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_C 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 0.000 175.900 175.900 -0.000 0.000 1.272 2 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 2 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 3 P HA 0.455 nan 4.420 nan 0.000 0.285 3 P C -0.821 176.406 177.300 -0.121 0.000 1.269 3 P CA -0.299 62.349 63.100 -0.752 0.000 0.844 3 P CB 2.033 33.147 31.700 -0.976 0.000 1.094 4 E N 0.297 120.570 120.200 0.121 0.000 2.601 4 E HA 0.116 4.467 4.350 0.001 0.000 0.219 4 E C 0.506 177.115 176.600 0.014 0.000 0.964 4 E CA 0.108 56.543 56.400 0.057 0.000 1.050 4 E CB 1.032 30.774 29.700 0.069 0.000 1.068 4 E HN 0.566 nan 8.360 nan 0.000 0.496 5 R N -0.671 119.854 120.500 0.041 0.000 2.752 5 R HA 0.562 4.903 4.340 0.001 0.000 0.271 5 R C -3.064 173.274 176.300 0.064 0.000 1.026 5 R CA -2.082 53.995 56.100 -0.038 0.000 0.901 5 R CB 0.076 30.256 30.300 -0.200 0.000 1.243 5 R HN -0.315 nan 8.270 nan 0.000 0.463 6 P HA -0.002 nan 4.420 nan 0.000 0.265 6 P C -0.663 176.745 177.300 0.180 0.000 1.187 6 P CA -0.216 62.928 63.100 0.072 0.000 0.766 6 P CB 0.517 32.238 31.700 0.035 0.000 0.820 7 V N 4.452 124.465 119.914 0.165 0.000 2.394 7 V HA 0.225 4.345 4.120 0.001 0.000 0.282 7 V C 0.641 176.819 176.094 0.140 0.000 1.031 7 V CA -0.497 61.928 62.300 0.209 0.000 0.881 7 V CB 0.984 32.878 31.823 0.117 0.000 0.982 7 V HN 0.525 nan 8.190 nan 0.000 0.451 11 V N 6.620 126.557 119.914 0.038 0.000 2.334 11 V HA 0.358 4.479 4.120 0.001 0.000 0.281 11 V C -2.004 174.078 176.094 -0.021 0.000 1.016 11 V CA -1.701 60.636 62.300 0.062 0.000 0.832 11 V CB 2.195 34.089 31.823 0.119 0.000 0.999 11 V HN 0.793 nan 8.190 nan 0.000 0.439 12 P HA 0.178 nan 4.420 nan 0.000 0.271 12 P C -0.679 176.128 177.300 -0.821 0.000 1.535 12 P CA 0.650 63.471 63.100 -0.465 0.000 0.820 12 P CB -0.340 30.993 31.700 -0.611 0.000 1.606 13 F N -0.866 119.073 119.950 -0.018 0.000 2.662 13 F HA 0.595 5.122 4.527 0.001 0.000 0.312 13 F C 0.325 176.139 175.800 0.022 0.000 1.113 13 F CA -1.755 56.250 58.000 0.008 0.000 0.951 13 F CB 0.593 39.608 39.000 0.024 0.000 1.344 13 F HN -0.329 nan 8.300 nan 0.000 0.462 14 A N 1.091 124.061 122.820 0.250 0.000 2.520 14 A HA 0.515 4.836 4.320 0.001 0.000 0.235 14 A C 0.234 177.894 177.584 0.126 0.000 1.065 14 A CA 0.125 52.250 52.037 0.148 0.000 0.764 14 A CB -0.421 18.660 19.000 0.135 0.000 1.002 14 A HN 1.137 nan 8.150 nan 0.000 0.502 15 A N 1.008 123.881 122.820 0.087 0.000 2.520 15 A HA 0.482 4.803 4.320 0.001 0.000 0.235 15 A C 1.659 179.278 177.584 0.058 0.000 1.065 15 A CA 0.820 52.899 52.037 0.070 0.000 0.764 15 A CB -0.638 18.393 19.000 0.053 0.000 1.002 15 A HN 2.801 nan 8.150 nan 0.000 0.502 16 G N 0.794 109.624 108.800 0.050 0.000 2.159 16 G HA2 0.032 3.993 3.960 0.001 0.000 0.256 16 G HA3 0.032 3.993 3.960 0.001 0.000 0.256 16 G C 0.852 175.765 174.900 0.021 0.000 0.977 16 G CA 0.673 45.792 45.100 0.031 0.000 0.652 16 G HN 1.887 nan 8.290 nan 0.000 0.531 17 G N -0.201 108.620 108.800 0.035 0.000 2.568 17 G HA2 0.723 4.684 3.960 0.001 0.000 0.293 17 G HA3 0.723 4.684 3.960 0.001 0.000 0.293 17 G C -0.428 174.481 174.900 0.014 0.000 1.347 17 G CA -0.146 44.961 45.100 0.011 0.000 1.039 17 G HN 0.070 nan 8.290 nan 0.000 0.523 18 P HA -0.073 nan 4.420 nan 0.000 0.215 18 P C 1.749 179.087 177.300 0.062 0.000 1.157 18 P CA 1.759 64.861 63.100 0.004 0.000 0.863 18 P CB -0.053 31.637 31.700 -0.017 0.000 0.787 19 T N -0.379 114.259 114.554 0.140 0.000 2.777 19 T HA -0.142 4.208 4.350 0.001 0.000 0.266 19 T C 1.615 176.421 174.700 0.176 0.000 1.040 19 T CA 1.829 64.086 62.100 0.262 0.000 1.141 19 T CB -1.059 68.028 68.868 0.365 0.000 0.868 19 T HN 0.176 nan 8.240 nan 0.000 0.444 20 D N 1.135 121.621 120.400 0.143 0.000 2.144 20 D HA -0.106 4.535 4.640 0.001 0.000 0.199 20 D C 2.077 178.426 176.300 0.081 0.000 0.984 20 D CA 0.856 54.923 54.000 0.112 0.000 0.834 20 D CB -0.149 40.711 40.800 0.099 0.000 0.955 20 D HN 0.111 nan 8.370 nan 0.000 0.465 21 N N -0.295 118.438 118.700 0.056 0.000 2.084 21 N HA -0.127 4.614 4.740 0.001 0.000 0.190 21 N C 1.950 177.486 175.510 0.043 0.000 1.030 21 N CA 0.938 54.006 53.050 0.031 0.000 0.849 21 N CB -0.525 37.961 38.487 -0.002 0.000 1.012 21 N HN 0.149 nan 8.380 nan 0.000 0.423 22 V N 1.529 121.466 119.914 0.039 0.000 2.295 22 V HA -0.198 3.923 4.120 0.001 0.000 0.246 22 V C 2.420 178.615 176.094 0.167 0.000 1.049 22 V CA 1.796 64.143 62.300 0.078 0.000 1.024 22 V CB -1.066 30.741 31.823 -0.027 0.000 0.648 22 V HN 0.303 nan 8.190 nan 0.000 0.447 23 A N 0.088 122.987 122.820 0.131 0.000 1.883 23 A HA -0.249 4.072 4.320 0.001 0.000 0.217 23 A C 2.393 180.041 177.584 0.107 0.000 1.186 23 A CA 2.037 54.147 52.037 0.122 0.000 0.624 23 A CB -0.511 18.559 19.000 0.117 0.000 0.822 23 A HN 0.517 nan 8.150 nan 0.000 0.444 24 R N -0.538 120.021 120.500 0.098 0.000 2.090 24 R HA -0.032 4.309 4.340 0.001 0.000 0.228 24 R C 2.521 178.882 176.300 0.101 0.000 1.110 24 R CA 1.349 57.498 56.100 0.082 0.000 0.973 24 R CB -0.342 29.996 30.300 0.063 0.000 0.869 24 R HN 0.501 nan 8.270 nan 0.000 0.440 25 S N 1.296 117.084 115.700 0.147 0.000 2.368 25 S HA -0.117 4.354 4.470 0.001 0.000 0.225 25 S C 1.788 176.565 174.600 0.296 0.000 1.030 25 S CA 0.941 59.280 58.200 0.232 0.000 0.999 25 S CB -0.177 63.166 63.200 0.238 0.000 0.844 25 S HN 0.146 nan 8.310 nan 0.000 0.459 26 L N 1.866 123.235 121.223 0.244 0.000 2.093 26 L HA 0.099 4.439 4.340 0.001 0.000 0.208 26 L C 2.328 179.159 176.870 -0.064 0.000 1.085 26 L CA 1.632 56.419 54.840 -0.088 0.000 0.755 26 L CB -1.063 40.910 42.059 -0.143 0.000 0.904 26 L HN 0.235 nan 8.230 nan 0.000 0.435 27 A N -0.666 122.161 122.820 0.013 0.000 1.892 27 A HA -0.310 4.011 4.320 0.001 0.000 0.218 27 A C 2.341 179.928 177.584 0.005 0.000 1.188 27 A CA 2.054 54.097 52.037 0.010 0.000 0.631 27 A CB -0.772 18.249 19.000 0.034 0.000 0.822 27 A HN 0.625 nan 8.150 nan 0.000 0.447 28 E N 0.563 120.780 120.200 0.028 0.000 2.047 28 E HA -0.100 4.251 4.350 0.001 0.000 0.191 28 E C 1.420 178.027 176.600 0.011 0.000 0.987 28 E CA 0.920 57.337 56.400 0.028 0.000 0.799 28 E CB -0.154 29.577 29.700 0.051 0.000 0.752 28 E HN 0.727 nan 8.360 nan 0.000 0.449 32 P HA -0.046 nan 4.420 nan 0.000 0.215 32 P C 0.831 178.117 177.300 -0.023 0.000 1.157 32 P CA 1.852 64.941 63.100 -0.018 0.000 0.868 32 P CB 0.047 31.739 31.700 -0.013 0.000 0.788 33 T N -0.581 113.957 114.554 -0.028 0.000 2.851 33 T HA -0.050 4.301 4.350 0.001 0.000 0.262 33 T C 1.663 176.343 174.700 -0.034 0.000 1.043 33 T CA 0.594 62.678 62.100 -0.028 0.000 1.140 33 T CB -0.794 68.056 68.868 -0.030 0.000 0.872 33 T HN -0.045 nan 8.240 nan 0.000 0.446 34 L N 0.966 122.163 121.223 -0.044 0.000 2.046 34 L HA 0.155 4.495 4.340 0.001 0.000 0.208 34 L C 1.884 178.705 176.870 -0.083 0.000 1.077 34 L CA 2.134 56.935 54.840 -0.065 0.000 0.747 34 L CB -0.807 41.212 42.059 -0.068 0.000 0.896 34 L HN 0.511 nan 8.230 nan 0.000 0.432 35 G N -1.801 106.964 108.800 -0.059 0.000 2.175 35 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 35 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 35 G C 0.224 175.092 174.900 -0.052 0.000 0.982 35 G CA 0.339 45.408 45.100 -0.052 0.000 0.641 35 G HN 0.413 nan 8.290 nan 0.000 0.527 36 E N 0.189 120.354 120.200 -0.058 0.000 2.408 36 E HA 0.527 4.878 4.350 0.001 0.000 0.275 36 E C 0.288 176.875 176.600 -0.022 0.000 0.935 36 E CA 0.116 56.493 56.400 -0.038 0.000 0.775 36 E CB 1.276 30.951 29.700 -0.042 0.000 1.277 36 E HN 0.433 nan 8.360 nan 0.000 0.455 37 T N -1.756 112.795 114.554 -0.005 0.000 2.918 37 T HA 0.342 4.693 4.350 0.001 0.000 0.302 37 T C 0.412 175.122 174.700 0.016 0.000 1.045 37 T CA -0.617 61.486 62.100 0.005 0.000 1.114 37 T CB 0.489 69.362 68.868 0.010 0.000 0.965 37 T HN 0.110 nan 8.240 nan 0.000 0.540 38 V N 2.961 122.886 119.914 0.018 0.000 2.370 38 V HA 0.392 4.513 4.120 0.001 0.000 0.283 38 V C -0.039 176.077 176.094 0.037 0.000 1.023 38 V CA -0.830 61.489 62.300 0.031 0.000 0.857 38 V CB 1.564 33.400 31.823 0.022 0.000 0.985 38 V HN 0.864 nan 8.190 nan 0.000 0.443 39 V N 6.167 126.110 119.914 0.047 0.000 2.347 39 V HA 0.340 4.460 4.120 0.001 0.000 0.280 39 V C 0.102 176.225 176.094 0.050 0.000 1.021 39 V CA -0.569 61.758 62.300 0.044 0.000 0.847 39 V CB 1.709 33.557 31.823 0.042 0.000 0.990 39 V HN 0.615 nan 8.190 nan 0.000 0.444 40 V N 5.248 125.191 119.914 0.048 0.000 2.530 40 V HA 0.303 4.424 4.120 0.001 0.000 0.282 40 V C 0.246 176.368 176.094 0.047 0.000 1.048 40 V CA -0.257 62.075 62.300 0.053 0.000 0.997 40 V CB 1.189 33.047 31.823 0.058 0.000 0.987 40 V HN 0.899 nan 8.190 nan 0.000 0.477 41 E N 3.526 123.754 120.200 0.047 0.000 2.191 41 E HA 0.372 4.723 4.350 0.001 0.000 0.263 41 E C -1.034 175.585 176.600 0.033 0.000 0.881 41 E CA -0.613 55.809 56.400 0.036 0.000 0.757 41 E CB 1.580 31.300 29.700 0.032 0.000 1.147 41 E HN 0.721 nan 8.360 nan 0.000 0.414 42 N N 2.686 121.404 118.700 0.031 0.000 2.455 42 N HA 0.211 4.952 4.740 0.001 0.000 0.280 42 N C -0.847 174.663 175.510 0.000 0.000 1.055 42 N CA -0.408 52.660 53.050 0.028 0.000 0.961 42 N CB 0.829 39.346 38.487 0.048 0.000 1.121 42 N HN 0.085 nan 8.380 nan 0.000 0.476 43 K N 1.608 