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 2jhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEVFCEDR LGLTRELLDL LVLRGIDLRG IEIDPIGRIY LNFAELEFES DATA SEQUENCE FSSLMAEIRR IAGVTDVRTV PWMPSEREHL ALSALLEALP EPVLSVDMKS DATA SEQUENCE KVDMANPASC QLFGQKLDRL RNHTAAQLIN GFNFLRWLES EPQDSHNEHV DATA SEQUENCE VINGQNFLME ITPVYLQDEN DQHVLTXAVV MLRSTIRMGR 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 0.000 175.745 176.300 -0.925 0.000 1.140 1 M CA 0.000 54.847 55.300 -0.755 0.000 0.988 1 M CB 0.000 31.965 32.600 -1.059 0.000 1.302 2 R N 3.623 123.831 120.500 -0.486 0.000 2.533 2 R HA 0.779 5.117 4.340 -0.004 0.000 0.288 2 R C -1.727 174.604 176.300 0.052 0.000 1.039 2 R CA -0.764 55.212 56.100 -0.207 0.000 0.909 2 R CB 2.166 32.420 30.300 -0.077 0.000 1.195 2 R HN 0.579 nan 8.270 nan 0.000 0.438 3 L N 1.537 122.869 121.223 0.182 0.000 2.334 3 L HA 0.501 4.839 4.340 -0.004 0.000 0.273 3 L C -0.183 176.733 176.870 0.077 0.000 1.013 3 L CA -0.696 54.276 54.840 0.221 0.000 0.816 3 L CB 2.169 44.436 42.059 0.346 0.000 1.278 3 L HN 0.574 nan 8.230 nan 0.000 0.431 4 E N 1.618 121.796 120.200 -0.036 0.000 2.158 4 E HA 0.515 4.863 4.350 -0.004 0.000 0.271 4 E C -1.746 174.726 176.600 -0.214 0.000 0.911 4 E CA -0.633 55.543 56.400 -0.372 0.000 0.767 4 E CB 2.051 31.443 29.700 -0.513 0.000 1.120 4 E HN 0.287 nan 8.360 nan 0.000 0.405 5 V N 5.483 125.221 119.914 -0.293 0.000 2.409 5 V HA 0.365 4.483 4.120 -0.004 0.000 0.291 5 V C -0.731 175.254 176.094 -0.182 0.000 1.020 5 V CA -0.706 61.539 62.300 -0.090 0.000 0.848 5 V CB 0.670 32.466 31.823 -0.045 0.000 0.990 5 V HN 0.573 nan 8.190 nan 0.000 0.430 6 F N 4.123 124.021 119.950 -0.088 0.000 2.385 6 F HA 0.718 5.243 4.527 -0.004 0.000 0.336 6 F C 0.557 176.334 175.800 -0.039 0.000 1.100 6 F CA -0.472 57.491 58.000 -0.061 0.000 1.116 6 F CB 1.377 40.349 39.000 -0.047 0.000 1.166 6 F HN 0.724 nan 8.300 nan 0.000 0.511 7 C N 0.447 119.830 119.300 0.139 0.000 3.241 7 C HA 0.567 5.024 4.460 -0.004 0.000 0.348 7 C C -0.690 174.337 174.990 0.062 0.000 1.180 7 C CA -1.273 57.793 59.018 0.079 0.000 1.273 7 C CB 0.693 28.456 27.740 0.038 0.000 1.620 7 C HN 0.891 nan 8.230 nan 0.000 0.510 8 E N 0.897 121.125 120.200 0.047 0.000 2.408 8 E HA 0.263 4.611 4.350 -0.004 0.000 0.259 8 E C -0.305 176.312 176.600 0.028 0.000 1.110 8 E CA 0.277 56.698 56.400 0.036 0.000 0.929 8 E CB 0.533 30.249 29.700 0.026 0.000 0.971 8 E HN 0.818 nan 8.360 nan 0.000 0.438 9 D N 1.388 121.803 120.400 0.025 0.000 2.551 9 D HA 0.091 4.729 4.640 -0.004 0.000 0.223 9 D C -0.399 175.910 176.300 0.016 0.000 1.144 9 D CA -0.358 53.654 54.000 0.020 0.000 1.025 9 D CB -0.106 40.706 40.800 0.020 0.000 1.085 9 D HN 0.211 nan 8.370 nan 0.000 0.506 10 R N -0.216 120.293 120.500 0.015 0.000 2.514 10 R HA 0.629 4.967 4.340 -0.004 0.000 0.301 10 R C -0.296 176.010 176.300 0.010 0.000 0.962 10 R CA -1.111 54.996 56.100 0.012 0.000 0.882 10 R CB 0.817 31.124 30.300 0.011 0.000 1.143 10 R HN 0.217 nan 8.270 nan 0.000 0.452 11 L N 2.031 123.259 121.223 0.009 0.000 2.540 11 L HA 0.440 4.778 4.340 -0.004 0.000 0.276 11 L C 1.568 178.442 176.870 0.007 0.000 1.212 11 L CA 0.789 55.634 54.840 0.008 0.000 0.893 11 L CB -0.936 41.127 42.059 0.007 0.000 1.138 11 L HN 1.140 nan 8.230 nan 0.000 0.491 12 G N 1.389 110.194 108.800 0.008 0.000 2.195 12 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.246 12 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.246 12 G C 0.943 175.846 174.900 0.006 0.000 0.984 12 G CA 0.848 45.952 45.100 0.006 0.000 0.633 12 G HN 1.414 nan 8.290 nan 0.000 0.525 13 L N 0.623 121.850 121.223 0.007 0.000 1.994 13 L HA -0.010 4.328 4.340 -0.004 0.000 0.208 13 L C 3.000 179.875 176.870 0.008 0.000 1.071 13 L CA 2.888 57.732 54.840 0.007 0.000 0.745 13 L CB -0.496 41.568 42.059 0.009 0.000 0.892 13 L HN 0.302 nan 8.230 nan 0.000 0.431 14 T N -0.576 113.983 114.554 0.010 0.000 2.684 14 T HA -0.244 4.104 4.350 -0.004 0.000 0.267 14 T C 1.927 176.634 174.700 0.012 0.000 1.036 14 T CA 1.730 63.838 62.100 0.013 0.000 1.148 14 T CB -0.220 68.658 68.868 0.016 0.000 0.863 14 T HN 0.335 nan 8.240 nan 0.000 0.436 15 R N 0.486 120.992 120.500 0.010 0.000 2.148 15 R HA 0.018 4.356 4.340 -0.004 0.000 0.223 15 R C 2.535 178.837 176.300 0.004 0.000 1.088 15 R CA 1.025 57.130 56.100 0.008 0.000 0.985 15 R CB -0.067 30.237 30.300 0.007 0.000 0.880 15 R HN 0.560 nan 8.270 nan 0.000 0.451 16 E N 1.006 121.208 120.200 0.003 0.000 2.112 16 E HA -0.114 4.234 4.350 -0.004 0.000 0.190 16 E C 1.932 178.530 176.600 -0.003 0.000 0.979 16 E CA 0.463 56.862 56.400 -0.001 0.000 0.814 16 E CB 0.088 29.788 29.700 -0.000 0.000 0.762 16 E HN 0.259 nan 8.360 nan 0.000 0.460 17 L N 0.793 122.015 121.223 -0.000 0.000 2.042 17 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 17 L C 2.642 179.509 176.870 -0.005 0.000 1.076 17 L CA 0.953 55.792 54.840 -0.002 0.000 0.749 17 L CB -0.258 41.805 42.059 0.006 0.000 0.893 17 L HN 0.334 nan 8.230 nan 0.000 0.432 18 L N -0.205 121.020 121.223 0.002 0.000 2.046 18 L HA -0.239 4.099 4.340 -0.004 0.000 0.208 18 L C 1.962 178.828 176.870 -0.007 0.000 1.077 18 L CA 1.910 56.752 54.840 0.002 0.000 0.747 18 L CB -0.641 41.424 42.059 0.010 0.000 0.896 18 L HN 0.201 nan 8.230 nan 0.000 0.432 19 D N -0.382 120.014 120.400 -0.007 0.000 2.123 19 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 19 D C 2.149 178.439 176.300 -0.017 0.000 0.992 19 D CA 1.592 55.587 54.000 -0.010 0.000 0.833 19 D CB -0.350 40.445 40.800 -0.007 0.000 0.954 19 D HN 0.343 nan 8.370 nan 0.000 0.455 20 L N 0.175 121.386 121.223 -0.021 0.000 2.012 20 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 20 L C 2.003 178.845 176.870 -0.047 0.000 1.073 20 L CA 1.496 56.317 54.840 -0.031 0.000 0.748 20 L CB -0.594 41.446 42.059 -0.032 0.000 0.891 20 L HN -0.023 nan 8.230 nan 0.000 0.431 21 L N -1.759 119.430 121.223 -0.057 0.000 2.072 21 L HA -0.129 4.209 4.340 -0.004 0.000 0.205 21 L C 2.421 179.256 176.870 -0.059 0.000 1.079 21 L CA 1.038 55.826 54.840 -0.087 0.000 0.752 21 L CB -0.723 41.270 42.059 -0.109 0.000 0.906 21 L HN 0.054 nan 8.230 nan 0.000 0.436 22 V N -0.152 119.741 119.914 -0.034 0.000 2.252 22 V HA -0.347 3.771 4.120 -0.004 0.000 0.249 22 V C 2.392 178.472 176.094 -0.022 0.000 1.056 22 V CA 2.124 64.411 62.300 -0.021 0.000 1.022 22 V CB -0.511 31.305 31.823 -0.011 0.000 0.641 22 V HN 0.356 nan 8.190 nan 0.000 0.445 23 L N -0.538 120.671 121.223 -0.023 0.000 2.083 23 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 23 L C 2.374 179.230 176.870 -0.024 0.000 1.083 23 L CA 1.167 55.995 54.840 -0.020 0.000 0.752 23 L CB -0.528 41.520 42.059 -0.018 0.000 0.899 23 L HN 0.224 nan 8.230 nan 0.000 0.433 24 R N 0.728 121.207 120.500 -0.035 0.000 2.328 24 R HA 0.112 4.450 4.340 -0.004 0.000 0.206 24 R C 1.194 177.473 176.300 -0.035 0.000 0.990 24 R CA 0.649 56.727 56.100 -0.037 0.000 1.085 24 R CB -0.836 29.433 30.300 -0.052 0.000 0.998 24 R HN 0.424 nan 8.270 nan 0.000 0.484 25 G N 1.851 110.634 108.800 -0.029 0.000 2.258 25 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.274 25 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.274 25 G C 0.187 175.071 174.900 -0.028 0.000 1.021 25 G CA 0.175 45.262 45.100 -0.021 0.000 0.798 25 G HN 0.345 nan 8.290 nan 0.000 0.507 26 I N 0.519 121.055 120.570 -0.057 0.000 2.496 26 I HA 0.144 4.312 4.170 -0.004 0.000 0.285 26 I C 0.598 176.700 176.117 -0.024 0.000 1.080 26 I CA -0.316 60.935 61.300 -0.082 0.000 1.404 26 I CB 0.892 38.756 38.000 -0.228 0.000 1.403 26 I HN 0.023 nan 8.210 nan 0.000 0.539 27 D N 7.311 127.728 120.400 0.028 0.000 2.508 27 D HA 0.086 4.724 4.640 -0.004 0.000 0.224 27 D C -0.601 175.767 176.300 0.113 0.000 1.171 27 D CA -0.462 53.574 54.000 0.060 0.000 1.006 27 D CB 0.170 41.007 40.800 0.062 0.000 1.073 27 D HN 0.188 nan 8.370 nan 0.000 0.513 28 L N 4.246 125.523 121.223 0.090 0.000 2.418 28 L HA 0.201 4.539 4.340 -0.004 0.000 0.274 28 L C 1.159 178.091 176.870 0.104 0.000 1.135 28 L CA 0.223 55.142 54.840 0.131 0.000 0.870 28 L CB 0.716 42.826 42.059 0.085 0.000 1.154 28 L HN 0.156 nan 8.230 nan 0.000 0.462 29 R N 3.544 124.114 120.500 0.117 0.000 2.167 29 R HA 0.468 4.806 4.340 -0.004 0.000 0.201 29 R C 0.361 176.701 176.300 0.067 0.000 1.024 29 R CA 0.543 56.687 56.100 0.073 0.000 1.053 29 R CB 0.061 30.394 30.300 0.055 0.000 0.987 29 R HN 0.737 nan 8.270 nan 0.000 0.493 30 G N 0.271 109.124 108.800 0.089 0.000 2.733 30 G HA2 0.623 4.581 3.960 -0.004 0.000 0.297 30 G HA3 0.623 4.581 3.960 -0.004 0.000 0.297 30 G C -1.248 173.714 174.900 0.104 0.000 1.422 30 G CA -0.520 44.626 45.100 0.078 0.000 0.942 30 G HN -0.041 nan 8.290 nan 0.000 0.510 31 I N 0.741 121.363 120.570 0.087 0.000 2.498 31 I HA 0.425 4.592 4.170 -0.004 0.000 0.290 31 I C -0.621 175.550 176.117 0.090 0.000 1.032 31 I CA -0.682 60.680 61.300 0.103 0.000 1.073 31 I CB 2.566 40.616 38.000 0.083 0.000 1.251 31 I HN 0.409 nan 8.210 nan 0.000 0.426 32 E N 6.314 126.589 120.200 0.126 0.000 2.234 32 E HA 0.562 4.910 4.350 -0.004 0.000 0.266 32 E C -1.185 175.508 176.600 0.154 0.000 0.877 32 E CA -0.651 55.806 56.400 0.095 0.000 0.758 32 E CB 3.035 32.747 29.700 0.020 0.000 1.170 32 E HN 0.417 nan 8.360 nan 0.000 0.415 33 I N 2.021 122.649 120.570 0.098 0.000 2.359 33 I HA 0.155 4.323 4.170 -0.004 0.000 0.294 33 I C -0.135 176.035 176.117 0.089 0.000 0.987 33 I CA -0.684 60.676 61.300 0.099 0.000 1.225 33 I CB 1.074 39.108 38.000 0.057 0.000 1.366 33 I HN 0.414 nan 8.210 nan 0.000 0.466 34 D N 9.064 129.535 120.400 0.120 0.000 2.295 34 D HA 0.185 4.823 4.640 -0.004 0.000 0.248 34 D C -1.517 174.815 176.300 0.053 0.000 1.154 34 D CA -2.294 51.764 54.000 0.095 0.000 0.857 34 D CB 1.675 42.575 40.800 0.167 0.000 1.117 34 D HN 0.211 nan 8.370 nan 0.000 0.468 35 P HA -0.166 nan 4.420 nan 0.000 0.219 35 P C 1.765 179.083 177.300 0.030 0.000 1.144 35 P CA 0.804 63.921 63.100 0.030 0.000 0.806 35 P CB 0.439 32.154 31.700 0.025 0.000 0.771 36 I N -0.692 119.898 120.570 0.034 0.000 2.099 36 I HA -0.132 4.036 4.170 -0.004 0.000 0.239 36 I C 1.415 177.550 176.117 0.030 0.000 1.066 36 I CA 2.189 63.510 61.300 0.035 0.000 1.324 36 I CB -0.764 37.262 38.000 0.044 0.000 1.037 36 I HN 0.107 nan 8.210 nan 0.000 0.401 37 G N 0.972 109.784 108.800 0.019 0.000 2.465 37 G HA2 0.018 3.976 3.960 -0.004 0.000 0.230 37 G HA3 0.018 3.976 3.960 -0.004 0.000 0.230 37 G C -0.409 174.467 174.900 -0.041 0.000 1.324 37 G CA -0.820 44.285 45.100 0.008 0.000 0.878 37 G HN 0.176 nan 8.290 nan 0.000 0.497 38 R N -0.469 119.986 120.500 -0.076 0.000 2.604 38 R HA 0.691 5.029 4.340 -0.004 0.000 0.281 38 R C -0.732 175.480 176.300 -0.147 0.000 1.020 38 R CA -0.787 55.170 56.100 -0.237 0.000 0.899 38 R CB 2.162 32.252 30.300 -0.350 0.000 1.205 38 R HN 0.212 nan 8.270 nan 0.000 0.450 39 I N 2.811 123.227 120.570 -0.256 0.000 2.436 39 I HA 0.383 4.551 4.170 -0.004 0.000 0.289 39 I C -1.103 174.889 176.117 -0.209 0.000 1.010 39 I CA -0.815 60.424 61.300 -0.101 0.000 1.098 39 I CB 1.382 39.355 38.000 -0.045 0.000 1.266 39 I HN 0.438 nan 8.210 nan 0.000 0.434 40 Y N 6.072 126.367 120.300 -0.008 0.000 2.377 40 Y HA 0.670 5.217 4.550 -0.005 0.000 0.339 40 Y C -0.379 175.559 175.900 0.064 0.000 1.011 40 Y CA -0.718 57.394 58.100 0.021 0.000 1.093 40 Y CB 1.773 40.240 38.460 0.012 0.000 1.201 40 Y HN 0.278 nan 8.280 nan 0.000 0.455 41 L N 3.435 124.805 121.223 0.246 0.000 2.385 41 L HA 0.512 4.850 4.340 -0.004 0.000 0.273 41 L C -0.823 176.173 176.870 0.210 0.000 0.990 41 L CA -0.846 54.154 54.840 0.267 0.000 0.821 41 L CB 1.835 44.118 42.059 0.375 0.000 1.279 41 L HN 0.561 nan 8.230 nan 0.000 0.412 42 N N 3.344 122.145 118.700 0.168 0.000 2.442 42 N HA 0.633 5.371 4.740 -0.004 0.000 0.274 42 N C -1.419 174.133 175.510 0.071 0.000 1.002 42 N CA -0.309 52.735 53.050 -0.009 0.000 0.910 42 N CB 1.258 39.756 38.487 0.018 0.000 1.244 42 N HN 0.413 nan 8.380 nan 0.000 0.492 43 F N 0.743 120.692 119.950 -0.003 0.000 2.643 43 F HA 0.859 5.390 4.527 0.006 0.000 0.314 43 F C 0.112 175.882 175.800 -0.049 0.000 1.096 43 F CA -1.559 56.430 58.000 -0.018 0.000 0.953 43 F CB 0.308 39.300 39.000 -0.013 0.000 1.345 43 F HN 0.344 nan 8.300 nan 0.000 0.468 44 A N 0.615 123.541 122.820 0.176 0.000 2.475 44 A HA 0.332 4.650 4.320 -0.004 0.000 0.239 44 A C 0.157 177.790 177.584 0.081 0.000 1.087 44 A CA -0.373 51.707 52.037 0.072 0.000 0.779 44 A CB -0.088 18.952 19.000 0.066 0.000 1.036 44 A HN 0.683 nan 8.150 nan 0.000 0.506 45 E N -0.084 120.113 120.200 -0.006 0.000 2.415 45 E HA 0.197 4.544 4.350 -0.004 0.000 0.263 45 E C -0.700 175.913 176.600 0.022 0.000 0.995 45 E CA 0.101 56.479 56.400 -0.038 0.000 0.915 45 E CB 0.315 29.986 29.700 -0.048 0.000 0.951 45 E HN 0.349 nan 8.360 nan 0.000 0.449 46 L N 2.651 123.881 121.223 0.012 0.000 2.331 46 L HA 0.190 4.527 4.340 -0.004 0.000 0.275 46 L C 0.308 177.238 176.870 0.101 0.000 1.022 46 L CA -0.781 54.100 54.840 0.068 0.000 0.812 46 L CB 1.149 43.269 42.059 0.101 0.000 1.257 46 L HN 0.440 nan 8.230 nan 0.000 0.435 47 E N 1.297 121.569 120.200 0.119 0.000 2.415 47 E HA -0.019 4.328 