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 1vq8_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 I N -1.510 118.947 120.570 -0.188 0.000 3.244 2 I HA 0.874 5.044 4.170 0.000 0.000 0.314 2 I C 0.037 176.004 176.117 -0.249 0.000 1.043 2 I CA -0.681 60.462 61.300 -0.261 0.000 1.099 2 I CB 1.788 39.522 38.000 -0.444 0.000 1.449 2 I HN 0.377 nan 8.210 nan 0.000 0.625 3 S N -0.005 115.544 115.700 -0.252 0.000 2.599 3 S HA 0.490 4.960 4.470 0.000 0.000 0.287 3 S C -1.161 173.299 174.600 -0.233 0.000 1.105 3 S CA -0.433 57.641 58.200 -0.209 0.000 0.899 3 S CB 1.238 64.392 63.200 -0.078 0.000 1.100 3 S HN 0.458 nan 8.310 nan 0.000 0.482 4 Y N 2.101 122.387 120.300 -0.022 0.000 2.729 4 Y HA -0.022 4.528 4.550 0.000 0.000 0.331 4 Y C 1.910 177.802 175.900 -0.013 0.000 1.208 4 Y CA 0.210 58.316 58.100 0.009 0.000 1.521 4 Y CB 0.197 38.667 38.460 0.017 0.000 1.233 4 Y HN 0.753 nan 8.280 nan 0.000 0.539 5 S N 0.640 116.404 115.700 0.107 0.000 2.593 5 S HA 0.251 4.721 4.470 0.000 0.000 0.217 5 S C 0.112 174.692 174.600 -0.032 0.000 0.966 5 S CA -0.231 57.995 58.200 0.043 0.000 0.914 5 S CB -0.242 63.014 63.200 0.094 0.000 0.776 5 S HN 0.274 nan 8.310 nan 0.000 0.523 6 V N 1.427 121.297 119.914 -0.072 0.000 2.789 6 V HA 0.368 4.488 4.120 0.000 0.000 0.311 6 V C -0.257 175.798 176.094 -0.065 0.000 1.073 6 V CA -1.109 61.096 62.300 -0.159 0.000 0.921 6 V CB 2.107 33.667 31.823 -0.437 0.000 1.009 6 V HN 0.308 nan 8.190 nan 0.000 0.426 7 E N 1.886 122.050 120.200 -0.060 0.000 2.408 7 E HA 0.564 4.914 4.350 0.000 0.000 0.259 7 E C -0.207 176.357 176.600 -0.059 0.000 1.110 7 E CA -0.034 56.341 56.400 -0.042 0.000 0.929 7 E CB 1.101 30.781 29.700 -0.033 0.000 0.971 7 E HN 0.864 nan 8.360 nan 0.000 0.438 8 A N 2.335 125.118 122.820 -0.063 0.000 2.465 8 A HA 0.154 4.474 4.320 0.000 0.000 0.292 8 A C -1.324 176.227 177.584 -0.056 0.000 1.041 8 A CA -0.798 51.193 52.037 -0.076 0.000 0.718 8 A CB 1.407 20.327 19.000 -0.133 0.000 1.266 8 A HN 0.577 nan 8.150 nan 0.000 0.403 9 D N 4.785 125.163 120.400 -0.036 0.000 2.336 9 D HA 0.203 4.843 4.640 0.000 0.000 0.249 9 D C -1.172 175.131 176.300 0.005 0.000 1.213 9 D CA -1.533 52.461 54.000 -0.011 0.000 0.870 9 D CB 1.336 42.137 40.800 0.002 0.000 1.076 9 D HN 0.257 nan 8.370 nan 0.000 0.483 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 0.499 177.872 177.300 0.121 0.000 1.146 10 P CA 0.812 63.938 63.100 0.043 0.000 0.813 10 P CB 0.504 32.219 31.700 0.025 0.000 0.778 11 D N -0.443 120.018 120.400 0.102 0.000 2.348 11 D HA -0.044 4.596 4.640 0.000 0.000 0.216 11 D C 1.307 177.776 176.300 0.282 0.000 0.970 11 D CA 1.472 55.553 54.000 0.136 0.000 0.889 11 D CB -0.319 40.519 40.800 0.065 0.000 0.912 11 D HN 0.351 nan 8.370 nan 0.000 0.524 12 T N -3.960 110.743 114.554 0.248 0.000 3.541 12 T HA 0.273 4.623 4.350 0.000 0.000 0.309 12 T C 0.123 174.758 174.700 -0.109 0.000 0.973 12 T CA -0.505 61.720 62.100 0.208 0.000 0.993 12 T CB 0.422 69.350 68.868 0.099 0.000 1.206 12 T HN -0.236 nan 8.240 nan 0.000 0.489 13 T N 1.395 115.881 114.554 -0.114 0.000 2.923 13 T HA 0.779 5.129 4.350 0.000 0.000 0.311 13 T C -1.599 172.978 174.700 -0.206 0.000 1.183 13 T CA -0.319 61.640 62.100 -0.235 0.000 1.020 13 T CB 1.803 70.600 68.868 -0.117 0.000 1.165 13 T HN 0.620 nan 8.240 nan 0.000 0.482 14 A N 2.847 125.527 122.820 -0.234 0.000 2.435 14 A HA 0.897 5.217 4.320 0.000 0.000 0.304 14 A C -0.947 176.576 177.584 -0.102 0.000 1.064 14 A CA -0.776 51.191 52.037 -0.118 0.000 0.727 14 A CB 1.367 20.300 19.000 -0.111 0.000 1.284 14 A HN 0.727 nan 8.150 nan 0.000 0.415 15 K N -0.063 120.290 120.400 -0.078 0.000 2.395 15 K HA 0.898 5.218 4.320 0.000 0.000 0.245 15 K C -0.735 175.907 176.600 0.069 0.000 1.017 15 K CA -0.613 55.630 56.287 -0.073 0.000 0.852 15 K CB 2.633 34.916 32.500 -0.362 0.000 1.311 15 K HN 1.166 nan 8.250 nan 0.000 0.452 16 A N 1.203 124.140 122.820 0.194 0.000 2.599 16 A HA 0.706 5.026 4.320 0.000 0.000 0.294 16 A C -1.663 176.023 177.584 0.170 0.000 1.055 16 A CA -0.721 51.413 52.037 0.160 0.000 0.683 16 A CB 1.428 20.474 19.000 0.076 0.000 1.278 16 A HN 0.584 nan 8.150 nan 0.000 0.412 17 M N 1.294 120.935 119.600 0.068 0.000 2.520 17 M HA 0.507 4.987 4.480 0.000 0.000 0.283 17 M C -1.620 174.645 176.300 -0.059 0.000 1.237 17 M CA -0.373 54.911 55.300 -0.027 0.000 0.885 17 M CB 2.323 34.867 32.600 -0.093 0.000 1.727 17 M HN 0.634 nan 8.290 nan 0.000 0.468 18 L N 2.054 123.218 121.223 -0.098 0.000 2.334 18 L HA 0.677 5.017 4.340 0.000 0.000 0.273 18 L C -0.552 176.270 176.870 -0.080 0.000 1.013 18 L CA -1.045 53.736 54.840 -0.097 0.000 0.816 18 L CB 1.626 43.593 42.059 -0.152 0.000 1.278 18 L HN 0.566 nan 8.230 nan 0.000 0.431 19 R N 1.772 122.236 120.500 -0.060 0.000 2.561 19 R HA 0.258 4.598 4.340 0.000 0.000 0.297 19 R C -0.392 175.882 176.300 -0.042 0.000 0.969 19 R CA -0.739 55.328 56.100 -0.055 0.000 0.879 19 R CB 1.649 31.919 30.300 -0.049 0.000 1.178 19 R HN 0.646 nan 8.270 nan 0.000 0.445 20 E N 1.258 121.432 120.200 -0.043 0.000 2.365 20 E HA -0.245 4.105 4.350 0.000 0.000 0.237 20 E C -0.372 176.214 176.600 -0.023 0.000 1.238 20 E CA 0.742 57.120 56.400 -0.036 0.000 0.718 20 E CB -0.407 29.274 29.700 -0.033 0.000 1.218 20 E HN 0.180 nan 8.360 nan 0.000 0.387 21 R N 0.978 121.468 120.500 -0.018 0.000 2.401 21 R HA 0.083 4.423 4.340 0.000 0.000 0.299 21 R C 0.419 176.725 176.300 0.009 0.000 1.064 21 R CA 0.293 56.392 56.100 -0.002 0.000 1.000 21 R CB 0.367 30.667 30.300 0.001 0.000 0.973 21 R HN 0.311 nan 8.270 nan 0.000 0.438 22 Q N 4.432 124.239 119.800 0.012 0.000 2.553 22 Q HA 0.254 4.594 4.340 0.000 0.000 0.221 22 Q C 0.115 176.130 176.000 0.025 0.000 1.219 22 Q CA 0.108 55.917 55.803 0.010 0.000 0.955 22 Q CB 0.369 29.112 28.738 0.008 0.000 1.399 22 Q HN 0.479 nan 8.270 nan 0.000 0.551 23 M N -1.938 117.682 119.600 0.033 0.000 2.721 23 M HA 0.442 4.922 4.480 0.000 0.000 0.271 23 M C -0.602 175.714 176.300 0.025 0.000 1.259 23 M CA -1.070 54.259 55.300 0.048 0.000 0.835 23 M CB 1.694 34.353 32.600 0.099 0.000 1.689 23 M HN 0.062 nan 8.290 nan 0.000 0.470 24 S N 0.773 116.455 115.700 -0.031 0.000 2.546 24 S HA 0.066 4.536 4.470 0.000 0.000 0.290 24 S C 0.341 174.920 174.600 -0.035 0.000 1.262 24 S CA -0.222 57.871 58.200 -0.177 0.000 1.083 24 S CB -0.150 62.655 63.200 -0.659 0.000 0.859 24 S HN 0.640 nan 8.310 nan 0.000 0.495 25 F N 5.775 125.620 119.950 -0.176 0.000 2.206 25 F HA 0.109 4.636 4.527 0.000 0.000 0.298 25 F C 1.805 177.503 175.800 -0.169 0.000 1.090 25 F CA 1.401 59.326 58.000 -0.125 0.000 1.323 25 F CB -0.319 38.604 39.000 -0.129 0.000 1.028 25 F HN 0.664 nan 8.300 nan 0.000 0.492 26 K N -0.665 119.463 120.400 -0.454 0.000 2.097 26 K HA -0.162 4.158 4.320 0.000 0.000 0.205 26 K C 1.945 178.312 176.600 -0.388 0.000 1.050 26 K CA 1.814 57.716 56.287 -0.642 0.000 0.938 26 K CB -0.518 31.504 32.500 -0.797 0.000 0.718 26 K HN 0.488 nan 8.250 nan 0.000 0.442 27 H N -0.395 118.482 119.070 -0.322 0.000 2.423 27 H HA 0.000 4.556 4.556 0.000 0.000 0.297 27 H C 2.174 177.374 175.328 -0.212 0.000 1.075 27 H CA 0.629 56.521 56.048 -0.260 0.000 1.342 27 H CB 0.314 30.047 29.762 -0.049 0.000 1.395 27 H HN 0.089 nan 8.280 nan 0.000 0.530 28 S N 0.647 116.337 115.700 -0.016 0.000 2.368 28 S HA -0.114 4.356 4.470 0.000 0.000 0.224 28 S C 1.884 176.425 174.600 -0.098 0.000 1.029 28 S CA 1.021 59.257 58.200 0.059 0.000 0.988 28 S CB 0.004 63.363 63.200 0.265 0.000 0.838 28 S HN 0.403 nan 8.310 nan 0.000 0.462 29 K N 1.605 121.829 120.400 -0.295 0.000 2.057 29 K HA -0.024 4.296 4.320 0.000 0.000 0.207 29 K C 2.407 178.869 176.600 -0.230 0.000 1.049 29 K CA 1.224 57.333 56.287 -0.296 0.000 0.931 29 K CB -0.340 31.918 32.500 -0.404 0.000 0.714 29 K HN 0.330 nan 8.250 nan 0.000 0.440 30 A N 1.632 124.300 122.820 -0.254 0.000 1.877 30 A HA -0.148 4.172 4.320 0.000 0.000 0.216 30 A C 2.165 179.647 177.584 -0.170 0.000 1.186 30 A CA 1.331 53.237 52.037 -0.218 0.000 0.620 30 A CB -0.579 18.240 19.000 -0.302 0.000 0.822 30 A HN 0.169 nan 8.150 nan 0.000 0.443 31 I N -0.431 119.995 120.570 -0.239 0.000 2.202 31 I HA -0.235 3.935 4.170 0.000 0.000 0.242 31 I C 3.003 178.908 176.117 -0.353 0.000 1.091 31 I CA 0.893 61.986 61.300 -0.345 0.000 1.368 31 I CB -0.431 37.130 38.000 -0.731 0.000 1.058 31 I HN 0.364 nan 8.210 nan 0.000 0.410 32 A N 1.202 123.839 122.820 -0.305 0.000 1.851 32 A HA -0.299 4.021 4.320 0.000 0.000 0.216 32 A C 2.433 179.955 177.584 -0.105 0.000 1.195 32 A CA 2.231 54.220 52.037 -0.081 0.000 0.622 32 A CB -0.881 18.143 19.000 0.039 0.000 0.831 32 A HN 0.390 nan 8.150 nan 0.000 0.444 33 R N -0.445 119.979 120.500 -0.128 0.000 2.134 33 R HA -0.278 4.062 4.340 0.000 0.000 0.248 33 R C 2.061 178.278 176.300 -0.139 0.000 1.143 33 R CA 2.320 58.341 56.100 -0.130 0.000 0.957 33 R CB -0.311 29.896 30.300 -0.155 0.000 0.867 33 R HN 0.529 nan 8.270 nan 0.000 0.441 34 E N 0.767 120.873 120.200 -0.155 0.000 2.107 34 E HA -0.124 4.226 4.350 0.000 0.000 0.191 34 E C 1.853 178.293 176.600 -0.266 0.000 0.982 34 E CA 1.620 57.898 56.400 -0.204 0.000 0.809 34 E CB -0.163 29.433 29.700 -0.173 0.000 0.756 34 E HN 0.694 nan 8.360 nan 0.000 0.459 35 I N -2.150 118.303 120.570 -0.196 0.000 3.728 35 I HA 0.157 4.327 4.170 0.000 0.000 0.307 35 I C 0.896 176.962 176.117 -0.087 0.000 1.276 35 I CA -0.246 60.960 61.300 -0.156 0.000 1.285 35 I CB -0.133 37.837 38.000 -0.049 0.000 1.038 35 I HN -0.168 nan 8.210 nan 0.000 0.445 36 K N 2.323 122.678 120.400 -0.075 0.000 2.489 36 K HA 0.185 4.505 4.320 0.000 0.000 0.278 36 K C 1.191 177.763 176.600 -0.048 0.000 1.000 36 K CA 1.283 57.544 56.287 -0.044 0.000 1.012 36 K CB 0.291 32.766 32.500 -0.041 0.000 0.903 36 K HN 0.527 nan 8.250 nan 0.000 0.485 37 G N 3.089 111.874 108.800 -0.025 0.000 2.268 37 G HA2 -0.279 3.681 3.960 0.000 0.000 0.240 37 G HA3 -0.279 3.681 3.960 0.000 0.000 0.240 37 G C 0.023 174.904 174.900 -0.032 0.000 1.010 37 G CA 0.304 45.388 45.100 -0.027 0.000 0.618 37 G HN 0.618 nan 8.290 nan 0.000 0.516 38 K N 0.722 121.096 120.400 -0.043 0.000 2.132 38 K HA 0.502 4.822 4.320 0.000 0.000 0.240 38 K C 0.347 176.939 176.600 -0.014 0.000 1.036 38 K CA 0.292 56.556 56.287 -0.038 0.000 0.888 38 K CB 0.256 32.722 32.500 -0.057 0.000 1.071 38 K HN 0.134 nan 8.250 nan 0.000 0.502 39 T N 0.715 115.267 114.554 -0.005 0.000 2.909 39 T HA 0.178 4.528 4.350 0.000 0.000 0.286 39 T C 1.296 176.008 174.700 0.019 0.000 1.002 39 T CA -0.233 61.870 62.100 0.005 0.000 1.074 39 T CB 1.620 70.493 68.868 0.008 0.000 0.984 39 T HN 0.659 nan 8.240 nan 0.000 0.495 40 A N 2.943 125.776 122.820 0.022 0.000 1.881 40 A HA -0.103 4.217 4.320 0.000 0.000 0.219 40 A C 2.497 180.110 177.584 0.049 0.000 1.215 40 A CA 2.456 54.516 52.037 0.038 0.000 0.648 40 A CB -1.594 17.425 19.000 0.032 0.000 0.832 40 A HN 0.974 nan 8.150 nan 0.000 0.455 41 G N -0.784 108.041 108.800 0.042 0.000 2.469 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 41 G C 1.415 176.348 174.900 0.054 0.000 1.136 41 G CA 1.192 46.319 45.100 0.046 0.000 0.759 41 G HN 0.727 nan 8.290 nan 0.000 0.562 42 E N 0.539 120.768 120.200 0.049 0.000 2.072 42 E HA 0.026 4.376 4.350 0.000 0.000 0.191 42 E C 2.989 179.646 176.600 0.094 0.000 0.985 42 E CA 0.634 57.068 56.400 0.057 0.000 0.801 42 E CB -0.223 29.493 29.700 0.027 0.000 0.750 42 E HN 0.403 nan 8.360 nan 0.000 0.452 43 A N 1.290 124.160 122.820 0.083 0.000 1.873 43 A HA -0.196 4.124 4.320 0.000 0.000 0.218 43 A C 2.568 180.252 177.584 0.167 0.000 1.193 43 A CA 1.591 53.702 52.037 0.125 0.000 0.629 43 A CB -0.939 18.120 19.000 0.100 0.000 0.826 43 A HN 0.121 nan 8.150 nan 0.000 0.447 44 V N 0.761 120.746 119.914 0.118 0.000 2.255 44 V HA -0.284 3.836 4.120 0.000 0.000 0.247 44 V C 2.222 178.371 176.094 0.091 0.000 1.051 44 V CA 2.375 64.735 62.300 0.100 0.000 1.018 44 V CB -0.899 30.969 31.823 0.075 0.000 0.641 44 V HN 0.529 nan 8.190 nan 0.000 0.445 45 D N -1.203 119.252 120.400 0.092 0.000 2.149 45 D HA -0.206 4.434 4.640 0.000 0.000 0.198 45 D C 1.940 178.298 176.300 0.097 0.000 0.990 45 D CA 1.616 55.663 54.000 0.079 0.000 0.839 45 D CB -0.250 40.596 40.800 0.076 0.000 0.948 45 D HN 0.608 nan 8.370 nan 0.000 0.460 46 Y N 1.476 121.786 120.300 0.017 0.000 2.163 46 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 46 Y C 2.192 178.101 175.900 0.015 0.000 1.136 46 Y CA 1.239 59.346 58.100 0.012 0.000 1.147 46 Y CB -0.407 38.053 38.460 0.001 0.000 0.987 46 Y HN -0.110 nan 8.280 nan 0.000 0.509 47 L N -0.034 121.176 121.223 -0.022 0.000 2.201 47 L HA -0.141 4.199 4.340 0.000 0.000 0.212 47 L C 2.152 178.966 176.870 -0.094 0.000 1.105 47 L CA 1.301 56.079 54.840 -0.104 0.000 0.775 47 L CB -0.468 41.622 42.059 0.051 0.000 0.913 47 L HN 0.301 nan 8.230 nan 0.000 0.440 48 E N 0.374 120.546 120.200 -0.047 0.000 2.152 48 E HA -0.124 4.226 4.350 0.000 0.000 0.192 48 E C 2.305 178.864 176.600 -0.067 0.000 0.983 48 E CA 0.959 57.339 56.400 -0.033 0.000 0.818 48 E CB -0.034 29.663 29.700 -0.004 0.000 0.758 48 E HN 0.479 nan 8.360 nan 0.000 0.467 49 A N 1.012 123.769 122.820 -0.105 0.000 1.968 49 A HA -0.074 4.246 4.320 0.000 0.000 0.217 49 A C 2.440 179.942 177.584 -0.137 0.000 1.169 49 A CA 0.692 52.664 52.037 -0.109 0.000 0.638 49 A CB -0.343 18.598 19.000 -0.098 0.000 0.812 49 A HN 0.075 nan 8.150 nan 0.000 0.446 50 V N 0.340 120.116 119.914 -0.230 0.000 2.270 50 V HA -0.245 3.875 4.120 0.000 0.000 0.245 50 V C 2.384 178.458 176.094 -0.033 0.000 1.043 50 V CA 1.995 64.210 62.300 -0.142 0.000 1.014 50 V CB -0.659 31.001 31.823 -0.272 0.000 0.645 50 V HN 0.579 nan 8.190 nan 0.000 0.447 51 I N -0.025 120.510 120.570 -0.058 0.000 2.335 51 I HA -0.225 3.945 4.170 0.000 0.000 0.251 51 I C 2.441 178.522 176.117 -0.060 0.000 1.129 51 I CA 1.381 62.660 61.300 -0.034 0.000 1.402 51 I CB -0.251 37.737 38.000 -0.020 0.000 1.069 51 I HN 0.315 nan 8.210 nan 0.000 0.424 52 E N 0.588 120.743 120.200 -0.075 0.000 2.371 52 E HA 0.017 4.367 4.350 0.000 0.000 0.194 52 E C 1.493 178.004 176.600 -0.149 0.000 1.012 52 E CA 0.780 57.127 56.400 -0.088 0.000 0.860 52 E CB 0.064 29.724 29.700 -0.067 0.000 0.811 52 E HN 0.437 nan 8.360 nan 0.000 0.502 53 G N 0.403 109.084 108.800 -0.198 0.000 2.175 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 53 G C 0.617 175.346 174.900 -0.284 0.000 0.982 53 G CA 0.444 45.282 45.100 -0.437 0.000 0.641 53 G HN 0.313 nan 8.290 nan 0.000 0.527 54 D N -0.387 119.952 120.400 -0.101 0.000 2.333 54 D HA 0.184 4.824 4.640 0.000 0.000 0.208 54 D C 0.997 177.328 176.300 0.051 0.000 0.984 54 D CA 0.961 54.945 54.000 -0.028 0.000 0.873 54 D CB 0.473 41.255 40.800 -0.030 0.000 0.935 54 D HN 0.461 nan 8.370 nan 0.000 0.521 55 Q N 0.622 120.470 119.800 0.080 0.000 2.274 55 Q HA 0.313 4.653 4.340 0.000 0.000 0.268 55 Q C -2.722 173.329 176.000 0.085 0.000 1.015 55 Q CA -1.957 53.884 55.803 0.063 0.000 0.775 55 Q CB 3.258 31.945 28.738 -0.085 0.000 1.256 55 Q HN -0.092 nan 8.270 nan 0.000 0.442 56 P HA 0.237 nan 4.420 nan 0.000 0.279 56 P C -0.881 176.327 177.300 -0.153 0.000 1.252 56 P CA -0.444 62.453 63.100 -0.338 0.000 0.811 56 P CB 1.344 32.814 31.700 -0.383 0.000 1.035 57 V N 3.587 123.364 119.914 -0.229 0.000 2.347 57 V HA 0.239 4.359 4.120 0.000 0.000 0.280 57 V C -2.144 173.996 176.094 0.077 0.000 1.021 57 V CA -2.134 60.188 62.300 0.038 0.000 0.847 57 V CB 0.993 32.883 31.823 