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 1s72_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.658 176.600 0.096 0.000 0.988 1 K CA 0.000 56.340 56.287 0.088 0.000 0.838 1 K CB 0.000 32.590 32.500 0.151 0.000 1.064 2 P HA 0.131 nan 4.420 nan 0.000 0.269 2 P C 0.330 177.692 177.300 0.104 0.000 1.215 2 P CA -0.280 62.858 63.100 0.063 0.000 0.780 2 P CB 0.634 32.352 31.700 0.030 0.000 0.898 3 A N 1.456 124.329 122.820 0.089 0.000 2.066 3 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 3 A C 2.046 179.678 177.584 0.080 0.000 1.157 3 A CA 1.281 53.389 52.037 0.119 0.000 0.670 3 A CB -1.305 17.743 19.000 0.080 0.000 0.804 3 A HN 0.625 nan 8.150 nan 0.000 0.453 4 S N -0.095 115.623 115.700 0.029 0.000 2.420 4 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 4 S C 1.817 176.375 174.600 -0.070 0.000 1.023 4 S CA 1.780 59.973 58.200 -0.012 0.000 0.991 4 S CB -0.643 62.545 63.200 -0.020 0.000 0.792 4 S HN 0.554 nan 8.310 nan 0.000 0.488 5 M N -0.526 119.002 119.600 -0.120 0.000 2.319 5 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 5 M C 0.849 176.767 176.300 -0.636 0.000 1.068 5 M CA 1.304 56.360 55.300 -0.408 0.000 1.118 5 M CB -0.101 32.169 32.600 -0.548 0.000 1.395 5 M HN 0.423 nan 8.290 nan 0.000 0.435 6 Y N -1.623 118.679 120.300 0.003 0.000 2.610 6 Y HA 0.205 4.755 4.550 -0.000 0.000 0.254 6 Y C 1.920 177.827 175.900 0.011 0.000 1.110 6 Y CA -0.542 57.562 58.100 0.008 0.000 1.238 6 Y CB -0.042 38.429 38.460 0.018 0.000 1.322 6 Y HN 0.109 nan 8.280 nan 0.000 0.547 7 R N 0.256 120.829 120.500 0.121 0.000 2.193 7 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 7 R C -0.644 175.688 176.300 0.055 0.000 1.110 7 R CA 1.058 57.207 56.100 0.081 0.000 0.988 7 R CB -0.411 29.921 30.300 0.052 0.000 0.871 7 R HN 0.086 nan 8.270 nan 0.000 0.458 8 D N 1.348 121.770 120.400 0.037 0.000 2.313 8 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 8 D C 0.391 176.713 176.300 0.036 0.000 1.094 8 D CA -0.189 53.825 54.000 0.024 0.000 0.925 8 D CB 1.402 42.203 40.800 0.003 0.000 1.188 8 D HN 0.139 nan 8.370 nan 0.000 0.430 9 I N 1.669 122.257 120.570 0.031 0.000 3.478 9 I HA -0.008 4.162 4.170 -0.000 0.000 0.347 9 I C 0.928 177.062 176.117 0.028 0.000 1.443 9 I CA -0.155 61.168 61.300 0.038 0.000 1.097 9 I CB 0.031 38.053 38.000 0.037 0.000 1.598 9 I HN 0.242 nan 8.210 nan 0.000 0.474 10 D N 0.743 121.155 120.400 0.019 0.000 2.350 10 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 10 D C 0.571 176.878 176.300 0.012 0.000 1.031 10 D CA 0.138 54.144 54.000 0.011 0.000 0.861 10 D CB 0.423 41.222 40.800 -0.001 0.000 0.926 10 D HN 0.247 nan 8.370 nan 0.000 0.520 11 K N 0.995 121.407 120.400 0.020 0.000 2.095 11 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 11 K C -2.416 174.208 176.600 0.040 0.000 0.977 11 K CA -1.735 54.562 56.287 0.018 0.000 0.900 11 K CB 0.855 33.359 32.500 0.008 0.000 1.060 11 K HN -0.087 nan 8.250 nan 0.000 0.449 12 P HA -0.031 nan 4.420 nan 0.000 0.269 12 P C -1.130 176.236 177.300 0.110 0.000 1.217 12 P CA -0.169 62.971 63.100 0.067 0.000 0.783 12 P CB 0.428 32.168 31.700 0.067 0.000 0.898 13 A N 1.888 124.778 122.820 0.115 0.000 2.488 13 A HA 0.177 4.497 4.320 -0.000 0.000 0.249 13 A C -0.891 176.833 177.584 0.232 0.000 1.083 13 A CA 0.281 52.403 52.037 0.141 0.000 0.768 13 A CB -0.741 18.317 19.000 0.097 0.000 1.017 13 A HN 0.549 nan 8.150 nan 0.000 0.496 14 Y N 3.116 123.460 120.300 0.074 0.000 2.787 14 Y HA 0.395 4.945 4.550 -0.000 0.000 0.352 14 Y C 0.993 176.946 175.900 0.089 0.000 1.027 14 Y CA -0.211 57.944 58.100 0.091 0.000 1.219 14 Y CB 1.110 39.628 38.460 0.098 0.000 1.110 14 Y HN 0.716 nan 8.280 nan 0.000 0.614 15 T N -0.675 113.861 114.554 -0.031 0.000 3.087 15 T HA 0.293 4.643 4.350 -0.000 0.000 0.283 15 T C 0.239 174.883 174.700 -0.093 0.000 0.956 15 T CA -0.379 61.680 62.100 -0.069 0.000 0.894 15 T CB 0.038 68.911 68.868 0.009 0.000 1.160 15 T HN 0.216 nan 8.240 nan 0.000 0.532 16 R N 2.744 123.197 120.500 -0.077 0.000 2.441 16 R HA 0.315 4.655 4.340 -0.000 0.000 0.300 16 R C 1.042 177.281 176.300 -0.102 0.000 1.284 16 R CA -0.235 55.850 56.100 -0.025 0.000 1.069 16 R CB -0.145 30.264 30.300 0.182 0.000 1.087 16 R HN 0.456 nan 8.270 nan 0.000 0.519 17 R N 1.645 122.067 120.500 -0.130 0.000 2.293 17 R HA -0.124 4.216 4.340 -0.000 0.000 0.219 17 R C 1.201 177.389 176.300 -0.187 0.000 1.091 17 R CA 0.920 56.938 56.100 -0.137 0.000 1.004 17 R CB 0.243 30.481 30.300 -0.102 0.000 0.865 17 R HN 0.584 nan 8.270 nan 0.000 0.469 18 E N -0.012 119.993 120.200 -0.325 0.000 2.347 18 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 18 E C 0.516 176.745 176.600 -0.619 0.000 1.008 18 E CA 1.066 57.156 56.400 -0.516 0.000 0.852 18 E CB -0.072 29.193 29.700 -0.726 0.000 0.783 18 E HN 0.539 nan 8.360 nan 0.000 0.505 19 Y N 0.290 120.569 120.300 -0.034 0.000 2.588 19 Y HA 0.427 4.977 4.550 -0.000 0.000 0.247 19 Y C 0.650 176.547 175.900 -0.005 0.000 1.157 19 Y CA -0.474 57.619 58.100 -0.012 0.000 1.215 19 Y CB 0.945 39.408 38.460 0.005 0.000 1.245 19 Y HN -0.150 nan 8.280 nan 0.000 0.534 20 I N 1.259 121.849 120.570 0.033 0.000 2.478 20 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 20 I C -0.245 175.869 176.117 -0.005 0.000 1.042 20 I CA -0.722 60.585 61.300 0.011 0.000 1.067 20 I CB 2.018 39.923 38.000 -0.159 0.000 1.233 20 I HN -0.006 nan 8.210 nan 0.000 0.431 21 T N 0.904 115.479 114.554 0.036 0.000 2.940 21 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 21 T C 0.767 175.484 174.700 0.028 0.000 1.045 21 T CA -0.094 62.018 62.100 0.020 0.000 1.018 21 T CB 1.810 70.694 68.868 0.026 0.000 1.151 21 T HN 1.064 nan 8.240 nan 0.000 0.529 22 G N 1.013 109.822 108.800 0.015 0.000 2.246 22 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.273 22 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.273 22 G C -0.015 174.889 174.900 0.008 0.000 1.055 22 G CA 0.106 45.216 45.100 0.017 0.000 0.851 22 G HN 0.980 nan 8.290 nan 0.000 0.500 23 I N 1.197 121.761 120.570 -0.011 0.000 2.396 23 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 23 I C -1.254 174.837 176.117 -0.043 0.000 1.056 23 I CA -1.929 59.352 61.300 -0.032 0.000 1.365 23 I CB 0.698 38.667 38.000 -0.051 0.000 1.407 23 I HN -0.046 nan 8.210 nan 0.000 0.509 24 P HA 0.084 nan 4.420 nan 0.000 0.268 24 P C 0.264 177.514 177.300 -0.083 0.000 1.208 24 P CA -0.234 62.837 63.100 -0.050 0.000 0.777 24 P CB 0.458 32.132 31.700 -0.043 0.000 0.875 25 G N 0.829 109.611 108.800 -0.029 0.000 2.569 25 G HA2 0.292 4.252 3.960 -0.000 0.000 0.249 25 G HA3 0.292 4.252 3.960 -0.000 0.000 0.249 25 G C -0.128 174.761 174.900 -0.018 0.000 1.216 25 G CA -0.300 44.790 45.100 -0.018 0.000 0.845 25 G HN 0.519 nan 8.290 nan 0.000 0.568 26 S N -0.754 114.953 115.700 0.012 0.000 2.565 26 S HA 0.187 4.657 4.470 -0.000 0.000 0.276 26 S C 1.216 175.969 174.600 0.255 0.000 1.326 26 S CA -0.480 57.800 58.200 0.133 0.000 1.045 26 S CB 0.818 64.074 63.200 0.092 0.000 0.918 26 S HN 0.532 nan 8.310 nan 0.000 0.505 27 K N 3.128 123.772 120.400 0.405 0.000 2.393 27 K HA 0.248 4.568 4.320 -0.000 0.000 0.193 27 K C -0.098 176.532 176.600 0.050 0.000 1.026 27 K CA 0.178 56.534 56.287 0.115 0.000 1.064 27 K CB -0.024 32.435 32.500 -0.069 0.000 0.833 27 K HN 0.625 nan 8.250 nan 0.000 0.521 28 I N 1.599 122.210 120.570 0.069 0.000 2.581 28 I HA -0.077 4.093 4.170 -0.000 0.000 0.285 28 I C 1.390 177.521 176.117 0.023 0.000 1.129 28 I CA -0.315 60.981 61.300 -0.006 0.000 1.397 28 I CB 1.178 39.137 38.000 -0.069 0.000 1.399 28 I HN 0.126 nan 8.210 nan 0.000 0.537 29 A N 6.216 129.038 122.820 0.003 0.000 1.897 29 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 29 A C 0.764 178.381 177.584 0.054 0.000 1.181 29 A CA 1.184 53.240 52.037 0.030 0.000 0.620 29 A CB -0.008 19.003 19.000 0.019 0.000 0.821 29 A HN 0.808 nan 8.150 nan 0.000 0.443 30 Q N -3.607 116.208 119.800 0.025 0.000 2.462 30 Q HA 0.557 4.897 4.340 -0.000 0.000 0.285 30 Q C -0.884 175.114 176.000 -0.003 0.000 1.035 30 Q CA -0.550 55.299 55.803 0.076 0.000 0.799 30 Q CB 1.376 30.155 28.738 0.069 0.000 1.452 30 Q HN 0.419 nan 8.270 nan 0.000 0.404 31 H N -0.635 118.447 119.070 0.019 0.000 2.874 31 H HA 0.312 4.868 4.556 -0.000 0.000 0.264 31 H C -0.706 174.668 175.328 0.076 0.000 1.007 31 H CA 0.193 56.233 56.048 -0.013 0.000 1.207 31 H CB 0.963 30.665 29.762 -0.101 0.000 1.487 31 H HN 0.152 nan 8.280 nan 0.000 0.505 32 K N 1.087 121.597 120.400 0.184 0.000 2.502 32 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 32 K C -1.032 175.633 176.600 0.108 0.000 0.947 32 K CA -0.288 56.090 56.287 0.151 0.000 0.834 32 K CB 2.403 34.985 32.500 0.136 0.000 1.112 32 K HN -0.015 nan 8.250 nan 0.000 0.427 33 M N 0.685 120.353 119.600 0.113 0.000 2.761 33 M HA 0.546 5.026 4.480 -0.000 0.000 0.305 33 M C 0.667 176.959 176.300 -0.013 0.000 1.235 33 M CA -0.234 55.118 55.300 0.085 0.000 0.850 33 M CB 2.032 34.724 32.600 0.153 0.000 1.744 33 M HN 0.843 nan 8.290 nan 0.000 0.480 34 G N 0.995 109.701 108.800 -0.156 0.000 2.498 34 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 34 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 34 G C -0.640 174.066 174.900 -0.323 0.000 1.170 34 G CA -0.549 44.179 45.100 -0.620 0.000 0.944 34 G HN 0.691 nan 8.290 nan 0.000 0.567 35 R N 1.522 121.847 120.500 -0.291 0.000 2.565 35 R HA 0.291 4.631 4.340 -0.000 0.000 0.286 35 R C 1.594 177.869 176.300 -0.043 0.000 1.256 35 R CA 0.315 56.348 56.100 -0.111 0.000 1.238 35 R CB 0.466 30.739 30.300 -0.045 0.000 1.153 35 R HN 0.684 nan 8.270 nan 0.000 0.553 36 K N 0.819 121.200 120.400 -0.031 0.000 2.439 36 K HA -0.122 4.198 4.320 -0.000 0.000 0.197 36 K C 0.983 177.587 176.600 0.007 0.000 1.041 36 K CA 0.923 57.210 56.287 0.000 0.000 0.970 36 K CB 0.283 32.793 32.500 0.016 0.000 0.773 36 K HN 0.409 nan 8.250 nan 0.000 0.479 37 Q N 1.063 120.865 119.800 0.002 0.000 2.245 37 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 37 Q C 0.601 176.606 176.000 0.008 0.000 0.955 37 Q CA 0.755 56.560 55.803 0.004 0.000 0.870 37 Q CB 0.151 28.888 28.738 -0.001 0.000 0.945 37 Q HN 0.262 nan 8.270 nan 0.000 0.461 38 K N 0.787 121.200 120.400 0.021 0.000 2.102 38 K HA 0.060 4.380 4.320 -0.000 0.000 0.244 38 K C -0.778 175.848 176.600 0.043 0.000 1.021 38 K CA -0.329 55.981 56.287 0.039 0.000 0.913 38 K CB 0.752 33.304 32.500 0.086 0.000 1.062 38 K HN -0.140 nan 8.250 nan 0.000 0.485 39 D N 0.608 121.033 120.400 0.042 0.000 2.248 39 D HA 0.188 4.828 4.640 -0.000 0.000 0.246 39 D C 0.497 176.803 176.300 0.011 0.000 1.027 39 D CA -0.233 53.767 54.000 0.001 0.000 0.853 39 D CB 1.910 42.701 40.800 -0.016 0.000 1.243 39 D HN 0.651 nan 8.370 nan 0.000 0.462 40 A N 2.139 124.837 122.820 -0.204 0.000 1.997 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 40 A C 1.398 178.912 177.584 -0.116 0.000 1.172 40 A CA 1.538 53.249 52.037 -0.543 0.000 0.645 40 A CB -0.204 18.100 19.000 -1.159 0.000 0.813 40 A HN 0.527 nan 8.150 nan 0.000 0.454 41 D N 0.209 120.591 120.400 -0.030 0.000 2.312 41 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 41 D C 0.486 176.830 176.300 