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 1ncf_1_A DATA FIRST_RESID 11 DATA SEQUENCE MDSVcPQGKY IHPQNNSIcc TKcHKGTYLY NDcPGPGQDT DcREcESGSF DATA SEQUENCE TASENHLRHc LScSKcRKEM GQVEISScTV DRDTVcGcRK NQYRHYWSEN DATA SEQUENCE LFQcFNcSLc LNGTVHLScQ EKQNTVcTcH AGFFLRENEc 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.306 176.300 0.010 0.000 1.140 11 M CA 0.000 55.306 55.300 0.010 0.000 0.988 11 M CB 0.000 32.606 32.600 0.010 0.000 1.302 12 D N 3.217 123.623 120.400 0.009 0.000 2.730 12 D HA 0.430 5.079 4.640 0.015 0.000 0.225 12 D C 0.578 176.885 176.300 0.010 0.000 1.107 12 D CA 1.787 55.792 54.000 0.008 0.000 0.837 12 D CB 0.488 41.292 40.800 0.007 0.000 1.171 12 D HN 1.215 nan 8.370 nan 0.000 0.498 13 S N -0.191 115.514 115.700 0.009 0.000 2.638 13 S HA 0.389 4.868 4.470 0.015 0.000 0.274 13 S C 0.714 175.318 174.600 0.006 0.000 1.157 13 S CA -0.935 57.271 58.200 0.011 0.000 0.826 13 S CB 1.341 64.549 63.200 0.013 0.000 1.139 13 S HN 0.087 nan 8.310 nan 0.000 0.474 14 V N -0.266 119.653 119.914 0.007 0.000 2.323 14 V HA -0.005 4.124 4.120 0.015 0.000 0.244 14 V C 1.025 177.114 176.094 -0.009 0.000 1.041 14 V CA 1.171 63.472 62.300 0.002 0.000 1.025 14 V CB -0.494 31.332 31.823 0.006 0.000 0.656 14 V HN 0.925 nan 8.190 nan 0.000 0.451 15 c N 0.023 118.616 118.600 -0.012 0.000 2.365 15 c HA 0.517 5.097 4.570 0.015 0.000 0.349 15 c C -2.015 172.063 174.090 -0.020 0.000 1.191 15 c CA -1.250 55.061 56.329 -0.029 0.000 2.114 15 c CB 0.844 43.321 42.510 -0.054 0.000 2.367 15 c HN 0.305 nan 8.230 nan 0.000 0.530 16 P HA 0.058 nan 4.420 nan 0.000 0.270 16 P C -0.797 176.499 177.300 -0.007 0.000 1.227 16 P CA 0.011 63.103 63.100 -0.014 0.000 0.788 16 P CB 0.363 32.051 31.700 -0.019 0.000 0.926 17 Q N 1.209 121.010 119.800 0.002 0.000 2.286 17 Q HA 0.275 4.624 4.340 0.015 0.000 0.290 17 Q C 1.188 177.194 176.000 0.009 0.000 1.049 17 Q CA 1.785 57.594 55.803 0.010 0.000 0.923 17 Q CB -0.852 27.894 28.738 0.013 0.000 1.183 17 Q HN 0.744 nan 8.270 nan 0.000 0.383 18 G N 2.891 111.700 108.800 0.014 0.000 2.176 18 G HA2 -0.268 3.701 3.960 0.015 0.000 0.253 18 G HA3 -0.268 3.701 3.960 0.015 0.000 0.253 18 G C -0.245 174.659 174.900 0.008 0.000 0.979 18 G CA 0.374 45.479 45.100 0.009 0.000 0.641 18 G HN 0.552 nan 8.290 nan 0.000 0.530 19 K N -0.724 119.678 120.400 0.002 0.000 2.340 19 K HA 0.713 5.042 4.320 0.015 0.000 0.244 19 K C -0.526 176.068 176.600 -0.009 0.000 0.973 19 K CA -1.057 55.210 56.287 -0.032 0.000 0.828 19 K CB 1.804 34.246 32.500 -0.096 0.000 1.226 19 K HN 0.402 nan 8.250 nan 0.000 0.437 20 Y N -1.327 118.858 120.300 -0.191 0.000 2.570 20 Y HA 0.606 5.164 4.550 0.012 0.000 0.345 20 Y C -0.674 175.115 175.900 -0.186 0.000 1.014 20 Y CA -1.658 56.284 58.100 -0.264 0.000 1.063 20 Y CB 0.566 38.622 38.460 -0.673 0.000 1.272 20 Y HN 0.402 nan 8.280 nan 0.000 0.477 21 I N 3.432 123.947 120.570 -0.091 0.000 2.471 21 I HA 0.107 4.286 4.170 0.015 0.000 0.286 21 I C 0.246 176.339 176.117 -0.040 0.000 1.079 21 I CA 0.037 61.286 61.300 -0.085 0.000 1.398 21 I CB -0.141 37.866 38.000 0.012 0.000 1.403 21 I HN 0.761 nan 8.210 nan 0.000 0.530 22 H N 10.188 129.152 119.070 -0.175 0.000 3.070 22 H HA 0.082 4.645 4.556 0.011 0.000 0.313 22 H C -1.740 173.608 175.328 0.032 0.000 0.997 22 H CA -1.407 54.596 56.048 -0.076 0.000 1.438 22 H CB 0.996 30.700 29.762 -0.098 0.000 1.455 22 H HN 0.475 nan 8.280 nan 0.000 0.575 23 P HA -0.131 nan 4.420 nan 0.000 0.222 23 P C 0.623 178.060 177.300 0.227 0.000 1.147 23 P CA 1.012 64.240 63.100 0.213 0.000 0.790 23 P CB 0.585 32.376 31.700 0.151 0.000 0.780 24 Q N -1.258 118.769 119.800 0.378 0.000 2.356 24 Q HA 0.134 4.483 4.340 0.015 0.000 0.205 24 Q C 0.422 176.408 176.000 -0.025 0.000 0.901 24 Q CA 0.354 56.231 55.803 0.123 0.000 0.938 24 Q CB 0.047 28.828 28.738 0.073 0.000 1.081 24 Q HN 0.248 nan 8.270 nan 0.000 0.517 25 N N 0.236 118.920 118.700 -0.026 0.000 2.616 25 N HA 0.128 4.877 4.740 0.015 0.000 0.281 25 N C -0.656 174.848 175.510 -0.010 0.000 1.145 25 N CA -0.043 52.958 53.050 -0.082 0.000 0.919 25 N CB 0.581 38.934 38.487 -0.222 0.000 1.509 25 N HN -0.074 nan 8.380 nan 0.000 0.537 26 N N 0.260 118.959 118.700 -0.001 0.000 2.573 26 N HA -0.025 4.724 4.740 0.015 0.000 0.187 26 N C 0.489 175.992 175.510 -0.011 0.000 1.107 26 N CA 0.545 53.599 53.050 0.006 0.000 0.918 26 N CB 0.320 38.811 38.487 0.007 0.000 0.966 26 N HN 0.326 nan 8.380 nan 0.000 0.448 27 S N 0.088 115.772 115.700 -0.027 0.000 2.556 27 S HA 0.244 4.723 4.470 0.015 0.000 0.216 27 S C 0.326 174.902 174.600 -0.040 0.000 0.970 27 S CA 0.118 58.299 58.200 -0.032 0.000 0.912 27 S CB 0.469 63.648 63.200 -0.035 0.000 0.790 27 S HN 0.173 nan 8.310 nan 0.000 0.504 28 I N 0.844 121.390 120.570 -0.040 0.000 2.509 28 I HA 0.378 4.557 4.170 0.015 0.000 0.293 28 I C -0.835 175.241 176.117 -0.068 0.000 1.020 28 I CA -0.631 60.642 61.300 -0.045 0.000 1.088 28 I CB 1.908 39.881 38.000 -0.045 0.000 1.267 28 I HN 0.011 nan 8.210 nan 0.000 0.430 29 c N 4.497 123.026 118.600 -0.118 0.000 2.417 29 c HA 0.636 5.215 4.570 0.015 0.000 0.324 29 c C -0.013 173.905 174.090 -0.287 0.000 1.240 29 c CA -0.680 55.516 56.329 -0.222 0.000 1.632 29 c CB 0.655 43.073 42.510 -0.154 0.000 2.241 29 c HN 0.776 nan 8.230 nan 0.000 0.499 30 c N 1.770 120.025 118.600 -0.574 0.000 2.529 30 c HA 0.648 5.227 4.570 0.015 0.000 0.329 30 c C 0.637 174.492 174.090 -0.392 0.000 1.194 30 c CA -0.325 55.694 56.329 -0.517 0.000 1.779 30 c CB 1.386 43.458 42.510 -0.730 0.000 2.322 30 c HN 0.909 nan 8.230 nan 0.000 0.500 31 T N 2.808 117.285 114.554 -0.128 0.000 2.901 31 T HA 0.134 4.493 4.350 0.015 0.000 0.301 31 T C 0.330 175.098 174.700 0.112 0.000 1.012 31 T CA 0.190 62.280 62.100 -0.016 0.000 1.135 31 T CB 0.226 69.092 68.868 -0.004 0.000 0.936 31 T HN 0.529 nan 8.240 nan 0.000 0.539 32 K N 1.146 121.610 120.400 0.106 0.000 2.180 32 K HA 0.283 4.613 4.320 0.015 0.000 0.251 32 K C 0.019 176.582 176.600 -0.061 0.000 1.014 32 K CA -0.669 55.673 56.287 0.092 0.000 0.913 32 K CB 0.405 32.924 32.500 0.032 0.000 1.008 32 K HN 0.561 nan 8.250 nan 0.000 0.490 33 c N 1.737 120.303 118.600 -0.058 0.000 2.534 33 c HA 0.212 4.791 4.570 0.015 0.000 0.385 33 c C 0.577 174.572 174.090 -0.158 0.000 1.264 33 c CA -0.713 55.568 56.329 -0.080 0.000 2.342 33 c CB -0.405 42.087 42.510 -0.030 0.000 2.564 33 c HN 0.608 nan 8.230 nan 0.000 0.603 34 H N 1.140 120.229 119.070 0.030 0.000 2.508 34 H HA 0.225 4.790 4.556 0.014 0.000 0.358 34 H C 0.053 175.406 175.328 0.042 0.000 1.212 34 H CA -0.208 55.861 56.048 0.036 0.000 1.356 34 H CB 0.769 30.549 29.762 0.029 0.000 1.525 34 H HN 0.626 nan 8.280 nan 0.000 0.578 35 K N -0.298 120.212 120.400 0.183 0.000 2.485 35 K HA 0.208 4.537 4.320 0.015 0.000 0.277 35 K C 0.764 177.447 176.600 0.139 0.000 0.990 35 K CA 0.395 56.766 56.287 0.140 0.000 0.994 35 K CB 0.359 32.942 32.500 0.138 0.000 0.906 35 K HN 0.834 nan 8.250 nan 0.000 0.488 36 G N 1.154 110.034 108.800 0.134 0.000 2.194 36 G HA2 -0.268 3.701 3.960 0.015 0.000 0.236 36 G HA3 -0.268 3.701 3.960 0.015 0.000 0.236 36 G C 0.093 175.066 174.900 0.123 0.000 0.987 36 G CA 0.309 45.486 45.100 0.128 0.000 0.635 36 G HN 1.151 nan 8.290 nan 0.000 0.520 37 T N -1.699 112.926 114.554 0.119 0.000 2.887 37 T HA 0.785 5.144 4.350 0.015 0.000 0.292 37 T C -0.568 174.212 174.700 0.135 0.000 1.087 37 T CA -0.218 61.945 62.100 0.106 0.000 1.009 37 T CB 2.652 71.538 68.868 0.031 0.000 1.203 37 T HN 1.588 nan 8.240 nan 0.000 0.518 38 Y N 0.051 120.353 120.300 0.003 0.000 2.609 38 Y HA 0.797 5.356 4.550 0.015 0.000 0.342 38 Y C -1.104 174.801 175.900 0.009 0.000 1.058 38 Y CA -2.210 55.879 58.100 -0.018 0.000 1.055 38 Y CB 0.798 39.238 38.460 -0.033 0.000 1.292 38 Y HN 0.694 nan 8.280 nan 0.000 0.476 39 L N 3.291 124.468 121.223 -0.076 0.000 2.485 39 L HA 0.170 4.519 4.340 0.015 0.000 0.279 39 L C 0.053 176.860 176.870 -0.105 0.000 1.124 39 L CA 0.293 55.068 54.840 -0.108 0.000 0.888 39 L CB -0.390 41.641 42.059 -0.046 0.000 1.217 39 L HN 0.868 nan 8.230 nan 0.000 0.464 40 Y N 4.718 124.802 120.300 -0.360 0.000 2.301 40 Y HA 0.259 4.812 4.550 0.005 0.000 0.295 40 Y C 0.459 176.310 175.900 -0.083 0.000 1.119 40 Y CA 0.487 58.449 58.100 -0.229 0.000 1.162 40 Y CB 0.545 38.829 38.460 -0.293 0.000 1.046 40 Y HN 0.647 nan 8.280 nan 0.000 0.538 41 N N 0.748 119.460 118.700 0.020 0.000 2.371 41 N HA 0.083 4.832 4.740 0.015 0.000 0.280 41 N C -1.963 173.560 175.510 0.022 0.000 1.084 41 N CA -0.536 52.501 53.050 -0.021 0.000 0.892 41 N CB 1.722 40.213 38.487 0.006 0.000 1.653 41 N HN 0.131 nan 8.380 nan 0.000 0.480 42 D N 0.606 121.006 120.400 -0.001 0.000 2.368 42 D HA 0.050 4.699 4.640 0.015 0.000 0.240 42 D C 0.846 177.158 176.300 0.020 0.000 1.169 42 D CA 0.247 54.230 54.000 -0.029 0.000 0.906 42 D CB 1.145 41.728 40.800 -0.361 0.000 1.187 42 D HN 0.579 nan 8.370 nan 0.000 0.435 43 c N 1.012 119.615 118.600 0.004 0.000 2.657 43 c HA 0.137 4.716 4.570 0.015 0.000 0.420 43 c C -0.837 173.329 174.090 0.126 0.000 1.323 43 c CA -1.157 55.198 56.329 0.043 0.000 1.894 43 c CB 0.320 42.827 42.510 -0.006 0.000 2.681 43 c HN 0.488 nan 8.230 nan 0.000 0.613 44 P HA 0.265 nan 4.420 nan 0.000 0.245 44 P C 0.582 177.904 177.300 0.036 0.000 1.212 44 P CA 1.229 64.376 63.100 0.079 0.000 0.774 44 P CB 0.163 31.892 31.700 0.048 0.000 0.999 45 G N -0.309 108.510 108.800 0.033 0.000 2.368 45 G HA2 0.277 4.247 3.960 0.015 0.000 0.293 45 G HA3 0.277 4.247 3.960 0.015 0.000 0.293 45 G C -2.798 172.098 174.900 -0.006 0.000 1.467 45 G CA -0.803 44.296 45.100 -0.002 0.000 0.804 45 G HN -0.394 nan 8.290 nan 0.000 0.535 46 P HA -0.075 nan 4.420 nan 0.000 0.217 46 P C 1.754 179.039 177.300 -0.026 0.000 1.158 46 P CA 2.264 65.345 63.100 -0.031 0.000 0.887 46 P CB 0.236 31.918 31.700 -0.031 0.000 0.792 47 G N -2.046 106.744 108.800 -0.017 0.000 3.189 47 G HA2 0.006 3.975 3.960 0.015 0.000 0.225 47 G HA3 0.006 3.975 3.960 0.015 0.000 0.225 47 G C 0.388 175.284 174.900 -0.007 0.000 1.159 47 G CA -0.110 44.982 45.100 -0.013 0.000 0.763 47 G HN 0.179 nan 8.290 nan 0.000 0.549 48 Q N 0.432 120.229 119.800 -0.004 0.000 2.212 48 Q HA 0.330 4.679 4.340 0.015 0.000 0.238 48 Q C -1.129 174.873 176.000 0.004 0.000 0.955 48 Q CA -0.697 55.108 55.803 0.004 0.000 0.906 48 Q CB 1.272 30.017 28.738 0.012 0.000 1.215 48 Q HN 0.080 nan 8.270 nan 0.000 0.478 49 D N 0.066 120.473 120.400 0.012 0.000 2.264 49 D HA 0.202 4.852 4.640 0.015 0.000 0.249 49 D C -0.659 175.656 176.300 0.024 0.000 1.070 49 D CA -0.145 53.865 54.000 0.017 0.000 0.912 49 D CB 0.981 41.794 40.800 0.020 0.000 1.193 49 D HN 0.233 nan 8.370 nan 0.000 0.427 50 T N 2.070 116.642 114.554 0.029 0.000 2.918 50 T HA 0.078 4.437 4.350 0.015 0.000 0.302 50 T C -0.129 174.595 174.700 0.039 0.000 1.045 50 T CA -0.326 61.802 62.100 0.047 0.000 1.114 50 T CB 0.582 69.501 68.868 0.085 0.000 0.965 50 T HN 0.239 nan 8.240 nan 0.000 0.540 51 D N 2.110 122.538 120.400 0.047 0.000 2.441 51 D HA 0.226 4.875 4.640 0.015 0.000 0.221 51 D C -0.726 175.569 176.300 -0.009 0.000 1.156 51 D CA -0.508 53.517 54.000 0.042 0.000 0.896 51 D CB -0.241 40.633 40.800 0.124 0.000 1.028 51 D HN 0.407 nan 8.370 nan 0.000 0.509 52 c N 5.106 123.668 118.600 -0.064 0.000 2.329 52 c HA 0.599 5.178 4.570 0.015 0.000 0.329 52 c C 0.247 174.203 174.090 -0.224 0.000 1.275 52 c CA -1.008 55.229 56.329 -0.154 0.000 1.726 52 c CB 0.722 43.191 42.510 -0.069 0.000 2.291 52 c HN 0.431 nan 8.230 nan 0.000 0.514 53 R N 1.587 121.837 120.500 -0.417 0.000 2.711 53 R HA 0.433 4.782 4.340 0.015 0.000 0.284 53 R C -0.218 176.007 176.300 -0.124 0.000 0.968 53 R CA -0.554 55.354 56.100 -0.320 0.000 0.924 53 R CB 1.425 31.464 30.300 -0.434 0.000 1.162 53 R HN 0.843 nan 8.270 nan 0.000 0.465 54 E N 1.178 121.375 120.200 -0.005 0.000 2.415 54 E HA 0.001 4.360 4.350 0.015 0.000 0.262 54 E C -0.461 176.252 176.600 0.189 0.000 1.038 54 E CA -0.226 56.223 56.400 0.082 0.000 0.921 54 E CB 0.679 30.409 29.700 0.049 0.000 0.950 54 E HN 0.433 nan 8.360 nan 0.000 0.438 55 c N 4.008 122.722 118.600 0.190 0.000 2.662 55 c HA 0.058 4.637 4.570 0.015 0.000 0.420 55 c C 0.567 174.716 174.090 0.099 0.000 1.314 55 c CA -0.351 56.073 56.329 0.159 0.000 1.963 55 c CB -0.033 42.547 42.510 0.116 0.000 2.686 55 c HN 0.770 nan 8.230 nan 0.000 0.609 56 E N 1.791 122.026 120.200 0.058 0.000 2.390 56 E HA 0.150 4.509 4.350 0.015 0.000 0.261 56 E C 0.271 176.899 176.600 0.047 0.000 1.076 56 E CA 0.277 56.703 56.400 0.044 0.000 0.905 56 E CB 0.666 30.377 29.700 0.018 0.000 0.984 56 E HN 0.679 nan 8.360 nan 0.000 0.427 57 S N 2.349 118.074 115.700 0.042 0.000 2.563 57 S HA 0.321 4.800 4.470 0.015 0.000 0.294 57 S C 0.915 175.541 174.600 0.044 0.000 1.279 57 S CA 1.106 59.332 58.200 0.043 0.000 1.069 57 S CB -0.518 62.701 63.200 0.032 0.000 0.828 57 S HN 0.980 nan 8.310 nan 0.000 0.497 58 G N 3.125 111.960 108.800 0.058 0.000 2.176 58 G HA2 -0.161 3.808 3.960 0.015 0.000 0.232 58 G HA3 -0.161 3.808 3.960 0.015 0.000 0.232 58 G C 0.088 175.047 174.900 0.097 0.000 0.986 58 G CA 0.127 45.264 45.100 0.062 0.000 0.643 58 G HN 0.974 nan 8.290 nan 0.000 0.522 59 S N -1.040 114.734 115.700 0.123 0.000 2.685 59 S HA 0.954 5.433 4.470 0.015 0.000 0.282 59 S C -0.769 173.983 174.600 0.254 0.000 1.159 59 S CA -0.065 58.225 58.200 0.150 0.000 0.833 59 S CB 2.366 65.575 63.200 0.016 0.000 1.151 59 S HN 1.598 nan 8.310 nan 0.000 0.485 60 F N -1.109 118.852 119.950 0.018 0.000 2.858 60 F HA 0.772 5.309 4.527 0.017 0.000 0.319 60 F C -1.347 174.477 175.800 0.040 0.000 1.166 60 F CA -0.824 57.196 58.000 0.034 0.000 0.899 60 F CB 1.007 40.023 39.000 0.028 0.000 1.332 60 F HN 0.550 nan 8.300 nan 0.000 0.461 61 T N -1.114 113.394 114.554 -0.077 0.000 3.011 61 T HA 0.701 5.061 4.350 0.015 0.000 0.303 61 T C -0.220 174.605 174.700 0.209 0.000 0.997 61 T CA -0.098 61.928 62.100 -0.123 0.000 1.007 61 T CB 1.294 70.140 68.868 -0.036 0.000 1.017 61 T HN 1.422 nan 8.240 nan 0.000 0.443 62 A N 2.393 125.393 122.820 0.301 0.000 2.275 62 A HA 0.637 4.966 4.320 0.015 0.000 0.212 62 A C 1.036 178.717 177.584 0.162 0.000 1.201 62 A CA 0.307 52.524 52.037 0.300 0.000 0.843 62 A CB -0.408 18.806 19.000 0.357 0.000 0.873 62 A HN 1.463 nan 8.150 nan 0.000 0.492 63 S N -0.692 115.076 115.700 0.114 0.000 2.625 63 S HA 0.437 4.916 4.470 0.015 0.000 0.271 63 S C -0.636 173.997 174.600 0.055 0.000 1.161 63 S CA -0.501 57.748 58.200 0.082 0.000 0.820 63 S CB 0.528 63.768 63.200 0.067 0.000 1.137 63 S HN 0.484 nan 8.310 nan 0.000 0.470 64 E N 0.807 121.032 120.200 0.043 0.000 2.442 64 E HA 0.360 4.719 4.350 0.015 0.000 0.262 64 