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 2x9u_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.067 176.300 -0.388 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 0.263 120.177 120.400 -0.810 0.000 2.600 2 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 2 K C 0.346 176.455 176.600 -0.819 0.000 0.971 2 K CA 1.129 56.426 56.287 -1.650 0.000 1.053 2 K CB 0.496 32.373 32.500 -1.039 0.000 0.856 2 K HN 0.459 nan 8.250 nan 0.000 0.495 3 G N 1.632 109.988 108.800 -0.740 0.000 2.827 3 G HA2 0.732 4.692 3.960 -0.000 0.000 0.296 3 G HA3 0.732 4.692 3.960 -0.000 0.000 0.296 3 G C -1.492 173.436 174.900 0.045 0.000 1.362 3 G CA -0.959 44.076 45.100 -0.109 0.000 0.809 3 G HN 0.797 nan 8.290 nan 0.000 0.522 4 I N -0.701 119.963 120.570 0.157 0.000 2.639 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 4 I C -1.246 174.985 176.117 0.191 0.000 1.762 4 I CA -0.827 60.587 61.300 0.191 0.000 0.993 4 I CB 1.172 39.286 38.000 0.190 0.000 1.518 4 I HN 0.538 nan 8.210 nan 0.000 0.517 5 L N 5.911 127.266 121.223 0.220 0.000 2.479 5 L HA 0.904 5.243 4.340 -0.000 0.000 0.248 5 L C 0.797 177.745 176.870 0.129 0.000 1.205 5 L CA 0.006 54.921 54.840 0.125 0.000 0.817 5 L CB 0.696 42.851 42.059 0.161 0.000 1.162 5 L HN 0.812 nan 8.230 nan 0.000 0.486 6 G N -0.720 107.870 108.800 -0.350 0.000 2.340 6 G HA2 0.465 4.425 3.960 -0.000 0.000 0.299 6 G HA3 0.465 4.425 3.960 -0.000 0.000 0.299 6 G C -1.777 172.846 174.900 -0.463 0.000 1.291 6 G CA 0.055 44.966 45.100 -0.315 0.000 0.841 6 G HN 0.739 nan 8.290 nan 0.000 0.500 7 V N -1.911 117.886 119.914 -0.195 0.000 3.007 7 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 7 V C -0.455 175.603 176.094 -0.060 0.000 1.120 7 V CA -1.053 61.156 62.300 -0.152 0.000 0.980 7 V CB 1.938 33.695 31.823 -0.110 0.000 1.033 7 V HN 0.995 nan 8.190 nan 0.000 0.429 8 K N 2.146 122.510 120.400 -0.061 0.000 2.297 8 K HA 0.507 4.827 4.320 -0.000 0.000 0.286 8 K C 0.632 177.217 176.600 -0.024 0.000 1.053 8 K CA 0.198 56.460 56.287 -0.041 0.000 0.940 8 K CB 1.695 34.165 32.500 -0.049 0.000 1.019 8 K HN 1.064 nan 8.250 nan 0.000 0.475 9 V N 1.036 120.942 119.914 -0.013 0.000 3.085 9 V HA 0.467 4.587 4.120 -0.000 0.000 0.245 9 V C 0.605 176.692 176.094 -0.011 0.000 1.114 9 V CA 1.015 63.312 62.300 -0.005 0.000 1.108 9 V CB -0.260 31.567 31.823 0.007 0.000 0.798 9 V HN 0.959 nan 8.190 nan 0.000 0.471 10 G N 0.544 109.333 108.800 -0.018 0.000 2.368 10 G HA2 0.353 4.313 3.960 -0.000 0.000 0.302 10 G HA3 0.353 4.313 3.960 -0.000 0.000 0.302 10 G C -1.089 173.795 174.900 -0.025 0.000 1.329 10 G CA -0.402 44.685 45.100 -0.021 0.000 0.935 10 G HN 0.988 nan 8.290 nan 0.000 0.590 11 M N -1.107 118.476 119.600 -0.028 0.000 2.755 11 M HA 0.962 5.442 4.480 -0.000 0.000 0.298 11 M C 0.057 176.334 176.300 -0.038 0.000 1.251 11 M CA -0.404 54.875 55.300 -0.036 0.000 0.817 11 M CB 2.119 34.694 32.600 -0.041 0.000 1.760 11 M HN 1.398 nan 8.290 nan 0.000 0.473 12 T N -1.472 113.051 114.554 -0.051 0.000 2.663 12 T HA 0.638 4.987 4.350 -0.000 0.000 0.302 12 T C -1.261 173.382 174.700 -0.095 0.000 1.523 12 T CA -1.250 60.812 62.100 -0.063 0.000 1.011 12 T CB 1.478 70.312 68.868 -0.057 0.000 1.841 12 T HN 1.103 nan 8.240 nan 0.000 0.462 13 R N -0.083 120.334 120.500 -0.140 0.000 2.836 13 R HA 0.916 5.256 4.340 -0.000 0.000 0.269 13 R C -0.974 175.142 176.300 -0.308 0.000 1.010 13 R CA -1.227 54.743 56.100 -0.216 0.000 0.930 13 R CB 1.644 31.792 30.300 -0.254 0.000 1.218 13 R HN 0.948 nan 8.270 nan 0.000 0.473 14 I N -2.749 117.594 120.570 -0.380 0.000 3.264 14 I HA 0.647 4.817 4.170 -0.000 0.000 0.315 14 I C -1.424 174.339 176.117 -0.590 0.000 1.154 14 I CA -1.476 59.590 61.300 -0.390 0.000 0.962 14 I CB 2.153 40.066 38.000 -0.145 0.000 1.265 14 I HN 0.422 nan 8.210 nan 0.000 0.463 15 F N 1.170 121.120 119.950 -0.002 0.000 2.458 15 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 15 F C 0.102 175.902 175.800 -0.001 0.000 1.114 15 F CA -0.458 57.541 58.000 -0.001 0.000 0.987 15 F CB 1.702 40.702 39.000 -0.001 0.000 1.130 15 F HN 0.283 nan 8.300 nan 0.000 0.458 16 R N 1.915 122.510 120.500 0.158 0.000 2.532 16 R HA 0.257 4.597 4.340 -0.000 0.000 0.297 16 R C -0.357 175.993 176.300 0.084 0.000 0.984 16 R CA -0.360 55.795 56.100 0.091 0.000 0.884 16 R CB 1.693 32.019 30.300 0.042 0.000 1.182 16 R HN 0.837 nan 8.270 nan 0.000 0.442 17 D N 1.390 121.829 120.400 0.065 0.000 4.137 17 D HA -0.259 4.381 4.640 -0.000 0.000 0.214 17 D C -0.195 176.135 176.300 0.051 0.000 1.236 17 D CA 2.410 56.438 54.000 0.047 0.000 2.360 17 D CB -0.596 40.227 40.800 0.038 0.000 1.205 17 D HN 0.738 nan 8.370 nan 0.000 0.406 18 D N -0.890 119.555 120.400 0.074 0.000 4.639 18 D HA 0.051 4.691 4.640 -0.000 0.000 0.187 18 D C -0.970 175.395 176.300 0.109 0.000 1.274 18 D CA 0.183 54.226 54.000 0.071 0.000 0.837 18 D CB -0.214 40.602 40.800 0.027 0.000 1.427 18 D HN 0.645 nan 8.370 nan 0.000 0.875 19 R N -0.477 120.122 120.500 0.165 0.000 2.548 19 R HA 0.783 5.123 4.340 -0.000 0.000 0.280 19 R C -0.744 175.657 176.300 0.168 0.000 1.061 19 R CA -0.886 55.307 56.100 0.155 0.000 0.915 19 R CB 1.224 31.570 30.300 0.076 0.000 1.210 19 R HN -0.063 nan 8.270 nan 0.000 0.442 20 A N 2.737 125.651 122.820 0.157 0.000 2.488 20 A HA 0.436 4.756 4.320 -0.000 0.000 0.249 20 A C 0.361 177.870 177.584 -0.125 0.000 1.083 20 A CA -0.405 51.556 52.037 -0.125 0.000 0.768 20 A CB 0.399 19.319 19.000 -0.134 0.000 1.017 20 A HN 0.753 nan 8.150 nan 0.000 0.496 21 V N 1.552 121.351 119.914 -0.192 0.000 2.376 21 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 21 V C -2.668 173.344 176.094 -0.136 0.000 1.015 21 V CA -2.355 59.873 62.300 -0.120 0.000 0.834 21 V CB 1.381 33.156 31.823 -0.081 0.000 1.001 21 V HN 0.767 nan 8.190 nan 0.000 0.428 22 P HA 0.298 nan 4.420 nan 0.000 0.271 22 P C -0.347 176.906 177.300 -0.079 0.000 1.226 22 P CA 0.287 63.331 63.100 -0.093 0.000 0.765 22 P CB 1.625 33.283 31.700 -0.069 0.000 0.835 23 V N 0.376 120.242 119.914 -0.079 0.000 2.962 23 V HA 0.782 4.902 4.120 -0.000 0.000 0.313 23 V C -0.555 175.504 176.094 -0.058 0.000 1.099 23 V CA -0.780 61.479 62.300 -0.067 0.000 0.971 23 V CB 1.932 33.715 31.823 -0.067 0.000 1.028 23 V HN 0.564 nan 8.190 nan 0.000 0.430 24 T N 2.095 116.616 114.554 -0.054 0.000 2.797 24 T HA 0.639 4.988 4.350 -0.000 0.000 0.279 24 T C -0.663 174.013 174.700 -0.041 0.000 0.991 24 T CA -0.382 61.690 62.100 -0.047 0.000 0.979 24 T CB 1.237 70.076 68.868 -0.048 0.000 0.943 24 T HN 1.003 nan 8.240 nan 0.000 0.444 25 V N 7.327 127.222 119.914 -0.031 0.000 2.368 25 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 25 V C 0.302 176.389 176.094 -0.011 0.000 1.045 25 V CA -0.560 61.729 62.300 -0.019 0.000 0.899 25 V CB 0.118 31.935 31.823 -0.011 0.000 1.006 25 V HN 0.781 nan 8.190 nan 0.000 0.470 26 I N 5.699 126.265 120.570 -0.007 0.000 2.359 26 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 26 I C -0.353 175.790 176.117 0.044 0.000 0.987 26 I CA -0.727 60.576 61.300 0.005 0.000 1.225 26 I CB 1.808 39.803 38.000 -0.008 0.000 1.366 26 I HN 0.430 nan 8.210 nan 0.000 0.466 