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 3cc4_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 0.000 176.656 176.600 0.094 0.000 0.988 4 K CA 0.000 56.343 56.287 0.093 0.000 0.838 4 K CB 0.000 32.603 32.500 0.172 0.000 1.064 5 P HA 0.324 nan 4.420 nan 0.000 0.274 5 P C 0.357 177.703 177.300 0.076 0.000 1.246 5 P CA -0.494 62.633 63.100 0.046 0.000 0.795 5 P CB 0.665 32.370 31.700 0.008 0.000 1.006 6 A N 0.592 123.454 122.820 0.070 0.000 2.167 6 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 6 A C 1.949 179.558 177.584 0.041 0.000 1.151 6 A CA 1.139 53.234 52.037 0.097 0.000 0.735 6 A CB -1.249 17.799 19.000 0.078 0.000 0.802 6 A HN 0.593 nan 8.150 nan 0.000 0.467 7 S N -0.193 115.502 115.700 -0.008 0.000 2.442 7 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 7 S C 1.740 176.272 174.600 -0.113 0.000 1.007 7 S CA 1.621 59.794 58.200 -0.044 0.000 0.965 7 S CB -0.580 62.594 63.200 -0.043 0.000 0.773 7 S HN 0.565 nan 8.310 nan 0.000 0.504 8 M N -0.707 118.766 119.600 -0.212 0.000 2.447 8 M HA 0.194 4.674 4.480 -0.000 0.000 0.264 8 M C 0.847 176.741 176.300 -0.676 0.000 1.095 8 M CA 1.063 56.064 55.300 -0.497 0.000 1.125 8 M CB -0.050 32.096 32.600 -0.757 0.000 1.389 8 M HN 0.379 nan 8.290 nan 0.000 0.459 9 Y N -1.209 119.092 120.300 0.001 0.000 2.499 9 Y HA 0.208 4.758 4.550 -0.000 0.000 0.253 9 Y C 2.092 177.998 175.900 0.009 0.000 1.105 9 Y CA -0.603 57.501 58.100 0.006 0.000 1.240 9 Y CB 0.086 38.556 38.460 0.016 0.000 1.289 9 Y HN 0.096 nan 8.280 nan 0.000 0.534 10 R N 0.405 120.972 120.500 0.112 0.000 2.120 10 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 10 R C -0.557 175.775 176.300 0.052 0.000 1.123 10 R CA 1.245 57.390 56.100 0.075 0.000 0.975 10 R CB -0.502 29.826 30.300 0.046 0.000 0.866 10 R HN 0.061 nan 8.270 nan 0.000 0.446 11 D N 1.230 121.651 120.400 0.036 0.000 2.313 11 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 11 D C -0.033 176.289 176.300 0.036 0.000 1.094 11 D CA -0.343 53.672 54.000 0.025 0.000 0.925 11 D CB 1.374 42.178 40.800 0.007 0.000 1.188 11 D HN 0.110 nan 8.370 nan 0.000 0.430 12 I N 1.970 122.558 120.570 0.030 0.000 2.276 12 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 12 I C 0.148 176.280 176.117 0.025 0.000 1.109 12 I CA -0.143 61.178 61.300 0.035 0.000 1.229 12 I CB 0.161 38.181 38.000 0.033 0.000 1.452 12 I HN 0.262 nan 8.210 nan 0.000 0.497 13 D N 3.007 123.421 120.400 0.023 0.000 2.520 13 D HA 0.149 4.789 4.640 -0.000 0.000 0.223 13 D C 0.247 176.553 176.300 0.010 0.000 1.186 13 D CA -0.183 53.824 54.000 0.011 0.000 0.821 13 D CB 0.484 41.283 40.800 -0.001 0.000 1.072 13 D HN 0.208 nan 8.370 nan 0.000 0.518 14 K N 0.241 120.653 120.400 0.021 0.000 2.350 14 K HA 0.617 4.937 4.320 -0.000 0.000 0.241 14 K C -2.575 174.046 176.600 0.036 0.000 0.994 14 K CA -1.899 54.397 56.287 0.016 0.000 0.839 14 K CB 1.778 34.283 32.500 0.007 0.000 1.244 14 K HN -0.197 nan 8.250 nan 0.000 0.443 15 P HA 0.090 nan 4.420 nan 0.000 0.273 15 P C -1.476 175.890 177.300 0.110 0.000 1.250 15 P CA -0.438 62.702 63.100 0.067 0.000 0.793 15 P CB 0.515 32.258 31.700 0.071 0.000 1.011 16 A N 1.280 124.168 122.820 0.114 0.000 2.438 16 A HA 0.133 4.453 4.320 -0.000 0.000 0.280 16 A C -0.914 176.800 177.584 0.217 0.000 1.160 16 A CA 0.210 52.328 52.037 0.135 0.000 0.821 16 A CB -1.074 17.980 19.000 0.090 0.000 1.101 16 A HN 0.501 nan 8.150 nan 0.000 0.515 17 Y N 3.822 124.161 120.300 0.065 0.000 2.915 17 Y HA 0.349 4.899 4.550 -0.000 0.000 0.350 17 Y C 1.286 177.232 175.900 0.077 0.000 1.061 17 Y CA -0.166 57.983 58.100 0.081 0.000 1.179 17 Y CB 0.681 39.188 38.460 0.079 0.000 1.180 17 Y HN 0.726 nan 8.280 nan 0.000 0.605 18 T N -1.349 113.193 114.554 -0.019 0.000 2.955 18 T HA 0.212 4.562 4.350 -0.000 0.000 0.251 18 T C 0.617 175.262 174.700 -0.092 0.000 1.002 18 T CA -0.272 61.797 62.100 -0.052 0.000 0.970 18 T CB 0.064 68.935 68.868 0.006 0.000 1.091 18 T HN 0.188 nan 8.240 nan 0.000 0.495 19 R N 2.938 123.401 120.500 -0.062 0.000 2.540 19 R HA 0.204 4.544 4.340 -0.000 0.000 0.317 19 R C 1.014 177.256 176.300 -0.098 0.000 1.233 19 R CA -0.055 56.032 56.100 -0.021 0.000 1.003 19 R CB -0.519 29.895 30.300 0.191 0.000 1.034 19 R HN 0.530 nan 8.270 nan 0.000 0.483 20 R N 1.597 122.020 120.500 -0.129 0.000 2.293 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.219 20 R C 1.363 177.557 176.300 -0.178 0.000 1.091 20 R CA 1.076 57.094 56.100 -0.136 0.000 1.004 20 R CB 0.214 30.454 30.300 -0.100 0.000 0.865 20 R HN 0.579 nan 8.270 nan 0.000 0.469 21 E N -0.243 119.770 120.200 -0.312 0.000 2.481 21 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 21 E C 0.565 176.834 176.600 -0.553 0.000 1.047 21 E CA 0.962 57.086 56.400 -0.461 0.000 0.867 21 E CB 0.025 29.369 29.700 -0.593 0.000 0.858 21 E HN 0.528 nan 8.360 nan 0.000 0.513 22 Y N 0.302 120.580 120.300 -0.037 0.000 2.432 22 Y HA 0.392 4.942 4.550 -0.000 0.000 0.252 22 Y C 0.927 176.821 175.900 -0.011 0.000 1.097 22 Y CA -0.555 57.535 58.100 -0.016 0.000 1.250 22 Y CB 0.988 39.448 38.460 -0.001 0.000 1.245 22 Y HN -0.148 nan 8.280 nan 0.000 0.522 23 I N 1.312 121.904 120.570 0.036 0.000 2.378 23 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 23 I C -0.175 175.938 176.117 -0.006 0.000 0.992 23 I CA -0.682 60.619 61.300 0.001 0.000 1.154 23 I CB 1.814 39.699 38.000 -0.192 0.000 1.315 23 I HN -0.045 nan 8.210 nan 0.000 0.448 24 T N 0.629 115.205 114.554 0.036 0.000 2.924 24 T HA 0.674 5.024 4.350 -0.000 0.000 0.291 24 T C 0.618 175.336 174.700 0.031 0.000 1.045 24 T CA -0.249 61.864 62.100 0.022 