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 2vss_1_C DATA FIRST_RESID 6 DATA SEQUENCE GRWKTVKVEI EDGIAFVILN RPEKRNAMSP TLNREMIDVL ETLEQDPAAG DATA SEQUENCE VLVLTGAGEA WTAGMDLXXX XXXXXXGPEI LQEKIRREAS QWQWKLLRMY DATA SEQUENCE AKPTIAMVNG WCFGGGFSPL VACDLAICAD EATFGLSEIN WGIPPGNLVS DATA SEQUENCE KAMADTVGHR QSLYYIMTGK TFGGQKAAEM GLVNESVPLA QLREVTIELA DATA SEQUENCE RNLLEKNPVV LRAAKHGFKR CRELTWEQNE DYLYAKLDQS RLLDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 174.787 174.900 -0.189 0.000 0.946 6 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 7 R N -0.474 119.826 120.500 -0.334 0.000 2.081 7 R HA 0.047 4.388 4.340 0.001 0.000 0.235 7 R C 0.284 176.104 176.300 -0.799 0.000 1.131 7 R CA 1.126 56.799 56.100 -0.712 0.000 0.960 7 R CB 0.110 29.689 30.300 -1.200 0.000 0.856 7 R HN 0.328 nan 8.270 nan 0.000 0.436 8 W N -1.237 120.040 121.300 -0.039 0.000 2.781 8 W HA 0.324 4.984 4.660 0.000 0.000 0.345 8 W C 0.953 177.442 176.519 -0.051 0.000 1.085 8 W CA -0.531 56.783 57.345 -0.052 0.000 1.198 8 W CB 1.388 30.804 29.460 -0.074 0.000 1.423 8 W HN -0.020 nan 8.180 nan 0.000 0.532 9 K N -0.362 120.136 120.400 0.163 0.000 2.025 9 K HA -0.120 4.201 4.320 0.001 0.000 0.207 9 K C 1.574 178.210 176.600 0.060 0.000 1.049 9 K CA 2.281 58.614 56.287 0.076 0.000 0.933 9 K CB -1.025 nan 32.500 nan 0.000 0.714 9 K HN 0.561 nan 8.250 nan 0.000 0.438 10 T N -3.114 111.471 114.554 0.053 0.000 3.054 10 T HA 0.413 4.764 4.350 0.001 0.000 0.255 10 T C 0.023 174.688 174.700 -0.058 0.000 1.035 10 T CA 0.279 62.367 62.100 -0.020 0.000 0.941 10 T CB 0.194 69.022 68.868 -0.068 0.000 1.026 10 T HN 0.085 nan 8.240 nan 0.000 0.533 11 V N 1.326 121.237 119.914 -0.005 0.000 2.668 11 V HA 0.460 4.580 4.120 0.001 0.000 0.304 11 V C -0.677 175.476 176.094 0.098 0.000 1.071 11 V CA -1.302 60.962 62.300 -0.060 0.000 0.894 11 V CB 2.211 33.862 31.823 -0.285 0.000 1.008 11 V HN 0.168 nan 8.190 nan 0.000 0.425 12 K N 2.633 123.071 120.400 0.065 0.000 2.143 12 K HA 0.786 5.106 4.320 0.001 0.000 0.272 12 K C -1.071 175.606 176.600 0.127 0.000 1.001 12 K CA -0.559 55.801 56.287 0.121 0.000 0.915 12 K CB 2.353 34.896 32.500 0.072 0.000 1.047 12 K HN 0.470 nan 8.250 nan 0.000 0.458 13 V N 2.769 122.801 119.914 0.197 0.000 2.604 13 V HA 0.300 4.420 4.120 0.001 0.000 0.305 13 V C -0.642 175.548 176.094 0.160 0.000 1.043 13 V CA -0.861 61.550 62.300 0.183 0.000 0.888 13 V CB 1.860 33.830 31.823 0.245 0.000 0.995 13 V HN 0.750 nan 8.190 nan 0.000 0.429 14 E N 4.993 125.297 120.200 0.173 0.000 2.246 14 E HA 0.602 4.953 4.350 0.001 0.000 0.266 14 E C -1.455 175.267 176.600 0.204 0.000 0.880 14 E CA -0.639 55.854 56.400 0.156 0.000 0.762 14 E CB 2.931 32.694 29.700 0.105 0.000 1.180 14 E HN 0.527 nan 8.360 nan 0.000 0.416 15 I N 2.805 123.465 120.570 0.149 0.000 2.354 15 I HA 0.166 4.337 4.170 0.001 0.000 0.286 15 I C -0.174 176.018 176.117 0.124 0.000 1.007 15 I CA -0.492 60.893 61.300 0.142 0.000 1.167 15 I CB 0.974 39.037 38.000 0.105 0.000 1.320 15 I HN 0.511 nan 8.210 nan 0.000 0.458 16 E N 5.382 125.676 120.200 0.156 0.000 2.224 16 E HA 0.285 4.636 4.350 0.001 0.000 0.265 16 E C -0.883 175.784 176.600 0.111 0.000 0.878 16 E CA -0.781 55.693 56.400 0.123 0.000 0.759 16 E CB 1.492 31.268 29.700 0.127 0.000 1.164 16 E HN 0.475 nan 8.360 nan 0.000 0.414 17 D N 2.759 123.204 120.400 0.076 0.000 2.733 17 D HA -0.259 4.381 4.640 0.001 0.000 0.232 17 D C 0.946 177.279 176.300 0.055 0.000 1.161 17 D CA 1.948 55.984 54.000 0.059 0.000 0.653 17 D CB -1.141 39.692 40.800 0.055 0.000 1.052 17 D HN 1.098 nan 8.370 nan 0.000 0.424 18 G N -0.985 107.850 108.800 0.058 0.000 2.213 18 G HA2 -0.317 3.644 3.960 0.001 0.000 0.236 18 G HA3 -0.317 3.644 3.960 0.001 0.000 0.236 18 G C 0.339 175.267 174.900 0.045 0.000 0.991 18 G CA 0.057 45.186 45.100 0.048 0.000 0.629 18 G HN 0.464 nan 8.290 nan 0.000 0.517 19 I N 2.110 122.715 120.570 0.059 0.000 2.301 19 I HA 0.556 4.727 4.170 0.001 0.000 0.292 19 I C 0.865 177.014 176.117 0.054 0.000 1.046 19 I CA -0.004 61.304 61.300 0.014 0.000 1.282 19 I CB 1.630 39.630 38.000 0.000 0.000 1.409 19 I HN 0.268 nan 8.210 nan 0.000 0.484 20 A N 7.651 130.468 122.820 -0.004 0.000 2.650 20 A HA 0.436 4.756 4.320 0.001 0.000 0.320 20 A C -0.343 177.220 177.584 -0.036 0.000 1.466 20 A CA -0.372 51.691 52.037 0.044 0.000 1.099 20 A CB -0.646 18.390 19.000 0.059 0.000 1.136 20 A HN 0.539 nan 8.150 nan 0.000 0.532 21 F N 2.196 122.170 119.950 0.040 0.000 2.506 21 F HA 0.168 4.696 4.527 0.001 0.000 0.369 21 F C 0.546 176.356 175.800 0.016 0.000 1.114 21 F CA 0.675 58.696 58.000 0.034 0.000 1.121 21 F CB 0.669 39.690 39.000 0.035 0.000 1.104 21 F HN 0.259 nan 8.300 nan 0.000 0.564 22 V N 6.714 126.677 119.914 0.083 0.000 2.348 22 V HA 0.262 4.383 4.120 0.001 0.000 0.270 22 V C 0.172 176.271 176.094 0.008 0.000 1.037 22 V CA -0.526 61.776 62.300 0.003 0.000 0.872 22 V CB 0.750 32.510 31.823 -0.105 0.000 1.002 22 V HN 0.426 nan 8.190 nan 0.000 0.464 23 I N 5.976 126.548 120.570 0.004 0.000 2.354 23 I HA 0.351 4.522 4.170 0.001 0.000 0.286 23 I C -0.015 176.053 176.117 -0.082 0.000 1.007 23 I CA -0.357 60.943 61.300 0.001 0.000 1.167 23 I CB 1.393 39.420 38.000 0.044 0.000 1.320 23 I HN 0.359 nan 8.210 nan 0.000 0.458 24 L N 6.361 127.495 121.223 -0.148 0.000 2.499 24 L HA 0.103 4.443 4.340 0.001 0.000 0.273 24 L C 0.787 177.594 176.870 -0.105 0.000 1.195 24 L CA 0.295 55.021 54.840 -0.191 0.000 0.882 24 L CB 0.069 41.971 42.059 -0.261 0.000 1.133 24 L HN 0.689 nan 8.230 nan 0.000 0.483 25 N N 3.932 122.578 118.700 -0.089 0.000 2.679 25 N HA 0.178 4.919 4.740 0.001 0.000 0.302 25 N C -0.402 175.087 175.510 -0.035 0.000 1.941 25 N CA -0.234 52.792 53.050 -0.041 0.000 0.875 25 N CB 0.495 38.974 38.487 -0.014 0.000 1.278 25 N HN 0.586 nan 8.380 nan 0.000 0.490 26 R N 0.932 121.408 120.500 -0.039 0.000 3.026 26 R HA 0.256 4.596 4.340 0.001 0.000 0.317 26 R C -1.750 174.545 176.300 -0.009 0.000 1.278 26 R CA -1.432 54.654 56.100 -0.025 0.000 1.407 26 R CB 0.999 31.279 30.300 -0.033 0.000 1.368 26 R HN 0.197 nan 8.270 nan 0.000 0.612 27 P HA -0.219 nan 4.420 nan 0.000 0.216 27 P C 1.070 178.382 177.300 0.019 0.000 1.153 27 P CA 1.173 64.284 63.100 0.019 0.000 0.858 27 P CB 0.382 32.093 31.700 0.019 0.000 0.789 28 E N 0.146 120.350 120.200 0.008 0.000 2.273 28 E HA -0.177 4.173 4.350 0.001 0.000 0.198 28 E C 1.634 178.229 176.600 -0.008 0.000 1.002 28 E CA 1.830 58.231 56.400 0.001 0.000 0.828 28 E CB -0.809 28.889 29.700 -0.003 0.000 0.747 28 E HN 0.177 nan 8.360 nan 0.000 0.491 29 K N -0.019 120.376 120.400 -0.009 0.000 2.478 29 K HA 0.307 4.628 4.320 0.001 0.000 0.205 29 K C 0.298 176.888 176.600 -0.016 0.000 1.033 29 K CA 0.228 56.503 56.287 -0.020 0.000 1.091 29 K CB -0.394 32.094 32.500 -0.019 0.000 0.844 29 K HN 0.180 nan 8.250 nan 0.000 0.507 30 R N 1.192 121.696 120.500 0.007 0.000 3.422 30 R HA -0.168 4.172 4.340 0.001 0.000 0.267 30 R C -0.714 175.617 176.300 0.052 0.000 1.074 30 R CA 0.510 56.637 56.100 0.044 0.000 0.718 30 R CB -2.357 27.931 30.300 -0.019 0.000 1.157 30 R HN 0.716 nan 8.270 nan 0.000 0.440 31 N N -2.477 116.234 118.700 0.020 0.000 2.696 31 N HA -0.226 4.514 4.740 0.001 0.000 0.249 31 N C 0.117 175.623 175.510 -0.006 0.000 1.090 31 N CA 1.435 54.475 53.050 -0.016 0.000 0.716 31 N CB -0.801 37.654 38.487 -0.053 0.000 1.020 31 N HN 0.623 nan 8.380 nan 0.000 0.548 32 A N 0.245 123.069 122.820 0.007 0.000 2.498 32 A HA 0.327 4.648 4.320 0.001 0.000 0.239 32 A C 0.990 178.588 177.584 0.023 0.000 1.068 32 A CA 0.057 52.108 52.037 0.023 0.000 0.766 32 A CB 0.239 19.243 19.000 0.006 0.000 1.003 32 A HN 0.312 nan 8.150 nan 0.000 0.497 33 M N 3.596 123.233 119.600 0.063 0.000 2.135 33 M HA 0.195 4.676 4.480 0.001 0.000 0.345 33 M C 0.561 176.905 176.300 0.074 0.000 1.340 33 M CA 0.026 55.380 55.300 0.090 0.000 1.162 33 M CB 0.293 33.019 32.600 0.211 0.000 1.570 33 M HN 0.799 nan 8.290 nan 0.000 0.454 34 S N 2.959 118.679 115.700 0.034 0.000 2.672 34 S HA 0.494 4.965 4.470 0.001 0.000 0.276 34 S C -2.072 172.550 174.600 0.037 0.000 1.207 34 S CA -1.378 56.838 58.200 0.027 0.000 1.002 34 S CB 0.875 64.077 63.200 