27 L N 7.514 128.779 121.223 0.070 0.000 2.288 27 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 27 L C 0.320 177.323 176.870 0.221 0.000 1.072 27 L CA -0.190 54.723 54.840 0.122 0.000 0.862 27 L CB 0.618 42.754 42.059 0.127 0.000 1.245 27 L HN 0.648 nan 8.230 nan 0.000 0.432 28 A N 4.717 127.660 122.820 0.205 0.000 3.078 28 A HA 0.603 4.923 4.320 -0.000 0.000 0.279 28 A C 0.955 178.682 177.584 0.238 0.000 1.594 28 A CA 0.019 52.229 52.037 0.288 0.000 1.301 28 A CB -1.185 17.953 19.000 0.231 0.000 1.162 28 A HN 0.860 nan 8.150 nan 0.000 0.585 29 G N 1.738 110.683 108.800 0.241 0.000 2.760 29 G HA2 0.331 4.291 3.960 -0.000 0.000 0.236 29 G HA3 0.331 4.291 3.960 -0.000 0.000 0.236 29 G C -2.589 172.178 174.900 -0.222 0.000 1.243 29 G CA -0.723 44.273 45.100 -0.173 0.000 0.850 29 G HN 0.431 nan 8.290 nan 0.000 0.595 30 P HA 0.178 nan 4.420 nan 0.000 0.266 30 P C -0.429 176.759 177.300 -0.188 0.000 1.215 30 P CA -0.092 62.917 63.100 -0.152 0.000 0.763 30 P CB 0.499 32.121 31.700 -0.131 0.000 0.806 31 C N 7.509 126.757 119.300 -0.087 0.000 2.281 31 C HA 0.382 4.842 4.460 -0.000 0.000 0.325 31 C C -2.177 172.773 174.990 -0.067 0.000 1.282 31 C CA -1.542 57.445 59.018 -0.052 0.000 1.640 31 C CB 0.839 28.611 27.740 0.053 0.000 2.288 31 C HN 0.473 nan 8.230 nan 0.000 0.507 32 P HA 0.088 nan 4.420 nan 0.000 0.287 32 P C -0.106 177.099 177.300 -0.158 0.000 1.307 32 P CA -0.055 62.978 63.100 -0.113 0.000 0.777 32 P CB 0.747 32.392 31.700 -0.092 0.000 0.883 33 V N 6.131 125.906 119.914 -0.232 0.000 2.415 33 V HA -0.030 4.090 4.120 -0.000 0.000 0.252 33 V C 1.051 176.812 176.094 -0.555 0.000 1.043 33 V CA 0.764 62.861 62.300 -0.340 0.000 1.149 33 V CB -0.260 31.335 31.823 -0.380 0.000 1.143 33 V HN 0.380 nan 8.190 nan 0.000 0.478 34 V N 6.114 125.816 119.914 -0.353 0.000 3.623 34 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 34 V C 0.473 176.482 176.094 -0.141 0.000 1.248 34 V CA 1.387 63.524 62.300 -0.272 0.000 1.156 34 V CB -0.646 31.145 31.823 -0.053 0.000 0.870 34 V HN 1.034 nan 8.190 nan 0.000 0.453 35 Q N 0.193 119.859 119.800 -0.222 0.000 2.686 35 Q HA 0.362 4.701 4.340 -0.000 0.000 0.266 35 Q C -1.441 174.587 176.000 0.047 0.000 0.965 35 Q CA -0.643 55.250 55.803 0.150 0.000 0.894 35 Q CB 1.278 30.113 28.738 0.161 0.000 1.583 35 Q HN 0.405 nan 8.270 nan 0.000 0.405 36 R N 2.173 122.771 120.500 0.162 0.000 2.476 36 R HA 0.510 4.850 4.340 -0.000 0.000 0.305 36 R C -0.905 175.381 176.300 -0.022 0.000 0.965 36 R CA -0.953 55.167 56.100 0.034 0.000 0.867 36 R CB 1.452 31.791 30.300 0.065 0.000 1.176 36 R HN 0.368 nan 8.270 nan 0.000 0.447 37 R N 1.824 122.249 120.500 -0.126 0.000 2.254 37 R HA 0.228 4.568 4.340 -0.000 0.000 0.318 37 R C -0.078 176.069 176.300 -0.254 0.000 1.031 37 R CA -0.228 55.709 56.100 -0.271 0.000 0.905 37 R CB 1.375 31.319 30.300 -0.593 0.000 1.050 37 R HN 0.676 nan 8.270 nan 0.000 0.456 38 T N -0.954 113.484 114.554 -0.193 0.000 2.856 38 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 38 T C -1.801 172.829 174.700 -0.116 0.000 1.008 38 T CA -2.031 59.994 62.100 -0.126 0.000 0.997 38 T CB 2.403 71.234 68.868 -0.063 0.000 0.992 38 T HN 0.264 nan 8.240 nan 0.000 0.454 39 P HA -0.002 nan 4.420 nan 0.000 0.236 39 P C 0.587 177.883 177.300 -0.006 0.000 1.172 39 P CA 0.688 63.776 63.100 -0.020 0.000 0.759 39 P CB 0.269 31.972 31.700 0.005 0.000 0.843 40 E N 0.462 120.650 120.200 -0.019 0.000 2.307 40 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 40 E C 1.406 178.002 176.600 -0.007 0.000 0.975 40 E CA 0.523 56.918 56.400 -0.009 0.000 0.878 40 E CB 0.243 29.936 29.700 -0.010 0.000 0.845 40 E HN 0.471 nan 8.360 nan 0.000 0.488 41 K N -0.419 119.970 120.400 -0.017 0.000 2.533 41 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 41 K C 0.015 176.611 176.600 -0.007 0.000 1.096 41 K CA 0.016 56.297 56.287 -0.009 0.000 1.056 41 K CB 0.972 33.464 32.500 -0.013 0.000 0.890 41 K HN -0.136 nan 8.250 nan 0.000 0.552 42 D N 0.283 120.675 120.400 -0.014 0.000 2.690 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 42 D C 0.957 177.325 176.300 0.113 0.000 1.327 42 D CA 1.120 55.130 54.000 0.016 0.000 1.264 42 D CB 1.168 41.865 40.800 -0.172 0.000 1.574 42 D HN 0.259 nan 8.370 nan 0.000 0.421 43 G N 0.906 109.740 108.800 0.055 0.000 2.175 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.182 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.182 43 G C 0.353 175.396 174.900 0.239 0.000 1.003 43 G CA 0.515 45.699 45.100 0.140 0.000 0.666 43 G HN 0.397 nan 8.290 nan 0.000 0.506 44 Y N -2.002 118.310 120.300 0.019 0.000 2.617 44 Y HA 0.457 5.007 4.550 -0.000 0.000 0.280 44 Y C 0.609 176.526 175.900 0.028 0.000 1.005 44 Y CA 0.219 58.332 58.100 0.023 0.000 1.194 44 Y CB -0.233 38.240 38.460 0.022 0.000 1.405 44 Y HN 0.716 nan 8.280 nan 0.000 0.580 45 T N 1.510 115.939 114.554 -0.208 0.000 0.709 45 T HA 0.290 4.640 4.350 -0.000 0.000 0.756 45 T C -0.395 174.282 174.700 -0.037 0.000 0.989 45 T CA 0.782 62.818 62.100 -0.106 0.000 3.990 45 T CB -1.608 67.265 68.868 0.009 0.000 2.255 45 T HN 1.679 nan 8.240 nan 0.000 0.391 46 A N 2.309 125.076 122.820 -0.088 0.000 2.586 46 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 46 A C -1.012 176.553 177.584 -0.031 0.000 1.013 46 A CA -0.266 51.785 52.037 0.024 0.000 0.707 46 A CB 1.379 20.475 19.000 0.161 0.000 1.276 46 A HN 1.697 nan 8.150 nan 0.000 0.414 47 V N 2.140 122.049 119.914 -0.008 0.000 2.398 47 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 47 V C 0.215 176.305 176.094 -0.007 0.000 1.026 47 V CA -0.257 61.999 62.300 -0.073 0.000 0.868 47 V CB 1.364 33.051 31.823 -0.225 0.000 0.982 47 V HN 1.027 nan 8.190 nan 0.000 0.443 48 Q N 5.954 125.742 119.800 -0.021 0.000 2.267 48 Q HA 0.576 4.916 4.340 -0.000 0.000 0.255 48 Q C -1.508 174.478 176.000 -0.022 0.000 0.923 48 Q CA -0.414 55.396 55.803 0.011 0.000 0.925 48 Q CB 1.237 29.988 28.738 0.022 0.000 1.195 48 Q HN 0.801 nan 8.270 nan 0.000 0.417 49 L N 2.271 123.507 121.223 0.021 0.000 2.323 49 L HA 0.787 5.127 4.340 -0.000 0.000 0.265 49 L C 0.334 177.235 176.870 0.051 0.000 1.012 49 L CA -1.102 53.750 54.840 0.019 0.000 0.820 49 L CB 2.051 44.154 42.059 0.072 0.000 1.334 49 L HN 0.779 nan 8.230 nan 0.000 0.427 50 G N -0.799 108.027 108.800 0.043 0.000 2.597 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.317 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.317 50 G C -1.271 173.712 174.900 0.139 0.000 1.230 50 G CA -0.135 45.011 45.100 0.075 0.000 0.996 50 G HN 0.460 nan 8.290 nan 0.000 0.490 51 F N -1.214 118.739 119.950 0.005 0.000 2.155 51 F HA 0.483 5.010 4.527 -0.000 0.000 0.201 51 F C -0.027 175.777 175.800 0.007 0.000 1.334 51 F CA -0.694 57.311 58.000 0.008 0.000 1.201 51 F CB 0.169 39.176 39.000 0.012 0.000 1.983 51 F HN 0.168 nan 8.300 nan 0.000 0.122 52 L N 3.791 125.240 121.223 0.376 0.000 2.825 52 L HA -0.050 4.290 4.340 -0.000 0.000 0.278 52 L C -1.727 175.168 176.870 0.042 0.000 1.125 52 L CA -0.297 54.639 54.840 0.161 0.000 1.023 52 L CB -0.870 41.345 42.059 0.260 0.000 1.377 52 L HN 0.269 nan 8.230 nan 0.000 0.471 53 P