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 1dt5_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.706 176.600 0.176 0.000 1.382 1 E CA 0.000 56.479 56.400 0.132 0.000 0.976 1 E CB 0.000 29.785 29.700 0.142 0.000 0.812 2 V N 0.067 120.097 119.914 0.193 0.000 3.103 2 V HA 0.826 4.946 4.120 0.000 0.000 0.318 2 V C 0.638 176.792 176.094 0.099 0.000 1.114 2 V CA -0.327 62.085 62.300 0.186 0.000 1.020 2 V CB 1.735 33.693 31.823 0.225 0.000 1.085 2 V HN 0.193 nan 8.190 nan 0.000 0.446 3 S N 0.741 116.474 115.700 0.054 0.000 2.596 3 S HA 0.150 4.620 4.470 0.000 0.000 0.260 3 S C 0.896 175.507 174.600 0.018 0.000 1.336 3 S CA 0.838 59.050 58.200 0.021 0.000 0.993 3 S CB 0.995 64.199 63.200 0.006 0.000 0.923 3 S HN 1.036 nan 8.310 nan 0.000 0.567 4 Q N 0.476 120.280 119.800 0.006 0.000 2.172 4 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 4 Q C 1.525 177.546 176.000 0.035 0.000 0.964 4 Q CA 2.230 58.045 55.803 0.020 0.000 0.855 4 Q CB -0.622 28.102 28.738 -0.023 0.000 0.918 4 Q HN 0.956 nan 8.270 nan 0.000 0.444 5 D N -1.102 119.285 120.400 -0.022 0.000 2.117 5 D HA -0.157 4.483 4.640 0.000 0.000 0.198 5 D C 1.614 177.827 176.300 -0.146 0.000 0.982 5 D CA 0.909 54.873 54.000 -0.061 0.000 0.828 5 D CB -0.089 40.680 40.800 -0.051 0.000 0.967 5 D HN 0.319 nan 8.370 nan 0.000 0.464 6 L N -0.344 120.749 121.223 -0.216 0.000 2.093 6 L HA 0.037 4.378 4.340 0.000 0.000 0.208 6 L C 1.888 178.313 176.870 -0.741 0.000 1.085 6 L CA 1.309 55.830 54.840 -0.532 0.000 0.755 6 L CB -0.886 40.851 42.059 -0.538 0.000 0.904 6 L HN 0.180 nan 8.230 nan 0.000 0.435 7 F N 0.242 119.933 119.950 -0.431 0.000 2.102 7 F HA -0.250 4.277 4.527 0.000 0.000 0.298 7 F C 2.254 177.916 175.800 -0.230 0.000 1.105 7 F CA 1.846 59.719 58.000 -0.212 0.000 1.239 7 F CB -0.313 38.668 39.000 -0.033 0.000 0.991 7 F HN 0.212 nan 8.300 nan 0.000 0.474 8 N N 0.388 119.006 118.700 -0.137 0.000 2.244 8 N HA -0.156 4.584 4.740 0.000 0.000 0.183 8 N C 1.751 177.015 175.510 -0.410 0.000 1.016 8 N CA 1.351 54.249 53.050 -0.254 0.000 0.866 8 N CB -0.432 37.992 38.487 -0.104 0.000 0.980 8 N HN 0.567 nan 8.380 nan 0.000 0.430 9 Q N -0.545 119.035 119.800 -0.368 0.000 2.123 9 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 9 Q C 1.416 177.221 176.000 -0.324 0.000 0.966 9 Q CA 0.749 56.329 55.803 -0.372 0.000 0.845 9 Q CB -0.068 28.591 28.738 -0.133 0.000 0.907 9 Q HN 0.269 nan 8.270 nan 0.000 0.439 10 F N 1.254 120.962 119.950 -0.403 0.000 2.146 10 F HA -0.140 4.387 4.527 0.000 0.000 0.298 10 F C 2.146 177.443 175.800 -0.838 0.000 1.096 10 F CA 1.058 58.863 58.000 -0.325 0.000 1.275 10 F CB -1.033 37.895 39.000 -0.120 0.000 1.008 10 F HN 0.151 nan 8.300 nan 0.000 0.480 11 N N 0.567 118.571 118.700 -1.160 0.000 2.142 11 N HA -0.161 4.579 4.740 0.000 0.000 0.186 11 N C 1.787 176.833 175.510 -0.773 0.000 1.023 11 N CA 0.816 53.062 53.050 -1.340 0.000 0.852 11 N CB -0.283 37.504 38.487 -1.167 0.000 0.998 11 N HN 0.169 nan 8.380 nan 0.000 0.424 12 L N -0.573 120.237 121.223 -0.688 0.000 2.027 12 L HA 0.078 4.418 4.340 0.000 0.000 0.206 12 L C 1.457 177.967 176.870 -0.600 0.000 1.074 12 L CA 1.619 56.047 54.840 -0.687 0.000 0.745 12 L CB -0.826 40.747 42.059 -0.811 0.000 0.898 12 L HN 0.101 nan 8.230 nan 0.000 0.433 13 F N -0.055 119.736 119.950 -0.265 0.000 2.407 13 F HA 0.032 4.559 4.527 0.000 0.000 0.299 13 F C 2.471 178.153 175.800 -0.196 0.000 1.097 13 F CA 0.704 58.641 58.000 -0.106 0.000 1.422 13 F CB -1.456 37.366 39.000 -0.297 0.000 1.067 13 F HN 0.183 nan 8.300 nan 0.000 0.539 14 A N 0.049 122.606 122.820 -0.437 0.000 1.908 14 A HA -0.240 4.080 4.320 0.000 0.000 0.218 14 A C 2.193 179.508 177.584 -0.448 0.000 1.181 14 A CA 1.734 53.238 52.037 -0.888 0.000 0.627 14 A CB -0.704 17.867 19.000 -0.715 0.000 0.818 14 A HN 0.453 nan 8.150 nan 0.000 0.445 15 Q N -2.066 117.517 119.800 -0.361 0.000 2.172 15 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 15 Q C 1.886 177.771 176.000 -0.192 0.000 0.964 15 Q CA 1.265 56.889 55.803 -0.299 0.000 0.855 15 Q CB -0.274 28.244 28.738 -0.367 0.000 0.918 15 Q HN 0.793 nan 8.270 nan 0.000 0.444 16 Y N 1.031 121.278 120.300 -0.090 0.000 2.165 16 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 16 Y C 2.694 178.625 175.900 0.052 0.000 1.155 16 Y CA 1.455 59.601 58.100 0.076 0.000 1.164 16 Y CB -0.250 38.309 38.460 0.165 0.000 0.978 16 Y HN 0.025 nan 8.280 nan 0.000 0.513 17 S N -0.411 115.363 115.700 0.124 0.000 2.356 17 S HA -0.224 4.246 4.470 0.000 0.000 0.223 17 S C 2.351 177.013 174.600 0.103 0.000 1.032 17 S CA 1.029 59.273 58.200 0.074 0.000 1.005 17 S CB -0.741 62.477 63.200 0.031 0.000 0.867 17 S HN 0.522 nan 8.310 nan 0.000 0.449 18 A N 1.580 124.405 122.820 0.009 0.000 1.940 18 A HA 0.032 4.352 4.320 0.000 0.000 0.219 18 A C 2.323 179.992 177.584 0.142 0.000 1.176 18 A CA 1.770 53.832 52.037 0.041 0.000 0.631 18 A CB -1.056 17.865 19.000 -0.131 0.000 0.814 18 A HN 0.530 nan 8.150 nan 0.000 0.446 19 A N -0.327 122.568 122.820 0.125 0.000 2.019 19 A HA 0.187 4.507 4.320 0.000 0.000 0.219 19 A C 2.321 180.093 177.584 0.314 0.000 1.164 19 A CA 1.760 53.908 52.037 0.186 0.000 0.644 19 A CB -0.772 18.333 19.000 0.174 0.000 0.805 19 A HN 1.097 nan 8.150 nan 0.000 0.449 20 A N -1.850 121.133 122.820 0.272 0.000 2.172 20 A HA 0.043 4.363 4.320 0.000 0.000 0.216 20 A C 1.806 179.355 177.584 -0.059 0.000 1.154 20 A CA 1.046 53.135 52.037 0.086 0.000 0.701 20 A CB -0.651 18.228 19.000 -0.201 0.000 0.789 20 A HN 0.615 nan 8.150 nan 0.000 0.465 21 Y N -0.560 119.765 120.300 0.042 0.000 2.475 21 Y HA -0.001 4.549 4.550 0.000 0.000 0.289 21 Y C 1.261 177.171 175.900 0.016 0.000 1.121 21 Y CA -0.322 57.788 58.100 0.017 0.000 1.257 21 Y CB -0.435 38.023 38.460 -0.003 0.000 1.026 21 Y HN 0.247 nan 8.280 nan 0.000 0.555 22 c N 1.360 120.053 118.600 0.156 0.000 2.648 22 c HA 0.202 4.772 4.570 0.000 0.000 0.415 22 c C 2.277 176.397 174.090 0.050 0.000 1.366 22 c CA -0.285 56.095 56.329 0.085 0.000 1.756 22 c CB 0.123 42.666 42.510 0.056 0.000 2.549 22 c HN 0.762 nan 8.230 nan 0.000 0.597 23 G N 2.677 111.495 108.800 0.029 0.000 2.475 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 23 G C 1.644 176.523 174.900 -0.036 0.000 1.125 23 G CA 1.086 46.184 45.100 -0.004 0.000 0.755 23 G HN 0.902 nan 8.290 nan 0.000 0.565 24 K N 0.501 120.884 120.400 -0.029 0.000 2.152 24 K HA -0.102 4.218 4.320 0.000 0.000 0.206 24 K C 1.663 178.198 176.600 -0.108 0.000 1.048 24 K CA 1.459 57.709 56.287 -0.061 0.000 0.933 24 K CB -0.210 32.273 32.500 -0.028 0.000 0.721 24 K HN 0.155 nan 8.250 nan 0.000 0.447 25 N N 0.895 119.587 118.700 -0.014 0.000 2.521 25 N HA -0.032 4.708 4.740 0.000 0.000 0.188 25 N C 0.081 175.557 175.510 -0.058 0.000 1.146 25 N CA 0.729 53.827 53.050 0.081 0.000 0.893 25 N CB 0.048 38.661 38.487 0.209 0.000 0.975 25 N HN 0.496 nan 8.380 nan 0.000 0.451 26 N N -0.474 118.131 118.700 -0.159 0.000 2.348 26 N HA 0.051 4.791 4.740 0.000 0.000 0.183 26 N C -0.631 174.715 175.510 -0.273 0.000 1.094 26 N CA 0.199 53.119 53.050 -0.217 0.000 0.885 26 N CB 0.723 39.117 38.487 -0.156 0.000 1.065 26 N HN -0.071 nan 8.380 nan 0.000 0.472 27 D N 0.575 120.808 120.400 -0.278 0.000 2.621 27 D HA 0.344 4.984 4.640 0.000 0.000 0.274 27 D C -1.190 174.917 176.300 -0.322 0.000 1.215 27 D CA 0.018 53.859 54.000 -0.265 0.000 0.810 27 D CB 0.965 41.671 40.800 -0.156 0.000 1.248 27 D HN 0.158 nan 8.370 nan 0.000 0.517 28 A N 1.421 123.919 122.820 -0.537 0.000 2.356 28 A HA 0.817 5.137 4.320 0.000 0.000 0.323 28 A C -2.548 174.787 177.584 -0.416 0.000 1.119 28 A CA -1.483 50.220 52.037 -0.557 0.000 0.790 28 A CB 1.026 19.408 19.000 -1.030 0.000 1.273 28 A HN 0.021 nan 8.150 nan 0.000 0.452 29 P HA 0.345 nan 4.420 nan 0.000 0.268 29 P C 0.043 177.329 177.300 -0.023 0.000 1.204 29 P CA 0.176 63.221 63.100 -0.092 0.000 0.768 29 P CB 0.648 32.322 31.700 -0.043 0.000 0.842 30 A N 2.956 125.804 122.820 0.047 0.000 2.507 30 A HA 0.417 4.737 4.320 0.000 0.000 0.235 30 A C 1.649 179.310 177.584 0.128 0.000 1.070 30 A CA 0.729 52.851 52.037 0.141 0.000 0.768 30 A CB -1.139 17.945 19.000 0.141 0.000 1.011 30 A HN 0.888 nan 8.150 nan 0.000 0.502 31 G N 0.489 109.377 108.800 0.146 0.000 2.267 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 31 G C 0.642 175.601 174.900 0.099 0.000 0.998 31 G CA 0.815 45.975 45.100 0.101 0.000 0.620 31 G HN 1.192 nan 8.290 nan 0.000 0.529 32 T N 1.449 116.096 114.554 0.155 0.000 2.882 32 T HA 0.461 4.811 4.350 0.000 0.000 0.287 32 T C 0.651 175.448 174.700 0.162 0.000 1.014 32 T CA 0.188 62.382 62.100 0.158 0.000 1.049 32 T CB 0.587 69.549 68.868 0.156 0.000 1.001 32 T HN 0.720 nan 8.240 nan 0.000 0.525 33 N N 1.436 120.178 118.700 0.069 0.000 2.499 33 N HA 0.329 5.069 4.740 0.000 0.000 0.281 33 N C -0.614 174.841 175.510 -0.091 0.000 1.098 33 N CA -0.698 52.321 53.050 -0.051 0.000 0.979 33 N CB 0.625 39.079 38.487 -0.054 0.000 1.121 33 N HN 0.460 nan 8.380 nan 0.000 0.466 34 I N 1.897 122.240 120.570 -0.377 0.000 2.471 34 I HA 0.089 4.259 4.170 0.000 0.000 0.286 34 I C 0.527 176.497 176.117 -0.245 0.000 1.079 34 I CA 0.028 61.040 61.300 -0.479 0.000 1.398 34 I CB 0.382 37.879 38.000 -0.838 0.000 1.403 34 I HN 0.719 nan 8.210 nan 0.000 0.530 35 T N 2.273 116.744 114.554 -0.138 0.000 2.864 35 T HA 0.687 5.037 4.350 0.000 0.000 0.299 35 