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 1yoa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLEAKKKVL RSFTYGLYVL TAKDGDEVAA GTVNWVTQAS FQPPLVAVGL DATA SEQUENCE KRDSHLHALV ERTGKLALMT LAHDQKAIAQ DFFKPTVREG DRLNGHPFEP DATA SEQUENCE SPTFGLPLLT ELPYWLEAEV RHLYPGGDHS LVVAEVVEAG VRREEKPLVM DATA SEQUENCE WDTGWFYGG 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N 2.196 120.893 118.700 -0.006 0.000 2.421 2 N HA 0.177 4.918 4.740 0.001 0.000 0.260 2 N C 0.216 175.719 175.510 -0.012 0.000 1.173 2 N CA -0.116 52.929 53.050 -0.007 0.000 0.960 2 N CB 0.315 38.799 38.487 -0.006 0.000 1.273 2 N HN 0.690 nan 8.380 nan 0.000 0.497 3 L N 2.184 123.399 121.223 -0.013 0.000 2.109 3 L HA -0.011 4.330 4.340 0.001 0.000 0.207 3 L C 2.043 178.899 176.870 -0.024 0.000 1.086 3 L CA 1.162 55.991 54.840 -0.018 0.000 0.760 3 L CB -0.805 41.244 42.059 -0.016 0.000 0.910 3 L HN 0.542 nan 8.230 nan 0.000 0.437 4 E N 0.032 120.219 120.200 -0.021 0.000 2.077 4 E HA -0.163 4.188 4.350 0.001 0.000 0.193 4 E C 2.210 178.795 176.600 -0.026 0.000 0.989 4 E CA 1.374 57.759 56.400 -0.024 0.000 0.800 4 E CB 0.109 29.798 29.700 -0.019 0.000 0.746 4 E HN 0.406 nan 8.360 nan 0.000 0.452 5 A N 1.732 124.541 122.820 -0.019 0.000 1.898 5 A HA -0.168 4.153 4.320 0.001 0.000 0.216 5 A C 2.137 179.707 177.584 -0.023 0.000 1.181 5 A CA 1.525 53.553 52.037 -0.015 0.000 0.620 5 A CB -0.373 18.622 19.000 -0.008 0.000 0.819 5 A HN 0.042 nan 8.150 nan 0.000 0.442 6 K N 0.531 120.914 120.400 -0.029 0.000 2.063 6 K HA -0.206 4.115 4.320 0.001 0.000 0.208 6 K C 1.850 178.408 176.600 -0.070 0.000 1.048 6 K CA 2.017 58.277 56.287 -0.045 0.000 0.928 6 K CB -0.308 32.168 32.500 -0.040 0.000 0.713 6 K HN 0.533 nan 8.250 nan 0.000 0.442 7 K N 0.589 120.952 120.400 -0.062 0.000 2.026 7 K HA -0.137 4.184 4.320 0.001 0.000 0.208 7 K C 2.385 178.938 176.600 -0.078 0.000 1.048 7 K CA 1.667 57.908 56.287 -0.077 0.000 0.929 7 K CB -0.092 32.365 32.500 -0.072 0.000 0.713 7 K HN 0.144 nan 8.250 nan 0.000 0.439 8 K N 0.626 120.995 120.400 -0.052 0.000 2.097 8 K HA -0.093 4.228 4.320 0.001 0.000 0.206 8 K C 2.097 178.693 176.600 -0.007 0.000 1.049 8 K CA 1.030 57.302 56.287 -0.026 0.000 0.933 8 K CB -0.058 32.434 32.500 -0.013 0.000 0.717 8 K HN -0.067 nan 8.250 nan 0.000 0.442 9 V N 1.731 121.631 119.914 -0.023 0.000 2.295 9 V HA -0.235 3.885 4.120 0.001 0.000 0.246 9 V C 2.153 178.173 176.094 -0.124 0.000 1.049 9 V CA 1.620 63.917 62.300 -0.005 0.000 1.024 9 V CB -0.369 31.457 31.823 0.007 0.000 0.648 9 V HN 0.280 nan 8.190 nan 0.000 0.447 10 L N -0.591 120.457 121.223 -0.292 0.000 2.141 10 L HA -0.105 4.236 4.340 0.001 0.000 0.209 10 L C 2.572 179.204 176.870 -0.397 0.000 1.094 10 L CA 1.336 55.771 54.840 -0.676 0.000 0.763 10 L CB -0.516 41.253 42.059 -0.484 0.000 0.908 10 L HN 0.224 nan 8.230 nan 0.000 0.437 11 R N -0.245 120.198 120.500 -0.095 0.000 2.316 11 R HA -0.049 4.292 4.340 0.001 0.000 0.202 11 R C 2.217 178.686 176.300 0.282 0.000 1.029 11 R CA 1.003 57.157 56.100 0.090 0.000 1.018 11 R CB -0.138 30.188 30.300 0.043 0.000 0.888 11 R HN 0.404 nan 8.270 nan 0.000 0.471 12 S N -0.301 115.562 115.700 0.272 0.000 2.562 12 S HA 0.068 4.538 4.470 0.001 0.000 0.221 12 S C 0.422 175.382 174.600 0.601 0.000 0.975 12 S CA -0.233 58.236 58.200 0.448 0.000 0.918 12 S CB -0.027 63.346 63.200 0.289 0.000 0.772 12 S HN -0.051 nan 8.310 nan 0.000 0.531 13 F N 2.868 122.908 119.950 0.149 0.000 2.471 13 F HA 0.411 4.939 4.527 0.001 0.000 0.353 13 F C 1.052 176.699 175.800 -0.255 0.000 1.113 13 F CA -1.023 56.916 58.000 -0.101 0.000 1.262 13 F CB 0.323 39.160 39.000 -0.272 0.000 1.146 13 F HN -0.058 nan 8.300 nan 0.000 0.578 14 T N 4.118 118.577 114.554 -0.158 0.000 2.795 14 T HA 0.537 4.888 4.350 0.001 0.000 0.282 14 T C -0.992 173.452 174.700 -0.427 0.000 0.980 14 T CA -0.212 61.789 62.100 -0.166 0.000 1.012 14 T CB 0.337 69.324 68.868 0.199 0.000 0.936 14 T HN 0.276 nan 8.240 nan 0.000 0.457 15 Y N 0.186 120.469 120.300 -0.029 0.000 2.576 15 Y HA 0.643 5.193 4.550 0.001 0.000 0.346 15 Y C 0.805 176.732 175.900 0.044 0.000 1.018 15 Y CA -1.288 56.869 58.100 0.095 0.000 1.050 15 Y CB 1.684 40.253 38.460 0.182 0.000 1.280 15 Y HN 0.780 nan 8.280 nan 0.000 0.474 16 G N 0.665 109.639 108.800 0.291 0.000 2.537 16 G HA2 0.657 4.618 3.960 0.001 0.000 0.297 16 G HA3 0.657 4.618 3.960 0.001 0.000 0.297 16 G C -1.492 173.291 174.900 -0.195 0.000 1.310 16 G CA -0.756 44.311 45.100 -0.054 0.000 1.027 16 G HN 0.491 nan 8.290 nan 0.000 0.505 17 L N -0.267 120.647 121.223 -0.514 0.000 2.385 17 L HA 0.543 4.883 4.340 0.001 0.000 0.273 17 L C -1.348 175.166 176.870 -0.592 0.000 0.990 17 L CA -0.705 53.937 54.840 -0.330 0.000 0.821 17 L CB 1.980 44.013 42.059 -0.043 0.000 1.279 17 L HN 0.526 nan 8.230 nan 0.000 0.412 18 Y N 1.309 121.631 120.300 0.037 0.000 2.588 18 Y HA 0.615 5.165 4.550 0.001 0.000 0.343 18 Y C -0.467 175.400 175.900 -0.055 0.000 1.065 18 Y CA -1.134 56.971 58.100 0.009 0.000 1.038 18 Y CB 2.057 40.531 38.460 0.024 0.000 1.297 18 Y HN 0.050 nan 8.280 nan 0.000 0.467 19 V N 3.278 123.227 119.914 0.059 0.000 2.417 19 V HA 0.406 4.527 4.120 0.001 0.000 0.291 19 V C -0.697 175.347 176.094 -0.083 0.000 1.024 19 V CA -0.705 61.526 62.300 -0.116 0.000 0.861 19 V CB 1.627 33.241 31.823 -0.348 0.000 0.985 19 V HN 0.617 nan 8.190 nan 0.000 0.436 20 L N 5.642 126.806 121.223 -0.098 0.000 2.295 20 L HA 0.801 5.142 4.340 0.001 0.000 0.285 