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 1zv5_1_L 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 0.000 176.651 176.600 0.086 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 2 V N 5.062 124.995 119.914 0.031 0.000 2.347 2 V HA 0.444 4.563 4.120 -0.001 0.000 0.280 2 V C -0.274 175.860 176.094 0.066 0.000 1.021 2 V CA -0.519 61.857 62.300 0.128 0.000 0.847 2 V CB 0.421 32.306 31.823 0.103 0.000 0.990 2 V HN 0.551 nan 8.190 nan 0.000 0.444 3 F N 2.369 122.345 119.950 0.043 0.000 2.375 3 F HA 0.666 5.192 4.527 -0.002 0.000 0.313 3 F C 1.171 176.877 175.800 -0.157 0.000 1.176 3 F CA 0.164 58.124 58.000 -0.067 0.000 1.142 3 F CB 0.843 39.764 39.000 -0.132 0.000 1.275 3 F HN 0.522 nan 8.300 nan 0.000 0.544 4 G N 0.388 109.177 108.800 -0.017 0.000 2.410 4 G HA2 0.338 4.298 3.960 -0.001 0.000 0.330 4 G HA3 0.338 4.298 3.960 -0.001 0.000 0.330 4 G C 0.548 175.242 174.900 -0.343 0.000 1.142 4 G CA -0.649 44.375 45.100 -0.126 0.000 0.902 4 G HN 0.707 nan 8.290 nan 0.000 0.491 5 R N 0.264 120.550 120.500 -0.356 0.000 2.136 5 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 5 R C 2.238 178.447 176.300 -0.152 0.000 1.131 5 R CA 2.599 58.508 56.100 -0.318 0.000 0.937 5 R CB -0.663 29.682 30.300 0.076 0.000 0.863 5 R HN 0.545 nan 8.270 nan 0.000 0.435 6 c N 0.182 118.752 118.600 -0.050 0.000 2.450 6 c HA -0.007 4.563 4.570 -0.001 0.000 0.279 6 c C 2.537 176.623 174.090 -0.008 0.000 1.335 6 c CA 0.694 57.018 56.329 -0.008 0.000 1.749 6 c CB -0.755 41.761 42.510 0.011 0.000 1.963 6 c HN 0.674 nan 8.230 nan 0.000 0.501 7 E N 0.803 121.001 120.200 -0.004 0.000 2.077 7 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 7 E C 2.044 178.712 176.600 0.113 0.000 0.989 7 E CA 1.107 57.549 56.400 0.070 0.000 0.800 7 E CB -0.180 29.575 29.700 0.092 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.860 122.090 121.223 0.012 0.000 2.056 8 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 8 L C 2.322 179.115 176.870 -0.127 0.000 1.078 8 L CA 2.091 56.828 54.840 -0.171 0.000 0.749 8 L CB -0.737 41.101 42.059 -0.369 0.000 0.901 8 L HN 0.192 nan 8.230 nan 0.000 0.433 9 A N -0.325 122.453 122.820 -0.070 0.000 1.908 9 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 9 A C 2.445 180.025 177.584 -0.007 0.000 1.181 9 A CA 2.073 54.103 52.037 -0.013 0.000 0.627 9 A CB -1.219 17.801 19.000 0.033 0.000 0.818 9 A HN 0.588 nan 8.150 nan 0.000 0.445 10 A N -0.385 122.437 122.820 0.003 0.000 1.898 10 A HA 0.227 4.546 4.320 -0.001 0.000 0.216 10 A C 2.503 180.093 177.584 0.010 0.000 1.181 10 A CA 1.921 53.965 52.037 0.012 0.000 0.620 10 A CB -0.979 18.035 19.000 0.024 0.000 0.819 10 A HN 1.064 nan 8.150 nan 0.000 0.442 11 A N -0.268 122.561 122.820 0.015 0.000 1.902 11 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 11 A C 2.248 179.835 177.584 0.006 0.000 1.181 11 A CA 1.842 53.897 52.037 0.030 0.000 0.623 11 A CB -0.568 18.435 19.000 0.004 0.000 0.818 11 A HN 0.543 nan 8.150 nan 0.000 0.443 12 M N -0.999 118.552 119.600 -0.081 0.000 2.229 12 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 12 M C 2.225 178.476 176.300 -0.083 0.000 1.063 12 M CA 1.797 57.019 55.300 -0.129 0.000 1.114 12 M CB -0.309 32.181 32.600 -0.184 0.000 1.387 12 M HN 0.433 nan 8.290 nan 0.000 0.420 13 K N 0.827 121.201 120.400 -0.044 0.000 2.097 13 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 13 K C 1.916 178.483 176.600 -0.055 0.000 1.050 13 K CA 1.165 57.433 56.287 -0.032 0.000 0.938 13 K CB 0.070 32.566 32.500 -0.008 0.000 0.718 13 K HN 0.261 nan 8.250 nan 0.000 0.442 14 R N -0.601 119.863 120.500 -0.059 0.000 2.285 14 R HA -0.089 4.250 4.340 -0.001 0.000 0.213 14 R C 0.389 176.454 176.300 -0.391 0.000 1.068 14 R CA 0.923 56.921 56.100 -0.170 0.000 1.004 14 R CB -0.113 30.104 30.300 -0.139 0.000 0.873 14 R HN 0.346 nan 8.270 nan 0.000 0.467 15 H N -1.301 117.702 119.070 -0.110 0.000 2.505 15 H HA 0.222 4.778 4.556 -0.001 0.000 0.260 15 H C 0.611 175.834 175.328 -0.174 0.000 1.168 15 H CA 0.310 56.275 56.048 -0.139 0.000 0.945 15 H CB 1.050 30.711 29.762 -0.168 0.000 1.800 15 H HN 0.293 nan 8.280 nan 0.000 0.586 16 G N 0.837 109.590 108.800 -0.079 0.000 2.225 16 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 16 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 16 G C 0.902 175.754 174.900 -0.079 0.000 1.024 16 G CA 0.627 45.695 45.100 -0.052 0.000 0.784 16 G HN 0.518 nan 8.290 nan 0.000 0.507 17 L N -0.461 120.662 121.223 -0.168 0.000 2.375 17 L HA 0.132 4.471 4.340 -0.001 0.000 0.215 17 L