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 1qio_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 0.000 176.638 176.600 0.063 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 2 V N 5.401 125.332 119.914 0.029 0.000 2.318 2 V HA 0.378 4.492 4.120 -0.010 0.000 0.271 2 V C -0.246 175.897 176.094 0.081 0.000 1.030 2 V CA -0.478 61.897 62.300 0.125 0.000 0.844 2 V CB 0.054 31.941 31.823 0.106 0.000 1.015 2 V HN 0.552 nan 8.190 nan 0.000 0.460 3 F N 2.895 122.886 119.950 0.068 0.000 2.459 3 F HA 0.477 5.008 4.527 0.006 0.000 0.346 3 F C 1.412 177.187 175.800 -0.042 0.000 1.128 3 F CA 0.608 58.597 58.000 -0.019 0.000 1.268 3 F CB 0.684 39.623 39.000 -0.101 0.000 1.161 3 F HN 0.549 nan 8.300 nan 0.000 0.583 4 G N 2.447 111.289 108.800 0.070 0.000 2.569 4 G HA2 0.127 4.081 3.960 -0.010 0.000 0.249 4 G HA3 0.127 4.081 3.960 -0.010 0.000 0.249 4 G C 0.876 175.661 174.900 -0.191 0.000 1.216 4 G CA -0.535 44.572 45.100 0.011 0.000 0.845 4 G HN 0.803 nan 8.290 nan 0.000 0.568 5 R N -0.044 120.334 120.500 -0.203 0.000 2.082 5 R HA -0.126 4.209 4.340 -0.010 0.000 0.234 5 R C 2.404 178.583 176.300 -0.202 0.000 1.136 5 R CA 2.158 58.039 56.100 -0.365 0.000 0.935 5 R CB -0.671 29.674 30.300 0.075 0.000 0.842 5 R HN 0.540 nan 8.270 nan 0.000 0.430 6 c N 0.649 119.213 118.600 -0.060 0.000 2.435 6 c HA -0.007 4.557 4.570 -0.010 0.000 0.279 6 c C 2.496 176.575 174.090 -0.019 0.000 1.321 6 c CA 0.575 56.889 56.329 -0.024 0.000 1.752 6 c CB -0.758 41.754 42.510 0.004 0.000 1.959 6 c HN 0.651 nan 8.230 nan 0.000 0.500 7 E N 0.671 120.872 120.200 0.002 0.000 2.058 7 E HA -0.251 4.093 4.350 -0.010 0.000 0.194 7 E C 2.037 178.716 176.600 0.132 0.000 0.997 7 E CA 1.203 57.656 56.400 0.089 0.000 0.801 7 E CB -0.168 29.601 29.700 0.115 0.000 0.746 7 E HN 0.504 nan 8.360 nan 0.000 0.450 8 L N 0.736 121.960 121.223 0.003 0.000 2.056 8 L HA -0.029 4.305 4.340 -0.010 0.000 0.207 8 L C 2.258 179.007 176.870 -0.202 0.000 1.078 8 L CA 2.004 56.685 54.840 -0.266 0.000 0.749 8 L CB -0.710 41.020 42.059 -0.548 0.000 0.901 8 L HN 0.171 nan 8.230 nan 0.000 0.433 9 A N -0.310 122.429 122.820 -0.135 0.000 1.892 9 A HA -0.205 4.110 4.320 -0.010 0.000 0.218 9 A C 2.455 180.014 177.584 -0.042 0.000 1.188 9 A CA 2.115 54.115 52.037 -0.060 0.000 0.631 9 A CB -1.231 17.764 19.000 -0.008 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.447 10 A N -0.478 122.328 122.820 -0.025 0.000 1.930 10 A HA 0.207 4.522 4.320 -0.010 0.000 0.217 10 A C 2.479 180.050 177.584 -0.022 0.000 1.175 10 A CA 2.002 54.031 52.037 -0.013 0.000 0.627 10 A CB -0.900 18.102 19.000 0.003 0.000 0.815 10 A HN 1.055 nan 8.150 nan 0.000 0.443 11 A N -0.607 122.208 122.820 -0.009 0.000 1.898 11 A HA -0.044 4.270 4.320 -0.010 0.000 0.216 11 A C 2.236 179.827 177.584 0.012 0.000 1.181 11 A CA 1.635 53.685 52.037 0.022 0.000 0.620 11 A CB -0.501 18.535 19.000 0.060 0.000 0.819 11 A HN 0.509 nan 8.150 nan 0.000 0.442 12 M N -0.780 118.768 119.600 -0.088 0.000 2.159 12 M HA -0.149 4.325 4.480 -0.010 0.000 0.263 12 M C 2.262 178.493 176.300 -0.114 0.000 1.063 12 M CA 1.980 57.196 55.300 -0.139 0.000 1.110 12 M CB -0.277 32.209 32.600 -0.190 0.000 1.374 12 M HN 0.478 nan 8.290 nan 0.000 0.411 13 K N 0.638 120.992 120.400 -0.075 0.000 2.026 13 K HA -0.209 4.106 4.320 -0.010 0.000 0.208 13 K C 2.112 178.668 176.600 -0.075 0.000 1.048 13 K CA 1.505 57.757 56.287 -0.058 0.000 0.929 13 K CB -0.118 32.365 32.500 -0.027 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.439 14 R N -0.299 120.141 120.500 -0.101 0.000 2.105 14 R HA -0.145 4.189 4.340 -0.010 0.000 0.239 14 R C 1.399 177.552 176.300 -0.244 0.000 1.135 14 R CA 1.576 57.569 56.100 -0.178 0.000 0.967 14 R CB -0.175 29.986 30.300 -0.231 0.000 0.861 14 R HN 0.398 nan 8.270 nan 0.000 0.442 15 H N -1.094 117.902 119.070 -0.123 0.000 2.536 15 H HA 0.137 4.686 4.556 -0.012 0.000 0.276 15 H C 0.779 175.995 175.328 -0.187 0.000 1.019 15 H CA 0.904 56.860 56.048 -0.152 0.000 1.159 15 H CB 0.737 30.383 29.762 -0.193 0.000 1.373 15 H HN 0.614 nan 8.280 nan 0.000 0.584 16 G N 0.892 109.650 108.800 -0.070 0.000 2.132 16 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.234 16 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.234 16 G C 1.068 175.897 174.900 -0.119 0.000 0.989 16 G CA 0.266 45.329 45.100 -0.062 0.000 0.676 16 G HN 0.426 nan 8.290 nan 0.000 0.522 17 L N 0.010 121.076 121.223 -0.263 0.000 2.341 17 L HA 0.165 4.499 4.340 -0.010 0.000 