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 3gyk_1_A DATA FIRST_RESID -1 DATA SEQUENCE NANRDSLFND PNAPVLGNPE GDVTVVEFFD YNCPYCRRAX AEVQGLVDAD DATA SEQUENCE PNVRLVYREW PILGEGSDFA ARAALAARQQ GKYEAFHWAL XGXSGKANET DATA SEQUENCE GVLRIAREVG LDTEQLQRDX EAPEVTAHIA QSXALAQKLG FNGTPSFVVE DATA SEQUENCE DALVPGFVEQ SQLQDAVDRA RKAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.489 175.510 -0.035 0.000 1.280 -1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 -1 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 0 A N -0.044 122.749 122.820 -0.046 0.000 1.897 0 A HA 0.020 4.339 4.320 -0.002 0.000 0.215 0 A C 1.789 179.319 177.584 -0.091 0.000 1.181 0 A CA 2.323 54.325 52.037 -0.059 0.000 0.620 0 A CB -0.882 18.086 19.000 -0.053 0.000 0.821 0 A HN 0.715 nan 8.150 nan 0.000 0.443 1 N N -0.631 118.006 118.700 -0.105 0.000 2.084 1 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 1 N C 2.047 177.416 175.510 -0.235 0.000 1.030 1 N CA 1.284 54.242 53.050 -0.154 0.000 0.849 1 N CB -0.134 38.268 38.487 -0.142 0.000 1.012 1 N HN 0.452 nan 8.380 nan 0.000 0.423 2 R N 0.692 121.067 120.500 -0.207 0.000 2.081 2 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 2 R C 1.526 177.692 176.300 -0.222 0.000 1.131 2 R CA 1.151 57.077 56.100 -0.291 0.000 0.960 2 R CB -0.192 30.081 30.300 -0.045 0.000 0.856 2 R HN 0.230 nan 8.270 nan 0.000 0.436 3 D N 0.248 120.588 120.400 -0.100 0.000 2.123 3 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 3 D C 2.028 178.279 176.300 -0.081 0.000 0.992 3 D CA 1.946 55.916 54.000 -0.051 0.000 0.833 3 D CB -0.230 40.549 40.800 -0.034 0.000 0.954 3 D HN 0.227 nan 8.370 nan 0.000 0.455 4 S N -0.412 115.214 115.700 -0.124 0.000 2.428 4 S HA -0.031 4.438 4.470 -0.002 0.000 0.230 4 S C 2.162 176.669 174.600 -0.154 0.000 1.014 4 S CA 0.430 58.555 58.200 -0.125 0.000 0.957 4 S CB -0.329 62.796 63.200 -0.125 0.000 0.784 4 S HN 0.215 nan 8.310 nan 0.000 0.499 5 L N -1.284 119.779 121.223 -0.266 0.000 2.168 5 L HA 0.261 4.600 4.340 -0.002 0.000 0.203 5 L C 1.707 178.535 176.870 -0.070 0.000 1.078 5 L CA 0.845 55.502 54.840 -0.306 0.000 0.780 5 L CB -0.156 41.489 42.059 -0.690 0.000 0.939 5 L HN 0.273 nan 8.230 nan 0.000 0.451 6 F N -1.175 118.777 119.950 0.004 0.000 2.717 6 F HA 0.152 4.678 4.527 -0.002 0.000 0.297 6 F C 1.041 176.837 175.800 -0.006 0.000 1.113 6 F CA -0.202 57.802 58.000 0.007 0.000 1.319 6 F CB -0.390 38.620 39.000 0.016 0.000 1.097 6 F HN 0.019 nan 8.300 nan 0.000 0.595 7 N N -0.378 118.402 118.700 0.134 0.000 2.416 7 N HA 0.015 4.753 4.740 -0.002 0.000 0.267 7 N C -0.699 174.825 175.510 0.025 0.000 1.294 7 N CA -0.092 53.002 53.050 0.073 0.000 0.891 7 N CB 0.500 39.025 38.487 0.063 0.000 1.238 7 N HN -0.111 nan 8.380 nan 0.000 0.508 8 D N 1.615 122.022 120.400 0.012 0.000 2.325 8 D HA 0.098 4.737 4.640 -0.002 0.000 0.251 8 D C -1.320 174.977 176.300 -0.004 0.000 1.196 8 D CA -2.195 51.797 54.000 -0.013 0.000 0.866 8 D CB 1.349 42.123 40.800 -0.042 0.000 1.101 8 D HN 0.114 nan 8.370 nan 0.000 0.476 9 P HA -0.083 nan 4.420 nan 0.000 0.226 9 P C 0.675 177.971 177.300 -0.008 0.000 1.153 9 P CA 0.487 63.582 63.100 -0.007 0.000 0.777 9 P CB 0.386 32.081 31.700 -0.007 0.000 0.794 10 N N -0.116 118.588 118.700 0.007 0.000 2.322 10 N HA 0.137 4.876 4.740 -0.002 0.000 0.194 10 N C -0.318 175.262 175.510 0.117 0.000 1.126 10 N CA -0.171 52.903 53.050 0.040 0.000 0.845 10 N CB -0.168 38.351 38.487 0.053 0.000 0.976 10 N HN -0.034 nan 8.380 nan 0.000 0.475 11 A N 0.759 123.613 122.820 0.057 0.000 2.303 11 A HA 0.617 4.936 4.320 -0.002 0.000 0.320 11 A C -2.497 175.058 177.584 -0.047 0.000 1.192 11 A CA -1.440 50.648 52.037 0.085 0.000 0.821 11 A CB 0.709 19.736 19.000 0.045 0.000 1.188 11 A HN 0.088 nan 8.150 nan 0.000 0.492 12 P HA 0.227 nan 4.420 nan 0.000 0.266 12 P C -0.680 176.512 177.300 -0.180 0.000 1.195 12 P CA 0.082 63.008 63.100 -0.290 0.000 0.768 12 P CB 0.715 32.022 31.700 -0.655 0.000 0.838 13 V N 4.496 124.314 119.914 -0.159 0.000 2.448 13 V HA 0.334 4.453 4.120 -0.002 0.000 0.295 13 V C 0.219 176.226 176.094 -0.145 0.000 1.025 13 V CA -0.320 61.902 62.300 -0.129 0.000 0.859 13 V CB 1.210 32.993 31.823 -0.066 0.000 0.988 13 V HN 0.353 nan 8.190 nan 0.000 0.431 14 L N 3.239 124.345 121.223 -0.194 0.000 2.260 14 L HA 1.033 5.372 4.340 -0.002 0.000 0.265 14 L C 0.954 177.792 176.870 -0.052 0.000 1.015 14 L CA 0.790 55.552 54.840 -0.130 0.000 0.826 14 L CB 1.367 43.287 42.059 -0.232 0.000 1.373 14 L HN 0.881 nan 8.230 nan 0.000 0.450 15 G N 0.594 109.402 108.800 0.014 0.000 2.539 15 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 15 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 15 G C -0.300 174.606 174.900 0.009 0.000 1.233 15 G CA -0.013 45.102 45.100 0.025 0.000 0.936 15 G HN 0.754 nan 8.290 nan 0.000 0.571 16 N N 1.995 120.695 118.700 -0.001 0.000 2.414 16 N HA 0.488 5.226 4.740 -0.002 0.000 0.256 16 N C -1.192 174.309 175.510 -0.015 0.000 1.029 16 N CA -1.852 51.195 53.050 -0.005 0.000 0.948 16 N CB 1.639 40.122 38.487 -0.007 0.000 1.102 16 N HN 0.082 nan 8.380 nan 0.000 0.496 17 P HA -0.009 nan 4.420 nan 0.000 0.225 17 P C 0.082 177.371 177.300 -0.018 0.000 1.148 17 P CA 1.045 64.135 63.100 -0.017 0.000 0.779 17 P CB 0.469 32.163 31.700 -0.011 0.000 0.780 18 E N -0.572 119.618 120.200 -0.017 0.000 2.569 18 E HA 0.224 4.573 4.350 -0.002 0.000 0.205 18 E C 0.941 177.525 176.600 -0.026 0.000 1.006 18 E CA -0.197 56.192 56.400 -0.018 0.000 0.985 18 E CB -0.094 29.600 29.700 -0.011 0.000 1.060 18 E HN 0.071 nan 8.360 nan 0.000 0.460 19 G N 1.932 110.712 108.800 -0.033 0.000 2.559 19 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.235 