0.003 0.000 0.998 34 S HN 0.358 nan 8.310 nan 0.000 0.542 35 P HA -0.109 nan 4.420 nan 0.000 0.217 35 P C 1.354 178.661 177.300 0.012 0.000 1.151 35 P CA 1.582 64.704 63.100 0.035 0.000 0.849 35 P CB -0.357 31.360 31.700 0.028 0.000 0.787 36 T N -0.409 114.143 114.554 -0.004 0.000 2.737 36 T HA -0.118 4.232 4.350 0.001 0.000 0.265 36 T C 1.754 176.415 174.700 -0.064 0.000 1.038 36 T CA 0.917 63.006 62.100 -0.019 0.000 1.144 36 T CB -0.935 67.927 68.868 -0.010 0.000 0.866 36 T HN 0.075 nan 8.240 nan 0.000 0.434 37 L N 1.312 122.480 121.223 -0.092 0.000 2.017 37 L HA -0.153 4.188 4.340 0.001 0.000 0.208 37 L C 2.299 178.968 176.870 -0.335 0.000 1.073 37 L CA 1.422 56.136 54.840 -0.209 0.000 0.745 37 L CB -0.448 41.495 42.059 -0.193 0.000 0.894 37 L HN 0.132 nan 8.230 nan 0.000 0.432 38 N N 0.497 119.104 118.700 -0.156 0.000 2.037 38 N HA -0.257 4.483 4.740 0.001 0.000 0.196 38 N C 1.863 177.310 175.510 -0.105 0.000 1.034 38 N CA 1.960 54.987 53.050 -0.039 0.000 0.861 38 N CB -0.446 38.174 38.487 0.222 0.000 1.039 38 N HN 0.396 nan 8.380 nan 0.000 0.427 39 R N 0.866 121.329 120.500 -0.061 0.000 2.096 39 R HA -0.040 4.300 4.340 0.001 0.000 0.235 39 R C 2.024 178.259 176.300 -0.109 0.000 1.127 39 R CA 1.079 57.152 56.100 -0.044 0.000 0.968 39 R CB -0.157 30.138 30.300 -0.008 0.000 0.861 39 R HN 0.482 nan 8.270 nan 0.000 0.440 40 E N -0.099 119.989 120.200 -0.187 0.000 2.107 40 E HA -0.097 4.253 4.350 0.001 0.000 0.191 40 E C 1.996 178.255 176.600 -0.568 0.000 0.982 40 E CA 0.664 56.887 56.400 -0.294 0.000 0.809 40 E CB 0.064 29.629 29.700 -0.226 0.000 0.756 40 E HN 0.143 nan 8.360 nan 0.000 0.459 41 M N 0.462 119.672 119.600 -0.650 0.000 2.213 41 M HA -0.124 4.357 4.480 0.001 0.000 0.263 41 M C 2.143 178.190 176.300 -0.421 0.000 1.062 41 M CA 1.251 56.070 55.300 -0.801 0.000 1.105 41 M CB -0.555 31.090 32.600 -1.591 0.000 1.385 41 M HN 0.154 nan 8.290 nan 0.000 0.417 42 I N -0.368 120.070 120.570 -0.221 0.000 2.202 42 I HA -0.297 3.873 4.170 0.001 0.000 0.242 42 I C 2.098 178.168 176.117 -0.078 0.000 1.091 42 I CA 1.392 62.664 61.300 -0.046 0.000 1.368 42 I CB -0.497 37.511 38.000 0.014 0.000 1.058 42 I HN 0.214 nan 8.210 nan 0.000 0.410 43 D N 0.661 120.992 120.400 -0.115 0.000 2.116 43 D HA -0.168 4.473 4.640 0.001 0.000 0.193 43 D C 2.184 178.418 176.300 -0.109 0.000 0.998 43 D CA 1.366 55.354 54.000 -0.021 0.000 0.836 43 D CB 0.029 40.920 40.800 0.152 0.000 0.951 43 D HN 0.055 nan 8.370 nan 0.000 0.449 44 V N 0.564 120.160 119.914 -0.529 0.000 2.231 44 V HA -0.280 3.841 4.120 0.001 0.000 0.248 44 V C 2.724 178.695 176.094 -0.205 0.000 1.054 44 V CA 1.650 63.561 62.300 -0.649 0.000 1.015 44 V CB -0.694 30.562 31.823 -0.945 0.000 0.638 44 V HN 0.329 nan 8.190 nan 0.000 0.444 45 L N -0.513 120.618 121.223 -0.153 0.000 2.043 45 L HA -0.261 4.080 4.340 0.001 0.000 0.212 45 L C 2.615 179.627 176.870 0.236 0.000 1.075 45 L CA 1.957 56.814 54.840 0.028 0.000 0.752 45 L CB -0.662 41.408 42.059 0.019 0.000 0.891 45 L HN 0.435 nan 8.230 nan 0.000 0.432 46 E N -0.699 119.583 120.200 0.136 0.000 2.072 46 E HA -0.157 4.193 4.350 0.001 0.000 0.191 46 E C 2.117 178.797 176.600 0.132 0.000 0.985 46 E CA 1.634 58.114 56.400 0.133 0.000 0.801 46 E CB 0.025 29.780 29.700 0.093 0.000 0.750 46 E HN 0.439 nan 8.360 nan 0.000 0.452 47 T N 1.633 116.276 114.554 0.148 0.000 2.622 47 T HA -0.149 4.201 4.350 0.001 0.000 0.266 47 T C 1.928 176.728 174.700 0.167 0.000 1.047 47 T CA 0.959 63.168 62.100 0.181 0.000 1.159 47 T CB -0.307 68.749 68.868 0.313 0.000 0.863 47 T HN 0.101 nan 8.240 nan 0.000 0.422 48 L N 0.946 122.275 121.223 0.177 0.000 2.187 48 L HA -0.125 4.216 4.340 0.001 0.000 0.213 48 L C 2.751 179.732 176.870 0.185 0.000 1.100 48 L CA 1.362 56.310 54.840 0.180 0.000 0.765 48 L CB -0.594 41.566 42.059 0.167 0.000 0.904 48 L HN 0.450 nan 8.230 nan 0.000 0.437 49 E N 0.319 120.636 120.200 0.195 0.000 2.110 49 E HA -0.258 4.092 4.350 0.001 0.000 0.193 49 E C 1.999 178.609 176.600 0.016 0.000 0.988 49 E CA 1.145 57.575 56.400 0.050 0.000 0.804 49 E CB 0.047 29.727 29.700 -0.034 0.000 0.745 49 E HN 0.534 nan 8.360 nan 0.000 0.458 50 Q N 0.141 119.970 119.800 0.048 0.000 2.403 50 Q HA -0.021 4.320 4.340 0.001 0.000 0.203 50 Q C -0.271 175.756 176.000 0.044 0.000 0.932 50 Q CA -0.055 55.770 55.803 0.036 0.000 0.945 50 Q CB 0.388 29.151 28.738 0.043 0.000 1.045 50 Q HN 0.156 nan 8.270 nan 0.000 0.511 51 D N 1.479 121.915 120.400 0.061 0.000 2.374 51 D HA 0.028 4.668 4.640 0.001 0.000 0.240 51 D C -1.547 174.781 176.300 0.047 0.000 1.229 51 D CA -1.973 52.064 54.000 0.062 0.000 0.895 51 D CB 1.290 42.141 40.800 0.086 0.000 1.046 51 D HN 0.056 nan 8.370 nan 0.000 0.498 52 P HA -0.113 nan 4.420 nan 0.000 0.222 52 P C 0.885 178.203 177.300 0.030 0.000 1.147 52 P CA 0.556 63.672 63.100 0.026 0.000 0.790 52 P CB 0.307 32.020 31.700 0.021 0.000 0.780 53 A N -0.031 122.812 122.820 0.038 0.000 2.067 53 A HA 0.279 4.599 4.320 0.001 0.000 0.217 53 A C 1.538 179.152 177.584 0.049 0.000 1.156 53 A CA 0.662 52.724 52.037 0.041 0.000 0.683 53 A CB -0.806 18.220 19.000 0.044 0.000 0.808 53 A HN 0.273 nan 8.150 nan 0.000 0.455 54 A N -0.265 122.589 122.820 0.057 0.000 2.269 54 A HA 0.547 4.868 4.320 0.001 0.000 0.302 54 A C 1.123 178.742 177.584 0.058 0.000 1.266 54 A CA 0.101 52.178 52.037 0.066 0.000 0.894 54 A CB 0.369 19.422 19.000 0.089 0.000 1.147 54 A HN 0.510 nan 8.150 nan 0.000 0.537 55 G N 1.450 110.278 108.800 0.046 0.000 2.724 55 G HA2 0.406 4.366 3.960 0.001 0.000 0.205 55 G HA3 0.406 4.366 3.960 0.001 0.000 0.205 55 G C 0.139 175.063 174.900 0.040 0.000 1.112 55 G CA 0.489 45.610 45.100 0.036 0.000 0.793 55 G HN 0.680 nan 8.290 nan 0.000 0.526 56 V N 0.440 120.371 119.914 0.028 0.000 2.925 56 V HA 0.568 4.688 4.120 0.001 0.000 0.311 56 V C -1.347 174.740 176.094 -0.013 0.000 1.104 56 V CA -0.739 61.569 62.300 0.014 0.000 0.954 56 V CB 2.390 34.196 31.823 -0.028 0.000 1.022 56 V HN 0.067 nan 8.190 nan 0.000 0.427 57 L N 3.351 124.567 121.223 -0.011 0.000 2.333 57 L HA 0.644 4.985 4.340 0.001 0.000 0.280 57 L C -0.464 176.335 176.870 -0.119 0.000 1.004 57 L CA -0.187 54.613 54.840 -0.066 0.000 0.820 57 L CB 1.971 43.997 42.059 -0.055 0.000 1.247 57 L HN 0.430 nan 8.230 nan 0.000 0.416 58 V N 4.684 124.461 119.914 -0.229 0.000 2.347 58 V HA 0.384 4.504 4.120 0.001 0.000 0.280 58 V C -0.454 175.608 176.094 -0.054 0.000 1.021 58 V CA -0.631 61.531 62.300 -0.229 0.000 0.847 58 V CB 1.641 33.096 31.823 -0.613 0.000 0.990 58 V HN 0.451 nan 8.190 nan 0.000 0.444 59 L N 5.666 126.945 121.223 0.094 0.000 2.262 59 L HA 0.740 5.080 4.340 0.001 0.000 0.288 59 L C -0.031 177.087 176.870 0.414 0.000 1.035 59 L CA 0.913 55.864 54.840 0.185 0.000 0.820 59 L CB 1.165 43.359 42.059 0.225 0.000 1.204 59 L HN 0.764 nan 8.230 nan 0.000 0.424 60 T N 2.636 117.340 114.554 0.249 0.000 2.864 60 T HA 0.852 5.202 4.350 0.001 0.000 0.289 60 T C -0.235 174.449 174.700 -0.027 0.000 1.082 60 T CA -0.119 62.166 62.100 0.308 0.000 1.009 60 T CB 1.382 70.463 68.868 0.355 0.000 1.234 60 T HN 0.774 nan 8.240 nan 0.000 0.526 61 G N 0.249 109.063 108.800 0.024 0.000 2.461 61 G HA2 0.686 4.647 3.960 0.001 0.000 0.329 61 G HA3 0.686 4.647 3.960 0.001 0.000 0.329 61 G C -0.781 174.139 174.900 0.034 0.000 1.170 61 G CA -0.411 44.658 45.100 -0.051 0.000 0.935 61 G HN 0.924 nan 8.290 nan 0.000 0.492 62 A N -0.544 122.284 122.820 0.014 0.000 2.312 62 A HA 0.829 5.150 4.320 0.001 0.000 0.328 62 A C 1.200 178.810 177.584 0.044 0.000 1.158 62 A CA 0.735 52.788 52.037 0.026 0.000 0.821 62 A CB 0.474 19.479 19.000 0.009 0.000 1.170 62 A HN 2.539 nan 8.150 nan 0.000 0.490 63 G N 1.593 110.418 108.800 0.041 0.000 2.660 63 G HA2 -0.410 3.551 3.960 0.001 0.000 0.321 63 G HA3 -0.410 3.551 3.960 0.001 0.000 0.321 63 G C 0.830 175.772 174.900 0.069 0.000 1.246 63 G CA 1.440 46.572 45.100 0.052 0.000 1.000 63 G HN 1.448 nan 8.290 nan 0.000 0.550 64 E N 0.247 120.513 120.200 0.109 0.000 2.290 64 E HA 0.579 4.929 4.350 0.001 0.000 0.197 64 E C 1.472 178.158 176.600 0.142 0.000 0.948 64 E CA 0.611 57.075 56.400 0.107 0.000 0.895 64 E CB 0.113 29.904 29.700 0.152 0.000 0.865 64 