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 1vi8_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.512 174.600 -0.147 0.000 1.055 0 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 0 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 1 L N 4.892 126.046 121.223 -0.116 0.000 2.678 1 L HA 0.210 4.550 4.340 0.000 0.000 0.276 1 L C 1.119 177.857 176.870 -0.219 0.000 1.142 1 L CA 0.702 55.454 54.840 -0.146 0.000 0.961 1 L CB -0.641 41.394 42.059 -0.041 0.000 1.291 1 L HN 0.564 nan 8.230 nan 0.000 0.476 2 I N 1.313 121.611 120.570 -0.454 0.000 3.030 2 I HA 0.039 4.209 4.170 0.000 0.000 0.270 2 I C 0.428 176.389 176.117 -0.259 0.000 1.211 2 I CA -0.315 60.730 61.300 -0.424 0.000 1.479 2 I CB -0.250 37.399 38.000 -0.584 0.000 1.105 2 I HN 0.390 nan 8.210 nan 0.000 0.447 3 W N 3.183 124.495 121.300 0.020 0.000 2.381 3 W HA 0.215 4.875 4.660 0.000 0.000 0.321 3 W C 1.135 177.636 176.519 -0.030 0.000 1.407 3 W CA -0.796 56.546 57.345 -0.005 0.000 1.274 3 W CB 0.430 29.879 29.460 -0.017 0.000 1.310 3 W HN -0.076 nan 8.180 nan 0.000 0.551 4 K N 2.299 122.817 120.400 0.197 0.000 2.393 4 K HA 0.140 4.460 4.320 0.000 0.000 0.193 4 K C 0.665 177.283 176.600 0.031 0.000 1.026 4 K CA 0.373 56.702 56.287 0.069 0.000 1.064 4 K CB 0.362 32.871 32.500 0.016 0.000 0.833 4 K HN 0.417 nan 8.250 nan 0.000 0.521 5 R N 0.138 120.660 120.500 0.036 0.000 2.939 5 R HA 0.374 4.715 4.340 0.000 0.000 0.254 5 R C -0.935 175.352 176.300 -0.022 0.000 1.123 5 R CA -0.967 55.112 56.100 -0.036 0.000 1.020 5 R CB 1.201 31.417 30.300 -0.139 0.000 1.206 5 R HN -0.293 nan 8.270 nan 0.000 0.491 6 K N 1.151 121.521 120.400 -0.049 0.000 2.324 6 K HA 0.598 4.919 4.320 0.000 0.000 0.253 6 K C -1.440 175.099 176.600 -0.102 0.000 0.932 6 K CA -0.504 55.745 56.287 -0.064 0.000 0.799 6 K CB 1.401 33.883 32.500 -0.031 0.000 1.154 6 K HN 0.536 nan 8.250 nan 0.000 0.425 7 I N 1.493 121.970 120.570 -0.155 0.000 2.828 7 I HA 0.381 4.551 4.170 0.000 0.000 0.295 7 I C -1.196 174.814 176.117 -0.179 0.000 1.459 7 I CA -0.386 60.812 61.300 -0.169 0.000 1.015 7 I CB 2.229 40.096 38.000 -0.222 0.000 1.345 7 I HN 0.805 nan 8.210 nan 0.000 0.449 8 T N 3.361 117.829 114.554 -0.144 0.000 2.945 8 T HA 0.463 4.813 4.350 0.000 0.000 0.286 8 T C 1.190 175.810 174.700 -0.134 0.000 1.025 8 T CA -0.846 61.183 62.100 -0.119 0.000 1.039 8 T CB 1.712 70.535 68.868 -0.075 0.000 1.068 8 T HN 0.561 nan 8.240 nan 0.000 0.497 9 L N 0.169 121.335 121.223 -0.096 0.000 2.079 9 L HA -0.143 4.197 4.340 0.000 0.000 0.210 9 L C 2.755 179.594 176.870 -0.052 0.000 1.081 9 L CA 1.577 56.378 54.840 -0.065 0.000 0.752 9 L CB -0.617 41.441 42.059 -0.002 0.000 0.896 9 L HN 0.761 nan 8.230 nan 0.000 0.433 10 E N 0.163 120.335 120.200 -0.047 0.000 2.031 10 E HA -0.202 4.149 4.350 0.000 0.000 0.193 10 E C 2.291 178.855 176.600 -0.060 0.000 0.994 10 E CA 1.521 57.898 56.400 -0.039 0.000 0.800 10 E CB -0.318 29.361 29.700 -0.033 0.000 0.752 10 E HN 0.453 nan 8.360 nan 0.000 0.447 11 A N 0.470 123.242 122.820 -0.082 0.000 1.933 11 A HA -0.139 4.181 4.320 0.000 0.000 0.218 11 A C 2.136 179.638 177.584 -0.136 0.000 1.175 11 A CA 1.074 53.053 52.037 -0.097 0.000 0.628 11 A CB -0.575 18.366 19.000 -0.097 0.000 0.814 11 A HN 0.236 nan 8.150 nan 0.000 0.444 12 L N 0.510 121.620 121.223 -0.189 0.000 2.017 12 L HA -0.145 4.195 4.340 0.000 0.000 0.208 12 L C 1.850 178.595 176.870 -0.209 0.000 1.073 12 L CA 2.050 56.701 54.840 -0.315 0.000 0.745 12 L CB -0.758 41.008 42.059 -0.488 0.000 0.894 12 L HN 0.349 nan 8.230 nan 0.000 0.432 13 N N -0.293 118.372 118.700 -0.059 0.000 2.381 13 N HA -0.064 4.677 4.740 0.000 0.000 0.182 13 N C 1.629 177.140 175.510 0.002 0.000 1.025 13 N CA 1.119 54.209 53.050 0.066 0.000 0.888 13 N CB -0.112 38.423 38.487 0.081 0.000 0.965 13 N HN 0.480 nan 8.380 nan 0.000 0.438 14 A N 0.511 123.304 122.820 -0.045 0.000 2.209 14 A HA 0.020 4.340 4.320 0.000 0.000 0.212 14 A C 2.143 179.684 177.584 -0.071 0.000 1.158 14 A CA 0.475 52.477 52.037 -0.057 0.000 0.742 14 A CB -0.294 18.669 19.000 -0.061 0.000 0.790 14 A HN 0.194 nan 8.150 nan 0.000 0.472 15 M N -0.975 118.578 119.600 -0.078 0.000 2.254 15 M HA -0.044 4.437 4.480 0.000 0.000 0.265 15 M C 2.088 178.346 176.300 -0.069 0.000 1.066 15 M CA 1.308 56.554 55.300 -0.090 0.000 1.123 15 M CB -0.243 32.284 32.600 -0.122 0.000 1.388 15 M HN 0.488 nan 8.290 nan 0.000 0.425 16 G N -0.466 108.309 108.800 -0.042 0.000 2.813 16 G HA2 -0.061 3.900 3.960 0.000 0.000 0.209 16 G HA3 -0.061 3.900 3.960 0.000 0.000 0.209 16 G C 0.506 175.319 174.900 -0.146 0.000 1.150 16 G CA -0.103 44.961 45.100 -0.061 0.000 0.785 16 G HN 0.252 nan 8.290 nan 0.000 0.535 17 E N 0.815 120.930 120.200 -0.142 0.000 2.415 17 E HA 0.301 4.652 4.350 0.000 