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 2i2w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISDVSHISC VGNDFGFNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.051 176.300 -0.415 0.000 1.140 1 M CA 0.000 55.009 55.300 -0.485 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 2 Y N 0.824 121.121 120.300 -0.004 0.000 2.675 2 Y HA 0.190 4.740 4.550 0.000 0.000 0.248 2 Y C 1.702 177.600 175.900 -0.004 0.000 1.161 2 Y CA -0.156 57.941 58.100 -0.006 0.000 1.203 2 Y CB 0.775 39.230 38.460 -0.009 0.000 1.262 2 Y HN 0.713 nan 8.280 nan 0.000 0.544 3 Q N 0.981 120.855 119.800 0.122 0.000 2.096 3 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 3 Q C 0.908 176.946 176.000 0.064 0.000 0.982 3 Q CA 2.141 57.989 55.803 0.076 0.000 0.850 3 Q CB 0.168 28.931 28.738 0.041 0.000 0.901 3 Q HN 0.476 nan 8.270 nan 0.000 0.422 4 D N 0.413 120.849 120.400 0.060 0.000 2.149 4 D HA -0.128 4.512 4.640 0.000 0.000 0.201 4 D C 1.905 178.239 176.300 0.057 0.000 0.972 4 D CA 0.504 54.533 54.000 0.049 0.000 0.835 4 D CB -0.171 40.653 40.800 0.040 0.000 0.966 4 D HN 0.282 nan 8.370 nan 0.000 0.476 5 L N 0.689 121.961 121.223 0.081 0.000 2.017 5 L HA -0.159 4.181 4.340 0.000 0.000 0.208 5 L C 2.305 179.200 176.870 0.040 0.000 1.073 5 L CA 1.055 55.937 54.840 0.070 0.000 0.745 5 L CB -0.203 41.919 42.059 0.106 0.000 0.894 5 L HN -0.045 nan 8.230 nan 0.000 0.432 6 I N -0.224 120.373 120.570 0.045 0.000 2.151 6 I HA -0.366 3.804 4.170 0.000 0.000 0.243 6 I C 2.779 178.907 176.117 0.019 0.000 1.080 6 I CA 1.512 62.824 61.300 0.020 0.000 1.339 6 I CB -0.441 37.576 38.000 0.028 0.000 1.039 6 I HN 0.283 nan 8.210 nan 0.000 0.409 7 R N 0.362 120.879 120.500 0.029 0.000 2.092 7 R HA -0.180 4.160 4.340 0.000 0.000 0.231 7 R C 2.084 178.401 176.300 0.027 0.000 1.119 7 R CA 1.833 57.948 56.100 0.025 0.000 0.970 7 R CB -0.769 29.547 30.300 0.026 0.000 0.864 7 R HN 0.432 nan 8.270 nan 0.000 0.440 8 N N 1.014 119.734 118.700 0.034 0.000 2.104 8 N HA -0.187 4.553 4.740 0.000 0.000 0.190 8 N C 1.639 177.174 175.510 0.041 0.000 1.024 8 N CA 1.370 54.445 53.050 0.041 0.000 0.853 8 N CB 0.104 38.620 38.487 0.050 0.000 1.008 8 N HN 0.120 nan 8.380 nan 0.000 0.424 9 E N 0.460 120.677 120.200 0.029 0.000 2.058 9 E HA -0.181 4.169 4.350 0.000 0.000 0.194 9 E C 2.170 178.776 176.600 0.009 0.000 0.997 9 E CA 0.948 57.360 56.400 0.019 0.000 0.801 9 E CB -0.483 29.213 29.700 -0.008 0.000 0.746 9 E HN 0.510 nan 8.360 nan 0.000 0.450 10 L N 0.759 121.985 121.223 0.005 0.000 2.093 10 L HA -0.175 4.165 4.340 0.000 0.000 0.208 10 L C 2.025 178.898 176.870 0.005 0.000 1.085 10 L CA 1.155 55.995 54.840 -0.000 0.000 0.755 10 L CB -0.426 41.634 42.059 0.002 0.000 0.904 10 L HN 0.132 nan 8.230 nan 0.000 0.435 11 N N -0.672 118.037 118.700 0.016 0.000 2.331 11 N HA -0.196 4.544 4.740 0.000 0.000 0.180 11 N C 1.772 177.296 175.510 0.024 0.000 1.019 11 N CA 0.557 53.619 53.050 0.021 0.000 0.881 11 N CB 0.055 38.559 38.487 0.028 0.000 0.972 11 N HN 0.345 nan 8.380 nan 0.000 0.435 12 E N 1.078 121.296 120.200 0.030 0.000 2.106 12 E HA -0.150 4.200 4.350 0.000 0.000 0.192 12 E C 1.937 178.524 176.600 -0.022 0.000 0.984 12 E CA 0.857 57.277 56.400 0.033 0.000 0.806 12 E CB 0.012 29.756 29.700 0.073 0.000 0.750 12 E HN 0.374 nan 8.360 nan 0.000 0.458 13 A N 1.314 124.112 122.820 -0.037 0.000 1.902 13 A HA -0.126 4.194 4.320 0.000 0.000 0.217 13 A C 2.404 179.963 177.584 -0.041 0.000 1.181 13 A CA 1.826 53.822 52.037 -0.068 0.000 0.623 13 A CB -0.779 18.187 19.000 -0.057 0.000 0.818 13 A HN 0.410 nan 8.150 nan 0.000 0.443 14 A N 0.083 122.896 122.820 -0.012 0.000 1.877 14 A HA -0.200 4.120 4.320 0.000 0.000 0.216 14 A C 1.917 179.511 177.584 0.018 0.000 1.186 14 A CA 1.711 53.752 52.037 0.007 0.000 0.620 14 A CB -0.578 18.430 19.000 0.014 0.000 0.822 14 A HN 0.669 nan 8.150 nan 0.000 0.443 15 E N -0.778 119.436 120.200 0.022 0.000 2.107 15 E HA -0.104 4.246 4.350 0.000 0.000 0.191 15 E C 2.028 178.660 176.600 0.054 0.000 0.982 15 E CA 1.371 57.797 56.400 0.044 0.000 0.809 15 E CB -0.453 29.282 29.700 0.058 0.000 0.756 15 E HN 0.591 nan 8.360 nan 0.000 0.459 16 T N 2.180 116.745 114.554 0.018 0.000 2.665 16 T HA -0.188 4.162 4.350 0.000 0.000 0.268 16 T C 1.893 176.620 174.700 0.044 0.000 1.035 16 T CA 1.270 63.370 62.100 -0.001 0.000 1.151 16 T CB -0.282 68.478 68.868 -0.180 0.000 0.862 16 T HN 0.065 nan 8.240 nan 0.000 0.438 17 L N 1.428 122.665 121.223 0.023 0.000 2.056 17 L HA 0.179 4.519 4.340 0.000 0.000 0.207 17 L C 2.595 179.543 176.870 0.130 0.000 1.078 17 L CA 1.856 56.739 54.840 0.072 0.000 0.749 17 L CB -1.146 40.934 42.059 0.035 0.000 0.901 17 L HN 0.209 nan 8.230 nan 0.000 0.433 18 A N -0.128 122.743 122.820 0.086 0.000 1.908 18 A HA -0.226 4.094 4.320 0.000 0.000 0.218 18 A C 2.080 179.715 177.584 0.086 0.000 1.181 18 A CA 1.903 53.985 52.037 0.075 0.000 0.627 18 A CB -0.855 18.177 19.000 0.054 0.000 0.818 18 A HN 0.620 nan 8.150 nan 0.000 0.445 19 N N -1.145 117.620 118.700 0.107 0.000 2.166 19 N HA -0.126 4.614 4.740 0.000 0.000 0.186 19 N C 1.404 176.999 175.510 0.142 0.000 1.019 19 N CA 1.496 54.615 53.050 0.114 0.000 0.856 19 N CB -0.557 38.010 38.487 0.133 0.000 0.993 19 N HN 0.570 nan 8.380 nan 0.000 0.426 20 F N 1.284 121.242 119.950 0.013 0.000 2.128 20 F HA 0.089 4.616 4.527 0.000 0.000 0.295 20 F C 2.202 178.002 175.800 -0.000 0.000 1.100 20 F CA 0.523 58.527 58.000 0.006 0.000 1.260 20 F CB -0.410 38.592 39.000 0.002 0.000 1.009 20 F HN -0.081 nan 8.300 nan 0.000 0.476 21 L N 1.165 122.439 121.223 0.085 0.000 2.042 21 L HA -0.274 4.066 4.340 0.000 0.000 0.210 21 L C 2.692 179.504 176.870 -0.096 0.000 1.076 21 L CA 2.057 56.877 54.840 -0.034 0.000 0.749 21 L CB -0.675 41.416 42.059 0.053 0.000 0.893 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 K N -0.595 119.772 120.400 -0.055 0.000 2.280 22 K HA -0.192 4.128 4.320 0.000 0.000 0.202 22 K C 0.349 176.886 176.600 -0.105 0.000 1.047 22 K CA 1.129 57.382 56.287 -0.057 0.000 0.942 22 K CB -0.261 32.228 32.500 -0.017 0.000 0.739 22 K HN 0.168 nan 8.250 nan 0.000 0.457 23 D N 2.165 122.467 120.400 -0.164 0.000 2.380 23 D HA 0.041 4.681 4.640 0.000 0.000 0.230 23 D C 0.020 176.162 176.300 -0.264 0.000 1.154 23 D CA -0.335 53.557 54.000 -0.181 0.000 0.859 23 D CB 1.002 41.708 40.800 -0.157 0.000 1.045 23 D HN 0.077 nan 8.370 nan 0.000 0.495 24 D N 2.961 123.206 120.400 -0.258 0.000 2.309 24 D HA -0.157 4.483 4.640 0.000 0.000 0.212 24 D C 1.503 177.440 176.300 -0.605 0.000 0.968 24 D CA 0.612 54.365 54.000 -0.412 0.000 0.882 24 D CB 0.383 40.942 40.800 -0.402 0.000 0.918 24 D HN 0.533 nan 8.370 nan 0.000 0.503 25 A N 1.533 124.124 122.820 -0.383 0.000 1.930 25 A HA -0.188 4.132 