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 1yl1_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.194 0.000 1.064 2 V N 5.020 124.913 119.914 -0.035 0.000 2.311 2 V HA 0.387 4.500 4.120 -0.012 0.000 0.275 2 V C -0.223 175.883 176.094 0.020 0.000 1.022 2 V CA -0.560 61.782 62.300 0.070 0.000 0.830 2 V CB 0.112 31.981 31.823 0.077 0.000 1.012 2 V HN 0.561 nan 8.190 nan 0.000 0.452 3 F N 2.600 122.574 119.950 0.040 0.000 2.450 3 F HA 0.509 5.038 4.527 0.003 0.000 0.339 3 F C 1.355 177.075 175.800 -0.134 0.000 1.146 3 F CA 0.763 58.721 58.000 -0.070 0.000 1.267 3 F CB 0.742 39.648 39.000 -0.156 0.000 1.178 3 F HN 0.529 nan 8.300 nan 0.000 0.585 4 G N 1.676 110.495 108.800 0.033 0.000 2.451 4 G HA2 0.261 4.214 3.960 -0.012 0.000 0.303 4 G HA3 0.261 4.214 3.960 -0.012 0.000 0.303 4 G C 0.649 175.398 174.900 -0.251 0.000 1.166 4 G CA -0.634 44.437 45.100 -0.048 0.000 0.884 4 G HN 0.763 nan 8.290 nan 0.000 0.514 5 R N 0.031 120.381 120.500 -0.250 0.000 2.097 5 R HA -0.150 4.183 4.340 -0.012 0.000 0.236 5 R C 2.325 178.512 176.300 -0.188 0.000 1.135 5 R CA 2.337 58.242 56.100 -0.325 0.000 0.934 5 R CB -0.694 29.631 30.300 0.042 0.000 0.846 5 R HN 0.533 nan 8.270 nan 0.000 0.431 6 c N 0.548 119.109 118.600 -0.065 0.000 2.435 6 c HA -0.019 4.543 4.570 -0.012 0.000 0.279 6 c C 2.528 176.602 174.090 -0.026 0.000 1.321 6 c CA 0.750 57.063 56.329 -0.028 0.000 1.752 6 c CB -0.786 41.723 42.510 -0.000 0.000 1.959 6 c HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.709 120.904 120.200 -0.008 0.000 2.072 7 E HA -0.224 4.119 4.350 -0.012 0.000 0.191 7 E C 2.050 178.698 176.600 0.080 0.000 0.985 7 E CA 1.024 57.468 56.400 0.073 0.000 0.801 7 E CB -0.164 29.613 29.700 0.129 0.000 0.750 7 E HN 0.501 nan 8.360 nan 0.000 0.452 8 L N 0.919 122.105 121.223 -0.062 0.000 2.056 8 L HA -0.022 4.311 4.340 -0.012 0.000 0.207 8 L C 2.310 179.026 176.870 -0.257 0.000 1.078 8 L CA 2.100 56.715 54.840 -0.374 0.000 0.749 8 L CB -0.797 40.906 42.059 -0.594 0.000 0.901 8 L HN 0.187 nan 8.230 nan 0.000 0.433 9 A N -0.263 122.464 122.820 -0.155 0.000 1.892 9 A HA -0.197 4.116 4.320 -0.012 0.000 0.218 9 A C 2.462 180.015 177.584 -0.051 0.000 1.188 9 A CA 2.203 54.196 52.037 -0.073 0.000 0.631 9 A CB -1.291 17.701 19.000 -0.013 0.000 0.822 9 A HN 0.589 nan 8.150 nan 0.000 0.447 10 A N -0.402 122.400 122.820 -0.031 0.000 1.902 10 A HA 0.186 4.498 4.320 -0.012 0.000 0.217 10 A C 2.506 180.089 177.584 -0.002 0.000 1.181 10 A CA 2.087 54.120 52.037 -0.006 0.000 0.623 10 A CB -0.990 18.018 19.000 0.013 0.000 0.818 10 A HN 1.096 nan 8.150 nan 0.000 0.443 11 A N -0.611 122.200 122.820 -0.015 0.000 1.898 11 A HA -0.090 4.223 4.320 -0.012 0.000 0.216 11 A C 2.254 179.837 177.584 -0.002 0.000 1.181 11 A CA 1.763 53.809 52.037 0.015 0.000 0.620 11 A CB -0.504 18.462 19.000 -0.056 0.000 0.819 11 A HN 0.529 nan 8.150 nan 0.000 0.442 12 M N -1.005 118.512 119.600 -0.138 0.000 2.200 12 M HA -0.103 4.369 4.480 -0.012 0.000 0.265 12 M C 2.270 178.504 176.300 -0.110 0.000 1.066 12 M CA 1.802 56.989 55.300 -0.188 0.000 1.127 12 M CB -0.255 32.202 32.600 -0.238 0.000 1.379 12 M HN 0.461 nan 8.290 nan 0.000 0.420 13 K N 0.747 121.112 120.400 -0.059 0.000 2.057 13 K HA -0.200 4.113 4.320 -0.012 0.000 0.207 13 K C 2.100 178.681 176.600 -0.031 0.000 1.049 13 K CA 1.430 57.696 56.287 -0.034 0.000 0.931 13 K CB -0.086 32.409 32.500 -0.009 0.000 0.714 13 K HN 0.162 nan 8.250 nan 0.000 0.440 14 R N -0.380 120.112 120.500 -0.014 0.000 2.189 14 R HA -0.121 4.212 4.340 -0.012 0.000 0.223 14 R C 0.835 177.049 176.300 -0.142 0.000 1.092 14 R CA 1.496 57.560 56.100 -0.060 0.000 0.989 14 R CB -0.093 30.176 30.300 -0.051 0.000 0.876 14 R HN 0.332 nan 8.270 nan 0.000 0.457 15 H N -1.196 117.791 119.070 -0.138 0.000 2.524 15 H HA 0.259 4.807 4.556 -0.013 0.000 0.280 15 H C 0.651 175.853 175.328 -0.210 0.000 1.018 15 H CA 0.687 56.632 56.048 -0.171 0.000 1.165 15 H CB 0.958 30.593 29.762 -0.211 0.000 1.411 15 H HN 0.490 nan 8.280 nan 0.000 0.569 16 G N 0.576 109.321 108.800 -0.091 0.000 2.160 16 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.244 16 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.244 16 G C 0.869 175.676 174.900 -0.155 0.000 1.022 16 G CA 0.487 45.530 45.100 -0.095 0.000 0.741 16 G HN 0.465 nan 8.290 nan 0.000 0.508 17 L N -0.432 120.637 121.223 -0.257 0.000 2.375 17 L HA 0.166 4.499 4.340 -0.012 0.000 0.215 17 L C 1.367 178.174 176.870 -0.106 