HA -0.192 nan 4.420 nan 0.000 0.213 53 P C 0.053 177.356 177.300 0.004 0.000 1.176 53 P CA 0.898 63.983 63.100 -0.026 0.000 0.919 53 P CB 0.016 31.686 31.700 -0.051 0.000 0.791 54 Q N 0.382 120.186 119.800 0.006 0.000 3.464 54 Q HA -0.167 4.173 4.340 -0.000 0.000 0.397 54 Q C -0.383 175.628 176.000 0.019 0.000 1.094 54 Q CA 1.216 57.028 55.803 0.014 0.000 1.107 54 Q CB -1.076 27.675 28.738 0.023 0.000 1.235 54 Q HN 0.389 nan 8.270 nan 0.000 0.547 55 N N 2.689 121.398 118.700 0.015 0.000 4.614 55 N HA 0.032 4.772 4.740 -0.000 0.000 0.158 55 N C -2.893 172.625 175.510 0.013 0.000 1.311 55 N CA -0.714 52.346 53.050 0.016 0.000 0.922 55 N CB 0.875 39.374 38.487 0.019 0.000 1.696 55 N HN 0.276 nan 8.380 nan 0.000 0.871 56 P HA 0.040 nan 4.420 nan 0.000 0.238 56 P C -0.714 176.592 177.300 0.010 0.000 1.729 56 P CA 0.168 63.273 63.100 0.010 0.000 1.055 56 P CB -0.167 31.538 31.700 0.009 0.000 1.980 57 K N 2.046 122.453 120.400 0.011 0.000 5.778 57 K HA -0.223 4.097 4.320 -0.000 0.000 0.585 57 K C -0.136 176.472 176.600 0.012 0.000 1.547 57 K CA 0.772 57.066 56.287 0.012 0.000 1.421 57 K CB -0.803 31.703 32.500 0.010 0.000 1.834 57 K HN 0.383 nan 8.250 nan 0.000 0.313 58 R N 2.106 122.615 120.500 0.014 0.000 2.508 58 R HA 0.078 4.418 4.340 -0.000 0.000 0.420 58 R C 0.963 177.273 176.300 0.016 0.000 0.866 58 R CA 0.260 56.369 56.100 0.014 0.000 1.103 58 R CB 0.365 30.674 30.300 0.015 0.000 1.657 58 R HN 0.319 nan 8.270 nan 0.000 0.562 59 V N 1.458 121.382 119.914 0.017 0.000 2.249 59 V HA -0.110 4.010 4.120 -0.000 0.000 0.239 59 V C 0.527 176.631 176.094 0.017 0.000 1.038 59 V CA 2.509 64.820 62.300 0.019 0.000 1.005 59 V CB -0.252 31.584 31.823 0.022 0.000 0.646 59 V HN 0.737 nan 8.190 nan 0.000 0.455 60 N N -0.543 118.166 118.700 0.016 0.000 1.210 60 N HA -0.421 4.319 4.740 -0.000 0.000 0.127 60 N C 1.073 176.592 175.510 0.015 0.000 0.844 60 N CA 1.777 54.835 53.050 0.014 0.000 0.899 60 N CB -1.457 37.037 38.487 0.012 0.000 1.086 60 N HN 0.457 nan 8.380 nan 0.000 0.588 61 R N 1.068 121.575 120.500 0.012 0.000 2.224 61 R HA -0.151 4.189 4.340 -0.000 0.000 0.255 61 R C -1.008 175.299 176.300 0.012 0.000 1.130 61 R CA 2.750 58.856 56.100 0.010 0.000 0.957 61 R CB -1.565 28.740 30.300 0.008 0.000 0.907 61 R HN 0.811 nan 8.270 nan 0.000 0.446 62 P HA 0.048 nan 4.420 nan 0.000 0.243 62 P C -0.739 176.577 177.300 0.027 0.000 1.668 62 P CA 0.256 63.368 63.100 0.019 0.000 0.898 62 P CB -0.116 31.597 31.700 0.021 0.000 1.637 63 L N 1.359 122.598 121.223 0.027 0.000 2.334 63 L HA 0.176 4.516 4.340 -0.000 0.000 0.286 63 L C 0.661 177.560 176.870 0.049 0.000 1.108 63 L CA -0.163 54.699 54.840 0.036 0.000 0.875 63 L CB 0.266 42.343 42.059 0.030 0.000 1.246 63 L HN -0.116 nan 8.230 nan 0.000 0.439 64 K N 3.805 124.245 120.400 0.067 0.000 2.457 64 K HA 0.218 4.537 4.320 -0.000 0.000 0.226 64 K C 0.966 177.651 176.600 0.142 0.000 1.114 64 K CA -0.214 56.135 56.287 0.104 0.000 1.089 64 K CB 1.028 33.591 32.500 0.104 0.000 1.739 64 K HN 0.672 nan 8.250 nan 0.000 0.473 65 G N 0.199 109.065 108.800 0.110 0.000 3.279 65 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.230 65 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.230 65 G C 0.872 175.829 174.900 0.096 0.000 1.230 65 G CA 0.053 45.207 45.100 0.091 0.000 0.891 65 G HN 0.583 nan 8.290 nan 0.000 0.518 66 H N -0.648 118.434 119.070 0.019 0.000 2.491 66 H HA 0.195 4.751 4.556 -0.000 0.000 0.290 66 H C -0.202 175.051 175.328 -0.125 0.000 1.050 66 H CA 0.546 56.560 56.048 -0.057 0.000 1.309 66 H CB -0.013 29.716 29.762 -0.055 0.000 1.392 66 H HN 0.231 nan 8.280 nan 0.000 0.554 67 F N -1.397 118.580 119.950 0.045 0.000 2.546 67 F HA 0.481 5.008 4.527 -0.000 0.000 0.320 67 F C 1.205 176.993 175.800 -0.020 0.000 1.076 67 F CA -0.444 57.552 58.000 -0.007 0.000 0.928 67 F CB 1.133 40.152 39.000 0.033 0.000 1.189 67 F HN 0.087 nan 8.300 nan 0.000 0.465 68 A N 3.375 126.370 122.820 0.291 0.000 1.862 68 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 68 A C 1.630 179.270 177.584 0.094 0.000 1.251 68 A CA 2.059 54.178 52.037 0.135 0.000 0.673 68 A CB -0.815 18.255 19.000 0.116 0.000 0.843 68 A HN 0.782 nan 8.150 nan 0.000 0.458 69 K N 0.712 121.152 120.400 0.067 0.000 2.665 69 K HA 0.265 4.585 4.320 -0.000 0.000 0.196 69 K C 1.337 177.954 176.600 0.029 0.000 1.021 69 K CA 0.357 56.656 56.287 0.019 0.000 1.066 69 K CB -0.466 32.018 32.500 -0.027 0.000 0.849 69 K HN 0.485 nan 8.250 nan 0.000 0.500 70 A N 1.965 124.832 122.820 0.079 0.000 2.255 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 70 A C 1.396 179.008 177.584 0.047 0.000 1.175 70 A CA 0.809 52.898 52.037 0.087 0.000 0.682 70 A CB -0.950 18.125 19.000 0.126 0.000 0.784 70 A HN 0.448 nan 8.150 nan 0.000 0.482 71 G N -0.257 108.560 108.800 0.028 0.000 2.164 71 G HA2 0.270 4.230 3.960 -0.000 0.000 0.259 71 G HA3 0.270 4.230 3.960 -0.000 0.000 0.259 71 G C 0.353 175.260 174.900 0.012 0.000 0.894 71 G CA 0.384 45.493 45.100 0.015 0.000 0.961 71 G HN 1.024 nan 8.290 nan 0.000 0.369 72 V N 1.773 121.697 119.914 0.016 0.000 5.855 72 V HA -0.224 3.896 4.120 -0.000 0.000 0.212 72 V C 0.869 176.974 176.094 0.019 0.000 0.721 72 V CA 1.349 63.659 62.300 0.017 0.000 0.746 72 V CB -1.106 30.724 31.823 0.010 0.000 0.812 72 V HN 0.978 nan 8.190 nan 0.000 0.409 73 E N 6.363 126.580 120.200 0.028 0.000 2.406 73 E HA 0.188 4.538 4.350 -0.000 0.000 0.247 73 E C -1.827 174.795 176.600 0.036 0.000 1.160 73 E CA -1.104 55.316 56.400 0.033 0.000 0.950 73 E CB 0.150 29.874 29.700 0.040 0.000 0.993 73 E HN 0.537 nan 8.360 nan 0.000 0.472 74 P HA -0.238 nan 4.420 nan 0.000 0.267 74 P C 0.752 178.094 177.300 0.070 0.000 1.158 74 P CA 0.134 63.269 63.100 0.060 0.000 0.756 74 P CB 0.532 32.284 31.700 0.085 0.000 0.766 75 V N 3.572 123.529 119.914 0.072 0.000 2.233 75 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 75 V C 1.958 178.092 176.094 0.066 0.000 1.050 75 V CA 1.919 64.256 62.300 0.062 0.000 1.010 75 V CB -0.758 31.099 31.823 0.058 0.000 0.637 75 V HN 0.497 nan 8.190 nan 0.000 0.444 76 R N -0.344 120.214 120.500 0.096 0.000 2.386 76 R HA 0.112 4.451 4.340 -0.000 0.000 0.216 76 R C 0.511 176.853 176.300 0.070 0.000 1.119 76 R CA 0.005 56.142 56.100 0.062 0.000 1.158 76 R CB -0.976 29.342 30.300 0.030 0.000 1.057 76 R HN 0.373 nan 8.270 nan 0.000 0.489 77 I N -2.089 118.529 120.570 0.080 0.000 4.936 77 I HA -0.402 3.768 4.170 -0.000 0.000 0.038 77 I C -0.185 175.988 176.117 0.094 0.000 0.647 77 I CA 1.096 62.439 61.300 0.072 0.000 0.260 77 I CB -1.758 36.268 38.000 0.044 0.000 0.416 77 I HN 0.097 nan 8.210 nan 0.000 0.151 78 L N -0.471 120.794 121.223 0.070 0.000 2.445 78 L HA 0.905 5.245 4.340 -0.000 0.000 0.262 78 L C -0.521 176.385 176.870 0.060 0.000 0.974 78 L CA -0.663 54.221 54.840 0.074 0.000 0.822 78 L CB 1.947 44.042 42.059 0.059 0.000 1.339 78 L HN 0.549 nan 8.230 nan 0.000 0.409 79 R N 0.189 120.729 120.500 0.067 0.000 2.795 79 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 79 R C -0.973 175.372 176.300 0.076 0.000 0.981 79 R CA -0.688 55.449 56.100 0.061 0.000 0.917 79 R CB 1.919 32.248 