 0.027 0.000 1.109 127 F CA -0.001 58.003 58.000 0.007 0.000 1.232 127 F CB 0.432 39.402 39.000 -0.051 0.000 1.157 127 F HN 0.473 nan 8.300 nan 0.000 0.564 128 N N 7.941 126.219 118.700 -0.703 0.000 2.800 128 N HA 0.280 5.020 4.740 0.000 0.000 0.240 128 N C -1.998 172.993 175.510 -0.865 0.000 1.096 128 N CA -2.553 50.178 53.050 -0.531 0.000 0.877 128 N CB 1.054 39.404 38.487 -0.228 0.000 1.138 128 N HN 0.277 nan 8.380 nan 0.000 0.509 129 P HA -0.162 nan 4.420 nan 0.000 0.214 129 P C 0.491 177.743 177.300 -0.080 0.000 1.163 129 P CA 1.270 64.140 63.100 -0.383 0.000 0.889 129 P CB 0.604 32.293 31.700 -0.018 0.000 0.790 130 D N 0.289 120.651 120.400 -0.064 0.000 2.108 130 D HA -0.154 4.486 4.640 0.000 0.000 0.190 130 D C 2.288 178.598 176.300 0.015 0.000 0.995 130 D CA 1.963 55.963 54.000 -0.001 0.000 0.834 130 D CB -1.122 39.670 40.800 -0.014 0.000 0.967 130 D HN 0.124 nan 8.370 nan 0.000 0.446 131 A N 1.462 124.271 122.820 -0.018 0.000 1.873 131 A HA -0.209 4.111 4.320 0.000 0.000 0.218 131 A C 2.186 179.796 177.584 0.043 0.000 1.193 131 A CA 1.851 53.887 52.037 -0.001 0.000 0.629 131 A CB -1.389 17.602 19.000 -0.014 0.000 0.826 131 A HN 0.537 nan 8.150 nan 0.000 0.447 132 W N 1.042 122.266 121.300 -0.126 0.000 2.317 132 W HA -0.221 4.439 4.660 0.000 0.000 0.318 132 W C 2.373 178.931 176.519 0.066 0.000 1.227 132 W CA 2.411 59.746 57.345 -0.016 0.000 1.269 132 W CB -0.903 28.548 29.460 -0.015 0.000 1.155 132 W HN 0.389 nan 8.180 nan 0.000 0.484 133 S N 0.575 116.455 115.700 0.300 0.000 2.359 133 S HA -0.245 4.225 4.470 0.000 0.000 0.222 133 S C 2.059 176.693 174.600 0.056 0.000 1.038 133 S CA 2.073 60.399 58.200 0.210 0.000 1.051 133 S CB -0.471 62.849 63.200 0.200 0.000 0.944 133 S HN 0.304 nan 8.310 nan 0.000 0.433 134 R N -0.288 120.227 120.500 0.025 0.000 2.136 134 R HA -0.187 4.153 4.340 0.000 0.000 0.242 134 R C 2.583 178.840 176.300 -0.072 0.000 1.131 134 R CA 2.073 58.164 56.100 -0.016 0.000 0.937 134 R CB -1.102 29.185 30.300 -0.022 0.000 0.863 134 R HN 0.486 nan 8.270 nan 0.000 0.435 135 c N -0.651 117.871 118.600 -0.130 0.000 2.450 135 c HA -0.037 4.533 4.570 0.000 0.000 0.279 135 c C 2.343 176.242 174.090 -0.317 0.000 1.335 135 c CA -0.168 56.032 56.329 -0.216 0.000 1.749 135 c CB -1.022 41.345 42.510 -0.238 0.000 1.963 135 c HN 0.436 nan 8.230 nan 0.000 0.501 136 F N 2.738 122.370 119.950 -0.531 0.000 2.102 136 F HA -0.130 4.397 4.527 0.000 0.000 0.298 136 F C 2.232 177.847 175.800 -0.307 0.000 1.105 136 F CA 1.721 59.365 58.000 -0.593 0.000 1.239 136 F CB -0.422 38.173 39.000 -0.675 0.000 0.991 136 F HN 0.221 nan 8.300 nan 0.000 0.474 137 N N 0.473 119.187 118.700 0.023 0.000 2.289 137 N HA -0.201 4.539 4.740 0.000 0.000 0.184 137 N C 1.901 177.340 175.510 -0.117 0.000 1.016 137 N CA 1.098 54.155 53.050 0.012 0.000 0.872 137 N CB -0.446 38.076 38.487 0.058 0.000 0.973 137 N HN 0.247 nan 8.380 nan 0.000 0.433 138 R N 1.744 122.145 120.500 -0.165 0.000 2.075 138 R HA 0.086 4.426 4.340 0.000 0.000 0.232 138 R C 2.013 178.171 176.300 -0.237 