0.000 1.108 17 L CA 0.259 54.829 54.840 -0.451 0.000 0.830 17 L CB -0.013 41.474 42.059 -0.954 0.000 0.959 17 L HN 0.275 nan 8.230 nan 0.000 0.457 18 D N 1.491 121.894 120.400 0.006 0.000 2.451 18 D HA -0.073 4.560 4.640 -0.012 0.000 0.254 18 D C 0.383 176.793 176.300 0.183 0.000 1.204 18 D CA 0.666 54.746 54.000 0.134 0.000 0.896 18 D CB -0.169 40.681 40.800 0.084 0.000 1.136 18 D HN 0.207 nan 8.370 nan 0.000 0.499 19 N N 1.808 120.669 118.700 0.268 0.000 2.782 19 N HA -0.317 4.416 4.740 -0.012 0.000 0.251 19 N C -0.847 174.805 175.510 0.238 0.000 1.101 19 N CA 0.056 53.237 53.050 0.218 0.000 0.764 19 N CB -1.434 37.124 38.487 0.120 0.000 1.122 19 N HN 0.465 nan 8.380 nan 0.000 0.561 20 Y N 2.041 122.479 120.300 0.231 0.000 2.496 20 Y HA 0.112 4.656 4.550 -0.011 0.000 0.334 20 Y C 1.125 177.208 175.900 0.304 0.000 1.080 20 Y CA 0.226 58.440 58.100 0.190 0.000 1.355 20 Y CB 0.341 38.854 38.460 0.090 0.000 1.193 20 Y HN 0.032 nan 8.280 nan 0.000 0.523 21 R N 4.030 124.356 120.500 -0.290 0.000 3.770 21 R HA -0.199 4.134 4.340 -0.012 0.000 0.305 21 R C 1.002 177.263 176.300 -0.065 0.000 1.184 21 R CA 0.978 56.990 56.100 -0.147 0.000 0.823 21 R CB -2.019 28.286 30.300 0.009 0.000 1.285 21 R HN 1.460 nan 8.270 nan 0.000 0.499 22 G N -1.554 107.214 108.800 -0.055 0.000 2.176 22 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.253 22 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.253 22 G C -0.201 174.582 174.900 -0.195 0.000 0.979 22 G CA 0.468 45.480 45.100 -0.146 0.000 0.641 22 G HN 0.346 nan 8.290 nan 0.000 0.530 23 Y N 2.553 122.902 120.300 0.083 0.000 2.404 23 Y HA 0.517 5.060 4.550 -0.012 0.000 0.344 23 Y C 1.297 177.293 175.900 0.159 0.000 0.970 23 Y CA -0.230 57.888 58.100 0.030 0.000 1.180 23 Y CB 1.067 39.404 38.460 -0.205 0.000 1.138 23 Y HN 0.368 nan 8.280 nan 0.000 0.510 24 S N 2.687 118.521 115.700 0.224 0.000 2.576 24 S HA 0.033 4.496 4.470 -0.012 0.000 0.272 24 S C 1.317 176.098 174.600 0.301 0.000 1.352 24 S CA -0.693 57.643 58.200 0.225 0.000 1.021 24 S CB 0.683 63.978 63.200 0.159 0.000 0.887 24 S HN 0.874 nan 8.310 nan 0.000 0.542 25 L N 1.732 123.125 121.223 0.284 0.000 2.051 25 L HA -0.130 4.203 4.340 -0.012 0.000 0.214 25 L C 2.757 179.782 176.870 0.258 0.000 1.076 25 L CA 1.881 56.900 54.840 0.298 0.000 0.758 25 L CB -1.359 40.804 42.059 0.173 0.000 0.890 25 L HN 1.060 nan 8.230 nan 0.000 0.433 26 G N -0.521 108.412 108.800 0.221 0.000 2.503 26 G HA2 -0.333 3.620 3.960 -0.012 0.000 0.221 26 G HA3 -0.333 3.620 3.960 -0.012 0.000 0.221 26 G C 1.357 176.369 174.900 0.186 0.000 1.131 26 G CA 0.990 46.239 45.100 0.249 0.000 0.756 26 G HN 0.412 nan 8.290 nan 0.000 0.572 27 N N 0.124 118.901 118.700 0.129 0.000 2.120 27 N HA -0.105 4.627 4.740 -0.012 0.000 0.188 27 N C 2.001 177.369 175.510 -0.236 0.000 1.024 27 N CA 1.258 54.320 53.050 0.019 0.000 0.852 27 N CB -0.299 38.130 38.487 -0.096 0.000 1.003 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.102 122.328 121.300 -0.124 0.000 2.388 28 W HA -0.015 4.637 4.660 -0.012 0.000 0.294 28 W C 2.306 178.678 176.519 -0.245 0.000 1.212 28 W CA 0.049 57.233 57.345 -0.269 0.000 1.271 28 W CB -0.641 28.671 29.460 -0.248 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.569 119.371 119.914 0.044 0.000 2.453 29 V HA -0.300 3.813 4.120 -0.012 0.000 0.247 29 V C 2.134 178.049 176.094 -0.298 0.000 1.048 29 V CA 1.637 63.922 62.300 -0.025 0.000 1.049 29 V CB -1.068 30.800 31.823 0.076 0.000 0.672 29 V HN 0.415 nan 8.190 nan 0.000 0.457 30 c N 0.471 118.752 118.600 -0.532 0.000 2.446 30 c HA -0.066 4.497 4.570 -0.012 0.000 0.277 30 c C 3.088 176.866 174.090 -0.520 0.000 1.275 30 c CA 0.868 56.591 56.329 -1.009 0.000 1.727 30 c CB -1.135 41.005 42.510 -0.618 0.000 2.010 30 c HN 0.573 nan 8.230 nan 0.000 0.486 31 A N 0.434 123.109 122.820 -0.241 0.000 1.877 31 A HA 0.091 4.404 4.320 -0.012 0.000 0.216 31 A C 2.485 179.928 177.584 -0.234 0.000 1.186 31 A CA 2.260 54.191 52.037 -0.176 0.000 0.620 31 A CB -1.226 17.543 19.000 -0.385 0.000 0.822 31 A HN 0.844 nan 8.150 nan 0.000 0.443 32 A N -0.124 122.555 122.820 -0.236 0.000 1.933 32 A HA -0.151 4.162 4.320 -0.012 0.000 0.218 32 A C 2.052 179.438 177.584 -0.329 0.000 1.175 32 A CA 2.400 54.345 52.037 -0.154 0.000 0.628 32 A CB -0.414 18.593 19.000 0.012 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.218 119.789 120.400 -0.654 0.000 2.009 33 K HA -0.097 4.216 4.320 -0.012 0.000 0.210 33 K C 1.351 