30.300 0.048 0.000 1.202 79 R HN 0.759 nan 8.270 nan 0.000 0.469 80 E N 1.750 122.000 120.200 0.084 0.000 2.277 80 E HA 0.367 4.717 4.350 -0.000 0.000 0.274 80 E C -0.317 176.358 176.600 0.126 0.000 1.022 80 E CA -0.494 55.972 56.400 0.110 0.000 0.853 80 E CB 1.177 30.963 29.700 0.144 0.000 1.086 80 E HN 0.203 nan 8.360 nan 0.000 0.397 81 I N 3.093 123.759 120.570 0.160 0.000 2.420 81 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 81 I C 0.093 176.340 176.117 0.216 0.000 1.019 81 I CA -0.743 60.673 61.300 0.193 0.000 1.130 81 I CB 1.062 39.240 38.000 0.297 0.000 1.262 81 I HN 0.389 nan 8.210 nan 0.000 0.454 82 R N 4.828 125.433 120.500 0.176 0.000 2.679 82 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 82 R C -0.197 176.215 176.300 0.186 0.000 1.044 82 R CA 0.582 56.794 56.100 0.187 0.000 1.105 82 R CB 0.047 30.433 30.300 0.143 0.000 0.989 82 R HN 0.539 nan 8.270 nan 0.000 0.447 83 D N 1.991 122.499 120.400 0.179 0.000 2.704 83 D HA -0.292 4.348 4.640 -0.000 0.000 0.232 83 D C -1.096 175.343 176.300 0.232 0.000 1.183 83 D CA 1.445 55.539 54.000 0.157 0.000 0.647 83 D CB -1.204 39.668 40.800 0.119 0.000 1.013 83 D HN 0.456 nan 8.370 nan 0.000 0.415 84 F N 0.834 120.797 119.950 0.021 0.000 2.941 84 F HA 0.232 4.759 4.527 -0.000 0.000 0.359 84 F C -0.754 175.041 175.800 -0.009 0.000 1.231 84 F CA -0.958 57.045 58.000 0.005 0.000 1.089 84 F CB 0.996 40.001 39.000 0.008 0.000 1.407 84 F HN -0.216 nan 8.300 nan 0.000 0.538 85 N N 8.375 126.974 118.700 -0.168 0.000 2.707 85 N HA 0.290 5.030 4.740 -0.000 0.000 0.235 85 N C -2.639 172.622 175.510 -0.415 0.000 1.028 85 N CA -1.355 51.517 53.050 -0.296 0.000 0.906 85 N CB 1.438 39.858 38.487 -0.111 0.000 1.131 85 N HN 0.376 nan 8.380 nan 0.000 0.509 86 P HA 0.040 nan 4.420 nan 0.000 0.271 86 P C -0.354 176.807 177.300 -0.233 0.000 1.233 86 P CA -0.101 62.664 63.100 -0.558 0.000 0.789 86 P CB 0.540 31.811 31.700 -0.715 0.000 0.951 87 E N 0.489 120.616 120.200 -0.121 0.000 3.108 87 E HA -0.050 4.300 4.350 -0.000 0.000 0.268 87 E C 1.120 177.673 176.600 -0.078 0.000 1.070 87 E CA 0.335 56.694 56.400 -0.068 0.000 1.075 87 E CB -1.886 27.792 29.700 -0.037 0.000 1.033 87 E HN 0.723 nan 8.360 nan 0.000 0.440 88 G N 1.815 110.565 108.800 -0.083 0.000 2.485 88 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.255 88 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.255 88 G C 0.208 175.060 174.900 -0.080 0.000 0.992 88 G CA 1.303 46.365 45.100 -0.063 0.000 0.643 88 G HN 0.766 nan 8.290 nan 0.000 0.565 89 D N -3.515 116.823 120.400 -0.104 0.000 2.807 89 D HA 0.444 5.084 4.640 -0.000 0.000 0.279 89 D C -0.052 176.179 176.300 -0.115 0.000 1.247 89 D CA 0.622 54.550 54.000 -0.121 0.000 0.749 89 D CB -0.118 40.634 40.800 -0.079 0.000 1.264 89 D HN 0.598 nan 8.370 nan 0.000 0.421 90 T N 0.283 114.763 114.554 -0.123 0.000 0.588 90 T HA -0.043 4.307 4.350 -0.000 0.000 0.770 90 T C -0.133 174.529 174.700 -0.065 0.000 0.992 90 T CA 0.661 62.705 62.100 -0.094 0.000 4.052 90 T CB -0.498 68.326 68.868 -0.074 0.000 2.288 90 T HN 0.356 nan 8.240 nan 0.000 0.397 91 V N 5.134 125.023 119.914 -0.042 0.000 2.472 91 V HA 0.782 4.902 4.120 -0.000 0.000 0.290 91 V C 0.753 176.846 176.094 -0.002 0.000 1.037 91 V CA 0.085 62.389 62.300 0.006 0.000 0.908 91 V CB 2.025 33.900 31.823 0.086 0.000 0.985 91 V HN 1.174 nan 8.190 nan 0.000 0.454 92 T N 1.044 115.591 114.554 -0.011 0.000 2.838 92 T HA 0.400 4.749 4.350 -0.000 0.000 0.292 92 T C 0.891 175.587 174.700 -0.007 0.000 1.113 92 T CA -0.259 61.836 62.100 -0.008 0.000 1.008 92 T CB 1.548 70.406 68.868 -0.016 0.000 1.259 92 T HN 0.133 nan 8.240 nan 0.000 0.520 93 V N 0.818 120.751 119.914 0.031 0.000 2.439 93 V HA -0.146 3.974 4.120 -0.000 0.000 0.253 93 V C 2.686 178.800 176.094 0.034 0.000 1.074 93 V CA 2.375 64.719 62.300 0.073 0.000 1.076 93 V CB -1.345 30.533 31.823 0.092 0.000 0.664 93 V HN 0.961 nan 8.190 nan 0.000 0.461 94 E N 0.071 120.271 120.200 -0.001 0.000 2.284 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 94 E C 1.805 178.366 176.600 -0.066 0.000 1.008 94 E CA 0.893 57.285 56.400 -0.014 0.000 0.829 94 E CB -0.287 29.403 29.700 -0.016 0.000 0.744 94 E HN 0.494 nan 8.360 nan 0.000 0.491 95 I N -0.033 120.429 120.570 -0.180 0.000 2.700 95 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 95 I C 0.119 175.938 176.117 -0.498 0.000 1.219 95 I CA 0.895 61.961 61.300 -0.390 0.000 1.463 95 I CB -0.839 36.788 38.000 -0.620 0.000 1.092 95 I HN -0.062 nan 8.210 nan 0.000 0.452 96 F N 0.956 120.904 119.950 -0.003 0.000 2.493 96 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 96 F C 0.566 176.363 175.800 -0.005 0.000 1.126 96 F CA -1.081 56.912 58.000 -0.011 0.000 0.937 96 F CB 1.072 40.063 39.000 -0.015 0.000 1.146 96 F HN -0.275 nan 8.300 nan 0.000 0.442 97 K N 3.874 124.385 120.400 0.185 0.000 2.138 97 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 97 K C -2.627 174.023 176.600 0.085 0.000 0.965 97 K CA -1.876 54.473 56.287 0.102 0.000 0.868 97 K CB 1.184 33.723 32.500 0.065 0.000 1.083 97 K HN 0.212 nan 8.250 nan 0.000 0.443 98 P HA -0.082 nan 4.420 nan 0.000 0.264 98 P C 0.518 177.831 177.300 0.021 0.000 1.183 98 P CA 1.032 64.149 63.100 0.029 0.000 0.763 98 P CB 0.535 32.248 31.700 0.022 0.000 0.807 99 G N 1.336 110.139 108.800 0.005 0.000 2.213 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 99 G C 0.117 175.018 174.900 0.001 0.000 0.992 99 G CA -0.352 44.749 45.100 0.002 0.000 0.632 99 G HN 0.533 nan 8.290 nan 0.000 0.511 100 E N 0.325 120.530 120.200 0.008 0.000 2.342 100 E HA 0.618 4.968 4.350 -0.000 0.000 0.257 100 E C 0.253 176.831 176.600 -0.037 0.000 1.150 100 E CA -0.518 55.889 56.400 0.012 0.000 0.926 100 E CB 0.552 30.296 29.700 0.073 0.000 1.074 100 E HN 0.084 nan 8.360 nan 0.000 0.449 101 R N 0.645 121.121 120.500 -0.039 0.000 2.637 101 R HA 0.479 4.819 4.340 -0.000 0.000 0.291 101 R C -0.654 175.583 176.300 -0.105 0.000 0.963 101 R CA -0.712 55.346 56.100 -0.070 0.000 0.901 101 R CB 1.435 31.710 30.300 -0.042 0.000 1.160 101 R HN 0.445 nan 8.270 nan 0.000 0.457 102 V N -1.564 118.259 119.914 -0.151 0.000 3.102 102 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 102 V C -0.944 175.077 176.094 -0.121 0.000 1.135 102 V CA -1.096 61.095 62.300 -0.182 0.000 1.022 102 V CB 2.892 34.497 31.823 -0.363 0.000 1.056 102 V HN 0.498 nan 8.190 nan 0.000 0.436 103 D N 1.685 122.028 120.400 -0.095 0.000 2.440 103 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 103 D C -0.468 175.791 176.300 -0.068 0.000 1.084 103 D CA -0.082 53.879 54.000 -0.066 0.000 0.843 103 D CB 1.814 42.590 40.800 -0.040 0.000 1.097 103 D HN 0.527 nan 8.370 nan 0.000 0.531 104 V N 2.265 122.135 119.914 -0.073 0.000 2.465 104 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 104 V C 0.535 176.598 176.094 -0.052 0.000 1.045 104 V CA -0.189 62.071 62.300 -0.068 0.000 0.938 104 V CB 1.644 33.419 31.823 -0.080 0.000 0.986 104 V HN 0.462 nan 8.190 nan 0.000 0.467 105 T N 3.810 118.336 114.554 -0.046 0.000 2.792 105 T HA 0.767 5.117 4.350 -0.000 0.000 0.280 105 T C 0.281 174.951 174.700 -0.051 