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 1hel_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 0.000 176.621 176.600 0.036 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 2 V N 5.510 125.430 119.914 0.009 0.000 2.318 2 V HA 0.377 4.490 4.120 -0.013 0.000 0.271 2 V C -0.211 175.934 176.094 0.086 0.000 1.030 2 V CA -0.458 61.909 62.300 0.112 0.000 0.844 2 V CB -0.118 31.765 31.823 0.101 0.000 1.015 2 V HN 0.541 nan 8.190 nan 0.000 0.460 3 F N 2.530 122.499 119.950 0.031 0.000 2.444 3 F HA 0.535 5.063 4.527 0.002 0.000 0.331 3 F C 1.325 177.053 175.800 -0.121 0.000 1.167 3 F CA 0.431 58.385 58.000 -0.077 0.000 1.262 3 F CB 0.668 39.550 39.000 -0.196 0.000 1.196 3 F HN 0.507 nan 8.300 nan 0.000 0.583 4 G N 1.403 110.228 108.800 0.042 0.000 2.420 4 G HA2 0.238 4.191 3.960 -0.013 0.000 0.284 4 G HA3 0.238 4.191 3.960 -0.013 0.000 0.284 4 G C 0.766 175.522 174.900 -0.240 0.000 1.177 4 G CA -0.590 44.490 45.100 -0.034 0.000 0.841 4 G HN 0.770 nan 8.290 nan 0.000 0.527 5 R N 0.649 120.994 120.500 -0.258 0.000 2.115 5 R HA -0.194 4.139 4.340 -0.013 0.000 0.239 5 R C 2.264 178.460 176.300 -0.175 0.000 1.133 5 R CA 2.469 58.383 56.100 -0.309 0.000 0.935 5 R CB -0.608 29.761 30.300 0.115 0.000 0.853 5 R HN 0.573 nan 8.270 nan 0.000 0.433 6 c N 0.139 118.708 118.600 -0.052 0.000 2.450 6 c HA -0.003 4.559 4.570 -0.013 0.000 0.279 6 c C 2.529 176.610 174.090 -0.016 0.000 1.335 6 c CA 0.576 56.895 56.329 -0.016 0.000 1.749 6 c CB -0.748 41.767 42.510 0.010 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.745 120.945 120.200 0.000 0.000 2.077 7 E HA -0.234 4.108 4.350 -0.013 0.000 0.193 7 E C 2.049 178.713 176.600 0.107 0.000 0.989 7 E CA 1.066 57.510 56.400 0.074 0.000 0.800 7 E CB -0.154 29.616 29.700 0.117 0.000 0.746 7 E HN 0.523 nan 8.360 nan 0.000 0.452 8 L N 0.859 122.075 121.223 -0.011 0.000 2.027 8 L HA -0.053 4.279 4.340 -0.013 0.000 0.206 8 L C 2.313 179.055 176.870 -0.212 0.000 1.074 8 L CA 2.104 56.763 54.840 -0.301 0.000 0.745 8 L CB -0.743 40.943 42.059 -0.622 0.000 0.898 8 L HN 0.167 nan 8.230 nan 0.000 0.433 9 A N -0.208 122.532 122.820 -0.134 0.000 1.892 9 A HA -0.240 4.073 4.320 -0.013 0.000 0.218 9 A C 2.458 180.024 177.584 -0.030 0.000 1.188 9 A CA 2.335 54.341 52.037 -0.051 0.000 0.631 9 A CB -1.342 17.663 19.000 0.009 0.000 0.822 9 A HN 0.605 nan 8.150 nan 0.000 0.447 10 A N -0.591 122.222 122.820 -0.012 0.000 1.930 10 A HA 0.218 4.530 4.320 -0.013 0.000 0.217 10 A C 2.481 180.074 177.584 0.015 0.000 1.175 10 A CA 2.002 54.044 52.037 0.008 0.000 0.627 10 A CB -0.902 18.111 19.000 0.021 0.000 0.815 10 A HN 1.077 nan 8.150 nan 0.000 0.443 11 A N -0.572 122.261 122.820 0.021 0.000 1.898 11 A HA -0.050 4.263 4.320 -0.013 0.000 0.216 11 A C 2.235 179.861 177.584 0.071 0.000 1.181 11 A CA 1.645 53.727 52.037 0.075 0.000 0.620 11 A CB -0.505 18.538 19.000 0.071 0.000 0.819 11 A HN 0.507 nan 8.150 nan 0.000 0.442 12 M N -0.842 118.709 119.600 -0.082 0.000 2.159 12 M HA -0.149 4.323 4.480 -0.013 0.000 0.263 12 M C 2.255 178.501 176.300 -0.091 0.000 1.063 12 M CA 1.921 57.135 55.300 -0.144 0.000 1.110 12 M CB -0.270 32.207 32.600 -0.205 0.000 1.374 12 M HN 0.458 nan 8.290 nan 0.000 0.411 13 K N 0.518 120.891 120.400 -0.046 0.000 2.026 13 K HA -0.198 4.114 4.320 -0.013 0.000 0.208 13 K C 2.121 178.699 176.600 -0.038 0.000 1.048 13 K CA 1.463 57.731 56.287 -0.030 0.000 0.929 13 K CB -0.098 32.399 32.500 -0.006 0.000 0.713 13 K HN 0.150 nan 8.250 nan 0.000 0.439 14 R N -0.413 120.066 120.500 -0.035 0.000 2.152 14 R HA -0.131 4.202 4.340 -0.013 0.000 0.232 14 R C 1.068 177.251 176.300 -0.196 0.000 1.117 14 R CA 1.614 57.655 56.100 -0.097 0.000 0.981 14 R CB -0.110 30.134 30.300 -0.094 0.000 0.870 14 R HN 0.356 nan 8.270 nan 0.000 0.451 15 H N -1.453 117.544 119.070 -0.121 0.000 2.533 15 H HA 0.212 4.760 4.556 -0.014 0.000 0.271 15 H C 0.811 176.024 175.328 -0.191 0.000 1.000 15 H CA 0.769 56.723 56.048 -0.156 0.000 1.149 15 H CB 0.850 30.495 29.762 -0.194 0.000 1.375 15 H HN 0.524 nan 8.280 nan 0.000 0.582 16 G N 0.322 109.072 108.800 -0.084 0.000 2.136 16 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.242 16 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.242 16 G C 0.959 175.791 174.900 -0.113 0.000 0.989 16 G CA 0.425 45.484 45.100 -0.068 0.000 0.682 16 G HN 0.444 nan 8.290 nan 0.000 0.522 17 L N -0.061 121.016 121.223 -0.244 0.000 2.418 17 L HA 0.153 4.485 4.340 -0.013 0.000 0.218 17 L C 