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 3n07_1_D DATA FIRST_RESID 3 DATA SEQUENCE STVSTLYGEV EPSLLEIAKQ IKLLICDVDG VFSDGLIYXG NQGEELKTFH DATA SEQUENCE TRDGYGVKAL XNAGIEIAII TGRRSQIVEN RXKALGISLI YQGQDDKVQA DATA SEQUENCE YYDICQKLAI APEQTGYIGD DLIDWPVXEK VALRVCVADG HPLLAQRANY DATA SEQUENCE VTHIKGGHGA VREVCDLILQ ARNELDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.617 174.600 0.029 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.213 63.200 0.021 0.000 0.593 4 T N 0.645 115.218 114.554 0.032 0.000 2.940 4 T HA 0.843 5.193 4.350 0.000 0.000 0.288 4 T C -0.630 174.093 174.700 0.039 0.000 1.045 4 T CA -0.603 61.522 62.100 0.042 0.000 1.018 4 T CB 1.706 70.606 68.868 0.054 0.000 1.151 4 T HN 0.321 nan 8.240 nan 0.000 0.529 5 V N 1.377 121.318 119.914 0.045 0.000 2.555 5 V HA 0.508 4.628 4.120 0.000 0.000 0.302 5 V C 0.274 176.397 176.094 0.048 0.000 1.038 5 V CA -0.905 61.418 62.300 0.038 0.000 0.887 5 V CB 1.916 33.759 31.823 0.033 0.000 0.991 5 V HN 1.102 nan 8.190 nan 0.000 0.434 6 S N 2.846 118.568 115.700 0.035 0.000 2.565 6 S HA 0.498 4.968 4.470 0.000 0.000 0.276 6 S C 0.414 175.037 174.600 0.039 0.000 1.326 6 S CA -0.341 57.879 58.200 0.034 0.000 1.045 6 S CB 1.072 64.280 63.200 0.013 0.000 0.918 6 S HN 1.027 nan 8.310 nan 0.000 0.505 7 T N -0.329 114.257 114.554 0.054 0.000 2.841 7 T HA 0.511 4.862 4.350 0.000 0.000 0.276 7 T C 1.041 175.747 174.700 0.010 0.000 1.003 7 T CA -0.977 61.167 62.100 0.073 0.000 0.995 7 T CB 0.220 69.191 68.868 0.171 0.000 1.260 7 T HN 0.320 nan 8.240 nan 0.000 0.581 8 L N -0.609 120.602 121.223 -0.020 0.000 2.456 8 L HA 0.074 4.414 4.340 0.000 0.000 0.224 8 L C 1.268 177.838 176.870 -0.500 0.000 1.148 8 L CA 1.128 55.790 54.840 -0.298 0.000 0.825 8 L CB -0.462 41.318 42.059 -0.465 0.000 0.937 8 L HN 0.684 nan 8.230 nan 0.000 0.450 9 Y N -1.436 118.806 120.300 -0.097 0.000 2.426 9 Y HA 0.437 4.987 4.550 0.000 0.000 0.249 9 Y C 1.203 176.773 175.900 -0.551 0.000 1.103 9 Y CA 0.143 58.090 58.100 -0.256 0.000 1.256 9 Y CB 0.975 39.329 38.460 -0.176 0.000 1.208 9 Y HN 0.049 nan 8.280 nan 0.000 0.519 10 G N -0.400 108.308 108.800 -0.153 0.000 2.441 10 G HA2 0.173 4.133 3.960 0.000 0.000 0.222 10 G HA3 0.173 4.133 3.960 0.000 0.000 0.222 10 G C -1.678 173.268 174.900 0.077 0.000 1.254 10 G CA -0.900 44.136 45.100 -0.107 0.000 0.959 10 G HN -0.194 nan 8.290 nan 0.000 0.474 11 E N 0.030 120.329 120.200 0.166 0.000 2.248 11 E HA 0.604 4.955 4.350 0.000 0.000 0.267 11 E C -0.444 176.268 176.600 0.186 0.000 0.877 11 E CA -0.619 55.866 56.400 0.141 0.000 0.759 11 E CB 2.436 32.195 29.700 0.099 0.000 1.182 11 E HN 1.269 nan 8.360 nan 0.000 0.418 12 V N -1.142 118.864 119.914 0.154 0.000 3.102 12 V HA 0.520 4.640 4.120 0.000 0.000 0.312 12 V C -0.010 176.142 176.094 0.096 0.000 1.135 12 V CA -1.085 61.308 62.300 0.156 0.000 1.022 12 V CB 2.193 34.116 31.823 0.168 0.000 1.056 12 V HN 0.418 nan 8.190 nan 0.000 0.436 13 E N 2.540 122.792 120.200 0.088 0.000 2.384 13 E HA 0.191 4.542 4.350 0.000 0.000 0.266 13 E C -1.887 174.741 176.600 0.046 0.000 1.012 13 E CA -1.509 54.927 56.400 0.060 0.000 0.901 13 E CB 1.272 31.006 29.700 0.057 0.000 0.967 13 E HN 0.544 nan 8.360 nan 0.000 0.435 14 P HA -0.204 nan 4.420 nan 0.000 0.217 14 P C 1.439 178.752 177.300 0.022 0.000 1.148 14 P CA 1.624 64.739 63.100 0.026 0.000 0.828 14 P CB 0.152 31.865 31.700 0.022 0.000 0.783 15 S N -1.401 114.314 115.700 0.025 0.000 2.423 15 S HA -0.110 4.360 4.470 0.000 0.000 0.231 15 S C 1.869 176.482 174.600 0.021 0.000 1.014 15 S CA 0.707 58.921 58.200 0.023 0.000 0.965 15 S CB -1.467 61.748 63.200 0.026 0.000 0.785 15 S HN 0.021 nan 8.310 nan 0.000 0.495 16 L N 1.061 122.300 121.223 0.026 0.000 2.027 16 L HA 0.201 4.542 4.340 0.000 0.000 0.206 16 L C 2.439 179.299 176.870 -0.017 0.000 1.074 16 L CA 1.379 56.228 54.840 0.015 0.000 0.745 16 L CB -0.466 41.615 42.059 0.038 0.000 0.898 16 L HN 0.324 nan 8.230 nan 0.000 0.433 17 L N -0.423 120.793 121.223 -0.012 0.000 2.079 17 L HA -0.252 4.088 4.340 0.000 0.000 0.210 17 L C 2.577 179.440 176.870 -0.013 0.000 1.081 17 L CA 1.919 56.746 54.840 -0.021 0.000 0.752 17 L CB -0.488 41.568 42.059 -0.005 0.000 0.896 17 L HN 0.520 nan 8.230 nan 0.000 0.433 18 E N 0.624 120.823 120.200 -0.001 0.000 2.072 18 E HA -0.231 4.119 4.350 0.000 0.000 0.191 18 E C 2.278 178.878 176.600 0.001 0.000 0.985 18 E CA 1.092 57.494 56.400 0.002 0.000 0.801 18 E CB -0.023 29.681 29.700 0.008 0.000 0.750 18 E HN 0.491 nan 8.360 nan 0.000 0.452 19 I N 1.292 121.862 120.570 0.001 0.000 2.127 19 I HA -0.281 3.889 4.170 0.000 0.000 0.241 19 I C 2.685 178.797 176.117 -0.009 0.000 1.075 19 I CA 1.203 62.504 61.300 0.001 0.000 1.334 19 I CB -0.405 37.599 38.000 0.007 0.000 1.040 19 I HN 0.184 nan 8.210 nan 0.000 0.405 20 A N 0.489 123.292 122.820 -0.028 0.000 1.940 20 A HA -0.293 4.028 4.320 0.000 0.000 0.219 20 A C 2.377 179.948 177.584 -0.022 0.000 1.176 20 A CA 2.004 54.017 52.037 -0.041 0.000 0.631 20 A CB -0.625 18.327 19.000 -0.079 0.000 0.814 20 A HN 0.373 nan 8.150 nan 0.000 0.446 21 K N -0.358 120.034 120.400 -0.014 0.000 2.152 21 K HA -0.235 4.085 4.320 0.000 0.000 0.206 21 K C 1.579 178.178 176.600 -0.001 0.000 1.048 21 K CA 1.812 58.095 56.287 -0.006 0.000 0.933 21 K CB -0.074 32.424 32.500 -0.002 0.000 0.721 21 K HN 0.745 nan 8.250 nan 0.000 0.447 22 Q N 0.162 119.962 119.800 0.001 0.000 2.188 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.212 22 Q C -0.210 175.796 176.000 0.010 0.000 0.846 22 Q CA -0.225 55.581 55.803 0.006 0.000 0.989 22 Q CB 0.355 29.099 28.738 0.008 0.000 1.114 22 Q HN 0.034 nan 8.270 nan 0.000 0.488 23 I N 1.824 122.398 120.570 0.008 0.000 2.618 23 I HA 0.014 4.184 4.170 0.000 0.000 0.284 23 I C 0.862 176.989 176.117 0.017 0.000 