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 1heq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS 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 0.000 176.529 176.600 -0.118 0.000 0.988 1 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 1 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 2 V N 5.714 125.574 119.914 -0.090 0.000 2.334 2 V HA 0.369 4.481 4.120 -0.012 0.000 0.267 2 V C -0.078 176.019 176.094 0.006 0.000 1.040 2 V CA -0.386 61.941 62.300 0.044 0.000 0.866 2 V CB -0.230 31.638 31.823 0.075 0.000 1.019 2 V HN 0.534 nan 8.190 nan 0.000 0.468 3 F N 2.502 122.475 119.950 0.039 0.000 2.440 3 F HA 0.542 5.071 4.527 0.002 0.000 0.323 3 F C 1.335 177.072 175.800 -0.104 0.000 1.192 3 F CA 0.437 58.398 58.000 -0.065 0.000 1.252 3 F CB 0.527 39.423 39.000 -0.173 0.000 1.214 3 F HN 0.516 nan 8.300 nan 0.000 0.578 4 G N 0.669 109.509 108.800 0.067 0.000 2.448 4 G HA2 0.266 4.219 3.960 -0.012 0.000 0.285 4 G HA3 0.266 4.219 3.960 -0.012 0.000 0.285 4 G C 0.671 175.423 174.900 -0.246 0.000 1.176 4 G CA -0.611 44.474 45.100 -0.025 0.000 0.852 4 G HN 0.741 nan 8.290 nan 0.000 0.530 5 R N 0.304 120.665 120.500 -0.232 0.000 2.080 5 R HA -0.137 4.196 4.340 -0.012 0.000 0.236 5 R C 2.276 178.461 176.300 -0.191 0.000 1.137 5 R CA 2.221 58.128 56.100 -0.321 0.000 0.943 5 R CB -0.566 29.790 30.300 0.094 0.000 0.846 5 R HN 0.560 nan 8.270 nan 0.000 0.431 6 c N 0.403 118.964 118.600 -0.066 0.000 2.450 6 c HA 0.003 4.566 4.570 -0.012 0.000 0.279 6 c C 2.496 176.564 174.090 -0.038 0.000 1.335 6 c CA 0.496 56.807 56.329 -0.030 0.000 1.749 6 c CB -0.712 41.799 42.510 0.001 0.000 1.963 6 c HN 0.647 nan 8.230 nan 0.000 0.501 7 E N 0.845 121.028 120.200 -0.028 0.000 2.051 7 E HA -0.245 4.098 4.350 -0.012 0.000 0.192 7 E C 2.059 178.666 176.600 0.012 0.000 0.991 7 E CA 1.169 57.587 56.400 0.031 0.000 0.799 7 E CB -0.181 29.573 29.700 0.090 0.000 0.748 7 E HN 0.508 nan 8.360 nan 0.000 0.449 8 L N 0.939 122.092 121.223 -0.116 0.000 2.017 8 L HA -0.086 4.246 4.340 -0.012 0.000 0.208 8 L C 2.326 179.054 176.870 -0.237 0.000 1.073 8 L CA 2.183 56.816 54.840 -0.344 0.000 0.745 8 L CB -0.793 40.889 42.059 -0.629 0.000 0.894 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 A N -0.282 122.443 122.820 -0.159 0.000 1.892 9 A HA -0.237 4.076 4.320 -0.012 0.000 0.218 9 A C 2.467 180.024 177.584 -0.046 0.000 1.188 9 A CA 2.339 54.336 52.037 -0.067 0.000 0.631 9 A CB -1.344 17.650 19.000 -0.010 0.000 0.822 9 A HN 0.608 nan 8.150 nan 0.000 0.447 10 A N -0.502 122.298 122.820 -0.033 0.000 1.902 10 A HA 0.176 4.489 4.320 -0.012 0.000 0.217 10 A C 2.494 180.074 177.584 -0.006 0.000 1.181 10 A CA 2.148 54.178 52.037 -0.012 0.000 0.623 10 A CB -0.950 18.052 19.000 0.002 0.000 0.818 10 A HN 1.116 nan 8.150 nan 0.000 0.443 11 A N -0.780 122.034 122.820 -0.011 0.000 1.929 11 A HA -0.012 4.301 4.320 -0.012 0.000 0.216 11 A C 2.219 179.836 177.584 0.055 0.000 1.176 11 A CA 1.598 53.663 52.037 0.046 0.000 0.628 11 A CB -0.474 18.531 19.000 0.008 0.000 0.816 11 A HN 0.517 nan 8.150 nan 0.000 0.444 12 M N -0.897 118.647 119.600 -0.094 0.000 2.229 12 M HA -0.099 4.374 4.480 -0.012 0.000 0.264 12 M C 2.213 178.456 176.300 -0.096 0.000 1.063 12 M CA 1.722 56.930 55.300 -0.153 0.000 1.114 12 M CB -0.215 32.251 32.600 -0.224 0.000 1.387 12 M HN 0.447 nan 8.290 nan 0.000 0.420 13 K N 0.651 121.020 120.400 -0.052 0.000 2.026 13 K HA -0.190 4.123 4.320 -0.012 0.000 0.208 13 K C 2.119 178.696 176.600 -0.039 0.000 1.048 13 K CA 1.436 57.703 56.287 -0.034 0.000 0.929 13 K CB -0.079 32.415 32.500 -0.010 0.000 0.713 13 K HN 0.131 nan 8.250 nan 0.000 0.439 14 R N -0.383 120.095 120.500 -0.037 0.000 2.127 14 R HA -0.148 4.185 4.340 -0.012 0.000 0.238 14 R C 1.097 177.286 176.300 -0.185 0.000 1.134 14 R CA 1.749 57.792 56.100 -0.096 0.000 0.975 14 R CB -0.133 30.109 30.300 -0.096 0.000 0.865 14 R HN 0.365 nan 8.270 nan 0.000 0.447 15 H N -1.552 117.445 119.070 -0.122 0.000 2.536 15 H HA 0.222 4.769 4.556 -0.013 0.000 0.276 15 H C 0.752 175.970 175.328 -0.183 0.000 1.019 15 H CA 0.713 56.669 56.048 -0.153 0.000 1.159 15 H CB 0.868 30.514 29.762 -0.193 0.000 1.373 15 H HN 0.511 nan 8.280 nan 0.000 0.584 16 G N 0.484 109.240 108.800 -0.073 0.000 2.147 16 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.244 16 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.244 16 G C 0.931 175.767 174.900 -0.106 0.000 1.005 16 G CA 0.446 45.510 45.100 -0.060 0.000 0.713 16 G HN 0.462 nan 8.290 nan 