20 L C 0.388 177.176 176.870 -0.136 0.000 1.035 20 L CA 0.283 55.076 54.840 -0.079 0.000 0.806 20 L CB 1.878 43.907 42.059 -0.050 0.000 1.214 20 L HN 0.913 nan 8.230 nan 0.000 0.426 21 T N 1.998 116.477 114.554 -0.125 0.000 2.924 21 T HA 0.963 5.314 4.350 0.001 0.000 0.291 21 T C -0.620 174.004 174.700 -0.126 0.000 1.045 21 T CA -0.379 61.627 62.100 -0.157 0.000 1.015 21 T CB 1.998 70.748 68.868 -0.196 0.000 1.103 21 T HN 0.894 nan 8.240 nan 0.000 0.496 22 A N 1.297 124.025 122.820 -0.155 0.000 2.612 22 A HA 0.908 5.229 4.320 0.001 0.000 0.293 22 A C -1.277 176.206 177.584 -0.168 0.000 1.075 22 A CA -1.111 50.838 52.037 -0.146 0.000 0.680 22 A CB 1.686 20.592 19.000 -0.156 0.000 1.279 22 A HN 1.399 nan 8.150 nan 0.000 0.411 23 K N 0.087 120.405 120.400 -0.136 0.000 2.587 23 K HA 0.690 5.011 4.320 0.001 0.000 0.276 23 K C -2.232 174.317 176.600 -0.085 0.000 0.956 23 K CA -0.469 55.745 56.287 -0.122 0.000 0.857 23 K CB 2.009 34.448 32.500 -0.102 0.000 1.431 23 K HN 0.441 nan 8.250 nan 0.000 0.420 24 D N 1.302 121.665 120.400 -0.063 0.000 2.323 24 D HA 0.419 5.060 4.640 0.001 0.000 0.242 24 D C 0.612 176.904 176.300 -0.013 0.000 1.347 24 D CA 1.003 54.982 54.000 -0.035 0.000 0.988 24 D CB 1.105 41.887 40.800 -0.030 0.000 1.314 24 D HN 0.946 nan 8.370 nan 0.000 0.564 25 G N 4.176 112.973 108.800 -0.005 0.000 2.591 25 G HA2 -0.374 3.587 3.960 0.001 0.000 0.298 25 G HA3 -0.374 3.587 3.960 0.001 0.000 0.298 25 G C 0.772 175.677 174.900 0.009 0.000 1.195 25 G CA 0.565 45.669 45.100 0.007 0.000 0.989 25 G HN 0.513 nan 8.290 nan 0.000 0.551 26 D N 2.261 122.671 120.400 0.017 0.000 2.363 26 D HA 0.157 4.798 4.640 0.001 0.000 0.220 26 D C 1.097 177.412 176.300 0.025 0.000 0.994 26 D CA 0.679 54.692 54.000 0.022 0.000 0.890 26 D CB 0.018 40.834 40.800 0.026 0.000 0.906 26 D HN 0.599 nan 8.370 nan 0.000 0.530 27 E N 0.559 120.776 120.200 0.028 0.000 2.257 27 E HA 0.277 4.628 4.350 0.001 0.000 0.278 27 E C -0.659 175.906 176.600 -0.059 0.000 1.049 27 E CA -0.075 56.354 56.400 0.048 0.000 0.876 27 E CB 1.669 31.429 29.700 0.099 0.000 1.035 27 E HN -0.164 nan 8.360 nan 0.000 0.419 28 V N 2.078 121.942 119.914 -0.083 0.000 2.709 28 V HA 0.703 4.824 4.120 0.001 0.000 0.308 28 V C -0.497 175.465 176.094 -0.220 0.000 1.062 28 V CA -0.744 61.454 62.300 -0.170 0.000 0.901 28 V CB 1.865 33.590 31.823 -0.163 0.000 1.003 28 V HN 0.744 nan 8.190 nan 0.000 0.425 29 A N 3.195 125.850 122.820 -0.276 0.000 2.449 29 A HA 1.030 5.351 4.320 0.001 0.000 0.302 29 A C -0.646 176.834 177.584 -0.173 0.000 1.048 29 A CA -0.224 51.677 52.037 -0.228 0.000 0.708 29 A CB 2.004 20.786 19.000 -0.364 0.000 1.274 29 A HN 1.710 nan 8.150 nan 0.000 0.410 30 A N 0.678 123.439 122.820 -0.099 0.000 2.459 30 A HA 0.900 5.220 4.320 0.001 0.000 0.296 30 A C -0.235 177.320 177.584 -0.048 0.000 1.039 30 A CA 0.048 51.989 52.037 -0.160 0.000 0.698 30 A CB 1.568 20.393 19.000 -0.292 0.000 1.261 30 A HN 2.286 nan 8.150 nan 0.000 0.405 31 G N 0.279 109.014 108.800 -0.108 0.000 2.706 31 G HA2 0.567 4.528 3.960 0.001 0.000 0.297 31 G HA3 0.567 4.528 3.960 0.001 0.000 0.297 31 G C -0.719 174.141 174.900 -0.066 0.000 1.403 31 G CA -0.393 44.694 45.100 -0.021 0.000 0.954 31 G HN 0.677 nan 8.290 nan 0.000 0.500 32 T N 0.905 115.438 114.554 -0.036 0.000 2.851 32 T HA 0.484 4.834 4.350 0.001 0.000 0.298 32 T C 0.552 175.238 174.700 -0.024 0.000 0.977 32 T CA 0.038 62.100 62.100 -0.064 0.000 1.126 32 T CB 0.965 69.680 68.868 -0.256 0.000 0.916 32 T HN 1.219 nan 8.240 nan 0.000 0.529 33 V N 1.615 121.527 119.914 -0.005 0.000 2.962 33 V HA 0.652 4.773 4.120 0.001 0.000 0.313 33 V C 0.208 176.343 176.094 0.067 0.000 1.099 33 V CA -1.004 61.261 62.300 -0.060 0.000 0.971 33 V CB 2.080 33.889 31.823 -0.022 0.000 1.028 33 V HN 0.901 nan 8.190 nan 0.000 0.430 34 N N -0.126 118.527 118.700 -0.078 0.000 2.382 34 N HA 0.127 4.868 4.740 0.001 0.000 0.200 34 N C -0.073 175.528 175.510 0.151 0.000 1.122 34 N CA -0.250 52.835 53.050 0.058 0.000 0.870 34 N CB 0.462 38.875 38.487 -0.124 0.000 1.176 34 N HN 0.608 nan 8.380 nan 0.000 0.474 35 W N 2.845 124.062 121.300 -0.138 0.000 1.828 35 W HA 0.454 5.115 4.660 0.001 0.000 0.470 35 W C -0.758 175.784 176.519 0.038 0.000 0.786 35 W CA -0.916 56.391 57.345 -0.063 0.000 1.816 35 W CB -0.474 28.971 29.460 -0.024 0.000 1.798 35 W HN -0.176 nan 8.180 nan 0.000 0.252 36 V N 2.004 122.078 119.914 0.267 0.000 2.686 36 V HA 0.646 4.767 4.120 0.001 0.000 0.306 36 V C -0.149 175.977 176.094 0.053 0.000 1.065 36 V CA -0.775 61.543 62.300 0.029 0.000 0.894 36 V CB 2.270 33.871 31.823 -0.369 0.000 1.004 36 V HN 0.145 nan 8.190 nan 0.000 0.424 37 T N 3.025 117.578 114.554 -0.000 0.000 2.923 37 T HA 0.412 4.763 4.350 0.001 0.000 0.311 37 T C -0.904 173.759 174.700 -0.063 0.000 1.183 37 T CA -0.395 61.696 62.100 -0.014 0.000 1.020 37 T CB 1.982 70.855 68.868 0.009 0.000 1.165 37 T HN 0.815 nan 8.240 nan 0.000 0.482 38 Q N 1.901 121.648 119.800 -0.088 0.000 2.421 38 Q HA 0.544 4.884 4.340 0.001 0.000 0.255 38 Q C 0.245 176.159 176.000 -0.143 0.000 1.013 38 Q CA 0.438 56.164 55.803 -0.128 0.000 0.895 38 Q CB 0.773 29.408 28.738 -0.172 0.000 1.271 38 Q HN 0.796 nan 8.270 nan 0.000 0.460 39 A N 2.112 124.845 122.820 -0.146 0.000 2.628 39 A HA 0.359 4.680 4.320 0.001 0.000 0.267 39 A C -0.378 177.117 177.584 -0.149 0.000 1.159 39 A CA 0.452 52.414 52.037 -0.126 0.000 0.972 39 A CB 0.676 19.638 19.000 -0.064 0.000 1.211 39 A HN 0.620 