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 1vqk_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 0.000 176.652 176.600 0.086 0.000 0.988 1 K CA 0.000 56.337 56.287 0.083 0.000 0.838 1 K CB 0.000 32.593 32.500 0.154 0.000 1.064 2 P HA 0.187 nan 4.420 nan 0.000 0.268 2 P C 0.383 177.731 177.300 0.080 0.000 1.205 2 P CA -0.259 62.867 63.100 0.044 0.000 0.771 2 P CB 0.716 32.420 31.700 0.007 0.000 0.858 3 A N 1.760 124.627 122.820 0.078 0.000 2.119 3 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 3 A C 2.013 179.638 177.584 0.068 0.000 1.152 3 A CA 1.222 53.328 52.037 0.115 0.000 0.708 3 A CB -1.168 17.880 19.000 0.080 0.000 0.805 3 A HN 0.611 nan 8.150 nan 0.000 0.460 4 S N -0.274 115.435 115.700 0.015 0.000 2.440 4 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 4 S C 1.770 176.321 174.600 -0.082 0.000 1.010 4 S CA 1.653 59.839 58.200 -0.022 0.000 0.972 4 S CB -0.611 62.572 63.200 -0.029 0.000 0.774 4 S HN 0.549 nan 8.310 nan 0.000 0.501 5 M N -0.571 118.937 119.600 -0.153 0.000 2.419 5 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 5 M C 0.834 176.776 176.300 -0.597 0.000 1.082 5 M CA 1.226 56.266 55.300 -0.434 0.000 1.119 5 M CB -0.068 32.131 32.600 -0.669 0.000 1.398 5 M HN 0.426 nan 8.290 nan 0.000 0.453 6 Y N -1.694 118.608 120.300 0.003 0.000 2.540 6 Y HA 0.191 4.741 4.550 -0.000 0.000 0.257 6 Y C 1.976 177.883 175.900 0.012 0.000 1.090 6 Y CA -0.557 57.547 58.100 0.008 0.000 1.242 6 Y CB 0.004 38.475 38.460 0.019 0.000 1.325 6 Y HN 0.094 nan 8.280 nan 0.000 0.544 7 R N 0.613 121.192 120.500 0.132 0.000 2.159 7 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 7 R C -0.668 175.669 176.300 0.061 0.000 1.131 7 R CA 1.287 57.438 56.100 0.086 0.000 0.982 7 R CB -0.501 29.831 30.300 0.054 0.000 0.868 7 R HN 0.114 nan 8.270 nan 0.000 0.453 8 D N 1.202 121.630 120.400 0.047 0.000 2.294 8 D HA 0.233 4.873 4.640 -0.000 0.000 0.250 8 D C 0.042 176.368 176.300 0.044 0.000 1.058 8 D CA -0.436 53.584 54.000 0.032 0.000 0.950 8 D CB 1.509 42.316 40.800 0.012 0.000 1.158 8 D HN 0.082 nan 8.370 nan 0.000 0.453 9 I N 1.713 122.304 120.570 0.036 0.000 2.243 9 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 9 I C 0.060 176.194 176.117 0.029 0.000 1.140 9 I CA -0.186 61.138 61.300 0.041 0.000 1.289 9 I CB -0.179 37.844 38.000 0.038 0.000 1.498 9 I HN 0.225 nan 8.210 nan 0.000 0.561 10 D N 2.681 123.096 120.400 0.026 0.000 2.538 10 D HA 0.215 4.855 4.640 -0.000 0.000 0.231 10 D C 0.012 176.319 176.300 0.011 0.000 1.229 10 D CA -0.289 53.718 54.000 0.012 0.000 0.828 10 D CB 0.417 41.216 40.800 -0.002 0.000 1.035 10 D HN 0.209 nan 8.370 nan 0.000 0.495 11 K N 0.088 120.502 120.400 0.024 0.000 2.536 11 K HA 0.496 4.816 4.320 -0.000 0.000 0.269 11 K C -2.806 173.817 176.600 0.038 0.000 0.965 11 K CA -1.905 54.394 56.287 0.020 0.000 0.860 11 K CB 1.692 34.198 32.500 0.010 0.000 1.423 11 K HN -0.154 nan 8.250 nan 0.000 0.438 12 P HA 0.042 nan 4.420 nan 0.000 0.271 12 P C -1.157 176.205 177.300 0.103 0.000 1.233 12 P CA -0.384 62.753 63.100 0.061 0.000 0.789 12 P CB 0.382 32.117 31.700 0.058 0.000 0.951 13 A N 1.660 124.547 122.820 0.111 0.000 2.454 13 A HA 0.171 4.491 4.320 -0.000 0.000 0.260 13 A C -0.900 176.821 177.584 0.228 0.000 1.106 13 A CA 0.219 52.339 52.037 0.139 0.000 0.780 13 A CB -0.789 18.269 19.000 0.097 0.000 1.044 13 A HN 0.539 nan 8.150 nan 0.000 0.498 14 Y N 3.328 123.670 120.300 0.071 0.000 2.787 14 Y HA 0.384 4.934 4.550 -0.000 0.000 0.352 14 Y C 1.106 177.057 175.900 0.084 0.000 1.027 14 Y CA -0.224 57.928 58.100 0.086 0.000 1.219 14 Y CB 1.062 39.578 38.460 0.092 0.000 1.110 14 Y HN 0.734 nan 8.280 nan 0.000 0.614 15 T N -0.835 113.719 114.554 0.000 0.000 2.986 15 T HA 0.258 4.608 4.350 -0.000 0.000 0.264 15 T C 0.394 175.046 174.700 -0.078 0.000 0.964 15 T CA -0.314 61.759 62.100 -0.045 0.000 0.895 15 T CB 0.065 68.942 68.868 0.016 0.000 1.163 15 T HN 0.193 nan 8.240 nan 0.000 0.517 16 R N 2.983 123.454 120.500 -0.048 0.000 2.435 16 R HA 0.264 4.604 4.340 -0.000 0.000 0.325 16 R C 1.119 177.384 176.300 -0.059 0.000 1.149 16 R CA -0.227 55.882 56.100 0.014 0.000 0.995 16 R CB -0.169 30.280 30.300 0.248 0.000 1.008 16 R HN 0.376 nan 8.270 nan 0.000 0.470 17 R N 2.034 122.475 120.500 -0.098 0.000 2.159 17 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 17 R C 1.337 177.541 176.300 -0.159 0.000 1.131 17 R CA 1.100 57.132 56.100 -0.114 0.000 0.982 17 R CB 0.175 30.419 30.300 -0.093 0.000 0.868 17 R HN 0.626 nan 8.270 nan 0.000 0.453 18 E N -0.374 119.660 120.200 -0.276 0.000 2.418 18 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 18 E C 0.471 176.717 176.600 -0.589 0.000 1.026 18 E CA 1.008 57.121 56.400 -0.479 0.000 0.862 18 E CB -0.091 29.199 29.700 -0.683 0.000 0.799 18 E HN 0.513 nan 8.360 nan 0.000 0.518 19 Y N 0.186 120.461 120.300 -0.041 0.000 2.626 19 Y HA 0.431 4.981 4.550 -0.000 0.000 0.248 19 Y C 0.613 176.500 175.900 -0.020 0.000 1.147 19 Y CA -0.484 57.603 58.100 -0.021 0.000 1.219 19 Y CB 0.988 39.445 38.460 -0.005 0.000 1.279 19 Y HN -0.138 nan 8.280 nan 0.000 0.541 20 I N 0.958 121.550 120.570 0.036 0.000 2.533 20 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 20 I C -0.390 175.722 176.117 -0.008 0.000 1.056 20 I CA -0.740 60.561 61.300 0.000 0.000 1.057 20 I CB 2.331 40.225 38.000 -0.177 0.000 1.240 20 I HN -0.025 nan 8.210 nan 0.000 0.423 21 T N 0.433 115.004 114.554 0.029 0.000 2.916 21 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 21 T C 0.552 175.268 174.700 0.028 0.000 1.064 