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 1wwk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVAAPLH EKAIQVLKDA GLEVIYEEYP DEDRLVELVK DVEAIIVRSK DATA SEQUENCE PKVTRRVIES APKLKVIARA GVGLDNIDVE AAKEKGIEVV NAPAASSRSV DATA SEQUENCE AELAVGLMFS VARKIAFADR KMREGVWAKK EAMGIELEGK TIGIIGFGRI DATA SEQUENCE GYQVAKIANA LGMNILLYDP YPNEERAKEV NGKFVDLETL LKESDVVTIH DATA SEQUENCE VPLVESTYHL INEERLKLMK KTAILINTSR GPVVDTNALV KALKEGWIAG DATA SEQUENCE AGLDVFEEEP LPKDHPLTKF DNVVLTPHIG ASTVEAQERA GVEVAEKVVK DATA SEQUENCE ILKG 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.700 122.101 120.400 0.001 0.000 2.259 2 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 2 K C -1.335 175.264 176.600 -0.001 0.000 0.936 2 K CA -0.935 55.353 56.287 0.002 0.000 0.810 2 K CB 2.973 35.474 32.500 0.002 0.000 1.143 2 K HN 0.363 nan 8.250 nan 0.000 0.427 3 V N 3.499 123.413 119.914 0.000 0.000 2.417 3 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 3 V C -0.749 175.336 176.094 -0.014 0.000 1.024 3 V CA -0.967 61.329 62.300 -0.007 0.000 0.861 3 V CB 1.387 33.208 31.823 -0.003 0.000 0.985 3 V HN 0.551 nan 8.190 nan 0.000 0.436 4 L N 7.235 128.441 121.223 -0.028 0.000 2.278 4 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 4 L C -0.209 176.606 176.870 -0.092 0.000 1.072 4 L CA 0.376 55.186 54.840 -0.051 0.000 0.819 4 L CB 1.239 43.269 42.059 -0.047 0.000 1.176 4 L HN 0.438 nan 8.230 nan 0.000 0.435 5 V N 6.747 126.576 119.914 -0.142 0.000 2.320 5 V HA 0.408 4.528 4.120 -0.000 0.000 0.265 5 V C 1.106 176.936 176.094 -0.441 0.000 1.048 5 V CA 0.280 62.422 62.300 -0.264 0.000 0.865 5 V CB 0.486 32.145 31.823 -0.274 0.000 1.043 5 V HN 0.977 nan 8.190 nan 0.000 0.474 6 A N 3.994 126.620 122.820 -0.323 0.000 2.345 6 A HA 0.793 5.113 4.320 -0.000 0.000 0.225 6 A C 0.853 178.160 177.584 -0.462 0.000 1.243 6 A CA 0.599 52.441 52.037 -0.326 0.000 0.875 6 A CB 0.131 19.035 19.000 -0.159 0.000 0.929 6 A HN 0.981 nan 8.150 nan 0.000 0.502 7 A N -0.254 122.249 122.820 -0.529 0.000 2.569 7 A HA 0.746 5.065 4.320 -0.000 0.000 0.290 7 A C -3.202 174.102 177.584 -0.467 0.000 1.136 7 A CA -1.852 49.805 52.037 -0.634 0.000 0.710 7 A CB 0.560 19.376 19.000 -0.306 0.000 1.303 7 A HN -0.003 nan 8.150 nan 0.000 0.413 8 P HA 0.328 nan 4.420 nan 0.000 0.261 8 P C -1.019 176.302 177.300 0.035 0.000 1.183 8 P CA 0.421 63.516 63.100 -0.009 0.000 0.761 8 P CB 0.262 31.992 31.700 0.051 0.000 0.785 9 L N 3.411 124.718 121.223 0.140 0.000 2.401 9 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 9 L C -0.137 176.818 176.870 0.140 0.000 0.991 9 L CA -0.983 53.933 54.840 0.126 0.000 0.818 9 L CB 1.336 43.459 42.059 0.108 0.000 1.321 9 L HN 0.412 nan 8.230 nan 0.000 0.413 10 H N 2.221 121.324 119.070 0.056 0.000 2.836 10 H HA 0.014 4.570 4.556 -0.000 0.000 0.368 10 H C 0.552 175.903 175.328 0.037 0.000 1.164 10 H CA 1.195 57.268 56.048 0.041 0.000 1.425 10 H CB 1.080 30.860 29.762 0.030 0.000 1.414 10 H HN 0.844 nan 8.280 nan 0.000 0.614 11 E N 2.700 122.793 120.200 -0.178 0.000 2.058 11 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 11 E C 1.798 178.514 176.600 0.193 0.000 0.997 11 E CA 1.044 57.452 56.400 0.013 0.000 0.801 11 E CB 0.193 29.840 29.700 -0.088 0.000 0.746 11 E HN 0.563 nan 8.360 nan 0.000 0.450 12 K N -0.214 120.448 120.400 0.437 0.000 2.147 12 K HA -0.134 4.185 4.320 -0.000 0.000 0.205 12 K C 2.077 178.748 176.600 0.117 0.000 1.049 12 K CA 0.912 57.315 56.287 0.193 0.000 0.936 12 K CB -0.083 32.468 32.500 0.085 0.000 0.722 12 K HN 0.111 nan 8.250 nan 0.000 0.446 13 A N 1.581 124.490 122.820 0.148 0.000 1.898 13 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 13 A C 2.025 179.656 177.584 0.078 0.000 1.181 13 A CA 1.026 53.116 52.037 0.088 0.000 0.620 13 A CB -0.315 18.745 19.000 0.100 0.000 0.819 13 A HN 0.080 nan 8.150 nan 0.000 0.442 14 I N -0.268 120.359 120.570 0.096 0.000 2.286 14 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 14 I C 2.564 178.714 176.117 0.055 0.000 1.115 14 I CA 1.715 63.062 61.300 0.078 0.000 1.392 14 I CB -1.295 36.753 38.000 0.080 0.000 1.065 14 I HN 0.373 nan 8.210 nan 0.000 0.418 15 Q N 0.857 120.691 119.800 0.056 0.000 2.170 15 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 15 Q C 2.231 178.250 176.000 0.032 0.000 0.976 15 Q CA 1.321 57.148 55.803 0.040 0.000 0.858 15 Q CB -0.359 28.406 28.738 0.044 0.000 0.907 15 Q HN 0.338 nan 8.270 nan 0.000 0.433 16 V N 0.110 120.043 119.914 0.033 0.000 2.427 16 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 16 V C 2.175 178.281 176.094 0.019 0.000 1.051 16 V CA 1.497 63.811 62.300 0.022 0.000 1.048 16 V CB -0.500 31.334 31.823 0.019 0.000 0.666 16 V HN 0.357 nan 8.190 nan 0.000 0.456 17 L N -0.583 120.655 121.223 0.024 0.000 2.027 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 17 L C 2.593 179.474 176.870 0.018 0.000 1.074 17 L CA 1.756 56.609 54.840 0.020 0.000 0.745 17 L CB -0.657 41.417 42.059 0.026 0.000 0.898 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 K N -0.131 120.281 120.400 0.021 0.000 2.057 18 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 18 K C 1.674 178.281 176.600 0.012 0.000 1.050 18 K CA 1.363 57.660 56.287 0.016 0.000 0.935 18 K CB -0.178 32.332 32.500 0.017 0.000 0.715 18 K HN 0.187 nan 8.250 nan 0.000 0.439 19 D N 0.609 121.016 120.400 0.013 0.000 2.265 19 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 19 D C 1.421 177.726 176.300 0.008 0.000 0.977 19 D CA 0.853 54.859 54.000 0.010 0.000 0.871 19 D CB 0.015 40.821 40.800 0.010 0.000 0.925 19 D HN 0.233 nan 8.370 nan 0.000 0.485 20 A N -0.696 122.129 122.820 0.008 0.000 2.218 20 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 20 A C 1.780 179.368 177.584 0.006 0.000 1.168 20 A CA 1.015 53.056 52.037 0.006 0.000 0.804 20 A CB -0.042 18.962 19.000 0.006 0.000 0.834 20 A HN 0.227 nan 8.150 nan 0.000 0.482 21 G N -1.216 107.588 108.800 0.007 0.000 2.141 21 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 21 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 21 G C 0.035 174.939 174.900 0.006 0.000 0.982 21 G CA 0.248 45.352 45.100 0.006 0.000 0.662 21 G HN 0.430 nan 8.290 nan 0.000 0.527 22 L N 0.284 121.512 121.223 0.008 0.000 2.375 22 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 22 L C 0.852 177.729 176.870 0.011 0.000 1.107 22 L CA -0.670 54.175 54.840 0.008 0.000 0.806 22 L CB 1.113 43.177 42.059 0.008 0.000 1.146 22 L HN 0.259 nan 8.230 nan 0.000 0.447 23 E N 1.144 121.350 120.200 0.010 0.000 2.313 23 E HA 0.344 4.694 4.350 -0.000 0.000 0.276 23 E C -1.371 175.239 176.600 0.017 0.000 1.031 23 E CA -0.529 55.878 56.400 0.013 0.000 0.857 23 E CB 1.359 31.065 29.700 0.010 0.000 1.040 23 E HN 0.276 nan 8.360 nan 0.000 0.408 24 V N 6.166 126.096 119.914 0.027 0.000 2.409 24 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 24 V C -0.283 175.842 176.094 0.052 0.000 1.020 24 V CA -0.821 61.503 62.300 0.040 0.000 0.848 24 V CB 1.328 33.187 31.823 0.060 0.000 0.990 24 V HN 0.609 nan 8.190 nan 0.000 0.430 25 I N 5.385 125.980 120.570 0.041 0.000 2.312 25 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 25 I C -0.774 175.380 176.117 0.061 0.000 1.008 25 I CA -0.519 60.810 61.300 0.048 0.000 1.226 25 I CB 0.892 38.901 38.000 0.015 0.000 1.371 25 I HN 0.651 nan 8.210 nan 0.000 0.468 26 Y N 6.452 126.733 120.300 -0.030 0.000 2.464 26 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 26 Y C -0.335 175.534 175.900 -0.051 0.000 0.969 26 Y CA -0.985 57.088 58.100 -0.045 0.000 1.270 26 Y CB 0.956 39.390 38.460 -0.043 0.000 1.103 26 Y HN 0.668 nan 8.280 nan 0.000 0.491 27 E N 5.385 125.516 120.200 -0.115 0.000 2.502 27 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 27 E C -1.281 175.195 176.600 -0.207 0.000 0.974 27 E CA -0.556 55.829 56.400 -0.025 0.000 0.795 27 E CB 0.827 30.530 29.700 0.005 0.000 1.385 27 E HN 0.770 nan 8.360 nan 0.000 0.400 28 E N 2.510 122.562 120.200 -0.248 0.000 2.398 28 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 28 E C -0.746 175.716 176.600 -0.230 0.000 1.046 28 E CA -0.399 55.714 56.400 -0.479 0.000 0.908 28 E CB 0.174 29.498 29.700 -0.627 0.000 0.963 28 E HN 0.454 nan 8.360 nan 0.000 0.431 29 Y N -1.665 118.606 120.300 -0.050 0.000 2.981 29 Y HA -0.178 4.372 4.550 -0.000 0.000 0.204 29 Y C -2.123 173.767 175.900 -0.016 0.000 1.265 29 Y CA -0.218 57.866 58.100 -0.026 0.000 0.941 29 Y CB -2.555 35.899 38.460 -0.011 0.000 1.254 29 Y HN 0.522 nan 8.280 nan 0.000 0.469 30 P HA 0.204 nan 4.420 nan 0.000 0.274 30 P C 0.256 177.589 177.300 0.055 0.000 1.231 30 P CA -0.306 62.826 63.100 0.053 0.000 0.790 30 P CB 0.875 32.584 31.700 0.015 0.000 0.951 31 D N -0.614 119.810 120.400 0.040 0.000 2.398 31 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 31 D C 1.054 177.367 176.300 0.021 0.000 1.227 31 D CA -0.323 53.695 54.000 0.030 0.000 0.980 31 D CB 0.349 41.163 40.800 0.023 0.000 1.106 31 D HN 0.474 nan 8.370 nan 0.000 0.493 32 E N -0.561 119.649 120.200 0.016 0.000 2.058 32 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 32 E C 1.096 177.701 176.600 0.009 0.000 0.997 32 E CA 1.361 57.768 56.400 0.012 0.000 0.801 32 E CB 0.025 29.730 29.700 0.009 0.000 0.746 32 E HN 0.437 nan 8.360 nan 0.000 0.450 33 D N -0.055 120.351 120.400 0.009 0.000 2.106 33 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 33 D C 2.110 178.414 176.300 0.008 0.000 0.997 33 D CA 1.261 55.266 54.000 0.008 0.000 0.834 33 D CB -0.263 40.542 40.800 0.008 0.000 0.956 33 D HN 0.044 nan 8.370 nan 0.000 0.448 34 R N 0.594 121.100 120.500 0.010 0.000 2.092 34 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 34 R C 2.180 178.484 176.300 0.005 0.000 1.119 34 R CA 0.732 56.837 56.100 0.009 0.000 0.970 34 R CB -0.963 29.345 30.300 0.013 0.000 0.864 34 R HN 0.157 nan 8.270 nan 0.000 0.440 35 L N -0.044 121.182 121.223 0.005 0.000 2.012 35 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 35 L C 2.059 178.928 176.870 -0.001 0.000 1.073 35 L CA 1.659 56.498 54.840 -0.000 0.000 0.748 35 L CB -0.708 41.353 42.059 0.003 0.000 0.891 35 L HN 0.089 nan 8.230 nan 0.000 0.431 36 V N -0.423 119.492 119.914 0.001 0.000 2.453 36 V HA -0.284 3.835 4.120 -0.000 0.000 0.252 36 V C 2.548 178.642 176.094 0.000 0.000 1.068 36 V CA 1.884 64.184 62.300 0.001 0.000 1.070 36 V CB -0.665 31.159 31.823 0.002 0.000 0.664 36 V HN 0.510 nan 8.190 nan 0.000 0.461 37 E N -0.392 119.808 120.200 0.001 0.000 2.371 37 E HA 0.008 4.357 4.350 -0.000 0.000 0.194 37 E C 1.856 178.456 176.600 -0.000 0.000 1.012 37 E CA 0.595 56.996 56.400 0.001 0.000 0.860 37 E CB -0.033 29.669 29.700 0.003 0.000 0.811 37 E HN 0.572 nan 8.360 nan 0.000 0.502 38 L N -0.335 120.886 121.223 -0.003 0.000 2.477 38 L HA 0.054 4.394 4.340 -0.000 0.000 0.220 38 L C 1.743 178.608 176.870 -0.008 0.000 1.106 38 L CA 0.424 55.261 54.840 -0.006 0.000 0.851 38 L CB 0.235 42.288 42.059 -0.011 0.000 0.994 38 