1.297 178.081 176.870 -0.142 0.000 1.125 17 L CA 0.386 54.957 54.840 -0.449 0.000 0.835 17 L CB -0.055 41.453 42.059 -0.920 0.000 0.953 17 L HN 0.249 nan 8.230 nan 0.000 0.454 18 D N 1.079 121.481 120.400 0.004 0.000 2.401 18 D HA -0.053 4.579 4.640 -0.013 0.000 0.254 18 D C 0.598 177.007 176.300 0.181 0.000 1.192 18 D CA 0.432 54.512 54.000 0.132 0.000 0.885 18 D CB 0.234 41.089 40.800 0.091 0.000 1.147 18 D HN 0.051 nan 8.370 nan 0.000 0.478 19 N N 2.404 121.261 118.700 0.262 0.000 2.753 19 N HA -0.315 4.417 4.740 -0.013 0.000 0.251 19 N C -0.683 174.961 175.510 0.223 0.000 1.097 19 N CA 0.379 53.557 53.050 0.215 0.000 0.786 19 N CB -1.791 36.763 38.487 0.112 0.000 1.137 19 N HN 0.555 nan 8.380 nan 0.000 0.566 20 Y N 2.653 123.084 120.300 0.218 0.000 2.713 20 Y HA 0.004 4.548 4.550 -0.012 0.000 0.341 20 Y C 1.163 177.249 175.900 0.310 0.000 1.167 20 Y CA 0.505 58.713 58.100 0.180 0.000 1.503 20 Y CB 0.306 38.793 38.460 0.044 0.000 1.199 20 Y HN 0.040 nan 8.280 nan 0.000 0.525 21 R N 3.834 124.182 120.500 -0.254 0.000 3.776 21 R HA -0.190 4.142 4.340 -0.013 0.000 0.312 21 R C 1.000 177.294 176.300 -0.010 0.000 1.181 21 R CA 0.901 56.957 56.100 -0.073 0.000 0.836 21 R CB -2.243 28.151 30.300 0.156 0.000 1.324 21 R HN 1.443 nan 8.270 nan 0.000 0.501 22 G N -1.347 107.432 108.800 -0.035 0.000 2.179 22 G HA2 -0.382 3.570 3.960 -0.013 0.000 0.260 22 G HA3 -0.382 3.570 3.960 -0.013 0.000 0.260 22 G C -0.207 174.569 174.900 -0.208 0.000 0.977 22 G CA 0.579 45.598 45.100 -0.134 0.000 0.641 22 G HN 0.370 nan 8.290 nan 0.000 0.533 23 Y N 2.273 122.638 120.300 0.107 0.000 2.404 23 Y HA 0.525 5.067 4.550 -0.013 0.000 0.344 23 Y C 1.206 177.224 175.900 0.197 0.000 0.970 23 Y CA -0.297 57.838 58.100 0.058 0.000 1.180 23 Y CB 1.155 39.511 38.460 -0.173 0.000 1.138 23 Y HN 0.372 nan 8.280 nan 0.000 0.510 24 S N 2.696 118.540 115.700 0.240 0.000 2.573 24 S HA -0.022 4.441 4.470 -0.013 0.000 0.277 24 S C 1.238 176.036 174.600 0.330 0.000 1.346 24 S CA -0.759 57.587 58.200 0.243 0.000 1.034 24 S CB 0.758 64.060 63.200 0.169 0.000 0.879 24 S HN 0.753 nan 8.310 nan 0.000 0.528 25 L N 3.353 124.759 121.223 0.306 0.000 2.034 25 L HA -0.051 4.281 4.340 -0.013 0.000 0.217 25 L C 2.500 179.539 176.870 0.282 0.000 1.077 25 L CA 2.578 57.603 54.840 0.307 0.000 0.769 25 L CB -1.689 40.478 42.059 0.179 0.000 0.890 25 L HN 1.039 nan 8.230 nan 0.000 0.435 26 G N -1.181 107.766 108.800 0.244 0.000 2.462 26 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.220 26 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.220 26 G C 1.493 176.522 174.900 0.215 0.000 1.121 26 G CA 0.833 46.096 45.100 0.272 0.000 0.758 26 G HN 0.502 nan 8.290 nan 0.000 0.559 27 N N 0.198 119.001 118.700 0.171 0.000 2.106 27 N HA -0.109 4.623 4.740 -0.013 0.000 0.188 27 N C 1.993 177.402 175.510 -0.168 0.000 1.029 27 N CA 1.198 54.298 53.050 0.084 0.000 0.848 27 N CB -0.307 38.163 38.487 -0.029 0.000 1.007 27 N HN 0.588 nan 8.380 nan 0.000 0.423 28 W N 1.244 122.490 121.300 -0.090 0.000 2.358 28 W HA -0.052 4.600 4.660 -0.013 0.000 0.303 28 W C 2.365 178.751 176.519 -0.221 0.000 1.208 28 W CA 0.157 57.356 57.345 -0.244 0.000 1.274 28 W CB -0.708 28.621 29.460 -0.218 0.000 1.138 28 W HN -0.187 nan 8.180 nan 0.000 0.515 29 V N -0.501 119.462 119.914 0.081 0.000 2.427 29 V HA -0.315 3.798 4.120 -0.013 0.000 0.248 29 V C 2.174 178.103 176.094 -0.275 0.000 1.051 29 V CA 1.686 63.989 62.300 0.005 0.000 1.048 29 V CB -1.083 30.808 31.823 0.114 0.000 0.666 29 V HN 0.438 nan 8.190 nan 0.000 0.456 30 c N 0.498 118.796 118.600 -0.504 0.000 2.432 30 c HA -0.108 4.455 4.570 -0.013 0.000 0.277 30 c C 3.090 176.882 174.090 -0.497 0.000 1.249 30 c CA 0.962 56.715 56.329 -0.961 0.000 1.725 30 c CB -1.175 40.963 42.510 -0.621 0.000 2.028 30 c HN 0.575 nan 8.230 nan 0.000 0.477 31 A N 0.320 123.016 122.820 -0.207 0.000 1.902 31 A HA 0.098 4.410 4.320 -0.013 0.000 0.217 31 A C 2.470 179.917 177.584 -0.228 0.000 1.181 31 A CA 2.249 54.196 52.037 -0.150 0.000 0.623 31 A CB -1.135 17.674 19.000 -0.319 0.000 0.818 31 A HN 0.866 nan 8.150 nan 0.000 0.443 32 A N -0.103 122.580 122.820 -0.229 0.000 1.930 32 A HA -0.126 4.187 4.320 -0.013 0.000 0.217 32 A C 2.051 179.436 177.584 -0.333 0.000 1.175 32 A CA 2.289 54.237 52.037 -0.147 0.000 0.627 32 A CB -0.405 18.610 19.000 0.025 0.000 0.815 32 A HN 0.496 nan 8.150 nan 0.000 0.443 33 K N -0.494 119.489 120.400 -0.696 0.000 2.009 33 K HA -0.129 4.184 4.320 -0.013 