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 1vqp_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 0.000 176.647 176.600 0.078 0.000 0.988 1 K CA 0.000 56.334 56.287 0.079 0.000 0.838 1 K CB 0.000 32.594 32.500 0.157 0.000 1.064 2 P HA 0.256 nan 4.420 nan 0.000 0.272 2 P C 0.449 177.787 177.300 0.063 0.000 1.223 2 P CA -0.405 62.715 63.100 0.033 0.000 0.784 2 P CB 0.688 32.388 31.700 -0.001 0.000 0.923 3 A N 1.198 124.055 122.820 0.062 0.000 2.067 3 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 3 A C 2.045 179.659 177.584 0.049 0.000 1.156 3 A CA 1.271 53.367 52.037 0.097 0.000 0.683 3 A CB -1.357 17.686 19.000 0.072 0.000 0.808 3 A HN 0.622 nan 8.150 nan 0.000 0.455 4 S N -0.044 115.656 115.700 -0.000 0.000 2.423 4 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 4 S C 1.814 176.357 174.600 -0.095 0.000 1.028 4 S CA 1.841 60.021 58.200 -0.033 0.000 1.000 4 S CB -0.681 62.496 63.200 -0.038 0.000 0.797 4 S HN 0.549 nan 8.310 nan 0.000 0.487 5 M N -0.526 118.968 119.600 -0.176 0.000 2.319 5 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 5 M C 0.845 176.779 176.300 -0.609 0.000 1.068 5 M CA 1.331 56.353 55.300 -0.462 0.000 1.118 5 M CB -0.101 32.066 32.600 -0.723 0.000 1.395 5 M HN 0.455 nan 8.290 nan 0.000 0.435 6 Y N -1.842 118.458 120.300 -0.000 0.000 2.610 6 Y HA 0.203 4.753 4.550 -0.000 0.000 0.254 6 Y C 1.891 177.797 175.900 0.010 0.000 1.110 6 Y CA -0.582 57.521 58.100 0.006 0.000 1.238 6 Y CB -0.036 38.434 38.460 0.016 0.000 1.322 6 Y HN 0.099 nan 8.280 nan 0.000 0.547 7 R N 0.452 121.030 120.500 0.129 0.000 2.193 7 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 7 R C -0.740 175.596 176.300 0.060 0.000 1.110 7 R CA 1.171 57.321 56.100 0.084 0.000 0.988 7 R CB -0.377 29.954 30.300 0.052 0.000 0.871 7 R HN 0.096 nan 8.270 nan 0.000 0.458 8 D N 1.313 121.742 120.400 0.048 0.000 2.253 8 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 8 D C 0.001 176.328 176.300 0.045 0.000 1.049 8 D CA -0.485 53.535 54.000 0.034 0.000 0.929 8 D CB 1.629 42.437 40.800 0.013 0.000 1.176 8 D HN 0.077 nan 8.370 nan 0.000 0.437 9 I N 1.797 122.390 120.570 0.037 0.000 2.206 9 I HA 0.019 4.189 4.170 -0.000 0.000 0.292 9 I C 0.103 176.239 176.117 0.031 0.000 1.156 9 I CA -0.131 61.194 61.300 0.042 0.000 1.356 9 I CB -0.242 37.781 38.000 0.039 0.000 1.494 9 I HN 0.237 nan 8.210 nan 0.000 0.601 10 D N 2.850 123.268 120.400 0.030 0.000 2.538 10 D HA 0.216 4.856 4.640 -0.000 0.000 0.231 10 D C -0.016 176.294 176.300 0.016 0.000 1.229 10 D CA -0.321 53.688 54.000 0.016 0.000 0.828 10 D CB 0.434 41.236 40.800 0.003 0.000 1.035 10 D HN 0.217 nan 8.370 nan 0.000 0.495 11 K N 0.156 120.573 120.400 0.029 0.000 2.536 11 K HA 0.495 4.815 4.320 -0.000 0.000 0.269 11 K C -2.799 173.827 176.600 0.043 0.000 0.965 11 K CA -1.917 54.385 56.287 0.025 0.000 0.860 11 K CB 1.686 34.195 32.500 0.015 0.000 1.423 11 K HN -0.161 nan 8.250 nan 0.000 0.438 12 P HA 0.008 nan 4.420 nan 0.000 0.270 12 P C -1.112 176.253 177.300 0.109 0.000 1.227 12 P CA -0.337 62.804 63.100 0.068 0.000 0.788 12 P CB 0.347 32.088 31.700 0.069 0.000 0.926 13 A N 1.438 124.328 122.820 0.116 0.000 2.450 13 A HA 0.203 4.523 4.320 -0.000 0.000 0.255 13 A C -0.933 176.789 177.584 0.230 0.000 1.096 13 A CA 0.182 52.304 52.037 0.141 0.000 0.778 13 A CB -0.718 18.341 19.000 0.099 0.000 1.031 13 A HN 0.540 nan 8.150 nan 0.000 0.494 14 Y N 3.170 123.513 120.300 0.072 0.000 2.749 14 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 14 Y C 1.053 177.003 175.900 0.084 0.000 1.015 14 Y CA -0.193 57.960 58.100 0.087 0.000 1.270 14 Y CB 1.121 39.636 38.460 0.093 0.000 1.097 14 Y HN 0.731 nan 8.280 nan 0.000 0.571 15 T N -0.793 113.749 114.554 -0.021 0.000 3.016 15 T HA 0.270 4.620 4.350 -0.000 0.000 0.271 15 T C 0.335 174.979 174.700 -0.094 0.000 0.968 15 T CA -0.339 61.726 62.100 -0.059 0.000 0.891 15 T CB 0.064 68.937 68.868 0.010 0.000 1.149 15 T HN 0.195 nan 8.240 nan 0.000 0.524 16 R N 2.954 123.412 120.500 -0.070 0.000 2.435 16 R HA 0.277 4.617 4.340 -0.000 0.000 0.325 16 R C 1.102 177.347 176.300 -0.092 0.000 1.149 16 R CA -0.232 55.861 56.100 -0.011 0.000 0.995 16 R CB -0.155 30.280 30.300 0.226 0.000 1.008 16 R HN 0.406 nan 8.270 nan 0.000 0.470 17 R N 1.967 122.393 120.500 -0.123 0.000 2.193 17 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 17 R C 1.250 177.440 176.300 -0.184 0.000 1.110 17 R CA 0.945 56.965 56.100 -0.134 0.000 0.988 17 R CB 0.232 30.469 30.300 -0.105 0.000 0.871 17 R HN 0.606 nan 8.270 nan 0.000 0.458 18 E N -0.230 119.779 120.200 -0.318 0.000 2.427 18 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 18 E C 0.551 176.780 176.600 -0.619 0.000 1.028 18 E CA 0.992 57.084 56.400 -0.515 0.000 0.864 18 E CB -0.102 29.159 29.700 -0.733 0.000 0.813 18 E HN 0.515 nan 8.360 nan 0.000 0.514 19 Y N 0.254 120.527 120.300 -0.045 0.000 2.527 19 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 19 Y C 0.680 176.565 175.900 -0.024 0.000 1.138 19 Y CA -0.469 57.616 58.100 -0.025 0.000 1.228 19 Y CB 0.980 39.434 38.460 -0.011 0.000 1.252 19 Y HN -0.148 nan 8.280 nan 0.000 0.531 20 I N 1.122 121.704 120.570 0.019 0.000 2.499 20 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 20 I C -0.334 175.777 176.117 -0.011 0.000 1.048 20 I CA -0.711 60.584 61.300 -0.007 0.000 1.062 20 I CB 2.143 40.031 38.000 -0.187 0.000 1.238 20 I HN -0.024 nan 8.210 nan 0.000 0.426 21 T N 0.733 115.306 114.554 0.032 0.000 2.930 21 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 21 T C 0.644 175.362 174.700 0.030 0.000 