nan 8.150 nan 0.000 0.576 40 S N -2.202 113.366 115.700 -0.220 0.000 2.714 40 S HA 0.445 4.915 4.470 0.001 0.000 0.284 40 S C -0.401 174.053 174.600 -0.243 0.000 1.019 40 S CA -0.465 57.610 58.200 -0.208 0.000 0.856 40 S CB -0.378 62.777 63.200 -0.075 0.000 1.075 40 S HN 0.210 nan 8.310 nan 0.000 0.455 41 F N 1.686 121.629 119.950 -0.011 0.000 2.179 41 F HA 0.332 4.859 4.527 0.001 0.000 0.292 41 F C 1.577 177.372 175.800 -0.009 0.000 1.089 41 F CA 0.739 58.732 58.000 -0.011 0.000 1.295 41 F CB 0.247 39.240 39.000 -0.012 0.000 1.041 41 F HN 0.682 nan 8.300 nan 0.000 0.487 42 Q N 1.635 121.545 119.800 0.183 0.000 2.325 42 Q HA 0.329 4.670 4.340 0.001 0.000 0.270 42 Q C -2.698 173.334 176.000 0.054 0.000 1.020 42 Q CA -2.390 53.471 55.803 0.096 0.000 0.785 42 Q CB 1.921 30.709 28.738 0.082 0.000 1.259 42 Q HN -0.115 nan 8.270 nan 0.000 0.452 43 P HA 0.168 nan 4.420 nan 0.000 0.273 43 P C -2.665 174.654 177.300 0.031 0.000 1.250 43 P CA -1.382 61.739 63.100 0.035 0.000 0.793 43 P CB -0.142 31.574 31.700 0.026 0.000 1.011 44 P HA 0.171 nan 4.420 nan 0.000 0.273 44 P C -0.754 176.546 177.300 0.000 0.000 1.428 44 P CA 0.458 63.570 63.100 0.021 0.000 0.995 44 P CB 0.016 31.735 31.700 0.031 0.000 1.286 45 L N 3.686 124.893 121.223 -0.026 0.000 2.322 45 L HA 0.603 4.944 4.340 0.001 0.000 0.279 45 L C 0.467 177.311 176.870 -0.044 0.000 1.036 45 L CA -1.091 53.734 54.840 -0.024 0.000 0.807 45 L CB 2.252 44.296 42.059 -0.026 0.000 1.226 45 L HN 0.092 nan 8.230 nan 0.000 0.433 46 V N 2.382 122.281 119.914 -0.026 0.000 2.604 46 V HA 0.854 4.975 4.120 0.001 0.000 0.305 46 V C -0.442 175.642 176.094 -0.017 0.000 1.043 46 V CA -0.292 61.984 62.300 -0.041 0.000 0.888 46 V CB 1.827 33.620 31.823 -0.049 0.000 0.995 46 V HN 0.853 nan 8.190 nan 0.000 0.429 47 A N 5.773 128.585 122.820 -0.014 0.000 2.330 47 A HA 0.877 5.198 4.320 0.001 0.000 0.327 47 A C -1.117 176.488 177.584 0.036 0.000 1.155 47 A CA -0.535 51.517 52.037 0.024 0.000 0.803 47 A CB 1.697 20.718 19.000 0.035 0.000 1.208 47 A HN 1.113 nan 8.150 nan 0.000 0.477 48 V N 1.464 121.419 119.914 0.068 0.000 2.577 48 V HA 0.614 4.735 4.120 0.001 0.000 0.303 48 V C 0.685 176.894 176.094 0.191 0.000 1.042 48 V CA -0.366 61.997 62.300 0.105 0.000 0.872 48 V CB 1.920 33.775 31.823 0.054 0.000 0.998 48 V HN 1.186 nan 8.190 nan 0.000 0.423 49 G N 4.629 113.620 108.800 0.318 0.000 2.365 49 G HA2 0.542 4.503 3.960 0.001 0.000 0.293 49 G HA3 0.542 4.503 3.960 0.001 0.000 0.293 49 G C -0.744 174.473 174.900 0.528 0.000 1.128 49 G CA -0.171 45.221 45.100 0.488 0.000 0.971 49 G HN 0.569 nan 8.290 nan 0.000 0.422 50 L N 2.680 124.162 121.223 0.430 0.000 2.325 50 L HA 0.386 4.726 4.340 0.001 0.000 0.281 50 L C 0.510 177.482 176.870 0.171 0.000 1.004 50 L CA -0.982 54.028 54.840 0.282 0.000 0.823 50 L CB 1.818 43.983 42.059 0.176 0.000 1.236 50 L HN 0.491 nan 8.230 nan 0.000 0.415 51 K N 3.519 123.811 120.400 -0.179 0.000 2.472 51 K HA -0.068 4.252 4.320 0.001 0.000 0.280 51 K C 1.194 177.619 176.600 -0.292 0.000 1.028 51 K CA 0.203 56.126 56.287 -0.607 0.000 1.045 51 K CB 0.723 32.933 32.500 -0.484 0.000 0.902 51 K HN 0.594 nan 8.250 nan 0.000 0.478 52 R N 3.055 123.319 120.500 -0.393 0.000 2.096 52 R HA -0.126 4.215 4.340 0.001 0.000 0.235 52 R C -0.232 175.787 176.300 -0.469 0.000 1.127 52 R CA 1.809 57.510 56.100 -0.665 0.000 0.968 52 R CB 0.203 30.239 30.300 -0.441 0.000 0.861 52 R HN 0.608 nan 8.270 nan 0.000 0.440 53 D N 1.134 121.375 120.400 -0.265 0.000 2.896 53 D HA 0.111 4.752 4.640 0.001 0.000 0.240 53 D C -0.983 175.256 176.300 -0.101 0.000 1.193 53 D CA 0.167 54.073 54.000 -0.157 0.000 0.983 53 D CB 0.860 41.587 40.800 -0.122 0.000 1.074 53 D HN 0.282 nan 8.370 nan 0.000 0.496 54 S N -1.812 113.852 115.700 -0.060 0.000 2.556 54 S HA 0.253 4.724 4.470 0.001 0.000 0.271 54 S C 0.644 175.309 174.600 0.108 0.000 1.135 54 S CA -0.823 57.386 58.200 0.015 0.000 0.858 54 S CB 1.827 65.028 63.200 0.001 0.000 1.114 54 S HN 0.322 nan 8.310 nan 0.000 0.468 55 H N 0.874 119.939 119.070 -0.008 0.000 2.389 55 H HA 0.070 4.627 4.556 0.001 0.000 0.299 55 H C 1.527 176.857 175.328 0.004 0.000 1.081 55 H CA 1.488 57.534 56.048 -0.004 0.000 1.345 55 H CB -0.017 29.737 29.762 -0.014 0.000 1.393 55 H HN 0.577 nan 8.280 nan 0.000 0.520 56 L N 0.127 121.368 121.223 0.030 0.000 2.013 56 L HA -0.292 4.049 4.340 0.001 0.000 0.212 56 L C 2.834 179.702 176.870 -0.003 0.000 1.073 56 L CA 1.576 56.388 54.840 -0.047 0.000 0.753 56 L CB -0.681 41.358 42.059 -0.034 0.000 0.890 56 L HN 0.506 nan 8.230 nan 0.000 0.432 57 H N 0.071 119.121 119.070 -0.034 0.000 2.319 57 H HA -0.176 4.381 4.556 0.001 0.000 0.299 57 H C 2.097 177.412 175.328 -0.023 0.000 1.092 57 H CA 1.770 57.799 56.048 -0.031 0.000 1.302 57 H CB 0.211 29.951 29.762 -0.037 0.000 1.373 57 H HN 0.360 nan 8.280 nan 0.000 0.497 58 A N 1.187 124.126 122.820 0.199 0.000 1.883 58 A HA -0.123 4.198 4.320 0.001 0.000 0.217 58 A C 2.925 180.536 177.584 0.044 0.000 1.186 58 A CA 1.483 53.610 52.037 0.151 0.000 0.624 58 A CB -0.875 18.229 19.000 0.174 0.000 0.822 58 A HN 0.427 nan 8.150 nan 0.000 0.444 59 L N -0.732 120.485 121.223 -0.010 0.000 2.072 59 L HA -0.120 4.221 4.340 0.001 0.000 0.205 59 L C 2.510 179.318 176.870 -0.104 0.000 1.079 59 L CA 0.878 55.672 54.840 -0.078 0.000 0.752 59 L CB -0.547 41.413 42.059 -0.166 0.000 0.906 59 L HN 0.241 nan 8.230 nan 0.000 0.436 60 V N 0.057 119.893 119.914 -0.129 0.000 2.358 