0.214 17 L C 1.277 178.040 176.870 -0.179 0.000 1.115 17 L CA 0.322 54.859 54.840 -0.505 0.000 0.820 17 L CB -0.024 41.423 42.059 -1.020 0.000 0.944 17 L HN 0.244 nan 8.230 nan 0.000 0.452 18 D N 1.296 121.683 120.400 -0.022 0.000 2.401 18 D HA -0.094 4.540 4.640 -0.010 0.000 0.254 18 D C 0.731 177.131 176.300 0.165 0.000 1.192 18 D CA 0.485 54.558 54.000 0.121 0.000 0.885 18 D CB 0.060 40.907 40.800 0.079 0.000 1.147 18 D HN 0.072 nan 8.370 nan 0.000 0.478 19 N N 2.882 121.730 118.700 0.246 0.000 2.696 19 N HA -0.329 4.405 4.740 -0.010 0.000 0.249 19 N C -0.862 174.776 175.510 0.214 0.000 1.090 19 N CA 0.202 53.386 53.050 0.224 0.000 0.716 19 N CB -0.882 37.652 38.487 0.078 0.000 1.020 19 N HN 0.521 nan 8.380 nan 0.000 0.548 20 Y N 1.428 121.855 120.300 0.212 0.000 2.544 20 Y HA 0.008 4.553 4.550 -0.009 0.000 0.330 20 Y C 1.287 177.380 175.900 0.322 0.000 1.136 20 Y CA 0.495 58.703 58.100 0.179 0.000 1.417 20 Y CB 0.422 38.898 38.460 0.026 0.000 1.229 20 Y HN 0.110 nan 8.280 nan 0.000 0.532 21 R N 3.900 124.251 120.500 -0.248 0.000 3.758 21 R HA -0.223 4.111 4.340 -0.010 0.000 0.299 21 R C 0.977 177.291 176.300 0.024 0.000 1.182 21 R CA 1.041 57.125 56.100 -0.026 0.000 0.809 21 R CB -2.109 28.326 30.300 0.225 0.000 1.249 21 R HN 1.411 nan 8.270 nan 0.000 0.497 22 G N -1.434 107.350 108.800 -0.027 0.000 2.157 22 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.248 22 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.248 22 G C -0.233 174.536 174.900 -0.218 0.000 0.979 22 G CA 0.448 45.459 45.100 -0.148 0.000 0.650 22 G HN 0.369 nan 8.290 nan 0.000 0.529 23 Y N 2.389 122.764 120.300 0.125 0.000 2.404 23 Y HA 0.527 5.071 4.550 -0.010 0.000 0.344 23 Y C 1.251 177.274 175.900 0.205 0.000 0.970 23 Y CA -0.220 57.920 58.100 0.067 0.000 1.180 23 Y CB 1.186 39.526 38.460 -0.199 0.000 1.138 23 Y HN 0.376 nan 8.280 nan 0.000 0.510 24 S N 2.439 118.279 115.700 0.234 0.000 2.580 24 S HA -0.024 4.440 4.470 -0.010 0.000 0.266 24 S C 1.175 175.976 174.600 0.335 0.000 1.354 24 S CA -0.729 57.615 58.200 0.240 0.000 1.008 24 S CB 0.734 64.031 63.200 0.163 0.000 0.898 24 S HN 0.760 nan 8.310 nan 0.000 0.555 25 L N 2.574 123.978 121.223 0.301 0.000 2.043 25 L HA 0.055 4.389 4.340 -0.010 0.000 0.212 25 L C 2.444 179.480 176.870 0.277 0.000 1.075 25 L CA 2.502 57.528 54.840 0.311 0.000 0.752 25 L CB -1.556 40.608 42.059 0.176 0.000 0.891 25 L HN 1.002 nan 8.230 nan 0.000 0.432 26 G N -0.979 107.962 108.800 0.235 0.000 2.432 26 G HA2 -0.303 3.652 3.960 -0.010 0.000 0.219 26 G HA3 -0.303 3.652 3.960 -0.010 0.000 0.219 26 G C 1.494 176.515 174.900 0.203 0.000 1.135 26 G CA 0.772 46.029 45.100 0.261 0.000 0.767 26 G HN 0.481 nan 8.290 nan 0.000 0.550 27 N N 0.252 119.048 118.700 0.160 0.000 2.104 27 N HA -0.127 4.607 4.740 -0.010 0.000 0.190 27 N C 1.987 177.385 175.510 -0.187 0.000 1.024 27 N CA 1.295 54.385 53.050 0.067 0.000 0.853 27 N CB -0.292 38.195 38.487 -0.000 0.000 1.008 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.131 122.379 121.300 -0.085 0.000 2.381 28 W HA -0.048 4.606 4.660 -0.010 0.000 0.301 28 W C 2.382 178.770 176.519 -0.218 0.000 1.205 28 W CA 0.115 57.318 57.345 -0.236 0.000 1.285 28 W CB -0.720 28.611 29.460 -0.215 0.000 1.133 28 W HN -0.188 nan 8.180 nan 0.000 0.521 29 V N -0.410 119.547 119.914 0.071 0.000 2.358 29 V HA -0.329 3.785 4.120 -0.010 0.000 0.246 29 V C 2.175 178.094 176.094 -0.293 0.000 1.047 29 V CA 1.707 64.000 62.300 -0.012 0.000 1.035 29 V CB -1.228 30.652 31.823 0.095 0.000 0.658 29 V HN 0.437 nan 8.190 nan 0.000 0.452 30 c N 0.499 118.764 118.600 -0.560 0.000 2.429 30 c HA -0.116 4.449 4.570 -0.010 0.000 0.277 30 c C 3.093 176.855 174.090 -0.547 0.000 1.262 30 c CA 0.927 56.615 56.329 -1.067 0.000 1.733 30 c CB -1.205 40.915 42.510 -0.650 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.402 123.081 122.820 -0.235 0.000 1.877 31 A HA 0.082 4.396 4.320 -0.010 0.000 0.216 31 A C 2.494 179.950 177.584 -0.213 0.000 1.186 31 A CA 2.314 54.253 52.037 -0.163 0.000 0.620 31 A CB -1.234 17.544 19.000 -0.369 0.000 0.822 31 A HN 0.874 nan 8.150 nan 0.000 0.443 32 A N -0.124 122.574 122.820 -0.204 0.000 1.933 32 A HA -0.148 4.166 4.320 -0.010 0.000 0.218 32 A C 2.043 179.470 177.584 -0.261 0.000 1.175 32 A CA 2.382 54.354 52.037 -0.109 0.000 0.628 32 A CB -0.420 18.609 19.000 0.049 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.506 119.542 120.400 -0.587 0.000 2.009 33 K HA -0.136 4.178 4.320 -0.010 