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 2dyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLVEIGRFG APYALKGGLR FRGEPVVLHL ERVYVEGHGW RAIEDLYRVG DATA SEQUENCE EELVVHLAGV TDRTLAEALV GLRVYAEVAD LPPLEEGRYY YFALIGLPVY DATA SEQUENCE VEGRQVGEVV DILDAGAQDV LIIRGVGERL RDRAERLVPL QAPYVRVEEG DATA SEQUENCE SIHVDPIPGL FD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 R N 1.852 122.377 120.500 0.042 0.000 2.572 2 R HA 0.632 4.968 4.340 -0.007 0.000 0.273 2 R C -2.430 173.897 176.300 0.044 0.000 1.168 2 R CA -0.470 55.647 56.100 0.029 0.000 1.021 2 R CB 1.565 31.899 30.300 0.055 0.000 1.249 2 R HN 0.754 nan 8.270 nan 0.000 0.423 3 L N 4.987 126.205 121.223 -0.008 0.000 2.307 3 L HA 0.634 4.969 4.340 -0.007 0.000 0.282 3 L C -0.115 176.869 176.870 0.188 0.000 1.051 3 L CA -1.065 53.798 54.840 0.039 0.000 0.804 3 L CB 1.779 43.722 42.059 -0.193 0.000 1.197 3 L HN 0.447 nan 8.230 nan 0.000 0.431 4 V N -0.450 119.642 119.914 0.297 0.000 2.656 4 V HA 0.445 4.561 4.120 -0.007 0.000 0.307 4 V C -0.351 175.891 176.094 0.246 0.000 1.051 4 V CA -0.946 61.549 62.300 0.325 0.000 0.893 4 V CB 1.722 33.746 31.823 0.335 0.000 0.999 4 V HN 0.816 nan 8.190 nan 0.000 0.426 5 E N 2.959 123.201 120.200 0.070 0.000 2.366 5 E HA 0.265 4.610 4.350 -0.007 0.000 0.266 5 E C 0.578 177.010 176.600 -0.280 0.000 1.015 5 E CA 0.152 56.302 56.400 -0.416 0.000 0.906 5 E CB 0.976 30.443 29.700 -0.388 0.000 0.979 5 E HN 0.880 nan 8.360 nan 0.000 0.443 6 I N 1.221 121.567 120.570 -0.374 0.000 4.139 6 I HA 0.511 4.676 4.170 -0.007 0.000 0.335 6 I C 0.654 176.626 176.117 -0.242 0.000 1.327 6 I CA -0.221 60.829 61.300 -0.417 0.000 1.112 6 I CB 0.815 38.582 38.000 -0.389 0.000 1.058 6 I HN 0.510 nan 8.210 nan 0.000 0.396 7 G N 1.182 109.797 108.800 -0.307 0.000 2.325 7 G HA2 0.536 4.492 3.960 -0.007 0.000 0.295 7 G HA3 0.536 4.492 3.960 -0.007 0.000 0.295 7 G C -1.678 172.897 174.900 -0.541 0.000 1.274 7 G CA -1.030 43.740 45.100 -0.549 0.000 0.857 7 G HN 0.125 nan 8.290 nan 0.000 0.499 8 R N -1.020 119.067 120.500 -0.688 0.000 2.698 8 R HA 0.521 4.857 4.340 -0.007 0.000 0.275 8 R C -1.425 174.595 176.300 -0.466 0.000 1.001 8 R CA -0.727 55.084 56.100 -0.481 0.000 0.896 8 R CB 1.982 32.109 30.300 -0.288 0.000 1.218 8 R HN 0.302 nan 8.270 nan 0.000 0.462 9 F N 0.444 120.327 119.950 -0.111 0.000 2.399 9 F HA 0.408 4.929 4.527 -0.010 0.000 0.342 9 F C 1.374 177.122 175.800 -0.087 0.000 1.106 9 F CA 0.305 58.264 58.000 -0.068 0.000 1.196 9 F CB 0.976 39.962 39.000 -0.024 0.000 1.163 9 F HN 0.624 nan 8.300 nan 0.000 0.547 10 G N 0.550 109.439 108.800 0.148 0.000 2.782 10 G HA2 0.619 4.575 3.960 -0.007 0.000 0.201 10 G HA3 0.619 4.575 3.960 -0.007 0.000 0.201 10 G C -0.786 174.152 174.900 0.062 0.000 1.374 10 G CA -0.457 44.678 45.100 0.057 0.000 1.039 10 G HN 0.851 nan 8.290 nan 0.000 0.576 11 A N 0.003 122.846 122.820 0.039 0.000 2.366 11 A HA 0.627 4.943 4.320 -0.007 0.000 0.249 11 A C -2.245 175.354 177.584 0.025 0.000 1.084 11 A CA -0.788 51.263 52.037 0.024 0.000 0.794 11 A CB -0.060 18.954 19.000 0.023 0.000 1.034 11 A HN 0.376 nan 8.150 nan 0.000 0.491 12 P HA 0.174 nan 4.420 nan 0.000 0.271 12 P C -1.157 176.177 177.300 0.055 0.000 1.218 12 P CA 0.384 63.477 63.100 -0.011 0.000 0.780 12 P CB 0.205 31.878 31.700 -0.046 0.000 0.901 13 Y N 3.438 123.704 120.300 -0.056 0.000 2.331 13 Y HA 0.511 5.056 4.550 -0.008 0.000 0.338 13 Y C 0.640 176.551 175.900 0.018 0.000 0.992 13 Y CA 0.116 58.212 58.100 -0.006 0.000 1.121 13 Y CB 0.508 38.975 38.460 0.012 0.000 1.184 13 Y HN 0.888 nan 8.280 nan 0.000 0.469 14 A N 3.651 126.181 122.820 -0.483 0.000 5.949 14 A HA -0.290 4.025 4.320 -0.007 0.000 0.275 14 A C 0.173 177.702 177.584 -0.093 0.000 2.055 14 A CA 1.337 53.182 52.037 -0.321 0.000 0.713 14 A CB -1.401 17.441 19.000 -0.263 0.000 1.146 14 A HN 0.959 nan 8.150 nan 0.000 0.370 15 L N -1.225 119.981 121.223 -0.029 0.000 2.731 15 L HA 0.213 4.549 4.340 -0.007 0.000 0.240 15 L C 1.606 178.497 176.870 0.034 0.000 1.120 15 L CA 0.809 55.647 54.840 -0.004 0.000 0.913 15 L CB -0.137 41.914 42.059 -0.012 0.000 1.213 15 L HN 0.643 nan 8.230 nan 0.000 0.515 16 K N 0.660 121.117 120.400 0.094 0.000 2.446 16 K HA 0.288 4.603 4.320 -0.007 0.000 0.203 16 K C 1.129 177.805 176.600 0.128 0.000 1.027 16 K CA 0.501 56.863 56.287 0.125 0.000 1.166 16 K CB 0.587 33.195 32.500 0.180 0.000 0.869 16 K HN 0.291 nan 8.250 nan 0.000 0.504 17 G N 0.771 109.598 108.800 0.045 0.000 2.194 17 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.236 17 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.236 17 G C 0.490 175.278 174.900 -0.187 0.000 0.987 17 G CA -0.326 44.751 45.100 -0.037 0.000 0.635 17 G HN 0.496 nan 8.290 nan 0.000 0.520 18 G N -0.283 108.331 108.800 -0.310 0.000 2.559 18 G HA2 0.488 4.443 3.960 -0.007 0.000 0.235 18 G HA3 0.488 4.443 3.960 -0.007 0.000 0.235 18 G C -0.113 174.603 174.900 -0.307 0.000 1.266 18 G CA 0.145 44.793 45.100 -0.753 0.000 0.847 18 G HN 0.835 nan 8.290 nan 0.000 0.583 19 L N 0.952 121.983 121.223 -0.319 0.000 2.381 19 L HA 0.443 4.779 4.340 -0.007 0.000 0.268 19 L C 0.631 177.486 176.870 -0.026 0.000 0.997 19 L CA -0.888 53.841 54.840 -0.186 0.000 0.818 19 L CB 2.298 44.089 42.059 -0.445 0.000 1.310 19 L HN 0.522 nan 8.230 nan 0.000 0.416 20 R N 1.534 122.070 120.500 0.060 0.000 2.590 20 R HA 0.285 4.621 4.340 -0.007 0.000 0.274 20 R C -1.085 175.345 176.300 0.217 0.000 1.061 20 R CA 0.011 56.161 56.100 0.084 0.000 1.081 20 R CB 0.638 30.980 30.300 0.070 0.000 0.984 20 R HN 0.335 nan 8.270 nan 0.000 0.448 21 F N 2.420 122.383 119.950 0.022 0.000 2.493 21 F HA 0.389 