1.052 21 T CA -0.111 62.000 62.100 0.017 0.000 1.017 21 T CB 1.872 70.753 68.868 0.022 0.000 1.137 21 T HN 1.085 nan 8.240 nan 0.000 0.511 22 G N 1.093 109.902 108.800 0.016 0.000 2.160 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 22 G C 0.021 174.928 174.900 0.011 0.000 1.022 22 G CA 0.013 45.124 45.100 0.020 0.000 0.741 22 G HN 1.013 nan 8.290 nan 0.000 0.508 23 I N 1.503 122.069 120.570 -0.007 0.000 2.436 23 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 23 I C -1.221 174.874 176.117 -0.038 0.000 1.083 23 I CA -1.786 59.498 61.300 -0.026 0.000 1.372 23 I CB 0.481 38.453 38.000 -0.047 0.000 1.408 23 I HN -0.058 nan 8.210 nan 0.000 0.516 24 P HA 0.066 nan 4.420 nan 0.000 0.267 24 P C 0.301 177.550 177.300 -0.085 0.000 1.200 24 P CA -0.210 62.865 63.100 -0.042 0.000 0.772 24 P CB 0.444 32.131 31.700 -0.023 0.000 0.855 25 G N 0.996 109.772 108.800 -0.040 0.000 2.527 25 G HA2 0.281 4.241 3.960 -0.000 0.000 0.248 25 G HA3 0.281 4.241 3.960 -0.000 0.000 0.248 25 G C -0.028 174.831 174.900 -0.069 0.000 1.231 25 G CA -0.294 44.782 45.100 -0.039 0.000 0.838 25 G HN 0.527 nan 8.290 nan 0.000 0.570 26 S N -0.463 115.202 115.700 -0.058 0.000 2.576 26 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 26 S C 1.228 175.950 174.600 0.203 0.000 1.339 26 S CA -0.381 57.824 58.200 0.008 0.000 1.039 26 S CB 0.740 63.960 63.200 0.034 0.000 0.902 26 S HN 0.537 nan 8.310 nan 0.000 0.516 27 K N 2.940 123.592 120.400 0.420 0.000 2.404 27 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 27 K C -0.190 176.465 176.600 0.092 0.000 1.023 27 K CA 0.121 56.517 56.287 0.182 0.000 1.094 27 K CB 0.024 32.561 32.500 0.061 0.000 0.841 27 K HN 0.612 nan 8.250 nan 0.000 0.523 28 I N 1.493 122.124 120.570 0.101 0.000 2.505 28 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 28 I C 1.286 177.433 176.117 0.050 0.000 1.104 28 I CA -0.263 61.052 61.300 0.025 0.000 1.387 28 I CB 1.284 39.267 38.000 -0.028 0.000 1.404 28 I HN 0.120 nan 8.210 nan 0.000 0.528 29 A N 6.058 128.895 122.820 0.028 0.000 1.970 29 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 29 A C 0.775 178.400 177.584 0.069 0.000 1.170 29 A CA 1.023 53.090 52.037 0.049 0.000 0.645 29 A CB 0.087 19.108 19.000 0.035 0.000 0.816 29 A HN 0.794 nan 8.150 nan 0.000 0.447 30 Q N -3.295 116.532 119.800 0.045 0.000 2.435 30 Q HA 0.481 4.821 4.340 -0.000 0.000 0.282 30 Q C -0.921 175.084 176.000 0.010 0.000 1.020 30 Q CA -0.513 55.341 55.803 0.085 0.000 0.820 30 Q CB 1.502 30.284 28.738 0.073 0.000 1.436 30 Q HN 0.465 nan 8.270 nan 0.000 0.395 31 H N -0.504 118.583 119.070 0.028 0.000 3.058 31 H HA 0.295 4.851 4.556 -0.000 0.000 0.258 31 H C -0.678 174.690 175.328 0.067 0.000 1.015 31 H CA 0.268 56.306 56.048 -0.017 0.000 1.210 31 H CB 1.016 30.726 29.762 -0.086 0.000 1.481 31 H HN 0.105 nan 8.280 nan 0.000 0.492 32 K N 1.102 121.617 120.400 0.191 0.000 2.502 32 K HA 0.453 4.773 4.320 -0.000 0.000 0.254 32 K C -1.071 175.604 176.600 0.125 0.000 0.947 32 K CA -0.298 56.087 56.287 0.162 0.000 0.834 32 K CB 2.409 34.997 32.500 0.147 0.000 1.112 32 K HN -0.017 nan 8.250 nan 0.000 0.427 33 M N 0.589 120.271 119.600 0.137 0.000 2.821 33 M HA 0.544 5.024 4.480 -0.000 0.000 0.304 33 M C 0.617 176.941 176.300 0.039 0.000 1.233 33 M CA -0.100 55.271 55.300 0.118 0.000 0.851 33 M CB 1.960 34.672 32.600 0.186 0.000 1.723 33 M HN 0.831 nan 8.290 nan 0.000 0.493 34 G N 0.762 109.500 108.800 -0.104 0.000 2.553 34 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 34 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 34 G C -0.807 173.906 174.900 -0.313 0.000 1.277 34 G CA -0.642 44.091 45.100 -0.611 0.000 0.910 34 G HN 0.716 nan 8.290 nan 0.000 0.576 35 R N 1.204 121.525 120.500 -0.299 0.000 2.419 35 R HA 0.249 4.589 4.340 -0.000 0.000 0.305 35 R C 1.597 177.873 176.300 -0.039 0.000 1.242 35 R CA 0.393 56.425 56.100 -0.113 0.000 1.105 35 R CB 0.326 30.592 30.300 -0.056 0.000 1.116 35 R HN 0.674 nan 8.270 nan 0.000 0.523 36 K N 1.151 121.537 120.400 -0.023 0.000 2.525 36 K HA -0.100 4.220 4.320 -0.000 0.000 0.192 36 K C 0.823 177.431 176.600 0.013 0.000 1.029 36 K CA 0.811 57.105 56.287 0.010 0.000 1.029 36 K CB 0.325 32.841 32.500 0.027 0.000 0.814 36 K HN 0.443 nan 8.250 nan 0.000 0.503 37 Q N 0.931 120.735 119.800 0.006 0.000 2.389 37 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 37 Q C 0.270 176.276 176.000 0.010 0.000 0.944 37 Q CA 0.529 56.336 55.803 0.006 0.000 0.908 37 Q CB 0.272 29.010 28.738 0.000 0.000 1.002 37 Q HN 0.234 nan 8.270 nan 0.000 0.493 38 K N 0.981 121.396 120.400 0.025 0.000 2.095 38 K HA 0.117 4.437 4.320 -0.000 0.000 0.252 38 K C -0.866 175.762 176.600 0.048 0.000 0.977 38 K CA -0.572 55.741 56.287 0.042 0.000 0.900 38 K CB 1.027 33.579 32.500 0.087 0.000 1.060 38 K HN -0.148 nan 8.250 nan 0.000 0.449 39 D N 1.280 121.700 120.400 0.033 0.000 2.253 39 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 39 D C 0.564 176.864 176.300 -0.001 0.000 1.049 39 D CA -0.117 53.879 54.000 -0.007 0.000 0.929 39 D CB 1.782 42.570 40.800 -0.019 0.000 1.176 39 D HN 0.670 nan 8.370 nan 0.000 0.437 40 A N 1.501 124.194 122.820 -0.211 0.000 2.121 40 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 40 A C 1.378 178.881 177.584 -0.134 0.000 1.154 40 A CA 1.100 52.812 52.037 -0.541 0.000 0.679 40 A CB -0.109 18.100 19.000 -1.319 0.000 0.795 40 A HN 0.480 nan 8.150 nan 0.000 0.458 41 D N 0.492 120.867 120.400 -0.042 0.000 2.224 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 41 D C 0.333 176.664 176.300 0.052 0.000 0.965 41 D