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 2rjo_1_A DATA FIRST_RESID 38 DATA SEQUENCE LGQTTLACSF RSLTNPYYTA FNKGAQSFAK SVGLPYVPLT TEGSSEKGIA DATA SEQUENCE DIRALLQKTG GNLVLNVDPN DSADARVIVE ACSKAGAYVT TIWNKPKDLH DATA SEQUENCE PWDYNPNYVA HLSYDGVAYG EETATQLFKS XGGKGGVVAL GGIFSNVPAI DATA SEQUENCE ERKAGLDAAL KKFPGIQLLD FQVADWNSQK AFPIXQAWXT RFNSKIKGVW DATA SEQUENCE AANDDXALGA IEALRAEGLA GQIPVTGXDG TQPGLVAIKS GELVASVDWD DATA SEQUENCE PFWLGGIGLS XGLQAKEKKI DLATLPKDRR ESFCTATFVT KTNVQDVIAR DATA SEQUENCE AASPKAEWNN LYARVAGPVV YR 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 38 L HA 0.000 nan 4.340 nan 0.000 0.249 38 L C 0.000 176.872 176.870 0.003 0.000 1.165 38 L CA 0.000 54.843 54.840 0.006 0.000 0.813 38 L CB 0.000 42.064 42.059 0.009 0.000 0.961 39 G N 3.156 111.957 108.800 0.002 0.000 2.849 39 G HA2 0.487 4.448 3.960 0.002 0.000 0.174 39 G HA3 0.487 4.448 3.960 0.002 0.000 0.174 39 G C -0.565 174.335 174.900 -0.001 0.000 1.370 39 G CA -0.393 44.706 45.100 -0.001 0.000 1.040 39 G HN 0.604 nan 8.290 nan 0.000 0.582 40 Q N -0.230 119.567 119.800 -0.004 0.000 2.354 40 Q HA 0.371 4.713 4.340 0.002 0.000 0.244 40 Q C -0.282 175.717 176.000 -0.001 0.000 0.969 40 Q CA -0.025 55.774 55.803 -0.006 0.000 0.885 40 Q CB 0.659 29.390 28.738 -0.012 0.000 1.241 40 Q HN 0.299 nan 8.270 nan 0.000 0.461 41 T N 1.896 116.450 114.554 0.000 0.000 2.919 41 T HA 0.129 4.480 4.350 0.002 0.000 0.302 41 T C -0.112 174.593 174.700 0.009 0.000 1.031 41 T CA -0.071 62.035 62.100 0.010 0.000 1.127 41 T CB 0.538 69.413 68.868 0.011 0.000 0.952 41 T HN 0.425 nan 8.240 nan 0.000 0.540 42 T N 4.195 118.757 114.554 0.014 0.000 2.837 42 T HA 0.508 4.859 4.350 0.002 0.000 0.285 42 T C -0.067 174.649 174.700 0.027 0.000 0.984 42 T CA -0.596 61.510 62.100 0.009 0.000 1.049 42 T CB 0.463 69.325 68.868 -0.009 0.000 0.947 42 T HN 0.308 nan 8.240 nan 0.000 0.472 43 L N 2.635 123.888 121.223 0.050 0.000 2.307 43 L HA 0.778 5.119 4.340 0.002 0.000 0.284 43 L C 0.084 176.995 176.870 0.069 0.000 1.023 43 L CA -0.870 54.028 54.840 0.096 0.000 0.810 43 L CB 1.346 43.505 42.059 0.166 0.000 1.231 43 L HN 0.696 nan 8.230 nan 0.000 0.423 44 A N 2.430 125.270 122.820 0.033 0.000 2.435 44 A HA 0.700 5.021 4.320 0.002 0.000 0.304 44 A C -1.399 176.208 177.584 0.039 0.000 1.064 44 A CA -0.482 51.519 52.037 -0.059 0.000 0.727 44 A CB 1.969 20.918 19.000 -0.086 0.000 1.284 44 A HN 0.744 nan 8.150 nan 0.000 0.415 45 C N 1.409 120.737 119.300 0.046 0.000 2.397 45 C HA 0.788 5.250 4.460 0.002 0.000 0.325 45 C C 0.079 175.193 174.990 0.206 0.000 1.201 45 C CA -0.234 58.912 59.018 0.212 0.000 1.377 45 C CB 0.251 28.203 27.740 0.353 0.000 2.038 45 C HN 1.001 nan 8.230 nan 0.000 0.457 46 S N 5.156 120.982 115.700 0.211 0.000 2.451 46 S HA 0.933 5.404 4.470 0.002 0.000 0.301 46 S C -0.776 173.941 174.600 0.195 0.000 1.116 46 S CA -0.389 57.827 58.200 0.027 0.000 1.093 46 S CB 0.407 63.595 63.200 -0.021 0.000 1.017 46 S HN 0.891 nan 8.310 nan 0.000 0.482 47 F N 1.859 121.783 119.950 -0.043 0.000 2.711 47 F HA 0.608 5.133 4.527 -0.004 0.000 0.313 47 F C 0.728 176.288 175.800 -0.399 0.000 1.141 47 F CA -1.309 56.526 58.000 -0.276 0.000 0.941 47 F CB 0.766 39.521 39.000 -0.408 0.000 1.349 47 F HN 0.479 nan 8.300 nan 0.000 0.464 48 R N 0.297 120.542 120.500 -0.425 0.000 2.070 48 R HA 0.236 4.577 4.340 0.002 0.000 0.232 48 R C -0.409 175.819 176.300 -0.120 0.000 1.138 48 R CA 1.832 57.796 56.100 -0.228 0.000 0.936 48 R CB -0.242 30.025 30.300 -0.055 0.000 0.839 48 R HN 0.765 nan 8.270 nan 0.000 0.429 49 S N -1.239 114.448 115.700 -0.021 0.000 2.550 49 S HA 0.267 4.738 4.470 0.002 0.000 0.270 49 S C -0.295 174.531 174.600 0.377 0.000 1.145 49 S CA -0.831 57.478 58.200 0.181 0.000 0.852 49 S CB 1.882 65.188 63.200 0.176 0.000 1.119 49 S HN 0.057 nan 8.310 nan 0.000 0.465 50 L N 1.848 123.262 121.223 0.317 0.000 2.591 50 L HA 0.106 4.447 4.340 0.002 0.000 0.228 50 L C 2.343 179.347 176.870 0.224 0.000 1.133 50 L CA 1.220 56.249 54.840 0.315 0.000 0.880 50 L CB -1.250 40.959 42.059 0.251 0.000 1.033 50 L HN 0.933 nan 8.230 nan 0.000 0.450 51 T N -0.934 113.742 114.554 0.203 0.000 3.043 51 T HA -0.053 4.298 4.350 0.002 0.000 0.263 51 T C 0.990 175.786 174.700 0.161 0.000 1.094 51 T CA 0.095 62.286 62.100 0.152 0.000 1.127 51 T CB -0.093 68.846 68.868 0.119 0.000 0.905 51 T HN 0.143 nan 8.240 nan 0.000 0.490 52 N N 1.911 120.748 118.700 0.229 0.000 2.414 52 N HA 0.233 4.974 4.740 0.002 0.000 0.256 52 N C -1.685 173.932 175.510 0.178 0.000 1.029 52 N CA -2.313 50.859 53.050 0.204 0.000 0.948 52 N CB 1.969 40.614 38.487 0.264 0.000 1.102 52 N HN 0.102 nan 8.380 nan 0.000 0.496 53 P HA -0.202 nan 4.420 nan 0.000 0.220 53 P C 1.128 178.465 177.300 0.061 0.000 1.144 53 P CA 1.069 64.218 63.100 0.082 0.000 0.800 53 P CB 0.041 31.773 31.700 0.053 0.000 0.772 54 Y N 0.346 120.599 120.300 -0.078 0.000 2.128 54 Y HA -0.250 4.302 4.550 0.003 0.000 0.284 54 Y C 2.342 178.146 175.900 -0.160 0.000 1.154 54 Y CA 1.722 59.718 58.100 -0.175 0.000 1.149 54 Y CB -1.232 36.994 38.460 -0.391 0.000 0.976 54 Y HN -0.143 nan 8.280 nan 0.000 0.505 55 Y N -0.632 119.657 120.300 -0.018 0.000 2.457 55 Y HA -0.149 4.402 4.550 0.002 0.000 0.292 55 Y C 2.483 178.248 175.900 -0.224 0.000 1.125 55 Y CA 1.007 58.983 58.100 -0.208 0.000 1.254 55 Y CB -0.264 38.155 38.460 -0.068 0.000 1.012 55 Y HN 0.090 nan 8.280 nan 0.000 0.555 56 T N -0.174 114.422 114.554 0.069 0.000 2.746 56 T HA -0.221 4.130 4.350 0.002 0.000 0.267 56 T C 2.175 176.893 174.700 0.030 0.000 1.039 56 T CA 1.322 63.461 62.100 0.065 0.000 1.142 56 T CB -0.390 68.529 68.868 0.084 0.000 0.866 56 T HN 0.465 nan 8.240 nan 0.000 0.444 57 A N 0.769 123.596 122.820 0.013 0.000 1.897 57 A HA 0.088 4.410 4.320 0.002 0.000 0.215 57 A C 1.974 179.573 177.584 0.026 0.000 1.181 57 A CA 0.874 52.955 52.037 0.073 0.000 0.620 57 A CB -0.902 18.142 19.000 0.072 0.000 0.821 57 A HN 0.436 nan 8.150 nan 0.000 0.443 58 F N 1.796 121.572 119.950 -0.291 0.000 2.091 58 F HA -0.247 4.285 4.527 0.008 0.000 0.299 58 F C 2.126 177.745 175.800 -0.302 0.000 1.103 58 F CA 2.032 59.831 58.000 -0.336 0.000 1.228 58 F CB -0.366 38.383 39.000 -0.418 0.000 0.984 58 F HN 0.432 nan 8.300 nan 0.000 0.477 59 N N -0.040 118.496 118.700 -0.274 0.000 2.188 59 N HA -0.221 4.520 4.740 0.002 0.000 0.184 59 N C 1.888 177.283 175.510 -0.191 0.000 1.018 59 N CA 1.084 54.011 53.050 -0.204 0.000 0.858 59 N CB -0.110 38.356 38.487 -0.034 0.000 0.989 59 N HN 0.166 nan 8.380 nan 0.000 0.426 60 K N 0.526 120.857 120.400 -0.115 0.000 2.026 60 K HA -0.019 4.302 4.320 0.002 0.000 0.208 60 K C 1.924 178.346 176.600 -0.297 0.000 1.048 60 K CA 1.363 57.622 56.287 -0.047 0.000 0.929 60 K CB -0.907 31.712 32.500 0.197 0.000 0.713 60 K HN 0.331 nan 8.250 nan 0.000 0.439 61 G N -0.116 108.302 108.800 -0.638 0.000 2.418 61 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 