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 1wn5_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 L N 1.021 122.246 121.223 0.003 0.000 2.325 3 L HA 0.647 4.987 4.340 0.000 0.000 0.279 3 L C 1.161 178.031 176.870 0.001 0.000 1.054 3 L CA -0.629 54.213 54.840 0.002 0.000 0.804 3 L CB 1.614 43.674 42.059 0.002 0.000 1.200 3 L HN 0.505 nan 8.230 nan 0.000 0.436 4 S N 0.885 116.585 115.700 0.001 0.000 2.617 4 S HA 0.020 4.490 4.470 0.000 0.000 0.259 4 S C 0.674 175.273 174.600 -0.002 0.000 1.301 4 S CA -0.349 57.850 58.200 -0.000 0.000 0.984 4 S CB 1.223 64.423 63.200 0.000 0.000 0.954 4 S HN 0.661 nan 8.310 nan 0.000 0.572 5 Q N 0.696 120.494 119.800 -0.003 0.000 2.061 5 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 5 Q C 1.853 177.848 176.000 -0.008 0.000 0.984 5 Q CA 2.387 58.186 55.803 -0.006 0.000 0.846 5 Q CB -0.580 28.154 28.738 -0.007 0.000 0.902 5 Q HN 0.884 nan 8.270 nan 0.000 0.421 6 E N -0.061 120.134 120.200 -0.008 0.000 2.106 6 E HA -0.189 4.161 4.350 0.000 0.000 0.192 6 E C 2.023 178.617 176.600 -0.010 0.000 0.984 6 E CA 1.190 57.583 56.400 -0.012 0.000 0.806 6 E CB -0.091 29.603 29.700 -0.010 0.000 0.750 6 E HN 0.533 nan 8.360 nan 0.000 0.458 7 E N 0.741 120.938 120.200 -0.005 0.000 2.077 7 E HA -0.155 4.195 4.350 0.000 0.000 0.193 7 E C 2.310 178.908 176.600 -0.003 0.000 0.989 7 E CA 1.453 57.851 56.400 -0.003 0.000 0.800 7 E CB -0.042 29.659 29.700 0.000 0.000 0.746 7 E HN 0.199 nan 8.360 nan 0.000 0.452 8 S N 0.242 115.939 115.700 -0.004 0.000 2.402 8 S HA -0.121 4.350 4.470 0.000 0.000 0.229 8 S C 2.068 176.664 174.600 -0.007 0.000 1.021 8 S CA 1.377 59.575 58.200 -0.004 0.000 0.974 8 S CB -0.440 62.758 63.200 -0.004 0.000 0.800 8 S HN 0.078 nan 8.310 nan 0.000 0.484 9 T N 2.876 117.424 114.554 -0.011 0.000 2.867 9 T HA 0.160 4.510 4.350 0.000 0.000 0.268 9 T C 1.640 176.330 174.700 -0.016 0.000 1.057 9 T CA 1.149 63.240 62.100 -0.016 0.000 1.136 9 T CB -0.468 68.387 68.868 -0.022 0.000 0.874 9 T HN 0.328 nan 8.240 nan 0.000 0.466 10 L N 0.292 121.507 121.223 -0.013 0.000 2.046 10 L HA -0.048 4.292 4.340 0.000 0.000 0.208 10 L C 2.404 179.272 176.870 -0.004 0.000 1.077 10 L CA 1.218 56.052 54.840 -0.010 0.000 0.747 10 L CB -0.565 41.492 42.059 -0.004 0.000 0.896 10 L HN 0.282 nan 8.230 nan 0.000 0.432 11 I N -0.199 120.370 120.570 -0.002 0.000 2.179 11 I HA -0.289 3.881 4.170 0.000 0.000 0.242 11 I C 2.477 178.594 176.117 -0.001 0.000 1.088 11 I CA 1.415 62.716 61.300 0.001 0.000 1.357 11 I CB -0.311 37.690 38.000 0.002 0.000 1.051 11 I HN 0.308 nan 8.210 nan 0.000 0.409 12 E N 0.440 120.638 120.200 -0.004 0.000 2.058 12 E HA -0.216 4.134 4.350 0.000 0.000 0.194 12 E C 2.356 178.952 176.600 -0.007 0.000 0.997 12 E CA 0.908 57.304 56.400 -0.006 0.000 0.801 12 E CB -0.120 29.574 29.700 -0.009 0.000 0.746 12 E HN 0.352 nan 8.360 nan 0.000 0.450 13 R N 0.502 120.995 120.500 -0.012 0.000 2.081 13 R HA -0.054 4.286 4.340 0.000 0.000 0.235 13 R C 2.264 178.561 176.300 -0.005 0.000 1.131 13 R CA 1.299 57.390 56.100 -0.015 0.000 0.960 13 R CB -0.827 29.457 30.300 -0.025 0.000 0.856 13 R HN 0.190 nan 8.270 nan 0.000 0.436 14 A N 0.280 123.101 122.820 0.001 0.000 1.930 14 A HA -0.102 4.218 4.320 0.000 0.000 0.217 14 A C 2.231 179.822 177.584 0.011 0.000 1.175 14 A CA 1.843 53.885 52.037 0.009 0.000 0.627 14 A CB -0.666 18.343 19.000 0.014 0.000 0.815 14 A HN 0.305 nan 8.150 nan 0.000 0.443 15 T N 0.289 114.847 114.554 0.007 0.000 2.777 15 T HA 0.008 4.358 4.350 0.000 0.000 0.266 15 T C 2.218 176.922 174.700 0.007 0.000 1.040 15 T CA 1.451 63.556 62.100 0.008 0.000 1.141 15 T CB -0.385 68.486 68.868 0.006 0.000 0.868 15 T HN 0.576 nan 8.240 nan 0.000 0.444 16 A N 1.352 124.174 122.820 0.002 0.000 1.902 16 A HA -0.110 4.210 4.320 0.000 0.000 0.217 16 A C 2.554 180.139 177.584 0.002 0.000 1.181 16 A CA 1.998 54.035 52.037 0.000 0.000 0.623 16 A CB -1.237 17.760 19.000 -0.005 0.000 0.818 16 A HN 0.460 nan 8.150 nan 0.000 0.443 17 T N 0.015 114.571 114.554 0.003 0.000 2.674 17 T HA -0.150 4.200 4.350 0.000 0.000 0.265 17 T C 1.803 176.510 174.700 0.012 0.000 1.039 17 T CA 1.655 63.758 62.100 0.005 0.000 1.150 17 T CB -0.327 68.546 68.868 0.007 0.000 0.864 17 T HN 0.342 nan 8.240 nan 0.000 0.427 18 I