CA 0.857 54.871 54.000 0.025 0.000 0.852 41 D CB -0.294 40.508 40.800 0.004 0.000 0.947 41 D HN 0.408 nan 8.370 nan 0.000 0.494 42 D N -0.079 120.342 120.400 0.034 0.000 2.371 42 D HA -0.053 4.587 4.640 -0.000 0.000 0.234 42 D C -0.117 176.045 176.300 -0.230 0.000 1.049 42 D CA 0.450 54.388 54.000 -0.104 0.000 0.907 42 D CB 0.010 40.692 40.800 -0.196 0.000 0.891 42 D HN 0.298 nan 8.370 nan 0.000 0.531 43 Y N -0.615 119.708 120.300 0.038 0.000 2.429 43 Y HA 0.279 4.829 4.550 -0.000 0.000 0.342 43 Y C -1.493 174.463 175.900 0.093 0.000 1.004 43 Y CA -2.205 55.947 58.100 0.086 0.000 1.075 43 Y CB 1.618 40.173 38.460 0.160 0.000 1.214 43 Y HN -0.242 nan 8.280 nan 0.000 0.455 44 P HA 0.021 nan 4.420 nan 0.000 0.227 44 P C -0.630 176.766 177.300 0.161 0.000 1.161 44 P CA 0.790 63.978 63.100 0.148 0.000 0.788 44 P CB 0.601 32.361 31.700 0.100 0.000 0.822 45 V N 0.314 120.352 119.914 0.207 0.000 2.604 45 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 45 V C -0.418 175.772 176.094 0.159 0.000 1.043 45 V CA -0.597 61.794 62.300 0.151 0.000 0.888 45 V CB 2.145 34.029 31.823 0.102 0.000 0.995 45 V HN -0.096 nan 8.190 nan 0.000 0.429 46 Q N 4.462 124.324 119.800 0.104 0.000 2.290 46 Q HA 0.666 5.006 4.340 -0.000 0.000 0.269 46 Q C -1.881 174.110 176.000 -0.015 0.000 1.016 46 Q CA -0.448 55.369 55.803 0.023 0.000 0.754 46 Q CB 1.840 30.657 28.738 0.133 0.000 1.247 46 Q HN 0.781 nan 8.270 nan 0.000 0.451 47 I N 2.313 122.847 120.570 -0.059 0.000 2.466 47 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 47 I C -0.511 175.741 176.117 0.225 0.000 1.026 47 I CA -0.655 60.685 61.300 0.068 0.000 1.078 47 I CB 2.305 40.330 38.000 0.042 0.000 1.249 47 I HN 0.492 nan 8.210 nan 0.000 0.429 48 S N 5.529 121.345 115.700 0.192 0.000 2.578 48 S HA 0.605 5.075 4.470 -0.000 0.000 0.301 48 S C -0.745 173.865 174.600 0.016 0.000 1.091 48 S CA -0.571 57.697 58.200 0.114 0.000 1.032 48 S CB 2.165 65.383 63.200 0.030 0.000 1.064 48 S HN 0.422 nan 8.310 nan 0.000 0.508 49 L N 3.172 124.229 121.223 -0.278 0.000 2.262 49 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 49 L C -1.224 175.577 176.870 -0.116 0.000 1.035 49 L CA -0.101 54.555 54.840 -0.307 0.000 0.820 49 L CB -0.035 41.654 42.059 -0.617 0.000 1.204 49 L HN 0.571 nan 8.230 nan 0.000 0.424 50 I N 5.387 125.928 120.570 -0.049 0.000 2.359 50 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 50 I C -0.177 175.919 176.117 -0.035 0.000 0.987 50 I CA -0.936 60.344 61.300 -0.035 0.000 1.225 50 I CB 1.784 39.775 38.000 -0.016 0.000 1.366 50 I HN 0.229 nan 8.210 nan 0.000 0.466 51 V N 6.678 126.571 119.914 -0.035 0.000 2.555 51 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 51 V C 1.098 177.173 176.094 -0.032 0.000 1.044 51 V CA 0.205 62.485 62.300 -0.033 0.000 1.026 51 V CB 1.113 32.918 31.823 -0.030 0.000 0.981 51 V HN 0.804 nan 8.190 nan 0.000 0.480 52 E N 2.910 123.086 120.200 -0.040 0.000 2.447 52 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 52 E C 0.055 176.639 176.600 -0.027 0.000 1.028 52 E CA 0.285 56.663 56.400 -0.037 0.000 0.876 52 E CB 0.558 30.227 29.700 -0.052 0.000 0.885 52 E HN 0.730 nan 8.360 nan 0.000 0.500 53 E N 0.434 120.620 120.200 -0.023 0.000 2.343 53 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 53 E C -0.985 175.611 176.600 -0.007 0.000 0.895 53 E CA -0.510 55.881 56.400 -0.014 0.000 0.767 53 E CB 2.128 31.819 29.700 -0.015 0.000 1.248 53 E HN -0.174 nan 8.360 nan 0.000 0.440 54 T N 1.521 116.074 114.554 -0.002 0.000 2.851 54 T HA 0.381 4.731 4.350 -0.000 0.000 0.298 54 T C 0.011 174.716 174.700 0.010 0.000 0.977 54 T CA -0.332 61.772 62.100 0.005 0.000 1.126 54 T CB 0.343 69.217 68.868 0.009 0.000 0.916 54 T HN 0.370 nan 8.240 nan 0.000 0.529 55 V N 1.220 121.142 119.914 0.014 0.000 3.230 55 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 55 V C -1.762 174.351 176.094 0.031 0.000 1.421 55 V CA -1.327 60.986 62.300 0.022 0.000 1.065 55 V CB 2.118 33.951 31.823 0.018 0.000 1.097 55 V HN 0.681 nan 8.190 nan 0.000 0.460 56 Q N 0.924 120.750 119.800 0.044 0.000 2.333 56 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 56 Q C -1.570 174.458 176.000 0.046 0.000 1.012 56 Q CA -0.593 55.242 55.803 0.053 0.000 0.824 56 Q CB 2.655 31.441 28.738 0.081 0.000 1.290 56 Q HN 0.677 nan 8.270 nan 0.000 0.449 57 L N 3.181 124.422 121.223 0.029 0.000 2.316 57 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 57 L C 0.082 176.965 176.870 0.022 0.000 1.006 57 L CA -0.709 54.142 54.840 0.019 0.000 0.836 57 L CB 1.123 43.177 42.059 -0.008 0.000 1.221 57 L HN 0.399 nan 8.230 nan 0.000 0.418 58 R N 2.113 122.628 120.500 0.026 0.000 2.679 58 R HA 0.009 4.349 4.340 -0.000 0.000 0.268 58 R C 1.370 177.689 176.300 0.031 0.000 1.044 58 R CA -0.386 55.736 56.100 0.036 0.000 1.105 58 R CB 0.553 30.848 30.300 -0.008 0.000 0.989 58 R HN 0.649 nan 8.270 nan 0.000 0.447 59 H N 1.923 120.963 119.070 -0.049 0.000 2.460 59 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 59 H C 1.562 176.869 175.328 -0.034 0.000 1.103 59 H CA 1.643 57.664 56.048 -0.045 0.000 1.292 59 H CB -0.416 29.325 29.762 -0.035 0.000 1.376 59 H HN 0.797 nan 8.280 nan 0.000 0.531 60 G N 0.087 108.561 108.800 -0.544 0.000 2.422 60 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 60 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 60 G C 1.819 176.625 174.900 -0.157 0.000 1.140 60 G CA 0.741 45.610 45.100 -0.384 0.000 0.775 60 G HN 0.487 nan 8.290 nan 0.000 0.545 61 S N 0.082 115.723 115.700 -0.099 0.000 2.395 61 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 