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 3ccs_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.654 176.600 0.090 0.000 0.988 4 K CA 0.000 56.342 56.287 0.092 0.000 0.838 4 K CB 0.000 32.597 32.500 0.161 0.000 1.064 5 P HA 0.372 nan 4.420 nan 0.000 0.277 5 P C 0.173 177.512 177.300 0.065 0.000 1.240 5 P CA -0.507 62.618 63.100 0.042 0.000 0.798 5 P CB 0.729 32.432 31.700 0.004 0.000 0.979 6 A N 1.213 124.075 122.820 0.069 0.000 2.168 6 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 6 A C 1.998 179.604 177.584 0.037 0.000 1.152 6 A CA 1.329 53.422 52.037 0.093 0.000 0.716 6 A CB -1.246 17.799 19.000 0.074 0.000 0.794 6 A HN 0.619 nan 8.150 nan 0.000 0.465 7 S N -0.120 115.574 115.700 -0.010 0.000 2.400 7 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 7 S C 1.792 176.319 174.600 -0.120 0.000 1.025 7 S CA 1.678 59.849 58.200 -0.048 0.000 0.993 7 S CB -0.612 62.559 63.200 -0.048 0.000 0.808 7 S HN 0.565 nan 8.310 nan 0.000 0.478 8 M N -0.585 118.883 119.600 -0.221 0.000 2.492 8 M HA 0.157 4.637 4.480 -0.000 0.000 0.262 8 M C 0.672 176.535 176.300 -0.728 0.000 1.090 8 M CA 1.104 56.086 55.300 -0.529 0.000 1.110 8 M CB -0.102 32.028 32.600 -0.783 0.000 1.407 8 M HN 0.421 nan 8.290 nan 0.000 0.470 9 Y N -1.531 118.757 120.300 -0.020 0.000 2.666 9 Y HA 0.215 4.765 4.550 -0.000 0.000 0.260 9 Y C 1.921 177.812 175.900 -0.015 0.000 1.089 9 Y CA -0.637 57.450 58.100 -0.021 0.000 1.246 9 Y CB 0.043 38.489 38.460 -0.025 0.000 1.353 9 Y HN 0.101 nan 8.280 nan 0.000 0.558 10 R N 0.198 120.755 120.500 0.094 0.000 2.148 10 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 10 R C -0.619 175.704 176.300 0.039 0.000 1.103 10 R CA 1.062 57.199 56.100 0.061 0.000 0.983 10 R CB -0.307 30.014 30.300 0.036 0.000 0.874 10 R HN 0.059 nan 8.270 nan 0.000 0.451 11 D N 1.317 121.732 120.400 0.025 0.000 2.283 11 D HA 0.248 4.888 4.640 -0.000 0.000 0.248 11 D C -0.090 176.226 176.300 0.026 0.000 1.072 11 D CA -0.390 53.620 54.000 0.015 0.000 0.929 11 D CB 1.590 42.388 40.800 -0.003 0.000 1.182 11 D HN 0.085 nan 8.370 nan 0.000 0.433 12 I N 1.794 122.376 120.570 0.021 0.000 2.316 12 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 12 I C -0.085 176.042 176.117 0.017 0.000 1.107 12 I CA -0.222 61.093 61.300 0.026 0.000 1.219 12 I CB 0.125 38.141 38.000 0.025 0.000 1.455 12 I HN 0.240 nan 8.210 nan 0.000 0.498 13 D N 3.543 123.951 120.400 0.014 0.000 2.620 13 D HA 0.222 4.862 4.640 -0.000 0.000 0.260 13 D C -0.043 176.258 176.300 0.001 0.000 1.367 13 D CA -0.323 53.679 54.000 0.003 0.000 0.805 13 D CB 0.433 41.228 40.800 -0.008 0.000 1.096 13 D HN 0.223 nan 8.370 nan 0.000 0.488 14 K N 0.126 120.533 120.400 0.011 0.000 2.480 14 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 14 K C -2.767 173.849 176.600 0.027 0.000 0.990 14 K CA -1.855 54.436 56.287 0.006 0.000 0.857 14 K CB 1.583 34.075 32.500 -0.013 0.000 1.384 14 K HN -0.171 nan 8.250 nan 0.000 0.446 15 P HA 0.048 nan 4.420 nan 0.000 0.270 15 P C -1.212 176.148 177.300 0.100 0.000 1.223 15 P CA -0.327 62.808 63.100 0.058 0.000 0.785 15 P CB 0.407 32.144 31.700 0.062 0.000 0.923 16 A N 1.945 124.827 122.820 0.103 0.000 2.484 16 A HA 0.093 4.413 4.320 -0.000 0.000 0.268 16 A C -0.837 176.873 177.584 0.210 0.000 1.114 16 A CA 0.248 52.359 52.037 0.125 0.000 0.780 16 A CB -1.033 18.014 19.000 0.079 0.000 1.061 16 A HN 0.494 nan 8.150 nan 0.000 0.505 17 Y N 3.877 124.210 120.300 0.056 0.000 2.854 17 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 17 Y C 1.252 177.197 175.900 0.075 0.000 1.037 17 Y CA -0.103 58.041 58.100 0.072 0.000 1.263 17 Y CB 0.892 39.393 38.460 0.069 0.000 1.120 17 Y HN 0.759 nan 8.280 nan 0.000 0.532 18 T N -0.472 114.061 114.554 -0.035 0.000 3.010 18 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 18 T C 0.539 175.191 174.700 -0.081 0.000 0.939 18 T CA -0.315 61.751 62.100 -0.056 0.000 0.910 18 T CB 0.050 68.925 68.868 0.012 0.000 1.226 18 T HN 0.225 nan 8.240 nan 0.000 0.508 19 R N 3.001 123.480 120.500 -0.035 0.000 2.903 19 R HA 0.162 4.502 4.340 -0.000 0.000 0.315 19 R C 1.048 177.326 176.300 -0.036 0.000 1.219 19 R CA -0.024 56.096 56.100 0.033 0.000 0.977 19 R CB -0.689 29.772 30.300 0.267 0.000 1.042 19 R HN 0.550 nan 8.270 nan 0.000 0.466 20 R N 1.541 121.992 120.500 -0.081 0.000 2.293 20 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 20 R C 1.254 177.468 176.300 -0.144 0.000 1.091 20 R CA 1.151 57.194 56.100 -0.095 0.000 1.004 20 R CB 0.191 30.452 30.300 -0.065 0.000 0.865 20 R HN 0.607 nan 8.270 nan 0.000 0.469 21 E N -0.490 119.550 120.200 -0.267 0.000 2.511 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 21 E C 0.397 176.596 176.600 -0.668 0.000 1.066 21 E CA 0.955 57.065 56.400 -0.484 0.000 0.871 21 E CB 0.095 29.412 29.700 -0.639 0.000 0.863 21 E HN 0.544 nan 8.360 nan 0.000 0.520 22 Y N 0.084 120.365 120.300 -0.030 0.000 2.437 22 Y HA 0.369 4.919 4.550 -0.000 0.000 0.266 22 Y C 0.887 176.784 175.900 -0.005 0.000 1.077 22 Y CA -0.578 57.515 58.100 -0.011 0.000 1.235 22 Y CB 1.024 39.485 38.460 0.002 0.000 1.303 22 Y HN -0.133 nan 8.280 nan 0.000 0.536 23 I N 1.311 121.915 120.570 0.056 0.000 2.441 23 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 23 I C -0.052 176.073 176.117 0.013 0.000 0.994 23 I CA -0.640 60.672 61.300 0.019 0.000 1.144 23 I CB 1.869 39.772 38.000 -0.162 0.000 1.314 23 I HN -0.020 nan 8.210 nan 0.000 0.445 24 T N 0.503 115.087 114.554 0.049 0.000 2.916 24 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 24 T C 0.492 175.219 