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 3b54_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSQTERTFIA VKPDGVQRGL VSQILSRFEK KGYKLVAIKL VKADDKLLEQ DATA SEQUENCE HYAXXXXXXX FPKMVSFMKS GPILATVWEG KDVVRQGRTI LGATNPLGSA DATA SEQUENCE PGTIRGDFGI DLGRNVCHGS DSVDSAEREI NLWFKKEELV DWESNQAKWI DATA SEQUENCE YE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.522 174.600 -0.130 0.000 1.055 2 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 2 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 3 S N 2.240 117.872 115.700 -0.114 0.000 3.036 3 S HA 0.237 4.707 4.470 0.001 0.000 0.301 3 S C 0.127 174.643 174.600 -0.141 0.000 1.205 3 S CA -0.414 57.722 58.200 -0.107 0.000 0.999 3 S CB -0.613 62.544 63.200 -0.072 0.000 1.337 3 S HN 0.529 nan 8.310 nan 0.000 0.515 4 Q N 2.541 122.226 119.800 -0.192 0.000 2.217 4 Q HA 0.249 4.590 4.340 0.001 0.000 0.340 4 Q C -0.281 175.618 176.000 -0.169 0.000 0.893 4 Q CA -0.538 55.117 55.803 -0.248 0.000 1.142 4 Q CB -0.016 28.399 28.738 -0.539 0.000 1.288 4 Q HN 0.432 nan 8.270 nan 0.000 0.426 5 T N 0.188 114.672 114.554 -0.117 0.000 3.129 5 T HA 0.061 4.411 4.350 0.001 0.000 0.267 5 T C 0.125 174.784 174.700 -0.069 0.000 1.018 5 T CA -0.169 61.878 62.100 -0.089 0.000 0.903 5 T CB 0.356 69.179 68.868 -0.074 0.000 1.067 5 T HN 0.447 nan 8.240 nan 0.000 0.549 6 E N 2.154 122.312 120.200 -0.071 0.000 2.502 6 E HA 0.052 4.403 4.350 0.001 0.000 0.261 6 E C -0.242 176.326 176.600 -0.053 0.000 0.974 6 E CA 0.408 56.778 56.400 -0.051 0.000 0.936 6 E CB 0.498 30.171 29.700 -0.046 0.000 0.926 6 E HN 0.237 nan 8.360 nan 0.000 0.459 7 R N 2.590 123.080 120.500 -0.016 0.000 2.538 7 R HA 0.267 4.607 4.340 0.001 0.000 0.292 7 R C -0.794 175.540 176.300 0.056 0.000 1.008 7 R CA -0.615 55.490 56.100 0.009 0.000 0.896 7 R CB 2.250 32.550 30.300 0.001 0.000 1.187 7 R HN 0.477 nan 8.270 nan 0.000 0.440 8 T N 1.368 115.982 114.554 0.101 0.000 2.949 8 T HA 0.497 4.848 4.350 0.001 0.000 0.287 8 T C -1.311 173.523 174.700 0.223 0.000 1.034 8 T CA -0.469 61.721 62.100 0.149 0.000 1.018 8 T CB 0.763 69.711 68.868 0.133 0.000 1.135 8 T HN 0.325 nan 8.240 nan 0.000 0.532 9 F N 4.249 124.222 119.950 0.039 0.000 2.404 9 F HA 0.643 5.170 4.527 0.000 0.000 0.354 9 F C -1.112 174.672 175.800 -0.026 0.000 1.122 9 F CA -1.595 56.420 58.000 0.025 0.000 1.080 9 F CB 0.442 39.469 39.000 0.046 0.000 1.131 9 F HN 0.242 nan 8.300 nan 0.000 0.471 10 I N 6.298 126.552 120.570 -0.527 0.000 2.411 10 I HA 0.476 4.646 4.170 0.001 0.000 0.284 10 I C -0.344 175.312 176.117 -0.767 0.000 1.012 10 I CA -0.802 60.150 61.300 -0.581 0.000 1.119 10 I CB 0.819 38.547 38.000 -0.454 0.000 1.261 10 I HN 0.732 nan 8.210 nan 0.000 0.448 11 A N 6.707 129.040 122.820 -0.813 0.000 2.342 11 A HA 0.741 5.061 4.320 0.001 0.000 0.323 11 A C -0.564 176.867 177.584 -0.255 0.000 1.125 11 A CA -0.552 51.133 52.037 -0.587 0.000 0.785 11 A CB 1.342 19.892 19.000 -0.751 0.000 1.221 11 A HN 0.360 nan 8.150 nan 0.000 0.463 12 V N 4.150 123.963 119.914 -0.168 0.000 2.405 12 V HA 0.097 4.218 4.120 0.001 0.000 0.264 12 V C 0.649 176.710 176.094 -0.055 0.000 1.048 12 V CA -0.381 61.872 62.300 -0.080 0.000 0.966 12 V CB -0.070 31.717 31.823 -0.060 0.000 1.015 12 V HN 0.914 nan 8.190 nan 0.000 0.477 13 K N 6.036 126.433 120.400 -0.006 0.000 2.339 13 K HA 0.062 4.382 4.320 0.001 0.000 0.260 13 K C -1.543 175.040 176.600 -0.029 0.000 0.989 13 K CA -0.869 55.418 56.287 0.000 0.000 0.888 13 K CB 0.192 32.762 32.500 0.117 0.000 0.983 13 K HN 0.330 nan 8.250 nan 0.000 0.515 14 P HA -0.121 nan 4.420 nan 0.000 0.236 14 P C 0.358 177.670 177.300 0.020 0.000 1.177 14 P CA 0.866 63.908 63.100 -0.097 0.000 0.773 14 P CB 0.061 31.632 31.700 -0.214 0.000 0.878 15 D N 0.152 120.642 120.400 0.148 0.000 2.078 15 D HA -0.159 4.482 4.640 0.001 0.000 0.193 15 D C 2.253 178.602 176.300 0.082 0.000 0.990 15 D CA 1.828 55.936 54.000 0.180 0.000 0.827 15 D CB -1.570 39.384 40.800 0.256 0.000 0.975 15 D HN 0.116 nan 8.370 nan 0.000 0.451 16 G N 1.056 109.895 108.800 0.065 0.000 2.703 16 G HA2 -0.343 3.618 3.960 0.001 0.000 0.222 16 G HA3 -0.343 3.618 3.960 0.001 0.000 0.222 16 G C 1.955 176.842 174.900 -0.021 0.000 1.183 16 G CA 2.485 47.587 45.100 0.003 0.000 0.775 16 G HN 0.342 nan 8.290 nan 0.000 0.615 17 V N 0.185 120.092 119.914 -0.012 0.000 2.307 17 V HA -0.168 3.953 4.120 0.001 0.000 0.245 17 V C 2.921 179.007 176.094 -0.013 0.000 1.045 17 V CA 2.026 64.314 62.300 -0.020 0.000 1.024 17 V CB -0.491 31.320 31.823 -0.020 0.000 0.651 17 V HN 0.314 nan 8.190 nan 0.000 0.449 18 Q N -0.152 119.650 119.800 0.003 0.000 2.291 18 Q HA -0.102 4.238 4.340 0.001 0.000 0.206 18 Q C 2.263 178.268 176.000 0.007 0.000 0.976 18 Q CA 1.077 56.886 55.803 0.011 0.000 0.875 18 Q CB -0.234 28.523 28.738 0.032 0.000 0.927 18 Q HN 0.555 nan 8.270 nan 0.000 0.450 19 R N -1.039 119.461 120.500 0.000 0.000 2.297 19 R HA 0.075 4.416 4.340 0.001 0.000 0.197 19 R C 0.933 177.212 176.300 -0.035 