L HN 0.132 nan 8.230 nan 0.000 0.462 39 V N -3.086 116.823 119.914 -0.007 0.000 3.647 39 V HA -0.022 4.098 4.120 -0.000 0.000 0.279 39 V C 2.180 178.271 176.094 -0.005 0.000 1.314 39 V CA 0.318 62.614 62.300 -0.008 0.000 1.125 39 V CB -0.553 31.265 31.823 -0.008 0.000 0.907 39 V HN 0.458 nan 8.190 nan 0.000 0.434 40 K N 1.247 121.645 120.400 -0.003 0.000 2.103 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 40 K C 1.281 177.879 176.600 -0.002 0.000 1.048 40 K CA 2.291 58.577 56.287 -0.002 0.000 0.930 40 K CB -0.286 32.213 32.500 -0.001 0.000 0.716 40 K HN 0.501 nan 8.250 nan 0.000 0.444 41 D N 1.140 121.538 120.400 -0.002 0.000 2.571 41 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 41 D C -0.774 175.524 176.300 -0.002 0.000 1.267 41 D CA -0.457 53.542 54.000 -0.002 0.000 0.823 41 D CB 0.936 41.736 40.800 -0.000 0.000 1.056 41 D HN 0.186 nan 8.370 nan 0.000 0.494 42 V N -1.730 118.182 119.914 -0.004 0.000 2.630 42 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 42 V C 0.795 176.885 176.094 -0.005 0.000 1.046 42 V CA -0.576 61.721 62.300 -0.005 0.000 0.934 42 V CB 2.086 33.903 31.823 -0.009 0.000 1.003 42 V HN -0.229 nan 8.190 nan 0.000 0.451 43 E N 2.333 122.530 120.200 -0.005 0.000 2.400 43 E HA 0.545 4.895 4.350 -0.000 0.000 0.195 43 E C 0.547 177.144 176.600 -0.006 0.000 1.012 43 E CA 1.087 57.485 56.400 -0.005 0.000 0.875 43 E CB 0.715 30.413 29.700 -0.003 0.000 0.859 43 E HN 1.126 nan 8.360 nan 0.000 0.498 44 A N 0.054 122.869 122.820 -0.008 0.000 2.606 44 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 44 A C -1.403 176.171 177.584 -0.017 0.000 1.082 44 A CA -0.673 51.357 52.037 -0.011 0.000 0.685 44 A CB 1.178 20.173 19.000 -0.009 0.000 1.284 44 A HN 0.063 nan 8.150 nan 0.000 0.408 45 I N 1.243 121.801 120.570 -0.019 0.000 2.533 45 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 45 I C -1.025 175.072 176.117 -0.032 0.000 1.056 45 I CA -0.330 60.952 61.300 -0.029 0.000 1.057 45 I CB 2.042 40.026 38.000 -0.026 0.000 1.240 45 I HN 0.499 nan 8.210 nan 0.000 0.423 46 I N 6.765 127.305 120.570 -0.049 0.000 2.406 46 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 46 I C -0.418 175.659 176.117 -0.066 0.000 0.999 46 I CA -0.827 60.444 61.300 -0.047 0.000 1.124 46 I CB 1.841 39.813 38.000 -0.046 0.000 1.289 46 I HN 0.308 nan 8.210 nan 0.000 0.441 47 V N 3.876 123.769 119.914 -0.036 0.000 3.102 47 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 47 V C -0.142 175.957 176.094 0.008 0.000 1.135 47 V CA -0.899 61.386 62.300 -0.024 0.000 1.022 47 V CB 2.288 34.112 31.823 0.001 0.000 1.056 47 V HN 0.635 nan 8.190 nan 0.000 0.436 48 R N 1.131 121.659 120.500 0.047 0.000 2.103 48 R HA 0.382 4.722 4.340 -0.000 0.000 0.155 48 R C 2.150 178.490 176.300 0.067 0.000 1.173 48 R CA 0.519 56.660 56.100 0.068 0.000 1.504 48 R CB -0.653 29.716 30.300 0.114 0.000 1.742 48 R HN 0.973 nan 8.270 nan 0.000 0.595 49 S N 0.429 116.168 115.700 0.065 0.000 2.474 49 S HA -0.093 4.376 4.470 -0.000 0.000 0.235 49 S C 0.455 175.078 174.600 0.038 0.000 0.997 49 S CA 0.769 58.988 58.200 0.032 0.000 0.949 49 S CB -0.299 62.901 63.200 -0.000 0.000 0.766 49 S HN 0.462 nan 8.310 nan 0.000 0.517 50 K N -0.193 120.264 120.400 0.096 0.000 2.522 50 K HA 0.667 4.987 4.320 -0.000 0.000 0.275 50 K C -3.462 173.286 176.600 0.246 0.000 1.006 50 K CA -2.600 53.757 56.287 0.117 0.000 0.890 50 K CB 0.950 33.461 32.500 0.019 0.000 1.475 50 K HN -0.124 nan 8.250 nan 0.000 0.441 51 P HA 0.111 nan 4.420 nan 0.000 0.289 51 P C -1.063 176.271 177.300 0.057 0.000 1.299 51 P CA -0.524 62.651 63.100 0.124 0.000 0.766 51 P CB 0.440 32.204 31.700 0.107 0.000 1.226 52 K N 0.001 120.422 120.400 0.035 0.000 2.312 52 K HA 0.273 4.593 4.320 -0.000 0.000 0.287 52 K C -0.582 176.028 176.600 0.016 0.000 1.062 52 K CA -0.526 55.773 56.287 0.020 0.000 0.934 52 K CB 0.377 32.884 32.500 0.013 0.000 1.027 52 K HN 0.154 nan 8.250 nan 0.000 0.478 53 V N 4.623 124.544 119.914 0.012 0.000 2.267 53 V HA -0.003 4.117 4.120 -0.000 0.000 0.254 53 V C 0.846 176.943 176.094 0.005 0.000 1.144 53 V CA -0.478 61.826 62.300 0.006 0.000 0.992 53 V CB -0.224 31.601 31.823 0.004 0.000 1.199 53 V HN 0.848 nan 8.190 nan 0.000 0.493 54 T N 1.244 115.800 114.554 0.005 0.000 2.788 54 T HA 0.230 4.580 4.350 -0.000 0.000 0.280 54 T C 1.293 175.994 174.700 0.002 0.000 0.984 54 T CA -0.319 61.783 62.100 0.003 0.000 0.972 54 T CB 1.188 70.058 68.868 0.004 0.000 1.039 54 T HN 0.476 nan 8.240 nan 0.000 0.530 55 R N 0.053 120.554 120.500 0.001 0.000 2.081 55 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 55 R C 2.645 178.945 176.300 0.000 0.000 1.131 55 R CA 1.313 57.414 56.100 0.000 0.000 0.960 55 R CB -0.318 29.982 30.300 0.000 0.000 0.856 55 R HN 0.779 nan 8.270 nan 0.000 0.436 56 R N 0.290 120.790 120.500 0.001 0.000 2.103 56 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 56 R C 2.027 178.327 176.300 0.001 0.000 1.142 56 R CA 1.927 58.028 56.100 0.001 0.000 0.960 56 R CB -0.258 30.043 30.300 0.002 0.000 0.858 56 R HN 0.188 nan 8.270 nan 0.000 0.439 57 V N 1.193 121.107 119.914 0.001 0.000 2.295 57 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 57 V C 2.381 178.474 176.094 -0.001 0.000 1.049 57 V CA 1.854 64.154 62.300 0.000 0.000 1.024 57 V CB -0.323 31.501 31.823 0.001 0.000 0.648 57 V HN 0.338 nan 8.190 nan 0.000 0.447 58 I N -0.226 120.343 120.570 -0.001 0.000 2.252 58 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 58 I C 2.386 178.502 176.117 -0.002 0.000 1.102 58 I CA 1.527 62.826 61.300 -0.002 0.000 1.385 58 I CB -0.388 37.611 38.000 -0.002 0.000 1.064 58 I HN 0.365 nan 8.210 nan 0.000 0.414 59 E N 0.269 120.468 120.200 -0.001 0.000 2.472 59 E HA -0.096 4.253 4.350 -0.000 0.000 0.200 59 E C 1.509 178.108 176.600 -0.001 0.000 1.046 59 E CA 0.570 56.969 56.400 -0.001 0.000 0.871 59 E CB 0.057 29.756 29.700 -0.001 0.000 0.806 59 E HN 0.357 nan 8.360 nan 0.000 0.533 60 S N -0.027 115.672 115.700 -0.001 0.000 2.557 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.223 60 S C 0.354 174.953 174.600 -0.002 0.000 0.969 60 S CA -0.245 57.954 58.200 -0.001 0.000 0.927 60 S CB 1.113 64.313 63.200 -0.001 0.000 0.806 60 S HN 0.172 nan 8.310 nan 0.000 0.489 61 A N 2.899 125.718 122.820 -0.002 0.000 2.644 61 A HA 0.560 4.880 4.320 -0.000 0.000 0.343 61 A C -1.707 175.876 177.584 -0.003 0.000 1.324 61 A CA -1.485 50.550 52.037 -0.003 0.000 0.846 61 A CB 0.588 19.585 19.000 -0.004 0.000 1.128 61 A HN 0.078 nan 8.150 nan 0.000 0.484 62 P HA -0.123 nan 4.420 nan 0.000 0.220 62 P C 0.807 178.105 177.300 -0.002 0.000 1.148 62 P CA 1.296 64.395 63.100 -0.002 0.000 0.803 62 P CB 0.316 32.015 31.700 -0.002 0.000 0.782 63 K N -1.290 119.109 120.400 -0.003 0.000 2.353 63 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 63 K C 0.554 177.152 176.600 -0.004 0.000 1.031 63 K CA -0.587 55.698 56.287 -0.003 0.000 1.079 63 K CB -0.080 32.419 32.500 -0.003 0.000 0.857 63 K HN 0.032 nan 8.250 nan 0.000 0.535 64 L N 2.149 123.369 121.223 -0.004 0.000 2.601 64 L HA -0.107 4.233 4.340 -0.000 0.000 0.277 64 L C 0.824 177.691 176.870 -0.005 0.000 1.219 64 L CA 1.121 55.958 54.840 -0.005 0.000 0.915 64 L CB 0.380 42.436 42.059 -0.005 0.000 1.160 64 L HN -0.021 nan 8.230 nan 0.000 0.494 65 K N 3.047 123.444 120.400 -0.005 0.000 2.329 65 K HA 0.282 4.602 4.320 -0.000 0.000 0.198 65 K C -0.673 175.924 176.600 -0.005 0.000 1.085 65 K CA 0.297 56.581 56.287 -0.005 0.000 0.961 65 K CB 0.899 33.396 32.500 -0.004 0.000 0.971 65 K HN 0.462 nan 8.250 nan 0.000 0.502 66 V N 1.170 121.081 119.914 -0.006 0.000 3.012 66 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 66 V C -1.983 174.106 176.094 -0.007 0.000 1.166 66 V CA -0.871 61.426 62.300 -0.006 0.000 0.974 66 V CB 1.958 33.778 31.823 -0.006 0.000 1.040 66 V HN 0.029 nan 8.190 nan 0.000 0.428 67 I N 5.630 126.196 120.570 -0.007 0.000 2.389 67 I HA 0.796 4.966 4.170 -0.000 0.000 0.288 67 I C 0.176 176.289 176.117 -0.006 0.000 0.999 67 I CA -0.496 60.799 61.300 -0.007 0.000 1.129 67 I CB 1.780 39.777 38.000 -0.005 0.000 1.288 67 I HN 0.817 nan 8.210 nan 0.000 0.444 68 A N 5.845 128.660 122.820 -0.008 0.000 2.342 68 A HA 0.821 5.141 4.320 -0.000 0.000 0.323 68 A C -0.571 177.011 177.584 -0.004 0.000 1.125 68 A CA -0.665 51.369 52.037 -0.006 0.000 0.785 68 A CB 1.318 20.314 19.000 -0.007 0.000 1.221 68 A HN 0.726 nan 8.150 nan 0.000 0.463 69 R N 2.271 122.772 120.500 0.002 0.000 2.310 69 R HA 0.594 4.934 4.340 -0.000 0.000 0.324 69 R C -0.224 176.082 176.300 0.010 0.000 0.955 69 R CA 0.125 56.230 56.100 0.007 0.000 0.830 69 R CB 1.137 31.444 30.300 0.011 0.000 1.154 69 R HN 0.845 nan 8.270 nan 0.000 0.458 70 A N 3.718 126.545 122.820 0.013 0.000 2.981 70 A HA 0.549 4.868 4.320 -0.000 0.000 0.280 70 A C 0.465 178.064 177.584 0.025 0.000 1.743 70 A CA 0.681 52.729 52.037 0.018 0.000 1.430 70 A CB -0.898 18.114 19.000 0.020 0.000 1.085 70 A HN 1.045 nan 8.150 nan 0.000 0.597 71 G N -0.922 107.891 108.800 0.022 0.000 2.403 71 G HA2 0.345 4.305 3.960 -0.000 0.000 0.223 71 G HA3 0.345 4.305 3.960 -0.000 0.000 0.223 71 G C -1.037 173.879 174.900 0.027 0.000 1.287 71 G CA 0.086 45.202 45.100 0.027 0.000 0.982 71 G HN 1.296 nan 8.290 nan 0.000 0.471 72 V N 0.650 120.584 119.914 0.033 0.000 2.581 72 V HA 0.830 4.950 4.120 -0.000 0.000 0.303 72 V C 0.662 176.777 176.094 0.036 0.000 1.041 72 V CA 1.472 63.794 62.300 0.036 0.000 0.907 72 V CB 0.992 32.846 31.823 0.051 0.000 0.994 72 V HN 2.897 nan 8.190 nan 0.000 0.442 73 G N 4.639 113.458 108.800 0.031 0.000 2.721 73 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 73 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 73 G C -0.818 174.096 174.900 0.022 0.000 1.236 73 G CA -0.155 44.963 45.100 0.030 0.000 0.786 73 G HN 1.451 nan 8.290 nan 0.000 0.616 74 L N 0.444 121.678 121.223 0.019 0.000 3.255 74 L HA 0.297 4.637 4.340 -0.000 0.000 0.293 74 L C 1.441 178.319 176.870 0.014 0.000 1.302 74 L CA 0.278 55.127 54.840 0.014 0.000 0.977 74 L CB 0.523 42.588 42.059 0.010 0.000 1.390 74 L HN 0.709 nan 8.230 nan 0.000 0.588 75 D N -0.659 119.751 120.400 0.017 0.000 2.263 75 D HA -0.206 4.434 4.640 -0.000 0.000 0.208 75 D C 1.451 177.758 176.300 0.012 0.000 0.971 75 D CA 1.079 55.088 54.000 0.016 0.000 0.867 75 D CB -0.149 40.663 40.800 0.020 0.000 0.929 75 D HN 0.415 nan 8.370 nan 0.000 0.492 76 N N 0.745 119.453 118.700 0.013 0.000 2.322 76 N HA 0.017 4.756 4.740 -0.000 0.000 0.194 76 N C -0.187 175.330 175.510 0.011 0.000 1.126 76 N CA -0.038 53.020 53.050 0.012 0.000 0.845 76 N CB 0.360 38.856 38.487 0.015 0.000 0.976 76 N HN 0.290 nan 8.380 nan 0.000 0.475 77 I N 0.696 121.272 120.570 0.009 0.000 2.436 77 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 77 I C -0.345 175.775 176.117 0.005 0.000 1.010 77 I CA -0.840 60.464 61.300 0.007 0.000 1.098 77 I CB 2.010 40.014 38.000 0.006 0.000 1.266 77 I HN -0.164 nan 8.210 