174.700 0.045 0.000 1.064 24 T CA -0.270 61.852 62.100 0.036 0.000 1.011 24 T CB 1.755 70.646 68.868 0.038 0.000 1.152 24 T HN 1.118 nan 8.240 nan 0.000 0.510 25 G N 1.216 110.036 108.800 0.033 0.000 2.272 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.280 25 G C -0.067 174.853 174.900 0.034 0.000 1.067 25 G CA 0.057 45.178 45.100 0.036 0.000 0.902 25 G HN 0.998 nan 8.290 nan 0.000 0.500 26 I N 0.945 121.530 120.570 0.024 0.000 2.352 26 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 26 I C -1.521 174.613 176.117 0.029 0.000 1.036 26 I CA -2.007 59.305 61.300 0.019 0.000 1.336 26 I CB 0.927 38.929 38.000 0.003 0.000 1.407 26 I HN -0.067 nan 8.210 nan 0.000 0.497 27 P HA 0.070 nan 4.420 nan 0.000 0.264 27 P C 0.340 177.699 177.300 0.098 0.000 1.193 27 P CA -0.113 63.026 63.100 0.065 0.000 0.763 27 P CB 0.506 32.253 31.700 0.079 0.000 0.810 28 G N 2.245 111.092 108.800 0.078 0.000 2.559 28 G HA2 0.128 4.088 3.960 -0.000 0.000 0.235 28 G HA3 0.128 4.088 3.960 -0.000 0.000 0.235 28 G C 0.089 175.056 174.900 0.111 0.000 1.266 28 G CA -0.340 44.806 45.100 0.076 0.000 0.847 28 G HN 0.511 nan 8.290 nan 0.000 0.583 29 S N 0.143 115.914 115.700 0.118 0.000 2.498 29 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 29 S C 1.536 176.053 174.600 -0.138 0.000 1.265 29 S CA -0.327 57.949 58.200 0.126 0.000 1.071 29 S CB 0.339 63.611 63.200 0.119 0.000 0.894 29 S HN 0.563 nan 8.310 nan 0.000 0.491 30 K N 3.916 124.010 120.400 -0.510 0.000 2.442 30 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 30 K C 0.214 176.680 176.600 -0.224 0.000 1.042 30 K CA 0.522 56.565 56.287 -0.408 0.000 0.958 30 K CB -0.156 32.004 32.500 -0.567 0.000 0.766 30 K HN 0.666 nan 8.250 nan 0.000 0.474 31 I N 1.604 122.066 120.570 -0.180 0.000 2.578 31 I HA -0.113 4.057 4.170 -0.000 0.000 0.286 31 I C 1.459 177.480 176.117 -0.160 0.000 1.126 31 I CA -0.406 60.781 61.300 -0.188 0.000 1.380 31 I CB 0.967 38.809 38.000 -0.265 0.000 1.408 31 I HN 0.137 nan 8.210 nan 0.000 0.532 32 A N 6.575 129.310 122.820 -0.142 0.000 1.832 32 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 32 A C 0.746 178.283 177.584 -0.078 0.000 1.200 32 A CA 1.248 53.232 52.037 -0.087 0.000 0.610 32 A CB -0.071 18.891 19.000 -0.063 0.000 0.842 32 A HN 0.783 nan 8.150 nan 0.000 0.444 33 Q N -3.282 116.446 119.800 -0.120 0.000 2.421 33 Q HA 0.591 4.931 4.340 -0.000 0.000 0.280 33 Q C -0.620 175.275 176.000 -0.175 0.000 1.085 33 Q CA -0.449 55.316 55.803 -0.063 0.000 0.807 33 Q CB 1.637 30.381 28.738 0.009 0.000 1.405 33 Q HN 0.510 nan 8.270 nan 0.000 0.419 34 H N -0.712 118.355 119.070 -0.004 0.000 2.604 34 H HA 0.207 4.763 4.556 -0.000 0.000 0.273 34 H C -0.471 174.913 175.328 0.093 0.000 0.971 34 H CA 0.217 56.263 56.048 -0.004 0.000 1.249 34 H CB 0.869 30.586 29.762 -0.074 0.000 1.449 34 H HN 0.095 nan 8.280 nan 0.000 0.512 35 K N 1.261 121.781 120.400 0.201 0.000 2.213 35 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 35 K C -0.650 176.018 176.600 0.113 0.000 1.002 35 K CA -0.026 56.358 56.287 0.161 0.000 0.868 35 K CB 2.037 34.619 32.500 0.136 0.000 1.093 35 K HN 0.139 nan 8.250 nan 0.000 0.454 36 M N -0.124 119.546 119.600 0.116 0.000 2.755 36 M HA 0.500 4.980 4.480 -0.000 0.000 0.298 36 M C 0.726 177.010 176.300 -0.028 0.000 1.251 36 M CA -0.147 55.207 55.300 0.090 0.000 0.817 36 M CB 2.211 34.916 32.600 0.175 0.000 1.760 36 M HN 0.825 nan 8.290 nan 0.000 0.473 37 G N 1.066 109.747 108.800 -0.199 0.000 2.523 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.271 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.271 37 G C -0.524 174.126 174.900 -0.416 0.000 1.146 37 G CA -0.380 44.209 45.100 -0.852 0.000 0.961 37 G HN 0.674 nan 8.290 nan 0.000 0.549 38 R N 1.541 121.843 120.500 -0.330 0.000 2.471 38 R HA 0.312 4.652 4.340 -0.000 0.000 0.292 38 R C 1.183 177.454 176.300 -0.049 0.000 1.192 38 R CA 0.197 56.219 56.100 -0.130 0.000 1.257 38 R CB 0.642 30.905 30.300 -0.061 0.000 1.130 38 R HN 0.687 nan 8.270 nan 0.000 0.558 39 K N 0.834 121.214 120.400 -0.033 0.000 2.611 39 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 39 K C 0.694 177.301 176.600 0.012 0.000 1.026 39 K CA 0.847 57.137 56.287 0.005 0.000 1.063 39 K CB 0.335 32.848 32.500 0.021 0.000 0.839 39 K HN 0.454 nan 8.250 nan 0.000 0.505 40 Q N 0.539 120.343 119.800 0.007 0.000 2.402 40 Q HA 0.109 4.449 4.340 -0.000 0.000 0.231 40 Q C 0.128 176.136 176.000 0.014 0.000 0.888 40 Q CA 0.117 55.925 55.803 0.008 0.000 0.938 40 Q CB 0.579 29.319 28.738 0.002 0.000 1.086 40 Q HN 0.210 nan 8.270 nan 0.000 0.543 41 K N 1.278 121.697 120.400 0.032 0.000 2.118 41 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 41 K C -1.062 175.580 176.600 0.070 0.000 1.000 41 K CA -0.254 56.065 56.287 0.054 0.000 0.929 41 K CB 0.979 33.544 32.500 0.107 0.000 1.021 41 K HN -0.140 nan 8.250 nan 0.000 0.463 42 D N 0.705 121.134 120.400 0.048 0.000 2.340 42 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 42 D C 0.659 176.979 176.300 0.033 0.000 1.080 42 D CA -0.118 53.887 54.000 0.009 0.000 0.971 42 D CB 1.379 42.165 40.800 -0.024 0.000 1.137 42 D HN 0.575 nan 8.370 nan 0.000 0.475 43 A N 0.587 123.294 122.820 -0.188 0.000 1.930 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 43 A C 1.399 178.915 177.584 -0.113 0.000 1.175 43 A CA 1.232 52.964 52.037 -0.509 0.000 0.627 43 A CB -0.288 18.032 19.000 -1.133 0.000 0.815 43 A HN 0.563 nan 8.150 nan 0.000 0.443 44 D N 0.247 120.616 120.400 -0.053 0.000 2.312 44 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 44 