N 1.757 122.339 120.570 0.019 0.000 2.493 18 I HA -0.024 4.146 4.170 0.000 0.000 0.254 18 I C 1.288 177.420 176.117 0.024 0.000 1.160 18 I CA 1.112 62.429 61.300 0.028 0.000 1.445 18 I CB -0.440 37.579 38.000 0.033 0.000 1.086 18 I HN 0.094 nan 8.210 nan 0.000 0.433 19 N N -0.845 117.864 118.700 0.016 0.000 2.398 19 N HA 0.060 4.800 4.740 0.000 0.000 0.188 19 N C 1.032 176.548 175.510 0.011 0.000 1.122 19 N CA 0.396 53.454 53.050 0.014 0.000 0.866 19 N CB 0.221 38.714 38.487 0.010 0.000 0.970 19 N HN 0.116 nan 8.380 nan 0.000 0.462 20 S N 0.029 115.735 115.700 0.010 0.000 2.578 20 S HA 0.273 4.743 4.470 0.000 0.000 0.231 20 S C 0.315 174.918 174.600 0.006 0.000 0.994 20 S CA -0.457 57.746 58.200 0.005 0.000 0.956 20 S CB 0.083 63.283 63.200 -0.000 0.000 0.870 20 S HN 0.341 nan 8.310 nan 0.000 0.494 21 I N -1.327 119.252 120.570 0.014 0.000 2.785 21 I HA 0.684 4.854 4.170 0.000 0.000 0.302 21 I C -3.140 172.998 176.117 0.034 0.000 1.069 21 I CA -2.914 58.396 61.300 0.018 0.000 1.045 21 I CB 1.107 39.116 38.000 0.015 0.000 1.236 21 I HN -0.261 nan 8.210 nan 0.000 0.429 22 P HA 0.272 nan 4.420 nan 0.000 0.267 22 P C -0.410 176.926 177.300 0.061 0.000 1.200 22 P CA -0.045 63.083 63.100 0.047 0.000 0.772 22 P CB 0.452 32.182 31.700 0.050 0.000 0.855 23 I N 1.301 121.898 120.570 0.045 0.000 2.752 23 I HA 0.072 4.242 4.170 0.000 0.000 0.289 23 I C 0.898 177.044 176.117 0.049 0.000 1.197 23 I CA 1.013 62.338 61.300 0.041 0.000 1.432 23 I CB 0.063 38.077 38.000 0.023 0.000 1.359 23 I HN 0.313 nan 8.210 nan 0.000 0.571 24 S N 4.440 120.171 115.700 0.052 0.000 2.556 24 S HA 0.297 4.767 4.470 0.000 0.000 0.271 24 S C 0.220 174.804 174.600 -0.026 0.000 1.135 24 S CA -0.716 57.504 58.200 0.033 0.000 0.858 24 S CB 1.812 65.083 63.200 0.117 0.000 1.114 24 S HN 0.683 nan 8.310 nan 0.000 0.468 25 E N 0.974 121.121 120.200 -0.088 0.000 2.385 25 E HA 0.008 4.358 4.350 0.000 0.000 0.194 25 E C 0.148 176.622 176.600 -0.210 0.000 1.013 25 E CA 0.376 56.689 56.400 -0.145 0.000 0.866 25 E CB 0.188 29.787 29.700 -0.167 0.000 0.832 25 E HN 0.560 nan 8.360 nan 0.000 0.500 26 D N -0.443 119.791 120.400 -0.277 0.000 2.277 26 D HA -0.022 4.618 4.640 0.000 0.000 0.209 26 D C -0.130 175.882 176.300 -0.480 0.000 0.970 26 D CA 0.824 54.552 54.000 -0.453 0.000 0.874 26 D CB 0.334 40.641 40.800 -0.821 0.000 0.982 26 D HN 0.196 nan 8.370 nan 0.000 0.504 27 Y N 0.398 120.738 120.300 0.067 0.000 2.749 27 Y HA 0.253 4.803 4.550 0.000 0.000 0.343 27 Y C 0.778 176.705 175.900 0.044 0.000 1.015 27 Y CA -0.620 57.516 58.100 0.061 0.000 1.270 27 Y CB 1.253 39.742 38.460 0.048 0.000 1.097 27 Y HN -0.187 nan 8.280 nan 0.000 0.571 28 S N -0.492 115.295 115.700 0.144 0.000 2.603 28 S HA 0.362 4.832 4.470 0.000 0.000 0.232 28 S C -0.145 174.504 174.600 0.083 0.000 1.016 28 S CA -0.208 58.045 58.200 0.089 0.000 0.976 28 S CB 0.321 63.547 63.200 0.043 0.000 0.921 28 S HN 0.180 nan 8.310 nan 0.000 0.516 29 V N 1.387 121.361 119.914 0.100 0.000 2.760 29 V HA 0.855 4.976 4.120 0.000 0.000 0.309 29 V C -0.296 175.844 176.094 0.076 0.000 1.077 29 V CA -0.625 61.722 62.300 0.078 0.000 0.910 29 V CB 1.497 33.365 31.823 0.075 0.000 1.008 29 V HN 0.496 nan 8.190 nan 0.000 0.424 30 A N 2.521 125.375 122.820 0.056 0.000 2.330 30 A HA 0.973 5.293 4.320 0.000 0.000 0.329 30 A C -0.336 177.273 177.584 0.040 0.000 1.135 30 A CA -0.531 51.535 52.037 0.047 0.000 0.817 30 A CB 1.998 21.020 19.000 0.036 0.000 1.269 30 A HN 0.929 nan 8.150 nan 0.000 0.469 31 S N -0.813 114.910 115.700 0.038 0.000 2.564 31 S HA 0.810 5.280 4.470 0.000 0.000 0.274 31 S C -1.004 173.616 174.600 0.035 0.000 1.124 31 S CA 0.173 58.394 58.200 0.034 0.000 0.869 31 S CB 1.665 64.887 63.200 0.037 0.000 1.105 31 S HN 2.184 nan 8.310 nan 0.000 0.472 32 A N 1.631 124.469 122.820 0.030 0.000 2.455 32 A HA 0.927 5.247 4.320 0.000 0.000 0.300 32 A C -0.673 176.931 177.584 0.032 0.000 1.040 32 A CA -0.259 51.797 52.037 0.031 0.000 0.697 32 A CB 1.360 20.367 19.000 0.011 0.000 1.265 32 A HN 1.493 nan 8.150 nan 0.000 0.407 33 A N 1.056 123.911 122.820 0.058 0.000 2.454 33 A HA 0.800 5.120 4.320 0.000 0.000 0.302 33 A C -1.370 176.258 177.584 0.074 0.000 1.079 33 A CA -0.515 51.551 52.037 0.049 0.000 0.731 33 A CB 1.372 20.388 