0.073 0.000 0.964 41 D CA 0.906 54.933 54.000 0.045 0.000 0.877 41 D CB -0.353 40.458 40.800 0.018 0.000 0.924 41 D HN 0.442 nan 8.370 nan 0.000 0.515 42 D N -0.108 120.328 120.400 0.060 0.000 2.378 42 D HA -0.073 4.567 4.640 -0.000 0.000 0.227 42 D C -0.019 176.152 176.300 -0.214 0.000 1.012 42 D CA 0.497 54.443 54.000 -0.090 0.000 0.905 42 D CB 0.015 40.700 40.800 -0.192 0.000 0.895 42 D HN 0.304 nan 8.370 nan 0.000 0.532 43 Y N -0.608 119.723 120.300 0.052 0.000 2.446 43 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 43 Y C -1.422 174.540 175.900 0.102 0.000 1.055 43 Y CA -2.304 55.855 58.100 0.098 0.000 1.101 43 Y CB 1.352 39.917 38.460 0.174 0.000 1.221 43 Y HN -0.248 nan 8.280 nan 0.000 0.460 44 P HA -0.021 nan 4.420 nan 0.000 0.219 44 P C -0.488 176.907 177.300 0.159 0.000 1.154 44 P CA 0.889 64.078 63.100 0.147 0.000 0.826 44 P CB 0.513 32.273 31.700 0.101 0.000 0.795 45 V N 0.478 120.506 119.914 0.191 0.000 2.513 45 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 45 V C -0.235 175.942 176.094 0.138 0.000 1.035 45 V CA -0.539 61.843 62.300 0.136 0.000 0.889 45 V CB 1.764 33.640 31.823 0.089 0.000 0.988 45 V HN -0.034 nan 8.190 nan 0.000 0.440 46 Q N 4.260 124.106 119.800 0.076 0.000 2.275 46 Q HA 0.619 4.959 4.340 -0.000 0.000 0.266 46 Q C -1.895 174.077 176.000 -0.047 0.000 1.002 46 Q CA -0.437 55.348 55.803 -0.030 0.000 0.761 46 Q CB 1.961 30.737 28.738 0.064 0.000 1.255 46 Q HN 0.766 nan 8.270 nan 0.000 0.446 47 I N 2.195 122.717 120.570 -0.080 0.000 2.465 47 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 47 I C -0.522 175.738 176.117 0.237 0.000 1.014 47 I CA -0.653 60.690 61.300 0.072 0.000 1.093 47 I CB 2.328 40.366 38.000 0.063 0.000 1.267 47 I HN 0.484 nan 8.210 nan 0.000 0.431 48 S N 5.721 121.532 115.700 0.186 0.000 2.532 48 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 48 S C -0.750 173.821 174.600 -0.049 0.000 1.083 48 S CA -0.562 57.684 58.200 0.076 0.000 1.025 48 S CB 2.164 65.372 63.200 0.014 0.000 1.056 48 S HN 0.404 nan 8.310 nan 0.000 0.494 49 L N 3.537 124.543 121.223 -0.362 0.000 2.257 49 L HA 0.580 4.920 4.340 -0.000 0.000 0.290 49 L C -1.186 175.598 176.870 -0.142 0.000 1.044 49 L CA -0.109 54.517 54.840 -0.357 0.000 0.810 49 L CB -0.011 41.672 42.059 -0.626 0.000 1.193 49 L HN 0.589 nan 8.230 nan 0.000 0.425 50 I N 5.534 126.064 120.570 -0.067 0.000 2.377 50 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 50 I C -0.289 175.802 176.117 -0.045 0.000 0.987 50 I CA -0.982 60.290 61.300 -0.047 0.000 1.185 50 I CB 1.843 39.828 38.000 -0.025 0.000 1.341 50 I HN 0.233 nan 8.210 nan 0.000 0.455 51 V N 6.523 126.410 119.914 -0.045 0.000 2.530 51 V HA 0.062 4.182 4.120 -0.000 0.000 0.282 51 V C 1.023 177.096 176.094 -0.035 0.000 1.048 51 V CA 0.165 62.442 62.300 -0.039 0.000 0.997 51 V CB 1.085 32.885 31.823 -0.038 0.000 0.987 51 V HN 0.803 nan 8.190 nan 0.000 0.477 52 E N 2.882 123.058 120.200 -0.040 0.000 2.472 52 E HA 0.160 4.510 4.350 -0.000 0.000 0.196 52 E C -0.085 176.499 176.600 -0.027 0.000 1.033 52 E CA 0.183 56.561 56.400 -0.036 0.000 0.886 52 E CB 0.596 30.266 29.700 -0.050 0.000 0.944 52 E HN 0.736 nan 8.360 nan 0.000 0.492 53 E N 0.550 120.736 120.200 -0.023 0.000 2.314 53 E HA 0.234 4.584 4.350 -0.000 0.000 0.272 53 E C -1.082 175.513 176.600 -0.008 0.000 0.884 53 E CA -0.469 55.923 56.400 -0.015 0.000 0.753 53 E CB 2.123 31.814 29.700 -0.015 0.000 1.213 53 E HN -0.162 nan 8.360 nan 0.000 0.432 54 T N 1.854 116.407 114.554 -0.003 0.000 2.853 54 T HA 0.323 4.673 4.350 -0.000 0.000 0.298 54 T C 0.104 174.809 174.700 0.008 0.000 0.978 54 T CA -0.204 61.899 62.100 0.004 0.000 1.152 54 T CB 0.124 68.997 68.868 0.008 0.000 0.914 54 T HN 0.372 nan 8.240 nan 0.000 0.539 55 V N 1.241 121.163 119.914 0.013 0.000 3.230 55 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 55 V C -1.694 174.418 176.094 0.030 0.000 1.421 55 V CA -1.345 60.967 62.300 0.020 0.000 1.065 55 V CB 2.169 34.001 31.823 0.016 0.000 1.097 55 V HN 0.667 nan 8.190 nan 0.000 0.460 56 Q N 1.109 120.935 119.800 0.043 0.000 2.316 56 Q HA 0.720 5.060 4.340 -0.000 0.000 0.264 56 Q C -1.509 174.521 176.000 0.049 0.000 0.987 56 Q CA -0.592 55.244 55.803 0.055 0.000 0.852 56 Q CB 2.574 31.363 28.738 0.085 0.000 1.287 56 Q HN 0.683 nan 8.270 nan 0.000 0.448 57 L N 3.168 124.410 121.223 0.033 0.000 2.316 57 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 57 L C 0.123 177.010 176.870 0.028 0.000 1.006 57 L CA -0.760 54.093 54.840 0.021 0.000 0.836 57 L CB 1.129 43.182 42.059 -0.010 0.000 1.221 57 L HN 0.401 nan 8.230 nan 0.000 0.418 58 R N 1.926 122.449 120.500 0.037 0.000 2.679 58 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 58 R C 1.352 177.693 176.300 0.067 0.000 1.044 58 R CA -0.419 55.716 56.100 0.057 0.000 1.105 58 R CB 0.553 30.868 30.300 0.024 0.000 0.989 58 R HN 0.652 nan 8.270 nan 0.000 0.447 59 H N 1.731 120.769 119.070 -0.054 0.000 2.489 59 H HA -0.087 4.469 4.556 -0.000 0.000 0.295 59 H C 1.541 176.843 175.328 -0.042 0.000 1.082 59 H CA 1.619 57.636 56.048 -0.051 0.000 1.295 59 H CB -0.417 29.320 29.762 -0.042 0.000 1.380 59 H HN 0.788 nan 8.280 nan 0.000 0.548 60 G N 0.153 108.675 108.800 -0.464 0.000 2.422 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 60 G C 1.845 176.651 174.900 -0.157 0.000 1.140 60 G CA 0.741 45.615 45.100 -0.376 0.000 0.775 60 G HN 0.489 nan 8.290 nan 0.000 0.545 61 S N 0.174 115.821 115.700 -0.088 0.000 2.395 61 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 61 S C 2.284 176.875 174.600 -0.014 