21 T CA -0.127 61.982 62.100 0.016 0.000 1.011 21 T CB 1.884 70.764 68.868 0.020 0.000 1.152 21 T HN 1.126 nan 8.240 nan 0.000 0.510 22 G N 0.972 109.781 108.800 0.014 0.000 2.137 22 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.237 22 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.237 22 G C 0.028 174.933 174.900 0.009 0.000 1.002 22 G CA -0.035 45.076 45.100 0.019 0.000 0.702 22 G HN 1.012 nan 8.290 nan 0.000 0.515 23 I N 1.714 122.279 120.570 -0.009 0.000 2.517 23 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 23 I C -1.194 174.900 176.117 -0.039 0.000 1.106 23 I CA -1.692 59.590 61.300 -0.030 0.000 1.402 23 I CB 0.514 38.484 38.000 -0.051 0.000 1.399 23 I HN -0.051 nan 8.210 nan 0.000 0.535 24 P HA 0.088 nan 4.420 nan 0.000 0.268 24 P C 0.244 177.494 177.300 -0.083 0.000 1.208 24 P CA -0.252 62.822 63.100 -0.043 0.000 0.777 24 P CB 0.476 32.160 31.700 -0.027 0.000 0.875 25 G N 0.804 109.582 108.800 -0.036 0.000 2.569 25 G HA2 0.302 4.262 3.960 -0.000 0.000 0.249 25 G HA3 0.302 4.262 3.960 -0.000 0.000 0.249 25 G C -0.046 174.825 174.900 -0.049 0.000 1.216 25 G CA -0.281 44.800 45.100 -0.032 0.000 0.845 25 G HN 0.521 nan 8.290 nan 0.000 0.568 26 S N -0.570 115.109 115.700 -0.034 0.000 2.576 26 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 26 S C 1.198 175.939 174.600 0.235 0.000 1.339 26 S CA -0.374 57.861 58.200 0.059 0.000 1.039 26 S CB 0.747 63.981 63.200 0.057 0.000 0.902 26 S HN 0.532 nan 8.310 nan 0.000 0.516 27 K N 2.750 123.404 120.400 0.423 0.000 2.374 27 K HA 0.282 4.602 4.320 -0.000 0.000 0.196 27 K C -0.210 176.435 176.600 0.074 0.000 1.023 27 K CA 0.106 56.486 56.287 0.154 0.000 1.103 27 K CB 0.032 32.535 32.500 0.004 0.000 0.848 27 K HN 0.601 nan 8.250 nan 0.000 0.528 28 I N 1.599 122.221 120.570 0.087 0.000 2.505 28 I HA -0.038 4.132 4.170 -0.000 0.000 0.287 28 I C 1.313 177.453 176.117 0.039 0.000 1.104 28 I CA -0.283 61.022 61.300 0.009 0.000 1.387 28 I CB 1.249 39.219 38.000 -0.051 0.000 1.404 28 I HN 0.130 nan 8.210 nan 0.000 0.528 29 A N 6.129 128.960 122.820 0.018 0.000 1.930 29 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 29 A C 0.765 178.387 177.584 0.064 0.000 1.176 29 A CA 1.070 53.133 52.037 0.042 0.000 0.632 29 A CB 0.069 19.087 19.000 0.030 0.000 0.819 29 A HN 0.794 nan 8.150 nan 0.000 0.445 30 Q N -3.148 116.675 119.800 0.038 0.000 2.391 30 Q HA 0.489 4.829 4.340 -0.000 0.000 0.279 30 Q C -0.904 175.099 176.000 0.006 0.000 1.028 30 Q CA -0.497 55.354 55.803 0.080 0.000 0.836 30 Q CB 1.522 30.303 28.738 0.071 0.000 1.414 30 Q HN 0.459 nan 8.270 nan 0.000 0.397 31 H N -0.335 118.740 119.070 0.009 0.000 2.750 31 H HA 0.275 4.831 4.556 -0.000 0.000 0.263 31 H C -0.624 174.734 175.328 0.050 0.000 0.964 31 H CA 0.311 56.333 56.048 -0.044 0.000 1.205 31 H CB 0.947 30.631 29.762 -0.130 0.000 1.454 31 H HN 0.110 nan 8.280 nan 0.000 0.503 32 K N 1.056 121.565 120.400 0.181 0.000 2.450 32 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 32 K C -1.004 175.667 176.600 0.119 0.000 0.953 32 K CA -0.274 56.106 56.287 0.155 0.000 0.844 32 K CB 2.497 35.084 32.500 0.145 0.000 1.103 32 K HN -0.001 nan 8.250 nan 0.000 0.429 33 M N 0.346 120.023 119.600 0.129 0.000 2.852 33 M HA 0.527 5.007 4.480 -0.000 0.000 0.301 33 M C 0.703 177.022 176.300 0.031 0.000 1.229 33 M CA -0.093 55.271 55.300 0.107 0.000 0.832 33 M CB 1.810 34.512 32.600 0.171 0.000 1.726 33 M HN 0.838 nan 8.290 nan 0.000 0.497 34 G N 0.729 109.466 108.800 -0.104 0.000 2.539 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 34 G C -0.730 173.988 174.900 -0.303 0.000 1.233 34 G CA -0.524 44.227 45.100 -0.581 0.000 0.936 34 G HN 0.702 nan 8.290 nan 0.000 0.571 35 R N 1.260 121.597 120.500 -0.272 0.000 2.408 35 R HA 0.275 4.615 4.340 -0.000 0.000 0.308 35 R C 1.360 177.643 176.300 -0.029 0.000 1.210 35 R CA 0.321 56.360 56.100 -0.101 0.000 1.115 35 R CB 0.414 30.689 30.300 -0.042 0.000 1.127 35 R HN 0.660 nan 8.270 nan 0.000 0.523 36 K N 1.155 121.546 120.400 -0.015 0.000 2.505 36 K HA -0.047 4.273 4.320 -0.000 0.000 0.192 36 K C 0.654 177.264 176.600 0.018 0.000 1.025 36 K CA 0.626 56.922 56.287 0.015 0.000 1.086 36 K CB 0.411 32.929 32.500 0.031 0.000 0.840 36 K HN 0.453 nan 8.250 nan 0.000 0.514 37 Q N 0.708 120.515 119.800 0.012 0.000 2.384 37 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 37 Q C 0.021 176.029 176.000 0.014 0.000 0.904 37 Q CA 0.152 55.962 55.803 0.010 0.000 0.933 37 Q CB 0.577 29.317 28.738 0.004 0.000 1.077 37 Q HN 0.214 nan 8.270 nan 0.000 0.522 38 K N 0.976 121.393 120.400 0.029 0.000 2.123 38 K HA 0.158 4.478 4.320 -0.000 0.000 0.248 38 K C -0.941 175.688 176.600 0.048 0.000 0.969 38 K CA -0.588 55.725 56.287 0.044 0.000 0.882 38 K CB 1.140 33.693 32.500 0.089 0.000 1.080 38 K HN -0.151 nan 8.250 nan 0.000 0.441 39 D N 1.252 121.671 120.400 0.032 0.000 2.253 39 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 39 D C 0.513 176.811 176.300 -0.004 0.000 1.049 39 D CA -0.145 53.850 54.000 -0.008 0.000 0.929 39 D CB 1.799 42.586 40.800 -0.021 0.000 1.176 39 D HN 0.669 nan 8.370 nan 0.000 0.437 40 A N 1.447 124.139 122.820 -0.214 0.000 2.119 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 40 A C 1.350 178.848 177.584 -0.143 0.000 1.153 40 A CA 0.990 52.704 52.037 -0.538 0.000 0.692 40 A CB -0.098 18.069 19.000 -1.389 0.000 0.799 40 A HN 0.471 nan 8.150 nan 0.000 0.458 41 D N 0.600 120.969 120.400 -0.052 0.000 2.269 41 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 41 D C 0.316 176.640 176.300 0.041 0.000 