121.987 120.400 -0.035 0.000 2.752 43 K HA 0.296 4.617 4.320 0.001 0.000 0.199 43 K C -0.222 176.303 176.600 -0.124 0.000 1.069 43 K CA -0.449 55.798 56.287 -0.066 0.000 1.033 43 K CB 1.302 33.759 32.500 -0.073 0.000 1.229 43 K HN 0.698 nan 8.250 nan 0.000 0.572 44 G N -0.113 108.637 108.800 -0.085 0.000 2.572 44 G HA2 0.607 4.568 3.960 0.001 0.000 0.261 44 G HA3 0.607 4.568 3.960 0.001 0.000 0.261 44 G C 0.049 174.882 174.900 -0.111 0.000 1.197 44 G CA 0.087 45.123 45.100 -0.108 0.000 0.870 44 G HN 0.541 nan 8.290 nan 0.000 0.548 45 G N -1.934 106.793 108.800 -0.123 0.000 2.379 45 G HA2 0.494 4.455 3.960 0.001 0.000 0.609 45 G HA3 0.494 4.455 3.960 0.001 0.000 0.609 45 G C 0.291 175.120 174.900 -0.120 0.000 1.484 45 G CA 0.564 45.612 45.100 -0.086 0.000 0.921 45 G HN 2.351 nan 8.290 nan 0.000 0.658 46 A N -0.318 122.467 122.820 -0.057 0.000 2.640 46 A HA 0.367 4.687 4.320 0.001 0.000 0.300 46 A C 2.624 180.186 177.584 -0.037 0.000 1.499 46 A CA 2.082 54.098 52.037 -0.035 0.000 0.759 46 A CB -1.389 17.525 19.000 -0.143 0.000 1.048 46 A HN 3.165 nan 8.150 nan 0.000 0.450 47 G N -2.078 106.739 108.800 0.027 0.000 2.203 47 G HA2 0.202 4.163 3.960 0.001 0.000 0.263 47 G HA3 0.202 4.163 3.960 0.001 0.000 0.263 47 G C 1.207 176.095 174.900 -0.019 0.000 1.012 47 G CA 1.028 46.207 45.100 0.131 0.000 0.749 47 G HN 3.020 nan 8.290 nan 0.000 0.512 48 G N -2.340 106.204 108.800 -0.426 0.000 2.213 48 G HA2 -0.095 3.865 3.960 0.001 0.000 0.226 48 G HA3 -0.095 3.865 3.960 0.001 0.000 0.226 48 G C 1.653 176.300 174.900 -0.422 0.000 0.992 48 G CA 1.423 46.083 45.100 -0.733 0.000 0.632 48 G HN 2.097 nan 8.290 nan 0.000 0.511 49 T N -0.440 113.929 114.554 -0.308 0.000 2.867 49 T HA 0.177 4.528 4.350 0.001 0.000 0.268 49 T C 2.340 176.892 174.700 -0.247 0.000 1.057 49 T CA 1.411 63.348 62.100 -0.271 0.000 1.136 49 T CB -0.149 68.457 68.868 -0.437 0.000 0.874 49 T HN 0.420 nan 8.240 nan 0.000 0.466 50 I N 1.758 122.177 120.570 -0.252 0.000 2.202 50 I HA 0.009 4.180 4.170 0.001 0.000 0.242 50 I C 3.037 179.050 176.117 -0.174 0.000 1.091 50 I CA 1.386 62.572 61.300 -0.189 0.000 1.368 50 I CB -0.762 37.141 38.000 -0.163 0.000 1.058 50 I HN 0.431 nan 8.210 nan 0.000 0.410 51 G N -0.101 108.566 108.800 -0.223 0.000 2.402 51 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 51 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 51 G C 1.659 176.457 174.900 -0.171 0.000 1.162 51 G CA 1.253 46.239 45.100 -0.190 0.000 0.777 51 G HN 0.261 nan 8.290 nan 0.000 0.539 52 T N 0.997 115.398 114.554 -0.255 0.000 2.708 52 T HA -0.127 4.224 4.350 0.001 0.000 0.266 52 T C 2.639 177.249 174.700 -0.150 0.000 1.037 52 T CA 1.821 63.737 62.100 -0.307 0.000 1.146 52 T CB -0.521 67.963 68.868 -0.639 0.000 0.865 52 T HN 0.281 nan 8.240 nan 0.000 0.435 53 T N 1.799 116.271 114.554 -0.136 0.000 2.746 53 T HA -0.154 4.197 4.350 0.001 0.000 0.267 53 T C 2.041 176.715 174.700 -0.044 0.000 1.039 53 T CA 1.410 63.482 62.100 -0.048 0.000 1.142 53 T CB -0.313 68.528 68.868 -0.045 0.000 0.866 53 T HN 0.471 nan 8.240 nan 0.000 0.444 54 Q N 0.473 120.243 119.800 -0.050 0.000 2.096 54 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 54 Q C 2.261 178.265 176.000 0.006 0.000 0.982 54 Q CA 1.549 57.335 55.803 -0.029 0.000 0.850 54 Q CB -0.191 28.527 28.738 -0.033 0.000 0.901 54 Q HN 0.389 nan 8.270 nan 0.000 0.422 55 V N 0.868 120.815 119.914 0.054 0.000 2.453 55 V HA -0.196 3.925 4.120 0.001 0.000 0.247 55 V C 2.389 178.534 176.094 0.085 0.000 1.048 55 V CA 1.467 63.852 62.300 0.141 0.000 1.049 55 V CB -1.055 30.918 31.823 0.250 0.000 0.672 55 V HN 0.508 nan 8.190 nan 0.000 0.457 56 A N 0.325 123.121 122.820 -0.040 0.000 1.940 56 A HA -0.225 4.096 4.320 0.001 0.000 0.219 56 A C 2.294 179.738 177.584 -0.234 0.000 1.176 56 A CA 1.758 53.523 52.037 -0.454 0.000 0.631 56 A CB -0.426 18.318 19.000 -0.428 0.000 0.814 56 A HN 0.554 nan 8.150 nan 0.000 0.446 57 R N -0.798 119.636 120.500 -0.110 0.000 2.317 57 R HA 0.357 4.698 4.340 0.001 0.000 0.208 57 R C 0.659 176.935 176.300 -0.038 0.000 0.914 57 R CA 0.283 56.339 56.100 -0.073 0.000 1.060 57 R CB -0.044 30.223 30.300 -0.055 0.000 1.015 57 R HN 0.465 nan 8.270 nan 0.000 0.498 58 A N 2.075 124.884 122.820 -0.019 0.000 2.287 58 A HA 0.115 4.435 4.320 0.001 0.000 0.273 58 A C 0.244 177.839 177.584 0.018 0.000 1.091 58 A CA -0.627 51.420 52.037 0.015 0.000 0.817 58 A CB 0.438 19.467 19.000 0.048 0.000 1.069 58 A HN 0.154 nan 8.150 nan 0.000 0.492 59 Q N 1.357 121.180 119.800 0.037 0.000 2.274 59 Q HA 0.107 4.447 4.340 0.001 0.000 0.280 59 Q C -2.505 173.525 176.000 0.050 0.000 1.047 59 Q CA -1.331 54.497 55.803 0.043 0.000 0.907 59 Q CB 0.097 28.870 28.738 0.059 0.000 1.171 59 Q HN 0.381 nan 8.270 nan 0.000 0.381 60 P HA 0.066 nan 4.420 nan 0.000 0.226 60 P C -0.745 176.558 177.300 0.004 0.000 1.783 60 P CA -0.034 63.075 63.100 0.016 0.000 0.980 60 P CB -0.244 31.457 31.700 0.002 0.000 1.967 61 D N -0.730 119.687 120.400 0.028 0.000 2.469 61 D HA 0.141 4.782 4.640 0.001 0.000 0.213 61 D C 1.390 177.592 176.300 -0.163 0.000 1.135 61 D CA -0.076 53.937 54.000 0.022 0.000 0.834 61 D CB -0.286 40.632 40.800 0.197 0.000 1.009 61 D HN 0.278 nan 8.370 nan 0.000 0.507 62 G N 0.195 108.883 108.800 -0.186 0.000 2.176 62 G HA2 -0.363 3.598 3.960 0.001 0.000 0.253 62 G HA3 -0.363 3.598 3.960 0.001 0.000 0.253 62 G C 0.459 175.268 174.900 -0.153 0.000 0.979 62 G CA 0.349 45.251 45.100 -0.330 0.000 0.641 62 G HN 0.354 nan 8.290 nan 0.000 0.530 63 Y N 1.465 121.878 120.300 0.188 0.000 2.466 63 Y HA 0.527 5.078 4.550 0.002 0.000 0.272 63 Y C 1.322 177.289 175.900 0.111 0.000 1.169 63 Y CA 0.636 58.837 58.100 0.169 0.000 1.285 63 Y CB 0.826 39.367 38.460 0.133 0.000 1.078 63 Y HN 0.206 nan 8.280 nan 0.000 0.523 64 S N 1.449 117.263 115.700 0.190 0.000 2.707 64 S HA 0.623 5.094 4.470 0.001 0.000 0.303 64 S C -0.527 174.152 174.600 0.131 0.000 1.132 64 S CA -0.746 57.541 58.200 0.145 0.000 1.046 64 S CB 0.885 64.160 63.200 0.124 0.000 1.004 64 S HN 0.269 nan 8.310 nan 0.000 0.483 65 I N 0.255 120.902 120.570 0.127 0.000 3.002 65 I HA 0.799 4.970 4.170 0.001 0.000 0.310 65 I C -1.537 174.662 176.117 0.136 0.000 1.087 65 I CA -1.437 59.946 61.300 0.138 0.000 1.017 65 I CB 1.640 39.707 38.000 0.112 0.000 1.226 65 I HN 0.466 nan 8.210 nan 0.000 0.443 66 L N 3.592 124.913 121.223 0.163 0.000 2.341 66 L HA 0.677 5.018 4.340 0.001 0.000 0.278 66 L C -1.097 175.884 176.870 0.185 0.000 1.005 66 L CA -0.342 54.579 54.840 0.136 0.000 0.818 66 L CB 1.586 43.682 42.059 0.061 0.000 1.259 66 L HN 0.756 nan 8.230 nan 0.000 0.418 70 A N 0.063 122.372 122.820 -0.852 0.000 2.139 70 A HA 0.008 4.329 4.320 0.001 0.000 0.221 70 A C 2.286 179.772 177.584 -0.163 0.000 1.159 70 A CA 2.110 53.505 52.037 -1.069 0.000 0.662 70 A CB -1.734 16.674 19.000 -0.987 0.000 0.796 70 A HN 0.981 nan 8.150 nan 0.000 0.463 71 G N -1.288 107.627 108.800 0.192 0.000 2.462 71 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 71 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 71 G C 1.322 176.346 174.900 0.206 0.000 1.121 71 G CA 0.973 46.209 45.100 0.226 0.000 0.758 71 G HN 0.565 nan 8.290 nan 0.000 0.559 72 F N 2.608 122.560 119.950 0.005 0.000 2.147 72 F HA -0.234 4.294 4.527 0.001 0.000 0.301 72 F C 2.845 178.800 175.800 0.259 0.000 1.084 72 F CA 2.151 60.168 58.000 0.028 0.000 1.268 72 F CB 0.113 39.039 39.000 -0.123 0.000 1.009 72 F HN 0.268 nan 8.300 nan 0.000 0.486 73 S N -1.880 114.160 115.700 0.566 0.000 2.503 73 S HA -0.045 4.426 4.470 0.001 0.000 0.217 73 S C 1.798 176.677 174.600 0.465 0.000 0.999 73 S CA 0.578 59.140 58.200 0.603 0.000 0.914 73 S CB -0.862 62.890 63.200 0.919 0.000 0.782 73 S HN 0.516 nan 8.310 nan 0.000 0.520 74 T N -0.485 114.267 114.554 0.330 0.000 2.976 74 T HA 0.346 4.697 4.350 0.001 0.000 0.257 74 T C 2.067 176.866 174.700 0.164 0.000 1.051 74 T CA 0.684 62.963 62.100 0.299 0.000 1.141 74 T CB -0.749 68.246 68.868 0.212 0.000 0.881 74 T HN 0.440 nan 8.240 nan 0.000 0.461 75 A N 3.172 126.074 122.820 0.136 0.000 1.917 75 A HA 0.027 4.348 4.320 0.001 0.000 0.219 75 A C 0.329 177.940 177.584 0.044 0.000 1.182 75 A CA 1.521 53.637 52.037 0.132 0.000 0.633 75 A CB -1.737 17.344 19.000 0.135 0.000 0.819 75 A HN 0.482 nan 8.150 nan 0.000 0.448 76 P HA -0.057 nan 4.420 nan 0.000 0.221 76 P C 1.150 178.420 177.300 -0.051 0.000 1.145 76 P CA 1.528 64.540 63.100 -0.148 0.000 0.795 76 P CB 0.008 31.588 31.700 -0.200 0.000 0.775 77 S N -1.780 113.925 115.700 0.007 0.000 2.575 77 S HA 0.205 4.676 4.470 0.001 0.000 0.215 77 S C 1.323 175.846 174.600 -0.129 0.000 0.966 77 S CA 0.307 58.514 58.200 0.011 0.000 0.911 77 S CB -0.285 63.016 63.200 0.168 0.000 0.780 77 S HN 0.135 nan 8.310 nan 0.000 0.514 78 L N -1.012 120.090 121.223 -0.201 0.000 2.749 78 L HA 0.386 4.727 4.340 0.001 0.000 0.242 78 L C -0.763 175.795 176.870 -0.521 0.000 1.103 78 L CA 0.279 54.859 54.840 -0.433 0.000 0.906 78 L CB 0.421 42.134 42.059 -0.576 0.000 1.228 78 L HN 0.209 nan 8.230 nan 0.000 0.517 79 Y N -0.450 119.749 120.300 -0.169 0.000 2.425 79 Y HA 0.275 4.826 4.550 0.002 0.000 0.344 79 Y C 0.988 176.808 175.900 -0.134 0.000 0.969 79 Y CA -0.957 57.054 58.100 -0.147 0.000 1.052 79 Y CB 