0.000 1.027 61 S CA 0.246 58.426 58.200 -0.033 0.000 0.965 61 S CB -0.092 63.104 63.200 -0.007 0.000 0.812 61 S HN 0.123 nan 8.310 nan 0.000 0.482 62 L N 1.787 122.991 121.223 -0.031 0.000 2.012 62 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 62 L C 2.583 179.455 176.870 0.002 0.000 1.073 62 L CA 1.803 56.624 54.840 -0.032 0.000 0.748 62 L CB -1.667 40.333 42.059 -0.100 0.000 0.891 62 L HN 0.282 nan 8.230 nan 0.000 0.431 63 E N 0.238 120.413 120.200 -0.042 0.000 2.031 63 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 63 E C 2.191 178.781 176.600 -0.018 0.000 0.994 63 E CA 1.718 58.095 56.400 -0.039 0.000 0.800 63 E CB -0.213 29.447 29.700 -0.067 0.000 0.752 63 E HN 0.328 nan 8.360 nan 0.000 0.447 64 A N 0.229 123.032 122.820 -0.027 0.000 1.902 64 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 64 A C 2.437 180.018 177.584 -0.005 0.000 1.181 64 A CA 2.628 54.652 52.037 -0.021 0.000 0.623 64 A CB -1.025 17.959 19.000 -0.027 0.000 0.818 64 A HN 0.451 nan 8.150 nan 0.000 0.443 65 S N -0.657 115.062 115.700 0.032 0.000 2.371 65 S HA -0.136 4.333 4.470 -0.000 0.000 0.224 65 S C 2.117 176.725 174.600 0.014 0.000 1.029 65 S CA 1.039 59.270 58.200 0.051 0.000 0.978 65 S CB -0.486 62.806 63.200 0.153 0.000 0.833 65 S HN 0.563 nan 8.310 nan 0.000 0.466 66 R N 0.500 121.071 120.500 0.117 0.000 2.073 66 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 66 R C 2.368 178.631 176.300 -0.062 0.000 1.134 66 R CA 1.546 57.667 56.100 0.035 0.000 0.952 66 R CB -0.771 29.639 30.300 0.182 0.000 0.850 66 R HN 0.479 nan 8.270 nan 0.000 0.433 67 L N 1.107 122.315 121.223 -0.024 0.000 1.971 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 67 L C 2.451 179.294 176.870 -0.045 0.000 1.072 67 L CA 2.600 57.422 54.840 -0.029 0.000 0.758 67 L CB -0.888 41.158 42.059 -0.022 0.000 0.889 67 L HN 0.325 nan 8.230 nan 0.000 0.433 68 S N -1.089 114.579 115.700 -0.054 0.000 2.469 68 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 68 S C 1.872 176.419 174.600 -0.088 0.000 0.998 68 S CA 0.840 59.002 58.200 -0.065 0.000 0.957 68 S CB -0.580 62.577 63.200 -0.073 0.000 0.764 68 S HN 0.523 nan 8.310 nan 0.000 0.514 69 A N 2.271 125.015 122.820 -0.125 0.000 1.871 69 A HA 0.134 4.454 4.320 -0.000 0.000 0.211 69 A C 2.201 179.715 177.584 -0.117 0.000 1.207 69 A CA 0.906 52.852 52.037 -0.153 0.000 0.620 69 A CB -0.959 17.880 19.000 -0.269 0.000 0.860 69 A HN 0.644 nan 8.150 nan 0.000 0.450 70 N N -0.476 118.158 118.700 -0.110 0.000 2.244 70 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 70 N C 1.970 177.455 175.510 -0.041 0.000 1.016 70 N CA 0.787 53.799 53.050 -0.062 0.000 0.866 70 N CB -0.144 38.343 38.487 0.000 0.000 0.980 70 N HN 0.434 nan 8.380 nan 0.000 0.430 71 R N -0.388 120.096 120.500 -0.027 0.000 2.193 71 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 71 R C 1.806 178.097 176.300 -0.015 0.000 1.110 71 R CA 1.250 57.341 56.100 -0.016 0.000 0.988 71 R CB -0.147 30.146 30.300 -0.011 0.000 0.871 71 R HN 0.386 nan 8.270 nan 0.000 0.458 72 H N -0.016 118.975 119.070 -0.131 0.000 2.344 72 H HA 0.091 4.647 4.556 -0.000 0.000 0.307 72 H C 1.958 177.160 175.328 -0.210 0.000 1.057 72 H CA 1.291 57.247 56.048 -0.153 0.000 1.373 72 H CB -0.152 29.516 29.762 -0.157 0.000 1.421 72 H HN 0.044 nan 8.280 nan 0.000 0.532 73 L N 0.147 121.216 121.223 -0.258 0.000 2.081 73 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 73 L C 2.297 178.934 176.870 -0.388 0.000 1.080 73 L CA 1.357 55.903 54.840 -0.490 0.000 0.754 73 L CB -0.429 41.150 42.059 -0.800 0.000 0.893 73 L HN 0.393 nan 8.230 nan 0.000 0.433 74 I N -0.148 120.308 120.570 -0.190 0.000 2.315 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 74 I C 2.653 178.693 176.117 -0.129 0.000 1.117 74 I CA 1.238 62.502 61.300 -0.060 0.000 1.404 74 I CB -0.216 37.785 38.000 0.002 0.000 1.071 74 I HN 0.250 nan 8.210 nan 0.000 0.419 75 K N 0.601 120.882 120.400 -0.198 0.000 2.217 75 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 75 K C 1.770 178.187 176.600 -0.305 0.000 1.051 75 K CA 1.102 57.262 56.287 -0.212 0.000 0.952 75 K CB 0.263 32.646 32.500 -0.194 0.000 0.736 75 K HN 0.179 nan 8.250 nan 0.000 0.453 76 E N 0.061 119.979 120.200 -0.470 0.000 2.307 76 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 76 E C 1.512 177.824 176.600 -0.480 0.000 0.975 76 E CA 0.512 56.547 56.400 -0.608 0.000 0.878 76 E CB 0.505 29.568 29.700 -1.062 0.000 0.845 76 E HN 0.327 nan 8.360 nan 0.000 0.488 77 L N -0.485 120.543 121.223 -0.325 0.000 2.766 77 L HA 0.340 4.680 4.340 -0.000 0.000 0.242 77 L C 0.676 177.528 176.870 -0.029 0.000 1.136 77 L CA 0.094 54.850 54.840 -0.140 0.000 0.933 77 L CB 0.447 42.477 42.059 -0.048 0.000 1.241 77 L HN 0.020 nan 8.230 nan 0.000 0.522 78 G N 0.965 109.733 108.800 -0.053 0.000 2.705 78 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 78 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 78 G C 0.259 175.184 174.900 0.042 0.000 1.285 78 G CA -0.352 44.741 45.100 -0.011 0.000 0.800 78 G HN 0.303 nan 8.290 nan 0.000 0.611 79 E N 0.401 120.615 120.200 0.023 0.000 2.233 79 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 79 E C 1.433 178.055 176.600 0.036 0.000 1.004 79 E CA 1.717 58.137 56.400 0.033 0.000 0.819 79 E CB 0.081 29.788 29.700 0.012 0.000 0.738 79 E HN 0.678 nan 8.360 nan 0.000 0.478 80 E N -0.066 120.151 120.200 0.028 0.000 3.157 80 E HA 0.180 4.530 4.350 -0.000 0.000 0.203 80 E C 0.057 176.668 176.600 0.019 0.000 0.982 80 E CA -0.458 55.944 56.400 0.002 0.000 1.217 80 E CB 1.141 30.838 