0.963 41 D CA 0.870 54.878 54.000 0.014 0.000 0.864 41 D CB -0.287 40.512 40.800 -0.002 0.000 0.936 41 D HN 0.415 nan 8.370 nan 0.000 0.505 42 D N -0.125 120.290 120.400 0.025 0.000 2.363 42 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 42 D C -0.105 176.057 176.300 -0.230 0.000 1.020 42 D CA 0.422 54.356 54.000 -0.110 0.000 0.892 42 D CB 0.027 40.704 40.800 -0.205 0.000 0.900 42 D HN 0.299 nan 8.370 nan 0.000 0.531 43 Y N -0.565 119.755 120.300 0.033 0.000 2.429 43 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 43 Y C -1.510 174.445 175.900 0.092 0.000 1.004 43 Y CA -2.239 55.911 58.100 0.083 0.000 1.075 43 Y CB 1.651 40.205 38.460 0.155 0.000 1.214 43 Y HN -0.243 nan 8.280 nan 0.000 0.455 44 P HA -0.009 nan 4.420 nan 0.000 0.227 44 P C -0.566 176.829 177.300 0.159 0.000 1.161 44 P CA 0.864 64.051 63.100 0.145 0.000 0.788 44 P CB 0.529 32.288 31.700 0.098 0.000 0.822 45 V N 0.297 120.334 119.914 0.204 0.000 2.604 45 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 45 V C -0.351 175.842 176.094 0.166 0.000 1.043 45 V CA -0.566 61.824 62.300 0.150 0.000 0.888 45 V CB 2.061 33.944 31.823 0.100 0.000 0.995 45 V HN -0.095 nan 8.190 nan 0.000 0.429 46 Q N 4.568 124.433 119.800 0.109 0.000 2.337 46 Q HA 0.599 4.939 4.340 -0.000 0.000 0.260 46 Q C -1.850 174.142 176.000 -0.014 0.000 0.982 46 Q CA -0.376 55.447 55.803 0.033 0.000 0.734 46 Q CB 1.592 30.422 28.738 0.154 0.000 1.272 46 Q HN 0.783 nan 8.270 nan 0.000 0.461 47 I N 2.077 122.614 120.570 -0.055 0.000 2.433 47 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 47 I C -0.318 175.933 176.117 0.224 0.000 1.001 47 I CA -0.665 60.672 61.300 0.062 0.000 1.119 47 I CB 2.201 40.214 38.000 0.022 0.000 1.289 47 I HN 0.467 nan 8.210 nan 0.000 0.438 48 S N 5.444 121.273 115.700 0.216 0.000 2.568 48 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 48 S C -0.819 173.810 174.600 0.048 0.000 1.082 48 S CA -0.557 57.731 58.200 0.148 0.000 1.009 48 S CB 2.161 65.386 63.200 0.041 0.000 1.069 48 S HN 0.402 nan 8.310 nan 0.000 0.500 49 L N 3.193 124.257 121.223 -0.265 0.000 2.262 49 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 49 L C -1.254 175.552 176.870 -0.108 0.000 1.035 49 L CA -0.092 54.570 54.840 -0.297 0.000 0.820 49 L CB -0.014 41.673 42.059 -0.620 0.000 1.204 49 L HN 0.572 nan 8.230 nan 0.000 0.424 50 I N 5.598 126.142 120.570 -0.044 0.000 2.336 50 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 50 I C -0.259 175.840 176.117 -0.031 0.000 0.991 50 I CA -0.974 60.308 61.300 -0.030 0.000 1.227 50 I CB 1.790 39.783 38.000 -0.012 0.000 1.366 50 I HN 0.225 nan 8.210 nan 0.000 0.466 51 V N 6.746 126.641 119.914 -0.030 0.000 2.555 51 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 51 V C 1.130 177.207 176.094 -0.028 0.000 1.044 51 V CA 0.135 62.418 62.300 -0.028 0.000 1.026 51 V CB 0.972 32.781 31.823 -0.023 0.000 0.981 51 V HN 0.800 nan 8.190 nan 0.000 0.480 52 E N 2.765 122.943 120.200 -0.037 0.000 2.442 52 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 52 E C 0.080 176.665 176.600 -0.024 0.000 1.030 52 E CA 0.298 56.678 56.400 -0.034 0.000 0.869 52 E CB 0.528 30.199 29.700 -0.049 0.000 0.857 52 E HN 0.746 nan 8.360 nan 0.000 0.505 53 E N 0.389 120.577 120.200 -0.020 0.000 2.343 53 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 53 E C -0.967 175.630 176.600 -0.004 0.000 0.895 53 E CA -0.529 55.864 56.400 -0.011 0.000 0.767 53 E CB 2.093 31.786 29.700 -0.012 0.000 1.248 53 E HN -0.175 nan 8.360 nan 0.000 0.440 54 T N 1.446 116.001 114.554 0.001 0.000 2.884 54 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 54 T C 0.009 174.717 174.700 0.012 0.000 0.998 54 T CA -0.332 61.772 62.100 0.008 0.000 1.124 54 T CB 0.391 69.265 68.868 0.011 0.000 0.931 54 T HN 0.374 nan 8.240 nan 0.000 0.531 55 V N 1.064 120.988 119.914 0.017 0.000 3.258 55 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 55 V C -1.808 174.306 176.094 0.034 0.000 1.489 55 V CA -1.332 60.983 62.300 0.025 0.000 1.062 55 V CB 2.084 33.919 31.823 0.021 0.000 1.116 55 V HN 0.687 nan 8.190 nan 0.000 0.464 56 Q N 0.842 120.670 119.800 0.047 0.000 2.333 56 Q HA 0.748 5.088 4.340 -0.000 0.000 0.267 56 Q C -1.628 174.403 176.000 0.051 0.000 1.012 56 Q CA -0.593 55.243 55.803 0.056 0.000 0.824 56 Q CB 2.713 31.502 28.738 0.085 0.000 1.290 56 Q HN 0.679 nan 8.270 nan 0.000 0.449 57 L N 3.002 124.246 121.223 0.034 0.000 2.342 57 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 57 L C 0.019 176.905 176.870 0.026 0.000 0.997 57 L CA -0.754 54.101 54.840 0.024 0.000 0.838 57 L CB 1.276 43.335 42.059 0.000 0.000 1.224 57 L HN 0.387 nan 8.230 nan 0.000 0.416 58 R N 2.080 122.598 120.500 0.029 0.000 2.679 58 R HA 0.020 4.360 4.340 -0.000 0.000 0.268 58 R C 1.328 177.654 176.300 0.044 0.000 1.044 58 R CA -0.419 55.706 56.100 0.042 0.000 1.105 58 R CB 0.547 30.845 30.300 -0.004 0.000 0.989 58 R HN 0.659 nan 8.270 nan 0.000 0.447 59 H N 1.949 120.986 119.070 -0.055 0.000 2.460 59 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 59 H C 1.560 176.864 175.328 -0.040 0.000 1.103 59 H CA 1.676 57.693 56.048 -0.051 0.000 1.292 59 H CB -0.463 29.274 29.762 -0.041 0.000 1.376 59 H HN 0.800 nan 8.280 nan 0.000 0.531 60 G N -0.041 108.420 108.800 -0.565 0.000 2.443 60 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 60 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 60 G C 1.731 176.530 174.900 -0.168 0.000 1.131 60 G CA 0.719 45.575 45.100 -0.407 0.000 0.775 60 G HN 0.495 nan 8.290 nan 0.000 0.547 61 S N 0.045 