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 2hso_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 0.000 176.574 176.600 -0.043 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 2 V N 5.224 125.069 119.914 -0.116 0.000 2.372 2 V HA 0.344 4.458 4.120 -0.011 0.000 0.261 2 V C -0.348 175.685 176.094 -0.102 0.000 1.055 2 V CA -0.145 62.147 62.300 -0.014 0.000 0.930 2 V CB -0.269 31.555 31.823 0.002 0.000 1.031 2 V HN 0.506 nan 8.190 nan 0.000 0.479 3 F N 3.048 123.043 119.950 0.076 0.000 2.394 3 F HA 0.646 5.176 4.527 0.004 0.000 0.340 3 F C 1.165 176.986 175.800 0.035 0.000 1.105 3 F CA 0.133 58.127 58.000 -0.010 0.000 1.124 3 F CB 1.370 40.286 39.000 -0.139 0.000 1.145 3 F HN 0.556 nan 8.300 nan 0.000 0.505 4 G N 2.396 111.291 108.800 0.158 0.000 2.580 4 G HA2 0.256 4.209 3.960 -0.011 0.000 0.278 4 G HA3 0.256 4.209 3.960 -0.011 0.000 0.278 4 G C 0.732 175.673 174.900 0.068 0.000 1.212 4 G CA -0.499 44.695 45.100 0.156 0.000 0.939 4 G HN 0.695 nan 8.290 nan 0.000 0.513 5 R N -0.874 119.750 120.500 0.207 0.000 2.088 5 R HA -0.109 4.224 4.340 -0.011 0.000 0.232 5 R C 2.387 178.716 176.300 0.048 0.000 1.136 5 R CA 2.369 58.603 56.100 0.223 0.000 0.926 5 R CB -1.170 29.291 30.300 0.270 0.000 0.837 5 R HN 0.439 nan 8.270 nan 0.000 0.429 6 c N 0.570 119.210 118.600 0.067 0.000 2.432 6 c HA 0.036 4.599 4.570 -0.011 0.000 0.282 6 c C 2.451 176.556 174.090 0.026 0.000 1.388 6 c CA 0.805 57.160 56.329 0.044 0.000 1.777 6 c CB -0.883 41.655 42.510 0.047 0.000 1.882 6 c HN 0.670 nan 8.230 nan 0.000 0.520 7 E N 0.301 120.524 120.200 0.037 0.000 2.042 7 E HA -0.121 4.222 4.350 -0.011 0.000 0.189 7 E C 2.026 178.662 176.600 0.060 0.000 0.974 7 E CA 0.587 57.043 56.400 0.093 0.000 0.806 7 E CB -0.129 29.663 29.700 0.153 0.000 0.769 7 E HN 0.406 nan 8.360 nan 0.000 0.451 8 L N 0.775 121.942 121.223 -0.093 0.000 2.141 8 L HA 0.038 4.371 4.340 -0.011 0.000 0.209 8 L C 2.099 178.803 176.870 -0.277 0.000 1.094 8 L CA 1.975 56.586 54.840 -0.382 0.000 0.763 8 L CB -0.538 41.042 42.059 -0.799 0.000 0.908 8 L HN 0.169 nan 8.230 nan 0.000 0.437 9 A N -0.558 122.149 122.820 -0.190 0.000 1.930 9 A HA -0.006 4.308 4.320 -0.011 0.000 0.217 9 A C 2.429 179.975 177.584 -0.063 0.000 1.175 9 A CA 1.476 53.452 52.037 -0.102 0.000 0.627 9 A CB -0.984 18.000 19.000 -0.026 0.000 0.815 9 A HN 0.528 nan 8.150 nan 0.000 0.443 10 A N -0.227 122.568 122.820 -0.042 0.000 1.930 10 A HA 0.236 4.549 4.320 -0.011 0.000 0.217 10 A C 2.429 179.995 177.584 -0.029 0.000 1.175 10 A CA 1.829 53.852 52.037 -0.024 0.000 0.627 10 A CB -0.803 18.194 19.000 -0.005 0.000 0.815 10 A HN 0.966 nan 8.150 nan 0.000 0.443 11 A N -0.833 121.982 122.820 -0.009 0.000 1.968 11 A HA 0.043 4.356 4.320 -0.011 0.000 0.217 11 A C 2.181 179.862 177.584 0.161 0.000 1.169 11 A CA 1.427 53.519 52.037 0.091 0.000 0.638 11 A CB -0.447 18.641 19.000 0.147 0.000 0.812 11 A HN 0.498 nan 8.150 nan 0.000 0.446 12 M N -1.079 118.504 119.600 -0.029 0.000 2.319 12 M HA -0.090 4.383 4.480 -0.011 0.000 0.265 12 M C 2.153 178.368 176.300 -0.143 0.000 1.068 12 M CA 1.493 56.723 55.300 -0.117 0.000 1.118 12 M CB -0.202 32.267 32.600 -0.219 0.000 1.395 12 M HN 0.422 nan 8.290 nan 0.000 0.435 13 K N 0.782 121.118 120.400 -0.105 0.000 2.002 13 K HA -0.188 4.126 4.320 -0.011 0.000 0.209 13 K C 2.100 178.626 176.600 -0.123 0.000 1.048 13 K CA 1.478 57.704 56.287 -0.103 0.000 0.930 13 K CB -0.141 32.322 32.500 -0.062 0.000 0.714 13 K HN 0.128 nan 8.250 nan 0.000 0.438 14 R N -0.374 120.038 120.500 -0.147 0.000 2.193 14 R HA -0.140 4.193 4.340 -0.011 0.000 0.229 14 R C 1.163 177.263 176.300 -0.332 0.000 1.110 14 R CA 1.682 57.638 56.100 -0.240 0.000 0.988 14 R CB -0.172 29.945 30.300 -0.305 0.000 0.871 14 R HN 0.421 nan 8.270 nan 0.000 0.458 15 H N -1.401 117.568 119.070 -0.168 0.000 2.551 15 H HA 0.177 4.725 4.556 -0.013 0.000 0.266 15 H C 0.985 176.171 175.328 -0.237 0.000 0.977 15 H CA 0.848 56.777 56.048 -0.198 0.000 1.163 15 H CB 0.788 30.414 29.762 -0.226 0.000 1.381 15 H HN 0.539 nan 8.280 nan 0.000 0.581 16 G N 0.316 109.020 108.800 -0.161 0.000 2.132 16 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.234 16 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.234 16 G C 0.896 175.634 174.900 -0.271 0.000 0.989 16 G CA 0.302 45.295 45.100 -0.178 0.000 0.676 16 G HN 0.402 nan 8.290 nan 0.000 0.522 17 L N 0.144 121.147 121.223 -0.366 0.000 2.492 17 L HA 0.141 4.474 4.340 -0.011 0.000 0.223 17 L C 1.292 177.883 176.870 -0.465 0.000 1.132 17 L CA 0.412 54.871 54.840 -0.634 0.000 0.850 17 L CB -0.026 41.446 42.059 -0.979 0.000 0.966 17 L HN 0.280 nan 8.230 nan 0.000 0.454 18 D N 1.492 121.760 120.400 -0.220 0.000 2.412 18 D HA -0.079 4.554 4.640 -0.011 0.000 0.257 18 D C 0.402 176.710 176.300 0.014 0.000 1.217 18 D CA 0.345 54.296 54.000 -0.082 0.000 0.897 18 D CB 0.095 40.869 40.800 -0.043 0.000 1.132 18 D HN 0.069 nan 8.370 nan 0.000 0.493 19 N N 2.965 121.730 118.700 0.108 0.000 2.716 19 N HA -0.318 4.415 4.740 -0.011 0.000 0.250 19 N C -0.948 174.647 175.510 0.141 0.000 1.033 19 N CA 0.402 53.547 53.050 0.158 0.000 0.727 19 N CB -1.442 37.095 38.487 0.083 0.000 0.950 19 N HN 0.516 nan 8.380 nan 0.000 0.541 20 Y N 1.442 121.787 120.300 0.074 0.000 2.359 20 Y HA 0.148 4.692 4.550 -0.010 0.000 0.334 20 Y C 1.280 177.312 175.900 0.220 0.000 1.058 20 Y CA -0.046 58.082 58.100 0.046 0.000 1.244 20 Y CB 0.595 38.978 38.460 -0.128 0.000 1.187 20 Y HN 0.108 nan 8.280 nan 0.000 0.510 21 R N 4.026 124.186 120.500 -0.566 0.000 3.641 21 R HA -0.219 4.114 4.340 -0.011 0.000 0.286 21 R C 1.088 177.124 176.300 -0.439 0.000 1.153 21 R CA 0.978 56.832 56.100 -0.411 0.000 0.775 21 R CB -2.180 28.038 30.300 -0.136 0.000 1.215 21 R HN 1.412 nan 8.270 nan 0.000 0.474 22 G N -1.154 107.504 108.800 -0.238 0.000 2.245 22 G HA2 -0.410 3.543 3.960 -0.011 0.000 0.264 22 G HA3 -0.410 3.543 3.960 -0.011 0.000 0.264 22 G C 0.176 175.044 174.900 -0.054 0.000 0.985 22 G CA 0.698 45.697 45.100 -0.168 0.000 0.625 22 G HN 0.465 nan 8.290 nan 0.000 0.536 23 Y N 2.886 123.254 120.300 0.114 0.000 2.569 23 Y HA 0.372 4.915 4.550 -0.011 0.000 0.332 23 Y C 1.591 177.633 175.900 0.236 0.000 1.120 23 Y CA 0.066 58.207 58.100 0.068 0.000 1.416 23 Y CB 0.542 38.883 38.460 -0.198 0.000 1.210 23 Y HN 0.377 nan 8.280 nan 0.000 0.528 24 S N 3.001 118.848 115.700 0.244 0.000 2.573 24 S HA -0.023 4.440 4.470 -0.011 0.000 0.277 24 S C 0.966 175.748 174.600 0.303 0.000 1.346 24 S CA -0.885 57.449 58.200 0.222 0.000 1.034 24 S CB 0.893 64.185 63.200 0.153 0.000 0.879 24 S HN 0.769 nan 8.310 nan 0.000 0.528 25 L N 2.690 124.094 121.223 0.302 0.000 2.131 25 L HA 0.115 4.449 4.340 -0.011 0.000 0.210 25 L C 2.309 179.312 176.870 0.221 0.000 1.092 25 L CA 2.237 57.289 54.840 0.353 0.000 0.759 25 L CB -1.320 40.826 42.059 0.144 0.000 0.903 25 L HN 0.979 nan 8.230 nan 0.000 0.435 26 G N -0.948 107.928 108.800 0.126 0.000 2.443 26 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.219 26 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.219 26 G C 1.447 176.190 174.900 -0.262 0.000 1.131 26 G CA 0.662 45.806 45.100 0.073 0.000 0.775 26 G HN 0.460 nan 8.290 nan 0.000 0.547 27 N N 0.321 118.857 118.700 -0.272 0.000 2.084 27 N HA -0.118 4.615 4.740 -0.011 0.000 0.190 27 N C 1.996 177.070 175.510 -0.726 0.000 1.030 27 N CA 1.268 53.994 53.050 -0.540 0.000 0.849 27 N CB -0.305 37.731 38.487 -0.753 0.000 1.012 27 N HN 0.573 nan 8.380 nan 0.000 0.423 28 W N 1.347 122.383 121.300 -0.440 0.000 2.388 28 W HA -0.048 4.605 4.660 -0.012 0.000 0.294 28 W C 2.361 178.629 176.519 -0.420 0.000 1.212 28 W CA 0.088 57.156 57.345 -0.462 0.000 1.271 28 W CB -0.728 28.522 29.460 -0.350 0.000 1.126 28 W HN -0.180 nan 8.180 nan 0.000 0.535 29 V N -0.180 119.634 119.914 -0.166 0.000 2.307 29 V HA -0.347 3.766 4.120 -0.011 0.000 0.245 29 V C 2.210 178.057 176.094 -0.412 0.000 1.045 29 V CA 1.815 63.997 62.300 -0.196 0.000 1.024 29 V CB -1.343 30.414 31.823 -0.110 0.000 0.651 29 V HN 0.455 nan 8.190 nan 0.000 0.449 30 c N 0.625 118.619 118.600 -1.009 0.000 2.425 30 c HA -0.070 4.493 4.570 -0.011 0.000 0.277 30 c C 3.017 176.581 174.090 -0.877 0.000 1.280 30 c CA 0.883 56.341 56.329 -1.452 0.000 1.744 30 c CB -1.206 40.066 42.510 -2.062 0.000 1.989 30 c HN 0.564 nan 8.230 nan 0.000 0.491 31 A N 0.126 122.594 122.820 -0.587 0.000 1.968 31 A HA 0.258 4.572 4.320 -0.011 0.000 0.217 31 A C 2.451 179.901 177.584 -0.222 0.000 1.169 31 A CA 1.769 53.575 52.037 -0.385 0.000 0.638 31 A CB -0.976 17.665 19.000 -0.598 0.000 0.812 31 A HN 0.843 nan 8.150 nan 0.000 0.446 32 A N -0.141 122.580 122.820 -0.165 0.000 1.969 32 A HA -0.081 4.232 4.320 -0.011 0.000 0.218 32 A C 2.038 179.704 177.584 0.137 0.000 1.169 32 A CA 2.131 54.195 52.037 0.046 0.000 0.635 32 A CB -0.299 18.759 19.000 0.097 0.000 0.810 32 A HN 0.433 nan 8.150 nan 0.000 0.445 33 K N -0.972 119.384 120.400 -0.073 0.000 2.103 33 K HA 0.008 4.321 4.320 -0.011 0.000 0.204 33 K C 1.334 177.955 