4.911 4.527 -0.009 0.000 0.329 21 F C -0.585 175.177 175.800 -0.063 0.000 1.126 21 F CA -0.832 57.175 58.000 0.012 0.000 0.937 21 F CB 1.196 40.182 39.000 -0.025 0.000 1.146 21 F HN 0.248 nan 8.300 nan 0.000 0.442 22 R N 5.001 124.984 120.500 -0.862 0.000 2.337 22 R HA 0.713 5.049 4.340 -0.007 0.000 0.319 22 R C -0.169 175.531 176.300 -1.000 0.000 0.954 22 R CA -0.491 55.212 56.100 -0.661 0.000 0.840 22 R CB 1.248 31.325 30.300 -0.372 0.000 1.164 22 R HN 1.026 nan 8.270 nan 0.000 0.472 23 G N 1.938 110.317 108.800 -0.701 0.000 2.491 23 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.183 23 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.183 23 G C -1.379 173.470 174.900 -0.084 0.000 1.221 23 G CA -0.802 44.006 45.100 -0.488 0.000 0.996 23 G HN 0.319 nan 8.290 nan 0.000 0.474 24 E N 1.931 122.135 120.200 0.006 0.000 2.316 24 E HA 0.248 4.593 4.350 -0.007 0.000 0.275 24 E C -1.499 175.153 176.600 0.088 0.000 1.029 24 E CA -1.446 54.947 56.400 -0.012 0.000 0.871 24 E CB 1.921 31.415 29.700 -0.344 0.000 1.022 24 E HN 0.181 nan 8.360 nan 0.000 0.418 25 P HA -0.115 nan 4.420 nan 0.000 0.225 25 P C 1.410 178.700 177.300 -0.016 0.000 1.148 25 P CA 0.411 63.533 63.100 0.036 0.000 0.779 25 P CB 0.259 31.991 31.700 0.054 0.000 0.780 26 V N 0.314 120.255 119.914 0.046 0.000 2.828 26 V HA -0.175 3.941 4.120 -0.007 0.000 0.260 26 V C 2.307 178.360 176.094 -0.068 0.000 1.101 26 V CA 1.403 63.764 62.300 0.101 0.000 1.123 26 V CB -0.973 30.925 31.823 0.126 0.000 0.704 26 V HN -0.035 nan 8.190 nan 0.000 0.493 27 V N -0.159 119.634 119.914 -0.200 0.000 2.568 27 V HA -0.221 3.894 4.120 -0.007 0.000 0.253 27 V C 2.155 178.069 176.094 -0.299 0.000 1.072 27 V CA 2.315 64.410 62.300 -0.342 0.000 1.084 27 V CB -0.318 31.041 31.823 -0.773 0.000 0.676 27 V HN 0.631 nan 8.190 nan 0.000 0.469 28 L N -0.423 120.603 121.223 -0.328 0.000 2.265 28 L HA -0.121 4.215 4.340 -0.007 0.000 0.215 28 L C 2.116 178.738 176.870 -0.413 0.000 1.117 28 L CA 1.176 55.788 54.840 -0.381 0.000 0.782 28 L CB -0.606 41.197 42.059 -0.426 0.000 0.914 28 L HN 0.472 nan 8.230 nan 0.000 0.441 29 H N -0.965 118.081 119.070 -0.041 0.000 2.551 29 H HA 0.316 4.868 4.556 -0.008 0.000 0.271 29 H C 0.488 175.800 175.328 -0.027 0.000 0.984 29 H CA -0.019 56.018 56.048 -0.018 0.000 1.164 29 H CB 0.210 29.979 29.762 0.012 0.000 1.437 29 H HN 0.238 nan 8.280 nan 0.000 0.550 30 L N 0.497 121.723 121.223 0.006 0.000 2.375 30 L HA 0.229 4.565 4.340 -0.007 0.000 0.268 30 L C 1.042 177.899 176.870 -0.023 0.000 1.058 30 L CA -0.300 54.540 54.840 -0.001 0.000 0.803 30 L CB 1.492 43.539 42.059 -0.021 0.000 1.212 30 L HN 0.051 nan 8.230 nan 0.000 0.451 31 E N 0.649 120.832 120.200 -0.027 0.000 2.490 31 E HA 0.119 4.464 4.350 -0.007 0.000 0.209 31 E C -0.400 176.166 176.600 -0.057 0.000 0.971 31 E CA -0.077 56.297 56.400 -0.044 0.000 0.988 31 E CB 0.907 30.573 29.700 -0.058 0.000 1.029 31 E HN 0.499 nan 8.360 nan 0.000 0.496 32 R N 0.111 120.583 120.500 -0.047 0.000 2.663 32 R HA 0.579 4.915 4.340 -0.007 0.000 0.267 32 R C -1.091 175.352 176.300 0.238 0.000 1.038 32 R CA -0.937 55.161 56.100 -0.004 0.000 0.886 32 R CB 1.458 31.564 30.300 -0.324 0.000 1.249 32 R HN -0.069 nan 8.270 nan 0.000 0.463 33 V N -1.238 118.944 119.914 0.447 0.000 2.925 33 V HA 0.544 4.660 4.120 -0.007 0.000 0.311 33 V C -1.246 175.203 176.094 0.592 0.000 1.104 33 V CA -1.142 61.468 62.300 0.516 0.000 0.954 33 V CB 1.718 33.667 31.823 0.211 0.000 1.022 33 V HN 0.815 nan 8.190 nan 0.000 0.427 34 Y N 2.826 123.222 120.300 0.161 0.000 2.313 34 Y HA 0.721 5.263 4.550 -0.014 0.000 0.332 34 Y C -0.350 175.622 175.900 0.119 0.000 1.071 34 Y CA -0.462 57.557 58.100 -0.135 0.000 1.169 34 Y CB 1.549 39.651 38.460 -0.595 0.000 1.192 34 Y HN 0.640 nan 8.280 nan 0.000 0.487 35 V N 6.870 126.452 119.914 -0.554 0.000 2.398 35 V HA 0.131 4.246 4.120 -0.007 0.000 0.286 35 V C -0.091 175.725 176.094 -0.464 0.000 1.026 35 V CA -1.230 60.929 62.300 -0.235 0.000 0.868 35 V CB 1.341 33.172 31.823 0.013 0.000 0.982 35 V HN 0.826 nan 8.190 nan 0.000 0.443 36 E N 3.587 123.769 120.200 -0.029 0.000 2.966 36 E HA 0.037 4.382 4.350 -0.007 0.000 0.254 36 E C 1.353 178.007 176.600 0.091 0.000 0.923 36 E CA 1.086 57.552 56.400 0.110 0.000 0.960 36 E CB -0.004 29.836 29.700 0.234 0.000 0.901 36 E HN 1.139 nan 8.360 nan 0.000 0.525 37 G N 4.307 113.124 108.800 0.028 0.000 2.196 37 G HA2 -0.337 3.618 3.960 -0.007 0.000 0.268 37 G HA3 -0.337 3.618 3.960 -0.007 0.000 0.268 37 G C 0.441 175.163 174.900 -0.296 0.000 0.975 37 G CA 0.949 46.011 45.100 -0.064 0.000 0.648 37 G HN 0.811 nan 8.290 nan 0.000 0.538 38 H N -0.720 118.240 119.070 -0.184 0.000 3.457 38 H HA 0.489 5.047 4.556 0.003 0.000 0.255 38 H C 1.450 176.684 175.328 -0.156 0.000 1.082 38 H CA 1.130 57.095 56.048 -0.139 0.000 1.189 38 H CB 1.099 30.801 29.762 -0.100 0.000 1.511 38 H HN 1.444 nan 8.280 nan 0.000 0.527 39 G N -0.086 108.542 108.800 -0.286 0.000 2.655 39 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.680 39 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.680 39 G C -0.821 174.067 174.900 -0.021 0.000 1.302 39 G CA -0.688 44.392 45.100 -0.033 0.000 0.872 39 G HN 0.245 nan 8.290 nan 0.000 0.540 40 W N 0.380 121.796 121.300 0.194 0.000 2.209 40 W HA 0.556 5.215 4.660 -0.002 0.000 0.344 40 W C 1.032 177.597 176.519 0.077 0.000 1.285 40 W CA -0.163 57.275 57.345 0.156 0.000 1.267 40 W CB 0.507 30.055 29.460 0.147 0.000 1.167 40 W HN 0.382 nan 8.180 nan 0.000 0.574 41 R N 2.098 122.850 120.500 0.419 0.000 2.538 41 R HA 0.484 4.819 4.340 -0.007 0.000 0.292 41 R C -0.488 175.915 176.300 0.171 0.000 