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 1j3l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEARTTDLSD LYPEGEALPX VFKSFGGRAR FAGRVRTLRV FEDNALVRKV DATA SEQUENCE LEEEGAGQVL FVDGGGSLRT ALLGGNLARR AWEKGWAGVV VHGAVRDTEE DATA SEQUENCE LREVPIGLLA LAATPKKSAK EGKGEVDVPL KVLGVEVLPG SFLLADEDGL DATA SEQUENCE LLLPEPPSGV RSGG 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 1.429 121.643 120.200 0.023 0.000 2.496 2 E HA 0.542 4.892 4.350 0.001 0.000 0.200 2 E C 0.308 176.933 176.600 0.040 0.000 1.016 2 E CA -0.115 56.306 56.400 0.035 0.000 0.962 2 E CB 0.804 30.523 29.700 0.031 0.000 1.071 2 E HN 0.545 nan 8.360 nan 0.000 0.457 3 A N 1.966 124.806 122.820 0.034 0.000 1.563 3 A HA -0.222 4.099 4.320 0.001 0.000 0.268 3 A C -0.263 177.340 177.584 0.031 0.000 1.078 3 A CA 0.415 52.476 52.037 0.040 0.000 0.560 3 A CB -0.596 18.445 19.000 0.070 0.000 1.588 3 A HN 0.328 nan 8.150 nan 0.000 0.222 4 R N 1.695 122.206 120.500 0.018 0.000 2.532 4 R HA 0.574 4.914 4.340 0.001 0.000 0.272 4 R C 1.798 178.108 176.300 0.015 0.000 1.032 4 R CA -0.032 56.071 56.100 0.005 0.000 1.089 4 R CB 0.560 30.859 30.300 -0.002 0.000 1.098 4 R HN 1.029 nan 8.270 nan 0.000 0.526 5 T N -3.348 111.207 114.554 0.002 0.000 3.055 5 T HA -0.110 4.240 4.350 0.001 0.000 0.265 5 T C 1.694 176.406 174.700 0.020 0.000 1.111 5 T CA 1.315 63.423 62.100 0.014 0.000 1.118 5 T CB -0.202 68.659 68.868 -0.012 0.000 0.909 5 T HN 0.729 nan 8.240 nan 0.000 0.501 6 T N -0.022 114.537 114.554 0.009 0.000 2.896 6 T HA -0.024 4.326 4.350 0.001 0.000 0.263 6 T C 1.632 176.334 174.700 0.004 0.000 1.050 6 T CA 0.775 62.879 62.100 0.007 0.000 1.140 6 T CB -0.312 68.555 68.868 -0.000 0.000 0.877 6 T HN 0.234 nan 8.240 nan 0.000 0.457 7 D N 1.511 121.912 120.400 0.000 0.000 2.117 7 D HA 0.047 4.687 4.640 0.001 0.000 0.198 7 D C 2.184 178.471 176.300 -0.021 0.000 0.982 7 D CA 0.832 54.823 54.000 -0.015 0.000 0.828 7 D CB -0.095 40.695 40.800 -0.017 0.000 0.967 7 D HN 0.346 nan 8.370 nan 0.000 0.464 8 L N 0.644 121.879 121.223 0.020 0.000 2.093 8 L HA -0.121 4.220 4.340 0.001 0.000 0.208 8 L C 2.557 179.483 176.870 0.094 0.000 1.085 8 L CA 0.606 55.489 54.840 0.071 0.000 0.755 8 L CB -0.365 41.804 42.059 0.184 0.000 0.904 8 L HN -0.034 nan 8.230 nan 0.000 0.435 9 S N -0.646 115.096 115.700 0.069 0.000 2.442 9 S HA -0.165 4.305 4.470 0.001 0.000 0.236 9 S C 1.488 176.109 174.600 0.034 0.000 1.007 9 S CA 1.256 59.495 58.200 0.066 0.000 0.965 9 S CB -0.162 63.064 63.200 0.043 0.000 0.773 9 S HN 0.416 nan 8.310 nan 0.000 0.504 10 D N 0.876 121.274 120.400 -0.004 0.000 2.201 10 D HA 0.097 4.737 4.640 0.001 0.000 0.209 10 D C 1.919 178.174 176.300 -0.076 0.000 0.961 10 D CA 0.636 54.618 54.000 -0.030 0.000 0.861 10 D CB -0.282 40.496 40.800 -0.037 0.000 0.997 10 D HN 0.378 nan 8.370 nan 0.000 0.486 11 L N -0.316 120.812 121.223 -0.159 0.000 2.201 11 L HA -0.124 4.216 4.340 0.001 0.000 0.212 11 L C 0.377 176.962 176.870 -0.475 0.000 1.105 11 L CA 0.967 55.585 54.840 -0.370 0.000 0.775 11 L CB -0.065 41.650 42.059 -0.574 0.000 0.913 11 L HN 0.033 nan 8.230 nan 0.000 0.440 12 Y N -1.138 119.160 120.300 -0.004 0.000 2.511 12 Y HA 0.246 4.797 4.550 0.000 0.000 0.356 12 Y C -1.488 174.413 175.900 0.001 0.000 1.002 12 Y CA -2.837 55.262 58.100 -0.002 0.000 1.127 12 Y CB -0.171 38.289 38.460 0.001 0.000 1.137 12 Y HN -0.077 nan 8.280 nan 0.000 0.652 13 P HA -0.226 nan 4.420 nan 0.000 0.217 13 P C 0.831 178.169 177.300 0.063 0.000 1.148 13 P CA 1.696 64.832 63.100 0.061 0.000 0.834 13 P CB 0.679 32.397 31.700 0.031 0.000 0.783 14 E N -0.056 120.188 120.200 0.074 0.000 2.299 14 E HA 0.065 4.416 4.350 0.001 0.000 0.193 14 E C 1.539 178.166 176.600 0.046 0.000 0.998 14 E CA 0.234 56.664 56.400 0.050 0.000 0.851 14 E CB -0.856 28.869 29.700 0.042 0.000 0.795 14 E HN 0.235 nan 8.360 nan 0.000 0.492 15 G N 1.840 110.680 108.800 0.067 0.000 2.707 15 G HA2 -0.096 3.864 3.960 0.001 0.000 0.231 15 G HA3 -0.096 3.864 3.960 0.001 0.000 0.231 15 G C 0.177 175.097 174.900 0.034 0.000 1.246 15 G CA -0.165 44.963 45.100 0.046 0.000 0.852 15 G HN -0.078 nan 8.290 nan 0.000 0.584 16 E N -0.533 119.678 120.200 0.019 0.000 2.248 16 E HA 0.598 4.948 4.350 0.001 0.000 0.272 16 E C 0.103 176.718 176.600 0.024 0.000 1.008 16 E CA -0.298 56.110 56.400 0.014 0.000 0.856 16 E CB 1.944 31.640 29.700 -0.007 0.000 1.120 16 E HN 0.677 nan 8.360 nan 0.000 0.397 17 A N 2.576 125.414 122.820 0.029 0.000 2.549 17 A HA 0.652 4.973 4.320 0.001 0.000 0.297 17 A C -1.320 176.298 177.584 0.056 0.000 1.061 17 A CA -0.638 51.423 52.037 0.040 0.000 0.690 17 A CB 1.055 20.078 19.000 0.038 0.000 1.287 17 A HN 0.464 nan 8.150 nan 0.000 0.402 18 L N 3.070 124.342 121.223 0.083 0.000 2.346 18 L HA 0.557 4.898 4.340 0.001 0.000 0.276 18 L C -1.865 175.088 176.870 0.137 0.000 1.006 18 L CA -1.941 52.981 54.840 0.136 0.000 0.817 18 L CB 2.423 44.627 42.059 0.243 0.000 1.272 18 L HN 0.631 nan 8.230 nan 0.000 0.421 22 F N 2.128 122.090 119.950 0.020 0.000 2.368 22 F HA 0.758 5.285 4.527 0.001 0.000 0.308 22 F C 0.840 176.635 175.800 -0.007 0.000 1.198 22 F CA -0.373 57.651 58.000 0.041 0.000 1.130 22 F CB 0.570 39.597 39.000 0.045 0.000 1.300 22 F HN -0.114 nan 8.300 nan 0.000 0.537 23 K N -0.062 120.444 120.400 0.177 0.000 2.324 23 K HA 0.358 4.678 4.320 0.001 0.000 0.253 23 K C -0.910 175.532 176.600 -0.264 0.000 0.932 23 K CA -0.805 55.392 56.287 -0.149 0.000 0.799 23 K CB 1.969 34.237 32.500 -0.387 0.000 1.154 23 K HN 0.489 nan 8.250 nan 0.000 0.425 24 S N 3.038 118.588 115.700 -0.252 0.000 2.416 24 S HA 0.181 4.652 4.470 0.001 0.000 0.302 24 S C 0.243 174.691 174.600 -0.254 0.000 1.120 24 S CA -0.471 57.648 58.200 -0.135 0.000 1.067 24 S CB -0.176 62.999 63.200 -0.043 0.000 1.057 24 S HN 0.508 nan 8.310 nan 0.000 0.518 25 F N 3.401 123.366 119.950 0.025 0.000 2.374 25 F HA 0.291 4.818 4.527 0.000 0.000 0.291 25 F C 2.054 177.842 175.800 -0.021 0.000 1.084 25 F CA 0.183 58.184 58.000 0.002 0.000 1.413 25 F CB -0.815 38.184 39.000 -0.000 0.000 1.099 25 F HN 0.632 nan 8.300 nan 0.000 0.534 26 G N -0.201 108.691 108.800 0.154 0.000 2.732 26 G HA2 0.269 4.230 3.960 0.001 0.000 0.244 26 G HA3 0.269 4.230 3.960 0.001 0.000 0.244 26 G C 1.195 176.094 174.900 -0.002 0.000 1.226 26 G CA -0.051 45.071 45.100 0.035 0.000 0.860 26 G HN 0.380 nan 8.290 nan 0.000 0.583 27 G N -0.750 108.015 108.800 -0.060 0.000 2.990 27 G HA2 0.245 4.205 3.960 0.001 0.000 0.206 27 G HA3 0.245 4.205 3.960 0.001 0.000 0.206 27 G C 0.751 175.625 174.900 -0.042 0.000 1.169 27 G CA -0.011 45.045 45.100 -0.073 0.000 0.819 27 G HN 0.530 nan 8.290 nan 0.000 0.517 28 R N -2.366 118.135 120.500 0.001 0.000 2.680 28 R HA 0.510 4.850 4.340 0.001 0.000 0.269 28 R C -0.270 176.107 176.300 0.128 0.000 1.026 28 R CA -0.281 55.852 56.100 0.054 0.000 0.889 28 R CB 1.623 31.966 30.300 0.072 0.000 1.241 28 R HN -0.011 nan 8.270 nan 0.000 0.463 29 A N 1.431 124.315 122.820 0.107 0.000 2.508 29 A HA 0.269 4.590 4.320 0.001 0.000 0.250 29 A C 0.200 177.785 177.584 0.002 0.000 1.208 29 A CA 0.021 52.108 52.037 0.083 0.000 0.960 29 A CB 0.450 19.459 19.000 0.015 0.000 1.099 29 A HN 0.446 nan 8.150 nan 0.000 0.542 30 R N 0.379 120.902 120.500 0.038 0.000 2.412 30 R HA 0.557 4.898 4.340 0.001 0.000 0.304 30 R C -1.492 174.832 176.300 0.041 0.000 1.066 30 R CA -0.258 55.805 56.100 -0.061 0.000 0.923 30 R CB 0.896 31.181 30.300 -0.024 0.000 1.156 30 R HN 0.431 nan 8.270 nan 0.000 0.513 31 F N 0.064 119.988 119.950 -0.045 0.000 2.662 31 F HA 0.933 5.460 4.527 0.000 0.000 0.312 31 F C -1.136 174.606 175.800 -0.097 0.000 1.113 31 F CA -1.242 56.723 58.000 -0.058 0.000 0.951 31 F CB 1.416 40.373 39.000 -0.071 0.000 1.344 31 F HN 0.452 nan 8.300 nan 0.000 0.462 32 A N 0.238 123.138 122.820 0.134 0.000 2.493 32 A HA 0.976 5.296 4.320 0.001 0.000 0.300 32 A C -0.412 177.000 177.584 -0.286 0.000 1.152 32 A CA -0.440 51.511 52.037 -0.142 0.000 0.643 32 A CB 0.797 19.700 19.000 -0.163 0.000 1.316 32 A HN 2.759 nan 8.150 nan 0.000 0.469 33 G N -0.871 107.389 108.800 -0.900 0.000 2.334 33 G HA2 0.414 4.374 3.960 0.001 0.000 0.566 33 G HA3 0.414 4.374 3.960 0.001 0.000 0.566 33 G C -1.003 173.487 174.900 -0.683 0.000 1.413 33 G CA -0.655 44.000 45.100 -0.742 0.000 0.993 33 G HN 0.910 nan 8.290 nan 0.000 0.642 34 R N -0.716 119.625 120.500 -0.265 0.000 2.585 34 R HA 0.367 4.707 4.340 0.001 0.000 0.275 34 R C 0.467 176.682 176.300 -0.140 0.000 1.018 34 R CA -0.125 55.922 56.100 -0.088 0.000 1.072 34 R CB 0.672 31.005 30.300 0.055 0.000 0.953 34 R HN 0.375 nan 8.270 nan 0.000 0.419 35 V N 4.113 123.968 119.914 -0.099 0.000 2.539 35 V HA 0.310 4.431 4.120 0.001 0.000 0.292 35 V C 0.404 176.464 176.094 -0.058 0.000 1.045 35 V CA -0.587 61.659 62.300 -0.091 0.000 0.945 35 V CB 1.609 33.417 31.823 -0.025 0.000 0.993 35 V HN 0.708 nan 8.190 nan 0.000 0.464 36 R N 2.369 122.823 120.500 -0.077 0.000 2.363 36 R HA 0.345 4.685 4.340 0.001 0.000 0.297 36 R C 0.308 176.616 176.300 0.013 0.000 1.208 36 R CA -0.398 55.688 56.100 -0.023 0.000 1.121 36 R CB 1.269 31.563 30.300 -0.011 0.000 1.124 36 R HN 0.937 nan 8.270 nan 0.000 0.561 37 T N -0.036 114.537 114.554 0.032 0.000 2.649 37 T HA 0.159 4.509 4.350 0.001 0.000 0.337 37 T C 0.161 174.911 174.700 0.084 0.000 1.070 37 T CA -0.256 61.880 62.100 0.061 0.000 1.052 37 T CB 0.674 69.547 68.868 0.008 0.000 0.994 37 T HN 0.349 nan 8.240 nan 0.000 0.544 38 L N -0.119 121.169 121.223 0.109 0.000 3.055 38 L HA 0.487 4.828 4.340 0.001 0.000 0.261 38 L C -0.729 176.215 176.870 0.124 0.000 0.939 38 L CA -0.476 54.430 54.840 0.110 0.000 1.091 38 L CB 1.568 43.700 42.059 0.121 0.000 1.690 38 L HN 1.028 nan 8.230 nan 0.000 0.520 39 R N 3.384 123.945 120.500 0.101 0.000 2.598 39 R HA 0.993 5.333 4.340 0.001 0.000 0.279 39 R C -1.590 174.776 176.300 0.109 0.000 0.984 39 R CA -0.342 55.824 56.100 0.111 0.000 0.999 39 R CB 1.957 32.309 30.300 0.086 0.000 1.114 39 R HN 0.693 nan 8.270 nan 0.000 0.493 40 V N 3.553 123.547 119.914 0.133 0.000 3.121 40 V HA 0.368 4.489 4.120 0.001 0.000 0.263 40 V C -2.270 173.951 176.094 0.211 0.000 1.795 40 V CA -0.765 61.618 62.300 0.139 0.000 0.979 40 V CB 1.899 33.780 31.823 0.097 0.000 1.335 40 V HN 0.729 nan 8.190 nan 0.000 0.462 41 F N 3.841 123.801 119.950 0.017 0.000 2.577 41 F HA 0.625 5.152 4.527 0.000 0.000 0.344 41 F C 0.518 176.319 175.800 0.002 0.000 1.145 41 F CA 0.042 58.045 58.000 0.006 0.000 0.996 41 F CB 1.225 40.227 39.000 0.003 0.000 1.248 41 F HN 0.821 nan 8.300 nan 0.000 0.447 42 E N 2.716 122.628 120.200 -0.479 0.000 2.440 42 E HA -0.293 4.057 4.350 0.001 0.000 0.246 42 E C -0.993 175.503 176.600 -0.174 0.000 1.165 42 E CA 1.110 57.266 56.400 -0.407 0.000 0.726 42 E CB -0.991 28.330 29.700 -0.631 0.000 1.271 42 E HN 0.609 nan 8.360 nan 0.000 0.397 43 D N -0.182 120.167 120.400 -0.084 0.000 2.386 43 D HA 0.114 4.754 4.640 0.001 0.000 0.247 43 D C 0.390 176.683 176.300 -0.013 0.000 1.336 43 D CA -0.532 53.451 54.000 -0.029 0.000 0.976 43 D CB 0.540 41.348 40.800 0.013 0.000 1.257 43 D HN 0.103 nan 8.370 nan 0.000 0.570 44 N N 3.379 122.067 