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 2c8p_1_A 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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 1 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 2 V N 5.291 125.216 119.914 0.019 0.000 2.348 2 V HA 0.391 4.504 4.120 -0.011 0.000 0.270 2 V C -0.190 175.951 176.094 0.078 0.000 1.037 2 V CA -0.451 61.920 62.300 0.118 0.000 0.872 2 V CB 0.156 32.043 31.823 0.107 0.000 1.002 2 V HN 0.549 nan 8.190 nan 0.000 0.464 3 F N 2.635 122.624 119.950 0.065 0.000 2.418 3 F HA 0.533 5.063 4.527 0.005 0.000 0.341 3 F C 1.390 177.169 175.800 -0.035 0.000 1.120 3 F CA 0.428 58.412 58.000 -0.027 0.000 1.232 3 F CB 0.849 39.771 39.000 -0.131 0.000 1.175 3 F HN 0.572 nan 8.300 nan 0.000 0.569 4 G N 2.030 110.888 108.800 0.096 0.000 2.569 4 G HA2 0.129 4.082 3.960 -0.011 0.000 0.249 4 G HA3 0.129 4.082 3.960 -0.011 0.000 0.249 4 G C 0.818 175.618 174.900 -0.167 0.000 1.216 4 G CA -0.530 44.592 45.100 0.037 0.000 0.845 4 G HN 0.812 nan 8.290 nan 0.000 0.568 5 R N -0.009 120.395 120.500 -0.160 0.000 2.097 5 R HA -0.148 4.185 4.340 -0.011 0.000 0.236 5 R C 2.401 178.585 176.300 -0.192 0.000 1.135 5 R CA 2.276 58.197 56.100 -0.298 0.000 0.934 5 R CB -0.691 29.685 30.300 0.126 0.000 0.846 5 R HN 0.545 nan 8.270 nan 0.000 0.431 6 c N 0.511 119.080 118.600 -0.052 0.000 2.450 6 c HA -0.005 4.559 4.570 -0.011 0.000 0.279 6 c C 2.527 176.605 174.090 -0.019 0.000 1.335 6 c CA 0.555 56.871 56.329 -0.021 0.000 1.749 6 c CB -0.750 41.765 42.510 0.009 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.667 120.870 120.200 0.004 0.000 2.051 7 E HA -0.243 4.100 4.350 -0.011 0.000 0.192 7 E C 2.042 178.710 176.600 0.113 0.000 0.991 7 E CA 1.150 57.604 56.400 0.090 0.000 0.799 7 E CB -0.165 29.618 29.700 0.137 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 8 L N 0.799 121.997 121.223 -0.042 0.000 2.056 8 L HA -0.040 4.293 4.340 -0.011 0.000 0.207 8 L C 2.271 178.986 176.870 -0.259 0.000 1.078 8 L CA 2.026 56.648 54.840 -0.363 0.000 0.749 8 L CB -0.725 40.939 42.059 -0.658 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.358 122.362 122.820 -0.167 0.000 1.883 9 A HA -0.188 4.125 4.320 -0.011 0.000 0.217 9 A C 2.463 180.018 177.584 -0.049 0.000 1.186 9 A CA 2.101 54.092 52.037 -0.077 0.000 0.624 9 A CB -1.239 17.752 19.000 -0.014 0.000 0.822 9 A HN 0.565 nan 8.150 nan 0.000 0.444 10 A N -0.296 122.507 122.820 -0.027 0.000 1.902 10 A HA 0.159 4.472 4.320 -0.011 0.000 0.217 10 A C 2.528 180.113 177.584 0.001 0.000 1.181 10 A CA 2.197 54.232 52.037 -0.003 0.000 0.623 10 A CB -1.065 17.945 19.000 0.016 0.000 0.818 10 A HN 1.111 nan 8.150 nan 0.000 0.443 11 A N -0.615 122.208 122.820 0.005 0.000 1.902 11 A HA -0.128 4.185 4.320 -0.011 0.000 0.217 11 A C 2.267 179.875 177.584 0.041 0.000 1.181 11 A CA 1.846 53.915 52.037 0.052 0.000 0.623 11 A CB -0.543 18.468 19.000 0.020 0.000 0.818 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.997 118.538 119.600 -0.110 0.000 2.159 12 M HA -0.149 4.324 4.480 -0.011 0.000 0.263 12 M C 2.279 178.515 176.300 -0.106 0.000 1.063 12 M CA 1.976 57.179 55.300 -0.162 0.000 1.110 12 M CB -0.263 32.206 32.600 -0.219 0.000 1.374 12 M HN 0.473 nan 8.290 nan 0.000 0.411 13 K N 0.563 120.928 120.400 -0.059 0.000 2.025 13 K HA -0.197 4.116 4.320 -0.011 0.000 0.207 13 K C 2.121 178.695 176.600 -0.043 0.000 1.049 13 K CA 1.390 57.654 56.287 -0.038 0.000 0.933 13 K CB -0.126 32.367 32.500 -0.013 0.000 0.714 13 K HN 0.169 nan 8.250 nan 0.000 0.438 14 R N -0.120 120.356 120.500 -0.041 0.000 2.103 14 R HA -0.191 4.143 4.340 -0.011 0.000 0.242 14 R C 1.136 177.320 176.300 -0.193 0.000 1.142 14 R CA 2.109 58.145 56.100 -0.107 0.000 0.960 14 R CB -0.292 29.941 30.300 -0.112 0.000 0.858 14 R HN 0.389 nan 8.270 nan 0.000 0.439 15 H N -1.546 117.453 119.070 -0.119 0.000 2.533 15 H HA 0.231 4.780 4.556 -0.013 0.000 0.271 15 H C 0.733 175.952 175.328 -0.182 0.000 1.000 15 H CA 0.750 56.708 56.048 -0.149 0.000 1.149 15 H CB 0.905 30.556 29.762 -0.186 0.000 1.375 15 H HN 0.610 nan 8.280 nan 0.000 0.582 16 G N 0.408 109.165 108.800 -0.072 0.000 2.137 16 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.237 16 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.237 16 G C 0.899 175.732 174.900 -0.111 0.000 1.002 16 G CA 0.344 45.405 45.100 -0.064 0.000 0.702 16 G HN 0.443 nan 8.290 nan 0.000 0.515 17 L N -0.115 120.959 121.223 -0.249 0.000 2.418 17 L HA 0.144 4.477 