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 1dzb_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.689 176.600 0.149 0.000 0.988 1 K CA 0.000 56.345 56.287 0.097 0.000 0.838 1 K CB 0.000 32.561 32.500 0.102 0.000 1.064 2 V N 3.446 123.407 119.914 0.079 0.000 2.233 2 V HA 0.388 4.488 4.120 -0.033 0.000 0.261 2 V C -0.729 175.406 176.094 0.068 0.000 1.076 2 V CA -0.725 61.651 62.300 0.128 0.000 1.001 2 V CB -0.271 31.611 31.823 0.097 0.000 1.206 2 V HN 0.180 nan 8.190 nan 0.000 0.468 3 Y N 1.651 121.912 120.300 -0.065 0.000 2.861 3 Y HA 0.258 4.789 4.550 -0.032 0.000 0.344 3 Y C 1.517 177.174 175.900 -0.406 0.000 1.272 3 Y CA 1.769 59.734 58.100 -0.224 0.000 1.502 3 Y CB 0.476 38.754 38.460 -0.303 0.000 1.333 3 Y HN 0.561 nan 8.280 nan 0.000 0.634 4 G N 1.503 110.179 108.800 -0.207 0.000 2.557 4 G HA2 0.202 4.142 3.960 -0.033 0.000 0.292 4 G HA3 0.202 4.142 3.960 -0.033 0.000 0.292 4 G C 0.716 175.290 174.900 -0.544 0.000 1.237 4 G CA -0.617 44.332 45.100 -0.252 0.000 0.978 4 G HN 0.764 nan 8.290 nan 0.000 0.498 5 R N -1.342 118.977 120.500 -0.301 0.000 2.090 5 R HA -0.034 4.286 4.340 -0.033 0.000 0.228 5 R C 2.165 178.451 176.300 -0.023 0.000 1.110 5 R CA 1.457 57.470 56.100 -0.145 0.000 0.973 5 R CB -0.488 30.027 30.300 0.358 0.000 0.869 5 R HN 0.473 nan 8.270 nan 0.000 0.440 6 c N 0.715 119.315 118.600 0.000 0.000 2.467 6 c HA 0.037 4.587 4.570 -0.033 0.000 0.279 6 c C 2.485 176.586 174.090 0.018 0.000 1.347 6 c CA 0.437 56.786 56.329 0.033 0.000 1.748 6 c CB -0.372 42.159 42.510 0.036 0.000 1.977 6 c HN 0.612 nan 8.230 nan 0.000 0.501 7 E N 0.542 120.744 120.200 0.004 0.000 2.150 7 E HA -0.199 4.131 4.350 -0.033 0.000 0.193 7 E C 1.958 178.638 176.600 0.134 0.000 0.985 7 E CA 0.944 57.379 56.400 0.059 0.000 0.814 7 E CB -0.092 29.630 29.700 0.036 0.000 0.752 7 E HN 0.500 nan 8.360 nan 0.000 0.466 8 L N 0.563 121.807 121.223 0.034 0.000 2.209 8 L HA 0.131 4.451 4.340 -0.033 0.000 0.207 8 L C 2.182 179.010 176.870 -0.070 0.000 1.094 8 L CA 1.596 56.347 54.840 -0.148 0.000 0.790 8 L CB -0.534 41.303 42.059 -0.370 0.000 0.932 8 L HN 0.125 nan 8.230 nan 0.000 0.447 9 A N -0.112 122.710 122.820 0.004 0.000 1.851 9 A HA -0.140 4.160 4.320 -0.033 0.000 0.216 9 A C 2.383 179.975 177.584 0.013 0.000 1.195 9 A CA 1.955 54.017 52.037 0.042 0.000 0.622 9 A CB -1.195 17.857 19.000 0.086 0.000 0.831 9 A HN 0.494 nan 8.150 nan 0.000 0.444 10 A N -0.716 122.114 122.820 0.017 0.000 2.066 10 A HA 0.336 4.636 4.320 -0.033 0.000 0.218 10 A C 2.356 179.936 177.584 -0.007 0.000 1.157 10 A CA 1.575 53.616 52.037 0.008 0.000 0.670 10 A CB -0.759 18.252 19.000 0.018 0.000 0.804 10 A HN 0.963 nan 8.150 nan 0.000 0.453 11 A N 0.021 122.837 122.820 -0.007 0.000 1.858 11 A HA -0.136 4.164 4.320 -0.033 0.000 0.216 11 A C 2.230 179.765 177.584 -0.083 0.000 1.190 11 A CA 1.809 53.831 52.037 -0.025 0.000 0.617 11 A CB -0.533 18.450 19.000 -0.029 0.000 0.827 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 M N -0.849 118.684 119.600 -0.112 0.000 2.175 12 M HA -0.035 4.425 4.480 -0.033 0.000 0.264 12 M C 1.342 177.550 176.300 -0.154 0.000 1.063 12 M CA 0.849 56.055 55.300 -0.157 0.000 1.119 12 M CB -0.231 32.288 32.600 -0.135 0.000 1.377 12 M HN 0.119 nan 8.290 nan 0.000 0.415 13 K N 0.936 121.284 120.400 -0.087 0.000 2.132 13 K HA 0.094 4.394 4.320 -0.033 0.000 0.240 13 K C 0.695 177.256 176.600 -0.065 0.000 1.036 13 K CA 0.498 56.746 56.287 -0.066 0.000 0.888 13 K CB 0.662 33.148 32.500 -0.023 0.000 1.071 13 K HN 0.351 nan 8.250 nan 0.000 0.502 14 R N -0.257 120.213 120.500 -0.050 0.000 3.491 14 R HA -0.295 4.025 4.340 -0.033 0.000 0.157 14 R C 1.619 177.878 176.300 -0.069 0.000 0.742 14 R CA 1.627 57.700 56.100 -0.045 0.000 1.221 14 R CB -1.867 28.412 30.300 -0.036 0.000 0.800 14 R HN 0.475 nan 8.270 nan 0.000 0.628 15 L N 1.575 122.743 121.223 -0.092 0.000 2.408 15 L HA -0.219 4.101 4.340 -0.033 0.000 0.220 15 L C 1.762 178.537 176.870 -0.158 0.000 1.112 15 L CA 1.827 56.592 54.840 -0.126 0.000 0.782 15 L CB -0.675 41.288 42.059 -0.160 0.000 0.898 15 L HN 0.957 nan 8.230 nan 0.000 0.442 16 G N -1.372 107.335 108.800 -0.153 0.000 2.144 16 G HA2 -0.258 3.682 3.960 -0.033 0.000 0.218 16 G HA3 -0.258 3.682 3.960 -0.033 0.000 0.218 16 G C 0.591 175.351 174.900 -0.234 0.000 0.988 16 G CA 0.148 45.163 45.100 -0.141 0.000 0.659 16 G HN 0.301 nan 8.290 nan 0.000 0.522 17 L N 0.363 121.335 121.223 -0.418 0.000 2.492 17 L HA 0.166 4.486 4.340 -0.033 0.000 0.223 17 L C 