115.683 115.700 -0.104 0.000 2.421 61 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 61 S C 2.221 176.814 174.600 -0.011 0.000 1.035 61 S CA -0.002 58.175 58.200 -0.038 0.000 0.953 61 S CB -0.023 63.171 63.200 -0.010 0.000 0.810 61 S HN 0.119 nan 8.310 nan 0.000 0.497 62 L N 1.879 123.088 121.223 -0.024 0.000 2.017 62 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 62 L C 2.588 179.464 176.870 0.010 0.000 1.073 62 L CA 1.787 56.619 54.840 -0.014 0.000 0.745 62 L CB -1.592 40.410 42.059 -0.095 0.000 0.894 62 L HN 0.287 nan 8.230 nan 0.000 0.432 63 E N 0.245 120.423 120.200 -0.035 0.000 2.077 63 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 63 E C 2.164 178.755 176.600 -0.016 0.000 0.989 63 E CA 1.616 57.997 56.400 -0.031 0.000 0.800 63 E CB -0.087 29.583 29.700 -0.050 0.000 0.746 63 E HN 0.345 nan 8.360 nan 0.000 0.452 64 A N 0.195 123.001 122.820 -0.024 0.000 1.873 64 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 64 A C 2.430 180.002 177.584 -0.019 0.000 1.186 64 A CA 2.366 54.389 52.037 -0.024 0.000 0.616 64 A CB -1.006 17.977 19.000 -0.029 0.000 0.823 64 A HN 0.441 nan 8.150 nan 0.000 0.442 65 S N -0.286 115.419 115.700 0.008 0.000 2.355 65 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 65 S C 2.117 176.665 174.600 -0.087 0.000 1.031 65 S CA 1.176 59.367 58.200 -0.015 0.000 0.993 65 S CB -0.571 62.675 63.200 0.078 0.000 0.859 65 S HN 0.564 nan 8.310 nan 0.000 0.453 66 R N 0.508 121.039 120.500 0.052 0.000 2.091 66 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 66 R C 2.361 178.631 176.300 -0.050 0.000 1.136 66 R CA 1.553 57.662 56.100 0.015 0.000 0.959 66 R CB -0.642 29.797 30.300 0.232 0.000 0.856 66 R HN 0.485 nan 8.270 nan 0.000 0.437 67 L N 0.960 122.169 121.223 -0.023 0.000 1.994 67 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 67 L C 2.373 179.217 176.870 -0.043 0.000 1.071 67 L CA 2.430 57.255 54.840 -0.024 0.000 0.745 67 L CB -0.689 41.360 42.059 -0.018 0.000 0.892 67 L HN 0.293 nan 8.230 nan 0.000 0.431 68 S N -1.083 114.580 115.700 -0.061 0.000 2.507 68 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 68 S C 1.772 176.316 174.600 -0.092 0.000 0.988 68 S CA 0.671 58.830 58.200 -0.070 0.000 0.944 68 S CB -0.525 62.626 63.200 -0.082 0.000 0.762 68 S HN 0.488 nan 8.310 nan 0.000 0.526 69 A N 2.693 125.438 122.820 -0.126 0.000 1.884 69 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 69 A C 2.175 179.705 177.584 -0.089 0.000 1.265 69 A CA 0.760 52.711 52.037 -0.144 0.000 0.626 69 A CB -0.991 17.845 19.000 -0.275 0.000 0.943 69 A HN 0.568 nan 8.150 nan 0.000 0.466 70 N N -0.122 118.535 118.700 -0.073 0.000 2.205 70 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 70 N C 2.011 177.510 175.510 -0.019 0.000 1.015 70 N CA 1.328 54.364 53.050 -0.022 0.000 0.862 70 N CB -0.196 38.318 38.487 0.045 0.000 0.986 70 N HN 0.501 nan 8.380 nan 0.000 0.429 71 R N -0.262 120.229 120.500 -0.014 0.000 2.091 71 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 71 R C 2.235 178.522 176.300 -0.022 0.000 1.136 71 R CA 1.798 57.892 56.100 -0.010 0.000 0.959 71 R CB -0.423 29.873 30.300 -0.007 0.000 0.856 71 R HN 0.372 nan 8.270 nan 0.000 0.437 72 H N 0.340 119.337 119.070 -0.122 0.000 2.326 72 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 72 H C 1.965 177.173 175.328 -0.202 0.000 1.081 72 H CA 1.917 57.876 56.048 -0.149 0.000 1.334 72 H CB -0.231 29.437 29.762 -0.157 0.000 1.385 72 H HN 0.150 nan 8.280 nan 0.000 0.504 73 L N -0.154 120.918 121.223 -0.252 0.000 2.187 73 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 73 L C 2.196 178.863 176.870 -0.339 0.000 1.100 73 L CA 1.005 55.565 54.840 -0.467 0.000 0.765 73 L CB -0.295 41.317 42.059 -0.745 0.000 0.904 73 L HN 0.397 nan 8.230 nan 0.000 0.437 74 I N -0.349 120.129 120.570 -0.154 0.000 2.400 74 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 74 I C 2.608 178.659 176.117 -0.111 0.000 1.109 74 I CA 0.953 62.231 61.300 -0.036 0.000 1.425 74 I CB -0.218 37.790 38.000 0.014 0.000 1.094 74 I HN 0.194 nan 8.210 nan 0.000 0.425 75 K N 0.806 121.102 120.400 -0.174 0.000 2.283 75 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 75 K C 1.629 178.059 176.600 -0.284 0.000 1.048 75 K CA 1.234 57.407 56.287 -0.191 0.000 0.948 75 K CB 0.250 32.646 32.500 -0.173 0.000 0.742 75 K HN 0.214 nan 8.250 nan 0.000 0.458 76 E N -0.090 119.847 120.200 -0.439 0.000 2.389 76 E HA 0.061 4.411 4.350 -0.000 0.000 0.199 76 E C 1.533 177.875 176.600 -0.431 0.000 0.978 76 E CA 0.373 56.432 56.400 -0.568 0.000 0.912 76 E CB 0.592 29.700 29.700 -0.986 0.000 0.907 76 E HN 0.326 nan 8.360 nan 0.000 0.494 77 L N -0.837 120.224 121.223 -0.271 0.000 2.781 77 L HA 0.351 4.691 4.340 -0.000 0.000 0.245 77 L C 0.733 177.605 176.870 0.003 0.000 1.118 77 L CA 0.193 54.975 54.840 -0.097 0.000 0.918 77 L CB 0.683 42.739 42.059 -0.005 0.000 1.246 77 L HN 0.026 nan 8.230 nan 0.000 0.526 78 G N 1.066 109.855 108.800 -0.018 0.000 2.663 78 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 78 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 78 G C 0.003 174.938 174.900 0.059 0.000 1.246 78 G CA -0.587 44.520 45.100 0.011 0.000 0.795 78 G HN 0.261 nan 8.290 nan 0.000 0.627 79 E N 0.202 120.421 120.200 0.031 0.000 2.501 79 E HA 0.009 4.359 4.350 -0.000 0.000 0.203 79 E C 1.197 177.813 176.600 0.027 0.000 1.072 79 E CA 1.396 57.817 56.400 0.035 0.000 0.885 79 E CB 0.066 29.775 29.700 0.015 0.000 0.813 79 E HN 0.667 nan 8.360 nan 0.000 0.556 80 E N -0.733 119.485 120.200 0.029 0.000 