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 3iam_1_2 DATA FIRST_RESID 2 DATA SEQUENCE GFFDDKQDFL EETFAKYPPE GRRAAIMPLL RRVQQEEGWI RPERIEEIAR DATA SEQUENCE LVGTTPTEVM GVASFYSYYQ FVPTGKYHLQ VCATLSCKLA GAEELWDYLT DATA SEQUENCE ETLGIGPGEV TPDGLFSVQK VECLGSCHTA PVIQVNDEPY VEcVTRARLE DATA SEQUENCE ALLAGLRAGK RLEEIELPGK cGHHVHEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.935 174.900 0.058 0.000 0.946 2 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 F N 2.160 122.037 119.950 -0.122 0.000 2.712 3 F HA 0.469 4.996 4.527 -0.001 0.000 0.297 3 F C 0.917 176.486 175.800 -0.385 0.000 1.114 3 F CA -0.088 57.721 58.000 -0.318 0.000 1.305 3 F CB 0.607 39.305 39.000 -0.502 0.000 1.086 3 F HN 0.343 nan 8.300 nan 0.000 0.599 4 F N 0.791 120.768 119.950 0.044 0.000 2.678 4 F HA 0.187 4.713 4.527 -0.002 0.000 0.305 4 F C 1.287 177.077 175.800 -0.016 0.000 1.090 4 F CA -0.071 57.933 58.000 0.006 0.000 1.272 4 F CB -0.336 38.760 39.000 0.159 0.000 1.060 4 F HN -0.057 nan 8.300 nan 0.000 0.576 5 D N -0.271 120.188 120.400 0.099 0.000 2.117 5 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 5 D C 1.958 178.264 176.300 0.010 0.000 0.982 5 D CA 1.184 55.218 54.000 0.058 0.000 0.828 5 D CB -0.246 40.571 40.800 0.028 0.000 0.967 5 D HN 0.073 nan 8.370 nan 0.000 0.464 6 D N 1.091 121.452 120.400 -0.065 0.000 2.170 6 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 6 D C 0.605 176.868 176.300 -0.061 0.000 1.004 6 D CA 1.141 55.075 54.000 -0.111 0.000 0.860 6 D CB 0.167 40.813 40.800 -0.256 0.000 0.931 6 D HN 0.291 nan 8.370 nan 0.000 0.448 7 K N 0.765 121.158 120.400 -0.012 0.000 2.954 7 K HA 0.162 4.481 4.320 -0.001 0.000 0.171 7 K C 0.303 177.022 176.600 0.198 0.000 1.079 7 K CA -0.383 55.950 56.287 0.075 0.000 0.908 7 K CB 0.775 33.297 32.500 0.037 0.000 1.142 7 K HN -0.056 nan 8.250 nan 0.000 0.613 8 Q N 1.153 121.037 119.800 0.141 0.000 2.500 8 Q HA -0.126 4.214 4.340 -0.001 0.000 0.213 8 Q C 0.614 176.693 176.000 0.132 0.000 0.974 8 Q CA 1.345 57.230 55.803 0.138 0.000 0.918 8 Q CB 0.177 28.963 28.738 0.081 0.000 0.980 8 Q HN 0.679 nan 8.270 nan 0.000 0.505 9 D N -0.621 119.863 120.400 0.140 0.000 2.213 9 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 9 D C 1.604 177.994 176.300 0.151 0.000 0.961 9 D CA 0.204 54.274 54.000 0.117 0.000 0.853 9 D CB -0.752 40.105 40.800 0.096 0.000 0.967 9 D HN 0.187 nan 8.370 nan 0.000 0.496 10 F N 1.415 121.415 119.950 0.083 0.000 2.186 10 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 10 F C 2.108 177.961 175.800 0.089 0.000 1.090 10 F CA 0.910 58.967 58.000 0.095 0.000 1.307 10 F CB 0.013 39.103 39.000 0.149 0.000 1.019 10 F HN -0.161 nan 8.300 nan 0.000 0.489 11 L N -0.102 121.254 121.223 0.222 0.000 2.005 11 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 11 L C 2.374 179.357 176.870 0.188 0.000 1.072 11 L CA 1.600 56.562 54.840 0.203 0.000 0.744 11 L CB -1.037 41.167 42.059 0.242 0.000 0.895 11 L HN 0.127 nan 8.230 nan 0.000 0.433 12 E N 0.157 120.420 120.200 0.106 0.000 2.086 12 E HA -0.324 4.025 4.350 -0.001 0.000 0.200 12 E C 2.089 178.708 176.600 0.031 0.000 1.012 12 E CA 2.003 58.441 56.400 0.064 0.000 0.812 12 E CB -0.159 29.559 29.700 0.030 0.000 0.743 12 E HN 0.523 nan 8.360 nan 0.000 0.453 13 E N 0.320 120.488 120.200 -0.052 0.000 2.112 13 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 13 E C 1.911 178.391 176.600 -0.200 0.000 0.979 13 E CA 1.656 57.981 56.400 -0.125 0.000 0.814 13 E CB 0.113 29.721 29.700 -0.152 0.000 0.762 13 E HN 0.268 nan 8.360 nan 0.000 0.460 14 T N -1.103 113.270 114.554 -0.301 0.000 2.937 14 T HA -0.006 4.343 4.350 -0.001 0.000 0.260 14 T C 1.630 176.246 174.700 -0.139 0.000 1.051 14 T CA 0.360 62.273 62.100 -0.311 0.000 1.141 14 T CB -0.552 68.017 68.868 -0.499 0.000 0.879 14 T HN 0.055 nan 8.240 nan 0.000 0.459 15 F N 2.355 122.281 119.950 -0.040 0.000 2.333 15 F HA 0.204 4.730 4.527 -0.001 0.000 0.300 15 F C 2.572 178.388 175.800 0.027 0.000 1.083 15 F CA 0.549 58.579 58.000 0.050 0.000 1.395 15 F CB -0.415 38.585 39.000 -0.000 0.000 1.056 15 F HN 0.248 nan 8.300 nan 0.000 0.529 16 A N -0.704 122.166 122.820 0.084 0.000 2.238 16 A HA -0.001 4.318 4.320 -0.001 0.000 0.208 16 A C 1.807 179.314 177.584 -0.129 0.000 1.177 16 A CA 0.376 52.412 52.037 -0.002 0.000 0.804 16 A CB -0.518 18.467 19.000 -0.024 0.000 0.823 16 A HN 0.327 nan 8.150 nan 0.000 0.482 17 K N -1.133 119.080 120.400 -0.311 0.000 2.374 17 K HA 0.222 4.541 4.320 -0.001 0.000 0.196 17 K C -1.072 175.064 176.600 -0.772 0.000 1.023 17 K CA 0.267 56.179 56.287 -0.624 0.000 1.103 17 K CB 0.298 32.244 32.500 -0.923 0.000 0.848 17 K HN 0.569 nan 8.250 nan 0.000 0.528 18 Y N -0.023 120.270 120.300 -0.012 0.000 2.562 18 Y HA 0.328 4.878 4.550 -0.001 0.000 0.345 18 Y C -2.559 173.357 175.900 0.026 0.000 1.045 18 Y CA -3.401 54.699 58.100 0.000 0.000 1.028 18 Y CB 0.526 38.979 38.460 -0.012 0.000 1.297 18 Y HN -0.173 nan 8.280 nan 0.000 0.463 19 P HA 0.119 nan 4.420 nan 0.000 0.272 19 P C -1.914 175.452 177.300 0.110 0.000 1.230 19 P CA -1.219 61.945 63.100 0.106 0.000 0.788 19 P CB 0.446 32.194 31.700 0.081 0.000 0.949 20 P HA -0.222 nan 4.420 nan 0.000 0.217 20 P C 0.877 178.208 177.300 0.052 0.000 1.151 20 P CA 1.632 64.766 63.100 0.055 0.000 0.849 20 P CB -0.067 31.650 31.700 0.028 0.000 0.787 21 E N 0.116 120.344 120.200 0.046 0.000 2.445 21 E HA 0.086 4.435 4.350 -0.001 0.000 0.189 21 E C 0.826 177.449 176.600 0.038 0.000 1.069 21 E CA 0.383 56.803 56.400 0.035 0.000 0.871 21 E CB -0.532 29.183 29.700 0.025 0.000 0.991 21 E HN 0.192 nan 8.360 nan 0.000 0.481 22 G N 1.554 110.389 108.800 0.058 0.000 4.885 22 G HA2 0.150 4.109 3.960 -0.001 0.000 0.263 22 G HA3 0.150 4.109 3.960 -0.001 0.000 0.263 22 G C 0.696 175.608 174.900 0.019 0.000 1.168 22 G CA -0.623 44.497 45.100 0.032 0.000 0.906 22 G HN 0.018 nan 8.290 nan 0.000 0.575 23 R N -0.129 120.415 120.500 0.075 0.000 2.189 23 R HA 0.066 4.405 4.340 -0.001 0.000 0.218 23 R C 2.156 178.458 176.300 0.004 0.000 1.074 23 R CA 0.189 56.390 56.100 0.169 0.000 0.991 23 R CB 0.160 30.642 30.300 0.304 0.000 0.883 23 R HN 0.200 nan 8.270 nan 0.000 0.457 24 R N 0.797 121.268 120.500 -0.048 0.000 2.237 24 R HA -0.010 4.329 4.340 -0.001 0.000 0.219 