4.340 -0.011 0.000 0.218 17 L C 1.307 178.083 176.870 -0.156 0.000 1.125 17 L CA 0.332 54.890 54.840 -0.470 0.000 0.835 17 L CB -0.023 41.456 42.059 -0.966 0.000 0.953 17 L HN 0.258 nan 8.230 nan 0.000 0.454 18 D N 1.302 121.694 120.400 -0.012 0.000 2.412 18 D HA -0.088 4.545 4.640 -0.011 0.000 0.257 18 D C 0.770 177.170 176.300 0.167 0.000 1.217 18 D CA 0.654 54.724 54.000 0.115 0.000 0.897 18 D CB -0.046 40.799 40.800 0.074 0.000 1.132 18 D HN 0.142 nan 8.370 nan 0.000 0.493 19 N N 2.590 121.442 118.700 0.254 0.000 2.753 19 N HA -0.315 4.418 4.740 -0.011 0.000 0.251 19 N C -0.792 174.855 175.510 0.228 0.000 1.097 19 N CA 0.047 53.225 53.050 0.213 0.000 0.786 19 N CB -1.042 37.509 38.487 0.105 0.000 1.137 19 N HN 0.504 nan 8.380 nan 0.000 0.566 20 Y N 1.913 122.344 120.300 0.217 0.000 2.632 20 Y HA 0.002 4.546 4.550 -0.010 0.000 0.329 20 Y C 1.193 177.290 175.900 0.328 0.000 1.174 20 Y CA 0.710 58.920 58.100 0.184 0.000 1.469 20 Y CB 0.380 38.862 38.460 0.037 0.000 1.242 20 Y HN 0.075 nan 8.280 nan 0.000 0.540 21 R N 3.827 124.193 120.500 -0.223 0.000 3.741 21 R HA -0.224 4.109 4.340 -0.011 0.000 0.292 21 R C 1.001 177.318 176.300 0.028 0.000 1.176 21 R CA 1.034 57.124 56.100 -0.016 0.000 0.794 21 R CB -2.184 28.252 30.300 0.226 0.000 1.213 21 R HN 1.416 nan 8.270 nan 0.000 0.494 22 G N -1.396 107.394 108.800 -0.017 0.000 2.159 22 G HA2 -0.369 3.584 3.960 -0.011 0.000 0.256 22 G HA3 -0.369 3.584 3.960 -0.011 0.000 0.256 22 G C -0.209 174.568 174.900 -0.205 0.000 0.977 22 G CA 0.493 45.514 45.100 -0.132 0.000 0.652 22 G HN 0.388 nan 8.290 nan 0.000 0.531 23 Y N 2.360 122.732 120.300 0.119 0.000 2.404 23 Y HA 0.511 5.054 4.550 -0.011 0.000 0.344 23 Y C 1.282 177.299 175.900 0.196 0.000 0.970 23 Y CA -0.220 57.914 58.100 0.056 0.000 1.180 23 Y CB 1.063 39.389 38.460 -0.224 0.000 1.138 23 Y HN 0.379 nan 8.280 nan 0.000 0.510 24 S N 2.551 118.387 115.700 0.227 0.000 2.573 24 S HA -0.042 4.421 4.470 -0.011 0.000 0.277 24 S C 1.213 176.005 174.600 0.320 0.000 1.346 24 S CA -0.747 57.592 58.200 0.231 0.000 1.034 24 S CB 0.736 64.031 63.200 0.158 0.000 0.879 24 S HN 0.775 nan 8.310 nan 0.000 0.528 25 L N 3.139 124.541 121.223 0.298 0.000 2.051 25 L HA 0.006 4.339 4.340 -0.011 0.000 0.214 25 L C 2.456 179.485 176.870 0.266 0.000 1.076 25 L CA 2.537 57.560 54.840 0.306 0.000 0.758 25 L CB -1.528 40.635 42.059 0.173 0.000 0.890 25 L HN 1.018 nan 8.230 nan 0.000 0.433 26 G N -0.982 107.954 108.800 0.226 0.000 2.442 26 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.219 26 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.219 26 G C 1.499 176.511 174.900 0.186 0.000 1.141 26 G CA 0.880 46.131 45.100 0.252 0.000 0.763 26 G HN 0.497 nan 8.290 nan 0.000 0.554 27 N N 0.201 118.985 118.700 0.139 0.000 2.120 27 N HA -0.117 4.616 4.740 -0.011 0.000 0.188 27 N C 2.004 177.392 175.510 -0.203 0.000 1.024 27 N CA 1.269 54.345 53.050 0.044 0.000 0.852 27 N CB -0.302 38.162 38.487 -0.039 0.000 1.003 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 W N 1.155 122.398 121.300 -0.095 0.000 2.381 28 W HA -0.042 4.611 4.660 -0.011 0.000 0.301 28 W C 2.363 178.744 176.519 -0.231 0.000 1.205 28 W CA 0.098 57.295 57.345 -0.247 0.000 1.285 28 W CB -0.665 28.660 29.460 -0.225 0.000 1.133 28 W HN -0.187 nan 8.180 nan 0.000 0.521 29 V N -0.462 119.486 119.914 0.057 0.000 2.358 29 V HA -0.328 3.785 4.120 -0.011 0.000 0.246 29 V C 2.184 178.098 176.094 -0.300 0.000 1.047 29 V CA 1.706 63.990 62.300 -0.027 0.000 1.035 29 V CB -1.233 30.634 31.823 0.074 0.000 0.658 29 V HN 0.419 nan 8.190 nan 0.000 0.452 30 c N 0.490 118.750 118.600 -0.567 0.000 2.413 30 c HA -0.147 4.416 4.570 -0.011 0.000 0.276 30 c C 3.099 176.877 174.090 -0.519 0.000 1.248 30 c CA 1.009 56.717 56.329 -1.035 0.000 1.742 30 c CB -1.216 40.925 42.510 -0.615 0.000 2.017 30 c HN 0.586 nan 8.230 nan 0.000 0.481 31 A N 0.289 122.974 122.820 -0.226 0.000 1.877 31 A HA 0.079 4.393 4.320 -0.011 0.000 0.216 31 A C 2.479 179.940 177.584 -0.204 0.000 1.186 31 A CA 2.328 54.272 52.037 -0.154 0.000 0.620 31 A CB -1.207 17.576 19.000 -0.362 0.000 0.822 31 A HN 0.863 nan 8.150 nan 0.000 0.443 32 A N -0.169 122.531 122.820 -0.200 0.000 1.933 32 A HA -0.137 4.176 4.320 -0.011 0.000 0.218 32 A C 2.047 179.485 177.584 -0.243 0.000 1.175 32 A CA 2.344 54.320 52.037 -0.102 0.000 0.628 32 A CB -0.416 18.614 19.000 0.051 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.557 119.503 120.400 -0.567 0.000 2.009 