C 1.332 178.206 176.870 0.006 0.000 1.108 17 L CA 0.237 54.905 54.840 -0.287 0.000 0.830 17 L CB 0.000 41.667 42.059 -0.654 0.000 0.959 17 L HN 0.232 nan 8.230 nan 0.000 0.457 18 D N 1.676 122.108 120.400 0.053 0.000 2.368 18 D HA -0.097 4.542 4.640 -0.001 0.000 0.268 18 D C 0.380 176.786 176.300 0.177 0.000 1.298 18 D CA 0.542 54.623 54.000 0.134 0.000 0.938 18 D CB 0.055 40.903 40.800 0.079 0.000 1.101 18 D HN 0.132 nan 8.370 nan 0.000 0.509 19 N N 2.515 121.363 118.700 0.247 0.000 2.850 19 N HA -0.305 4.434 4.740 -0.001 0.000 0.249 19 N C -0.508 175.129 175.510 0.211 0.000 1.060 19 N CA 0.278 53.443 53.050 0.192 0.000 0.825 19 N CB -1.959 36.587 38.487 0.098 0.000 1.132 19 N HN 0.540 nan 8.380 nan 0.000 0.564 20 Y N 2.271 122.696 120.300 0.209 0.000 2.745 20 Y HA 0.008 4.557 4.550 -0.001 0.000 0.335 20 Y C 1.265 177.308 175.900 0.239 0.000 1.212 20 Y CA 1.165 59.375 58.100 0.183 0.000 1.535 20 Y CB 0.296 38.843 38.460 0.146 0.000 1.220 20 Y HN 0.134 nan 8.280 nan 0.000 0.531 21 R N 2.653 122.914 120.500 -0.399 0.000 3.758 21 R HA -0.192 4.147 4.340 -0.001 0.000 0.299 21 R C 1.169 177.249 176.300 -0.366 0.000 1.182 21 R CA 1.341 57.232 56.100 -0.348 0.000 0.809 21 R CB -2.587 27.555 30.300 -0.262 0.000 1.249 21 R HN 2.020 nan 8.270 nan 0.000 0.497 22 G N -3.025 105.623 108.800 -0.253 0.000 2.176 22 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.253 22 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.253 22 G C -0.161 174.527 174.900 -0.353 0.000 0.979 22 G CA 0.256 45.168 45.100 -0.314 0.000 0.641 22 G HN 0.680 nan 8.290 nan 0.000 0.530 23 Y N 2.559 122.903 120.300 0.073 0.000 2.425 23 Y HA 0.539 5.088 4.550 -0.002 0.000 0.347 23 Y C 1.232 177.193 175.900 0.102 0.000 0.976 23 Y CA -0.577 57.522 58.100 -0.001 0.000 1.190 23 Y CB 0.963 39.346 38.460 -0.129 0.000 1.136 23 Y HN 0.382 nan 8.280 nan 0.000 0.517 24 S N 2.480 118.271 115.700 0.152 0.000 2.573 24 S HA -0.018 4.452 4.470 -0.001 0.000 0.277 24 S C 1.138 175.886 174.600 0.246 0.000 1.346 24 S CA -0.729 57.576 58.200 0.175 0.000 1.034 24 S CB 0.757 64.033 63.200 0.126 0.000 0.879 24 S HN 0.747 nan 8.310 nan 0.000 0.528 25 L N 3.216 124.604 121.223 0.276 0.000 2.127 25 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 25 L C 2.361 179.381 176.870 0.249 0.000 1.089 25 L CA 2.327 57.352 54.840 0.309 0.000 0.757 25 L CB -1.514 40.662 42.059 0.195 0.000 0.899 25 L HN 1.016 nan 8.230 nan 0.000 0.434 26 G N -0.750 108.176 108.800 0.209 0.000 2.446 26 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 26 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 26 G C 1.518 176.525 174.900 0.179 0.000 1.168 26 G CA 0.814 46.060 45.100 0.244 0.000 0.771 26 G HN 0.449 nan 8.290 nan 0.000 0.551 27 N N 0.323 119.081 118.700 0.098 0.000 2.104 27 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 27 N C 2.003 177.393 175.510 -0.200 0.000 1.024 27 N CA 1.260 54.312 53.050 0.004 0.000 0.853 27 N CB -0.349 38.038 38.487 -0.167 0.000 1.008 27 N HN 0.620 nan 8.380 nan 0.000 0.424 28 W N 0.996 122.234 121.300 -0.104 0.000 2.388 28 W HA -0.059 4.601 4.660 -0.000 0.000 0.294 28 W C 2.326 178.736 176.519 -0.182 0.000 1.212 28 W CA 0.116 57.319 57.345 -0.237 0.000 1.271 28 W CB -0.554 28.782 29.460 -0.207 0.000 1.126 28 W HN -0.175 nan 8.180 nan 0.000 0.535 29 V N -0.606 119.379 119.914 0.119 0.000 2.358 29 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 29 V C 2.112 178.090 176.094 -0.192 0.000 1.047 29 V CA 1.656 63.993 62.300 0.062 0.000 1.035 29 V CB -1.106 30.807 31.823 0.150 0.000 0.658 29 V HN 0.411 nan 8.190 nan 0.000 0.452 30 c N 0.382 118.738 118.600 -0.407 0.000 2.425 30 c HA -0.063 4.506 4.570 -0.001 0.000 0.277 30 c C 3.077 177.012 174.090 -0.258 0.000 1.280 30 c CA 0.783 56.643 56.329 -0.781 0.000 1.744 30 c CB -1.174 41.041 42.510 -0.492 0.000 1.989 30 c HN 0.579 nan 8.230 nan 0.000 0.491 31 A N 0.472 123.257 122.820 -0.058 0.000 1.877 31 A HA 0.070 4.389 4.320 -0.001 0.000 0.216 31 A C 2.487 180.022 177.584 -0.082 0.000 1.186 31 A CA 2.276 54.306 52.037 -0.010 0.000 0.620 31 A CB -1.258 17.563 19.000 -0.298 0.000 0.822 31 A HN 0.838 nan 8.150 nan 0.000 0.443 32 A N -0.243 122.512 122.820 -0.108 0.000 1.972 32 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 32 A C 2.038 179.451 177.584 -0.285 0.000 1.169 32 A CA 2.389 54.385 52.037 -0.069 0.000 0.635 32 A CB -0.394 18.660 19.000 0.090 0.000 0.810 32 A HN 0.503 nan 8.150 nan 0.000 0.446 33 K N -0.373 119.679 120.400 -0.580 0.000 2.002 33 K HA -0.095 4.225 4.320 -0.001 