0.000 0.210 33 K C 1.347 177.419 176.600 -0.879 0.000 1.049 33 K CA 2.002 57.474 56.287 -1.359 0.000 0.929 33 K CB -0.630 30.787 32.500 -1.805 0.000 0.714 33 K HN 0.356 nan 8.250 nan 0.000 0.440 34 F N 1.171 120.891 119.950 -0.383 0.000 2.325 34 F HA 0.055 4.575 4.527 -0.011 0.000 0.299 34 F C 2.199 177.920 175.800 -0.130 0.000 1.090 34 F CA 0.736 58.606 58.000 -0.216 0.000 1.392 34 F CB -0.221 38.681 39.000 -0.163 0.000 1.053 34 F HN 0.097 nan 8.300 nan 0.000 0.521 35 E N -0.157 120.048 120.200 0.008 0.000 2.051 35 E HA -0.064 4.279 4.350 -0.013 0.000 0.189 35 E C 1.988 178.598 176.600 0.016 0.000 0.979 35 E CA 1.645 58.072 56.400 0.046 0.000 0.803 35 E CB -0.315 29.414 29.700 0.048 0.000 0.761 35 E HN 0.393 nan 8.360 nan 0.000 0.451 36 S N -0.791 114.884 115.700 -0.042 0.000 2.787 36 S HA 0.117 4.579 4.470 -0.013 0.000 0.255 36 S C 0.400 174.965 174.600 -0.058 0.000 1.051 36 S CA 0.160 58.348 58.200 -0.020 0.000 1.124 36 S CB 0.203 63.415 63.200 0.020 0.000 1.104 36 S HN 0.085 nan 8.310 nan 0.000 0.623 37 N N 1.124 119.705 118.700 -0.197 0.000 2.735 37 N HA -0.226 4.506 4.740 -0.013 0.000 0.248 37 N C -0.364 175.048 175.510 -0.163 0.000 1.083 37 N CA 0.901 53.773 53.050 -0.296 0.000 0.703 37 N CB -2.292 36.121 38.487 -0.123 0.000 1.005 37 N HN 0.537 nan 8.380 nan 0.000 0.550 38 F N -4.006 115.919 119.950 -0.043 0.000 2.914 38 F HA -0.284 4.235 4.527 -0.013 0.000 0.304 38 F C 0.833 176.691 175.800 0.097 0.000 0.712 38 F CA 0.838 58.841 58.000 0.005 0.000 1.211 38 F CB -2.102 36.930 39.000 0.053 0.000 1.515 38 F HN 0.449 nan 8.300 nan 0.000 0.350 39 N N 1.003 119.831 118.700 0.213 0.000 2.422 39 N HA 0.283 5.016 4.740 -0.013 0.000 0.266 39 N C 1.179 176.784 175.510 0.158 0.000 1.007 39 N CA 0.649 53.806 53.050 0.178 0.000 0.941 39 N CB 1.250 39.801 38.487 0.106 0.000 1.115 39 N HN 0.203 nan 8.380 nan 0.000 0.492 40 T N 0.766 115.434 114.554 0.191 0.000 3.007 40 T HA -0.109 4.233 4.350 -0.013 0.000 0.270 40 T C 0.991 175.762 174.700 0.119 0.000 1.107 40 T CA 1.151 63.345 62.100 0.157 0.000 1.118 40 T CB -0.091 68.889 68.868 0.187 0.000 0.889 40 T HN 0.595 nan 8.240 nan 0.000 0.506 41 Q N 0.723 120.585 119.800 0.102 0.000 2.360 41 Q HA 0.435 4.767 4.340 -0.013 0.000 0.202 41 Q C 0.873 176.915 176.000 0.070 0.000 0.915 41 Q CA -0.149 55.706 55.803 0.086 0.000 0.943 41 Q CB 0.135 28.914 28.738 0.068 0.000 1.064 41 Q HN 0.697 nan 8.270 nan 0.000 0.511 42 A N 1.911 124.770 122.820 0.064 0.000 2.520 42 A HA 0.238 4.550 4.320 -0.013 0.000 0.245 42 A C 0.422 178.001 177.584 -0.007 0.000 1.072 42 A CA 0.359 52.415 52.037 0.032 0.000 0.761 42 A CB 0.061 19.081 19.000 0.034 0.000 1.004 42 A HN 0.232 nan 8.150 nan 0.000 0.499 43 T N 0.449 114.966 114.554 -0.061 0.000 2.903 43 T HA 0.734 5.076 4.350 -0.013 0.000 0.299 43 T C -0.943 173.669 174.700 -0.147 0.000 1.093 43 T CA -1.085 60.899 62.100 -0.192 0.000 1.002 43 T CB 1.649 70.363 68.868 -0.258 0.000 1.127 43 T HN 0.577 nan 8.240 nan 0.000 0.488 44 N N 0.839 119.424 118.700 -0.191 0.000 2.493 44 N HA 0.338 5.070 4.740 -0.013 0.000 0.279 44 N C -1.315 174.125 175.510 -0.115 0.000 1.082 44 N CA -0.682 52.305 53.050 -0.106 0.000 0.963 44 N CB 3.059 41.516 38.487 -0.051 0.000 1.627 44 N HN 0.730 nan 8.380 nan 0.000 0.499 45 R N 1.301 121.754 120.500 -0.079 0.000 2.459 45 R HA 0.385 4.718 4.340 -0.013 0.000 0.281 45 R C -0.543 175.741 176.300 -0.026 0.000 1.050 45 R CA -0.109 55.957 56.100 -0.058 0.000 1.055 45 R CB 0.551 30.827 30.300 -0.039 0.000 1.045 45 R HN 0.546 nan 8.270 nan 0.000 0.495 46 N N -0.249 118.443 118.700 -0.013 0.000 2.483 46 N HA 0.201 4.933 4.740 -0.013 0.000 0.285 46 N C 0.360 175.870 175.510 0.001 0.000 1.210 46 N CA -0.395 52.656 53.050 0.003 0.000 0.931 46 N CB 1.542 40.041 38.487 0.019 0.000 1.220 46 N HN 0.740 nan 8.380 nan 0.000 0.542 47 T N -2.701 111.857 114.554 0.006 0.000 2.788 47 T HA -0.208 4.134 4.350 -0.013 0.000 0.268 47 T C 1.130 175.830 174.700 -0.001 0.000 1.044 47 T CA 1.403 63.505 62.100 0.003 0.000 1.139 47 T CB -0.479 68.393 68.868 0.006 0.000 0.867 47 T HN 0.712 nan 8.240 nan 0.000 0.454 48 D N 1.526 121.926 120.400 -0.000 0.000 2.378 48 D HA 0.166 4.799 4.640 -0.013 0.000 0.227 48 D C 1.702 177.988 176.300 -0.023 0.000 1.012 48 D CA 0.763 54.756 54.000 -0.012 0.000 0.905 48 D CB -0.941 39.852 40.800 -0.012 0.000 0.895 48 D HN 0.667 nan 8.370 nan 0.000 0.532 49 G N -0.258 108.533 108.800 -0.015 0.000 2.195 49 G HA2 -0.295 3.658 3.960 -0.013 0.000 