1.131 177.733 176.870 -0.446 0.000 1.132 17 L CA 0.207 54.582 54.840 -0.775 0.000 0.850 17 L CB -0.014 41.271 42.059 -1.289 0.000 0.966 17 L HN 0.173 nan 8.230 nan 0.000 0.454 18 D N 1.350 121.653 120.400 -0.162 0.000 2.346 18 D HA -0.053 4.567 4.640 -0.033 0.000 0.267 18 D C 0.653 177.011 176.300 0.096 0.000 1.320 18 D CA 0.563 54.569 54.000 0.011 0.000 0.951 18 D CB -0.133 40.675 40.800 0.012 0.000 1.079 18 D HN 0.171 nan 8.370 nan 0.000 0.509 19 N N 2.323 121.153 118.700 0.218 0.000 2.925 19 N HA -0.290 4.430 4.740 -0.033 0.000 0.244 19 N C -0.840 174.790 175.510 0.200 0.000 1.000 19 N CA 0.204 53.373 53.050 0.198 0.000 0.895 19 N CB -1.518 37.031 38.487 0.102 0.000 1.119 19 N HN 0.442 nan 8.380 nan 0.000 0.569 20 Y N 1.975 122.353 120.300 0.131 0.000 2.569 20 Y HA 0.183 4.711 4.550 -0.037 0.000 0.332 20 Y C 0.884 176.951 175.900 0.278 0.000 1.120 20 Y CA 0.428 58.584 58.100 0.094 0.000 1.416 20 Y CB 0.371 38.764 38.460 -0.112 0.000 1.210 20 Y HN 0.110 nan 8.280 nan 0.000 0.528 21 R N 3.874 124.230 120.500 -0.240 0.000 3.776 21 R HA -0.192 4.128 4.340 -0.033 0.000 0.312 21 R C 1.044 177.334 176.300 -0.016 0.000 1.181 21 R CA 0.934 57.001 56.100 -0.054 0.000 0.836 21 R CB -2.220 28.232 30.300 0.253 0.000 1.324 21 R HN 1.490 nan 8.270 nan 0.000 0.501 22 G N -1.326 107.451 108.800 -0.037 0.000 2.189 22 G HA2 -0.393 3.547 3.960 -0.033 0.000 0.267 22 G HA3 -0.393 3.547 3.960 -0.033 0.000 0.267 22 G C -0.129 174.672 174.900 -0.165 0.000 0.975 22 G CA 0.809 45.839 45.100 -0.118 0.000 0.644 22 G HN 0.391 nan 8.290 nan 0.000 0.537 23 Y N 2.096 122.503 120.300 0.178 0.000 2.350 23 Y HA 0.518 5.045 4.550 -0.038 0.000 0.340 23 Y C 1.246 177.313 175.900 0.278 0.000 1.006 23 Y CA -0.358 57.835 58.100 0.156 0.000 1.166 23 Y CB 1.236 39.668 38.460 -0.046 0.000 1.168 23 Y HN 0.358 nan 8.280 nan 0.000 0.502 24 S N 3.379 119.260 115.700 0.303 0.000 2.579 24 S HA 0.002 4.452 4.470 -0.033 0.000 0.275 24 S C 1.179 175.982 174.600 0.338 0.000 1.345 24 S CA -0.811 57.538 58.200 0.248 0.000 1.031 24 S CB 0.760 64.048 63.200 0.146 0.000 0.892 24 S HN 0.764 nan 8.310 nan 0.000 0.529 25 L N 2.511 123.900 121.223 0.278 0.000 2.129 25 L HA -0.066 4.254 4.340 -0.033 0.000 0.212 25 L C 2.393 179.430 176.870 0.278 0.000 1.087 25 L CA 2.343 57.370 54.840 0.313 0.000 0.757 25 L CB -2.171 39.966 42.059 0.131 0.000 0.896 25 L HN 1.071 nan 8.230 nan 0.000 0.434 26 G N -0.382 108.530 108.800 0.187 0.000 2.469 26 G HA2 -0.333 3.607 3.960 -0.033 0.000 0.220 26 G HA3 -0.333 3.607 3.960 -0.033 0.000 0.220 26 G C 1.485 176.469 174.900 0.139 0.000 1.136 26 G CA 0.723 45.950 45.100 0.212 0.000 0.759 26 G HN 0.456 nan 8.290 nan 0.000 0.562 27 N N 0.184 118.935 118.700 0.084 0.000 2.120 27 N HA -0.122 4.598 4.740 -0.033 0.000 0.188 27 N C 2.020 177.321 175.510 -0.349 0.000 1.024 27 N CA 1.376 54.373 53.050 -0.088 0.000 0.852 27 N CB -0.270 38.049 38.487 -0.280 0.000 1.003 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.070 122.263 121.300 -0.179 0.000 2.381 28 W HA -0.021 4.615 4.660 -0.039 0.000 0.301 28 W C 2.375 178.755 176.519 -0.231 0.000 1.205 28 W CA -0.012 57.154 57.345 -0.300 0.000 1.285 28 W CB -0.788 28.525 29.460 -0.245 0.000 1.133 28 W HN -0.198 nan 8.180 nan 0.000 0.521 29 V N -0.299 119.668 119.914 0.087 0.000 2.270 29 V HA -0.326 3.774 4.120 -0.033 0.000 0.245 29 V C 2.278 178.235 176.094 -0.229 0.000 1.043 29 V CA 1.727 64.056 62.300 0.048 0.000 1.014 29 V CB -1.347 30.597 31.823 0.201 0.000 0.645 29 V HN 0.402 nan 8.190 nan 0.000 0.447 30 c N 0.534 118.879 118.600 -0.425 0.000 2.376 30 c HA -0.275 4.275 4.570 -0.033 0.000 0.275 30 c C 3.134 177.016 174.090 -0.348 0.000 1.200 30 c CA 1.349 57.215 56.329 -0.772 0.000 1.756 30 c CB -1.304 40.811 42.510 -0.658 0.000 2.050 30 c HN 0.618 nan 8.230 nan 0.000 0.460 31 A N 0.217 122.927 122.820 -0.184 0.000 1.917 31 A HA -0.053 4.247 4.320 -0.033 0.000 0.219 31 A C 2.479 179.917 177.584 -0.243 0.000 1.182 31 A CA 2.805 54.736 52.037 -0.177 0.000 0.633 31 A CB -1.279 17.416 19.000 -0.510 0.000 0.819 31 A HN 0.977 nan 8.150 nan 0.000 0.448 32 A N -0.415 122.231 122.820 -0.290 0.000 1.908 32 A HA -0.210 4.090 4.320 -0.033 0.000 0.218 32 A C 2.077 179.360 177.584 -0.502 0.000 1.181 32 A CA 2.514 54.393 52.037 -0.263 0.000 0.627 32 A CB -0.453 18.503 19.000 -0.074 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.445 33 K N -0.765 119.117 120.400 -0.863 0.000 2.032 33 K HA -0.100 4.200 4.320 -0.033 0.000 0.209 33 K C 1.301 