118.700 -0.021 0.000 2.459 44 N HA -0.157 4.584 4.740 0.001 0.000 0.181 44 N C 1.628 177.140 175.510 0.004 0.000 1.046 44 N CA 0.789 53.833 53.050 -0.010 0.000 0.904 44 N CB 0.203 38.678 38.487 -0.021 0.000 0.964 44 N HN 0.479 nan 8.380 nan 0.000 0.444 45 A N 2.187 125.010 122.820 0.005 0.000 1.879 45 A HA -0.238 4.083 4.320 0.001 0.000 0.222 45 A C 2.208 179.802 177.584 0.016 0.000 1.368 45 A CA 1.728 53.770 52.037 0.009 0.000 0.707 45 A CB -1.200 17.808 19.000 0.013 0.000 0.846 45 A HN 0.377 nan 8.150 nan 0.000 0.468 46 L N -0.676 120.564 121.223 0.029 0.000 2.141 46 L HA -0.140 4.200 4.340 0.001 0.000 0.209 46 L C 2.466 179.367 176.870 0.051 0.000 1.094 46 L CA 0.945 55.809 54.840 0.040 0.000 0.763 46 L CB -0.552 41.538 42.059 0.052 0.000 0.908 46 L HN 0.312 nan 8.230 nan 0.000 0.437 47 V N 0.040 119.985 119.914 0.052 0.000 2.568 47 V HA -0.304 3.816 4.120 0.001 0.000 0.253 47 V C 2.612 178.737 176.094 0.051 0.000 1.072 47 V CA 1.911 64.252 62.300 0.068 0.000 1.084 47 V CB -0.708 31.146 31.823 0.051 0.000 0.676 47 V HN 0.470 nan 8.190 nan 0.000 0.469 48 R N -0.329 120.182 120.500 0.019 0.000 2.112 48 R HA -0.039 4.302 4.340 0.001 0.000 0.216 48 R C 2.438 178.719 176.300 -0.032 0.000 1.080 48 R CA 0.731 56.825 56.100 -0.010 0.000 0.996 48 R CB -0.116 30.176 30.300 -0.014 0.000 0.902 48 R HN 0.239 nan 8.270 nan 0.000 0.449 49 K N 0.588 120.978 120.400 -0.016 0.000 1.980 49 K HA -0.036 4.285 4.320 0.001 0.000 0.208 49 K C 1.903 178.479 176.600 -0.040 0.000 1.043 49 K CA 1.631 57.901 56.287 -0.029 0.000 0.938 49 K CB -0.469 32.026 32.500 -0.008 0.000 0.724 49 K HN 0.086 nan 8.250 nan 0.000 0.438 50 V N 2.183 122.104 119.914 0.012 0.000 2.380 50 V HA -0.236 3.884 4.120 0.001 0.000 0.251 50 V C 2.406 178.482 176.094 -0.029 0.000 1.063 50 V CA 1.598 63.932 62.300 0.057 0.000 1.055 50 V CB -0.557 31.359 31.823 0.155 0.000 0.657 50 V HN 0.308 nan 8.190 nan 0.000 0.455 51 L N 0.027 121.198 121.223 -0.086 0.000 2.786 51 L HA -0.046 4.295 4.340 0.001 0.000 0.250 51 L C 1.747 178.222 176.870 -0.658 0.000 1.151 51 L CA 1.030 55.592 54.840 -0.462 0.000 0.910 51 L CB -0.064 41.943 42.059 -0.087 0.000 1.082 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 E N -0.609 119.318 120.200 -0.454 0.000 2.576 52 E HA -0.081 4.269 4.350 0.001 0.000 0.214 52 E C 1.337 177.768 176.600 -0.282 0.000 0.859 52 E CA 0.470 56.653 56.400 -0.362 0.000 1.399 52 E CB 0.109 29.683 29.700 -0.209 0.000 1.374 52 E HN 0.587 nan 8.360 nan 0.000 0.718 53 E N 1.742 121.824 120.200 -0.197 0.000 2.520 53 E HA -0.055 4.295 4.350 0.001 0.000 0.201 53 E C -0.478 176.066 176.600 -0.092 0.000 1.122 53 E CA 0.376 56.716 56.400 -0.099 0.000 0.896 53 E CB -0.377 29.309 29.700 -0.023 0.000 0.891 53 E HN -0.039 nan 8.360 nan 0.000 0.533 54 E N -0.890 119.174 120.200 -0.227 0.000 7.907 54 E HA -0.205 4.146 4.350 0.001 0.000 0.464 54 E C 0.492 177.145 176.600 0.089 0.000 0.731 54 E CA 1.385 57.672 56.400 -0.187 0.000 1.277 54 E CB -0.755 28.866 29.700 -0.132 0.000 0.973 54 E HN 0.485 nan 8.360 nan 0.000 0.366 55 G N 0.064 109.032 108.800 0.281 0.000 2.529 55 G HA2 0.463 4.423 3.960 0.001 0.000 0.174 55 G HA3 0.463 4.423 3.960 0.001 0.000 0.174 55 G C 0.108 175.183 174.900 0.292 0.000 1.373 55 G CA 0.807 46.128 45.100 0.370 0.000 0.820 55 G HN 1.579 nan 8.290 nan 0.000 0.962 56 A N 0.052 123.087 122.820 0.359 0.000 1.442 56 A HA 0.456 4.776 4.320 0.001 0.000 0.185 56 A C 1.584 179.287 177.584 0.198 0.000 1.221 56 A CA 1.509 53.691 52.037 0.243 0.000 0.594 56 A CB -1.338 17.738 19.000 0.127 0.000 1.144 56 A HN 2.445 nan 8.150 nan 0.000 0.160 57 G N 1.728 110.642 108.800 0.189 0.000 2.298 57 G HA2 -0.018 3.942 3.960 0.001 0.000 0.287 57 G HA3 -0.018 3.942 3.960 0.001 0.000 0.287 57 G C -0.182 174.726 174.900 0.014 0.000 1.075 57 G CA 0.996 46.154 45.100 0.098 0.000 0.960 57 G HN 1.626 nan 8.290 nan 0.000 0.502 58 Q N -1.555 118.185 119.800 -0.100 0.000 2.423 58 Q HA 0.672 5.013 4.340 0.001 0.000 0.278 58 Q C -0.411 175.253 176.000 -0.560 0.000 1.097 58 Q CA -1.114 54.525 55.803 -0.274 0.000 0.809 58 Q CB 3.042 31.660 28.738 -0.199 0.000 1.391 58 Q HN 0.230 nan 8.270 nan 0.000 0.428 59 V N 1.787 121.424 119.914 -0.461 0.000 2.472 59 V HA 0.372 4.492 4.120 0.001 0.000 0.290 59 V C -0.449 175.329 176.094 -0.526 0.000 1.037 59 V CA -0.786 61.234 62.300 -0.466 0.000 0.908 59 V CB 1.510 33.205 31.823 -0.213 0.000 0.985 59 V HN 0.624 nan 8.190 nan 0.000 0.454 60 L N 4.923 125.781 121.223 -0.610 0.000 2.264 60 L HA 0.490 4.830 4.340 0.001 0.000 0.287 60 L C -1.206 175.564 176.870 -0.167 0.000 1.039 60 L CA -0.406 54.173 54.840 -0.436 0.000 0.829 60 L CB 0.581 42.338 42.059 -0.503 0.000 1.211 60 L HN 0.641 nan 8.230 nan 0.000 0.427 61 F N 5.764 125.628 119.950 -0.144 0.000 2.313 61 F HA 0.359 4.886 4.527 0.000 0.000 0.369 61 F C -0.300 175.495 175.800 -0.010 0.000 1.109 61 F CA -0.598 57.359 58.000 -0.071 0.000 1.132 61 F CB 1.051 40.011 39.000 -0.067 0.000 1.291 61 F HN 0.038 nan 8.300 nan 0.000 0.496 62 V N 5.006 125.068 119.914 0.246 0.000 2.427 62 V HA 0.240 4.360 4.120 0.001 0.000 0.286 62 V C -0.292 176.013 176.094 0.352 0.000 1.034 62 V CA -0.855 61.593 62.300 0.246 0.000 0.893 62 V CB 1.534 33.432 31.823 0.126 0.000 0.982 62 V HN 0.516 nan 8.190 nan 0.000 0.452 63 D N 3.575 124.165 120.400 0.318 0.000 2.274 63 D HA 0.424 5.064 4.640 0.001 0.000 0.239 63 D C 0.669 177.103 176.300 0.223 0.000 1.104 63 D CA -0.213 53.988 54.000 0.335 0.000 0.840 63 D CB 1.967 42.925 40.800 0.265 0.000 1.100 63 D HN 0.667 nan 8.370 nan 