19.000 0.027 0.000 1.299 33 A HN 1.782 nan 8.150 nan 0.000 0.413 34 L N 1.290 122.539 121.223 0.042 0.000 2.307 34 L HA 0.705 5.045 4.340 0.000 0.000 0.284 34 L C 0.335 177.247 176.870 0.070 0.000 1.023 34 L CA 0.142 55.008 54.840 0.042 0.000 0.810 34 L CB 1.697 43.763 42.059 0.011 0.000 1.231 34 L HN 0.710 nan 8.230 nan 0.000 0.423 35 S N 1.459 117.233 115.700 0.123 0.000 2.646 35 S HA 0.342 4.812 4.470 0.000 0.000 0.276 35 S C 1.234 175.882 174.600 0.080 0.000 1.222 35 S CA 0.013 58.295 58.200 0.137 0.000 1.014 35 S CB 1.161 64.527 63.200 0.277 0.000 0.991 35 S HN 0.868 nan 8.310 nan 0.000 0.533 36 S N 1.520 117.262 115.700 0.069 0.000 2.474 36 S HA -0.137 4.333 4.470 0.000 0.000 0.235 36 S C 0.905 175.533 174.600 0.047 0.000 0.997 36 S CA 1.274 59.503 58.200 0.049 0.000 0.949 36 S CB -0.725 62.504 63.200 0.047 0.000 0.766 36 S HN 0.885 nan 8.310 nan 0.000 0.517 37 D N 0.123 120.562 120.400 0.064 0.000 2.328 37 D HA 0.323 4.963 4.640 0.000 0.000 0.226 37 D C 1.397 177.719 176.300 0.037 0.000 1.066 37 D CA 0.522 54.554 54.000 0.054 0.000 0.861 37 D CB -0.533 40.310 40.800 0.072 0.000 0.912 37 D HN 0.508 nan 8.370 nan 0.000 0.521 38 G N -0.087 108.730 108.800 0.029 0.000 2.217 38 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 38 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 38 G C 0.402 175.277 174.900 -0.041 0.000 0.990 38 G CA -0.108 44.990 45.100 -0.003 0.000 0.627 38 G HN 0.453 nan 8.290 nan 0.000 0.522 39 R N -0.037 120.436 120.500 -0.045 0.000 2.582 39 R HA 0.655 4.995 4.340 0.000 0.000 0.271 39 R C 0.186 176.277 176.300 -0.348 0.000 1.078 39 R CA -0.139 55.829 56.100 -0.221 0.000 1.127 39 R CB 0.772 30.917 30.300 -0.259 0.000 1.038 39 R HN 0.301 nan 8.270 nan 0.000 0.500 40 I N 2.736 122.982 120.570 -0.539 0.000 2.433 40 I HA 0.337 4.507 4.170 0.000 0.000 0.292 40 I C -0.830 174.853 176.117 -0.724 0.000 1.001 40 I CA -0.572 60.474 61.300 -0.422 0.000 1.119 40 I CB 1.206 39.080 38.000 -0.211 0.000 1.289 40 I HN 0.342 nan 8.210 nan 0.000 0.438 41 F N 2.987 122.924 119.950 -0.022 0.000 2.520 41 F HA 0.545 5.072 4.527 0.000 0.000 0.322 41 F C 0.600 176.389 175.800 -0.019 0.000 1.103 41 F CA -0.609 57.379 58.000 -0.020 0.000 0.926 41 F CB 2.218 41.205 39.000 -0.022 0.000 1.154 41 F HN 0.382 nan 8.300 nan 0.000 0.453 42 T N -0.741 113.892 114.554 0.131 0.000 2.927 42 T HA 0.989 5.339 4.350 0.000 0.000 0.286 42 T C -0.290 174.454 174.700 0.074 0.000 1.040 42 T CA -0.883 61.261 62.100 0.073 0.000 1.010 42 T CB 1.975 70.860 68.868 0.029 0.000 1.177 42 T HN 1.041 nan 8.240 nan 0.000 0.546 43 G N -0.786 108.043 108.800 0.049 0.000 2.489 43 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 43 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 43 G C -2.050 172.874 174.900 0.040 0.000 1.487 43 G CA -0.607 44.518 45.100 0.041 0.000 0.795 43 G HN 0.875 nan 8.290 nan 0.000 0.513 44 V N 1.602 121.541 119.914 0.041 0.000 2.823 44 V HA 0.496 4.616 4.120 0.000 0.000 0.312 44 V C 0.033 176.194 176.094 0.112 0.000 1.072 44 V CA -1.200 61.142 62.300 0.070 0.000 0.937 44 V CB 1.985 33.837 31.823 0.048 0.000 1.013 44 V HN 1.028 nan 8.190 nan 0.000 0.430 45 N N 2.797 121.587 118.700 0.150 0.000 2.326 45 N HA 0.210 4.950 4.740 0.000 0.000 0.239 45 N C -0.895 174.780 175.510 0.276 0.000 1.301 45 N CA -0.117 53.032 53.050 0.166 0.000 0.909 45 N CB 1.570 40.145 38.487 0.147 0.000 1.156 45 N HN 0.319 nan 8.380 nan 0.000 0.462 46 V N 1.468 121.510 119.914 0.213 0.000 2.385 46 V HA 0.115 4.235 4.120 0.000 0.000 0.277 46 V C -0.974 175.205 176.094 0.143 0.000 1.012 46 V CA -0.828 61.622 62.300 0.249 0.000 0.832 46 V CB -0.155 31.794 31.823 0.211 0.000 1.028 46 V HN 0.649 nan 8.190 nan 0.000 0.436 47 Y N 4.702 125.009 120.300 0.012 0.000 2.442 47 Y HA 0.422 4.972 4.550 0.000 0.000 0.330 47 Y C 0.162 176.112 175.900 0.083 0.000 1.129 47 Y CA 0.650 58.760 58.100 0.016 0.000 1.365 47 Y CB 0.191 38.626 38.460 -0.041 0.000 1.233 47 Y HN 0.688 nan 8.280 nan 0.000 0.529 48 H N 6.866 125.649 119.070 -0.477 0.000 3.123 48 H HA 0.028 4.584 4.556 0.000 0.000 0.346 48 H C -0.021 175.081 175.328 -0.376 0.000 1.138 48 H CA -0.488 55.422 56.048 -0.231 0.000 1.273 48 H CB 0.709 30.360 29.762 -0.185 0.000 1.926 48 H HN 0.704 nan 8.280 nan 0.000 