E HN 1.186 nan 8.360 nan 0.000 0.486 65 A N 0.725 123.732 122.820 0.313 0.000 2.322 65 A HA 0.229 4.549 4.320 0.001 0.000 0.269 65 A C -0.048 177.690 177.584 0.257 0.000 1.094 65 A CA -0.446 51.831 52.037 0.400 0.000 0.807 65 A CB 0.237 19.493 19.000 0.426 0.000 1.047 65 A HN 0.543 nan 8.150 nan 0.000 0.487 66 W N 1.654 123.002 121.300 0.079 0.000 2.519 66 W HA 0.219 4.879 4.660 0.000 0.000 0.313 66 W C 0.736 177.312 176.519 0.095 0.000 1.156 66 W CA 1.899 59.269 57.345 0.042 0.000 1.394 66 W CB 0.052 29.493 29.460 -0.031 0.000 1.154 66 W HN 0.705 nan 8.180 nan 0.000 0.498 67 T N -1.337 113.354 114.554 0.227 0.000 3.087 67 T HA 0.445 4.795 4.350 0.001 0.000 0.351 67 T C -0.119 174.759 174.700 0.297 0.000 1.520 67 T CA -0.118 62.061 62.100 0.132 0.000 1.111 67 T CB 0.860 69.707 68.868 -0.034 0.000 1.353 67 T HN 0.127 nan 8.240 nan 0.000 0.481 68 A N 2.242 125.198 122.820 0.226 0.000 2.251 68 A HA 0.670 4.990 4.320 0.001 0.000 0.209 68 A C 1.499 179.211 177.584 0.213 0.000 1.187 68 A CA 1.309 53.488 52.037 0.238 0.000 0.823 68 A CB -1.108 17.909 19.000 0.027 0.000 0.846 68 A HN 2.057 nan 8.150 nan 0.000 0.486 69 G N -0.268 108.658 108.800 0.210 0.000 2.501 69 G HA2 -0.068 3.892 3.960 0.001 0.000 0.213 69 G HA3 -0.068 3.892 3.960 0.001 0.000 0.213 69 G C 0.130 175.108 174.900 0.132 0.000 1.158 69 G CA -0.142 45.078 45.100 0.200 0.000 1.079 69 G HN 1.326 nan 8.290 nan 0.000 0.586 70 M N 0.980 120.644 119.600 0.106 0.000 2.235 70 M HA 0.658 5.139 4.480 0.001 0.000 0.351 70 M C -0.451 175.879 176.300 0.049 0.000 1.178 70 M CA -0.312 55.038 55.300 0.083 0.000 1.143 70 M CB 1.517 34.161 32.600 0.074 0.000 1.530 70 M HN 0.470 nan 8.290 nan 0.000 0.461 71 D N 4.099 124.524 120.400 0.042 0.000 2.316 71 D HA 0.519 5.160 4.640 0.001 0.000 0.245 71 D C -0.730 175.577 176.300 0.013 0.000 1.171 71 D CA 0.065 54.075 54.000 0.017 0.000 0.856 71 D CB 1.214 42.022 40.800 0.013 0.000 1.090 71 D HN 0.693 nan 8.370 nan 0.000 0.476 83 P HA 0.257 nan 4.420 nan 0.000 0.275 83 P C 0.891 178.195 177.300 0.008 0.000 1.270 83 P CA -0.455 62.649 63.100 0.006 0.000 0.791 83 P CB 1.214 32.918 31.700 0.006 0.000 1.089 84 E N 0.298 120.502 120.200 0.007 0.000 2.086 84 E HA -0.218 4.132 4.350 0.001 0.000 0.200 84 E C 1.663 178.269 176.600 0.010 0.000 1.012 84 E CA 1.398 57.803 56.400 0.009 0.000 0.812 84 E CB -0.289 29.416 29.700 0.008 0.000 0.743 84 E HN 0.544 nan 8.360 nan 0.000 0.453 85 I N 0.814 121.390 120.570 0.010 0.000 2.756 85 I HA -0.229 3.941 4.170 0.001 0.000 0.262 85 I C 2.315 178.439 176.117 0.012 0.000 1.225 85 I CA 0.291 61.597 61.300 0.011 0.000 1.472 85 I CB -0.007 37.999 38.000 0.010 0.000 1.094 85 I HN 0.144 nan 8.210 nan 0.000 0.454 86 L N 0.465 121.694 121.223 0.011 0.000 2.141 86 L HA -0.232 4.109 4.340 0.001 0.000 0.209 86 L C 2.335 179.214 176.870 0.015 0.000 1.094 86 L CA 1.809 56.657 54.840 0.012 0.000 0.763 86 L CB -1.000 41.065 42.059 0.011 0.000 0.908 86 L HN 0.380 nan 8.230 nan 0.000 0.437 87 Q N -0.566 119.243 119.800 0.015 0.000 2.061 87 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 87 Q C 1.856 177.868 176.000 0.021 0.000 0.984 87 Q CA 1.925 57.739 55.803 0.018 0.000 0.846 87 Q CB -0.027 28.721 28.738 0.017 0.000 0.902 87 Q HN 0.555 nan 8.270 nan 0.000 0.421 88 E N 0.990 121.202 120.200 0.019 0.000 2.086 88 E HA -0.255 4.095 4.350 0.001 0.000 0.205 88 E C 1.822 178.432 176.600 0.017 0.000 1.027 88 E CA 1.555 57.966 56.400 0.019 0.000 0.830 88 E CB -0.363 29.347 29.700 0.016 0.000 0.751 88 E HN 0.373 nan 8.360 nan 0.000 0.456 89 K N 0.329 120.738 120.400 0.015 0.000 2.063 89 K HA -0.120 4.200 4.320 0.001 0.000 0.208 89 K C 2.306 178.917 176.600 0.018 0.000 1.048 89 K CA 1.188 57.483 56.287 0.014 0.000 0.928 89 K CB -0.155 32.353 32.500 0.013 0.000 0.713 89 K HN 0.038 nan 8.250 nan 0.000 0.442 90 I N 0.385 120.969 120.570 0.023 0.000 2.286 90 I HA -0.210 3.960 4.170 0.001 0.000 0.245 90 I C 2.383 178.521 176.117 0.035 0.000 1.104 90 I CA 0.971 62.289 61.300 0.031 0.000 1.397 90 I CB -0.148 37.870 38.000 0.030 0.000 1.072 90 I HN 0.088 nan 8.210 nan 0.000 0.417 91 R N 0.344 120.864 120.500 0.033 0.000 2.083 91 R HA -0.188 4.152 4.340 0.001 0.000 0.237 91 R C 2.470 178.783 176.300 0.021 0.000 1.137 91 R CA 1.473 57.596 56.100 0.038 0.000 0.951 91 R CB -0.461 29.865 30.300 0.044 0.000 0.851 91 R HN 0.300 nan 8.270 nan 0.000 0.434 92 R N 1.413 121.917 120.500 0.006 0.000 2.081 92 R HA -0.180 4.160 4.340 0.001 0.000 0.235 92 R C 1.695 177.964 176.300 -0.051 0.000 1.131 92 R CA 1.856 57.938 56.100 -0.030 0.000 0.960 92 R CB -0.019 30.268 30.300 -0.022 0.000 0.856 92 R HN 0.341 nan 8.270 nan 0.000 0.436 93 E N 0.022 120.219 120.200 -0.005 0.000 2.072 93 E HA -0.146 4.204 4.350 0.001 0.000 0.191 93 E C 2.031 178.673 176.600 0.070 0.000 0.985 93 E CA 1.025 57.442 56.400 0.028 0.000 0.801 93 E CB -0.153 29.577 29.700 0.050 0.000 0.750 93 E HN 0.446 nan 8.360 nan 0.000 0.452 94 A N 1.201 124.056 122.820 0.059 0.000 1.884 94 A HA -0.280 4.040 4.320 0.001 0.000 0.219 94 A C 2.387 179.830 177.584 -0.235 0.000 1.197 94 A CA 2.158 54.206 52.037 0.019 0.000 0.637 94 A CB -0.792 18.228 19.000 0.034 0.000 0.827 94 A HN 0.155 nan 8.150 nan 0.000 0.450 95 S N -1.097 114.461 115.700 -0.236 0.000 2.368 95 S HA -0.184 4.287 4.470 0.001 0.000 0.225 95 S C 2.150 176.273 174.600 -0.795 0.000 1.030 95 S CA 1.596 59.450 58.200 -0.576 0.000 0.999 95 S CB -0.313 62.622 63.200 -0.442 0.000 0.844 95 S HN 0.687 nan 8.310 nan 0.000 0.459 96 Q N 0.997 120.542 119.800 -0.426 0.000 2.096 96 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 96 Q C 1.893 177.788 176.000 -0.174 0.000 0.982 96 Q CA 2.051 57.675 55.803 -0.300 0.000 0.850 96 Q CB -0.396 28.264 28.738 -0.130 0.000 0.901 96 Q HN 0.858 nan 8.270 nan 0.000 0.422 97 W N -0.307 120.873 121.300 -0.201 0.000 2.539 97 W HA 0.005 4.665 4.660 0.000 0.000 0.281 97 W C 1.293 177.742 176.519 -0.116 0.000 1.220 97 W CA 0.653 57.909 57.345 -0.149 0.000 1.332 97 W CB -0.444 28.933 29.460 -0.139 0.000 1.095 97 W HN 0.186 nan 8.180 nan 0.000 0.571 98 Q N 0.164 119.290 119.800 -1.124 0.000 2.084 98 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 98 Q C 2.023 177.864 176.000 -0.266 0.000 0.978 98 Q CA 2.701 57.868 55.803 -1.060 0.000 0.844 98 Q CB -0.497 27.774 28.738 -0.779 0.000 0.898 98 Q HN 0.683 nan 8.270 nan 0.000 0.426 99 W N -1.608 119.542 121.300 -0.251 0.000 2.804 99 W HA 0.306 4.966 4.660 0.000 0.000 0.205 99 W C 1.036 177.525 176.519 -0.050 0.000 0.994 99 W CA -0.320 56.956 57.345 -0.115 0.000 1.269 99 W CB -0.078 29.323 29.460 -0.099 0.000 0.761 99 W HN -0.139 nan 8.180 nan 0.000 0.745 100 K N 1.689 121.696 120.400 -0.655 0.000 2.025 100 K HA -0.008 4.313 4.320 0.001 0.000 0.207 100 K C 2.062 178.588 176.600 -0.125 0.000 1.049 100 K CA 1.595 57.608 56.287 -0.456 0.000 0.933 100 K CB -0.238 31.878 32.500 -0.641 0.000 0.714 100 K HN 0.172 nan 8.250 nan 0.000 0.438 101 L N 0.474 121.650 121.223 -0.079 0.000 2.209 101 L HA -0.075 4.265 4.340 0.001 0.000 0.207 101 L C 2.351 179.336 176.870 0.192 0.000 1.094 101 L CA 0.178 55.070 54.840 0.086 0.000 0.790 101 L CB -0.211 41.929 42.059 0.135 0.000 0.932 101 L HN 0.091 nan 8.230 nan 0.000 0.447 102 L N 0.034 121.327 121.223 0.116 0.000 2.162 102 L HA -0.049 4.292 4.340 0.001 0.000 0.205 102 L C 2.644 179.623 176.870 0.180 0.000 1.086 102 L CA 1.435 56.350 54.840 0.125 0.000 0.778 102 L CB -0.556 41.535 42.059 0.054 0.000 0.928 102 L HN 0.072 nan 8.230 nan 0.000 0.446 103 R N -0.831 119.775 120.500 0.175 0.000 2.083 103 R HA -0.108 4.232 4.340 0.001 0.000 0.237 103 R C 0.931 177.305 176.300 0.124 0.000 1.137 103 R CA 1.509 57.707 56.100 0.164 0.000 0.951 103 R CB -0.060 30.355 30.300 0.191 0.000 0.851 103 R HN 0.235 nan 8.270 nan 0.000 0.434 104 M N 0.733 120.360 119.600 0.045 0.000 3.007 104 M HA 0.085 4.565 4.480 0.001 0.000 0.288 104 M C -0.923 175.417 176.300 0.067 0.000 1.246 104 M CA -0.575 54.589 55.300 -0.226 0.000 1.040 104 M CB -0.391 31.951 32.600 -0.430 0.000 1.254 104 M HN 0.071 nan 8.290 nan 0.000 0.517 105 Y N 0.645 121.035 120.300 0.151 0.000 2.702 105 Y HA 0.058 4.609 4.550 0.001 0.000 0.336 105 Y C 1.576 