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 3fhm_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGMATF VKDLLDRKGR DVVTVGPDVS IGEAAGTLHA HKIGAVVVTD DATA SEQUENCE ADGVVLGIFT ERDLVKAVAG QGAASLQQSV SVAMTKNVVR CQHNSTTDQL DATA SEQUENCE MEIMTGGRFR HVPVEENGRL AGIISIGDVV KARIGE 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.362 175.510 -0.246 0.000 1.280 -5 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 -5 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 -4 L N 0.552 121.430 121.223 -0.575 0.000 2.445 -4 L HA 0.817 5.163 4.340 0.010 0.000 0.262 -4 L C -1.542 174.766 176.870 -0.936 0.000 0.974 -4 L CA -0.774 53.757 54.840 -0.514 0.000 0.822 -4 L CB 2.167 44.053 42.059 -0.289 0.000 1.339 -4 L HN 0.827 nan 8.230 nan 0.000 0.409 -3 Y N 0.583 120.708 120.300 -0.293 0.000 2.536 -3 Y HA 0.648 5.203 4.550 0.009 0.000 0.347 -3 Y C -0.311 175.373 175.900 -0.361 0.000 1.000 -3 Y CA -0.777 57.100 58.100 -0.372 0.000 1.051 -3 Y CB 1.697 39.982 38.460 -0.291 0.000 1.259 -3 Y HN 0.239 nan 8.280 nan 0.000 0.468 -2 F N -0.133 119.913 119.950 0.159 0.000 2.403 -2 F HA 0.663 5.196 4.527 0.011 0.000 0.326 -2 F C 0.541 176.422 175.800 0.135 0.000 1.099 -2 F CA -0.919 57.151 58.000 0.117 0.000 1.036 -2 F CB 0.371 39.409 39.000 0.064 0.000 1.336 -2 F HN 0.433 nan 8.300 nan 0.000 0.497 -1 Q N 0.114 120.106 119.800 0.320 0.000 2.340 -1 Q HA 0.507 4.853 4.340 0.010 0.000 0.259 -1 Q C 0.187 176.284 176.000 0.161 0.000 0.964 -1 Q CA -0.722 55.212 55.803 0.218 0.000 0.900 -1 Q CB 0.484 29.328 28.738 0.176 0.000 1.228 -1 Q HN 1.460 nan 8.270 nan 0.000 0.449 0 G N 1.751 110.640 108.800 0.148 0.000 2.341 0 G HA2 -0.135 3.831 3.960 0.010 0.000 0.278 0 G HA3 -0.135 3.831 3.960 0.010 0.000 0.278 0 G C 0.322 175.277 174.900 0.092 0.000 1.111 0 G CA 0.334 45.497 45.100 0.106 0.000 0.982 0 G HN 0.843 nan 8.290 nan 0.000 0.502 1 M N -0.315 119.343 119.600 0.096 0.000 2.625 1 M HA 0.462 4.948 4.480 0.010 0.000 0.396 1 M C 1.155 177.478 176.300 0.040 0.000 1.174 1 M CA 0.152 55.498 55.300 0.076 0.000 0.898 1 M CB 0.750 33.419 32.600 0.116 0.000 1.450 1 M HN 1.688 nan 8.290 nan 0.000 0.522 2 A N 1.615 124.459 122.820 0.040 0.000 2.203 2 A HA -0.174 4.152 4.320 0.010 0.000 0.279 2 A C 1.044 178.599 177.584 -0.048 0.000 1.396 2 A CA 1.293 53.341 52.037 0.019 0.000 0.747 2 A CB -2.129 16.882 19.000 0.019 0.000 1.151 2 A HN 0.716 nan 8.150 nan 0.000 0.345 3 T N -2.659 111.820 114.554 -0.125 0.000 2.990 3 T HA 0.547 4.903 4.350 0.010 0.000 0.250 3 T C 0.265 174.649 174.700 -0.527 0.000 1.041 3 T CA 0.573 62.436 62.100 -0.395 0.000 1.010 3 T CB 0.162 68.661 68.868 -0.615 0.000 1.003 3 T HN 0.496 nan 8.240 nan 0.000 0.499 4 F N 0.318 120.210 119.950 -0.097 0.000 2.538 4 F HA 0.594 5.126 4.527 0.009 0.000 0.325 4 F C 1.332 177.104 175.800 -0.046 0.000 1.066 4 F CA -1.650 56.296 58.000 -0.090 0.000 0.946 4 F CB 1.538 40.502 39.000 -0.060 0.000 1.199 4 F HN -0.317 nan 8.300 nan 0.000 0.473 5 V N 1.629 121.652 119.914 0.181 0.000 2.282 5 V HA -0.305 3.821 4.120 0.010 0.000 0.249 5 V C 2.572 178.715 176.094 0.082 0.000 1.057 5 V CA 2.005 64.346 62.300 0.068 0.000 1.032 5 V CB -0.452 31.366 31.823 -0.008 0.000 0.645 5 V HN 0.751 nan 8.190 nan 0.000 0.447 6 K N -0.178 120.322 120.400 0.167 0.000 2.127 6 K HA -0.284 4.042 4.320 0.010 0.000 0.208 6 K C 1.814 178.507 176.600 0.156 0.000 1.047 6 K CA 2.258 58.696 56.287 0.252 0.000 0.927 6 K CB -0.442 32.193 32.500 0.224 0.000 0.716 6 K HN 0.541 nan 8.250 nan 0.000 0.450 7 D N 0.627 121.115 120.400 0.146 0.000 2.117 7 D HA -0.121 4.525 4.640 0.010 0.000 0.198 7 D C 2.068 178.413 176.300 0.076 0.000 0.982 7 D CA 0.758 54.825 54.000 0.111 0.000 0.828 7 D CB -0.104 40.771 40.800 0.125 0.000 0.967 7 D HN 0.235 nan 8.370 nan 0.000 0.464 8 L N 0.451 121.713 121.223 0.064 0.000 2.056 8 L HA -0.087 4.259 4.340 0.010 0.000 0.207 8 L C 2.626 179.520 176.870 0.040 0.000 1.078 8 L CA 0.688 55.551 54.840 0.040 0.000 0.749 8 L CB -0.604 41.469 42.059 0.024 0.000 0.901 8 L HN 0.053 nan 8.230 nan 0.000 0.433 9 L N -0.125 121.126 121.223 0.048 0.000 2.046 9 L HA -0.236 4.110 4.340 0.010 0.000 0.208 9 L C 2.161 179.065 176.870 0.057 0.000 1.077 9 L CA 1.194 56.064 54.840 0.050 0.000 0.747 9 L CB -0.633 41.465 42.059 0.065 0.000 0.896 9 L HN 0.251 nan 8.230 nan 0.000 0.432 10 D N -0.450 119.989 120.400 0.064 0.000 2.218 10 D HA -0.168 4.478 4.640 0.010 0.000 0.204 10 D C 2.300 178.624 176.300 0.041 0.000 0.976 10 D CA 0.997 55.029 54.000 0.053 0.000 0.853 10 D CB 0.016 40.849 40.800 0.054 0.000 0.939 10 D HN 0.144 nan 8.370 nan 0.000 0.481 11 R N -0.021 120.503 120.500 0.039 0.000 2.057 11 R HA 0.017 4.363 4.340 0.010 0.000 0.224 11 R C 2.101 178.418 176.300 0.028 0.000 1.136 11 R CA 1.226 