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 1my0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.295 56.287 0.014 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 T N 1.268 115.837 114.554 0.025 0.000 2.853 5 T HA 0.208 4.558 4.350 0.000 0.000 0.298 5 T C -0.013 174.698 174.700 0.019 0.000 0.978 5 T CA -0.446 61.681 62.100 0.044 0.000 1.152 5 T CB 0.187 69.074 68.868 0.031 0.000 0.914 5 T HN 0.235 nan 8.240 nan 0.000 0.539 6 V N 5.008 124.938 119.914 0.025 0.000 2.508 6 V HA 0.105 4.225 4.120 0.000 0.000 0.281 6 V C 0.492 176.591 176.094 0.008 0.000 1.041 6 V CA -0.482 61.769 62.300 -0.083 0.000 1.016 6 V CB 1.086 32.692 31.823 -0.362 0.000 0.984 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.633 126.528 119.914 -0.030 0.000 2.368 7 V HA 0.217 4.337 4.120 0.000 0.000 0.266 7 V C 0.126 176.212 176.094 -0.012 0.000 1.045 7 V CA -0.300 62.000 62.300 0.000 0.000 0.899 7 V CB 1.364 33.178 31.823 -0.015 0.000 1.006 7 V HN 0.615 nan 8.190 nan 0.000 0.470 8 V N 4.521 124.456 119.914 0.035 0.000 2.383 8 V HA 0.328 4.448 4.120 0.000 0.000 0.275 8 V C 0.507 176.587 176.094 -0.023 0.000 1.036 8 V CA -0.153 62.152 62.300 0.009 0.000 0.889 8 V CB 1.648 33.509 31.823 0.063 0.000 0.985 8 V HN 0.893 nan 8.190 nan 0.000 0.459 9 T N 3.955 118.479 114.554 -0.051 0.000 2.837 9 T HA 0.600 4.950 4.350 0.000 0.000 0.285 9 T C -0.199 174.447 174.700 -0.089 0.000 0.984 9 T CA 0.060 62.119 62.100 -0.068 0.000 1.049 9 T CB 1.291 70.121 68.868 -0.064 0.000 0.947 9 T HN 0.919 nan 8.240 nan 0.000 0.472 10 T N 3.509 117.989 114.554 -0.123 0.000 2.647 10 T HA 0.707 5.057 4.350 0.000 0.000 0.295 10 T C -1.647 172.941 174.700 -0.186 0.000 1.126 10 T CA -0.681 61.331 62.100 -0.147 0.000 1.040 10 T CB 1.153 69.928 68.868 -0.154 0.000 1.472 10 T HN 0.674 nan 8.240 nan 0.000 0.500 11 I N 1.266 121.714 120.570 -0.204 0.000 2.769 11 I HA 0.523 4.693 4.170 0.000 0.000 0.298 11 I C -1.098 174.928 176.117 -0.152 0.000 1.128 11 I CA -1.290 59.875 61.300 -0.226 0.000 1.031 11 I CB 1.755 39.509 38.000 -0.411 0.000 1.235 11 I HN 0.575 nan 8.210 nan 0.000 0.423 12 L N 6.068 127.227 121.223 -0.107 0.000 2.462 12 L HA 0.253 4.593 4.340 0.000 0.000 0.283 12 L C -0.636 176.229 176.870 -0.009 0.000 1.166 12 L CA 0.364 55.178 54.840 -0.043 0.000 0.964 12 L CB -0.339 41.719 42.059 -0.002 0.000 1.294 12 L HN 0.481 nan 8.230 nan 0.000 0.449 13 E N 1.913 122.121 120.200 0.013 0.000 2.302 13 E HA 0.267 4.617 4.350 0.000 0.000 0.263 13 E C -0.949 175.683 176.600 0.053 0.000 0.897 13 E CA -0.315 56.133 56.400 0.080 0.000 0.809 13 E CB 1.403 31.189 29.700 0.144 0.000 1.270 13 E HN 0.316 nan 8.360 nan 0.000 0.410 14 S N 5.447 121.132 115.700 -0.024 0.000 2.564 14 S HA 0.234 4.704 4.470 0.000 0.000 0.278 14 S C -1.826 172.421 174.600 -0.589 0.000 1.333 14 S CA -0.794 57.267 58.200 -0.231 0.000 1.048 14 S CB 0.901 64.050 63.200 -0.086 0.000 0.900 14 S HN 0.521 nan 8.310 nan 0.000 0.505 15 P HA 0.167 nan 4.420 nan 0.000 0.263 15 P C 0.005 176.812 177.300 -0.821 0.000 1.448 15 P CA 0.028 62.536 63.100 -0.987 0.000 0.983 15 P CB 0.010 30.931 31.700 -1.298 0.000 1.481 16 Y N 0.303 120.359 120.300 -0.408 0.000 2.133 16 Y HA -0.024 4.526 4.550 0.000 0.000 0.287 16 Y C 1.463 177.199 175.900 -0.273 0.000 1.134 16 Y CA 1.187 59.149 58.100 -0.229 0.000 1.133 16 Y CB -0.265 38.140 38.460 -0.092 0.000 0.987 16 Y HN -0.246 nan 8.280 nan 0.000 0.502 17 V N 1.117 120.986 119.914 -0.074 0.000 2.668 17 V HA 0.381 4.501 4.120 0.000 0.000 0.304 17 V C -0.698 175.356 176.094 -0.067 0.000 1.071 17 V CA -0.888 61.347 62.300 -0.108 0.000 0.894 17 V CB 1.779 33.532 31.823 -0.117 0.000 1.008 17 V HN 0.074 nan 8.190 nan 0.000 0.425 18 M N 4.697 124.281 119.600 -0.027 0.000 2.484 18 M HA 0.600 5.080 4.480 0.000 0.000 0.289 18 M C -0.785 175.588 176.300 0.121 0.000 1.206 18 M CA -0.770 54.549 55.300 0.032 0.000 0.892 18 M CB 2.445 35.028 32.600 -0.027 0.000 1.712 18 M HN 0.615 nan 8.290 nan 0.000 0.462 19 M N 2.954 122.622 119.600 0.114 0.000 2.188 19 M HA 0.287 4.767 4.480 0.000 0.000 0.354 19 M C -0.633 175.631 176.300 -0.061 0.000 1.342 19 M CA 0.393 55.710 55.300 0.028 0.000 1.117 19 M CB 0.262 32.884 32.600 0.036 0.000 1.670 19 M HN 0.422 nan 8.290 nan 0.000 0.466 20 K N 3.862 124.138 120.400 -0.206 0.000 2.436 20 K HA 0.035 4.355 4.320 0.000 0.000 0.275 20 K C -0.285 176.219 176.600 -0.159 0.000 0.999 20 K CA -0.052 56.037 56.287 -0.330 0.000 0.980 20 K CB 0.394 32.340 32.500 -0.923 0.000 0.919 20 K HN 0.601 nan 8.250 nan 0.000 0.484 21 K N 2.887 123.265 120.400 -0.037 0.000 2.491 21 K HA -0.167 4.154 4.320 0.000 0.000 0.279 21 K C -0.275 176.457 176.600 0.221 0.000 1.026 21 K CA 0.475 56.807 56.287 0.075 0.000 1.070 21 K CB 0.078 32.616 32.500 0.063 0.000 0.887 21 K HN 0.575 nan 8.250 nan 0.000 0.481 22 N N 2.558 121.350 118.700 0.153 0.000 2.782 22 N HA -0.192 4.548 4.740 0.000 0.000 0.251 22 N C -0.729 174.844 175.510 0.105 0.000 1.101 22 N CA 1.031 54.150 53.050 0.114 0.000 0.764 22 N CB -1.371 37.155 38.487 0.065 0.000 1.122 22 N HN 0.664 nan 8.380 nan 0.000 0.561 23 H N -0.261 118.779 119.070 -0.051 0.000 2.586 23 H HA 0.217 4.773 4.556 0.000 0.000 0.273 23 H C 1.295 176.563 175.328 -0.099 0.000 0.997 23 H CA 0.133 56.132 56.048 -0.081 0.000 1.177 23 H CB 0.487 30.180 29.762 -0.115 0.000 1.471 23 H HN 0.193 nan 8.280 nan 0.000 0.538 24 E N 0.209 120.428 120.200 0.032 0.000 2.219 24 E HA -0.169 4.181 4.350 0.000 0.000 0.198 24 E C 1.187 177.777 176.600 -0.018 0.000 0.998 24 E CA 1.268 57.666 56.400 -0.004 0.000 0.818 24 E CB -0.087 29.619 29.700 0.009 0.000 0.741 24 E HN 0.504 nan 8.360 nan 0.000 0.477 25 M N -0.294 119.291 119.600 -0.026 0.000 2.441 25 M HA 0.151 4.631 4.480 0.000 0.000 0.244 25 M C 0.218 176.491 176.300 -0.045 0.000 1.122 25 M CA -0.029 55.252 55.300 -0.032 0.000 1.041 25 M CB 0.428 33.009 32.600 -0.032 0.000 1.438 25 M HN -0.014 nan 8.290 nan 0.000 0.484 26 L N 0.447 121.634 121.223 -0.061 0.000 2.600 26 L HA 0.278 4.618 4.340 0.000 0.000 0.221 26 L C 0.144 176.986 176.870 -0.047 0.000 1.197 26 L CA -0.475 54.325 54.840 -0.067 0.000 0.838 26 L CB 0.194 42.197 42.059 -0.095 0.000 1.474 26 L HN 0.080 nan 8.230 nan 0.000 0.514 27 E N -1.313 118.864 120.200 -0.038 0.000 2.449 27 E HA 0.728 5.078 4.350 0.000 0.000 0.278 27 E C -0.449 176.143 176.600 -0.013 0.000 0.992 27 E CA -0.312 56.075 56.400 -0.023 0.000 0.807 27 E CB 1.095 30.788 29.700 -0.011 0.000 1.350 27 E HN 0.849 nan 8.360 nan 0.000 0.462 28 G N 0.907 109.713 108.800 0.011 0.000 2.728 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.294 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.294 28 G C -0.006 174.930 174.900 0.059 0.000 1.342 28 G CA -0.146 44.967 45.100 0.021 0.000 0.866 28 G HN 0.519 nan 8.290 nan 0.000 0.534 29 N N 0.251 118.987 118.700 0.060 0.000 2.453 29 N HA -0.060 4.680 4.740 0.000 0.000 0.183 29 N C 1.853 177.438 175.510 0.125 0.000 1.041 29 N CA 1.112 54.248 53.050 0.142 0.000 0.900 29 N CB -0.098 38.413 38.487 0.041 0.000 0.961 29 N HN 0.625 nan 8.380 nan 0.000 0.443 30 E N 1.471 121.703 120.200 0.053 0.000 2.333 30 E HA -0.092 4.258 4.350 0.000 0.000 0.198 30 E C 1.330 177.944 176.600 0.023 0.000 1.007 30 E CA 0.399 56.833 56.400 0.055 0.000 0.845 30 E CB 0.123 29.859 29.700 0.061 0.000 0.766 30 E HN 0.361 nan 8.360 nan 0.000 0.507 31 R N -0.873 119.568 120.500 -0.098 0.000 2.148 31 R HA -0.093 4.247 4.340 0.000 0.000 0.227 31 R C 0.305 176.308 176.300 -0.495 0.000 1.103 31 R CA 0.793 56.709 56.100 -0.308 0.000 0.983 31 R CB 0.014 29.948 30.300 -0.610 0.000 0.874 31 R HN 0.076 nan 8.270 nan 0.000 0.451 32 Y N 0.335 120.625 120.300 -0.017 0.000 2.496 32 Y HA 0.291 4.841 4.550 0.000 0.000 0.331 32 Y C 0.185 176.055 175.900 -0.051 0.000 1.140 32 Y CA -1.306 56.768 58.100 -0.044 0.000 1.166 32 Y CB 1.226 39.673 38.460 -0.022 0.000 1.249 32 Y HN 0.004 nan 8.280 nan 0.000 0.479 33 E N 0.093 120.344 120.200 0.086 0.000 2.413 33 E HA 0.823 5.173 4.350 0.000 0.000 0.277 33 E C -0.762 175.669 176.600 -0.281 0.000 0.958 33 E CA -1.190 55.211 56.400 0.001 0.000 0.779 33 E CB 2.597 32.356 29.700 0.099 0.000 1.278 33 E HN 0.902 nan 8.360 nan 0.000 0.456 34 G N 0.129 108.516 108.800 -0.688 0.000 2.369 34 G HA2 -0.120 3.840 3.960 0.000 0.000 0.307 34 G HA3 -0.120 3.840 3.960 0.000 0.000 0.307 34 G C -0.636 173.503 174.900 -1.268 0.000 1.327 34 G CA -0.315 43.900 45.100 -1.475 0.000 0.963 34 G HN 0.614 nan 8.290 nan 0.000 0.590 35 Y N -0.064 119.369 120.300 -1.445 0.000 2.128 35 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 35 Y C 2.986 178.764 175.900 -0.202 0.000 1.154 35 Y CA 3.120 60.857 58.100 -0.606 0.000 1.149 35 Y CB -0.406 37.905 38.460 -0.248 0.000 0.976 35 Y HN 0.555 nan 8.280 nan 0.000 0.505 36 C N -0.992 118.374 119.300 0.110 0.000 2.448 36 C HA -0.065 4.395 4.460 0.000 0.000 0.280 36 C C 2.749 177.683 174.990 -0.094 0.000 1.398 36 C CA 0.818 59.867 59.018 0.052 0.000 1.774 36 C CB -1.139 26.676 27.740 0.126 0.000 1.888 36 C HN 0.505 nan 8.230 nan 0.000 0.519 37 V N 1.005 120.850 