177.655 175.900 0.299 0.000 1.235 105 Y CA 0.428 58.639 58.100 0.185 0.000 1.492 105 Y CB 0.989 39.529 38.460 0.133 0.000 1.308 105 Y HN 0.527 nan 8.280 nan 0.000 0.589 106 A N 5.124 127.761 122.820 -0.305 0.000 2.032 106 A HA -0.134 4.186 4.320 0.001 0.000 0.221 106 A C 0.649 178.132 177.584 -0.168 0.000 1.165 106 A CA 1.430 53.324 52.037 -0.238 0.000 0.645 106 A CB -0.268 18.522 19.000 -0.350 0.000 0.807 106 A HN 0.707 nan 8.150 nan 0.000 0.453 107 K N -0.427 119.907 120.400 -0.109 0.000 2.318 107 K HA 0.426 4.747 4.320 0.001 0.000 0.249 107 K C -2.945 173.794 176.600 0.232 0.000 0.942 107 K CA -2.579 53.761 56.287 0.087 0.000 0.808 107 K CB 2.016 34.611 32.500 0.158 0.000 1.189 107 K HN -0.013 nan 8.250 nan 0.000 0.428 108 P HA -0.005 nan 4.420 nan 0.000 0.271 108 P C -0.860 176.510 177.300 0.117 0.000 1.218 108 P CA -0.129 63.036 63.100 0.109 0.000 0.780 108 P CB 0.716 32.444 31.700 0.046 0.000 0.901 109 T N -0.177 114.434 114.554 0.095 0.000 2.916 109 T HA 0.736 5.086 4.350 0.001 0.000 0.298 109 T C -0.530 174.192 174.700 0.037 0.000 1.031 109 T CA -0.735 61.403 62.100 0.064 0.000 0.993 109 T CB 0.664 69.577 68.868 0.075 0.000 1.045 109 T HN 0.238 nan 8.240 nan 0.000 0.454 110 I N 2.103 122.682 120.570 0.016 0.000 2.478 110 I HA 0.586 4.756 4.170 0.001 0.000 0.287 110 I C 0.245 176.391 176.117 0.048 0.000 1.042 110 I CA -1.413 59.891 61.300 0.006 0.000 1.067 110 I CB 1.935 39.916 38.000 -0.032 0.000 1.233 110 I HN 0.939 nan 8.210 nan 0.000 0.431 111 A N 7.398 130.249 122.820 0.053 0.000 2.395 111 A HA 0.469 4.789 4.320 0.001 0.000 0.286 111 A C -0.100 177.468 177.584 -0.027 0.000 1.193 111 A CA -0.195 51.894 52.037 0.087 0.000 0.852 111 A CB 0.247 19.182 19.000 -0.108 0.000 1.118 111 A HN 0.847 nan 8.150 nan 0.000 0.524 112 M N 5.056 124.719 119.600 0.104 0.000 2.289 112 M HA 0.348 4.828 4.480 0.001 0.000 0.354 112 M C -1.309 174.977 176.300 -0.025 0.000 1.210 112 M CA -0.350 54.977 55.300 0.045 0.000 1.174 112 M CB 0.133 32.819 32.600 0.143 0.000 1.297 112 M HN 0.316 nan 8.290 nan 0.000 0.423 113 V N 6.602 126.310 119.914 -0.343 0.000 2.338 113 V HA 0.076 4.197 4.120 0.001 0.000 0.255 113 V C 1.143 177.110 176.094 -0.210 0.000 1.082 113 V CA -0.417 61.504 62.300 -0.632 0.000 0.951 113 V CB -0.383 30.999 31.823 -0.736 0.000 1.102 113 V HN 0.887 nan 8.190 nan 0.000 0.489 114 N N 3.784 122.492 118.700 0.014 0.000 2.416 114 N HA 0.074 4.814 4.740 0.001 0.000 0.177 114 N C 0.714 176.161 175.510 -0.105 0.000 1.036 114 N CA 1.054 54.104 53.050 -0.001 0.000 0.901 114 N CB 1.062 39.598 38.487 0.083 0.000 0.976 114 N HN 0.617 nan 8.380 nan 0.000 0.444 115 G N -0.497 108.221 108.800 -0.136 0.000 2.791 115 G HA2 0.286 4.247 3.960 0.001 0.000 0.158 115 G HA3 0.286 4.247 3.960 0.001 0.000 0.158 115 G C -1.712 172.990 174.900 -0.330 0.000 1.193 115 G CA -0.973 43.916 45.100 -0.352 0.000 1.032 115 G HN 0.176 nan 8.290 nan 0.000 0.557 116 W N -0.030 121.230 121.300 -0.067 0.000 2.513 116 W HA 0.379 5.039 4.660 0.001 0.000 0.339 116 W C 0.392 176.885 176.519 -0.043 0.000 1.257 116 W CA -0.055 57.266 57.345 -0.040 0.000 1.280 116 W CB 0.236 29.811 29.460 0.191 0.000 1.214 116 W HN 0.385 nan 8.180 nan 0.000 0.567 117 C N 7.115 126.349 119.300 -0.110 0.000 2.978 117 C HA 0.515 4.976 4.460 0.001 0.000 0.274 117 C C -0.662 174.330 174.990 0.003 0.000 1.087 117 C CA -1.305 57.692 59.018 -0.035 0.000 1.453 117 C CB -1.616 25.874 27.740 -0.417 0.000 1.838 117 C HN 0.521 nan 8.230 nan 0.000 0.470 118 F N 2.922 123.071 119.950 0.332 0.000 2.541 118 F HA 0.767 5.295 4.527 0.001 0.000 0.331 118 F C 1.341 177.361 175.800 0.368 0.000 1.057 118 F CA 1.093 59.301 58.000 0.348 0.000 0.975 118 F CB 1.303 40.399 39.000 0.160 0.000 1.246 118 F HN 0.818 nan 8.300 nan 0.000 0.484 119 G N 1.314 110.362 108.800 0.414 0.000 2.685 119 G HA2 -0.329 3.632 3.960 0.001 0.000 0.329 119 G HA3 -0.329 3.632 3.960 0.001 0.000 0.329 119 G C 1.322 176.402 174.900 0.301 0.000 1.271 119 G CA 0.430 45.660 45.100 0.216 0.000 1.003 119 G HN 1.332 nan 8.290 nan 0.000 0.549 120 G N 0.649 109.594 108.800 0.242 0.000 2.559 120 G HA2 0.301 4.261 3.960 0.001 0.000 0.216 120 G HA3 0.301 4.261 3.960 0.001 0.000 0.216 120 G C 1.679 176.740 174.900 0.270 0.000 1.126 120 G CA 1.438 46.664 45.100 0.210 0.000 0.778 120 G HN 1.665 nan 8.290 nan 0.000 0.543 121 G N 0.361 109.382 108.800 0.369 0.000 2.498 121 G HA2 -0.108 3.852 3.960 0.001 0.000 0.219 121 G HA3 -0.108 3.852 3.960 0.001 0.000 0.219 121 G C 1.410 176.608 174.900 0.498 0.000 1.119 121 G CA 0.152 45.510 45.100 0.430 0.000 0.766 121 G HN 0.432 nan 8.290 nan 0.000 0.552 122 F N 1.757 121.850 119.950 0.238 0.000 2.161 122 F HA -0.156 4.372 4.527 0.001 0.000 0.300 122 F C 3.016 178.896 175.800 0.132 0.000 1.089 122 F CA 1.251 59.359 58.000 0.180 0.000 1.282 122 F CB 0.082 39.162 39.000 0.133 0.000 1.010 122 F HN 0.115 nan 8.300 nan 0.000 0.485 123 S N 0.471 116.325 115.700 0.257 0.000 2.345 123 S HA -0.106 4.364 4.470 0.001 0.000 0.220 123 S C -0.527 174.137 174.600 0.106 0.000 1.031 123 S CA 1.283 59.562 58.200 0.132 0.000 0.996 123 S CB -1.613 61.652 63.200 0.109 0.000 0.882 123 S HN 0.266 nan 8.310 nan 0.000 0.445 124 P HA 0.001 nan 4.420 nan 0.000 0.219 124 P C 1.660 179.117 177.300 0.261 0.000 1.150 124 P CA 0.568 63.703 63.100 0.057 0.000 0.814 124 P CB -0.138 31.480 31.700 -0.137 0.000 0.787 125 L N 0.442 121.887 121.223 0.369 0.000 2.010 125 L HA -0.188 4.152 4.340 0.001 0.000 0.219 125 L C 2.235 179.134 176.870 0.048 0.000 1.077 125 L CA 2.221 57.152 54.840 0.151 0.000 0.773 125 L CB -1.282 40.718 42.059 -0.097 0.000 0.892 125 L HN -0.176 nan 8.230 nan 0.000 0.436 126 V N -0.788 119.161 119.914 0.059 0.000 2.878 126 V HA 0.030 4.151 4.120 0.001 0.000 0.250 126 V C 2.631 178.768 176.094 0.070 0.000 1.075 126 V CA 0.918 63.242 62.300 0.041 0.000 1.096 126 V CB -0.703 31.143 31.823 0.038 0.000 0.724 126 V HN 0.574 nan 8.190 nan 0.000 0.467 127 A N -0.857 122.021 122.820 0.097 0.000 1.940 127 A HA -0.218 4.103 4.320 0.001 0.000 0.219 127 A C 1.447 179.102 177.584 0.118 0.000 1.176 127 A CA 1.238 53.346 52.037 0.120 0.000 0.631 127 A CB -0.879 18.204 19.000 0.139 0.000 0.814 127 A HN 0.552 nan 8.150 nan 0.000 0.446 128 C N 1.154 120.522 119.300 0.114 0.000 2.642 128 C HA 0.133 4.593 4.460 0.001 0.000 0.420 128 C C 1.429 176.466 174.990 0.079 0.000 1.349 128 C CA -0.440 58.639 59.018 0.103 0.000 1.821 128 C CB -0.311 27.497 27.740 0.114 0.000 2.637 128 C HN 0.606 nan 8.230 nan 0.000 0.605 129 D N 1.428 121.879 120.400 0.085 0.000 2.108 129 D HA -0.094 4.546 4.640 0.001 0.000 0.190 129 D C 0.583 176.897 176.300 0.024 0.000 0.995 129 D CA 1.517 55.560 54.000 0.071 0.000 0.834 129 D CB -0.056 40.790 40.800 0.077 0.000 0.967 129 D HN 0.519 nan 8.370 nan 0.000 0.446 130 L N -0.686 120.540 121.223 0.005 0.000 2.322 130 L HA 0.663 5.003 4.340 0.001 0.000 0.269 130 L C -0.337 176.509 176.870 -0.040 0.000 1.012 130 L CA -1.028 53.795 54.840 -0.027 0.000 0.815 130 L CB 2.012 44.050 42.059 -0.034 0.000 1.295 130 L HN -0.105 nan 8.230 nan 0.000 0.438 131 A N 2.331 125.109 122.820 -0.070 0.000 2.402 131 A HA 0.733 5.053 4.320 0.001 0.000 0.291 131 A C -1.073 176.451 177.584 -0.101 0.000 1.051 131 A CA -0.408 51.568 52.037 -0.103 0.000 0.716 131 A CB 1.050 19.956 19.000 -0.158 0.000 1.223 131 A HN 0.438 nan 8.150 nan 0.000 0.425 132 I N 2.503 123.019 120.570 -0.090 0.000 2.339 132 I HA 0.399 4.569 4.170 0.001 0.000 0.290 132 I C 0.474 176.537 176.117 -0.091 0.000 0.994 132 I CA -0.465 60.791 61.300 -0.072 0.000 1.191 132 I CB 0.465 38.442 38.000 -0.039 0.000 1.343 132 I HN 0.828 nan 8.210 nan 0.000 0.458 133 C N 3.461 122.717 119.300 -0.073 0.000 2.401 133 C HA 0.926 5.386 4.460 0.001 0.000 0.356 133 C C 0.669 175.635 174.990 -0.041 0.000 1.192 133 C CA -0.805 58.176 59.018 -0.061 0.000 2.028 133 C CB 1.191 28.960 27.740 0.047 0.000 2.344 133 C HN 0.893 nan 8.230 nan 0.000 0.525 134 A N 1.539 124.325 122.820 -0.057 0.000 2.401 134 A HA 0.353 4.673 4.320 0.001 0.000 0.259 134 A C 1.046 178.604 177.584 -0.045 0.000 1.103 134 A CA -0.078 51.928 52.037 -0.053 0.000 0.789 134 A CB 0.148 19.102 19.000 -0.076 0.000 