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 1cdl_1_B DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MT 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.745 174.700 0.075 0.000 1.109 5 T CA 0.000 62.137 62.100 0.062 0.000 1.349 5 T CB 0.000 68.908 68.868 0.067 0.000 0.612 6 E N 2.759 122.995 120.200 0.060 0.000 2.113 6 E HA -0.279 4.070 4.350 -0.001 0.000 0.210 6 E C 1.845 178.484 176.600 0.064 0.000 1.040 6 E CA 2.241 58.679 56.400 0.064 0.000 0.847 6 E CB -0.245 29.481 29.700 0.043 0.000 0.755 6 E HN 0.446 nan 8.360 nan 0.000 0.459 7 E N 0.022 120.244 120.200 0.038 0.000 2.023 7 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 7 E C 2.223 178.825 176.600 0.004 0.000 1.003 7 E CA 1.838 58.247 56.400 0.015 0.000 0.809 7 E CB -0.405 29.293 29.700 -0.004 0.000 0.755 7 E HN 0.473 nan 8.360 nan 0.000 0.449 8 Q N 0.284 120.088 119.800 0.007 0.000 2.096 8 Q HA -0.185 4.154 4.340 -0.001 0.000 0.208 8 Q C 2.293 178.345 176.000 0.087 0.000 0.993 8 Q CA 1.660 57.435 55.803 -0.046 0.000 0.862 8 Q CB -0.264 28.537 28.738 0.106 0.000 0.915 8 Q HN 0.320 nan 8.270 nan 0.000 0.416 9 I N 0.587 121.315 120.570 0.264 0.000 2.127 9 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 9 I C 2.310 178.639 176.117 0.353 0.000 1.075 9 I CA 1.580 63.131 61.300 0.419 0.000 1.334 9 I CB -1.622 36.557 38.000 0.297 0.000 1.040 9 I HN 0.213 nan 8.210 nan 0.000 0.405 10 A N 0.630 123.550 122.820 0.167 0.000 1.978 10 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 10 A C 2.229 179.853 177.584 0.066 0.000 1.170 10 A CA 1.804 53.893 52.037 0.087 0.000 0.636 10 A CB -0.621 18.402 19.000 0.038 0.000 0.810 10 A HN 0.564 nan 8.150 nan 0.000 0.448 11 E N -1.119 119.085 120.200 0.007 0.000 2.046 11 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 11 E C 1.628 178.262 176.600 0.057 0.000 0.982 11 E CA 1.071 57.434 56.400 -0.062 0.000 0.800 11 E CB -0.302 29.251 29.700 -0.245 0.000 0.756 11 E HN 0.751 nan 8.360 nan 0.000 0.449 12 F N 1.480 121.608 119.950 0.296 0.000 2.269 12 F HA -0.173 4.354 4.527 -0.001 0.000 0.301 12 F C 2.407 178.543 175.800 0.561 0.000 1.082 12 F CA 0.811 59.108 58.000 0.494 0.000 1.360 12 F CB -0.020 39.275 39.000 0.491 0.000 1.041 12 F HN -0.073 nan 8.300 nan 0.000 0.512 13 K N 1.104 121.788 120.400 0.472 0.000 2.001 13 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 13 K C 1.728 178.364 176.600 0.060 0.000 1.048 13 K CA 1.714 57.958 56.287 -0.071 0.000 0.932 13 K CB -0.313 32.026 32.500 -0.268 0.000 0.715 13 K HN 0.222 nan 8.250 nan 0.000 0.437 14 E N -0.228 120.028 120.200 0.094 0.000 2.110 14 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 14 E C 1.952 178.640 176.600 0.146 0.000 0.988 14 E CA 1.037 57.486 56.400 0.083 0.000 0.804 14 E CB -0.173 29.559 29.700 0.053 0.000 0.745 14 E HN 0.480 nan 8.360 nan 0.000 0.458 15 A N 0.852 123.822 122.820 0.251 0.000 1.969 15 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 15 A C 1.905 179.710 177.584 0.368 0.000 1.169 15 A CA 0.700 52.949 52.037 0.353 0.000 0.635 15 A CB -0.618 18.695 19.000 0.522 0.000 0.810 15 A HN 0.318 nan 8.150 nan 0.000 0.445 16 F N 1.199 121.139 119.950 -0.017 0.000 2.102 16 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 16 F C 2.457 178.229 175.800 -0.047 0.000 1.105 16 F CA 1.875 59.648 58.000 -0.379 0.000 1.239 16 F CB -0.106 38.627 39.000 -0.446 0.000 0.991 16 F HN 0.198 nan 8.300 nan 0.000 0.474 17 S N 0.726 116.449 115.700 0.039 0.000 2.465 17 S HA -0.177 4.292 4.470 -0.001 0.000 0.241 17 S C 1.705 176.269 174.600 -0.060 0.000 1.000 17 S CA 0.958 59.132 58.200 -0.044 0.000 0.964 17 S CB -0.427 62.777 63.200 0.006 0.000 0.763 17 S HN 0.222 nan 8.310 nan 0.000 0.512 18 L N -0.189 121.032 121.223 -0.003 0.000 2.156 18 L HA 0.154 4.493 4.340 -0.001 0.000 0.208 18 L C 1.643 178.392 176.870 -0.203 0.000 1.095 18 L CA 1.496 56.281 54.840 -0.091 0.000 0.770 18 L CB -0.740 41.264 42.059 -0.093 0.000 0.914 18 L HN 0.291 nan 8.230 nan 0.000 0.439 19 F N -1.013 118.803 119.950 -0.222 0.000 2.262 19 F HA -0.004 4.523 4.527 -0.001 0.000 0.292 19 F C 1.216 176.825 175.800 -0.319 0.000 1.081 19 F CA 0.284 58.134 58.000 -0.250 0.000 1.355 19 F CB -0.138 38.676 39.000 -0.309 0.000 1.069 19 F HN -0.068 nan 8.300 nan 0.000 0.506 20 D N 1.001 121.229 120.400 -0.287 0.000 2.600 20 D HA 0.021 4.661 4.640 -0.001 0.000 0.226 20 D C 1.046 177.255 176.300 -0.151 0.000 1.119 20 D CA 0.185 54.001 54.000 -0.308 0.000 1.051 20 D CB -0.073 40.429 40.800 -0.496 0.000 1.106 20 D HN 0.185 nan 8.370 nan 0.000 0.491 21 K N 0.709 121.046 120.400 -0.105 0.000 2.103 21 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 21 K C 1.190 177.758 176.600 -0.052 0.000 1.048 21 K CA 1.298 57.541 56.287 -0.073 0.000 0.930 21 K CB -0.005 32.457 32.500 -0.064 0.000 0.716 21 K HN 0.382 nan 8.250 nan 0.000 0.444 22 D N -0.265 120.107 120.400 -0.046 0.000 2.323 22 D HA -0.022 4.618 4.640 -0.001 0.000 0.209 22 D C 1.314 177.602 176.300 -0.020 0.000 0.973 22 D CA 0.966 54.950 54.000 -0.027 0.000 0.874 22 D CB -0.216 40.574 40.800 -0.017 0.000 0.930 22 D HN 0.318 nan 8.370 nan 0.000 0.521 23 G N 1.588 110.372 108.800 -0.028 0.000 2.148 23 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.254 23 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.254 23 G C 0.700 175.611 174.900 0.018 0.000 0.981 23 G CA 0.734 45.830 45.100 -0.007 0.000 0.670 23 G HN 0.548 nan 8.290 nan 0.000 0.528 24 D N -0.082 120.329 120.400 0.019 0.000 2.264 24 D HA 0.260 4.899 4.640 -0.001 0.000 0.208 24 D C 1.893 178.238 176.300 0.075 0.000 0.966 24 D CA 1.409 55.432 54.000 0.038 0.000 0.864 24 D CB -0.701 40.117 40.800 0.030 0.000 0.933 24 D HN 1.698 nan 8.370 nan 0.000 0.499 25 G N -0.537 108.336 108.800 0.123 0.000 2.175 25 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.182 25 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.182 25 G C 0.252 175.361 174.900 0.348 0.000 1.003 25 G CA 0.250 45.489 45.100 0.232 0.000 0.666 25 G HN 0.873 nan 8.290 nan 0.000 0.506 26 T N -1.472 113.228 114.554 0.243 0.000 2.894 26 T HA 0.721 5.070 4.350 -0.001 0.000 0.309 26 T C -0.603 174.131 174.700 0.055 0.000 1.208 26 T CA -0.822 61.428 62.100 0.250 0.000 1.016 26 T CB 2.457 71.418 68.868 0.154 0.000 1.192 26 T HN 0.580 nan 8.240 nan 0.000 0.491 27 I N 3.057 123.662 120.570 0.058 0.000 2.330 27 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 27 I C 1.107 177.251 176.117 0.045 0.000 1.001 27 I CA -0.651 60.634 61.300 -0.024 0.000 1.193 27 I CB 1.636 39.605 38.000 -0.050 0.000 1.345 27 I HN 0.969 nan 8.210 nan 0.000 0.461 28 T N 0.165 114.739 114.554 0.034 0.000 2.849 28 T HA 0.174 4.523 4.350 -0.001 0.000 0.276 28 T C 1.414 176.142 174.700 0.046 0.000 0.971 28 T CA -0.115 62.009 62.100 0.041 0.000 0.949 28 T CB 1.188 70.074 68.868 0.029 0.000 1.093 28 T HN 0.680 nan 8.240 nan 0.000 0.545 29 T N -1.000 113.578 114.554 0.041 0.000 2.849 29 T HA -0.080 4.269 4.350 -0.001 0.000 0.270 29 T C 1.606 176.330 174.700 0.039 0.000 1.066 29 T CA 0.985 63.110 62.100 0.042 0.000 1.130 29 T CB -0.364 68.523 68.868 0.032 0.000 0.864 29 T HN 0.661 nan 8.240 nan 0.000 0.481 30 K N 1.081 121.500 120.400 0.031 0.000 2.067 30 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 30 K C 2.515 179.129 176.600 0.024 0.000 1.048 30 K CA 0.966 57.267 56.287 0.023 0.000 0.954 30 K CB -0.074 32.434 32.500 0.014 0.000 0.737 30 K HN 0.430 nan 8.250 nan 0.000 0.444 31 E N 0.991 121.207 120.200 0.025 0.000 2.219 31 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 31 E C 1.877 178.517 176.600 0.066 0.000 0.998 31 E CA 0.870 57.284 56.400 0.023 0.000 0.818 31 E CB -0.027 29.678 29.700 0.008 0.000 0.741 31 E HN 0.097 nan 8.360 nan 0.000 0.477 32 L N 0.052 121.336 121.223 0.103 0.000 2.084 32 L HA 0.101 4.440 4.340 -0.001 0.000 0.202 32 L C 2.238 179.167 176.870 0.098 0.000 1.074 32 L CA 1.950 56.891 54.840 0.168 0.000 0.757 32 L CB -0.852 41.304 42.059 0.162 0.000 0.918 32 L HN 0.036 nan 8.230 nan 0.000 0.444 33 G N -1.400 107.436 108.800 0.060 0.000 2.440 33 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 33 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 33 G C 1.389 176.297 174.900 0.012 0.000 1.154 33 G CA 1.356 46.477 45.100 0.035 0.000 0.767 33 G HN 0.438 nan 8.290 nan 0.000 0.552 34 T N 1.066 115.622 114.554 0.003 0.000 2.684 34 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 34 T C 2.693 177.364 174.700 -0.048 0.000 1.036 34 T CA 2.108 64.195 62.100 -0.021 0.000 1.148 34 T CB -0.542 68.311 68.868 -0.026 0.000 0.863 34 T HN 0.352 nan 8.240 nan 0.000 0.436 35 V N -0.117 119.755 119.914 -0.069 0.000 2.427 35 V HA -0.069 4.050 4.120 -0.001 0.000 0.248 35 V C 2.323 178.355 176.094 -0.104 0.000 1.051 35 V CA 1.414 63.626 62.300 -0.145 0.000 1.048 35 V CB -1.024 30.603 31.823 -0.326 0.000 0.666 35 V HN 0.376 nan 8.190 nan 0.000 0.456 36 M N -0.005 119.576 119.600 -0.033 0.000 2.132 36 M HA -0.078 4.402 4.480 -0.001 0.000 0.263 36 M C 2.601 178.882 176.300 -0.031 0.000 1.065 36 M CA 1.951 57.245 55.300 -0.011 0.000 1.122 36 M CB -0.401 32.221 32.600 0.036 0.000 1.365 36 M HN 0.255 nan 8.290 nan 0.000 0.411 37 R N -0.610 119.873 120.500 -0.028 0.000 2.148 37 R HA -0.021 4.318 4.340 -0.001 0.000 0.227 37 R C 2.167 178.439 176.300 -0.048 0.000 1.103 37 R CA 1.068 57.150 56.100 -0.030 0.000 0.983 37 R CB -0.274 30.014 30.300 -0.019 0.000 0.874 37 R HN 0.254 nan 8.270 nan 0.000 0.451 38 S N 0.777 116.439 115.700 -0.064 0.000 2.474 38 S HA 0.047 4.516 4.470 -0.001 0.000 0.235 38 S C 1.239 175.774 174.600 -0.110 0.000 0.997 38 S CA 0.712 58.866 58.200 -0.077 0.000 0.949 38 S CB 0.131 63.275 63.200 -0.093 0.000 0.766 38 S HN 0.244 nan 8.310 nan 0.000 0.517 39 L N 0.573 121.726 121.223 -0.117 0.000 3.017 39 L HA 0.321 4.660 4.340 -0.001 0.000 0.255 39 L C 1.277 178.072 176.870 -0.125 0.000 1.247 39 L CA -0.128 54.618 54.840 -0.155 0.000 1.038 39 L CB -0.296 41.671 42.059 -0.154 0.000 1.380 39 L HN 0.349 nan 8.230 nan 0.000 0.548 40 G N 0.464 109.207 108.800 -0.094 0.000 2.225 40 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.267 40 