D C 0.280 176.594 176.300 0.022 0.000 0.964 44 D CA 0.985 54.993 54.000 0.013 0.000 0.877 44 D CB -0.329 40.468 40.800 -0.005 0.000 0.924 44 D HN 0.416 nan 8.370 nan 0.000 0.515 45 D N -0.648 119.749 120.400 -0.006 0.000 2.363 45 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 45 D C -0.287 175.820 176.300 -0.321 0.000 1.020 45 D CA 0.410 54.313 54.000 -0.161 0.000 0.892 45 D CB -0.093 40.560 40.800 -0.244 0.000 0.900 45 D HN 0.280 nan 8.370 nan 0.000 0.531 46 Y N -0.919 119.402 120.300 0.035 0.000 2.364 46 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 46 Y C -1.546 174.408 175.900 0.091 0.000 0.975 46 Y CA -2.278 55.871 58.100 0.081 0.000 1.089 46 Y CB 1.967 40.516 38.460 0.148 0.000 1.192 46 Y HN -0.192 nan 8.280 nan 0.000 0.454 47 P HA -0.058 nan 4.420 nan 0.000 0.222 47 P C -0.472 176.922 177.300 0.157 0.000 1.153 47 P CA 0.973 64.156 63.100 0.139 0.000 0.798 47 P CB 0.458 32.216 31.700 0.096 0.000 0.796 48 V N 0.472 120.503 119.914 0.196 0.000 2.513 48 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 48 V C -0.153 176.043 176.094 0.169 0.000 1.035 48 V CA -0.501 61.887 62.300 0.147 0.000 0.889 48 V CB 1.825 33.705 31.823 0.095 0.000 0.988 48 V HN -0.062 nan 8.190 nan 0.000 0.440 49 Q N 4.924 124.794 119.800 0.118 0.000 2.695 49 Q HA 0.510 4.850 4.340 -0.000 0.000 0.246 49 Q C -1.722 174.272 176.000 -0.011 0.000 0.961 49 Q CA -0.318 55.512 55.803 0.045 0.000 0.708 49 Q CB 1.304 30.149 28.738 0.179 0.000 1.282 49 Q HN 0.778 nan 8.270 nan 0.000 0.482 50 I N 2.224 122.771 120.570 -0.037 0.000 2.339 50 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 50 I C -0.256 176.000 176.117 0.232 0.000 0.994 50 I CA -0.538 60.807 61.300 0.074 0.000 1.191 50 I CB 1.964 39.999 38.000 0.058 0.000 1.343 50 I HN 0.426 nan 8.210 nan 0.000 0.458 51 S N 6.182 121.999 115.700 0.194 0.000 2.578 51 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 51 S C -0.650 173.951 174.600 0.001 0.000 1.091 51 S CA -0.625 57.648 58.200 0.122 0.000 1.032 51 S CB 2.234 65.450 63.200 0.027 0.000 1.064 51 S HN 0.399 nan 8.310 nan 0.000 0.508 52 L N 3.038 124.061 121.223 -0.333 0.000 2.264 52 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 52 L C -1.215 175.577 176.870 -0.130 0.000 1.044 52 L CA -0.130 54.507 54.840 -0.338 0.000 0.807 52 L CB 0.094 41.769 42.059 -0.640 0.000 1.192 52 L HN 0.588 nan 8.230 nan 0.000 0.425 53 I N 5.724 126.263 120.570 -0.052 0.000 2.378 53 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 53 I C -0.422 175.676 176.117 -0.032 0.000 0.992 53 I CA -1.021 60.258 61.300 -0.035 0.000 1.154 53 I CB 1.780 39.772 38.000 -0.013 0.000 1.315 53 I HN 0.204 nan 8.210 nan 0.000 0.448 54 V N 6.784 126.675 119.914 -0.038 0.000 2.470 54 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 54 V C 1.223 177.298 176.094 -0.031 0.000 1.040 54 V CA 0.118 62.397 62.300 -0.035 0.000 1.008 54 V CB 0.808 32.609 31.823 -0.037 0.000 0.990 54 V HN 0.803 nan 8.190 nan 0.000 0.477 55 E N 2.946 123.123 120.200 -0.038 0.000 2.285 55 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 55 E C 0.229 176.813 176.600 -0.026 0.000 0.997 55 E CA 0.516 56.896 56.400 -0.034 0.000 0.845 55 E CB 0.469 30.140 29.700 -0.047 0.000 0.782 55 E HN 0.743 nan 8.360 nan 0.000 0.491 56 E N 0.393 120.579 120.200 -0.025 0.000 2.256 56 E HA 0.243 4.593 4.350 -0.000 0.000 0.267 56 E C -1.013 175.580 176.600 -0.012 0.000 0.892 56 E CA -0.447 55.943 56.400 -0.017 0.000 0.775 56 E CB 2.049 31.738 29.700 -0.018 0.000 1.207 56 E HN -0.181 nan 8.360 nan 0.000 0.420 57 T N 1.931 116.481 114.554 -0.007 0.000 2.752 57 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 57 T C 0.119 174.821 174.700 0.002 0.000 0.923 57 T CA -0.295 61.804 62.100 -0.001 0.000 1.112 57 T CB -0.034 68.835 68.868 0.002 0.000 0.884 57 T HN 0.350 nan 8.240 nan 0.000 0.525 58 V N 1.635 121.552 119.914 0.005 0.000 3.076 58 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 58 V C -1.466 174.639 176.094 0.019 0.000 1.346 58 V CA -1.252 61.055 62.300 0.012 0.000 1.056 58 V CB 2.215 34.043 31.823 0.009 0.000 1.093 58 V HN 0.606 nan 8.190 nan 0.000 0.468 59 Q N 0.921 120.737 119.800 0.028 0.000 2.303 59 Q HA 0.647 4.987 4.340 -0.000 0.000 0.267 59 Q C -1.717 174.300 176.000 0.029 0.000 1.011 59 Q CA -0.381 55.442 55.803 0.033 0.000 0.740 59 Q CB 2.279 31.050 28.738 0.054 0.000 1.250 59 Q HN 0.673 nan 8.270 nan 0.000 0.458 60 L N 3.384 124.613 121.223 0.011 0.000 2.280 60 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 60 L C 0.259 177.125 176.870 -0.007 0.000 1.023 60 L CA -0.857 53.988 54.840 0.008 0.000 0.819 60 L CB 0.822 42.877 42.059 -0.007 0.000 1.212 60 L HN 0.346 nan 8.230 nan 0.000 0.420 61 R N 1.193 121.690 120.500 -0.004 0.000 2.694 61 R HA 0.044 4.384 4.340 -0.000 0.000 0.268 61 R C 1.039 177.367 176.300 0.047 0.000 1.061 61 R CA -0.575 55.497 56.100 -0.047 0.000 1.133 61 R CB 0.427 30.701 30.300 -0.044 0.000 1.020 61 R HN 0.647 nan 8.270 nan 0.000 0.475 62 H N 0.976 120.014 119.070 -0.054 0.000 2.518 62 H HA -0.045 4.511 4.556 -0.000 0.000 0.292 62 H C 1.593 176.894 175.328 -0.045 0.000 1.068 62 H CA 1.215 57.228 56.048 -0.058 0.000 1.275 62 H CB -0.694 29.031 29.762 -0.061 0.000 1.375 62 H HN 0.799 nan 8.280 nan 0.000 0.563 63 G N -0.060 108.966 108.800 0.376 0.000 2.403 63 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 63 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 63 G C 1.814 176.756 174.900 0.070 0.000 1.154 63 G CA 0.740 45.921 45.100 0.136 0.000 0.784 63 G HN 0.509 nan 8.290 nan 0.000 0.538 64 S N 