0.000 0.210 33 K C 1.237 177.349 176.600 -0.813 0.000 1.049 33 K CA 2.033 57.586 56.287 -1.223 0.000 0.929 33 K CB -0.621 30.841 32.500 -1.729 0.000 0.714 33 K HN 0.356 nan 8.250 nan 0.000 0.440 34 F N 1.045 120.789 119.950 -0.343 0.000 2.615 34 F HA 0.149 4.672 4.527 -0.008 0.000 0.297 34 F C 2.027 177.761 175.800 -0.110 0.000 1.124 34 F CA 0.436 58.321 58.000 -0.191 0.000 1.451 34 F CB -0.016 38.898 39.000 -0.143 0.000 1.103 34 F HN 0.087 nan 8.300 nan 0.000 0.569 35 E N -0.224 119.996 120.200 0.033 0.000 2.060 35 E HA -0.059 4.285 4.350 -0.010 0.000 0.189 35 E C 1.970 178.584 176.600 0.024 0.000 0.974 35 E CA 1.641 58.080 56.400 0.065 0.000 0.808 35 E CB -0.280 29.471 29.700 0.085 0.000 0.768 35 E HN 0.392 nan 8.360 nan 0.000 0.453 36 S N -0.842 114.835 115.700 -0.037 0.000 2.787 36 S HA 0.099 4.563 4.470 -0.010 0.000 0.255 36 S C 0.500 175.062 174.600 -0.063 0.000 1.051 36 S CA 0.127 58.318 58.200 -0.014 0.000 1.124 36 S CB 0.240 63.462 63.200 0.037 0.000 1.104 36 S HN 0.051 nan 8.310 nan 0.000 0.623 37 N N 1.274 119.843 118.700 -0.219 0.000 2.708 37 N HA -0.226 4.509 4.740 -0.010 0.000 0.249 37 N C -0.490 174.894 175.510 -0.210 0.000 1.097 37 N CA 0.935 53.775 53.050 -0.350 0.000 0.710 37 N CB -2.287 36.109 38.487 -0.152 0.000 1.032 37 N HN 0.587 nan 8.380 nan 0.000 0.551 38 F N -3.901 116.038 119.950 -0.019 0.000 2.953 38 F HA -0.263 4.257 4.527 -0.012 0.000 0.292 38 F C 0.776 176.647 175.800 0.118 0.000 0.747 38 F CA 0.594 58.614 58.000 0.033 0.000 1.222 38 F CB -2.125 36.920 39.000 0.076 0.000 1.457 38 F HN 0.376 nan 8.300 nan 0.000 0.383 39 N N 1.010 119.840 118.700 0.217 0.000 2.439 39 N HA 0.258 4.992 4.740 -0.010 0.000 0.249 39 N C 1.246 176.857 175.510 0.168 0.000 1.003 39 N CA 0.655 53.816 53.050 0.184 0.000 0.942 39 N CB 1.234 39.788 38.487 0.111 0.000 1.115 39 N HN 0.236 nan 8.380 nan 0.000 0.505 40 T N 0.844 115.521 114.554 0.206 0.000 2.929 40 T HA -0.153 4.191 4.350 -0.010 0.000 0.271 40 T C 0.992 175.771 174.700 0.131 0.000 1.085 40 T CA 1.268 63.471 62.100 0.171 0.000 1.125 40 T CB -0.063 68.928 68.868 0.204 0.000 0.874 40 T HN 0.580 nan 8.240 nan 0.000 0.494 41 Q N 0.782 120.650 119.800 0.114 0.000 2.360 41 Q HA 0.457 4.791 4.340 -0.010 0.000 0.202 41 Q C 0.848 176.898 176.000 0.083 0.000 0.915 41 Q CA -0.148 55.713 55.803 0.097 0.000 0.943 41 Q CB 0.133 28.917 28.738 0.078 0.000 1.064 41 Q HN 0.712 nan 8.270 nan 0.000 0.511 42 A N 1.880 124.746 122.820 0.077 0.000 2.511 42 A HA 0.254 4.568 4.320 -0.010 0.000 0.242 42 A C 0.418 178.013 177.584 0.018 0.000 1.069 42 A CA 0.345 52.409 52.037 0.045 0.000 0.763 42 A CB 0.117 19.144 19.000 0.045 0.000 1.001 42 A HN 0.230 nan 8.150 nan 0.000 0.498 43 T N 0.207 114.740 114.554 -0.036 0.000 2.912 43 T HA 0.696 5.040 4.350 -0.010 0.000 0.299 43 T C -0.915 173.702 174.700 -0.137 0.000 1.052 43 T CA -0.956 61.051 62.100 -0.155 0.000 0.996 43 T CB 1.335 70.090 68.868 -0.187 0.000 1.070 43 T HN 0.625 nan 8.240 nan 0.000 0.465 44 N N 0.415 119.002 118.700 -0.190 0.000 2.503 44 N HA 0.471 5.205 4.740 -0.010 0.000 0.287 44 N C -1.308 174.129 175.510 -0.122 0.000 1.096 44 N CA -0.823 52.163 53.050 -0.107 0.000 0.936 44 N CB 2.115 40.573 38.487 -0.049 0.000 1.570 44 N HN 0.615 nan 8.380 nan 0.000 0.504 45 R N 1.483 121.931 120.500 -0.086 0.000 2.347 45 R HA 0.282 4.616 4.340 -0.010 0.000 0.304 45 R C -0.681 175.599 176.300 -0.035 0.000 1.072 45 R CA -0.053 56.008 56.100 -0.064 0.000 0.980 45 R CB 0.048 30.322 30.300 -0.042 0.000 0.986 45 R HN 0.594 nan 8.270 nan 0.000 0.448 46 N N 0.445 119.131 118.700 -0.024 0.000 2.495 46 N HA 0.088 4.822 4.740 -0.010 0.000 0.280 46 N C 0.749 176.255 175.510 -0.006 0.000 1.168 46 N CA -0.084 52.962 53.050 -0.007 0.000 0.978 46 N CB 1.250 39.740 38.487 0.006 0.000 1.191 46 N HN 0.736 nan 8.380 nan 0.000 0.497 47 T N -2.526 112.027 114.554 -0.001 0.000 2.881 47 T HA -0.203 4.142 4.350 -0.010 0.000 0.270 47 T C 1.079 175.775 174.700 -0.006 0.000 1.068 47 T CA 1.358 63.457 62.100 -0.003 0.000 1.131 47 T CB -0.365 68.504 68.868 0.001 0.000 0.871 47 T HN 0.688 nan 8.240 nan 0.000 0.479 48 D N 0.974 121.370 120.400 -0.007 0.000 2.363 48 D HA 0.213 4.848 4.640 -0.010 0.000 0.226 48 D C 1.683 177.968 176.300 -0.026 0.000 1.020 48 D CA 0.668 54.657 54.000 -0.017 0.000 0.892 48 D CB -0.788 40.001 40.800 -0.019 0.000 0.900 48 D HN 0.655 nan 8.370 nan 0.000 0.531 49 G N 0.020 108.808 108.800 -0.019 0.000 2.217 49 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.246 