60 V HA -0.281 3.839 4.120 0.001 0.000 0.246 60 V C 2.461 178.455 176.094 -0.167 0.000 1.047 60 V CA 2.007 64.213 62.300 -0.157 0.000 1.035 60 V CB -0.399 31.320 31.823 -0.174 0.000 0.658 60 V HN 0.495 nan 8.190 nan 0.000 0.452 61 E N 0.103 120.186 120.200 -0.195 0.000 2.106 61 E HA -0.247 4.104 4.350 0.001 0.000 0.192 61 E C 2.412 178.959 176.600 -0.087 0.000 0.984 61 E CA 1.273 57.578 56.400 -0.159 0.000 0.806 61 E CB -0.064 29.551 29.700 -0.142 0.000 0.750 61 E HN 0.439 nan 8.360 nan 0.000 0.458 62 R N -0.589 119.872 120.500 -0.065 0.000 2.075 62 R HA -0.075 4.266 4.340 0.001 0.000 0.232 62 R C 2.351 178.611 176.300 -0.066 0.000 1.126 62 R CA 1.947 58.019 56.100 -0.047 0.000 0.963 62 R CB -0.054 30.231 30.300 -0.025 0.000 0.858 62 R HN 0.330 nan 8.270 nan 0.000 0.435 63 T N -4.736 109.762 114.554 -0.093 0.000 3.015 63 T HA 0.194 4.545 4.350 0.001 0.000 0.250 63 T C 1.293 175.897 174.700 -0.161 0.000 1.057 63 T CA 0.451 62.479 62.100 -0.119 0.000 1.066 63 T CB 0.791 69.579 68.868 -0.134 0.000 0.959 63 T HN 0.337 nan 8.240 nan 0.000 0.488 64 G N 1.488 110.196 108.800 -0.153 0.000 2.160 64 G HA2 -0.238 3.723 3.960 0.001 0.000 0.251 64 G HA3 -0.238 3.723 3.960 0.001 0.000 0.251 64 G C -0.189 174.573 174.900 -0.230 0.000 1.008 64 G CA 0.363 45.367 45.100 -0.161 0.000 0.724 64 G HN 0.716 nan 8.290 nan 0.000 0.514 65 K N -0.676 119.567 120.400 -0.261 0.000 2.427 65 K HA 0.780 5.100 4.320 0.001 0.000 0.252 65 K C -0.324 176.178 176.600 -0.163 0.000 0.931 65 K CA -0.973 55.110 56.287 -0.340 0.000 0.793 65 K CB 2.239 34.394 32.500 -0.576 0.000 1.211 65 K HN 0.551 nan 8.250 nan 0.000 0.426 66 L N -1.217 119.968 121.223 -0.063 0.000 2.540 66 L HA 0.940 5.281 4.340 0.001 0.000 0.256 66 L C -1.522 175.391 176.870 0.071 0.000 1.001 66 L CA -0.855 53.977 54.840 -0.014 0.000 0.843 66 L CB 1.898 43.937 42.059 -0.033 0.000 1.436 66 L HN 0.615 nan 8.230 nan 0.000 0.410 67 A N 1.688 124.536 122.820 0.047 0.000 2.374 67 A HA 0.938 5.258 4.320 0.001 0.000 0.317 67 A C -1.590 176.030 177.584 0.060 0.000 1.094 67 A CA -0.552 51.540 52.037 0.092 0.000 0.765 67 A CB 1.683 20.723 19.000 0.067 0.000 1.268 67 A HN 1.040 nan 8.150 nan 0.000 0.438 68 L N 1.534 122.826 121.223 0.114 0.000 2.436 68 L HA 0.824 5.164 4.340 0.001 0.000 0.268 68 L C -1.057 175.920 176.870 0.178 0.000 0.974 68 L CA -0.198 54.698 54.840 0.094 0.000 0.826 68 L CB 1.743 43.825 42.059 0.038 0.000 1.291 68 L HN 0.779 nan 8.230 nan 0.000 0.406 69 M N 2.921 122.624 119.600 0.172 0.000 2.393 69 M HA 0.531 5.012 4.480 0.001 0.000 0.316 69 M C -0.317 176.145 176.300 0.269 0.000 1.087 69 M CA -0.300 55.137 55.300 0.228 0.000 0.937 69 M CB 2.279 34.964 32.600 0.141 0.000 1.668 69 M HN 0.509 nan 8.290 nan 0.000 0.438 70 T N 3.590 118.335 114.554 0.317 0.000 2.749 70 T HA 0.485 4.836 4.350 0.001 0.000 0.295 70 T C 0.005 174.791 174.700 0.143 0.000 0.936 70 T CA -0.551 61.705 62.100 0.260 0.000 1.060 70 T CB 0.045 69.095 68.868 0.303 0.000 0.904 70 T HN 0.433 nan 8.240 nan 0.000 0.500 71 L N 2.960 124.187 121.223 0.006 0.000 2.416 71 L HA 0.401 4.742 4.340 0.001 0.000 0.272 71 L C 1.098 177.980 176.870 0.020 0.000 1.161 71 L CA -0.544 54.291 54.840 -0.007 0.000 0.845 71 L CB 0.249 42.277 42.059 -0.052 0.000 1.119 71 L HN 0.717 nan 8.230 nan 0.000 0.464 72 A N 1.423 124.251 122.820 0.013 0.000 2.386 72 A HA 0.122 4.443 4.320 0.001 0.000 0.246 72 A C 1.084 178.628 177.584 -0.068 0.000 1.089 72 A CA 0.199 52.229 52.037 -0.012 0.000 0.790 72 A CB 0.029 18.965 19.000 -0.106 0.000 1.042 72 A HN 0.999 nan 8.150 nan 0.000 0.497 73 H N -0.218 118.873 119.070 0.034 0.000 2.460 73 H HA -0.126 4.431 4.556 0.001 0.000 0.297 73 H C 0.607 175.940 175.328 0.008 0.000 1.103 73 H CA 1.651 57.710 56.048 0.018 0.000 1.292 73 H CB -0.110 29.668 29.762 0.027 0.000 1.376 73 H HN 0.609 nan 8.280 nan 0.000 0.531 74 D N 0.183 120.266 120.400 -0.529 0.000 2.427 74 D HA -0.025 4.616 4.640 0.001 0.000 0.224 74 D C 0.514 176.738 176.300 -0.127 0.000 1.157 74 D CA -0.137 53.713 54.000 -0.251 0.000 0.828 74 D CB -0.161 40.456 40.800 -0.306 0.000 0.974 74 D HN 0.611 nan 8.370 nan 0.000 0.498 75 Q N 0.284 120.025 119.800 -0.099 0.000 2.182 75 Q HA 0.136 4.477 4.340 0.001 0.000 0.270 75 Q C 1.373 177.370 176.000 -0.005 0.000 0.861 75 Q CA -0.279 55.497 55.803 -0.044 0.000 1.098 75 Q CB 1.007 29.714 28.738 -0.051 0.000 1.188 75 Q HN 0.169 nan 8.270 nan 0.000 0.464 76 K N 1.179 121.580 120.400 0.002 0.000 2.152 76 K HA -0.158 4.163 4.320 0.001 0.000 0.206 76 K C 1.758 178.446 176.600 0.146 0.000 1.048 76 K CA 1.368 57.684 56.287 0.048 0.000 0.933 76 K CB 0.055 32.517 32.500 -0.063 0.000 0.721 76 K HN 0.266 nan 8.250 nan 0.000 0.447 77 A N 1.396 124.271 122.820 0.092 0.000 1.933 77 A HA -0.102 4.219 4.320 0.001 0.000 0.218 77 A C 2.023 179.642 177.584 0.059 0.000 1.175 77 A CA 1.310 53.406 52.037 0.098 0.000 0.628 77 A CB -0.446 18.607 19.000 0.087 0.000 0.814 77 A HN 0.353 nan 8.150 nan 0.000 0.444 78 I N -0.396 120.180 120.570 0.011 0.000 2.252 78 I HA -0.226 3.945 4.170 0.001 0.000 0.245 78 I C 2.984 179.046 176.117 -0.091 0.000 1.102 78 I CA 0.962 62.179 61.300 -0.139 0.000 1.385 78 I CB -0.581 37.300 38.000 -0.199 0.000 1.064 78 I HN 0.343 nan 8.210 nan 0.000 0.414 79 A N 0.482 123.272 122.820 -0.050 0.000 1.917 79 A HA -0.323 3.998 4.320 0.001 0.000 0.219 79 A C 2.293 179.514 177.584 -0.605 0.000 1.182 79 A CA 2.120 54.055 52.037 -0.171 0.000 0.633 79 A CB -0.814 18.233 