0.000 0.260 17 E C 1.218 177.679 176.600 -0.233 0.000 1.016 17 E CA 0.823 57.105 56.400 -0.195 0.000 0.924 17 E CB 0.534 30.156 29.700 -0.129 0.000 0.961 17 E HN 0.337 nan 8.360 nan 0.000 0.459 18 G N 3.908 112.469 108.800 -0.399 0.000 2.157 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 18 G C 0.072 174.828 174.900 -0.240 0.000 0.979 18 G CA 0.494 45.401 45.100 -0.321 0.000 0.650 18 G HN 0.666 nan 8.290 nan 0.000 0.529 19 N N -2.357 116.146 118.700 -0.328 0.000 3.157 19 N HA 0.638 5.378 4.740 0.000 0.000 0.291 19 N C 1.081 176.612 175.510 0.035 0.000 1.515 19 N CA -0.310 52.714 53.050 -0.044 0.000 0.807 19 N CB 0.204 38.678 38.487 -0.022 0.000 1.672 19 N HN -0.015 nan 8.380 nan 0.000 0.592 20 M N 0.066 119.769 119.600 0.172 0.000 2.108 20 M HA -0.206 4.274 4.480 0.000 0.000 0.257 20 M C 0.823 177.178 176.300 0.092 0.000 1.071 20 M CA 1.909 57.322 55.300 0.187 0.000 1.093 20 M CB -0.268 32.391 32.600 0.099 0.000 1.345 20 M HN 0.466 nan 8.290 nan 0.000 0.403 21 V N 0.226 120.153 119.914 0.020 0.000 2.252 21 V HA -0.269 3.851 4.120 0.000 0.000 0.249 21 V C 2.534 178.605 176.094 -0.039 0.000 1.056 21 V CA 2.299 64.595 62.300 -0.006 0.000 1.022 21 V CB -1.671 30.160 31.823 0.012 0.000 0.641 21 V HN 0.753 nan 8.190 nan 0.000 0.445 22 G N -1.671 107.058 108.800 -0.119 0.000 2.422 22 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 22 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 22 G C 1.542 176.355 174.900 -0.145 0.000 1.140 22 G CA 0.451 45.443 45.100 -0.180 0.000 0.775 22 G HN 0.496 nan 8.290 nan 0.000 0.545 23 F N 0.220 120.159 119.950 -0.018 0.000 2.293 23 F HA 0.155 4.682 4.527 0.000 0.000 0.300 23 F C 2.155 177.938 175.800 -0.027 0.000 1.086 23 F CA 0.350 58.336 58.000 -0.022 0.000 1.375 23 F CB 0.132 39.118 39.000 -0.024 0.000 1.045 23 F HN 0.025 nan 8.300 nan 0.000 0.516 24 L N -0.343 120.961 121.223 0.135 0.000 2.592 24 L HA 0.042 4.382 4.340 0.000 0.000 0.227 24 L C 0.209 177.092 176.870 0.021 0.000 1.127 24 L CA 0.105 54.981 54.840 0.060 0.000 0.884 24 L CB -0.435 41.641 42.059 0.027 0.000 1.065 24 L HN 0.096 nan 8.230 nan 0.000 0.457 25 D N 1.297 121.706 120.400 0.015 0.000 2.723 25 D HA -0.234 4.406 4.640 0.000 0.000 0.236 25 D C -0.006 176.271 176.300 -0.038 0.000 1.138 25 D CA 0.475 54.469 54.000 -0.010 0.000 0.676 25 D CB -1.076 39.725 40.800 0.002 0.000 1.069 25 D HN 0.258 nan 8.370 nan 0.000 0.430 26 I N 1.002 121.535 120.570 -0.061 0.000 2.471 26 I HA 0.112 4.283 4.170 0.000 0.000 0.286 26 I C 1.104 177.127 176.117 -0.157 0.000 1.079 26 I CA 0.019 61.242 61.300 -0.128 0.000 1.398 26 I CB 0.526 38.430 38.000 -0.161 0.000 1.403 26 I HN 0.117 nan 8.210 nan 0.000 0.530 27 R N 5.920 126.312 120.500 -0.180 0.000 2.476 27 R HA 0.485 4.825 4.340 0.000 0.000 0.305 27 R C -1.510 174.688 176.300 -0.171 0.000 0.965 27 R CA -0.722 55.308 56.100 -0.117 0.000 0.867 27 R CB 0.996 31.278 30.300 -0.030 0.000 1.176 27 R HN 0.180 nan 8.270 nan 0.000 0.447 28 F N 2.001 121.942 119.950 -0.015 0.000 2.484 28 F HA 0.145 4.672 4.527 0.000 0.000 0.360 28 F C 1.156 176.961 175.800 0.008 0.000 1.101 28 F CA 0.288 58.283 58.000 -0.010 0.000 1.251 28 F CB 1.233 40.206 39.000 -0.044 0.000 1.132 28 F HN 0.691 nan 8.300 nan 0.000 0.570 29 E N 0.267 120.577 120.200 0.185 0.000 2.641 29 E HA 0.057 4.408 4.350 0.000 0.000 0.224 29 E C -0.839 175.893 176.600 0.219 0.000 0.951 29 E CA -0.131 56.361 56.400 0.152 0.000 1.102 29 E CB 0.708 30.467 29.700 0.098 0.000 1.091 29 E HN 0.553 nan 8.360 nan 0.000 0.507 30 H N -0.111 119.028 119.070 0.115 0.000 3.086 30 H HA 0.392 4.948 4.556 0.000 0.000 0.353 30 H C -1.811 173.590 175.328 0.121 0.000 1.134 30 H CA -0.532 55.576 56.048 0.101 0.000 1.248 30 H CB 0.829 30.647 29.762 0.094 0.000 1.878 30 H HN -0.087 nan 8.280 nan 0.000 0.527 31 I N 5.120 125.365 120.570 -0.543 0.000 2.466 31 I HA 0.454 4.624 4.170 0.000 0.000 0.279 31 I C 0.767 176.609 176.117 -0.459 0.000 1.033 31 I CA -0.488 60.592 61.300 -0.366 0.000 1.123 31 I CB 1.511 39.362 38.000 -0.248 0.000 1.237 31 I HN 0.697 nan 8.210 nan 0.000 0.460 32 G N 2.949 111.545 108.800 -0.341 0.000 2.531 32 G HA2 0.164 4.124 3.960 0.000 0.000 0.281 32 G HA3 0.164 4.124 3.960 0.000 0.000 0.281 32 G C 0.302 175.353 174.900 0.250 0.000 1.382 32 G CA -0.167 44.927 45.100 -0.010 0.000 1.045 32 G HN 0.474 nan 8.290 nan 0.000 0.533 33 D N -0.257 120.236 120.400 0.155 0.000 2.144 33 D HA -0.037 4.603 4.640 0.000 0.000 0.200 33 D C 0.960 177.134 176.300 -0.210 0.000 0.978 33 D CA 1.581 55.609 54.000 0.046 0.000 0.833 33 D CB 0.197 41.001 40.800 0.006 0.000 0.961 33 D HN 0.506 nan 8.370 nan 0.000 0.470 34 D N -1.162 119.172 120.400 -0.109 0.000 2.760 34 D HA 0.066 4.706 4.640 0.000 0.000 0.314 34 D C -0.347 175.964 176.300 0.019 