T C -0.882 173.772 174.700 -0.077 0.000 1.166 35 T CA -0.774 61.261 62.100 -0.108 0.000 1.007 35 T CB 1.754 70.583 68.868 -0.065 0.000 1.219 35 T HN 0.553 nan 8.240 nan 0.000 0.506 36 c N 1.925 120.481 118.600 -0.075 0.000 2.698 36 c HA 0.809 5.379 4.570 0.000 0.000 0.309 36 c C 0.712 174.776 174.090 -0.043 0.000 1.186 36 c CA -0.818 55.481 56.329 -0.050 0.000 1.474 36 c CB 1.414 43.885 42.510 -0.064 0.000 2.020 36 c HN 1.190 nan 8.230 nan 0.000 0.474 37 T N -0.793 113.745 114.554 -0.026 0.000 2.899 37 T HA 0.512 4.862 4.350 0.000 0.000 0.295 37 T C 1.143 175.827 174.700 -0.026 0.000 1.033 37 T CA 0.681 62.767 62.100 -0.022 0.000 1.084 37 T CB 0.989 69.850 68.868 -0.011 0.000 0.979 37 T HN 2.203 nan 8.240 nan 0.000 0.532 38 G N 1.899 110.684 108.800 -0.025 0.000 2.157 38 G HA2 -0.343 3.617 3.960 0.000 0.000 0.248 38 G HA3 -0.343 3.617 3.960 0.000 0.000 0.248 38 G C 0.423 175.303 174.900 -0.034 0.000 0.979 38 G CA 0.454 45.540 45.100 -0.024 0.000 0.650 38 G HN 1.634 nan 8.290 nan 0.000 0.529 39 N N -1.898 116.775 118.700 -0.046 0.000 2.754 39 N HA -0.116 4.624 4.740 0.000 0.000 0.248 39 N C 1.427 176.888 175.510 -0.081 0.000 1.093 39 N CA 2.158 55.172 53.050 -0.061 0.000 0.699 39 N CB -1.198 37.262 38.487 -0.045 0.000 1.016 39 N HN 1.674 nan 8.380 nan 0.000 0.552 40 A N -0.605 122.162 122.820 -0.088 0.000 2.067 40 A HA 0.150 4.470 4.320 0.000 0.000 0.217 40 A C 1.410 178.903 177.584 -0.152 0.000 1.156 40 A CA 1.174 53.144 52.037 -0.113 0.000 0.683 40 A CB -0.187 18.761 19.000 -0.087 0.000 0.808 40 A HN 1.219 nan 8.150 nan 0.000 0.455 41 c N -3.757 114.748 118.600 -0.157 0.000 3.421 41 c HA 0.504 5.074 4.570 0.000 0.000 0.194 41 c C -1.655 172.303 174.090 -0.221 0.000 1.418 41 c CA -1.334 54.865 56.329 -0.216 0.000 1.226 41 c CB 0.395 42.770 42.510 -0.224 0.000 1.875 41 c HN 0.243 nan 8.230 nan 0.000 0.561 42 P HA -0.111 nan 4.420 nan 0.000 0.216 42 P C 1.579 178.758 177.300 -0.202 0.000 1.153 42 P CA 1.871 64.871 63.100 -0.168 0.000 0.848 42 P CB 0.268 31.889 31.700 -0.132 0.000 0.787 43 E N -0.156 119.897 120.200 -0.246 0.000 2.153 43 E HA -0.081 4.269 4.350 0.000 0.000 0.194 43 E C 2.132 178.536 176.600 -0.327 0.000 0.988 43 E CA 0.848 57.083 56.400 -0.274 0.000 0.811 43 E CB -0.812 28.696 29.700 -0.320 0.000 0.746 43 E HN 0.153 nan 8.360 nan 0.000 0.466 44 V N 1.418 121.081 119.914 -0.419 0.000 2.453 44 V HA -0.188 3.932 4.120 0.000 0.000 0.247 44 V C 2.143 178.053 176.094 -0.307 0.000 1.048 44 V CA 1.487 63.488 62.300 -0.499 0.000 1.049 44 V CB -0.413 30.993 31.823 -0.694 0.000 0.672 44 V HN 0.208 nan 8.190 nan 0.000 0.457 45 E N 0.364 120.414 120.200 -0.250 0.000 2.072 45 E HA -0.271 4.079 4.350 0.000 0.000 0.191 45 E C 2.212 178.724 176.600 -0.147 0.000 0.985 45 E CA 1.332 57.624 56.400 -0.180 0.000 0.801 45 E CB -0.140 29.469 29.700 -0.153 0.000 0.750 45 E HN 0.535 nan 8.360 nan 0.000 0.452 46 K N 1.051 121.361 120.400 -0.150 0.000 2.209 46 K HA -0.064 4.256 4.320 0.000 0.000 0.204 46 K C 0.536 177.068 176.600 -0.114 0.000 1.048 46 K CA 0.860 57.074 56.287 -0.122 0.000 0.940 46 K CB 0.083 32.508 32.500 -0.125 0.000 0.729 46 K HN 0.036 nan 8.250 nan 0.000 0.451 47 A N 0.995 123.736 122.820 -0.130 0.000 2.264 47 A HA 0.160 4.480 4.320 0.000 0.000 0.304 47 A C -0.870 176.663 177.584 -0.086 0.000 1.100 47 A CA -0.457 51.519 52.037 -0.102 0.000 0.839 47 A CB 0.747 19.686 19.000 -0.102 0.000 1.121 47 A HN 0.358 nan 8.150 nan 0.000 0.496 48 D N 0.723 121.087 120.400 -0.061 0.000 2.508 48 D HA 0.437 5.077 4.640 0.000 0.000 0.224 48 D C -0.060 176.209 176.300 -0.052 0.000 1.171 48 D CA 0.365 54.335 54.000 -0.050 0.000 1.006 48 D CB -0.158 40.626 40.800 -0.026 0.000 1.073 48 D HN 0.637 nan 8.370 nan 0.000 0.513 49 A N 3.136 125.903 122.820 -0.087 0.000 2.271 49 A HA 0.657 4.977 4.320 0.000 0.000 0.317 49 A C 0.198 177.671 177.584 -0.185 0.000 1.245 49 A CA -0.596 51.381 52.037 -0.099 0.000 0.857 49 A CB 0.756 19.710 19.000 -0.077 0.000 1.175 49 A HN 0.498 nan 8.150 nan 0.000 0.512 50 T N -0.914 113.539 114.554 -0.167 0.000 2.916 50 T HA 0.701 5.051 4.350 0.000 0.000 0.292 50 T C -0.495 174.060 174.700 -0.242 0.000 1.064 50 T CA -0.621 61.364 62.100 -0.192 0.000 1.011 50 T CB 0.742 69.590 68.868 -0.034 0.000 1.152 50 T HN 0.217 nan 8.240 nan 0.000 0.510 51 F N 1.300 121.222 119.950 -0.048 0.000 2.504 51 F HA 0.348 4.875 4.527 0.000 0.000 0.369 51 F C 1.348 177.185 175.800 0.062 0.000 1.082 51 F CA -0.738 57.252 58.000 -0.016 0.000 1.216 51 F CB 0.305 39.276 39.000 -0.049 0.000 1.108 51 F HN 0.445 nan 8.300 nan 0.000 0.554 52 L N 2.785 124.178 121.223 0.284 0.000 2.130 52 L HA 0.028 4.368 4.340 0.000 0.000 0.200 52 L C -0.440 176.653 176.870 0.371 0.000 1.075 52 L CA 0.578 55.577 54.840 0.264 0.000 0.768 52 L CB 0.054 42.241 42.059 0.214 0.000 0.933 52 L HN 0.512 nan 8.230 nan 0.000 0.451 53 Y N -1.109 119.353 120.300 0.269 0.000 2.562 53 Y HA 0.524 5.074 4.550 0.000 0.000 0.345 53 Y C -0.888 175.209 175.900 0.328 0.000 1.045 53 Y CA -1.371 56.884 58.100 0.258 0.000 1.028 53 Y CB 2.123 40.728 38.460 0.242 0.000 1.297 53 Y HN -0.290 nan 8.280 nan 0.000 0.463 54 S N 4.967 120.395 115.700 -0.453 0.000 2.547 54 S HA 0.833 5.303 4.470 0.000 0.000 0.281 54 S C -1.827 172.409 174.600 -0.605 0.000 1.118 54 S CA -0.480 57.446 58.200 -0.456 0.000 0.947 54 S CB 0.423 63.331 63.200 -0.487 0.000 1.053 54 S HN 0.536 nan 8.310 nan 0.000 0.482 55 F N 1.150 120.855 119.950 -0.409 0.000 2.619 55 F HA 0.828 5.356 4.527 0.000 0.000 0.308 55 F C -0.801 174.920 175.800 -0.131 0.000 1.097 55 F CA -0.850 56.967 58.000 -0.305 0.000 0.953 55 F CB 1.401 40.253 39.000 -0.247 0.000 1.287 55 F HN 0.488 nan 8.300 nan 0.000 0.446 56 E N 1.500 121.750 120.200 0.083 0.000 2.291 56 E HA 0.327 4.677 4.350 0.000 0.000 0.276 56 E C -1.431 175.217 176.600 0.081 0.000 0.896 56 E CA -0.542 55.879 56.400 0.034 0.000 0.774 56 E CB 1.161 30.841 29.700 -0.033 0.000 1.227 56 E HN 0.712 nan 8.360 nan 0.000 0.413 57 D N 1.775 122.229 120.400 0.090 0.000 2.689 57 D HA -0.147 4.493 4.640 0.000 0.000 0.237 57 D C -0.793 175.566 176.300 0.098 0.000 1.148 57 D CA 1.071 55.122 54.000 0.086 0.000 0.656 57 D CB -1.258 39.576 40.800 0.057 0.000 1.050 57 D HN 0.226 nan 8.370 nan 0.000 0.426 58 S N -1.026 114.757 115.700 0.138 0.000 2.617 58 S HA 0.575 5.045 4.470 0.000 0.000 0.269 58 S C 1.608 176.255 174.600 0.079 0.000 1.292 58 S CA -0.016 58.252 58.200 0.113 0.000 1.010 58 S CB 1.571 64.850 63.200 0.131 0.000 0.944 58 S HN 0.631 nan 8.310 nan 0.000 0.536 59 G N 1.477 110.302 108.800 0.042 0.000 2.648 59 G HA2 -0.289 3.671 3.960 0.000 0.000 0.357 59 G HA3 -0.289 3.671 3.960 0.000 0.000 0.357 59 G C 0.993 175.917 174.900 0.041 0.000 1.342 59 G CA 0.728 45.842 45.100 0.023 0.000 0.978 59 G HN 0.699 nan 8.290 nan 0.000 0.532 60 V N 0.971 120.911 119.914 0.043 0.000 2.878 60 V HA 0.332 4.452 4.120 0.000 0.000 0.250 60 V C 2.426 178.574 176.094 0.089 0.000 1.075 60 V CA 2.160 64.494 62.300 0.057 0.000 1.096 60 V CB 0.457 32.307 31.823 0.045 0.000 0.724 60 V HN 1.228 nan 8.190 nan 0.000 0.467 61 G N -0.929 107.940 108.800 0.115 0.000 3.899 61 G HA2 0.210 4.170 3.960 0.000 0.000 0.293 61 G HA3 0.210 4.170 3.960 0.000 0.000 0.293 61 G C -0.263 174.714 174.900 0.128 0.000 1.054 61 G CA -0.111 45.074 45.100 0.142 0.000 0.846 61 G HN 0.381 nan 8.290 nan 0.000 0.525 62 D N 0.097 120.564 120.400 0.111 0.000 2.697 62 D HA -0.156 4.484 4.640 0.000 0.000 0.238 62 D C 0.767 177.146 176.300 0.131 0.000 1.152 62 D CA 0.514 54.577 54.000 0.105 0.000 0.666 62 D CB -1.617 39.235 40.800 0.086 0.000 1.037 62 D HN 0.239 nan 8.370 nan 0.000 0.423 63 V N 0.610 120.630 119.914 0.176 0.000 2.540 63 V HA 0.163 4.283 4.120 0.000 0.000 0.297 63 V C 1.164 177.478 176.094 0.367 0.000 1.024 63 V CA 0.699 63.166 62.300 0.280 0.000 1.105 63 V CB 1.125 33.130 31.823 0.304 0.000 0.938 63 V HN 0.250 nan 8.190 nan 0.000 0.482 64 T N 3.605 118.337 114.554 0.297 0.000 2.912 64 T HA 0.818 5.168 4.350 0.000 0.000 0.299 64 T C 0.258 174.844 174.700 -0.191 0.000 1.052 64 T CA 0.180 62.320 62.100 0.068 0.000 0.996 64 T CB 1.907 70.757 68.868 -0.031 0.000 1.070 64 T HN 1.215 nan 8.240 nan 0.000 0.465 65 G N 1.660 109.984 108.800 -0.793 0.000 2.367 65 G HA2 0.491 4.451 3.960 0.000 0.000 0.272 65 G HA3 0.491 4.451 3.960 0.000 0.000 0.272 65 G C -2.271 171.884 174.900 -1.241 0.000 1.271 65 G CA -0.553 44.007 45.100 -0.899 0.000 0.893 65 G HN 0.994 nan 8.290 nan 0.000 0.485 66 F N -1.670 117.820 119.950 -0.766 0.000 2.654 66 F HA 0.826 5.353 4.527 0.000 0.000 0.308 66 F C -1.546 174.250 175.800 -0.008 0.000 1.108 66 F CA -1.567 56.243 58.000 -0.316 0.000 0.957 66 F CB 1.671 40.714 39.000 0.072 0.000 1.309 66 F HN 0.671 nan 8.300 nan 0.000 0.446 67 L N 3.188 124.675 121.223 0.441 0.000 2.265 67 L HA 0.897 5.237 4.340 0.000 0.000 0.289 67 L C -0.514 176.575 176.870 0.365 0.000 1.033 67 L CA -0.697 54.339 54.840 0.326 0.000 0.814 67 L CB 0.451 42.712 42.059 0.336 0.000 1.203 67 L HN 1.027 nan 8.230 nan 0.000 0.423 68 A N 4.720 127.711 122.820 0.286 0.000 2.311 68 A HA 0.769 5.089 4.320 0.000 0.000 0.334 68 A C -1.374 176.250 177.584 0.066 0.000 1.139 68 A CA -0.634 51.492 52.037 0.148 0.000 0.830 68 A CB 1.223 20.339 19.000 0.193 0.000 1.234 68 A HN 0.703 nan 8.150 nan 0.000 0.483 69 L N 1.046 122.281 121.223 0.019 0.000 2.313 69 L HA 0.593 4.933 4.340 