119.914 -0.115 0.000 2.379 37 V HA -0.159 3.961 4.120 0.000 0.000 0.245 37 V C 2.090 178.164 176.094 -0.034 0.000 1.044 37 V CA 2.083 64.354 62.300 -0.048 0.000 1.036 37 V CB -0.601 31.210 31.823 -0.019 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N -0.010 120.352 120.400 -0.063 0.000 2.117 38 D HA -0.129 4.511 4.640 0.000 0.000 0.198 38 D C 1.944 178.171 176.300 -0.121 0.000 0.982 38 D CA 1.039 55.025 54.000 -0.024 0.000 0.828 38 D CB -0.302 40.535 40.800 0.063 0.000 0.967 38 D HN 0.324 nan 8.370 nan 0.000 0.464 39 L N 0.962 122.038 121.223 -0.245 0.000 2.046 39 L HA -0.070 4.270 4.340 0.000 0.000 0.208 39 L C 2.079 178.812 176.870 -0.228 0.000 1.077 39 L CA 1.789 56.456 54.840 -0.288 0.000 0.747 39 L CB -0.847 40.959 42.059 -0.421 0.000 0.896 39 L HN -0.022 nan 8.230 nan 0.000 0.432 40 A N -0.418 122.269 122.820 -0.221 0.000 1.908 40 A HA -0.136 4.184 4.320 0.000 0.000 0.218 40 A C 2.466 179.804 177.584 -0.409 0.000 1.181 40 A CA 1.945 53.790 52.037 -0.320 0.000 0.627 40 A CB -1.209 17.607 19.000 -0.307 0.000 0.818 40 A HN 0.595 nan 8.150 nan 0.000 0.445 41 A N -0.640 122.073 122.820 -0.179 0.000 1.902 41 A HA -0.154 4.166 4.320 0.000 0.000 0.217 41 A C 2.002 179.526 177.584 -0.100 0.000 1.181 41 A CA 1.679 53.689 52.037 -0.044 0.000 0.623 41 A CB -0.405 18.640 19.000 0.075 0.000 0.818 41 A HN 0.484 nan 8.150 nan 0.000 0.443 42 E N -0.175 119.973 120.200 -0.087 0.000 2.072 42 E HA -0.121 4.229 4.350 0.000 0.000 0.191 42 E C 2.069 178.668 176.600 -0.001 0.000 0.985 42 E CA 0.838 57.234 56.400 -0.008 0.000 0.801 42 E CB -0.294 29.412 29.700 0.011 0.000 0.750 42 E HN 0.541 nan 8.360 nan 0.000 0.452 43 I N 1.091 121.587 120.570 -0.124 0.000 2.226 43 I HA -0.214 3.956 4.170 0.000 0.000 0.245 43 I C 2.439 178.337 176.117 -0.366 0.000 1.100 43 I CA 1.035 62.250 61.300 -0.141 0.000 1.374 43 I CB -1.364 36.569 38.000 -0.111 0.000 1.057 43 I HN -0.054 nan 8.210 nan 0.000 0.413 44 A N 0.610 123.044 122.820 -0.644 0.000 1.933 44 A HA -0.244 4.076 4.320 0.000 0.000 0.218 44 A C 2.464 179.657 177.584 -0.652 0.000 1.175 44 A CA 1.835 53.142 52.037 -1.216 0.000 0.628 44 A CB -0.533 17.983 19.000 -0.806 0.000 0.814 44 A HN 0.386 nan 8.150 nan 0.000 0.444 45 K N -1.320 118.880 120.400 -0.333 0.000 2.057 45 K HA -0.183 4.137 4.320 0.000 0.000 0.206 45 K C 1.947 178.378 176.600 -0.283 0.000 1.050 45 K CA 1.424 57.559 56.287 -0.253 0.000 0.935 45 K CB -0.286 32.082 32.500 -0.220 0.000 0.715 45 K HN 0.637 nan 8.250 nan 0.000 0.439 46 H N -0.830 118.137 119.070 -0.172 0.000 2.428 46 H HA -0.035 4.521 4.556 0.000 0.000 0.296 46 H C 1.915 177.186 175.328 -0.095 0.000 1.062 46 H CA 1.292 57.275 56.048 -0.108 0.000 1.350 46 H CB 0.165 29.877 29.762 -0.083 0.000 1.403 46 H HN 0.322 nan 8.280 nan 0.000 0.533 47 C N -0.346 118.918 119.300 -0.059 0.000 2.673 47 C HA 0.265 4.725 4.460 0.000 0.000 0.264 47 C C 1.542 176.542 174.990 0.016 0.000 1.304 47 C CA 0.554 59.581 59.018 0.015 0.000 1.727 47 C CB -0.394 27.430 27.740 0.141 0.000 1.932 47 C HN 0.780 nan 8.230 nan 0.000 0.563 48 G N 1.812 110.540 108.800 -0.120 0.000 2.289 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.280 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.280 48 G C -0.374 174.576 174.900 0.083 0.000 1.089 48 G CA 0.475 45.552 45.100 -0.039 0.000 0.939 48 G HN 0.751 nan 8.290 nan 0.000 0.499 49 F N -1.910 118.073 119.950 0.054 0.000 2.613 49 F HA 0.892 5.419 4.527 0.000 0.000 0.314 49 F C -0.235 175.649 175.800 0.141 0.000 1.075 49 F CA -2.488 55.557 58.000 0.074 0.000 0.945 49 F CB 1.241 40.277 39.000 0.060 0.000 1.310 49 F HN 0.029 nan 8.300 nan 0.000 0.467 50 K N 1.304 121.978 120.400 0.455 0.000 2.098 50 K HA 0.566 4.886 4.320 0.000 0.000 0.258 50 K C -1.600 175.286 176.600 0.476 0.000 0.973 50 K CA -0.771 55.715 56.287 0.333 0.000 0.898 50 K CB 1.725 34.301 32.500 0.127 0.000 1.057 50 K HN 0.788 nan 8.250 nan 0.000 0.447 51 Y N -1.430 118.996 120.300 0.210 0.000 2.655 51 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 51 Y C -1.359 174.600 175.900 0.098 0.000 1.154 51 Y CA -1.443 56.761 58.100 0.173 0.000 1.055 51 Y CB 1.294 39.921 38.460 0.279 0.000 1.295 51 Y HN 0.339 nan 8.280 nan 0.000 0.465 52 K N 2.619 123.103 120.400 0.139 0.000 2.502 52 K HA 0.534 4.854 4.320 0.000 0.000 0.254 52 K C -1.779 174.908 176.600 0.145 0.000 0.947 52 K CA -0.555 55.766 56.287 0.057 0.000 0.834 52 K CB 1.084 33.606 32.500 0.036 0.000 1.112 52 K HN 0.876 nan 8.250 nan 0.000 0.427 53 L N 3.958 125.275 121.223 0.156 0.000 2.367 53 L HA 0.276 4.616 4.340 0.000 0.000 0.275 53 L C 0.380 177.254 176.870 0.007 0.000 1.129 53 L CA -0.140 54.754 54.840 0.091 0.000 0.839 53 L CB 0.984 43.078 42.059 0.057 0.000 1.133 53 L HN 0.756 nan 8.230 nan 0.000 0.453 54 T N 0.725 115.248 114.554 -0.052 0.000 2.900 54 T HA 0.596 4.946 4.350 0.000 0.000 0.295 54 T C -0.467 174.161 174.700 -0.119 0.000 1.044 54 T CA -0.873 61.195 62.100 -0.053 0.000 0.995 54 T CB 1.922 70.784 68.868 -0.011 0.000 1.072 54 T HN 0.155 nan 8.240 nan 0.000 0.473 55 I N 2.992 123.500 120.570 -0.104 0.000 2.342 55 I HA 0.265 4.435 4.170 0.000 0.000 0.291 55 I C 0.983 177.058 176.117 -0.071 0.000 1.010 55 I CA -1.202 60.028 61.300 -0.117 0.000 1.308 55 I CB 1.254 39.204 38.000 -0.083 0.000 1.400 55 I HN 0.697 nan 8.210 nan 0.000 0.488 56 V N 7.704 127.564 119.914 -0.089 0.000 2.625 56 V HA -0.008 4.112 4.120 0.000 0.000 0.305 56 V C 1.667 177.737 176.094 -0.040 0.000 1.055 56 V CA 0.997 63.258 62.300 -0.065 0.000 1.209 56 V CB 0.824 32.590 31.823 -0.094 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.194 113.984 108.800 -0.017 0.000 2.505 57 G HA2 -0.281 3.680 3.960 0.000 0.000 0.220 57 G HA3 -0.281 3.680 3.960 0.000 0.000 0.220 57 G C 0.903 175.801 174.900 -0.002 0.000 1.145 57 G CA 1.022 46.120 45.100 -0.004 0.000 0.761 57 G HN 1.030 nan 8.290 nan 0.000 0.571 58 D N -0.843 119.557 120.400 -0.000 0.000 2.339 58 D HA 0.226 4.867 4.640 0.000 0.000 0.217 58 D C 1.686 177.984 176.300 -0.003 0.000 1.050 58 D CA 0.533 54.537 54.000 0.007 0.000 0.856 58 D CB -0.643 40.170 40.800 0.022 0.000 0.922 58 D HN 0.542 nan 8.370 nan 0.000 0.518 59 G N 0.394 109.175 108.800 -0.031 0.000 2.203 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 59 G C 0.036 174.889 174.900 -0.080 0.000 1.012 59 G CA 0.590 45.655 45.100 -0.059 0.000 0.749 59 G HN 0.506 nan 8.290 nan 0.000 0.512 60 K N -1.669 118.693 120.400 -0.064 0.000 2.221 60 K HA 0.614 4.934 4.320 0.000 0.000 0.243 60 K C 0.617 177.163 176.600 -0.090 0.000 0.968 60 K CA -1.084 55.192 56.287 -0.018 0.000 0.846 60 K CB 1.166 33.711 32.500 0.074 0.000 1.141 60 K HN 0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.540 120.876 120.300 0.060 0.000 2.176 61 Y HA 0.068 4.618 4.550 0.000 0.000 0.291 61 Y C 1.125 177.084 175.900 0.097 0.000 1.122 61 Y CA 1.145 59.279 58.100 0.056 0.000 1.128 61 Y CB 0.477 38.967 38.460 0.051 0.000 1.005 61 Y HN 0.801 nan 8.280 nan 0.000 0.509 62 G N -0.719 108.259 108.800 0.297 0.000 2.380 62 G HA2 0.481 4.441 3.960 0.000 0.000 0.250 62 G HA3 0.481 4.441 3.960 0.000 0.000 0.250 62 G C -1.699 173.435 174.900 0.389 0.000 1.578 62 G CA -0.508 44.783 45.100 0.319 0.000 0.974 62 G HN 0.458 nan 8.290 nan 0.000 0.680 63 A N 2.285 125.302 122.820 0.328 0.000 2.606 63 A HA 0.934 5.254 4.320 0.000 0.000 0.293 63 A C -0.375 177.035 177.584 -0.289 0.000 1.082 63 A CA -0.776 51.315 52.037 0.089 0.000 0.685 63 A CB 1.794 20.808 19.000 0.024 0.000 1.284 63 A HN 1.093 nan 8.150 nan 0.000 0.408 64 R N 1.325 121.315 120.500 -0.850 0.000 2.294 64 R HA 0.255 4.595 4.340 0.000 0.000 0.319 64 R C -0.923 175.099 176.300 -0.464 0.000 0.984 64 R CA -0.500 54.983 56.100 -1.028 0.000 0.861 64 R CB 0.746 30.088 30.300 -1.598 0.000 1.104 64 R HN 0.865 nan 8.270 nan 0.000 0.451 65 D N 3.368 123.593 120.400 -0.293 0.000 2.458 65 D HA -0.024 4.616 4.640 0.000 0.000 0.243 65 D C 0.709 176.916 176.300 -0.155 0.000 1.146 65 D CA 0.332 54.233 54.000 -0.164 0.000 0.877 65 D CB 1.548 42.289 40.800 -0.099 0.000 1.176 65 D HN 0.684 nan 8.370 nan 0.000 0.461 66 A N 4.694 127.447 122.820 -0.112 0.000 1.902 66 A HA -0.190 4.130 4.320 0.000 0.000 0.217 66 A C 1.705 179.251 177.584 -0.062 0.000 1.181 66 A CA 1.374 53.360 52.037 -0.085 0.000 0.623 66 A CB -0.057 18.911 19.000 -0.054 0.000 0.818 66 A HN 0.685 nan 8.150 nan 0.000 0.443 67 D N -0.802 119.568 120.400 -0.051 0.000 2.144 67 D HA -0.088 4.552 4.640 0.000 0.000 0.207 67 D C 2.241 178.519 176.300 -0.036 0.000 0.970 67 D CA 2.132 56.111 54.000 -0.036 0.000 0.853 67 D CB -0.579 40.204 40.800 -0.027 0.000 1.007 67 D HN 0.607 nan 8.370 nan 0.000 0.469 68 T N -1.542 112.986 114.554 -0.043 0.000 3.054 68 T HA -0.000 4.350 4.350 0.000 0.000 0.259 68 T C 0.963 175.641 174.700 -0.037 0.000 1.092 68 T CA 0.245 62.324 62.100 -0.035 0.000 1.121 68 T CB 0.277 69.125 68.868 -0.033 0.000 0.912 68 T HN -0.147 nan 8.240 nan 0.000 0.489 69 K N 0.324 120.681 120.400 -0.073 0.000 3.341 69 K HA -0.111 4.209 4.320 0.000 0.000 0.305 69 K C -0.176 176.376 176.600 -0.081 