0.000 1.464 34 D CA -0.386 53.471 54.000 -0.239 0.000 0.797 34 D CB -0.258 40.437 40.800 -0.175 0.000 1.149 34 D HN 0.052 nan 8.370 nan 0.000 0.455 35 T N -2.487 112.210 114.554 0.238 0.000 2.853 35 T HA 0.637 4.987 4.350 0.000 0.000 0.311 35 T C -1.532 173.436 174.700 0.448 0.000 1.307 35 T CA -0.916 61.395 62.100 0.351 0.000 1.019 35 T CB 2.037 71.079 68.868 0.291 0.000 1.264 35 T HN 0.032 nan 8.240 nan 0.000 0.497 36 L N 0.902 122.358 121.223 0.388 0.000 2.436 36 L HA 0.674 5.014 4.340 0.000 0.000 0.268 36 L C -0.878 176.161 176.870 0.283 0.000 0.974 36 L CA -0.297 54.718 54.840 0.292 0.000 0.826 36 L CB 1.973 44.178 42.059 0.243 0.000 1.291 36 L HN 0.907 nan 8.230 nan 0.000 0.406 37 E N 2.968 123.336 120.200 0.281 0.000 2.238 37 E HA 0.884 5.234 4.350 0.000 0.000 0.267 37 E C -1.340 175.343 176.600 0.139 0.000 0.887 37 E CA -1.020 55.516 56.400 0.226 0.000 0.769 37 E CB 2.321 32.172 29.700 0.251 0.000 1.187 37 E HN 0.673 nan 8.360 nan 0.000 0.416 38 A N 1.354 124.171 122.820 -0.004 0.000 2.574 38 A HA 0.613 4.934 4.320 0.000 0.000 0.297 38 A C -0.533 176.977 177.584 -0.124 0.000 1.062 38 A CA -0.792 51.127 52.037 -0.195 0.000 0.686 38 A CB 1.564 20.145 19.000 -0.698 0.000 1.285 38 A HN 0.556 nan 8.150 nan 0.000 0.403 39 T N -0.732 113.755 114.554 -0.113 0.000 2.952 39 T HA 0.796 5.146 4.350 0.000 0.000 0.286 39 T C -0.141 174.511 174.700 -0.081 0.000 1.024 39 T CA -0.597 61.468 62.100 -0.059 0.000 1.029 39 T CB 1.467 70.322 68.868 -0.021 0.000 1.094 39 T HN 1.203 nan 8.240 nan 0.000 0.515 40 M N 1.993 121.568 119.600 -0.043 0.000 2.365 40 M HA 0.441 4.921 4.480 0.000 0.000 0.287 40 M C -2.990 173.302 176.300 -0.014 0.000 1.154 40 M CA -2.075 53.202 55.300 -0.039 0.000 0.941 40 M CB 2.739 35.313 32.600 -0.044 0.000 1.704 40 M HN 0.447 nan 8.290 nan 0.000 0.479 41 P HA 0.176 nan 4.420 nan 0.000 0.278 41 P C -1.026 176.277 177.300 0.004 0.000 1.238 41 P CA -0.338 62.763 63.100 0.001 0.000 0.794 41 P CB 1.110 32.812 31.700 0.002 0.000 0.955 42 V N 3.824 123.744 119.914 0.009 0.000 2.247 42 V HA 0.199 4.319 4.120 0.000 0.000 0.262 42 V C 0.353 176.454 176.094 0.012 0.000 1.096 42 V CA 0.152 62.460 62.300 0.013 0.000 0.895 42 V CB -0.301 31.532 31.823 0.017 0.000 1.141 42 V HN 0.720 nan 8.190 nan 0.000 0.478 43 D N 2.050 122.455 120.400 0.009 0.000 2.867 43 D HA 0.226 4.866 4.640 0.000 0.000 0.308 43 D C 1.402 177.703 176.300 0.003 0.000 1.202 43 D CA 0.149 54.153 54.000 0.007 0.000 1.035 43 D CB 0.703 41.507 40.800 0.006 0.000 1.427 43 D HN 0.181 nan 8.370 nan 0.000 0.570 44 S N -0.693 115.006 115.700 -0.002 0.000 2.420 44 S HA -0.248 4.222 4.470 0.000 0.000 0.237 44 S C 1.479 176.070 174.600 -0.016 0.000 1.023 44 S CA 1.004 59.198 58.200 -0.009 0.000 0.991 44 S CB -0.551 62.642 63.200 -0.012 0.000 0.792 44 S HN 0.493 nan 8.310 nan 0.000 0.488 45 R N 0.765 121.257 120.500 -0.014 0.000 2.276 45 R HA 0.090 4.430 4.340 0.000 0.000 0.196 45 R C 1.563 177.845 176.300 -0.031 0.000 0.961 45 R CA 1.286 57.372 56.100 -0.024 0.000 1.024 45 R CB -0.074 30.220 30.300 -0.010 0.000 0.940 45 R HN 0.793 nan 8.270 nan 0.000 0.480 46 T N -3.350 111.195 114.554 -0.015 0.000 3.058 46 T HA 0.251 4.601 4.350 0.000 0.000 0.278 46 T C 0.422 175.142 174.700 0.034 0.000 0.974 46 T CA -0.453 61.641 62.100 -0.010 0.000 0.893 46 T CB 0.545 69.412 68.868 -0.002 0.000 1.138 46 T HN -0.125 nan 8.240 nan 0.000 0.529 47 K N 1.975 122.395 120.400 0.034 0.000 2.098 47 K HA 0.507 4.827 4.320 0.000 0.000 0.257 47 K C 0.008 176.662 176.600 0.089 0.000 0.999 47 K CA -0.761 55.558 56.287 0.054 0.000 0.924 47 K CB 0.879 33.392 32.500 0.022 0.000 1.028 47 K HN 0.339 nan 8.250 nan 0.000 0.466 48 Q N 0.658 120.495 119.800 0.062 0.000 2.185 48 Q HA 0.248 4.589 4.340 0.000 0.000 0.225 48 Q C -2.203 173.725 176.000 -0.121 0.000 0.983 48 Q CA -1.581 54.223 55.803 0.002 0.000 0.950 48 Q CB -0.230 28.410 28.738 -0.162 0.000 1.176 48 Q HN 0.171 nan 8.270 nan 0.000 0.510 49 P HA -0.168 nan 4.420 nan 0.000 0.219 49 P C -0.445 176.506 177.300 -0.582 0.000 1.145 49 P CA 1.324 64.117 63.100 -0.512 0.000 0.813 49 P CB 0.054 31.297 31.700 -0.762 0.000 0.771 50 F N -2.469 117.469 119.950 -0.020 0.000 2.639 50 F HA 0.434 4.961 4.527 0.000 0.000 0.300 50 F C 1.774 177.565 175.800 -0.015 0.000 1.109 50 F CA 0.231 58.219 58.000 -0.019 0.000 1.335 50 F CB -0.540 38.444 39.000 -0.027 0.000 1.014 50 F HN -0.046 nan 8.300 nan 0.000 0.537 51 G N 0.317 109.164 108.800 0.077 0.000 2.176 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 51 G C 0.151 175.082 174.900 0.053 0.000 0.979 51 G CA 0.016 45.151 45.100 0.057 0.000 0.641 51 G HN 0.296 nan 8.290 nan 0.000 0.530 52 L N -0.016 121.244 121.223 0.062 0.000 2.358 52 L HA 0.709 5.049 4.340 0.000 0.000 0.268 52 L C 0.866 