0.000 0.477 64 G N 1.765 110.671 108.800 0.176 0.000 3.690 64 G HA2 0.386 4.346 3.960 0.001 0.000 0.283 64 G HA3 0.386 4.346 3.960 0.001 0.000 0.283 64 G C 0.982 175.956 174.900 0.123 0.000 1.057 64 G CA -0.007 45.158 45.100 0.108 0.000 0.821 64 G HN 0.850 nan 8.290 nan 0.000 0.526 65 G N -0.157 108.705 108.800 0.103 0.000 2.203 65 G HA2 0.128 4.088 3.960 0.001 0.000 0.263 65 G HA3 0.128 4.088 3.960 0.001 0.000 0.263 65 G C 1.250 176.100 174.900 -0.085 0.000 1.012 65 G CA 0.824 45.985 45.100 0.102 0.000 0.749 65 G HN 1.838 nan 8.290 nan 0.000 0.512 66 G N -1.274 107.227 108.800 -0.500 0.000 2.341 66 G HA2 -0.009 3.952 3.960 0.001 0.000 0.292 66 G HA3 -0.009 3.952 3.960 0.001 0.000 0.292 66 G C 0.440 175.260 174.900 -0.134 0.000 1.021 66 G CA 1.227 45.997 45.100 -0.550 0.000 0.905 66 G HN 2.019 nan 8.290 nan 0.000 0.508 67 S N -1.103 114.561 115.700 -0.060 0.000 2.499 67 S HA 0.609 5.080 4.470 0.001 0.000 0.279 67 S C 1.405 175.966 174.600 -0.066 0.000 1.219 67 S CA -0.727 57.451 58.200 -0.036 0.000 1.062 67 S CB 0.693 63.813 63.200 -0.133 0.000 0.978 67 S HN 0.404 nan 8.310 nan 0.000 0.489 68 L N 4.863 126.062 121.223 -0.041 0.000 2.693 68 L HA 0.314 4.654 4.340 0.001 0.000 0.235 68 L C 2.331 179.172 176.870 -0.048 0.000 1.127 68 L CA -0.120 54.700 54.840 -0.034 0.000 0.914 68 L CB -0.166 41.889 42.059 -0.006 0.000 1.193 68 L HN 0.604 nan 8.230 nan 0.000 0.502 69 R N 0.558 121.017 120.500 -0.070 0.000 2.081 69 R HA -0.049 4.292 4.340 0.001 0.000 0.235 69 R C 0.673 176.922 176.300 -0.086 0.000 1.131 69 R CA 1.578 57.635 56.100 -0.073 0.000 0.960 69 R CB -0.061 30.186 30.300 -0.088 0.000 0.856 69 R HN 0.389 nan 8.270 nan 0.000 0.436 70 T N -2.978 111.504 114.554 -0.119 0.000 2.909 70 T HA 0.679 5.029 4.350 0.001 0.000 0.299 70 T C -0.641 173.994 174.700 -0.108 0.000 1.073 70 T CA -1.017 61.016 62.100 -0.111 0.000 0.999 70 T CB 2.266 71.055 68.868 -0.131 0.000 1.098 70 T HN 0.126 nan 8.240 nan 0.000 0.477 71 A N 1.883 124.648 122.820 -0.091 0.000 2.371 71 A HA 0.700 5.020 4.320 0.001 0.000 0.257 71 A C 0.753 178.287 177.584 -0.083 0.000 1.089 71 A CA -0.812 51.169 52.037 -0.092 0.000 0.794 71 A CB -0.012 18.933 19.000 -0.093 0.000 1.029 71 A HN 0.954 nan 8.150 nan 0.000 0.488 72 L N 1.322 122.499 121.223 -0.075 0.000 2.858 72 L HA 0.448 4.788 4.340 0.001 0.000 0.251 72 L C -0.208 176.638 176.870 -0.041 0.000 1.149 72 L CA 0.373 55.183 54.840 -0.050 0.000 0.955 72 L CB 0.060 42.100 42.059 -0.032 0.000 1.289 72 L HN 0.652 nan 8.230 nan 0.000 0.542 73 L N -0.650 120.535 121.223 -0.063 0.000 2.643 73 L HA 0.743 5.083 4.340 0.001 0.000 0.256 73 L C -1.175 175.647 176.870 -0.080 0.000 0.931 73 L CA -0.436 54.371 54.840 -0.056 0.000 0.895 73 L CB 1.948 43.979 42.059 -0.047 0.000 1.430 73 L HN -0.049 nan 8.230 nan 0.000 0.419 74 G N 0.729 109.496 108.800 -0.056 0.000 2.866 74 G HA2 0.458 4.419 3.960 0.001 0.000 0.289 74 G HA3 0.458 4.419 3.960 0.001 0.000 0.289 74 G C 0.461 175.342 174.900 -0.032 0.000 1.396 74 G CA -0.105 44.961 45.100 -0.057 0.000 0.848 74 G HN 0.867 nan 8.290 nan 0.000 0.515 75 G N -0.243 108.543 108.800 -0.023 0.000 2.527 75 G HA2 -0.158 3.803 3.960 0.001 0.000 0.219 75 G HA3 -0.158 3.803 3.960 0.001 0.000 0.219 75 G C 1.252 176.160 174.900 0.014 0.000 1.117 75 G CA 1.227 46.326 45.100 -0.002 0.000 0.759 75 G HN 0.471 nan 8.290 nan 0.000 0.556 76 N N 0.644 119.346 118.700 0.003 0.000 2.132 76 N HA -0.011 4.730 4.740 0.001 0.000 0.187 76 N C 2.267 177.782 175.510 0.008 0.000 1.038 76 N CA 0.754 53.807 53.050 0.005 0.000 0.846 76 N CB -0.406 38.077 38.487 -0.007 0.000 1.012 76 N HN 0.280 nan 8.380 nan 0.000 0.429 77 L N 1.306 122.530 121.223 0.002 0.000 2.056 77 L HA -0.057 4.283 4.340 0.001 0.000 0.207 77 L C 2.655 179.544 176.870 0.032 0.000 1.078 77 L CA 0.829 55.672 54.840 0.005 0.000 0.749 77 L CB -0.696 41.366 42.059 0.005 0.000 0.901 77 L HN 0.090 nan 8.230 nan 0.000 0.433 78 A N 0.899 123.742 122.820 0.038 0.000 1.848 78 A HA -0.302 4.018 4.320 0.001 0.000 0.217 78 A C 2.361 180.023 177.584 0.130 0.000 1.220 78 A CA 2.280 54.355 52.037 0.064 0.000 0.645 78 A CB -0.821 18.198 19.000 0.032 0.000 0.842 78 A HN 0.323 nan 8.150 nan 0.000 0.451 79 R N -1.154 119.436 120.500 0.150 0.000 2.133 79 R HA -0.194 4.147 4.340 0.001 0.000 0.247 79 R C 2.539 178.944 176.300 0.175 0.000 1.151 79 R CA 1.739 58.004 56.100 0.274 0.000 0.971 79 R CB -0.376 30.059 30.300 0.226 0.000 0.866 79 R HN 0.634 nan 8.270 nan 0.000 0.447 80 R N 0.524 121.062 120.500 0.064 0.000 2.081 80 R HA -0.129 4.211 4.340 0.001 0.000 0.235 80 R C 2.121 178.390 176.300 -0.052 0.000 1.131 80 R CA 1.623 57.708 56.100 -0.026 0.000 0.960 80 R CB -0.219 30.049 30.300 -0.054 0.000 0.856 80 R HN 0.262 nan 8.270 nan 0.000 0.436 81 A N 0.008 122.838 122.820 0.017 0.000 1.969 81 A HA -0.177 4.144 4.320 0.001 0.000 0.218 81 A C 1.771 179.455 177.584 0.167 0.000 1.169 81 A CA 1.138 53.206 52.037 0.051 0.000 0.635 81 A CB -0.776 18.362 19.000 0.230 0.000 0.810 81 A HN 0.722 nan 8.150 nan 0.000 0.445 82 W N 0.933 122.237 121.300 0.007 0.000 2.413 82 W HA -0.056 4.604 4.660 0.001 0.000 0.315 82 W C 1.810 178.327 176.519 -0.003 0.000 1.186 82 W CA 1.656 59.010 57.345 0.014 0.000 1.326 82 W CB -0.626 28.836 29.460 0.003 0.000 1.153 82 W HN 0.434 nan 8.180 nan 0.000 0.489 83 E N 0.069 120.039 120.200 -0.383 0.000 2.147 83 E HA -0.206 4.145 4.350 0.001 0.000 0.199 83 E C 0.631 177.023 176.600 -0.346 0.000 1.005 83 E CA 1.268 57.315 56.400 -0.588 0.000 0.810 83 E CB -0.276 29.199 29.700 -0.376 0.000 0.736 83 E HN 