57.345 56.100 0.031 0.000 0.968 11 R CB 0.200 30.517 30.300 0.030 0.000 0.863 11 R HN 0.174 nan 8.270 nan 0.000 0.433 12 K N -1.701 118.716 120.400 0.029 0.000 2.202 12 K HA 0.247 4.573 4.320 0.010 0.000 0.201 12 K C 0.114 176.731 176.600 0.028 0.000 1.051 12 K CA 0.850 57.154 56.287 0.027 0.000 0.977 12 K CB 0.792 33.308 32.500 0.026 0.000 0.792 12 K HN 0.190 nan 8.250 nan 0.000 0.469 13 G N 0.167 108.985 108.800 0.031 0.000 2.317 13 G HA2 -0.029 3.937 3.960 0.010 0.000 0.445 13 G HA3 -0.029 3.937 3.960 0.010 0.000 0.445 13 G C -0.975 173.943 174.900 0.031 0.000 1.486 13 G CA -0.643 44.475 45.100 0.030 0.000 0.991 13 G HN 0.083 nan 8.290 nan 0.000 0.660 14 R N -0.510 120.009 120.500 0.033 0.000 2.334 14 R HA 0.137 4.483 4.340 0.010 0.000 0.216 14 R C 0.310 176.623 176.300 0.021 0.000 0.905 14 R CA -0.216 55.904 56.100 0.033 0.000 1.064 14 R CB 0.205 30.536 30.300 0.052 0.000 1.046 14 R HN 0.561 nan 8.270 nan 0.000 0.508 15 D N 0.428 120.838 120.400 0.016 0.000 2.372 15 D HA 0.093 4.739 4.640 0.010 0.000 0.243 15 D C -0.645 175.651 176.300 -0.007 0.000 1.121 15 D CA 0.424 54.428 54.000 0.006 0.000 0.898 15 D CB 1.773 42.578 40.800 0.010 0.000 1.202 15 D HN -0.187 nan 8.370 nan 0.000 0.428 16 V N 2.394 122.295 119.914 -0.021 0.000 2.487 16 V HA 0.216 4.342 4.120 0.010 0.000 0.298 16 V C 0.251 176.300 176.094 -0.075 0.000 1.028 16 V CA -1.006 61.269 62.300 -0.042 0.000 0.860 16 V CB 1.805 33.606 31.823 -0.037 0.000 0.991 16 V HN 0.238 nan 8.190 nan 0.000 0.427 17 V N 3.926 123.767 119.914 -0.121 0.000 2.530 17 V HA 0.569 4.695 4.120 0.010 0.000 0.282 17 V C 0.646 176.655 176.094 -0.142 0.000 1.048 17 V CA 0.022 62.202 62.300 -0.200 0.000 0.997 17 V CB 1.029 32.617 31.823 -0.392 0.000 0.987 17 V HN 1.094 nan 8.190 nan 0.000 0.477 18 T N 1.541 116.022 114.554 -0.122 0.000 2.906 18 T HA 0.808 5.164 4.350 0.010 0.000 0.295 18 T C -0.630 174.030 174.700 -0.068 0.000 1.061 18 T CA -0.719 61.334 62.100 -0.078 0.000 1.000 18 T CB 1.842 70.677 68.868 -0.056 0.000 1.103 18 T HN 0.876 nan 8.240 nan 0.000 0.486 19 V N -0.593 119.289 119.914 -0.053 0.000 2.815 19 V HA 0.985 5.111 4.120 0.010 0.000 0.314 19 V C 0.633 176.698 176.094 -0.049 0.000 1.064 19 V CA -0.701 61.569 62.300 -0.051 0.000 0.952 19 V CB 1.187 32.971 31.823 -0.065 0.000 1.020 19 V HN 1.306 nan 8.190 nan 0.000 0.439 20 G N 1.919 110.692 108.800 -0.045 0.000 2.634 20 G HA2 0.530 4.496 3.960 0.010 0.000 0.255 20 G HA3 0.530 4.496 3.960 0.010 0.000 0.255 20 G C -1.587 173.280 174.900 -0.055 0.000 1.205 20 G CA -0.861 44.214 45.100 -0.043 0.000 0.884 20 G HN 0.711 nan 8.290 nan 0.000 0.549 21 P HA 0.096 nan 4.420 nan 0.000 0.236 21 P C 0.392 177.656 177.300 -0.061 0.000 1.177 21 P CA 0.696 63.764 63.100 -0.053 0.000 0.773 21 P CB 0.556 32.233 31.700 -0.037 0.000 0.878 22 D N -1.239 119.128 120.400 -0.054 0.000 2.392 22 D HA 0.032 4.678 4.640 0.010 0.000 0.206 22 D C 0.527 176.791 176.300 -0.059 0.000 1.046 22 D CA -0.043 53.927 54.000 -0.050 0.000 0.865 22 D CB -0.184 40.594 40.800 -0.036 0.000 0.969 22 D HN -0.105 nan 8.370 nan 0.000 0.509 23 V N 2.233 122.105 119.914 -0.069 0.000 2.790 23 V HA -0.096 4.030 4.120 0.010 0.000 0.304 23 V C 1.005 177.031 176.094 -0.113 0.000 1.142 23 V CA 0.298 62.547 62.300 -0.085 0.000 1.282 23 V CB 0.470 32.236 31.823 -0.094 0.000 0.877 23 V HN 0.273 nan 8.190 nan 0.000 0.504 24 S N 5.933 121.572 115.700 -0.102 0.000 2.617 24 S HA 0.366 4.842 4.470 0.010 0.000 0.269 24 S C 1.166 175.661 174.600 -0.176 0.000 1.292 24 S CA -0.657 57.475 58.200 -0.114 0.000 1.010 24 S CB 0.868 64.026 63.200 -0.071 0.000 0.944 24 S HN 0.503 nan 8.310 nan 0.000 0.536 25 I N 1.690 122.147 120.570 -0.188 0.000 2.194 25 I HA -0.174 4.002 4.170 0.010 0.000 0.246 25 I C 2.659 178.699 176.117 -0.129 0.000 1.093 25 I CA 1.807 62.961 61.300 -0.243 0.000 1.355 25 I CB -1.323 36.623 38.000 -0.089 0.000 1.046 25 I HN 0.940 nan 8.210 nan 0.000 0.413 26 G N 0.571 109.335 108.800 -0.060 0.000 2.432 26 G HA2 -0.210 3.756 3.960 0.010 0.000 0.219 26 G HA3 -0.210 3.756 3.960 0.010 0.000 0.219 26 G C 1.473 176.360 174.900 -0.021 0.000 1.135 26 G CA 0.578 45.667 45.100 -0.019 0.000 0.767 26 G HN 0.513 nan 8.290 nan 0.000 0.550 27 E N 0.568 120.738 120.200 -0.051 0.000 2.170 27 E HA 0.206 4.562 4.350 0.010 0.000 0.191 27 E C 2.853 179.430 176.600 -0.038 0.000 0.981 27 E CA 0.426 56.805 56.400 -0.036 0.000 0.830 27 E CB -0.130 29.545 29.700 -0.042 0.000 0.775 27 E HN 0.353 nan 8.360 nan 0.000 0.470 28 A N 2.128 124.878 122.820 -0.117 0.000 1.883 28 A HA -0.178 4.148 4.320 0.010 0.000 0.217 28 A C 2.494 180.118 177.584 0.066 0.000 1.186 28 A CA 1.882 53.845 52.037 -0.123 0.000 0.624 28 A CB -0.825 17.893 19.000 -0.469 0.000 0.822 28 A HN 0.293 nan 