29.700 -0.005 0.000 1.123 80 E HN 0.118 nan 8.360 nan 0.000 0.457 81 G N 0.948 109.805 108.800 0.095 0.000 2.690 81 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 81 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 81 G C -0.046 174.930 174.900 0.126 0.000 1.233 81 G CA -0.254 44.952 45.100 0.176 0.000 0.847 81 G HN 0.103 nan 8.290 nan 0.000 0.588 82 D N 0.351 120.869 120.400 0.197 0.000 2.517 82 D HA 0.361 5.001 4.640 -0.000 0.000 0.220 82 D C -0.555 176.006 176.300 0.436 0.000 1.158 82 D CA -0.149 53.983 54.000 0.220 0.000 0.992 82 D CB -0.558 40.342 40.800 0.168 0.000 1.058 82 D HN 0.396 nan 8.370 nan 0.000 0.516 83 Y N -0.871 119.565 120.300 0.227 0.000 2.741 83 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 83 Y C -1.951 173.914 175.900 -0.059 0.000 1.226 83 Y CA -1.384 56.725 58.100 0.014 0.000 1.072 83 Y CB 0.776 39.222 38.460 -0.023 0.000 1.331 83 Y HN 0.035 nan 8.280 nan 0.000 0.453 84 K N 2.769 123.097 120.400 -0.120 0.000 2.553 84 K HA 0.623 4.943 4.320 -0.000 0.000 0.250 84 K C -1.978 174.776 176.600 0.257 0.000 0.953 84 K CA -0.912 55.352 56.287 -0.038 0.000 0.800 84 K CB 2.706 35.163 32.500 -0.070 0.000 1.243 84 K HN 0.982 nan 8.250 nan 0.000 0.435 85 M N 2.186 121.962 119.600 0.292 0.000 2.383 85 M HA 0.387 4.867 4.480 -0.000 0.000 0.325 85 M C -1.481 174.989 176.300 0.284 0.000 1.092 85 M CA -0.062 55.410 55.300 0.287 0.000 0.961 85 M CB 2.506 35.255 32.600 0.249 0.000 1.672 85 M HN 0.764 nan 8.290 nan 0.000 0.438 86 T N 5.000 119.746 114.554 0.321 0.000 2.824 86 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 86 T C -1.263 173.628 174.700 0.317 0.000 0.993 86 T CA -0.576 61.705 62.100 0.301 0.000 0.967 86 T CB 1.402 70.451 68.868 0.301 0.000 0.960 86 T HN 0.621 nan 8.240 nan 0.000 0.441 87 L N 5.005 126.360 121.223 0.220 0.000 2.272 87 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 87 L C 1.458 178.315 176.870 -0.022 0.000 1.045 87 L CA -0.382 54.425 54.840 -0.054 0.000 0.842 87 L CB 0.297 42.229 42.059 -0.211 0.000 1.224 87 L HN 0.591 nan 8.230 nan 0.000 0.430 88 R N 1.844 122.329 120.500 -0.026 0.000 2.307 88 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 88 R C -0.156 176.224 176.300 0.134 0.000 1.000 88 R CA 0.094 56.254 56.100 0.100 0.000 1.023 88 R CB -0.231 30.128 30.300 0.099 0.000 0.908 88 R HN 0.363 nan 8.270 nan 0.000 0.473 89 K N 1.177 121.562 120.400 -0.026 0.000 2.095 89 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 89 K C -0.838 175.726 176.600 -0.059 0.000 0.977 89 K CA -0.678 55.638 56.287 0.047 0.000 0.900 89 K CB 0.911 33.382 32.500 -0.049 0.000 1.060 89 K HN -0.129 nan 8.250 nan 0.000 0.449 90 F N 1.547 121.470 119.950 -0.045 0.000 2.556 90 F HA 0.287 4.814 4.527 -0.000 0.000 0.314 90 F C -1.869 173.732 175.800 -0.332 0.000 1.106 90 F CA -2.302 55.580 58.000 -0.196 0.000 0.911 90 F CB 1.946 40.673 39.000 -0.455 0.000 1.190 90 F HN 0.271 nan 8.300 nan 0.000 0.448 91 P HA 0.084 nan 4.420 nan 0.000 0.263 91 P C 0.099 177.324 177.300 -0.125 0.000 1.601 91 P CA 0.247 63.302 63.100 -0.075 0.000 1.161 91 P CB 0.063 31.748 31.700 -0.025 0.000 1.730 92 H N 0.615 119.728 119.070 0.071 0.000 2.448 92 H HA 0.007 4.563 4.556 -0.000 0.000 0.292 92 H C 0.940 176.277 175.328 0.016 0.000 1.035 92 H CA 0.655 56.723 56.048 0.034 0.000 1.349 92 H CB 0.120 29.902 29.762 0.033 0.000 1.425 92 H HN 0.373 nan 8.280 nan 0.000 0.539 93 Q N 1.951 121.840 119.800 0.148 0.000 2.286 93 Q HA 0.159 4.499 4.340 -0.000 0.000 0.267 93 Q C -0.772 175.280 176.000 0.087 0.000 1.028 93 Q CA -0.078 55.798 55.803 0.123 0.000 0.901 93 Q CB 0.522 29.336 28.738 0.127 0.000 1.183 93 Q HN -0.051 nan 8.270 nan 0.000 0.392 94 V N 6.371 126.348 119.914 0.105 0.000 2.583 94 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 94 V C 0.110 176.329 176.094 0.208 0.000 1.051 94 V CA -0.354 62.005 62.300 0.098 0.000 1.010 94 V CB 0.779 32.604 31.823 0.003 0.000 0.988 94 V HN 0.725 nan 8.190 nan 0.000 0.478 95 L N 5.934 127.205 121.223 0.081 0.000 2.334 95 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 95 L C 0.080 176.986 176.870 0.061 0.000 1.014 95 L CA -0.695 54.175 54.840 0.051 0.000 0.815 95 L CB 1.661 43.581 42.059 -0.230 0.000 1.268 95 L HN 0.591 nan 8.230 nan 0.000 0.428 96 R N 1.058 121.620 120.500 0.104 0.000 2.902 96 R HA 0.727 5.067 4.340 -0.000 0.000 0.258 96 R C -1.098 175.281 176.300 0.131 0.000 1.071 96 R CA -0.943 55.174 56.100 0.029 0.000 1.024 96 R CB 2.212 32.387 30.300 -0.208 0.000 1.184 96 R HN 0.572 nan 8.270 nan 0.000 0.492 97 E N 0.842 121.069 120.200 0.046 0.000 2.321 97 E HA 0.100 4.450 4.350 -0.000 0.000 0.281 97 E C -1.556 175.043 176.600 -0.002 0.000 0.910 97 E CA -0.648 55.789 56.400 0.062 0.000 0.770 97 E CB 1.489 31.267 29.700 0.129 0.000 1.225 97 E HN 0.465 nan 8.360 nan 0.000 0.417 98 N N 4.358 123.044 118.700 -0.022 0.000 2.807 98 N HA 0.085 4.825 4.740 -0.000 0.000 0.259 98 N C -0.872 174.640 175.510 0.003 0.000 1.149 98 N CA -0.146 52.893 53.050 -0.018 0.000 1.042 98 N CB 0.191 38.660 38.487 -0.029 0.000 1.367 98 N HN 0.416 nan 8.380 nan 0.000 0.516 112 G N 1.342 110.149 108.800 0.011 0.000 3.450 112 G HA2 0.109 4.069 3.960 -0.000 0.000 0.147 112 G HA3 0.109 4.069 3.960 -0.000 0.000 0.147 112 G C 0.108 175.013 174.900 0.007 0.000 1.269 112 G CA -0.169 44.936 45.100 0.007 0.000 1.388 112 G HN 0.381 nan 8.290 nan 0.000 0.731 113 M N 1.476 121.080 119.600 0.007 0.000 2.428 113 M HA 0.360 4.840 4.480 -0.000 0.000 0.239 113 M C 1.021 177.330 176.300 0.015 0.000 1.121 113 M CA -0.181 55.123 55.300 0.007 0.000 1.019 