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 1o1o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KLADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 4.670 125.905 121.223 0.021 0.000 2.268 2 L HA 0.409 4.748 4.340 -0.001 0.000 0.289 2 L C 0.773 177.655 176.870 0.020 0.000 1.064 2 L CA -0.441 54.420 54.840 0.034 0.000 0.824 2 L CB 1.226 43.323 42.059 0.063 0.000 1.202 2 L HN 0.511 nan 8.230 nan 0.000 0.433 3 S N 3.360 119.068 115.700 0.012 0.000 2.589 3 S HA 0.223 4.692 4.470 -0.001 0.000 0.265 3 S C -1.731 172.871 174.600 0.003 0.000 1.342 3 S CA -0.997 57.206 58.200 0.005 0.000 1.005 3 S CB 0.842 64.043 63.200 0.000 0.000 0.909 3 S HN 0.380 nan 8.310 nan 0.000 0.555 4 P HA -0.002 nan 4.420 nan 0.000 0.218 4 P C 1.404 178.699 177.300 -0.008 0.000 1.148 4 P CA 1.772 64.869 63.100 -0.004 0.000 0.822 4 P CB -0.239 31.459 31.700 -0.004 0.000 0.784 5 A N -0.441 122.375 122.820 -0.007 0.000 1.968 5 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 5 A C 1.957 179.534 177.584 -0.012 0.000 1.169 5 A CA 1.491 53.522 52.037 -0.010 0.000 0.638 5 A CB -1.149 17.845 19.000 -0.009 0.000 0.812 5 A HN 0.061 nan 8.150 nan 0.000 0.446 6 D N 0.448 120.843 120.400 -0.008 0.000 2.104 6 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 6 D C 1.854 178.137 176.300 -0.028 0.000 0.994 6 D CA 1.407 55.404 54.000 -0.006 0.000 0.830 6 D CB -0.239 40.570 40.800 0.015 0.000 0.959 6 D HN 0.496 nan 8.370 nan 0.000 0.452 7 K N 0.163 120.546 120.400 -0.027 0.000 2.063 7 K HA -0.086 4.234 4.320 -0.001 0.000 0.208 7 K C 2.176 178.738 176.600 -0.064 0.000 1.048 7 K CA 1.173 57.426 56.287 -0.056 0.000 0.928 7 K CB -0.369 32.111 32.500 -0.034 0.000 0.713 7 K HN 0.083 nan 8.250 nan 0.000 0.442 8 T N 1.617 116.149 114.554 -0.037 0.000 2.746 8 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 8 T C 1.624 176.308 174.700 -0.026 0.000 1.039 8 T CA 1.294 63.377 62.100 -0.029 0.000 1.142 8 T CB -0.221 68.637 68.868 -0.017 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.444 9 N N 0.906 119.590 118.700 -0.026 0.000 2.084 9 N HA -0.054 4.685 4.740 -0.001 0.000 0.190 9 N C 1.977 177.475 175.510 -0.020 0.000 1.030 9 N CA 0.759 53.800 53.050 -0.014 0.000 0.849 9 N CB -0.786 37.694 38.487 -0.012 0.000 1.012 9 N HN 0.198 nan 8.380 nan 0.000 0.423 10 V N 1.563 121.428 119.914 -0.081 0.000 2.343 10 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 10 V C 2.164 178.198 176.094 -0.099 0.000 1.051 10 V CA 1.489 63.689 62.300 -0.166 0.000 1.036 10 V CB -0.372 31.172 31.823 -0.465 0.000 0.654 10 V HN 0.310 nan 8.190 nan 0.000 0.451 11 K N 0.260 120.605 120.400 -0.092 0.000 2.057 11 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 11 K C 2.338 178.964 176.600 0.043 0.000 1.049 11 K CA 1.484 57.759 56.287 -0.020 0.000 0.931 11 K CB -0.442 32.036 32.500 -0.036 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 A N 1.529 124.365 122.820 0.027 0.000 1.902 12 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 12 A C 2.368 179.996 177.584 0.073 0.000 1.181 12 A CA 1.960 54.022 52.037 0.042 0.000 0.623 12 A CB -0.681 18.336 19.000 0.028 0.000 0.818 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 A N -1.820 121.059 122.820 0.099 0.000 1.898 13 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 13 A C 2.136 179.837 177.584 0.195 0.000 1.181 13 A CA 1.167 53.292 52.037 0.146 0.000 0.620 13 A CB -0.843 18.266 19.000 0.181 0.000 0.819 13 A HN 0.819 nan 8.150 nan 0.000 0.442 14 W N 0.787 122.084 121.300 -0.005 0.000 2.402 14 W HA -0.124 4.535 4.660 -0.001 0.000 0.286 14 W C 2.075 178.598 176.519 0.008 0.000 1.221 14 W CA 1.168 58.517 57.345 0.005 0.000 1.257 14 W CB -0.216 29.219 29.460 -0.040 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 G N 0.991 109.850 108.800 0.098 0.000 2.446 15 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 15 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 15 G C 1.533 176.402 174.900 -0.051 0.000 1.168 15 G CA 0.980 46.085 45.100 0.008 0.000 0.771 15 G HN 0.002 nan 8.290 nan 0.000 0.551 16 K N 0.347 120.737 120.400 -0.017 0.000 2.063 16 K HA -0.004 4.315 4.320 -0.001 0.000 0.208 16 K C 2.686 179.252 176.600 -0.057 0.000 1.048 16 K CA 0.570 56.851 56.287 -0.010 0.000 0.928 16 K CB -1.038 31.484 32.500 0.038 0.000 0.713 16 K HN 0.256 nan 8.250 nan 0.000 0.442 17 V N 0.052 119.873 119.914 -0.156 0.000 2.287 17 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 17 V C 1.812 177.683 176.094 -0.371 0.000 1.053 17 V CA 1.847 63.965 62.300 -0.303 0.000 1.027 17 V CB -1.235 30.160 31.823 -0.713 0.000 0.646 17 V HN 0.612 nan 8.190 nan 0.000 0.447 18 G N 0.021 108.582 108.800 -0.397 0.000 2.651 18 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.315 18 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.315 18 G C 1.087 175.772 174.900 -0.359 0.000 1.258 18 G CA 0.768 45.689 45.100 -0.299 0.000 1.002 18 G HN 1.222 nan 8.290 nan 0.000 0.551 19 A N -1.239 121.368 122.820 -0.356 0.000 2.168 19 A HA 0.149 4.468 4.320 -0.001 0.000 0.215 19 A C 1.760 179.013 177.584 -0.550 0.000 1.152 19 A CA 1.861 53.657 52.037 -0.402 0.000 0.716 19 A CB -0.468 18.300 19.000 -0.386 0.000 0.794 19 A HN 0.706 nan 8.150 nan 0.000 0.465 20 H N -0.653 118.114 119.070 -0.504 0.000 2.547 20 H HA 0.203 4.758 4.556 -0.001 0.000 0.266 20 H C 2.264 177.060 175.328 -0.888 0.000 0.988 20 H CA 0.650 56.231 56.048 -0.778 0.000 1.147 20 H CB -0.138 28.886 29.762 -1.230 0.000 1.365 20 H HN 0.564 nan 8.280 nan 0.000 0.589 21 A N 0.890 123.377 122.820 -0.554 0.000 1.908 21 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 21 A C 2.799 180.294 177.584 -0.149 0.000 1.181 21 A CA 1.669 53.461 52.037 -0.408 0.000 0.627 21 A CB -1.087 17.718 19.000 -0.325 0.000 0.818 21 A HN 0.456 nan 8.150 nan 0.000 0.445 22 G N -0.609 108.116 108.800 -0.124 0.000 2.446 22 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 22 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 22 G C 1.493 176.382 174.900 -0.018 0.000 1.168 22 G CA 1.136 46.212 45.100 -0.038 0.000 0.771 22 G HN 0.688 nan 8.290 nan 0.000 0.551 23 E N -0.569 119.594 120.200 -0.063 0.000 2.058 23 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 23 E C 2.213 178.898 176.600 0.143 0.000 0.997 23 E CA 1.114 57.525 56.400 0.019 0.000 0.801 23 E CB -0.255 29.447 29.700 0.003 0.000 0.746 23 E HN 0.472 nan 8.360 nan 0.000 0.450 24 Y N 0.139 120.376 120.300 -0.105 0.000 2.224 24 Y HA -0.025 4.525 4.550 -0.001 0.000 0.289 24 Y C 2.535 178.421 175.900 -0.023 0.000 1.146 24 Y CA 1.025 59.055 58.100 -0.116 0.000 1.182 24 Y CB -1.291 37.069 38.460 -0.167 0.000 0.983 24 Y HN 0.190 nan 8.280 nan 0.000 0.524 25 G N -0.371 108.532 108.800 0.173 0.000 2.418 25 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 25 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 25 G C 1.966 176.901 174.900 0.058 0.000 1.158 25 G CA 1.208 46.375 45.100 0.112 0.000 0.771 25 G HN 0.453 nan 8.290 nan 0.000 0.545 26 A N 0.592 123.451 122.820 0.065 0.000 1.898 26 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 26 A C 2.149 179.763 177.584 0.049 0.000 1.181 26 A CA 1.956 54.028 52.037 0.057 0.000 0.620 26 A CB -0.437 18.598 19.000 0.059 0.000 0.819 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.046 120.198 120.200 0.072 0.000 2.110 27 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 27 E C 2.084 178.688 176.600 0.006 0.000 0.988 27 E CA 0.991 57.430 56.400 0.064 0.000 0.804 27 E CB -0.240 29.514 29.700 0.090 0.000 0.745 27 E HN 0.533 nan 8.360 nan 0.000 0.458 28 A N 0.943 123.760 122.820 -0.005 0.000 1.933 28 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 28 A C 2.168 179.675 177.584 -0.128 0.000 1.175 28 A CA 0.976 52.986 52.037 -0.045 0.000 0.628 28 A CB -0.544 18.451 19.000 -0.009 0.000 0.814 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -0.882 120.231 121.223 -0.182 0.000 2.017 29 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 29 L C 2.650 179.155 176.870 -0.607 0.000 1.073 29 L CA 1.897 56.451 54.840 -0.476 0.000 0.745 29 L CB -0.522 41.315 42.059 -0.371 0.000 0.894 29 L HN 0.613 nan 8.230 nan 0.000 0.432 30 E N 0.446 120.528 120.200 -0.196 0.000 2.085 30 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 30 E C 2.331 178.916 176.600 -0.024 0.000 0.994 30 E CA 1.274 57.677 56.400 0.005 0.000 0.801 30 E CB 0.073 29.850 29.700 0.127 0.000 0.743 30 E HN 0.326 nan 8.360 nan 0.000 0.453 31 R N -0.107 120.355 120.500 -0.063 0.000 2.081 31 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 31 R C 2.561 178.835 176.300 -0.044 0.000 1.131 31 R CA 1.718 57.787 56.100 -0.051 0.000 0.960 31 R CB -0.342 29.925 30.300 -0.056 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.436 32 M N -0.023 119.531 119.600 -0.076 0.000 2.086 32 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 32 M C 1.284 177.644 176.300 0.100 0.000 1.067 32 M CA 1.732 57.059 55.300 0.045 0.000 1.116 32 M CB 0.009 32.551 32.600 -0.097 0.000 1.348 32 M HN 0.026 nan 8.290 nan 0.000 0.407 33 F N 0.544 120.527 119.950 0.055 0.000 2.216 33 F HA -0.128 4.400 4.527 0.001 0.000 0.300 33 F C 2.050 177.859 175.800 0.016 0.000 1.085 33 F CA 1.109 59.130 58.000 0.034 0.000 1.326 33 F CB -0.966 38.028 39.000 -0.010 0.000 1.027 33 F HN 0.169 nan 8.300 nan 0.000 0.497 34 L N -1.596 119.718 121.223 0.151 0.000 2.127 34 L HA -0.096 4.243 4.340 -0.001 0.000 0.203 34 L C 2.342 179.172 176.870 -0.066 0.000 1.080 34 L CA 0.916 55.782 54.840 0.043 0.000 0.768 34 L CB -0.565 41.500 42.059 0.011 0.000 0.924 34 L HN -0.039 nan 8.230 nan 0.000 0.444 35 S N -0.671 114.914 115.700 -0.192 0.000 2.414 35 S HA 0.054 4.523 4.470 -0.001 0.000 0.227 35 S C 0.227 174.387 174.600 -0.734 0.000 1.022 35 S CA 0.728 58.604 58.200 -0.540 0.000 0.958 35 S CB 0.066 62.758 63.200 -0.847 0.000 0.797 35 S HN 0.156 nan 8.310 nan 0.000 0.493 36 F N 0.894 120.900 119.950 0.093 0.000 2.550 36 F HA 0.409 4.935 4.527 -0.002 0.000 0.348 36 F C -2.375 173.505 175.800 0.134 0.000 1.219 36 F CA -2.563 55.497 58.000 0.101 0.000 1.203 36 F CB 1.088 40.147 39.000 0.098 0.000 1.436 36 F HN -0.056 nan 8.300 nan 0.000 0.541 37 P HA -0.135 nan 4.420 nan 0.000 0.222 37 P C 1.729 179.140 177.300 0.185 0.000 1.147 37 P CA 1.439 64.643 63.100 0.173 0.000 0.790 37 P CB -0.093 31.666 31.700 0.098 0.000 0.780 38 T N -3.778 110.896 114.554 0.200 0.000 2.962 38 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 38 T C 1.673 176.507 174.700 0.222 0.000 1.088 38 T CA 1.770 63.968 62.100 0.164 0.000 1.127 38 T CB -1.758 67.198 68.868 0.147 0.000 0.883 38 T HN 0.228 nan 8.240 nan 0.000 0.493 39 T N 0.095 114.846 114.554 0.330 0.000 3.007 39 T HA 0.042 4.391 4.350 -0.001 0.000 0.270 39 T C 1.733 176.760 174.700 0.546 0.000 1.107 39 T CA 0.617 63.001 62.100 0.473 0.000 1.118 39 T CB -0.494 68.639 68.868 0.442 0.000 0.889 39 T HN 0.454 nan 8.240 nan 0.000 0.506 40 K N 1.356 121.961 120.400 0.341 0.000 2.442 40 K HA -0.033 4.287 4.320 -0.001 0.000 0.198 40 K C 2.501 179.175 176.600 0.122 0.000 1.042 40 K CA 1.395 57.776 56.287 0.157 0.000 0.958 40 K CB -0.378 32.110 32.500 -0.020 0.000 0.766 40 K HN 0.679 nan 8.250 nan 0.000 0.474 41 T N -1.822 112.758 114.554 0.044 0.000 2.977 41 T HA -0.152 4.197 4.350 -0.001 0.000 0.271 41 T C 1.414 175.948 174.700 -0.278 0.000 1.105 41 T CA 0.906 62.910 62.100 -0.160 0.000 1.116 41 T CB -0.272 68.413 68.868 -0.304 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N -0.132 120.198 120.300 0.050 0.000 2.482 42 Y HA 0.426 4.976 4.550 0.000 0.000 0.270 42 Y C 0.498 176.119 175.900 -0.463 0.000 1.152 42 Y CA -0.874 57.114 58.100 -0.186 0.000 1.292 42 Y CB 0.177 38.481 38.460 -0.259 0.000 1.070 42 Y HN 0.242 nan 8.280 nan 0.000 0.528 43 F N 0.327 120.256 119.950 -0.035 0.000 2.831 43 F HA 0.350 4.877 4.527 -0.001 0.000 0.355 43 F C -1.788 173.914 175.800 -0.163 0.000 1.341 43 F CA -2.184 55.659 58.000 -0.261 0.000 1.201 43 F CB 0.486 39.180 39.000 -0.510 0.000 1.058 43 F HN -0.105 nan 8.300 nan 0.000 0.514 44 P HA -0.156 nan 4.420 nan 0.000 0.229 44 P C 1.160 178.543 177.300 0.139 0.000 1.160 44 P CA 1.413 64.561 63.100 0.081 0.000 0.777 44 P CB -0.169 31.562 31.700 0.053 0.000 0.814 45 H N -2.805 116.324 119.070 0.098 0.000 2.539 45 H HA 0.191 4.746 4.556 -0.002 0.000 0.267 45 H C -0.198 175.332 175.328 0.337 0.000 0.982 45 H CA -0.444 55.703 56.048 0.165 0.000 1.146 45 H CB -0.570 29.277 29.762 0.142 0.000 1.382 45 H HN -0.018 nan 8.280 nan 0.000 0.577 46 F N 2.015 121.779 119.950 -0.310 0.000 2.425 46 F HA 0.220 4.745 4.527 -0.003 0.000 0.331 46 F C 0.335 176.062 175.800 -0.122 0.000 1.085 46 F CA -1.802 56.060 58.000 -0.230 0.000 1.028 46 F CB 1.454 40.324 39.000 -0.216 0.000 1.177 46 F HN -0.012 nan 8.300 nan 0.000 0.487 47 D N 3.140 123.536 120.400 -0.007 0.000 2.344 47 D HA 0.151 4.790 4.640 -0.001 0.000 0.253 47 D C 0.301 176.599 176.300 -0.004 0.000 1.255 47 D CA 0.310 54.298 54.000 -0.020 0.000 0.894 47 D CB 0.360 41.130 40.800 -0.050 0.000 1.067 47 D HN 0.477 nan 8.370 nan 0.000 0.492 48 L N 2.805 124.016 121.223 -0.021 0.000 2.685 48 L HA 0.110 4.450 4.340 -0.001 0.000 0.233 48 L C 0.938 177.819 176.870 0.019 0.000 1.173 48 L CA -0.363 54.448 54.840 -0.048 0.000 0.961 48 L CB -0.418 41.477 42.059 -0.273 0.000 1.217 48 L HN 0.303 nan 8.230 nan 0.000 0.478 49 S N -1.812 113.903 115.700 0.025 0.000 2.579 49 S HA 0.009 4.479 4.470 -0.001 0.000 0.275 49 S C 0.126 174.785 174.600 0.099 0.000 1.345 49 S CA -0.497 57.738 58.200 0.059 0.000 1.031 49 S CB 0.513 63.735 63.200 0.038 0.000 0.892 49 S HN 0.334 nan 8.310 nan 0.000 0.529 50 H N 1.287 120.379 119.070 0.037 0.000 3.125 50 H HA 0.345 4.901 4.556 -0.001 0.000 0.310 50 H C 1.605 176.955 175.328 0.037 0.000 0.980 50 H CA 1.562 57.637 56.048 0.045 0.000 1.422 50 H CB -0.399 29.384 29.762 0.034 0.000 1.432 50 H HN 1.216 nan 8.280 nan 0.000 0.577 51 G N 3.110 111.638 108.800 -0.452 0.000 2.176 51 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.253 51 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.253 51 G C 0.464 175.275 174.900 -0.148 0.000 0.979 51 G CA 0.483 45.356 45.100 -0.377 0.000 0.641 51 G HN 1.142 nan 8.290 nan 0.000 0.530 52 S N 0.389 116.038 115.700 -0.084 0.000 2.563 52 S HA 0.485 4.955 4.470 -0.001 0.000 0.294 52 S C 1.907 176.469 174.600 -0.064 0.000 1.279 52 S CA 0.699 58.864 58.200 -0.059 0.000 1.069 52 S CB 1.283 64.460 63.200 -0.038 0.000 0.828 52 S HN 1.843 nan 8.310 nan 0.000 0.497 53 A N 4.045 126.821 122.820 -0.074 0.000 1.978 53 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 53 A C 2.273 179.799 177.584 -0.097 0.000 1.170 53 A CA 1.874 53.869 52.037 -0.069 0.000 0.636 53 A CB -0.768 18.193 19.000 -0.064 0.000 0.810 53 A HN 0.971 nan 8.150 nan 0.000 0.448 54 Q N -0.810 118.871 119.800 -0.198 0.000 2.079 54 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 54 Q C 2.139 178.043 176.000 -0.161 0.000 