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 2bm6_1_A DATA FIRST_RESID 3 DATA SEQUENCE QWVDCEFTGR DFRDEDLSRL HTERAMFSEC DFSGVNLAES QHRGSAFRNC DATA SEQUENCE TFERTTLWHS TFAQCSMLGS VFVACRLRPL TLDDVDFTLA VLGGNDLRGL DATA SEQUENCE NLTGCRLRET SLVDTDLRKC VLRGADLSGA RTTGARLDDA DLRGATVDPV DATA SEQUENCE LWRTASLVGA RVDVDQAVAF AAAHGLCLA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.234 176.000 0.390 0.000 1.003 3 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 3 Q CB 0.000 28.804 28.738 0.111 0.000 1.108 4 W N 3.198 124.603 121.300 0.176 0.000 2.278 4 W HA 0.555 5.216 4.660 0.002 0.000 0.317 4 W C -0.543 176.076 176.519 0.167 0.000 1.030 4 W CA -0.789 56.687 57.345 0.218 0.000 1.334 4 W CB 1.110 30.762 29.460 0.318 0.000 1.215 4 W HN 0.246 nan 8.180 nan 0.000 0.405 5 V N 3.793 123.902 119.914 0.324 0.000 2.555 5 V HA 0.243 4.366 4.120 0.004 0.000 0.302 5 V C 0.106 176.264 176.094 0.106 0.000 1.038 5 V CA -1.132 61.281 62.300 0.188 0.000 0.887 5 V CB 1.845 33.753 31.823 0.143 0.000 0.991 5 V HN 0.441 nan 8.190 nan 0.000 0.434 6 D N 2.260 122.704 120.400 0.073 0.000 2.740 6 D HA -0.173 4.470 4.640 0.004 0.000 0.231 6 D C -0.078 176.199 176.300 -0.038 0.000 1.194 6 D CA 1.293 55.303 54.000 0.017 0.000 0.673 6 D CB -0.469 40.339 40.800 0.012 0.000 0.995 6 D HN 0.910 nan 8.370 nan 0.000 0.411 7 C N -1.327 117.929 119.300 -0.074 0.000 3.318 7 C HA 0.795 5.258 4.460 0.004 0.000 0.322 7 C C -0.280 174.534 174.990 -0.294 0.000 1.398 7 C CA -0.994 57.894 59.018 -0.218 0.000 1.339 7 C CB 2.090 29.642 27.740 -0.312 0.000 1.668 7 C HN 0.195 nan 8.230 nan 0.000 0.462 8 E N -0.330 119.595 120.200 -0.458 0.000 2.320 8 E HA 0.824 5.177 4.350 0.004 0.000 0.264 8 E C -1.704 174.498 176.600 -0.664 0.000 0.923 8 E CA -0.288 55.871 56.400 -0.400 0.000 0.796 8 E CB 1.882 31.447 29.700 -0.224 0.000 1.262 8 E HN 0.571 nan 8.360 nan 0.000 0.428 9 F N 0.151 119.948 119.950 -0.255 0.000 2.607 9 F HA 0.374 4.903 4.527 0.003 0.000 0.322 9 F C -0.690 175.103 175.800 -0.011 0.000 1.176 9 F CA -0.634 57.294 58.000 -0.121 0.000 0.977 9 F CB 2.376 41.364 39.000 -0.021 0.000 1.242 9 F HN 0.184 nan 8.300 nan 0.000 0.465 10 T N 1.308 115.933 114.554 0.118 0.000 2.841 10 T HA 0.518 4.870 4.350 0.004 0.000 0.283 10 T C 0.631 175.355 174.700 0.040 0.000 1.000 10 T CA -0.272 61.874 62.100 0.077 0.000 0.977 10 T CB 1.644 70.520 68.868 0.013 0.000 0.979 10 T HN 1.033 nan 8.240 nan 0.000 0.446 11 G N 2.718 111.536 108.800 0.030 0.000 2.296 11 G HA2 -0.261 3.702 3.960 0.004 0.000 0.282 11 G HA3 -0.261 3.702 3.960 0.004 0.000 0.282 11 G C 0.325 175.173 174.900 -0.085 0.000 1.014 11 G CA 0.078 45.163 45.100 -0.026 0.000 0.812 11 G HN 0.596 nan 8.290 nan 0.000 0.508 12 R N 0.205 120.644 120.500 -0.102 0.000 2.441 12 R HA 0.291 4.634 4.340 0.004 0.000 0.284 12 R C -0.631 175.371 176.300 -0.496 0.000 1.070 12 R CA -0.455 55.446 56.100 -0.333 0.000 1.047 12 R CB 0.887 30.927 30.300 -0.434 0.000 1.016 12 R HN 0.255 nan 8.270 nan 0.000 0.477 13 D N 2.605 122.682 120.400 -0.538 0.000 2.412 13 D HA 0.116 4.758 4.640 0.004 0.000 0.224 13 D C -0.388 175.614 176.300 -0.497 0.000 1.093 13 D CA -0.390 53.371 54.000 -0.398 0.000 0.850 13 D CB 0.293 40.958 40.800 -0.226 0.000 1.046 13 D HN 0.302 nan 8.370 nan 0.000 0.507 14 F N 1.959 121.789 119.950 -0.200 0.000 2.639 14 F HA 0.292 4.821 4.527 0.004 0.000 0.302 14 F C 1.245 177.032 175.800 -0.022 0.000 1.097 14 F CA -0.528 57.411 58.000 -0.100 0.000 1.294 14 F CB 0.104 38.999 39.000 -0.175 0.000 1.027 14 F HN 0.029 nan 8.300 nan 0.000 0.550 15 R N 1.574 122.121 120.500 0.078 0.000 2.537 15 R HA -0.077 4.266 4.340 0.004 0.000 0.281 15 R C 0.254 176.606 176.300 0.087 0.000 0.988 15 R CA 0.725 56.869 56.100 0.074 0.000 1.077 15 R CB -0.122 30.189 30.300 0.018 0.000 0.932 15 R HN 0.295 nan 8.270 nan 0.000 0.409 16 D N 0.978 121.433 120.400 0.091 0.000 2.911 16 D HA -0.186 4.456 4.640 0.004 0.000 0.227 16 D C -0.554 175.802 176.300 0.094 0.000 1.164 16 D CA 1.311 55.357 54.000 0.078 0.000 0.782 16 D CB -0.557 40.273 40.800 0.051 0.000 1.094 16 D HN 0.640 nan 8.370 nan 0.000 0.425 17 E N 0.351 120.633 120.200 0.137 0.000 2.318 17 E HA 0.221 4.573 4.350 0.004 0.000 0.265 17 E C 0.054 176.728 176.600 0.123 0.000 1.069 17 E CA -0.604 55.885 56.400 0.147 0.000 0.893 17 E CB 0.862 30.698 29.700 0.226 0.000 1.076 17 E HN -0.046 nan 8.360 nan 0.000 0.414 18 D N 2.487 122.950 120.400 0.105 0.000 2.380 18 D HA 0.114 4.756 4.640 0.004 0.000 0.230 18 D C -0.360 175.986 176.300 0.078 0.000 1.154 18 D CA -0.042 54.005 54.000 0.080 0.000 0.859 18 D CB 0.421 41.261 40.800 0.065 0.000 1.045 18 D HN 0.326 nan 8.370 nan 0.000 0.495 19 L N 2.897 124.154 121.223 0.058 0.000 3.110 19 L HA 0.133 4.475 4.340 0.004 0.000 0.266 19 L C 0.714 177.570 176.870 -0.024 0.000 1.257 19 L CA -0.424 54.418 54.840 0.003 0.000 1.038 19 L CB 0.059 42.105 42.059 -0.022 0.000 1.395 19 L HN 0.296 nan 8.230 nan 0.000 0.566 20 S N 0.400 116.108 115.700 0.013 0.000 2.558 20 S HA 0.133 4.605 4.470 0.004 0.000 0.288 20 S C 1.055 175.654 174.600 -0.002 0.000 1.318 20 S CA -0.315 57.898 58.200 0.021 0.000 1.056 20 S CB 0.698 63.928 63.200 0.051 0.000 0.853 20 S HN 0.554 nan 8.310 nan 0.000 0.505 21 R N -1.715 118.786 120.500 0.001 0.000 3.989 21 R HA -0.176 4.166 4.340 0.004 0.000 0.377 21 R C -0.104 176.217 176.300 0.036 0.000 1.158 21 R CA 0.726 56.839 56.100 0.021 0.000 1.035 21 R CB -2.403 27.911 30.300 0.023 0.000 1.557 21 R HN 0.687 nan 8.270 nan 0.000 0.551 22 L N 2.041 123.217 121.223 -0.077 0.000 2.485 22 L HA 0.104 4.446 4.340 0.004 0.000 0.275 22 L C 0.100 176.882 176.870 -0.147 0.000 1.207 22 L CA 0.635 55.369 54.840 -0.176 0.000 0.855 22 L CB 0.272 42.135 42.059 -0.326 0.000 1.114 22 L HN 0.020 nan 8.230 nan 0.000 0.485 23 H N 1.943 120.819 119.070 -0.324 0.000 2.529 23 H HA 0.657 5.215 4.556 0.003 0.000 0.348 23 H C -0.398 174.828 175.328 -0.170 0.000 1.079 23 H CA -0.112 55.768 56.048 -0.279 0.000 1.198 23 H CB 1.546 31.206 29.762 -0.169 0.000 1.521 23 H HN 0.784 nan 8.280 nan 0.000 0.514 24 T N 0.122 114.646 114.554 -0.050 0.000 2.900 24 T HA 0.634 4.986 4.350 0.004 0.000 0.295 24 T C -0.611 174.183 174.700 0.155 0.000 1.044 24 T CA -1.090 61.121 62.100 0.185 0.000 0.995 24 T CB 2.540 71.669 68.868 0.435 