nan 0.000 0.434 78 D N 6.387 126.789 120.400 0.003 0.000 2.441 78 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 78 D C 1.326 177.626 176.300 0.001 0.000 1.257 78 D CA -0.017 53.984 54.000 0.002 0.000 1.027 78 D CB 0.950 41.751 40.800 0.001 0.000 1.084 78 D HN 0.457 nan 8.370 nan 0.000 0.514 79 V N 1.507 121.422 119.914 0.001 0.000 2.568 79 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 79 V C 1.910 178.003 176.094 -0.002 0.000 1.072 79 V CA 1.046 63.345 62.300 -0.000 0.000 1.084 79 V CB -0.270 31.553 31.823 0.000 0.000 0.676 79 V HN 0.250 nan 8.190 nan 0.000 0.469 80 E N 1.212 121.411 120.200 -0.001 0.000 2.046 80 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 80 E C 2.464 179.063 176.600 -0.002 0.000 0.982 80 E CA 1.663 58.061 56.400 -0.002 0.000 0.800 80 E CB -0.598 29.100 29.700 -0.002 0.000 0.756 80 E HN 0.672 nan 8.360 nan 0.000 0.449 81 A N 1.594 124.413 122.820 -0.002 0.000 1.908 81 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 81 A C 2.430 180.013 177.584 -0.002 0.000 1.181 81 A CA 2.269 54.305 52.037 -0.002 0.000 0.627 81 A CB -0.679 18.320 19.000 -0.001 0.000 0.818 81 A HN 0.270 nan 8.150 nan 0.000 0.445 82 A N -0.141 122.678 122.820 -0.002 0.000 1.865 82 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 82 A C 2.159 179.741 177.584 -0.004 0.000 1.191 82 A CA 2.183 54.218 52.037 -0.003 0.000 0.623 82 A CB -0.580 18.418 19.000 -0.003 0.000 0.826 82 A HN 0.562 nan 8.150 nan 0.000 0.444 83 K N -0.139 120.259 120.400 -0.004 0.000 2.074 83 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 83 K C 1.888 178.486 176.600 -0.004 0.000 1.048 83 K CA 1.847 58.132 56.287 -0.004 0.000 0.926 83 K CB -0.226 32.272 32.500 -0.005 0.000 0.713 83 K HN 0.672 nan 8.250 nan 0.000 0.444 84 E N 0.120 120.318 120.200 -0.004 0.000 2.118 84 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 84 E C 1.571 178.169 176.600 -0.003 0.000 0.992 84 E CA 0.961 57.359 56.400 -0.003 0.000 0.804 84 E CB 0.118 29.816 29.700 -0.003 0.000 0.741 84 E HN 0.172 nan 8.360 nan 0.000 0.458 85 K N -0.445 119.953 120.400 -0.003 0.000 2.444 85 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 85 K C 0.963 177.561 176.600 -0.004 0.000 1.024 85 K CA 0.670 56.955 56.287 -0.003 0.000 1.077 85 K CB 0.791 33.289 32.500 -0.003 0.000 0.833 85 K HN 0.275 nan 8.250 nan 0.000 0.517 86 G N 2.159 110.956 108.800 -0.004 0.000 2.176 86 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 86 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 86 G C 0.026 174.923 174.900 -0.005 0.000 1.024 86 G CA -0.076 45.021 45.100 -0.005 0.000 0.755 86 G HN 0.301 nan 8.290 nan 0.000 0.507 87 I N 0.873 121.440 120.570 -0.005 0.000 2.342 87 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 87 I C 0.790 176.904 176.117 -0.005 0.000 1.010 87 I CA -0.567 60.730 61.300 -0.005 0.000 1.308 87 I CB 0.924 38.921 38.000 -0.004 0.000 1.400 87 I HN 0.149 nan 8.210 nan 0.000 0.488 88 E N 5.012 125.208 120.200 -0.006 0.000 2.373 88 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 88 E C -0.987 175.610 176.600 -0.005 0.000 1.032 88 E CA -0.287 56.109 56.400 -0.006 0.000 0.889 88 E CB 1.635 31.331 29.700 -0.007 0.000 0.984 88 E HN 0.272 nan 8.360 nan 0.000 0.425 89 V N 4.033 123.944 119.914 -0.005 0.000 2.407 89 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 89 V C -0.099 175.993 176.094 -0.004 0.000 1.018 89 V CA -0.670 61.627 62.300 -0.004 0.000 0.842 89 V CB 1.262 33.083 31.823 -0.003 0.000 0.996 89 V HN 0.490 nan 8.190 nan 0.000 0.426 90 V N 2.693 122.605 119.914 -0.003 0.000 2.960 90 V HA 0.906 5.026 4.120 -0.000 0.000 0.315 90 V C -0.669 175.425 176.094 -0.000 0.000 1.087 90 V CA -0.614 61.684 62.300 -0.003 0.000 0.982 90 V CB 2.278 34.098 31.823 -0.005 0.000 1.039 90 V HN 0.891 nan 8.190 nan 0.000 0.437 91 N N 0.949 119.649 118.700 0.000 0.000 3.278 91 N HA 0.814 5.554 4.740 -0.000 0.000 0.307 91 N C -0.791 174.721 175.510 0.004 0.000 1.551 91 N CA -0.391 52.661 53.050 0.004 0.000 0.794 91 N CB 1.631 40.123 38.487 0.008 0.000 1.770 91 N HN 1.350 nan 8.380 nan 0.000 0.612 92 A N -0.212 122.613 122.820 0.008 0.000 3.355 92 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 92 A C -1.925 175.665 177.584 0.011 0.000 0.973 92 A CA -0.989 51.051 52.037 0.006 0.000 0.933 92 A CB 0.372 19.376 19.000 0.007 0.000 1.138 92 A HN 0.614 nan 8.150 nan 0.000 0.490 93 P HA -0.187 nan 4.420 nan 0.000 0.215 93 P C 1.590 178.898 177.300 0.013 0.000 1.157 93 P CA 1.892 65.002 63.100 0.016 0.000 0.863 93 P CB 0.186 31.894 31.700 0.013 0.000 0.787 94 A N 0.649 123.470 122.820 0.002 0.000 2.084 94 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 94 A C 2.487 180.074 177.584 0.005 0.000 1.161 94 A CA 2.048 54.084 52.037 -0.002 0.000 0.653 94 A CB -1.512 17.481 19.000 -0.012 0.000 0.802 94 A HN 0.268 nan 8.150 nan 0.000 0.457 95 A N 0.026 122.850 122.820 0.007 0.000 1.972 95 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 95 A C 2.215 179.809 177.584 0.016 0.000 1.169 95 A CA 2.090 54.132 52.037 0.009 0.000 0.635 95 A CB -0.563 18.443 19.000 0.009 0.000 0.810 95 A HN 1.113 nan 8.150 nan 0.000 0.446 96 S N -1.774 113.941 115.700 0.025 0.000 2.578 96 S HA 0.179 4.648 4.470 -0.000 0.000 0.231 96 S C 1.375 175.997 174.600 0.036 0.000 0.994 96 S CA 0.590 58.810 58.200 0.035 0.000 0.956 96 S CB 0.093 63.322 63.200 0.047 0.000 0.870 96 S HN 0.325 nan 8.310 nan 0.000 0.494 97 S N 2.833 118.549 115.700 0.027 0.000 2.365 97 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 97 S C 1.958 176.570 174.600 0.020 0.000 1.039 97 S CA 1.714 59.928 58.200 0.022 0.000 1.033 97 S CB -0.387 62.822 63.200 0.014 0.000 0.887 97 S HN 0.581 nan 8.310 nan 0.000 0.447 98 R N 1.714 122.226 120.500 0.021 0.000 2.081 98 R HA 0.071 4.411 4.340 -0.000 0.000 0.235 98 R C 2.298 178.614 176.300 0.026 0.000 1.131 98 R CA 1.808 57.920 56.100 0.019 0.000 0.960 98 R CB -0.988 29.324 30.300 0.020 0.000 0.856 98 R HN 0.282 nan 8.270 nan 0.000 0.436 99 S N -0.585 115.134 115.700 0.033 0.000 2.383 99 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 99 S C 1.857 176.490 174.600 0.054 0.000 1.026 99 S CA 1.250 59.475 58.200 0.042 0.000 0.981 99 S CB -0.154 63.073 63.200 0.045 0.000 0.818 99 S HN 0.154 nan 8.310 nan 0.000 0.472 100 V N 1.924 121.873 119.914 0.058 0.000 2.358 100 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 100 V C 2.631 178.773 176.094 0.080 0.000 1.047 100 V CA 1.576 63.922 62.300 0.077 0.000 1.035 100 V CB -1.199 30.677 31.823 0.089 0.000 0.658 100 V HN 0.522 nan 8.190 nan 0.000 0.452 101 A N -0.298 122.548 122.820 0.042 0.000 1.902 101 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 101 A C 2.191 179.804 177.584 0.048 0.000 1.181 101 A CA 1.945 53.992 52.037 0.016 0.000 0.623 101 A CB -0.489 18.487 19.000 -0.039 0.000 0.818 101 A HN 0.608 nan 8.150 nan 0.000 0.443 102 E N -0.908 119.321 120.200 0.049 0.000 2.110 102 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 102 E C 1.925 178.574 176.600 0.082 0.000 0.988 102 E CA 1.142 57.580 56.400 0.063 0.000 0.804 102 E CB -0.218 29.512 29.700 0.050 0.000 0.745 102 E HN 0.506 nan 8.360 nan 0.000 0.458 103 L N 0.904 122.173 121.223 0.078 0.000 2.056 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 103 L C 2.200 179.123 176.870 0.088 0.000 1.078 103 L CA 1.898 56.787 54.840 0.081 0.000 0.749 103 L CB -0.599 41.505 42.059 0.074 0.000 0.901 103 L HN 0.017 nan 8.230 nan 0.000 0.433 104 A N -1.077 121.800 122.820 0.096 0.000 1.908 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 104 A C 2.260 179.894 177.584 0.082 0.000 1.181 104 A CA 2.215 54.312 52.037 0.099 0.000 0.627 104 A CB -1.156 17.957 19.000 0.188 0.000 0.818 104 A HN 0.311 nan 8.150 nan 0.000 0.445 105 V N -0.212 119.759 119.914 0.096 0.000 2.427 105 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 105 V C 2.784 179.014 176.094 0.227 0.000 1.051 105 V CA 1.815 64.180 62.300 0.108 0.000 1.048 105 V CB -1.375 30.534 31.823 0.144 0.000 0.666 105 V HN 0.625 nan 8.190 nan 0.000 0.456 106 G N -0.199 108.729 108.800 0.214 0.000 2.418 106 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 106 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 106 G C 1.592 176.607 174.900 0.191 0.000 1.158 106 G CA 0.829 46.067 45.100 0.229 0.000 0.771 106 G HN 0.457 nan 8.290 nan 0.000 0.545 107 L N -0.196 121.098 121.223 0.119 0.000 2.046 107 L HA -0.035 4.304 4.340 -0.000 0.000 0.208 107 L C 2.886 179.793 176.870 0.061 0.000 1.077 107 L CA 1.359 56.247 54.840 0.081 0.000 0.747 107 L CB -0.338 41.748 42.059 0.046 0.000 0.896 107 L HN 0.299 nan 8.230 nan 0.000 0.432 108 M N -0.590 119.024 119.600 0.023 0.000 2.080 108 M HA -0.274 4.206 4.480 -0.000 0.000 0.260 108 M C 2.269 178.527 176.300 -0.069 0.000 1.068 108 M CA 2.077 57.336 55.300 -0.069 0.000 1.109 108 M CB -0.172 32.329 32.600 -0.166 0.000 1.342 108 M HN 0.057 nan 8.290 nan 0.000 0.405 109 F N -0.444 119.511 119.950 0.009 0.000 2.134 109 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 109 F C 2.966 178.773 175.800 0.011 0.000 1.097 109 F CA 1.777 59.782 58.000 0.008 0.000 1.264 109 F CB -0.682 38.323 39.000 0.009 0.000 1.001 109 F HN 0.252 nan 8.300 nan 0.000 0.479 110 S N -0.247 115.581 115.700 0.214 0.000 2.382 110 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 110 S C 2.076 176.733 174.600 0.095 0.000 1.027 110 S CA 1.355 59.636 58.200 0.135 0.000 0.991 110 S CB -0.451 62.815 63.200 0.111 0.000 0.823 110 S HN 0.095 nan 8.310 nan 0.000 0.469 111 V N 1.830 121.782 119.914 0.064 0.000 2.283 111 V HA -0.016 4.104 4.120 -0.000 0.000 0.243 111 V C 2.861 178.960 176.094 0.009 0.000 1.039 111 V CA 1.601 63.916 62.300 0.026 0.000 1.016 111 V CB -1.353 30.468 31.823 -0.002 0.000 0.650 111 V HN 0.574 nan 8.190 nan 0.000 0.449 112 A N -0.322 122.499 122.820 0.002 0.000 1.940 112 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 112 A C 2.125 179.722 177.584 0.022 0.000 1.176 112 A CA 1.529 53.560 52.037 -0.011 0.000 0.631 112 A CB -0.294 18.676 19.000 -0.049 0.000 0.814 112 A HN 0.400 nan 8.150 nan 0.000 0.446 113 R N -1.281 119.259 120.500 0.067 0.000 2.432 113 R HA 0.197 4.536 4.340 -0.000 0.000 0.260 113 R C -0.309 176.032 176.300 0.069 0.000 0.935 113 R CA 0.085 56.228 56.100 0.073 0.000 1.080 113 R CB -0.273 30.095 30.300 0.113 0.000 1.155 113 R HN 0.584 nan 8.270 nan 0.000 0.531 114 K N 0.431 120.871 120.400 0.067 0.000 3.077 114 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 114 K C 0.848 177.543 176.600 0.158 0.000 1.008 114 K CA 0.278 56.630 56.287 0.109 0.000 0.740 114 K CB -1.491 31.063 32.500 0.090 0.000 1.273 114 K HN 0.201 nan 8.250 nan 0.000 0.477 115 I N -0.669 119.967 120.570 0.111 0.000 2.277 115 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 115 I C 2.527 178.687 176.117 0.072 0.000 1.094 115 I CA 1.414 62.758 61.300 0.074 0.000 1.393 115 I CB -0.255 37.782 38.000 0.061 0.000 1.078 