0.000 0.000 0.283 69 L C -1.176 175.705 176.870 0.018 0.000 1.013 69 L CA -0.126 54.719 54.840 0.009 0.000 0.816 69 L CB 1.627 43.668 42.059 -0.030 0.000 1.236 69 L HN 0.656 nan 8.230 nan 0.000 0.419 70 D N 3.273 123.686 120.400 0.022 0.000 2.454 70 D HA 0.259 4.899 4.640 0.000 0.000 0.247 70 D C 0.157 176.395 176.300 -0.103 0.000 1.129 70 D CA -0.176 53.816 54.000 -0.014 0.000 0.877 70 D CB 0.821 41.638 40.800 0.028 0.000 1.082 70 D HN 0.544 nan 8.370 nan 0.000 0.537 71 N N 1.445 120.128 118.700 -0.028 0.000 2.216 71 N HA -0.098 4.642 4.740 0.000 0.000 0.183 71 N C 1.368 176.819 175.510 -0.098 0.000 1.017 71 N CA 0.934 53.970 53.050 -0.023 0.000 0.861 71 N CB 0.187 38.717 38.487 0.071 0.000 0.986 71 N HN 0.397 nan 8.380 nan 0.000 0.428 72 T N 1.722 116.226 114.554 -0.082 0.000 2.708 72 T HA -0.034 4.316 4.350 0.000 0.000 0.266 72 T C 1.457 176.088 174.700 -0.115 0.000 1.037 72 T CA 1.018 63.069 62.100 -0.083 0.000 1.146 72 T CB -0.036 68.786 68.868 -0.076 0.000 0.865 72 T HN 0.281 nan 8.240 nan 0.000 0.435 73 N N 0.415 119.031 118.700 -0.140 0.000 2.325 73 N HA 0.091 4.831 4.740 0.000 0.000 0.182 73 N C -0.195 175.174 175.510 -0.236 0.000 1.088 73 N CA 0.176 53.139 53.050 -0.146 0.000 0.879 73 N CB 0.273 38.697 38.487 -0.105 0.000 0.983 73 N HN 0.411 nan 8.380 nan 0.000 0.471 74 K N 0.690 120.827 120.400 -0.438 0.000 3.353 74 K HA -0.132 4.188 4.320 0.000 0.000 0.272 74 K C -1.044 175.147 176.600 -0.683 0.000 1.071 74 K CA 0.429 56.136 56.287 -0.968 0.000 0.789 74 K CB -1.589 30.522 32.500 -0.647 0.000 1.325 74 K HN 0.221 nan 8.250 nan 0.000 0.464 75 L N 1.031 122.003 121.223 -0.419 0.000 2.381 75 L HA 0.602 4.942 4.340 0.000 0.000 0.268 75 L C 0.180 177.082 176.870 0.054 0.000 0.997 75 L CA -1.125 53.665 54.840 -0.083 0.000 0.818 75 L CB 1.869 43.929 42.059 0.002 0.000 1.310 75 L HN 0.091 nan 8.230 nan 0.000 0.416 76 I N 2.899 123.532 120.570 0.104 0.000 2.354 76 I HA 0.304 4.474 4.170 0.000 0.000 0.286 76 I C -0.647 175.507 176.117 0.061 0.000 1.007 76 I CA -0.552 60.808 61.300 0.100 0.000 1.167 76 I CB 1.733 39.804 38.000 0.118 0.000 1.320 76 I HN 0.178 nan 8.210 nan 0.000 0.458 77 V N 7.383 127.294 119.914 -0.006 0.000 2.347 77 V HA 0.319 4.439 4.120 0.000 0.000 0.280 77 V C -0.309 175.737 176.094 -0.079 0.000 1.021 77 V CA -0.650 61.590 62.300 -0.100 0.000 0.847 77 V CB 1.753 33.318 31.823 -0.430 0.000 0.990 77 V HN 0.387 nan 8.190 nan 0.000 0.444 78 L N 5.071 126.251 121.223 -0.071 0.000 2.276 78 L HA 0.600 4.940 4.340 0.000 0.000 0.286 78 L C 0.146 176.749 176.870 -0.444 0.000 1.024 78 L CA 0.519 55.182 54.840 -0.294 0.000 0.826 78 L CB 1.477 43.206 42.059 -0.549 0.000 1.211 78 L HN 0.623 nan 8.230 nan 0.000 0.422 79 S N 5.275 120.574 115.700 -0.669 0.000 2.498 79 S HA 0.634 5.104 4.470 0.000 0.000 0.324 79 S C -0.737 173.481 174.600 -0.637 0.000 1.071 79 S CA -0.428 57.369 58.200 -0.671 0.000 1.113 79 S CB 0.002 62.491 63.200 -1.185 0.000 0.976 79 S HN 0.377 nan 8.310 nan 0.000 0.462 80 F N 3.434 123.261 119.950 -0.205 0.000 2.399 80 F HA 0.542 5.069 4.527 0.000 0.000 0.334 80 F C 0.940 176.609 175.800 -0.218 0.000 1.097 80 F CA -0.931 56.986 58.000 -0.137 0.000 1.076 80 F CB 0.857 39.824 39.000 -0.055 0.000 1.162 80 F HN 0.328 nan 8.300 nan 0.000 0.495 81 R N 1.248 121.694 120.500 -0.090 0.000 2.457 81 R HA 0.512 4.852 4.340 0.000 0.000 0.284 81 R C 0.267 176.369 176.300 -0.329 0.000 1.024 81 R CA -0.254 55.614 56.100 -0.387 0.000 1.025 81 R CB 1.142 31.149 30.300 -0.488 0.000 1.063 81 R HN 0.884 nan 8.270 nan 0.000 0.493 82 G N 0.904 109.457 108.800 -0.412 0.000 2.516 82 G HA2 0.003 3.963 3.960 0.000 0.000 0.276 82 G HA3 0.003 3.963 3.960 0.000 0.000 0.276 82 G C -0.355 174.415 174.900 -0.217 0.000 1.390 82 G CA -0.452 44.516 45.100 -0.219 0.000 1.050 82 G HN 0.621 nan 8.290 nan 0.000 0.519 83 S N -1.512 114.004 115.700 -0.307 0.000 2.576 83 S HA 0.064 4.534 4.470 0.000 0.000 0.272 83 S C 1.641 176.303 174.600 0.103 0.000 1.352 83 S CA -0.157 57.941 58.200 -0.170 0.000 1.021 83 S CB 0.994 64.028 63.200 -0.276 0.000 0.887 83 S HN 0.589 nan 8.310 nan 0.000 0.542 84 R N 1.724 122.286 120.500 0.103 0.000 2.236 84 R HA 0.166 4.506 4.340 0.000 0.000 0.208 84 R C 0.513 176.913 176.300 0.167 0.000 1.036 84 R CA 1.066 57.263 56.100 0.163 0.000 1.001 84 R CB -0.694 29.671 30.300 0.108 0.000 0.896 84 R HN 0.478 nan 8.270 nan 0.000 0.464 85 S N -0.095 115.706 115.700 0.170 0.000 2.389 85 S HA 0.341 4.811 4.470 0.000 0.000 0.201 85 S C 0.883 175.634 174.600 0.252 0.000 1.422 85 S CA -0.689 57.620 58.200 0.183 0.000 1.216 85 S CB -0.220 63.073 63.200 0.156 0.000 1.130 85 S HN 0.233 nan 8.310 nan 0.000 0.465 86 I N 2.560 123.295 120.570 0.274 0.000 2.151 86 I HA -0.208 3.962 4.170 0.000 0.000 0.243 86 I C 2.465 178.816 176.117 0.389 0.000 1.080 86 I CA 1.539 63.073 61.300 0.390 0.000 1.339 86 I CB -0.110 38.135 38.000 0.409 0.000 1.039 86 I HN 0.586 nan 8.210 nan 0.000 0.409 87 E N 0.554 120.911 120.200 0.262 0.000 2.058 87 E HA -0.254 4.096 4.350 0.000 0.000 0.194 87 E C 2.032 178.733 176.600 0.169 0.000 0.997 87 E CA 1.375 57.889 56.400 0.189 0.000 0.801 87 E CB -0.206 29.578 29.700 0.140 0.000 0.746 87 E HN 0.426 nan 8.360 nan 0.000 0.450 88 N N -0.347 118.463 118.700 0.183 0.000 2.188 88 N HA -0.178 4.562 4.740 0.000 0.000 0.184 88 N C 1.750 177.373 175.510 0.188 0.000 1.018 88 N CA 1.049 54.192 53.050 0.155 0.000 0.858 88 N CB -0.124 38.452 38.487 0.148 0.000 0.989 88 N HN 0.224 nan 8.380 nan 0.000 0.426 89 W N 1.936 123.286 121.300 0.082 0.000 2.355 89 W HA -0.041 4.619 4.660 0.000 0.000 0.309 89 W C 2.002 178.568 176.519 0.077 0.000 1.206 89 W CA 1.116 58.514 57.345 0.090 0.000 1.284 89 W CB -0.451 29.079 29.460 0.118 0.000 1.145 89 W HN -0.011 nan 8.180 nan 0.000 0.502 90 I N 0.694 121.243 120.570 -0.036 0.000 2.208 90 I HA -0.232 3.938 4.170 0.000 0.000 0.245 90 I C 2.618 178.609 176.117 -0.211 0.000 1.097 90 I CA 1.799 62.942 61.300 -0.262 0.000 1.363 90 I CB -1.180 36.789 38.000 -0.051 0.000 1.051 90 I HN 0.198 nan 8.210 nan 0.000 0.413 91 G N -0.082 108.664 108.800 -0.089 0.000 2.484 91 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 91 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 91 G C 1.286 176.113 174.900 -0.121 0.000 1.130 91 G CA 0.399 45.453 45.100 -0.077 0.000 0.784 91 G HN 0.324 nan 8.290 nan 0.000 0.543 92 N N -0.191 118.423 118.700 -0.143 0.000 2.203 92 N HA 0.107 4.847 4.740 0.000 0.000 0.207 92 N C -0.141 175.236 175.510 -0.221 0.000 1.130 92 N CA -0.330 52.636 53.050 -0.139 0.000 0.861 92 N CB 0.887 39.348 38.487 -0.043 0.000 1.005 92 N HN 0.204 nan 8.380 nan 0.000 0.507 93 L N 2.875 123.898 121.223 -0.334 0.000 2.418 93 L HA 0.125 4.465 4.340 0.000 0.000 0.274 93 L C 0.328 176.955 176.870 -0.405 0.000 1.135 93 L CA -0.344 54.282 54.840 -0.357 0.000 0.870 93 L CB 0.186 41.935 42.059 -0.517 0.000 1.154 93 L HN 0.117 nan 8.230 nan 0.000 0.462 94 N N 3.920 122.441 118.700 -0.299 0.000 2.493 94 N HA 0.125 4.865 4.740 0.000 0.000 0.275 94 N C -0.200 175.176 175.510 -0.223 0.000 1.186 94 N CA -0.143 52.637 53.050 -0.449 0.000 0.978 94 N CB 0.698 39.012 38.487 -0.289 0.000 1.184 94 N HN 0.453 nan 8.380 nan 0.000 0.487 95 F N -0.997 118.817 119.950 -0.226 0.000 2.639 95 F HA 0.316 4.843 4.527 0.000 0.000 0.302 95 F C 0.059 175.877 175.800 0.030 0.000 1.097 95 F CA -1.012 56.877 58.000 -0.184 0.000 1.294 95 F CB -0.553 38.150 39.000 -0.496 0.000 1.027 95 F HN 0.233 nan 8.300 nan 0.000 0.550 96 D N 1.958 122.365 120.400 0.011 0.000 2.450 96 D HA 0.139 4.779 4.640 0.000 0.000 0.247 96 D C 0.359 176.625 176.300 -0.056 0.000 1.162 96 D CA 0.640 54.626 54.000 -0.023 0.000 0.879 96 D CB 1.251 41.977 40.800 -0.122 0.000 1.163 96 D HN 0.116 nan 8.370 nan 0.000 0.472 97 L N 2.359 123.584 121.223 0.002 0.000 2.358 97 L HA 0.495 4.835 4.340 0.000 0.000 0.268 97 L C 0.571 177.393 176.870 -0.080 0.000 1.032 97 L CA -0.642 54.163 54.840 -0.058 0.000 0.805 97 L CB 1.156 43.144 42.059 -0.118 0.000 1.253 97 L HN 0.334 nan 8.230 nan 0.000 0.452 98 K N 0.732 121.077 120.400 -0.092 0.000 2.532 98 K HA 0.368 4.688 4.320 0.000 0.000 0.265 98 K C -1.284 175.254 176.600 -0.104 0.000 0.948 98 K CA -0.867 55.369 56.287 -0.085 0.000 0.842 98 K CB 2.075 34.531 32.500 -0.075 0.000 1.392 98 K HN 0.583 nan 8.250 nan 0.000 0.436 99 E N 3.678 123.821 120.200 -0.094 0.000 2.338 99 E HA 0.191 4.541 4.350 0.000 0.000 0.272 99 E C -0.140 176.383 176.600 -0.127 0.000 1.029 99 E CA -0.613 55.721 56.400 -0.111 0.000 0.872 99 E CB 0.433 30.081 29.700 -0.088 0.000 1.015 99 E HN 0.643 nan 8.360 nan 0.000 0.417 100 I N 0.916 121.378 120.570 -0.179 0.000 2.956 100 I HA 0.282 4.452 4.170 0.000 0.000 0.311 100 I C 0.065 176.063 176.117 -0.200 0.000 1.436 100 I CA -0.906 60.274 61.300 -0.199 0.000 0.872 100 I CB 0.377 38.194 38.000 -0.305 0.000 2.099 100 I HN 0.289 nan 8.210 nan 0.000 0.624 101 N N 2.792 121.408 118.700 -0.140 0.000 2.244 101 N HA -0.164 4.576 4.740 0.000 0.000 0.183 101 N C 1.028 176.470 175.510 -0.114 0.000 1.016 101 N CA 1.471 54.446 53.050 -0.125 0.000 0.866 101 N CB -0.061 38.374 38.487 -0.087 0.000 0.980 101 N HN 0.678 nan 8.380 nan 0.000 0.430 102 D N 2.221 122.568 120.400 -0.089 0.000 1.986 102 D HA -0.231 4.409 4.640 0.000 0.000 0.282 102 D C 1.994 178.231 176.300 -0.104 0.000 1.436 102 D CA 0.854 54.816 54.000 -0.062 0.000 