0.000 0.515 17 L N -0.219 120.862 121.223 -0.238 0.000 2.418 17 L HA 0.148 4.480 4.340 -0.012 0.000 0.218 17 L C 1.356 178.149 176.870 -0.130 0.000 1.125 17 L CA 0.310 54.885 54.840 -0.442 0.000 0.835 17 L CB -0.019 41.499 42.059 -0.902 0.000 0.953 17 L HN 0.272 nan 8.230 nan 0.000 0.454 18 D N 0.974 121.376 120.400 0.004 0.000 2.434 18 D HA -0.079 4.554 4.640 -0.012 0.000 0.252 18 D C 0.651 177.065 176.300 0.190 0.000 1.185 18 D CA 0.521 54.602 54.000 0.136 0.000 0.886 18 D CB 0.271 41.126 40.800 0.091 0.000 1.148 18 D HN 0.058 nan 8.370 nan 0.000 0.483 19 N N 2.160 121.021 118.700 0.268 0.000 2.828 19 N HA -0.316 4.416 4.740 -0.012 0.000 0.248 19 N C -0.620 175.027 175.510 0.228 0.000 1.044 19 N CA 0.421 53.597 53.050 0.210 0.000 0.851 19 N CB -1.798 36.756 38.487 0.111 0.000 1.136 19 N HN 0.564 nan 8.380 nan 0.000 0.572 20 Y N 2.634 123.070 120.300 0.226 0.000 2.677 20 Y HA 0.001 4.545 4.550 -0.011 0.000 0.335 20 Y C 1.250 177.345 175.900 0.324 0.000 1.162 20 Y CA 0.562 58.778 58.100 0.194 0.000 1.483 20 Y CB 0.366 38.864 38.460 0.065 0.000 1.209 20 Y HN 0.032 nan 8.280 nan 0.000 0.528 21 R N 3.643 124.005 120.500 -0.229 0.000 3.875 21 R HA -0.202 4.131 4.340 -0.012 0.000 0.321 21 R C 1.005 177.314 176.300 0.014 0.000 1.196 21 R CA 0.982 57.050 56.100 -0.054 0.000 0.868 21 R CB -2.255 28.146 30.300 0.169 0.000 1.333 21 R HN 1.472 nan 8.270 nan 0.000 0.522 22 G N -1.454 107.340 108.800 -0.010 0.000 2.176 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.253 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.253 22 G C -0.186 174.603 174.900 -0.186 0.000 0.979 22 G CA 0.414 45.444 45.100 -0.116 0.000 0.641 22 G HN 0.349 nan 8.290 nan 0.000 0.530 23 Y N 2.371 122.730 120.300 0.097 0.000 2.383 23 Y HA 0.518 5.061 4.550 -0.012 0.000 0.344 23 Y C 1.245 177.246 175.900 0.168 0.000 0.986 23 Y CA -0.158 57.961 58.100 0.033 0.000 1.175 23 Y CB 1.168 39.485 38.460 -0.238 0.000 1.152 23 Y HN 0.368 nan 8.280 nan 0.000 0.511 24 S N 2.778 118.607 115.700 0.214 0.000 2.579 24 S HA -0.015 4.448 4.470 -0.012 0.000 0.275 24 S C 1.180 175.963 174.600 0.306 0.000 1.345 24 S CA -0.765 57.570 58.200 0.226 0.000 1.031 24 S CB 0.767 64.061 63.200 0.156 0.000 0.892 24 S HN 0.781 nan 8.310 nan 0.000 0.529 25 L N 3.244 124.645 121.223 0.297 0.000 2.089 25 L HA -0.003 4.330 4.340 -0.012 0.000 0.213 25 L C 2.417 179.449 176.870 0.270 0.000 1.079 25 L CA 2.527 57.551 54.840 0.307 0.000 0.758 25 L CB -1.434 40.731 42.059 0.178 0.000 0.891 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.360 107.580 108.800 0.233 0.000 2.443 26 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.219 26 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.219 26 G C 1.473 176.496 174.900 0.205 0.000 1.131 26 G CA 0.662 45.917 45.100 0.259 0.000 0.775 26 G HN 0.470 nan 8.290 nan 0.000 0.547 27 N N 0.207 118.997 118.700 0.149 0.000 2.142 27 N HA -0.109 4.624 4.740 -0.012 0.000 0.186 27 N C 1.974 177.372 175.510 -0.186 0.000 1.023 27 N CA 1.119 54.203 53.050 0.057 0.000 0.852 27 N CB -0.266 38.192 38.487 -0.049 0.000 0.998 27 N HN 0.576 nan 8.380 nan 0.000 0.424 28 W N 1.178 122.421 121.300 -0.095 0.000 2.381 28 W HA -0.048 4.605 4.660 -0.012 0.000 0.301 28 W C 2.345 178.735 176.519 -0.216 0.000 1.205 28 W CA 0.117 57.316 57.345 -0.243 0.000 1.285 28 W CB -0.639 28.690 29.460 -0.219 0.000 1.133 28 W HN -0.186 nan 8.180 nan 0.000 0.521 29 V N -0.536 119.431 119.914 0.088 0.000 2.453 29 V HA -0.308 3.805 4.120 -0.012 0.000 0.247 29 V C 2.167 178.126 176.094 -0.224 0.000 1.048 29 V CA 1.653 63.966 62.300 0.022 0.000 1.049 29 V CB -1.081 30.807 31.823 0.107 0.000 0.672 29 V HN 0.428 nan 8.190 nan 0.000 0.457 30 c N 0.571 118.903 118.600 -0.448 0.000 2.432 30 c HA -0.131 4.432 4.570 -0.012 0.000 0.277 30 c C 3.102 176.891 174.090 -0.502 0.000 1.249 30 c CA 1.007 56.785 56.329 -0.919 0.000 1.725 30 c CB -1.187 40.981 42.510 -0.570 0.000 2.028 30 c HN 0.576 nan 8.230 nan 0.000 0.477 31 A N 0.329 123.027 122.820 -0.203 0.000 1.908 31 A HA 0.073 4.386 4.320 -0.012 0.000 0.218 31 A C 2.473 179.930 177.584 -0.212 0.000 1.181 31 A CA 2.324 54.275 52.037 -0.144 0.000 0.627 31 A CB -1.162 17.655 19.000 -0.305 0.000 0.818 31 A HN 0.886 nan 8.150 nan 0.000 0.445 32 A N -0.171 122.523 122.820 -0.210 0.000 1.930 32 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 32 A C 2.047 179.445 177.584 -0.310 0.000 1.175 32 A CA 2.286 54.250 52.037 -0.123 0.000 0.627 32 A CB -0.394 18.638 19.000 0.053 0.000 0.815 