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 2f5x_1_A DATA FIRST_RESID 2 DATA SEQUENCE YPERPVNXVV PFAAGGPTDN VARSLAESXR PTLGETVVVE NKGGAGGTIG DATA SEQUENCE TTQVARAQPD GYSILLXHAG FSTAPSLYKN PGYEPYTSFE PIGLVVDVPX DATA SEQUENCE TIIARGDFPP NNIKELAEYV KKNADKISLA NAGIGAASHL cGTXLVEALG DATA SEQUENCE VNLLTIPYKG TAPAXNDLLG KQVDLXcDQT TNTTQQITSG KVKAYAVTSL DATA SEQUENCE KRVPTLPDLP TXDESGYKGF EVGIWHGXWA PKGTPKPVVD KLVKSLQAGL DATA SEQUENCE ADPKFQERXK QLGAEVLTNE ANPEALQAKV KQQVPQWAEL FKKAGVEKQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.908 175.900 0.013 0.000 1.272 2 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 2 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 3 P HA 0.344 nan 4.420 nan 0.000 0.292 3 P C -0.703 176.535 177.300 -0.102 0.000 1.283 3 P CA -0.394 62.269 63.100 -0.729 0.000 0.835 3 P CB 1.675 32.840 31.700 -0.892 0.000 1.017 4 E N 2.197 122.478 120.200 0.135 0.000 2.498 4 E HA 0.115 4.465 4.350 -0.000 0.000 0.203 4 E C 0.400 177.000 176.600 -0.002 0.000 1.013 4 E CA -0.461 55.971 56.400 0.055 0.000 0.927 4 E CB 0.353 30.093 29.700 0.068 0.000 1.012 4 E HN 0.503 nan 8.360 nan 0.000 0.482 5 R N -0.360 120.149 120.500 0.016 0.000 2.752 5 R HA 0.486 4.825 4.340 -0.000 0.000 0.271 5 R C -3.293 173.037 176.300 0.050 0.000 1.026 5 R CA -2.279 53.791 56.100 -0.051 0.000 0.901 5 R CB 0.176 30.356 30.300 -0.201 0.000 1.243 5 R HN -0.280 nan 8.270 nan 0.000 0.463 6 P HA -0.008 nan 4.420 nan 0.000 0.266 6 P C -0.677 176.725 177.300 0.170 0.000 1.193 6 P CA -0.257 62.882 63.100 0.065 0.000 0.770 6 P CB 0.522 32.241 31.700 0.031 0.000 0.836 7 V N 3.963 123.968 119.914 0.152 0.000 2.394 7 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 7 V C 0.627 176.799 176.094 0.130 0.000 1.031 7 V CA -0.247 62.168 62.300 0.192 0.000 0.881 7 V CB 0.773 32.664 31.823 0.113 0.000 0.982 7 V HN 0.532 nan 8.190 nan 0.000 0.451 11 V N 6.654 126.588 119.914 0.033 0.000 2.334 11 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 11 V C -2.006 174.072 176.094 -0.026 0.000 1.016 11 V CA -1.724 60.611 62.300 0.057 0.000 0.832 11 V CB 2.185 34.079 31.823 0.118 0.000 0.999 11 V HN 0.786 nan 8.190 nan 0.000 0.439 12 P HA 0.191 nan 4.420 nan 0.000 0.271 12 P C -0.724 176.062 177.300 -0.856 0.000 1.535 12 P CA 0.634 63.441 63.100 -0.488 0.000 0.820 12 P CB -0.345 30.968 31.700 -0.645 0.000 1.606 13 F N -0.979 118.960 119.950 -0.018 0.000 2.662 13 F HA 0.579 5.106 4.527 -0.000 0.000 0.312 13 F C 0.218 176.032 175.800 0.022 0.000 1.113 13 F CA -1.764 56.241 58.000 0.009 0.000 0.951 13 F CB 0.564 39.580 39.000 0.027 0.000 1.344 13 F HN -0.333 nan 8.300 nan 0.000 0.462 14 A N 1.134 124.104 122.820 0.251 0.000 2.531 14 A HA 0.520 4.840 4.320 -0.000 0.000 0.236 14 A C 0.259 177.918 177.584 0.126 0.000 1.062 14 A CA 0.152 52.277 52.037 0.146 0.000 0.760 14 A CB -0.422 18.655 19.000 0.130 0.000 0.995 14 A HN 1.157 nan 8.150 nan 0.000 0.501 15 A N 1.132 124.004 122.820 0.087 0.000 2.520 15 A HA 0.485 4.805 4.320 -0.000 0.000 0.235 15 A C 1.667 179.285 177.584 0.057 0.000 1.065 15 A CA 0.836 52.915 52.037 0.070 0.000 0.764 15 A CB -0.561 18.471 19.000 0.052 0.000 1.002 15 A HN 2.793 nan 8.150 nan 0.000 0.502 16 G N 0.609 109.439 108.800 0.049 0.000 2.175 16 G HA2 0.031 3.991 3.960 -0.000 0.000 0.244 16 G HA3 0.031 3.991 3.960 -0.000 0.000 0.244 16 G C 0.875 175.788 174.900 0.022 0.000 0.982 16 G CA 0.610 45.728 45.100 0.031 0.000 0.641 16 G HN 1.903 nan 8.290 nan 0.000 0.527 17 G N -0.084 108.737 108.800 0.034 0.000 2.583 17 G HA2 0.719 4.678 3.960 -0.000 0.000 0.280 17 G HA3 0.719 4.678 3.960 -0.000 0.000 0.280 17 G C -0.475 174.436 174.900 0.018 0.000 1.376 17 G CA -0.105 45.002 45.100 0.012 0.000 1.043 17 G HN 0.072 nan 8.290 nan 0.000 0.538 18 P HA -0.065 nan 4.420 nan 0.000 0.215 18 P C 1.744 179.091 177.300 0.078 0.000 1.157 18 P CA 1.772 64.879 63.100 0.013 0.000 0.863 18 P CB -0.057 31.635 31.700 -0.014 0.000 0.787 19 T N -0.458 114.185 114.554 0.148 0.000 2.821 19 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 19 T C 1.595 176.408 174.700 0.189 0.000 1.046 19 T CA 1.743 64.007 62.100 0.273 0.000 1.139 19 T CB -1.026 68.055 68.868 0.355 0.000 0.871 19 T HN 0.169 nan 8.240 nan 0.000 0.454 20 D N 1.308 121.797 120.400 0.148 0.000 2.117 20 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 20 D C 2.059 178.412 176.300 0.089 0.000 0.987 20 D CA 0.927 54.997 54.000 0.116 0.000 0.829 20 D CB -0.178 40.681 40.800 0.098 0.000 0.961 20 D HN 0.118 nan 8.370 nan 0.000 0.460 21 N N -0.276 118.465 118.700 0.067 0.000 2.120 21 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 21 N C 1.968 177.515 175.510 0.062 0.000 1.024 21 N CA 0.896 53.973 53.050 0.045 0.000 0.852 21 N CB -0.520 37.974 38.487 0.012 0.000 1.003 21 N HN 0.156 nan 8.380 nan 0.000 0.424 22 V N 1.520 121.472 119.914 0.063 0.000 2.295 22 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 22 V C 2.421 178.625 176.094 0.184 0.000 1.049 22 V CA 1.836 64.200 62.300 0.106 0.000 1.024 22 V CB -1.041 30.781 31.823 -0.002 0.000 0.648 22 V HN 0.305 nan 8.190 nan 0.000 0.447 23 A N -0.074 122.830 122.820 0.140 0.000 1.902 23 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 23 A C 2.378 180.021 177.584 0.099 0.000 1.181 23 A CA 1.945 54.053 52.037 0.119 0.000 0.623 23 A CB -0.494 18.576 19.000 0.116 0.000 0.818 23 A HN 0.514 nan 8.150 nan 0.000 0.443 24 R N -0.511 120.047 120.500 0.097 0.000 2.115 24 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 24 R C 2.467 178.825 176.300 0.097 0.000 1.100 24 R CA 1.318 57.466 56.100 0.080 0.000 0.980 24 R CB -0.250 30.089 30.300 0.065 0.000 0.875 24 R HN 0.498 nan 8.270 nan 0.000 0.445 25 S N 1.144 116.936 115.700 0.153 0.000 2.368 25 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 25 S C 1.745 176.497 174.600 0.254 0.000 1.029 25 S CA 0.785 59.129 58.200 0.239 0.000 0.988 25 S CB -0.150 63.229 63.200 0.298 0.000 0.838 25 S HN 0.143 nan 8.310 nan 0.000 0.462 26 L N 2.086 123.403 121.223 0.157 0.000 2.093 26 L HA 0.064 4.403 4.340 -0.000 0.000 0.208 26 L C 2.338 179.130 176.870 -0.130 0.000 1.085 26 L CA 1.701 56.398 54.840 -0.238 0.000 0.755 26 L CB -1.078 40.820 42.059 -0.269 0.000 0.904 26 L HN 0.241 nan 8.230 nan 0.000 0.435 27 A N -0.735 122.069 122.820 -0.026 0.000 1.917 27 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 27 A C 2.341 179.917 177.584 -0.014 0.000 1.182 27 A CA 2.035 54.065 52.037 -0.013 0.000 0.633 27 A CB -0.740 18.271 19.000 0.019 0.000 0.819 27 A HN 0.638 nan 8.150 nan 0.000 0.448 28 E N 0.556 120.761 120.200 0.008 0.000 2.072 28 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 28 E C 1.403 178.000 176.600 -0.005 0.000 0.985 28 E CA 0.846 57.254 56.400 0.014 0.000 0.801 28 E CB -0.135 29.590 29.700 0.042 0.000 0.750 28 E HN 0.729 nan 8.360 nan 0.000 0.452 32 P HA -0.107 nan 4.420 nan 0.000 0.215 32 P C 1.072 178.359 177.300 -0.021 0.000 1.153 32 P CA 2.521 65.611 63.100 -0.018 0.000 0.853 32 P CB -0.008 31.684 31.700 -0.013 0.000 0.788 33 T N -3.205 111.334 114.554 -0.025 0.000 2.976 33 T HA -0.008 4.341 4.350 -0.000 0.000 0.257 33 T C 1.737 176.421 174.700 -0.028 0.000 1.051 33 T CA 0.329 62.415 62.100 -0.024 0.000 1.141 33 T CB -1.155 67.698 68.868 -0.024 0.000 0.881 33 T HN -0.099 nan 8.240 nan 0.000 0.461 34 L N 2.178 123.378 121.223 -0.037 0.000 2.083 34 L HA 0.264 4.604 4.340 -0.000 0.000 0.209 34 L C 2.016 178.843 176.870 -0.073 0.000 1.083 34 L CA 2.003 56.810 54.840 -0.054 0.000 0.752 34 L CB -1.123 40.901 42.059 -0.058 0.000 0.899 34 L HN 0.684 nan 8.230 nan 0.000 0.433 35 G N -1.281 107.487 108.800 -0.053 0.000 2.143 35 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.249 35 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.249 35 G C 0.223 175.089 174.900 -0.056 0.000 0.981 35 G CA 0.435 45.505 45.100 -0.049 0.000 0.665 35 G HN 0.430 nan 8.290 nan 0.000 0.528 36 E N -0.407 119.757 120.200 -0.059 0.000 2.430 36 E HA 0.486 4.836 4.350 -0.000 0.000 0.279 36 E C 0.302 176.885 176.600 -0.028 0.000 1.003 36 E CA 0.167 56.540 56.400 -0.045 0.000 0.801 36 E CB 1.245 30.909 29.700 -0.060 0.000 1.313 36 E HN 0.426 nan 8.360 nan 0.000 0.459 37 T N -1.597 112.950 114.554 -0.012 0.000 2.918 37 T HA 0.398 4.747 4.350 -0.000 0.000 0.302 37 T C 0.394 175.099 174.700 0.009 0.000 1.045 37 T CA -0.620 61.479 62.100 -0.001 0.000 1.114 37 T CB 0.597 69.467 68.868 0.004 0.000 0.965 37 T HN 0.100 nan 8.240 nan 0.000 0.540 38 V N 2.942 122.863 119.914 0.011 0.000 2.398 38 V HA 0.395 4.514 4.120 -0.000 0.000 0.286 38 V C -0.031 176.081 176.094 0.030 0.000 1.026 38 V CA -0.839 61.475 62.300 0.024 0.000 0.868 38 V CB 1.577 33.408 31.823 0.014 0.000 0.982 38 V HN 0.866 nan 8.190 nan 0.000 0.443 39 V N 6.014 125.953 119.914 0.041 0.000 2.347 39 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 39 V C 0.117 176.238 176.094 0.045 0.000 1.021 39 V CA -0.605 61.718 62.300 0.039 0.000 0.847 39 V CB 1.682 33.528 31.823 0.038 0.000 0.990 39 V HN 0.613 nan 8.190 nan 0.000 0.444 40 V N 5.433 125.372 119.914 0.043 0.000 2.555 40 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 40 V C 0.301 176.422 176.094 0.044 0.000 1.044 40 V CA -0.217 62.113 62.300 0.049 0.000 1.026 40 V CB 0.974 32.830 31.823 0.054 0.000 0.981 40 V HN 0.907 nan 8.190 nan 0.000 0.480 41 E N 3.748 123.974 120.200 0.043 0.000 2.199 41 E HA 0.393 4.743 4.350 -0.000 0.000 0.265 41 E C -1.065 175.553 176.600 0.030 0.000 0.882 41 E CA -0.661 55.759 56.400 0.033 0.000 0.759 41 E