0.000 1.015 24 T CB 1.785 70.670 68.868 0.029 0.000 1.103 24 T HN 1.096 nan 8.240 nan 0.000 0.496 25 G N 1.168 109.979 108.800 0.017 0.000 2.198 25 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.257 25 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.257 25 G C -0.036 174.870 174.900 0.010 0.000 1.042 25 G CA -0.004 45.108 45.100 0.019 0.000 0.791 25 G HN 1.006 nan 8.290 nan 0.000 0.502 26 I N 1.221 121.786 120.570 -0.009 0.000 2.379 26 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 26 I C -1.320 174.777 176.117 -0.034 0.000 1.063 26 I CA -1.875 59.406 61.300 -0.031 0.000 1.351 26 I CB 0.586 38.555 38.000 -0.052 0.000 1.410 26 I HN -0.066 nan 8.210 nan 0.000 0.505 27 P HA 0.099 nan 4.420 nan 0.000 0.269 27 P C 0.356 177.633 177.300 -0.038 0.000 1.209 27 P CA -0.204 62.883 63.100 -0.021 0.000 0.776 27 P CB 0.510 32.208 31.700 -0.005 0.000 0.876 28 G N 1.193 110.000 108.800 0.012 0.000 2.614 28 G HA2 0.213 4.173 3.960 -0.000 0.000 0.239 28 G HA3 0.213 4.173 3.960 -0.000 0.000 0.239 28 G C -0.065 174.879 174.900 0.075 0.000 1.240 28 G CA -0.311 44.806 45.100 0.028 0.000 0.842 28 G HN 0.508 nan 8.290 nan 0.000 0.584 29 S N -0.586 115.164 115.700 0.085 0.000 2.528 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 29 S C 1.379 176.100 174.600 0.202 0.000 1.297 29 S CA -0.450 57.858 58.200 0.181 0.000 1.052 29 S CB 0.664 63.934 63.200 0.116 0.000 0.917 29 S HN 0.548 nan 8.310 nan 0.000 0.492 30 K N 3.466 124.018 120.400 0.255 0.000 2.432 30 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 30 K C -0.019 176.584 176.600 0.005 0.000 1.038 30 K CA 0.397 56.707 56.287 0.038 0.000 0.986 30 K CB -0.058 32.353 32.500 -0.148 0.000 0.782 30 K HN 0.645 nan 8.250 nan 0.000 0.485 31 I N 1.434 122.016 120.570 0.020 0.000 2.483 31 I HA -0.055 4.115 4.170 -0.000 0.000 0.291 31 I C 1.314 177.419 176.117 -0.018 0.000 1.112 31 I CA -0.376 60.892 61.300 -0.053 0.000 1.350 31 I CB 1.170 39.083 38.000 -0.145 0.000 1.419 31 I HN 0.089 nan 8.210 nan 0.000 0.523 32 A N 6.071 128.876 122.820 -0.026 0.000 1.872 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 32 A C 0.931 178.531 177.584 0.027 0.000 1.187 32 A CA 1.135 53.178 52.037 0.010 0.000 0.614 32 A CB -0.016 18.988 19.000 0.005 0.000 0.826 32 A HN 0.759 nan 8.150 nan 0.000 0.442 33 Q N -3.067 116.724 119.800 -0.015 0.000 2.423 33 Q HA 0.572 4.912 4.340 -0.000 0.000 0.278 33 Q C -0.620 175.330 176.000 -0.082 0.000 1.097 33 Q CA -0.457 55.359 55.803 0.021 0.000 0.809 33 Q CB 1.821 30.579 28.738 0.034 0.000 1.391 33 Q HN 0.556 nan 8.270 nan 0.000 0.428 34 H N -0.902 118.169 119.070 0.003 0.000 2.927 34 H HA 0.225 4.781 4.556 -0.000 0.000 0.255 34 H C -0.611 174.748 175.328 0.052 0.000 0.974 34 H CA 0.100 56.126 56.048 -0.037 0.000 1.199 34 H CB 1.064 30.752 29.762 -0.125 0.000 1.447 34 H HN 0.067 nan 8.280 nan 0.000 0.467 35 K N 1.363 121.870 120.400 0.178 0.000 2.339 35 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 35 K C -0.857 175.799 176.600 0.093 0.000 0.986 35 K CA -0.074 56.297 56.287 0.141 0.000 0.866 35 K CB 2.090 34.666 32.500 0.126 0.000 1.103 35 K HN 0.139 nan 8.250 nan 0.000 0.441 36 M N 0.060 119.711 119.600 0.085 0.000 2.777 36 M HA 0.478 4.958 4.480 -0.000 0.000 0.307 36 M C 0.895 177.140 176.300 -0.091 0.000 1.228 36 M CA 0.013 55.338 55.300 0.042 0.000 0.871 36 M CB 2.061 34.731 32.600 0.118 0.000 1.721 36 M HN 0.852 nan 8.290 nan 0.000 0.487 37 G N 1.151 109.803 108.800 -0.246 0.000 2.536 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 37 G C -0.410 174.287 174.900 -0.339 0.000 1.152 37 G CA -0.342 44.352 45.100 -0.676 0.000 0.970 37 G HN 0.668 nan 8.290 nan 0.000 0.549 38 R N 1.657 121.983 120.500 -0.290 0.000 2.369 38 R HA 0.330 4.670 4.340 -0.000 0.000 0.310 38 R C 1.343 177.626 176.300 -0.029 0.000 1.141 38 R CA 0.259 56.299 56.100 -0.101 0.000 1.116 38 R CB 0.641 30.924 30.300 -0.028 0.000 1.135 38 R HN 0.691 nan 8.270 nan 0.000 0.529 39 K N 0.908 121.297 120.400 -0.019 0.000 2.487 39 K HA -0.052 4.268 4.320 -0.000 0.000 0.192 39 K C 0.846 177.459 176.600 0.021 0.000 1.027 39 K CA 0.685 56.981 56.287 0.014 0.000 1.054 39 K CB 0.417 32.932 32.500 0.025 0.000 0.824 39 K HN 0.425 nan 8.250 nan 0.000 0.510 40 Q N 0.884 120.693 119.800 0.015 0.000 2.376 40 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 40 Q C 0.229 176.238 176.000 0.016 0.000 0.921 40 Q CA 0.368 56.179 55.803 0.013 0.000 0.911 40 Q CB 0.402 29.143 28.738 0.006 0.000 1.032 40 Q HN 0.207 nan 8.270 nan 0.000 0.510 41 K N 1.121 121.541 120.400 0.034 0.000 2.118 41 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 41 K C -0.696 175.940 176.600 0.059 0.000 1.000 41 K CA -0.471 55.844 56.287 0.046 0.000 0.929 41 K CB 0.880 33.433 32.500 0.089 0.000 1.021 41 K HN -0.121 nan 8.250 nan 0.000 0.463 42 D N 0.836 121.254 120.400 0.030 0.000 2.387 42 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 42 D C 0.594 176.902 176.300 0.013 0.000 1.141 42 D CA -0.117 53.880 54.000 -0.004 0.000 0.987 42 D CB 1.547 42.330 40.800 -0.028 0.000 1.116 42 D HN 0.633 nan 8.370 nan 0.000 0.491 43 A N 0.471 123.189 122.820 -0.170 0.000 2.016 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 43 A C 1.356 178.867 177.584 -0.122 0.000 1.162 43 A CA 0.946 52.714 52.037 -0.448 0.000 0.662 43 A CB -0.090 18.341 19.000 -0.947 0.000 0.812 43 A HN 0.472 nan 8.150 nan 0.000 0.450 44 D N 0.235 120.602 120.400 -0.056 0.000 2.348 44 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 44 D C 0.214 176.522 176.300 0.013 0.000 0.970 44 D CA 0.824 54.825 54.000 0.002 0.000 0.889 