0.000 0.990 105 T CA -0.239 61.835 62.100 -0.042 0.000 0.960 105 T CB 1.648 70.497 68.868 -0.031 0.000 0.939 105 T HN 1.041 nan 8.240 nan 0.000 0.439 106 G N 1.038 109.805 108.800 -0.055 0.000 2.788 106 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 106 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 106 G C -1.215 173.648 174.900 -0.062 0.000 1.392 106 G CA -0.635 44.428 45.100 -0.062 0.000 0.810 106 G HN 0.539 nan 8.290 nan 0.000 0.508 107 T N 1.449 115.964 114.554 -0.065 0.000 2.756 107 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 107 T C 0.830 175.485 174.700 -0.075 0.000 0.985 107 T CA -0.148 61.913 62.100 -0.065 0.000 0.955 107 T CB 0.781 69.615 68.868 -0.057 0.000 0.930 107 T HN 0.945 nan 8.240 nan 0.000 0.451 108 S N 3.930 119.575 115.700 -0.092 0.000 2.572 108 S HA 0.172 4.642 4.470 -0.000 0.000 0.267 108 S C 0.164 174.695 174.600 -0.116 0.000 1.361 108 S CA -0.555 57.574 58.200 -0.117 0.000 1.009 108 S CB 0.247 63.346 63.200 -0.168 0.000 0.888 108 S HN 0.569 nan 8.310 nan 0.000 0.553 109 K N 0.896 121.221 120.400 -0.124 0.000 2.401 109 K HA 0.281 4.601 4.320 -0.000 0.000 0.278 109 K C 0.659 177.173 176.600 -0.142 0.000 1.018 109 K CA 0.271 56.492 56.287 -0.109 0.000 0.981 109 K CB 0.279 32.722 32.500 -0.094 0.000 0.933 109 K HN 0.778 nan 8.250 nan 0.000 0.477 110 G N 2.241 110.978 108.800 -0.106 0.000 2.351 110 G HA2 0.061 4.021 3.960 -0.000 0.000 0.287 110 G HA3 0.061 4.021 3.960 -0.000 0.000 0.287 110 G C 0.305 175.113 174.900 -0.154 0.000 1.159 110 G CA -0.436 44.588 45.100 -0.127 0.000 0.929 110 G HN 0.609 nan 8.290 nan 0.000 0.435 111 R N 1.945 122.329 120.500 -0.193 0.000 2.310 111 R HA 0.253 4.593 4.340 -0.000 0.000 0.202 111 R C 1.818 178.055 176.300 -0.106 0.000 0.933 111 R CA 0.746 56.792 56.100 -0.091 0.000 1.054 111 R CB 0.029 30.370 30.300 0.068 0.000 0.985 111 R HN 0.913 nan 8.270 nan 0.000 0.489 112 G N 1.114 109.748 108.800 -0.277 0.000 2.641 112 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 112 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 112 G C -0.245 174.570 174.900 -0.141 0.000 1.315 112 G CA -0.327 44.619 45.100 -0.256 0.000 0.907 112 G HN 0.322 nan 8.290 nan 0.000 0.572 113 F N 1.667 121.536 119.950 -0.135 0.000 2.578 113 F HA 0.416 4.943 4.527 -0.000 0.000 0.381 113 F C 0.962 176.722 175.800 -0.066 0.000 1.069 113 F CA 0.574 58.534 58.000 -0.067 0.000 1.231 113 F CB 0.199 39.177 39.000 -0.037 0.000 1.086 113 F HN 0.896 nan 8.300 nan 0.000 0.564 114 A N 5.017 128.013 122.820 0.294 0.000 2.371 114 A HA 0.665 4.985 4.320 -0.000 0.000 0.311 114 A C -0.153 177.488 177.584 0.095 0.000 1.068 114 A CA -0.197 51.909 52.037 0.115 0.000 0.744 114 A CB 0.955 19.920 19.000 -0.058 0.000 1.239 114 A HN 0.945 nan 8.150 nan 0.000 0.435 115 G N 0.191 109.005 108.800 0.023 0.000 2.599 115 G HA2 0.550 4.510 3.960 -0.000 0.000 0.264 115 G HA3 0.550 4.510 3.960 -0.000 0.000 0.264 115 G C 0.515 175.350 174.900 -0.109 0.000 1.200 115 G CA 0.181 45.274 45.100 -0.012 0.000 0.896 115 G HN 1.937 nan 8.290 nan 0.000 0.536 116 V N -0.002 119.844 119.914 -0.113 0.000 3.432 116 V HA 0.398 4.517 4.120 -0.000 0.000 0.304 116 V C 0.895 176.906 176.094 -0.140 0.000 1.107 116 V CA 0.231 62.394 62.300 -0.227 0.000 1.153 116 V CB 0.555 32.051 31.823 -0.544 0.000 1.072 116 V HN 1.565 nan 8.190 nan 0.000 0.485 117 M N 1.273 120.831 119.600 -0.071 0.000 3.459 117 M HA -0.189 4.291 4.480 -0.000 0.000 0.169 117 M C 0.110 176.368 176.300 -0.070 0.000 1.383 117 M CA 1.572 56.901 55.300 0.048 0.000 0.906 117 M CB -1.273 31.387 32.600 0.100 0.000 1.292 117 M HN 1.305 nan 8.290 nan 0.000 0.585 118 K N -0.355 119.951 120.400 -0.158 0.000 4.963 118 K HA -0.114 4.206 4.320 -0.000 0.000 0.398 118 K C 0.780 176.994 176.600 -0.643 0.000 0.890 118 K CA 0.226 56.355 56.287 -0.264 0.000 1.773 118 K CB -0.767 31.596 32.500 -0.228 0.000 0.541 118 K HN 0.503 nan 8.250 nan 0.000 0.417 119 R N 0.371 120.336 120.500 -0.891 0.000 2.092 119 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 119 R C 0.693 176.140 176.300 -1.421 0.000 1.119 119 R CA 2.158 57.289 56.100 -1.614 0.000 0.970 119 R CB -0.079 29.483 30.300 -1.230 0.000 0.864 119 R HN 0.503 nan 8.270 nan 0.000 0.440 120 W N -0.593 120.477 121.300 -0.384 0.000 2.284 120 W HA 0.250 4.910 4.660 -0.000 0.000 0.334 120 W C 0.123 176.661 176.519 0.033 0.000 0.917 120 W CA -0.721 56.495 57.345 -0.214 0.000 1.621 120 W CB 0.014 29.201 29.460 -0.454 0.000 1.129 120 W HN 0.094 nan 8.180 nan 0.000 0.528 121 N N 1.124 119.912 118.700 0.147 0.000 2.714 121 N HA -0.245 4.495 4.740 -0.000 0.000 0.252 121 N C -0.448 175.269 175.510 0.346 0.000 1.014 121 N CA 0.520 53.681 53.050 0.186 0.000 0.735 121 N CB -1.238 37.336 38.487 0.146 0.000 0.924 121 N HN -0.061 nan 8.380 nan 0.000 0.540 122 F N -0.370 119.637 119.950 0.094 0.000 2.399 122 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 122 F C 1.806 177.637 175.800 0.052 0.000 1.202 122 F CA -0.322 57.724 58.000 0.078 0.000 1.192 122 F CB 0.261 39.312 39.000 0.085 0.000 1.256 122 F HN 0.165 nan 8.300 nan 0.000 0.558 123 A N 1.004 123.919 122.820 0.158 0.000 2.030 123 A HA 0.436 4.756 4.320 -0.000 0.000 0.215 123 A C 1.279 178.929 177.584 0.110 0.000 1.164 123 A CA 0.836 52.928 52.037 0.093 0.000 0.697 123 A CB -1.142 17.869 19.000 0.019 0.000 0.827 123 A HN 1.337 nan 8.150 nan 0.000 0.457 124 G N -1.723 107.164 108.800 0.145 0.000 2.645 124 G HA2 0.227 4.187 3.960 -0.000 0.000 0.239 124 G HA3 0.227 4.187 3.960 -0.000 0.000 0.239 124 G C 0.455 175.412 174.900 0.095 0.000 1.331 124 G CA -0.174 45.011 45.100 0.141 0.000 0.890 124 G HN 1.446 nan 8.290 nan 0.000 0.572 125 G N -0.252 108.604 108.800 0.094 0.000 2.601 125 G HA2 0.837 4.797 3.960 -0.000 0.000 0.317 125 G HA3 0.837 4.797 3.960 -0.000 0.000 0.317 125 G C -2.294 172.667 174.900 0.100 0.000 1.246 125 G CA -0.311 44.825 45.100 0.059 0.000 1.012 125 G HN 0.775 nan 8.290 nan 0.000 0.494 126 P HA 0.251 nan 4.420 nan 0.000 0.275 126 P C -0.523 176.935 177.300 0.263 0.000 1.228 126 P CA -0.285 62.895 63.100 0.133 0.000 0.786 126 P CB 1.682 33.437 31.700 0.091 0.000 0.927 127 D N -0.453 120.079 120.400 0.219 0.000 2.347 127 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 127 D C 1.198 177.647 176.300 0.248 0.000 0.976 127 D CA 1.055 55.170 54.000 0.191 0.000 0.884 127 D CB 0.273 41.115 40.800 0.072 0.000 0.915 127 D HN 0.494 nan 8.370 nan 0.000 0.526 128 S N -2.692 113.167 115.700 0.265 0.000 2.929 128 S HA 0.442 4.912 4.470 -0.000 0.000 0.311 128 S C 0.205 174.983 174.600 0.298 0.000 1.213 128 S CA -0.201 58.146 58.200 0.245 0.000 0.908 128 S CB 2.044 65.329 63.200 0.142 0.000 1.287 128 S HN 0.085 nan 8.310 nan 0.000 0.594 129 H N -0.181 118.930 119.070 0.069 0.000 1.551 129 H HA -0.187 4.369 4.556 -0.000 0.000 0.090 129 H C 1.219 176.576 175.328 0.047 0.000 0.602 129 H CA 2.301 58.376 56.048 0.046 0.000 1.891 129 H CB -1.858 27.927 29.762 0.038 0.000 2.242 129 H HN 1.082 nan 8.280 nan 0.000 0.959 130 G N 0.959 109.885 108.800 0.210 0.000 2.379 130 G HA2 0.315 4.275 3.960 -0.000 0.000 0.287 130 G HA3 0.315 4.275 3.960 -0.000 