1.146 23 I CA 0.408 61.717 61.300 0.015 0.000 1.425 23 I CB 0.856 38.861 38.000 0.009 0.000 1.383 23 I HN 0.336 nan 8.210 nan 0.000 0.562 24 K N 4.929 125.344 120.400 0.025 0.000 2.412 24 K HA 0.259 4.579 4.320 0.000 0.000 0.202 24 K C -0.348 176.270 176.600 0.030 0.000 1.102 24 K CA -0.057 56.243 56.287 0.023 0.000 1.027 24 K CB 0.880 33.393 32.500 0.021 0.000 0.931 24 K HN 0.406 nan 8.250 nan 0.000 0.557 25 L N 1.038 122.286 121.223 0.042 0.000 2.470 25 L HA 0.467 4.807 4.340 0.000 0.000 0.268 25 L C -1.946 174.959 176.870 0.059 0.000 0.964 25 L CA -0.901 53.971 54.840 0.053 0.000 0.839 25 L CB 1.768 43.868 42.059 0.069 0.000 1.276 25 L HN -0.127 nan 8.230 nan 0.000 0.403 26 L N 6.163 127.415 121.223 0.049 0.000 2.319 26 L HA 0.677 5.017 4.340 0.000 0.000 0.281 26 L C -1.187 175.698 176.870 0.025 0.000 1.005 26 L CA -0.061 54.800 54.840 0.034 0.000 0.828 26 L CB 1.285 43.355 42.059 0.018 0.000 1.227 26 L HN 0.595 nan 8.230 nan 0.000 0.415 27 I N 4.317 124.881 120.570 -0.010 0.000 2.412 27 I HA 0.473 4.644 4.170 0.000 0.000 0.296 27 I C -0.707 175.187 176.117 -0.371 0.000 0.987 27 I CA -0.473 60.774 61.300 -0.088 0.000 1.180 27 I CB 1.525 39.552 38.000 0.046 0.000 1.340 27 I HN 0.538 nan 8.210 nan 0.000 0.455 28 C N 3.675 122.818 119.300 -0.262 0.000 2.563 28 C HA 0.364 4.824 4.460 0.000 0.000 0.314 28 C C 0.074 174.966 174.990 -0.164 0.000 1.199 28 C CA -0.628 58.233 59.018 -0.261 0.000 1.564 28 C CB 1.519 29.352 27.740 0.156 0.000 2.173 28 C HN 0.725 nan 8.230 nan 0.000 0.485 29 D N 0.618 120.919 120.400 -0.166 0.000 2.371 29 D HA 0.344 4.984 4.640 0.000 0.000 0.242 29 D C 0.622 177.046 176.300 0.208 0.000 1.218 29 D CA -0.058 53.990 54.000 0.080 0.000 0.945 29 D CB 0.972 41.854 40.800 0.137 0.000 1.137 29 D HN 0.217 nan 8.370 nan 0.000 0.464 30 V N 0.405 120.446 119.914 0.211 0.000 2.735 30 V HA 0.079 4.199 4.120 0.000 0.000 0.234 30 V C 0.330 176.541 176.094 0.195 0.000 1.121 30 V CA 0.355 62.824 62.300 0.282 0.000 1.160 30 V CB -0.330 31.611 31.823 0.198 0.000 0.908 30 V HN 0.577 nan 8.190 nan 0.000 0.495 31 D N 1.033 121.504 120.400 0.120 0.000 2.425 31 D HA 0.333 4.974 4.640 0.000 0.000 0.247 31 D C 1.210 177.552 176.300 0.070 0.000 1.147 31 D CA 1.430 55.471 54.000 0.070 0.000 0.879 31 D CB 1.185 42.017 40.800 0.054 0.000 1.179 31 D HN 0.542 nan 8.370 nan 0.000 0.456 32 G N 1.293 110.122 108.800 0.049 0.000 2.184 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 32 G C 0.847 175.771 174.900 0.040 0.000 0.975 32 G CA 0.471 45.599 45.100 0.046 0.000 0.642 32 G HN 0.469 nan 8.290 nan 0.000 0.536 33 V N -1.219 118.726 119.914 0.051 0.000 3.097 33 V HA 0.401 4.521 4.120 0.000 0.000 0.223 33 V C 1.930 177.987 176.094 -0.062 0.000 1.199 33 V CA 1.419 63.712 62.300 -0.010 0.000 1.260 33 V CB -0.590 31.236 31.823 0.005 0.000 1.155 33 V HN 0.138 nan 8.190 nan 0.000 0.509 34 F N 1.744 121.714 119.950 0.033 0.000 2.234 34 F HA 0.085 4.612 4.527 0.000 0.000 0.296 34 F C 1.773 177.542 175.800 -0.052 0.000 1.089 34 F CA 1.033 59.076 58.000 0.071 0.000 1.343 34 F CB -0.072 39.057 39.000 0.216 0.000 1.040 34 F HN 0.231 nan 8.300 nan 0.000 0.498 35 S N -0.037 115.690 115.700 0.045 0.000 2.693 35 S HA 0.132 4.603 4.470 0.000 0.000 0.276 35 S C 0.578 175.151 174.600 -0.046 0.000 1.192 35 S CA -0.306 57.813 58.200 -0.136 0.000 0.994 35 S CB 1.210 64.291 63.200 -0.197 0.000 1.012 35 S HN 0.281 nan 8.310 nan 0.000 0.550 36 D N -0.811 119.567 120.400 -0.037 0.000 2.352 36 D HA 0.176 4.816 4.640 0.000 0.000 0.232 36 D C 1.381 177.718 176.300 0.061 0.000 1.055 36 D CA 0.636 54.663 54.000 0.045 0.000 0.891 36 D CB -0.896 39.975 40.800 0.119 0.000 0.897 36 D HN 1.199 nan 8.370 nan 0.000 0.529 37 G N -0.409 108.409 108.800 0.030 0.000 2.179 37 G HA2 -0.264 3.697 3.960 0.000 0.000 0.260 37 G HA3 -0.264 3.697 3.960 0.000 0.000 0.260 37 G C 0.062 174.960 174.900 -0.002 0.000 0.977 37 G CA 0.369 45.482 45.100 0.022 0.000 0.641 37 G HN 0.429 nan 8.290 nan 0.000 0.533 38 L N 0.181 121.398 121.223 -0.009 0.000 2.344 38 L HA 0.741 5.081 4.340 0.000 0.000 0.272 38 L C 0.257 177.087 176.870 -0.066 0.000 1.035 38 L CA -1.160 53.613 54.840 -0.113 0.000 0.807 38 L CB 1.527 43.401 42.059 -0.308 0.000 1.237 38 L HN 0.017 nan 8.230 nan 0.000 0.442 39 I N 1.540 122.040 120.570 -0.116 0.000 2.382 39 I HA 0.311 4.482 4.170 0.000 0.000 0.286 39 I C -0.485 175.587 176.117 -0.075 0.000 1.002 39 I CA -0.177 61.118 61.300 -0.008 0.000 1.135 39 I CB 0.976 38.977 38.000 0.001 0.000 1.288 39 I HN 0.275 nan 8.210 nan 0.000 0.448 43 N N -0.471 118.244 118.700 0.025 0.000 2.381 43 N HA -0.059 4.681 4.740 0.000 0.000 0.182 43 N C 1.610 177.130 175.510 0.017 0.000 1.025 43 N CA 0.823 53.884 53.050 0.019 0.000 0.888 43 N CB 0.267 38.763 38.487 0.016 0.000 0.965 43 N HN 0.425 nan 8.380 nan 0.000 0.438 44 Q N -0.754 119.058 119.800 0.018 0.000 2.319 44 Q HA 0.236 4.576 4.340 0.000 0.000 0.202 44 Q C 0.792 176.802 176.000 0.017 0.000 0.896 44 Q CA 0.115 55.927 55.803 0.016 0.000 0.942 44 Q CB 0.468 29.215 28.738 0.015 0.000 1.083 44 Q HN 0.355 nan 8.270 nan 0.000 0.510 45 G N 1.375 110.188 108.800 0.021 0.000 2.141 45 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 45 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 45 G C -0.331 174.586 174.900 0.027 0.000 0.984 45 G CA -0.029 45.084 45.100 0.022 0.000 0.660 45 G HN 0.341 nan 8.290 nan 0.000 0.525 46 E N 0.475 120.693 120.200 0.030 0.000 2.437 46 E HA 0.462 4.812 4.350 0.000 0.000 0.263 46 E C 0.416 177.045 176.600 0.049 0.000 1.030 46 E CA 0.611 57.033 56.400 0.036 0.000 0.934 46 E CB 0.712 30.434 29.700 0.038 0.000 0.943 46 E HN 0.489 nan 8.360 nan 0.000 0.444 47 E N 2.315 122.546 120.200 0.052 0.000 2.278 47 E HA 0.345 4.695 4.350 0.000 0.000 0.272 47 E C -1.471 175.172 176.600 