44 D CB -0.153 40.641 40.800 -0.011 0.000 0.912 44 D HN 0.363 nan 8.370 nan 0.000 0.524 45 D N -0.516 119.878 120.400 -0.011 0.000 2.349 45 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 45 D C -0.175 175.969 176.300 -0.259 0.000 1.029 45 D CA 0.409 54.323 54.000 -0.144 0.000 0.879 45 D CB 0.005 40.664 40.800 -0.234 0.000 0.906 45 D HN 0.276 nan 8.370 nan 0.000 0.528 46 Y N -0.663 119.652 120.300 0.025 0.000 2.377 46 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 46 Y C -1.415 174.533 175.900 0.079 0.000 1.011 46 Y CA -2.088 56.055 58.100 0.071 0.000 1.093 46 Y CB 1.799 40.340 38.460 0.135 0.000 1.201 46 Y HN -0.195 nan 8.280 nan 0.000 0.455 47 P HA -0.013 nan 4.420 nan 0.000 0.221 47 P C -0.553 176.841 177.300 0.156 0.000 1.155 47 P CA 0.800 63.987 63.100 0.146 0.000 0.812 47 P CB 0.547 32.307 31.700 0.101 0.000 0.801 48 V N 1.055 121.081 119.914 0.188 0.000 2.384 48 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 48 V C -0.194 175.993 176.094 0.155 0.000 1.020 48 V CA -0.469 61.915 62.300 0.141 0.000 0.850 48 V CB 1.460 33.338 31.823 0.093 0.000 0.987 48 V HN -0.024 nan 8.190 nan 0.000 0.436 49 Q N 5.588 125.468 119.800 0.133 0.000 2.363 49 Q HA 0.599 4.939 4.340 -0.000 0.000 0.265 49 Q C -1.549 174.476 176.000 0.042 0.000 1.032 49 Q CA -0.420 55.446 55.803 0.105 0.000 0.746 49 Q CB 1.385 30.255 28.738 0.220 0.000 1.237 49 Q HN 0.764 nan 8.270 nan 0.000 0.475 50 I N 2.208 122.777 120.570 -0.001 0.000 2.404 50 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 50 I C -0.396 175.862 176.117 0.236 0.000 0.992 50 I CA -0.688 60.664 61.300 0.086 0.000 1.149 50 I CB 2.173 40.199 38.000 0.043 0.000 1.315 50 I HN 0.469 nan 8.210 nan 0.000 0.446 51 S N 5.867 121.703 115.700 0.226 0.000 2.532 51 S HA 0.575 5.045 4.470 -0.000 0.000 0.301 51 S C -0.689 173.954 174.600 0.071 0.000 1.083 51 S CA -0.588 57.709 58.200 0.161 0.000 1.025 51 S CB 2.165 65.397 63.200 0.053 0.000 1.056 51 S HN 0.429 nan 8.310 nan 0.000 0.494 52 L N 3.465 124.543 121.223 -0.242 0.000 2.255 52 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 52 L C -1.212 175.589 176.870 -0.114 0.000 1.046 52 L CA -0.058 54.610 54.840 -0.286 0.000 0.816 52 L CB -0.023 41.663 42.059 -0.622 0.000 1.197 52 L HN 0.595 nan 8.230 nan 0.000 0.427 53 I N 5.453 126.000 120.570 -0.040 0.000 2.354 53 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 53 I C -0.327 175.774 176.117 -0.028 0.000 0.989 53 I CA -0.897 60.386 61.300 -0.028 0.000 1.188 53 I CB 1.863 39.860 38.000 -0.005 0.000 1.342 53 I HN 0.229 nan 8.210 nan 0.000 0.457 54 V N 7.013 126.907 119.914 -0.034 0.000 2.508 54 V HA 0.047 4.167 4.120 -0.000 0.000 0.281 54 V C 1.132 177.209 176.094 -0.028 0.000 1.041 54 V CA 0.203 62.483 62.300 -0.032 0.000 1.016 54 V CB 1.030 32.832 31.823 -0.035 0.000 0.984 54 V HN 0.800 nan 8.190 nan 0.000 0.478 55 E N 2.979 123.158 120.200 -0.036 0.000 2.385 55 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 55 E C 0.130 176.715 176.600 -0.025 0.000 1.013 55 E CA 0.402 56.783 56.400 -0.033 0.000 0.866 55 E CB 0.505 30.177 29.700 -0.047 0.000 0.832 55 E HN 0.728 nan 8.360 nan 0.000 0.500 56 E N 0.560 120.746 120.200 -0.023 0.000 2.288 56 E HA 0.240 4.590 4.350 -0.000 0.000 0.268 56 E C -1.033 175.562 176.600 -0.009 0.000 0.885 56 E CA -0.441 55.950 56.400 -0.015 0.000 0.767 56 E CB 2.091 31.782 29.700 -0.016 0.000 1.220 56 E HN -0.173 nan 8.360 nan 0.000 0.427 57 T N 1.984 116.536 114.554 -0.003 0.000 2.769 57 T HA 0.280 4.630 4.350 -0.000 0.000 0.293 57 T C 0.095 174.799 174.700 0.007 0.000 0.931 57 T CA -0.240 61.862 62.100 0.003 0.000 1.139 57 T CB -0.106 68.765 68.868 0.006 0.000 0.881 57 T HN 0.326 nan 8.240 nan 0.000 0.532 58 V N 1.730 121.651 119.914 0.010 0.000 3.165 58 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 58 V C -1.198 174.912 176.094 0.027 0.000 1.267 58 V CA -1.332 60.979 62.300 0.018 0.000 1.067 58 V CB 2.259 34.090 31.823 0.014 0.000 1.082 58 V HN 0.621 nan 8.190 nan 0.000 0.451 59 Q N 1.074 120.898 119.800 0.041 0.000 2.327 59 Q HA 0.666 5.006 4.340 -0.000 0.000 0.270 59 Q C -1.626 174.405 176.000 0.052 0.000 1.022 59 Q CA -0.407 55.427 55.803 0.052 0.000 0.773 59 Q CB 2.177 30.963 28.738 0.079 0.000 1.251 59 Q HN 0.663 nan 8.270 nan 0.000 0.457 60 L N 3.231 124.473 121.223 0.032 0.000 2.287 60 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 60 L C 0.252 177.142 176.870 0.033 0.000 1.022 60 L CA -0.757 54.099 54.840 0.027 0.000 0.814 60 L CB 1.073 43.131 42.059 -0.003 0.000 1.217 60 L HN 0.380 nan 8.230 nan 0.000 0.420 61 R N 1.644 122.175 120.500 0.052 0.000 2.738 61 R HA 0.049 4.389 4.340 -0.000 0.000 0.268 61 R C 1.246 177.610 176.300 0.107 0.000 1.062 61 R CA -0.548 55.603 56.100 0.085 0.000 1.158 61 R CB 0.514 30.864 30.300 0.084 0.000 1.046 61 R HN 0.655 nan 8.270 nan 0.000 0.493 62 H N 1.009 120.047 119.070 -0.053 0.000 2.489 62 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 62 H C 1.499 176.803 175.328 -0.040 0.000 1.066 62 H CA 1.540 57.557 56.048 -0.051 0.000 1.305 62 H CB -0.440 29.294 29.762 -0.046 0.000 1.386 62 H HN 0.780 nan 8.280 nan 0.000 0.551 63 G N 0.155 108.757 108.800 -0.329 0.000 2.408 63 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 63 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 63 G C 1.836 176.669 174.900 -0.113 0.000 1.156 63 G CA 0.621 45.547 45.100 -0.289 0.000 0.793 63 G HN 0.480 nan 8.290 nan 0.000 0.535 64 S N 0.158 115.828 115.700 -0.050 0.000 2.387 64 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 64 S C 2.187 176.792 174.600 0.008 0.000 1.026 