1.008 41 R CA -1.115 55.116 56.100 0.220 0.000 0.896 41 R CB 1.297 31.692 30.300 0.159 0.000 1.187 41 R HN 0.529 nan 8.270 nan 0.000 0.440 42 A N 3.931 126.802 122.820 0.085 0.000 2.407 42 A HA 0.415 4.730 4.320 -0.007 0.000 0.248 42 A C 0.335 177.943 177.584 0.039 0.000 1.082 42 A CA -0.304 51.748 52.037 0.025 0.000 0.785 42 A CB 0.170 19.167 19.000 -0.005 0.000 1.020 42 A HN 0.689 nan 8.150 nan 0.000 0.489 43 I N 2.338 122.920 120.570 0.020 0.000 2.337 43 I HA 0.111 4.277 4.170 -0.007 0.000 0.291 43 I C 0.885 177.012 176.117 0.018 0.000 1.046 43 I CA -0.095 61.217 61.300 0.019 0.000 1.324 43 I CB 0.974 38.965 38.000 -0.014 0.000 1.409 43 I HN 0.800 nan 8.210 nan 0.000 0.494 44 E N 3.519 123.743 120.200 0.040 0.000 2.190 44 E HA 0.024 4.369 4.350 -0.007 0.000 0.191 44 E C -0.126 176.492 176.600 0.031 0.000 0.978 44 E CA 0.681 57.101 56.400 0.033 0.000 0.839 44 E CB 0.296 30.023 29.700 0.045 0.000 0.787 44 E HN 0.602 nan 8.360 nan 0.000 0.473 45 D N -0.779 119.658 120.400 0.062 0.000 2.648 45 D HA 0.380 5.016 4.640 -0.007 0.000 0.244 45 D C -1.936 174.403 176.300 0.065 0.000 1.244 45 D CA -0.662 53.373 54.000 0.059 0.000 0.772 45 D CB 1.264 42.073 40.800 0.015 0.000 1.379 45 D HN -0.114 nan 8.370 nan 0.000 0.428 46 L N 0.106 121.343 121.223 0.024 0.000 2.622 46 L HA 0.880 5.216 4.340 -0.007 0.000 0.258 46 L C -1.348 175.459 176.870 -0.105 0.000 0.996 46 L CA -1.185 53.557 54.840 -0.163 0.000 0.858 46 L CB 0.706 42.659 42.059 -0.177 0.000 1.449 46 L HN 0.502 nan 8.230 nan 0.000 0.411 47 Y N -2.374 117.912 120.300 -0.023 0.000 2.732 47 Y HA 0.775 5.321 4.550 -0.006 0.000 0.342 47 Y C -1.020 174.842 175.900 -0.063 0.000 1.203 47 Y CA -1.425 56.650 58.100 -0.042 0.000 1.092 47 Y CB 1.150 39.589 38.460 -0.034 0.000 1.345 47 Y HN 0.652 nan 8.280 nan 0.000 0.458 48 R N 0.938 121.521 120.500 0.139 0.000 2.428 48 R HA 0.806 5.142 4.340 -0.007 0.000 0.294 48 R C -1.534 174.841 176.300 0.126 0.000 1.000 48 R CA -1.231 54.911 56.100 0.070 0.000 0.960 48 R CB 2.126 32.451 30.300 0.042 0.000 1.076 48 R HN 0.547 nan 8.270 nan 0.000 0.475 49 V N 2.785 122.734 119.914 0.058 0.000 2.462 49 V HA 0.365 4.480 4.120 -0.007 0.000 0.288 49 V C 0.770 176.891 176.094 0.044 0.000 1.020 49 V CA 0.025 62.359 62.300 0.058 0.000 0.857 49 V CB 0.944 32.777 31.823 0.017 0.000 1.013 49 V HN 1.143 nan 8.190 nan 0.000 0.431 50 G N 4.927 113.755 108.800 0.047 0.000 2.591 50 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.298 50 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.298 50 G C 0.498 175.416 174.900 0.030 0.000 1.195 50 G CA 0.792 45.916 45.100 0.040 0.000 0.989 50 G HN 0.680 nan 8.290 nan 0.000 0.551 51 E N 1.703 121.919 120.200 0.027 0.000 2.463 51 E HA 0.210 4.556 4.350 -0.007 0.000 0.193 51 E C 0.716 177.324 176.600 0.013 0.000 1.041 51 E CA 0.116 56.528 56.400 0.019 0.000 0.879 51 E CB 0.317 30.027 29.700 0.017 0.000 0.997 51 E HN 0.606 nan 8.360 nan 0.000 0.478 52 E N 0.737 120.942 120.200 0.010 0.000 2.254 52 E HA 0.533 4.878 4.350 -0.007 0.000 0.258 52 E C -0.818 175.766 176.600 -0.026 0.000 1.033 52 E CA -0.719 55.678 56.400 -0.006 0.000 0.893 52 E CB 1.934 31.629 29.700 -0.008 0.000 1.204 52 E HN -0.053 nan 8.360 nan 0.000 0.425 53 L N 1.260 122.466 121.223 -0.029 0.000 2.410 53 L HA 0.456 4.792 4.340 -0.007 0.000 0.270 53 L C -1.606 175.189 176.870 -0.125 0.000 0.983 53 L CA -0.778 54.028 54.840 -0.056 0.000 0.822 53 L CB 1.776 43.871 42.059 0.060 0.000 1.285 53 L HN 0.266 nan 8.230 nan 0.000 0.409 54 V N 4.979 124.679 119.914 -0.356 0.000 2.604 54 V HA 0.567 4.683 4.120 -0.007 0.000 0.305 54 V C -0.549 175.254 176.094 -0.485 0.000 1.043 54 V CA -0.606 61.414 62.300 -0.467 0.000 0.888 54 V CB 2.129 33.482 31.823 -0.783 0.000 0.995 54 V HN 0.453 nan 8.190 nan 0.000 0.429 55 V N 3.989 123.736 119.914 -0.279 0.000 2.604 55 V HA 0.507 4.623 4.120 -0.007 0.000 0.305 55 V C -0.633 175.311 176.094 -0.250 0.000 1.043 55 V CA -0.691 61.498 62.300 -0.185 0.000 0.888 55 V CB 1.896 33.711 31.823 -0.013 0.000 0.995 55 V HN 0.819 nan 8.190 nan 0.000 0.429 56 H N 5.116 124.120 119.070 -0.109 0.000 2.551 56 H HA 0.519 5.071 4.556 -0.007 0.000 0.321 56 H C -0.843 174.459 175.328 -0.043 0.000 1.028 56 H CA -0.366 55.648 56.048 -0.057 0.000 1.215 56 H CB 1.881 31.644 29.762 0.001 0.000 1.414 56 H HN 0.408 nan 8.280 nan 0.000 0.480 57 L N 2.011 123.238 121.223 0.008 0.000 2.325 57 L HA 0.404 4.739 4.340 -0.007 0.000 0.279 57 L C 0.766 177.654 176.870 0.029 0.000 1.054 57 L CA -1.053 53.795 54.840 0.015 0.000 0.804 57 L CB 1.333 43.372 42.059 -0.032 0.000 1.200 57 L HN 0.594 nan 8.230 nan 0.000 0.436 58 A N 1.878 124.722 122.820 0.039 0.000 2.566 58 A HA 0.366 4.681 4.320 -0.007 0.000 0.245 58 A C 1.259 178.859 177.584 0.028 0.000 1.056 58 A CA 0.793 52.851 52.037 0.035 0.000 0.757 58 A CB -0.407 18.615 19.000 0.036 0.000 0.979 58 A HN 1.181 nan 8.150 nan 0.000 0.508 59 G N 0.905 109.720 108.800 0.025 0.000 2.184 59 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.264 59 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.264 59 G C 0.198 175.099 174.900 0.002 0.000 0.975 59 G CA 0.289 45.399 45.100 0.018 0.000 0.642 59 G HN 1.589 nan 8.290 nan 0.000 0.536 60 V N 2.333 122.243 119.914 -0.008 0.000 2.239 60 V HA 0.498 4.614 4.120 -0.007 0.000 0.267 60 V C 1.147 177.236 176.094 -0.009 0.000 1.056 60 V CA 0.588 62.863 62.300 -0.042 0.000 0.830 60 V CB 0.742 32.499 31.823 -0.111 0.000 1.090 60 V HN 0.605 nan 8.190 nan 0.000 0.459 61 T N -1.203 113.353 114.554 0.004 0.000 3.092 61 T HA 0.332 4.678 4.350 -0.007 0.000 0.258 61 T C 0.041 174.755 174.700 0.023 0.000 1.031 61 T CA 