1.617 39.983 38.460 -0.156 0.000 1.215 79 Y HN -0.206 nan 8.280 nan 0.000 0.451 80 K N 1.118 121.539 120.400 0.035 0.000 2.063 80 K HA -0.082 4.239 4.320 0.001 0.000 0.208 80 K C -0.267 176.318 176.600 -0.025 0.000 1.048 80 K CA 1.267 57.549 56.287 -0.008 0.000 0.928 80 K CB 0.047 32.539 32.500 -0.013 0.000 0.713 80 K HN 0.541 nan 8.250 nan 0.000 0.442 81 N N 0.487 119.180 118.700 -0.012 0.000 2.716 81 N HA 0.114 4.855 4.740 0.001 0.000 0.253 81 N C -2.302 173.127 175.510 -0.134 0.000 1.170 81 N CA -0.775 52.228 53.050 -0.079 0.000 0.807 81 N CB 1.646 40.092 38.487 -0.069 0.000 1.183 81 N HN 0.015 nan 8.380 nan 0.000 0.524 82 P HA 0.028 nan 4.420 nan 0.000 0.226 82 P C 0.904 178.049 177.300 -0.258 0.000 1.153 82 P CA 1.054 63.941 63.100 -0.355 0.000 0.777 82 P CB 0.593 32.009 31.700 -0.473 0.000 0.794 83 G N -0.987 107.692 108.800 -0.203 0.000 2.201 83 G HA2 -0.169 3.791 3.960 0.001 0.000 0.212 83 G HA3 -0.169 3.791 3.960 0.001 0.000 0.212 83 G C -0.081 174.833 174.900 0.024 0.000 0.994 83 G CA 0.010 45.069 45.100 -0.068 0.000 0.644 83 G HN 0.569 nan 8.290 nan 0.000 0.508 84 Y N -1.528 118.661 120.300 -0.185 0.000 2.638 84 Y HA 0.820 5.371 4.550 0.002 0.000 0.335 84 Y C -0.904 174.887 175.900 -0.181 0.000 1.155 84 Y CA -1.695 56.294 58.100 -0.184 0.000 1.046 84 Y CB 0.832 39.202 38.460 -0.150 0.000 1.303 84 Y HN -0.050 nan 8.280 nan 0.000 0.460 85 E N 3.164 123.309 120.200 -0.092 0.000 2.113 85 E HA 0.238 4.589 4.350 0.001 0.000 0.273 85 E C -2.136 174.486 176.600 0.037 0.000 0.924 85 E CA -2.308 54.001 56.400 -0.151 0.000 0.764 85 E CB 2.025 31.686 29.700 -0.066 0.000 1.104 85 E HN 0.515 nan 8.360 nan 0.000 0.406 86 P HA -0.160 nan 4.420 nan 0.000 0.218 86 P C 0.723 178.303 177.300 0.467 0.000 1.148 86 P CA 1.345 64.532 63.100 0.145 0.000 0.822 86 P CB 0.184 31.826 31.700 -0.097 0.000 0.784 87 Y N 0.335 120.828 120.300 0.322 0.000 2.490 87 Y HA 0.052 4.603 4.550 0.001 0.000 0.285 87 Y C 2.301 178.360 175.900 0.265 0.000 1.117 87 Y CA 1.143 59.417 58.100 0.290 0.000 1.262 87 Y CB -1.271 37.302 38.460 0.187 0.000 1.043 87 Y HN 0.153 nan 8.280 nan 0.000 0.553 88 T N -7.134 107.632 114.554 0.354 0.000 2.993 88 T HA 0.135 4.486 4.350 0.001 0.000 0.260 88 T C 1.615 176.404 174.700 0.149 0.000 0.939 88 T CA 0.391 62.630 62.100 0.232 0.000 0.886 88 T CB -0.459 68.503 68.868 0.156 0.000 1.209 88 T HN -0.043 nan 8.240 nan 0.000 0.518 89 S N 0.761 116.536 115.700 0.126 0.000 2.515 89 S HA 0.370 4.841 4.470 0.001 0.000 0.231 89 S C -0.293 174.040 174.600 -0.444 0.000 0.987 89 S CA 0.324 58.404 58.200 -0.199 0.000 0.936 89 S CB -0.303 62.694 63.200 -0.338 0.000 0.766 89 S HN 0.545 nan 8.310 nan 0.000 0.528 90 F N 0.844 120.906 119.950 0.188 0.000 2.620 90 F HA 0.447 4.974 4.527 0.001 0.000 0.320 90 F C -0.267 175.676 175.800 0.238 0.000 1.069 90 F CA -1.267 56.863 58.000 0.216 0.000 0.953 90 F CB 1.058 40.229 39.000 0.285 0.000 1.322 90 F HN -0.264 nan 8.300 nan 0.000 0.479 91 E N 3.160 123.607 120.200 0.413 0.000 2.081 91 E HA 0.262 4.613 4.350 0.001 0.000 0.281 91 E C -2.581 174.196 176.600 0.295 0.000 0.986 91 E CA -2.300 54.267 56.400 0.278 0.000 0.796 91 E CB 0.660 30.449 29.700 0.148 0.000 1.085 91 E HN 0.123 nan 8.360 nan 0.000 0.398 92 P HA 0.107 nan 4.420 nan 0.000 0.271 92 P C 0.416 177.643 177.300 -0.121 0.000 1.216 92 P CA -0.261 62.805 63.100 -0.056 0.000 0.776 92 P CB 1.165 32.817 31.700 -0.081 0.000 0.881 93 I N 0.803 121.226 120.570 -0.245 0.000 2.899 93 I HA 0.342 4.512 4.170 0.001 0.000 0.257 93 I C 1.403 177.396 176.117 -0.207 0.000 1.115 93 I CA 0.964 62.162 61.300 -0.169 0.000 1.451 93 I CB -1.076 36.848 38.000 -0.126 0.000 1.251 93 I HN 0.538 nan 8.210 nan 0.000 0.456 94 G N 0.436 109.050 108.800 -0.310 0.000 2.338 94 G HA2 0.420 4.380 3.960 0.001 0.000 0.295 94 G HA3 0.420 4.380 3.960 0.001 0.000 0.295 94 G C -1.397 173.328 174.900 -0.290 0.000 1.461 94 G CA -0.789 44.155 45.100 -0.260 0.000 0.817 94 G HN -0.014 nan 8.290 nan 0.000 0.556 95 L N -0.153 120.950 121.223 -0.201 0.000 2.466 95 L HA 0.507 4.848 4.340 0.001 0.000 0.257 95 L C 1.077 177.928 176.870 -0.032 0.000 1.189 95 L CA -0.327 54.450 54.840 -0.106 0.000 0.813 95 L CB 1.262 43.279 42.059 -0.071 0.000 1.118 95 L HN 0.410 nan 8.230 nan 0.000 0.471 96 V N 0.596 120.549 119.914 0.065 0.000 3.449 96 V HA 0.224 4.345 4.120 0.001 0.000 0.208 96 V C -0.137 176.047 176.094 0.151 0.000 1.269 96 V CA 0.391 62.745 62.300 0.090 0.000 1.301 96 V CB 1.477 33.369 31.823 0.115 0.000 1.306 96 V HN 0.579 nan 8.190 nan 0.000 0.531 97 V N -1.574 118.451 119.914 0.185 0.000 3.159 97 V HA 0.827 4.948 4.120 0.001 0.000 0.308 97 V C -2.057 174.164 176.094 0.212 0.000 1.190 97 V CA -0.670 61.719 62.300 0.148 0.000 1.037 97 V CB 2.314 34.167 31.823 0.049 0.000 1.060 97 V HN 0.333 nan 8.190 nan 0.000 0.437 98 D N 0.911 121.412 120.400 0.168 0.000 2.492 98 D HA 0.682 5.323 4.640 0.001 0.000 0.248 98 D C -1.177 175.201 176.300 0.129 0.000 1.101 98 D CA -0.201 53.926 54.000 0.212 0.000 0.840 98 D CB 2.003 42.922 40.800 0.199 0.000 1.209 98 D HN 0.646 nan 8.370 nan 0.000 0.524 99 V N 6.096 126.090 119.914 0.133 0.000 2.487 99 V HA 0.529 4.650 4.120 0.001 0.000 0.298 99 V C -1.927 174.201 176.094 0.055 0.000 1.028 99 V CA -1.417 60.921 62.300 0.063 0.000 0.860 99 V CB 1.654 33.500 31.823 0.039 0.000 0.991 99 V HN 0.520 nan 8.190 nan 0.000 0.427 103 I N 3.921 124.508 120.570 0.029 0.000 2.379 103 I HA 0.515 4.685 4.170 0.001 0.000 0.290 103 I C 0.409 176.612 176.117 0.143 0.000 1.063 103 I CA -0.571 60.759 61.300 0.050 0.000 1.351 103 I CB 0.421 38.423 38.000 0.003 0.000 1.410 103 I HN 0.691 nan 8.210 nan 0.000 0.505 104 I N 3.683 124.314 120.570 0.101 0.000 3.042 104 I HA 1.015 5.186 4.170 0.001 0.000 0.310 104 I C -0.683 175.486 176.117 0.087 0.000 1.117 104 I CA -0.721 60.644 61.300 0.108 0.000 1.003 104 I CB 2.275 40.271 38.000 -0.005 0.000 1.228 104 I HN 0.511 nan 8.210 nan 0.000 0.443 105 A N 2.288 125.167 122.820 0.097 0.000 2.569 105 A HA 0.734 5.054 4.320 0.001 0.000 0.290 105 A C -0.717 176.827 177.584 -0.066 0.000 1.136 105 A CA -1.083 50.900 52.037 -0.091 0.000 0.710 105 A CB 1.384 20.274 19.000 -0.183 0.000 1.303 105 A HN 0.921 nan 8.150 nan 0.000 0.413 106 R N 0.222 120.643 120.500 -0.131 0.000 2.756 106 R HA 0.266 4.607 4.340 0.001 0.000 0.264 106 R C 1.037 177.367 176.300 0.050 0.000 1.026 106 R CA 0.409 56.492 56.100 -0.028 0.000 1.121 106 R CB 0.015 30.309 30.300 -0.010 0.000 0.999 106 R HN 0.926 nan 8.270 nan 0.000 0.449 107 G N 1.198 110.014 108.800 0.027 0.000 2.499 107 G HA2 -0.303 3.658 3.960 0.001 0.000 0.221 107 G HA3 -0.303 3.658 3.960 0.001 0.000 0.221 107 G C 0.538 175.467 174.900 0.049 0.000 1.109 107 G CA 0.957 46.072 45.100 0.024 0.000 0.749 107 G HN 0.925 nan 8.290 nan 0.000 0.568 108 D N -1.165 119.284 120.400 0.081 0.000 2.462 108 D HA 0.109 4.750 4.640 0.001 0.000 0.221 108 D C 0.108 176.482 176.300 0.123 0.000 1.173 108 D CA -1.104 52.942 54.000 0.077 0.000 0.831 108 D CB -0.546 40.288 40.800 0.056 0.000 1.001 108 D HN 0.059 nan 8.370 nan 0.000 0.499 109 F N 2.229 122.163 119.950 -0.026 0.000 2.578 109 F HA 0.190 4.718 4.527 0.002 0.000 0.381 109 F C -1.263 174.449 175.800 -0.148 0.000 1.069 109 F CA -2.025 55.931 58.000 -0.072 0.000 1.231 109 F CB 0.988 39.987 39.000 -0.002 0.000 1.086 109 F HN -0.193 nan 8.300 nan 0.000 0.564 110 P HA -0.141 nan 4.420 nan 0.000 0.214 110 P C -2.121 174.945 177.300 -0.389 0.000 1.163 110 P CA 1.251 64.037 63.100 -0.522 0.000 0.889 110 P CB -1.169 30.087 31.700 -0.741 0.000 0.790 111 P HA 0.008 nan 4.420 nan 0.000 0.269 111 P C 0.104 177.513 177.300 0.182 0.000 1.209 111 P CA 0.583 63.602 63.100 -0.134 0.000 0.776 111 P CB 0.432 32.022 31.700 -0.184 0.000 0.876 112 N N 0.881 119.679 118.700 0.164 0.000 2.227 112 N HA 0.023 4.764 4.740 0.001 0.000 0.196 112 N C 0.237 175.845 175.510 0.162 0.000 1.142 112 N CA 0.270 53.397 53.050 0.127 0.000 0.887 112 N CB 0.108 38.613 38.487 0.030 0.000 1.022 112 N HN 0.597 nan 8.380 nan 0.000 0.500 113 N N -1.060 117.807 118.700 0.279 0.000 2.774 113 N HA 0.177 4.917 4.740 0.001 0.000 0.264 113 N C 0.390 176.089 175.510 0.315 0.000 1.415 113 N CA -0.721 52.497 53.050 0.280 0.000 0.815 113 N CB 0.690 39.251 38.487 0.122 0.000 1.514 113 N HN -0.257 nan 8.380 nan 0.000 0.523 114 I N 0.195 120.905 120.570 0.233 0.000 2.315 114 I HA -0.045 4.125 4.170 0.001 0.000 0.248 114 I C 2.034 178.203 176.117 0.087 0.000 1.117 114 I CA 1.578 62.957 61.300 0.133 0.000 1.404 114 I CB -0.366 37.707 38.000 0.122 0.000 1.071 114 I HN 0.806 nan 8.210 nan 0.000 0.419 115 K N 0.561 121.016 120.400 0.091 0.000 2.009 115 K HA -0.230 4.090 4.320 0.001 0.000 0.210 115 K C 2.024 178.657 176.600 0.055 0.000 1.049 115 K CA 2.059 58.387 56.287 0.068 0.000 0.929 115 K CB -0.246 32.284 32.500 0.049 0.000 0.714 115 K HN 0.434 nan 8.250 nan 0.000 0.440 116 E N 0.405 120.638 120.200 0.054 0.000 2.110 116 E HA -0.205 4.145 4.350 0.001 0.000 0.193 116 E C 2.027 178.639 176.600 0.021 0.000 0.988 116 E CA 1.067 57.492 56.400 0.042 0.000 0.804 116 E CB -0.118 29.608 29.700 0.042 0.000 0.745 116 E HN 0.225 nan 8.360 nan 0.000 0.458 117 L N 1.057 122.252 121.223 -0.046 0.000 2.012 117 L HA -0.172 4.169 4.340 0.001 0.000 0.210 