177.750 176.870 0.024 0.000 1.032 52 L CA -1.445 53.419 54.840 0.039 0.000 0.805 52 L CB 1.131 43.213 42.059 0.039 0.000 1.253 52 L HN 0.098 nan 8.230 nan 0.000 0.452 53 L N 1.873 123.104 121.223 0.013 0.000 2.584 53 L HA 0.020 4.361 4.340 0.000 0.000 0.272 53 L C 0.371 177.244 176.870 0.006 0.000 1.195 53 L CA 0.559 55.408 54.840 0.016 0.000 0.920 53 L CB -0.329 41.733 42.059 0.006 0.000 1.173 53 L HN 0.391 nan 8.230 nan 0.000 0.489 54 H N 4.028 123.058 119.070 -0.066 0.000 2.886 54 H HA 0.071 4.627 4.556 0.000 0.000 0.329 54 H C 1.104 176.343 175.328 -0.147 0.000 1.044 54 H CA 0.842 56.836 56.048 -0.089 0.000 1.456 54 H CB 1.407 31.132 29.762 -0.061 0.000 1.464 54 H HN 0.868 nan 8.280 nan 0.000 0.573 55 G N 3.363 112.068 108.800 -0.159 0.000 2.432 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 55 G C 1.664 176.622 174.900 0.097 0.000 1.135 55 G CA 0.556 45.426 45.100 -0.383 0.000 0.767 55 G HN 0.709 nan 8.290 nan 0.000 0.550 56 G N 0.935 109.968 108.800 0.388 0.000 2.432 56 G HA2 0.080 4.040 3.960 0.000 0.000 0.219 56 G HA3 0.080 4.040 3.960 0.000 0.000 0.219 56 G C 1.983 176.916 174.900 0.055 0.000 1.135 56 G CA 1.399 46.614 45.100 0.193 0.000 0.767 56 G HN 0.612 nan 8.290 nan 0.000 0.550 57 A N 0.769 123.607 122.820 0.030 0.000 1.898 57 A HA 0.046 4.366 4.320 0.000 0.000 0.216 57 A C 2.681 180.279 177.584 0.023 0.000 1.181 57 A CA 2.114 54.145 52.037 -0.010 0.000 0.620 57 A CB -0.603 18.393 19.000 -0.008 0.000 0.819 57 A HN 0.285 nan 8.150 nan 0.000 0.442 58 S N -0.446 115.285 115.700 0.051 0.000 2.383 58 S HA -0.133 4.337 4.470 0.000 0.000 0.229 58 S C 1.841 176.485 174.600 0.072 0.000 1.030 58 S CA 1.509 59.745 58.200 0.061 0.000 1.002 58 S CB -0.364 62.895 63.200 0.099 0.000 0.829 58 S HN 0.358 nan 8.310 nan 0.000 0.467 59 V N 1.180 121.153 119.914 0.099 0.000 2.548 59 V HA -0.076 4.044 4.120 0.000 0.000 0.249 59 V C 2.211 178.333 176.094 0.048 0.000 1.055 59 V CA 1.083 63.434 62.300 0.084 0.000 1.065 59 V CB -0.612 31.274 31.823 0.106 0.000 0.681 59 V HN 0.333 nan 8.190 nan 0.000 0.462 60 V N -0.136 119.796 119.914 0.029 0.000 2.407 60 V HA -0.221 3.899 4.120 0.000 0.000 0.248 60 V C 2.358 178.453 176.094 0.002 0.000 1.055 60 V CA 1.858 64.165 62.300 0.011 0.000 1.049 60 V CB -0.540 31.280 31.823 -0.006 0.000 0.662 60 V HN 0.499 nan 8.190 nan 0.000 0.455 61 L N 0.987 122.207 121.223 -0.005 0.000 2.017 61 L HA -0.069 4.271 4.340 0.000 0.000 0.208 61 L C 2.497 179.359 176.870 -0.013 0.000 1.073 61 L CA 2.379 57.201 54.840 -0.031 0.000 0.745 61 L CB -1.103 40.939 42.059 -0.029 0.000 0.894 61 L HN 0.215 nan 8.230 nan 0.000 0.432 62 A N -0.748 122.082 122.820 0.017 0.000 1.865 62 A HA -0.313 4.007 4.320 0.000 0.000 0.217 62 A C 2.353 179.960 177.584 0.038 0.000 1.191 62 A CA 2.083 54.142 52.037 0.037 0.000 0.623 62 A CB -0.889 18.142 19.000 0.052 0.000 0.826 62 A HN 0.607 nan 8.150 nan 0.000 0.444 63 E N -0.420 119.801 120.200 0.036 0.000 2.150 63 E HA -0.109 4.241 4.350 0.000 0.000 0.193 63 E C 2.158 178.771 176.600 0.022 0.000 0.985 63 E CA 1.097 57.518 56.400 0.034 0.000 0.814 63 E CB -0.050 29.672 29.700 0.038 0.000 0.752 63 E HN 0.576 nan 8.360 nan 0.000 0.466 64 S N 0.292 116.006 115.700 0.023 0.000 2.368 64 S HA -0.130 4.340 4.470 0.000 0.000 0.225 64 S C 1.887 176.550 174.600 0.105 0.000 1.030 64 S CA 1.089 59.317 58.200 0.047 0.000 0.999 64 S CB -0.154 63.057 63.200 0.018 0.000 0.844 64 S HN 0.304 nan 8.310 nan 0.000 0.459 65 I N 1.199 121.811 120.570 0.069 0.000 2.286 65 I HA -0.056 4.114 4.170 0.000 0.000 0.245 65 I C 2.698 178.804 176.117 -0.020 0.000 1.104 65 I CA 1.058 62.441 61.300 0.139 0.000 1.397 65 I CB -0.838 37.213 38.000 0.084 0.000 1.072 65 I HN 0.350 nan 8.210 nan 0.000 0.417 66 G N 0.279 109.027 108.800 -0.087 0.000 2.408 66 G HA2 -0.197 3.764 3.960 0.000 0.000 0.217 66 G HA3 -0.197 3.764 3.960 0.000 0.000 0.217 66 G C 1.750 176.417 174.900 -0.388 0.000 1.150 66 G CA 0.884 45.803 45.100 -0.302 0.000 0.776 66 G HN 0.346 nan 8.290 nan 0.000 0.542 67 S N 0.345 115.957 115.700 -0.147 0.000 2.348 67 S HA -0.172 4.298 4.470 0.000 0.000 0.221 67 S C 2.718 177.262 174.600 -0.094 0.000 1.033 67 S CA 1.834 59.985 58.200 -0.082 0.000 1.010 67 S CB -0.636 62.551 63.200 -0.022 0.000 0.891 67 S HN 0.510 nan 8.310 nan 0.000 0.442 68 V N 0.994 120.847 119.914 -0.101 0.000 2.343 68 V HA -0.071 4.049 4.120 0.000 0.000 0.247 68 V C 2.380 178.383 176.094 -0.152 0.000 1.051 68 V CA 1.512 63.742 62.300 -0.118 0.000 1.036 68 V CB -1.613 30.080 31.823 -0.217 0.000 0.654 68 V HN 0.423 nan 8.190 nan 0.000 0.451 69 A N 1.465 124.101 122.820 -0.306 0.000 1.902 69 A HA 0.018 4.338 4.320 0.000 0.000 0.217 69 A C 2.413 179.844 177.584 -0.254 0.000 1.181 69 A CA 2.124 53.928 52.037 -0.387 0.000 0.623 