177.426 176.600 -0.874 0.000 1.049 33 K CA 2.059 57.566 56.287 -1.300 0.000 0.929 33 K CB -0.710 30.790 32.500 -1.667 0.000 0.714 33 K HN 0.456 nan 8.250 nan 0.000 0.440 34 F N 0.485 120.215 119.950 -0.368 0.000 2.710 34 F HA 0.084 4.605 4.527 -0.010 0.000 0.298 34 F C 2.100 177.824 175.800 -0.126 0.000 1.137 34 F CA 0.043 57.919 58.000 -0.206 0.000 1.444 34 F CB 0.243 39.151 39.000 -0.153 0.000 1.111 34 F HN 0.071 nan 8.300 nan 0.000 0.580 35 E N -0.099 120.105 120.200 0.007 0.000 2.102 35 E HA -0.064 4.279 4.350 -0.012 0.000 0.190 35 E C 1.937 178.545 176.600 0.013 0.000 0.971 35 E CA 1.523 57.951 56.400 0.047 0.000 0.821 35 E CB -0.110 29.625 29.700 0.058 0.000 0.777 35 E HN 0.345 nan 8.360 nan 0.000 0.460 36 S N -0.817 114.853 115.700 -0.050 0.000 2.787 36 S HA 0.099 4.562 4.470 -0.012 0.000 0.255 36 S C 0.388 174.939 174.600 -0.082 0.000 1.051 36 S CA 0.255 58.438 58.200 -0.029 0.000 1.124 36 S CB 0.164 63.377 63.200 0.021 0.000 1.104 36 S HN 0.110 nan 8.310 nan 0.000 0.623 37 N N 1.149 119.701 118.700 -0.248 0.000 2.754 37 N HA -0.222 4.511 4.740 -0.012 0.000 0.248 37 N C -0.427 174.939 175.510 -0.239 0.000 1.093 37 N CA 0.887 53.706 53.050 -0.385 0.000 0.699 37 N CB -2.396 35.992 38.487 -0.165 0.000 1.016 37 N HN 0.563 nan 8.380 nan 0.000 0.552 38 F N -4.024 115.911 119.950 -0.026 0.000 3.006 38 F HA -0.277 4.243 4.527 -0.012 0.000 0.289 38 F C 0.748 176.616 175.800 0.114 0.000 0.772 38 F CA 0.818 58.839 58.000 0.036 0.000 1.162 38 F CB -2.155 36.890 39.000 0.075 0.000 1.382 38 F HN 0.471 nan 8.300 nan 0.000 0.406 39 N N 0.804 119.630 118.700 0.210 0.000 2.437 39 N HA 0.315 5.048 4.740 -0.012 0.000 0.259 39 N C 1.128 176.730 175.510 0.154 0.000 0.983 39 N CA 0.504 53.654 53.050 0.167 0.000 0.937 39 N CB 1.203 39.749 38.487 0.098 0.000 1.122 39 N HN 0.191 nan 8.380 nan 0.000 0.499 40 T N 0.701 115.364 114.554 0.182 0.000 3.007 40 T HA -0.117 4.226 4.350 -0.012 0.000 0.270 40 T C 0.868 175.640 174.700 0.120 0.000 1.107 40 T CA 1.182 63.376 62.100 0.157 0.000 1.118 40 T CB -0.102 68.873 68.868 0.178 0.000 0.889 40 T HN 0.596 nan 8.240 nan 0.000 0.506 41 Q N 0.751 120.612 119.800 0.101 0.000 2.280 41 Q HA 0.482 4.815 4.340 -0.012 0.000 0.201 41 Q C 0.625 176.672 176.000 0.078 0.000 0.890 41 Q CA -0.306 55.551 55.803 0.089 0.000 0.947 41 Q CB 0.316 29.096 28.738 0.069 0.000 1.081 41 Q HN 0.673 nan 8.270 nan 0.000 0.502 42 A N 1.859 124.722 122.820 0.072 0.000 2.488 42 A HA 0.303 4.615 4.320 -0.012 0.000 0.249 42 A C 0.365 177.957 177.584 0.012 0.000 1.083 42 A CA 0.212 52.274 52.037 0.041 0.000 0.768 42 A CB 0.100 19.124 19.000 0.040 0.000 1.017 42 A HN 0.217 nan 8.150 nan 0.000 0.496 43 T N 0.634 115.165 114.554 -0.037 0.000 2.912 43 T HA 0.692 5.035 4.350 -0.012 0.000 0.299 43 T C -0.967 173.658 174.700 -0.126 0.000 1.052 43 T CA -1.048 60.960 62.100 -0.152 0.000 0.996 43 T CB 1.492 70.255 68.868 -0.175 0.000 1.070 43 T HN 0.556 nan 8.240 nan 0.000 0.465 44 N N 1.330 119.929 118.700 -0.169 0.000 2.369 44 N HA 0.369 5.102 4.740 -0.012 0.000 0.287 44 N C -1.240 174.203 175.510 -0.112 0.000 1.067 44 N CA -0.693 52.299 53.050 -0.097 0.000 0.888 44 N CB 3.313 41.773 38.487 -0.045 0.000 1.616 44 N HN 0.650 nan 8.380 nan 0.000 0.482 45 R N 1.266 121.722 120.500 -0.073 0.000 2.486 45 R HA 0.386 4.719 4.340 -0.012 0.000 0.286 45 R C -0.492 175.795 176.300 -0.022 0.000 0.999 45 R CA -0.317 55.752 56.100 -0.053 0.000 0.993 45 R CB 0.877 31.155 30.300 -0.037 0.000 1.084 45 R HN 0.565 nan 8.270 nan 0.000 0.487 46 N N -0.627 118.068 118.700 -0.007 0.000 2.477 46 N HA 0.139 4.872 4.740 -0.012 0.000 0.284 46 N C 0.689 176.204 175.510 0.007 0.000 1.182 46 N CA -0.483 52.572 53.050 0.009 0.000 0.949 46 N CB 1.555 40.058 38.487 0.026 0.000 1.204 46 N HN 0.655 nan 8.380 nan 0.000 0.526 47 T N -2.724 111.837 114.554 0.011 0.000 2.833 47 T HA -0.201 4.142 4.350 -0.012 0.000 0.269 47 T C 1.122 175.825 174.700 0.005 0.000 1.054 47 T CA 1.297 63.401 62.100 0.008 0.000 1.135 47 T CB -0.355 68.519 68.868 0.010 0.000 0.869 47 T HN 0.693 nan 8.240 nan 0.000 0.466 48 D N 1.302 121.707 120.400 0.008 0.000 2.363 48 D HA 0.150 4.782 4.640 -0.012 0.000 0.226 48 D C 1.724 178.016 176.300 -0.012 0.000 1.020 48 D CA 0.817 54.816 54.000 -0.001 0.000 0.892 48 D CB -0.742 40.061 40.800 0.005 0.000 0.900 48 D HN 0.659 nan 8.370 nan 0.000 0.531 49 G N 0.211 109.008 108.800 -0.005 0.000 2.234 49 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.235 49 