61 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 61 G C 1.603 175.975 174.900 -0.879 0.000 1.158 61 G CA 1.036 45.378 45.100 -1.263 0.000 0.771 61 G HN 0.398 nan 8.290 nan 0.000 0.545 62 A N 0.187 122.543 122.820 -0.774 0.000 1.877 62 A HA -0.104 4.218 4.320 0.002 0.000 0.216 62 A C 2.281 179.343 177.584 -0.870 0.000 1.186 62 A CA 2.058 53.650 52.037 -0.743 0.000 0.620 62 A CB -0.608 18.064 19.000 -0.547 0.000 0.822 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 Q N -0.552 118.662 119.800 -0.977 0.000 2.077 63 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 63 Q C 2.367 178.080 176.000 -0.478 0.000 0.989 63 Q CA 2.036 57.297 55.803 -0.903 0.000 0.853 63 Q CB -0.221 28.239 28.738 -0.464 0.000 0.907 63 Q HN 0.656 nan 8.270 nan 0.000 0.418 64 S N -0.725 114.775 115.700 -0.333 0.000 2.402 64 S HA -0.145 4.326 4.470 0.002 0.000 0.229 64 S C 1.552 176.048 174.600 -0.174 0.000 1.021 64 S CA 0.967 59.112 58.200 -0.093 0.000 0.974 64 S CB -0.363 62.956 63.200 0.199 0.000 0.800 64 S HN 0.532 nan 8.310 nan 0.000 0.484 65 F N 2.246 121.787 119.950 -0.682 0.000 2.163 65 F HA 0.212 4.732 4.527 -0.010 0.000 0.297 65 F C 2.267 177.759 175.800 -0.512 0.000 1.094 65 F CA 0.990 58.420 58.000 -0.950 0.000 1.290 65 F CB -0.949 37.190 39.000 -1.435 0.000 1.017 65 F HN 0.243 nan 8.300 nan 0.000 0.483 66 A N 0.352 122.842 122.820 -0.551 0.000 1.908 66 A HA -0.236 4.085 4.320 0.002 0.000 0.218 66 A C 2.147 179.499 177.584 -0.387 0.000 1.181 66 A CA 1.976 53.752 52.037 -0.435 0.000 0.627 66 A CB -0.773 18.098 19.000 -0.214 0.000 0.818 66 A HN 0.347 nan 8.150 nan 0.000 0.445 67 K N 0.643 120.862 120.400 -0.302 0.000 2.020 67 K HA -0.160 4.161 4.320 0.002 0.000 0.212 67 K C 2.470 178.956 176.600 -0.191 0.000 1.050 67 K CA 1.937 58.114 56.287 -0.183 0.000 0.929 67 K CB -0.497 31.940 32.500 -0.105 0.000 0.714 67 K HN 0.672 nan 8.250 nan 0.000 0.443 68 S N -0.213 115.342 115.700 -0.243 0.000 2.382 68 S HA -0.131 4.340 4.470 0.002 0.000 0.228 68 S C 1.875 176.321 174.600 -0.257 0.000 1.027 68 S CA 1.364 59.455 58.200 -0.183 0.000 0.991 68 S CB -0.723 62.431 63.200 -0.076 0.000 0.823 68 S HN 0.139 nan 8.310 nan 0.000 0.469 69 V N -1.990 117.651 119.914 -0.455 0.000 3.649 69 V HA 0.599 4.720 4.120 0.002 0.000 0.275 69 V C 1.455 177.415 176.094 -0.223 0.000 1.281 69 V CA -0.013 62.074 62.300 -0.355 0.000 1.143 69 V CB -1.209 30.313 31.823 -0.501 0.000 0.892 69 V HN 0.840 nan 8.190 nan 0.000 0.441 70 G N 1.032 109.713 108.800 -0.197 0.000 2.273 70 G HA2 -0.242 3.719 3.960 0.002 0.000 0.280 70 G HA3 -0.242 3.719 3.960 0.002 0.000 0.280 70 G C -0.267 174.572 174.900 -0.102 0.000 1.047 70 G CA 0.805 45.832 45.100 -0.122 0.000 0.869 70 G HN 0.618 nan 8.290 nan 0.000 0.502 71 L N 0.588 121.737 121.223 -0.123 0.000 2.334 71 L HA 0.553 4.895 4.340 0.002 0.000 0.273 71 L C -1.559 175.295 176.870 -0.027 0.000 1.013 71 L CA -2.585 52.212 54.840 -0.070 0.000 0.816 71 L CB 1.973 43.989 42.059 -0.072 0.000 1.278 71 L HN -0.052 nan 8.230 nan 0.000 0.431 72 P HA -0.047 nan 4.420 nan 0.000 0.266 72 P C -1.571 175.780 177.300 0.084 0.000 1.195 72 P CA 0.150 63.267 63.100 0.028 0.000 0.768 72 P CB 0.556 32.258 31.700 0.004 0.000 0.838 73 Y N 2.906 123.178 120.300 -0.047 0.000 2.429 73 Y HA 0.481 5.020 4.550 -0.018 0.000 0.342 73 Y C -1.123 174.760 175.900 -0.028 0.000 1.004 73 Y CA -1.053 57.021 58.100 -0.044 0.000 1.075 73 Y CB 1.715 40.142 38.460 -0.054 0.000 1.214 73 Y HN 0.122 nan 8.280 nan 0.000 0.455 74 V N 8.371 127.767 119.914 -0.863 0.000 2.462 74 V HA 0.394 4.515 4.120 0.002 0.000 0.288 74 V C -2.540 173.052 176.094 -0.837 0.000 1.020 74 V CA -1.594 60.302 62.300 -0.673 0.000 0.857 74 V CB 1.574 33.209 31.823 -0.312 0.000 1.013 74 V HN 0.679 nan 8.190 nan 0.000 0.431 75 P HA 0.526 nan 4.420 nan 0.000 0.288 75 P C -1.221 175.914 177.300 -0.275 0.000 1.267 75 P CA -0.403 62.492 63.100 -0.341 0.000 0.815 75 P CB 1.935 33.622 31.700 -0.022 0.000 0.989 76 L N 2.536 123.557 121.223 -0.337 0.000 2.381 76 L HA 0.470 4.811 4.340 0.002 0.000 0.274 76 L C 0.050 176.533 176.870 -0.645 0.000 0.988 76 L CA -0.325 54.294 54.840 -0.368 0.000 0.824 76 L CB 2.262 44.171 42.059 -0.249 0.000 1.263 76 L HN 0.266 nan 8.230 nan 0.000 0.410 77 T N -0.590 113.661 114.554 -0.504 0.000 2.792 77 T HA 0.225 4.576 4.350 0.002 0.000 0.280 77 T C 0.966 175.496 174.700 -0.284 0.000 0.990 77 T CA -0.439 61.342 62.100 -0.533 0.000 0.960 77 T CB 1.760 70.410 68.868 -0.364 0.000 0.939 77 T HN 0.782 nan 8.240 nan 0.000 0.439 78 T N -0.175 114.233 114.554 -0.243 0.000 2.978 78 T HA 0.004 4.355 4.350 0.002 0.000 0.262 78 T C 1.082 175.734 174.700 -0.081 0.000 1.063 78 T CA 0.925 62.945 62.100 -0.134 0.000 1.140 78 T CB -0.274 68.534 68.868 -0.101 0.000 0.886 78 T HN 0.844 nan 8.240 nan 0.000 0.470 79 E N 1.499 121.656 120.200 -0.071 0.000 2.868 79 E HA -0.247 4.104 4.350 0.002 0.000 0.278 79 E C 0.995 177.601 176.600 0.010 0.000 1.009 79 E CA 1.247 57.636 56.400 -0.017 0.000 0.856 79 E CB -2.281 27.410 29.700 -0.017 0.000 1.428 79 E HN 1.468 nan 8.360 nan 0.000 0.423 80 G N -1.061 107.746 108.800 0.013 0.000 2.194 80 G HA2 -0.306 3.655 3.960 0.002 0.000 0.236 80 G HA3 -0.306 3.655 3.960 0.002 0.000 0.236 80 G C 0.119 175.034 174.900 0.025 0.000 0.987 80 G CA 0.637 45.760 45.100 0.039 0.000 0.635 80 G HN 1.060 nan 8.290 nan 0.000 0.520 81 S N 0.708 116.409 115.700 0.002 0.000 2.409 81 S HA 0.610 5.081 4.470 0.002 0.000 0.308 81 S C 1.624 176.219 174.600 -0.010 0.000 1.080 81 S CA 0.677 58.875 58.200 -0.003 0.000 1.081 81 S CB 0.850 64.042 63.200 -0.013 0.000 1.009 81 S HN 0.408 nan 8.310 nan 0.000 0.502 82 S N 4.309 120.011 115.700 0.002 0.000 2.399 82 S HA -0.114 4.357 4.470 0.002 0.000 0.231 82 S C 1.563 176.154 174.600 -0.015 0.000 1.022 82 S CA 1.490 59.688 58.200 -0.003 0.000 0.983 82 S CB -0.215 62.991 63.200 0.009 0.000 0.803 82 S HN 0.816 nan 8.310 nan 0.000 0.480 83 E N 1.627 121.820 120.200 -0.013 0.000 2.077 83 E HA -0.108 4.243 4.350 0.002 0.000 0.193 83 E C 1.941 178.524 176.600 -0.028 0.000 0.989 83 E CA 0.965 57.354 56.400 -0.018 0.000 0.800 83 E CB -0.170 29.523 29.700 -0.013 0.000 0.746 83 E HN 0.461 nan 8.360 nan 0.000 0.452 84 K N 0.483 120.864 120.400 -0.032 0.000 2.057 84 K HA -0.078 4.243 4.320 0.002 0.000 0.206 84 K C 2.218 178.783 176.600 -0.058 0.000 1.050 84 K CA 1.395 57.656 56.287 -0.044 0.000 0.935 84 K CB -0.429 32.043 32.500 -0.048 0.000 0.715 84 K HN 0.210 nan 8.250 nan 0.000 0.439 85 G N 1.582 110.346 108.800 -0.060 0.000 2.446 85 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 85 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 85 G C 1.411 176.273 174.900 -0.064 0.000 1.168 85 G CA 0.997 46.054 45.100 -0.072 0.000 0.771 85 G HN 0.369 nan 8.290 nan 0.000 0.551 86 I N 1.483 122.022 120.570 -0.051 0.000 2.439 86 I HA 0.163 4.334 4.170 0.002 0.000 0.251 86 I C 2.884 178.971 176.117 -0.051 0.000 1.139 