E C -0.105 176.494 176.600 -0.002 0.000 1.004 64 E CA 0.004 56.401 56.400 -0.004 0.000 0.928 64 E CB -0.190 29.493 29.700 -0.027 0.000 0.937 64 E HN 0.795 nan 8.360 nan 0.000 0.446 65 N N 0.463 119.153 118.700 -0.015 0.000 3.261 65 N HA 0.223 4.972 4.740 0.015 0.000 0.248 65 N C -1.437 174.063 175.510 -0.018 0.000 1.498 65 N CA -0.740 52.294 53.050 -0.026 0.000 0.884 65 N CB 0.727 39.177 38.487 -0.062 0.000 1.428 65 N HN 0.712 nan 8.380 nan 0.000 0.517 66 H N -1.627 117.307 119.070 -0.227 0.000 3.038 66 H HA 0.466 5.031 4.556 0.014 0.000 0.223 66 H C -1.218 173.966 175.328 -0.240 0.000 1.400 66 H CA -0.744 55.090 56.048 -0.357 0.000 1.153 66 H CB -0.328 28.896 29.762 -0.897 0.000 2.234 66 H HN 0.297 nan 8.280 nan 0.000 0.541 67 L N 1.248 122.348 121.223 -0.205 0.000 2.371 67 L HA 0.390 4.739 4.340 0.015 0.000 0.272 67 L C 1.071 177.940 176.870 -0.002 0.000 1.124 67 L CA -0.488 54.271 54.840 -0.135 0.000 0.816 67 L CB 1.242 43.248 42.059 -0.088 0.000 1.129 67 L HN 0.510 nan 8.230 nan 0.000 0.448 68 R N 1.634 122.129 120.500 -0.007 0.000 2.356 68 R HA 0.210 4.559 4.340 0.015 0.000 0.234 68 R C -0.506 175.626 176.300 -0.279 0.000 0.929 68 R CA 0.032 56.112 56.100 -0.033 0.000 1.084 68 R CB -0.133 30.095 30.300 -0.119 0.000 1.105 68 R HN 0.539 nan 8.270 nan 0.000 0.515 69 H N -1.699 117.352 119.070 -0.032 0.000 3.064 69 H HA 0.189 4.755 4.556 0.018 0.000 0.352 69 H C -0.747 174.434 175.328 -0.246 0.000 1.260 69 H CA -0.910 54.980 56.048 -0.263 0.000 1.160 69 H CB 1.568 31.215 29.762 -0.190 0.000 1.879 69 H HN -0.026 nan 8.280 nan 0.000 0.544 70 c N 1.956 120.423 118.600 -0.223 0.000 2.362 70 c HA 0.488 5.067 4.570 0.015 0.000 0.363 70 c C 0.639 174.592 174.090 -0.228 0.000 1.220 70 c CA -0.687 55.520 56.329 -0.205 0.000 2.379 70 c CB 0.337 42.740 42.510 -0.178 0.000 2.351 70 c HN 0.405 nan 8.230 nan 0.000 0.582 71 L N 2.174 123.156 121.223 -0.401 0.000 2.343 71 L HA 0.401 4.750 4.340 0.015 0.000 0.275 71 L C 0.640 177.417 176.870 -0.155 0.000 1.056 71 L CA 0.021 54.655 54.840 -0.344 0.000 0.804 71 L CB 0.978 42.718 42.059 -0.532 0.000 1.203 71 L HN 0.821 nan 8.230 nan 0.000 0.440 72 S N 0.225 115.922 115.700 -0.005 0.000 2.562 72 S HA 0.181 4.660 4.470 0.015 0.000 0.281 72 S C 0.076 174.833 174.600 0.262 0.000 1.333 72 S CA -1.026 57.232 58.200 0.096 0.000 1.052 72 S CB 0.573 63.797 63.200 0.041 0.000 0.884 72 S HN 0.580 nan 8.310 nan 0.000 0.506 73 c N 3.829 122.581 118.600 0.255 0.000 2.657 73 c HA 0.300 4.879 4.570 0.015 0.000 0.420 73 c C 1.373 175.518 174.090 0.092 0.000 1.323 73 c CA -0.478 55.961 56.329 0.183 0.000 1.894 73 c CB -0.737 41.818 42.510 0.075 0.000 2.681 73 c HN 0.949 nan 8.230 nan 0.000 0.613 74 S N 2.793 118.516 115.700 0.038 0.000 2.603 74 S HA 0.276 4.755 4.470 0.015 0.000 0.268 74 S C 0.069 174.662 174.600 -0.012 0.000 1.317 74 S CA -0.477 57.733 58.200 0.017 0.000 1.012 74 S CB 0.500 63.701 63.200 0.001 0.000 0.926 74 S HN 0.575 nan 8.310 nan 0.000 0.539 75 K N 0.777 121.168 120.400 -0.015 0.000 2.110 75 K HA 0.410 4.739 4.320 0.015 0.000 0.263 75 K C -0.477 176.097 176.600 -0.044 0.000 0.975 75 K CA -0.545 55.726 56.287 -0.027 0.000 0.895 75 K CB 0.972 33.455 32.500 -0.027 0.000 1.060 75 K HN 0.590 nan 8.250 nan 0.000 0.448 76 c N 1.664 120.234 118.600 -0.051 0.000 2.539 76 c HA 0.272 4.851 4.570 0.015 0.000 0.392 76 c C 0.822 174.850 174.090 -0.103 0.000 1.269 76 c CA -0.695 55.589 56.329 -0.076 0.000 2.250 76 c CB -0.256 42.220 42.510 -0.056 0.000 2.584 76 c HN 0.533 nan 8.230 nan 0.000 0.589 77 R N 2.293 122.697 120.500 -0.160 0.000 2.309 77 R HA 0.055 4.404 4.340 0.015 0.000 0.331 77 R C 1.068 177.277 176.300 -0.151 0.000 1.116 77 R CA 0.015 56.019 56.100 -0.159 0.000 0.970 77 R CB 0.312 30.490 30.300 -0.202 0.000 1.024 77 R HN 0.713 nan 8.270 nan 0.000 0.472 78 K N 2.095 122.431 120.400 -0.107 0.000 2.209 78 K HA -0.162 4.167 4.320 0.015 0.000 0.204 78 K C 1.644 178.185 176.600 -0.099 0.000 1.048 78 K CA 1.179 57.410 56.287 -0.093 0.000 0.940 78 K CB 0.230 32.690 32.500 -0.067 0.000 0.729 78 K HN 0.576 nan 8.250 nan 0.000 0.451 79 E N 0.523 120.664 120.200 -0.098 0.000 2.418 79 E HA -0.147 4.213 4.350 0.015 0.000 0.197 79 E C 1.270 177.801 176.600 -0.115 0.000 1.026 79 E CA 0.880 57.226 56.400 -0.091 0.000 0.862 79 E CB 0.063 29.716 29.700 -0.078 0.000 0.799 79 E HN 0.211 nan 8.360 nan 0.000 0.518 80 M N -0.123 119.382 119.600 -0.159 0.000 2.356 80 M HA 0.234 4.723 4.480 0.015 0.000 0.262 80 M C 0.980 177.131 176.300 -0.248 0.000 1.097 80 M CA 0.659 55.833 55.300 -0.211 0.000 0.991 80 M CB 0.462 32.890 32.600 -0.287 0.000 1.450 80 M HN 0.310 nan 8.290 nan 0.000 0.495 81 G N 1.522 110.209 108.800 -0.189 0.000 2.143 81 G HA2 -0.250 3.720 3.960 0.015 0.000 0.248 81 G HA3 -0.250 3.720 3.960 0.015 0.000 0.248 81 G C 0.088 174.906 174.900 -0.136 0.000 0.991 81 G CA 0.111 45.112 45.100 -0.165 