177.383 176.600 -0.862 0.000 1.048 33 K CA 1.995 57.534 56.287 -1.246 0.000 0.927 33 K CB -0.526 31.061 32.500 -1.522 0.000 0.712 33 K HN 0.451 nan 8.250 nan 0.000 0.441 34 F N 0.578 120.302 119.950 -0.377 0.000 2.619 34 F HA 0.151 4.657 4.527 -0.034 0.000 0.293 34 F C 2.080 177.802 175.800 -0.130 0.000 1.119 34 F CA 0.274 58.144 58.000 -0.216 0.000 1.445 34 F CB 0.089 38.976 39.000 -0.188 0.000 1.119 34 F HN 0.004 nan 8.300 nan 0.000 0.573 35 E N 0.152 120.362 120.200 0.017 0.000 2.046 35 E HA -0.100 4.230 4.350 -0.033 0.000 0.190 35 E C 2.130 178.741 176.600 0.018 0.000 0.982 35 E CA 1.792 58.225 56.400 0.056 0.000 0.800 35 E CB -0.381 29.373 29.700 0.091 0.000 0.756 35 E HN 0.396 nan 8.360 nan 0.000 0.449 36 S N -0.435 115.244 115.700 -0.035 0.000 2.549 36 S HA 0.070 4.520 4.470 -0.033 0.000 0.225 36 S C 0.662 175.239 174.600 -0.037 0.000 1.039 36 S CA 0.233 58.426 58.200 -0.012 0.000 0.942 36 S CB 0.351 63.568 63.200 0.028 0.000 0.881 36 S HN 0.108 nan 8.310 nan 0.000 0.503 37 N N 0.544 119.148 118.700 -0.160 0.000 2.816 37 N HA -0.208 4.512 4.740 -0.033 0.000 0.247 37 N C -0.296 175.215 175.510 0.002 0.000 1.100 37 N CA 0.743 53.682 53.050 -0.186 0.000 0.687 37 N CB -2.429 36.011 38.487 -0.077 0.000 1.003 37 N HN 0.390 nan 8.380 nan 0.000 0.554 38 F N -2.741 117.188 119.950 -0.035 0.000 2.890 38 F HA -0.275 4.232 4.527 -0.034 0.000 0.346 38 F C 0.968 176.818 175.800 0.083 0.000 0.660 38 F CA 1.011 59.020 58.000 0.016 0.000 1.091 38 F CB -1.750 37.278 39.000 0.047 0.000 1.535 38 F HN 0.481 nan 8.300 nan 0.000 0.314 39 N N 1.006 119.846 118.700 0.233 0.000 2.415 39 N HA 0.144 4.864 4.740 -0.033 0.000 0.246 39 N C 1.332 176.956 175.510 0.189 0.000 1.078 39 N CA 0.955 54.127 53.050 0.203 0.000 0.942 39 N CB 1.129 39.707 38.487 0.151 0.000 1.140 39 N HN 0.319 nan 8.380 nan 0.000 0.501 40 T N 0.398 115.083 114.554 0.218 0.000 3.051 40 T HA -0.096 4.234 4.350 -0.033 0.000 0.269 40 T C 1.230 176.007 174.700 0.129 0.000 1.127 40 T CA 1.183 63.388 62.100 0.174 0.000 1.107 40 T CB -0.261 68.733 68.868 0.210 0.000 0.898 40 T HN 0.568 nan 8.240 nan 0.000 0.517 41 H N 0.746 119.884 119.070 0.113 0.000 2.539 41 H HA 0.662 5.198 4.556 -0.033 0.000 0.269 41 H C 1.183 176.569 175.328 0.098 0.000 0.980 41 H CA 0.030 56.140 56.048 0.103 0.000 1.152 41 H CB -0.114 29.697 29.762 0.081 0.000 1.407 41 H HN 0.553 nan 8.280 nan 0.000 0.564 42 A N 1.227 124.157 122.820 0.185 0.000 2.566 42 A HA 0.262 4.562 4.320 -0.033 0.000 0.245 42 A C 0.601 178.233 177.584 0.081 0.000 1.056 42 A CA 0.713 52.822 52.037 0.120 0.000 0.757 42 A CB -0.267 18.785 19.000 0.087 0.000 0.979 42 A HN 0.480 nan 8.150 nan 0.000 0.508 43 T N 0.297 114.876 114.554 0.042 0.000 2.907 43 T HA 0.730 5.060 4.350 -0.033 0.000 0.290 43 T C -0.709 173.946 174.700 -0.075 0.000 1.066 43 T CA -0.914 61.150 62.100 -0.060 0.000 1.012 43 T CB 1.804 70.652 68.868 -0.033 0.000 1.184 43 T HN 0.872 nan 8.240 nan 0.000 0.522 44 N N 0.292 118.905 118.700 -0.146 0.000 2.521 44 N HA 0.199 4.919 4.740 -0.033 0.000 0.269 44 N C -1.822 173.605 175.510 -0.137 0.000 1.079 44 N CA -0.514 52.475 53.050 -0.100 0.000 0.980 44 N CB 2.576 41.023 38.487 -0.067 0.000 1.667 44 N HN 0.761 nan 8.380 nan 0.000 0.498 45 R N 2.719 123.164 120.500 -0.092 0.000 2.310 45 R HA 0.366 4.686 4.340 -0.033 0.000 0.324 45 R C -0.235 176.025 176.300 -0.067 0.000 0.955 45 R CA -0.395 55.653 56.100 -0.087 0.000 0.830 45 R CB 0.534 30.798 30.300 -0.060 0.000 1.154 45 R HN 0.597 nan 8.270 nan 0.000 0.458 46 N N 0.620 119.275 118.700 -0.076 0.000 2.465 46 N HA 0.048 4.768 4.740 -0.033 0.000 0.294 46 N C 0.818 176.296 175.510 -0.054 0.000 1.333 46 N CA -0.436 52.575 53.050 -0.064 0.000 0.932 46 N CB -0.227 38.214 38.487 -0.077 0.000 1.092 46 N HN 0.439 nan 8.380 nan 0.000 0.519 47 T N -1.831 112.691 114.554 -0.053 0.000 2.983 47 T HA -0.004 4.326 4.350 -0.033 0.000 0.250 47 T C 0.375 175.047 174.700 -0.046 0.000 1.037 47 T CA 1.172 63.246 62.100 -0.043 0.000 1.142 47 T CB -0.276 68.569 68.868 -0.038 0.000 0.876 47 T HN 0.586 nan 8.240 nan 0.000 0.455 48 D N -0.958 119.405 120.400 -0.062 0.000 2.480 48 D HA 0.234 4.854 4.640 -0.033 0.000 0.276 48 D C 0.633 176.866 176.300 -0.112 0.000 1.294 48 D CA -0.006 53.952 54.000 -0.071 0.000 0.829 48 D CB 0.143 40.906 40.800 -0.062 0.000 1.242 48 D HN 0.351 nan 8.370 nan 0.000 0.513 49 G N 0.991 109.722 108.800 -0.115 0.000 2.621 49 G HA2 0.331 4.271 3.960 -0.033 0.000 0.306 49 G HA3 0.331 4.271 3.960 -0.033 0.000 