49 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.246 49 G C 0.498 175.390 174.900 -0.014 0.000 0.990 49 G CA 0.448 45.537 45.100 -0.018 0.000 0.627 49 G HN 0.851 nan 8.290 nan 0.000 0.522 50 S N -0.290 115.400 115.700 -0.016 0.000 2.608 50 S HA 0.682 5.146 4.470 -0.010 0.000 0.261 50 S C 0.103 174.710 174.600 0.011 0.000 1.314 50 S CA 0.939 59.142 58.200 0.005 0.000 0.992 50 S CB 1.758 64.955 63.200 -0.005 0.000 0.935 50 S HN 0.775 nan 8.310 nan 0.000 0.564 51 T N 1.231 115.813 114.554 0.046 0.000 2.900 51 T HA 0.491 4.835 4.350 -0.010 0.000 0.295 51 T C -1.558 173.079 174.700 -0.104 0.000 1.044 51 T CA -0.705 61.332 62.100 -0.105 0.000 0.995 51 T CB 1.479 70.203 68.868 -0.240 0.000 1.072 51 T HN 0.632 nan 8.240 nan 0.000 0.473 52 D N 1.164 121.435 120.400 -0.215 0.000 2.163 52 D HA 0.474 5.108 4.640 -0.010 0.000 0.248 52 D C -0.999 175.130 176.300 -0.284 0.000 1.035 52 D CA -0.012 53.942 54.000 -0.077 0.000 0.872 52 D CB 1.115 41.921 40.800 0.010 0.000 1.183 52 D HN 0.415 nan 8.370 nan 0.000 0.445 53 Y N 0.083 120.440 120.300 0.094 0.000 2.406 53 Y HA 0.522 5.066 4.550 -0.012 0.000 0.340 53 Y C 0.991 176.942 175.900 0.084 0.000 0.975 53 Y CA -0.448 57.700 58.100 0.080 0.000 1.056 53 Y CB 2.232 40.736 38.460 0.073 0.000 1.210 53 Y HN 0.643 nan 8.280 nan 0.000 0.448 54 G N 1.637 110.561 108.800 0.206 0.000 2.698 54 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.225 54 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.225 54 G C 0.390 175.359 174.900 0.115 0.000 1.345 54 G CA -0.163 45.029 45.100 0.154 0.000 0.871 54 G HN 0.825 nan 8.290 nan 0.000 0.540 55 I N -0.294 120.326 120.570 0.082 0.000 2.423 55 I HA 0.048 4.212 4.170 -0.010 0.000 0.254 55 I C 1.901 178.041 176.117 0.038 0.000 1.151 55 I CA 1.821 63.151 61.300 0.049 0.000 1.421 55 I CB -0.115 37.870 38.000 -0.026 0.000 1.079 55 I HN 0.388 nan 8.210 nan 0.000 0.431 56 L N 0.411 121.678 121.223 0.075 0.000 3.014 56 L HA 0.246 4.580 4.340 -0.010 0.000 0.263 56 L C -0.009 177.057 176.870 0.328 0.000 1.207 56 L CA -0.212 54.703 54.840 0.125 0.000 1.017 56 L CB 0.165 42.275 42.059 0.085 0.000 1.360 56 L HN 0.128 nan 8.230 nan 0.000 0.560 57 Q N 0.986 120.925 119.800 0.231 0.000 2.439 57 Q HA -0.180 4.154 4.340 -0.010 0.000 0.325 57 Q C -0.163 175.992 176.000 0.258 0.000 1.372 57 Q CA 0.991 56.925 55.803 0.220 0.000 0.909 57 Q CB -1.648 27.203 28.738 0.189 0.000 1.167 57 Q HN 0.515 nan 8.270 nan 0.000 0.418 58 I N 1.002 121.734 120.570 0.270 0.000 2.529 58 I HA 0.092 4.256 4.170 -0.010 0.000 0.284 58 I C 1.225 177.535 176.117 0.322 0.000 1.082 58 I CA -0.001 61.443 61.300 0.240 0.000 1.406 58 I CB 0.652 38.768 38.000 0.194 0.000 1.405 58 I HN 0.159 nan 8.210 nan 0.000 0.548 59 N N 3.410 122.325 118.700 0.358 0.000 2.509 59 N HA 0.078 4.812 4.740 -0.010 0.000 0.287 59 N C 0.795 176.513 175.510 0.346 0.000 1.121 59 N CA -0.219 53.036 53.050 0.342 0.000 0.977 59 N CB 1.527 40.190 38.487 0.292 0.000 1.167 59 N HN 0.676 nan 8.380 nan 0.000 0.476 60 S N 2.621 118.477 115.700 0.261 0.000 2.562 60 S HA -0.020 4.444 4.470 -0.010 0.000 0.221 60 S C 1.647 176.231 174.600 -0.027 0.000 0.975 60 S CA 0.148 58.438 58.200 0.150 0.000 0.918 60 S CB 0.084 63.405 63.200 0.201 0.000 0.772 60 S HN 0.661 nan 8.310 nan 0.000 0.531 61 R N -0.084 120.355 120.500 -0.103 0.000 2.090 61 R HA 0.084 4.419 4.340 -0.010 0.000 0.228 61 R C 1.155 177.018 176.300 -0.728 0.000 1.110 61 R CA 1.666 57.518 56.100 -0.414 0.000 0.973 61 R CB -0.108 29.900 30.300 -0.487 0.000 0.869 61 R HN 0.617 nan 8.270 nan 0.000 0.440 62 W N -3.096 117.980 121.300 -0.373 0.000 2.968 62 W HA 0.236 4.890 4.660 -0.011 0.000 0.253 62 W C 1.072 177.150 176.519 -0.734 0.000 1.150 62 W CA -0.680 56.209 57.345 -0.760 0.000 1.463 62 W CB 0.067 28.651 29.460 -1.458 0.000 0.906 62 W HN 0.005 nan 8.180 nan 0.000 0.650 63 W N -0.419 120.991 121.300 0.184 0.000 2.842 63 W HA 0.243 4.897 4.660 -0.010 0.000 0.267 63 W C 0.722 177.273 176.519 0.052 0.000 1.219 63 W CA -0.008 57.407 57.345 0.117 0.000 1.458 63 W CB 0.026 29.542 29.460 0.093 0.000 1.006 63 W HN -0.325 nan 8.180 nan 0.000 0.603 64 c N -0.716 118.004 118.600 0.200 0.000 3.080 64 c HA 0.663 5.227 4.570 -0.010 0.000 0.307 64 c C -0.577 173.508 174.090 -0.008 0.000 1.311 64 c CA -1.338 55.034 56.329 0.072 0.000 1.533 64 c CB 0.941 43.462 42.510 0.018 0.000 1.970 64 c HN 0.159 nan 8.230 nan 0.000 0.467 65 N N 0.873 119.544 118.700 -0.048 0.000 2.422 65 N HA 0.464 