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.235 49 G C 0.486 175.387 174.900 0.001 0.000 0.997 49 G CA 0.444 45.540 45.100 -0.007 0.000 0.623 49 G HN 0.813 nan 8.290 nan 0.000 0.514 50 S N -0.194 115.507 115.700 0.003 0.000 2.608 50 S HA 0.711 5.174 4.470 -0.012 0.000 0.261 50 S C 0.016 174.637 174.600 0.035 0.000 1.314 50 S CA 0.850 59.066 58.200 0.027 0.000 0.992 50 S CB 1.894 65.110 63.200 0.026 0.000 0.935 50 S HN 0.796 nan 8.310 nan 0.000 0.564 51 T N 1.181 115.776 114.554 0.069 0.000 2.909 51 T HA 0.466 4.809 4.350 -0.012 0.000 0.299 51 T C -1.668 172.970 174.700 -0.103 0.000 1.073 51 T CA -0.747 61.305 62.100 -0.080 0.000 0.999 51 T CB 1.476 70.222 68.868 -0.203 0.000 1.098 51 T HN 0.633 nan 8.240 nan 0.000 0.477 52 D N 1.463 121.732 120.400 -0.217 0.000 2.177 52 D HA 0.439 5.072 4.640 -0.012 0.000 0.247 52 D C -0.910 175.218 176.300 -0.286 0.000 1.063 52 D CA -0.011 53.945 54.000 -0.073 0.000 0.867 52 D CB 1.171 41.980 40.800 0.015 0.000 1.168 52 D HN 0.429 nan 8.370 nan 0.000 0.445 53 Y N 0.113 120.477 120.300 0.106 0.000 2.462 53 Y HA 0.506 5.048 4.550 -0.013 0.000 0.346 53 Y C 1.136 177.090 175.900 0.091 0.000 0.976 53 Y CA -0.461 57.692 58.100 0.090 0.000 1.044 53 Y CB 2.215 40.725 38.460 0.083 0.000 1.230 53 Y HN 0.642 nan 8.280 nan 0.000 0.455 54 G N 1.643 110.576 108.800 0.221 0.000 2.693 54 G HA2 -0.317 3.636 3.960 -0.012 0.000 0.226 54 G HA3 -0.317 3.636 3.960 -0.012 0.000 0.226 54 G C 0.459 175.428 174.900 0.115 0.000 1.354 54 G CA 0.017 45.211 45.100 0.157 0.000 0.873 54 G HN 0.782 nan 8.290 nan 0.000 0.562 55 I N -0.196 120.427 120.570 0.089 0.000 2.315 55 I HA -0.019 4.144 4.170 -0.012 0.000 0.251 55 I C 2.142 178.278 176.117 0.032 0.000 1.125 55 I CA 1.960 63.293 61.300 0.055 0.000 1.392 55 I CB -0.129 37.871 38.000 0.000 0.000 1.065 55 I HN 0.408 nan 8.210 nan 0.000 0.424 56 L N 0.236 121.501 121.223 0.069 0.000 2.857 56 L HA 0.217 4.550 4.340 -0.012 0.000 0.249 56 L C 0.085 177.154 176.870 0.332 0.000 1.172 56 L CA -0.153 54.755 54.840 0.114 0.000 0.980 56 L CB 0.013 42.123 42.059 0.084 0.000 1.299 56 L HN 0.149 nan 8.230 nan 0.000 0.535 57 Q N 1.254 121.191 119.800 0.228 0.000 2.437 57 Q HA -0.191 4.142 4.340 -0.012 0.000 0.354 57 Q C -0.179 175.976 176.000 0.258 0.000 1.402 57 Q CA 1.004 56.938 55.803 0.219 0.000 1.020 57 Q CB -1.563 27.288 28.738 0.189 0.000 1.220 57 Q HN 0.505 nan 8.270 nan 0.000 0.368 58 I N 1.171 121.901 120.570 0.268 0.000 2.496 58 I HA 0.059 4.222 4.170 -0.012 0.000 0.285 58 I C 1.296 177.611 176.117 0.331 0.000 1.080 58 I CA -0.062 61.379 61.300 0.234 0.000 1.404 58 I CB 0.563 38.678 38.000 0.192 0.000 1.403 58 I HN 0.184 nan 8.210 nan 0.000 0.539 59 N N 4.006 122.929 118.700 0.372 0.000 2.520 59 N HA -0.005 4.728 4.740 -0.012 0.000 0.273 59 N C 0.980 176.742 175.510 0.420 0.000 1.155 59 N CA -0.011 53.278 53.050 0.398 0.000 0.967 59 N CB 1.275 39.997 38.487 0.390 0.000 1.092 59 N HN 0.709 nan 8.380 nan 0.000 0.457 60 S N 3.184 119.073 115.700 0.315 0.000 2.522 60 S HA -0.075 4.388 4.470 -0.012 0.000 0.227 60 S C 1.697 176.310 174.600 0.021 0.000 0.986 60 S CA 0.188 58.509 58.200 0.201 0.000 0.929 60 S CB 0.081 63.430 63.200 0.248 0.000 0.769 60 S HN 0.653 nan 8.310 nan 0.000 0.529 61 R N 0.619 121.088 120.500 -0.052 0.000 2.092 61 R HA 0.019 4.351 4.340 -0.012 0.000 0.231 61 R C 0.885 176.770 176.300 -0.690 0.000 1.119 61 R CA 1.776 57.620 56.100 -0.426 0.000 0.970 61 R CB -0.400 29.557 30.300 -0.572 0.000 0.864 61 R HN 0.671 nan 8.270 nan 0.000 0.440 62 W N -3.654 117.461 121.300 -0.307 0.000 2.974 62 W HA 0.315 4.967 4.660 -0.013 0.000 0.250 62 W C 1.068 177.098 176.519 -0.816 0.000 1.074 62 W CA -0.749 56.190 57.345 -0.677 0.000 1.410 62 W CB -0.425 28.387 29.460 -1.079 0.000 0.846 62 W HN -0.021 nan 8.180 nan 0.000 0.680 63 W N 0.549 121.974 121.300 0.210 0.000 2.808 63 W HA 0.300 4.953 4.660 -0.012 0.000 0.266 63 W C 0.827 177.384 176.519 0.063 0.000 1.247 63 W CA 0.248 57.665 57.345 0.121 0.000 1.440 63 W CB -0.242 29.280 29.460 0.104 0.000 1.040 63 W HN -0.269 nan 8.180 nan 0.000 0.606 64 c N -0.549 118.174 118.600 0.205 0.000 3.171 64 c HA 0.693 5.256 4.570 -0.012 0.000 0.308 64 c C -0.694 173.399 174.090 0.004 0.000 1.334 64 c CA -1.337 55.041 56.329 0.083 0.000 1.473 64 c CB 1.047 43.582 42.510 0.042 0.000 1.866 64 c HN 0.174 nan 8.230 nan 0.000 0.465 65 N N 0.768 119.444 118.700 -0.040 0.000 2.424 65 N HA 0.490 5.223 4.740 -0.012 0.000 0.271 65 