0.000 0.287 130 G C 0.526 175.479 174.900 0.088 0.000 1.422 130 G CA 0.478 45.642 45.100 0.106 0.000 1.081 130 G HN 0.884 nan 8.290 nan 0.000 0.569 131 A N -2.338 120.501 122.820 0.031 0.000 2.364 131 A HA 0.346 4.666 4.320 -0.000 0.000 0.258 131 A C 0.950 178.557 177.584 0.038 0.000 1.131 131 A CA 0.536 52.583 52.037 0.017 0.000 0.800 131 A CB 0.113 19.081 19.000 -0.054 0.000 1.086 131 A HN 0.902 nan 8.150 nan 0.000 0.508 132 H N -1.465 117.549 119.070 -0.093 0.000 3.058 132 H HA 0.279 4.835 4.556 -0.000 0.000 0.266 132 H C 0.256 175.448 175.328 -0.228 0.000 1.135 132 H CA 0.124 56.153 56.048 -0.031 0.000 1.174 132 H CB 0.300 30.174 29.762 0.187 0.000 1.581 132 H HN 0.677 nan 8.280 nan 0.000 0.553 133 K N 1.227 121.441 120.400 -0.310 0.000 2.440 133 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 133 K C 0.208 176.517 176.600 -0.485 0.000 1.025 133 K CA -0.041 56.052 56.287 -0.324 0.000 1.135 133 K CB 0.548 32.952 32.500 -0.160 0.000 0.856 133 K HN 0.181 nan 8.250 nan 0.000 0.502 134 I N -3.644 116.572 120.570 -0.589 0.000 3.966 134 I HA 0.165 4.335 4.170 -0.000 0.000 0.324 134 I C 0.978 176.958 176.117 -0.228 0.000 1.517 134 I CA -0.248 60.783 61.300 -0.449 0.000 1.117 134 I CB -0.539 37.281 38.000 -0.300 0.000 1.190 134 I HN -0.021 nan 8.210 nan 0.000 0.466 135 H N 2.632 121.681 119.070 -0.035 0.000 2.325 135 H HA -0.066 4.490 4.556 -0.000 0.000 0.293 135 H C 0.966 176.336 175.328 0.070 0.000 1.106 135 H CA 2.091 58.141 56.048 0.003 0.000 1.247 135 H CB -0.140 29.586 29.762 -0.060 0.000 1.359 135 H HN 0.480 nan 8.280 nan 0.000 0.488 136 R N 0.438 121.077 120.500 0.231 0.000 2.546 136 R HA 0.155 4.495 4.340 -0.000 0.000 0.320 136 R C 0.042 176.439 176.300 0.160 0.000 1.021 136 R CA -0.148 56.054 56.100 0.170 0.000 1.088 136 R CB 0.580 30.948 30.300 0.113 0.000 1.278 136 R HN 0.393 nan 8.270 nan 0.000 0.557 137 H N 1.590 120.689 119.070 0.047 0.000 2.607 137 H HA 0.071 4.627 4.556 -0.000 0.000 0.367 137 H C -1.217 174.183 175.328 0.119 0.000 1.181 137 H CA -1.500 54.581 56.048 0.056 0.000 1.402 137 H CB 1.515 31.286 29.762 0.014 0.000 1.474 137 H HN -0.053 nan 8.280 nan 0.000 0.596 138 P HA -0.040 nan 4.420 nan 0.000 0.223 138 P C 0.871 178.311 177.300 0.232 0.000 1.151 138 P CA 1.357 64.632 63.100 0.291 0.000 0.787 138 P CB 0.873 32.693 31.700 0.200 0.000 0.788 139 G N 0.024 108.925 108.800 0.169 0.000 2.545 139 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.240 139 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.240 139 G C -0.276 174.668 174.900 0.073 0.000 1.172 139 G CA 0.047 45.204 45.100 0.094 0.000 0.949 139 G HN 0.537 nan 8.290 nan 0.000 0.574 140 S N 0.138 115.860 115.700 0.038 0.000 2.610 140 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 140 S C 1.345 175.963 174.600 0.030 0.000 1.274 140 S CA 0.302 58.516 58.200 0.023 0.000 1.023 140 S CB 0.727 63.929 63.200 0.002 0.000 0.962 140 S HN 1.598 nan 8.310 nan 0.000 0.523 141 I N 0.637 121.214 120.570 0.011 0.000 4.225 141 I HA 0.603 4.773 4.170 -0.000 0.000 0.327 141 I C 0.467 176.544 176.117 -0.067 0.000 1.422 141 I CA -0.504 60.796 61.300 0.001 0.000 1.150 141 I CB 0.136 38.141 38.000 0.008 0.000 1.192 141 I HN 0.644 nan 8.210 nan 0.000 0.440 142 G N 0.693 109.447 108.800 -0.075 0.000 2.650 142 G HA2 0.432 4.392 3.960 -0.000 0.000 0.310 142 G HA3 0.432 4.392 3.960 -0.000 0.000 0.310 142 G C -1.529 173.321 174.900 -0.084 0.000 1.270 142 G CA -0.496 44.513 45.100 -0.151 0.000 0.810 142 G HN 0.252 nan 8.290 nan 0.000 0.493 143 N N -1.516 117.128 118.700 -0.093 0.000 2.677 143 N HA 0.534 5.274 4.740 -0.000 0.000 0.256 143 N C 0.777 176.263 175.510 -0.040 0.000 1.441 143 N CA -0.830 52.197 53.050 -0.038 0.000 0.902 143 N CB 0.902 39.382 38.487 -0.012 0.000 1.540 143 N HN 0.277 nan 8.380 nan 0.000 0.382 144 R N 0.397 120.879 120.500 -0.029 0.000 2.721 144 R HA 0.348 4.688 4.340 -0.000 0.000 0.104 144 R C 1.016 177.300 176.300 -0.027 0.000 1.052 144 R CA -0.489 55.596 56.100 -0.026 0.000 0.852 144 R CB -0.354 29.937 30.300 -0.015 0.000 0.799 144 R HN 0.123 nan 8.270 nan 0.000 0.373 145 K N 1.132 121.522 120.400 -0.017 0.000 2.160 145 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 145 K C 0.469 177.061 176.600 -0.014 0.000 1.047 145 K CA 1.497 57.775 56.287 -0.015 0.000 0.930 145 K CB -0.307 32.188 32.500 -0.009 0.000 0.720 145 K HN 0.609 nan 8.250 nan 0.000 0.450 146 T N -1.636 112.912 114.554 -0.010 0.000 2.848 146 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 146 T C -1.843 172.857 174.700 -0.000 0.000 0.995 146 T CA -1.645 60.453 62.100 -0.002 0.000 0.970 146 T CB 2.361 71.234 68.868 0.008 0.000 0.976 146 T HN -0.139 nan 8.240 nan 0.000 0.441 147 P HA 0.134 nan 4.420 nan 0.000 0.226 147 P C 1.150 178.430 177.300 -0.035 0.000 1.153 147 P CA 0.964 64.061 63.100 -0.006 0.000 0.777 147 P CB -0.491 31.215 31.700 0.011 0.000 0.794 148 G N 1.542 110.307 108.800 -0.057 0.000 2.295 148 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 148 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 148 G C 0.002 174.861 174.900 -0.068 0.000 1.055 148 G CA 0.361 45.428 45.100 -0.055 0.000 0.922 148 G HN 0.790 nan 8.290 nan 0.000 0.503 149 R N -2.911 117.521 120.500 -0.114 0.000 2.753 149 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 149 R C -1.168 175.000 176.300 -0.220 0.000 1.034 149 R CA -1.096 54.934 56.100 -0.117 0.000 0.869 149 R CB 0.700 30.958 30.300 -0.071 0.000 1.264 149 R HN 0.342 nan 8.270 nan 0.000 0.481 150 V N 2.433 122.239 119.914 -0.181 0.000 2.546 150 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 150 V C -0.449 175.543 176.094 -0.169 0.000 1.050 150 V CA -0.475 61.678 62.300 -0.247 0.000 0.981 150 V CB 0.600 32.347 31.823 -0.126 0.000 0.990 150 V HN 0.514 nan 8.190 nan 0.000 0.474 151 Y N 3.094 123.384 120.300 -0.017 0.000 2.650 151 Y HA 0.104 4.654 4.550 -0.000 0.000 0.331 151 Y C 0.779 176.664 175.900 -0.026 0.000 1.165 151 Y CA -0.413 57.674 58.100 -0.022 0.000 1.473 151 Y CB -0.173 38.270 38.460 -0.029 0.000 1.224 151 Y HN 0.567 nan 8.280 nan 0.000 0.533 152 K N 2.389 122.868 120.400 0.131 0.000 2.430 152 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 152 K C 1.041 177.671 176.600 0.051 0.000 1.063 152 K CA 1.194 57.520 56.287 0.064 0.000 1.071 152 K CB -0.452 32.077 32.500 0.047 0.000 0.899 152 K HN 0.913 nan 8.250 nan 0.000 0.473 153 G N 2.927 111.742 108.800 0.025 0.000 2.255 153 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.196 153 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.196 153 G C -0.271 174.599 174.900 -0.049 0.000 0.998 153 G CA -0.074 45.023 45.100 -0.006 0.000 0.656 153 G HN 0.687 nan 8.290 nan 0.000 0.490 154 K N 2.065 122.458 120.400 -0.011 0.000 2.511 154 K HA 0.187 4.507 4.320 -0.000 0.000 0.277 154 K C 0.551 177.056 176.600 -0.159 0.000 1.025 154 K CA 0.596 56.862 56.287 -0.035 0.000 1.112 154 K CB 0.159 32.668 32.500 0.015 0.000 0.859 154 K HN 0.357 nan 8.250 nan 0.000 0.485 155 K N 5.390 125.594 120.400 -0.325 0.000 2.349 155 K HA 0.175 4.495 4.320 -0.000 0.000 0.288 155 K C -0.046 176.300 176.600 -0.423 0.000 1.058 