0.000 0.943 19 R CA 0.711 56.807 56.100 -0.006 0.000 1.038 19 R CB 0.496 30.795 30.300 -0.002 0.000 0.957 19 R HN 0.351 nan 8.270 nan 0.000 0.484 20 G N 1.000 109.773 108.800 -0.045 0.000 2.131 20 G HA2 -0.212 3.749 3.960 0.001 0.000 0.223 20 G HA3 -0.212 3.749 3.960 0.001 0.000 0.223 20 G C 0.502 175.337 174.900 -0.108 0.000 0.990 20 G CA -0.162 44.903 45.100 -0.058 0.000 0.671 20 G HN 0.285 nan 8.290 nan 0.000 0.521 21 L N 0.476 121.605 121.223 -0.156 0.000 2.611 21 L HA 0.161 4.501 4.340 0.001 0.000 0.229 21 L C 2.535 179.296 176.870 -0.181 0.000 1.137 21 L CA -0.088 54.584 54.840 -0.281 0.000 0.901 21 L CB -0.024 41.793 42.059 -0.403 0.000 1.098 21 L HN 0.209 nan 8.230 nan 0.000 0.456 22 V N -0.100 119.757 119.914 -0.095 0.000 2.233 22 V HA -0.294 3.827 4.120 0.001 0.000 0.247 22 V C 2.450 178.533 176.094 -0.018 0.000 1.050 22 V CA 2.433 64.705 62.300 -0.046 0.000 1.010 22 V CB -0.349 31.462 31.823 -0.021 0.000 0.637 22 V HN 0.495 nan 8.190 nan 0.000 0.444 23 S N -0.650 115.042 115.700 -0.012 0.000 2.383 23 S HA -0.260 4.211 4.470 0.001 0.000 0.227 23 S C 1.902 176.522 174.600 0.034 0.000 1.026 23 S CA 1.501 59.716 58.200 0.025 0.000 0.981 23 S CB -0.406 62.806 63.200 0.020 0.000 0.818 23 S HN 0.593 nan 8.310 nan 0.000 0.472 24 Q N 1.770 121.564 119.800 -0.010 0.000 2.014 24 Q HA -0.105 4.236 4.340 0.001 0.000 0.207 24 Q C 1.871 177.896 176.000 0.041 0.000 0.993 24 Q CA 1.813 57.614 55.803 -0.004 0.000 0.850 24 Q CB -0.705 27.952 28.738 -0.135 0.000 0.916 24 Q HN 0.581 nan 8.270 nan 0.000 0.417 25 I N -0.194 120.378 120.570 0.004 0.000 2.179 25 I HA -0.279 3.891 4.170 0.001 0.000 0.242 25 I C 2.104 178.311 176.117 0.150 0.000 1.088 25 I CA 1.000 62.348 61.300 0.080 0.000 1.357 25 I CB -0.259 37.757 38.000 0.026 0.000 1.051 25 I HN 0.255 nan 8.210 nan 0.000 0.409 26 L N -0.310 120.996 121.223 0.138 0.000 2.187 26 L HA -0.221 4.120 4.340 0.001 0.000 0.213 26 L C 2.616 179.614 176.870 0.213 0.000 1.100 26 L CA 0.869 55.852 54.840 0.239 0.000 0.765 26 L CB -0.749 41.476 42.059 0.277 0.000 0.904 26 L HN 0.200 nan 8.230 nan 0.000 0.437 27 S N -0.129 115.656 115.700 0.142 0.000 2.365 27 S HA -0.163 4.308 4.470 0.001 0.000 0.225 27 S C 2.048 176.673 174.600 0.041 0.000 1.039 27 S CA 1.252 59.510 58.200 0.096 0.000 1.033 27 S CB -0.173 63.069 63.200 0.070 0.000 0.887 27 S HN 0.404 nan 8.310 nan 0.000 0.447 28 R N 0.384 120.903 120.500 0.032 0.000 2.148 28 R HA 0.074 4.415 4.340 0.001 0.000 0.227 28 R C 1.818 177.925 176.300 -0.322 0.000 1.103 28 R CA 0.975 57.002 56.100 -0.121 0.000 0.983 28 R CB -1.176 29.056 30.300 -0.114 0.000 0.874 28 R HN 0.474 nan 8.270 nan 0.000 0.451 29 F N 1.140 120.858 119.950 -0.387 0.000 2.118 29 F HA -0.044 4.483 4.527 0.001 0.000 0.293 29 F C 2.666 178.205 175.800 -0.435 0.000 1.102 29 F CA 1.094 58.680 58.000 -0.690 0.000 1.247 29 F CB -0.440 37.567 39.000 -1.656 0.000 1.017 29 F HN 0.060 nan 8.300 nan 0.000 0.475 30 E N 1.477 121.681 120.200 0.007 0.000 2.048 30 E HA -0.324 4.026 4.350 0.001 0.000 0.202 30 E C 2.115 178.772 176.600 0.095 0.000 1.021 30 E CA 2.475 59.018 56.400 0.238 0.000 0.825 30 E CB -0.258 29.615 29.700 0.288 0.000 0.756 30 E HN 0.437 nan 8.360 nan 0.000 0.454 31 K N 0.150 120.552 120.400 0.004 0.000 2.288 31 K HA -0.144 4.177 4.320 0.001 0.000 0.201 31 K C 2.057 178.588 176.600 -0.115 0.000 1.048 31 K CA 1.364 57.630 56.287 -0.035 0.000 0.956 31 K CB -0.051 32.427 32.500 -0.037 0.000 0.746 31 K HN -0.069 nan 8.250 nan 0.000 0.461 32 K N 0.737 121.004 120.400 -0.222 0.000 2.280 32 K HA -0.092 4.229 4.320 0.001 0.000 0.202 32 K C 1.039 177.458 176.600 -0.302 0.000 1.047 32 K CA 1.548 57.621 56.287 -0.356 0.000 0.942 32 K CB -0.165 31.951 32.500 -0.639 0.000 0.739 32 K HN 0.539 nan 8.250 nan 0.000 0.457 33 G N -2.183 106.539 108.800 -0.130 0.000 2.192 33 G HA2 -0.196 3.764 3.960 0.001 0.000 0.193 33 G HA3 -0.196 3.764 3.960 0.001 0.000 0.193 33 G C -0.400 174.629 174.900 0.216 0.000 0.999 33 G CA -0.127 44.967 45.100 -0.009 0.000 0.659 33 G HN 0.105 nan 8.290 nan 0.000 0.503 34 Y N 0.431 120.789 120.300 0.097 0.000 2.299 34 Y HA 0.625 5.175 4.550 0.000 0.000 0.335 34 Y C 0.842 177.024 175.900 0.470 0.000 1.287 34 Y CA -1.110 57.137 58.100 0.245 0.000 1.424 34 Y CB 0.858 39.440 38.460 0.203 0.000 1.326 34 Y HN 0.111 nan 8.280 nan 0.000 0.567 35 K N 2.183 122.964 120.400 0.635 0.000 2.394 35 K HA 0.373 4.693 4.320 0.001 0.000 0.260 35 K C -1.341 175.461 176.600 0.336 0.000 0.967 35 K CA -0.771 55.750 56.287 0.390 0.000 0.855 35 K CB 0.693 33.196 32.500 0.005 0.000 1.101 35 K HN 0.456 nan 8.250 nan 0.000 0.433 36 L N 4.963 126.271 121.223 0.141 0.000 2.416 36 L HA 0.142 4.483 4.340 0.001 0.000 0.272 36 L C 0.004 176.836 176.870 -0.063 0.000 1.161 36 L CA 0.657 55.157 54.840 -0.566 0.000 0.845 36 L CB 1.468 43.118 42.059 -0.682 0.000 1.119 36 L HN 0.653 nan 8.230 nan 0.000 0.464 37 V N 3.710 123.481 119.914 -0.240 0.000 3.332 37 V HA 0.640 4.761 4.120 0.001 0.000 0.263 37 V