0.306 49 G C 1.230 176.059 174.900 -0.118 0.000 0.893 49 G CA 0.281 45.291 45.100 -0.150 0.000 1.486 49 G HN 0.208 nan 8.290 nan 0.000 0.477 50 S N 2.504 118.135 115.700 -0.116 0.000 2.208 50 S HA -0.227 4.223 4.470 -0.033 0.000 0.433 50 S C 0.888 175.448 174.600 -0.067 0.000 0.994 50 S CA 1.609 59.770 58.200 -0.065 0.000 2.516 50 S CB -0.706 62.469 63.200 -0.042 0.000 1.857 50 S HN 0.673 nan 8.310 nan 0.000 0.498 51 T N 1.594 116.086 114.554 -0.103 0.000 3.097 51 T HA 0.458 4.788 4.350 -0.033 0.000 0.332 51 T C -2.155 172.292 174.700 -0.421 0.000 1.269 51 T CA -0.747 61.180 62.100 -0.288 0.000 1.076 51 T CB 1.858 70.469 68.868 -0.428 0.000 1.209 51 T HN 0.310 nan 8.240 nan 0.000 0.474 52 D N 1.978 122.128 120.400 -0.415 0.000 2.232 52 D HA 0.450 5.070 4.640 -0.033 0.000 0.242 52 D C -0.675 175.381 176.300 -0.406 0.000 1.093 52 D CA -0.033 53.811 54.000 -0.261 0.000 0.845 52 D CB 0.933 41.672 40.800 -0.102 0.000 1.124 52 D HN 0.379 nan 8.370 nan 0.000 0.467 53 Y N 0.489 120.826 120.300 0.062 0.000 2.528 53 Y HA 0.519 5.048 4.550 -0.035 0.000 0.335 53 Y C 1.404 177.339 175.900 0.058 0.000 1.093 53 Y CA -0.315 57.816 58.100 0.052 0.000 1.134 53 Y CB 1.674 40.159 38.460 0.041 0.000 1.253 53 Y HN 0.620 nan 8.280 nan 0.000 0.478 54 G N 0.853 109.781 108.800 0.213 0.000 2.752 54 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.234 54 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.234 54 G C 0.495 175.460 174.900 0.108 0.000 1.367 54 G CA 0.100 45.283 45.100 0.137 0.000 0.879 54 G HN 0.788 nan 8.290 nan 0.000 0.563 55 I N -1.227 119.393 120.570 0.083 0.000 2.286 55 I HA 0.030 4.180 4.170 -0.033 0.000 0.248 55 I C 2.206 178.347 176.117 0.039 0.000 1.115 55 I CA 1.656 62.991 61.300 0.058 0.000 1.392 55 I CB -0.449 37.560 38.000 0.016 0.000 1.065 55 I HN 0.303 nan 8.210 nan 0.000 0.418 56 L N 1.318 122.583 121.223 0.070 0.000 2.791 56 L HA 0.219 4.539 4.340 -0.033 0.000 0.239 56 L C 0.119 177.161 176.870 0.287 0.000 1.203 56 L CA -0.191 54.720 54.840 0.119 0.000 1.002 56 L CB -0.420 41.678 42.059 0.065 0.000 1.295 56 L HN 0.254 nan 8.230 nan 0.000 0.504 57 Q N 0.733 120.641 119.800 0.179 0.000 2.402 57 Q HA -0.213 4.107 4.340 -0.033 0.000 0.356 57 Q C -0.126 175.973 176.000 0.164 0.000 1.344 57 Q CA 0.800 56.691 55.803 0.146 0.000 1.062 57 Q CB -1.575 27.231 28.738 0.113 0.000 1.268 57 Q HN 0.392 nan 8.270 nan 0.000 0.383 58 I N 1.067 121.753 120.570 0.193 0.000 2.648 58 I HA -0.046 4.104 4.170 -0.033 0.000 0.284 58 I C 1.127 177.373 176.117 0.216 0.000 1.153 58 I CA 0.253 61.655 61.300 0.170 0.000 1.426 58 I CB 0.322 38.430 38.000 0.180 0.000 1.381 58 I HN 0.190 nan 8.210 nan 0.000 0.571 59 N N 2.596 121.449 118.700 0.256 0.000 2.503 59 N HA 0.113 4.833 4.740 -0.033 0.000 0.267 59 N C 0.892 176.575 175.510 0.289 0.000 1.214 59 N CA 0.338 53.512 53.050 0.207 0.000 0.959 59 N CB 0.889 39.436 38.487 0.101 0.000 1.142 59 N HN 0.616 nan 8.380 nan 0.000 0.455 60 S N 2.068 117.875 115.700 0.180 0.000 2.517 60 S HA 0.036 4.486 4.470 -0.033 0.000 0.214 60 S C 1.745 176.381 174.600 0.061 0.000 0.991 60 S CA 0.040 58.366 58.200 0.209 0.000 0.906 60 S CB -0.089 63.312 63.200 0.334 0.000 0.789 60 S HN 0.664 nan 8.310 nan 0.000 0.513 61 R N -0.408 120.045 120.500 -0.077 0.000 2.075 61 R HA 0.011 4.331 4.340 -0.033 0.000 0.232 61 R C 1.428 177.666 176.300 -0.103 0.000 1.126 61 R CA 1.914 57.906 56.100 -0.180 0.000 0.963 61 R CB -0.197 29.864 30.300 -0.398 0.000 0.858 61 R HN 0.536 nan 8.270 nan 0.000 0.435 62 W N -1.663 119.430 121.300 -0.344 0.000 2.893 62 W HA 0.227 4.898 4.660 0.019 0.000 0.253 62 W C 1.345 177.384 176.519 -0.799 0.000 1.171 62 W CA -0.573 56.318 57.345 -0.756 0.000 1.480 62 W CB -0.878 27.776 29.460 -1.343 0.000 0.963 62 W HN 0.105 nan 8.180 nan 0.000 0.637 63 W N 0.428 121.871 121.300 0.237 0.000 2.630 63 W HA 0.114 4.745 4.660 -0.049 0.000 0.275 63 W C 1.151 177.727 176.519 0.096 0.000 1.192 63 W CA 0.778 58.211 57.345 0.146 0.000 1.410 63 W CB -0.617 28.924 29.460 0.134 0.000 1.075 63 W HN -0.331 nan 8.180 nan 0.000 0.581 64 c N -0.419 118.337 118.600 0.261 0.000 2.822 64 c HA 0.672 5.222 4.570 -0.033 0.000 0.341 64 c C -0.381 173.748 174.090 0.065 0.000 1.301 64 c CA -1.240 55.169 56.329 0.133 0.000 1.706 64 c CB 0.901 43.462 42.510 0.085 0.000 2.178 64 c HN 0.167 nan 8.230 nan 0.000 0.481 65 N N 0.767 119.474 118.700 0.011 0.000 2.417 65 N HA 0.449 5.169 4.740 -0.033 0.000 0.274 65 N C -0.197 175.287 175.510 -0.043 0.000 0.987 65 N CA -0.127 52.921 53.050 -0.003 0.000 0.912 65 N CB 1.153 39.638 38.487 -0.004 0.000 1.177 65 N HN 0.898 nan 8.380 nan 0.000 0.490 66 D N 1.831 122.221 120.400 -0.016 0.000 2.514 66 D HA 0.177 4.797 4.640 -0.033 0.000 0.225 66 D C 0.867 177.170 176.300 0.006 0.000 1.159 66 D CA 0.324 54.305 54.000 -0.031 0.000 0.823 66 D CB -0.362 40.445 40.800 0.011 0.000 1.097 66 D HN 0.651 nan 8.370 nan 0.000 0.519 67 G N 1.330 110.137 108.800 0.012 0.000 2.160 67 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.251 67 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.251 67 G C 0.811 175.724 174.900 0.022 0.000 1.008 67 G CA 0.450 45.558 45.100 0.014 0.000 0.724 67 G HN 0.527 nan 8.290 nan 0.000 0.514 68 R N -0.950 119.569 120.500 0.032 0.000 2.551 68 R HA 0.111 4.431 4.340 -0.033 0.000 0.316 68 R C -0.021 176.294 176.300 0.023 0.000 0.934 68 R CA 0.622 56.739 56.100 0.029 0.000 1.117 68 R CB 0.484 30.808 30.300 0.040 0.000 1.626 68 R HN 0.294 nan 8.270 nan 0.000 0.513 69 T N 2.649 117.219 114.554 0.027 0.000 2.780 69 T HA 0.207 4.537 4.350 -0.033 0.000 0.294 69 T C -1.959 172.742 174.700 0.002 0.000 0.949 69 T CA -1.330 60.778 62.100 0.012 0.000 1.074 69 T CB 1.831 70.710 68.868 0.019 0.000 0.910 69 T HN 0.025 nan 8.240 nan 0.000 0.501 70 P HA -0.052 nan 4.420 nan 0.000 0.210 70 P C 1.380 178.680 177.300 -0.001 0.000 1.185 70 P CA 0.867 63.964 63.100 -0.005 0.000 0.924 70 P CB 0.040 31.734 31.700 -0.011 0.000 0.786 71 G N -1.093 107.706 108.800 -0.001 0.000 3.609 71 G HA2 0.141 4.081 3.960 -0.033 0.000 0.280 71 G HA3 0.141 4.081 3.960 -0.033 0.000 0.280 71 G C -0.145 174.773 174.900 0.030 0.000 1.155 71 G CA 0.000 45.111 45.100 0.018 0.000 0.876 71 G HN 0.355 nan 8.290 nan 0.000 0.535 72 S N 0.340 116.048 115.700 0.014 0.000 2.784 72 S HA 0.159 4.609 4.470 -0.033 0.000 0.322 72 S C 0.369 174.978 174.600 0.016 0.000 1.234 72 S CA 0.074 58.285 58.200 0.018 0.000 1.064 72 S CB 1.175 64.383 63.200 0.013 0.000 0.787 72 S HN 0.166 nan 8.310 nan 0.000 0.506 73 K N 2.040 122.452 120.400 0.020 0.000 2.526 73 K HA 0.586 4.886 4.320 -0.033 0.000 0.256 73 K C 0.189 176.771 176.600 -0.029 0.000 1.035 73 K CA -0.694 55.574 56.287 -0.033 0.000 1.011 73 K CB 0.318 32.752 32.500 -0.110 0.000 1.343 73 K HN 0.768 nan 8.250 nan 0.000 0.510 74 N N 0.359 119.034 118.700 -0.041 0.000 3.029 74 N HA 0.062 4.782 4.740 -0.033 0.000 0.198 74 N C -0.920 174.602 175.510 0.020 0.000 1.444 74 N CA 0.078 53.134 53.050 0.010 0.000 0.784 74 N CB -0.269 38.231 38.487 0.021 0.000 1.539 74 N HN 0.335 nan 8.380 nan 0.000 0.582 75 L N 0.245 121.468 121.223 -0.001 0.000 2.275 75 L HA 0.132 4.452 4.340 -0.033 0.000 0.215 75 L C 1.685 178.656 176.870 0.169 0.000 1.119 75 L CA 1.132 56.001 54.840 0.047 0.000 0.790 75 L CB -0.459 41.564 42.059 -0.060 0.000 0.919 75 L HN 0.662 nan 8.230 nan 0.000 0.443 76 c N -1.010 117.727 118.600 0.228 0.000 2.618 76 c HA 0.144 4.694 4.570 -0.033 0.000 0.264 76 c C 1.317 175.469 174.090 0.104 0.000 1.334 76 c CA -0.550 55.892 56.329 0.189 0.000 1.731 76 c CB -1.494 41.152 42.510 0.226 0.000 1.852 76 c HN 0.697 nan 8.230 nan 0.000 0.566 77 N N 1.326 120.074 118.700 0.080 0.000 2.696 77 N HA -0.206 4.514 4.740 -0.033 0.000 0.256 77 N C -0.925 174.606 175.510 0.035 0.000 1.031 77 N CA 0.946 54.023 53.050 0.045 0.000 0.730 77 N CB -0.880 37.627 38.487 0.034 0.000 0.894 77 N HN 0.737 nan 8.380 nan 0.000 0.544 78 I N -3.102 117.489 120.570 0.036 0.000 2.775 78 I HA 0.555 4.705 4.170 -0.033 0.000 0.295 78 I C -2.874 173.239 176.117 -0.006 0.000 1.287 78 I CA -2.119 59.191 61.300 0.015 0.000 1.029 78 I CB 2.055 40.066 38.000 0.018 0.000 1.282 78 I HN -0.212 nan 8.210 nan 0.000 0.426 79 P HA 0.136 nan 4.420 nan 0.000 0.268 79 P C 0.497 177.722 177.300 -0.125 0.000 1.205 79 P CA -0.248 62.811 63.100 -0.069 0.000 0.771 79 P CB 0.708 32.370 31.700 -0.063 0.000 0.858 80 c N 1.372 119.838 118.600 -0.223 0.000 2.410 80 c HA -0.134 4.416 4.570 -0.033 0.000 0.281 80 c C 2.676 176.474 174.090 -0.487 0.000 1.318 80 c CA 1.881 57.940 56.329 -0.450 0.000 1.776 80 c CB -1.803 40.132 42.510 -0.959 0.000 1.942 80 c HN 0.691 nan 8.230 nan 0.000 0.508 81 S N 1.314 116.809 115.700 -0.343 0.000 2.474 81 S HA -0.021 4.429 4.470 -0.033 0.000 0.235 81 S C 1.815 176.332 174.600 -0.138 0.000 0.997 81 S CA 1.126 59.190 58.200 -0.226 0.000 0.949 81 S CB -0.373 62.739 63.200 -0.147 0.000 0.766 81 S HN 0.637 nan 8.310 nan 0.000 0.517 82 A N 1.740 124.495 122.820 -0.108 0.000 2.015 82 A HA 0.224 4.524 