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 2nnn_1_B DATA FIRST_RESID 7 DATA SEQUENCE YRLDDQIGFI LRQANQRYAA LFANGIGNGL TPTQWAALVR LGETGPCPQN DATA SEQUENCE QLGRLTAXDA ATIKGVVERL DKRGLIQRSA DPDDGRRLLV SLSPAGRAEL DATA SEQUENCE EAGLAAAREI NRQALAPLSL QEQETLRGLL ARLI 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 7 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 7 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 8 R N 1.650 122.153 120.500 0.005 0.000 2.407 8 R HA 0.803 5.144 4.340 0.000 0.000 0.303 8 R C 0.847 177.155 176.300 0.014 0.000 0.981 8 R CA 0.039 56.143 56.100 0.007 0.000 0.905 8 R CB 1.481 31.793 30.300 0.021 0.000 1.099 8 R HN 1.563 nan 8.270 nan 0.000 0.459 9 L N 1.005 122.219 121.223 -0.015 0.000 2.046 9 L HA -0.108 4.232 4.340 0.000 0.000 0.208 9 L C 1.339 178.282 176.870 0.123 0.000 1.077 9 L CA 2.163 56.970 54.840 -0.054 0.000 0.747 9 L CB -0.014 41.895 42.059 -0.250 0.000 0.896 9 L HN 0.866 nan 8.230 nan 0.000 0.432 10 D N -0.486 120.034 120.400 0.200 0.000 2.350 10 D HA -0.145 4.495 4.640 0.000 0.000 0.216 10 D C 0.921 177.333 176.300 0.187 0.000 0.968 10 D CA 0.999 55.192 54.000 0.322 0.000 0.894 10 D CB 0.039 40.966 40.800 0.213 0.000 0.909 10 D HN 0.525 nan 8.370 nan 0.000 0.520 11 D N 0.417 120.893 120.400 0.127 0.000 2.346 11 D HA -0.024 4.616 4.640 0.000 0.000 0.206 11 D C 0.702 177.052 176.300 0.084 0.000 1.001 11 D CA 0.358 54.407 54.000 0.081 0.000 0.871 11 D CB 0.294 41.125 40.800 0.052 0.000 0.943 11 D HN 0.119 nan 8.370 nan 0.000 0.518 12 Q N 0.968 120.838 119.800 0.117 0.000 2.296 12 Q HA 0.082 4.422 4.340 0.000 0.000 0.262 12 Q C 1.194 177.263 176.000 0.114 0.000 0.981 12 Q CA -0.206 55.657 55.803 0.101 0.000 0.905 12 Q CB 1.919 30.713 28.738 0.092 0.000 1.186 12 Q HN 0.115 nan 8.270 nan 0.000 0.399 13 I N 2.858 123.470 120.570 0.070 0.000 2.454 13 I HA -0.175 3.995 4.170 0.000 0.000 0.254 13 I C 1.734 177.889 176.117 0.063 0.000 1.156 13 I CA 1.668 62.999 61.300 0.052 0.000 1.433 13 I CB -0.282 37.736 38.000 0.030 0.000 1.082 13 I HN 0.796 nan 8.210 nan 0.000 0.432 14 G N -0.171 108.679 108.800 0.082 0.000 2.421 14 G HA2 -0.326 3.635 3.960 0.000 0.000 0.216 14 G HA3 -0.326 3.635 3.960 0.000 0.000 0.216 14 G C 1.632 176.627 174.900 0.158 0.000 1.171 14 G CA 0.817 45.973 45.100 0.093 0.000 0.775 14 G HN 0.410 nan 8.290 nan 0.000 0.543 15 F N 1.690 121.642 119.950 0.003 0.000 2.102 15 F HA 0.018 4.545 4.527 0.000 0.000 0.298 15 F C 2.551 178.355 175.800 0.007 0.000 1.105 15 F CA 0.693 58.696 58.000 0.005 0.000 1.239 15 F CB -0.549 38.454 39.000 0.005 0.000 0.991 15 F HN 0.109 nan 8.300 nan 0.000 0.474 16 I N -0.145 120.401 120.570 -0.040 0.000 2.163 16 I HA -0.369 3.801 4.170 0.000 0.000 0.243 16 I C 2.506 178.567 176.117 -0.093 0.000 1.085 16 I CA 1.474 62.693 61.300 -0.136 0.000 1.347 16 I CB -0.695 37.275 38.000 -0.050 0.000 1.044 16 I HN 0.153 nan 8.210 nan 0.000 0.408 17 L N 0.179 121.386 121.223 -0.027 0.000 2.042 17 L HA -0.236 4.104 4.340 0.000 0.000 0.210 17 L C 2.799 179.657 176.870 -0.019 0.000 1.076 17 L CA 1.433 56.262 54.840 -0.018 0.000 0.749 17 L CB -0.566 41.494 42.059 0.001 0.000 0.893 17 L HN 0.232 nan 8.230 nan 0.000 0.432 18 R N -0.069 120.431 120.500 -0.001 0.000 2.081 18 R HA -0.192 4.148 4.340 0.000 0.000 0.235 18 R C 2.291 178.574 176.300 -0.027 0.000 1.131 18 R CA 1.526 57.633 56.100 0.013 0.000 0.960 18 R CB -0.064 30.284 30.300 0.080 0.000 0.856 18 R HN 0.433 nan 8.270 nan 0.000 0.436 19 Q N -0.482 119.249 119.800 -0.115 0.000 2.083 19 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 19 Q C 2.181 178.138 176.000 -0.072 0.000 0.969 19 Q CA 1.352 57.069 55.803 -0.144 0.000 0.838 19 Q CB -0.051 28.499 28.738 -0.312 0.000 0.900 19 Q HN 0.439 nan 8.270 nan 0.000 0.436 20 A N 1.543 124.326 122.820 -0.061 0.000 1.908 20 A HA -0.244 4.076 4.320 0.000 0.000 0.218 20 A C 1.868 179.475 177.584 0.038 0.000 1.181 20 A CA 1.581 53.611 52.037 -0.011 0.000 0.627 20 A CB -0.770 18.218 19.000 -0.019 0.000 0.818 20 A HN 0.378 nan 8.150 nan 0.000 0.445 21 N N -0.789 117.924 118.700 0.022 0.000 2.120 21 N HA -0.193 4.547 4.740 0.000 0.000 0.188 21 N C 2.015 177.575 175.510 0.084 0.000 1.024 21 N CA 1.628 54.708 53.050 0.050 0.000 0.852 21 N CB -0.121 38.375 38.487 0.015 0.000 1.003 21 N HN 0.661 nan 8.380 nan 0.000 0.424 22 Q N 0.347 120.175 119.800 0.046 0.000 2.119 22 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 22 Q C 2.185 178.213 176.000 0.047 0.000 0.972 22 Q CA 1.061 56.889 55.803 0.042 0.000 0.847 22 Q CB -0.074 28.677 