113 M CB -0.278 32.324 32.600 0.003 0.000 1.485 113 M HN 0.338 nan 8.290 nan 0.000 0.484 114 R N 0.987 121.497 120.500 0.017 0.000 2.438 114 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 114 R C 0.415 176.733 176.300 0.031 0.000 1.077 114 R CA 0.706 56.819 56.100 0.021 0.000 1.034 114 R CB 0.474 30.784 30.300 0.017 0.000 0.993 114 R HN 0.272 nan 8.270 nan 0.000 0.459 115 A N 3.068 125.911 122.820 0.038 0.000 2.511 115 A HA -0.250 4.070 4.320 -0.000 0.000 0.297 115 A C 1.147 178.778 177.584 0.077 0.000 1.476 115 A CA 1.017 53.088 52.037 0.056 0.000 0.757 115 A CB -1.786 17.242 19.000 0.048 0.000 1.072 115 A HN 1.031 nan 8.150 nan 0.000 0.413 116 A N -0.347 122.519 122.820 0.075 0.000 2.119 116 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 116 A C 0.720 178.354 177.584 0.083 0.000 1.153 116 A CA 0.763 52.837 52.037 0.062 0.000 0.692 116 A CB -0.213 18.807 19.000 0.034 0.000 0.799 116 A HN 1.620 nan 8.150 nan 0.000 0.458 117 F N 1.728 121.671 119.950 -0.012 0.000 2.549 117 F HA 0.295 4.822 4.527 -0.000 0.000 0.400 117 F C 1.262 177.062 175.800 -0.000 0.000 1.011 117 F CA 0.066 58.055 58.000 -0.018 0.000 1.148 117 F CB -0.006 38.984 39.000 -0.017 0.000 0.993 117 F HN 0.175 nan 8.300 nan 0.000 0.540 118 G N 6.248 114.805 108.800 -0.404 0.000 2.594 118 G HA2 0.207 4.167 3.960 -0.000 0.000 0.243 118 G HA3 0.207 4.167 3.960 -0.000 0.000 0.243 118 G C -0.676 174.155 174.900 -0.115 0.000 1.229 118 G CA -0.837 44.133 45.100 -0.216 0.000 0.843 118 G HN 0.853 nan 8.290 nan 0.000 0.578 119 K N 0.091 120.488 120.400 -0.005 0.000 2.090 119 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 119 K C -0.247 176.380 176.600 0.045 0.000 1.004 119 K CA -0.798 55.521 56.287 0.054 0.000 0.919 119 K CB 1.362 33.897 32.500 0.058 0.000 1.045 119 K HN 0.292 nan 8.250 nan 0.000 0.471 120 I N 2.634 123.251 120.570 0.078 0.000 2.517 120 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 120 I C 0.952 177.089 176.117 0.034 0.000 1.106 120 I CA -0.290 61.053 61.300 0.072 0.000 1.402 120 I CB 1.115 39.168 38.000 0.089 0.000 1.399 120 I HN 0.636 nan 8.210 nan 0.000 0.535 121 V N 2.402 122.322 119.914 0.009 0.000 3.548 121 V HA 0.682 4.802 4.120 -0.000 0.000 0.279 121 V C 0.576 176.636 176.094 -0.056 0.000 1.446 121 V CA 0.496 62.787 62.300 -0.015 0.000 1.023 121 V CB 0.025 31.844 31.823 -0.006 0.000 0.820 121 V HN 0.882 nan 8.190 nan 0.000 0.438 122 G N 0.392 109.135 108.800 -0.095 0.000 2.341 122 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 122 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 122 G C -0.816 173.976 174.900 -0.181 0.000 1.274 122 G CA 0.285 45.297 45.100 -0.145 0.000 0.853 122 G HN 0.876 nan 8.290 nan 0.000 0.493 123 T N -2.698 111.707 114.554 -0.248 0.000 2.883 123 T HA 0.963 5.313 4.350 -0.000 0.000 0.301 123 T C -0.372 174.295 174.700 -0.055 0.000 1.158 123 T CA 0.130 62.130 62.100 -0.167 0.000 1.007 123 T CB 1.784 70.509 68.868 -0.239 0.000 1.186 123 T HN 2.334 nan 8.240 nan 0.000 0.499 124 A N 0.627 123.443 122.820 -0.007 0.000 2.594 124 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 124 A C -0.840 176.767 177.584 0.039 0.000 1.105 124 A CA -0.776 51.280 52.037 0.032 0.000 0.694 124 A CB 1.263 20.288 19.000 0.042 0.000 1.291 124 A HN 1.703 nan 8.150 nan 0.000 0.410 125 A N 0.810 123.651 122.820 0.034 0.000 2.304 125 A HA 0.721 5.041 4.320 -0.000 0.000 0.323 125 A C -0.139 177.474 177.584 0.048 0.000 1.195 125 A CA -0.599 51.462 52.037 0.041 0.000 0.826 125 A CB 0.608 19.611 19.000 0.006 0.000 1.184 125 A HN 0.708 nan 8.150 nan 0.000 0.496 126 R N 1.524 122.066 120.500 0.071 0.000 2.202 126 R HA 0.477 4.817 4.340 -0.000 0.000 0.334 126 R C -1.219 175.107 176.300 0.043 0.000 1.036 126 R CA -0.267 55.868 56.100 0.059 0.000 0.878 126 R CB 1.272 31.614 30.300 0.070 0.000 1.067 126 R HN 0.465 nan 8.270 nan 0.000 0.457 127 V N 4.254 124.181 119.914 0.022 0.000 2.409 127 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 127 V C -0.055 176.043 176.094 0.007 0.000 1.020 127 V CA -1.029 61.276 62.300 0.007 0.000 0.848 127 V CB 1.686 33.497 31.823 -0.019 0.000 0.990 127 V HN 0.602 nan 8.190 nan 0.000 0.430 128 Q N 2.566 122.371 119.800 0.009 0.000 2.299 128 Q HA 0.561 4.901 4.340 -0.000 0.000 0.246 128 Q C 0.400 176.399 176.000 -0.001 0.000 0.935 128 Q CA -0.269 55.538 55.803 0.008 0.000 0.887 128 Q CB 1.684 30.429 28.738 0.011 0.000 1.223 128 Q HN 0.902 nan 8.270 nan 0.000 0.439 129 A N 0.705 123.524 122.820 -0.003 0.000 2.531 129 A HA 0.385 4.705 4.320 -0.000 0.000 0.236 129 A C 1.220 178.799 177.584 -0.008 0.000 1.062 129 A CA 0.976 53.008 52.037 -0.009 0.000 0.760 129 A CB -0.421 18.574 19.000 -0.009 0.000 0.995 129 A HN 1.020 nan 8.150 nan 0.000 0.501 130 G N 1.225 110.018 108.800 -0.012 0.000 2.195 130 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 130 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 130 G C 0.079 174.975 174.900 -0.007 0.000 0.984 130 G CA 0.458 45.553 45.100 -0.008 0.000 0.633 130 G HN 0.879 nan 8.290 nan 0.000 0.525 131 E N 0.724 120.917 120.200 -0.011 0.000 2.318 131 E HA 0.447 4.797 4.350 -0.000 0.000 0.265 131 E C 0.299 176.883 176.600 -0.027 0.000 1.069 131 E CA -0.438 55.955 56.400 -0.011 0.000 0.893 131 E CB 0.412 30.107 29.700 -0.008 0.000 1.076 131 E HN 0.599 nan 8.360 nan 0.000 0.414 132 Q N 1.626 121.411 119.800 -0.024 0.000 2.296 132 Q HA 0.187 4.527 4.340 -0.000 0.000 0.257 132 Q C 0.149 176.098 176.000 -0.085 0.000 0.942 132 Q CA -0.308 55.469 55.803 -0.044 0.000 0.939 132 Q CB 1.463 30.193 28.738 -0.014 