0.524 49 F N 2.297 121.932 119.950 -0.525 0.000 2.307 49 F HA -0.120 4.407 4.527 0.000 0.000 0.301 49 F C 1.822 177.555 175.800 -0.111 0.000 1.076 49 F CA 1.385 59.222 58.000 -0.272 0.000 1.383 49 F CB -0.674 38.208 39.000 -0.196 0.000 1.055 49 F HN 0.383 nan 8.300 nan 0.000 0.526 50 T N -2.711 111.443 114.554 -0.666 0.000 3.148 50 T HA 0.422 4.772 4.350 0.000 0.000 0.253 50 T C 1.334 175.925 174.700 -0.182 0.000 1.134 50 T CA 0.302 62.159 62.100 -0.405 0.000 1.051 50 T CB -0.524 68.098 68.868 -0.409 0.000 0.959 50 T HN 1.107 nan 8.240 nan 0.000 0.525 51 G N 0.432 109.130 108.800 -0.170 0.000 2.309 51 G HA2 0.109 4.069 3.960 0.000 0.000 0.183 51 G HA3 0.109 4.069 3.960 0.000 0.000 0.183 51 G C 0.250 175.076 174.900 -0.123 0.000 1.063 51 G CA -0.510 44.507 45.100 -0.139 0.000 0.768 51 G HN 0.875 nan 8.290 nan 0.000 0.490 52 G N 0.831 109.551 108.800 -0.133 0.000 2.391 52 G HA2 0.484 4.444 3.960 0.000 0.000 0.234 52 G HA3 0.484 4.444 3.960 0.000 0.000 0.234 52 G C -0.963 173.900 174.900 -0.061 0.000 1.284 52 G CA 0.009 45.064 45.100 -0.074 0.000 0.873 52 G HN 0.399 nan 8.290 nan 0.000 0.549 53 P HA 0.095 nan 4.420 nan 0.000 0.268 53 P C 0.320 177.634 177.300 0.023 0.000 1.205 53 P CA -0.325 62.774 63.100 -0.002 0.000 0.771 53 P CB 0.698 32.403 31.700 0.008 0.000 0.858 54 C N 2.094 121.407 119.300 0.022 0.000 2.563 54 C HA 0.294 4.754 4.460 0.000 0.000 0.358 54 C C 2.547 177.568 174.990 0.052 0.000 1.336 54 C CA 0.469 59.513 59.018 0.043 0.000 2.454 54 C CB -0.067 27.695 27.740 0.036 0.000 2.448 54 C HN 0.750 nan 8.230 nan 0.000 0.670 55 A N 0.562 123.420 122.820 0.063 0.000 1.940 55 A HA -0.176 4.144 4.320 0.000 0.000 0.219 55 A C 1.880 179.490 177.584 0.044 0.000 1.176 55 A CA 2.068 54.141 52.037 0.060 0.000 0.631 55 A CB -0.578 18.459 19.000 0.061 0.000 0.814 55 A HN 0.942 nan 8.150 nan 0.000 0.446 56 E N 0.152 120.375 120.200 0.038 0.000 2.085 56 E HA -0.144 4.206 4.350 0.000 0.000 0.194 56 E C 1.880 178.496 176.600 0.025 0.000 0.994 56 E CA 1.293 57.710 56.400 0.029 0.000 0.801 56 E CB -0.333 29.383 29.700 0.027 0.000 0.743 56 E HN 0.670 nan 8.360 nan 0.000 0.453 57 L N -0.118 121.121 121.223 0.027 0.000 2.156 57 L HA -0.097 4.243 4.340 0.000 0.000 0.208 57 L C 2.193 179.074 176.870 0.018 0.000 1.095 57 L CA 0.493 55.346 54.840 0.022 0.000 0.770 57 L CB -0.372 41.698 42.059 0.018 0.000 0.914 57 L HN 0.070 nan 8.230 nan 0.000 0.439 58 V N -0.547 119.381 119.914 0.024 0.000 2.427 58 V HA -0.203 3.917 4.120 0.000 0.000 0.248 58 V C 2.470 178.575 176.094 0.018 0.000 1.051 58 V CA 1.175 63.488 62.300 0.021 0.000 1.048 58 V CB 0.005 31.848 31.823 0.033 0.000 0.666 58 V HN 0.180 nan 8.190 nan 0.000 0.456 59 V N -0.086 119.843 119.914 0.025 0.000 2.343 59 V HA -0.245 3.875 4.120 0.000 0.000 0.247 59 V C 2.309 178.393 176.094 -0.017 0.000 1.051 59 V CA 1.880 64.199 62.300 0.031 0.000 1.036 59 V CB -0.462 31.386 31.823 0.041 0.000 0.654 59 V HN 0.447 nan 8.190 nan 0.000 0.451 60 L N 0.230 121.442 121.223 -0.017 0.000 2.083 60 L HA -0.110 4.230 4.340 0.000 0.000 0.209 60 L C 2.571 179.415 176.870 -0.042 0.000 1.083 60 L CA 1.861 56.688 54.840 -0.022 0.000 0.752 60 L CB -1.213 40.873 42.059 0.046 0.000 0.899 60 L HN 0.497 nan 8.230 nan 0.000 0.433 61 G N -1.030 107.751 108.800 -0.032 0.000 2.448 61 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 61 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 61 G C 1.582 176.437 174.900 -0.075 0.000 1.135 61 G CA 0.915 45.989 45.100 -0.043 0.000 0.784 61 G HN 0.260 nan 8.290 nan 0.000 0.543 62 T N 1.476 115.985 114.554 -0.075 0.000 2.812 62 T HA 0.115 4.465 4.350 0.000 0.000 0.264 62 T C 2.828 177.351 174.700 -0.295 0.000 1.042 62 T CA 1.218 63.273 62.100 -0.075 0.000 1.140 62 T CB -0.217 68.674 68.868 0.038 0.000 0.870 62 T HN 0.327 nan 8.240 nan 0.000 0.445 63 A N 1.551 124.063 122.820 -0.515 0.000 1.898 63 A HA 0.203 4.523 4.320 0.000 0.000 0.216 63 A C 2.639 179.865 177.584 -0.596 0.000 1.181 63 A CA 1.726 53.089 52.037 -1.124 0.000 0.620 63 A CB -1.099 17.439 19.000 -0.769 0.000 0.819 63 A HN 0.485 nan 8.150 nan 0.000 0.442 64 A N -0.060 122.589 122.820 -0.285 0.000 1.902 64 A HA 0.142 4.462 4.320 0.000 0.000 0.217 64 A C 2.444 179.948 177.584 -0.134 0.000 1.181 64 A CA 2.027 