86 I CA 0.953 62.222 61.300 -0.051 0.000 1.438 86 I CB -0.379 37.595 38.000 -0.044 0.000 1.085 86 I HN 0.175 nan 8.210 nan 0.000 0.427 87 A N 0.061 122.853 122.820 -0.047 0.000 1.877 87 A HA -0.214 4.107 4.320 0.002 0.000 0.216 87 A C 1.986 179.540 177.584 -0.051 0.000 1.186 87 A CA 2.128 54.138 52.037 -0.044 0.000 0.620 87 A CB -0.939 18.037 19.000 -0.040 0.000 0.822 87 A HN 0.446 nan 8.150 nan 0.000 0.443 88 D N -0.001 120.362 120.400 -0.061 0.000 2.117 88 D HA -0.108 4.534 4.640 0.002 0.000 0.197 88 D C 1.790 178.047 176.300 -0.071 0.000 0.987 88 D CA 1.083 55.041 54.000 -0.071 0.000 0.829 88 D CB -0.362 40.384 40.800 -0.091 0.000 0.961 88 D HN 0.516 nan 8.370 nan 0.000 0.460 89 I N 0.389 120.917 120.570 -0.070 0.000 2.226 89 I HA -0.243 3.928 4.170 0.002 0.000 0.245 89 I C 2.441 178.524 176.117 -0.058 0.000 1.100 89 I CA 1.004 62.264 61.300 -0.066 0.000 1.374 89 I CB -0.070 37.889 38.000 -0.067 0.000 1.057 89 I HN -0.074 nan 8.210 nan 0.000 0.413 90 R N 0.538 121.006 120.500 -0.053 0.000 2.075 90 R HA -0.108 4.233 4.340 0.002 0.000 0.232 90 R C 2.483 178.758 176.300 -0.042 0.000 1.126 90 R CA 1.457 57.529 56.100 -0.045 0.000 0.963 90 R CB -0.440 29.835 30.300 -0.041 0.000 0.858 90 R HN 0.350 nan 8.270 nan 0.000 0.435 91 A N 1.032 123.825 122.820 -0.044 0.000 1.940 91 A HA -0.172 4.150 4.320 0.002 0.000 0.219 91 A C 2.102 179.661 177.584 -0.042 0.000 1.176 91 A CA 1.160 53.172 52.037 -0.041 0.000 0.631 91 A CB -0.522 18.451 19.000 -0.044 0.000 0.814 91 A HN 0.326 nan 8.150 nan 0.000 0.446 92 L N -0.724 120.470 121.223 -0.049 0.000 2.109 92 L HA -0.048 4.293 4.340 0.002 0.000 0.207 92 L C 2.359 179.207 176.870 -0.038 0.000 1.086 92 L CA 0.910 55.720 54.840 -0.049 0.000 0.760 92 L CB -0.200 41.822 42.059 -0.061 0.000 0.910 92 L HN 0.403 nan 8.230 nan 0.000 0.437 93 L N -0.665 120.536 121.223 -0.037 0.000 2.131 93 L HA -0.258 4.083 4.340 0.002 0.000 0.210 93 L C 2.590 179.446 176.870 -0.024 0.000 1.092 93 L CA 1.264 56.086 54.840 -0.030 0.000 0.759 93 L CB -0.413 41.624 42.059 -0.036 0.000 0.903 93 L HN 0.412 nan 8.230 nan 0.000 0.435 94 Q N -0.456 119.328 119.800 -0.026 0.000 2.049 94 Q HA -0.135 4.206 4.340 0.002 0.000 0.198 94 Q C 2.030 178.019 176.000 -0.019 0.000 0.971 94 Q CA 0.896 56.686 55.803 -0.021 0.000 0.833 94 Q CB 0.089 28.814 28.738 -0.023 0.000 0.896 94 Q HN 0.226 nan 8.270 nan 0.000 0.434 95 K N 0.237 120.624 120.400 -0.022 0.000 2.439 95 K HA -0.041 4.280 4.320 0.002 0.000 0.197 95 K C 1.716 178.306 176.600 -0.017 0.000 1.041 95 K CA 1.178 57.452 56.287 -0.020 0.000 0.970 95 K CB 0.013 32.498 32.500 -0.026 0.000 0.773 95 K HN 0.366 nan 8.250 nan 0.000 0.479 96 T N -3.874 110.672 114.554 -0.015 0.000 3.054 96 T HA 0.215 4.566 4.350 0.002 0.000 0.255 96 T C 1.147 175.847 174.700 -0.001 0.000 1.035 96 T CA 0.327 62.423 62.100 -0.008 0.000 0.941 96 T CB 0.350 69.215 68.868 -0.006 0.000 1.026 96 T HN 0.195 nan 8.240 nan 0.000 0.533 97 G N 1.152 109.949 108.800 -0.004 0.000 2.321 97 G HA2 0.068 4.029 3.960 0.002 0.000 0.287 97 G HA3 0.068 4.029 3.960 0.002 0.000 0.287 97 G C 1.198 176.102 174.900 0.005 0.000 1.018 97 G CA 0.538 45.638 45.100 -0.000 0.000 0.855 97 G HN 1.753 nan 8.290 nan 0.000 0.507 98 G N -0.723 108.078 108.800 0.003 0.000 2.225 98 G HA2 -0.329 3.632 3.960 0.002 0.000 0.254 98 G HA3 -0.329 3.632 3.960 0.002 0.000 0.254 98 G C 0.526 175.446 174.900 0.034 0.000 0.988 98 G CA 0.761 45.866 45.100 0.009 0.000 0.625 98 G HN 1.711 nan 8.290 nan 0.000 0.527 99 N N 0.454 119.175 118.700 0.035 0.000 2.892 99 N HA 0.434 5.175 4.740 0.002 0.000 0.300 99 N C -0.308 175.230 175.510 0.047 0.000 1.211 99 N CA 0.248 53.328 53.050 0.051 0.000 1.158 99 N CB -0.300 38.207 38.487 0.033 0.000 1.455 99 N HN 0.735 nan 8.380 nan 0.000 0.524 100 L N 1.244 122.508 121.223 0.068 0.000 2.434 100 L HA 0.632 4.973 4.340 0.002 0.000 0.260 100 L C -1.537 175.390 176.870 0.096 0.000 0.983 100 L CA -0.781 54.093 54.840 0.056 0.000 0.820 100 L CB 2.134 44.206 42.059 0.021 0.000 1.361 100 L HN -0.083 nan 8.230 nan 0.000 0.410 101 V N 4.867 124.826 119.914 0.076 0.000 2.376 101 V HA 0.506 4.628 4.120 0.002 0.000 0.287 101 V C -0.727 175.398 176.094 0.052 0.000 1.015 101 V CA -0.421 61.932 62.300 0.088 0.000 0.834 101 V CB 1.384 33.247 31.823 0.067 0.000 1.001 101 V HN 0.672 nan 8.190 nan 0.000 0.428 102 L N 4.968 126.219 121.223 0.046 0.000 2.307 102 L HA 0.680 5.021 4.340 0.002 0.000 0.284 102 L C -0.325 176.563 176.870 0.030 0.000 1.023 102 L CA 0.061 54.917 54.840 0.026 0.000 0.810 102 L CB 1.683 43.745 42.059 0.004 0.000 1.231 102 L HN 0.623 nan 8.230 nan 0.000 0.423 103 N N 4.140 122.865 118.700 0.041 0.000 2.564 103 N HA 0.422 5.163 4.740 0.002 0.000 0.248 103 N C -1.766 173.853 175.510 0.181 0.000 0.986 103 N CA -0.267 52.819 53.050 0.060 0.000 0.921 103 N CB 1.373 39.832 38.487 -0.047 0.000 1.136 103 N HN 0.458 nan 8.380 nan 0.000 0.509 104 V N 2.385 122.407 119.914 0.180 0.000 2.680 104 V HA 0.505 4.626 4.120 0.002 0.000 0.309 104 V C -1.170 175.063 176.094 0.232 0.000 1.052 104 V CA -0.791 61.638 62.300 0.215 0.000 0.908 104 V CB 1.975 33.855 31.823 0.096 0.000 1.001 104 V HN 0.635 nan 8.190 nan 0.000 0.431 105 D N 7.003 127.555 120.400 0.254 0.000 2.485 105 D HA 0.432 5.074 4.640 0.002 0.000 0.229 105 D C -2.646 173.759 176.300 0.174 0.000 1.101 105 D CA -1.979 52.157 54.000 0.227 0.000 0.906 105 D CB 1.533 42.472 40.800 0.231 0.000 1.019 105 D HN 0.337 nan 8.370 nan 0.000 0.516 106 P HA 0.008 nan 4.420 nan 0.000 0.261 106 P C 0.722 178.087 177.300 0.108 0.000 1.183 106 P CA 0.011 63.170 63.100 0.099 0.000 0.761 106 P CB 0.632 32.383 31.700 0.085 0.000 0.785 107 N N 2.717 121.462 118.700 0.074 0.000 2.094 107 N HA -0.174 4.567 4.740 0.002 0.000 0.191 107 N C 0.186 175.764 175.510 0.114 0.000 1.023 107 N CA 1.744 54.846 53.050 0.087 0.000 0.857 107 N CB 0.021 38.539 38.487 0.051 0.000 1.013 107 N HN 0.353 nan 8.380 nan 0.000 0.426 108 D N -2.770 117.682 120.400 0.087 0.000 2.581 108 D HA 0.289 4.930 4.640 0.002 0.000 0.232 108 D C 0.147 176.486 176.300 0.065 0.000 1.143 108 D CA -0.422 53.628 54.000 0.083 0.000 0.881 108 D CB 1.926 42.764 40.800 0.062 0.000 1.500 108 D HN -0.066 nan 8.370 nan 0.000 0.458 109 S N 0.027 115.761 115.700 0.057 0.000 2.419 109 S HA -0.127 4.344 4.470 0.002 0.000 0.233 109 S C 1.720 176.324 174.600 0.007 0.000 1.016 109 S CA 1.168 59.393 58.200 0.040 0.000 0.974 109 S CB 0.063 63.282 63.200 0.033 0.000 0.786 109 S HN 0.563 nan 8.310 nan 0.000 0.492 110 A N 2.288 125.111 122.820 0.005 0.000 1.898 110 A HA -0.125 4.196 4.320 0.002 0.000 0.216 110 A C 1.788 179.360 177.584 -0.020 0.000 1.181 110 A CA 1.351 53.383 52.037 -0.008 0.000 0.620 110 A CB -0.545 18.456 19.000 0.001 0.000 0.819 110 A HN 0.356 nan 8.150 nan 0.000 0.442 111 D N 0.507 120.900 120.400 -0.011 0.000 2.182 111 D HA -0.140 4.501 4.640 0.002 0.000 0.201 111 D C 2.174 178.440 176.300 -0.057 