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.267 40 G C 0.148 175.020 174.900 -0.045 0.000 1.024 40 G CA 0.276 45.336 45.100 -0.067 0.000 0.784 40 G HN 0.516 nan 8.290 nan 0.000 0.507 41 Q N -0.708 119.070 119.800 -0.037 0.000 2.274 41 Q HA 0.525 4.865 4.340 -0.001 0.000 0.260 41 Q C -0.300 175.695 176.000 -0.009 0.000 0.974 41 Q CA -0.598 55.194 55.803 -0.017 0.000 0.876 41 Q CB 0.987 29.721 28.738 -0.007 0.000 1.297 41 Q HN 0.485 nan 8.270 nan 0.000 0.446 42 N N 2.434 121.132 118.700 -0.002 0.000 2.804 42 N HA 0.292 5.032 4.740 -0.001 0.000 0.251 42 N C -2.619 172.895 175.510 0.007 0.000 1.250 42 N CA -1.032 52.019 53.050 0.001 0.000 0.820 42 N CB 1.025 39.511 38.487 -0.001 0.000 1.156 42 N HN 0.327 nan 8.380 nan 0.000 0.512 43 P HA 0.229 nan 4.420 nan 0.000 0.292 43 P C -0.099 177.210 177.300 0.015 0.000 1.283 43 P CA -0.332 62.778 63.100 0.016 0.000 0.835 43 P CB 1.216 32.931 31.700 0.025 0.000 1.017 44 T N -1.034 113.528 114.554 0.013 0.000 2.788 44 T HA 0.123 4.473 4.350 -0.001 0.000 0.287 44 T C 1.246 175.955 174.700 0.014 0.000 1.007 44 T CA -0.546 61.561 62.100 0.012 0.000 1.005 44 T CB 0.710 69.584 68.868 0.010 0.000 1.012 44 T HN 0.327 nan 8.240 nan 0.000 0.530 45 E N 0.322 120.529 120.200 0.013 0.000 2.209 45 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 45 E C 2.239 178.849 176.600 0.015 0.000 0.993 45 E CA 1.303 57.711 56.400 0.015 0.000 0.819 45 E CB -0.669 29.038 29.700 0.012 0.000 0.745 45 E HN 0.780 nan 8.360 nan 0.000 0.477 46 A N 1.510 124.338 122.820 0.013 0.000 1.840 46 A HA -0.183 4.137 4.320 -0.001 0.000 0.214 46 A C 2.049 179.642 177.584 0.015 0.000 1.198 46 A CA 1.331 53.375 52.037 0.013 0.000 0.608 46 A CB -0.488 18.518 19.000 0.011 0.000 0.839 46 A HN 0.188 nan 8.150 nan 0.000 0.443 47 E N -0.447 119.763 120.200 0.016 0.000 2.097 47 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 47 E C 1.878 178.492 176.600 0.024 0.000 1.000 47 E CA 1.200 57.611 56.400 0.018 0.000 0.804 47 E CB -0.319 29.392 29.700 0.019 0.000 0.740 47 E HN 0.365 nan 8.360 nan 0.000 0.454 48 L N 1.209 122.447 121.223 0.026 0.000 2.012 48 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 48 L C 2.460 179.349 176.870 0.032 0.000 1.073 48 L CA 1.817 56.678 54.840 0.034 0.000 0.748 48 L CB -0.768 41.311 42.059 0.034 0.000 0.891 48 L HN 0.086 nan 8.230 nan 0.000 0.431 49 Q N -0.572 119.244 119.800 0.025 0.000 2.030 49 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 49 Q C 1.789 177.801 176.000 0.021 0.000 0.986 49 Q CA 2.064 57.881 55.803 0.023 0.000 0.843 49 Q CB -0.105 28.644 28.738 0.018 0.000 0.904 49 Q HN 0.465 nan 8.270 nan 0.000 0.420 50 D N -0.621 119.789 120.400 0.018 0.000 2.311 50 D HA -0.162 4.477 4.640 -0.001 0.000 0.212 50 D C 1.649 177.958 176.300 0.015 0.000 0.972 50 D CA 1.012 55.021 54.000 0.014 0.000 0.887 50 D CB -0.059 40.749 40.800 0.012 0.000 0.915 50 D HN 0.426 nan 8.370 nan 0.000 0.497 51 M N -0.142 119.472 119.600 0.022 0.000 2.123 51 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 51 M C 2.027 178.340 176.300 0.023 0.000 1.069 51 M CA 0.781 56.095 55.300 0.024 0.000 1.133 51 M CB 0.074 32.696 32.600 0.038 0.000 1.356 51 M HN -0.042 nan 8.290 nan 0.000 0.415 52 I N 0.753 121.341 120.570 0.030 0.000 2.163 52 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 52 I C 2.010 178.139 176.117 0.021 0.000 1.085 52 I CA 1.451 62.771 61.300 0.032 0.000 1.347 52 I CB -1.875 36.148 38.000 0.038 0.000 1.044 52 I HN 0.344 nan 8.210 nan 0.000 0.408 53 N N 1.660 120.369 118.700 0.016 0.000 2.023 53 N HA -0.265 4.474 4.740 -0.001 0.000 0.200 53 N C 1.734 177.244 175.510 0.001 0.000 1.048 53 N CA 2.187 55.242 53.050 0.009 0.000 0.872 53 N CB -0.602 37.889 38.487 0.007 0.000 1.070 53 N HN 0.604 nan 8.380 nan 0.000 0.441 54 E N 0.053 120.251 120.200 -0.003 0.000 2.219 54 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 54 E C 1.548 178.134 176.600 -0.023 0.000 0.998 54 E CA 1.349 57.741 56.400 -0.013 0.000 0.818 54 E CB -0.248 29.444 29.700 -0.014 0.000 0.741 54 E HN 0.198 nan 8.360 nan 0.000 0.477 55 V N 0.598 120.500 119.914 -0.020 0.000 3.307 55 V HA -0.034 4.085 4.120 -0.001 0.000 0.253 55 V C 0.740 176.822 176.094 -0.019 0.000 1.149 55 V CA 0.631 62.912 62.300 -0.032 0.000 1.112 55 V CB -0.201 31.603 31.823 -0.031 0.000 0.777 55 V HN 0.187 nan 8.190 nan 0.000 0.464 56 D N 1.169 121.568 120.400 -0.002 0.000 2.455 56 D HA 0.334 4.973 4.640 -0.001 0.000 0.234 56 D C 1.129 177.427 176.300 -0.004 0.000 1.224 56 D CA 0.617 54.620 54.000 0.005 0.000 0.999 56 D CB 1.058 41.868 40.800 0.017 0.000 1.072 56 D HN 0.230 nan 8.370 nan 0.000 0.514 57 A N 3.837 126.649 122.820 -0.013 0.000 1.841 57 A HA -0.162 4.157 4.320 -0.001 0.000 0.214 57 A C 1.794 179.372 177.584 -0.010 0.000 1.195 57 A CA 1.392 53.418 52.037 -0.018 0.000 0.611 57 A CB -0.378 18.604 19.000 -0.029 0.000 0.835 57 A HN 0.628 nan 8.150 nan 0.000 0.443 58 D N -0.716 119.680 120.400 -0.006 0.000 2.403 58 D HA 0.098 4.737 4.640 -0.001 0.000 0.227 58 D C 1.177 177.480 176.300 0.004 0.000 0.995 58 D CA 1.125 55.124 