4.350 -0.004 0.000 0.262 47 E C 0.564 177.341 176.600 0.295 0.000 1.038 47 E CA -0.144 56.356 56.400 0.166 0.000 0.921 47 E CB 0.255 30.026 29.700 0.119 0.000 0.950 47 E HN 0.352 nan 8.360 nan 0.000 0.438 48 F N 1.197 121.211 119.950 0.107 0.000 2.115 48 F HA -0.236 4.289 4.527 -0.005 0.000 0.300 48 F C 2.068 177.949 175.800 0.135 0.000 1.092 48 F CA 2.078 60.167 58.000 0.148 0.000 1.245 48 F CB -0.209 38.850 39.000 0.098 0.000 0.995 48 F HN 0.734 nan 8.300 nan 0.000 0.481 49 E N -0.698 119.626 120.200 0.207 0.000 2.072 49 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 49 E C 2.232 178.872 176.600 0.067 0.000 0.985 49 E CA 1.413 57.863 56.400 0.083 0.000 0.801 49 E CB -0.018 29.729 29.700 0.079 0.000 0.750 49 E HN 0.329 nan 8.360 nan 0.000 0.452 50 S N 0.409 116.176 115.700 0.112 0.000 2.406 50 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 50 S C 1.533 176.235 174.600 0.171 0.000 1.020 50 S CA 0.439 58.701 58.200 0.104 0.000 0.965 50 S CB -0.286 62.970 63.200 0.092 0.000 0.798 50 S HN 0.308 nan 8.310 nan 0.000 0.488 51 F N 2.838 122.802 119.950 0.024 0.000 2.146 51 F HA -0.047 4.476 4.527 -0.007 0.000 0.298 51 F C 2.661 178.435 175.800 -0.044 0.000 1.096 51 F CA 0.889 58.909 58.000 0.033 0.000 1.275 51 F CB -1.164 37.893 39.000 0.095 0.000 1.008 51 F HN 0.246 nan 8.300 nan 0.000 0.480 52 S N -0.058 115.584 115.700 -0.096 0.000 2.353 52 S HA -0.204 4.264 4.470 -0.004 0.000 0.222 52 S C 2.521 177.035 174.600 -0.143 0.000 1.035 52 S CA 2.205 60.263 58.200 -0.237 0.000 1.025 52 S CB -1.051 62.003 63.200 -0.243 0.000 0.902 52 S HN 0.579 nan 8.310 nan 0.000 0.440 53 S N 1.652 117.313 115.700 -0.065 0.000 2.359 53 S HA -0.093 4.375 4.470 -0.004 0.000 0.224 53 S C 1.910 176.482 174.600 -0.048 0.000 1.035 53 S CA 1.821 59.993 58.200 -0.046 0.000 1.018 53 S CB -0.968 62.221 63.200 -0.018 0.000 0.876 53 S HN 0.468 nan 8.310 nan 0.000 0.448 54 L N 0.639 121.848 121.223 -0.023 0.000 2.013 54 L HA -0.074 4.264 4.340 -0.004 0.000 0.212 54 L C 2.472 179.310 176.870 -0.054 0.000 1.073 54 L CA 2.060 56.886 54.840 -0.024 0.000 0.753 54 L CB -0.394 41.679 42.059 0.024 0.000 0.890 54 L HN 0.531 nan 8.230 nan 0.000 0.432 55 M N -1.691 117.840 119.600 -0.115 0.000 2.156 55 M HA -0.123 4.355 4.480 -0.004 0.000 0.264 55 M C 2.275 178.508 176.300 -0.112 0.000 1.067 55 M CA 1.443 56.653 55.300 -0.151 0.000 1.131 55 M CB -0.410 31.998 32.600 -0.320 0.000 1.368 55 M HN 0.434 nan 8.290 nan 0.000 0.416 56 A N 1.169 123.921 122.820 -0.114 0.000 1.903 56 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 56 A C 1.858 179.409 177.584 -0.056 0.000 1.191 56 A CA 2.282 54.271 52.037 -0.081 0.000 0.638 56 A CB -0.846 18.108 19.000 -0.078 0.000 0.823 56 A HN 0.666 nan 8.150 nan 0.000 0.451 57 E N -0.217 119.954 120.200 -0.050 0.000 2.046 57 E HA -0.089 4.259 4.350 -0.004 0.000 0.190 57 E C 1.921 178.502 176.600 -0.031 0.000 0.982 57 E CA 1.033 57.411 56.400 -0.037 0.000 0.800 57 E CB -0.492 29.188 29.700 -0.033 0.000 0.756 57 E HN 0.653 nan 8.360 nan 0.000 0.449 58 I N 1.496 122.047 120.570 -0.031 0.000 2.143 58 I HA -0.349 3.819 4.170 -0.004 0.000 0.245 58 I C 2.821 178.928 176.117 -0.017 0.000 1.068 58 I CA 1.591 62.879 61.300 -0.020 0.000 1.326 58 I CB -0.396 37.597 38.000 -0.012 0.000 1.028 58 I HN 0.052 nan 8.210 nan 0.000 0.412 59 R N 1.001 121.485 120.500 -0.027 0.000 2.285 59 R HA -0.072 4.266 4.340 -0.004 0.000 0.213 59 R C 2.004 178.292 176.300 -0.020 0.000 1.068 59 R CA 0.896 56.983 56.100 -0.022 0.000 1.004 59 R CB 0.015 30.294 30.300 -0.036 0.000 0.873 59 R HN 0.353 nan 8.270 nan 0.000 0.467 60 R N -0.277 120.211 120.500 -0.021 0.000 2.312 60 R HA 0.217 4.555 4.340 -0.004 0.000 0.205 60 R C 0.208 176.501 176.300 -0.012 0.000 0.904 60 R CA -0.216 55.874 56.100 -0.018 0.000 1.052 60 R CB 0.354 30.641 30.300 -0.021 0.000 1.014 60 R HN 0.147 nan 8.270 nan 0.000 0.503 61 I N 2.032 122.596 120.570 -0.010 0.000 2.775 61 I HA -0.079 4.089 4.170 -0.004 0.000 0.290 61 I C 0.716 176.832 176.117 -0.002 0.000 1.203 61 I CA -0.094 61.202 61.300 -0.006 0.000 1.433 61 I CB 0.578 38.576 38.000 -0.003 0.000 1.354 61 I HN 0.096 nan 8.210 nan 0.000 0.579 62 A N 4.999 127.818 122.820 -0.001 0.000 2.477 62 A HA 0.449 4.766 4.320 -0.004 0.000 0.246 62 A C 1.270 178.856 177.584 0.005 0.000 1.078 62 A CA 0.415 52.453 52.037 0.000 0.000 0.770 62 A CB -0.042 18.958 19.000 -0.000 0.000 1.011 62 A HN 1.231 nan 8.150 nan 0.000 0.494 63 G N 1.013 109.817 108.800 0.007 0.000 2.205 63 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.261 63 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.261 63 G C 0.313 175.226 174.900 0.021 0.000 0.980 63 G CA 0.221 45.329 45.100 0.013 0.000 0.632 63 G HN 1.388 nan 8.290 nan 0.000 0.533 64 V N 2.158 122.083 119.914 0.019 0.000 2.488 64 V HA 0.460 4.578 4.120 -0.004 0.000 0.277 64 V C 1.719 177.833 176.094 0.032 0.000 1.046 64 V CA 1.080 63.400 62.300 0.033 0.000 0.986 64 V CB 1.317 33.154 31.823 0.024 0.000 0.989 64 V HN 0.688 nan 8.190 nan 0.000 0.475 65 T N -0.178 114.410 114.554 0.056 0.000 3.040 65 T HA 0.235 4.583 4.350 -0.004 0.000 0.250 65 T C 0.161 174.853 174.700 -0.013 0.000 1.058 65 T CA 0.136 62.248 62.100 0.020 0.000 0.988 65 T CB 0.155 69.035 68.868 0.020 0.000 0.993 65 T HN 0.630 nan 8.240 nan 0.000 0.519 66 D N -0.632 119.792 120.400 0.040 0.000 2.798 66 D HA 0.469 5.107 4.640 -0.004 0.000 0.265 66 D C -1.996 174.380 176.300 0.125 0.000 1.223 66 D CA -0.451 53.550 54.000 0.001 0.000 0.743 66 D CB 1.658 42.322 40.800 -0.228 0.000 1.276 66 D HN 0.062 nan 8.370 nan 0.000 0.421 67 V N 1.122 121.082 119.914 0.077 0.000 2.851 67 V HA 0.803 4.921 4.120 -0.004 0.000 0.307 67 V C -0.723 175.409 176.094 0.063 0.000 1.129 67 V CA -0.936 61.419 62.300 0.091 0.000 0.932 67 V CB 1.958 33.792 31.823 0.018 0.000 1.024 67 V HN 0.780 nan 8.190 nan 0.000 0.426 68 R N 0.632 121.189 120.500 0.096 0.000 2.643 68 R HA 0.681 5.018 4.340 -0.004 0.000 0.269 68 R C -0.507 175.849 176.300 0.093 0.000 1.037 68 R CA -0.476 55.668 56.100 0.073 0.000 0.894 68 R CB 1.885 32.251 30.300 0.110 0.000 1.238 68 R HN 0.748 nan 8.270 nan 0.000 0.459 69 T N -0.623 113.984 114.554 0.088 0.000 2.860 69 T HA 0.425 4.773 4.350 -0.004 0.000 0.299 69 T C 0.014 174.779 174.700 0.108 0.000 1.045 69 T CA -0.509 61.681 62.100 0.150 0.000 1.071 69 T CB 1.404 70.389 68.868 0.195 0.000 0.985 69 T HN 0.407 nan 8.240 nan 0.000 0.537 70 V N 3.551 123.521 119.914 0.094 0.000 2.971 70 V HA 0.499 4.617 4.120 -0.004 0.000 0.309 70 V C -1.846 174.232 176.094 -0.027 0.000 1.130 70 V CA -2.000 60.349 62.300 0.082 0.000 0.964 70 V CB 2.577 34.508 31.823 0.180 0.000 1.029 70 V HN 0.876 nan 8.190 nan 0.000 0.427 71 P HA 0.088 nan 4.420 nan 0.000 0.227 71 P C -0.479 176.437 177.300 -0.640 0.000 1.161 71 P CA 0.760 63.574 63.100 -0.478 0.000 0.788 71 P CB 0.249 31.602 31.700 -0.578 0.000 0.822 72 W N -1.082 120.240 121.300 0.037 0.000 3.127 72 W HA 0.399 5.057 4.660 -0.004 0.000 0.330 72 W C 0.017 176.526 176.519 -0.017 0.000 1.187 72 W CA -1.181 56.166 57.345 0.002 0.000 1.198 72 W CB 0.931 30.383 29.460 -0.013 0.000 1.408 72 W HN -0.361 nan 8.180 nan 0.000 0.529 73 M N 2.553 122.283 119.600 0.216 0.000 2.226 73 M HA 0.126 4.604 4.480 -0.004 0.000 0.324 73 M C -1.436 174.773 176.300 -0.152 0.000 1.112 73 M CA -2.022 53.262 55.300 -0.027 0.000 1.176 73 M CB 0.100 32.702 32.600 0.002 0.000 1.430 73 M HN 0.113 nan 8.290 nan 0.000 0.462 74 P HA -0.163 nan 4.420 nan 0.000 0.216 74 P C 1.443 178.656 177.300 -0.146 0.000 1.153 74 P CA 2.037 64.964 63.100 -0.289 0.000 0.858 74 P CB -0.096 31.387 31.700 -0.361 0.000 0.789 75 S N -0.472 115.157 115.700 -0.118 0.000 2.383 75 S HA -0.234 4.234 4.470 -0.004 0.000 0.229 75 S C 1.893 176.461 174.600 -0.053 0.000 1.030 75 S CA 1.414 59.571 58.200 -0.073 0.000 1.002 75 S CB -1.252 61.913 63.200 -0.059 0.000 0.829 75 S HN 0.256 nan 8.310 nan 0.000 0.467 76 E N 1.041 121.218 120.200 -0.039 0.000 2.107 76 E HA -0.010 4.338 4.350 -0.004 0.000 0.191 76 E C 2.578 179.030 176.600 -0.246 0.000 0.982 76 E CA 0.601 56.958 56.400 -0.072 0.000 0.809 76 E CB -0.075 29.673 29.700 0.081 0.000 0.756 76 E HN 0.498 nan 8.360 nan 0.000 0.459 77 R N 0.901 121.300 120.500 -0.169 0.000 2.083 77 R HA -0.142 4.196 4.340 -0.004 0.000 0.237 77 R C 2.208 178.417 176.300 -0.152 0.000 1.137 77 R CA 0.942 56.930 56.100 -0.186 0.000 0.951 77 R CB -0.291 29.970 30.300 -0.066 0.000 0.851 77 R HN 0.165 nan 8.270 nan 0.000 0.434 78 E N 0.304 120.447 120.200 -0.094 0.000 2.070 78 E HA -0.232 4.116 4.350 -0.004 0.000 0.197 78 E C 1.927 178.508 176.600 -0.031 0.000 1.004 78 E CA 1.268 57.633 56.400 -0.059 0.000 0.805 78 E CB -0.379 29.294 29.700 -0.044 0.000 0.744 78 E HN 0.535 nan 8.360 nan 0.000 0.451 79 H N 0.036 119.008 119.070 -0.163 0.000 2.352 79 H HA -0.092 4.461 4.556 -0.004 0.000 0.299 79 H C 2.425 177.633 175.328 -0.200 0.000 1.097 79 H CA 1.125 57.072 56.048 -0.169 0.000 1.311 79 H CB 0.073 29.728 29.762 -0.178 0.000 1.377 79 H HN 0.077 nan 8.280 nan 0.000 0.504 80 L N 0.206 121.229 121.223 -0.333 0.000 2.046 80 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 80 L C 3.026 179.753 176.870 -0.238 0.000 1.077 80 L CA 0.995 55.594 54.840 -0.401 0.000 0.747 80 L CB -0.395 41.360 42.059 -0.507 0.000 0.896 80 L HN 0.335 nan 8.230 nan 0.000 0.432 81 A N -0.372 122.351 122.820 -0.162 0.000 1.969 81 A HA -0.105 4.212 4.320 -0.004 0.000 0.218 81 A C 2.211 179.751 177.584 -0.073 0.000 1.169 81 A CA 1.240 53.218 52.037 -0.098 0.000 0.635 81 A CB -0.499 18.460 19.000 -0.069 0.000 0.810 81 A HN 0.366 nan 8.150 nan 0.000 0.445 82 L N -1.072 120.113 121.223 -0.064 0.000 2.131 82 L HA -0.069 4.269 4.340 -0.004 0.000 0.206 82 L C 2.782 179.622 176.870 -0.050 0.000 1.087 82 L CA 1.089 55.908 54.840 -0.034 0.000 0.767 82 L CB -0.339 41.724 42.059 0.006 0.000 0.917 82 L HN 0.271 nan 8.230 nan 0.000 0.441 83 S N 0.110 115.748 115.700 -0.103 0.000 2.370 83 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 83 S C 2.182 176.721 174.600 -0.102 0.000 1.033 83 S CA 1.344 59.466 58.200 -0.130 0.000 1.011 83 S CB -0.275 62.769 63.200 -0.259 0.000 0.852 83 S HN 0.497 nan 8.310 nan 0.000 0.457 84 A N 1.293 124.050 122.820 -0.105 0.000 1.930 84 A HA 0.013 4.331 4.320 -0.004 0.000 0.217 84 A C 2.086 179.639 177.584 -0.052 0.000 1.175 84 A CA 1.023 53.014 52.037 -0.077 0.000 0.627 84 A CB -0.635 18.320 19.000 -0.075 0.000 0.815 84 A HN 0.445 nan 8.150 nan 0.000 0.443 85 L N -1.100 120.097 121.223 -0.044 0.000 1.976 85 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 85 L C 2.572 179.425 176.870 -0.030 0.000 1.071 85 L CA 1.497 56.320 54.840 -0.028 0.000 0.746 85 L CB -0.792 41.256 42.059 -0.019 0.000 0.890 85 L HN 0.484 nan 8.230 nan 0.000 0.432 86 L N 0.342 121.546 121.223 -0.032 0.000 2.021 86 L HA -0.275 4.063 4.340 -0.004 0.000 0.215 86 L C 2.307 179.152 176.870 -0.043 0.000 1.074 86 L CA 1.952 56.771 54.840 -0.035 0.000 0.760 86 L CB -0.565 41.477 42.059 -0.029 0.000 0.889 86 L HN 0.238 nan 8.230 nan 0.000 0.433 87 E N -0.766 119.407 120.200 -0.045 0.000 2.208 87 E HA -0.067 4.281 4.350 -0.004 0.000 0.193 87 E C 2.126 178.703 176.600 -0.038 0.000 0.988 87 E CA 0.794 57.168 56.400 -0.044 0.000 0.828 87 E CB -0.249 29.422 29.700 -0.048 0.000 0.763 87 E HN 0.679 nan 8.360 nan 0.000 0.478 88 A N 1.125 123.924 122.820 -0.035 0.000 2.014 88 A HA -0.019 4.298 4.320 -0.004 0.000 0.218 88 A C 1.084 178.652 177.584 -0.027 0.000 1.163 88 A CA 0.169 52.190 52.037 -0.027 0.000 0.652 88 A CB -0.387 18.600 19.000 -0.021 0.000 0.808 88 A HN 0.114 nan 8.150 nan 0.000 0.449 89 L N 1.176 122.377 121.223 -0.035 0.000 2.628 89 L HA 0.002 4.339 4.340 -0.004 0.000 0.274 89 L C -0.984 175.859 176.870 -0.046 0.000 1.209 89 L CA -0.990 53.824 54.840 -0.043 0.000 0.930 89 L CB 0.275 42.290 42.059 -0.073 0.000 1.183 89 L HN 0.249 nan 8.230 nan 0.000 0.492 90 P HA -0.086 nan 4.420 nan 0.000 0.217 90 P C 0.251 177.536 177.300 -0.025 0.000 1.151 90 P CA 1.163 64.253 63.100 -0.017 0.000 0.828 90 P CB 0.455 32.156 31.700 0.002 0.000 0.788 91 E N -0.155 120.022 120.200 -0.037 0.000 2.222 91 E HA 0.363 4.711 4.350 -0.004 0.000 0.267 91 E C -2.485 174.041 176.600 -0.125 0.000 0.963 91 E CA -2.873 53.503 56.400 -0.041 0.000 0.837 91 E CB 0.728 30.448 29.700 0.033 0.000 1.183 91 E HN -0.019 nan 8.360 nan 0.000 0.403 92 P HA -0.042 nan 4.420 nan 0.000 0.262 92 P C -1.131 176.055 177.300 -0.191 0.000 1.182 92 P CA 0.334 63.332 63.100 -0.170 0.000 0.761 92 P CB 0.423 31.966 31.700 -0.261 0.000 0.795 93 V N 4.619 124.446 119.914 -0.145 0.000 2.709 93 V HA 0.589 4.707 4.120 -0.004 0.000 0.308 93 V C -0.076 175.993 176.094 -0.043 0.000 1.062 93 V CA -0.611 61.609 62.300 -0.133 0.000 0.901 93 V CB 1.680 33.403 31.823 -0.166 0.000 1.003 93 V HN 0.350 nan 8.190 nan 0.000 0.425 94 L N 2.236 123.451 121.223 -0.014 0.000 2.409 94 L HA 1.054 5.392 4.340 -0.004 0.000 0.255 94 L C -0.224 176.652 176.870 0.010 0.000 1.027 94 L CA -0.571 54.268 54.840 -0.001 0.000 0.834 94 L CB 2.099 44.157 42.059 -0.001 0.000 1.426 94 L HN 0.654 nan 8.230 nan 0.000 0.411 95 S N -0.001 115.704 115.700 0.008 