CB 1.668 31.385 29.700 0.029 0.000 1.148 41 E HN 0.690 nan 8.360 nan 0.000 0.412 42 N N 2.652 121.369 118.700 0.028 0.000 2.425 42 N HA 0.206 4.946 4.740 -0.000 0.000 0.268 42 N C -0.962 174.548 175.510 -0.000 0.000 0.991 42 N CA -0.541 52.526 53.050 0.028 0.000 0.931 42 N CB 0.852 39.368 38.487 0.049 0.000 1.130 42 N HN 0.080 nan 8.380 nan 0.000 0.493 43 K N 1.619 121.997 120.400 -0.037 0.000 2.687 43 K HA 0.326 4.646 4.320 -0.000 0.000 0.197 43 K C -0.134 176.387 176.600 -0.132 0.000 1.049 43 K CA -0.470 55.775 56.287 -0.070 0.000 1.030 43 K CB 1.276 33.731 32.500 -0.074 0.000 1.261 43 K HN 0.669 nan 8.250 nan 0.000 0.565 44 G N -0.167 108.579 108.800 -0.090 0.000 2.537 44 G HA2 0.635 4.595 3.960 -0.000 0.000 0.273 44 G HA3 0.635 4.595 3.960 -0.000 0.000 0.273 44 G C -0.031 174.802 174.900 -0.112 0.000 1.189 44 G CA -0.075 44.956 45.100 -0.115 0.000 0.881 44 G HN 0.535 nan 8.290 nan 0.000 0.535 45 G N -1.946 106.781 108.800 -0.122 0.000 2.351 45 G HA2 0.495 4.455 3.960 -0.000 0.000 0.472 45 G HA3 0.495 4.455 3.960 -0.000 0.000 0.472 45 G C 0.284 175.112 174.900 -0.119 0.000 1.570 45 G CA 0.552 45.599 45.100 -0.089 0.000 0.921 45 G HN 2.332 nan 8.290 nan 0.000 0.674 46 A N -0.253 122.531 122.820 -0.061 0.000 2.640 46 A HA 0.362 4.681 4.320 -0.000 0.000 0.300 46 A C 2.619 180.186 177.584 -0.028 0.000 1.499 46 A CA 2.139 54.150 52.037 -0.044 0.000 0.759 46 A CB -1.375 17.531 19.000 -0.156 0.000 1.048 46 A HN 3.165 nan 8.150 nan 0.000 0.450 47 G N -2.130 106.692 108.800 0.038 0.000 2.179 47 G HA2 0.212 4.172 3.960 -0.000 0.000 0.257 47 G HA3 0.212 4.172 3.960 -0.000 0.000 0.257 47 G C 1.185 176.094 174.900 0.016 0.000 1.010 47 G CA 0.981 46.167 45.100 0.145 0.000 0.736 47 G HN 3.005 nan 8.290 nan 0.000 0.513 48 G N -2.278 106.290 108.800 -0.386 0.000 2.195 48 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.224 48 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.224 48 G C 1.616 176.271 174.900 -0.407 0.000 0.990 48 G CA 1.480 46.151 45.100 -0.716 0.000 0.639 48 G HN 2.117 nan 8.290 nan 0.000 0.514 49 T N -0.726 113.661 114.554 -0.278 0.000 2.904 49 T HA 0.148 4.498 4.350 -0.000 0.000 0.267 49 T C 2.277 176.840 174.700 -0.229 0.000 1.059 49 T CA 1.348 63.307 62.100 -0.234 0.000 1.137 49 T CB -0.060 68.603 68.868 -0.342 0.000 0.879 49 T HN 0.201 nan 8.240 nan 0.000 0.467 50 I N 2.492 122.918 120.570 -0.240 0.000 2.179 50 I HA 0.016 4.186 4.170 -0.000 0.000 0.242 50 I C 2.961 178.973 176.117 -0.175 0.000 1.088 50 I CA 1.456 62.645 61.300 -0.185 0.000 1.357 50 I CB -1.857 36.045 38.000 -0.163 0.000 1.051 50 I HN 0.451 nan 8.210 nan 0.000 0.409 51 G N 0.103 108.767 108.800 -0.228 0.000 2.418 51 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 51 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 51 G C 1.684 176.477 174.900 -0.177 0.000 1.158 51 G CA 1.303 46.285 45.100 -0.197 0.000 0.771 51 G HN 0.322 nan 8.290 nan 0.000 0.545 52 T N 0.914 115.310 114.554 -0.264 0.000 2.746 52 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 52 T C 2.635 177.246 174.700 -0.149 0.000 1.039 52 T CA 1.788 63.696 62.100 -0.320 0.000 1.142 52 T CB -0.487 67.967 68.868 -0.690 0.000 0.866 52 T HN 0.281 nan 8.240 nan 0.000 0.444 53 T N 1.785 116.258 114.554 -0.136 0.000 2.788 53 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 53 T C 2.038 176.714 174.700 -0.040 0.000 1.044 53 T CA 1.292 63.365 62.100 -0.045 0.000 1.139 53 T CB -0.286 68.556 68.868 -0.043 0.000 0.867 53 T HN 0.455 nan 8.240 nan 0.000 0.454 54 Q N 0.477 120.248 119.800 -0.048 0.000 2.061 54 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 54 Q C 2.292 178.298 176.000 0.010 0.000 0.984 54 Q CA 1.608 57.395 55.803 -0.027 0.000 0.846 54 Q CB -0.210 28.508 28.738 -0.034 0.000 0.902 54 Q HN 0.379 nan 8.270 nan 0.000 0.421 55 V N 0.906 120.855 119.914 0.059 0.000 2.427 55 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 55 V C 2.389 178.545 176.094 0.104 0.000 1.051 55 V CA 1.538 63.926 62.300 0.147 0.000 1.048 55 V CB -1.090 30.885 31.823 0.253 0.000 0.666 55 V HN 0.512 nan 8.190 nan 0.000 0.456 56 A N 0.275 123.090 122.820 -0.009 0.000 1.978 56 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 56 A C 2.298 179.749 177.584 -0.221 0.000 1.170 56 A CA 1.814 53.598 52.037 -0.421 0.000 0.636 56 A CB -0.422 18.320 19.000 -0.431 0.000 0.810 56 A HN 0.563 nan 8.150 nan 0.000 0.448 57 R N -0.833 119.606 120.500 -0.102 0.000 2.334 57 R HA 0.371 4.711 4.340 -0.000 0.000 0.216 57 R C 0.675 176.954 176.300 -0.034 0.000 0.905 57 R CA 0.252 56.312 56.100 -0.068 0.000 1.064 57 R CB 0.011 30.280 30.300 -0.052 0.000 1.046 57 R HN 0.458 nan 8.270 nan 0.000 0.508 58 A N 1.174 123.986 122.820 -0.013 0.000 2.313 58 A HA 0.158 4.478 4.320 -0.000 0.000 0.261 58 A C 0.093 177.690 177.584 0.021 0.000 1.090 58 A CA -0.497 51.551 52.037 0.018 0.000 0.807 58 A CB 0.447 19.477 19.000 0.050 0.000 1.055 58 A HN 0.064 nan 8.150 nan 0.000 0.492 59 Q N 0.995 120.819 119.800 0.039 0.000 2.286 59 Q HA 0.122 4.462 4.340 -0.000 0.000 0.290 59 Q C -2.046 173.985 176.000 0.052 0.000 1.049 59 Q CA -1.170 54.660 55.803 0.045 0.000 0.923 59 Q CB 0.217 28.994 28.738 0.065 0.000 1.183 59 Q HN 0.405 nan 8.270 nan 0.000 0.383 60 P HA 0.028 nan 4.420 nan 0.000 0.225 60 P C -0.489 176.813 177.300 0.003 0.000 1.768 60 P CA 0.008 63.117 63.100 0.016 0.000 0.943 60 P CB -0.189 31.512 31.700 0.001 0.000 1.936 61 D N -1.328 119.092 120.400 0.033 0.000 2.433 61 D HA 0.151 4.790 4.640 -0.000 0.000 0.211 61 D C 1.456 177.652 176.300 -0.172 0.000 1.114 61 D CA 0.034 54.053 54.000 0.030 0.000 0.837 61 D CB -0.353 40.584 40.800 0.228 0.000 0.984 61 D HN 0.248 nan 8.370 nan 0.000 0.505 62 G N 0.027 108.714 108.800 -0.188 0.000 2.175 62 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.244 62 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.244 62 G C 0.460 175.270 174.900 -0.151 0.000 0.982 62 G CA 0.324 45.225 45.100 -0.332 0.000 0.641 62 G HN 0.357 nan 8.290 nan 0.000 0.527 63 Y N 1.480 121.898 120.300 0.196 0.000 2.466 63 Y HA 0.507 5.057 4.550 -0.000 0.000 0.272 63 Y C 1.333 177.300 175.900 0.111 0.000 1.169 63 Y CA 0.646 58.848 58.100 0.171 0.000 1.285 63 Y CB 0.788 39.329 38.460 0.134 0.000 1.078 63 Y HN 0.215 nan 8.280 nan 0.000 0.523 64 S N 1.617 117.431 115.700 0.189 0.000 2.659 64 S HA 0.614 5.084 4.470 -0.000 0.000 0.312 64 S C -0.495 174.183 174.600 0.130 0.000 1.114 64 S CA -0.754 57.532 58.200 0.143 0.000 1.063 64 S CB 0.831 64.105 63.200 0.124 0.000 0.996 64 S HN 0.276 nan 8.310 nan 0.000 0.478 65 I N 0.249 120.892 120.570 0.123 0.000 3.002 65 I HA 0.792 4.962 4.170 -0.000 0.000 0.310 65 I C -1.499 174.692 176.117 0.123 0.000 1.087 65 I CA -1.441 59.937 61.300 0.130 0.000 1.017 65 I CB 1.631 39.693 38.000 0.104 0.000 1.226 65 I HN 0.462 nan 8.210 nan 0.000 0.443 66 L N 3.971 125.280 121.223 0.144 0.000 2.322 66 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 66 L C -1.046 175.921 176.870 0.161 0.000 1.014 66 L CA -0.322 54.584 54.840 0.111 0.000 0.815 66 L CB 1.543 43.611 42.059 0.015 0.000 1.247 66 L HN 0.759 nan 8.230 nan 0.000 0.421 70 A N 0.075 122.389 122.820 -0.844 0.000 2.084 70 A HA -0.021 4.298 4.320 -0.000 0.000 0.221 70 A C 2.306 179.796 177.584 -0.157 0.000 1.161 70 A CA 2.209 53.631 52.037 -1.025 0.000 0.653 70 A CB -1.752 16.703 19.000 -0.908 0.000 0.802 70 A HN 1.004 nan 8.150 nan 0.000 0.457 71 G N -1.308 107.603 108.800 0.186 0.000 2.462 71 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 71 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 71 G C 1.329 176.346 174.900 0.195 0.000 1.121 71 G CA 1.002 46.236 45.100 0.223 0.000 0.758 71 G HN 0.571 nan 8.290 nan 0.000 0.559 72 F N 2.587 122.528 119.950 -0.016 0.000 2.154 72 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 72 F C 2.864 178.802 175.800 0.229 0.000 1.087 72 F CA 2.112 60.114 58.000 0.003 0.000 1.274 72 F CB 0.094 38.997 39.000 -0.161 0.000 1.009 72 F HN 0.265 nan 8.300 nan 0.000 0.485 73 S N -1.792 114.234 115.700 0.543 0.000 2.503 73 S HA -0.060 4.409 4.470 -0.000 0.000 0.217 73 S C 1.820 176.695 174.600 0.458 0.000 0.999 73 S CA 0.655 59.205 58.200 0.583 0.000 0.914 73 S CB -0.915 62.826 63.200 0.902 0.000 0.782 73 S HN 0.522 nan 8.310 nan 0.000 0.520 74 T N -0.474 114.276 114.554 0.327 0.000 2.976 74 T HA 0.351 4.701 4.350 -0.000 0.000 0.257 74 T C 2.075 176.901 174.700 0.212 0.000 1.051 74 T CA 0.671 62.972 62.100 0.334 0.000 1.141 74 T CB -0.772 68.244 68.868 0.246 0.000 0.881 74 T HN 0.443 nan 8.240 nan 0.000 0.461 75 A N 3.161 126.076 122.820 0.158 0.000 1.948 75 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 75 A C 0.298 177.920 177.584 0.063 0.000 1.177 75 A CA 1.502 53.632 52.037 0.154 0.000 0.636 75 A CB -1.725 17.381 19.000 0.178 0.000 0.815 75 A HN 0.486 nan 8.150 nan 0.000 0.449 76 P HA -0.035 nan 4.420 nan 0.000 0.225 76 P C 1.077 178.368 177.300 -0.015 0.000 1.148 76 P CA 1.431 64.459 63.100 -0.120 0.000 0.779 76 P CB 0.051 31.643 31.700 -0.180 0.000 0.780 77 S N -1.767 113.963 115.700 0.051 0.000 2.556 77 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 77 S C 1.295 175.832 174.600 -0.105 0.000 0.970 77 S CA 0.207 58.443 58.200 0.059 0.000 0.912 77 S CB -0.257 63.098 63.200 0.258 0.000 0.790 77 S HN 0.129 nan 8.310 nan 0.000 0.504 78 L N -0.938 120.169 121.223 -0.193 0.000 2.717 78 L HA 0.383 4.722 4.340 -0.000 0.000 0.239 78 L C -0.767 175.779 176.870 -0.539 0.000 1.086 78 L CA 0.307 54.880 54.840 -0.446 0.000 