5.198 4.740 -0.010 0.000 0.266 65 N C 0.101 175.550 175.510 -0.102 0.000 1.007 65 N CA -0.038 52.974 53.050 -0.062 0.000 0.941 65 N CB 0.966 39.425 38.487 -0.047 0.000 1.115 65 N HN 0.855 nan 8.380 nan 0.000 0.492 66 D N 2.094 122.450 120.400 -0.073 0.000 2.469 66 D HA 0.188 4.822 4.640 -0.010 0.000 0.213 66 D C 1.092 177.383 176.300 -0.014 0.000 1.135 66 D CA 0.163 54.128 54.000 -0.058 0.000 0.834 66 D CB -0.366 40.443 40.800 0.016 0.000 1.009 66 D HN 0.674 nan 8.370 nan 0.000 0.507 67 G N 2.081 110.868 108.800 -0.022 0.000 2.196 67 G HA2 -0.392 3.563 3.960 -0.010 0.000 0.268 67 G HA3 -0.392 3.563 3.960 -0.010 0.000 0.268 67 G C 0.812 175.706 174.900 -0.009 0.000 0.975 67 G CA 0.631 45.721 45.100 -0.017 0.000 0.648 67 G HN 0.672 nan 8.290 nan 0.000 0.538 68 R N -1.221 119.279 120.500 0.001 0.000 2.615 68 R HA 0.427 4.761 4.340 -0.010 0.000 0.448 68 R C -0.391 175.905 176.300 -0.007 0.000 1.009 68 R CA 0.141 56.242 56.100 0.002 0.000 1.111 68 R CB -0.031 30.281 30.300 0.020 0.000 1.461 68 R HN 0.131 nan 8.270 nan 0.000 0.587 69 T N 2.691 117.229 114.554 -0.026 0.000 3.250 69 T HA 0.336 4.680 4.350 -0.010 0.000 0.391 69 T C -2.639 172.007 174.700 -0.089 0.000 1.502 69 T CA -1.526 60.542 62.100 -0.053 0.000 1.320 69 T CB 1.502 70.337 68.868 -0.055 0.000 1.102 69 T HN 0.025 nan 8.240 nan 0.000 0.610 70 P HA 0.248 nan 4.420 nan 0.000 0.265 70 P C 1.151 178.375 177.300 -0.127 0.000 1.193 70 P CA 0.925 63.972 63.100 -0.087 0.000 0.765 70 P CB 0.366 32.027 31.700 -0.066 0.000 0.823 71 G N 1.708 110.430 108.800 -0.130 0.000 2.162 71 G HA2 -0.246 3.709 3.960 -0.010 0.000 0.260 71 G HA3 -0.246 3.709 3.960 -0.010 0.000 0.260 71 G C 0.417 175.164 174.900 -0.256 0.000 0.976 71 G CA 0.366 45.368 45.100 -0.163 0.000 0.655 71 G HN 0.810 nan 8.290 nan 0.000 0.533 72 S N -0.306 115.239 115.700 -0.259 0.000 2.645 72 S HA 0.833 5.298 4.470 -0.010 0.000 0.266 72 S C 0.646 175.067 174.600 -0.300 0.000 1.258 72 S CA -0.503 57.474 58.200 -0.370 0.000 0.990 72 S CB 1.767 64.788 63.200 -0.297 0.000 0.967 72 S HN 0.523 nan 8.310 nan 0.000 0.556 73 R N 0.544 120.832 120.500 -0.353 0.000 2.893 73 R HA 0.489 4.823 4.340 -0.010 0.000 0.245 73 R C -0.745 175.485 176.300 -0.118 0.000 1.192 73 R CA -0.842 55.151 56.100 -0.178 0.000 1.077 73 R CB 0.002 30.250 30.300 -0.087 0.000 1.253 73 R HN 0.778 nan 8.270 nan 0.000 0.505 74 N N 0.830 119.503 118.700 -0.044 0.000 2.687 74 N HA 0.166 4.900 4.740 -0.010 0.000 0.275 74 N C 0.122 175.668 175.510 0.060 0.000 1.789 74 N CA -0.006 53.050 53.050 0.011 0.000 0.806 74 N CB 0.095 38.581 38.487 -0.001 0.000 1.256 74 N HN 0.523 nan 8.380 nan 0.000 0.500 75 L N -0.682 120.593 121.223 0.086 0.000 2.376 75 L HA 0.021 4.355 4.340 -0.010 0.000 0.219 75 L C 1.378 178.392 176.870 0.240 0.000 1.133 75 L CA 0.689 55.618 54.840 0.147 0.000 0.816 75 L CB -0.081 42.041 42.059 0.106 0.000 0.933 75 L HN 0.427 nan 8.230 nan 0.000 0.449 76 c N 0.138 118.906 118.600 0.281 0.000 2.626 76 c HA 0.101 4.665 4.570 -0.010 0.000 0.266 76 c C 0.924 175.076 174.090 0.103 0.000 1.317 76 c CA -0.595 55.849 56.329 0.192 0.000 1.716 76 c CB -1.445 41.177 42.510 0.187 0.000 1.819 76 c HN 0.637 nan 8.230 nan 0.000 0.578 77 N N 1.514 120.265 118.700 0.085 0.000 2.727 77 N HA -0.184 4.550 4.740 -0.010 0.000 0.251 77 N C -0.592 174.934 175.510 0.027 0.000 1.040 77 N CA 1.519 54.596 53.050 0.045 0.000 0.712 77 N CB -1.608 36.903 38.487 0.040 0.000 0.912 77 N HN 0.771 nan 8.380 nan 0.000 0.545 78 I N -4.608 115.975 120.570 0.022 0.000 2.913 78 I HA 0.640 4.804 4.170 -0.010 0.000 0.302 78 I C -2.800 173.300 176.117 -0.028 0.000 1.246 78 I CA -2.397 58.902 61.300 -0.003 0.000 1.010 78 I CB 2.823 40.821 38.000 -0.003 0.000 1.259 78 I HN -0.315 nan 8.210 nan 0.000 0.434 79 P HA 0.172 nan 4.420 nan 0.000 0.271 79 P C 0.475 177.685 177.300 -0.150 0.000 1.216 79 P CA -0.238 62.809 63.100 -0.088 0.000 0.776 79 P CB 1.044 32.702 31.700 -0.070 0.000 0.881 80 c N 1.484 119.915 118.600 -0.281 0.000 2.410 80 c HA -0.134 4.430 4.570 -0.010 0.000 0.281 80 c C 2.860 176.690 174.090 -0.433 0.000 1.318 80 c CA 1.791 57.795 56.329 -0.541 0.000 1.776 80 c CB -1.867 39.869 42.510 -1.290 0.000 1.942 80 c HN 0.708 nan 8.230 nan 0.000 0.508 81 S N 1.779 117.318 115.700 -0.269 0.000 2.419 81 S HA -0.087 4.377 4.470 -0.010 0.000 0.233 81 S C 1.859 176.433 174.600 -0.044 0.000 1.016 81 S CA 1.275 59.417 58.200 -0.098 0.000 0.974 81 S CB -0.461 62.709 63.200 -0.049 0.000 0.786 81 S HN 0.645 