176.600 0.035 0.000 1.052 33 K CA 1.355 57.379 56.287 -0.437 0.000 0.945 33 K CB -0.407 31.735 32.500 -0.596 0.000 0.722 33 K HN 0.322 nan 8.250 nan 0.000 0.443 34 F N 1.265 121.142 119.950 -0.121 0.000 2.270 34 F HA 0.140 4.659 4.527 -0.012 0.000 0.295 34 F C 2.046 177.834 175.800 -0.020 0.000 1.087 34 F CA 0.711 58.677 58.000 -0.057 0.000 1.365 34 F CB -0.461 38.520 39.000 -0.031 0.000 1.056 34 F HN 0.089 nan 8.300 nan 0.000 0.506 35 E N -0.113 120.191 120.200 0.173 0.000 2.122 35 E HA -0.053 4.290 4.350 -0.011 0.000 0.190 35 E C 1.821 178.488 176.600 0.111 0.000 0.977 35 E CA 1.471 57.960 56.400 0.147 0.000 0.820 35 E CB -0.125 29.685 29.700 0.183 0.000 0.770 35 E HN 0.377 nan 8.360 nan 0.000 0.462 36 S N -0.300 115.460 115.700 0.100 0.000 2.666 36 S HA 0.081 4.545 4.470 -0.011 0.000 0.239 36 S C 0.489 175.135 174.600 0.076 0.000 1.031 36 S CA 0.013 58.267 58.200 0.091 0.000 1.015 36 S CB 0.195 63.459 63.200 0.105 0.000 0.981 36 S HN 0.082 nan 8.310 nan 0.000 0.547 37 N N 1.531 120.246 118.700 0.025 0.000 2.727 37 N HA -0.233 4.500 4.740 -0.011 0.000 0.249 37 N C -0.552 174.918 175.510 -0.067 0.000 1.048 37 N CA 0.726 53.721 53.050 -0.091 0.000 0.714 37 N CB -2.432 36.043 38.487 -0.021 0.000 0.959 37 N HN 0.451 nan 8.380 nan 0.000 0.544 38 F N -3.439 116.560 119.950 0.081 0.000 3.093 38 F HA -0.271 4.249 4.527 -0.012 0.000 0.287 38 F C 0.855 176.743 175.800 0.147 0.000 0.882 38 F CA 0.720 58.780 58.000 0.101 0.000 1.063 38 F CB -2.203 36.885 39.000 0.147 0.000 1.097 38 F HN 0.468 nan 8.300 nan 0.000 0.604 39 N N 0.265 119.128 118.700 0.272 0.000 2.438 39 N HA 0.301 5.034 4.740 -0.011 0.000 0.282 39 N C 0.974 176.593 175.510 0.181 0.000 1.037 39 N CA 0.730 53.904 53.050 0.207 0.000 0.942 39 N CB 1.557 40.122 38.487 0.130 0.000 1.136 39 N HN 0.154 nan 8.380 nan 0.000 0.481 40 T N 1.806 116.481 114.554 0.200 0.000 3.044 40 T HA 0.117 4.460 4.350 -0.011 0.000 0.250 40 T C 0.903 175.670 174.700 0.110 0.000 1.081 40 T CA 0.828 63.017 62.100 0.147 0.000 1.040 40 T CB 0.114 69.099 68.868 0.194 0.000 0.962 40 T HN 0.565 nan 8.240 nan 0.000 0.506 41 Q N 0.569 120.429 119.800 0.100 0.000 2.392 41 Q HA 0.400 4.733 4.340 -0.011 0.000 0.203 41 Q C 0.788 176.817 176.000 0.048 0.000 0.917 41 Q CA -0.164 55.682 55.803 0.072 0.000 0.939 41 Q CB 0.316 29.090 28.738 0.060 0.000 1.063 41 Q HN 0.527 nan 8.270 nan 0.000 0.516 42 A N 1.895 124.746 122.820 0.051 0.000 2.491 42 A HA 0.254 4.567 4.320 -0.011 0.000 0.261 42 A C 0.173 177.746 177.584 -0.019 0.000 1.101 42 A CA 0.274 52.325 52.037 0.023 0.000 0.772 42 A CB -0.041 18.986 19.000 0.044 0.000 1.043 42 A HN 0.199 nan 8.150 nan 0.000 0.501 43 T N 1.018 115.528 114.554 -0.073 0.000 2.952 43 T HA 0.646 4.989 4.350 -0.011 0.000 0.305 43 T C -0.890 173.717 174.700 -0.156 0.000 1.064 43 T CA -1.077 60.911 62.100 -0.186 0.000 1.008 43 T CB 1.445 70.102 68.868 -0.352 0.000 1.078 43 T HN 0.582 nan 8.240 nan 0.000 0.459 44 N N 1.013 119.618 118.700 -0.157 0.000 2.229 44 N HA 0.441 5.175 4.740 -0.011 0.000 0.298 44 N C -1.015 174.443 175.510 -0.086 0.000 1.114 44 N CA -0.901 52.094 53.050 -0.091 0.000 0.776 44 N CB 2.838 41.300 38.487 -0.041 0.000 1.501 44 N HN 0.581 nan 8.380 nan 0.000 0.474 45 R N 1.528 121.997 120.500 -0.053 0.000 2.370 45 R HA 0.154 4.488 4.340 -0.011 0.000 0.309 45 R C -0.498 175.798 176.300 -0.007 0.000 1.059 45 R CA 0.007 56.090 56.100 -0.028 0.000 0.981 45 R CB -0.301 29.990 30.300 -0.016 0.000 0.972 45 R HN 0.425 nan 8.270 nan 0.000 0.437 46 N N 2.130 120.835 118.700 0.008 0.000 2.514 46 N HA 0.004 4.737 4.740 -0.011 0.000 0.277 46 N C 0.562 176.087 175.510 0.025 0.000 1.126 46 N CA 0.452 53.516 53.050 0.023 0.000 0.978 46 N CB 1.701 40.213 38.487 0.042 0.000 1.106 46 N HN 0.789 nan 8.380 nan 0.000 0.461 47 T N -1.947 112.621 114.554 0.023 0.000 2.881 47 T HA -0.166 4.178 4.350 -0.011 0.000 0.270 47 T C 0.922 175.637 174.700 0.025 0.000 1.068 47 T CA 1.009 63.121 62.100 0.021 0.000 1.131 47 T CB -0.084 68.795 68.868 0.018 0.000 0.871 47 T HN 0.592 nan 8.240 nan 0.000 0.479 48 D N 0.971 121.391 120.400 0.034 0.000 2.363 48 D HA 0.158 4.791 4.640 -0.011 0.000 0.226 48 D C 1.623 177.947 176.300 0.039 0.000 1.020 48 D CA 0.703 54.725 54.000 0.037 0.000 0.892 48 D CB -0.620 40.209 40.800 0.047 0.000 0.900 48 D HN 0.672 nan 8.370 nan 0.000 0.531 49 G N 0.553 109.377 108.800 0.039 0.000 2.176 49 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.232 49 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.232 