0.246 49 G HA3 -0.295 3.658 3.960 -0.013 0.000 0.246 49 G C 0.492 175.384 174.900 -0.013 0.000 0.984 49 G CA 0.519 45.610 45.100 -0.016 0.000 0.633 49 G HN 0.852 nan 8.290 nan 0.000 0.525 50 S N -0.528 115.162 115.700 -0.017 0.000 2.655 50 S HA 0.773 5.235 4.470 -0.013 0.000 0.265 50 S C 0.013 174.628 174.600 0.026 0.000 1.240 50 S CA 0.690 58.889 58.200 -0.000 0.000 0.986 50 S CB 1.997 65.184 63.200 -0.022 0.000 0.985 50 S HN 0.774 nan 8.310 nan 0.000 0.562 51 T N 1.023 115.622 114.554 0.074 0.000 2.909 51 T HA 0.475 4.818 4.350 -0.013 0.000 0.299 51 T C -1.780 172.899 174.700 -0.036 0.000 1.073 51 T CA -0.730 61.339 62.100 -0.052 0.000 0.999 51 T CB 1.514 70.276 68.868 -0.177 0.000 1.098 51 T HN 0.617 nan 8.240 nan 0.000 0.477 52 D N 1.425 121.719 120.400 -0.175 0.000 2.168 52 D HA 0.463 5.096 4.640 -0.013 0.000 0.246 52 D C -0.986 175.162 176.300 -0.253 0.000 1.050 52 D CA -0.012 53.967 54.000 -0.034 0.000 0.857 52 D CB 1.131 41.949 40.800 0.030 0.000 1.169 52 D HN 0.406 nan 8.370 nan 0.000 0.453 53 Y N 0.236 120.594 120.300 0.097 0.000 2.425 53 Y HA 0.514 5.056 4.550 -0.014 0.000 0.344 53 Y C 1.049 176.999 175.900 0.083 0.000 0.969 53 Y CA -0.420 57.728 58.100 0.081 0.000 1.052 53 Y CB 2.208 40.713 38.460 0.075 0.000 1.215 53 Y HN 0.647 nan 8.280 nan 0.000 0.451 54 G N 1.832 110.748 108.800 0.193 0.000 2.725 54 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.220 54 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.220 54 G C 0.579 175.540 174.900 0.102 0.000 1.357 54 G CA -0.093 45.093 45.100 0.143 0.000 0.866 54 G HN 0.846 nan 8.290 nan 0.000 0.548 55 I N -0.256 120.357 120.570 0.072 0.000 2.423 55 I HA -0.003 4.160 4.170 -0.013 0.000 0.254 55 I C 2.007 178.132 176.117 0.015 0.000 1.151 55 I CA 1.571 62.892 61.300 0.036 0.000 1.421 55 I CB -0.120 37.870 38.000 -0.017 0.000 1.079 55 I HN 0.370 nan 8.210 nan 0.000 0.431 56 L N 0.095 121.349 121.223 0.051 0.000 2.808 56 L HA 0.198 4.530 4.340 -0.013 0.000 0.246 56 L C 0.088 177.138 176.870 0.300 0.000 1.153 56 L CA -0.152 54.740 54.840 0.088 0.000 0.956 56 L CB 0.266 42.338 42.059 0.022 0.000 1.270 56 L HN 0.147 nan 8.230 nan 0.000 0.528 57 Q N 1.117 121.047 119.800 0.217 0.000 2.439 57 Q HA -0.181 4.152 4.340 -0.013 0.000 0.325 57 Q C -0.175 175.985 176.000 0.266 0.000 1.372 57 Q CA 0.942 56.877 55.803 0.220 0.000 0.909 57 Q CB -1.665 27.186 28.738 0.188 0.000 1.167 57 Q HN 0.504 nan 8.270 nan 0.000 0.418 58 I N 1.150 121.884 120.570 0.274 0.000 2.471 58 I HA 0.054 4.216 4.170 -0.013 0.000 0.286 58 I C 1.307 177.631 176.117 0.345 0.000 1.079 58 I CA 0.044 61.492 61.300 0.246 0.000 1.398 58 I CB 0.500 38.614 38.000 0.191 0.000 1.403 58 I HN 0.160 nan 8.210 nan 0.000 0.530 59 N N 4.055 122.991 118.700 0.392 0.000 2.514 59 N HA 0.005 4.738 4.740 -0.013 0.000 0.277 59 N C 0.985 176.724 175.510 0.380 0.000 1.126 59 N CA -0.069 53.221 53.050 0.400 0.000 0.978 59 N CB 1.259 39.991 38.487 0.409 0.000 1.106 59 N HN 0.710 nan 8.380 nan 0.000 0.461 60 S N 3.237 119.095 115.700 0.264 0.000 2.522 60 S HA -0.082 4.380 4.470 -0.013 0.000 0.227 60 S C 1.745 176.298 174.600 -0.078 0.000 0.986 60 S CA 0.184 58.467 58.200 0.137 0.000 0.929 60 S CB 0.048 63.369 63.200 0.202 0.000 0.769 60 S HN 0.728 nan 8.310 nan 0.000 0.529 61 R N 0.415 120.785 120.500 -0.216 0.000 2.075 61 R HA -0.021 4.312 4.340 -0.013 0.000 0.232 61 R C 1.306 177.012 176.300 -0.989 0.000 1.126 61 R CA 1.978 57.675 56.100 -0.670 0.000 0.963 61 R CB -0.328 29.458 30.300 -0.857 0.000 0.858 61 R HN 0.626 nan 8.270 nan 0.000 0.435 62 W N -2.675 118.450 121.300 -0.292 0.000 2.893 62 W HA 0.290 4.942 4.660 -0.013 0.000 0.253 62 W C 1.344 177.434 176.519 -0.714 0.000 1.171 62 W CA -0.671 56.264 57.345 -0.683 0.000 1.480 62 W CB -0.358 28.271 29.460 -1.385 0.000 0.963 62 W HN -0.004 nan 8.180 nan 0.000 0.637 63 W N 0.401 121.824 121.300 0.205 0.000 2.762 63 W HA 0.266 4.919 4.660 -0.012 0.000 0.265 63 W C 0.742 177.291 176.519 0.051 0.000 1.263 63 W CA 0.134 57.553 57.345 0.124 0.000 1.411 63 W CB -0.138 29.396 29.460 0.123 0.000 1.065 63 W HN -0.279 nan 8.180 nan 0.000 0.609 64 c N -0.945 117.765 118.600 0.184 0.000 3.241 64 c HA 0.632 5.194 4.570 -0.013 0.000 0.312 64 c C -0.719 173.356 174.090 -0.026 0.000 1.350 64 c CA -1.401 54.964 56.329 0.060 0.000 1.415 64 c CB 0.966 43.483 42.510 0.012 0.000 1.770 64 c HN 0.140 nan 8.230 nan 0.000 0.466 65 N N 0.889 119.553 118.700 -0.060 0.000 2.419 65 N HA 0.491 5.223 4.740 -0.013 0.000 0.277 65 N C 0.101 175.541 175.510 -0.116 0.000 1.006 65 N CA -0.055 52.950 53.050 -0.074 0.000 0.923 65 N CB 1.069 39.524 38.487 -0.054 0.000 1.140 65 N HN 0.857 nan 8.380 nan 0.000 0.488 66 D N 2.081 122.424 120.400 -0.096 0.000 2.469 66 D HA 0.194 4.826 4.640 -0.013 0.000 0.213 66 D C 1.036 177.320 176.300 -0.028 0.000 1.135 66 D CA 0.154 54.100 54.000 -0.089 0.000 0.834 66 D CB -0.359 40.414 40.800 -0.045 0.000 1.009 66 D HN 0.694 nan 8.370 nan 0.000 0.507 67 G N 2.051 110.833 108.800 -0.031 0.000 2.168 67 G HA2 -0.382 3.571 3.960 -0.013 0.000 0.263 67 G HA3 -0.382 3.571 3.960 -0.013 0.000 0.263 67 G C 0.840 175.734 174.900 -0.011 0.000 0.977 67 G CA 0.557 45.645 45.100 -0.021 0.000 0.659 67 G HN 0.667 nan 8.290 nan 0.000 0.533 68 R N -1.316 119.182 120.500 -0.004 0.000 2.544 68 R HA 0.396 4.728 4.340 -0.013 0.000 0.426 68 R C -0.324 175.971 176.300 -0.010 0.000 0.943 68 R CA 0.289 56.389 56.100 -0.000 0.000 1.162 68 R CB -0.044 30.267 30.300 0.018 0.000 1.588 68 R HN 0.163 nan 8.270 nan 0.000 0.563 69 T N 3.052 117.589 114.554 -0.028 0.000 3.060 69 T HA 0.339 4.681 4.350 -0.013 0.000 0.367 69 T C -2.706 171.940 174.700 -0.089 0.000 1.229 69 T CA -1.625 60.440 62.100 -0.058 0.000 1.104 69 T CB 1.565 70.394 68.868 -0.065 0.000 1.083 69 T HN 0.009 nan 8.240 nan 0.000 0.524 70 P HA 0.282 nan 4.420 nan 0.000 0.261 70 P C 1.067 178.300 177.300 -0.112 0.000 1.203 70 P CA 0.759 63.811 63.100 -0.079 0.000 0.767 70 P CB 0.117 31.781 31.700 -0.060 0.000 0.785 71 G N 1.852 110.584 108.800 -0.114 0.000 2.141 71 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.231 71 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.231 71 G C 0.390 175.158 174.900 -0.220 0.000 0.984 71 G CA 0.045 45.055 45.100 -0.149 0.000 0.660 71 G HN 0.762 nan 8.290 nan 0.000 0.525 72 S N -0.576 115.004 115.700 -0.199 0.000 2.562 72 S HA 0.456 4.918 4.470 -0.013 0.000 0.281 72 S C 1.681 176.166 174.600 -0.193 0.000 1.333 72 S CA 0.361 58.416 58.200 -0.240 0.000 1.052 72 S CB 0.656 63.760 63.200 -0.159 0.000 0.884 72 S HN 0.439 nan 8.310 nan 0.000 0.506 73 R N 2.347 122.718 120.500 -0.214 0.000 2.254 73 R HA 0.144 4.476 4.340 -0.013 0.000 0.195 73 R C 0.368 176.617 176.300 -0.085 0.000 0.957 73 R CA 0.246 56.273 56.100 -0.123 0.000 1.024 73 R CB -0.214 30.038 30.300 -0.080 0.000 0.952 73 R HN 0.788 nan 8.270 nan 0.000 0.484 74 N N 1.014 119.666 118.700 -0.081 0.000 2.727 74 N HA -0.182 4.551 4.740 -0.013 0.000 0.249 74 N C 0.349 175.871 175.510 0.020 0.000 1.048 74 N CA 0.263 53.301 53.050 -0.019 0.000 0.714 74 N CB -1.189 37.288 38.487 -0.016 0.000 0.959 74 N HN 0.253 nan 8.380 nan 0.000 0.544 75 L N -1.591 119.635 121.223 0.005 0.000 2.127 75 L HA -0.212 4.120 4.340 -0.013 0.000 0.211 75 L C 1.986 178.981 176.870 0.208 0.000 1.089 75 L CA 1.522 56.406 54.840 0.073 0.000 0.757 75 L CB -0.296 41.729 42.059 -0.058 0.000 0.899 75 L HN 0.466 nan 8.230 nan 0.000 0.434 76 c N -0.895 117.865 118.600 0.267 0.000 2.697 76 c HA 0.077 4.639 4.570 -0.013 0.000 0.267 76 c C 1.344 175.499 174.090 0.110 0.000 1.278 76 c CA -0.419 56.034 56.329 0.206 0.000 1.708 76 c CB -1.794 40.840 42.510 0.207 0.000 1.860 76 c HN 0.690 nan 8.230 nan 0.000 0.589 77 N N 1.213 119.964 118.700 0.085 0.000 2.727 77 N HA -0.192 4.540 4.740 -0.013 0.000 0.251 77 N C -0.713 174.815 175.510 0.030 0.000 1.040 77 N CA 0.654 53.731 53.050 0.044 0.000 0.712 77 N CB -0.898 37.613 38.487 0.040 0.000 0.912 77 N HN 0.752 nan 8.380 nan 0.000 0.545 78 I N -3.568 117.017 120.570 0.025 0.000 2.918 78 I HA 0.606 4.769 4.170 -0.013 0.000 0.301 78 I C -2.853 173.249 176.117 -0.025 0.000 1.312 78 I CA -2.221 59.081 61.300 0.003 0.000 1.007 78 I CB 2.140 40.146 38.000 0.010 0.000 1.281 78 I HN -0.228 nan 8.210 nan 0.000 0.440 79 P HA 0.181 nan 4.420 nan 0.000 0.275 79 P C 0.428 177.644 177.300 -0.140 0.000 1.227 79 P CA -0.299 62.751 63.100 -0.083 0.000 0.781 79 P CB 0.980 32.641 31.700 -0.065 0.000 0.906 80 c N 1.396 119.834 118.600 -0.270 0.000 2.410 80 c HA -0.131 4.431 4.570 -0.013 0.000 0.281 80 c C 2.821 176.679 174.090 -0.387 0.000 1.318 80 c CA 1.754 57.778 56.329 -0.509 0.000 1.776 80 c CB -1.870 39.873 42.510 -1.278 0.000 1.942 80 c HN 0.698 nan 8.230 nan 0.000 0.508 81 S N 1.826 117.382 115.700 -0.239 0.000 2.419 81 S HA -0.069 4.393 4.470 -0.013 0.000 0.233 81 S C 1.906 176.490 174.600 -0.027 0.000 1.016 81 S CA 1.236 59.391 58.200 -0.075 0.000 0.974 81 S CB -0.466 62.713 63.200 -0.034 0.000 