53.972 52.037 -0.153 0.000 0.623 64 A CB -0.971 17.982 19.000 -0.079 0.000 0.818 64 A HN 1.117 nan 8.150 nan 0.000 0.443 65 A N -0.748 121.994 122.820 -0.130 0.000 2.070 65 A HA 0.271 4.591 4.320 0.000 0.000 0.220 65 A C 2.016 179.564 177.584 -0.060 0.000 1.159 65 A CA 1.675 53.668 52.037 -0.074 0.000 0.656 65 A CB -0.528 18.444 19.000 -0.047 0.000 0.800 65 A HN 1.119 nan 8.150 nan 0.000 0.453 66 A N -1.920 120.831 122.820 -0.114 0.000 2.423 66 A HA 0.575 4.895 4.320 0.000 0.000 0.246 66 A C 1.204 178.773 177.584 -0.026 0.000 1.278 66 A CA 0.896 52.920 52.037 -0.022 0.000 0.903 66 A CB -0.812 18.258 19.000 0.116 0.000 0.997 66 A HN 1.923 nan 8.150 nan 0.000 0.510 67 A N -1.425 121.353 122.820 -0.069 0.000 2.687 67 A HA -0.069 4.251 4.320 0.000 0.000 0.299 67 A C 1.589 179.158 177.584 -0.025 0.000 1.497 67 A CA 1.243 53.257 52.037 -0.039 0.000 0.751 67 A CB -2.005 16.992 19.000 -0.005 0.000 1.048 67 A HN 1.874 nan 8.150 nan 0.000 0.464 68 A N -0.843 121.918 122.820 -0.098 0.000 1.969 68 A HA 0.441 4.761 4.320 0.000 0.000 0.218 68 A C 2.562 180.162 177.584 0.027 0.000 1.169 68 A CA 2.131 54.149 52.037 -0.033 0.000 0.635 68 A CB -0.687 18.158 19.000 -0.258 0.000 0.810 68 A HN 2.961 nan 8.150 nan 0.000 0.445 69 G N -0.046 108.764 108.800 0.017 0.000 2.498 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.245 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.245 69 G C -0.076 174.899 174.900 0.125 0.000 1.204 69 G CA 0.117 45.249 45.100 0.054 0.000 0.933 69 G HN 1.556 nan 8.290 nan 0.000 0.574 70 N N 0.487 119.262 118.700 0.124 0.000 2.470 70 N HA 0.483 5.223 4.740 0.000 0.000 0.268 70 N C 0.196 175.781 175.510 0.125 0.000 1.136 70 N CA -0.554 52.618 53.050 0.203 0.000 0.961 70 N CB 0.792 39.358 38.487 0.131 0.000 1.067 70 N HN 0.683 nan 8.380 nan 0.000 0.468 71 L N 1.882 123.130 121.223 0.042 0.000 2.350 71 L HA 0.293 4.633 4.340 0.000 0.000 0.275 71 L C 1.435 178.286 176.870 -0.032 0.000 1.099 71 L CA -0.622 54.147 54.840 -0.119 0.000 0.808 71 L CB 1.508 43.307 42.059 -0.434 0.000 1.149 71 L HN 0.896 nan 8.230 nan 0.000 0.442 72 T N -2.705 111.844 114.554 -0.008 0.000 2.990 72 T HA 0.116 4.466 4.350 0.000 0.000 0.249 72 T C 0.307 175.008 174.700 0.002 0.000 1.039 72 T CA -0.210 61.896 62.100 0.010 0.000 1.036 72 T CB 0.239 69.118 68.868 0.018 0.000 0.994 72 T HN 0.527 nan 8.240 nan 0.000 0.489 73 C N 0.091 119.386 119.300 -0.009 0.000 3.239 73 C HA 0.838 5.298 4.460 0.000 0.000 0.329 73 C C -1.716 173.268 174.990 -0.010 0.000 1.252 73 C CA -1.096 57.920 59.018 -0.004 0.000 1.323 73 C CB 1.103 28.845 27.740 0.002 0.000 1.663 73 C HN 0.685 nan 8.230 nan 0.000 0.487 74 I N 3.391 123.959 120.570 -0.005 0.000 3.006 74 I HA 0.837 5.007 4.170 0.000 0.000 0.306 74 I C -1.496 174.626 176.117 0.007 0.000 1.250 74 I CA -0.408 60.891 61.300 -0.001 0.000 0.996 74 I CB 2.101 40.095 38.000 -0.011 0.000 1.261 74 I HN 0.613 nan 8.210 nan 0.000 0.442 75 V N 5.185 125.106 119.914 0.011 0.000 3.120 75 V HA 0.923 5.043 4.120 0.000 0.000 0.303 75 V C -1.395 174.711 176.094 0.019 0.000 1.238 75 V CA -0.098 62.210 62.300 0.014 0.000 1.008 75 V CB 2.107 33.937 31.823 0.011 0.000 1.064 75 V HN 0.925 nan 8.190 nan 0.000 0.434 76 A N 6.056 128.889 122.820 0.021 0.000 2.343 76 A HA 0.904 5.224 4.320 0.000 0.000 0.316 76 A C -1.314 176.285 177.584 0.025 0.000 1.104 76 A CA -0.558 51.495 52.037 0.027 0.000 0.768 76 A CB 1.232 20.251 19.000 0.031 0.000 1.213 76 A HN 0.643 nan 8.150 nan 0.000 0.456 77 I N 2.432 123.019 120.570 0.027 0.000 2.436 77 I HA 0.432 4.602 4.170 0.000 0.000 0.289 77 I C 0.826 176.961 176.117 0.030 0.000 1.010 77 I CA -0.235 61.080 61.300 0.025 0.000 1.098 77 I CB 1.107 39.119 38.000 0.020 0.000 1.266 77 I HN 0.765 nan 8.210 nan 0.000 0.434 78 G N 5.206 114.023 108.800 0.028 0.000 2.476 78 G HA2 0.350 4.310 3.960 0.000 0.000 0.286 78 G HA3 0.350 4.310 3.960 0.000 0.000 0.286 78 G C 0.204 175.121 174.900 0.028 0.000 1.177 78 G CA -0.436 44.683 45.100 0.031 0.000 0.870 78 G HN 0.710 nan 8.290 nan 0.000 0.528 79 N N -0.477 118.241 118.700 0.031 0.000 2.328 79 N HA 0.092 4.832 4.740 0.000 0.000 0.277 79 N C 0.267 175.788 175.510 0.019 0.000 1.286 79 N CA -0.154 52.913 53.050 0.028 0.000 0.949 79 N CB 0.155 38.662 38.487 0.034 0.000 