54.000 -0.001 0.000 0.928 58 D CB -1.031 39.770 40.800 0.002 0.000 0.887 58 D HN 0.969 nan 8.370 nan 0.000 0.529 59 G N 1.846 110.649 108.800 0.006 0.000 2.198 59 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.260 59 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.260 59 G C 0.821 175.729 174.900 0.014 0.000 1.025 59 G CA 0.623 45.728 45.100 0.009 0.000 0.769 59 G HN 0.572 nan 8.290 nan 0.000 0.507 60 N N 0.030 118.742 118.700 0.019 0.000 2.396 60 N HA 0.233 4.972 4.740 -0.001 0.000 0.180 60 N C 1.914 177.441 175.510 0.028 0.000 1.028 60 N CA 1.761 54.826 53.050 0.025 0.000 0.893 60 N CB -0.544 37.962 38.487 0.032 0.000 0.967 60 N HN 1.694 nan 8.380 nan 0.000 0.440 61 G N -0.828 107.989 108.800 0.029 0.000 2.213 61 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 61 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 61 G C 0.040 174.964 174.900 0.039 0.000 0.991 61 G CA 0.549 45.667 45.100 0.030 0.000 0.629 61 G HN 0.910 nan 8.290 nan 0.000 0.517 62 T N -0.989 113.595 114.554 0.050 0.000 2.912 62 T HA 0.729 5.079 4.350 -0.001 0.000 0.299 62 T C -0.052 174.705 174.700 0.094 0.000 1.052 62 T CA -0.794 61.347 62.100 0.069 0.000 0.996 62 T CB 2.364 71.275 68.868 0.071 0.000 1.070 62 T HN 0.538 nan 8.240 nan 0.000 0.465 63 I N 3.673 124.318 120.570 0.125 0.000 2.529 63 I HA 0.317 4.487 4.170 -0.001 0.000 0.284 63 I C 0.471 176.753 176.117 0.275 0.000 1.082 63 I CA -0.240 61.165 61.300 0.175 0.000 1.406 63 I CB 0.520 38.645 38.000 0.208 0.000 1.405 63 I HN 0.810 nan 8.210 nan 0.000 0.548 64 D N 5.140 125.662 120.400 0.203 0.000 2.525 64 D HA 0.123 4.763 4.640 -0.001 0.000 0.249 64 D C 0.676 176.910 176.300 -0.110 0.000 1.072 64 D CA -0.624 53.482 54.000 0.177 0.000 1.067 64 D CB 0.821 41.683 40.800 0.104 0.000 1.282 64 D HN 0.441 nan 8.370 nan 0.000 0.587 65 F N 0.490 120.076 119.950 -0.606 0.000 2.069 65 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 65 F C -0.940 174.693 175.800 -0.278 0.000 1.113 65 F CA 1.352 58.887 58.000 -0.775 0.000 1.214 65 F CB -0.898 37.690 39.000 -0.686 0.000 0.978 65 F HN 0.267 nan 8.300 nan 0.000 0.474 66 P HA -0.221 nan 4.420 nan 0.000 0.215 66 P C 1.001 178.139 177.300 -0.270 0.000 1.157 66 P CA 2.259 65.187 63.100 -0.288 0.000 0.874 66 P CB -0.125 31.504 31.700 -0.118 0.000 0.790 67 E N -2.163 117.943 120.200 -0.157 0.000 2.204 67 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 67 E C 1.766 178.298 176.600 -0.114 0.000 0.989 67 E CA 0.662 56.999 56.400 -0.104 0.000 0.824 67 E CB -0.525 29.162 29.700 -0.022 0.000 0.756 67 E HN 0.266 nan 8.360 nan 0.000 0.477 68 F N 1.057 120.832 119.950 -0.291 0.000 2.149 68 F HA -0.098 4.428 4.527 -0.001 0.000 0.294 68 F C 2.040 177.600 175.800 -0.400 0.000 1.095 68 F CA 0.630 58.476 58.000 -0.258 0.000 1.276 68 F CB -0.104 38.800 39.000 -0.161 0.000 1.023 68 F HN -0.025 nan 8.300 nan 0.000 0.480 69 L N 0.245 121.169 121.223 -0.498 0.000 2.127 69 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 69 L C 2.145 178.693 176.870 -0.537 0.000 1.089 69 L CA 2.293 56.739 54.840 -0.658 0.000 0.757 69 L CB -1.297 40.264 42.059 -0.830 0.000 0.899 69 L HN 0.195 nan 8.230 nan 0.000 0.434 70 T N -0.526 113.785 114.554 -0.406 0.000 2.737 70 T HA -0.222 4.127 4.350 -0.001 0.000 0.265 70 T C 1.855 176.369 174.700 -0.309 0.000 1.038 70 T CA 1.840 63.760 62.100 -0.300 0.000 1.144 70 T CB -0.247 68.493 68.868 -0.213 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.434 71 M N 0.146 119.541 119.600 -0.342 0.000 2.159 71 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 71 M C 1.918 177.978 176.300 -0.400 0.000 1.063 71 M CA 1.540 56.646 55.300 -0.324 0.000 1.110 71 M CB -0.183 32.219 32.600 -0.329 0.000 1.374 71 M HN 0.127 nan 8.290 nan 0.000 0.411 72 M N 0.530 119.765 119.600 -0.608 0.000 2.123 72 M HA -0.007 4.473 4.480 -0.001 0.000 0.263 72 M C 2.336 178.304 176.300 -0.553 0.000 1.069 72 M CA 1.710 56.604 55.300 -0.676 0.000 1.133 72 M CB -1.692 30.240 32.600 -1.114 0.000 1.356 72 M HN 0.461 nan 8.290 nan 0.000 0.415 73 A N -0.334 122.155 122.820 -0.552 0.000 2.239 73 A HA -0.019 4.301 4.320 -0.001 0.000 0.209 73 A C 1.205 178.666 177.584 -0.205 0.000 1.171 73 A CA 0.026 51.857 52.037 -0.343 0.000 0.768 73 A CB -0.674 18.148 19.000 -0.297 0.000 0.790 73 A HN 0.341 nan 8.150 nan 0.000 0.478 74 R N 1.389 121.762 120.500 -0.210 0.000 2.638 74 R HA 0.098 4.438 4.340 -0.001 0.000 0.268 74 R C 0.291 176.535 176.300 -0.094 0.000 1.006 74 R CA 0.545 56.561 56.100 -0.140 0.000 1.088 74 R CB 0.300 30.516 30.300 -0.139 0.000 0.950 74 R HN 0.541 nan 8.270 nan 0.000 0.419 75 K N 3.878 124.237 120.400 -0.068 0.000 2.172 75 K HA 0.349 4.668 4.320 -0.001 0.000 0.276 75 K C -0.520 176.059 176.600 -0.034 0.000 1.013 75 K CA -0.291 55.970 56.287 -0.043 0.000 0.913 75 K CB 1.369 33.848 32.500 -0.035 0.000 1.055 75 K HN 0.340 nan 8.250 nan 0.000 0.461 76 M N 1.521 121.108 119.600 -0.021 0.000 2.644 76 M HA 0.347 4.827 4.480 -0.001 0.000 0.304 76 M C -0.228 176.069 176.300 -0.004 0.000 1.215 76 M CA -1.010 54.282 55.300 -0.013 