0.000 0.689 81 G HN 0.496 nan 8.290 nan 0.000 0.522 82 Q N -0.514 119.191 119.800 -0.157 0.000 2.354 82 Q HA 0.558 4.907 4.340 0.015 0.000 0.244 82 Q C 0.475 176.441 176.000 -0.058 0.000 0.969 82 Q CA 0.197 55.934 55.803 -0.110 0.000 0.885 82 Q CB 1.979 30.590 28.738 -0.211 0.000 1.241 82 Q HN 0.854 nan 8.270 nan 0.000 0.461 83 V N -1.811 118.097 119.914 -0.010 0.000 2.962 83 V HA 0.435 4.564 4.120 0.015 0.000 0.313 83 V C -0.701 175.399 176.094 0.010 0.000 1.099 83 V CA -1.186 61.109 62.300 -0.008 0.000 0.971 83 V CB 1.842 33.663 31.823 -0.004 0.000 1.028 83 V HN 0.827 nan 8.190 nan 0.000 0.430 84 E N 2.297 122.497 120.200 -0.001 0.000 2.257 84 E HA 0.326 4.685 4.350 0.015 0.000 0.278 84 E C 0.640 177.243 176.600 0.006 0.000 1.049 84 E CA -0.108 56.293 56.400 0.002 0.000 0.876 84 E CB 1.070 30.764 29.700 -0.010 0.000 1.035 84 E HN 0.843 nan 8.360 nan 0.000 0.419 85 I N 0.917 121.495 120.570 0.013 0.000 3.968 85 I HA 0.290 4.469 4.170 0.015 0.000 0.328 85 I C 0.394 176.511 176.117 -0.001 0.000 1.290 85 I CA -0.389 60.916 61.300 0.007 0.000 1.163 85 I CB 0.769 38.776 38.000 0.012 0.000 1.024 85 I HN 0.176 nan 8.210 nan 0.000 0.413 86 S N 1.273 116.969 115.700 -0.006 0.000 2.649 86 S HA 0.386 4.866 4.470 0.015 0.000 0.274 86 S C -0.121 174.464 174.600 -0.025 0.000 1.176 86 S CA -0.495 57.697 58.200 -0.015 0.000 0.988 86 S CB 1.238 64.427 63.200 -0.017 0.000 1.071 86 S HN 0.474 nan 8.310 nan 0.000 0.478 87 S N 3.297 118.984 115.700 -0.021 0.000 2.579 87 S HA 0.289 4.768 4.470 0.015 0.000 0.275 87 S C 0.756 175.332 174.600 -0.040 0.000 1.345 87 S CA -0.496 57.688 58.200 -0.025 0.000 1.031 87 S CB 0.424 63.616 63.200 -0.013 0.000 0.892 87 S HN 0.872 nan 8.310 nan 0.000 0.529 88 c N 4.168 122.739 118.600 -0.050 0.000 2.653 88 c HA 0.554 5.133 4.570 0.015 0.000 0.421 88 c C 1.098 175.175 174.090 -0.022 0.000 1.334 88 c CA 0.427 56.711 56.329 -0.075 0.000 1.885 88 c CB -1.276 41.197 42.510 -0.062 0.000 2.645 88 c HN 1.074 nan 8.230 nan 0.000 0.601 89 T N 2.235 116.781 114.554 -0.014 0.000 2.910 89 T HA 0.435 4.794 4.350 0.015 0.000 0.287 89 T C 1.101 175.862 174.700 0.101 0.000 1.050 89 T CA -0.093 62.029 62.100 0.036 0.000 1.011 89 T CB 1.017 69.900 68.868 0.025 0.000 1.195 89 T HN 1.185 nan 8.240 nan 0.000 0.540 90 V N -0.865 119.116 119.914 0.112 0.000 2.568 90 V HA -0.047 4.082 4.120 0.015 0.000 0.253 90 V C 1.359 177.579 176.094 0.210 0.000 1.072 90 V CA 1.970 64.365 62.300 0.158 0.000 1.084 90 V CB -1.234 30.658 31.823 0.114 0.000 0.676 90 V HN 0.961 nan 8.190 nan 0.000 0.469 91 D N -0.553 119.947 120.400 0.167 0.000 2.431 91 D HA 0.194 4.843 4.640 0.015 0.000 0.213 91 D C 0.764 177.172 176.300 0.180 0.000 1.130 91 D CA -0.102 54.009 54.000 0.185 0.000 0.834 91 D CB 0.145 41.018 40.800 0.122 0.000 0.985 91 D HN 0.599 nan 8.370 nan 0.000 0.504 92 R N 0.301 120.862 120.500 0.102 0.000 2.535 92 R HA 0.234 4.583 4.340 0.015 0.000 0.274 92 R C -1.652 174.397 176.300 -0.419 0.000 1.090 92 R CA -0.572 55.478 56.100 -0.083 0.000 0.930 92 R CB 1.701 31.971 30.300 -0.050 0.000 1.223 92 R HN -0.169 nan 8.270 nan 0.000 0.441 93 D N 1.208 121.110 120.400 -0.831 0.000 2.360 93 D HA 0.089 4.739 4.640 0.015 0.000 0.242 93 D C -0.402 175.646 176.300 -0.419 0.000 1.184 93 D CA 0.415 53.781 54.000 -1.057 0.000 0.930 93 D CB 1.171 41.311 40.800 -1.099 0.000 1.161 93 D HN 0.423 nan 8.370 nan 0.000 0.447 94 T N 1.013 115.388 114.554 -0.299 0.000 2.891 94 T HA 0.115 4.475 4.350 0.015 0.000 0.296 94 T C -0.048 174.596 174.700 -0.093 0.000 1.025 94 T CA -0.145 61.870 62.100 -0.140 0.000 1.149 94 T CB 0.181 68.995 68.868 -0.091 0.000 1.007 94 T HN 0.087 nan 8.240 nan 0.000 0.528 95 V N 4.176 124.060 119.914 -0.051 0.000 2.370 95 V HA 0.251 4.380 4.120 0.015 0.000 0.279 95 V C 0.494 176.605 176.094 0.029 0.000 1.029 95 V CA -0.851 61.444 62.300 -0.008 0.000 0.870 95 V CB 0.795 32.611 31.823 -0.011 0.000 0.984 95 V HN 1.060 nan 8.190 nan 0.000 0.451 96 c N 4.034 122.688 118.600 0.090 0.000 2.365 96 c HA 1.006 5.585 4.570 0.015 0.000 0.349 96 c C 1.030 175.275 174.090 0.259 0.000 1.191 96 c CA 0.047 56.466 56.329 0.150 0.000 2.114 96 c CB 0.784 43.378 42.510 0.140 0.000 2.367 96 c HN 1.129 nan 8.230 nan 0.000 0.530 97 G N 0.052 108.991 108.800 0.231 0.000 2.753 97 G HA2 0.638 4.608 3.960 0.015 0.000 0.303 97 G HA3 0.638 4.608 3.960 0.015 0.000 0.303 97 G C -1.505 173.497 174.900 0.172 0.000 1.242 97 G CA -0.203 44.999 45.100 0.170 0.000 0.810 97 G HN 0.771 nan 8.290 nan 0.000 0.515 98 c N -0.395 118.248 118.600 0.072 0.000 2.719 98 c HA 0.765 5.344 4.570 0.015 0.000 0.327 98 c C 0.690 174.788 174.090 0.013 0.000 1.238 98 c CA -0.820 55.532 56.329 0.038 0.000 1.727 98 c CB 1.457 43.974 42.510 0.011 0.000 2.256 98 c HN 0.774 nan 8.230 nan 0.000 0.489 99 R N 0.794 121.294 120.500 0.000 0.000 2.801 99 R HA 0.221 4.570 4.340 0.015 0.000 0.273 