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 K N -0.546 119.462 120.400 -0.653 0.000 2.002 33 K HA -0.111 4.202 4.320 -0.012 0.000 0.209 33 K C 1.292 177.377 176.600 -0.858 0.000 1.048 33 K CA 1.967 57.470 56.287 -1.306 0.000 0.930 33 K CB -0.593 30.863 32.500 -1.741 0.000 0.714 33 K HN 0.348 nan 8.250 nan 0.000 0.438 34 F N 1.177 120.908 119.950 -0.366 0.000 2.512 34 F HA 0.110 4.631 4.527 -0.010 0.000 0.296 34 F C 2.100 177.826 175.800 -0.124 0.000 1.110 34 F CA 0.564 58.439 58.000 -0.209 0.000 1.446 34 F CB -0.096 38.809 39.000 -0.159 0.000 1.092 34 F HN 0.092 nan 8.300 nan 0.000 0.554 35 E N -0.198 120.009 120.200 0.011 0.000 2.076 35 E HA -0.066 4.277 4.350 -0.012 0.000 0.190 35 E C 1.921 178.535 176.600 0.025 0.000 0.979 35 E CA 1.619 58.051 56.400 0.054 0.000 0.807 35 E CB -0.243 29.498 29.700 0.068 0.000 0.761 35 E HN 0.400 nan 8.360 nan 0.000 0.454 36 S N -0.880 114.800 115.700 -0.032 0.000 2.787 36 S HA 0.112 4.575 4.470 -0.012 0.000 0.255 36 S C 0.421 174.988 174.600 -0.055 0.000 1.051 36 S CA 0.144 58.338 58.200 -0.011 0.000 1.124 36 S CB 0.237 63.459 63.200 0.036 0.000 1.104 36 S HN 0.069 nan 8.310 nan 0.000 0.623 37 N N 1.096 119.676 118.700 -0.200 0.000 2.725 37 N HA -0.222 4.511 4.740 -0.012 0.000 0.249 37 N C -0.371 175.025 175.510 -0.189 0.000 1.103 37 N CA 0.961 53.830 53.050 -0.302 0.000 0.707 37 N CB -2.282 36.128 38.487 -0.128 0.000 1.043 37 N HN 0.588 nan 8.380 nan 0.000 0.553 38 F N -3.998 115.939 119.950 -0.022 0.000 2.840 38 F HA -0.265 4.255 4.527 -0.012 0.000 0.310 38 F C 0.779 176.665 175.800 0.144 0.000 0.688 38 F CA 0.690 58.715 58.000 0.042 0.000 1.286 38 F CB -2.105 36.942 39.000 0.078 0.000 1.612 38 F HN 0.387 nan 8.300 nan 0.000 0.335 39 N N 0.835 119.677 118.700 0.238 0.000 2.426 39 N HA 0.329 5.062 4.740 -0.012 0.000 0.257 39 N C 1.026 176.646 175.510 0.183 0.000 1.002 39 N CA 0.595 53.759 53.050 0.190 0.000 0.942 39 N CB 1.323 39.875 38.487 0.108 0.000 1.112 39 N HN 0.126 nan 8.380 nan 0.000 0.499 40 S N 2.957 118.793 115.700 0.227 0.000 2.442 40 S HA -0.140 4.323 4.470 -0.012 0.000 0.236 40 S C 1.030 175.712 174.600 0.138 0.000 1.007 40 S CA 0.954 59.275 58.200 0.201 0.000 0.965 40 S CB -0.146 63.201 63.200 0.245 0.000 0.773 40 S HN 0.719 nan 8.310 nan 0.000 0.504 41 Q N 0.885 120.751 119.800 0.111 0.000 2.360 41 Q HA 0.410 4.743 4.340 -0.012 0.000 0.202 41 Q C 0.599 176.649 176.000 0.083 0.000 0.915 41 Q CA 0.131 55.990 55.803 0.093 0.000 0.943 41 Q CB 0.079 28.858 28.738 0.068 0.000 1.064 41 Q HN 0.719 nan 8.270 nan 0.000 0.511 42 A N 1.929 124.797 122.820 0.079 0.000 2.546 42 A HA 0.221 4.534 4.320 -0.012 0.000 0.243 42 A C 0.429 178.024 177.584 0.018 0.000 1.063 42 A CA 0.422 52.488 52.037 0.048 0.000 0.757 42 A CB 0.038 19.067 19.000 0.048 0.000 0.991 42 A HN 0.238 nan 8.150 nan 0.000 0.503 43 T N 0.501 115.031 114.554 -0.039 0.000 2.909 43 T HA 0.727 5.070 4.350 -0.012 0.000 0.299 43 T C -0.985 173.638 174.700 -0.128 0.000 1.073 43 T CA -1.086 60.915 62.100 -0.165 0.000 0.999 43 T CB 1.617 70.353 68.868 -0.220 0.000 1.098 43 T HN 0.586 nan 8.240 nan 0.000 0.477 44 N N 0.981 119.577 118.700 -0.172 0.000 2.455 44 N HA 0.344 5.077 4.740 -0.012 0.000 0.285 44 N C -1.302 174.139 175.510 -0.115 0.000 1.080 44 N CA -0.699 52.292 53.050 -0.099 0.000 0.932 44 N CB 3.015 41.476 38.487 -0.044 0.000 1.610 44 N HN 0.689 nan 8.380 nan 0.000 0.493 45 R N 1.198 121.650 120.500 -0.080 0.000 2.459 45 R HA 0.381 4.714 4.340 -0.012 0.000 0.281 45 R C -0.518 175.765 176.300 -0.028 0.000 1.050 45 R CA -0.111 55.953 56.100 -0.060 0.000 1.055 45 R CB 0.533 30.808 30.300 -0.042 0.000 1.045 45 R HN 0.562 nan 8.270 nan 0.000 0.495 46 N N -0.395 118.296 118.700 -0.015 0.000 2.483 46 N HA 0.195 4.928 4.740 -0.012 0.000 0.285 46 N C 0.391 175.901 175.510 -0.000 0.000 1.210 46 N CA -0.391 52.659 53.050 0.001 0.000 0.931 46 N CB 1.498 39.996 38.487 0.018 0.000 1.220 46 N HN 0.729 nan 8.380 nan 0.000 0.542 47 T N -2.729 111.828 114.554 0.005 0.000 2.833 47 T HA -0.214 4.129 4.350 -0.012 0.000 0.269 47 T C 1.072 175.772 174.700 -0.001 0.000 1.054 47 T CA 1.464 63.566 62.100 0.003 0.000 1.135 47 T CB -0.497 68.375 68.868 0.007 0.000 0.869 47 T HN 0.704 nan 8.240 nan 0.000 0.466 48 D N 1.290 121.690 120.400 0.000 0.000 2.378 48 D HA 0.193 4.826 4.640 -0.012 0.000 0.227 48 D C 1.676 177.964 176.300 -0.021 0.000 1.012 48 D CA 0.707 54.702 54.000 -0.010 0.000 0.905 48 D CB -0.891 39.903 40.800 -0.010 0.000 0.895 48 D HN 0.681 nan 8.370 nan 0.000 0.532 