1.179 102 D CB -0.851 39.931 40.800 -0.030 0.000 2.132 102 D HN 0.138 nan 8.370 nan 0.000 0.682 103 I N 0.517 121.019 120.570 -0.113 0.000 2.178 103 I HA -0.313 3.857 4.170 0.000 0.000 0.243 103 I C 1.324 177.197 176.117 -0.406 0.000 1.019 103 I CA 1.856 63.051 61.300 -0.174 0.000 1.294 103 I CB -0.618 37.302 38.000 -0.133 0.000 0.996 103 I HN 0.401 nan 8.210 nan 0.000 0.415 104 C N -2.478 116.551 119.300 -0.452 0.000 3.171 104 C HA 0.560 5.020 4.460 0.000 0.000 0.336 104 C C 0.061 174.893 174.990 -0.264 0.000 1.198 104 C CA -1.382 57.323 59.018 -0.523 0.000 1.319 104 C CB 0.983 28.075 27.740 -1.080 0.000 1.682 104 C HN 0.258 nan 8.230 nan 0.000 0.497 105 S N 0.827 116.430 115.700 -0.162 0.000 2.516 105 S HA 0.466 4.936 4.470 0.000 0.000 0.282 105 S C 1.410 175.969 174.600 -0.069 0.000 1.286 105 S CA 1.615 59.760 58.200 -0.092 0.000 1.066 105 S CB -0.264 62.906 63.200 -0.050 0.000 0.884 105 S HN 2.872 nan 8.310 nan 0.000 0.491 106 G N 3.361 112.120 108.800 -0.068 0.000 2.176 106 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 106 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 106 G C 0.301 175.167 174.900 -0.056 0.000 0.979 106 G CA 0.042 45.112 45.100 -0.049 0.000 0.641 106 G HN 0.875 nan 8.290 nan 0.000 0.530 107 C N 1.354 120.597 119.300 -0.095 0.000 2.452 107 C HA 0.778 5.238 4.460 0.000 0.000 0.379 107 C C 0.853 175.729 174.990 -0.190 0.000 1.275 107 C CA -0.565 58.382 59.018 -0.119 0.000 2.056 107 C CB 0.517 28.141 27.740 -0.193 0.000 2.506 107 C HN 0.506 nan 8.230 nan 0.000 0.560 108 R N 1.415 121.812 120.500 -0.172 0.000 2.670 108 R HA 0.711 5.051 4.340 0.000 0.000 0.289 108 R C -0.133 176.030 176.300 -0.228 0.000 0.965 108 R CA -0.277 55.706 56.100 -0.194 0.000 0.899 108 R CB 2.053 32.263 30.300 -0.150 0.000 1.173 108 R HN 0.897 nan 8.270 nan 0.000 0.456 109 G N 0.046 108.722 108.800 -0.205 0.000 2.574 109 G HA2 0.155 4.115 3.960 0.000 0.000 0.299 109 G HA3 0.155 4.115 3.960 0.000 0.000 0.299 109 G C -1.262 173.668 174.900 0.050 0.000 1.298 109 G CA -0.498 44.558 45.100 -0.073 0.000 0.952 109 G HN 0.591 nan 8.290 nan 0.000 0.477 110 H N 1.122 120.261 119.070 0.114 0.000 3.107 110 H HA -0.042 4.514 4.556 0.000 0.000 0.301 110 H C 0.946 176.243 175.328 -0.052 0.000 0.981 110 H CA 0.689 56.748 56.048 0.019 0.000 1.443 110 H CB 0.941 30.544 29.762 -0.265 0.000 1.479 110 H HN 0.704 nan 8.280 nan 0.000 0.564 111 D N 3.729 123.942 120.400 -0.311 0.000 2.106 111 D HA -0.153 4.487 4.640 0.000 0.000 0.191 111 D C 1.911 178.141 176.300 -0.117 0.000 0.997 111 D CA 1.669 55.548 54.000 -0.201 0.000 0.834 111 D CB -0.154 40.514 40.800 -0.221 0.000 0.956 111 D HN 0.870 nan 8.370 nan 0.000 0.448 112 G N -0.074 108.567 108.800 -0.265 0.000 2.480 112 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 112 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 112 G C 1.538 176.665 174.900 0.378 0.000 1.200 112 G CA 0.923 46.084 45.100 0.101 0.000 0.782 112 G HN 0.234 nan 8.290 nan 0.000 0.554 113 F N 1.272 121.594 119.950 0.620 0.000 2.134 113 F HA 0.012 4.539 4.527 0.000 0.000 0.299 113 F C 3.047 179.002 175.800 0.257 0.000 1.097 113 F CA 1.191 59.391 58.000 0.332 0.000 1.264 113 F CB -1.457 37.687 39.000 0.239 0.000 1.001 113 F HN 0.036 nan 8.300 nan 0.000 0.479 114 T N -0.609 114.185 114.554 0.400 0.000 2.708 114 T HA -0.166 4.184 4.350 0.000 0.000 0.266 114 T C 2.340 177.174 174.700 0.224 0.000 1.037 114 T CA 1.846 64.114 62.100 0.280 0.000 1.146 114 T CB -0.470 68.488 68.868 0.150 0.000 0.865 114 T HN 0.179 nan 8.240 nan 0.000 0.435 115 S N 0.745 116.539 115.700 0.158 0.000 2.382 115 S HA -0.097 4.373 4.470 0.000 0.000 0.228 115 S C 2.375 177.039 174.600 0.107 0.000 1.027 115 S CA 1.188 59.446 58.200 0.098 0.000 0.991 115 S CB -0.421 62.820 63.200 0.068 0.000 0.823 115 S HN 0.484 nan 8.310 nan 0.000 0.469 116 S N 0.504 116.313 115.700 0.181 0.000 2.345 116 S HA -0.127 4.343 4.470 0.000 0.000 0.220 116 S C 1.571 176.267 174.600 0.160 0.000 1.031 116 S CA 1.256 59.558 58.200 0.171 0.000 0.996 116 S CB -0.555 62.785 63.200 0.232 0.000 0.882 116 S HN 0.795 nan 8.310 nan 0.000 0.445 117 W N 2.330 123.664 121.300 0.057 0.000 2.318 117 W HA -0.253 4.407 4.660 0.000 0.000 0.313 117 W C 2.312 178.854 176.519 0.039 0.000 1.221 117 W CA 1.879 59.236 57.345 0.021 0.000 1.266 117 W CB -0.574 28.889 29.460 0.004 0.000 1.150 117 W HN 0.339 nan 8.180 nan 0.000 0.496 118 R N 1.015 121.382 120.500 -0.222 0.000 2.139 118 R HA -0.185 4.155 4.340 0.000 0.000 0.243 118 R C 2.549 178.653 176.300 -0.326 0.000 1.145 118 R CA 2.223 58.123 56.100 -0.334 0.000 0.976 118 R CB -0.939 29.304 30.300 -0.095 0.000 0.866 118 R HN 0.009 nan 8.270 nan 0.000 0.449 119 S N -0.801 114.777 115.700 -0.204 0.000 2.387 119 S HA -0.125 4.345 4.470 0.000 0.000 0.230 119 S C 1.463 175.944 174.600 -0.199 0.000 1.035 119 S CA 1.519 59.630 58.200 -0.148 0.000 1.014 119 S CB -0.061 63.105 63.200 -0.057 0.000 0.836 119 S HN 0.438 nan 8.310 nan 0.000 0.466 120 V N -1.922 117.806 119.914 -0.310 0.000 3.477 120 V HA 0.618 4.738 4.120 0.000 0.000 0.297 120 V C 1.700 177.460 176.094 -0.557 0.000 1.433 120 V CA 0.475 62.581 62.300 -0.323 0.000 1.052 120 V CB -0.288 31.415 31.823 -0.201 0.000 0.895 120 V HN 0.299 nan 8.190 nan 0.000 0.438 121 A N 1.071 123.359 122.820 -0.886 0.000 1.883 121 A HA -0.195 4.125 4.320 0.000 0.000 0.217 121 A C 1.947 179.278 177.584 -0.421 0.000 1.186 121 A CA 2.382 53.733 52.037 -1.143 0.000 0.624 121 A CB -0.677 17.697 19.000 -1.043 0.000 0.822 121 A HN 0.539 nan 8.150 nan 0.000 0.444 122 D N -0.845 119.393 120.400 -0.271 0.000 2.097 122 D HA -0.087 4.553 4.640 0.000 0.000 0.197 122 D C 2.095 178.331 176.300 -0.107 0.000 0.984 122 D CA 1.881 55.804 54.000 -0.128 0.000 0.826 122 D CB -0.624 40.112 40.800 -0.107 0.000 0.973 122 D HN 0.379 nan 8.370 nan 0.000 0.460 123 T N 1.408 115.874 114.554 -0.148 0.000 2.684 123 T HA -0.098 4.252 4.350 0.000 0.000 0.267 123 T C 2.189 176.790 174.700 -0.165 0.000 1.036 123 T CA 0.642 62.647 62.100 -0.159 0.000 1.148 123 T CB -0.300 68.465 68.868 -0.172 0.000 0.863 123 T HN 0.110 nan 8.240 nan 0.000 0.436 124 L N 0.386 121.521 121.223 -0.147 0.000 2.141 124 L HA -0.005 4.335 4.340 0.000 0.000 0.209 124 L C 2.792 179.705 176.870 0.071 0.000 1.094 124 L CA 1.049 55.851 54.840 -0.063 0.000 0.763 124 L CB -0.403 41.651 42.059 -0.007 0.000 0.908 124 L HN 0.193 nan 8.230 nan 0.000 0.437 125 R N -0.186 120.380 120.500 0.110 0.000 2.075 125 R HA -0.181 4.160 4.340 0.000 0.000 0.232 125 R C 2.372 178.740 176.300 0.113 0.000 1.126 125 R CA 1.149 57.368 56.100 0.198 0.000 0.963 125 R CB -0.163 30.268 30.300 0.219 0.000 0.858 125 R HN 0.293 nan 8.270 nan 0.000 0.435 126 Q N 0.995 120.813 119.800 0.030 0.000 2.002 126 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 126 Q C 1.717 177.705 176.000 -0.020 0.000 0.988 126 Q CA 2.051 57.850 55.803 -0.006 0.000 0.843 126 Q CB -0.011 28.693 28.738 -0.057 0.000 0.908 126 Q HN 0.179 nan 8.270 nan 0.000 0.420 127 K N -0.389 119.973 120.400 -0.063 0.000 2.044 127 K HA -0.136 4.184 4.320 0.000 0.000 0.210 127 K C 2.068 178.679 176.600 0.019 0.000 1.049 127 K CA 1.522 57.773 56.287 -0.060 0.000 0.927 127 K CB -0.388 32.024 32.500 -0.147 0.000 0.713 127 K HN 0.078 nan 8.250 nan 0.000 0.443 128 V N 0.644 120.595 119.914 0.061 0.000 2.427 128 V HA -0.216 3.904 4.120 0.000 0.000 0.248 128 V C 1.979 178.055 176.094 -0.030 0.000 1.051 128 V CA 1.736 64.080 62.300 0.074 0.000 1.048 128 V CB -0.358 31.587 31.823 0.202 0.000 0.666 128 V HN 0.337 nan 8.190 nan 0.000 0.456 129 E N -0.057 120.141 120.200 -0.005 0.000 2.077 129 E HA -0.216 4.134 4.350 0.000 0.000 0.193 129 E C 1.960 178.534 176.600 -0.042 0.000 0.989 129 E CA 1.405 57.779 56.400 -0.042 0.000 0.800 129 E CB -0.100 29.633 29.700 0.056 0.000 0.746 129 E HN 0.583 nan 8.360 nan 0.000 0.452 130 D N 0.055 120.445 120.400 -0.016 0.000 2.117 130 D HA -0.144 4.496 4.640 0.000 0.000 0.197 130 D C 1.804 178.101 176.300 -0.004 0.000 0.987 130 D CA 1.278 55.270 54.000 -0.014 0.000 0.829 130 D CB -0.283 40.512 40.800 -0.008 0.000 0.961 130 D HN 0.197 nan 8.370 nan 0.000 0.460 131 A N 0.548 123.385 122.820 0.028 0.000 1.933 131 A HA -0.115 4.205 4.320 0.000 0.000 0.218 131 A C 2.500 180.124 177.584 0.068 0.000 1.175 131 A CA 1.029 53.131 52.037 0.109 0.000 0.628 131 A CB -0.618 18.451 19.000 0.116 0.000 0.814 131 A HN 0.147 nan 8.150 nan 0.000 0.444 132 V N 1.286 121.169 119.914 -0.053 0.000 2.358 132 V HA -0.266 3.854 4.120 0.000 0.000 0.246 132 V C 2.706 178.758 176.094 -0.070 0.000 1.047 132 V CA 2.204 64.442 62.300 -0.103 0.000 1.035 132 V CB -0.894 30.744 31.823 -0.309 0.000 0.658 132 V HN 0.822 nan 8.190 nan 0.000 0.452 133 R N 0.700 121.158 120.500 -0.070 0.000 2.189 133 R HA -0.126 4.214 4.340 0.000 0.000 0.218 133 R C 1.961 178.189 176.300 -0.120 0.000 1.074 133 R CA 1.631 57.693 56.100 -0.064 0.000 0.991 133 R CB -0.293 29.983 30.300 -0.042 0.000 0.883 133 R HN 0.507 nan 8.270 nan 0.000 0.457 134 E N 1.246 121.337 120.200 -0.181 0.000 2.112 134 E HA -0.078 4.272 4.350 0.000 0.000 0.190 134 E C -0.049 176.155 176.600 -0.660 0.000 0.979 134 E CA 0.902 57.067 56.400 -0.391 0.000 0.814 134 E CB 0.324 29.787 29.700 -0.394 0.000 0.762 134 E HN 0.507 nan 8.360 nan 0.000 0.460 135 H N -0.185 118.741 119.070 -0.240 0.000 2.423 135 H HA 0.195 4.751 4.556 