8.150 nan 0.000 0.444 29 A N -0.605 122.280 122.820 0.109 0.000 1.940 29 A HA 0.066 4.392 4.320 0.010 0.000 0.219 29 A C 2.413 180.078 177.584 0.135 0.000 1.176 29 A CA 2.052 54.197 52.037 0.180 0.000 0.631 29 A CB -1.399 17.692 19.000 0.151 0.000 0.814 29 A HN 0.803 nan 8.150 nan 0.000 0.446 30 G N -1.344 107.509 108.800 0.088 0.000 2.422 30 G HA2 -0.107 3.859 3.960 0.010 0.000 0.218 30 G HA3 -0.107 3.859 3.960 0.010 0.000 0.218 30 G C 1.537 176.523 174.900 0.143 0.000 1.140 30 G CA 1.608 46.766 45.100 0.095 0.000 0.775 30 G HN 0.450 nan 8.290 nan 0.000 0.545 31 T N 1.694 116.327 114.554 0.131 0.000 2.737 31 T HA -0.035 4.321 4.350 0.010 0.000 0.265 31 T C 2.436 177.264 174.700 0.214 0.000 1.038 31 T CA 0.916 63.125 62.100 0.181 0.000 1.144 31 T CB -0.288 68.654 68.868 0.124 0.000 0.866 31 T HN 0.179 nan 8.240 nan 0.000 0.434 32 L N 0.553 121.882 121.223 0.177 0.000 2.034 32 L HA -0.276 4.070 4.340 0.010 0.000 0.217 32 L C 2.691 179.669 176.870 0.180 0.000 1.077 32 L CA 1.965 56.905 54.840 0.168 0.000 0.769 32 L CB -0.829 41.332 42.059 0.171 0.000 0.890 32 L HN 0.463 nan 8.230 nan 0.000 0.435 33 H N -0.073 119.050 119.070 0.089 0.000 2.372 33 H HA -0.033 4.528 4.556 0.010 0.000 0.301 33 H C 2.188 177.542 175.328 0.042 0.000 1.065 33 H CA 1.236 57.320 56.048 0.061 0.000 1.364 33 H CB 0.359 30.149 29.762 0.047 0.000 1.406 33 H HN 0.311 nan 8.280 nan 0.000 0.521 34 A N 0.938 123.797 122.820 0.065 0.000 1.940 34 A HA -0.177 4.149 4.320 0.010 0.000 0.219 34 A C 1.881 179.355 177.584 -0.184 0.000 1.176 34 A CA 1.403 53.393 52.037 -0.078 0.000 0.631 34 A CB -0.718 18.249 19.000 -0.055 0.000 0.814 34 A HN 0.581 nan 8.150 nan 0.000 0.446 35 H N -1.152 117.901 119.070 -0.029 0.000 2.539 35 H HA 0.114 4.677 4.556 0.011 0.000 0.267 35 H C -0.119 175.184 175.328 -0.041 0.000 0.982 35 H CA 0.605 56.637 56.048 -0.027 0.000 1.146 35 H CB 0.051 29.810 29.762 -0.004 0.000 1.382 35 H HN 0.476 nan 8.280 nan 0.000 0.577 36 K N 1.028 121.428 120.400 0.001 0.000 3.077 36 K HA -0.155 4.171 4.320 0.010 0.000 0.264 36 K C -0.018 176.606 176.600 0.040 0.000 1.008 36 K CA 0.524 56.798 56.287 -0.023 0.000 0.740 36 K CB -1.443 31.032 32.500 -0.042 0.000 1.273 36 K HN 0.491 nan 8.250 nan 0.000 0.477 37 I N -4.840 115.771 120.570 0.069 0.000 3.067 37 I HA 0.562 4.738 4.170 0.010 0.000 0.312 37 I C 1.045 177.199 176.117 0.062 0.000 1.073 37 I CA -0.590 60.749 61.300 0.066 0.000 1.016 37 I CB 2.035 40.061 38.000 0.044 0.000 1.227 37 I HN -0.014 nan 8.210 nan 0.000 0.456 38 G N 1.692 110.534 108.800 0.070 0.000 3.088 38 G HA2 0.609 4.575 3.960 0.010 0.000 0.217 38 G HA3 0.609 4.575 3.960 0.010 0.000 0.217 38 G C 0.249 175.093 174.900 -0.093 0.000 1.159 38 G CA 0.445 45.584 45.100 0.065 0.000 0.760 38 G HN 0.983 nan 8.290 nan 0.000 0.550 39 A N -0.309 122.370 122.820 -0.235 0.000 2.549 39 A HA 0.743 5.069 4.320 0.010 0.000 0.297 39 A C -1.202 176.284 177.584 -0.164 0.000 1.061 39 A CA -0.452 51.372 52.037 -0.354 0.000 0.690 39 A CB 1.778 20.222 19.000 -0.927 0.000 1.287 39 A HN 1.051 nan 8.150 nan 0.000 0.402 40 V N -0.705 119.172 119.914 -0.062 0.000 2.888 40 V HA 0.803 4.929 4.120 0.010 0.000 0.309 40 V C -0.621 175.463 176.094 -0.017 0.000 1.114 40 V CA -0.860 61.422 62.300 -0.030 0.000 0.940 40 V CB 1.173 33.004 31.823 0.014 0.000 1.021 40 V HN 0.814 nan 8.190 nan 0.000 0.426 41 V N 3.995 123.882 119.914 -0.044 0.000 2.465 41 V HA 0.393 4.519 4.120 0.010 0.000 0.279 41 V C 0.304 176.382 176.094 -0.026 0.000 1.045 41 V CA -0.485 61.794 62.300 -0.035 0.000 0.938 41 V CB 1.533 33.329 31.823 -0.045 0.000 0.986 41 V HN 0.779 nan 8.190 nan 0.000 0.467 42 V N 4.798 124.702 119.914 -0.016 0.000 2.389 42 V HA 0.401 4.527 4.120 0.010 0.000 0.264 42 V C 0.606 176.685 176.094 -0.025 0.000 1.049 42 V CA -0.178 62.108 62.300 -0.023 0.000 0.932 42 V CB 0.725 32.537 31.823 -0.018 0.000 1.011 42 V HN 1.053 nan 8.190 nan 0.000 0.475 43 T N 0.674 115.211 114.554 -0.028 0.000 2.885 43 T HA 0.634 4.990 4.350 0.010 0.000 0.285 43 T C -0.517 174.169 174.700 -0.023 0.000 1.019 43 T CA -0.877 61.208 62.100 -0.024 0.000 1.010 43 T CB 2.104 70.958 68.868 -0.024 0.000 1.022 43 T HN 0.681 nan 8.240 nan 0.000 0.466 44 D N 1.424 121.812 120.400 -0.019 0.000 2.506 44 D HA 0.454 5.100 4.640 0.010 0.000 0.272 44 D C 1.726 178.016 176.300 -0.016 0.000 1.214 44 D CA -0.395 53.595 54.000 -0.018 0.000 1.067 44 D CB 0.284 41.075 40.800 -0.015 0.000 1.117 44 D HN 0.649 nan 8.370 nan 0.000 0.578 45 A N -0.261 122.550 122.820 -0.014 0.000 2.042 45 A HA -0.219 4.107 4.320 0.010 0.000 0.222 45 A C 1.485 179.062 177.584 -0.010 0.000 1.167 45 A CA 1.868 53.898 52.037 -0.012 0.000 0.649 45 A CB -0.593 18.401 19.000 -0.011 0.000 0.809 45 A HN 0.634 nan 8.150 nan 