64 S CA 0.282 58.477 58.200 -0.007 0.000 0.972 64 S CB -0.116 63.094 63.200 0.017 0.000 0.814 64 S HN 0.131 nan 8.310 nan 0.000 0.477 65 L N 1.811 123.029 121.223 -0.008 0.000 2.093 65 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 65 L C 2.411 179.285 176.870 0.008 0.000 1.085 65 L CA 1.696 56.529 54.840 -0.012 0.000 0.755 65 L CB -0.983 41.040 42.059 -0.061 0.000 0.904 65 L HN 0.243 nan 8.230 nan 0.000 0.435 66 E N -0.429 119.752 120.200 -0.032 0.000 2.072 66 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 66 E C 2.162 178.754 176.600 -0.014 0.000 0.982 66 E CA 1.301 57.679 56.400 -0.037 0.000 0.803 66 E CB -0.146 29.512 29.700 -0.069 0.000 0.755 66 E HN 0.333 nan 8.360 nan 0.000 0.453 67 A N 0.426 123.236 122.820 -0.016 0.000 1.902 67 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 67 A C 2.428 180.013 177.584 0.003 0.000 1.181 67 A CA 2.327 54.357 52.037 -0.012 0.000 0.623 67 A CB -1.007 17.985 19.000 -0.015 0.000 0.818 67 A HN 0.439 nan 8.150 nan 0.000 0.443 68 S N -0.752 114.974 115.700 0.044 0.000 2.406 68 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 68 S C 2.070 176.665 174.600 -0.009 0.000 1.020 68 S CA 1.032 59.267 58.200 0.059 0.000 0.965 68 S CB -0.402 62.913 63.200 0.191 0.000 0.798 68 S HN 0.554 nan 8.310 nan 0.000 0.488 69 R N 0.340 120.898 120.500 0.097 0.000 2.073 69 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 69 R C 2.291 178.560 176.300 -0.052 0.000 1.120 69 R CA 1.167 57.285 56.100 0.029 0.000 0.967 69 R CB -0.615 29.782 30.300 0.162 0.000 0.862 69 R HN 0.465 nan 8.270 nan 0.000 0.436 70 L N 1.067 122.275 121.223 -0.025 0.000 2.017 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 70 L C 2.359 179.203 176.870 -0.043 0.000 1.073 70 L CA 2.362 57.185 54.840 -0.028 0.000 0.745 70 L CB -0.678 41.368 42.059 -0.023 0.000 0.894 70 L HN 0.248 nan 8.230 nan 0.000 0.432 71 S N -1.204 114.463 115.700 -0.055 0.000 2.474 71 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 71 S C 1.901 176.448 174.600 -0.088 0.000 0.997 71 S CA 0.676 58.837 58.200 -0.065 0.000 0.949 71 S CB -0.549 62.609 63.200 -0.069 0.000 0.766 71 S HN 0.452 nan 8.310 nan 0.000 0.517 72 A N 2.379 125.122 122.820 -0.127 0.000 1.887 72 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 72 A C 2.179 179.698 177.584 -0.109 0.000 1.198 72 A CA 0.888 52.833 52.037 -0.152 0.000 0.628 72 A CB -0.847 17.977 19.000 -0.294 0.000 0.847 72 A HN 0.603 nan 8.150 nan 0.000 0.449 73 N N -0.669 117.978 118.700 -0.089 0.000 2.331 73 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 73 N C 1.924 177.412 175.510 -0.037 0.000 1.019 73 N CA 0.490 53.519 53.050 -0.035 0.000 0.881 73 N CB -0.093 38.413 38.487 0.032 0.000 0.972 73 N HN 0.402 nan 8.380 nan 0.000 0.435 74 R N -0.495 119.986 120.500 -0.031 0.000 2.148 74 R HA -0.136 4.204 4.340 -0.000 0.000 0.227 74 R C 1.837 178.114 176.300 -0.039 0.000 1.103 74 R CA 1.045 57.130 56.100 -0.026 0.000 0.983 74 R CB -0.135 30.155 30.300 -0.016 0.000 0.874 74 R HN 0.341 nan 8.270 nan 0.000 0.451 75 H N 0.005 118.988 119.070 -0.145 0.000 2.403 75 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 75 H C 1.745 176.926 175.328 -0.246 0.000 1.059 75 H CA 1.210 57.155 56.048 -0.172 0.000 1.363 75 H CB 0.034 29.694 29.762 -0.169 0.000 1.410 75 H HN 0.077 nan 8.280 nan 0.000 0.528 76 L N -0.274 120.771 121.223 -0.298 0.000 2.376 76 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 76 L C 1.882 178.464 176.870 -0.480 0.000 1.133 76 L CA 0.615 55.112 54.840 -0.571 0.000 0.816 76 L CB -0.066 41.475 42.059 -0.863 0.000 0.933 76 L HN 0.360 nan 8.230 nan 0.000 0.449 77 I N -0.748 119.682 120.570 -0.234 0.000 2.585 77 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 77 I C 2.567 178.596 176.117 -0.146 0.000 1.129 77 I CA 0.698 61.941 61.300 -0.094 0.000 1.455 77 I CB 0.005 37.998 38.000 -0.012 0.000 1.111 77 I HN 0.159 nan 8.210 nan 0.000 0.433 78 K N 0.816 121.089 120.400 -0.211 0.000 2.062 78 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 78 K C 1.759 178.177 176.600 -0.303 0.000 1.051 78 K CA 1.248 57.402 56.287 -0.222 0.000 0.941 78 K CB 0.218 32.588 32.500 -0.217 0.000 0.719 78 K HN 0.152 nan 8.250 nan 0.000 0.440 79 E N 0.166 120.077 120.200 -0.481 0.000 2.318 79 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 79 E C 1.690 178.008 176.600 -0.471 0.000 0.998 79 E CA 0.549 56.594 56.400 -0.592 0.000 0.859 79 E CB 0.464 29.550 29.700 -1.023 0.000 0.812 79 E HN 0.362 nan 8.360 nan 0.000 0.492 80 L N -0.792 120.222 121.223 -0.349 0.000 2.817 80 L HA 0.335 4.675 4.340 -0.000 0.000 0.248 80 L C 0.805 177.643 176.870 -0.054 0.000 1.133 80 L CA 0.171 54.901 54.840 -0.183 0.000 0.935 80 L CB 0.446 42.412 42.059 -0.155 0.000 1.266 80 L HN 0.029 nan 8.230 nan 0.000 0.535 81 G N 1.034 109.795 108.800 -0.064 0.000 2.662 81 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 81 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 81 G C 0.091 175.025 174.900 0.057 0.000 1.271 81 G CA -0.423 44.672 45.100 -0.007 0.000 0.816 81 G HN 0.228 nan 8.290 nan 0.000 0.608 82 E N 0.112 120.337 120.200 0.042 0.000 2.338 82 E HA -0.022 4.328 4.350 -0.000 0.000 0.197 82 E C 1.318 177.956 176.600 0.064 0.000 1.007 82 E CA 1.302 57.736 56.400 0.058 0.000 0.849 82 E CB 0.191 29.907 29.700 0.027 0.000 0.774 82 E HN 0.598 nan 8.360 nan 0.000 0.506 83 E N 0.202 120.437 120.200 0.058 0.000 2.995 83 E HA 0.159 4.509 4.350 -0.000 0.000 0.203 83 E C 0.014 176.650 176.600 0.060 0.000 0.980 83 E CA -0.487 55.933 56.400 0.033 0.000 1.172 83 E CB 1.137 30.847 29.700 0.016 0.000 1.088 