0.000 0.986 111 D CA 1.388 55.372 54.000 -0.026 0.000 0.847 111 D CB -0.381 40.414 40.800 -0.008 0.000 0.942 111 D HN 0.451 nan 8.370 nan 0.000 0.467 112 A N 1.388 124.174 122.820 -0.055 0.000 1.892 112 A HA -0.260 4.061 4.320 0.002 0.000 0.218 112 A C 2.222 179.690 177.584 -0.193 0.000 1.188 112 A CA 1.806 53.778 52.037 -0.108 0.000 0.631 112 A CB -0.619 18.336 19.000 -0.075 0.000 0.822 112 A HN 0.143 nan 8.150 nan 0.000 0.447 113 R N -0.735 119.674 120.500 -0.152 0.000 2.073 113 R HA -0.094 4.247 4.340 0.002 0.000 0.234 113 R C 2.127 178.322 176.300 -0.175 0.000 1.134 113 R CA 1.762 57.757 56.100 -0.176 0.000 0.952 113 R CB -0.557 29.693 30.300 -0.084 0.000 0.850 113 R HN 0.361 nan 8.270 nan 0.000 0.433 114 V N 1.064 120.909 119.914 -0.115 0.000 2.407 114 V HA -0.194 3.927 4.120 0.002 0.000 0.248 114 V C 2.111 178.127 176.094 -0.130 0.000 1.055 114 V CA 1.698 63.941 62.300 -0.096 0.000 1.049 114 V CB -0.199 31.587 31.823 -0.062 0.000 0.662 114 V HN 0.342 nan 8.190 nan 0.000 0.455 115 I N -0.571 119.907 120.570 -0.154 0.000 2.179 115 I HA -0.179 3.992 4.170 0.002 0.000 0.242 115 I C 2.416 178.384 176.117 -0.249 0.000 1.088 115 I CA 1.631 62.831 61.300 -0.168 0.000 1.357 115 I CB -0.416 37.492 38.000 -0.154 0.000 1.051 115 I HN 0.191 nan 8.210 nan 0.000 0.409 116 V N 0.640 120.322 119.914 -0.388 0.000 2.407 116 V HA -0.269 3.852 4.120 0.002 0.000 0.248 116 V C 2.318 178.146 176.094 -0.443 0.000 1.055 116 V CA 1.832 63.777 62.300 -0.592 0.000 1.049 116 V CB -0.623 30.596 31.823 -1.007 0.000 0.662 116 V HN 0.421 nan 8.190 nan 0.000 0.455 117 E N 0.115 120.136 120.200 -0.298 0.000 2.072 117 E HA -0.162 4.190 4.350 0.002 0.000 0.191 117 E C 2.346 178.898 176.600 -0.080 0.000 0.985 117 E CA 1.287 57.624 56.400 -0.105 0.000 0.801 117 E CB -0.356 29.324 29.700 -0.033 0.000 0.750 117 E HN 0.593 nan 8.360 nan 0.000 0.452 118 A N 0.452 123.210 122.820 -0.103 0.000 1.902 118 A HA -0.211 4.110 4.320 0.002 0.000 0.217 118 A C 2.383 179.915 177.584 -0.086 0.000 1.181 118 A CA 1.327 53.316 52.037 -0.080 0.000 0.623 118 A CB -0.828 18.124 19.000 -0.080 0.000 0.818 118 A HN 0.389 nan 8.150 nan 0.000 0.443 119 C N -1.457 117.768 119.300 -0.124 0.000 2.446 119 C HA -0.033 4.428 4.460 0.002 0.000 0.277 119 C C 3.261 178.180 174.990 -0.120 0.000 1.275 119 C CA 1.222 60.166 59.018 -0.123 0.000 1.727 119 C CB -1.110 26.535 27.740 -0.158 0.000 2.010 119 C HN 0.674 nan 8.230 nan 0.000 0.486 120 S N 0.392 116.028 115.700 -0.108 0.000 2.370 120 S HA -0.198 4.273 4.470 0.002 0.000 0.226 120 S C 1.851 176.432 174.600 -0.032 0.000 1.033 120 S CA 1.627 59.799 58.200 -0.046 0.000 1.011 120 S CB -0.199 63.054 63.200 0.087 0.000 0.852 120 S HN 0.665 nan 8.310 nan 0.000 0.457 121 K N 0.458 120.844 120.400 -0.023 0.000 2.217 121 K HA 0.173 4.494 4.320 0.002 0.000 0.202 121 K C 2.123 178.707 176.600 -0.027 0.000 1.051 121 K CA 0.910 57.188 56.287 -0.016 0.000 0.952 121 K CB -0.189 32.305 32.500 -0.010 0.000 0.736 121 K HN 0.400 nan 8.250 nan 0.000 0.453 122 A N 0.346 123.141 122.820 -0.041 0.000 2.123 122 A HA 0.161 4.482 4.320 0.002 0.000 0.214 122 A C 1.537 179.097 177.584 -0.040 0.000 1.152 122 A CA 0.944 52.959 52.037 -0.036 0.000 0.728 122 A CB -0.313 18.664 19.000 -0.039 0.000 0.814 122 A HN 0.387 nan 8.150 nan 0.000 0.464 123 G N -2.003 106.753 108.800 -0.073 0.000 2.159 123 G HA2 0.065 4.026 3.960 0.002 0.000 0.256 123 G HA3 0.065 4.026 3.960 0.002 0.000 0.256 123 G C 0.503 175.311 174.900 -0.153 0.000 0.977 123 G CA 0.525 45.564 45.100 -0.101 0.000 0.652 123 G HN 1.501 nan 8.290 nan 0.000 0.531 124 A N -0.848 121.894 122.820 -0.130 0.000 2.259 124 A HA 0.788 5.109 4.320 0.002 0.000 0.278 124 A C -0.282 177.151 177.584 -0.252 0.000 1.107 124 A CA -0.234 51.766 52.037 -0.062 0.000 0.828 124 A CB 0.579 19.568 19.000 -0.017 0.000 1.111 124 A HN 0.738 nan 8.150 nan 0.000 0.498 125 Y N -1.375 118.930 120.300 0.009 0.000 2.393 125 Y HA 0.546 5.091 4.550 -0.008 0.000 0.341 125 Y C 0.056 175.960 175.900 0.007 0.000 0.988 125 Y CA -0.432 57.682 58.100 0.023 0.000 1.078 125 Y CB 2.131 40.610 38.460 0.032 0.000 1.203 125 Y HN 0.502 nan 8.280 nan 0.000 0.453 126 V N 2.526 122.506 119.914 0.110 0.000 2.925 126 V HA 0.663 4.784 4.120 0.002 0.000 0.311 126 V C -0.980 175.194 176.094 0.134 0.000 1.104 126 V CA -0.256 62.076 62.300 0.053 0.000 0.954 126 V CB 2.464 34.231 31.823 -0.093 0.000 1.022 126 V HN 0.819 nan 8.190 nan 0.000 0.427 127 T N 4.088 118.708 114.554 0.110 0.000 2.841 127 T HA 0.542 4.894 4.350 0.002 0.000 0.283 127 T C -0.443 174.353 174.700 0.160 0.000 1.000 127 T CA -0.204 61.992 62.100 0.158 0.000 0.977 127 T CB 1.534 70.436 68.868 0.056 0.000 0.979 127 T HN 0.811 nan 8.240 nan 0.000 0.446 128 T N 4.002 118.718 114.554 0.270 0.000 2.895 128 T HA 0.636 4.987 4.350 0.002 0.000 0.283 128 T C -0.487 174.315 174.700 0.169 0.000 1.014 128 T CA -0.642 61.626 62.100 0.280 0.000 1.037 128 T CB 0.507 69.655 68.868 0.467 0.000 1.006 128 T HN 0.311 nan 8.240 nan 0.000 0.468 129 I N 2.114 122.766 120.570 0.136 0.000 2.466 129 I HA 0.258 4.429 4.170 0.002 0.000 0.289 129 I C 0.030 176.212 176.117 0.108 0.000 1.026 129 I CA -0.840 60.417 61.300 -0.071 0.000 1.078 129 I CB 1.069 39.045 38.000 -0.041 0.000 1.249 129 I HN 1.039 nan 8.210 nan 0.000 0.429 130 W N 2.943 124.245 121.300 0.002 0.000 0.649 130 W HA -0.324 4.337 4.660 0.002 0.000 0.221 130 W C 0.654 177.318 176.519 0.242 0.000 1.002 130 W CA 0.973 58.361 57.345 0.071 0.000 0.879 130 W CB -1.024 28.402 29.460 -0.057 0.000 1.806 130 W HN 0.453 nan 8.180 nan 0.000 0.496 131 N N 2.586 121.573 118.700 0.478 0.000 2.421 131 N HA 0.493 5.235 4.740 0.002 0.000 0.285 131 N C -0.397 175.232 175.510 0.198 0.000 1.027 131 N CA 0.206 53.439 53.050 0.305 0.000 0.918 131 N CB 1.653 40.270 38.487 0.216 0.000 1.152 131 N HN 0.333 nan 8.380 nan 0.000 0.485 132 K N 0.108 120.562 120.400 0.090 0.000 2.703 132 K HA 0.432 4.753 4.320 0.002 0.000 0.285 132 K C -3.442 173.135 176.600 -0.039 0.000 1.014 132 K CA -1.152 55.113 56.287 -0.037 0.000 0.858 132 K CB 0.945 33.316 32.500 -0.216 0.000 1.467 132 K HN 0.065 nan 8.250 nan 0.000 0.383 133 P HA 0.073 nan 4.420 nan 0.000 0.272 133 P C -0.082 177.149 177.300 -0.114 0.000 1.223 133 P CA -0.596 62.463 63.100 -0.069 0.000 0.784 133 P CB 0.986 32.638 31.700 -0.080 0.000 0.923 134 K N 1.462 121.801 120.400 -0.101 0.000 2.063 134 K HA -0.191 4.131 4.320 0.002 0.000 0.208 134 K C 0.690 177.026 176.600 -0.441 0.000 1.048 134 K CA 1.726 57.881 56.287 -0.221 0.000 0.928 134 K CB -0.256 32.107 32.500 -0.227 0.000 0.713 134 K HN 0.369 nan 8.250 nan 0.000 0.442 135 D N 0.728 120.933 120.400 -0.325 0.000 2.312 135 D HA -0.098 4.543 4.640 0.002 0.000 0.211 135 D C 0.392 176.365 176.300 -0.545 0.000 0.964 135 D CA 0.334 54.124 54.000 -0.349 0.000 0.877 135 D CB -0.098 40.622 40.800 -0.133 0.000 0.924 135 D HN 0.115 nan 8.370 nan 0.000 0.515 136 L N 