115 I HN 0.499 nan 8.210 nan 0.000 0.417 116 A N 0.954 123.833 122.820 0.098 0.000 1.902 116 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 116 A C 2.237 179.881 177.584 0.100 0.000 1.181 116 A CA 1.427 53.515 52.037 0.086 0.000 0.623 116 A CB -0.973 18.087 19.000 0.100 0.000 0.818 116 A HN 0.443 nan 8.150 nan 0.000 0.443 117 F N 1.205 121.157 119.950 0.004 0.000 2.046 117 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 117 F C 2.521 178.306 175.800 -0.024 0.000 1.123 117 F CA 1.595 59.594 58.000 -0.002 0.000 1.199 117 F CB -0.690 38.310 39.000 0.001 0.000 0.972 117 F HN 0.238 nan 8.300 nan 0.000 0.474 118 A N -0.402 122.365 122.820 -0.088 0.000 1.940 118 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 118 A C 1.890 179.331 177.584 -0.238 0.000 1.176 118 A CA 2.111 53.999 52.037 -0.248 0.000 0.631 118 A CB -1.370 17.572 19.000 -0.096 0.000 0.814 118 A HN 0.615 nan 8.150 nan 0.000 0.446 119 D N -1.093 119.227 120.400 -0.133 0.000 2.117 119 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 119 D C 2.140 178.373 176.300 -0.112 0.000 0.982 119 D CA 1.333 55.274 54.000 -0.099 0.000 0.828 119 D CB -0.106 40.667 40.800 -0.045 0.000 0.967 119 D HN 0.424 nan 8.370 nan 0.000 0.464 120 R N -0.050 120.375 120.500 -0.126 0.000 2.083 120 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 120 R C 1.914 178.112 176.300 -0.170 0.000 1.137 120 R CA 1.244 57.273 56.100 -0.119 0.000 0.951 120 R CB 0.074 30.317 30.300 -0.096 0.000 0.851 120 R HN 0.021 nan 8.270 nan 0.000 0.434 121 K N 0.239 120.456 120.400 -0.304 0.000 2.057 121 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 121 K C 1.951 178.459 176.600 -0.153 0.000 1.050 121 K CA 1.352 57.466 56.287 -0.289 0.000 0.935 121 K CB -0.351 31.858 32.500 -0.486 0.000 0.715 121 K HN 0.212 nan 8.250 nan 0.000 0.439 122 M N 1.202 120.717 119.600 -0.143 0.000 2.108 122 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 122 M C 1.744 178.036 176.300 -0.013 0.000 1.066 122 M CA 1.653 56.922 55.300 -0.050 0.000 1.107 122 M CB -0.069 32.494 32.600 -0.061 0.000 1.356 122 M HN -0.032 nan 8.290 nan 0.000 0.406 123 R N -0.303 120.176 120.500 -0.035 0.000 2.280 123 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 123 R C 0.941 177.233 176.300 -0.014 0.000 1.043 123 R CA 1.026 57.116 56.100 -0.017 0.000 1.006 123 R CB -0.243 30.043 30.300 -0.023 0.000 0.885 123 R HN 0.564 nan 8.270 nan 0.000 0.467 124 E N -0.511 119.673 120.200 -0.026 0.000 2.465 124 E HA 0.119 4.468 4.350 -0.000 0.000 0.195 124 E C 0.574 177.175 176.600 0.001 0.000 1.028 124 E CA 0.189 56.578 56.400 -0.018 0.000 0.899 124 E CB 1.002 30.680 29.700 -0.035 0.000 1.032 124 E HN 0.428 nan 8.360 nan 0.000 0.468 125 G N 1.014 109.824 108.800 0.018 0.000 2.159 125 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 125 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 125 G C 0.241 175.180 174.900 0.066 0.000 0.977 125 G CA 0.192 45.317 45.100 0.041 0.000 0.652 125 G HN 0.183 nan 8.290 nan 0.000 0.531 126 V N 0.948 120.893 119.914 0.052 0.000 2.398 126 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 126 V C 0.251 176.425 176.094 0.133 0.000 1.026 126 V CA -0.837 61.507 62.300 0.073 0.000 0.868 126 V CB 1.736 33.560 31.823 0.002 0.000 0.982 126 V HN 0.327 nan 8.190 nan 0.000 0.443 127 W N 5.905 127.185 121.300 -0.034 0.000 2.292 127 W HA 0.531 5.191 4.660 -0.000 0.000 0.352 127 W C 0.197 176.709 176.519 -0.011 0.000 0.962 127 W CA -0.857 56.473 57.345 -0.025 0.000 1.496 127 W CB 1.197 30.650 29.460 -0.011 0.000 1.381 127 W HN 0.684 nan 8.180 nan 0.000 0.363 128 A N 4.926 127.630 122.820 -0.193 0.000 3.105 128 A HA 0.038 4.358 4.320 -0.000 0.000 0.272 128 A C 1.682 179.190 177.584 -0.128 0.000 1.466 128 A CA -0.133 51.845 52.037 -0.097 0.000 1.101 128 A CB -0.351 18.571 19.000 -0.129 0.000 1.065 128 A HN 0.758 nan 8.150 nan 0.000 0.643 129 K N 1.119 121.373 120.400 -0.243 0.000 2.063 129 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 129 K C 1.777 178.380 176.600 0.004 0.000 1.048 129 K CA 1.865 58.057 56.287 -0.158 0.000 0.928 129 K CB 0.003 32.469 32.500 -0.057 0.000 0.713 129 K HN 0.376 nan 8.250 nan 0.000 0.442 130 K N 1.224 121.661 120.400 0.063 0.000 2.152 130 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 130 K C 1.311 177.951 176.600 0.067 0.000 1.048 130 K CA 1.659 57.990 56.287 0.072 0.000 0.933 130 K CB -0.362 32.190 32.500 0.086 0.000 0.721 130 K HN 0.563 nan 8.250 nan 0.000 0.447 131 E N 0.154 120.414 120.200 0.100 0.000 2.501 131 E HA 0.223 4.573 4.350 -0.000 0.000 0.201 131 E C 0.628 177.301 176.600 0.121 0.000 1.016 131 E CA 0.241 56.707 56.400 0.110 0.000 0.920 131 E CB 0.319 30.126 29.700 0.179 0.000 1.023 131 E HN 0.217 nan 8.360 nan 0.000 0.474 132 A N 1.257 124.146 122.820 0.116 0.000 2.411 132 A HA 0.250 4.570 4.320 -0.000 0.000 0.251 132 A C 0.797 178.401 177.584 0.034 0.000 1.317 132 A CA -0.464 51.633 52.037 0.100 0.000 0.904 132 A CB -0.467 18.568 19.000 0.058 0.000 0.993 132 A HN 0.185 nan 8.150 nan 0.000 0.504 133 M N 1.250 120.861 119.600 0.019 0.000 2.307 133 M HA 0.447 4.926 4.480 -0.000 0.000 0.346 133 M C 0.541 176.839 176.300 -0.003 0.000 1.552 133 M CA 0.054 55.359 55.300 0.008 0.000 1.116 133 M CB -0.020 32.585 32.600 0.007 0.000 1.889 133 M HN 0.244 nan 8.290 nan 0.000 0.460 134 G N 5.234 114.036 108.800 0.004 0.000 3.212 134 G HA2 0.785 4.745 3.960 -0.000 0.000 0.188 134 G HA3 0.785 4.745 3.960 -0.000 0.000 0.188 134 G C -1.022 173.878 174.900 0.001 0.000 1.254 134 G CA -0.585 44.515 45.100 0.000 0.000 0.957 134 G HN 1.036 nan 8.290 nan 0.000 0.596 135 I N -2.582 117.988 120.570 0.001 0.000 2.828 135 I HA 0.701 4.871 4.170 -0.000 0.000 0.302 135 I C -0.764 175.356 176.117 0.005 0.000 1.101 135 I CA -0.956 60.342 61.300 -0.004 0.000 1.031 135 I CB 2.737 40.724 38.000 -0.021 0.000 1.231 135 I HN 0.486 nan 8.210 nan 0.000 0.427 136 E N 3.682 123.885 120.200 0.004 0.000 2.283 136 E HA 0.341 4.690 4.350 -0.000 0.000 0.278 136 E C -0.107 176.484 176.600 -0.014 0.000 1.027 136 E CA -0.527 55.881 56.400 0.014 0.000 0.843 136 E CB 1.523 31.233 29.700 0.016 0.000 1.062 136 E HN 0.802 nan 8.360 nan 0.000 0.401 137 L N 2.879 124.088 121.223 -0.023 0.000 2.307 137 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 137 L C 1.034 177.874 176.870 -0.049 0.000 1.099 137 L CA 0.138 54.932 54.840 -0.077 0.000 0.816 137 L CB -0.083 41.870 42.059 -0.177 0.000 0.952 137 L HN 0.646 nan 8.230 nan 0.000 0.455 138 E N 0.547 120.739 120.200 -0.014 0.000 2.480 138 E HA 0.090 4.440 4.350 -0.000 0.000 0.258 138 E C 1.054 177.643 176.600 -0.019 0.000 0.984 138 E CA 0.845 57.239 56.400 -0.010 0.000 0.930 138 E CB 0.319 30.024 29.700 0.008 0.000 0.936 138 E HN 0.337 nan 8.360 nan 0.000 0.466 139 G N 3.826 112.611 108.800 -0.025 0.000 2.217 139 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 139 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 139 G C 0.104 174.983 174.900 -0.035 0.000 0.990 139 G CA 0.186 45.270 45.100 -0.026 0.000 0.627 139 G HN 0.469 nan 8.290 nan 0.000 0.522 140 K N 1.038 121.412 120.400 -0.043 0.000 2.168 140 K HA 0.548 4.868 4.320 -0.000 0.000 0.258 140 K C 0.279 176.847 176.600 -0.054 0.000 1.010 140 K CA 0.052 56.309 56.287 -0.050 0.000 0.929 140 K CB 0.516 32.978 32.500 -0.062 0.000 0.998 140 K HN 0.139 nan 8.250 nan 0.000 0.479 141 T N 1.934 116.456 114.554 -0.053 0.000 2.767 141 T HA 0.423 4.772 4.350 -0.000 0.000 0.284 141 T C 0.097 174.762 174.700 -0.057 0.000 0.973 141 T CA -0.497 61.570 62.100 -0.055 0.000 0.996 141 T CB 0.537 69.375 68.868 -0.050 0.000 0.927 141 T HN 0.399 nan 8.240 nan 0.000 0.456 142 I N 2.577 123.112 120.570 -0.059 0.000 2.377 142 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 142 I C 0.268 176.362 176.117 -0.039 0.000 0.987 142 I CA -0.601 60.669 61.300 -0.050 0.000 1.185 142 I CB 0.892 38.861 38.000 -0.051 0.000 1.341 142 I HN 0.704 nan 8.210 nan 0.000 0.455 143 G N 8.275 117.061 108.800 -0.024 0.000 2.377 143 G HA2 0.525 4.485 3.960 -0.000 0.000 0.316 143 G HA3 0.525 4.485 3.960 -0.000 0.000 0.316 143 G C -0.644 174.277 174.900 0.036 0.000 1.115 143 G CA -0.498 44.597 45.100 -0.008 0.000 0.952 143 G HN 0.587 nan 8.290 nan 0.000 0.441 144 I N 3.421 124.028 120.570 0.061 0.000 2.297 144 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 144 I C -0.071 176.168 176.117 0.204 0.000 1.033 144 I CA -0.404 60.989 61.300 0.156 0.000 1.253 144 I CB 1.385 39.486 38.000 0.167 0.000 1.396 144 I HN 0.253 nan 8.210 nan 0.000 0.476 145 I N 6.402 127.102 120.570 0.217 0.000 2.291 145 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 145 I C 0.586 176.864 176.117 0.269 0.000 1.050 145 I CA -0.181 61.274 61.300 0.259 0.000 1.245 145 I CB 0.840 38.949 38.000 0.182 0.000 1.405 145 I HN 0.858 nan 8.210 nan 0.000 0.478 146 G N 5.566 114.541 108.800 0.291 0.000 2.798 146 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.658 146 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.658 146 G C -0.795 174.317 174.900 0.354 0.000 1.148 146 G CA -0.905 44.359 45.100 0.273 0.000 1.200 146 G HN 0.466 nan 8.290 nan 0.000 0.519 147 F N 3.743 123.794 119.950 0.169 0.000 2.509 147 F HA 0.599 5.126 4.527 -0.000 0.000 0.344 147 F C 0.910 176.801 175.800 0.153 0.000 1.197 147 F CA -0.147 57.958 58.000 0.175 0.000 1.294 147 F CB 0.051 39.203 39.000 0.254 0.000 1.643 147 F HN 0.574 nan 8.300 nan 0.000 0.596 148 G N 2.685 111.472 108.800 -0.022 0.000 3.099 148 G HA2 0.217 4.176 3.960 -0.000 0.000 0.151 148 G HA3 0.217 4.176 3.960 -0.000 0.000 0.151 148 G C 0.979 175.783 174.900 -0.161 0.000 1.265 148 G CA -0.556 44.484 45.100 -0.100 0.000 0.981 148 G HN 0.294 nan 8.290 nan 0.000 0.601 149 R N -0.864 119.582 120.500 -0.090 0.000 2.080 149 R HA -0.004 4.336 4.340 -0.000 0.000 0.236 149 R C 2.549 178.827 176.300 -0.035 0.000 1.137 149 R CA 1.493 57.551 56.100 -0.070 0.000 0.943 149 R CB -0.472 29.804 30.300 -0.040 0.000 0.846 149 R HN 0.426 nan 8.270 nan 0.000 0.431 150 I N -0.320 120.224 120.570 -0.042 0.000 2.286 150 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 150 I C 2.554 178.510 176.117 -0.267 0.000 1.104 150 I CA 1.192 62.428 61.300 -0.107 0.000 1.397 150 I CB -0.637 37.337 38.000 -0.044 0.000 1.072 150 I HN 0.323 nan 8.210 nan 0.000 0.417 151 G N 0.353 109.021 108.800 -0.221 0.000 2.440 151 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 151 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 151 G C 1.644 176.543 174.900 -0.002 0.000 1.154 151 G CA 0.863 45.877 45.100 -0.143 0.000 0.767 151 G HN 0.370 nan 8.290 nan 0.000 0.552 152 Y N 1.123 121.265 120.300 -0.264 0.000 2.128 152 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 152 Y C 3.038 178.891 175.900 -0.079 0.000 1.154 152 Y CA 2.235 60.183 58.100 -0.253 0.000 1.149 152 Y CB -0.148 38.069 38.460 -0.406 0.000 0.976 152 Y HN 0.146 nan 8.280 nan 0.000 0.505 153 Q N -0.235 119.524 