49 G N -0.247 108.544 108.800 -0.015 0.000 2.175 49 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.244 49 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.244 49 G C 0.439 175.329 174.900 -0.016 0.000 0.982 49 G CA 0.424 45.513 45.100 -0.017 0.000 0.641 49 G HN 0.827 nan 8.290 nan 0.000 0.527 50 S N -0.581 115.109 115.700 -0.017 0.000 2.681 50 S HA 0.825 5.288 4.470 -0.012 0.000 0.270 50 S C -0.058 174.549 174.600 0.011 0.000 1.209 50 S CA 0.533 58.732 58.200 -0.002 0.000 0.988 50 S CB 2.204 65.390 63.200 -0.023 0.000 1.006 50 S HN 0.729 nan 8.310 nan 0.000 0.558 51 T N 1.135 115.715 114.554 0.043 0.000 2.909 51 T HA 0.497 4.839 4.350 -0.012 0.000 0.299 51 T C -1.767 172.886 174.700 -0.078 0.000 1.073 51 T CA -0.727 61.314 62.100 -0.099 0.000 0.999 51 T CB 1.512 70.225 68.868 -0.259 0.000 1.098 51 T HN 0.620 nan 8.240 nan 0.000 0.477 52 D N 1.282 121.572 120.400 -0.183 0.000 2.168 52 D HA 0.502 5.135 4.640 -0.012 0.000 0.246 52 D C -0.985 175.205 176.300 -0.183 0.000 1.050 52 D CA -0.016 53.974 54.000 -0.018 0.000 0.857 52 D CB 1.104 41.930 40.800 0.044 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.079 120.442 120.300 0.105 0.000 2.442 53 Y HA 0.528 5.070 4.550 -0.013 0.000 0.344 53 Y C 1.002 176.957 175.900 0.091 0.000 0.976 53 Y CA -0.479 57.673 58.100 0.087 0.000 1.040 53 Y CB 2.263 40.770 38.460 0.079 0.000 1.228 53 Y HN 0.647 nan 8.280 nan 0.000 0.451 54 G N 1.482 110.411 108.800 0.214 0.000 2.681 54 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.220 54 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.220 54 G C 0.711 175.683 174.900 0.120 0.000 1.353 54 G CA -0.162 45.033 45.100 0.158 0.000 0.872 54 G HN 1.127 nan 8.290 nan 0.000 0.557 55 I N -2.050 118.575 120.570 0.091 0.000 2.361 55 I HA 0.122 4.285 4.170 -0.012 0.000 0.251 55 I C 2.044 178.181 176.117 0.033 0.000 1.133 55 I CA 1.807 63.142 61.300 0.058 0.000 1.413 55 I CB -0.298 37.702 38.000 -0.001 0.000 1.073 55 I HN 0.313 nan 8.210 nan 0.000 0.424 56 L N 0.664 121.924 121.223 0.062 0.000 2.808 56 L HA 0.251 4.583 4.340 -0.012 0.000 0.246 56 L C 0.112 177.171 176.870 0.315 0.000 1.153 56 L CA -0.141 54.756 54.840 0.095 0.000 0.956 56 L CB -0.040 42.033 42.059 0.024 0.000 1.270 56 L HN 0.241 nan 8.230 nan 0.000 0.528 57 Q N 1.069 121.009 119.800 0.234 0.000 2.453 57 Q HA -0.180 4.153 4.340 -0.012 0.000 0.330 57 Q C -0.157 176.011 176.000 0.280 0.000 1.417 57 Q CA 0.906 56.850 55.803 0.237 0.000 0.902 57 Q CB -1.693 27.166 28.738 0.201 0.000 1.154 57 Q HN 0.506 nan 8.270 nan 0.000 0.395 58 I N 1.191 121.935 120.570 0.289 0.000 2.533 58 I HA 0.036 4.199 4.170 -0.012 0.000 0.284 58 I C 1.331 177.660 176.117 0.354 0.000 1.109 58 I CA 0.114 61.573 61.300 0.265 0.000 1.412 58 I CB 0.448 38.570 38.000 0.203 0.000 1.396 58 I HN 0.179 nan 8.210 nan 0.000 0.543 59 N N 3.964 122.906 118.700 0.403 0.000 2.529 59 N HA 0.005 4.738 4.740 -0.012 0.000 0.278 59 N C 0.961 176.692 175.510 0.367 0.000 1.146 59 N CA -0.057 53.226 53.050 0.388 0.000 0.980 59 N CB 1.232 39.955 38.487 0.393 0.000 1.124 59 N HN 0.709 nan 8.380 nan 0.000 0.458 60 S N 3.115 118.969 115.700 0.256 0.000 2.527 60 S HA -0.061 4.401 4.470 -0.012 0.000 0.222 60 S C 1.721 176.273 174.600 -0.080 0.000 0.985 60 S CA 0.135 58.421 58.200 0.143 0.000 0.921 60 S CB 0.055 63.394 63.200 0.232 0.000 0.772 60 S HN 0.724 nan 8.310 nan 0.000 0.529 61 R N 0.068 120.436 120.500 -0.220 0.000 2.092 61 R HA 0.008 4.341 4.340 -0.012 0.000 0.231 61 R C 1.172 176.796 176.300 -1.126 0.000 1.119 61 R CA 1.825 57.526 56.100 -0.664 0.000 0.970 61 R CB -0.217 29.596 30.300 -0.810 0.000 0.864 61 R HN 0.619 nan 8.270 nan 0.000 0.440 62 W N -2.688 118.421 121.300 -0.318 0.000 3.063 62 W HA 0.293 4.945 4.660 -0.013 0.000 0.246 62 W C 1.409 177.544 176.519 -0.640 0.000 1.145 62 W CA -0.679 56.254 57.345 -0.686 0.000 1.510 62 W CB -0.431 28.114 29.460 -1.525 0.000 0.904 62 W HN -0.031 nan 8.180 nan 0.000 0.679 63 W N 0.554 121.975 121.300 0.203 0.000 2.630 63 W HA 0.207 4.860 4.660 -0.012 0.000 0.271 63 W C 0.847 177.396 176.519 0.051 0.000 1.244 63 W CA 0.447 57.868 57.345 0.127 0.000 1.353 63 W CB -0.203 29.334 29.460 0.129 0.000 1.080 63 W HN -0.279 nan 8.180 nan 0.000 0.594 64 c N -0.970 117.745 118.600 0.192 0.000 3.171 64 c HA 0.612 5.175 4.570 -0.012 0.000 0.308 64 c C -0.665 173.416 174.090 -0.015 0.000 1.334 64 c CA -1.435 54.935 56.329 0.069 0.000 1.473 64 c CB 0.925 43.445 42.510 0.017 0.000 1.866 64 c HN 0.155 nan 8.230 nan 0.000 0.465 