0.000 0.209 33 K C 1.246 177.346 176.600 -0.833 0.000 1.048 33 K CA 1.942 57.511 56.287 -1.197 0.000 0.930 33 K CB -0.679 30.968 32.500 -1.422 0.000 0.714 33 K HN 0.357 nan 8.250 nan 0.000 0.438 34 F N 1.055 120.805 119.950 -0.332 0.000 2.615 34 F HA 0.125 4.652 4.527 -0.001 0.000 0.297 34 F C 2.041 177.787 175.800 -0.090 0.000 1.124 34 F CA 0.518 58.414 58.000 -0.174 0.000 1.451 34 F CB 0.129 39.056 39.000 -0.122 0.000 1.103 34 F HN 0.099 nan 8.300 nan 0.000 0.569 35 E N -0.453 119.781 120.200 0.056 0.000 2.102 35 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 35 E C 1.876 178.498 176.600 0.038 0.000 0.971 35 E CA 1.499 57.957 56.400 0.096 0.000 0.821 35 E CB -0.165 29.625 29.700 0.151 0.000 0.777 35 E HN 0.376 nan 8.360 nan 0.000 0.460 36 S N -0.788 114.891 115.700 -0.034 0.000 2.817 36 S HA 0.104 4.574 4.470 -0.001 0.000 0.262 36 S C 0.357 174.906 174.600 -0.084 0.000 1.051 36 S CA 0.156 58.343 58.200 -0.022 0.000 1.185 36 S CB 0.149 63.368 63.200 0.033 0.000 1.152 36 S HN 0.093 nan 8.310 nan 0.000 0.653 37 N N 1.144 119.691 118.700 -0.255 0.000 2.735 37 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 37 N C -0.382 174.999 175.510 -0.215 0.000 1.083 37 N CA 0.881 53.699 53.050 -0.386 0.000 0.703 37 N CB -2.328 36.049 38.487 -0.184 0.000 1.005 37 N HN 0.548 nan 8.380 nan 0.000 0.550 38 F N -3.738 116.198 119.950 -0.023 0.000 2.973 38 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 38 F C 0.884 176.747 175.800 0.104 0.000 0.737 38 F CA 0.751 58.771 58.000 0.033 0.000 1.151 38 F CB -2.005 37.039 39.000 0.073 0.000 1.440 38 F HN 0.449 nan 8.300 nan 0.000 0.367 39 N N 1.078 119.901 118.700 0.205 0.000 2.414 39 N HA 0.200 4.939 4.740 -0.001 0.000 0.256 39 N C 1.278 176.882 175.510 0.156 0.000 1.029 39 N CA 0.845 53.998 53.050 0.172 0.000 0.948 39 N CB 1.291 39.839 38.487 0.102 0.000 1.102 39 N HN 0.270 nan 8.380 nan 0.000 0.496 40 T N -0.202 114.467 114.554 0.192 0.000 3.035 40 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 40 T C 1.176 175.950 174.700 0.122 0.000 1.109 40 T CA 0.895 63.089 62.100 0.157 0.000 1.119 40 T CB 0.067 69.059 68.868 0.207 0.000 0.900 40 T HN 0.344 nan 8.240 nan 0.000 0.503 41 Q N 0.271 120.137 119.800 0.110 0.000 2.319 41 Q HA 0.616 4.956 4.340 -0.001 0.000 0.202 41 Q C 1.266 177.314 176.000 0.080 0.000 0.896 41 Q CA 0.047 55.907 55.803 0.094 0.000 0.942 41 Q CB 0.073 28.857 28.738 0.076 0.000 1.083 41 Q HN 0.909 nan 8.270 nan 0.000 0.510 42 A N 2.132 124.995 122.820 0.072 0.000 2.566 42 A HA 0.356 4.675 4.320 -0.001 0.000 0.245 42 A C 0.681 178.276 177.584 0.018 0.000 1.056 42 A CA 0.857 52.919 52.037 0.043 0.000 0.757 42 A CB -0.140 18.885 19.000 0.043 0.000 0.979 42 A HN 0.436 nan 8.150 nan 0.000 0.508 43 T N 0.861 115.394 114.554 -0.034 0.000 2.921 43 T HA 0.627 4.977 4.350 -0.001 0.000 0.297 43 T C -0.965 173.652 174.700 -0.139 0.000 1.013 43 T CA -1.020 60.988 62.100 -0.152 0.000 0.990 43 T CB 1.243 70.007 68.868 -0.173 0.000 1.023 43 T HN 0.533 nan 8.240 nan 0.000 0.447 44 N N 1.903 120.498 118.700 -0.175 0.000 2.410 44 N HA 0.372 5.111 4.740 -0.001 0.000 0.287 44 N C -0.981 174.460 175.510 -0.115 0.000 1.044 44 N CA -0.749 52.239 53.050 -0.103 0.000 0.881 44 N CB 2.586 41.046 38.487 -0.045 0.000 1.405 44 N HN 0.597 nan 8.380 nan 0.000 0.490 45 R N 1.708 122.157 120.500 -0.084 0.000 2.389 45 R HA 0.242 4.581 4.340 -0.001 0.000 0.295 45 R C -0.496 175.787 176.300 -0.028 0.000 1.075 45 R CA 0.075 56.139 56.100 -0.061 0.000 1.005 45 R CB -0.050 30.225 30.300 -0.042 0.000 0.987 45 R HN 0.542 nan 8.270 nan 0.000 0.452 46 N N 0.291 118.983 118.700 -0.014 0.000 2.476 46 N HA 0.147 4.886 4.740 -0.001 0.000 0.276 46 N C 0.457 175.970 175.510 0.006 0.000 1.204 46 N CA -0.155 52.898 53.050 0.005 0.000 0.974 46 N CB 1.340 39.840 38.487 0.022 0.000 1.204 46 N HN 0.750 nan 8.380 nan 0.000 0.543 47 T N -2.862 111.699 114.554 0.011 0.000 2.977 47 T HA -0.177 4.172 4.350 -0.001 0.000 0.271 47 T C 0.939 175.644 174.700 0.009 0.000 1.105 47 T CA 1.131 63.236 62.100 0.009 0.000 1.116 47 T CB -0.295 68.580 68.868 0.012 0.000 0.878 47 T HN 0.673 nan 8.240 nan 0.000 0.509 48 D N 0.637 121.045 120.400 0.013 0.000 2.328 48 D HA 0.231 4.870 4.640 -0.001 0.000 0.221 48 D C 1.626 177.924 176.300 -0.003 0.000 1.072 48 D CA 0.521 54.526 54.000 0.009 0.000 0.850 48 D CB -0.511 40.302 40.800 0.021 0.000 0.922 48 D HN 0.574 nan 8.370 nan 0.000 0.516 49 G N 0.380 109.179 108.800 -0.002 0.000 2.213 49 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.236 49 