0.111 0.000 0.990 57 V HN 0.508 nan 8.190 nan 0.000 0.444 58 P HA 0.046 nan 4.420 nan 0.000 0.261 58 P C -0.617 176.899 177.300 0.359 0.000 1.183 58 P CA 0.588 63.803 63.100 0.192 0.000 0.761 58 P CB -0.011 31.735 31.700 0.076 0.000 0.785 59 F N 3.684 123.685 119.950 0.085 0.000 2.291 59 F HA 0.225 4.752 4.527 0.000 0.000 0.368 59 F C 1.435 177.315 175.800 0.133 0.000 1.085 59 F CA -0.509 57.534 58.000 0.070 0.000 1.165 59 F CB 0.873 39.937 39.000 0.107 0.000 1.429 59 F HN 0.244 nan 8.300 nan 0.000 0.503 60 K N 1.488 121.826 120.400 -0.102 0.000 2.323 60 K HA -0.039 4.281 4.320 0.000 0.000 0.197 60 K C 1.477 177.930 176.600 -0.245 0.000 1.043 60 K CA 0.383 56.366 56.287 -0.508 0.000 0.997 60 K CB 0.440 32.318 32.500 -1.036 0.000 0.807 60 K HN 0.569 nan 8.250 nan 0.000 0.497 61 Q N -0.089 119.566 119.800 -0.242 0.000 2.581 61 Q HA 0.027 4.367 4.340 0.000 0.000 0.222 61 Q C 0.288 176.080 176.000 -0.347 0.000 0.904 61 Q CA 0.108 55.706 55.803 -0.342 0.000 0.923 61 Q CB 0.695 29.098 28.738 -0.558 0.000 1.117 61 Q HN 0.283 nan 8.270 nan 0.000 0.618 62 H N 2.276 121.295 119.070 -0.085 0.000 2.680 62 H HA 0.126 4.682 4.556 0.000 0.000 0.224 62 H C -0.352 175.027 175.328 0.085 0.000 1.866 62 H CA 0.104 56.119 56.048 -0.055 0.000 1.302 62 H CB -0.147 29.507 29.762 -0.180 0.000 1.709 62 H HN 0.443 nan 8.280 nan 0.000 0.537 63 N N -0.469 118.361 118.700 0.216 0.000 2.204 63 N HA -0.075 4.665 4.740 0.000 0.000 0.219 63 N C -0.028 175.613 175.510 0.217 0.000 1.151 63 N CA -0.359 52.873 53.050 0.303 0.000 0.867 63 N CB 0.109 38.816 38.487 0.365 0.000 1.043 63 N HN 0.063 nan 8.380 nan 0.000 0.516 64 S N -0.563 115.237 115.700 0.168 0.000 2.525 64 S HA 0.451 4.921 4.470 0.000 0.000 0.285 64 S C 1.432 176.099 174.600 0.110 0.000 1.283 64 S CA 0.121 58.392 58.200 0.120 0.000 1.072 64 S CB 0.442 63.698 63.200 0.095 0.000 0.867 64 S HN 0.678 nan 8.310 nan 0.000 0.492 65 G N 1.669 110.517 108.800 0.080 0.000 2.234 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 65 G C 0.124 175.056 174.900 0.053 0.000 0.987 65 G CA -0.026 45.107 45.100 0.055 0.000 0.625 65 G HN 1.162 nan 8.290 nan 0.000 0.532 66 V N 1.836 121.805 119.914 0.092 0.000 2.572 66 V HA 0.518 4.638 4.120 0.000 0.000 0.291 66 V C 1.496 177.613 176.094 0.038 0.000 1.039 66 V CA 0.254 62.597 62.300 0.073 0.000 1.055 66 V CB 1.016 32.915 31.823 0.128 0.000 0.969 66 V HN 0.745 nan 8.190 nan 0.000 0.482 67 G N 3.089 111.882 108.800 -0.011 0.000 2.467 67 G HA2 0.287 4.247 3.960 0.000 0.000 0.257 67 G HA3 0.287 4.247 3.960 0.000 0.000 0.257 67 G C -0.221 174.704 174.900 0.043 0.000 1.227 67 G CA -0.408 44.665 45.100 -0.044 0.000 0.835 67 G HN 0.847 nan 8.290 nan 0.000 0.556 68 H N 0.516 119.534 119.070 -0.087 0.000 2.757 68 H HA 0.228 4.784 4.556 0.000 0.000 0.370 68 H C -0.098 175.181 175.328 -0.083 0.000 1.172 68 H CA -0.146 55.838 56.048 -0.106 0.000 1.426 68 H CB 0.880 30.574 29.762 -0.114 0.000 1.438 68 H HN 0.111 nan 8.280 nan 0.000 0.612 69 K N 1.231 121.654 120.400 0.038 0.000 2.471 69 K HA 0.093 4.413 4.320 0.000 0.000 0.252 69 K C 0.675 177.278 176.600 0.005 0.000 0.938 69 K CA -0.374 55.918 56.287 0.008 0.000 0.796 69 K CB 2.076 34.545 32.500 -0.051 0.000 1.161 69 K HN 0.738 nan 8.250 nan 0.000 0.425 70 S N 2.081 117.793 115.700 0.020 0.000 2.383 70 S HA -0.161 4.309 4.470 0.000 0.000 0.229 70 S C 1.238 175.846 174.600 0.013 0.000 1.030 70 S CA 1.005 59.212 58.200 0.012 0.000 1.002 70 S CB -0.101 63.109 63.200 0.017 0.000 0.829 70 S HN 0.557 nan 8.310 nan 0.000 0.467 71 K N 0.899 121.314 120.400 0.026 0.000 2.504 71 K HA 0.185 4.505 4.320 0.000 0.000 0.195 71 K C -0.151 176.470 176.600 0.035 0.000 1.036 71 K CA 0.092 56.400 56.287 0.035 0.000 0.984 71 K CB -0.162 32.370 32.500 0.053 0.000 0.788 71 K HN 0.244 nan 8.250 nan 0.000 0.488 72 V N 2.591 122.518 119.914 0.023 0.000 2.479 72 V HA -0.031 4.089 4.120 0.000 0.000 0.281 72 V C -0.166 175.957 176.094 0.049 0.000 1.031 72 V CA -0.128 62.199 62.300 0.045 0.000 1.038 72 V CB 0.853 32.707 31.823 0.052 0.000 0.981 72 V HN 0.125 nan 8.190 nan 0.000 0.478 73 D N 3.599 124.036 120.400 0.061 0.000 2.198 73 D HA 0.543 5.183 4.640 0.000 0.000 0.245 73 D C 0.961 177.309 176.300 0.080 0.000 1.079 73 D CA 0.970 55.000 54.000 0.051 0.000 0.854 73 D CB 1.261 42.081 40.800 0.033 0.000 1.148 73 D HN 0.792 nan 8.370 nan 0.000 0.456 74 G N 3.331 112.174 108.800 0.072 0.000 2.189 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 74 G C -0.114 174.924 174.900 0.231 0.000 0.975 74 G CA 0.397 45.559 45.100 0.105 0.000 0.644 74 G HN 0.505 nan 8.290 nan 0.000 0.537 75 W N -0.416 120.842 121.300 -0.071 0.000 3.003 75 W HA 0.429 5.089 4.660 0.000 0.000 0.362 75 W C -0.063 176.370 176.519 -0.143 0.000 1.213 75 W CA 0.302 57.591 57.345 -0.093 0.000 1.157 75 W CB 0.872 30.291 29.460 -0.068 0.000 1.493 75 W HN 0.082 nan 8.180 nan 0.000 0.589 76 D N 0.953 120.760 120.400 -0.989 0.000 2.856 76 D HA 0.220 4.860 4.640 0.000 0.000 0.283 76 D C 0.543 176.541 176.300 -0.503 0.000 1.051 76 D CA 0.276 53.764 54.000 -0.853 0.000 0.965 76 D CB -0.686 39.240 40.800 -1.457 0.000 1.201 76 D