0.000 1.072 24 T HN 0.530 nan 8.240 nan 0.000 0.473 25 E N 0.823 121.136 120.200 0.188 0.000 2.302 25 E HA 0.474 4.827 4.350 0.004 0.000 0.263 25 E C -0.504 176.178 176.600 0.136 0.000 0.897 25 E CA -0.687 55.797 56.400 0.139 0.000 0.809 25 E CB 0.738 30.503 29.700 0.109 0.000 1.270 25 E HN 0.750 nan 8.360 nan 0.000 0.410 26 R N 1.552 122.127 120.500 0.125 0.000 3.422 26 R HA -0.201 4.142 4.340 0.004 0.000 0.267 26 R C -0.914 175.430 176.300 0.074 0.000 1.074 26 R CA 0.759 56.912 56.100 0.089 0.000 0.718 26 R CB -2.019 28.319 30.300 0.062 0.000 1.157 26 R HN 0.360 nan 8.270 nan 0.000 0.440 27 A N 1.008 123.891 122.820 0.105 0.000 2.274 27 A HA 0.670 4.992 4.320 0.004 0.000 0.309 27 A C 0.166 177.679 177.584 -0.119 0.000 1.226 27 A CA -0.486 51.562 52.037 0.017 0.000 0.853 27 A CB 0.590 19.691 19.000 0.168 0.000 1.146 27 A HN 0.149 nan 8.150 nan 0.000 0.518 28 M N 3.387 122.868 119.600 -0.198 0.000 2.047 28 M HA 0.404 4.887 4.480 0.004 0.000 0.342 28 M C -1.379 174.818 176.300 -0.172 0.000 1.058 28 M CA -0.908 54.320 55.300 -0.119 0.000 0.991 28 M CB -0.235 32.333 32.600 -0.053 0.000 1.474 28 M HN 0.493 nan 8.290 nan 0.000 0.419 29 F N 1.066 121.030 119.950 0.023 0.000 2.415 29 F HA 0.559 5.089 4.527 0.004 0.000 0.348 29 F C 0.427 176.317 175.800 0.150 0.000 1.119 29 F CA -0.399 57.697 58.000 0.160 0.000 1.069 29 F CB 1.395 40.523 39.000 0.215 0.000 1.124 29 F HN 0.416 nan 8.300 nan 0.000 0.472 30 S N 1.990 117.867 115.700 0.294 0.000 2.605 30 S HA 0.418 4.890 4.470 0.004 0.000 0.308 30 S C -0.495 174.199 174.600 0.157 0.000 1.113 30 S CA -0.972 57.345 58.200 0.196 0.000 1.049 30 S CB 1.394 64.663 63.200 0.114 0.000 1.001 30 S HN 0.667 nan 8.310 nan 0.000 0.480 31 E N -0.265 120.011 120.200 0.128 0.000 2.476 31 E HA -0.183 4.170 4.350 0.004 0.000 0.251 31 E C -0.664 175.950 176.600 0.024 0.000 1.130 31 E CA 0.426 56.861 56.400 0.058 0.000 0.736 31 E CB -2.216 27.504 29.700 0.034 0.000 1.298 31 E HN 0.641 nan 8.360 nan 0.000 0.400 32 C N 0.713 120.039 119.300 0.043 0.000 2.401 32 C HA 0.373 4.836 4.460 0.004 0.000 0.365 32 C C 0.583 175.384 174.990 -0.315 0.000 1.250 32 C CA -0.918 58.038 59.018 -0.104 0.000 2.131 32 C CB 0.819 28.551 27.740 -0.014 0.000 2.445 32 C HN 0.310 nan 8.230 nan 0.000 0.550 33 D N 1.019 121.221 120.400 -0.329 0.000 2.359 33 D HA 0.327 4.969 4.640 0.004 0.000 0.230 33 D C -0.532 175.597 176.300 -0.285 0.000 1.118 33 D CA -0.265 53.573 54.000 -0.270 0.000 0.844 33 D CB 0.341 41.046 40.800 -0.158 0.000 1.059 33 D HN 0.454 nan 8.370 nan 0.000 0.493 34 F N 1.315 121.138 119.950 -0.212 0.000 2.837 34 F HA 0.203 4.732 4.527 0.003 0.000 0.298 34 F C 1.091 176.847 175.800 -0.072 0.000 1.161 34 F CA -0.534 57.375 58.000 -0.152 0.000 1.353 34 F CB 0.261 39.038 39.000 -0.371 0.000 0.951 34 F HN 0.051 nan 8.300 nan 0.000 0.508 35 S N 0.420 116.167 115.700 0.078 0.000 2.549 35 S HA 0.350 4.823 4.470 0.004 0.000 0.283 35 S C 1.329 175.977 174.600 0.080 0.000 1.320 35 S CA 0.477 58.717 58.200 0.065 0.000 1.058 35 S CB 0.720 63.935 63.200 0.024 0.000 0.882 35 S HN 0.817 nan 8.310 nan 0.000 0.498 36 G N 1.839 110.680 108.800 0.068 0.000 2.186 36 G HA2 -0.261 3.701 3.960 0.004 0.000 0.266 36 G HA3 -0.261 3.701 3.960 0.004 0.000 0.266 36 G C 0.238 175.179 174.900 0.068 0.000 0.982 36 G CA 0.305 45.436 45.100 0.052 0.000 0.670 36 G HN 0.680 nan 8.290 nan 0.000 0.533 37 V N 0.852 120.832 119.914 0.110 0.000 2.715 37 V HA 0.348 4.470 4.120 0.004 0.000 0.299 37 V C 0.698 176.835 176.094 0.072 0.000 1.054 37 V CA 0.022 62.397 62.300 0.126 0.000 1.077 37 V CB 1.557 33.509 31.823 0.215 0.000 0.972 37 V HN 0.512 nan 8.190 nan 0.000 0.484 38 N N 4.695 123.430 118.700 0.059 0.000 2.439 38 N HA 0.312 5.055 4.740 0.004 0.000 0.249 38 N C -0.418 175.114 175.510 0.037 0.000 1.003 38 N CA -0.108 52.960 53.050 0.029 0.000 0.942 38 N CB 0.844 39.353 38.487 0.036 0.000 1.115 38 N HN 0.629 nan 8.380 nan 0.000 0.505 39 L N 2.160 123.398 121.223 0.024 0.000 3.202 39 L HA 0.494 4.837 4.340 0.004 0.000 0.278 39 L C 0.445 177.356 176.870 0.068 0.000 1.268 39 L CA -0.465 54.386 54.840 0.019 0.000 1.034 39 L CB 0.127 42.168 42.059 -0.031 0.000 1.407 39 L HN 0.606 nan 8.230 nan 0.000 0.581 40 A N 0.126 123.023 122.820 0.128 0.000 2.483 40 A HA 0.179 4.501 4.320 0.004 0.000 0.238 40 A C 0.965 178.645 177.584 0.161 0.000 1.070 40 A CA 0.106 52.306 52.037 0.272 0.000 0.770 40 A CB 0.102 19.372 19.000 0.450 0.000 1.008 40 A HN 0.535 nan 8.150 nan 0.000 0.497 41 E N -0.541 119.756 120.200 0.162 0.000 2.722 41 E HA -0.197 4.156 4.350 0.004 0.000 0.265 41 E C 0.363 176.938 176.600 -0.041 0.000 1.081 41 E CA 1.174 57.605 56.400 0.051 0.000 0.781 41 E CB -2.712 27.004 29.700 0.027 0.000 1.372 41 E HN 1.009 nan 8.360 nan 0.000 0.423 42 S N -0.246 115.406 115.700 -0.080 0.000 2.632 42 S HA 0.533 5.006 4.470 0.004 0.000 0.267 42 S C 0.193 174.462 174.600 -0.551 0.000 1.276 42 S CA -0.600 57.448 58.200 -0.254 0.000 0.998 42 S CB 2.060 65.199 63.200 -0.102 0.000 0.953 42 S HN 0.194 nan 8.310 nan 0.000 0.547 43 Q N 0.745 119.954 119.800 -0.985 0.000 2.285 43 Q HA 0.413 4.755 4.340 0.004 0.000 0.269 43 Q C -1.436 173.831 176.000 -1.221 0.000 1.030 43 Q CA -0.581 54.616 55.803 -1.011 0.000 0.788 43 Q CB 1.866 30.003 28.738 -1.002 0.000 1.266 43 Q HN 0.759 nan 8.270 nan 0.000 0.438 44 H N 1.586 120.408 119.070 -0.413 0.000 2.679 44 H HA 0.543 5.101 4.556 0.004 0.000 0.360 44 H C -0.963 174.337 175.328 -0.047 0.000 1.105 44 H CA -0.665 55.278 56.048 -0.174 0.000 1.196 44 H CB 2.531 32.200 29.762 -0.154 0.000 1.636 44 H HN 0.547 nan 8.280 nan 0.000 0.531 45 R N 0.677 121.250 120.500 0.121 0.000 2.515 45 R HA 0.428 4.770 4.340 0.004 0.000 0.291 45 R C 0.329 176.712 176.300 0.138 0.000 1.046 45 R CA 0.210 56.377 56.100 0.111 0.000 0.914 45 R CB 0.881 31.208 30.300 0.046 0.000 1.191 45 R HN 0.861 nan 8.270 nan 0.000 0.435 46 G N 1.805 110.691 108.800 0.143 0.000 2.168 46 G HA2 -0.307 3.656 3.960 0.004 0.000 0.263 46 G HA3 -0.307 3.656 3.960 0.004 0.000 0.263 46 G C -0.175 174.811 174.900 0.144 0.000 0.977 46 G CA 0.599 45.773 45.100 0.123 0.000 0.659 46 G HN 0.628 nan 8.290 nan 0.000 0.533 47 S N -0.345 115.482 115.700 0.212 0.000 2.681 47 S HA 0.816 5.289 4.470 0.004 0.000 0.270 47 S C 0.424 175.125 