0.139 nan 8.360 nan 0.000 0.460 84 K N 1.113 121.382 120.400 -0.219 0.000 2.385 84 K HA 0.201 4.522 4.320 0.001 0.000 0.229 84 K C -0.405 176.119 176.600 -0.127 0.000 1.089 84 K CA -0.164 56.009 56.287 -0.191 0.000 1.060 84 K CB 1.001 33.358 32.500 -0.238 0.000 1.698 84 K HN 0.101 nan 8.250 nan 0.000 0.469 85 G N 2.244 111.020 108.800 -0.039 0.000 2.805 85 G HA2 -0.219 3.741 3.960 0.001 0.000 0.342 85 G HA3 -0.219 3.741 3.960 0.001 0.000 0.342 85 G C -1.023 174.056 174.900 0.299 0.000 0.140 85 G CA 0.148 45.309 45.100 0.101 0.000 1.233 85 G HN 0.554 nan 8.290 nan 0.000 0.490 86 W N 1.174 122.488 121.300 0.023 0.000 4.199 86 W HA 0.541 5.201 4.660 0.000 0.000 0.288 86 W C 0.618 177.125 176.519 -0.020 0.000 1.244 86 W CA -0.735 56.609 57.345 -0.001 0.000 1.309 86 W CB 0.338 29.790 29.460 -0.013 0.000 1.199 86 W HN 0.894 nan 8.180 nan 0.000 0.485 87 A N 2.626 125.440 122.820 -0.011 0.000 1.859 87 A HA 0.316 4.636 4.320 0.001 0.000 0.218 87 A C 1.104 178.521 177.584 -0.278 0.000 1.209 87 A CA 2.393 54.377 52.037 -0.089 0.000 0.639 87 A CB -0.848 18.086 19.000 -0.109 0.000 0.835 87 A HN 1.359 nan 8.150 nan 0.000 0.450 88 G N -4.330 104.204 108.800 -0.444 0.000 2.349 88 G HA2 0.474 4.434 3.960 0.001 0.000 0.294 88 G HA3 0.474 4.434 3.960 0.001 0.000 0.294 88 G C -1.696 172.889 174.900 -0.524 0.000 1.380 88 G CA 0.009 44.712 45.100 -0.662 0.000 0.811 88 G HN 0.718 nan 8.290 nan 0.000 0.519 89 V N 0.082 119.735 119.914 -0.435 0.000 2.487 89 V HA 0.584 4.704 4.120 0.001 0.000 0.298 89 V C -0.244 175.676 176.094 -0.290 0.000 1.028 89 V CA -0.726 61.402 62.300 -0.287 0.000 0.860 89 V CB 1.625 33.376 31.823 -0.120 0.000 0.991 89 V HN 0.672 nan 8.190 nan 0.000 0.427 90 V N 5.834 125.516 119.914 -0.387 0.000 2.311 90 V HA 0.375 4.495 4.120 0.001 0.000 0.275 90 V C -0.165 175.630 176.094 -0.498 0.000 1.022 90 V CA -0.443 61.497 62.300 -0.600 0.000 0.830 90 V CB 1.550 32.660 31.823 -1.188 0.000 1.012 90 V HN 0.632 nan 8.190 nan 0.000 0.452 91 V N 4.355 124.159 119.914 -0.183 0.000 2.347 91 V HA 0.288 4.408 4.120 0.001 0.000 0.280 91 V C 0.586 176.842 176.094 0.271 0.000 1.021 91 V CA -0.539 61.779 62.300 0.029 0.000 0.847 91 V CB 1.081 32.923 31.823 0.032 0.000 0.990 91 V HN 0.932 nan 8.190 nan 0.000 0.444 92 H N 3.981 123.192 119.070 0.235 0.000 3.001 92 H HA 0.509 5.065 4.556 0.000 0.000 0.248 92 H C 0.617 176.061 175.328 0.192 0.000 1.663 92 H CA 0.302 56.551 56.048 0.335 0.000 1.258 92 H CB -0.066 29.928 29.762 0.387 0.000 1.547 92 H HN 0.868 nan 8.280 nan 0.000 0.557 93 G N -0.070 108.845 108.800 0.191 0.000 2.604 93 G HA2 0.508 4.469 3.960 0.001 0.000 0.242 93 G HA3 0.508 4.469 3.960 0.001 0.000 0.242 93 G C -1.547 173.378 174.900 0.042 0.000 1.208 93 G CA -0.074 45.055 45.100 0.048 0.000 0.912 93 G HN 0.414 nan 8.290 nan 0.000 0.502 94 A N -1.187 121.618 122.820 -0.024 0.000 2.288 94 A HA 0.958 5.279 4.320 0.001 0.000 0.328 94 A C 0.098 177.601 177.584 -0.135 0.000 1.123 94 A CA 0.068 52.064 52.037 -0.067 0.000 0.861 94 A CB 1.339 20.298 19.000 -0.068 0.000 1.272 94 A HN 2.071 nan 8.150 nan 0.000 0.490 95 V N -2.053 117.718 119.914 -0.238 0.000 3.084 95 V HA 0.950 5.070 4.120 0.001 0.000 0.311 95 V C -0.646 175.296 176.094 -0.253 0.000 1.311 95 V CA -0.918 61.207 62.300 -0.292 0.000 1.062 95 V CB 1.572 33.086 31.823 -0.515 0.000 1.113 95 V HN 1.423 nan 8.190 nan 0.000 0.468 96 R N -1.379 118.990 120.500 -0.218 0.000 2.734 96 R HA 0.573 4.914 4.340 0.001 0.000 0.271 96 R C -1.600 174.635 176.300 -0.108 0.000 1.021 96 R CA -0.208 55.809 56.100 -0.139 0.000 0.893 96 R CB 1.539 31.785 30.300 -0.090 0.000 1.244 96 R HN 0.748 nan 8.270 nan 0.000 0.464 97 D N 0.896 121.260 120.400 -0.060 0.000 2.767 97 D HA -0.175 4.466 4.640 0.001 0.000 0.239 97 D C 1.084 177.378 176.300 -0.009 0.000 1.103 97 D CA 1.476 55.459 54.000 -0.029 0.000 0.710 97 D CB -1.308 39.475 40.800 -0.027 0.000 1.084 97 D HN 0.885 nan 8.370 nan 0.000 0.435 98 T N -1.882 112.682 114.554 0.017 0.000 2.594 98 T HA -0.361 3.990 4.350 0.001 0.000 0.266 98 T C 1.623 176.371 174.700 0.080 0.000 1.070 98 T CA 1.945 64.106 62.100 0.103 0.000 1.166 98 T CB -0.213 68.753 68.868 0.164 0.000 0.862 98 T HN 0.504 nan 8.240 nan 0.000 0.436 99 E N 1.138 121.367 120.200 0.049 0.000 2.070 99 E HA -0.260 4.090 4.350 0.001 0.000 0.197 99 E C 2.394 179.004 176.600 0.016 0.000 1.004 99 E CA 1.697 58.115 56.400 0.029 0.000 0.805 99 E CB -0.231 29.480 29.700 0.019 0.000 0.744 99 E HN 0.757 nan 8.360 nan 0.000 0.451 100 E N -0.126 120.081 120.200 0.011 0.000 2.106 100 E HA -0.151 4.200 4.350 0.001 0.000 0.192 100 E C 2.172 178.771 176.600 -0.002 0.000 0.984 100 E CA 0.841 57.243 56.400 0.003 0.000 0.806 100 E CB 0.026 29.727 29.700 0.002 0.000 0.750 100 E HN 0.356 nan 8.360 nan 0.000 0.458 101 L N 0.161 121.390 121.223 0.010 0.000 2.395 101 L HA -0.039 4.302 4.340 0.001 0.000 0.218 101 L C 2.517 179.402 176.870 0.025 0.000 1.130 101 L CA 0.438 55.288 54.840 0.017 0.000 0.826 101 L CB -0.176 41.901 42.059 0.029 0.000 0.941 101 L HN 0.011 nan 8.230 nan 0.000 0.451 102 R N 0.284 120.800 120.500 0.028 0.000 2.276 102 R HA -0.091 4.249 4.340 0.001 0.000 0.203 102 R C 1.150 177.421 176.300 -0.048 0.000 1.017 102 R CA 0.647 56.752 56.100 0.008 0.000 1.010 102 R CB 0.328 30.639 30.300 0.019 0.000 0.900 102 R HN 0.173 nan 8.270 nan 0.000 0.469 103 E N -0.284 119.874 120.200 -0.071 0.000 2.474 103 E HA 0.073 4.423 4.350 0.001 0.000 0.195 103 E C -0.626 175.821 176.600 -0.254 0.000 1.039 103 E CA 0.050 56.373 56.400 -0.128 0.000 0.881 103 E CB 0.962 