69 A CB -1.538 16.968 19.000 -0.824 0.000 0.818 69 A HN 0.716 nan 8.150 nan 0.000 0.443 70 G N -1.591 106.992 108.800 -0.362 0.000 2.421 70 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 70 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 70 G C 1.528 176.552 174.900 0.206 0.000 1.171 70 G CA 1.285 46.477 45.100 0.154 0.000 0.775 70 G HN 0.577 nan 8.290 nan 0.000 0.543 71 Y N 1.453 121.759 120.300 0.010 0.000 2.053 71 Y HA -0.134 4.416 4.550 0.000 0.000 0.277 71 Y C 2.549 178.475 175.900 0.043 0.000 1.159 71 Y CA 1.624 59.729 58.100 0.009 0.000 1.125 71 Y CB -0.548 37.876 38.460 -0.060 0.000 0.969 71 Y HN 0.099 nan 8.280 nan 0.000 0.492 72 L N -0.826 120.366 121.223 -0.053 0.000 2.450 72 L HA -0.282 4.058 4.340 0.000 0.000 0.225 72 L C 1.777 178.748 176.870 0.168 0.000 1.145 72 L CA 0.865 55.662 54.840 -0.072 0.000 0.801 72 L CB -0.725 41.218 42.059 -0.194 0.000 0.924 72 L HN 0.380 nan 8.230 nan 0.000 0.447 73 C N -0.897 118.537 119.300 0.223 0.000 2.780 73 C HA 0.162 4.622 4.460 0.000 0.000 0.287 73 C C 1.626 176.655 174.990 0.065 0.000 1.288 73 C CA 0.092 59.246 59.018 0.226 0.000 1.713 73 C CB -1.174 26.782 27.740 0.360 0.000 1.955 73 C HN 0.585 nan 8.230 nan 0.000 0.613 74 T N -1.177 113.351 114.554 -0.044 0.000 2.678 74 T HA 0.747 5.097 4.350 0.000 0.000 0.260 74 T C -0.832 173.784 174.700 -0.140 0.000 0.932 74 T CA -0.366 61.689 62.100 -0.076 0.000 1.043 74 T CB 1.602 70.427 68.868 -0.073 0.000 1.413 74 T HN 0.536 nan 8.240 nan 0.000 0.568 75 E N -1.757 118.370 120.200 -0.122 0.000 2.417 75 E HA 0.503 4.853 4.350 0.000 0.000 0.280 75 E C 0.290 176.855 176.600 -0.059 0.000 1.112 75 E CA -0.821 55.512 56.400 -0.112 0.000 0.863 75 E CB 0.480 30.141 29.700 -0.066 0.000 1.346 75 E HN 1.457 nan 8.360 nan 0.000 0.443 76 G N 1.393 110.171 108.800 -0.037 0.000 2.547 76 G HA2 -0.369 3.592 3.960 0.000 0.000 0.271 76 G HA3 -0.369 3.592 3.960 0.000 0.000 0.271 76 G C 0.400 175.313 174.900 0.021 0.000 1.209 76 G CA 0.488 45.586 45.100 -0.004 0.000 0.959 76 G HN 0.678 nan 8.290 nan 0.000 0.563 77 E N 1.279 121.497 120.200 0.030 0.000 2.502 77 E HA 0.062 4.413 4.350 0.000 0.000 0.194 77 E C 1.099 177.738 176.600 0.065 0.000 1.062 77 E CA 0.062 56.493 56.400 0.051 0.000 0.867 77 E CB 0.045 29.768 29.700 0.038 0.000 0.888 77 E HN 0.525 nan 8.360 nan 0.000 0.510 78 Q N 1.199 121.027 119.800 0.048 0.000 2.395 78 Q HA 0.143 4.483 4.340 0.000 0.000 0.271 78 Q C -0.278 175.790 176.000 0.113 0.000 1.026 78 Q CA 0.864 56.700 55.803 0.055 0.000 0.900 78 Q CB 0.697 29.447 28.738 0.020 0.000 1.266 78 Q HN -0.034 nan 8.270 nan 0.000 0.430 79 K N 0.184 120.660 120.400 0.128 0.000 2.556 79 K HA 0.464 4.785 4.320 0.000 0.000 0.274 79 K C -1.251 175.440 176.600 0.151 0.000 0.966 79 K CA -0.699 55.706 56.287 0.196 0.000 0.865 79 K CB 2.014 34.605 32.500 0.152 0.000 1.444 79 K HN 0.475 nan 8.250 nan 0.000 0.433 80 V N -1.511 118.506 119.914 0.171 0.000 2.732 80 V HA 0.777 4.897 4.120 0.000 0.000 0.310 80 V C -0.698 175.461 176.094 0.109 0.000 1.053 80 V CA -0.698 61.688 62.300 0.144 0.000 0.957 80 V CB 1.708 33.635 31.823 0.174 0.000 1.018 80 V HN 0.493 nan 8.190 nan 0.000 0.452 81 V N 3.087 123.064 119.914 0.105 0.000 2.577 81 V HA 0.836 4.956 4.120 0.000 0.000 0.303 81 V C 0.606 176.756 176.094 0.093 0.000 1.042 81 V CA 0.335 62.684 62.300 0.082 0.000 0.872 81 V CB 1.418 33.281 31.823 0.067 0.000 0.998 81 V HN 1.477 nan 8.190 nan 0.000 0.423 82 G N 5.486 114.334 108.800 0.080 0.000 2.361 82 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 82 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 82 G C 0.400 175.344 174.900 0.075 0.000 1.261 82 G CA -0.249 44.904 45.100 0.088 0.000 0.897 82 G HN 0.824 nan 8.290 nan 0.000 0.499 83 L N 0.946 122.217 121.223 0.081 0.000 2.269 83 L HA 0.384 4.724 4.340 0.000 0.000 0.200 83 L C 1.083 177.983 176.870 0.051 0.000 1.069 83 L CA 0.602 55.477 54.840 0.059 0.000 0.804 83 L CB 0.169 42.259 42.059 0.051 0.000 0.987 83 L HN 0.417 nan 8.230 nan 0.000 0.468 84 E N 0.060 120.297 120.200 0.061 0.000 2.366 84 E HA 0.485 4.835 4.350 0.000 0.000 0.278 84 E C -1.768 174.872 176.600 0.067 0.000 0.923 84 E CA -0.507 55.924 56.400 0.053 0.000 0.761 84 E CB 3.557 33.281 29.700 0.040 0.000 1.231 84 E HN 0.011 nan 8.360 nan 0.000 0.443 85 I N 2.672 123.276 120.570 0.056 0.000 2.752 85 I HA 0.441 4.611 4.170 0.000 0.000 0.295 85 I C -1.816 174.326 176.117 0.041 0.000 1.219 85 I CA -0.504 60.832 61.300 0.060 0.000 1.030 85 I CB 1.778 39.816 38.000 0.063 0.000 1.259 85 I HN 0.635 nan 8.210 nan 0.000 0.423 86 N N 5.804 124.523 118.700 0.032 0.000 2.455 86 N HA 0.949 5.689 4.740 0.000 0.000 0.278 86 N C -1.560 173.939 175.510 -0.018 0.000 1.291 86 N CA -0.658 52.395 53.050 0.004 0.000 0.780 86 N