C 0.085 176.074 176.094 -0.176 0.000 1.562 37 V CA 0.584 62.853 62.300 -0.052 0.000 1.040 37 V CB 0.646 32.434 31.823 -0.059 0.000 0.857 37 V HN 0.971 nan 8.190 nan 0.000 0.428 38 A N -0.030 122.594 122.820 -0.326 0.000 2.567 38 A HA 0.812 5.133 4.320 0.001 0.000 0.291 38 A C -1.926 175.506 177.584 -0.252 0.000 1.048 38 A CA -0.141 51.711 52.037 -0.308 0.000 0.661 38 A CB 1.696 20.398 19.000 -0.496 0.000 1.288 38 A HN 0.388 nan 8.150 nan 0.000 0.424 39 I N 0.330 120.910 120.570 0.018 0.000 2.741 39 I HA 0.576 4.747 4.170 0.001 0.000 0.288 39 I C -1.580 174.669 176.117 0.220 0.000 1.482 39 I CA -0.332 61.038 61.300 0.117 0.000 1.050 39 I CB 1.820 39.791 38.000 -0.049 0.000 1.388 39 I HN 0.972 nan 8.210 nan 0.000 0.428 40 K N 5.803 126.346 120.400 0.238 0.000 2.556 40 K HA 0.631 4.952 4.320 0.001 0.000 0.274 40 K C -2.161 174.490 176.600 0.086 0.000 0.966 40 K CA -1.035 55.333 56.287 0.134 0.000 0.865 40 K CB 2.376 34.947 32.500 0.118 0.000 1.444 40 K HN 0.424 nan 8.250 nan 0.000 0.433 41 L N 1.656 122.911 121.223 0.054 0.000 2.295 41 L HA 0.645 4.986 4.340 0.001 0.000 0.285 41 L C -1.278 175.617 176.870 0.041 0.000 1.035 41 L CA -0.497 54.367 54.840 0.041 0.000 0.806 41 L CB 1.778 43.850 42.059 0.022 0.000 1.214 41 L HN 0.577 nan 8.230 nan 0.000 0.426 42 V N 5.119 125.067 119.914 0.057 0.000 2.851 42 V HA 0.433 4.554 4.120 0.001 0.000 0.307 42 V C -1.011 175.108 176.094 0.041 0.000 1.129 42 V CA -0.829 61.501 62.300 0.050 0.000 0.932 42 V CB 2.080 33.950 31.823 0.080 0.000 1.024 42 V HN 0.798 nan 8.190 nan 0.000 0.426 43 K N 4.638 125.039 120.400 0.001 0.000 2.276 43 K HA 0.720 5.040 4.320 0.001 0.000 0.285 43 K C 0.195 176.775 176.600 -0.033 0.000 1.062 43 K CA 0.099 56.377 56.287 -0.015 0.000 0.918 43 K CB 1.295 33.779 32.500 -0.026 0.000 1.055 43 K HN 1.018 nan 8.250 nan 0.000 0.477 44 A N 3.923 126.726 122.820 -0.028 0.000 2.462 44 A HA 0.041 4.362 4.320 0.001 0.000 0.243 44 A C -0.323 177.203 177.584 -0.097 0.000 1.076 44 A CA -0.146 51.847 52.037 -0.074 0.000 0.773 44 A CB 0.288 19.272 19.000 -0.026 0.000 1.010 44 A HN 0.775 nan 8.150 nan 0.000 0.493 45 D N 0.687 121.000 120.400 -0.144 0.000 2.264 45 D HA 0.320 4.961 4.640 0.001 0.000 0.249 45 D C 0.556 176.797 176.300 -0.098 0.000 1.070 45 D CA -0.156 53.771 54.000 -0.123 0.000 0.912 45 D CB 1.129 41.833 40.800 -0.161 0.000 1.193 45 D HN 0.505 nan 8.370 nan 0.000 0.427 46 D N 1.538 121.896 120.400 -0.070 0.000 2.133 46 D HA -0.184 4.457 4.640 0.001 0.000 0.195 46 D C 1.634 177.906 176.300 -0.047 0.000 0.997 46 D CA 1.396 55.366 54.000 -0.050 0.000 0.840 46 D CB 0.258 41.034 40.800 -0.040 0.000 0.947 46 D HN 0.316 nan 8.370 nan 0.000 0.452 47 K N 0.320 120.681 120.400 -0.064 0.000 1.967 47 K HA -0.067 4.254 4.320 0.001 0.000 0.212 47 K C 2.162 178.702 176.600 -0.100 0.000 1.044 47 K CA 0.262 56.508 56.287 -0.068 0.000 0.942 47 K CB -1.254 31.200 32.500 -0.076 0.000 0.726 47 K HN 0.138 nan 8.250 nan 0.000 0.440 48 L N 1.775 122.896 121.223 -0.170 0.000 2.085 48 L HA -0.223 4.118 4.340 0.001 0.000 0.218 48 L C 2.079 178.816 176.870 -0.223 0.000 1.080 48 L CA 1.628 56.297 54.840 -0.286 0.000 0.776 48 L CB -0.732 41.065 42.059 -0.437 0.000 0.891 48 L HN 0.195 nan 8.230 nan 0.000 0.437 49 L N -1.080 120.071 121.223 -0.120 0.000 2.049 49 L HA -0.114 4.227 4.340 0.001 0.000 0.203 49 L C 2.506 179.449 176.870 0.123 0.000 1.074 49 L CA 1.342 56.184 54.840 0.003 0.000 0.749 49 L CB -0.495 41.580 42.059 0.027 0.000 0.907 49 L HN 0.299 nan 8.230 nan 0.000 0.439 50 E N -0.378 119.877 120.200 0.092 0.000 2.463 50 E HA -0.261 4.089 4.350 0.001 0.000 0.201 50 E C 1.910 178.587 176.600 0.129 0.000 1.045 50 E CA 0.691 57.178 56.400 0.145 0.000 0.872 50 E CB 0.231 29.987 29.700 0.093 0.000 0.797 50 E HN 0.431 nan 8.360 nan 0.000 0.538 51 Q N -1.504 118.340 119.800 0.072 0.000 2.373 51 Q HA -0.084 4.256 4.340 0.001 0.000 0.210 51 Q C 1.731 177.757 176.000 0.043 0.000 0.913 51 Q CA 0.300 56.123 55.803 0.033 0.000 0.911 51 Q CB 0.203 28.922 28.738 -0.032 0.000 1.040 51 Q HN 0.351 nan 8.270 nan 0.000 0.521 52 H N -0.847 118.203 119.070 -0.035 0.000 2.256 52 H HA -0.101 4.455 4.556 0.000 0.000 0.301 52 H C -0.032 175.280 175.328 -0.026 0.000 1.062 52 H CA 1.548 57.560 56.048 -0.061 0.000 1.283 52 H CB -0.037 29.656 29.762 -0.115 0.000 1.379 52 H HN 0.173 nan 8.280 nan 0.000 0.493 53 Y N 1.764 122.305 120.300 0.401 0.000 2.734 53 Y HA 0.236 4.786 4.550 0.000 0.000 0.353 53 Y C 0.848 176.846 175.900 0.162 0.000 1.244 53 Y CA -0.611 57.678 58.100 0.315 0.000 1.950 53 Y CB -0.665 38.021 38.460 0.377 0.000 2.028 53 Y HN 0.407 nan 8.280 nan 0.000 0.421 63 P HA -0.210 nan 4.420 nan 0.000 0.219 63 P C 0.921 178.099 177.300 -0.203 0.000 1.151 63 P CA 2.149 65.121 63.100 -0.212 0.000 0.850 63 P CB -0.022 31.662 31.700 -0.026 0.000 0.784 64 K N -1.781 118.555 120.400 -0.106 0.000 2.305 64 K HA 0.070 4.390 4.320 0.001 0.000 0.199 64 K C 2.054 178.631 176.600 -0.039 0.000 1.047 64 K CA 0.611 