19 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.235 19 G C 0.661 175.528 174.900 -0.055 0.000 1.266 19 G CA -0.128 44.949 45.100 -0.039 0.000 0.847 19 G HN 0.079 nan 8.290 nan 0.000 0.583 20 D N -0.747 119.623 120.400 -0.050 0.000 2.349 20 D HA -0.038 4.600 4.640 -0.002 0.000 0.215 20 D C 0.542 176.792 176.300 -0.082 0.000 1.016 20 D CA 0.088 54.054 54.000 -0.056 0.000 0.870 20 D CB 0.226 41.005 40.800 -0.035 0.000 0.917 20 D HN 0.107 nan 8.370 nan 0.000 0.524 21 V N 0.621 120.477 119.914 -0.097 0.000 2.531 21 V HA 0.332 4.451 4.120 -0.002 0.000 0.301 21 V C -0.193 175.793 176.094 -0.180 0.000 1.034 21 V CA -0.741 61.481 62.300 -0.131 0.000 0.865 21 V CB 1.943 33.719 31.823 -0.077 0.000 0.995 21 V HN -0.038 nan 8.190 nan 0.000 0.424 22 T N 4.458 118.806 114.554 -0.344 0.000 2.767 22 T HA 0.533 4.881 4.350 -0.002 0.000 0.288 22 T C -0.256 174.332 174.700 -0.186 0.000 0.963 22 T CA -0.272 61.605 62.100 -0.372 0.000 1.019 22 T CB 1.436 69.813 68.868 -0.818 0.000 0.923 22 T HN 0.349 nan 8.240 nan 0.000 0.468 23 V N 4.624 124.539 119.914 0.002 0.000 2.370 23 V HA 0.405 4.524 4.120 -0.002 0.000 0.283 23 V C -0.022 176.242 176.094 0.283 0.000 1.023 23 V CA -0.696 61.704 62.300 0.167 0.000 0.857 23 V CB 1.629 33.554 31.823 0.169 0.000 0.985 23 V HN 0.678 nan 8.190 nan 0.000 0.443 24 V N 4.588 124.745 119.914 0.404 0.000 2.435 24 V HA 0.482 4.601 4.120 -0.002 0.000 0.290 24 V C -0.036 176.334 176.094 0.459 0.000 1.030 24 V CA -0.555 61.991 62.300 0.410 0.000 0.881 24 V CB 1.727 33.808 31.823 0.430 0.000 0.983 24 V HN 0.948 nan 8.190 nan 0.000 0.445 25 E N 3.301 123.732 120.200 0.384 0.000 2.187 25 E HA 0.533 4.882 4.350 -0.002 0.000 0.268 25 E C -1.749 174.923 176.600 0.119 0.000 0.896 25 E CA -0.609 55.892 56.400 0.169 0.000 0.766 25 E CB 1.479 31.318 29.700 0.233 0.000 1.142 25 E HN 0.543 nan 8.360 nan 0.000 0.408 26 F N 5.174 125.048 119.950 -0.127 0.000 2.415 26 F HA 0.468 4.994 4.527 -0.002 0.000 0.348 26 F C -0.267 175.504 175.800 -0.048 0.000 1.119 26 F CA -0.651 57.297 58.000 -0.087 0.000 1.069 26 F CB 0.780 39.803 39.000 0.038 0.000 1.124 26 F HN 0.375 nan 8.300 nan 0.000 0.472 27 F N 0.368 120.358 119.950 0.066 0.000 2.711 27 F HA 0.622 5.148 4.527 -0.002 0.000 0.313 27 F C -1.872 173.835 175.800 -0.155 0.000 1.141 27 F CA -1.279 56.664 58.000 -0.096 0.000 0.941 27 F CB 1.430 40.278 39.000 -0.254 0.000 1.349 27 F HN 0.260 nan 8.300 nan 0.000 0.464 28 D N 0.205 120.633 120.400 0.047 0.000 2.896 28 D HA 0.231 4.870 4.640 -0.002 0.000 0.241 28 D C -0.545 175.718 176.300 -0.061 0.000 1.188 28 D CA -0.395 53.565 54.000 -0.067 0.000 0.879 28 D CB 1.618 42.363 40.800 -0.092 0.000 1.553 28 D HN 0.624 nan 8.370 nan 0.000 0.515 29 Y N 1.769 122.137 120.300 0.114 0.000 2.574 29 Y HA 0.021 4.571 4.550 -0.001 0.000 0.294 29 Y C 1.773 177.671 175.900 -0.002 0.000 1.142 29 Y CA 0.583 58.700 58.100 0.028 0.000 1.314 29 Y CB 0.060 38.505 38.460 -0.026 0.000 0.991 29 Y HN 0.322 nan 8.280 nan 0.000 0.555 30 N N -1.295 117.469 118.700 0.108 0.000 2.203 30 N HA 0.033 4.772 4.740 -0.002 0.000 0.207 30 N C -0.438 175.083 175.510 0.018 0.000 1.130 30 N CA 0.087 53.169 53.050 0.053 0.000 0.861 30 N CB 0.190 38.700 38.487 0.039 0.000 1.005 30 N HN 0.113 nan 8.380 nan 0.000 0.507 31 C N 2.566 121.878 119.300 0.020 0.000 2.373 31 C HA 0.321 4.780 4.460 -0.002 0.000 0.354 31 C C -0.933 174.070 174.990 0.021 0.000 1.249 31 C CA -1.639 57.391 59.018 0.019 0.000 1.784 31 C CB 0.566 28.324 27.740 0.030 0.000 2.408 31 C HN 0.202 nan 8.230 nan 0.000 0.542 32 P HA -0.101 nan 4.420 nan 0.000 0.215 32 P C 0.816 178.043 177.300 -0.120 0.000 1.153 32 P CA 1.700 64.738 63.100 -0.104 0.000 0.853 32 P CB -0.060 31.523 31.700 -0.195 0.000 0.788 33 Y N -1.448 118.825 120.300 -0.045 0.000 2.373 33 Y HA -0.172 4.377 4.550 -0.001 0.000 0.293 33 Y C 2.547 178.514 175.900 0.111 0.000 1.129 33 Y CA 0.442 58.514 58.100 -0.047 0.000 1.226 33 Y CB -0.847 37.604 38.460 -0.016 0.000 1.000 33 Y HN -0.012 nan 8.280 nan 0.000 0.549 34 C N -0.199 119.244 119.300 0.239 0.000 2.429 34 C HA -0.180 4.279 4.460 -0.002 0.000 0.277 34 C C 2.641 177.720 174.990 0.148 0.000 1.262 34 C CA 0.998 60.130 59.018 0.190 0.000 1.733 34 C CB -0.994 26.807 27.740 0.102 0.000 2.010 34 C HN 0.491 nan 8.230 nan 0.000 0.483 35 R N 0.325 120.877 120.500 0.086 0.000 2.096 35 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 35 R C 2.434 178.792 176.300 0.096 0.000 1.127 35 R CA 1.204 57.341 56.100 0.062 0.000 0.968 35 R CB -0.379 29.932 30.300 0.019 0.000 0.861 35 R HN 0.543 nan 8.270 nan 0.000 0.440 36 R N 0.849 121.404 120.500 0.092 0.000 2.092 36 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 36 R C 0.771 177.303 176.300 0.387 0.000 1.119 36 R CA 0.969 57.144 56.100 0.126 0.000 0.970 36 R CB -0.050 30.184 30.300 -0.110 0.000 0.864 36 R HN 0.147 nan 8.270 nan 0.000 0.440 40 E N 0.727 120.985 120.200 0.098 0.000 2.047 40 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 40 E C 2.075 178.694 176.600 0.032 0.000 0.987 40 E CA 1.712 58.138 56.400 0.042 0.000 0.799 40 E CB -0.473 29.227 29.700 0.000 0.000 0.752 40 E HN 0.421 nan 8.360 nan 0.000 0.449 41 V N 1.732 121.718 119.914 0.120 0.000 2.307 41 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 41 V C 2.468 178.650 176.094 0.146 0.000 1.045 41 V CA 1.697 64.109 62.300 0.188 0.000 1.024 41 V CB -0.600 31.465 31.823 0.403 0.000 0.651 41 V HN 0.228 nan 8.190 nan 0.000 0.449 42 Q N 0.182 120.012 119.800 0.051 0.000 2.096 42 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 42 Q C 2.391 178.345 176.000 -0.076 0.000 0.982 42 Q CA 1.775 57.494 55.803 -0.140 