0.039 62.157 62.100 0.030 0.000 0.925 61 T CB -0.132 68.752 68.868 0.028 0.000 1.036 61 T HN 0.707 nan 8.240 nan 0.000 0.544 62 D N -0.954 119.446 120.400 -0.000 0.000 2.665 62 D HA 0.338 4.973 4.640 -0.007 0.000 0.287 62 D C 0.726 177.011 176.300 -0.026 0.000 1.266 62 D CA -1.119 52.879 54.000 -0.004 0.000 0.830 62 D CB 0.883 41.681 40.800 -0.003 0.000 1.356 62 D HN -0.204 nan 8.370 nan 0.000 0.437 63 R N -0.650 119.835 120.500 -0.025 0.000 2.120 63 R HA -0.051 4.284 4.340 -0.007 0.000 0.234 63 R C 1.373 177.649 176.300 -0.041 0.000 1.123 63 R CA 1.840 57.917 56.100 -0.037 0.000 0.975 63 R CB -0.558 29.723 30.300 -0.032 0.000 0.866 63 R HN 0.549 nan 8.270 nan 0.000 0.446 64 T N 1.597 116.133 114.554 -0.030 0.000 2.777 64 T HA -0.068 4.278 4.350 -0.007 0.000 0.266 64 T C 1.893 176.571 174.700 -0.037 0.000 1.040 64 T CA 1.010 63.094 62.100 -0.027 0.000 1.141 64 T CB -0.105 68.753 68.868 -0.016 0.000 0.868 64 T HN 0.128 nan 8.240 nan 0.000 0.444 65 L N 0.743 121.941 121.223 -0.042 0.000 2.093 65 L HA -0.024 4.311 4.340 -0.007 0.000 0.208 65 L C 2.994 179.802 176.870 -0.102 0.000 1.085 65 L CA 1.056 55.862 54.840 -0.057 0.000 0.755 65 L CB -0.620 41.411 42.059 -0.048 0.000 0.904 65 L HN 0.226 nan 8.230 nan 0.000 0.435 66 A N -0.416 122.337 122.820 -0.112 0.000 1.898 66 A HA -0.173 4.143 4.320 -0.007 0.000 0.216 66 A C 2.226 179.722 177.584 -0.147 0.000 1.181 66 A CA 1.286 53.222 52.037 -0.169 0.000 0.620 66 A CB -0.330 18.577 19.000 -0.155 0.000 0.819 66 A HN 0.319 nan 8.150 nan 0.000 0.442 67 E N 0.046 120.192 120.200 -0.089 0.000 2.160 67 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 67 E C 2.225 178.790 176.600 -0.058 0.000 0.991 67 E CA 1.151 57.515 56.400 -0.061 0.000 0.810 67 E CB -0.524 29.154 29.700 -0.036 0.000 0.742 67 E HN 0.590 nan 8.360 nan 0.000 0.466 68 A N 0.682 123.462 122.820 -0.066 0.000 2.076 68 A HA -0.118 4.197 4.320 -0.007 0.000 0.220 68 A C 2.086 179.611 177.584 -0.098 0.000 1.160 68 A CA 0.936 52.943 52.037 -0.050 0.000 0.653 68 A CB -0.345 18.635 19.000 -0.033 0.000 0.801 68 A HN 0.191 nan 8.150 nan 0.000 0.455 69 L N -0.460 120.667 121.223 -0.160 0.000 2.693 69 L HA 0.144 4.480 4.340 -0.007 0.000 0.235 69 L C -0.018 176.856 176.870 0.006 0.000 1.127 69 L CA -0.420 54.324 54.840 -0.159 0.000 0.914 69 L CB 0.234 42.096 42.059 -0.327 0.000 1.193 69 L HN 0.004 nan 8.230 nan 0.000 0.502 70 V N 1.530 121.435 119.914 -0.014 0.000 2.617 70 V HA 0.157 4.272 4.120 -0.007 0.000 0.304 70 V C 1.497 177.638 176.094 0.077 0.000 1.040 70 V CA 1.334 63.662 62.300 0.047 0.000 1.149 70 V CB 0.371 32.200 31.823 0.009 0.000 0.914 70 V HN 0.669 nan 8.190 nan 0.000 0.487 71 G N 3.682 112.541 108.800 0.098 0.000 2.234 71 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.260 71 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.260 71 G C 0.122 175.053 174.900 0.052 0.000 0.987 71 G CA 0.169 45.299 45.100 0.050 0.000 0.625 71 G HN 0.583 nan 8.290 nan 0.000 0.532 72 L N 0.901 122.192 121.223 0.113 0.000 2.439 72 L HA 0.433 4.769 4.340 -0.007 0.000 0.269 72 L C 1.375 178.240 176.870 -0.009 0.000 1.179 72 L CA -0.700 54.199 54.840 0.099 0.000 0.828 72 L CB 0.489 42.646 42.059 0.163 0.000 1.106 72 L HN 0.153 nan 8.230 nan 0.000 0.467 73 R N 1.286 121.785 120.500 -0.002 0.000 2.594 73 R HA 0.432 4.768 4.340 -0.007 0.000 0.272 73 R C -0.875 175.335 176.300 -0.151 0.000 1.074 73 R CA -0.464 55.557 56.100 -0.133 0.000 1.105 73 R CB 0.990 31.240 30.300 -0.084 0.000 1.008 73 R HN 0.319 nan 8.270 nan 0.000 0.472 74 V N 3.243 122.932 119.914 -0.375 0.000 2.604 74 V HA 0.400 4.516 4.120 -0.007 0.000 0.305 74 V C -1.025 174.849 176.094 -0.367 0.000 1.043 74 V CA -0.779 61.371 62.300 -0.250 0.000 0.888 74 V CB 1.343 32.983 31.823 -0.305 0.000 0.995 74 V HN 0.599 nan 8.190 nan 0.000 0.429 75 Y N 1.683 122.012 120.300 0.049 0.000 2.536 75 Y HA 0.814 5.362 4.550 -0.004 0.000 0.347 75 Y C 0.317 176.273 175.900 0.093 0.000 1.000 75 Y CA -0.781 57.361 58.100 0.069 0.000 1.051 75 Y CB 2.224 40.744 38.460 0.099 0.000 1.259 75 Y HN 0.734 nan 8.280 nan 0.000 0.468 76 A N 1.242 124.204 122.820 0.237 0.000 2.356 76 A HA 0.636 4.952 4.320 -0.007 0.000 0.323 76 A C -1.018 176.727 177.584 0.269 0.000 1.119 76 A CA -0.776 51.410 52.037 0.248 0.000 0.790 76 A CB 1.293 20.381 19.000 0.146 0.000 1.273 76 A HN 0.671 nan 8.150 nan 0.000 0.452 77 E N 1.414 121.831 120.200 0.363 0.000 2.289 77 E HA 0.310 4.655 4.350 -0.007 0.000 0.278 77 E C 0.537 177.261 176.600 0.207 0.000 1.032 77 E CA -0.120 56.462 56.400 0.302 0.000 0.854 77 E CB 0.957 30.923 29.700 0.443 0.000 1.046 77 E HN 0.271 nan 8.360 nan 0.000 0.409 78 V N 4.723 124.736 119.914 0.165 0.000 2.392 78 V HA -0.297 3.819 4.120 -0.007 0.000 0.249 78 V C 2.065 178.235 176.094 0.127 0.000 1.059 78 V CA 2.449 64.833 62.300 0.142 0.000 1.051 78 V CB -0.942 30.958 31.823 0.128 0.000 0.658 78 V HN 0.851 nan 8.190 nan 0.000 0.455 79 A N -0.286 122.607 122.820 0.121 0.000 2.076 79 A HA -0.253 4.062 4.320 -0.007 0.000 0.220 79 A C 1.832 179.470 177.584 0.090 0.000 1.160 79 A CA 2.027 54.123 52.037 0.099 0.000 0.653 79 A CB -0.531 18.522 19.000 0.087 0.000 0.801 79 A HN 0.566 nan 8.150 nan 0.000 0.455 80 D N -0.476 119.985 120.400 0.102 0.000 2.317 80 D HA 0.097 4.733 4.640 -0.007 0.000 0.211 80 D C 0.505 176.851 176.300 0.076 0.000 0.966 80 D CA 0.274 54.322 54.000 0.080 0.000 0.876 80 D CB -0.166 40.691 40.800 0.096 0.000 0.927 80 D HN 0.435 nan 8.370 nan 0.000 0.519 81 L N 1.588 122.859 121.223 0.080 0.000 2.416 81 L HA 0.235 4.570 4.340 -0.007 0.000 0.272 81 L C -1.953 174.998 176.870 0.135 0.000 1.161 81 L CA -1.782 53.094 