0.000 2.638 95 S HA 0.993 5.461 4.470 -0.004 0.000 0.302 95 S C -0.434 174.173 174.600 0.011 0.000 1.096 95 S CA -0.097 58.120 58.200 0.029 0.000 0.953 95 S CB 1.914 65.134 63.200 0.033 0.000 1.107 95 S HN 1.891 nan 8.310 nan 0.000 0.503 96 V N -0.871 119.066 119.914 0.038 0.000 3.007 96 V HA 0.774 4.892 4.120 -0.004 0.000 0.311 96 V C -0.892 175.233 176.094 0.051 0.000 1.120 96 V CA -0.978 61.336 62.300 0.024 0.000 0.980 96 V CB 1.495 33.325 31.823 0.012 0.000 1.033 96 V HN 1.082 nan 8.190 nan 0.000 0.429 97 D N 3.451 123.870 120.400 0.032 0.000 2.478 97 D HA 0.257 4.895 4.640 -0.004 0.000 0.274 97 D C 1.019 177.350 176.300 0.052 0.000 1.234 97 D CA -0.732 53.289 54.000 0.036 0.000 1.069 97 D CB 0.413 41.221 40.800 0.013 0.000 1.113 97 D HN 0.368 nan 8.370 nan 0.000 0.571 98 M N -1.093 118.531 119.600 0.040 0.000 2.549 98 M HA -0.024 4.454 4.480 -0.004 0.000 0.260 98 M C 1.667 177.990 176.300 0.039 0.000 1.076 98 M CA 1.249 56.573 55.300 0.040 0.000 1.090 98 M CB -1.499 31.114 32.600 0.021 0.000 1.418 98 M HN 0.722 nan 8.290 nan 0.000 0.486 99 K N 0.199 120.618 120.400 0.031 0.000 2.410 99 K HA 0.264 4.582 4.320 -0.004 0.000 0.200 99 K C 1.070 177.691 176.600 0.035 0.000 1.023 99 K CA 0.880 57.183 56.287 0.026 0.000 1.149 99 K CB -1.043 31.462 32.500 0.008 0.000 0.859 99 K HN 0.563 nan 8.250 nan 0.000 0.514 100 S N -0.809 114.925 115.700 0.056 0.000 3.358 100 S HA -0.243 4.225 4.470 -0.004 0.000 0.309 100 S C 0.293 174.879 174.600 -0.024 0.000 1.247 100 S CA 1.463 59.693 58.200 0.050 0.000 0.961 100 S CB -2.254 61.010 63.200 0.106 0.000 1.074 100 S HN 0.797 nan 8.310 nan 0.000 0.625 101 K N 1.070 121.458 120.400 -0.021 0.000 2.350 101 K HA 0.420 4.738 4.320 -0.004 0.000 0.279 101 K C 0.189 176.761 176.600 -0.047 0.000 1.027 101 K CA -0.168 56.094 56.287 -0.042 0.000 0.969 101 K CB 0.878 33.357 32.500 -0.035 0.000 0.954 101 K HN 0.277 nan 8.250 nan 0.000 0.474 102 V N 4.684 124.559 119.914 -0.065 0.000 2.529 102 V HA -0.084 4.034 4.120 -0.004 0.000 0.292 102 V C 1.015 177.088 176.094 -0.034 0.000 1.028 102 V CA 0.342 62.603 62.300 -0.064 0.000 1.074 102 V CB 1.016 32.788 31.823 -0.086 0.000 0.958 102 V HN 0.901 nan 8.190 nan 0.000 0.481 103 D N 3.813 124.200 120.400 -0.022 0.000 2.584 103 D HA 0.092 4.730 4.640 -0.004 0.000 0.254 103 D C 0.621 176.917 176.300 -0.008 0.000 1.085 103 D CA 0.621 54.614 54.000 -0.013 0.000 0.971 103 D CB 0.278 41.074 40.800 -0.007 0.000 1.103 103 D HN 0.347 nan 8.370 nan 0.000 0.453 104 M N 0.331 119.929 119.600 -0.004 0.000 2.644 104 M HA 0.682 5.160 4.480 -0.004 0.000 0.316 104 M C -1.432 174.866 176.300 -0.003 0.000 1.200 104 M CA -1.063 54.236 55.300 -0.001 0.000 0.944 104 M CB 1.665 34.268 32.600 0.005 0.000 1.691 104 M HN 0.160 nan 8.290 nan 0.000 0.471 105 A N 3.034 125.854 122.820 -0.000 0.000 2.513 105 A HA 0.563 4.881 4.320 -0.004 0.000 0.296 105 A C -0.824 176.758 177.584 -0.003 0.000 1.052 105 A CA -0.927 51.114 52.037 0.006 0.000 0.714 105 A CB 1.007 20.024 19.000 0.028 0.000 1.279 105 A HN 0.839 nan 8.150 nan 0.000 0.397 106 N N 2.479 121.169 118.700 -0.017 0.000 2.424 106 N HA 0.352 5.090 4.740 -0.004 0.000 0.257 106 N C -2.179 173.317 175.510 -0.024 0.000 1.250 106 N CA -1.643 51.389 53.050 -0.030 0.000 0.946 106 N CB 0.193 38.650 38.487 -0.050 0.000 1.175 106 N HN 0.136 nan 8.380 nan 0.000 0.477 107 P HA -0.143 nan 4.420 nan 0.000 0.216 107 P C 1.161 178.439 177.300 -0.036 0.000 1.153 107 P CA 2.580 65.666 63.100 -0.024 0.000 0.858 107 P CB -0.147 31.539 31.700 -0.024 0.000 0.789 108 A N -0.707 122.083 122.820 -0.050 0.000 1.927 108 A HA -0.265 4.053 4.320 -0.004 0.000 0.220 108 A C 2.387 179.901 177.584 -0.116 0.000 1.185 108 A CA 2.507 54.501 52.037 -0.072 0.000 0.639 108 A CB -1.626 17.329 19.000 -0.075 0.000 0.820 108 A HN 0.164 nan 8.150 nan 0.000 0.451 109 S N -1.293 114.353 115.700 -0.091 0.000 2.368 109 S HA -0.171 4.297 4.470 -0.004 0.000 0.224 109 S C 1.968 176.571 174.600 0.005 0.000 1.029 109 S CA 1.280 59.437 58.200 -0.071 0.000 0.988 109 S CB -0.649 62.602 63.200 0.085 0.000 0.838 109 S HN 0.738 nan 8.310 nan 0.000 0.462 110 C N 1.496 120.812 119.300 0.028 0.000 2.413 110 C HA -0.108 4.350 4.460 -0.004 0.000 0.276 110 C C 3.447 178.444 174.990 0.010 0.000 1.248 110 C CA 1.351 60.398 59.018 0.048 0.000 1.742 110 C CB -1.650 26.106 27.740 0.026 0.000 2.017 110 C HN 0.802 nan 8.230 nan 0.000 0.481 111 Q N 0.034 119.813 119.800 -0.035 0.000 2.020 111 Q HA -0.199 4.138 4.340 -0.004 0.000 0.202 111 Q C 2.026 177.966 176.000 -0.100 0.000 0.982 111 Q CA 2.002 57.774 55.803 -0.051 0.000 0.838 111 Q CB -1.003 27.705 28.738 -0.049 0.000 0.899 111 Q HN 0.650 nan 8.270 nan 0.000 0.423 112 L N -0.444 120.647 121.223 -0.220 0.000 1.970 112 L HA -0.059 4.279 4.340 -0.004 0.000 0.212 112 L C 2.227 178.869 176.870 -0.379 0.000 1.071 112 L CA 2.250 56.854 54.840 -0.394 0.000 0.751 112 L CB -0.835 40.749 42.059 -0.792 0.000 0.889 112 L HN 0.489 nan 8.230 nan 0.000 0.432 113 F N 0.613 120.517 119.950 -0.076 0.000 2.802 113 F HA 0.302 4.827 4.527 -0.004 0.000 0.300 113 F C 1.813 177.573 175.800 -0.066 0.000 1.168 113 F CA 0.394 58.342 58.000 -0.087 0.000 1.433 113 F CB -1.209 37.713 39.000 -0.130 0.000 1.115 113 F HN 0.257 nan 8.300 nan 0.000 0.582 114 G N 1.302 110.139 108.800 0.061 0.000 2.338 114 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.296 114 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.296 114 G C -0.159 174.771 174.900 0.050 0.000 1.040 114 G CA 0.022 45.147 45.100 0.041 0.000 1.004 114 G HN 0.451 nan 8.290 nan 0.000 0.509 115 Q N -1.034 118.804 119.800 0.063 0.000 2.309 115 Q HA 0.646 4.984 4.340 -0.004 0.000 0.273 115 Q C 0.151 176.183 176.000 0.052 0.000 1.040 115 Q CA -0.442 55.394 55.803 0.055 0.000 0.834 115 Q CB 1.665 30.434 28.738 0.052 0.000 1.345 115 Q HN 0.624 nan 8.270 nan 0.000 0.414 116 K N 1.146 121.571 120.400 0.041 0.000 2.380 116 K HA 0.072 4.390 4.320 -0.004 0.000 0.267 116 K C 0.751 177.374 176.600 0.038 0.000 0.990 116 K CA 0.070 56.377 56.287 0.033 0.000 0.946 116 K CB 0.034 32.548 32.500 0.024 0.000 0.937 116 K HN 0.691 nan 8.250 nan 0.000 0.491 117 L N 0.803 122.043 121.223 0.029 0.000 2.043 117 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 117 L C 2.054 178.938 176.870 0.025 0.000 1.075 117 L CA 2.749 57.605 54.840 0.026 0.000 0.752 117 L CB -0.562 41.505 42.059 0.014 0.000 0.891 117 L HN 0.969 nan 8.230 nan 0.000 0.432 118 D N -0.767 119.644 120.400 0.019 0.000 2.126 118 D HA -0.258 4.380 4.640 -0.004 0.000 0.190 118 D C 2.332 178.642 176.300 0.017 