4.320 0.000 0.000 0.217 25 A C 1.956 179.406 177.584 -0.223 0.000 1.175 25 A CA 1.201 53.073 52.037 -0.276 0.000 0.627 25 A CB -0.694 18.222 19.000 -0.140 0.000 0.815 25 A HN 0.238 nan 8.150 nan 0.000 0.443 26 N N 0.194 118.723 118.700 -0.285 0.000 2.104 26 N HA -0.150 4.590 4.740 0.000 0.000 0.190 26 N C 1.544 176.892 175.510 -0.270 0.000 1.024 26 N CA 1.493 54.339 53.050 -0.341 0.000 0.853 26 N CB -0.282 37.722 38.487 -0.805 0.000 1.008 26 N HN 0.393 nan 8.380 nan 0.000 0.424 27 I N 1.049 121.442 120.570 -0.295 0.000 2.179 27 I HA -0.232 3.938 4.170 0.000 0.000 0.242 27 I C 1.931 178.063 176.117 0.024 0.000 1.088 27 I CA 1.647 62.867 61.300 -0.133 0.000 1.357 27 I CB -1.597 36.323 38.000 -0.134 0.000 1.051 27 I HN 0.257 nan 8.210 nan 0.000 0.409 28 H N 1.306 120.342 119.070 -0.056 0.000 2.387 28 H HA -0.033 4.523 4.556 0.000 0.000 0.299 28 H C 2.342 177.656 175.328 -0.024 0.000 1.099 28 H CA 1.417 57.445 56.048 -0.033 0.000 1.315 28 H CB -0.598 29.145 29.762 -0.032 0.000 1.380 28 H HN 0.347 nan 8.280 nan 0.000 0.513 29 A N 0.871 123.743 122.820 0.087 0.000 1.902 29 A HA -0.102 4.218 4.320 0.000 0.000 0.217 29 A C 2.635 180.248 177.584 0.047 0.000 1.181 29 A CA 1.335 53.401 52.037 0.049 0.000 0.623 29 A CB -0.765 18.250 19.000 0.025 0.000 0.818 29 A HN 0.326 nan 8.150 nan 0.000 0.443 30 I N -0.398 120.206 120.570 0.056 0.000 2.127 30 I HA -0.354 3.816 4.170 0.000 0.000 0.241 30 I C 2.833 178.986 176.117 0.061 0.000 1.075 30 I CA 2.031 63.374 61.300 0.070 0.000 1.334 30 I CB -0.517 37.542 38.000 0.098 0.000 1.040 30 I HN 0.596 nan 8.210 nan 0.000 0.405 31 Q N 1.526 121.365 119.800 0.064 0.000 2.030 31 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 31 Q C 2.394 178.408 176.000 0.023 0.000 0.986 31 Q CA 1.743 57.575 55.803 0.047 0.000 0.843 31 Q CB -0.109 28.656 28.738 0.046 0.000 0.904 31 Q HN 0.393 nan 8.270 nan 0.000 0.420 32 R N 0.144 120.655 120.500 0.020 0.000 2.105 32 R HA -0.148 4.192 4.340 0.000 0.000 0.239 32 R C 2.437 178.732 176.300 -0.009 0.000 1.135 32 R CA 1.130 57.229 56.100 -0.001 0.000 0.967 32 R CB -0.575 29.726 30.300 0.001 0.000 0.861 32 R HN 0.406 nan 8.270 nan 0.000 0.442 33 A N 1.644 124.464 122.820 0.001 0.000 1.865 33 A HA -0.183 4.137 4.320 0.000 0.000 0.217 33 A C 2.460 180.037 177.584 -0.012 0.000 1.191 33 A CA 1.919 53.949 52.037 -0.012 0.000 0.623 33 A CB -0.850 18.146 19.000 -0.006 0.000 0.826 33 A HN 0.408 nan 8.150 nan 0.000 0.444 34 A N -0.786 122.044 122.820 0.016 0.000 1.940 34 A HA -0.029 4.291 4.320 0.000 0.000 0.219 34 A C 2.240 179.806 177.584 -0.031 0.000 1.176 34 A CA 1.954 54.004 52.037 0.022 0.000 0.631 34 A CB -0.928 18.104 19.000 0.052 0.000 0.814 34 A HN 0.442 nan 8.150 nan 0.000 0.446 35 V N -0.328 119.567 119.914 -0.031 0.000 2.358 35 V HA -0.202 3.918 4.120 0.000 0.000 0.246 35 V C 2.461 178.502 176.094 -0.088 0.000 1.047 35 V CA 1.799 64.068 62.300 -0.052 0.000 1.035 35 V CB -0.784 31.017 31.823 -0.035 0.000 0.658 35 V HN 0.607 nan 8.190 nan 0.000 0.452 36 L N -0.138 121.034 121.223 -0.086 0.000 2.012 36 L HA -0.147 4.193 4.340 0.000 0.000 0.210 36 L C 2.187 178.938 176.870 -0.198 0.000 1.073 36 L CA 1.882 56.656 54.840 -0.110 0.000 0.748 36 L CB -0.684 41.326 42.059 -0.082 0.000 0.891 36 L HN 0.197 nan 8.230 nan 0.000 0.431 37 L N -0.523 120.558 121.223 -0.237 0.000 1.994 37 L HA -0.205 4.136 4.340 0.000 0.000 0.208 37 L C 2.697 179.092 176.870 -0.792 0.000 1.071 37 L CA 1.453 56.011 54.840 -0.469 0.000 0.745 37 L CB -0.996 40.882 42.059 -0.302 0.000 0.892 37 L HN 0.387 nan 8.230 nan 0.000 0.431 38 A N -0.326 122.233 122.820 -0.435 0.000 1.902 38 A HA -0.238 4.082 4.320 0.000 0.000 0.217 38 A C 1.934 179.385 177.584 -0.221 0.000 1.181 38 A CA 2.035 53.891 52.037 -0.303 0.000 0.623 38 A CB -0.573 18.359 19.000 -0.114 0.000 0.818 38 A HN 0.385 nan 8.150 nan 0.000 0.443 39 D N -0.023 120.271 120.400 -0.176 0.000 2.178 39 D HA -0.069 4.571 4.640 0.000 0.000 0.201 39 D C 2.279 178.511 176.300 -0.114 0.000 0.980 39 D CA 1.443 55.377 54.000 -0.110 0.000 0.842 39 D CB -0.253 40.494 40.800 -0.088 0.000 0.948 39 D HN 0.435 nan 8.370 nan 0.000 0.472 40 S N 0.598 116.177 115.700 -0.202 0.000 2.355 40 S HA -0.122 4.348 4.470 0.000 0.000 0.222 40 S C 1.802 176.391 174.600 -0.018 0.000 1.031 40 S CA 0.598 58.712 58.200 -0.145 0.000 0.993 40 S CB -0.433 62.653 63.200 -0.191 0.000 0.859 40 S HN 0.160 nan 8.310 nan 0.000 0.453 41 F N 1.951 121.870 119.950 -0.051 0.000 2.091 41 F HA -0.093 4.434 4.527 0.000 0.000 0.299 41 F C 2.206 177.964 175.800 -0.070 0.000 1.103 41 F CA 0.816 58.770 58.000 -0.076 0.000 1.228 41 F CB -0.933 37.974 39.000 -0.155 0.000 0.984 41 F HN 0.139 nan 8.300 nan 0.000 0.477 42 K N -0.411 120.066 120.400 0.129 0.000 2.365 42 K HA 0.087 4.407 4.320 0.000 0.000 0.199 42 K C 1.729 178.352 176.600 0.039 0.000 1.045 42 K CA 0.791 57.111 56.287 0.054 0.000 0.962 42 K CB -0.242 32.267 32.500 0.015 0.000 0.759 42 K HN 0.206 nan 8.250 nan 0.000 0.469 43 A N 0.010 122.854 122.820 0.041 0.000 2.379 43 A HA 0.304 4.624 4.320 0.000 0.000 0.236 43 A C 1.210 178.820 177.584 0.043 0.000 1.272 43 A CA 0.485 52.538 52.037 0.027 0.000 0.886 43 A CB -0.161 18.843 19.000 0.008 0.000 0.962 43 A HN 0.340 nan 8.150 nan 0.000 0.504 44 G N -1.406 107.435 108.800 0.068 0.000 2.179 44 G HA2 -0.094 3.866 3.960 0.000 0.000 0.260 44 G HA3 -0.094 3.866 3.960 0.000 0.000 0.260 44 G C 0.780 175.735 174.900 0.091 0.000 0.977 44 G CA 0.304 45.442 45.100 0.064 0.000 0.641 44 G HN 1.417 nan 8.290 nan 0.000 0.533 45 G N -0.004 108.868 108.800 0.120 0.000 2.569 45 G HA2 0.598 4.559 3.960 0.000 0.000 0.249 45 G HA3 0.598 4.559 3.960 0.000 0.000 0.249 45 G C 0.177 175.225 174.900 0.247 0.000 1.216 45 G CA 0.384 45.564 45.100 0.133 0.000 0.845 45 G HN 1.016 nan 8.290 nan 0.000 0.568 46 K N -1.238 119.290 120.400 0.213 0.000 2.352 46 K HA 0.743 5.064 4.320 0.000 0.000 0.240 46 K C -1.484 175.290 176.600 0.289 0.000 1.017 46 K CA -1.016 55.448 56.287 0.296 0.000 0.851 46 K CB 2.397 35.017 32.500 0.200 0.000 1.261 46 K HN 0.401 nan 8.250 nan 0.000 0.451 47 V N 2.516 122.654 119.914 0.373 0.000 2.513 47 V HA 0.459 4.579 4.120 0.000 0.000 0.299 47 V C -1.315 174.937 176.094 0.264 0.000 1.035 47 V CA -0.956 61.530 62.300 0.311 0.000 0.889 47 V CB 1.186 33.269 31.823 0.434 0.000 0.988 47 V HN 0.671 nan 8.190 nan 0.000 0.440 48 L N 6.885 128.221 121.223 0.189 0.000 2.305 48 L HA 0.615 4.956 4.340 0.000 0.000 0.284 48 L C 0.093 177.017 176.870 0.090 0.000 1.013 48 L CA -0.296 54.640 54.840 0.161 0.000 0.819 48 L CB 1.939 44.092 42.059 0.158 0.000 1.227 48 L HN 0.806 nan 8.230 nan 0.000 0.417 49 S N 1.957 117.701 115.700 0.073 0.000 2.549 49 S HA 0.829 5.299 4.470 0.000 0.000 0.297 49 S C -0.360 