HN 0.290 nan 8.370 nan 0.000 0.474 77 A N -0.011 122.558 122.820 -0.418 0.000 2.363 77 A HA 0.660 4.981 4.320 0.000 0.000 0.270 77 A C 0.477 178.125 177.584 0.107 0.000 1.121 77 A CA 0.293 52.336 52.037 0.011 0.000 0.800 77 A CB 0.469 19.569 19.000 0.166 0.000 1.052 77 A HN 0.457 nan 8.150 nan 0.000 0.493 78 G N 0.989 109.711 108.800 -0.131 0.000 2.660 78 G HA2 0.661 4.621 3.960 0.000 0.000 0.290 78 G HA3 0.661 4.621 3.960 0.000 0.000 0.290 78 G C -0.873 173.564 174.900 -0.771 0.000 1.432 78 G CA -0.672 44.207 45.100 -0.368 0.000 0.807 78 G HN 0.818 nan 8.290 nan 0.000 0.485 79 R N -1.678 118.139 120.500 -1.139 0.000 2.909 79 R HA 0.416 4.756 4.340 0.000 0.000 0.262 79 R C -1.488 174.135 176.300 -1.129 0.000 1.095 79 R CA -0.844 54.556 56.100 -1.167 0.000 0.965 79 R CB 1.436 31.010 30.300 -1.210 0.000 1.300 79 R HN 0.510 nan 8.270 nan 0.000 0.442 80 Y N 0.909 121.034 120.300 -0.292 0.000 2.495 80 Y HA 0.261 4.811 4.550 0.000 0.000 0.362 80 Y C -1.997 173.812 175.900 -0.151 0.000 0.956 80 Y CA -1.790 56.199 58.100 -0.186 0.000 1.127 80 Y CB 0.735 39.109 38.460 -0.143 0.000 1.173 80 Y HN 0.162 nan 8.280 nan 0.000 0.639 81 P HA -0.006 nan 4.420 nan 0.000 0.262 81 P C 0.173 177.486 177.300 0.021 0.000 1.455 81 P CA 0.267 63.309 63.100 -0.096 0.000 1.217 81 P CB 0.753 32.305 31.700 -0.246 0.000 1.625 82 E N 2.684 122.914 120.200 0.050 0.000 2.208 82 E HA -0.172 4.178 4.350 0.000 0.000 0.193 82 E C 1.774 178.422 176.600 0.079 0.000 0.988 82 E CA 0.897 57.329 56.400 0.052 0.000 0.828 82 E CB -0.252 29.470 29.700 0.038 0.000 0.763 82 E HN 0.301 nan 8.360 nan 0.000 0.478 83 K N 0.672 121.137 120.400 0.108 0.000 1.984 83 K HA 0.000 4.320 4.320 0.000 0.000 0.209 83 K C 2.187 178.880 176.600 0.155 0.000 1.046 83 K CA 1.237 57.597 56.287 0.121 0.000 0.934 83 K CB -0.353 32.224 32.500 0.130 0.000 0.717 83 K HN 0.206 nan 8.250 nan 0.000 0.438 84 A N 0.487 123.426 122.820 0.199 0.000 2.070 84 A HA -0.096 4.224 4.320 0.000 0.000 0.220 84 A C 2.066 179.837 177.584 0.311 0.000 1.159 84 A CA 1.798 53.997 52.037 0.270 0.000 0.656 84 A CB -0.393 18.776 19.000 0.282 0.000 0.800 84 A HN 0.348 nan 8.150 nan 0.000 0.453 85 S N -0.240 115.558 115.700 0.164 0.000 2.371 85 S HA -0.104 4.366 4.470 0.000 0.000 0.224 85 S C 1.891 176.603 174.600 0.186 0.000 1.029 85 S CA 1.424 59.700 58.200 0.127 0.000 0.978 85 S CB -0.169 63.051 63.200 0.034 0.000 0.833 85 S HN 0.656 nan 8.310 nan 0.000 0.466 86 K N 1.465 121.951 120.400 0.143 0.000 2.147 86 K HA 0.041 4.361 4.320 0.000 0.000 0.205 86 K C 2.288 178.970 176.600 0.135 0.000 1.049 86 K CA 1.065 57.423 56.287 0.118 0.000 0.936 86 K CB -0.248 32.303 32.500 0.084 0.000 0.722 86 K HN 0.324 nan 8.250 nan 0.000 0.446 87 A N 0.676 123.599 122.820 0.172 0.000 1.930 87 A HA -0.101 4.219 4.320 0.000 0.000 0.217 87 A C 1.802 179.437 177.584 0.086 0.000 1.175 87 A CA 1.088 53.193 52.037 0.113 0.000 0.627 87 A CB -0.521 18.544 19.000 0.109 0.000 0.815 87 A HN 0.170 nan 8.150 nan 0.000 0.443 88 F N -0.122 119.857 119.950 0.049 0.000 2.325 88 F HA 0.017 4.544 4.527 0.000 0.000 0.299 88 F C 2.005 177.834 175.800 0.047 0.000 1.090 88 F CA 0.800 58.829 58.000 0.049 0.000 1.392 88 F CB -0.254 38.781 39.000 0.058 0.000 1.053 88 F HN 0.098 nan 8.300 nan 0.000 0.521 89 L N -0.549 120.801 121.223 0.212 0.000 2.093 89 L HA -0.207 4.133 4.340 0.000 0.000 0.208 89 L C 1.973 178.893 176.870 0.083 0.000 1.085 89 L CA 1.094 56.013 54.840 0.131 0.000 0.755 89 L CB -0.527 41.593 42.059 0.102 0.000 0.904 89 L HN 0.029 nan 8.230 nan 0.000 0.435 90 D N -0.104 120.333 120.400 0.062 0.000 2.117 90 D HA -0.177 4.463 4.640 0.000 0.000 0.198 90 D C 2.027 178.335 176.300 0.012 0.000 0.982 90 D CA 0.950 54.968 54.000 0.030 0.000 0.828 90 D CB -0.120 40.689 40.800 0.015 0.000 0.967 90 D HN 0.100 nan 8.370 nan 0.000 0.464 91 L N 0.631 121.845 121.223 -0.016 0.000 2.012 91 L HA -0.135 4.205 4.340 0.000 0.000 0.210 91 L C 2.191 179.069 176.870 0.013 0.000 1.073 91 L CA 1.475 56.290 54.840 -0.041 0.000 0.748 91 L CB -0.575 41.392 42.059 -0.153 0.000 0.891 91 L HN 0.022 nan 8.230 nan 0.000 0.431 92 L N -0.645 120.607 121.223 0.049 0.000 2.083 92 L HA -0.216 4.124 4.340 0.000 0.000 0.209 92 L C 2.590 179.490 176.870 0.051 0.000 1.083 92 L CA 1.668 56.546 54.840 0.064 0.000 0.752 92 L CB -0.637 41.479 42.059 0.095 0.000 0.899 92 L HN 0.466 nan 8.230 nan 0.000 0.433 93 E N 0.597 120.826 120.200 0.047 0.000 2.077 93 E HA -0.294 4.056 4.350 0.000 0.000 0.193 93 E C 1.919 178.540 176.600 0.034 0.000 0.989 93 E CA 1.747 58.171 56.400 0.040 0.000 0.800 93 E CB -0.012 29.709 29.700 0.035 0.000 0.746 93 E HN 0.408 nan 8.360 nan 0.000 0.452 94 N N 0.117 118.834 118.700 0.028 0.000 2.106 94 N HA -0.141 4.599 4.740 0.000 0.000 0.188 94 N C 1.657 177.189 175.510 0.036 0.000 1.029 94 N CA 1.852 54.918 53.050 0.026 0.000 0.848 94 N CB -0.274 38.224 38.487 0.019 0.000 1.007 94 N HN 0.261 nan 8.380 nan 0.000 0.423 95 A N 0.133 122.976 122.820 0.038 0.000 1.851 95 A HA -0.102 4.218 4.320 0.000 0.000 0.216 95 A C 2.409 180.018 177.584 0.043 0.000 1.195 95 A CA 1.893 53.953 52.037 0.040 0.000 0.622 95 