1.035 134 A HN 0.944 nan 8.150 nan 0.000 0.491 135 D N 1.816 122.197 120.400 -0.032 0.000 2.203 135 D HA -0.170 4.470 4.640 0.001 0.000 0.199 135 D C 0.982 177.258 176.300 -0.039 0.000 0.997 135 D CA 1.956 55.945 54.000 -0.018 0.000 0.863 135 D CB -0.003 40.788 40.800 -0.017 0.000 0.928 135 D HN 0.793 nan 8.370 nan 0.000 0.458 136 E N 0.175 120.326 120.200 -0.083 0.000 2.494 136 E HA 0.208 4.558 4.350 0.001 0.000 0.193 136 E C 0.285 176.738 176.600 -0.245 0.000 1.074 136 E CA -0.054 56.265 56.400 -0.135 0.000 0.867 136 E CB 0.229 29.850 29.700 -0.132 0.000 0.924 136 E HN 0.184 nan 8.360 nan 0.000 0.502 137 A N 0.625 123.305 122.820 -0.234 0.000 2.327 137 A HA 0.442 4.763 4.320 0.001 0.000 0.283 137 A C 0.111 177.440 177.584 -0.424 0.000 1.127 137 A CA -0.340 51.444 52.037 -0.421 0.000 0.810 137 A CB 0.680 19.408 19.000 -0.454 0.000 1.066 137 A HN 0.029 nan 8.150 nan 0.000 0.492 138 T N 2.383 116.580 114.554 -0.595 0.000 2.797 138 T HA 0.607 4.957 4.350 0.001 0.000 0.279 138 T C -0.908 173.303 174.700 -0.814 0.000 0.991 138 T CA 0.187 62.027 62.100 -0.433 0.000 0.979 138 T CB 0.237 69.057 68.868 -0.081 0.000 0.943 138 T HN 0.351 nan 8.240 nan 0.000 0.444 139 F N 1.061 120.535 119.950 -0.793 0.000 2.492 139 F HA 0.774 5.301 4.527 0.001 0.000 0.327 139 F C 0.831 175.996 175.800 -1.058 0.000 1.079 139 F CA -0.696 56.707 58.000 -0.995 0.000 0.967 139 F CB 2.230 40.473 39.000 -1.261 0.000 1.169 139 F HN 0.716 nan 8.300 nan 0.000 0.472 140 G N 1.542 110.002 108.800 -0.567 0.000 2.759 140 G HA2 0.542 4.503 3.960 0.001 0.000 0.297 140 G HA3 0.542 4.503 3.960 0.001 0.000 0.297 140 G C -1.771 173.175 174.900 0.078 0.000 1.434 140 G CA -0.804 44.219 45.100 -0.127 0.000 0.980 140 G HN 0.591 nan 8.290 nan 0.000 0.531 141 L N 2.696 123.941 121.223 0.036 0.000 2.657 141 L HA 0.173 4.514 4.340 0.001 0.000 0.239 141 L C 1.848 178.756 176.870 0.062 0.000 1.215 141 L CA -0.463 54.332 54.840 -0.074 0.000 1.161 141 L CB 0.800 42.743 42.059 -0.194 0.000 1.436 141 L HN 0.690 nan 8.230 nan 0.000 0.414 142 S N -1.642 114.156 115.700 0.163 0.000 2.493 142 S HA -0.187 4.283 4.470 0.001 0.000 0.243 142 S C 1.464 176.086 174.600 0.037 0.000 0.991 142 S CA 0.714 58.982 58.200 0.113 0.000 0.957 142 S CB -0.047 63.209 63.200 0.093 0.000 0.756 142 S HN 0.558 nan 8.310 nan 0.000 0.521 143 E N 1.433 121.647 120.200 0.023 0.000 2.086 143 E HA -0.189 4.161 4.350 0.001 0.000 0.205 143 E C 1.776 178.372 176.600 -0.006 0.000 1.027 143 E CA 1.493 57.894 56.400 0.002 0.000 0.830 143 E CB -0.594 29.100 29.700 -0.010 0.000 0.751 143 E HN 0.574 nan 8.360 nan 0.000 0.456 144 I N 1.301 121.867 120.570 -0.008 0.000 2.145 144 I HA -0.352 3.818 4.170 0.001 0.000 0.244 144 I C 1.478 177.588 176.117 -0.011 0.000 1.075 144 I CA 1.703 62.994 61.300 -0.014 0.000 1.332 144 I CB -0.263 37.724 38.000 -0.021 0.000 1.033 144 I HN 0.108 nan 8.210 nan 0.000 0.410 145 N N -0.753 117.944 118.700 -0.005 0.000 2.309 145 N HA -0.170 4.570 4.740 0.001 0.000 0.182 145 N C 1.495 176.995 175.510 -0.017 0.000 1.018 145 N CA 1.540 54.585 53.050 -0.009 0.000 0.876 145 N CB -0.545 37.941 38.487 -0.001 0.000 0.972 145 N HN 0.504 nan 8.380 nan 0.000 0.434 146 W N -0.173 121.115 121.300 -0.019 0.000 3.256 146 W HA 0.351 5.011 4.660 0.001 0.000 0.269 146 W C 1.579 178.088 176.519 -0.017 0.000 1.310 146 W CA -0.211 57.120 57.345 -0.023 0.000 1.673 146 W CB -0.772 28.671 29.460 -0.029 0.000 1.115 146 W HN 0.418 nan 8.180 nan 0.000 0.686 147 G N 1.012 109.803 108.800 -0.015 0.000 2.141 147 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 147 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 147 G C -0.210 174.683 174.900 -0.011 0.000 0.982 147 G CA 0.102 45.194 45.100 -0.013 0.000 0.662 147 G HN 0.833 nan 8.290 nan 0.000 0.527 148 I N -2.305 118.259 120.570 -0.010 0.000 2.689 148 I HA 0.835 5.006 4.170 0.001 0.000 0.299 148 I C -2.338 173.773 176.117 -0.011 0.000 1.059 148 I CA -3.244 58.051 61.300 -0.008 0.000 1.055 148 I CB 2.350 40.348 38.000 -0.003 0.000 1.243 148 I HN -0.094 nan 8.210 nan 0.000 0.425 149 P HA 0.297 nan 4.420 nan 0.000 0.272 149 P C -2.654 174.635 177.300 -0.018 0.000 1.240 149 P CA -1.445 61.644 63.100 -0.018 0.000 0.791 149 P CB -0.535 31.155 31.700 -0.017 0.000 0.978 150 P HA 0.105 nan 4.420 nan 0.000 0.263 150 P C 0.502 177.794 177.300 -0.013 0.000 1.195 150 P CA 0.671 63.754 63.100 -0.028 0.000 0.762 150 P CB -0.009 31.659 31.700 -0.054 0.000 0.799 151 G N 2.219 111.021 108.800 0.005 0.000 2.613 151 G HA2 0.272 4.233 3.960 0.001 0.000 0.303 151 G HA3 0.272 4.233 3.960 0.001 0.000 0.303 151 G C 0.298 175.217 174.900 0.032 0.000 1.312 151 G CA -0.399 44.712 45.100 0.018 0.000 1.036 151 G HN 0.647 nan 8.290 nan 0.000 0.513 152 N N -2.186 116.546 118.700 0.053 0.000 1.129 152 N HA -0.231 4.510 4.740 0.001 0.000 0.117 152 N C 0.635 176.152 175.510 0.012 0.000 0.722 152 N CA 1.516 54.619 53.050 0.088 0.000 0.850 152 N CB -0.810 37.759 38.487 0.136 0.000 1.124 152 N HN 0.247 nan 8.380 nan 0.000 0.607 153 L N 1.744 122.943 121.223 -0.041 0.000 2.872 153 L HA 0.159 4.499 4.340 0.001 0.000 0.245 153 L C 1.868 178.669 176.870 -0.116 0.000 1.211 153 L CA 0.135 54.840 54.840 -0.224 0.000 1.013 153 L CB -0.215 41.446 42.059 -0.664 0.000 1.326 153 L HN 0.312 nan 8.230 nan 0.000 0.525 154 V N -0.243 119.658 119.914 -0.022 0.000 2.324 154 V HA -0.298 3.822 4.120 0.001 0.000 0.250 154 V C 2.494 178.591 176.094 0.005 0.000 1.060 154 V CA 2.108 64.427 62.300 0.031 0.000 1.042 154 V CB -0.291 31.540 31.823 0.014 0.000 0.650 154 V HN 0.464 nan 8.190 nan 0.000 0.450 155 S N -1.073 114.605 115.700 -0.037 0.000 2.387 155 S HA -0.142 4.329 4.470 0.001 0.000 0.226 155 S C 2.032 176.609 174.600 -0.037 0.000 1.026 155 S CA 1.291 59.468 58.200 -0.038 0.000 0.972 155 S CB -0.216 62.956 63.200 -0.047 0.000 0.814 155 S HN 0.454 nan 8.310 nan 0.000 0.477 156 K N 2.502 122.857 120.400 -0.074 0.000 2.057 156 K HA 0.147 4.468 4.320 0.001 0.000 0.206 156 K C 1.939 178.505 176.600 -0.057 0.000 1.050 156 K CA 1.399 57.631 56.287 -0.092 0.000 0.935 156 K CB -0.871 31.523 32.500 -0.177 0.000 0.715 156 K HN 0.212 nan 8.250 nan 0.000 0.439 157 A N 0.679 123.479 122.820 -0.035 0.000 1.908 157 A HA -0.195 4.126 4.320 0.001 0.000 0.218 157 A C 2.149 179.782 177.584 0.083 0.000 1.181 157 A CA 2.005 54.062 52.037 0.032 0.000 0.627 157 A CB -0.495 18.562 19.000 0.094 0.000 0.818 157 A HN 0.289 nan 8.150 nan 0.000 0.445 158 M N -0.568 119.101 119.600 0.115 0.000 2.117 158 M HA -0.121 4.360 4.480 0.001 0.000 0.262 158 M C 2.551 178.886 176.300 0.057 0.000 1.065 158 M CA 1.595 56.967 55.300 0.121 0.000 1.114 158 M CB -1.547 31.118 32.600 0.108 0.000 1.361 158 M HN 0.502 nan 8.290 nan 0.000 0.408 159 A N 0.193 123.029 122.820 0.025 0.000 1.908 159 A HA -0.202 4.118 4.320 0.001 0.000 0.218 159 A C 1.897 179.493 177.584 0.020 0.000 1.181 159 A CA 2.114 54.159 52.037 0.014 0.000 0.627 159 A CB -0.813 18.183 19.000 -0.007 0.000 0.818 159 A HN 0.392 nan 8.150 nan 0.000 0.445 160 D N -1.185 119.223 120.400 0.014 0.000 2.218 160 D HA -0.079 4.561 4.640 0.001 0.000 0.204 160 D C 2.048 178.372 176.300 0.039 0.000 0.976 160 D CA 2.016 56.028 54.000 0.020 0.000 0.853 160 D CB -0.001 40.806 40.800 0.012 0.000 0.939 160 D HN 0.667 nan 8.370 nan 0.000 0.481 161 T N -3.980 110.594 114.554 0.035 0.000 3.010 161 T HA 0.242 4.592 4.350 0.001 0.000 0.252 161 T C 0.559 175.265 174.700 0.010 0.000 0.963 161 T CA -0.320 61.794 62.100 0.023 0.000 0.952 161 T CB 0.496 69.368 68.868 0.006 0.000 1.182 161 T HN -0.181 nan 8.240 nan 0.000 0.495 162 V N 2.174 122.101 119.914 0.022 0.000 2.555 162 V HA 0.760 4.881 4.120 0.001 0.000 0.302 162 V C 1.127 177.238 176.094 0.028 0.000 1.038 162 V CA -0.993 61.314 62.300 0.011 0.000 0.887 162 V CB 1.223 33.059 31.823 0.022 0.000 0.991 162 V HN 0.599 nan 8.190 nan 0.000 0.434 163 G N 0.958 109.773 108.800 0.025 0.000 2.720 163 G HA2 -0.005 3.955 3.960 0.001 0.000 0.237 163 G HA3 -0.005 3.955 3.960 0.001 0.000 0.237 163 G C 0.720 175.668 174.900 0.079 0.000 1.239 163 G CA 0.629 45.760 45.100 0.052 0.000 0.847 163 G HN 1.032 nan 8.290 nan 0.000 0.593 164 H N 0.571 119.642 