0.000 1.270 69 K CA 0.402 56.629 56.287 -0.098 0.000 0.897 69 K CB -2.597 29.881 32.500 -0.036 0.000 1.264 69 K HN 0.587 nan 8.250 nan 0.000 0.468 70 I N 0.478 121.017 120.570 -0.050 0.000 2.396 70 I HA 0.174 4.344 4.170 0.000 0.000 0.292 70 I C 0.621 176.775 176.117 0.062 0.000 0.999 70 I CA -0.718 60.632 61.300 0.084 0.000 1.310 70 I CB 0.531 38.555 38.000 0.040 0.000 1.404 70 I HN -0.038 nan 8.210 nan 0.000 0.496 71 W N 6.160 127.621 121.300 0.268 0.000 2.272 71 W HA 0.184 4.844 4.660 0.000 0.000 0.318 71 W C 0.443 177.086 176.519 0.206 0.000 1.255 71 W CA -0.086 57.367 57.345 0.180 0.000 1.200 71 W CB 0.496 29.999 29.460 0.071 0.000 1.170 71 W HN 0.517 nan 8.180 nan 0.000 0.549 72 N N 1.602 120.507 118.700 0.342 0.000 2.813 72 N HA 0.792 5.532 4.740 0.000 0.000 0.320 72 N C 0.544 176.187 175.510 0.223 0.000 1.315 72 N CA 0.001 53.190 53.050 0.232 0.000 0.871 72 N CB 0.070 38.634 38.487 0.129 0.000 1.241 72 N HN 0.689 nan 8.380 nan 0.000 0.602 73 G N -0.760 108.122 108.800 0.137 0.000 2.641 73 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 73 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 73 G C 0.615 175.553 174.900 0.063 0.000 1.315 73 G CA 0.495 45.648 45.100 0.089 0.000 0.907 73 G HN 0.675 nan 8.290 nan 0.000 0.572 74 M N -0.569 119.040 119.600 0.014 0.000 2.159 74 M HA -0.091 4.389 4.480 0.000 0.000 0.263 74 M C 2.787 179.071 176.300 -0.027 0.000 1.063 74 M CA 1.917 57.205 55.300 -0.021 0.000 1.110 74 M CB -0.520 32.050 32.600 -0.050 0.000 1.374 74 M HN 0.384 nan 8.290 nan 0.000 0.411 75 V N 0.343 120.259 119.914 0.004 0.000 2.287 75 V HA -0.225 3.895 4.120 0.000 0.000 0.248 75 V C 2.586 178.601 176.094 -0.133 0.000 1.053 75 V CA 2.271 64.503 62.300 -0.114 0.000 1.027 75 V CB -1.681 30.088 31.823 -0.091 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.597 108.245 108.800 0.070 0.000 2.442 76 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 76 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 76 G C 1.437 176.395 174.900 0.097 0.000 1.141 76 G CA 0.815 46.008 45.100 0.155 0.000 0.763 76 G HN 0.583 nan 8.290 nan 0.000 0.554 77 E N 0.099 120.335 120.200 0.060 0.000 2.110 77 E HA -0.066 4.284 4.350 0.000 0.000 0.193 77 E C 2.550 179.128 176.600 -0.038 0.000 0.988 77 E CA 0.578 57.001 56.400 0.037 0.000 0.804 77 E CB -0.158 29.545 29.700 0.004 0.000 0.745 77 E HN 0.439 nan 8.360 nan 0.000 0.458 78 L N 0.352 121.503 121.223 -0.120 0.000 2.068 78 L HA -0.114 4.226 4.340 0.000 0.000 0.204 78 L C 2.538 179.263 176.870 -0.242 0.000 1.076 78 L CA 0.494 55.227 54.840 -0.178 0.000 0.753 78 L CB -0.398 41.522 42.059 -0.232 0.000 0.910 78 L HN -0.009 nan 8.230 nan 0.000 0.439 79 V N -0.814 118.874 119.914 -0.376 0.000 2.332 79 V HA -0.300 3.820 4.120 0.000 0.000 0.248 79 V C 1.850 177.611 176.094 -0.555 0.000 1.055 79 V CA 1.821 63.781 62.300 -0.567 0.000 1.038 79 V CB -0.640 30.663 31.823 -0.868 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.194 120.473 120.300 -0.035 0.000 2.461 80 Y HA 0.457 5.007 4.550 0.000 0.000 0.277 80 Y C 1.823 177.708 175.900 -0.026 0.000 1.182 80 Y CA 0.040 58.131 58.100 -0.014 0.000 1.276 80 Y CB -0.308 38.158 38.460 0.010 0.000 1.087 80 Y HN 0.311 nan 8.280 nan 0.000 0.519 81 G N 0.150 108.959 108.800 0.016 0.000 2.147 81 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 81 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 81 G C 1.303 176.209 174.900 0.011 0.000 1.005 81 G CA 0.417 45.516 45.100 -0.001 0.000 0.713 81 G HN 0.238 nan 8.290 nan 0.000 0.515 82 K N -0.381 120.035 120.400 0.027 0.000 2.305 82 K HA 0.471 4.791 4.320 0.000 0.000 0.199 82 K C 1.267 177.862 176.600 -0.008 0.000 1.047 82 K CA 1.294 57.593 56.287 0.020 0.000 0.976 82 K CB 0.269 32.794 32.500 0.042 0.000 0.765 82 K HN 1.090 nan 8.250 nan 0.000 0.474 83 A N 0.637 123.440 122.820 -0.030 0.000 2.515 83 A HA 0.435 4.755 4.320 0.000 0.000 0.296 83 A C -0.388 177.150 177.584 -0.077 0.000 1.094 83 A CA -0.654 51.354 52.037 -0.049 0.000 0.718 83 A CB 1.237 20.206 19.000 -0.052 0.000 1.307 83 A HN -0.066 nan 8.150 nan 0.000 0.408 84 D N -0.141 120.204 120.400 -0.092 0.000 2.355 84 D HA 0.211 4.851 4.640 0.000 0.000 0.206 84 D C 0.035 176.247 176.300 -0.147 0.000 1.010 84 D CA 1.128 55.053 54.000 -0.126 0.000 0.875 84 D CB 0.811 41.520 40.800 -0.151 0.000 0.966 84 D HN 0.465 nan 8.370 nan 0.000 0.512 85 I N -0.241 120.251 120.570 -0.130 0.000 2.828 85 I HA 0.414 4.584 4.170 0.000 0.000 0.295 85 I C -2.067 173.995 176.117 -0.091 0.000 1.459 85 I CA -0.785 60.441 61.300 -0.123 0.000 1.015 85 I CB 2.114 40.033 38.000 -0.135 0.000 1.345 85 I HN -0.203 nan 8.210 nan 0.000 0.449 86 A N 7.879 130.650 122.820 -0.082 0.000 2.304 86 A HA 0.800 5.120 4.320 0.000 0.000 0.314 86 A C -1.061 176.517 177.584 -0.010 0.000 1.187 86 A CA -0.419 51.584 52.037 -0.055 0.000 0.810 86 A CB 0.684 19.646 19.000 -0.063 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.571 123.128 120.570 -0.022 0.000 2.464 87 I HA 0.605 4.775 4.170 0.000 0.000 0.277 87 I C 0.222 176.334 176.117 -0.009 0.000 1.040 87 I CA 0.081 61.372 61.300 -0.015 0.000 1.153 87 I CB 1.227 39.180 38.000 -0.079 0.000 1.274 87 I HN 0.811 nan 8.210 nan 0.000 0.469 88 A N 7.631 130.487 122.820 0.061 0.000 2.511 88 A HA 0.702 5.022 4.320 0.000 0.000 0.293 88 A C -2.802 174.735 177.584 -0.077 0.000 1.098 88 A CA -0.881 51.147 52.037 -0.015 0.000 0.643 88 A CB 1.274 20.236 19.000 -0.064 0.000 1.302 88 A HN 0.346 nan 8.150 nan 0.000 0.446 89 P HA 0.288 nan 4.420 nan 0.000 0.226 89 P C -0.841 175.915 177.300 -0.907 0.000 1.783 89 P CA 0.167 62.449 63.100 -1.363 0.000 0.980 89 P CB -0.385 30.235 31.700 -1.800 0.000 1.967 90 L N 2.079 123.109 121.223 -0.323 0.000 2.257 90 L HA 0.327 4.667 4.340 0.000 0.000 0.290 90 L C 0.094 177.011 176.870 0.077 0.000 1.044 90 L CA 0.124 54.989 54.840 0.041 0.000 0.810 90 L CB 0.833 43.043 42.059 0.253 0.000 1.193 90 L HN -0.042 nan 8.230 nan 0.000 0.425 91 T N 6.375 120.963 114.554 0.056 0.000 2.870 91 T HA 0.333 4.683 4.350 0.000 0.000 0.300 91 T C 0.541 175.064 174.700 -0.296 0.000 0.989 91 T CA -0.003 62.087 62.100 -0.016 0.000 1.139 91 T CB 0.053 68.900 68.868 -0.035 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.549 124.769 120.570 -0.583 0.000 2.505 92 I HA 0.191 4.361 4.170 0.000 0.000 0.287 92 I C 1.115 176.949 176.117 -0.472 0.000 1.104 92 I CA 0.008 60.685 61.300 -1.037 0.000 1.387 92 I CB 0.044 37.547 38.000 -0.828 0.000 1.404 92 I HN 0.714 nan 8.210 nan 0.000 0.528 93 T N 2.830 117.205 114.554 -0.299 0.000 2.906 93 T HA 0.326 4.676 4.350 0.000 0.000 0.295 93 T C 0.483 175.186 174.700 0.005 0.000 1.075 93 T CA -0.905 61.144 62.100 -0.085 0.000 1.005 93 T CB 1.875 70.747 68.868 0.005 0.000 1.136 93 T HN 0.362 nan 8.240 nan 0.000 0.498 94 L N 2.738 123.971 121.223 0.016 0.000 2.017 94 L HA -0.019 4.321 4.340 0.000 0.000 0.208 94 L C 2.670 179.597 176.870 0.094 0.000 1.073 94 L CA 2.610 57.475 54.840 0.043 0.000 0.745 94 L CB -1.003 41.070 42.059 0.024 0.000 0.894 94 L HN 0.795 nan 8.230 nan 0.000 0.432 95 V N -2.329 117.662 119.914 0.128 0.000 2.490 95 V HA -0.232 3.888 4.120 0.000 0.000 0.250 95 V C 2.565 178.815 176.094 0.261 0.000 1.061 95 V CA 1.957 64.390 62.300 0.223 0.000 1.064 95 V CB -1.034 30.951 31.823 0.271 0.000 0.670 95 V HN 0.492 nan 8.190 nan 0.000 0.461 96 R N 0.338 120.963 120.500 0.209 0.000 2.075 96 R HA -0.021 4.319 4.340 0.000 0.000 0.226 96 R C 2.438 178.773 176.300 0.058 0.000 1.114 96 R CA 1.420 57.565 56.100 0.074 0.000 0.972 96 R CB -0.325 30.154 30.300 0.298 0.000 0.869 96 R HN 0.636 nan 8.270 nan 0.000 0.437 97 E N 1.142 121.477 120.200 0.225 0.000 2.333 97 E HA -0.180 4.170 4.350 0.000 0.000 0.198 97 E C 1.210 177.832 176.600 0.036 0.000 1.007 97 E CA 1.030 57.541 56.400 0.186 0.000 0.845 97 E CB 0.190 30.012 29.700 0.204 0.000 0.766 97 E HN 0.320 nan 8.360 nan 0.000 0.507 98 E N -0.807 119.407 120.200 0.025 0.000 2.274 98 E HA -0.108 4.242 4.350 0.000 0.000 0.194 98 E C 1.784 178.350 176.600 -0.058 0.000 0.996 98 E CA 1.148 57.553 56.400 0.009 0.000 0.840 98 E CB 0.457 30.195 29.700 0.063 0.000 0.772 98 E HN 0.359 nan 8.360 nan 0.000 0.491 99 V N -1.618 118.192 119.914 -0.172 0.000 3.570 99 V HA 0.269 4.389 4.120 0.000 0.000 0.257 99 V C 0.739 176.622 176.094 -0.351 0.000 1.272 99 V CA -0.271 61.852 62.300 -0.293 0.000 1.079 99 V CB -0.182 31.322 31.823 -0.532 0.000 0.829 99 V HN 0.104 nan 8.190 nan 0.000 0.454 100 I N -2.562 117.790 120.570 -0.363 0.000 3.145 100 I HA 0.749 4.919 4.170 0.000 0.000 0.313 100 I C -1.505 174.407 176.117 -0.342 0.000 1.122 100 I CA -0.841 60.222 61.300 -0.395 0.000 0.987 100 I CB 2.149 39.820 38.000 -0.548 0.000 1.236 100 I HN -0.190 nan 8.210 nan 0.000 0.453 101 D N 1.839 122.040 120.400 -0.332 0.000 2.163 101 D HA 0.564 5.204 4.640 0.000 0.000 0.248 101 D C -1.298 174.816 176.300 -0.309 0.000 1.035 101 D CA 0.257 54.131 54.000 -0.210 0.000 0.872 101 D CB 1.876 42.604 40.800 -0.120 0.000 1.183 101 D HN 0.289 nan 8.370 nan 0.000 0.445 102 F N 0.390 120.322 119.950 -0.031 