83 E HN 0.091 nan 8.360 nan 0.000 0.463 84 G N 0.604 109.494 108.800 0.149 0.000 2.664 84 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.242 84 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.242 84 G C -0.127 174.901 174.900 0.214 0.000 1.225 84 G CA -0.310 44.923 45.100 0.222 0.000 0.849 84 G HN 0.091 nan 8.290 nan 0.000 0.581 85 D N 0.045 120.591 120.400 0.243 0.000 2.608 85 D HA 0.348 4.988 4.640 -0.000 0.000 0.224 85 D C -0.402 176.153 176.300 0.426 0.000 1.123 85 D CA 0.015 54.181 54.000 0.277 0.000 1.030 85 D CB -0.571 40.362 40.800 0.222 0.000 1.093 85 D HN 0.390 nan 8.370 nan 0.000 0.497 86 Y N -1.514 118.865 120.300 0.133 0.000 2.670 86 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 86 Y C -1.633 174.215 175.900 -0.086 0.000 1.185 86 Y CA -1.487 56.567 58.100 -0.077 0.000 1.053 86 Y CB 1.156 39.569 38.460 -0.078 0.000 1.298 86 Y HN -0.044 nan 8.280 nan 0.000 0.459 87 K N 2.385 122.675 120.400 -0.183 0.000 2.616 87 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 87 K C -2.118 174.570 176.600 0.147 0.000 0.995 87 K CA -0.782 55.450 56.287 -0.092 0.000 0.860 87 K CB 2.114 34.594 32.500 -0.033 0.000 1.264 87 K HN 0.955 nan 8.250 nan 0.000 0.451 88 M N 2.309 122.020 119.600 0.185 0.000 2.472 88 M HA 0.426 4.906 4.480 -0.000 0.000 0.331 88 M C -1.273 175.165 176.300 0.230 0.000 1.170 88 M CA -0.091 55.339 55.300 0.216 0.000 1.009 88 M CB 2.334 35.085 32.600 0.250 0.000 1.672 88 M HN 0.809 nan 8.290 nan 0.000 0.453 89 T N 4.394 119.098 114.554 0.250 0.000 2.881 89 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 89 T C -1.383 173.458 174.700 0.235 0.000 1.000 89 T CA -0.628 61.618 62.100 0.245 0.000 0.978 89 T CB 1.552 70.580 68.868 0.268 0.000 0.997 89 T HN 0.563 nan 8.240 nan 0.000 0.443 90 L N 4.550 125.864 121.223 0.152 0.000 2.277 90 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 90 L C 1.439 178.304 176.870 -0.008 0.000 1.028 90 L CA -0.511 54.280 54.840 -0.081 0.000 0.835 90 L CB 0.478 42.403 42.059 -0.224 0.000 1.215 90 L HN 0.632 nan 8.230 nan 0.000 0.425 91 R N 2.132 122.609 120.500 -0.037 0.000 2.240 91 R HA 0.141 4.480 4.340 -0.000 0.000 0.203 91 R C -0.185 176.185 176.300 0.116 0.000 1.011 91 R CA 0.106 56.255 56.100 0.081 0.000 1.007 91 R CB -0.175 30.177 30.300 0.086 0.000 0.911 91 R HN 0.341 nan 8.270 nan 0.000 0.468 92 K N 1.487 121.868 120.400 -0.032 0.000 2.172 92 K HA 0.295 4.615 4.320 -0.000 0.000 0.276 92 K C -0.920 175.653 176.600 -0.045 0.000 1.013 92 K CA -0.485 55.817 56.287 0.026 0.000 0.913 92 K CB 0.861 33.325 32.500 -0.060 0.000 1.055 92 K HN -0.105 nan 8.250 nan 0.000 0.461 93 F N 3.113 123.021 119.950 -0.070 0.000 2.495 93 F HA 0.280 4.807 4.527 -0.000 0.000 0.327 93 F C -1.618 173.953 175.800 -0.382 0.000 1.103 93 F CA -2.379 55.486 58.000 -0.224 0.000 0.949 93 F CB 1.671 40.417 39.000 -0.425 0.000 1.142 93 F HN 0.304 nan 8.300 nan 0.000 0.457 94 P HA 0.058 nan 4.420 nan 0.000 0.256 94 P C 0.120 177.323 177.300 -0.162 0.000 1.688 94 P CA 0.258 63.287 63.100 -0.118 0.000 1.162 94 P CB -0.011 31.654 31.700 -0.058 0.000 1.870 95 H N 0.422 119.525 119.070 0.055 0.000 2.415 95 H HA -0.000 4.556 4.556 -0.000 0.000 0.297 95 H C 0.938 176.266 175.328 -0.001 0.000 1.048 95 H CA 0.671 56.731 56.048 0.021 0.000 1.365 95 H CB 0.066 29.841 29.762 0.023 0.000 1.421 95 H HN 0.365 nan 8.280 nan 0.000 0.533 96 Q N 2.062 121.937 119.800 0.124 0.000 2.281 96 Q HA 0.159 4.499 4.340 -0.000 0.000 0.267 96 Q C -0.832 175.197 176.000 0.049 0.000 1.053 96 Q CA -0.112 55.748 55.803 0.096 0.000 0.905 96 Q CB 0.438 29.237 28.738 0.101 0.000 1.195 96 Q HN -0.040 nan 8.270 nan 0.000 0.398 97 V N 6.544 126.496 119.914 0.062 0.000 2.530 97 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 97 V C 0.167 176.363 176.094 0.170 0.000 1.048 97 V CA -0.313 62.016 62.300 0.048 0.000 0.997 97 V CB 0.524 32.309 31.823 -0.063 0.000 0.987 97 V HN 0.708 nan 8.190 nan 0.000 0.477 98 L N 6.048 127.284 121.223 0.021 0.000 2.325 98 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 98 L C 0.210 177.073 176.870 -0.010 0.000 1.023 98 L CA -0.657 54.161 54.840 -0.037 0.000 0.811 98 L CB 1.522 43.356 42.059 -0.375 0.000 1.249 98 L HN 0.584 nan 8.230 nan 0.000 0.431 99 R N 1.001 121.523 120.500 0.037 0.000 2.902 99 R HA 0.700 5.040 4.340 -0.000 0.000 0.258 99 R C -1.032 175.335 176.300 0.112 0.000 1.071 99 R CA -0.936 55.160 56.100 -0.007 0.000 1.024 99 R CB 2.210 32.371 30.300 -0.231 0.000 1.184 99 R HN 0.537 nan 8.270 nan 0.000 0.492 100 E N 0.881 121.107 120.200 0.043 0.000 2.321 100 E HA 0.081 4.431 4.350 -0.000 0.000 0.281 100 E C -1.511 175.093 176.600 0.006 0.000 0.910 100 E CA -0.574 55.866 56.400 0.068 0.000 0.770 100 E CB 1.580 31.358 29.700 0.130 0.000 1.225 100 E HN 0.407 nan 8.360 nan 0.000 0.417 101 N N 4.193 122.886 118.700 -0.013 0.000 3.124 101 N HA 0.049 4.789 4.740 -0.000 0.000 0.284 101 N C -0.740 174.774 175.510 0.008 0.000 1.209 101 N CA 0.025 53.069 53.050 -0.010 0.000 1.149 101 N CB 0.083 38.558 38.487 -0.020 0.000 1.434 101 N HN 0.360 nan 8.380 nan 0.000 0.529 115 G N 1.556 110.363 108.800 0.012 0.000 2.890 115 G HA2 0.208 4.168 3.960 -0.000 0.000 0.199 115 G HA3 0.208 4.168 3.960 -0.000 0.000 0.199 115 G C 0.407 175.313 174.900 0.009 0.000 1.729 115 G CA -0.216 44.889 45.100 0.008 0.000 0.767 115 G HN 0.365 nan 8.290 nan 0.000 0.804 116 M N 1.105 120.710 119.600 0.009 0.000 2.383 116 M HA 0.348 4.828 4.480 -0.000 0.000 0.247 116 M C 0.920 177.230 176.300 0.017 0.000 1.117 116 M CA -0.238 55.068 55.300 0.010 0.000 0.995 116 M CB -0.227 32.377 32.600 0.005 