99 R C 0.209 176.514 176.300 0.008 0.000 1.080 99 R CA -0.331 55.769 56.100 0.001 0.000 1.197 99 R CB 0.396 30.693 30.300 -0.006 0.000 1.109 99 R HN 0.620 nan 8.270 nan 0.000 0.535 100 K N 1.387 121.793 120.400 0.010 0.000 2.469 100 K HA -0.159 4.171 4.320 0.015 0.000 0.274 100 K C -0.270 176.345 176.600 0.025 0.000 0.983 100 K CA 0.220 56.517 56.287 0.017 0.000 0.974 100 K CB 0.290 32.797 32.500 0.012 0.000 0.913 100 K HN 0.588 nan 8.250 nan 0.000 0.493 101 N N 1.473 120.195 118.700 0.038 0.000 2.782 101 N HA -0.185 4.564 4.740 0.015 0.000 0.251 101 N C -1.301 174.258 175.510 0.082 0.000 1.101 101 N CA 1.044 54.127 53.050 0.054 0.000 0.764 101 N CB -1.024 37.486 38.487 0.039 0.000 1.122 101 N HN 0.667 nan 8.380 nan 0.000 0.561 102 Q N -0.344 119.503 119.800 0.078 0.000 2.372 102 Q HA 0.543 4.892 4.340 0.015 0.000 0.273 102 Q C -0.884 175.184 176.000 0.114 0.000 1.078 102 Q CA -0.949 54.895 55.803 0.068 0.000 0.806 102 Q CB 1.985 30.716 28.738 -0.011 0.000 1.332 102 Q HN 0.336 nan 8.270 nan 0.000 0.435 103 Y N -1.543 118.789 120.300 0.052 0.000 2.524 103 Y HA 0.682 5.242 4.550 0.015 0.000 0.344 103 Y C -0.834 175.100 175.900 0.057 0.000 1.012 103 Y CA -1.368 56.757 58.100 0.041 0.000 1.068 103 Y CB 1.084 39.574 38.460 0.049 0.000 1.249 103 Y HN 0.387 nan 8.280 nan 0.000 0.468 104 R N 1.748 122.294 120.500 0.076 0.000 2.308 104 R HA 0.234 4.583 4.340 0.015 0.000 0.305 104 R C -1.356 175.004 176.300 0.100 0.000 1.053 104 R CA -0.760 55.299 56.100 -0.069 0.000 0.957 104 R CB 0.403 30.435 30.300 -0.447 0.000 1.022 104 R HN 0.810 nan 8.270 nan 0.000 0.461 105 H N 2.545 121.575 119.070 -0.067 0.000 2.581 105 H HA 0.197 4.762 4.556 0.015 0.000 0.308 105 H C -1.257 173.918 175.328 -0.255 0.000 1.040 105 H CA -0.699 55.320 56.048 -0.047 0.000 1.231 105 H CB 0.324 30.071 29.762 -0.025 0.000 1.396 105 H HN 0.454 nan 8.280 nan 0.000 0.467 106 Y N 4.633 124.573 120.300 -0.599 0.000 2.404 106 Y HA 0.038 4.597 4.550 0.015 0.000 0.344 106 Y C 0.291 175.874 175.900 -0.529 0.000 0.995 106 Y CA -0.010 57.873 58.100 -0.362 0.000 1.201 106 Y CB 0.485 38.855 38.460 -0.151 0.000 1.151 106 Y HN 0.805 nan 8.280 nan 0.000 0.517 107 W N 1.226 122.515 121.300 -0.018 0.000 2.584 107 W HA 0.014 4.683 4.660 0.015 0.000 0.264 107 W C 0.636 177.202 176.519 0.078 0.000 1.264 107 W CA 0.767 58.139 57.345 0.045 0.000 1.306 107 W CB 0.314 29.833 29.460 0.098 0.000 1.110 107 W HN 0.519 nan 8.180 nan 0.000 0.606 108 S N -2.395 113.496 115.700 0.317 0.000 2.757 108 S HA 0.164 4.643 4.470 0.015 0.000 0.285 108 S C 0.600 175.346 174.600 0.243 0.000 1.196 108 S CA -0.690 57.648 58.200 0.230 0.000 0.856 108 S CB 1.533 64.851 63.200 0.197 0.000 1.212 108 S HN -0.048 nan 8.310 nan 0.000 0.516 109 E N 0.826 121.121 120.200 0.158 0.000 2.110 109 E HA -0.084 4.275 4.350 0.015 0.000 0.193 109 E C 0.561 177.292 176.600 0.219 0.000 0.988 109 E CA 1.230 57.698 56.400 0.113 0.000 0.804 109 E CB -0.309 29.425 29.700 0.057 0.000 0.745 109 E HN 0.605 nan 8.360 nan 0.000 0.458 110 N N -0.157 118.683 118.700 0.235 0.000 2.184 110 N HA 0.041 4.790 4.740 0.015 0.000 0.206 110 N C -0.399 175.265 175.510 0.257 0.000 1.151 110 N CA -0.109 53.095 53.050 0.257 0.000 0.878 110 N CB 1.133 39.711 38.487 0.152 0.000 1.014 110 N HN 0.032 nan 8.380 nan 0.000 0.512 111 L N 1.698 123.082 121.223 0.269 0.000 2.319 111 L HA 0.467 4.816 4.340 0.015 0.000 0.281 111 L C -1.178 175.776 176.870 0.141 0.000 1.005 111 L CA -0.832 54.099 54.840 0.153 0.000 0.828 111 L CB 0.430 42.583 42.059 0.158 0.000 1.227 111 L HN -0.053 nan 8.230 nan 0.000 0.415 112 F N 2.257 122.077 119.950 -0.217 0.000 2.576 112 F HA 0.758 5.294 4.527 0.015 0.000 0.313 112 F C -0.760 174.879 175.800 -0.269 0.000 1.078 112 F CA -0.785 56.910 58.000 -0.509 0.000 0.921 112 F CB 1.459 39.681 39.000 -1.298 0.000 1.232 112 F HN 0.577 nan 8.300 nan 0.000 0.459 113 Q N 2.123 121.865 119.800 -0.096 0.000 2.353 113 Q HA 0.552 4.901 4.340 0.015 0.000 0.268 113 Q C -1.593 174.167 176.000 -0.399 0.000 1.045 113 Q CA -0.816 54.843 55.803 -0.240 0.000 0.811 113 Q CB 1.999 30.685 28.738 -0.087 0.000 1.305 113 Q HN 1.025 nan 8.270 nan 0.000 0.447 114 c N 4.166 122.491 118.600 -0.459 0.000 2.499 114 c HA 0.522 5.101 4.570 0.015 0.000 0.386 114 c C -0.670 172.979 174.090 -0.734 0.000 1.293 114 c CA -0.386 55.688 56.329 -0.424 0.000 1.884 114 c CB -1.280 41.099 42.510 -0.218 0.000 2.509 114 c HN 0.606 nan 8.230 nan 0.000 0.566 115 F N 2.007 121.679 119.950 -0.464 0.000 2.577 115 F HA 0.392 4.928 4.527 0.015 0.000 0.318 115 F C 0.434 176.011 175.800 -0.371 0.000 1.065 115 F CA -0.824 56.898 58.000 -0.463 0.000 0.929 115 F CB 0.882 39.525 39.000 -0.595 0.000 1.237 115 F HN 0.451 nan 8.300 nan 0.000 0.468 116 N N 0.820 119.578 118.700 0.097 0.000 2.497 116 N HA 0.102 4.851 4.740 0.015 0.000 0.268 116 N C -0.748 174.916 175.510 0.256 0.000 1.171 