0.254 116.002 115.700 0.080 0.000 2.377 64 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 64 S C 2.237 176.873 174.600 0.059 0.000 1.030 64 S CA 0.404 58.640 58.200 0.061 0.000 0.970 64 S CB -0.198 63.036 63.200 0.057 0.000 0.830 64 S HN 0.140 nan 8.310 nan 0.000 0.473 65 L N 1.956 123.207 121.223 0.046 0.000 1.990 65 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 65 L C 2.530 179.426 176.870 0.043 0.000 1.072 65 L CA 1.842 56.697 54.840 0.026 0.000 0.755 65 L CB -1.018 41.025 42.059 -0.027 0.000 0.889 65 L HN 0.248 nan 8.230 nan 0.000 0.432 66 E N -0.498 119.702 120.200 -0.001 0.000 2.047 66 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 66 E C 2.170 178.771 176.600 0.001 0.000 0.987 66 E CA 1.492 57.875 56.400 -0.028 0.000 0.799 66 E CB -0.321 29.331 29.700 -0.080 0.000 0.752 66 E HN 0.361 nan 8.360 nan 0.000 0.449 67 A N 0.096 122.923 122.820 0.011 0.000 1.908 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 67 A C 2.478 180.079 177.584 0.027 0.000 1.181 67 A CA 2.274 54.319 52.037 0.014 0.000 0.627 67 A CB -1.172 17.840 19.000 0.020 0.000 0.818 67 A HN 0.361 nan 8.150 nan 0.000 0.445 68 S N -0.860 114.880 115.700 0.068 0.000 2.338 68 S HA -0.189 4.281 4.470 -0.000 0.000 0.218 68 S C 2.282 176.918 174.600 0.061 0.000 1.032 68 S CA 1.358 59.616 58.200 0.097 0.000 0.999 68 S CB -0.440 62.883 63.200 0.205 0.000 0.905 68 S HN 0.561 nan 8.310 nan 0.000 0.439 69 R N 0.206 120.811 120.500 0.175 0.000 2.091 69 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 69 R C 2.321 178.595 176.300 -0.043 0.000 1.136 69 R CA 1.656 57.806 56.100 0.082 0.000 0.959 69 R CB -0.847 29.605 30.300 0.253 0.000 0.856 69 R HN 0.486 nan 8.270 nan 0.000 0.437 70 L N 1.006 122.220 121.223 -0.014 0.000 1.943 70 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 70 L C 2.422 179.266 176.870 -0.044 0.000 1.074 70 L CA 2.654 57.477 54.840 -0.028 0.000 0.759 70 L CB -1.013 41.032 42.059 -0.023 0.000 0.888 70 L HN 0.320 nan 8.230 nan 0.000 0.433 71 S N -0.737 114.939 115.700 -0.041 0.000 2.465 71 S HA -0.134 4.336 4.470 -0.000 0.000 0.241 71 S C 1.854 176.409 174.600 -0.074 0.000 1.000 71 S CA 0.929 59.100 58.200 -0.048 0.000 0.964 71 S CB -0.815 62.359 63.200 -0.044 0.000 0.763 71 S HN 0.554 nan 8.310 nan 0.000 0.512 72 A N 2.433 125.185 122.820 -0.114 0.000 1.887 72 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 72 A C 2.214 179.715 177.584 -0.139 0.000 1.198 72 A CA 0.985 52.926 52.037 -0.159 0.000 0.628 72 A CB -0.903 17.924 19.000 -0.288 0.000 0.847 72 A HN 0.660 nan 8.150 nan 0.000 0.449 73 N N -0.516 118.107 118.700 -0.127 0.000 2.270 73 N HA -0.137 4.603 4.740 -0.000 0.000 0.181 73 N C 1.962 177.420 175.510 -0.086 0.000 1.016 73 N CA 0.717 53.707 53.050 -0.100 0.000 0.870 73 N CB -0.166 38.309 38.487 -0.019 0.000 0.979 73 N HN 0.433 nan 8.380 nan 0.000 0.431 74 R N -0.297 120.170 120.500 -0.054 0.000 2.152 74 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 74 R C 1.905 178.170 176.300 -0.059 0.000 1.117 74 R CA 1.306 57.379 56.100 -0.044 0.000 0.981 74 R CB -0.228 30.055 30.300 -0.028 0.000 0.870 74 R HN 0.399 nan 8.270 nan 0.000 0.451 75 H N -0.022 118.954 119.070 -0.157 0.000 2.372 75 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 75 H C 1.905 177.091 175.328 -0.236 0.000 1.065 75 H CA 1.402 57.345 56.048 -0.176 0.000 1.364 75 H CB -0.032 29.625 29.762 -0.174 0.000 1.406 75 H HN 0.094 nan 8.280 nan 0.000 0.521 76 L N -0.183 120.865 121.223 -0.292 0.000 2.083 76 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 76 L C 2.272 178.880 176.870 -0.437 0.000 1.083 76 L CA 1.062 55.590 54.840 -0.519 0.000 0.752 76 L CB -0.292 41.230 42.059 -0.895 0.000 0.899 76 L HN 0.360 nan 8.230 nan 0.000 0.433 77 I N -0.230 120.188 120.570 -0.254 0.000 2.315 77 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 77 I C 2.709 178.738 176.117 -0.146 0.000 1.117 77 I CA 1.208 62.449 61.300 -0.100 0.000 1.404 77 I CB -0.196 37.788 38.000 -0.026 0.000 1.071 77 I HN 0.260 nan 8.210 nan 0.000 0.419 78 K N 0.800 121.068 120.400 -0.220 0.000 2.007 78 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 78 K C 1.896 178.304 176.600 -0.319 0.000 1.047 78 K CA 1.251 57.394 56.287 -0.240 0.000 0.937 78 K CB 0.129 32.477 32.500 -0.254 0.000 0.718 78 K HN 0.114 nan 8.250 nan 0.000 0.438 79 E N 0.377 120.277 120.200 -0.499 0.000 2.285 79 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 79 E C 1.582 177.914 176.600 -0.447 0.000 0.997 79 E CA 0.657 56.692 56.400 -0.609 0.000 0.845 79 E CB 0.379 29.479 29.700 -1.000 0.000 0.782 79 E HN 0.399 nan 8.360 nan 0.000 0.491 80 L N -1.007 120.045 121.223 -0.286 0.000 2.966 80 L HA 0.336 4.676 4.340 -0.000 0.000 0.262 80 L C 0.738 177.591 176.870 -0.027 0.000 1.165 80 L CA 0.058 54.828 54.840 -0.118 0.000 0.978 80 L CB 0.523 42.551 42.059 -0.051 0.000 1.337 80 L HN 0.009 nan 8.230 nan 0.000 0.563 81 G N 1.039 109.804 108.800 -0.059 0.000 2.690 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G C 0.142 175.068 174.900 0.045 0.000 1.277 81 G CA -0.351 44.741 45.100 -0.012 0.000 0.799 81 G HN 0.265 nan 8.290 nan 0.000 0.613 82 E N 0.274 120.493 120.200 0.032 0.000 2.204 82 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 82 E C 1.425 178.068 176.600 0.071 0.000 0.990 82 E CA 1.516 57.947 56.400 0.052 0.000 0.821 82 E CB 0.102 29.815 29.700 0.021 0.000 0.750 82 E HN 0.641 nan 8.360 nan 0.000 0.477 83 E N 0.161 120.396 120.200 0.058 0.000 3.157 83 E HA 0.176 4.526 4.350 -0.000 0.000 0.203 83 E C 0.174 176.808 176.600 0.057 0.000 