0.000 1.126 138 R CA 1.024 57.018 56.100 -0.175 0.000 0.963 138 R CB -0.759 29.438 30.300 -0.171 0.000 0.858 138 R HN 0.207 nan 8.270 nan 0.000 0.435 139 I N 0.009 120.371 120.570 -0.347 0.000 2.252 139 I HA -0.217 3.953 4.170 0.000 0.000 0.245 139 I C 1.912 177.801 176.117 -0.380 0.000 1.102 139 I CA 1.597 62.654 61.300 -0.406 0.000 1.385 139 I CB -0.531 37.111 38.000 -0.597 0.000 1.064 139 I HN 0.238 nan 8.210 nan 0.000 0.414 140 T N 0.372 114.694 114.554 -0.386 0.000 2.595 140 T HA -0.203 4.147 4.350 0.000 0.000 0.264 140 T C 1.926 176.459 174.700 -0.278 0.000 1.058 140 T CA 2.340 64.279 62.100 -0.268 0.000 1.166 140 T CB -0.389 68.441 68.868 -0.064 0.000 0.863 140 T HN 0.344 nan 8.240 nan 0.000 0.415 141 T N 0.977 115.413 114.554 -0.196 0.000 2.653 141 T HA -0.211 4.139 4.350 0.000 0.000 0.267 141 T C 2.005 176.587 174.700 -0.197 0.000 1.037 141 T CA 1.723 63.721 62.100 -0.170 0.000 1.159 141 T CB -0.995 67.799 68.868 -0.124 0.000 0.859 141 T HN 0.556 nan 8.240 nan 0.000 0.449 142 G N 0.621 109.300 108.800 -0.202 0.000 2.404 142 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 142 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 142 G C 1.567 176.334 174.900 -0.222 0.000 1.174 142 G CA 0.703 45.693 45.100 -0.184 0.000 0.780 142 G HN 0.438 nan 8.290 nan 0.000 0.537 143 M N 0.267 119.690 119.600 -0.295 0.000 2.202 143 M HA -0.039 4.441 4.480 0.000 0.000 0.262 143 M C 1.611 177.623 176.300 -0.480 0.000 1.063 143 M CA 1.133 56.212 55.300 -0.368 0.000 1.097 143 M CB -0.059 32.286 32.600 -0.425 0.000 1.382 143 M HN 0.206 nan 8.290 nan 0.000 0.413 144 T N 1.013 115.246 114.554 -0.536 0.000 3.400 144 T HA 0.136 4.486 4.350 0.000 0.000 0.362 144 T C 0.791 175.341 174.700 -0.250 0.000 1.823 144 T CA -0.343 61.465 62.100 -0.487 0.000 1.374 144 T CB 0.161 68.639 68.868 -0.649 0.000 1.130 144 T HN 0.173 nan 8.240 nan 0.000 0.744 145 E N 2.531 122.625 120.200 -0.177 0.000 2.024 145 E HA 0.069 4.419 4.350 0.000 0.000 0.190 145 E C -0.498 176.056 176.600 -0.077 0.000 0.974 145 E CA 0.845 57.178 56.400 -0.112 0.000 0.810 145 E CB -0.308 29.339 29.700 -0.089 0.000 0.775 145 E HN 0.567 nan 8.360 nan 0.000 0.453 146 P HA 0.154 nan 4.420 nan 0.000 0.259 146 P C 0.554 177.841 177.300 -0.020 0.000 1.233 146 P CA 0.083 63.163 63.100 -0.033 0.000 0.827 146 P CB 0.426 32.113 31.700 -0.023 0.000 1.154 147 L N 0.970 122.178 121.223 -0.026 0.000 2.573 147 L HA -0.051 4.289 4.340 0.000 0.000 0.290 147 L C -0.914 175.964 176.870 0.015 0.000 1.247 147 L CA -0.943 53.901 54.840 0.008 0.000 0.876 147 L CB -0.724 41.342 42.059 0.011 0.000 1.123 147 L HN -0.067 nan 8.230 nan 0.000 0.505 148 P HA -0.071 nan 4.420 nan 0.000 0.211 148 P C -0.435 176.889 177.300 0.039 0.000 0.969 148 P CA 1.049 64.170 63.100 0.035 0.000 0.938 148 P CB 0.241 31.968 31.700 0.044 0.000 0.603 149 A N 0.000 122.855 122.820 0.058 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.075 52.037 0.064 0.000 0.836 149 A CB 0.000 19.027 19.000 0.045 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486