116 N CA -0.096 53.027 53.050 0.123 0.000 0.948 116 N CB 0.728 39.273 38.487 0.095 0.000 1.069 116 N HN 0.503 nan 8.380 nan 0.000 0.460 117 c N 1.783 120.545 118.600 0.270 0.000 2.634 117 c HA 0.071 4.650 4.570 0.015 0.000 0.418 117 c C 1.313 175.481 174.090 0.131 0.000 1.373 117 c CA -0.332 56.158 56.329 0.268 0.000 1.756 117 c CB -0.767 41.839 42.510 0.159 0.000 2.589 117 c HN 0.554 nan 8.230 nan 0.000 0.602 118 S N 2.583 118.329 115.700 0.077 0.000 2.593 118 S HA 0.452 4.931 4.470 0.015 0.000 0.269 118 S C 0.098 174.692 174.600 -0.010 0.000 1.334 118 S CA -0.394 57.816 58.200 0.017 0.000 1.015 118 S CB 0.367 63.554 63.200 -0.022 0.000 0.912 118 S HN 0.485 nan 8.310 nan 0.000 0.541 119 L N 0.351 121.558 121.223 -0.025 0.000 2.347 119 L HA 0.512 4.861 4.340 0.015 0.000 0.268 119 L C -0.643 176.187 176.870 -0.067 0.000 1.019 119 L CA -0.850 53.967 54.840 -0.039 0.000 0.806 119 L CB 1.150 43.188 42.059 -0.035 0.000 1.339 119 L HN 0.589 nan 8.230 nan 0.000 0.463 120 c N 2.431 120.980 118.600 -0.085 0.000 2.376 120 c HA 0.396 4.975 4.570 0.015 0.000 0.341 120 c C -0.030 173.960 174.090 -0.167 0.000 1.106 120 c CA -0.882 55.373 56.329 -0.124 0.000 1.631 120 c CB -1.020 41.414 42.510 -0.128 0.000 1.649 120 c HN 0.312 nan 8.230 nan 0.000 0.456 121 L N 3.938 125.062 121.223 -0.164 0.000 2.418 121 L HA 0.234 4.583 4.340 0.015 0.000 0.274 121 L C 1.006 177.696 176.870 -0.300 0.000 1.135 121 L CA 1.106 55.826 54.840 -0.200 0.000 0.870 121 L CB -0.276 41.679 42.059 -0.173 0.000 1.154 121 L HN 0.561 nan 8.230 nan 0.000 0.462 122 N N 0.842 119.332 118.700 -0.349 0.000 2.909 122 N HA -0.160 4.589 4.740 0.015 0.000 0.242 122 N C 0.238 175.519 175.510 -0.382 0.000 0.975 122 N CA 1.264 54.033 53.050 -0.468 0.000 0.921 122 N CB -1.201 36.683 38.487 -1.005 0.000 1.112 122 N HN 0.860 nan 8.380 nan 0.000 0.581 123 G N -2.032 106.484 108.800 -0.473 0.000 3.166 123 G HA2 0.714 4.683 3.960 0.015 0.000 0.267 123 G HA3 0.714 4.683 3.960 0.015 0.000 0.267 123 G C -1.211 173.315 174.900 -0.624 0.000 1.256 123 G CA 0.421 45.217 45.100 -0.507 0.000 0.859 123 G HN 0.181 nan 8.290 nan 0.000 0.590 124 T N -0.908 113.467 114.554 -0.298 0.000 2.982 124 T HA 0.415 4.774 4.350 0.015 0.000 0.321 124 T C -0.760 173.915 174.700 -0.043 0.000 1.229 124 T CA -0.337 61.679 62.100 -0.141 0.000 1.044 124 T CB 1.465 70.330 68.868 -0.006 0.000 1.184 124 T HN 0.564 nan 8.240 nan 0.000 0.477 125 V N 6.201 126.104 119.914 -0.018 0.000 2.475 125 V HA 0.080 4.209 4.120 0.015 0.000 0.292 125 V C 1.561 177.704 176.094 0.082 0.000 1.003 125 V CA 0.601 62.909 62.300 0.014 0.000 1.120 125 V CB -0.004 31.820 31.823 0.001 0.000 0.937 125 V HN 1.008 nan 8.190 nan 0.000 0.476 126 H N 5.205 124.254 119.070 -0.034 0.000 2.399 126 H HA 0.293 4.859 4.556 0.015 0.000 0.300 126 H C 0.335 175.647 175.328 -0.026 0.000 1.048 126 H CA 0.192 56.226 56.048 -0.023 0.000 1.370 126 H CB 0.452 30.200 29.762 -0.023 0.000 1.428 126 H HN 0.438 nan 8.280 nan 0.000 0.534 127 L N 1.831 123.014 121.223 -0.067 0.000 2.406 127 L HA 0.250 4.599 4.340 0.015 0.000 0.272 127 L C -0.250 176.570 176.870 -0.082 0.000 0.980 127 L CA -0.715 54.041 54.840 -0.140 0.000 0.831 127 L CB 2.255 44.165 42.059 -0.248 0.000 1.253 127 L HN 0.126 nan 8.230 nan 0.000 0.406 128 S N 0.554 116.221 115.700 -0.055 0.000 2.576 128 S HA 0.010 4.489 4.470 0.015 0.000 0.272 128 S C 0.108 174.672 174.600 -0.061 0.000 1.352 128 S CA -0.465 57.709 58.200 -0.043 0.000 1.021 128 S CB 0.924 64.109 63.200 -0.025 0.000 0.887 128 S HN 0.693 nan 8.310 nan 0.000 0.542 129 c N 2.526 121.098 118.600 -0.048 0.000 2.648 129 c HA 0.206 4.785 4.570 0.015 0.000 0.419 129 c C 0.534 174.607 174.090 -0.028 0.000 1.352 129 c CA -0.039 56.257 56.329 -0.054 0.000 1.816 129 c CB -1.315 41.194 42.510 -0.001 0.000 2.598 129 c HN 0.763 nan 8.230 nan 0.000 0.598 130 Q N 2.418 122.193 119.800 -0.042 0.000 2.252 130 Q HA 0.224 4.573 4.340 0.015 0.000 0.256 130 Q C 1.017 177.038 176.000 0.035 0.000 1.020 130 Q CA -0.581 55.212 55.803 -0.016 0.000 0.913 130 Q CB 1.040 29.753 28.738 -0.041 0.000 1.286 130 Q HN 0.831 nan 8.270 nan 0.000 0.480 131 E N 0.718 120.934 120.200 0.026 0.000 2.130 131 E HA -0.218 4.141 4.350 0.015 0.000 0.196 131 E C 0.079 176.727 176.600 0.080 0.000 0.998 131 E CA 1.409 57.831 56.400 0.037 0.000 0.806 131 E CB 0.280 29.979 29.700 -0.003 0.000 0.738 131 E HN 0.317 nan 8.360 nan 0.000 0.459 132 K N -0.167 120.281 120.400 0.081 0.000 2.676 132 K HA 0.200 4.529 4.320 0.015 0.000 0.205 132 K C -0.472 176.202 176.600 0.125 0.000 1.084 132 K CA -0.126 56.249 56.287 0.147 0.000 1.057 132 K CB 1.166 33.730 32.500 0.107 0.000 0.791 132 K HN -0.014 nan 8.250 nan 0.000 0.484 133 Q N 1.188 121.004 119.800 0.026 0.000 2.295 133 Q HA 0.186 4.535 4.340 0.015 0.000 0.268 133 Q C -1.532 174.163 176.000 -0.508 0.000 1.010 133 Q CA -0.667 55.020 55.803 -0.193 0.000 0.856 133 Q CB 1.634 30.293 28.738 -0.132 0.000 1.349 133 Q HN 0.023 nan 8.270 nan 0.000 0.412 134 N N 0.951 119.037 118.700 -1.024 0.000 2.415 134 N HA 0.135 4.884 4.740 0.015 0.000 0.248 134 N C -0.833 174.418 175.510 -0.431 0.000 1.271 134 N CA 0.397 52.789 53.050 -1.097 0.000 0.913 134 N CB 0.953 38.807 38.487 -1.055 0.000 1.129 134 N HN 0.558 nan 8.380 nan 0.000 0.444 135 T N 1.061 115.457 114.554 -0.262 0.000 2.933 135 T HA 0.080 4.439 4.350 0.015 0.000 0.306 135 T C -0.135 174.480 174.700 -0.141 0.000 1.045 135 T CA -0.054 61.958 62.100 -0.147 0.000 1.143 135 T CB 0.116 68.934 68.868 -0.084 0.000 1.003 135 T HN 0.191 nan 8.240 nan 0.000 0.540 136 V N 4.042 123.887 119.914 -0.114 0.000 2.311 136 V HA 0.221 4.350 4.120 0.015 0.000 0.275 136 V C 0.444 176.527 176.094 -0.019 0.000 1.022 136 V CA -0.875 61.372 62.300 -0.088 0.000 0.830 136 V CB 0.486 32.229 31.823 -0.133 0.000 1.012 136 V HN 1.055 nan 8.190 nan 0.000 0.452 137 c N 3.343 121.929 118.600 -0.022 0.000 2.398 137 c HA 0.683 5.263 4.570 0.015 0.000 0.364 137 c C 0.859 174.961 174.090 0.020 0.000 1.219 137 c CA -0.286 56.035 56.329 -0.013 0.000 2.312 137 c CB 1.165 43.637 42.510 -0.064 0.000 2.428 137 c HN 0.854 nan 8.230 nan 0.000 0.564 138 T N 2.096 116.656 114.554 0.009 0.000 2.906 138 T HA 0.389 4.749 4.350 0.015 0.000 0.302 138 T C -0.192 174.498 174.700 -0.018 0.000 1.002 138 T CA -0.366 61.738 62.100 0.007 0.000 0.988 138 T CB -0.049 68.802 68.868 -0.029 0.000 0.972 138 T HN 0.874 nan 8.240 nan 0.000 0.447 139 c N 4.607 123.209 118.600 0.004 0.000 2.689 139 c HA 0.320 4.899 4.570 0.015 0.000 0.409 139 c C 1.205 175.378 174.090 0.139 0.000 1.293 139 c CA -0.641 55.701 56.329 0.021 0.000 2.136 139 c CB -0.854 41.698 42.510 0.071 0.000 2.719 139 c HN 0.876 nan 8.230 nan 0.000 0.644 140 H N -0.038 119.105 119.070 0.122 0.000 2.597 140 H HA 0.378 4.943 4.556 0.015 0.000 0.370 140 H C 0.652 176.085 175.328 0.174 0.000 1.281 140 H CA -0.239 55.892 56.048 0.139 0.000 1.422 140 H CB 0.541 30.397 29.762 0.156 0.000 1.524 140 H HN 0.870 nan 8.280 nan 0.000 0.607 141 A N 1.235 124.189 122.820 0.224 0.000 2.545 141 A HA 0.310 4.639 4.320 0.015 0.000 0.253 141 A C 1.389 179.012 177.584 0.065 0.000 1.074 141 A CA 0.896 52.997 52.037 0.107 0.000 0.760 141 A CB -0.978 18.043 19.000 0.035 0.000 1.005 141 A HN 0.992 nan 8.150 nan 0.000 0.506 142 G N 1.944 110.737 108.800 -0.012 0.000 2.561 142 G HA2 -0.168 3.801 3.960 0.015 0.000 0.203 142 G HA3 -0.168 3.801 3.960 0.015 0.000 0.203 142 G C 0.056 174.791 174.900 -0.276 0.000 1.101 142 G CA -0.016 44.947 45.100 -0.228 0.000 0.711 142 G HN 0.733 nan 8.290 nan 0.000 0.511 143 F N 1.949 121.975 119.950 0.127 0.000 2.378 143 F HA 0.747 5.283 4.527 0.015 0.000 0.325 143 F C 0.469 176.394 175.800 0.208 0.000 1.097 143 F CA -0.823 57.272 58.000 0.158 0.000 1.079 143 F CB 1.047 40.090 39.000 0.071 0.000 1.240 143 F HN 0.300 nan 8.300 nan 0.000 0.519 144 F N 0.899 120.965 119.950 0.192 0.000 2.561 144 F HA 0.705 5.242 4.527 0.015 0.000 0.321 144 F C -1.199 174.652 175.800 0.085 0.000 1.065 144 F CA -1.989 56.074 58.000 0.104 0.000 0.934 144 F CB 0.590 39.626 39.000 0.060 0.000 1.215 144 F HN 0.304 nan 8.300 nan 0.000 0.471 145 L N 3.207 124.395 121.223 -0.057 0.000 2.410 145 L HA 0.615 4.964 4.340 0.015 0.000 0.273 145 L C 0.112 176.796 176.870 -0.309 0.000 1.144 145 L CA 0.383 55.120 54.840 -0.171 0.000 0.863 145 L CB 0.396 42.441 42.059 -0.023 0.000 1.140 145 L HN 1.058 nan 8.230 nan 0.000 0.463 146 R N 3.025 123.304 120.500 -0.368 0.000 2.680 146 R HA 0.676 5.025 4.340 0.015 0.000 0.278 146 R C 0.400 176.607 176.300 -0.154 0.000 1.582 146 R CA 0.928 56.859 56.100 -0.282 0.000 1.177 146 R CB -0.521 nan 30.300 nan 0.000 1.232 146 R HN 1.417 nan 8.270 nan 0.000 0.528 147 E N -0.418 119.730 120.200 -0.086 0.000 2.954 147 E HA -0.334 4.025 4.350 0.015 0.000 0.337 147 E C 1.216 177.764 176.600 -0.087 0.000 1.417 147 E CA 2.216 58.573 56.400 -0.071 0.000 1.411 147 E CB -1.902 nan 29.700 nan 0.000 1.796 147 E HN 2.140 nan 8.360 nan 0.000 0.539 148 N N 1.830 120.476 118.700 -0.089 0.000 2.280 148 N HA 0.412 5.162 4.740 0.015 0.000 0.192 148 N C 0.606 176.057 175.510 -0.098 0.000 1.109 148 N CA 1.340 54.338 53.050 -0.088 0.000 0.855 148 N CB 0.316 nan 38.487 nan 0.000 0.974 148 N HN 0.757 nan 8.380 nan 0.000 0.482 149 E N -1.059 119.068 120.200 -0.121 0.000 2.340 149 E HA 0.450 4.809 4.350 0.015 0.000 0.273 149 E C -0.923 175.556 176.600 -0.201 0.000 0.891 149 E CA -0.874 55.440 56.400 -0.143 0.000 0.757 149 E CB 2.141 31.767 29.700 -0.123 0.000 1.231 149 E HN 0.329 nan 8.360 nan 0.000 0.439 150 c N 0.000 118.475 118.600 -0.209 0.000 2.653 150 c HA 0.000 4.579 4.570 0.015 0.000 0.325 150 c CA 0.000 56.185 56.329 -0.239 0.000 1.963 150 c CB 0.000 42.400 42.510 -0.184 0.000 2.134 150 c HN 0.000 nan 8.230 nan 0.000 0.568