CB 2.321 40.809 38.487 0.001 0.000 1.520 86 N HN 0.774 nan 8.380 nan 0.000 0.486 87 A N 0.381 123.156 122.820 -0.075 0.000 2.599 87 A HA 0.646 4.967 4.320 0.000 0.000 0.294 87 A C -1.902 175.514 177.584 -0.280 0.000 1.055 87 A CA -0.875 51.079 52.037 -0.139 0.000 0.683 87 A CB 1.016 19.948 19.000 -0.113 0.000 1.278 87 A HN 0.769 nan 8.150 nan 0.000 0.412 88 N N 1.216 119.761 118.700 -0.258 0.000 2.372 88 N HA 0.535 5.275 4.740 0.000 0.000 0.285 88 N C -1.427 173.933 175.510 -0.250 0.000 1.008 88 N CA -0.556 52.334 53.050 -0.266 0.000 0.880 88 N CB 1.047 39.463 38.487 -0.118 0.000 1.239 88 N HN 0.601 nan 8.380 nan 0.000 0.484 89 H N 1.609 120.672 119.070 -0.011 0.000 2.705 89 H HA 0.152 4.708 4.556 0.000 0.000 0.291 89 H C 0.922 176.241 175.328 -0.016 0.000 1.085 89 H CA -0.357 55.682 56.048 -0.015 0.000 1.357 89 H CB 0.807 30.564 29.762 -0.008 0.000 1.419 89 H HN 0.423 nan 8.280 nan 0.000 0.462 90 V N 1.076 121.034 119.914 0.073 0.000 3.661 90 V HA 0.362 4.482 4.120 0.000 0.000 0.271 90 V C 0.795 176.909 176.094 0.033 0.000 1.315 90 V CA 0.195 62.516 62.300 0.035 0.000 1.072 90 V CB 0.380 32.207 31.823 0.007 0.000 0.830 90 V HN 0.497 nan 8.190 nan 0.000 0.443 91 R N 0.707 121.230 120.500 0.038 0.000 2.629 91 R HA 0.535 4.876 4.340 0.000 0.000 0.266 91 R C -0.963 175.352 176.300 0.025 0.000 1.051 91 R CA 0.322 56.438 56.100 0.028 0.000 0.895 91 R CB 2.309 32.624 30.300 0.025 0.000 1.246 91 R HN 0.483 nan 8.270 nan 0.000 0.459 92 S N 1.437 117.147 115.700 0.017 0.000 2.654 92 S HA 0.832 5.302 4.470 0.000 0.000 0.283 92 S C -0.414 174.195 174.600 0.015 0.000 1.180 92 S CA -0.763 57.442 58.200 0.009 0.000 1.021 92 S CB 2.013 65.215 63.200 0.004 0.000 1.018 92 S HN 0.678 nan 8.310 nan 0.000 0.532 93 A N 0.979 123.807 122.820 0.014 0.000 2.355 93 A HA 0.747 5.067 4.320 0.000 0.000 0.317 93 A C 0.436 178.032 177.584 0.020 0.000 1.094 93 A CA -1.184 50.866 52.037 0.021 0.000 0.764 93 A CB 1.178 20.193 19.000 0.024 0.000 1.230 93 A HN 1.021 nan 8.150 nan 0.000 0.448 94 R N 0.722 121.235 120.500 0.022 0.000 2.419 94 R HA 0.346 4.687 4.340 0.000 0.000 0.235 94 R C 0.176 176.488 176.300 0.021 0.000 0.899 94 R CA 0.651 56.764 56.100 0.023 0.000 1.048 94 R CB 0.229 30.543 30.300 0.023 0.000 1.182 94 R HN 0.723 nan 8.270 nan 0.000 0.544 95 E N -0.762 119.450 120.200 0.021 0.000 2.454 95 E HA 0.561 4.911 4.350 0.000 0.000 0.279 95 E C -0.170 176.441 176.600 0.019 0.000 1.029 95 E CA -1.134 55.277 56.400 0.018 0.000 0.831 95 E CB 0.858 30.568 29.700 0.017 0.000 1.405 95 E HN 0.090 nan 8.360 nan 0.000 0.463 96 G N 0.690 109.500 108.800 0.017 0.000 2.509 96 G HA2 -0.254 3.706 3.960 0.000 0.000 0.259 96 G HA3 -0.254 3.706 3.960 0.000 0.000 0.259 96 G C -0.644 174.266 174.900 0.016 0.000 1.169 96 G CA 0.150 45.261 45.100 0.017 0.000 0.953 96 G HN 0.664 nan 8.290 nan 0.000 0.563 97 R N -0.771 119.741 120.500 0.020 0.000 2.725 97 R HA 0.627 4.967 4.340 0.000 0.000 0.277 97 R C -0.032 176.287 176.300 0.031 0.000 0.987 97 R CA -0.373 55.738 56.100 0.019 0.000 0.901 97 R CB 2.451 32.759 30.300 0.012 0.000 1.207 97 R HN 1.114 nan 8.270 nan 0.000 0.463 98 V N -0.848 119.085 119.914 0.032 0.000 2.966 98 V HA 0.660 4.780 4.120 0.000 0.000 0.317 98 V C -0.234 175.896 176.094 0.059 0.000 1.070 98 V CA -0.956 61.377 62.300 0.054 0.000 1.008 98 V CB 1.767 33.615 31.823 0.042 0.000 1.070 98 V HN 0.752 nan 8.190 nan 0.000 0.457 99 R N 1.263 121.831 120.500 0.113 0.000 2.480 99 R HA 0.652 4.993 4.340 0.000 0.000 0.306 99 R C -0.134 176.273 176.300 0.178 0.000 0.958 99 R CA -0.184 55.989 56.100 0.122 0.000 0.861 99 R CB 1.640 32.019 30.300 0.131 0.000 1.171 99 R HN 1.190 nan 8.270 nan 0.000 0.445 100 G N 2.412 111.274 108.800 0.104 0.000 2.332 100 G HA2 0.467 4.427 3.960 0.000 0.000 0.310 100 G HA3 0.467 4.427 3.960 0.000 0.000 0.310 100 G C -1.033 173.970 174.900 0.171 0.000 1.123 100 G CA -0.372 44.796 45.100 0.113 0.000 0.873 100 G HN 0.377 nan 8.290 nan 0.000 0.460 101 V N 1.985 122.044 119.914 0.242 0.000 2.407 101 V HA 0.363 4.483 4.120 0.000 0.000 0.291 101 V C -0.238 176.004 176.094 0.247 0.000 1.018 101 V CA -0.979 61.481 62.300 0.267 0.000 0.842 101 V CB 1.252 33.277 31.823 0.336 0.000 0.996 101 V HN 0.888 nan 8.190 nan 0.000 0.426 102 C N 7.084 126.534 119.300 0.251 0.000 2.351 102 C HA 0.880 5.340 4.460 0.000 0.000 0.326 102 C C -0.173 175.039 174.990 0.369 0.000 1.272 102 C CA -0.598 58.592 59.018 0.287 0.000 1.650 102 C CB 0.321 28.197 27.740 0.227 0.000 2.257 102 C HN 1.063 nan 8.230 nan 0.000 0.505 103 K N 6.526 127.170 120.400 0.407 0.000 2.508 103 K HA 0.759 5.079 4.320 0.000 0.000 0.260 103 K C -3.198 173.587 176.600 0.308 0.000 0.949 103 K CA -1.327 55.172 56.287 0.354 0.000 0.834 103 K CB 2.091 34.707 32.500 0.194 0.000 