N C -0.050 175.405 175.510 -0.091 0.000 0.985 65 N CA -0.134 52.883 53.050 -0.054 0.000 0.921 65 N CB 1.082 39.544 38.487 -0.042 0.000 1.149 65 N HN 0.841 nan 8.380 nan 0.000 0.492 66 D N 2.299 122.657 120.400 -0.071 0.000 2.440 66 D HA 0.198 4.830 4.640 -0.012 0.000 0.216 66 D C 1.075 177.366 176.300 -0.016 0.000 1.150 66 D CA 0.037 53.994 54.000 -0.072 0.000 0.832 66 D CB -0.384 40.405 40.800 -0.019 0.000 0.992 66 D HN 0.712 nan 8.370 nan 0.000 0.502 67 G N 2.147 110.934 108.800 -0.021 0.000 2.196 67 G HA2 -0.394 3.558 3.960 -0.012 0.000 0.268 67 G HA3 -0.394 3.558 3.960 -0.012 0.000 0.268 67 G C 0.869 175.766 174.900 -0.005 0.000 0.975 67 G CA 0.638 45.730 45.100 -0.014 0.000 0.648 67 G HN 0.663 nan 8.290 nan 0.000 0.538 68 R N -1.214 119.289 120.500 0.006 0.000 2.592 68 R HA 0.375 4.708 4.340 -0.012 0.000 0.439 68 R C -0.400 175.900 176.300 -0.001 0.000 0.995 68 R CA 0.225 56.329 56.100 0.008 0.000 1.141 68 R CB 0.038 30.353 30.300 0.025 0.000 1.495 68 R HN 0.150 nan 8.270 nan 0.000 0.579 69 T N 3.066 117.611 114.554 -0.016 0.000 3.053 69 T HA 0.335 4.678 4.350 -0.012 0.000 0.363 69 T C -2.636 172.017 174.700 -0.077 0.000 1.239 69 T CA -1.507 60.568 62.100 -0.042 0.000 1.071 69 T CB 1.600 70.444 68.868 -0.039 0.000 1.089 69 T HN 0.012 nan 8.240 nan 0.000 0.527 70 P HA 0.224 nan 4.420 nan 0.000 0.260 70 P C 1.029 178.255 177.300 -0.123 0.000 1.185 70 P CA 0.959 64.009 63.100 -0.082 0.000 0.763 70 P CB 0.203 31.864 31.700 -0.065 0.000 0.776 71 G N 2.133 110.858 108.800 -0.126 0.000 2.160 71 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.244 71 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.244 71 G C 0.254 175.008 174.900 -0.245 0.000 1.022 71 G CA 0.115 45.117 45.100 -0.165 0.000 0.741 71 G HN 0.753 nan 8.290 nan 0.000 0.508 72 S N -1.059 114.510 115.700 -0.218 0.000 2.601 72 S HA 0.714 5.177 4.470 -0.012 0.000 0.271 72 S C 1.152 175.623 174.600 -0.215 0.000 1.305 72 S CA -0.511 57.527 58.200 -0.270 0.000 1.022 72 S CB 2.313 65.403 63.200 -0.184 0.000 0.940 72 S HN 0.202 nan 8.310 nan 0.000 0.525 73 R N 1.014 121.371 120.500 -0.237 0.000 2.265 73 R HA 0.133 4.466 4.340 -0.012 0.000 0.194 73 R C 0.110 176.352 176.300 -0.096 0.000 0.931 73 R CA 0.223 56.234 56.100 -0.147 0.000 1.032 73 R CB -1.109 29.117 30.300 -0.123 0.000 0.980 73 R HN 0.915 nan 8.270 nan 0.000 0.497 74 N N 1.399 120.046 118.700 -0.088 0.000 2.705 74 N HA -0.182 4.551 4.740 -0.012 0.000 0.255 74 N C 0.614 176.133 175.510 0.016 0.000 1.008 74 N CA 0.157 53.196 53.050 -0.019 0.000 0.742 74 N CB -0.885 37.592 38.487 -0.016 0.000 0.906 74 N HN 0.148 nan 8.380 nan 0.000 0.541 75 L N -1.083 120.138 121.223 -0.002 0.000 2.191 75 L HA -0.137 4.196 4.340 -0.012 0.000 0.212 75 L C 2.041 179.033 176.870 0.205 0.000 1.103 75 L CA 1.263 56.144 54.840 0.069 0.000 0.769 75 L CB -1.052 40.977 42.059 -0.051 0.000 0.908 75 L HN 0.586 nan 8.230 nan 0.000 0.438 76 c N -0.725 118.033 118.600 0.264 0.000 2.626 76 c HA 0.143 4.706 4.570 -0.012 0.000 0.266 76 c C 1.349 175.508 174.090 0.114 0.000 1.317 76 c CA -0.600 55.856 56.329 0.211 0.000 1.716 76 c CB -1.718 40.931 42.510 0.232 0.000 1.819 76 c HN 0.688 nan 8.230 nan 0.000 0.578 77 N N 0.894 119.646 118.700 0.087 0.000 2.667 77 N HA -0.208 4.525 4.740 -0.012 0.000 0.263 77 N C -0.798 174.733 175.510 0.035 0.000 1.038 77 N CA 0.645 53.723 53.050 0.047 0.000 0.749 77 N CB -1.067 37.445 38.487 0.041 0.000 0.892 77 N HN 0.715 nan 8.380 nan 0.000 0.546 78 I N -0.493 120.096 120.570 0.031 0.000 2.842 78 I HA 0.456 4.619 4.170 -0.012 0.000 0.297 78 I C -2.568 173.540 176.117 -0.015 0.000 1.380 78 I CA -2.226 59.081 61.300 0.012 0.000 1.018 78 I CB 2.169 40.182 38.000 0.022 0.000 1.311 78 I HN -0.102 nan 8.210 nan 0.000 0.439 79 P HA 0.207 nan 4.420 nan 0.000 0.276 79 P C 0.262 177.482 177.300 -0.133 0.000 1.230 79 P CA -0.354 62.700 63.100 -0.078 0.000 0.776 79 P CB 0.704 32.367 31.700 -0.061 0.000 0.888 80 c N 1.231 119.676 118.600 -0.258 0.000 2.411 80 c HA -0.153 4.409 4.570 -0.012 0.000 0.279 80 c C 2.673 176.523 174.090 -0.400 0.000 1.288 80 c CA 1.850 57.885 56.329 -0.490 0.000 1.764 80 c CB -1.800 39.986 42.510 -1.207 0.000 1.974 80 c HN 0.684 nan 8.230 nan 0.000 0.498 81 S N 1.835 117.378 115.700 -0.261 0.000 2.419 81 S HA -0.104 4.358 4.470 -0.012 0.000 0.233 81 S C 1.903 176.481 174.600 -0.037 0.000 1.016 81 S CA 1.310 59.449 58.200 -0.101 0.000 0.974 81 S CB -0.493 62.674 63.200 -0.054 0.000 0.786 