0.000 0.457 46 D N -2.682 117.712 120.400 -0.010 0.000 2.379 46 D HA 0.282 4.928 4.640 0.010 0.000 0.208 46 D C 1.287 177.583 176.300 -0.008 0.000 1.065 46 D CA 0.953 54.948 54.000 -0.008 0.000 0.848 46 D CB 0.557 41.352 40.800 -0.007 0.000 0.949 46 D HN 0.610 nan 8.370 nan 0.000 0.509 47 G N 1.052 109.846 108.800 -0.010 0.000 2.184 47 G HA2 -0.260 3.706 3.960 0.010 0.000 0.206 47 G HA3 -0.260 3.706 3.960 0.010 0.000 0.206 47 G C 0.444 175.337 174.900 -0.011 0.000 0.995 47 G CA 0.036 45.130 45.100 -0.010 0.000 0.651 47 G HN 0.206 nan 8.290 nan 0.000 0.511 48 V N 1.429 121.336 119.914 -0.011 0.000 2.572 48 V HA 0.414 4.540 4.120 0.010 0.000 0.291 48 V C 1.317 177.403 176.094 -0.015 0.000 1.039 48 V CA -0.531 61.762 62.300 -0.012 0.000 1.055 48 V CB 1.615 33.431 31.823 -0.011 0.000 0.969 48 V HN 0.253 nan 8.190 nan 0.000 0.482 49 V N 6.548 126.452 119.914 -0.016 0.000 2.470 49 V HA 0.124 4.250 4.120 0.010 0.000 0.276 49 V C 0.981 177.063 176.094 -0.019 0.000 1.040 49 V CA 0.187 62.475 62.300 -0.020 0.000 1.008 49 V CB 0.871 32.680 31.823 -0.023 0.000 0.990 49 V HN 0.759 nan 8.190 nan 0.000 0.477 50 L N 4.168 125.379 121.223 -0.019 0.000 2.357 50 L HA 0.503 4.849 4.340 0.010 0.000 0.211 50 L C 1.114 177.974 176.870 -0.016 0.000 1.075 50 L CA 0.941 55.771 54.840 -0.017 0.000 0.830 50 L CB 0.156 42.205 42.059 -0.017 0.000 0.996 50 L HN 0.855 nan 8.230 nan 0.000 0.467 51 G N -0.477 108.312 108.800 -0.018 0.000 2.323 51 G HA2 0.304 4.270 3.960 0.010 0.000 0.291 51 G HA3 0.304 4.270 3.960 0.010 0.000 0.291 51 G C -2.135 172.758 174.900 -0.010 0.000 1.278 51 G CA -0.462 44.628 45.100 -0.016 0.000 0.860 51 G HN -0.137 nan 8.290 nan 0.000 0.504 52 I N -0.300 120.271 120.570 0.001 0.000 2.656 52 I HA 0.727 4.903 4.170 0.010 0.000 0.292 52 I C -1.937 174.225 176.117 0.076 0.000 1.144 52 I CA -1.120 60.182 61.300 0.004 0.000 1.038 52 I CB 1.985 39.947 38.000 -0.064 0.000 1.244 52 I HN 0.593 nan 8.210 nan 0.000 0.420 53 F N 7.317 127.223 119.950 -0.073 0.000 2.493 53 F HA 0.671 5.204 4.527 0.009 0.000 0.329 53 F C -0.347 175.418 175.800 -0.059 0.000 1.126 53 F CA -0.054 57.915 58.000 -0.051 0.000 0.937 53 F CB 1.689 40.665 39.000 -0.040 0.000 1.146 53 F HN 0.520 nan 8.300 nan 0.000 0.442 54 T N 1.129 115.298 114.554 -0.642 0.000 2.907 54 T HA 0.266 4.622 4.350 0.010 0.000 0.290 54 T C 0.839 175.152 174.700 -0.645 0.000 1.066 54 T CA -0.220 61.602 62.100 -0.464 0.000 1.012 54 T CB 1.526 70.289 68.868 -0.175 0.000 1.184 54 T HN 0.750 nan 8.240 nan 0.000 0.522 55 E N 0.603 120.623 120.200 -0.299 0.000 2.208 55 E HA -0.333 4.023 4.350 0.010 0.000 0.202 55 E C 1.894 178.377 176.600 -0.194 0.000 1.014 55 E CA 1.370 57.652 56.400 -0.195 0.000 0.819 55 E CB -0.273 29.397 29.700 -0.049 0.000 0.735 55 E HN 0.592 nan 8.360 nan 0.000 0.469 56 R N 1.402 121.797 120.500 -0.176 0.000 2.115 56 R HA -0.083 4.263 4.340 0.010 0.000 0.226 56 R C 1.744 177.952 176.300 -0.152 0.000 1.100 56 R CA 1.767 57.798 56.100 -0.115 0.000 0.980 56 R CB -0.161 30.106 30.300 -0.054 0.000 0.875 56 R HN 0.173 nan 8.270 nan 0.000 0.445 57 D N 0.237 120.465 120.400 -0.287 0.000 2.178 57 D HA -0.155 4.491 4.640 0.010 0.000 0.201 57 D C 1.726 177.938 176.300 -0.147 0.000 0.980 57 D CA 0.928 54.783 54.000 -0.241 0.000 0.842 57 D CB -0.060 40.543 40.800 -0.328 0.000 0.948 57 D HN 0.161 nan 8.370 nan 0.000 0.472 58 L N 1.161 122.228 121.223 -0.260 0.000 1.955 58 L HA -0.201 4.145 4.340 0.010 0.000 0.213 58 L C 2.477 179.361 176.870 0.024 0.000 1.072 58 L CA 1.463 56.310 54.840 0.013 0.000 0.755 58 L CB -0.846 41.232 42.059 0.031 0.000 0.888 58 L HN -0.135 nan 8.230 nan 0.000 0.432 59 V N 0.230 120.134 119.914 -0.016 0.000 2.250 59 V HA -0.431 3.695 4.120 0.010 0.000 0.253 59 V C 2.643 178.743 176.094 0.009 0.000 1.065 59 V CA 2.503 64.803 62.300 -0.001 0.000 1.039 59 V CB -0.986 30.830 31.823 -0.012 0.000 0.647 59 V HN 0.624 nan 8.190 nan 0.000 0.446 60 K N 0.276 120.678 120.400 0.003 0.000 2.103 60 K HA -0.187 4.139 4.320 0.010 0.000 0.207 60 K C 2.136 178.754 176.600 0.031 0.000 1.048 60 K CA 1.598 57.894 56.287 0.014 0.000 0.930 60 K CB -0.322 32.185 32.500 0.010 0.000 0.716 60 K HN 0.441 nan 8.250 nan 0.000 0.444 61 A N 1.054 123.904 122.820 0.050 0.000 1.855 61 A HA -0.115 4.211 4.320 0.010 0.000 0.215 61 A C 2.289 179.902 177.584 0.049 0.000 1.191 61 A CA 1.778 53.855 52.037 0.066 0.000 0.613 61 A CB -0.960 18.109 19.000 0.114 0.000 0.829 61 A HN 0.324 nan 8.150 nan 0.000 0.442 62 V N -2.153 117.789 119.914 0.047 0.000 2.667 62 V HA 0.029 4.155 4.120 0.010 0.000 0.252 62 V C 2.425 178.533 176.094 0.024 0.000 1.065 62 V CA 1.786 64.107 62.300 0.035 0.000 1.083 62 V CB -1.203 30.640 31.823 0.035 0.000 0.692 62 V HN 0.553 nan 8.190 nan 0.000 