nan 8.310 nan 0.000 0.492 82 A N 1.465 124.251 122.820 -0.057 0.000 2.121 82 A HA 0.270 4.584 4.320 -0.010 0.000 0.218 82 A C 2.028 179.608 177.584 -0.007 0.000 1.154 82 A CA 0.801 52.823 52.037 -0.025 0.000 0.679 82 A CB -0.695 18.287 19.000 -0.029 0.000 0.795 82 A HN 0.593 nan 8.150 nan 0.000 0.458 83 L N -0.822 120.398 121.223 -0.005 0.000 2.599 83 L HA 0.096 4.430 4.340 -0.010 0.000 0.230 83 L C 1.312 178.233 176.870 0.085 0.000 1.141 83 L CA 0.172 55.037 54.840 0.042 0.000 0.877 83 L CB -0.114 41.992 42.059 0.078 0.000 1.009 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.859 119.414 121.223 0.083 0.000 2.693 84 L HA 0.166 4.500 4.340 -0.010 0.000 0.235 84 L C 1.300 178.222 176.870 0.086 0.000 1.127 84 L CA -0.153 54.751 54.840 0.107 0.000 0.914 84 L CB 0.261 42.394 42.059 0.123 0.000 1.193 84 L HN 0.070 nan 8.230 nan 0.000 0.502 85 S N 0.145 115.884 115.700 0.065 0.000 2.576 85 S HA -0.018 4.446 4.470 -0.010 0.000 0.272 85 S C 1.583 176.238 174.600 0.093 0.000 1.352 85 S CA 0.249 58.486 58.200 0.061 0.000 1.021 85 S CB 1.087 64.311 63.200 0.039 0.000 0.887 85 S HN 0.403 nan 8.310 nan 0.000 0.542 86 S N 1.690 117.440 115.700 0.083 0.000 2.447 86 S HA -0.081 4.383 4.470 -0.010 0.000 0.233 86 S C 0.478 175.180 174.600 0.169 0.000 1.006 86 S CA 0.672 58.937 58.200 0.109 0.000 0.957 86 S CB -0.339 62.877 63.200 0.027 0.000 0.773 86 S HN 0.789 nan 8.310 nan 0.000 0.507 87 D N 2.008 122.475 120.400 0.112 0.000 2.339 87 D HA 0.169 4.803 4.640 -0.010 0.000 0.241 87 D C 1.004 177.332 176.300 0.047 0.000 1.183 87 D CA -0.659 53.402 54.000 0.102 0.000 0.859 87 D CB 0.736 41.570 40.800 0.058 0.000 1.067 87 D HN 0.494 nan 8.370 nan 0.000 0.484 88 I N 0.964 121.537 120.570 0.006 0.000 3.646 88 I HA -0.000 4.164 4.170 -0.010 0.000 0.301 88 I C 1.199 177.126 176.117 -0.316 0.000 1.276 88 I CA -0.200 61.011 61.300 -0.148 0.000 1.254 88 I CB -0.172 37.681 38.000 -0.245 0.000 1.020 88 I HN 0.081 nan 8.210 nan 0.000 0.473 89 T N 1.885 116.237 114.554 -0.338 0.000 2.665 89 T HA -0.224 4.120 4.350 -0.010 0.000 0.268 89 T C 2.132 176.668 174.700 -0.273 0.000 1.035 89 T CA 2.148 63.983 62.100 -0.443 0.000 1.151 89 T CB -0.262 68.501 68.868 -0.175 0.000 0.862 89 T HN 0.657 nan 8.240 nan 0.000 0.438 90 A N 0.974 123.702 122.820 -0.154 0.000 1.930 90 A HA -0.054 4.260 4.320 -0.010 0.000 0.217 90 A C 2.634 180.150 177.584 -0.113 0.000 1.175 90 A CA 1.844 53.819 52.037 -0.104 0.000 0.627 90 A CB -0.808 18.159 19.000 -0.055 0.000 0.815 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 S N -0.479 115.149 115.700 -0.120 0.000 2.368 91 S HA -0.122 4.342 4.470 -0.010 0.000 0.225 91 S C 1.903 176.397 174.600 -0.176 0.000 1.030 91 S CA 1.443 59.581 58.200 -0.103 0.000 0.999 91 S CB -0.376 62.775 63.200 -0.082 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.810 122.552 119.914 -0.287 0.000 2.358 92 V HA -0.147 3.967 4.120 -0.010 0.000 0.246 92 V C 2.104 177.992 176.094 -0.344 0.000 1.047 92 V CA 1.501 63.573 62.300 -0.380 0.000 1.035 92 V CB -0.777 30.757 31.823 -0.480 0.000 0.658 92 V HN 0.409 nan 8.190 nan 0.000 0.452 93 N N -0.514 118.026 118.700 -0.265 0.000 2.166 93 N HA -0.185 4.549 4.740 -0.010 0.000 0.186 93 N C 1.839 177.247 175.510 -0.170 0.000 1.019 93 N CA 1.771 54.697 53.050 -0.206 0.000 0.856 93 N CB -0.836 37.573 38.487 -0.129 0.000 0.993 93 N HN 0.559 nan 8.380 nan 0.000 0.426 94 c N 0.777 119.296 118.600 -0.135 0.000 2.466 94 c HA 0.194 4.758 4.570 -0.010 0.000 0.278 94 c C 2.745 176.722 174.090 -0.188 0.000 1.288 94 c CA 0.843 57.104 56.329 -0.112 0.000 1.722 94 c CB -1.213 41.270 42.510 -0.045 0.000 2.017 94 c HN 0.464 nan 8.230 nan 0.000 0.488 95 A N 0.475 123.216 122.820 -0.131 0.000 1.940 95 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 95 A C 2.185 179.739 177.584 -0.050 0.000 1.176 95 A CA 1.958 54.007 52.037 0.021 0.000 0.631 95 A CB -0.598 18.397 19.000 -0.008 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.234 119.995 120.400 -0.284 0.000 2.057 96 K HA -0.149 4.165 4.320 -0.010 0.000 0.207 96 K C 2.072 178.653 176.600 -0.032 0.000 1.049 96 K CA 1.673 57.755 56.287 -0.342 0.000 0.931 96 K CB -0.165 31.931 32.500 -0.674 0.000 0.714 96 K HN 0.458 nan 8.250 nan 0.000 0.440 97 K N 0.645 120.982 120.400 -0.104 0.000 2.057 97 K HA -0.089 4.225 4.320 -0.010 0.000 0.206 97 K C 2.119 178.578 176.600 -0.236 0.000 1.050 97 K CA 1.237 57.479 56.287 -0.074 0.000 0.935 97 K CB -0.146 32.337 32.500 -0.028 0.000 0.715 97 K HN 