0.000 2.532 102 F HA 0.264 4.792 4.527 0.000 0.000 0.321 102 F C 1.029 176.837 175.800 0.013 0.000 1.089 102 F CA -0.791 57.206 58.000 -0.005 0.000 0.926 102 F CB 1.542 40.536 39.000 -0.009 0.000 1.168 102 F HN 0.145 nan 8.300 nan 0.000 0.459 103 S N 2.074 117.937 115.700 0.272 0.000 2.634 103 S HA 0.417 4.887 4.470 0.000 0.000 0.261 103 S C -0.073 174.625 174.600 0.163 0.000 1.271 103 S CA -1.022 57.286 58.200 0.180 0.000 0.985 103 S CB 0.639 63.952 63.200 0.187 0.000 0.968 103 S HN 0.389 nan 8.310 nan 0.000 0.568 104 K N 1.895 122.361 120.400 0.109 0.000 2.380 104 K HA 0.256 4.576 4.320 0.000 0.000 0.267 104 K C -2.294 174.353 176.600 0.078 0.000 0.990 104 K CA -1.688 54.637 56.287 0.064 0.000 0.946 104 K CB -0.343 32.186 32.500 0.048 0.000 0.937 104 K HN 0.541 nan 8.250 nan 0.000 0.491 105 P HA -0.017 nan 4.420 nan 0.000 0.268 105 P C 0.101 177.426 177.300 0.042 0.000 1.205 105 P CA 0.128 63.189 63.100 -0.065 0.000 0.771 105 P CB 0.151 31.747 31.700 -0.172 0.000 0.858 106 F N 0.559 120.563 119.950 0.091 0.000 2.721 106 F HA 0.536 5.064 4.527 0.000 0.000 0.301 106 F C 0.491 176.367 175.800 0.126 0.000 1.096 106 F CA -0.483 57.592 58.000 0.125 0.000 1.308 106 F CB 0.218 39.331 39.000 0.189 0.000 1.086 106 F HN 0.105 nan 8.300 nan 0.000 0.587 107 M N 0.427 119.904 119.600 -0.205 0.000 2.414 107 M HA 0.476 4.956 4.480 0.000 0.000 0.287 107 M C -1.552 174.520 176.300 -0.381 0.000 1.181 107 M CA -0.304 54.878 55.300 -0.197 0.000 0.933 107 M CB 2.194 34.720 32.600 -0.124 0.000 1.732 107 M HN -0.107 nan 8.290 nan 0.000 0.486 108 S N 4.943 120.461 115.700 -0.303 0.000 2.509 108 S HA 0.916 5.386 4.470 0.000 0.000 0.297 108 S C -1.101 173.282 174.600 -0.363 0.000 1.118 108 S CA -0.785 57.222 58.200 -0.320 0.000 1.074 108 S CB 1.516 64.595 63.200 -0.202 0.000 1.038 108 S HN 0.583 nan 8.310 nan 0.000 0.498 109 L N -0.491 120.498 121.223 -0.391 0.000 3.064 109 L HA 1.010 5.350 4.340 0.000 0.000 0.282 109 L C -0.526 176.163 176.870 -0.302 0.000 1.045 109 L CA -0.765 53.868 54.840 -0.344 0.000 0.986 109 L CB 0.886 42.676 42.059 -0.448 0.000 1.571 109 L HN 0.792 nan 8.230 nan 0.000 0.377 110 G N -0.207 108.442 108.800 -0.253 0.000 2.677 110 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 110 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 110 G C -1.273 173.472 174.900 -0.258 0.000 1.435 110 G CA -0.828 44.111 45.100 -0.267 0.000 0.826 110 G HN 0.651 nan 8.290 nan 0.000 0.491 111 I N 1.568 121.923 120.570 -0.359 0.000 2.648 111 I HA 0.309 4.479 4.170 0.000 0.000 0.284 111 I C 0.923 176.911 176.117 -0.216 0.000 1.153 111 I CA 0.410 61.513 61.300 -0.329 0.000 1.426 111 I CB 1.066 38.734 38.000 -0.554 0.000 1.381 111 I HN 0.611 nan 8.210 nan 0.000 0.571 112 S N 6.184 121.806 115.700 -0.130 0.000 2.697 112 S HA 0.720 5.190 4.470 0.000 0.000 0.289 112 S C -0.769 173.803 174.600 -0.045 0.000 1.149 112 S CA -0.975 57.184 58.200 -0.068 0.000 0.850 112 S CB 1.809 64.988 63.200 -0.035 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.491 113 I N 1.416 121.975 120.570 -0.018 0.000 2.378 113 I HA 0.415 4.585 4.170 0.000 0.000 0.291 113 I C -0.390 175.738 176.117 0.018 0.000 0.992 113 I CA -0.503 60.788 61.300 -0.015 0.000 1.154 113 I CB 1.753 39.739 38.000 -0.023 0.000 1.315 113 I HN 0.628 nan 8.210 nan 0.000 0.448 114 M N 8.474 128.100 119.600 0.044 0.000 2.205 114 M HA 0.631 5.111 4.480 0.000 0.000 0.344 114 M C -1.104 175.247 176.300 0.086 0.000 1.085 114 M CA -0.500 54.858 55.300 0.097 0.000 1.001 114 M CB 1.269 33.981 32.600 0.187 0.000 1.626 114 M HN 0.629 nan 8.290 nan 0.000 0.442 115 I N 0.895 121.507 120.570 0.070 0.000 3.002 115 I HA 0.597 4.767 4.170 0.000 0.000 0.310 115 I C -1.111 175.048 176.117 0.069 0.000 1.087 115 I CA -1.147 60.188 61.300 0.059 0.000 1.017 115 I CB 1.975 39.994 38.000 0.031 0.000 1.226 115 I HN 0.676 nan 8.210 nan 0.000 0.443 116 K N 2.808 123.249 120.400 0.068 0.000 2.249 116 K HA 0.285 4.605 4.320 0.000 0.000 0.280 116 K C -0.398 176.229 176.600 0.045 0.000 1.033 116 K CA -0.486 55.838 56.287 0.062 0.000 0.946 116 K CB 0.822 33.361 32.500 0.065 0.000 1.005 116 K HN 0.580 nan 8.250 nan 0.000 0.469 117 K N 1.817 122.240 120.400 0.040 0.000 2.530 117 K HA -0.097 4.223 4.320 0.000 0.000 0.280 117 K C 0.785 177.401 176.600 0.027 0.000 1.004 117 K CA 1.365 57.670 56.287 0.031 0.000 1.071 117 K CB 0.184 32.700 32.500 0.027 0.000 0.876 117 K HN 0.983 nan 8.250 nan 0.000 0.487 118 G N 1.669 110.483 108.800 0.022 0.000 2.194 118 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 118 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 118 G C 0.265 175.175 174.900 0.018 0.000 0.987 118 G CA 0.270 45.381 45.100 0.019 0.000 0.635 118 G HN 0.756 nan 8.290 nan 0.000 0.520 119 T N 0.667 115.234 114.554 0.021 0.000 2.901 119 T HA 0.550 4.900 4.350 0.000 0.000 0.301 119 T C -1.294 173.411 174.700 0.008 0.000 1.012 119 T CA -0.655 61.456 62.100 0.017 0.000 1.135 119 T CB 1.672 70.553 68.868 0.022 0.000 0.936 119 T HN 0.200 nan 8.240 nan 0.000 0.539 120 P HA 0.292 nan 4.420 nan 0.000 0.231 120 P C -0.965 176.328 177.300 -0.012 0.000 1.756 120 P CA -0.245 62.853 63.100 -0.003 0.000 0.990 120 P CB -0.474 31.225 31.700 -0.002 0.000 1.973 121 I N 1.537 122.099 120.570 -0.014 0.000 2.607 121 I HA 0.194 4.364 4.170 0.000 0.000 0.290 121 I C 0.789 176.894 176.117 -0.021 0.000 1.129 121 I CA -0.568 60.715 61.300 -0.029 0.000 1.042 121 I CB 2.536 40.509 38.000 -0.045 0.000 1.242 121 I HN 0.011 nan 8.210 nan 0.000 0.421 122 E N 3.581 123.768 120.200 -0.022 0.000 2.606 122 E HA 0.184 4.534 4.350 0.000 0.000 0.224 122 E C -0.257 176.337 176.600 -0.010 0.000 0.930 122 E CA 0.192 56.585 56.400 -0.012 0.000 1.125 122 E CB 0.747 30.442 29.700 -0.008 0.000 1.123 122 E HN 0.662 nan 8.360 nan 0.000 0.522 123 S N -2.000 113.688 115.700 -0.019 0.000 2.636 123 S HA 0.665 5.135 4.470 0.000 0.000 0.268 123 S C 0.867 175.457 174.600 -0.017 0.000 1.159 123 S CA -0.431 57.766 58.200 -0.004 0.000 0.815 123 S CB 0.601 63.804 63.200 0.005 0.000 1.130 123 S HN 0.036 nan 8.310 nan 0.000 0.471 124 A N 0.611 123.455 122.820 0.040 0.000 1.933 124 A HA 0.022 4.342 4.320 0.000 0.000 0.218 124 A C 1.870 179.461 177.584 0.013 0.000 1.175 124 A CA 2.012 54.089 52.037 0.066 0.000 0.628 124 A CB -1.234 17.959 19.000 0.322 0.000 0.814 124 A HN 0.906 nan 8.150 nan 0.000 0.444 125 E N 0.230 120.437 120.200 0.011 0.000 2.085 125 E HA -0.186 4.164 4.350 0.000 0.000 0.194 125 E C 1.479 178.055 176.600 -0.040 0.000 0.994 125 E CA 1.516 57.905 56.400 -0.019 0.000 0.801 125 E CB -0.124 29.561 29.700 -0.024 0.000 0.743 125 E HN 0.545 nan 8.360 nan 0.000 0.453 126 D N -0.186 120.185 120.400 -0.049 0.000 2.104 126 D HA -0.157 4.483 4.640 0.000 0.000 0.194 126 D C 1.969 178.207 176.300 -0.103 0.000 0.994 126 D CA 0.834 54.797 54.000 -0.061 0.000 0.830 126 D CB -0.226 40.541 40.800 -0.054 0.000 0.959 126 D HN 0.197 nan 8.370 nan 0.000 0.452 127 L N 0.881 121.994 121.223 -0.183 0.000 2.046 127 L HA -0.180 4.160 4.340 0.000 0.000 0.208 127 L C 2.505 179.218 176.870 -0.261 0.000 1.077 127 L CA 1.455 56.081 54.840 -0.357 0.000 0.747 127 L CB -0.536 41.063 42.059 -0.766 0.000 0.896 127 L HN 0.090 nan 8.230 nan 0.000 0.432 128 S N -0.721 114.890 115.700 -0.148 0.000 2.447 128 S HA -0.140 4.330 4.470 0.000 0.000 0.233 128 S C 1.656 176.254 174.600 -0.002 0.000 1.006 128 S CA 0.683 58.878 58.200 -0.009 0.000 0.957 128 S CB -0.221 63.006 63.200 0.045 0.000 0.773 128 S HN 0.392 nan 8.310 nan 0.000 0.507 129 K N 1.018 121.401 120.400 -0.028 0.000 2.437 129 K HA 0.168 4.488 4.320 0.000 0.000 0.198 129 K C 0.117 176.702 176.600 -0.025 0.000 1.024 129 K CA -0.019 56.257 56.287 -0.019 0.000 1.148 129 K CB 0.204 32.692 32.500 -0.020 0.000 0.860 129 K HN 0.714 nan 8.250 nan 0.000 0.515 130 Q N -1.647 118.131 119.800 -0.037 0.000 2.553 130 Q HA 0.263 4.603 4.340 0.000 0.000 0.293 130 Q C 0.191 176.152 176.000 -0.064 0.000 1.038 130 Q CA -0.873 54.907 55.803 -0.038 0.000 0.777 130 Q CB 1.170 29.888 28.738 -0.034 0.000 1.487 130 Q HN -0.030 nan 8.270 nan 0.000 0.426 131 T N -4.366 110.152 114.554 -0.060 0.000 3.087 131 T HA 0.226 4.576 4.350 0.000 0.000 0.283 131 T C 0.832 175.502 174.700 -0.050 0.000 0.956 131 T CA 0.329 62.372 62.100 -0.094 0.000 0.894 131 T CB 0.082 68.915 68.868 -0.058 0.000 1.160 131 T HN 0.640 nan 8.240 nan 0.000 0.532 132 E N 0.980 121.167 120.200 -0.021 0.000 2.107 132 E HA 0.136 4.486 4.350 0.000 0.000 0.191 132 E C 0.013 176.625 176.600 0.019 0.000 0.982 132 E CA 0.573 56.974 56.400 0.002 0.000 0.809 132 E CB 0.077 29.780 29.700 0.005 0.000 0.756 132 E HN 0.609 nan 8.360 nan 0.000 0.459 133 I N 1.531 122.112 120.570 0.020 0.000 2.312 133 I HA 0.265 4.435 4.170 0.000 0.000 0.290 133 I C 0.027 176.197 176.117 0.089 0.000 1.008 133 I CA -0.799 60.535 61.300 0.057 0.000 1.226 133 I CB 1.522 39.548 38.000 0.043 0.000 1.371 133 I HN 0.022 nan 8.210 nan 0.000 0.468 134 A N 6.962 129.853 122.820 0.118 0.000 2.287 134 A HA 0.745 5.065 4.320 0.000 0.000 0.273 134 A C -0.982 176.654 