0.000 0.871 76 M CB 2.170 34.766 32.600 -0.007 0.000 1.740 76 M HN 0.798 nan 8.290 nan 0.000 0.464 77 K N 0.963 121.362 120.400 -0.001 0.000 2.436 77 K HA 0.058 4.378 4.320 -0.001 0.000 0.275 77 K C 0.621 177.227 176.600 0.009 0.000 0.999 77 K CA 0.297 56.586 56.287 0.003 0.000 0.980 77 K CB -0.527 nan 32.500 nan 0.000 0.919 77 K HN 0.890 nan 8.250 nan 0.000 0.484 78 D N 1.140 121.545 120.400 0.009 0.000 2.172 78 D HA -0.268 4.371 4.640 -0.001 0.000 0.196 78 D C 1.583 177.896 176.300 0.022 0.000 0.999 78 D CA 2.271 56.280 54.000 0.014 0.000 0.856 78 D CB -0.879 39.927 40.800 0.011 0.000 0.934 78 D HN 0.727 nan 8.370 nan 0.000 0.453 79 T N -0.490 114.075 114.554 0.019 0.000 2.674 79 T HA -0.193 4.157 4.350 -0.001 0.000 0.265 79 T C 1.644 176.362 174.700 0.031 0.000 1.039 79 T CA 1.514 63.627 62.100 0.023 0.000 1.150 79 T CB -0.498 68.379 68.868 0.016 0.000 0.864 79 T HN -0.102 nan 8.240 nan 0.000 0.427 80 D N 1.502 121.917 120.400 0.025 0.000 2.133 80 D HA -0.080 4.559 4.640 -0.001 0.000 0.195 80 D C 2.535 178.862 176.300 0.044 0.000 0.997 80 D CA 1.430 55.447 54.000 0.029 0.000 0.840 80 D CB -0.587 40.223 40.800 0.017 0.000 0.947 80 D HN 0.435 nan 8.370 nan 0.000 0.452 81 S N 0.398 116.124 115.700 0.043 0.000 2.354 81 S HA -0.162 4.308 4.470 -0.001 0.000 0.219 81 S C 1.792 176.442 174.600 0.084 0.000 1.035 81 S CA 0.903 59.136 58.200 0.056 0.000 1.037 81 S CB -0.225 63.000 63.200 0.042 0.000 0.956 81 S HN 0.244 nan 8.310 nan 0.000 0.428 82 E N 0.744 120.992 120.200 0.081 0.000 2.114 82 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 82 E C 2.133 178.813 176.600 0.134 0.000 1.008 82 E CA 1.254 57.724 56.400 0.117 0.000 0.810 82 E CB -0.292 29.464 29.700 0.093 0.000 0.739 82 E HN 0.381 nan 8.360 nan 0.000 0.456 83 E N 0.634 120.889 120.200 0.092 0.000 2.077 83 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 83 E C 1.921 178.590 176.600 0.115 0.000 0.989 83 E CA 1.233 57.683 56.400 0.084 0.000 0.800 83 E CB -0.084 29.649 29.700 0.055 0.000 0.746 83 E HN 0.307 nan 8.360 nan 0.000 0.452 84 E N 0.045 120.315 120.200 0.117 0.000 2.017 84 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 84 E C 2.094 178.820 176.600 0.210 0.000 0.997 84 E CA 1.489 57.973 56.400 0.139 0.000 0.804 84 E CB -0.203 29.565 29.700 0.114 0.000 0.757 84 E HN 0.282 nan 8.360 nan 0.000 0.448 85 I N 0.552 121.263 120.570 0.235 0.000 2.208 85 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 85 I C 2.902 179.294 176.117 0.459 0.000 1.097 85 I CA 1.301 62.812 61.300 0.352 0.000 1.363 85 I CB -0.390 37.769 38.000 0.265 0.000 1.051 85 I HN 0.141 nan 8.210 nan 0.000 0.413 86 R N 1.012 121.745 120.500 0.387 0.000 2.105 86 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 86 R C 2.156 178.610 176.300 0.258 0.000 1.135 86 R CA 1.440 57.737 56.100 0.328 0.000 0.967 86 R CB -0.024 30.341 30.300 0.109 0.000 0.861 86 R HN 0.300 nan 8.270 nan 0.000 0.442 87 E N -0.055 120.271 120.200 0.210 0.000 2.158 87 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 87 E C 1.853 178.571 176.600 0.196 0.000 0.982 87 E CA 1.046 57.543 56.400 0.162 0.000 0.823 87 E CB -0.076 29.698 29.700 0.125 0.000 0.766 87 E HN 0.477 nan 8.360 nan 0.000 0.468 88 A N 0.845 123.838 122.820 0.288 0.000 1.933 88 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 88 A C 2.039 179.810 177.584 0.313 0.000 1.175 88 A CA 1.017 53.282 52.037 0.381 0.000 0.628 88 A CB -0.747 18.598 19.000 0.576 0.000 0.814 88 A HN 0.264 nan 8.150 nan 0.000 0.444 89 F N 1.024 120.939 119.950 -0.057 0.000 2.075 89 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 89 F C 2.408 178.142 175.800 -0.111 0.000 1.113 89 F CA 1.886 59.614 58.000 -0.452 0.000 1.218 89 F CB -0.151 38.712 39.000 -0.229 0.000 0.984 89 F HN 0.088 nan 8.300 nan 0.000 0.472 90 R N 0.160 120.692 120.500 0.054 0.000 2.170 90 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 90 R C 2.117 178.351 176.300 -0.111 0.000 1.145 90 R CA 1.463 57.542 56.100 -0.034 0.000 0.984 90 R CB -1.285 29.043 30.300 0.046 0.000 0.869 90 R HN 0.329 nan 8.270 nan 0.000 0.455 91 V N 0.157 120.027 119.914 -0.073 0.000 2.453 91 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 91 V C 1.946 177.873 176.094 -0.278 0.000 1.048 91 V CA 1.571 63.772 62.300 -0.164 0.000 1.049 91 V CB -0.521 31.201 31.823 -0.170 0.000 0.672 91 V HN 0.102 nan 8.190 nan 0.000 0.457 92 F N 0.107 119.856 119.950 -0.335 0.000 2.149 92 F HA 0.024 4.550 4.527 -0.001 0.000 0.294 92 F C 1.516 177.097 175.800 -0.366 0.000 1.095 92 F CA 1.138 58.943 58.000 -0.325 0.000 1.276 92 F CB -0.114 38.657 39.000 -0.381 0.000 1.023 92 F HN 0.109 nan 8.300 nan 0.000 0.480 93 D N 1.108 121.285 120.400 -0.371 0.000 2.671 93 D HA -0.023 4.616 4.640 -0.001 0.000 0.228 93 D C 1.578 177.770 176.300 -0.180 0.000 1.102 93 D CA 0.148 53.933 54.000 -0.360 0.000 1.044 93 D CB -0.033 40.348 40.800 -0.698 0.000 1.113 93 D HN -0.136 nan 8.370 nan 0.000 0.480 94 K N 1.274 121.604 120.400 -0.117 0.000 2.074 94 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 94 K C 0.935 