2.743 123.694 121.223 -0.452 0.000 2.407 136 L HA 0.081 4.422 4.340 0.002 0.000 0.282 136 L C -0.607 175.937 176.870 -0.544 0.000 1.110 136 L CA 0.210 54.866 54.840 -0.306 0.000 0.863 136 L CB -0.056 41.920 42.059 -0.137 0.000 1.207 136 L HN -0.025 nan 8.230 nan 0.000 0.454 137 H N 6.348 125.273 119.070 -0.241 0.000 2.538 137 H HA 0.357 4.914 4.556 0.001 0.000 0.353 137 H C -1.934 172.922 175.328 -0.787 0.000 1.109 137 H CA -1.952 53.610 56.048 -0.810 0.000 1.192 137 H CB 1.593 30.515 29.762 -1.399 0.000 1.555 137 H HN 0.398 nan 8.280 nan 0.000 0.518 138 P HA -0.156 nan 4.420 nan 0.000 0.216 138 P C 1.237 178.419 177.300 -0.197 0.000 1.150 138 P CA 1.382 63.960 63.100 -0.871 0.000 0.837 138 P CB -0.080 31.061 31.700 -0.932 0.000 0.786 139 W N 0.535 121.847 121.300 0.021 0.000 2.611 139 W HA 0.025 4.686 4.660 0.003 0.000 0.251 139 W C 0.807 177.367 176.519 0.068 0.000 1.265 139 W CA 0.517 57.886 57.345 0.040 0.000 1.295 139 W CB -1.761 27.696 29.460 -0.004 0.000 1.129 139 W HN -0.130 nan 8.180 nan 0.000 0.630 140 D N -0.670 119.807 120.400 0.128 0.000 2.350 140 D HA -0.034 4.607 4.640 0.002 0.000 0.213 140 D C -0.103 176.135 176.300 -0.103 0.000 1.031 140 D CA 0.657 54.693 54.000 0.060 0.000 0.861 140 D CB -0.155 40.650 40.800 0.008 0.000 0.926 140 D HN 0.291 nan 8.370 nan 0.000 0.520 141 Y N 0.742 121.096 120.300 0.089 0.000 2.577 141 Y HA 0.213 4.765 4.550 0.003 0.000 0.307 141 Y C 0.003 175.963 175.900 0.100 0.000 0.940 141 Y CA -0.991 57.171 58.100 0.102 0.000 1.132 141 Y CB -0.162 38.394 38.460 0.160 0.000 1.184 141 Y HN -0.289 nan 8.280 nan 0.000 0.611 142 N N 2.979 121.793 118.700 0.191 0.000 2.492 142 N HA 0.091 4.832 4.740 0.002 0.000 0.262 142 N C -1.602 173.982 175.510 0.122 0.000 1.202 142 N CA -0.800 52.348 53.050 0.162 0.000 0.926 142 N CB 0.938 39.508 38.487 0.139 0.000 1.078 142 N HN 0.240 nan 8.380 nan 0.000 0.454 143 P HA 0.175 nan 4.420 nan 0.000 0.282 143 P C 0.147 177.546 177.300 0.165 0.000 1.327 143 P CA 0.043 63.257 63.100 0.190 0.000 0.949 143 P CB 0.754 32.608 31.700 0.256 0.000 1.445 144 N N 0.133 118.807 118.700 -0.043 0.000 2.104 144 N HA -0.158 4.583 4.740 0.002 0.000 0.190 144 N C 0.267 175.801 175.510 0.040 0.000 1.024 144 N CA 0.991 53.883 53.050 -0.263 0.000 0.853 144 N CB -0.458 37.881 38.487 -0.247 0.000 1.008 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 Y N 2.899 123.199 120.300 0.000 0.000 2.636 145 Y HA 0.143 4.694 4.550 0.001 0.000 0.341 145 Y C 1.202 177.146 175.900 0.073 0.000 1.169 145 Y CA -1.021 57.077 58.100 -0.003 0.000 1.498 145 Y CB -0.361 38.071 38.460 -0.047 0.000 1.362 145 Y HN -0.265 nan 8.280 nan 0.000 0.494 146 V N 4.203 124.328 119.914 0.351 0.000 2.255 146 V HA -0.064 4.057 4.120 0.002 0.000 0.247 146 V C 1.128 177.294 176.094 0.121 0.000 1.051 146 V CA 1.829 64.267 62.300 0.231 0.000 1.018 146 V CB -0.963 30.992 31.823 0.221 0.000 0.641 146 V HN 0.773 nan 8.190 nan 0.000 0.445 147 A N -2.095 120.797 122.820 0.121 0.000 2.567 147 A HA 0.638 4.959 4.320 0.002 0.000 0.291 147 A C -1.576 176.071 177.584 0.105 0.000 1.048 147 A CA -0.523 51.529 52.037 0.024 0.000 0.661 147 A CB 0.979 20.023 19.000 0.073 0.000 1.288 147 A HN 0.441 nan 8.150 nan 0.000 0.424 148 H N 0.271 119.305 119.070 -0.061 0.000 2.547 148 H HA 0.779 5.335 4.556 0.001 0.000 0.342 148 H C -1.377 173.939 175.328 -0.020 0.000 1.048 148 H CA -0.525 55.524 56.048 0.002 0.000 1.204 148 H CB 0.934 30.677 29.762 -0.032 0.000 1.493 148 H HN 0.584 nan 8.280 nan 0.000 0.511 149 L N 3.956 124.857 121.223 -0.537 0.000 2.346 149 L HA 0.635 4.976 4.340 0.002 0.000 0.274 149 L C -0.111 176.351 176.870 -0.680 0.000 1.007 149 L CA -0.709 53.859 54.840 -0.453 0.000 0.818 149 L CB 1.811 43.694 42.059 -0.292 0.000 1.284 149 L HN 0.648 nan 8.230 nan 0.000 0.424 150 S N 0.720 116.128 115.700 -0.486 0.000 2.703 150 S HA 0.671 5.142 4.470 0.002 0.000 0.273 150 S C -1.967 172.438 174.600 -0.325 0.000 1.178 150 S CA -0.421 57.516 58.200 -0.437 0.000 0.838 150 S CB 1.275 64.480 63.200 0.009 0.000 1.178 150 S HN 0.400 nan 8.310 nan 0.000 0.494 151 Y N 0.484 120.622 120.300 -0.271 0.000 2.576 151 Y HA 0.392 4.942 4.550 0.000 0.000 0.346 151 Y C -0.466 175.033 175.900 -0.668 0.000 1.018 151 Y CA -0.884 57.038 58.100 -0.297 0.000 1.050 151 Y CB 1.101 39.413 38.460 -0.246 0.000 1.280 151 Y HN 0.621 nan 8.280 nan 0.000 0.474 152 D N 1.139 121.069 120.400 -0.783 0.000 2.441 152 D HA 0.073 4.714 4.640 0.002 0.000 0.243 152 D C 1.082 177.396 176.300 0.023 0.000 1.257 152 D CA 0.415 53.918 54.000 -0.829 0.000 1.027 152 D CB 0.765 41.192 40.800 -0.621 0.000 1.084 152 D HN 0.861 nan 8.370 nan 0.000 0.514 153 G N 2.263 111.135 108.800 0.120 0.000 2.448 153 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 153 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 153 G C 1.582 176.639 174.900 0.263 0.000 1.127 153 G CA 0.502 45.772 45.100 0.284 0.000 0.766 153 G HN 0.469 nan 8.290 nan 0.000 0.552 154 V N 1.220 121.233 119.914 0.165 0.000 2.379 154 V HA -0.054 4.068 4.120 0.002 0.000 0.245 154 V C 3.223 179.373 176.094 0.094 0.000 1.044 154 V CA 1.847 64.228 62.300 0.136 0.000 1.036 154 V CB -0.732 31.158 31.823 0.111 0.000 0.664 154 V HN 0.451 nan 8.190 nan 0.000 0.453 155 A N -0.657 122.169 122.820 0.010 0.000 1.841 155 A HA -0.181 4.141 4.320 0.002 0.000 0.214 155 A C 2.087 179.617 177.584 -0.090 0.000 1.195 155 A CA 1.756 53.724 52.037 -0.116 0.000 0.611 155 A CB -0.834 17.982 19.000 -0.307 0.000 0.835 155 A HN 0.518 nan 8.150 nan 0.000 0.443 156 Y N 0.376 120.778 120.300 0.169 0.000 2.274 156 Y HA -0.048 4.504 4.550 0.002 0.000 0.290 156 Y C 2.758 178.809 175.900 0.252 0.000 1.145 156 Y CA 0.716 58.949 58.100 0.221 0.000 1.203 156 Y CB -1.000 37.681 38.460 0.368 0.000 0.984 156 Y HN 0.322 nan 8.280 nan 0.000 0.533 157 G N -0.376 108.682 108.800 0.431 0.000 2.422 157 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 157 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 157 G C 1.548 176.665 174.900 0.361 0.000 1.146 157 G CA 0.992 46.394 45.100 0.503 0.000 0.769 157 G HN 0.489 nan 8.290 nan 0.000 0.547 158 E N 0.114 120.425 120.200 0.185 0.000 2.208 158 E HA -0.070 4.281 4.350 0.002 0.000 0.193 158 E C 2.182 178.807 176.600 0.041 0.000 0.988 158 E CA 0.780 57.225 56.400 0.076 0.000 0.828 158 E CB -0.131 29.597 29.700 0.047 0.000 0.763 158 E HN 0.540 nan 8.360 nan 0.000 0.478 159 E N -0.252 119.980 120.200 0.054 0.000 2.028 159 E HA -0.156 4.195 4.350 0.002 0.000 0.191 159 E C 2.233 178.859 176.600 0.043 0.000 0.988 159 E CA 1.856 58.212 56.400 -0.073 0.000 0.799 159 E CB -0.031 29.563 29.700 -0.176 0.000 0.755 159 E HN 0.466 nan 8.360 nan 0.000 0.447 160 T N -1.056 113.674 114.554 0.293 0.000 2.867 160 T HA -0.005 4.346 4.350 0.002 0.000 0.268 160 T C 2.015 176.797 174.700 0.136 0.000 1.057 160 T CA 1.106 63.406 62.100 0.332 0.000 1.136 160 T CB -0.117 68.892 68.868 0.235 0.000 0.874 