155 K CA 0.227 56.062 56.287 -0.753 0.000 0.953 155 K CB 0.656 32.225 32.500 -1.551 0.000 0.997 155 K HN 0.531 nan 8.250 nan 0.000 0.477 156 M N 0.950 120.457 119.600 -0.154 0.000 2.907 156 M HA 0.458 4.937 4.480 -0.000 0.000 0.282 156 M C -0.392 175.995 176.300 0.145 0.000 1.259 156 M CA -1.072 54.217 55.300 -0.019 0.000 0.753 156 M CB 1.476 34.087 32.600 0.018 0.000 1.744 156 M HN 0.594 nan 8.290 nan 0.000 0.434 157 A N 0.034 122.915 122.820 0.102 0.000 2.280 157 A HA 0.866 5.186 4.320 -0.000 0.000 0.268 157 A C 0.244 177.846 177.584 0.029 0.000 1.111 157 A CA 0.430 52.545 52.037 0.130 0.000 0.814 157 A CB 0.044 19.201 19.000 0.262 0.000 1.093 157 A HN 1.061 nan 8.150 nan 0.000 0.498 158 G N -1.646 107.046 108.800 -0.181 0.000 2.359 158 G HA2 0.344 4.304 3.960 -0.000 0.000 0.293 158 G HA3 0.344 4.304 3.960 -0.000 0.000 0.293 158 G C -0.799 173.872 174.900 -0.381 0.000 1.300 158 G CA -0.397 44.348 45.100 -0.591 0.000 0.888 158 G HN 1.255 nan 8.290 nan 0.000 0.541 159 H N -0.273 118.549 119.070 -0.413 0.000 3.064 159 H HA 0.282 4.838 4.556 -0.000 0.000 0.329 159 H C -1.171 174.134 175.328 -0.039 0.000 1.020 159 H CA 1.123 57.060 56.048 -0.185 0.000 1.402 159 H CB 0.280 29.951 29.762 -0.150 0.000 1.379 159 H HN 0.604 nan 8.280 nan 0.000 0.594 160 Y N 4.247 124.483 120.300 -0.106 0.000 2.386 160 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 160 Y C 0.124 175.980 175.900 -0.075 0.000 1.002 160 Y CA 0.471 58.520 58.100 -0.085 0.000 1.068 160 Y CB 0.966 39.301 38.460 -0.208 0.000 1.203 160 Y HN 1.061 nan 8.280 nan 0.000 0.443 161 G N 2.806 111.321 108.800 -0.475 0.000 2.660 161 G HA2 0.278 4.238 3.960 -0.000 0.000 0.247 161 G HA3 0.278 4.238 3.960 -0.000 0.000 0.247 161 G C 0.241 175.092 174.900 -0.082 0.000 1.328 161 G CA -0.057 44.773 45.100 -0.449 0.000 0.884 161 G HN 2.122 nan 8.290 nan 0.000 0.531 162 A N -1.018 121.746 122.820 -0.092 0.000 2.822 162 A HA 0.112 4.432 4.320 -0.000 0.000 0.287 162 A C 0.689 178.258 177.584 -0.024 0.000 1.479 162 A CA 3.383 55.414 52.037 -0.010 0.000 0.779 162 A CB -1.991 17.072 19.000 0.105 0.000 1.022 162 A HN 2.311 nan 8.150 nan 0.000 0.532 163 E N -1.310 118.847 120.200 -0.071 0.000 2.404 163 E HA 0.694 5.044 4.350 -0.000 0.000 0.264 163 E C 0.103 176.660 176.600 -0.071 0.000 0.946 163 E CA -1.364 54.991 56.400 -0.075 0.000 0.806 163 E CB 0.859 30.508 29.700 -0.084 0.000 1.334 163 E HN 0.417 nan 8.360 nan 0.000 0.429 164 R N 0.725 121.189 120.500 -0.060 0.000 2.442 164 R HA 0.321 4.661 4.340 -0.000 0.000 0.291 164 R C -1.227 175.042 176.300 -0.051 0.000 1.069 164 R CA -0.169 55.900 56.100 -0.051 0.000 1.022 164 R CB 0.520 30.796 30.300 -0.041 0.000 0.976 164 R HN 0.409 nan 8.270 nan 0.000 0.443 165 V N 2.986 122.869 119.914 -0.051 0.000 2.777 165 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 165 V C -0.677 175.392 176.094 -0.043 0.000 1.112 165 V CA -0.882 61.389 62.300 -0.049 0.000 0.917 165 V CB 2.341 34.126 31.823 -0.062 0.000 1.018 165 V HN 0.804 nan 8.190 nan 0.000 0.426 166 T N 3.403 117.936 114.554 -0.035 0.000 2.841 166 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 166 T C -0.675 174.006 174.700 -0.032 0.000 0.991 166 T CA -0.390 61.690 62.100 -0.034 0.000 0.966 166 T CB 1.727 70.579 68.868 -0.026 0.000 0.962 166 T HN 0.759 nan 8.240 nan 0.000 0.438 167 V N 5.487 125.378 119.914 -0.038 0.000 2.483 167 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 167 V C -0.643 175.427 176.094 -0.040 0.000 1.035 167 V CA -0.766 61.512 62.300 -0.037 0.000 0.896 167 V CB 1.153 32.951 31.823 -0.041 0.000 0.986 167 V HN 0.892 nan 8.190 nan 0.000 0.447 168 M N 4.448 124.027 119.600 -0.034 0.000 2.598 168 M HA 0.497 4.977 4.480 -0.000 0.000 0.317 168 M C 0.478 176.754 176.300 -0.039 0.000 1.201 168 M CA -0.649 54.630 55.300 -0.036 0.000 0.971 168 M CB 1.168 33.752 32.600 -0.025 0.000 1.657 168 M HN 0.858 nan 8.290 nan 0.000 0.470 169 N N 1.402 120.075 118.700 -0.044 0.000 2.696 169 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 169 N C -2.042 173.436 175.510 -0.054 0.000 1.031 169 N CA 0.192 53.215 53.050 -0.045 0.000 0.730 169 N CB -0.747 37.721 38.487 -0.031 0.000 0.894 169 N HN 0.412 nan 8.380 nan 0.000 0.544 170 L N 0.722 121.900 121.223 -0.075 0.000 2.334 170 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 170 L C 1.067 177.883 176.870 -0.091 0.000 1.075 170 L CA -0.120 54.672 54.840 -0.080 0.000 0.804 170 L CB 1.204 43.207 42.059 -0.093 0.000 1.174 170 L HN 0.249 nan 8.230 nan 0.000 0.438 171 E N 1.350 121.506 120.200 -0.073 0.000 2.354 171 E HA 0.217 4.567 4.350 -0.000 0.000 0.269 171 E C -1.158 175.389 176.600 -0.087 0.000 1.036 171 E CA -0.493 55.866 56.400 -0.068 0.000 0.876 171 E CB 1.128 30.800 29.700 -0.047 0.000 1.009 171 E HN 0.337 nan 8.360 nan 0.000 0.416 172 V N 6.068 125.930 119.914 -0.088 0.000 2.322 172 V HA 0.013 4.133 4.120 -0.000 0.000 0.258 172 V C 1.147 177.212 176.094 -0.047 0.000 1.074 172 V CA -0.252 61.991 62.300 -0.094 0.000 0.909 172 V CB 0.856 32.618 31.823 -0.101 0.000 1.090 172 V HN 0.613 nan 8.190 nan 0.000 0.486 173 V N 2.426 122.312 119.914 -0.046 0.000 2.809 173 V HA 0.043 4.163 4.120 -0.000 0.000 0.256 173 V C 0.617 176.703 176.094 -0.015 0.000 1.080 173 V CA 1.343 63.625 62.300 -0.030 0.000 1.102 173 V CB -0.551 31.249 31.823 -0.038 0.000 0.705 173 V HN 0.979 nan 8.190 nan 0.000 0.475 174 D N -2.449 117.944 120.400 -0.011 0.000 2.926 174 D HA 0.284 4.924 4.640 -0.000 0.000 0.272 174 D C -1.794 174.518 176.300 0.020 0.000 1.172 174 D CA -0.013 53.992 54.000 0.007 0.000 0.731 174 D CB 2.104 42.907 40.800 0.004 0.000 1.282 174 D HN -0.086 nan 8.370 nan 0.000 0.430 175 V N 1.930 121.865 119.914 0.035 0.000 2.612 175 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 175 V C -1.090 175.029 176.094 0.041 0.000 1.059 175 V CA -0.480 61.852 62.300 0.052 0.000 0.886 175 V CB 1.371 33.245 31.823 0.085 0.000 1.007 175 V HN 0.566 nan 8.190 nan 0.000 0.426 176 I N 9.737 130.330 120.570 0.038 0.000 2.479 176 I HA 0.380 4.550 4.170 -0.000 0.000 0.279 176 I C -1.257 174.879 176.117 0.031 0.000 1.102 176 I CA -1.803 59.515 61.300 0.030 0.000 1.196 176 I CB 1.826 39.840 38.000 0.024 0.000 1.427 176 I HN 0.524 nan 8.210 nan 0.000 0.503 177 P HA -0.235 nan 4.420 nan 0.000 0.218 177 P C 1.287 178.596 177.300 0.016 0.000 1.146 177 P CA 1.302 64.417 63.100 0.025 0.000 0.813 177 P CB 0.469 32.181 31.700 0.020 0.000 0.778 178 E N 0.853 121.061 120.200 0.015 0.000 2.118 178 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 178 E C 1.480 178.086 176.600 0.010 0.000 0.992 178 E CA 1.512 57.918 56.400 0.010 0.000 0.804 178 E CB -0.508 29.198 29.700 0.010 0.000 0.741 178 E HN 0.128 nan 8.360 nan 0.000 0.458 179 E N -0.669 119.540 120.200 0.015 0.000 2.603 179 E HA 0.227 4.577 4.350 -0.000 0.000 0.211 179 E C -0.604 176.011 176.600 0.024 0.000 0.995 179 E CA -0.000 56.410 56.400 0.016 0.000 0.990 179 E CB 0.315 30.026 29.700 0.018 0.000 1.036 179 E HN 0.178 nan 8.360 nan 0.000 0.475 180 N N 0.518 119.234 118.700 0.027 0.000 2.747 180 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 180 N C -0.990 