0.897 78 L CB 0.407 42.112 42.059 -0.590 0.000 1.214 78 L HN 0.213 nan 8.230 nan 0.000 0.508 79 Y N -0.400 119.806 120.300 -0.156 0.000 2.409 79 Y HA 0.283 4.832 4.550 -0.000 0.000 0.343 79 Y C 1.016 176.842 175.900 -0.124 0.000 0.973 79 Y CA -1.007 57.010 58.100 -0.138 0.000 1.064 79 Y CB 1.533 39.904 38.460 -0.148 0.000 1.207 79 Y HN -0.203 nan 8.280 nan 0.000 0.452 80 K N 0.930 121.358 120.400 0.048 0.000 2.063 80 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 80 K C 0.214 176.805 176.600 -0.014 0.000 1.048 80 K CA 1.368 57.657 56.287 0.004 0.000 0.928 80 K CB 0.076 32.575 32.500 -0.003 0.000 0.713 80 K HN 0.386 nan 8.250 nan 0.000 0.442 81 N N -0.251 118.445 118.700 -0.006 0.000 2.609 81 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 81 N C -2.298 173.131 175.510 -0.136 0.000 1.106 81 N CA -1.742 51.262 53.050 -0.077 0.000 0.823 81 N CB 1.454 39.897 38.487 -0.074 0.000 1.263 81 N HN -0.173 nan 8.380 nan 0.000 0.533 82 P HA 0.164 nan 4.420 nan 0.000 0.233 82 P C 0.647 177.789 177.300 -0.264 0.000 1.167 82 P CA 0.945 63.826 63.100 -0.364 0.000 0.770 82 P CB 0.372 31.783 31.700 -0.483 0.000 0.837 83 G N -0.780 107.899 108.800 -0.203 0.000 2.195 83 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.224 83 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.224 83 G C -0.073 174.838 174.900 0.018 0.000 0.990 83 G CA 0.068 45.125 45.100 -0.072 0.000 0.639 83 G HN 0.570 nan 8.290 nan 0.000 0.514 84 Y N -1.796 118.395 120.300 -0.183 0.000 2.670 84 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 84 Y C -0.809 174.984 175.900 -0.180 0.000 1.185 84 Y CA -1.610 56.379 58.100 -0.185 0.000 1.053 84 Y CB 1.103 39.467 38.460 -0.160 0.000 1.298 84 Y HN -0.008 nan 8.280 nan 0.000 0.459 85 E N 3.409 123.554 120.200 -0.093 0.000 2.129 85 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 85 E C -2.152 174.449 176.600 0.002 0.000 0.900 85 E CA -2.577 53.747 56.400 -0.128 0.000 0.755 85 E CB 1.941 31.624 29.700 -0.027 0.000 1.117 85 E HN 0.547 nan 8.360 nan 0.000 0.410 86 P HA -0.122 nan 4.420 nan 0.000 0.220 86 P C 0.595 178.018 177.300 0.205 0.000 1.148 86 P CA 1.114 64.172 63.100 -0.069 0.000 0.803 86 P CB 0.141 31.598 31.700 -0.406 0.000 0.782 87 Y N 0.171 120.660 120.300 0.316 0.000 2.510 87 Y HA 0.078 4.628 4.550 -0.000 0.000 0.273 87 Y C 2.311 178.366 175.900 0.259 0.000 1.119 87 Y CA 1.291 59.566 58.100 0.291 0.000 1.286 87 Y CB -0.977 37.597 38.460 0.190 0.000 1.061 87 Y HN 0.110 nan 8.280 nan 0.000 0.542 88 T N -6.897 107.855 114.554 0.330 0.000 2.969 88 T HA 0.122 4.472 4.350 -0.000 0.000 0.258 88 T C 1.622 176.398 174.700 0.127 0.000 0.962 88 T CA 0.390 62.621 62.100 0.218 0.000 0.903 88 T CB -0.450 68.508 68.868 0.150 0.000 1.177 88 T HN -0.033 nan 8.240 nan 0.000 0.511 89 S N 0.835 116.585 115.700 0.083 0.000 2.474 89 S HA 0.326 4.796 4.470 -0.000 0.000 0.235 89 S C -0.283 174.006 174.600 -0.519 0.000 0.997 89 S CA 0.464 58.508 58.200 -0.261 0.000 0.949 89 S CB -0.337 62.608 63.200 -0.425 0.000 0.766 89 S HN 0.561 nan 8.310 nan 0.000 0.517 90 F N 0.759 120.813 119.950 0.174 0.000 2.603 90 F HA 0.436 4.963 4.527 -0.000 0.000 0.317 90 F C -0.310 175.628 175.800 0.230 0.000 1.066 90 F CA -1.280 56.843 58.000 0.205 0.000 0.941 90 F CB 1.087 40.250 39.000 0.272 0.000 1.291 90 F HN -0.268 nan 8.300 nan 0.000 0.472 91 E N 3.197 123.635 120.200 0.397 0.000 2.089 91 E HA 0.264 4.614 4.350 -0.000 0.000 0.284 91 E C -2.585 174.190 176.600 0.291 0.000 1.023 91 E CA -2.271 54.291 56.400 0.270 0.000 0.819 91 E CB 0.640 30.426 29.700 0.143 0.000 1.076 91 E HN 0.120 nan 8.360 nan 0.000 0.396 92 P HA 0.112 nan 4.420 nan 0.000 0.271 92 P C 0.470 177.702 177.300 -0.114 0.000 1.216 92 P CA -0.278 62.802 63.100 -0.033 0.000 0.776 92 P CB 1.109 32.772 31.700 -0.062 0.000 0.881 93 I N 0.796 121.223 120.570 -0.238 0.000 2.685 93 I HA 0.334 4.504 4.170 -0.000 0.000 0.251 93 I C 1.407 177.403 176.117 -0.202 0.000 1.102 93 I CA 0.995 62.195 61.300 -0.167 0.000 1.442 93 I CB -1.174 36.750 38.000 -0.127 0.000 1.194 93 I HN 0.534 nan 8.210 nan 0.000 0.448 94 G N 0.369 108.987 108.800 -0.304 0.000 2.338 94 G HA2 0.417 4.376 3.960 -0.000 0.000 0.295 94 G HA3 0.417 4.376 3.960 -0.000 0.000 0.295 94 G C -1.360 173.369 174.900 -0.285 0.000 1.461 94 G CA -0.792 44.156 45.100 -0.253 0.000 0.817 94 G HN -0.012 nan 8.290 nan 0.000 0.556 95 L N -0.205 120.901 121.223 -0.194 0.000 2.466 95 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 95 L C 1.048 177.901 176.870 -0.030 0.000 1.189 95 L CA -0.342 54.436 54.840 -0.104 0.000 0.813 95 L CB 1.242 43.257 42.059 -0.073 0.000 1.118 95 L HN 0.412 nan 8.230 nan 0.000 0.471 96 V N 0.509 120.464 119.914 0.068 0.000 3.668 96 V HA 0.218 4.338 4.120 -0.000 0.000 0.199 96 V C -0.132 176.055 176.094 0.155 0.000 1.241 96 V CA 0.370 62.728 62.300 0.096 0.000 1.308 96 V CB 1.476 33.368 31.823 0.115 0.000 1.411 96 V HN 0.581 nan 8.190 nan 0.000 0.535 97 V N -1.609 118.412 119.914 0.180 0.000 3.159 97 V HA 0.831 4.951 4.120 -0.000 0.000 0.308 97 V C -2.044 174.172 176.094 0.203 0.000 1.190 97 V CA -0.660 61.720 62.300 0.134 0.000 1.037 97 V CB 2.310 34.144 31.823 0.018 0.000 1.060 97 V HN 0.345 nan 8.190 nan 0.000 0.437 98 D N 0.860 121.356 120.400 0.159 0.000 2.549 98 D HA 0.651 5.291 4.640 -0.000 0.000 0.251 98 D C -1.155 175.219 176.300 0.123 0.000 1.153 98 D CA -0.171 53.954 54.000 0.208 0.000 0.861 98 D CB 1.917 42.837 40.800 0.199 0.000 1.207 98 D HN 0.629 nan 8.370 nan 0.000 0.543 99 V N 6.216 126.206 119.914 0.127 0.000 2.448 99 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 99 V C -1.862 174.265 176.094 0.055 0.000 1.025 99 V CA -1.421 60.914 62.300 0.058 0.000 0.859 99 V CB 1.602 33.447 31.823 0.037 0.000 0.988 99 V HN 0.514 nan 8.190 nan 0.000 0.431 103 I N 4.352 124.938 120.570 0.026 0.000 2.379 103 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 103 I C 0.584 176.784 176.117 0.139 0.000 1.063 103 I CA -0.499 60.830 61.300 0.049 0.000 1.351 103 I CB 0.059 38.066 38.000 0.012 0.000 1.410 103 I HN 0.783 nan 8.210 nan 0.000 0.505 104 I N 3.236 123.864 120.570 0.097 0.000 3.145 104 I HA 0.997 5.167 4.170 -0.000 0.000 0.313 104 I C -0.614 175.554 176.117 0.086 0.000 1.122 104 I CA -0.823 60.535 61.300 0.098 0.000 0.987 104 I CB 2.374 40.367 38.000 -0.011 0.000 1.236 104 I HN 0.501 nan 8.210 nan 0.000 0.453 105 A N 2.212 125.084 122.820 0.085 0.000 2.569 105 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 105 A C -0.708 176.837 177.584 -0.066 0.000 1.136 105 A CA -1.076 50.911 52.037 -0.083 0.000 0.710 105 A CB 1.410 20.330 19.000 -0.133 0.000 1.303 105 A HN 0.914 nan 8.150 nan 0.000 0.413 106 R N 0.268 120.692 120.500 -0.126 0.000 2.697 106 R HA 0.248 4.588 4.340 -0.000 0.000 0.265 106 R C 1.019 177.347 176.300 0.046 0.000 1.009 106 R CA 0.421 56.504 56.100 -0.029 0.000 1.099 106 R CB 0.022 30.316 30.300 -0.010 0.000 0.965 106 R HN 0.917 nan 8.270 nan 0.000 0.428 107 G N 1.182 109.997 108.800 0.025 0.000 2.479 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 107 G C 0.514 175.442 174.900 0.047 0.000 1.115 107 G CA 0.874 45.986 45.100 0.021 0.000 0.757 107 G HN 0.919 nan 8.290 nan 0.000 0.560 108 D N -1.095 119.353 120.400 0.081 0.000 2.462 108 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 108 D C 0.124 176.501 176.300 0.128 0.000 1.173 108 D CA -1.122 52.925 54.000 0.078 0.000 0.831 108 D CB -0.534 40.300 40.800 0.057 0.000 1.001 108 D HN 0.052 nan 8.370 nan 0.000 0.499 109 F N 2.226 122.164 119.950 -0.021 0.000 2.578 109 F HA 0.188 4.715 4.527 -0.000 0.000 0.381 109 F C -1.257 174.461 175.800 -0.137 0.000 1.069 109 F CA -2.029 55.935 58.000 -0.060 0.000 1.231 109 F CB 0.981 39.986 39.000 0.009 0.000 1.086 109 F HN -0.192 nan 8.300 nan 0.000 0.564 110 P HA -0.132 nan 4.420 nan 0.000 0.215 110 P C -2.118 174.940 177.300 -0.404 0.000 1.157 110 P CA 1.202 63.985 63.100 -0.528 0.000 0.874 110 P CB -1.175 30.095 31.700 -0.717 0.000 0.790 111 P HA 0.022 nan 4.420 nan 0.000 0.268 111 P C 0.043 177.439 177.300 0.161 0.000 1.205 111 P CA 0.516 63.522 63.100 -0.157 0.000 0.771 111 P CB 0.418 31.995 31.700 -0.206 0.000 0.858 112 N N 1.024 119.809 118.700 0.142 0.000 2.220 112 N HA 0.030 4.770 4.740 -0.000 0.000 0.195 112 N C 0.109 175.722 175.510 0.171 0.000 1.123 112 N CA 0.187 53.313 53.050 0.127 0.000 0.874 112 N CB -0.038 38.468 38.487 0.031 0.000 0.995 112 N HN 0.604 nan 8.380 nan 0.000 0.498 113 N N -1.394 117.476 118.700 0.283 0.000 2.825 113 N HA 0.164 4.904 4.740 -0.000 0.000 0.253 113 N C 0.318 176.005 175.510 0.295 0.000 1.426 113 N CA -0.732 52.483 53.050 0.275 0.000 0.851 113 N CB 0.651 39.212 38.487 0.123 0.000 1.470 113 N HN -0.255 nan 8.380 nan 0.000 0.517 114 I N 0.340 121.050 120.570 0.234 0.000 2.286 114 I HA -0.058 4.111 4.170 -0.000 0.000 0.248 114 I C 1.993 178.157 176.117 0.077 0.000 1.115 114 I CA 1.605 62.980 61.300 0.125 0.000 1.392 114 I CB -0.345 37.731 38.000 0.127 0.000 1.065 114 I HN 0.808 nan 8.210 nan 0.000 0.418 115 K N 0.456 120.907 120.400 0.085 0.000 2.026 115 K HA -0.229 4.090 4.320 -0.000 0.000 0.208 115 K C 1.999 178.630 176.600 0.051 0.000 1.048 115 K CA 2.007 58.333 56.287 0.065 0.000 0.929 115 K CB -0.191 32.336 32.500 0.045 0.000 0.713 115 K HN 0.428 nan 8.250 nan 0.000 0.439 116 E N 0.552 120.780 120.200 0.048 0.000 2.150 116 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 116 E C 1.943 178.553 176.600 0.017 0.000 0.985 116 E CA 0.860 57.283 56.400 0.037 0.000 0.814 116 E CB -0.069 29.652 29.700 0.034 0.000 0.752 116 E HN 0.205 nan 8.360 nan 0.000 0.466 117 L N 1.031 122.221 121.223 -0.054 0.000 2.017 117 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 117 L C 2.217 179.080 176.870 -0.012 0.000 1.073 117 L CA 2.115 56.865 54.840 -0.151 0.000 0.745 117 L CB -0.639 41.118 42.059 -0.503 0.000 0.894 117 L HN 0.058 nan 8.230 nan 0.000 0.432 118 A N -0.775 122.050 122.820 0.008 0.000 1.908 118 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 118 A C 2.155 179.776 177.584 0.060 0.000 1.181 118 A CA 1.958 54.027 52.037 0.054 0.000 0.627 118 A CB -0.698 18.380 19.000 0.130 0.000 0.818 118 A HN 0.642 nan 8.150 nan 0.000 0.445 119 E N -1.832 118.405 120.200 0.060 0.000 2.051 119 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 119 E C 1.916 178.545 176.600 0.048 0.000 0.991 119 E CA 1.452 57.881 56.400 0.048 0.000 0.799 119 E CB -0.322 29.406 29.700 0.047 0.000 0.748 119 E HN 0.772 nan 8.360 nan 0.000 0.449 120 Y N 1.084 121.349 120.300 -0.059 0.000 2.181 120 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 120 Y C 2.146 178.015 175.900 -0.052 0.000 1.146 120 Y CA 1.162 59.207 58.100 -0.091 0.000 1.164 120 Y CB -0.119 38.231 38.460 -0.183 0.000 0.982 120 Y HN -0.171 nan 8.280 nan 0.000 0.515 121 V N 0.483 120.456 119.914 0.098 0.000 2.358 121 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 121 V C 2.176 178.257 176.094 -0.022 0.000 1.047 121 V CA 2.229 64.567 62.300 0.064 0.000 1.035 121 V CB -0.548 31.338 31.823 0.105 0.000 0.658 121 V HN 0.325 nan 8.190 nan 0.000 0.452 122 K N 0.088 120.479 120.400 -0.014 0.000 2.057 122 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 122 K C 2.299 178.861 176.600 -0.062 0.000 1.049 122 K CA 1.569 57.843 56.287 -0.021 0.000 0.931 122 K CB -0.195 32.306 32.500 0.001 0.000 0.714 122 K HN 0.330 nan 8.250 nan 0.000 0.440 123 K N 0.495 120.829 120.400 -0.111 0.000 2.167 123 K HA -0.038 4.281 4.320 -0.000 0.000 0.203 123 K C 0.753 177.237 176.600 -0.193 0.000 1.052 123 K CA 0.958 57.160 56.287 -0.141 0.000 0.956 123 K CB 0.280 32.687 32.500 -0.156 0.000 0.735 123 K HN 0.093 nan 8.250 nan 0.000 0.451 124 N N 0.168 118.690 118.700 -0.296 0.000 2.282 124 N HA 0.107 4.847 4.740 -0.000 0.000 0.240 124 N C 0.682 176.096 175.510 -0.161 0.000 1.182 124 N CA 0.251 53.114 53.050 -0.312 0.000 0.874 124 N CB 1.245 39.333 38.487 -0.665 0.000 1.126 124 N HN 0.131 nan 8.380 nan 0.000 0.516 125 A N 1.378 124.142 122.820 -0.093 0.000 1.915 125 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 125 A C 1.638 179.220 177.584 -0.002 0.000 1.198 125 A CA 1.720 53.743 52.037 -0.024 0.000 0.647 125 A CB -0.288 18.705 19.000 -0.012 0.000 0.825 125 A HN 0.100 nan 8.150 nan 0.000 0.456 126 D N -0.656 119.736 120.400 -0.014 0.000 2.309 126 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 126 D C 1.492 177.800 176.300 0.014 0.000 0.968 126 D CA 1.129 55.129 54.000 0.001 0.000 0.882 126 D CB -0.152 40.644 40.800 -0.007 0.000 0.918 126 D HN 0.581 nan 8.370 nan 0.000 0.503 127 K N -0.369 120.039 120.400 0.014 0.000 2.374 127 K HA 0.243 4.563 4.320 -0.000 0.000 0.196 127 K C 0.375 177.037 176.600 0.104 0.000 1.023 127 K CA 0.099 56.414 56.287 0.046 0.000 1.103 127 K CB 1.051 33.569 32.500 0.029 0.000 0.848 127 K HN 0.086 nan 8.250 nan 0.000 0.528 128 I N 1.360 121.994 120.570 0.106 0.000 2.404 128 I HA 0.120 4.290 4.170 -0.000 0.000 0.293 128 I C -0.212 175.962 176.117 0.095 0.000 0.992 128 I CA -0.819 60.578 61.300 0.161 0.000 1.149 128 I CB 1.953 40.091 38.000 0.231 0.000 1.315 128 I HN -0.052 nan 8.210 nan 0.000 0.446 129 S N 6.603 122.348 115.700 0.076 0.000 2.475 129 S HA 0.727 5.197 4.470 -0.000 0.000 0.298 129 S C -0.839 173.772 174.600 0.019 0.000 1.119 129 S CA -0.776 57.452 58.200 0.048 0.000 1.085 129 S CB 2.064 65.296 63.200 0.054 0.000 1.028 129 S HN 0.472 nan 8.310 nan 0.000 0.489 130 L N 2.737 123.979 121.223 0.031 0.000 2.322 130 L HA 0.841 5.180 4.340 -0.000 0.000 0.281 130 L C -0.177 176.733 176.870 0.067 0.000 1.014 130 L CA -0.489 54.365 54.840 0.023 0.000 0.815 130 L CB 1.263 43.337 42.059 0.024 0.000 1.247 130 L HN 0.993 nan 8.230 nan 0.000 0.421 131 A N 3.969 126.832 122.820 0.071 0.000 2.312 131 A HA 0.786 5.106 4.320 -0.000 0.000 0.326 131 A C -0.709 176.952 177.584 0.128 0.000 1.172 131 A CA -0.416 51.717 52.037 0.160 0.000 0.821 131 A CB 0.494 19.559 19.000 0.109 0.000 1.166 131 A HN 0.912 nan 8.150 nan 0.000 0.493 132 N N -0.557 118.264 118.700 0.202 0.000 3.157 132 N HA 0.601 5.340 4.740 -0.000 0.000 0.291 132 N C -0.514 175.132 175.510 0.227 0.000 1.515 132 N CA -0.102 53.047 53.050 0.164 0.000 0.807 132 N CB 1.256 39.840 38.487 0.161 0.000 1.672 132 N HN 0.566 nan 8.380 nan 0.000 0.592 133 A N -0.879 122.050 122.820 0.182 0.000 2.684 133 A HA 0.710 5.029 4.320 -0.000 0.000 0.288 133 A C 0.810 178.546 177.584 0.254 0.000 1.337 133 A CA 0.188 52.365 52.037 0.233 0.000 0.946 133 A CB -1.588 17.507 19.000 0.159 0.000 1.093 133 A HN 1.610 nan 8.150 nan 0.000 0.543 134 G N -0.459 108.442 108.800 0.168 0.000 2.663 134 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.686 134 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.686 134 G C -0.392 174.480 174.900 -0.047 0.000 1.246 134 G CA -0.631 44.515 45.100 0.077 0.000 0.795 134 G HN 0.570 nan 8.290 nan 0.000 0.627 135 I N 1.881 122.299 120.570 -0.252 0.000 2.742 135 I HA 0.291 4.460 4.170 -0.000 0.000 0.287 135 I C 1.736 177.684 176.117 -0.283 0.000 1.186 135 I CA 2.140 62.987 61.300 -0.754 0.000 1.417 135 I CB 0.319 37.915 38.000 -0.673 0.000 1.377 135 I HN 2.077 nan 8.210 nan 0.000 0.556 136 G N 4.027 112.672 108.800 -0.259 0.000 2.218 136 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.216 136 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.216 136 G C 0.324 175.370 174.900 0.243 0.000 0.994 136 G CA -0.118 45.052 45.100 0.118 0.000 0.637 136 G HN 0.936 nan 8.290 nan 0.000 0.505 137 A N 0.352 123.332 122.820 0.267 0.000 2.296 137 A HA 0.882 5.202 4.320 -0.000 0.000 0.264 137 A C 1.823 179.488 177.584 0.135 0.000 1.097 137 A CA 0.872 53.102 52.037 0.323 0.000 0.811 137 A CB 0.489 19.645 19.000 0.260 0.000 1.072 137 A HN 1.659 nan 8.150 nan 0.000 0.495 138 A N 0.396 123.153 122.820 -0.105 0.000 1.902 138 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 138 A C 2.356 179.836 177.584 -0.174 0.000 1.181 138 A CA 2.433 54.269 52.037 -0.336 0.000 0.623 138 A CB -1.239 17.378 19.000 -0.638 0.000 0.818 138 A HN 1.603 nan 8.150 nan 0.000 0.443 139 S N -0.937 114.700 115.700 -0.105 0.000 2.423 139 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 139 S C 1.895 176.505 174.600 0.017 0.000 1.014 139 S CA 1.258 59.431 58.200 -0.045 0.000 0.965 139 S CB -0.839 62.344 63.200 -0.028 0.000 0.785 139 S HN 0.780 nan 8.310 nan 0.000 0.495 140 H N 1.302 120.360 119.070 -0.020 0.000 2.333 140 H HA 0.015 4.571 4.556 -0.000 0.000 0.302 140 H C 2.182 177.514 175.328 0.006 0.000 1.075 140 H CA 1.575 57.627 56.048 0.007 0.000 1.348 140 H CB -0.353 29.423 29.762 0.024 0.000 1.393 140 H HN 0.429 nan 8.280 nan 0.000 0.509 141 L N 1.106 122.234 121.223 -0.158 0.000 1.989 141 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 141 L C 3.017 179.728 176.870 -0.266 0.000 1.071 141 L CA 2.108 56.800 54.840 -0.248 0.000 0.749 141 L CB -1.539 40.299 42.059 -0.369 0.000 0.890 141 L HN 0.430 nan 8.230 nan 0.000 0.431 142 c N 0.160 118.643 118.600 -0.196 0.000 2.429 142 c HA -0.004 4.565 4.570 -0.000 0.000 0.277 142 c C 2.847 176.922 174.090 -0.026 0.000 1.262 142 c CA 0.743 57.012 56.329 -0.101 0.000 1.733 142 c CB -1.749 40.747 42.510 -0.024 0.000 2.010 142 c HN 0.747 nan 8.230 nan 0.000 0.483 143 G N -0.061 108.706 108.800 -0.055 0.000 2.442 143 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.219 143 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.219 143 G C 1.068 175.939 174.900 -0.049 0.000 1.141 143 G CA 1.423 46.505 45.100 -0.030 0.000 0.763 143 G HN 0.574 nan 8.290 nan 0.000 0.554 147 V N -1.496 118.447 119.914 0.048 0.000 2.515 147 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 147 V C 2.155 178.281 176.094 0.053 0.000 1.058 147 V CA 1.914 64.236 62.300 0.038 0.000 1.064 147 V CB -0.803 31.038 31.823 0.029 0.000 0.675 147 V HN 0.498 nan 8.190 nan 0.000 0.461 148 E N 1.443 121.680 120.200 0.062 0.000 2.072 148 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 148 E C 2.446 179.108 176.600 0.102 0.000 0.985 148 E CA 1.702 58.144 56.400 0.071 0.000 0.801 148 E CB -0.569 29.165 29.700 0.056 0.000 0.750 148 E HN 0.714 nan 8.360 nan 0.000 0.452 149 A N 1.055 123.961 122.820 0.144 0.000 1.933 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 149 A C 2.259 179.954 177.584 0.185 0.000 1.175 149 A CA 0.986 53.146 52.037 0.206 0.000 0.628 149 A CB -0.511 18.635 19.000 0.243 0.000 0.814 149 A HN 0.169 nan 8.150 nan 0.000 0.444 150 L N -1.329 119.956 121.223 0.104 0.000 2.509 150 L HA 0.186 4.525 4.340 -0.000 0.000 0.222 150 L C 1.577 178.492 176.870 0.076 0.000 1.123 150 L CA 0.454 55.350 54.840 0.093 0.000 0.856 150 L CB -0.331 41.753 42.059 0.041 0.000 0.985 150 L HN 0.558 nan 8.230 nan 0.000 0.456 151 G N 1.425 110.268 108.800 0.071 0.000 2.246 151 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.273 151 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.273 151 G C 0.072 174.996 174.900 0.039 0.000 1.055 151 G CA 0.366 45.498 45.100 0.054 0.000 0.851 151 G HN 0.294 nan 8.290 nan 0.000 0.500 152 V N -3.087 116.850 