19.000 0.077 0.000 0.819 79 A HN 0.454 nan 8.150 nan 0.000 0.448 80 Q N -0.520 119.099 119.800 -0.302 0.000 2.096 80 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 80 Q C 1.148 176.927 176.000 -0.369 0.000 0.982 80 Q CA 1.900 57.510 55.803 -0.322 0.000 0.850 80 Q CB -0.136 28.641 28.738 0.065 0.000 0.901 80 Q HN 0.624 nan 8.270 nan 0.000 0.422 81 D N -0.926 119.274 120.400 -0.333 0.000 2.310 81 D HA -0.112 4.529 4.640 0.001 0.000 0.212 81 D C 0.128 175.978 176.300 -0.749 0.000 0.965 81 D CA 0.833 54.555 54.000 -0.463 0.000 0.879 81 D CB 0.108 40.654 40.800 -0.424 0.000 0.921 81 D HN 0.273 nan 8.370 nan 0.000 0.510 82 F N -0.917 118.825 119.950 -0.347 0.000 2.708 82 F HA 0.203 4.731 4.527 0.001 0.000 0.300 82 F C 0.880 176.519 175.800 -0.269 0.000 1.118 82 F CA -0.431 57.401 58.000 -0.280 0.000 1.307 82 F CB 0.023 38.865 39.000 -0.263 0.000 0.986 82 F HN -0.194 nan 8.300 nan 0.000 0.522 83 F N 0.812 120.714 119.950 -0.081 0.000 2.789 83 F HA 0.131 4.658 4.527 0.001 0.000 0.300 83 F C 1.290 177.020 175.800 -0.117 0.000 1.132 83 F CA -0.273 57.639 58.000 -0.146 0.000 1.404 83 F CB -0.572 38.277 39.000 -0.252 0.000 1.114 83 F HN -0.091 nan 8.300 nan 0.000 0.584 84 K N 0.419 120.845 120.400 0.044 0.000 2.185 84 K HA 0.545 4.866 4.320 0.001 0.000 0.240 84 K C -2.922 173.683 176.600 0.008 0.000 0.983 84 K CA -1.914 54.374 56.287 0.003 0.000 0.873 84 K CB 0.611 33.087 32.500 -0.040 0.000 1.118 84 K HN -0.238 nan 8.250 nan 0.000 0.441 85 P HA 0.019 nan 4.420 nan 0.000 0.268 85 P C -0.902 176.418 177.300 0.032 0.000 1.208 85 P CA -0.053 63.065 63.100 0.029 0.000 0.777 85 P CB 0.335 32.044 31.700 0.015 0.000 0.875 86 T N 1.923 116.518 114.554 0.068 0.000 2.737 86 T HA 0.288 4.639 4.350 0.001 0.000 0.296 86 T C -0.014 174.715 174.700 0.048 0.000 0.922 86 T CA -0.226 61.921 62.100 0.078 0.000 1.079 86 T CB -0.017 68.902 68.868 0.085 0.000 0.892 86 T HN 0.030 nan 8.240 nan 0.000 0.514 87 V N 4.725 124.658 119.914 0.031 0.000 2.417 87 V HA 0.452 4.573 4.120 0.001 0.000 0.291 87 V C 0.404 176.523 176.094 0.041 0.000 1.024 87 V CA -1.069 61.246 62.300 0.026 0.000 0.861 87 V CB 1.632 33.460 31.823 0.007 0.000 0.985 87 V HN 0.719 nan 8.190 nan 0.000 0.436 88 R N 3.191 123.718 120.500 0.046 0.000 2.234 88 R HA 0.385 4.725 4.340 0.001 0.000 0.324 88 R C -0.617 175.736 176.300 0.088 0.000 1.054 88 R CA -0.306 55.843 56.100 0.082 0.000 0.912 88 R CB 0.704 31.051 30.300 0.078 0.000 1.030 88 R HN 0.770 nan 8.270 nan 0.000 0.455 89 E N 3.596 123.863 120.200 0.112 0.000 2.546 89 E HA 0.240 4.590 4.350 0.001 0.000 0.227 89 E C 0.565 177.219 176.600 0.090 0.000 1.009 89 E CA 0.076 56.521 56.400 0.075 0.000 0.813 89 E CB 1.492 31.218 29.700 0.043 0.000 1.269 89 E HN 1.018 nan 8.360 nan 0.000 0.432 90 G N 3.393 112.244 108.800 0.086 0.000 2.602 90 G HA2 -0.426 3.535 3.960 0.001 0.000 0.310 90 G HA3 -0.426 3.535 3.960 0.001 0.000 0.310 90 G C 0.630 175.576 174.900 0.077 0.000 1.183 90 G CA 0.486 45.622 45.100 0.059 0.000 0.979 90 G HN 0.647 nan 8.290 nan 0.000 0.545 91 D N 1.944 122.310 120.400 -0.056 0.000 2.370 91 D HA 0.217 4.858 4.640 0.001 0.000 0.230 91 D C 0.890 177.070 176.300 -0.200 0.000 1.143 91 D CA 0.157 53.949 54.000 -0.347 0.000 0.834 91 D CB -0.116 40.446 40.800 -0.397 0.000 0.944 91 D HN 0.657 nan 8.370 nan 0.000 0.504 92 R N -0.214 120.421 120.500 0.226 0.000 2.750 92 R HA 0.642 4.982 4.340 0.001 0.000 0.281 92 R C -0.662 175.893 176.300 0.426 0.000 0.972 92 R CA -0.876 55.431 56.100 0.344 0.000 0.912 92 R CB 2.285 32.668 30.300 0.138 0.000 1.187 92 R HN -0.006 nan 8.270 nan 0.000 0.464 93 L N 2.782 124.238 121.223 0.388 0.000 2.319 93 L HA 0.328 4.669 4.340 0.001 0.000 0.281 93 L C -0.330 176.701 176.870 0.267 0.000 1.005 93 L CA -0.861 54.136 54.840 0.262 0.000 0.828 93 L CB 1.552 43.734 42.059 0.204 0.000 1.227 93 L HN 0.686 nan 8.230 nan 0.000 0.415 94 N N 3.130 121.873 118.700 0.071 0.000 2.716 94 N HA -0.221 4.520 4.740 0.001 0.000 0.250 94 N C 0.911 176.357 175.510 -0.106 0.000 1.033 94 N CA 1.359 54.349 53.050 -0.100 0.000 0.727 94 N CB -0.857 37.379 38.487 -0.418 0.000 0.950 94 N HN 1.109 nan 8.380 nan 0.000 0.541 95 G N -1.910 106.835 108.800 -0.093 0.000 2.175 95 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 95 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 95 G C -0.371 174.303 174.900 -0.378 0.000 0.982 95 G CA 0.310 45.250 45.100 -0.266 0.000 0.641 95 G HN 0.666 nan 8.290 nan 0.000 0.527 96 H N 0.880 120.021 119.070 0.118 0.000 2.539 96 H HA 0.379 4.935 4.556 0.001 0.000 0.332 96 H C -2.609 172.845 175.328 0.211 0.000 1.031 96 H CA -1.757 54.394 56.048 0.171 0.000 1.206 96 H CB 1.999 31.926 29.762 0.275 0.000 1.446 96 H HN 0.089 nan 8.280 nan 0.000 0.496 97 P HA -0.029 nan 4.420 nan 0.000 0.266 97 P C -0.501 176.919 177.300 0.201 0.000 1.195 97 P CA 0.272 63.452 63.100 0.133 0.000 0.768 97 P CB 0.207 31.926 31.700 0.032 0.000 0.838 98 F N -0.104 119.856 119.950 0.017 0.000 2.611 98 F HA 0.772 5.299 4.527 0.001 0.000 0.324 98 F C -0.412 175.356 175.800 -0.053 0.000 1.061 98 F CA -1.461 56.523 58.000 -0.027 0.000 0.954 98 F CB 1.619 40.600 39.000 -0.031 0.000 1.301 98 F HN 0.346 nan 8.300 nan 0.000 0.482 99 E N 0.539 120.735 120.200 -0.006 0.000 2.312 99 E HA 0.607 4.958 4.350 0.001 0.000 0.267 99 E C -3.261 173.349 176.600 0.016 0.000 0.894 99 E CA -2.682 53.658 56.400 -0.101 0.000 0.773 99 E CB 2.148 31.768 29.700 -0.133 0.000 1.241 99 E HN 0.296 