119.070 0.001 0.000 2.265 164 H HA -0.123 4.433 4.556 0.001 0.000 0.295 164 H C 2.710 178.041 175.328 0.005 0.000 1.084 164 H CA 2.317 58.367 56.048 0.003 0.000 1.261 164 H CB 0.217 29.978 29.762 -0.002 0.000 1.360 164 H HN 0.366 nan 8.280 nan 0.000 0.487 165 R N 0.309 120.889 120.500 0.132 0.000 2.073 165 R HA -0.119 4.221 4.340 0.001 0.000 0.234 165 R C 2.481 178.774 176.300 -0.011 0.000 1.134 165 R CA 1.773 57.905 56.100 0.053 0.000 0.952 165 R CB -0.615 29.716 30.300 0.051 0.000 0.850 165 R HN 0.632 nan 8.270 nan 0.000 0.433 166 Q N -0.077 119.715 119.800 -0.014 0.000 2.119 166 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 166 Q C 2.236 178.285 176.000 0.082 0.000 0.972 166 Q CA 1.468 57.266 55.803 -0.009 0.000 0.847 166 Q CB -0.018 28.730 28.738 0.016 0.000 0.903 166 Q HN 0.207 nan 8.270 nan 0.000 0.433 167 S N 0.934 116.663 115.700 0.048 0.000 2.348 167 S HA -0.116 4.355 4.470 0.001 0.000 0.221 167 S C 1.945 176.551 174.600 0.010 0.000 1.033 167 S CA 0.972 59.204 58.200 0.053 0.000 1.010 167 S CB -0.267 62.928 63.200 -0.009 0.000 0.891 167 S HN 0.254 nan 8.310 nan 0.000 0.442 168 L N -0.190 120.984 121.223 -0.083 0.000 2.012 168 L HA -0.177 4.164 4.340 0.001 0.000 0.210 168 L C 2.276 179.111 176.870 -0.058 0.000 1.073 168 L CA 1.766 56.547 54.840 -0.099 0.000 0.748 168 L CB -0.656 41.303 42.059 -0.167 0.000 0.891 168 L HN 0.348 nan 8.230 nan 0.000 0.431 169 Y N -0.191 120.001 120.300 -0.180 0.000 2.040 169 Y HA -0.403 4.147 4.550 0.001 0.000 0.275 169 Y C 2.521 178.270 175.900 -0.251 0.000 1.171 169 Y CA 2.157 60.094 58.100 -0.272 0.000 1.123 169 Y CB -0.452 37.735 38.460 -0.454 0.000 0.963 169 Y HN 0.045 nan 8.280 nan 0.000 0.493 170 Y N -0.409 119.921 120.300 0.050 0.000 2.352 170 Y HA -0.169 4.381 4.550 0.001 0.000 0.292 170 Y C 2.344 178.225 175.900 -0.032 0.000 1.136 170 Y CA 1.265 59.387 58.100 0.037 0.000 1.227 170 Y CB -0.517 38.058 38.460 0.191 0.000 0.991 170 Y HN 0.191 nan 8.280 nan 0.000 0.545 171 I N -0.963 119.644 120.570 0.061 0.000 2.233 171 I HA -0.314 3.856 4.170 0.001 0.000 0.243 171 I C 2.169 178.254 176.117 -0.053 0.000 1.093 171 I CA 1.488 62.782 61.300 -0.011 0.000 1.380 171 I CB -0.280 37.700 38.000 -0.033 0.000 1.067 171 I HN 0.208 nan 8.210 nan 0.000 0.413 172 M N -0.158 119.381 119.600 -0.101 0.000 2.236 172 M HA -0.118 4.362 4.480 0.001 0.000 0.266 172 M C 2.337 178.552 176.300 -0.142 0.000 1.070 172 M CA 1.981 57.212 55.300 -0.114 0.000 1.137 172 M CB -0.342 32.185 32.600 -0.121 0.000 1.378 172 M HN 0.391 nan 8.290 nan 0.000 0.426 173 T N -3.622 110.792 114.554 -0.234 0.000 3.031 173 T HA 0.231 4.582 4.350 0.001 0.000 0.254 173 T C 1.624 176.276 174.700 -0.080 0.000 1.060 173 T CA 0.842 62.805 62.100 -0.229 0.000 1.135 173 T CB -0.063 68.515 68.868 -0.482 0.000 0.896 173 T HN 0.541 nan 8.240 nan 0.000 0.472 174 G N 2.046 110.838 108.800 -0.014 0.000 2.168 174 G HA2 -0.273 3.688 3.960 0.001 0.000 0.263 174 G HA3 -0.273 3.688 3.960 0.001 0.000 0.263 174 G C 0.063 175.066 174.900 0.172 0.000 0.977 174 G CA 0.356 45.505 45.100 0.083 0.000 0.659 174 G HN 0.708 nan 8.290 nan 0.000 0.533 175 K N 1.058 121.574 120.400 0.193 0.000 2.319 175 K HA 0.420 4.740 4.320 0.001 0.000 0.265 175 K C 1.091 177.964 176.600 0.455 0.000 1.000 175 K CA 0.718 57.187 56.287 0.303 0.000 0.943 175 K CB 0.500 33.184 32.500 0.306 0.000 0.950 175 K HN 0.441 nan 8.250 nan 0.000 0.485 176 T N -0.988 113.783 114.554 0.361 0.000 2.936 176 T HA 0.697 5.048 4.350 0.001 0.000 0.282 176 T C -0.364 174.510 174.700 0.290 0.000 1.003 176 T CA -0.843 61.391 62.100 0.222 0.000 1.005 176 T CB 0.512 69.489 68.868 0.180 0.000 1.097 176 T HN 0.521 nan 8.240 nan 0.000 0.532 177 F N -2.200 117.787 119.950 0.062 0.000 2.654 177 F HA 0.782 5.309 4.527 0.001 0.000 0.308 177 F C -0.112 175.751 175.800 0.105 0.000 1.108 177 F CA -1.382 56.635 58.000 0.028 0.000 0.957 177 F CB 0.804 39.685 39.000 -0.197 0.000 1.309 177 F HN 0.913 nan 8.300 nan 0.000 0.446 178 G N 0.107 109.071 108.800 0.272 0.000 2.528 178 G HA2 0.429 4.389 3.960 0.001 0.000 0.289 178 G HA3 0.429 4.389 3.960 0.001 0.000 0.289 178 G C 0.746 175.802 174.900 0.259 0.000 1.192 178 G CA -0.520 44.692 45.100 0.187 0.000 0.921 178 G HN 1.231 nan 8.290 nan 0.000 0.512 179 G N -0.618 108.317 108.800 0.225 0.000 2.505 179 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 179 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 179 G C 1.638 176.573 174.900 0.058 0.000 1.145 179 G CA 1.098 46.311 45.100 0.189 0.000 0.761 179 G HN 0.472 nan 8.290 nan 0.000 0.571 180 Q N 0.080 119.907 119.800 0.045 0.000 2.084 180 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 180 Q C 2.443 178.441 176.000 -0.003 0.000 0.978 180 Q CA 1.393 57.204 55.803 0.013 0.000 0.844 180 Q CB -0.295 28.452 28.738 0.015 0.000 0.898 180 Q HN 0.511 nan 8.270 nan 0.000 0.426 181 K N -0.076 120.340 120.400 0.027 0.000 2.288 181 K HA 0.039 4.360 4.320 0.001 0.000 0.201 181 K C 1.802 178.328 176.600 -0.123 0.000 1.048 181 K CA 0.744 57.020 56.287 -0.018 0.000 0.956 181 K CB 0.061 32.589 32.500 0.046 0.000 0.746 181 K HN 0.155 nan 8.250 nan 0.000 0.461 182 A N 0.462 123.222 122.820 -0.099 0.000 1.930 182 A HA 0.036 4.356 4.320 0.001 0.000 0.215 182 A C 2.229 179.677 177.584 -0.227 0.000 1.176 182 A CA 1.386 53.264 52.037 -0.266 0.000 0.632 182 A CB -0.533 18.105 19.000 -0.604 0.000 0.819 182 A HN 0.343 nan 8.150 nan 0.000 0.445 183 A N 0.014 122.746 122.820 -0.148 0.000 1.898 183 A HA -0.158 4.162 4.320 0.001 0.000 0.216 183 A C 2.044 179.568 177.584 -0.099 0.000 1.181 183 A CA 1.698 53.667 52.037 -0.113 0.000 0.620 183 A CB -0.542 18.413 19.000 -0.075 0.000 0.819 183 A HN 0.661 nan 8.150 nan 0.000 0.442 184 E N -0.591 119.555 120.200 -0.090 0.000 2.110 184 E HA -0.193 4.158 4.350 0.001 0.000 0.193 184 E C 1.887 178.432 176.600 -0.091 0.000 0.988 184 E CA 1.375 57.729 56.400 -0.077 0.000 0.804 184 E CB -0.197 29.465 29.700 -0.063 0.000 0.745 184 E HN 0.633 nan 8.360 nan 0.000 0.458 185 M N -1.001 118.520 119.600 -0.132 0.000 2.562 185 M HA 0.055 4.536 4.480 0.001 0.000 0.257 185 M C 1.359 177.597 176.300 -0.102 0.000 1.099 185 M CA 1.067 56.287 55.300 -0.133 0.000 1.099 185 M CB 0.654 33.120 32.600 -0.223 0.000 1.427 185 M HN 0.453 nan 8.290 nan 0.000 0.489 186 G N 0.172 108.909 108.800 -0.105 0.000 2.194 186 G HA2 -0.271 3.689 3.960 0.001 0.000 0.236 186 G HA3 -0.271 3.689 3.960 0.001 0.000 0.236 186 G C 0.614 175.455 174.900 -0.098 0.000 0.987 186 G CA 0.301 45.353 45.100 -0.081 0.000 0.635 186 G HN 0.404 nan 8.290 nan 0.000 0.520 187 L N 0.960 122.096 121.223 -0.145 0.000 2.042 187 L HA 0.329 4.669 4.340 0.001 0.000 0.210 187 L C 1.608 178.359 176.870 -0.199 0.000 1.076 187 L CA 2.720 57.456 54.840 -0.175 0.000 0.749 187 L CB -0.133 41.776 42.059 -0.250 0.000 0.893 187 L HN 1.007 nan 8.230 nan 0.000 0.432 188 V N -4.587 115.202 119.914 -0.208 0.000 3.113 188 V HA 0.465 4.585 4.120 0.001 0.000 0.316 188 V C 0.706 176.727 176.094 -0.122 0.000 1.125 188 V CA -0.527 61.669 62.300 -0.174 0.000 1.026 188 V CB 1.440 33.144 31.823 -0.198 0.000 1.080 188 V HN 0.155 nan 8.190 nan 0.000 0.444 189 N N 0.299 118.939 118.700 -0.100 0.000 2.171 189 N HA 0.090 4.830 4.740 0.001 0.000 0.184 189 N C -0.036 175.432 175.510 -0.070 0.000 1.021 189 N CA 1.408 54.410 53.050 -0.079 0.000 0.854 189 N CB 0.057 38.502 38.487 -0.070 0.000 0.994 189 N HN 0.861 nan 8.380 nan 0.000 0.426 190 E N -1.021 119.139 120.200 -0.068 0.000 2.343 190 E HA 0.337 4.687 4.350 0.001 0.000 0.278 190 E C -1.524 175.046 176.600 -0.051 0.000 0.910 190 E CA -0.506 55.863 56.400 -0.053 0.000 0.757 190 E CB 2.322 31.998 29.700 -0.040 0.000 1.218 190 E HN -0.148 nan 8.360 nan 0.000 0.435 191 S N 1.681 117.357 115.700 -0.040 0.000 2.449 191 S HA 0.619 5.090 4.470 0.001 0.000 0.310 191 S C -0.645 173.942 174.600 -0.021 0.000 1.096 191 S CA -0.570 57.614 58.200 -0.026 0.000 1.095 191 S CB 0.746 63.936 63.200 -0.016 0.000 1.007 191 S HN 0.416 nan 8.310 nan 0.000 0.474 192 V N 2.641 122.543 119.914 -0.020 0.000 3.102 192 V HA 0.797 4.917 4.120 0.001 0.000 0.312 192 V C -3.042 173.041 176.094 -0.017 0.000 1.135 192 V CA -2.975 59.315 