0.072 0.000 0.890 47 E CA -0.468 55.975 56.400 0.073 0.000 0.770 47 E CB 0.826 30.563 29.700 0.062 0.000 1.212 47 E HN 0.359 nan 8.360 nan 0.000 0.415 48 L N 2.936 124.220 121.223 0.103 0.000 2.319 48 L HA 0.668 5.009 4.340 0.000 0.000 0.267 48 L C -0.296 176.625 176.870 0.085 0.000 1.011 48 L CA -0.927 53.935 54.840 0.037 0.000 0.818 48 L CB 1.987 43.977 42.059 -0.115 0.000 1.316 48 L HN 0.382 nan 8.230 nan 0.000 0.432 49 K N 0.240 120.638 120.400 -0.003 0.000 2.469 49 K HA 0.578 4.898 4.320 0.000 0.000 0.254 49 K C -1.033 175.431 176.600 -0.226 0.000 0.939 49 K CA -0.515 55.736 56.287 -0.059 0.000 0.812 49 K CB 2.356 34.800 32.500 -0.094 0.000 1.301 49 K HN 0.761 nan 8.250 nan 0.000 0.433 50 T N -0.695 113.678 114.554 -0.302 0.000 2.929 50 T HA 0.663 5.013 4.350 0.000 0.000 0.284 50 T C -0.466 173.876 174.700 -0.596 0.000 1.014 50 T CA -0.506 61.416 62.100 -0.297 0.000 1.051 50 T CB 0.527 69.307 68.868 -0.147 0.000 1.028 50 T HN 0.281 nan 8.240 nan 0.000 0.485 51 F N -0.187 119.781 119.950 0.030 0.000 2.613 51 F HA 0.484 5.011 4.527 0.000 0.000 0.314 51 F C 0.133 175.986 175.800 0.087 0.000 1.075 51 F CA -1.091 56.966 58.000 0.094 0.000 0.945 51 F CB 2.029 41.072 39.000 0.072 0.000 1.310 51 F HN 0.718 nan 8.300 nan 0.000 0.467 52 H N 0.128 119.343 119.070 0.241 0.000 2.495 52 H HA 0.228 4.785 4.556 0.000 0.000 0.348 52 H C 0.581 176.001 175.328 0.154 0.000 1.113 52 H CA 0.124 56.244 56.048 0.120 0.000 1.195 52 H CB 2.405 32.192 29.762 0.042 0.000 1.521 52 H HN 0.788 nan 8.280 nan 0.000 0.509 53 T N 1.452 115.957 114.554 -0.081 0.000 2.915 53 T HA -0.037 4.313 4.350 0.000 0.000 0.269 53 T C 1.660 176.497 174.700 0.229 0.000 1.071 53 T CA 0.676 62.814 62.100 0.064 0.000 1.132 53 T CB 0.145 68.993 68.868 -0.033 0.000 0.878 53 T HN 0.544 nan 8.240 nan 0.000 0.479 54 R N 0.883 121.648 120.500 0.442 0.000 2.193 54 R HA 0.038 4.379 4.340 0.000 0.000 0.213 54 R C 1.827 178.317 176.300 0.315 0.000 1.055 54 R CA 1.055 57.371 56.100 0.360 0.000 0.995 54 R CB -0.136 30.369 30.300 0.341 0.000 0.893 54 R HN 0.429 nan 8.270 nan 0.000 0.459 55 D N -0.037 120.556 120.400 0.323 0.000 2.123 55 D HA -0.075 4.565 4.640 0.000 0.000 0.200 55 D C 1.893 178.355 176.300 0.270 0.000 0.976 55 D CA 1.372 55.510 54.000 0.230 0.000 0.831 55 D CB -0.404 40.528 40.800 0.219 0.000 0.974 55 D HN 0.305 nan 8.370 nan 0.000 0.469 56 G N -0.118 108.852 108.800 0.284 0.000 2.446 56 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 56 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 56 G C 1.632 176.645 174.900 0.188 0.000 1.168 56 G CA 0.717 45.946 45.100 0.216 0.000 0.771 56 G HN 0.301 nan 8.290 nan 0.000 0.551 57 Y N 1.792 122.155 120.300 0.104 0.000 2.181 57 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 57 Y C 2.828 178.775 175.900 0.078 0.000 1.146 57 Y CA 1.679 59.827 58.100 0.080 0.000 1.164 57 Y CB -0.397 38.110 38.460 0.079 0.000 0.982 57 Y HN 0.147 nan 8.280 nan 0.000 0.515 58 G N -0.721 108.201 108.800 0.203 0.000 2.418 58 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 58 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 58 G C 1.698 176.615 174.900 0.029 0.000 1.158 58 G CA 1.331 46.496 45.100 0.109 0.000 0.771 58 G HN 0.352 nan 8.290 nan 0.000 0.545 59 V N 0.728 120.683 119.914 0.069 0.000 2.343 59 V HA -0.169 3.951 4.120 0.000 0.000 0.247 59 V C 2.808 178.902 176.094 -0.000 0.000 1.051 59 V CA 2.195 64.537 62.300 0.070 0.000 1.036 59 V CB -0.376 31.545 31.823 0.164 0.000 0.654 59 V HN 0.366 nan 8.190 nan 0.000 0.451 60 K N 0.198 120.567 120.400 -0.052 0.000 2.057 60 K HA -0.113 4.207 4.320 0.000 0.000 0.207 60 K C 2.308 178.818 176.600 -0.151 0.000 1.049 60 K CA 1.437 57.659 56.287 -0.109 0.000 0.931 60 K CB -0.399 32.010 32.500 -0.151 0.000 0.714 60 K HN 0.475 nan 8.250 nan 0.000 0.440 61 A N 1.480 124.165 122.820 -0.224 0.000 1.902 61 A HA -0.099 4.222 4.320 0.000 0.000 0.217 61 A C 1.264 178.801 177.584 -0.078 0.000 1.181 61 A CA 0.706 52.632 52.037 -0.185 0.000 0.623 61 A CB -0.386 18.495 19.000 -0.198 0.000 0.818 61 A HN 0.143 nan 8.150 nan 0.000 0.443 65 A N 0.612 123.419 122.820 -0.021 0.000 2.208 65 A HA 0.548 4.869 4.320 0.000 0.000 0.209 65 A C 1.472 179.053 177.584 -0.005 0.000 1.161 65 A CA 1.542 53.573 52.037 -0.011 0.000 0.782 65 A CB -0.334 18.661 19.000 -0.008 0.000 0.816 65 A HN 0.625 nan 8.150 nan 0.000 0.477 66 G N -1.284 107.512 108.800 -0.006 0.000 2.163 66 G HA2 -0.169 3.791 3.960 0.000 0.000 0.213 66 G HA3 -0.169 3.791 3.960 0.000 0.000 0.213 66 G C 0.009 174.911 174.900 0.003 0.000 0.991 66 G CA 0.024 45.123 45.100 -0.001 0.000 0.653 66 G HN 0.394 nan 8.290 nan 0.000 0.518 67 I N 1.732 122.304 120.570 0.004 0.000 2.365 67 I HA 0.346 4.516 4.170 0.000 0.000 0.291 67 I C 0.402 176.529 176.117 0.015 0.000 1.004 67 I CA -0.769 60.537 61.300 0.011 0.000 1.311 67 I CB 1.066 39.072 38.000 0.010 0.000 1.401 67 I HN -0.005 nan 8.210 nan 0.000 0.491 68 E N 6.179 126.392 120.200 0.022 0.000 2.331 68 E HA 0.379 4.730 4.350 0.000 0.000 0.272 68 E C -0.615 176.009 176.600 0.039 0.000 1.036 68 E CA -0.353 56.064 56.400 0.029 0.000 0.864 68 E CB 1.849 31.567 29.700 0.031 0.000 1.035 68 E HN 0.300 nan 8.360 nan 0.000 0.408 69 I N 1.342 121.939 120.570 0.045 0.000 2.433 69 I HA 0.487 4.657 4.170 0.000 0.000 0.292 69 I C -0.062 176.096 176.117 0.069 0.000 1.001 69 I CA -0.719 60.618 61.300 0.060 0.000 1.119 69 I CB 1.232 39.275 38.000 0.072 0.000 1.289 69 I HN 0.408 nan 8.210 nan 0.000 0.438 70 A N 7.081 129.948 122.820 0.079 0.000 2.454 70 A HA 0.882 5.202 4.320 0.000 0.000 0.302 70 A C -1.063 176.579 177.584 0.097 0.000 1.079 70 A CA -0.519 51.579 52.037 0.102 0.000 0.731 70 A CB 1.994 21.060 19.000 0.109 0.000 1.299 70 A HN 0.469 nan 8.150 nan 0.000 0.413 71 I N 1.510 122.157 120.570 