0.000 0.850 42 Q CB -0.582 27.907 28.738 -0.416 0.000 0.901 42 Q HN 0.731 nan 8.270 nan 0.000 0.422 43 G N 1.166 109.937 108.800 -0.048 0.000 2.421 43 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 43 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 43 G C 1.388 176.275 174.900 -0.023 0.000 1.171 43 G CA 0.802 45.880 45.100 -0.037 0.000 0.775 43 G HN 0.268 nan 8.290 nan 0.000 0.543 44 L N 1.415 122.631 121.223 -0.011 0.000 1.990 44 L HA -0.139 4.200 4.340 -0.002 0.000 0.213 44 L C 3.046 179.919 176.870 0.004 0.000 1.072 44 L CA 2.648 57.482 54.840 -0.010 0.000 0.755 44 L CB -0.658 41.394 42.059 -0.012 0.000 0.889 44 L HN 0.230 nan 8.230 nan 0.000 0.432 45 V N -3.011 116.920 119.914 0.028 0.000 2.626 45 V HA -0.205 3.914 4.120 -0.002 0.000 0.252 45 V C 2.212 178.313 176.094 0.012 0.000 1.067 45 V CA 1.909 64.229 62.300 0.033 0.000 1.081 45 V CB -1.264 30.603 31.823 0.074 0.000 0.686 45 V HN 0.591 nan 8.190 nan 0.000 0.468 46 D N 1.334 121.730 120.400 -0.007 0.000 2.144 46 D HA -0.083 4.556 4.640 -0.002 0.000 0.199 46 D C 2.034 178.326 176.300 -0.013 0.000 0.984 46 D CA 1.707 55.697 54.000 -0.017 0.000 0.834 46 D CB -0.173 40.605 40.800 -0.036 0.000 0.955 46 D HN 0.543 nan 8.370 nan 0.000 0.465 47 A N -0.782 122.030 122.820 -0.014 0.000 1.970 47 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 47 A C 0.961 178.539 177.584 -0.011 0.000 1.170 47 A CA 0.837 52.865 52.037 -0.014 0.000 0.645 47 A CB 0.134 19.123 19.000 -0.018 0.000 0.816 47 A HN 0.226 nan 8.150 nan 0.000 0.447 48 D N -0.867 119.528 120.400 -0.009 0.000 2.420 48 D HA 0.279 4.918 4.640 -0.002 0.000 0.255 48 D C -2.408 173.890 176.300 -0.004 0.000 1.185 48 D CA -1.748 52.247 54.000 -0.009 0.000 0.904 48 D CB 1.625 42.417 40.800 -0.012 0.000 1.102 48 D HN 0.053 nan 8.370 nan 0.000 0.534 49 P HA 0.052 nan 4.420 nan 0.000 0.249 49 P C 0.414 177.711 177.300 -0.005 0.000 1.241 49 P CA 0.217 63.316 63.100 -0.001 0.000 0.781 49 P CB 0.364 32.064 31.700 -0.001 0.000 1.088 50 N N -0.304 118.390 118.700 -0.010 0.000 2.275 50 N HA 0.106 4.845 4.740 -0.002 0.000 0.236 50 N C -0.887 174.609 175.510 -0.023 0.000 1.154 50 N CA -0.224 52.816 53.050 -0.016 0.000 0.866 50 N CB 0.207 38.684 38.487 -0.017 0.000 1.093 50 N HN -0.199 nan 8.380 nan 0.000 0.515 51 V N 1.131 121.034 119.914 -0.017 0.000 2.398 51 V HA 0.420 4.539 4.120 -0.002 0.000 0.286 51 V C 0.242 176.324 176.094 -0.020 0.000 1.026 51 V CA -0.878 61.410 62.300 -0.021 0.000 0.868 51 V CB 1.613 33.432 31.823 -0.006 0.000 0.982 51 V HN 0.104 nan 8.190 nan 0.000 0.443 52 R N 4.753 125.229 120.500 -0.041 0.000 2.312 52 R HA 0.627 4.965 4.340 -0.002 0.000 0.311 52 R C -1.189 175.094 176.300 -0.029 0.000 1.004 52 R CA -0.505 55.569 56.100 -0.044 0.000 0.902 52 R CB 0.823 31.078 30.300 -0.075 0.000 1.073 52 R HN 0.674 nan 8.270 nan 0.000 0.457 53 L N 4.576 125.782 121.223 -0.028 0.000 2.322 53 L HA 0.538 4.877 4.340 -0.002 0.000 0.279 53 L C -0.737 176.102 176.870 -0.052 0.000 1.036 53 L CA -1.084 53.746 54.840 -0.016 0.000 0.807 53 L CB 1.992 43.996 42.059 -0.092 0.000 1.226 53 L HN 0.398 nan 8.230 nan 0.000 0.433 54 V N 2.483 122.434 119.914 0.062 0.000 2.588 54 V HA 0.415 4.534 4.120 -0.002 0.000 0.304 54 V C -1.042 175.210 176.094 0.264 0.000 1.042 54 V CA -0.667 61.683 62.300 0.084 0.000 0.877 54 V CB 2.105 34.012 31.823 0.141 0.000 0.996 54 V HN 0.350 nan 8.190 nan 0.000 0.425 55 Y N 4.150 124.480 120.300 0.050 0.000 2.341 55 Y HA 0.645 5.194 4.550 -0.002 0.000 0.337 55 Y C 0.409 176.285 175.900 -0.040 0.000 1.014 55 Y CA -1.479 56.691 58.100 0.115 0.000 1.111 55 Y CB 1.705 40.314 38.460 0.249 0.000 1.194 55 Y HN 0.417 nan 8.280 nan 0.000 0.462 56 R N 2.587 122.976 120.500 -0.185 0.000 2.275 56 R HA 0.234 4.573 4.340 -0.002 0.000 0.326 56 R C -0.378 175.570 176.300 -0.587 0.000 0.973 56 R CA -0.713 55.117 56.100 -0.449 0.000 0.854 56 R CB 0.879 30.411 30.300 -1.281 0.000 1.156 56 R HN 0.638 nan 8.270 nan 0.000 0.487 57 E N 2.105 122.199 120.200 -0.176 0.000 2.265 57 E HA -0.037 4.312 4.350 -0.002 0.000 0.272 57 E C -0.362 176.201 176.600 -0.062 0.000 1.067 57 E CA 0.237 56.395 56.400 -0.405 0.000 0.900 57 E CB 0.931 30.577 29.700 -0.090 0.000 1.017 57 E HN 0.388 nan 8.360 nan 0.000 0.431 58 W N 7.451 128.537 121.300 -0.356 0.000 2.104 58 W HA 0.256 4.915 4.660 -0.002 0.000 0.291 58 W C -2.546 173.929 176.519 -0.072 0.000 0.936 58 W CA -2.926 54.351 57.345 -0.114 0.000 1.856 58 W CB 0.784 30.257 29.460 0.022 0.000 2.036 58 W HN 0.239 nan 8.180 nan 0.000 0.393 59 P HA 0.098 nan 4.420 nan 0.000 0.276 59 P C 0.524 177.712 177.300 -0.186 0.000 1.264 59 P CA 0.509 63.568 63.100 -0.068 0.000 0.769 59 P CB 0.789 32.515 31.700 0.044 0.000 0.840 60 I N 0.049 120.440 120.570 -0.297 0.000 4.442 60 I HA 0.213 4.382 4.170 -0.002 0.000 0.331 60 I C 0.608 176.605 176.117 -0.200 0.000 1.364 60 I CA -0.033 61.059 61.300 -0.346 0.000 1.207 60 I CB 0.166 37.737 38.000 -0.714 0.000 1.298 60 I HN 0.040 nan 8.210 nan 0.000 0.463 61 L N 2.450 123.594 121.223 -0.133 0.000 2.818 61 L HA 0.675 5.014 4.340 -0.002 0.000 0.243 61 L C 0.812 177.661 176.870 -0.035 0.000 1.185 61 L CA 0.285 55.078 54.840 -0.079 0.000 0.988 61 L CB -0.025 41.996 42.059 -0.063 0.000 1.292 61 L HN 0.572 nan 8.230 nan 0.000 0.519 62 G N 0.040 108.825 108.800 -0.024 0.000 2.318 62 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.367 62 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.367 62 G C 0.080 174.999 174.900 0.031 0.000 1.260 62 G CA -0.447 44.654 45.100 0.001 0.000 1.055 62 G HN 0.109 nan 8.290 nan 0.000 0.484 63 E N 0.024 120.248 120.200 0.040 0.000 2.150 63 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 