119.914 0.037 0.000 2.960 152 V HA 0.914 5.034 4.120 -0.000 0.000 0.315 152 V C -0.227 175.883 176.094 0.027 0.000 1.087 152 V CA -1.501 60.816 62.300 0.028 0.000 0.982 152 V CB 2.310 34.148 31.823 0.025 0.000 1.039 152 V HN 0.397 nan 8.190 nan 0.000 0.437 153 N N 1.916 120.630 118.700 0.023 0.000 2.407 153 N HA 0.673 5.413 4.740 -0.000 0.000 0.277 153 N C -1.267 174.256 175.510 0.022 0.000 0.995 153 N CA -0.486 52.578 53.050 0.023 0.000 0.903 153 N CB 1.234 39.732 38.487 0.019 0.000 1.218 153 N HN 0.895 nan 8.380 nan 0.000 0.487 154 L N 2.349 123.587 121.223 0.026 0.000 2.346 154 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 154 L C -0.265 176.622 176.870 0.029 0.000 1.007 154 L CA -1.535 53.323 54.840 0.029 0.000 0.818 154 L CB 1.646 43.726 42.059 0.034 0.000 1.284 154 L HN 0.453 nan 8.230 nan 0.000 0.424 155 L N 2.309 123.550 121.223 0.029 0.000 2.667 155 L HA 0.039 4.379 4.340 -0.000 0.000 0.278 155 L C -0.283 176.607 176.870 0.033 0.000 1.217 155 L CA 1.288 56.144 54.840 0.027 0.000 0.935 155 L CB 0.065 42.141 42.059 0.029 0.000 1.193 155 L HN 0.592 nan 8.230 nan 0.000 0.493 156 T N 7.223 121.795 114.554 0.030 0.000 2.840 156 T HA 0.567 4.916 4.350 -0.000 0.000 0.287 156 T C -0.188 174.530 174.700 0.030 0.000 0.991 156 T CA -0.203 61.922 62.100 0.043 0.000 0.964 156 T CB 0.705 69.605 68.868 0.052 0.000 0.954 156 T HN 0.461 nan 8.240 nan 0.000 0.438 157 I N 6.271 126.869 120.570 0.047 0.000 2.355 157 I HA 0.348 4.517 4.170 -0.000 0.000 0.288 157 I C -2.211 173.893 176.117 -0.022 0.000 0.999 157 I CA -2.470 58.818 61.300 -0.021 0.000 1.163 157 I CB 1.955 39.950 38.000 -0.009 0.000 1.316 157 I HN 0.305 nan 8.210 nan 0.000 0.454 158 P HA 0.320 nan 4.420 nan 0.000 0.290 158 P C -1.565 175.615 177.300 -0.201 0.000 1.276 158 P CA -0.222 62.859 63.100 -0.033 0.000 0.808 158 P CB 0.986 32.674 31.700 -0.019 0.000 0.966 159 Y N 0.334 120.666 120.300 0.053 0.000 2.630 159 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 159 Y C 1.783 177.737 175.900 0.091 0.000 1.051 159 Y CA -0.765 57.370 58.100 0.057 0.000 1.121 159 Y CB 1.801 40.291 38.460 0.049 0.000 1.299 159 Y HN 0.181 nan 8.280 nan 0.000 0.498 160 K N 0.714 121.271 120.400 0.261 0.000 2.525 160 K HA 0.289 4.609 4.320 -0.000 0.000 0.192 160 K C 0.040 176.833 176.600 0.321 0.000 1.029 160 K CA 0.419 56.834 56.287 0.212 0.000 1.029 160 K CB 0.015 32.593 32.500 0.131 0.000 0.814 160 K HN 0.799 nan 8.250 nan 0.000 0.503 161 G N -0.719 108.266 108.800 0.309 0.000 2.338 161 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.295 161 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.295 161 G C 0.183 175.124 174.900 0.069 0.000 1.461 161 G CA -0.496 44.746 45.100 0.238 0.000 0.817 161 G HN -0.040 nan 8.290 nan 0.000 0.556 162 T N -1.761 112.764 114.554 -0.049 0.000 3.148 162 T HA 0.388 4.738 4.350 -0.000 0.000 0.253 162 T C 2.240 176.876 174.700 -0.107 0.000 1.134 162 T CA 1.672 63.711 62.100 -0.102 0.000 1.051 162 T CB 0.321 69.118 68.868 -0.118 0.000 0.959 162 T HN 1.313 nan 8.240 nan 0.000 0.525 163 A N 3.418 126.206 122.820 -0.053 0.000 1.845 163 A HA 0.093 4.412 4.320 -0.000 0.000 0.215 163 A C 0.556 178.094 177.584 -0.077 0.000 1.195 163 A CA 1.047 53.057 52.037 -0.046 0.000 0.616 163 A CB -1.516 17.485 19.000 0.001 0.000 0.832 163 A HN 0.504 nan 8.150 nan 0.000 0.443 164 P HA -0.015 nan 4.420 nan 0.000 0.217 164 P C 0.970 178.046 177.300 -0.374 0.000 1.150 164 P CA 1.507 64.565 63.100 -0.070 0.000 0.832 164 P CB -0.386 31.380 31.700 0.109 0.000 0.787 168 D N 1.238 121.573 120.400 -0.108 0.000 2.144 168 D HA -0.013 4.626 4.640 -0.000 0.000 0.200 168 D C 1.782 178.053 176.300 -0.049 0.000 0.978 168 D CA 0.632 54.606 54.000 -0.043 0.000 0.833 168 D CB 0.101 40.912 40.800 0.017 0.000 0.961 168 D HN 0.140 nan 8.370 nan 0.000 0.470 169 L N 0.276 121.439 121.223 -0.100 0.000 2.017 169 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 169 L C 2.108 178.946 176.870 -0.052 0.000 1.073 169 L CA 1.282 56.074 54.840 -0.080 0.000 0.745 169 L CB -0.277 41.717 42.059 -0.108 0.000 0.894 169 L HN 0.021 nan 8.230 nan 0.000 0.432 170 L N -0.770 120.422 121.223 -0.053 0.000 2.131 170 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 170 L C 2.229 179.089 176.870 -0.016 0.000 1.092 170 L CA 1.112 55.932 54.840 -0.033 0.000 0.759 170 L CB -1.082 40.956 42.059 -0.035 0.000 0.903 170 L HN 0.465 nan 8.230 nan 0.000 0.435 171 G N -1.083 107.709 108.800 -0.012 0.000 2.920 171 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.208 171 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.208 171 G C 0.799 175.708 174.900 0.015 0.000 1.159 171 G CA -0.165 44.938 45.100 0.004 0.000 0.784 171 G HN 0.372 nan 8.290 nan 0.000 0.535 172 K N -0.857 119.550 120.400 0.011 0.000 3.160 172 K HA -0.199 4.121 4.320 -0.000 0.000 0.280 172 K C 1.230 177.852 176.600 0.037 0.000 1.154 172 K CA 0.845 57.148 56.287 0.026 0.000 0.822 172 K CB -0.928 31.595 32.500 0.038 0.000 1.239 172 K HN 0.343 nan 8.250 nan 0.000 0.489 173 Q N -0.241 119.580 119.800 0.036 0.000 2.402 173 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 173 Q C 0.716 176.757 176.000 0.068 0.000 0.919 173 Q CA 0.637 56.474 55.803 0.057 0.000 0.923 173 Q CB 1.017 29.797 28.738 0.071 0.000 1.048 173 Q HN 0.275 nan 8.270 nan 0.000 0.515 174 V N 0.147 120.089 119.914 0.046 0.000 3.114 174 V HA 0.188 4.308 4.120 -0.000 0.000 0.308 174 V C -0.711 175.363 176.094 -0.034 0.000 1.168 174 V CA -0.495 61.829 62.300 0.040 0.000 1.015 174 V CB 2.413 34.292 31.823 0.092 0.000 1.050 174 V HN -0.080 nan 8.190 nan 0.000 0.433 175 D N 2.242 122.592 120.400 -0.083 0.000 2.369 175 D HA 0.222 4.862 4.640 -0.000 0.000 0.231 175 D C 0.089 176.104 176.300 -0.475 0.000 0.967 175 D CA 0.914 54.753 54.000 -0.268 0.000 0.905 175 D CB 0.868 41.534 40.800 -0.224 0.000 1.044 175 D HN 0.292 nan 8.370 nan 0.000 0.487 179 D N 2.530 122.905 120.400 -0.043 0.000 2.602 179 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 179 D C -0.941 175.324 176.300 -0.058 0.000 1.209 179 D CA -0.195 53.766 54.000 -0.066 0.000 0.831 179 D CB 1.825 42.583 40.800 -0.071 0.000 1.478 179 D HN 0.735 nan 8.370 nan 0.000 0.438 180 Q N -0.175 119.582 119.800 -0.071 0.000 2.340 180 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 180 Q C 1.132 177.108 176.000 -0.041 0.000 0.957 180 Q CA 0.061 55.833 55.803 -0.052 0.000 0.882 180 Q CB 1.033 29.741 28.738 -0.049 0.000 1.235 180 Q HN 0.622 nan 8.270 nan 0.000 0.439 181 T N -2.961 111.574 114.554 -0.032 0.000 2.929 181 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 181 T C 1.640 176.315 174.700 -0.042 0.000 1.085 181 T CA 1.591 63.671 62.100 -0.034 0.000 1.125 181 T CB -0.537 68.314 68.868 -0.028 0.000 0.874 181 T HN 0.798 nan 8.240 nan 0.000 0.494 182 T N -0.819 113.708 114.554 -0.045 0.000 3.051 182 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 182 T C 1.720 176.396 174.700 -0.040 0.000 1.127 182 T CA 1.183 63.253 62.100 -0.050 0.000 1.107 182 T CB -0.404 68.431 68.868 -0.055 0.000 0.898 182 T HN 0.464 nan 8.240 nan 0.000 0.517 183 N N 0.772 119.447 118.700 -0.042 0.000 2.397 183 N HA 0.035 4.775 4.740 -0.000 0.000 0.190 183 N C 1.777 177.259 175.510 -0.047 0.000 1.099 183 N CA 1.041 54.065 53.050 -0.043 0.000 0.876 183 N CB 0.324 38.780 38.487 -0.052 0.000 1.143 183 N HN 0.536 nan 8.380 nan 0.000 0.468 184 T N -4.331 110.195 114.554 -0.047 0.000 3.015 184 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 184 T C 1.638 176.311 174.700 -0.045 0.000 1.057 184 T CA 0.661 62.733 62.100 -0.048 0.000 1.066 184 T CB -0.434 68.406 68.868 -0.047 0.000 0.959 184 T HN -0.134 nan 8.240 nan 0.000 0.488 185 T N 2.955 117.484 114.554 -0.042 0.000 2.635 185 T HA -0.199 4.150 4.350 -0.000 0.000 0.267 185 T C 1.999 176.675 174.700 -0.040 0.000 1.040 185 T CA 2.118 64.193 62.100 -0.040 0.000 1.156 185 T CB -0.483 68.361 68.868 -0.040 0.000 0.863 185 T HN 0.457 nan 8.240 nan 0.000 0.430 186 Q N 0.987 120.764 119.800 -0.038 0.000 2.096 186 Q HA -0.165 4.174 4.340 -0.000 0.000 0.208 186 Q C 2.593 178.571 176.000 -0.036 0.000 0.993 186 Q CA 1.542 57.324 55.803 -0.035 0.000 0.862 186 Q CB -0.281 28.438 28.738 -0.032 0.000 0.915 186 Q HN 0.472 nan 8.270 nan 0.000 0.416 187 Q N -0.297 119.479 119.800 -0.041 0.000 2.187 187 Q HA 0.037 4.376 4.340 -0.000 0.000 0.199 187 Q C 2.231 178.202 176.000 -0.049 0.000 0.957 187 Q CA 0.887 56.664 55.803 -0.043 0.000 0.857 187 Q CB 0.000 28.710 28.738 -0.047 0.000 0.929 187 Q HN 0.471 nan 8.270 nan 0.000 0.453 188 I N 1.276 121.815 120.570 -0.052 0.000 2.163 188 I HA -0.229 3.940 4.170 -0.000 0.000 0.240 188 I C 2.416 178.501 176.117 -0.054 0.000 1.081 188 I CA 1.774 63.038 61.300 -0.060 0.000 1.353 188 I CB -0.546 37.418 38.000 -0.060 0.000 1.054 188 I HN 0.238 nan 8.210 nan 0.000 0.407 189 T N -1.928 112.599 114.554 -0.045 0.000 2.962 189 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 189 T C 1.765 176.443 174.700 -0.037 0.000 1.088 189 T CA 1.167 63.243 62.100 -0.040 0.000 1.127 189 T CB -0.535 68.312 68.868 -0.034 0.000 0.883 189 T HN 0.425 nan 8.240 nan 0.000 0.493 190 S N 0.464 116.143 115.700 -0.036 0.000 2.558 190 S HA 0.411 4.881 4.470 -0.000 0.000 0.217 190 S C 1.918 176.498 174.600 -0.034 0.000 0.975 190 S CA 0.306 58.487 58.200 -0.032 0.000 0.912 190 S CB -0.672 62.510 63.200 -0.029 0.000 0.776 190 S HN 1.222 nan 8.310 nan 0.000 0.526 191 G N 1.542 110.317 108.800 -0.043 0.000 2.143 191 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.248 