174.128 174.600 -0.186 0.000 1.115 49 S CA -0.724 57.444 58.200 -0.054 0.000 1.059 49 S CB 1.867 65.094 63.200 0.046 0.000 1.046 49 S HN 0.774 nan 8.310 nan 0.000 0.506 50 C N -0.647 118.445 119.300 -0.346 0.000 3.239 50 C HA 1.045 5.506 4.460 0.000 0.000 0.317 50 C C -0.024 174.678 174.990 -0.479 0.000 1.310 50 C CA -0.107 58.509 59.018 -0.670 0.000 1.371 50 C CB 0.843 27.687 27.740 -1.494 0.000 1.714 50 C HN 1.540 nan 8.230 nan 0.000 0.473 51 G N 1.821 110.430 108.800 -0.318 0.000 2.596 51 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 51 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 51 G C -2.059 172.995 174.900 0.257 0.000 1.513 51 G CA -0.543 44.560 45.100 0.005 0.000 0.851 51 G HN 0.869 nan 8.290 nan 0.000 0.548 52 N N -0.150 118.693 118.700 0.239 0.000 2.489 52 N HA 0.694 5.434 4.740 0.000 0.000 0.284 52 N C 1.172 176.772 175.510 0.150 0.000 1.158 52 N CA 0.798 53.979 53.050 0.218 0.000 0.965 52 N CB 1.611 40.184 38.487 0.144 0.000 1.195 52 N HN 1.518 nan 8.380 nan 0.000 0.506 53 G N 1.004 109.877 108.800 0.122 0.000 2.622 53 G HA2 -0.354 3.606 3.960 0.000 0.000 0.307 53 G HA3 -0.354 3.606 3.960 0.000 0.000 0.307 53 G C 1.043 176.011 174.900 0.114 0.000 1.226 53 G CA 0.618 45.776 45.100 0.096 0.000 0.997 53 G HN 0.722 nan 8.290 nan 0.000 0.551 54 G N -0.698 108.150 108.800 0.079 0.000 2.470 54 G HA2 0.105 4.065 3.960 0.000 0.000 0.220 54 G HA3 0.105 4.065 3.960 0.000 0.000 0.220 54 G C 2.004 176.943 174.900 0.065 0.000 1.121 54 G CA 1.964 47.101 45.100 0.061 0.000 0.766 54 G HN 1.122 nan 8.290 nan 0.000 0.553 55 S N -0.239 115.511 115.700 0.084 0.000 2.481 55 S HA -0.049 4.421 4.470 0.000 0.000 0.231 55 S C 1.905 176.553 174.600 0.080 0.000 0.996 55 S CA 0.794 59.040 58.200 0.076 0.000 0.942 55 S CB -0.270 62.983 63.200 0.089 0.000 0.768 55 S HN 0.652 nan 8.310 nan 0.000 0.520 56 H N 0.751 119.847 119.070 0.042 0.000 2.422 56 H HA -0.062 4.494 4.556 0.000 0.000 0.298 56 H C 1.953 177.303 175.328 0.037 0.000 1.098 56 H CA 1.358 57.431 56.048 0.042 0.000 1.315 56 H CB -0.597 29.206 29.762 0.068 0.000 1.382 56 H HN 0.363 nan 8.280 nan 0.000 0.523 57 C N 0.284 119.552 119.300 -0.052 0.000 2.457 57 C HA -0.068 4.392 4.460 0.000 0.000 0.278 57 C C 2.318 177.283 174.990 -0.042 0.000 1.309 57 C CA 0.826 59.797 59.018 -0.077 0.000 1.735 57 C CB -0.450 27.289 27.740 -0.003 0.000 1.992 57 C HN 0.657 nan 8.230 nan 0.000 0.493 58 D N 1.305 121.687 120.400 -0.029 0.000 2.084 58 D HA -0.095 4.545 4.640 0.000 0.000 0.194 58 D C 2.317 178.630 176.300 0.023 0.000 0.990 58 D CA 1.785 55.780 54.000 -0.008 0.000 0.826 58 D CB -0.648 40.132 40.800 -0.033 0.000 0.971 58 D HN 0.467 nan 8.370 nan 0.000 0.453 59 A N 0.685 123.470 122.820 -0.058 0.000 1.883 59 A HA -0.190 4.130 4.320 0.000 0.000 0.217 59 A C 2.299 179.889 177.584 0.010 0.000 1.186 59 A CA 1.572 53.578 52.037 -0.052 0.000 0.624 59 A CB -0.608 18.318 19.000 -0.123 0.000 0.822 59 A HN 0.157 nan 8.150 nan 0.000 0.444 60 M N -2.170 117.344 119.600 -0.144 0.000 2.132 60 M HA -0.150 4.330 4.480 0.000 0.000 0.263 60 M C 2.236 178.538 176.300 0.004 0.000 1.065 60 M CA 2.037 57.257 55.300 -0.133 0.000 1.122 60 M CB -0.410 32.035 32.600 -0.258 0.000 1.365 60 M HN 0.745 nan 8.290 nan 0.000 0.411 61 H N -0.274 118.789 119.070 -0.012 0.000 2.357 61 H HA -0.185 4.371 4.556 0.000 0.000 0.301 61 H C 1.726 177.116 175.328 0.104 0.000 1.082 61 H CA 1.986 58.061 56.048 0.045 0.000 1.342 61 H CB -0.151 29.654 29.762 0.070 0.000 1.389 61 H HN 0.316 nan 8.280 nan 0.000 0.511 62 F N 0.865 120.843 119.950 0.047 0.000 2.069 62 F HA -0.216 4.312 4.527 0.000 0.000 0.298 62 F C 2.481 178.265 175.800 -0.026 0.000 1.113 62 F CA 1.957 59.972 58.000 0.025 0.000 1.214 62 F CB -0.876 38.145 39.000 0.035 0.000 0.978 62 F HN 0.259 nan 8.300 nan 0.000 0.474 63 A N -0.200 122.631 122.820 0.018 0.000 1.929 63 A HA -0.131 4.189 4.320 0.000 0.000 0.216 63 A C 2.111 179.588 177.584 -0.179 0.000 1.176 63 A CA 1.589 53.560 52.037 -0.110 0.000 0.628 63 A CB -0.805 18.212 19.000 0.029 0.000 0.816 63 A HN 0.573 nan 8.150 nan 0.000 0.444 64 E N -0.501 119.599 120.200 -0.166 0.000 2.150 64 E HA -0.151 4.199 4.350 0.000 0.000 0.193 64 E C 1.875 178.338 176.600 -0.228 0.000 0.985 64 E CA 0.869 57.163 56.400 -0.178 0.000 0.814 64 E CB -0.059 29.549 29.700 -0.152 0.000 0.752 64 E HN 0.482 nan 8.360 nan 0.000 0.466 65 E N 0.733 120.740 120.200 -0.321 0.000 2.072 65 E HA -0.108 4.242 4.350 0.000 0.000 0.191 65 E C 2.221 178.665 176.600 -0.260 0.000 0.985 65 E CA 0.650 56.865 56.400 -0.308 0.000 0.801 65 E CB -0.037 29.445 29.700 -0.362 0.000 0.750 65 E HN 0.285 nan 8.360 nan 0.000 0.452 66 L N 0.062 121.123 121.223 -0.271 0.000 2.072 66 L HA -0.106 4.234 4.340 0.000 0.000 0.205 66 L C 2.441 179.203 176.870 -0.179 0.000 1.079 66 L CA 1.224 55.951 54.840 -0.187 0.000 0.752 66 L CB -0.408 41.498 42.059 -0.255 0.000 0.906 66 L HN 0.050 nan 8.230 nan 0.000 0.436 67 T N -0.531 113.921 114.554 -0.170 0.000 2.985 67 T HA -0.026 4.324 4.350 0.000 0.000 0.266 67 T C 1.779 176.415 174.700 -0.107 0.000 1.076 67 T CA 0.996 63.042 62.100 -0.089 0.000 1.135 67 T CB -0.099 68.755 68.868 -0.024 0.000 0.890 67 T HN 0.529 nan 8.240 nan 0.000 0.480 68 G N 1.634 110.339 108.800 -0.158 0.000 2.402 68 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 68 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 68 G C 1.662 176.417 174.900 -0.242 0.000 1.162 68 G CA 0.148 45.151 45.100 -0.163 0.000 0.777 68 G HN 0.418 nan 8.290 nan 0.000 0.539 69 R N -1.142 119.121 120.500 -0.396 0.000 2.189 69 R HA 0.057 4.397 4.340 0.000 0.000 0.218 69 R C 0.983 176.777 176.300 -0.843 0.000 1.074 69 R CA 0.885 56.561 56.100 -0.706 0.000 0.991 69 R CB -0.116 29.509 30.300 -1.125 0.000 0.883 69 R HN 0.555 nan 8.270 nan 0.000 0.457 70 Y N -1.689 118.520 120.300 -0.151 0.000 2.672 70 Y HA 0.289 4.839 4.550 0.000 0.000 0.252 70 Y C 1.780 177.590 175.900 -0.151 0.000 1.132 70 Y CA -0.653 57.343 58.100 -0.174 0.000 1.228 70 Y CB 0.449 38.732 38.460 -0.295 0.000 1.310 70 Y HN -0.171 nan 8.280 nan 0.000 0.549 71 R N 1.576 122.043 120.500 -0.055 0.000 2.073 71 R HA -0.131 4.209 4.340 0.000 0.000 0.234 71 R C 0.652 176.922 176.300 -0.051 0.000 1.134 71 R CA 1.106 57.175 56.100 -0.050 0.000 0.952 71 R CB 0.006 30.281 30.300 -0.041 0.000 0.850 71 R HN 0.274 nan 8.270 nan 0.000 0.433 72 E N 1.135 121.306 120.200 -0.047 0.000 2.417 72 E HA -0.102 4.248 4.350 0.000 0.000 0.261 72 E C -0.739 175.846 176.600 -0.025 0.000 1.000 72 E CA 0.316 56.693 56.400 -0.039 0.000 0.919 72 E CB 0.077 29.752 29.700 -0.041 0.000 0.955 72 E HN 0.367 nan 8.360 nan 0.000 0.455 73 N N 3.103 121.786 118.700 -0.029 0.000 2.716 73 N HA -0.283 4.458 4.740 0.000 0.000 0.250 73 