63 E C 2.540 179.205 176.600 0.109 0.000 0.985 63 E CA 1.073 57.517 56.400 0.072 0.000 0.814 63 E CB -0.213 29.523 29.700 0.060 0.000 0.752 63 E HN 0.659 nan 8.360 nan 0.000 0.466 64 G N 0.921 109.765 108.800 0.072 0.000 2.404 64 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.215 64 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.215 64 G C 1.726 176.711 174.900 0.141 0.000 1.174 64 G CA 0.752 45.899 45.100 0.078 0.000 0.780 64 G HN 0.146 nan 8.290 nan 0.000 0.537 65 S N 0.923 116.689 115.700 0.110 0.000 2.370 65 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 65 S C 2.045 176.742 174.600 0.161 0.000 1.033 65 S CA 1.463 59.743 58.200 0.133 0.000 1.011 65 S CB -0.300 62.936 63.200 0.060 0.000 0.852 65 S HN 0.359 nan 8.310 nan 0.000 0.457 66 D N 0.675 121.155 120.400 0.133 0.000 2.104 66 D HA -0.094 4.545 4.640 -0.002 0.000 0.194 66 D C 1.570 177.965 176.300 0.158 0.000 0.994 66 D CA 0.878 54.955 54.000 0.128 0.000 0.830 66 D CB -0.466 40.399 40.800 0.107 0.000 0.959 66 D HN 0.380 nan 8.370 nan 0.000 0.452 67 F N 1.459 121.443 119.950 0.057 0.000 2.069 67 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 67 F C 2.290 178.123 175.800 0.055 0.000 1.113 67 F CA 1.836 59.867 58.000 0.053 0.000 1.214 67 F CB -0.156 38.867 39.000 0.039 0.000 0.978 67 F HN -0.050 nan 8.300 nan 0.000 0.474 68 A N 0.327 123.344 122.820 0.327 0.000 1.883 68 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 68 A C 2.373 180.020 177.584 0.105 0.000 1.186 68 A CA 2.034 54.152 52.037 0.134 0.000 0.624 68 A CB -1.630 17.435 19.000 0.108 0.000 0.822 68 A HN 0.524 nan 8.150 nan 0.000 0.444 69 A N -0.291 122.686 122.820 0.261 0.000 1.883 69 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 69 A C 2.259 179.923 177.584 0.133 0.000 1.186 69 A CA 1.609 53.809 52.037 0.271 0.000 0.624 69 A CB -0.499 18.617 19.000 0.192 0.000 0.822 69 A HN 0.566 nan 8.150 nan 0.000 0.444 70 R N -0.623 119.901 120.500 0.041 0.000 2.096 70 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 70 R C 2.474 178.751 176.300 -0.037 0.000 1.127 70 R CA 1.135 57.217 56.100 -0.030 0.000 0.968 70 R CB -0.454 29.776 30.300 -0.117 0.000 0.861 70 R HN 0.523 nan 8.270 nan 0.000 0.440 71 A N 1.418 124.200 122.820 -0.063 0.000 1.873 71 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 71 A C 2.400 180.160 177.584 0.294 0.000 1.186 71 A CA 1.571 53.656 52.037 0.080 0.000 0.616 71 A CB -0.605 18.498 19.000 0.171 0.000 0.823 71 A HN 0.373 nan 8.150 nan 0.000 0.442 72 A N -0.151 122.755 122.820 0.143 0.000 1.877 72 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 72 A C 2.183 180.014 177.584 0.412 0.000 1.186 72 A CA 1.583 53.725 52.037 0.176 0.000 0.620 72 A CB -0.705 18.325 19.000 0.049 0.000 0.822 72 A HN 0.466 nan 8.150 nan 0.000 0.443 73 L N -0.731 120.661 121.223 0.280 0.000 2.046 73 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 73 L C 3.063 180.011 176.870 0.130 0.000 1.077 73 L CA 1.046 55.977 54.840 0.151 0.000 0.747 73 L CB -0.532 41.513 42.059 -0.023 0.000 0.896 73 L HN 0.438 nan 8.230 nan 0.000 0.432 74 A N 0.050 122.938 122.820 0.114 0.000 1.972 74 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 74 A C 2.479 180.126 177.584 0.104 0.000 1.169 74 A CA 1.582 53.665 52.037 0.076 0.000 0.635 74 A CB -0.646 18.374 19.000 0.032 0.000 0.810 74 A HN 0.408 nan 8.150 nan 0.000 0.446 75 A N -0.218 122.719 122.820 0.194 0.000 2.125 75 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 75 A C 2.087 179.772 177.584 0.169 0.000 1.156 75 A CA 1.243 53.379 52.037 0.166 0.000 0.671 75 A CB -0.465 18.703 19.000 0.281 0.000 0.794 75 A HN 0.591 nan 8.150 nan 0.000 0.459 76 R N -0.617 119.999 120.500 0.194 0.000 2.127 76 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 76 R C 1.827 178.165 176.300 0.064 0.000 1.134 76 R CA 1.356 57.529 56.100 0.122 0.000 0.975 76 R CB -0.191 30.132 30.300 0.038 0.000 0.865 76 R HN 0.483 nan 8.270 nan 0.000 0.447 77 Q N 0.363 120.191 119.800 0.048 0.000 2.364 77 Q HA -0.114 4.224 4.340 -0.002 0.000 0.207 77 Q C 1.067 177.079 176.000 0.019 0.000 0.970 77 Q CA 1.263 57.081 55.803 0.025 0.000 0.888 77 Q CB 0.197 28.944 28.738 0.015 0.000 0.951 77 Q HN 0.521 nan 8.270 nan 0.000 0.469 78 Q N -1.173 118.641 119.800 0.024 0.000 2.194 78 Q HA 0.269 4.608 4.340 -0.002 0.000 0.214 78 Q C 0.271 176.285 176.000 0.023 0.000 0.838 78 Q CA 0.217 56.026 55.803 0.009 0.000 0.972 78 Q CB 0.995 29.722 28.738 -0.018 0.000 1.131 78 Q HN 0.425 nan 8.270 nan 0.000 0.498 79 G N 2.071 110.899 108.800 0.047 0.000 2.176 79 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.252 79 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.252 79 G C 0.377 175.323 174.900 0.077 0.000 1.024 79 G CA 0.514 45.649 45.100 0.058 0.000 0.755 79 G HN 0.283 nan 8.290 nan 0.000 0.507 80 K N -1.201 119.257 120.400 0.096 0.000 2.592 80 K HA 0.262 4.581 4.320 -0.002 0.000 0.203 80 K C 1.266 177.963 176.600 0.161 0.000 1.070 80 K CA -0.476 55.868 56.287 0.095 0.000 1.062 80 K CB 0.365 32.876 32.500 0.017 0.000 0.814 80 K HN 0.293 nan 8.250 nan 0.000 0.502 81 Y N 2.400 122.761 120.300 0.101 0.000 2.053 81 Y HA -0.312 4.237 4.550 -0.001 0.000 0.277 81 Y C 2.269 178.233 175.900 0.108 0.000 1.159 81 Y CA 2.173 60.351 58.100 0.130 0.000 1.125 81 Y CB 0.171 38.672 38.460 0.068 0.000 0.969 81 Y HN 0.204 nan 8.280 nan 0.000 0.492 82 E N -0.183 120.066 120.200 0.081 0.000 2.051 82 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 82 E C 2.278 178.815 176.600 -0.105 0.000 0.991 82 E CA 1.210 57.547 56.400 -0.104 0.000 0.799 82 E CB -0.403 29.335 29.700 0.063 0.000 0.748 82 E HN 0.562 nan 8.360 