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 2zz8_1_B DATA FIRST_RESID 6 DATA SEQUENCE GLPSLKSSFV LSEDTIPGTN ETVKTLLPYG SVINYYGYVK PGQAPDGLVD DATA SEQUENCE GNKKAYYLYV WIPAVIAEMG VRMISPTGEI GEPGDGDLVS DAFKAATPEE DATA SEQUENCE KSMPHWFDTW IRVERMSAIM PDQIAKAAKA KPVQXXXXXX XGDDTYKEER DATA SEQUENCE HNKYNSLTRI KIPNPPKSFD DLKNIDTKKL LVRGLYRISF TTYKPGEVKG DATA SEQUENCE SFVASVGLLF PPGIPGVSPL IHSNPEELQK QAIAAEE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.936 174.900 0.060 0.000 0.946 6 G CA 0.000 45.133 45.100 0.054 0.000 0.502 7 L N 1.845 123.109 121.223 0.069 0.000 2.421 7 L HA 0.589 4.928 4.340 -0.001 0.000 0.263 7 L C -1.540 175.353 176.870 0.039 0.000 1.122 7 L CA -1.593 53.279 54.840 0.054 0.000 0.804 7 L CB 0.060 42.146 42.059 0.045 0.000 1.150 7 L HN 0.369 nan 8.230 nan 0.000 0.457 8 P HA 0.135 nan 4.420 nan 0.000 0.271 8 P C -0.530 176.790 177.300 0.033 0.000 1.218 8 P CA -0.393 62.725 63.100 0.030 0.000 0.780 8 P CB 0.432 32.149 31.700 0.029 0.000 0.901 9 S N 1.328 117.046 115.700 0.030 0.000 2.573 9 S HA -0.016 4.453 4.470 -0.001 0.000 0.297 9 S C -0.018 174.612 174.600 0.051 0.000 1.280 9 S CA -0.373 57.847 58.200 0.035 0.000 1.061 9 S CB -0.403 62.808 63.200 0.019 0.000 0.812 9 S HN 0.375 nan 8.310 nan 0.000 0.500 10 L N 6.678 127.952 121.223 0.084 0.000 2.260 10 L HA 0.495 4.834 4.340 -0.001 0.000 0.289 10 L C -0.448 176.525 176.870 0.173 0.000 1.057 10 L CA 0.140 55.072 54.840 0.153 0.000 0.811 10 L CB 0.687 42.861 42.059 0.191 0.000 1.184 10 L HN 0.520 nan 8.230 nan 0.000 0.429 11 K N 3.253 123.706 120.400 0.089 0.000 2.182 11 K HA 0.451 4.770 4.320 -0.001 0.000 0.262 11 K C 0.004 176.416 176.600 -0.313 0.000 0.957 11 K CA -0.397 55.822 56.287 -0.113 0.000 0.842 11 K CB 1.680 34.143 32.500 -0.062 0.000 1.099 11 K HN 0.734 nan 8.250 nan 0.000 0.438 12 S N 0.214 115.455 115.700 -0.764 0.000 2.641 12 S HA 0.047 4.516 4.470 -0.001 0.000 0.261 12 S C 1.226 175.690 174.600 -0.228 0.000 1.257 12 S CA 0.093 57.835 58.200 -0.763 0.000 0.983 12 S CB 0.756 63.514 63.200 -0.738 0.000 0.990 12 S HN 0.566 nan 8.310 nan 0.000 0.572 13 S N -0.777 114.840 115.700 -0.138 0.000 2.562 13 S HA 0.196 4.665 4.470 -0.001 0.000 0.221 13 S C 0.000 174.428 174.600 -0.286 0.000 0.975 13 S CA -0.453 57.620 58.200 -0.211 0.000 0.918 13 S CB -0.833 62.199 63.200 -0.280 0.000 0.772 13 S HN 0.548 nan 8.310 nan 0.000 0.531 14 F N 2.169 122.064 119.950 -0.092 0.000 2.456 14 F HA 0.386 4.912 4.527 -0.001 0.000 0.358 14 F C 0.335 176.102 175.800 -0.056 0.000 1.095 14 F CA -0.836 57.142 58.000 -0.036 0.000 1.216 14 F CB 0.837 39.850 39.000 0.023 0.000 1.125 14 F HN -0.146 nan 8.300 nan 0.000 0.549 15 V N 5.954 125.941 119.914 0.121 0.000 2.427 15 V HA -0.021 4.099 4.120 -0.001 0.000 0.268 15 V C 0.714 176.861 176.094 0.089 0.000 1.046 15 V CA -0.163 62.176 62.300 0.064 0.000 0.970 15 V CB 0.992 32.838 31.823 0.038 0.000 1.001 15 V HN 0.781 nan 8.190 nan 0.000 0.476 16 L N 4.974 126.221 121.223 0.040 0.000 2.145 16 L HA 0.305 4.644 4.340 -0.001 0.000 0.201 16 L C 1.071 177.962 176.870 0.035 0.000 1.075 16 L CA 1.473 56.333 54.840 0.033 0.000 0.773 16 L CB 0.369 42.417 42.059 -0.018 0.000 0.936 16 L HN 0.658 nan 8.230 nan 0.000 0.451 17 S N -0.794 114.917 115.700 0.020 0.000 2.540 17 S HA 0.455 4.925 4.470 -0.001 0.000 0.275 17 S C -1.097 173.511 174.600 0.013 0.000 1.123 17 S CA -0.728 57.483 58.200 0.018 0.000 0.907 17 S CB 1.122 64.329 63.200 0.010 0.000 1.081 17 S HN 0.280 nan 8.310 nan 0.000 0.476 18 E N 2.583 122.792 120.200 0.014 0.000 2.145 18 E HA 0.330 4.679 4.350 -0.001 0.000 0.262 18 E C -1.460 175.144 176.600 0.007 0.000 0.883 18 E CA -0.638 55.767 56.400 0.009 0.000 0.748 18 E CB 1.223 30.930 29.700 0.011 0.000 1.140 18 E HN 0.558 nan 8.360 nan 0.000 0.417 19 D N 2.266 122.668 120.400 0.004 0.000 2.375 19 D HA 0.176 4.815 4.640 -0.001 0.000 0.247 19 D C -0.498 175.803 176.300 0.002 0.000 1.061 19 D CA -0.418 53.584 54.000 0.003 0.000 0.834 19 D CB 2.014 42.815 40.800 0.002 0.000 1.247 19 D HN 0.162 nan 8.370 nan 0.000 0.489 20 T N 2.272 116.827 114.554 0.002 0.000 2.853 20 T HA 0.163 4.512 4.350 -0.001 0.000 0.298 20 T C 1.046 175.746 174.700 -0.000 0.000 0.978 20 T CA -0.095 62.005 62.100 0.001 0.000 1.152 20 T CB 0.170 69.038 68.868 0.001 0.000 0.914 20 T HN 0.179 nan 8.240 nan 0.000 0.539 21 I N 6.313 126.883 120.570 -0.001 0.000 2.517 21 I HA 0.145 4.315 4.170 -0.001 0.000 0.285 21 I C -1.803 174.313 176.117 -0.001 0.000 1.106 21 I CA -2.133 59.166 61.300 -0.002 0.000 1.402 21 I CB 0.372 38.370 38.000 -0.003 0.000 1.399 21 I HN 0.341 nan 8.210 nan 0.000 0.535 22 P HA -0.002 nan 4.420 nan 0.000 0.262 22 P C 0.843 178.142 177.300 -0.002 0.000 1.182 22 P CA 0.717 63.816 63.100 -0.001 0.000 0.761 22 P CB 0.528 32.228 31.700 -0.001 0.000 0.795 23 G N 1.612 110.411 108.800 -0.001 0.000 2.199 23 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 23 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 23 G C 0.330 175.229 174.900 -0.002 0.000 0.982 23 G CA 0.424 45.523 45.100 -0.001 0.000 0.632 23 G HN 0.634 nan 8.290 nan 0.000 0.529 24 T N -1.148 113.405 114.554 -0.002 0.000 2.807 24 T HA 0.561 4.910 4.350 -0.001 0.000 0.277 24 T C 0.633 175.332 174.700 -0.001 0.000 1.006 24 T CA -0.060 62.039 62.100 -0.002 0.000 1.006 24 T CB 1.580 70.447 68.868 -0.002 0.000 1.274 24 T HN 0.054 nan 8.240 nan 0.000 0.569 25 N N -0.180 118.520 118.700 -0.002 0.000 2.230 25 N HA 0.127 4.866 4.740 -0.001 0.000 0.202 25 N C -0.287 175.222 175.510 -0.002 0.000 1.119 25 N CA -0.004 53.045 53.050 -0.001 0.000 0.851 25 N CB 0.412 38.898 38.487 -0.001 0.000 0.990 25 N HN 0.461 nan 8.380 nan 0.000 0.497 26 E N -0.343 119.856 120.200 -0.002 0.000 2.319 26 E HA 0.198 4.547 4.350 -0.001 0.000 0.268 26 E C -0.408 176.191 176.600 -0.002 0.000 1.050 26 E CA -0.209 56.189 56.400 -0.002 0.000 0.878 26 E CB 1.504 31.202 29.700 -0.003 0.000 1.066 26 E HN -0.028 nan 8.360 nan 0.000 0.406 27 T N 0.139 114.691 114.554 -0.002 0.000 2.848 27 T HA 0.276 4.625 4.350 -0.001 0.000 0.285 27 T C -1.261 173.437 174.700 -0.002 0.000 0.995 27 T CA -0.767 61.333 62.100 -0.001 0.000 0.970 27 T CB 1.435 70.303 68.868 -0.000 0.000 0.976 27 T HN 0.218 nan 8.240 nan 0.000 0.441 28 V N 6.204 126.116 119.914 -0.002 0.000 2.364 28 V HA 0.527 4.647 4.120 -0.001 0.000 0.272 28 V C -0.198 175.894 176.094 -0.003 0.000 1.036 28 V CA -0.472 61.826 62.300 -0.003 0.000 0.880 28 V CB 0.292 32.112 31.823 -0.004 0.000 0.991 28 V HN 0.911 nan 8.190 nan 0.000 0.460 29 K N 4.524 124.922 120.400 -0.005 0.000 2.276 29 K HA 0.317 4.636 4.320 -0.001 0.000 0.285 29 K C -0.091 176.504 176.600 -0.008 0.000 1.062 29 K CA -0.095 56.189 56.287 -0.005 0.000 0.918 29 K CB 1.365 33.861 32.500 -0.008 0.000 1.055 29 K HN 0.701 nan 8.250 nan 0.000 0.477 30 T N 4.336 118.886 114.554 -0.007 0.000 2.749 30 T HA 0.337 4.686 4.350 -0.001 0.000 0.287 30 T C -0.087 174.602 174.700 -0.020 0.000 0.970 30 T CA -0.701 61.392 62.100 -0.013 0.000 0.980 30 T CB 0.210 69.071 68.868 -0.012 0.000 0.924 30 T HN 0.344 nan 8.240 nan 0.000 0.456 31 L N 4.549 125.752 121.223 -0.033 0.000 2.395 31 L HA 0.454 4.793 4.340 -0.001 0.000 0.269 31 L C 0.260 177.081 176.870 -0.082 0.000 1.133 31 L CA -1.065 53.744 54.840 -0.051 0.000 0.812 31 L CB 0.719 42.738 42.059 -0.066 0.000 1.125 31 L HN 0.471 nan 8.230 nan 0.000 0.452 32 L N 5.168 126.324 121.223 -0.112 0.000 2.361 32 L HA 0.353 4.692 4.340 -0.001 0.000 0.278 32 L C -2.280 174.438 176.870 -0.253 0.000 1.113 32 L CA -1.201 53.523 54.840 -0.195 0.000 0.849 32 L CB 0.380 42.258 42.059 -0.303 0.000 1.155 32 L HN 0.262 nan 8.230 nan 0.000 0.452 33 P HA 0.072 nan 4.420 nan 0.000 0.271 33 P C -1.302 175.868 177.300 -0.216 0.000 1.218 33 P CA 0.031 63.028 63.100 -0.171 0.000 0.780 33 P CB 0.142 31.802 31.700 -0.067 0.000 0.901 34 Y N 0.371 120.646 120.300 -0.042 0.000 2.805 34 Y HA 0.101 4.650 4.550 -0.001 0.000 