28.738 0.021 0.000 0.903 22 Q HN 0.307 nan 8.270 nan 0.000 0.433 23 R N -0.178 120.348 120.500 0.043 0.000 2.073 23 R HA -0.225 4.115 4.340 0.000 0.000 0.234 23 R C 2.130 178.468 176.300 0.062 0.000 1.134 23 R CA 1.502 57.624 56.100 0.038 0.000 0.952 23 R CB -0.434 29.884 30.300 0.029 0.000 0.850 23 R HN 0.274 nan 8.270 nan 0.000 0.433 24 Y N 0.757 121.064 120.300 0.011 0.000 2.128 24 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 24 Y C 2.197 178.137 175.900 0.065 0.000 1.154 24 Y CA 1.953 60.075 58.100 0.037 0.000 1.149 24 Y CB -0.523 37.951 38.460 0.024 0.000 0.976 24 Y HN 0.262 nan 8.280 nan 0.000 0.505 25 A N 0.309 123.215 122.820 0.143 0.000 1.948 25 A HA -0.219 4.101 4.320 0.000 0.000 0.220 25 A C 2.396 179.995 177.584 0.025 0.000 1.177 25 A CA 2.177 54.260 52.037 0.077 0.000 0.636 25 A CB -1.511 17.532 19.000 0.071 0.000 0.815 25 A HN 0.629 nan 8.150 nan 0.000 0.449 26 A N -0.341 122.479 122.820 -0.001 0.000 1.872 26 A HA 0.041 4.361 4.320 0.000 0.000 0.214 26 A C 2.153 179.700 177.584 -0.060 0.000 1.187 26 A CA 1.341 53.367 52.037 -0.018 0.000 0.614 26 A CB -0.593 18.398 19.000 -0.014 0.000 0.826 26 A HN 0.468 nan 8.150 nan 0.000 0.442 27 L N -2.109 119.046 121.223 -0.114 0.000 2.042 27 L HA -0.183 4.158 4.340 0.000 0.000 0.210 27 L C 2.505 179.243 176.870 -0.220 0.000 1.076 27 L CA 1.737 56.472 54.840 -0.175 0.000 0.749 27 L CB -0.596 41.330 42.059 -0.221 0.000 0.893 27 L HN 0.495 nan 8.230 nan 0.000 0.432 28 F N 0.652 120.351 119.950 -0.418 0.000 2.084 28 F HA -0.201 4.327 4.527 0.001 0.000 0.296 28 F C 2.546 178.215 175.800 -0.218 0.000 1.111 28 F CA 1.380 59.156 58.000 -0.373 0.000 1.224 28 F CB -0.167 38.596 39.000 -0.395 0.000 0.991 28 F HN -0.015 nan 8.300 nan 0.000 0.471 29 A N 0.425 123.309 122.820 0.107 0.000 1.908 29 A HA -0.247 4.074 4.320 0.000 0.000 0.218 29 A C 1.950 179.491 177.584 -0.072 0.000 1.181 29 A CA 2.080 54.143 52.037 0.043 0.000 0.627 29 A CB -0.944 18.087 19.000 0.052 0.000 0.818 29 A HN 0.511 nan 8.150 nan 0.000 0.445 30 N N -0.246 118.396 118.700 -0.097 0.000 2.244 30 N HA -0.066 4.675 4.740 0.000 0.000 0.183 30 N C 1.639 177.047 175.510 -0.169 0.000 1.016 30 N CA 1.521 54.504 53.050 -0.113 0.000 0.866 30 N CB -0.451 37.976 38.487 -0.099 0.000 0.980 30 N HN 0.503 nan 8.380 nan 0.000 0.430 31 G N -0.443 108.201 108.800 -0.260 0.000 2.784 31 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 31 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 31 G C 1.447 176.096 174.900 -0.419 0.000 1.120 31 G CA -0.164 44.748 45.100 -0.313 0.000 0.774 31 G HN 0.136 nan 8.290 nan 0.000 0.528 32 I N 1.373 121.587 120.570 -0.592 0.000 2.252 32 I HA 0.133 4.304 4.170 0.000 0.000 0.245 32 I C 2.296 178.166 176.117 -0.410 0.000 1.102 32 I CA 1.742 62.611 61.300 -0.717 0.000 1.385 32 I CB -0.103 37.266 38.000 -1.051 0.000 1.064 32 I HN 0.362 nan 8.210 nan 0.000 0.414 33 G N 0.220 108.859 108.800 -0.268 0.000 2.225 33 G HA2 -0.357 3.603 3.960 0.000 0.000 0.254 33 G HA3 -0.357 3.603 3.960 0.000 0.000 0.254 33 G C 0.669 175.504 174.900 -0.109 0.000 0.988 33 G CA 0.679 45.680 45.100 -0.165 0.000 0.625 33 G HN 0.605 nan 8.290 nan 0.000 0.527 34 N N -0.102 118.533 118.700 -0.108 0.000 2.177 34 N HA 0.439 5.180 4.740 0.000 0.000 0.218 34 N C 1.460 176.976 175.510 0.010 0.000 1.182 34 N CA 0.789 53.821 53.050 -0.030 0.000 0.882 34 N CB 0.083 38.575 38.487 0.007 0.000 1.052 34 N HN 1.544 nan 8.380 nan 0.000 0.519 35 G N 0.453 109.250 108.800 -0.005 0.000 2.225 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 35 G C -0.468 174.484 174.900 0.087 0.000 1.024 35 G CA 0.513 45.633 45.100 0.033 0.000 0.784 35 G HN 0.373 nan 8.290 nan 0.000 0.507 36 L N 0.929 122.235 121.223 0.138 0.000 2.343 36 L HA 0.552 4.892 4.340 0.000 0.000 0.275 36 L C 1.478 178.541 176.870 0.321 0.000 1.056 36 L CA -0.434 54.543 54.840 0.227 0.000 0.804 36 L CB 1.383 43.633 42.059 0.317 0.000 1.203 36 L HN 0.362 nan 8.230 nan 0.000 0.440 37 T N -1.071 113.609 114.554 0.209 0.000 2.813 37 T HA 0.153 4.503 4.350 0.000 0.000 0.297 37 T C -1.875 172.784 174.700 -0.068 0.000 1.036 37 T CA -1.414 60.748 62.100 0.103 0.000 1.044 37 T CB 0.919 69.810 68.868 0.037 0.000 0.993 37 T HN 0.350 nan 8.240 nan 0.000 0.535 38 P HA -0.175 nan 4.420 nan 0.000 0.216 38 P C 1.884 179.082 177.300 -0.169 0.000 1.157 38 P CA 2.034 64.663 63.100 -0.784 0.000 0.880 38 P CB -0.341 31.026 31.700 -0.556 0.000 0.791 39 T N -3.579 110.928 114.554 -0.077 0.000 2.851 39 T HA -0.118 4.233 4.350 0.000 0.000 0.262 39 T C 1.902 176.628 174.700 