0.000 0.000 0.237 135 H C -2.047 173.153 175.328 -0.213 0.000 1.391 135 H CA -1.571 54.216 56.048 -0.434 0.000 1.453 135 H CB 1.341 30.509 29.762 -0.990 0.000 1.484 135 H HN 0.216 nan 8.280 nan 0.000 0.505 136 P HA -0.064 nan 4.420 nan 0.000 0.241 136 P C 0.689 178.049 177.300 0.101 0.000 1.191 136 P CA 0.666 63.784 63.100 0.030 0.000 0.771 136 P CB 0.442 32.145 31.700 0.005 0.000 0.929 137 D N -2.377 118.119 120.400 0.159 0.000 2.360 137 D HA -0.052 4.588 4.640 0.000 0.000 0.210 137 D C 0.335 176.847 176.300 0.352 0.000 1.047 137 D CA -0.112 54.023 54.000 0.225 0.000 0.854 137 D CB -0.747 40.181 40.800 0.214 0.000 0.936 137 D HN 0.070 nan 8.370 nan 0.000 0.514 138 Y N 1.700 122.047 120.300 0.077 0.000 2.304 138 Y HA 0.280 4.830 4.550 0.000 0.000 0.327 138 Y C 1.156 177.088 175.900 0.055 0.000 1.209 138 Y CA -1.499 56.637 58.100 0.060 0.000 1.299 138 Y CB 0.572 39.061 38.460 0.048 0.000 1.249 138 Y HN -0.161 nan 8.280 nan 0.000 0.519 139 R N 2.126 122.724 120.500 0.163 0.000 2.221 139 R HA 0.532 4.872 4.340 0.000 0.000 0.327 139 R C -1.617 174.748 176.300 0.108 0.000 1.033 139 R CA -0.466 55.705 56.100 0.119 0.000 0.887 139 R CB 0.485 30.840 30.300 0.092 0.000 1.057 139 R HN 0.500 nan 8.270 nan 0.000 0.455 140 V N 5.746 125.720 119.914 0.100 0.000 2.488 140 V HA 0.213 4.333 4.120 0.000 0.000 0.277 140 V C -0.215 175.892 176.094 0.021 0.000 1.046 140 V CA -0.298 62.050 62.300 0.081 0.000 0.986 140 V CB 1.348 33.228 31.823 0.095 0.000 0.989 140 V HN 0.531 nan 8.190 nan 0.000 0.475 141 V N 6.002 125.944 119.914 0.046 0.000 2.525 141 V HA 0.515 4.635 4.120 0.000 0.000 0.299 141 V C -0.766 175.436 176.094 0.180 0.000 1.034 141 V CA -0.584 61.696 62.300 -0.033 0.000 0.863 141 V CB 1.753 33.384 31.823 -0.320 0.000 0.999 141 V HN 0.587 nan 8.190 nan 0.000 0.423 142 F N 2.405 122.324 119.950 -0.052 0.000 2.443 142 F HA 0.828 5.355 4.527 0.000 0.000 0.335 142 F C 0.506 176.325 175.800 0.031 0.000 1.104 142 F CA -0.818 57.186 58.000 0.007 0.000 1.013 142 F CB 2.023 41.062 39.000 0.065 0.000 1.136 142 F HN 0.485 nan 8.300 nan 0.000 0.470 143 T N 0.582 115.274 114.554 0.230 0.000 2.816 143 T HA 0.838 5.188 4.350 0.000 0.000 0.299 143 T C -0.910 173.935 174.700 0.242 0.000 1.230 143 T CA -0.420 61.822 62.100 0.236 0.000 1.007 143 T CB 1.944 70.943 68.868 0.219 0.000 1.289 143 T HN 1.014 nan 8.240 nan 0.000 0.508 144 G N 1.479 110.446 108.800 0.278 0.000 2.442 144 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 144 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 144 G C -2.018 173.048 174.900 0.277 0.000 1.564 144 G CA -0.684 44.549 45.100 0.223 0.000 0.828 144 G HN 0.942 nan 8.290 nan 0.000 0.571 145 H N 1.138 120.280 119.070 0.120 0.000 2.457 145 H HA 0.729 5.285 4.556 0.000 0.000 0.335 145 H C 0.783 176.138 175.328 0.045 0.000 1.115 145 H CA 0.748 56.845 56.048 0.081 0.000 1.219 145 H CB 1.810 31.609 29.762 0.062 0.000 1.471 145 H HN 0.993 nan 8.280 nan 0.000 0.491 146 S N 2.017 117.374 115.700 -0.573 0.000 4.118 146 S HA -0.327 4.143 4.470 0.000 0.000 0.624 146 S C 1.472 175.892 174.600 -0.301 0.000 1.929 146 S CA 1.173 59.168 58.200 -0.341 0.000 4.219 146 S CB -1.312 61.661 63.200 -0.379 0.000 0.206 146 S HN 0.699 nan 8.310 nan 0.000 0.525 147 L N 2.766 123.658 121.223 -0.552 0.000 2.131 147 L HA 0.187 4.527 4.340 0.000 0.000 0.210 147 L C 2.295 178.927 176.870 -0.398 0.000 1.092 147 L CA 3.024 57.500 54.840 -0.607 0.000 0.759 147 L CB -1.305 40.220 42.059 -0.889 0.000 0.903 147 L HN 0.680 nan 8.230 nan 0.000 0.435 148 G N -0.937 107.710 108.800 -0.255 0.000 2.422 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 148 G C 1.517 176.353 174.900 -0.107 0.000 1.146 148 G CA 0.503 45.538 45.100 -0.107 0.000 0.769 148 G HN 0.594 nan 8.290 nan 0.000 0.547 149 G N 1.034 109.771 108.800 -0.104 0.000 2.422 149 G HA2 0.046 4.006 3.960 0.000 0.000 0.218 149 G HA3 0.046 4.006 3.960 0.000 0.000 0.218 149 G C 1.990 176.796 174.900 -0.156 0.000 1.146 149 G CA 1.508 46.561 45.100 -0.078 0.000 0.769 149 G HN 0.620 nan 8.290 nan 0.000 0.547 150 A N 0.553 123.209 122.820 -0.274 0.000 1.872 150 A HA 0.171 4.491 4.320 0.000 0.000 0.214 150 A C 2.423 179.823 177.584 -0.306 0.000 1.187 150 A CA 1.086 52.922 52.037 -0.335 0.000 0.614 150 A CB -0.408 18.101 19.000 -0.819 0.000 0.826 150 A HN 0.329 nan 8.150 nan 0.000 0.442 151 L N -0.664 120.308 121.223 -0.419 0.000 2.046 151 L HA -0.220 4.120 4.340 0.000 0.000 0.208 151 L C 3.095 179.465 176.870 -0.833 0.000 1.077 151 L CA 1.100 55.572 54.840 -0.615 0.000 0.747 151 L CB -0.550 41.030 42.059 -0.799 0.000 0.896 151 L HN 0.458 nan 8.230 nan 0.000 0.432 152 A N -0.507 121.974 122.820 -0.566 0.000 1.902 152 A HA -0.189 4.131 4.320 0.000 0.000 0.217 152 A C 2.358 179.886 177.584 -0.095 0.000 1.181 152 A CA 2.264 54.193 52.037 -0.179 0.000 0.623 152 A CB -0.863 18.218 19.000 0.135 0.000 0.818 152 A HN 0.372 nan 8.150 nan 0.000 0.443 153 T N -0.322 114.158 114.554 -0.123 0.000 2.708 153 T HA -0.120 4.230 4.350 0.000 0.000 0.266 153 T C 1.899 176.558 174.700 -0.068 0.000 1.037 153 T CA 1.654 63.704 62.100 -0.083 0.000 1.146 153 T CB -0.422 68.403 68.868 -0.072 0.000 0.865 153 T HN 0.154 nan 8.240 nan 0.000 0.435 154 V N 1.643 121.501 119.914 -0.094 0.000 2.307 154 V HA -0.147 3.973 4.120 0.000 0.000 0.245 154 V C 2.896 178.776 176.094 -0.357 0.000 1.045 154 V CA 1.705 63.977 62.300 -0.045 0.000 1.024 154 V CB -1.232 30.612 31.823 0.035 0.000 0.651 154 V HN 0.524 nan 8.190 nan 0.000 0.449 155 A N 0.565 122.862 122.820 -0.872 0.000 1.908 155 A HA -0.126 4.194 4.320 0.000 0.000 0.218 155 A C 2.436 179.910 177.584 -0.184 0.000 1.181 155 A CA 2.062 53.288 52.037 -1.352 0.000 0.627 155 A CB -1.350 16.594 19.000 -1.759 0.000 0.818 155 A HN 0.538 nan 8.150 nan 0.000 0.445 156 G N -0.507 108.334 108.800 0.069 0.000 2.469 156 G HA2 -0.056 3.904 3.960 0.000 0.000 0.219 156 G HA3 -0.056 3.904 3.960 0.000 0.000 0.219 156 G C 1.724 176.607 174.900 -0.029 0.000 1.150 156 G CA 1.596 46.695 45.100 -0.002 0.000 0.763 156 G HN 0.867 nan 8.290 nan 0.000 0.561 157 A N 0.275 123.115 122.820 0.033 0.000 1.968 157 A HA 0.022 4.342 4.320 0.000 0.000 0.217 157 A C 2.081 179.796 177.584 0.219 0.000 1.169 157 A CA 2.102 54.244 52.037 0.175 0.000 0.638 157 A CB -0.307 18.914 19.000 0.367 0.000 0.812 157 A HN 0.353 nan 8.150 nan 0.000 0.446 158 D N -0.278 120.223 120.400 0.167 0.000 2.162 158 D HA -0.006 4.634 4.640 0.000 0.000 0.205 158 D C 1.760 178.190 176.300 0.218 0.000 0.964 158 D CA 0.840 54.977 54.000 0.229 0.000 0.847 158 D CB -0.107 40.903 40.800 0.351 0.000 0.988 158 D HN 0.365 nan 8.370 nan 0.000 0.480 159 L N -0.195 121.155 121.223 0.210 0.000 2.418 159 L HA 0.157 4.497 4.340 0.000 0.000 0.218 159 L C 1.240 178.106 176.870 -0.007 0.000 1.125 159 L CA 0.051 55.006 54.840 0.191 0.000 0.835 159 L CB -0.067 42.203 42.059 0.351 0.000 0.953 159 L HN -0.111 nan 8.230 nan 0.000 0.454 160 R N -0.052 120.415 120.500 -0.055 0.000 2.738 160 R HA 0.232 4.572 4.340 0.000 0.000 0.268 160 R C 1.076 177.297 176.300 -0.132 0.000 1.062 160 R CA 0.864 56.867 56.100 -0.161 0.000 1.158 160 R CB 0.210 30.436 30.300 -0.123 0.000 1.046 160 R HN 0.231 nan 8.270 nan 0.000 0.493 161 G N 1.069 109.760 108.800 -0.181 0.000 2.132 161 G HA2 -0.288 3.672 3.960 0.000 0.000 0.234 161 G HA3 -0.288 3.672 3.960 0.000 0.000 0.234 161 G C 0.147 174.970 174.900 -0.129 0.000 0.989 161 G CA 0.351 45.380 45.100 -0.119 0.000 0.676 161 G HN 0.711 nan 8.290 nan 0.000 0.522 162 N N -0.284 118.273 118.700 -0.238 0.000 2.234 162 N HA 0.468 5.208 4.740 0.000 0.000 0.227 162 N C 1.592 177.017 175.510 -0.142 0.000 1.151 162 N CA 1.236 54.181 53.050 -0.175 0.000 0.865 162 N CB 0.376 38.769 38.487 -0.157 0.000 1.066 162 N HN 1.160 nan 8.380 nan 0.000 0.515 163 G N -0.101 108.612 108.800 -0.146 0.000 2.284 163 G HA2 -0.203 3.757 3.960 0.000 0.000 0.201 163 G HA3 -0.203 3.757 3.960 0.000 0.000 0.201 163 G C -0.469 174.492 174.900 0.102 0.000 0.998 163 G CA 0.109 45.222 45.100 0.023 0.000 0.651 163 G HN 0.367 nan 8.290 nan 0.000 0.489 164 Y N 0.369 120.678 120.300 0.014 0.000 2.470 164 Y HA 0.774 5.324 4.550 0.000 0.000 0.341 164 Y C -0.837 175.048 175.900 -0.025 0.000 1.021 164 Y CA -1.988 56.117 58.100 0.008 0.000 1.025 164 Y CB 0.941 39.417 38.460 0.027 0.000 1.266 164 Y HN -0.070 nan 8.280 nan 0.000 0.448 165 D N 3.115 123.556 120.400 0.069 0.000 2.372 165 D HA 0.395 5.035 4.640 0.000 0.000 0.243 165 D C -0.526 175.769 176.300 -0.007 0.000 1.121 165 D CA 0.411 54.397 54.000 -0.024 0.000 0.898 165 D CB 1.243 42.044 40.800 0.002 0.000 1.202 165 D HN 0.640 nan 8.370 nan 0.000 0.428 166 I N 1.931 122.416 120.570 -0.142 0.000 2.439 166 I HA 0.150 4.320 4.170 0.000 0.000 0.285 166 I C -0.487 175.481 176.117 -0.250 0.000 1.021 166 I CA -0.864 60.281 61.300 -0.260 0.000 1.091 166 I CB 1.730 39.416 38.000 -0.524 0.000 1.242 166 I HN 0.003 nan 8.210 nan 0.000 0.439 167 D N 5.267 125.566 120.400 -0.168 0.000 2.225 167 D HA 0.493 5.133 4.640 0.000 0.000 0.249 167 D C -0.561 175.646 176.300 -0.155 0.000 1.052 167 D CA -0.057 53.857 54.000 -0.143 0.000 0.909 167 D CB 2.421 43.235 40.800 0.023 0.000 1.186 167 D HN 0.030 nan 8.370 nan 0.000 0.431 168 V N 2.645 122.423 119.914 -0.227 0.000 2.487 168 V HA 0.418 4.538 4.120 0.000 0.000 0.298 168 V C -0.832 175.135 176.094 -0.211 0.000 1.028 168 V CA -0.757 61.474 62.300 -0.114 0.000 0.860 168 V CB 1.158 32.913 31.823 -0.112 0.000 0.991 168 V HN 0.343 nan 8.190 nan 0.000 0.427 169 F N 3.064 122.989 119.950 -0.041 0.000 2.403 169 F HA 0.594 5.121 4.527 0.000 0.000 0.355 169 F C 0.533 176.221 175.800 -0.186 0.000 1.119 169 F CA -0.407 57.542 58.000 -0.086 0.000 1.007 169 F CB 2.048 41.057 39.000 0.015 0.000 1.194 169 F HN 0.482 nan 8.300 nan 0.000 0.443 170 S N 2.408 117.970 115.700 -0.231 0.000 2.503 170 S HA 0.733 5.203 4.470 0.000 0.000 0.301 170 S C -1.441 172.852 174.600 -0.513 0.000 1.087 170 S CA -0.711 57.362 58.200 -0.212 0.000 1.042 170 S CB 1.117 64.243 63.200 -0.122 0.000 1.043 170 S HN 0.398 nan 8.310 nan 0.000 0.489 171 Y N 0.680 120.914 120.300 -0.110 0.000 2.326 171 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 171 Y C 1.156 176.781 175.900 -0.459 0.000 0.962 171 Y CA -0.267 57.607 58.100 -0.376 0.000 1.167 171 Y CB 1.573 39.771 38.460 -0.437 0.000 1.148 171 Y HN 1.202 nan 8.280 nan 0.000 0.463 172 G N 2.040 110.666 108.800 -0.289 0.000 2.356 172 G HA2 -0.122 3.838 3.960 0.000 0.000 0.296 172 G HA3 -0.122 3.838 3.960 0.000 0.000 0.296 172 G C 0.180 175.159 174.900 0.132 0.000 1.022 172 G CA 0.204 45.386 45.100 0.137 0.000 0.961 172 G HN 0.970 nan 8.290 nan 0.000 0.510 173 A N 0.680 123.531 122.820 0.053 0.000 2.354 173 A HA 0.777 5.097 4.320 0.000 0.000 0.269 173 A C -0.936 176.741 177.584 0.154 0.000 1.109 173 A CA -1.014 51.051 52.037 0.046 0.000 0.800 173 A CB 0.825 19.820 19.000 -0.010 0.000 1.045 173 A HN 0.319 nan 8.150 nan 0.000 0.489 174 P HA 0.160 nan 4.420 nan 0.000 0.274 174 P C -0.522 176.890 177.300 0.187 0.000 1.246 174 P CA -0.320 62.879 63.100 0.166 0.000 0.795 174 P CB 0.514 32.335 31.700 0.202 0.000 1.006 175 R N 0.242 120.760 120.500 0.030 0.000 2.756 175 R HA 0.129 4.469 4.340 0.000 0.000 0.264 175 R C 0.787 177.259 176.300 0.287 0.000 1.026 175 R CA -0.261 55.812 56.100 -0.046 0.000 1.121 175 R CB -0.022 30.145 30.300 -0.221 0.000 0.999 175 R HN 0.291 nan 8.270 nan 0.000 0.449 176 V N 0.497 120.657 119.914 0.410 0.000 3.502 176 V HA 0.291 4.411 4.120 0.000 0.000 0.288 176 V C 0.360 176.852 176.094 0.663 0.000 1.461 176 V CA 1.190 63.852 62.300 0.603 0.000 1.029 176 V CB 0.815 32.914 31.823 0.461 0.000 0.843 176 V HN 1.027 nan 8.190 nan 0.000 0.438 177 G N 0.452 109.589 108.800 0.562 0.000 2.428 177 G HA2 0.220 4.180 3.960 0.000 0.000 0.305 177 G HA3 0.220 4.180 3.960 0.000 0.000 0.305 177 G C -0.947 173.970 174.900 0.029 0.000 1.260 177 G CA -0.030 45.242 45.100 0.287 0.000 0.853 177 G HN 0.309 nan 8.290 nan 0.000 0.480 178 N N -0.666 118.028 118.700 -0.011 0.000 2.452 178 N HA 0.313 5.053 4.740 0.000 0.000 0.296 178 N C 1.185 176.730 175.510 0.059 0.000 1.304 178 N CA -0.407 52.607 53.050 -0.060 0.000 0.956 178 N CB 0.545 38.977 38.487 -0.093 0.000 1.106 178 N HN 0.496 nan 8.380 nan 0.000 0.555 179 R N -1.154 119.367 120.500 0.035 0.000 2.119 179 R HA 0.204 4.544 4.340 0.000 0.000 0.222 179 R C 1.963 178.314 176.300 0.085 0.000 1.088 179 R CA 1.349 57.481 56.100 0.053 0.000 0.984 179 R CB -0.822 29.494 30.300 0.028 0.000 0.884 179 R HN 0.693 nan 8.270 nan 0.000 0.447 180 A N -0.199 122.677 122.820 0.093 0.000 1.902 180 A HA -0.162 4.158 4.320 0.000 0.000 0.217 180 A C 1.956 179.682 177.584 0.236 0.000 1.181 180 A CA 1.224 53.334 52.037 0.120 0.000 0.623 180 A CB -0.733 18.311 19.000 0.072 0.000 0.818 180 A HN 0.430 nan 8.150 nan 0.000 0.443 181 F N 0.871 120.853 119.950 0.052 0.000 2.186 181 F HA 0.041 4.568 4.527 0.000 0.000 0.299 181 F C 2.517 178.411 175.800 0.157 0.000 1.090 181 F CA 0.467 58.531 58.000 0.107 0.000 1.307 181 F CB -0.677 38.361 39.000 0.063 0.000 1.019 181 F HN 0.252 nan 8.300 nan 0.000 0.489 182 A N -0.022 122.855 122.820 0.094 0.000 1.902 182 A HA -0.190 4.130 4.320 0.000 0.000 0.217 182 A C 2.162 179.735 177.584 -0.018 0.000 1.181 182 A CA 1.764 53.788 52.037 -0.021 0.000 0.623 182 A CB -0.823 18.196 19.000 0.032 0.000 0.818 182 A HN 0.481 nan 8.150 nan 0.000 0.443 183 E N -1.433 118.797 120.200 0.050 0.000 2.077 183 E HA -0.177 4.173 4.350 0.000 0.000 0.193 183 E C 1.745 178.373 176.600 0.047 0.000 0.989 183 E CA 1.302 57.728 56.400 0.044 0.000 0.800 183 E CB -0.271 29.473 29.700 0.072 0.000 0.746 183 E HN 0.682 nan 8.360 nan 0.000 0.452 184 F N 1.245 121.183 119.950 -0.020 0.000 2.102 184 F HA -0.152 4.375 4.527 0.000 0.000 0.298 184 F C 1.865 177.610 175.800 -0.091 0.000 1.105 184 F CA 1.291 59.284 58.000 -0.012 0.000 1.239 184 F CB -0.134 38.930 39.000 0.108 0.000 0.991 184 F HN -0.089 nan 8.300 nan 0.000 0.474 185 L N -0.620 120.448 121.223 -0.259 0.000 2.201 185 L HA -0.187 4.153 4.340 0.000 0.000 0.212 185 L C 2.198 178.885 176.870 -0.305 0.000 1.105 185 L CA 1.524 56.144 54.840 -0.367 0.000 0.775 185 L CB -0.947 40.888 42.059 -0.372 0.000 0.913 185 L HN 0.138 nan 8.230 nan 0.000 0.440 186 T N -0.945 113.478 114.554 -0.219 0.000 2.857 186 T HA -0.092 4.258 4.350 0.000 0.000 0.266 186 T C 1.723 176.304 174.700 -0.197 0.000 1.048 186 T CA 1.555 63.549 62.100 -0.177 0.000 1.139 186 T CB 0.036 68.838 68.868 -0.110 0.000 0.874 186 T HN 0.354 nan 8.240 nan 0.000 0.455 187 V N -1.199 118.578 119.914 -0.229 0.000 3.523 187 V HA 0.290 4.410 4.120 0.000 0.000 0.255 187 V C 0.954 176.884 176.094 -0.273 0.000 1.226 187 V CA -0.334 61.844 62.300 -0.204 0.000 1.092 187 V CB -0.639 31.101 31.823 -0.138 0.000 0.817 187 V HN 0.289 nan 8.190 nan 0.000 0.458 188 Q N 2.623 122.152 119.800 -0.451 0.000 2.310 188 Q HA 0.119 4.459 4.340 0.000 0.000 0.315 188 Q C 0.412 176.234 176.000 -0.295 0.000 1.081 188 Q CA 1.012 56.515 55.803 -0.500 0.000 0.981 188 Q CB 0.608 28.877 28.738 -0.780 0.000 1.184 188 Q HN 0.816 nan 8.270 nan 0.000 0.389 189 T N -0.115 114.312 114.554 -0.211 0.000 2.923 189 T HA 0.665 5.015 4.350 0.000 0.000 0.281 189 T C 0.757 175.371 174.700 -0.143 0.000 0.995 189 T CA -0.052 61.957 62.100 -0.151 0.000 0.985 189 T CB 1.629 70.436 68.868 -0.102 0.000 1.114 189 T HN 0.976 nan 8.240 nan 0.000 0.548 190 G N -1.034 107.694 108.800 -0.120 0.000 2.130 190 G HA2 0.405 4.365 3.960 0.000 0.000 0.216 190 G HA3 0.405 4.365 3.960 0.000 0.000 0.216 190 G C 0.600 175.414 174.900 -0.143 0.000 0.999 190 G CA 0.039 45.065 45.100 -0.124 0.000 0.686 190 G HN 2.328 nan 8.290 nan 0.000 0.515 191 G N -2.542 106.173 108.800 -0.142 0.000 2.351 191 G HA2 0.572 4.532 3.960 0.000 0.000 0.353 191 G HA3 0.572 4.532 3.960 0.000 0.000 0.353 191 G C -0.688 174.082 174.900 -0.217 0.000 1.358 191 G CA 0.300 45.306 45.100 -0.158 0.000 0.995 191 G HN 1.323 nan 8.290 nan 0.000 0.611 192 T N 0.166 114.552 114.554 -0.280 0.000 2.876 192 T HA 0.606 4.956 4.350 0.000 0.000 0.289 192 T C -0.744 173.601 174.700 -0.592 0.000 1.014 192 T CA -0.488 61.340 62.100 -0.453 0.000 0.986 192 T CB 1.835 70.345 68.868 -0.597 0.000 1.021 192 T HN 1.190 nan 8.240 nan 0.000 0.458 193 L N 3.281 124.163 121.223 -0.569 0.000 2.272 193 L HA 0.547 4.887 4.340 0.000 0.000 0.289 193 L C -1.690 174.837 176.870 -0.571 0.000 1.032 193 L CA -0.660 53.902 54.840 -0.464 0.000 0.810 193 L CB 0.017 41.895 42.059 -0.302 0.000 1.205 193 L HN 0.610 nan 8.230 nan 0.000 0.422 194 Y N 4.823 124.870 120.300 -0.420 0.000 2.417 194 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 194 Y C 0.263 175.994 175.900 -0.280 0.000 0.961 194 Y CA -0.456 57.449 58.100 -0.325 0.000 1.215 194 Y CB 0.866 38.984 38.460 -0.569 0.000 1.120 194 Y HN 0.537 nan 8.280 nan 0.000 0.499 195 R N 4.767 125.278 120.500 0.017 0.000 2.204 195 R HA 0.517 4.857 4.340 0.000 0.000 0.341 195 R C -1.280 175.007 176.300 -0.022 0.000 1.035 195 R CA -0.233 55.825 56.100 -0.071 0.000 0.887 195 R CB 0.073 30.316 30.300 -0.096 0.000 1.114 195 R HN 0.702 nan 8.270 nan 0.000 0.473 196 I N 4.159 124.639 120.570 -0.150 0.000 2.354 196 I HA 0.273 4.443 4.170 0.000 0.000 0.292 196 I C 0.307 176.550 176.117 0.211 0.000 0.989 196 I CA -0.515 60.764 61.300 -0.034 0.000 1.188 196 I CB 1.965 39.796 38.000 -0.282 0.000 1.342 196 I HN 0.610 nan 8.210 nan 0.000 0.457 197 T N 1.461 116.257 114.554 0.402 0.000 2.916 197 T HA 0.430 4.780 4.350 0.000 0.000 0.292 197 T C -0.941 174.117 174.700 0.597 0.000 1.055 197 T CA -0.748 61.698 62.100 0.577 0.000 1.009 197 T CB 2.035 71.144 68.868 0.401 0.000 1.118 197 T HN 0.612 nan 8.240 nan 0.000 0.497 198 H N 1.587 120.869 119.070 0.353 0.000 2.547 198 H HA 0.346 4.902 4.556 0.000 0.000 0.342 198 H C 1.261 176.693 175.328 0.173 0.000 1.048 198 H CA 0.203 56.241 56.048 -0.018 0.000 1.204 198 H CB 1.673 31.081 29.762 -0.590 0.000 1.493 198 H HN 1.239 nan 8.280 nan 0.000 0.511 199 T N 2.906 117.270 114.554 -0.317 0.000 3.485 199 T HA -0.411 3.939 4.350 0.000 0.000 0.120 199 T C 0.943 175.802 174.700 0.265 0.000 1.733 199 T CA 2.039 64.092 62.100 -0.078 0.000 0.863 199 T CB -1.207 67.389 68.868 -0.454 0.000 0.967 199 T HN 0.803 nan 8.240 nan 0.000 0.405 200 N N 1.870 120.624 118.700 0.090 0.000 2.467 200 N HA 0.246 4.986 4.740 0.000 0.000 0.278 200 N C -0.670 174.920 175.510 0.133 0.000 1.306 200 N CA 0.076 53.205 53.050 0.131 0.000 0.905 200 N CB 0.020 38.562 38.487 0.092 0.000 1.236 200 N HN 0.770 nan 8.380 nan 0.000 0.509 201 D N 1.008 121.522 120.400 0.190 0.000 2.583 201 D HA -0.096 4.544 4.640 0.000 0.000 0.232 201 D C 1.110 177.520 176.300 0.183 0.000 1.128 201 D CA 0.004 54.160 54.000 0.259 0.000 0.859 