0.786 81 S HN 0.637 nan 8.310 nan 0.000 0.492 82 A N 1.813 124.607 122.820 -0.043 0.000 2.019 82 A HA 0.181 4.494 4.320 -0.013 0.000 0.219 82 A C 2.121 179.708 177.584 0.005 0.000 1.164 82 A CA 1.102 53.131 52.037 -0.014 0.000 0.644 82 A CB -0.759 18.230 19.000 -0.018 0.000 0.805 82 A HN 0.590 nan 8.150 nan 0.000 0.449 83 L N -0.687 120.542 121.223 0.010 0.000 2.610 83 L HA 0.051 4.383 4.340 -0.013 0.000 0.232 83 L C 1.412 178.334 176.870 0.088 0.000 1.149 83 L CA 0.207 55.077 54.840 0.050 0.000 0.872 83 L CB -0.162 41.949 42.059 0.086 0.000 0.992 83 L HN 0.378 nan 8.230 nan 0.000 0.447 84 L N -1.971 119.305 121.223 0.088 0.000 2.640 84 L HA 0.144 4.476 4.340 -0.013 0.000 0.230 84 L C 1.350 178.268 176.870 0.082 0.000 1.123 84 L CA -0.163 54.741 54.840 0.106 0.000 0.900 84 L CB 0.211 42.346 42.059 0.127 0.000 1.146 84 L HN 0.056 nan 8.230 nan 0.000 0.484 85 S N -0.427 115.310 115.700 0.061 0.000 2.576 85 S HA 0.012 4.474 4.470 -0.013 0.000 0.272 85 S C 1.501 176.147 174.600 0.076 0.000 1.352 85 S CA -0.134 58.098 58.200 0.053 0.000 1.021 85 S CB 1.207 64.428 63.200 0.035 0.000 0.887 85 S HN 0.194 nan 8.310 nan 0.000 0.542 86 S N 1.309 117.046 115.700 0.062 0.000 2.423 86 S HA -0.046 4.417 4.470 -0.013 0.000 0.231 86 S C 0.515 175.189 174.600 0.123 0.000 1.014 86 S CA 0.592 58.834 58.200 0.069 0.000 0.965 86 S CB -0.230 62.966 63.200 -0.007 0.000 0.785 86 S HN 0.814 nan 8.310 nan 0.000 0.495 87 D N 1.751 122.198 120.400 0.078 0.000 2.336 87 D HA 0.095 4.728 4.640 -0.013 0.000 0.249 87 D C 0.978 177.285 176.300 0.011 0.000 1.213 87 D CA -0.410 53.630 54.000 0.066 0.000 0.870 87 D CB 0.442 41.267 40.800 0.042 0.000 1.076 87 D HN 0.354 nan 8.370 nan 0.000 0.483 88 I N 0.932 121.471 120.570 -0.051 0.000 3.564 88 I HA -0.023 4.139 4.170 -0.013 0.000 0.294 88 I C 1.249 177.168 176.117 -0.330 0.000 1.289 88 I CA -0.170 61.015 61.300 -0.192 0.000 1.325 88 I CB -0.249 37.566 38.000 -0.308 0.000 1.039 88 I HN 0.085 nan 8.210 nan 0.000 0.474 89 T N 1.993 116.354 114.554 -0.322 0.000 2.624 89 T HA -0.254 4.088 4.350 -0.013 0.000 0.268 89 T C 2.136 176.743 174.700 -0.155 0.000 1.041 89 T CA 2.227 64.162 62.100 -0.276 0.000 1.159 89 T CB -0.310 68.549 68.868 -0.014 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 0.931 123.696 122.820 -0.091 0.000 1.930 90 A HA -0.064 4.249 4.320 -0.013 0.000 0.217 90 A C 2.633 180.174 177.584 -0.072 0.000 1.175 90 A CA 1.878 53.880 52.037 -0.058 0.000 0.627 90 A CB -0.801 18.184 19.000 -0.025 0.000 0.815 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 S N -0.564 115.082 115.700 -0.091 0.000 2.368 91 S HA -0.120 4.342 4.470 -0.013 0.000 0.225 91 S C 1.915 176.430 174.600 -0.143 0.000 1.030 91 S CA 1.409 59.560 58.200 -0.081 0.000 0.999 91 S CB -0.378 62.775 63.200 -0.079 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.530 122.301 119.914 -0.237 0.000 2.295 92 V HA -0.215 3.898 4.120 -0.013 0.000 0.246 92 V C 1.901 177.822 176.094 -0.288 0.000 1.049 92 V CA 1.749 63.852 62.300 -0.330 0.000 1.024 92 V CB -0.920 30.658 31.823 -0.409 0.000 0.648 92 V HN 0.508 nan 8.190 nan 0.000 0.447 93 N N -0.892 117.692 118.700 -0.194 0.000 2.104 93 N HA -0.241 4.492 4.740 -0.013 0.000 0.190 93 N C 1.945 177.387 175.510 -0.114 0.000 1.024 93 N CA 1.629 54.592 53.050 -0.144 0.000 0.853 93 N CB -0.309 38.134 38.487 -0.072 0.000 1.008 93 N HN 0.517 nan 8.380 nan 0.000 0.424 94 c N 0.925 119.476 118.600 -0.081 0.000 2.446 94 c HA 0.049 4.611 4.570 -0.013 0.000 0.277 94 c C 2.890 176.904 174.090 -0.127 0.000 1.275 94 c CA 0.976 57.270 56.329 -0.057 0.000 1.727 94 c CB -1.173 41.334 42.510 -0.005 0.000 2.010 94 c HN 0.479 nan 8.230 nan 0.000 0.486 95 A N 0.013 122.778 122.820 -0.092 0.000 1.972 95 A HA -0.177 4.135 4.320 -0.013 0.000 0.219 95 A C 2.205 179.788 177.584 -0.002 0.000 1.169 95 A CA 1.746 53.811 52.037 0.046 0.000 0.635 95 A CB -0.573 18.463 19.000 0.061 0.000 0.810 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.476 119.803 120.400 -0.201 0.000 2.147 96 K HA -0.103 4.209 4.320 -0.013 0.000 0.205 96 K C 1.909 178.528 176.600 0.031 0.000 1.049 96 K CA 1.147 57.293 56.287 -0.235 0.000 0.936 96 K CB -0.045 32.133 32.500 -0.537 0.000 0.722 96 K HN 0.200 nan 8.250 nan 0.000 0.446 97 K N 0.939 121.325 120.400 -0.024 0.000 2.057 97 K HA -0.047 4.265 4.320 -0.013 0.000 0.206 97 K C 2.070 178.637 176.600 -0.056 0.000 1.050 97 K CA 1.096 57.402 56.287 0.032 0.000 0.935 97 K CB -0.266 32.283 32.500 0.082 