61 S C 2.271 176.866 174.600 -0.007 0.000 1.027 61 S CA 0.149 58.329 58.200 -0.035 0.000 0.965 61 S CB -0.067 63.127 63.200 -0.009 0.000 0.812 61 S HN 0.123 nan 8.310 nan 0.000 0.482 62 L N 1.832 123.044 121.223 -0.019 0.000 2.012 62 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 62 L C 2.598 179.479 176.870 0.018 0.000 1.073 62 L CA 1.787 56.623 54.840 -0.008 0.000 0.748 62 L CB -1.681 40.326 42.059 -0.087 0.000 0.891 62 L HN 0.284 nan 8.230 nan 0.000 0.431 63 E N 0.309 120.494 120.200 -0.025 0.000 2.058 63 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 63 E C 2.166 178.761 176.600 -0.008 0.000 0.997 63 E CA 1.771 58.158 56.400 -0.021 0.000 0.801 63 E CB -0.144 29.535 29.700 -0.035 0.000 0.746 63 E HN 0.349 nan 8.360 nan 0.000 0.450 64 A N 0.149 122.960 122.820 -0.016 0.000 1.898 64 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 64 A C 2.428 180.004 177.584 -0.013 0.000 1.181 64 A CA 2.421 54.447 52.037 -0.017 0.000 0.620 64 A CB -0.983 18.003 19.000 -0.023 0.000 0.819 64 A HN 0.443 nan 8.150 nan 0.000 0.442 65 S N -0.363 115.348 115.700 0.018 0.000 2.368 65 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 65 S C 2.104 176.655 174.600 -0.082 0.000 1.029 65 S CA 1.132 59.332 58.200 0.001 0.000 0.988 65 S CB -0.503 62.763 63.200 0.110 0.000 0.838 65 S HN 0.578 nan 8.310 nan 0.000 0.462 66 R N 0.552 121.084 120.500 0.054 0.000 2.073 66 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 66 R C 2.364 178.627 176.300 -0.063 0.000 1.134 66 R CA 1.466 57.564 56.100 -0.004 0.000 0.952 66 R CB -0.679 29.736 30.300 0.192 0.000 0.850 66 R HN 0.471 nan 8.270 nan 0.000 0.433 67 L N 1.177 122.384 121.223 -0.026 0.000 1.970 67 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 67 L C 2.421 179.265 176.870 -0.044 0.000 1.071 67 L CA 2.543 57.367 54.840 -0.026 0.000 0.751 67 L CB -0.796 41.253 42.059 -0.017 0.000 0.889 67 L HN 0.329 nan 8.230 nan 0.000 0.432 68 S N -1.115 114.549 115.700 -0.059 0.000 2.469 68 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 68 S C 1.825 176.372 174.600 -0.088 0.000 0.998 68 S CA 0.754 58.913 58.200 -0.067 0.000 0.957 68 S CB -0.595 62.558 63.200 -0.078 0.000 0.764 68 S HN 0.507 nan 8.310 nan 0.000 0.514 69 A N 2.396 125.139 122.820 -0.128 0.000 1.887 69 A HA 0.148 4.468 4.320 -0.000 0.000 0.210 69 A C 2.165 179.686 177.584 -0.104 0.000 1.221 69 A CA 0.812 52.761 52.037 -0.147 0.000 0.635 69 A CB -0.999 17.838 19.000 -0.272 0.000 0.881 69 A HN 0.606 nan 8.150 nan 0.000 0.456 70 N N -0.360 118.287 118.700 -0.088 0.000 2.166 70 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 70 N C 2.089 177.577 175.510 -0.035 0.000 1.019 70 N CA 1.249 54.274 53.050 -0.042 0.000 0.856 70 N CB -0.159 38.345 38.487 0.028 0.000 0.993 70 N HN 0.483 nan 8.380 nan 0.000 0.426 71 R N -0.101 120.386 120.500 -0.022 0.000 2.103 71 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 71 R C 2.247 178.532 176.300 -0.026 0.000 1.142 71 R CA 1.902 57.993 56.100 -0.014 0.000 0.960 71 R CB -0.456 29.840 30.300 -0.008 0.000 0.858 71 R HN 0.392 nan 8.270 nan 0.000 0.439 72 H N 0.337 119.335 119.070 -0.120 0.000 2.357 72 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 72 H C 1.977 177.192 175.328 -0.188 0.000 1.082 72 H CA 1.942 57.906 56.048 -0.139 0.000 1.342 72 H CB -0.206 29.468 29.762 -0.146 0.000 1.389 72 H HN 0.165 nan 8.280 nan 0.000 0.511 73 L N -0.233 120.839 121.223 -0.252 0.000 2.131 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 73 L C 2.294 178.966 176.870 -0.331 0.000 1.092 73 L CA 1.110 55.679 54.840 -0.452 0.000 0.759 73 L CB -0.329 41.301 42.059 -0.715 0.000 0.903 73 L HN 0.375 nan 8.230 nan 0.000 0.435 74 I N -0.208 120.269 120.570 -0.155 0.000 2.353 74 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 74 I C 2.673 178.724 176.117 -0.110 0.000 1.119 74 I CA 1.076 62.352 61.300 -0.041 0.000 1.417 74 I CB -0.222 37.783 38.000 0.009 0.000 1.078 74 I HN 0.236 nan 8.210 nan 0.000 0.421 75 K N 0.862 121.156 120.400 -0.177 0.000 2.155 75 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 75 K C 1.714 178.150 176.600 -0.275 0.000 1.052 75 K CA 1.224 57.397 56.287 -0.191 0.000 0.948 75 K CB 0.207 32.600 32.500 -0.179 0.000 0.728 75 K HN 0.164 nan 8.250 nan 0.000 0.448 76 E N 0.107 120.042 120.200 -0.441 0.000 2.400 76 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 76 E C 1.473 177.794 176.600 -0.466 0.000 1.012 76 E CA 0.444 56.504 56.400 -0.566 0.000 0.875 76 E CB 0.591 29.723 29.700 -0.946 0.000 0.859 76 E HN 0.376 nan 8.360 nan 0.000 0.498 77 L N -1.274 119.776 121.223 -0.288 0.000 2.993 77 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 77 L C 0.711 177.571 176.870 -0.018 0.000 1.154 77 L CA 0.151 54.915 54.840 -0.127 0.000 0.972 77 L CB 0.784 42.819 42.059 -0.039 0.000 1.373 77 L HN 0.013 nan 8.230 nan 0.000 0.564 78 G N 1.065 109.846 108.800 -0.031 0.000 2.675 78 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 78 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 78 G C 0.088 175.016 174.900 0.047 0.000 1.215 78 G CA -0.484 44.617 45.100 0.001 0.000 0.777 78 G HN 0.240 nan 8.290 nan 0.000 0.638 79 E N 0.222 120.437 120.200 0.025 0.000 2.448 79 E HA -0.092 4.258 4.350 -0.000 0.000 0.203 79 E C 1.266 177.881 176.600 0.024 0.000 1.046 79 E CA 1.560 57.978 56.400 0.030 0.000 0.871 79 E CB 0.067 29.774 29.700 0.012 0.000 0.790 79 E HN 0.669 nan 8.360 nan 0.000 0.545 80 E N -0.610 119.603 120.200 0.021 0.000 3.067 80 E HA 0.147 4.497 4.350 -0.000 0.000 0.188 80 E C 0.184 176.780 176.600 -0.007 