54.840 0.061 0.000 0.845 81 L CB 0.034 42.053 42.059 -0.067 0.000 1.119 81 L HN -0.251 nan 8.230 nan 0.000 0.464 82 P HA 0.072 nan 4.420 nan 0.000 0.264 82 P C -2.398 175.003 177.300 0.167 0.000 1.193 82 P CA -0.654 62.501 63.100 0.092 0.000 0.763 82 P CB -0.093 31.602 31.700 -0.009 0.000 0.810 83 P HA 0.113 nan 4.420 nan 0.000 0.268 83 P C -0.481 176.799 177.300 -0.034 0.000 1.205 83 P CA 0.322 63.445 63.100 0.039 0.000 0.771 83 P CB 0.475 32.180 31.700 0.007 0.000 0.858 84 L N 1.573 122.726 121.223 -0.117 0.000 2.332 84 L HA 0.379 4.715 4.340 -0.007 0.000 0.269 84 L C 1.049 177.810 176.870 -0.181 0.000 1.016 84 L CA -1.128 53.581 54.840 -0.218 0.000 0.809 84 L CB 0.767 42.579 42.059 -0.410 0.000 1.280 84 L HN 0.300 nan 8.230 nan 0.000 0.447 85 E N 0.739 120.831 120.200 -0.180 0.000 2.391 85 E HA 0.078 4.423 4.350 -0.007 0.000 0.255 85 E C -0.519 175.965 176.600 -0.193 0.000 1.187 85 E CA -0.429 55.881 56.400 -0.150 0.000 0.941 85 E CB 0.504 30.130 29.700 -0.124 0.000 1.010 85 E HN 0.316 nan 8.360 nan 0.000 0.458 86 E N -0.048 120.061 120.200 -0.151 0.000 2.452 86 E HA 0.074 4.420 4.350 -0.007 0.000 0.261 86 E C 0.895 177.376 176.600 -0.198 0.000 0.987 86 E CA 0.878 57.181 56.400 -0.160 0.000 0.926 86 E CB 0.424 30.066 29.700 -0.097 0.000 0.934 86 E HN 0.789 nan 8.360 nan 0.000 0.452 87 G N 3.257 111.890 108.800 -0.278 0.000 2.176 87 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.253 87 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.253 87 G C 0.248 174.905 174.900 -0.405 0.000 0.979 87 G CA 0.018 44.965 45.100 -0.256 0.000 0.641 87 G HN 0.347 nan 8.290 nan 0.000 0.530 88 R N -0.640 119.521 120.500 -0.565 0.000 2.732 88 R HA 0.794 5.130 4.340 -0.007 0.000 0.278 88 R C -0.944 174.877 176.300 -0.798 0.000 0.976 88 R CA -0.593 55.194 56.100 -0.521 0.000 0.963 88 R CB 1.213 31.301 30.300 -0.355 0.000 1.150 88 R HN 0.247 nan 8.270 nan 0.000 0.478 89 Y N -0.114 120.060 120.300 -0.211 0.000 2.588 89 Y HA 0.352 4.898 4.550 -0.007 0.000 0.343 89 Y C -0.658 175.027 175.900 -0.357 0.000 1.065 89 Y CA -0.932 57.050 58.100 -0.197 0.000 1.038 89 Y CB 1.373 39.866 38.460 0.055 0.000 1.297 89 Y HN 0.347 nan 8.280 nan 0.000 0.467 90 Y N 1.970 122.226 120.300 -0.073 0.000 2.404 90 Y HA 0.174 4.720 4.550 -0.006 0.000 0.344 90 Y C 0.601 176.338 175.900 -0.272 0.000 0.970 90 Y CA -0.801 57.037 58.100 -0.437 0.000 1.180 90 Y CB 0.092 37.987 38.460 -0.942 0.000 1.138 90 Y HN 0.625 nan 8.280 nan 0.000 0.510 91 Y N 2.415 122.669 120.300 -0.077 0.000 2.128 91 Y HA -0.328 4.217 4.550 -0.008 0.000 0.284 91 Y C 2.215 178.113 175.900 -0.002 0.000 1.154 91 Y CA 1.214 59.308 58.100 -0.010 0.000 1.149 91 Y CB -1.148 37.360 38.460 0.080 0.000 0.976 91 Y HN 0.757 nan 8.280 nan 0.000 0.505 92 F N -0.701 119.422 119.950 0.289 0.000 2.250 92 F HA 0.004 4.526 4.527 -0.008 0.000 0.301 92 F C 2.123 178.009 175.800 0.142 0.000 1.077 92 F CA 0.875 58.971 58.000 0.160 0.000 1.348 92 F CB -1.125 37.938 39.000 0.104 0.000 1.040 92 F HN -0.080 nan 8.300 nan 0.000 0.509 93 A N 0.760 123.461 122.820 -0.199 0.000 2.123 93 A HA 0.234 4.549 4.320 -0.007 0.000 0.214 93 A C 2.086 179.697 177.584 0.045 0.000 1.152 93 A CA 0.551 52.576 52.037 -0.020 0.000 0.728 93 A CB -0.873 18.055 19.000 -0.121 0.000 0.814 93 A HN 0.520 nan 8.150 nan 0.000 0.464 94 L N 0.108 121.352 121.223 0.034 0.000 2.341 94 L HA 0.061 4.397 4.340 -0.007 0.000 0.214 94 L C 0.070 176.947 176.870 0.013 0.000 1.115 94 L CA -0.207 54.637 54.840 0.007 0.000 0.820 94 L CB -0.314 41.717 42.059 -0.047 0.000 0.944 94 L HN 0.192 nan 8.230 nan 0.000 0.452 95 I N 1.198 121.796 120.570 0.047 0.000 2.752 95 I HA 0.023 4.188 4.170 -0.007 0.000 0.289 95 I C 1.517 177.663 176.117 0.048 0.000 1.197 95 I CA 1.027 62.355 61.300 0.046 0.000 1.432 95 I CB -0.317 37.731 38.000 0.080 0.000 1.359 95 I HN 0.381 nan 8.210 nan 0.000 0.571 96 G N 5.343 114.158 108.800 0.025 0.000 2.199 96 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.254 96 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.254 96 G C 0.343 175.248 174.900 0.008 0.000 0.982 96 G CA -0.298 44.815 45.100 0.022 0.000 0.632 96 G HN 0.481 nan 8.290 nan 0.000 0.529 97 L N 2.944 124.168 121.223 0.002 0.000 2.426 97 L HA 0.336 4.672 4.340 -0.007 0.000 0.271 97 L C -1.263 175.580 176.870 -0.045 0.000 1.169 97 L CA -1.681 53.157 54.840 -0.005 0.000 0.836 97 L CB 0.612 42.668 42.059 -0.005 0.000 1.112 97 L HN 0.041 nan 8.230 nan 0.000 0.465 98 P HA 0.124 nan 4.420 nan 0.000 0.275 98 P C -0.950 176.194 177.300 -0.260 0.000 1.228 98 P CA -0.230 62.760 63.100 -0.183 0.000 0.786 98 P CB 1.488 33.093 31.700 -0.157 0.000 0.927 99 V N 4.254 123.929 119.914 -0.398 0.000 2.495 99 V HA 0.366 4.482 4.120 -0.007 0.000 0.298 99 V C -0.418 175.331 176.094 -0.573 0.000 1.031 99 V CA -0.394 61.707 62.300 -0.332 0.000 0.871 99 V CB 0.872 32.596 31.823 -0.164 0.000 0.988 99 V HN 0.444 nan 8.190 nan 0.000 0.432 100 Y N 2.482 122.597 120.300 -0.308 0.000 2.524 100 Y HA 0.755 5.300 4.550 -0.008 0.000 0.344 100 Y C -0.134 175.647 175.900 -0.198 0.000 1.012 100 Y CA -1.048 56.908 58.100 -0.240 0.000 1.068 100 Y CB 2.348 40.712 38.460 -0.159 0.000 1.249 100 Y HN 0.316 nan 8.280 nan 0.000 0.468 101 V N 1.632 121.536 119.914 -0.017 0.000 2.482 101 V HA 0.214 4.329 4.120 -0.007 0.000 0.295 101 V C -0.641 175.479 176.094 0.042 0.000 1.026 101 V CA -1.352 60.923 62.300 -0.041 0.000 0.856 101 V CB 1.294 32.987 31.823 -0.216 0.000 1.001 101 V HN 0.922 nan 8.190 nan 0.000 0.424 102 E N 3.650 123.899 120.200 0.082 0.000 2.269 102 E HA -0.291 4.054 4.350 -0.007 0.000 0.223 102 E C 1.305 177.946 176.600 0.067 0.000 