177.584 0.087 0.000 1.091 134 A CA -0.054 52.054 52.037 0.119 0.000 0.817 134 A CB 0.539 19.684 19.000 0.243 0.000 1.069 134 A HN 0.709 nan 8.150 nan 0.000 0.492 135 Y N -2.390 117.910 120.300 0.001 0.000 2.558 135 Y HA 0.729 5.279 4.550 0.000 0.000 0.333 135 Y C -0.043 175.784 175.900 -0.122 0.000 1.125 135 Y CA -0.552 57.373 58.100 -0.292 0.000 1.039 135 Y CB 0.674 39.001 38.460 -0.222 0.000 1.331 135 Y HN 1.113 nan 8.280 nan 0.000 0.456 136 G N 0.070 108.844 108.800 -0.043 0.000 2.782 136 G HA2 0.684 4.644 3.960 0.000 0.000 0.304 136 G HA3 0.684 4.644 3.960 0.000 0.000 0.304 136 G C -1.229 173.803 174.900 0.220 0.000 1.315 136 G CA -0.402 44.703 45.100 0.007 0.000 0.791 136 G HN 1.244 nan 8.290 nan 0.000 0.519 137 T N -2.719 112.061 114.554 0.377 0.000 2.778 137 T HA 0.658 5.008 4.350 0.000 0.000 0.293 137 T C -0.798 174.280 174.700 0.629 0.000 1.144 137 T CA -0.611 61.739 62.100 0.417 0.000 1.010 137 T CB 1.451 70.552 68.868 0.388 0.000 1.325 137 T HN 0.998 nan 8.240 nan 0.000 0.515 138 L N 1.241 122.746 121.223 0.471 0.000 2.439 138 L HA 0.537 4.877 4.340 0.000 0.000 0.269 138 L C -0.203 176.868 176.870 0.335 0.000 1.179 138 L CA 0.237 55.335 54.840 0.431 0.000 0.828 138 L CB 0.205 42.461 42.059 0.328 0.000 1.106 138 L HN 0.778 nan 8.230 nan 0.000 0.467 139 D N 1.211 121.774 120.400 0.272 0.000 2.264 139 D HA 0.377 5.017 4.640 0.000 0.000 0.249 139 D C 0.009 176.388 176.300 0.131 0.000 1.070 139 D CA 0.653 54.741 54.000 0.147 0.000 0.912 139 D CB 1.052 41.929 40.800 0.128 0.000 1.193 139 D HN 0.669 nan 8.370 nan 0.000 0.427 140 S N 0.190 115.932 115.700 0.070 0.000 3.749 140 S HA -0.044 4.426 4.470 0.000 0.000 0.348 140 S C 0.237 174.923 174.600 0.144 0.000 1.045 140 S CA 0.582 58.837 58.200 0.091 0.000 1.051 140 S CB -1.498 61.765 63.200 0.106 0.000 0.898 140 S HN 0.751 nan 8.310 nan 0.000 0.472 141 G N 0.541 109.410 108.800 0.115 0.000 2.827 141 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 141 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 141 G C 0.572 175.511 174.900 0.065 0.000 1.362 141 G CA 0.131 45.294 45.100 0.105 0.000 0.809 141 G HN 0.689 nan 8.290 nan 0.000 0.522 142 S N -1.149 114.567 115.700 0.027 0.000 2.402 142 S HA -0.091 4.379 4.470 0.000 0.000 0.229 142 S C 2.022 176.638 174.600 0.026 0.000 1.021 142 S CA 2.216 60.425 58.200 0.016 0.000 0.974 142 S CB -0.499 62.686 63.200 -0.026 0.000 0.800 142 S HN 0.471 nan 8.310 nan 0.000 0.484 143 T N 2.145 116.717 114.554 0.029 0.000 2.777 143 T HA -0.007 4.343 4.350 0.000 0.000 0.266 143 T C 1.755 176.618 174.700 0.272 0.000 1.040 143 T CA 1.499 63.656 62.100 0.096 0.000 1.141 143 T CB -0.271 68.642 68.868 0.075 0.000 0.868 143 T HN 0.520 nan 8.240 nan 0.000 0.444 144 K N 0.924 121.459 120.400 0.224 0.000 2.057 144 K HA -0.145 4.175 4.320 0.000 0.000 0.207 144 K C 2.351 178.963 176.600 0.019 0.000 1.049 144 K CA 1.520 57.947 56.287 0.233 0.000 0.931 144 K CB -0.067 32.497 32.500 0.107 0.000 0.714 144 K HN 0.374 nan 8.250 nan 0.000 0.440 145 E N -0.315 119.870 120.200 -0.025 0.000 2.110 145 E HA -0.219 4.131 4.350 0.000 0.000 0.193 145 E C 1.766 178.271 176.600 -0.158 0.000 0.988 145 E CA 1.123 57.447 56.400 -0.125 0.000 0.804 145 E CB -0.209 29.461 29.700 -0.050 0.000 0.745 145 E HN 0.359 nan 8.360 nan 0.000 0.458 146 F N 0.079 119.898 119.950 -0.218 0.000 2.095 146 F HA -0.218 4.309 4.527 0.000 0.000 0.298 146 F C 1.580 177.125 175.800 -0.425 0.000 1.104 146 F CA 1.620 59.414 58.000 -0.343 0.000 1.232 146 F CB -0.338 38.384 39.000 -0.463 0.000 0.987 146 F HN 0.036 nan 8.300 nan 0.000 0.475 147 F N 0.387 120.231 119.950 -0.176 0.000 2.206 147 F HA -0.016 4.511 4.527 0.000 0.000 0.298 147 F C 2.662 178.054 175.800 -0.680 0.000 1.090 147 F CA 1.555 59.420 58.000 -0.225 0.000 1.323 147 F CB -0.776 38.352 39.000 0.214 0.000 1.028 147 F HN -0.125 nan 8.300 nan 0.000 0.492 148 R N 0.167 120.030 120.500 -1.061 0.000 2.148 148 R HA -0.064 4.276 4.340 0.000 0.000 0.227 148 R C 1.769 177.630 176.300 -0.731 0.000 1.103 148 R CA 1.041 56.135 56.100 -1.676 0.000 0.983 148 R CB 0.072 29.563 30.300 -1.348 0.000 0.874 148 R HN 0.008 nan 8.270 nan 0.000 0.451 149 R N -0.172 120.028 120.500 -0.500 0.000 2.334 149 R HA 0.153 4.493 4.340 0.000 0.000 0.212 149 R C 0.392 176.515 176.300 -0.295 0.000 0.897 149 R CA 0.059 55.967 56.100 -0.319 0.000 1.056 149 R CB 0.333 30.482 30.300 -0.253 0.000 1.046 149 R HN 0.008 nan 8.270 nan 0.000 0.513 150 S N 1.166 116.630 115.700 -0.393 0.000 2.549 150 S HA 0.065 4.535 4.470 0.000 0.000 0.286 150 S C 0.847 175.379 174.600 -0.113 0.000 1.314 150 S CA 0.153 58.155 58.200 -0.331 0.000 1.062 150 S CB 0.657 63.598 63.200 -0.433 0.000 0.865 150 S HN 0.147 nan 8.310 nan 0.000 0.498 151 K N 3.517 123.869 120.400 -0.079 0.000 2.358 151 K HA 0.292 4.612 4.320 0.000 0.000 0.200 151 K C -0.243 176.347 176.600 -0.017 0.000 1.030 151 K CA -0.033 56.237 56.287 -0.028 0.000 1.097 151 K CB 0.261 32.741 32.500 -0.033 0.000 0.862 151 K HN 0.594 nan 8.250 nan 0.000 0.534 152 I N 1.656 122.217 120.570 -0.015 0.000 2.471 152 I HA -0.027 4.143 4.170 0.000 0.000 0.286 152 I C 1.649 177.711 176.117 -0.092 0.000 1.079 152 I CA -0.301 60.953 61.300 -0.077 0.000 1.398 152 I CB 1.266 39.184 38.000 -0.137 0.000 1.403 152 I HN 0.134 nan 8.210 nan 0.000 0.530 153 A N 6.551 129.315 122.820 -0.093 0.000 1.894 153 A HA -0.206 4.114 4.320 0.000 0.000 0.220 153 A C 2.176 179.734 177.584 -0.043 0.000 1.237 153 A CA 2.408 54.414 52.037 -0.053 0.000 0.660 153 A CB -0.867 18.098 19.000 -0.059 0.000 0.835 153 A HN 0.621 nan 8.150 nan 0.000 0.461 154 V N -1.096 118.720 119.914 -0.164 0.000 2.295 154 V HA -0.240 3.880 4.120 0.000 0.000 0.246 154 V C 2.386 178.558 176.094 0.129 0.000 1.049 154 V CA 2.215 64.455 62.300 -0.100 0.000 1.024 154 V CB -1.025 30.651 31.823 -0.245 0.000 0.648 154 V HN 0.559 nan 8.190 nan 0.000 0.447 155 F N 0.326 120.399 119.950 0.204 0.000 2.234 155 F HA -0.120 4.407 4.527 0.000 0.000 0.299 155 F C 2.380 178.406 175.800 0.376 0.000 1.087 155 F CA 1.166 59.375 58.000 0.347 0.000 1.340 155 F CB -1.027 38.046 39.000 0.122 0.000 1.031 155 F HN 0.274 nan 8.300 nan 0.000 0.500 156 D N 0.576 121.200 120.400 0.374 0.000 2.117 156 D HA -0.188 4.452 4.640 0.000 0.000 0.198 156 D C 2.155 178.664 176.300 0.348 0.000 0.982 156 D CA 1.021 55.219 54.000 0.329 0.000 0.828 156 D CB 0.099 41.010 40.800 0.185 0.000 0.967 156 D HN 0.093 nan 8.370 nan 0.000 0.464 157 K N 0.245 120.808 120.400 0.273 0.000 2.097 157 K HA -0.034 4.286 4.320 0.000 0.000 0.205 157 K C 2.336 179.129 176.600 0.322 0.000 1.050 157 K CA 0.950 57.378 56.287 0.235 0.000 0.938 157 K CB -0.292 32.305 32.500 0.162 0.000 0.718 157 K HN 0.169 nan 8.250 nan 0.000 0.442 158 M N -1.137 118.718 119.600 0.425 0.000 2.132 158 M HA -0.152 4.328 4.480 0.000 0.000 0.263 158 M C 2.030 178.621 176.300 0.484 0.000 1.065 158 M CA 1.589 57.205 55.300 0.526 0.000 1.122 158 M CB -0.460 32.462 32.600 0.536 0.000 1.365 158 M HN 0.360 nan 8.290 nan 0.000 0.411 159 W N 1.109 122.603 121.300 0.323 0.000 2.358 159 W HA -0.182 4.478 4.660 0.000 0.000 0.303 159 W C 1.646 178.264 176.519 0.166 0.000 1.208 159 W CA 1.732 59.226 57.345 0.248 0.000 1.274 159 W CB -0.320 29.313 29.460 0.289 0.000 1.138 159 W HN 0.165 nan 8.180 nan 0.000 0.515 160 T N 0.484 115.096 114.554 0.095 0.000 2.720 160 T HA -0.325 4.025 4.350 0.000 0.000 0.268 160 T C 1.323 175.942 174.700 -0.135 0.000 1.037 160 T CA 2.100 64.158 62.100 -0.071 0.000 1.144 160 T CB -0.906 68.007 68.868 0.075 0.000 0.864 160 T HN 0.403 nan 8.240 nan 0.000 0.444 161 Y N 1.533 121.767 120.300 -0.110 0.000 2.133 161 Y HA -0.011 4.539 4.550 0.000 0.000 0.287 161 Y C 2.270 177.994 175.900 -0.293 0.000 1.134 161 Y CA 1.174 59.174 58.100 -0.167 0.000 1.133 161 Y CB -0.487 37.900 38.460 -0.123 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.502 162 M N 0.801 119.968 119.600 -0.723 0.000 2.117 162 M HA -0.184 4.296 4.480 0.000 0.000 0.262 162 M C 2.342 178.248 176.300 -0.656 0.000 1.065 162 M CA 2.237 57.017 55.300 -0.867 0.000 1.114 162 M CB -0.475 31.892 32.600 -0.388 0.000 1.361 162 M HN 0.368 nan 8.290 nan 0.000 0.408 163 R N 0.505 120.545 120.500 -0.767 0.000 2.159 163 R HA -0.099 4.241 4.340 0.000 0.000 0.237 163 R C 1.520 177.599 176.300 -0.368 0.000 1.131 163 R CA 1.898 57.568 56.100 -0.716 0.000 0.982 163 R CB -0.555 29.043 30.300 -1.170 0.000 0.868 163 R HN 0.398 nan 8.270 nan 0.000 0.453 164 S N -0.929 114.537 115.700 -0.390 0.000 2.629 164 S HA 0.457 4.927 4.470 0.000 0.000 0.236 164 S C 0.493 174.922 174.600 -0.285 0.000 1.010 164 S CA -0.359 57.684 58.200 -0.262 0.000 0.981 164 S CB 0.773 63.855 63.200 -0.197 0.000 0.919 164 S HN 0.446 nan 8.310 nan 0.000 0.514 165 A N 1.994 124.535 122.820 -0.465 0.000 2.462 165 A HA 0.533 4.853 4.320 0.000 0.000 0.243 165 A C 0.186 177.618 177.584 -0.253 0.000 1.076 165 A CA 0.101 51.862 52.037 -0.459 0.000 0.773 165 A CB 0.205 18.692 19.000 -0.855 0.000 1.010 165 A HN 0.411 nan 8.150 nan 0.000 0.493 166 E N 2.361 122.469 120.200 -0.153 