117 L C 2.233 179.095 176.870 -0.014 0.000 1.073 117 L CA 2.094 56.846 54.840 -0.148 0.000 0.748 117 L CB -0.592 41.175 42.059 -0.486 0.000 0.891 117 L HN 0.042 nan 8.230 nan 0.000 0.431 118 A N -0.762 122.064 122.820 0.010 0.000 1.902 118 A HA -0.239 4.082 4.320 0.001 0.000 0.217 118 A C 2.132 179.750 177.584 0.057 0.000 1.181 118 A CA 1.885 53.954 52.037 0.053 0.000 0.623 118 A CB -0.682 18.392 19.000 0.123 0.000 0.818 118 A HN 0.630 nan 8.150 nan 0.000 0.443 119 E N -1.738 118.496 120.200 0.056 0.000 2.051 119 E HA -0.219 4.131 4.350 0.001 0.000 0.192 119 E C 1.934 178.559 176.600 0.042 0.000 0.991 119 E CA 1.567 57.993 56.400 0.044 0.000 0.799 119 E CB -0.348 29.378 29.700 0.044 0.000 0.748 119 E HN 0.774 nan 8.360 nan 0.000 0.449 120 Y N 1.099 121.362 120.300 -0.062 0.000 2.200 120 Y HA -0.225 4.326 4.550 0.001 0.000 0.290 120 Y C 2.161 178.027 175.900 -0.056 0.000 1.137 120 Y CA 1.096 59.138 58.100 -0.097 0.000 1.163 120 Y CB -0.087 38.256 38.460 -0.196 0.000 0.988 120 Y HN -0.170 nan 8.280 nan 0.000 0.518 121 V N 0.488 120.465 119.914 0.105 0.000 2.307 121 V HA -0.308 3.813 4.120 0.001 0.000 0.245 121 V C 2.174 178.258 176.094 -0.017 0.000 1.045 121 V CA 2.282 64.626 62.300 0.074 0.000 1.024 121 V CB -0.549 31.340 31.823 0.110 0.000 0.651 121 V HN 0.319 nan 8.190 nan 0.000 0.449 122 K N -0.001 120.392 120.400 -0.013 0.000 2.097 122 K HA -0.218 4.102 4.320 0.001 0.000 0.206 122 K C 2.287 178.849 176.600 -0.062 0.000 1.049 122 K CA 1.578 57.852 56.287 -0.021 0.000 0.933 122 K CB -0.183 32.316 32.500 -0.001 0.000 0.717 122 K HN 0.334 nan 8.250 nan 0.000 0.442 123 K N 0.450 120.782 120.400 -0.114 0.000 2.167 123 K HA -0.023 4.298 4.320 0.001 0.000 0.203 123 K C 0.731 177.212 176.600 -0.198 0.000 1.052 123 K CA 0.915 57.115 56.287 -0.145 0.000 0.956 123 K CB 0.303 32.705 32.500 -0.163 0.000 0.735 123 K HN 0.092 nan 8.250 nan 0.000 0.451 124 N N 0.307 118.827 118.700 -0.300 0.000 2.282 124 N HA 0.102 4.843 4.740 0.001 0.000 0.240 124 N C 0.686 176.107 175.510 -0.148 0.000 1.182 124 N CA 0.251 53.115 53.050 -0.310 0.000 0.874 124 N CB 1.235 39.321 38.487 -0.667 0.000 1.126 124 N HN 0.133 nan 8.380 nan 0.000 0.516 125 A N 1.554 124.324 122.820 -0.083 0.000 1.896 125 A HA -0.237 4.084 4.320 0.001 0.000 0.220 125 A C 1.658 179.244 177.584 0.004 0.000 1.206 125 A CA 1.788 53.815 52.037 -0.016 0.000 0.647 125 A CB -0.327 18.668 19.000 -0.009 0.000 0.828 125 A HN 0.124 nan 8.150 nan 0.000 0.455 126 D N -0.421 119.973 120.400 -0.010 0.000 2.265 126 D HA -0.138 4.502 4.640 0.001 0.000 0.208 126 D C 1.682 177.994 176.300 0.020 0.000 0.977 126 D CA 1.724 55.726 54.000 0.004 0.000 0.871 126 D CB -0.210 40.588 40.800 -0.005 0.000 0.925 126 D HN 0.870 nan 8.370 nan 0.000 0.485 127 K N 0.001 120.414 120.400 0.022 0.000 2.417 127 K HA 0.181 4.501 4.320 0.001 0.000 0.196 127 K C 0.226 176.898 176.600 0.120 0.000 1.023 127 K CA 0.054 56.376 56.287 0.059 0.000 1.122 127 K CB 0.276 32.804 32.500 0.047 0.000 0.850 127 K HN -0.002 nan 8.250 nan 0.000 0.521 128 I N 2.226 122.865 120.570 0.116 0.000 2.406 128 I HA 0.172 4.342 4.170 0.001 0.000 0.290 128 I C -0.584 175.588 176.117 0.091 0.000 0.999 128 I CA -1.061 60.335 61.300 0.161 0.000 1.124 128 I CB 2.038 40.173 38.000 0.225 0.000 1.289 128 I HN 0.166 nan 8.210 nan 0.000 0.441 129 S N 6.744 122.486 115.700 0.070 0.000 2.475 129 S HA 0.733 5.204 4.470 0.001 0.000 0.298 129 S C -0.803 173.809 174.600 0.020 0.000 1.119 129 S CA -0.779 57.449 58.200 0.047 0.000 1.085 129 S CB 2.081 65.314 63.200 0.055 0.000 1.028 129 S HN 0.475 nan 8.310 nan 0.000 0.489 130 L N 2.656 123.899 121.223 0.033 0.000 2.322 130 L HA 0.843 5.184 4.340 0.001 0.000 0.281 130 L C -0.213 176.700 176.870 0.070 0.000 1.014 130 L CA -0.504 54.352 54.840 0.026 0.000 0.815 130 L CB 1.298 43.374 42.059 0.028 0.000 1.247 130 L HN 0.987 nan 8.230 nan 0.000 0.421 131 A N 3.920 126.783 122.820 0.071 0.000 2.312 131 A HA 0.793 5.114 4.320 0.001 0.000 0.326 131 A C -0.751 176.908 177.584 0.125 0.000 1.172 131 A CA -0.428 51.701 52.037 0.155 0.000 0.821 131 A CB 0.544 19.597 19.000 0.088 0.000 1.166 131 A HN 0.912 nan 8.150 nan 0.000 0.493 132 N N -0.514 118.307 118.700 0.202 0.000 2.902 132 N HA 0.600 5.341 4.740 0.001 0.000 0.268 132 N C -0.503 175.141 175.510 0.224 0.000 1.450 132 N CA -0.100 53.048 53.050 0.164 0.000 0.819 132 N CB 1.270 39.858 38.487 0.168 0.000 1.540 132 N HN 0.564 nan 8.380 nan 0.000 0.545 133 A N -0.836 122.093 122.820 0.182 0.000 2.684 133 A HA 0.706 5.027 4.320 0.001 0.000 0.288 133 A C 0.825 178.562 177.584 0.256 0.000 1.337 133 A CA 0.195 52.374 52.037 0.235 0.000 0.946 133 A CB -1.612 17.490 19.000 0.169 0.000 1.093 133 A HN 1.607 nan 8.150 nan 0.000 0.543 134 G N -0.472 108.429 108.800 0.169 0.000 2.663 134 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 134 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 134 G C -0.398 174.461 174.900 -0.068 0.000 1.246 134 G CA -0.624 44.520 45.100 0.073 0.000 0.795 134 G HN 0.579 nan 8.290 nan 0.000 0.627 135 I N 1.877 122.282 120.570 -0.276 0.000 2.742 135 I HA 0.304 4.475 4.170 0.001 0.000 0.287 135 I C 1.721 177.688 176.117 -0.250 0.000 1.186 135 I CA 2.086 62.937 61.300 -0.750 0.000 1.417 135 I CB 0.312 37.915 38.000 -0.661 0.000 1.377 135 I HN 2.067 nan 8.210 nan 0.000 0.556 136 G N 4.042 112.713 108.800 -0.215 0.000 2.218 136 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 136 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 136 G C 0.312 175.362 174.900 0.250 0.000 0.994 136 G CA -0.133 45.044 45.100 0.128 0.000 0.637 136 G HN 0.934 nan 8.290 nan 0.000 0.505 137 A N 0.391 123.375 122.820 0.273 0.000 2.313 137 A HA 0.883 5.204 4.320 0.001 0.000 0.261 137 A C 1.804 179.472 177.584 0.139 0.000 1.090 137 A CA 0.862 53.093 52.037 0.323 0.000 0.807 137 A CB 0.559 19.720 19.000 0.267 0.000 1.055 137 A HN 1.667 nan 8.150 nan 0.000 0.492 138 A N 0.597 123.363 122.820 -0.089 0.000 1.877 138 A HA -0.090 4.231 4.320 0.001 0.000 0.216 138 A C 2.361 179.847 177.584 -0.162 0.000 1.186 138 A CA 2.503 54.352 52.037 -0.313 0.000 0.620 138 A CB -1.247 17.402 19.000 -0.585 0.000 0.822 138 A HN 1.609 nan 8.150 nan 0.000 0.443 139 S N -0.971 114.673 115.700 -0.093 0.000 2.423 139 S HA -0.228 4.242 4.470 0.001 0.000 0.231 139 S C 1.893 176.510 174.600 0.028 0.000 1.014 139 S CA 1.256 59.434 58.200 -0.036 0.000 0.965 139 S CB -0.841 62.347 63.200 -0.020 0.000 0.785 139 S HN 0.783 nan 8.310 nan 0.000 0.495 140 H N 1.224 120.290 119.070 -0.007 0.000 2.333 140 H HA 0.022 4.579 4.556 0.001 0.000 0.302 140 H C 2.167 177.515 175.328 0.033 0.000 1.075 140 H CA 1.547 57.613 56.048 0.030 0.000 1.348 140 H CB -0.320 29.473 29.762 0.052 0.000 1.393 140 H HN 0.426 nan 8.280 nan 0.000 0.509 141 L N 1.049 122.193 121.223 -0.131 0.000 1.989 141 L HA -0.158 4.183 4.340 0.001 0.000 0.211 141 L C 3.013 179.708 176.870 -0.291 0.000 1.071 141 L CA 2.044 56.735 54.840 -0.247 0.000 0.749 141 L CB -1.511 40.328 42.059 -0.366 0.000 0.890 141 L HN 0.422 nan 8.230 nan 0.000 0.431 142 c N 0.083 118.557 118.600 -0.211 0.000 2.446 142 c HA 0.001 4.572 4.570 0.001 0.000 0.277 142 c C 2.841 176.903 174.090 -0.048 0.000 1.275 142 c CA 0.732 56.982 56.329 -0.131 0.000 1.727 142 c CB -1.725 40.760 42.510 -0.043 0.000 2.010 142 c HN 0.742 nan 8.230 nan 0.000 0.486 143 G N -0.060 108.705 108.800 -0.058 0.000 2.422 143 G HA2 -0.039 3.922 3.960 0.001 0.000 0.218 143 G HA3 -0.039 3.922 3.960 0.001 0.000 0.218 143 G C 1.059 175.931 174.900 -0.047 0.000 1.146 143 G CA 1.397 46.483 45.100 -0.024 0.000 0.769 143 G HN 0.572 nan 8.290 nan 0.000 0.547 147 V N -1.451 118.495 119.914 0.054 0.000 2.515 147 V HA -0.047 4.073 4.120 0.001 0.000 0.250 147 V C 2.144 178.270 176.094 0.054 0.000 1.058 147 V CA 1.901 64.227 62.300 0.042 0.000 1.064 147 V CB -0.817 31.025 31.823 0.032 0.000 0.675 147 V HN 0.500 nan 8.190 nan 0.000 0.461 148 E N 1.509 121.743 120.200 0.056 0.000 2.072 148 E HA -0.101 4.250 4.350 0.001 0.000 0.191 148 E C 2.436 179.093 176.600 0.096 0.000 0.985 148 E CA 1.693 58.129 56.400 0.059 0.000 0.801 148 E CB -0.566 29.155 29.700 0.034 0.000 0.750 148 E HN 0.715 nan 8.360 nan 0.000 0.452 149 A N 1.019 123.926 122.820 0.145 0.000 1.969 149 A HA -0.090 4.231 4.320 0.001 0.000 0.218 149 A C 2.254 179.952 177.584 0.189 0.000 1.169 149 A CA 0.924 53.090 52.037 0.215 0.000 0.635 149 A CB -0.463 18.720 19.000 0.305 0.000 0.810 149 A HN 0.162 nan 8.150 nan 0.000 0.445 150 L N -1.411 119.883 121.223 0.118 0.000 2.509 150 L HA 0.193 4.533 4.340 0.001 0.000 0.222 150 L C 1.565 178.478 176.870 0.073 0.000 1.123 150 L CA 0.466 55.364 54.840 0.097 0.000 0.856 150 L CB -0.304 41.787 42.059 0.053 0.000 0.985 150 L HN 0.552 nan 8.230 nan 0.000 0.456 151 G N 1.529 110.369 108.800 0.067 0.000 2.246 151 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 151 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 151 G C 0.051 174.974 174.900 0.037 0.000 1.055 151 G CA 0.361 45.491 45.100 0.050 0.000 0.851 151 G HN 0.285 nan 8.290 nan 0.000 0.500 152 V N -3.066 116.870 119.914 0.036 0.000 2.960 152 V HA 0.903 5.024 4.120 0.001 0.000 0.315 152 V C -0.205 175.906 176.094 0.029 0.000 1.087 152 V CA -1.590 60.727 62.300 0.028 