49 G C 0.383 175.317 174.900 0.057 0.000 0.986 49 G CA 0.332 45.457 45.100 0.041 0.000 0.643 49 G HN 0.733 nan 8.290 nan 0.000 0.522 50 S N -0.567 115.174 115.700 0.068 0.000 2.707 50 S HA 0.845 5.308 4.470 -0.011 0.000 0.276 50 S C -0.002 174.654 174.600 0.094 0.000 1.179 50 S CA 0.457 58.714 58.200 0.095 0.000 0.992 50 S CB 2.178 65.441 63.200 0.106 0.000 1.030 50 S HN 0.687 nan 8.310 nan 0.000 0.554 51 T N 1.117 115.762 114.554 0.153 0.000 2.893 51 T HA 0.479 4.822 4.350 -0.011 0.000 0.291 51 T C -1.601 173.149 174.700 0.084 0.000 1.028 51 T CA -0.705 61.436 62.100 0.067 0.000 0.995 51 T CB 1.333 70.195 68.868 -0.010 0.000 1.051 51 T HN 0.584 nan 8.240 nan 0.000 0.470 52 D N 1.453 121.807 120.400 -0.076 0.000 2.277 52 D HA 0.422 5.055 4.640 -0.011 0.000 0.249 52 D C -0.872 175.333 176.300 -0.158 0.000 1.134 52 D CA 0.300 54.284 54.000 -0.027 0.000 0.863 52 D CB 0.529 41.312 40.800 -0.029 0.000 1.143 52 D HN 0.388 nan 8.370 nan 0.000 0.458 53 Y N 0.328 120.643 120.300 0.025 0.000 2.536 53 Y HA 0.545 5.088 4.550 -0.013 0.000 0.347 53 Y C 0.995 176.911 175.900 0.026 0.000 1.000 53 Y CA -0.476 57.640 58.100 0.026 0.000 1.051 53 Y CB 2.319 40.792 38.460 0.022 0.000 1.259 53 Y HN 0.598 nan 8.280 nan 0.000 0.468 54 G N 1.396 110.306 108.800 0.184 0.000 2.781 54 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.683 54 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.683 54 G C 0.302 175.253 174.900 0.084 0.000 1.390 54 G CA -0.146 45.021 45.100 0.113 0.000 0.850 54 G HN 0.949 nan 8.290 nan 0.000 0.557 55 I N -0.082 120.516 120.570 0.048 0.000 2.493 55 I HA 0.054 4.217 4.170 -0.011 0.000 0.254 55 I C 2.231 178.380 176.117 0.053 0.000 1.160 55 I CA 1.072 62.396 61.300 0.040 0.000 1.445 55 I CB -0.117 37.862 38.000 -0.036 0.000 1.086 55 I HN 0.458 nan 8.210 nan 0.000 0.433 56 L N 0.798 122.061 121.223 0.066 0.000 2.599 56 L HA 0.051 4.384 4.340 -0.011 0.000 0.230 56 L C 0.496 177.551 176.870 0.308 0.000 1.141 56 L CA 0.084 55.012 54.840 0.147 0.000 0.877 56 L CB -0.179 41.988 42.059 0.181 0.000 1.009 56 L HN 0.294 nan 8.230 nan 0.000 0.447 57 Q N 0.589 120.499 119.800 0.185 0.000 2.439 57 Q HA -0.207 4.126 4.340 -0.011 0.000 0.325 57 Q C -0.182 175.889 176.000 0.117 0.000 1.372 57 Q CA 0.944 56.838 55.803 0.152 0.000 0.909 57 Q CB -1.889 26.938 28.738 0.149 0.000 1.167 57 Q HN 0.486 nan 8.270 nan 0.000 0.418 58 I N 1.201 121.828 120.570 0.095 0.000 2.496 58 I HA 0.040 4.203 4.170 -0.011 0.000 0.285 58 I C 1.050 177.182 176.117 0.025 0.000 1.080 58 I CA -0.254 61.015 61.300 -0.053 0.000 1.404 58 I CB 0.565 38.509 38.000 -0.094 0.000 1.403 58 I HN 0.076 nan 8.210 nan 0.000 0.539 59 N N 3.796 122.482 118.700 -0.023 0.000 2.488 59 N HA 0.028 4.761 4.740 -0.011 0.000 0.274 59 N C 0.899 176.523 175.510 0.190 0.000 1.111 59 N CA -0.081 53.032 53.050 0.105 0.000 0.974 59 N CB 1.124 39.642 38.487 0.051 0.000 1.089 59 N HN 0.585 nan 8.380 nan 0.000 0.465 60 S N 2.859 118.694 115.700 0.226 0.000 2.561 60 S HA -0.062 4.401 4.470 -0.011 0.000 0.225 60 S C 1.739 176.402 174.600 0.105 0.000 0.977 60 S CA 0.077 58.375 58.200 0.163 0.000 0.926 60 S CB -0.036 63.319 63.200 0.258 0.000 0.769 60 S HN 0.612 nan 8.310 nan 0.000 0.533 61 R N 2.478 123.041 120.500 0.106 0.000 2.082 61 R HA -0.087 4.246 4.340 -0.011 0.000 0.234 61 R C 1.919 178.303 176.300 0.141 0.000 1.136 61 R CA 2.475 58.647 56.100 0.121 0.000 0.935 61 R CB -0.798 29.601 30.300 0.164 0.000 0.842 61 R HN 0.827 nan 8.270 nan 0.000 0.430 62 W N -3.041 118.143 121.300 -0.193 0.000 2.534 62 W HA 0.262 4.916 4.660 -0.010 0.000 0.339 62 W C 0.764 176.978 176.519 -0.508 0.000 0.961 62 W CA -0.745 56.377 57.345 -0.373 0.000 1.545 62 W CB -0.874 28.324 29.460 -0.436 0.000 1.104 62 W HN 0.045 nan 8.180 nan 0.000 0.538 63 W N 2.801 123.957 121.300 -0.239 0.000 2.444 63 W HA 0.030 4.683 4.660 -0.011 0.000 0.308 63 W C 1.488 177.944 176.519 -0.106 0.000 1.183 63 W CA 2.018 59.230 57.345 -0.222 0.000 1.340 63 W CB -0.603 28.662 29.460 -0.325 0.000 1.138 63 W HN -0.161 nan 8.180 nan 0.000 0.510 64 c N -0.785 117.867 118.600 0.087 0.000 2.822 64 c HA 0.598 5.161 4.570 -0.011 0.000 0.341 64 c C -0.256 173.800 174.090 -0.055 0.000 1.301 64 c CA -1.294 55.028 56.329 -0.012 0.000 1.706 64 c CB 0.924 43.372 42.510 -0.103 0.000 2.178 64 c HN 0.222 nan 8.230 nan 0.000 0.481 65 N N 1.152 119.799 118.700 -0.088 0.000 2.469 65 N HA 0.325 5.058 4.740 -0.011 0.000 0.253 65 N C -0.154 175.281 175.510 -0.125 0.000 