24 R C 2.124 178.294 176.300 -0.216 0.000 1.080 24 R CA 0.912 56.957 56.100 -0.091 0.000 0.995 24 R CB -0.177 30.090 30.300 -0.055 0.000 0.875 24 R HN 0.195 nan 8.270 nan 0.000 0.462 25 A N 1.055 123.659 122.820 -0.360 0.000 2.019 25 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 25 A C 2.273 179.419 177.584 -0.730 0.000 1.164 25 A CA 1.585 53.233 52.037 -0.648 0.000 0.644 25 A CB -0.392 17.929 19.000 -1.131 0.000 0.805 25 A HN 0.379 nan 8.150 nan 0.000 0.449 26 A N -0.016 122.430 122.820 -0.623 0.000 2.067 26 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 26 A C 1.982 179.372 177.584 -0.324 0.000 1.158 26 A CA 1.148 52.861 52.037 -0.541 0.000 0.661 26 A CB -0.576 17.862 19.000 -0.936 0.000 0.801 26 A HN 0.528 nan 8.150 nan 0.000 0.452 27 I N -0.636 119.791 120.570 -0.238 0.000 2.091 27 I HA -0.390 3.779 4.170 -0.001 0.000 0.239 27 I C 2.794 178.843 176.117 -0.114 0.000 1.061 27 I CA 1.968 63.185 61.300 -0.140 0.000 1.317 27 I CB -0.504 37.443 38.000 -0.089 0.000 1.031 27 I HN 0.381 nan 8.210 nan 0.000 0.401 28 M N 0.338 119.873 119.600 -0.108 0.000 2.115 28 M HA -0.165 4.314 4.480 -0.001 0.000 0.258 28 M C -0.262 176.055 176.300 0.028 0.000 1.071 28 M CA 2.267 57.539 55.300 -0.047 0.000 1.100 28 M CB -2.051 30.497 32.600 -0.085 0.000 1.292 28 M HN 0.112 nan 8.290 nan 0.000 0.415 29 P HA -0.168 nan 4.420 nan 0.000 0.217 29 P C 1.597 179.011 177.300 0.189 0.000 1.148 29 P CA 1.568 64.739 63.100 0.118 0.000 0.834 29 P CB -0.308 31.444 31.700 0.087 0.000 0.783 30 L N -1.339 119.940 121.223 0.092 0.000 2.049 30 L HA -0.091 4.248 4.340 -0.001 0.000 0.203 30 L C 2.766 179.702 176.870 0.111 0.000 1.074 30 L CA 0.903 55.835 54.840 0.153 0.000 0.749 30 L CB -1.123 40.921 42.059 -0.025 0.000 0.907 30 L HN -0.113 nan 8.230 nan 0.000 0.439 31 L N 0.175 121.351 121.223 -0.078 0.000 2.021 31 L HA -0.275 4.064 4.340 -0.001 0.000 0.215 31 L C 2.772 179.543 176.870 -0.165 0.000 1.074 31 L CA 1.859 56.508 54.840 -0.320 0.000 0.760 31 L CB -1.184 40.411 42.059 -0.774 0.000 0.889 31 L HN 0.338 nan 8.230 nan 0.000 0.433 32 R N -0.017 120.533 120.500 0.084 0.000 2.112 32 R HA -0.190 4.149 4.340 -0.001 0.000 0.242 32 R C 2.505 178.920 176.300 0.191 0.000 1.137 32 R CA 1.572 57.853 56.100 0.303 0.000 0.944 32 R CB -0.227 30.231 30.300 0.263 0.000 0.857 32 R HN 0.195 nan 8.270 nan 0.000 0.435 33 R N -0.270 120.305 120.500 0.125 0.000 2.070 33 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 33 R C 2.259 178.537 176.300 -0.036 0.000 1.138 33 R CA 1.913 58.035 56.100 0.037 0.000 0.936 33 R CB -0.753 29.514 30.300 -0.055 0.000 0.839 33 R HN 0.179 nan 8.270 nan 0.000 0.429 34 V N 1.631 121.428 119.914 -0.196 0.000 2.250 34 V HA -0.353 3.767 4.120 -0.001 0.000 0.253 34 V C 2.632 178.516 176.094 -0.349 0.000 1.065 34 V CA 1.961 63.903 62.300 -0.597 0.000 1.039 34 V CB -0.729 30.649 31.823 -0.742 0.000 0.647 34 V HN 0.410 nan 8.190 nan 0.000 0.446 35 Q N 0.058 119.736 119.800 -0.205 0.000 2.045 35 Q HA -0.298 4.041 4.340 -0.001 0.000 0.206 35 Q C 2.522 178.516 176.000 -0.010 0.000 0.991 35 Q CA 2.669 58.409 55.803 -0.105 0.000 0.851 35 Q CB -0.368 28.377 28.738 0.012 0.000 0.911 35 Q HN 0.949 nan 8.270 nan 0.000 0.418 36 Q N -0.672 119.177 119.800 0.081 0.000 2.291 36 Q HA -0.114 4.226 4.340 -0.001 0.000 0.205 36 Q C 1.512 177.538 176.000 0.043 0.000 0.970 36 Q CA 0.899 56.764 55.803 0.102 0.000 0.876 36 Q CB -0.042 28.777 28.738 0.135 0.000 0.935 36 Q HN 0.270 nan 8.270 nan 0.000 0.455 37 E N 1.417 121.624 120.200 0.013 0.000 2.042 37 E HA -0.065 4.284 4.350 -0.001 0.000 0.189 37 E C 1.465 178.059 176.600 -0.011 0.000 0.974 37 E CA 1.036 57.453 56.400 0.029 0.000 0.806 37 E CB 0.262 30.058 29.700 0.160 0.000 0.769 37 E HN 0.563 nan 8.360 nan 0.000 0.451 38 E N -1.115 119.028 120.200 -0.095 0.000 2.473 38 E HA 0.154 4.503 4.350 -0.001 0.000 0.204 38 E C 0.907 177.488 176.600 -0.031 0.000 0.994 38 E CA 0.416 56.738 56.400 -0.130 0.000 0.945 38 E CB 1.089 30.579 29.700 -0.349 0.000 0.990 38 E HN 0.323 nan 8.360 nan 0.000 0.493 39 G N 1.664 110.458 108.800 -0.010 0.000 2.176 39 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 39 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 39 G C -0.195 174.814 174.900 0.181 0.000 0.979 39 G CA 0.434 45.586 45.100 0.087 0.000 0.641 39 G HN 0.225 nan 8.290 nan 0.000 0.530 40 W N -1.462 119.701 121.300 -0.229 0.000 3.189 40 W HA 0.561 5.220 4.660 -0.002 0.000 0.314 40 W C -1.611 174.697 176.519 -0.351 0.000 1.204 40 W CA -2.257 54.914 57.345 -0.291 0.000 1.171 40 W CB -0.105 29.220 29.460 -0.225 0.000 1.394 40 W HN 0.210 nan 8.180 nan 0.000 0.568 41 I N 3.636 123.933 120.570 -0.454 0.000 2.306 41 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 41 I C 0.611 176.433 176.117 -0.492 0.000 1.036 41 I CA -0.639 60.279 61.300 -0.637 0.000 1.221 41 I CB 0.650 38.189 38.000 -0.769 0.000 1.385 41 I HN 0.184 nan 8.210 nan 0.000 0.472 42 R N 7.537 127.609 120.500 -0.712 0.000 2.582 42 R HA 0.218 4.557 4.340 -0.001 0.000 0.271 42 R C -1.292 174.895 176.300 -0.187 0.000 1.078 42 R CA -1.240 54.577 56.100 -0.472 0.000 1.127 42 R CB 0.184 30.108 30.300 -0.626 0.000 1.038 42 R HN 0.339 nan 8.270 nan 0.000 0.500 43 P HA -0.226 nan 4.420 nan 0.000 0.216 43 P C 0.215 177.500 177.300 -0.025 0.000 1.157 43 P CA 1.538 64.648 63.100 0.017 0.000 0.880 43 P CB 0.266 31.998 31.700 0.053 0.000 0.791 44 E N -0.442 119.726 120.200 -0.054 0.000 2.160 44 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 44 E C 2.172 178.734 176.600 -0.064 0.000 0.991 44 E CA 0.968 57.339 56.400 -0.048 0.000 0.810 44 E CB -0.656 29.011 29.700 -0.056 0.000 0.742 44 E HN 0.162 nan 8.360 nan 0.000 0.466 45 R N 0.213 120.628 120.500 -0.141 0.000 2.120 45 R HA -0.005 4.334 4.340 -0.001 0.000 0.234 45 R C 2.251 178.501 176.300 -0.083 0.000 1.123 45 R CA 0.855 56.849 56.100 -0.177 0.000 0.975 45 R CB -0.464 29.615 30.300 -0.367 0.000 0.866 45 R HN 0.323 nan 8.270 nan 0.000 0.446 46 I N 0.600 121.135 120.570 -0.059 0.000 2.406 46 I HA -0.158 4.011 4.170 -0.001 0.000 0.249 46 I C 1.724 177.854 176.117 0.021 0.000 1.122 46 I CA 0.957 62.255 61.300 -0.005 0.000 1.431 46 I CB -0.210 37.813 38.000 0.037 0.000 1.087 46 I HN 0.207 nan 8.210 nan 0.000 0.424 47 E N 0.644 