33 K HA -0.137 4.176 4.320 -0.011 0.000 0.210 33 K C 1.280 177.402 176.600 -0.795 0.000 1.049 33 K CA 2.033 57.600 56.287 -1.199 0.000 0.929 33 K CB -0.592 30.896 32.500 -1.687 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 1.065 120.817 119.950 -0.329 0.000 2.512 34 F HA 0.136 4.657 4.527 -0.009 0.000 0.296 34 F C 2.100 177.836 175.800 -0.106 0.000 1.110 34 F CA 0.506 58.395 58.000 -0.185 0.000 1.446 34 F CB -0.152 38.765 39.000 -0.137 0.000 1.092 34 F HN 0.059 nan 8.300 nan 0.000 0.554 35 E N -0.063 120.166 120.200 0.047 0.000 2.046 35 E HA -0.102 4.241 4.350 -0.011 0.000 0.190 35 E C 1.971 178.589 176.600 0.029 0.000 0.982 35 E CA 1.784 58.224 56.400 0.068 0.000 0.800 35 E CB -0.368 29.382 29.700 0.084 0.000 0.756 35 E HN 0.418 nan 8.360 nan 0.000 0.449 36 S N -0.976 114.705 115.700 -0.032 0.000 2.787 36 S HA 0.091 4.555 4.470 -0.011 0.000 0.255 36 S C 0.506 175.069 174.600 -0.062 0.000 1.051 36 S CA 0.171 58.363 58.200 -0.012 0.000 1.124 36 S CB 0.221 63.443 63.200 0.037 0.000 1.104 36 S HN 0.059 nan 8.310 nan 0.000 0.623 37 N N 1.263 119.834 118.700 -0.215 0.000 2.708 37 N HA -0.229 4.504 4.740 -0.011 0.000 0.249 37 N C -0.456 174.921 175.510 -0.222 0.000 1.097 37 N CA 0.986 53.821 53.050 -0.358 0.000 0.710 37 N CB -2.242 36.145 38.487 -0.166 0.000 1.032 37 N HN 0.610 nan 8.380 nan 0.000 0.551 38 F N -3.990 115.947 119.950 -0.022 0.000 2.884 38 F HA -0.248 4.272 4.527 -0.012 0.000 0.294 38 F C 0.741 176.609 175.800 0.114 0.000 0.723 38 F CA 0.541 58.559 58.000 0.029 0.000 1.294 38 F CB -2.134 36.908 39.000 0.071 0.000 1.551 38 F HN 0.369 nan 8.300 nan 0.000 0.363 39 N N 1.050 119.881 118.700 0.218 0.000 2.439 39 N HA 0.279 5.012 4.740 -0.011 0.000 0.249 39 N C 1.237 176.843 175.510 0.160 0.000 1.003 39 N CA 0.693 53.848 53.050 0.176 0.000 0.942 39 N CB 1.245 39.795 38.487 0.106 0.000 1.115 39 N HN 0.239 nan 8.380 nan 0.000 0.505 40 T N 0.805 115.474 114.554 0.191 0.000 2.929 40 T HA -0.131 4.213 4.350 -0.011 0.000 0.271 40 T C 0.986 175.760 174.700 0.124 0.000 1.085 40 T CA 1.225 63.420 62.100 0.159 0.000 1.125 40 T CB -0.059 68.919 68.868 0.184 0.000 0.874 40 T HN 0.575 nan 8.240 nan 0.000 0.494 41 Q N 0.811 120.676 119.800 0.108 0.000 2.360 41 Q HA 0.462 4.795 4.340 -0.011 0.000 0.202 41 Q C 0.826 176.876 176.000 0.083 0.000 0.915 41 Q CA -0.187 55.672 55.803 0.094 0.000 0.943 41 Q CB 0.125 28.907 28.738 0.074 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 1.876 124.742 122.820 0.078 0.000 2.546 42 A HA 0.222 4.535 4.320 -0.011 0.000 0.243 42 A C 0.469 178.068 177.584 0.024 0.000 1.063 42 A CA 0.419 52.486 52.037 0.049 0.000 0.757 42 A CB 0.053 19.083 19.000 0.050 0.000 0.991 42 A HN 0.248 nan 8.150 nan 0.000 0.503 43 T N -0.061 114.476 114.554 -0.029 0.000 2.903 43 T HA 0.658 5.001 4.350 -0.011 0.000 0.299 43 T C -0.851 173.776 174.700 -0.120 0.000 1.093 43 T CA -0.876 61.139 62.100 -0.142 0.000 1.002 43 T CB 1.645 70.402 68.868 -0.185 0.000 1.127 43 T HN 0.808 nan 8.240 nan 0.000 0.488 44 N N 0.108 118.705 118.700 -0.171 0.000 2.425 44 N HA 0.482 5.215 4.740 -0.011 0.000 0.289 44 N C -1.346 174.091 175.510 -0.121 0.000 1.074 44 N CA -0.675 52.315 53.050 -0.101 0.000 0.905 44 N CB 2.042 40.501 38.487 -0.048 0.000 1.586 44 N HN 0.726 nan 8.380 nan 0.000 0.490 45 R N 2.257 122.708 120.500 -0.082 0.000 2.308 45 R HA 0.432 4.765 4.340 -0.011 0.000 0.305 45 R C -0.815 175.464 176.300 -0.036 0.000 1.053 45 R CA -0.172 55.889 56.100 -0.065 0.000 0.957 45 R CB -0.077 30.195 30.300 -0.046 0.000 1.022 45 R HN 0.705 nan 8.270 nan 0.000 0.461 46 N N 0.687 119.371 118.700 -0.027 0.000 2.495 46 N HA 0.108 4.841 4.740 -0.011 0.000 0.280 46 N C 0.606 176.110 175.510 -0.009 0.000 1.168 46 N CA -0.009 53.036 53.050 -0.010 0.000 0.978 46 N CB 1.278 39.766 38.487 0.001 0.000 1.191 46 N HN 0.757 nan 8.380 nan 0.000 0.497 47 T N -2.265 112.286 114.554 -0.005 0.000 2.759 47 T HA -0.241 4.102 4.350 -0.011 0.000 0.269 47 T C 1.155 175.849 174.700 -0.010 0.000 1.042 47 T CA 1.513 63.610 62.100 -0.006 0.000 1.140 47 T CB -0.357 68.510 68.868 -0.002 0.000 0.864 47 T HN 0.712 nan 8.240 nan 0.000 0.455 48 D N 1.303 121.696 120.400 -0.012 0.000 2.363 48 D HA 0.186 4.819 4.640 -0.011 0.000 0.226 48 D C 1.704 177.988 176.300 -0.027 0.000 1.020 48 D CA 0.773 54.760 54.000 -0.021 0.000 0.892 48 D CB -0.736 40.048 40.800 -0.026 0.000 0.900 48 D HN 0.662 nan 8.370 nan 0.000 0.531 49 G N 0.057 108.845 108.800 -0.020 0.000 2.213 49 