0.337 34 Y C 2.149 178.041 175.900 -0.013 0.000 1.252 34 Y CA 1.108 59.188 58.100 -0.033 0.000 1.515 34 Y CB -0.394 38.054 38.460 -0.021 0.000 1.305 34 Y HN 0.513 nan 8.280 nan 0.000 0.600 35 G N 0.887 109.787 108.800 0.166 0.000 2.494 35 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.216 35 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.216 35 G C -0.046 174.951 174.900 0.162 0.000 1.140 35 G CA 0.159 45.339 45.100 0.133 0.000 0.801 35 G HN 0.456 nan 8.290 nan 0.000 0.536 36 S N -0.284 115.546 115.700 0.217 0.000 2.707 36 S HA 0.593 5.063 4.470 -0.001 0.000 0.312 36 S C -0.929 173.742 174.600 0.119 0.000 1.116 36 S CA -0.443 57.865 58.200 0.181 0.000 1.078 36 S CB 2.248 65.618 63.200 0.283 0.000 0.997 36 S HN 0.031 nan 8.310 nan 0.000 0.477 37 V N 4.765 124.731 119.914 0.086 0.000 2.656 37 V HA 0.595 4.715 4.120 -0.001 0.000 0.307 37 V C -0.816 175.303 176.094 0.042 0.000 1.051 37 V CA -0.718 61.608 62.300 0.044 0.000 0.893 37 V CB 1.880 33.737 31.823 0.056 0.000 0.999 37 V HN 0.708 nan 8.190 nan 0.000 0.426 38 I N 3.738 124.322 120.570 0.024 0.000 2.509 38 I HA 0.488 4.657 4.170 -0.001 0.000 0.293 38 I C -0.651 175.475 176.117 0.016 0.000 1.020 38 I CA -0.619 60.706 61.300 0.043 0.000 1.088 38 I CB 2.410 40.454 38.000 0.073 0.000 1.267 38 I HN 0.598 nan 8.210 nan 0.000 0.430 39 N N 5.726 124.432 118.700 0.009 0.000 2.444 39 N HA 0.205 4.945 4.740 -0.001 0.000 0.262 39 N C -1.113 174.333 175.510 -0.107 0.000 0.974 39 N CA -0.367 52.624 53.050 -0.098 0.000 0.933 39 N CB 1.904 40.310 38.487 -0.135 0.000 1.137 39 N HN 0.478 nan 8.380 nan 0.000 0.498 40 Y N 2.714 122.857 120.300 -0.262 0.000 2.353 40 Y HA 0.276 4.825 4.550 -0.001 0.000 0.340 40 Y C -0.977 174.654 175.900 -0.449 0.000 0.972 40 Y CA -0.725 57.241 58.100 -0.223 0.000 1.157 40 Y CB 0.341 38.742 38.460 -0.099 0.000 1.157 40 Y HN 0.389 nan 8.280 nan 0.000 0.495 41 Y N 4.927 124.754 120.300 -0.788 0.000 2.367 41 Y HA 0.548 5.097 4.550 -0.001 0.000 0.342 41 Y C 0.704 175.931 175.900 -1.123 0.000 0.979 41 Y CA -0.179 57.308 58.100 -1.023 0.000 1.161 41 Y CB 1.238 38.829 38.460 -1.449 0.000 1.155 41 Y HN 0.766 nan 8.280 nan 0.000 0.503 42 G N 1.919 110.127 108.800 -0.986 0.000 2.685 42 G HA2 0.516 4.475 3.960 -0.001 0.000 0.298 42 G HA3 0.516 4.475 3.960 -0.001 0.000 0.298 42 G C -2.427 172.348 174.900 -0.208 0.000 1.277 42 G CA -0.810 43.861 45.100 -0.715 0.000 0.986 42 G HN 0.431 nan 8.290 nan 0.000 0.487 43 Y N 0.228 120.590 120.300 0.102 0.000 2.362 43 Y HA 0.480 5.030 4.550 -0.001 0.000 0.326 43 Y C -1.050 175.026 175.900 0.293 0.000 1.083 43 Y CA -0.812 57.435 58.100 0.246 0.000 1.073 43 Y CB 1.893 40.439 38.460 0.143 0.000 1.211 43 Y HN 0.418 nan 8.280 nan 0.000 0.433 44 V N 7.211 127.015 119.914 -0.183 0.000 2.385 44 V HA 0.287 4.406 4.120 -0.001 0.000 0.269 44 V C -0.148 175.635 176.094 -0.517 0.000 1.043 44 V CA -0.810 61.338 62.300 -0.253 0.000 0.906 44 V CB 0.814 32.413 31.823 -0.373 0.000 0.995 44 V HN 0.666 nan 8.190 nan 0.000 0.467 45 K N 5.649 125.931 120.400 -0.197 0.000 2.355 45 K HA 0.256 4.575 4.320 -0.001 0.000 0.270 45 K C -2.457 174.079 176.600 -0.106 0.000 1.003 45 K CA -1.438 54.814 56.287 -0.057 0.000 0.957 45 K CB 0.159 32.731 32.500 0.121 0.000 0.939 45 K HN 0.368 nan 8.250 nan 0.000 0.482 46 P HA -0.078 nan 4.420 nan 0.000 0.262 46 P C 0.481 177.770 177.300 -0.018 0.000 1.182 46 P CA 0.843 63.912 63.100 -0.050 0.000 0.761 46 P CB 0.362 32.066 31.700 0.007 0.000 0.795 47 G N 1.875 110.659 108.800 -0.026 0.000 2.153 47 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 47 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 47 G C 0.204 175.107 174.900 0.005 0.000 0.994 47 G CA 0.037 45.133 45.100 -0.007 0.000 0.698 47 G HN 0.693 nan 8.290 nan 0.000 0.521 48 Q N 0.462 120.267 119.800 0.007 0.000 2.297 48 Q HA 0.602 4.941 4.340 -0.001 0.000 0.267 48 Q C 0.866 176.911 176.000 0.076 0.000 1.006 48 Q CA 0.073 55.904 55.803 0.046 0.000 0.896 48 Q CB 0.533 29.301 28.738 0.049 0.000 1.186 48 Q HN 1.057 nan 8.270 nan 0.000 0.392 49 A N 6.574 129.411 122.820 0.029 0.000 2.540 49 A HA 0.240 4.560 4.320 -0.001 0.000 0.239 49 A C -2.091 175.426 177.584 -0.112 0.000 1.061 49 A CA -0.995 51.017 52.037 -0.041 0.000 0.758 49 A CB -0.315 18.651 19.000 -0.057 0.000 0.991 49 A HN 0.701 nan 8.150 nan 0.000 0.502 50 P HA 0.095 nan 4.420 nan 0.000 0.271 50 P C -0.268 176.604 177.300 -0.713 0.000 1.218 50 P CA -0.209 62.367 63.100 -0.873 0.000 0.780 50 P CB 0.695 31.931 31.700 -0.773 0.000 0.901 51 D N 0.533 120.359 120.400 -0.955 0.000 2.224 51 D HA 0.043 4.682 4.640 -0.001 0.000 0.205 51 D C 1.247 177.062 176.300 -0.808 0.000 0.965 51 D CA 1.344 54.872 54.000 -0.787 0.000 0.852 51 D CB 0.112 40.294 40.800 -1.030 0.000 0.947 51 D HN 0.607 nan 8.370 nan 0.000 0.494 52 G N -0.879 107.396 108.800 -0.875 0.000 2.606 52 G HA2 0.547 4.506 3.960 -0.001 0.000 0.300 52 G HA3 0.547 4.506 3.960 -0.001 0.000 0.300 52 G C -1.750 172.885 174.900 -0.441 0.000 1.360 52 G CA -0.752 44.047 45.100 -0.501 0.000 0.783 52 G HN 0.012 nan 8.290 nan 0.000 0.484 53 L N 0.131 121.189 121.223 -0.275 0.000 2.346 53 L HA 0.750 5.090 4.340 -0.001 0.000 0.276 53 L C -0.535 176.183 176.870 -0.254 0.000 1.006 53 L CA -1.114 53.560 54.840 -0.276 0.000 0.817 53 L CB 2.033 43.969 42.059 -0.206 0.000 1.272 53 L HN 0.270 nan 8.230 nan 0.000 0.421 54 V N 1.268 120.971 119.914 -0.352 0.000 2.735 54 V HA 0.259 4.378 4.120 -0.001 0.000 0.310 54 V C -0.167 175.671 176.094 -0.426 0.000 1.061 54 V CA -0.262 61.792 62.300 -0.411 0.000 0.913 54 V CB 1.813 33.238 31.823 -0.664 0.000 1.005 54 V HN 0.932 nan 8.190 nan 0.000 0.428 55 D N 3.346 123.580 120.400 -0.277 0.000 2.723 55 D HA -0.147 4.492 4.640 -0.001 0.000 0.236 55 D C 1.101 177.338 176.300 -0.105 0.000 1.138 55 D CA 2.070 55.985 54.000 -0.141 0.000 0.676 55 D CB -1.061 39.596 40.800 -0.240 0.000 1.069 55 D HN 1.512 nan 8.370 nan 0.000 0.430 56 G N 0.687 109.426 108.800 -0.102 0.000 2.640 56 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.226 56 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.226 56 G C 0.690 175.527 174.900 -0.104 0.000 1.222 56 G CA 0.795 45.849 45.100 -0.077 0.000 0.729 56 G HN 1.266 nan 8.290 nan 0.000 0.516 57 N N -0.181 118.439 118.700 -0.133 0.000 1.997 57 N HA 0.110 4.849 4.740 -0.001 0.000 0.225 57 N C -0.069 175.326 175.510 -0.191 0.000 1.383 57 N CA 0.162 53.128 53.050 -0.140 0.000 0.770 57 N CB 0.107 38.539 38.487 -0.092 0.000 1.178 57 N HN 0.501 nan 8.380 nan 0.000 0.515 58 K N 1.575 121.816 120.400 -0.265 0.000 2.339 58 K HA 0.173 4.493 4.320 -0.001 0.000 0.286 58 K C -0.211 176.157 176.600 -0.388 0.000 1.050 58 K CA -0.090 55.991 56.287 -0.343 0.000 0.956 58 K CB 1.289 33.489 32.500 -0.501 0.000 0.990 58 K HN 0.081 nan 8.250 nan 0.000 0.475 59 K N 2.069 122.256 120.400 -0.355 0.000 2.378 59 K HA 0.115 4.434 4.320 -0.001 0.000 0.288 59 K C -0.357 175.899 176.600 -0.573 0.000 1.057 59 K CA -0.234 55.794 56.287 -0.432 0.000 0.971 59 K CB 0.840 33.159 32.500 -0.302 0.000 0.975 59 K HN 0.555 nan 8.250 nan 0.000 0.475 60 A N 3.949 126.316 122.820 -0.755 0.000 2.340 60 A HA 0.582 4.901 4.320 -0.001 0.000 0.331 60 A C -1.381 175.453 177.584 -1.250 0.000 1.140 60 A CA -0.622 50.931 52.037 -0.805 0.000 0.801 60 A CB 0.521 19.172 19.000 -0.581 0.000 1.234 60 A HN 0.625 nan 8.150 nan 0.000 0.469 61 Y N 0.222 119.920 120.300 -1.003 0.000 2.429 61 Y HA 0.568 5.117 4.550 -0.001 0.000 0.342 61 Y C -0.881 174.604 175.900 -0.692 0.000 1.004 61 Y CA -0.328 57.151 58.100 -1.034 0.000 1.075 61 Y CB 1.728 39.412 38.460 -1.294 0.000 1.214 61 Y HN 0.587 nan 8.280 nan 0.000 0.455 62 Y N 2.677 122.836 120.300 -0.236 0.000 2.360 62 Y HA 0.556 5.105 4.550 -0.002 0.000 0.337 62 Y C -0.806 175.020 175.900 -0.123 0.000 1.039 62 Y CA -1.712 56.246 58.100 -0.236 0.000 1.109 62 Y CB 1.142 39.385 38.460 -0.361 0.000 1.201 62 Y HN 0.308 nan 8.280 