0.970 65 N CA -0.132 52.872 53.050 -0.077 0.000 0.940 65 N CB 0.886 39.345 38.487 -0.047 0.000 1.128 65 N HN 0.873 nan 8.380 nan 0.000 0.503 66 D N 1.972 122.314 120.400 -0.097 0.000 2.433 66 D HA 0.179 4.812 4.640 -0.011 0.000 0.211 66 D C 1.038 177.347 176.300 0.015 0.000 1.114 66 D CA 0.215 54.168 54.000 -0.079 0.000 0.837 66 D CB -0.351 40.448 40.800 -0.001 0.000 0.984 66 D HN 0.608 nan 8.370 nan 0.000 0.505 67 G N 1.242 110.047 108.800 0.008 0.000 2.153 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.252 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.252 67 G C 0.928 175.849 174.900 0.036 0.000 0.994 67 G CA 0.520 45.631 45.100 0.020 0.000 0.698 67 G HN 0.540 nan 8.290 nan 0.000 0.521 68 R N -1.014 119.515 120.500 0.049 0.000 2.541 68 R HA 0.236 4.570 4.340 -0.011 0.000 0.332 68 R C -0.036 176.292 176.300 0.047 0.000 0.951 68 R CA 0.676 56.806 56.100 0.050 0.000 1.136 68 R CB 0.787 31.125 30.300 0.064 0.000 1.449 68 R HN 0.227 nan 8.270 nan 0.000 0.531 69 T N 3.797 118.379 114.554 0.046 0.000 2.842 69 T HA 0.359 4.702 4.350 -0.011 0.000 0.308 69 T C -2.667 172.052 174.700 0.031 0.000 1.041 69 T CA -1.326 60.801 62.100 0.044 0.000 0.964 69 T CB 1.764 70.668 68.868 0.059 0.000 0.972 69 T HN 0.054 nan 8.240 nan 0.000 0.460 70 P HA 0.320 nan 4.420 nan 0.000 0.271 70 P C 0.875 178.183 177.300 0.013 0.000 1.216 70 P CA 0.240 63.349 63.100 0.014 0.000 0.771 70 P CB 0.721 32.428 31.700 0.011 0.000 0.864 71 G N 1.632 110.434 108.800 0.004 0.000 2.141 71 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.231 71 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.231 71 G C 0.174 175.077 174.900 0.005 0.000 0.984 71 G CA 0.154 45.252 45.100 -0.004 0.000 0.660 71 G HN 0.883 nan 8.290 nan 0.000 0.525 72 S N -0.338 115.373 115.700 0.019 0.000 2.537 72 S HA 0.727 5.191 4.470 -0.011 0.000 0.275 72 S C 1.369 175.984 174.600 0.024 0.000 1.272 72 S CA -0.535 57.688 58.200 0.038 0.000 1.050 72 S CB 2.179 65.402 63.200 0.038 0.000 0.961 72 S HN 0.198 nan 8.310 nan 0.000 0.496 73 R N 1.958 122.487 120.500 0.048 0.000 2.080 73 R HA 0.123 4.456 4.340 -0.011 0.000 0.222 73 R C 0.112 176.421 176.300 0.015 0.000 1.107 73 R CA 0.744 56.857 56.100 0.022 0.000 0.980 73 R CB -1.500 28.830 30.300 0.050 0.000 0.879 73 R HN 0.922 nan 8.270 nan 0.000 0.439 74 N N 0.107 118.817 118.700 0.017 0.000 2.740 74 N HA -0.163 4.570 4.740 -0.011 0.000 0.248 74 N C 0.536 176.074 175.510 0.046 0.000 1.062 74 N CA 0.334 53.400 53.050 0.025 0.000 0.704 74 N CB -1.373 37.122 38.487 0.013 0.000 0.968 74 N HN 0.149 nan 8.380 nan 0.000 0.547 75 L N -1.463 119.796 121.223 0.060 0.000 2.131 75 L HA -0.203 4.130 4.340 -0.011 0.000 0.210 75 L C 2.007 178.962 176.870 0.142 0.000 1.092 75 L CA 1.203 56.105 54.840 0.103 0.000 0.759 75 L CB -0.203 41.934 42.059 0.130 0.000 0.903 75 L HN 0.591 nan 8.230 nan 0.000 0.435 76 c N -0.027 118.678 118.600 0.175 0.000 2.432 76 c HA -0.073 4.490 4.570 -0.011 0.000 0.282 76 c C 1.311 175.443 174.090 0.071 0.000 1.388 76 c CA 0.505 56.919 56.329 0.141 0.000 1.777 76 c CB -1.594 41.000 42.510 0.139 0.000 1.882 76 c HN 0.696 nan 8.230 nan 0.000 0.520 77 N N -0.556 118.177 118.700 0.055 0.000 2.735 77 N HA -0.179 4.555 4.740 -0.011 0.000 0.248 77 N C -0.799 174.719 175.510 0.014 0.000 1.083 77 N CA 0.377 53.444 53.050 0.029 0.000 0.703 77 N CB -1.089 37.415 38.487 0.028 0.000 1.005 77 N HN 0.546 nan 8.380 nan 0.000 0.550 78 I N -0.783 119.792 120.570 0.007 0.000 2.686 78 I HA 0.435 4.599 4.170 -0.011 0.000 0.295 78 I C -2.325 173.771 176.117 -0.036 0.000 1.114 78 I CA -2.127 59.166 61.300 -0.012 0.000 1.038 78 I CB 2.227 40.218 38.000 -0.014 0.000 1.238 78 I HN -0.265 nan 8.210 nan 0.000 0.420 79 P HA 0.100 nan 4.420 nan 0.000 0.269 79 P C 0.306 177.525 177.300 -0.135 0.000 1.215 79 P CA -0.331 62.719 63.100 -0.082 0.000 0.780 79 P CB 0.627 32.294 31.700 -0.055 0.000 0.898 80 c N 0.206 118.647 118.600 -0.265 0.000 2.435 80 c HA -0.095 4.468 4.570 -0.011 0.000 0.279 80 c C 2.804 176.740 174.090 -0.257 0.000 1.321 80 c CA 1.558 57.589 56.329 -0.498 0.000 1.752 80 c CB -1.423 40.297 42.510 -1.317 0.000 1.959 80 c HN 0.649 nan 8.230 nan 0.000 0.500 81 S N 0.252 115.884 115.700 -0.113 0.000 2.515 81 S HA 0.041 4.504 4.470 -0.011 0.000 0.231 81 S C 1.836 176.455 174.600 0.031 0.000 0.987 81 S CA 0.952 59.173 58.200 0.036 0.000 0.936 81 S CB -0.161 63.065 63.200 0.043 0.000 0.766 81 S HN 0.626 nan 8.310 nan 0.000 0.528 82 A N 0.760 123.575 122.820 -0.008 