174.600 0.168 0.000 1.209 47 S CA 0.198 58.510 58.200 0.187 0.000 0.988 47 S CB 1.799 65.154 63.200 0.259 0.000 1.006 47 S HN 1.648 nan 8.310 nan 0.000 0.558 48 A N 0.760 123.613 122.820 0.054 0.000 2.414 48 A HA 0.786 5.109 4.320 0.004 0.000 0.306 48 A C -1.497 176.108 177.584 0.036 0.000 1.054 48 A CA -0.610 51.497 52.037 0.116 0.000 0.724 48 A CB 0.549 19.612 19.000 0.105 0.000 1.267 48 A HN 0.650 nan 8.150 nan 0.000 0.418 49 F N 1.387 121.507 119.950 0.283 0.000 2.691 49 F HA 0.435 4.965 4.527 0.004 0.000 0.371 49 F C 0.410 176.363 175.800 0.255 0.000 1.159 49 F CA -0.218 57.983 58.000 0.335 0.000 1.174 49 F CB 1.543 40.716 39.000 0.288 0.000 1.419 49 F HN 0.613 nan 8.300 nan 0.000 0.514 50 R N 2.560 123.272 120.500 0.353 0.000 2.229 50 R HA 0.336 4.679 4.340 0.004 0.000 0.328 50 R C 0.331 176.749 176.300 0.196 0.000 1.009 50 R CA -0.139 56.102 56.100 0.235 0.000 0.864 50 R CB 0.302 30.705 30.300 0.172 0.000 1.085 50 R HN 0.545 nan 8.270 nan 0.000 0.453 51 N N 1.581 120.377 118.700 0.160 0.000 2.710 51 N HA -0.218 4.525 4.740 0.004 0.000 0.249 51 N C -0.901 174.658 175.510 0.082 0.000 1.059 51 N CA 0.853 53.968 53.050 0.108 0.000 0.720 51 N CB -1.596 36.941 38.487 0.083 0.000 0.983 51 N HN 0.423 nan 8.380 nan 0.000 0.544 52 C N -0.150 119.208 119.300 0.097 0.000 2.362 52 C HA 0.495 4.957 4.460 0.004 0.000 0.363 52 C C 1.188 176.061 174.990 -0.196 0.000 1.220 52 C CA -0.295 58.707 59.018 -0.027 0.000 2.379 52 C CB 1.416 29.177 27.740 0.034 0.000 2.351 52 C HN 0.344 nan 8.230 nan 0.000 0.582 53 T N 2.050 116.425 114.554 -0.299 0.000 2.758 53 T HA 0.459 4.812 4.350 0.004 0.000 0.285 53 T C -0.799 173.650 174.700 -0.419 0.000 0.981 53 T CA 0.116 62.062 62.100 -0.257 0.000 0.965 53 T CB 0.084 68.870 68.868 -0.136 0.000 0.927 53 T HN 0.391 nan 8.240 nan 0.000 0.448 54 F N 2.545 122.385 119.950 -0.184 0.000 2.366 54 F HA 0.315 4.844 4.527 0.003 0.000 0.357 54 F C 0.721 176.487 175.800 -0.056 0.000 1.107 54 F CA -0.917 56.993 58.000 -0.150 0.000 1.208 54 F CB 0.636 39.408 39.000 -0.380 0.000 1.464 54 F HN 0.464 nan 8.300 nan 0.000 0.501 55 E N 2.270 122.537 120.200 0.112 0.000 2.134 55 E HA 0.464 4.816 4.350 0.004 0.000 0.278 55 E C 0.135 176.781 176.600 0.077 0.000 0.959 55 E CA -0.798 55.653 56.400 0.086 0.000 0.783 55 E CB 0.890 30.617 29.700 0.044 0.000 1.095 55 E HN 0.418 nan 8.360 nan 0.000 0.399 56 R N 0.729 121.266 120.500 0.063 0.000 3.641 56 R HA -0.141 4.202 4.340 0.004 0.000 0.286 56 R C -0.467 175.848 176.300 0.024 0.000 1.153 56 R CA 0.564 56.679 56.100 0.024 0.000 0.775 56 R CB -2.213 28.093 30.300 0.010 0.000 1.215 56 R HN 0.457 nan 8.270 nan 0.000 0.474 57 T N 0.476 115.075 114.554 0.076 0.000 2.897 57 T HA 0.193 4.545 4.350 0.004 0.000 0.294 57 T C 0.586 175.275 174.700 -0.019 0.000 1.004 57 T CA 0.060 62.211 62.100 0.085 0.000 1.106 57 T CB 1.475 70.492 68.868 0.248 0.000 0.949 57 T HN -0.002 nan 8.240 nan 0.000 0.520 58 T N 4.053 118.561 114.554 -0.077 0.000 2.738 58 T HA 0.348 4.700 4.350 0.004 0.000 0.298 58 T C 0.895 175.524 174.700 -0.118 0.000 0.962 58 T CA -0.388 61.582 62.100 -0.217 0.000 0.972 58 T CB 0.084 68.750 68.868 -0.337 0.000 0.928 58 T HN 0.395 nan 8.240 nan 0.000 0.474 59 L N 2.085 123.258 121.223 -0.083 0.000 2.906 59 L HA 0.337 4.680 4.340 0.004 0.000 0.255 59 L C 0.627 177.612 176.870 0.193 0.000 1.166 59 L CA -0.761 54.105 54.840 0.042 0.000 0.977 59 L CB 0.147 42.195 42.059 -0.018 0.000 1.313 59 L HN 0.640 nan 8.230 nan 0.000 0.549 60 W N -0.517 120.797 121.300 0.022 0.000 2.123 60 W HA 0.137 4.799 4.660 0.003 0.000 0.351 60 W C 0.743 177.308 176.519 0.076 0.000 1.292 60 W CA -0.603 56.734 57.345 -0.013 0.000 1.263 60 W CB -0.520 28.917 29.460 -0.038 0.000 1.165 60 W HN 0.192 nan 8.180 nan 0.000 0.590 61 H N -0.658 118.513 119.070 0.169 0.000 2.820 61 H HA -0.176 4.382 4.556 0.004 0.000 0.295 61 H C -0.183 175.166 175.328 0.036 0.000 1.187 61 H CA 1.286 57.338 56.048 0.007 0.000 1.144 61 H CB -1.620 28.062 29.762 -0.133 0.000 1.354 61 H HN 0.394 nan 8.280 nan 0.000 0.395 62 S N -0.309 115.477 115.700 0.143 0.000 2.747 62 S HA 0.634 5.107 4.470 0.004 0.000 0.300 62 S C 0.592 175.200 174.600 0.014 0.000 1.121 62 S CA -0.530 57.699 58.200 0.049 0.000 0.995 62 S CB 2.694 65.938 63.200 0.073 0.000 1.113 62 S HN 0.269 nan 8.310 nan 0.000 0.547 63 T N 1.876 116.332 114.554 -0.164 0.000 2.879 63 T HA 0.602 4.955 4.350 0.004 0.000 0.290 63 T C -1.480 173.079 174.700 -0.234 0.000 0.993 63 T CA -0.223 61.815 62.100 -0.103 0.000 0.975 63 T CB 0.286 69.077 68.868 -0.129 0.000 0.981 63 T HN 0.365 nan 8.240 nan 0.000 0.439 64 F N 1.776 121.760 119.950 0.057 0.000 2.507 64 F HA 0.699 5.228 4.527 0.005 0.000 0.328 64 F C 0.125 175.957 175.800 0.053 0.000 1.136 64 F CA -0.873 57.180 58.000 0.089 0.000 0.930 64 F CB 1.780 40.797 39.000 0.028 0.000 1.166 64 F HN 0.665 nan 8.300 nan 0.000 0.436 65 A N 2.498 125.446 122.820 0.215 0.000 2.353 65 A HA 0.663 4.985 4.320 0.004 0.000 0.299 65 A C -0.510 177.153 177.584 0.131 0.000 1.089 65 A CA -0.749 51.368 52.037 0.133 0.000 0.736 65 A CB 1.080 20.125 19.000 0.075 0.000 1.195 65 A HN 0.769 nan 8.150 nan 0.000 0.447 66 Q N -0.589 119.271 119.800 0.101 0.000 2.451 66 Q HA -0.182 4.160 4.340 0.004 0.000 0.305 66 Q C -0.349 175.717 176.000 0.111 0.000 1.345 66 Q CA 1.097 56.950 55.803 0.083 0.000 0.854 66 Q CB -2.489 26.292 28.738 0.072 0.000 1.162 66 Q HN 0.758 nan 8.270 nan 0.000 0.440 67 C N -0.789 118.588 119.300 0.129 0.000 2.470 67 C HA 0.818 5.281 4.460 0.004 0.000 0.341 67 C C 0.868 175.892 174.990 0.057 0.000 1.190 67 C CA -0.538 58.586 59.018 0.176 0.000 1.904 67 C CB 2.162 30.122 27.740 0.367 0.000 2.354 67 C HN 0.550 nan 8.230 nan 0.000 0.509 68 S N 1.071 116.829 115.700 0.097 0.000 2.501 68 S HA 0.657 5.129 4.470 0.004 0.000 0.301 68 S C 0.020 174.655 174.600 0.058 0.000 1.096 68 S CA -0.440 57.771 58.200 0.018 0.000 1.063 68 S CB 0.600 63.835 63.200 0.059 0.000 1.042 68 S HN 0.667 nan 8.310 nan 0.000 0.494 69 M N 3.914 123.461 119.600 -0.089 0.000 2.511 69 M HA 0.275 4.757 4.480 0.004 0.000 0.387 69 M C -0.209 176.161 176.300 0.117 0.000 1.112 69 M CA -0.226 55.084 55.300 0.018 0.000 0.921 69 M CB -0.625 31.826 32.600 -0.248 0.000 1.501 69 M HN 0.616 nan 8.290 nan 0.000 0.538 70 L N 2.016 