0.000 1.198 132 Q HN 0.412 nan 8.270 nan 0.000 0.429 133 L N 2.207 123.338 121.223 -0.153 0.000 2.145 133 L HA 0.311 4.651 4.340 -0.000 0.000 0.201 133 L C -0.483 176.116 176.870 -0.452 0.000 1.075 133 L CA 1.496 56.148 54.840 -0.313 0.000 0.773 133 L CB 0.393 42.235 42.059 -0.362 0.000 0.936 133 L HN 0.614 nan 8.230 nan 0.000 0.451 134 F N -1.131 118.694 119.950 -0.208 0.000 2.546 134 F HA 0.545 5.072 4.527 -0.000 0.000 0.320 134 F C -0.183 175.515 175.800 -0.170 0.000 1.076 134 F CA -0.770 57.105 58.000 -0.208 0.000 0.928 134 F CB 2.081 40.846 39.000 -0.392 0.000 1.189 134 F HN -0.420 nan 8.300 nan 0.000 0.465 135 T N 2.055 116.737 114.554 0.213 0.000 3.143 135 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 135 T C -0.994 173.689 174.700 -0.029 0.000 0.986 135 T CA -0.603 61.535 62.100 0.063 0.000 1.024 135 T CB 1.307 70.162 68.868 -0.022 0.000 1.030 135 T HN 0.718 nan 8.240 nan 0.000 0.448 136 A N 3.038 125.821 122.820 -0.061 0.000 2.337 136 A HA 0.898 5.218 4.320 -0.000 0.000 0.331 136 A C -1.639 175.609 177.584 -0.560 0.000 1.137 136 A CA -0.668 51.264 52.037 -0.176 0.000 0.807 136 A CB 0.884 19.818 19.000 -0.110 0.000 1.250 136 A HN 0.798 nan 8.150 nan 0.000 0.468 137 Y N 0.190 120.418 120.300 -0.119 0.000 2.338 137 Y HA 0.522 5.072 4.550 -0.000 0.000 0.333 137 Y C 0.420 176.049 175.900 -0.451 0.000 0.968 137 Y CA -0.647 57.280 58.100 -0.289 0.000 1.123 137 Y CB 1.820 40.002 38.460 -0.464 0.000 1.165 137 Y HN 0.987 nan 8.280 nan 0.000 0.452 138 C N 0.714 120.030 119.300 0.027 0.000 3.285 138 C HA 0.638 5.098 4.460 -0.000 0.000 0.320 138 C C -0.939 174.271 174.990 0.366 0.000 1.411 138 C CA -1.123 58.031 59.018 0.227 0.000 1.429 138 C CB 1.568 29.365 27.740 0.095 0.000 1.812 138 C HN 0.774 nan 8.230 nan 0.000 0.454 139 N N 0.647 119.541 118.700 0.323 0.000 2.493 139 N HA 0.311 5.051 4.740 -0.000 0.000 0.275 139 N C 1.365 176.946 175.510 0.119 0.000 1.186 139 N CA -0.390 52.780 53.050 0.199 0.000 0.978 139 N CB 1.536 40.111 38.487 0.147 0.000 1.184 139 N HN 0.662 nan 8.380 nan 0.000 0.487 140 V N 1.451 121.413 119.914 0.081 0.000 2.370 140 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 140 V C 1.893 178.003 176.094 0.026 0.000 1.068 140 V CA 1.777 64.105 62.300 0.046 0.000 1.061 140 V CB -0.603 31.241 31.823 0.034 0.000 0.656 140 V HN 0.657 nan 8.190 nan 0.000 0.455 141 E N 0.025 120.248 120.200 0.038 0.000 2.204 141 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 141 E C 1.300 177.916 176.600 0.027 0.000 0.989 141 E CA 1.251 57.668 56.400 0.028 0.000 0.824 141 E CB -0.134 29.594 29.700 0.047 0.000 0.756 141 E HN 0.699 nan 8.360 nan 0.000 0.477 142 D N -0.138 120.300 120.400 0.063 0.000 2.369 142 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 142 D C 1.463 177.749 176.300 -0.024 0.000 1.077 142 D CA 0.165 54.230 54.000 0.107 0.000 0.842 142 D CB 0.464 41.362 40.800 0.163 0.000 0.947 142 D HN 0.065 nan 8.370 nan 0.000 0.509 143 A N 1.258 124.044 122.820 -0.055 0.000 1.978 143 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 143 A C 2.007 179.504 177.584 -0.146 0.000 1.170 143 A CA 1.236 53.222 52.037 -0.085 0.000 0.636 143 A CB -0.097 18.873 19.000 -0.050 0.000 0.810 143 A HN -0.017 nan 8.150 nan 0.000 0.448 144 E N -0.459 119.605 120.200 -0.226 0.000 2.208 144 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 144 E C 1.707 178.152 176.600 -0.258 0.000 0.988 144 E CA 0.856 57.100 56.400 -0.261 0.000 0.828 144 E CB -0.432 29.074 29.700 -0.324 0.000 0.763 144 E HN 0.758 nan 8.360 nan 0.000 0.478 145 H N -0.088 118.925 119.070 -0.096 0.000 2.372 145 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 145 H C 2.300 177.525 175.328 -0.172 0.000 1.065 145 H CA 1.247 57.237 56.048 -0.097 0.000 1.364 145 H CB -0.494 29.170 29.762 -0.164 0.000 1.406 145 H HN 0.080 nan 8.280 nan 0.000 0.521 146 V N 1.288 121.088 119.914 -0.191 0.000 2.427 146 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 146 V C 2.006 177.738 176.094 -0.603 0.000 1.051 146 V CA 1.598 63.601 62.300 -0.495 0.000 1.048 146 V CB -0.246 31.252 31.823 -0.541 0.000 0.666 146 V HN 0.183 nan 8.190 nan 0.000 0.456 147 K N -0.280 119.928 120.400 -0.319 0.000 2.147 147 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 147 K C 2.166 178.688 176.600 -0.130 0.000 1.049 147 K CA 1.791 57.975 56.287 -0.171 0.000 0.936 147 K CB -0.090 32.361 32.500 -0.082 0.000 0.722 147 K HN 0.532 nan 8.250 nan 0.000 0.446 148 E N 0.719 120.833 120.200 -0.145 0.000 2.112 148 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 148 E C 1.668 178.097 176.600 -0.284 0.000 0.979 148 E CA 1.054 57.350 56.400 -0.173 0.000 0.814 148 E CB -0.022 29.624 29.700 -0.090 0.000 0.762 148 E HN 0.264 nan 8.360 nan 0.000 0.460 149 A N -0.058 122.623 122.820 -0.231 0.000 1.933 149 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 149 A C 2.159 179.677 177.584 -0.110 0.000 1.175 149 A CA 1.173 53.077 52.037 -0.222 0.000 0.628 149 A CB -0.906 17.957 19.000 -0.229 0.000 0.814 149 A HN 0.414 nan 8.150 nan 0.000 0.444 150 F N -0.976 118.833 119.950 -0.234 0.000 2.206 150 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 150 F C 2.665 178.254 175.800 -0.351 0.000 1.090 150 F CA 0.849 58.723 58.000 -0.211 0.000 1.323 150 F CB -0.096 38.857 39.000 -0.079 0.000 1.028 150 F HN 0.199 nan 8.300 nan 0.000 0.492 151 R N 1.196 121.550 120.500 -0.243 0.000 2.081 151 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 151 R C 2.169 177.936 176.300 -0.889 0.000 1.131 151 R CA 1.305 56.950 56.100 -0.757 0.000 0.960 151 R CB -0.178 