0.000 0.982 152 V CB 2.318 34.157 31.823 0.027 0.000 1.039 152 V HN 0.356 nan 8.190 nan 0.000 0.437 153 N N 2.096 120.810 118.700 0.024 0.000 2.443 153 N HA 0.672 5.412 4.740 0.001 0.000 0.269 153 N C -1.202 174.323 175.510 0.026 0.000 0.985 153 N CA -0.453 52.612 53.050 0.025 0.000 0.921 153 N CB 1.075 39.575 38.487 0.022 0.000 1.195 153 N HN 0.877 nan 8.380 nan 0.000 0.492 154 L N 2.233 123.474 121.223 0.030 0.000 2.342 154 L HA 0.509 4.849 4.340 0.001 0.000 0.271 154 L C -0.236 176.654 176.870 0.034 0.000 1.008 154 L CA -1.548 53.312 54.840 0.033 0.000 0.818 154 L CB 1.577 43.659 42.059 0.038 0.000 1.296 154 L HN 0.412 nan 8.230 nan 0.000 0.427 155 L N 2.199 123.442 121.223 0.033 0.000 2.667 155 L HA 0.039 4.380 4.340 0.001 0.000 0.278 155 L C -0.264 176.630 176.870 0.039 0.000 1.217 155 L CA 1.263 56.123 54.840 0.032 0.000 0.935 155 L CB -0.036 42.043 42.059 0.034 0.000 1.193 155 L HN 0.595 nan 8.230 nan 0.000 0.493 156 T N 7.336 121.913 114.554 0.037 0.000 2.809 156 T HA 0.561 4.912 4.350 0.001 0.000 0.284 156 T C -0.126 174.598 174.700 0.040 0.000 0.992 156 T CA -0.177 61.954 62.100 0.052 0.000 0.957 156 T CB 0.615 69.519 68.868 0.061 0.000 0.942 156 T HN 0.456 nan 8.240 nan 0.000 0.439 157 I N 6.427 127.034 120.570 0.061 0.000 2.354 157 I HA 0.337 4.508 4.170 0.001 0.000 0.286 157 I C -2.206 173.924 176.117 0.021 0.000 1.007 157 I CA -2.473 58.828 61.300 0.001 0.000 1.167 157 I CB 1.901 39.910 38.000 0.014 0.000 1.320 157 I HN 0.303 nan 8.210 nan 0.000 0.458 158 P HA 0.307 nan 4.420 nan 0.000 0.290 158 P C -1.522 175.691 177.300 -0.146 0.000 1.276 158 P CA -0.174 62.931 63.100 0.009 0.000 0.808 158 P CB 0.947 32.648 31.700 0.002 0.000 0.966 159 Y N 0.301 120.634 120.300 0.055 0.000 2.630 159 Y HA 0.371 4.921 4.550 0.001 0.000 0.337 159 Y C 1.852 177.807 175.900 0.091 0.000 1.051 159 Y CA -0.770 57.365 58.100 0.059 0.000 1.121 159 Y CB 1.734 40.225 38.460 0.052 0.000 1.299 159 Y HN 0.181 nan 8.280 nan 0.000 0.498 160 K N 0.627 121.186 120.400 0.264 0.000 2.525 160 K HA 0.248 4.569 4.320 0.001 0.000 0.192 160 K C 0.143 176.935 176.600 0.319 0.000 1.029 160 K CA 0.554 56.969 56.287 0.212 0.000 1.029 160 K CB 0.069 32.650 32.500 0.135 0.000 0.814 160 K HN 0.805 nan 8.250 nan 0.000 0.503 161 G N -0.678 108.305 108.800 0.306 0.000 2.356 161 G HA2 -0.009 3.952 3.960 0.001 0.000 0.294 161 G HA3 -0.009 3.952 3.960 0.001 0.000 0.294 161 G C 0.166 175.108 174.900 0.070 0.000 1.423 161 G CA -0.464 44.780 45.100 0.240 0.000 0.806 161 G HN -0.048 nan 8.290 nan 0.000 0.527 162 T N -1.822 112.705 114.554 -0.045 0.000 3.148 162 T HA 0.384 4.735 4.350 0.001 0.000 0.253 162 T C 2.210 176.844 174.700 -0.110 0.000 1.134 162 T CA 1.652 63.689 62.100 -0.105 0.000 1.051 162 T CB 0.327 69.124 68.868 -0.118 0.000 0.959 162 T HN 1.213 nan 8.240 nan 0.000 0.525 163 A N 3.436 126.224 122.820 -0.054 0.000 1.841 163 A HA 0.101 4.422 4.320 0.001 0.000 0.214 163 A C 0.575 178.112 177.584 -0.078 0.000 1.195 163 A CA 1.010 53.019 52.037 -0.047 0.000 0.611 163 A CB -1.494 17.507 19.000 0.001 0.000 0.835 163 A HN 0.503 nan 8.150 nan 0.000 0.443 164 P HA -0.027 nan 4.420 nan 0.000 0.217 164 P C 0.998 178.066 177.300 -0.388 0.000 1.150 164 P CA 1.519 64.577 63.100 -0.070 0.000 0.832 164 P CB -0.401 31.375 31.700 0.127 0.000 0.787 168 D N 1.211 121.555 120.400 -0.094 0.000 2.183 168 D HA -0.003 4.638 4.640 0.001 0.000 0.203 168 D C 1.777 178.053 176.300 -0.039 0.000 0.969 168 D CA 0.585 54.568 54.000 -0.029 0.000 0.842 168 D CB 0.126 40.950 40.800 0.039 0.000 0.957 168 D HN 0.123 nan 8.370 nan 0.000 0.484 169 L N 0.323 121.492 121.223 -0.090 0.000 2.017 169 L HA -0.080 4.261 4.340 0.001 0.000 0.208 169 L C 2.116 178.958 176.870 -0.047 0.000 1.073 169 L CA 1.298 56.093 54.840 -0.074 0.000 0.745 169 L CB -0.350 41.648 42.059 -0.103 0.000 0.894 169 L HN 0.025 nan 8.230 nan 0.000 0.432 170 L N -0.860 120.335 121.223 -0.047 0.000 2.083 170 L HA -0.135 4.205 4.340 0.001 0.000 0.209 170 L C 2.248 179.110 176.870 -0.012 0.000 1.083 170 L CA 1.215 56.038 54.840 -0.029 0.000 0.752 170 L CB -1.100 40.940 42.059 -0.031 0.000 0.899 170 L HN 0.461 nan 8.230 nan 0.000 0.433 171 G N -1.178 107.617 108.800 -0.008 0.000 2.848 171 G HA2 -0.079 3.882 3.960 0.001 0.000 0.208 171 G HA3 -0.079 3.882 3.960 0.001 0.000 0.208 171 G C 0.831 175.741 174.900 0.017 0.000 1.152 171 G CA -0.079 45.025 45.100 0.007 0.000 0.789 171 G HN 0.381 nan 8.290 nan 0.000 0.531 172 K N -1.080 119.328 120.400 0.013 0.000 3.209 172 K HA -0.190 4.131 4.320 0.001 0.000 0.289 172 K C 1.242 177.865 176.600 0.038 0.000 1.191 172 K CA 0.831 57.134 56.287 0.027 0.000 0.851 172 K CB -0.819 31.704 32.500 0.038 0.000 1.242 172 K HN 0.290 nan 8.250 nan 0.000 0.480 173 Q N -0.265 119.558 119.800 0.037 0.000 2.398 173 Q HA 0.142 4.483 4.340 0.001 0.000 0.204 173 Q C 0.839 176.879 176.000 0.067 0.000 0.932 173 Q CA 0.678 56.514 55.803 0.057 0.000 0.916 173 Q CB 0.825 29.605 28.738 0.070 0.000 1.024 173 Q HN 0.304 nan 8.270 nan 0.000 0.504 174 V N 0.189 120.131 119.914 0.046 0.000 3.078 174 V HA 0.230 4.351 4.120 0.001 0.000 0.311 174 V C -0.548 175.527 176.094 -0.031 0.000 1.138 174 V CA -0.511 61.812 62.300 0.038 0.000 1.007 174 V CB 2.380 34.252 31.823 0.082 0.000 1.045 174 V HN -0.073 nan 8.190 nan 0.000 0.432 175 D N 2.040 122.393 120.400 -0.079 0.000 2.431 175 D HA 0.223 4.864 4.640 0.001 0.000 0.235 175 D C 0.039 176.069 176.300 -0.450 0.000 0.980 175 D CA 0.824 54.672 54.000 -0.252 0.000 0.912 175 D CB 0.999 41.673 40.800 -0.209 0.000 1.056 175 D HN 0.273 nan 8.370 nan 0.000 0.494 179 D N 2.438 122.814 120.400 -0.041 0.000 2.599 179 D HA 0.440 5.080 4.640 0.001 0.000 0.252 179 D C -0.982 175.284 176.300 -0.057 0.000 1.232 179 D CA -0.206 53.756 54.000 -0.064 0.000 0.819 179 D CB 1.785 42.543 40.800 -0.070 0.000 1.401 179 D HN 0.735 nan 8.370 nan 0.000 0.429 180 Q N -0.313 119.446 119.800 -0.068 0.000 2.299 180 Q HA 0.296 4.637 4.340 0.001 0.000 0.246 180 Q C 1.053 177.028 176.000 -0.042 0.000 0.935 180 Q CA 0.002 55.775 55.803 -0.050 0.000 0.887 180 Q CB 1.125 29.835 28.738 -0.047 0.000 1.223 180 Q HN 0.617 nan 8.270 nan 0.000 0.439 181 T N -3.098 111.436 114.554 -0.033 0.000 2.929 181 T HA -0.173 4.178 4.350 0.001 0.000 0.271 181 T C 1.659 176.331 174.700 -0.046 0.000 1.085 181 T CA 1.565 63.643 62.100 -0.036 0.000 1.125 181 T CB -0.528 68.322 68.868 -0.030 0.000 0.874 181 T HN 0.805 nan 8.240 nan 0.000 0.494 182 T N -0.652 113.872 114.554 -0.051 0.000 3.007 182 T HA 0.002 4.352 4.350 0.001 0.000 0.270 182 T C 1.735 176.406 174.700 -0.048 0.000 1.107 182 T CA 1.218 63.283 62.100 -0.059 0.000 1.118 182 T CB -0.403 68.424 68.868 -0.069 0.000 0.889 182 T HN 0.447 nan 8.240 nan 0.000 0.506 183 N N 0.722 119.394 118.700 -0.047 0.000 2.332 183 N HA 0.047 4.788 4.740 0.001 0.000 0.190 183 N C 1.749 177.229 175.510 -0.049 0.000 1.117 183 N CA 1.015 54.037 53.050 -0.047 0.000 0.883 183 N CB 0.366 38.820 38.487 -0.054 0.000 1.089 183 N HN 0.563 nan 8.380 nan 0.000 0.480 184 T N -4.603 109.921 114.554 -0.049 0.000 3.015 184 T HA 0.117 4.468 4.350 0.001 0.000 0.250 184 T C 1.625 176.297 174.700 -0.047 0.000 1.057 184 T CA 0.599 62.670 62.100 -0.049 0.000 1.066 184 T CB -0.419 68.420 68.868 -0.048 0.000 0.959 184 T HN -0.144 nan 8.240 nan 0.000 0.488 185 T N 2.925 117.452 114.554 -0.045 0.000 2.720 185 T HA -0.172 4.179 4.350 0.001 0.000 0.268 185 T C 1.996 176.671 174.700 -0.042 0.000 1.037 185 T CA 1.997 64.071 62.100 -0.043 0.000 1.144 185 T CB -0.399 68.443 68.868 -0.043 0.000 0.864 185 T HN 0.471 nan 8.240 nan 0.000 0.444 186 Q N 0.903 120.678 119.800 -0.041 0.000 2.061 186 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 186 Q C 2.585 178.563 176.000 -0.038 0.000 0.984 186 Q CA 1.232 57.013 55.803 -0.037 0.000 0.846 186 Q CB -0.231 28.486 28.738 -0.034 0.000 0.902 186 Q HN 0.396 nan 8.270 nan 0.000 0.421 187 Q N -0.165 119.610 119.800 -0.041 0.000 2.245 187 Q HA 0.043 4.384 4.340 0.001 0.000 0.201 187 Q C 2.140 178.111 176.000 -0.048 0.000 0.955 187 Q CA 0.869 56.646 55.803 -0.043 0.000 0.870 187 Q CB 0.039 28.749 28.738 -0.046 0.000 0.945 187 Q HN 0.468 nan 8.270 nan 0.000 0.461 188 I N 1.035 121.574 120.570 -0.053 0.000 2.193 188 I HA -0.236 3.935 4.170 0.001 0.000 0.240 188 I C 2.393 178.476 176.117 -0.056 0.000 1.084 188 I CA 1.726 62.989 61.300 -0.062 0.000 1.365 188 I CB -0.590 37.371 38.000 -0.064 0.000 1.064 188 I HN 0.239 nan 8.210 nan 0.000 0.410 189 T N -1.478 113.048 114.554 -0.047 0.000 2.788 189 T HA -0.174 4.177 4.350 0.001 0.000 0.268 189 T C 1.922 176.600 174.700 -0.037 0.000 1.044 189 T CA 1.482 63.557 62.100 -0.041 0.000 1.139 189 T CB -0.745 68.101 68.868 -0.036 0.000 0.867 189 T HN 0.442 nan 8.240 nan 0.000 0.454 190 S N 0.954 116.632 115.700 -0.036 0.000 2.489 190 S HA 0.335 4.806 4.470 0.001 0.000 0.228 190 S C 1.984 176.564 174.600 -0.033 0.000 0.995 190 S CA 0.596 58.777 58.200 -0.031 0.000 0.934 190 S CB -0.884 62.300 63.200 -0.028 0.000 0.771 190 S HN 1.431 nan 8.310 nan 0.000 0.522 191 G N 1.306 110.081 108.800 -0.042 0.000 2.136 191 G HA2 -0.222 3.739 3.960 0.001 0.000 0.242 191 G HA3 -0.222 3.739 3.960 0.001 0.000 0.242 191 G C 0.794 175.670 174.900 -0.039 0.000 0.989 191 G CA 