120.855 120.200 0.019 0.000 2.150 47 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 47 E C 1.917 178.542 176.600 0.042 0.000 0.985 47 E CA 1.038 57.455 56.400 0.029 0.000 0.814 47 E CB -0.016 29.698 29.700 0.023 0.000 0.752 47 E HN 0.471 nan 8.360 nan 0.000 0.466 48 E N 1.321 121.552 120.200 0.052 0.000 2.007 48 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 48 E C 2.141 178.808 176.600 0.112 0.000 0.999 48 E CA 1.019 57.478 56.400 0.098 0.000 0.811 48 E CB -0.078 29.709 29.700 0.145 0.000 0.762 48 E HN 0.162 nan 8.360 nan 0.000 0.450 49 I N 1.258 121.895 120.570 0.113 0.000 2.236 49 I HA -0.330 3.839 4.170 -0.001 0.000 0.249 49 I C 2.627 178.777 176.117 0.055 0.000 1.102 49 I CA 1.140 62.489 61.300 0.081 0.000 1.365 49 I CB -0.626 37.404 38.000 0.049 0.000 1.051 49 I HN 0.277 nan 8.210 nan 0.000 0.420 50 A N 0.879 123.728 122.820 0.048 0.000 1.883 50 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 50 A C 2.425 180.037 177.584 0.047 0.000 1.186 50 A CA 1.565 53.627 52.037 0.042 0.000 0.624 50 A CB -0.595 18.427 19.000 0.037 0.000 0.822 50 A HN 0.335 nan 8.150 nan 0.000 0.444 51 R N -0.633 119.897 120.500 0.050 0.000 2.092 51 R HA -0.032 4.307 4.340 -0.001 0.000 0.231 51 R C 2.066 178.392 176.300 0.043 0.000 1.119 51 R CA 1.301 57.427 56.100 0.042 0.000 0.970 51 R CB -0.462 29.864 30.300 0.044 0.000 0.864 51 R HN 0.550 nan 8.270 nan 0.000 0.440 52 L N -0.203 121.061 121.223 0.068 0.000 1.973 52 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 52 L C 2.400 179.356 176.870 0.143 0.000 1.073 52 L CA 1.055 55.947 54.840 0.088 0.000 0.746 52 L CB -0.787 41.347 42.059 0.126 0.000 0.891 52 L HN -0.017 nan 8.230 nan 0.000 0.433 53 V N 0.321 120.352 119.914 0.196 0.000 2.453 53 V HA -0.199 3.920 4.120 -0.001 0.000 0.252 53 V C 1.380 177.539 176.094 0.108 0.000 1.068 53 V CA 1.616 64.038 62.300 0.203 0.000 1.070 53 V CB -1.190 30.685 31.823 0.087 0.000 0.664 53 V HN 0.832 nan 8.190 nan 0.000 0.461 54 G N -0.115 108.721 108.800 0.060 0.000 2.325 54 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.248 54 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.248 54 G C 0.018 174.933 174.900 0.026 0.000 1.108 54 G CA 0.361 45.478 45.100 0.029 0.000 0.881 54 G HN 0.713 nan 8.290 nan 0.000 0.494 55 T N -1.266 113.304 114.554 0.027 0.000 2.754 55 T HA 0.773 5.122 4.350 -0.001 0.000 0.296 55 T C 0.666 175.380 174.700 0.023 0.000 1.205 55 T CA 0.901 63.014 62.100 0.022 0.000 1.009 55 T CB 1.387 70.267 68.868 0.019 0.000 1.368 55 T HN 1.424 nan 8.240 nan 0.000 0.509 56 T N 1.121 115.688 114.554 0.021 0.000 2.899 56 T HA 0.410 4.759 4.350 -0.001 0.000 0.295 56 T C -1.720 172.996 174.700 0.027 0.000 1.033 56 T CA -1.021 61.092 62.100 0.022 0.000 1.084 56 T CB 0.713 69.593 68.868 0.020 0.000 0.979 56 T HN 0.313 nan 8.240 nan 0.000 0.532 57 P HA -0.117 nan 4.420 nan 0.000 0.213 57 P C 1.775 179.098 177.300 0.038 0.000 1.176 57 P CA 1.662 64.782 63.100 0.034 0.000 0.919 57 P CB -0.418 31.300 31.700 0.031 0.000 0.791 58 T N 0.114 114.688 114.554 0.033 0.000 2.594 58 T HA -0.256 4.093 4.350 -0.001 0.000 0.266 58 T C 1.620 176.343 174.700 0.039 0.000 1.070 58 T CA 1.760 63.880 62.100 0.034 0.000 1.166 58 T CB -1.016 67.868 68.868 0.026 0.000 0.862 58 T HN 0.184 nan 8.240 nan 0.000 0.436 59 E N 0.373 120.593 120.200 0.034 0.000 2.065 59 E HA -0.127 4.222 4.350 -0.001 0.000 0.201 59 E C 2.472 179.101 176.600 0.048 0.000 1.016 59 E CA 0.987 57.408 56.400 0.035 0.000 0.818 59 E CB -0.852 28.863 29.700 0.025 0.000 0.749 59 E HN 0.345 nan 8.360 nan 0.000 0.453 60 V N 1.436 121.379 119.914 0.048 0.000 2.332 60 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 60 V C 2.524 178.674 176.094 0.093 0.000 1.055 60 V CA 2.021 64.356 62.300 0.059 0.000 1.038 60 V CB -0.478 31.371 31.823 0.043 0.000 0.651 60 V HN 0.310 nan 8.190 nan 0.000 0.450 61 M N 0.113 119.767 119.600 0.089 0.000 2.229 61 M HA -0.066 4.413 4.480 -0.001 0.000 0.264 61 M C 1.980 178.341 176.300 0.102 0.000 1.063 61 M CA 1.986 57.353 55.300 0.111 0.000 1.114 61 M CB -0.432 32.218 32.600 0.084 0.000 1.387 61 M HN 0.405 nan 8.290 nan 0.000 0.420 62 G N -0.378 108.475 108.800 0.087 0.000 2.402 62 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 62 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 62 G C 1.294 176.290 174.900 0.161 0.000 1.162 62 G CA 0.949 46.105 45.100 0.093 0.000 0.777 62 G HN 0.384 nan 8.290 nan 0.000 0.539 63 V N 1.685 121.700 119.914 0.168 0.000 2.343 63 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 63 V C 3.335 179.703 176.094 0.456 0.000 1.051 63 V CA 1.999 64.452 62.300 0.255 0.000 1.036 63 V CB -0.951 30.978 31.823 0.176 0.000 0.654 63 V HN 0.466 nan 8.190 nan 0.000 0.451 64 A N 0.856 123.893 122.820 0.361 0.000 1.940 64 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 64 A C 2.387 180.350 177.584 0.630 0.000 1.176 64 A CA 2.225 54.560 52.037 0.496 0.000 0.631 64 A CB -0.670 18.580 19.000 0.417 0.000 0.814 64 A HN 0.707 nan 8.150 nan 0.000 0.446 65 S N -2.106 113.757 115.700 0.273 0.000 2.603 65 S HA 0.084 4.553 4.470 -0.001 0.000 0.220 65 S C 1.325 176.002 174.600 0.128 0.000 0.967 65 S CA 0.514 58.719 58.200 0.008 0.000 0.920 65 S CB -0.542 62.531 63.200 -0.211 0.000 0.773 65 S HN 0.447 nan 8.310 nan 0.000 0.529 66 F N 1.759 121.762 119.950 0.089 0.000 2.456 66 F HA 0.336 4.862 4.527 -0.001 0.000 0.298 66 F C 0.010 175.643 175.800 -0.279 0.000 1.104 66 F CA -0.326 57.575 58.000 -0.165 0.000 1.435 66 F CB 0.123 38.919 39.000 -0.338 0.000 1.078 66 F HN 0.115 nan 8.300 nan 0.000 0.546 67 Y N -0.604 119.885 120.300 0.314 0.000 2.419 67 Y HA 0.290 4.840 4.550 -0.001 0.000 0.328 67 Y C 1.590 177.550 175.900 0.100 0.000 1.162 67 Y CA -0.559 57.654 58.100 0.189 0.000 1.174 67 Y CB 1.294 39.830 38.460 0.126 0.000 1.228 67 Y HN -0.286 nan 8.280 nan 0.000 0.473 68 S N 0.486 116.294 115.700 0.179 0.000 2.395 68 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 68 S C 1.639 176.341 174.600 0.170 0.000 1.027 68 S CA 0.607 58.890 58.200 0.137 0.000 0.965 68 S CB -0.370 62.887 63.200 0.095 0.000 0.812 68 S HN 0.795 nan 8.310 nan 0.000 0.482 69 Y N 1.997 122.285 120.300 -0.020 0.000 2.293 69 Y HA -0.031 4.518 4.550 -0.002 0.000 0.291 69 Y C -0.176 175.750 175.900 