29.906 30.300 -0.360 0.000 0.856 151 R HN 0.243 nan 8.270 nan 0.000 0.436 152 R N -0.492 119.727 120.500 -0.469 0.000 2.148 152 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 152 R C 2.186 178.327 176.300 -0.265 0.000 1.088 152 R CA 1.000 56.892 56.100 -0.347 0.000 0.985 152 R CB -0.108 30.018 30.300 -0.289 0.000 0.880 152 R HN 0.216 nan 8.270 nan 0.000 0.451 153 A N 1.241 123.924 122.820 -0.229 0.000 1.897 153 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 153 A C 1.826 179.416 177.584 0.009 0.000 1.181 153 A CA 0.915 52.894 52.037 -0.097 0.000 0.620 153 A CB -0.532 18.404 19.000 -0.106 0.000 0.821 153 A HN 0.514 nan 8.150 nan 0.000 0.443 154 Y N -0.748 119.563 120.300 0.018 0.000 2.632 154 Y HA 0.167 4.717 4.550 -0.000 0.000 0.301 154 Y C 1.339 177.243 175.900 0.006 0.000 1.172 154 Y CA 0.066 58.174 58.100 0.014 0.000 1.328 154 Y CB -1.036 37.427 38.460 0.005 0.000 1.016 154 Y HN 0.224 nan 8.280 nan 0.000 0.529 155 N N 0.974 119.750 118.700 0.127 0.000 2.422 155 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 155 N C 0.615 176.166 175.510 0.068 0.000 1.080 155 N CA 0.458 53.578 53.050 0.118 0.000 0.893 155 N CB 0.117 38.595 38.487 -0.014 0.000 0.973 155 N HN 0.531 nan 8.380 nan 0.000 0.456 156 K N 0.496 120.930 120.400 0.057 0.000 2.438 156 K HA 0.262 4.582 4.320 -0.000 0.000 0.205 156 K C 0.158 176.789 176.600 0.051 0.000 1.033 156 K CA 0.013 56.323 56.287 0.039 0.000 1.089 156 K CB 0.839 33.348 32.500 0.014 0.000 0.857 156 K HN 0.177 nan 8.250 nan 0.000 0.522 157 I N -3.830 116.785 120.570 0.074 0.000 2.689 157 I HA 0.335 4.505 4.170 -0.000 0.000 0.299 157 I C 0.973 177.122 176.117 0.054 0.000 1.059 157 I CA -0.913 60.423 61.300 0.059 0.000 1.055 157 I CB 1.985 40.023 38.000 0.064 0.000 1.243 157 I HN -0.239 nan 8.210 nan 0.000 0.425 158 T N 2.108 116.684 114.554 0.037 0.000 2.597 158 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 158 T C -1.135 173.575 174.700 0.017 0.000 1.053 158 T CA 1.738 63.854 62.100 0.028 0.000 1.165 158 T CB -1.546 67.338 68.868 0.025 0.000 0.863 158 T HN 0.667 nan 8.240 nan 0.000 0.427 159 P HA 0.321 nan 4.420 nan 0.000 0.274 159 P C -0.687 176.588 177.300 -0.041 0.000 1.256 159 P CA -0.137 62.954 63.100 -0.015 0.000 0.795 159 P CB 0.674 32.364 31.700 -0.017 0.000 1.038 160 S N -0.277 115.376 115.700 -0.077 0.000 2.584 160 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 160 S C 0.075 174.577 174.600 -0.164 0.000 1.311 160 S CA -0.296 57.809 58.200 -0.157 0.000 1.034 160 S CB 0.088 63.206 63.200 -0.137 0.000 0.939 160 S HN 0.512 nan 8.310 nan 0.000 0.513 161 C N 1.541 120.674 119.300 -0.278 0.000 2.971 161 C HA 0.634 5.094 4.460 -0.000 0.000 0.310 161 C C -0.135 174.752 174.990 -0.173 0.000 1.285 161 C CA -1.068 57.845 59.018 -0.175 0.000 1.593 161 C CB 1.523 29.217 27.740 -0.076 0.000 2.076 161 C HN 0.818 nan 8.230 nan 0.000 0.472 162 R N 0.905 121.363 120.500 -0.070 0.000 2.494 162 R HA 0.635 4.975 4.340 -0.000 0.000 0.305 162 R C -1.219 175.100 176.300 0.032 0.000 0.959 162 R CA -0.340 55.744 56.100 -0.028 0.000 0.864 162 R CB 1.213 31.502 30.300 -0.019 0.000 1.159 162 R HN 0.602 nan 8.270 nan 0.000 0.446 163 I N 2.548 123.171 120.570 0.088 0.000 2.301 163 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 163 I C -0.188 175.997 176.117 0.113 0.000 1.046 163 I CA -0.090 61.306 61.300 0.160 0.000 1.282 163 I CB 0.845 38.989 38.000 0.240 0.000 1.409 163 I HN 0.419 nan 8.210 nan 0.000 0.484 164 D N 5.037 125.498 120.400 0.102 0.000 2.278 164 D HA 0.242 4.882 4.640 -0.000 0.000 0.245 164 D C -0.846 175.502 176.300 0.081 0.000 1.052 164 D CA -0.110 53.934 54.000 0.072 0.000 0.834 164 D CB 2.137 42.964 40.800 0.045 0.000 1.194 164 D HN 0.338 nan 8.370 nan 0.000 0.481 165 S N 2.070 117.806 115.700 0.060 0.000 2.451 165 S HA 0.496 4.966 4.470 -0.000 0.000 0.301 165 S C 0.424 175.050 174.600 0.045 0.000 1.116 165 S CA -0.417 57.813 58.200 0.050 0.000 1.093 165 S CB 1.166 64.390 63.200 0.039 0.000 1.017 165 S HN 0.415 nan 8.310 nan 0.000 0.482 166 S N 4.580 120.308 115.700 0.047 0.000 2.696 166 S HA 0.332 4.802 4.470 -0.000 0.000 0.172 166 S C -2.310 172.325 174.600 0.060 0.000 0.767 166 S CA -0.210 58.022 58.200 0.053 0.000 0.856 166 S CB -1.149 62.088 63.200 0.061 0.000 0.782 166 S HN 0.587 nan 8.310 nan 0.000 0.582 167 P HA 0.515 nan 4.420 nan 0.000 0.271 167 P C -1.440 175.903 177.300 0.072 0.000 1.380 167 P CA 0.483 63.632 63.100 0.081 0.000 0.992 167 P CB 0.402 32.169 31.700 0.112 0.000 1.230 168 A N 3.103 125.956 122.820 0.055 0.000 1.897 168 A HA 0.459 4.779 4.320 -0.000 0.000 0.285 168 A C 0.604 178.209 177.584 0.034 0.000 1.261 168 A CA -0.326 51.739 52.037 0.046 0.000 0.936 168 A CB -0.284 18.741 19.000 0.043 0.000 1.240 168 A HN 0.415 nan 8.150 nan 0.000 0.434 169 G N 0.435 109.254 108.800 0.032 0.000 3.609 169 G HA2 0.255 4.215 3.960 -0.000 0.000 0.280 169 G HA3 0.255 4.215 3.960 -0.000 0.000 0.280 169 G C 0.081 174.993 174.900 0.021 0.000 1.155 169 G CA -0.149 44.965 45.100 0.025 0.000 0.876 169 G HN 0.688 nan 8.290 nan 0.000 0.535 170 N N 1.177 119.890 118.700 0.021 0.000 3.324 170 N HA 0.453 5.193 4.740 -0.000 0.000 0.302 170 N C 0.581 176.097 175.510 0.011 0.000 1.360 170 N CA -0.472 52.588 53.050 0.017 0.000 1.190 170 N CB 1.077 39.576 38.487 0.020 0.000 1.462 170 N HN 0.280 nan 8.380 nan 0.000 0.532 171 A N 0.000 122.826 122.820 0.010 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.040 52.037 0.005 0.000 0.836 171 A CB 0.000 19.004 19.000 0.007 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486