1.244 102 E CA 0.622 57.058 56.400 0.060 0.000 0.713 102 E CB -1.190 28.529 29.700 0.032 0.000 1.178 102 E HN 1.514 nan 8.360 nan 0.000 0.370 103 G N 0.333 109.202 108.800 0.114 0.000 2.220 103 G HA2 -0.427 3.528 3.960 -0.007 0.000 0.269 103 G HA3 -0.427 3.528 3.960 -0.007 0.000 0.269 103 G C 0.346 175.357 174.900 0.185 0.000 0.977 103 G CA 0.682 45.831 45.100 0.081 0.000 0.634 103 G HN 0.411 nan 8.290 nan 0.000 0.539 104 R N 0.796 121.403 120.500 0.178 0.000 2.312 104 R HA 0.486 4.822 4.340 -0.007 0.000 0.311 104 R C 0.454 176.820 176.300 0.110 0.000 1.004 104 R CA -0.535 55.648 56.100 0.139 0.000 0.902 104 R CB 0.521 30.836 30.300 0.025 0.000 1.073 104 R HN 0.366 nan 8.270 nan 0.000 0.457 105 Q N 3.230 123.034 119.800 0.006 0.000 2.271 105 Q HA 0.060 4.395 4.340 -0.007 0.000 0.273 105 Q C 0.498 176.294 176.000 -0.339 0.000 1.051 105 Q CA -0.138 55.375 55.803 -0.483 0.000 0.901 105 Q CB 1.000 29.438 28.738 -0.500 0.000 1.174 105 Q HN 0.645 nan 8.270 nan 0.000 0.385 106 V N 1.029 120.692 119.914 -0.419 0.000 3.578 106 V HA 0.627 4.742 4.120 -0.007 0.000 0.290 106 V C 0.542 176.502 176.094 -0.224 0.000 1.376 106 V CA 0.617 62.710 62.300 -0.345 0.000 1.083 106 V CB -0.088 31.360 31.823 -0.626 0.000 0.911 106 V HN 0.812 nan 8.190 nan 0.000 0.433 107 G N 0.806 109.461 108.800 -0.241 0.000 2.333 107 G HA2 0.462 4.418 3.960 -0.007 0.000 0.288 107 G HA3 0.462 4.418 3.960 -0.007 0.000 0.288 107 G C -1.629 173.178 174.900 -0.155 0.000 1.286 107 G CA -0.111 44.910 45.100 -0.131 0.000 0.865 107 G HN 0.822 nan 8.290 nan 0.000 0.506 108 E N -1.227 118.922 120.200 -0.085 0.000 2.331 108 E HA 0.601 4.947 4.350 -0.007 0.000 0.275 108 E C -1.119 175.457 176.600 -0.041 0.000 0.895 108 E CA -1.001 55.352 56.400 -0.078 0.000 0.753 108 E CB 2.278 31.938 29.700 -0.067 0.000 1.216 108 E HN 0.471 nan 8.360 nan 0.000 0.434 109 V N 3.280 123.171 119.914 -0.039 0.000 2.529 109 V HA 0.013 4.129 4.120 -0.007 0.000 0.292 109 V C 1.135 177.218 176.094 -0.018 0.000 1.028 109 V CA 0.457 62.739 62.300 -0.031 0.000 1.074 109 V CB 0.841 32.640 31.823 -0.041 0.000 0.958 109 V HN 0.724 nan 8.190 nan 0.000 0.481 110 V N 0.226 120.130 119.914 -0.017 0.000 3.523 110 V HA 0.477 4.592 4.120 -0.007 0.000 0.255 110 V C 0.408 176.498 176.094 -0.006 0.000 1.226 110 V CA 0.554 62.850 62.300 -0.007 0.000 1.092 110 V CB 0.583 32.402 31.823 -0.006 0.000 0.817 110 V HN 0.796 nan 8.190 nan 0.000 0.458 111 D N -1.105 119.282 120.400 -0.022 0.000 2.738 111 D HA 0.457 5.092 4.640 -0.007 0.000 0.308 111 D C -1.931 174.328 176.300 -0.067 0.000 1.311 111 D CA -0.374 53.611 54.000 -0.025 0.000 0.799 111 D CB 2.315 43.105 40.800 -0.015 0.000 1.332 111 D HN 0.007 nan 8.370 nan 0.000 0.441 112 I N 1.728 122.248 120.570 -0.084 0.000 2.545 112 I HA 0.479 4.644 4.170 -0.007 0.000 0.292 112 I C -0.562 175.490 176.117 -0.108 0.000 1.040 112 I CA -0.624 60.574 61.300 -0.170 0.000 1.068 112 I CB 1.474 39.268 38.000 -0.342 0.000 1.251 112 I HN 0.311 nan 8.210 nan 0.000 0.424 113 L N 4.674 125.832 121.223 -0.107 0.000 2.309 113 L HA 0.592 4.928 4.340 -0.007 0.000 0.261 113 L C -0.657 176.185 176.870 -0.046 0.000 1.021 113 L CA -0.272 54.535 54.840 -0.055 0.000 0.823 113 L CB 1.999 44.031 42.059 -0.046 0.000 1.366 113 L HN 0.490 nan 8.230 nan 0.000 0.423 114 D N 1.825 122.217 120.400 -0.013 0.000 2.256 114 D HA 0.571 5.206 4.640 -0.007 0.000 0.240 114 D C -1.228 175.071 176.300 -0.003 0.000 1.062 114 D CA -0.201 53.801 54.000 0.002 0.000 0.832 114 D CB 1.948 42.764 40.800 0.026 0.000 1.135 114 D HN 0.653 nan 8.370 nan 0.000 0.484 115 A N 3.297 126.115 122.820 -0.005 0.000 2.938 115 A HA 0.598 4.914 4.320 -0.007 0.000 0.344 115 A C 1.065 178.651 177.584 0.003 0.000 1.142 115 A CA 0.221 52.255 52.037 -0.004 0.000 0.841 115 A CB 0.243 19.236 19.000 -0.011 0.000 1.083 115 A HN 0.788 nan 8.150 nan 0.000 0.479 116 G N 1.710 110.515 108.800 0.008 0.000 2.952 116 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.346 116 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.346 116 G C 1.546 176.456 174.900 0.017 0.000 1.191 116 G CA 1.246 46.353 45.100 0.012 0.000 0.961 116 G HN 1.975 nan 8.290 nan 0.000 0.588 117 A N 0.570 123.399 122.820 0.014 0.000 2.238 117 A HA 0.518 4.834 4.320 -0.007 0.000 0.208 117 A C 1.005 178.600 177.584 0.018 0.000 1.177 117 A CA 1.837 53.883 52.037 0.016 0.000 0.804 117 A CB -0.063 18.944 19.000 0.012 0.000 0.823 117 A HN 0.775 nan 8.150 nan 0.000 0.482 118 Q N -0.339 119.470 119.800 0.015 0.000 2.435 118 Q HA 0.333 4.668 4.340 -0.007 0.000 0.282 118 Q C -1.985 174.018 176.000 0.004 0.000 1.020 118 Q CA -1.082 54.728 55.803 0.012 0.000 0.820 118 Q CB 1.335 30.071 28.738 -0.004 0.000 1.436 118 Q HN 0.175 nan 8.270 nan 0.000 0.395 119 D N 1.153 121.553 120.400 0.000 0.000 2.255 119 D HA 0.406 5.041 4.640 -0.007 0.000 0.249 119 D C -0.835 175.402 176.300 -0.106 0.000 1.078 119 D CA -0.121 53.846 54.000 -0.055 0.000 0.896 119 D CB 1.863 42.605 40.800 -0.098 0.000 1.194 119 D HN 0.119 nan 8.370 nan 0.000 0.429 120 V N 2.884 122.722 119.914 -0.127 0.000 2.531 120 V HA 0.271 4.386 4.120 -0.007 0.000 0.301 120 V C 0.255 176.266 176.094 -0.138 0.000 1.034 120 V CA -0.862 61.371 62.300 -0.112 0.000 0.865 120 V CB 1.692 33.472 31.823 -0.072 0.000 0.995 120 V HN 0.347 nan 8.190 nan 0.000 0.424 121 L N 5.354 126.497 121.223 -0.134 0.000 2.416 121 L HA 0.425 4.761 4.340 -0.007 0.000 0.272 121 L C -0.262 176.559 176.870 -0.082 0.000 1.161 121 L CA 0.119 54.884 54.840 -0.125 0.000 0.845 121 L CB 0.637 42.633 42.059 -0.104 0.000 1.119 121 L HN 0.475 nan 8.230 nan 0.000 0.464 122 I N 4.800 125.328 120.570 -0.070 