0.000 1.001 118 D CA 1.830 55.838 54.000 0.013 0.000 0.841 118 D CB 0.018 40.824 40.800 0.010 0.000 0.949 118 D HN 0.299 nan 8.370 nan 0.000 0.446 119 R N -0.808 119.715 120.500 0.037 0.000 2.090 119 R HA -0.025 4.313 4.340 -0.004 0.000 0.228 119 R C 2.077 178.466 176.300 0.149 0.000 1.110 119 R CA 0.305 56.445 56.100 0.067 0.000 0.973 119 R CB -0.235 30.121 30.300 0.093 0.000 0.869 119 R HN 0.166 nan 8.270 nan 0.000 0.440 120 L N 1.153 122.452 121.223 0.126 0.000 2.043 120 L HA -0.194 4.144 4.340 -0.004 0.000 0.212 120 L C 1.889 178.829 176.870 0.116 0.000 1.075 120 L CA 1.763 56.681 54.840 0.131 0.000 0.752 120 L CB -0.489 41.590 42.059 0.032 0.000 0.891 120 L HN 0.074 nan 8.230 nan 0.000 0.432 121 R N -0.707 119.815 120.500 0.037 0.000 2.303 121 R HA -0.153 4.185 4.340 -0.004 0.000 0.225 121 R C 1.636 177.903 176.300 -0.054 0.000 1.114 121 R CA 1.259 57.353 56.100 -0.009 0.000 1.007 121 R CB -0.488 29.803 30.300 -0.014 0.000 0.861 121 R HN 0.604 nan 8.270 nan 0.000 0.471 122 N N -0.873 117.760 118.700 -0.113 0.000 2.494 122 N HA -0.047 4.691 4.740 -0.004 0.000 0.182 122 N C -0.349 174.931 175.510 -0.382 0.000 1.076 122 N CA 0.239 53.125 53.050 -0.274 0.000 0.908 122 N CB 0.180 38.453 38.487 -0.357 0.000 0.967 122 N HN 0.265 nan 8.380 nan 0.000 0.449 123 H N -0.491 118.522 119.070 -0.095 0.000 2.463 123 H HA 0.203 4.757 4.556 -0.003 0.000 0.332 123 H C 0.241 175.486 175.328 -0.139 0.000 1.127 123 H CA -0.783 55.192 56.048 -0.121 0.000 1.238 123 H CB 1.073 30.733 29.762 -0.171 0.000 1.478 123 H HN -0.020 nan 8.280 nan 0.000 0.499 124 T N -0.551 113.996 114.554 -0.012 0.000 2.856 124 T HA 0.211 4.559 4.350 -0.004 0.000 0.306 124 T C 1.590 176.185 174.700 -0.174 0.000 1.062 124 T CA -0.318 61.741 62.100 -0.068 0.000 1.083 124 T CB 1.091 69.941 68.868 -0.030 0.000 0.984 124 T HN 0.725 nan 8.240 nan 0.000 0.542 125 A N 1.570 124.195 122.820 -0.325 0.000 1.940 125 A HA 0.141 4.459 4.320 -0.004 0.000 0.219 125 A C 2.526 179.804 177.584 -0.509 0.000 1.176 125 A CA 1.592 53.202 52.037 -0.711 0.000 0.631 125 A CB -1.403 16.732 19.000 -1.442 0.000 0.814 125 A HN 1.260 nan 8.150 nan 0.000 0.446 126 A N -1.012 121.736 122.820 -0.119 0.000 2.239 126 A HA -0.001 4.317 4.320 -0.004 0.000 0.209 126 A C 1.815 179.421 177.584 0.037 0.000 1.171 126 A CA 1.042 53.158 52.037 0.131 0.000 0.768 126 A CB -0.378 18.752 19.000 0.217 0.000 0.790 126 A HN 0.689 nan 8.150 nan 0.000 0.478 127 Q N -0.999 118.774 119.800 -0.045 0.000 2.424 127 Q HA 0.256 4.594 4.340 -0.004 0.000 0.204 127 Q C 1.322 177.238 176.000 -0.140 0.000 0.933 127 Q CA 0.443 56.224 55.803 -0.036 0.000 0.929 127 Q CB 0.170 28.942 28.738 0.056 0.000 1.037 127 Q HN 0.657 nan 8.270 nan 0.000 0.511 128 L N -0.647 120.431 121.223 -0.242 0.000 2.577 128 L HA 0.305 4.643 4.340 -0.004 0.000 0.225 128 L C 0.325 177.133 176.870 -0.103 0.000 1.053 128 L CA 0.212 54.813 54.840 -0.400 0.000 0.866 128 L CB 0.878 42.361 42.059 -0.960 0.000 1.132 128 L HN 0.052 nan 8.230 nan 0.000 0.486 129 I N 0.357 120.930 120.570 0.005 0.000 2.439 129 I HA 0.239 4.407 4.170 -0.004 0.000 0.285 129 I C -0.706 175.577 176.117 0.277 0.000 1.021 129 I CA -0.543 60.889 61.300 0.221 0.000 1.091 129 I CB 1.654 39.857 38.000 0.338 0.000 1.242 129 I HN 0.050 nan 8.210 nan 0.000 0.439 130 N N 3.744 122.572 118.700 0.214 0.000 2.445 130 N HA 0.319 5.057 4.740 -0.004 0.000 0.264 130 N C 0.979 176.606 175.510 0.196 0.000 1.227 130 N CA 0.735 53.895 53.050 0.183 0.000 0.963 130 N CB 1.520 40.085 38.487 0.131 0.000 1.188 130 N HN 0.975 nan 8.380 nan 0.000 0.491 131 G N -0.131 108.760 108.800 0.151 0.000 2.132 131 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.234 131 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.234 131 G C -0.512 174.479 174.900 0.152 0.000 0.989 131 G CA -0.088 45.089 45.100 0.129 0.000 0.676 131 G HN 0.511 nan 8.290 nan 0.000 0.522 132 F N 0.670 120.558 119.950 -0.103 0.000 2.604 132 F HA 0.562 5.087 4.527 -0.004 0.000 0.316 132 F C -1.064 174.544 175.800 -0.321 0.000 1.136 132 F CA -1.754 56.040 58.000 -0.344 0.000 0.989 132 F CB 1.394 39.941 39.000 -0.754 0.000 1.258 132 F HN -0.085 nan 8.300 nan 0.000 0.451 133 N N 6.609 124.676 118.700 -1.056 0.000 2.663 133 N HA 0.135 4.873 4.740 -0.004 0.000 0.250 133 N C 0.679 175.664 175.510 -0.874 0.000 1.129 133 N CA 0.145 52.784 53.050 -0.685 0.000 0.995 133 N CB 0.097 38.325 38.487 -0.431 0.000 1.324 133 N HN 0.555 nan 8.380 nan 0.000 0.512 134 F N 0.519 120.278 119.950 -0.318 0.000 2.206 134 F HA -0.031 4.494 4.527 -0.003 0.000 0.298 134 F C 2.136 178.005 175.800 0.114 0.000 1.090 134 F CA 0.529 58.560 58.000 0.051 0.000 1.323 134 F CB 0.119 39.236 39.000 0.195 0.000 1.028 134 F HN 0.400 nan 8.300 nan 0.000 0.492 135 L N 0.200 121.546 121.223 0.204 0.000 2.044 135 L HA -0.179 4.159 4.340 -0.004 0.000 0.205 135 L C 2.652 179.562 176.870 0.068 0.000 1.075 135 L CA 1.497 56.417 54.840 0.133 0.000 0.747 135 L CB -0.482 41.625 42.059 0.081 0.000 0.903 135 L HN 0.117 nan 8.230 nan 0.000 0.435 136 R N -0.767 119.733 120.500 -0.000 0.000 2.096 136 R HA -0.293 4.045 4.340 -0.004 0.000 0.240 136 R C 2.212 178.517 176.300 0.009 0.000 1.139 136 R CA 2.600 58.682 56.100 -0.030 0.000 0.952 136 R CB -0.695 29.552 30.300 -0.087 0.000 0.854 136 R HN 0.556 nan 8.270 nan 0.000 0.436 137 W N 0.607 121.798 121.300 -0.182 0.000 2.363 137 W HA -0.188 4.470 4.660 -0.004 0.000 0.296 137 W C 1.529 178.050 176.519 0.004 0.000 1.212 137 W CA 0.713 58.002 57.345 -0.093 0.000 1.260 137 W CB -0.219 29.223 29.460 -0.030 0.000 1.131 137 W HN 0.101 nan 8.180 nan 0.000 0.530 138 L N 1.041 122.307 121.223 0.072 0.000 2.042 138 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 138 L C 1.983 178.759 176.870 -0.158 0.000 1.076 138 L CA 1.952 56.734 54.840 -0.097 0.000 0.749 138 L CB -1.505 40.611 42.059 0.096 0.000 0.893 138 L HN 0.140 nan 8.230 nan 0.000 0.432 139 E N -1.472 118.674 120.200 -0.089 0.000 2.502 139 E HA -0.005 4.343 4.350 -0.004 0.000 0.194 139 E C 1.621 178.151 176.600 -0.117 0.000 1.062 139 E CA 0.376 56.725 56.400 -0.085 0.000 0.867 139 E CB 0.056 29.729 29.700 -0.044 0.000 0.888 139 E HN 0.383 nan 8.360 nan 0.000 0.510 140 S N 0.696 116.286 115.700 -0.184 0.000 2.593 140 S HA -0.022 4.446 4.470 -0.004 0.000 0.217 140 S C 0.096 174.578 174.600 -0.196 0.000 0.966 140 S CA -0.041 58.053 58.200 -0.176 0.000 0.914 140 S CB -0.053 63.028 63.200 -0.197 0.000 0.776 140 S HN 0.278 nan 8.310 nan 0.000 0.523 141 E N 1.242 121.304 120.200 -0.230 0.000 2.246 141 E HA -0.125 4.223 4.350 -0.004 