0.361 45.434 45.100 -0.045 0.000 0.682 191 G HN 0.413 nan 8.290 nan 0.000 0.522 192 K N -0.456 119.923 120.400 -0.036 0.000 2.296 192 K HA 0.230 4.551 4.320 0.001 0.000 0.200 192 K C 1.404 177.984 176.600 -0.033 0.000 1.048 192 K CA 1.443 57.712 56.287 -0.030 0.000 0.966 192 K CB 0.173 32.656 32.500 -0.028 0.000 0.754 192 K HN 1.118 nan 8.250 nan 0.000 0.466 193 V N -1.815 118.071 119.914 -0.046 0.000 2.914 193 V HA 0.467 4.587 4.120 0.001 0.000 0.314 193 V C -0.545 175.500 176.094 -0.081 0.000 1.084 193 V CA -1.302 60.967 62.300 -0.051 0.000 0.963 193 V CB 2.333 34.123 31.823 -0.056 0.000 1.025 193 V HN -0.131 nan 8.190 nan 0.000 0.432 194 K N 1.874 122.219 120.400 -0.092 0.000 2.174 194 K HA 0.800 5.121 4.320 0.001 0.000 0.275 194 K C -0.274 176.107 176.600 -0.364 0.000 1.015 194 K CA -0.102 56.042 56.287 -0.239 0.000 0.933 194 K CB 1.856 34.215 32.500 -0.235 0.000 1.025 194 K HN 1.103 nan 8.250 nan 0.000 0.463 195 A N 2.436 124.961 122.820 -0.491 0.000 2.365 195 A HA 0.534 4.855 4.320 0.001 0.000 0.318 195 A C -0.888 176.362 177.584 -0.556 0.000 1.091 195 A CA -0.559 51.252 52.037 -0.376 0.000 0.763 195 A CB 0.488 19.384 19.000 -0.173 0.000 1.248 195 A HN 0.825 nan 8.150 nan 0.000 0.442 196 Y N 0.636 120.921 120.300 -0.024 0.000 2.652 196 Y HA 0.600 5.151 4.550 0.001 0.000 0.275 196 Y C 0.979 176.859 175.900 -0.034 0.000 1.133 196 Y CA 0.664 58.750 58.100 -0.022 0.000 1.246 196 Y CB 0.689 39.137 38.460 -0.020 0.000 1.334 196 Y HN 0.959 nan 8.280 nan 0.000 0.493 197 A N -0.028 122.850 122.820 0.096 0.000 2.601 197 A HA 0.679 5.000 4.320 0.001 0.000 0.291 197 A C -1.586 176.005 177.584 0.011 0.000 1.075 197 A CA -0.337 51.717 52.037 0.028 0.000 0.671 197 A CB 0.637 19.622 19.000 -0.025 0.000 1.277 197 A HN 0.173 nan 8.150 nan 0.000 0.417 198 V N -1.887 118.035 119.914 0.014 0.000 2.919 198 V HA 0.869 4.990 4.120 0.001 0.000 0.316 198 V C 0.537 176.668 176.094 0.062 0.000 1.077 198 V CA 0.207 62.525 62.300 0.031 0.000 0.977 198 V CB 1.430 33.270 31.823 0.030 0.000 1.039 198 V HN 1.532 nan 8.190 nan 0.000 0.441 199 T N -1.708 112.906 114.554 0.099 0.000 3.176 199 T HA 0.278 4.628 4.350 0.001 0.000 0.263 199 T C 0.645 175.435 174.700 0.149 0.000 1.021 199 T CA 0.357 62.564 62.100 0.179 0.000 0.905 199 T CB -0.709 68.290 68.868 0.219 0.000 1.057 199 T HN 1.105 nan 8.240 nan 0.000 0.558 200 S N 0.831 116.594 115.700 0.105 0.000 2.645 200 S HA 0.524 4.995 4.470 0.001 0.000 0.266 200 S C 1.304 175.960 174.600 0.093 0.000 1.258 200 S CA -1.023 57.233 58.200 0.093 0.000 0.990 200 S CB 0.738 63.979 63.200 0.068 0.000 0.967 200 S HN 0.228 nan 8.310 nan 0.000 0.556 201 L N -0.239 121.033 121.223 0.082 0.000 2.072 201 L HA 0.084 4.425 4.340 0.001 0.000 0.205 201 L C 1.030 177.936 176.870 0.060 0.000 1.079 201 L CA 1.178 56.062 54.840 0.073 0.000 0.752 201 L CB -0.508 41.589 42.059 0.063 0.000 0.906 201 L HN 0.603 nan 8.230 nan 0.000 0.436 202 K N -0.342 120.088 120.400 0.051 0.000 2.306 202 K HA 0.444 4.765 4.320 0.001 0.000 0.236 202 K C -0.366 176.256 176.600 0.037 0.000 1.013 202 K CA -0.967 55.344 56.287 0.040 0.000 0.857 202 K CB 1.644 34.163 32.500 0.032 0.000 1.214 202 K HN -0.070 nan 8.250 nan 0.000 0.449 203 R N 0.524 121.042 120.500 0.029 0.000 2.734 203 R HA 0.061 4.402 4.340 0.001 0.000 0.266 203 R C -0.265 176.046 176.300 0.019 0.000 1.044 203 R CA -0.237 55.877 56.100 0.023 0.000 1.128 203 R CB 0.254 30.564 30.300 0.017 0.000 1.010 203 R HN 0.230 nan 8.270 nan 0.000 0.461 204 V N 5.447 125.370 119.914 0.015 0.000 2.439 204 V HA 0.035 4.156 4.120 0.001 0.000 0.271 204 V C -1.415 174.680 176.094 0.001 0.000 1.040 204 V CA -1.102 61.203 62.300 0.008 0.000 1.002 204 V CB 1.146 32.972 31.823 0.005 0.000 1.000 204 V HN 0.698 nan 8.190 nan 0.000 0.477 205 P HA -0.112 nan 4.420 nan 0.000 0.219 205 P C 1.554 178.848 177.300 -0.010 0.000 1.146 205 P CA 1.304 64.402 63.100 -0.004 0.000 0.808 205 P CB 0.011 31.709 31.700 -0.004 0.000 0.779 206 T N -3.769 110.776 114.554 -0.015 0.000 3.088 206 T HA 0.083 4.434 4.350 0.001 0.000 0.259 206 T C 0.820 175.507 174.700 -0.022 0.000 1.122 206 T CA 0.524 62.612 62.100 -0.020 0.000 1.095 206 T CB -0.548 68.304 68.868 -0.026 0.000 0.930 206 T HN 0.046 nan 8.240 nan 0.000 0.508 207 L N 1.711 122.923 121.223 -0.018 0.000 2.678 207 L HA 0.337 4.677 4.340 0.001 0.000 0.250 207 L C -1.815 175.045 176.870 -0.016 0.000 1.455 207 L CA -1.704 53.123 54.840 -0.021 0.000 0.823 207 L CB 1.524 43.568 42.059 -0.024 0.000 1.107 207 L HN -0.075 nan 8.230 nan 0.000 0.514 208 P HA -0.099 nan 4.420 nan 0.000 0.226 208 P C 0.401 177.696 177.300 -0.008 0.000 1.153 208 P CA 1.001 64.096 63.100 -0.008 0.000 0.777 208 P CB 0.446 32.141 31.700 -0.009 0.000 0.794 209 D N -0.446 119.945 120.400 -0.014 0.000 2.349 209 D HA 0.088 4.729 4.640 0.001 0.000 0.215 209 D C 0.800 177.092 176.300 -0.013 0.000 1.016 209 D CA 0.291 54.283 54.000 -0.014 0.000 0.870 209 D CB -0.021 40.766 40.800 -0.022 0.000 0.917 209 D HN 0.259 nan 8.370 nan 0.000 0.524 210 L N 3.270 124.486 121.223 -0.013 0.000 2.281 210 L HA 0.268 4.609 4.340 0.001 0.000 0.285 210 L C -2.058 174.818 176.870 0.010 0.000 1.074 210 L CA -1.720 53.116 54.840 -0.006 0.000 0.817 210 L CB 0.950 43.001 42.059 -0.014 0.000 1.168 210 L HN -0.242 nan 8.230 nan 0.000 0.434 211 P HA 0.088 nan 4.420 nan 0.000 0.274 211 P C -0.094 177.226 177.300 0.034 0.000 1.231 211 P CA -0.373 62.745 63.100 0.030 0.000 0.790 211 P CB 0.758 32.481 31.700 0.040 0.000 0.951 215 E N 1.006 121.252 120.200 0.075 0.000 2.347 215 E HA 0.007 4.357 4.350 0.001 0.000 0.196 215 E C 0.799 177.423 176.600 0.040 0.000 1.008 215 E CA 1.245 57.673 56.400 0.048 0.000 0.852 215 E CB -0.008 29.717 29.700 0.041 0.000 0.783 215 E HN -0.039 nan 8.360 nan 0.000 0.505 216 S N -0.190 115.553 115.700 0.071 0.000 2.593 216 S HA 0.226 4.696 4.470 0.001 0.000 0.217 216 S C 1.258 175.827 174.600 -0.051 0.000 0.966 216 S CA 0.421 58.664 58.200 0.073 0.000 0.914 216 S CB 0.633 63.939 63.200 0.177 0.000 0.776 216 S HN 0.671 nan 8.310 nan 0.000 0.523 217 G N 0.603 109.352 108.800 -0.085 0.000 2.184 217 G HA2 -0.223 3.738 3.960 0.001 0.000 0.206 217 G HA3 -0.223 3.738 3.960 0.001 0.000 0.206 217 G C -0.228 174.471 174.900 -0.334 0.000 0.995 217 G CA -0.623 44.331 45.100 -0.242 0.000 0.651 217 G HN 0.508 nan 8.290 nan 0.000 0.511 218 Y N 2.494 122.806 120.300 0.020 0.000 2.751 218 Y HA 0.414 4.965 4.550 0.002 0.000 0.333 218 Y C 1.085 177.065 175.900 0.132 0.000 1.122 218 Y CA -0.494 57.649 58.100 0.072 0.000 1.367 218 Y CB 0.406 38.872 38.460 0.010 0.000 1.242 218 Y HN 0.325 nan 8.280 nan 0.000 0.505 219 K N 0.631 121.135 120.400 0.174 0.000 2.412 219 K HA 0.370 4.690 4.320 0.001 0.000 0.281 219 K C 1.026 177.725 176.600 0.166 0.000 1.027 219 K CA 0.568 56.938 56.287 0.138 0.000 0.989 219 K CB 0.497 33.040 32.500 0.073 0.000 0.935 219 K HN 0.805 nan 8.250 nan 0.000 0.475 220 G N 3.149 112.038 108.800 0.149 0.000 2.155 220 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 220 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 220 G C -0.237 174.756 174.900 0.155 0.000 0.983 220 G CA 0.172 45.344 45.100 0.121 0.000 0.676 220 G HN 0.741 nan 8.290 nan 0.000 0.528 221 F N 2.275 122.284 119.950 0.098 0.000 2.652 221 F HA 0.493 5.020 4.527 0.001 0.000 0.352 221 F C 0.512 176.359 175.800 0.079 0.000 1.259 221 F CA -0.151 57.901 58.000 0.087 0.000 1.249 221 F CB 0.118 39.173 39.000 0.092 0.000 1.628 221 F HN 0.220 nan 8.300 nan 0.000 0.654 222 E N 2.993 123.283 120.200 0.151 0.000 2.241 222 E HA 0.523 4.874 4.350 0.001 0.000 0.263 222 E C -1.311 175.377 176.600 0.146 0.000 0.882 222 E CA -0.822 55.679 56.400 0.167 0.000 0.769 222 E CB 2.607 32.389 29.700 0.137 0.000 1.185 222 E HN 0.138 nan 8.360 nan 0.000 0.415 223 V N 1.783 121.788 119.914 0.152 0.000 2.567 223 V HA 0.644 4.765 4.120 0.001 0.000 0.298 223 V C -0.037 176.136 176.094 0.133 0.000 1.047 223 V CA -0.895 61.487 62.300 0.137 0.000 0.880 223 V CB 1.978 33.809 31.823 0.014 0.000 1.009 223 V HN 0.764 nan 8.190 nan 0.000 0.429 224 G N 4.872 113.786 108.800 0.190 0.000 2.574 224 G HA2 0.634 4.595 3.960 0.001 0.000 0.306 224 G HA3 0.634 4.595 3.960 0.001 0.000 0.306 224 G C -0.609 174.396 174.900 0.174 0.000 1.334 224 G CA -0.490 44.718 45.100 0.180 0.000 0.954 224 G HN 0.495 nan 8.290 nan 0.000 0.500 225 I N 4.671 125.281 120.570 0.067 0.000 2.243 225 I HA 0.142 4.313 4.170 0.001 0.000 0.297 225 I C 0.720 176.909 176.117 0.120 0.000 1.161 225 I CA -1.304 59.951 61.300 -0.076 0.000 1.298 225 I CB -0.514 37.367 38.000 -0.198 0.000 1.475 225 I HN 0.534 nan 8.210 nan 0.000 0.561 226 W N 5.578 126.991 121.300 0.187 0.000 2.137 226 W HA 0.306 4.967 4.660 0.001 0.000 0.344 226 W C -0.996 175.678 176.519 0.258 0.000 1.286 226 W CA -0.385 57.098 57.345 0.229 0.000 1.240 226 W CB -0.168 29.393 29.460 0.168 0.000 1.141 226 W HN 0.418 nan 8.180 nan 0.000 0.579 227 H N 0.412 119.718 119.070 0.393 0.000 2.538 227 H HA 0.586 5.143 4.556 0.001 0.000 0.353 227 H C 0.495 175.988 175.328 0.275 0.000 1.109 227 H CA -0.074 56.147 56.048 0.289 0.000 1.192 227 H CB 1.768 31.650 29.762 0.199 0.000 1.555 227 H HN 0.648 nan 8.280 nan 0.000 0.518 231 A N 2.250 125.287 122.820 0.362 0.000 2.322 231 A HA 