2.858 80 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 80 E C 0.317 176.918 176.600 0.003 0.000 0.952 80 E CA -0.306 56.090 56.400 -0.007 0.000 1.294 80 E CB 1.016 30.713 29.700 -0.004 0.000 1.048 80 E HN 0.142 nan 8.360 nan 0.000 0.485 81 G N 1.452 110.302 108.800 0.084 0.000 2.568 81 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.231 81 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.231 81 G C -0.103 174.862 174.900 0.108 0.000 1.261 81 G CA 0.025 45.225 45.100 0.167 0.000 0.855 81 G HN 0.086 nan 8.290 nan 0.000 0.576 82 D N 0.681 121.186 120.400 0.176 0.000 2.551 82 D HA 0.363 5.003 4.640 -0.000 0.000 0.223 82 D C -0.263 176.296 176.300 0.433 0.000 1.144 82 D CA -0.029 54.100 54.000 0.216 0.000 1.025 82 D CB -0.563 40.336 40.800 0.165 0.000 1.085 82 D HN 0.426 nan 8.370 nan 0.000 0.506 83 Y N -0.824 119.609 120.300 0.222 0.000 2.725 83 Y HA 0.536 5.086 4.550 -0.000 0.000 0.333 83 Y C -1.885 173.969 175.900 -0.076 0.000 1.242 83 Y CA -1.445 56.653 58.100 -0.003 0.000 1.059 83 Y CB 0.914 39.362 38.460 -0.020 0.000 1.306 83 Y HN 0.054 nan 8.280 nan 0.000 0.454 84 K N 2.354 122.736 120.400 -0.030 0.000 2.561 84 K HA 0.610 4.930 4.320 -0.000 0.000 0.254 84 K C -2.087 174.681 176.600 0.281 0.000 0.942 84 K CA -0.902 55.400 56.287 0.025 0.000 0.818 84 K CB 2.632 35.111 32.500 -0.035 0.000 1.306 84 K HN 0.996 nan 8.250 nan 0.000 0.435 85 M N 2.008 121.788 119.600 0.301 0.000 2.464 85 M HA 0.427 4.907 4.480 -0.000 0.000 0.308 85 M C -1.560 174.904 176.300 0.273 0.000 1.127 85 M CA -0.143 55.325 55.300 0.281 0.000 0.913 85 M CB 2.773 35.541 32.600 0.280 0.000 1.689 85 M HN 0.814 nan 8.290 nan 0.000 0.445 86 T N 4.312 119.033 114.554 0.278 0.000 2.861 86 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 86 T C -1.439 173.374 174.700 0.189 0.000 1.003 86 T CA -0.588 61.655 62.100 0.238 0.000 0.977 86 T CB 1.623 70.639 68.868 0.247 0.000 0.996 86 T HN 0.598 nan 8.240 nan 0.000 0.448 87 L N 4.563 125.821 121.223 0.059 0.000 2.283 87 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 87 L C 1.431 178.214 176.870 -0.144 0.000 1.033 87 L CA -0.467 54.210 54.840 -0.271 0.000 0.848 87 L CB 0.371 42.164 42.059 -0.444 0.000 1.226 87 L HN 0.619 nan 8.230 nan 0.000 0.429 88 R N 1.806 122.238 120.500 -0.114 0.000 2.276 88 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 88 R C -0.190 176.161 176.300 0.085 0.000 1.017 88 R CA 0.117 56.246 56.100 0.048 0.000 1.010 88 R CB -0.190 30.149 30.300 0.066 0.000 0.900 88 R HN 0.341 nan 8.270 nan 0.000 0.469 89 K N 1.314 121.659 120.400 -0.090 0.000 2.110 89 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 89 K C -0.902 175.622 176.600 -0.126 0.000 0.975 89 K CA -0.641 55.641 56.287 -0.009 0.000 0.895 89 K CB 1.000 33.451 32.500 -0.081 0.000 1.060 89 K HN -0.124 nan 8.250 nan 0.000 0.448 90 F N 2.275 122.187 119.950 -0.063 0.000 2.532 90 F HA 0.301 4.828 4.527 -0.000 0.000 0.321 90 F C -1.787 173.794 175.800 -0.366 0.000 1.089 90 F CA -2.428 55.450 58.000 -0.204 0.000 0.926 90 F CB 1.779 40.511 39.000 -0.448 0.000 1.168 90 F HN 0.275 nan 8.300 nan 0.000 0.459 91 P HA 0.096 nan 4.420 nan 0.000 0.260 91 P C 0.044 177.261 177.300 -0.139 0.000 1.651 91 P CA 0.179 63.222 63.100 -0.094 0.000 1.139 91 P CB 0.097 31.778 31.700 -0.031 0.000 1.756 92 H N 0.572 119.681 119.070 0.066 0.000 2.497 92 H HA 0.027 4.583 4.556 -0.000 0.000 0.282 92 H C 0.883 176.220 175.328 0.015 0.000 1.003 92 H CA 0.545 56.611 56.048 0.031 0.000 1.307 92 H CB 0.216 29.996 29.762 0.031 0.000 1.437 92 H HN 0.378 nan 8.280 nan 0.000 0.544 93 Q N 1.928 121.812 119.800 0.140 0.000 2.281 93 Q HA 0.176 4.516 4.340 -0.000 0.000 0.267 93 Q C -0.768 175.280 176.000 0.080 0.000 1.053 93 Q CA -0.117 55.757 55.803 0.117 0.000 0.905 93 Q CB 0.507 29.315 28.738 0.117 0.000 1.195 93 Q HN -0.047 nan 8.270 nan 0.000 0.398 94 V N 6.362 126.334 119.914 0.097 0.000 2.583 94 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 94 V C 0.207 176.418 176.094 0.195 0.000 1.051 94 V CA -0.284 62.069 62.300 0.087 0.000 1.010 94 V CB 0.680 32.499 31.823 -0.007 0.000 0.988 94 V HN 0.727 nan 8.190 nan 0.000 0.478 95 L N 5.687 126.947 121.223 0.061 0.000 2.330 95 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 95 L C 0.134 177.029 176.870 0.042 0.000 1.013 95 L CA -0.750 54.096 54.840 0.010 0.000 0.816 95 L CB 1.812 43.670 42.059 -0.335 0.000 1.287 95 L HN 0.596 nan 8.230 nan 0.000 0.435 96 R N 0.650 121.206 120.500 0.093 0.000 2.960 96 R HA 0.722 5.062 4.340 -0.000 0.000 0.249 96 R C -1.209 175.176 176.300 0.141 0.000 1.192 96 R CA -0.930 55.190 56.100 0.034 0.000 1.035 96 R CB 2.090 32.280 30.300 -0.184 0.000 1.234 96 R HN 0.599 nan 8.270 nan 0.000 0.493 97 E N 0.689 120.915 120.200 0.043 0.000 2.388 97 E HA 0.088 4.438 4.350 -0.000 0.000 0.289 97 E C -1.720 174.875 176.600 -0.007 0.000 0.944 97 E CA -0.602 55.831 56.400 0.055 0.000 0.792 97 E CB 1.376 31.148 29.700 0.120 0.000 1.239 97 E HN 0.460 nan 8.360 nan 0.000 0.412 98 N N 4.368 123.051 118.700 -0.028 0.000 2.663 98 N HA 0.115 4.855 4.740 -0.000 0.000 0.250 98 N C -0.933 174.576 175.510 -0.002 0.000 1.129 98 N CA -0.159 52.877 53.050 -0.023 0.000 0.995 98 N CB 0.287 38.754 38.487 -0.033 0.000 1.324 98 N HN 0.448 nan 8.380 nan 0.000 0.512 112 G N 1.162 109.968 108.800 0.010 0.000 3.411 112 G HA2 0.184 4.144 3.960 -0.000 0.000 0.186 112 G HA3 0.184 4.144 3.960 -0.000 0.000 0.186 112 G C 0.805 175.709 174.900 0.007 0.000 1.766 112 G CA -0.277 44.827 45.100 0.006 0.000 0.971 112 G HN 0.377 nan 8.290 nan 0.000 