0.000 2.256 166 E HA 0.451 4.801 4.350 0.000 0.000 0.268 166 E C -2.246 174.316 176.600 -0.062 0.000 0.877 166 E CA -1.350 54.994 56.400 -0.093 0.000 0.757 166 E CB 1.371 31.032 29.700 -0.065 0.000 1.183 166 E HN 0.741 nan 8.360 nan 0.000 0.418 167 P HA 0.099 nan 4.420 nan 0.000 0.274 167 P C 0.091 177.337 177.300 -0.089 0.000 1.256 167 P CA -0.458 62.606 63.100 -0.060 0.000 0.795 167 P CB 0.663 32.333 31.700 -0.050 0.000 1.038 168 S N -0.404 115.257 115.700 -0.065 0.000 2.593 168 S HA -0.006 4.464 4.470 0.000 0.000 0.300 168 S C 1.218 175.733 174.600 -0.141 0.000 1.267 168 S CA -0.221 57.939 58.200 -0.067 0.000 1.065 168 S CB -0.247 62.990 63.200 0.060 0.000 0.807 168 S HN 0.343 nan 8.310 nan 0.000 0.499 169 V N 3.594 123.302 119.914 -0.344 0.000 3.649 169 V HA 0.390 4.510 4.120 0.000 0.000 0.275 169 V C 0.250 176.195 176.094 -0.248 0.000 1.281 169 V CA -0.061 62.071 62.300 -0.281 0.000 1.143 169 V CB -1.168 30.409 31.823 -0.411 0.000 0.892 169 V HN 0.619 nan 8.190 nan 0.000 0.441 170 F N 1.704 121.718 119.950 0.107 0.000 2.375 170 F HA 0.682 5.209 4.527 0.000 0.000 0.333 170 F C 0.339 176.211 175.800 0.121 0.000 1.104 170 F CA -0.742 57.352 58.000 0.157 0.000 1.149 170 F CB 1.450 40.526 39.000 0.126 0.000 1.190 170 F HN 0.036 nan 8.300 nan 0.000 0.533 171 V N 0.502 120.626 119.914 0.349 0.000 2.960 171 V HA 0.602 4.723 4.120 0.000 0.000 0.315 171 V C 0.450 176.662 176.094 0.198 0.000 1.087 171 V CA -1.137 61.276 62.300 0.187 0.000 0.982 171 V CB 2.068 33.936 31.823 0.074 0.000 1.039 171 V HN 0.722 nan 8.190 nan 0.000 0.437 172 R N 0.954 121.530 120.500 0.126 0.000 2.119 172 R HA 0.204 4.544 4.340 0.000 0.000 0.222 172 R C 0.856 177.240 176.300 0.139 0.000 1.088 172 R CA 1.372 57.544 56.100 0.121 0.000 0.984 172 R CB -0.116 30.230 30.300 0.076 0.000 0.884 172 R HN 1.034 nan 8.270 nan 0.000 0.447 173 T N -5.279 109.352 114.554 0.128 0.000 2.864 173 T HA 0.233 4.583 4.350 0.000 0.000 0.299 173 T C 0.798 175.592 174.700 0.157 0.000 1.166 173 T CA -0.843 61.348 62.100 0.151 0.000 1.007 173 T CB 1.883 70.810 68.868 0.099 0.000 1.219 173 T HN -0.155 nan 8.240 nan 0.000 0.506 174 T N 1.317 116.004 114.554 0.222 0.000 2.720 174 T HA -0.074 4.276 4.350 0.000 0.000 0.268 174 T C 2.392 177.154 174.700 0.102 0.000 1.037 174 T CA 1.835 64.086 62.100 0.252 0.000 1.144 174 T CB -0.865 68.182 68.868 0.299 0.000 0.864 174 T HN 0.869 nan 8.240 nan 0.000 0.444 175 A N 1.240 124.114 122.820 0.090 0.000 1.940 175 A HA -0.188 4.132 4.320 0.000 0.000 0.219 175 A C 2.197 179.771 177.584 -0.018 0.000 1.176 175 A CA 2.047 54.112 52.037 0.048 0.000 0.631 175 A CB -0.617 18.415 19.000 0.054 0.000 0.814 175 A HN 0.644 nan 8.150 nan 0.000 0.446 176 E N -0.692 119.485 120.200 -0.038 0.000 2.106 176 E HA -0.074 4.276 4.350 0.000 0.000 0.192 176 E C 2.046 178.526 176.600 -0.199 0.000 0.984 176 E CA 0.894 57.244 56.400 -0.085 0.000 0.806 176 E CB -0.380 29.291 29.700 -0.049 0.000 0.750 176 E HN 0.518 nan 8.360 nan 0.000 0.458 177 G N 0.449 109.030 108.800 -0.366 0.000 2.404 177 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 177 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 177 G C 1.639 176.259 174.900 -0.466 0.000 1.174 177 G CA 0.834 45.443 45.100 -0.818 0.000 0.780 177 G HN 0.216 nan 8.290 nan 0.000 0.537 178 V N 1.610 121.372 119.914 -0.253 0.000 2.343 178 V HA -0.131 3.989 4.120 0.000 0.000 0.247 178 V C 3.325 179.414 176.094 -0.008 0.000 1.051 178 V CA 2.018 64.306 62.300 -0.020 0.000 1.036 178 V CB -0.822 31.037 31.823 0.058 0.000 0.654 178 V HN 0.466 nan 8.190 nan 0.000 0.451 179 A N -0.128 122.666 122.820 -0.043 0.000 1.933 179 A HA -0.246 4.074 4.320 0.000 0.000 0.218 179 A C 2.390 179.945 177.584 -0.048 0.000 1.175 179 A CA 1.986 54.004 52.037 -0.032 0.000 0.628 179 A CB -0.545 18.431 19.000 -0.039 0.000 0.814 179 A HN 0.495 nan 8.150 nan 0.000 0.444 180 R N -0.498 119.938 120.500 -0.107 0.000 2.075 180 R HA -0.078 4.262 4.340 0.000 0.000 0.232 180 R C 1.894 178.196 176.300 0.003 0.000 1.126 180 R CA 1.632 57.627 56.100 -0.174 0.000 0.963 180 R CB -0.352 29.661 30.300 -0.478 0.000 0.858 180 R HN 0.299 nan 8.270 nan 0.000 0.435 181 V N 0.876 120.886 119.914 0.160 0.000 2.295 181 V HA -0.222 3.898 4.120 0.000 0.000 0.246 181 V C 2.332 178.502 176.094 0.126 0.000 1.049 181 V CA 1.940 64.389 62.300 0.248 0.000 1.024 181 V CB -0.479 31.482 31.823 0.229 0.000 0.648 181 V HN 0.373 nan 8.190 nan 0.000 0.447 182 R N -0.255 120.290 120.500 0.076 0.000 2.120 182 R HA -0.105 4.235 4.340 0.000 0.000 0.234 182 R C 2.142 178.463 176.300 0.035 0.000 1.123 182 R CA 0.878 57.008 56.100 0.050 0.000 0.975 182 R CB -0.149 30.172 30.300 0.034 0.000 0.866 182 R HN 0.239 nan 8.270 nan 0.000 0.446 183 K N -0.231 120.183 120.400 0.022 0.000 2.367 183 K HA 0.160 4.480 4.320 0.000 0.000 0.194 183 K C 0.963 177.573 176.600 0.016 0.000 1.027 183 K CA 0.382 56.675 56.287 0.009 0.000 1.075 183 K CB 0.747 33.239 32.500 -0.013 0.000 0.845 183 K HN -0.040 nan 8.250 nan 0.000 0.529 184 S N 0.857 116.582 115.700 0.042 0.000 2.593 184 S HA 0.074 4.544 4.470 0.000 0.000 0.217 184 S C 0.051 174.688 174.600 0.062 0.000 0.966 184 S CA 0.002 58.237 58.200 0.059 0.000 0.914 184 S CB -0.019 63.253 63.200 0.121 0.000 0.776 184 S HN 0.255 nan 8.310 nan 0.000 0.523 185 K N 0.233 120.664 120.400 0.051 0.000 3.016 185 K HA -0.220 4.100 4.320 0.000 0.000 0.262 185 K C 0.770 177.401 176.600 0.051 0.000 1.043 185 K CA 0.296 56.609 56.287 0.043 0.000 0.761 185 K CB -2.151 30.369 32.500 0.033 0.000 1.230 185 K HN 0.586 nan 8.250 nan 0.000 0.485 186 G N -0.154 108.687 108.800 0.068 0.000 2.157 186 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 186 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 186 G C 0.529 175.476 174.900 0.078 0.000 0.979 186 G CA 0.476 45.616 45.100 0.067 0.000 0.650 186 G HN 0.202 nan 8.290 nan 0.000 0.529 187 K N -0.851 119.610 120.400 0.101 0.000 2.374 187 K HA 0.292 4.612 4.320 0.000 0.000 0.196 187 K C -0.093 176.622 176.600 0.192 0.000 1.023 187 K CA -0.131 56.224 56.287 0.113 0.000 1.103 187 K CB 0.409 32.964 32.500 0.091 0.000 0.848 187 K HN 0.578 nan 8.250 nan 0.000 0.528 188 Y N 0.168 120.504 120.300 0.061 0.000 2.421 188 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 188 Y C -1.479 174.491 175.900 0.117 0.000 0.996 188 Y CA -1.317 56.836 58.100 0.087 0.000 1.046 188 Y CB 1.629 40.124 38.460 0.059 0.000 1.226 188 Y HN -0.029 nan 8.280 nan 0.000 0.445 189 A N 4.860 127.431 122.820 -0.415 0.000 2.355 189 A HA 0.665 4.985 4.320 0.000 0.000 0.324 189 A C -2.447 174.895 177.584 -0.403 0.000 1.117 189 A CA -0.579 51.320 52.037 -0.229 0.000 0.785 189 A CB 0.967 19.900 19.000 -0.112 0.000 1.254 189 A HN 0.693 nan 8.150 nan 0.000 0.453 190 Y N 1.675 121.844 120.300 -0.218 0.000 2.364 190 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 190 Y C -1.053 174.853 175.900 0.010 0.000 0.975 190 Y CA -1.306 56.744 58.100 -0.084 0.000 1.089 190 Y CB 1.459 39.999 38.460 0.133 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.454 191 L N 8.219 129.218 121.223 -0.374 0.000 2.257 191 L HA 0.575 4.915 4.340 0.000 0.000 0.290 191 L C -0.624 175.911 176.870 -0.557 0.000 1.044 191 L CA -0.506 54.156 54.840 -0.297 0.000 0.810 191 L CB 0.504 42.528 42.059 -0.058 0.000 1.193 191 L HN 0.658 nan 8.230 nan 0.000 0.425 192 L N -0.146 120.850 121.223 -0.379 0.000 2.491 192 L HA 0.642 4.982 4.340 0.000 0.000 0.254 192 L C -0.801 176.001 176.870 -0.114 0.000 1.048 192 L CA -1.097 53.572 54.840 -0.286 0.000 0.855 192 L CB 1.910 43.820 42.059 -0.247 0.000 1.466 192 L HN 0.343 nan 8.230 nan 0.000 0.409 193 E N 0.568 120.737 120.200 -0.052 0.000 2.398 193 E HA 0.082 4.432 4.350 0.000 0.000 0.263 193 E C 0.910 177.529 176.600 0.031 0.000 1.046 193 E CA 0.442 56.820 56.400 -0.036 0.000 0.908 193 E CB 1.308 31.009 29.700 0.001 0.000 0.963 193 E HN 0.763 nan 8.360 nan 0.000 0.431 194 S N 1.634 117.326 115.700 -0.013 0.000 2.387 194 S HA -0.284 4.186 4.470 0.000 0.000 0.230 194 S C 1.987 176.668 174.600 0.135 0.000 1.035 194 S CA 1.940 60.160 58.200 0.034 0.000 1.014 194 S CB -0.955 62.228 63.200 -0.028 0.000 0.836 194 S HN 0.751 nan 8.310 nan 0.000 0.466 195 T N 0.566 115.214 114.554 0.156 0.000 2.684 195 T HA -0.075 4.275 4.350 0.000 0.000 0.267 195 T C 1.889 176.937 174.700 0.579 0.000 1.036 195 T CA 1.561 63.863 62.100 0.337 0.000 1.148 195 T CB -0.541 68.574 68.868 0.411 0.000 0.863 195 T HN 0.228 nan 8.240 nan 0.000 0.436 196 M N 1.775 121.641 119.600 0.445 0.000 2.132 196 M HA 0.060 4.540 4.480 0.000 0.000 0.263 196 M C 2.374 178.889 176.300 0.359 0.000 1.065 196 M CA 1.131 56.675 55.300 0.407 0.000 1.122 196 M CB -1.651 31.146 32.600 0.329 0.000 1.365 196 M HN 0.307 nan 8.290 nan 0.000 0.411 197 N N 0.977 119.842 118.700 0.273 0.000 2.069 197 N HA -0.169 4.571 4.740 0.000 0.000 0.191 197 N C 1.510 177.158 175.510 0.231 0.000 1.031 197 N CA 1.590 54.770 53.050 0.217 0.000 0.852 197 N CB -0.080 38.494 38.487 0.144 0.000 1.018 197 N HN 0.437 nan 8.380 nan 0.000 0.423 198 E N -1.353 