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.236 49 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.236 49 G C 0.460 175.352 174.900 -0.013 0.000 0.991 49 G CA 0.399 45.488 45.100 -0.019 0.000 0.629 49 G HN 0.821 nan 8.290 nan 0.000 0.517 50 S N -0.214 115.476 115.700 -0.016 0.000 2.608 50 S HA 0.699 5.162 4.470 -0.011 0.000 0.261 50 S C 0.025 174.628 174.600 0.006 0.000 1.314 50 S CA 0.821 59.023 58.200 0.005 0.000 0.992 50 S CB 1.876 65.074 63.200 -0.004 0.000 0.935 50 S HN 0.754 nan 8.310 nan 0.000 0.564 51 T N 1.404 115.977 114.554 0.032 0.000 2.893 51 T HA 0.465 4.808 4.350 -0.011 0.000 0.293 51 T C -1.587 173.028 174.700 -0.140 0.000 1.027 51 T CA -0.748 61.277 62.100 -0.125 0.000 0.988 51 T CB 1.415 70.131 68.868 -0.254 0.000 1.043 51 T HN 0.635 nan 8.240 nan 0.000 0.461 52 D N 1.573 121.833 120.400 -0.235 0.000 2.177 52 D HA 0.437 5.070 4.640 -0.011 0.000 0.247 52 D C -0.909 175.224 176.300 -0.278 0.000 1.063 52 D CA -0.031 53.917 54.000 -0.086 0.000 0.867 52 D CB 1.225 42.031 40.800 0.009 0.000 1.168 52 D HN 0.449 nan 8.370 nan 0.000 0.445 53 Y N 0.016 120.373 120.300 0.096 0.000 2.442 53 Y HA 0.510 5.052 4.550 -0.013 0.000 0.344 53 Y C 1.037 176.987 175.900 0.084 0.000 0.976 53 Y CA -0.474 57.675 58.100 0.081 0.000 1.040 53 Y CB 2.320 40.825 38.460 0.074 0.000 1.228 53 Y HN 0.660 nan 8.280 nan 0.000 0.451 54 G N 1.578 110.506 108.800 0.214 0.000 2.660 54 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.215 54 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.215 54 G C 0.669 175.638 174.900 0.115 0.000 1.345 54 G CA -0.184 45.009 45.100 0.155 0.000 0.877 54 G HN 1.124 nan 8.290 nan 0.000 0.549 55 I N -2.043 118.575 120.570 0.080 0.000 2.454 55 I HA 0.157 4.320 4.170 -0.011 0.000 0.254 55 I C 1.969 178.109 176.117 0.038 0.000 1.156 55 I CA 1.712 63.043 61.300 0.051 0.000 1.433 55 I CB -0.263 37.729 38.000 -0.014 0.000 1.082 55 I HN 0.296 nan 8.210 nan 0.000 0.432 56 L N 0.839 122.105 121.223 0.071 0.000 2.857 56 L HA 0.255 4.588 4.340 -0.011 0.000 0.249 56 L C 0.065 177.133 176.870 0.331 0.000 1.172 56 L CA -0.155 54.758 54.840 0.121 0.000 0.980 56 L CB 0.060 42.164 42.059 0.075 0.000 1.299 56 L HN 0.230 nan 8.230 nan 0.000 0.535 57 Q N 1.052 120.990 119.800 0.229 0.000 2.439 57 Q HA -0.183 4.150 4.340 -0.011 0.000 0.325 57 Q C -0.165 175.988 176.000 0.255 0.000 1.372 57 Q CA 0.970 56.904 55.803 0.218 0.000 0.909 57 Q CB -1.658 27.190 28.738 0.183 0.000 1.167 57 Q HN 0.504 nan 8.270 nan 0.000 0.418 58 I N 1.053 121.786 120.570 0.271 0.000 2.496 58 I HA 0.071 4.234 4.170 -0.011 0.000 0.285 58 I C 1.241 177.556 176.117 0.330 0.000 1.080 58 I CA 0.048 61.493 61.300 0.242 0.000 1.404 58 I CB 0.592 38.706 38.000 0.190 0.000 1.403 58 I HN 0.152 nan 8.210 nan 0.000 0.539 59 N N 3.720 122.642 118.700 0.370 0.000 2.479 59 N HA 0.049 4.782 4.740 -0.011 0.000 0.285 59 N C 0.913 176.639 175.510 0.360 0.000 1.075 59 N CA -0.191 53.069 53.050 0.351 0.000 0.967 59 N CB 1.446 40.109 38.487 0.294 0.000 1.137 59 N HN 0.692 nan 8.380 nan 0.000 0.472 60 S N 3.000 118.869 115.700 0.281 0.000 2.515 60 S HA -0.095 4.369 4.470 -0.011 0.000 0.231 60 S C 1.698 176.298 174.600 0.001 0.000 0.987 60 S CA 0.247 58.553 58.200 0.178 0.000 0.936 60 S CB 0.035 63.373 63.200 0.230 0.000 0.766 60 S HN 0.645 nan 8.310 nan 0.000 0.528 61 R N 0.466 120.926 120.500 -0.066 0.000 2.096 61 R HA 0.031 4.364 4.340 -0.011 0.000 0.235 61 R C 1.146 177.048 176.300 -0.663 0.000 1.127 61 R CA 1.766 57.653 56.100 -0.354 0.000 0.968 61 R CB -0.519 29.573 30.300 -0.347 0.000 0.861 61 R HN 0.661 nan 8.270 nan 0.000 0.440 62 W N -3.365 117.723 121.300 -0.353 0.000 3.097 62 W HA 0.240 4.892 4.660 -0.012 0.000 0.245 62 W C 1.136 177.227 176.519 -0.713 0.000 1.120 62 W CA -0.597 56.292 57.345 -0.760 0.000 1.468 62 W CB 0.007 28.594 29.460 -1.455 0.000 0.851 62 W HN -0.013 nan 8.180 nan 0.000 0.692 63 W N -0.358 121.064 121.300 0.203 0.000 2.842 63 W HA 0.261 4.915 4.660 -0.011 0.000 0.267 63 W C 0.675 177.231 176.519 0.062 0.000 1.219 63 W CA -0.022 57.399 57.345 0.128 0.000 1.458 63 W CB 0.011 29.532 29.460 0.103 0.000 1.006 63 W HN -0.318 nan 8.180 nan 0.000 0.603 64 c N -0.706 118.017 118.600 0.205 0.000 3.090 64 c HA 0.654 5.218 4.570 -0.011 0.000 0.305 64 c C -0.631 173.462 174.090 0.005 0.000 1.292 64 c CA -1.363 55.014 56.329 0.079 0.000 1.482 64 c CB 0.943 43.466 42.510 0.021 0.000 1.897 64 c HN 0.155 nan 8.230 nan 0.000 0.469 65 N N 0.937 119.616 118.700 -0.035 0.000 2.422 65 N HA 0.478 5.211 4.740 -0.011 0.000 0.266 65 N C 0.148 175.608 175.510 -0.083 0.000 1.007 65 N CA -0.001 53.020 53.050 -0.048 0.000 0.941 65 N CB 0.991 39.457 38.487 -0.036 0.000 1.115 65 N HN 0.863 nan 8.380 nan 0.000 0.492 66 D N 2.064 122.433 120.400 -0.052 0.000 2.500 66 D HA 0.189 4.822 4.640 -0.011 0.000 0.217 66 D C 1.076 177.376 176.300 0.000 0.000 1.159 66 D CA 0.213 54.192 54.000 -0.035 0.000 0.828 66 D CB -0.346 40.476 40.800 0.036 0.000 1.039 66 D HN 0.677 nan 8.370 nan 0.000 0.512 67 G N 2.041 110.835 108.800 -0.010 0.000 2.189 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.267 67 G C 0.816 175.714 174.900 -0.003 0.000 0.975 67 G CA 0.577 45.672 45.100 -0.009 0.000 0.644 67 G HN 0.674 nan 8.290 nan 0.000 0.537 68 R N -1.170 119.334 120.500 0.008 0.000 2.615 68 R HA 0.458 4.791 4.340 -0.011 0.000 0.448 68 R C -0.354 175.946 176.300 0.001 0.000 1.009 68 R CA 0.203 56.309 56.100 0.009 0.000 1.111 68 R CB -0.054 30.261 30.300 0.026 0.000 1.461 68 R HN 0.136 nan 8.270 nan 0.000 0.587 69 T N 2.364 116.908 114.554 -0.017 0.000 3.150 69 T HA 0.337 4.681 4.350 -0.011 0.000 0.383 69 T C -2.656 171.999 174.700 -0.076 0.000 1.313 69 T CA -1.516 60.559 62.100 -0.042 0.000 1.235 69 T CB 1.522 70.365 68.868 -0.042 0.000 1.088 69 T HN 0.007 nan 8.240 nan 0.000 0.556 70 P HA 0.238 nan 4.420 nan 0.000 0.262 70 P C 1.168 178.399 177.300 -0.114 0.000 1.182 70 P CA 1.053 64.106 63.100 -0.078 0.000 0.761 70 P CB 0.306 31.970 31.700 -0.060 0.000 0.795 71 G N 1.832 110.560 108.800 -0.119 0.000 2.179 71 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.260 71 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.260 71 G C 0.456 175.215 174.900 -0.236 0.000 0.977 71 G CA 0.329 45.337 45.100 -0.153 0.000 0.641 71 G HN 0.804 nan 8.290 nan 0.000 0.533 72 S N -0.286 115.272 115.700 -0.237 0.000 2.634 72 S HA 0.830 5.293 4.470 -0.011 0.000 0.261 72 S C 0.593 175.023 174.600 -0.282 0.000 1.271 72 S CA -0.397 57.600 58.200 -0.338 0.000 0.985 72 S CB 1.800 64.845 63.200 -0.258 0.000 0.968 72 S HN 0.478 nan 8.310 nan 0.000 0.568 73 R N 0.430 120.736 120.500 -0.324 0.000 2.875 73 R HA 0.494 4.827 4.340 -0.011 0.000 0.251 73 R C -0.790 175.454 176.300 -0.094 0.000 1.123 73 R CA -0.829 55.174 56.100 -0.162 0.000 1.064 73 R CB 0.274 30.527 30.300 -0.079 0.000 1.205 73 R HN 0.803 nan 8.270 nan 0.000 0.503 74 N N 1.047 119.730 118.700 -0.028 0.000 2.733 74 N HA 0.170 4.903 4.740 -0.011 0.000 0.271 74 N C 0.201 175.751 175.510 0.067 0.000 1.720 74 N CA -0.009 53.053 53.050 0.021 0.000 0.803 74 N CB 0.065 38.557 38.487 0.008 0.000 1.208 74 N HN 0.513 nan 8.380 nan 0.000 0.498 75 L N -0.651 120.628 121.223 0.093 0.000 2.291 75 L HA -0.006 4.327 4.340 -0.011 0.000 0.214 75 L C 1.367 178.379 176.870 0.237 0.000 1.120 75 L CA 0.741 55.668 54.840 0.146 0.000 0.799 75 L CB -0.098 42.007 42.059 0.077 0.000 0.925 75 L HN 0.446 nan 8.230 nan 0.000 0.446 76 c N -0.055 118.713 118.600 0.280 0.000 2.626 76 c HA 0.104 4.667 4.570 -0.011 0.000 0.266 76 c C 0.972 175.127 174.090 0.108 0.000 1.317 76 c CA -0.361 56.087 56.329 0.198 0.000 1.716 76 c CB -1.782 40.848 42.510 0.199 0.000 1.819 76 c HN 0.659 nan 8.230 nan 0.000 0.578 77 N N 0.919 119.673 118.700 0.091 0.000 2.727 77 N HA -0.178 4.555 4.740 -0.011 0.000 0.251 77 N C -0.646 174.883 175.510 0.032 0.000 1.040 77 N CA 0.878 53.959 53.050 0.050 0.000 0.712 77 N CB -1.284 37.229 38.487 0.043 0.000 0.912 77 N HN 0.782 nan 8.380 nan 0.000 0.545 78 I N -4.903 115.683 120.570 0.027 0.000 2.894 78 I HA 0.706 4.869 4.170 -0.011 0.000 0.302 78 I C -2.731 173.371 176.117 -0.025 0.000 1.188 78 I CA -2.617 58.684 61.300 0.002 0.000 1.014 78 I CB 2.584 40.586 38.000 0.003 0.000 1.242 78 I HN -0.304 nan 8.210 nan 0.000 0.430 79 P HA 0.159 nan 4.420 nan 0.000 0.275 79 P C 0.463 177.672 177.300 -0.152 0.000 1.227 79 P CA -0.205 62.844 63.100 -0.086 0.000 0.781 79 P CB 1.215 32.875 31.700 -0.068 0.000 0.906 80 c N 1.602 120.032 118.600 -0.283 0.000 2.410 80 c HA -0.133 4.430 4.570 -0.011 0.000 0.281 80 c C 2.935 176.734 174.090 -0.485 0.000 1.318 80 c CA 1.769 57.759 56.329 -0.566 0.000 1.776 80 c CB -1.878 39.863 42.510 -1.282 0.000 1.942 80 c HN 0.718 nan 8.230 nan 0.000 0.508 81 S N 1.974 117.498 115.700 -0.293 0.000 2.419 81 S HA -0.149 4.314 4.470 -0.011 0.000 0.235 81 S C 1.929 176.497 174.600 -0.054 0.000 1.019 81 S CA 1.395 59.526 58.200 -0.115 0.000 0.982 81 S CB -0.523 62.643 63.200 -0.056 