nan 0.000 0.449 83 A N 0.545 123.428 122.820 0.105 0.000 1.933 83 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 83 A C 2.006 179.705 177.584 0.192 0.000 1.175 83 A CA 1.237 53.396 52.037 0.202 0.000 0.628 83 A CB -0.787 18.312 19.000 0.165 0.000 0.814 83 A HN 0.492 nan 8.150 nan 0.000 0.444 84 F N 0.282 120.179 119.950 -0.088 0.000 2.146 84 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 84 F C 2.113 177.779 175.800 -0.224 0.000 1.096 84 F CA 1.582 59.497 58.000 -0.141 0.000 1.275 84 F CB -1.063 37.845 39.000 -0.155 0.000 1.008 84 F HN 0.554 nan 8.300 nan 0.000 0.480 85 H N -1.358 117.448 119.070 -0.440 0.000 2.290 85 H HA -0.251 4.304 4.556 -0.001 0.000 0.298 85 H C 2.237 177.428 175.328 -0.227 0.000 1.087 85 H CA 2.715 58.457 56.048 -0.510 0.000 1.291 85 H CB -0.890 28.423 29.762 -0.748 0.000 1.369 85 H HN 0.358 nan 8.280 nan 0.000 0.492 86 W N 0.252 121.536 121.300 -0.027 0.000 2.363 86 W HA -0.100 4.558 4.660 -0.003 0.000 0.296 86 W C 2.848 179.313 176.519 -0.089 0.000 1.212 86 W CA 0.562 57.882 57.345 -0.041 0.000 1.260 86 W CB -0.159 29.343 29.460 0.069 0.000 1.131 86 W HN 0.343 nan 8.180 nan 0.000 0.530 87 A N 0.284 123.193 122.820 0.148 0.000 1.897 87 A HA 0.001 4.320 4.320 -0.002 0.000 0.215 87 A C 1.249 178.819 177.584 -0.023 0.000 1.181 87 A CA 0.623 52.715 52.037 0.092 0.000 0.620 87 A CB -0.934 18.156 19.000 0.151 0.000 0.821 87 A HN 0.094 nan 8.150 nan 0.000 0.443 93 G N 3.595 112.387 108.800 -0.014 0.000 2.728 93 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.294 93 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.294 93 G C -0.706 174.186 174.900 -0.014 0.000 1.342 93 G CA -0.147 44.944 45.100 -0.016 0.000 0.866 93 G HN 0.907 nan 8.290 nan 0.000 0.534 94 K N 0.298 120.688 120.400 -0.017 0.000 2.298 94 K HA 0.596 4.915 4.320 -0.002 0.000 0.280 94 K C 0.737 177.328 176.600 -0.016 0.000 1.032 94 K CA 0.206 56.485 56.287 -0.014 0.000 0.958 94 K CB 0.600 33.088 32.500 -0.020 0.000 0.978 94 K HN 1.381 nan 8.250 nan 0.000 0.472 95 A N 4.915 127.737 122.820 0.003 0.000 2.671 95 A HA 0.135 4.454 4.320 -0.002 0.000 0.306 95 A C -0.742 176.841 177.584 -0.002 0.000 1.473 95 A CA -0.519 51.520 52.037 0.003 0.000 1.155 95 A CB -0.759 18.267 19.000 0.044 0.000 1.123 95 A HN 0.884 nan 8.150 nan 0.000 0.545 96 N N 0.184 118.849 118.700 -0.059 0.000 3.038 96 N HA 0.212 4.951 4.740 -0.002 0.000 0.307 96 N C 0.619 175.937 175.510 -0.320 0.000 1.441 96 N CA -0.391 52.581 53.050 -0.130 0.000 0.772 96 N CB 0.425 38.845 38.487 -0.111 0.000 1.651 96 N HN 0.382 nan 8.380 nan 0.000 0.593 97 E N -0.392 119.457 120.200 -0.585 0.000 2.070 97 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 97 E C 0.756 177.028 176.600 -0.546 0.000 1.004 97 E CA 2.359 58.072 56.400 -1.144 0.000 0.805 97 E CB -0.336 28.770 29.700 -0.990 0.000 0.744 97 E HN 0.665 nan 8.360 nan 0.000 0.451 98 T N -0.306 114.072 114.554 -0.294 0.000 2.708 98 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 98 T C 1.710 176.355 174.700 -0.093 0.000 1.037 98 T CA 1.273 63.283 62.100 -0.150 0.000 1.146 98 T CB -0.636 68.170 68.868 -0.104 0.000 0.865 98 T HN 0.439 nan 8.240 nan 0.000 0.435 99 G N 0.839 109.584 108.800 -0.091 0.000 2.402 99 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 99 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 99 G C 1.722 176.622 174.900 0.001 0.000 1.162 99 G CA 0.674 45.750 45.100 -0.040 0.000 0.777 99 G HN 0.416 nan 8.290 nan 0.000 0.539 100 V N 1.034 120.950 119.914 0.002 0.000 2.295 100 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 100 V C 2.920 179.157 176.094 0.239 0.000 1.049 100 V CA 1.517 63.899 62.300 0.136 0.000 1.024 100 V CB -0.446 31.540 31.823 0.272 0.000 0.648 100 V HN 0.335 nan 8.190 nan 0.000 0.447 101 L N -0.590 120.727 121.223 0.156 0.000 2.131 101 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 101 L C 2.715 179.628 176.870 0.071 0.000 1.092 101 L CA 1.608 56.530 54.840 0.136 0.000 0.759 101 L CB -0.577 41.539 42.059 0.095 0.000 0.903 101 L HN 0.274 nan 8.230 nan 0.000 0.435 102 R N 0.486 121.015 120.500 0.048 0.000 2.073 102 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 102 R C 2.313 178.643 176.300 0.050 0.000 1.134 102 R CA 1.407 57.526 56.100 0.031 0.000 0.952 102 R CB -0.035 30.274 30.300 0.014 0.000 0.850 102 R HN 0.186 nan 8.270 nan 0.000 0.433 103 I N 1.125 121.753 120.570 0.097 0.000 2.208 103 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 103 I C 2.542 178.745 176.117 0.142 0.000 1.097 103 I CA 1.468 62.857 61.300 0.148 0.000 1.363 103 I CB -1.525 36.588 38.000 0.188 0.000 1.051 103 I HN 0.284 nan 8.210 nan 0.000 0.413 104 A N 1.151 124.029 122.820 0.097 0.000 1.883 104 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 104 A C 2.467 179.928 177.584 -0.205 0.000 1.186 104 A CA 1.644 53.484 52.037 -0.328 0.000 0.624 104 A CB -0.626 18.168 19.000 -0.343 0.000 0.822 104 A HN 0.371 nan 8.150 nan 0.000 0.444 105 R N -0.436 120.015 120.500 -0.082 0.000 2.115 105 R HA -0.092 4.247 4.340 -0.002 0.000 0.230 105 R C 2.049 178.325 176.300 -0.039 0.000 1.111 105 R CA 1.313 57.379 56.100 -0.057 0.000 0.976 105 R CB -0.312 29.972 30.300 -0.027 0.000 0.870 105 R HN 0.672 nan 8.270 nan 0.000 0.445 106 E N 0.508 120.698 120.200 -0.016 0.000 2.110 106 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 106 E C 1.834 178.434 176.600 -0.000 0.000 0.988 106 E CA 1.681 58.083 56.400 0.004 0.000 0.804 106 E CB 0.067 29.784 29.700 0.029 0.000 0.745 106 E HN 0.289 nan 8.360 nan 0.000 0.458 107 V N -2.877 117.025 119.914 -0.021 0.000 3.623 107 V HA 0.352 4.471 4.120 -0.002 0.000 0.271 107 V C 1.153 177.211 176.094 -0.059 0.000 1.248 107 V CA 0.622 62.909 62.300 -0.021 0.000 1.156 107 V CB -0.085 31.742 31.823 0.006 0.000 0.870 107 V HN 0.293 nan 8.190 nan 0.000 0.453 108 G N 0.432 109.187 108.800 -0.075 0.000 2.132 108 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.234 108 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.234 108 G C -0.155 174.688 174.900 -0.095 0.000 0.989 108 G CA 0.197 45.258 45.100 -0.065 0.000 0.676 108 G HN 0.576 nan 8.290 nan 0.000 0.522 109 L N 0.964 122.089 121.223 -0.163 0.000 2.397 109 L HA 0.345 4.684 4.340 -0.002 0.000 0.271 109 L C 0.621 177.419 176.870 -0.120 0.000 1.148 109 L CA -0.603 54.128 54.840 -0.182 0.000 0.825 109 L CB 0.705 42.559 42.059 -0.342 0.000 1.117 109 L HN 0.178 nan 8.230 nan 0.000 0.456 110 D N 1.428 121.776 120.400 -0.086 0.000 2.338 110 D HA -0.006 4.633 4.640 -0.002 0.000 0.255 110 D C 1.119 177.385 176.300 -0.055 0.000 1.237 110 D CA -0.131 53.836 54.000 -0.055 0.000 0.883 110 D CB 1.307 42.084 40.800 -0.038 0.000 1.087 110 D HN 0.663 nan 8.370 nan 0.000 0.485 111 T N 0.678 115.207 114.554 -0.041 0.000 3.023 111 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 111 T C 1.487 176.189 174.700 0.003 0.000 1.093 111 T CA 0.691 62.779 62.100 -0.022 0.000 1.129 111 T CB 0.054 68.923 68.868 0.002 0.000 0.899 111 T HN 0.521 nan 8.240 nan 0.000 0.491 112 E N 1.211 121.411 120.200 0.000 0.000 2.031 112 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 112 E C 2.434 179.034 176.600 -0.000 0.000 0.994 112 E CA 1.153 57.557 56.400 0.006 0.000 0.800 112 E CB -0.235 29.467 29.700 0.004 0.000 0.752 112 E HN 0.661 nan 8.360 nan 0.000 0.447 113 Q N 0.216 120.010 119.800 -0.009 0.000 2.084 113 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 113 Q C 2.437 178.428 176.000 -0.015 0.000 0.978 113 Q CA 1.413 57.209 55.803 -0.012 0.000 0.844 113 Q CB -0.144 28.584 28.738 -0.016 0.000 0.898 113 Q HN 0.337 nan 8.270 nan 0.000 0.426 114 L N 1.090 122.299 121.223 -0.025 0.000 2.013 114 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 114 L C 2.261 179.116 176.870 -0.025 0.000 1.073 114 L CA 1.993 56.817 54.840 -0.028 0.000 0.753 114 L CB -0.364 41.666 42.059 -0.048 0.000 0.890 114 L HN 0.286 nan 8.230 nan 0.000 0.432 115 Q N -1.230 118.563 119.800 -0.011 0.000 2.224 115 Q HA -0.173 4.166 4.340 -0.002 0.000 0.203 115 Q C 2.282 178.270 176.000 -0.020 0.000 0.970 115 Q CA 1.287 57.079 55.803 -0.017 0.000 0.865 115 Q CB -0.071 28.689 28.738 0.037 0.000 0.922 115 Q HN 0.533 nan 8.270 nan 0.000 0.445 116 R N 0.666 121.161 120.500 -0.009 0.000 2.066 116 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 116 R C 0.605 176.897 176.300 -0.014 0.000 1.131 116 R CA 0.798 56.894 56.100 -0.007 0.000 0.955 116 R CB -0.071 30.227 30.300 -0.002 0.000 0.851 116 R HN 0.245 nan 8.270 nan 0.000 0.432 120 A N 3.403 126.220 122.820 -0.006 0.000 2.511 120 A HA 0.324 4.642 4.320 -0.002 0.000 0.242 120 A C -1.122 176.466 177.584 0.006 0.000 1.069 120 A CA -0.592 51.445 52.037 0.001 0.000 0.763 120 A CB 0.144 19.145 19.000 0.001 0.000 1.001 120 A HN -0.151 nan 8.150 nan 0.000 0.498 121 P HA -0.209 nan 4.420 nan 0.000 0.222 121 P C 0.970 178.280 177.300 0.017 0.000 1.147 121 P CA 1.548 64.654 63.100 0.011 0.000 0.790 121 P CB 0.022 31.727 31.700 0.008 0.000 0.780 122 E N 0.006 120.215 120.200 0.016 0.000 2.204 122 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 122 E C 1.742 178.368 176.600 0.043 0.000 0.990 122 E CA 0.887 57.301 56.400 0.024 0.000 0.821 122 E CB -1.034 28.676 29.700 0.015 0.000 0.750 122 E HN 0.030 nan 8.360 nan 0.000 0.477 123 V N 1.631 121.564 119.914 0.032 0.000 2.270 123 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 123 V C 2.389 178.524 176.094 0.068 0.000 1.043 123 V CA 2.216 64.539 62.300 0.038 0.000 1.014 123 V CB -0.755 31.076 31.823 0.013 0.000 0.645 123 V HN 0.399 nan 8.190 nan 0.000 0.447 124 T N 0.626 115.208 114.554 0.047 0.000 2.665 124 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 124 T C 2.049 176.781 174.700 0.054 0.000 1.035 124 T CA 1.798 63.927 62.100 0.049 0.000 1.151 124 T CB -0.498 68.388 68.868 0.031 0.000 0.862 124 T HN 0.568 nan 8.240 nan 0.000 0.438 125 A N 0.859 123.706 122.820 0.046 0.000 1.908 125 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 125 A C 1.990 179.593 177.584 0.032 0.000 1.181 125 A CA 2.345 54.398 52.037 0.028 0.000 0.627 125 A CB -0.993 18.018 19.000 0.017 0.000 0.818 125 A HN 0.739 nan 8.150 nan 0.000 0.445 126 H N -0.347 118.709 119.070 -0.023 0.000 2.293 126 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 126 H C 1.805 177.113 175.328 -0.033 0.000 1.082 126 H CA 2.137 58.161 56.048 -0.040 0.000 1.308 126 H CB -0.208 29.529 29.762 -0.043 0.000 1.375 126 H HN 0.419 nan 8.280 nan 0.000 0.495 127 I N 0.400 121.080 120.570 0.184 0.000 2.226 127 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 127 I C 2.750 178.906 176.117 0.064 0.000 1.100 127 I CA 0.949 62.342 61.300 0.155 0.000 1.374 127 I CB -0.442 37.656 38.000 0.162 0.000 1.057 127 I HN 0.462 nan 8.210 nan 0.000 0.413 128 A N 0.198 123.039 122.820 0.034 0.000 1.902 128 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 128 A C 2.251 179.808 177.584 -0.044 0.000 1.181 128 A CA 2.007 54.052 52.037 0.013 0.000 0.623 128 A CB -0.589 18.416 19.000 0.008 0.000 0.818 128 A HN 0.427 nan 8.150 nan 0.000 0.443 129 Q N 0.605 120.342 119.800 -0.104 0.000 2.119 129 Q HA 0.008 4.347 4.340 -0.002 0.000 0.201 129 Q C 1.202 177.076 176.000 -0.210 0.000 0.972 129 Q CA 1.139 56.845 55.803 -0.160 0.000 0.847 129 Q CB -0.432 28.188 28.738 -0.196 0.000 0.903 129 Q HN 0.557 nan 8.270 nan 0.000 0.433 133 L N 0.703 