0.982 83 E CA -0.490 55.931 56.400 0.034 0.000 1.217 83 E CB 1.149 30.857 29.700 0.014 0.000 1.123 83 E HN 0.113 nan 8.360 nan 0.000 0.457 84 G N 0.763 109.648 108.800 0.143 0.000 2.712 84 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.258 84 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.258 84 G C -0.202 174.808 174.900 0.183 0.000 1.241 84 G CA -0.283 44.932 45.100 0.191 0.000 0.923 84 G HN 0.082 nan 8.290 nan 0.000 0.548 85 D N -0.291 120.246 120.400 0.229 0.000 2.564 85 D HA 0.416 5.056 4.640 -0.000 0.000 0.226 85 D C -0.564 175.969 176.300 0.388 0.000 1.149 85 D CA -0.185 53.972 54.000 0.263 0.000 0.994 85 D CB -0.369 40.568 40.800 0.229 0.000 1.029 85 D HN 0.384 nan 8.370 nan 0.000 0.517 86 Y N -1.161 119.199 120.300 0.100 0.000 2.705 86 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 86 Y C -1.704 174.097 175.900 -0.165 0.000 1.221 86 Y CA -1.444 56.576 58.100 -0.132 0.000 1.059 86 Y CB 1.121 39.528 38.460 -0.089 0.000 1.298 86 Y HN -0.015 nan 8.280 nan 0.000 0.459 87 K N 2.153 122.472 120.400 -0.136 0.000 2.670 87 K HA 0.440 4.760 4.320 -0.000 0.000 0.274 87 K C -2.107 174.617 176.600 0.206 0.000 1.068 87 K CA -0.660 55.586 56.287 -0.068 0.000 0.967 87 K CB 1.622 34.063 32.500 -0.098 0.000 1.297 87 K HN 0.955 nan 8.250 nan 0.000 0.477 88 M N 2.085 121.847 119.600 0.269 0.000 2.528 88 M HA 0.464 4.944 4.480 -0.000 0.000 0.318 88 M C -1.081 175.386 176.300 0.279 0.000 1.195 88 M CA 0.037 55.496 55.300 0.265 0.000 1.000 88 M CB 2.193 34.937 32.600 0.241 0.000 1.615 88 M HN 0.802 nan 8.290 nan 0.000 0.469 89 T N 3.267 118.014 114.554 0.321 0.000 2.916 89 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 89 T C -1.681 173.243 174.700 0.373 0.000 1.119 89 T CA -0.643 61.651 62.100 0.322 0.000 1.008 89 T CB 1.724 70.783 68.868 0.319 0.000 1.129 89 T HN 0.556 nan 8.240 nan 0.000 0.480 90 L N 3.739 125.134 121.223 0.288 0.000 2.366 90 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 90 L C 1.347 178.313 176.870 0.160 0.000 1.010 90 L CA -0.554 54.356 54.840 0.116 0.000 0.879 90 L CB 0.554 42.651 42.059 0.062 0.000 1.228 90 L HN 0.651 nan 8.230 nan 0.000 0.439 91 R N 1.352 121.913 120.500 0.103 0.000 2.276 91 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 91 R C -0.184 176.256 176.300 0.233 0.000 1.017 91 R CA 0.143 56.353 56.100 0.183 0.000 1.010 91 R CB -0.196 30.182 30.300 0.129 0.000 0.900 91 R HN 0.298 nan 8.270 nan 0.000 0.469 92 K N 1.327 121.797 120.400 0.117 0.000 2.130 92 K HA 0.336 4.656 4.320 -0.000 0.000 0.268 92 K C -0.932 175.754 176.600 0.142 0.000 0.983 92 K CA -0.653 55.724 56.287 0.150 0.000 0.893 92 K CB 0.965 33.466 32.500 0.002 0.000 1.066 92 K HN -0.130 nan 8.250 nan 0.000 0.450 93 F N 2.713 122.616 119.950 -0.079 0.000 2.532 93 F HA 0.306 4.833 4.527 -0.000 0.000 0.321 93 F C -1.750 173.833 175.800 -0.361 0.000 1.089 93 F CA -2.515 55.348 58.000 -0.229 0.000 0.926 93 F CB 1.748 40.482 39.000 -0.443 0.000 1.168 93 F HN 0.283 nan 8.300 nan 0.000 0.459 94 P HA 0.082 nan 4.420 nan 0.000 0.263 94 P C 0.056 177.269 177.300 -0.145 0.000 1.601 94 P CA 0.284 63.321 63.100 -0.106 0.000 1.161 94 P CB 0.058 31.730 31.700 -0.046 0.000 1.730 95 H N 0.599 119.708 119.070 0.064 0.000 2.451 95 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 95 H C 0.869 176.204 175.328 0.011 0.000 1.028 95 H CA 0.524 56.595 56.048 0.038 0.000 1.349 95 H CB 0.078 29.862 29.762 0.037 0.000 1.444 95 H HN 0.355 nan 8.280 nan 0.000 0.538 96 Q N 2.356 122.236 119.800 0.132 0.000 2.263 96 Q HA 0.127 4.467 4.340 -0.000 0.000 0.270 96 Q C -0.725 175.302 176.000 0.046 0.000 1.104 96 Q CA -0.055 55.805 55.803 0.095 0.000 0.909 96 Q CB 0.266 29.056 28.738 0.087 0.000 1.214 96 Q HN -0.016 nan 8.270 nan 0.000 0.400 97 V N 6.105 126.066 119.914 0.079 0.000 2.686 97 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 97 V C 0.272 176.453 176.094 0.144 0.000 1.055 97 V CA -0.298 62.044 62.300 0.070 0.000 1.050 97 V CB 0.599 32.433 31.823 0.018 0.000 0.984 97 V HN 0.689 nan 8.190 nan 0.000 0.482 98 L N 5.382 126.598 121.223 -0.011 0.000 2.346 98 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 98 L C -0.027 176.814 176.870 -0.048 0.000 1.007 98 L CA -0.797 53.985 54.840 -0.096 0.000 0.818 98 L CB 1.847 43.609 42.059 -0.494 0.000 1.284 98 L HN 0.643 nan 8.230 nan 0.000 0.424 99 R N 0.973 121.475 120.500 0.003 0.000 2.923 99 R HA 0.754 5.094 4.340 -0.000 0.000 0.252 99 R C -1.107 175.243 176.300 0.083 0.000 1.130 99 R CA -0.982 55.105 56.100 -0.023 0.000 1.043 99 R CB 2.164 32.333 30.300 -0.219 0.000 1.205 99 R HN 0.559 nan 8.270 nan 0.000 0.495 100 E N 0.904 121.120 120.200 0.026 0.000 2.343 100 E HA 0.087 4.437 4.350 -0.000 0.000 0.286 100 E C -1.542 175.056 176.600 -0.003 0.000 0.915 100 E CA -0.584 55.845 56.400 0.048 0.000 0.784 100 E CB 1.488 31.252 29.700 0.108 0.000 1.251 100 E HN 0.486 nan 8.360 nan 0.000 0.407 101 N N 4.364 123.050 118.700 -0.024 0.000 2.739 101 N HA 0.052 4.792 4.740 -0.000 0.000 0.266 101 N C -0.776 174.734 175.510 0.001 0.000 1.168 101 N CA 0.036 53.076 53.050 -0.017 0.000 1.055 101 N CB 0.161 38.633 38.487 -0.026 0.000 1.393 101 N HN 0.387 nan 8.380 nan 0.000 0.514 115 G N 1.318 110.124 108.800 0.010 0.000 3.198 115 G HA2 0.189 4.149 3.960 -0.000 0.000 0.203 115 G HA3 0.189 4.149 3.960 -0.000 0.000 0.203 115 G C 0.725 175.630 174.900 0.008 0.000 1.950 115 G CA -0.204 44.900 45.100 0.007 0.000 0.798 115 G HN 0.363 nan 8.290 nan 0.000 0.720 116 M N 0.779 120.383 119.600 0.007 0.000 2.495 116 M HA 0.294 4.774 4.480 -0.000 0.000 0.237 