0.000 2.321 122 I HA 0.372 4.537 4.170 -0.007 0.000 0.291 122 I C -0.248 175.851 176.117 -0.030 0.000 0.998 122 I CA -0.195 61.077 61.300 -0.047 0.000 1.227 122 I CB 1.294 39.270 38.000 -0.041 0.000 1.368 122 I HN 0.449 nan 8.210 nan 0.000 0.466 123 I N 6.447 127.009 120.570 -0.013 0.000 2.465 123 I HA 0.425 4.590 4.170 -0.007 0.000 0.291 123 I C -0.091 176.037 176.117 0.018 0.000 1.014 123 I CA -0.690 60.618 61.300 0.014 0.000 1.093 123 I CB 2.013 40.055 38.000 0.070 0.000 1.267 123 I HN 0.536 nan 8.210 nan 0.000 0.431 124 R N 4.786 125.290 120.500 0.007 0.000 2.294 124 R HA 0.770 5.105 4.340 -0.007 0.000 0.319 124 R C -0.289 176.014 176.300 0.005 0.000 0.984 124 R CA -0.113 55.990 56.100 0.005 0.000 0.861 124 R CB 1.427 31.724 30.300 -0.006 0.000 1.104 124 R HN 0.919 nan 8.270 nan 0.000 0.451 125 G N 2.431 111.241 108.800 0.016 0.000 2.565 125 G HA2 0.167 4.123 3.960 -0.007 0.000 0.142 125 G HA3 0.167 4.123 3.960 -0.007 0.000 0.142 125 G C -0.612 174.299 174.900 0.018 0.000 1.181 125 G CA -0.066 45.038 45.100 0.006 0.000 1.066 125 G HN 0.611 nan 8.290 nan 0.000 0.530 126 V N -0.824 119.106 119.914 0.027 0.000 3.441 126 V HA 0.840 4.956 4.120 -0.007 0.000 0.300 126 V C 0.606 176.736 176.094 0.059 0.000 1.091 126 V CA 0.477 62.795 62.300 0.031 0.000 1.099 126 V CB 0.916 32.749 31.823 0.016 0.000 1.138 126 V HN 2.475 nan 8.190 nan 0.000 0.471 127 G N 0.746 109.571 108.800 0.041 0.000 2.341 127 G HA2 0.253 4.208 3.960 -0.007 0.000 0.300 127 G HA3 0.253 4.208 3.960 -0.007 0.000 0.300 127 G C -0.270 174.643 174.900 0.022 0.000 1.706 127 G CA 0.133 45.256 45.100 0.039 0.000 0.916 127 G HN 1.123 nan 8.290 nan 0.000 0.716 128 E N 0.791 121.003 120.200 0.020 0.000 2.150 128 E HA -0.035 4.311 4.350 -0.007 0.000 0.193 128 E C 1.195 177.799 176.600 0.006 0.000 0.985 128 E CA 0.494 56.901 56.400 0.011 0.000 0.814 128 E CB 0.171 29.878 29.700 0.010 0.000 0.752 128 E HN 0.446 nan 8.360 nan 0.000 0.466 129 R N 0.747 121.250 120.500 0.005 0.000 2.255 129 R HA 0.127 4.463 4.340 -0.007 0.000 0.326 129 R C 0.990 177.290 176.300 0.001 0.000 0.986 129 R CA -0.384 55.717 56.100 0.001 0.000 0.847 129 R CB 0.900 31.199 30.300 -0.003 0.000 1.111 129 R HN 0.187 nan 8.270 nan 0.000 0.452 130 L N 5.110 126.333 121.223 -0.000 0.000 2.051 130 L HA -0.227 4.109 4.340 -0.007 0.000 0.214 130 L C 2.118 178.987 176.870 -0.002 0.000 1.076 130 L CA 2.155 56.995 54.840 -0.000 0.000 0.758 130 L CB -0.292 41.766 42.059 -0.001 0.000 0.890 130 L HN 0.742 nan 8.230 nan 0.000 0.433 131 R N -1.419 119.079 120.500 -0.004 0.000 2.285 131 R HA -0.053 4.282 4.340 -0.007 0.000 0.213 131 R C 1.296 177.591 176.300 -0.008 0.000 1.068 131 R CA 1.431 57.527 56.100 -0.006 0.000 1.004 131 R CB -0.998 29.297 30.300 -0.008 0.000 0.873 131 R HN 0.323 nan 8.270 nan 0.000 0.467 132 D N 0.663 121.059 120.400 -0.007 0.000 2.348 132 D HA 0.033 4.669 4.640 -0.007 0.000 0.211 132 D C 1.441 177.740 176.300 -0.003 0.000 0.998 132 D CA 0.403 54.397 54.000 -0.011 0.000 0.873 132 D CB 0.034 40.827 40.800 -0.011 0.000 0.925 132 D HN 0.330 nan 8.370 nan 0.000 0.524 133 R N 0.729 121.231 120.500 0.004 0.000 2.075 133 R HA 0.033 4.369 4.340 -0.007 0.000 0.232 133 R C 1.963 178.268 176.300 0.008 0.000 1.126 133 R CA 1.282 57.389 56.100 0.011 0.000 0.963 133 R CB -0.081 30.224 30.300 0.009 0.000 0.858 133 R HN 0.036 nan 8.270 nan 0.000 0.435 134 A N 0.888 123.707 122.820 -0.000 0.000 2.178 134 A HA -0.023 4.293 4.320 -0.007 0.000 0.211 134 A C 0.481 178.060 177.584 -0.008 0.000 1.157 134 A CA 0.501 52.537 52.037 -0.003 0.000 0.780 134 A CB 0.206 19.203 19.000 -0.005 0.000 0.828 134 A HN 0.305 nan 8.150 nan 0.000 0.476 135 E N -0.286 119.906 120.200 -0.012 0.000 3.575 135 E HA 0.181 4.527 4.350 -0.007 0.000 0.201 135 E C -0.228 176.352 176.600 -0.034 0.000 0.999 135 E CA -0.491 55.896 56.400 -0.022 0.000 1.315 135 E CB 0.363 30.050 29.700 -0.022 0.000 1.146 135 E HN 0.379 nan 8.360 nan 0.000 0.453 136 R N 1.578 122.059 120.500 -0.032 0.000 2.491 136 R HA 0.249 4.585 4.340 -0.007 0.000 0.283 136 R C -0.859 175.390 176.300 -0.085 0.000 1.072 136 R CA 0.179 56.237 56.100 -0.070 0.000 1.048 136 R CB 0.393 30.662 30.300 -0.051 0.000 0.983 136 R HN 0.124 nan 8.270 nan 0.000 0.450 137 L N 4.490 125.642 121.223 -0.118 0.000 2.341 137 L HA 0.589 4.925 4.340 -0.007 0.000 0.278 137 L C -1.018 175.784 176.870 -0.114 0.000 1.005 137 L CA -1.168 53.614 54.840 -0.097 0.000 0.818 137 L CB 2.152 44.167 42.059 -0.073 0.000 1.259 137 L HN 0.376 nan 8.230 nan 0.000 0.418 138 V N 3.289 123.155 119.914 -0.079 0.000 2.569 138 V HA 0.333 4.449 4.120 -0.007 0.000 0.301 138 V C -2.398 173.668 176.094 -0.047 0.000 1.044 138 V CA -1.694 60.582 62.300 -0.039 0.000 0.874 138 V CB 2.349 34.171 31.823 -0.002 0.000 1.002 138 V HN 0.564 nan 8.190 nan 0.000 0.424 139 P HA 0.062 nan 4.420 nan 0.000 0.262 139 P C 0.698 177.918 177.300 -0.135 0.000 1.199 139 P CA -0.069 62.980 63.100 -0.086 0.000 0.763 139 P CB 0.713 32.363 31.700 -0.083 0.000 0.790 140 L N 3.991 125.132 121.223 -0.136 0.000 2.042 140 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 140 L C 1.547 178.336 176.870 -0.135 0.000 1.076 140 L CA 2.088 56.826 54.840 -0.169 0.000 0.749 140 L CB -0.903 41.038 42.059 -0.197 0.000 0.893 140 L HN 0.341 nan 8.230 nan 0.000 0.432 141 Q N 0.168 119.920 119.800 -0.080 0.000 2.320 141 Q HA 0.327 4.663 4.340 -0.007 0.000 0.201 141 Q C 0.650 176.580 176.000 -0.118 0.000 0.910 141 Q CA 0.507 56.290 55.803 -0.034 0.000 0.946 141 Q CB -0.246 28.508 28.738 0.025 0.000 1.062 141 Q HN 0.573 nan 8.270 nan 0.000 0.503 142 A N 3.045 125.710 122.820 -0.259 0.000 2.520 