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.236 49 G C 0.438 175.336 174.900 -0.003 0.000 0.991 49 G CA 0.381 45.476 45.100 -0.007 0.000 0.629 49 G HN 0.810 nan 8.290 nan 0.000 0.517 50 S N -0.166 115.536 115.700 0.003 0.000 2.652 50 S HA 0.755 5.225 4.470 -0.001 0.000 0.270 50 S C -0.072 174.540 174.600 0.020 0.000 1.243 50 S CA 0.627 58.840 58.200 0.021 0.000 0.999 50 S CB 2.109 65.326 63.200 0.029 0.000 0.973 50 S HN 0.682 nan 8.310 nan 0.000 0.544 51 T N 1.642 116.221 114.554 0.043 0.000 2.876 51 T HA 0.471 4.821 4.350 -0.001 0.000 0.289 51 T C -1.539 173.112 174.700 -0.083 0.000 1.014 51 T CA -0.714 61.325 62.100 -0.102 0.000 0.986 51 T CB 1.328 70.025 68.868 -0.284 0.000 1.021 51 T HN 0.617 nan 8.240 nan 0.000 0.458 52 D N 1.840 122.146 120.400 -0.157 0.000 2.233 52 D HA 0.392 5.031 4.640 -0.001 0.000 0.240 52 D C -0.863 175.357 176.300 -0.135 0.000 1.074 52 D CA -0.060 53.936 54.000 -0.007 0.000 0.838 52 D CB 1.010 41.836 40.800 0.044 0.000 1.124 52 D HN 0.400 nan 8.370 nan 0.000 0.475 53 Y N 0.453 120.806 120.300 0.088 0.000 2.429 53 Y HA 0.537 5.086 4.550 -0.001 0.000 0.342 53 Y C 1.226 177.173 175.900 0.077 0.000 1.004 53 Y CA -0.488 57.657 58.100 0.075 0.000 1.075 53 Y CB 1.992 40.491 38.460 0.065 0.000 1.214 53 Y HN 0.618 nan 8.280 nan 0.000 0.455 54 G N 1.582 110.514 108.800 0.220 0.000 2.760 54 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.246 54 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.246 54 G C 0.537 175.505 174.900 0.113 0.000 1.359 54 G CA -0.146 45.044 45.100 0.149 0.000 0.861 54 G HN 0.912 nan 8.290 nan 0.000 0.541 55 I N -0.359 120.258 120.570 0.079 0.000 2.567 55 I HA 0.014 4.184 4.170 -0.001 0.000 0.257 55 I C 1.911 178.064 176.117 0.061 0.000 1.184 55 I CA 1.415 62.749 61.300 0.057 0.000 1.451 55 I CB -0.153 37.843 38.000 -0.006 0.000 1.089 55 I HN 0.385 nan 8.210 nan 0.000 0.441 56 L N 0.378 121.660 121.223 0.098 0.000 2.857 56 L HA 0.192 4.531 4.340 -0.001 0.000 0.249 56 L C 0.062 177.148 176.870 0.360 0.000 1.172 56 L CA -0.172 54.780 54.840 0.186 0.000 0.980 56 L CB 0.192 42.349 42.059 0.163 0.000 1.299 56 L HN 0.182 nan 8.230 nan 0.000 0.535 57 Q N 1.335 121.279 119.800 0.238 0.000 2.447 57 Q HA -0.181 4.158 4.340 -0.001 0.000 0.348 57 Q C -0.236 175.899 176.000 0.225 0.000 1.421 57 Q CA 1.004 56.938 55.803 0.218 0.000 0.978 57 Q CB -1.559 27.299 28.738 0.200 0.000 1.191 57 Q HN 0.499 nan 8.270 nan 0.000 0.371 58 I N 1.217 121.929 120.570 0.237 0.000 2.416 58 I HA 0.072 4.241 4.170 -0.001 0.000 0.288 58 I C 1.288 177.596 176.117 0.318 0.000 1.051 58 I CA -0.136 61.294 61.300 0.217 0.000 1.375 58 I CB 0.599 38.709 38.000 0.182 0.000 1.407 58 I HN 0.175 nan 8.210 nan 0.000 0.516 59 N N 4.231 123.151 118.700 0.366 0.000 2.497 59 N HA -0.027 4.712 4.740 -0.001 0.000 0.268 59 N C 1.005 176.715 175.510 0.334 0.000 1.171 59 N CA 0.023 53.289 53.050 0.361 0.000 0.948 59 N CB 1.159 39.869 38.487 0.372 0.000 1.069 59 N HN 0.704 nan 8.380 nan 0.000 0.460 60 S N 2.390 118.252 115.700 0.270 0.000 2.561 60 S HA -0.053 4.416 4.470 -0.001 0.000 0.225 60 S C 1.987 176.589 174.600 0.004 0.000 0.977 60 S CA 0.618 58.919 58.200 0.168 0.000 0.926 60 S CB -0.058 63.296 63.200 0.257 0.000 0.769 60 S HN 0.709 nan 8.310 nan 0.000 0.533 61 R N 0.477 120.944 120.500 -0.056 0.000 2.100 61 R HA 0.269 4.608 4.340 -0.001 0.000 0.220 61 R C 1.598 177.509 176.300 -0.647 0.000 1.091 61 R CA 1.128 57.010 56.100 -0.363 0.000 0.986 61 R CB -1.377 nan 30.300 nan 0.000 0.888 61 R HN 0.799 nan 8.270 nan 0.000 0.444 62 W N -2.764 118.343 121.300 -0.321 0.000 3.063 62 W HA 0.287 4.946 4.660 -0.001 0.000 0.246 62 W C 1.764 177.815 176.519 -0.781 0.000 1.145 62 W CA -0.602 56.333 57.345 -0.683 0.000 1.510 62 W CB 0.206 28.998 29.460 -1.113 0.000 0.904 62 W HN 0.294 nan 8.180 nan 0.000 0.679 63 W N 0.239 121.652 121.300 0.187 0.000 2.630 63 W HA 0.206 4.865 4.660 -0.001 0.000 0.275 63 W C 0.961 177.505 176.519 0.042 0.000 1.192 63 W CA 0.434 57.837 57.345 0.097 0.000 1.410 63 W CB -0.578 28.925 29.460 0.071 0.000 1.075 63 W HN -0.310 nan 8.180 nan 0.000 0.581 64 c N -0.201 118.523 118.600 0.205 0.000 2.848 64 c HA 0.577 5.146 4.570 -0.001 0.000 0.317 64 c C -0.313 173.774 174.090 -0.005 0.000 1.260 64 c CA -1.229 55.145 56.329 0.075 0.000 1.656 64 c CB 1.132 43.659 42.510 0.029 0.000 2.174 64 c HN 0.285 nan 8.230 nan 0.000 0.479 65 N N 1.326 119.998 118.700 -0.047 0.000 2.444 65 N HA 0.245 4.985 4.740 -0.001 0.000 0.262 65 N C -0.335 175.113 175.510 -0.104 0.000 0.974 65 N CA -0.010 