1.365 103 K HN 0.411 nan 8.250 nan 0.000 0.437 104 P HA 0.157 nan 4.420 nan 0.000 0.277 104 P C -0.253 176.870 177.300 -0.294 0.000 1.240 104 P CA -0.585 62.190 63.100 -0.542 0.000 0.798 104 P CB 1.215 32.427 31.700 -0.813 0.000 0.979 105 L N -0.185 120.841 121.223 -0.328 0.000 2.803 105 L HA 0.296 4.636 4.340 0.000 0.000 0.246 105 L C 0.372 177.187 176.870 -0.093 0.000 1.100 105 L CA 0.249 55.004 54.840 -0.142 0.000 0.919 105 L CB 0.102 42.122 42.059 -0.065 0.000 1.285 105 L HN 0.531 nan 8.230 nan 0.000 0.522 106 H N 0.188 119.049 119.070 -0.349 0.000 3.151 106 H HA 0.485 5.041 4.556 0.000 0.000 0.333 106 H C -1.779 173.316 175.328 -0.388 0.000 1.093 106 H CA -0.634 55.234 56.048 -0.300 0.000 1.342 106 H CB 0.998 30.639 29.762 -0.201 0.000 1.983 106 H HN -0.110 nan 8.280 nan 0.000 0.503 107 L N 5.234 125.924 121.223 -0.888 0.000 2.442 107 L HA 0.610 4.951 4.340 0.000 0.000 0.261 107 L C 0.692 177.098 176.870 -0.772 0.000 1.000 107 L CA -0.428 53.989 54.840 -0.705 0.000 0.882 107 L CB 1.554 43.367 42.059 -0.410 0.000 1.207 107 L HN 0.752 nan 8.230 nan 0.000 0.443 108 G N 0.132 108.385 108.800 -0.912 0.000 2.613 108 G HA2 0.371 4.331 3.960 0.000 0.000 0.303 108 G HA3 0.371 4.331 3.960 0.000 0.000 0.303 108 G C 0.825 175.574 174.900 -0.252 0.000 1.312 108 G CA 0.167 44.954 45.100 -0.521 0.000 1.036 108 G HN 0.509 nan 8.290 nan 0.000 0.513 109 S N -1.409 114.218 115.700 -0.122 0.000 2.496 109 S HA 0.013 4.483 4.470 0.000 0.000 0.224 109 S C 1.834 176.429 174.600 -0.009 0.000 0.996 109 S CA 0.451 58.620 58.200 -0.053 0.000 0.927 109 S CB 0.040 63.227 63.200 -0.021 0.000 0.774 109 S HN 0.539 nan 8.310 nan 0.000 0.524 110 R N 0.610 121.119 120.500 0.015 0.000 2.221 110 R HA 0.328 4.669 4.340 0.000 0.000 0.195 110 R C 0.757 177.170 176.300 0.189 0.000 0.956 110 R CA 0.647 56.817 56.100 0.116 0.000 1.064 110 R CB 0.161 30.579 30.300 0.197 0.000 1.049 110 R HN 0.709 nan 8.270 nan 0.000 0.534 111 H N -0.879 118.215 119.070 0.040 0.000 2.960 111 H HA 0.454 5.010 4.556 0.000 0.000 0.323 111 H C -1.446 173.886 175.328 0.006 0.000 1.326 111 H CA -1.089 54.994 56.048 0.058 0.000 1.124 111 H CB 1.239 31.055 29.762 0.089 0.000 1.853 111 H HN -0.100 nan 8.280 nan 0.000 0.536 112 Q N 0.464 120.346 119.800 0.137 0.000 2.456 112 Q HA 0.612 4.953 4.340 0.000 0.000 0.284 112 Q C -1.440 174.612 176.000 0.087 0.000 1.061 112 Q CA -1.211 54.564 55.803 -0.046 0.000 0.799 112 Q CB 3.702 32.445 28.738 0.009 0.000 1.445 112 Q HN 0.394 nan 8.270 nan 0.000 0.411 113 V N 0.888 120.726 119.914 -0.127 0.000 2.531 113 V HA 0.534 4.655 4.120 0.000 0.000 0.301 113 V C -1.484 174.449 176.094 -0.268 0.000 1.034 113 V CA -0.690 61.596 62.300 -0.025 0.000 0.865 113 V CB 0.952 32.809 31.823 0.056 0.000 0.995 113 V HN 0.660 nan 8.190 nan 0.000 0.424 114 W N 2.445 123.800 121.300 0.092 0.000 2.702 114 W HA 0.658 5.318 4.660 0.000 0.000 0.331 114 W C -0.096 176.469 176.519 0.076 0.000 1.049 114 W CA -0.468 56.928 57.345 0.085 0.000 1.230 114 W CB 1.658 31.178 29.460 0.100 0.000 1.408 114 W HN 0.498 nan 8.180 nan 0.000 0.492 115 Q N 2.915 122.894 119.800 0.297 0.000 2.307 115 Q HA 0.633 4.973 4.340 0.000 0.000 0.262 115 Q C -1.411 174.721 176.000 0.220 0.000 0.961 115 Q CA -0.614 55.308 55.803 0.199 0.000 0.882 115 Q CB 0.972 29.788 28.738 0.130 0.000 1.264 115 Q HN 0.517 nan 8.270 nan 0.000 0.446 116 I N 3.392 124.058 120.570 0.160 0.000 2.418 116 I HA 0.284 4.455 4.170 0.000 0.000 0.287 116 I C -0.614 175.538 176.117 0.060 0.000 1.008 116 I CA -0.231 61.150 61.300 0.135 0.000 1.104 116 I CB 1.970 40.039 38.000 0.114 0.000 1.264 116 I HN 0.569 nan 8.210 nan 0.000 0.438 117 E N 6.426 126.658 120.200 0.054 0.000 2.166 117 E HA 0.627 4.977 4.350 0.000 0.000 0.275 117 E C -0.925 175.521 176.600 -0.257 0.000 0.941 117 E CA -0.640 55.671 56.400 -0.148 0.000 0.784 117 E CB 2.393 32.016 29.700 -0.127 0.000 1.115 117 E HN 0.426 nan 8.360 nan 0.000 0.399 118 I N 3.598 123.916 120.570 -0.421 0.000 2.362 118 I HA 0.335 4.505 4.170 0.000 0.000 0.289 118 I C -0.800 175.035 176.117 -0.470 0.000 0.994 118 I CA -0.579 60.560 61.300 -0.269 0.000 1.158 118 I CB 0.603 38.547 38.000 -0.094 0.000 1.315 118 I HN 0.351 nan 8.210 nan 0.000 0.451 119 F N 3.297 123.269 119.950 0.036 0.000 2.507 119 F HA 0.404 4.931 4.527 0.000 0.000 0.327 119 F C 0.394 176.208 175.800 0.023 0.000 1.068 119 F CA -0.955 57.064 58.000 0.030 0.000 0.965 119 F CB 0.965 39.981 39.000 0.028 0.000 1.192 119 F HN 0.447 nan 8.300 nan 0.000 0.476 120 D N -0.310 120.213 120.400 0.204 0.000 2.451 120 D HA 0.098 4.739 4.640 0.000 0.000 0.259 120 D C 0.596 176.962 176.300 0.112 0.000 1.201 120 D CA -0.425 53.647 54.000 0.119 0.000 1.028 120 D CB 0.360 41.210 40.800 0.083 0.000 1.095 120 D HN 0.626 nan 