56.864 56.287 -0.057 0.000 0.976 64 K CB -0.336 32.151 32.500 -0.022 0.000 0.765 64 K HN 0.197 nan 8.250 nan 0.000 0.474 65 M N 1.228 120.780 119.600 -0.082 0.000 2.319 65 M HA -0.132 4.349 4.480 0.001 0.000 0.265 65 M C 1.742 178.043 176.300 0.002 0.000 1.068 65 M CA 1.185 56.488 55.300 0.004 0.000 1.118 65 M CB -0.016 32.576 32.600 -0.014 0.000 1.395 65 M HN -0.086 nan 8.290 nan 0.000 0.435 66 V N 0.465 120.265 119.914 -0.190 0.000 2.214 66 V HA -0.304 3.817 4.120 0.001 0.000 0.247 66 V C 2.263 178.331 176.094 -0.044 0.000 1.051 66 V CA 2.426 64.632 62.300 -0.156 0.000 1.003 66 V CB -1.722 29.947 31.823 -0.256 0.000 0.635 66 V HN 0.651 nan 8.190 nan 0.000 0.447 67 S N -0.061 115.620 115.700 -0.031 0.000 2.547 67 S HA -0.110 4.360 4.470 0.001 0.000 0.235 67 S C 1.661 176.302 174.600 0.069 0.000 0.980 67 S CA 1.230 59.432 58.200 0.002 0.000 0.941 67 S CB -0.728 62.469 63.200 -0.005 0.000 0.763 67 S HN 0.547 nan 8.310 nan 0.000 0.532 68 F N 2.914 122.843 119.950 -0.035 0.000 2.098 68 F HA 0.122 4.649 4.527 0.001 0.000 0.294 68 F C 2.098 177.904 175.800 0.010 0.000 1.107 68 F CA 1.096 59.089 58.000 -0.011 0.000 1.234 68 F CB -0.462 38.532 39.000 -0.010 0.000 1.002 68 F HN 0.068 nan 8.300 nan 0.000 0.472 69 M N 0.589 120.003 119.600 -0.309 0.000 2.296 69 M HA -0.138 4.342 4.480 0.001 0.000 0.265 69 M C 1.834 177.997 176.300 -0.229 0.000 1.064 69 M CA 1.406 56.473 55.300 -0.388 0.000 1.109 69 M CB -1.122 31.424 32.600 -0.090 0.000 1.396 69 M HN 0.237 nan 8.290 nan 0.000 0.430 70 K N -0.013 120.306 120.400 -0.134 0.000 2.243 70 K HA 0.002 4.322 4.320 0.001 0.000 0.201 70 K C 1.888 178.439 176.600 -0.082 0.000 1.051 70 K CA 1.233 57.468 56.287 -0.086 0.000 0.970 70 K CB -0.122 32.345 32.500 -0.054 0.000 0.755 70 K HN 0.339 nan 8.250 nan 0.000 0.465 71 S N 0.093 115.738 115.700 -0.091 0.000 2.595 71 S HA 0.014 4.484 4.470 0.001 0.000 0.235 71 S C 0.722 175.291 174.600 -0.052 0.000 0.974 71 S CA 0.307 58.481 58.200 -0.042 0.000 0.942 71 S CB 0.023 63.240 63.200 0.029 0.000 0.766 71 S HN 0.261 nan 8.310 nan 0.000 0.536 72 G N 0.656 109.398 108.800 -0.097 0.000 2.682 72 G HA2 0.625 4.585 3.960 0.001 0.000 0.290 72 G HA3 0.625 4.585 3.960 0.001 0.000 0.290 72 G C -3.497 171.365 174.900 -0.063 0.000 1.425 72 G CA -1.448 43.612 45.100 -0.067 0.000 0.807 72 G HN 0.150 nan 8.290 nan 0.000 0.482 73 P HA 0.598 nan 4.420 nan 0.000 0.278 73 P C -0.766 176.520 177.300 -0.023 0.000 1.266 73 P CA -0.541 62.546 63.100 -0.021 0.000 0.807 73 P CB 1.617 33.311 31.700 -0.009 0.000 1.094 74 I N 0.769 121.344 120.570 0.009 0.000 2.466 74 I HA 0.202 4.373 4.170 0.001 0.000 0.289 74 I C -0.318 175.806 176.117 0.012 0.000 1.026 74 I CA -1.091 60.214 61.300 0.007 0.000 1.078 74 I CB 1.923 39.962 38.000 0.066 0.000 1.249 74 I HN 0.106 nan 8.210 nan 0.000 0.429 75 L N 6.992 128.200 121.223 -0.025 0.000 2.312 75 L HA 0.475 4.815 4.340 0.001 0.000 0.287 75 L C 0.370 177.195 176.870 -0.076 0.000 1.091 75 L CA -0.011 54.816 54.840 -0.023 0.000 0.846 75 L CB 0.354 42.400 42.059 -0.022 0.000 1.219 75 L HN 0.662 nan 8.230 nan 0.000 0.439 76 A N 3.763 126.575 122.820 -0.014 0.000 2.309 76 A HA 0.648 4.968 4.320 0.001 0.000 0.290 76 A C 0.278 178.002 177.584 0.232 0.000 1.206 76 A CA 0.096 52.147 52.037 0.024 0.000 0.850 76 A CB -0.047 19.043 19.000 0.150 0.000 1.118 76 A HN 0.748 nan 8.150 nan 0.000 0.523 77 T N -0.917 113.664 114.554 0.044 0.000 2.906 77 T HA 0.723 5.074 4.350 0.001 0.000 0.295 77 T C -0.771 173.898 174.700 -0.052 0.000 1.075 77 T CA -0.704 61.392 62.100 -0.007 0.000 1.005 77 T CB 1.469 70.248 68.868 -0.147 0.000 1.136 77 T HN 0.662 nan 8.240 nan 0.000 0.498 78 V N 1.119 120.844 119.914 -0.316 0.000 2.588 78 V HA 0.618 4.739 4.120 0.001 0.000 0.304 78 V C -1.463 174.401 176.094 -0.382 0.000 1.042 78 V CA -0.911 61.248 62.300 -0.235 0.000 0.877 78 V CB 1.587 33.203 31.823 -0.346 0.000 0.996 78 V HN 0.992 nan 8.190 nan 0.000 0.425 79 W N 2.127 123.389 121.300 -0.063 0.000 2.619 79 W HA 0.582 5.243 4.660 0.002 0.000 0.327 79 W C 0.014 176.480 176.519 -0.088 0.000 1.027 79 W CA -0.274 57.054 57.345 -0.030 0.000 1.233 79 W CB 1.570 31.046 29.460 0.026 0.000 1.370 79 W HN 0.521 nan 8.180 nan 0.000 0.453 80 E N 1.832 122.099 120.200 0.112 0.000 2.248 80 E HA 0.733 5.083 4.350 0.001 0.000 0.272 80 E C 0.172 176.697 176.600 -0.124 0.000 1.008 80 E CA -0.410 55.973 56.400 -0.028 0.000 0.856 80 E CB 1.626 31.298 29.700 -0.047 0.000 1.120 80 E HN 0.703 nan 8.360 nan 0.000 0.397 81 G N 2.388 111.078 108.800 -0.184 0.000 2.345 81 G HA2 -0.043 3.918 3.960 0.001 0.000 0.310 81 G HA3 -0.043 3.918 3.960 0.001 0.000 0.310 81 G C -1.403 173.403 174.900 -0.158 0.000 1.476 81 G CA -0.876 44.123 45.100 -0.168 0.000 0.978 81 G HN 0.526 nan 8.290 nan 0.000 0.656 82 K N 0.575 121.011 120.400 0.060 0.000 2.401 82 K HA 0.339 4.659 4.320 0.001 0.000 0.278 82 K C 0.641 177.313 176.600 0.120 0.000 1.018 82 K CA 0.595 56.914 56.287 0.052 0.000 0.981 82 K CB 0.342 32.892 