62.300 -0.016 0.000 1.022 192 V CB 1.222 33.037 31.823 -0.013 0.000 1.056 192 V HN 0.600 nan 8.190 nan 0.000 0.436 193 P HA 0.111 nan 4.420 nan 0.000 0.265 193 P C 0.750 178.038 177.300 -0.020 0.000 1.193 193 P CA 0.037 63.125 63.100 -0.019 0.000 0.765 193 P CB 0.541 32.233 31.700 -0.014 0.000 0.823 194 L N 4.607 125.812 121.223 -0.030 0.000 2.129 194 L HA -0.244 4.097 4.340 0.001 0.000 0.212 194 L C 2.046 178.906 176.870 -0.016 0.000 1.087 194 L CA 2.325 57.147 54.840 -0.029 0.000 0.757 194 L CB -1.287 40.745 42.059 -0.046 0.000 0.896 194 L HN 0.430 nan 8.230 nan 0.000 0.434 195 A N -1.548 121.263 122.820 -0.015 0.000 2.070 195 A HA -0.204 4.117 4.320 0.001 0.000 0.220 195 A C 2.127 179.709 177.584 -0.004 0.000 1.159 195 A CA 1.772 53.803 52.037 -0.010 0.000 0.656 195 A CB -0.355 18.639 19.000 -0.010 0.000 0.800 195 A HN 0.662 nan 8.150 nan 0.000 0.453 196 Q N -1.737 118.061 119.800 -0.003 0.000 2.317 196 Q HA 0.238 4.578 4.340 0.001 0.000 0.220 196 Q C 1.587 177.594 176.000 0.012 0.000 0.873 196 Q CA -0.168 55.638 55.803 0.004 0.000 0.936 196 Q CB 0.168 28.907 28.738 0.001 0.000 1.105 196 Q HN 0.479 nan 8.270 nan 0.000 0.520 197 L N 1.305 122.534 121.223 0.010 0.000 2.034 197 L HA -0.283 4.058 4.340 0.001 0.000 0.217 197 L C 2.191 179.091 176.870 0.050 0.000 1.077 197 L CA 2.080 56.932 54.840 0.020 0.000 0.769 197 L CB -0.308 41.760 42.059 0.014 0.000 0.890 197 L HN 0.146 nan 8.230 nan 0.000 0.435 198 R N -0.779 119.757 120.500 0.060 0.000 2.062 198 R HA -0.179 4.161 4.340 0.001 0.000 0.229 198 R C 2.363 178.727 176.300 0.107 0.000 1.128 198 R CA 1.500 57.663 56.100 0.105 0.000 0.960 198 R CB -0.366 29.970 30.300 0.061 0.000 0.855 198 R HN 0.629 nan 8.270 nan 0.000 0.432 199 E N 0.029 120.266 120.200 0.062 0.000 2.058 199 E HA -0.180 4.171 4.350 0.001 0.000 0.194 199 E C 1.815 178.442 176.600 0.045 0.000 0.997 199 E CA 1.839 58.269 56.400 0.050 0.000 0.801 199 E CB 0.037 29.754 29.700 0.028 0.000 0.746 199 E HN 0.237 nan 8.360 nan 0.000 0.450 200 V N 1.057 120.992 119.914 0.034 0.000 2.255 200 V HA -0.291 3.830 4.120 0.001 0.000 0.247 200 V C 2.498 178.608 176.094 0.026 0.000 1.051 200 V CA 2.299 64.612 62.300 0.022 0.000 1.018 200 V CB -1.100 30.729 31.823 0.009 0.000 0.641 200 V HN 0.396 nan 8.190 nan 0.000 0.445 201 T N 0.420 114.998 114.554 0.041 0.000 2.653 201 T HA -0.221 4.130 4.350 0.001 0.000 0.268 201 T C 1.812 176.536 174.700 0.040 0.000 1.035 201 T CA 2.137 64.260 62.100 0.040 0.000 1.154 201 T CB -0.363 68.549 68.868 0.072 0.000 0.862 201 T HN 0.352 nan 8.240 nan 0.000 0.441 202 I N 1.286 121.909 120.570 0.088 0.000 2.315 202 I HA -0.137 4.034 4.170 0.001 0.000 0.248 202 I C 3.241 179.387 176.117 0.049 0.000 1.117 202 I CA 1.573 62.929 61.300 0.093 0.000 1.404 202 I CB -0.767 37.329 38.000 0.159 0.000 1.071 202 I HN 0.386 nan 8.210 nan 0.000 0.419 203 E N 1.169 121.392 120.200 0.038 0.000 2.058 203 E HA -0.288 4.063 4.350 0.001 0.000 0.194 203 E C 2.064 178.670 176.600 0.009 0.000 0.997 203 E CA 1.754 58.166 56.400 0.021 0.000 0.801 203 E CB -1.090 28.619 29.700 0.015 0.000 0.746 203 E HN 0.365 nan 8.360 nan 0.000 0.450 204 L N 0.711 121.936 121.223 0.003 0.000 1.990 204 L HA -0.023 4.317 4.340 0.001 0.000 0.213 204 L C 2.839 179.702 176.870 -0.012 0.000 1.072 204 L CA 2.734 57.569 54.840 -0.009 0.000 0.755 204 L CB -1.012 41.038 42.059 -0.015 0.000 0.889 204 L HN 0.383 nan 8.230 nan 0.000 0.432 205 A N -0.748 122.063 122.820 -0.015 0.000 1.908 205 A HA -0.275 4.045 4.320 0.001 0.000 0.218 205 A C 2.487 180.066 177.584 -0.008 0.000 1.181 205 A CA 2.082 54.103 52.037 -0.025 0.000 0.627 205 A CB -0.624 18.342 19.000 -0.056 0.000 0.818 205 A HN 0.509 nan 8.150 nan 0.000 0.445 206 R N -0.889 119.615 120.500 0.005 0.000 2.073 206 R HA -0.176 4.164 4.340 0.001 0.000 0.234 206 R C 2.283 178.586 176.300 0.004 0.000 1.134 206 R CA 1.680 57.787 56.100 0.012 0.000 0.952 206 R CB -0.424 29.887 30.300 0.020 0.000 0.850 206 R HN 0.756 nan 8.270 nan 0.000 0.433 207 N N 0.406 119.107 118.700 0.000 0.000 2.061 207 N HA -0.176 4.564 4.740 0.001 0.000 0.193 207 N C 1.627 177.133 175.510 -0.007 0.000 1.030 207 N CA 1.314 54.361 53.050 -0.004 0.000 0.856 207 N CB -0.102 38.380 38.487 -0.008 0.000 1.023 207 N HN 0.120 nan 8.380 nan 0.000 0.424 208 L N 0.037 121.254 121.223 -0.009 0.000 2.131 208 L HA -0.120 4.221 4.340 0.001 0.000 0.210 208 L C 2.154 179.021 176.870 -0.005 0.000 1.092 208 L CA 0.632 55.467 54.840 -0.009 0.000 0.759 208 L CB -0.415 41.638 42.059 -0.010 0.000 0.903 208 L HN 0.294 nan 8.230 nan 0.000 0.435 209 L N -0.057 121.165 121.223 -0.002 0.000 2.201 209 L HA -0.173 4.167 4.340 0.001 0.000 0.212 209 L C 2.391 179.262 176.870 0.001 0.000 1.105 209 L CA 1.057 55.899 54.840 0.003 0.000 0.775 209 L CB -0.348 41.716 42.059 0.008 0.000 0.913 209 L HN 0.372 nan 8.230 nan 0.000 0.440 210 E N -0.497 119.703 120.200 -0.000 0.000 2.418 210 E HA -0.057 4.294 4.350 0.001 0.000 0.197 210 E C 0.086 176.683 176.600 -0.005 0.000 1.026 210 E CA 0.353 56.752 56.400 -0.001 0.000 0.862 210 E CB -0.070 29.629 29.700 -0.001 0.000 0.799 210 E HN 0.236 nan 8.360 nan 0.000 0.518 211 K N 2.053 122.448 120.400 -0.008 0.000 2.218 211 K HA 0.103 4.423 4.320 0.001 0.000 0.276 211 K C 0.067 176.659 176.600 -0.014 0.000 1.022 211 K CA -0.638 55.642 56.287 -0.012 0.000 0.946 211 K CB 0.371 32.861 32.500 -0.017 0.000 1.000 211 K HN -0.053 nan 8.250 nan 0.000 0.468 212 N N 3.824 122.514 118.700 -0.016 0.000 2.386 212 N HA -0.055 4.685 4.740 0.001 0.000 0.273 212 N C -1.760 173.733 175.510 -0.028 0.000 1.331 212 N CA -0.949 52.090 53.050 -0.019 0.000 0.891 212 N CB 0.548 39.024 38.487 -0.019 0.000 1.139 212 N HN 0.211 nan 8.380 nan 0.000 0.487 213 P HA -0.117 nan 4.420 nan 0.000 0.216 213 P C 1.424 178.689 177.300 -0.058 0.000 1.150 213 P CA 0.645 63.723 63.100 -0.036 0.000 0.837 213 P CB 0.382 32.065 31.700 -0.029 0.000 0.786 214 V N -0.775 119.107 119.914 -0.054 0.000 2.453 214 V HA -0.154 3.966 4.120 0.001 0.000 0.247 214 V C 2.426 178.475 176.094 -0.076 0.000 1.048 214 V CA 1.478 63.737 62.300 -0.067 0.000 1.049 214 V CB -0.939 30.855 31.823 -0.048 0.000 0.672 214 V HN -0.032 nan 8.190 nan 0.000 0.457 215 V N -0.535 119.344 119.914 -0.058 0.000 2.283 215 V HA -0.217 3.903 4.120 0.001 0.000 0.243 215 V C 2.327 178.383 176.094 -0.064 0.000 1.039 215 V CA 1.753 64.020 62.300 -0.054 0.000 1.016 215 V CB -0.484 31.317 31.823 -0.037 0.000 0.650 215 V HN 0.421 nan 8.190 nan 0.000 0.449 216 L N -0.023 121.166 121.223 -0.058 0.000 2.051 216 L HA -0.301 4.039 4.340 0.001 0.000 0.214 216 L C 2.815 179.624 176.870 -0.101 0.000 1.076 216 L CA 2.218 57.023 54.840 -0.059 0.000 0.758 216 L CB -0.395 41.637 42.059 -0.044 0.000 0.890 216 L HN 0.340 nan 8.230 nan 0.000 0.433 217 R N -0.522 119.881 120.500 -0.162 0.000 2.073 217 R HA -0.138 4.202 4.340 0.001 0.000 0.229 217 R C 2.226 178.301 176.300 -0.375 0.000 1.120 217 R CA 1.218 57.105 56.100 -0.355 0.000 0.967 217 R CB -0.168 29.917 30.300 -0.358 0.000 0.862 217 R HN 0.403 nan 8.270 nan 0.000 0.436 218 A N 0.849 123.556 122.820 -0.188 0.000 1.902 218 A HA -0.105 4.215 4.320 0.001 0.000 0.217 218 A C 2.323 179.880 177.584 -0.045 0.000 1.181 218 A CA 1.685 53.658 52.037 -0.107 0.000 0.623 218 A CB -0.652 18.299 19.000 -0.081 0.000 0.818 218 A HN 0.527 nan 8.150 nan 0.000 0.443 219 A N 0.896 123.692 122.820 -0.039 0.000 1.873 219 A HA -0.163 4.157 4.320 0.001 0.000 0.215 219 A C 2.140 179.775 177.584 0.084 0.000 1.186 219 A CA 1.942 53.984 52.037 0.009 0.000 0.616 219 A CB -0.471 18.522 19.000 -0.012 0.000 0.823 219 A HN 0.705 nan 8.150 nan 0.000 0.442 220 K N -1.122 119.322 120.400 0.073 0.000 2.076 220 K HA -0.100 4.220 4.320 0.001 0.000 0.204 220 K C 1.840 178.627 176.600 0.313 0.000 1.051 220 K CA 1.370 57.756 56.287 0.165 0.000 0.949 220 K CB -0.678 31.897 32.500 0.125 0.000 0.726 220 K HN 0.686 nan 8.250 nan 0.000 0.443 221 H N 0.766 119.913 119.070 0.129 0.000 2.321 221 H HA -0.050 4.506 4.556 0.000 0.000 0.300 221 H C 2.472 177.909 175.328 0.181 0.000 1.087 221 H CA 0.635 56.767 56.048 0.142 0.000 1.319 221 H CB -0.129 29.703 29.762 0.116 0.000 1.379 221 H HN 0.506 