160 T HN 0.126 nan 8.240 nan 0.000 0.466 161 A N 1.430 124.304 122.820 0.089 0.000 1.930 161 A HA 0.024 4.345 4.320 0.002 0.000 0.217 161 A C 2.612 179.645 177.584 -0.918 0.000 1.175 161 A CA 1.918 53.693 52.037 -0.437 0.000 0.627 161 A CB -1.368 17.333 19.000 -0.498 0.000 0.815 161 A HN 0.536 nan 8.150 nan 0.000 0.443 162 T N -0.532 113.771 114.554 -0.418 0.000 2.777 162 T HA -0.145 4.206 4.350 0.002 0.000 0.266 162 T C 2.124 176.690 174.700 -0.224 0.000 1.040 162 T CA 1.753 63.665 62.100 -0.313 0.000 1.141 162 T CB -0.192 68.665 68.868 -0.018 0.000 0.868 162 T HN 0.581 nan 8.240 nan 0.000 0.444 163 Q N 0.828 120.571 119.800 -0.094 0.000 2.084 163 Q HA -0.028 4.313 4.340 0.002 0.000 0.202 163 Q C 2.102 178.080 176.000 -0.037 0.000 0.978 163 Q CA 1.213 57.032 55.803 0.026 0.000 0.844 163 Q CB -0.685 28.186 28.738 0.221 0.000 0.898 163 Q HN 0.448 nan 8.270 nan 0.000 0.426 164 L N -0.496 120.638 121.223 -0.149 0.000 2.017 164 L HA -0.081 4.260 4.340 0.002 0.000 0.208 164 L C 1.726 178.568 176.870 -0.047 0.000 1.073 164 L CA 1.740 56.506 54.840 -0.124 0.000 0.745 164 L CB -0.674 41.279 42.059 -0.177 0.000 0.894 164 L HN 0.228 nan 8.230 nan 0.000 0.432 165 F N -0.039 119.775 119.950 -0.227 0.000 2.234 165 F HA -0.091 4.438 4.527 0.002 0.000 0.299 165 F C 2.299 178.008 175.800 -0.152 0.000 1.087 165 F CA 0.646 58.434 58.000 -0.353 0.000 1.340 165 F CB -1.139 37.245 39.000 -1.026 0.000 1.031 165 F HN 0.084 nan 8.300 nan 0.000 0.500 166 K N 0.601 121.056 120.400 0.090 0.000 2.025 166 K HA -0.025 4.296 4.320 0.002 0.000 0.207 166 K C 1.292 177.967 176.600 0.125 0.000 1.049 166 K CA 0.559 56.951 56.287 0.175 0.000 0.933 166 K CB -0.954 31.637 32.500 0.151 0.000 0.714 166 K HN 0.139 nan 8.250 nan 0.000 0.438 170 G N 0.081 108.998 108.800 0.195 0.000 2.168 170 G HA2 -0.275 3.686 3.960 0.002 0.000 0.263 170 G HA3 -0.275 3.686 3.960 0.002 0.000 0.263 170 G C 0.182 175.162 174.900 0.134 0.000 0.977 170 G CA 1.230 46.507 45.100 0.296 0.000 0.659 170 G HN 0.920 nan 8.290 nan 0.000 0.533 171 K N -0.466 119.964 120.400 0.049 0.000 2.464 171 K HA 0.638 4.959 4.320 0.002 0.000 0.253 171 K C 0.065 176.646 176.600 -0.033 0.000 0.933 171 K CA 0.046 56.327 56.287 -0.011 0.000 0.801 171 K CB 1.697 34.197 32.500 -0.001 0.000 1.271 171 K HN 1.509 nan 8.250 nan 0.000 0.430 172 G N 0.700 109.457 108.800 -0.071 0.000 2.340 172 G HA2 0.223 4.184 3.960 0.002 0.000 0.527 172 G HA3 0.223 4.184 3.960 0.002 0.000 0.527 172 G C -0.875 173.955 174.900 -0.117 0.000 1.381 172 G CA -0.588 44.469 45.100 -0.071 0.000 1.001 172 G HN 0.737 nan 8.290 nan 0.000 0.626 173 G N -1.230 107.498 108.800 -0.120 0.000 2.372 173 G HA2 0.691 4.652 3.960 0.002 0.000 0.283 173 G HA3 0.691 4.652 3.960 0.002 0.000 0.283 173 G C -0.403 174.397 174.900 -0.167 0.000 1.177 173 G CA -0.070 44.919 45.100 -0.185 0.000 0.842 173 G HN 1.373 nan 8.290 nan 0.000 0.503 174 V N 2.291 122.085 119.914 -0.201 0.000 2.709 174 V HA 0.570 4.691 4.120 0.002 0.000 0.308 174 V C 0.179 176.125 176.094 -0.248 0.000 1.062 174 V CA -0.789 61.431 62.300 -0.132 0.000 0.901 174 V CB 1.665 33.502 31.823 0.024 0.000 1.003 174 V HN 0.855 nan 8.190 nan 0.000 0.425 175 V N 1.220 120.958 119.914 -0.294 0.000 2.667 175 V HA 1.047 5.169 4.120 0.002 0.000 0.308 175 V C 0.014 175.966 176.094 -0.236 0.000 1.048 175 V CA -0.704 61.232 62.300 -0.606 0.000 0.928 175 V CB 1.522 32.586 31.823 -1.265 0.000 1.004 175 V HN 1.219 nan 8.190 nan 0.000 0.444 176 A N 4.365 127.124 122.820 -0.101 0.000 2.393 176 A HA 0.879 5.200 4.320 0.002 0.000 0.306 176 A C -1.023 176.739 177.584 0.297 0.000 1.050 176 A CA -0.714 51.527 52.037 0.340 0.000 0.724 176 A CB 1.501 20.829 19.000 0.547 0.000 1.248 176 A HN 0.961 nan 8.150 nan 0.000 0.424 177 L N 2.344 123.761 121.223 0.324 0.000 2.296 177 L HA 0.661 5.002 4.340 0.002 0.000 0.286 177 L C 0.789 177.632 176.870 -0.044 0.000 1.023 177 L CA -0.355 54.516 54.840 0.052 0.000 0.812 177 L CB 1.966 44.085 42.059 0.101 0.000 1.223 177 L HN 0.851 nan 8.230 nan 0.000 0.421 178 G N 1.316 109.898 108.800 -0.364 0.000 2.471 178 G HA2 0.648 4.609 3.960 0.002 0.000 0.332 178 G HA3 0.648 4.609 3.960 0.002 0.000 0.332 178 G C -0.228 174.438 174.900 -0.389 0.000 1.176 178 G CA -0.438 44.603 45.100 -0.097 0.000 0.949 178 G HN 0.669 nan 8.290 nan 0.000 0.488 179 G N -1.119 107.231 108.800 -0.751 0.000 2.543 179 G HA2 0.455 4.416 3.960 0.002 0.000 0.290 179 G HA3 0.455 4.416 3.960 0.002 0.000 0.290 179 G C 0.259 174.577 174.900 -0.970 0.000 1.310 179 G CA -1.021 42.967 45.100 -1.854 0.000 1.025 179 G HN 0.698 nan 8.290 nan 0.000 0.502 180 I N 1.036 121.027 120.570 -0.964 0.000 3.015 180 I HA -0.180 3.991 4.170 0.002 0.000 0.309 180 I C 1.621 177.728 176.117 -0.017 0.000 1.229 180 I CA 0.035 61.202 61.300 -0.221 0.000 1.430 180 I CB 0.163 38.190 38.000 0.045 0.000 1.347 180 I HN 0.545 nan 8.210 nan 0.000 0.544 181 F N 6.470 126.389 119.950 -0.051 0.000 2.048 181 F HA -0.388 4.140 4.527 0.002 0.000 0.296 181 F C 2.584 178.422 175.800 0.063 0.000 1.109 181 F CA 2.365 60.380 58.000 0.026 0.000 1.214 181 F CB -0.585 38.437 39.000 0.036 0.000 0.963 181 F HN 0.593 nan 8.300 nan 0.000 0.491 182 S N -0.445 115.036 115.700 -0.365 0.000 2.522 182 S HA -0.008 4.463 4.470 0.002 0.000 0.227 182 S C 0.632 175.155 174.600 -0.128 0.000 0.986 182 S CA 0.036 57.974 58.200 -0.436 0.000 0.929 182 S CB -1.001 62.052 63.200 -0.245 0.000 0.769 182 S HN 0.393 nan 8.310 nan 0.000 0.529 183 N N 1.817 120.534 118.700 0.027 0.000 2.458 183 N HA 0.178 4.919 4.740 0.002 0.000 0.258 183 N C 1.131 176.730 175.510 0.148 0.000 1.219 183 N CA 0.036 53.180 53.050 0.157 0.000 0.902 183 N CB 1.004 39.707 38.487 0.360 0.000 1.076 183 N HN -0.004 nan 8.380 nan 0.000 0.455 184 V N 4.526 124.543 119.914 0.171 0.000 2.332 184 V HA -0.153 3.968 4.120 0.002 0.000 0.248 184 V C -0.715 175.507 176.094 0.213 0.000 1.055 184 V CA 1.611 64.030 62.300 0.199 0.000 1.038 184 V CB -1.155 30.829 31.823 0.267 0.000 0.651 184 V HN 0.754 nan 8.190 nan 0.000 0.450 185 P HA -0.074 nan 4.420 nan 0.000 0.220 185 P C 1.601 179.041 177.300 0.234 0.000 1.152 185 P CA 1.863 65.000 63.100 0.062 0.000 0.812 185 P CB 0.065 31.448 31.700 -0.529 0.000 0.792 186 A N 0.300 123.336 122.820 0.361 0.000 1.902 186 A HA -0.124 4.198 4.320 0.002 0.000 0.217 186 A C 2.347 180.074 177.584 0.239 0.000 1.181 186 A CA 1.262 53.484 52.037 0.309 0.000 0.623 186 A CB -1.495 17.566 19.000 0.102 0.000 0.818 186 A HN 0.109 nan 8.150 nan 0.000 0.443 187 I N -0.455 120.221 120.570 0.177 0.000 2.252 187 I HA -0.227 3.944 4.170 0.002 0.000 0.245 187 I C 2.509 178.717 176.117 0.153 0.000 1.102 187 I CA 1.474 62.853 61.300 0.132 0.000 1.385 187 I CB -0.429 37.619 38.000 0.081 0.000 1.064 187 I HN 0.433 nan 8.210 nan 0.000 0.414 188 E N 0.789 121.102 120.200 0.188 0.000 2.047 188 E HA -0.181 4.170 4.350 0.002 0.000 0.191 188 E C 2.334 179.069 176.600 0.225 0.000 