30.610 29.700 -0.087 0.000 0.970 103 E HN -0.013 nan 8.360 nan 0.000 0.486 104 V N 2.194 121.964 119.914 -0.239 0.000 2.432 104 V HA 0.156 4.277 4.120 0.001 0.000 0.271 104 V C -1.983 173.827 176.094 -0.474 0.000 1.046 104 V CA -1.470 60.599 62.300 -0.385 0.000 0.945 104 V CB 1.223 32.943 31.823 -0.171 0.000 0.992 104 V HN -0.013 nan 8.190 nan 0.000 0.471 105 P HA 0.128 nan 4.420 nan 0.000 0.285 105 P C -0.095 177.025 177.300 -0.299 0.000 1.521 105 P CA 0.728 63.469 63.100 -0.599 0.000 0.792 105 P CB -0.409 30.791 31.700 -0.832 0.000 1.613 106 I N -6.470 113.969 120.570 -0.219 0.000 3.352 106 I HA 0.760 4.931 4.170 0.001 0.000 0.316 106 I C -0.305 175.712 176.117 -0.167 0.000 1.214 106 I CA -1.722 59.503 61.300 -0.126 0.000 0.934 106 I CB 1.527 39.487 38.000 -0.066 0.000 1.310 106 I HN -0.260 nan 8.210 nan 0.000 0.475 107 G N 2.153 110.740 108.800 -0.356 0.000 2.356 107 G HA2 0.671 4.631 3.960 0.001 0.000 0.298 107 G HA3 0.671 4.631 3.960 0.001 0.000 0.298 107 G C -1.055 173.537 174.900 -0.513 0.000 1.145 107 G CA -0.599 44.226 45.100 -0.459 0.000 0.850 107 G HN 0.538 nan 8.290 nan 0.000 0.487 108 L N 2.827 123.964 121.223 -0.143 0.000 2.446 108 L HA 0.427 4.767 4.340 0.001 0.000 0.268 108 L C -0.498 176.475 176.870 0.171 0.000 0.975 108 L CA -0.464 54.351 54.840 -0.042 0.000 0.848 108 L CB 1.727 43.797 42.059 0.019 0.000 1.225 108 L HN 0.240 nan 8.230 nan 0.000 0.410 109 L N 2.867 124.168 121.223 0.131 0.000 2.342 109 L HA 1.021 5.362 4.340 0.001 0.000 0.271 109 L C -0.098 176.949 176.870 0.296 0.000 1.008 109 L CA -0.631 54.356 54.840 0.246 0.000 0.818 109 L CB 2.047 44.146 42.059 0.068 0.000 1.296 109 L HN 0.727 nan 8.230 nan 0.000 0.427 110 A N 1.391 124.542 122.820 0.552 0.000 2.608 110 A HA 0.509 4.830 4.320 0.001 0.000 0.292 110 A C 0.141 178.040 177.584 0.524 0.000 1.066 110 A CA -0.615 51.710 52.037 0.480 0.000 0.676 110 A CB 1.065 20.177 19.000 0.187 0.000 1.277 110 A HN 0.677 nan 8.150 nan 0.000 0.413 111 L N 0.208 121.636 121.223 0.342 0.000 2.046 111 L HA 0.192 4.533 4.340 0.001 0.000 0.208 111 L C 1.251 178.251 176.870 0.216 0.000 1.077 111 L CA 2.059 57.010 54.840 0.186 0.000 0.747 111 L CB -0.369 41.761 42.059 0.118 0.000 0.896 111 L HN 1.005 nan 8.230 nan 0.000 0.432 112 A N -1.594 121.366 122.820 0.234 0.000 2.536 112 A HA 0.771 5.092 4.320 0.001 0.000 0.293 112 A C -1.695 175.958 177.584 0.115 0.000 1.119 112 A CA -0.021 52.165 52.037 0.247 0.000 0.654 112 A CB 0.791 19.865 19.000 0.124 0.000 1.291 112 A HN -0.008 nan 8.150 nan 0.000 0.439 113 A N -0.261 122.620 122.820 0.102 0.000 2.342 113 A HA 0.868 5.188 4.320 0.001 0.000 0.323 113 A C -0.215 177.357 177.584 -0.020 0.000 1.125 113 A CA -0.010 51.992 52.037 -0.059 0.000 0.785 113 A CB 1.369 20.369 19.000 -0.001 0.000 1.221 113 A HN 1.571 nan 8.150 nan 0.000 0.463 114 T N 1.484 116.004 114.554 -0.057 0.000 2.896 114 T HA 0.640 4.990 4.350 0.001 0.000 0.297 114 T C -2.135 172.539 174.700 -0.043 0.000 1.108 114 T CA -1.346 60.732 62.100 -0.037 0.000 1.004 114 T CB 1.599 70.441 68.868 -0.042 0.000 1.159 114 T HN 0.335 nan 8.240 nan 0.000 0.499 115 P HA 0.141 nan 4.420 nan 0.000 0.213 115 P C -0.212 177.067 177.300 -0.035 0.000 1.169 115 P CA 0.506 63.589 63.100 -0.029 0.000 0.885 115 P CB 0.098 31.786 31.700 -0.019 0.000 0.779 116 K N 1.840 122.219 120.400 -0.036 0.000 2.451 116 K HA 0.017 4.337 4.320 0.001 0.000 0.280 116 K C 0.607 177.176 176.600 -0.051 0.000 1.020 116 K CA -0.292 55.971 56.287 -0.040 0.000 1.008 116 K CB 0.347 32.824 32.500 -0.039 0.000 0.917 116 K HN -0.052 nan 8.250 nan 0.000 0.478 117 K N 1.775 122.147 120.400 -0.047 0.000 2.118 117 K HA 0.159 4.480 4.320 0.001 0.000 0.240 117 K C -0.358 176.207 176.600 -0.060 0.000 1.035 117 K CA -0.498 55.758 56.287 -0.052 0.000 0.899 117 K CB 0.799 33.274 32.500 -0.041 0.000 1.085 117 K HN 0.639 nan 8.250 nan 0.000 0.498 118 S N -1.137 114.526 115.700 -0.062 0.000 2.664 118 S HA 0.655 5.126 4.470 0.001 0.000 0.304 118 S C 0.001 174.571 174.600 -0.049 0.000 1.099 118 S CA -0.730 57.428 58.200 -0.071 0.000 1.003 118 S CB 1.207 64.354 63.200 -0.089 0.000 1.092 118 S HN 0.868 nan 8.310 nan 0.000 0.525 119 A N 0.773 123.565 122.820 -0.047 0.000 2.536 119 A HA 0.356 4.676 4.320 0.001 0.000 0.234 119 A C 0.301 177.874 177.584 -0.019 0.000 1.076 119 A CA -0.037 51.984 52.037 -0.027 0.000 0.769 119 A CB -0.247 18.741 19.000 -0.019 0.000 1.020 119 A HN 0.801 nan 8.150 nan 0.000 0.508 120 K N 0.377 120.771 120.400 -0.011 0.000 2.537 120 K HA 0.196 4.516 4.320 0.001 0.000 0.206 120 K C 0.873 177.472 176.600 -0.001 0.000 1.041 120 K CA 0.160 56.442 56.287 -0.007 0.000 1.090 120 K CB 0.616 33.110 32.500 -0.009 0.000 0.833 120 K HN 0.774 nan 8.250 nan 0.000 0.493 121 E N 0.093 120.295 120.200 0.003 0.000 1.984 121 E HA -0.064 4.286 4.350 0.001 0.000 0.203 121 E C 1.007 177.614 176.600 0.011 0.000 0.998 121 E CA 1.569 57.974 56.400 0.008 0.000 0.865 121 E CB -0.005 29.704 29.700 0.014 0.000 0.806 121 E HN 0.388 nan 8.360 nan 0.000 0.504 122 G N -0.152 108.659 108.800 0.018 0.000 4.199 122 G HA2 -0.077 3.884 3.960 0.001 0.000 0.220 122 G HA3 -0.077 3.884 3.960 0.001 0.000 0.220 122 G C -0.560 174.358 174.900 0.029 0.000 0.841 122 G CA -0.606 44.507 45.100 0.021 0.000 0.973 122 G HN -0.044 nan 8.290 nan 0.000 0.743 123 K N 1.129 121.550 120.400 0.035 0.000 2.378 123 K HA 0.521 4.841 4.320 0.001 0.000 0.288 123 K C 0.451 177.084 176.600 0.055 0.000 1.057 123 K CA 0.921 57.234 56.287 0.045 0.000 0.971 123 K CB 0.923 33.455 32.500 0.053 0.000 0.975 123 K HN 