191 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.248 191 G C 0.685 175.559 174.900 -0.044 0.000 0.991 191 G CA 0.569 45.640 45.100 -0.047 0.000 0.689 191 G HN 0.548 nan 8.290 nan 0.000 0.522 192 K N -0.692 119.683 120.400 -0.041 0.000 2.228 192 K HA 0.298 4.618 4.320 -0.000 0.000 0.202 192 K C 1.387 177.964 176.600 -0.039 0.000 1.051 192 K CA 1.342 57.608 56.287 -0.035 0.000 0.960 192 K CB 0.236 32.717 32.500 -0.032 0.000 0.743 192 K HN 0.825 nan 8.250 nan 0.000 0.458 193 V N -1.422 118.461 119.914 -0.053 0.000 2.960 193 V HA 0.425 4.544 4.120 -0.000 0.000 0.315 193 V C -0.722 175.317 176.094 -0.093 0.000 1.087 193 V CA -1.440 60.824 62.300 -0.059 0.000 0.982 193 V CB 1.939 33.725 31.823 -0.061 0.000 1.039 193 V HN -0.164 nan 8.190 nan 0.000 0.437 194 K N 1.909 122.248 120.400 -0.102 0.000 2.298 194 K HA 0.732 5.052 4.320 -0.000 0.000 0.280 194 K C -0.146 176.216 176.600 -0.396 0.000 1.032 194 K CA 0.259 56.393 56.287 -0.254 0.000 0.958 194 K CB 1.483 33.874 32.500 -0.182 0.000 0.978 194 K HN 1.166 nan 8.250 nan 0.000 0.472 195 A N 3.218 125.707 122.820 -0.552 0.000 2.356 195 A HA 0.556 4.876 4.320 -0.000 0.000 0.310 195 A C -0.742 176.536 177.584 -0.510 0.000 1.075 195 A CA -0.596 51.203 52.037 -0.395 0.000 0.746 195 A CB 0.570 19.457 19.000 -0.188 0.000 1.221 195 A HN 0.728 nan 8.150 nan 0.000 0.443 196 Y N 1.295 121.583 120.300 -0.019 0.000 2.638 196 Y HA 0.614 5.164 4.550 -0.000 0.000 0.275 196 Y C 1.069 176.954 175.900 -0.026 0.000 1.122 196 Y CA 0.682 58.773 58.100 -0.016 0.000 1.266 196 Y CB 0.691 39.144 38.460 -0.013 0.000 1.317 196 Y HN 0.965 nan 8.280 nan 0.000 0.501 197 A N -0.156 122.727 122.820 0.106 0.000 2.586 197 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 197 A C -1.539 176.054 177.584 0.016 0.000 1.062 197 A CA -0.342 51.719 52.037 0.040 0.000 0.666 197 A CB 0.468 19.467 19.000 -0.002 0.000 1.281 197 A HN 0.170 nan 8.150 nan 0.000 0.421 198 V N -1.694 118.229 119.914 0.016 0.000 3.019 198 V HA 0.879 4.999 4.120 -0.000 0.000 0.317 198 V C 0.639 176.767 176.094 0.057 0.000 1.094 198 V CA 0.236 62.554 62.300 0.030 0.000 1.000 198 V CB 1.418 33.259 31.823 0.031 0.000 1.060 198 V HN 1.581 nan 8.190 nan 0.000 0.443 199 T N -1.804 112.809 114.554 0.098 0.000 3.105 199 T HA 0.252 4.602 4.350 -0.000 0.000 0.253 199 T C 0.700 175.499 174.700 0.165 0.000 1.047 199 T CA 0.401 62.614 62.100 0.189 0.000 0.944 199 T CB -0.662 68.347 68.868 0.236 0.000 1.016 199 T HN 1.144 nan 8.240 nan 0.000 0.544 200 S N 1.009 116.777 115.700 0.113 0.000 2.632 200 S HA 0.468 4.938 4.470 -0.000 0.000 0.267 200 S C 1.060 175.720 174.600 0.100 0.000 1.276 200 S CA -0.907 57.353 58.200 0.100 0.000 0.998 200 S CB 1.135 64.378 63.200 0.072 0.000 0.953 200 S HN 0.154 nan 8.310 nan 0.000 0.547 201 L N -0.203 121.073 121.223 0.088 0.000 2.156 201 L HA 0.315 4.655 4.340 -0.000 0.000 0.208 201 L C 0.247 177.154 176.870 0.062 0.000 1.095 201 L CA 1.629 56.516 54.840 0.079 0.000 0.770 201 L CB -0.442 41.658 42.059 0.068 0.000 0.914 201 L HN 0.630 nan 8.230 nan 0.000 0.439 202 K N -0.787 119.645 120.400 0.053 0.000 2.350 202 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 202 K C -0.511 176.112 176.600 0.038 0.000 0.994 202 K CA -0.703 55.609 56.287 0.041 0.000 0.839 202 K CB 1.200 33.719 32.500 0.033 0.000 1.244 202 K HN -0.102 nan 8.250 nan 0.000 0.443 203 R N 0.277 120.795 120.500 0.030 0.000 2.734 203 R HA 0.112 4.452 4.340 -0.000 0.000 0.266 203 R C -0.440 175.872 176.300 0.020 0.000 1.044 203 R CA -0.286 55.828 56.100 0.024 0.000 1.128 203 R CB 0.297 30.607 30.300 0.017 0.000 1.010 203 R HN 0.218 nan 8.270 nan 0.000 0.461 204 V N 5.727 125.651 119.914 0.016 0.000 2.415 204 V HA 0.031 4.150 4.120 -0.000 0.000 0.267 204 V C -1.434 174.661 176.094 0.001 0.000 1.042 204 V CA -1.065 61.240 62.300 0.008 0.000 1.000 204 V CB 1.119 32.946 31.823 0.005 0.000 1.015 204 V HN 0.704 nan 8.190 nan 0.000 0.478 205 P HA -0.125 nan 4.420 nan 0.000 0.218 205 P C 1.611 178.905 177.300 -0.011 0.000 1.148 205 P CA 1.411 64.508 63.100 -0.005 0.000 0.822 205 P CB 0.011 31.708 31.700 -0.005 0.000 0.784 206 T N -3.782 110.763 114.554 -0.015 0.000 3.085 206 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 206 T C 0.834 175.522 174.700 -0.021 0.000 1.127 206 T CA 0.577 62.665 62.100 -0.020 0.000 1.103 206 T CB -0.601 68.251 68.868 -0.026 0.000 0.921 206 T HN 0.045 nan 8.240 nan 0.000 0.510 207 L N 1.710 122.923 121.223 -0.017 0.000 2.678 207 L HA 0.338 4.677 4.340 -0.000 0.000 0.250 207 L C -1.814 175.048 176.870 -0.014 0.000 1.455 207 L CA -1.734 53.094 54.840 -0.019 0.000 0.823 207 L CB 1.479 43.526 42.059 -0.021 0.000 1.107 207 L HN -0.066 nan 8.230 nan 0.000 0.514 208 P HA -0.097 nan 4.420 nan 0.000 0.226 208 P C 0.390 177.686 177.300 -0.006 0.000 1.153 208 P CA 0.972 64.067 63.100 -0.007 0.000 0.777 208 P CB 0.412 32.108 31.700 -0.008 0.000 0.794 209 D N -0.462 119.931 120.400 -0.012 0.000 2.340 209 D HA 0.105 4.744 4.640 -0.000 0.000 0.220 209 D C 0.719 177.013 176.300 -0.010 0.000 1.039 209 D CA 0.279 54.272 54.000 -0.013 0.000 0.866 209 D CB 0.128 40.916 40.800 -0.021 0.000 0.913 209 D HN 0.268 nan 8.370 nan 0.000 0.523 210 L N 3.091 124.309 121.223 -0.008 0.000 2.264 210 L HA 0.304 4.643 4.340 -0.000 0.000 0.289 210 L C -2.128 174.750 176.870 0.014 0.000 1.044 210 L CA -1.800 53.040 54.840 -0.001 0.000 0.807 210 L CB 1.266 43.320 42.059 -0.007 0.000 1.192 210 L HN -0.273 nan 8.230 nan 0.000 0.425 211 P HA 0.095 nan 4.420 nan 0.000 0.274 211 P C -0.098 177.224 177.300 0.036 0.000 1.231 211 P CA -0.348 62.772 63.100 0.033 0.000 0.790 211 P CB 0.793 32.518 31.700 0.042 0.000 0.951 215 E N 0.445 120.689 120.200 0.073 0.000 2.358 215 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 215 E C 0.661 177.280 176.600 0.031 0.000 1.010 215 E CA 1.048 57.474 56.400 0.043 0.000 0.856 215 E CB 0.090 29.813 29.700 0.038 0.000 0.795 215 E HN 0.072 nan 8.360 nan 0.000 0.504 216 S N -0.103 115.632 115.700 0.059 0.000 2.593 216 S HA 0.248 4.717 4.470 -0.000 0.000 0.217 216 S C 1.241 175.778 174.600 -0.105 0.000 0.966 216 S CA 0.367 58.595 58.200 0.047 0.000 0.914 216 S CB 0.679 63.972 63.200 0.155 0.000 0.776 216 S HN 0.661 nan 8.310 nan 0.000 0.523 217 G N 0.708 109.426 108.800 -0.137 0.000 2.201 217 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 217 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 217 G C -0.169 174.507 174.900 -0.373 0.000 0.994 217 G CA -0.631 44.291 45.100 -0.296 0.000 0.644 217 G HN 0.515 nan 8.290 nan 0.000 0.508 218 Y N 2.128 122.442 120.300 0.023 0.000 2.821 218 Y HA 0.453 5.003 4.550 -0.000 0.000 0.331 218 Y C 1.033 177.011 175.900 0.131 0.000 1.251 218 Y CA -0.552 57.593 58.100 0.076 0.000 1.494 218 Y CB 0.488 38.964 38.460 0.027 0.000 1.493 218 Y HN 0.154 nan 8.280 nan 0.000 0.496 219 K N 1.401 121.897 120.400 0.161 0.000 2.472 219 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 219 K C 1.204 177.902 176.600 0.164 0.000 1.028 219 K CA 1.216 57.581 56.287 0.130 0.000 1.045 219 K CB -0.008 32.533 32.500 0.070 0.000 0.902 219 K HN 0.936 nan 8.250 nan 0.000 0.478 220 G N 4.165 113.055 108.800 0.150 0.000 2.184 220 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 220 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 220 G C -0.001 174.995 174.900 0.160 0.000 0.975 220 G CA 0.162 45.337 45.100 0.124 0.000 0.642 220 G HN 0.694 nan 8.290 nan 0.000 0.536 221 F N 2.318 122.329 119.950 0.101 0.000 2.651 221 F HA 0.509 5.036 4.527 -0.000 0.000 0.347 221 F C 0.509 176.360 175.800 0.085 0.000 1.284 221 F CA -0.030 58.026 58.000 0.093 0.000 1.175 221 F CB 0.130 39.190 39.000 0.101 0.000 1.542 221 F HN 0.198 nan 8.300 nan 0.000 0.661 222 E N 3.037 123.327 120.200 0.150 0.000 2.246 222 E HA 0.526 4.876 4.350 -0.000 0.000 0.266 222 E C -1.337 175.347 176.600 0.140 0.000 0.880 222 E CA -0.763 55.740 56.400 0.173 0.000 0.762 222 E CB 2.488 32.270 29.700 0.136 0.000 1.180 222 E HN 0.181 nan 8.360 nan 0.000 0.416 223 V N 1.967 121.975 119.914 0.157 0.000 2.524 223 V HA 0.667 4.786 4.120 -0.000 0.000 0.297 223 V C -0.030 176.147 176.094 0.139 0.000 1.035 223 V CA -0.891 61.493 62.300 0.141 0.000 0.867 223 V CB 1.925 33.765 31.823 0.027 0.000 1.004 223 V HN 0.744 nan 8.190 nan 0.000 0.426 224 G N 4.912 113.828 108.800 0.193 0.000 2.487 224 G HA2 0.634 4.594 3.960 -0.000 0.000 0.314 224 G HA3 0.634 4.594 3.960 -0.000 0.000 0.314 224 G C -0.590 174.421 174.900 0.185 0.000 1.267 224 G CA -0.490 44.720 45.100 0.182 0.000 0.937 224 G HN 0.495 nan 8.290 nan 0.000 0.481 225 I N 4.705 125.323 120.570 0.079 0.000 2.243 225 I HA 0.145 4.315 4.170 -0.000 0.000 0.297 225 I C 0.728 176.928 176.117 0.139 0.000 1.161 225 I CA -1.262 60.005 61.300 -0.055 0.000 1.298 225 I CB -0.456 37.437 38.000 -0.179 0.000 1.475 225 I HN 0.541 nan 8.210 nan 0.000 0.561 226 W N 5.729 127.155 121.300 0.210 0.000 2.150 226 W HA 0.321 4.981 4.660 -0.001 0.000 0.341 226 W C -1.033 175.665 176.519 0.297 0.000 1.276 226 W CA -0.353 57.141 57.345 0.249 0.000 1.238 226 W CB -0.100 29.468 29.460 0.179 0.000 1.128 226 W HN 0.413 nan 8.180 nan 0.000 0.581 227 H N 0.238 119.550 119.070 0.403 0.000 2.572 227 H HA 0.617 5.173 4.556 -0.000 0.000 0.359 227 H C 0.421 175.922 175.328 0.288 0.000 1.134 227 H CA -0.109 56.112 56.048 0.287 0.000 1.187 227 H CB 1.799 31.678 29.762 0.196 0.000 1.597 227 H HN 0.659 nan 8.280 nan 0.000 0.524 231 A N 2.254 125.287 122.820 0.356 0.000 2.322 231 A HA 0.961 