177.514 176.600 -0.035 0.000 1.048 94 K CA 1.538 57.774 56.287 -0.084 0.000 0.926 94 K CB 0.022 32.482 32.500 -0.067 0.000 0.713 94 K HN 0.497 nan 8.250 nan 0.000 0.444 95 D N -1.506 118.890 120.400 -0.006 0.000 2.355 95 D HA -0.010 4.630 4.640 -0.001 0.000 0.218 95 D C 1.113 177.425 176.300 0.021 0.000 1.004 95 D CA 0.958 54.968 54.000 0.016 0.000 0.880 95 D CB -0.348 40.472 40.800 0.034 0.000 0.911 95 D HN 0.317 nan 8.370 nan 0.000 0.528 96 G N 2.001 110.805 108.800 0.008 0.000 2.187 96 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.261 96 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.261 96 G C 0.845 175.792 174.900 0.078 0.000 1.000 96 G CA 0.635 45.754 45.100 0.032 0.000 0.718 96 G HN 0.602 nan 8.290 nan 0.000 0.519 97 N N 0.531 119.295 118.700 0.108 0.000 2.571 97 N HA 0.245 4.984 4.740 -0.001 0.000 0.189 97 N C 1.712 177.375 175.510 0.256 0.000 1.154 97 N CA 1.268 54.420 53.050 0.170 0.000 0.907 97 N CB -0.433 38.161 38.487 0.178 0.000 0.977 97 N HN 1.681 nan 8.380 nan 0.000 0.449 98 G N -1.239 107.682 108.800 0.203 0.000 2.175 98 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 98 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 98 G C -0.636 174.279 174.900 0.025 0.000 0.982 98 G CA 0.348 45.526 45.100 0.130 0.000 0.641 98 G HN 0.426 nan 8.290 nan 0.000 0.527 99 Y N -0.484 119.936 120.300 0.201 0.000 2.457 99 Y HA 0.671 5.221 4.550 -0.001 0.000 0.343 99 Y C 0.407 176.348 175.900 0.069 0.000 0.994 99 Y CA -1.301 56.904 58.100 0.176 0.000 1.031 99 Y CB 1.430 39.959 38.460 0.116 0.000 1.246 99 Y HN 0.089 nan 8.280 nan 0.000 0.449 100 I N 3.328 124.016 120.570 0.196 0.000 2.304 100 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 100 I C 0.260 176.458 176.117 0.134 0.000 1.018 100 I CA -0.302 61.050 61.300 0.085 0.000 1.260 100 I CB 0.886 38.908 38.000 0.037 0.000 1.390 100 I HN 0.693 nan 8.210 nan 0.000 0.475 101 S N 4.883 120.647 115.700 0.107 0.000 2.707 101 S HA 0.520 4.990 4.470 -0.001 0.000 0.276 101 S C 1.153 175.805 174.600 0.086 0.000 1.179 101 S CA -0.227 58.027 58.200 0.091 0.000 0.992 101 S CB 1.766 65.006 63.200 0.067 0.000 1.030 101 S HN 0.671 nan 8.310 nan 0.000 0.554 102 A N 0.457 123.318 122.820 0.069 0.000 2.121 102 A HA 0.254 4.573 4.320 -0.001 0.000 0.218 102 A C 2.171 179.792 177.584 0.062 0.000 1.154 102 A CA 1.444 53.520 52.037 0.066 0.000 0.679 102 A CB -1.457 17.572 19.000 0.048 0.000 0.795 102 A HN 1.229 nan 8.150 nan 0.000 0.458 103 A N 0.018 122.871 122.820 0.055 0.000 1.898 103 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 103 A C 1.902 179.535 177.584 0.081 0.000 1.183 103 A CA 1.322 53.386 52.037 0.044 0.000 0.622 103 A CB -0.357 18.659 19.000 0.026 0.000 0.824 103 A HN 0.589 nan 8.150 nan 0.000 0.444 104 E N -0.491 119.770 120.200 0.102 0.000 2.072 104 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 104 E C 1.923 178.611 176.600 0.147 0.000 0.982 104 E CA 1.077 57.556 56.400 0.132 0.000 0.803 104 E CB -0.258 29.491 29.700 0.081 0.000 0.755 104 E HN 0.468 nan 8.360 nan 0.000 0.453 105 L N 1.581 122.902 121.223 0.163 0.000 2.083 105 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 105 L C 2.341 179.299 176.870 0.147 0.000 1.083 105 L CA 1.728 56.697 54.840 0.215 0.000 0.752 105 L CB -0.393 41.787 42.059 0.201 0.000 0.899 105 L HN -0.105 nan 8.230 nan 0.000 0.433 106 R N -1.237 119.331 120.500 0.113 0.000 2.073 106 R HA -0.230 4.110 4.340 -0.001 0.000 0.234 106 R C 2.514 178.873 176.300 0.099 0.000 1.134 106 R CA 1.757 57.905 56.100 0.080 0.000 0.952 106 R CB -0.946 29.382 30.300 0.047 0.000 0.850 106 R HN 0.565 nan 8.270 nan 0.000 0.433 107 H N -0.051 119.013 119.070 -0.010 0.000 2.289 107 H HA -0.116 4.440 4.556 -0.001 0.000 0.294 107 H C 1.899 177.186 175.328 -0.069 0.000 1.095 107 H CA 2.203 58.229 56.048 -0.038 0.000 1.256 107 H CB -0.445 29.291 29.762 -0.043 0.000 1.359 107 H HN 0.111 nan 8.280 nan 0.000 0.487 108 V N 0.925 120.850 119.914 0.018 0.000 2.220 108 V HA -0.330 3.790 4.120 -0.001 0.000 0.246 108 V C 2.943 178.989 176.094 -0.079 0.000 1.049 108 V CA 2.270 64.476 62.300 -0.157 0.000 1.003 108 V CB -0.665 30.962 31.823 -0.327 0.000 0.634 108 V HN 0.371 nan 8.190 nan 0.000 0.444 109 M N 0.523 120.122 119.600 -0.002 0.000 2.073 109 M HA -0.217 4.263 4.480 -0.001 0.000 0.258 109 M C 2.436 178.734 176.300 -0.003 0.000 1.070 109 M CA 2.677 57.985 55.300 0.012 0.000 1.103 109 M CB -1.062 31.568 32.600 0.051 0.000 1.321 109 M HN 0.694 nan 8.290 nan 0.000 0.405 110 T N -1.990 112.572 114.554 0.014 0.000 2.746 110 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 110 T C 1.410 176.105 174.700 -0.008 0.000 1.039 110 T CA 1.906 64.009 62.100 0.005 0.000 1.142 110 T CB -0.971 67.904 68.868 0.012 0.000 0.866 110 T HN 0.484 nan 8.240 nan 0.000 0.444 111 N N 0.433 119.132 118.700 -0.001 0.000 2.289 111 N HA 0.015 4.754 4.740 -0.001 0.000 0.184 111 N C 0.937 176.397 175.510 -0.083 0.000 1.016 111 N CA 0.445 53.476 53.050 -0.031 0.000 0.872 111 N CB -0.171 38.290 38.487 -0.043 0.000 0.973 111 N HN 0.170 nan 8.380 