4.320 -0.033 0.000 0.219 82 A C 2.151 179.711 177.584 -0.039 0.000 1.163 82 A CA 0.967 52.969 52.037 -0.058 0.000 0.646 82 A CB -0.661 18.316 19.000 -0.039 0.000 0.806 82 A HN 0.557 nan 8.150 nan 0.000 0.448 83 L N -0.806 120.392 121.223 -0.041 0.000 2.217 83 L HA -0.038 4.282 4.340 -0.033 0.000 0.211 83 L C 1.900 178.779 176.870 0.014 0.000 1.107 83 L CA 0.563 55.410 54.840 0.012 0.000 0.783 83 L CB -0.319 41.783 42.059 0.071 0.000 0.919 83 L HN 0.332 nan 8.230 nan 0.000 0.442 84 L N -1.348 119.853 121.223 -0.037 0.000 2.610 84 L HA 0.019 4.339 4.340 -0.033 0.000 0.232 84 L C 1.528 178.327 176.870 -0.119 0.000 1.149 84 L CA -0.235 54.543 54.840 -0.105 0.000 0.872 84 L CB -0.388 41.534 42.059 -0.229 0.000 0.992 84 L HN 0.089 nan 8.230 nan 0.000 0.447 85 S N -0.673 114.999 115.700 -0.047 0.000 2.598 85 S HA 0.021 4.471 4.470 -0.033 0.000 0.256 85 S C 1.433 176.063 174.600 0.051 0.000 1.350 85 S CA -0.091 58.105 58.200 -0.007 0.000 0.984 85 S CB 0.995 64.196 63.200 0.002 0.000 0.930 85 S HN 0.209 nan 8.310 nan 0.000 0.577 86 S N 0.350 116.092 115.700 0.070 0.000 2.503 86 S HA 0.083 4.533 4.470 -0.033 0.000 0.215 86 S C 0.085 174.778 174.600 0.154 0.000 1.003 86 S CA -0.176 58.096 58.200 0.120 0.000 0.910 86 S CB -0.051 63.180 63.200 0.051 0.000 0.790 86 S HN 0.803 nan 8.310 nan 0.000 0.514 87 D N 1.517 121.969 120.400 0.086 0.000 2.277 87 D HA 0.175 4.795 4.640 -0.033 0.000 0.249 87 D C 0.751 177.084 176.300 0.056 0.000 1.134 87 D CA -0.351 53.692 54.000 0.071 0.000 0.863 87 D CB 0.532 41.352 40.800 0.034 0.000 1.143 87 D HN 0.160 nan 8.370 nan 0.000 0.458 88 I N 2.793 123.390 120.570 0.046 0.000 2.761 88 I HA -0.132 4.018 4.170 -0.033 0.000 0.261 88 I C 1.247 177.336 176.117 -0.048 0.000 1.198 88 I CA 0.616 61.904 61.300 -0.021 0.000 1.482 88 I CB 0.128 38.087 38.000 -0.068 0.000 1.100 88 I HN 0.375 nan 8.210 nan 0.000 0.445 89 T N 1.446 115.978 114.554 -0.036 0.000 2.720 89 T HA -0.162 4.168 4.350 -0.033 0.000 0.268 89 T C 1.978 176.651 174.700 -0.046 0.000 1.037 89 T CA 1.441 63.511 62.100 -0.050 0.000 1.144 89 T CB -0.459 68.388 68.868 -0.035 0.000 0.864 89 T HN 0.579 nan 8.240 nan 0.000 0.444 90 A N 1.502 124.307 122.820 -0.024 0.000 1.829 90 A HA -0.148 4.152 4.320 -0.033 0.000 0.216 90 A C 2.621 180.195 177.584 -0.015 0.000 1.207 90 A CA 2.177 54.206 52.037 -0.013 0.000 0.622 90 A CB -1.395 17.603 19.000 -0.003 0.000 0.846 90 A HN 0.401 nan 8.150 nan 0.000 0.447 91 S N -0.963 114.733 115.700 -0.008 0.000 2.389 91 S HA -0.205 4.245 4.470 -0.033 0.000 0.231 91 S C 1.896 176.470 174.600 -0.043 0.000 1.052 91 S CA 1.745 59.944 58.200 -0.001 0.000 1.053 91 S CB -0.583 62.618 63.200 0.001 0.000 0.886 91 S HN 0.350 nan 8.310 nan 0.000 0.456 92 V N 1.637 121.490 119.914 -0.102 0.000 2.323 92 V HA -0.157 3.943 4.120 -0.033 0.000 0.244 92 V C 1.861 177.823 176.094 -0.220 0.000 1.041 92 V CA 1.816 64.002 62.300 -0.190 0.000 1.025 92 V CB -0.818 30.868 31.823 -0.229 0.000 0.656 92 V HN 0.518 nan 8.190 nan 0.000 0.451 93 N N -1.036 117.571 118.700 -0.155 0.000 2.244 93 N HA -0.200 4.520 4.740 -0.033 0.000 0.183 93 N C 1.858 177.310 175.510 -0.096 0.000 1.016 93 N CA 1.378 54.344 53.050 -0.140 0.000 0.866 93 N CB -0.214 38.224 38.487 -0.083 0.000 0.980 93 N HN 0.505 nan 8.380 nan 0.000 0.430 94 c N 0.688 119.256 118.600 -0.054 0.000 2.466 94 c HA 0.155 4.705 4.570 -0.033 0.000 0.278 94 c C 2.862 176.894 174.090 -0.096 0.000 1.288 94 c CA 0.735 57.051 56.329 -0.022 0.000 1.722 94 c CB -1.076 41.456 42.510 0.036 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.316 123.108 122.820 -0.046 0.000 1.978 95 A HA -0.208 4.092 4.320 -0.033 0.000 0.220 95 A C 2.172 179.792 177.584 0.061 0.000 1.170 95 A CA 1.891 53.998 52.037 0.117 0.000 0.636 95 A CB -0.561 18.516 19.000 0.130 0.000 0.810 95 A HN 0.765 nan 8.150 nan 0.000 0.448 96 K N -0.094 120.191 120.400 -0.190 0.000 2.057 96 K HA -0.135 4.165 4.320 -0.033 0.000 0.207 96 K C 2.055 178.683 176.600 0.046 0.000 1.049 96 K CA 1.614 57.715 56.287 -0.310 0.000 0.931 96 K CB -0.140 31.991 32.500 -0.615 0.000 0.714 96 K HN 0.479 nan 8.250 nan 0.000 0.440 97 K N 0.712 121.106 120.400 -0.011 0.000 2.026 97 K HA -0.120 4.180 4.320 -0.033 0.000 0.208 97 K C 2.160 178.714 176.600 -0.075 0.000 1.048 97 K CA 1.358 57.665 56.287 0.034 0.000 0.929 97 K CB -0.305 32.249 32.500 0.090 0.000 0.713 97 K HN 0.102 nan 8.250 nan 0.000 0.439 98 I N 1.512 121.835 120.570 -0.411 0.000 2.151 98 I HA -0.289 3.861 4.170 -0.033 0.000 