0.044 0.000 1.137 69 Y CA 0.434 58.504 58.100 -0.049 0.000 1.202 69 Y CB -0.378 37.964 38.460 -0.198 0.000 0.990 69 Y HN 0.112 nan 8.280 nan 0.000 0.537 70 Y N 2.808 123.180 120.300 0.120 0.000 2.436 70 Y HA 0.232 4.781 4.550 -0.002 0.000 0.336 70 Y C 0.045 175.983 175.900 0.064 0.000 1.049 70 Y CA -1.172 56.909 58.100 -0.031 0.000 1.294 70 Y CB 0.050 38.609 38.460 0.165 0.000 1.179 70 Y HN 0.075 nan 8.280 nan 0.000 0.520 71 Q N 3.011 122.807 119.800 -0.008 0.000 2.256 71 Q HA 0.303 4.642 4.340 -0.001 0.000 0.257 71 Q C -0.598 175.406 176.000 0.007 0.000 0.936 71 Q CA -0.374 55.468 55.803 0.066 0.000 0.903 71 Q CB 1.218 29.896 28.738 -0.100 0.000 1.263 71 Q HN 0.743 nan 8.270 nan 0.000 0.440 72 F N 0.272 120.294 119.950 0.119 0.000 2.683 72 F HA 0.169 4.696 4.527 -0.001 0.000 0.306 72 F C 0.236 176.148 175.800 0.187 0.000 1.102 72 F CA -0.391 57.732 58.000 0.206 0.000 1.244 72 F CB 1.054 40.137 39.000 0.137 0.000 1.029 72 F HN 0.244 nan 8.300 nan 0.000 0.545 73 V N -3.640 116.319 119.914 0.076 0.000 2.971 73 V HA 0.637 4.757 4.120 -0.001 0.000 0.309 73 V C -2.821 172.859 176.094 -0.690 0.000 1.130 73 V CA -3.127 58.944 62.300 -0.381 0.000 0.964 73 V CB 1.637 33.325 31.823 -0.226 0.000 1.029 73 V HN -0.257 nan 8.190 nan 0.000 0.427 74 P HA 0.088 nan 4.420 nan 0.000 0.261 74 P C -0.245 176.781 177.300 -0.457 0.000 1.158 74 P CA 1.056 63.538 63.100 -1.031 0.000 0.758 74 P CB 0.145 31.373 31.700 -0.787 0.000 0.763 75 T N 2.380 116.755 114.554 -0.298 0.000 2.876 75 T HA 0.584 4.934 4.350 -0.001 0.000 0.289 75 T C 0.470 175.117 174.700 -0.088 0.000 1.014 75 T CA -0.447 61.537 62.100 -0.194 0.000 0.986 75 T CB 0.692 69.382 68.868 -0.298 0.000 1.021 75 T HN 0.401 nan 8.240 nan 0.000 0.458 76 G N 2.070 110.862 108.800 -0.012 0.000 2.855 76 G HA2 0.056 4.015 3.960 -0.001 0.000 0.248 76 G HA3 0.056 4.015 3.960 -0.001 0.000 0.248 76 G C 0.925 175.796 174.900 -0.048 0.000 1.243 76 G CA 0.025 45.123 45.100 -0.003 0.000 0.881 76 G HN 0.889 nan 8.290 nan 0.000 0.598 77 K N -1.098 119.208 120.400 -0.156 0.000 2.097 77 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 77 K C -0.259 176.019 176.600 -0.537 0.000 1.049 77 K CA 0.950 57.011 56.287 -0.377 0.000 0.933 77 K CB -0.125 32.066 32.500 -0.514 0.000 0.717 77 K HN 0.483 nan 8.250 nan 0.000 0.442 78 Y N 0.059 120.394 120.300 0.058 0.000 2.376 78 Y HA 0.182 4.731 4.550 -0.002 0.000 0.326 78 Y C -0.911 175.145 175.900 0.260 0.000 0.970 78 Y CA -1.226 56.974 58.100 0.168 0.000 1.248 78 Y CB 1.059 39.646 38.460 0.211 0.000 1.117 78 Y HN 0.029 nan 8.280 nan 0.000 0.476 79 H N 4.423 123.631 119.070 0.230 0.000 3.008 79 H HA 0.356 4.911 4.556 -0.002 0.000 0.268 79 H C -0.724 174.723 175.328 0.197 0.000 1.323 79 H CA -0.648 55.512 56.048 0.186 0.000 1.401 79 H CB -0.084 29.748 29.762 0.118 0.000 1.556 79 H HN 0.636 nan 8.280 nan 0.000 0.502 80 L N 4.651 125.860 121.223 -0.023 0.000 2.477 80 L HA 0.113 4.453 4.340 -0.001 0.000 0.272 80 L C 0.164 176.922 176.870 -0.187 0.000 1.157 80 L CA 0.224 55.029 54.840 -0.059 0.000 0.889 80 L CB 0.291 42.343 42.059 -0.012 0.000 1.158 80 L HN 0.580 nan 8.230 nan 0.000 0.473 81 Q N 3.225 122.952 119.800 -0.120 0.000 2.466 81 Q HA 0.362 4.701 4.340 -0.001 0.000 0.242 81 Q C -0.758 175.226 176.000 -0.027 0.000 1.046 81 Q CA -0.444 55.308 55.803 -0.085 0.000 0.841 81 Q CB 2.105 30.807 28.738 -0.059 0.000 1.193 81 Q HN 0.473 nan 8.270 nan 0.000 0.508 82 V N 2.134 122.081 119.914 0.055 0.000 2.530 82 V HA 0.054 4.173 4.120 -0.001 0.000 0.282 82 V C 0.364 176.435 176.094 -0.040 0.000 1.048 82 V CA -0.679 61.659 62.300 0.064 0.000 0.997 82 V CB 1.195 33.189 31.823 0.285 0.000 0.987 82 V HN 0.861 nan 8.190 nan 0.000 0.477 83 C N 4.596 123.857 119.300 -0.066 0.000 2.652 83 C HA 0.570 5.029 4.460 -0.001 0.000 0.412 83 C C 1.312 176.250 174.990 -0.086 0.000 1.294 83 C CA 0.365 59.328 59.018 -0.092 0.000 2.127 83 C CB 0.317 27.998 27.740 -0.098 0.000 2.691 83 C HN 1.053 nan 8.230 nan 0.000 0.615 84 A N 2.881 125.637 122.820 -0.106 0.000 2.242 84 A HA 0.283 4.602 4.320 -0.001 0.000 0.205 84 A C 0.856 178.387 177.584 -0.089 0.000 1.353 84 A CA 0.508 52.469 52.037 -0.127 0.000 1.005 84 A CB -0.654 18.223 19.000 -0.205 0.000 1.127 84 A HN 0.870 nan 8.150 nan 0.000 0.498 85 T N -0.498 114.014 114.554 -0.070 0.000 2.860 85 T HA 0.322 4.671 4.350 -0.001 0.000 0.299 85 T C 1.325 176.006 174.700 -0.032 0.000 1.045 85 T CA 0.132 62.202 62.100 -0.049 0.000 1.071 85 T CB 0.745 69.590 68.868 -0.039 0.000 0.985 85 T HN 0.404 nan 8.240 nan 0.000 0.537 86 L N 1.656 122.864 121.223 -0.024 0.000 2.173 86 L HA -0.328 4.012 4.340 -0.001 0.000 0.239 86 L C 2.490 179.357 176.870 -0.006 0.000 1.123 86 L CA 2.602 57.434 54.840 -0.014 0.000 0.847 86 L CB -1.579 40.475 42.059 -0.009 0.000 0.940 86 L HN 0.834 nan 8.230 nan 0.000 0.450 87 S N -1.887 113.813 115.700 -0.000 0.000 2.353 87 S HA -0.224 4.245 4.470 -0.001 0.000 0.222 87 S C 1.905 176.507 174.600 0.003 0.000 1.035 87 S CA 1.538 59.743 58.200 0.009 0.000 1.025 87 S CB -0.744 62.469 63.200 0.022 0.000 0.902 87 S HN 0.710 nan 8.310 nan 0.000 0.440 88 C N 1.388 120.684 119.300 -0.007 0.000 2.432 88 C HA 0.038 4.497 4.460 -0.001 0.000 0.282 88 C C 2.578 177.563 174.990 -0.009 0.000 1.388 88 C CA 0.466 59.476 59.018 -0.013 0.000 1.777 88 C CB -0.991 26.732 27.740 -0.028 0.000 1.882 88 C HN 0.608 nan 8.230 nan 0.000 0.520 89 K N 0.815 121.208 120.400 -0.012 0.000 2.062 89 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 89 K C 1.740 178.340 176.600 -0.001 0.000 1.051 89 K CA 1.204 57.486 56.287 -0.008 0.000 0.941 89 K CB -0.212 32.278 32.500 -0.016 0.000 0.719 89 K HN 0.421 nan 8.250 nan 0.000 0.440 90 L N 0.493 121.716 121.223 0.001 0.000 2.456 90 L HA -0.074 4.265 4.340 -0.001 0.000 0.224 90 L C 2.227 179.101 176.870 0.007 0.000 1.148 90 L CA 0.706 55.549 54.840 0.004 0.000 0.825 90 L CB -0.215 41.848 42.059 0.007 0.000 0.937 90 L HN 0.302 nan 8.230 nan 0.000 0.450 91 A N -0.833 121.991 122.820 0.006 0.000 2.044 91 A HA 0.389 4.708 4.320 -0.001 0.000 0.213 91 A C 1.636 179.222 177.584 0.005 0.000 1.169 91 A CA 0.864 52.905 52.037 0.007 0.000 0.724 91 A CB 0.206 19.208 19.000 0.004 0.000 0.840 91 A HN 0.411 nan 8.150 nan 0.000 0.463 92 G N -2.129 106.676 108.800 