0.000 0.964 80 E CA -0.336 56.055 56.400 -0.015 0.000 1.286 80 E CB 1.150 30.842 29.700 -0.013 0.000 1.051 80 E HN 0.117 nan 8.360 nan 0.000 0.465 81 G N 1.203 110.044 108.800 0.069 0.000 2.647 81 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.234 81 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.234 81 G C -0.152 174.805 174.900 0.094 0.000 1.252 81 G CA -0.111 45.074 45.100 0.143 0.000 0.846 81 G HN 0.100 nan 8.290 nan 0.000 0.589 82 D N 0.349 120.849 120.400 0.167 0.000 2.508 82 D HA 0.397 5.037 4.640 -0.000 0.000 0.224 82 D C -0.321 176.234 176.300 0.426 0.000 1.171 82 D CA -0.002 54.121 54.000 0.205 0.000 1.006 82 D CB -0.506 40.388 40.800 0.156 0.000 1.073 82 D HN 0.427 nan 8.370 nan 0.000 0.513 83 Y N -0.662 119.781 120.300 0.238 0.000 2.779 83 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 83 Y C -1.999 173.860 175.900 -0.068 0.000 1.252 83 Y CA -1.453 56.654 58.100 0.012 0.000 1.072 83 Y CB 0.813 39.258 38.460 -0.024 0.000 1.343 83 Y HN 0.081 nan 8.280 nan 0.000 0.450 84 K N 2.127 122.525 120.400 -0.005 0.000 2.575 84 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 84 K C -2.125 174.657 176.600 0.303 0.000 0.953 84 K CA -0.850 55.467 56.287 0.050 0.000 0.840 84 K CB 2.436 34.920 32.500 -0.026 0.000 1.303 84 K HN 1.005 nan 8.250 nan 0.000 0.438 85 M N 2.091 121.885 119.600 0.324 0.000 2.535 85 M HA 0.459 4.939 4.480 -0.000 0.000 0.314 85 M C -1.514 174.954 176.300 0.280 0.000 1.153 85 M CA -0.113 55.358 55.300 0.284 0.000 0.924 85 M CB 2.719 35.474 32.600 0.258 0.000 1.710 85 M HN 0.809 nan 8.290 nan 0.000 0.451 86 T N 4.209 118.938 114.554 0.290 0.000 2.886 86 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 86 T C -1.508 173.326 174.700 0.224 0.000 1.012 86 T CA -0.598 61.657 62.100 0.257 0.000 0.982 86 T CB 1.649 70.676 68.868 0.265 0.000 1.018 86 T HN 0.605 nan 8.240 nan 0.000 0.451 87 L N 4.450 125.731 121.223 0.097 0.000 2.283 87 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 87 L C 1.399 178.194 176.870 -0.125 0.000 1.033 87 L CA -0.453 54.252 54.840 -0.224 0.000 0.848 87 L CB 0.443 42.262 42.059 -0.399 0.000 1.226 87 L HN 0.629 nan 8.230 nan 0.000 0.429 88 R N 1.961 122.393 120.500 -0.114 0.000 2.299 88 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 88 R C -0.231 176.107 176.300 0.062 0.000 0.971 88 R CA 0.056 56.179 56.100 0.038 0.000 1.030 88 R CB -0.154 30.183 30.300 0.062 0.000 0.932 88 R HN 0.341 nan 8.270 nan 0.000 0.477 89 K N 1.291 121.621 120.400 -0.116 0.000 2.123 89 K HA 0.373 4.693 4.320 -0.000 0.000 0.259 89 K C -0.912 175.577 176.600 -0.186 0.000 0.960 89 K CA -0.688 55.578 56.287 -0.033 0.000 0.872 89 K CB 1.112 33.559 32.500 -0.089 0.000 1.079 89 K HN -0.132 nan 8.250 nan 0.000 0.440 90 F N 2.019 121.923 119.950 -0.077 0.000 2.532 90 F HA 0.308 4.835 4.527 -0.000 0.000 0.321 90 F C -1.781 173.789 175.800 -0.382 0.000 1.089 90 F CA -2.419 55.448 58.000 -0.221 0.000 0.926 90 F CB 1.746 40.469 39.000 -0.460 0.000 1.168 90 F HN 0.275 nan 8.300 nan 0.000 0.459 91 P HA 0.080 nan 4.420 nan 0.000 0.252 91 P C 0.093 177.316 177.300 -0.128 0.000 1.727 91 P CA 0.211 63.255 63.100 -0.093 0.000 1.134 91 P CB 0.003 31.686 31.700 -0.029 0.000 1.876 92 H N 0.349 119.461 119.070 0.069 0.000 2.482 92 H HA 0.015 4.571 4.556 -0.000 0.000 0.286 92 H C 0.928 176.267 175.328 0.018 0.000 1.017 92 H CA 0.609 56.676 56.048 0.033 0.000 1.322 92 H CB 0.165 29.946 29.762 0.032 0.000 1.426 92 H HN 0.373 nan 8.280 nan 0.000 0.546 93 Q N 1.838 121.723 119.800 0.142 0.000 2.293 93 Q HA 0.192 4.532 4.340 -0.000 0.000 0.263 93 Q C -0.772 175.280 176.000 0.087 0.000 1.002 93 Q CA -0.143 55.732 55.803 0.121 0.000 0.910 93 Q CB 0.604 29.412 28.738 0.118 0.000 1.185 93 Q HN -0.056 nan 8.270 nan 0.000 0.401 94 V N 6.285 126.268 119.914 0.115 0.000 2.583 94 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 94 V C 0.191 176.405 176.094 0.200 0.000 1.051 94 V CA -0.331 62.038 62.300 0.114 0.000 1.010 94 V CB 0.710 32.560 31.823 0.045 0.000 0.988 94 V HN 0.732 nan 8.190 nan 0.000 0.478 95 L N 5.646 126.900 121.223 0.051 0.000 2.334 95 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 95 L C 0.117 176.987 176.870 -0.000 0.000 1.013 95 L CA -0.735 54.082 54.840 -0.039 0.000 0.816 95 L CB 1.757 43.573 42.059 -0.405 0.000 1.278 95 L HN 0.596 nan 8.230 nan 0.000 0.431 96 R N 0.682 121.209 120.500 0.045 0.000 2.960 96 R HA 0.715 5.055 4.340 -0.000 0.000 0.249 96 R C -1.242 175.132 176.300 0.123 0.000 1.192 96 R CA -0.939 55.164 56.100 0.004 0.000 1.035 96 R CB 2.291 32.462 30.300 -0.214 0.000 1.234 96 R HN 0.590 nan 8.270 nan 0.000 0.493 97 E N 0.751 120.971 120.200 0.033 0.000 2.347 97 E HA 0.106 4.456 4.350 -0.000 0.000 0.285 97 E C -1.733 174.859 176.600 -0.013 0.000 0.925 97 E CA -0.624 55.807 56.400 0.052 0.000 0.779 97 E CB 1.508 31.277 29.700 0.115 0.000 1.233 97 E HN 0.457 nan 8.360 nan 0.000 0.414 98 N N 4.232 122.915 118.700 -0.029 0.000 2.602 98 N HA 0.130 4.870 4.740 -0.000 0.000 0.238 98 N C -0.951 174.557 175.510 -0.004 0.000 1.084 98 N CA -0.237 52.798 53.050 -0.025 0.000 0.952 98 N CB 0.346 38.813 38.487 -0.034 0.000 1.244 98 N HN 0.432 nan 8.380 nan 0.000 0.512 112 G N 1.632 110.438 108.800 0.011 0.000 2.727 112 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 112 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 112 G C 0.864 175.769 174.900 0.008 0.000 2.076 112 G CA -0.045 45.059 45.100 0.007 0.000 0.744 112 G HN 0.343 nan 8.290 nan 0.000 0.775 113 M N 1.022 120.627 119.600 0.008 0.000 2.428 113 M HA 0.328 4.808 4.480 -0.000 