0.960 5.281 4.320 0.001 0.000 0.327 231 A C -2.629 175.188 177.584 0.389 0.000 1.134 231 A CA -1.606 50.602 52.037 0.285 0.000 0.831 231 A CB 1.172 20.246 19.000 0.123 0.000 1.288 231 A HN 0.072 nan 8.150 nan 0.000 0.472 232 P HA 0.093 nan 4.420 nan 0.000 0.269 232 P C -0.534 176.797 177.300 0.051 0.000 1.215 232 P CA -0.290 62.864 63.100 0.090 0.000 0.780 232 P CB 0.383 32.098 31.700 0.025 0.000 0.898 233 K N 1.861 122.236 120.400 -0.040 0.000 2.511 233 K HA 0.096 4.417 4.320 0.001 0.000 0.280 233 K C 1.064 177.665 176.600 0.002 0.000 1.008 233 K CA 1.180 57.465 56.287 -0.003 0.000 1.050 233 K CB -0.891 31.580 32.500 -0.049 0.000 0.889 233 K HN 0.789 nan 8.250 nan 0.000 0.484 234 G N 2.525 111.336 108.800 0.018 0.000 2.175 234 G HA2 -0.239 3.722 3.960 0.001 0.000 0.244 234 G HA3 -0.239 3.722 3.960 0.001 0.000 0.244 234 G C 0.133 175.030 174.900 -0.005 0.000 0.982 234 G CA 0.278 45.381 45.100 0.005 0.000 0.641 234 G HN 0.689 nan 8.290 nan 0.000 0.527 235 T N 3.622 118.174 114.554 -0.004 0.000 2.871 235 T HA 0.405 4.755 4.350 0.001 0.000 0.296 235 T C -1.711 172.956 174.700 -0.056 0.000 0.998 235 T CA 0.165 62.240 62.100 -0.040 0.000 1.162 235 T CB 1.077 69.921 68.868 -0.041 0.000 0.947 235 T HN 0.199 nan 8.240 nan 0.000 0.536 236 P HA 0.149 nan 4.420 nan 0.000 0.267 236 P C 0.809 178.062 177.300 -0.079 0.000 1.200 236 P CA -0.438 62.620 63.100 -0.069 0.000 0.772 236 P CB 0.661 32.316 31.700 -0.076 0.000 0.855 237 K N 4.618 124.989 120.400 -0.049 0.000 2.044 237 K HA -0.166 4.155 4.320 0.001 0.000 0.210 237 K C -0.864 175.703 176.600 -0.056 0.000 1.049 237 K CA 2.367 58.629 56.287 -0.042 0.000 0.927 237 K CB -1.753 30.733 32.500 -0.023 0.000 0.713 237 K HN 0.410 nan 8.250 nan 0.000 0.443 238 P HA -0.121 nan 4.420 nan 0.000 0.218 238 P C 1.081 178.328 177.300 -0.088 0.000 1.149 238 P CA 0.891 63.962 63.100 -0.048 0.000 0.817 238 P CB 0.133 31.816 31.700 -0.029 0.000 0.785 239 V N -0.680 119.115 119.914 -0.198 0.000 2.323 239 V HA -0.161 3.960 4.120 0.001 0.000 0.244 239 V C 2.455 178.382 176.094 -0.278 0.000 1.041 239 V CA 1.475 63.510 62.300 -0.441 0.000 1.025 239 V CB -1.124 30.278 31.823 -0.702 0.000 0.656 239 V HN -0.056 nan 8.190 nan 0.000 0.451 240 V N 0.495 120.305 119.914 -0.172 0.000 2.287 240 V HA -0.304 3.817 4.120 0.001 0.000 0.248 240 V C 2.319 178.380 176.094 -0.055 0.000 1.053 240 V CA 2.372 64.617 62.300 -0.091 0.000 1.027 240 V CB -0.746 31.045 31.823 -0.054 0.000 0.646 240 V HN 0.564 nan 8.190 nan 0.000 0.447 241 D N -0.279 120.093 120.400 -0.046 0.000 2.123 241 D HA -0.185 4.456 4.640 0.001 0.000 0.196 241 D C 2.167 178.464 176.300 -0.004 0.000 0.992 241 D CA 1.426 55.412 54.000 -0.023 0.000 0.833 241 D CB -0.256 40.534 40.800 -0.017 0.000 0.954 241 D HN 0.325 nan 8.370 nan 0.000 0.455 242 K N 0.770 121.182 120.400 0.019 0.000 2.057 242 K HA -0.033 4.288 4.320 0.001 0.000 0.207 242 K C 2.124 178.766 176.600 0.071 0.000 1.049 242 K CA 0.751 57.082 56.287 0.074 0.000 0.931 242 K CB -0.523 32.096 32.500 0.197 0.000 0.714 242 K HN 0.119 nan 8.250 nan 0.000 0.440 243 L N -0.257 121.004 121.223 0.063 0.000 2.046 243 L HA -0.165 4.176 4.340 0.001 0.000 0.208 243 L C 2.218 179.082 176.870 -0.009 0.000 1.077 243 L CA 0.865 55.729 54.840 0.040 0.000 0.747 243 L CB -0.397 41.674 42.059 0.020 0.000 0.896 243 L HN -0.007 nan 8.230 nan 0.000 0.432 244 V N -0.346 119.554 119.914 -0.024 0.000 2.261 244 V HA -0.276 3.845 4.120 0.001 0.000 0.246 244 V C 2.579 178.651 176.094 -0.037 0.000 1.047 244 V CA 1.599 63.874 62.300 -0.042 0.000 1.015 244 V CB -0.538 31.259 31.823 -0.043 0.000 0.642 244 V HN 0.383 nan 8.190 nan 0.000 0.446 245 K N 0.224 120.611 120.400 -0.022 0.000 2.097 245 K HA -0.072 4.249 4.320 0.001 0.000 0.206 245 K C 2.380 178.963 176.600 -0.029 0.000 1.049 245 K CA 1.568 57.841 56.287 -0.022 0.000 0.933 245 K CB -0.614 31.879 32.500 -0.010 0.000 0.717 245 K HN 0.474 nan 8.250 nan 0.000 0.442 246 S N 1.671 117.356 115.700 -0.024 0.000 2.383 246 S HA -0.115 4.356 4.470 0.001 0.000 0.227 246 S C 1.886 176.445 174.600 -0.069 0.000 1.026 246 S CA 0.771 58.948 58.200 -0.038 0.000 0.981 246 S CB -0.228 62.958 63.200 -0.023 0.000 0.818 246 S HN 0.197 nan 8.310 nan 0.000 0.472 247 L N 1.996 123.177 121.223 -0.071 0.000 2.017 247 L HA -0.131 4.210 4.340 0.001 0.000 0.208 247 L C 2.197 178.997 176.870 -0.116 0.000 1.073 247 L CA 1.821 56.597 54.840 -0.107 0.000 0.745 247 L CB -0.835 41.166 42.059 -0.095 0.000 0.894 247 L HN 0.241 nan 8.230 nan 0.000 0.432 248 Q N -0.480 119.271 119.800 -0.081 0.000 2.096 248 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 248 Q C 2.279 178.239 176.000 -0.067 0.000 0.982 248 Q CA 1.776 57.539 55.803 -0.066 0.000 0.850 248 Q CB -0.422 28.288 28.738 -0.045 0.000 0.901 248 Q HN 0.726 nan 8.270 nan 0.000 0.422 249 A N 0.826 123.607 122.820 -0.064 0.000 1.902 249 A HA -0.121 4.200 4.320 0.001 0.000 0.217 249 A C 2.300 179.831 177.584 -0.088 0.000 1.181 249 A CA 1.653 53.655 52.037 -0.058 0.000 0.623 249 A CB -1.233 17.740 19.000 -0.046 0.000 0.818 249 A HN 0.492 nan 8.150 nan 0.000 0.443 250 G N -0.250 108.462 108.800 -0.146 0.000 2.422 250 G HA2 -0.154 3.807 3.960 0.001 0.000 0.218 250 G HA3 -0.154 3.807 3.960 0.001 0.000 0.218 250 G C 1.517 176.181 174.900 -0.393 0.000 1.146 250 G CA 1.034 45.982 45.100 -0.253 0.000 0.769 250 G HN 0.441 nan 8.290 nan 0.000 0.547 251 L N 0.416 121.445 121.223 -0.322 0.000 2.156 251 L HA 0.061 4.401 4.340 0.001 0.000 0.208 251 L C 3.143 180.047 176.870 0.057 0.000 1.095 251 L CA 0.815 55.532 54.840 -0.205 0.000 0.770 251 L CB -0.207 41.804 42.059 -0.081 0.000 0.914 251 L HN 0.307 nan 8.230 nan 0.000 0.439 252 A N -0.853 121.973 122.820 0.009 0.000 2.208 252 A HA -0.095 4.226 4.320 0.001 0.000 0.209 252 A C 0.663 178.284 177.584 0.062 0.000 1.161 252 A CA -0.042 52.021 52.037 0.043 0.000 0.782 252 A CB -0.554 18.453 19.000 0.012 0.000 0.816 252 A HN 0.368 nan 8.150 nan 0.000 0.477 253 D N -0.119 120.321 120.400 0.067 0.000 2.450 253 D HA 0.177 4.818 4.640 0.001 0.000 0.247 253 D C -1.506 174.865 176.300 0.118 0.000 1.162 253 D CA -1.269 52.778 54.000 0.079 0.000 0.879 253 D CB 1.014 41.856 40.800 0.070 0.000 1.163 253 D HN 0.006 nan 8.370 nan 0.000 0.472 254 P HA -0.189 nan 4.420 nan 0.000 0.216 254 P C 1.000 178.336 177.300 0.060 0.000 1.150 254 P CA 1.271 64.406 63.100 0.058 0.000 0.843 254 P CB 0.128 31.849 31.700 0.035 0.000 0.787 255 K N -1.405 119.038 120.400 0.072 0.000 2.057 255 K HA -0.146 4.175 4.320 0.001 0.000 0.206 255 K C 2.032 178.678 176.600 0.077 0.000 1.050 255 K CA 1.052 57.376 56.287 0.061 0.000 0.935 255 K CB -0.628 31.909 32.500 0.062 0.000 0.715 255 K HN -0.046 nan 8.250 nan 0.000 0.439 256 F N 2.244 122.190 119.950 -0.007 0.000 2.095 256 F HA -0.249 4.278 4.527 0.000 0.000 0.298 256 F C 2.396 178.189 175.800 -0.011 0.000 1.104 256 F CA 1.596 59.590 58.000 -0.009 0.000 1.232 256 F CB -0.178 38.817 39.000 -0.008 0.000 0.987 256 F HN 0.110 nan 8.300 nan 0.000 0.475 257 Q N 0.093 119.935 119.800 0.070 0.000 2.077 257 Q HA -0.282 4.058 4.340 0.001 0.000 0.206 257 Q C 2.182 178.118 176.000 -0.106 0.000 0.989 257 Q CA 2.109 57.897 55.803 -0.024 0.000 0.853 257 Q CB -0.645 28.124 28.738 0.051 0.000 0.907 257 Q HN 0.489 nan 8.270 nan 0.000 0.418 258 E N 0.851 121.010 120.200 -0.068 0.000 2.077 258 E HA -0.129 4.221 4.350 0.001 0.000 0.193 258 E C 0.924 177.457 176.600 -0.112 0.000 0.989 258 E CA 0.743 57.101 56.400 -0.070 0.000 0.800 258 E CB -0.030 29.649 29.700 -0.036 0.000 0.746 258 E HN 0.016 nan 8.360 nan 0.000 0.452 262 Q N 0.969 120.719 119.800 -0.084 0.000 2.181 262 Q HA -0.004 4.337 4.340 0.001 0.000 0.205 262 Q C 1.551 177.511 176.000 -0.067 0.000 0.980 262 Q CA 1.545 57.308 55.803 -0.067 0.000 0.862 262 Q CB 0.117 28.816 28.738 -0.066 0.000 0.905 262 Q HN 0.362 nan 8.270 nan 0.000 0.429 263 L N -1.032 120.139 121.223 -0.086 0.000 2.592 263 L HA 0.189 4.530 4.340 0.001 0.000 0.227 263 L C 1.011 177.840 176.870 -0.068 0.000 1.127 263 L CA 0.297 55.089 54.840 -0.080 0.000 0.884 263 L CB 0.101 42.101 42.059 -0.100 0.000 1.065 263 L HN 0.401 nan 8.230 nan 0.000 0.457 264 G N 0.485 109.248 108.800 -0.062 0.000 2.148 264 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 264 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 264 G C 0.317 175.194 174.900 -0.038 0.000 0.981 264 G CA 0.118 45.193 45.100 -0.042 0.000 0.670 264 G HN 0.486 nan 8.290 nan 0.000 0.528 265 A N 0.090 122.872 122.820 -0.064 0.000 2.289 265 A HA 0.665 4.986 4.320 0.001 0.000 0.298 265 A C 0.398 177.961 177.584 -0.036 0.000 1.208 265 A CA 0.206 52.210 52.037 -0.055 0.000 0.845 265 A CB 0.587 19.523 19.000 -0.107 0.000 1.125 265 A HN 0.580 nan 8.150 nan 0.000 0.517 266 E N 2.578 122.783 120.200 0.009 0.000 2.316 266 E HA 0.372 4.723 4.350 0.001 0.000 0.275 266 E C -0.973 175.656 176.600 0.048 0.000 1.029 266 E CA -0.352 56.064 56.400 0.027 0.000 0.871 266 E CB 0.750 30.478 29.700 0.047 0.000 1.022 266 E HN 0.398 nan 8.360 nan 0.000 0.418 267 V N 6.625 126.572 119.914 0.055 0.000 2.432 267 V HA 0.098 4.219 4.120 0.001 0.000 0.275 267 V C 0.615 176.764 176.094 0.091 0.000 1.043 267 V CA -0.327 62.040 62.300 0.112 0.000 0.925 267 V CB 1.093 33.010 31.823 0.157 0.000 