0.008 0.000 2.174 92 G HA2 0.164 4.124 3.960 -0.001 0.000 0.140 92 G HA3 0.164 4.124 3.960 -0.001 0.000 0.140 92 G C 0.976 175.894 174.900 0.030 0.000 1.031 92 G CA 0.656 45.764 45.100 0.014 0.000 0.728 92 G HN 1.102 nan 8.290 nan 0.000 0.496 93 A N 0.398 123.234 122.820 0.027 0.000 1.948 93 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 93 A C 1.932 179.573 177.584 0.095 0.000 1.177 93 A CA 2.360 54.426 52.037 0.047 0.000 0.636 93 A CB -0.330 18.675 19.000 0.010 0.000 0.815 93 A HN 0.602 nan 8.150 nan 0.000 0.449 94 E N -0.305 119.936 120.200 0.069 0.000 2.023 94 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 94 E C 2.045 178.737 176.600 0.153 0.000 1.003 94 E CA 1.622 58.083 56.400 0.102 0.000 0.809 94 E CB -0.243 29.491 29.700 0.057 0.000 0.755 94 E HN 0.758 nan 8.360 nan 0.000 0.449 95 E N 0.500 120.760 120.200 0.100 0.000 2.118 95 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 95 E C 2.162 178.836 176.600 0.122 0.000 0.992 95 E CA 0.859 57.316 56.400 0.094 0.000 0.804 95 E CB -0.157 29.570 29.700 0.046 0.000 0.741 95 E HN 0.127 nan 8.360 nan 0.000 0.458 96 L N 1.001 122.294 121.223 0.117 0.000 2.012 96 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 96 L C 2.018 178.999 176.870 0.184 0.000 1.073 96 L CA 1.860 56.777 54.840 0.128 0.000 0.748 96 L CB -0.757 41.363 42.059 0.102 0.000 0.891 96 L HN 0.349 nan 8.230 nan 0.000 0.431 97 W N 0.754 122.067 121.300 0.022 0.000 2.355 97 W HA -0.218 4.442 4.660 -0.001 0.000 0.309 97 W C 1.997 178.523 176.519 0.013 0.000 1.206 97 W CA 1.846 59.195 57.345 0.007 0.000 1.284 97 W CB -0.160 29.296 29.460 -0.007 0.000 1.145 97 W HN 0.318 nan 8.180 nan 0.000 0.502 98 D N -0.294 120.179 120.400 0.121 0.000 2.092 98 D HA -0.264 4.375 4.640 -0.001 0.000 0.193 98 D C 1.789 178.045 176.300 -0.073 0.000 0.994 98 D CA 1.856 55.859 54.000 0.005 0.000 0.828 98 D CB -1.079 39.776 40.800 0.091 0.000 0.963 98 D HN 0.228 nan 8.370 nan 0.000 0.450 99 Y N 1.304 121.548 120.300 -0.094 0.000 2.207 99 Y HA -0.222 4.327 4.550 -0.002 0.000 0.287 99 Y C 2.172 177.968 175.900 -0.174 0.000 1.156 99 Y CA 1.041 59.077 58.100 -0.108 0.000 1.182 99 Y CB -0.269 38.147 38.460 -0.073 0.000 0.979 99 Y HN -0.086 nan 8.280 nan 0.000 0.521 100 L N -0.336 120.762 121.223 -0.209 0.000 1.973 100 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 100 L C 2.336 178.908 176.870 -0.496 0.000 1.073 100 L CA 2.662 57.284 54.840 -0.364 0.000 0.746 100 L CB -1.389 40.476 42.059 -0.322 0.000 0.891 100 L HN 0.214 nan 8.230 nan 0.000 0.433 101 T N -0.652 113.514 114.554 -0.646 0.000 2.778 101 T HA -0.236 4.113 4.350 -0.001 0.000 0.269 101 T C 1.762 176.249 174.700 -0.356 0.000 1.050 101 T CA 1.779 63.531 62.100 -0.581 0.000 1.137 101 T CB -0.171 68.270 68.868 -0.712 0.000 0.860 101 T HN 0.424 nan 8.240 nan 0.000 0.468 102 E N 0.159 120.159 120.200 -0.334 0.000 2.021 102 E HA -0.090 4.259 4.350 -0.001 0.000 0.189 102 E C 2.459 178.887 176.600 -0.287 0.000 0.980 102 E CA 1.160 57.406 56.400 -0.256 0.000 0.803 102 E CB -0.003 29.563 29.700 -0.224 0.000 0.766 102 E HN 0.308 nan 8.360 nan 0.000 0.449 103 T N 1.446 115.741 114.554 -0.432 0.000 2.684 103 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 103 T C 1.829 176.370 174.700 -0.265 0.000 1.036 103 T CA 1.078 62.931 62.100 -0.412 0.000 1.148 103 T CB -0.150 68.341 68.868 -0.627 0.000 0.863 103 T HN 0.117 nan 8.240 nan 0.000 0.436 104 L N -0.046 121.017 121.223 -0.268 0.000 2.131 104 L HA 0.177 4.516 4.340 -0.001 0.000 0.206 104 L C 1.965 178.763 176.870 -0.119 0.000 1.087 104 L CA 0.816 55.556 54.840 -0.168 0.000 0.767 104 L CB -0.704 41.244 42.059 -0.185 0.000 0.917 104 L HN 0.537 nan 8.230 nan 0.000 0.441 105 G N 1.213 109.923 108.800 -0.151 0.000 2.204 105 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 105 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 105 G C -0.186 174.663 174.900 -0.085 0.000 1.062 105 G CA 0.075 45.110 45.100 -0.108 0.000 0.798 105 G HN 0.324 nan 8.290 nan 0.000 0.496 106 I N -0.795 119.707 120.570 -0.113 0.000 2.769 106 I HA 0.777 4.946 4.170 -0.001 0.000 0.298 106 I C 0.629 176.695 176.117 -0.085 0.000 1.128 106 I CA -0.726 60.531 61.300 -0.072 0.000 1.031 106 I CB 2.279 40.255 38.000 -0.039 0.000 1.235 106 I HN 0.233 nan 8.210 nan 0.000 0.423 107 G N 2.875 111.672 108.800 -0.005 0.000 2.685 107 G HA2 0.655 4.614 3.960 -0.001 0.000 0.298 107 G HA3 0.655 4.614 3.960 -0.001 0.000 0.298 107 G C -2.512 172.457 174.900 0.115 0.000 1.277 107 G CA -1.677 43.468 45.100 0.076 0.000 0.986 107 G HN 0.328 nan 8.290 nan 0.000 0.487 108 P HA -0.280 nan 4.420 nan 0.000 0.235 108 P C 2.013 179.379 177.300 0.111 0.000 0.775 108 P CA 2.513 65.718 63.100 0.174 0.000 1.099 108 P CB -0.239 31.542 31.700 0.134 0.000 0.733 109 G N -0.749 108.089 108.800 0.064 0.000 2.564 109 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 109 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 109 G C 0.241 175.140 174.900 -0.002 0.000 1.124 109 G CA 0.624 45.736 45.100 0.020 0.000 0.764 109 G HN 0.453 nan 8.290 nan 0.000 0.550 110 E N -1.272 118.939 120.200 0.017 0.000 2.250 110 E HA 0.562 4.912 4.350 -0.001 0.000 0.269 110 E C -0.978 175.629 176.600 0.012 0.000 1.018 110 E CA -0.828 55.572 56.400 0.000 0.000 0.873 110 E CB 2.839 32.541 29.700 0.002 0.000 1.134 110 E HN -0.053 nan 8.360 nan 0.000 0.403 111 V N 1.506 121.417 119.914 -0.005 0.000 2.604 111 V HA 0.277 4.396 4.120 -0.001 0.000 0.305 111 V C -0.034 176.070 176.094 0.016 0.000 1.043 111 V CA -0.464 61.844 62.300 0.013 0.000 0.888 111 V CB 1.955 33.764 31.823 -0.023 0.000 0.995 111 V HN 0.811 nan 8.190 nan 0.000 0.429 112 T N 8.190 122.776 114.554 0.052 0.000 2.854 112 T HA 0.092 4.441 4.350 -0.001 0.000 0.336 112 T C -1.289 173.420 174.700 0.015 0.000 1.095 112 T CA 0.248 62.380 62.100 0.053 0.000 1.118 112 T CB 0.804 69.753 68.868 0.135 0.000 1.025 112 T HN 0.812 nan 8.240 nan 0.000 0.549 113 P HA -0.081 nan 4.420 nan 0.000 0.218 113 P C 0.759 178.050 177.300 -0.015 0.000 1.148 113 P CA 1.183 64.280 63.100 -0.005 0.000 0.822 113 P CB 0.086 31.785 31.700 -0.002 0.000 0.784 114 D N -0.835 119.556 120.400 -0.015 0.000 2.312 114 D HA 0.006 4.645 4.640 -0.001 0.000 0.211 114 D C 1.699 177.962 176.300 -0.063 0.000 