0.000 1.480 116 M HN 0.296 nan 8.290 nan 0.000 0.485 117 R N 0.938 121.449 120.500 0.018 0.000 2.340 117 R HA 0.411 4.751 4.340 -0.000 0.000 0.300 117 R C 0.457 176.776 176.300 0.032 0.000 1.069 117 R CA 0.724 56.837 56.100 0.021 0.000 0.984 117 R CB 0.499 30.809 30.300 0.017 0.000 1.003 117 R HN 0.281 nan 8.270 nan 0.000 0.459 118 A N 3.090 125.933 122.820 0.038 0.000 2.640 118 A HA -0.255 4.065 4.320 -0.000 0.000 0.300 118 A C 1.194 178.827 177.584 0.082 0.000 1.499 118 A CA 0.998 53.068 52.037 0.056 0.000 0.759 118 A CB -1.874 17.154 19.000 0.046 0.000 1.048 118 A HN 1.042 nan 8.150 nan 0.000 0.450 119 A N -0.788 122.079 122.820 0.079 0.000 2.125 119 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 119 A C 0.725 178.368 177.584 0.099 0.000 1.156 119 A CA 0.961 53.041 52.037 0.071 0.000 0.671 119 A CB -0.285 18.741 19.000 0.043 0.000 0.794 119 A HN 1.650 nan 8.150 nan 0.000 0.459 120 F N 1.751 121.694 119.950 -0.011 0.000 2.546 120 F HA 0.352 4.879 4.527 -0.000 0.000 0.388 120 F C 1.222 177.023 175.800 0.000 0.000 1.051 120 F CA -0.126 57.863 58.000 -0.018 0.000 1.130 120 F CB -0.065 38.924 39.000 -0.019 0.000 1.044 120 F HN 0.161 nan 8.300 nan 0.000 0.553 121 G N 6.045 114.673 108.800 -0.287 0.000 2.594 121 G HA2 0.194 4.154 3.960 -0.000 0.000 0.243 121 G HA3 0.194 4.154 3.960 -0.000 0.000 0.243 121 G C -0.760 174.074 174.900 -0.109 0.000 1.229 121 G CA -0.877 44.122 45.100 -0.168 0.000 0.843 121 G HN 0.839 nan 8.290 nan 0.000 0.578 122 K N -0.093 120.307 120.400 0.000 0.000 2.154 122 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 122 K C -0.552 176.070 176.600 0.037 0.000 1.008 122 K CA -0.833 55.485 56.287 0.052 0.000 0.937 122 K CB 1.173 33.710 32.500 0.062 0.000 1.002 122 K HN 0.144 nan 8.250 nan 0.000 0.469 123 I N 2.975 123.587 120.570 0.070 0.000 2.587 123 I HA -0.118 4.052 4.170 -0.000 0.000 0.284 123 I C 0.929 177.060 176.117 0.023 0.000 1.134 123 I CA 0.225 61.561 61.300 0.060 0.000 1.410 123 I CB 1.151 39.201 38.000 0.082 0.000 1.392 123 I HN 0.686 nan 8.210 nan 0.000 0.545 124 V N 2.939 122.849 119.914 -0.007 0.000 3.612 124 V HA 0.761 4.881 4.120 -0.000 0.000 0.268 124 V C 0.699 176.755 176.094 -0.063 0.000 1.365 124 V CA 0.684 62.971 62.300 -0.021 0.000 1.044 124 V CB -0.141 31.682 31.823 0.000 0.000 0.820 124 V HN 0.806 nan 8.190 nan 0.000 0.444 125 G N 0.310 109.030 108.800 -0.133 0.000 2.427 125 G HA2 0.562 4.522 3.960 -0.000 0.000 0.306 125 G HA3 0.562 4.522 3.960 -0.000 0.000 0.306 125 G C -0.951 173.779 174.900 -0.283 0.000 1.280 125 G CA 0.179 45.151 45.100 -0.213 0.000 0.837 125 G HN 0.693 nan 8.290 nan 0.000 0.482 126 T N -2.401 111.893 114.554 -0.434 0.000 2.900 126 T HA 0.898 5.248 4.350 -0.000 0.000 0.295 126 T C -0.350 174.252 174.700 -0.163 0.000 1.044 126 T CA -0.020 61.902 62.100 -0.297 0.000 0.995 126 T CB 1.865 70.534 68.868 -0.330 0.000 1.072 126 T HN 2.089 nan 8.240 nan 0.000 0.473 127 A N 1.069 123.846 122.820 -0.071 0.000 2.515 127 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 127 A C -0.649 176.942 177.584 0.011 0.000 1.094 127 A CA -0.938 51.094 52.037 -0.009 0.000 0.718 127 A CB 1.421 20.426 19.000 0.009 0.000 1.307 127 A HN 1.559 nan 8.150 nan 0.000 0.408 128 A N 1.250 124.079 122.820 0.015 0.000 2.288 128 A HA 0.666 4.986 4.320 -0.000 0.000 0.320 128 A C -0.071 177.534 177.584 0.035 0.000 1.217 128 A CA -0.608 51.443 52.037 0.023 0.000 0.840 128 A CB 0.404 19.398 19.000 -0.010 0.000 1.179 128 A HN 0.716 nan 8.150 nan 0.000 0.504 129 R N 1.939 122.475 120.500 0.060 0.000 2.220 129 R HA 0.406 4.746 4.340 -0.000 0.000 0.340 129 R C -1.099 175.223 176.300 0.038 0.000 1.076 129 R CA -0.164 55.967 56.100 0.052 0.000 0.920 129 R CB 0.837 31.176 30.300 0.065 0.000 1.062 129 R HN 0.464 nan 8.270 nan 0.000 0.469 130 V N 4.247 124.171 119.914 0.018 0.000 2.384 130 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 130 V C 0.131 176.228 176.094 0.005 0.000 1.020 130 V CA -1.003 61.298 62.300 0.002 0.000 0.850 130 V CB 1.604 33.412 31.823 -0.026 0.000 0.987 130 V HN 0.587 nan 8.190 nan 0.000 0.436 131 Q N 2.427 122.231 119.800 0.007 0.000 2.312 131 Q HA 0.576 4.916 4.340 -0.000 0.000 0.236 131 Q C 0.343 176.342 176.000 -0.001 0.000 0.965 131 Q CA -0.367 55.440 55.803 0.006 0.000 0.894 131 Q CB 1.571 30.316 28.738 0.011 0.000 1.225 131 Q HN 0.884 nan 8.270 nan 0.000 0.478 132 A N 0.209 123.029 122.820 -0.001 0.000 2.520 132 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 132 A C 1.112 178.693 177.584 -0.004 0.000 1.072 132 A CA 0.834 52.867 52.037 -0.006 0.000 0.761 132 A CB -0.519 18.478 19.000 -0.005 0.000 1.004 132 A HN 0.962 nan 8.150 nan 0.000 0.499 133 G N 1.626 110.422 108.800 -0.007 0.000 2.176 133 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 133 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 133 G C 0.005 174.904 174.900 -0.002 0.000 0.986 133 G CA 0.354 45.453 45.100 -0.003 0.000 0.643 133 G HN 0.826 nan 8.290 nan 0.000 0.522 134 E N 0.351 120.546 120.200 -0.007 0.000 2.283 134 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 134 E C 0.099 176.684 176.600 -0.025 0.000 1.031 134 E CA -0.498 55.896 56.400 -0.009 0.000 0.868 134 E CB 0.667 30.361 29.700 -0.009 0.000 1.094 134 E HN 0.469 nan 8.360 nan 0.000 0.401 135 Q N 1.845 121.631 119.800 -0.023 0.000 2.314 135 Q HA 0.110 4.450 4.340 -0.000 0.000 0.257 135 Q C 0.325 176.269 176.000 -0.095 0.000 0.975 135 Q CA -0.208 55.569 55.803 -0.044 0.000 0.933 135 Q CB 1.249 29.981 28.738 -0.010 0.000 1.195 135 Q HN 0.409 nan 8.270 nan 0.000 0.426 136 L N 2.847 123.968 121.223 -0.169 0.000 2.200 136 L HA 0.274 4.614 4.340 -0.000 0.000 0.200 136 L C -0.484 176.070 176.870 -0.528 0.000 1.072 136 L CA 1.453 56.084 54.840 -0.348 0.000 0.787 136 L CB 0.504 42.328 42.059 -0.391 0.000 0.957 136 L HN 0.478 nan 8.230 nan 0.000 0.459 137 F N -0.983 118.831 119.950 -0.227 0.000 2.546 137 F HA 0.555 5.082 4.527 -0.000 0.000 0.320 137 F C -0.291 175.383 175.800 -0.210 0.000 1.076 137 F CA -0.745 57.103 58.000 -0.254 0.000 0.928 137 F CB 2.082 40.777 39.000 -0.508 0.000 1.189 137 F HN -0.394 nan 8.300 nan 0.000 0.465 138 T N 2.125 116.774 114.554 0.159 0.000 3.143 138 T HA 0.646 4.996 4.350 -0.000 0.000 0.312 138 T C -1.055 173.559 174.700 -0.144 0.000 0.986 138 T CA -0.655 61.446 62.100 0.001 0.000 1.024 138 T CB 1.332 70.128 68.868 -0.120 0.000 1.030 138 T HN 0.714 nan 8.240 nan 0.000 0.448 139 A N 3.030 125.797 122.820 -0.090 0.000 2.337 139 A HA 0.846 5.166 4.320 -0.000 0.000 0.329 139 A C -1.513 175.788 177.584 -0.472 0.000 1.146 139 A CA -0.735 51.165 52.037 -0.228 0.000 0.800 139 A CB 0.789 19.734 19.000 -0.092 0.000 1.220 139 A HN 0.816 nan 8.150 nan 0.000 0.472 140 Y N 1.203 121.438 120.300 -0.109 0.000 2.345 140 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 140 Y C 0.664 176.255 175.900 -0.514 0.000 0.959 140 Y CA -0.703 57.243 58.100 -0.256 0.000 1.204 140 Y CB 1.373 39.648 38.460 -0.307 0.000 1.135 140 Y HN 0.933 nan 8.280 nan 0.000 0.477 141 C N 1.017 120.265 119.300 -0.087 0.000 3.235 141 C HA 0.646 5.106 4.460 -0.000 0.000 0.351 141 C C -0.574 174.580 174.990 0.274 0.000 1.520 141 C CA -0.985 58.058 59.018 0.041 0.000 1.474 141 C CB 1.525 29.275 27.740 0.016 0.000 2.019 141 C HN 0.748 nan 8.230 nan 0.000 0.446 142 N N 0.228 119.087 118.700 0.265 0.000 2.458 142 N HA 0.359 5.099 4.740 -0.000 0.000 0.271 142 N C 1.262 176.841 175.510 0.115 0.000 1.210 142 N CA -0.458 52.718 53.050 0.209 0.000 0.978 142 N CB 1.419 40.012 38.487 0.176 0.000 1.206 142 N HN 0.628 nan 8.380 nan 0.000 0.536 143 V N 1.223 121.188 119.914 0.085 0.000 2.392 143 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 143 V C 1.868 177.977 176.094 0.024 0.000 1.059 143 V CA 1.802 64.131 62.300 0.047 0.000 1.051 143 V CB -0.609 31.237 31.823 0.039 0.000 0.658 143 V HN 0.632 nan 8.190 nan 0.000 0.455 144 E N 0.143 120.363 120.200 0.033 0.000 2.072 144 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 144 E C 1.300 177.904 176.600 0.007 0.000 0.985 144 E CA 1.266 57.677 56.400 0.018 0.000 0.801 144 E CB -0.186 29.539 29.700 0.041 0.000 0.750 144 E HN 0.584 nan 8.360 nan 0.000 0.452 145 D N 0.261 120.693 120.400 0.052 0.000 2.325 145 D HA 0.096 4.736 4.640 -0.000 0.000 0.234 145 D C 1.186 177.479 176.300 -0.012 0.000 1.122 145 D CA 0.182 54.230 54.000 0.080 0.000 0.850 145 D CB 0.335 41.200 40.800 0.107 0.000 0.921 145 D HN 0.137 nan 8.370 nan 0.000 0.513 146 A N 0.700 123.490 122.820 -0.050 0.000 1.929 146 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 146 A C 1.952 179.463 177.584 -0.122 0.000 1.176 146 A CA 0.933 52.926 52.037 -0.073 0.000 0.628 146 A CB 0.041 19.016 19.000 -0.042 0.000 0.816 146 A HN -0.013 nan 8.150 nan 0.000 0.444 147 E N -0.571 119.523 120.200 -0.178 0.000 2.435 147 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 147 E C 1.375 177.851 176.600 -0.207 0.000 1.029 147 E CA 0.433 56.711 56.400 -0.203 0.000 0.865 147 E CB -0.271 29.291 29.700 -0.230 0.000 0.833 147 E HN 0.690 nan 8.360 nan 0.000 0.510 148 H N -0.237 118.777 119.070 -0.094 0.000 2.415 148 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 148 H C 2.106 177.348 175.328 -0.143 0.000 1.048 148 H CA 0.610 56.605 56.048 -0.087 0.000 1.365 148 H CB -0.063 29.609 29.762 -0.149 0.000 1.421 148 H HN 0.005 nan 8.280 nan 0.000 0.533 149 V N 1.136 120.958 119.914 -0.153 0.000 2.719 149 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 149 V C 1.830 177.588 176.094 -0.561 0.000 1.065 149 V CA 1.356 63.396 62.300 -0.434 0.000 1.086 149 V CB -0.161 31.358 31.823 -0.507 0.000 0.700 149 V HN 0.224 nan 8.190 nan 0.000 0.467 150 K N -0.262 119.957 120.400 -0.301 0.000 2.288 150 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 150 K C 1.996 178.514 176.600 -0.137 0.000 1.048 150 K CA 1.374 57.558 56.287 -0.172 0.000 0.956 150 K CB 0.043 32.493 32.500 -0.084 0.000 0.746 150 K HN 0.395 nan 8.250 nan 0.000 0.461 151 E N 0.750 120.855 120.200 -0.158 0.000 2.170 151 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 151 E C 1.605 178.004 176.600 -0.335 0.000 0.981 151 E CA 0.801 57.073 56.400 -0.214 0.000 0.830 151 E CB 0.076 29.694 29.700 -0.137 0.000 0.775 151 E HN 0.242 nan 8.360 nan 0.000 0.470 152 A N -0.254 122.418 122.820 -0.246 0.000 1.968 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 152 A C 2.031 179.564 177.584 -0.086 0.000 1.169 152 A CA 0.776 52.688 52.037 -0.208 0.000 0.638 152 A CB -0.723 18.164 19.000 -0.188 0.000 0.812 152 A HN 0.387 nan 8.150 nan 0.000 0.446 153 F N -1.087 118.708 119.950 -0.257 0.000 2.367 153 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 153 F C 2.616 178.189 175.800 -0.378 0.000 1.094 153 F CA 0.508 58.365 58.000 -0.239 0.000 1.409 153 F CB 0.011 38.946 39.000 -0.107 0.000 1.064 153 F HN 0.195 nan 8.300 nan 0.000 0.528 154 R N 1.138 121.447 120.500 -0.318 0.000 2.115 154 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 154 R C 2.055 177.861 176.300 -0.823 0.000 1.100 154 R CA 0.965 56.554 56.100 -0.851 0.000 0.980 154 R CB -0.060 29.957 30.300 -0.472 0.000 0.875 154 R HN 0.239 nan 8.270 nan 0.000 0.445 155 R N -0.618 119.616 120.500 -0.442 0.000 2.153 155 