121.821 121.223 -0.176 0.000 2.056 133 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 133 L C 3.008 179.656 176.870 -0.369 0.000 1.078 133 L CA 1.500 56.243 54.840 -0.163 0.000 0.749 133 L CB -0.432 41.645 42.059 0.031 0.000 0.901 133 L HN 0.546 nan 8.230 nan 0.000 0.433 134 A N -0.355 122.158 122.820 -0.511 0.000 1.908 134 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 134 A C 2.255 179.476 177.584 -0.604 0.000 1.181 134 A CA 2.061 53.539 52.037 -0.933 0.000 0.627 134 A CB -0.599 17.375 19.000 -1.710 0.000 0.818 134 A HN 0.506 nan 8.150 nan 0.000 0.445 135 Q N -0.581 118.999 119.800 -0.368 0.000 2.079 135 Q HA -0.224 4.115 4.340 -0.002 0.000 0.200 135 Q C 2.044 177.892 176.000 -0.254 0.000 0.974 135 Q CA 1.999 57.671 55.803 -0.218 0.000 0.840 135 Q CB -0.121 28.548 28.738 -0.115 0.000 0.898 135 Q HN 0.496 nan 8.270 nan 0.000 0.430 136 K N 0.332 120.561 120.400 -0.286 0.000 2.097 136 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 136 K C 1.594 177.988 176.600 -0.343 0.000 1.049 136 K CA 1.344 57.475 56.287 -0.260 0.000 0.933 136 K CB -0.139 32.221 32.500 -0.233 0.000 0.717 136 K HN 0.326 nan 8.250 nan 0.000 0.442 137 L N -0.953 119.930 121.223 -0.565 0.000 2.558 137 L HA 0.212 4.551 4.340 -0.002 0.000 0.225 137 L C 1.010 177.462 176.870 -0.696 0.000 1.128 137 L CA 0.361 54.726 54.840 -0.791 0.000 0.868 137 L CB -0.119 41.057 42.059 -1.472 0.000 1.006 137 L HN 0.540 nan 8.230 nan 0.000 0.454 138 G N -0.159 108.367 108.800 -0.457 0.000 2.147 138 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 138 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 138 G C -0.027 174.866 174.900 -0.012 0.000 1.005 138 G CA -0.456 44.531 45.100 -0.189 0.000 0.713 138 G HN 0.097 nan 8.290 nan 0.000 0.515 139 F N 0.417 120.254 119.950 -0.188 0.000 2.438 139 F HA 0.450 4.976 4.527 -0.001 0.000 0.356 139 F C 1.163 177.016 175.800 0.088 0.000 1.099 139 F CA -1.242 56.681 58.000 -0.129 0.000 1.185 139 F CB 1.301 40.075 39.000 -0.376 0.000 1.115 139 F HN 0.096 nan 8.300 nan 0.000 0.526 140 N N 0.507 119.402 118.700 0.325 0.000 2.282 140 N HA 0.282 5.021 4.740 -0.002 0.000 0.185 140 N C 0.316 175.959 175.510 0.221 0.000 1.099 140 N CA 0.554 53.755 53.050 0.251 0.000 0.878 140 N CB 0.544 39.110 38.487 0.131 0.000 0.993 140 N HN 0.777 nan 8.380 nan 0.000 0.481 141 G N -1.866 107.076 108.800 0.236 0.000 2.490 141 G HA2 0.344 4.303 3.960 -0.002 0.000 0.308 141 G HA3 0.344 4.303 3.960 -0.002 0.000 0.308 141 G C -1.496 173.451 174.900 0.079 0.000 1.286 141 G CA -0.239 44.862 45.100 0.000 0.000 0.825 141 G HN 0.145 nan 8.290 nan 0.000 0.479 142 T N -0.369 114.164 114.554 -0.034 0.000 2.912 142 T HA 0.818 5.167 4.350 -0.002 0.000 0.288 142 T C -2.863 171.864 174.700 0.045 0.000 1.030 142 T CA -1.675 60.442 62.100 0.028 0.000 1.020 142 T CB 2.386 71.265 68.868 0.018 0.000 1.056 142 T HN 0.481 nan 8.240 nan 0.000 0.480 143 P HA 0.462 nan 4.420 nan 0.000 0.278 143 P C -0.877 176.290 177.300 -0.223 0.000 1.238 143 P CA -0.429 62.634 63.100 -0.061 0.000 0.794 143 P CB 0.941 32.648 31.700 0.012 0.000 0.955 144 S N 1.323 116.757 115.700 -0.444 0.000 2.548 144 S HA 0.709 5.178 4.470 -0.002 0.000 0.286 144 S C -0.884 173.282 174.600 -0.723 0.000 1.098 144 S CA -0.253 57.492 58.200 -0.758 0.000 0.930 144 S CB 0.708 62.934 63.200 -1.624 0.000 1.070 144 S HN 0.276 nan 8.310 nan 0.000 0.480 145 F N 0.744 120.542 119.950 -0.253 0.000 2.577 145 F HA 0.677 5.202 4.527 -0.002 0.000 0.318 145 F C -0.303 175.618 175.800 0.203 0.000 1.065 145 F CA -0.891 57.154 58.000 0.075 0.000 0.929 145 F CB 1.579 40.621 39.000 0.069 0.000 1.237 145 F HN 0.195 nan 8.300 nan 0.000 0.468 146 V N 2.546 122.782 119.914 0.536 0.000 2.555 146 V HA 0.572 4.690 4.120 -0.002 0.000 0.302 146 V C -0.880 175.445 176.094 0.385 0.000 1.038 146 V CA -0.827 61.752 62.300 0.465 0.000 0.887 146 V CB 1.927 34.054 31.823 0.507 0.000 0.991 146 V HN 0.502 nan 8.190 nan 0.000 0.434 147 V N 4.354 124.435 119.914 0.277 0.000 2.340 147 V HA 0.476 4.595 4.120 -0.002 0.000 0.277 147 V C 0.427 176.615 176.094 0.156 0.000 1.017 147 V CA -0.286 62.115 62.300 0.170 0.000 0.820 147 V CB 0.485 32.361 31.823 0.089 0.000 1.028 147 V HN 0.978 nan 8.190 nan 0.000 0.436 148 E N 2.594 122.878 120.200 0.140 0.000 3.287 148 E HA -0.293 4.056 4.350 -0.002 0.000 0.405 148 E C 0.797 177.606 176.600 0.349 0.000 1.541 148 E CA 2.078 58.582 56.400 0.174 0.000 1.405 148 E CB -0.624 29.105 29.700 0.049 0.000 1.576 148 E HN 0.766 nan 8.360 nan 0.000 0.474 149 D N 1.127 121.648 120.400 0.203 0.000 2.355 149 D HA 0.240 4.879 4.640 -0.002 0.000 0.218 149 D C 0.362 176.739 176.300 0.129 0.000 1.004 149 D CA 0.909 55.005 54.000 0.159 0.000 0.880 149 D CB -0.006 40.855 40.800 0.103 0.000 0.911 149 D HN 0.339 nan 8.370 nan 0.000 0.528 150 A N 0.655 123.559 122.820 0.139 0.000 2.310 150 A HA 0.566 4.885 4.320 -0.002 0.000 0.299 150 A C -0.171 177.514 177.584 0.168 0.000 1.147 150 A CA -0.446 51.663 52.037 0.121 0.000 0.818 150 A CB 0.620 19.675 19.000 0.093 0.000 1.096 150 A HN 0.104 nan 8.150 nan 0.000 0.495 151 L N 2.474 123.793 121.223 0.159 0.000 2.282 151 L HA 0.485 4.824 4.340 -0.002 0.000 0.288 151 L C -0.777 176.216 176.870 0.204 0.000 1.033 151 L CA -0.673 54.311 54.840 0.241 0.000 0.807 151 L CB 1.698 43.897 42.059 0.232 0.000 1.209 151 L HN 0.403 nan 8.230 nan 0.000 0.423 152 V N 4.352 124.396 119.914 0.217 0.000 2.313 152 V HA 0.213 4.332 4.120 -0.002 0.000 0.262 152 V C -2.091 174.050 176.094 0.078 0.000 1.011 152 V CA -0.937 61.445 62.300 0.137 0.000 0.858 152 V CB 1.091 32.986 31.823 0.119 0.000 1.104 152 V HN 0.618 nan 8.190 nan 0.000 0.456 153 P HA 0.411 nan 