0.128 0.000 2.433 71 I HA 0.471 4.641 4.170 0.000 0.000 0.292 71 I C -0.662 175.558 176.117 0.172 0.000 1.001 71 I CA -0.483 60.886 61.300 0.115 0.000 1.119 71 I CB 1.194 39.237 38.000 0.071 0.000 1.289 71 I HN 0.493 nan 8.210 nan 0.000 0.438 72 I N 4.390 125.045 120.570 0.142 0.000 2.468 72 I HA 0.324 4.494 4.170 0.000 0.000 0.285 72 I C -0.093 176.125 176.117 0.170 0.000 1.039 72 I CA -0.266 61.141 61.300 0.179 0.000 1.074 72 I CB 2.214 40.325 38.000 0.185 0.000 1.228 72 I HN 0.496 nan 8.210 nan 0.000 0.436 73 T N 2.808 117.454 114.554 0.153 0.000 2.893 73 T HA 0.499 4.849 4.350 0.000 0.000 0.291 73 T C 0.965 175.730 174.700 0.109 0.000 1.028 73 T CA -0.194 61.983 62.100 0.129 0.000 0.995 73 T CB 1.844 70.779 68.868 0.113 0.000 1.051 73 T HN 0.725 nan 8.240 nan 0.000 0.470 74 G N 2.623 111.479 108.800 0.093 0.000 2.464 74 G HA2 0.096 4.057 3.960 0.000 0.000 0.217 74 G HA3 0.096 4.057 3.960 0.000 0.000 0.217 74 G C 0.671 175.607 174.900 0.061 0.000 1.138 74 G CA 0.168 45.310 45.100 0.070 0.000 0.793 74 G HN 0.631 nan 8.290 nan 0.000 0.539 75 R N -0.412 120.126 120.500 0.063 0.000 2.528 75 R HA 0.570 4.910 4.340 0.000 0.000 0.271 75 R C -0.152 176.180 176.300 0.053 0.000 1.056 75 R CA -0.624 55.508 56.100 0.053 0.000 1.117 75 R CB 1.096 31.428 30.300 0.053 0.000 1.085 75 R HN 0.045 nan 8.270 nan 0.000 0.530 76 R N 0.623 121.149 120.500 0.043 0.000 2.387 76 R HA 0.301 4.641 4.340 0.000 0.000 0.314 76 R C -1.336 174.987 176.300 0.038 0.000 0.958 76 R CA -0.172 55.950 56.100 0.038 0.000 0.846 76 R CB 1.516 31.833 30.300 0.028 0.000 1.147 76 R HN 0.553 nan 8.270 nan 0.000 0.447 77 S N 2.538 118.263 115.700 0.041 0.000 2.677 77 S HA 0.074 4.544 4.470 0.000 0.000 0.283 77 S C 0.211 174.833 174.600 0.036 0.000 1.159 77 S CA -0.678 57.550 58.200 0.047 0.000 1.001 77 S CB 1.943 65.185 63.200 0.070 0.000 1.032 77 S HN 0.787 nan 8.310 nan 0.000 0.487 78 Q N 4.216 124.032 119.800 0.027 0.000 2.167 78 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 78 Q C 1.488 177.498 176.000 0.017 0.000 0.970 78 Q CA 1.847 57.658 55.803 0.013 0.000 0.855 78 Q CB -0.357 28.386 28.738 0.008 0.000 0.911 78 Q HN 0.923 nan 8.270 nan 0.000 0.438 79 I N -0.861 119.737 120.570 0.048 0.000 2.151 79 I HA -0.327 3.843 4.170 0.000 0.000 0.243 79 I C 1.984 178.145 176.117 0.074 0.000 1.080 79 I CA 1.179 62.528 61.300 0.080 0.000 1.339 79 I CB -0.461 37.625 38.000 0.145 0.000 1.039 79 I HN 0.056 nan 8.210 nan 0.000 0.409 80 V N 0.425 120.404 119.914 0.107 0.000 2.343 80 V HA -0.226 3.894 4.120 0.000 0.000 0.247 80 V C 2.523 178.578 176.094 -0.066 0.000 1.051 80 V CA 1.688 64.034 62.300 0.076 0.000 1.036 80 V CB -0.652 31.240 31.823 0.114 0.000 0.654 80 V HN 0.388 nan 8.190 nan 0.000 0.451 81 E N 0.463 120.636 120.200 -0.044 0.000 2.049 81 E HA -0.272 4.078 4.350 0.000 0.000 0.198 81 E C 2.190 178.729 176.600 -0.102 0.000 1.007 81 E CA 1.616 57.975 56.400 -0.070 0.000 0.809 81 E CB -0.758 28.914 29.700 -0.047 0.000 0.749 81 E HN 0.581 nan 8.360 nan 0.000 0.450 82 N N 1.498 120.143 118.700 -0.093 0.000 2.036 82 N HA -0.169 4.571 4.740 0.000 0.000 0.195 82 N C 1.168 176.568 175.510 -0.183 0.000 1.037 82 N CA 1.045 54.030 53.050 -0.110 0.000 0.855 82 N CB -0.126 38.314 38.487 -0.079 0.000 1.033 82 N HN -0.011 nan 8.380 nan 0.000 0.423 86 A N 1.707 124.452 122.820 -0.126 0.000 1.933 86 A HA -0.001 4.319 4.320 0.000 0.000 0.218 86 A C 1.992 179.519 177.584 -0.095 0.000 1.175 86 A CA 1.322 53.294 52.037 -0.108 0.000 0.628 86 A CB -0.562 18.363 19.000 -0.126 0.000 0.814 86 A HN 0.179 nan 8.150 nan 0.000 0.444 87 L N -1.490 119.662 121.223 -0.118 0.000 2.478 87 L HA 0.120 4.460 4.340 0.000 0.000 0.223 87 L C 1.698 178.532 176.870 -0.060 0.000 1.140 87 L CA 0.629 55.418 54.840 -0.085 0.000 0.842 87 L CB -0.252 41.746 42.059 -0.102 0.000 0.953 87 L HN 0.613 nan 8.230 nan 0.000 0.452 88 G N 0.616 109.378 108.800 -0.064 0.000 2.141 88 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 88 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 88 G C 0.143 175.019 174.900 -0.039 0.000 0.984 88 G CA -0.391 44.682 45.100 -0.045 0.000 0.660 88 G HN 0.249 nan 8.290 nan 0.000 0.525 89 I N 1.863 122.402 120.570 -0.051 0.000 2.395 89 I HA 0.361 4.531 4.170 0.000 0.000 0.289 89 I C 1.559 177.654 176.117 -0.036 0.000 1.023 89 I CA 0.344 61.622 61.300 -0.036 0.000 1.350 89 I CB 1.606 39.575 38.000 -0.051 0.000 1.409 89 I HN 0.227 nan 8.210 nan 0.000 0.507 90 S N 5.715 121.406 115.700 -0.014 0.000 2.524 90 S HA 0.266 4.736 4.470 0.000 0.000 0.222 90 S C 0.481 175.077 174.600 -0.008 0.000 1.040 90 S CA -0.316 57.872 58.200 -0.019 0.000 0.915 90 S CB 0.003 63.194 63.200 -0.016 0.000 0.831 90 S HN 0.481 nan 8.310 nan 0.000 0.492 91 L N 2.922 124.171 121.223 0.042 0.000 2.358 91 L HA 0.512 4.852 4.340 0.000 0.000 0.274 91 L C -1.084 175.882 176.870 0.161 0.000 1.136 91 L CA -0.142 54.773 54.840 0.125 0.000 0.970 91 L CB 0.102 42.279 42.059 0.195 0.000 1.314 91 L HN 0.247 nan 8.230 nan 0.000 0.427 92 I N 2.029 122.614 120.570 0.025 0.000 2.382 92 I HA 0.266 4.436 4.170 0.000 0.000 0.286 92 I C -0.918 175.164 176.117 -0.059 0.000 1.002 92 I CA -0.516 60.807 61.300 0.038 0.000 1.135 92 I CB 1.099 39.077 38.000 -0.036 0.000 1.288 92 I HN 0.232 nan 8.210 nan 0.000 0.448 93 Y N 5.394 125.708 120.300 0.023 0.000 2.402 93 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 93 Y C 0.173 176.094 175.900 0.035 0.000 0.960 93 Y CA -0.554 57.565 58.100 0.031 0.000 1.228 93 Y CB 1.075 39.562 38.460 0.045 0.000 1.120 93 Y HN 0.489 nan 8.280 nan 0.000 0.491 94 Q N 0.595 120.459 119.800 0.105 0.000 2.378 94 Q HA 0.548 4.888 4.340 0.000 0.000 0.276 94 Q C 0.551 176.596 176.000 0.076 0.000 1.083 94 Q CA -0.648 55.206 55.803 0.085 0.000 0.856 94 Q CB 2.168 30.933 28.738 0.046 