81 S HN 0.657 nan 8.310 nan 0.000 0.492 82 A N 1.697 124.490 122.820 -0.046 0.000 2.067 82 A HA 0.237 4.550 4.320 -0.012 0.000 0.219 82 A C 2.084 179.672 177.584 0.007 0.000 1.158 82 A CA 0.955 52.985 52.037 -0.012 0.000 0.661 82 A CB -0.725 18.266 19.000 -0.014 0.000 0.801 82 A HN 0.592 nan 8.150 nan 0.000 0.452 83 L N -0.852 120.377 121.223 0.011 0.000 2.610 83 L HA 0.087 4.419 4.340 -0.012 0.000 0.232 83 L C 1.259 178.184 176.870 0.091 0.000 1.149 83 L CA 0.177 55.050 54.840 0.055 0.000 0.872 83 L CB -0.190 41.925 42.059 0.093 0.000 0.992 83 L HN 0.335 nan 8.230 nan 0.000 0.447 84 L N -1.646 119.629 121.223 0.087 0.000 2.640 84 L HA 0.164 4.497 4.340 -0.012 0.000 0.230 84 L C 1.265 178.184 176.870 0.081 0.000 1.123 84 L CA -0.163 54.741 54.840 0.106 0.000 0.900 84 L CB 0.306 42.438 42.059 0.123 0.000 1.146 84 L HN 0.068 nan 8.230 nan 0.000 0.484 85 S N -0.095 115.643 115.700 0.062 0.000 2.584 85 S HA 0.010 4.472 4.470 -0.012 0.000 0.270 85 S C 1.554 176.200 174.600 0.077 0.000 1.346 85 S CA 0.174 58.406 58.200 0.054 0.000 1.018 85 S CB 1.097 64.320 63.200 0.038 0.000 0.899 85 S HN 0.394 nan 8.310 nan 0.000 0.542 86 S N 1.727 117.465 115.700 0.063 0.000 2.447 86 S HA -0.061 4.402 4.470 -0.012 0.000 0.233 86 S C 0.382 175.061 174.600 0.131 0.000 1.006 86 S CA 0.681 58.923 58.200 0.070 0.000 0.957 86 S CB -0.440 62.758 63.200 -0.004 0.000 0.773 86 S HN 0.809 nan 8.310 nan 0.000 0.507 87 D N 1.732 122.185 120.400 0.088 0.000 2.347 87 D HA 0.241 4.874 4.640 -0.012 0.000 0.235 87 D C 1.044 177.361 176.300 0.029 0.000 1.149 87 D CA -0.597 53.452 54.000 0.081 0.000 0.850 87 D CB 0.549 41.385 40.800 0.059 0.000 1.061 87 D HN 0.417 nan 8.370 nan 0.000 0.487 88 I N 0.794 121.341 120.570 -0.038 0.000 3.444 88 I HA -0.031 4.132 4.170 -0.012 0.000 0.287 88 I C 1.137 177.082 176.117 -0.286 0.000 1.302 88 I CA -0.029 61.163 61.300 -0.180 0.000 1.368 88 I CB -0.395 37.407 38.000 -0.330 0.000 1.048 88 I HN 0.176 nan 8.210 nan 0.000 0.487 89 T N 2.134 116.551 114.554 -0.229 0.000 2.624 89 T HA -0.289 4.054 4.350 -0.012 0.000 0.268 89 T C 2.161 176.804 174.700 -0.094 0.000 1.041 89 T CA 2.335 64.356 62.100 -0.131 0.000 1.159 89 T CB -0.392 68.527 68.868 0.084 0.000 0.863 89 T HN 0.667 nan 8.240 nan 0.000 0.434 90 A N 1.094 123.881 122.820 -0.055 0.000 1.908 90 A HA -0.113 4.199 4.320 -0.012 0.000 0.218 90 A C 2.648 180.200 177.584 -0.052 0.000 1.181 90 A CA 2.112 54.128 52.037 -0.035 0.000 0.627 90 A CB -0.930 18.064 19.000 -0.010 0.000 0.818 90 A HN 0.450 nan 8.150 nan 0.000 0.445 91 S N -0.620 115.037 115.700 -0.071 0.000 2.382 91 S HA -0.111 4.352 4.470 -0.012 0.000 0.228 91 S C 1.882 176.403 174.600 -0.132 0.000 1.027 91 S CA 1.373 59.534 58.200 -0.066 0.000 0.991 91 S CB -0.367 62.796 63.200 -0.062 0.000 0.823 91 S HN 0.351 nan 8.310 nan 0.000 0.469 92 V N 2.572 122.352 119.914 -0.223 0.000 2.358 92 V HA -0.186 3.927 4.120 -0.012 0.000 0.246 92 V C 1.898 177.831 176.094 -0.268 0.000 1.047 92 V CA 1.615 63.725 62.300 -0.318 0.000 1.035 92 V CB -0.871 30.718 31.823 -0.389 0.000 0.658 92 V HN 0.517 nan 8.190 nan 0.000 0.452 93 N N -0.845 117.753 118.700 -0.170 0.000 2.120 93 N HA -0.227 4.506 4.740 -0.012 0.000 0.188 93 N C 1.901 177.350 175.510 -0.101 0.000 1.024 93 N CA 1.581 54.554 53.050 -0.128 0.000 0.852 93 N CB -0.259 38.192 38.487 -0.059 0.000 1.003 93 N HN 0.499 nan 8.380 nan 0.000 0.424 94 c N 0.792 119.350 118.600 -0.071 0.000 2.457 94 c HA 0.152 4.715 4.570 -0.012 0.000 0.278 94 c C 2.874 176.895 174.090 -0.115 0.000 1.309 94 c CA 0.671 56.972 56.329 -0.047 0.000 1.735 94 c CB -1.104 41.409 42.510 0.004 0.000 1.992 94 c HN 0.456 nan 8.230 nan 0.000 0.493 95 A N 0.413 123.186 122.820 -0.079 0.000 1.933 95 A HA -0.175 4.138 4.320 -0.012 0.000 0.218 95 A C 2.195 179.797 177.584 0.030 0.000 1.175 95 A CA 1.727 53.803 52.037 0.064 0.000 0.628 95 A CB -0.547 18.450 19.000 -0.006 0.000 0.814 95 A HN 0.749 nan 8.150 nan 0.000 0.444 96 K N -0.585 119.716 120.400 -0.164 0.000 2.147 96 K HA -0.151 4.162 4.320 -0.012 0.000 0.205 96 K C 2.116 178.773 176.600 0.096 0.000 1.049 96 K CA 1.588 57.788 56.287 -0.146 0.000 0.936 96 K CB -0.085 32.110 32.500 -0.508 0.000 0.722 96 K HN 0.386 nan 8.250 nan 0.000 0.446 97 K N 1.370 121.771 120.400 0.002 0.000 2.062 97 K HA -0.022 4.291 4.320 -0.012 0.000 0.205 97 K C 1.810 178.382 176.600 -0.048 0.000 1.051 97 K CA 0.917 57.230 56.287 0.042 0.000 0.941 97 K CB -0.002 32.542 32.500 0.075 