201 D CB 0.809 41.870 40.800 0.434 0.000 1.169 201 D HN 0.347 nan 8.370 nan 0.000 0.481 202 I N 3.661 124.305 120.570 0.122 0.000 2.406 202 I HA -0.197 3.973 4.170 0.000 0.000 0.249 202 I C 1.824 177.958 176.117 0.027 0.000 1.122 202 I CA 0.390 61.723 61.300 0.055 0.000 1.431 202 I CB 0.253 38.268 38.000 0.026 0.000 1.087 202 I HN 0.332 nan 8.210 nan 0.000 0.424 203 V N 2.461 122.370 119.914 -0.007 0.000 2.287 203 V HA -0.169 3.951 4.120 0.000 0.000 0.248 203 V C -0.519 175.635 176.094 0.100 0.000 1.053 203 V CA 2.085 64.382 62.300 -0.006 0.000 1.027 203 V CB -2.241 29.509 31.823 -0.121 0.000 0.646 203 V HN 0.396 nan 8.190 nan 0.000 0.447 204 P HA -0.059 nan 4.420 nan 0.000 0.230 204 P C 1.316 178.758 177.300 0.236 0.000 1.158 204 P CA 0.924 64.187 63.100 0.271 0.000 0.769 204 P CB -0.110 31.740 31.700 0.251 0.000 0.807 205 R N -1.109 119.451 120.500 0.100 0.000 2.319 205 R HA 0.224 4.564 4.340 0.000 0.000 0.204 205 R C 0.348 176.598 176.300 -0.084 0.000 0.954 205 R CA 0.271 56.383 56.100 0.021 0.000 1.066 205 R CB -0.296 30.013 30.300 0.016 0.000 0.991 205 R HN 0.218 nan 8.270 nan 0.000 0.486 206 L N -0.217 120.935 121.223 -0.119 0.000 2.388 206 L HA 0.523 4.863 4.340 0.000 0.000 0.264 206 L C -2.437 174.246 176.870 -0.312 0.000 0.998 206 L CA -2.802 51.879 54.840 -0.265 0.000 0.817 206 L CB 2.322 44.251 42.059 -0.218 0.000 1.338 206 L HN -0.252 nan 8.230 nan 0.000 0.414 207 P HA 0.175 nan 4.420 nan 0.000 0.273 207 P C -2.577 174.310 177.300 -0.688 0.000 1.250 207 P CA -1.029 61.495 63.100 -0.960 0.000 0.793 207 P CB -0.064 30.804 31.700 -1.387 0.000 1.011 208 P HA 0.166 nan 4.420 nan 0.000 0.272 208 P C 0.931 178.231 177.300 -0.000 0.000 1.230 208 P CA -0.115 62.858 63.100 -0.211 0.000 0.788 208 P CB 0.446 32.098 31.700 -0.081 0.000 0.949 209 R N 1.315 121.829 120.500 0.023 0.000 2.152 209 R HA -0.148 4.192 4.340 0.000 0.000 0.232 209 R C 1.221 177.558 176.300 0.060 0.000 1.117 209 R CA 1.536 57.670 56.100 0.057 0.000 0.981 209 R CB -0.526 29.784 30.300 0.017 0.000 0.870 209 R HN 0.568 nan 8.270 nan 0.000 0.451 210 E N -0.571 119.651 120.200 0.037 0.000 2.478 210 E HA -0.059 4.291 4.350 0.000 0.000 0.198 210 E C 0.572 177.015 176.600 -0.261 0.000 1.046 210 E CA 0.564 56.908 56.400 -0.092 0.000 0.870 210 E CB -0.072 29.537 29.700 -0.151 0.000 0.818 210 E HN 0.232 nan 8.360 nan 0.000 0.527 211 F N -0.541 119.433 119.950 0.040 0.000 2.660 211 F HA 0.324 4.851 4.527 0.000 0.000 0.302 211 F C 1.407 177.303 175.800 0.161 0.000 1.103 211 F CA 0.198 58.279 58.000 0.135 0.000 1.340 211 F CB 0.671 39.773 39.000 0.171 0.000 1.048 211 F HN 0.047 nan 8.300 nan 0.000 0.551 212 G N -0.552 108.345 108.800 0.162 0.000 2.130 212 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 212 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 212 G C -0.368 174.486 174.900 -0.077 0.000 0.999 212 G CA -0.575 44.533 45.100 0.013 0.000 0.686 212 G HN 0.278 nan 8.290 nan 0.000 0.515 213 Y N 0.333 120.650 120.300 0.028 0.000 2.420 213 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 213 Y C 0.690 176.571 175.900 -0.032 0.000 1.094 213 Y CA -0.578 57.526 58.100 0.006 0.000 1.126 213 Y CB 2.354 40.798 38.460 -0.028 0.000 1.217 213 Y HN 0.135 nan 8.280 nan 0.000 0.462 214 S N 0.546 116.310 115.700 0.106 0.000 2.595 214 S HA 0.434 4.904 4.470 0.000 0.000 0.281 214 S C -1.650 172.947 174.600 -0.005 0.000 1.117 214 S CA -0.758 57.466 58.200 0.040 0.000 0.873 214 S CB 1.080 64.310 63.200 0.050 0.000 1.108 214 S HN 0.523 nan 8.310 nan 0.000 0.477 215 H N 1.249 120.350 119.070 0.051 0.000 2.479 215 H HA 0.487 5.043 4.556 0.000 0.000 0.335 215 H C 0.304 175.620 175.328 -0.019 0.000 1.142 215 H CA -0.368 55.692 56.048 0.020 0.000 1.234 215 H CB 1.552 31.315 29.762 0.002 0.000 1.503 215 H HN 0.709 nan 8.280 nan 0.000 0.510 216 S N 1.502 117.275 115.700 0.122 0.000 2.624 216 S HA 0.293 4.763 4.470 0.000 0.000 0.263 216 S C 0.507 175.087 174.600 -0.034 0.000 1.287 216 S CA -0.756 57.440 58.200 -0.006 0.000 0.990 216 S CB 1.468 64.615 63.200 -0.089 0.000 0.950 216 S HN 0.490 nan 8.310 nan 0.000 0.561 217 S N 1.256 116.916 115.700 -0.067 0.000 2.568 217 S HA 0.760 5.230 4.470 0.000 0.000 0.302 217 S C -2.665 171.870 174.600 -0.109 0.000 1.082 217 S CA -1.703 56.445 58.200 -0.087 0.000 1.009 217 S CB 1.014 64.172 63.200 -0.069 0.000 1.069 217 S HN 0.736 nan 8.310 nan 0.000 0.500 218 P HA 0.399 nan 4.420 nan 0.000 0.297 218 P C -1.355 175.835 177.300 -0.184 0.000 1.307 218 P CA -0.516 62.483 63.100 -0.169 0.000 0.773 218 P CB 0.553 32.105 31.700 -0.248 0.000 1.265 219 E N -0.444 119.620 120.200 -0.227 0.000 2.199 219 E HA 0.291 4.641 4.350 0.000 0.000 0.265 219 E C -1.374 175.133 176.600 -0.155 0.000 0.882 219 E CA -0.638 55.676 56.400 -0.144 0.000 0.759 219 E CB 0.814 30.442 29.700 -0.120 0.000 1.148 219 E HN 0.296 nan 8.360 nan 0.000 0.412 220 Y N 3.607 123.965 120.300 0.096 0.000 2.518 220 Y HA 0.220 4.770 4.550 0.000 0.000 0.344 220 Y C -0.580 175.479 175.900 0.264 0.000 0.982 220 Y CA -0.709 57.507 58.100 0.194 0.000 1.234 220 Y CB 0.519 39.069 38.460 0.149 0.000 1.114 220 Y HN 0.489 nan 8.280 nan 0.000 0.515 221 W N 6.736 128.144 121.300 0.180 0.000 2.314 221 W HA 0.562 5.222 4.660 0.000 0.000 0.310 221 W C -1.106 175.508 176.519 0.158 0.000 1.075 221 W CA -1.822 55.607 57.345 0.140 0.000 1.253 221 W CB 0.417 29.920 29.460 0.072 0.000 1.238 221 W HN 0.370 nan 8.180 nan 0.000 0.440 222 I N 7.970 128.492 120.570 -0.079 0.000 2.379 222 I HA 0.058 4.228 4.170 0.000 0.000 0.290 222 I C 1.138 176.866 176.117 -0.647 0.000 1.063 222 I CA 0.083 61.250 61.300 -0.221 0.000 1.351 222 I CB 0.908 38.869 38.000 -0.065 0.000 1.410 222 I HN 0.453 nan 8.210 nan 0.000 0.505 223 K N 3.381 123.384 120.400 -0.662 0.000 2.356 223 K HA 0.053 4.373 4.320 0.000 0.000 0.195 223 K C 0.820 177.208 176.600 -0.354 0.000 1.037 223 K CA 0.100 55.931 56.287 -0.760 0.000 1.014 223 K CB 0.155 32.283 32.500 -0.619 0.000 0.815 223 K HN 0.747 nan 8.250 nan 0.000 0.507 224 S N 0.702 116.302 115.700 -0.166 0.000 2.579 224 S HA 0.240 4.710 4.470 0.000 0.000 0.275 224 S C 0.741 175.374 174.600 0.055 0.000 1.345 224 S CA -0.794 57.382 58.200 -0.039 0.000 1.031 224 S CB 1.082 64.293 63.200 0.019 0.000 0.892 224 S HN 0.221 nan 8.310 nan 0.000 0.529 225 G N 0.845 109.659 108.800 0.023 0.000 2.667 225 G HA2 0.405 4.365 3.960 0.000 0.000 0.250 225 G HA3 0.405 4.365 3.960 0.000 0.000 0.250 225 G C -0.140 174.793 174.900 0.056 0.000 1.212 225 G CA -0.712 44.395 45.100 0.012 0.000 0.874 225 G HN 0.807 nan 8.290 nan 0.000 0.561 226 T N 1.248 115.795 114.554 -0.011 0.000 2.902 226 T HA 0.170 4.520 4.350 0.000 0.000 0.301 226 T C 1.303 175.471 174.700 -0.888 0.000 1.012 226 T CA 0.572 62.495 62.100 -0.295 0.000 1.151 226 T CB 0.098 68.908 68.868 -0.097 0.000 0.946 226 T HN 0.659 nan 8.240 nan 0.000 0.542 227 L N 1.019 120.873 121.223 -2.281 0.000 4.950 227 L HA -0.156 4.184 4.340 0.000 0.000 0.413 227 L C -0.094 176.238 176.870 -0.897 0.000 1.020 227 L CA 0.037 53.673 54.840 -2.007 0.000 1.239 227 L CB -1.831 39.671 42.059 -0.928 0.000 2.004 227 L HN 0.420 nan 8.230 nan 0.000 0.658 228 V N 0.125 119.790 119.914 -0.415 0.000 2.417 228 V HA 0.417 4.537 4.120 0.000 0.000 0.291 228 V C -1.861 174.449 176.094 0.360 0.000 1.024 228 V CA -1.481 60.836 62.300 0.028 0.000 0.861 228 V CB 1.612 33.436 31.823 0.001 0.000 0.985 228 V HN -0.151 nan 8.190 nan 0.000 0.436 229 P HA 0.087 nan 4.420 nan 0.000 0.265 229 P C -0.460 176.966 177.300 0.210 0.000 1.193 229 P CA 0.120 63.390 63.100 0.283 0.000 0.765 229 P CB 0.408 32.225 31.700 0.194 0.000 0.823 230 V N 3.080 123.122 119.914 0.212 0.000 2.607 230 V HA 0.440 4.560 4.120 0.000 0.000 0.289 230 V C 0.939 177.226 176.094 0.321 0.000 1.053 230 V CA -0.115 62.307 62.300 0.204 0.000 0.996 230 V CB 1.075 32.919 31.823 0.034 0.000 0.995 230 V HN 0.726 nan 8.190 nan 0.000 0.476 231 T N 1.127 115.771 114.554 0.151 0.000 2.927 231 T HA 0.445 4.795 4.350 0.000 0.000 0.286 231 T C 0.901 175.545 174.700 -0.093 0.000 1.040 231 T CA -0.743 61.280 62.100 -0.129 0.000 1.010 231 T CB 1.560 70.348 68.868 -0.134 0.000 1.177 231 T HN 0.685 nan 8.240 nan 0.000 0.546 232 R N 0.645 120.928 120.500 -0.362 0.000 2.235 232 R HA 0.054 4.394 4.340 0.000 0.000 0.213 232 R C 1.024 177.365 176.300 0.069 0.000 1.059 232 R CA 1.299 57.382 56.100 -0.029 0.000 0.997 232 R CB -0.841 29.382 30.300 -0.127 0.000 0.884 232 R HN 0.628 nan 8.270 nan 0.000 0.462 233 N N 0.564 119.270 118.700 0.011 0.000 2.461 233 N HA -0.034 4.706 4.740 0.000 0.000 0.188 233 N C 0.152 175.689 175.510 0.045 0.000 1.134 233 N CA 0.522 53.591 53.050 0.031 0.000 0.878 233 N CB 0.320 38.807 38.487 -0.001 0.000 0.972 233 N HN 0.233 nan 8.380 nan 0.000 0.456 234 D N 0.213 120.649 120.400 0.060 0.000 2.349 234 D HA 0.134 4.774 4.640 0.000 0.000 0.214 234 D C -0.041 176.284 176.300 0.042 0.000 1.063 234 D CA 0.300 54.313 54.000 0.023 0.000 0.847 234 D CB 0.798 41.606 40.800 0.014 0.000 0.933 234 D HN 0.292 nan 8.370 nan 0.000 0.513 235 I N 1.552 122.221 120.570 0.165 0.000 2.354 235 I HA 0.171 4.341 4.170 0.000 0.000 0.286 235 I C -0.303 175.983 176.117 0.281 0.000 1.007 235 I CA -0.652 60.805 61.300 0.261 0.000 1.167 235 I CB 2.073 40.354 38.000 0.468 0.000 1.320 235 I HN -0.407 nan 8.210 nan 0.000 0.458 236 V N 6.607 126.680 119.914 0.265 0.000 