A CB -1.133 17.888 19.000 0.036 0.000 0.831 95 A HN 0.177 nan 8.150 nan 0.000 0.444 96 V N 0.128 120.068 119.914 0.044 0.000 2.392 96 V HA -0.214 3.906 4.120 0.000 0.000 0.249 96 V C 2.766 178.902 176.094 0.070 0.000 1.059 96 V CA 1.968 64.299 62.300 0.052 0.000 1.051 96 V CB -1.556 30.297 31.823 0.049 0.000 0.658 96 V HN 0.652 nan 8.190 nan 0.000 0.455 97 G N 0.067 108.904 108.800 0.061 0.000 2.433 97 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 97 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 97 G C 1.367 176.326 174.900 0.099 0.000 1.186 97 G CA 1.149 46.288 45.100 0.065 0.000 0.779 97 G HN 0.619 nan 8.290 nan 0.000 0.543 98 N N 1.051 119.806 118.700 0.091 0.000 2.069 98 N HA -0.120 4.620 4.740 0.000 0.000 0.191 98 N C 2.614 178.238 175.510 0.189 0.000 1.031 98 N CA 0.901 54.029 53.050 0.131 0.000 0.852 98 N CB -0.218 38.326 38.487 0.095 0.000 1.018 98 N HN 0.354 nan 8.380 nan 0.000 0.423 99 A N 1.927 124.842 122.820 0.158 0.000 1.884 99 A HA -0.255 4.065 4.320 0.000 0.000 0.219 99 A C 1.786 179.552 177.584 0.303 0.000 1.197 99 A CA 1.972 54.146 52.037 0.230 0.000 0.637 99 A CB -0.598 18.462 19.000 0.100 0.000 0.827 99 A HN 0.209 nan 8.150 nan 0.000 0.450 100 D N -1.580 118.939 120.400 0.198 0.000 2.097 100 D HA -0.162 4.478 4.640 0.000 0.000 0.195 100 D C 1.745 178.133 176.300 0.147 0.000 0.989 100 D CA 1.817 55.912 54.000 0.159 0.000 0.827 100 D CB -0.708 40.164 40.800 0.120 0.000 0.966 100 D HN 0.705 nan 8.370 nan 0.000 0.456 101 H N 0.942 120.051 119.070 0.064 0.000 2.492 101 H HA -0.075 4.481 4.556 0.000 0.000 0.296 101 H C 1.488 176.829 175.328 0.021 0.000 1.095 101 H CA 1.482 57.552 56.048 0.037 0.000 1.281 101 H CB 0.054 29.839 29.762 0.039 0.000 1.374 101 H HN 0.182 nan 8.280 nan 0.000 0.545 102 Q N -1.477 118.335 119.800 0.020 0.000 2.392 102 Q HA 0.184 4.524 4.340 0.000 0.000 0.203 102 Q C 1.149 176.989 176.000 -0.265 0.000 0.917 102 Q CA 0.374 56.111 55.803 -0.110 0.000 0.939 102 Q CB 0.981 29.757 28.738 0.062 0.000 1.063 102 Q HN 0.659 nan 8.270 nan 0.000 0.516 103 G N 0.145 108.846 108.800 -0.166 0.000 2.179 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 103 G C -0.102 174.691 174.900 -0.178 0.000 0.990 103 G CA -0.527 44.453 45.100 -0.200 0.000 0.646 103 G HN 0.240 nan 8.290 nan 0.000 0.517 104 F N 0.645 120.594 119.950 -0.002 0.000 2.368 104 F HA 0.528 5.055 4.527 0.000 0.000 0.315 104 F C 0.842 176.648 175.800 0.011 0.000 1.145 104 F CA -0.238 57.765 58.000 0.004 0.000 1.095 104 F CB 0.774 39.779 39.000 0.008 0.000 1.286 104 F HN -0.023 nan 8.300 nan 0.000 0.530 105 D N 0.924 121.476 120.400 0.253 0.000 2.524 105 D HA 0.185 4.825 4.640 0.000 0.000 0.222 105 D C 1.177 177.542 176.300 0.110 0.000 1.142 105 D CA -0.029 54.052 54.000 0.135 0.000 0.973 105 D CB 0.460 41.319 40.800 0.097 0.000 1.025 105 D HN 0.590 nan 8.370 nan 0.000 0.519 106 G N 2.782 111.649 108.800 0.112 0.000 2.681 106 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 106 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 106 G C 1.220 176.144 174.900 0.040 0.000 1.210 106 G CA 0.822 45.965 45.100 0.071 0.000 0.783 106 G HN 0.575 nan 8.290 nan 0.000 0.609 107 E N 0.625 120.852 120.200 0.045 0.000 2.209 107 E HA -0.064 4.286 4.350 0.000 0.000 0.196 107 E C 2.726 179.343 176.600 0.029 0.000 0.993 107 E CA 0.729 57.152 56.400 0.037 0.000 0.819 107 E CB -0.188 29.535 29.700 0.039 0.000 0.745 107 E HN 0.476 nan 8.360 nan 0.000 0.477 108 A N 0.530 123.368 122.820 0.029 0.000 2.169 108 A HA 0.057 4.377 4.320 0.000 0.000 0.212 108 A C 1.192 178.780 177.584 0.005 0.000 1.153 108 A CA 0.011 52.062 52.037 0.022 0.000 0.756 108 A CB -0.134 18.885 19.000 0.031 0.000 0.813 108 A HN 0.110 nan 8.150 nan 0.000 0.471 109 M N 0.785 120.378 119.600 -0.012 0.000 2.243 109 M HA 0.127 4.607 4.480 0.000 0.000 0.341 109 M C -0.152 176.126 176.300 -0.035 0.000 1.130 109 M CA 0.346 55.616 55.300 -0.050 0.000 1.162 109 M CB 0.852 33.384 32.600 -0.113 0.000 1.497 109 M HN 0.164 nan 8.290 nan 0.000 0.456 110 T N 3.940 118.469 114.554 -0.041 0.000 2.889 110 T HA 0.377 4.727 4.350 0.000 0.000 0.291 110 T C 0.189 174.877 174.700 -0.021 0.000 0.995 110 T CA -0.449 61.636 62.100 -0.025 0.000 1.092 110 T CB 0.292 69.147 68.868 -0.021 0.000 0.954 110 T HN 0.442 nan 8.240 nan 0.000 0.506 111 I N 3.763 124.331 120.570 -0.004 0.000 2.372 111 I HA 0.093 4.263 4.170 0.000 0.000 0.298 111 I C 1.715 177.845 176.117 0.023 0.000 1.137 111 I CA 0.001 61.309 61.300 0.013 0.000 1.314 111 I CB 0.331 38.343 38.000 0.020 0.000 1.444 111 I HN 0.688 nan 8.210 nan 0.000 0.541 112 K N 5.485 125.905 120.400 0.034 0.000 2.103 112 K HA -0.065 4.255 4.320 0.000 0.000 0.204 112 K C 0.565 177.250 176.600 0.142 0.000 1.052 112 K CA 1.134 57.455 56.287 0.057 0.000 0.945 112 K CB 0.332 32.853 32.500 0.036 0.000 0.722 112 K HN 0.588 nan 8.250 nan 0.000 0.443 113 H N -0.920 118.166 119.070 0.028 0.000 3.029 113 H HA 0.322 4.878 4.556 0.000 0.000 0.358 113 H C -2.190 173.190 175.328 0.086 0.000 1.129 113 H CA -0.701 55.380 56.048 0.055 0.000 1.230 113 H CB 2.059 31.862 29.762 0.068 0.000 1.827 113 H HN -0.054 nan 8.280 nan 0.000 0.530 114 V N 4.067 123.720 119.914 -0.435 0.000 2.737 114 V HA 0.749 4.869 4.120 0.000 0.000 0.298 114 V C -1.800 174.119 176.094 -0.292 0.000 1.163 114 V CA 0.265 62.407 62.300 -0.262 0.000 0.925 114 V CB 1.120 32.940 31.823 -0.004 0.000 1.037 114 V HN 1.012 nan 8.190 nan 0.000 0.433 115 A N 5.206 127.895 122.820 -0.219 0.000 2.574 115 A HA 1.017 5.337 4.320 0.000 0.000 0.297 115 A C -0.526 177.031 177.584 -0.044 0.000 1.062 115 A CA -0.108 51.849 52.037 -0.134 0.000 0.686 115 A CB 1.928 20.836 19.000 -0.153 0.000 1.285 115 A HN 2.199 nan 8.150 nan 0.000 0.403 116 A N 1.184 123.968 122.820 -0.060 0.000 2.312 116 A HA 0.801 5.121 4.320 0.000 0.000 0.326 116 A C -0.767 176.822 177.584 0.009 0.000 1.172 116 A CA -0.343 51.757 52.037 0.104 0.000 0.821 116 A CB 0.381 19.529 19.000 0.247 0.000 1.166 116 A HN 0.965 nan 8.150 nan 0.000 0.493 117 H N 0.303 119.509 119.070 0.226 0.000 2.679 117 H HA 0.438 4.994 4.556 0.000 0.000 0.360 117 H C -0.506 174.656 175.328 -0.277 0.000 1.105 117 H CA -0.607 55.469 56.048 0.047 0.000 1.196 117 H CB 1.620 31.372 29.762 -0.018 0.000 1.636 117 H HN 0.668 nan 8.280 nan 0.000 0.531 118 K N 2.571 122.549 120.400 -0.703 0.000 2.285 118 K HA 0.212 4.532 4.320 0.000 0.000 0.286 118 K C -0.124 176.274 176.600 -0.337 0.000 1.072 118 K CA -0.164 55.649 56.287 -0.791 0.000 0.913 118 K CB 0.482 32.247 32.500 -1.225 0.000 1.067 118 K HN 0.451 nan 8.250 nan 0.000 0.479 119 V N 3.130 122.918 119.914 -0.211 0.000 3.650 119 V HA 0.247 4.367 4.120 0.000 0.000 0.271 119 V C 0.760 176.784 176.094 -0.117 0.000 1.281 119 V CA 0.745 62.965 62.300 -0.132 0.000 1.120 119 V CB 0.013 31.778 31.823 -0.097 0.000 0.856 119 V HN 1.052 nan 8.190 nan 0.000 0.443 120 G N -0.211 108.507 108.800 -0.135 0.000 2.341 120 G HA2 0.274 4.234 3.960 0.000 0.000 0.293 120 G HA3 0.274 4.234 3.960 0.000 0.000 0.293 120 G C -1.688 173.155 174.900 -0.094 0.000 1.298 120 G CA -0.750 44.290 45.100 -0.100 0.000 0.868 120 G HN 0.103 nan 8.290 nan 0.000 0.540 121 E N -0.210 119.950 120.200 -0.067 0.000 2.272 121 E HA 0.383 4.733 4.350 0.000 0.000 0.269 121 E C -0.750 175.829 176.600 -0.033 0.000 0.877 121 E CA -0.707 55.660 56.400 -0.055 0.000 0.755 121 E CB 2.742 32.411 29.700 -0.052 0.000 1.192 121 E HN 0.541 nan 8.360 nan 0.000 0.422 122 Q N 2.861 122.647 119.800 -0.024 0.000 2.314 122 Q HA 0.105 4.445 4.340 0.000 0.000 0.257 122 Q C -0.739 175.264 176.000 0.006 0.000 0.975 122 Q CA -0.192 55.607 55.803 -0.007 0.000 0.933 122 Q CB 0.736 29.474 28.738 -0.000 0.000 1.195 122 Q HN 0.418 nan 8.270 nan 0.000 0.426 123 Q N 1.980 121.788 119.800 0.013 0.000 2.288 123 Q HA 0.515 4.855 4.340 0.000 0.000 0.254 123 Q C -0.306 175.728 176.000 0.056 0.000 0.932 123 Q CA -0.059 55.762 55.803 0.030 0.000 0.902 123 Q CB 1.532 30.283 28.738 0.022 0.000 1.203 123 Q HN 0.790 nan 8.270 nan 0.000 0.415 124 G N 1.248 110.103 108.800 0.093 0.000 2.680 124 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 124 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 124 G C -1.533 173.461 174.900 0.156 0.000 1.355 124 G CA -0.566 44.616 45.100 0.137 0.000 0.903 124 G HN 0.375 nan 8.290 nan 0.000 0.474 125 R N -0.670 119.906 120.500 0.126 0.000 2.673 125 R HA 0.684 5.024 4.340 0.000 0.000 0.281 125 R C -1.181 175.126 176.300 0.012 0.000 0.991 125 R CA -0.894 55.261 56.100 0.091 0.000 0.896 125 R CB 1.967 32.291 30.300 0.040 0.000 1.201 125 R HN 0.522 nan 8.270 nan 0.000 0.457 126 K N 3.483 123.872 120.400 -0.017 0.000 2.463 126 K HA 0.567 4.887 4.320 0.000 0.000 0.255 126 K C -2.740 173.775 176.600 -0.142 0.000 0.942 126 K CA -2.154 53.999 56.287 -0.224 0.000 0.814 126 K CB 1.779 33.984 32.500 -0.492 0.000 1.122 126 K HN 0.283 nan 8.250 nan 0.000 0.425 127 P HA 0.198 nan 4.420 nan 0.000 0.268 127 P C -0.843 176.402 177.300 -0.092 0.000 1.204 127 P CA -0.234 62.809 63.100 -0.095 0.000 0.768 127 P CB 0.696 32.341 31.700 -0.093 0.000 0.842 128 R N 1.718 122.188 120.500 -0.050 0.000 2.930 128 R HA 0.740 5.080 4.340 0.000 0.000 0.257 128 R C -0.173 176.114 176.300 -0.022 0.000 1.107 128 R CA -1.159 54.922 56.100 -0.033 0.000 0.999 128 R CB 1.262 31.559 30.300 -0.005 0.000 1.209 128 R HN 0.449 nan 8.270 nan 0.000 0.486 129 A N 1.093 123.905 122.820 -0.014 0.000 2.409 129 A HA 0.244 4.564 4.320 0.000 0.000 0.246 129 A C 0.651 178.232 177.584 -0.005 0.000 1.099 129 A CA 0.075 52.107 52.037 -0.009 0.000 0.789 129 A CB -0.048 18.950 19.000 -0.004 0.000 1.053 129 A HN 0.828 nan 8.150 nan 0.000 0.503 130 M N -1.173 118.424 119.600 -0.004 0.000 2.856 130 M HA -0.218 4.262 4.480 0.000 0.000 0.189 130 M C 1.015 177.314 176.300 -0.003 0.000 0.612 130 M CA 1.590 56.889 55.300 -0.002 0.000 0.673 130 M CB -2.804 29.797 32.600 0.002 0.000 2.440 130 M HN 2.499 nan 8.290 nan 0.000 0.437 131 G N 0.481 109.278 108.800 -0.006 0.000 2.141 131 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 131 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 131 G C 0.117 175.014 174.900 -0.005 0.000 0.982 131 G CA 0.749 45.846 45.100 -0.006 0.000 0.662 131 G HN 0.950 nan 8.290 nan 0.000 0.527 132 R N -0.739 119.759 120.500 -0.003 0.000 2.873 132 R HA 0.921 5.261 4.340 0.000 0.000 0.264 132 R C -0.188 176.111 176.300 -0.002 0.000 1.026 132 R CA -0.342 55.759 56.100 0.001 0.000 1.002 132 R CB 1.634 31.939 30.300 0.008 0.000 1.174 132 R HN 1.016 nan 8.270 nan 0.000 0.488 133 A N 0.630 123.453 122.820 0.005 0.000 2.413 133 A HA 0.679 4.999 4.320 0.000 0.000 0.307 133 A C -0.821 176.782 177.584 0.031 0.000 1.087 133 A CA -0.657 51.383 52.037 0.005 0.000 0.750 133 A CB 1.851 20.850 19.000 -0.001 0.000 1.296 133 A HN 0.915 nan 8.150 nan 0.000 0.423 134 S N 0.263 115.997 115.700 0.057 0.000 2.671 134 S HA 0.848 5.318 4.470 0.000 0.000 0.299 134 S C 0.125 174.812 174.600 0.146 0.000 1.116 134 S CA -0.156 58.101 58.200 0.094 0.000 0.912 134 S CB 1.306 64.573 63.200 0.112 0.000 1.130 134 S HN 2.139 nan 8.310 nan 0.000 0.501 135 A N 0.869 123.773 122.820 0.140 0.000 2.483 135 A HA 0.438 4.758 4.320 0.000 0.000 0.238 135 A C -0.401 177.355 177.584 0.285 0.000 1.070 135 A CA -0.312 51.819 52.037 0.156 0.000 0.770 135 A CB -0.125 18.923 19.000 0.080 0.000 1.008 135 A HN 0.956 nan 8.150 nan 0.000 0.497 136 W N 3.821 125.120 121.300 -0.002 0.000 1.752 136 W HA 0.190 4.850 4.660 0.000 0.000 0.308 136 W C -1.278 175.239 176.519 -0.003 0.000 0.978 136 W CA -0.772 56.573 57.345 -0.001 0.000 1.401 136 W CB 0.703 30.164 29.460 0.001 0.000 1.522 136 W HN 0.833 nan 8.180 nan 0.000 0.359 137 N N 1.174 119.844 118.700 -0.049 0.000 2.477 137 N HA 0.434 5.174 4.740 0.000 0.000 0.284 137 N C -0.549 174.903 175.510 -0.096 0.000 1.182 137 N CA -0.312 52.714 53.050 -0.041 0.000 0.949 137 N CB 1.695 40.162 38.487 -0.032 0.000 1.204 137 N HN -0.109 nan 8.380 nan 0.000 0.526 138 S N 0.939 116.608 115.700 -0.051 0.000 2.454 138 S HA 0.526 4.996 4.470 0.000 0.000 0.306 138 S C -2.530 172.037 174.600 -0.054 0.000 1.100 138 S CA -1.050 57.117 58.200 -0.054 0.000 1.087 138 S CB 1.896 65.084 63.200 -0.019 0.000 1.019 138 S HN 0.335 nan 8.310 nan 0.000 0.480 139 P HA 0.269 nan 4.420 nan 0.000 0.275 139 P C -0.992 176.278 177.300 -0.050 0.000 1.228 139 P CA -0.465 62.598 63.100 -0.063 0.000 0.786 139 P CB 0.438 32.112 31.700 -0.043 0.000 0.927 140 Q N 0.850 120.606 119.800 -0.074 0.000 2.333 140 Q HA 0.512 4.852 4.340 0.000 0.000 0.268 140 Q C -1.163 174.790 176.000 -0.078 0.000 1.007 140 Q CA -0.809 54.959 55.803 -0.060 0.000 0.810 140 Q CB 1.892 30.593 28.738 -0.060 0.000 1.264 140 Q HN 0.174 nan 8.270 nan 0.000 0.452 141 V N 2.377 122.272 119.914 -0.031 0.000 2.540 141 V HA 0.347 4.467 4.120 0.000 0.000 0.302 141 V C -0.771 175.321 176.094 -0.003 0.000 1.035 141 V CA -0.779 61.520 62.300 -0.003 0.000 0.873 141 V CB 2.130 34.019 31.823 0.109 0.000 0.992 141 V HN 0.688 nan 8.190 nan 0.000 0.428 142 D N 2.016 122.420 120.400 0.007 0.000 2.198 142 D HA 0.703 5.343 4.640 0.000 0.000 0.247 142 D C -0.980 175.351 176.300 0.052 0.000 1.010 142 D CA 0.018 54.013 54.000 -0.009 0.000 0.880 142 D CB 2.218 42.994 40.800 -0.040 0.000 1.209 142 D HN 0.426 nan 8.370 nan 0.000 0.451 143 V N 1.404 121.305 119.914 -0.022 0.000 2.777 143 V HA 0.460 4.580 4.120 0.000 0.000 0.306 143 V C -1.592 174.466 176.094 -0.060 0.000 1.112 143 V CA -0.680 61.609 62.300 -0.020 0.000 0.917 143 V CB 1.869 33.572 31.823 -0.201 0.000 1.018 143 V HN 0.633 nan 8.190 nan 0.000 0.426 144 E N 5.909 126.114 120.200 0.008 0.000 2.202 144 E HA 0.746 5.096 4.350 0.000 0.000 0.272 144 E C -1.232 175.417 176.600 0.082 0.000 0.951 144 E CA -0.960 55.454 56.400 0.024 0.000 0.813 144 E CB 2.733 32.453 29.700 0.033 0.000 1.151 144 E HN 0.574 nan 8.360 nan 0.000 0.398 145 L N 2.835 124.171 121.223 0.187 0.000 2.470 145 L HA 0.523 4.863 4.340 0.000 0.000 0.268 145 L C -1.839 175.140 176.870 0.182 0.000 0.964 145 L CA -0.484 54.440 54.840 0.139 0.000 0.839 145 L CB 1.621 43.724 42.059 0.073 0.000 1.276 145 L HN 0.716 nan 8.230 nan 0.000 0.403 146 I N 5.947 126.606 120.570 0.147 0.000 2.418 146 I HA 0.401 4.571 4.170 0.000 0.000 0.287 146 I C -0.804 175.323 176.117 0.017 0.000 1.008 146 I CA -0.535 60.807 61.300 0.069 0.000 1.104 146 I CB 1.695 39.754 38.000 0.098 0.000 1.264 146 I HN 0.459 nan 8.210 nan 0.000 0.438 147 L N 6.051 127.245 121.223 -0.048 0.000 2.325 147 L HA 0.548 4.888 4.340 0.000 0.000 0.279 147 L C -0.097 176.678 176.870 -0.158 0.000 1.054 147 L CA -0.344 54.444 54.840 -0.087 0.000 0.804 147 L CB 1.608 43.603 42.059 -0.106 0.000 1.200 147 L HN 0.610 nan 8.230 nan 0.000 0.436 148 E N 2.221 122.336 120.200 -0.141 0.000 2.275 148 E HA 0.235 4.585 4.350 0.000 0.000 0.270 148 E C -1.052 175.458 176.600 -0.151 0.000 0.882 148 E CA -0.704 55.599 56.400 -0.162 0.000 0.758 148 E CB 1.648 31.298 29.700 -0.084 0.000 1.195 148 E HN 0.521 nan 8.360 nan 0.000 0.419 149 E N 3.613 123.704 120.200 -0.182 0.000 2.534 149 E HA -0.003 4.347 4.350 0.000 0.000 0.264 149 E C -1.993 174.588 176.600 -0.032 0.000 0.981 149 E CA -0.823 55.527 56.400 -0.082 0.000 0.948 149 E CB 0.236 29.943 29.700 0.012 0.000 0.934 149 E HN 0.365 nan 8.360 nan 0.000 0.459 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 150 P CB 0.000 31.704 31.700 0.007 0.000 0.726