53.001 53.050 -0.064 0.000 0.933 65 N CB 1.390 39.846 38.487 -0.052 0.000 1.137 65 N HN 0.930 nan 8.380 nan 0.000 0.498 66 D N 2.499 122.843 120.400 -0.093 0.000 2.398 66 D HA 0.155 4.794 4.640 -0.001 0.000 0.210 66 D C 1.134 177.413 176.300 -0.035 0.000 1.094 66 D CA 0.184 54.120 54.000 -0.106 0.000 0.839 66 D CB -0.255 40.508 40.800 -0.062 0.000 0.963 66 D HN 0.748 nan 8.370 nan 0.000 0.506 67 G N -0.112 108.668 108.800 -0.034 0.000 2.166 67 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 67 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 67 G C 1.022 175.917 174.900 -0.010 0.000 0.986 67 G CA 0.700 45.785 45.100 -0.024 0.000 0.683 67 G HN 0.893 nan 8.290 nan 0.000 0.527 68 R N -0.944 119.558 120.500 0.003 0.000 2.569 68 R HA 0.658 4.997 4.340 -0.001 0.000 0.422 68 R C 0.425 176.727 176.300 0.004 0.000 0.980 68 R CA 1.111 57.218 56.100 0.011 0.000 1.164 68 R CB -0.097 30.226 30.300 0.037 0.000 1.520 68 R HN 0.691 nan 8.270 nan 0.000 0.567 69 T N 2.798 117.342 114.554 -0.016 0.000 2.892 69 T HA 0.428 4.778 4.350 -0.001 0.000 0.311 69 T C -2.843 171.808 174.700 -0.083 0.000 1.033 69 T CA -1.452 60.623 62.100 -0.042 0.000 0.991 69 T CB 2.004 70.850 68.868 -0.037 0.000 0.981 69 T HN 0.113 nan 8.240 nan 0.000 0.457 70 P HA 0.279 nan 4.420 nan 0.000 0.265 70 P C 1.047 178.255 177.300 -0.153 0.000 1.193 70 P CA 0.700 63.741 63.100 -0.099 0.000 0.765 70 P CB 0.316 31.969 31.700 -0.079 0.000 0.823 71 G N 1.786 110.491 108.800 -0.158 0.000 2.198 71 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 71 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 71 G C 0.398 175.111 174.900 -0.311 0.000 1.025 71 G CA 0.222 45.191 45.100 -0.218 0.000 0.769 71 G HN 0.741 nan 8.290 nan 0.000 0.507 72 S N -0.396 115.156 115.700 -0.247 0.000 2.488 72 S HA 0.574 5.044 4.470 -0.001 0.000 0.278 72 S C 1.835 176.294 174.600 -0.236 0.000 1.259 72 S CA 1.119 59.159 58.200 -0.268 0.000 1.061 72 S CB 0.752 63.854 63.200 -0.163 0.000 0.910 72 S HN 1.426 nan 8.310 nan 0.000 0.491 73 R N 4.090 124.413 120.500 -0.295 0.000 2.193 73 R HA 0.108 4.448 4.340 -0.001 0.000 0.213 73 R C 1.015 177.249 176.300 -0.109 0.000 1.055 73 R CA 1.183 57.172 56.100 -0.185 0.000 0.995 73 R CB -1.701 28.505 30.300 -0.156 0.000 0.893 73 R HN 0.982 nan 8.270 nan 0.000 0.459 74 N N -0.296 118.343 118.700 -0.102 0.000 2.686 74 N HA -0.174 4.566 4.740 -0.001 0.000 0.261 74 N C 0.365 175.892 175.510 0.028 0.000 1.001 74 N CA 0.779 53.817 53.050 -0.020 0.000 0.764 74 N CB -1.713 36.761 38.487 -0.022 0.000 0.898 74 N HN 0.582 nan 8.380 nan 0.000 0.544 75 L N -1.341 119.905 121.223 0.038 0.000 2.362 75 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 75 L C 1.744 178.755 176.870 0.235 0.000 1.134 75 L CA 0.900 55.815 54.840 0.124 0.000 0.807 75 L CB -0.197 41.907 42.059 0.075 0.000 0.927 75 L HN 0.530 nan 8.230 nan 0.000 0.447 76 c N -0.546 118.209 118.600 0.259 0.000 2.791 76 c HA 0.045 4.614 4.570 -0.001 0.000 0.270 76 c C 1.167 175.318 174.090 0.101 0.000 1.257 76 c CA -0.342 56.102 56.329 0.192 0.000 1.699 76 c CB -1.570 41.059 42.510 0.199 0.000 1.904 76 c HN 0.644 nan 8.230 nan 0.000 0.603 77 N N 1.178 119.926 118.700 0.080 0.000 2.669 77 N HA -0.212 4.527 4.740 -0.001 0.000 0.266 77 N C -0.619 174.907 175.510 0.026 0.000 1.024 77 N CA 1.151 54.225 53.050 0.041 0.000 0.766 77 N CB -1.568 36.940 38.487 0.036 0.000 0.898 77 N HN 0.814 nan 8.380 nan 0.000 0.548 78 I N -1.386 119.196 120.570 0.021 0.000 2.828 78 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 78 I C -2.613 173.490 176.117 -0.024 0.000 1.459 78 I CA -2.183 59.116 61.300 -0.001 0.000 1.015 78 I CB 2.560 40.562 38.000 0.003 0.000 1.345 78 I HN -0.071 nan 8.210 nan 0.000 0.449 79 P HA 0.156 nan 4.420 nan 0.000 0.276 79 P C 0.599 177.818 177.300 -0.135 0.000 1.230 79 P CA -0.133 62.917 63.100 -0.084 0.000 0.776 79 P CB 1.162 32.821 31.700 -0.069 0.000 0.888 80 c N 2.039 120.492 118.600 -0.244 0.000 2.410 80 c HA -0.130 4.439 4.570 -0.001 0.000 0.281 80 c C 2.867 176.725 174.090 -0.387 0.000 1.318 80 c CA 1.779 57.839 56.329 -0.449 0.000 1.776 80 c CB -1.932 39.954 42.510 -1.040 0.000 1.942 80 c HN 0.695 nan 8.230 nan 0.000 0.508 81 S N 1.493 117.039 115.700 -0.258 0.000 2.469 81 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 81 S C 1.757 176.320 174.600 -0.061 0.000 0.998 81 S CA 1.166 59.294 58.200 -0.121 0.000 0.957 81 S CB -0.372 62.785 63.200 -0.071 0.000 0.764 81 S HN 0.662 nan 8.310 nan 0.000 0.514 82 A N 1.431 124.209 122.820 -0.070 0.000 2.119 82 A HA 