0.964 114 D CA 1.293 55.270 54.000 -0.037 0.000 0.877 114 D CB -0.591 40.181 40.800 -0.046 0.000 0.924 114 D HN 0.301 nan 8.370 nan 0.000 0.515 115 G N 1.333 110.095 108.800 -0.062 0.000 2.175 115 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 115 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 115 G C 0.866 175.699 174.900 -0.112 0.000 0.982 115 G CA 0.524 45.579 45.100 -0.074 0.000 0.641 115 G HN 0.483 nan 8.290 nan 0.000 0.527 116 L N -3.722 117.395 121.223 -0.178 0.000 2.642 116 L HA 0.727 5.066 4.340 -0.001 0.000 0.233 116 L C 0.310 176.992 176.870 -0.313 0.000 1.077 116 L CA -0.274 54.382 54.840 -0.307 0.000 0.879 116 L CB 0.240 42.037 42.059 -0.438 0.000 1.151 116 L HN -0.038 nan 8.230 nan 0.000 0.495 117 F N 1.226 121.230 119.950 0.089 0.000 2.444 117 F HA 0.649 5.176 4.527 -0.001 0.000 0.342 117 F C 0.221 176.066 175.800 0.074 0.000 1.121 117 F CA -0.896 57.159 58.000 0.091 0.000 0.997 117 F CB 1.827 40.854 39.000 0.045 0.000 1.130 117 F HN -0.164 nan 8.300 nan 0.000 0.454 118 S N 2.601 118.512 115.700 0.352 0.000 2.521 118 S HA 0.860 5.329 4.470 -0.001 0.000 0.295 118 S C -1.104 173.671 174.600 0.292 0.000 1.098 118 S CA -0.572 57.816 58.200 0.315 0.000 0.999 118 S CB 1.141 64.575 63.200 0.391 0.000 1.034 118 S HN 0.378 nan 8.310 nan 0.000 0.483 119 V N 2.562 122.609 119.914 0.221 0.000 2.864 119 V HA 0.846 4.965 4.120 -0.001 0.000 0.314 119 V C -0.605 175.667 176.094 0.296 0.000 1.073 119 V CA -0.773 61.609 62.300 0.136 0.000 0.956 119 V CB 1.485 33.283 31.823 -0.042 0.000 1.023 119 V HN 0.923 nan 8.190 nan 0.000 0.435 120 Q N 1.196 121.190 119.800 0.322 0.000 2.503 120 Q HA 0.436 4.775 4.340 -0.001 0.000 0.268 120 Q C -1.716 174.358 176.000 0.125 0.000 0.982 120 Q CA -0.734 55.233 55.803 0.273 0.000 0.907 120 Q CB 2.495 31.347 28.738 0.191 0.000 1.467 120 Q HN 0.829 nan 8.270 nan 0.000 0.394 121 K N 1.444 121.746 120.400 -0.164 0.000 2.118 121 K HA 0.672 4.991 4.320 -0.001 0.000 0.264 121 K C -0.772 175.733 176.600 -0.159 0.000 1.000 121 K CA -0.519 55.551 56.287 -0.362 0.000 0.929 121 K CB 1.628 33.754 32.500 -0.624 0.000 1.021 121 K HN 0.411 nan 8.250 nan 0.000 0.463 122 V N 1.082 120.910 119.914 -0.144 0.000 3.181 122 V HA 0.263 4.382 4.120 -0.001 0.000 0.308 122 V C -0.817 175.222 176.094 -0.092 0.000 1.214 122 V CA -1.067 61.182 62.300 -0.084 0.000 1.053 122 V CB 2.280 34.070 31.823 -0.055 0.000 1.069 122 V HN 0.661 nan 8.190 nan 0.000 0.441 123 E N -0.341 119.822 120.200 -0.061 0.000 2.222 123 E HA 0.260 4.609 4.350 -0.001 0.000 0.272 123 E C -0.118 176.457 176.600 -0.042 0.000 0.982 123 E CA -0.590 55.778 56.400 -0.053 0.000 0.842 123 E CB 1.501 31.179 29.700 -0.038 0.000 1.144 123 E HN 0.849 nan 8.360 nan 0.000 0.397 124 C N 3.383 122.662 119.300 -0.035 0.000 0.687 124 C HA -0.163 4.296 4.460 -0.001 0.000 0.541 124 C C 1.797 176.785 174.990 -0.003 0.000 1.212 124 C CA 0.108 59.116 59.018 -0.017 0.000 2.003 124 C CB -1.810 25.932 27.740 0.003 0.000 3.534 124 C HN 0.641 nan 8.230 nan 0.000 0.569 125 L N 4.833 126.035 121.223 -0.035 0.000 2.478 125 L HA 0.162 4.501 4.340 -0.001 0.000 0.223 125 L C 2.046 179.020 176.870 0.174 0.000 1.140 125 L CA 1.120 55.943 54.840 -0.028 0.000 0.842 125 L CB -0.474 41.358 42.059 -0.380 0.000 0.953 125 L HN 1.076 nan 8.230 nan 0.000 0.452 126 G N 0.164 109.050 108.800 0.143 0.000 2.141 126 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.195 126 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.195 126 G C 0.313 175.349 174.900 0.226 0.000 1.012 126 G CA 0.172 45.375 45.100 0.172 0.000 0.696 126 G HN 0.383 nan 8.290 nan 0.000 0.508 127 S N -1.663 114.170 115.700 0.220 0.000 2.472 127 S HA 0.377 4.846 4.470 -0.001 0.000 0.191 127 S C 1.311 175.963 174.600 0.086 0.000 1.244 127 S CA 0.416 58.752 58.200 0.226 0.000 1.227 127 S CB -0.467 62.843 63.200 0.183 0.000 1.381 127 S HN 0.736 nan 8.310 nan 0.000 0.394 128 C N 1.771 121.190 119.300 0.198 0.000 2.448 128 C HA -0.012 4.447 4.460 -0.001 0.000 0.280 128 C C 2.680 177.732 174.990 0.103 0.000 1.398 128 C CA 0.731 59.812 59.018 0.105 0.000 1.774 128 C CB -1.715 26.084 27.740 0.099 0.000 1.888 128 C HN 0.917 nan 8.230 nan 0.000 0.519 129 H N 1.646 120.736 119.070 0.034 0.000 2.491 129 H HA -0.051 4.504 4.556 -0.002 0.000 0.290 129 H C 1.084 176.457 175.328 0.074 0.000 1.050 129 H CA 1.467 57.549 56.048 0.057 0.000 1.309 129 H CB -1.100 28.693 29.762 0.052 0.000 1.392 129 H HN 0.561 nan 8.280 nan 0.000 0.554 130 T N -1.316 112.920 114.554 -0.530 0.000 3.278 130 T HA 0.755 5.105 4.350 -0.001 0.000 0.246 130 T C 0.228 174.791 174.700 -0.229 0.000 1.281 130 T CA -0.312 61.520 62.100 -0.446 0.000 1.281 130 T CB -0.078 68.419 68.868 -0.618 0.000 1.064 130 T HN 0.549 nan 8.240 nan 0.000 0.628 131 A N 2.814 125.574 122.820 -0.100 0.000 2.264 131 A HA 0.866 5.185 4.320 -0.001 0.000 0.304 131 A C -2.289 175.273 177.584 -0.036 0.000 1.100 131 A CA -1.983 50.020 52.037 -0.057 0.000 0.839 131 A CB 0.421 19.407 19.000 -0.023 0.000 1.121 131 A HN 0.505 nan 8.150 nan 0.000 0.496 132 P HA 0.386 nan 4.420 nan 0.000 0.276 132 P C -0.841 176.429 177.300 -0.049 0.000 1.244 132 P CA -0.122 62.959 63.100 -0.031 0.000 0.801 132 P CB 1.069 32.761 31.700 -0.012 0.000 1.006 133 V N 3.048 122.924 119.914 -0.063 0.000 2.715 133 V HA 0.501 4.620 4.120 -0.001 0.000 0.310 133 V C 0.328 176.356 176.094 -0.109 0.000 1.054 133 V CA -0.701 61.540 62.300 -0.099 0.000 0.928 133 V CB 1.750 33.482 31.823 -0.153 0.000 1.007 133 V HN 0.402 nan 8.190 nan 0.000 0.437 134 I N 3.295 123.797 120.570 -0.113 0.000 2.571 134 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 134 I C -0.707 175.351 176.117 -0.099 0.000 1.115 134 I CA -0.453 60.791 61.300 -0.093 0.000 1.045 134 I CB 2.169 40.152 38.000 -0.028 0.000 1.238 134 I HN 0.645 nan 8.210 nan 0.000 0.424 135 Q N 4.214 123.939 119.800 -0.124 0.000 2.241 135 Q HA 0.444 4.783 4.340 -0.001 0.000 0.254 135 Q C -0.525 175.518 176.000 0.071 0.000 0.917 135 Q CA -0.455 55.342 55.803 -0.010 0.000 0.919 135 Q CB 2.448 31.161 28.738 -0.042 0.000 1.237 135 Q HN 0.597 nan 8.270 nan 0.000 0.434 136 V N 3.911 123.909 119.914 0.140 0.000 2.278 136 V HA -0.061 4.058 4.120 -0.001 0.000 0.238 136 V C 1.087 177.317 176.094 0.226 0.000 1.039 