0.468 63 A N 1.322 124.155 122.820 0.022 0.000 1.865 63 A HA 0.008 4.334 4.320 0.010 0.000 0.217 63 A C 2.398 179.992 177.584 0.016 0.000 1.191 63 A CA 2.277 54.324 52.037 0.016 0.000 0.623 63 A CB -1.565 17.444 19.000 0.014 0.000 0.826 63 A HN 0.738 nan 8.150 nan 0.000 0.444 64 G N -1.930 106.882 108.800 0.019 0.000 2.396 64 G HA2 0.080 4.046 3.960 0.010 0.000 0.214 64 G HA3 0.080 4.046 3.960 0.010 0.000 0.214 64 G C 1.227 176.137 174.900 0.017 0.000 1.166 64 G CA 1.101 46.212 45.100 0.018 0.000 0.793 64 G HN 0.556 nan 8.290 nan 0.000 0.533 65 Q N -0.667 119.145 119.800 0.020 0.000 2.086 65 Q HA 0.402 4.748 4.340 0.010 0.000 0.220 65 Q C 1.072 177.082 176.000 0.016 0.000 0.792 65 Q CA 0.223 56.037 55.803 0.017 0.000 1.062 65 Q CB 1.257 30.006 28.738 0.018 0.000 1.198 65 Q HN 0.487 nan 8.270 nan 0.000 0.466 66 G N 1.649 110.459 108.800 0.017 0.000 2.582 66 G HA2 -0.401 3.565 3.960 0.010 0.000 0.300 66 G HA3 -0.401 3.565 3.960 0.010 0.000 0.300 66 G C 1.118 176.028 174.900 0.016 0.000 1.300 66 G CA 0.626 45.736 45.100 0.015 0.000 0.959 66 G HN 0.617 nan 8.290 nan 0.000 0.548 67 A N -0.852 121.975 122.820 0.012 0.000 1.958 67 A HA 0.082 4.408 4.320 0.010 0.000 0.221 67 A C 3.011 180.601 177.584 0.008 0.000 1.178 67 A CA 3.797 55.840 52.037 0.009 0.000 0.642 67 A CB -1.054 17.950 19.000 0.006 0.000 0.816 67 A HN 2.333 nan 8.150 nan 0.000 0.453 68 A N -0.021 122.804 122.820 0.008 0.000 2.067 68 A HA 0.005 4.331 4.320 0.010 0.000 0.219 68 A C 2.351 179.940 177.584 0.007 0.000 1.158 68 A CA 1.938 53.978 52.037 0.006 0.000 0.661 68 A CB -0.754 18.249 19.000 0.005 0.000 0.801 68 A HN 1.036 nan 8.150 nan 0.000 0.452 69 S N -0.112 115.596 115.700 0.014 0.000 2.461 69 S HA 0.037 4.513 4.470 0.010 0.000 0.228 69 S C 1.662 176.271 174.600 0.014 0.000 1.005 69 S CA 0.854 59.065 58.200 0.019 0.000 0.942 69 S CB -0.621 62.599 63.200 0.033 0.000 0.776 69 S HN 0.479 nan 8.310 nan 0.000 0.514 70 L N 0.892 122.122 121.223 0.012 0.000 2.191 70 L HA -0.080 4.266 4.340 0.010 0.000 0.212 70 L C 2.756 179.617 176.870 -0.016 0.000 1.103 70 L CA 0.901 55.743 54.840 0.002 0.000 0.769 70 L CB -0.648 41.415 42.059 0.006 0.000 0.908 70 L HN 0.381 nan 8.230 nan 0.000 0.438 71 Q N -0.066 119.726 119.800 -0.013 0.000 2.269 71 Q HA 0.005 4.351 4.340 0.010 0.000 0.201 71 Q C 0.681 176.666 176.000 -0.026 0.000 0.946 71 Q CA 0.465 56.257 55.803 -0.019 0.000 0.877 71 Q CB -0.081 28.650 28.738 -0.012 0.000 0.963 71 Q HN 0.591 nan 8.270 nan 0.000 0.472 72 Q N 1.368 121.154 119.800 -0.023 0.000 2.421 72 Q HA 0.129 4.475 4.340 0.010 0.000 0.255 72 Q C -0.030 175.940 176.000 -0.051 0.000 1.013 72 Q CA -0.102 55.685 55.803 -0.026 0.000 0.895 72 Q CB 0.744 29.475 28.738 -0.011 0.000 1.271 72 Q HN 0.043 nan 8.270 nan 0.000 0.460 73 S N 0.940 116.610 115.700 -0.050 0.000 2.549 73 S HA -0.005 4.471 4.470 0.010 0.000 0.279 73 S C 1.059 175.599 174.600 -0.101 0.000 1.321 73 S CA -0.535 57.621 58.200 -0.073 0.000 1.054 73 S CB 1.094 64.261 63.200 -0.054 0.000 0.899 73 S HN 0.586 nan 8.310 nan 0.000 0.497 74 V N 5.035 124.847 119.914 -0.171 0.000 2.636 74 V HA -0.161 3.965 4.120 0.010 0.000 0.258 74 V C 2.203 178.230 176.094 -0.111 0.000 1.092 74 V CA 2.706 64.852 62.300 -0.256 0.000 1.110 74 V CB -0.935 30.651 31.823 -0.395 0.000 0.685 74 V HN 1.001 nan 8.190 nan 0.000 0.481 75 S N -0.159 115.501 115.700 -0.067 0.000 2.423 75 S HA -0.138 4.338 4.470 0.010 0.000 0.231 75 S C 1.773 176.374 174.600 0.001 0.000 1.014 75 S CA 1.482 59.667 58.200 -0.025 0.000 0.965 75 S CB -0.073 63.111 63.200 -0.026 0.000 0.785 75 S HN 0.799 nan 8.310 nan 0.000 0.495 76 V N -1.344 118.571 119.914 0.001 0.000 3.406 76 V HA 0.443 4.569 4.120 0.010 0.000 0.263 76 V C 1.579 177.700 176.094 0.046 0.000 1.172 76 V CA 0.939 63.249 62.300 0.018 0.000 1.140 76 V CB -0.480 31.349 31.823 0.011 0.000 0.784 76 V HN 0.365 nan 8.190 nan 0.000 0.467 77 A N 0.866 123.733 122.820 0.079 0.000 2.259 77 A HA 0.535 4.861 4.320 0.010 0.000 0.213 77 A C 1.220 178.907 177.584 0.172 0.000 1.209 77 A CA 0.364 52.486 52.037 0.142 0.000 0.910 77 A CB -0.155 18.985 19.000 0.232 0.000 0.946 77 A HN 0.716 nan 8.150 nan 0.000 0.497 78 M N -0.754 118.945 119.600 0.164 0.000 2.226 78 M HA 0.416 4.902 4.480 0.010 0.000 0.324 78 M C -0.484 175.858 176.300 0.070 0.000 1.112 78 M CA 0.456 55.852 55.300 0.161 0.000 1.176 78 M CB 0.069 32.740 32.600 0.118 0.000 1.430 78 M HN -0.064 nan 8.290 nan 0.000 0.462 79 T N 2.247 116.823 114.554 0.036 0.000 2.728 79 T HA 0.222 4.577 4.350 0.010 0.000 0.296 79 T C 0.807 175.495 174.700 -0.019 0.000 0.940 79 T CA -0.477 61.619 62.100 -0.006 0.000 1.013 79 T CB 0.910 69.753 68.868 -0.042 0.000 0.912 79 T HN 0.708 nan 8.240 nan 0.000 0.484 80 K N 2.711 123.102 120.400 -0.014 0.000 2.076 80 K HA 0.075 4.401 4.320 0.010 0.000 0.204 80 K C 0.903 177.485 176.600 -0.030 0.000 1.051 80 K CA 0.528 56.805 56.287 -0.017 0.000 0.949 80 K CB 0.189 32.684 32.500 -0.008 0.000 0.726 80 K HN 0.426 nan 8.250 nan 0.000 0.443 81 N N 1.948 120.628 118.700 -0.035 0.000 2.508 81 N HA 0.038 4.784 4.740 0.010 0.000 0.253 81 N C -1.261 174.200 175.510 -0.082 0.000 1.145 81 N CA 0.039 53.063 53.050 -0.042 0.000 0.973 81 N CB 0.815 39.287 38.487 -0.025 0.000 1.305 81 N HN -0.142 nan 8.380 nan 0.000 0.506 82 V N 3.678 123.541 119.914 -0.085 0.000 2.385 82 V HA 0.140 4.266 4.120 0.010 0.000 0.269 82 V C 0.670 176.695 176.094 -0.114 0.000 1.043 82 V CA -0.625 61.598 62.300 -0.128 0.000 0.906 82 V CB 1.288 33.056 31.823 -0.091 0.000 0.995 82 V HN 0.186 nan 8.190 nan 0.000 0.467 83 V N 6.973 126.783 119.914 -0.173 0.000 2.583 83 V HA 0.430 4.556 4.120 0.010 0.000 0.287 83 V C 0.381 176.454 176.094 -0.036 0.000 1.051 83 V CA -0.341 61.919 62.300 -0.066 0.000 1.010 83 V CB 1.131 32.974 31.823 0.034 0.000 0.988 83 V HN 0.901 nan 8.190 nan 0.000 0.478 84 R N 2.904 123.408 120.500 0.007 0.000 2.892 84 R HA 0.823 5.169 4.340 0.010 0.000 0.265 84 R C -0.546 175.771 176.300 0.029 0.000 1.025 84 R CA -0.470 55.636 56.100 0.010 0.000 0.982 84 R CB 1.592 31.891 30.300 -0.003 0.000 1.185 84 R HN 0.921 nan 8.270 nan 0.000 0.484 85 C N -1.131 118.178 119.300 0.016 0.000 3.028 85 C HA 0.728 5.194 4.460 0.010 0.000 0.338 85 C C -0.727 174.256 174.990 -0.012 0.000 1.366 85 C CA -0.784 58.241 59.018 0.012 0.000 1.610 85 C CB 1.537 29.287 27.740 0.016 0.000 2.063 85 C HN 0.669 nan 8.230 nan 0.000 0.463 86 Q N -1.003 118.795 119.800 -0.003 0.000 2.418 86 Q HA 0.431 4.777 4.340 0.010 0.000 0.276 86 Q C 0.996 176.986 176.000 -0.017 0.000 1.081 86 Q CA -0.588 55.215 55.803 0.000 0.000 0.864 86 Q CB 0.643 29.402 28.738 0.036 0.000 1.384 86 Q HN 0.780 nan 8.270 nan 0.000 0.467 87 H N 0.638 119.708 119.070 -0.000 0.000 2.489 87 H HA -0.071 4.491 4.556 0.010 0.000 0.293 87 H C 0.458 175.775 175.328 -0.017 0.000 1.066 87 H CA 1.514 57.556 56.048 -0.009 0.000 1.305 87 H CB 0.501 30.242 29.762 -0.034 0.000 1.386 87 H HN 0.530 nan 8.280 nan 0.000 0.551 88 N N -0.205 118.539 118.700 0.073 0.000 2.187 88 N HA -0.026 4.720 4.740 0.010 0.000 0.212 88 N C 0.017 175.639 175.510 0.185 0.000 1.152 88 N CA -0.145 52.898 53.050 -0.012 0.000 0.872 88 N CB 0.180 38.585 38.487 -0.137 0.000 1.025 88 N HN -0.169 nan 8.380 nan 0.000 0.514 89 S N 0.965 116.753 115.700 0.147 0.000 2.573 89 S HA 0.199 4.675 4.470 0.010 0.000 0.277 89 S C 0.513 175.203 174.600 0.149 0.000 1.346 89 S CA -0.158 58.116 58.200 0.123 0.000 1.034 89 S CB 0.747 63.980 63.200 0.054 0.000 0.879 89 S HN 0.564 nan 8.310 nan 0.000 0.528 90 T N -0.884 113.669 114.554 -0.003 0.000 2.895 90 T HA 0.342 4.698 4.350 0.010 0.000 0.283 90 T C 1.610 176.209 174.700 -0.168 0.000 1.014 90 T CA -0.246 61.712 62.100 -0.236 0.000 1.037 90 T CB 1.177 69.692 68.868 -0.588 0.000 1.006 90 T HN 0.648 nan 8.240 nan 0.000 0.468 91 T N 0.235 114.670 114.554 -0.197 0.000 2.751 91 T HA -0.219 4.137 4.350 0.010 0.000 0.268 91 T C 1.208 175.852 174.700 -0.093 0.000 1.045 91 T CA 1.791 63.817 62.100 -0.123 0.000 1.142 91 T CB -0.740 68.061 68.868 -0.111 0.000 0.851 91 T HN 0.696 nan 8.240 nan 0.000 0.474 92 D N 1.336 121.673 120.400 -0.104 0.000 2.097 92 D HA -0.074 4.572 4.640 0.010 0.000 0.195 92 D C 2.454 178.735 176.300 -0.032 0.000 0.989 92 D CA 1.343 55.318 54.000 -0.041 0.000 0.827 92 D CB -0.417 40.389 40.800 0.010 0.000 0.966 92 D HN 0.560 nan 8.370 nan 0.000 0.456 93 Q N -0.106 119.672 119.800 -0.035 0.000 2.050 93 Q HA -0.113 4.233 4.340 0.010 0.000 0.202 93 Q C 2.187 178.175 176.000 -0.021 0.000 0.980 93 Q CA 0.571 56.365 55.803 -0.015 0.000 0.840 93 Q CB -0.118 28.619 28.738 -0.002 0.000 0.898 93 Q HN 0.106 nan 8.270 nan 0.000 0.424 94 L N 0.179 121.386 121.223 -0.026 0.000 1.990 94 L HA -0.240 4.106 4.340 0.010 0.000 0.213 94 L C 2.148 178.994 176.870 -0.041 0.000 1.072 94 L CA 1.883 56.711 54.840 -0.020 0.000 0.755 94 L CB -0.586 41.461 42.059 -0.021 0.000 0.889 94 L HN 0.360 nan 8.230 nan 0.000 0.432 95 M N -1.487 118.084 119.600 -0.049 0.000 2.149 95 M HA -0.258 4.228 4.480 0.010 0.000 0.261 95 M C 2.193 178.447 176.300 -0.076 0.000 1.064 95 M CA 1.791 57.054 55.300 -0.062 0.000 1.102 95 M CB -0.371 32.199 32.600 -0.050 0.000 1.369 95 M HN 0.333 nan 8.290 nan 0.000 0.408 96 E N 0.761 120.925 120.200 -0.061 0.000 2.076 96 E HA -0.144 4.212 4.350 0.010 0.000 0.190 96 E C 1.872 178.416 176.600 -0.093 0.000 0.979 96 E CA 0.871 57.233 56.400 -0.064 0.000 0.807 96 E CB 0.033 29.711 29.700 -0.037 0.000 0.761 96 E HN 0.440 nan 8.360 nan 0.000 0.454 97 I N 0.838 121.359 