119.800 -0.068 0.000 2.096 153 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 153 Q C 2.541 178.450 176.000 -0.151 0.000 0.982 153 Q CA 1.711 57.438 55.803 -0.125 0.000 0.850 153 Q CB -0.925 27.791 28.738 -0.036 0.000 0.901 153 Q HN 0.487 nan 8.270 nan 0.000 0.422 154 V N 1.220 121.044 119.914 -0.151 0.000 2.343 154 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 154 V C 2.393 178.436 176.094 -0.086 0.000 1.051 154 V CA 1.701 63.934 62.300 -0.112 0.000 1.036 154 V CB -1.088 30.643 31.823 -0.153 0.000 0.654 154 V HN 0.333 nan 8.190 nan 0.000 0.451 155 A N -0.603 122.170 122.820 -0.077 0.000 1.908 155 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 155 A C 2.324 179.819 177.584 -0.147 0.000 1.181 155 A CA 2.155 54.150 52.037 -0.070 0.000 0.627 155 A CB -0.500 18.529 19.000 0.049 0.000 0.818 155 A HN 0.507 nan 8.150 nan 0.000 0.445 156 K N -0.605 119.636 120.400 -0.265 0.000 2.044 156 K HA -0.132 4.187 4.320 -0.000 0.000 0.210 156 K C 1.798 178.328 176.600 -0.116 0.000 1.049 156 K CA 1.823 57.967 56.287 -0.239 0.000 0.927 156 K CB -0.327 31.993 32.500 -0.300 0.000 0.713 156 K HN 0.580 nan 8.250 nan 0.000 0.443 157 I N 0.265 120.783 120.570 -0.087 0.000 2.353 157 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 157 I C 2.387 178.490 176.117 -0.023 0.000 1.119 157 I CA 0.794 62.076 61.300 -0.031 0.000 1.417 157 I CB -0.296 37.702 38.000 -0.003 0.000 1.078 157 I HN 0.173 nan 8.210 nan 0.000 0.421 158 A N 1.033 123.826 122.820 -0.045 0.000 1.883 158 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 158 A C 2.060 179.617 177.584 -0.044 0.000 1.186 158 A CA 2.366 54.373 52.037 -0.049 0.000 0.624 158 A CB -0.860 18.105 19.000 -0.058 0.000 0.822 158 A HN 0.406 nan 8.150 nan 0.000 0.444 159 N N -0.000 118.668 118.700 -0.053 0.000 2.205 159 N HA -0.080 4.659 4.740 -0.000 0.000 0.186 159 N C 1.642 177.136 175.510 -0.027 0.000 1.015 159 N CA 1.478 54.500 53.050 -0.046 0.000 0.862 159 N CB -0.341 38.112 38.487 -0.058 0.000 0.986 159 N HN 0.432 nan 8.380 nan 0.000 0.429 160 A N -0.234 122.575 122.820 -0.019 0.000 2.015 160 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 160 A C 1.853 179.449 177.584 0.021 0.000 1.163 160 A CA 0.747 52.786 52.037 0.002 0.000 0.646 160 A CB -0.343 18.663 19.000 0.011 0.000 0.806 160 A HN 0.313 nan 8.150 nan 0.000 0.448 161 L N -1.075 120.160 121.223 0.020 0.000 2.592 161 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 161 L C 1.494 178.368 176.870 0.007 0.000 1.127 161 L CA 0.417 55.278 54.840 0.034 0.000 0.884 161 L CB -0.198 41.874 42.059 0.022 0.000 1.065 161 L HN 0.538 nan 8.230 nan 0.000 0.457 162 G N 0.626 109.422 108.800 -0.006 0.000 2.176 162 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.252 162 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.252 162 G C 0.180 175.064 174.900 -0.027 0.000 1.024 162 G CA 0.098 45.190 45.100 -0.014 0.000 0.755 162 G HN 0.280 nan 8.290 nan 0.000 0.507 163 M N -0.255 119.322 119.600 -0.038 0.000 2.342 163 M HA 0.308 4.788 4.480 -0.000 0.000 0.332 163 M C 0.560 176.828 176.300 -0.053 0.000 1.166 163 M CA -0.808 54.462 55.300 -0.051 0.000 1.086 163 M CB 0.918 33.479 32.600 -0.066 0.000 1.541 163 M HN 0.142 nan 8.290 nan 0.000 0.462 164 N N 2.086 120.753 118.700 -0.055 0.000 2.442 164 N HA 0.311 5.051 4.740 -0.000 0.000 0.265 164 N C -1.495 173.971 175.510 -0.073 0.000 1.138 164 N CA 0.108 53.121 53.050 -0.060 0.000 0.956 164 N CB 0.345 38.800 38.487 -0.053 0.000 1.067 164 N HN 0.498 nan 8.380 nan 0.000 0.474 165 I N 4.235 124.750 120.570 -0.092 0.000 2.321 165 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 165 I C -0.314 175.714 176.117 -0.148 0.000 0.998 165 I CA -0.658 60.572 61.300 -0.118 0.000 1.227 165 I CB 0.905 38.820 38.000 -0.141 0.000 1.368 165 I HN 0.306 nan 8.210 nan 0.000 0.466 166 L N 7.551 128.698 121.223 -0.127 0.000 2.322 166 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 166 L C -0.770 176.015 176.870 -0.141 0.000 1.014 166 L CA -0.680 54.082 54.840 -0.129 0.000 0.815 166 L CB 1.748 43.768 42.059 -0.066 0.000 1.247 166 L HN 0.434 nan 8.230 nan 0.000 0.421 167 L N 3.329 124.418 121.223 -0.223 0.000 2.362 167 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 167 L C -1.280 175.680 176.870 0.150 0.000 1.002 167 L CA -0.833 53.893 54.840 -0.190 0.000 0.818 167 L CB 2.035 43.625 42.059 -0.781 0.000 1.298 167 L HN 0.400 nan 8.230 nan 0.000 0.420 168 Y N 2.228 122.603 120.300 0.126 0.000 2.322 168 Y HA 0.518 5.068 4.550 -0.000 0.000 0.324 168 Y C -1.600 174.416 175.900 0.193 0.000 1.027 168 Y CA -0.614 57.592 58.100 0.177 0.000 1.179 168 Y CB 1.303 39.811 38.460 0.080 0.000 1.136 168 Y HN 0.551 nan 8.280 nan 0.000 0.449 169 D N 8.455 128.615 120.400 -0.400 0.000 2.855 169 D HA 0.292 4.931 4.640 -0.000 0.000 0.241 169 D C -2.192 173.765 176.300 -0.572 0.000 1.277 169 D CA -1.996 51.770 54.000 -0.388 0.000 0.918 169 D CB 3.051 43.904 40.800 0.088 0.000 1.462 169 D HN 0.314 nan 8.370 nan 0.000 0.559 170 P HA -0.120 nan 4.420 nan 0.000 0.218 170 P C -0.122 176.626 177.300 -0.920 0.000 1.146 170 P CA 1.114 63.736 63.100 -0.797 0.000 0.813 170 P CB 0.022 31.174 31.700 -0.913 0.000 0.778 171 Y N 0.304 120.496 120.300 -0.179 0.000 2.837 171 Y HA 0.357 4.907 4.550 -0.000 0.000 0.356 171 Y C -2.184 173.612 175.900 -0.174 0.000 1.035 171 Y CA -3.511 54.499 58.100 -0.149 0.000 1.165 171 Y CB 0.119 38.530 38.460 -0.081 0.000 1.147 171 Y HN -0.028 nan 8.280 nan 0.000 0.628 172 P HA -0.004 nan 4.420 nan 0.000 0.271 172 P C -0.140 177.037 177.300 -0.205 0.000 1.220 172 P CA 0.041 62.751 63.100 -0.650 0.000 0.768 172 P CB 0.999 31.639 31.700 -1.766 0.000 0.848 173 N N 3.713 122.555 118.700 0.238 0.000 2.558 173 N HA 0.004 4.744 4.740 -0.000 0.000 0.233 173 N C 0.899 176.673 175.510 0.439 0.000 1.038 173 N CA -0.121 53.101 53.050 0.286 0.000 0.934 173 N CB 0.375 39.020 38.487 0.263 0.000 1.175 173 N HN 0.199 nan 8.380 nan 0.000 0.512 174 E N 2.143 122.509 120.200 0.277 0.000 2.085 174 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 174 E C 1.122 177.875 176.600 0.256 0.000 0.994 174 E CA 1.112 57.703 56.400 0.317 0.000 0.801 174 E CB 0.144 29.942 29.700 0.164 0.000 0.743 174 E HN 0.771 nan 8.360 nan 0.000 0.453 175 E N 0.934 121.244 120.200 0.184 0.000 2.031 175 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 175 E C 2.203 178.914 176.600 0.185 0.000 0.994 175 E CA 1.061 57.545 56.400 0.140 0.000 0.800 175 E CB 0.043 29.792 29.700 0.082 0.000 0.752 175 E HN 0.071 nan 8.360 nan 0.000 0.447 176 R N -0.165 120.473 120.500 0.229 0.000 2.096 176 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 176 R C 2.367 178.995 176.300 0.546 0.000 1.127 176 R CA 1.105 57.393 56.100 0.314 0.000 0.968 176 R CB -0.265 30.099 30.300 0.108 0.000 0.861 176 R HN 0.223 nan 8.270 nan 0.000 0.440 177 A N 1.111 124.237 122.820 0.511 0.000 1.933 177 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 177 A C 2.005 179.621 177.584 0.053 0.000 1.175 177 A CA 1.399 53.501 52.037 0.108 0.000 0.628 177 A CB -0.328 18.521 19.000 -0.251 0.000 0.814 177 A HN 0.221 nan 8.150 nan 0.000 0.444 178 K N -0.049 120.422 120.400 0.118 0.000 2.148 178 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 178 K C 1.726 178.376 176.600 0.083 0.000 1.050 178 K CA 1.432 57.763 56.287 0.074 0.000 0.942 178 K CB -0.146 32.404 32.500 0.084 0.000 0.724 178 K HN 0.638 nan 8.250 nan 0.000 0.446 179 E N 0.165 120.453 120.200 0.146 0.000 2.204 179 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 179 E C 1.486 178.144 176.600 0.097 0.000 0.990 179 E CA 1.399 57.887 56.400 0.146 0.000 0.821 179 E CB 0.188 30.033 29.700 0.242 0.000 0.750 179 E HN 0.300 nan 8.360 nan 0.000 0.477 180 V N -1.636 118.333 119.914 0.091 0.000 3.376 180 V HA 0.229 4.349 4.120 -0.000 0.000 0.313 180 V C 0.327 176.395 176.094 -0.043 0.000 1.393 180 V CA -0.167 62.131 62.300 -0.003 0.000 1.125 180 V CB -0.258 31.546 31.823 -0.032 0.000 1.037 180 V HN 0.155 nan 8.190 nan 0.000 0.440 181 N N 1.320 119.999 118.700 -0.034 0.000 2.727 181 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 181 N C 0.259 175.694 175.510 -0.125 0.000 1.048 181 N CA 1.049 54.062 53.050 -0.063 0.000 0.714 181 N CB -1.186 37.273 38.487 -0.047 0.000 0.959 181 N HN 1.002 nan 8.380 nan 0.000 0.544 182 G N 0.413 109.090 108.800 -0.205 0.000 2.367 182 G HA2 0.554 4.514 3.960 -0.000 0.000 0.314 182 G HA3 0.554 4.514 3.960 -0.000 0.000 0.314 182 G C -0.463 174.181 174.900 -0.426 0.000 1.130 182 G CA -0.549 44.339 45.100 -0.354 0.000 0.864 182 G HN 0.148 nan 8.290 nan 0.000 0.486 183 K N 1.489 121.669 120.400 -0.366 0.000 2.274 183 K HA 0.336 4.656 4.320 -0.000 0.000 0.262 183 K C -0.957 175.460 176.600 -0.305 0.000 0.961 183 K CA -0.632 55.488 56.287 -0.278 0.000 0.833 183 K CB 1.835 34.260 32.500 -0.125 0.000 1.102 183 K HN 0.329 nan 8.250 nan 0.000 0.436 184 F N 2.076 121.973 119.950 -0.089 0.000 2.456 184 F HA 0.203 4.730 4.527 -0.000 0.000 0.358 184 F C 0.951 176.744 175.800 -0.010 0.000 1.095 184 F CA -0.329 57.634 58.000 -0.062 0.000 1.216 184 F CB 0.713 39.676 39.000 -0.061 0.000 1.125 184 F HN 0.202 nan 8.300 nan 0.000 0.549 185 V N -0.367 119.689 119.914 0.236 0.000 3.182 185 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 185 V C -0.845 175.394 176.094 0.242 0.000 1.240 185 V CA -1.318 61.079 62.300 0.162 0.000 1.063 185 V CB 1.854 33.721 31.823 0.073 0.000 1.076 185 V HN 0.648 nan 8.190 nan 0.000 0.446 186 D N 0.763 121.249 120.400 0.142 0.000 2.360 186 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 186 D C 1.019 177.247 176.300 -0.121 0.000 1.184 186 D CA -0.414 53.657 54.000 0.118 0.000 0.930 186 D CB 1.751 42.570 40.800 0.031 0.000 1.161 186 D HN 0.575 nan 8.370 nan 0.000 0.447 187 L N 0.335 121.207 121.223 -0.584 0.000 2.083 187 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 187 L C 2.319 178.981 176.870 -0.346 0.000 1.083 187 L CA 1.838 56.189 54.840 -0.816 0.000 0.752 187 L CB -0.933 40.460 42.059 -1.111 0.000 0.899 187 L HN 0.694 nan 8.230 nan 0.000 0.433 188 E N -1.268 118.795 120.200 -0.229 0.000 2.031 188 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 188 E C 1.884 178.417 176.600 -0.112 0.000 0.994 188 E CA 1.927 58.240 56.400 -0.145 0.000 0.800 188 E CB -0.161 29.477 29.700 -0.104 0.000 0.752 188 E HN 0.525 nan 8.360 nan 0.000 0.447 189 T N 1.831 116.332 114.554 -0.088 0.000 2.720 189 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 189 T C 1.886 176.548 174.700 -0.062 0.000 1.037 189 T CA 1.321 63.385 62.100 -0.059 0.000 1.144 189 T CB -0.325 68.524 68.868 -0.032 0.000 0.864 189 T HN 0.225 nan 8.240 nan 0.000 0.444 190 L N 0.457 121.637 121.223 -0.072 0.000 1.989 190 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 190 L C 2.298 179.125 176.870 -0.070 0.000 1.071 190 L CA 1.472 56.277 54.840 -0.059 0.000 0.749 190 L CB -0.335 41.697 42.059 -0.046 0.000 0.890 190 L HN 0.250 