32.500 0.083 0.000 0.933 82 K HN 0.619 nan 8.250 nan 0.000 0.477 83 D N 2.824 123.260 120.400 0.061 0.000 2.792 83 D HA -0.179 4.462 4.640 0.001 0.000 0.231 83 D C 0.682 177.055 176.300 0.121 0.000 1.160 83 D CA 0.760 54.812 54.000 0.085 0.000 0.697 83 D CB -0.537 40.326 40.800 0.106 0.000 1.070 83 D HN 0.410 nan 8.370 nan 0.000 0.426 84 V N -0.407 119.513 119.914 0.011 0.000 2.407 84 V HA -0.250 3.871 4.120 0.001 0.000 0.248 84 V C 2.359 178.520 176.094 0.112 0.000 1.055 84 V CA 2.086 64.350 62.300 -0.058 0.000 1.049 84 V CB 0.134 31.678 31.823 -0.464 0.000 0.662 84 V HN 0.288 nan 8.190 nan 0.000 0.455 85 V N 0.417 120.375 119.914 0.074 0.000 2.237 85 V HA -0.246 3.875 4.120 0.001 0.000 0.245 85 V C 2.703 178.851 176.094 0.091 0.000 1.046 85 V CA 2.598 64.950 62.300 0.087 0.000 1.007 85 V CB -1.001 30.861 31.823 0.064 0.000 0.638 85 V HN 0.487 nan 8.190 nan 0.000 0.445 86 R N -0.389 120.158 120.500 0.077 0.000 2.096 86 R HA -0.149 4.192 4.340 0.001 0.000 0.235 86 R C 2.368 178.707 176.300 0.066 0.000 1.127 86 R CA 1.325 57.464 56.100 0.064 0.000 0.968 86 R CB -0.209 30.121 30.300 0.051 0.000 0.861 86 R HN 0.519 nan 8.270 nan 0.000 0.440 87 Q N -0.885 118.977 119.800 0.102 0.000 2.167 87 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 87 Q C 1.941 177.951 176.000 0.018 0.000 0.970 87 Q CA 1.378 57.221 55.803 0.065 0.000 0.855 87 Q CB -0.367 28.453 28.738 0.137 0.000 0.911 87 Q HN 0.464 nan 8.270 nan 0.000 0.438 88 G N 1.127 110.001 108.800 0.124 0.000 2.453 88 G HA2 -0.266 3.695 3.960 0.001 0.000 0.215 88 G HA3 -0.266 3.695 3.960 0.001 0.000 0.215 88 G C 1.565 176.524 174.900 0.098 0.000 1.201 88 G CA 0.308 45.515 45.100 0.180 0.000 0.784 88 G HN 0.177 nan 8.290 nan 0.000 0.545 89 R N 0.302 120.846 120.500 0.073 0.000 2.117 89 R HA -0.069 4.271 4.340 0.001 0.000 0.243 89 R C 2.794 179.108 176.300 0.024 0.000 1.143 89 R CA 1.615 57.744 56.100 0.048 0.000 0.968 89 R CB -1.319 29.009 30.300 0.046 0.000 0.863 89 R HN 0.393 nan 8.270 nan 0.000 0.444 90 T N 1.457 116.011 114.554 0.001 0.000 2.668 90 T HA -0.041 4.310 4.350 0.001 0.000 0.262 90 T C 2.008 176.674 174.700 -0.057 0.000 1.045 90 T CA 1.326 63.409 62.100 -0.029 0.000 1.152 90 T CB -0.182 68.659 68.868 -0.045 0.000 0.864 90 T HN 0.171 nan 8.240 nan 0.000 0.419 91 I N 1.063 121.564 120.570 -0.116 0.000 2.264 91 I HA -0.161 4.009 4.170 0.001 0.000 0.248 91 I C 2.260 178.348 176.117 -0.048 0.000 1.111 91 I CA 1.290 62.490 61.300 -0.167 0.000 1.382 91 I CB -0.544 37.203 38.000 -0.421 0.000 1.060 91 I HN 0.230 nan 8.210 nan 0.000 0.418 92 L N 0.313 121.550 121.223 0.022 0.000 2.109 92 L HA 0.091 4.432 4.340 0.001 0.000 0.207 92 L C 1.227 178.125 176.870 0.047 0.000 1.086 92 L CA 0.729 55.610 54.840 0.069 0.000 0.760 92 L CB -1.035 41.076 42.059 0.087 0.000 0.910 92 L HN 0.496 nan 8.230 nan 0.000 0.437 93 G N -0.457 108.358 108.800 0.025 0.000 2.746 93 G HA2 -0.067 3.893 3.960 0.001 0.000 0.685 93 G HA3 -0.067 3.893 3.960 0.001 0.000 0.685 93 G C -0.043 174.877 174.900 0.033 0.000 1.350 93 G CA -0.690 44.421 45.100 0.018 0.000 0.837 93 G HN 0.502 nan 8.290 nan 0.000 0.564 94 A N 0.068 122.904 122.820 0.027 0.000 2.616 94 A HA 0.449 4.769 4.320 0.001 0.000 0.234 94 A C 2.013 179.627 177.584 0.049 0.000 1.024 94 A CA 1.982 54.040 52.037 0.035 0.000 0.758 94 A CB -0.204 18.811 19.000 0.025 0.000 0.939 94 A HN 2.404 nan 8.150 nan 0.000 0.510 95 T N 0.656 115.246 114.554 0.061 0.000 2.777 95 T HA -0.118 4.232 4.350 0.001 0.000 0.266 95 T C 0.951 175.694 174.700 0.071 0.000 1.040 95 T CA 1.133 63.282 62.100 0.081 0.000 1.141 95 T CB -0.395 68.532 68.868 0.100 0.000 0.868 95 T HN 0.674 nan 8.240 nan 0.000 0.444 96 N N 3.078 121.810 118.700 0.054 0.000 2.399 96 N HA 0.175 4.916 4.740 0.001 0.000 0.259 96 N C -2.052 173.479 175.510 0.035 0.000 1.160 96 N CA -2.337 50.737 53.050 0.041 0.000 0.946 96 N CB 1.225 39.730 38.487 0.031 0.000 1.156 96 N HN 0.003 nan 8.380 nan 0.000 0.489 97 P HA -0.176 nan 4.420 nan 0.000 0.217 97 P C 1.142 178.452 177.300 0.017 0.000 1.151 97 P CA 1.130 64.250 63.100 0.033 0.000 0.849 97 P CB 0.221 31.945 31.700 0.041 0.000 0.787 98 L N -2.347 118.884 121.223 0.015 0.000 2.633 98 L HA 0.026 4.367 4.340 0.001 0.000 0.235 98 L C 1.578 178.451 176.870 0.005 0.000 1.163 98 L CA 1.097 55.941 54.840 0.007 0.000 0.859 98 L CB -0.842 41.221 42.059 0.006 0.000 0.973 98 L HN 0.145 nan 8.230 nan 0.000 0.451 99 G N -1.409 107.396 108.800 0.007 0.000 4.213 99 G HA2 0.075 4.036 3.960 0.001 0.000 0.274 99 G HA3 0.075 4.036 3.960 0.001 0.000 0.274 99 G C 0.174 175.076 174.900 0.004 0.000 1.033 99 G CA -0.032 45.071 45.100 0.005 0.000 0.822 99 G HN 0.262 nan 8.290 nan 0.000 0.432 100 S N 0.292 115.995 115.700 0.005 0.000 2.616 100 S HA 0.790 5.261 4.470 0.001 0.000 0.277 100 S C 0.358 174.950 174.600 -0.013 0.000 1.234 100 S CA -0.190 58.011 58.200 0.002 0.000 1.028 100 S CB 2.307 65.513 63.200 0.011 0.000 0.988 100 S HN 0.729 nan 8.310 nan 0.000 0.522 101 A