0.000 1.383 94 Q HN 0.919 nan 8.270 nan 0.000 0.458 95 G N 1.515 110.355 108.800 0.067 0.000 2.249 95 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 95 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 95 G C -0.258 174.681 174.900 0.064 0.000 1.036 95 G CA 0.081 45.214 45.100 0.055 0.000 0.824 95 G HN 0.341 nan 8.290 nan 0.000 0.504 96 Q N 0.725 120.575 119.800 0.082 0.000 2.406 96 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 96 Q C 1.240 177.276 176.000 0.059 0.000 1.036 96 Q CA 0.198 56.053 55.803 0.086 0.000 0.904 96 Q CB 1.085 29.895 28.738 0.119 0.000 1.244 96 Q HN 0.655 nan 8.270 nan 0.000 0.478 97 D N 1.311 121.738 120.400 0.045 0.000 2.081 97 D HA -0.196 4.444 4.640 0.000 0.000 0.194 97 D C 0.345 176.655 176.300 0.017 0.000 0.986 97 D CA 0.871 54.888 54.000 0.029 0.000 0.837 97 D CB -0.252 40.563 40.800 0.026 0.000 0.985 97 D HN 0.296 nan 8.370 nan 0.000 0.448 98 D N 0.531 120.940 120.400 0.015 0.000 2.455 98 D HA 0.029 4.669 4.640 0.000 0.000 0.234 98 D C 0.902 177.189 176.300 -0.021 0.000 1.224 98 D CA -0.040 53.954 54.000 -0.009 0.000 0.999 98 D CB 0.329 41.128 40.800 -0.002 0.000 1.072 98 D HN 0.071 nan 8.370 nan 0.000 0.514 99 K N 1.450 121.831 120.400 -0.032 0.000 2.152 99 K HA -0.093 4.227 4.320 0.000 0.000 0.206 99 K C 1.710 178.250 176.600 -0.101 0.000 1.048 99 K CA 0.792 57.057 56.287 -0.037 0.000 0.933 99 K CB 0.245 32.724 32.500 -0.036 0.000 0.721 99 K HN 0.284 nan 8.250 nan 0.000 0.447 100 V N 0.990 120.796 119.914 -0.179 0.000 2.427 100 V HA -0.232 3.888 4.120 0.000 0.000 0.248 100 V C 2.367 178.200 176.094 -0.435 0.000 1.051 100 V CA 1.650 63.747 62.300 -0.338 0.000 1.048 100 V CB -0.368 31.217 31.823 -0.398 0.000 0.666 100 V HN 0.305 nan 8.190 nan 0.000 0.456 101 Q N 0.584 120.253 119.800 -0.219 0.000 2.079 101 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 101 Q C 2.180 178.145 176.000 -0.059 0.000 0.974 101 Q CA 2.035 57.791 55.803 -0.077 0.000 0.840 101 Q CB -0.632 28.121 28.738 0.026 0.000 0.898 101 Q HN 0.576 nan 8.270 nan 0.000 0.430 102 A N -0.407 122.360 122.820 -0.088 0.000 1.883 102 A HA -0.235 4.085 4.320 0.000 0.000 0.217 102 A C 2.047 179.438 177.584 -0.321 0.000 1.186 102 A CA 1.723 53.621 52.037 -0.231 0.000 0.624 102 A CB -1.254 17.640 19.000 -0.176 0.000 0.822 102 A HN 0.642 nan 8.150 nan 0.000 0.444 103 Y N -0.747 119.384 120.300 -0.281 0.000 2.165 103 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 103 Y C 2.173 178.029 175.900 -0.073 0.000 1.155 103 Y CA 1.884 59.859 58.100 -0.208 0.000 1.164 103 Y CB -0.587 37.740 38.460 -0.223 0.000 0.978 103 Y HN 0.372 nan 8.280 nan 0.000 0.513 104 Y N 1.027 121.150 120.300 -0.295 0.000 2.165 104 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 104 Y C 2.392 178.120 175.900 -0.288 0.000 1.155 104 Y CA 1.412 59.317 58.100 -0.326 0.000 1.164 104 Y CB -1.116 37.273 38.460 -0.118 0.000 0.978 104 Y HN 0.242 nan 8.280 nan 0.000 0.513 105 D N -0.175 120.199 120.400 -0.043 0.000 2.117 105 D HA -0.153 4.487 4.640 0.000 0.000 0.197 105 D C 2.396 178.641 176.300 -0.091 0.000 0.987 105 D CA 1.279 55.255 54.000 -0.041 0.000 0.829 105 D CB -0.511 40.304 40.800 0.025 0.000 0.961 105 D HN 0.302 nan 8.370 nan 0.000 0.460 106 I N 0.452 120.893 120.570 -0.216 0.000 2.127 106 I HA -0.299 3.871 4.170 0.000 0.000 0.241 106 I C 2.482 178.507 176.117 -0.154 0.000 1.075 106 I CA 0.839 62.039 61.300 -0.167 0.000 1.334 106 I CB -0.291 37.584 38.000 -0.208 0.000 1.040 106 I HN 0.057 nan 8.210 nan 0.000 0.405 107 C N 0.312 119.439 119.300 -0.290 0.000 2.432 107 C HA -0.122 4.339 4.460 0.000 0.000 0.282 107 C C 2.820 177.727 174.990 -0.139 0.000 1.388 107 C CA 0.755 59.626 59.018 -0.245 0.000 1.777 107 C CB -1.014 26.468 27.740 -0.429 0.000 1.882 107 C HN 0.562 nan 8.230 nan 0.000 0.520 108 Q N 1.503 121.231 119.800 -0.120 0.000 2.062 108 Q HA -0.146 4.194 4.340 0.000 0.000 0.196 108 Q C 2.219 178.195 176.000 -0.039 0.000 0.967 108 Q CA 1.486 57.246 55.803 -0.071 0.000 0.832 108 Q CB -0.416 28.285 28.738 -0.061 0.000 0.899 108 Q HN 0.639 nan 8.270 nan 0.000 0.442 109 K N 0.146 120.532 120.400 -0.024 0.000 2.034 109 K HA -0.128 4.192 4.320 0.000 0.000 0.214 109 K C 2.172 178.773 176.600 0.001 0.000 1.051 109 K CA 1.723 58.014 56.287 0.005 0.000 0.931 109 K CB -0.114 32.410 32.500 0.040 0.000 0.715 109 K HN 0.276 nan 8.250 nan 0.000 0.446 110 L N -0.320 120.898 121.223 -0.008 0.000 2.529 110 L HA 0.195 4.535 4.340 0.000 0.000 0.223 110 L C 0.629 177.493 176.870 -0.010 0.000 1.113 110 L CA 0.231 55.069 54.840 -0.003 0.000 0.861 110 L CB 0.039 42.099 42.059 0.003 0.000 1.012 110 L HN 0.272 nan 8.230 nan 0.000 0.461 111 A N 1.219 124.026 122.820 -0.022 0.000 2.610 111 A HA -0.212 4.108 4.320 0.000 0.000 0.299 111 A C 0.014 177.589 177.584 -0.014 0.000 1.487 111 A CA 0.702 52.726 52.037 -0.022 0.000 0.743 111 A CB -2.381 16.610 19.000 -0.015 0.000 1.070 111 A HN 0.387 nan 8.150 nan 0.000 0.439 112 I N -0.126 120.435 120.570 -0.015 0.000 2.406 112 I HA 0.583 4.753 4.170 0.000 0.000 0.290 112 I C 0.746 176.869 176.117 0.010 0.000 0.999 112 I CA -0.199 61.103 61.300 0.004 0.000 1.124 112 I CB 1.958 39.968 38.000 0.017 0.000 1.289 112 I HN 0.584 nan 8.210 nan 0.000 0.441 113 A N 8.375 131.209 122.820 0.024 0.000 2.351 113 A HA 0.467 4.787 4.320 0.000 0.000 0.257 113 A C -1.565 176.071 177.584 0.085 0.000 1.087 113 A CA -1.236 50.825 52.037 0.040 0.000 0.798 113 A CB -0.126 18.892 19.000 0.029 0.000 1.033 113 A HN 0.583 nan 8.150 nan 0.000 0.488 114 P HA -0.174 nan 4.420 nan 0.000 0.218 114 P C 0.634 177.990 177.300 0.093 0.000 1.146 114 P CA 1.424 64.630 63.100 0.178 0.000 0.813 114 P CB 0.176 31.985 31.700 0.181 0.000 0.778 115 E N -0.440 119.798 120.200 0.063 0.000 2.268 115 E HA -0.154 4.196 4.350 0.000 0.000 