120.570 -0.082 0.000 2.163 97 I HA -0.345 3.831 4.170 0.010 0.000 0.243 97 I C 2.556 178.479 176.117 -0.322 0.000 1.085 97 I CA 1.356 62.589 61.300 -0.112 0.000 1.347 97 I CB -0.127 37.873 38.000 -0.001 0.000 1.044 97 I HN 0.229 nan 8.210 nan 0.000 0.408 98 M N -0.740 118.688 119.600 -0.286 0.000 2.099 98 M HA -0.172 4.314 4.480 0.010 0.000 0.262 98 M C 2.336 178.407 176.300 -0.381 0.000 1.067 98 M CA 1.926 56.980 55.300 -0.410 0.000 1.124 98 M CB -0.783 31.696 32.600 -0.202 0.000 1.353 98 M HN 0.246 nan 8.290 nan 0.000 0.410 99 T N 0.417 114.832 114.554 -0.232 0.000 2.643 99 T HA -0.103 4.252 4.350 0.010 0.000 0.264 99 T C 1.863 176.447 174.700 -0.193 0.000 1.045 99 T CA 1.709 63.702 62.100 -0.177 0.000 1.155 99 T CB -0.944 67.856 68.868 -0.113 0.000 0.863 99 T HN 0.612 nan 8.240 nan 0.000 0.420 100 G N 0.922 109.612 108.800 -0.184 0.000 2.421 100 G HA2 -0.020 3.946 3.960 0.010 0.000 0.216 100 G HA3 -0.020 3.946 3.960 0.010 0.000 0.216 100 G C 1.730 176.530 174.900 -0.167 0.000 1.171 100 G CA 0.873 45.889 45.100 -0.140 0.000 0.775 100 G HN 0.582 nan 8.290 nan 0.000 0.543 101 G N 0.277 108.893 108.800 -0.307 0.000 2.484 101 G HA2 0.037 4.003 3.960 0.010 0.000 0.218 101 G HA3 0.037 4.003 3.960 0.010 0.000 0.218 101 G C 0.870 175.587 174.900 -0.304 0.000 1.130 101 G CA 0.453 45.367 45.100 -0.310 0.000 0.784 101 G HN 0.615 nan 8.290 nan 0.000 0.543 102 R N -1.404 118.854 120.500 -0.403 0.000 3.332 102 R HA -0.190 4.156 4.340 0.010 0.000 0.263 102 R C -0.565 175.684 176.300 -0.086 0.000 1.053 102 R CA 0.968 56.947 56.100 -0.201 0.000 0.705 102 R CB -3.204 27.057 30.300 -0.065 0.000 1.166 102 R HN 0.608 nan 8.270 nan 0.000 0.427 103 F N -3.307 116.633 119.950 -0.017 0.000 2.675 103 F HA 0.667 5.196 4.527 0.002 0.000 0.324 103 F C 0.888 176.662 175.800 -0.044 0.000 1.106 103 F CA -1.722 56.269 58.000 -0.015 0.000 0.970 103 F CB 1.157 40.162 39.000 0.009 0.000 1.385 103 F HN -0.244 nan 8.300 nan 0.000 0.489 104 R N -1.252 119.375 120.500 0.210 0.000 2.509 104 R HA 0.261 4.607 4.340 0.010 0.000 0.297 104 R C -1.141 175.015 176.300 -0.239 0.000 0.951 104 R CA -0.391 55.663 56.100 -0.076 0.000 1.103 104 R CB 0.320 30.491 30.300 -0.215 0.000 1.283 104 R HN 0.732 nan 8.270 nan 0.000 0.534 105 H N -0.349 118.849 119.070 0.214 0.000 2.689 105 H HA 0.320 4.881 4.556 0.009 0.000 0.346 105 H C -1.313 174.086 175.328 0.118 0.000 1.037 105 H CA -0.752 55.360 56.048 0.107 0.000 1.234 105 H CB 2.736 32.519 29.762 0.035 0.000 1.572 105 H HN -0.136 nan 8.280 nan 0.000 0.524 106 V N 3.358 123.385 119.914 0.189 0.000 2.447 106 V HA 0.537 4.663 4.120 0.010 0.000 0.292 106 V C -3.029 173.100 176.094 0.057 0.000 1.021 106 V CA -2.407 59.964 62.300 0.118 0.000 0.850 106 V CB 1.746 33.664 31.823 0.157 0.000 1.005 106 V HN 0.512 nan 8.190 nan 0.000 0.426 107 P HA 0.230 nan 4.420 nan 0.000 0.268 107 P C -0.534 176.755 177.300 -0.018 0.000 1.204 107 P CA 0.135 63.230 63.100 -0.008 0.000 0.768 107 P CB 0.985 32.669 31.700 -0.026 0.000 0.842 108 V N 3.474 123.364 119.914 -0.039 0.000 2.407 108 V HA 0.270 4.396 4.120 0.010 0.000 0.278 108 V C 0.493 176.554 176.094 -0.055 0.000 1.037 108 V CA -0.235 62.020 62.300 -0.075 0.000 0.900 108 V CB 0.947 32.669 31.823 -0.168 0.000 0.983 108 V HN 0.547 nan 8.190 nan 0.000 0.459 109 E N 5.039 125.217 120.200 -0.036 0.000 2.207 109 E HA 0.647 5.003 4.350 0.010 0.000 0.270 109 E C -1.070 175.550 176.600 0.033 0.000 0.927 109 E CA -0.656 55.743 56.400 -0.001 0.000 0.799 109 E CB 2.329 32.030 29.700 0.002 0.000 1.172 109 E HN 0.957 nan 8.360 nan 0.000 0.404 110 E N 2.874 123.109 120.200 0.058 0.000 2.406 110 E HA 0.281 4.637 4.350 0.010 0.000 0.297 110 E C -0.916 175.713 176.600 0.049 0.000 0.917 110 E CA -0.779 55.671 56.400 0.083 0.000 0.795 110 E CB 0.548 30.356 29.700 0.180 0.000 1.285 110 E HN 0.507 nan 8.360 nan 0.000 0.400 111 N N 2.209 120.928 118.700 0.031 0.000 2.780 111 N HA -0.180 4.566 4.740 0.010 0.000 0.248 111 N C 0.844 176.363 175.510 0.014 0.000 1.102 111 N CA 1.824 54.885 53.050 0.018 0.000 0.697 111 N CB -1.367 37.129 38.487 0.014 0.000 1.028 111 N HN 1.406 nan 8.380 nan 0.000 0.554 112 G N -1.000 107.808 108.800 0.015 0.000 2.175 112 G HA2 -0.393 3.573 3.960 0.010 0.000 0.265 112 G HA3 -0.393 3.573 3.960 0.010 0.000 0.265 112 G C 0.208 175.113 174.900 0.008 0.000 0.979 112 G CA 0.837 45.942 45.100 0.009 0.000 0.663 112 G HN 0.622 nan 8.290 nan 0.000 0.533 113 R N -0.612 119.896 120.500 0.014 0.000 2.540 113 R HA 0.605 4.951 4.340 0.010 0.000 0.287 113 R C -0.051 176.257 176.300 0.013 0.000 0.980 113 R CA -1.009 55.100 56.100 0.014 0.000 0.966 113 R CB 0.905 31.218 30.300 0.022 0.000 1.106 113 R HN 0.221 nan 8.270 nan 0.000 0.480 114 L N 2.807 124.033 121.223 0.006 0.000 