N C -0.559 174.936 175.510 -0.025 0.000 1.033 73 N CA 0.280 53.315 53.050 -0.025 0.000 0.727 73 N CB -0.692 37.786 38.487 -0.014 0.000 0.950 73 N HN 0.446 nan 8.380 nan 0.000 0.541 74 R N 0.406 120.882 120.500 -0.041 0.000 2.574 74 R HA 0.362 4.702 4.340 0.000 0.000 0.288 74 R C -2.601 173.653 176.300 -0.078 0.000 1.004 74 R CA -1.606 54.466 56.100 -0.047 0.000 0.895 74 R CB 1.649 31.922 30.300 -0.043 0.000 1.191 74 R HN -0.111 nan 8.270 nan 0.000 0.444 75 P HA 0.157 nan 4.420 nan 0.000 0.269 75 P C 0.300 177.517 177.300 -0.139 0.000 1.209 75 P CA 0.434 63.477 63.100 -0.095 0.000 0.776 75 P CB 0.727 32.391 31.700 -0.059 0.000 0.876 76 G N 1.011 109.678 108.800 -0.221 0.000 2.552 76 G HA2 -0.215 3.746 3.960 0.000 0.000 0.265 76 G HA3 -0.215 3.746 3.960 0.000 0.000 0.265 76 G C -1.185 173.435 174.900 -0.467 0.000 1.234 76 G CA -0.390 44.533 45.100 -0.294 0.000 0.944 76 G HN 0.505 nan 8.290 nan 0.000 0.568 77 Y N 0.478 120.774 120.300 -0.007 0.000 2.376 77 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 77 Y C -1.332 174.539 175.900 -0.048 0.000 0.965 77 Y CA -1.492 56.593 58.100 -0.026 0.000 1.078 77 Y CB 2.450 40.914 38.460 0.006 0.000 1.193 77 Y HN 0.273 nan 8.280 nan 0.000 0.452 78 P HA -0.034 nan 4.420 nan 0.000 0.219 78 P C -0.491 176.802 177.300 -0.012 0.000 1.150 78 P CA 1.091 64.079 63.100 -0.187 0.000 0.814 78 P CB 0.531 31.949 31.700 -0.470 0.000 0.787 79 A N -0.925 121.919 122.820 0.040 0.000 2.520 79 A HA 0.699 5.019 4.320 0.000 0.000 0.298 79 A C -1.318 176.303 177.584 0.061 0.000 1.051 79 A CA -0.463 51.630 52.037 0.094 0.000 0.690 79 A CB 1.015 20.013 19.000 -0.004 0.000 1.281 79 A HN -0.092 nan 8.150 nan 0.000 0.402 80 I N 1.390 122.024 120.570 0.106 0.000 2.569 80 I HA 0.552 4.723 4.170 0.000 0.000 0.290 80 I C 0.391 176.548 176.117 0.067 0.000 1.088 80 I CA -0.692 60.634 61.300 0.043 0.000 1.047 80 I CB 2.180 40.251 38.000 0.119 0.000 1.237 80 I HN 0.798 nan 8.210 nan 0.000 0.421 81 A N 7.387 130.209 122.820 0.002 0.000 2.328 81 A HA 0.671 4.991 4.320 0.000 0.000 0.284 81 A C -0.257 177.306 177.584 -0.036 0.000 1.160 81 A CA -0.305 51.728 52.037 -0.006 0.000 0.818 81 A CB 0.162 19.135 19.000 -0.045 0.000 1.087 81 A HN 0.658 nan 8.150 nan 0.000 0.504 82 I N 2.745 123.283 120.570 -0.053 0.000 2.428 82 I HA 0.373 4.543 4.170 0.000 0.000 0.289 82 I C 0.760 176.923 176.117 0.077 0.000 1.019 82 I CA 0.245 61.481 61.300 -0.106 0.000 1.351 82 I CB 1.182 39.184 38.000 0.004 0.000 1.412 82 I HN 0.813 nan 8.210 nan 0.000 0.513 83 S N 2.654 118.317 115.700 -0.063 0.000 2.705 83 S HA 0.350 4.820 4.470 0.000 0.000 0.280 83 S C -1.022 173.525 174.600 -0.088 0.000 1.174 83 S CA -1.124 57.072 58.200 -0.005 0.000 0.823 83 S CB 1.627 64.798 63.200 -0.048 0.000 1.162 83 S HN 0.631 nan 8.310 nan 0.000 0.487 84 D N 0.002 120.350 120.400 -0.088 0.000 2.472 84 D HA 0.143 4.783 4.640 0.000 0.000 0.237 84 D C 1.361 177.612 176.300 -0.081 0.000 1.141 84 D CA 0.218 54.163 54.000 -0.091 0.000 0.875 84 D CB 0.989 41.721 40.800 -0.113 0.000 1.192 84 D HN 0.787 nan 8.370 nan 0.000 0.450 85 V N 1.072 120.960 119.914 -0.042 0.000 3.541 85 V HA 0.092 4.212 4.120 0.000 0.000 0.267 85 V C 0.916 177.015 176.094 0.009 0.000 1.213 85 V CA 0.527 62.825 62.300 -0.004 0.000 1.149 85 V CB -1.241 30.631 31.823 0.082 0.000 0.822 85 V HN 0.529 nan 8.190 nan 0.000 0.462 86 S N 1.214 116.903 115.700 -0.019 0.000 2.608 86 S HA 0.100 4.571 4.470 0.000 0.000 0.261 86 S C 1.519 176.115 174.600 -0.007 0.000 1.314 86 S CA 0.383 58.587 58.200 0.007 0.000 0.992 86 S CB 0.360 63.531 63.200 -0.047 0.000 0.935 86 S HN 0.756 nan 8.310 nan 0.000 0.564 87 H N 1.449 120.513 119.070 -0.011 0.000 2.426 87 H HA -0.102 4.454 4.556 0.000 0.000 0.298 87 H C 1.637 176.959 175.328 -0.010 0.000 1.107 87 H CA 1.640 57.684 56.048 -0.007 0.000 1.298 87 H CB -0.609 29.151 29.762 -0.003 0.000 1.377 87 H HN 0.575 nan 8.280 nan 0.000 0.519 88 I N 1.263 121.419 120.570 -0.689 0.000 2.361 88 I HA -0.168 4.002 4.170 0.000 0.000 0.251 88 I C 0.844 176.847 176.117 -0.189 0.000 1.133 88 I CA 0.905 61.952 61.300 -0.422 0.000 1.413 88 I CB -1.283 36.480 38.000 -0.395 0.000 1.073 88 I HN 0.165 nan 8.210 nan 0.000 0.424 89 S N 0.155 115.766 115.700 -0.148 0.000 3.749 89 S HA -0.158 4.312 4.470 0.000 0.000 0.348 89 S C 0.680 175.217 174.600 -0.105 0.000 1.045 89 S CA 0.140 58.282 58.200 -0.096 0.000 1.051 89 S CB -1.937 61.231 63.200 -0.053 0.000 0.898 89 S HN 0.467 nan 8.310 nan 0.000 0.472 90 C N 1.022 120.254 119.300 -0.114 0.000 2.692 90 C HA 0.318 4.778 4.460 0.000 0.000 0.409 90 C C 1.359 176.266 174.990 -0.138 0.000 1.284 90 C CA -0.409 58.549 59.018 -0.100 0.000 1.909 90 C CB -0.177 27.516 27.740 -0.078 0.000 2.713 90 C HN 0.552 nan 8.230 nan 0.000 0.649 91 V N 2.184 122.011 119.914 -0.146 0.000 2.769 91 V HA 0.640 4.760 4.120 0.000 0.000 0.312 91 V C 0.899 176.920 176.094 -0.122 0.000 1.058 91 V CA -0.229 61.929 62.300 -0.238 0.000 0.952 91 V CB 1.721 33.394 31.823 -0.249 0.000 1.019 91 V HN 1.147 nan 8.190 nan 0.000 0.445 92 G N 2.027 110.796 108.800 -0.051 0.000 2.484 92 G HA2 0.202 4.162 3.960 0.000 0.000 0.235 92 G HA3 0.202 4.162 3.960 0.000 0.000 0.235 92 G C -0.321 174.571 174.900 -0.013 0.000 1.282 92 G CA 0.043 45.093 45.100 -0.084 0.000 0.857 92 G HN 0.629 nan 8.290 nan 0.000 0.571 93 N N 0.527 119.192 118.700 -0.059 0.000 2.242 93 N HA 0.122 4.863 4.740 0.000 0.000 0.292 93 N C -0.222 175.246 175.510 -0.070 0.000 1.125 93 N CA -0.660 52.384 53.050 -0.010 0.000 0.783 93 N CB 2.267 40.764 38.487 0.016 0.000 1.558 93 N HN 0.239 nan 8.380 nan 0.000 0.472 94 D N 1.061 121.402 120.400 -0.098 0.000 2.350 94 D HA 0.032 4.672 4.640 0.000 0.000 0.216 94 D C 0.086 175.942 176.300 -0.741 0.000 0.968 94 D CA 1.122 54.906 54.000 -0.359 0.000 0.894 94 D CB 0.050 40.618 40.800 -0.386 0.000 0.909 94 D HN 0.446 nan 8.370 nan 0.000 0.520 95 F N -0.823 119.099 119.950 -0.047 0.000 2.835 95 F HA 0.373 4.900 4.527 0.000 0.000 0.342 95 F C 1.272 176.997 175.800 -0.125 0.000 1.202 95 F CA -0.655 57.299 58.000 -0.077 0.000 1.240 95 F CB 0.836 39.796 39.000 -0.066 0.000 1.005 95 F HN -0.241 nan 8.300 nan 0.000 0.507 96 G N -0.551 108.215 108.800 -0.056 0.000 2.583 96 G HA2 0.397 4.357 3.960 0.000 0.000 0.280 96 G HA3 0.397 4.357 3.960 0.000 0.000 0.280 96 G C -0.498 174.306 174.900 -0.159 0.000 1.376 96 G CA -0.572 44.467 45.100 -0.102 0.000 1.043 96 G HN -0.020 nan 8.290 nan 0.000 0.538 97 F N -0.288 119.599 119.950 -0.104 0.000 2.589 97 F HA 0.078 4.605 4.527 0.000 0.000 0.352 97 F C 1.731 177.442 175.800 -0.148 0.000 1.168 97 F CA 0.194 58.131 58.000 -0.106 0.000 1.353 97 F CB 0.737 39.673 39.000 -0.105 0.000 1.116 97 F HN 0.210 nan 8.300 nan 0.000 0.608 98 N N 0.883 119.634 