123.289 121.223 0.083 0.000 2.667 70 L HA 0.153 4.496 4.340 0.004 0.000 0.278 70 L C 1.268 178.224 176.870 0.143 0.000 1.217 70 L CA 1.590 56.493 54.840 0.105 0.000 0.935 70 L CB 0.135 42.241 42.059 0.078 0.000 1.193 70 L HN 0.837 nan 8.230 nan 0.000 0.493 71 G N 2.362 111.253 108.800 0.151 0.000 2.212 71 G HA2 -0.309 3.653 3.960 0.004 0.000 0.266 71 G HA3 -0.309 3.653 3.960 0.004 0.000 0.266 71 G C 0.482 175.474 174.900 0.154 0.000 0.978 71 G CA 0.366 45.550 45.100 0.139 0.000 0.632 71 G HN 0.694 nan 8.290 nan 0.000 0.537 72 S N -0.553 115.269 115.700 0.203 0.000 2.572 72 S HA 0.475 4.948 4.470 0.004 0.000 0.279 72 S C 0.466 175.112 174.600 0.077 0.000 1.341 72 S CA -0.036 58.240 58.200 0.128 0.000 1.043 72 S CB 1.970 65.261 63.200 0.152 0.000 0.887 72 S HN 0.679 nan 8.310 nan 0.000 0.516 73 V N 3.594 123.484 119.914 -0.039 0.000 2.417 73 V HA 0.465 4.588 4.120 0.004 0.000 0.291 73 V C -0.957 175.090 176.094 -0.078 0.000 1.024 73 V CA -0.470 61.851 62.300 0.035 0.000 0.861 73 V CB 0.714 32.562 31.823 0.043 0.000 0.985 73 V HN 0.732 nan 8.190 nan 0.000 0.436 74 F N 3.760 123.796 119.950 0.143 0.000 2.427 74 F HA 0.643 5.172 4.527 0.003 0.000 0.348 74 F C -0.114 175.714 175.800 0.045 0.000 1.125 74 F CA -0.843 57.217 58.000 0.099 0.000 0.989 74 F CB 1.960 40.935 39.000 -0.043 0.000 1.165 74 F HN 0.150 nan 8.300 nan 0.000 0.442 75 V N 3.320 123.349 119.914 0.192 0.000 2.443 75 V HA 0.624 4.747 4.120 0.004 0.000 0.293 75 V C 0.146 176.286 176.094 0.078 0.000 1.021 75 V CA -1.083 61.282 62.300 0.108 0.000 0.848 75 V CB 1.270 33.137 31.823 0.073 0.000 0.998 75 V HN 0.974 nan 8.190 nan 0.000 0.424 76 A N 3.527 126.374 122.820 0.046 0.000 2.610 76 A HA -0.200 4.122 4.320 0.004 0.000 0.299 76 A C 0.385 177.973 177.584 0.006 0.000 1.487 76 A CA 0.756 52.801 52.037 0.013 0.000 0.743 76 A CB -2.019 16.984 19.000 0.006 0.000 1.070 76 A HN 0.792 nan 8.150 nan 0.000 0.439 77 C N -0.389 118.920 119.300 0.014 0.000 2.351 77 C HA 0.692 5.155 4.460 0.004 0.000 0.359 77 C C 1.127 176.071 174.990 -0.076 0.000 1.193 77 C CA -0.678 58.337 59.018 -0.007 0.000 2.270 77 C CB 1.253 29.033 27.740 0.067 0.000 2.369 77 C HN 0.741 nan 8.230 nan 0.000 0.553 78 R N 1.873 122.293 120.500 -0.134 0.000 2.207 78 R HA 0.414 4.756 4.340 0.004 0.000 0.334 78 R C -0.300 175.942 176.300 -0.097 0.000 1.013 78 R CA -0.337 55.664 56.100 -0.163 0.000 0.858 78 R CB 0.399 30.461 30.300 -0.398 0.000 1.094 78 R HN 0.462 nan 8.270 nan 0.000 0.457 79 L N 3.613 124.798 121.223 -0.063 0.000 3.069 79 L HA 0.257 4.599 4.340 0.004 0.000 0.271 79 L C -0.094 176.757 176.870 -0.032 0.000 1.201 79 L CA 0.449 55.241 54.840 -0.080 0.000 1.015 79 L CB -0.444 41.499 42.059 -0.194 0.000 1.371 79 L HN 0.568 nan 8.230 nan 0.000 0.574 80 R N 0.167 120.695 120.500 0.047 0.000 2.621 80 R HA 0.678 5.020 4.340 0.004 0.000 0.284 80 R C -2.873 173.445 176.300 0.031 0.000 0.998 80 R CA -1.476 54.631 56.100 0.012 0.000 0.895 80 R CB 1.663 31.953 30.300 -0.016 0.000 1.195 80 R HN -0.217 nan 8.270 nan 0.000 0.450 81 P HA 0.404 nan 4.420 nan 0.000 0.282 81 P C -1.076 176.153 177.300 -0.119 0.000 1.287 81 P CA -0.566 62.430 63.100 -0.173 0.000 0.792 81 P CB 0.919 32.473 31.700 -0.242 0.000 1.163 82 L N -1.202 119.981 121.223 -0.067 0.000 2.556 82 L HA 0.396 4.738 4.340 0.004 0.000 0.257 82 L C -1.067 175.817 176.870 0.024 0.000 0.955 82 L CA -0.013 54.831 54.840 0.007 0.000 0.850 82 L CB 2.009 44.071 42.059 0.006 0.000 1.398 82 L HN 0.303 nan 8.230 nan 0.000 0.412 83 T N 4.729 119.328 114.554 0.075 0.000 2.788 83 T HA 0.702 5.054 4.350 0.004 0.000 0.296 83 T C -0.968 173.810 174.700 0.130 0.000 1.009 83 T CA -0.333 61.807 62.100 0.067 0.000 0.949 83 T CB 0.666 69.558 68.868 0.040 0.000 0.946 83 T HN 0.182 nan 8.240 nan 0.000 0.453 84 L N 3.232 124.517 121.223 0.103 0.000 2.346 84 L HA 0.660 5.002 4.340 0.004 0.000 0.274 84 L C -0.240 176.686 176.870 0.094 0.000 1.007 84 L CA -0.775 54.143 54.840 0.131 0.000 0.818 84 L CB 1.659 43.787 42.059 0.114 0.000 1.284 84 L HN 0.595 nan 8.230 nan 0.000 0.424 85 D N 1.718 122.177 120.400 0.099 0.000 2.476 85 D HA 0.305 4.948 4.640 0.004 0.000 0.251 85 D C -0.767 175.573 176.300 0.067 0.000 1.291 85 D CA -0.113 53.929 54.000 0.069 0.000 0.939 85 D CB 0.651 41.486 40.800 0.058 0.000 1.221 85 D HN 0.552 nan 8.370 nan 0.000 0.567 86 D N 2.544 122.977 120.400 0.055 0.000 2.956 86 D HA -0.158 4.484 4.640 0.004 0.000 0.240 86 D C -1.496 174.819 176.300 0.025 0.000 1.141 86 D CA 0.611 54.636 54.000 0.043 0.000 0.820 86 D CB -0.725 40.099 40.800 0.040 0.000 0.988 86 D HN 0.092 nan 8.370 nan 0.000 0.417 87 V N 2.168 122.083 119.914 0.002 0.000 2.459 87 V HA 0.395 4.517 4.120 0.004 0.000 0.295 87 V C 0.356 176.321 176.094 -0.215 0.000 1.029 87 V CA -0.752 61.466 62.300 -0.136 0.000 0.874 87 V CB 1.852 33.525 31.823 -0.250 0.000 0.985 87 V HN 0.376 nan 8.190 nan 0.000 0.438 88 D N 2.975 123.220 120.400 -0.258 0.000 2.339 88 D HA 0.314 4.956 4.640 0.004 0.000 0.241 88 D C -0.056 176.016 176.300 -0.380 0.000 1.183 88 D CA -0.055 53.832 54.000 -0.189 0.000 0.859 88 D CB 0.755 41.510 40.800 -0.074 0.000 1.067 88 D HN 0.367 nan 8.370 nan 0.000 0.484 89 F N 1.474 121.415 119.950 -0.016 0.000 2.639 89 F HA 0.157 4.687 4.527 0.005 0.000 0.302 89 F C 1.166 176.976 175.800 0.017 0.000 1.097 89 F CA -0.316 57.674 58.000 -0.016 0.000 1.294 89 F CB 0.066 39.012 39.000 -0.090 0.000 1.027 89 F HN 0.155 nan 8.300 nan 0.000 0.550 90 T N 2.368 116.996 114.554 0.123 0.000 2.891 90 T HA -0.004 4.349 4.350 0.004 0.000 0.296 90 T C 1.179 175.946 174.700 0.112 0.000 1.025 90 T CA 0.643 62.802 62.100 0.099 0.000 1.149 90 T CB 0.209 69.114 68.868 0.061 0.000 1.007 90 T HN 0.375 nan 8.240 nan 0.000 0.528 91 L N -0.563 120.721 121.223 0.100 0.000 4.988 91 L HA -0.278 4.065 4.340 0.004 0.000 0.439 91 L C 1.207 178.156 176.870 0.132 0.000 1.080 91 L CA 0.737 55.636 54.840 0.097 0.000 1.018 91 L CB -1.823 40.285 42.059 0.082 0.000 1.945 91 L HN 0.839 nan 8.230 nan 0.000 0.782 92 A N -0.153 122.782 122.820 0.191 0.000 2.366 92 A HA 0.566 4.888 4.320 0.004 0.000 0.249 92 A C 0.178 177.894 177.584 0.220 0.000 1.084 92 A CA 0.086 52.290 52.037 0.278 0.000 0.794 92 A CB 0.695 19.972 19.000 0.461 0.000 1.034 92 A HN 0.023 nan 8.150 nan 0.000 0.491 93 V