142 A HA 0.116 4.432 4.320 -0.007 0.000 0.235 142 A C -1.082 176.268 177.584 -0.390 0.000 1.065 142 A CA -0.746 51.006 52.037 -0.474 0.000 0.764 142 A CB 0.073 18.365 19.000 -1.181 0.000 1.002 142 A HN 0.022 nan 8.150 nan 0.000 0.502 143 P HA -0.121 nan 4.420 nan 0.000 0.225 143 P C 0.527 177.804 177.300 -0.039 0.000 1.156 143 P CA 1.339 64.386 63.100 -0.089 0.000 0.787 143 P CB -0.142 31.559 31.700 0.002 0.000 0.802 144 Y N -1.490 118.836 120.300 0.042 0.000 2.477 144 Y HA 0.430 4.976 4.550 -0.008 0.000 0.303 144 Y C 0.291 176.233 175.900 0.071 0.000 1.202 144 Y CA -0.959 57.173 58.100 0.054 0.000 1.282 144 Y CB -0.911 37.581 38.460 0.052 0.000 1.071 144 Y HN -0.351 nan 8.280 nan 0.000 0.510 145 V N 2.675 122.545 119.914 -0.074 0.000 2.448 145 V HA 0.436 4.551 4.120 -0.007 0.000 0.295 145 V C -0.537 175.576 176.094 0.030 0.000 1.025 145 V CA -1.078 61.220 62.300 -0.003 0.000 0.859 145 V CB 1.781 33.528 31.823 -0.127 0.000 0.988 145 V HN 0.365 nan 8.190 nan 0.000 0.431 146 R N 4.095 124.651 120.500 0.094 0.000 2.371 146 R HA 0.642 4.978 4.340 -0.007 0.000 0.312 146 R C -1.631 174.745 176.300 0.126 0.000 0.980 146 R CA -0.389 55.779 56.100 0.113 0.000 0.867 146 R CB 1.667 32.049 30.300 0.137 0.000 1.163 146 R HN 0.525 nan 8.270 nan 0.000 0.492 147 V N 4.948 124.914 119.914 0.086 0.000 2.461 147 V HA 0.270 4.386 4.120 -0.007 0.000 0.275 147 V C 0.149 176.331 176.094 0.146 0.000 1.047 147 V CA -0.160 62.177 62.300 0.062 0.000 0.955 147 V CB 1.255 33.024 31.823 -0.090 0.000 0.988 147 V HN 0.787 nan 8.190 nan 0.000 0.471 148 E N 2.566 122.857 120.200 0.151 0.000 2.334 148 E HA 0.295 4.640 4.350 -0.007 0.000 0.256 148 E C 0.828 177.504 176.600 0.127 0.000 0.958 148 E CA -0.717 55.772 56.400 0.149 0.000 0.821 148 E CB 1.507 31.314 29.700 0.178 0.000 1.269 148 E HN 0.696 nan 8.360 nan 0.000 0.413 149 E N 0.429 120.694 120.200 0.109 0.000 2.058 149 E HA -0.147 4.198 4.350 -0.007 0.000 0.194 149 E C 1.085 177.740 176.600 0.093 0.000 0.997 149 E CA 1.668 58.127 56.400 0.099 0.000 0.801 149 E CB -0.156 29.593 29.700 0.081 0.000 0.746 149 E HN 0.570 nan 8.360 nan 0.000 0.450 150 G N -0.481 108.375 108.800 0.094 0.000 3.519 150 G HA2 0.236 4.192 3.960 -0.007 0.000 0.269 150 G HA3 0.236 4.192 3.960 -0.007 0.000 0.269 150 G C -0.493 174.468 174.900 0.101 0.000 1.028 150 G CA 0.343 45.496 45.100 0.088 0.000 0.809 150 G HN 0.291 nan 8.290 nan 0.000 0.521 151 S N -0.922 114.841 115.700 0.105 0.000 2.636 151 S HA 0.676 5.141 4.470 -0.007 0.000 0.266 151 S C -1.494 173.111 174.600 0.008 0.000 1.147 151 S CA -0.843 57.404 58.200 0.079 0.000 0.815 151 S CB 1.550 64.842 63.200 0.152 0.000 1.119 151 S HN 0.070 nan 8.310 nan 0.000 0.470 152 I N 1.581 122.079 120.570 -0.120 0.000 2.533 152 I HA 0.451 4.617 4.170 -0.007 0.000 0.290 152 I C -1.011 174.933 176.117 -0.290 0.000 1.056 152 I CA -0.564 60.670 61.300 -0.110 0.000 1.057 152 I CB 1.984 39.942 38.000 -0.069 0.000 1.240 152 I HN 0.653 nan 8.210 nan 0.000 0.423 153 H N 5.416 124.549 119.070 0.104 0.000 2.505 153 H HA 0.561 5.113 4.556 -0.007 0.000 0.338 153 H C -1.010 174.389 175.328 0.118 0.000 1.057 153 H CA -0.598 55.517 56.048 0.113 0.000 1.202 153 H CB 2.442 32.250 29.762 0.077 0.000 1.466 153 H HN 0.175 nan 8.280 nan 0.000 0.499 154 V N 3.170 123.206 119.914 0.203 0.000 2.680 154 V HA 0.089 4.204 4.120 -0.007 0.000 0.309 154 V C 0.097 176.333 176.094 0.236 0.000 1.052 154 V CA -1.034 61.426 62.300 0.267 0.000 0.908 154 V CB 2.264 34.316 31.823 0.383 0.000 1.001 154 V HN 0.689 nan 8.190 nan 0.000 0.431 155 D N 4.869 125.422 120.400 0.254 0.000 2.382 155 D HA 0.198 4.833 4.640 -0.007 0.000 0.240 155 D C -2.064 174.317 176.300 0.134 0.000 1.146 155 D CA -1.256 52.844 54.000 0.167 0.000 0.897 155 D CB 0.877 41.771 40.800 0.157 0.000 1.197 155 D HN 0.365 nan 8.370 nan 0.000 0.432 156 P HA 0.090 nan 4.420 nan 0.000 0.237 156 P C -0.305 177.015 177.300 0.033 0.000 1.788 156 P CA -0.386 62.760 63.100 0.077 0.000 1.061 156 P CB -0.167 31.562 31.700 0.048 0.000 1.967 157 I N 3.614 124.179 120.570 -0.009 0.000 2.648 157 I HA 0.111 4.277 4.170 -0.007 0.000 0.284 157 I C -1.819 174.263 176.117 -0.059 0.000 1.153 157 I CA -2.907 58.323 61.300 -0.117 0.000 1.426 157 I CB -0.676 37.130 38.000 -0.324 0.000 1.381 157 I HN 0.051 nan 8.210 nan 0.000 0.571 158 P HA 0.244 nan 4.420 nan 0.000 0.271 158 P C 0.715 177.986 177.300 -0.048 0.000 1.226 158 P CA 0.329 63.409 63.100 -0.034 0.000 0.765 158 P CB 0.697 32.378 31.700 -0.031 0.000 0.835 159 G N 2.179 110.962 108.800 -0.028 0.000 2.162 159 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.260 159 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.260 159 G C 0.525 175.376 174.900 -0.081 0.000 0.976 159 G CA 0.296 45.370 45.100 -0.042 0.000 0.655 159 G HN 0.542 nan 8.290 nan 0.000 0.533 160 L N -0.983 120.181 121.223 -0.099 0.000 2.130 160 L HA 0.565 4.900 4.340 -0.007 0.000 0.200 160 L C 1.813 178.468 176.870 -0.357 0.000 1.075 160 L CA 1.660 56.353 54.840 -0.246 0.000 0.768 160 L CB -0.347 41.543 42.059 -0.281 0.000 0.933 160 L HN 0.126 nan 8.230 nan 0.000 0.451 161 F N 0.074 120.003 119.950 -0.035 0.000 2.668 161 F HA 0.240 4.762 4.527 -0.007 0.000 0.297 161 F C 0.696 176.481 175.800 -0.024 0.000 1.124 161 F CA -1.010 56.974 58.000 -0.026 0.000 1.353 161 F CB -0.431 38.555 39.000 -0.022 0.000 0.992 161 F HN 0.041 nan 8.300 nan 0.000 0.524 162 D N 0.000 120.460 120.400 0.101 0.000 6.856 162 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 162 D CA 0.000 54.039 54.000 0.065 0.000 0.868 162 D CB 0.000 40.815 40.800 0.026 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683