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 155 R C 2.116 178.288 176.300 -0.214 0.000 1.072 155 R CA 0.908 56.825 56.100 -0.305 0.000 0.990 155 R CB 0.011 30.150 30.300 -0.268 0.000 0.889 155 R HN 0.157 nan 8.270 nan 0.000 0.452 156 A N 1.013 123.715 122.820 -0.197 0.000 1.930 156 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 156 A C 1.867 179.471 177.584 0.033 0.000 1.176 156 A CA 0.833 52.809 52.037 -0.102 0.000 0.632 156 A CB -0.461 18.419 19.000 -0.200 0.000 0.819 156 A HN 0.499 nan 8.150 nan 0.000 0.445 157 Y N -0.304 119.998 120.300 0.003 0.000 2.509 157 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 157 Y C 1.467 177.370 175.900 0.005 0.000 1.133 157 Y CA 0.427 58.532 58.100 0.010 0.000 1.283 157 Y CB -1.041 37.422 38.460 0.005 0.000 1.001 157 Y HN 0.204 nan 8.280 nan 0.000 0.555 158 N N 1.082 119.923 118.700 0.236 0.000 2.457 158 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 158 N C 0.847 176.412 175.510 0.092 0.000 1.050 158 N CA 0.787 53.940 53.050 0.173 0.000 0.906 158 N CB -0.016 38.505 38.487 0.056 0.000 0.968 158 N HN 0.555 nan 8.380 nan 0.000 0.445 159 K N 0.467 120.910 120.400 0.073 0.000 2.373 159 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 159 K C 0.550 177.186 176.600 0.061 0.000 1.025 159 K CA 0.015 56.332 56.287 0.050 0.000 1.115 159 K CB 0.701 33.215 32.500 0.025 0.000 0.858 159 K HN 0.224 nan 8.250 nan 0.000 0.525 160 I N -4.152 116.467 120.570 0.082 0.000 3.023 160 I HA 0.317 4.487 4.170 -0.000 0.000 0.312 160 I C 1.005 177.154 176.117 0.053 0.000 1.056 160 I CA -0.954 60.385 61.300 0.066 0.000 1.033 160 I CB 1.710 39.753 38.000 0.072 0.000 1.233 160 I HN -0.292 nan 8.210 nan 0.000 0.462 161 T N 0.943 115.519 114.554 0.037 0.000 2.737 161 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 161 T C -1.266 173.439 174.700 0.009 0.000 1.038 161 T CA 1.270 63.385 62.100 0.025 0.000 1.144 161 T CB -1.185 67.698 68.868 0.025 0.000 0.866 161 T HN 0.634 nan 8.240 nan 0.000 0.434 162 P HA 0.432 nan 4.420 nan 0.000 0.281 162 P C -0.761 176.506 177.300 -0.056 0.000 1.281 162 P CA -0.347 62.739 63.100 -0.024 0.000 0.811 162 P CB 0.909 32.596 31.700 -0.022 0.000 1.154 163 S N -0.583 115.063 115.700 -0.089 0.000 2.585 163 S HA 0.344 4.814 4.470 -0.000 0.000 0.273 163 S C 0.103 174.601 174.600 -0.169 0.000 1.339 163 S CA -0.206 57.891 58.200 -0.170 0.000 1.028 163 S CB -0.121 62.992 63.200 -0.145 0.000 0.906 163 S HN 0.488 nan 8.310 nan 0.000 0.528 164 C N 1.639 120.770 119.300 -0.281 0.000 2.971 164 C HA 0.630 5.090 4.460 -0.000 0.000 0.310 164 C C 0.076 174.991 174.990 -0.124 0.000 1.285 164 C CA -1.019 57.904 59.018 -0.158 0.000 1.593 164 C CB 1.550 29.261 27.740 -0.047 0.000 2.076 164 C HN 0.820 nan 8.230 nan 0.000 0.472 165 R N 0.861 121.346 120.500 -0.026 0.000 2.514 165 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 165 R C -1.302 175.046 176.300 0.080 0.000 0.962 165 R CA -0.393 55.718 56.100 0.018 0.000 0.882 165 R CB 1.250 31.557 30.300 0.011 0.000 1.143 165 R HN 0.607 nan 8.270 nan 0.000 0.452 166 I N 2.955 123.602 120.570 0.128 0.000 2.371 166 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 166 I C -0.144 176.054 176.117 0.135 0.000 1.031 166 I CA -0.331 61.085 61.300 0.192 0.000 1.180 166 I CB 1.064 39.217 38.000 0.254 0.000 1.336 166 I HN 0.279 nan 8.210 nan 0.000 0.467 167 K N 5.931 126.402 120.400 0.119 0.000 2.235 167 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 167 K C -0.948 175.707 176.600 0.091 0.000 0.980 167 K CA -0.594 55.745 56.287 0.086 0.000 0.849 167 K CB 1.834 34.371 32.500 0.062 0.000 1.098 167 K HN 0.288 nan 8.250 nan 0.000 0.445 168 V N 4.666 124.623 119.914 0.071 0.000 2.389 168 V HA 0.026 4.146 4.120 -0.000 0.000 0.264 168 V C 1.004 177.135 176.094 0.062 0.000 1.049 168 V CA 0.005 62.342 62.300 0.063 0.000 0.932 168 V CB 0.880 32.731 31.823 0.047 0.000 1.011 168 V HN 0.903 nan 8.190 nan 0.000 0.475 169 E N 4.135 124.377 120.200 0.070 0.000 2.075 169 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 169 E C 0.893 177.538 176.600 0.076 0.000 0.969 169 E CA 0.936 57.380 56.400 0.073 0.000 0.815 169 E CB 0.322 30.073 29.700 0.084 0.000 0.776 169 E HN 0.569 nan 8.360 nan 0.000 0.457 170 R N -0.589 119.965 120.500 0.089 0.000 2.352 170 R HA 0.598 4.938 4.340 -0.000 0.000 0.304 170 R C -1.103 175.246 176.300 0.082 0.000 1.104 170 R CA 0.065 56.219 56.100 0.090 0.000 0.991 170 R CB 1.549 31.920 30.300 0.119 0.000 1.140 170 R HN 0.158 nan 8.270 nan 0.000 0.540 171 G N 2.243 111.080 108.800 0.063 0.000 2.110 171 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 171 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 171 G C -0.476 174.448 174.900 0.040 0.000 2.460 171 G CA -0.694 44.438 45.100 0.054 0.000 0.838 171 G HN 0.544 nan 8.290 nan 0.000 0.534 172 E N 0.833 121.055 120.200 0.035 0.000 2.542 172 E HA 0.180 4.530 4.350 -0.000 0.000 0.224 172 E C -0.112 176.502 176.600 0.023 0.000 1.110 172 E CA -0.175 56.241 56.400 0.027 0.000 1.350 172 E CB 0.811 30.527 29.700 0.026 0.000 1.302 172 E HN 0.424 nan 8.360 nan 0.000 0.435 173 E N 1.475 121.688 120.200 0.023 0.000 2.427 173 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 173 E C -0.927 175.680 176.600 0.010 0.000 1.267 173 E CA -0.127 56.283 56.400 0.018 0.000 1.425 173 E CB 0.323 30.036 29.700 0.021 0.000 1.482 173 E HN 0.119 nan 8.360 nan 0.000 0.460 174 L N 0.000 121.229 121.223 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 0.005 0.000 0.813 174 L CB 0.000 42.061 42.059 0.003 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502