N 2.497 122.573 119.914 0.270 0.000 2.313 93 V HA 0.240 4.362 4.120 0.004 0.000 0.278 93 V C 0.299 176.529 176.094 0.227 0.000 1.017 93 V CA 0.087 62.498 62.300 0.187 0.000 0.823 93 V CB 0.794 32.703 31.823 0.143 0.000 1.010 93 V HN 0.779 nan 8.190 nan 0.000 0.443 94 L N 4.181 125.448 121.223 0.074 0.000 2.857 94 L HA 0.391 4.734 4.340 0.004 0.000 0.249 94 L C 1.590 178.437 176.870 -0.039 0.000 1.172 94 L CA -0.094 54.726 54.840 -0.034 0.000 0.980 94 L CB 0.399 42.315 42.059 -0.239 0.000 1.299 94 L HN 0.758 nan 8.230 nan 0.000 0.535 95 G N -0.442 108.359 108.800 0.002 0.000 2.287 95 G HA2 0.252 4.215 3.960 0.004 0.000 0.235 95 G HA3 0.252 4.215 3.960 0.004 0.000 0.235 95 G C 1.206 176.100 174.900 -0.010 0.000 1.258 95 G CA 0.488 45.583 45.100 -0.009 0.000 0.884 95 G HN 0.465 nan 8.290 nan 0.000 0.518 96 G N 1.712 110.497 108.800 -0.025 0.000 2.220 96 G HA2 -0.319 3.643 3.960 0.004 0.000 0.269 96 G HA3 -0.319 3.643 3.960 0.004 0.000 0.269 96 G C 0.599 175.479 174.900 -0.034 0.000 0.977 96 G CA 0.488 45.574 45.100 -0.023 0.000 0.634 96 G HN 0.823 nan 8.290 nan 0.000 0.539 97 N N 0.871 119.539 118.700 -0.054 0.000 2.467 97 N HA 0.356 5.098 4.740 0.004 0.000 0.262 97 N C -0.893 174.564 175.510 -0.088 0.000 1.234 97 N CA 0.008 53.014 53.050 -0.073 0.000 0.952 97 N CB 0.882 39.303 38.487 -0.110 0.000 1.158 97 N HN 0.254 nan 8.380 nan 0.000 0.463 98 D N 1.511 121.862 120.400 -0.082 0.000 2.359 98 D HA 0.177 4.819 4.640 0.004 0.000 0.230 98 D C -0.175 176.063 176.300 -0.103 0.000 1.118 98 D CA -0.358 53.596 54.000 -0.076 0.000 0.844 98 D CB 0.518 41.289 40.800 -0.048 0.000 1.059 98 D HN 0.181 nan 8.370 nan 0.000 0.493 99 L N 3.094 124.243 121.223 -0.123 0.000 2.808 99 L HA 0.299 4.642 4.340 0.004 0.000 0.246 99 L C 0.888 177.689 176.870 -0.114 0.000 1.153 99 L CA -0.244 54.505 54.840 -0.152 0.000 0.956 99 L CB -0.613 41.316 42.059 -0.217 0.000 1.270 99 L HN 0.340 nan 8.230 nan 0.000 0.528 100 R N 0.299 120.750 120.500 -0.082 0.000 2.538 100 R HA 0.167 4.509 4.340 0.004 0.000 0.273 100 R C 1.471 177.734 176.300 -0.062 0.000 0.967 100 R CA 1.131 57.192 56.100 -0.064 0.000 1.101 100 R CB -0.159 30.114 30.300 -0.044 0.000 0.908 100 R HN 0.412 nan 8.270 nan 0.000 0.411 101 G N 2.208 110.974 108.800 -0.056 0.000 2.220 101 G HA2 -0.325 3.638 3.960 0.004 0.000 0.269 101 G HA3 -0.325 3.638 3.960 0.004 0.000 0.269 101 G C 0.318 175.183 174.900 -0.058 0.000 0.977 101 G CA 0.099 45.169 45.100 -0.050 0.000 0.634 101 G HN 0.459 nan 8.290 nan 0.000 0.539 102 L N 0.825 122.003 121.223 -0.076 0.000 2.485 102 L HA 0.205 4.548 4.340 0.004 0.000 0.275 102 L C 0.758 177.588 176.870 -0.066 0.000 1.207 102 L CA -0.475 54.316 54.840 -0.081 0.000 0.855 102 L CB 0.407 42.394 42.059 -0.120 0.000 1.114 102 L HN 0.222 nan 8.230 nan 0.000 0.485 103 N N 3.957 122.629 118.700 -0.047 0.000 2.408 103 N HA 0.238 4.980 4.740 0.004 0.000 0.257 103 N C -0.385 175.109 175.510 -0.027 0.000 1.064 103 N CA -0.058 52.974 53.050 -0.030 0.000 0.952 103 N CB 0.937 39.414 38.487 -0.015 0.000 1.093 103 N HN 0.543 nan 8.380 nan 0.000 0.490 104 L N 2.484 123.690 121.223 -0.030 0.000 3.288 104 L HA 0.208 4.550 4.340 0.004 0.000 0.293 104 L C 0.217 177.088 176.870 0.002 0.000 1.294 104 L CA -0.302 54.526 54.840 -0.021 0.000 1.006 104 L CB 0.328 42.346 42.059 -0.068 0.000 1.407 104 L HN 0.382 nan 8.230 nan 0.000 0.592 105 T N 0.824 115.382 114.554 0.007 0.000 2.866 105 T HA 0.111 4.464 4.350 0.004 0.000 0.293 105 T C 1.356 176.070 174.700 0.024 0.000 1.005 105 T CA 1.204 63.312 62.100 0.013 0.000 1.162 105 T CB 0.695 69.571 68.868 0.013 0.000 0.968 105 T HN 0.687 nan 8.240 nan 0.000 0.530 106 G N 2.273 111.087 108.800 0.023 0.000 2.212 106 G HA2 -0.299 3.664 3.960 0.004 0.000 0.267 106 G HA3 -0.299 3.664 3.960 0.004 0.000 0.267 106 G C 0.530 175.454 174.900 0.040 0.000 1.002 106 G CA 0.101 45.219 45.100 0.029 0.000 0.729 106 G HN 0.867 nan 8.290 nan 0.000 0.517 107 C N -0.011 119.318 119.300 0.048 0.000 2.539 107 C HA 0.604 5.067 4.460 0.004 0.000 0.392 107 C C 1.180 176.219 174.990 0.082 0.000 1.269 107 C CA -0.670 58.398 59.018 0.084 0.000 2.250 107 C CB 0.510 28.333 27.740 0.138 0.000 2.584 107 C HN 0.569 nan 8.230 nan 0.000 0.589 108 R N 2.109 122.666 120.500 0.095 0.000 2.308 108 R HA 0.480 4.823 4.340 0.004 0.000 0.305 108 R C -0.323 176.053 176.300 0.127 0.000 1.053 108 R CA 0.121 56.269 56.100 0.080 0.000 0.957 108 R CB 0.270 30.604 30.300 0.058 0.000 1.022 108 R HN 0.633 nan 8.270 nan 0.000 0.461 109 L N 3.308 124.578 121.223 0.079 0.000 3.291 109 L HA 0.351 4.693 4.340 0.004 0.000 0.307 109 L C -0.240 176.654 176.870 0.040 0.000 1.303 109 L CA -0.178 54.704 54.840 0.069 0.000 0.949 109 L CB 0.330 42.385 42.059 -0.007 0.000 1.375 109 L HN 0.380 nan 8.230 nan 0.000 0.596 110 R N 1.199 121.727 120.500 0.048 0.000 2.442 110 R HA 0.136 4.478 4.340 0.004 0.000 0.291 110 R C 0.230 176.552 176.300 0.035 0.000 1.069 110 R CA -0.195 55.923 56.100 0.030 0.000 1.022 110 R CB 0.306 30.624 30.300 0.030 0.000 0.976 110 R HN 0.141 nan 8.270 nan 0.000 0.443 111 E N -0.891 119.320 120.200 0.019 0.000 2.660 111 E HA -0.193 4.160 4.350 0.004 0.000 0.260 111 E C -0.597 176.022 176.600 0.032 0.000 1.122 111 E CA 1.225 57.637 56.400 0.021 0.000 0.755 111 E CB -1.958 27.759 29.700 0.029 0.000 1.345 111 E HN 0.649 nan 8.360 nan 0.000 0.421 112 T N 0.721 115.292 114.554 0.029 0.000 2.910 112 T HA 0.276 4.629 4.350 0.004 0.000 0.293 112 T C 0.359 175.063 174.700 0.007 0.000 1.015 112 T CA 0.026 62.148 62.100 0.036 0.000 1.094 112 T CB 1.561 70.442 68.868 0.021 0.000 0.968 112 T HN 0.153 nan 8.240 nan 0.000 0.521 113 S N 2.274 117.984 115.700 0.017 0.000 2.430 113 S HA 0.373 4.845 4.470 0.004 0.000 0.289 113 S C 0.399 174.982 174.600 -0.028 0.000 1.143 113 S CA -0.806 57.394 58.200 -0.001 0.000 1.067 113 S CB -0.247 62.965 63.200 0.020 0.000 0.964 113 S HN 0.614 nan 8.310 nan 0.000 0.485 114 L N 5.614 126.808 121.223 -0.049 0.000 3.066 114 L HA 0.279 4.622 4.340 0.004 0.000 0.265 114 L C 0.120 176.956 176.870 -0.057 0.000 1.232 114 L CA -0.448 54.348 54.840 -0.074 0.000 1.031 114 L CB 0.673 42.676 42.059 -0.093 0.000 1.379 114 L HN 0.640 nan 8.230 nan 0.000 0.563 115 V N -2.195 117.696 119.914 -0.037 0.000 2.458 115 V HA 0.091 4.213 4.120 