65 N N 0.907 119.578 118.700 -0.049 0.000 2.426 65 N HA 0.468 5.201 4.740 -0.012 0.000 0.275 65 N C 0.146 175.598 175.510 -0.096 0.000 1.019 65 N CA -0.035 52.977 53.050 -0.062 0.000 0.941 65 N CB 1.044 39.504 38.487 -0.047 0.000 1.123 65 N HN 0.863 nan 8.380 nan 0.000 0.486 66 D N 2.075 122.432 120.400 -0.072 0.000 2.469 66 D HA 0.180 4.812 4.640 -0.012 0.000 0.213 66 D C 1.003 177.295 176.300 -0.013 0.000 1.135 66 D CA 0.230 54.196 54.000 -0.057 0.000 0.834 66 D CB -0.396 40.411 40.800 0.011 0.000 1.009 66 D HN 0.682 nan 8.370 nan 0.000 0.507 67 G N 2.042 110.829 108.800 -0.021 0.000 2.155 67 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.257 67 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.257 67 G C 0.816 175.711 174.900 -0.008 0.000 0.983 67 G CA 0.627 45.718 45.100 -0.016 0.000 0.676 67 G HN 0.676 nan 8.290 nan 0.000 0.528 68 R N -1.711 118.788 120.500 -0.001 0.000 2.527 68 R HA 0.333 4.666 4.340 -0.012 0.000 0.402 68 R C -0.204 176.090 176.300 -0.010 0.000 0.933 68 R CA 0.340 56.441 56.100 0.001 0.000 1.171 68 R CB -0.055 30.257 30.300 0.019 0.000 1.612 68 R HN 0.169 nan 8.270 nan 0.000 0.546 69 T N 3.306 117.843 114.554 -0.028 0.000 3.053 69 T HA 0.356 4.699 4.350 -0.012 0.000 0.363 69 T C -2.677 171.969 174.700 -0.090 0.000 1.239 69 T CA -1.636 60.428 62.100 -0.060 0.000 1.071 69 T CB 1.510 70.336 68.868 -0.069 0.000 1.089 69 T HN -0.008 nan 8.240 nan 0.000 0.527 70 P HA 0.271 nan 4.420 nan 0.000 0.262 70 P C 1.121 178.353 177.300 -0.113 0.000 1.199 70 P CA 0.791 63.843 63.100 -0.080 0.000 0.763 70 P CB 0.275 31.938 31.700 -0.061 0.000 0.790 71 G N 1.898 110.630 108.800 -0.113 0.000 2.176 71 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.253 71 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.253 71 G C 0.523 175.293 174.900 -0.218 0.000 0.979 71 G CA 0.146 45.158 45.100 -0.146 0.000 0.641 71 G HN 0.768 nan 8.290 nan 0.000 0.530 72 S N -0.649 114.927 115.700 -0.206 0.000 2.566 72 S HA 0.394 4.857 4.470 -0.012 0.000 0.280 72 S C 1.656 176.128 174.600 -0.213 0.000 1.343 72 S CA 0.811 58.859 58.200 -0.254 0.000 1.036 72 S CB 0.642 63.742 63.200 -0.166 0.000 0.866 72 S HN 0.473 nan 8.310 nan 0.000 0.526 73 R N 1.727 122.084 120.500 -0.237 0.000 2.254 73 R HA 0.175 4.508 4.340 -0.012 0.000 0.193 73 R C 0.252 176.504 176.300 -0.080 0.000 0.929 73 R CA 0.283 56.302 56.100 -0.135 0.000 1.038 73 R CB -0.103 30.142 30.300 -0.092 0.000 1.009 73 R HN 0.802 nan 8.270 nan 0.000 0.512 74 N N 1.071 119.725 118.700 -0.075 0.000 2.738 74 N HA -0.182 4.551 4.740 -0.012 0.000 0.249 74 N C 0.282 175.818 175.510 0.044 0.000 1.047 74 N CA 0.225 53.272 53.050 -0.005 0.000 0.707 74 N CB -1.193 37.288 38.487 -0.011 0.000 0.937 74 N HN 0.248 nan 8.380 nan 0.000 0.545 75 L N -1.449 119.806 121.223 0.053 0.000 2.187 75 L HA -0.196 4.137 4.340 -0.012 0.000 0.213 75 L C 1.937 178.947 176.870 0.233 0.000 1.100 75 L CA 1.492 56.405 54.840 0.121 0.000 0.765 75 L CB -0.261 41.812 42.059 0.022 0.000 0.904 75 L HN 0.494 nan 8.230 nan 0.000 0.437 76 c N -0.871 117.898 118.600 0.282 0.000 2.626 76 c HA 0.071 4.634 4.570 -0.012 0.000 0.266 76 c C 1.319 175.476 174.090 0.110 0.000 1.317 76 c CA -0.404 56.049 56.329 0.206 0.000 1.716 76 c CB -1.835 40.798 42.510 0.205 0.000 1.819 76 c HN 0.680 nan 8.230 nan 0.000 0.578 77 N N 1.130 119.882 118.700 0.087 0.000 2.727 77 N HA -0.196 4.537 4.740 -0.012 0.000 0.251 77 N C -0.765 174.764 175.510 0.032 0.000 1.040 77 N CA 0.641 53.719 53.050 0.047 0.000 0.712 77 N CB -0.872 37.639 38.487 0.041 0.000 0.912 77 N HN 0.753 nan 8.380 nan 0.000 0.545 78 I N -3.788 116.798 120.570 0.026 0.000 2.984 78 I HA 0.589 4.752 4.170 -0.012 0.000 0.303 78 I C -2.915 173.188 176.117 -0.023 0.000 1.381 78 I CA -2.121 59.181 61.300 0.004 0.000 0.988 78 I CB 2.061 40.066 38.000 0.008 0.000 1.307 78 I HN -0.232 nan 8.210 nan 0.000 0.460 79 P HA 0.201 nan 4.420 nan 0.000 0.276 79 P C 0.449 177.665 177.300 -0.140 0.000 1.230 79 P CA -0.305 62.745 63.100 -0.082 0.000 0.776 79 P CB 1.013 32.674 31.700 -0.064 0.000 0.888 80 c N 1.543 119.983 118.600 -0.268 0.000 2.411 80 c HA -0.144 4.419 4.570 -0.012 0.000 0.279 80 c C 2.809 176.650 174.090 -0.415 0.000 1.288 80 c CA 1.818 57.837 56.329 -0.518 0.000 1.764 80 c CB -1.895 39.857 42.510 -1.263 0.000 1.974 80 c HN 0.696 nan 8.230 nan 0.000 0.498 81 S N 1.847 117.393 115.700 -0.257 0.000 2.419 81 S HA -0.081 4.382 4.470 -0.012 0.000 0.233 81 S C 1.923 176.497 174.600 -0.043 0.000 1.016 81 S CA 1.251 59.391 