0.985 267 V HN 0.683 nan 8.190 nan 0.000 0.466 268 L N 5.065 126.344 121.223 0.094 0.000 2.990 268 L HA 0.122 4.463 4.340 0.001 0.000 0.231 268 L C 1.973 178.861 176.870 0.030 0.000 1.341 268 L CA -0.096 54.778 54.840 0.056 0.000 1.208 268 L CB -0.321 41.773 42.059 0.059 0.000 1.571 268 L HN 0.932 nan 8.230 nan 0.000 0.453 269 T N -3.445 111.129 114.554 0.034 0.000 2.737 269 T HA -0.254 4.097 4.350 0.001 0.000 0.269 269 T C 1.616 176.312 174.700 -0.005 0.000 1.040 269 T CA 1.907 64.014 62.100 0.013 0.000 1.142 269 T CB -0.196 68.684 68.868 0.021 0.000 0.861 269 T HN 0.360 nan 8.240 nan 0.000 0.456 270 N N 1.614 120.313 118.700 -0.003 0.000 2.396 270 N HA -0.057 4.684 4.740 0.001 0.000 0.180 270 N C 1.200 176.694 175.510 -0.027 0.000 1.028 270 N CA 0.765 53.807 53.050 -0.013 0.000 0.893 270 N CB -0.132 38.350 38.487 -0.009 0.000 0.967 270 N HN 0.507 nan 8.380 nan 0.000 0.440 271 E N -0.935 119.247 120.200 -0.031 0.000 2.501 271 E HA 0.345 4.696 4.350 0.001 0.000 0.200 271 E C -0.306 176.251 176.600 -0.072 0.000 1.016 271 E CA -0.129 56.239 56.400 -0.054 0.000 0.921 271 E CB 0.646 30.311 29.700 -0.057 0.000 1.034 271 E HN 0.288 nan 8.360 nan 0.000 0.468 272 A N 2.025 124.809 122.820 -0.059 0.000 3.074 272 A HA 0.299 4.619 4.320 0.001 0.000 0.251 272 A C -0.239 177.295 177.584 -0.084 0.000 1.695 272 A CA -0.359 51.633 52.037 -0.076 0.000 1.343 272 A CB -1.320 17.643 19.000 -0.060 0.000 1.078 272 A HN 0.344 nan 8.150 nan 0.000 0.644 273 N N -2.213 116.428 118.700 -0.099 0.000 2.494 273 N HA 0.524 5.264 4.740 0.001 0.000 0.270 273 N C -2.907 172.536 175.510 -0.112 0.000 1.285 273 N CA -1.717 51.279 53.050 -0.090 0.000 0.812 273 N CB 1.169 39.617 38.487 -0.066 0.000 1.557 273 N HN -0.199 nan 8.380 nan 0.000 0.487 274 P HA -0.113 nan 4.420 nan 0.000 0.216 274 P C 0.446 177.697 177.300 -0.081 0.000 1.150 274 P CA 1.378 64.421 63.100 -0.095 0.000 0.837 274 P CB 0.233 31.903 31.700 -0.051 0.000 0.786 275 E N -0.389 119.773 120.200 -0.064 0.000 2.077 275 E HA -0.124 4.227 4.350 0.001 0.000 0.193 275 E C 2.134 178.688 176.600 -0.077 0.000 0.989 275 E CA 1.524 57.891 56.400 -0.055 0.000 0.800 275 E CB -1.172 28.502 29.700 -0.044 0.000 0.746 275 E HN 0.139 nan 8.360 nan 0.000 0.452 276 A N 0.586 123.348 122.820 -0.096 0.000 1.898 276 A HA -0.123 4.197 4.320 0.001 0.000 0.216 276 A C 2.125 179.607 177.584 -0.171 0.000 1.181 276 A CA 1.145 53.110 52.037 -0.119 0.000 0.620 276 A CB -0.608 18.325 19.000 -0.111 0.000 0.819 276 A HN 0.261 nan 8.150 nan 0.000 0.442 277 L N -0.397 120.705 121.223 -0.200 0.000 2.017 277 L HA -0.176 4.165 4.340 0.001 0.000 0.208 277 L C 2.467 179.233 176.870 -0.173 0.000 1.073 277 L CA 2.731 57.403 54.840 -0.280 0.000 0.745 277 L CB -0.911 40.901 42.059 -0.411 0.000 0.894 277 L HN 0.474 nan 8.230 nan 0.000 0.432 278 Q N -0.357 119.396 119.800 -0.077 0.000 2.096 278 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 278 Q C 2.139 178.138 176.000 -0.001 0.000 0.982 278 Q CA 2.167 57.989 55.803 0.033 0.000 0.850 278 Q CB -0.451 28.317 28.738 0.050 0.000 0.901 278 Q HN 0.616 nan 8.270 nan 0.000 0.422 279 A N 0.028 122.810 122.820 -0.063 0.000 1.930 279 A HA -0.184 4.137 4.320 0.001 0.000 0.217 279 A C 2.018 179.540 177.584 -0.105 0.000 1.175 279 A CA 1.821 53.812 52.037 -0.077 0.000 0.627 279 A CB -0.566 18.383 19.000 -0.084 0.000 0.815 279 A HN 0.309 nan 8.150 nan 0.000 0.443 280 K N -0.008 120.274 120.400 -0.197 0.000 2.032 280 K HA -0.088 4.233 4.320 0.001 0.000 0.209 280 K C 1.687 178.165 176.600 -0.203 0.000 1.048 280 K CA 1.971 58.048 56.287 -0.349 0.000 0.927 280 K CB -0.747 31.323 32.500 -0.716 0.000 0.712 280 K HN 0.181 nan 8.250 nan 0.000 0.441 281 V N 1.420 121.312 119.914 -0.035 0.000 2.343 281 V HA -0.240 3.881 4.120 0.001 0.000 0.247 281 V C 2.245 178.583 176.094 0.407 0.000 1.051 281 V CA 1.941 64.448 62.300 0.344 0.000 1.036 281 V CB -0.430 31.734 31.823 0.567 0.000 0.654 281 V HN 0.342 nan 8.190 nan 0.000 0.451 282 K N -0.455 120.076 120.400 0.219 0.000 2.147 282 K HA -0.208 4.113 4.320 0.001 0.000 0.205 282 K C 2.285 178.938 176.600 0.089 0.000 1.049 282 K CA 1.249 57.580 56.287 0.074 0.000 0.936 282 K CB -0.172 32.250 32.500 -0.130 0.000 0.722 282 K HN 0.400 nan 8.250 nan 0.000 0.446 283 Q N 0.737 120.567 119.800 0.050 0.000 2.137 283 Q HA -0.110 4.231 4.340 0.001 0.000 0.198 283 Q C 1.918 177.943 176.000 0.041 0.000 0.960 283 Q CA 1.291 57.102 55.803 0.013 0.000 0.847 283 Q CB 0.308 29.020 28.738 -0.043 0.000 0.915 283 Q HN 0.304 nan 8.270 nan 0.000 0.448 284 Q N -0.210 119.671 119.800 0.134 0.000 2.137 284 Q HA -0.048 4.292 4.340 0.001 0.000 0.198 284 Q C 2.311 178.474 176.000 0.271 0.000 0.960 284 Q CA 0.998 56.917 55.803 0.193 0.000 0.847 284 Q CB -0.120 28.960 28.738 0.570 0.000 0.915 284 Q HN 0.218 nan 8.270 nan 0.000 0.448 285 V N 1.869 122.022 119.914 0.398 0.000 2.252 285 V HA -0.226 3.894 4.120 0.001 0.000 0.249 285 V C -0.677 175.580 176.094 0.271 0.000 1.056 285 V CA 2.224 64.757 62.300 0.388 0.000 1.022 285 V CB -1.769 30.270 31.823 0.361 0.000 0.641 285 V HN 0.243 nan 8.190 nan 0.000 0.445 286 P HA -0.182 nan 4.420 nan 0.000 0.217 286 P C 1.748 179.074 177.300 0.043 0.000 1.150 286 P CA 1.452 64.626 63.100 0.123 0.000 0.832 286 P CB -0.041 31.716 31.700 0.095 0.000 0.787 287 Q N -0.998 118.756 119.800 -0.076 0.000 2.020 287 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 287 Q C 1.881 177.750 176.000 -0.219 0.000 0.982 287 Q CA 1.826 57.464 55.803 -0.276 0.000 0.838 287 Q CB -0.616 27.770 28.738 -0.587 0.000 0.899 287 Q HN 0.276 nan 8.270 nan 0.000 0.423 288 W N 0.068 121.441 121.300 0.122 0.000 2.467 288 W HA 0.029 4.690 4.660 0.002 0.000 0.275 288 W C 2.396 179.031 176.519 0.193 0.000 1.239 288 W CA 0.209 57.619 57.345 0.107 0.000 1.266 288 W CB -0.102 29.499 29.460 0.234 0.000 1.112 288 W HN 0.291 nan 8.180 nan 0.000 0.576 289 A N 0.678 123.723 122.820 0.375 0.000 1.908 289 A HA -0.270 4.051 4.320 0.001 0.000 0.218 289 A C 1.845 179.558 177.584 0.213 0.000 1.181 289 A CA 2.146 54.361 52.037 0.296 0.000 0.627 289 A CB -0.676 18.443 19.000 0.198 0.000 0.818 289 A HN 0.239 nan 8.150 nan 0.000 0.445 290 E N -0.205 120.072 120.200 0.127 0.000 2.072 290 E HA -0.107 4.244 4.350 0.001 0.000 0.191 290 E C 1.860 178.492 176.600 0.053 0.000 0.985 290 E CA 1.051 57.493 56.400 0.070 0.000 0.801 290 E CB -0.435 29.277 29.700 0.020 0.000 0.750 290 E HN 0.536 nan 8.360 nan 0.000 0.452 291 L N -0.628 120.610 121.223 0.025 0.000 2.012 291 L HA -0.174 4.167 4.340 0.001 0.000 0.210 291 L C 1.947 178.757 176.870 -0.100 0.000 1.073 291 L CA 1.501 56.296 54.840 -0.075 0.000 0.748 291 L CB -0.268 41.723 42.059 -0.113 0.000 0.891 291 L HN 0.131 nan 8.230 nan 0.000 0.431 292 F N -0.015 120.005 119.950 0.118 0.000 2.325 292 F HA -0.123 4.404 4.527 0.001 0.000 0.299 292 F C 2.512 178.343 175.800 0.051 0.000 1.090 292 F CA 1.111 59.156 58.000 0.075 0.000 1.392 292 F CB -0.487 38.564 39.000 0.085 0.000 1.053 292 F HN 0.010 nan 8.300 nan 0.000 0.521 293 K N 0.558 121.084 120.400 0.209 0.000 2.026 293 K HA -0.169 4.152 4.320 0.001 0.000 0.208 293 K C 1.993 178.645 176.600 0.086 0.000 1.048 293 K CA 1.357 57.719 56.287 0.125 0.000 0.929 293 K CB -0.062 32.496 32.500 0.097 0.000 0.713 293 K HN 0.171 nan 8.250 nan 0.000 0.439 294 K N -0.316 120.122 120.400 0.063 0.000 2.217 294 K HA -0.041 4.280 4.320 0.001 0.000 0.202 294 K C 1.751 178.374 176.600 0.038 0.000 1.051 294 K CA 0.944 57.254 56.287 0.038 0.000 0.952 294 K CB 0.087 32.597 32.500 0.018 0.000 0.736 294 K HN 0.107 nan 8.250 nan 0.000 0.453 295 A N 0.399 123.247 122.820 0.047 0.000 2.206 295 A HA 0.148 4.468 4.320 0.001 0.000 0.211 295 A C 1.409 179.041 177.584 0.079 0.000 1.158 295 A CA 0.856 52.924 52.037 0.052 0.000 0.761 295 A CB -0.373 18.651 19.000 0.041 0.000 0.801 295 A HN 0.398 nan 8.150 nan 0.000 0.473 296 G N -1.427 107.425 108.800 0.086 0.000 2.143 296 G HA2 -0.200 3.760 3.960 0.001 0.000 0.248 296 G HA3 -0.200 3.760 3.960 0.001 0.000 0.248 296 G C 0.125 175.075 174.900 0.084 0.000 0.991 296 G CA 0.199 45.342 45.100 0.073 0.000 0.689 296 G HN 0.797 nan 8.290 nan 0.000 0.522 297 V N 1.913 121.908 119.914 0.136 0.000 2.432 297 V HA 0.407 4.527 4.120 0.001 0.000 0.271 297 V C 0.480 176.605 176.094 0.052 0.000 1.046 297 V CA -0.519 61.850 62.300 0.114 0.000 0.945 297 V CB 1.300 33.256 31.823 0.223 0.000 0.992 297 V HN 0.372 nan 8.190 nan 0.000 0.471 298 E N 4.011 124.208 120.200 -0.005 0.000 2.250 298 E HA 0.427 4.777 4.350 0.001 0.000 0.269 298 E C -0.505 176.037 176.600 -0.097 0.000 1.018 298 E CA -0.907 55.474 56.400 -0.031 0.000 0.873 298 E CB 1.630 31.318 29.700 -0.021 0.000 1.134 298 E HN 0.496 nan 8.360 nan 0.000 0.403 299 K N 1.254 121.596 120.400 -0.096 0.000 2.355 299 K HA 0.083 4.404 4.320 0.001 0.000 0.270 299 K C 0.333 176.846 176.600 -0.145 0.000 1.003 299 K CA 0.264 56.465 56.287 -0.144 0.000 0.957 299 K CB 0.600 33.046 32.500 -0.090 0.000 0.939 299 K HN 0.368 nan 8.250 nan 0.000 0.482 300 Q N 0.000 119.674 119.800 -0.210 0.000 2.315 300 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 300 Q CA 0.000 55.706 55.803 -0.161 0.000 1.022 300 Q CB 0.000 28.592 28.738 -0.244 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481