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.794 124.575 122.820 -0.064 0.000 2.019 82 A HA 0.166 4.479 4.320 -0.011 0.000 0.219 82 A C 2.142 179.719 177.584 -0.011 0.000 1.164 82 A CA 1.207 53.226 52.037 -0.029 0.000 0.644 82 A CB -0.789 18.193 19.000 -0.030 0.000 0.805 82 A HN 0.598 nan 8.150 nan 0.000 0.449 83 L N -0.776 120.439 121.223 -0.013 0.000 2.610 83 L HA 0.038 4.371 4.340 -0.011 0.000 0.232 83 L C 1.493 178.413 176.870 0.082 0.000 1.149 83 L CA 0.220 55.083 54.840 0.038 0.000 0.872 83 L CB -0.203 41.902 42.059 0.077 0.000 0.992 83 L HN 0.358 nan 8.230 nan 0.000 0.447 84 L N -1.838 119.433 121.223 0.079 0.000 2.640 84 L HA 0.144 4.478 4.340 -0.011 0.000 0.230 84 L C 1.345 178.262 176.870 0.078 0.000 1.123 84 L CA -0.177 54.724 54.840 0.102 0.000 0.900 84 L CB 0.167 42.299 42.059 0.120 0.000 1.146 84 L HN 0.071 nan 8.230 nan 0.000 0.484 85 S N 0.251 115.985 115.700 0.056 0.000 2.563 85 S HA -0.045 4.418 4.470 -0.011 0.000 0.284 85 S C 1.592 176.238 174.600 0.077 0.000 1.331 85 S CA 0.269 58.499 58.200 0.050 0.000 1.047 85 S CB 0.984 64.202 63.200 0.031 0.000 0.859 85 S HN 0.424 nan 8.310 nan 0.000 0.514 86 S N 2.118 117.857 115.700 0.065 0.000 2.442 86 S HA -0.101 4.362 4.470 -0.011 0.000 0.236 86 S C 0.501 175.181 174.600 0.133 0.000 1.007 86 S CA 0.740 58.987 58.200 0.079 0.000 0.965 86 S CB -0.335 62.867 63.200 0.004 0.000 0.773 86 S HN 0.801 nan 8.310 nan 0.000 0.504 87 D N 1.906 122.357 120.400 0.085 0.000 2.316 87 D HA 0.181 4.814 4.640 -0.011 0.000 0.245 87 D C 1.009 177.310 176.300 0.003 0.000 1.171 87 D CA -0.675 53.367 54.000 0.070 0.000 0.856 87 D CB 0.756 41.586 40.800 0.049 0.000 1.090 87 D HN 0.474 nan 8.370 nan 0.000 0.476 88 I N 0.987 121.505 120.570 -0.086 0.000 3.564 88 I HA -0.012 4.152 4.170 -0.011 0.000 0.294 88 I C 1.190 177.077 176.117 -0.383 0.000 1.289 88 I CA -0.167 60.985 61.300 -0.246 0.000 1.325 88 I CB -0.178 37.599 38.000 -0.371 0.000 1.039 88 I HN 0.089 nan 8.210 nan 0.000 0.474 89 T N 1.967 116.323 114.554 -0.329 0.000 2.635 89 T HA -0.245 4.098 4.350 -0.011 0.000 0.267 89 T C 2.149 176.759 174.700 -0.151 0.000 1.040 89 T CA 2.235 64.199 62.100 -0.226 0.000 1.156 89 T CB -0.323 68.550 68.868 0.008 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.430 90 A N 1.083 123.845 122.820 -0.097 0.000 1.902 90 A HA -0.087 4.226 4.320 -0.011 0.000 0.217 90 A C 2.648 180.182 177.584 -0.084 0.000 1.181 90 A CA 2.001 53.998 52.037 -0.066 0.000 0.623 90 A CB -0.920 18.059 19.000 -0.035 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.531 115.108 115.700 -0.101 0.000 2.368 91 S HA -0.135 4.329 4.470 -0.011 0.000 0.225 91 S C 1.916 176.415 174.600 -0.168 0.000 1.030 91 S CA 1.475 59.617 58.200 -0.097 0.000 0.999 91 S CB -0.434 62.712 63.200 -0.089 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.802 122.559 119.914 -0.262 0.000 2.307 92 V HA -0.159 3.954 4.120 -0.011 0.000 0.245 92 V C 2.098 178.003 176.094 -0.316 0.000 1.045 92 V CA 1.604 63.692 62.300 -0.353 0.000 1.024 92 V CB -0.789 30.792 31.823 -0.404 0.000 0.651 92 V HN 0.411 nan 8.190 nan 0.000 0.449 93 N N -0.622 117.948 118.700 -0.217 0.000 2.166 93 N HA -0.177 4.556 4.740 -0.011 0.000 0.186 93 N C 1.820 177.240 175.510 -0.150 0.000 1.019 93 N CA 1.738 54.685 53.050 -0.172 0.000 0.856 93 N CB -0.893 37.539 38.487 -0.092 0.000 0.993 93 N HN 0.543 nan 8.380 nan 0.000 0.426 94 c N 0.812 119.342 118.600 -0.117 0.000 2.466 94 c HA 0.174 4.737 4.570 -0.011 0.000 0.278 94 c C 2.750 176.732 174.090 -0.179 0.000 1.288 94 c CA 0.865 57.134 56.329 -0.099 0.000 1.722 94 c CB -1.221 41.266 42.510 -0.037 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.413 123.155 122.820 -0.130 0.000 1.940 95 A HA -0.222 4.091 4.320 -0.011 0.000 0.219 95 A C 2.180 179.725 177.584 -0.065 0.000 1.176 95 A CA 1.957 54.000 52.037 0.009 0.000 0.631 95 A CB -0.594 18.377 19.000 -0.047 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.507 119.711 120.400 -0.303 0.000 2.063 96 K HA -0.174 4.139 4.320 -0.011 0.000 0.208 96 K C 2.218 178.799 176.600 -0.031 0.000 1.048 96 K CA 1.683 57.743 56.287 -0.377 0.000 0.928 96 K CB -0.148 31.928 32.500 -0.707 0.000 0.713 96 K HN 0.516 nan 8.250 nan 0.000 0.442 97 K N 1.175 121.522 120.400 -0.088 0.000 2.057 97 K HA -0.099 4.214 4.320 -0.011 0.000 0.206 97 K C 2.041 178.538 176.600 -0.171 0.000 1.050 97 K CA 1.107 57.367 56.287 -0.045 0.000 0.935 97 K CB -0.019 32.478 32.500 -0.004 0.000 0.715 97 K HN 0.044 nan 