2.472 236 V HA 0.262 4.382 4.120 0.000 0.000 0.290 236 V C 0.287 176.536 176.094 0.259 0.000 1.037 236 V CA -0.789 61.670 62.300 0.265 0.000 0.908 236 V CB 1.882 33.876 31.823 0.286 0.000 0.985 236 V HN 0.613 nan 8.190 nan 0.000 0.454 237 K N 4.848 125.339 120.400 0.151 0.000 2.276 237 K HA 0.528 4.849 4.320 0.000 0.000 0.285 237 K C -1.101 175.465 176.600 -0.057 0.000 1.062 237 K CA -0.313 55.928 56.287 -0.078 0.000 0.918 237 K CB 0.493 32.935 32.500 -0.097 0.000 1.055 237 K HN 0.567 nan 8.250 nan 0.000 0.477 238 I N 4.585 125.092 120.570 -0.105 0.000 2.389 238 I HA 0.166 4.336 4.170 0.000 0.000 0.288 238 I C -0.135 175.913 176.117 -0.116 0.000 0.999 238 I CA -0.521 60.734 61.300 -0.076 0.000 1.129 238 I CB 1.709 39.666 38.000 -0.071 0.000 1.288 238 I HN 0.529 nan 8.210 nan 0.000 0.444 239 E N 4.806 124.955 120.200 -0.086 0.000 2.214 239 E HA 0.732 5.082 4.350 0.000 0.000 0.274 239 E C -0.207 176.354 176.600 -0.064 0.000 0.977 239 E CA -0.858 55.493 56.400 -0.082 0.000 0.827 239 E CB 2.020 31.684 29.700 -0.060 0.000 1.130 239 E HN 0.810 nan 8.360 nan 0.000 0.394 240 G N 2.117 110.882 108.800 -0.058 0.000 3.326 240 G HA2 -0.116 3.844 3.960 0.000 0.000 0.681 240 G HA3 -0.116 3.844 3.960 0.000 0.000 0.681 240 G C -0.507 174.373 174.900 -0.034 0.000 1.255 240 G CA -1.057 44.018 45.100 -0.042 0.000 0.976 240 G HN 0.441 nan 8.290 nan 0.000 0.563 241 I N 2.714 123.271 120.570 -0.022 0.000 2.741 241 I HA 0.062 4.232 4.170 0.000 0.000 0.288 241 I C 0.836 176.959 176.117 0.010 0.000 1.192 241 I CA 0.714 62.013 61.300 -0.002 0.000 1.426 241 I CB 0.425 38.427 38.000 0.002 0.000 1.367 241 I HN 0.706 nan 8.210 nan 0.000 0.563 242 D N 3.337 123.759 120.400 0.037 0.000 3.041 242 D HA -0.162 4.478 4.640 0.000 0.000 0.220 242 D C 0.322 176.622 176.300 0.001 0.000 1.157 242 D CA 1.010 55.032 54.000 0.037 0.000 0.876 242 D CB -0.992 39.821 40.800 0.022 0.000 1.107 242 D HN 0.674 nan 8.370 nan 0.000 0.422 243 A N 0.219 123.026 122.820 -0.021 0.000 2.448 243 A HA 0.481 4.801 4.320 0.000 0.000 0.239 243 A C 1.206 178.744 177.584 -0.076 0.000 1.080 243 A CA 0.865 52.871 52.037 -0.051 0.000 0.779 243 A CB 0.483 19.442 19.000 -0.068 0.000 1.026 243 A HN 0.313 nan 8.150 nan 0.000 0.499 244 T N -2.398 112.101 114.554 -0.091 0.000 2.938 244 T HA 0.696 5.046 4.350 0.000 0.000 0.285 244 T C 0.921 175.517 174.700 -0.174 0.000 1.028 244 T CA 0.243 62.266 62.100 -0.128 0.000 1.005 244 T CB 1.483 70.296 68.868 -0.091 0.000 1.157 244 T HN 2.395 nan 8.240 nan 0.000 0.550 245 G N -0.968 107.686 108.800 -0.243 0.000 2.238 245 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 245 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 245 G C 0.513 175.018 174.900 -0.659 0.000 0.996 245 G CA 0.221 45.149 45.100 -0.287 0.000 0.632 245 G HN 1.272 nan 8.290 nan 0.000 0.503 246 G N -0.248 108.036 108.800 -0.861 0.000 3.310 246 G HA2 0.420 4.380 3.960 0.000 0.000 0.176 246 G HA3 0.420 4.380 3.960 0.000 0.000 0.176 246 G C 1.018 174.999 174.900 -1.532 0.000 1.307 246 G CA 0.933 44.983 45.100 -1.750 0.000 0.935 246 G HN 0.343 nan 8.290 nan 0.000 0.628 247 N N 0.514 118.646 118.700 -0.947 0.000 2.223 247 N HA -0.129 4.611 4.740 0.000 0.000 0.185 247 N C 0.559 175.965 175.510 -0.175 0.000 1.016 247 N CA 0.693 53.575 53.050 -0.280 0.000 0.863 247 N CB -0.128 38.361 38.487 0.003 0.000 0.983 247 N HN 0.287 nan 8.380 nan 0.000 0.429 248 N N 1.628 120.216 118.700 -0.187 0.000 3.178 248 N HA 0.036 4.776 4.740 0.000 0.000 0.300 248 N C -1.248 174.199 175.510 -0.105 0.000 1.242 248 N CA 0.138 53.136 53.050 -0.086 0.000 1.192 248 N CB -0.150 38.314 38.487 -0.039 0.000 1.463 248 N HN 0.282 nan 8.380 nan 0.000 0.539 249 Q N 0.787 120.530 119.800 -0.094 0.000 2.377 249 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 249 Q C -2.303 173.678 176.000 -0.032 0.000 1.077 249 Q CA -2.005 53.752 55.803 -0.077 0.000 0.820 249 Q CB 2.234 30.920 28.738 -0.087 0.000 1.347 249 Q HN 0.367 nan 8.270 nan 0.000 0.444 250 P HA 0.056 nan 4.420 nan 0.000 0.231 250 P C -1.534 175.767 177.300 0.001 0.000 1.811 250 P CA 0.021 63.116 63.100 -0.009 0.000 1.051 250 P CB -0.145 31.548 31.700 -0.011 0.000 1.951 251 N N 1.481 120.185 118.700 0.008 0.000 2.831 251 N HA 0.325 5.065 4.740 0.000 0.000 0.276 251 N C -0.941 174.582 175.510 0.022 0.000 1.416 251 N CA -1.427 51.634 53.050 0.017 0.000 0.799 251 N CB 0.551 39.052 38.487 0.024 0.000 1.554 251 N HN -0.002 nan 8.380 nan 0.000 0.541 252 I N 0.949 121.534 120.570 0.025 0.000 2.416 252 I HA 0.374 4.544 4.170 0.000 0.000 0.288 252 I C -2.232 173.907 176.117 0.037 0.000 1.051 252 I CA -1.548 59.769 61.300 0.028 0.000 1.375 252 I CB 0.422 38.437 38.000 0.025 0.000 1.407 252 I HN 0.508 nan 8.210 nan 0.000 0.516 253 P HA 0.298 nan 4.420 nan 0.000 0.286 253 P C -1.539 175.798 177.300 0.060 0.000 1.293 253 P CA -0.209 62.923 63.100 0.054 0.000 0.770 253 P CB 0.617 32.346 31.700 0.048 0.000 1.206 254 D N -2.171 118.278 120.400 0.082 0.000 2.837 254 D HA 0.290 4.930 4.640 0.000 0.000 0.220 254 D C 0.648 177.027 176.300 0.132 0.000 1.236 254 D CA -0.543 53.513 54.000 0.093 0.000 0.838 254 D CB 1.101 41.953 40.800 0.086 0.000 1.647 254 D HN 0.101 nan 8.370 nan 0.000 0.486 255 I N 2.692 123.342 120.570 0.134 0.000 2.400 255 I HA 0.090 4.260 4.170 0.000 0.000 0.248 255 I C -1.019 175.245 176.117 0.245 0.000 1.109 255 I CA 0.022 61.432 61.300 0.183 0.000 1.425 255 I CB -0.659 37.430 38.000 0.149 0.000 1.094 255 I HN 0.392 nan 8.210 nan 0.000 0.425 256 P HA -0.075 nan 4.420 nan 0.000 0.221 256 P C 1.404 178.849 177.300 0.242 0.000 1.150 256 P CA 1.253 64.461 63.100 0.181 0.000 0.800 256 P CB 0.010 31.772 31.700 0.103 0.000 0.787 257 A N -0.773 122.205 122.820 0.265 0.000 2.067 257 A HA -0.226 4.094 4.320 0.000 0.000 0.219 257 A C 2.185 180.068 177.584 0.498 0.000 1.158 257 A CA 1.558 53.829 52.037 0.390 0.000 0.661 257 A CB -1.618 17.533 19.000 0.250 0.000 0.801 257 A HN 0.182 nan 8.150 nan 0.000 0.452 258 H N 0.206 119.498 119.070 0.369 0.000 2.389 258 H HA 0.065 4.621 4.556 0.000 0.000 0.299 258 H C 1.283 176.973 175.328 0.603 0.000 1.081 258 H CA 1.540 57.896 56.048 0.513 0.000 1.345 258 H CB -0.193 29.809 29.762 0.400 0.000 1.393 258 H HN 0.383 nan 8.280 nan 0.000 0.520 259 L N -0.730 120.704 121.223 0.352 0.000 2.627 259 L HA 0.041 4.381 4.340 0.000 0.000 0.232 259 L C 0.178 177.156 176.870 0.179 0.000 1.150 259 L CA -0.122 54.814 54.840 0.161 0.000 0.917 259 L CB -0.045 42.101 42.059 0.145 0.000 1.104 259 L HN 0.368 nan 8.230 nan 0.000 0.445 260 W N 0.373 121.617 121.300 -0.094 0.000 2.483 260 W HA 0.288 4.949 4.660 0.000 0.000 0.291 260 W C -1.724 174.435 176.519 -0.599 0.000 0.997 260 W CA -0.555 56.615 57.345 -0.291 0.000 1.591 260 W CB 1.054 30.334 29.460 -0.300 0.000 1.434 260 W HN -0.061 nan 8.180 nan 0.000 0.420 261 Y N 6.389 126.360 120.300 -0.548 0.000 2.686 261 Y HA 0.182 4.733 4.550 0.000 0.000 0.331 261 Y C 0.326 175.979 175.900 -0.412 0.000 0.996 261 Y CA -0.267 57.588 58.100 -0.408 0.000 1.293 261 Y CB 0.008 38.425 38.460 -0.072 0.000 1.092 261 Y HN 0.384 nan 8.280 nan 0.000 0.524 262 F N -0.477 119.143 119.950 -0.550 0.000 2.552 262 F HA -0.321 4.206 4.527 0.000 0.000 0.588 262 F C 1.094 176.375 175.800 -0.865 0.000 0.507 262 F CA 1.350 59.045 58.000 -0.508 0.000 1.012 262 F CB -1.448 37.352 39.000 -0.334 0.000 1.788 262 F HN 0.579 nan 8.300 nan 0.000 0.260 263 G N -1.170 106.924 108.800 -1.176 0.000 2.430 263 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 263 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 263 G C -1.440 172.802 174.900 -1.097 0.000 1.330 263 G CA -0.868 43.309 45.100 -1.538 0.000 0.813 263 G HN 0.093 nan 8.290 nan 0.000 0.487 264 L N 0.402 121.303 121.223 -0.537 0.000 2.543 264 L HA 0.435 4.775 4.340 0.000 0.000 0.285 264 L C 0.510 177.213 176.870 -0.278 0.000 1.236 264 L CA 0.567 55.317 54.840 -0.150 0.000 0.871 264 L CB 0.503 42.559 42.059 -0.005 0.000 1.121 264 L HN 0.591 nan 8.230 nan 0.000 0.501 265 I N 0.661 121.046 120.570 -0.308 0.000 2.743 265 I HA 0.485 4.655 4.170 0.000 0.000 0.292 265 I C 0.484 176.163 176.117 -0.730 0.000 1.343 265 I CA 0.361 61.349 61.300 -0.520 0.000 1.038 265 I CB 1.864 39.502 38.000 -0.604 0.000 1.311 265 I HN 0.652 nan 8.210 nan 0.000 0.426 266 G N 3.446 111.621 108.800 -1.042 0.000 2.175 266 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 266 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 266 G C 0.476 174.918 174.900 -0.763 0.000 0.982 266 G CA 0.524 44.733 45.100 -1.485 0.000 0.641 266 G HN 1.003 nan 8.290 nan 0.000 0.527 267 T N -3.007 111.297 114.554 -0.417 0.000 3.084 267 T HA 0.439 4.789 4.350 0.000 0.000 0.270 267 T C 1.058 175.706 174.700 -0.087 0.000 1.008 267 T CA 0.488 62.485 62.100 -0.172 0.000 0.900 267 T CB 0.140 68.954 68.868 -0.089 0.000 1.084 267 T HN 0.838 nan 8.240 nan 0.000 0.538 268 c N 3.033 121.587 118.600 -0.076 0.000 2.648 268 c HA 0.525 5.095 4.570 0.000 0.000 0.419 268 c C 0.706 174.833 174.090 0.061 0.000 1.352 268 c CA -0.710 55.628 56.329 0.015 0.000 1.816 268 c CB -1.458 41.084 42.510 0.053 0.000 2.598 268 c HN 0.466 nan 8.230 nan 0.000 0.598 269 L N 0.000 121.248 121.223 0.041 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.867 54.840 0.046 0.000 0.813 269 L CB 0.000 42.075 42.059 0.027 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502