nan 0.000 0.458 63 L N 3.685 124.895 121.223 -0.023 0.000 2.365 63 L HA 0.470 4.809 4.340 -0.001 0.000 0.273 63 L C -1.187 175.507 176.870 -0.292 0.000 1.000 63 L CA -1.703 53.087 54.840 -0.083 0.000 0.819 63 L CB 1.232 43.278 42.059 -0.023 0.000 1.284 63 L HN 0.486 nan 8.230 nan 0.000 0.418 64 Y N 1.994 122.333 120.300 0.066 0.000 2.360 64 Y HA 0.681 5.230 4.550 -0.002 0.000 0.337 64 Y C 0.064 176.027 175.900 0.104 0.000 1.039 64 Y CA -0.868 57.286 58.100 0.090 0.000 1.109 64 Y CB 1.962 40.487 38.460 0.108 0.000 1.201 64 Y HN 0.190 nan 8.280 nan 0.000 0.458 65 V N 3.067 123.151 119.914 0.283 0.000 2.487 65 V HA 0.204 4.324 4.120 -0.001 0.000 0.298 65 V C -1.038 175.278 176.094 0.370 0.000 1.028 65 V CA -1.228 61.219 62.300 0.245 0.000 0.860 65 V CB 1.854 33.745 31.823 0.115 0.000 0.991 65 V HN 0.839 nan 8.190 nan 0.000 0.427 66 W N 6.752 128.141 121.300 0.148 0.000 2.314 66 W HA 0.621 5.280 4.660 -0.002 0.000 0.310 66 W C -1.360 175.242 176.519 0.139 0.000 1.075 66 W CA -0.754 56.681 57.345 0.150 0.000 1.253 66 W CB 1.316 30.844 29.460 0.113 0.000 1.238 66 W HN 0.464 nan 8.180 nan 0.000 0.440 67 I N 9.646 129.978 120.570 -0.397 0.000 2.328 67 I HA 0.155 4.324 4.170 -0.001 0.000 0.287 67 I C -1.592 174.167 176.117 -0.598 0.000 1.012 67 I CA -2.018 59.082 61.300 -0.333 0.000 1.195 67 I CB 1.761 39.628 38.000 -0.222 0.000 1.350 67 I HN 0.225 nan 8.210 nan 0.000 0.464 68 P HA 0.156 nan 4.420 nan 0.000 0.245 68 P C -0.034 177.252 177.300 -0.024 0.000 1.203 68 P CA 0.341 63.334 63.100 -0.178 0.000 0.792 68 P CB 0.617 32.400 31.700 0.138 0.000 0.997 69 A N -0.909 121.934 122.820 0.038 0.000 2.593 69 A HA 0.566 4.885 4.320 -0.001 0.000 0.290 69 A C -0.541 177.107 177.584 0.106 0.000 1.126 69 A CA -0.683 51.422 52.037 0.113 0.000 0.695 69 A CB 0.859 19.982 19.000 0.205 0.000 1.290 69 A HN -0.110 nan 8.150 nan 0.000 0.414 70 V N -0.041 119.930 119.914 0.096 0.000 2.872 70 V HA 0.566 4.686 4.120 -0.001 0.000 0.307 70 V C 0.172 176.278 176.094 0.019 0.000 1.072 70 V CA 0.387 62.714 62.300 0.046 0.000 1.148 70 V CB -0.284 31.569 31.823 0.050 0.000 0.954 70 V HN 1.187 nan 8.190 nan 0.000 0.490 71 I N 0.703 121.211 120.570 -0.103 0.000 2.994 71 I HA 0.843 5.012 4.170 -0.001 0.000 0.306 71 I C 0.749 176.787 176.117 -0.131 0.000 1.195 71 I CA -0.743 60.395 61.300 -0.270 0.000 1.001 71 I CB 1.861 39.565 38.000 -0.494 0.000 1.244 71 I HN 0.670 nan 8.210 nan 0.000 0.437 72 A N 2.189 124.943 122.820 -0.109 0.000 2.021 72 A HA 0.210 4.529 4.320 -0.001 0.000 0.216 72 A C 0.701 178.330 177.584 0.075 0.000 1.163 72 A CA 1.096 53.138 52.037 0.007 0.000 0.676 72 A CB -0.107 18.898 19.000 0.008 0.000 0.818 72 A HN 0.878 nan 8.150 nan 0.000 0.453 73 E N -1.698 118.517 120.200 0.026 0.000 2.388 73 E HA 0.478 4.827 4.350 -0.001 0.000 0.282 73 E C -1.617 174.982 176.600 -0.003 0.000 1.026 73 E CA -0.510 55.951 56.400 0.101 0.000 0.820 73 E CB 1.019 30.914 29.700 0.326 0.000 1.226 73 E HN 0.273 nan 8.360 nan 0.000 0.432 74 M N 2.924 122.466 119.600 -0.097 0.000 2.393 74 M HA 0.686 5.166 4.480 -0.001 0.000 0.316 74 M C -1.048 175.077 176.300 -0.292 0.000 1.087 74 M CA -0.448 54.678 55.300 -0.290 0.000 0.937 74 M CB 1.751 34.128 32.600 -0.372 0.000 1.668 74 M HN 0.576 nan 8.290 nan 0.000 0.438 75 G N 3.018 111.430 108.800 -0.647 0.000 2.452 75 G HA2 0.664 4.623 3.960 -0.001 0.000 0.324 75 G HA3 0.664 4.623 3.960 -0.001 0.000 0.324 75 G C -1.741 172.963 174.900 -0.327 0.000 1.214 75 G CA -0.509 44.353 45.100 -0.398 0.000 0.947 75 G HN 0.601 nan 8.290 nan 0.000 0.478 76 V N 1.920 121.738 119.914 -0.160 0.000 2.444 76 V HA 0.587 4.707 4.120 -0.001 0.000 0.294 76 V C 0.053 176.108 176.094 -0.066 0.000 1.022 76 V CA -0.906 61.322 62.300 -0.122 0.000 0.850 76 V CB 1.492 33.254 31.823 -0.101 0.000 0.992 76 V HN 0.835 nan 8.190 nan 0.000 0.426 77 R N 4.405 124.870 120.500 -0.059 0.000 2.494 77 R HA 0.777 5.117 4.340 -0.001 0.000 0.305 77 R C -1.074 175.199 176.300 -0.044 0.000 0.959 77 R CA -0.814 55.268 56.100 -0.030 0.000 0.864 77 R CB 1.784 32.079 30.300 -0.009 0.000 1.159 77 R HN 0.689 nan 8.270 nan 0.000 0.446 78 M N 5.802 125.383 119.600 -0.031 0.000 2.167 78 M HA 0.460 4.940 4.480 -0.001 0.000 0.333 78 M C -1.717 174.564 176.300 -0.032 0.000 1.030 78 M CA -0.335 54.941 55.300 -0.039 0.000 0.963 78 M CB 1.186 33.763 32.600 -0.038 0.000 1.589 78 M HN 0.594 nan 8.290 nan 0.000 0.431 79 I N 4.018 124.565 120.570 -0.038 0.000 2.465 79 I HA 0.697 4.866 4.170 -0.001 0.000 0.291 79 I C -0.835 175.220 176.117 -0.102 0.000 1.014 79 I CA -0.416 60.846 61.300 -0.064 0.000 1.093 79 I CB 2.188 40.167 38.000 -0.034 0.000 1.267 79 I HN 0.898 nan 8.210 nan 0.000 0.431 80 S N 6.444 122.001 115.700 -0.239 0.000 2.537 80 S HA 0.663 5.132 4.470 -0.001 0.000 0.271 80 S C -2.929 171.518 174.600 -0.255 0.000 1.148 80 S CA -1.017 56.995 58.200 -0.313 0.000 0.868 80 S CB 2.060 64.704 63.200 -0.928 0.000 1.115 80 S HN 0.344 nan 8.310 nan 0.000 0.461 81 P HA 0.378 nan 4.420 nan 0.000 0.289 81 P C 0.770 178.120 177.300 0.083 0.000 1.299 81 P CA -0.088 63.032 63.100 0.034 0.000 0.766 81 P CB 0.407 32.159 31.700 0.087 0.000 1.226 82 T N -5.644 109.018 114.554 0.181 0.000 3.000 82 T HA 0.396 4.746 4.350 -0.001 0.000 0.248 82 T C 1.030 175.842 174.700 0.186 0.000 1.034 82 T CA 0.629 62.864 62.100 0.225 0.000 1.060 82 T CB -0.923 68.195 68.868 0.417 0.000 0.983 82 T HN 0.826 nan 8.240 nan 0.000 0.482 83 G N 1.464 110.354 108.800 0.149 0.000 2.697 83 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.240 83 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.240 83 G C -0.676 174.280 174.900 0.094 0.000 1.346 83 G CA -0.379 44.774 45.100 0.088 0.000 0.887 83 G HN 0.661 nan 8.290 nan 0.000 0.569 84 E N -0.241 119.979 120.200 0.032 0.000 2.373 84 E HA 0.389 4.738 4.350 -0.001 0.000 0.267 84 E C 1.541 178.165 176.600 0.039 0.000 1.032 84 E CA 0.434 56.842 56.400 0.013 0.000 0.889 84 E CB 0.703 30.388 29.700 -0.024 0.000 0.984 84 E HN 0.644 nan 8.360 nan 0.000 0.425 85 I N -0.784 119.801 120.570 0.025 0.000 4.323 85 I HA 0.338 4.507 4.170 -0.001 0.000 0.328 85 I C 1.024 177.097 176.117 -0.072 0.000 1.310 85 I CA 0.178 61.441 61.300 -0.062 0.000 1.186 85 I CB 0.327 38.159 38.000 -0.280 0.000 1.130 85 I HN 0.738 nan 8.210 nan 0.000 0.411 86 G N 2.537 111.308 108.800 -0.049 0.000 2.531 86 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.274 86 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.274 86 G C -0.231 174.629 174.900 -0.066 0.000 1.159 86 G CA 0.568 45.640 45.100 -0.047 0.000 0.969 86 G HN 0.598 nan 8.290 nan 0.000 0.554 87 E N 2.906 123.072 120.200 -0.057 0.000 2.129 87 E HA 0.572 4.921 4.350 -0.001 0.000 0.283 87 E C -1.876 174.680 176.600 -0.074 0.000 1.080 87 E CA -1.307 55.061 56.400 -0.055 0.000 0.867 87 E CB 0.562 30.241 29.700 -0.033 0.000 1.056 87 E HN 0.438 nan 8.360 nan 0.000 0.404 88 P HA 0.237 nan 4.420 nan 0.000 0.271 88 P C -0.090 177.186 177.300 -0.040 0.000 1.216 88 P CA -0.351 62.690 63.100 -0.099 0.000 0.776 88 P CB 1.277 32.911 31.700 -0.110 0.000 0.881 89 G N 1.093 109.884 108.800 -0.015 0.000 2.557 89 G HA2 0.194 4.154 3.960 -0.001 0.000 0.292 89 G HA3 0.194 4.154 3.960 -0.001 0.000 0.292 89 G C 0.157 175.068 174.900 0.019 0.000 1.237 89 G CA -0.626 44.478 45.100 0.007 0.000 0.978 89 G HN 0.462 nan 8.290 nan 0.000 0.498 90 D N -0.969 119.446 120.400 0.025 0.000 2.348 90 D HA 0.016 4.656 4.640 -0.001 0.000 0.216 90 D C 1.944 178.272 176.300 0.046 0.000 0.970 90 D CA 0.870 54.890 54.000 0.034 0.000 0.889 90 D CB -0.056 40.763 40.800 0.031 0.000 0.912 90 D HN 0.431 nan 8.370 nan 0.000 0.524 91 G N -0.492 108.338 108.800 0.049 0.000 2.985 91 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.209 91 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.209 91 G C -0.138 174.806 174.900 0.072 0.000 1.165 91 G CA -0.248 44.888 45.100 0.060 0.000 0.776 91 G HN 0.069 nan 8.290 nan 