0.101 nan 8.250 nan 0.000 0.439 98 I N 0.469 120.698 120.570 -0.568 0.000 2.226 98 I HA -0.233 3.931 4.170 -0.010 0.000 0.245 98 I C 2.276 178.214 176.117 -0.297 0.000 1.100 98 I CA 0.879 61.676 61.300 -0.838 0.000 1.374 98 I CB -0.192 37.109 38.000 -1.164 0.000 1.057 98 I HN -0.033 nan 8.210 nan 0.000 0.413 99 V N -0.207 119.721 119.914 0.023 0.000 3.141 99 V HA -0.131 3.983 4.120 -0.010 0.000 0.265 99 V C 1.969 178.155 176.094 0.152 0.000 1.126 99 V CA 1.696 64.099 62.300 0.172 0.000 1.141 99 V CB -0.138 31.953 31.823 0.446 0.000 0.743 99 V HN 0.362 nan 8.190 nan 0.000 0.492 100 S N -0.556 115.223 115.700 0.133 0.000 2.575 100 S HA -0.009 4.455 4.470 -0.010 0.000 0.215 100 S C 1.346 175.989 174.600 0.072 0.000 0.966 100 S CA 0.610 58.882 58.200 0.120 0.000 0.911 100 S CB -0.019 63.270 63.200 0.149 0.000 0.780 100 S HN 0.712 nan 8.310 nan 0.000 0.514 101 D N 0.744 121.172 120.400 0.047 0.000 2.363 101 D HA 0.148 4.783 4.640 -0.010 0.000 0.220 101 D C 1.446 177.756 176.300 0.016 0.000 0.994 101 D CA 1.048 55.080 54.000 0.054 0.000 0.890 101 D CB 0.008 40.873 40.800 0.109 0.000 0.906 101 D HN 0.442 nan 8.370 nan 0.000 0.530 102 G N -0.302 108.510 108.800 0.020 0.000 3.134 102 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.195 102 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.195 102 G C 0.824 175.739 174.900 0.026 0.000 1.054 102 G CA -0.172 44.938 45.100 0.016 0.000 0.828 102 G HN 0.182 nan 8.290 nan 0.000 0.462 103 N N 1.916 120.625 118.700 0.016 0.000 2.214 103 N HA 0.409 5.143 4.740 -0.010 0.000 0.214 103 N C 1.446 176.980 175.510 0.040 0.000 1.132 103 N CA 1.328 54.398 53.050 0.034 0.000 0.856 103 N CB 0.886 39.385 38.487 0.021 0.000 1.020 103 N HN 1.245 nan 8.380 nan 0.000 0.509 104 G N 1.830 110.655 108.800 0.042 0.000 2.582 104 G HA2 -0.355 3.600 3.960 -0.010 0.000 0.288 104 G HA3 -0.355 3.600 3.960 -0.010 0.000 0.288 104 G C 0.825 175.583 174.900 -0.237 0.000 1.247 104 G CA 0.335 45.452 45.100 0.028 0.000 0.972 104 G HN 0.264 nan 8.290 nan 0.000 0.557 105 M N 1.594 120.732 119.600 -0.769 0.000 2.659 105 M HA 0.026 4.500 4.480 -0.010 0.000 0.243 105 M C 2.042 178.159 176.300 -0.305 0.000 1.111 105 M CA 0.544 55.266 55.300 -0.964 0.000 1.070 105 M CB -0.379 30.664 32.600 -2.594 0.000 1.525 105 M HN 0.484 nan 8.290 nan 0.000 0.517 106 N N 1.130 119.827 118.700 -0.005 0.000 2.443 106 N HA -0.103 4.631 4.740 -0.010 0.000 0.184 106 N C 1.674 177.259 175.510 0.126 0.000 1.037 106 N CA 1.180 54.389 53.050 0.265 0.000 0.896 106 N CB -0.086 38.539 38.487 0.230 0.000 0.959 106 N HN 0.366 nan 8.380 nan 0.000 0.442 107 A N 0.756 123.551 122.820 -0.042 0.000 1.986 107 A HA -0.139 4.175 4.320 -0.010 0.000 0.220 107 A C 0.774 178.200 177.584 -0.262 0.000 1.171 107 A CA 0.719 52.615 52.037 -0.236 0.000 0.640 107 A CB -0.354 18.308 19.000 -0.563 0.000 0.811 107 A HN 0.330 nan 8.150 nan 0.000 0.451 108 W N 0.389 121.686 121.300 -0.005 0.000 2.367 108 W HA 0.370 5.024 4.660 -0.010 0.000 0.329 108 W C 0.679 177.277 176.519 0.132 0.000 1.066 108 W CA -0.802 56.574 57.345 0.051 0.000 1.435 108 W CB 0.773 30.242 29.460 0.014 0.000 1.296 108 W HN 0.010 nan 8.180 nan 0.000 0.401 109 V N 3.697 123.752 119.914 0.234 0.000 2.392 109 V HA -0.345 3.769 4.120 -0.010 0.000 0.249 109 V C 2.314 178.510 176.094 0.169 0.000 1.059 109 V CA 2.648 65.052 62.300 0.173 0.000 1.051 109 V CB -0.916 30.969 31.823 0.103 0.000 0.658 109 V HN 0.676 nan 8.190 nan 0.000 0.455 110 A N -1.132 121.804 122.820 0.194 0.000 1.972 110 A HA -0.269 4.045 4.320 -0.010 0.000 0.219 110 A C 1.927 179.594 177.584 0.140 0.000 1.169 110 A CA 1.770 53.885 52.037 0.130 0.000 0.635 110 A CB -0.829 18.265 19.000 0.156 0.000 0.810 110 A HN 0.757 nan 8.150 nan 0.000 0.446 111 W N 0.707 122.048 121.300 0.068 0.000 2.355 111 W HA -0.207 4.446 4.660 -0.011 0.000 0.309 111 W C 2.405 178.928 176.519 0.007 0.000 1.206 111 W CA 2.153 59.498 57.345 0.001 0.000 1.284 111 W CB -0.225 29.194 29.460 -0.068 0.000 1.145 111 W HN 0.297 nan 8.180 nan 0.000 0.502 112 R N 0.260 120.853 120.500 0.155 0.000 2.091 112 R HA -0.195 4.139 4.340 -0.010 0.000 0.238 112 R C 1.818 177.979 176.300 -0.231 0.000 1.136 112 R CA 2.008 58.034 56.100 -0.124 0.000 0.959 112 R CB -0.661 29.718 30.300 0.131 0.000 0.856 112 R HN 0.161 nan 8.270 nan 0.000 0.437 113 N N -0.003 118.621 118.700 -0.127 0.000 2.416 113 N HA -0.045 4.689 4.740 -0.010 0.000 0.177 113 N C 0.981 176.363 175.510 -0.213 0.000 1.036 113 N CA 0.938 