0.974 54 Q CA 1.527 57.085 55.803 -0.408 0.000 0.840 54 Q CB -0.287 27.875 28.738 -0.961 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 1.077 120.993 119.914 0.002 0.000 2.307 55 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 55 V C 1.928 178.124 176.094 0.170 0.000 1.045 55 V CA 1.858 64.293 62.300 0.225 0.000 1.024 55 V CB -0.335 31.614 31.823 0.211 0.000 0.651 55 V HN 0.259 nan 8.190 nan 0.000 0.449 56 K N 0.316 120.759 120.400 0.070 0.000 2.097 56 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 56 K C 2.168 178.812 176.600 0.075 0.000 1.049 56 K CA 1.417 57.735 56.287 0.051 0.000 0.933 56 K CB -0.690 31.814 32.500 0.005 0.000 0.717 56 K HN 0.546 nan 8.250 nan 0.000 0.442 57 G N -0.151 108.699 108.800 0.082 0.000 2.402 57 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 57 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 57 G C 1.343 176.364 174.900 0.201 0.000 1.162 57 G CA 0.999 46.163 45.100 0.107 0.000 0.777 57 G HN 0.331 nan 8.290 nan 0.000 0.539 58 H N 0.887 120.072 119.070 0.192 0.000 2.389 58 H HA 0.035 4.591 4.556 0.000 0.000 0.299 58 H C 2.646 178.092 175.328 0.198 0.000 1.081 58 H CA 1.598 57.813 56.048 0.279 0.000 1.345 58 H CB -0.557 29.502 29.762 0.495 0.000 1.393 58 H HN 0.222 nan 8.280 nan 0.000 0.520 59 G N 0.243 109.097 108.800 0.090 0.000 2.440 59 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.218 59 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.218 59 G C 1.780 176.692 174.900 0.021 0.000 1.154 59 G CA 1.141 46.252 45.100 0.017 0.000 0.767 59 G HN 0.382 nan 8.290 nan 0.000 0.552 60 K N 0.751 121.179 120.400 0.047 0.000 2.097 60 K HA 0.057 4.377 4.320 -0.001 0.000 0.205 60 K C 2.365 179.001 176.600 0.060 0.000 1.050 60 K CA 1.255 57.571 56.287 0.049 0.000 0.938 60 K CB -0.238 32.289 32.500 0.045 0.000 0.718 60 K HN 0.255 nan 8.250 nan 0.000 0.442 61 K N 0.024 120.461 120.400 0.062 0.000 2.097 61 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 61 K C 1.899 178.524 176.600 0.041 0.000 1.050 61 K CA 1.140 57.473 56.287 0.076 0.000 0.938 61 K CB -0.280 32.303 32.500 0.138 0.000 0.718 61 K HN 0.043 nan 8.250 nan 0.000 0.442 62 L N 1.161 122.350 121.223 -0.057 0.000 1.990 62 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 62 L C 2.170 179.086 176.870 0.078 0.000 1.072 62 L CA 2.116 56.931 54.840 -0.041 0.000 0.755 62 L CB -0.822 41.159 42.059 -0.129 0.000 0.889 62 L HN 0.188 nan 8.230 nan 0.000 0.432 63 A N -1.149 121.752 122.820 0.134 0.000 1.933 63 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 63 A C 1.998 179.750 177.584 0.280 0.000 1.175 63 A CA 1.821 54.030 52.037 0.287 0.000 0.628 63 A CB -0.860 18.282 19.000 0.236 0.000 0.814 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 D N 0.077 120.579 120.400 0.171 0.000 2.123 64 D HA -0.064 4.575 4.640 -0.001 0.000 0.196 64 D C 2.211 178.593 176.300 0.136 0.000 0.992 64 D CA 1.562 55.654 54.000 0.154 0.000 0.833 64 D CB -0.370 40.496 40.800 0.110 0.000 0.954 64 D HN 0.423 nan 8.370 nan 0.000 0.455 65 A N 0.238 123.121 122.820 0.104 0.000 1.930 65 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 65 A C 2.345 179.950 177.584 0.035 0.000 1.175 65 A CA 0.834 52.913 52.037 0.070 0.000 0.627 65 A CB -0.644 18.393 19.000 0.061 0.000 0.815 65 A HN 0.215 nan 8.150 nan 0.000 0.443 66 L N -0.928 120.301 121.223 0.009 0.000 2.072 66 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 66 L C 2.744 179.469 176.870 -0.242 0.000 1.079 66 L CA 1.599 56.347 54.840 -0.153 0.000 0.752 66 L CB -0.872 40.994 42.059 -0.323 0.000 0.906 66 L HN 0.317 nan 8.230 nan 0.000 0.436 67 T N -0.420 114.133 114.554 -0.001 0.000 2.720 67 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 67 T C 1.719 176.481 174.700 0.104 0.000 1.037 67 T CA 1.782 63.982 62.100 0.166 0.000 1.144 67 T CB -0.335 68.793 68.868 0.433 0.000 0.864 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 N N 1.468 120.244 118.700 0.127 0.000 2.120 68 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 68 N C 1.948 177.593 175.510 0.226 0.000 1.024 68 N CA 1.652 54.818 53.050 0.194 0.000 0.852 68 N CB -0.561 38.003 38.487 0.129 0.000 1.003 68 N HN 0.372 nan 8.380 nan 0.000 0.424 69 A N 0.070 122.964 122.820 0.124 0.000 1.902 69 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 69 A C 2.467 180.161 177.584 0.183 0.000 1.181 69 A CA 1.689 53.820 52.037 0.156 0.000 0.623 69 A CB -0.893 18.172 19.000 0.109 0.000 0.818 69 A HN 0.173 nan 8.150 nan 0.000 0.443 70 V N -0.265 119.677 119.914 0.047 0.000 2.407 70 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 70 V C 2.934 178.978 176.094 -0.082 0.000 1.055 70 V CA 1.829 64.040 62.300 -0.149 0.000 1.049 70 V CB -1.058 30.547 31.823 -0.364 0.000 0.662 70 V HN 0.606 nan 8.190 nan 0.000 0.455 71 A N -1.509 121.281 122.820 -0.049 0.000 2.067 71 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 71 A C 1.486 178.799 177.584 -0.452 0.000 1.156 71 A CA 0.922 52.835 52.037 -0.206 0.000 0.683 71 A CB -0.344 18.535 19.000 -0.203 0.000 0.808 71 A HN 0.713 nan 8.150 nan 0.000 0.455 72 H N -1.242 117.842 119.070 0.024 0.000 2.528 72 H HA 0.214 4.770 4.556 -0.001 0.000 0.256 72 H C 1.020 176.369 175.328 0.034 0.000 1.204 72 H CA -0.021 56.042 56.048 0.025 0.000 0.955 72 H CB 0.360 30.137 29.762 0.024 0.000 1.817 72 H HN 0.195 nan 8.280 nan 0.000 0.579 73 V N 0.583 120.545 119.914 0.080 0.000 2.594 73 V HA -0.189 3.930 4.120 -0.001 0.000 0.253 73 V C 1.444 177.585 176.094 0.079 0.000 1.069 73 V CA 1.911 64.270 62.300 0.099 0.000 1.082 73 V CB 0.023 31.870 31.823 0.040 0.000 0.680 73 V HN 0.461 nan 8.190 nan 0.000 0.469 74 D N -0.653 119.782 120.400 0.057 0.000 2.349 74 D HA 0.008 4.647 4.640 -0.001 0.000 0.224 74 D C 0.486 176.818 176.300 0.053 0.000 1.029 74 D CA 0.664 54.691 54.000 0.045 0.000 0.879 74 D CB 0.332 41.150 40.800 0.029 0.000 0.906 74 D HN 0.463 nan 8.370 nan 0.000 0.528 75 D N -0.232 120.215 120.400 0.079 0.000 3.007 75 D HA 0.145 4.784 4.640 -0.001 0.000 0.363 75 D C 1.349 177.684 176.300 0.059 0.000 1.474 75 D CA -0.134 53.905 54.000 0.066 0.000 0.767 75 D CB 0.071 40.919 40.800 0.080 0.000 1.227 75 D HN -0.110 nan 8.370 nan 0.000 0.471 76 M N 0.082 119.713 119.600 0.052 0.000 2.086 76 M HA -0.033 4.446 4.480 -0.001 0.000 0.261 76 M C -0.853 175.442 176.300 -0.008 0.000 1.067 76 M CA 1.748 57.066 55.300 0.030 0.000 1.116 76 M CB -0.796 31.812 32.600 0.014 0.000 1.348 76 M HN 0.046 nan 8.290 nan 0.000 0.407 77 P HA -0.170 nan 4.420 nan 0.000 0.216 77 P C 0.921 178.209 177.300 -0.019 0.000 1.153 77 P CA 1.373 64.457 63.100 -0.026 0.000 0.858 77 P CB -0.208 31.479 31.700 -0.022 0.000 0.789 78 N N -1.114 117.577 118.700 -0.014 0.000 2.250 78 N HA -0.018 4.721 4.740 -0.001 0.000 0.181 78 N C 1.620 177.103 175.510 -0.045 0.000 1.017 78 N CA 1.167 54.204 53.050 -0.021 0.000 0.866 78 N CB -0.608 37.870 38.487 -0.015 0.000 0.985 78 N HN -0.043 nan 8.380 nan 0.000 0.429 79 A N 0.311 123.097 122.820 -0.057 0.000 1.969 79 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 79 A C 1.732 179.277 177.584 -0.064 0.000 1.169 79 A CA 0.851 52.820 52.037 -0.114 0.000 0.635 79 A CB -0.303 18.634 19.000 -0.105 0.000 0.810 79 A HN 0.289 nan 8.150 nan 0.000 0.445 80 L N -0.676 120.528 121.223 -0.033 0.000 2.872 80 L HA 0.155 4.495 4.340 -0.001 0.000 0.245 80 L C 1.999 178.867 176.870 -0.002 0.000 1.211 80 L CA 0.119 54.949 54.840 -0.016 0.000 1.013 80 L CB 0.162 42.203 42.059 -0.031 0.000 1.326 80 L HN 0.355 nan 8.230 nan 0.000 0.525 81 S N 0.993 116.689 115.700 -0.005 0.000 2.365 81 S HA -0.248 4.222 4.470 -0.001 0.000 0.225 81 S C 2.200 176.819 174.600 0.031 0.000 1.039 81 S CA 1.890 60.096 58.200 0.009 0.000 1.033 81 S CB 0.148 63.350 63.200 0.004 0.000 0.887 81 S HN 0.572 nan 8.310 nan 0.000 0.447 82 A N 0.944 123.785 122.820 0.035 0.000 1.898 82 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 82 A C 2.220 179.853 177.584 0.082 0.000 1.181 82 A CA 1.237 53.307 52.037 0.054 0.000 0.620 82 A CB -0.701 18.326 19.000 0.046 0.000 0.819 82 A HN 0.559 nan 8.150 nan 0.000 0.442 83 L N -0.437 120.844 121.223 0.096 0.000 2.093 83 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 83 L C 2.792 179.798 176.870 0.225 0.000 1.085 83 L CA 1.276 56.223 54.840 0.178 0.000 0.755 83 L CB -0.296 41.859 42.059 0.161 0.000 0.904 83 L HN 0.348 nan 8.230 nan 0.000 0.435 84 S N -0.354 115.409 115.700 0.105 0.000 2.368 84 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 84 S C 1.478 176.107 174.600 0.047 0.000 1.030 84 S CA 1.357 59.598 58.200 0.068 0.000 0.999 84 S CB -0.237 62.968 63.200 0.008 0.000 0.844 84 S HN 0.435 nan 8.310 nan 0.000 0.459 85 D N 1.125 121.553 120.400 0.048 0.000 2.097 85 D HA -0.048 4.592 4.640 -0.001 0.000 0.195 85 D C 1.926 178.230 176.300 0.007 0.000 0.989 85 D CA 0.631 54.652 54.000 0.036 0.000 0.827 85 D CB -0.445 40.445 40.800 0.149 0.000 0.966 85 D HN 0.243 nan 8.370 nan 0.000 0.456 86 L N 0.188 121.448 121.223 0.062 0.000 2.046 86 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 86 L C 1.920 178.741 176.870 -0.081 0.000 1.077 86 L CA 1.915 56.757 54.840 0.002 0.000 0.747 86 L CB -0.517 41.538 42.059 -0.007 0.000 0.896 86 L HN 0.045 nan 8.230 nan 0.000 0.432 87 H N -0.746 118.334 119.070 0.016 0.000 2.395 87 H HA 0.101 4.657 4.556 -0.000 0.000 0.299 87 H C 2.180 177.402 175.328 -0.176 0.000 1.070 87 H CA 1.351 57.429 56.048 0.052 0.000 1.356 87 H CB -0.229 29.698 29.762 0.275 0.000 1.401 87 H HN 0.504 nan 8.280 nan 0.000 0.524 88 A N 0.224 122.924 122.820 -0.201 0.000 1.897 88 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 88 A C 1.498 178.758 177.584 -0.539 0.000 1.181 88 A CA 1.556 53.209 52.037 -0.639 0.000 0.620 88 A CB -0.186 18.456 19.000 -0.597 0.000 0.821 88 A HN 0.437 nan 8.150 nan 0.000 0.443 89 H N -1.155 117.830 119.070 -0.142 0.000 2.553 89 H HA 0.221 4.776 4.556 -0.001 0.000 0.276 89 H C 1.491 176.754 175.328 -0.109 0.000 0.979 