8.370 nan 0.000 0.539 121 E N -0.933 119.309 120.200 0.070 0.000 2.331 121 E HA -0.140 4.210 4.350 0.000 0.000 0.199 121 E C 0.926 177.551 176.600 0.042 0.000 1.008 121 E CA 0.731 57.161 56.400 0.049 0.000 0.843 121 E CB 0.061 29.781 29.700 0.034 0.000 0.761 121 E HN 0.303 nan 8.360 nan 0.000 0.507 122 K N -0.607 119.825 120.400 0.053 0.000 2.374 122 K HA 0.088 4.408 4.320 0.000 0.000 0.196 122 K C 1.105 177.731 176.600 0.043 0.000 1.023 122 K CA 0.556 56.868 56.287 0.041 0.000 1.103 122 K CB 0.922 33.447 32.500 0.042 0.000 0.848 122 K HN 0.229 nan 8.250 nan 0.000 0.528 123 G N 2.047 110.887 108.800 0.066 0.000 2.143 123 G HA2 -0.309 3.652 3.960 0.000 0.000 0.249 123 G HA3 -0.309 3.652 3.960 0.000 0.000 0.249 123 G C -0.130 174.866 174.900 0.160 0.000 0.981 123 G CA -0.025 45.095 45.100 0.033 0.000 0.665 123 G HN 0.306 nan 8.290 nan 0.000 0.528 124 R N -0.601 120.030 120.500 0.218 0.000 2.404 124 R HA 0.579 4.919 4.340 0.000 0.000 0.291 124 R C 0.323 176.809 176.300 0.310 0.000 1.025 124 R CA -0.966 55.278 56.100 0.239 0.000 0.991 124 R CB 1.251 31.626 30.300 0.125 0.000 1.053 124 R HN 0.188 nan 8.270 nan 0.000 0.479 125 L N 2.243 123.612 121.223 0.243 0.000 2.513 125 L HA -0.021 4.319 4.340 0.000 0.000 0.272 125 L C 0.027 176.853 176.870 -0.073 0.000 1.187 125 L CA 0.623 55.411 54.840 -0.087 0.000 0.895 125 L CB 0.713 42.721 42.059 -0.084 0.000 1.147 125 L HN 0.802 nan 8.230 nan 0.000 0.483 126 C N 3.031 122.247 119.300 -0.139 0.000 3.123 126 C HA 0.375 4.836 4.460 0.000 0.000 0.399 126 C C 0.402 175.373 174.990 -0.032 0.000 1.320 126 C CA -0.402 58.589 59.018 -0.045 0.000 1.949 126 C CB -0.361 27.371 27.740 -0.014 0.000 2.692 126 C HN 0.862 nan 8.230 nan 0.000 0.623 127 C N 0.510 119.747 119.300 -0.105 0.000 3.006 127 C HA 0.656 5.117 4.460 0.000 0.000 0.359 127 C C -0.796 174.123 174.990 -0.118 0.000 1.103 127 C CA -0.268 58.724 59.018 -0.043 0.000 1.286 127 C CB 0.778 28.554 27.740 0.060 0.000 1.694 127 C HN 0.346 nan 8.230 nan 0.000 0.511 128 S N 3.164 118.811 115.700 -0.088 0.000 2.519 128 S HA 0.885 5.356 4.470 0.000 0.000 0.309 128 S C -0.452 174.120 174.600 -0.047 0.000 1.100 128 S CA 0.080 58.233 58.200 -0.078 0.000 1.059 128 S CB 1.074 64.236 63.200 -0.063 0.000 1.008 128 S HN 1.633 nan 8.310 nan 0.000 0.478 129 S N 4.663 120.356 115.700 -0.011 0.000 2.618 129 S HA 0.731 5.201 4.470 0.000 0.000 0.277 129 S C -1.227 173.405 174.600 0.054 0.000 1.138 129 S CA -1.013 57.195 58.200 0.012 0.000 0.844 129 S CB 1.632 64.846 63.200 0.023 0.000 1.127 129 S HN 0.734 nan 8.310 nan 0.000 0.474 130 R N 0.256 120.794 120.500 0.062 0.000 2.628 130 R HA 0.670 5.010 4.340 0.000 0.000 0.288 130 R C -1.913 174.458 176.300 0.118 0.000 0.980 130 R CA -0.814 55.344 56.100 0.097 0.000 0.891 130 R CB 1.928 32.271 30.300 0.072 0.000 1.188 130 R HN 0.671 nan 8.270 nan 0.000 0.450 131 L N 1.044 122.375 121.223 0.181 0.000 2.410 131 L HA 0.488 4.829 4.340 0.000 0.000 0.270 131 L C -1.093 175.922 176.870 0.242 0.000 0.983 131 L CA 0.029 54.986 54.840 0.195 0.000 0.822 131 L CB 2.506 44.690 42.059 0.208 0.000 1.285 131 L HN 0.491 nan 8.230 nan 0.000 0.409 132 T N 3.224 117.891 114.554 0.188 0.000 2.770 132 T HA 0.642 4.992 4.350 0.000 0.000 0.283 132 T C -0.199 174.619 174.700 0.197 0.000 0.988 132 T CA -0.322 61.895 62.100 0.194 0.000 0.957 132 T CB 1.035 69.978 68.868 0.125 0.000 0.930 132 T HN 0.805 nan 8.240 nan 0.000 0.443 133 T N 0.213 114.920 114.554 0.256 0.000 2.949 133 T HA 0.878 5.228 4.350 0.000 0.000 0.287 133 T C -0.474 174.356 174.700 0.217 0.000 1.034 133 T CA -1.075 61.160 62.100 0.224 0.000 1.018 133 T CB 1.808 70.838 68.868 0.270 0.000 1.135 133 T HN 0.632 nan 8.240 nan 0.000 0.532 134 A N 1.159 124.082 122.820 0.172 0.000 2.355 134 A HA 0.752 5.072 4.320 0.000 0.000 0.317 134 A C -0.386 177.282 177.584 0.140 0.000 1.094 134 A CA -1.078 51.056 52.037 0.161 0.000 0.764 134 A CB 0.639 19.704 19.000 0.108 0.000 1.230 134 A HN 0.887 nan 8.150 nan 0.000 0.448 135 I N 2.046 122.695 120.570 0.131 0.000 2.396 135 I HA 0.297 4.467 4.170 0.000 0.000 0.292 135 I C -0.652 175.515 176.117 0.083 0.000 0.999 135 I CA -0.155 61.206 61.300 0.102 0.000 1.310 135 I CB 1.137 39.184 38.000 0.078 0.000 1.404 135 I HN 0.453 nan 8.210 nan 0.000 0.496 136 L N 6.194 127.463 121.223 0.077 0.000 2.319 136 L HA 0.383 4.723 4.340 0.000 0.000 0.281 136 L C 0.250 177.153 176.870 0.054 0.000 1.005 136 L CA -0.822 54.056 54.840 0.062 0.000 0.828 136 L CB 1.226 43.322 42.059 0.061 0.000 1.227 136 L HN 0.542 nan 8.230 nan 0.000 0.415 137 E N 0.000 120.226 120.200 0.043 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.421 56.400 0.035 0.000 0.976 137 E CB 0.000 29.717 29.700 0.028 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440