0.590 113 M N 0.779 120.383 119.600 0.007 0.000 2.494 113 M HA 0.259 4.739 4.480 -0.000 0.000 0.232 113 M C 1.097 177.406 176.300 0.016 0.000 1.137 113 M CA -0.217 55.088 55.300 0.008 0.000 1.012 113 M CB -0.688 31.915 32.600 0.004 0.000 1.567 113 M HN 0.334 nan 8.290 nan 0.000 0.486 114 R N 1.067 121.577 120.500 0.017 0.000 2.491 114 R HA 0.355 4.695 4.340 -0.000 0.000 0.283 114 R C 0.369 176.688 176.300 0.031 0.000 1.072 114 R CA 0.677 56.789 56.100 0.021 0.000 1.048 114 R CB 0.449 30.759 30.300 0.017 0.000 0.983 114 R HN 0.295 nan 8.270 nan 0.000 0.450 115 A N 3.091 125.934 122.820 0.038 0.000 2.415 115 A HA -0.239 4.081 4.320 -0.000 0.000 0.292 115 A C 1.058 178.687 177.584 0.076 0.000 1.452 115 A CA 1.000 53.071 52.037 0.056 0.000 0.750 115 A CB -1.723 17.306 19.000 0.048 0.000 1.099 115 A HN 1.018 nan 8.150 nan 0.000 0.391 116 A N 0.203 123.069 122.820 0.076 0.000 2.119 116 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 116 A C 0.710 178.345 177.584 0.085 0.000 1.152 116 A CA 0.624 52.699 52.037 0.063 0.000 0.708 116 A CB -0.159 18.861 19.000 0.033 0.000 0.805 116 A HN 1.657 nan 8.150 nan 0.000 0.460 117 F N 1.641 121.586 119.950 -0.009 0.000 2.500 117 F HA 0.251 4.778 4.527 -0.000 0.000 0.409 117 F C 1.237 177.040 175.800 0.004 0.000 0.982 117 F CA 0.228 58.220 58.000 -0.014 0.000 1.163 117 F CB 0.053 39.046 39.000 -0.011 0.000 0.942 117 F HN 0.176 nan 8.300 nan 0.000 0.535 118 G N 5.784 114.321 108.800 -0.438 0.000 2.606 118 G HA2 0.302 4.262 3.960 -0.000 0.000 0.252 118 G HA3 0.302 4.262 3.960 -0.000 0.000 0.252 118 G C -0.828 173.989 174.900 -0.138 0.000 1.206 118 G CA -0.853 44.109 45.100 -0.230 0.000 0.861 118 G HN 0.865 nan 8.290 nan 0.000 0.561 119 K N -0.501 119.890 120.400 -0.016 0.000 2.098 119 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 119 K C -0.263 176.363 176.600 0.043 0.000 0.999 119 K CA -0.786 55.531 56.287 0.050 0.000 0.924 119 K CB 1.424 33.959 32.500 0.058 0.000 1.028 119 K HN 0.285 nan 8.250 nan 0.000 0.466 120 I N 2.650 123.269 120.570 0.081 0.000 2.533 120 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 120 I C 0.837 176.979 176.117 0.042 0.000 1.109 120 I CA -0.268 61.078 61.300 0.077 0.000 1.412 120 I CB 1.158 39.214 38.000 0.093 0.000 1.396 120 I HN 0.676 nan 8.210 nan 0.000 0.543 121 V N 2.176 122.103 119.914 0.021 0.000 3.451 121 V HA 0.688 4.808 4.120 -0.000 0.000 0.288 121 V C 0.480 176.560 176.094 -0.024 0.000 1.502 121 V CA 0.473 62.777 62.300 0.007 0.000 1.026 121 V CB 0.027 31.866 31.823 0.025 0.000 0.840 121 V HN 0.891 nan 8.190 nan 0.000 0.437 122 G N 0.435 109.196 108.800 -0.065 0.000 2.348 122 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 122 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 122 G C -0.822 173.988 174.900 -0.150 0.000 1.258 122 G CA 0.316 45.361 45.100 -0.091 0.000 0.868 122 G HN 0.944 nan 8.290 nan 0.000 0.488 123 T N -2.789 111.654 114.554 -0.185 0.000 2.900 123 T HA 0.942 5.292 4.350 -0.000 0.000 0.303 123 T C -0.452 174.234 174.700 -0.023 0.000 1.142 123 T CA 0.154 62.168 62.100 -0.143 0.000 1.007 123 T CB 1.730 70.451 68.868 -0.244 0.000 1.156 123 T HN 2.309 nan 8.240 nan 0.000 0.490 124 A N 0.831 123.648 122.820 -0.006 0.000 2.587 124 A HA 0.982 5.302 4.320 -0.000 0.000 0.293 124 A C -0.761 176.841 177.584 0.030 0.000 1.087 124 A CA -0.781 51.272 52.037 0.026 0.000 0.692 124 A CB 1.355 20.371 19.000 0.026 0.000 1.291 124 A HN 1.728 nan 8.150 nan 0.000 0.407 125 A N 0.973 123.808 122.820 0.025 0.000 2.318 125 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 125 A C -0.073 177.536 177.584 0.041 0.000 1.170 125 A CA -0.608 51.446 52.037 0.029 0.000 0.810 125 A CB 0.551 19.546 19.000 -0.007 0.000 1.198 125 A HN 0.735 nan 8.150 nan 0.000 0.484 126 R N 1.289 121.827 120.500 0.065 0.000 2.265 126 R HA 0.473 4.813 4.340 -0.000 0.000 0.314 126 R C -1.200 175.125 176.300 0.041 0.000 1.053 126 R CA -0.210 55.924 56.100 0.056 0.000 0.931 126 R CB 1.192 31.534 30.300 0.069 0.000 1.024 126 R HN 0.431 nan 8.270 nan 0.000 0.457 127 V N 4.395 124.323 119.914 0.024 0.000 2.443 127 V HA 0.133 4.253 4.120 -0.000 0.000 0.293 127 V C -0.186 175.915 176.094 0.011 0.000 1.021 127 V CA -1.000 61.306 62.300 0.010 0.000 0.848 127 V CB 1.607 33.422 31.823 -0.013 0.000 0.998 127 V HN 0.626 nan 8.190 nan 0.000 0.424 128 Q N 2.583 122.390 119.800 0.013 0.000 2.373 128 Q HA 0.520 4.860 4.340 -0.000 0.000 0.255 128 Q C 0.493 176.495 176.000 0.003 0.000 0.980 128 Q CA -0.119 55.690 55.803 0.011 0.000 0.882 128 Q CB 1.474 30.220 28.738 0.014 0.000 1.249 128 Q HN 0.899 nan 8.270 nan 0.000 0.438 129 A N 0.652 123.473 122.820 0.002 0.000 2.531 129 A HA 0.404 4.724 4.320 -0.000 0.000 0.236 129 A C 1.216 178.798 177.584 -0.003 0.000 1.062 129 A CA 0.866 52.901 52.037 -0.004 0.000 0.760 129 A CB -0.375 18.623 19.000 -0.005 0.000 0.995 129 A HN 1.009 nan 8.150 nan 0.000 0.501 130 G N 1.072 109.867 108.800 -0.007 0.000 2.195 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 130 G C 0.107 175.006 174.900 -0.002 0.000 0.984 130 G CA 0.487 45.584 45.100 -0.004 0.000 0.633 130 G HN 0.877 nan 8.290 nan 0.000 0.525 131 E N 0.489 120.685 120.200 -0.005 0.000 2.349 131 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 131 E C 0.180 176.768 176.600 -0.020 0.000 1.088 131 E CA -0.350 56.047 56.400 -0.006 0.000 0.899 131 E CB 0.447 30.144 29.700 -0.005 0.000 1.044 131 E HN 0.514 nan 8.360 nan 0.000 0.420 132 Q N 1.608 121.397 119.800 -0.019 0.000 2.296 132 Q HA 0.122 4.462 4.340 -0.000 0.000 0.257 132 Q