0.000 0.239 113 M C 1.006 177.317 176.300 0.017 0.000 1.121 113 M CA -0.311 54.995 55.300 0.010 0.000 1.019 113 M CB -0.372 32.231 32.600 0.005 0.000 1.485 113 M HN 0.274 nan 8.290 nan 0.000 0.484 114 R N 1.125 121.636 120.500 0.018 0.000 2.442 114 R HA 0.354 4.694 4.340 -0.000 0.000 0.291 114 R C 0.405 176.725 176.300 0.033 0.000 1.069 114 R CA 0.709 56.822 56.100 0.022 0.000 1.022 114 R CB 0.421 30.731 30.300 0.018 0.000 0.976 114 R HN 0.298 nan 8.270 nan 0.000 0.443 115 A N 3.161 126.005 122.820 0.040 0.000 2.415 115 A HA -0.245 4.075 4.320 -0.000 0.000 0.292 115 A C 1.080 178.712 177.584 0.079 0.000 1.452 115 A CA 1.016 53.089 52.037 0.059 0.000 0.750 115 A CB -1.731 17.299 19.000 0.050 0.000 1.099 115 A HN 1.015 nan 8.150 nan 0.000 0.391 116 A N -0.085 122.782 122.820 0.078 0.000 2.119 116 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 116 A C 0.689 178.323 177.584 0.084 0.000 1.152 116 A CA 0.615 52.690 52.037 0.064 0.000 0.708 116 A CB -0.181 18.840 19.000 0.034 0.000 0.805 116 A HN 1.664 nan 8.150 nan 0.000 0.460 117 F N 1.773 121.718 119.950 -0.008 0.000 2.512 117 F HA 0.271 4.798 4.527 -0.000 0.000 0.406 117 F C 1.219 177.021 175.800 0.003 0.000 0.990 117 F CA 0.113 58.105 58.000 -0.014 0.000 1.137 117 F CB 0.003 38.996 39.000 -0.011 0.000 0.960 117 F HN 0.173 nan 8.300 nan 0.000 0.533 118 G N 6.022 114.555 108.800 -0.445 0.000 2.636 118 G HA2 0.247 4.207 3.960 -0.000 0.000 0.246 118 G HA3 0.247 4.207 3.960 -0.000 0.000 0.246 118 G C -0.764 174.041 174.900 -0.158 0.000 1.216 118 G CA -0.843 44.110 45.100 -0.245 0.000 0.854 118 G HN 0.880 nan 8.290 nan 0.000 0.572 119 K N -0.113 120.272 120.400 -0.025 0.000 2.126 119 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 119 K C -0.141 176.478 176.600 0.031 0.000 1.007 119 K CA -0.750 55.562 56.287 0.041 0.000 0.928 119 K CB 1.316 33.847 32.500 0.052 0.000 1.013 119 K HN 0.297 nan 8.250 nan 0.000 0.473 120 I N 2.613 123.226 120.570 0.073 0.000 2.556 120 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 120 I C 0.871 177.011 176.117 0.039 0.000 1.114 120 I CA -0.294 61.048 61.300 0.071 0.000 1.418 120 I CB 1.145 39.201 38.000 0.093 0.000 1.394 120 I HN 0.685 nan 8.210 nan 0.000 0.552 121 V N 2.000 121.924 119.914 0.017 0.000 3.411 121 V HA 0.671 4.791 4.120 -0.000 0.000 0.287 121 V C 0.444 176.529 176.094 -0.015 0.000 1.543 121 V CA 0.431 62.735 62.300 0.008 0.000 1.028 121 V CB 0.078 31.916 31.823 0.024 0.000 0.840 121 V HN 0.907 nan 8.190 nan 0.000 0.435 122 G N 0.403 109.170 108.800 -0.055 0.000 2.341 122 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 122 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 122 G C -0.836 173.990 174.900 -0.123 0.000 1.274 122 G CA 0.314 45.377 45.100 -0.063 0.000 0.853 122 G HN 0.937 nan 8.290 nan 0.000 0.493 123 T N -2.797 111.668 114.554 -0.148 0.000 2.900 123 T HA 0.963 5.313 4.350 -0.000 0.000 0.303 123 T C -0.377 174.323 174.700 0.001 0.000 1.142 123 T CA 0.158 62.189 62.100 -0.115 0.000 1.007 123 T CB 1.777 70.522 68.868 -0.205 0.000 1.156 123 T HN 2.343 nan 8.240 nan 0.000 0.490 124 A N 0.698 123.521 122.820 0.004 0.000 2.594 124 A HA 0.983 5.303 4.320 -0.000 0.000 0.291 124 A C -0.829 176.772 177.584 0.029 0.000 1.105 124 A CA -0.769 51.286 52.037 0.030 0.000 0.694 124 A CB 1.268 20.283 19.000 0.025 0.000 1.291 124 A HN 1.732 nan 8.150 nan 0.000 0.410 125 A N 0.741 123.574 122.820 0.022 0.000 2.330 125 A HA 0.724 5.044 4.320 -0.000 0.000 0.327 125 A C -0.130 177.476 177.584 0.036 0.000 1.155 125 A CA -0.611 51.440 52.037 0.024 0.000 0.803 125 A CB 0.631 19.623 19.000 -0.014 0.000 1.208 125 A HN 0.729 nan 8.150 nan 0.000 0.477 126 R N 1.193 121.729 120.500 0.060 0.000 2.265 126 R HA 0.504 4.843 4.340 -0.000 0.000 0.314 126 R C -1.216 175.106 176.300 0.037 0.000 1.053 126 R CA -0.272 55.859 56.100 0.052 0.000 0.931 126 R CB 1.333 31.673 30.300 0.066 0.000 1.024 126 R HN 0.436 nan 8.270 nan 0.000 0.457 127 V N 4.150 124.076 119.914 0.020 0.000 2.483 127 V HA 0.159 4.279 4.120 -0.000 0.000 0.297 127 V C -0.209 175.890 176.094 0.007 0.000 1.027 127 V CA -1.016 61.287 62.300 0.005 0.000 0.855 127 V CB 1.727 33.538 31.823 -0.020 0.000 0.995 127 V HN 0.625 nan 8.190 nan 0.000 0.424 128 Q N 2.485 122.290 119.800 0.009 0.000 2.340 128 Q HA 0.558 4.898 4.340 -0.000 0.000 0.249 128 Q C 0.417 176.417 176.000 -0.000 0.000 0.957 128 Q CA -0.214 55.594 55.803 0.008 0.000 0.882 128 Q CB 1.598 30.343 28.738 0.012 0.000 1.235 128 Q HN 0.904 nan 8.270 nan 0.000 0.439 129 A N 0.552 123.371 122.820 -0.001 0.000 2.531 129 A HA 0.410 4.730 4.320 -0.000 0.000 0.236 129 A C 1.206 178.787 177.584 -0.006 0.000 1.062 129 A CA 0.891 52.923 52.037 -0.007 0.000 0.760 129 A CB -0.391 18.605 19.000 -0.007 0.000 0.995 129 A HN 0.994 nan 8.150 nan 0.000 0.501 130 G N 1.146 109.940 108.800 -0.010 0.000 2.217 130 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 130 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 130 G C 0.125 175.022 174.900 -0.005 0.000 0.990 130 G CA 0.470 45.566 45.100 -0.006 0.000 0.627 130 G HN 0.870 nan 8.290 nan 0.000 0.522 131 E N 0.670 120.864 120.200 -0.009 0.000 2.349 131 E HA 0.407 4.757 4.350 -0.000 0.000 0.262 131 E C 0.213 176.797 176.600 -0.025 0.000 1.088 131 E CA -0.302 56.092 56.400 -0.010 0.000 0.899 131 E CB 0.414 30.109 29.700 -0.009 0.000 1.044 131 E HN 0.526 nan 8.360 nan 0.000 0.420 132 Q N 1.821 121.606 119.800 -0.024 0.000 2.314 132 Q HA 0.104 4.444 4.340 -0.000 0.000 0.257 132 Q C 0.311 176.257 176.000 -0.090 0.000 0.975 132 Q CA -0.256 55.522 