0.386 4.705 4.320 -0.001 0.000 0.216 82 A C 1.961 179.529 177.584 -0.027 0.000 1.152 82 A CA 0.426 52.439 52.037 -0.040 0.000 0.708 82 A CB -0.534 18.441 19.000 -0.041 0.000 0.805 82 A HN 0.562 nan 8.150 nan 0.000 0.460 83 L N -0.713 120.494 121.223 -0.027 0.000 2.599 83 L HA 0.136 4.476 4.340 -0.001 0.000 0.230 83 L C 1.319 178.223 176.870 0.057 0.000 1.141 83 L CA 0.165 55.014 54.840 0.014 0.000 0.877 83 L CB -0.149 41.935 42.059 0.041 0.000 1.009 83 L HN 0.332 nan 8.230 nan 0.000 0.447 84 L N -1.546 119.711 121.223 0.056 0.000 2.640 84 L HA 0.143 4.483 4.340 -0.001 0.000 0.230 84 L C 1.461 178.371 176.870 0.067 0.000 1.123 84 L CA -0.157 54.734 54.840 0.086 0.000 0.900 84 L CB 0.318 42.441 42.059 0.106 0.000 1.146 84 L HN 0.128 nan 8.230 nan 0.000 0.484 85 S N -0.531 115.194 115.700 0.043 0.000 2.572 85 S HA -0.041 4.428 4.470 -0.001 0.000 0.267 85 S C 1.471 176.114 174.600 0.072 0.000 1.361 85 S CA 0.040 58.264 58.200 0.041 0.000 1.009 85 S CB 1.071 64.280 63.200 0.015 0.000 0.888 85 S HN 0.235 nan 8.310 nan 0.000 0.553 86 S N 1.077 116.823 115.700 0.077 0.000 2.461 86 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 86 S C 0.350 175.055 174.600 0.175 0.000 1.005 86 S CA 0.684 58.958 58.200 0.124 0.000 0.942 86 S CB -0.342 62.895 63.200 0.062 0.000 0.776 86 S HN 0.861 nan 8.310 nan 0.000 0.514 87 D N 1.348 121.800 120.400 0.087 0.000 2.280 87 D HA 0.187 4.827 4.640 -0.001 0.000 0.243 87 D C 0.993 177.270 176.300 -0.038 0.000 1.129 87 D CA -0.440 53.587 54.000 0.045 0.000 0.848 87 D CB 0.491 41.294 40.800 0.005 0.000 1.107 87 D HN 0.274 nan 8.370 nan 0.000 0.471 88 I N 0.841 121.347 120.570 -0.108 0.000 3.646 88 I HA 0.021 4.190 4.170 -0.001 0.000 0.301 88 I C 0.963 176.893 176.117 -0.311 0.000 1.276 88 I CA -0.143 61.031 61.300 -0.211 0.000 1.254 88 I CB -0.365 37.447 38.000 -0.314 0.000 1.020 88 I HN 0.193 nan 8.210 nan 0.000 0.473 89 T N 2.004 116.324 114.554 -0.390 0.000 2.635 89 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 89 T C 2.181 176.711 174.700 -0.284 0.000 1.040 89 T CA 2.192 63.986 62.100 -0.509 0.000 1.156 89 T CB -0.285 68.332 68.868 -0.417 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.430 90 A N 1.185 123.899 122.820 -0.177 0.000 1.902 90 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 90 A C 2.650 180.165 177.584 -0.115 0.000 1.181 90 A CA 2.071 54.039 52.037 -0.115 0.000 0.623 90 A CB -0.952 18.005 19.000 -0.071 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.564 115.064 115.700 -0.120 0.000 2.356 91 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 91 S C 1.905 176.405 174.600 -0.166 0.000 1.032 91 S CA 1.442 59.582 58.200 -0.100 0.000 1.005 91 S CB -0.466 62.684 63.200 -0.083 0.000 0.867 91 S HN 0.333 nan 8.310 nan 0.000 0.449 92 V N 2.935 122.696 119.914 -0.255 0.000 2.343 92 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 92 V C 2.096 177.980 176.094 -0.349 0.000 1.051 92 V CA 1.468 63.552 62.300 -0.359 0.000 1.036 92 V CB -0.608 30.984 31.823 -0.386 0.000 0.654 92 V HN 0.475 nan 8.190 nan 0.000 0.451 93 N N -1.008 117.538 118.700 -0.257 0.000 2.331 93 N HA -0.134 4.606 4.740 -0.001 0.000 0.180 93 N C 1.804 177.216 175.510 -0.162 0.000 1.019 93 N CA 1.533 54.455 53.050 -0.214 0.000 0.881 93 N CB -0.306 38.097 38.487 -0.141 0.000 0.972 93 N HN 0.555 nan 8.380 nan 0.000 0.435 94 c N 0.955 119.479 118.600 -0.127 0.000 2.475 94 c HA 0.218 4.788 4.570 -0.001 0.000 0.279 94 c C 2.814 176.819 174.090 -0.142 0.000 1.322 94 c CA 0.802 57.081 56.329 -0.083 0.000 1.734 94 c CB -1.044 41.448 42.510 -0.030 0.000 2.005 94 c HN 0.433 nan 8.230 nan 0.000 0.495 95 A N 0.656 123.395 122.820 -0.134 0.000 1.940 95 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 95 A C 2.189 179.736 177.584 -0.060 0.000 1.176 95 A CA 1.861 53.883 52.037 -0.026 0.000 0.631 95 A CB -0.582 18.328 19.000 -0.149 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.339 119.917 120.400 -0.240 0.000 2.063 96 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 96 K C 2.492 179.133 176.600 0.069 0.000 1.048 96 K CA 1.893 58.045 56.287 -0.225 0.000 0.928 96 K CB -0.278 31.884 32.500 -0.564 0.000 0.713 96 K HN 0.491 nan 8.250 nan 0.000 0.442 97 K N 1.357 121.748 120.400 -0.014 0.000 2.155 97 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 97 K C 1.844 178.410 176.600 -0.056 0.000 1.052 97 K CA 1.317 57.626 56.287 0.036 0.000 0.948 97 K CB -0.771 31.767 32.500 0.063 0.000 0.728 97 K HN 0.135 nan 8.250 nan 0.000 0.448 98 I N 1.336 121.721 120.570 -0.308 0.000 