0.043 0.000 1.043 39 T CA 0.808 62.902 62.100 -0.009 0.000 1.140 39 T CB -1.094 67.764 68.868 -0.017 0.000 0.872 39 T HN 0.139 nan 8.240 nan 0.000 0.446 40 Q N -0.254 119.590 119.800 0.074 0.000 2.133 40 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 40 Q C 2.004 178.112 176.000 0.181 0.000 0.991 40 Q CA 1.894 57.767 55.803 0.117 0.000 0.867 40 Q CB -0.312 28.510 28.738 0.141 0.000 0.911 40 Q HN 0.749 nan 8.270 nan 0.000 0.417 41 W N 0.513 121.854 121.300 0.069 0.000 2.381 41 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 41 W C 2.025 178.592 176.519 0.080 0.000 1.205 41 W CA 1.381 58.805 57.345 0.132 0.000 1.285 41 W CB -0.149 29.506 29.460 0.325 0.000 1.133 41 W HN 0.191 nan 8.180 nan 0.000 0.521 42 A N 1.325 124.187 122.820 0.070 0.000 1.865 42 A HA -0.156 4.164 4.320 0.000 0.000 0.217 42 A C 2.174 179.691 177.584 -0.111 0.000 1.191 42 A CA 2.933 54.940 52.037 -0.049 0.000 0.623 42 A CB -1.463 17.542 19.000 0.007 0.000 0.826 42 A HN 0.340 nan 8.150 nan 0.000 0.444 43 A N -0.708 122.075 122.820 -0.062 0.000 1.908 43 A HA -0.096 4.224 4.320 0.000 0.000 0.218 43 A C 2.197 179.714 177.584 -0.112 0.000 1.181 43 A CA 1.837 53.834 52.037 -0.066 0.000 0.627 43 A CB -0.678 18.304 19.000 -0.029 0.000 0.818 43 A HN 0.657 nan 8.150 nan 0.000 0.445 44 L N -0.225 120.907 121.223 -0.151 0.000 1.994 44 L HA -0.130 4.210 4.340 0.000 0.000 0.208 44 L C 2.465 179.145 176.870 -0.316 0.000 1.071 44 L CA 1.918 56.633 54.840 -0.209 0.000 0.745 44 L CB -0.386 41.544 42.059 -0.215 0.000 0.892 44 L HN 0.177 nan 8.230 nan 0.000 0.431 45 V N -0.310 119.304 119.914 -0.500 0.000 2.287 45 V HA -0.316 3.804 4.120 0.000 0.000 0.248 45 V C 2.769 178.724 176.094 -0.231 0.000 1.053 45 V CA 2.081 64.110 62.300 -0.452 0.000 1.027 45 V CB -0.751 30.753 31.823 -0.531 0.000 0.646 45 V HN 0.465 nan 8.190 nan 0.000 0.447 46 R N 0.182 120.576 120.500 -0.177 0.000 2.081 46 R HA -0.073 4.267 4.340 0.000 0.000 0.235 46 R C 2.072 178.319 176.300 -0.089 0.000 1.131 46 R CA 1.627 57.662 56.100 -0.107 0.000 0.960 46 R CB -0.768 29.484 30.300 -0.081 0.000 0.856 46 R HN 0.491 nan 8.270 nan 0.000 0.436 47 L N -0.652 120.515 121.223 -0.093 0.000 2.191 47 L HA -0.057 4.283 4.340 0.000 0.000 0.212 47 L C 2.247 179.075 176.870 -0.071 0.000 1.103 47 L CA 1.278 56.075 54.840 -0.071 0.000 0.769 47 L CB -0.685 41.336 42.059 -0.064 0.000 0.908 47 L HN 0.467 nan 8.230 nan 0.000 0.438 48 G N -0.318 108.425 108.800 -0.095 0.000 2.408 48 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 48 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 48 G C 1.425 176.289 174.900 -0.061 0.000 1.150 48 G CA 0.410 45.461 45.100 -0.082 0.000 0.776 48 G HN 0.429 nan 8.290 nan 0.000 0.542 49 E N -0.015 120.147 120.200 -0.064 0.000 2.072 49 E HA -0.079 4.271 4.350 0.000 0.000 0.190 49 E C 2.809 179.387 176.600 -0.035 0.000 0.982 49 E CA 1.504 57.876 56.400 -0.045 0.000 0.803 49 E CB -0.143 29.530 29.700 -0.045 0.000 0.755 49 E HN 0.578 nan 8.360 nan 0.000 0.453 50 T N -2.044 112.488 114.554 -0.038 0.000 3.044 50 T HA 0.304 4.654 4.350 0.000 0.000 0.255 50 T C 1.249 175.934 174.700 -0.026 0.000 1.073 50 T CA 0.283 62.365 62.100 -0.030 0.000 1.125 50 T CB 0.152 69.001 68.868 -0.030 0.000 0.908 50 T HN 0.314 nan 8.240 nan 0.000 0.480 51 G N 2.584 111.366 108.800 -0.029 0.000 2.598 51 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 51 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 51 G C -2.697 172.190 174.900 -0.022 0.000 1.302 51 G CA -0.508 44.577 45.100 -0.024 0.000 0.903 51 G HN 0.557 nan 8.290 nan 0.000 0.575 52 P HA 0.391 nan 4.420 nan 0.000 0.262 52 P C -0.079 177.212 177.300 -0.015 0.000 1.182 52 P CA 0.572 63.663 63.100 -0.015 0.000 0.761 52 P CB 0.781 32.474 31.700 -0.012 0.000 0.795 53 C N 5.459 124.750 119.300 -0.015 0.000 3.090 53 C HA 0.481 4.941 4.460 0.000 0.000 0.347 53 C C -2.764 172.217 174.990 -0.014 0.000 1.147 53 C CA -1.807 57.202 59.018 -0.016 0.000 1.305 53 C CB 1.786 29.514 27.740 -0.020 0.000 1.692 53 C HN 0.406 nan 8.230 nan 0.000 0.506 54 P HA 0.178 nan 4.420 nan 0.000 0.271 54 P C 0.291 177.584 177.300 -0.011 0.000 1.216 54 P CA 0.366 63.460 63.100 -0.010 0.000 0.776 54 P CB 0.517 32.212 31.700 -0.009 0.000 0.881 55 Q N 2.048 121.842 119.800 -0.010 0.000 2.112 55 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 55 Q C 1.154 177.148 176.000 -0.010 0.000 0.987 55 Q CA 1.853 57.650 55.803 -0.010 0.000 0.858 55 Q CB -0.151 28.583 28.738 -0.007 0.000 0.905 55 Q HN 0.387 nan 8.270 nan 0.000 0.420 56 N N -0.061 118.633 118.700 -0.009 0.000 2.270 56 N HA -0.138 4.602 4.740 0.000 0.000 0.181 56 N C 1.423 176.927 175.510 -0.010 0.000 1.016 56 N CA 0.950 53.995 53.050 -0.009 0.000 0.870 56 N CB -0.151 38.332 38.487 -0.007 0.000 0.979 56 N HN 0.330 nan 8.380 nan 0.000 0.431 57 Q N 0.096 119.890 119.800 -0.011 0.000 2.079 57 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 57 Q C 1.888 177.878 176.000 -0.016 0.000 0.974 57 Q CA 0.802 56.597 55.803 -0.013 0.000 0.840 57 Q CB -0.098 28.633 28.738 -0.012 0.000 0.898 57 Q HN 0.211 nan 8.270 nan 0.000 0.430 58 L N 0.372 121.585 121.223 -0.017 0.000 2.043 58 L HA -0.098 4.242 4.340 0.000 0.000 0.212 58 L C 2.060 178.918 176.870 -0.021 0.000 1.075 58 L CA 2.547 57.374 54.840 -0.022 0.000 0.752 58 L CB -1.138 40.907 42.059 -0.022 0.000 0.891 58 L HN 0.297 nan 8.230 nan 0.000 0.432 59 G N -0.777 108.013 108.800 -0.016 0.000 2.446 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 59 G C 1.689 176.580 174.900 -0.015 0.000 1.168 59 G CA 0.795 45.886 45.100 -0.015 0.000 0.771 59 G HN 0.456 nan 8.290 nan 0.000 0.551 60 R N -0.280 120.212 120.500 -0.014 0.000 2.285 60 R HA 0.182 4.522 4.340 0.000 0.000 0.213 60 R C 2.026 178.317 176.300 -0.016 0.000 1.068 60 R CA 0.286 56.377 56.100 -0.014 0.000 1.004 60 R CB -0.176 30.116 30.300 -0.012 0.000 0.873 60 R HN 0.344 nan 8.270 nan 0.000 0.467 61 L N -0.302 120.910 121.223 -0.019 0.000 2.585 61 L HA 0.062 4.402 4.340 0.000 0.000 0.226 61 L C 1.111 177.967 176.870 -0.025 0.000 1.113 61 L CA 0.642 55.469 54.840 -0.022 0.000 0.876 61 L CB 0.472 42.517 42.059 -0.024 0.000 1.072 61 L HN 0.164 nan 8.230 nan 0.000 0.468 62 T N -3.297 111.242 114.554 -0.024 0.000 3.288 62 T HA 0.654 5.004 4.350 0.000 0.000 0.293 62 T C 0.592 175.277 174.700 -0.024 0.000 1.008 62 T CA 0.121 62.205 62.100 -0.027 0.000 0.929 62 T CB 0.403 69.253 68.868 -0.029 0.000 1.152 62 T HN 0.199 nan 8.240 nan 0.000 0.517 66 A N 0.357 123.174 122.820 -0.005 0.000 1.892 66 A HA 0.112 4.433 4.320 0.000 0.000 0.218 66 A C 2.211 179.794 177.584 -0.003 0.000 1.188 66 A CA 3.617 55.651 52.037 -0.004 0.000 0.631 66 A CB -1.412 17.586 19.000 -0.003 0.000 0.822 66 A HN 1.038 nan 8.150 nan 0.000 0.447 67 A N -1.232 121.587 122.820 -0.002 0.000 1.898 67 A HA -0.041 4.280 4.320 0.000 0.000 0.216 67 A C 2.319 179.903 177.584 0.000 0.000 1.181 67 A CA 2.270 54.307 52.037 -0.000 0.000 0.620 67 A CB -1.245 17.755 19.000 0.000 0.000 0.819 67 A HN 0.475 nan 8.150 nan 0.000 0.442 68 T N 0.173 114.727 114.554 -0.001 0.000 2.674 68 T HA -0.139 4.211 4.350 0.000 0.000 0.265 68 T C 1.830 176.530 174.700 -0.001 0.000 1.039 68 T CA 1.514 63.614 62.100 -0.001 0.000 1.150 68 T CB -0.366 68.500 68.868 -0.003 0.000 0.864 68 T HN 0.283 nan 8.240 nan 0.000 0.427 69 I N 1.625 122.193 120.570 -0.003 0.000 2.286 69 I HA -0.080 4.091 4.170 0.000 0.000 0.248 69 I C 2.297 178.413 176.117 -0.001 0.000 1.115 69 I CA 1.221 62.518 61.300 -0.004 0.000 1.392 69 I CB -0.564 37.431 38.000 -0.008 0.000 1.065 69 I HN 0.139 nan 8.210 nan 0.000 0.418 70 K N 0.098 120.497 120.400 -0.001 0.000 2.032 70 K HA -0.180 4.140 4.320 0.000 0.000 0.209 70 K C 2.164 178.767 176.600 0.004 0.000 1.048 70 K CA 1.724 58.012 56.287 0.001 0.000 0.927 70 K CB -0.783 31.717 32.500 0.001 0.000 0.712 70 K HN 0.440 nan 8.250 nan 0.000 0.441 71 G N 0.780 109.583 108.800 0.005 0.000 2.446 71 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 71 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 71 G C 1.494 176.401 174.900 0.012 0.000 1.168 71 G CA 1.266 46.371 45.100 0.008 0.000 0.771 71 G HN 0.373 nan 8.290 nan 0.000 0.551 72 V N -0.728 119.192 119.914 0.011 0.000 2.591 72 V HA -0.014 4.107 4.120 0.000 0.000 0.249 72 V C 2.634 178.738 176.094 0.017 0.000 1.053 72 V CA 1.653 63.963 62.300 0.018 0.000 1.068 72 V CB -0.280 31.554 31.823 0.019 0.000 0.689 72 V HN 0.135 nan 8.190 nan 0.000 0.462 73 V N 0.982 120.902 119.914 0.009 0.000 2.343 73 V HA -0.226 3.894 4.120 0.000 0.000 0.247 73 V C 2.752 178.853 176.094 0.010 0.000 1.051 73 V CA 2.608 64.913 62.300 0.007 0.000 1.036 73 V CB -0.803 31.021 31.823 0.001 0.000 0.654 73 V HN 0.628 nan 8.190 nan 0.000 0.451 74 E N -0.191 120.015 120.200 0.010 0.000 2.077 74 E HA -0.229 4.121 4.350 0.000 0.000 0.193 74 E C 2.474 179.084 176.600 0.016 0.000 0.989 74 E CA 1.258 57.665 56.400 0.012 0.000 0.800 74 E CB -0.178 29.528 29.700 0.010 0.000 0.746 74 E HN 0.530 nan 8.360 nan 0.000 0.452 75 R N 0.084 120.597 120.500 0.021 0.000 2.092 75 R HA -0.097 4.244 4.340 0.000 0.000 0.231 75 R C 2.228 178.547 176.300 