0.000 0.715 97 K HN 0.168 nan 8.250 nan 0.000 0.439 98 I N 0.364 120.721 120.570 -0.355 0.000 2.127 98 I HA -0.251 3.911 4.170 -0.013 0.000 0.241 98 I C 2.370 178.359 176.117 -0.213 0.000 1.075 98 I CA 1.003 61.923 61.300 -0.633 0.000 1.334 98 I CB -0.413 36.934 38.000 -1.088 0.000 1.040 98 I HN -0.111 nan 8.210 nan 0.000 0.405 99 V N -0.119 119.808 119.914 0.021 0.000 2.913 99 V HA -0.200 3.912 4.120 -0.013 0.000 0.260 99 V C 2.292 178.477 176.094 0.151 0.000 1.098 99 V CA 2.004 64.387 62.300 0.138 0.000 1.121 99 V CB -0.077 31.962 31.823 0.360 0.000 0.714 99 V HN 0.370 nan 8.190 nan 0.000 0.487 100 S N -0.513 115.282 115.700 0.159 0.000 2.496 100 S HA -0.111 4.352 4.470 -0.013 0.000 0.224 100 S C 1.488 176.145 174.600 0.094 0.000 0.996 100 S CA 1.001 59.288 58.200 0.144 0.000 0.927 100 S CB -0.257 63.043 63.200 0.166 0.000 0.774 100 S HN 0.775 nan 8.310 nan 0.000 0.524 101 D N 0.341 120.789 120.400 0.079 0.000 2.403 101 D HA 0.075 4.707 4.640 -0.013 0.000 0.227 101 D C 1.326 177.648 176.300 0.036 0.000 0.995 101 D CA 1.125 55.170 54.000 0.074 0.000 0.928 101 D CB -0.131 40.746 40.800 0.130 0.000 0.887 101 D HN 0.443 nan 8.370 nan 0.000 0.529 102 G N -0.156 108.664 108.800 0.034 0.000 3.131 102 G HA2 -0.260 3.693 3.960 -0.013 0.000 0.198 102 G HA3 -0.260 3.693 3.960 -0.013 0.000 0.198 102 G C 0.876 175.790 174.900 0.023 0.000 1.435 102 G CA 0.011 45.124 45.100 0.021 0.000 1.016 102 G HN 0.350 nan 8.290 nan 0.000 0.499 103 N N 1.914 120.616 118.700 0.003 0.000 2.322 103 N HA 0.413 5.145 4.740 -0.013 0.000 0.194 103 N C 1.440 176.968 175.510 0.029 0.000 1.126 103 N CA 0.803 53.863 53.050 0.018 0.000 0.845 103 N CB 0.753 39.240 38.487 0.000 0.000 0.976 103 N HN 1.220 nan 8.380 nan 0.000 0.475 104 G N 1.963 110.777 108.800 0.023 0.000 2.574 104 G HA2 -0.389 3.563 3.960 -0.013 0.000 0.286 104 G HA3 -0.389 3.563 3.960 -0.013 0.000 0.286 104 G C 0.731 175.502 174.900 -0.215 0.000 1.212 104 G CA 0.253 45.357 45.100 0.007 0.000 0.979 104 G HN 0.175 nan 8.290 nan 0.000 0.557 105 M N 1.532 120.764 119.600 -0.613 0.000 2.619 105 M HA 0.018 4.490 4.480 -0.013 0.000 0.251 105 M C 2.073 178.269 176.300 -0.173 0.000 1.106 105 M CA 0.666 55.468 55.300 -0.829 0.000 1.086 105 M CB -0.410 30.719 32.600 -2.451 0.000 1.465 105 M HN 0.481 nan 8.290 nan 0.000 0.506 106 N N 1.104 119.833 118.700 0.049 0.000 2.443 106 N HA -0.087 4.645 4.740 -0.013 0.000 0.184 106 N C 1.598 177.164 175.510 0.094 0.000 1.037 106 N CA 1.077 54.280 53.050 0.255 0.000 0.896 106 N CB -0.057 38.554 38.487 0.207 0.000 0.959 106 N HN 0.345 nan 8.380 nan 0.000 0.442 107 A N 0.326 123.092 122.820 -0.090 0.000 2.019 107 A HA -0.113 4.200 4.320 -0.013 0.000 0.219 107 A C 0.679 178.081 177.584 -0.304 0.000 1.164 107 A CA 0.563 52.424 52.037 -0.294 0.000 0.644 107 A CB -0.226 18.387 19.000 -0.645 0.000 0.805 107 A HN 0.289 nan 8.150 nan 0.000 0.449 108 W N -0.111 121.183 121.300 -0.011 0.000 2.311 108 W HA 0.351 5.003 4.660 -0.012 0.000 0.317 108 W C 1.145 177.736 176.519 0.121 0.000 1.065 108 W CA -0.719 56.652 57.345 0.043 0.000 1.364 108 W CB 1.035 30.496 29.460 0.002 0.000 1.233 108 W HN 0.053 nan 8.180 nan 0.000 0.409 109 V N 4.980 125.031 119.914 0.228 0.000 2.332 109 V HA -0.314 3.799 4.120 -0.013 0.000 0.248 109 V C 2.026 178.210 176.094 0.149 0.000 1.055 109 V CA 3.037 65.433 62.300 0.160 0.000 1.038 109 V CB -0.361 31.522 31.823 0.099 0.000 0.651 109 V HN 0.601 nan 8.190 nan 0.000 0.450 110 A N -1.320 121.607 122.820 0.178 0.000 1.972 110 A HA -0.246 4.066 4.320 -0.013 0.000 0.219 110 A C 1.920 179.568 177.584 0.108 0.000 1.169 110 A CA 1.776 53.880 52.037 0.111 0.000 0.635 110 A CB -1.025 18.060 19.000 0.141 0.000 0.810 110 A HN 0.885 nan 8.150 nan 0.000 0.446 111 W N 0.555 121.886 121.300 0.052 0.000 2.355 111 W HA -0.158 4.494 4.660 -0.014 0.000 0.309 111 W C 2.400 178.920 176.519 0.000 0.000 1.206 111 W CA 1.974 59.316 57.345 -0.005 0.000 1.284 111 W CB -0.182 29.242 29.460 -0.061 0.000 1.145 111 W HN 0.273 nan 8.180 nan 0.000 0.502 112 R N 0.187 120.748 120.500 0.101 0.000 2.081 112 R HA -0.176 4.157 4.340 -0.013 0.000 0.235 112 R C 1.768 177.930 176.300 -0.230 0.000 1.131 112 R CA 1.894 57.923 56.100 -0.119 0.000 0.960 112 R CB -0.540 29.828 30.300 0.114 0.000 0.856 112 R HN 0.185 nan 8.270 nan 0.000 0.436 113 N N 0.001 118.616 118.700 -0.142 0.000 2.376 113 N HA -0.043 4.690 4.740 -0.013 0.000 0.177 113 N C 1.067 176.440 175.510 -0.228 0.000 1.024 113 N CA 0.928 