0.566 nan 8.250 nan 0.000 0.475 124 G N 2.457 111.288 108.800 0.051 0.000 2.361 124 G HA2 0.075 4.036 3.960 0.001 0.000 0.299 124 G HA3 0.075 4.036 3.960 0.001 0.000 0.299 124 G C -1.695 173.236 174.900 0.051 0.000 1.544 124 G CA -0.926 44.209 45.100 0.059 0.000 0.860 124 G HN 0.472 nan 8.290 nan 0.000 0.610 125 E N -0.329 119.904 120.200 0.055 0.000 2.179 125 E HA 0.556 4.906 4.350 0.001 0.000 0.275 125 E C -0.655 175.978 176.600 0.054 0.000 0.945 125 E CA -0.873 55.556 56.400 0.047 0.000 0.792 125 E CB 2.917 32.641 29.700 0.041 0.000 1.125 125 E HN 0.259 nan 8.360 nan 0.000 0.397 126 V N 3.370 123.315 119.914 0.050 0.000 2.398 126 V HA 0.116 4.236 4.120 0.001 0.000 0.286 126 V C -0.139 175.985 176.094 0.050 0.000 1.026 126 V CA -0.579 61.757 62.300 0.059 0.000 0.868 126 V CB 1.236 33.096 31.823 0.061 0.000 0.982 126 V HN 0.806 nan 8.190 nan 0.000 0.443 127 D N 1.892 122.323 120.400 0.052 0.000 2.760 127 D HA -0.132 4.508 4.640 0.001 0.000 0.244 127 D C -0.320 175.995 176.300 0.024 0.000 1.123 127 D CA 1.092 55.115 54.000 0.038 0.000 0.719 127 D CB -0.494 40.330 40.800 0.040 0.000 1.045 127 D HN 0.643 nan 8.370 nan 0.000 0.426 128 V N -2.978 116.949 119.914 0.021 0.000 3.001 128 V HA 0.810 4.930 4.120 0.001 0.000 0.314 128 V C -2.479 173.610 176.094 -0.008 0.000 1.099 128 V CA -1.939 60.367 62.300 0.010 0.000 0.989 128 V CB 2.449 34.282 31.823 0.017 0.000 1.040 128 V HN -0.128 nan 8.190 nan 0.000 0.434 129 P HA 0.263 nan 4.420 nan 0.000 0.270 129 P C -0.314 176.957 177.300 -0.047 0.000 1.242 129 P CA 0.111 63.188 63.100 -0.039 0.000 0.768 129 P CB 0.710 32.392 31.700 -0.031 0.000 0.820 130 L N 3.216 124.384 121.223 -0.091 0.000 2.543 130 L HA 0.448 4.789 4.340 0.001 0.000 0.231 130 L C 0.976 177.786 176.870 -0.100 0.000 1.194 130 L CA -0.397 54.383 54.840 -0.101 0.000 0.823 130 L CB 0.063 41.994 42.059 -0.214 0.000 1.374 130 L HN 0.256 nan 8.230 nan 0.000 0.507 131 K N 0.383 120.740 120.400 -0.072 0.000 2.956 131 K HA 0.299 4.620 4.320 0.001 0.000 0.239 131 K C -1.848 174.753 176.600 0.001 0.000 1.253 131 K CA -0.077 56.184 56.287 -0.043 0.000 0.963 131 K CB 0.677 33.170 32.500 -0.011 0.000 1.297 131 K HN 0.235 nan 8.250 nan 0.000 0.566 132 V N 4.741 124.632 119.914 -0.038 0.000 2.383 132 V HA 0.332 4.452 4.120 0.001 0.000 0.275 132 V C 0.811 176.898 176.094 -0.011 0.000 1.036 132 V CA -0.837 61.466 62.300 0.004 0.000 0.889 132 V CB 0.986 32.830 31.823 0.035 0.000 0.985 132 V HN 0.689 nan 8.190 nan 0.000 0.459 133 L N 5.100 126.320 121.223 -0.005 0.000 3.854 133 L HA -0.280 4.061 4.340 0.001 0.000 0.460 133 L C 1.434 178.310 176.870 0.009 0.000 1.228 133 L CA 0.668 55.509 54.840 0.001 0.000 0.760 133 L CB -1.795 40.244 42.059 -0.033 0.000 1.597 133 L HN 1.177 nan 8.230 nan 0.000 0.852 134 G N -1.574 107.233 108.800 0.011 0.000 2.184 134 G HA2 -0.280 3.680 3.960 0.001 0.000 0.264 134 G HA3 -0.280 3.680 3.960 0.001 0.000 0.264 134 G C 0.190 175.088 174.900 -0.003 0.000 0.975 134 G CA 0.155 45.258 45.100 0.005 0.000 0.642 134 G HN 0.389 nan 8.290 nan 0.000 0.536 135 V N 0.344 120.252 119.914 -0.011 0.000 2.630 135 V HA 0.624 4.744 4.120 0.001 0.000 0.305 135 V C 0.318 176.374 176.094 -0.063 0.000 1.046 135 V CA -0.534 61.749 62.300 -0.027 0.000 0.934 135 V CB 1.959 33.772 31.823 -0.015 0.000 1.003 135 V HN 0.367 nan 8.190 nan 0.000 0.451 136 E N 2.702 122.860 120.200 -0.069 0.000 2.092 136 E HA 0.495 4.845 4.350 0.001 0.000 0.271 136 E C -1.385 175.136 176.600 -0.132 0.000 0.919 136 E CA -0.413 55.933 56.400 -0.091 0.000 0.760 136 E CB 1.603 31.268 29.700 -0.057 0.000 1.106 136 E HN 0.492 nan 8.360 nan 0.000 0.408 137 V N 5.769 125.553 119.914 -0.217 0.000 2.567 137 V HA 0.416 4.537 4.120 0.001 0.000 0.289 137 V C 0.109 176.102 176.094 -0.168 0.000 1.049 137 V CA -0.483 61.653 62.300 -0.273 0.000 0.969 137 V CB 1.159 32.628 31.823 -0.591 0.000 0.995 137 V HN 0.645 nan 8.190 nan 0.000 0.471 138 L N 4.797 125.950 121.223 -0.116 0.000 2.455 138 L HA 0.472 4.812 4.340 0.001 0.000 0.264 138 L C -2.775 174.068 176.870 -0.045 0.000 0.968 138 L CA -1.855 52.944 54.840 -0.069 0.000 0.827 138 L CB 2.723 44.752 42.059 -0.049 0.000 1.317 138 L HN 0.403 nan 8.230 nan 0.000 0.407 139 P HA 0.162 nan 4.420 nan 0.000 0.263 139 P C 0.709 178.007 177.300 -0.004 0.000 1.195 139 P CA 0.737 63.830 63.100 -0.011 0.000 0.762 139 P CB 0.865 32.565 31.700 -0.000 0.000 0.799 140 G N 1.633 110.436 108.800 0.004 0.000 2.278 140 G HA2 -0.194 3.766 3.960 0.001 0.000 0.210 140 G HA3 -0.194 3.766 3.960 0.001 0.000 0.210 140 G C 0.505 175.422 174.900 0.028 0.000 1.000 140 G CA -0.225 44.885 45.100 0.016 0.000 0.635 140 G HN 0.544 nan 8.290 nan 0.000 0.495 141 S N -0.036 115.673 115.700 0.015 0.000 2.589 141 S HA 0.551 5.022 4.470 0.001 0.000 0.265 141 S C -0.507 174.142 174.600 0.082 0.000 1.342 141 S CA 0.207 58.426 58.200 0.032 0.000 1.005 141 S CB 0.962 64.161 63.200 -0.002 0.000 0.909 141 S HN 0.803 nan 8.310 nan 0.000 0.555 142 F N 2.546 122.464 119.950 -0.053 0.000 2.359 142 F HA 0.472 5.000 4.527 0.001 0.000 0.369 142 F C -0.509 175.272 175.800 -0.031 0.000 1.084 142 F CA -0.795 57.182 58.000 -0.039 0.000 1.096 142 F CB 0.277 39.246 39.000 -0.052 0.000 1.335 142 F HN 0.429 nan 8.300 nan 0.000 0.457 143 L N 6.455 127.506 121.223 -0.287 0.000 2.371 143 L HA 0.554 4.895 4.340 0.001 0.000 0.272 143 L C -1.476 175.217 176.870 -0.296 0.000 1.124 143 L CA -0.420 54.308 54.840 -0.186 0.000 0.816 143 L CB 0.829 42.834 42.059 -0.091 0.000 1.129 143 L HN 0.638 nan 8.230 nan 0.000 0.448 144 L N 5.066 126.207 