8.250 nan 0.000 0.439 98 I N 0.344 120.627 120.570 -0.478 0.000 2.179 98 I HA -0.251 3.912 4.170 -0.011 0.000 0.242 98 I C 2.263 178.222 176.117 -0.263 0.000 1.088 98 I CA 0.905 61.751 61.300 -0.756 0.000 1.357 98 I CB -0.206 37.126 38.000 -1.113 0.000 1.051 98 I HN 0.042 nan 8.210 nan 0.000 0.409 99 V N -0.057 119.875 119.914 0.030 0.000 2.913 99 V HA -0.165 3.948 4.120 -0.011 0.000 0.260 99 V C 2.050 178.240 176.094 0.160 0.000 1.098 99 V CA 1.843 64.247 62.300 0.173 0.000 1.121 99 V CB -0.120 31.963 31.823 0.433 0.000 0.714 99 V HN 0.367 nan 8.190 nan 0.000 0.487 100 S N -0.580 115.209 115.700 0.148 0.000 2.593 100 S HA -0.036 4.427 4.470 -0.011 0.000 0.217 100 S C 1.369 176.015 174.600 0.076 0.000 0.966 100 S CA 0.691 58.968 58.200 0.129 0.000 0.914 100 S CB -0.078 63.216 63.200 0.156 0.000 0.776 100 S HN 0.745 nan 8.310 nan 0.000 0.523 101 D N 0.837 121.266 120.400 0.049 0.000 2.312 101 D HA 0.094 4.727 4.640 -0.011 0.000 0.211 101 D C 1.495 177.806 176.300 0.019 0.000 0.964 101 D CA 1.208 55.238 54.000 0.050 0.000 0.877 101 D CB -0.016 40.831 40.800 0.077 0.000 0.924 101 D HN 0.442 nan 8.370 nan 0.000 0.515 102 G N -0.375 108.439 108.800 0.024 0.000 2.797 102 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.195 102 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.195 102 G C 0.856 175.774 174.900 0.030 0.000 1.026 102 G CA 0.017 45.130 45.100 0.021 0.000 0.759 102 G HN 0.321 nan 8.290 nan 0.000 0.475 103 N N 1.212 119.924 118.700 0.019 0.000 2.235 103 N HA 0.436 5.170 4.740 -0.011 0.000 0.209 103 N C 1.446 176.982 175.510 0.043 0.000 1.122 103 N CA 0.721 53.791 53.050 0.034 0.000 0.845 103 N CB 1.029 39.526 38.487 0.017 0.000 1.004 103 N HN 1.048 nan 8.380 nan 0.000 0.499 104 G N 1.915 110.742 108.800 0.045 0.000 2.596 104 G HA2 -0.391 3.562 3.960 -0.011 0.000 0.295 104 G HA3 -0.391 3.562 3.960 -0.011 0.000 0.295 104 G C 0.725 175.492 174.900 -0.222 0.000 1.240 104 G CA 0.312 45.428 45.100 0.028 0.000 0.985 104 G HN 0.199 nan 8.290 nan 0.000 0.555 105 M N 1.616 120.793 119.600 -0.704 0.000 2.659 105 M HA 0.038 4.511 4.480 -0.011 0.000 0.243 105 M C 2.041 178.174 176.300 -0.279 0.000 1.111 105 M CA 0.494 55.230 55.300 -0.939 0.000 1.070 105 M CB -0.345 30.721 32.600 -2.556 0.000 1.525 105 M HN 0.479 nan 8.290 nan 0.000 0.517 106 N N 1.133 119.840 118.700 0.011 0.000 2.443 106 N HA -0.103 4.630 4.740 -0.011 0.000 0.184 106 N C 1.647 177.233 175.510 0.127 0.000 1.037 106 N CA 1.153 54.363 53.050 0.268 0.000 0.896 106 N CB -0.066 38.561 38.487 0.233 0.000 0.959 106 N HN 0.360 nan 8.380 nan 0.000 0.442 107 A N 0.690 123.485 122.820 -0.041 0.000 1.978 107 A HA -0.132 4.181 4.320 -0.011 0.000 0.220 107 A C 0.769 178.189 177.584 -0.273 0.000 1.170 107 A CA 0.675 52.565 52.037 -0.245 0.000 0.636 107 A CB -0.321 18.334 19.000 -0.574 0.000 0.810 107 A HN 0.320 nan 8.150 nan 0.000 0.448 108 W N 0.453 121.749 121.300 -0.007 0.000 2.367 108 W HA 0.369 5.022 4.660 -0.011 0.000 0.329 108 W C 0.691 177.289 176.519 0.131 0.000 1.066 108 W CA -0.815 56.560 57.345 0.051 0.000 1.435 108 W CB 0.740 30.208 29.460 0.014 0.000 1.296 108 W HN 0.012 nan 8.180 nan 0.000 0.401 109 V N 3.719 123.774 119.914 0.236 0.000 2.380 109 V HA -0.351 3.763 4.120 -0.011 0.000 0.251 109 V C 2.326 178.520 176.094 0.167 0.000 1.063 109 V CA 2.665 65.068 62.300 0.173 0.000 1.055 109 V CB -0.968 30.917 31.823 0.102 0.000 0.657 109 V HN 0.679 nan 8.190 nan 0.000 0.455 110 A N -1.141 121.795 122.820 0.193 0.000 1.933 110 A HA -0.271 4.042 4.320 -0.011 0.000 0.218 110 A C 1.931 179.598 177.584 0.138 0.000 1.175 110 A CA 1.799 53.912 52.037 0.128 0.000 0.628 110 A CB -0.836 18.255 19.000 0.151 0.000 0.814 110 A HN 0.756 nan 8.150 nan 0.000 0.444 111 W N 0.690 122.030 121.300 0.067 0.000 2.355 111 W HA -0.198 4.455 4.660 -0.012 0.000 0.309 111 W C 2.401 178.924 176.519 0.008 0.000 1.206 111 W CA 2.099 59.445 57.345 0.002 0.000 1.284 111 W CB -0.212 29.210 29.460 -0.062 0.000 1.145 111 W HN 0.302 nan 8.180 nan 0.000 0.502 112 R N 0.271 120.846 120.500 0.125 0.000 2.091 112 R HA -0.197 4.136 4.340 -0.011 0.000 0.238 112 R C 1.824 177.986 176.300 -0.230 0.000 1.136 112 R CA 2.038 58.062 56.100 -0.125 0.000 0.959 112 R CB -0.627 29.746 30.300 0.122 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.437 113 N N -0.042 118.579 118.700 -0.130 0.000 2.416 113 N HA -0.044 4.690 4.740 -0.011 0.000 0.177 113 N C 1.031 176.414 175.510 -0.212 0.000 1.036 113 N CA 0.977 