174.557 175.510 0.061 0.000 1.107 180 N CA 0.424 53.498 53.050 0.041 0.000 0.707 180 N CB -0.831 37.673 38.487 0.030 0.000 1.054 180 N HN 0.133 nan 8.380 nan 0.000 0.555 181 L N 0.533 121.786 121.223 0.050 0.000 2.399 181 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 181 L C 0.287 177.190 176.870 0.055 0.000 1.114 181 L CA -0.351 54.519 54.840 0.049 0.000 0.804 181 L CB 1.100 43.178 42.059 0.032 0.000 1.146 181 L HN 0.214 nan 8.230 nan 0.000 0.451 182 L N 2.842 124.091 121.223 0.044 0.000 2.470 182 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 182 L C -1.560 175.306 176.870 -0.007 0.000 0.964 182 L CA -0.262 54.598 54.840 0.033 0.000 0.839 182 L CB 1.745 43.834 42.059 0.050 0.000 1.276 182 L HN 0.301 nan 8.230 nan 0.000 0.403 183 L N 5.840 127.050 121.223 -0.020 0.000 2.305 183 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 183 L C -0.323 176.510 176.870 -0.062 0.000 1.013 183 L CA -0.382 54.435 54.840 -0.038 0.000 0.819 183 L CB 1.829 43.871 42.059 -0.029 0.000 1.227 183 L HN 0.474 nan 8.230 nan 0.000 0.417 184 V N 0.139 120.009 119.914 -0.073 0.000 3.019 184 V HA 0.595 4.715 4.120 -0.000 0.000 0.317 184 V C 0.530 176.581 176.094 -0.072 0.000 1.094 184 V CA -1.163 61.084 62.300 -0.088 0.000 1.000 184 V CB 1.646 33.405 31.823 -0.107 0.000 1.060 184 V HN 0.472 nan 8.190 nan 0.000 0.443 185 K N 2.290 122.647 120.400 -0.070 0.000 2.620 185 K HA 0.224 4.544 4.320 -0.000 0.000 0.234 185 K C 0.961 177.527 176.600 -0.057 0.000 1.194 185 K CA 1.128 57.379 56.287 -0.060 0.000 1.186 185 K CB -0.947 31.521 32.500 -0.053 0.000 1.270 185 K HN 1.342 nan 8.250 nan 0.000 0.235 186 G N 1.203 109.968 108.800 -0.058 0.000 2.995 186 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.625 186 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.625 186 G C -0.323 174.547 174.900 -0.050 0.000 1.472 186 G CA 0.111 45.179 45.100 -0.053 0.000 0.998 186 G HN 1.061 nan 8.290 nan 0.000 0.556 187 A N -2.470 120.323 122.820 -0.046 0.000 1.641 187 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 187 A C 0.121 177.676 177.584 -0.048 0.000 1.300 187 A CA 0.930 52.941 52.037 -0.043 0.000 0.653 187 A CB -1.422 17.555 19.000 -0.037 0.000 1.164 187 A HN 2.309 nan 8.150 nan 0.000 0.206 188 V N 5.575 125.459 119.914 -0.050 0.000 2.623 188 V HA 0.634 4.753 4.120 -0.000 0.000 0.304 188 V C -1.732 174.329 176.094 -0.055 0.000 1.054 188 V CA -0.815 61.452 62.300 -0.055 0.000 0.882 188 V CB 2.303 34.090 31.823 -0.059 0.000 1.002 188 V HN 0.901 nan 8.190 nan 0.000 0.424 189 P HA 0.224 nan 4.420 nan 0.000 0.267 189 P C 0.241 177.503 177.300 -0.064 0.000 1.195 189 P CA 1.241 64.304 63.100 -0.063 0.000 0.773 189 P CB 0.514 32.175 31.700 -0.065 0.000 0.837 190 G N 1.725 110.484 108.800 -0.067 0.000 2.730 190 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.686 190 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.686 190 G C -3.091 171.776 174.900 -0.056 0.000 1.343 190 G CA -0.645 44.417 45.100 -0.064 0.000 0.826 190 G HN 0.640 nan 8.290 nan 0.000 0.582 191 P HA 0.244 nan 4.420 nan 0.000 0.278 191 P C 0.105 177.381 177.300 -0.040 0.000 1.258 191 P CA -0.657 62.417 63.100 -0.043 0.000 0.811 191 P CB 0.730 32.406 31.700 -0.039 0.000 1.063 192 N N -0.626 118.055 118.700 -0.032 0.000 2.441 192 N HA 0.265 5.005 4.740 -0.000 0.000 0.251 192 N C 1.116 176.609 175.510 -0.028 0.000 1.242 192 N CA 0.630 53.663 53.050 -0.028 0.000 0.898 192 N CB -0.198 38.276 38.487 -0.021 0.000 1.100 192 N HN 0.775 nan 8.380 nan 0.000 0.443 193 G N -0.023 108.761 108.800 -0.028 0.000 2.143 193 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.249 193 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.249 193 G C 0.302 175.176 174.900 -0.043 0.000 0.981 193 G CA -0.067 45.018 45.100 -0.026 0.000 0.665 193 G HN 0.852 nan 8.290 nan 0.000 0.528 194 G N -0.844 107.921 108.800 -0.059 0.000 2.434 194 G HA2 0.727 4.687 3.960 -0.000 0.000 0.330 194 G HA3 0.727 4.687 3.960 -0.000 0.000 0.330 194 G C -0.094 174.738 174.900 -0.114 0.000 1.155 194 G CA -0.345 44.710 45.100 -0.074 0.000 0.917 194 G HN 1.090 nan 8.290 nan 0.000 0.493 195 L N 1.650 122.796 121.223 -0.129 0.000 2.397 195 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 195 L C 0.120 176.900 176.870 -0.150 0.000 1.148 195 L CA -0.300 54.426 54.840 -0.190 0.000 0.825 195 L CB 1.414 43.371 42.059 -0.171 0.000 1.117 195 L HN 0.651 nan 8.230 nan 0.000 0.456 196 V N 4.681 124.493 119.914 -0.170 0.000 2.932 196 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 196 V C -0.712 175.327 176.094 -0.092 0.000 1.147 196 V CA -0.716 61.519 62.300 -0.109 0.000 0.951 196 V CB 1.545 33.314 31.823 -0.090 0.000 1.031 196 V HN 1.018 nan 8.190 nan 0.000 0.426 197 I N 3.094 123.634 120.570 -0.051 0.000 2.460 197 I HA 0.897 5.067 4.170 -0.000 0.000 0.298 197 I C -1.148 174.969 176.117 -0.000 0.000 0.989 197 I CA -0.844 60.451 61.300 -0.008 0.000 1.173 197 I CB 2.174 40.182 38.000 0.012 0.000 1.338 197 I HN 0.498 nan 8.210 nan 0.000 0.456 198 V N 6.766 126.706 119.914 0.044 0.000 2.376 198 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 198 V C 0.159 176.322 176.094 0.115 0.000 1.015 198 V CA -0.481 61.830 62.300 0.019 0.000 0.834 198 V CB 1.059 32.867 31.823 -0.024 0.000 1.001 198 V HN 0.820 nan 8.190 nan 0.000 0.428 199 R N 2.358 122.885 120.500 0.045 0.000 2.797 199 R HA 0.558 4.898 4.340 -0.000 0.000 0.251 199 R C -0.188 176.149 176.300 0.062 0.000 1.107 199 R CA -0.904 55.241 56.100 0.075 0.000 1.084 199 R CB 1.320 31.630 30.300 0.017 0.000 1.205 199 R HN 0.775 nan 8.270 nan 0.000 0.515 200 E N 1.026 121.275 120.200 0.082 0.000 2.331 200 E HA 0.033 4.383 4.350 -0.000 0.000 0.272 200 E C -0.422 176.181 176.600 0.005 0.000 1.036 200 E CA -0.273 56.171 56.400 0.072 0.000 0.864 200 E CB 1.238 30.983 29.700 0.074 0.000 1.035 200 E HN 0.463 nan 8.360 nan 0.000 0.408 201 T N 1.791 116.336 114.554 -0.014 0.000 2.791 201 T HA 0.090 4.440 4.350 -0.000 0.000 0.323 201 T C -0.361 174.334 174.700 -0.008 0.000 1.082 201 T CA -0.154 61.934 62.100 -0.020 0.000 1.084 201 T CB 0.208 69.059 68.868 -0.027 0.000 0.992 201 T HN 0.341 nan 8.240 nan 0.000 0.547 202 K N 2.383 122.777 120.400 -0.009 0.000 2.293 202 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 202 K C 0.312 176.910 176.600 -0.003 0.000 1.010 202 K CA -0.513 55.772 56.287 -0.003 0.000 0.875 202 K CB 1.362 33.861 32.500 -0.002 0.000 1.106 202 K HN 0.654 nan 8.250 nan 0.000 0.450 203 K N 1.002 121.402 120.400 -0.001 0.000 1.264 203 K HA 0.128 4.448 4.320 -0.000 0.000 0.080 203 K C 0.216 176.818 176.600 0.002 0.000 2.346 203 K CA 0.779 57.066 56.287 -0.000 0.000 1.000 203 K CB -0.695 31.803 32.500 -0.003 0.000 2.597 203 K HN 0.316 nan 8.250 nan 0.000 0.336 204 A N 0.591 123.413 122.820 0.003 0.000 1.865 204 A HA 0.875 5.195 4.320 -0.000 0.000 0.204 204 A C 0.596 178.185 177.584 0.008 0.000 1.791 204 A CA 0.894 52.934 52.037 0.006 0.000 1.067 204 A CB 0.539 19.542 19.000 0.006 0.000 1.069 204 A HN 1.046 nan 8.150 nan 0.000 0.556 205 A N 0.000 122.825 122.820 0.008 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486