0.033 0.000 1.119 75 R CA 0.618 56.735 56.100 0.027 0.000 0.970 75 R CB -0.204 30.115 30.300 0.032 0.000 0.864 75 R HN 0.080 nan 8.270 nan 0.000 0.440 76 L N 1.095 122.337 121.223 0.032 0.000 2.191 76 L HA -0.172 4.168 4.340 0.000 0.000 0.212 76 L C 1.735 178.620 176.870 0.026 0.000 1.103 76 L CA 1.723 56.583 54.840 0.034 0.000 0.769 76 L CB -0.473 41.602 42.059 0.027 0.000 0.908 76 L HN 0.102 nan 8.230 nan 0.000 0.438 77 D N -0.799 119.613 120.400 0.020 0.000 2.120 77 D HA -0.178 4.462 4.640 0.000 0.000 0.202 77 D C 2.195 178.505 176.300 0.017 0.000 0.972 77 D CA 0.832 54.841 54.000 0.015 0.000 0.837 77 D CB 0.085 40.891 40.800 0.011 0.000 0.989 77 D HN 0.113 nan 8.370 nan 0.000 0.469 78 K N 0.140 120.551 120.400 0.018 0.000 2.173 78 K HA -0.174 4.146 4.320 0.000 0.000 0.207 78 K C 1.665 178.278 176.600 0.022 0.000 1.046 78 K CA 1.164 57.462 56.287 0.019 0.000 0.929 78 K CB 0.045 32.556 32.500 0.020 0.000 0.720 78 K HN 0.132 nan 8.250 nan 0.000 0.453 79 R N -1.220 119.296 120.500 0.027 0.000 2.310 79 R HA 0.083 4.423 4.340 0.000 0.000 0.202 79 R C 0.970 177.286 176.300 0.027 0.000 0.933 79 R CA 0.510 56.628 56.100 0.031 0.000 1.054 79 R CB 0.439 30.764 30.300 0.042 0.000 0.985 79 R HN 0.372 nan 8.270 nan 0.000 0.489 80 G N 1.358 110.172 108.800 0.022 0.000 2.147 80 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 80 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 80 G C 0.485 175.396 174.900 0.019 0.000 1.005 80 G CA -0.016 45.095 45.100 0.018 0.000 0.713 80 G HN 0.305 nan 8.290 nan 0.000 0.515 81 L N -0.756 120.480 121.223 0.022 0.000 2.585 81 L HA 0.425 4.766 4.340 0.000 0.000 0.226 81 L C 1.314 178.189 176.870 0.009 0.000 1.113 81 L CA 0.358 55.210 54.840 0.021 0.000 0.876 81 L CB -0.110 41.969 42.059 0.033 0.000 1.072 81 L HN 0.535 nan 8.230 nan 0.000 0.468 82 I N -2.539 118.035 120.570 0.007 0.000 3.002 82 I HA 0.519 4.689 4.170 0.000 0.000 0.310 82 I C -0.799 175.319 176.117 0.000 0.000 1.087 82 I CA -0.666 60.634 61.300 -0.000 0.000 1.017 82 I CB 1.909 39.908 38.000 -0.002 0.000 1.226 82 I HN -0.012 nan 8.210 nan 0.000 0.443 83 Q N 2.315 122.113 119.800 -0.003 0.000 2.347 83 Q HA 0.675 5.016 4.340 0.000 0.000 0.271 83 Q C -1.454 174.543 176.000 -0.004 0.000 1.064 83 Q CA -1.002 54.799 55.803 -0.002 0.000 0.800 83 Q CB 2.441 31.178 28.738 -0.002 0.000 1.304 83 Q HN 0.656 nan 8.270 nan 0.000 0.438 84 R N 1.000 121.499 120.500 -0.002 0.000 2.604 84 R HA 0.737 5.078 4.340 0.000 0.000 0.287 84 R C -0.852 175.446 176.300 -0.003 0.000 0.970 84 R CA -0.566 55.532 56.100 -0.003 0.000 0.946 84 R CB 2.030 32.329 30.300 -0.002 0.000 1.127 84 R HN 0.943 nan 8.270 nan 0.000 0.473 85 S N 0.052 115.750 115.700 -0.004 0.000 2.537 85 S HA 0.550 5.020 4.470 0.000 0.000 0.271 85 S C -0.781 173.817 174.600 -0.004 0.000 1.148 85 S CA -1.096 57.102 58.200 -0.003 0.000 0.868 85 S CB 1.607 64.805 63.200 -0.004 0.000 1.115 85 S HN 0.734 nan 8.310 nan 0.000 0.461 86 A N 1.635 124.453 122.820 -0.003 0.000 2.540 86 A HA 0.353 4.673 4.320 0.000 0.000 0.239 86 A C 0.286 177.868 177.584 -0.004 0.000 1.061 86 A CA 0.115 52.150 52.037 -0.003 0.000 0.758 86 A CB -0.319 18.680 19.000 -0.002 0.000 0.991 86 A HN 0.830 nan 8.150 nan 0.000 0.502 87 D N 3.248 123.646 120.400 -0.004 0.000 2.401 87 D HA 0.127 4.767 4.640 0.000 0.000 0.254 87 D C -1.204 175.093 176.300 -0.004 0.000 1.192 87 D CA -1.580 52.418 54.000 -0.004 0.000 0.885 87 D CB 0.975 41.772 40.800 -0.005 0.000 1.147 87 D HN 0.256 nan 8.370 nan 0.000 0.478 88 P HA -0.040 nan 4.420 nan 0.000 0.226 88 P C 0.110 177.408 177.300 -0.003 0.000 1.153 88 P CA 0.687 63.785 63.100 -0.003 0.000 0.777 88 P CB 0.517 32.215 31.700 -0.004 0.000 0.794 89 D N -0.921 119.477 120.400 -0.004 0.000 2.369 89 D HA 0.063 4.704 4.640 0.000 0.000 0.211 89 D C -0.045 176.253 176.300 -0.003 0.000 1.077 89 D CA 0.546 54.544 54.000 -0.003 0.000 0.842 89 D CB 0.454 41.252 40.800 -0.004 0.000 0.947 89 D HN 0.150 nan 8.370 nan 0.000 0.509 90 D N -0.682 119.716 120.400 -0.003 0.000 2.362 90 D HA 0.125 4.765 4.640 0.000 0.000 0.228 90 D C 1.176 177.475 176.300 -0.003 0.000 1.326 90 D CA -0.426 53.572 54.000 -0.003 0.000 0.927 90 D CB 0.497 41.295 40.800 -0.003 0.000 1.501 90 D HN -0.016 nan 8.370 nan 0.000 0.519 91 G N 1.915 110.714 108.800 -0.002 0.000 2.535 91 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 91 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 91 G C 1.334 176.233 174.900 -0.002 0.000 1.122 91 G CA 0.321 45.420 45.100 -0.002 0.000 0.769 91 G HN 0.417 nan 8.290 nan 0.000 