0.000 0.541 92 D N 0.095 120.539 120.400 0.073 0.000 2.192 92 D HA 0.484 5.123 4.640 -0.001 0.000 0.246 92 D C -1.002 175.336 176.300 0.063 0.000 1.042 92 D CA -0.379 53.682 54.000 0.102 0.000 0.847 92 D CB 2.742 43.603 40.800 0.101 0.000 1.186 92 D HN -0.140 nan 8.370 nan 0.000 0.461 93 L N 2.128 123.385 121.223 0.056 0.000 2.356 93 L HA 0.413 4.752 4.340 -0.001 0.000 0.277 93 L C -1.067 175.687 176.870 -0.193 0.000 0.996 93 L CA -0.867 53.967 54.840 -0.009 0.000 0.822 93 L CB 1.903 44.021 42.059 0.099 0.000 1.256 93 L HN 0.126 nan 8.230 nan 0.000 0.413 94 V N 3.625 123.413 119.914 -0.211 0.000 2.407 94 V HA 0.527 4.646 4.120 -0.001 0.000 0.291 94 V C 0.233 176.191 176.094 -0.226 0.000 1.018 94 V CA -0.654 61.453 62.300 -0.321 0.000 0.842 94 V CB 1.687 33.370 31.823 -0.235 0.000 0.996 94 V HN 0.890 nan 8.190 nan 0.000 0.426 95 S N 2.466 117.971 115.700 -0.324 0.000 2.614 95 S HA 0.182 4.651 4.470 -0.001 0.000 0.265 95 S C 0.739 175.382 174.600 0.071 0.000 1.303 95 S CA -0.383 57.745 58.200 -0.120 0.000 1.000 95 S CB 0.949 64.069 63.200 -0.134 0.000 0.935 95 S HN 0.660 nan 8.310 nan 0.000 0.551 96 D N 1.356 121.834 120.400 0.130 0.000 2.144 96 D HA -0.048 4.592 4.640 -0.001 0.000 0.199 96 D C 2.193 178.560 176.300 0.112 0.000 0.984 96 D CA 1.712 55.782 54.000 0.117 0.000 0.834 96 D CB -0.856 40.019 40.800 0.124 0.000 0.955 96 D HN 0.711 nan 8.370 nan 0.000 0.465 97 A N 0.362 123.281 122.820 0.164 0.000 1.933 97 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 97 A C 2.072 179.722 177.584 0.109 0.000 1.175 97 A CA 0.859 53.007 52.037 0.185 0.000 0.628 97 A CB -0.893 18.298 19.000 0.318 0.000 0.814 97 A HN 0.231 nan 8.150 nan 0.000 0.444 98 F N 0.647 120.598 119.950 0.001 0.000 2.084 98 F HA -0.117 4.409 4.527 -0.001 0.000 0.296 98 F C 2.201 177.916 175.800 -0.141 0.000 1.111 98 F CA 2.111 60.067 58.000 -0.074 0.000 1.224 98 F CB -0.144 38.794 39.000 -0.103 0.000 0.991 98 F HN 0.094 nan 8.300 nan 0.000 0.471 99 K N 0.028 120.489 120.400 0.100 0.000 2.103 99 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 99 K C 2.113 178.636 176.600 -0.129 0.000 1.048 99 K CA 1.288 57.572 56.287 -0.005 0.000 0.930 99 K CB -0.489 32.036 32.500 0.041 0.000 0.716 99 K HN 0.362 nan 8.250 nan 0.000 0.444 100 A N 1.215 123.956 122.820 -0.132 0.000 2.119 100 A HA 0.175 4.495 4.320 -0.001 0.000 0.216 100 A C 1.045 178.472 177.584 -0.262 0.000 1.152 100 A CA 0.481 52.430 52.037 -0.147 0.000 0.708 100 A CB -0.167 18.786 19.000 -0.079 0.000 0.805 100 A HN 0.287 nan 8.150 nan 0.000 0.460 101 A N 0.786 123.330 122.820 -0.461 0.000 2.462 101 A HA 0.473 4.792 4.320 -0.001 0.000 0.243 101 A C 0.915 178.247 177.584 -0.421 0.000 1.076 101 A CA 0.390 52.044 52.037 -0.639 0.000 0.773 101 A CB -0.348 17.931 19.000 -1.202 0.000 1.010 101 A HN 0.730 nan 8.150 nan 0.000 0.493 102 T N 0.487 114.860 114.554 -0.302 0.000 2.868 102 T HA 0.378 4.727 4.350 -0.001 0.000 0.292 102 T C -1.926 172.660 174.700 -0.190 0.000 1.028 102 T CA -1.211 60.772 62.100 -0.196 0.000 1.059 102 T CB 0.694 69.492 68.868 -0.116 0.000 0.991 102 T HN 0.337 nan 8.240 nan 0.000 0.531 103 P HA -0.118 nan 4.420 nan 0.000 0.215 103 P C 1.524 178.784 177.300 -0.067 0.000 1.157 103 P CA 1.229 64.261 63.100 -0.112 0.000 0.868 103 P CB 0.018 31.672 31.700 -0.077 0.000 0.788 104 E N 0.373 120.546 120.200 -0.044 0.000 2.097 104 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 104 E C 1.757 178.368 176.600 0.019 0.000 1.000 104 E CA 1.383 57.777 56.400 -0.010 0.000 0.804 104 E CB -0.346 29.352 29.700 -0.004 0.000 0.740 104 E HN 0.274 nan 8.360 nan 0.000 0.454 105 E N 0.096 120.296 120.200 0.001 0.000 2.106 105 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 105 E C 1.886 178.581 176.600 0.159 0.000 0.984 105 E CA 0.975 57.425 56.400 0.084 0.000 0.806 105 E CB 0.110 29.795 29.700 -0.025 0.000 0.750 105 E HN 0.206 nan 8.360 nan 0.000 0.458 106 K N -0.120 120.286 120.400 0.009 0.000 2.486 106 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 106 K C 1.321 177.978 176.600 0.095 0.000 1.033 106 K CA 0.456 56.763 56.287 0.034 0.000 1.004 106 K CB 0.424 32.815 32.500 -0.182 0.000 0.798 106 K HN -0.091 nan 8.250 nan 0.000 0.495 107 S N 0.238 115.978 115.700 0.067 0.000 2.559 107 S HA 0.141 4.611 4.470 -0.001 0.000 0.226 107 S C 0.058 174.675 174.600 0.029 0.000 1.000 107 S CA -0.406 57.821 58.200 0.045 0.000 0.948 107 S CB 0.210 63.420 63.200 0.018 0.000 0.870 107 S HN 0.128 nan 8.310 nan 0.000 0.497 108 M N 4.381 124.007 119.600 0.044 0.000 2.120 108 M HA 0.374 4.853 4.480 -0.001 0.000 0.354 108 M C -2.824 173.354 176.300 -0.204 0.000 1.287 108 M CA -2.745 52.513 55.300 -0.071 0.000 1.103 108 M CB 0.372 32.950 32.600 -0.036 0.000 1.623 108 M HN -0.153 nan 8.290 nan 0.000 0.471 109 P HA 0.259 nan 4.420 nan 0.000 0.277 109 P C -0.684 176.393 177.300 -0.372 0.000 1.240 109 P CA 0.054 63.045 63.100 -0.181 0.000 0.798 109 P CB 0.931 32.582 31.700 -0.081 0.000 0.979 110 H N -0.274 118.895 119.070 0.165 0.000 3.207 110 H HA 0.163 4.718 4.556 -0.001 0.000 0.237 110 H C -0.019 175.564 175.328 0.424 0.000 0.959 110 H CA 0.427 56.642 56.048 0.278 0.000 1.091 110 H CB 0.578 30.546 29.762 0.344 0.000 1.447 110 H HN 0.589 nan 8.280 nan 0.000 0.477 111 W N 0.381 121.836 121.300 0.259 0.000 3.075 111 W HA 0.405 5.064 4.660 -0.001 0.000 0.334 111 W C -0.777 175.938 176.519 0.325 0.000 1.243 111 W CA -1.247 56.257 57.345 0.266 0.000 1.170 111 W CB 0.148 29.721 29.460 0.188 0.000 1.452 111 W HN -0.086 nan 8.180 nan 0.000 0.572 112 F N -0.473 119.593 119.950 0.193 0.000 2.925 112 F HA 0.377 4.903 4.527 -0.001 0.000 0.359 112 F C -0.552 175.315 175.800 0.113 0.000 1.038 112 F CA -0.208 57.799 58.000 0.011 0.000 1.130 112 F CB 0.495 39.523 39.000 0.047 0.000 1.093 112 F HN 0.184 nan 8.300 nan 0.000 0.561 113 D N 1.781 121.916 120.400 -0.442 0.000 2.549 113 D HA 0.321 4.960 4.640 -0.001 0.000 0.251 113 D C -1.111 175.323 176.300 0.224 0.000 1.153 113 D CA -0.033 53.761 54.000 -0.343 0.000 0.861 113 D CB 2.073 42.524 40.800 -0.582 0.000 1.207 113 D HN 0.069 nan 8.370 nan 0.000 0.543 114 T N 4.053 118.754 114.554 0.244 0.000 2.767 114 T HA 0.177 4.526 4.350 -0.001 0.000 0.284 114 T C -0.496 174.351 174.700 0.244 0.000 0.973 114 T CA -0.704 61.590 62.100 0.323 0.000 0.996 114 T CB 0.704 69.798 68.868 0.376 0.000 0.927 114 T HN 0.307 nan 8.240 nan 0.000 0.456 115 W N 6.114 127.384 121.300 -0.050 0.000 2.358 115 W HA 0.517 5.176 4.660 -0.002 0.000 0.307 115 W C -1.506 174.981 176.519 -0.053 0.000 1.203 115 W CA -1.796 55.484 57.345 -0.108 0.000 1.279 115 W CB -0.312 28.975 29.460 -0.289 0.000 1.264 115 W HN 0.525 nan 8.180 nan 0.000 0.474 116 I N 7.837 128.622 120.570 0.359 0.000 2.433 116 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 116 I C 0.308 176.542 176.117 0.196 0.000 1.001 116 I CA -1.007 60.432 61.300 0.233 0.000 1.119 116 I CB 1.728 39.791 38.000 0.106 0.000 1.289 116 I HN 0.171 nan 8.210 nan 0.000 0.438 117 R N 4.874 125.439 120.500 0.109 0.000 2.599 117 R HA 0.708 5.047 4.340 -0.001 0.000 0.295 117 R C -1.427 174.810 176.300 -0.104 0.000 0.963 117 R CA -0.863 55.211 56.100 -0.043 0.000 0.883 117 R CB 2.817 33.085 30.300 -0.054 0.000 1.171 117 R HN 0.309 nan 8.270 nan 0.000 0.450 118 V N 2.792 122.595 119.914 -0.185 0.000 2.409 118 V HA 0.354 4.473 4.120 -0.001 0.000 0.291 118 V C -0.427 175.594 176.094 -0.121 0.000 1.020 118 V CA -0.713 61.520 62.300 -0.111 0.000 0.848 118 V CB 1.810 33.593 31.823 -0.067 0.000 0.990 118 V HN 0.735 nan 8.190 nan 0.000 0.430 119 E N 3.301 123.475 120.200 -0.043 0.000 2.224 119 E HA 0.477 4.826 4.350 -0.001 0.000 0.265 119 E C -0.651 175.946 176.600 -0.006 0.000 0.878 119 E CA -0.869 55.526 56.400 -0.007 0.000 0.759 119 E CB 2.746 32.432 29.700 -0.023 0.000 1.164 119 E HN 0.550 nan 8.360 nan 0.000 0.414 120 R N 3.332 123.796 120.500 -0.060 0.000 2.490 120 R HA 0.240 4.579 4.340 -0.001 0.000 0.280 120 R C -0.205 175.976 176.300 -0.199 0.000 1.077 120 R CA -0.003 55.888 56.100 -0.348 0.000 1.065 120 R CB 0.523 30.568 30.300 -0.425 0.000 1.003 120 R HN 0.448 nan 8.270 nan 0.000 0.470 121 M N 1.246 120.723 119.600 -0.204 0.000 2.753 121 M HA 0.242 4.721 4.480 -0.001 0.000 0.299 121 M C 0.064 176.325 176.300 -0.065 0.000 1.219 121 M CA -0.667 54.587 55.300 -0.077 0.000 0.900 121 M CB 1.881 34.481 32.600 -0.000 0.000 1.628 121 M HN 0.528 nan 8.290 nan 0.000 0.502 122 S N 0.877 116.564 115.700 -0.021 0.000 3.965 122 S HA 0.590 5.059 4.470 -0.001 0.000 0.195 122 S C -0.086 174.530 174.600 0.026 0.000 1.449 122 S CA -0.751 57.445 58.200 -0.006 0.000 0.965 122 S CB -0.821 62.376 63.200 -0.005 0.000 1.459 122 S HN 0.637 nan 8.310 nan 0.000 0.476 123 A N 1.554 124.415 122.820 0.068 0.000 2.343 123 A HA 0.755 5.074 4.320 -0.001 0.000 0.308 123 A C 0.468 178.185 177.584 0.221 0.000 1.092 123 A CA -0.811 51.308 52.037 0.137 0.000 0.751 123 A CB 0.634 19.747 19.000 0.188 0.000 1.203 123 A HN 0.576 nan 8.150 nan 0.000 0.452 124 I N 1.370 122.050 120.570 0.184 0.000 3.081 124 I HA 0.104 4.273 4.170 -0.001 0.000 0.274 124 I C 0.314 176.640 176.117 0.348 0.000 1.178 124 I CA 0.730 62.155 61.300 0.207 0.000 1.460 124 I CB 0.055 38.121 38.000 0.110 0.000 1.137 124 I HN 0.466 nan 8.210 nan 0.000 0.443 125 M N 0.045 119.789 119.600 0.240 0.000 2.591 125 M HA 0.344 4.823 4.480 -0.001 0.000 0.306 125 M C -2.012 174.156 176.300 -0.220 0.000 1.190 125 M CA -2.097 53.286 55.300 0.137 0.000 0.889 125 M CB 1.250 33.882 32.600 0.053 0.000 1.728 125 M HN -0.351 nan 8.290 nan 0.000 0.458 126 P HA -0.181 nan 4.420 nan 0.000 0.216 126 P C 0.682 177.712 177.300 -0.451 0.000 1.150 126 P CA 1.516 64.110 63.100 -0.844 0.000 0.843 126 P CB -0.064 31.261 31.700 -0.624 0.000 0.787 127 D N -0.764 119.486 120.400 -0.250 0.000 2.378 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.227 127 D C 1.206 177.424 176.300 -0.136 0.000 1.012 127 D CA 0.677 54.577 54.000 -0.166 0.000 0.905 127 D CB -0.440 40.298 40.800 -0.104 0.000 0.895 127 D HN 0.292 nan 8.370 nan 0.000 0.532 128 Q N -0.323 119.388 119.800 -0.147 0.000 2.282 128 Q HA 0.260 4.599 4.340 -0.001 0.000 0.206 128 Q C 2.096 178.037 176.000 -0.098 0.000 0.878 128 Q CA -0.270 55.479 55.803 -0.089 0.000 0.944 128 Q CB 0.705 29.422 28.738 -0.035 0.000 1.100 128 Q HN 0.312 nan 8.270 nan 0.000 0.509 129 I N 0.743 121.212 120.570 -0.167 0.000 2.179 129 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 129 I C 2.398 178.430 176.117 -0.141 0.000 1.088 129 I CA 1.221 62.432 61.300 -0.148 0.000 1.357 129 I CB -0.285 37.578 38.000 -0.230 0.000 1.051 129 I HN 0.190 nan 8.210 nan 0.000 0.409 130 A N 1.088 123.817 122.820 -0.151 0.000 1.883 130 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 130 A C 2.609 180.126 177.584 -0.113 0.000 1.186 130 A CA 2.866 54.814 52.037 -0.147 0.000 0.624 130 A CB -1.031 17.898 19.000 -0.119 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.444 131 K N -0.653 119.697 120.400 -0.083 0.000 2.025 131 K HA 0.224 4.543 4.320 -0.001 0.000 0.207 131 K C 2.426 178.998 176.600 -0.046 0.000 1.049 131 K CA 1.890 58.143 56.287 -0.056 0.000 0.933 131 K CB -1.484 30.990 32.500 -0.044 0.000 0.714 131 K HN 0.980 nan 8.250 nan 0.000 0.438 132 A N 1.151 123.945 122.820 -0.043 0.000 1.940 132 A HA 0.174 4.493 4.320 -0.001 0.000 0.219 132 A C 2.749 180.321 177.584 -0.020 0.000 1.176 132 A CA 2.173 54.198 52.037 -0.020 0.000 0.631 132 A CB -0.855 18.147 19.000 0.003 0.000 0.814 132 A HN 0.988 nan 8.150 nan 0.000 0.446 133 A N -0.561 122.221 122.820 -0.063 0.000 2.070 133 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 133 A C 2.054 179.633 177.584 -0.009 0.000 1.159 133 A CA 1.667 53.661 52.037 -0.071 0.000 0.656 133 A CB -0.310 18.471 19.000 -0.364 0.000 0.800 133 A HN 0.586 nan 8.150 nan 0.000 0.453 134 K N -0.375 120.011 120.400 -0.023 0.000 2.186 134 K HA 0.242 4.561 4.320 -0.001 0.000 0.202 134 K C 1.091 177.694 176.600 0.006 0.000 1.052 134 K CA 0.484 56.771 56.287 -0.000 0.000 0.965 134 K CB -0.147 32.345 32.500 -0.014 0.000 0.746 134 K HN 0.442 nan 8.250 nan 0.000 0.457 135 A N 1.695 124.514 122.820 -0.002 0.000 2.296 135 A HA 0.129 4.449 4.320 -0.001 0.000 0.264 135 A C 0.060 177.644 177.584 -0.001 0.000 1.097 135 A CA -0.428 51.607 52.037 -0.002 0.000 0.811 135 A CB 0.420 19.417 19.000 -0.006 0.000 1.072 135 A HN -0.024 nan 8.150 nan 0.000 0.495 136 K N 0.882 121.280 120.400 -0.003 0.000 2.319 136 K HA 0.321 4.640 4.320 -0.001 0.000 0.265 136 K C -2.486 174.108 176.600 -0.010 0.000 1.000 136 K CA -0.803 55.481 56.287 -0.006 0.000 0.943 136 K CB -0.169 32.328 32.500 -0.005 0.000 0.950 136 K HN 0.692 nan 8.250 nan 0.000 0.485 137 P HA 0.103 nan 4.420 nan 0.000 0.269 137 P C -0.261 177.036 177.300 -0.004 0.000 1.215 137 P CA -0.442 62.651 63.100 -0.012 0.000 0.780 137 P CB 0.338 32.040 31.700 0.004 0.000 0.898 138 V N 2.395 122.301 119.914 -0.013 0.000 2.999 138 V HA 0.012 4.131 4.120 -0.001 0.000 0.307 138 V C 0.625 176.724 176.094 0.008 0.000 1.084 138 V CA 0.873 63.167 62.300 -0.011 0.000 1.155 138 V CB 0.046 31.852 31.823 -0.028 0.000 0.975 138 V HN 0.617 nan 8.190 nan 0.000 0.490 148 D N 0.036 120.482 120.400 0.077 0.000 2.219 148 D HA -0.043 4.597 4.640 -0.001 0.000 0.205 148 D C 1.855 178.211 176.300 0.092 0.000 0.970 148 D CA 1.562 55.603 54.000 0.069 0.000 0.851 148 D CB 0.228 41.048 40.800 0.033 0.000 0.943 148 D HN 0.555 nan 8.370 nan 0.000 0.488 149 D N -1.104 119.367 120.400 0.118 0.000 2.319 149 D HA 0.000 4.639 4.640 -0.001 0.000 0.230 149 D C 0.897 177.333 176.300 0.227 0.000 1.094 149 D CA 0.381 54.520 54.000 0.232 0.000 0.856 149 D CB 0.064 40.994 40.800 0.216 0.000 0.915 149 D HN 0.015 nan 8.370 nan 0.000 0.517 150 T N -1.435 113.213 114.554 0.157 0.000 3.019 150 T HA 0.103 4.453 4.350 -0.001 0.000 0.247 150 T C -0.622 174.195 174.700 0.194 0.000 0.992 150 T CA 0.017 62.193 62.100 0.127 0.000 1.036 150 T CB 0.589 69.517 68.868 0.100 0.000 1.063 150 T HN 0.249 nan 8.240 nan 0.000 0.476 151 Y N 1.340 121.672 120.300 0.054 0.000 2.390 151 Y HA 0.551 5.100 4.550 -0.001 0.000 0.324 151 Y C -1.767 174.161 175.900 0.046 0.000 1.151 151 Y CA -1.277 56.850 58.100 0.045 0.000 1.053 151 Y CB 1.264 39.741 38.460 0.029 0.000 1.277 151 Y HN -0.131 nan 8.280 nan 0.000 0.432 152 K N 4.401 124.544 120.400 -0.430 0.000 2.535 152 K HA 0.448 4.767 4.320 -0.001 0.000 0.251 152 K C -2.045 174.329 176.600 -0.378 0.000 0.942 152 K CA -0.461 55.682 56.287 -0.241 0.000 0.798 152 K CB 1.929 34.373 32.500 -0.095 0.000 1.267 152 K HN 0.715 nan 8.250 nan 0.000 0.434 153 E N 2.626 122.715 120.200 -0.186 0.000 2.248 153 E HA 0.335 4.685 4.350 -0.001 0.000 0.267 153 E C -1.145 175.414 176.600 -0.069 0.000 0.877 153 E CA -0.624 55.715 56.400 -0.101 0.000 0.759 153 E CB 1.289 31.005 29.700 0.027 0.000 1.182 153 E HN 0.500 nan 8.360 nan 0.000 0.418 154 E N 3.676 123.829 120.200 -0.078 0.000 2.255 154 E HA 0.230 4.579 4.350 -0.001 0.000 0.256 154 E C 0.048 176.505 176.600 -0.238 0.000 0.887 154 E CA -0.398 55.933 56.400 -0.115 0.000 0.782 154 E CB 1.540 31.210 29.700 -0.049 0.000 1.214 154 E HN 0.545 nan 8.360 nan 0.000 0.417 155 R N 0.927 121.155 120.500 -0.453 0.000 2.236 155 R HA 0.040 4.380 4.340 -0.001 0.000 0.208 155 R C 0.206 176.122 176.300 -0.641 0.000 1.036 155 R CA 0.728 56.284 56.100 -0.907 0.000 1.001 155 R CB 0.302 29.938 30.300 -1.108 0.000 0.896 155 R HN 0.386 nan 8.270 nan 0.000 0.464 156 H N 0.104 119.107 119.070 -0.112 0.000 2.840 156 H HA 0.304 4.859 4.556 -0.001 0.000 0.340 156 H C -1.057 174.233 175.328 -0.064 0.000 1.004 156 H CA -0.767 55.245 56.048 -0.060 0.000 1.288 156 H CB 1.565 31.241 29.762 -0.143 0.000 1.607 156 H HN -0.027 nan 8.280 nan 0.000 0.522 157 N N 3.008 121.740 118.700 0.055 0.000 2.540 157 N HA 0.233 4.972 4.740 -0.001 0.000 0.275 157 N C -0.957 174.514 175.510 -0.064 0.000 1.053 157 N CA -0.667 52.387 53.050 0.007 0.000 0.876 157 N CB 1.969 40.478 38.487 0.037 0.000 1.284 157 N HN 0.503 nan 8.380 nan 0.000 0.518 158 K N 0.279 120.591 120.400 -0.147 0.000 2.466 158 K HA 0.494 4.813 4.320 -0.001 0.000 0.260 158 K C -0.934 175.590 176.600 -0.127 0.000 1.011 158 K CA -0.921 55.204 56.287 -0.270 0.000 0.871 158 K CB 1.512 33.642 32.500 -0.617 0.000 1.404 158 K HN 0.213 nan 8.250 nan 0.000 0.450 159 Y N 0.195 120.555 120.300 0.101 0.000 3.721 159 Y HA -0.278 4.271 4.550 -0.001 0.000 0.218 159 Y C -0.462 175.465 175.900 0.044 0.000 1.188 159 Y CA 0.702 58.848 58.100 0.077 0.000 1.607 159 Y CB -3.041 35.461 38.460 0.070 0.000 1.496 159 Y HN 0.938 nan 8.280 nan 0.000 0.626 160 N N -2.836 115.948 118.700 0.139 0.000 2.782 160 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 160 N C 0.327 175.878 175.510 0.069 0.000 1.101 160 N CA 1.053 54.151 53.050 0.080 0.000 0.764 160 N CB -1.413 37.120 38.487 0.077 0.000 1.122 160 N HN 0.787 nan 8.380 nan 0.000 0.561 161 S N -0.703 115.037 115.700 0.067 0.000 2.600 161 S HA 0.570 5.039 4.470 -0.001 0.000 0.265 161 S C 0.400 175.021 174.600 0.035 0.000 1.325 161 S CA -0.574 57.657 58.200 0.052 0.000 1.002 161 S CB 1.420 64.646 63.200 0.044 0.000 0.921 161 S HN 0.200 nan 8.310 nan 0.000 0.554 162 L N 0.840 122.084 121.223 0.035 0.000 2.334 162 L HA 0.537 4.876 4.340 -0.001 0.000 0.270 162 L C 0.467 177.346 176.870 0.016 0.000 1.018 162 L CA -0.175 54.682 54.840 0.030 0.000 0.811 162 L CB 1.948 44.043 42.059 0.060 0.000 1.271 162 L HN 0.811 nan 8.230 nan 0.000 0.443 163 T N 1.915 116.469 114.554 0.001 0.000 2.794 163 T HA 0.605 4.955 4.350 -0.001 0.000 0.280 163 T C -0.269 174.420 174.700 -0.018 0.000 0.987 163 T CA -0.567 61.527 62.100 -0.011 0.000 0.993 163 T CB 0.737 69.593 68.868 -0.019 0.000 0.939 163 T HN 0.356 nan 8.240 nan 0.000 0.449 164 R N 2.242 122.736 120.500 -0.010 0.000 2.599 164 R HA 0.544 4.883 4.340 -0.001 0.000 0.295 164 R C -0.874 175.413 176.300 -0.021 0.000 0.963 164 R CA -0.995 55.105 56.100 0.001 0.000 0.883 164 R CB 1.443 31.772 30.300 0.048 0.000 1.171 164 R HN 0.393 nan 8.270 nan 0.000 0.450 165 I N 3.287 123.831 120.570 -0.044 0.000 2.321 165 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 165 I C 0.069 176.179 176.117 -0.012 0.000 0.998 165 I CA -0.546 60.726 61.300 -0.047 0.000 1.227 165 I CB 1.012 38.945 38.000 -0.112 0.000 1.368 165 I HN 0.460 nan 8.210 nan 0.000 0.466 166 K N 6.055 126.462 120.400 0.010 0.000 2.340 166 K HA 0.644 4.963 4.320 -0.001 0.000 0.244 166 K C -0.106 176.520 176.600 0.043 0.000 0.973 166 K CA -0.920 55.390 56.287 0.039 0.000 0.828 166 K CB 2.940 35.450 32.500 0.016 0.000 1.226 166 K HN 0.557 nan 8.250 nan 0.000 0.437 167 I N -1.423 119.189 120.570 0.070 0.000 2.938 167 I HA 0.106 4.275 4.170 -0.001 0.000 0.285 167 I C -1.691 174.456 176.117 0.049 0.000 1.182 167 I CA -1.582 59.755 61.300 0.062 0.000 1.388 167 I CB 0.212 38.260 38.000 0.080 0.000 1.390 167 I HN 0.378 nan 8.210 nan 0.000 0.600 168 P HA -0.137 nan 4.420 nan 0.000 0.216 168 P C -0.225 177.091 177.300 0.026 0.000 1.153 168 P CA 1.702 64.820 63.100 0.031 0.000 0.858 168 P CB -0.040 31.678 31.700 0.029 0.000 0.789 169 N N -1.345 117.375 118.700 0.034 0.000 2.791 169 N HA 0.218 4.957 4.740 -0.001 0.000 0.265 169 N C -2.774 172.763 175.510 0.045 0.000 1.580 169 N CA -1.186 51.880 53.050 0.028 0.000 0.809 169 N CB 0.665 39.166 38.487 0.024 0.000 1.178 169 N HN 0.072 nan 8.380 nan 0.000 0.499 170 P HA 0.200 nan 4.420 nan 0.000 0.271 170 P C -2.352 175.000 177.300 0.087 0.000 1.216 170 P CA -0.899 62.261 63.100 0.100 0.000 0.771 170 P CB 0.158 31.856 31.700 -0.003 0.000 0.864 171 P HA 0.167 nan 4.420 nan 0.000 0.274 171 P C 0.677 178.079 177.300 0.171 0.000 1.256 171 P CA -0.259 62.927 63.100 0.143 0.000 0.795 171 P CB 0.717 32.500 31.700 0.138 0.000 1.038 172 K N 0.315 120.780 120.400 0.108 0.000 2.076 172 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 172 K C 1.485 178.213 176.600 0.214 0.000 1.051 172 K CA 1.366 57.709 56.287 0.094 0.000 0.949 172 K CB -0.915 31.612 32.500 0.046 0.000 0.726 172 K HN 0.559 nan 8.250 nan 0.000 0.443 173 S N -0.092 115.722 115.700 0.189 0.000 2.448 173 S HA 0.330 4.799 4.470 -0.001 0.000 0.279 173 S C 0.830 175.569 174.600 0.232 0.000 1.195 173 S CA -0.579 57.736 58.200 0.192 0.000 1.051 173 S CB -0.327 62.930 63.200 0.096 0.000 0.948 173 S HN 0.368 nan 8.310 nan 0.000 0.493 174 F N 4.879 124.903 119.950 0.123 0.000 2.115 174 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 174 F C 1.777 177.493 175.800 -0.140 0.000 1.092 174 F CA 2.368 60.269 58.000 -0.165 0.000 1.245 174 F CB -0.373 38.505 39.000 -0.203 0.000 0.995 174 F HN 0.706 nan 8.300 nan 0.000 0.481 175 D N 0.072 120.361 120.400 -0.185 0.000 2.263 175 D HA -0.164 4.475 4.640 -0.001 0.000 0.208 175 D C 1.527 177.683 176.300 -0.239 0.000 0.971 175 D CA 1.195 55.034 54.000 -0.268 0.000 0.867 175 D CB -0.446 40.314 40.800 -0.067 0.000 0.929 175 D HN 0.331 nan 8.370 nan 0.000 0.492 176 D N -0.530 119.779 120.400 -0.151 0.000 2.378 176 D HA -0.021 4.619 4.640 -0.001 0.000 0.227 176 D C 1.737 177.953 176.300 -0.139 0.000 1.012 176 D CA 0.105 54.046 54.000 -0.098 0.000 0.905 176 D CB 0.106 40.897 40.800 -0.016 0.000 0.895 176 D HN 0.359 nan 8.370 nan 0.000 0.532 177 L N 0.137 121.193 121.223 -0.278 0.000 2.552 177 L HA -0.004 4.335 4.340 -0.001 0.000 0.227 177 L C 1.240 177.965 176.870 -0.242 0.000 1.146 177 L CA 0.353 55.026 54.840 -0.278 0.000 0.858 177 L CB -0.025 41.759 42.059 -0.459 0.000 0.969 177 L HN -0.213 nan 8.230 nan 0.000 0.451 178 K N 1.251 121.504 120.400 -0.244 0.000 2.485 178 K HA -0.061 4.258 4.320 -0.001 0.000 0.277 178 K C 0.436 176.977 176.600 -0.099 0.000 0.990 178 K CA 0.473 56.663 56.287 -0.161 0.000 0.994 178 K CB 0.203 32.622 32.500 -0.135 0.000 0.906 178 K HN 0.275 nan 8.250 nan 0.000 0.488 179 N N 0.481 119.139 118.700 -0.070 0.000 2.778 179 N HA -0.255 4.484 4.740 -0.001 0.000 0.249 179 N C 0.157 175.645 175.510 -0.037 0.000 1.069 179 N CA 0.258 53.281 53.050 -0.044 0.000 0.831 179 N CB -1.238 37.227 38.487 -0.037 0.000 1.142 179 N HN 0.553 nan 8.380 nan 0.000 0.573 180 I N 1.536 122.078 120.570 -0.046 0.000 2.752 180 I HA -0.076 4.093 4.170 -0.001 0.000 0.287 180 I C 0.616 176.725 176.117 -0.013 0.000 1.188 180 I CA 0.123 61.406 61.300 -0.028 0.000 1.427 180 I CB 0.420 38.401 38.000 -0.032 0.000 1.365 180 I HN 0.056 nan 8.210 nan 0.000 0.585 181 D N 5.222 125.620 120.400 -0.004 0.000 2.412 181 D HA -0.069 4.570 4.640 -0.001 0.000 0.257 181 D C 1.353 177.657 176.300 0.007 0.000 1.217 181 D CA 0.377 54.378 54.000 0.002 0.000 0.897 181 D CB 1.155 41.958 40.800 0.006 0.000 1.132 181 D HN 0.672 nan 8.370 nan 0.000 0.493 182 T N 1.719 116.279 114.554 0.009 0.000 2.881 182 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 182 T C 1.721 176.432 174.700 0.018 0.000 1.068 182 T CA 1.154 63.263 62.100 0.015 0.000 1.131 182 T CB -0.067 68.812 68.868 0.019 0.000 0.871 182 T HN 0.340 nan 8.240 nan 0.000 0.479 183 K N 1.247 121.656 120.400 0.016 0.000 2.360 183 K HA 0.018 4.337 4.320 -0.001 0.000 0.201 183 K C 2.164 178.776 176.600 0.020 0.000 1.046 183 K CA 0.962 57.259 56.287 0.018 0.000 0.945 183 K CB -0.063 32.446 32.500 0.015 0.000 0.750 183 K HN 0.420 nan 8.250 nan 0.000 0.464 184 K N -0.196 120.216 120.400 0.020 0.000 2.305 184 K HA 0.079 4.398 4.320 -0.001 0.000 0.199 184 K C 0.207 176.824 176.600 0.028 0.000 1.047 184 K CA 0.060 56.362 56.287 0.024 0.000 0.976 184 K CB 0.104 32.619 32.500 0.024 0.000 0.765 184 K HN 0.086 nan 8.250 nan 0.000 0.474 185 L N 1.890 123.127 121.223 0.024 0.000 2.473 185 L HA 0.088 4.427 4.340 -0.001 0.000 0.268 185 L C 0.456 177.339 176.870 0.021 0.000 1.215 185 L CA -0.404 54.448 54.840 0.020 0.000 0.823 185 L CB 0.237 42.306 42.059 0.017 0.000 1.099 185 L HN 0.023 nan 8.230 nan 0.000 0.483 186 L