89 H CA 1.108 57.089 56.048 -0.111 0.000 1.268 89 H CB 0.311 30.035 29.762 -0.063 0.000 1.450 89 H HN 0.506 nan 8.280 nan 0.000 0.527 90 K N -0.188 120.199 120.400 -0.022 0.000 2.363 90 K HA 0.217 4.536 4.320 -0.001 0.000 0.215 90 K C 2.081 178.622 176.600 -0.098 0.000 1.179 90 K CA -0.035 56.220 56.287 -0.053 0.000 0.856 90 K CB 0.416 32.885 32.500 -0.053 0.000 1.371 90 K HN -0.034 nan 8.250 nan 0.000 0.455 91 L N 1.029 122.164 121.223 -0.146 0.000 2.072 91 L HA -0.005 4.335 4.340 -0.001 0.000 0.205 91 L C 0.207 177.034 176.870 -0.072 0.000 1.079 91 L CA 0.721 55.471 54.840 -0.150 0.000 0.752 91 L CB -0.345 41.547 42.059 -0.278 0.000 0.906 91 L HN 0.214 nan 8.230 nan 0.000 0.436 92 R N -0.638 119.800 120.500 -0.104 0.000 3.264 92 R HA -0.128 4.211 4.340 -0.001 0.000 0.251 92 R C -0.753 175.600 176.300 0.088 0.000 0.971 92 R CA -0.071 55.951 56.100 -0.130 0.000 0.658 92 R CB -2.301 27.933 30.300 -0.110 0.000 1.095 92 R HN 0.045 nan 8.270 nan 0.000 0.443 93 V N 1.202 121.198 119.914 0.136 0.000 2.508 93 V HA 0.002 4.121 4.120 -0.001 0.000 0.281 93 V C 1.211 177.460 176.094 0.258 0.000 1.041 93 V CA -0.226 62.029 62.300 -0.075 0.000 1.016 93 V CB 1.139 32.748 31.823 -0.357 0.000 0.984 93 V HN 0.288 nan 8.190 nan 0.000 0.478 94 D N 6.996 127.533 120.400 0.228 0.000 2.533 94 D HA 0.005 4.644 4.640 -0.001 0.000 0.236 94 D C -1.530 174.915 176.300 0.242 0.000 1.137 94 D CA -1.032 53.133 54.000 0.276 0.000 0.867 94 D CB 1.780 42.730 40.800 0.249 0.000 1.170 94 D HN 0.279 nan 8.370 nan 0.000 0.474 95 P HA -0.171 nan 4.420 nan 0.000 0.220 95 P C 1.484 178.902 177.300 0.196 0.000 1.144 95 P CA 0.834 64.025 63.100 0.152 0.000 0.800 95 P CB 0.049 31.678 31.700 -0.117 0.000 0.772 96 V N -2.992 116.988 119.914 0.110 0.000 2.626 96 V HA -0.160 3.960 4.120 -0.001 0.000 0.252 96 V C 1.782 177.893 176.094 0.027 0.000 1.067 96 V CA 1.731 64.063 62.300 0.053 0.000 1.081 96 V CB -1.419 30.423 31.823 0.032 0.000 0.686 96 V HN 0.091 nan 8.190 nan 0.000 0.468 97 N N 0.263 118.970 118.700 0.012 0.000 2.453 97 N HA -0.038 4.701 4.740 -0.001 0.000 0.183 97 N C 1.538 176.939 175.510 -0.181 0.000 1.041 97 N CA 1.623 54.606 53.050 -0.111 0.000 0.900 97 N CB -0.289 38.077 38.487 -0.200 0.000 0.961 97 N HN 0.600 nan 8.380 nan 0.000 0.443 98 F N 1.930 121.817 119.950 -0.105 0.000 2.259 98 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 98 F C 2.257 177.997 175.800 -0.099 0.000 1.088 98 F CA 0.779 58.712 58.000 -0.112 0.000 1.358 98 F CB -0.017 38.891 39.000 -0.154 0.000 1.040 98 F HN -0.087 nan 8.300 nan 0.000 0.505 99 K N 0.328 120.767 120.400 0.064 0.000 2.147 99 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 99 K C 1.974 178.542 176.600 -0.052 0.000 1.049 99 K CA 1.188 57.475 56.287 -0.001 0.000 0.936 99 K CB -0.486 31.992 32.500 -0.037 0.000 0.722 99 K HN 0.348 nan 8.250 nan 0.000 0.446 100 L N 0.507 121.636 121.223 -0.156 0.000 2.072 100 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 100 L C 2.437 179.277 176.870 -0.050 0.000 1.079 100 L CA 0.365 55.022 54.840 -0.305 0.000 0.752 100 L CB -0.456 41.263 42.059 -0.567 0.000 0.906 100 L HN 0.087 nan 8.230 nan 0.000 0.436 101 L N -0.436 120.760 121.223 -0.045 0.000 2.056 101 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 101 L C 2.591 179.480 176.870 0.031 0.000 1.078 101 L CA 1.655 56.488 54.840 -0.011 0.000 0.749 101 L CB -0.540 41.481 42.059 -0.063 0.000 0.901 101 L HN 0.063 nan 8.230 nan 0.000 0.433 102 S N -1.228 114.499 115.700 0.045 0.000 2.370 102 S HA -0.297 4.172 4.470 -0.001 0.000 0.226 102 S C 1.956 176.623 174.600 0.111 0.000 1.033 102 S CA 1.565 59.808 58.200 0.072 0.000 1.011 102 S CB -0.614 62.627 63.200 0.069 0.000 0.852 102 S HN 0.774 nan 8.310 nan 0.000 0.457 103 H N 0.427 119.525 119.070 0.046 0.000 2.353 103 H HA -0.057 4.498 4.556 -0.001 0.000 0.300 103 H C 2.082 177.466 175.328 0.093 0.000 1.090 103 H CA 1.821 57.920 56.048 0.085 0.000 1.327 103 H CB -0.699 29.120 29.762 0.095 0.000 1.383 103 H HN 0.384 nan 8.280 nan 0.000 0.508 104 C N 0.006 119.309 119.300 0.004 0.000 2.432 104 C HA 0.007 4.467 4.460 -0.001 0.000 0.280 104 C C 2.902 177.838 174.990 -0.090 0.000 1.353 104 C CA 0.589 59.559 59.018 -0.080 0.000 1.766 104 C CB -1.077 26.687 27.740 0.041 0.000 1.924 104 C HN 0.545 nan 8.230 nan 0.000 0.509 105 L N 0.064 121.273 121.223 -0.023 0.000 2.093 105 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 105 L C 2.537 179.397 176.870 -0.015 0.000 1.085 105 L CA 1.184 56.034 54.840 0.016 0.000 0.755 105 L CB -0.448 41.664 42.059 0.089 0.000 0.904 105 L HN 0.360 nan 8.230 nan 0.000 0.435 106 L N -1.116 120.087 121.223 -0.032 0.000 2.046 106 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 106 L C 2.505 179.203 176.870 -0.287 0.000 1.077 106 L CA 0.952 55.754 54.840 -0.063 0.000 0.747 106 L CB -0.448 41.630 42.059 0.033 0.000 0.896 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 V N -0.610 119.111 119.914 -0.321 0.000 