0.000 0.211 141 E C -2.615 173.830 176.600 -0.258 0.000 1.278 141 E CA -0.003 56.271 56.400 -0.210 0.000 0.694 141 E CB -1.426 28.198 29.700 -0.127 0.000 1.166 141 E HN 0.440 nan 8.360 nan 0.000 0.370 142 P HA -0.046 nan 4.420 nan 0.000 0.271 142 P C 0.296 177.477 177.300 -0.197 0.000 1.218 142 P CA 0.162 63.012 63.100 -0.416 0.000 0.780 142 P CB 0.857 31.968 31.700 -0.983 0.000 0.901 143 Q N 0.265 120.027 119.800 -0.062 0.000 2.396 143 Q HA 0.114 4.452 4.340 -0.004 0.000 0.220 143 Q C -0.071 175.964 176.000 0.057 0.000 0.900 143 Q CA 0.697 56.494 55.803 -0.011 0.000 0.925 143 Q CB 0.494 29.231 28.738 -0.003 0.000 1.065 143 Q HN 0.549 nan 8.270 nan 0.000 0.535 144 D N 0.420 120.895 120.400 0.124 0.000 2.340 144 D HA 0.273 4.911 4.640 -0.004 0.000 0.243 144 D C -0.504 175.975 176.300 0.297 0.000 0.988 144 D CA -0.330 53.771 54.000 0.169 0.000 0.959 144 D CB 1.672 42.562 40.800 0.150 0.000 1.226 144 D HN -0.210 nan 8.370 nan 0.000 0.509 145 S N 0.097 115.931 115.700 0.222 0.000 2.573 145 S HA 0.081 4.549 4.470 -0.004 0.000 0.277 145 S C -0.217 174.495 174.600 0.187 0.000 1.346 145 S CA 0.136 58.460 58.200 0.207 0.000 1.034 145 S CB 0.216 63.461 63.200 0.075 0.000 0.879 145 S HN 0.394 nan 8.310 nan 0.000 0.528 146 H N 1.689 120.705 119.070 -0.090 0.000 2.600 146 H HA 0.421 4.975 4.556 -0.004 0.000 0.357 146 H C -0.648 174.459 175.328 -0.368 0.000 1.106 146 H CA -0.575 55.325 56.048 -0.247 0.000 1.193 146 H CB 0.730 30.185 29.762 -0.511 0.000 1.594 146 H HN 0.526 nan 8.280 nan 0.000 0.526 147 N N 3.690 121.965 118.700 -0.707 0.000 2.372 147 N HA 0.204 4.941 4.740 -0.004 0.000 0.291 147 N C -1.045 174.061 175.510 -0.674 0.000 1.024 147 N CA -0.539 52.159 53.050 -0.587 0.000 0.873 147 N CB 2.151 40.392 38.487 -0.409 0.000 1.206 147 N HN 0.559 nan 8.380 nan 0.000 0.486 148 E N 0.748 120.650 120.200 -0.497 0.000 2.292 148 E HA 0.248 4.596 4.350 -0.004 0.000 0.272 148 E C -1.300 175.111 176.600 -0.314 0.000 0.881 148 E CA -0.558 55.640 56.400 -0.337 0.000 0.754 148 E CB 0.836 30.328 29.700 -0.347 0.000 1.201 148 E HN 0.382 nan 8.360 nan 0.000 0.425 149 H N 2.344 121.384 119.070 -0.050 0.000 2.668 149 H HA 0.397 4.951 4.556 -0.003 0.000 0.303 149 H C -0.078 175.276 175.328 0.044 0.000 1.074 149 H CA -0.190 55.859 56.048 0.003 0.000 1.406 149 H CB 0.538 30.299 29.762 -0.002 0.000 1.442 149 H HN 0.322 nan 8.280 nan 0.000 0.482 150 V N 1.349 121.378 119.914 0.191 0.000 3.001 150 V HA 0.551 4.669 4.120 -0.004 0.000 0.314 150 V C -0.289 175.954 176.094 0.248 0.000 1.099 150 V CA -1.012 61.405 62.300 0.196 0.000 0.989 150 V CB 2.132 34.065 31.823 0.182 0.000 1.040 150 V HN 0.404 nan 8.190 nan 0.000 0.434 151 V N 4.172 124.215 119.914 0.215 0.000 2.448 151 V HA 0.677 4.795 4.120 -0.004 0.000 0.295 151 V C -0.699 175.538 176.094 0.238 0.000 1.025 151 V CA -0.467 61.960 62.300 0.213 0.000 0.859 151 V CB 1.284 33.181 31.823 0.122 0.000 0.988 151 V HN 0.823 nan 8.190 nan 0.000 0.431 152 I N 6.879 127.641 120.570 0.320 0.000 2.439 152 I HA 0.514 4.682 4.170 -0.004 0.000 0.283 152 I C 0.016 176.265 176.117 0.220 0.000 1.023 152 I CA -0.719 60.733 61.300 0.253 0.000 1.100 152 I CB 1.652 39.733 38.000 0.134 0.000 1.238 152 I HN 0.638 nan 8.210 nan 0.000 0.445 153 N N 4.853 123.637 118.700 0.140 0.000 2.740 153 N HA -0.195 4.542 4.740 -0.004 0.000 0.248 153 N C 1.015 176.575 175.510 0.082 0.000 1.062 153 N CA 1.320 54.428 53.050 0.096 0.000 0.704 153 N CB -1.041 37.490 38.487 0.073 0.000 0.968 153 N HN 1.194 nan 8.380 nan 0.000 0.547 154 G N -1.091 107.757 108.800 0.081 0.000 2.196 154 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.268 154 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.268 154 G C -0.085 174.826 174.900 0.017 0.000 0.975 154 G CA 0.905 46.033 45.100 0.046 0.000 0.648 154 G HN 0.600 nan 8.290 nan 0.000 0.538 155 Q N 0.338 120.160 119.800 0.037 0.000 2.271 155 Q HA 0.419 4.757 4.340 -0.004 0.000 0.258 155 Q C -0.047 175.817 176.000 -0.227 0.000 0.936 155 Q CA -0.555 55.171 55.803 -0.129 0.000 0.909 155 Q CB 1.042 29.679 28.738 -0.170 0.000 1.253 155 Q HN 0.432 nan 8.270 nan 0.000 0.440 156 N N 2.425 120.929 118.700 -0.327 0.000 2.488 156 N HA 0.332 5.070 4.740 -0.004 0.000 0.274 156 N C -1.258 173.986 175.510 -0.443 0.000 1.111 156 N CA 0.157 53.078 53.050 -0.215 0.000 0.974 156 N CB 0.638 39.057 38.487 -0.113 0.000 1.089 156 N HN 0.293 nan 8.380 nan 0.000 0.465 157 F N 1.222 121.211 119.950 0.065 0.000 2.565 157 F HA 0.339 4.864 4.527 -0.003 0.000 0.313 157 F C -0.092 175.739 175.800 0.051 0.000 1.091 157 F CA -1.022 57.007 58.000 0.048 0.000 0.915 157 F CB 1.216 40.230 39.000 0.023 0.000 1.208 157 F HN 0.203 nan 8.300 nan 0.000 0.453 158 L N 4.142 125.464 121.223 0.166 0.000 2.290 158 L HA 0.518 4.856 4.340 -0.004 0.000 0.284 158 L C -0.622 176.236 176.870 -0.019 0.000 1.078 158 L CA -0.167 54.632 54.840 -0.068 0.000 0.815 158 L CB 0.761 42.749 42.059 -0.118 0.000 1.162 158 L HN 0.728 nan 8.230 nan 0.000 0.435 159 M N 5.004 124.529 119.600 -0.126 0.000 2.181 159 M HA 0.413 4.891 4.480 -0.004 0.000 0.323 159 M C -1.050 175.122 176.300 -0.213 0.000 1.004 159 M CA -0.394 54.840 55.300 -0.112 0.000 0.941 159 M CB 1.110 33.635 32.600 -0.125 0.000 1.579 159 M HN 0.738 nan 8.290 nan 0.000 0.427 160 E N 5.114 125.231 120.200 -0.140 0.000 2.145 160 E HA 0.478 4.826 4.350 -0.004 0.000 0.270 160 E C -1.796 174.729 176.600 -0.125 0.000 0.906 160 E CA -0.537 55.761 56.400 -0.170 0.000 0.761 160 E CB 1.706 31.319 29.700 -0.145 0.000 1.116 160 E HN 0.807 nan 8.360 nan 0.000 0.408 161 I N 3.733 124.158 120.570 -0.241 0.000 2.406 161 I HA 0.419 4.587 4.170 -0.004 0.000 0.290 161 I C -1.222 174.857 176.117 -0.063 0.000 0.999 161 I CA -0.170 61.003 61.300 -0.211 0.000 1.124 161 I CB 1.694 39.410 38.000 -0.473 0.000 1.289 161 I HN 0.441 nan 8.210 nan 0.000 0.441 162 T N 7.657 122.319 114.554 0.180 0.000 2.841 162 T HA 0.497 4.845 4.350 -0.004 0.000 0.283 162 T C -2.690 172.256 174.700 0.410 0.000 1.000 162 T CA -1.260 61.021 62.100 0.301 0.000 0.977 162 T CB 1.755 70.724 68.868 0.168 0.000 0.979 162 T HN 0.342 nan 8.240 nan 0.000 0.446 163 P HA 0.322 nan 4.420 nan 0.000 0.276 163 P C -0.985 176.409 177.300 0.156 0.000 1.230 163 P CA -0.453 62.776 63.100 0.214 0.000 0.776 163 P CB 0.518 32.256 31.700 0.064 0.000 0.888 164 V N 5.844 125.845 119.914 0.144 0.000 2.357 164 V HA 0.288 4.406 4.120 -0.004 0.000 0.284 164 V C 0.120 176.330 176.094 0.193 0.000 1.018 164 V CA 0.018 62.409 62.300 0.152 0.000 0.841 164 V CB -0.445 31.458 31.823 0.134 0.000 0.991 164 V HN 