nan 0.000 0.433 112 L N -0.206 120.960 121.223 -0.096 0.000 2.612 112 L HA 0.187 4.526 4.340 -0.001 0.000 0.230 112 L C 1.461 178.268 176.870 -0.105 0.000 1.140 112 L CA 0.511 55.272 54.840 -0.133 0.000 0.896 112 L CB -0.412 41.568 42.059 -0.131 0.000 1.065 112 L HN 0.240 nan 8.230 nan 0.000 0.447 113 G N -0.225 108.532 108.800 -0.071 0.000 2.179 113 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 113 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 113 G C 0.426 175.303 174.900 -0.038 0.000 0.977 113 G CA 0.382 45.449 45.100 -0.055 0.000 0.641 113 G HN 0.566 nan 8.290 nan 0.000 0.533 114 E N 0.397 120.578 120.200 -0.031 0.000 2.026 114 E HA 0.617 4.967 4.350 -0.001 0.000 0.253 114 E C 0.300 176.898 176.600 -0.003 0.000 1.056 114 E CA 0.005 56.397 56.400 -0.013 0.000 0.927 114 E CB 0.334 30.032 29.700 -0.003 0.000 1.172 114 E HN 0.633 nan 8.360 nan 0.000 0.445 115 K N 3.787 124.184 120.400 -0.005 0.000 2.144 115 K HA 0.695 5.014 4.320 -0.001 0.000 0.270 115 K C -0.130 176.473 176.600 0.004 0.000 1.005 115 K CA -0.446 55.841 56.287 -0.000 0.000 0.932 115 K CB 0.702 33.198 32.500 -0.006 0.000 1.021 115 K HN 0.618 nan 8.250 nan 0.000 0.462 116 L N -2.281 118.946 121.223 0.008 0.000 2.838 116 L HA 0.664 5.004 4.340 -0.001 0.000 0.266 116 L C -0.010 176.866 176.870 0.010 0.000 1.040 116 L CA -0.952 53.893 54.840 0.009 0.000 0.906 116 L CB 1.488 43.556 42.059 0.015 0.000 1.501 116 L HN 0.638 nan 8.230 nan 0.000 0.407 117 T N -0.138 114.421 114.554 0.009 0.000 2.940 117 T HA 0.019 4.369 4.350 -0.001 0.000 0.309 117 T C 0.797 175.504 174.700 0.012 0.000 1.056 117 T CA 0.435 62.540 62.100 0.008 0.000 1.137 117 T CB 0.269 69.141 68.868 0.007 0.000 0.976 117 T HN 0.769 nan 8.240 nan 0.000 0.547 118 D N 2.610 123.016 120.400 0.010 0.000 2.133 118 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 118 D C 1.881 178.191 176.300 0.016 0.000 0.997 118 D CA 1.834 55.842 54.000 0.013 0.000 0.840 118 D CB -0.165 40.640 40.800 0.009 0.000 0.947 118 D HN 0.925 nan 8.370 nan 0.000 0.452 119 E N 1.075 121.283 120.200 0.013 0.000 2.097 119 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 119 E C 1.873 178.483 176.600 0.016 0.000 1.000 119 E CA 1.805 58.213 56.400 0.013 0.000 0.804 119 E CB -0.202 29.504 29.700 0.010 0.000 0.740 119 E HN 0.261 nan 8.360 nan 0.000 0.454 120 E N -0.299 119.912 120.200 0.017 0.000 2.107 120 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 120 E C 1.966 178.583 176.600 0.029 0.000 0.982 120 E CA 1.264 57.676 56.400 0.021 0.000 0.809 120 E CB -0.038 29.674 29.700 0.019 0.000 0.756 120 E HN 0.227 nan 8.360 nan 0.000 0.459 121 V N 1.475 121.408 119.914 0.032 0.000 2.343 121 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 121 V C 1.682 177.802 176.094 0.043 0.000 1.051 121 V CA 2.155 64.481 62.300 0.043 0.000 1.036 121 V CB -0.520 31.329 31.823 0.043 0.000 0.654 121 V HN 0.331 nan 8.190 nan 0.000 0.451 122 D N -0.444 119.976 120.400 0.033 0.000 2.097 122 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 122 D C 2.149 178.466 176.300 0.029 0.000 0.984 122 D CA 1.443 55.462 54.000 0.031 0.000 0.826 122 D CB -0.257 40.557 40.800 0.023 0.000 0.973 122 D HN 0.597 nan 8.370 nan 0.000 0.460 123 E N 0.300 120.515 120.200 0.025 0.000 2.049 123 E HA -0.227 4.123 4.350 -0.001 0.000 0.198 123 E C 2.096 178.710 176.600 0.024 0.000 1.007 123 E CA 1.176 57.588 56.400 0.021 0.000 0.809 123 E CB -0.096 29.614 29.700 0.017 0.000 0.749 123 E HN 0.216 nan 8.360 nan 0.000 0.450 124 M N 0.249 119.867 119.600 0.031 0.000 2.080 124 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 124 M C 2.329 178.652 176.300 0.038 0.000 1.068 124 M CA 1.152 56.472 55.300 0.034 0.000 1.109 124 M CB -0.260 32.370 32.600 0.049 0.000 1.342 124 M HN 0.227 nan 8.290 nan 0.000 0.405 125 I N 0.278 120.877 120.570 0.047 0.000 2.208 125 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 125 I C 2.548 178.691 176.117 0.042 0.000 1.097 125 I CA 1.562 62.894 61.300 0.054 0.000 1.363 125 I CB -1.254 36.781 38.000 0.059 0.000 1.051 125 I HN 0.331 nan 8.210 nan 0.000 0.413 126 R N 1.823 122.342 120.500 0.032 0.000 2.083 126 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 126 R C 2.011 178.322 176.300 0.019 0.000 1.137 126 R CA 1.832 57.947 56.100 0.025 0.000 0.951 126 R CB -0.721 29.590 30.300 0.019 0.000 0.851 126 R HN 0.409 nan 8.270 nan 0.000 0.434 127 E N -0.339 119.870 120.200 0.014 0.000 2.070 127 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 127 E C 1.747 178.346 176.600 -0.001 0.000 1.004 127 E CA 1.627 58.029 56.400 0.004 0.000 0.805 127 E CB -0.229 29.470 29.700 -0.001 0.000 0.744 127 E HN 0.560 nan 8.360 nan 0.000 0.451 128 A N 0.817 123.641 122.820 0.006 0.000 2.178 128 A HA -0.041 4.279 4.320 -0.001 0.000 0.211 128 A C 0.598 178.196 177.584 0.023 0.000 1.157 128 A CA 0.079 52.118 52.037 0.003 0.000 0.780 128 A CB 0.243 19.248 19.000 0.008 0.000 0.828 128 A HN 0.013 nan 8.150 nan 0.000 0.476 129 D N -0.063 120.357 120.400 0.033 0.000 2.402 129 D HA 0.359 4.998 4.640 -0.001 0.000 