5.281 4.320 -0.000 0.000 0.327 231 A C -2.650 175.176 177.584 0.403 0.000 1.134 231 A CA -1.620 50.589 52.037 0.287 0.000 0.831 231 A CB 1.258 20.331 19.000 0.122 0.000 1.288 231 A HN 0.067 nan 8.150 nan 0.000 0.472 232 P HA 0.100 nan 4.420 nan 0.000 0.269 232 P C -0.520 176.814 177.300 0.056 0.000 1.209 232 P CA -0.267 62.890 63.100 0.095 0.000 0.776 232 P CB 0.382 32.096 31.700 0.025 0.000 0.876 233 K N 1.907 122.288 120.400 -0.031 0.000 2.530 233 K HA 0.094 4.413 4.320 -0.000 0.000 0.280 233 K C 1.092 177.693 176.600 0.003 0.000 1.004 233 K CA 1.247 57.537 56.287 0.005 0.000 1.071 233 K CB -0.843 31.637 32.500 -0.034 0.000 0.876 233 K HN 0.792 nan 8.250 nan 0.000 0.487 234 G N 2.452 111.263 108.800 0.017 0.000 2.175 234 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 234 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 234 G C 0.127 175.023 174.900 -0.006 0.000 0.982 234 G CA 0.265 45.367 45.100 0.004 0.000 0.641 234 G HN 0.688 nan 8.290 nan 0.000 0.527 235 T N 3.522 118.072 114.554 -0.006 0.000 2.871 235 T HA 0.405 4.754 4.350 -0.000 0.000 0.296 235 T C -1.744 172.919 174.700 -0.062 0.000 0.998 235 T CA 0.120 62.194 62.100 -0.044 0.000 1.162 235 T CB 1.045 69.887 68.868 -0.044 0.000 0.947 235 T HN 0.179 nan 8.240 nan 0.000 0.536 236 P HA 0.093 nan 4.420 nan 0.000 0.266 236 P C 0.760 178.010 177.300 -0.083 0.000 1.195 236 P CA -0.345 62.709 63.100 -0.076 0.000 0.768 236 P CB 0.629 32.276 31.700 -0.088 0.000 0.838 237 K N 6.070 126.439 120.400 -0.050 0.000 2.044 237 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 237 K C -0.963 175.604 176.600 -0.055 0.000 1.049 237 K CA 2.351 58.613 56.287 -0.042 0.000 0.927 237 K CB -1.910 30.577 32.500 -0.022 0.000 0.713 237 K HN 0.346 nan 8.250 nan 0.000 0.443 238 P HA -0.107 nan 4.420 nan 0.000 0.220 238 P C 1.122 178.370 177.300 -0.086 0.000 1.148 238 P CA 0.859 63.931 63.100 -0.046 0.000 0.803 238 P CB 0.107 31.791 31.700 -0.026 0.000 0.782 239 V N -0.672 119.127 119.914 -0.192 0.000 2.323 239 V HA -0.162 3.957 4.120 -0.000 0.000 0.244 239 V C 2.451 178.381 176.094 -0.273 0.000 1.041 239 V CA 1.487 63.532 62.300 -0.424 0.000 1.025 239 V CB -1.143 30.263 31.823 -0.694 0.000 0.656 239 V HN -0.055 nan 8.190 nan 0.000 0.451 240 V N 0.468 120.280 119.914 -0.171 0.000 2.282 240 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 240 V C 2.319 178.380 176.094 -0.055 0.000 1.057 240 V CA 2.344 64.590 62.300 -0.090 0.000 1.032 240 V CB -0.789 31.003 31.823 -0.052 0.000 0.645 240 V HN 0.551 nan 8.190 nan 0.000 0.447 241 D N -0.193 120.179 120.400 -0.045 0.000 2.123 241 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 241 D C 2.174 178.472 176.300 -0.003 0.000 0.992 241 D CA 1.560 55.547 54.000 -0.022 0.000 0.833 241 D CB -0.256 40.535 40.800 -0.015 0.000 0.954 241 D HN 0.346 nan 8.370 nan 0.000 0.455 242 K N 0.679 121.090 120.400 0.019 0.000 2.057 242 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 242 K C 2.139 178.780 176.600 0.069 0.000 1.049 242 K CA 0.781 57.113 56.287 0.075 0.000 0.931 242 K CB -0.524 32.095 32.500 0.198 0.000 0.714 242 K HN 0.120 nan 8.250 nan 0.000 0.440 243 L N -0.236 121.022 121.223 0.059 0.000 2.046 243 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 243 L C 2.236 179.100 176.870 -0.010 0.000 1.077 243 L CA 0.865 55.727 54.840 0.036 0.000 0.747 243 L CB -0.403 41.666 42.059 0.016 0.000 0.896 243 L HN -0.006 nan 8.230 nan 0.000 0.432 244 V N -0.086 119.814 119.914 -0.023 0.000 2.295 244 V HA -0.314 3.805 4.120 -0.000 0.000 0.246 244 V C 2.468 178.542 176.094 -0.033 0.000 1.049 244 V CA 1.844 64.121 62.300 -0.039 0.000 1.024 244 V CB -0.503 31.296 31.823 -0.040 0.000 0.648 244 V HN 0.410 nan 8.190 nan 0.000 0.447 245 K N -0.002 120.386 120.400 -0.019 0.000 2.057 245 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 245 K C 2.388 178.973 176.600 -0.025 0.000 1.049 245 K CA 1.748 58.024 56.287 -0.017 0.000 0.931 245 K CB -0.288 32.209 32.500 -0.006 0.000 0.714 245 K HN 0.398 nan 8.250 nan 0.000 0.440 246 S N 1.218 116.905 115.700 -0.022 0.000 2.371 246 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 246 S C 1.793 176.354 174.600 -0.064 0.000 1.029 246 S CA 0.793 58.972 58.200 -0.035 0.000 0.978 246 S CB -0.200 62.988 63.200 -0.021 0.000 0.833 246 S HN 0.177 nan 8.310 nan 0.000 0.466 247 L N 2.037 123.219 121.223 -0.068 0.000 2.017 247 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 247 L C 2.234 179.044 176.870 -0.100 0.000 1.073 247 L CA 1.810 56.590 54.840 -0.100 0.000 0.745 247 L CB -0.807 41.196 42.059 -0.093 0.000 0.894 247 L HN 0.259 nan 8.230 nan 0.000 0.432 248 Q N -0.724 119.035 119.800 -0.068 0.000 2.084 248 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 248 Q C 2.241 178.212 176.000 -0.049 0.000 0.978 248 Q CA 1.715 57.486 55.803 -0.052 0.000 0.844 248 Q CB -0.364 28.352 28.738 -0.037 0.000 0.898 248 Q HN 0.717 nan 8.270 nan 0.000 0.426 249 A N 0.700 123.490 122.820 -0.051 0.000 1.898 249 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 249 A C 2.280 179.824 177.584 -0.068 0.000 1.181 249 A CA 1.500 53.510 52.037 -0.044 0.000 0.620 249 A CB -1.099 17.879 19.000 -0.037 0.000 0.819 249 A HN 0.483 nan 8.150 nan 0.000 0.442 250 G N -0.072 108.654 108.800 -0.123 0.000 2.442 250 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 250 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 250 G C 1.504 176.224 174.900 -0.300 0.000 1.141 250 G CA 1.085 46.047 45.100 -0.230 0.000 0.763 250 G HN 0.440 nan 8.290 nan 0.000 0.554 251 L N 0.375 121.478 121.223 -0.201 0.000 2.156 251 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 251 L C 3.111 180.045 176.870 0.105 0.000 1.095 251 L CA 0.802 55.621 54.840 -0.034 0.000 0.770 251 L CB -0.270 41.795 42.059 0.009 0.000 0.914 251 L HN 0.303 nan 8.230 nan 0.000 0.439 252 A N -0.737 122.106 122.820 0.038 0.000 2.238 252 A HA -0.093 4.227 4.320 -0.000 0.000 0.208 252 A C 0.565 178.187 177.584 0.064 0.000 1.177 252 A CA 0.033 52.100 52.037 0.049 0.000 0.804 252 A CB -0.616 18.395 19.000 0.018 0.000 0.823 252 A HN 0.356 nan 8.150 nan 0.000 0.482 253 D N -0.447 120.003 120.400 0.083 0.000 2.351 253 D HA 0.284 4.923 4.640 -0.000 0.000 0.251 253 D C -1.535 174.839 176.300 0.123 0.000 1.137 253 D CA -1.649 52.405 54.000 0.089 0.000 0.879 253 D CB 1.250 42.097 40.800 0.079 0.000 1.181 253 D HN -0.022 nan 8.370 nan 0.000 0.448 254 P HA -0.155 nan 4.420 nan 0.000 0.216 254 P C 1.054 178.388 177.300 0.056 0.000 1.153 254 P CA 1.101 64.234 63.100 0.056 0.000 0.848 254 P CB 0.137 31.857 31.700 0.034 0.000 0.787 255 K N -1.110 119.333 120.400 0.071 0.000 2.026 255 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 255 K C 2.054 178.703 176.600 0.082 0.000 1.048 255 K CA 1.232 57.556 56.287 0.063 0.000 0.929 255 K CB -0.682 31.858 32.500 0.066 0.000 0.713 255 K HN -0.053 nan 8.250 nan 0.000 0.439 256 F N 2.254 122.200 119.950 -0.007 0.000 2.095 256 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 256 F C 2.279 178.072 175.800 -0.012 0.000 1.104 256 F CA 1.675 59.669 58.000 -0.009 0.000 1.232 256 F CB -0.255 38.740 39.000 -0.009 0.000 0.987 256 F HN 0.131 nan 8.300 nan 0.000 0.475 257 Q N -0.235 119.538 119.800 -0.045 0.000 2.124 257 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 257 Q C 2.122 178.028 176.000 -0.157 0.000 0.977 257 Q CA 1.741 57.461 55.803 -0.138 0.000 0.850 257 Q CB -0.397 28.347 28.738 0.010 0.000 0.901 257 Q HN 0.442 nan 8.270 nan 0.000 0.429 258 E N 1.178 121.321 120.200 -0.095 0.000 2.051 258 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 258 E C 0.887 177.417 176.600 -0.117 0.000 0.991 258 E CA 0.859 57.211 56.400 -0.081 0.000 0.799 258 E CB -0.038 29.637 29.700 -0.042 0.000 0.748 258 E HN 0.004 nan 8.360 nan 0.000 0.449 262 Q N 0.974 120.723 119.800 -0.084 0.000 2.170 262 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 262 Q C 1.547 177.508 176.000 -0.065 0.000 0.976 262 Q CA 1.538 57.302 55.803 -0.065 0.000 0.858 262 Q CB 0.111 28.812 28.738 -0.062 0.000 0.907 262 Q HN 0.361 nan 8.270 nan 0.000 0.433 263 L N -0.956 120.218 121.223 -0.082 0.000 2.592 263 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 263 L C 1.032 177.862 176.870 -0.066 0.000 1.127 263 L CA 0.317 55.112 54.840 -0.075 0.000 0.884 263 L CB 0.087 42.092 42.059 -0.090 0.000 1.065 263 L HN 0.414 nan 8.230 nan 0.000 0.457 264 G N 0.272 109.034 108.800 -0.063 0.000 2.159 264 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 264 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 264 G C 0.350 175.225 174.900 -0.042 0.000 0.977 264 G CA 0.081 45.154 45.100 -0.044 0.000 0.652 264 G HN 0.486 nan 8.290 nan 0.000 0.531 265 A N 0.087 122.865 122.820 -0.069 0.000 2.328 265 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 265 A C 0.409 177.962 177.584 -0.052 0.000 1.160 265 A CA 0.348 52.345 52.037 -0.065 0.000 0.818 265 A CB 0.561 19.491 19.000 -0.117 0.000 1.087 265 A HN 0.627 nan 8.150 nan 0.000 0.504 266 E N 2.572 122.767 120.200 -0.007 0.000 2.229 266 E HA 0.404 4.754 4.350 -0.000 0.000 0.283 266 E C -1.026 175.590 176.600 0.026 0.000 1.030 266 E CA -0.451 55.955 56.400 0.011 0.000 0.836 266 E CB 0.810 30.533 29.700 0.038 0.000 1.068 266 E HN 0.396 nan 8.360 nan 0.000 0.401 267 V N 6.530 126.459 119.914 0.026 0.000 2.461 267 V HA 0.083 4.202 4.120 -0.000 0.000 0.275 267 V C 0.648 176.789 176.094 0.080 0.000 1.047 267 V CA -0.320 62.029 62.300 0.081 0.000 0.955 267 V CB 1.050 32.939 31.823 0.110 0.000 