1.136 79 N HN 0.559 nan 8.380 nan 0.000 0.550 80 E N -2.497 117.713 120.200 0.016 0.000 2.971 80 E HA -0.279 4.071 4.350 0.000 0.000 0.278 80 E C -0.589 176.017 176.600 0.010 0.000 1.009 80 E CA 0.876 57.282 56.400 0.010 0.000 0.862 80 E CB -2.123 27.581 29.700 0.007 0.000 1.436 80 E HN 0.789 nan 8.360 nan 0.000 0.434 81 N N -0.648 118.059 118.700 0.012 0.000 2.735 81 N HA -0.237 4.503 4.740 0.000 0.000 0.248 81 N C 0.711 176.227 175.510 0.010 0.000 1.083 81 N CA 1.402 54.459 53.050 0.010 0.000 0.703 81 N CB -0.602 37.890 38.487 0.008 0.000 1.005 81 N HN 0.434 nan 8.380 nan 0.000 0.550 82 R N -0.348 120.160 120.500 0.012 0.000 2.193 82 R HA 0.165 4.505 4.340 0.000 0.000 0.213 82 R C 1.642 177.950 176.300 0.013 0.000 1.055 82 R CA 0.827 56.934 56.100 0.012 0.000 0.995 82 R CB -0.099 30.210 30.300 0.015 0.000 0.893 82 R HN 0.468 nan 8.270 nan 0.000 0.459 83 G N 1.206 110.014 108.800 0.013 0.000 2.542 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 83 G C -0.146 174.763 174.900 0.015 0.000 1.286 83 G CA -0.524 44.584 45.100 0.013 0.000 0.904 83 G HN 0.143 nan 8.290 nan 0.000 0.577 84 I N 1.228 121.807 120.570 0.014 0.000 2.618 84 I HA 0.315 4.485 4.170 0.000 0.000 0.284 84 I C 0.585 176.712 176.117 0.017 0.000 1.146 84 I CA 0.279 61.588 61.300 0.015 0.000 1.425 84 I CB 0.273 38.281 38.000 0.013 0.000 1.383 84 I HN 0.344 nan 8.210 nan 0.000 0.562 85 L N 5.903 127.139 121.223 0.020 0.000 2.356 85 L HA 0.374 4.714 4.340 0.000 0.000 0.277 85 L C 0.059 176.942 176.870 0.023 0.000 0.996 85 L CA -0.549 54.304 54.840 0.023 0.000 0.822 85 L CB 1.775 43.851 42.059 0.028 0.000 1.256 85 L HN 0.534 nan 8.230 nan 0.000 0.413 86 S N 3.718 119.431 115.700 0.021 0.000 2.562 86 S HA 0.199 4.669 4.470 0.000 0.000 0.281 86 S C -2.084 172.531 174.600 0.024 0.000 1.333 86 S CA -0.794 57.419 58.200 0.021 0.000 1.052 86 S CB 0.283 63.495 63.200 0.019 0.000 0.884 86 S HN 0.421 nan 8.310 nan 0.000 0.506 87 P HA 0.090 nan 4.420 nan 0.000 0.266 87 P C 0.422 177.738 177.300 0.027 0.000 1.195 87 P CA -0.441 62.675 63.100 0.027 0.000 0.768 87 P CB -0.039 31.677 31.700 0.026 0.000 0.838 88 C N 0.914 120.231 119.300 0.028 0.000 2.633 88 C HA 0.437 4.897 4.460 0.000 0.000 0.345 88 C C 2.389 177.394 174.990 0.025 0.000 1.384 88 C CA 0.379 59.413 59.018 0.027 0.000 2.418 88 C CB -0.755 27.001 27.740 0.028 0.000 2.425 88 C HN 0.743 nan 8.230 nan 0.000 0.705 89 G N 0.074 108.888 108.800 0.022 0.000 2.440 89 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 89 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 89 G C 1.774 176.688 174.900 0.023 0.000 1.154 89 G CA 0.990 46.103 45.100 0.022 0.000 0.767 89 G HN 0.967 nan 8.290 nan 0.000 0.552 90 R N -0.527 119.984 120.500 0.018 0.000 2.073 90 R HA -0.067 4.273 4.340 0.000 0.000 0.234 90 R C 2.599 178.914 176.300 0.024 0.000 1.134 90 R CA 1.692 57.802 56.100 0.016 0.000 0.952 90 R CB -0.699 29.604 30.300 0.005 0.000 0.850 90 R HN 0.342 nan 8.270 nan 0.000 0.433 91 C N 0.447 119.762 119.300 0.025 0.000 2.413 91 C HA -0.030 4.431 4.460 0.000 0.000 0.276 91 C C 2.610 177.622 174.990 0.037 0.000 1.248 91 C CA 0.803 59.839 59.018 0.030 0.000 1.742 91 C CB -0.986 26.771 27.740 0.029 0.000 2.017 91 C HN 0.542 nan 8.230 nan 0.000 0.481 92 R N 0.283 120.804 120.500 0.035 0.000 2.091 92 R HA -0.206 4.134 4.340 0.000 0.000 0.238 92 R C 2.250 178.578 176.300 0.046 0.000 1.136 92 R CA 1.756 57.879 56.100 0.039 0.000 0.959 92 R CB -0.415 29.906 30.300 0.035 0.000 0.856 92 R HN 0.487 nan 8.270 nan 0.000 0.437 93 Q N 0.643 120.472 119.800 0.049 0.000 2.046 93 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 93 Q C 2.022 178.056 176.000 0.056 0.000 0.975 93 Q CA 1.567 57.408 55.803 0.062 0.000 0.836 93 Q CB -0.072 28.709 28.738 0.072 0.000 0.896 93 Q HN 0.137 nan 8.270 nan 0.000 0.428 94 V N 0.503 120.446 119.914 0.049 0.000 2.343 94 V HA -0.256 3.864 4.120 0.000 0.000 0.247 94 V C 2.295 178.425 176.094 0.061 0.000 1.051 94 V CA 1.694 64.022 62.300 0.046 0.000 1.036 94 V CB -0.634 31.214 31.823 0.041 0.000 0.654 94 V HN 0.353 nan 8.190 nan 0.000 0.451 95 L N -0.758 120.508 121.223 0.071 0.000 2.046 95 L HA -0.174 4.166 4.340 0.000 0.000 0.208 95 L C 2.461 179.382 176.870 0.085 0.000 1.077 95 L CA 1.273 56.173 54.840 