0.195 115 E C 1.358 177.982 176.600 0.040 0.000 0.995 115 E CA 0.984 57.409 56.400 0.041 0.000 0.836 115 E CB -0.511 29.207 29.700 0.031 0.000 0.763 115 E HN 0.299 nan 8.360 nan 0.000 0.491 116 Q N -0.458 119.371 119.800 0.048 0.000 2.189 116 Q HA 0.216 4.556 4.340 0.000 0.000 0.221 116 Q C -0.826 175.208 176.000 0.056 0.000 0.848 116 Q CA 0.158 55.986 55.803 0.042 0.000 1.007 116 Q CB 1.341 30.099 28.738 0.034 0.000 1.116 116 Q HN -0.043 nan 8.270 nan 0.000 0.481 117 T N -0.557 114.042 114.554 0.075 0.000 2.863 117 T HA 0.790 5.141 4.350 0.000 0.000 0.285 117 T C -0.060 174.687 174.700 0.079 0.000 1.009 117 T CA -0.669 61.491 62.100 0.100 0.000 0.989 117 T CB 1.779 70.757 68.868 0.184 0.000 1.004 117 T HN 0.244 nan 8.240 nan 0.000 0.455 118 G N 0.585 109.434 108.800 0.082 0.000 2.569 118 G HA2 0.673 4.633 3.960 0.000 0.000 0.300 118 G HA3 0.673 4.633 3.960 0.000 0.000 0.300 118 G C -2.236 172.743 174.900 0.132 0.000 1.269 118 G CA -0.589 44.561 45.100 0.084 0.000 0.959 118 G HN 0.591 nan 8.290 nan 0.000 0.478 119 Y N 0.119 120.418 120.300 -0.002 0.000 2.470 119 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 119 Y C -0.961 174.954 175.900 0.025 0.000 1.021 119 Y CA -1.225 56.876 58.100 0.001 0.000 1.025 119 Y CB 1.800 40.227 38.460 -0.057 0.000 1.266 119 Y HN 0.470 nan 8.280 nan 0.000 0.448 120 I N 5.805 126.272 120.570 -0.171 0.000 2.382 120 I HA 0.722 4.892 4.170 0.000 0.000 0.286 120 I C 0.260 176.394 176.117 0.029 0.000 1.002 120 I CA -0.556 60.737 61.300 -0.011 0.000 1.135 120 I CB 1.470 39.411 38.000 -0.098 0.000 1.288 120 I HN 0.772 nan 8.210 nan 0.000 0.448 121 G N 3.506 112.454 108.800 0.246 0.000 2.818 121 G HA2 0.501 4.461 3.960 0.000 0.000 0.286 121 G HA3 0.501 4.461 3.960 0.000 0.000 0.286 121 G C -0.466 174.531 174.900 0.163 0.000 1.364 121 G CA -0.325 44.952 45.100 0.296 0.000 0.938 121 G HN 0.649 nan 8.290 nan 0.000 0.490 122 D N -1.719 118.768 120.400 0.145 0.000 2.490 122 D HA 0.144 4.784 4.640 0.000 0.000 0.246 122 D C -0.587 175.779 176.300 0.110 0.000 1.196 122 D CA 0.108 54.170 54.000 0.103 0.000 0.812 122 D CB 1.104 41.951 40.800 0.078 0.000 1.191 122 D HN 0.245 nan 8.370 nan 0.000 0.531 123 D N -0.261 120.203 120.400 0.106 0.000 2.610 123 D HA 0.335 4.975 4.640 0.000 0.000 0.271 123 D C 1.421 177.744 176.300 0.038 0.000 1.174 123 D CA -0.677 53.358 54.000 0.058 0.000 0.949 123 D CB 1.861 42.672 40.800 0.018 0.000 1.430 123 D HN -0.167 nan 8.370 nan 0.000 0.467 124 L N 0.824 122.016 121.223 -0.051 0.000 2.127 124 L HA -0.162 4.178 4.340 0.000 0.000 0.211 124 L C 2.016 178.914 176.870 0.045 0.000 1.089 124 L CA 1.066 55.895 54.840 -0.019 0.000 0.757 124 L CB -0.560 41.436 42.059 -0.105 0.000 0.899 124 L HN 0.506 nan 8.230 nan 0.000 0.434 125 I N -2.156 118.427 120.570 0.021 0.000 2.700 125 I HA -0.200 3.970 4.170 0.000 0.000 0.261 125 I C 1.607 177.738 176.117 0.023 0.000 1.219 125 I CA 1.273 62.588 61.300 0.025 0.000 1.463 125 I CB -0.675 37.339 38.000 0.024 0.000 1.092 125 I HN 0.133 nan 8.210 nan 0.000 0.452 126 D N 0.044 120.476 120.400 0.052 0.000 2.323 126 D HA -0.144 4.497 4.640 0.000 0.000 0.209 126 D C 1.717 177.943 176.300 -0.124 0.000 0.973 126 D CA 0.599 54.589 54.000 -0.016 0.000 0.874 126 D CB -0.223 40.669 40.800 0.152 0.000 0.930 126 D HN 0.642 nan 8.370 nan 0.000 0.521 127 W N 1.997 123.189 121.300 -0.181 0.000 2.388 127 W HA -0.090 4.570 4.660 0.000 0.000 0.294 127 W C -1.217 175.166 176.519 -0.226 0.000 1.212 127 W CA 0.648 57.882 57.345 -0.185 0.000 1.271 127 W CB -0.718 28.676 29.460 -0.110 0.000 1.126 127 W HN 0.015 nan 8.180 nan 0.000 0.535 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.926 177.899 177.300 -0.545 0.000 1.150 128 P CA 1.379 64.235 63.100 -0.406 0.000 0.837 128 P CB -0.119 31.451 31.700 -0.216 0.000 0.786 132 K N 1.436 121.523 120.400 -0.521 0.000 2.365 132 K HA 0.139 4.459 4.320 0.000 0.000 0.197 132 K C 1.209 177.666 176.600 -0.238 0.000 1.042 132 K CA 1.052 57.134 56.287 -0.341 0.000 0.987 132 K CB 1.186 33.429 32.500 -0.428 0.000 0.779 132 K HN 0.205 nan 8.250 nan 0.000 0.484 133 V N -3.397 116.354 119.914 -0.271 0.000 3.093 133 V HA 0.569 4.689 4.120 0.000 0.000 0.320 133 V C 0.947 177.008 176.094 -0.055 0.000 1.093 133 V CA -0.399 61.827 62.300 -0.123 0.000 1.016 133 V CB 1.605 33.365 31.823 -0.105 0.000 1.096 133 V HN -0.030 nan 8.190 nan 0.000 0.452 134 A N 1.437 124.256 122.820 -0.001 0.000 1.903 134 A HA 0.348 4.668 4.320 0.000 0.000 0.213 134 A C 1.007 178.609 177.584 0.030 0.000 1.185 134 A CA 1.097 53.144 52.037 0.016 0.000 0.628 134 A CB -0.372 18.642 19.000 0.024 0.000 0.830 134 A HN 1.059 nan 8.150 nan 0.000 0.446 135 L N 1.053 122.299 121.223 0.039 0.000 2.294 135 L HA 0.465 4.805 4.340 0.000 0.000 0.283 135 L C -0.573 176.353 176.870 0.093 0.000 1.015 135 L CA -0.352 54.522 54.840 0.057 0.000 0.831 135 L CB 0.910 42.987 42.059 0.031 0.000 1.217 135 L HN 0.198 nan 8.230 nan 0.000 0.420 136 R N 4.993 125.567 120.500 0.124 0.000 2.287 136 R HA 0.556 4.896 4.340 0.000 0.000 0.316 136 R C -1.247 175.176 176.300 0.206 0.000 1.050 136 R CA -0.681 55.519 56.100 0.166 0.000 0.983 136 R CB 1.414 31.821 30.300 0.179 0.000 1.140 136 R HN 0.400 nan 8.270 nan 0.000 0.528 137 V N 2.706 122.749 119.914 0.214 0.000 2.435 137 V HA 0.289 4.409 4.120 0.000 0.000 0.290 137 V C -0.014 176.176 176.094 0.160 0.000 1.030 137 V CA -0.876 61.545 62.300 0.201 0.000 0.881 137 V CB 1.731 33.675 31.823 0.202 0.000 0.983 137 V HN 0.802 nan 8.190 nan 0.000 0.445 138 C N 6.083 125.435 119.300 0.086 0.000 2.382 138 C HA 0.772 5.232 4.460 0.000 0.000 0.327 138 C C 0.372 175.350 174.990 -0.021 0.000 1.250 138 C CA -0.532 58.514 59.018 0.046 0.000 1.707 138 C CB 0.737 28.486 27.740 0.017 0.000 2.272 138 C HN 0.931 nan 8.230 nan 0.000 0.506 