119.018 120.200 0.286 0.000 2.150 198 E HA -0.193 4.157 4.350 0.000 0.000 0.193 198 E C 1.582 178.404 176.600 0.369 0.000 0.985 198 E CA 0.731 57.324 56.400 0.322 0.000 0.814 198 E CB -0.194 29.718 29.700 0.354 0.000 0.752 198 E HN 0.468 nan 8.360 nan 0.000 0.466 199 Y N 1.311 121.773 120.300 0.271 0.000 2.133 199 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 199 Y C 1.932 177.824 175.900 -0.013 0.000 1.134 199 Y CA 1.228 59.307 58.100 -0.035 0.000 1.133 199 Y CB -0.070 38.187 38.460 -0.338 0.000 0.987 199 Y HN -0.050 nan 8.280 nan 0.000 0.502 200 I N 0.950 121.516 120.570 -0.006 0.000 2.286 200 I HA -0.282 3.888 4.170 0.000 0.000 0.248 200 I C 2.392 178.465 176.117 -0.073 0.000 1.115 200 I CA 1.738 62.989 61.300 -0.080 0.000 1.392 200 I CB -1.445 36.614 38.000 0.099 0.000 1.065 200 I HN 0.425 nan 8.210 nan 0.000 0.418 201 E N 0.566 120.775 120.200 0.016 0.000 2.209 201 E HA -0.227 4.123 4.350 0.000 0.000 0.196 201 E C 1.300 177.900 176.600 0.000 0.000 0.993 201 E CA 0.973 57.394 56.400 0.035 0.000 0.819 201 E CB 0.242 29.995 29.700 0.089 0.000 0.745 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 Q N 0.296 120.064 119.800 -0.053 0.000 2.204 202 Q HA 0.122 4.462 4.340 0.000 0.000 0.209 202 Q C -0.416 175.490 176.000 -0.156 0.000 0.861 202 Q CA 0.129 55.896 55.803 -0.059 0.000 0.971 202 Q CB 0.721 29.465 28.738 0.008 0.000 1.095 202 Q HN 0.036 nan 8.270 nan 0.000 0.486 203 R N 0.770 121.147 120.500 -0.205 0.000 2.589 203 R HA 0.403 4.743 4.340 0.000 0.000 0.293 203 R C 0.157 176.400 176.300 -0.096 0.000 0.963 203 R CA -0.611 55.364 56.100 -0.207 0.000 0.905 203 R CB 1.305 31.420 30.300 -0.308 0.000 1.144 203 R HN -0.032 nan 8.270 nan 0.000 0.459 204 K N 2.839 123.200 120.400 -0.064 0.000 2.380 204 K HA 0.046 4.366 4.320 0.000 0.000 0.267 204 K C -1.352 175.234 176.600 -0.022 0.000 0.990 204 K CA -0.910 55.359 56.287 -0.030 0.000 0.946 204 K CB 0.436 32.925 32.500 -0.018 0.000 0.937 204 K HN 0.341 nan 8.250 nan 0.000 0.491 205 P HA 0.075 nan 4.420 nan 0.000 0.255 205 P C -0.723 176.577 177.300 0.000 0.000 1.427 205 P CA -0.015 63.084 63.100 -0.002 0.000 0.863 205 P CB -0.454 31.249 31.700 0.005 0.000 1.444 206 c N 1.064 119.661 118.600 -0.006 0.000 4.167 206 c HA -0.118 4.452 4.570 0.000 0.000 0.302 206 c C 1.036 175.134 174.090 0.013 0.000 1.384 206 c CA 0.927 57.256 56.329 0.001 0.000 2.041 206 c CB -3.167 39.344 42.510 0.002 0.000 1.303 206 c HN 0.519 nan 8.230 nan 0.000 0.718 207 D N -0.583 119.828 120.400 0.018 0.000 2.431 207 D HA 0.191 4.831 4.640 0.000 0.000 0.213 207 D C 0.541 176.863 176.300 0.037 0.000 1.130 207 D CA 0.722 54.738 54.000 0.026 0.000 0.834 207 D CB 0.053 40.868 40.800 0.025 0.000 0.985 207 D HN 0.704 nan 8.370 nan 0.000 0.504 208 T N -2.759 111.820 114.554 0.042 0.000 2.942 208 T HA 0.705 5.055 4.350 0.000 0.000 0.289 208 T C -0.327 174.406 174.700 0.055 0.000 1.044 208 T CA -0.970 61.165 62.100 0.058 0.000 1.023 208 T CB 2.447 71.360 68.868 0.076 0.000 1.123 208 T HN 0.091 nan 8.240 nan 0.000 0.512 209 M N 1.468 121.105 119.600 0.061 0.000 2.371 209 M HA 0.456 4.936 4.480 0.000 0.000 0.287 209 M C -1.484 174.853 176.300 0.060 0.000 1.149 209 M CA -0.741 54.592 55.300 0.057 0.000 0.929 209 M CB 2.310 34.936 32.600 0.043 0.000 1.683 209 M HN 0.888 nan 8.290 nan 0.000 0.470 210 K N 4.033 124.471 120.400 0.063 0.000 2.258 210 K HA 0.580 4.900 4.320 0.000 0.000 0.284 210 K C -1.270 175.353 176.600 0.038 0.000 1.051 210 K CA -0.556 55.765 56.287 0.057 0.000 0.923 210 K CB 0.793 33.334 32.500 0.069 0.000 1.046 210 K HN 0.535 nan 8.250 nan 0.000 0.474 211 V N 0.925 120.854 119.914 0.026 0.000 2.680 211 V HA 0.890 5.010 4.120 0.000 0.000 0.309 211 V C 0.177 176.277 176.094 0.010 0.000 1.052 211 V CA 0.075 62.384 62.300 0.015 0.000 0.908 211 V CB 0.717 32.545 31.823 0.009 0.000 1.001 211 V HN 1.105 nan 8.190 nan 0.000 0.431 212 G N 2.185 110.991 108.800 0.009 0.000 2.828 212 G HA2 0.340 4.300 3.960 0.000 0.000 0.463 212 G HA3 0.340 4.300 3.960 0.000 0.000 0.463 212 G C 0.184 175.089 174.900 0.008 0.000 1.394 212 G CA -0.074 45.031 45.100 0.010 0.000 0.862 212 G HN 2.064 nan 8.290 nan 0.000 0.540 213 G N -0.467 108.338 108.800 0.009 0.000 2.547 213 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 213 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 213 G C 0.142 175.035 174.900 -0.012 0.000 1.211 213 G CA -0.193 44.907 45.100 -0.002 0.000 0.950 213 G HN 0.848 nan 8.290 nan 0.000 0.504 214 N N -0.447 118.230 118.700 -0.038 0.000 2.479 214 N HA 0.089 4.829 4.740 0.000 0.000 0.257 214 N C 1.479 176.942 175.510 -0.079 0.000 1.232 214 N CA -0.347 52.654 53.050 -0.082 0.000 0.920 214 N CB 1.489 39.907 38.487 -0.115 0.000 1.105 214 N HN 0.304 nan 8.380 nan 0.000 0.444 215 L N -0.161 120.964 121.223 -0.162 0.000 2.341 215 L HA 0.012 4.352 4.340 0.000 0.000 0.214 215 L C 0.277 177.015 176.870 -0.220 0.000 1.115 215 L CA 0.728 55.468 54.840 -0.166 0.000 0.820 215 L CB -0.359 41.419 42.059 -0.469 0.000 0.944 215 L HN 0.628 nan 8.230 nan 0.000 0.452 216 D N -2.575 117.630 120.400 -0.325 0.000 2.759 216 D HA 0.305 4.945 4.640 0.000 0.000 0.321 216 D C -0.930 175.239 176.300 -0.219 0.000 1.267 216 D CA -0.570 53.275 54.000 -0.259 0.000 0.933 216 D CB 1.405 41.948 40.800 -0.428 0.000 1.431 216 D HN -0.286 nan 8.370 nan 0.000 0.504 217 S N -0.909 114.685 115.700 -0.177 0.000 2.672 217 S HA 0.688 5.158 4.470 0.000 0.000 0.291 217 S C -0.613 173.874 174.600 -0.188 0.000 1.145 217 S CA -0.929 57.167 58.200 -0.173 0.000 1.013 217 S CB 1.349 64.475 63.200 -0.123 0.000 1.017 217 S HN 0.669 nan 8.310 nan 0.000 0.487 218 K N 0.969 121.226 120.400 -0.238 0.000 2.395 218 K HA 0.853 5.173 4.320 0.000 0.000 0.272 218 K C -0.504 175.897 176.600 -0.332 0.000 0.984 218 K CA -1.250 54.884 56.287 -0.255 0.000 0.816 218 K CB 0.808 33.157 32.500 -0.252 0.000 1.504 218 K HN 0.642 nan 8.250 nan 0.000 0.375 219 G N -0.432 108.150 108.800 -0.363 0.000 2.684 219 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 219 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 219 G C -2.026 172.609 174.900 -0.441 0.000 1.425 219 G CA -0.617 44.206 45.100 -0.460 0.000 0.822 219 G HN 0.283 nan 8.290 nan 0.000 0.482 220 Y N -0.457 119.520 120.300 -0.538 0.000 2.361 220 Y HA 0.733 5.283 4.550 0.000 0.000 0.332 220 Y C 0.861 176.358 175.900 -0.671 0.000 1.101 220 Y CA -0.962 56.742 58.100 -0.661 0.000 1.137 220 Y CB 2.108 39.975 38.460 -0.989 0.000 1.207 220 Y HN 0.755 nan 8.280 nan 0.000 0.463 221 G N 1.842 110.616 108.800 -0.043 0.000 2.619 221 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 221 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 221 G C -1.484 173.770 174.900 0.590 0.000 1.334 221 G CA -0.945 44.326 45.100 0.284 0.000 0.934 221 G HN 0.542 nan 8.290 nan 0.000 0.476 222 I N 1.373 122.257 120.570 0.523 0.000 2.416 222 I HA 0.435 4.605 4.170 0.000 0.000 0.288 222 I C 0.776 176.998 176.117 0.176 0.000 1.051 222 I CA -0.256 61.236 61.300 0.319 0.000 1.375 222 I CB 1.484 39.599 38.000 0.192 0.000 1.407 222 I HN 0.517 nan 8.210 nan 0.000 0.516 223 A N 5.045 127.871 122.820 0.009 0.000 2.324 223 A HA 0.836 5.156 4.320 0.000 0.000 0.330 223 A C -0.113 177.338 177.584 -0.222 0.000 1.165 223 A CA -0.390 51.478 52.037 -0.282 0.000 0.813 223 A CB 1.048 19.706 19.000 -0.569 0.000 1.197 223 A HN 0.717 nan 8.150 nan 0.000 0.484 224 T N -0.195 114.205 114.554 -0.255 0.000 2.903 224 T HA 0.727 5.077 4.350 0.000 0.000 0.299 224 T C -3.207 171.357 174.700 -0.227 0.000 1.093 224 T CA -2.072 59.910 62.100 -0.197 0.000 1.002 224 T CB 1.514 70.301 68.868 -0.136 0.000 1.127 224 T HN 0.303 nan 8.240 nan 0.000 0.488 225 P HA 0.200 nan 4.420 nan 0.000 0.269 225 P C -0.238 176.961 177.300 -0.169 0.000 1.209 225 P CA -0.442 62.539 63.100 -0.198 0.000 0.776 225 P CB 0.378 31.982 31.700 -0.159 0.000 0.876 226 K N 1.819 122.115 120.400 -0.173 0.000 2.524 226 K HA 0.161 4.481 4.320 0.000 0.000 0.279 226 K C 1.275 177.817 176.600 -0.097 0.000 0.993 226 K CA 1.331 57.540 56.287 -0.131 0.000 1.030 226 K CB -0.532 31.893 32.500 -0.124 0.000 0.891 226 K HN 0.826 nan 8.250 nan 0.000 0.488 227 G N 1.798 110.552 108.800 -0.076 0.000 2.148 227 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 227 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 227 G C 0.136 175.001 174.900 -0.059 0.000 0.981 227 G CA 0.541 45.606 45.100 -0.058 0.000 0.670 227 G HN 0.641 nan 8.290 nan 0.000 0.528 228 S N -0.057 115.599 115.700 -0.073 0.000 2.579 228 S HA 0.498 4.968 4.470 0.000 0.000 0.275 228 S C 1.878 176.444 174.600 -0.056 0.000 1.345 228 S CA 0.880 59.036 58.200 -0.074 0.000 1.031 228 S CB 0.967 64.109 63.200 -0.096 0.000 0.892 228 S HN 1.500 nan 8.310 nan 0.000 0.529 229 S N 3.838 119.506 115.700 -0.052 0.000 2.562 229 S HA 0.052 4.522 4.470 0.000 0.000 0.221 229 S C 1.333 175.916 174.600 -0.027 0.000 0.975 229 S CA 0.041 58.221 58.200 -0.033 0.000 0.918 229 S CB -0.201 62.982 63.200 -0.028 0.000 0.772 229 S HN 0.591 nan 8.310 nan 0.000 0.531 230 L N 1.868 123.061 