0.100 0.000 0.747 95 L CB -0.615 41.488 42.059 0.074 0.000 0.896 95 L HN 0.344 nan 8.230 nan 0.000 0.432 96 L N -0.194 121.062 121.223 0.055 0.000 2.046 96 L HA -0.211 4.129 4.340 0.000 0.000 0.208 96 L C 1.988 178.867 176.870 0.014 0.000 1.077 96 L CA 1.919 56.781 54.840 0.036 0.000 0.747 96 L CB -0.663 41.414 42.059 0.031 0.000 0.896 96 L HN 0.198 nan 8.230 nan 0.000 0.432 97 D N -0.797 119.610 120.400 0.011 0.000 2.183 97 D HA -0.077 4.563 4.640 0.000 0.000 0.203 97 D C 2.228 178.496 176.300 -0.054 0.000 0.969 97 D CA 1.388 55.377 54.000 -0.018 0.000 0.842 97 D CB 0.121 40.920 40.800 -0.002 0.000 0.957 97 D HN 0.395 nan 8.370 nan 0.000 0.484 98 L N -0.974 120.212 121.223 -0.062 0.000 2.408 98 L HA 0.091 4.431 4.340 0.000 0.000 0.215 98 L C 0.198 176.803 176.870 -0.442 0.000 1.081 98 L CA 0.468 55.182 54.840 -0.210 0.000 0.840 98 L CB 0.242 42.199 42.059 -0.171 0.000 1.002 98 L HN -0.043 nan 8.230 nan 0.000 0.468 99 H N -0.624 118.442 119.070 -0.007 0.000 2.439 99 H HA 0.145 4.701 4.556 0.000 0.000 0.228 99 H C -1.793 173.535 175.328 -0.001 0.000 1.423 99 H CA -1.189 54.856 56.048 -0.004 0.000 1.386 99 H CB 0.550 30.311 29.762 -0.001 0.000 1.641 99 H HN -0.089 nan 8.280 nan 0.000 0.508 100 P HA -0.138 nan 4.420 nan 0.000 0.220 100 P C 1.405 178.730 177.300 0.041 0.000 1.144 100 P CA 1.283 64.403 63.100 0.033 0.000 0.800 100 P CB 0.321 32.022 31.700 0.001 0.000 0.772 101 G N -0.902 107.932 108.800 0.056 0.000 3.088 101 G HA2 0.123 4.083 3.960 0.000 0.000 0.217 101 G HA3 0.123 4.083 3.960 0.000 0.000 0.217 101 G C 0.575 175.505 174.900 0.049 0.000 1.159 101 G CA -0.273 44.854 45.100 0.045 0.000 0.760 101 G HN 0.269 nan 8.290 nan 0.000 0.550 102 I N 0.482 121.092 120.570 0.066 0.000 2.882 102 I HA 0.303 4.473 4.170 0.000 0.000 0.286 102 I C -0.154 175.981 176.117 0.030 0.000 1.139 102 I CA -0.225 61.102 61.300 0.045 0.000 1.379 102 I CB 0.867 38.894 38.000 0.044 0.000 1.410 102 I HN -0.091 nan 8.210 nan 0.000 0.594 103 K N 4.881 125.292 120.400 0.018 0.000 2.267 103 K HA 0.741 5.061 4.320 0.000 0.000 0.246 103 K C -1.282 175.325 176.600 0.012 0.000 0.954 103 K CA -0.842 55.455 56.287 0.016 0.000 0.824 103 K CB 1.984 34.492 32.500 0.013 0.000 1.167 103 K HN 0.611 nan 8.250 nan 0.000 0.431 104 A N 2.588 125.416 122.820 0.014 0.000 2.355 104 A HA 0.555 4.875 4.320 0.000 0.000 0.317 104 A C -0.570 177.022 177.584 0.012 0.000 1.094 104 A CA -0.791 51.254 52.037 0.013 0.000 0.764 104 A CB 0.451 19.462 19.000 0.017 0.000 1.230 104 A HN 0.701 nan 8.150 nan 0.000 0.448 105 I N 2.929 123.506 120.570 0.011 0.000 2.371 105 I HA 0.402 4.572 4.170 0.000 0.000 0.290 105 I C 0.146 176.270 176.117 0.012 0.000 1.028 105 I CA -0.153 61.153 61.300 0.010 0.000 1.345 105 I CB 1.025 39.030 38.000 0.009 0.000 1.407 105 I HN 0.574 nan 8.210 nan 0.000 0.501 106 V N 3.129 123.050 119.914 0.012 0.000 3.167 106 V HA 0.580 4.700 4.120 0.000 0.000 0.310 106 V C -0.697 175.404 176.094 0.011 0.000 1.207 106 V CA -1.226 61.081 62.300 0.012 0.000 1.059 106 V CB 1.979 33.810 31.823 0.013 0.000 1.079 106 V HN 0.565 nan 8.190 nan 0.000 0.446 107 K N 1.845 122.251 120.400 0.011 0.000 2.172 107 K HA 0.469 4.790 4.320 0.000 0.000 0.276 107 K C -0.732 175.873 176.600 0.009 0.000 1.013 107 K CA -0.494 55.799 56.287 0.009 0.000 0.913 107 K CB 0.916 33.422 32.500 0.009 0.000 1.055 107 K HN 0.975 nan 8.250 nan 0.000 0.461 108 D N 0.604 121.008 120.400 0.008 0.000 2.478 108 D HA -0.025 4.615 4.640 0.000 0.000 0.269 108 D C 0.894 177.198 176.300 0.007 0.000 1.232 108 D CA -0.566 53.438 54.000 0.007 0.000 1.059 108 D CB 0.396 41.200 40.800 0.007 0.000 1.104 108 D HN 0.384 nan 8.370 nan 0.000 0.566 109 S N -0.970 114.734 115.700 0.007 0.000 2.402 109 S HA -0.225 4.245 4.470 0.000 0.000 0.233 109 S C 0.821 175.424 174.600 0.006 0.000 1.030 109 S CA 1.225 59.428 58.200 0.006 0.000 1.003 109 S CB -0.455 62.748 63.200 0.006 0.000 0.813 109 S HN 0.538 nan 8.310 nan 0.000 0.477 110 D N 1.251 121.654 120.400 0.005 0.000 2.325 110 D HA 0.273 4.913 4.640 0.000 0.000 0.225 110 D C 1.379 177.682 176.300 0.005 0.000 1.096 110 D CA 0.639 54.642 54.000 0.005 0.000 0.844 110 D CB -0.075 40.728 40.800 0.004 0.000 0.925 110 D HN 0.603 nan 8.370 nan 0.000 0.513 111 G N 1.227 110.031 108.800 