nan 8.360 nan 0.000 0.432 100 P HA 0.009 nan 4.420 nan 0.000 0.271 100 P C -0.386 176.842 177.300 -0.120 0.000 1.220 100 P CA -0.211 62.887 63.100 -0.003 0.000 0.768 100 P CB 0.873 32.579 31.700 0.010 0.000 0.848 101 S N 4.354 119.959 115.700 -0.157 0.000 2.572 101 S HA 0.179 4.650 4.470 0.001 0.000 0.279 101 S C -1.408 173.099 174.600 -0.155 0.000 1.341 101 S CA -0.721 57.312 58.200 -0.278 0.000 1.043 101 S CB -0.003 63.056 63.200 -0.234 0.000 0.887 101 S HN 0.343 nan 8.310 nan 0.000 0.516 102 P HA 0.002 nan 4.420 nan 0.000 0.221 102 P C 1.039 178.276 177.300 -0.104 0.000 1.150 102 P CA 1.038 64.093 63.100 -0.075 0.000 0.800 102 P CB -0.263 31.435 31.700 -0.002 0.000 0.787 103 T N -1.487 112.940 114.554 -0.212 0.000 2.953 103 T HA 0.107 4.457 4.350 0.001 0.000 0.247 103 T C 1.044 175.563 174.700 -0.302 0.000 1.029 103 T CA 0.938 62.792 62.100 -0.410 0.000 1.144 103 T CB -0.400 67.960 68.868 -0.847 0.000 0.870 103 T HN -0.040 nan 8.240 nan 0.000 0.446 104 F N 0.686 120.643 119.950 0.011 0.000 2.706 104 F HA 0.497 5.025 4.527 0.001 0.000 0.308 104 F C 1.848 177.639 175.800 -0.015 0.000 1.095 104 F CA -0.817 57.182 58.000 -0.001 0.000 1.244 104 F CB -0.412 38.588 39.000 0.001 0.000 1.063 104 F HN 0.325 nan 8.300 nan 0.000 0.582 105 G N 1.191 110.056 108.800 0.109 0.000 2.160 105 G HA2 -0.275 3.686 3.960 0.001 0.000 0.251 105 G HA3 -0.275 3.686 3.960 0.001 0.000 0.251 105 G C -0.041 174.889 174.900 0.051 0.000 1.008 105 G CA -0.202 44.933 45.100 0.058 0.000 0.724 105 G HN 0.119 nan 8.290 nan 0.000 0.514 106 L N 0.643 121.895 121.223 0.048 0.000 2.436 106 L HA 0.474 4.815 4.340 0.001 0.000 0.265 106 L C -1.707 175.140 176.870 -0.039 0.000 1.168 106 L CA -2.273 52.567 54.840 -0.001 0.000 0.815 106 L CB 0.315 42.387 42.059 0.022 0.000 1.109 106 L HN -0.120 nan 8.230 nan 0.000 0.462 107 P HA 0.114 nan 4.420 nan 0.000 0.266 107 P C -0.911 176.334 177.300 -0.091 0.000 1.215 107 P CA -0.179 62.863 63.100 -0.097 0.000 0.763 107 P CB 0.392 31.830 31.700 -0.435 0.000 0.806 108 L N 5.215 126.409 121.223 -0.048 0.000 2.298 108 L HA 0.310 4.651 4.340 0.001 0.000 0.284 108 L C -0.006 176.850 176.870 -0.023 0.000 1.013 108 L CA -0.303 54.447 54.840 -0.149 0.000 0.824 108 L CB 0.781 42.580 42.059 -0.433 0.000 1.221 108 L HN 0.277 nan 8.230 nan 0.000 0.418 109 L N 3.438 124.652 121.223 -0.015 0.000 2.433 109 L HA 0.115 4.456 4.340 0.001 0.000 0.275 109 L C 1.593 178.489 176.870 0.044 0.000 1.128 109 L CA -0.094 54.774 54.840 0.046 0.000 0.875 109 L CB 0.653 42.701 42.059 -0.019 0.000 1.171 109 L HN 0.803 nan 8.230 nan 0.000 0.463 110 T N -1.708 112.881 114.554 0.059 0.000 2.962 110 T HA -0.120 4.230 4.350 0.001 0.000 0.270 110 T C 1.226 175.956 174.700 0.050 0.000 1.088 110 T CA 0.866 62.987 62.100 0.034 0.000 1.127 110 T CB -0.060 68.817 68.868 0.015 0.000 0.883 110 T HN 0.611 nan 8.240 nan 0.000 0.493 111 E N 0.240 120.480 120.200 0.067 0.000 2.274 111 E HA 0.118 4.468 4.350 0.001 0.000 0.194 111 E C -0.290 176.332 176.600 0.037 0.000 0.996 111 E CA 0.089 56.524 56.400 0.059 0.000 0.840 111 E CB -0.051 29.706 29.700 0.094 0.000 0.772 111 E HN 0.369 nan 8.360 nan 0.000 0.491 112 L N 1.448 122.699 121.223 0.046 0.000 2.312 112 L HA 0.128 4.469 4.340 0.001 0.000 0.281 112 L C -1.515 175.388 176.870 0.054 0.000 1.070 112 L CA -1.730 53.139 54.840 0.049 0.000 0.805 112 L CB 0.912 43.009 42.059 0.064 0.000 1.174 112 L HN -0.141 nan 8.230 nan 0.000 0.434 113 P HA -0.083 nan 4.420 nan 0.000 0.225 113 P C -0.699 176.387 177.300 -0.356 0.000 1.156 113 P CA 1.066 64.031 63.100 -0.224 0.000 0.787 113 P CB 0.253 31.732 31.700 -0.370 0.000 0.802 114 Y N 0.097 120.466 120.300 0.115 0.000 2.442 114 Y HA 0.470 5.021 4.550 0.001 0.000 0.344 114 Y C 0.001 176.003 175.900 0.170 0.000 0.976 114 Y CA -1.021 57.121 58.100 0.069 0.000 1.040 114 Y CB 1.501 39.993 38.460 0.054 0.000 1.228 114 Y HN 0.031 nan 8.280 nan 0.000 0.451 115 W N 4.263 125.674 121.300 0.185 0.000 3.107 115 W HA 0.794 5.454 4.660 0.001 0.000 0.331 115 W C -2.571 174.004 176.519 0.094 0.000 1.204 115 W CA -1.463 55.951 57.345 0.115 0.000 1.184 115 W CB 1.224 30.724 29.460 0.066 0.000 1.421 115 W HN 0.590 nan 8.180 nan 0.000 0.544 116 L N -0.554 120.912 121.223 0.404 0.000 2.424 116 L HA 0.691 5.032 4.340 0.001 0.000 0.258 116 L C -0.958 176.172 176.870 0.432 0.000 0.995 116 L CA -1.167 53.838 54.840 0.274 0.000 0.821 116 L CB 2.297 44.407 42.059 0.084 0.000 1.383 116 L HN 0.499 nan 8.230 nan 0.000 0.410 117 E N 1.139 121.579 120.200 0.400 0.000 2.195 117 E HA 0.855 5.206 4.350 0.001 0.000 0.271 117 E C -1.050 175.715 176.600 0.275 0.000 0.923 117 E CA -1.082 55.518 56.400 0.334 0.000 0.790 117 E CB 2.194 32.071 29.700 0.294 0.000 1.155 117 E HN 0.946 nan 8.360 nan 0.000 0.402 118 A N 2.625 125.626 122.820 0.303 0.000 2.549 118 A HA 0.429 4.750 4.320 0.001 0.000 0.297 118 A C -1.206 176.500 177.584 0.204 0.000 1.061 118 A CA -0.662 51.511 52.037 0.227 0.000 0.690 118 A CB 1.682 20.751 19.000 0.114 0.000 1.287 118 A HN 0.649 nan 8.150 nan 0.000 0.402 119 E N 1.303 121.600 120.200 0.162 0.000 2.166 119 E HA 0.529 4.879 4.350 0.001 0.000 0.275 119 E C -0.945 175.663 176.600 0.013 0.000 0.941 119 E CA -0.587 55.836 56.400 0.039 0.000 0.784 119 E CB 1.451 31.213 29.700 0.103 0.000 1.115 119 E HN 0.470 nan 8.360 nan 0.000 0.399 120 V N 5.836 125.729 119.914 -0.036 0.000 2.529 120 V HA 0.022 4.142 4.120 0.001 0.000 0.292 120 V C 1.296 177.399 176.094 