118.700 0.085 0.000 2.299 98 N HA -0.057 4.683 4.740 0.000 0.000 0.187 98 N C 0.866 176.371 175.510 -0.008 0.000 1.099 98 N CA 0.477 53.522 53.050 -0.009 0.000 0.867 98 N CB -0.136 38.354 38.487 0.004 0.000 0.974 98 N HN 0.595 nan 8.380 nan 0.000 0.477 99 D N -0.206 120.210 120.400 0.027 0.000 2.349 99 D HA 0.016 4.656 4.640 0.000 0.000 0.214 99 D C 1.577 177.858 176.300 -0.031 0.000 1.063 99 D CA -0.252 53.754 54.000 0.010 0.000 0.847 99 D CB -0.124 40.688 40.800 0.020 0.000 0.933 99 D HN 0.207 nan 8.370 nan 0.000 0.513 100 I N -0.739 119.743 120.570 -0.146 0.000 2.286 100 I HA -0.175 3.995 4.170 0.000 0.000 0.248 100 I C 1.321 177.419 176.117 -0.032 0.000 1.115 100 I CA 1.158 62.340 61.300 -0.197 0.000 1.392 100 I CB 0.022 37.789 38.000 -0.389 0.000 1.065 100 I HN -0.112 nan 8.210 nan 0.000 0.418 101 F N -0.076 119.909 119.950 0.057 0.000 2.383 101 F HA -0.086 4.441 4.527 0.000 0.000 0.287 101 F C 2.873 178.735 175.800 0.105 0.000 1.069 101 F CA 0.494 58.542 58.000 0.080 0.000 1.402 101 F CB -0.543 38.492 39.000 0.057 0.000 1.116 101 F HN 0.089 nan 8.300 nan 0.000 0.549 102 S N 1.129 116.978 115.700 0.248 0.000 2.374 102 S HA -0.237 4.234 4.470 0.000 0.000 0.227 102 S C 1.906 176.585 174.600 0.133 0.000 1.037 102 S CA 1.084 59.378 58.200 0.157 0.000 1.024 102 S CB -0.698 62.564 63.200 0.102 0.000 0.861 102 S HN 0.334 nan 8.310 nan 0.000 0.456 103 R N -0.816 119.759 120.500 0.126 0.000 2.115 103 R HA 0.005 4.345 4.340 0.000 0.000 0.230 103 R C 2.246 178.632 176.300 0.144 0.000 1.111 103 R CA 1.387 57.550 56.100 0.105 0.000 0.976 103 R CB -0.459 29.890 30.300 0.083 0.000 0.870 103 R HN 0.551 nan 8.270 nan 0.000 0.445 104 Y N 0.937 121.283 120.300 0.076 0.000 2.200 104 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 104 Y C 2.135 178.078 175.900 0.072 0.000 1.137 104 Y CA 1.059 59.205 58.100 0.077 0.000 1.163 104 Y CB -0.154 38.371 38.460 0.108 0.000 0.988 104 Y HN -0.241 nan 8.280 nan 0.000 0.518 105 V N 0.394 120.395 119.914 0.145 0.000 2.332 105 V HA -0.345 3.776 4.120 0.000 0.000 0.248 105 V C 2.079 178.164 176.094 -0.014 0.000 1.055 105 V CA 2.387 64.716 62.300 0.048 0.000 1.038 105 V CB -0.643 31.234 31.823 0.091 0.000 0.651 105 V HN 0.422 nan 8.190 nan 0.000 0.450 106 E N 0.236 120.441 120.200 0.009 0.000 2.110 106 E HA -0.175 4.175 4.350 0.000 0.000 0.193 106 E C 2.260 178.833 176.600 -0.045 0.000 0.988 106 E CA 1.299 57.694 56.400 -0.007 0.000 0.804 106 E CB -0.311 29.398 29.700 0.014 0.000 0.745 106 E HN 0.629 nan 8.360 nan 0.000 0.458 107 A N 0.771 123.540 122.820 -0.085 0.000 1.970 107 A HA -0.051 4.269 4.320 0.000 0.000 0.216 107 A C 2.222 179.698 177.584 -0.179 0.000 1.170 107 A CA 1.388 53.352 52.037 -0.122 0.000 0.645 107 A CB 0.080 19.003 19.000 -0.128 0.000 0.816 107 A HN 0.244 nan 8.150 nan 0.000 0.447 108 V N -4.299 115.459 119.914 -0.261 0.000 3.426 108 V HA 0.464 4.585 4.120 0.000 0.000 0.279 108 V C 0.980 177.002 176.094 -0.120 0.000 1.544 108 V CA 0.361 62.521 62.300 -0.234 0.000 1.017 108 V CB -0.627 30.950 31.823 -0.410 0.000 0.821 108 V HN 0.419 nan 8.190 nan 0.000 0.432 109 G N 1.100 109.846 108.800 -0.089 0.000 2.544 109 G HA2 0.568 4.528 3.960 0.000 0.000 0.242 109 G HA3 0.568 4.528 3.960 0.000 0.000 0.242 109 G C -0.358 174.534 174.900 -0.013 0.000 1.247 109 G CA -0.424 44.660 45.100 -0.026 0.000 0.840 109 G HN 0.566 nan 8.290 nan 0.000 0.578 110 R N 0.016 120.519 120.500 0.005 0.000 2.725 110 R HA 0.234 4.574 4.340 0.000 0.000 0.277 110 R C -0.435 175.872 176.300 0.012 0.000 0.987 110 R CA -0.864 55.241 56.100 0.008 0.000 0.901 110 R CB 2.361 32.669 30.300 0.013 0.000 1.207 110 R HN 0.740 nan 8.270 nan 0.000 0.463 111 E N 0.534 120.739 120.200 0.008 0.000 2.502 111 E HA -0.028 4.322 4.350 0.000 0.000 0.261 111 E C 0.613 177.220 176.600 0.011 0.000 0.974 111 E CA 1.665 58.070 56.400 0.008 0.000 0.936 111 E CB 0.316 30.019 29.700 0.005 0.000 0.926 111 E HN 0.784 nan 8.360 nan 0.000 0.459 112 G N 3.862 112.666 108.800 0.008 0.000 2.217 112 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 112 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 112 G C 0.034 174.944 174.900 0.015 0.000 0.990 112 G CA 0.235 45.340 45.100 0.008 0.000 0.627 112 G HN 0.643 nan 8.290 nan 0.000 0.522 113 D N -0.188 120.228 120.400 0.027 0.000 2.398 113 D HA 0.578 5.218 4.640 0.000 0.000 0.247 113 D C 0.563 176.881 176.300 0.030 0.000 1.227 113 D CA 0.106 54.134 54.000 0.047 0.000 0.980 113 D CB 1.589 42.425 40.800 0.059 0.000 1.106 113 D HN 0.239 nan 8.370 nan 0.000 0.493 114 V N 0.849 120.791 119.914 0.046 0.000 2.769 114 V HA 0.383 4.504 4.120 0.000 0.000 0.312 114 V C -0.542 175.577 176.094 0.041 0.000 1.061 114 V CA -0.911 61.401 62.300 0.021 0.000 0.931 114 V CB 2.111 33.928 31.823 -0.011 0.000 1.010 114 V HN 0.284 nan 8.190 nan 0.000 0.433 115 L N 4.366 125.594 121.223 0.008 0.000 2.313 115 L HA 0.682 5.022 4.340 0.000 0.000 0.283 115 L C -0.906 175.930 176.870 -0.056 0.000 1.013 115 L CA -0.350 54.488 54.840 -0.004 0.000 0.816 115 L CB 1.475 43.530 42.059 -0.008 0.000 1.236 115 L HN 0.651 nan 8.230 nan 0.000 0.419 116 L N 5.446 126.610 121.223 -0.099 0.000 2.264 116 L HA 0.766 5.106 4.340 0.000 0.000 0.287 116 L C 0.082 176.819 176.870 -0.222 0.000 1.039 116 L CA 0.125 54.839 54.840 -0.211 0.000 0.829 116 L CB 0.844 42.657 42.059 -0.410 0.000 1.211 116 L HN 0.689 nan 8.230 nan 0.000 0.427 117 G N 6.372 115.061 108.800 -0.184 0.000 2.335 117 G HA2 0.589 4.549 3.960 0.000 0.000 0.316 117 G HA3 0.589 4.549 3.960 0.000 0.000 0.316 117 G C -0.745 174.048 174.900 -0.180 0.000 1.129 117 G CA -0.494 44.504 45.100 -0.170 0.000 0.899 117 G HN 0.605 nan 8.290 nan 0.000 0.448 118 I N 1.660 122.125 120.570 -0.175 0.000 2.362 118 I HA 0.497 4.667 4.170 0.000 0.000 0.289 118 I C 0.010 176.112 176.117 -0.025 0.000 0.994 118 I CA -0.562 60.648 61.300 -0.149 0.000 1.158 118 I CB 2.103 40.005 38.000 -0.164 0.000 1.315 118 I HN 0.437 nan 8.210 nan 0.000 0.451 119 S N 2.962 118.679 115.700 0.029 0.000 2.689 119 S HA 0.196 4.666 4.470 0.000 0.000 0.274 119 S C 0.739 175.409 174.600 0.116 0.000 1.176 119 S CA -0.350 57.891 58.200 0.068 0.000 1.014 119 S CB 1.186 64.404 63.200 0.031 0.000 1.071 119 S HN 0.820 nan 8.310 nan 0.000 0.478 120 T N 1.514 116.126 114.554 0.098 0.000 2.881 120 T HA -0.091 4.259 4.350 0.000 0.000 0.270 120 T C 1.688 176.384 174.700 -0.005 0.000 1.068 120 T CA 1.734 63.851 62.100 0.028 0.000 1.131 120 T CB -0.436 68.403 68.868 -0.048 0.000 0.871 120 T HN 0.768 nan 8.240 nan 0.000 0.479 121 S N -0.085 115.617 115.700 0.003 0.000 2.497 121 S HA 0.502 4.972 4.470 0.000 0.000 0.218 121 S C 2.005 176.599 174.600 -0.009 0.000 1.023 121 S CA 0.491 58.684 58.200 -0.012 0.000 0.913 121 S CB -0.183 63.017 63.200 0.000 0.000 0.800 121 S HN 1.182 nan 8.310 nan 0.000 0.505 122 G N 1.957 110.758 108.800 0.002 0.000 2.175 122 G HA2 -0.235 3.726 3.960 0.000 0.000 0.244 122 G HA3 -0.235 3.726 3.960 0.000 0.000 0.244 122 G C 0.549 175.447 174.900 -0.003 0.000 0.982 122 G CA 0.279 45.380 45.100 0.001 0.000 0.641 122 G HN 0.505 nan 8.290 nan 0.000 0.527 123 N N 0.597 119.289 118.700 -0.012 0.000 2.203 123 N HA 0.181 4.921 4.740 0.000 0.000 0.207 123 N C 0.431 175.907 175.510 -0.057 0.000 1.130 123 N CA 0.400 53.433 53.050 -0.028 0.000 0.861 123 N CB 0.589 39.059 38.487 -0.030 0.000 1.005 123 N HN 0.316 nan 8.380 nan 0.000 0.507 124 S N 1.066 116.741 115.700 -0.042 0.000 2.509 124 S HA 0.172 4.642 4.470 0.000 0.000 0.287 124 S C 1.481 176.054 174.600 -0.045 0.000 1.248 124 S CA -0.288 57.876 58.200 -0.061 0.000 1.089 124 S CB 1.165 64.374 63.200 0.016 0.000 0.900 124 S HN 0.362 nan 8.310 nan 0.000 0.496 125 A N 4.498 127.259 122.820 -0.098 0.000 1.908 125 A HA -0.209 4.111 4.320 0.000 0.000 0.218 125 A C 2.035 179.606 177.584 -0.021 0.000 1.181 125 A CA 1.869 53.868 52.037 -0.064 0.000 0.627 125 A CB -0.605 18.334 19.000 -0.102 0.000 0.818 125 A HN 0.853 nan 8.150 nan 0.000 0.445 126 N N 0.211 118.890 118.700 -0.035 0.000 2.331 126 N HA -0.071 4.669 4.740 0.000 0.000 0.180 126 N C 1.210 176.832 175.510 0.187 0.000 1.019 126 N CA 1.652 54.691 53.050 -0.018 0.000 0.881 126 N CB -0.947 37.381 38.487 -0.265 0.000 0.972 126 N HN 0.248 nan 8.380 nan 0.000 0.435 127 V N 1.092 121.149 119.914 0.238 0.000 2.453 127 V HA -0.032 4.088 4.120 0.000 0.000 0.247 127 V C 2.333 178.498 176.094 0.118 0.000 1.048 127 V CA 0.874 63.320 62.300 0.244 0.000 1.049 127 V CB -0.473 31.439 31.823 0.148 0.000 0.672 127 V HN 0.209 nan 8.190 nan 0.000 0.457 128 I N -0.224 120.389 120.570 0.071 0.000 2.226 128 I HA -0.222 3.949 4.170 0.000 0.000 0.245 128 I C 2.506 178.653 176.117 0.050 0.000 1.100 128 I CA 1.435 62.761 61.300 0.043 0.000 1.374 128 I CB -0.348 37.665 38.000 0.021 0.000 1.057 128 I HN 0.248 nan 8.210 nan 0.000 0.413 129 K N 0.794 121.230 120.400 0.060 0.000 2.211 129 K HA -0.071 4.249 4.320 0.000 0.000 0.203 129 K C 2.151 178.802 176.600 0.085 0.000 1.050 129 K CA 1.313 57.637 56.287 0.062 0.000 0.945 129 K CB -0.201 32.332 32.500 0.056 0.000 0.732 129 K HN 0.323 nan 8.250 nan 0.000 0.451 130 A N 1.667 124.563 122.820 0.126 0.000 1.897 130 A HA -0.081 4.239 4.320 0.000 0.000 0.215 130 A C 2.175 179.804 177.584 0.076 0.000 1.181 130 A CA 0.919 53.036 52.037 0.135 0.000 0.620 130 A CB -0.435 18.680 19.000 0.192 0.000 0.821 130 A HN 0.134 nan 8.150 nan 0.000 0.443 131 I N -0.125 120.479 120.570 0.056 0.000 2.179 131 I HA -0.274 3.896 4.170 0.000 0.000 0.242 131 I C 2.965 179.099 176.117 0.029 0.000 1.088 131 I CA 1.076 62.395 61.300 0.031 0.000 1.357 131 I CB -0.340 37.671 38.000 0.018 0.000 1.051 131 I HN 0.346 nan 8.210 nan 0.000 0.409 132 A N 0.751 123.590 122.820 0.033 0.000 1.933 132 A HA -0.169 4.151 4.320 0.000 0.000 0.218 132 A C 2.534 180.136 177.584 0.029 0.000 1.175 132 A CA 1.885 53.938 52.037 0.027 0.000 0.628 132 A CB -0.811 18.205 19.000 0.027 0.000 0.814 132 A HN 0.440 nan 8.150 nan 0.000 0.444 133 A N -0.276 122.569 122.820 0.041 0.000 1.930 133 A HA 0.196 4.516 4.320 0.000 0.000 0.217 133 A C 2.465 180.069 177.584 0.033 0.000 1.175 133 A CA 1.961 54.022 52.037 0.040 0.000 0.627 133 A CB -0.874 18.162 19.000 0.060 0.000 0.815 133 A HN 1.014 nan 8.150 nan 0.000 0.443 134 A N -0.489 122.352 122.820 0.034 0.000 1.929 134 A HA -0.086 4.234 4.320 0.000 0.000 0.216 134 A C 2.147 179.740 177.584 0.016 0.000 1.176 134 A CA 1.240 53.292 52.037 0.025 0.000 0.628 134 A CB -0.387 18.626 19.000 0.022 0.000 0.816 134 A HN 0.357 nan 8.150 nan 0.000 0.444 135 R N 0.140 120.649 120.500 0.014 0.000 2.103 135 R HA -0.179 4.161 4.340 0.000 0.000 0.242 135 R C 1.963 178.269 176.300 0.010 0.000 1.142 135 R CA 1.663 57.769 56.100 0.010 0.000 0.960 135 R CB -1.019 29.287 30.300 0.009 0.000 0.858 135 R HN 0.854 nan 8.270 nan 0.000 0.439 136 E N 0.715 120.923 120.200 0.013 0.000 2.265 136 E HA -0.144 4.206 4.350 0.000 0.000 0.196 136 E C 0.833 177.437 176.600 0.008 0.000 0.996 136 E CA 0.905 57.311 56.400 0.010 0.000 0.832 136 E CB 0.238 29.946 29.700 0.013 0.000 0.756 136 E HN 0.020 nan 8.360 nan 0.000 0.491 137 K N -0.357 120.049 120.400 0.009 0.000 2.404 137 K HA 0.076 4.397 4.320 0.000 0.000 0.194 137 K C 0.758 177.362 176.600 0.006 0.000 1.023 137 K CA 0.694 56.985 56.287 0.007 0.000 1.094 137 K CB 0.645 33.149 32.500 0.007 0.000 0.841 137 K HN 0.265 nan 8.250 nan 0.000 0.523 138 G N 2.376 111.179 108.800 0.006 0.000 2.295 138 G HA2 -0.287 3.673 3.960 0.000 0.000 0.287 138 G HA3 -0.287 3.673 3.960 0.000 0.000 0.287 138 G C -0.028 174.874 174.900 0.004 0.000 1.055 138 G CA 0.354 45.456 45.100 0.003 0.000 0.922 138 G HN 0.217 nan 8.290 nan 0.000 0.503 139 M N -0.330 119.273 119.600 0.005 0.000 2.478 139 M HA 0.436 4.916 4.480 0.000 0.000 0.327 139 M C 0.802 177.100 176.300 -0.002 0.000 1.187 139 M CA -0.675 54.628 55.300 0.005 0.000 1.022 139 M CB 1.369 33.977 32.600 0.014 0.000 1.629 139 M HN -0.024 nan 8.290 nan 0.000 0.461 140 K N 1.187 121.581 120.400 -0.009 0.000 2.126 140 K HA 0.578 4.898 4.320 0.000 0.000 0.257 140 K C -1.113 175.475 176.600 -0.020 0.000 1.007 140 K CA -0.418 55.858 56.287 -0.018 0.000 0.928 140 K CB 1.434 33.917 32.500 -0.029 0.000 1.013 140 K HN 0.404 nan 8.250 nan 0.000 0.473 141 V N 3.399 123.298 119.914 -0.025 0.000 2.588 141 V HA 0.460 4.580 4.120 0.000 0.000 0.304 141 V C -0.329 175.737 176.094 -0.046 0.000 1.042 141 V CA -0.788 61.492 62.300 -0.032 0.000 0.877 141 V CB 1.655 33.464 31.823 -0.023 0.000 0.996 141 V HN 0.592 nan 8.190 nan 0.000 0.425 142 I N 3.948 124.477 120.570 -0.068 0.000 2.466 142 I HA 0.542 4.712 4.170 0.000 0.000 0.289 142 I C 0.000 176.047 176.117 -0.117 0.000 1.026 142 I CA -0.321 60.928 61.300 -0.084 0.000 1.078 142 I CB 2.609 40.548 38.000 -0.101 0.000 1.249 142 I HN 0.743 nan 8.210 nan 0.000 0.429 143 T N 4.685 119.176 114.554 -0.105 0.000 2.888 143 T HA 0.694 5.044 4.350 0.000 0.000 0.284 143 T C -0.576 174.024 174.700 -0.168 0.000 1.017 143 T CA -0.840 61.183 62.100 -0.130 0.000 1.022 143 T CB 1.681 70.501 68.868 -0.080 0.000 1.013 143 T HN 0.308 nan 8.240 nan 0.000 0.465 144 L N 3.511 124.574 121.223 -0.267 0.000 2.298 144 L HA 0.626 4.966 4.340 0.000 0.000 0.284 144 L C 0.609 177.289 176.870 -0.318 0.000 1.013 144 L CA -0.699 53.865 54.840 -0.460 0.000 0.824 144 L CB 1.360 42.868 42.059 -0.918 0.000 1.221 144 L HN 1.106 nan 8.230 nan 0.000 0.418 145 T N -0.303 114.245 114.554 -0.011 0.000 2.716 145 T HA 0.905 5.255 4.350 0.000 0.000 0.286 145 T C -0.179 174.637 174.700 