0.000 2.119 82 A HA 0.220 4.533 4.320 -0.011 0.000 0.217 82 A C 1.841 179.426 177.584 0.001 0.000 1.153 82 A CA 0.556 52.590 52.037 -0.005 0.000 0.692 82 A CB -0.383 18.605 19.000 -0.020 0.000 0.799 82 A HN 0.583 nan 8.150 nan 0.000 0.458 83 L N -0.996 120.236 121.223 0.015 0.000 2.418 83 L HA 0.049 4.382 4.340 -0.011 0.000 0.218 83 L C 1.752 178.664 176.870 0.070 0.000 1.125 83 L CA 0.411 55.273 54.840 0.038 0.000 0.835 83 L CB -0.238 41.864 42.059 0.072 0.000 0.953 83 L HN 0.346 nan 8.230 nan 0.000 0.454 84 L N -0.602 120.677 121.223 0.093 0.000 2.567 84 L HA 0.088 4.421 4.340 -0.011 0.000 0.225 84 L C 1.279 178.194 176.870 0.075 0.000 1.119 84 L CA -0.256 54.642 54.840 0.097 0.000 0.871 84 L CB -0.116 42.016 42.059 0.122 0.000 1.036 84 L HN 0.233 nan 8.230 nan 0.000 0.459 85 S N -0.773 114.959 115.700 0.053 0.000 2.572 85 S HA 0.010 4.473 4.470 -0.011 0.000 0.279 85 S C 1.369 176.010 174.600 0.069 0.000 1.341 85 S CA -0.067 58.162 58.200 0.049 0.000 1.043 85 S CB 1.381 64.597 63.200 0.028 0.000 0.887 85 S HN 0.305 nan 8.310 nan 0.000 0.516 86 S N -0.284 115.467 115.700 0.085 0.000 2.507 86 S HA -0.085 4.378 4.470 -0.011 0.000 0.235 86 S C 0.313 175.006 174.600 0.155 0.000 0.988 86 S CA 0.531 58.816 58.200 0.142 0.000 0.944 86 S CB -0.541 62.704 63.200 0.075 0.000 0.762 86 S HN 0.826 nan 8.310 nan 0.000 0.526 87 D N 0.777 121.222 120.400 0.075 0.000 2.277 87 D HA 0.303 4.936 4.640 -0.011 0.000 0.249 87 D C 0.804 177.065 176.300 -0.064 0.000 1.134 87 D CA -0.509 53.519 54.000 0.046 0.000 0.863 87 D CB 0.647 41.470 40.800 0.038 0.000 1.143 87 D HN 0.186 nan 8.370 nan 0.000 0.458 88 I N 2.397 122.840 120.570 -0.212 0.000 2.676 88 I HA -0.191 3.972 4.170 -0.011 0.000 0.259 88 I C 2.128 177.904 176.117 -0.568 0.000 1.194 88 I CA 0.665 61.648 61.300 -0.529 0.000 1.473 88 I CB 0.044 37.548 38.000 -0.827 0.000 1.096 88 I HN 0.434 nan 8.210 nan 0.000 0.443 89 T N 0.529 114.841 114.554 -0.403 0.000 2.803 89 T HA -0.169 4.174 4.350 -0.011 0.000 0.269 89 T C 1.976 176.591 174.700 -0.141 0.000 1.052 89 T CA 1.477 63.468 62.100 -0.182 0.000 1.136 89 T CB -0.118 68.766 68.868 0.028 0.000 0.864 89 T HN 0.505 nan 8.240 nan 0.000 0.467 90 A N 0.300 123.050 122.820 -0.117 0.000 1.930 90 A HA 0.060 4.373 4.320 -0.011 0.000 0.215 90 A C 2.594 180.117 177.584 -0.102 0.000 1.176 90 A CA 1.405 53.391 52.037 -0.086 0.000 0.632 90 A CB -0.570 18.399 19.000 -0.051 0.000 0.819 90 A HN 0.400 nan 8.150 nan 0.000 0.445 91 S N -0.550 115.075 115.700 -0.125 0.000 2.357 91 S HA -0.098 4.365 4.470 -0.011 0.000 0.221 91 S C 1.919 176.433 174.600 -0.144 0.000 1.031 91 S CA 1.297 59.430 58.200 -0.111 0.000 0.982 91 S CB -0.313 62.826 63.200 -0.100 0.000 0.853 91 S HN 0.298 nan 8.310 nan 0.000 0.458 92 V N 2.830 122.608 119.914 -0.225 0.000 2.332 92 V HA -0.167 3.947 4.120 -0.011 0.000 0.248 92 V C 2.290 178.237 176.094 -0.244 0.000 1.055 92 V CA 1.824 63.960 62.300 -0.274 0.000 1.038 92 V CB -0.701 30.911 31.823 -0.352 0.000 0.651 92 V HN 0.456 nan 8.190 nan 0.000 0.450 93 N N -1.057 117.528 118.700 -0.191 0.000 2.396 93 N HA -0.141 4.592 4.740 -0.011 0.000 0.180 93 N C 1.598 177.026 175.510 -0.137 0.000 1.028 93 N CA 1.558 54.513 53.050 -0.160 0.000 0.893 93 N CB -0.429 37.994 38.487 -0.107 0.000 0.967 93 N HN 0.526 nan 8.380 nan 0.000 0.440 94 c N -0.695 117.829 118.600 -0.127 0.000 2.780 94 c HA 0.533 5.097 4.570 -0.011 0.000 0.267 94 c C 2.409 176.394 174.090 -0.174 0.000 1.266 94 c CA 0.376 56.625 56.329 -0.132 0.000 1.709 94 c CB -1.375 41.065 42.510 -0.116 0.000 1.975 94 c HN 0.466 nan 8.230 nan 0.000 0.582 95 A N 0.525 123.281 122.820 -0.108 0.000 1.929 95 A HA -0.091 4.222 4.320 -0.011 0.000 0.216 95 A C 2.251 179.857 177.584 0.036 0.000 1.176 95 A CA 1.287 53.355 52.037 0.051 0.000 0.628 95 A CB -0.516 18.515 19.000 0.052 0.000 0.816 95 A HN 0.656 nan 8.150 nan 0.000 0.444 96 K N -0.052 120.239 120.400 -0.182 0.000 2.103 96 K HA -0.157 4.156 4.320 -0.011 0.000 0.207 96 K C 1.900 178.518 176.600 0.031 0.000 1.048 96 K CA 1.631 57.756 56.287 -0.270 0.000 0.930 96 K CB -0.133 31.987 32.500 -0.633 0.000 0.716 96 K HN 0.469 nan 8.250 nan 0.000 0.444 97 K N 0.240 120.620 120.400 -0.034 0.000 2.116 97 K HA -0.011 4.302 4.320 -0.011 0.000 0.203 97 K C 2.055 178.642 176.600 -0.022 0.000 1.052 97 K CA 0.790 57.088 56.287 0.018 0.000 0.952 97 K CB -0.001 32.498 32.500 -0.002 0.000 0.729 97 K HN 0.084 nan 8.250 nan 0.000 0.446 98 I N 1.416 121.846 120.570 -0.233 0.000 2.493 98 I HA -0.216 3.947 4.170 -0.011 0.000 0.254 98 I C 2.150 178.259 176.117 -0.014 0.000 1.160 98 I CA 0.906 61.937 61.300 -0.449 0.000 1.445 98 I CB -0.132 37.392 38.000 -0.793 0.000 1.086 98 I HN -0.027 nan 8.210 nan 0.000 0.433 99 V N -4.257 115.775 119.914 0.195 0.000 3.052 99 V HA 0.004 4.117 4.120 -0.011 0.000 0.254 99 V C 2.145 178.412 176.094 0.288 0.000 1.100 99 V CA 1.055 63.546 62.300 0.320 0.000 1.112 99 V CB -0.312 31.808 31.823 0.495 0.000 0.738 99 V HN 0.196 nan 8.190 nan 0.000 0.469 100 S N 0.709 116.569 115.700 0.267 0.000 2.474 100 S HA -0.124 4.339 4.470 -0.011 0.000 0.235 100 S C 1.583 176.305 174.600 0.202 0.000 0.997 100 S CA 1.285 59.626 58.200 0.235 0.000 0.949 100 S CB -0.486 62.845 63.200 0.219 0.000 0.766 100 S HN 0.639 nan 8.310 nan 0.000 0.517 101 D N 0.884 121.424 120.400 0.233 0.000 2.264 101 D HA 0.034 4.668 4.640 -0.011 0.000 0.208 101 D C 1.530 177.942 176.300 0.186 0.000 0.966 101 D CA 0.948 55.088 54.000 0.233 0.000 0.864 101 D CB -0.257 40.729 40.800 0.310 0.000 0.933 101 D HN 0.494 nan 8.370 nan 0.000 0.499 102 G N 1.594 110.504 108.800 0.184 0.000 2.160 102 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.244 102 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.244 102 G C 0.540 175.544 174.900 0.174 0.000 1.022 102 G CA 0.356 45.551 45.100 0.159 0.000 0.741 102 G HN 0.454 nan 8.290 nan 0.000 0.508 103 N N 0.233 119.054 118.700 0.202 0.000 2.235 103 N HA 0.389 5.122 4.740 -0.011 0.000 0.209 103 N C 1.253 176.891 175.510 0.213 0.000 1.122 103 N CA 1.080 54.249 53.050 0.199 0.000 0.845 103 N CB 0.139 38.756 38.487 0.217 0.000 1.004 103 N HN 1.506 nan 8.380 nan 0.000 0.499 104 G N 1.223 110.170 108.800 0.246 0.000 2.760 104 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.246 104 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.246 104 G C 0.211 175.206 174.900 0.158 0.000 1.359 104 G CA -0.344 44.929 45.100 0.288 0.000 0.861 104 G HN 0.230 nan 8.290 nan 0.000 0.541 105 M N 1.231 120.731 119.600 -0.168 0.000 2.639 105 M HA 0.084 4.557 4.480 -0.011 0.000 0.220 105 M C 1.484 178.023 176.300 0.398 0.000 1.155 105 M CA 0.097 55.274 55.300 -0.205 0.000 1.003 105 M CB -0.284 31.344 32.600 -1.620 0.000 1.725 105 M HN 0.450 nan 8.290 nan 0.000 0.489 106 N N 0.402 119.334 118.700 0.387 0.000 2.383 106 N HA 0.092 4.825 4.740 -0.011 0.000 0.192 106 N C 1.282 176.913 175.510 0.203 0.000 1.141 106 N CA 0.246 53.509 53.050 0.354 0.000 0.851 106 N CB 0.391 39.046 38.487 0.279 0.000 0.976 106 N HN 0.324 nan 8.380 nan 0.000 0.465 107 A N -0.270 122.611 122.820 0.102 0.000 2.123 107 A HA 0.027 4.340 4.320 -0.011 0.000 0.214 107 A C 0.610 178.016 177.584 -0.298 0.000 1.152 107 A CA 0.022 51.954 52.037 -0.174 0.000 0.728 107 A CB 0.036 18.749 19.000 -0.478 0.000 0.814 107 A HN 0.218 nan 8.150 nan 0.000 0.464 108 W N -0.479 120.834 121.300 0.022 0.000 2.417 108 W HA 0.375 5.028 4.660 -0.012 0.000 0.317 108 W C 0.656 177.222 176.519 0.078 0.000 1.121 108 W CA -0.616 56.747 57.345 0.029 0.000 1.208 108 W CB 1.529 30.986 29.460 -0.005 0.000 1.253 108 W HN -0.073 nan 8.180 nan 0.000 0.533 109 V N 2.954 123.017 119.914 0.248 0.000 2.488 109 V HA -0.226 3.887 4.120 -0.011 0.000 0.246 109 V C 2.068 178.263 176.094 0.167 0.000 1.046 109 V CA 2.228 64.626 62.300 0.163 0.000 1.053 109 V CB -0.937 30.947 31.823 0.101 0.000 0.679 109 V HN 0.742 nan 8.190 nan 0.000 0.458 110 A N -0.635 122.316 122.820 0.218 0.000 1.873 110 A HA -0.251 4.062 4.320 -0.011 0.000 0.215 110 A C 1.968 179.693 177.584 0.235 0.000 1.186 110 A CA 1.758 53.922 52.037 0.210 0.000 0.616 110 A CB -0.919 18.238 19.000 0.262 0.000 0.823 110 A HN 0.707 nan 8.150 nan 0.000 0.442 111 W N 0.957 122.282 121.300 0.042 0.000 2.465 111 W HA -0.106 4.547 4.660 -0.012 0.000 0.268 111 W C 2.139 178.646 176.519 -0.018 0.000 1.242 111 W CA 1.517 58.821 57.345 -0.069 0.000 1.248 111 W CB -0.039 29.261 29.460 -0.267 0.000 1.118 111 W HN 0.326 nan 8.180 nan 0.000 0.587 112 R N 1.041 121.597 120.500 0.093 0.000 2.088 112 R HA -0.186 4.147 4.340 -0.011 0.000 0.232 112 R C 1.630 177.822 176.300 -0.182 0.000 1.136 112 R CA 2.557 58.624 56.100 -0.055 0.000 0.926 112 R CB -1.036 29.307 30.300 0.073 0.000 0.837 112 R HN 0.094 nan 8.270 nan 0.000 0.429 113 N N -1.036 117.612 118.700 -0.088 0.000 2.257 113 N HA 0.059 4.793 4.740 -0.011 0.000 0.200 113 N C 1.267 176.737 175.510 -0.067 0.000 1.163 113 N CA 0.250 53.242 53.050 -0.097 0.000 0.891 113 N CB 0.345 38.800 38.487 -0.053 0.000 1.067 