58.200 -0.101 0.000 0.974 81 S CB -0.493 62.678 63.200 -0.048 0.000 0.786 81 S HN 0.650 nan 8.310 nan 0.000 0.492 82 A N 1.941 124.728 122.820 -0.055 0.000 2.024 82 A HA 0.155 4.468 4.320 -0.012 0.000 0.220 82 A C 2.119 179.700 177.584 -0.004 0.000 1.164 82 A CA 1.199 53.223 52.037 -0.023 0.000 0.643 82 A CB -0.792 18.193 19.000 -0.026 0.000 0.806 82 A HN 0.598 nan 8.150 nan 0.000 0.451 83 L N -0.739 120.483 121.223 -0.001 0.000 2.610 83 L HA 0.059 4.391 4.340 -0.012 0.000 0.232 83 L C 1.385 178.303 176.870 0.080 0.000 1.149 83 L CA 0.155 55.018 54.840 0.039 0.000 0.872 83 L CB -0.218 41.882 42.059 0.070 0.000 0.992 83 L HN 0.353 nan 8.230 nan 0.000 0.447 84 L N -1.879 119.391 121.223 0.079 0.000 2.640 84 L HA 0.153 4.485 4.340 -0.012 0.000 0.230 84 L C 1.401 178.320 176.870 0.082 0.000 1.123 84 L CA -0.170 54.732 54.840 0.103 0.000 0.900 84 L CB 0.176 42.306 42.059 0.119 0.000 1.146 84 L HN 0.083 nan 8.230 nan 0.000 0.484 85 S N -0.403 115.334 115.700 0.061 0.000 2.580 85 S HA 0.012 4.475 4.470 -0.012 0.000 0.266 85 S C 1.456 176.103 174.600 0.078 0.000 1.354 85 S CA -0.138 58.093 58.200 0.051 0.000 1.008 85 S CB 1.144 64.364 63.200 0.033 0.000 0.898 85 S HN 0.209 nan 8.310 nan 0.000 0.555 86 S N 1.056 116.787 115.700 0.053 0.000 2.489 86 S HA 0.014 4.476 4.470 -0.012 0.000 0.228 86 S C 0.360 175.042 174.600 0.135 0.000 0.995 86 S CA 0.267 58.496 58.200 0.049 0.000 0.934 86 S CB -0.189 62.982 63.200 -0.048 0.000 0.771 86 S HN 0.773 nan 8.310 nan 0.000 0.522 87 D N 1.734 122.186 120.400 0.087 0.000 2.347 87 D HA 0.144 4.777 4.640 -0.012 0.000 0.235 87 D C 0.995 177.299 176.300 0.007 0.000 1.149 87 D CA -0.492 53.548 54.000 0.067 0.000 0.850 87 D CB 0.622 41.447 40.800 0.041 0.000 1.061 87 D HN 0.311 nan 8.370 nan 0.000 0.487 88 I N 0.984 121.507 120.570 -0.078 0.000 3.444 88 I HA -0.043 4.120 4.170 -0.012 0.000 0.287 88 I C 1.335 177.230 176.117 -0.370 0.000 1.302 88 I CA -0.055 61.102 61.300 -0.238 0.000 1.368 88 I CB -0.229 37.547 38.000 -0.372 0.000 1.048 88 I HN 0.092 nan 8.210 nan 0.000 0.487 89 T N 2.041 116.394 114.554 -0.335 0.000 2.624 89 T HA -0.287 4.056 4.350 -0.012 0.000 0.268 89 T C 2.147 176.760 174.700 -0.146 0.000 1.041 89 T CA 2.348 64.306 62.100 -0.235 0.000 1.159 89 T CB -0.413 68.459 68.868 0.005 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.434 90 A N 0.846 123.612 122.820 -0.089 0.000 1.902 90 A HA -0.142 4.171 4.320 -0.012 0.000 0.217 90 A C 2.587 180.122 177.584 -0.080 0.000 1.181 90 A CA 2.234 54.234 52.037 -0.060 0.000 0.623 90 A CB -1.292 17.691 19.000 -0.029 0.000 0.818 90 A HN 0.488 nan 8.150 nan 0.000 0.443 91 T N -0.403 114.088 114.554 -0.104 0.000 2.674 91 T HA -0.132 4.211 4.350 -0.012 0.000 0.265 91 T C 1.912 176.512 174.700 -0.168 0.000 1.039 91 T CA 1.706 63.744 62.100 -0.104 0.000 1.150 91 T CB -0.442 68.364 68.868 -0.104 0.000 0.864 91 T HN 0.153 nan 8.240 nan 0.000 0.427 92 V N 2.074 121.830 119.914 -0.262 0.000 2.287 92 V HA -0.244 3.869 4.120 -0.012 0.000 0.248 92 V C 2.181 178.098 176.094 -0.296 0.000 1.053 92 V CA 1.922 64.014 62.300 -0.347 0.000 1.027 92 V CB -0.798 30.779 31.823 -0.408 0.000 0.646 92 V HN 0.557 nan 8.190 nan 0.000 0.447 93 N N -0.958 117.624 118.700 -0.195 0.000 2.084 93 N HA -0.232 4.501 4.740 -0.012 0.000 0.190 93 N C 1.941 177.376 175.510 -0.124 0.000 1.030 93 N CA 1.618 54.581 53.050 -0.144 0.000 0.849 93 N CB -0.331 38.112 38.487 -0.073 0.000 1.012 93 N HN 0.521 nan 8.380 nan 0.000 0.423 94 c N 0.932 119.475 118.600 -0.095 0.000 2.446 94 c HA 0.068 4.631 4.570 -0.012 0.000 0.277 94 c C 2.905 176.903 174.090 -0.153 0.000 1.275 94 c CA 0.940 57.223 56.329 -0.076 0.000 1.727 94 c CB -1.192 41.304 42.510 -0.024 0.000 2.010 94 c HN 0.482 nan 8.230 nan 0.000 0.486 95 A N 0.182 122.935 122.820 -0.111 0.000 1.940 95 A HA -0.204 4.109 4.320 -0.012 0.000 0.219 95 A C 2.181 179.745 177.584 -0.033 0.000 1.176 95 A CA 1.894 53.946 52.037 0.025 0.000 0.631 95 A CB -0.577 18.402 19.000 -0.034 0.000 0.814 95 A HN 0.775 nan 8.150 nan 0.000 0.446 96 K N -0.432 119.825 120.400 -0.238 0.000 2.148 96 K HA -0.092 4.221 4.320 -0.012 0.000 0.204 96 K C 1.906 178.500 176.600 -0.010 0.000 1.050 96 K CA 1.195 57.308 56.287 -0.289 0.000 0.942 96 K CB -0.052 32.085 32.500 -0.604 0.000 0.724 96 K HN 0.243 nan 8.250 nan 0.000 0.446 97 K N 0.804 121.172 120.400 -0.054 0.000 2.103 97 K HA -0.044 4.269 4.320 -0.012 0.000 0.204 97 K C 2.087 178.628 176.600 -0.098 0.000 1.052 97 K CA 1.034 57.323 56.287 0.002 0.000 