0.006 0.000 2.166 111 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 111 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 111 G C 0.315 175.219 174.900 0.006 0.000 0.986 111 G CA 0.110 45.214 45.100 0.006 0.000 0.683 111 G HN 0.205 nan 8.290 nan 0.000 0.527 112 Q N 0.015 119.819 119.800 0.006 0.000 2.230 112 Q HA 0.447 4.787 4.340 0.000 0.000 0.253 112 Q C -2.408 173.595 176.000 0.006 0.000 0.919 112 Q CA -2.288 53.519 55.803 0.005 0.000 0.908 112 Q CB 1.299 30.039 28.738 0.004 0.000 1.245 112 Q HN 0.151 nan 8.270 nan 0.000 0.437 113 P HA 0.007 nan 4.420 nan 0.000 0.262 113 P C -0.527 176.777 177.300 0.006 0.000 1.182 113 P CA 0.499 63.603 63.100 0.006 0.000 0.761 113 P CB 0.557 32.260 31.700 0.005 0.000 0.795 114 T N 1.925 116.483 114.554 0.007 0.000 2.993 114 T HA 0.629 4.979 4.350 0.000 0.000 0.312 114 T C -1.299 173.406 174.700 0.008 0.000 1.115 114 T CA -0.609 61.495 62.100 0.007 0.000 1.027 114 T CB 0.566 69.438 68.868 0.007 0.000 1.116 114 T HN 0.245 nan 8.240 nan 0.000 0.464 115 A N 4.021 126.845 122.820 0.008 0.000 2.309 115 A HA 0.692 5.012 4.320 0.000 0.000 0.290 115 A C -0.310 177.280 177.584 0.010 0.000 1.206 115 A CA -0.361 51.681 52.037 0.009 0.000 0.850 115 A CB 0.239 19.244 19.000 0.008 0.000 1.118 115 A HN 0.751 nan 8.150 nan 0.000 0.523 116 V N 2.476 122.397 119.914 0.011 0.000 2.555 116 V HA 0.599 4.719 4.120 0.000 0.000 0.302 116 V C 1.077 177.179 176.094 0.014 0.000 1.038 116 V CA -0.380 61.927 62.300 0.012 0.000 0.887 116 V CB 1.737 33.568 31.823 0.013 0.000 0.991 116 V HN 1.130 nan 8.190 nan 0.000 0.434 117 G N 2.044 110.853 108.800 0.014 0.000 2.380 117 G HA2 0.236 4.196 3.960 0.000 0.000 0.242 117 G HA3 0.236 4.196 3.960 0.000 0.000 0.242 117 G C 0.806 175.718 174.900 0.019 0.000 1.298 117 G CA -0.109 45.001 45.100 0.017 0.000 0.878 117 G HN 0.763 nan 8.290 nan 0.000 0.542 118 I N 1.625 122.210 120.570 0.023 0.000 2.335 118 I HA -0.152 4.018 4.170 0.000 0.000 0.251 118 I C 2.690 178.822 176.117 0.024 0.000 1.129 118 I CA 1.308 62.624 61.300 0.027 0.000 1.402 118 I CB -0.060 37.961 38.000 0.035 0.000 1.069 118 I HN 0.611 nan 8.210 nan 0.000 0.424 119 R N 0.151 120.664 120.500 0.021 0.000 2.152 119 R HA -0.122 4.218 4.340 0.000 0.000 0.232 119 R C 1.850 178.161 176.300 0.017 0.000 1.117 119 R CA 1.135 57.245 56.100 0.017 0.000 0.981 119 R CB -0.287 30.020 30.300 0.012 0.000 0.870 119 R HN 0.400 nan 8.270 nan 0.000 0.451 120 E N 0.590 120.800 120.200 0.017 0.000 2.274 120 E HA -0.084 4.266 4.350 0.000 0.000 0.194 120 E C 1.787 178.398 176.600 0.017 0.000 0.996 120 E CA 0.755 57.164 56.400 0.015 0.000 0.840 120 E CB 0.089 29.797 29.700 0.014 0.000 0.772 120 E HN 0.389 nan 8.360 nan 0.000 0.491 121 L N -0.145 121.090 121.223 0.020 0.000 2.554 121 L HA 0.108 4.448 4.340 0.000 0.000 0.226 121 L C 0.965 177.850 176.870 0.025 0.000 1.137 121 L CA 0.254 55.107 54.840 0.021 0.000 0.863 121 L CB 0.244 42.317 42.059 0.023 0.000 0.985 121 L HN -0.063 nan 8.230 nan 0.000 0.451 122 L N 0.860 122.099 121.223 0.026 0.000 2.502 122 L HA 0.348 4.688 4.340 0.000 0.000 0.249 122 L C -2.355 174.533 176.870 0.030 0.000 1.446 122 L CA -1.557 53.302 54.840 0.032 0.000 0.887 122 L CB 1.195 43.277 42.059 0.039 0.000 1.126 122 L HN -0.141 nan 8.230 nan 0.000 0.509 123 P HA -0.029 nan 4.420 nan 0.000 0.266 123 P C 0.622 177.939 177.300 0.027 0.000 1.195 123 P CA 0.389 63.502 63.100 0.022 0.000 0.768 123 P CB 0.613 32.325 31.700 0.019 0.000 0.838 124 S N 0.337 116.051 115.700 0.023 0.000 3.477 124 S HA -0.170 4.300 4.470 0.000 0.000 0.371 124 S C 0.677 175.302 174.600 0.042 0.000 0.965 124 S CA 0.233 58.449 58.200 0.027 0.000 1.239 124 S CB -2.321 60.895 63.200 0.027 0.000 0.918 124 S HN 0.845 nan 8.310 nan 0.000 0.498 125 G N 0.676 109.499 108.800 0.039 0.000 2.554 125 G HA2 0.373 4.333 3.960 0.000 0.000 0.238 125 G HA3 0.373 4.333 3.960 0.000 0.000 0.238 125 G C -0.174 174.773 174.900 0.079 0.000 1.259 125 G CA -0.195 44.942 45.100 0.062 0.000 0.843 125 G HN 0.839 nan 8.290 nan 0.000 0.582 126 Y N 0.000 120.301 120.300 0.002 0.000 2.660 126 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 126 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 126 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758