N 2.094 124.902 122.820 -0.020 0.000 2.302 101 A HA 0.698 5.019 4.320 0.001 0.000 0.285 101 A C -2.634 174.921 177.584 -0.049 0.000 1.105 101 A CA -1.979 50.039 52.037 -0.032 0.000 0.816 101 A CB -0.552 18.430 19.000 -0.030 0.000 1.067 101 A HN 0.619 nan 8.150 nan 0.000 0.489 102 P HA 0.351 nan 4.420 nan 0.000 0.269 102 P C 0.993 178.243 177.300 -0.083 0.000 1.209 102 P CA 1.611 64.660 63.100 -0.085 0.000 0.776 102 P CB 0.848 32.501 31.700 -0.079 0.000 0.876 103 G N 0.646 109.383 108.800 -0.104 0.000 2.254 103 G HA2 -0.190 3.770 3.960 0.001 0.000 0.225 103 G HA3 -0.190 3.770 3.960 0.001 0.000 0.225 103 G C 0.320 175.170 174.900 -0.084 0.000 1.003 103 G CA 0.273 45.319 45.100 -0.091 0.000 0.622 103 G HN 0.827 nan 8.290 nan 0.000 0.507 104 T N -1.134 113.376 114.554 -0.075 0.000 2.927 104 T HA 0.741 5.091 4.350 0.001 0.000 0.281 104 T C 1.566 176.258 174.700 -0.014 0.000 0.998 104 T CA -0.142 61.932 62.100 -0.043 0.000 1.019 104 T CB 2.023 70.874 68.868 -0.028 0.000 1.061 104 T HN 0.159 nan 8.240 nan 0.000 0.518 105 I N 0.603 121.213 120.570 0.067 0.000 2.226 105 I HA -0.137 4.033 4.170 0.001 0.000 0.245 105 I C 2.888 179.125 176.117 0.200 0.000 1.100 105 I CA 1.050 62.475 61.300 0.208 0.000 1.374 105 I CB -0.130 38.010 38.000 0.232 0.000 1.057 105 I HN 0.626 nan 8.210 nan 0.000 0.413 106 R N 0.267 120.835 120.500 0.114 0.000 2.092 106 R HA -0.044 4.296 4.340 0.001 0.000 0.231 106 R C 2.234 178.559 176.300 0.041 0.000 1.119 106 R CA 1.469 57.628 56.100 0.098 0.000 0.970 106 R CB -0.886 29.462 30.300 0.079 0.000 0.864 106 R HN 0.416 nan 8.270 nan 0.000 0.440 107 G N 0.939 109.731 108.800 -0.013 0.000 2.511 107 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 107 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 107 G C 0.788 175.606 174.900 -0.138 0.000 1.133 107 G CA 0.261 45.327 45.100 -0.057 0.000 0.792 107 G HN 0.178 nan 8.290 nan 0.000 0.539 108 D N 0.044 120.289 120.400 -0.259 0.000 2.183 108 D HA 0.052 4.692 4.640 0.001 0.000 0.205 108 D C 1.390 177.273 176.300 -0.695 0.000 0.962 108 D CA 0.612 54.262 54.000 -0.583 0.000 0.849 108 D CB -0.020 40.223 40.800 -0.929 0.000 0.978 108 D HN 0.385 nan 8.370 nan 0.000 0.488 109 F N -0.146 119.813 119.950 0.015 0.000 2.746 109 F HA 0.361 4.888 4.527 0.001 0.000 0.313 109 F C 1.373 177.187 175.800 0.023 0.000 1.095 109 F CA -0.372 57.640 58.000 0.020 0.000 1.224 109 F CB 0.499 39.515 39.000 0.027 0.000 1.060 109 F HN -0.215 nan 8.300 nan 0.000 0.584 110 G N -0.061 108.831 108.800 0.153 0.000 2.454 110 G HA2 0.598 4.558 3.960 0.001 0.000 0.329 110 G HA3 0.598 4.558 3.960 0.001 0.000 0.329 110 G C 0.122 175.058 174.900 0.060 0.000 1.177 110 G CA -0.277 44.890 45.100 0.112 0.000 0.951 110 G HN 0.092 nan 8.290 nan 0.000 0.485 111 I N -1.059 119.540 120.570 0.048 0.000 4.399 111 I HA 0.229 4.400 4.170 0.001 0.000 0.301 111 I C -0.111 176.016 176.117 0.018 0.000 1.198 111 I CA -0.060 61.256 61.300 0.027 0.000 1.315 111 I CB 0.838 38.850 38.000 0.020 0.000 1.452 111 I HN 0.236 nan 8.210 nan 0.000 0.457 112 D N 2.254 122.661 120.400 0.013 0.000 2.233 112 D HA 0.224 4.865 4.640 0.001 0.000 0.240 112 D C 1.026 177.327 176.300 0.001 0.000 1.074 112 D CA -0.190 53.807 54.000 -0.006 0.000 0.838 112 D CB 2.558 43.338 40.800 -0.033 0.000 1.124 112 D HN 0.094 nan 8.370 nan 0.000 0.475 113 L N 3.476 124.702 121.223 0.004 0.000 2.054 113 L HA -0.244 4.097 4.340 0.001 0.000 0.220 113 L C 1.919 178.792 176.870 0.005 0.000 1.081 113 L CA 2.241 57.090 54.840 0.016 0.000 0.780 113 L CB -0.229 41.838 42.059 0.014 0.000 0.893 113 L HN 0.571 nan 8.230 nan 0.000 0.438 114 G N -0.860 107.912 108.800 -0.046 0.000 2.484 114 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 114 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 114 G C 0.748 175.533 174.900 -0.192 0.000 1.130 114 G CA 0.032 45.059 45.100 -0.122 0.000 0.784 114 G HN 0.206 nan 8.290 nan 0.000 0.543 115 R N 1.190 121.625 120.500 -0.108 0.000 2.587 115 R HA 0.172 4.512 4.340 0.001 0.000 0.283 115 R C -0.365 175.976 176.300 0.068 0.000 1.472 115 R CA -0.462 55.612 56.100 -0.043 0.000 1.578 115 R CB 0.182 30.444 30.300 -0.063 0.000 1.130 115 R HN 0.413 nan 8.270 nan 0.000 0.602 116 N N 0.427 119.198 118.700 0.119 0.000 2.389 116 N HA 0.024 4.765 4.740 0.001 0.000 0.260 116 N C 0.702 176.301 175.510 0.148 0.000 1.191 116 N CA -0.509 52.615 53.050 0.123 0.000 0.885 116 N CB 0.258 38.814 38.487 0.115 0.000 1.162 116 N HN 0.062 nan 8.380 nan 0.000 0.512 117 V N -1.616 118.394 119.914 0.160 0.000 0.456 117 V HA -0.401 3.719 4.120 0.001 0.000 0.092 117 V C 0.837 176.994 176.094 0.105 0.000 2.503 117 V CA 1.924 64.302 62.300 0.129 0.000 3.694 117 V CB -2.046 29.853 31.823 0.127 0.000 0.970 117 V HN 0.939 nan 8.190 nan 0.000 1.019 118 C N -1.904 117.464 119.300 0.114 0.000 3.323 118 C HA 0.862 5.322 4.460 0.001 0.000 0.324 118 C C -0.471 174.602 174.990 0.139 0.000 1.428 118 C CA -0.152 58.915 59.018 0.082 0.000 1.368 118 C CB 1.550 