nan 8.230 nan 0.000 0.431 191 L N -0.283 120.882 121.223 -0.096 0.000 2.042 191 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 191 L C 2.641 179.466 176.870 -0.075 0.000 1.076 191 L CA 1.623 56.411 54.840 -0.088 0.000 0.749 191 L CB -0.448 41.548 42.059 -0.106 0.000 0.893 191 L HN 0.244 nan 8.230 nan 0.000 0.432 192 K N -0.374 119.980 120.400 -0.075 0.000 2.155 192 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 192 K C 1.659 178.225 176.600 -0.056 0.000 1.052 192 K CA 1.046 57.293 56.287 -0.067 0.000 0.948 192 K CB 0.130 32.590 32.500 -0.066 0.000 0.728 192 K HN 0.334 nan 8.250 nan 0.000 0.448 193 E N -0.123 120.046 120.200 -0.052 0.000 2.476 193 E HA 0.082 4.432 4.350 -0.000 0.000 0.199 193 E C -0.396 176.177 176.600 -0.045 0.000 1.021 193 E CA -0.194 56.179 56.400 -0.046 0.000 0.907 193 E CB 0.934 30.609 29.700 -0.042 0.000 0.974 193 E HN 0.002 nan 8.360 nan 0.000 0.489 194 S N 1.126 116.798 115.700 -0.048 0.000 2.586 194 S HA 0.092 4.562 4.470 -0.000 0.000 0.274 194 S C 0.357 174.929 174.600 -0.047 0.000 1.281 194 S CA -0.522 57.650 58.200 -0.047 0.000 1.035 194 S CB 1.000 64.174 63.200 -0.044 0.000 0.962 194 S HN 0.127 nan 8.310 nan 0.000 0.512 195 D N 0.674 121.045 120.400 -0.049 0.000 2.366 195 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 195 D C -0.247 176.019 176.300 -0.056 0.000 1.022 195 D CA 0.727 54.696 54.000 -0.051 0.000 0.868 195 D CB 0.564 41.333 40.800 -0.053 0.000 0.953 195 D HN 0.200 nan 8.370 nan 0.000 0.514 196 V N 1.514 121.394 119.914 -0.057 0.000 2.612 196 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 196 V C -0.436 175.631 176.094 -0.045 0.000 1.059 196 V CA -0.791 61.474 62.300 -0.059 0.000 0.886 196 V CB 2.818 34.596 31.823 -0.074 0.000 1.007 196 V HN -0.283 nan 8.190 nan 0.000 0.426 197 V N 3.472 123.359 119.914 -0.043 0.000 2.409 197 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 197 V C 0.102 176.173 176.094 -0.039 0.000 1.020 197 V CA -0.248 62.031 62.300 -0.034 0.000 0.848 197 V CB 1.897 33.694 31.823 -0.042 0.000 0.990 197 V HN 0.911 nan 8.190 nan 0.000 0.430 198 T N 6.115 120.661 114.554 -0.013 0.000 2.824 198 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 198 T C -0.751 173.860 174.700 -0.149 0.000 0.993 198 T CA -0.512 61.551 62.100 -0.061 0.000 0.967 198 T CB 0.646 69.560 68.868 0.077 0.000 0.960 198 T HN 0.303 nan 8.240 nan 0.000 0.441 199 I N 5.792 126.157 120.570 -0.342 0.000 2.331 199 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 199 I C 0.398 176.148 176.117 -0.612 0.000 0.998 199 I CA -0.535 60.578 61.300 -0.310 0.000 1.267 199 I CB 0.803 38.692 38.000 -0.186 0.000 1.386 199 I HN 0.748 nan 8.210 nan 0.000 0.476 200 H N 5.639 124.744 119.070 0.058 0.000 2.825 200 H HA 0.327 4.883 4.556 -0.000 0.000 0.226 200 H C -0.402 174.970 175.328 0.074 0.000 1.414 200 H CA -0.115 55.969 56.048 0.059 0.000 1.198 200 H CB 1.233 31.041 29.762 0.076 0.000 2.013 200 H HN 0.415 nan 8.280 nan 0.000 0.530 201 V N -0.992 118.990 119.914 0.113 0.000 2.919 201 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 201 V C -2.492 173.654 176.094 0.086 0.000 1.077 201 V CA -2.383 59.985 62.300 0.114 0.000 0.977 201 V CB 2.499 34.389 31.823 0.112 0.000 1.039 201 V HN 0.009 nan 8.190 nan 0.000 0.441 202 P HA 0.402 nan 4.420 nan 0.000 0.278 202 P C -1.010 176.335 177.300 0.075 0.000 1.266 202 P CA -0.551 62.593 63.100 0.073 0.000 0.807 202 P CB 0.911 32.651 31.700 0.067 0.000 1.094 203 L N 2.465 123.731 121.223 0.071 0.000 2.261 203 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 203 L C -0.376 176.542 176.870 0.079 0.000 1.059 203 L CA -0.343 54.548 54.840 0.085 0.000 0.816 203 L CB -0.228 41.884 42.059 0.088 0.000 1.191 203 L HN 0.260 nan 8.230 nan 0.000 0.431 204 V N 1.414 121.381 119.914 0.089 0.000 3.167 204 V HA 0.551 4.670 4.120 -0.000 0.000 0.310 204 V C 0.993 177.136 176.094 0.082 0.000 1.207 204 V CA -0.546 61.796 62.300 0.070 0.000 1.059 204 V CB 1.484 33.348 31.823 0.069 0.000 1.079 204 V HN 0.718 nan 8.190 nan 0.000 0.446 205 E N 0.805 121.035 120.200 0.049 0.000 2.130 205 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 205 E C 1.976 178.633 176.600 0.095 0.000 0.998 205 E CA 2.121 58.548 56.400 0.045 0.000 0.806 205 E CB -0.012 29.695 29.700 0.011 0.000 0.738 205 E HN 0.957 nan 8.360 nan 0.000 0.459 206 S N -0.729 115.024 115.700 0.089 0.000 2.419 206 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 206 S C 1.862 176.530 174.600 0.114 0.000 1.016 206 S CA 1.794 60.052 58.200 0.096 0.000 0.974 206 S CB -0.344 62.909 63.200 0.089 0.000 0.786 206 S HN 0.477 nan 8.310 nan 0.000 0.492 207 T N -2.632 111.999 114.554 0.127 0.000 3.054 207 T HA 0.242 4.591 4.350 -0.000 0.000 0.255 207 T C 0.369 175.156 174.700 0.146 0.000 1.035 207 T CA -0.503 61.671 62.100 0.124 0.000 0.941 207 T CB -0.561 68.372 68.868 0.109 0.000 1.026 207 T HN 0.370 nan 8.240 nan 0.000 0.533 208 Y N 3.683 124.005 120.300 0.037 0.000 2.721 208 Y HA 0.067 4.617 4.550 -0.000 0.000 0.329 208 Y C 0.891 176.851 175.900 0.100 0.000 1.211 208 Y CA -0.020 58.084 58.100 0.007 0.000 1.512 208 Y CB -0.790 37.620 38.460 -0.084 0.000 1.249 208 Y HN 0.523 nan 8.280 nan 0.000 0.549 209 H N 3.720 122.495 119.070 -0.491 0.000 2.741 209 H HA -0.268 4.288 4.556 -0.000 0.000 0.305 209 H C 1.193 176.435 175.328 -0.144 0.000 1.169 209 H CA 0.251 56.071 56.048 -0.381 0.000 1.144 209 H CB -0.654 28.809 29.762 -0.498 0.000 1.397 209 H HN 0.700 nan 8.280 nan 0.000 0.409 210 L N 0.500 121.744 121.223 0.035 0.000 2.012 210 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 210 L C 1.086 177.951 176.870 -0.008 0.000 1.073 210 L CA 1.807 56.666 54.840 0.031 0.000 0.748 210 L CB 0.006 42.093 42.059 0.045 0.000 0.891 210 L HN 0.262 nan 8.230 nan 0.000 0.431 211 I N 2.192 122.741 120.570 -0.035 0.000 2.311 211 I HA 0.143 4.313 4.170 -0.000 0.000 0.297 211 I C -0.166 175.903 176.117 -0.081 0.000 1.131 211 I CA 0.001 61.266 61.300 -0.057 0.000 1.289 211 I CB -1.354 36.605 38.000 -0.068 0.000 1.446 211 I HN 0.453 nan 8.210 nan 0.000 0.524 212 N N 4.065 122.732 118.700 -0.055 0.000 2.890 212 N HA 0.218 4.958 4.740 -0.000 0.000 0.317 212 N C 0.678 176.186 175.510 -0.003 0.000 1.355 212 N CA -0.837 52.180 53.050 -0.054 0.000 0.803 212 N CB 0.696 39.164 38.487 -0.031 0.000 1.465 212 N HN 0.343 nan 8.380 nan 0.000 0.591 213 E N -0.268 119.954 120.200 0.037 0.000 2.070 213 E HA -0.343 4.007 4.350 -0.000 0.000 0.197 213 E C 1.262 177.861 176.600 -0.002 0.000 1.004 213 E CA 1.695 58.166 56.400 0.119 0.000 0.805 213 E CB -0.039 29.754 29.700 0.156 0.000 0.744 213 E HN 0.746 nan 8.360 nan 0.000 0.451 214 E N 0.068 120.248 120.200 -0.034 0.000 2.070 214 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 214 E C 2.154 178.692 176.600 -0.102 0.000 1.004 214 E CA 1.474 57.825 56.400 -0.082 0.000 0.805 214 E CB 0.022 29.689 29.700 -0.055 0.000 0.744 214 E HN 0.132 nan 8.360 nan 0.000 0.451 215 R N -0.179 120.278 120.500 -0.071 0.000 2.119 215 R HA 0.062 4.402 4.340 -0.000 0.000 0.222 215 R C 2.494 178.751 176.300 -0.072 0.000 1.088 215 R CA 0.635 56.687 56.100 -0.080 0.000 0.984 215 R CB -0.082 30.175 30.300 -0.071 0.000 0.884 215 R HN 0.231 nan 8.270 nan 0.000 0.447 216 L N 0.608 121.812 121.223 -0.032 0.000 2.046 216 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 216 L C 1.964 178.810 176.870 -0.040 0.000 1.077 216 L CA 1.495 56.349 54.840 0.023 0.000 0.747 216 L CB -0.258 41.898 42.059 0.162 0.000 0.896 216 L HN 0.103 nan 8.230 nan 0.000 0.432 217 K N -0.093 120.183 120.400 -0.206 0.000 2.283 217 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 217 K C 1.996 178.433 176.600 -0.271 0.000 1.048 217 K CA 0.905 56.923 56.287 -0.447 0.000 0.948 217 K CB -0.049 32.037 32.500 -0.689 0.000 0.742 217 K HN 0.275 nan 8.250 nan 0.000 0.458 218 L N 0.397 121.513 121.223 -0.179 0.000 2.240 218 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 218 L C 1.105 177.911 176.870 -0.106 0.000 1.106 218 L CA 0.192 54.949 54.840 -0.137 0.000 0.793 218 L CB -0.133 41.855 42.059 -0.118 0.000 0.927 218 L HN 0.211 nan 8.230 nan 0.000 0.446 219 M N 0.196 119.744 119.600 -0.087 0.000 2.240 219 M HA 0.037 4.517 4.480 -0.000 0.000 0.317 219 M C 0.351 176.619 176.300 -0.054 0.000 1.087 219 M CA 0.467 55.730 55.300 -0.061 0.000 1.176 219 M CB 0.343 32.919 32.600 -0.040 0.000 1.439 219 M HN -0.027 nan 8.290 nan 0.000 0.452 220 K N 1.382 121.756 120.400 -0.045 0.000 2.355 220 K HA 0.046 4.366 4.320 -0.000 0.000 0.270 220 K C 0.621 177.209 176.600 -0.019 0.000 1.003 220 K CA -0.049 56.215 56.287 -0.037 0.000 0.957 220 K CB 0.606 33.084 32.500 -0.036 0.000 0.939 220 K HN 0.506 nan 8.250 nan 0.000 0.482 221 K N 0.536 120.930 120.400 -0.010 0.000 2.283 221 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 221 K C 1.591 178.189 176.600 -0.003 0.000 1.048 221 K CA 1.597 57.892 56.287 0.013 0.000 0.948 221 K CB -0.017 32.495 32.500 0.021 0.000 0.742 221 K HN 0.704 nan 8.250 nan 0.000 0.458 222 T N -1.726 112.818 114.554 -0.017 0.000 3.107 222 T HA 0.282 4.632 4.350 -0.000 0.000 0.249 222 T C 0.670 175.349 174.700 -0.034 0.000 1.096 222 T CA -0.334 61.751 62.100 -0.026 0.000 1.012 222 T CB 0.168 69.020 68.868 -0.027 0.000 0.977 222 T HN 0.065 nan 8.240 nan 0.000 0.527 223 A N 1.250 124.050 122.820 -0.033 0.000 2.332 223 A HA 0.691 5.011 4.320 -0.000 0.000 0.258 223 A C -0.050 177.506 177.584 -0.047 0.000 1.087 223 A CA -0.648 51.365 52.037 -0.041 0.000 0.802 223 A CB 0.144 19.120 19.000 -0.039 0.000 1.042 223 A HN 0.567 nan 8.150 nan 0.000 0.489 224 I N 0.974 121.512 120.570 -0.054 0.000 2.474 224 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 224 I C -0.872 175.209 176.117 -0.060 0.000 1.005 224 I CA -0.656 60.609 61.300 -0.059 0.000 1.113 224 I CB 1.841 39.804 38.000 -0.062 0.000 1.289 224 I HN 0.568 nan 8.210 nan 0.000 0.436 225 L N 7.801 128.985 121.223 -0.065 0.000 2.307 225 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 225 L C -0.976 175.848 176.870 -0.078 0.000 1.023 225 L CA -0.166 54.632 54.840 -0.070 0.000 0.810 225 L CB 0.999 43.014 42.059 -0.074 0.000 1.231 225 L HN 0.311 nan 8.230 nan 0.000 0.423 226 I N 4.515 125.033 120.570 -0.087 0.000 2.436 226 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 226 I C -0.686 175.336 176.117 -0.158 0.000 1.010 226 I CA -0.518 60.722 61.300 -0.100 0.000 1.098 226 I CB 1.454 39.414 38.000 -0.067 0.000 1.266 226 I HN 0.621 nan 8.210 nan 0.000 0.434 227 N N 3.850 122.442 118.700 -0.180 0.000 2.531 227 N HA 0.337 5.077 4.740 -0.000 0.000 0.268 227 N C 0.241 175.602 175.510 -0.248 0.000 1.023 227 N CA -0.281 52.630 53.050 -0.231 0.000 0.896 227 N CB 1.174 39.524 38.487 -0.229 0.000 1.233 227 N HN 0.647 nan 8.380 nan 0.000 0.512 228 T N -0.826 113.583 114.554 -0.241 0.000 3.084 228 T HA 0.137 4.486 4.350 -0.000 0.000 0.270 228 T C 1.261 175.873 174.700 -0.147 0.000 1.008 228 T CA 0.310 62.306 