55.803 -0.042 0.000 0.933 132 Q CB 1.200 29.930 28.738 -0.013 0.000 1.195 132 Q HN 0.411 nan 8.270 nan 0.000 0.426 133 L N 2.726 123.860 121.223 -0.147 0.000 2.145 133 L HA 0.261 4.601 4.340 -0.000 0.000 0.201 133 L C -0.461 176.117 176.870 -0.487 0.000 1.075 133 L CA 1.552 56.205 54.840 -0.312 0.000 0.773 133 L CB 0.434 42.303 42.059 -0.317 0.000 0.936 133 L HN 0.492 nan 8.230 nan 0.000 0.451 134 F N -1.227 118.590 119.950 -0.221 0.000 2.561 134 F HA 0.585 5.112 4.527 -0.000 0.000 0.321 134 F C -0.113 175.583 175.800 -0.173 0.000 1.065 134 F CA -0.710 57.160 58.000 -0.217 0.000 0.934 134 F CB 2.000 40.767 39.000 -0.389 0.000 1.215 134 F HN -0.415 nan 8.300 nan 0.000 0.471 135 T N 1.513 116.175 114.554 0.181 0.000 3.071 135 T HA 0.698 5.048 4.350 -0.000 0.000 0.311 135 T C -1.107 173.549 174.700 -0.073 0.000 1.042 135 T CA -0.663 61.459 62.100 0.036 0.000 1.028 135 T CB 1.520 70.344 68.868 -0.073 0.000 1.068 135 T HN 0.757 nan 8.240 nan 0.000 0.451 136 A N 2.762 125.494 122.820 -0.148 0.000 2.354 136 A HA 0.929 5.249 4.320 -0.000 0.000 0.321 136 A C -1.803 175.399 177.584 -0.637 0.000 1.125 136 A CA -0.736 51.137 52.037 -0.273 0.000 0.799 136 A CB 1.048 19.945 19.000 -0.171 0.000 1.293 136 A HN 0.810 nan 8.150 nan 0.000 0.452 137 Y N -0.129 120.101 120.300 -0.117 0.000 2.346 137 Y HA 0.533 5.083 4.550 -0.000 0.000 0.332 137 Y C 0.360 175.997 175.900 -0.439 0.000 0.985 137 Y CA -0.674 57.267 58.100 -0.264 0.000 1.112 137 Y CB 1.906 40.117 38.460 -0.415 0.000 1.170 137 Y HN 1.038 nan 8.280 nan 0.000 0.447 138 C N 0.287 119.606 119.300 0.031 0.000 3.340 138 C HA 0.637 5.097 4.460 -0.000 0.000 0.333 138 C C -1.050 174.175 174.990 0.391 0.000 1.464 138 C CA -1.105 58.044 59.018 0.219 0.000 1.337 138 C CB 1.523 29.318 27.740 0.091 0.000 1.740 138 C HN 0.776 nan 8.230 nan 0.000 0.450 139 N N 0.485 119.378 118.700 0.321 0.000 2.476 139 N HA 0.344 5.084 4.740 -0.000 0.000 0.275 139 N C 1.256 176.841 175.510 0.125 0.000 1.190 139 N CA -0.438 52.735 53.050 0.205 0.000 0.977 139 N CB 1.509 40.088 38.487 0.153 0.000 1.200 139 N HN 0.643 nan 8.380 nan 0.000 0.515 140 V N 1.159 121.125 119.914 0.087 0.000 2.546 140 V HA -0.246 3.873 4.120 -0.000 0.000 0.254 140 V C 1.941 178.057 176.094 0.036 0.000 1.076 140 V CA 1.708 64.040 62.300 0.053 0.000 1.087 140 V CB -0.627 31.219 31.823 0.039 0.000 0.674 140 V HN 0.620 nan 8.190 nan 0.000 0.470 141 E N 0.303 120.534 120.200 0.051 0.000 2.015 141 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 141 E C 1.240 177.870 176.600 0.050 0.000 0.991 141 E CA 1.345 57.772 56.400 0.046 0.000 0.802 141 E CB -0.229 29.511 29.700 0.067 0.000 0.759 141 E HN 0.619 nan 8.360 nan 0.000 0.447 142 D N 0.460 120.922 120.400 0.102 0.000 2.400 142 D HA 0.078 4.718 4.640 -0.000 0.000 0.243 142 D C 1.012 177.328 176.300 0.026 0.000 1.184 142 D CA 0.133 54.224 54.000 0.151 0.000 0.853 142 D CB 0.384 41.275 40.800 0.153 0.000 0.944 142 D HN 0.126 nan 8.370 nan 0.000 0.501 143 A N 0.741 123.544 122.820 -0.028 0.000 1.929 143 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 143 A C 2.029 179.541 177.584 -0.120 0.000 1.176 143 A CA 0.824 52.823 52.037 -0.063 0.000 0.628 143 A CB 0.069 19.047 19.000 -0.037 0.000 0.816 143 A HN -0.008 nan 8.150 nan 0.000 0.444 144 E N -0.345 119.749 120.200 -0.177 0.000 2.358 144 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 144 E C 1.507 177.977 176.600 -0.217 0.000 1.010 144 E CA 0.537 56.812 56.400 -0.210 0.000 0.856 144 E CB -0.335 29.217 29.700 -0.247 0.000 0.795 144 E HN 0.694 nan 8.360 nan 0.000 0.504 145 H N -0.255 118.761 119.070 -0.090 0.000 2.436 145 H HA 0.001 4.557 4.556 -0.000 0.000 0.294 145 H C 2.170 177.405 175.328 -0.155 0.000 1.048 145 H CA 0.784 56.782 56.048 -0.083 0.000 1.353 145 H CB -0.110 29.569 29.762 -0.138 0.000 1.414 145 H HN 0.030 nan 8.280 nan 0.000 0.536 146 V N 1.162 120.975 119.914 -0.169 0.000 2.488 146 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 146 V C 1.921 177.668 176.094 -0.577 0.000 1.046 146 V CA 1.387 63.412 62.300 -0.457 0.000 1.053 146 V CB -0.155 31.359 31.823 -0.514 0.000 0.679 146 V HN 0.200 nan 8.190 nan 0.000 0.458 147 K N -0.218 119.990 120.400 -0.320 0.000 2.209 147 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 147 K C 2.050 178.559 176.600 -0.151 0.000 1.048 147 K CA 1.623 57.796 56.287 -0.191 0.000 0.940 147 K CB -0.018 32.426 32.500 -0.092 0.000 0.729 147 K HN 0.455 nan 8.250 nan 0.000 0.451 148 E N 0.693 120.793 120.200 -0.167 0.000 2.170 148 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 148 E C 1.622 178.033 176.600 -0.316 0.000 0.981 148 E CA 0.846 57.121 56.400 -0.209 0.000 0.830 148 E CB 0.047 29.655 29.700 -0.154 0.000 0.775 148 E HN 0.247 nan 8.360 nan 0.000 0.470 149 A N -0.220 122.455 122.820 -0.242 0.000 1.969 149 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 149 A C 2.051 179.567 177.584 -0.114 0.000 1.169 149 A CA 0.875 52.786 52.037 -0.211 0.000 0.635 149 A CB -0.762 18.120 19.000 -0.198 0.000 0.810 149 A HN 0.395 nan 8.150 nan 0.000 0.445 150 F N -1.031 118.757 119.950 -0.270 0.000 2.293 150 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 150 F C 2.625 178.150 175.800 -0.458 0.000 1.089 150 F CA 0.682 58.517 58.000 -0.276 0.000 1.377 150 F CB -0.061 38.864 39.000 -0.127 0.000 1.051 150 F HN 0.187 nan 8.300 nan 0.000 0.511 151 R N 1.224 121.523 120.500 -0.335 0.000 2.105 151 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 151 R C 2.131 177.887 176.300 -0.906 0.000 1.135 151 R CA 1.274 56.861 56.100 -0.855 0.000 0.967 151 R CB -0.146 