nan 8.280 nan 0.000 0.501 222 G N 1.009 109.989 108.800 0.301 0.000 2.529 222 G HA2 -0.360 3.600 3.960 0.001 0.000 0.219 222 G HA3 -0.360 3.600 3.960 0.001 0.000 0.219 222 G C 1.584 176.633 174.900 0.249 0.000 1.177 222 G CA 1.137 46.403 45.100 0.276 0.000 0.773 222 G HN 0.407 nan 8.290 nan 0.000 0.573 223 F N 1.709 121.719 119.950 0.100 0.000 2.069 223 F HA -0.050 4.477 4.527 0.001 0.000 0.298 223 F C 2.800 178.623 175.800 0.037 0.000 1.113 223 F CA 2.215 60.242 58.000 0.045 0.000 1.214 223 F CB -0.137 38.877 39.000 0.023 0.000 0.978 223 F HN 0.060 nan 8.300 nan 0.000 0.474 224 K N -0.274 120.128 120.400 0.003 0.000 2.032 224 K HA -0.201 4.120 4.320 0.001 0.000 0.209 224 K C 2.259 178.751 176.600 -0.180 0.000 1.048 224 K CA 1.327 57.571 56.287 -0.071 0.000 0.927 224 K CB -0.297 32.264 32.500 0.101 0.000 0.712 224 K HN 0.116 nan 8.250 nan 0.000 0.441 225 R N 1.070 121.499 120.500 -0.118 0.000 2.066 225 R HA -0.103 4.237 4.340 0.001 0.000 0.232 225 R C 2.656 178.762 176.300 -0.322 0.000 1.131 225 R CA 1.490 57.449 56.100 -0.236 0.000 0.955 225 R CB -1.300 28.784 30.300 -0.360 0.000 0.851 225 R HN 0.520 nan 8.270 nan 0.000 0.432 226 C N 0.641 119.784 119.300 -0.263 0.000 2.410 226 C HA -0.008 4.452 4.460 0.001 0.000 0.281 226 C C 2.268 177.073 174.990 -0.309 0.000 1.318 226 C CA 0.329 59.190 59.018 -0.261 0.000 1.776 226 C CB -0.899 26.739 27.740 -0.171 0.000 1.942 226 C HN 0.335 nan 8.230 nan 0.000 0.508 227 R N 1.329 121.600 120.500 -0.382 0.000 2.193 227 R HA -0.079 4.261 4.340 0.001 0.000 0.229 227 R C 1.965 178.152 176.300 -0.189 0.000 1.110 227 R CA 1.784 57.703 56.100 -0.301 0.000 0.988 227 R CB -0.343 29.756 30.300 -0.334 0.000 0.871 227 R HN 0.760 nan 8.270 nan 0.000 0.458 228 E N 0.011 120.094 120.200 -0.196 0.000 2.474 228 E HA 0.125 4.476 4.350 0.001 0.000 0.194 228 E C 0.267 176.789 176.600 -0.131 0.000 1.041 228 E CA 0.126 56.438 56.400 -0.147 0.000 0.874 228 E CB 0.414 30.020 29.700 -0.157 0.000 0.914 228 E HN 0.187 nan 8.360 nan 0.000 0.498 229 L N 1.390 122.522 121.223 -0.152 0.000 2.330 229 L HA 0.312 4.653 4.340 0.001 0.000 0.271 229 L C 0.707 177.548 176.870 -0.049 0.000 1.013 229 L CA -0.943 53.827 54.840 -0.116 0.000 0.816 229 L CB 1.743 43.696 42.059 -0.176 0.000 1.287 229 L HN 0.020 nan 8.230 nan 0.000 0.435 230 T N -3.439 111.123 114.554 0.013 0.000 2.788 230 T HA 0.062 4.413 4.350 0.001 0.000 0.287 230 T C 0.856 175.645 174.700 0.148 0.000 1.007 230 T CA -0.218 61.949 62.100 0.112 0.000 1.005 230 T CB 0.687 69.623 68.868 0.114 0.000 1.012 230 T HN 0.485 nan 8.240 nan 0.000 0.530 231 W N 0.854 122.151 121.300 -0.004 0.000 2.335 231 W HA 0.030 4.690 4.660 0.000 0.000 0.311 231 W C 2.469 179.003 176.519 0.026 0.000 1.213 231 W CA 1.391 58.742 57.345 0.009 0.000 1.274 231 W CB -0.822 28.644 29.460 0.009 0.000 1.148 231 W HN 0.826 nan 8.180 nan 0.000 0.498 232 E N -0.351 119.995 120.200 0.243 0.000 2.106 232 E HA -0.210 4.141 4.350 0.001 0.000 0.192 232 E C 2.016 178.687 176.600 0.118 0.000 0.984 232 E CA 1.522 58.017 56.400 0.158 0.000 0.806 232 E CB -0.600 29.173 29.700 0.122 0.000 0.750 232 E HN 0.375 nan 8.360 nan 0.000 0.458 233 Q N 0.159 120.016 119.800 0.095 0.000 2.084 233 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 233 Q C 1.781 177.836 176.000 0.092 0.000 0.978 233 Q CA 1.023 56.868 55.803 0.070 0.000 0.844 233 Q CB -0.064 28.690 28.738 0.027 0.000 0.898 233 Q HN 0.270 nan 8.270 nan 0.000 0.426 234 N N 0.605 119.342 118.700 0.061 0.000 2.309 234 N HA -0.163 4.577 4.740 0.001 0.000 0.182 234 N C 1.510 177.063 175.510 0.072 0.000 1.018 234 N CA 0.766 53.858 53.050 0.070 0.000 0.876 234 N CB -0.034 38.407 38.487 -0.077 0.000 0.972 234 N HN 0.353 nan 8.380 nan 0.000 0.434 235 E N 0.917 121.170 120.200 0.087 0.000 2.085 235 E HA -0.213 4.137 4.350 0.001 0.000 0.194 235 E C 1.283 178.011 176.600 0.214 0.000 0.994 235 E CA 1.150 57.632 56.400 0.138 0.000 0.801 235 E CB 0.059 29.870 29.700 0.184 0.000 0.743 235 E HN 0.167 nan 8.360 nan 0.000 0.453 236 D N -0.427 120.079 120.400 0.176 0.000 2.078 236 D HA -0.215 4.426 4.640 0.001 0.000 0.193 236 D C 1.927 178.327 176.300 0.167 0.000 0.990 236 D CA 1.387 55.486 54.000 0.165 0.000 0.827 236 D CB -0.569 40.312 40.800 0.136 0.000 0.975 236 D HN 0.302 nan 8.370 nan 0.000 0.451 237 Y N 0.704 121.031 120.300 0.044 0.000 2.145 237 Y HA -0.131 4.420 4.550 0.001 0.000 0.286 237 Y C 2.273 178.180 175.900 0.010 0.000 1.145 237 Y CA 1.652 59.764 58.100 0.021 0.000 1.148 237 Y CB -0.307 38.148 38.460 -0.009 0.000 0.981 237 Y HN -0.004 nan 8.280 nan 0.000 0.507 238 L N -1.257 119.863 121.223 -0.171 0.000 2.217 238 L HA -0.177 4.163 4.340 0.001 0.000 0.211 238 L C 2.015 178.727 176.870 -0.264 0.000 1.107 238 L CA 0.996 55.641 54.840 -0.326 0.000 0.783 238 L CB -0.616 41.313 42.059 -0.218 0.000 0.919 238 L HN 0.283 nan 8.230 nan 0.000 0.442 239 Y N -0.347 119.882 120.300 -0.117 0.000 2.314 239 Y HA -0.197 4.354 4.550 0.002 0.000 0.293 239 Y C 2.620 178.455 175.900 -0.107 0.000 1.129 239 Y CA 0.594 58.642 58.100 -0.086 0.000 1.201 239 Y CB -0.105 38.331 38.460 -0.040 0.000 0.999 239 Y HN 0.164 nan 8.280 nan 0.000 0.541 240 A N 0.309 123.140 122.820 0.018 0.000 1.898 240 A HA -0.159 4.162 4.320 0.001 0.000 0.216 240 A C 2.142 179.647 177.584 -0.131 0.000 1.181 240 A CA 1.372 53.379 52.037 -0.051 0.000 0.620 240 A CB -0.287 18.683 19.000 -0.050 0.000 0.819 240 A HN 0.160 nan 8.150 nan 0.000 0.442 241 K N -0.096 120.129 120.400 -0.293 0.000 2.147 241 K HA -0.049 4.272 4.320 0.001 0.000 0.205 241 K C 1.918 178.444 176.600 -0.122 0.000 1.049 241 K CA 0.750 56.889 56.287 -0.247 0.000 0.936 241 K CB -0.736 31.548 32.500 -0.361 0.000 0.722 241 K HN 0.485 nan 8.250 nan 0.000 0.446 242 L N 1.841 123.010 121.223 -0.091 0.000 2.005 242 L HA -0.178 4.163 4.340 0.001 0.000 0.207 242 L C 1.383 178.251 176.870 -0.002 0.000 1.072 242 L CA 2.045 56.867 54.840 -0.030 0.000 0.744 242 L CB -0.737 41.334 42.059 0.020 0.000 0.895 242 L HN 0.099 nan 8.230 nan 0.000 0.433 243 D N -0.327 120.083 120.400 0.018 0.000 2.123 243 D HA -0.261 4.380 4.640 0.001 0.000 0.196 243 D C 2.088 178.383 176.300 -0.008 0.000 0.992 243 D CA 1.300 55.307 54.000 0.010 0.000 0.833 243 D CB -0.089 40.718 40.800 0.012 0.000 0.954 243 D HN 0.465 nan 8.370 nan 0.000 0.455 244 Q N 0.645 120.433 119.800 -0.021 0.000 2.112 244 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 244 Q C 2.027 178.013 176.000 -0.023 0.000 0.987 244 Q CA 2.438 58.227 55.803 -0.022 0.000 0.858 244 Q CB 0.010 28.730 28.738 -0.031 0.000 0.905 244 Q HN 0.322 nan 8.270 nan 0.000 0.420 245 S N -0.363 115.319 115.700 -0.031 0.000 2.406 245 S HA -0.077 4.393 4.470 0.001 0.000 0.228 245 S C 1.781 176.369 174.600 -0.021 0.000 1.020 245 S CA 0.617 58.798 58.200 -0.031 0.000 0.965 245 S CB -0.254 62.921 63.200 -0.041 0.000 0.798 245 S HN 0.374 nan 8.310 nan 0.000 0.488 246 R N 0.414 120.906 120.500 -0.014 0.000 2.081 246 R HA 0.043 4.384 4.340 0.001 0.000 0.235 246 R C 2.332 178.627 176.300 -0.009 0.000 1.131 246 R CA 1.321 57.416 56.100 -0.009 0.000 0.960 246 R CB -0.750 29.549 30.300 -0.003 0.000 0.856 246 R HN 0.389 nan 8.270 nan 0.000 0.436 247 L N 1.042 122.259 121.223 -0.009 0.000 1.976 247 L HA -0.139 4.202 4.340 0.001 0.000 0.209 247 L C 1.998 178.862 176.870 -0.010 0.000 1.071 247 L CA 1.744 56.580 54.840 -0.008 0.000 0.746 247 L CB -0.269 41.787 42.059 -0.006 0.000 0.890 247 L HN 0.103 nan 8.230 nan 0.000 0.432 248 L N -0.599 120.616 121.223 -0.013 0.000 2.418 248 L HA -0.052 4.288 4.340 0.001 0.000 0.218 248 L C 1.912 178.772 176.870 -0.017 0.000 1.125 248 L CA 0.887 55.718 54.840 -0.014 0.000 0.835 248 L CB -0.578 41.470 42.059 -0.018 0.000 0.953 248 L HN 0.410 nan 8.230 nan 0.000 0.454 249 D N -0.197 120.192 120.400 -0.018 0.000 2.277 249 D HA 0.026 4.667 4.640 0.001 0.000 0.208 249 D C 0.751 177.043 176.300 -0.013 0.000 0.962 249 D CA 1.514 55.503 54.000 -0.018 0.000 0.865 249 D CB 0.397 41.185 40.800 -0.020 0.000 0.939 249 D HN 0.344 nan 8.370 nan 0.000 0.510 250 T N 0.000 114.548 114.554 -0.010 0.000 3.816 250 T HA 0.000 4.350 4.350 0.001 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658