139 V N 5.111 125.018 119.914 -0.013 0.000 3.096 139 V HA 0.498 4.618 4.120 0.000 0.000 0.306 139 V C 1.343 177.390 176.094 -0.078 0.000 1.088 139 V CA 0.658 62.928 62.300 -0.050 0.000 1.129 139 V CB 0.008 31.813 31.823 -0.030 0.000 1.014 139 V HN 1.249 nan 8.190 nan 0.000 0.486 140 A N 2.347 125.107 122.820 -0.100 0.000 1.917 140 A HA -0.187 4.133 4.320 0.000 0.000 0.219 140 A C 1.483 179.014 177.584 -0.088 0.000 1.182 140 A CA 2.078 54.044 52.037 -0.119 0.000 0.633 140 A CB -0.900 18.039 19.000 -0.101 0.000 0.819 140 A HN 1.210 nan 8.150 nan 0.000 0.448 141 D N -0.878 119.490 120.400 -0.053 0.000 2.491 141 D HA 0.329 4.969 4.640 0.000 0.000 0.228 141 D C 0.714 177.000 176.300 -0.024 0.000 1.183 141 D CA 0.309 54.284 54.000 -0.041 0.000 0.827 141 D CB -0.883 39.904 40.800 -0.023 0.000 0.989 141 D HN 0.304 nan 8.370 nan 0.000 0.494 142 G N -0.359 108.428 108.800 -0.022 0.000 2.651 142 G HA2 0.008 3.969 3.960 0.000 0.000 0.260 142 G HA3 0.008 3.969 3.960 0.000 0.000 0.260 142 G C -0.143 174.764 174.900 0.012 0.000 1.216 142 G CA -0.505 44.604 45.100 0.016 0.000 0.913 142 G HN 0.381 nan 8.290 nan 0.000 0.535 143 H N 1.227 120.283 119.070 -0.023 0.000 3.001 143 H HA 0.015 4.571 4.556 0.000 0.000 0.334 143 H C -1.149 174.146 175.328 -0.056 0.000 1.034 143 H CA -0.890 55.137 56.048 -0.035 0.000 1.420 143 H CB 1.691 31.436 29.762 -0.028 0.000 1.405 143 H HN 0.115 nan 8.280 nan 0.000 0.593 144 P HA -0.143 nan 4.420 nan 0.000 0.220 144 P C 1.971 179.182 177.300 -0.148 0.000 1.148 144 P CA 0.638 63.565 63.100 -0.289 0.000 0.803 144 P CB 0.387 31.894 31.700 -0.321 0.000 0.782 145 L N -1.278 119.944 121.223 -0.002 0.000 2.093 145 L HA -0.143 4.197 4.340 0.000 0.000 0.208 145 L C 2.461 179.283 176.870 -0.080 0.000 1.085 145 L CA 1.039 55.896 54.840 0.029 0.000 0.755 145 L CB -0.663 41.471 42.059 0.125 0.000 0.904 145 L HN -0.023 nan 8.230 nan 0.000 0.435 146 L N -0.214 121.012 121.223 0.006 0.000 2.056 146 L HA -0.116 4.224 4.340 0.000 0.000 0.207 146 L C 2.638 179.451 176.870 -0.095 0.000 1.078 146 L CA 1.868 56.663 54.840 -0.075 0.000 0.749 146 L CB -0.597 41.488 42.059 0.043 0.000 0.901 146 L HN 0.162 nan 8.230 nan 0.000 0.433 147 A N -0.435 122.343 122.820 -0.069 0.000 1.940 147 A HA -0.289 4.031 4.320 0.000 0.000 0.219 147 A C 2.119 179.636 177.584 -0.112 0.000 1.176 147 A CA 1.893 53.877 52.037 -0.089 0.000 0.631 147 A CB -0.724 18.214 19.000 -0.103 0.000 0.814 147 A HN 0.757 nan 8.150 nan 0.000 0.446 148 Q N -1.241 118.477 119.800 -0.136 0.000 2.435 148 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 148 Q C 1.663 177.561 176.000 -0.171 0.000 0.956 148 Q CA 0.980 56.700 55.803 -0.138 0.000 0.917 148 Q CB -0.113 28.546 28.738 -0.130 0.000 0.997 148 Q HN 0.641 nan 8.270 nan 0.000 0.497 149 R N 0.365 120.707 120.500 -0.262 0.000 2.290 149 R HA 0.308 4.648 4.340 0.000 0.000 0.197 149 R C 0.366 176.601 176.300 -0.110 0.000 0.913 149 R CA 0.301 56.171 56.100 -0.383 0.000 1.040 149 R CB 0.543 30.191 30.300 -1.087 0.000 0.992 149 R HN 0.193 nan 8.270 nan 0.000 0.500 150 A N 2.091 124.897 122.820 -0.023 0.000 2.371 150 A HA 0.054 4.374 4.320 0.000 0.000 0.257 150 A C 0.553 178.193 177.584 0.094 0.000 1.089 150 A CA -0.394 51.705 52.037 0.104 0.000 0.794 150 A CB 0.244 19.283 19.000 0.065 0.000 1.029 150 A HN 0.369 nan 8.150 nan 0.000 0.488 151 N N -0.379 118.407 118.700 0.143 0.000 2.336 151 N HA 0.047 4.787 4.740 0.000 0.000 0.189 151 N C -0.625 175.002 175.510 0.195 0.000 1.113 151 N CA 0.355 53.486 53.050 0.134 0.000 0.858 151 N CB 0.020 38.581 38.487 0.124 0.000 0.970 151 N HN 0.577 nan 8.380 nan 0.000 0.471 152 Y N -0.025 120.293 120.300 0.031 0.000 2.401 152 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 152 Y C -1.745 174.150 175.900 -0.009 0.000 1.071 152 Y CA -1.170 56.936 58.100 0.011 0.000 1.049 152 Y CB 1.699 40.169 38.460 0.018 0.000 1.239 152 Y HN -0.194 nan 8.280 nan 0.000 0.437 153 V N 5.793 125.374 119.914 -0.556 0.000 2.384 153 V HA 0.360 4.480 4.120 0.000 0.000 0.287 153 V C 0.098 175.698 176.094 -0.823 0.000 1.020 153 V CA -0.477 61.528 62.300 -0.491 0.000 0.850 153 V CB 1.657 33.278 31.823 -0.337 0.000 0.987 153 V HN 0.885 nan 8.190 nan 0.000 0.436 154 T N 0.710 114.942 114.554 -0.536 0.000 2.860 154 T HA 0.169 4.519 4.350 0.000 0.000 0.299 154 T C 0.941 175.435 174.700 -0.343 0.000 1.045 154 T CA 0.177 62.029 62.100 -0.413 0.000 1.071 154 T CB 0.722 69.504 68.868 -0.144 0.000 0.985 154 T HN 0.654 nan 8.240 nan 0.000 0.537 155 H N 0.414 119.361 119.070 -0.205 0.000 2.415 155 H HA 0.296 4.852 4.556 0.000 0.000 0.297 155 H C 0.741 176.033 175.328 -0.061 0.000 1.048 155 H CA 0.523 56.516 56.048 -0.092 0.000 1.365 155 H CB 0.115 29.890 29.762 0.021 0.000 1.421 155 H HN 0.419 nan 8.280 nan 0.000 0.533 156 I N 2.168 122.762 120.570 0.040 0.000 2.474 156 I HA 0.032 4.202 4.170 0.000 0.000 0.287 156 I C 0.485 176.593 176.117 -0.016 0.000 1.048 156 I CA -0.376 60.933 61.300 0.015 0.000 1.383 156 I CB 0.800 38.791 38.000 -0.014 0.000 1.412 156 I HN 0.168 nan 8.210 nan 0.000 0.531 157 K N 3.236 123.641 120.400 0.009 0.000 2.319 157 K HA 0.232 4.552 4.320 0.000 0.000 0.265 157 K C 0.663 177.294 176.600 0.053 0.000 1.000 157 K CA -0.287 56.014 56.287 0.023 0.000 0.943 157 K CB 0.352 32.869 32.500 0.028 0.000 0.950 157 K HN 0.848 nan 8.250 nan 0.000 0.485 158 G N 0.120 108.944 108.800 0.039 0.000 2.224 158 G HA2 0.234 4.195 3.960 0.000 0.000 0.239 158 G HA3 0.234 4.195 3.960 0.000 0.000 0.239 158 G C 0.925 175.860 174.900 0.058 0.000 1.240 158 G CA 0.297 45.413 45.100 0.027 0.000 0.896 158 G HN 0.809 nan 8.290 nan 0.000 0.496 159 G N 1.789 110.572 108.800 -0.028 0.000 2.184 159 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 159 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 