116 M C 1.136 177.446 176.300 0.016 0.000 1.131 116 M CA -0.214 55.091 55.300 0.009 0.000 1.032 116 M CB -0.489 32.113 32.600 0.004 0.000 1.513 116 M HN 0.287 nan 8.290 nan 0.000 0.488 117 R N 1.155 121.665 120.500 0.017 0.000 2.442 117 R HA 0.348 4.688 4.340 -0.000 0.000 0.291 117 R C 0.265 176.583 176.300 0.030 0.000 1.069 117 R CA 0.697 56.809 56.100 0.020 0.000 1.022 117 R CB 0.372 30.682 30.300 0.016 0.000 0.976 117 R HN 0.288 nan 8.270 nan 0.000 0.443 118 A N 3.158 126.001 122.820 0.037 0.000 2.466 118 A HA -0.229 4.091 4.320 -0.000 0.000 0.295 118 A C 0.973 178.602 177.584 0.075 0.000 1.465 118 A CA 0.934 53.004 52.037 0.055 0.000 0.744 118 A CB -1.749 17.279 19.000 0.046 0.000 1.098 118 A HN 1.011 nan 8.150 nan 0.000 0.402 119 A N -0.114 122.753 122.820 0.078 0.000 2.167 119 A HA 0.387 4.707 4.320 -0.000 0.000 0.214 119 A C 0.619 178.256 177.584 0.088 0.000 1.151 119 A CA 0.609 52.685 52.037 0.065 0.000 0.735 119 A CB -0.132 18.890 19.000 0.036 0.000 0.802 119 A HN 1.595 nan 8.150 nan 0.000 0.467 120 F N 1.829 121.773 119.950 -0.011 0.000 2.546 120 F HA 0.360 4.887 4.527 -0.000 0.000 0.388 120 F C 1.223 177.022 175.800 -0.001 0.000 1.051 120 F CA -0.059 57.930 58.000 -0.018 0.000 1.130 120 F CB 0.014 39.005 39.000 -0.016 0.000 1.044 120 F HN 0.164 nan 8.300 nan 0.000 0.553 121 G N 5.926 114.558 108.800 -0.280 0.000 2.634 121 G HA2 0.239 4.199 3.960 -0.000 0.000 0.255 121 G HA3 0.239 4.199 3.960 -0.000 0.000 0.255 121 G C -0.810 174.035 174.900 -0.092 0.000 1.205 121 G CA -0.883 44.126 45.100 -0.151 0.000 0.884 121 G HN 0.809 nan 8.290 nan 0.000 0.549 122 K N -0.798 119.600 120.400 -0.002 0.000 2.098 122 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 122 K C -0.716 175.906 176.600 0.035 0.000 0.999 122 K CA -0.890 55.426 56.287 0.049 0.000 0.924 122 K CB 1.302 33.837 32.500 0.058 0.000 1.028 122 K HN 0.120 nan 8.250 nan 0.000 0.466 123 I N 2.852 123.465 120.570 0.072 0.000 2.581 123 I HA -0.123 4.047 4.170 -0.000 0.000 0.285 123 I C 1.026 177.157 176.117 0.024 0.000 1.129 123 I CA 0.175 61.513 61.300 0.063 0.000 1.397 123 I CB 1.088 39.141 38.000 0.089 0.000 1.399 123 I HN 0.677 nan 8.210 nan 0.000 0.537 124 V N 3.362 123.267 119.914 -0.015 0.000 3.523 124 V HA 0.743 4.863 4.120 -0.000 0.000 0.255 124 V C 0.780 176.821 176.094 -0.088 0.000 1.226 124 V CA 0.911 63.189 62.300 -0.037 0.000 1.092 124 V CB -0.176 31.630 31.823 -0.029 0.000 0.817 124 V HN 0.793 nan 8.190 nan 0.000 0.458 125 G N 0.249 108.954 108.800 -0.158 0.000 2.428 125 G HA2 0.560 4.520 3.960 -0.000 0.000 0.305 125 G HA3 0.560 4.520 3.960 -0.000 0.000 0.305 125 G C -0.856 173.871 174.900 -0.288 0.000 1.260 125 G CA 0.208 45.161 45.100 -0.245 0.000 0.853 125 G HN 0.827 nan 8.290 nan 0.000 0.480 126 T N -2.563 111.705 114.554 -0.476 0.000 2.916 126 T HA 0.887 5.237 4.350 -0.000 0.000 0.305 126 T C -0.450 174.039 174.700 -0.352 0.000 1.119 126 T CA 0.085 61.989 62.100 -0.328 0.000 1.008 126 T CB 1.744 70.491 68.868 -0.202 0.000 1.129 126 T HN 2.112 nan 8.240 nan 0.000 0.480 127 A N 1.078 123.795 122.820 -0.172 0.000 2.515 127 A HA 0.981 5.301 4.320 -0.000 0.000 0.296 127 A C -0.505 177.061 177.584 -0.030 0.000 1.094 127 A CA -0.890 51.083 52.037 -0.106 0.000 0.718 127 A CB 1.413 20.368 19.000 -0.075 0.000 1.307 127 A HN 1.627 nan 8.150 nan 0.000 0.408 128 A N 1.206 124.018 122.820 -0.013 0.000 2.271 128 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 128 A C 0.023 177.627 177.584 0.033 0.000 1.245 128 A CA -0.568 51.481 52.037 0.021 0.000 0.857 128 A CB 0.325 19.324 19.000 -0.001 0.000 1.175 128 A HN 0.727 nan 8.150 nan 0.000 0.512 129 R N 1.611 122.150 120.500 0.065 0.000 2.267 129 R HA 0.468 4.808 4.340 -0.000 0.000 0.319 129 R C -1.166 175.158 176.300 0.039 0.000 1.067 129 R CA -0.121 56.009 56.100 0.051 0.000 0.936 129 R CB 1.096 31.433 30.300 0.062 0.000 1.006 129 R HN 0.455 nan 8.270 nan 0.000 0.452 130 V N 4.164 124.089 119.914 0.019 0.000 2.577 130 V HA 0.172 4.292 4.120 -0.000 0.000 0.303 130 V C -0.202 175.894 176.094 0.004 0.000 1.042 130 V CA -1.016 61.288 62.300 0.006 0.000 0.872 130 V CB 1.868 33.681 31.823 -0.017 0.000 0.998 130 V HN 0.636 nan 8.190 nan 0.000 0.423 131 Q N 2.178 121.980 119.800 0.004 0.000 2.317 131 Q HA 0.631 4.971 4.340 -0.000 0.000 0.229 131 Q C 0.389 176.386 176.000 -0.004 0.000 0.984 131 Q CA -0.324 55.480 55.803 0.002 0.000 0.911 131 Q CB 1.577 30.318 28.738 0.005 0.000 1.217 131 Q HN 0.905 nan 8.270 nan 0.000 0.501 132 A N -0.035 122.782 122.820 -0.005 0.000 2.483 132 A HA 0.425 4.745 4.320 -0.000 0.000 0.238 132 A C 1.036 178.615 177.584 -0.008 0.000 1.070 132 A CA 0.711 52.742 52.037 -0.009 0.000 0.770 132 A CB -0.471 18.523 19.000 -0.009 0.000 1.008 132 A HN 1.004 nan 8.150 nan 0.000 0.497 133 G N 0.774 109.567 108.800 -0.011 0.000 2.176 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 133 G C -0.051 174.846 174.900 -0.006 0.000 1.024 133 G CA 0.650 45.746 45.100 -0.007 0.000 0.755 133 G HN 0.890 nan 8.290 nan 0.000 0.507 134 E N -0.581 119.611 120.200 -0.013 0.000 2.232 134 E HA 0.431 4.781 4.350 -0.000 0.000 0.264 134 E C 0.068 176.651 176.600 -0.028 0.000 0.973 134 E CA -0.751 55.641 56.400 -0.013 0.000 0.849 134 E CB 0.917 30.609 29.700 -0.013 0.000 1.198 134 E HN 0.421 nan 8.360 nan 0.000 0.407 135 Q N 1.796 121.581 119.800 -0.024 0.000 2.377 135 Q HA 0.113 4.453 4.340 -0.000 0.000 0.249 135 Q C 0.414 176.360 176.000 -0.090 0.000 1.005 135 Q CA -0.188 55.590 55.803 -0.042 0.000 0.912 135 Q CB 1.140 29.876 28.738 -0.005 0.000 1.223 135 Q HN 0.376 