121.223 -0.137 0.000 2.381 144 L HA 0.834 5.174 4.340 0.001 0.000 0.268 144 L C -0.573 176.141 176.870 -0.260 0.000 0.997 144 L CA -0.208 54.542 54.840 -0.150 0.000 0.818 144 L CB 1.920 43.995 42.059 0.026 0.000 1.310 144 L HN 0.709 nan 8.230 nan 0.000 0.416 145 A N 1.473 124.022 122.820 -0.452 0.000 2.449 145 A HA 0.914 5.235 4.320 0.001 0.000 0.302 145 A C -1.677 175.643 177.584 -0.440 0.000 1.048 145 A CA -0.377 51.308 52.037 -0.586 0.000 0.708 145 A CB 1.592 19.846 19.000 -1.243 0.000 1.274 145 A HN 0.789 nan 8.150 nan 0.000 0.410 146 D N -0.644 119.589 120.400 -0.278 0.000 2.792 146 D HA 0.201 4.842 4.640 0.001 0.000 0.335 146 D C 0.707 176.945 176.300 -0.102 0.000 1.353 146 D CA 0.042 53.943 54.000 -0.164 0.000 0.839 146 D CB 0.021 40.759 40.800 -0.103 0.000 1.396 146 D HN 0.381 nan 8.370 nan 0.000 0.479 147 E N 0.025 120.188 120.200 -0.061 0.000 2.273 147 E HA -0.238 4.112 4.350 0.001 0.000 0.198 147 E C 0.054 176.640 176.600 -0.023 0.000 1.002 147 E CA 1.381 57.759 56.400 -0.036 0.000 0.828 147 E CB -0.337 29.347 29.700 -0.026 0.000 0.747 147 E HN 0.508 nan 8.360 nan 0.000 0.491 148 D N 0.818 121.202 120.400 -0.027 0.000 2.354 148 D HA 0.187 4.827 4.640 0.001 0.000 0.209 148 D C 1.075 177.373 176.300 -0.003 0.000 1.015 148 D CA 1.109 55.102 54.000 -0.012 0.000 0.867 148 D CB 0.976 41.770 40.800 -0.011 0.000 0.933 148 D HN 0.371 nan 8.370 nan 0.000 0.520 149 G N -0.021 108.767 108.800 -0.020 0.000 2.302 149 G HA2 0.083 4.043 3.960 0.001 0.000 0.276 149 G HA3 0.083 4.043 3.960 0.001 0.000 0.276 149 G C -1.789 173.074 174.900 -0.062 0.000 1.316 149 G CA -0.939 44.158 45.100 -0.004 0.000 0.988 149 G HN 0.056 nan 8.290 nan 0.000 0.479 150 L N 0.046 121.249 121.223 -0.033 0.000 2.362 150 L HA 0.795 5.135 4.340 0.001 0.000 0.275 150 L C -0.746 176.119 176.870 -0.009 0.000 0.998 150 L CA -0.891 53.908 54.840 -0.069 0.000 0.820 150 L CB 1.778 43.789 42.059 -0.079 0.000 1.270 150 L HN 0.576 nan 8.230 nan 0.000 0.415 151 L N 4.222 125.437 121.223 -0.013 0.000 2.341 151 L HA 0.594 4.935 4.340 0.001 0.000 0.278 151 L C -1.067 175.821 176.870 0.031 0.000 1.005 151 L CA -0.137 54.718 54.840 0.025 0.000 0.818 151 L CB 1.777 43.865 42.059 0.048 0.000 1.259 151 L HN 0.443 nan 8.230 nan 0.000 0.418 152 L N 6.248 127.490 121.223 0.032 0.000 2.298 152 L HA 0.516 4.856 4.340 0.001 0.000 0.284 152 L C -0.825 176.056 176.870 0.019 0.000 1.013 152 L CA -0.397 54.456 54.840 0.023 0.000 0.824 152 L CB 1.336 43.392 42.059 -0.004 0.000 1.221 152 L HN 0.495 nan 8.230 nan 0.000 0.418 153 L N 4.899 126.141 121.223 0.033 0.000 2.317 153 L HA 0.398 4.738 4.340 0.001 0.000 0.281 153 L C -1.456 175.378 176.870 -0.060 0.000 1.024 153 L CA -1.716 53.092 54.840 -0.055 0.000 0.810 153 L CB 1.923 43.901 42.059 -0.133 0.000 1.240 153 L HN 0.291 nan 8.230 nan 0.000 0.427 154 P HA -0.212 nan 4.420 nan 0.000 0.219 154 P C -0.514 176.750 177.300 -0.061 0.000 1.153 154 P CA 1.449 64.501 63.100 -0.081 0.000 0.865 154 P CB 0.192 31.829 31.700 -0.104 0.000 0.788 155 E N -5.390 114.748 120.200 -0.104 0.000 2.427 155 E HA 0.360 4.711 4.350 0.001 0.000 0.279 155 E C -3.177 173.310 176.600 -0.187 0.000 1.120 155 E CA -2.208 54.155 56.400 -0.062 0.000 0.869 155 E CB -0.028 29.632 29.700 -0.066 0.000 1.393 155 E HN -0.329 nan 8.360 nan 0.000 0.443 156 P HA -0.057 nan 4.420 nan 0.000 0.271 156 P C -2.088 174.924 177.300 -0.481 0.000 1.197 156 P CA -0.153 62.527 63.100 -0.700 0.000 0.777 156 P CB -0.243 31.186 31.700 -0.453 0.000 0.827 157 P HA -0.058 nan 4.420 nan 0.000 0.287 157 P C -0.414 176.880 177.300 -0.010 0.000 1.282 157 P CA 0.202 63.234 63.100 -0.113 0.000 0.804 157 P CB 0.299 31.940 31.700 -0.098 0.000 1.323 158 S N -2.065 113.686 115.700 0.085 0.000 2.449 158 S HA 0.521 4.991 4.470 0.001 0.000 0.310 158 S C 0.994 175.599 174.600 0.008 0.000 1.096 158 S CA 0.328 58.561 58.200 0.055 0.000 1.095 158 S CB -0.263 62.990 63.200 0.089 0.000 1.007 158 S HN 0.886 nan 8.310 nan 0.000 0.474 159 G N 3.987 112.784 108.800 -0.005 0.000 5.001 159 G HA2 -0.379 3.581 3.960 0.001 0.000 0.306 159 G HA3 -0.379 3.581 3.960 0.001 0.000 0.306 159 G C 0.925 175.816 174.900 -0.014 0.000 1.491 159 G CA 1.915 47.009 45.100 -0.009 0.000 1.324 159 G HN 1.752 nan 8.290 nan 0.000 0.829 160 V N -4.122 115.784 119.914 -0.013 0.000 3.914 160 V HA 0.615 4.735 4.120 0.001 0.000 0.187 160 V C 0.997 177.084 176.094 -0.012 0.000 1.258 160 V CA 0.795 63.088 62.300 -0.012 0.000 1.298 160 V CB -0.192 31.627 31.823 -0.005 0.000 1.453 160 V HN 1.139 nan 8.190 nan 0.000 0.553 161 R N 0.900 121.395 120.500 -0.008 0.000 3.084 161 R HA -0.118 4.222 4.340 0.001 0.000 0.258 161 R C 0.351 176.655 176.300 0.007 0.000 0.914 161 R CA 0.984 57.082 56.100 -0.003 0.000 0.646 161 R CB -2.467 27.837 30.300 0.007 0.000 1.330 161 R HN 0.965 nan 8.270 nan 0.000 0.465 162 S N -1.988 113.717 115.700 0.007 0.000 4.696 162 S HA 0.233 4.703 4.470 0.001 0.000 0.185 162 S C 1.011 175.617 174.600 0.009 0.000 1.139 162 S CA 0.670 58.879 58.200 0.015 0.000 1.227 162 S CB 0.284 63.496 63.200 0.020 0.000 1.682 162 S HN 0.603 nan 8.310 nan 0.000 0.551 163 G N 0.642 109.446 108.800 0.006 0.000 3.528 163 G HA2 0.550 4.511 3.960 0.001 0.000 0.266 163 G HA3 0.550 4.511 3.960 0.001 0.000 0.266 163 G C 0.874 175.773 174.900 -0.002 0.000 1.004 163 G CA 0.485 45.587 45.100 0.003 0.000 0.853 163 G HN 1.441 nan 8.290 nan 0.000 0.501 164 G N 0.000 108.797 108.800 -0.005 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 164 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925