159 G C 0.634 175.336 174.900 -0.330 0.000 0.975 159 G CA 0.689 45.720 45.100 -0.115 0.000 0.642 159 G HN 0.928 nan 8.290 nan 0.000 0.536 160 H N -0.869 118.145 119.070 -0.093 0.000 2.767 160 H HA 0.396 4.953 4.556 0.000 0.000 0.260 160 H C 1.709 176.713 175.328 -0.540 0.000 1.172 160 H CA 0.560 56.449 56.048 -0.264 0.000 1.048 160 H CB 0.841 30.556 29.762 -0.078 0.000 1.697 160 H HN 1.241 nan 8.280 nan 0.000 0.606 161 G N 0.493 109.085 108.800 -0.346 0.000 2.198 161 G HA2 -0.234 3.726 3.960 0.000 0.000 0.156 161 G HA3 -0.234 3.726 3.960 0.000 0.000 0.156 161 G C 1.337 176.154 174.900 -0.139 0.000 1.012 161 G CA 0.221 45.185 45.100 -0.227 0.000 0.692 161 G HN 0.430 nan 8.290 nan 0.000 0.492 162 A N 0.112 122.851 122.820 -0.134 0.000 1.902 162 A HA 0.260 4.580 4.320 0.000 0.000 0.217 162 A C 2.550 180.036 177.584 -0.162 0.000 1.181 162 A CA 2.630 54.586 52.037 -0.135 0.000 0.623 162 A CB -0.492 18.446 19.000 -0.104 0.000 0.818 162 A HN 1.044 nan 8.150 nan 0.000 0.443 163 V N 0.167 119.944 119.914 -0.228 0.000 2.295 163 V HA -0.247 3.873 4.120 0.000 0.000 0.246 163 V C 2.680 178.686 176.094 -0.147 0.000 1.049 163 V CA 2.372 64.501 62.300 -0.285 0.000 1.024 163 V CB -0.822 30.634 31.823 -0.611 0.000 0.648 163 V HN 0.670 nan 8.190 nan 0.000 0.447 164 R N 0.918 121.367 120.500 -0.086 0.000 2.091 164 R HA -0.224 4.117 4.340 0.000 0.000 0.238 164 R C 2.209 178.502 176.300 -0.012 0.000 1.136 164 R CA 2.282 58.388 56.100 0.011 0.000 0.959 164 R CB -0.719 29.633 30.300 0.086 0.000 0.856 164 R HN 0.677 nan 8.270 nan 0.000 0.437 165 E N -0.648 119.465 120.200 -0.146 0.000 2.085 165 E HA -0.148 4.202 4.350 0.000 0.000 0.194 165 E C 1.636 178.137 176.600 -0.166 0.000 0.994 165 E CA 1.643 57.813 56.400 -0.383 0.000 0.801 165 E CB 0.067 29.359 29.700 -0.679 0.000 0.743 165 E HN 0.256 nan 8.360 nan 0.000 0.453 166 V N 0.414 120.272 119.914 -0.094 0.000 2.379 166 V HA -0.280 3.840 4.120 0.000 0.000 0.245 166 V C 2.544 178.601 176.094 -0.063 0.000 1.044 166 V CA 1.458 63.710 62.300 -0.080 0.000 1.036 166 V CB -0.440 31.354 31.823 -0.049 0.000 0.664 166 V HN 0.535 nan 8.190 nan 0.000 0.453 167 C N 0.344 119.624 119.300 -0.033 0.000 2.413 167 C HA -0.188 4.272 4.460 0.000 0.000 0.276 167 C C 2.519 177.523 174.990 0.023 0.000 1.248 167 C CA 1.086 60.104 59.018 0.000 0.000 1.742 167 C CB -1.049 26.706 27.740 0.025 0.000 2.017 167 C HN 0.591 nan 8.230 nan 0.000 0.481 168 D N 0.331 120.766 120.400 0.058 0.000 2.144 168 D HA -0.080 4.560 4.640 0.000 0.000 0.200 168 D C 1.917 178.258 176.300 0.068 0.000 0.978 168 D CA 0.693 54.760 54.000 0.112 0.000 0.833 168 D CB -0.523 40.438 40.800 0.269 0.000 0.961 168 D HN 0.355 nan 8.370 nan 0.000 0.470 169 L N 0.763 121.986 121.223 0.001 0.000 2.012 169 L HA -0.130 4.210 4.340 0.000 0.000 0.210 169 L C 2.116 178.952 176.870 -0.058 0.000 1.073 169 L CA 1.411 56.208 54.840 -0.072 0.000 0.748 169 L CB -0.361 41.542 42.059 -0.261 0.000 0.891 169 L HN -0.021 nan 8.230 nan 0.000 0.431 170 I N -1.223 119.317 120.570 -0.051 0.000 2.202 170 I HA -0.311 3.859 4.170 0.000 0.000 0.242 170 I C 2.341 178.453 176.117 -0.008 0.000 1.091 170 I CA 1.302 62.584 61.300 -0.031 0.000 1.368 170 I CB -0.340 37.645 38.000 -0.025 0.000 1.058 170 I HN 0.238 nan 8.210 nan 0.000 0.410 171 L N 0.165 121.392 121.223 0.007 0.000 2.046 171 L HA -0.246 4.094 4.340 0.000 0.000 0.208 171 L C 2.720 179.602 176.870 0.020 0.000 1.077 171 L CA 1.408 56.259 54.840 0.018 0.000 0.747 171 L CB -0.674 41.405 42.059 0.033 0.000 0.896 171 L HN 0.377 nan 8.230 nan 0.000 0.432 172 Q N 0.445 120.260 119.800 0.025 0.000 2.050 172 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 172 Q C 2.286 178.293 176.000 0.011 0.000 0.980 172 Q CA 1.848 57.665 55.803 0.023 0.000 0.840 172 Q CB -0.120 28.638 28.738 0.032 0.000 0.898 172 Q HN 0.499 nan 8.270 nan 0.000 0.424 173 A N 0.950 123.770 122.820 0.001 0.000 2.024 173 A HA -0.167 4.153 4.320 0.000 0.000 0.220 173 A C 1.845 179.430 177.584 0.001 0.000 1.164 173 A CA 1.470 53.506 52.037 -0.003 0.000 0.643 173 A CB -0.342 18.650 19.000 -0.014 0.000 0.806 173 A HN 0.386 nan 8.150 nan 0.000 0.451 174 R N -1.397 119.105 120.500 0.003 0.000 2.359 174 R HA 0.073 4.413 4.340 0.000 0.000 0.231 174 R C 0.343 176.648 176.300 0.008 0.000 0.913 174 R CA 0.311 56.414 56.100 0.005 0.000 1.075 174 R CB -0.070 30.233 30.300 0.005 0.000 1.087 174 R HN 0.515 nan 8.270 nan 0.000 0.515 175 N N 2.071 120.777 118.700 0.010 0.000 2.725 175 N HA -0.208 4.532 4.740 0.000 0.000 0.251 175 N C -0.969 174.550 175.510 0.015 0.000 1.031 175 N CA 0.874 53.931 53.050 0.012 0.000 0.720 175 N CB -0.827 37.666 38.487 0.010 0.000 0.930 175 N HN 0.467 nan 8.380 nan 0.000 0.543 176 E N -0.324 119.886 120.200 0.018 0.000 3.191 176 E HA 0.185 4.535 4.350 0.000 0.000 0.192 176 E C 1.022 177.641 176.600 0.032 0.000 0.972 176 E CA -0.274 56.139 56.400 0.020 0.000 1.266 176 E CB 0.176 29.884 29.700 0.013 0.000 1.076 176 E HN 0.362 nan 8.360 nan 0.000 0.462 177 L N 0.456 121.702 121.223 0.038 0.000 2.131 177 L HA -0.094 4.246 4.340 0.000 0.000 0.210 177 L C 0.780 177.696 176.870 0.078 0.000 1.092 177 L CA 1.258 56.132 54.840 0.056 0.000 0.759 177 L CB 0.327 42.416 42.059 0.049 0.000 0.903 177 L HN 0.129 nan 8.230 nan 0.000 0.435 178 D N -0.826 119.613 120.400 0.065 0.000 2.656 178 D HA 0.252 4.892 4.640 0.000 0.000 0.303 178 D C -0.446 175.893 176.300 0.064 0.000 1.199 178 D CA -0.080 53.970 54.000 0.083 0.000 0.797 178 D CB 0.483 41.323 40.800 0.066 0.000 1.170 178 D HN -0.247 nan 8.370 nan 0.000 0.509 179 V N 0.000 119.947 119.914 0.055 0.000 2.409 179 V HA 0.000 4.120 4.120 0.000 0.000 0.244 179 V CA 0.000 62.322 62.300 0.037 0.000 1.235 179 V CB 0.000 31.834 31.823 0.019 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556