N 2.049 123.277 121.223 0.008 0.000 2.397 186 L HA 0.226 4.565 4.340 -0.001 0.000 0.271 186 L C 0.135 177.025 176.870 0.033 0.000 1.148 186 L CA -0.653 54.200 54.840 0.022 0.000 0.825 186 L CB 0.928 42.971 42.059 -0.027 0.000 1.117 186 L HN 0.386 nan 8.230 nan 0.000 0.456 187 V N 0.582 120.550 119.914 0.089 0.000 2.732 187 V HA 0.332 4.451 4.120 -0.001 0.000 0.297 187 V C 0.442 176.574 176.094 0.064 0.000 1.060 187 V CA -0.966 61.371 62.300 0.062 0.000 1.038 187 V CB 1.099 32.945 31.823 0.039 0.000 1.003 187 V HN 0.884 nan 8.190 nan 0.000 0.481 188 R N 2.448 122.935 120.500 -0.021 0.000 2.585 188 R HA 0.516 4.855 4.340 -0.001 0.000 0.275 188 R C 0.370 176.527 176.300 -0.238 0.000 1.018 188 R CA 1.064 57.080 56.100 -0.141 0.000 1.072 188 R CB -0.113 30.117 30.300 -0.116 0.000 0.953 188 R HN 1.513 nan 8.270 nan 0.000 0.419 189 G N 2.522 111.016 108.800 -0.510 0.000 2.368 189 G HA2 0.163 4.123 3.960 -0.001 0.000 0.269 189 G HA3 0.163 4.123 3.960 -0.001 0.000 0.269 189 G C -2.128 172.505 174.900 -0.445 0.000 1.291 189 G CA -0.605 44.123 45.100 -0.620 0.000 0.903 189 G HN 0.596 nan 8.290 nan 0.000 0.483 190 L N 0.543 121.724 121.223 -0.070 0.000 2.287 190 L HA 0.847 5.186 4.340 -0.001 0.000 0.287 190 L C -1.466 175.355 176.870 -0.081 0.000 1.022 190 L CA -1.071 53.906 54.840 0.228 0.000 0.814 190 L CB 0.759 43.042 42.059 0.374 0.000 1.217 190 L HN 0.522 nan 8.230 nan 0.000 0.420 191 Y N 4.261 124.623 120.300 0.104 0.000 2.376 191 Y HA 0.549 5.098 4.550 -0.001 0.000 0.340 191 Y C -0.042 175.867 175.900 0.015 0.000 0.965 191 Y CA -0.642 57.475 58.100 0.027 0.000 1.078 191 Y CB 1.684 40.126 38.460 -0.030 0.000 1.193 191 Y HN 0.512 nan 8.280 nan 0.000 0.452 192 R N 4.341 124.869 120.500 0.047 0.000 2.255 192 R HA 0.554 4.893 4.340 -0.001 0.000 0.326 192 R C -1.388 174.810 176.300 -0.169 0.000 0.986 192 R CA -0.416 55.576 56.100 -0.181 0.000 0.847 192 R CB 0.460 30.555 30.300 -0.343 0.000 1.111 192 R HN 0.758 nan 8.270 nan 0.000 0.452 193 I N 3.331 123.807 120.570 -0.155 0.000 2.325 193 I HA 0.154 4.324 4.170 -0.001 0.000 0.291 193 I C -0.157 175.972 176.117 0.020 0.000 1.019 193 I CA -0.163 61.106 61.300 -0.053 0.000 1.302 193 I CB 1.850 39.843 38.000 -0.012 0.000 1.401 193 I HN 0.545 nan 8.210 nan 0.000 0.485 194 S N 6.965 122.690 115.700 0.042 0.000 2.462 194 S HA 0.643 5.112 4.470 -0.001 0.000 0.294 194 S C -0.525 174.151 174.600 0.128 0.000 1.144 194 S CA -0.576 57.686 58.200 0.104 0.000 1.088 194 S CB 0.794 64.017 63.200 0.039 0.000 1.009 194 S HN 0.447 nan 8.310 nan 0.000 0.484 195 F N 0.156 120.042 119.950 -0.106 0.000 2.551 195 F HA 0.903 5.429 4.527 -0.001 0.000 0.316 195 F C -0.081 175.559 175.800 -0.267 0.000 1.089 195 F CA -0.628 57.279 58.000 -0.155 0.000 0.915 195 F CB 1.609 40.525 39.000 -0.140 0.000 1.186 195 F HN 0.473 nan 8.300 nan 0.000 0.456 196 T N 0.591 114.999 114.554 -0.243 0.000 2.681 196 T HA 0.674 5.023 4.350 -0.001 0.000 0.296 196 T C -1.201 173.275 174.700 -0.373 0.000 1.157 196 T CA -0.130 61.708 62.100 -0.438 0.000 1.025 196 T CB 2.076 70.582 68.868 -0.605 0.000 1.441 196 T HN 1.086 nan 8.240 nan 0.000 0.504 197 T N -0.541 113.739 114.554 -0.455 0.000 2.654 197 T HA 0.727 5.076 4.350 -0.001 0.000 0.289 197 T C -1.927 172.508 174.700 -0.441 0.000 1.062 197 T CA -0.428 61.461 62.100 -0.352 0.000 1.041 197 T CB 0.722 69.471 68.868 -0.198 0.000 1.417 197 T HN 0.490 nan 8.240 nan 0.000 0.510 198 Y N 1.251 121.601 120.300 0.084 0.000 2.429 198 Y HA 0.570 5.119 4.550 -0.002 0.000 0.342 198 Y C 0.585 176.557 175.900 0.120 0.000 1.004 198 Y CA -1.043 57.123 58.100 0.109 0.000 1.075 198 Y CB 1.283 39.833 38.460 0.149 0.000 1.214 198 Y HN 0.439 nan 8.280 nan 0.000 0.455 199 K N 3.586 124.123 120.400 0.229 0.000 2.469 199 K HA 0.042 4.362 4.320 -0.001 0.000 0.274 199 K C -1.537 175.197 176.600 0.224 0.000 0.983 199 K CA -0.956 55.442 56.287 0.184 0.000 0.974 199 K CB 0.299 32.875 32.500 0.127 0.000 0.913 199 K HN 0.473 nan 8.250 nan 0.000 0.493 200 P HA 0.027 nan 4.420 nan 0.000 0.249 200 P C 0.256 177.675 177.300 0.199 0.000 1.229 200 P CA -0.045 63.155 63.100 0.167 0.000 0.788 200 P CB 0.302 32.085 31.700 0.138 0.000 1.072 201 G N 1.229 110.192 108.800 0.270 0.000 2.636 201 G HA2 0.350 4.309 3.960 -0.001 0.000 0.246 201 G HA3 0.350 4.309 3.960 -0.001 0.000 0.246 201 G C -0.427 174.603 174.900 0.216 0.000 1.216 201 G CA -0.323 44.970 45.100 0.322 0.000 0.854 201 G HN 0.365 nan 8.290 nan 0.000 0.572 202 E N -1.137 119.200 120.200 0.227 0.000 2.366 202 E HA 0.396 4.745 4.350 -0.001 0.000 0.278 202 E C -1.448 175.112 176.600 -0.067 0.000 0.923 202 E CA -1.003 55.420 56.400 0.038 0.000 0.761 202 E CB 1.839 31.556 29.700 0.027 0.000 1.231 202 E HN 0.208 nan 8.360 nan 0.000 0.443 203 V N 2.585 122.245 119.914 -0.424 0.000 2.397 203 V HA 0.247 4.366 4.120 -0.001 0.000 0.262 203 V C 0.063 175.849 176.094 -0.513 0.000 1.047 203 V CA 0.470 62.266 62.300 -0.840 0.000 1.003 203 V CB -0.363 30.830 31.823 -1.051 0.000 1.037 203 V HN 0.644 nan 8.190 nan 0.000 0.480 204 K N 3.980 124.254 120.400 -0.209 0.000 2.578 204 K HA 0.613 4.933 4.320 -0.001 0.000 0.269 204 K C -0.027 176.458 176.600 -0.192 0.000 0.941 204 K CA 0.222 56.297 56.287 -0.353 0.000 0.847 204 K CB 2.138 34.313 32.500 -0.541 0.000 1.397 204 K HN 0.924 nan 8.250 nan 0.000 0.422 205 G N 1.137 109.691 108.800 -0.411 0.000 2.568 205 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.222 205 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.222 205 G C -0.680 174.278 174.900 0.098 0.000 1.321 205 G CA -0.215 44.754 45.100 -0.219 0.000 0.893 205 G HN 1.174 nan 8.290 nan 0.000 0.569 206 S N -0.292 115.653 115.700 0.410 0.000 2.632 206 S HA 0.888 5.357 4.470 -0.001 0.000 0.271 206 S C -0.253 174.634 174.600 0.479 0.000 1.260 206 S CA 0.652 59.150 58.200 0.497 0.000 1.010 206 S CB 1.397 64.883 63.200 0.477 0.000 0.965 206 S HN 2.119 nan 8.310 nan 0.000 0.534 207 F N -1.599 118.534 119.950 0.305 0.000 2.713 207 F HA 0.730 5.256 4.527 -0.001 0.000 0.311 207 F C -1.820 173.988 175.800 0.014 0.000 1.141 207 F CA -1.489 56.577 58.000 0.111 0.000 0.939 207 F CB 0.975 40.072 39.000 0.162 0.000 1.325 207 F HN 0.468 nan 8.300 nan 0.000 0.453 208 V N 0.929 120.833 119.914 -0.018 0.000 2.531 208 V HA 0.875 4.994 4.120 -0.001 0.000 0.301 208 V C -0.296 175.766 176.094 -0.054 0.000 1.034 208 V CA -0.851 61.240 62.300 -0.348 0.000 0.865 208 V CB 0.925 32.360 31.823 -0.647 0.000 0.995 208 V HN 1.244 nan 8.190 nan 0.000 0.424 209 A N 2.967 125.810 122.820 0.037 0.000 2.249 209 A HA 0.743 5.062 4.320 -0.001 0.000 0.314 209 A C 0.229 177.779 177.584 -0.057 0.000 1.290 209 A CA -0.296 51.752 52.037 0.019 0.000 0.893 209 A CB 0.622 19.662 19.000 0.066 0.000 1.165 209 A HN 0.771 nan 8.150 nan 0.000 0.530 210 S N 1.376 117.024 115.700 -0.086 0.000 2.457 210 S HA 0.496 4.965 4.470 -0.001 0.000 0.289 210 S C -0.210 174.332 174.600 -0.098 0.000 1.163 210 S CA -0.401 57.748 58.200 -0.085 0.000 1.078 210 S CB 1.070 64.227 63.200 -0.072 0.000 0.987 210 S HN 0.545 nan 8.310 nan 0.000 0.482 211 V N 3.007 122.859 119.914 -0.104 0.000 2.448 211 V HA 0.762 4.881 4.120 -0.001 0.000 0.295 211 V C 0.566 176.526 176.094 -0.224 0.000 1.025 211 V CA -0.534 61.662 62.300 -0.172 0.000 0.859 211 V CB 1.704 33.452 31.823 -0.126 0.000 0.988 211 V HN 0.923 nan 8.190 nan 0.000 0.431 212 G N 4.130 112.653 108.800 -0.462 0.000 2.482 212 G HA2 0.709 4.668 3.960 -0.001 0.000 0.317 212 G HA3 0.709 4.668 3.960 -0.001 0.000 0.317 212 G C -1.725 172.762 174.900 -0.688 0.000 1.241 212 G CA -0.538 44.224 45.100 -0.564 0.000 0.967 212 G HN 0.393 nan 8.290 nan 0.000 0.482 213 L N 1.005 122.079 121.223 -0.248 0.000 2.346 213 L HA 0.619 4.959 4.340 -0.001 0.000 0.276 213 L C -0.599 176.286 176.870 0.025 0.000 1.006 213 L CA -1.058 53.652 54.840 -0.218 0.000 0.817 213 L CB 1.778 43.702 42.059 -0.226 0.000 1.272 213 L HN 0.446 nan 8.230 nan 0.000 