2.407 107 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 107 V C 2.528 178.430 176.094 -0.320 0.000 1.055 107 V CA 2.303 64.391 62.300 -0.352 0.000 1.049 107 V CB -0.735 30.886 31.823 -0.336 0.000 0.662 107 V HN 0.494 nan 8.190 nan 0.000 0.455 108 T N 0.435 114.850 114.554 -0.233 0.000 2.708 108 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 108 T C 1.885 176.427 174.700 -0.263 0.000 1.037 108 T CA 1.528 63.512 62.100 -0.193 0.000 1.146 108 T CB -0.286 68.511 68.868 -0.119 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.762 121.830 121.223 -0.259 0.000 2.046 109 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 109 L C 3.086 179.671 176.870 -0.474 0.000 1.077 109 L CA 1.224 55.908 54.840 -0.259 0.000 0.747 109 L CB -0.746 41.278 42.059 -0.058 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.187 122.482 122.820 -0.875 0.000 1.908 110 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 110 A C 2.474 179.746 177.584 -0.520 0.000 1.181 110 A CA 1.822 53.197 52.037 -1.104 0.000 0.627 110 A CB -0.686 17.576 19.000 -1.229 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -2.245 120.309 122.820 -0.444 0.000 2.121 111 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 111 A C 1.881 179.157 177.584 -0.514 0.000 1.154 111 A CA 1.382 53.165 52.037 -0.423 0.000 0.679 111 A CB -0.564 18.175 19.000 -0.434 0.000 0.795 111 A HN 0.683 nan 8.150 nan 0.000 0.458 112 H N -1.806 117.049 119.070 -0.359 0.000 2.885 112 H HA 0.321 4.876 4.556 -0.001 0.000 0.260 112 H C -0.070 175.153 175.328 -0.174 0.000 0.985 112 H CA 0.178 56.035 56.048 -0.319 0.000 1.210 112 H CB 0.490 29.872 29.762 -0.634 0.000 1.466 112 H HN 0.295 nan 8.280 nan 0.000 0.493 113 L N 3.169 124.356 121.223 -0.061 0.000 2.825 113 L HA 0.188 4.527 4.340 -0.001 0.000 0.236 113 L C -1.600 175.291 176.870 0.035 0.000 1.301 113 L CA -1.346 53.505 54.840 0.019 0.000 0.977 113 L CB 1.057 43.163 42.059 0.077 0.000 1.300 113 L HN -0.041 nan 8.230 nan 0.000 0.486 114 P HA -0.222 nan 4.420 nan 0.000 0.214 114 P C 1.520 178.860 177.300 0.067 0.000 1.163 114 P CA 1.547 64.661 63.100 0.022 0.000 0.883 114 P CB 0.436 32.133 31.700 -0.005 0.000 0.788 115 A N -0.150 122.703 122.820 0.054 0.000 1.930 115 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 115 A C 2.045 179.675 177.584 0.077 0.000 1.175 115 A CA 1.791 53.861 52.037 0.055 0.000 0.627 115 A CB -1.052 17.973 19.000 0.040 0.000 0.815 115 A HN 0.153 nan 8.150 nan 0.000 0.443 116 E N -1.721 118.540 120.200 0.103 0.000 2.340 116 E HA 0.142 4.492 4.350 -0.001 0.000 0.194 116 E C 0.206 176.903 176.600 0.162 0.000 0.996 116 E CA -0.072 56.396 56.400 0.114 0.000 0.869 116 E CB -0.034 29.736 29.700 0.116 0.000 0.835 116 E HN 0.506 nan 8.360 nan 0.000 0.493 117 F N 2.760 122.724 119.950 0.023 0.000 2.666 117 F HA 0.112 4.638 4.527 -0.001 0.000 0.362 117 F C 0.424 176.252 175.800 0.048 0.000 1.190 117 F CA -0.459 57.557 58.000 0.026 0.000 1.328 117 F CB -0.655 38.337 39.000 -0.012 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.583 115.099 114.554 -0.063 0.000 2.788 118 T HA 0.250 4.599 4.350 -0.001 0.000 0.287 118 T C -1.513 173.085 174.700 -0.170 0.000 1.007 118 T CA -1.519 60.537 62.100 -0.074 0.000 1.005 118 T CB 1.138 69.986 68.868 -0.032 0.000 1.012 118 T HN 0.096 nan 8.240 nan 0.000 0.530 119 P HA -0.064 nan 4.420 nan 0.000 0.216 119 P C 1.647 178.868 177.300 -0.132 0.000 1.153 119 P CA 1.685 64.717 63.100 -0.113 0.000 0.858 119 P CB -0.347 31.311 31.700 -0.070 0.000 0.789 120 A N -0.915 121.849 122.820 -0.093 0.000 1.930 120 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 120 A C 2.327 179.868 177.584 -0.073 0.000 1.175 120 A CA 1.587 53.581 52.037 -0.073 0.000 0.627 120 A CB -1.554 17.419 19.000 -0.046 0.000 0.815 120 A HN 0.043 nan 8.150 nan 0.000 0.443 121 V N -0.648 119.210 119.914 -0.093 0.000 2.453 121 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 121 V C 2.343 178.375 176.094 -0.103 0.000 1.048 121 V CA 2.058 64.315 62.300 -0.072 0.000 1.049 121 V CB -0.998 30.797 31.823 -0.046 0.000 0.672 121 V HN 0.852 nan 8.190 nan 0.000 0.457 122 H N 0.465 119.246 119.070 -0.482 0.000 2.289 122 H HA -0.245 4.310 4.556 -0.001 0.000 0.296 122 H C 2.249 177.480 175.328 -0.161 0.000 1.091 122 H CA 1.706 57.426 56.048 -0.547 0.000 1.274 122 H CB 0.079 29.359 29.762 -0.804 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N -0.034 122.754 122.820 -0.054 0.000 1.902 123 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 123 A C 2.596 180.196 177.584 0.028 0.000 1.181 123 A CA 1.740 53.745 52.037 -0.054 0.000 0.623 123 A CB -0.710 18.233 19.000 -0.094 0.000 0.818 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.301 115.414 115.700 0.026 0.000 2.383 124 S HA -0.049 4.420 4.470 -0.001 0.000 0.227 124 S C 1.799 176.468 174.600 0.116 0.000 1.026 124 S CA 1.293 59.524 58.200 0.050 0.000 0.981 124 S CB -0.380 62.831 63.200 0.018 0.000 0.818 124 S HN 0.505 nan 8.310 