29.913 30.300 -0.401 0.000 0.861 151 R HN 0.253 nan 8.270 nan 0.000 0.442 152 R N -0.537 119.671 120.500 -0.487 0.000 2.115 152 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 152 R C 2.228 178.362 176.300 -0.277 0.000 1.100 152 R CA 1.002 56.895 56.100 -0.346 0.000 0.980 152 R CB -0.119 30.012 30.300 -0.280 0.000 0.875 152 R HN 0.201 nan 8.270 nan 0.000 0.445 153 A N 1.339 123.997 122.820 -0.270 0.000 1.897 153 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 153 A C 1.891 179.447 177.584 -0.047 0.000 1.181 153 A CA 1.041 52.971 52.037 -0.177 0.000 0.620 153 A CB -0.598 18.233 19.000 -0.282 0.000 0.821 153 A HN 0.517 nan 8.150 nan 0.000 0.443 154 Y N -0.539 119.742 120.300 -0.031 0.000 2.616 154 Y HA 0.122 4.672 4.550 -0.000 0.000 0.296 154 Y C 1.362 177.255 175.900 -0.012 0.000 1.154 154 Y CA 0.186 58.278 58.100 -0.014 0.000 1.325 154 Y CB -1.087 37.363 38.460 -0.017 0.000 1.007 154 Y HN 0.228 nan 8.280 nan 0.000 0.542 155 N N 1.024 119.816 118.700 0.153 0.000 2.467 155 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 155 N C 0.522 176.072 175.510 0.067 0.000 1.106 155 N CA 0.482 53.611 53.050 0.132 0.000 0.892 155 N CB 0.082 38.572 38.487 0.005 0.000 0.969 155 N HN 0.546 nan 8.380 nan 0.000 0.454 156 K N 0.599 121.030 120.400 0.052 0.000 2.478 156 K HA 0.272 4.591 4.320 -0.000 0.000 0.205 156 K C 0.016 176.644 176.600 0.047 0.000 1.033 156 K CA 0.025 56.331 56.287 0.033 0.000 1.091 156 K CB 0.797 33.300 32.500 0.005 0.000 0.844 156 K HN 0.175 nan 8.250 nan 0.000 0.507 157 I N -3.794 116.819 120.570 0.071 0.000 2.686 157 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 157 I C 0.937 177.085 176.117 0.051 0.000 1.114 157 I CA -0.913 60.424 61.300 0.061 0.000 1.038 157 I CB 1.984 40.030 38.000 0.076 0.000 1.238 157 I HN -0.228 nan 8.210 nan 0.000 0.420 158 T N 2.830 117.405 114.554 0.035 0.000 2.527 158 T HA -0.127 4.223 4.350 -0.000 0.000 0.258 158 T C -1.059 173.648 174.700 0.011 0.000 1.175 158 T CA 2.091 64.205 62.100 0.024 0.000 1.168 158 T CB -1.699 67.183 68.868 0.022 0.000 0.860 158 T HN 0.701 nan 8.240 nan 0.000 0.429 159 P HA 0.301 nan 4.420 nan 0.000 0.272 159 P C -0.542 176.728 177.300 -0.051 0.000 1.240 159 P CA -0.103 62.985 63.100 -0.020 0.000 0.791 159 P CB 0.608 32.297 31.700 -0.019 0.000 0.978 160 S N -0.395 115.254 115.700 -0.086 0.000 2.603 160 S HA 0.371 4.841 4.470 -0.000 0.000 0.268 160 S C 0.078 174.577 174.600 -0.170 0.000 1.317 160 S CA -0.249 57.850 58.200 -0.167 0.000 1.012 160 S CB 0.054 63.166 63.200 -0.146 0.000 0.926 160 S HN 0.528 nan 8.310 nan 0.000 0.539 161 C N 1.270 120.400 119.300 -0.284 0.000 3.080 161 C HA 0.624 5.084 4.460 -0.000 0.000 0.307 161 C C -0.224 174.668 174.990 -0.164 0.000 1.311 161 C CA -1.047 57.866 59.018 -0.175 0.000 1.533 161 C CB 1.564 29.257 27.740 -0.079 0.000 1.970 161 C HN 0.822 nan 8.230 nan 0.000 0.467 162 R N 0.911 121.374 120.500 -0.061 0.000 2.514 162 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 162 R C -1.235 175.092 176.300 0.046 0.000 0.962 162 R CA -0.389 55.701 56.100 -0.017 0.000 0.882 162 R CB 1.261 31.555 30.300 -0.010 0.000 1.143 162 R HN 0.603 nan 8.270 nan 0.000 0.452 163 I N 2.458 123.088 120.570 0.101 0.000 2.310 163 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 163 I C -0.199 175.994 176.117 0.125 0.000 1.073 163 I CA -0.188 61.219 61.300 0.178 0.000 1.216 163 I CB 0.711 38.859 38.000 0.247 0.000 1.415 163 I HN 0.410 nan 8.210 nan 0.000 0.480 164 D N 4.803 125.267 120.400 0.106 0.000 2.198 164 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 164 D C -0.495 175.856 176.300 0.085 0.000 1.079 164 D CA -0.033 54.013 54.000 0.076 0.000 0.854 164 D CB 1.906 42.737 40.800 0.051 0.000 1.148 164 D HN 0.306 nan 8.370 nan 0.000 0.456 165 S N 2.556 118.295 115.700 0.064 0.000 2.422 165 S HA 0.355 4.825 4.470 -0.000 0.000 0.298 165 S C 0.534 175.164 174.600 0.050 0.000 1.118 165 S CA -0.480 57.753 58.200 0.055 0.000 1.083 165 S CB 0.787 64.012 63.200 0.041 0.000 0.971 165 S HN 0.415 nan 8.310 nan 0.000 0.478 166 S N 5.266 120.999 115.700 0.054 0.000 2.702 166 S HA 0.311 4.781 4.470 -0.000 0.000 0.166 166 S C -2.304 172.334 174.600 0.064 0.000 1.143 166 S CA -0.439 57.796 58.200 0.059 0.000 1.904 166 S CB -1.017 62.224 63.200 0.069 0.000 0.492 166 S HN 0.578 nan 8.310 nan 0.000 0.431 167 P HA 0.350 nan 4.420 nan 0.000 0.259 167 P C -1.462 175.882 177.300 0.073 0.000 1.211 167 P CA 0.664 63.812 63.100 0.082 0.000 0.810 167 P CB 0.115 31.880 31.700 0.108 0.000 0.815 168 A N 3.548 126.402 122.820 0.056 0.000 1.943 168 A HA 0.474 4.794 4.320 -0.000 0.000 0.293 168 A C 0.589 178.194 177.584 0.036 0.000 1.143 168 A CA -0.229 51.836 52.037 0.047 0.000 0.916 168 A CB -0.152 18.874 19.000 0.043 0.000 1.297 168 A HN 0.449 nan 8.150 nan 0.000 0.372 169 G N 0.462 109.282 108.800 0.033 0.000 3.605 169 G HA2 0.226 4.186 3.960 -0.000 0.000 0.277 169 G HA3 0.226 4.186 3.960 -0.000 0.000 0.277 169 G C 0.094 175.007 174.900 0.022 0.000 1.093 169 G CA -0.146 44.970 45.100 0.026 0.000 0.821 169 G HN 0.686 nan 8.290 nan 0.000 0.532 170 N N 1.304 120.017 118.700 0.022 0.000 3.331 170 N HA 0.462 5.202 4.740 -0.000 0.000 0.303 170 N C 0.421 175.938 175.510 0.011 0.000 1.326 170 N CA -0.406 52.655 53.050 0.017 0.000 1.207 170 N CB 0.989 39.488 38.487 0.020 0.000 1.477 170 N HN 0.283 nan 8.380 nan 0.000 0.541 171 A N 0.000 122.826 122.820 0.010 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.006 0.000 0.836 171 A CB 0.000 19.005 19.000 0.008 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486