2.163 98 I HA -0.197 3.972 4.170 -0.001 0.000 0.240 98 I C 2.444 178.446 176.117 -0.191 0.000 1.081 98 I CA 1.546 62.457 61.300 -0.647 0.000 1.353 98 I CB -0.215 37.200 38.000 -0.975 0.000 1.054 98 I HN 0.244 nan 8.210 nan 0.000 0.407 99 V N -2.802 117.151 119.914 0.065 0.000 3.241 99 V HA -0.063 4.057 4.120 -0.001 0.000 0.269 99 V C 1.931 178.134 176.094 0.182 0.000 1.151 99 V CA 1.446 63.822 62.300 0.127 0.000 1.158 99 V CB -0.475 31.463 31.823 0.192 0.000 0.764 99 V HN 0.253 nan 8.190 nan 0.000 0.508 100 S N 0.500 116.303 115.700 0.171 0.000 2.478 100 S HA -0.004 4.465 4.470 -0.001 0.000 0.222 100 S C 1.383 176.055 174.600 0.120 0.000 1.008 100 S CA 0.879 59.177 58.200 0.163 0.000 0.928 100 S CB -0.134 63.170 63.200 0.174 0.000 0.781 100 S HN 0.655 nan 8.310 nan 0.000 0.518 101 D N 1.506 121.974 120.400 0.112 0.000 2.106 101 D HA 0.009 4.649 4.640 -0.001 0.000 0.191 101 D C 1.675 178.019 176.300 0.074 0.000 0.997 101 D CA 1.885 55.951 54.000 0.110 0.000 0.834 101 D CB -0.127 40.763 40.800 0.150 0.000 0.956 101 D HN 0.517 nan 8.370 nan 0.000 0.448 102 G N -3.055 105.784 108.800 0.065 0.000 3.288 102 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.219 102 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.219 102 G C 0.751 175.678 174.900 0.044 0.000 0.944 102 G CA 0.485 45.617 45.100 0.055 0.000 0.854 102 G HN 0.452 nan 8.290 nan 0.000 0.632 103 N N 0.671 119.386 118.700 0.026 0.000 2.280 103 N HA 0.528 5.267 4.740 -0.001 0.000 0.192 103 N C 2.115 177.632 175.510 0.011 0.000 1.109 103 N CA 1.309 54.365 53.050 0.010 0.000 0.855 103 N CB -0.049 38.422 38.487 -0.028 0.000 0.974 103 N HN 2.017 nan 8.380 nan 0.000 0.482 104 G N 0.307 109.123 108.800 0.026 0.000 2.566 104 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.280 104 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.280 104 G C 0.882 175.620 174.900 -0.271 0.000 1.225 104 G CA 0.666 45.751 45.100 -0.025 0.000 0.966 104 G HN 0.475 nan 8.290 nan 0.000 0.560 105 M N 1.589 120.835 119.600 -0.591 0.000 2.561 105 M HA 0.091 4.571 4.480 -0.001 0.000 0.238 105 M C 1.915 178.024 176.300 -0.318 0.000 1.131 105 M CA 0.176 55.028 55.300 -0.746 0.000 1.046 105 M CB -0.218 31.212 32.600 -1.951 0.000 1.532 105 M HN 0.465 nan 8.290 nan 0.000 0.497 106 N N 1.159 119.838 118.700 -0.035 0.000 2.443 106 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 106 N C 1.640 177.220 175.510 0.116 0.000 1.037 106 N CA 1.061 54.246 53.050 0.226 0.000 0.896 106 N CB 0.003 38.593 38.487 0.172 0.000 0.959 106 N HN 0.362 nan 8.380 nan 0.000 0.442 107 A N 0.311 123.103 122.820 -0.046 0.000 2.070 107 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 107 A C 0.708 178.120 177.584 -0.288 0.000 1.159 107 A CA 0.533 52.419 52.037 -0.250 0.000 0.656 107 A CB -0.275 18.390 19.000 -0.559 0.000 0.800 107 A HN 0.302 nan 8.150 nan 0.000 0.453 108 W N 0.683 121.974 121.300 -0.015 0.000 2.367 108 W HA 0.360 5.019 4.660 -0.001 0.000 0.329 108 W C 0.674 177.280 176.519 0.144 0.000 1.066 108 W CA -0.747 56.630 57.345 0.053 0.000 1.435 108 W CB 0.833 30.301 29.460 0.013 0.000 1.296 108 W HN 0.045 nan 8.180 nan 0.000 0.401 109 V N 3.514 123.561 119.914 0.222 0.000 2.324 109 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 109 V C 2.255 178.443 176.094 0.156 0.000 1.060 109 V CA 2.614 65.010 62.300 0.160 0.000 1.042 109 V CB -1.163 30.717 31.823 0.095 0.000 0.650 109 V HN 0.656 nan 8.190 nan 0.000 0.450 110 A N -0.961 121.977 122.820 0.197 0.000 1.929 110 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 110 A C 1.936 179.575 177.584 0.092 0.000 1.176 110 A CA 1.549 53.663 52.037 0.128 0.000 0.628 110 A CB -0.817 18.294 19.000 0.185 0.000 0.816 110 A HN 0.734 nan 8.150 nan 0.000 0.444 111 W N 1.833 123.158 121.300 0.042 0.000 2.355 111 W HA -0.279 4.380 4.660 -0.001 0.000 0.309 111 W C 2.480 178.967 176.519 -0.053 0.000 1.206 111 W CA 2.425 59.752 57.345 -0.029 0.000 1.284 111 W CB -0.170 29.267 29.460 -0.037 0.000 1.145 111 W HN 0.406 nan 8.180 nan 0.000 0.502 112 R N 0.194 120.760 120.500 0.111 0.000 2.127 112 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 112 R C 1.535 177.670 176.300 -0.275 0.000 1.134 112 R CA 1.997 58.010 56.100 -0.145 0.000 0.975 112 R CB -1.054 29.328 30.300 0.136 0.000 0.865 112 R HN 0.205 nan 8.270 nan 0.000 0.447 113 N N -0.417 118.162 118.700 -0.202 0.000 2.405 113 N HA 0.044 4.783 4.740 -0.001 0.000 0.175 113 N C 1.092 176.407 175.510 -0.325 0.000 1.051 113 N CA 0.424 53.345 53.050 -0.215 0.000 0.899 113 N CB 0.393 38.800 