0.243 98 I C 2.272 178.267 176.117 -0.204 0.000 1.080 98 I CA 1.396 62.298 61.300 -0.663 0.000 1.339 98 I CB -0.352 37.083 38.000 -0.943 0.000 1.039 98 I HN 0.164 nan 8.210 nan 0.000 0.409 99 A N -0.863 122.003 122.820 0.076 0.000 2.235 99 A HA 0.041 4.341 4.320 -0.033 0.000 0.208 99 A C 1.850 179.584 177.584 0.251 0.000 1.172 99 A CA 0.773 52.959 52.037 0.248 0.000 0.786 99 A CB -0.248 19.097 19.000 0.575 0.000 0.804 99 A HN 0.352 nan 8.150 nan 0.000 0.479 100 S N -1.039 114.775 115.700 0.189 0.000 2.593 100 S HA 0.212 4.662 4.470 -0.033 0.000 0.236 100 S C 1.614 176.277 174.600 0.105 0.000 0.991 100 S CA 0.215 58.511 58.200 0.161 0.000 0.963 100 S CB 0.562 63.868 63.200 0.177 0.000 0.865 100 S HN 0.649 nan 8.310 nan 0.000 0.488 101 G N 1.464 110.321 108.800 0.094 0.000 2.534 101 G HA2 0.319 4.259 3.960 -0.033 0.000 0.217 101 G HA3 0.319 4.259 3.960 -0.033 0.000 0.217 101 G C 1.063 175.995 174.900 0.053 0.000 1.128 101 G CA 0.530 45.674 45.100 0.073 0.000 0.784 101 G HN 0.818 nan 8.290 nan 0.000 0.542 102 G N -0.643 108.196 108.800 0.064 0.000 2.159 102 G HA2 -0.206 3.734 3.960 -0.033 0.000 0.170 102 G HA3 -0.206 3.734 3.960 -0.033 0.000 0.170 102 G C 0.364 175.303 174.900 0.065 0.000 1.007 102 G CA 0.272 45.404 45.100 0.053 0.000 0.672 102 G HN 0.494 nan 8.290 nan 0.000 0.507 103 N N 0.095 118.844 118.700 0.081 0.000 2.241 103 N HA 0.388 5.108 4.740 -0.033 0.000 0.238 103 N C 1.398 176.985 175.510 0.129 0.000 1.244 103 N CA 0.829 53.935 53.050 0.093 0.000 0.880 103 N CB 0.710 39.241 38.487 0.073 0.000 1.179 103 N HN 1.128 nan 8.380 nan 0.000 0.513 104 G N 1.791 110.695 108.800 0.172 0.000 2.574 104 G HA2 -0.334 3.606 3.960 -0.033 0.000 0.282 104 G HA3 -0.334 3.606 3.960 -0.033 0.000 0.282 104 G C 0.428 175.347 174.900 0.032 0.000 1.257 104 G CA 0.170 45.449 45.100 0.299 0.000 0.956 104 G HN 0.284 nan 8.290 nan 0.000 0.560 105 M N 1.675 121.039 119.600 -0.394 0.000 2.581 105 M HA 0.112 4.572 4.480 -0.033 0.000 0.224 105 M C 1.736 177.884 176.300 -0.254 0.000 1.171 105 M CA 0.007 54.935 55.300 -0.620 0.000 0.993 105 M CB -0.234 31.157 32.600 -2.016 0.000 1.685 105 M HN 0.448 nan 8.290 nan 0.000 0.479 106 N N 1.080 119.797 118.700 0.029 0.000 2.453 106 N HA -0.061 4.659 4.740 -0.033 0.000 0.183 106 N C 1.625 177.214 175.510 0.131 0.000 1.041 106 N CA 0.938 54.120 53.050 0.221 0.000 0.900 106 N CB 0.125 38.729 38.487 0.196 0.000 0.961 106 N HN 0.402 nan 8.380 nan 0.000 0.443 107 A N 0.171 122.969 122.820 -0.037 0.000 2.067 107 A HA -0.082 4.218 4.320 -0.033 0.000 0.219 107 A C 0.664 178.162 177.584 -0.145 0.000 1.158 107 A CA 0.241 52.200 52.037 -0.131 0.000 0.661 107 A CB -0.260 18.584 19.000 -0.260 0.000 0.801 107 A HN 0.278 nan 8.150 nan 0.000 0.452 108 W N 1.556 122.861 121.300 0.008 0.000 2.497 108 W HA 0.300 4.945 4.660 -0.026 0.000 0.354 108 W C 1.325 177.917 176.519 0.121 0.000 1.111 108 W CA -0.013 57.351 57.345 0.031 0.000 1.510 108 W CB 0.200 29.634 29.460 -0.043 0.000 1.466 108 W HN 0.273 nan 8.180 nan 0.000 0.409 109 V N 1.873 121.916 119.914 0.215 0.000 2.407 109 V HA -0.245 3.855 4.120 -0.033 0.000 0.248 109 V C 1.936 178.089 176.094 0.098 0.000 1.055 109 V CA 2.230 64.607 62.300 0.128 0.000 1.049 109 V CB -0.995 30.864 31.823 0.060 0.000 0.662 109 V HN 0.398 nan 8.190 nan 0.000 0.455 110 A N -0.479 122.421 122.820 0.134 0.000 1.968 110 A HA -0.120 4.180 4.320 -0.033 0.000 0.217 110 A C 1.898 179.475 177.584 -0.012 0.000 1.169 110 A CA 1.412 53.483 52.037 0.057 0.000 0.638 110 A CB -0.993 18.078 19.000 0.118 0.000 0.812 110 A HN 0.873 nan 8.150 nan 0.000 0.446 111 W N 0.929 122.190 121.300 -0.065 0.000 2.381 111 W HA -0.127 4.514 4.660 -0.031 0.000 0.301 111 W C 2.239 178.663 176.519 -0.158 0.000 1.205 111 W CA 1.729 58.978 57.345 -0.160 0.000 1.285 111 W CB -0.111 29.236 29.460 -0.189 0.000 1.133 111 W HN 0.188 nan 8.180 nan 0.000 0.521 112 R N 0.077 120.492 120.500 -0.141 0.000 2.073 112 R HA -0.171 4.149 4.340 -0.033 0.000 0.234 112 R C 1.783 177.839 176.300 -0.408 0.000 1.134 112 R CA 1.753 57.629 56.100 -0.373 0.000 0.952 112 R CB -0.915 29.364 30.300 -0.035 0.000 0.850 112 R HN 0.257 nan 8.270 nan 0.000 0.433 113 N N 0.194 118.726 118.700 -0.280 0.000 2.300 113 N HA -0.065 4.655 4.740 -0.033 0.000 0.179 113 N C 1.297 176.582 175.510 -0.376 0.000 1.016 113 N CA 0.975 53.864 53.050 -0.268 0.000 0.876 113 N CB 0.120 38.500 38.487 -0.177 0.000 0.979 113 N HN 0.213 nan 8.380 nan 0.000 0.432 114 R N -1.219 118.951 120.500 -0.550 0.000 