62.100 -0.173 0.000 0.900 228 T CB -0.201 68.638 68.868 -0.049 0.000 1.084 228 T HN 0.306 nan 8.240 nan 0.000 0.538 229 S N 2.044 117.642 115.700 -0.170 0.000 2.320 229 S HA 0.351 4.820 4.470 -0.000 0.000 0.180 229 S C 0.642 175.177 174.600 -0.107 0.000 1.145 229 S CA -0.248 57.897 58.200 -0.092 0.000 1.444 229 S CB -0.064 63.090 63.200 -0.075 0.000 0.843 229 S HN 0.338 nan 8.310 nan 0.000 0.406 230 R N 0.003 120.448 120.500 -0.092 0.000 2.771 230 R HA 0.500 4.840 4.340 -0.000 0.000 0.274 230 R C 1.335 177.583 176.300 -0.087 0.000 0.987 230 R CA -0.122 55.931 56.100 -0.079 0.000 0.908 230 R CB 1.009 31.313 30.300 0.006 0.000 1.213 230 R HN 0.561 nan 8.270 nan 0.000 0.468 231 G N 2.331 111.082 108.800 -0.081 0.000 2.586 231 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 231 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 231 G C -1.105 173.800 174.900 0.008 0.000 1.216 231 G CA 0.817 45.879 45.100 -0.063 0.000 0.786 231 G HN 0.402 nan 8.290 nan 0.000 0.583 232 P HA -0.030 nan 4.420 nan 0.000 0.224 232 P C 1.819 179.167 177.300 0.081 0.000 1.142 232 P CA 0.430 63.612 63.100 0.138 0.000 0.778 232 P CB -0.132 31.726 31.700 0.264 0.000 0.764 233 V N -1.301 118.639 119.914 0.043 0.000 2.594 233 V HA -0.111 4.009 4.120 -0.000 0.000 0.253 233 V C 1.290 177.374 176.094 -0.016 0.000 1.069 233 V CA 1.177 63.490 62.300 0.021 0.000 1.082 233 V CB -0.422 31.401 31.823 0.000 0.000 0.680 233 V HN -0.056 nan 8.190 nan 0.000 0.469 234 V N 0.847 120.731 119.914 -0.049 0.000 2.435 234 V HA 0.296 4.415 4.120 -0.000 0.000 0.290 234 V C -0.181 175.776 176.094 -0.229 0.000 1.030 234 V CA -0.800 61.430 62.300 -0.117 0.000 0.881 234 V CB 1.693 33.446 31.823 -0.116 0.000 0.983 234 V HN 0.278 nan 8.190 nan 0.000 0.445 235 D N 3.645 123.794 120.400 -0.420 0.000 2.383 235 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 235 D C 1.312 177.433 176.300 -0.297 0.000 1.263 235 D CA 0.249 53.807 54.000 -0.736 0.000 0.936 235 D CB 1.383 41.782 40.800 -0.669 0.000 1.053 235 D HN 0.623 nan 8.370 nan 0.000 0.507 236 T N 3.480 117.934 114.554 -0.166 0.000 2.653 236 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 236 T C 1.556 176.260 174.700 0.008 0.000 1.035 236 T CA 1.123 63.223 62.100 -0.000 0.000 1.154 236 T CB -0.037 68.908 68.868 0.128 0.000 0.862 236 T HN 0.430 nan 8.240 nan 0.000 0.441 237 N N 1.258 119.946 118.700 -0.021 0.000 2.104 237 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 237 N C 2.088 177.574 175.510 -0.041 0.000 1.024 237 N CA 1.397 54.438 53.050 -0.014 0.000 0.853 237 N CB -0.639 37.842 38.487 -0.010 0.000 1.008 237 N HN 0.462 nan 8.380 nan 0.000 0.424 238 A N 0.745 123.524 122.820 -0.067 0.000 1.930 238 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 238 A C 2.212 179.765 177.584 -0.052 0.000 1.175 238 A CA 0.887 52.902 52.037 -0.036 0.000 0.627 238 A CB -0.647 18.337 19.000 -0.027 0.000 0.815 238 A HN 0.242 nan 8.150 nan 0.000 0.443 239 L N 0.002 121.186 121.223 -0.065 0.000 2.046 239 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 239 L C 2.356 179.145 176.870 -0.135 0.000 1.077 239 L CA 1.856 56.647 54.840 -0.081 0.000 0.747 239 L CB -0.600 41.419 42.059 -0.066 0.000 0.896 239 L HN 0.144 nan 8.230 nan 0.000 0.432 240 V N 0.032 119.909 119.914 -0.061 0.000 2.332 240 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 240 V C 2.675 178.700 176.094 -0.116 0.000 1.055 240 V CA 2.227 64.524 62.300 -0.004 0.000 1.038 240 V CB -0.756 31.146 31.823 0.132 0.000 0.651 240 V HN 0.542 nan 8.190 nan 0.000 0.450 241 K N 0.125 120.414 120.400 -0.184 0.000 2.057 241 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 241 K C 2.193 178.370 176.600 -0.706 0.000 1.049 241 K CA 1.488 57.554 56.287 -0.369 0.000 0.931 241 K CB -0.327 31.963 32.500 -0.349 0.000 0.714 241 K HN 0.429 nan 8.250 nan 0.000 0.440 242 A N 1.092 123.555 122.820 -0.596 0.000 1.933 242 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 242 A C 2.071 179.387 177.584 -0.447 0.000 1.175 242 A CA 1.255 52.963 52.037 -0.549 0.000 0.628 242 A CB -0.511 18.494 19.000 0.009 0.000 0.814 242 A HN 0.308 nan 8.150 nan 0.000 0.444 243 L N -0.726 120.227 121.223 -0.450 0.000 2.072 243 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 243 L C 2.615 179.236 176.870 -0.416 0.000 1.079 243 L CA 1.728 56.231 54.840 -0.561 0.000 0.752 243 L CB -0.386 40.997 42.059 -1.127 0.000 0.906 243 L HN 0.426 nan 8.230 nan 0.000 0.436 244 K N 0.183 120.415 120.400 -0.280 0.000 2.026 244 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 244 K C 1.772 178.275 176.600 -0.161 0.000 1.048 244 K CA 1.377 57.643 56.287 -0.034 0.000 0.929 244 K CB 0.125 32.633 32.500 0.014 0.000 0.713 244 K HN 0.193 nan 8.250 nan 0.000 0.439 245 E N -0.588 119.388 120.200 -0.373 0.000 2.481 245 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 245 E C 0.820 177.304 176.600 -0.193 0.000 1.047 245 E CA 0.814 57.001 56.400 -0.355 0.000 0.867 245 E CB 0.256 29.536 29.700 -0.701 0.000 0.858 245 E HN 0.598 nan 8.360 nan 0.000 0.513 246 G N 1.158 109.845 108.800 -0.188 0.000 2.212 246 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.255 246 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.255 246 G C 0.359 175.337 174.900 0.129 0.000 1.062 246 G CA 0.260 45.338 45.100 -0.037 0.000 0.815 246 G HN 0.162 nan 8.290 nan 0.000 0.497 247 W N -0.253 121.004 121.300 -0.072 0.000 2.518 247 W HA 0.364 5.024 4.660 -0.000 0.000 0.273 247 W C 1.760 178.233 176.519 -0.076 0.000 1.247 247 W CA 0.945 58.249 57.345 -0.068 0.000 1.288 247 W CB -0.276 29.143 29.460 -0.069 0.000 1.107 247 W HN 0.657 nan 8.180 nan 0.000 0.586 248 I N -4.557 116.086 120.570 0.122 0.000 3.174 248 I HA 0.723 4.893 4.170 -0.000 0.000 0.313 248 I C 0.803 176.901 176.117 -0.032 0.000 1.155 248 I CA -0.868 60.446 61.300 0.024 0.000 0.977 248 I CB 1.543 39.542 38.000 -0.002 0.000 1.248 248 I HN -0.314 nan 8.210 nan 0.000 0.453 249 A N 2.007 124.799 122.820 -0.046 0.000 2.147 249 A HA 0.733 5.053 4.320 -0.000 0.000 0.211 249 A C 0.932 178.463 177.584 -0.089 0.000 1.160 249 A CA 0.696 52.695 52.037 -0.064 0.000 0.781 249 A CB -0.452 18.517 19.000 -0.052 0.000 0.842 249 A HN 1.340 nan 8.150 nan 0.000 0.475 250 G N -2.832 105.911 108.800 -0.096 0.000 2.328 250 G HA2 0.632 4.592 3.960 -0.000 0.000 0.295 250 G HA3 0.632 4.592 3.960 -0.000 0.000 0.295 250 G C -1.393 173.452 174.900 -0.092 0.000 1.413 250 G CA 0.096 45.135 45.100 -0.103 0.000 0.817 250 G HN 1.266 nan 8.290 nan 0.000 0.546 251 A N -1.167 121.607 122.820 -0.077 0.000 2.547 251 A HA 0.927 5.247 4.320 -0.000 0.000 0.297 251 A C -0.167 177.402 177.584 -0.025 0.000 1.056 251 A CA 0.091 52.091 52.037 -0.062 0.000 0.688 251 A CB 1.837 20.789 19.000 -0.080 0.000 1.282 251 A HN 2.199 nan 8.150 nan 0.000 0.400 252 G N 0.822 109.603 108.800 -0.031 0.000 2.487 252 G HA2 0.607 4.567 3.960 -0.000 0.000 0.314 252 G HA3 0.607 4.567 3.960 -0.000 0.000 0.314 252 G C -1.016 173.856 174.900 -0.046 0.000 1.267 252 G CA -0.395 44.700 45.100 -0.008 0.000 0.937 252 G HN 0.689 nan 8.290 nan 0.000 0.481 253 L N 1.734 122.939 121.223 -0.030 0.000 2.408 253 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 253 L C 0.026 176.787 176.870 -0.182 0.000 0.986 253 L CA -0.742 53.988 54.840 -0.183 0.000 0.820 253 L CB 2.693 44.598 42.059 -0.257 0.000 1.303 253 L HN 0.593 nan 8.230 nan 0.000 0.411 254 D N 0.905 121.110 120.400 -0.325 0.000 2.479 254 D HA 0.159 4.799 4.640 -0.000 0.000 0.216 254 D C -0.279 175.795 176.300 -0.376 0.000 1.110 254 D CA 0.254 54.139 54.000 -0.191 0.000 0.841 254 D CB 1.060 41.797 40.800 -0.106 0.000 1.040 254 D HN 0.245 nan 8.370 nan 0.000 0.505 255 V N -2.066 117.372 119.914 -0.794 0.000 2.962 255 V HA 0.791 4.911 4.120 -0.000 0.000 0.313 255 V C -0.914 174.500 176.094 -1.134 0.000 1.099 255 V CA -0.931 60.945 62.300 -0.706 0.000 0.971 255 V CB 1.631 33.144 31.823 -0.517 0.000 1.028 255 V HN -0.091 nan 8.190 nan 0.000 0.430 256 F N -0.402 119.513 119.950 -0.057 0.000 2.685 256 F HA 0.568 5.095 4.527 -0.000 0.000 0.315 256 F C 1.093 176.896 175.800 0.005 0.000 1.126 256 F CA -0.803 57.171 58.000 -0.044 0.000 0.950 256 F CB 1.957 40.906 39.000 -0.085 0.000 1.360 256 F HN 0.533 nan 8.300 nan 0.000 0.469 257 E N -0.234 120.097 120.200 0.220 0.000 2.482 257 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 257 E C -0.608 176.094 176.600 0.170 0.000 1.047 257 E CA 0.704 57.214 56.400 0.183 0.000 0.869 257 E CB 0.252 30.068 29.700 0.194 0.000 0.836 257 E HN 0.463 nan 8.360 nan 0.000 0.520 258 E N 0.974 121.275 120.200 0.168 0.000 2.283 258 E HA 0.237 4.587 4.350 -0.000 0.000 0.258 258 E C -1.101 175.558 176.600 0.098 0.000 0.893 258 E CA -0.166 56.302 56.400 0.114 0.000 0.798 258 E CB 1.645 31.400 29.700 0.091 0.000 1.242 258 E HN 0.020 nan 8.360 nan 0.000 0.414 259 E N 3.714 123.977 120.200 0.107 0.000 2.244 259 E HA 0.282 4.632 4.350 -0.000 0.000 0.260 259 E C -2.099 174.539 176.600 0.063 0.000 0.884 259 E CA -1.756 54.709 56.400 0.108 0.000 0.777 259 E CB 1.724 31.541 29.700 0.196 0.000 1.197 259 E HN 0.398 nan 8.360 nan 0.000 0.416 260 P HA 0.121 nan 4.420 nan 0.000 0.273 260 P C -0.515 176.752 177.300 -0.055 0.000 1.250 260 P CA -0.702 62.394 63.100 -0.006 0.000 0.793 260 P CB 0.796 32.488 31.700 -0.014 0.000 1.011 261 L N 2.907 124.030 121.223 -0.168 0.000 2.416 261 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 261 L C -1.772 175.041 176.870 -0.095 0.000 1.161 261 L CA -1.553 53.140 54.840 -0.245 0.000 0.845 261 L CB -0.531 41.215 42.059 -0.521 0.000 1.119 261 L HN 0.374 nan 8.230 nan 0.000 0.464 262 P HA 0.014 nan 4.420 nan 0.000 0.270 262 P C -0.870 176.447 177.300 0.029 0.000 1.223 262 P CA -0.489 62.630 63.100 0.033 0.000 0.785 262 P CB 0.483 32.230 31.700 0.079 0.000 0.923 263 K N 1.392 121.798 120.400 0.011 0.000 2.489 263 K HA -0.073 4.247 4.320 -0.000 0.000 0.278 263 K C 0.114 176.718 176.600 0.006 0.000 1.000 263 K CA 0.341 56.628 56.287 0.001 0.000 1.012 263 K CB -0.235 32.262 32.500 -0.006 0.000 0.903 263 K HN 0.451 nan 8.250 nan 0.000 0.485 264 D N 1.695 122.095 120.400 -0.001 0.000 2.837 264 D HA -0.234 4.406 4.640 -0.000 0.000 0.230 264 D C -0.139 176.154 176.300 -0.011 0.000 1.152 264 D CA 0.858 54.849 54.000 -0.015 0.000 0.736 264 D CB -1.219 39.560 40.800 -0.034 0.000 1.084 264 D HN 0.616 nan 8.370 nan 0.000 0.429 265 H N 0.107 119.139 119.070 -0.064 0.000 2.972 265 H HA 0.017 4.572 4.556 -0.000 0.000 0.343 265 H C -1.399 173.895 175.328 -0.057 0.000 1.054 265 H CA -0.449 55.566 56.048 -0.055 0.000 1.412 265 H CB 1.079 30.798 29.762 -0.071 0.000 1.385 265 H HN -0.103 nan 8.280 nan 0.000 0.600 266 P HA -0.196 nan 4.420 nan 0.000 0.218 266 P C 1.840 179.173 177.300 0.056 0.000 1.152 266 P CA 1.308 64.311 63.100 -0.163 0.000 0.857 266 P CB 0.150 31.728 31.700 -0.204 0.000 0.787 267 L N -1.217 120.287 121.223 0.469 0.000 2.131 267 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 