0.945 97 K CB -0.162 32.372 32.500 0.056 0.000 0.722 97 K HN 0.171 nan 8.250 nan 0.000 0.443 98 I N 0.374 120.715 120.570 -0.382 0.000 2.142 98 I HA -0.231 3.932 4.170 -0.012 0.000 0.240 98 I C 2.375 178.354 176.117 -0.229 0.000 1.078 98 I CA 0.841 61.751 61.300 -0.650 0.000 1.343 98 I CB -0.361 36.952 38.000 -1.146 0.000 1.046 98 I HN -0.130 nan 8.210 nan 0.000 0.405 99 V N -0.103 119.815 119.914 0.007 0.000 2.720 99 V HA -0.216 3.897 4.120 -0.012 0.000 0.256 99 V C 2.246 178.425 176.094 0.141 0.000 1.082 99 V CA 2.081 64.457 62.300 0.127 0.000 1.101 99 V CB -0.125 31.909 31.823 0.351 0.000 0.693 99 V HN 0.385 nan 8.190 nan 0.000 0.479 100 S N -0.674 115.118 115.700 0.153 0.000 2.496 100 S HA -0.087 4.376 4.470 -0.012 0.000 0.224 100 S C 1.448 176.104 174.600 0.092 0.000 0.996 100 S CA 0.881 59.166 58.200 0.142 0.000 0.927 100 S CB -0.205 63.095 63.200 0.167 0.000 0.774 100 S HN 0.767 nan 8.310 nan 0.000 0.524 101 D N 0.411 120.856 120.400 0.075 0.000 2.392 101 D HA 0.105 4.738 4.640 -0.012 0.000 0.228 101 D C 1.344 177.666 176.300 0.037 0.000 1.003 101 D CA 1.078 55.123 54.000 0.074 0.000 0.917 101 D CB -0.102 40.780 40.800 0.138 0.000 0.890 101 D HN 0.438 nan 8.370 nan 0.000 0.532 102 G N -0.109 108.711 108.800 0.033 0.000 3.435 102 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.197 102 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.197 102 G C 0.805 175.718 174.900 0.023 0.000 1.497 102 G CA -0.019 45.094 45.100 0.021 0.000 1.043 102 G HN 0.343 nan 8.290 nan 0.000 0.466 103 N N 1.783 120.486 118.700 0.004 0.000 2.268 103 N HA 0.433 5.166 4.740 -0.012 0.000 0.204 103 N C 1.350 176.878 175.510 0.031 0.000 1.124 103 N CA 0.753 53.815 53.050 0.019 0.000 0.838 103 N CB 0.955 39.444 38.487 0.004 0.000 0.994 103 N HN 1.214 nan 8.380 nan 0.000 0.489 104 G N 1.974 110.789 108.800 0.026 0.000 2.582 104 G HA2 -0.383 3.569 3.960 -0.012 0.000 0.288 104 G HA3 -0.383 3.569 3.960 -0.012 0.000 0.288 104 G C 0.706 175.477 174.900 -0.216 0.000 1.247 104 G CA 0.225 45.328 45.100 0.005 0.000 0.972 104 G HN 0.199 nan 8.290 nan 0.000 0.557 105 M N 1.519 120.748 119.600 -0.617 0.000 2.659 105 M HA 0.023 4.496 4.480 -0.012 0.000 0.243 105 M C 2.035 178.248 176.300 -0.144 0.000 1.111 105 M CA 0.599 55.445 55.300 -0.757 0.000 1.070 105 M CB -0.385 30.901 32.600 -2.189 0.000 1.525 105 M HN 0.478 nan 8.290 nan 0.000 0.517 106 N N 1.188 119.936 118.700 0.081 0.000 2.443 106 N HA -0.100 4.633 4.740 -0.012 0.000 0.184 106 N C 1.673 177.258 175.510 0.124 0.000 1.037 106 N CA 1.143 54.363 53.050 0.283 0.000 0.896 106 N CB -0.076 38.547 38.487 0.227 0.000 0.959 106 N HN 0.369 nan 8.380 nan 0.000 0.442 107 A N 0.692 123.476 122.820 -0.060 0.000 1.986 107 A HA -0.140 4.173 4.320 -0.012 0.000 0.220 107 A C 0.745 178.160 177.584 -0.282 0.000 1.171 107 A CA 0.774 52.640 52.037 -0.285 0.000 0.640 107 A CB -0.314 18.284 19.000 -0.671 0.000 0.811 107 A HN 0.318 nan 8.150 nan 0.000 0.451 108 W N -0.046 121.259 121.300 0.008 0.000 2.311 108 W HA 0.369 5.022 4.660 -0.011 0.000 0.317 108 W C 1.164 177.762 176.519 0.131 0.000 1.065 108 W CA -0.655 56.725 57.345 0.058 0.000 1.364 108 W CB 0.954 30.426 29.460 0.020 0.000 1.233 108 W HN 0.085 nan 8.180 nan 0.000 0.409 109 V N 4.919 124.979 119.914 0.242 0.000 2.332 109 V HA -0.313 3.800 4.120 -0.012 0.000 0.248 109 V C 2.003 178.189 176.094 0.154 0.000 1.055 109 V CA 3.054 65.453 62.300 0.165 0.000 1.038 109 V CB -0.337 31.549 31.823 0.105 0.000 0.651 109 V HN 0.585 nan 8.190 nan 0.000 0.450 110 A N -1.393 121.538 122.820 0.184 0.000 2.015 110 A HA -0.216 4.097 4.320 -0.012 0.000 0.219 110 A C 1.904 179.557 177.584 0.116 0.000 1.163 110 A CA 1.597 53.703 52.037 0.115 0.000 0.646 110 A CB -0.968 18.118 19.000 0.142 0.000 0.806 110 A HN 0.896 nan 8.150 nan 0.000 0.448 111 W N 0.686 122.021 121.300 0.060 0.000 2.379 111 W HA -0.144 4.508 4.660 -0.013 0.000 0.307 111 W C 2.337 178.860 176.519 0.007 0.000 1.200 111 W CA 1.845 59.192 57.345 0.002 0.000 1.297 111 W CB -0.200 29.226 29.460 -0.056 0.000 1.140 111 W HN 0.274 nan 8.180 nan 0.000 0.507 112 R N 0.276 120.817 120.500 0.068 0.000 2.091 112 R HA -0.193 4.140 4.340 -0.012 0.000 0.238 112 R C 1.762 177.923 176.300 -0.233 0.000 1.136 112 R CA 2.006 58.030 56.100 -0.127 0.000 0.959 112 R CB -0.606 29.767 30.300 0.121 0.000 0.856 112 R HN 0.181 nan 8.270 nan 0.000 0.437 113 N N -0.046 118.570 118.700 -0.140 0.000 2.416 113 N HA -0.038 4.695 4.740 -0.012 0.000 0.177 113 N C 1.082 176.459 175.510 -0.223 