0.549 92 R N -0.740 119.759 120.500 -0.002 0.000 2.237 92 R HA 0.108 4.449 4.340 0.000 0.000 0.219 92 R C 1.265 177.563 176.300 -0.002 0.000 1.080 92 R CA 0.253 56.352 56.100 -0.002 0.000 0.995 92 R CB 0.051 30.350 30.300 -0.002 0.000 0.875 92 R HN 0.171 nan 8.270 nan 0.000 0.462 93 R N 0.399 120.898 120.500 -0.003 0.000 2.732 93 R HA 0.330 4.670 4.340 0.000 0.000 0.278 93 R C -1.215 175.083 176.300 -0.004 0.000 0.976 93 R CA -0.775 55.323 56.100 -0.003 0.000 0.963 93 R CB 1.009 31.306 30.300 -0.004 0.000 1.150 93 R HN -0.128 nan 8.270 nan 0.000 0.478 94 L N 2.975 124.196 121.223 -0.004 0.000 2.331 94 L HA 0.485 4.826 4.340 0.000 0.000 0.275 94 L C -1.056 175.811 176.870 -0.006 0.000 1.022 94 L CA -0.650 54.188 54.840 -0.004 0.000 0.812 94 L CB 1.614 43.671 42.059 -0.004 0.000 1.257 94 L HN 0.439 nan 8.230 nan 0.000 0.435 95 L N 2.511 123.730 121.223 -0.006 0.000 2.334 95 L HA 0.670 5.010 4.340 0.000 0.000 0.276 95 L C -0.476 176.389 176.870 -0.008 0.000 1.014 95 L CA -0.498 54.337 54.840 -0.008 0.000 0.815 95 L CB 2.096 44.150 42.059 -0.008 0.000 1.268 95 L HN 0.200 nan 8.230 nan 0.000 0.428 96 V N 1.315 121.223 119.914 -0.011 0.000 2.581 96 V HA 0.827 4.948 4.120 0.000 0.000 0.303 96 V C -0.077 176.008 176.094 -0.015 0.000 1.041 96 V CA -0.430 61.863 62.300 -0.011 0.000 0.907 96 V CB 1.758 33.574 31.823 -0.012 0.000 0.994 96 V HN 0.807 nan 8.190 nan 0.000 0.442 97 S N 2.374 118.065 115.700 -0.015 0.000 2.607 97 S HA 0.711 5.181 4.470 0.000 0.000 0.273 97 S C -1.383 173.206 174.600 -0.018 0.000 1.148 97 S CA -0.520 57.669 58.200 -0.018 0.000 0.833 97 S CB 1.523 64.714 63.200 -0.014 0.000 1.130 97 S HN 0.466 nan 8.310 nan 0.000 0.470 98 L N 2.775 123.984 121.223 -0.023 0.000 2.416 98 L HA 0.414 4.754 4.340 0.000 0.000 0.272 98 L C 0.823 177.686 176.870 -0.012 0.000 1.161 98 L CA 0.759 55.586 54.840 -0.021 0.000 0.845 98 L CB 0.858 42.899 42.059 -0.031 0.000 1.119 98 L HN 0.684 nan 8.230 nan 0.000 0.464 99 S N 5.273 120.970 115.700 -0.005 0.000 2.580 99 S HA 0.073 4.543 4.470 0.000 0.000 0.266 99 S C -1.387 173.213 174.600 0.001 0.000 1.354 99 S CA -0.682 57.518 58.200 -0.000 0.000 1.008 99 S CB 0.332 63.535 63.200 0.005 0.000 0.898 99 S HN 0.545 nan 8.310 nan 0.000 0.555 100 P HA -0.139 nan 4.420 nan 0.000 0.216 100 P C 1.228 178.535 177.300 0.011 0.000 1.153 100 P CA 1.585 64.688 63.100 0.005 0.000 0.858 100 P CB -0.030 31.674 31.700 0.006 0.000 0.789 101 A N -0.388 122.440 122.820 0.013 0.000 1.898 101 A HA -0.047 4.273 4.320 0.000 0.000 0.216 101 A C 2.495 180.094 177.584 0.026 0.000 1.181 101 A CA 1.981 54.030 52.037 0.020 0.000 0.620 101 A CB -1.814 17.198 19.000 0.020 0.000 0.819 101 A HN 0.287 nan 8.150 nan 0.000 0.442 102 G N -0.475 108.336 108.800 0.019 0.000 2.408 102 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 102 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 102 G C 1.675 176.579 174.900 0.007 0.000 1.150 102 G CA 1.163 46.273 45.100 0.017 0.000 0.776 102 G HN 0.534 nan 8.290 nan 0.000 0.542 103 R N 1.201 121.702 120.500 0.002 0.000 2.092 103 R HA 0.156 4.497 4.340 0.000 0.000 0.231 103 R C 2.634 178.945 176.300 0.017 0.000 1.119 103 R CA 1.800 57.899 56.100 -0.002 0.000 0.970 103 R CB -0.804 29.494 30.300 -0.004 0.000 0.864 103 R HN 0.207 nan 8.270 nan 0.000 0.440 104 A N 0.209 123.044 122.820 0.026 0.000 1.898 104 A HA -0.141 4.180 4.320 0.000 0.000 0.216 104 A C 2.105 179.726 177.584 0.062 0.000 1.181 104 A CA 1.618 53.677 52.037 0.037 0.000 0.620 104 A CB -0.631 18.387 19.000 0.030 0.000 0.819 104 A HN 0.503 nan 8.150 nan 0.000 0.442 105 E N -0.373 119.872 120.200 0.074 0.000 2.085 105 E HA -0.206 4.144 4.350 0.000 0.000 0.194 105 E C 1.797 178.520 176.600 0.205 0.000 0.994 105 E CA 1.424 57.899 56.400 0.125 0.000 0.801 105 E CB -0.323 29.451 29.700 0.123 0.000 0.743 105 E HN 0.420 nan 8.360 nan 0.000 0.453 106 L N 1.012 122.310 121.223 0.125 0.000 1.989 106 L HA -0.185 4.155 4.340 0.000 0.000 0.211 106 L C 1.978 178.963 176.870 0.192 0.000 1.071 106 L CA 1.995 56.886 54.840 0.085 0.000 0.749 106 L CB -0.702 41.305 42.059 -0.086 0.000 0.890 106 L HN 0.118 nan 8.230 nan 0.000 0.431 107 E N 0.115 120.381 120.200 0.111 0.000 2.058 107 E HA -0.209 4.141 4.350 0.000 0.000 0.194 107 E C 2.196 178.865 176.600 0.115 0.000 0.997 107 E CA 1.500 57.960 56.400 0.100 0.000 0.801 107 E CB -0.698 29.036 29.700 0.058 0.000 0.746 107 E HN 0.629 nan 8.360 nan 0.000 0.450 108 A N 0.684 123.570 122.820 0.109 0.000 2.019 108 A HA -0.037 4.284 4.320 0.000 0.000 0.219 108 A C 2.327 179.957 