C 0.271 176.223 176.000 -0.081 0.000 0.942 132 Q CA -0.250 55.531 55.803 -0.036 0.000 0.939 132 Q CB 1.295 30.028 28.738 -0.008 0.000 1.198 132 Q HN 0.400 nan 8.270 nan 0.000 0.429 133 L N 2.663 123.806 121.223 -0.134 0.000 2.145 133 L HA 0.280 4.620 4.340 -0.000 0.000 0.201 133 L C -0.481 176.108 176.870 -0.467 0.000 1.075 133 L CA 1.527 56.193 54.840 -0.289 0.000 0.773 133 L CB 0.445 42.336 42.059 -0.280 0.000 0.936 133 L HN 0.485 nan 8.230 nan 0.000 0.451 134 F N -1.159 118.656 119.950 -0.224 0.000 2.579 134 F HA 0.596 5.123 4.527 -0.000 0.000 0.324 134 F C -0.131 175.564 175.800 -0.174 0.000 1.058 134 F CA -0.692 57.172 58.000 -0.227 0.000 0.944 134 F CB 2.011 40.756 39.000 -0.425 0.000 1.245 134 F HN -0.406 nan 8.300 nan 0.000 0.477 135 T N 1.453 116.119 114.554 0.187 0.000 3.071 135 T HA 0.690 5.040 4.350 -0.000 0.000 0.311 135 T C -1.165 173.502 174.700 -0.055 0.000 1.042 135 T CA -0.677 61.450 62.100 0.046 0.000 1.028 135 T CB 1.509 70.330 68.868 -0.079 0.000 1.068 135 T HN 0.761 nan 8.240 nan 0.000 0.451 136 A N 2.715 125.453 122.820 -0.136 0.000 2.354 136 A HA 0.931 5.251 4.320 -0.000 0.000 0.321 136 A C -1.840 175.385 177.584 -0.600 0.000 1.125 136 A CA -0.757 51.128 52.037 -0.254 0.000 0.799 136 A CB 1.092 19.996 19.000 -0.160 0.000 1.293 136 A HN 0.808 nan 8.150 nan 0.000 0.452 137 Y N 0.007 120.240 120.300 -0.112 0.000 2.346 137 Y HA 0.523 5.073 4.550 -0.000 0.000 0.332 137 Y C 0.397 176.041 175.900 -0.426 0.000 0.985 137 Y CA -0.715 57.236 58.100 -0.248 0.000 1.112 137 Y CB 1.806 40.039 38.460 -0.377 0.000 1.170 137 Y HN 1.021 nan 8.280 nan 0.000 0.447 138 C N 0.314 119.637 119.300 0.038 0.000 3.336 138 C HA 0.651 5.111 4.460 -0.000 0.000 0.352 138 C C -0.946 174.273 174.990 0.381 0.000 1.567 138 C CA -1.060 58.081 59.018 0.205 0.000 1.328 138 C CB 1.570 29.363 27.740 0.089 0.000 1.922 138 C HN 0.765 nan 8.230 nan 0.000 0.439 139 N N 0.515 119.401 118.700 0.309 0.000 2.495 139 N HA 0.339 5.079 4.740 -0.000 0.000 0.280 139 N C 1.224 176.804 175.510 0.117 0.000 1.168 139 N CA -0.436 52.736 53.050 0.203 0.000 0.978 139 N CB 1.668 40.248 38.487 0.156 0.000 1.191 139 N HN 0.642 nan 8.380 nan 0.000 0.497 140 V N 1.160 121.123 119.914 0.082 0.000 2.636 140 V HA -0.256 3.864 4.120 -0.000 0.000 0.258 140 V C 1.851 177.958 176.094 0.023 0.000 1.092 140 V CA 1.710 64.037 62.300 0.045 0.000 1.110 140 V CB -0.683 31.160 31.823 0.034 0.000 0.685 140 V HN 0.625 nan 8.190 nan 0.000 0.481 141 E N 0.248 120.470 120.200 0.036 0.000 2.008 141 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 141 E C 1.521 178.119 176.600 -0.002 0.000 0.986 141 E CA 1.250 57.663 56.400 0.020 0.000 0.807 141 E CB -0.249 29.481 29.700 0.049 0.000 0.766 141 E HN 0.597 nan 8.360 nan 0.000 0.450 142 D N 0.849 121.285 120.400 0.059 0.000 2.358 142 D HA 0.010 4.650 4.640 -0.000 0.000 0.241 142 D C 1.382 177.667 176.300 -0.025 0.000 1.094 142 D CA 0.304 54.354 54.000 0.083 0.000 0.907 142 D CB 0.107 40.989 40.800 0.136 0.000 0.893 142 D HN 0.130 nan 8.370 nan 0.000 0.528 143 A N 1.106 123.892 122.820 -0.056 0.000 1.902 143 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 143 A C 2.048 179.552 177.584 -0.132 0.000 1.181 143 A CA 1.088 53.078 52.037 -0.079 0.000 0.623 143 A CB -0.081 18.890 19.000 -0.048 0.000 0.818 143 A HN 0.008 nan 8.150 nan 0.000 0.443 144 E N -0.524 119.561 120.200 -0.192 0.000 2.358 144 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 144 E C 1.583 178.063 176.600 -0.200 0.000 1.010 144 E CA 0.611 56.884 56.400 -0.212 0.000 0.856 144 E CB -0.347 29.205 29.700 -0.248 0.000 0.795 144 E HN 0.725 nan 8.360 nan 0.000 0.504 145 H N -0.331 118.685 119.070 -0.090 0.000 2.415 145 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 145 H C 2.185 177.424 175.328 -0.148 0.000 1.048 145 H CA 0.752 56.753 56.048 -0.079 0.000 1.365 145 H CB -0.264 29.416 29.762 -0.136 0.000 1.421 145 H HN 0.025 nan 8.280 nan 0.000 0.533 146 V N 1.306 121.124 119.914 -0.160 0.000 2.453 146 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 146 V C 1.935 177.689 176.094 -0.567 0.000 1.048 146 V CA 1.542 63.577 62.300 -0.442 0.000 1.049 146 V CB -0.197 31.323 31.823 -0.504 0.000 0.672 146 V HN 0.220 nan 8.190 nan 0.000 0.457 147 K N -0.274 119.933 120.400 -0.321 0.000 2.209 147 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 147 K C 2.063 178.572 176.600 -0.151 0.000 1.048 147 K CA 1.659 57.826 56.287 -0.199 0.000 0.940 147 K CB -0.039 32.404 32.500 -0.096 0.000 0.729 147 K HN 0.473 nan 8.250 nan 0.000 0.451 148 E N 0.658 120.763 120.200 -0.158 0.000 2.230 148 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 148 E C 1.621 178.024 176.600 -0.327 0.000 0.987 148 E CA 0.842 57.119 56.400 -0.206 0.000 0.841 148 E CB 0.055 29.665 29.700 -0.150 0.000 0.783 148 E HN 0.254 nan 8.360 nan 0.000 0.481 149 A N -0.104 122.563 122.820 -0.255 0.000 1.930 149 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 149 A C 2.078 179.593 177.584 -0.115 0.000 1.175 149 A CA 0.963 52.868 52.037 -0.221 0.000 0.627 149 A CB -0.809 18.075 19.000 -0.194 0.000 0.815 149 A HN 0.406 nan 8.150 nan 0.000 0.443 150 F N -0.978 118.810 119.950 -0.271 0.000 2.259 150 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 150 F C 2.636 178.173 175.800 -0.438 0.000 1.088 150 F CA 0.735 58.572 58.000 -0.271 0.000 1.358 150 F CB -0.070 38.859 39.000 -0.119 0.000 1.040 150 F HN 0.191 nan 8.300 nan 0.000 0.505 151 R N 1.168 121.480 120.500 -0.314 0.000 2.120 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 151 R C 