113 N HN 0.219 nan 8.380 nan 0.000 0.497 114 R N -0.193 120.298 120.500 -0.014 0.000 2.223 114 R HA 0.175 4.509 4.340 -0.011 0.000 0.198 114 R C 1.239 177.661 176.300 0.204 0.000 0.984 114 R CA 0.678 56.808 56.100 0.050 0.000 1.018 114 R CB -0.011 30.277 30.300 -0.019 0.000 0.945 114 R HN 0.081 nan 8.270 nan 0.000 0.479 115 c N 0.561 119.219 118.600 0.097 0.000 3.491 115 c HA 0.427 4.990 4.570 -0.011 0.000 0.298 115 c C -0.172 173.846 174.090 -0.119 0.000 1.424 115 c CA -0.550 55.844 56.329 0.108 0.000 1.772 115 c CB -0.567 42.008 42.510 0.109 0.000 2.447 115 c HN 0.207 nan 8.230 nan 0.000 0.670 116 K N -0.060 120.162 120.400 -0.297 0.000 2.098 116 K HA 0.507 4.820 4.320 -0.011 0.000 0.258 116 K C 0.915 177.449 176.600 -0.110 0.000 0.973 116 K CA 0.707 56.800 56.287 -0.323 0.000 0.898 116 K CB 1.022 33.216 32.500 -0.510 0.000 1.057 116 K HN 0.263 nan 8.250 nan 0.000 0.447 117 G N 1.145 109.912 108.800 -0.055 0.000 2.176 117 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.252 117 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.252 117 G C 0.018 174.933 174.900 0.025 0.000 1.024 117 G CA 0.730 45.822 45.100 -0.014 0.000 0.755 117 G HN 0.700 nan 8.290 nan 0.000 0.507 118 T N -2.908 111.687 114.554 0.068 0.000 2.916 118 T HA 0.585 4.929 4.350 -0.011 0.000 0.292 118 T C -0.466 174.303 174.700 0.115 0.000 1.064 118 T CA -0.051 62.111 62.100 0.103 0.000 1.011 118 T CB 2.449 71.438 68.868 0.201 0.000 1.152 118 T HN 0.162 nan 8.240 nan 0.000 0.510 119 D N 1.259 121.692 120.400 0.055 0.000 2.412 119 D HA 0.037 4.670 4.640 -0.011 0.000 0.257 119 D C 1.645 178.038 176.300 0.155 0.000 1.217 119 D CA -0.133 53.893 54.000 0.044 0.000 0.897 119 D CB 1.019 41.789 40.800 -0.050 0.000 1.132 119 D HN 0.548 nan 8.370 nan 0.000 0.493 120 V N 2.333 122.381 119.914 0.222 0.000 2.591 120 V HA -0.118 3.995 4.120 -0.011 0.000 0.249 120 V C 1.888 178.197 176.094 0.357 0.000 1.053 120 V CA 1.234 63.749 62.300 0.358 0.000 1.068 120 V CB -0.688 31.277 31.823 0.236 0.000 0.689 120 V HN 0.468 nan 8.190 nan 0.000 0.462 121 Q N 0.947 120.862 119.800 0.191 0.000 2.425 121 Q HA 0.355 4.688 4.340 -0.011 0.000 0.204 121 Q C 1.948 178.015 176.000 0.112 0.000 0.933 121 Q CA 1.099 56.996 55.803 0.157 0.000 0.939 121 Q CB -0.396 28.398 28.738 0.094 0.000 1.044 121 Q HN 0.712 nan 8.270 nan 0.000 0.513 122 A N -0.250 122.572 122.820 0.003 0.000 2.019 122 A HA -0.130 4.183 4.320 -0.011 0.000 0.219 122 A C 1.569 179.057 177.584 -0.161 0.000 1.164 122 A CA 1.008 52.946 52.037 -0.164 0.000 0.644 122 A CB -0.861 17.919 19.000 -0.367 0.000 0.805 122 A HN 0.613 nan 8.150 nan 0.000 0.449 123 W N -0.329 120.986 121.300 0.024 0.000 2.378 123 W HA -0.058 4.594 4.660 -0.013 0.000 0.313 123 W C 1.939 178.484 176.519 0.042 0.000 1.197 123 W CA 0.920 58.286 57.345 0.035 0.000 1.304 123 W CB -0.616 28.861 29.460 0.029 0.000 1.148 123 W HN 0.271 nan 8.180 nan 0.000 0.494 124 I N 0.613 121.349 120.570 0.276 0.000 2.676 124 I HA -0.146 4.017 4.170 -0.011 0.000 0.259 124 I C 1.249 177.428 176.117 0.103 0.000 1.194 124 I CA 0.501 61.901 61.300 0.167 0.000 1.473 124 I CB -0.450 37.637 38.000 0.146 0.000 1.096 124 I HN -0.184 nan 8.210 nan 0.000 0.443 125 R N 1.707 122.255 120.500 0.080 0.000 2.458 125 R HA 0.266 4.599 4.340 -0.011 0.000 0.303 125 R C 0.860 177.182 176.300 0.036 0.000 1.013 125 R CA 0.723 56.848 56.100 0.043 0.000 1.026 125 R CB -0.004 30.305 30.300 0.015 0.000 0.948 125 R HN 0.269 nan 8.270 nan 0.000 0.417 126 G N 1.586 110.406 108.800 0.033 0.000 2.176 126 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.232 126 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.232 126 G C -0.078 174.843 174.900 0.035 0.000 0.986 126 G CA -0.068 45.048 45.100 0.028 0.000 0.643 126 G HN 0.702 nan 8.290 nan 0.000 0.522 127 c N 1.063 119.689 118.600 0.044 0.000 2.454 127 c HA 0.800 5.363 4.570 -0.011 0.000 0.336 127 c C 0.832 174.942 174.090 0.034 0.000 1.189 127 c CA -0.939 55.415 56.329 0.042 0.000 1.877 127 c CB 1.251 43.794 42.510 0.056 0.000 2.348 127 c HN 0.496 nan 8.230 nan 0.000 0.508 128 R N 1.884 122.400 120.500 0.025 0.000 2.404 128 R HA 0.800 5.133 4.340 -0.011 0.000 0.291 128 R C -0.884 175.424 176.300 0.014 0.000 1.025 128 R CA -0.236 55.875 56.100 0.018 0.000 0.991 128 R CB 0.723 31.030 30.300 0.012 0.000 1.053 128 R HN 0.576 nan 8.270 nan 0.000 0.479 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.064 42.059 0.008 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502