nan 0.000 0.472 125 L N 0.964 122.273 121.223 0.143 0.000 2.056 125 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 125 L C 2.338 179.364 176.870 0.260 0.000 1.078 125 L CA 1.295 56.274 54.840 0.232 0.000 0.749 125 L CB -0.475 41.746 42.059 0.269 0.000 0.901 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 D N 0.153 120.690 120.400 0.228 0.000 2.144 126 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 126 D C 2.152 178.527 176.300 0.125 0.000 0.984 126 D CA 1.325 55.439 54.000 0.189 0.000 0.834 126 D CB 0.188 41.104 40.800 0.193 0.000 0.955 126 D HN 0.098 nan 8.370 nan 0.000 0.465 127 K N -0.912 119.557 120.400 0.115 0.000 2.097 127 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 127 K C 1.978 178.639 176.600 0.103 0.000 1.050 127 K CA 0.807 57.143 56.287 0.081 0.000 0.938 127 K CB -0.287 32.254 32.500 0.068 0.000 0.718 127 K HN 0.183 nan 8.250 nan 0.000 0.442 128 F N 1.833 121.782 119.950 -0.001 0.000 2.102 128 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 128 F C 1.641 177.420 175.800 -0.034 0.000 1.105 128 F CA 1.340 59.325 58.000 -0.024 0.000 1.239 128 F CB -0.259 38.724 39.000 -0.029 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.087 121.077 121.223 -0.098 0.000 2.093 129 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 129 L C 2.792 179.547 176.870 -0.191 0.000 1.085 129 L CA 1.049 55.755 54.840 -0.222 0.000 0.755 129 L CB -1.183 40.867 42.059 -0.016 0.000 0.904 129 L HN 0.267 nan 8.230 nan 0.000 0.435 130 A N -0.561 122.197 122.820 -0.103 0.000 1.902 130 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 130 A C 2.513 179.997 177.584 -0.165 0.000 1.181 130 A CA 2.033 54.006 52.037 -0.107 0.000 0.623 130 A CB -0.543 18.423 19.000 -0.057 0.000 0.818 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 S N -0.392 115.205 115.700 -0.172 0.000 2.356 131 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 131 S C 1.898 176.340 174.600 -0.262 0.000 1.032 131 S CA 1.419 59.511 58.200 -0.180 0.000 1.005 131 S CB -0.516 62.613 63.200 -0.118 0.000 0.867 131 S HN 0.341 nan 8.310 nan 0.000 0.449 132 V N 1.804 121.477 119.914 -0.402 0.000 2.332 132 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 132 V C 2.435 178.336 176.094 -0.322 0.000 1.055 132 V CA 1.989 64.047 62.300 -0.403 0.000 1.038 132 V CB -0.909 30.579 31.823 -0.560 0.000 0.651 132 V HN 0.436 nan 8.190 nan 0.000 0.450 133 S N -0.578 114.938 115.700 -0.306 0.000 2.368 133 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 133 S C 2.077 176.363 174.600 -0.524 0.000 1.030 133 S CA 1.868 59.825 58.200 -0.405 0.000 0.999 133 S CB -0.459 62.591 63.200 -0.251 0.000 0.844 133 S HN 0.668 nan 8.310 nan 0.000 0.459 134 T N 2.235 116.578 114.554 -0.353 0.000 2.720 134 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 134 T C 1.922 176.445 174.700 -0.296 0.000 1.037 134 T CA 1.330 63.245 62.100 -0.308 0.000 1.144 134 T CB -0.439 68.307 68.868 -0.204 0.000 0.864 134 T HN 0.181 nan 8.240 nan 0.000 0.444 135 V N 1.407 121.167 119.914 -0.256 0.000 2.358 135 V HA -0.079 4.040 4.120 -0.001 0.000 0.246 135 V C 2.436 178.398 176.094 -0.220 0.000 1.047 135 V CA 1.390 63.572 62.300 -0.197 0.000 1.035 135 V CB -0.601 31.128 31.823 -0.156 0.000 0.658 135 V HN 0.463 nan 8.190 nan 0.000 0.452 136 L N 0.640 121.677 121.223 -0.311 0.000 2.275 136 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 136 L C 2.227 178.883 176.870 -0.357 0.000 1.119 136 L CA 1.826 56.480 54.840 -0.312 0.000 0.790 136 L CB -0.749 41.064 42.059 -0.410 0.000 0.919 136 L HN 0.591 nan 8.230 nan 0.000 0.443 137 T N -5.459 108.751 114.554 -0.573 0.000 3.092 137 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 137 T C 1.654 176.139 174.700 -0.359 0.000 1.031 137 T CA 0.379 62.025 62.100 -0.757 0.000 0.925 137 T CB 0.138 68.318 68.868 -1.147 0.000 1.036 137 T HN 0.285 nan 8.240 nan 0.000 0.544 138 S N 1.500 117.080 115.700 -0.200 0.000 2.515 138 S HA 0.088 4.557 4.470 -0.001 0.000 0.231 138 S C 1.408 175.995 174.600 -0.022 0.000 0.987 138 S CA 0.097 58.230 58.200 -0.113 0.000 0.936 138 S CB -0.394 62.745 63.200 -0.102 0.000 0.766 138 S HN 0.544 nan 8.310 nan 0.000 0.528 139 K N -0.410 120.014 120.400 0.040 0.000 2.440 139 K HA 0.305 4.624 4.320 -0.001 0.000 0.206 139 K C 0.213 176.867 176.600 0.089 0.000 1.025 139 K CA -0.264 56.048 56.287 0.042 0.000 1.135 139 K CB 0.053 32.540 32.500 -0.022 0.000 0.856 139 K HN 0.195 nan 8.250 nan 0.000 0.502 140 Y N 1.868 122.112 120.300 -0.093 0.000 2.293 140 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 140 Y C 1.031 176.919 175.900 -0.020 0.000 1.137 140 Y CA 0.809 58.870 58.100 -0.065 0.000 1.202 140 Y CB 0.095 38.524 38.460 -0.051 0.000 0.990 140 Y HN 0.111 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.581 120.500 0.135 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.150 56.100 0.084 0.000 0.921 141 R CB 0.000 30.347 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535