nan 8.270 nan 0.000 0.459 136 L N 2.913 124.036 121.223 -0.167 0.000 2.068 136 L HA 0.183 4.523 4.340 -0.000 0.000 0.204 136 L C -0.380 176.177 176.870 -0.520 0.000 1.076 136 L CA 1.691 56.322 54.840 -0.348 0.000 0.753 136 L CB 0.376 42.193 42.059 -0.402 0.000 0.910 136 L HN 0.439 nan 8.230 nan 0.000 0.439 137 F N -1.482 118.358 119.950 -0.182 0.000 2.579 137 F HA 0.550 5.076 4.527 -0.000 0.000 0.324 137 F C -0.225 175.485 175.800 -0.150 0.000 1.058 137 F CA -0.821 57.067 58.000 -0.187 0.000 0.944 137 F CB 2.053 40.806 39.000 -0.411 0.000 1.245 137 F HN -0.429 nan 8.300 nan 0.000 0.477 138 T N 1.634 116.322 114.554 0.223 0.000 3.293 138 T HA 0.623 4.973 4.350 -0.000 0.000 0.320 138 T C -1.026 173.638 174.700 -0.059 0.000 0.995 138 T CA -0.650 61.474 62.100 0.041 0.000 1.041 138 T CB 1.297 70.141 68.868 -0.040 0.000 1.058 138 T HN 0.739 nan 8.240 nan 0.000 0.453 139 A N 2.927 125.697 122.820 -0.084 0.000 2.320 139 A HA 0.920 5.240 4.320 -0.000 0.000 0.334 139 A C -1.617 175.645 177.584 -0.537 0.000 1.147 139 A CA -0.727 51.198 52.037 -0.186 0.000 0.820 139 A CB 0.921 19.850 19.000 -0.119 0.000 1.218 139 A HN 0.808 nan 8.150 nan 0.000 0.482 140 Y N 0.149 120.399 120.300 -0.084 0.000 2.346 140 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 140 Y C 0.366 175.972 175.900 -0.491 0.000 0.985 140 Y CA -0.643 57.327 58.100 -0.216 0.000 1.112 140 Y CB 1.871 40.180 38.460 -0.251 0.000 1.170 140 Y HN 1.045 nan 8.280 nan 0.000 0.447 141 C N 0.438 119.708 119.300 -0.049 0.000 3.335 141 C HA 0.631 5.091 4.460 -0.000 0.000 0.356 141 C C -0.988 174.211 174.990 0.348 0.000 1.570 141 C CA -1.084 57.995 59.018 0.101 0.000 1.271 141 C CB 1.451 29.225 27.740 0.057 0.000 1.873 141 C HN 0.766 nan 8.230 nan 0.000 0.439 142 N N 0.514 119.400 118.700 0.310 0.000 2.434 142 N HA 0.337 5.077 4.740 -0.000 0.000 0.266 142 N C 1.283 176.861 175.510 0.114 0.000 1.223 142 N CA -0.384 52.792 53.050 0.209 0.000 0.972 142 N CB 1.313 39.899 38.487 0.165 0.000 1.207 142 N HN 0.642 nan 8.380 nan 0.000 0.525 143 V N 1.144 121.106 119.914 0.080 0.000 2.392 143 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 143 V C 1.960 178.062 176.094 0.014 0.000 1.059 143 V CA 1.740 64.065 62.300 0.042 0.000 1.051 143 V CB -0.618 31.226 31.823 0.034 0.000 0.658 143 V HN 0.620 nan 8.190 nan 0.000 0.455 144 E N 0.292 120.506 120.200 0.022 0.000 2.028 144 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 144 E C 1.542 178.122 176.600 -0.034 0.000 0.988 144 E CA 1.383 57.784 56.400 0.001 0.000 0.799 144 E CB -0.232 29.485 29.700 0.028 0.000 0.755 144 E HN 0.592 nan 8.360 nan 0.000 0.447 145 D N 0.380 120.791 120.400 0.018 0.000 2.338 145 D HA 0.021 4.661 4.640 -0.000 0.000 0.239 145 D C 1.107 177.369 176.300 -0.063 0.000 1.095 145 D CA 0.229 54.246 54.000 0.028 0.000 0.888 145 D CB 0.202 41.078 40.800 0.128 0.000 0.899 145 D HN 0.123 nan 8.370 nan 0.000 0.525 146 A N 0.441 123.211 122.820 -0.084 0.000 2.209 146 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 146 A C 1.986 179.480 177.584 -0.151 0.000 1.158 146 A CA 0.768 52.748 52.037 -0.095 0.000 0.742 146 A CB 0.088 19.058 19.000 -0.050 0.000 0.790 146 A HN -0.059 nan 8.150 nan 0.000 0.472 147 E N -0.721 119.332 120.200 -0.245 0.000 2.276 147 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 147 E C 1.147 177.606 176.600 -0.235 0.000 0.983 147 E CA 0.463 56.705 56.400 -0.262 0.000 0.861 147 E CB -0.202 29.309 29.700 -0.315 0.000 0.817 147 E HN 0.710 nan 8.360 nan 0.000 0.485 148 H N -0.543 118.486 119.070 -0.068 0.000 2.535 148 H HA 0.051 4.607 4.556 -0.000 0.000 0.273 148 H C 2.002 177.258 175.328 -0.119 0.000 0.983 148 H CA 0.311 56.335 56.048 -0.039 0.000 1.238 148 H CB 0.149 29.851 29.762 -0.100 0.000 1.412 148 H HN -0.018 nan 8.280 nan 0.000 0.562 149 V N 0.829 120.651 119.914 -0.152 0.000 2.725 149 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 149 V C 1.893 177.678 176.094 -0.514 0.000 1.058 149 V CA 1.226 63.285 62.300 -0.402 0.000 1.080 149 V CB -0.011 31.570 31.823 -0.404 0.000 0.713 149 V HN 0.200 nan 8.190 nan 0.000 0.465 150 K N -0.206 120.027 120.400 -0.278 0.000 2.155 150 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 150 K C 2.024 178.525 176.600 -0.165 0.000 1.052 150 K CA 1.457 57.641 56.287 -0.172 0.000 0.948 150 K CB -0.011 32.439 32.500 -0.083 0.000 0.728 150 K HN 0.362 nan 8.250 nan 0.000 0.448 151 E N 1.015 121.103 120.200 -0.188 0.000 2.216 151 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 151 E C 1.635 177.982 176.600 -0.422 0.000 0.988 151 E CA 0.926 57.161 56.400 -0.274 0.000 0.834 151 E CB 0.009 29.566 29.700 -0.238 0.000 0.772 151 E HN 0.258 nan 8.360 nan 0.000 0.479 152 A N -0.174 122.438 122.820 -0.347 0.000 1.898 152 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 152 A C 2.113 179.597 177.584 -0.166 0.000 1.181 152 A CA 1.086 52.942 52.037 -0.301 0.000 0.620 152 A CB -0.833 17.985 19.000 -0.304 0.000 0.819 152 A HN 0.405 nan 8.150 nan 0.000 0.442 153 F N -1.079 118.710 119.950 -0.268 0.000 2.367 153 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 153 F C 2.619 178.160 175.800 -0.431 0.000 1.094 153 F CA 0.598 58.446 58.000 -0.253 0.000 1.409 153 F CB -0.031 38.901 39.000 -0.113 0.000 1.064 153 F HN 0.175 nan 8.300 nan 0.000 0.528 154 R N 1.182 121.484 120.500 -0.330 0.000 2.120 154 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 154 R C 2.078 177.907 176.300 -0.785 0.000 1.123 154 R CA 1.139 56.773 56.100 -0.776 0.000 0.975 154 R CB -0.119 29.947 30.300 -0.391 0.000 0.866 154 R HN 0.259 nan 