0.004 0.000 0.287 115 V C 0.378 176.455 176.094 -0.028 0.000 1.009 115 V CA -0.328 61.955 62.300 -0.028 0.000 1.091 115 V CB 0.037 31.850 31.823 -0.016 0.000 0.960 115 V HN 0.524 nan 8.190 nan 0.000 0.476 116 D N 1.844 122.226 120.400 -0.029 0.000 2.837 116 D HA -0.149 4.493 4.640 0.004 0.000 0.230 116 D C 0.403 176.681 176.300 -0.037 0.000 1.152 116 D CA 1.561 55.545 54.000 -0.026 0.000 0.736 116 D CB -1.448 39.342 40.800 -0.018 0.000 1.084 116 D HN 0.888 nan 8.370 nan 0.000 0.429 117 T N 0.818 115.341 114.554 -0.052 0.000 2.845 117 T HA 0.205 4.557 4.350 0.004 0.000 0.288 117 T C 0.144 174.802 174.700 -0.070 0.000 0.980 117 T CA -0.532 61.524 62.100 -0.072 0.000 1.071 117 T CB 1.985 70.791 68.868 -0.102 0.000 0.941 117 T HN -0.066 nan 8.240 nan 0.000 0.487 118 D N 2.900 123.258 120.400 -0.071 0.000 2.411 118 D HA 0.216 4.859 4.640 0.004 0.000 0.225 118 D C -0.066 176.186 176.300 -0.080 0.000 1.156 118 D CA -0.415 53.548 54.000 -0.062 0.000 0.874 118 D CB 0.455 41.226 40.800 -0.049 0.000 1.034 118 D HN 0.330 nan 8.370 nan 0.000 0.502 119 L N 3.646 124.823 121.223 -0.077 0.000 3.017 119 L HA 0.288 4.630 4.340 0.004 0.000 0.255 119 L C 1.087 177.920 176.870 -0.061 0.000 1.247 119 L CA -0.360 54.427 54.840 -0.087 0.000 1.038 119 L CB 0.038 42.038 42.059 -0.098 0.000 1.380 119 L HN 0.053 nan 8.230 nan 0.000 0.548 120 R N 1.143 121.615 120.500 -0.047 0.000 2.585 120 R HA 0.021 4.363 4.340 0.004 0.000 0.275 120 R C 0.608 176.888 176.300 -0.034 0.000 1.018 120 R CA 0.190 56.271 56.100 -0.032 0.000 1.072 120 R CB 0.092 30.378 30.300 -0.024 0.000 0.953 120 R HN 0.155 nan 8.270 nan 0.000 0.419 121 K N -0.523 119.862 120.400 -0.026 0.000 3.426 121 K HA -0.244 4.078 4.320 0.004 0.000 0.315 121 K C -0.179 176.402 176.600 -0.032 0.000 1.293 121 K CA 0.849 57.121 56.287 -0.025 0.000 0.955 121 K CB -1.709 30.777 32.500 -0.024 0.000 1.238 121 K HN 0.604 nan 8.250 nan 0.000 0.441 122 C N 0.910 120.185 119.300 -0.042 0.000 2.689 122 C HA 0.176 4.638 4.460 0.004 0.000 0.409 122 C C 1.219 176.186 174.990 -0.038 0.000 1.293 122 C CA -0.612 58.374 59.018 -0.052 0.000 2.136 122 C CB 0.345 28.040 27.740 -0.075 0.000 2.719 122 C HN 0.168 nan 8.230 nan 0.000 0.644 123 V N 5.198 125.090 119.914 -0.037 0.000 2.348 123 V HA 0.219 4.342 4.120 0.004 0.000 0.270 123 V C 0.348 176.427 176.094 -0.025 0.000 1.037 123 V CA 0.232 62.519 62.300 -0.023 0.000 0.872 123 V CB 0.906 32.718 31.823 -0.017 0.000 1.002 123 V HN 0.741 nan 8.190 nan 0.000 0.464 124 L N 5.135 126.348 121.223 -0.017 0.000 3.066 124 L HA 0.377 4.720 4.340 0.004 0.000 0.265 124 L C 1.028 177.899 176.870 0.002 0.000 1.232 124 L CA -0.206 54.625 54.840 -0.016 0.000 1.031 124 L CB 0.054 42.096 42.059 -0.029 0.000 1.379 124 L HN 0.510 nan 8.230 nan 0.000 0.563 125 R N 0.581 121.086 120.500 0.009 0.000 2.537 125 R HA 0.162 4.505 4.340 0.004 0.000 0.281 125 R C 1.379 177.691 176.300 0.019 0.000 0.988 125 R CA 0.869 56.980 56.100 0.018 0.000 1.077 125 R CB 0.088 30.397 30.300 0.015 0.000 0.932 125 R HN 0.369 nan 8.270 nan 0.000 0.409 126 G N 1.355 110.171 108.800 0.026 0.000 2.186 126 G HA2 -0.379 3.583 3.960 0.004 0.000 0.266 126 G HA3 -0.379 3.583 3.960 0.004 0.000 0.266 126 G C 0.373 175.288 174.900 0.024 0.000 0.982 126 G CA 0.416 45.532 45.100 0.027 0.000 0.670 126 G HN 0.888 nan 8.290 nan 0.000 0.533 127 A N -0.446 122.385 122.820 0.019 0.000 2.406 127 A HA 0.519 4.842 4.320 0.004 0.000 0.243 127 A C 0.280 177.872 177.584 0.013 0.000 1.082 127 A CA 0.626 52.671 52.037 0.014 0.000 0.786 127 A CB 0.470 19.468 19.000 -0.002 0.000 1.029 127 A HN 0.434 nan 8.150 nan 0.000 0.495 128 D N 0.733 121.142 120.400 0.015 0.000 2.414 128 D HA 0.471 5.113 4.640 0.004 0.000 0.232 128 D C -0.651 175.648 176.300 -0.002 0.000 1.070 128 D CA -0.262 53.745 54.000 0.012 0.000 0.839 128 D CB 0.895 41.707 40.800 0.021 0.000 1.079 128 D HN 0.148 nan 8.370 nan 0.000 0.521 129 L N 2.401 123.610 121.223 -0.024 0.000 3.017 129 L HA 0.254 4.597 4.340 0.004 0.000 0.255 129 L C 0.494 177.336 176.870 -0.047 0.000 1.247 129 L CA -0.146 54.666 54.840 -0.046 0.000 1.038 129 L CB 0.035 42.041 42.059 -0.089 0.000 1.380 129 L HN 0.224 nan 8.230 nan 0.000 0.548 130 S N 0.794 116.480 115.700 -0.023 0.000 2.575 130 S HA 0.282 4.755 4.470 0.004 0.000 0.295 130 S C 1.478 176.067 174.600 -0.018 0.000 1.267 130 S CA 0.778 58.967 58.200 -0.018 0.000 1.074 130 S CB 0.160 63.361 63.200 0.000 0.000 0.829 130 S HN 0.725 nan 8.310 nan 0.000 0.497 131 G N 2.097 110.881 108.800 -0.026 0.000 2.189 131 G HA2 -0.238 3.724 3.960 0.004 0.000 0.267 131 G HA3 -0.238 3.724 3.960 0.004 0.000 0.267 131 G C 0.297 175.181 174.900 -0.027 0.000 0.975 131 G CA 0.103 45.190 45.100 -0.021 0.000 0.644 131 G HN 1.248 nan 8.290 nan 0.000 0.537 132 A N -0.170 122.625 122.820 -0.042 0.000 2.466 132 A HA 0.612 4.934 4.320 0.004 0.000 0.238 132 A C 0.798 178.350 177.584 -0.053 0.000 1.074 132 A CA 0.377 52.387 52.037 -0.045 0.000 0.774 132 A CB 0.231 19.192 19.000 -0.066 0.000 1.015 132 A HN 0.519 nan 8.150 nan 0.000 0.498 133 R N 0.952 121.426 120.500 -0.043 0.000 2.215 133 R HA 0.325 4.668 4.340 0.004 0.000 0.336 133 R C 0.393 176.661 176.300 -0.053 0.000 0.996 133 R CA 0.435 56.510 56.100 -0.042 0.000 0.847 133 R CB 0.778 31.064 30.300 -0.024 0.000 1.127 133 R HN 0.861 nan 8.270 nan 0.000 0.465 134 T N -2.066 112.449 114.554 -0.065 0.000 3.092 134 T HA 0.040 4.393 4.350 0.004 0.000 0.258 134 T C 0.818 175.487 174.700 -0.050 0.000 1.031 134 T CA -0.328 61.730 62.100 -0.070 0.000 0.925 134 T CB 0.350 69.157 68.868 -0.101 0.000 1.036 134 T HN 0.240 nan 8.240 nan 0.000 0.544 135 T N 2.766 117.296 114.554 -0.039 0.000 2.849 135 T HA 0.361 4.713 4.350 0.004 0.000 0.289 135 T C 1.532 176.219 174.700 -0.022 0.000 1.010 135 T CA 1.510 63.594 62.100 -0.027 0.000 1.161 135 T CB -0.340 68.515 68.868 -0.021 0.000 0.989 135 T HN 0.840 nan 8.240 nan 0.000 0.523 136 G N 2.736 111.527 108.800 -0.015 0.000 2.175 136 G HA2 -0.169 3.793 3.960 0.004 0.000 0.265 136 G HA3 -0.169 3.793 3.960 0.004 0.000 0.265 136 G C 0.319 175.208 174.900 -0.018 0.000 0.979 136 G CA 0.137 45.230 45.100 -0.012 0.000 0.663 136 G HN 1.219 nan 8.290 nan 0.000 0.533 137 A N -0.183 122.621 122.820 -0.027 0.000 2.425 137 A HA 0.688 5.010 4.320 0.004 