177.584 0.076 0.000 1.164 108 A CA 1.693 53.776 52.037 0.076 0.000 0.644 108 A CB -0.621 18.415 19.000 0.061 0.000 0.805 108 A HN 0.312 nan 8.150 nan 0.000 0.449 109 G N -0.937 107.968 108.800 0.175 0.000 2.838 109 G HA2 0.161 4.122 3.960 0.000 0.000 0.210 109 G HA3 0.161 4.122 3.960 0.000 0.000 0.210 109 G C 1.372 176.317 174.900 0.076 0.000 1.153 109 G CA 0.354 45.497 45.100 0.072 0.000 0.778 109 G HN 0.395 nan 8.290 nan 0.000 0.539 110 L N 0.799 122.171 121.223 0.248 0.000 1.989 110 L HA -0.148 4.193 4.340 0.000 0.000 0.211 110 L C 3.387 180.306 176.870 0.081 0.000 1.071 110 L CA 1.326 56.306 54.840 0.235 0.000 0.749 110 L CB -0.531 41.638 42.059 0.184 0.000 0.890 110 L HN 0.289 nan 8.230 nan 0.000 0.431 111 A N 0.132 122.968 122.820 0.026 0.000 1.873 111 A HA -0.286 4.034 4.320 0.000 0.000 0.218 111 A C 2.510 180.051 177.584 -0.072 0.000 1.193 111 A CA 2.346 54.373 52.037 -0.017 0.000 0.629 111 A CB -0.939 18.047 19.000 -0.024 0.000 0.826 111 A HN 0.454 nan 8.150 nan 0.000 0.447 112 A N -0.524 122.210 122.820 -0.143 0.000 1.902 112 A HA 0.190 4.510 4.320 0.000 0.000 0.217 112 A C 2.517 179.916 177.584 -0.309 0.000 1.181 112 A CA 2.122 54.016 52.037 -0.239 0.000 0.623 112 A CB -1.042 17.770 19.000 -0.314 0.000 0.818 112 A HN 1.173 nan 8.150 nan 0.000 0.443 113 A N -0.193 122.416 122.820 -0.352 0.000 1.933 113 A HA -0.177 4.143 4.320 0.000 0.000 0.218 113 A C 2.248 179.818 177.584 -0.024 0.000 1.175 113 A CA 1.494 53.370 52.037 -0.269 0.000 0.628 113 A CB -0.472 18.430 19.000 -0.163 0.000 0.814 113 A HN 0.546 nan 8.150 nan 0.000 0.444 114 R N -0.858 119.647 120.500 0.009 0.000 2.081 114 R HA -0.155 4.185 4.340 0.000 0.000 0.235 114 R C 2.259 178.561 176.300 0.004 0.000 1.131 114 R CA 1.576 57.699 56.100 0.038 0.000 0.960 114 R CB -0.258 30.064 30.300 0.037 0.000 0.856 114 R HN 0.645 nan 8.270 nan 0.000 0.436 115 E N 1.347 121.519 120.200 -0.048 0.000 2.047 115 E HA -0.118 4.232 4.350 0.000 0.000 0.191 115 E C 1.823 178.379 176.600 -0.074 0.000 0.987 115 E CA 1.151 57.515 56.400 -0.061 0.000 0.799 115 E CB -0.234 29.413 29.700 -0.088 0.000 0.752 115 E HN 0.244 nan 8.360 nan 0.000 0.449 116 I N 1.329 121.821 120.570 -0.130 0.000 2.151 116 I HA -0.343 3.828 4.170 0.000 0.000 0.243 116 I C 2.620 178.736 176.117 -0.001 0.000 1.080 116 I CA 1.645 62.857 61.300 -0.147 0.000 1.339 116 I CB -0.571 37.264 38.000 -0.276 0.000 1.039 116 I HN 0.298 nan 8.210 nan 0.000 0.409 117 N N 1.682 120.441 118.700 0.099 0.000 2.166 117 N HA -0.226 4.514 4.740 0.000 0.000 0.186 117 N C 2.075 177.654 175.510 0.114 0.000 1.019 117 N CA 1.682 54.847 53.050 0.191 0.000 0.856 117 N CB 0.039 38.634 38.487 0.180 0.000 0.993 117 N HN 0.450 nan 8.380 nan 0.000 0.426 118 R N 0.400 120.934 120.500 0.057 0.000 2.115 118 R HA -0.027 4.313 4.340 0.000 0.000 0.226 118 R C 2.127 178.444 176.300 0.027 0.000 1.100 118 R CA 1.071 57.193 56.100 0.037 0.000 0.980 118 R CB -0.465 29.846 30.300 0.019 0.000 0.875 118 R HN 0.267 nan 8.270 nan 0.000 0.445 119 Q N 0.826 120.632 119.800 0.011 0.000 2.046 119 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 119 Q C 2.444 178.457 176.000 0.022 0.000 0.975 119 Q CA 1.521 57.323 55.803 -0.002 0.000 0.836 119 Q CB -0.205 28.511 28.738 -0.037 0.000 0.896 119 Q HN 0.525 nan 8.270 nan 0.000 0.428 120 A N 0.894 123.750 122.820 0.059 0.000 1.903 120 A HA -0.213 4.107 4.320 0.000 0.000 0.219 120 A C 1.913 179.550 177.584 0.088 0.000 1.191 120 A CA 1.530 53.641 52.037 0.123 0.000 0.638 120 A CB -0.675 18.508 19.000 0.305 0.000 0.823 120 A HN 0.346 nan 8.150 nan 0.000 0.451 121 L N -1.272 119.995 121.223 0.073 0.000 2.567 121 L HA 0.110 4.450 4.340 0.000 0.000 0.225 121 L C 2.766 179.654 176.870 0.030 0.000 1.119 121 L CA 0.376 55.245 54.840 0.049 0.000 0.871 121 L CB -0.309 41.779 42.059 0.048 0.000 1.036 121 L HN 0.415 nan 8.230 nan 0.000 0.459 122 A N 1.402 124.237 122.820 0.024 0.000 1.940 122 A HA -0.185 4.135 4.320 0.000 0.000 0.221 122 A C -0.095 177.494 177.584 0.009 0.000 1.190 122 A CA 1.843 53.888 52.037 0.013 0.000 0.647 122 A CB -1.828 17.175 19.000 0.005 0.000 0.821 122 A HN 0.301 nan 8.150 nan 0.000 0.457 123 P HA 0.048 nan 4.420 nan 0.000 0.234 123 P C -0.334 176.970 177.300 0.006 0.000 1.162 123 P CA 0.676 63.779 63.100 0.005 0.000 0.759 123 P CB 0.008 31.711 31.700 0.005 0.000 0.813 124 L N -0.867 120.362 121.223 0.009 0.000 2.354 124 L HA 0.328 4.668 4.340 0.000 0.000 0.269 124 L C 0.561 177.435 176.870 0.008 0.000 1.005 124 L CA -1.049 53.796 54.840 0.008 0.000 0.819 124 L CB 1.547 43.612 