0.000 1.036 113 N CA 0.918 53.876 53.050 -0.153 0.000 0.901 113 N CB 0.210 38.638 38.487 -0.100 0.000 0.976 113 N HN 0.321 nan 8.380 nan 0.000 0.444 114 R N -1.482 118.854 120.500 -0.272 0.000 2.453 114 R HA 0.326 4.659 4.340 -0.012 0.000 0.233 114 R C 0.992 177.141 176.300 -0.251 0.000 0.895 114 R CA 0.080 55.969 56.100 -0.351 0.000 1.028 114 R CB 0.483 30.391 30.300 -0.653 0.000 1.255 114 R HN 0.134 nan 8.270 nan 0.000 0.571 115 c N 0.631 119.024 118.600 -0.345 0.000 2.426 115 c HA 0.183 4.746 4.570 -0.012 0.000 0.436 115 c C 1.047 174.837 174.090 -0.500 0.000 1.380 115 c CA -0.458 55.677 56.329 -0.324 0.000 2.446 115 c CB 0.131 42.438 42.510 -0.339 0.000 2.794 115 c HN 0.265 nan 8.230 nan 0.000 0.559 116 K N 1.371 121.146 120.400 -1.042 0.000 2.491 116 K HA 0.268 4.581 4.320 -0.012 0.000 0.279 116 K C 1.082 177.453 176.600 -0.381 0.000 1.026 116 K CA 1.289 57.001 56.287 -0.958 0.000 1.070 116 K CB -0.244 31.528 32.500 -1.213 0.000 0.887 116 K HN 0.688 nan 8.250 nan 0.000 0.481 117 G N 2.610 111.302 108.800 -0.180 0.000 2.148 117 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.254 117 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.254 117 G C 0.127 174.998 174.900 -0.049 0.000 0.981 117 G CA 0.727 45.778 45.100 -0.081 0.000 0.670 117 G HN 0.864 nan 8.290 nan 0.000 0.528 118 T N -2.681 111.851 114.554 -0.036 0.000 2.937 118 T HA 0.560 4.903 4.350 -0.012 0.000 0.283 118 T C -0.097 174.645 174.700 0.069 0.000 1.012 118 T CA 0.167 62.279 62.100 0.019 0.000 0.997 118 T CB 2.100 70.996 68.868 0.048 0.000 1.136 118 T HN 0.188 nan 8.240 nan 0.000 0.551 119 D N 1.319 121.765 120.400 0.078 0.000 2.508 119 D HA 0.132 4.765 4.640 -0.012 0.000 0.224 119 D C 1.572 177.961 176.300 0.149 0.000 1.171 119 D CA -0.466 53.584 54.000 0.083 0.000 1.006 119 D CB -0.214 40.609 40.800 0.039 0.000 1.073 119 D HN 0.524 nan 8.370 nan 0.000 0.513 120 V N 1.310 121.355 119.914 0.219 0.000 2.867 120 V HA -0.200 3.913 4.120 -0.012 0.000 0.260 120 V C 1.813 178.107 176.094 0.333 0.000 1.099 120 V CA 1.158 63.684 62.300 0.378 0.000 1.122 120 V CB -0.667 31.357 31.823 0.334 0.000 0.708 120 V HN 0.435 nan 8.190 nan 0.000 0.490 121 Q N 0.442 120.354 119.800 0.187 0.000 2.364 121 Q HA -0.072 4.261 4.340 -0.012 0.000 0.209 121 Q C 2.397 178.451 176.000 0.090 0.000 0.977 121 Q CA 1.468 57.354 55.803 0.138 0.000 0.885 121 Q CB -0.267 28.522 28.738 0.085 0.000 0.941 121 Q HN 0.831 nan 8.270 nan 0.000 0.464 122 A N -0.301 122.526 122.820 0.013 0.000 2.019 122 A HA -0.173 4.140 4.320 -0.012 0.000 0.219 122 A C 1.355 178.821 177.584 -0.197 0.000 1.164 122 A CA 0.810 52.757 52.037 -0.150 0.000 0.644 122 A CB -0.841 17.976 19.000 -0.305 0.000 0.805 122 A HN 0.505 nan 8.150 nan 0.000 0.449 123 W N -0.005 121.336 121.300 0.069 0.000 2.465 123 W HA 0.055 4.706 4.660 -0.014 0.000 0.268 123 W C 1.620 178.176 176.519 0.060 0.000 1.242 123 W CA 0.905 58.295 57.345 0.076 0.000 1.248 123 W CB -0.144 29.373 29.460 0.096 0.000 1.118 123 W HN 0.506 nan 8.180 nan 0.000 0.587 124 I N -2.203 118.490 120.570 0.205 0.000 4.025 124 I HA 0.336 4.499 4.170 -0.012 0.000 0.336 124 I C 0.955 177.116 176.117 0.072 0.000 1.390 124 I CA -0.618 60.763 61.300 0.134 0.000 1.099 124 I CB -0.312 37.765 38.000 0.130 0.000 1.049 124 I HN -0.325 nan 8.210 nan 0.000 0.394 125 R N 2.281 122.808 120.500 0.045 0.000 2.502 125 R HA 0.303 4.636 4.340 -0.012 0.000 0.292 125 R C 1.286 177.592 176.300 0.011 0.000 0.998 125 R CA 1.494 57.602 56.100 0.013 0.000 1.056 125 R CB 0.140 30.426 30.300 -0.023 0.000 0.939 125 R HN 0.610 nan 8.270 nan 0.000 0.411 126 G N 2.724 111.531 108.800 0.011 0.000 2.176 126 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.253 126 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.253 126 G C 0.057 174.965 174.900 0.014 0.000 0.979 126 G CA 0.071 45.176 45.100 0.009 0.000 0.641 126 G HN 0.678 nan 8.290 nan 0.000 0.530 127 c N 0.199 118.812 118.600 0.021 0.000 2.459 127 c HA 0.648 5.211 4.570 -0.012 0.000 0.374 127 c C 1.242 175.342 174.090 0.017 0.000 1.241 127 c CA -0.630 55.711 56.329 0.020 0.000 2.352 127 c CB 1.049 43.574 42.510 0.026 0.000 2.490 127 c HN 0.578 nan 8.230 nan 0.000 0.583 128 R N 2.074 122.581 120.500 0.013 0.000 2.419 128 R HA 0.524 4.857 4.340 -0.012 0.000 0.305 128 R C -0.913 175.394 176.300 0.011 0.000 1.242 128 R CA 0.040 56.146 56.100 0.011 0.000 1.105 128 R CB -0.401 29.903 30.300 0.008 0.000 1.116 128 R HN 0.675 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502