0.235 129 D C 0.805 177.125 176.300 0.032 0.000 1.226 129 D CA -0.168 53.859 54.000 0.045 0.000 0.918 129 D CB 0.173 41.004 40.800 0.051 0.000 1.043 129 D HN 0.159 nan 8.370 nan 0.000 0.506 130 I N 2.188 122.776 120.570 0.030 0.000 2.233 130 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 130 I C 1.690 177.824 176.117 0.028 0.000 1.093 130 I CA 1.040 62.352 61.300 0.020 0.000 1.380 130 I CB -0.185 37.822 38.000 0.012 0.000 1.067 130 I HN 0.394 nan 8.210 nan 0.000 0.413 131 D N 0.160 120.586 120.400 0.043 0.000 2.352 131 D HA 0.121 4.761 4.640 -0.001 0.000 0.236 131 D C 1.667 177.993 176.300 0.045 0.000 1.148 131 D CA 0.498 54.526 54.000 0.046 0.000 0.844 131 D CB -0.689 40.148 40.800 0.062 0.000 0.933 131 D HN 0.334 nan 8.370 nan 0.000 0.507 132 G N 1.896 110.719 108.800 0.039 0.000 2.219 132 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.271 132 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.271 132 G C 0.776 175.696 174.900 0.034 0.000 0.991 132 G CA 0.819 45.939 45.100 0.033 0.000 0.685 132 G HN 0.615 nan 8.290 nan 0.000 0.531 133 D N 0.323 120.751 120.400 0.047 0.000 2.352 133 D HA 0.243 4.882 4.640 -0.001 0.000 0.232 133 D C 1.778 178.099 176.300 0.035 0.000 1.055 133 D CA 0.747 54.770 54.000 0.038 0.000 0.891 133 D CB -0.819 40.012 40.800 0.051 0.000 0.897 133 D HN 1.465 nan 8.370 nan 0.000 0.529 134 G N 0.173 108.999 108.800 0.044 0.000 2.175 134 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.265 134 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.265 134 G C 0.074 175.013 174.900 0.065 0.000 0.979 134 G CA 0.624 45.751 45.100 0.044 0.000 0.663 134 G HN 0.543 nan 8.290 nan 0.000 0.533 135 Q N -1.431 118.430 119.800 0.101 0.000 2.456 135 Q HA 0.624 4.963 4.340 -0.001 0.000 0.283 135 Q C -0.884 175.238 176.000 0.203 0.000 1.084 135 Q CA -1.032 54.864 55.803 0.156 0.000 0.801 135 Q CB 2.989 31.840 28.738 0.190 0.000 1.434 135 Q HN 0.166 nan 8.270 nan 0.000 0.419 136 V N 3.101 123.144 119.914 0.214 0.000 2.328 136 V HA 0.220 4.339 4.120 -0.001 0.000 0.278 136 V C -0.059 176.204 176.094 0.281 0.000 1.021 136 V CA -0.722 61.706 62.300 0.213 0.000 0.838 136 V CB 0.529 32.464 31.823 0.186 0.000 0.999 136 V HN 0.742 nan 8.190 nan 0.000 0.447 137 N N 3.792 122.619 118.700 0.211 0.000 2.476 137 N HA 0.128 4.868 4.740 -0.001 0.000 0.287 137 N C 0.939 176.509 175.510 0.101 0.000 1.262 137 N CA -0.557 52.550 53.050 0.095 0.000 0.980 137 N CB 0.474 38.874 38.487 -0.146 0.000 1.163 137 N HN 0.365 nan 8.380 nan 0.000 0.592 138 Y N 0.352 120.409 120.300 -0.405 0.000 2.070 138 Y HA -0.200 4.349 4.550 -0.001 0.000 0.280 138 Y C 1.887 177.657 175.900 -0.217 0.000 1.148 138 Y CA 2.413 60.099 58.100 -0.690 0.000 1.125 138 Y CB -0.551 37.404 38.460 -0.840 0.000 0.975 138 Y HN 0.699 nan 8.280 nan 0.000 0.492 139 E N 0.162 120.250 120.200 -0.186 0.000 2.147 139 E HA -0.253 4.097 4.350 -0.001 0.000 0.199 139 E C 1.991 178.500 176.600 -0.153 0.000 1.005 139 E CA 2.059 58.351 56.400 -0.180 0.000 0.810 139 E CB -0.255 29.407 29.700 -0.064 0.000 0.736 139 E HN 0.653 nan 8.360 nan 0.000 0.460 140 E N -0.484 119.675 120.200 -0.068 0.000 2.158 140 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 140 E C 1.718 178.299 176.600 -0.031 0.000 0.982 140 E CA 0.475 56.859 56.400 -0.027 0.000 0.823 140 E CB -0.132 29.591 29.700 0.039 0.000 0.766 140 E HN 0.250 nan 8.360 nan 0.000 0.468 141 F N 1.076 120.934 119.950 -0.154 0.000 2.113 141 F HA -0.213 4.314 4.527 -0.001 0.000 0.297 141 F C 2.113 177.771 175.800 -0.237 0.000 1.103 141 F CA 0.984 58.891 58.000 -0.154 0.000 1.248 141 F CB -0.110 38.895 39.000 0.009 0.000 0.999 141 F HN -0.210 nan 8.300 nan 0.000 0.475 142 V N 0.350 120.077 119.914 -0.312 0.000 2.255 142 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 142 V C 2.222 178.141 176.094 -0.292 0.000 1.051 142 V CA 2.330 64.406 62.300 -0.375 0.000 1.018 142 V CB -0.767 30.779 31.823 -0.461 0.000 0.641 142 V HN 0.334 nan 8.190 nan 0.000 0.445 143 Q N -1.584 118.082 119.800 -0.224 0.000 2.439 143 Q HA -0.145 4.194 4.340 -0.001 0.000 0.211 143 Q C 1.799 177.693 176.000 -0.176 0.000 0.978 143 Q CA 1.345 57.051 55.803 -0.162 0.000 0.897 143 Q CB -0.210 28.460 28.738 -0.113 0.000 0.956 143 Q HN 0.596 nan 8.270 nan 0.000 0.483 144 M N -1.776 117.671 119.600 -0.255 0.000 2.516 144 M HA 0.159 4.639 4.480 -0.001 0.000 0.259 144 M C 0.852 176.962 176.300 -0.316 0.000 1.146 144 M CA 0.855 55.997 55.300 -0.262 0.000 1.122 144 M CB 0.458 32.889 32.600 -0.281 0.000 1.341 144 M HN 0.121 nan 8.290 nan 0.000 0.478 145 M N -0.386 118.967 119.600 -0.411 0.000 2.509 145 M HA 0.176 4.656 4.480 -0.001 0.000 0.250 145 M C 0.659 176.851 176.300 -0.180 0.000 1.132 145 M CA 0.356 55.450 55.300 -0.343 0.000 1.080 145 M CB -0.163 32.161 32.600 -0.461 0.000 1.408 145 M HN 0.344 nan 8.290 nan 0.000 0.484 146 T N 0.000 114.457 114.554 -0.161 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 146 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 146 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658