53.902 53.050 -0.143 0.000 0.901 113 N CB 0.235 38.667 38.487 -0.091 0.000 0.976 113 N HN 0.334 nan 8.380 nan 0.000 0.444 114 R N -1.828 118.512 120.500 -0.266 0.000 2.513 114 R HA 0.319 4.653 4.340 -0.010 0.000 0.245 114 R C 1.006 177.174 176.300 -0.220 0.000 0.908 114 R CA 0.055 55.956 56.100 -0.331 0.000 1.023 114 R CB 0.512 30.429 30.300 -0.638 0.000 1.338 114 R HN 0.118 nan 8.270 nan 0.000 0.575 115 c N 0.548 118.949 118.600 -0.332 0.000 2.553 115 c HA 0.196 4.760 4.570 -0.010 0.000 0.447 115 c C 0.973 174.734 174.090 -0.548 0.000 1.351 115 c CA -0.473 55.660 56.329 -0.327 0.000 2.354 115 c CB 0.168 42.467 42.510 -0.352 0.000 2.905 115 c HN 0.250 nan 8.230 nan 0.000 0.554 116 K N 1.297 121.045 120.400 -1.086 0.000 2.491 116 K HA 0.299 4.613 4.320 -0.010 0.000 0.279 116 K C 1.163 177.534 176.600 -0.383 0.000 1.026 116 K CA 1.289 56.978 56.287 -0.995 0.000 1.070 116 K CB -0.172 31.572 32.500 -1.260 0.000 0.887 116 K HN 0.649 nan 8.250 nan 0.000 0.481 117 G N 2.470 111.163 108.800 -0.179 0.000 2.179 117 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.260 117 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.260 117 G C 0.227 175.102 174.900 -0.041 0.000 0.977 117 G CA 0.734 45.788 45.100 -0.076 0.000 0.641 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.178 112.356 114.554 -0.033 0.000 2.897 118 T HA 0.528 4.872 4.350 -0.010 0.000 0.278 118 T C 0.096 174.839 174.700 0.071 0.000 0.981 118 T CA 0.312 62.426 62.100 0.024 0.000 0.973 118 T CB 1.831 70.733 68.868 0.056 0.000 1.092 118 T HN 0.110 nan 8.240 nan 0.000 0.543 119 D N 1.129 121.574 120.400 0.076 0.000 2.600 119 D HA 0.090 4.724 4.640 -0.010 0.000 0.226 119 D C 1.579 177.961 176.300 0.137 0.000 1.119 119 D CA -0.346 53.699 54.000 0.075 0.000 1.051 119 D CB -0.554 40.262 40.800 0.027 0.000 1.106 119 D HN 0.511 nan 8.370 nan 0.000 0.491 120 V N 0.889 120.928 119.914 0.209 0.000 2.759 120 V HA -0.157 3.957 4.120 -0.010 0.000 0.256 120 V C 2.036 178.327 176.094 0.329 0.000 1.080 120 V CA 1.024 63.549 62.300 0.376 0.000 1.101 120 V CB -0.499 31.517 31.823 0.321 0.000 0.698 120 V HN 0.413 nan 8.190 nan 0.000 0.477 121 Q N 1.167 121.076 119.800 0.181 0.000 2.291 121 Q HA -0.179 4.155 4.340 -0.010 0.000 0.206 121 Q C 2.202 178.251 176.000 0.081 0.000 0.976 121 Q CA 1.924 57.807 55.803 0.133 0.000 0.875 121 Q CB -0.321 28.468 28.738 0.084 0.000 0.927 121 Q HN 0.758 nan 8.270 nan 0.000 0.450 122 A N -0.194 122.623 122.820 -0.005 0.000 1.986 122 A HA -0.193 4.121 4.320 -0.010 0.000 0.220 122 A C 1.556 179.016 177.584 -0.206 0.000 1.171 122 A CA 1.292 53.233 52.037 -0.159 0.000 0.640 122 A CB -1.209 17.602 19.000 -0.315 0.000 0.811 122 A HN 0.593 nan 8.150 nan 0.000 0.451 123 W N 0.034 121.371 121.300 0.063 0.000 2.525 123 W HA 0.065 4.718 4.660 -0.012 0.000 0.259 123 W C 1.591 178.142 176.519 0.053 0.000 1.253 123 W CA 0.848 58.235 57.345 0.070 0.000 1.262 123 W CB -0.148 29.364 29.460 0.087 0.000 1.122 123 W HN 0.515 nan 8.180 nan 0.000 0.607 124 I N -2.358 118.333 120.570 0.201 0.000 3.974 124 I HA 0.342 4.506 4.170 -0.010 0.000 0.334 124 I C 0.638 176.795 176.117 0.065 0.000 1.437 124 I CA -0.562 60.815 61.300 0.128 0.000 1.113 124 I CB -0.290 37.784 38.000 0.123 0.000 1.063 124 I HN -0.322 nan 8.210 nan 0.000 0.400 125 R N 2.036 122.556 120.500 0.032 0.000 2.537 125 R HA 0.318 4.652 4.340 -0.010 0.000 0.280 125 R C 1.247 177.551 176.300 0.007 0.000 1.058 125 R CA 1.074 57.178 56.100 0.005 0.000 1.057 125 R CB 0.645 30.926 30.300 -0.031 0.000 0.973 125 R HN 0.580 nan 8.270 nan 0.000 0.438 126 G N 1.481 110.285 108.800 0.006 0.000 2.253 126 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.251 126 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.251 126 G C 0.181 175.088 174.900 0.012 0.000 0.998 126 G CA -0.000 45.104 45.100 0.006 0.000 0.621 126 G HN 0.637 nan 8.290 nan 0.000 0.524 127 c N 1.101 119.713 118.600 0.019 0.000 2.527 127 c HA 0.684 5.248 4.570 -0.010 0.000 0.396 127 c C 0.978 175.077 174.090 0.015 0.000 1.289 127 c CA -0.600 55.740 56.329 0.018 0.000 2.047 127 c CB 0.878 43.403 42.510 0.025 0.000 2.568 127 c HN 0.569 nan 8.230 nan 0.000 0.573 128 R N 2.837 123.344 120.500 0.010 0.000 2.205 128 R HA 0.678 5.012 4.340 -0.010 0.000 0.342 128 R C -0.858 175.446 176.300 0.007 0.000 1.058 128 R CA 0.326 56.430 56.100 0.008 0.000 0.904 128 R CB -0.340 29.963 30.300 0.005 0.000 1.089 128 R HN 0.770 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502