53.884 53.050 -0.156 0.000 0.893 113 N CB 0.198 38.624 38.487 -0.102 0.000 0.980 113 N HN 0.299 nan 8.380 nan 0.000 0.439 114 R N -1.438 118.894 120.500 -0.280 0.000 2.469 114 R HA 0.326 4.658 4.340 -0.013 0.000 0.250 114 R C 0.963 177.115 176.300 -0.247 0.000 0.909 114 R CA 0.068 55.958 56.100 -0.349 0.000 1.050 114 R CB 0.463 30.388 30.300 -0.624 0.000 1.256 114 R HN 0.145 nan 8.270 nan 0.000 0.550 115 c N 0.716 119.100 118.600 -0.359 0.000 2.378 115 c HA 0.183 4.745 4.570 -0.013 0.000 0.389 115 c C 1.102 174.867 174.090 -0.541 0.000 1.394 115 c CA -0.407 55.701 56.329 -0.369 0.000 2.275 115 c CB 0.085 42.321 42.510 -0.456 0.000 2.567 115 c HN 0.265 nan 8.230 nan 0.000 0.556 116 K N 1.316 121.069 120.400 -1.079 0.000 2.504 116 K HA 0.253 4.566 4.320 -0.013 0.000 0.278 116 K C 1.072 177.438 176.600 -0.390 0.000 1.025 116 K CA 1.275 56.974 56.287 -0.981 0.000 1.093 116 K CB -0.252 31.547 32.500 -1.169 0.000 0.873 116 K HN 0.702 nan 8.250 nan 0.000 0.483 117 G N 2.620 111.304 108.800 -0.194 0.000 2.153 117 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.252 117 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.252 117 G C 0.116 174.985 174.900 -0.052 0.000 0.994 117 G CA 0.761 45.810 45.100 -0.085 0.000 0.698 117 G HN 0.861 nan 8.290 nan 0.000 0.521 118 T N -2.838 111.694 114.554 -0.036 0.000 2.937 118 T HA 0.561 4.903 4.350 -0.013 0.000 0.283 118 T C -0.097 174.642 174.700 0.066 0.000 1.012 118 T CA 0.140 62.250 62.100 0.018 0.000 0.997 118 T CB 2.108 71.002 68.868 0.043 0.000 1.136 118 T HN 0.141 nan 8.240 nan 0.000 0.551 119 D N 1.405 121.848 120.400 0.071 0.000 2.508 119 D HA 0.112 4.744 4.640 -0.013 0.000 0.224 119 D C 1.594 177.976 176.300 0.137 0.000 1.171 119 D CA -0.444 53.602 54.000 0.076 0.000 1.006 119 D CB -0.306 40.514 40.800 0.033 0.000 1.073 119 D HN 0.526 nan 8.370 nan 0.000 0.513 120 V N 1.128 121.167 119.914 0.208 0.000 2.913 120 V HA -0.177 3.935 4.120 -0.013 0.000 0.260 120 V C 1.872 178.166 176.094 0.333 0.000 1.098 120 V CA 1.054 63.578 62.300 0.373 0.000 1.121 120 V CB -0.623 31.401 31.823 0.334 0.000 0.714 120 V HN 0.416 nan 8.190 nan 0.000 0.487 121 Q N 0.450 120.362 119.800 0.186 0.000 2.291 121 Q HA -0.094 4.238 4.340 -0.013 0.000 0.206 121 Q C 2.415 178.471 176.000 0.093 0.000 0.976 121 Q CA 1.533 57.419 55.803 0.139 0.000 0.875 121 Q CB -0.259 28.531 28.738 0.086 0.000 0.927 121 Q HN 0.815 nan 8.270 nan 0.000 0.450 122 A N -0.152 122.679 122.820 0.019 0.000 1.978 122 A HA -0.193 4.120 4.320 -0.013 0.000 0.220 122 A C 1.419 178.888 177.584 -0.193 0.000 1.170 122 A CA 1.081 53.032 52.037 -0.143 0.000 0.636 122 A CB -0.984 17.840 19.000 -0.293 0.000 0.810 122 A HN 0.524 nan 8.150 nan 0.000 0.448 123 W N 0.042 121.384 121.300 0.070 0.000 2.465 123 W HA 0.018 4.669 4.660 -0.015 0.000 0.268 123 W C 1.660 178.217 176.519 0.063 0.000 1.242 123 W CA 0.995 58.386 57.345 0.078 0.000 1.248 123 W CB -0.216 29.302 29.460 0.097 0.000 1.118 123 W HN 0.522 nan 8.180 nan 0.000 0.587 124 I N -2.091 118.606 120.570 0.212 0.000 4.082 124 I HA 0.304 4.466 4.170 -0.013 0.000 0.337 124 I C 1.110 177.272 176.117 0.074 0.000 1.352 124 I CA -0.565 60.819 61.300 0.140 0.000 1.097 124 I CB -0.396 37.685 38.000 0.135 0.000 1.048 124 I HN -0.305 nan 8.210 nan 0.000 0.393 125 R N 2.373 122.899 120.500 0.043 0.000 2.538 125 R HA 0.286 4.618 4.340 -0.013 0.000 0.282 125 R C 1.252 177.558 176.300 0.010 0.000 1.009 125 R CA 1.390 57.498 56.100 0.012 0.000 1.063 125 R CB 0.185 30.473 30.300 -0.020 0.000 0.945 125 R HN 0.571 nan 8.270 nan 0.000 0.414 126 G N 2.763 111.569 108.800 0.011 0.000 2.179 126 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.260 126 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.260 126 G C 0.009 174.918 174.900 0.015 0.000 0.977 126 G CA 0.144 45.250 45.100 0.009 0.000 0.641 126 G HN 0.688 nan 8.290 nan 0.000 0.533 127 c N 0.330 118.944 118.600 0.023 0.000 2.466 127 c HA 0.645 5.207 4.570 -0.013 0.000 0.379 127 c C 1.188 175.290 174.090 0.020 0.000 1.251 127 c CA -0.757 55.586 56.329 0.024 0.000 2.263 127 c CB 0.973 43.502 42.510 0.031 0.000 2.511 127 c HN 0.569 nan 8.230 nan 0.000 0.573 128 R N 2.316 122.826 120.500 0.016 0.000 2.325 128 R HA 0.538 4.871 4.340 -0.013 0.000 0.323 128 R C -0.911 175.398 176.300 0.015 0.000 1.177 128 R CA 0.089 56.197 56.100 0.014 0.000 1.018 128 R CB -0.259 30.047 30.300 0.010 0.000 1.070 128 R HN 0.700 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502