136 V CA 1.356 63.761 62.300 0.175 0.000 1.017 136 V CB -0.301 31.641 31.823 0.198 0.000 0.657 136 V HN 0.827 nan 8.190 nan 0.000 0.462 137 N N -0.313 118.537 118.700 0.250 0.000 3.039 137 N HA 0.057 4.797 4.740 -0.001 0.000 0.231 137 N C 0.325 176.030 175.510 0.325 0.000 1.053 137 N CA 1.107 54.327 53.050 0.284 0.000 1.191 137 N CB 0.516 39.152 38.487 0.248 0.000 1.597 137 N HN 0.574 nan 8.380 nan 0.000 0.585 138 D N 0.506 121.064 120.400 0.264 0.000 2.760 138 D HA 0.104 4.743 4.640 -0.001 0.000 0.314 138 D C -0.533 175.858 176.300 0.152 0.000 1.464 138 D CA -0.059 54.061 54.000 0.200 0.000 0.797 138 D CB 0.128 41.008 40.800 0.132 0.000 1.149 138 D HN -0.011 nan 8.370 nan 0.000 0.455 139 E N 1.349 121.651 120.200 0.171 0.000 2.318 139 E HA 0.377 4.726 4.350 -0.001 0.000 0.265 139 E C -2.244 174.446 176.600 0.150 0.000 1.069 139 E CA -1.922 54.562 56.400 0.141 0.000 0.893 139 E CB 0.358 30.146 29.700 0.146 0.000 1.076 139 E HN 0.082 nan 8.360 nan 0.000 0.414 140 P HA -0.095 nan 4.420 nan 0.000 0.266 140 P C -0.424 176.971 177.300 0.158 0.000 1.186 140 P CA 0.464 63.585 63.100 0.035 0.000 0.767 140 P CB 0.090 31.789 31.700 -0.001 0.000 0.820 141 Y N 0.140 120.457 120.300 0.027 0.000 2.511 141 Y HA 0.072 4.622 4.550 -0.001 0.000 0.347 141 Y C 1.049 176.955 175.900 0.009 0.000 1.257 141 Y CA -0.674 57.437 58.100 0.017 0.000 1.469 141 Y CB -0.353 38.107 38.460 -0.001 0.000 1.353 141 Y HN -0.002 nan 8.280 nan 0.000 0.617 142 V N 2.902 122.921 119.914 0.176 0.000 2.240 142 V HA 0.209 4.328 4.120 -0.001 0.000 0.265 142 V C -0.069 176.052 176.094 0.044 0.000 1.073 142 V CA -0.882 61.467 62.300 0.080 0.000 0.857 142 V CB -0.611 31.239 31.823 0.045 0.000 1.114 142 V HN 0.650 nan 8.190 nan 0.000 0.469 143 E N 1.725 121.947 120.200 0.037 0.000 2.349 143 E HA 0.389 4.738 4.350 -0.001 0.000 0.262 143 E C 0.264 176.820 176.600 -0.074 0.000 1.088 143 E CA -0.552 55.832 56.400 -0.027 0.000 0.899 143 E CB 0.915 30.580 29.700 -0.059 0.000 1.044 143 E HN 0.701 nan 8.360 nan 0.000 0.420 144 c N 1.188 119.724 118.600 -0.107 0.000 4.533 144 c HA -0.116 4.453 4.570 -0.001 0.000 0.304 144 c C 0.434 174.495 174.090 -0.047 0.000 1.316 144 c CA -0.494 55.778 56.329 -0.095 0.000 2.053 144 c CB -2.952 39.481 42.510 -0.128 0.000 1.242 144 c HN 0.504 nan 8.230 nan 0.000 0.758 145 V N 2.315 122.206 119.914 -0.040 0.000 2.266 145 V HA 0.241 4.360 4.120 -0.001 0.000 0.240 145 V C 1.412 177.486 176.094 -0.033 0.000 1.225 145 V CA 1.451 63.732 62.300 -0.030 0.000 1.237 145 V CB -0.112 31.697 31.823 -0.023 0.000 1.343 145 V HN 0.773 nan 8.190 nan 0.000 0.496 146 T N 1.450 115.982 114.554 -0.035 0.000 2.882 146 T HA 0.284 4.633 4.350 -0.001 0.000 0.287 146 T C 1.239 175.892 174.700 -0.078 0.000 1.014 146 T CA -0.477 61.595 62.100 -0.047 0.000 1.049 146 T CB 1.324 70.172 68.868 -0.033 0.000 1.001 146 T HN 0.477 nan 8.240 nan 0.000 0.525 147 R N 0.975 121.401 120.500 -0.123 0.000 2.112 147 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 147 R C 2.606 178.819 176.300 -0.145 0.000 1.137 147 R CA 1.946 57.920 56.100 -0.210 0.000 0.944 147 R CB -1.175 28.948 30.300 -0.295 0.000 0.857 147 R HN 0.887 nan 8.270 nan 0.000 0.435 148 A N 1.045 123.805 122.820 -0.100 0.000 1.869 148 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 148 A C 2.221 179.778 177.584 -0.045 0.000 1.203 148 A CA 1.972 53.971 52.037 -0.062 0.000 0.638 148 A CB -0.750 18.225 19.000 -0.043 0.000 0.831 148 A HN 0.412 nan 8.150 nan 0.000 0.450 149 R N -1.111 119.365 120.500 -0.039 0.000 2.096 149 R HA -0.123 4.217 4.340 -0.001 0.000 0.240 149 R C 2.279 178.562 176.300 -0.029 0.000 1.139 149 R CA 1.505 57.589 56.100 -0.028 0.000 0.952 149 R CB -0.569 29.716 30.300 -0.024 0.000 0.854 149 R HN 0.573 nan 8.270 nan 0.000 0.436 150 L N 1.490 122.690 121.223 -0.039 0.000 2.012 150 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 150 L C 1.697 178.555 176.870 -0.020 0.000 1.073 150 L CA 1.963 56.785 54.840 -0.030 0.000 0.748 150 L CB -0.585 41.460 42.059 -0.023 0.000 0.891 150 L HN 0.293 nan 8.230 nan 0.000 0.431 151 E N -0.397 119.798 120.200 -0.009 0.000 2.153 151 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 151 E C 2.175 178.772 176.600 -0.005 0.000 0.988 151 E CA 1.141 57.549 56.400 0.012 0.000 0.811 151 E CB -0.041 29.672 29.700 0.022 0.000 0.746 151 E HN 0.645 nan 8.360 nan 0.000 0.466 152 A N 1.681 124.494 122.820 -0.011 0.000 1.845 152 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 152 A C 2.161 179.736 177.584 -0.014 0.000 1.195 152 A CA 1.010 53.042 52.037 -0.009 0.000 0.616 152 A CB -0.803 18.191 19.000 -0.010 0.000 0.832 152 A HN 0.301 nan 8.150 nan 0.000 0.443 153 L N -0.345 120.863 121.223 -0.023 0.000 2.081 153 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 153 L C 2.384 179.228 176.870 -0.044 0.000 1.080 153 L CA 1.944 56.764 54.840 -0.034 0.000 0.754 153 L CB -0.585 41.453 42.059 -0.036 0.000 0.893 153 L HN 0.476 nan 8.230 nan 0.000 0.433 154 L N -0.370 120.820 121.223 -0.054 0.000 1.988 154 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 154 L C 2.877 179.773 176.870 0.045 0.000 1.071 154 L CA 1.250 56.052 54.840 -0.063 0.000 0.744 154 L CB -0.812 41.158 42.059 -0.149 0.000 0.893 154 L HN 0.280 nan 8.230 nan 0.000 0.433 155 A N 0.327 123.162 122.820 0.025 0.000 1.940 155 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 155 A C 2.351 179.953 177.584 0.031 0.000 1.176 155 A CA 1.795 53.856 52.037 0.040 0.000 0.631 155 A CB -1.302 17.713 19.000 0.024 0.000 0.814 155 A HN 0.486 nan 8.150 nan 0.000 0.446 156 G N 0.069 108.874 108.800 0.008 0.000 2.480 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 156 G C 1.541 176.423 174.900 -0.030 0.000 1.200 156 G CA 1.135 46.230 45.100 -0.009 0.000 0.782 156 G HN 0.449 nan 8.290 nan 0.000 0.554 157 L N -0.440 120.737 121.223 -0.076 0.000 2.046 157 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 157 L C 2.979 179.814 176.870 -0.059 0.000 1.077 157 L CA 0.975 55.675 54.840 -0.233 0.000 0.747 157 L CB -0.414 41.348 42.059 -0.495 0.000 0.896 157 L HN 0.144 nan 8.230 nan 0.000 0.432 158 R N 0.065 120.612 120.500 0.079 0.000 2.152 158 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 158 R C 2.133 178.463 176.300 0.050 0.000 1.117 