53.941 53.050 -0.144 0.000 0.901 113 N CB 0.210 38.641 38.487 -0.093 0.000 0.976 113 N HN 0.322 nan 8.380 nan 0.000 0.444 114 R N -1.720 118.623 120.500 -0.261 0.000 2.513 114 R HA 0.325 4.658 4.340 -0.011 0.000 0.245 114 R C 0.972 177.153 176.300 -0.197 0.000 0.908 114 R CA 0.043 55.951 56.100 -0.320 0.000 1.023 114 R CB 0.548 30.471 30.300 -0.628 0.000 1.338 114 R HN 0.124 nan 8.270 nan 0.000 0.575 115 c N 0.405 118.820 118.600 -0.308 0.000 2.553 115 c HA 0.192 4.756 4.570 -0.011 0.000 0.447 115 c C 0.941 174.719 174.090 -0.521 0.000 1.351 115 c CA -0.484 55.666 56.329 -0.299 0.000 2.354 115 c CB 0.155 42.476 42.510 -0.315 0.000 2.905 115 c HN 0.252 nan 8.230 nan 0.000 0.554 116 K N 1.380 121.140 120.400 -1.068 0.000 2.466 116 K HA 0.269 4.583 4.320 -0.011 0.000 0.278 116 K C 1.130 177.500 176.600 -0.384 0.000 1.048 116 K CA 1.294 56.988 56.287 -0.989 0.000 1.088 116 K CB -0.260 31.512 32.500 -1.213 0.000 0.884 116 K HN 0.688 nan 8.250 nan 0.000 0.478 117 G N 2.581 111.268 108.800 -0.190 0.000 2.162 117 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.260 117 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.260 117 G C 0.194 175.067 174.900 -0.045 0.000 0.976 117 G CA 0.750 45.802 45.100 -0.079 0.000 0.655 117 G HN 0.849 nan 8.290 nan 0.000 0.533 118 T N -2.567 111.966 114.554 -0.036 0.000 2.897 118 T HA 0.537 4.880 4.350 -0.011 0.000 0.278 118 T C 0.089 174.829 174.700 0.067 0.000 0.981 118 T CA 0.228 62.340 62.100 0.021 0.000 0.973 118 T CB 1.867 70.768 68.868 0.056 0.000 1.092 118 T HN 0.069 nan 8.240 nan 0.000 0.543 119 D N 1.100 121.544 120.400 0.073 0.000 2.600 119 D HA 0.099 4.732 4.640 -0.011 0.000 0.226 119 D C 1.597 177.980 176.300 0.137 0.000 1.119 119 D CA -0.311 53.734 54.000 0.075 0.000 1.051 119 D CB -0.559 40.259 40.800 0.030 0.000 1.106 119 D HN 0.517 nan 8.370 nan 0.000 0.491 120 V N 0.815 120.854 119.914 0.207 0.000 2.913 120 V HA -0.154 3.959 4.120 -0.011 0.000 0.260 120 V C 1.992 178.281 176.094 0.324 0.000 1.098 120 V CA 0.997 63.518 62.300 0.368 0.000 1.121 120 V CB -0.407 31.604 31.823 0.313 0.000 0.714 120 V HN 0.380 nan 8.190 nan 0.000 0.487 121 Q N 1.236 121.144 119.800 0.180 0.000 2.291 121 Q HA -0.136 4.197 4.340 -0.011 0.000 0.206 121 Q C 2.193 178.246 176.000 0.089 0.000 0.976 121 Q CA 1.896 57.780 55.803 0.134 0.000 0.875 121 Q CB -0.345 28.444 28.738 0.085 0.000 0.927 121 Q HN 0.761 nan 8.270 nan 0.000 0.450 122 A N -0.444 122.384 122.820 0.014 0.000 2.024 122 A HA -0.182 4.131 4.320 -0.011 0.000 0.220 122 A C 1.615 179.086 177.584 -0.189 0.000 1.164 122 A CA 1.175 53.128 52.037 -0.140 0.000 0.643 122 A CB -1.131 17.704 19.000 -0.274 0.000 0.806 122 A HN 0.560 nan 8.150 nan 0.000 0.451 123 W N -0.020 121.316 121.300 0.059 0.000 2.519 123 W HA 0.060 4.712 4.660 -0.013 0.000 0.266 123 W C 1.714 178.262 176.519 0.049 0.000 1.253 123 W CA 0.942 58.327 57.345 0.066 0.000 1.274 123 W CB -0.114 29.396 29.460 0.083 0.000 1.114 123 W HN 0.518 nan 8.180 nan 0.000 0.596 124 I N -2.372 118.322 120.570 0.207 0.000 4.082 124 I HA 0.337 4.500 4.170 -0.011 0.000 0.337 124 I C 0.978 177.136 176.117 0.069 0.000 1.352 124 I CA -0.586 60.792 61.300 0.130 0.000 1.097 124 I CB -0.295 37.780 38.000 0.125 0.000 1.048 124 I HN -0.334 nan 8.210 nan 0.000 0.393 125 R N 2.187 122.711 120.500 0.040 0.000 2.522 125 R HA 0.299 4.633 4.340 -0.011 0.000 0.284 125 R C 1.302 177.607 176.300 0.008 0.000 1.032 125 R CA 1.553 57.659 56.100 0.011 0.000 1.049 125 R CB 0.293 30.580 30.300 -0.022 0.000 0.956 125 R HN 0.593 nan 8.270 nan 0.000 0.422 126 G N 2.666 111.472 108.800 0.010 0.000 2.253 126 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.251 126 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.251 126 G C 0.087 174.996 174.900 0.014 0.000 0.998 126 G CA 0.077 45.182 45.100 0.008 0.000 0.621 126 G HN 0.685 nan 8.290 nan 0.000 0.524 127 c N 1.505 120.117 118.600 0.021 0.000 2.593 127 c HA 0.569 5.132 4.570 -0.011 0.000 0.409 127 c C 1.276 175.377 174.090 0.018 0.000 1.304 127 c CA -0.602 55.740 56.329 0.021 0.000 2.007 127 c CB 0.546 43.072 42.510 0.028 0.000 2.614 127 c HN 0.544 nan 8.230 nan 0.000 0.585 128 R N 2.772 123.281 120.500 0.014 0.000 2.291 128 R HA 0.499 4.832 4.340 -0.011 0.000 0.333 128 R C -0.775 175.533 176.300 0.013 0.000 1.082 128 R CA 0.164 56.271 56.100 0.012 0.000 0.948 128 R CB -0.054 30.251 30.300 0.009 0.000 1.009 128 R HN 0.699 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502