38.487 -0.132 0.000 1.000 113 N HN 0.255 nan 8.380 nan 0.000 0.451 114 R N -0.546 119.678 120.500 -0.460 0.000 2.310 114 R HA 0.292 4.631 4.340 -0.001 0.000 0.199 114 R C 1.750 177.716 176.300 -0.557 0.000 0.891 114 R CA 0.188 55.886 56.100 -0.670 0.000 1.060 114 R CB -0.401 29.073 30.300 -1.377 0.000 1.188 114 R HN 0.160 nan 8.270 nan 0.000 0.607 115 c N 0.640 118.890 118.600 -0.583 0.000 2.520 115 c HA 0.128 4.698 4.570 -0.001 0.000 0.291 115 c C 1.266 174.977 174.090 -0.632 0.000 1.364 115 c CA -0.402 55.620 56.329 -0.513 0.000 1.781 115 c CB 0.069 42.242 42.510 -0.562 0.000 2.171 115 c HN 0.232 nan 8.230 nan 0.000 0.516 116 K N 1.097 120.815 120.400 -1.136 0.000 2.504 116 K HA 0.311 4.630 4.320 -0.001 0.000 0.278 116 K C 1.037 177.403 176.600 -0.390 0.000 1.025 116 K CA 1.178 56.931 56.287 -0.890 0.000 1.093 116 K CB -0.690 31.219 32.500 -0.986 0.000 0.873 116 K HN 1.509 nan 8.250 nan 0.000 0.483 117 G N 2.034 110.708 108.800 -0.210 0.000 2.136 117 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.242 117 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.242 117 G C 0.201 175.054 174.900 -0.078 0.000 0.989 117 G CA 0.825 45.858 45.100 -0.113 0.000 0.682 117 G HN 1.508 nan 8.290 nan 0.000 0.522 118 T N -4.235 110.282 114.554 -0.062 0.000 2.887 118 T HA 0.681 5.030 4.350 -0.001 0.000 0.292 118 T C -0.150 174.578 174.700 0.047 0.000 1.087 118 T CA 0.690 62.786 62.100 -0.007 0.000 1.009 118 T CB 1.763 70.637 68.868 0.010 0.000 1.203 118 T HN 1.184 nan 8.240 nan 0.000 0.518 119 D N 1.226 121.658 120.400 0.055 0.000 2.498 119 D HA 0.406 5.045 4.640 -0.001 0.000 0.229 119 D C 1.659 178.040 176.300 0.136 0.000 1.188 119 D CA -0.042 53.999 54.000 0.068 0.000 1.028 119 D CB -0.394 nan 40.800 nan 0.000 1.087 119 D HN 0.938 nan 8.370 nan 0.000 0.510 120 V N -2.315 117.729 119.914 0.216 0.000 3.141 120 V HA 0.063 4.183 4.120 -0.001 0.000 0.265 120 V C 2.572 178.878 176.094 0.354 0.000 1.126 120 V CA 1.877 64.424 62.300 0.412 0.000 1.141 120 V CB -1.048 30.976 31.823 0.335 0.000 0.743 120 V HN 0.688 nan 8.190 nan 0.000 0.492 121 Q N 0.885 120.799 119.800 0.189 0.000 2.291 121 Q HA 0.053 4.393 4.340 -0.001 0.000 0.206 121 Q C 2.324 178.385 176.000 0.101 0.000 0.976 121 Q CA 2.114 58.002 55.803 0.140 0.000 0.875 121 Q CB -1.047 27.743 28.738 0.086 0.000 0.927 121 Q HN 1.034 nan 8.270 nan 0.000 0.450 122 A N -0.545 122.291 122.820 0.026 0.000 2.019 122 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 122 A C 1.919 179.416 177.584 -0.145 0.000 1.164 122 A CA 1.195 53.163 52.037 -0.114 0.000 0.644 122 A CB -0.794 18.056 19.000 -0.250 0.000 0.805 122 A HN 0.839 nan 8.150 nan 0.000 0.449 123 W N 0.249 121.599 121.300 0.083 0.000 2.525 123 W HA 0.033 4.692 4.660 -0.002 0.000 0.259 123 W C 1.597 178.163 176.519 0.078 0.000 1.253 123 W CA 0.925 58.330 57.345 0.099 0.000 1.262 123 W CB -0.153 29.387 29.460 0.134 0.000 1.122 123 W HN 0.497 nan 8.180 nan 0.000 0.607 124 I N -2.607 118.103 120.570 0.232 0.000 3.974 124 I HA 0.459 4.628 4.170 -0.001 0.000 0.334 124 I C 1.151 177.320 176.117 0.086 0.000 1.437 124 I CA -0.596 60.797 61.300 0.155 0.000 1.113 124 I CB -1.063 37.025 38.000 0.146 0.000 1.063 124 I HN -0.220 nan 8.210 nan 0.000 0.400 125 R N 1.627 122.160 120.500 0.055 0.000 2.438 125 R HA 0.553 4.892 4.340 -0.001 0.000 0.287 125 R C 1.218 177.528 176.300 0.016 0.000 1.077 125 R CA 0.254 56.366 56.100 0.020 0.000 1.034 125 R CB -0.527 nan 30.300 nan 0.000 0.993 125 R HN 0.892 nan 8.270 nan 0.000 0.459 126 G N -0.210 108.598 108.800 0.014 0.000 2.159 126 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.256 126 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.256 126 G C 0.323 175.234 174.900 0.018 0.000 0.977 126 G CA 0.358 45.464 45.100 0.011 0.000 0.652 126 G HN 1.033 nan 8.290 nan 0.000 0.531 127 c N 0.070 118.686 118.600 0.027 0.000 2.365 127 c HA 0.798 5.367 4.570 -0.001 0.000 0.351 127 c C 1.370 175.473 174.090 0.023 0.000 1.240 127 c CA 0.303 56.649 56.329 0.028 0.000 2.062 127 c CB 0.778 43.313 42.510 0.041 0.000 2.387 127 c HN 0.902 nan 8.230 nan 0.000 0.537 128 R N 2.923 123.434 120.500 0.018 0.000 4.680 128 R HA 0.469 4.808 4.340 -0.001 0.000 0.222 128 R C -0.090 176.220 176.300 0.016 0.000 1.803 128 R CA 0.112 56.221 56.100 0.015 0.000 1.560 128 R CB -0.992 nan 30.300 nan 0.000 1.412 128 R HN 0.783 nan 8.270 nan 0.000 0.815 129 L N 0.000 121.236 121.223 0.021 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.077 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502