0.000 0.719 97 K HN 0.019 nan 8.250 nan 0.000 0.440 98 I N -0.230 120.140 120.570 -0.334 0.000 2.142 98 I HA -0.247 3.916 4.170 -0.012 0.000 0.240 98 I C 2.144 178.139 176.117 -0.204 0.000 1.078 98 I CA 1.010 61.931 61.300 -0.631 0.000 1.343 98 I CB -0.326 37.058 38.000 -1.028 0.000 1.046 98 I HN 0.021 nan 8.210 nan 0.000 0.405 99 V N 0.028 119.975 119.914 0.056 0.000 2.720 99 V HA -0.211 3.902 4.120 -0.012 0.000 0.256 99 V C 2.242 178.428 176.094 0.152 0.000 1.082 99 V CA 2.135 64.536 62.300 0.168 0.000 1.101 99 V CB -0.109 31.961 31.823 0.411 0.000 0.693 99 V HN 0.384 nan 8.190 nan 0.000 0.479 100 S N -0.495 115.299 115.700 0.157 0.000 2.501 100 S HA -0.074 4.389 4.470 -0.012 0.000 0.220 100 S C 1.492 176.145 174.600 0.089 0.000 0.997 100 S CA 0.713 58.990 58.200 0.127 0.000 0.919 100 S CB -0.213 63.078 63.200 0.151 0.000 0.778 100 S HN 0.780 nan 8.310 nan 0.000 0.523 101 D N 1.987 122.435 120.400 0.080 0.000 2.321 101 D HA -0.159 4.474 4.640 -0.012 0.000 0.194 101 D C 1.594 177.924 176.300 0.051 0.000 1.013 101 D CA 2.350 56.402 54.000 0.087 0.000 0.863 101 D CB -0.404 40.450 40.800 0.090 0.000 1.011 101 D HN 0.480 nan 8.370 nan 0.000 0.457 102 G N -2.181 106.638 108.800 0.031 0.000 4.276 102 G HA2 -0.089 3.864 3.960 -0.012 0.000 0.178 102 G HA3 -0.089 3.864 3.960 -0.012 0.000 0.178 102 G C 0.674 175.588 174.900 0.024 0.000 0.785 102 G CA 0.142 45.256 45.100 0.024 0.000 0.853 102 G HN 0.238 nan 8.290 nan 0.000 0.428 103 N N 1.547 120.253 118.700 0.010 0.000 2.214 103 N HA 0.317 5.050 4.740 -0.012 0.000 0.214 103 N C 1.477 177.010 175.510 0.039 0.000 1.132 103 N CA 0.936 53.999 53.050 0.022 0.000 0.856 103 N CB 1.480 39.964 38.487 -0.006 0.000 1.020 103 N HN 0.769 nan 8.380 nan 0.000 0.509 104 G N 2.066 110.891 108.800 0.041 0.000 2.582 104 G HA2 -0.356 3.596 3.960 -0.012 0.000 0.288 104 G HA3 -0.356 3.596 3.960 -0.012 0.000 0.288 104 G C 0.814 175.610 174.900 -0.173 0.000 1.247 104 G CA 0.330 45.451 45.100 0.036 0.000 0.972 104 G HN 0.253 nan 8.290 nan 0.000 0.557 105 M N 1.465 120.715 119.600 -0.584 0.000 2.686 105 M HA 0.014 4.487 4.480 -0.012 0.000 0.246 105 M C 1.992 178.179 176.300 -0.188 0.000 1.096 105 M CA 0.566 55.397 55.300 -0.781 0.000 1.076 105 M CB -0.385 30.819 32.600 -2.327 0.000 1.504 105 M HN 0.465 nan 8.290 nan 0.000 0.524 106 N N 0.937 119.670 118.700 0.055 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.012 0.000 0.185 106 N C 1.598 177.180 175.510 0.119 0.000 1.068 106 N CA 0.953 54.171 53.050 0.279 0.000 0.911 106 N CB 0.011 38.630 38.487 0.220 0.000 0.961 106 N HN 0.355 nan 8.380 nan 0.000 0.446 107 A N 0.176 122.964 122.820 -0.053 0.000 2.019 107 A HA -0.106 4.207 4.320 -0.012 0.000 0.219 107 A C 0.683 178.098 177.584 -0.283 0.000 1.164 107 A CA 0.532 52.408 52.037 -0.267 0.000 0.644 107 A CB -0.204 18.441 19.000 -0.592 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N 0.003 121.295 121.300 -0.012 0.000 2.311 108 W HA 0.344 4.997 4.660 -0.011 0.000 0.317 108 W C 1.148 177.735 176.519 0.114 0.000 1.065 108 W CA -0.708 56.659 57.345 0.036 0.000 1.364 108 W CB 1.092 30.549 29.460 -0.004 0.000 1.233 108 W HN 0.062 nan 8.180 nan 0.000 0.409 109 V N 4.958 125.011 119.914 0.230 0.000 2.392 109 V HA -0.315 3.798 4.120 -0.012 0.000 0.249 109 V C 1.965 178.145 176.094 0.144 0.000 1.059 109 V CA 3.038 65.431 62.300 0.155 0.000 1.051 109 V CB -0.310 31.569 31.823 0.093 0.000 0.658 109 V HN 0.586 nan 8.190 nan 0.000 0.455 110 A N -1.381 121.546 122.820 0.179 0.000 1.969 110 A HA -0.215 4.098 4.320 -0.012 0.000 0.218 110 A C 1.913 179.562 177.584 0.109 0.000 1.169 110 A CA 1.622 53.726 52.037 0.112 0.000 0.635 110 A CB -0.964 18.129 19.000 0.154 0.000 0.810 110 A HN 0.876 nan 8.150 nan 0.000 0.445 111 W N 0.873 122.199 121.300 0.043 0.000 2.381 111 W HA -0.115 4.537 4.660 -0.013 0.000 0.301 111 W C 2.288 178.803 176.519 -0.006 0.000 1.205 111 W CA 1.726 59.063 57.345 -0.014 0.000 1.285 111 W CB -0.107 29.309 29.460 -0.072 0.000 1.133 111 W HN 0.218 nan 8.180 nan 0.000 0.521 112 R N -0.101 120.418 120.500 0.032 0.000 2.073 112 R HA -0.150 4.183 4.340 -0.012 0.000 0.234 112 R C 1.757 177.907 176.300 -0.250 0.000 1.134 112 R CA 1.656 57.654 56.100 -0.170 0.000 0.952 112 R CB -0.812 29.527 30.300 0.064 0.000 0.850 112 R HN 0.225 nan 8.270 nan 0.000 0.433 113 N N 0.233 118.843 118.700 -0.151 0.000 2.446 113 N HA -0.027 4.706 4.740 -0.012 0.000 0.179 113 N C 1.147 176.524 175.510 -0.222 0.000 1.054 