4.420 nan 0.000 0.231 153 P C 0.268 177.516 177.300 -0.087 0.000 1.811 153 P CA 0.563 63.547 63.100 -0.194 0.000 1.051 153 P CB 0.952 32.664 31.700 0.020 0.000 1.951 154 G N 1.356 110.147 108.800 -0.016 0.000 2.349 154 G HA2 0.240 4.199 3.960 -0.002 0.000 0.294 154 G HA3 0.240 4.199 3.960 -0.002 0.000 0.294 154 G C -1.818 173.179 174.900 0.163 0.000 1.380 154 G CA -0.851 44.264 45.100 0.024 0.000 0.811 154 G HN 0.149 nan 8.290 nan 0.000 0.519 155 F N 1.246 121.161 119.950 -0.058 0.000 2.572 155 F HA 0.503 5.029 4.527 -0.002 0.000 0.370 155 F C 0.555 176.375 175.800 0.032 0.000 1.103 155 F CA 0.175 58.193 58.000 0.029 0.000 1.286 155 F CB 0.853 39.723 39.000 -0.216 0.000 1.105 155 F HN 0.565 nan 8.300 nan 0.000 0.583 156 V N 3.216 122.566 119.914 -0.940 0.000 2.925 156 V HA 0.529 4.648 4.120 -0.002 0.000 0.311 156 V C -0.709 174.759 176.094 -1.043 0.000 1.104 156 V CA -1.177 60.628 62.300 -0.825 0.000 0.954 156 V CB 1.597 33.122 31.823 -0.496 0.000 1.022 156 V HN 0.699 nan 8.190 nan 0.000 0.427 157 E N 1.555 121.402 120.200 -0.589 0.000 2.349 157 E HA 0.162 4.511 4.350 -0.002 0.000 0.262 157 E C 0.756 177.218 176.600 -0.231 0.000 1.088 157 E CA -0.339 55.876 56.400 -0.309 0.000 0.899 157 E CB 1.615 31.268 29.700 -0.079 0.000 1.044 157 E HN 0.880 nan 8.360 nan 0.000 0.420 158 Q N 1.404 121.123 119.800 -0.135 0.000 2.133 158 Q HA -0.239 4.100 4.340 -0.002 0.000 0.208 158 Q C 1.818 177.757 176.000 -0.101 0.000 0.991 158 Q CA 2.602 58.340 55.803 -0.109 0.000 0.867 158 Q CB -0.052 28.653 28.738 -0.055 0.000 0.911 158 Q HN 0.602 nan 8.270 nan 0.000 0.417 159 S N -0.357 115.297 115.700 -0.077 0.000 2.400 159 S HA -0.221 4.247 4.470 -0.002 0.000 0.232 159 S C 1.778 176.330 174.600 -0.080 0.000 1.025 159 S CA 1.429 59.592 58.200 -0.062 0.000 0.993 159 S CB -0.297 62.879 63.200 -0.039 0.000 0.808 159 S HN 0.506 nan 8.310 nan 0.000 0.478 160 Q N 0.711 120.443 119.800 -0.114 0.000 2.137 160 Q HA 0.183 4.522 4.340 -0.002 0.000 0.198 160 Q C 2.296 178.206 176.000 -0.150 0.000 0.960 160 Q CA 1.109 56.837 55.803 -0.125 0.000 0.847 160 Q CB -0.389 28.256 28.738 -0.153 0.000 0.915 160 Q HN 0.518 nan 8.270 nan 0.000 0.448 161 L N 0.469 121.570 121.223 -0.204 0.000 2.017 161 L HA -0.259 4.079 4.340 -0.002 0.000 0.208 161 L C 2.605 179.403 176.870 -0.119 0.000 1.073 161 L CA 1.271 55.985 54.840 -0.209 0.000 0.745 161 L CB -0.309 41.593 42.059 -0.262 0.000 0.894 161 L HN 0.237 nan 8.230 nan 0.000 0.432 162 Q N 0.180 119.924 119.800 -0.094 0.000 2.084 162 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 162 Q C 1.737 177.708 176.000 -0.050 0.000 0.978 162 Q CA 1.799 57.566 55.803 -0.061 0.000 0.844 162 Q CB -0.129 28.579 28.738 -0.049 0.000 0.898 162 Q HN 0.377 nan 8.270 nan 0.000 0.426 163 D N -0.264 120.104 120.400 -0.053 0.000 2.116 163 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 163 D C 1.624 177.903 176.300 -0.034 0.000 0.998 163 D CA 1.716 55.692 54.000 -0.040 0.000 0.836 163 D CB -0.463 40.313 40.800 -0.040 0.000 0.951 163 D HN 0.418 nan 8.370 nan 0.000 0.449 164 A N 0.461 123.254 122.820 -0.045 0.000 1.902 164 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 164 A C 2.561 180.133 177.584 -0.020 0.000 1.181 164 A CA 1.194 53.213 52.037 -0.029 0.000 0.623 164 A CB -0.722 18.255 19.000 -0.039 0.000 0.818 164 A HN 0.148 nan 8.150 nan 0.000 0.443 165 V N 0.727 120.622 119.914 -0.031 0.000 2.295 165 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 165 V C 2.192 178.274 176.094 -0.021 0.000 1.049 165 V CA 2.360 64.644 62.300 -0.026 0.000 1.024 165 V CB -0.812 30.992 31.823 -0.032 0.000 0.648 165 V HN 0.509 nan 8.190 nan 0.000 0.447 166 D N -0.257 120.130 120.400 -0.022 0.000 2.123 166 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 166 D C 2.393 178.687 176.300 -0.011 0.000 0.992 166 D CA 1.197 55.187 54.000 -0.016 0.000 0.833 166 D CB -0.278 40.512 40.800 -0.017 0.000 0.954 166 D HN 0.363 nan 8.370 nan 0.000 0.455 167 R N 0.487 120.981 120.500 -0.009 0.000 2.096 167 R HA -0.012 4.327 4.340 -0.002 0.000 0.235 167 R C 2.289 178.591 176.300 0.002 0.000 1.127 167 R CA 1.166 57.264 56.100 -0.002 0.000 0.968 167 R CB -0.216 30.084 30.300 -0.000 0.000 0.861 167 R HN 0.104 nan 8.270 nan 0.000 0.440 168 A N 1.160 123.982 122.820 0.002 0.000 1.902 168 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 168 A C 2.048 179.632 177.584 -0.000 0.000 1.181 168 A CA 1.247 53.287 52.037 0.006 0.000 0.623 168 A CB -0.338 18.663 19.000 0.002 0.000 0.818 168 A HN 0.224 nan 8.150 nan 0.000 0.443 169 R N -0.712 119.783 120.500 -0.007 0.000 2.075 169 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 169 R C 2.163 178.461 176.300 -0.004 0.000 1.126 169 R CA 1.563 57.658 56.100 -0.009 0.000 0.963 169 R CB -0.254 30.039 30.300 -0.012 0.000 0.858 169 R HN 0.365 nan 8.270 nan 0.000 0.435 170 K N 0.564 120.963 120.400 -0.002 0.000 2.097 170 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 170 K C 1.846 178.447 176.600 0.003 0.000 1.049 170 K CA 1.519 57.806 56.287 -0.000 0.000 0.933 170 K CB -0.088 32.412 32.500 -0.000 0.000 0.717 170 K HN 0.160 nan 8.250 nan 0.000 0.442 171 A N 0.283 123.106 122.820 0.006 0.000 2.123 171 A HA 0.296 4.615 4.320 -0.002 0.000 0.214 171 A C 1.130 178.721 177.584 0.011 0.000 1.152 171 A CA 0.637 52.680 52.037 0.010 0.000 0.728 171 A CB -0.374 18.635 19.000 0.015 0.000 0.814 171 A HN 0.301 nan 8.150 nan 0.000 0.464 172 A N 0.000 122.825 122.820 0.009 0.000 2.254 172 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 172 A CA 0.000 52.043 52.037 0.010 0.000 0.836 172 A CB 0.000 19.002 19.000 0.004 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486