2.124 177.887 176.300 -0.896 0.000 1.123 151 R CA 1.179 56.785 56.100 -0.824 0.000 0.975 151 R CB -0.114 29.952 30.300 -0.390 0.000 0.866 151 R HN 0.266 nan 8.270 nan 0.000 0.446 152 R N -0.599 119.607 120.500 -0.490 0.000 2.119 152 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 152 R C 2.243 178.368 176.300 -0.291 0.000 1.088 152 R CA 0.965 56.852 56.100 -0.356 0.000 0.984 152 R CB -0.121 30.006 30.300 -0.288 0.000 0.884 152 R HN 0.177 nan 8.270 nan 0.000 0.447 153 A N 1.486 124.138 122.820 -0.280 0.000 1.873 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 153 A C 1.901 179.443 177.584 -0.070 0.000 1.186 153 A CA 1.149 53.065 52.037 -0.201 0.000 0.616 153 A CB -0.680 18.121 19.000 -0.332 0.000 0.823 153 A HN 0.524 nan 8.150 nan 0.000 0.442 154 Y N -0.446 119.826 120.300 -0.048 0.000 2.632 154 Y HA 0.119 4.669 4.550 -0.000 0.000 0.301 154 Y C 1.303 177.192 175.900 -0.018 0.000 1.172 154 Y CA 0.194 58.280 58.100 -0.024 0.000 1.328 154 Y CB -1.078 37.369 38.460 -0.023 0.000 1.016 154 Y HN 0.240 nan 8.280 nan 0.000 0.529 155 N N 0.898 119.668 118.700 0.117 0.000 2.412 155 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 155 N C 0.561 176.105 175.510 0.056 0.000 1.101 155 N CA 0.372 53.488 53.050 0.111 0.000 0.881 155 N CB 0.129 38.605 38.487 -0.018 0.000 0.969 155 N HN 0.529 nan 8.380 nan 0.000 0.459 156 K N 0.610 121.034 120.400 0.041 0.000 2.438 156 K HA 0.271 4.591 4.320 -0.000 0.000 0.205 156 K C 0.138 176.764 176.600 0.043 0.000 1.033 156 K CA 0.034 56.336 56.287 0.026 0.000 1.089 156 K CB 0.848 33.347 32.500 -0.002 0.000 0.857 156 K HN 0.183 nan 8.250 nan 0.000 0.522 157 I N -4.058 116.552 120.570 0.068 0.000 2.730 157 I HA 0.331 4.501 4.170 -0.000 0.000 0.298 157 I C 0.982 177.130 176.117 0.052 0.000 1.089 157 I CA -0.923 60.413 61.300 0.060 0.000 1.041 157 I CB 1.967 40.013 38.000 0.075 0.000 1.235 157 I HN -0.251 nan 8.210 nan 0.000 0.423 158 T N 2.237 116.814 114.554 0.037 0.000 2.565 158 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 158 T C -1.124 173.585 174.700 0.015 0.000 1.082 158 T CA 1.904 64.020 62.100 0.027 0.000 1.173 158 T CB -1.553 67.330 68.868 0.026 0.000 0.864 158 T HN 0.679 nan 8.240 nan 0.000 0.425 159 P HA 0.317 nan 4.420 nan 0.000 0.274 159 P C -0.612 176.662 177.300 -0.043 0.000 1.256 159 P CA -0.138 62.953 63.100 -0.015 0.000 0.795 159 P CB 0.645 32.336 31.700 -0.014 0.000 1.038 160 S N -0.520 115.132 115.700 -0.080 0.000 2.617 160 S HA 0.412 4.882 4.470 -0.000 0.000 0.269 160 S C 0.053 174.555 174.600 -0.163 0.000 1.292 160 S CA -0.277 57.826 58.200 -0.162 0.000 1.010 160 S CB 0.140 63.253 63.200 -0.145 0.000 0.944 160 S HN 0.532 nan 8.310 nan 0.000 0.536 161 C N 1.136 120.271 119.300 -0.274 0.000 3.080 161 C HA 0.629 5.089 4.460 -0.000 0.000 0.307 161 C C -0.224 174.667 174.990 -0.164 0.000 1.311 161 C CA -1.080 57.837 59.018 -0.168 0.000 1.533 161 C CB 1.563 29.259 27.740 -0.074 0.000 1.970 161 C HN 0.827 nan 8.230 nan 0.000 0.467 162 R N 0.801 121.264 120.500 -0.062 0.000 2.514 162 R HA 0.656 4.996 4.340 -0.000 0.000 0.301 162 R C -1.219 175.109 176.300 0.046 0.000 0.962 162 R CA -0.418 55.671 56.100 -0.019 0.000 0.882 162 R CB 1.272 31.567 30.300 -0.009 0.000 1.143 162 R HN 0.604 nan 8.270 nan 0.000 0.452 163 I N 2.445 123.075 120.570 0.101 0.000 2.310 163 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 163 I C -0.152 176.041 176.117 0.127 0.000 1.073 163 I CA -0.266 61.142 61.300 0.181 0.000 1.216 163 I CB 0.649 38.798 38.000 0.248 0.000 1.415 163 I HN 0.421 nan 8.210 nan 0.000 0.480 164 D N 4.686 125.150 120.400 0.107 0.000 2.225 164 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 164 D C -0.461 175.890 176.300 0.085 0.000 1.096 164 D CA 0.033 54.079 54.000 0.077 0.000 0.863 164 D CB 1.808 42.639 40.800 0.053 0.000 1.156 164 D HN 0.294 nan 8.370 nan 0.000 0.450 165 S N 2.566 118.304 115.700 0.063 0.000 2.420 165 S HA 0.360 4.830 4.470 -0.000 0.000 0.313 165 S C 0.461 175.091 174.600 0.050 0.000 1.079 165 S CA -0.550 57.682 58.200 0.053 0.000 1.104 165 S CB 0.653 63.876 63.200 0.039 0.000 0.969 165 S HN 0.428 nan 8.310 nan 0.000 0.471 166 S N 5.324 121.058 115.700 0.056 0.000 2.380 166 S HA 0.311 4.781 4.470 -0.000 0.000 0.168 166 S C -2.328 172.312 174.600 0.067 0.000 1.296 166 S CA -0.489 57.748 58.200 0.062 0.000 2.072 166 S CB -0.984 62.260 63.200 0.073 0.000 0.456 166 S HN 0.563 nan 8.310 nan 0.000 0.388 167 P HA 0.327 nan 4.420 nan 0.000 0.256 167 P C -1.356 175.990 177.300 0.077 0.000 1.189 167 P CA 0.707 63.858 63.100 0.085 0.000 0.808 167 P CB 0.106 31.873 31.700 0.111 0.000 0.793 168 A N 3.715 126.570 122.820 0.059 0.000 1.794 168 A HA 0.430 4.750 4.320 -0.000 0.000 0.248 168 A C 0.620 178.226 177.584 0.036 0.000 1.467 168 A CA -0.230 51.836 52.037 0.049 0.000 1.390 168 A CB -0.457 18.570 19.000 0.045 0.000 1.000 168 A HN 0.450 nan 8.150 nan 0.000 0.703 169 G N 0.402 109.222 108.800 0.034 0.000 3.678 169 G HA2 0.277 4.237 3.960 -0.000 0.000 0.287 169 G HA3 0.277 4.237 3.960 -0.000 0.000 0.287 169 G C 0.098 175.010 174.900 0.021 0.000 1.280 169 G CA -0.128 44.988 45.100 0.026 0.000 1.118 169 G HN 0.674 nan 8.290 nan 0.000 0.563 170 N N 0.979 119.692 118.700 0.020 0.000 2.920 170 N HA 0.407 5.147 4.740 -0.000 0.000 0.310 170 N C 0.740 176.255 175.510 0.009 0.000 1.384 170 N CA -0.491 52.568 53.050 0.015 0.000 1.083 170 N CB 1.068 39.565 38.487 0.017 0.000 1.389 170 N HN 0.307 nan 8.380 nan 0.000 0.521 171 A N 0.000 122.825 122.820 0.009 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