113 N CA 0.832 53.786 53.050 -0.160 0.000 0.905 113 N CB 0.282 38.705 38.487 -0.108 0.000 0.973 113 N HN 0.273 nan 8.380 nan 0.000 0.448 114 R N -1.560 118.778 120.500 -0.271 0.000 2.517 114 R HA 0.326 4.658 4.340 -0.012 0.000 0.265 114 R C 0.920 177.090 176.300 -0.217 0.000 0.921 114 R CA 0.004 55.902 56.100 -0.336 0.000 1.054 114 R CB 0.496 30.408 30.300 -0.648 0.000 1.340 114 R HN 0.111 nan 8.270 nan 0.000 0.551 115 c N 0.530 118.945 118.600 -0.308 0.000 2.426 115 c HA 0.190 4.753 4.570 -0.012 0.000 0.436 115 c C 0.997 174.796 174.090 -0.485 0.000 1.380 115 c CA -0.432 55.724 56.329 -0.287 0.000 2.446 115 c CB 0.098 42.430 42.510 -0.297 0.000 2.794 115 c HN 0.265 nan 8.230 nan 0.000 0.559 116 K N 1.274 121.063 120.400 -1.019 0.000 2.504 116 K HA 0.261 4.574 4.320 -0.012 0.000 0.278 116 K C 1.138 177.520 176.600 -0.362 0.000 1.025 116 K CA 1.329 57.074 56.287 -0.902 0.000 1.093 116 K CB -0.236 31.593 32.500 -1.119 0.000 0.873 116 K HN 0.710 nan 8.250 nan 0.000 0.483 117 G N 2.457 111.148 108.800 -0.181 0.000 2.179 117 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.260 117 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.260 117 G C 0.155 175.028 174.900 -0.045 0.000 0.977 117 G CA 0.716 45.766 45.100 -0.085 0.000 0.641 117 G HN 0.853 nan 8.290 nan 0.000 0.533 118 T N -2.540 111.996 114.554 -0.030 0.000 2.937 118 T HA 0.557 4.900 4.350 -0.012 0.000 0.283 118 T C -0.149 174.594 174.700 0.072 0.000 1.012 118 T CA 0.173 62.288 62.100 0.025 0.000 0.997 118 T CB 2.076 70.979 68.868 0.059 0.000 1.136 118 T HN 0.111 nan 8.240 nan 0.000 0.551 119 D N 1.040 121.485 120.400 0.076 0.000 2.498 119 D HA 0.161 4.794 4.640 -0.012 0.000 0.229 119 D C 1.586 177.974 176.300 0.146 0.000 1.188 119 D CA -0.302 53.745 54.000 0.079 0.000 1.028 119 D CB -0.286 40.533 40.800 0.032 0.000 1.087 119 D HN 0.519 nan 8.370 nan 0.000 0.510 120 V N 1.206 121.247 119.914 0.213 0.000 2.759 120 V HA -0.244 3.869 4.120 -0.012 0.000 0.256 120 V C 1.825 178.105 176.094 0.310 0.000 1.080 120 V CA 1.162 63.678 62.300 0.361 0.000 1.101 120 V CB -0.859 31.147 31.823 0.304 0.000 0.698 120 V HN 0.428 nan 8.190 nan 0.000 0.477 121 Q N 1.320 121.225 119.800 0.175 0.000 2.226 121 Q HA -0.084 4.248 4.340 -0.012 0.000 0.204 121 Q C 2.457 178.510 176.000 0.087 0.000 0.975 121 Q CA 1.707 57.586 55.803 0.127 0.000 0.866 121 Q CB -0.493 28.291 28.738 0.078 0.000 0.915 121 Q HN 0.766 nan 8.270 nan 0.000 0.440 122 A N 0.189 123.019 122.820 0.016 0.000 2.076 122 A HA -0.171 4.142 4.320 -0.012 0.000 0.220 122 A C 1.306 178.774 177.584 -0.194 0.000 1.160 122 A CA 0.909 52.867 52.037 -0.132 0.000 0.653 122 A CB -0.844 18.003 19.000 -0.254 0.000 0.801 122 A HN 0.529 nan 8.150 nan 0.000 0.455 123 W N 0.040 121.376 121.300 0.061 0.000 2.595 123 W HA 0.060 4.711 4.660 -0.014 0.000 0.257 123 W C 1.564 178.112 176.519 0.048 0.000 1.267 123 W CA 0.667 58.050 57.345 0.064 0.000 1.300 123 W CB 0.096 29.606 29.460 0.082 0.000 1.120 123 W HN 0.443 nan 8.180 nan 0.000 0.618 124 I N -1.806 118.885 120.570 0.201 0.000 4.081 124 I HA 0.347 4.510 4.170 -0.012 0.000 0.333 124 I C 0.259 176.417 176.117 0.068 0.000 1.413 124 I CA -0.315 61.063 61.300 0.129 0.000 1.110 124 I CB -0.984 37.090 38.000 0.123 0.000 1.082 124 I HN -0.255 nan 8.210 nan 0.000 0.402 125 R N 1.742 122.266 120.500 0.039 0.000 2.590 125 R HA 0.400 4.733 4.340 -0.012 0.000 0.274 125 R C 1.304 177.609 176.300 0.007 0.000 1.061 125 R CA 0.974 57.081 56.100 0.012 0.000 1.081 125 R CB 0.374 30.665 30.300 -0.015 0.000 0.984 125 R HN 0.503 nan 8.270 nan 0.000 0.448 126 G N 1.285 110.089 108.800 0.007 0.000 2.205 126 G HA2 -0.310 3.643 3.960 -0.012 0.000 0.261 126 G HA3 -0.310 3.643 3.960 -0.012 0.000 0.261 126 G C 0.175 175.082 174.900 0.011 0.000 0.980 126 G CA 0.039 45.142 45.100 0.005 0.000 0.632 126 G HN 0.632 nan 8.290 nan 0.000 0.533 127 c N 0.599 119.210 118.600 0.018 0.000 2.539 127 c HA 0.634 5.197 4.570 -0.012 0.000 0.392 127 c C 1.242 175.342 174.090 0.016 0.000 1.269 127 c CA -0.557 55.783 56.329 0.018 0.000 2.250 127 c CB 1.029 43.555 42.510 0.026 0.000 2.584 127 c HN 0.521 nan 8.230 nan 0.000 0.589 128 R N 2.685 123.193 120.500 0.013 0.000 2.565 128 R HA 0.495 4.828 4.340 -0.012 0.000 0.286 128 R C -0.727 175.580 176.300 0.012 0.000 1.256 128 R CA -0.124 55.983 56.100 0.011 0.000 1.238 128 R CB -0.264 30.041 30.300 0.008 0.000 1.153 128 R HN 0.710 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502