0.421 214 L N 3.483 124.692 121.223 -0.024 0.000 2.333 214 L HA 0.646 4.985 4.340 -0.001 0.000 0.280 214 L C -1.149 175.595 176.870 -0.209 0.000 1.004 214 L CA 0.089 54.951 54.840 0.037 0.000 0.820 214 L CB 1.057 43.194 42.059 0.130 0.000 1.247 214 L HN 0.300 nan 8.230 nan 0.000 0.416 215 F N 4.956 124.975 119.950 0.115 0.000 2.470 215 F HA 0.658 5.184 4.527 -0.001 0.000 0.329 215 F C -1.777 174.110 175.800 0.146 0.000 1.072 215 F CA -2.046 56.011 58.000 0.096 0.000 0.989 215 F CB 0.695 39.735 39.000 0.067 0.000 1.193 215 F HN 0.413 nan 8.300 nan 0.000 0.481 216 P HA 0.064 nan 4.420 nan 0.000 0.269 216 P C -2.577 174.728 177.300 0.010 0.000 1.217 216 P CA -0.794 62.298 63.100 -0.013 0.000 0.783 216 P CB -0.182 31.490 31.700 -0.046 0.000 0.898 217 P HA -0.005 nan 4.420 nan 0.000 0.263 217 P C 0.951 178.244 177.300 -0.012 0.000 1.175 217 P CA 1.617 64.647 63.100 -0.118 0.000 0.761 217 P CB -0.089 31.420 31.700 -0.319 0.000 0.794 218 G N 2.321 111.150 108.800 0.048 0.000 2.176 218 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.253 218 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.253 218 G C 0.034 174.942 174.900 0.014 0.000 0.979 218 G CA -0.324 44.789 45.100 0.021 0.000 0.641 218 G HN 0.500 nan 8.290 nan 0.000 0.530 219 I N 2.318 122.909 120.570 0.034 0.000 2.355 219 I HA 0.339 4.508 4.170 -0.001 0.000 0.288 219 I C -1.974 174.085 176.117 -0.095 0.000 0.999 219 I CA -2.323 58.969 61.300 -0.014 0.000 1.163 219 I CB 1.795 39.819 38.000 0.041 0.000 1.316 219 I HN -0.123 nan 8.210 nan 0.000 0.454 220 P HA 0.171 nan 4.420 nan 0.000 0.271 220 P C 0.270 177.293 177.300 -0.461 0.000 1.216 220 P CA -0.171 62.812 63.100 -0.195 0.000 0.776 220 P CB 0.630 32.251 31.700 -0.133 0.000 0.881 221 G N 1.171 109.703 108.800 -0.447 0.000 2.651 221 G HA2 0.446 4.405 3.960 -0.001 0.000 0.260 221 G HA3 0.446 4.405 3.960 -0.001 0.000 0.260 221 G C -0.788 173.798 174.900 -0.522 0.000 1.216 221 G CA -0.405 44.195 45.100 -0.833 0.000 0.913 221 G HN 0.402 nan 8.290 nan 0.000 0.535 222 V N -0.338 119.348 119.914 -0.380 0.000 2.769 222 V HA 0.424 4.543 4.120 -0.001 0.000 0.312 222 V C 0.336 176.522 176.094 0.153 0.000 1.061 222 V CA -0.831 61.452 62.300 -0.027 0.000 0.931 222 V CB 1.901 33.750 31.823 0.043 0.000 1.010 222 V HN 0.772 nan 8.190 nan 0.000 0.433 223 S N 4.707 120.481 115.700 0.123 0.000 2.564 223 S HA 0.305 4.774 4.470 -0.001 0.000 0.278 223 S C -2.164 172.528 174.600 0.154 0.000 1.333 223 S CA -0.465 57.819 58.200 0.140 0.000 1.048 223 S CB 0.667 63.933 63.200 0.110 0.000 0.900 223 S HN 0.695 nan 8.310 nan 0.000 0.505 224 P HA 0.321 nan 4.420 nan 0.000 0.274 224 P C -1.079 176.316 177.300 0.157 0.000 1.237 224 P CA -0.408 62.762 63.100 0.117 0.000 0.793 224 P CB 0.549 32.274 31.700 0.042 0.000 0.977 225 L N 2.253 123.606 121.223 0.217 0.000 2.346 225 L HA 0.649 4.988 4.340 -0.001 0.000 0.274 225 L C 0.282 177.285 176.870 0.222 0.000 1.007 225 L CA -0.864 54.115 54.840 0.232 0.000 0.818 225 L CB 1.859 44.082 42.059 0.273 0.000 1.284 225 L HN 0.358 nan 8.230 nan 0.000 0.424 226 I N 1.128 121.820 120.570 0.204 0.000 2.722 226 I HA 0.528 4.697 4.170 -0.001 0.000 0.295 226 I C -1.637 174.564 176.117 0.140 0.000 1.161 226 I CA -0.182 61.195 61.300 0.129 0.000 1.032 226 I CB 2.242 40.251 38.000 0.016 0.000 1.244 226 I HN 0.740 nan 8.210 nan 0.000 0.421 227 H N 2.404 121.458 119.070 -0.026 0.000 3.037 227 H HA 0.261 4.816 4.556 -0.001 0.000 0.336 227 H C 0.019 175.381 175.328 0.057 0.000 1.323 227 H CA 0.126 56.166 56.048 -0.014 0.000 1.159 227 H CB 1.891 31.765 29.762 0.187 0.000 1.882 227 H HN 0.518 nan 8.280 nan 0.000 0.535 228 S N 1.667 117.507 115.700 0.234 0.000 2.470 228 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 228 S C 0.704 175.661 174.600 0.595 0.000 1.006 228 S CA 0.222 58.680 58.200 0.430 0.000 0.934 228 S CB 0.029 63.468 63.200 0.398 0.000 0.778 228 S HN 0.506 nan 8.310 nan 0.000 0.517 229 N N 2.902 122.003 118.700 0.669 0.000 2.439 229 N HA 0.312 5.051 4.740 -0.001 0.000 0.249 229 N C -2.029 173.504 175.510 0.040 0.000 1.003 229 N CA -2.180 51.032 53.050 0.269 0.000 0.942 229 N CB 1.764 40.323 38.487 0.120 0.000 1.115 229 N HN 0.055 nan 8.380 nan 0.000 0.505 230 P HA -0.086 nan 4.420 nan 0.000 0.220 230 P C 0.545 177.720 177.300 -0.208 0.000 1.148 230 P CA 1.152 64.032 63.100 -0.366 0.000 0.803 230 P CB 0.628 31.903 31.700 -0.707 0.000 0.782 231 E N 0.088 120.195 120.200 -0.156 0.000 2.107 231 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 231 E C 2.070 178.588 176.600 -0.136 0.000 0.982 231 E CA 0.898 57.221 56.400 -0.128 0.000 0.809 231 E CB -0.202 29.443 29.700 -0.092 0.000 0.756 231 E HN 0.231 nan 8.360 nan 0.000 0.459 232 E N 1.400 121.491 120.200 -0.181 0.000 2.072 232 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 232 E C 1.995 178.496 176.600 -0.166 0.000 0.985 232 E CA 0.546 56.799 56.400 -0.244 0.000 0.801 232 E CB -0.243 29.131 29.700 -0.544 0.000 0.750 232 E HN 0.119 nan 8.360 nan 0.000 0.452 233 L N 1.163 122.323 121.223 -0.105 0.000 2.013 233 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 233 L C 2.487 179.309 176.870 -0.080 0.000 1.073 233 L CA 2.539 57.382 54.840 0.006 0.000 0.753 233 L CB -0.954 41.156 42.059 0.085 0.000 0.890 233 L HN 0.379 nan 8.230 nan 0.000 0.432 234 Q N -0.510 119.208 119.800 -0.136 0.000 2.061 234 Q HA -0.299 4.040 4.340 -0.001 0.000 0.204 234 Q C 2.403 178.306 176.000 -0.161 0.000 0.984 234 Q CA 2.264 57.952 55.803 -0.191 0.000 0.846 234 Q CB -0.292 28.339 28.738 -0.178 0.000 0.902 234 Q HN 0.560 nan 8.270 nan 0.000 0.421 235 K N -0.103 120.228 120.400 -0.115 0.000 2.032 235 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 235 K C 2.164 178.725 176.600 -0.065 0.000 1.048 235 K CA 2.023 58.259 56.287 -0.085 0.000 0.927 235 K CB -0.062 32.397 32.500 -0.068 0.000 0.712 235 K HN 0.391 nan 8.250 nan 0.000 0.441 236 Q N -0.518 119.255 119.800 -0.045 0.000 2.119 236 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 236 Q C 2.081 178.071 176.000 -0.017 0.000 0.972 236 Q CA 1.350 57.152 55.803 -0.002 0.000 0.847 236 Q CB -0.084 28.687 28.738 0.054 0.000 0.903 236 Q HN 0.402 nan 8.270 nan 0.000 0.433 237 A N 0.973 123.739 122.820 -0.089 0.000 1.873 237 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 237 A C 2.034 179.521 177.584 -0.162 0.000 1.186 237 A CA 1.047 52.977 52.037 -0.179 0.000 0.616 237 A CB -0.635 18.036 19.000 -0.548 0.000 0.823 237 A HN 0.284 nan 8.150 nan 0.000 0.442 238 I N -0.076 120.390 120.570 -0.173 0.000 2.118 238 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 238 I C 3.001 179.087 176.117 -0.051 0.000 1.070 238 I CA 1.309 62.540 61.300 -0.115 0.000 1.327 238 I CB -0.392 37.544 38.000 -0.106 0.000 1.034 238 I HN 0.370 nan 8.210 nan 0.000 0.405 239 A N 0.606 123.405 122.820 -0.036 0.000 1.908 239 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 239 A C 2.443 180.034 177.584 0.012 0.000 1.181 239 A CA 1.866 53.898 52.037 -0.008 0.000 0.627 239 A CB -0.844 18.155 19.000 -0.002 0.000 0.818 239 A HN 0.466 nan 8.150 nan 0.000 0.445 240 A N -0.977 121.858 122.820 0.024 0.000 2.172 240 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 240 A C 1.681 179.302 177.584 0.062 0.000 1.154 240 A CA 1.377 53.447 52.037 0.055 0.000 0.701 240 A CB -0.269 18.785 19.000 0.090 0.000 0.789 240 A HN 0.646 nan 8.150 nan 0.000 0.465 241 E N -0.893 119.334 120.200 0.046 0.000 2.539 241 E HA 0.070 4.419 4.350 -0.001 0.000 0.215 241 E C 0.665 177.286 176.600 0.035 0.000 0.965 241 E CA -0.364 56.071 56.400 0.057 0.000 1.019 241 E CB 0.335 30.083 29.700 0.080 0.000 1.059 241 E HN 0.727 nan 8.360 nan 0.000 0.496 242 E N 0.000 120.211 120.200 0.019 0.000 2.725 242 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 242 E CA 0.000 56.407 56.400 0.012 0.000 0.976 242 E CB 0.000 29.702 29.700 0.004 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440