2.509 114 R HA 0.354 4.674 4.340 -0.033 0.000 0.297 114 R C 0.883 176.780 176.300 -0.670 0.000 0.951 114 R CA 0.058 55.726 56.100 -0.721 0.000 1.103 114 R CB -0.070 29.385 30.300 -1.407 0.000 1.283 114 R HN 0.202 nan 8.270 nan 0.000 0.534 115 c N 0.591 118.786 118.600 -0.675 0.000 2.374 115 c HA 0.242 4.792 4.570 -0.033 0.000 0.412 115 c C 1.150 174.868 174.090 -0.620 0.000 1.421 115 c CA -0.447 55.545 56.329 -0.562 0.000 2.484 115 c CB 0.231 42.406 42.510 -0.558 0.000 2.598 115 c HN 0.284 nan 8.230 nan 0.000 0.584 116 K N 1.351 121.051 120.400 -1.168 0.000 2.477 116 K HA 0.202 4.502 4.320 -0.033 0.000 0.275 116 K C 1.209 177.580 176.600 -0.381 0.000 1.054 116 K CA 1.291 57.014 56.287 -0.939 0.000 1.135 116 K CB -0.296 31.481 32.500 -1.205 0.000 0.854 116 K HN 0.750 nan 8.250 nan 0.000 0.484 117 G N 2.557 111.262 108.800 -0.158 0.000 2.189 117 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.267 117 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.267 117 G C 0.304 175.181 174.900 -0.039 0.000 0.975 117 G CA 0.943 46.005 45.100 -0.064 0.000 0.644 117 G HN 0.834 nan 8.290 nan 0.000 0.537 118 T N -2.364 112.162 114.554 -0.046 0.000 2.852 118 T HA 0.530 4.860 4.350 -0.033 0.000 0.281 118 T C -0.154 174.592 174.700 0.078 0.000 0.993 118 T CA 0.095 62.200 62.100 0.009 0.000 0.933 118 T CB 1.563 70.444 68.868 0.022 0.000 1.187 118 T HN -0.044 nan 8.240 nan 0.000 0.559 119 D N 0.949 121.414 120.400 0.108 0.000 2.435 119 D HA 0.222 4.842 4.640 -0.033 0.000 0.230 119 D C 1.455 177.905 176.300 0.250 0.000 1.215 119 D CA -0.412 53.676 54.000 0.148 0.000 0.947 119 D CB 0.253 41.115 40.800 0.104 0.000 1.048 119 D HN 0.507 nan 8.370 nan 0.000 0.512 120 V N 1.859 121.941 119.914 0.279 0.000 3.141 120 V HA -0.109 3.991 4.120 -0.033 0.000 0.265 120 V C 2.034 178.373 176.094 0.409 0.000 1.126 120 V CA 0.876 63.416 62.300 0.400 0.000 1.141 120 V CB -0.531 31.454 31.823 0.270 0.000 0.743 120 V HN 0.543 nan 8.190 nan 0.000 0.492 121 H N 1.869 121.071 119.070 0.221 0.000 2.387 121 H HA -0.010 4.527 4.556 -0.033 0.000 0.299 121 H C 2.301 177.707 175.328 0.131 0.000 1.090 121 H CA 1.807 57.955 56.048 0.167 0.000 1.332 121 H CB -0.247 29.578 29.762 0.106 0.000 1.386 121 H HN 0.491 nan 8.280 nan 0.000 0.516 122 A N 0.476 123.448 122.820 0.253 0.000 1.958 122 A HA -0.232 4.068 4.320 -0.033 0.000 0.221 122 A C 2.260 179.784 177.584 -0.101 0.000 1.178 122 A CA 1.695 53.731 52.037 -0.002 0.000 0.642 122 A CB -1.524 17.373 19.000 -0.172 0.000 0.816 122 A HN 0.599 nan 8.150 nan 0.000 0.453 123 W N 0.027 121.422 121.300 0.158 0.000 2.538 123 W HA 0.008 4.649 4.660 -0.031 0.000 0.254 123 W C 1.841 178.442 176.519 0.138 0.000 1.249 123 W CA 1.058 58.488 57.345 0.142 0.000 1.253 123 W CB -0.233 29.309 29.460 0.138 0.000 1.130 123 W HN 0.581 nan 8.180 nan 0.000 0.618 124 I N -2.891 117.854 120.570 0.291 0.000 4.187 124 I HA 0.315 4.465 4.170 -0.033 0.000 0.326 124 I C 0.715 176.943 176.117 0.184 0.000 1.302 124 I CA -0.467 60.960 61.300 0.211 0.000 1.196 124 I CB -0.343 37.739 38.000 0.137 0.000 1.095 124 I HN -0.403 nan 8.210 nan 0.000 0.411 125 R N 2.723 123.349 120.500 0.211 0.000 2.473 125 R HA 0.350 4.670 4.340 -0.033 0.000 0.315 125 R C 0.957 177.298 176.300 0.069 0.000 0.972 125 R CA 1.276 57.459 56.100 0.139 0.000 1.047 125 R CB 0.287 30.627 30.300 0.065 0.000 0.932 125 R HN 0.645 nan 8.270 nan 0.000 0.411 126 G N 1.649 110.488 108.800 0.064 0.000 3.031 126 G HA2 -0.254 3.686 3.960 -0.033 0.000 0.198 126 G HA3 -0.254 3.686 3.960 -0.033 0.000 0.198 126 G C 0.173 175.101 174.900 0.047 0.000 1.242 126 G CA -0.383 44.741 45.100 0.041 0.000 0.878 126 G HN 0.657 nan 8.290 nan 0.000 0.493 127 c N 1.808 120.446 118.600 0.063 0.000 2.608 127 c HA 0.382 4.932 4.570 -0.033 0.000 0.407 127 c C 2.125 176.244 174.090 0.048 0.000 1.322 127 c CA 0.960 57.323 56.329 0.056 0.000 1.778 127 c CB 0.865 43.417 42.510 0.069 0.000 2.654 127 c HN 0.705 nan 8.230 nan 0.000 0.622 128 R N 0.453 120.974 120.500 0.036 0.000 2.070 128 R HA 0.053 4.373 4.340 -0.033 0.000 0.233 128 R C 0.813 177.133 176.300 0.034 0.000 1.137 128 R CA 1.101 57.219 56.100 0.030 0.000 0.945 128 R CB -0.657 29.656 30.300 0.021 0.000 0.845 128 R HN 0.719 nan 8.270 nan 0.000 0.430 129 L N 0.000 121.244 121.223 0.034 0.000 2.949 129 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 129 L CA 0.000 54.860 54.840 0.034 0.000 0.813 129 L CB 0.000 42.087 42.059 0.046 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502