42.059 0.010 0.000 1.311 124 L HN -0.221 nan 8.230 nan 0.000 0.423 125 S N 1.984 117.688 115.700 0.007 0.000 2.593 125 S HA 0.303 4.774 4.470 0.000 0.000 0.269 125 S C 1.375 175.980 174.600 0.008 0.000 1.334 125 S CA -0.582 57.621 58.200 0.006 0.000 1.015 125 S CB 0.391 63.593 63.200 0.005 0.000 0.912 125 S HN 0.527 nan 8.310 nan 0.000 0.541 126 L N 0.625 121.853 121.223 0.008 0.000 2.187 126 L HA -0.187 4.153 4.340 0.000 0.000 0.213 126 L C 2.889 179.764 176.870 0.009 0.000 1.100 126 L CA 1.414 56.260 54.840 0.009 0.000 0.765 126 L CB -0.732 41.332 42.059 0.009 0.000 0.904 126 L HN 0.765 nan 8.230 nan 0.000 0.437 127 Q N -0.263 119.541 119.800 0.007 0.000 2.137 127 Q HA -0.154 4.187 4.340 0.000 0.000 0.198 127 Q C 2.070 178.074 176.000 0.006 0.000 0.960 127 Q CA 1.008 56.815 55.803 0.006 0.000 0.847 127 Q CB 0.034 28.774 28.738 0.005 0.000 0.915 127 Q HN 0.554 nan 8.270 nan 0.000 0.448 128 E N 0.828 121.031 120.200 0.006 0.000 2.106 128 E HA -0.200 4.150 4.350 0.000 0.000 0.192 128 E C 2.045 178.649 176.600 0.007 0.000 0.984 128 E CA 0.800 57.204 56.400 0.006 0.000 0.806 128 E CB 0.070 29.773 29.700 0.005 0.000 0.750 128 E HN 0.369 nan 8.360 nan 0.000 0.458 129 Q N 0.718 120.523 119.800 0.009 0.000 2.030 129 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 129 Q C 2.073 178.078 176.000 0.009 0.000 0.986 129 Q CA 1.487 57.297 55.803 0.011 0.000 0.843 129 Q CB -0.132 28.615 28.738 0.015 0.000 0.904 129 Q HN 0.341 nan 8.270 nan 0.000 0.420 130 E N -0.010 120.195 120.200 0.009 0.000 2.058 130 E HA -0.182 4.169 4.350 0.000 0.000 0.194 130 E C 2.113 178.716 176.600 0.005 0.000 0.997 130 E CA 1.657 58.061 56.400 0.007 0.000 0.801 130 E CB -0.143 29.561 29.700 0.007 0.000 0.746 130 E HN 0.325 nan 8.360 nan 0.000 0.450 131 T N 1.778 116.334 114.554 0.004 0.000 2.684 131 T HA -0.174 4.176 4.350 0.000 0.000 0.267 131 T C 1.936 176.637 174.700 0.002 0.000 1.036 131 T CA 1.188 63.289 62.100 0.003 0.000 1.148 131 T CB -0.311 68.559 68.868 0.003 0.000 0.863 131 T HN 0.067 nan 8.240 nan 0.000 0.436 132 L N 0.901 122.125 121.223 0.002 0.000 2.046 132 L HA 0.044 4.385 4.340 0.000 0.000 0.208 132 L C 2.573 179.441 176.870 -0.002 0.000 1.077 132 L CA 1.705 56.545 54.840 0.000 0.000 0.747 132 L CB -0.390 41.670 42.059 0.002 0.000 0.896 132 L HN 0.033 nan 8.230 nan 0.000 0.432 133 R N -0.667 119.833 120.500 0.000 0.000 2.105 133 R HA -0.146 4.195 4.340 0.000 0.000 0.239 133 R C 2.111 178.409 176.300 -0.004 0.000 1.135 133 R CA 1.380 57.478 56.100 -0.002 0.000 0.967 133 R CB -0.694 29.607 30.300 0.003 0.000 0.861 133 R HN 0.614 nan 8.270 nan 0.000 0.442 134 G N 0.651 109.450 108.800 -0.001 0.000 2.414 134 G HA2 -0.213 3.748 3.960 0.000 0.000 0.215 134 G HA3 -0.213 3.748 3.960 0.000 0.000 0.215 134 G C 1.195 176.093 174.900 -0.003 0.000 1.188 134 G CA 0.192 45.291 45.100 -0.002 0.000 0.783 134 G HN 0.110 nan 8.290 nan 0.000 0.537 135 L N 0.476 121.698 121.223 -0.003 0.000 2.013 135 L HA -0.022 4.318 4.340 0.000 0.000 0.212 135 L C 2.882 179.749 176.870 -0.006 0.000 1.073 135 L CA 1.153 55.992 54.840 -0.003 0.000 0.753 135 L CB -0.952 41.106 42.059 -0.002 0.000 0.890 135 L HN 0.169 nan 8.230 nan 0.000 0.432 136 L N -1.433 119.785 121.223 -0.008 0.000 2.093 136 L HA -0.178 4.162 4.340 0.000 0.000 0.208 136 L C 2.553 179.415 176.870 -0.014 0.000 1.085 136 L CA 1.097 55.929 54.840 -0.013 0.000 0.755 136 L CB -0.516 41.532 42.059 -0.018 0.000 0.904 136 L HN 0.306 nan 8.230 nan 0.000 0.435 137 A N 0.171 122.984 122.820 -0.012 0.000 1.997 137 A HA -0.261 4.059 4.320 0.000 0.000 0.221 137 A C 2.201 179.779 177.584 -0.011 0.000 1.172 137 A CA 1.775 53.805 52.037 -0.012 0.000 0.645 137 A CB -0.502 18.493 19.000 -0.009 0.000 0.813 137 A HN 0.414 nan 8.150 nan 0.000 0.454 138 R N -1.005 119.490 120.500 -0.008 0.000 2.297 138 R HA 0.286 4.626 4.340 0.000 0.000 0.197 138 R C 0.915 177.211 176.300 -0.007 0.000 0.943 138 R CA 0.250 56.346 56.100 -0.006 0.000 1.038 138 R CB -0.008 30.289 30.300 -0.004 0.000 0.957 138 R HN 0.458 nan 8.270 nan 0.000 0.484 139 L N 0.221 121.438 121.223 -0.008 0.000 2.693 139 L HA 0.205 4.545 4.340 0.000 0.000 0.235 139 L C 0.280 177.143 176.870 -0.011 0.000 1.127 139 L CA -0.402 54.434 54.840 -0.008 0.000 0.914 139 L CB 0.138 42.193 42.059 -0.007 0.000 1.193 139 L HN 0.061 nan 8.230 nan 0.000 0.502 140 I N 0.000 120.562 120.570 -0.014 0.000 2.984 140 I HA 0.000 4.170 4.170 0.000 0.000 0.288 140 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 140 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494