121.223 -0.050 0.000 2.307 230 L HA 0.401 4.741 4.340 0.000 0.000 0.211 230 L C 2.457 179.323 176.870 -0.008 0.000 1.099 230 L CA 0.935 55.751 54.840 -0.039 0.000 0.816 230 L CB -1.336 40.650 42.059 -0.122 0.000 0.952 230 L HN 0.409 nan 8.230 nan 0.000 0.455 231 G N 0.035 108.820 108.800 -0.025 0.000 2.631 231 G HA2 -0.467 3.493 3.960 0.000 0.000 0.219 231 G HA3 -0.467 3.493 3.960 0.000 0.000 0.219 231 G C 1.500 176.408 174.900 0.014 0.000 1.214 231 G CA 1.346 46.439 45.100 -0.012 0.000 0.785 231 G HN 0.466 nan 8.290 nan 0.000 0.596 232 N N 1.044 119.752 118.700 0.014 0.000 2.069 232 N HA -0.035 4.705 4.740 0.000 0.000 0.191 232 N C 2.413 177.945 175.510 0.036 0.000 1.031 232 N CA 2.214 55.277 53.050 0.023 0.000 0.852 232 N CB -0.480 38.018 38.487 0.018 0.000 1.018 232 N HN 0.318 nan 8.380 nan 0.000 0.423 233 A N -0.136 122.712 122.820 0.047 0.000 1.902 233 A HA -0.072 4.248 4.320 0.000 0.000 0.217 233 A C 2.443 180.072 177.584 0.074 0.000 1.181 233 A CA 1.631 53.708 52.037 0.065 0.000 0.623 233 A CB -0.922 18.133 19.000 0.092 0.000 0.818 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 V N 0.770 120.734 119.914 0.084 0.000 2.343 234 V HA -0.257 3.863 4.120 0.000 0.000 0.247 234 V C 2.439 178.572 176.094 0.065 0.000 1.051 234 V CA 2.318 64.670 62.300 0.087 0.000 1.036 234 V CB -1.076 30.800 31.823 0.088 0.000 0.654 234 V HN 0.761 nan 8.190 nan 0.000 0.451 235 N N 0.336 119.071 118.700 0.058 0.000 2.084 235 N HA -0.149 4.591 4.740 0.000 0.000 0.190 235 N C 1.655 177.189 175.510 0.041 0.000 1.030 235 N CA 1.681 54.766 53.050 0.058 0.000 0.849 235 N CB -0.290 38.227 38.487 0.050 0.000 1.012 235 N HN 0.444 nan 8.380 nan 0.000 0.423 236 L N -0.411 120.830 121.223 0.030 0.000 2.141 236 L HA -0.020 4.320 4.340 0.000 0.000 0.209 236 L C 2.410 179.274 176.870 -0.010 0.000 1.094 236 L CA 0.992 55.841 54.840 0.014 0.000 0.763 236 L CB -0.571 41.499 42.059 0.018 0.000 0.908 236 L HN 0.232 nan 8.230 nan 0.000 0.437 237 A N -0.118 122.696 122.820 -0.010 0.000 1.902 237 A HA -0.137 4.183 4.320 0.000 0.000 0.217 237 A C 2.349 179.879 177.584 -0.090 0.000 1.181 237 A CA 1.647 53.640 52.037 -0.073 0.000 0.623 237 A CB -0.782 18.203 19.000 -0.025 0.000 0.818 237 A HN 0.166 nan 8.150 nan 0.000 0.443 238 V N 0.268 120.174 119.914 -0.013 0.000 2.332 238 V HA -0.275 3.845 4.120 0.000 0.000 0.248 238 V C 2.572 178.676 176.094 0.016 0.000 1.055 238 V CA 2.002 64.318 62.300 0.026 0.000 1.038 238 V CB -0.787 31.102 31.823 0.111 0.000 0.651 238 V HN 0.569 nan 8.190 nan 0.000 0.450 239 L N -0.348 120.881 121.223 0.010 0.000 2.083 239 L HA -0.219 4.121 4.340 0.000 0.000 0.209 239 L C 2.586 179.441 176.870 -0.025 0.000 1.083 239 L CA 1.924 56.766 54.840 0.004 0.000 0.752 239 L CB -0.599 41.464 42.059 0.006 0.000 0.899 239 L HN 0.323 nan 8.230 nan 0.000 0.433 240 K N 0.624 120.985 120.400 -0.066 0.000 2.025 240 K HA -0.154 4.166 4.320 0.000 0.000 0.207 240 K C 2.172 178.700 176.600 -0.120 0.000 1.049 240 K CA 1.130 57.355 56.287 -0.104 0.000 0.933 240 K CB -0.042 32.352 32.500 -0.177 0.000 0.714 240 K HN 0.201 nan 8.250 nan 0.000 0.438 241 L N 1.060 122.191 121.223 -0.152 0.000 2.042 241 L HA -0.233 4.107 4.340 0.000 0.000 0.210 241 L C 2.392 179.246 176.870 -0.027 0.000 1.076 241 L CA 1.414 56.188 54.840 -0.110 0.000 0.749 241 L CB -0.686 41.311 42.059 -0.103 0.000 0.893 241 L HN 0.354 nan 8.230 nan 0.000 0.432 242 N N 0.432 119.134 118.700 0.003 0.000 2.142 242 N HA -0.201 4.539 4.740 0.000 0.000 0.186 242 N C 1.725 177.246 175.510 0.017 0.000 1.023 242 N CA 1.460 54.530 53.050 0.033 0.000 0.852 242 N CB 0.039 38.555 38.487 0.048 0.000 0.998 242 N HN 0.287 nan 8.380 nan 0.000 0.424 243 E N -0.460 119.742 120.200 0.002 0.000 2.268 243 E HA -0.078 4.272 4.350 0.000 0.000 0.195 243 E C 1.318 177.919 176.600 0.003 0.000 0.995 243 E CA 0.588 56.989 56.400 0.002 0.000 0.836 243 E CB 0.026 29.724 29.700 -0.004 0.000 0.763 243 E HN 0.559 nan 8.360 nan 0.000 0.491 244 Q N -0.731 119.067 119.800 -0.003 0.000 2.403 244 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 244 Q C 1.002 177.011 176.000 0.015 0.000 0.932 244 Q CA 0.469 56.275 55.803 0.005 0.000 0.945 244 Q CB 0.909 29.648 28.738 0.000 0.000 1.045 244 Q HN 0.390 nan 8.270 nan 0.000 0.511 245 G N 1.384 110.196 108.800 0.020 0.000 2.184 245 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 245 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 245 G C 0.631 175.555 174.900 0.040 0.000 0.975 245 G CA 0.539 45.657 45.100 0.031 0.000 0.642 245 G HN 0.409 nan 8.290 nan 0.000 0.536 246 L N 0.441 121.682 121.223 0.031 0.000 2.046 246 L HA 0.162 4.502 4.340 0.000 0.000 0.208 246 L C 2.797 179.696 176.870 0.048 0.000 1.077 246 L CA 2.493 57.351 54.840 0.030 0.000 0.747 246 L CB -0.296 41.767 42.059 0.007 0.000 0.896 246 L HN 0.397 nan 8.230 nan 0.000 0.432 247 L N -0.703 120.561 121.223 0.069 0.000 2.083 247 L HA -0.211 4.129 4.340 0.000 0.000 0.209 247 L C 2.189 179.175 176.870 0.193 0.000 1.083 247 L CA 1.285 56.214 54.840 0.147 0.000 0.752 247 L CB -0.961 41.216 42.059 0.197 0.000 0.899 247 L HN 0.321 nan 8.230 nan 0.000 0.433 248 D N 0.080 120.558 120.400 0.130 0.000 2.178 248 D HA -0.166 4.475 4.640 0.000 0.000 0.202 248 D C 2.127 178.508 176.300 0.136 0.000 0.974 248 D CA 1.029 55.102 54.000 0.121 0.000 0.841 248 D CB 0.071 40.919 40.800 0.079 0.000 0.953 248 D HN 0.253 nan 8.370 nan 0.000 0.478 249 K N 0.514 120.981 120.400 0.112 0.000 2.025 249 K HA -0.041 4.279 4.320 0.000 0.000 0.207 249 K C 2.273 178.957 176.600 0.140 0.000 1.049 249 K CA 0.587 56.934 56.287 0.100 0.000 0.933 249 K CB -0.023 32.515 32.500 0.063 0.000 0.714 249 K HN 0.061 nan 8.250 nan 0.000 0.438 250 L N 0.635 121.962 121.223 0.174 0.000 2.093 250 L HA -0.170 4.170 4.340 0.000 0.000 0.208 250 L C 2.471 179.680 176.870 0.566 0.000 1.085 250 L CA 1.055 56.067 54.840 0.287 0.000 0.755 250 L CB -0.404 41.669 42.059 0.023 0.000 0.904 250 L HN 0.145 nan 8.230 nan 0.000 0.435 251 K N 0.770 121.474 120.400 0.506 0.000 2.032 251 K HA -0.165 4.155 4.320 0.000 0.000 0.209 251 K C 1.838 178.647 176.600 0.348 0.000 1.048 251 K CA 1.575 58.077 56.287 0.359 0.000 0.927 251 K CB -0.145 32.393 32.500 0.063 0.000 0.712 251 K HN 0.208 nan 8.250 nan 0.000 0.441 252 N N 0.592 119.461 118.700 0.283 0.000 2.331 252 N HA -0.140 4.600 4.740 0.000 0.000 0.180 252 N C 1.503 177.134 175.510 0.202 0.000 1.019 252 N CA 1.004 54.232 53.050 0.296 0.000 0.881 252 N CB -0.099 38.532 38.487 0.240 0.000 0.972 252 N HN 0.371 nan 8.380 nan 0.000 0.435 253 K N -0.077 120.393 120.400 0.118 0.000 2.057 253 K HA -0.101 4.219 4.320 0.000 0.000 0.206 253 K C 1.240 177.673 176.600 -0.278 0.000 1.050 253 K CA 1.000 57.201 56.287 -0.144 0.000 0.935 253 K CB -0.068 32.249 32.500 -0.304 0.000 0.715 253 K HN 0.139 nan 8.250 nan 0.000 0.439 254 W N -0.941 120.506 121.300 0.245 0.000 3.077 254 W HA 0.134 4.794 4.660 0.000 0.000 0.266 254 W C 1.733 178.267 176.519 0.025 0.000 1.300 254 W CA -0.797 56.624 57.345 0.126 0.000 1.586 254 W CB 0.206 29.723 29.460 0.096 0.000 1.103 254 W HN 0.155 nan 8.180 nan 0.000 0.652 255 W N -1.826 119.483 121.300 0.014 0.000 3.008 255 W HA -0.032 4.628 4.660 0.000 0.000 0.273 255 W C 1.661 177.992 176.519 -0.313 0.000 1.012 255 W CA 0.655 57.860 57.345 -0.233 0.000 1.885 255 W CB -1.014 27.977 29.460 -0.780 0.000 1.150 255 W HN -0.197 nan 8.180 nan 0.000 0.564 256 Y N 0.930 121.453 120.300 0.373 0.000 2.365 256 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 256 Y C 1.975 177.942 175.900 0.111 0.000 1.119 256 Y CA 0.688 58.907 58.100 0.199 0.000 1.203 256 Y CB -1.098 37.459 38.460 0.162 0.000 1.026 256 Y HN -0.122 nan 8.280 nan 0.000 0.549 257 D N -0.044 120.465 120.400 0.182 0.000 2.312 257 D HA -0.076 4.564 4.640 0.000 0.000 0.211 257 D C 1.581 177.900 176.300 0.032 0.000 0.964 257 D CA 0.781 54.828 54.000 0.078 0.000 0.877 257 D CB 0.067 40.872 40.800 0.009 0.000 0.924 257 D HN 0.218 nan 8.370 nan 0.000 0.515 258 K N 0.445 120.870 120.400 0.043 0.000 2.379 258 K HA 0.130 4.450 4.320 0.000 0.000 0.194 258 K C 1.111 177.722 176.600 0.019 0.000 1.031 258 K CA -0.094 56.210 56.287 0.028 0.000 1.037 258 K CB 0.063 32.612 32.500 0.080 0.000 0.824 258 K HN -0.005 nan 8.250 nan 0.000 0.516 259 G N 1.788 110.615 108.800 0.045 0.000 2.257 259 G HA2 -0.137 3.823 3.960 0.000 0.000 0.235 259 G HA3 -0.137 3.823 3.960 0.000 0.000 0.235 259 G C 0.189 175.093 174.900 0.006 0.000 1.225 259 G CA 0.013 45.130 45.100 0.029 0.000 0.878 259 G HN 0.253 nan 8.290 nan 0.000 0.505 260 E N 0.447 120.633 120.200 -0.023 0.000 2.526 260 E HA 0.110 4.460 4.350 0.000 0.000 0.208 260 E C 0.509 177.105 176.600 -0.007 0.000 0.997 260 E CA -0.317 56.073 56.400 -0.017 0.000 0.961 260 E CB 0.533 30.211 29.700 -0.036 0.000 1.030 260 E HN 0.483 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.600 118.600 0.000 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.334 56.329 0.009 0.000 1.963 261 c CB 0.000 42.515 42.510 0.008 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568