0.014 0.000 1.028 120 V CA 0.184 62.473 62.300 -0.018 0.000 1.074 120 V CB 0.859 32.649 31.823 -0.055 0.000 0.958 120 V HN 0.744 nan 8.190 nan 0.000 0.481 121 R N 1.946 122.477 120.500 0.051 0.000 2.250 121 R HA 0.250 4.590 4.340 0.001 0.000 0.194 121 R C 0.505 176.899 176.300 0.157 0.000 0.927 121 R CA 0.344 56.492 56.100 0.080 0.000 1.052 121 R CB 0.289 30.632 30.300 0.071 0.000 1.055 121 R HN 0.856 nan 8.270 nan 0.000 0.537 122 H N -0.880 118.197 119.070 0.011 0.000 3.112 122 H HA 0.318 4.874 4.556 0.001 0.000 0.347 122 H C -1.868 173.484 175.328 0.040 0.000 1.188 122 H CA -0.585 55.480 56.048 0.028 0.000 1.240 122 H CB 1.819 31.601 29.762 0.033 0.000 1.920 122 H HN -0.020 nan 8.280 nan 0.000 0.535 123 L N 5.778 126.733 121.223 -0.446 0.000 2.404 123 L HA 0.296 4.637 4.340 0.001 0.000 0.272 123 L C -1.828 174.837 176.870 -0.342 0.000 0.980 123 L CA -0.853 53.812 54.840 -0.292 0.000 0.836 123 L CB 1.164 43.130 42.059 -0.154 0.000 1.238 123 L HN 0.576 nan 8.230 nan 0.000 0.408 124 Y N 7.897 128.014 120.300 -0.305 0.000 2.385 124 Y HA 0.534 5.084 4.550 0.001 0.000 0.341 124 Y C -2.165 173.724 175.900 -0.018 0.000 0.965 124 Y CA -2.792 55.220 58.100 -0.148 0.000 1.180 124 Y CB 1.178 39.623 38.460 -0.025 0.000 1.139 124 Y HN 0.384 nan 8.280 nan 0.000 0.502 125 P HA 0.170 nan 4.420 nan 0.000 0.231 125 P C 0.632 177.559 177.300 -0.622 0.000 1.811 125 P CA 0.259 63.123 63.100 -0.392 0.000 1.051 125 P CB 0.422 31.995 31.700 -0.211 0.000 1.951 126 G N 1.086 109.485 108.800 -0.668 0.000 2.464 126 G HA2 0.241 4.202 3.960 0.001 0.000 0.217 126 G HA3 0.241 4.202 3.960 0.001 0.000 0.217 126 G C 0.706 175.539 174.900 -0.112 0.000 1.138 126 G CA 0.669 45.485 45.100 -0.472 0.000 0.793 126 G HN 0.594 nan 8.290 nan 0.000 0.539 127 G N 0.112 108.887 108.800 -0.043 0.000 2.562 127 G HA2 0.297 4.257 3.960 0.001 0.000 0.190 127 G HA3 0.297 4.257 3.960 0.001 0.000 0.190 127 G C 0.078 175.006 174.900 0.047 0.000 1.196 127 G CA 0.542 45.656 45.100 0.022 0.000 0.986 127 G HN 0.070 nan 8.290 nan 0.000 0.512 128 D N -0.201 120.267 120.400 0.112 0.000 2.309 128 D HA 0.092 4.732 4.640 0.001 0.000 0.212 128 D C 0.488 176.847 176.300 0.098 0.000 0.968 128 D CA 1.119 55.180 54.000 0.101 0.000 0.882 128 D CB -0.176 40.707 40.800 0.137 0.000 0.918 128 D HN 0.347 nan 8.370 nan 0.000 0.503 129 H N -1.062 118.076 119.070 0.113 0.000 2.622 129 H HA 0.606 5.163 4.556 0.001 0.000 0.363 129 H C -0.533 174.878 175.328 0.138 0.000 1.151 129 H CA -0.923 55.231 56.048 0.177 0.000 1.184 129 H CB 1.938 31.918 29.762 0.364 0.000 1.643 129 H HN -0.179 nan 8.280 nan 0.000 0.531 130 S N 1.708 117.576 115.700 0.279 0.000 2.554 130 S HA 0.261 4.731 4.470 0.001 0.000 0.278 130 S C -0.470 174.270 174.600 0.234 0.000 1.242 130 S CA -0.704 57.626 58.200 0.217 0.000 1.051 130 S CB 0.879 64.254 63.200 0.292 0.000 0.986 130 S HN 0.336 nan 8.310 nan 0.000 0.502 131 L N 4.387 125.735 121.223 0.207 0.000 2.268 131 L HA 0.423 4.764 4.340 0.001 0.000 0.289 131 L C -0.929 176.018 176.870 0.128 0.000 1.064 131 L CA -0.109 54.853 54.840 0.204 0.000 0.824 131 L CB 0.437 42.648 42.059 0.252 0.000 1.202 131 L HN 0.425 nan 8.230 nan 0.000 0.433 132 V N 6.144 126.110 119.914 0.088 0.000 2.383 132 V HA 0.409 4.530 4.120 0.001 0.000 0.275 132 V C -0.138 175.987 176.094 0.053 0.000 1.036 132 V CA -0.621 61.695 62.300 0.027 0.000 0.889 132 V CB 1.580 33.393 31.823 -0.016 0.000 0.985 132 V HN 0.441 nan 8.190 nan 0.000 0.459 133 V N 4.434 124.390 119.914 0.071 0.000 2.417 133 V HA 0.863 4.983 4.120 0.001 0.000 0.291 133 V C 0.272 176.401 176.094 0.058 0.000 1.024 133 V CA -0.376 61.971 62.300 0.080 0.000 0.861 133 V CB 1.415 33.317 31.823 0.132 0.000 0.985 133 V HN 0.989 nan 8.190 nan 0.000 0.436 134 A N 3.606 126.447 122.820 0.036 0.000 2.435 134 A HA 0.775 5.096 4.320 0.001 0.000 0.304 134 A C -0.629 176.977 177.584 0.037 0.000 1.064 134 A CA -0.678 51.379 52.037 0.033 0.000 0.727 134 A CB 1.548 20.562 19.000 0.023 0.000 1.284 134 A HN 0.829 nan 8.150 nan 0.000 0.415 135 E N 1.624 121.854 120.200 0.051 0.000 2.197 135 E HA 0.481 4.832 4.350 0.001 0.000 0.281 135 E C -0.941 175.703 176.600 0.073 0.000 0.995 135 E CA -0.529 55.903 56.400 0.052 0.000 0.808 135 E CB 1.155 30.888 29.700 0.054 0.000 1.093 135 E HN 0.425 nan 8.360 nan 0.000 0.394 136 V N 5.809 125.756 119.914 0.055 0.000 2.521 136 V HA -0.023 4.098 4.120 0.001 0.000 0.286 136 V C 1.183 177.316 176.094 0.065 0.000 1.034 136 V CA 0.254 62.591 62.300 0.061 0.000 1.045 136 V CB 0.839 32.678 31.823 0.027 0.000 0.974 136 V HN 0.735 nan 8.190 nan 0.000 0.480 137 V N 1.249 121.215 119.914 0.087 0.000 3.570 137 V HA 0.498 4.619 4.120 0.001 0.000 0.257 137 V C 0.341 176.440 176.094 0.008 0.000 1.272 137 V CA 0.464 62.796 62.300 0.052 0.000 1.079 137 V CB 0.649 32.517 31.823 0.075 0.000 0.829 137 V HN 0.747 nan 8.190 nan 0.000 0.454 138 E N -0.161 120.057 120.200 0.031 0.000 2.407 138 E HA 0.815 5.166 4.350 0.001 0.000 0.279 138 E C -1.100 175.455 176.600 -0.076 0.000 1.012 138 E CA 0.260 56.669 56.400 0.015 0.000 0.800 138 E CB 2.069 31.826 29.700 0.095 0.000 1.276 138 E HN 0.636 nan 8.360 nan 0.000 0.452 139 A N 0.898 123.496 122.820 -0.370 0.000 2.609 139 A HA 0.946 5.266 4.320 0.001 0.000 0.291 139 A C -0.734 176.114 177.584 -1.226 0.000 1.096 139 A CA -0.226 51.283 52.037 -0.881 0.000 0.684 139 A CB 1.750 20.498 19.000 -0.420 0.000 1.282 139 A HN 0.825 nan 8.150 nan 0.000 0.412 140 G N -0.933 