29.306 27.740 0.027 0.000 1.731 118 C HN 1.024 nan 8.230 nan 0.000 0.455 119 H N -0.385 118.674 119.070 -0.020 0.000 2.637 119 H HA 0.764 5.321 4.556 0.001 0.000 0.363 119 H C -0.211 175.081 175.328 -0.061 0.000 1.131 119 H CA 0.685 56.742 56.048 0.015 0.000 1.183 119 H CB 1.774 31.571 29.762 0.058 0.000 1.637 119 H HN 1.329 nan 8.280 nan 0.000 0.531 120 G N 1.603 110.001 108.800 -0.671 0.000 2.630 120 G HA2 0.461 4.422 3.960 0.001 0.000 0.296 120 G HA3 0.461 4.422 3.960 0.001 0.000 0.296 120 G C -1.109 173.444 174.900 -0.578 0.000 1.285 120 G CA -0.931 43.821 45.100 -0.580 0.000 0.958 120 G HN 0.672 nan 8.290 nan 0.000 0.479 121 S N -0.320 115.272 115.700 -0.179 0.000 2.617 121 S HA 0.294 4.764 4.470 0.001 0.000 0.269 121 S C 0.508 175.140 174.600 0.053 0.000 1.292 121 S CA -0.280 57.936 58.200 0.027 0.000 1.010 121 S CB 1.422 64.702 63.200 0.134 0.000 0.944 121 S HN 0.760 nan 8.310 nan 0.000 0.536 122 D N -0.730 119.728 120.400 0.098 0.000 2.407 122 D HA 0.135 4.775 4.640 0.001 0.000 0.208 122 D C 0.260 176.604 176.300 0.072 0.000 1.083 122 D CA 0.042 54.093 54.000 0.085 0.000 0.844 122 D CB 0.357 41.217 40.800 0.101 0.000 0.967 122 D HN 0.291 nan 8.370 nan 0.000 0.506 123 S N -0.518 115.226 115.700 0.073 0.000 2.550 123 S HA 0.325 4.796 4.470 0.001 0.000 0.270 123 S C 0.962 175.596 174.600 0.056 0.000 1.145 123 S CA -0.516 57.719 58.200 0.057 0.000 0.852 123 S CB 1.622 64.852 63.200 0.051 0.000 1.119 123 S HN -0.184 nan 8.310 nan 0.000 0.465 124 V N 2.848 122.788 119.914 0.044 0.000 2.250 124 V HA -0.198 3.922 4.120 0.001 0.000 0.250 124 V C 2.131 178.246 176.094 0.036 0.000 1.060 124 V CA 2.467 64.789 62.300 0.037 0.000 1.030 124 V CB -0.856 30.981 31.823 0.023 0.000 0.643 124 V HN 0.888 nan 8.190 nan 0.000 0.445 125 D N 0.115 120.533 120.400 0.031 0.000 2.133 125 D HA -0.145 4.496 4.640 0.001 0.000 0.195 125 D C 2.415 178.735 176.300 0.033 0.000 0.997 125 D CA 1.826 55.842 54.000 0.027 0.000 0.840 125 D CB -0.251 40.563 40.800 0.022 0.000 0.947 125 D HN 0.473 nan 8.370 nan 0.000 0.452 126 S N 0.717 116.445 115.700 0.047 0.000 2.344 126 S HA -0.168 4.303 4.470 0.001 0.000 0.217 126 S C 2.198 176.838 174.600 0.067 0.000 1.033 126 S CA 1.342 59.577 58.200 0.058 0.000 1.017 126 S CB -0.434 62.819 63.200 0.088 0.000 0.941 126 S HN 0.391 nan 8.310 nan 0.000 0.430 127 A N 1.367 124.242 122.820 0.092 0.000 1.884 127 A HA -0.277 4.044 4.320 0.001 0.000 0.219 127 A C 2.076 179.704 177.584 0.073 0.000 1.197 127 A CA 2.168 54.275 52.037 0.116 0.000 0.637 127 A CB -0.896 18.172 19.000 0.114 0.000 0.827 127 A HN 0.627 nan 8.150 nan 0.000 0.450 128 E N -1.030 119.200 120.200 0.049 0.000 2.077 128 E HA -0.224 4.127 4.350 0.001 0.000 0.193 128 E C 2.401 179.015 176.600 0.023 0.000 0.989 128 E CA 0.963 57.382 56.400 0.032 0.000 0.800 128 E CB -0.155 29.558 29.700 0.023 0.000 0.746 128 E HN 0.484 nan 8.360 nan 0.000 0.452 129 R N 0.670 121.179 120.500 0.014 0.000 2.081 129 R HA -0.149 4.192 4.340 0.001 0.000 0.235 129 R C 2.017 178.312 176.300 -0.007 0.000 1.131 129 R CA 1.577 57.677 56.100 -0.001 0.000 0.960 129 R CB -0.136 30.157 30.300 -0.012 0.000 0.856 129 R HN 0.275 nan 8.270 nan 0.000 0.436 130 E N 0.166 120.355 120.200 -0.018 0.000 2.051 130 E HA -0.181 4.170 4.350 0.001 0.000 0.192 130 E C 2.126 178.672 176.600 -0.089 0.000 0.991 130 E CA 1.537 57.899 56.400 -0.064 0.000 0.799 130 E CB -0.141 29.510 29.700 -0.082 0.000 0.748 130 E HN 0.340 nan 8.360 nan 0.000 0.449 131 I N 1.317 121.851 120.570 -0.061 0.000 2.127 131 I HA -0.293 3.878 4.170 0.001 0.000 0.241 131 I C 1.957 178.198 176.117 0.207 0.000 1.075 131 I CA 1.076 62.432 61.300 0.092 0.000 1.334 131 I CB -0.373 37.676 38.000 0.082 0.000 1.040 131 I HN 0.080 nan 8.210 nan 0.000 0.405 132 N N 0.469 119.231 118.700 0.103 0.000 2.443 132 N HA -0.140 4.601 4.740 0.001 0.000 0.184 132 N C 1.458 176.998 175.510 0.050 0.000 1.037 132 N CA 0.700 53.800 53.050 0.083 0.000 0.896 132 N CB -0.074 38.437 38.487 0.039 0.000 0.959 132 N HN 0.218 nan 8.380 nan 0.000 0.442 133 L N -1.319 119.921 121.223 0.028 0.000 2.071 133 L HA 0.116 4.457 4.340 0.001 0.000 0.201 133 L C 1.426 178.198 176.870 -0.163 0.000 1.076 133 L CA 1.373 56.164 54.840 -0.081 0.000 0.755 133 L CB -0.768 41.228 42.059 -0.104 0.000 0.915 133 L HN 0.153 nan 8.230 nan 0.000 0.445 134 W N -0.931 120.248 121.300 -0.201 0.000 2.425 134 W HA -0.002 4.659 4.660 0.001 0.000 0.277 134 W C 0.252 176.417 176.519 -0.591 0.000 1.231 134 W CA 0.542 57.662 57.345 -0.375 0.000 1.248 134 W CB -0.095 29.069 29.460 -0.493 0.000 1.117 134 W HN -0.063 nan 8.180 nan 0.000 0.568 135 F N -0.849 119.176 119.950 0.126 0.000 2.599 135 F HA 0.387 4.914 4.527 0.000 0.000 0.311 135 F C 0.103 175.920 175.800 0.029 0.000 1.076 135 F CA -1.714 56.333 58.000 0.078 0.000 0.937 135 F CB 1.107 40.158 39.000 0.084 0.000 1.282 135 F HN -0.620 nan 8.300 nan 0.000 0.460 136 K N 0.768 121.291 120.400 0.205 0.000 2.107 136 K HA 0.321 4.641 4.320 