0.194 0.000 1.052 145 T CA -0.398 61.784 62.100 0.137 0.000 1.024 145 T CB 2.452 71.339 68.868 0.031 0.000 1.349 145 T HN 0.618 nan 8.240 nan 0.000 0.525 146 G N -1.177 107.640 108.800 0.029 0.000 2.827 146 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 146 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 146 G C -0.836 173.925 174.900 -0.233 0.000 1.362 146 G CA -0.575 44.465 45.100 -0.100 0.000 0.809 146 G HN 0.968 nan 8.290 nan 0.000 0.522 147 K N -1.327 118.769 120.400 -0.507 0.000 1.931 147 K HA -0.268 4.052 4.320 0.000 0.000 0.126 147 K C 0.899 177.131 176.600 -0.614 0.000 1.372 147 K CA 2.006 57.740 56.287 -0.922 0.000 0.483 147 K CB -0.861 31.423 32.500 -0.359 0.000 0.562 147 K HN 0.726 nan 8.250 nan 0.000 0.923 148 D N 0.746 121.077 120.400 -0.115 0.000 2.319 148 D HA 0.156 4.796 4.640 0.000 0.000 0.230 148 D C 1.098 177.418 176.300 0.033 0.000 1.094 148 D CA 0.899 54.958 54.000 0.098 0.000 0.856 148 D CB 0.250 41.190 40.800 0.234 0.000 0.915 148 D HN 0.857 nan 8.370 nan 0.000 0.517 149 G N -0.506 108.282 108.800 -0.021 0.000 2.267 149 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 149 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 149 G C 1.071 175.974 174.900 0.005 0.000 0.998 149 G CA 0.538 45.637 45.100 -0.003 0.000 0.620 149 G HN 1.272 nan 8.290 nan 0.000 0.529 150 G N -0.000 108.808 108.800 0.015 0.000 2.578 150 G HA2 -0.326 3.634 3.960 0.000 0.000 0.284 150 G HA3 -0.326 3.634 3.960 0.000 0.000 0.284 150 G C 0.749 175.658 174.900 0.016 0.000 1.283 150 G CA 1.152 46.262 45.100 0.017 0.000 0.944 150 G HN 1.172 nan 8.290 nan 0.000 0.558 151 K N -0.431 119.975 120.400 0.010 0.000 2.442 151 K HA 0.172 4.492 4.320 0.000 0.000 0.198 151 K C 2.672 179.276 176.600 0.007 0.000 1.042 151 K CA 1.439 57.731 56.287 0.009 0.000 0.958 151 K CB -0.204 32.299 32.500 0.005 0.000 0.766 151 K HN 0.494 nan 8.250 nan 0.000 0.474 152 M N 0.328 119.932 119.600 0.005 0.000 2.492 152 M HA 0.036 4.516 4.480 0.000 0.000 0.262 152 M C 0.448 176.750 176.300 0.004 0.000 1.090 152 M CA 0.068 55.370 55.300 0.003 0.000 1.110 152 M CB 0.246 32.846 32.600 -0.001 0.000 1.407 152 M HN 0.017 nan 8.290 nan 0.000 0.470 153 A N 0.594 123.418 122.820 0.008 0.000 2.548 153 A HA 0.367 4.688 4.320 0.000 0.000 0.247 153 A C 1.410 178.999 177.584 0.009 0.000 1.067 153 A CA 0.790 52.833 52.037 0.010 0.000 0.757 153 A CB -0.694 18.316 19.000 0.017 0.000 0.996 153 A HN 0.789 nan 8.150 nan 0.000 0.504 154 G N 1.639 110.443 108.800 0.006 0.000 2.253 154 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 154 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 154 G C 1.104 176.005 174.900 0.002 0.000 0.998 154 G CA 1.256 46.359 45.100 0.005 0.000 0.621 154 G HN 2.054 nan 8.290 nan 0.000 0.524 155 T N -1.469 113.086 114.554 0.001 0.000 3.129 155 T HA 0.669 5.019 4.350 0.000 0.000 0.251 155 T C 1.013 175.710 174.700 -0.005 0.000 1.117 155 T CA 1.457 63.557 62.100 0.000 0.000 1.034 155 T CB 0.405 69.274 68.868 0.003 0.000 0.968 155 T HN 1.679 nan 8.240 nan 0.000 0.526 156 A N 0.758 123.573 122.820 -0.009 0.000 2.306 156 A HA 0.536 4.856 4.320 0.000 0.000 0.330 156 A C 0.841 178.416 177.584 -0.015 0.000 1.146 156 A CA -0.686 51.341 52.037 -0.017 0.000 0.827 156 A CB 0.820 19.803 19.000 -0.027 0.000 1.178 156 A HN 0.179 nan 8.150 nan 0.000 0.490 157 D N 0.280 120.668 120.400 -0.019 0.000 2.183 157 D HA 0.020 4.660 4.640 0.000 0.000 0.203 157 D C 0.040 176.329 176.300 -0.017 0.000 0.969 157 D CA 1.715 55.705 54.000 -0.017 0.000 0.842 157 D CB 0.187 40.974 40.800 -0.022 0.000 0.957 157 D HN 0.493 nan 8.370 nan 0.000 0.484 158 I N 0.734 121.290 120.570 -0.023 0.000 2.548 158 I HA 0.162 4.332 4.170 0.000 0.000 0.287 158 I C -0.518 175.583 176.117 -0.026 0.000 1.103 158 I CA -0.534 60.754 61.300 -0.020 0.000 1.049 158 I CB 2.845 40.831 38.000 -0.024 0.000 1.232 158 I HN -0.251 nan 8.210 nan 0.000 0.429 159 E N 7.330 127.521 120.200 -0.014 0.000 2.199 159 E HA 0.621 4.971 4.350 0.000 0.000 0.269 159 E C -1.448 175.155 176.600 0.004 0.000 0.899 159 E CA -0.666 55.724 56.400 -0.016 0.000 0.772 159 E CB 2.112 31.809 29.700 -0.004 0.000 1.155 159 E HN 0.525 nan 8.360 nan 0.000 0.408 160 I N 4.645 125.219 120.570 0.006 0.000 2.420 160 I HA 0.341 4.511 4.170 0.000 0.000 0.282 160 I C -0.138 176.047 176.117 0.113 0.000 1.019 160 I CA -0.586 60.759 61.300 0.074 0.000 1.130 160 I CB 1.360 39.403 38.000 0.072 0.000 1.262 160 I HN 0.355 nan 8.210 nan 0.000 0.454 161 R N 5.701 126.289 120.500 0.147 0.000 2.346 161 R HA 0.612 4.952 4.340 0.000 0.000 0.311 161 R C -1.242 175.204 176.300 0.243 0.000 0.983 161 R CA -0.528 55.657 56.100 0.142 0.000 0.880 161 R CB 1.746 32.085 30.300 0.065 0.000 1.100 161 R HN 0.362 nan 8.270 nan 0.000 0.453 162 V N 7.578 127.584 119.914 0.154 0.000 2.406 162 V HA 0.212 4.332 4.120 0.000 0.000 0.272 162 V C -1.522 174.586 176.094 0.023 0.000 1.043 162 V CA -1.615 60.746 62.300 0.103 0.000 0.915 162 V CB 1.519 33.255 31.823 -0.146 0.000 0.988 162 V HN 0.818 nan 8.190 nan 0.000 0.466 163 P HA -0.093 nan 4.420 nan 0.000 0.231 163 P C 0.399 177.672 177.300 -0.044 0.000 1.158 163 P CA 0.661 63.795 63.100 0.056 0.000 0.763 163 P CB -0.132 31.673 31.700 0.175 0.000 0.805 164 H N -0.892 118.073 119.070 -0.176 0.000 2.848 164 H HA 0.124 4.680 4.556 0.000 0.000 0.341 164 H C 0.423 175.506 175.328 -0.409 0.000 1.060 164 H CA 0.538 56.487 56.048 -0.166 0.000 1.444 164 H CB 0.031 29.711 29.762 -0.137 0.000 1.446 164 H HN -0.074 nan 8.280 nan 0.000 0.583 165 F N 2.313 121.923 119.950 -0.566 0.000 2.688 165 F HA 0.293 4.820 4.527 0.000 0.000 0.310 165 F C 1.495 177.022 175.800 -0.455 0.000 1.098 165 F CA 0.294 58.069 58.000 -0.375 0.000 1.228 165 F CB 0.618 39.470 39.000 -0.247 0.000 1.042 165 F HN 0.602 nan 8.300 nan 0.000 0.557 166 G N -0.715 107.688 108.800 -0.663 0.000 2.882 166 G HA2 0.184 4.144 3.960 0.000 0.000 0.164 166 G HA3 0.184 4.144 3.960 0.000 0.000 0.164 166 G C -0.661 174.102 174.900 -0.229 0.000 1.429 166 G CA -0.544 44.230 45.100 -0.544 0.000 1.059 166 G HN 0.112 nan 8.290 nan 0.000 0.581 167 Y N 0.436 120.825 120.300 0.149 0.000 2.702 167 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 167 Y C 1.864 177.812 175.900 0.081 0.000 1.235 167 Y CA -0.152 58.006 58.100 0.097 0.000 1.492 167 Y CB 0.647 39.152 38.460 0.075 0.000 1.308 167 Y HN 0.402 nan 8.280 nan 0.000 0.589 168 A N 1.739 124.671 122.820 0.188 0.000 2.024 168 A HA -0.217 4.103 4.320 0.000 0.000 0.220 168 A C 1.768 179.356 177.584 0.006 0.000 1.164 168 A CA 1.827 53.901 52.037 0.061 0.000 0.643 168 A CB -0.433 18.599 19.000 0.054 0.000 0.806 168 A HN 0.881 nan 8.150 nan 0.000 0.451 169 D N -0.292 120.136 120.400 0.047 0.000 2.097 169 D HA -0.130 4.510 4.640 0.000 0.000 0.195 169 D C 2.078 178.323 176.300 -0.092 0.000 0.989 169 D CA 0.933 54.919 54.000 -0.023 0.000 0.827 169 D CB -0.264 40.531 40.800 -0.008 0.000 0.966 169 D HN 0.195 nan 8.370 nan 0.000 0.456 170 R N 0.336 120.773 120.500 -0.104 0.000 2.152 170 R HA -0.028 4.312 4.340 0.000 0.000 0.232 170 R C 2.430 178.529 176.300 -0.336 0.000 1.117 170 R CA 0.347 56.275 56.100 -0.286 0.000 0.981 170 R CB -0.627 29.271 30.300 -0.670 0.000 0.870 170 R HN 0.374 nan 8.270 nan 0.000 0.451 171 I N 0.483 120.876 120.570 -0.294 0.000 2.333 171 I HA -0.186 3.984 4.170 0.000 0.000 0.246 171 I C 2.743 178.495 176.117 -0.609 0.000 1.106 171 I CA 0.797 61.831 61.300 -0.442 0.000 1.411 171 I CB -0.322 37.451 38.000 -0.379 0.000 1.082 171 I HN 0.076 nan 8.210 nan 0.000 0.420 172 Q N 1.601 121.164 119.800 -0.395 0.000 2.119 172 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 172 Q C 1.847 177.719 176.000 -0.213 0.000 0.972 172 Q CA 1.684 57.317 55.803 -0.283 0.000 0.847 172 Q CB -0.005 28.660 28.738 -0.122 0.000 0.903 172 Q HN 0.543 nan 8.270 nan 0.000 0.433 173 E N -0.056 120.019 120.200 -0.209 0.000 2.118 173 E HA -0.168 4.183 4.350 0.000 0.000 0.195 173 E C 1.948 178.432 176.600 -0.192 0.000 0.992 173 E CA 1.108 57.407 56.400 -0.169 0.000 0.804 173 E CB 0.064 29.674 29.700 -0.150 0.000 0.741 173 E HN 0.336 nan 8.360 nan 0.000 0.458 174 I N 0.105 120.513 120.570 -0.270 0.000 2.480 174 I HA -0.137 4.033 4.170 0.000 0.000 0.251 174 I C 1.976 177.959 176.117 -0.224 0.000 1.124 174 I CA 1.328 62.432 61.300 -0.327 0.000 1.444 174 I CB -1.163 36.508 38.000 -0.549 0.000 1.098 174 I HN 0.227 nan 8.210 nan 0.000 0.428 175 H N 0.024 118.930 119.070 -0.273 0.000 2.353 175 H HA -0.172 4.384 4.556 0.000 0.000 0.300 175 H C 2.208 177.411 175.328 -0.209 0.000 1.090 175 H CA 1.109 57.024 56.048 -0.222 0.000 1.327 175 H CB 0.266 29.924 29.762 -0.174 0.000 1.383 175 H HN 0.129 nan 8.280 nan 0.000 0.508 176 I N 1.681 122.196 120.570 -0.092 0.000 2.361 176 I HA -0.232 3.938 4.170 0.000 0.000 0.251 176 I C 1.839 177.712 176.117 -0.407 0.000 1.133 176 I CA 1.480 62.614 61.300 -0.278 0.000 1.413 176 I CB -0.179 37.634 38.000 -0.312 0.000 1.073 176 I HN 0.057 nan 8.210 nan 0.000 0.424 177 K N -0.453 119.823 120.400 -0.207 0.000 2.026 177 K HA -0.119 4.201 4.320 0.000 0.000 0.208 177 K C 2.048 178.650 176.600 0.003 0.000 1.048 177 K CA 1.764 58.012 56.287 -0.066 0.000 0.929 177 K CB -0.404 32.081 32.500 -0.025 0.000 0.713 177 K HN 0.227 nan 8.250 nan 0.000 0.439 178 V N 1.821 121.725 119.914 -0.017 0.000 2.392 178 V HA -0.252 3.868 4.120 0.000 0.000 0.249 178 V C 2.160 178.297 176.094 0.072 0.000 1.059 178 V CA 1.639 63.971 62.300 0.055 0.000 1.051 178 V CB -0.394 31.446 31.823 0.029 0.000 0.658 178 V HN 0.288 nan 8.190 nan 0.000 0.455 179 I N -0.810 119.772 120.570 0.020 0.000 2.286 179 I HA -0.272 3.898 4.170 0.000 0.000 0.248 179 I C 2.379 178.660 176.117 0.272 0.000 1.115 179 I CA 1.675 63.059 61.300 0.139 0.000 1.392 179 I CB -0.466 37.592 38.000 0.097 0.000 1.065 179 I HN 0.423 nan 8.210 nan 0.000 0.418 180 H N 0.233 119.393 119.070 0.149 0.000 2.353 180 H HA -0.136 4.420 4.556 0.000 0.000 0.300 180 H C 2.398 177.810 175.328 0.139 0.000 1.090 180 H CA 1.306 57.443 56.048 0.149 0.000 1.327 180 H CB 0.114 29.925 29.762 0.082 0.000 1.383 180 H HN 0.276 nan 8.280 nan 0.000 0.508 181 I N 0.640 121.362 120.570 0.253 0.000 2.252 181 I HA -0.272 3.899 4.170 0.000 0.000 0.245 181 I C 2.121 178.342 176.117 0.174 0.000 1.102 181 I CA 0.847 62.256 61.300 0.182 0.000 1.385 181 I CB -0.208 37.886 38.000 0.157 0.000 1.064 181 I HN 0.220 nan 8.210 nan 0.000 0.414 182 L N 0.538 121.877 121.223 0.193 0.000 1.997 182 L HA -0.287 4.054 4.340 0.000 0.000 0.216 182 L C 2.571 179.574 176.870 0.221 0.000 1.074 182 L CA 1.770 56.736 54.840 0.209 0.000 0.763 182 L CB -0.605 41.616 42.059 0.270 0.000 0.890 182 L HN 0.212 nan 8.230 nan 0.000 0.434 183 I N -0.794 119.923 120.570 0.246 0.000 2.208 183 I HA -0.357 3.813 4.170 0.000 0.000 0.245 183 I C 2.738 178.954 176.117 0.165 0.000 1.097 183 I CA 1.418 62.837 61.300 0.199 0.000 1.363 183 I CB -0.314 37.799 38.000 0.188 0.000 1.051 183 I HN 0.372 nan 8.210 nan 0.000 0.413 184 Q N 0.372 120.259 119.800 0.146 0.000 2.030 184 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 184 Q C 2.421 178.487 176.000 0.110 0.000 0.986 184 Q CA 1.520 57.391 55.803 0.114 0.000 0.843 184 Q CB -0.233 28.564 28.738 0.099 0.000 0.904 184 Q HN 0.522 nan 8.270 nan 0.000 0.420 185 L N 0.276 121.566 121.223 0.110 0.000 2.079 185 L HA -0.225 4.115 4.340 0.000 0.000 0.210 185 L C 2.319 179.245 176.870 0.092 0.000 1.081 185 L CA 0.940 55.836 54.840 0.092 0.000 0.752 185 L CB -0.434 41.677 42.059 0.087 0.000 0.896 185 L HN 0.280 nan 8.230 nan 0.000 0.433 186 I N -0.381 120.262 120.570 0.122 0.000 2.226 186 I HA -0.264 3.906 4.170 0.000 0.000 0.245 186 I C 2.657 178.856 176.117 0.137 0.000 1.100 186 I CA 0.994 62.369 61.300 0.125 0.000 1.374 186 I CB -0.189 37.928 38.000 0.195 0.000 1.057 186 I HN 0.245 nan 8.210 nan 0.000 0.413 187 E N 1.716 122.028 120.200 0.186 0.000 2.058 187 E HA -0.228 4.122 4.350 0.000 0.000 0.194 187 E C 2.042 178.714 176.600 0.119 0.000 0.997 187 E CA 1.680 58.200 56.400 0.201 0.000 0.801 187 E CB -0.116 29.682 29.700 0.164 0.000 0.746 187 E HN 0.272 nan 8.360 nan 0.000 0.450 188 K N 0.144 120.596 120.400 0.088 0.000 2.097 188 K HA -0.128 4.192 4.320 0.000 0.000 0.206 188 K C 2.012 178.641 176.600 0.048 0.000 1.049 188 K CA 1.301 57.624 56.287 0.060 0.000 0.933 188 K CB -0.056 32.474 32.500 0.052 0.000 0.717 188 K HN 0.191 nan 8.250 nan 0.000 0.442 189 E N 0.050 120.276 120.200 0.043 0.000 2.216 189 E HA -0.057 4.293 4.350 0.000 0.000 0.192 189 E C 1.857 178.464 176.600 0.012 0.000 0.988 189 E CA 0.704 57.115 56.400 0.020 0.000 0.834 189 E CB 0.104 29.806 29.700 0.004 0.000 0.772 189 E HN 0.243 nan 8.360 nan 0.000 0.479 190 M N 0.442 120.054 119.600 0.019 0.000 2.447 190 M HA -0.065 4.415 4.480 0.000 0.000 0.264 190 M C 2.442 178.764 176.300 0.038 0.000 1.095 190 M CA 0.548 55.845 55.300 -0.004 0.000 1.125 190 M CB -1.000 31.553 32.600 -0.079 0.000 1.389 190 M HN 0.019 nan 8.290 nan 0.000 0.459 191 V N -0.285 119.664 119.914 0.058 0.000 2.392 191 V HA -0.150 3.970 4.120 0.000 0.000 0.249 191 V C 1.339 177.454 176.094 0.035 0.000 1.059 191 V CA 1.255 63.588 62.300 0.054 0.000 1.051 191 V CB -1.220 30.633 31.823 0.051 0.000 0.658 191 V HN 0.401 nan 8.190 nan 0.000 0.455 192 K N 0.000 120.415 120.400 0.025 0.000 2.780 192 K HA 0.000 4.320 4.320 0.000 0.000 0.191 192 K CA 0.000 56.297 56.287 0.016 0.000 0.838 192 K CB 0.000 32.507 32.500 0.012 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543