267 L C 2.221 179.266 176.870 0.292 0.000 1.092 267 L CA 2.008 57.138 54.840 0.484 0.000 0.759 267 L CB -1.458 40.830 42.059 0.381 0.000 0.903 267 L HN 0.153 nan 8.230 nan 0.000 0.435 268 T N -4.109 110.532 114.554 0.145 0.000 3.160 268 T HA -0.026 4.324 4.350 -0.000 0.000 0.257 268 T C 1.425 176.121 174.700 -0.007 0.000 1.147 268 T CA 0.287 62.422 62.100 0.059 0.000 1.064 268 T CB -0.060 68.818 68.868 0.017 0.000 0.949 268 T HN 0.095 nan 8.240 nan 0.000 0.526 269 K N 0.384 120.702 120.400 -0.137 0.000 2.358 269 K HA 0.301 4.621 4.320 -0.000 0.000 0.197 269 K C -0.479 175.949 176.600 -0.287 0.000 1.025 269 K CA -0.224 55.911 56.287 -0.252 0.000 1.104 269 K CB 0.071 32.341 32.500 -0.383 0.000 0.855 269 K HN 0.433 nan 8.250 nan 0.000 0.531 270 F N 1.630 121.595 119.950 0.025 0.000 2.404 270 F HA 0.178 4.705 4.527 -0.000 0.000 0.345 270 F C 1.368 177.183 175.800 0.025 0.000 1.110 270 F CA -0.692 57.314 58.000 0.011 0.000 1.130 270 F CB 1.024 40.024 39.000 0.000 0.000 1.129 270 F HN -0.124 nan 8.300 nan 0.000 0.500 271 D N 1.010 121.525 120.400 0.192 0.000 2.317 271 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 271 D C 1.064 177.368 176.300 0.007 0.000 0.966 271 D CA 0.830 54.903 54.000 0.122 0.000 0.876 271 D CB -0.025 40.787 40.800 0.019 0.000 0.927 271 D HN 0.466 nan 8.370 nan 0.000 0.519 272 N N 0.672 119.381 118.700 0.015 0.000 2.378 272 N HA 0.010 4.750 4.740 -0.000 0.000 0.243 272 N C -0.030 175.475 175.510 -0.009 0.000 1.137 272 N CA -0.222 52.798 53.050 -0.051 0.000 0.862 272 N CB 0.200 38.629 38.487 -0.097 0.000 1.116 272 N HN -0.018 nan 8.380 nan 0.000 0.499 273 V N -3.679 116.275 119.914 0.066 0.000 3.007 273 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 273 V C -0.789 175.367 176.094 0.103 0.000 1.120 273 V CA -0.982 61.362 62.300 0.074 0.000 0.980 273 V CB 2.058 33.954 31.823 0.121 0.000 1.033 273 V HN -0.181 nan 8.190 nan 0.000 0.429 274 V N 4.745 124.715 119.914 0.094 0.000 2.483 274 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 274 V C -0.399 175.772 176.094 0.129 0.000 1.027 274 V CA -0.353 62.010 62.300 0.105 0.000 0.855 274 V CB 1.434 33.310 31.823 0.088 0.000 0.995 274 V HN 0.841 nan 8.190 nan 0.000 0.424 275 L N 4.864 126.179 121.223 0.153 0.000 2.341 275 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 275 L C 0.146 177.133 176.870 0.196 0.000 1.005 275 L CA -0.390 54.590 54.840 0.234 0.000 0.818 275 L CB 2.255 44.438 42.059 0.207 0.000 1.259 275 L HN 0.754 nan 8.230 nan 0.000 0.418 276 T N -1.186 113.517 114.554 0.249 0.000 2.893 276 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 276 T C -2.641 172.216 174.700 0.262 0.000 1.028 276 T CA -2.166 60.046 62.100 0.187 0.000 0.995 276 T CB 2.074 71.020 68.868 0.130 0.000 1.051 276 T HN 0.383 nan 8.240 nan 0.000 0.470 277 P HA 0.134 nan 4.420 nan 0.000 0.226 277 P C 0.086 177.547 177.300 0.270 0.000 1.783 277 P CA 0.198 63.426 63.100 0.213 0.000 0.980 277 P CB -1.310 30.460 31.700 0.116 0.000 1.967 278 H N 1.574 120.739 119.070 0.158 0.000 2.677 278 H HA -0.148 4.408 4.556 -0.000 0.000 0.321 278 H C 0.388 175.758 175.328 0.071 0.000 1.171 278 H CA -0.130 55.975 56.048 0.096 0.000 1.139 278 H CB -0.984 28.837 29.762 0.099 0.000 1.515 278 H HN 0.441 nan 8.280 nan 0.000 0.423 279 I N -2.498 118.208 120.570 0.227 0.000 3.914 279 I HA 0.345 4.514 4.170 -0.000 0.000 0.333 279 I C 1.939 178.138 176.117 0.136 0.000 1.449 279 I CA 0.181 61.574 61.300 0.155 0.000 1.135 279 I CB 0.379 38.446 38.000 0.111 0.000 1.073 279 I HN 0.313 nan 8.210 nan 0.000 0.401 280 G N 1.854 110.748 108.800 0.157 0.000 2.469 280 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 280 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 280 G C 1.425 176.388 174.900 0.105 0.000 1.150 280 G CA 0.960 46.128 45.100 0.114 0.000 0.763 280 G HN 0.607 nan 8.290 nan 0.000 0.561 281 A N -0.088 122.803 122.820 0.118 0.000 2.345 281 A HA 0.522 4.842 4.320 -0.000 0.000 0.225 281 A C 1.343 178.970 177.584 0.070 0.000 1.243 281 A CA 0.189 52.277 52.037 0.086 0.000 0.875 281 A CB 0.243 19.292 19.000 0.083 0.000 0.929 281 A HN 0.119 nan 8.150 nan 0.000 0.502 282 S N 2.182 117.927 115.700 0.075 0.000 4.183 282 S HA 0.304 4.774 4.470 -0.000 0.000 0.195 282 S C 0.229 174.863 174.600 0.056 0.000 1.421 282 S CA 0.299 58.537 58.200 0.063 0.000 0.920 282 S CB -0.721 62.519 63.200 0.065 0.000 1.525 282 S HN 0.672 nan 8.310 nan 0.000 0.447 283 T N -2.424 112.161 114.554 0.051 0.000 2.900 283 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 283 T C 1.377 176.104 174.700 0.046 0.000 1.044 283 T CA -0.805 61.322 62.100 0.045 0.000 0.995 283 T CB 1.348 70.240 68.868 0.039 0.000 1.072 283 T HN 0.106 nan 8.240 nan 0.000 0.473 284 V N -0.110 119.832 119.914 0.048 0.000 2.392 284 V HA -0.111 4.008 4.120 -0.000 0.000 0.249 284 V C 2.136 178.256 176.094 0.044 0.000 1.059 284 V CA 1.682 64.017 62.300 0.060 0.000 1.051 284 V CB -1.283 30.580 31.823 0.067 0.000 0.658 284 V HN 0.854 nan 8.190 nan 0.000 0.455 285 E N 1.753 121.968 120.200 0.025 0.000 2.051 285 E HA -0.014 4.335 4.350 -0.000 0.000 0.192 285 E C 2.375 178.975 176.600 0.001 0.000 0.991 285 E CA 1.824 58.225 56.400 0.002 0.000 0.799 285 E CB -0.812 28.890 29.700 0.004 0.000 0.748 285 E HN 0.697 nan 8.360 nan 0.000 0.449 286 A N 0.819 123.650 122.820 0.018 0.000 1.930 286 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 286 A C 2.020 179.618 177.584 0.023 0.000 1.175 286 A CA 1.209 53.259 52.037 0.021 0.000 0.627 286 A CB -0.323 18.697 19.000 0.033 0.000 0.815 286 A HN 0.096 nan 8.150 nan 0.000 0.443 287 Q N -0.449 119.372 119.800 0.036 0.000 2.079 287 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 287 Q C 1.958 177.984 176.000 0.044 0.000 0.974 287 Q CA 1.643 57.475 55.803 0.049 0.000 0.840 287 Q CB -0.408 28.372 28.738 0.069 0.000 0.898 287 Q HN 0.902 nan 8.270 nan 0.000 0.430 288 E N 1.012 121.222 120.200 0.018 0.000 2.047 288 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 288 E C 2.135 178.688 176.600 -0.077 0.000 0.987 288 E CA 0.646 57.005 56.400 -0.069 0.000 0.799 288 E CB 0.047 29.589 29.700 -0.263 0.000 0.752 288 E HN 0.161 nan 8.360 nan 0.000 0.449 289 R N 0.037 120.504 120.500 -0.055 0.000 2.105 289 R HA -0.162 4.177 4.340 -0.000 0.000 0.239 289 R C 2.183 178.473 176.300 -0.016 0.000 1.135 289 R CA 1.397 57.474 56.100 -0.039 0.000 0.967 289 R CB -0.268 30.018 30.300 -0.023 0.000 0.861 289 R HN 0.214 nan 8.270 nan 0.000 0.442 290 A N -0.091 122.729 122.820 0.000 0.000 1.930 290 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 290 A C 2.299 179.890 177.584 0.012 0.000 1.175 290 A CA 1.538 53.581 52.037 0.010 0.000 0.627 290 A CB -0.993 18.019 19.000 0.020 0.000 0.815 290 A HN 0.571 nan 8.150 nan 0.000 0.443 291 G N -0.611 108.201 108.800 0.020 0.000 2.402 291 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 291 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 291 G C 1.493 176.405 174.900 0.020 0.000 1.162 291 G CA 1.191 46.310 45.100 0.031 0.000 0.777 291 G HN 0.296 nan 8.290 nan 0.000 0.539 292 V N 0.545 120.460 119.914 0.002 0.000 2.358 292 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 292 V C 2.572 178.664 176.094 -0.004 0.000 1.047 292 V CA 2.121 64.417 62.300 -0.006 0.000 1.035 292 V CB -0.269 31.533 31.823 -0.035 0.000 0.658 292 V HN 0.519 nan 8.190 nan 0.000 0.452 293 E N 0.367 120.563 120.200 -0.006 0.000 2.051 293 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 293 E C 2.190 178.789 176.600 -0.002 0.000 0.991 293 E CA 2.090 58.487 56.400 -0.005 0.000 0.799 293 E CB -0.027 29.669 29.700 -0.005 0.000 0.748 293 E HN 0.583 nan 8.360 nan 0.000 0.449 294 V N -1.483 118.432 119.914 0.001 0.000 2.667 294 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 294 V C 2.242 178.337 176.094 0.002 0.000 1.065 294 V CA 1.419 63.720 62.300 0.001 0.000 1.083 294 V CB -0.670 31.154 31.823 0.002 0.000 0.692 294 V HN 0.297 nan 8.190 nan 0.000 0.468 295 A N 0.792 123.616 122.820 0.006 0.000 1.902 295 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 295 A C 2.164 179.751 177.584 0.005 0.000 1.181 295 A CA 1.881 53.923 52.037 0.008 0.000 0.623 295 A CB -0.583 18.427 19.000 0.017 0.000 0.818 295 A HN 0.664 nan 8.150 nan 0.000 0.443 296 E N -0.065 120.137 120.200 0.002 0.000 2.077 296 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 296 E C 2.035 178.634 176.600 -0.002 0.000 0.989 296 E CA 1.303 57.703 56.400 -0.000 0.000 0.800 296 E CB -0.180 29.518 29.700 -0.003 0.000 0.746 296 E HN 0.573 nan 8.360 nan 0.000 0.452 297 K N 0.577 120.976 120.400 -0.003 0.000 2.097 297 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 297 K C 2.212 178.810 176.600 -0.004 0.000 1.049 297 K CA 0.970 57.254 56.287 -0.004 0.000 0.933 297 K CB -0.079 32.418 32.500 -0.005 0.000 0.717 297 K HN -0.020 nan 8.250 nan 0.000 0.442 298 V N 0.997 120.910 119.914 -0.002 0.000 2.295 298 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 298 V C 2.267 178.360 176.094 -0.001 0.000 1.049 298 V CA 1.491 63.790 62.300 -0.002 0.000 1.024 298 V CB -0.258 31.563 31.823 -0.002 0.000 0.648 298 V HN 0.083 nan 8.190 nan 0.000 0.447 299 V N -0.023 119.891 119.914 0.000 0.000 2.332 299 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 299 V C 2.409 178.503 176.094 -0.001 0.000 1.055 299 V CA 2.510 64.810 62.300 0.001 0.000 1.038 299 V CB -0.682 31.142 31.823 0.002 0.000 0.651 299 V HN 0.576 nan 8.190 nan 0.000 0.450 300 K N -0.053 120.345 120.400 -0.002 0.000 2.057 300 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 300 K C 2.045 178.643 176.600 -0.004 0.000 1.049 300 K CA 1.644 57.928 56.287 -0.003 0.000 0.931 300 K CB -0.230 32.267 32.500 -0.005 0.000 0.714 300 K HN 0.428 nan 8.250 nan 0.000 0.440 301 I N 0.997 121.564 120.570 -0.004 0.000 2.142 301 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 301 I C 2.254 178.368 176.117 -0.004 0.000 1.078 301 I CA 1.099 62.397 61.300 -0.004 0.000 1.343 301 I CB -0.268 37.729 38.000 -0.005 0.000 1.046 301 I HN 0.190 nan 8.210 nan 0.000 0.405 302 L N 0.264 121.485 121.223 -0.003 0.000 1.937 302 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 302 L C 2.712 179.581 176.870 -0.002 0.000 1.077 302 L CA 1.515 56.353 54.840 -0.002 0.000 0.758 302 L CB -0.815 41.243 42.059 -0.002 0.000 0.888 302 L HN 0.188 nan 8.230 nan 0.000 0.433 303 K N 0.377 120.776 120.400 -0.001 0.000 2.097 303 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 303 K C 1.135 177.734 176.600 -0.002 0.000 1.050 303 K CA 0.712 56.998 56.287 -0.001 0.000 0.938 303 K CB -0.658 31.842 32.500 0.000 0.000 0.718 303 K HN 0.338 nan 8.250 nan 0.000 0.442 304 G N 0.000 108.799 108.800 -0.002 0.000 5.446 304 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 304 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 304 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 304 G HN 0.000 nan 8.290 nan 0.000 0.925