0.001 0.000 0.251 136 K C 0.658 177.329 176.600 0.119 0.000 1.012 136 K CA -0.560 55.797 56.287 0.117 0.000 0.920 136 K CB 0.735 33.276 32.500 0.068 0.000 1.033 136 K HN 0.471 nan 8.250 nan 0.000 0.478 137 K N 1.078 121.520 120.400 0.070 0.000 2.147 137 K HA -0.171 4.149 4.320 0.001 0.000 0.205 137 K C 1.265 177.888 176.600 0.039 0.000 1.049 137 K CA 1.496 57.811 56.287 0.047 0.000 0.936 137 K CB 0.087 32.604 32.500 0.029 0.000 0.722 137 K HN 0.511 nan 8.250 nan 0.000 0.446 138 E N 0.848 121.073 120.200 0.042 0.000 2.085 138 E HA -0.216 4.134 4.350 0.001 0.000 0.194 138 E C 1.748 178.373 176.600 0.041 0.000 0.994 138 E CA 1.163 57.584 56.400 0.035 0.000 0.801 138 E CB -0.007 29.712 29.700 0.031 0.000 0.743 138 E HN 0.322 nan 8.360 nan 0.000 0.453 139 E N 0.361 120.603 120.200 0.070 0.000 2.265 139 E HA -0.111 4.240 4.350 0.001 0.000 0.196 139 E C 0.027 176.649 176.600 0.037 0.000 0.996 139 E CA 0.306 56.760 56.400 0.091 0.000 0.832 139 E CB -0.018 29.807 29.700 0.209 0.000 0.756 139 E HN 0.212 nan 8.360 nan 0.000 0.491 140 L N 1.525 122.747 121.223 -0.001 0.000 2.290 140 L HA 0.169 4.510 4.340 0.001 0.000 0.284 140 L C -0.229 176.637 176.870 -0.007 0.000 1.078 140 L CA -0.618 54.189 54.840 -0.055 0.000 0.815 140 L CB 1.142 43.158 42.059 -0.072 0.000 1.162 140 L HN -0.216 nan 8.230 nan 0.000 0.435 141 V N 2.183 122.102 119.914 0.008 0.000 2.481 141 V HA 0.318 4.439 4.120 0.001 0.000 0.286 141 V C -0.349 175.863 176.094 0.197 0.000 1.042 141 V CA -0.680 61.666 62.300 0.078 0.000 0.928 141 V CB 1.603 33.446 31.823 0.032 0.000 0.986 141 V HN 0.777 nan 8.190 nan 0.000 0.462 142 D N 3.898 124.424 120.400 0.209 0.000 2.498 142 D HA 0.527 5.168 4.640 0.001 0.000 0.247 142 D C -0.979 175.533 176.300 0.353 0.000 1.070 142 D CA -0.508 53.643 54.000 0.252 0.000 0.842 142 D CB 2.268 43.113 40.800 0.075 0.000 1.361 142 D HN 0.574 nan 8.370 nan 0.000 0.484 143 W N 0.063 121.360 121.300 -0.004 0.000 3.047 143 W HA 0.570 5.231 4.660 0.001 0.000 0.341 143 W C -0.822 175.710 176.519 0.021 0.000 1.225 143 W CA -1.139 56.211 57.345 0.007 0.000 1.150 143 W CB 0.327 29.792 29.460 0.007 0.000 1.470 143 W HN 0.364 nan 8.180 nan 0.000 0.578 144 E N 1.274 121.499 120.200 0.042 0.000 2.197 144 E HA 0.315 4.665 4.350 0.001 0.000 0.281 144 E C -0.317 176.186 176.600 -0.161 0.000 0.995 144 E CA -0.349 55.972 56.400 -0.131 0.000 0.808 144 E CB 1.549 31.238 29.700 -0.020 0.000 1.093 144 E HN 0.381 nan 8.360 nan 0.000 0.394 145 S N 3.299 118.748 115.700 -0.419 0.000 2.510 145 S HA -0.030 4.440 4.470 0.001 0.000 0.279 145 S C 1.046 175.654 174.600 0.014 0.000 1.284 145 S CA -0.106 57.929 58.200 -0.275 0.000 1.059 145 S CB 0.599 63.599 63.200 -0.333 0.000 0.901 145 S HN 0.747 nan 8.310 nan 0.000 0.491 146 N N 4.438 123.227 118.700 0.148 0.000 2.094 146 N HA -0.217 4.524 4.740 0.001 0.000 0.191 146 N C 1.630 177.231 175.510 0.152 0.000 1.023 146 N CA 2.054 55.194 53.050 0.150 0.000 0.857 146 N CB -0.204 38.390 38.487 0.178 0.000 1.013 146 N HN 0.802 nan 8.380 nan 0.000 0.426 147 Q N -0.826 119.064 119.800 0.151 0.000 2.437 147 Q HA 0.006 4.346 4.340 0.001 0.000 0.210 147 Q C 1.991 178.064 176.000 0.122 0.000 0.972 147 Q CA 0.675 56.580 55.803 0.170 0.000 0.903 147 Q CB -0.141 28.667 28.738 0.118 0.000 0.967 147 Q HN 0.590 nan 8.270 nan 0.000 0.486 148 A N 2.552 125.410 122.820 0.063 0.000 1.896 148 A HA -0.318 4.003 4.320 0.001 0.000 0.220 148 A C 1.944 179.565 177.584 0.060 0.000 1.206 148 A CA 2.270 54.346 52.037 0.065 0.000 0.647 148 A CB -0.598 18.444 19.000 0.069 0.000 0.828 148 A HN 0.461 nan 8.150 nan 0.000 0.455 149 K N -2.385 118.007 120.400 -0.014 0.000 2.360 149 K HA -0.173 4.148 4.320 0.001 0.000 0.201 149 K C 1.258 177.675 176.600 -0.304 0.000 1.046 149 K CA 1.523 57.698 56.287 -0.187 0.000 0.940 149 K CB -0.298 32.006 32.500 -0.327 0.000 0.748 149 K HN 0.756 nan 8.250 nan 0.000 0.465 150 W N -0.015 121.279 121.300 -0.009 0.000 2.998 150 W HA 0.390 5.050 4.660 0.000 0.000 0.336 150 W C 1.438 177.914 176.519 -0.072 0.000 1.112 150 W CA -0.689 56.641 57.345 -0.026 0.000 1.682 150 W CB 0.516 29.961 29.460 -0.024 0.000 1.065 150 W HN -0.103 nan 8.180 nan 0.000 0.570 151 I N -1.217 119.380 120.570 0.046 0.000 3.265 151 I HA 0.005 4.175 4.170 0.001 0.000 0.282 151 I C -0.453 175.494 176.117 -0.284 0.000 1.207 151 I CA 0.682 61.857 61.300 -0.209 0.000 1.449 151 I CB 0.457 38.191 38.000 -0.443 0.000 1.121 151 I HN -0.268 nan 8.210 nan 0.000 0.442 152 Y N 0.471 120.796 120.300 0.043 0.000 2.492 152 Y HA 0.370 4.920 4.550 0.000 0.000 0.346 152 Y C 0.331 176.220 175.900 -0.018 0.000 0.997 152 Y CA -1.558 56.550 58.100 0.013 0.000 1.025 152 Y CB 0.927 39.387 38.460 0.000 0.000 1.263 152 Y HN -0.119 nan 8.280 nan 0.000 0.454 153 E N 0.000 120.301 120.200 0.169 0.000 2.725 153 E HA 0.000 4.350 4.350 0.001 0.000 0.291 153 E CA 0.000 56.440 56.400 0.066 0.000 0.976 153 E CB 0.000 29.731 29.700 0.052 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440