0.000 0.249 137 A C 0.727 178.296 177.584 -0.024 0.000 1.084 137 A CA 0.183 52.198 52.037 -0.038 0.000 0.781 137 A CB 0.281 19.247 19.000 -0.057 0.000 1.019 137 A HN 0.521 nan 8.150 nan 0.000 0.490 138 R N 2.138 122.620 120.500 -0.029 0.000 2.275 138 R HA 0.410 4.752 4.340 0.004 0.000 0.326 138 R C -0.643 175.644 176.300 -0.021 0.000 0.973 138 R CA -0.164 55.926 56.100 -0.016 0.000 0.854 138 R CB 0.910 31.200 30.300 -0.017 0.000 1.156 138 R HN 0.686 nan 8.270 nan 0.000 0.487 139 L N 2.346 123.566 121.223 -0.004 0.000 3.017 139 L HA 0.209 4.551 4.340 0.004 0.000 0.255 139 L C -0.620 176.259 176.870 0.015 0.000 1.247 139 L CA -0.181 54.657 54.840 -0.003 0.000 1.038 139 L CB 0.257 42.315 42.059 -0.002 0.000 1.380 139 L HN 0.567 nan 8.230 nan 0.000 0.548 140 D N 0.798 121.205 120.400 0.012 0.000 2.488 140 D HA -0.007 4.635 4.640 0.004 0.000 0.238 140 D C 0.373 176.674 176.300 0.002 0.000 1.138 140 D CA 0.386 54.393 54.000 0.012 0.000 0.873 140 D CB 0.343 41.148 40.800 0.007 0.000 1.183 140 D HN 0.100 nan 8.370 nan 0.000 0.458 141 D N -0.338 120.063 120.400 0.002 0.000 2.983 141 D HA -0.225 4.417 4.640 0.004 0.000 0.225 141 D C -0.206 176.091 176.300 -0.005 0.000 1.174 141 D CA 1.012 55.010 54.000 -0.005 0.000 0.831 141 D CB -1.099 39.696 40.800 -0.009 0.000 1.104 141 D HN 0.472 nan 8.370 nan 0.000 0.421 142 A N 0.294 123.115 122.820 0.001 0.000 2.279 142 A HA 0.439 4.762 4.320 0.004 0.000 0.303 142 A C 0.078 177.668 177.584 0.009 0.000 1.108 142 A CA -0.362 51.673 52.037 -0.003 0.000 0.830 142 A CB 1.178 20.173 19.000 -0.007 0.000 1.106 142 A HN -0.001 nan 8.150 nan 0.000 0.493 143 D N 1.332 121.735 120.400 0.004 0.000 2.412 143 D HA 0.427 5.070 4.640 0.004 0.000 0.224 143 D C 0.319 176.635 176.300 0.026 0.000 1.093 143 D CA -0.130 53.879 54.000 0.014 0.000 0.850 143 D CB 0.507 41.310 40.800 0.005 0.000 1.046 143 D HN 0.354 nan 8.370 nan 0.000 0.507 144 L N 2.671 123.927 121.223 0.055 0.000 2.640 144 L HA 0.297 4.639 4.340 0.004 0.000 0.230 144 L C 1.131 178.053 176.870 0.087 0.000 1.123 144 L CA -0.347 54.539 54.840 0.077 0.000 0.900 144 L CB -0.046 42.098 42.059 0.142 0.000 1.146 144 L HN 0.072 nan 8.230 nan 0.000 0.484 145 R N 1.136 121.675 120.500 0.066 0.000 2.523 145 R HA 0.082 4.424 4.340 0.004 0.000 0.281 145 R C 1.384 177.718 176.300 0.055 0.000 0.969 145 R CA 0.986 57.122 56.100 0.060 0.000 1.093 145 R CB -0.041 30.281 30.300 0.035 0.000 0.917 145 R HN 0.361 nan 8.270 nan 0.000 0.408 146 G N 1.399 110.238 108.800 0.064 0.000 2.220 146 G HA2 -0.380 3.582 3.960 0.004 0.000 0.269 146 G HA3 -0.380 3.582 3.960 0.004 0.000 0.269 146 G C 0.342 175.276 174.900 0.057 0.000 0.977 146 G CA 0.197 45.330 45.100 0.055 0.000 0.634 146 G HN 0.905 nan 8.290 nan 0.000 0.539 147 A N -0.023 122.835 122.820 0.063 0.000 2.445 147 A HA 0.595 4.918 4.320 0.004 0.000 0.242 147 A C 0.669 178.290 177.584 0.062 0.000 1.075 147 A CA 1.286 53.352 52.037 0.048 0.000 0.777 147 A CB 0.368 19.389 19.000 0.035 0.000 1.013 147 A HN 0.704 nan 8.150 nan 0.000 0.493 148 T N 1.825 116.401 114.554 0.038 0.000 2.733 148 T HA 0.483 4.835 4.350 0.004 0.000 0.294 148 T C -0.195 174.510 174.700 0.008 0.000 0.956 148 T CA 0.053 62.179 62.100 0.042 0.000 0.987 148 T CB 0.301 69.189 68.868 0.033 0.000 0.920 148 T HN 1.326 nan 8.240 nan 0.000 0.470 149 V N 1.909 121.831 119.914 0.012 0.000 2.876 149 V HA 0.663 4.786 4.120 0.004 0.000 0.312 149 V C -0.905 175.134 176.094 -0.092 0.000 1.085 149 V CA -1.104 61.129 62.300 -0.111 0.000 0.945 149 V CB 2.276 33.907 31.823 -0.321 0.000 1.017 149 V HN 0.592 nan 8.190 nan 0.000 0.428 150 D N 4.682 124.990 120.400 -0.153 0.000 2.339 150 D HA 0.359 5.001 4.640 0.004 0.000 0.245 150 D C -1.844 174.382 176.300 -0.124 0.000 1.115 150 D CA -1.626 52.321 54.000 -0.089 0.000 0.917 150 D CB 1.753 42.505 40.800 -0.081 0.000 1.192 150 D HN 0.449 nan 8.370 nan 0.000 0.428 151 P HA -0.137 nan 4.420 nan 0.000 0.219 151 P C 1.486 178.798 177.300 0.020 0.000 1.146 151 P CA 0.425 63.630 63.100 0.175 0.000 0.808 151 P CB 0.318 32.110 31.700 0.154 0.000 0.779 152 V N -0.499 119.375 119.914 -0.066 0.000 2.720 152 V HA -0.187 3.935 4.120 0.004 0.000 0.256 152 V C 1.983 177.996 176.094 -0.137 0.000 1.082 152 V CA 1.241 63.491 62.300 -0.083 0.000 1.101 152 V CB -1.016 30.763 31.823 -0.073 0.000 0.693 152 V HN 0.024 nan 8.190 nan 0.000 0.479 153 L N -0.965 120.090 121.223 -0.280 0.000 2.083 153 L HA -0.151 4.192 4.340 0.004 0.000 0.209 153 L C 2.181 178.910 176.870 -0.235 0.000 1.083 153 L CA 2.268 56.895 54.840 -0.355 0.000 0.752 153 L CB -0.331 41.365 42.059 -0.604 0.000 0.899 153 L HN 0.487 nan 8.230 nan 0.000 0.433 154 W N 0.338 121.652 121.300 0.023 0.000 2.387 154 W HA -0.148 4.515 4.660 0.004 0.000 0.272 154 W C 1.812 178.302 176.519 -0.049 0.000 1.224 154 W CA 0.367 57.740 57.345 0.046 0.000 1.210 154 W CB -0.105 29.356 29.460 0.002 0.000 1.125 154 W HN 0.164 nan 8.180 nan 0.000 0.572 155 R N -0.438 120.084 120.500 0.036 0.000 2.577 155 R HA 0.220 4.562 4.340 0.004 0.000 0.344 155 R C 1.069 177.369 176.300 -0.000 0.000 1.037 155 R CA 0.896 56.969 56.100 -0.045 0.000 1.102 155 R CB -0.216 29.963 30.300 -0.202 0.000 1.313 155 R HN 0.117 nan 8.270 nan 0.000 0.561 156 T N -3.065 111.495 114.554 0.011 0.000 3.075 156 T HA 0.342 4.694 4.350 0.004 0.000 0.251 156 T C 0.985 175.694 174.700 0.015 0.000 0.979 156 T CA 0.148 62.246 62.100 -0.003 0.000 1.033 156 T CB 0.231 69.076 68.868 -0.037 0.000 1.104 156 T HN 0.154 nan 8.240 nan 0.000 0.473 157 A N 2.467 125.298 122.820 0.019 0.000 2.316 157 A HA 0.684 5.006 4.320 0.004 0.000 0.284 157 A C 0.497 178.132 177.584 0.084 0.000 1.115 157 A CA -0.526 51.527 52.037 0.026 0.000 0.812 157 A CB 0.393 19.386 19.000 -0.011 0.000 1.064 157 A HN 0.623 nan 8.150 nan 0.000 0.489 158 S N 0.943 116.682 115.700 0.065 0.000 2.528 158 S HA 0.476 4.948 4.470 0.004 0.000 0.277 158 S C -0.024 174.634 174.600 0.097 0.000 1.297 158 S CA -0.429 57.822 58.200 0.085 0.000 1.052 158 S CB 0.403 63.634 63.200 0.053 0.000 0.917 158 S HN 0.539 nan 8.310 nan 0.000 0.492 159 L N 2.344 123.647 121.223 0.134 0.000 3.168 159 L HA 0.254 4.596 4.340 0.004 0.000 0.277 159 L C -0.560 176.345 176.870 0.058 0.000 1.245 159 L CA -0.430 54.486 54.840 0.127 0.000 1.035 159 L CB 0.509 