106.830 108.800 -1.728 0.000 2.718 140 G HA2 0.624 4.585 3.960 0.001 0.000 0.295 140 G HA3 0.624 4.585 3.960 0.001 0.000 0.295 140 G C -1.845 172.698 174.900 -0.595 0.000 1.421 140 G CA -0.434 44.055 45.100 -1.018 0.000 0.902 140 G HN 1.214 nan 8.290 nan 0.000 0.501 141 V N 1.536 121.318 119.914 -0.220 0.000 2.487 141 V HA 0.406 4.527 4.120 0.001 0.000 0.298 141 V C 0.799 176.841 176.094 -0.086 0.000 1.028 141 V CA -0.744 61.470 62.300 -0.143 0.000 0.860 141 V CB 1.624 33.408 31.823 -0.065 0.000 0.991 141 V HN 0.888 nan 8.190 nan 0.000 0.427 142 R N 3.051 123.487 120.500 -0.107 0.000 2.156 142 R HA 0.278 4.618 4.340 0.001 0.000 0.207 142 R C 0.465 176.715 176.300 -0.084 0.000 1.040 142 R CA 0.374 56.448 56.100 -0.043 0.000 1.013 142 R CB 0.350 30.646 30.300 -0.007 0.000 0.931 142 R HN 0.784 nan 8.270 nan 0.000 0.465 143 R N 0.416 120.811 120.500 -0.176 0.000 2.709 143 R HA 0.257 4.598 4.340 0.001 0.000 0.270 143 R C -1.697 174.466 176.300 -0.229 0.000 1.038 143 R CA -0.812 55.206 56.100 -0.138 0.000 0.872 143 R CB 1.079 31.330 30.300 -0.082 0.000 1.259 143 R HN -0.133 nan 8.270 nan 0.000 0.473 144 E N 1.401 121.553 120.200 -0.079 0.000 2.194 144 E HA 0.211 4.561 4.350 0.001 0.000 0.284 144 E C -0.922 175.721 176.600 0.072 0.000 1.035 144 E CA -0.307 56.114 56.400 0.034 0.000 0.836 144 E CB 1.629 31.397 29.700 0.113 0.000 1.070 144 E HN 0.420 nan 8.360 nan 0.000 0.401 145 E N 2.009 122.308 120.200 0.165 0.000 2.433 145 E HA 0.225 4.576 4.350 0.001 0.000 0.278 145 E C -1.149 175.628 176.600 0.295 0.000 0.976 145 E CA -0.836 55.687 56.400 0.207 0.000 0.793 145 E CB 1.760 31.559 29.700 0.164 0.000 1.311 145 E HN 0.191 nan 8.360 nan 0.000 0.460 146 K N 2.678 123.236 120.400 0.263 0.000 2.401 146 K HA 0.179 4.500 4.320 0.001 0.000 0.278 146 K C -2.175 174.585 176.600 0.267 0.000 1.018 146 K CA -1.115 55.296 56.287 0.208 0.000 0.981 146 K CB 0.378 32.922 32.500 0.074 0.000 0.933 146 K HN 0.248 nan 8.250 nan 0.000 0.477 147 P HA 0.084 nan 4.420 nan 0.000 0.279 147 P C -0.894 176.464 177.300 0.096 0.000 1.276 147 P CA -0.729 62.448 63.100 0.128 0.000 0.801 147 P CB 0.604 32.336 31.700 0.053 0.000 1.127 148 L N 1.350 122.589 121.223 0.027 0.000 2.313 148 L HA 0.207 4.547 4.340 0.001 0.000 0.282 148 L C -0.601 176.260 176.870 -0.015 0.000 1.092 148 L CA -0.237 54.609 54.840 0.010 0.000 0.831 148 L CB 0.168 42.211 42.059 -0.028 0.000 1.159 148 L HN 0.020 nan 8.230 nan 0.000 0.442 149 V N 7.229 127.162 119.914 0.031 0.000 2.407 149 V HA 0.139 4.260 4.120 0.001 0.000 0.278 149 V C 1.402 177.516 176.094 0.034 0.000 1.037 149 V CA -0.299 62.032 62.300 0.053 0.000 0.900 149 V CB 1.320 33.222 31.823 0.130 0.000 0.983 149 V HN 0.981 nan 8.190 nan 0.000 0.459 150 M N 3.097 122.693 119.600 -0.007 0.000 2.144 150 M HA -0.184 4.297 4.480 0.001 0.000 0.260 150 M C 1.677 177.961 176.300 -0.027 0.000 1.067 150 M CA 2.372 57.657 55.300 -0.025 0.000 1.095 150 M CB -0.014 32.580 32.600 -0.010 0.000 1.365 150 M HN 0.788 nan 8.290 nan 0.000 0.406 151 W N 0.732 122.097 121.300 0.108 0.000 2.321 151 W HA -0.268 4.392 4.660 0.001 0.000 0.306 151 W C 1.789 178.313 176.519 0.008 0.000 1.217 151 W CA 0.630 58.022 57.345 0.078 0.000 1.257 151 W CB -0.497 29.004 29.460 0.069 0.000 1.145 151 W HN 0.250 nan 8.180 nan 0.000 0.509 152 D N -0.863 119.660 120.400 0.204 0.000 2.350 152 D HA -0.113 4.528 4.640 0.001 0.000 0.216 152 D C 2.080 178.330 176.300 -0.084 0.000 0.968 152 D CA 1.791 55.832 54.000 0.068 0.000 0.894 152 D CB -0.539 40.293 40.800 0.053 0.000 0.909 152 D HN 0.286 nan 8.370 nan 0.000 0.520 153 T N -3.834 110.589 114.554 -0.218 0.000 3.057 153 T HA 0.267 4.618 4.350 0.001 0.000 0.254 153 T C 1.789 176.150 174.700 -0.564 0.000 1.094 153 T CA 0.816 62.541 62.100 -0.625 0.000 1.088 153 T CB 0.458 68.592 68.868 -1.224 0.000 0.934 153 T HN 0.146 nan 8.240 nan 0.000 0.497 154 G N 0.547 109.252 108.800 -0.160 0.000 2.184 154 G HA2 -0.200 3.761 3.960 0.001 0.000 0.264 154 G HA3 -0.200 3.761 3.960 0.001 0.000 0.264 154 G C -0.042 174.972 174.900 0.191 0.000 0.975 154 G CA 0.109 45.239 45.100 0.050 0.000 0.642 154 G HN 0.508 nan 8.290 nan 0.000 0.536 155 W N 0.510 121.866 121.300 0.093 0.000 2.303 155 W HA 0.691 5.352 4.660 0.001 0.000 0.334 155 W C 0.488 177.033 176.519 0.043 0.000 1.197 155 W CA -1.281 56.037 57.345 -0.045 0.000 1.262 155 W CB -0.037 29.372 29.460 -0.084 0.000 1.153 155 W HN 0.250 nan 8.180 nan 0.000 0.596 156 F N 0.396 120.508 119.950 0.271 0.000 2.577 156 F HA 0.647 5.175 4.527 0.001 0.000 0.318 156 F C -1.702 174.196 175.800 0.164 0.000 1.065 156 F CA -2.225 55.882 58.000 0.178 0.000 0.929 156 F CB 1.530 40.619 39.000 0.148 0.000 1.237 156 F HN 0.262 nan 8.300 nan 0.000 0.468 157 Y N 1.470 121.889 120.300 0.198 0.000 2.379 157 Y HA 0.614 5.165 4.550 0.001 0.000 0.342 157 Y C -0.496 175.541 175.900 0.229 0.000 1.126 157 Y CA -0.370 57.744 58.100 0.023 0.000 1.310 157 Y CB 1.216 39.496 38.460 -0.301 0.000 1.115 157 Y HN 1.215 nan 8.280 nan 0.000 0.505 158 G N 1.575 110.485 108.800 0.182 0.000 2.328 158 G HA2 0.549 4.510 3.960 0.001 0.000 0.299 158 G HA3 0.549 4.510 3.960 0.001 0.000 0.299 158 G C -0.623 174.333 174.900 0.093 0.000 1.435 158 G CA 0.016 45.284 45.100 0.280 0.000 0.865 158 G HN 1.449 nan 8.290 nan 0.000 0.601 159 G N 0.000 108.799 108.800 -0.002 0.000 5.446 159 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 159 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925