158 R CA 1.157 57.313 56.100 0.094 0.000 0.981 158 R CB -0.089 30.318 30.300 0.178 0.000 0.870 158 R HN 0.367 nan 8.270 nan 0.000 0.451 159 A N -1.226 121.617 122.820 0.039 0.000 2.132 159 A HA 0.223 4.542 4.320 -0.001 0.000 0.213 159 A C 1.377 178.981 177.584 0.033 0.000 1.154 159 A CA 0.915 52.971 52.037 0.031 0.000 0.753 159 A CB 0.317 19.332 19.000 0.025 0.000 0.826 159 A HN 0.453 nan 8.150 nan 0.000 0.469 160 G N -0.780 108.044 108.800 0.040 0.000 2.184 160 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.206 160 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.206 160 G C 0.154 175.092 174.900 0.062 0.000 0.995 160 G CA 0.062 45.200 45.100 0.063 0.000 0.651 160 G HN 0.495 nan 8.290 nan 0.000 0.511 161 K N 1.494 121.916 120.400 0.036 0.000 2.436 161 K HA 0.320 4.639 4.320 -0.001 0.000 0.275 161 K C 1.093 177.723 176.600 0.049 0.000 0.999 161 K CA -0.151 56.156 56.287 0.034 0.000 0.980 161 K CB 0.505 33.014 32.500 0.016 0.000 0.919 161 K HN 0.600 nan 8.250 nan 0.000 0.484 162 R N 2.566 123.105 120.500 0.065 0.000 2.594 162 R HA 0.033 4.372 4.340 -0.001 0.000 0.272 162 R C 1.101 177.439 176.300 0.063 0.000 1.074 162 R CA -0.407 55.748 56.100 0.091 0.000 1.105 162 R CB 0.209 30.559 30.300 0.085 0.000 1.008 162 R HN 0.655 nan 8.270 nan 0.000 0.472 163 L N 2.016 123.287 121.223 0.080 0.000 2.046 163 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 163 L C 2.151 179.051 176.870 0.050 0.000 1.077 163 L CA 1.787 56.656 54.840 0.048 0.000 0.747 163 L CB -0.437 41.667 42.059 0.075 0.000 0.896 163 L HN 0.870 nan 8.230 nan 0.000 0.432 164 E N 0.738 120.976 120.200 0.063 0.000 2.284 164 E HA -0.281 4.068 4.350 -0.001 0.000 0.200 164 E C 0.221 176.844 176.600 0.039 0.000 1.008 164 E CA 1.355 57.787 56.400 0.052 0.000 0.829 164 E CB -0.594 29.138 29.700 0.054 0.000 0.744 164 E HN 0.839 nan 8.360 nan 0.000 0.491 165 E N 1.009 121.230 120.200 0.035 0.000 3.386 165 E HA 0.452 4.801 4.350 -0.001 0.000 0.236 165 E C -0.862 175.751 176.600 0.021 0.000 1.227 165 E CA -0.335 56.081 56.400 0.027 0.000 0.970 165 E CB 0.358 30.074 29.700 0.027 0.000 1.343 165 E HN 0.122 nan 8.360 nan 0.000 0.397 166 I N 1.802 122.382 120.570 0.017 0.000 2.498 166 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 166 I C 0.044 176.167 176.117 0.009 0.000 1.032 166 I CA -1.210 60.095 61.300 0.009 0.000 1.073 166 I CB 2.083 40.083 38.000 -0.001 0.000 1.251 166 I HN 0.377 nan 8.210 nan 0.000 0.426 167 E N 7.253 127.458 120.200 0.008 0.000 2.166 167 E HA 0.407 4.756 4.350 -0.001 0.000 0.279 167 E C -1.302 175.301 176.600 0.006 0.000 1.095 167 E CA -0.387 56.018 56.400 0.009 0.000 0.888 167 E CB 0.888 30.593 29.700 0.009 0.000 1.041 167 E HN 0.493 nan 8.360 nan 0.000 0.414 168 L N 5.314 126.541 121.223 0.007 0.000 2.296 168 L HA 0.410 4.749 4.340 -0.001 0.000 0.286 168 L C -1.670 175.203 176.870 0.006 0.000 1.023 168 L CA -2.385 52.457 54.840 0.004 0.000 0.812 168 L CB 1.178 43.239 42.059 0.004 0.000 1.223 168 L HN 0.548 nan 8.230 nan 0.000 0.421 169 P HA 0.171 nan 4.420 nan 0.000 0.270 169 P C 0.258 177.564 177.300 0.010 0.000 1.227 169 P CA 0.246 63.349 63.100 0.005 0.000 0.788 169 P CB 0.595 32.294 31.700 -0.001 0.000 0.926 170 G N 0.905 109.714 108.800 0.015 0.000 2.796 170 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.226 170 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.226 170 G C -1.078 173.843 174.900 0.035 0.000 1.381 170 G CA -0.065 45.051 45.100 0.026 0.000 0.867 170 G HN 0.930 nan 8.290 nan 0.000 0.552 171 K N -1.885 118.550 120.400 0.057 0.000 2.427 171 K HA 0.663 4.982 4.320 -0.001 0.000 0.252 171 K C -1.182 175.484 176.600 0.110 0.000 0.931 171 K CA -0.931 55.398 56.287 0.069 0.000 0.793 171 K CB 2.057 34.597 32.500 0.067 0.000 1.211 171 K HN 0.769 nan 8.250 nan 0.000 0.426 172 c N 2.752 121.395 118.600 0.071 0.000 2.340 172 c HA 0.640 5.209 4.570 -0.001 0.000 0.323 172 c C 0.922 175.046 174.090 0.057 0.000 1.260 172 c CA -0.055 56.275 56.329 0.003 0.000 1.464 172 c CB 0.421 42.885 42.510 -0.078 0.000 2.156 172 c HN 1.009 nan 8.230 nan 0.000 0.476 173 G N 2.755 111.634 108.800 0.132 0.000 2.684 173 G HA2 0.256 4.215 3.960 -0.001 0.000 0.255 173 G HA3 0.256 4.215 3.960 -0.001 0.000 0.255 173 G C 0.300 175.336 174.900 0.227 0.000 1.219 173 G CA 0.259 45.498 45.100 0.232 0.000 0.901 173 G HN 0.921 nan 8.290 nan 0.000 0.548 174 H N -0.720 118.462 119.070 0.187 0.000 2.455 174 H HA 0.053 4.608 4.556 -0.001 0.000 0.333 174 H C 2.182 177.721 175.328 0.352 0.000 1.180 174 H CA 1.737 57.929 56.048 0.241 0.000 1.738 174 H CB -0.028 29.906 29.762 0.288 0.000 1.548 174 H HN 0.560 nan 8.280 nan 0.000 0.642 175 H N -0.002 119.122 119.070 0.090 0.000 2.551 175 H HA 0.277 4.832 4.556 -0.001 0.000 0.271 175 H C -0.272 175.038 175.328 -0.029 0.000 0.984 175 H CA 0.559 56.570 56.048 -0.063 0.000 1.164 175 H CB -0.873 28.836 29.762 -0.089 0.000 1.437 175 H HN 0.118 nan 8.280 nan 0.000 0.550 176 V N -1.058 118.747 119.914 -0.180 0.000 2.888 176 V HA 0.548 4.668 4.120 -0.001 0.000 0.309 176 V C -1.288 174.906 176.094 0.166 0.000 1.114 176 V CA -1.109 61.127 62.300 -0.107 0.000 0.940 176 V CB 2.387 34.014 31.823 -0.327 0.000 1.021 176 V HN 0.348 nan 8.190 nan 0.000 0.426 177 H N 1.149 120.265 119.070 0.077 0.000 2.771 177 H HA 0.758 5.313 4.556 -0.002 0.000 0.361 177 H C -0.988 174.359 175.328 0.032 0.000 1.108 177 H CA -0.301 55.788 56.048 0.069 0.000 1.201 177 H CB 2.289 32.097 29.762 0.076 0.000 1.681 177 H HN 0.998 nan 8.280 nan 0.000 0.534 178 E N 3.524 123.475 120.200 -0.416 0.000 2.191 178 E HA 0.599 4.948 4.350 -0.001 0.000 0.274 178 E C -1.353 174.916 176.600 -0.551 0.000 0.948 178 E CA -0.819 55.371 56.400 -0.350 0.000 0.802 178 E CB 1.284 30.889 29.700 -0.158 0.000 1.137 178 E HN 0.392 nan 8.360 nan 0.000 0.397 179 V N 2.769 122.493 119.914 -0.317 0.000 2.960 179 V HA 0.610 4.729 4.120 -0.001 0.000 0.315 179 V C -0.293 175.735 176.094 -0.110 0.000 1.087 179 V CA -0.776 61.392 62.300 -0.219 0.000 0.982 179 V CB 1.799 33.537 31.823 -0.142 0.000 1.039 179 V HN 0.835 nan 8.190 nan 0.000 0.437 180 E N 0.000 120.158 120.200 -0.070 0.000 2.725 180 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 180 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440