42.713 42.059 0.241 0.000 1.399 159 L HN 0.506 nan 8.230 nan 0.000 0.580 160 V N 1.774 121.711 119.914 0.037 0.000 2.475 160 V HA 0.110 4.232 4.120 0.004 0.000 0.292 160 V C 1.569 177.658 176.094 -0.008 0.000 1.003 160 V CA 1.322 63.625 62.300 0.005 0.000 1.120 160 V CB -0.062 31.765 31.823 0.006 0.000 0.937 160 V HN 0.763 nan 8.190 nan 0.000 0.476 161 G N 3.743 112.524 108.800 -0.031 0.000 2.184 161 G HA2 -0.171 3.791 3.960 0.004 0.000 0.264 161 G HA3 -0.171 3.791 3.960 0.004 0.000 0.264 161 G C 0.535 175.423 174.900 -0.021 0.000 0.975 161 G CA 0.255 45.337 45.100 -0.031 0.000 0.642 161 G HN 1.641 nan 8.290 nan 0.000 0.536 162 A N 0.517 123.334 122.820 -0.004 0.000 2.561 162 A HA 0.496 4.818 4.320 0.004 0.000 0.234 162 A C 0.890 178.478 177.584 0.007 0.000 1.055 162 A CA 0.463 52.514 52.037 0.022 0.000 0.756 162 A CB 0.205 19.250 19.000 0.075 0.000 0.986 162 A HN 0.490 nan 8.150 nan 0.000 0.505 163 R N 1.034 121.544 120.500 0.017 0.000 2.265 163 R HA 0.492 4.834 4.340 0.004 0.000 0.319 163 R C -0.274 176.045 176.300 0.032 0.000 1.006 163 R CA -0.267 55.837 56.100 0.006 0.000 0.880 163 R CB 0.839 31.142 30.300 0.005 0.000 1.077 163 R HN 0.758 nan 8.270 nan 0.000 0.454 164 V N -1.473 118.446 119.914 0.009 0.000 3.160 164 V HA 0.541 4.663 4.120 0.004 0.000 0.310 164 V C -0.569 175.525 176.094 -0.001 0.000 1.181 164 V CA -1.238 61.081 62.300 0.030 0.000 1.047 164 V CB 2.231 34.058 31.823 0.007 0.000 1.068 164 V HN 0.741 nan 8.190 nan 0.000 0.441 165 D N 0.271 120.681 120.400 0.017 0.000 2.478 165 D HA 0.500 5.143 4.640 0.004 0.000 0.263 165 D C 1.052 177.335 176.300 -0.030 0.000 1.153 165 D CA -0.336 53.664 54.000 -0.000 0.000 1.038 165 D CB 1.159 41.972 40.800 0.022 0.000 1.120 165 D HN 0.237 nan 8.370 nan 0.000 0.564 166 V N 0.195 120.092 119.914 -0.028 0.000 2.332 166 V HA -0.239 3.884 4.120 0.004 0.000 0.248 166 V C 1.589 177.656 176.094 -0.046 0.000 1.055 166 V CA 2.161 64.436 62.300 -0.042 0.000 1.038 166 V CB -0.631 31.177 31.823 -0.026 0.000 0.651 166 V HN 0.546 nan 8.190 nan 0.000 0.450 167 D N -0.381 120.009 120.400 -0.017 0.000 2.097 167 D HA -0.172 4.470 4.640 0.004 0.000 0.195 167 D C 2.395 178.677 176.300 -0.031 0.000 0.989 167 D CA 1.342 55.341 54.000 -0.001 0.000 0.827 167 D CB -0.201 40.624 40.800 0.042 0.000 0.966 167 D HN 0.559 nan 8.370 nan 0.000 0.456 168 Q N 0.379 120.157 119.800 -0.036 0.000 2.079 168 Q HA -0.056 4.286 4.340 0.004 0.000 0.200 168 Q C 2.279 177.941 176.000 -0.564 0.000 0.974 168 Q CA 1.298 56.992 55.803 -0.182 0.000 0.840 168 Q CB -0.147 28.626 28.738 0.059 0.000 0.898 168 Q HN 0.193 nan 8.270 nan 0.000 0.430 169 A N 0.766 123.381 122.820 -0.342 0.000 1.892 169 A HA -0.190 4.133 4.320 0.004 0.000 0.218 169 A C 2.402 179.870 177.584 -0.193 0.000 1.188 169 A CA 1.697 53.556 52.037 -0.296 0.000 0.631 169 A CB -0.984 17.898 19.000 -0.196 0.000 0.822 169 A HN 0.219 nan 8.150 nan 0.000 0.447 170 V N -0.281 119.548 119.914 -0.141 0.000 2.287 170 V HA -0.271 3.851 4.120 0.004 0.000 0.248 170 V C 3.067 179.104 176.094 -0.094 0.000 1.053 170 V CA 2.123 64.376 62.300 -0.079 0.000 1.027 170 V CB -1.177 30.619 31.823 -0.044 0.000 0.646 170 V HN 0.646 nan 8.190 nan 0.000 0.447 171 A N -0.957 121.765 122.820 -0.162 0.000 1.972 171 A HA -0.233 4.089 4.320 0.004 0.000 0.219 171 A C 2.092 179.489 177.584 -0.313 0.000 1.169 171 A CA 1.921 53.870 52.037 -0.147 0.000 0.635 171 A CB -0.698 18.320 19.000 0.029 0.000 0.810 171 A HN 0.566 nan 8.150 nan 0.000 0.446 172 F N 0.956 120.442 119.950 -0.775 0.000 2.102 172 F HA -0.077 4.452 4.527 0.004 0.000 0.298 172 F C 2.519 178.315 175.800 -0.007 0.000 1.105 172 F CA 1.397 59.107 58.000 -0.483 0.000 1.239 172 F CB -0.363 38.296 39.000 -0.568 0.000 0.991 172 F HN 0.253 nan 8.300 nan 0.000 0.474 173 A N 0.446 123.360 122.820 0.156 0.000 1.908 173 A HA -0.122 4.201 4.320 0.004 0.000 0.218 173 A C 2.348 179.962 177.584 0.050 0.000 1.181 173 A CA 1.928 54.049 52.037 0.141 0.000 0.627 173 A CB -1.598 17.451 19.000 0.082 0.000 0.818 173 A HN 0.525 nan 8.150 nan 0.000 0.445 174 A N -0.547 122.275 122.820 0.004 0.000 2.014 174 A HA 0.301 4.624 4.320 0.004 0.000 0.218 174 A C 2.355 179.913 177.584 -0.042 0.000 1.163 174 A CA 1.594 53.627 52.037 -0.007 0.000 0.652 174 A CB -0.739 18.262 19.000 0.002 0.000 0.808 174 A HN 1.030 nan 8.150 nan 0.000 0.449 175 A N -1.068 121.704 122.820 -0.080 0.000 2.067 175 A HA -0.063 4.260 4.320 0.004 0.000 0.219 175 A C 1.488 178.797 177.584 -0.459 0.000 1.158 175 A CA 1.390 53.311 52.037 -0.194 0.000 0.661 175 A CB -0.635 18.278 19.000 -0.145 0.000 0.801 175 A HN 0.631 nan 8.150 nan 0.000 0.452 176 H N -1.620 117.330 119.070 -0.199 0.000 2.505 176 H HA 0.394 4.953 4.556 0.004 0.000 0.289 176 H C 1.377 176.657 175.328 -0.080 0.000 1.052 176 H CA 0.449 56.397 56.048 -0.167 0.000 1.156 176 H CB 0.245 29.872 29.762 -0.225 0.000 1.507 176 H HN 0.525 nan 8.280 nan 0.000 0.548 177 G N 0.021 108.798 108.800 -0.040 0.000 2.176 177 G HA2 -0.251 3.711 3.960 0.004 0.000 0.232 177 G HA3 -0.251 3.711 3.960 0.004 0.000 0.232 177 G C -0.197 174.706 174.900 0.005 0.000 0.986 177 G CA -0.361 44.730 45.100 -0.014 0.000 0.643 177 G HN 0.143 nan 8.290 nan 0.000 0.522 178 L N 0.829 122.062 121.223 0.017 0.000 2.375 178 L HA 0.621 4.963 4.340 0.004 0.000 0.271 178 L C 0.717 177.593 176.870 0.009 0.000 1.107 178 L CA -0.510 54.341 54.840 0.019 0.000 0.806 178 L CB 1.464 43.541 42.059 0.030 0.000 1.146 178 L HN 0.228 nan 8.230 nan 0.000 0.447 179 C N 4.391 123.696 119.300 0.008 0.000 2.251 179 C HA 0.571 5.033 4.460 0.004 0.000 0.323 179 C C 0.281 175.274 174.990 0.005 0.000 1.241 179 C CA -0.931 58.089 59.018 0.005 0.000 1.601 179 C CB -0.300 27.442 27.740 0.003 0.000 2.251 179 C HN 0.533 nan 8.230 nan 0.000 0.488 180 L N 3.292 124.518 121.223 0.005 0.000 2.416 180 L HA 0.887 5.229 4.340 0.004 0.000 0.262 180 L C 0.536 177.408 176.870 0.004 0.000 1.093 180 L CA 0.571 55.414 54.840 0.004 0.000 0.801 180 L CB 0.960 43.022 42.059 0.004 0.000 1.191 180 L HN 0.864 nan 8.230 nan 0.000 0.459 181 A N 0.000 122.822 122.820 0.004 0.000 2.254 181 A HA 0.000 4.322 4.320 0.004 0.000 0.244 181 A CA 0.000 nan 52.037 nan 0.000 0.836 181 A CB 0.000 19.002 19.000 0.004 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486