0.988 267 V HN 0.702 nan 8.190 nan 0.000 0.471 268 L N 4.970 126.247 121.223 0.091 0.000 2.796 268 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 268 L C 1.663 178.557 176.870 0.041 0.000 1.344 268 L CA -0.096 54.780 54.840 0.059 0.000 1.245 268 L CB -0.536 41.560 42.059 0.061 0.000 1.556 268 L HN 0.796 nan 8.230 nan 0.000 0.423 269 T N -1.053 113.528 114.554 0.045 0.000 2.759 269 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 269 T C 1.597 176.302 174.700 0.010 0.000 1.042 269 T CA 1.639 63.760 62.100 0.036 0.000 1.140 269 T CB -0.103 68.790 68.868 0.041 0.000 0.864 269 T HN 0.348 nan 8.240 nan 0.000 0.455 270 N N 0.616 119.318 118.700 0.004 0.000 2.270 270 N HA 0.047 4.787 4.740 -0.000 0.000 0.198 270 N C 0.472 175.970 175.510 -0.020 0.000 1.117 270 N CA 0.149 53.194 53.050 -0.008 0.000 0.845 270 N CB 0.229 38.713 38.487 -0.005 0.000 0.980 270 N HN 0.259 nan 8.380 nan 0.000 0.486 271 E N -0.890 119.296 120.200 -0.024 0.000 2.624 271 E HA 0.360 4.710 4.350 -0.000 0.000 0.210 271 E C -0.379 176.183 176.600 -0.063 0.000 0.997 271 E CA -0.150 56.223 56.400 -0.045 0.000 0.999 271 E CB 0.789 30.462 29.700 -0.045 0.000 1.040 271 E HN 0.244 nan 8.360 nan 0.000 0.469 272 A N 2.027 124.814 122.820 -0.055 0.000 3.118 272 A HA 0.361 4.681 4.320 -0.000 0.000 0.256 272 A C -0.287 177.250 177.584 -0.079 0.000 1.667 272 A CA -0.450 51.543 52.037 -0.074 0.000 1.338 272 A CB -1.211 17.752 19.000 -0.061 0.000 1.127 272 A HN 0.326 nan 8.150 nan 0.000 0.634 273 N N -1.575 117.071 118.700 -0.091 0.000 2.329 273 N HA 0.558 5.298 4.740 -0.000 0.000 0.282 273 N C -2.872 172.577 175.510 -0.101 0.000 1.198 273 N CA -1.832 51.169 53.050 -0.082 0.000 0.790 273 N CB 1.245 39.698 38.487 -0.058 0.000 1.579 273 N HN -0.181 nan 8.380 nan 0.000 0.475 274 P HA -0.129 nan 4.420 nan 0.000 0.215 274 P C 0.442 177.702 177.300 -0.066 0.000 1.153 274 P CA 1.445 64.496 63.100 -0.081 0.000 0.853 274 P CB 0.221 31.897 31.700 -0.039 0.000 0.788 275 E N -0.419 119.751 120.200 -0.050 0.000 2.077 275 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 275 E C 2.124 178.687 176.600 -0.060 0.000 0.989 275 E CA 1.494 57.870 56.400 -0.039 0.000 0.800 275 E CB -1.044 28.637 29.700 -0.031 0.000 0.746 275 E HN 0.149 nan 8.360 nan 0.000 0.452 276 A N 0.616 123.386 122.820 -0.084 0.000 1.898 276 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 276 A C 2.134 179.622 177.584 -0.159 0.000 1.181 276 A CA 1.166 53.137 52.037 -0.109 0.000 0.620 276 A CB -0.566 18.372 19.000 -0.105 0.000 0.819 276 A HN 0.265 nan 8.150 nan 0.000 0.442 277 L N -0.107 121.003 121.223 -0.188 0.000 2.056 277 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 277 L C 2.511 179.293 176.870 -0.146 0.000 1.078 277 L CA 2.593 57.273 54.840 -0.267 0.000 0.749 277 L CB -0.781 41.033 42.059 -0.408 0.000 0.901 277 L HN 0.619 nan 8.230 nan 0.000 0.433 278 Q N -0.667 119.104 119.800 -0.049 0.000 2.084 278 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 278 Q C 2.089 178.123 176.000 0.056 0.000 0.978 278 Q CA 1.963 57.810 55.803 0.072 0.000 0.844 278 Q CB -0.210 28.575 28.738 0.077 0.000 0.898 278 Q HN 0.626 nan 8.270 nan 0.000 0.426 279 A N 0.807 123.615 122.820 -0.019 0.000 1.902 279 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 279 A C 2.022 179.566 177.584 -0.066 0.000 1.181 279 A CA 1.771 53.788 52.037 -0.034 0.000 0.623 279 A CB -0.490 18.476 19.000 -0.057 0.000 0.818 279 A HN 0.315 nan 8.150 nan 0.000 0.443 280 K N -0.035 120.264 120.400 -0.168 0.000 2.026 280 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 280 K C 1.697 178.188 176.600 -0.182 0.000 1.048 280 K CA 1.949 58.037 56.287 -0.331 0.000 0.929 280 K CB -0.761 31.316 32.500 -0.705 0.000 0.713 280 K HN 0.175 nan 8.250 nan 0.000 0.439 281 V N 1.421 121.330 119.914 -0.008 0.000 2.343 281 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 281 V C 2.467 178.809 176.094 0.414 0.000 1.051 281 V CA 2.179 64.684 62.300 0.341 0.000 1.036 281 V CB -0.543 31.601 31.823 0.535 0.000 0.654 281 V HN 0.455 nan 8.190 nan 0.000 0.451 282 K N -0.352 120.238 120.400 0.317 0.000 2.063 282 K HA -0.265 4.054 4.320 -0.000 0.000 0.208 282 K C 2.321 179.018 176.600 0.162 0.000 1.048 282 K CA 1.758 58.193 56.287 0.246 0.000 0.928 282 K CB -0.161 32.382 32.500 0.070 0.000 0.713 282 K HN 0.412 nan 8.250 nan 0.000 0.442 283 Q N 0.213 120.065 119.800 0.087 0.000 2.137 283 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 283 Q C 1.930 177.952 176.000 0.037 0.000 0.960 283 Q CA 1.298 57.116 55.803 0.025 0.000 0.847 283 Q CB 0.206 28.922 28.738 -0.036 0.000 0.915 283 Q HN 0.414 nan 8.270 nan 0.000 0.448 284 Q N -0.257 119.619 119.800 0.125 0.000 2.137 284 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 284 Q C 2.303 178.449 176.000 0.242 0.000 0.960 284 Q CA 0.975 56.878 55.803 0.167 0.000 0.847 284 Q CB -0.085 28.975 28.738 0.537 0.000 0.915 284 Q HN 0.220 nan 8.270 nan 0.000 0.448 285 V N 1.909 122.046 119.914 0.372 0.000 2.255 285 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 285 V C -0.706 175.548 176.094 0.268 0.000 1.051 285 V CA 2.188 64.714 62.300 0.376 0.000 1.018 285 V CB -1.800 30.235 31.823 0.355 0.000 0.641 285 V HN 0.245 nan 8.190 nan 0.000 0.445 286 P HA -0.166 nan 4.420 nan 0.000 0.218 286 P C 1.715 179.030 177.300 0.026 0.000 1.149 286 P CA 1.361 64.530 63.100 0.114 0.000 0.817 286 P CB -0.036 31.712 31.700 0.081 0.000 0.785 287 Q N -0.932 118.812 119.800 -0.093 0.000 2.020 287 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 287 Q C 1.884 177.719 176.000 -0.276 0.000 0.982 287 Q CA 1.763 57.387 55.803 -0.299 0.000 0.838 287 Q CB -0.595 27.792 28.738 -0.584 0.000 0.899 287 Q HN 0.269 nan 8.270 nan 0.000 0.423 288 W N 0.178 121.508 121.300 0.049 0.000 2.425 288 W HA -0.007 4.652 4.660 -0.000 0.000 0.277 288 W C 2.411 178.942 176.519 0.020 0.000 1.231 288 W CA 0.263 57.577 57.345 -0.053 0.000 1.248 288 W CB -0.132 29.376 29.460 0.079 0.000 1.117 288 W HN 0.289 nan 8.180 nan 0.000 0.568 289 A N 0.784 123.800 122.820 0.327 0.000 1.908 289 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 289 A C 1.826 179.526 177.584 0.193 0.000 1.181 289 A CA 2.184 54.397 52.037 0.294 0.000 0.627 289 A CB -0.790 18.336 19.000 0.211 0.000 0.818 289 A HN 0.285 nan 8.150 nan 0.000 0.445 290 E N -0.148 120.108 120.200 0.095 0.000 2.072 290 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 290 E C 1.851 178.466 176.600 0.025 0.000 0.985 290 E CA 1.175 57.603 56.400 0.046 0.000 0.801 290 E CB -0.423 29.278 29.700 0.001 0.000 0.750 290 E HN 0.533 nan 8.360 nan 0.000 0.452 291 L N -0.558 120.647 121.223 -0.030 0.000 2.012 291 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 291 L C 1.970 178.785 176.870 -0.091 0.000 1.073 291 L CA 1.567 56.344 54.840 -0.105 0.000 0.748 291 L CB -0.302 41.659 42.059 -0.163 0.000 0.891 291 L HN 0.150 nan 8.230 nan 0.000 0.431 292 F N 0.224 120.245 119.950 0.118 0.000 2.186 292 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 292 F C 2.559 178.390 175.800 0.052 0.000 1.090 292 F CA 1.619 59.664 58.000 0.075 0.000 1.307 292 F CB -0.778 38.272 39.000 0.082 0.000 1.019 292 F HN 0.071 nan 8.300 nan 0.000 0.489 293 K N 0.819 121.352 120.400 0.221 0.000 2.032 293 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 293 K C 2.046 178.702 176.600 0.094 0.000 1.048 293 K CA 1.592 57.958 56.287 0.132 0.000 0.927 293 K CB -0.118 32.443 32.500 0.101 0.000 0.712 293 K HN 0.097 nan 8.250 nan 0.000 0.441 294 K N -0.452 119.993 120.400 0.074 0.000 2.211 294 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 294 K C 1.713 178.347 176.600 0.057 0.000 1.050 294 K CA 1.030 57.348 56.287 0.051 0.000 0.945 294 K CB 0.066 32.583 32.500 0.029 0.000 0.732 294 K HN 0.241 nan 8.250 nan 0.000 0.451 295 A N 0.194 123.062 122.820 0.080 0.000 2.251 295 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 295 A C 1.272 178.909 177.584 0.090 0.000 1.187 295 A CA 0.748 52.837 52.037 0.086 0.000 0.823 295 A CB -0.152 18.914 19.000 0.110 0.000 0.846 295 A HN 0.376 nan 8.150 nan 0.000 0.486 296 G N -1.093 107.759 108.800 0.088 0.000 2.168 296 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 296 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 296 G C 0.144 175.085 174.900 0.068 0.000 0.997 296 G CA 0.319 45.459 45.100 0.068 0.000 0.708 296 G HN 0.785 nan 8.290 nan 0.000 0.520 297 V N 1.623 121.602 119.914 0.109 0.000 2.389 297 V HA 0.430 4.550 4.120 -0.000 0.000 0.264 297 V C 0.304 176.410 176.094 0.020 0.000 1.049 297 V CA -0.514 61.827 62.300 0.069 0.000 0.932 297 V CB 1.279 33.180 31.823 0.129 0.000 1.011 297 V HN 0.347 nan 8.190 nan 0.000 0.475 298 E N 3.768 123.949 120.200 -0.031 0.000 2.239 298 E HA 0.463 4.813 4.350 -0.000 0.000 0.261 298 E C -0.410 176.122 176.600 -0.112 0.000 1.016 298 E CA -0.974 55.400 56.400 -0.043 0.000 0.882 298 E CB 1.479 31.164 29.700 -0.024 0.000 1.190 298 E HN 0.471 nan 8.360 nan 0.000 0.415 299 K N 1.290 121.633 120.400 -0.096 0.000 2.382 299 K HA 0.045 4.364 4.320 -0.000 0.000 0.275 299 K C 0.495 177.020 176.600 -0.124 0.000 1.009 299 K CA 0.204 56.413 56.287 -0.130 0.000 0.970 299 K CB 0.441 32.899 32.500 -0.071 0.000 0.934 299 K HN 0.471 nan 8.250 nan 0.000 0.479 300 Q N 0.000 119.697 119.800 -0.171 0.000 2.315 300 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 300 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 300 Q CB 0.000 28.650 28.738 -0.146 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481