8.270 nan 0.000 0.446 155 R N -0.629 119.611 120.500 -0.434 0.000 2.127 155 R HA 0.055 4.395 4.340 -0.000 0.000 0.217 155 R C 2.226 178.400 176.300 -0.210 0.000 1.074 155 R CA 0.880 56.804 56.100 -0.293 0.000 0.991 155 R CB -0.068 30.084 30.300 -0.246 0.000 0.895 155 R HN 0.166 nan 8.270 nan 0.000 0.450 156 A N 1.413 124.119 122.820 -0.189 0.000 1.873 156 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 156 A C 1.892 179.506 177.584 0.050 0.000 1.186 156 A CA 1.227 53.224 52.037 -0.065 0.000 0.616 156 A CB -0.720 18.226 19.000 -0.091 0.000 0.823 156 A HN 0.522 nan 8.150 nan 0.000 0.442 157 Y N -0.086 120.239 120.300 0.042 0.000 2.680 157 Y HA 0.067 4.617 4.550 -0.000 0.000 0.303 157 Y C 1.372 177.286 175.900 0.024 0.000 1.166 157 Y CA 0.263 58.383 58.100 0.034 0.000 1.344 157 Y CB -1.152 37.320 38.460 0.021 0.000 1.002 157 Y HN 0.246 nan 8.280 nan 0.000 0.537 158 N N 0.954 119.809 118.700 0.258 0.000 2.415 158 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 158 N C 0.677 176.255 175.510 0.113 0.000 1.042 158 N CA 0.487 53.657 53.050 0.201 0.000 0.902 158 N CB 0.071 38.611 38.487 0.088 0.000 0.986 158 N HN 0.499 nan 8.380 nan 0.000 0.447 159 K N 0.973 121.428 120.400 0.092 0.000 2.500 159 K HA 0.248 4.568 4.320 -0.000 0.000 0.206 159 K C 0.248 176.897 176.600 0.081 0.000 1.034 159 K CA 0.058 56.388 56.287 0.071 0.000 1.179 159 K CB 0.394 32.924 32.500 0.050 0.000 0.884 159 K HN 0.258 nan 8.250 nan 0.000 0.493 160 I N -4.852 115.775 120.570 0.095 0.000 2.934 160 I HA 0.297 4.467 4.170 -0.000 0.000 0.306 160 I C 0.839 176.992 176.117 0.060 0.000 1.110 160 I CA -0.962 60.384 61.300 0.077 0.000 1.019 160 I CB 2.000 40.049 38.000 0.081 0.000 1.227 160 I HN -0.284 nan 8.210 nan 0.000 0.434 161 T N 1.449 116.028 114.554 0.041 0.000 2.720 161 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 161 T C -1.254 173.452 174.700 0.010 0.000 1.037 161 T CA 1.490 63.606 62.100 0.027 0.000 1.144 161 T CB -1.168 67.714 68.868 0.024 0.000 0.864 161 T HN 0.633 nan 8.240 nan 0.000 0.444 162 P HA 0.462 nan 4.420 nan 0.000 0.283 162 P C -0.713 176.557 177.300 -0.051 0.000 1.278 162 P CA -0.370 62.717 63.100 -0.021 0.000 0.834 162 P CB 1.167 32.855 31.700 -0.020 0.000 1.150 163 S N -0.579 115.069 115.700 -0.087 0.000 2.614 163 S HA 0.439 4.909 4.470 -0.000 0.000 0.265 163 S C 0.053 174.555 174.600 -0.163 0.000 1.303 163 S CA -0.170 57.928 58.200 -0.169 0.000 1.000 163 S CB 0.091 63.201 63.200 -0.150 0.000 0.935 163 S HN 0.554 nan 8.310 nan 0.000 0.551 164 C N 0.649 119.791 119.300 -0.263 0.000 3.171 164 C HA 0.617 5.077 4.460 -0.000 0.000 0.308 164 C C -0.467 174.459 174.990 -0.107 0.000 1.334 164 C CA -1.046 57.888 59.018 -0.140 0.000 1.473 164 C CB 1.647 29.367 27.740 -0.032 0.000 1.866 164 C HN 0.832 nan 8.230 nan 0.000 0.465 165 R N 0.951 121.439 120.500 -0.020 0.000 2.437 165 R HA 0.620 4.960 4.340 -0.000 0.000 0.310 165 R C -1.208 175.135 176.300 0.072 0.000 0.955 165 R CA -0.344 55.767 56.100 0.018 0.000 0.851 165 R CB 1.168 31.472 30.300 0.007 0.000 1.161 165 R HN 0.608 nan 8.270 nan 0.000 0.446 166 I N 3.302 123.947 120.570 0.125 0.000 2.257 166 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 166 I C 0.195 176.389 176.117 0.128 0.000 1.137 166 I CA -0.183 61.226 61.300 0.182 0.000 1.255 166 I CB 0.305 38.454 38.000 0.248 0.000 1.485 166 I HN 0.287 nan 8.210 nan 0.000 0.534 167 K N 5.251 125.711 120.400 0.099 0.000 2.227 167 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 167 K C -0.653 175.994 176.600 0.078 0.000 1.041 167 K CA -0.522 55.809 56.287 0.073 0.000 0.905 167 K CB 1.395 33.925 32.500 0.050 0.000 1.068 167 K HN 0.232 nan 8.250 nan 0.000 0.470 168 V N 4.542 124.494 119.914 0.064 0.000 2.455 168 V HA 0.013 4.133 4.120 -0.000 0.000 0.273 168 V C 1.036 177.163 176.094 0.054 0.000 1.045 168 V CA 0.082 62.416 62.300 0.057 0.000 0.976 168 V CB 1.049 32.898 31.823 0.044 0.000 0.993 168 V HN 0.890 nan 8.190 nan 0.000 0.475 169 E N 3.958 124.194 120.200 0.060 0.000 2.251 169 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 169 E C 0.641 177.284 176.600 0.071 0.000 0.964 169 E CA 0.655 57.094 56.400 0.065 0.000 0.868 169 E CB 0.423 30.167 29.700 0.074 0.000 0.828 169 E HN 0.618 nan 8.360 nan 0.000 0.481 170 R N -0.723 119.825 120.500 0.080 0.000 2.467 170 R HA 0.622 4.962 4.340 -0.000 0.000 0.299 170 R C -1.023 175.321 176.300 0.073 0.000 1.120 170 R CA -0.014 56.136 56.100 0.084 0.000 0.940 170 R CB 1.715 32.084 30.300 0.116 0.000 1.161 170 R HN 0.089 nan 8.270 nan 0.000 0.506 171 G N 2.197 111.031 108.800 0.057 0.000 3.100 171 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.233 171 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.233 171 G C -0.093 174.828 174.900 0.035 0.000 3.794 171 G CA -0.592 44.537 45.100 0.047 0.000 0.453 171 G HN 0.571 nan 8.290 nan 0.000 0.329 172 E N 0.135 120.355 120.200 0.032 0.000 2.445 172 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 172 E C 0.110 176.723 176.600 0.021 0.000 1.069 172 E CA 0.142 56.557 56.400 0.025 0.000 0.871 172 E CB 0.551 30.266 29.700 0.024 0.000 0.991 172 E HN 0.508 nan 8.360 nan 0.000 0.481 173 E N 1.474 121.687 120.200 0.022 0.000 2.028 173 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 173 E C -0.705 175.901 176.600 0.010 0.000 1.171 173 E CA -0.072 56.338 56.400 0.017 0.000 1.186 173 E CB 0.185 29.897 29.700 0.020 0.000 1.256 173 E HN 0.028 nan 8.360 nan 0.000 0.474 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.004 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502