0.727 nan 8.190 nan 0.000 0.437 165 Y N 4.125 124.440 120.300 0.024 0.000 2.916 165 Y HA -0.297 4.251 4.550 -0.003 0.000 0.465 165 Y C -0.052 175.849 175.900 0.001 0.000 1.210 165 Y CA 0.595 58.702 58.100 0.011 0.000 2.458 165 Y CB -0.457 38.009 38.460 0.009 0.000 1.246 165 Y HN 0.389 nan 8.280 nan 0.000 0.635 166 L N 3.935 125.044 121.223 -0.191 0.000 2.384 166 L HA 0.167 4.505 4.340 -0.004 0.000 0.258 166 L C 0.042 176.941 176.870 0.047 0.000 1.266 166 L CA 0.498 55.254 54.840 -0.139 0.000 1.162 166 L CB -1.280 40.622 42.059 -0.261 0.000 1.375 166 L HN 0.632 nan 8.230 nan 0.000 0.420 167 Q N 2.101 121.912 119.800 0.018 0.000 3.331 167 Q HA -0.226 4.112 4.340 -0.004 0.000 0.252 167 Q C 0.848 176.889 176.000 0.068 0.000 1.497 167 Q CA 1.160 56.981 55.803 0.029 0.000 0.728 167 Q CB -0.057 28.662 28.738 -0.032 0.000 0.927 167 Q HN 0.759 nan 8.270 nan 0.000 0.443 168 D N 1.688 122.147 120.400 0.098 0.000 2.500 168 D HA 0.236 4.874 4.640 -0.004 0.000 0.218 168 D C 0.759 177.097 176.300 0.064 0.000 1.140 168 D CA 0.808 54.853 54.000 0.076 0.000 0.830 168 D CB 0.475 41.321 40.800 0.076 0.000 1.055 168 D HN 0.588 nan 8.370 nan 0.000 0.512 169 E N -0.473 119.776 120.200 0.082 0.000 0.407 169 E HA 0.379 4.727 4.350 -0.004 0.000 0.136 169 E C -1.141 175.556 176.600 0.162 0.000 2.514 169 E CA 0.044 56.508 56.400 0.106 0.000 1.485 169 E CB -0.984 28.771 29.700 0.091 0.000 0.489 169 E HN 0.626 nan 8.360 nan 0.000 0.894 170 N N 0.358 119.174 118.700 0.194 0.000 2.598 170 N HA 0.558 5.296 4.740 -0.004 0.000 0.263 170 N C -2.011 173.615 175.510 0.193 0.000 1.254 170 N CA -0.050 53.162 53.050 0.270 0.000 0.863 170 N CB 2.119 40.903 38.487 0.494 0.000 1.586 170 N HN 0.783 nan 8.380 nan 0.000 0.491 171 D N 0.226 120.738 120.400 0.186 0.000 2.233 171 D HA 0.579 5.217 4.640 -0.004 0.000 0.240 171 D C 0.078 176.455 176.300 0.127 0.000 1.074 171 D CA 0.463 54.544 54.000 0.134 0.000 0.838 171 D CB 1.354 42.230 40.800 0.128 0.000 1.124 171 D HN 0.917 nan 8.370 nan 0.000 0.475 172 Q N 2.479 122.337 119.800 0.097 0.000 2.316 172 Q HA 0.478 4.816 4.340 -0.004 0.000 0.264 172 Q C -1.424 174.628 176.000 0.086 0.000 0.987 172 Q CA -0.706 55.150 55.803 0.089 0.000 0.852 172 Q CB 1.087 29.877 28.738 0.086 0.000 1.287 172 Q HN 0.758 nan 8.270 nan 0.000 0.448 173 H N 0.346 119.410 119.070 -0.009 0.000 2.589 173 H HA 0.650 5.204 4.556 -0.004 0.000 0.335 173 H C -0.582 174.729 175.328 -0.028 0.000 1.019 173 H CA -0.680 55.359 56.048 -0.015 0.000 1.213 173 H CB 1.756 31.509 29.762 -0.014 0.000 1.472 173 H HN 0.776 nan 8.280 nan 0.000 0.508 174 V N 3.883 123.850 119.914 0.088 0.000 2.448 174 V HA 0.524 4.642 4.120 -0.004 0.000 0.295 174 V C -1.412 174.818 176.094 0.226 0.000 1.025 174 V CA -0.845 61.504 62.300 0.082 0.000 0.859 174 V CB 1.432 33.129 31.823 -0.210 0.000 0.988 174 V HN 0.452 nan 8.190 nan 0.000 0.431 175 L N 5.328 126.733 121.223 0.304 0.000 2.325 175 L HA 0.788 5.126 4.340 -0.004 0.000 0.281 175 L C 1.092 178.129 176.870 0.278 0.000 1.004 175 L CA 0.569 55.570 54.840 0.268 0.000 0.823 175 L CB 1.056 43.206 42.059 0.151 0.000 1.236 175 L HN 1.186 nan 8.230 nan 0.000 0.415 179 V N 0.307 120.159 119.914 -0.104 0.000 2.500 179 V HA -0.089 4.029 4.120 -0.004 0.000 0.243 179 V C 2.459 178.517 176.094 -0.059 0.000 1.039 179 V CA 2.068 64.318 62.300 -0.084 0.000 1.053 179 V CB 0.040 31.799 31.823 -0.105 0.000 0.695 179 V HN 0.337 nan 8.190 nan 0.000 0.463 180 V N -0.029 119.850 119.914 -0.058 0.000 2.332 180 V HA -0.358 3.759 4.120 -0.004 0.000 0.248 180 V C 2.418 178.503 176.094 -0.016 0.000 1.055 180 V CA 2.397 64.680 62.300 -0.029 0.000 1.038 180 V CB -0.722 31.093 31.823 -0.013 0.000 0.651 180 V HN 0.455 nan 8.190 nan 0.000 0.450 181 M N -0.206 119.387 119.600 -0.012 0.000 2.088 181 M HA -0.259 4.218 4.480 -0.004 0.000 0.256 181 M C 2.523 178.817 176.300 -0.010 0.000 1.071 181 M CA 2.733 58.031 55.300 -0.005 0.000 1.097 181 M CB -0.933 31.668 32.600 0.002 0.000 1.315 181 M HN 0.452 nan 8.290 nan 0.000 0.406 182 L N -0.393 120.819 121.223 -0.018 0.000 2.046 182 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 182 L C 2.374 179.234 176.870 -0.017 0.000 1.077 182 L CA 2.549 57.378 54.840 -0.019 0.000 0.747 182 L CB -1.851 40.192 42.059 -0.026 0.000 0.896 182 L HN 0.326 nan 8.230 nan 0.000 0.432 183 R N -0.536 119.952 120.500 -0.020 0.000 2.091 183 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 183 R C 2.730 179.023 176.300 -0.011 0.000 1.136 183 R CA 1.828 57.918 56.100 -0.017 0.000 0.959 183 R CB -0.272 30.017 30.300 -0.019 0.000 0.856 183 R HN 0.675 nan 8.270 nan 0.000 0.437 184 S N -0.807 114.888 115.700 -0.009 0.000 2.368 184 S HA -0.100 4.368 4.470 -0.004 0.000 0.224 184 S C 1.783 176.380 174.600 -0.005 0.000 1.029 184 S CA 1.726 59.923 58.200 -0.005 0.000 0.988 184 S CB -0.124 63.075 63.200 -0.001 0.000 0.838 184 S HN 0.564 nan 8.310 nan 0.000 0.462 185 T N 1.541 116.091 114.554 -0.007 0.000 2.951 185 T HA 0.058 4.405 4.350 -0.004 0.000 0.268 185 T C 2.036 176.731 174.700 -0.008 0.000 1.073 185 T CA 1.124 63.220 62.100 -0.007 0.000 1.134 185 T CB -0.916 67.947 68.868 -0.008 0.000 0.884 185 T HN 0.457 nan 8.240 nan 0.000 0.479 186 I N 2.033 122.597 120.570 -0.009 0.000 2.252 186 I HA 0.233 4.401 4.170 -0.004 0.000 0.245 186 I C 3.111 179.224 176.117 -0.008 0.000 1.102 186 I CA 2.041 63.336 61.300 -0.010 0.000 1.385 186 I CB -2.066 35.927 38.000 -0.012 0.000 1.064 186 I HN 0.559 nan 8.210 nan 0.000 0.414 187 R N -0.054 120.442 120.500 -0.007 0.000 2.081 187 R HA -0.036 4.302 4.340 -0.004 0.000 0.235 187 R C 2.578 178.875 176.300 -0.005 0.000 1.131 187 R CA 3.333 59.430 56.100 -0.006 0.000 0.960 187 R CB -1.891 28.407 30.300 -0.005 0.000 0.856 187 R HN 1.371 nan 8.270 nan 0.000 0.436 188 M N 0.685 120.282 119.600 -0.004 0.000 2.192 188 M HA 0.015 4.493 4.480 -0.004 0.000 0.259 188 M C 2.748 179.045 176.300 -0.004 0.000 1.071 188 M CA 2.590 57.888 55.300 -0.004 0.000 1.082 188 M CB -2.014 30.584 32.600 -0.004 0.000 1.373 188 M HN 0.666 nan 8.290 nan 0.000 0.408 189 G N -0.086 108.711 108.800 -0.005 0.000 2.501 189 G HA2 0.296 4.254 3.960 -0.004 0.000 0.220 189 G HA3 0.296 4.254 3.960 -0.004 0.000 0.220 189 G C 0.792 175.689 174.900 -0.004 0.000 1.114 189 G CA 2.144 47.241 45.100 -0.005 0.000 0.757 189 G HN 1.331 nan 8.290 nan 0.000 0.559 190 R N 0.000 120.498 120.500 -0.004 0.000 2.786 190 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 190 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 190 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535