2.313 114 L HA 0.292 4.638 4.340 0.010 0.000 0.282 114 L C 0.013 176.888 176.870 0.010 0.000 1.092 114 L CA 0.853 55.694 54.840 0.000 0.000 0.831 114 L CB 1.331 43.385 42.059 -0.008 0.000 1.159 114 L HN 0.821 nan 8.230 nan 0.000 0.442 115 A N 3.410 126.234 122.820 0.008 0.000 2.600 115 A HA 0.768 5.094 4.320 0.010 0.000 0.252 115 A C 0.507 178.093 177.584 0.004 0.000 1.200 115 A CA 0.398 52.453 52.037 0.031 0.000 0.981 115 A CB -0.157 18.904 19.000 0.102 0.000 1.207 115 A HN 1.132 nan 8.150 nan 0.000 0.577 116 G N -0.872 107.915 108.800 -0.022 0.000 2.343 116 G HA2 0.425 4.391 3.960 0.010 0.000 0.289 116 G HA3 0.425 4.391 3.960 0.010 0.000 0.289 116 G C -1.804 173.082 174.900 -0.024 0.000 1.295 116 G CA -0.043 45.044 45.100 -0.022 0.000 0.869 116 G HN 0.700 nan 8.290 nan 0.000 0.522 117 I N -0.131 120.434 120.570 -0.008 0.000 2.644 117 I HA 0.576 4.752 4.170 0.010 0.000 0.291 117 I C -1.233 174.904 176.117 0.034 0.000 1.180 117 I CA -1.153 60.156 61.300 0.014 0.000 1.040 117 I CB 1.673 39.685 38.000 0.020 0.000 1.255 117 I HN 0.421 nan 8.210 nan 0.000 0.422 118 I N 5.911 126.509 120.570 0.046 0.000 2.404 118 I HA 0.408 4.584 4.170 0.010 0.000 0.293 118 I C 0.164 176.323 176.117 0.071 0.000 0.992 118 I CA -0.242 61.084 61.300 0.044 0.000 1.149 118 I CB 1.649 39.660 38.000 0.017 0.000 1.315 118 I HN 0.601 nan 8.210 nan 0.000 0.446 119 S N 5.794 121.520 115.700 0.043 0.000 2.568 119 S HA 0.472 4.948 4.470 0.010 0.000 0.302 119 S C 1.188 175.739 174.600 -0.082 0.000 1.082 119 S CA -0.695 57.478 58.200 -0.044 0.000 1.009 119 S CB 1.729 64.924 63.200 -0.009 0.000 1.069 119 S HN 0.618 nan 8.310 nan 0.000 0.500 120 I N 2.171 122.651 120.570 -0.150 0.000 2.300 120 I HA -0.146 4.030 4.170 0.010 0.000 0.252 120 I C 1.977 178.054 176.117 -0.068 0.000 1.119 120 I CA 2.111 63.349 61.300 -0.104 0.000 1.384 120 I CB -0.610 37.316 38.000 -0.123 0.000 1.062 120 I HN 0.940 nan 8.210 nan 0.000 0.426 121 G N -0.418 108.346 108.800 -0.060 0.000 2.430 121 G HA2 -0.180 3.786 3.960 0.010 0.000 0.216 121 G HA3 -0.180 3.786 3.960 0.010 0.000 0.216 121 G C 1.232 176.122 174.900 -0.017 0.000 1.146 121 G CA 0.582 45.663 45.100 -0.031 0.000 0.793 121 G HN 0.345 nan 8.290 nan 0.000 0.537 122 D N 0.803 121.195 120.400 -0.013 0.000 2.078 122 D HA -0.118 4.528 4.640 0.010 0.000 0.193 122 D C 2.811 179.105 176.300 -0.011 0.000 0.990 122 D CA 0.988 54.986 54.000 -0.004 0.000 0.827 122 D CB -0.664 40.139 40.800 0.005 0.000 0.975 122 D HN 0.123 nan 8.370 nan 0.000 0.451 123 V N 1.279 121.181 119.914 -0.020 0.000 2.250 123 V HA -0.274 3.852 4.120 0.010 0.000 0.250 123 V C 2.752 178.832 176.094 -0.024 0.000 1.060 123 V CA 1.493 63.777 62.300 -0.026 0.000 1.030 123 V CB -0.616 31.186 31.823 -0.036 0.000 0.643 123 V HN 0.045 nan 8.190 nan 0.000 0.445 124 V N -0.143 119.756 119.914 -0.025 0.000 2.261 124 V HA -0.318 3.808 4.120 0.010 0.000 0.246 124 V C 2.408 178.494 176.094 -0.013 0.000 1.047 124 V CA 2.496 64.783 62.300 -0.021 0.000 1.015 124 V CB -0.761 31.049 31.823 -0.022 0.000 0.642 124 V HN 0.636 nan 8.190 nan 0.000 0.446 125 K N 0.693 121.088 120.400 -0.009 0.000 2.074 125 K HA -0.247 4.079 4.320 0.010 0.000 0.209 125 K C 2.101 178.700 176.600 -0.002 0.000 1.048 125 K CA 1.908 58.193 56.287 -0.003 0.000 0.926 125 K CB -0.450 32.050 32.500 0.000 0.000 0.713 125 K HN 0.411 nan 8.250 nan 0.000 0.444 126 A N 1.333 124.151 122.820 -0.004 0.000 1.940 126 A HA -0.128 4.198 4.320 0.010 0.000 0.219 126 A C 1.899 179.481 177.584 -0.004 0.000 1.176 126 A CA 1.313 53.348 52.037 -0.003 0.000 0.631 126 A CB -0.396 18.599 19.000 -0.009 0.000 0.814 126 A HN 0.269 nan 8.150 nan 0.000 0.446 127 R N -0.554 119.941 120.500 -0.008 0.000 2.313 127 R HA 0.066 4.412 4.340 0.010 0.000 0.199 127 R C 1.389 177.689 176.300 -0.001 0.000 0.958 127 R CA 1.101 57.198 56.100 -0.005 0.000 1.047 127 R CB -0.452 29.842 30.300 -0.010 0.000 0.955 127 R HN 0.842 nan 8.270 nan 0.000 0.481 128 I N -4.407 116.162 120.570 -0.000 0.000 3.523 128 I HA 0.308 4.484 4.170 0.010 0.000 0.244 128 I C 1.667 177.787 176.117 0.005 0.000 1.110 128 I CA 0.491 61.792 61.300 0.002 0.000 1.517 128 I CB -1.127 36.873 38.000 0.000 0.000 1.505 128 I HN -0.151 nan 8.210 nan 0.000 0.460 129 G N 1.197 110.000 108.800 0.005 0.000 3.614 129 G HA2 0.202 4.167 3.960 0.010 0.000 0.195 129 G HA3 0.202 4.167 3.960 0.010 0.000 0.195 129 G C 0.459 175.364 174.900 0.009 0.000 1.175 129 G CA 1.677 46.781 45.100 0.007 0.000 1.026 129 G HN 1.203 nan 8.290 nan 0.000 0.595 130 E N 0.000 120.205 120.200 0.009 0.000 2.725 130 E HA 0.000 4.356 4.350 0.010 0.000 0.291 130 E CA 0.000 56.406 56.400 0.010 0.000 0.976 130 E CB 0.000 29.706 29.700 0.011 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440