0.987 188 E CA 0.917 57.435 56.400 0.196 0.000 0.799 188 E CB -0.129 29.703 29.700 0.219 0.000 0.752 188 E HN 0.446 nan 8.360 nan 0.000 0.449 189 R N 1.167 121.848 120.500 0.302 0.000 2.081 189 R HA -0.122 4.219 4.340 0.002 0.000 0.235 189 R C 2.417 178.982 176.300 0.441 0.000 1.131 189 R CA 1.259 57.627 56.100 0.447 0.000 0.960 189 R CB -0.233 30.383 30.300 0.527 0.000 0.856 189 R HN 0.029 nan 8.270 nan 0.000 0.436 190 K N 0.775 121.371 120.400 0.327 0.000 2.147 190 K HA -0.091 4.230 4.320 0.002 0.000 0.205 190 K C 2.006 178.546 176.600 -0.099 0.000 1.049 190 K CA 1.293 57.602 56.287 0.035 0.000 0.936 190 K CB -0.033 32.450 32.500 -0.029 0.000 0.722 190 K HN 0.175 nan 8.250 nan 0.000 0.446 191 A N 0.687 123.517 122.820 0.016 0.000 1.930 191 A HA -0.020 4.301 4.320 0.002 0.000 0.217 191 A C 2.310 179.898 177.584 0.006 0.000 1.175 191 A CA 1.612 53.652 52.037 0.004 0.000 0.627 191 A CB -0.942 18.094 19.000 0.060 0.000 0.815 191 A HN 0.526 nan 8.150 nan 0.000 0.443 192 G N -0.125 108.712 108.800 0.063 0.000 2.408 192 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 192 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 192 G C 1.472 176.356 174.900 -0.026 0.000 1.150 192 G CA 1.181 46.324 45.100 0.073 0.000 0.776 192 G HN 0.479 nan 8.290 nan 0.000 0.542 193 L N 1.175 122.280 121.223 -0.197 0.000 1.976 193 L HA -0.016 4.325 4.340 0.002 0.000 0.209 193 L C 2.064 178.787 176.870 -0.245 0.000 1.071 193 L CA 2.305 56.849 54.840 -0.494 0.000 0.746 193 L CB -0.707 40.644 42.059 -1.181 0.000 0.890 193 L HN 0.084 nan 8.230 nan 0.000 0.432 194 D N 0.028 120.296 120.400 -0.220 0.000 2.228 194 D HA -0.187 4.454 4.640 0.002 0.000 0.203 194 D C 2.071 178.347 176.300 -0.041 0.000 0.988 194 D CA 1.439 55.361 54.000 -0.130 0.000 0.864 194 D CB -0.132 40.589 40.800 -0.133 0.000 0.928 194 D HN 0.572 nan 8.370 nan 0.000 0.469 195 A N 0.642 123.453 122.820 -0.014 0.000 1.975 195 A HA 0.186 4.507 4.320 0.002 0.000 0.215 195 A C 2.284 179.928 177.584 0.100 0.000 1.170 195 A CA 1.367 53.425 52.037 0.035 0.000 0.656 195 A CB -0.333 18.689 19.000 0.036 0.000 0.821 195 A HN 0.210 nan 8.150 nan 0.000 0.449 196 A N -0.093 122.802 122.820 0.126 0.000 1.969 196 A HA 0.037 4.358 4.320 0.002 0.000 0.218 196 A C 2.101 179.946 177.584 0.434 0.000 1.169 196 A CA 1.269 53.476 52.037 0.283 0.000 0.635 196 A CB -0.526 18.560 19.000 0.145 0.000 0.810 196 A HN 0.451 nan 8.150 nan 0.000 0.445 197 L N -0.490 120.888 121.223 0.257 0.000 2.046 197 L HA -0.177 4.164 4.340 0.002 0.000 0.208 197 L C 2.622 179.529 176.870 0.061 0.000 1.077 197 L CA 1.748 56.624 54.840 0.061 0.000 0.747 197 L CB -0.396 41.641 42.059 -0.037 0.000 0.896 197 L HN 0.390 nan 8.230 nan 0.000 0.432 198 K N 0.688 121.126 120.400 0.064 0.000 2.209 198 K HA -0.224 4.097 4.320 0.002 0.000 0.204 198 K C 1.829 178.460 176.600 0.051 0.000 1.048 198 K CA 1.298 57.607 56.287 0.035 0.000 0.940 198 K CB 0.146 32.661 32.500 0.024 0.000 0.729 198 K HN -0.028 nan 8.250 nan 0.000 0.451 199 K N -0.416 120.065 120.400 0.135 0.000 2.404 199 K HA 0.100 4.421 4.320 0.002 0.000 0.194 199 K C -0.684 175.885 176.600 -0.051 0.000 1.023 199 K CA 0.136 56.467 56.287 0.073 0.000 1.094 199 K CB 0.250 32.832 32.500 0.137 0.000 0.841 199 K HN -0.027 nan 8.250 nan 0.000 0.523 200 F N 0.714 120.632 119.950 -0.053 0.000 2.769 200 F HA 0.278 4.806 4.527 0.002 0.000 0.358 200 F C -1.791 173.898 175.800 -0.185 0.000 1.285 200 F CA -1.759 56.168 58.000 -0.122 0.000 1.199 200 F CB 1.902 40.773 39.000 -0.214 0.000 1.558 200 F HN -0.059 nan 8.300 nan 0.000 0.583 201 P HA -0.061 nan 4.420 nan 0.000 0.230 201 P C 1.461 178.719 177.300 -0.069 0.000 1.158 201 P CA 0.870 63.937 63.100 -0.056 0.000 0.769 201 P CB 0.302 31.968 31.700 -0.057 0.000 0.807 202 G N -0.328 108.441 108.800 -0.052 0.000 2.813 202 G HA2 0.024 3.985 3.960 0.002 0.000 0.209 202 G HA3 0.024 3.985 3.960 0.002 0.000 0.209 202 G C 0.709 175.546 174.900 -0.106 0.000 1.150 202 G CA -0.002 45.065 45.100 -0.055 0.000 0.785 202 G HN 0.160 nan 8.290 nan 0.000 0.535 203 I N 0.757 121.214 120.570 -0.189 0.000 2.365 203 I HA 0.258 4.429 4.170 0.002 0.000 0.291 203 I C -0.237 175.716 176.117 -0.274 0.000 1.004 203 I CA -0.694 60.401 61.300 -0.342 0.000 1.311 203 I CB 1.413 38.918 38.000 -0.824 0.000 1.401 203 I HN 0.117 nan 8.210 nan 0.000 0.491 204 Q N 6.229 125.889 119.800 -0.234 0.000 2.348 204 Q HA 0.357 4.698 4.340 0.002 0.000 0.265 204 Q C -1.291 174.573 176.000 -0.227 0.000 0.998 204 Q CA -0.568 55.114 55.803 -0.201 0.000 0.831 204 Q CB 1.513 30.147 28.738 -0.173 0.000 1.251 204 Q HN 0.529 nan 8.270 nan 0.000 0.456 205 L N 6.136 127.239 121.223 -0.200 0.000 2.433 205 L HA 0.173 4.514 4.340 0.002 0.000 0.284 205 L C -0.104 176.623 176.870 -0.238 0.000 1.120 205 L CA 0.523 55.251 54.840 -0.187 0.000 0.879 205 L CB 0.001 41.985 42.059 -0.125 0.000 1.232 205 L HN 1.034 nan 8.230 nan 0.000 0.454 206 L N 2.522 123.515 121.223 -0.384 0.000 2.056 206 L HA 0.062 4.403 4.340 0.002 0.000 0.207 206 L C 0.170 176.804 176.870 -0.393 0.000 1.078 206 L CA 0.945 55.406 54.840 -0.631 0.000 0.749 206 L CB -0.199 41.148 42.059 -1.187 0.000 0.901 206 L HN 0.708 nan 8.230 nan 0.000 0.433 207 D N -2.256 117.979 120.400 -0.274 0.000 2.687 207 D HA 0.195 4.836 4.640 0.002 0.000 0.213 207 D C -1.654 174.721 176.300 0.126 0.000 1.218 207 D CA -0.513 53.502 54.000 0.026 0.000 0.768 207 D CB 0.989 41.959 40.800 0.282 0.000 1.855 207 D HN -0.139 nan 8.370 nan 0.000 0.508 208 F N 3.259 123.297 119.950 0.147 0.000 2.436 208 F HA 0.640 5.168 4.527 0.001 0.000 0.340 208 F C -0.802 175.196 175.800 0.330 0.000 1.113 208 F CA 0.010 58.141 58.000 0.217 0.000 1.022 208 F CB 1.186 40.252 39.000 0.110 0.000 1.128 208 F HN 0.165 nan 8.300 nan 0.000 0.466 209 Q N 4.609 124.279 119.800 -0.216 0.000 2.359 209 Q HA 0.397 4.738 4.340 0.002 0.000 0.274 209 Q C -1.337 174.400 176.000 -0.439 0.000 1.074 209 Q CA -0.920 54.782 55.803 -0.167 0.000 0.810 209 Q CB 2.690 31.409 28.738 -0.032 0.000 1.342 209 Q HN 0.480 nan 8.270 nan 0.000 0.427 210 V N 1.481 121.235 119.914 -0.266 0.000 2.498 210 V HA 0.412 4.533 4.120 0.002 0.000 0.279 210 V C 0.581 176.550 176.094 -0.208 0.000 1.048 210 V CA 0.235 62.397 62.300 -0.230 0.000 0.967 210 V CB 1.162 32.930 31.823 -0.091 0.000 0.988 210 V HN 0.919 nan 8.190 nan 0.000 0.473 211 A N 2.873 125.557 122.820 -0.227 0.000 2.571 211 A HA 0.313 4.634 4.320 0.002 0.000 0.274 211 A C 0.559 178.056 177.584 -0.146 0.000 1.196 211 A CA -0.223 51.715 52.037 -0.165 0.000 0.957 211 A CB -0.092 18.827 19.000 -0.136 0.000 1.150 211 A HN 0.823 nan 8.150 nan 0.000 0.539 212 D N -1.228 119.024 120.400 -0.246 0.000 2.701 212 D HA -0.251 4.390 4.640 0.002 0.000 0.235 212 D C 0.097 176.342 176.300 -0.092 0.000 1.155 212 D CA 1.587 55.430 54.000 -0.261 0.000 0.649 212 D CB -2.116 38.646 40.800 -0.063 0.000 1.050 212 D HN 0.853 nan 8.370 nan 0.000 0.425 213 W N -2.734 118.561 121.300 -0.008 0.000 2.612 213 W HA -0.306 4.357 4.660 0.004 0.000 0.266 213 W C 0.805 177.322 176.519 -0.004 0.000 1.034 213 W CA 0.233 57.561 57.345 -0.028 0.000 0.531 213 W CB -1.632 27.811 29.460 -0.030 0.000 2.052 213 W HN 0.235 nan 8.180 nan 0.000 1.427 214 N N 1.091 119.894 118.700 0.171 0.000 2.419 214 N HA 0.218 4.959 4.740 0.002 0.000 0.277 214 N C 1.115 176.673 175.510 0.079 0.000 1.006 214 N CA 0.723 53.847 53.050 0.123 0.000 0.923 214 N CB 1.533 40.076 38.487 0.094 0.000 1.140 214 N HN 0.024 nan 8.380 nan 0.000 0.488 215 S N 3.077 118.824 115.700 0.078 0.000 2.402 215 S HA -0.196 4.275 4.470 0.002 0.000 0.229 215 S C 1.548 176.193 174.600 0.074 0.000 1.021 215 S CA 0.966 59.209 58.200 0.071 0.000 0.974 215 S CB -0.149 63.088 63.200 0.061 0.000 0.800 215 S HN 0.737 nan 8.310 nan 0.000 0.484 216 Q N 0.906 120.733 119.800 0.043 0.000 2.291 216 Q HA 0.078 4.419 4.340 0.002 0.000 0.205 216 Q C 1.904 177.934 176.000 0.050 0.000 0.970 216 Q CA 1.082 56.898 55.803 0.022 0.000 0.876 216 Q CB -0.013 28.721 28.738 -0.006 0.000 0.935 216 Q HN 0.613 nan 8.270 nan 0.000 0.455 217 K N -1.341 119.081 120.400 0.036 0.000 2.284 217 K HA 0.134 4.456 4.320 0.002 0.000 0.198 217 K C 1.771 178.355 176.600 -0.025 0.000 1.048 217 K CA 0.611 56.898 56.287 0.000 0.000 0.987 217 K CB 0.289 32.777 32.500 -0.021 0.000 0.800 217 K HN 0.128 nan 8.250 nan 0.000 0.486 218 A N 0.831 123.653 122.820 0.002 0.000 1.968 218 A HA -0.102 4.219 4.320 0.002 0.000 0.217 218 A C 1.825 179.407 177.584 -0.003 0.000 1.169 218 A CA 0.702 52.718 52.037 -0.034 0.000 0.638 218 A CB -0.496 18.510 19.000 0.010 0.000 0.812 218 A HN 0.281 nan 8.150 nan 0.000 0.446 219 F N 1.996 121.903 119.950 -0.072 0.000 2.011 219 F HA -0.141 4.388 4.527 0.002 0.000 0.296 219 F C -0.320 175.428 175.800 -0.087 0.000 1.144 219 F CA 2.553 60.520 58.000 -0.056 0.000 1.185 219 F CB -0.807 38.172 39.000 -0.035 0.000 0.961 219 F HN 0.187 nan 8.300 nan 0.000 0.485 220 P HA -0.133 nan 4.420 nan 0.000 0.221 220 P C 0.851 178.010 177.300 -0.237 0.000 1.145 220 P CA 1.330 64.379 63.100 -0.085 0.000 0.795 220 P CB -0.183 31.528 31.700 0.018 0.000 0.775 224 A N 0.717 123.440 122.820 -0.163 0.000 1.972 224 A HA -0.113 4.208 4.320 0.002 0.000 0.219 224 A C 0.584 178.146 177.584 -0.038 0.000 1.169 224 A CA 0.789 52.745 52.037 -0.135 0.000 0.635 224 A CB -0.362 18.515 19.000 -0.206 0.000 0.810 224 A HN 0.319 nan 8.150 nan 0.000 0.446 228 R N 0.131 120.545 120.500 -0.143 0.000 2.075 228 R HA 0.241 4.582 4.340 0.002 0.000 0.226 228 R C 1.382 177.477 176.300 -0.340 0.000 1.114 228 R CA 1.532 57.434 56.100 -0.331 0.000 0.972 228 R CB -0.048 29.889 30.300 -0.605 0.000 0.869 228 R HN 0.393 nan 8.270 nan 0.000 0.437 229 F N 0.120 120.105 119.950 0.058 0.000 2.694 229 F HA 0.233 4.761 4.527 0.002 0.000 0.292 229 F C 0.653 176.459 175.800 0.012 0.000 1.121 229 F CA -0.440 57.571 58.000 0.018 0.000 1.352 229 F CB 0.156 39.144 39.000 -0.019 0.000 1.107 229 F HN 0.054 nan 8.300 nan 0.000 0.597 230 N N 0.570 119.372 118.700 0.169 0.000 1.149 230 N HA -0.375 4.366 4.740 0.002 0.000 0.118 230 N C 1.407 176.975 175.510 0.097 0.000 0.756 230 N CA 1.907 55.020 53.050 0.104 0.000 0.861 230 N CB -1.324 37.206 38.487 0.071 0.000 1.099 230 N HN 0.191 nan 8.380 nan 0.000 0.597 231 S N -0.205 115.535 115.700 0.066 0.000 2.465 231 S HA -0.135 4.336 4.470 0.002 0.000 0.241 231 S C 1.239 175.861 174.600 0.036 0.000 1.000 231 S CA 1.677 59.904 58.200 0.045 0.000 0.964 231 S CB -0.324 62.896 63.200 0.033 0.000 0.763 231 S HN 0.493 nan 8.310 nan 0.000 0.512 232 K N 0.653 121.082 120.400 0.050 0.000 2.280 232 K HA 0.104 4.425 4.320 0.002 0.000 0.202 232 K C 0.284 176.857 176.600 -0.045 0.000 1.047 232 K CA 0.664 56.952 56.287 0.001 0.000 0.942 232 K CB -0.372 32.133 32.500 0.009 0.000 0.739 232 K HN 0.508 nan 8.250 nan 0.000 0.457 233 I N 2.414 122.983 120.570 -0.002 0.000 2.347 233 I HA -0.019 4.152 4.170 0.002 0.000 0.294 233 I C 0.838 176.949 176.117 -0.010 0.000 1.090 233 I CA 0.079 61.362 61.300 -0.029 0.000 1.314 233 I CB 0.687 38.706 38.000 0.031 0.000 1.423 233 I HN -0.065 nan 8.210 nan 0.000 0.503 234 K N 4.774 125.159 120.400 -0.025 0.000 2.358 234 K HA 0.386 4.708 4.320 0.002 0.000 0.200 234 K C 0.392 177.007 176.600 0.024 0.000 1.030 234 K CA -0.091 56.197 56.287 0.002 0.000 1.097 234 K CB 1.274 33.771 32.500 -0.006 0.000 0.862 234 K HN 0.811 nan 8.250 nan 0.000 0.534 235 G N -0.292 108.523 108.800 0.024 0.000 2.466 235 G HA2 0.417 4.378 3.960 0.002 0.000 0.291 235 G HA3 0.417 4.378 3.960 0.002 0.000 0.291 235 G C -1.791 173.145 174.900 0.060 0.000 1.460 235 G CA -0.559 44.576 45.100 0.058 0.000 0.791 235 G HN -0.156 nan 8.290 nan 0.000 0.505 236 V N -0.142 119.828 119.914 0.094 0.000 2.668 236 V HA 0.645 4.766 4.120 0.002 0.000 0.304 236 V C -1.410 174.796 176.094 0.187 0.000 1.071 236 V CA -0.541 61.834 62.300 0.124 0.000 0.894 236 V CB 2.028 33.921 31.823 0.116 0.000 1.008 236 V HN 0.887 nan 8.190 nan 0.000 0.425 237 W N 4.707 126.026 121.300 0.032 0.000 2.529 237 W HA 0.793 5.454 4.660 0.002 0.000 0.321 237 W C -0.199 176.369 176.519 0.080 0.000 1.047 237 W CA -0.359 57.008 57.345 0.036 0.000 1.216 237 W CB 1.605 31.090 29.460 0.041 0.000 1.357 237 W HN 0.753 nan 8.180 nan 0.000 0.489 238 A N 4.150 126.728 122.820 -0.404 0.000 2.355 238 A HA 0.665 4.986 4.320 0.002 0.000 0.317 238 A C 0.479 177.552 177.584 -0.851 0.000 1.094 238 A CA -0.134 51.672 52.037 -0.385 0.000 0.764 238 A CB 1.554 20.449 19.000 -0.175 0.000 1.230 238 A HN 1.178 nan 8.150 nan 0.000 0.448 239 A N 2.028 124.515 122.820 -0.555 0.000 2.172 239 A HA 0.136 4.457 4.320 0.002 0.000 0.216 239 A C 0.805 178.376 177.584 -0.021 0.000 1.154 239 A CA 1.498 53.327 52.037 -0.346 0.000 0.701 239 A CB -0.611 18.434 19.000 0.075 0.000 0.789 239 A HN 1.213 nan 8.150 nan 0.000 0.465 240 N N -2.537 116.139 118.700 -0.040 0.000 2.927 240 N HA 0.093 4.834 4.740 0.002 0.000 0.248 240 N C -0.918 174.540 175.510 -0.087 0.000 1.443 240 N CA -0.179 52.849 53.050 -0.038 0.000 0.870 240 N CB 0.058 38.567 38.487 0.038 0.000 1.444 240 N HN -0.174 nan 8.380 nan 0.000 0.519 241 D N 0.163 120.499 120.400 -0.107 0.000 2.117 241 D HA -0.070 4.571 4.640 0.002 0.000 0.197 241 D C 0.065 176.346 176.300 -0.032 0.000 0.987 241 D CA 1.306 55.253 54.000 -0.089 0.000 0.829 241 D CB -0.368 40.377 40.800 -0.092 0.000 0.961 241 D HN 0.656 nan 8.370 nan 0.000 0.460 245 L N 0.759 121.993 121.223 0.018 0.000 2.141 245 L HA 0.010 4.351 4.340 0.002 0.000 0.209 245 L C 2.606 179.522 176.870 0.078 0.000 1.094 245 L CA 1.405 56.266 54.840 0.035 0.000 0.763 245 L CB -0.341 41.732 42.059 0.024 0.000 0.908 245 L HN 0.552 nan 8.230 nan 0.000 0.437 246 G N -0.467 108.388 108.800 0.091 0.000 2.394 246 G HA2 -0.179 3.782 3.960 0.002 0.000 0.215 246 G HA3 -0.179 3.782 3.960 0.002 0.000 0.215 246 G C 1.785 176.791 174.900 0.177 0.000 1.165 246 G CA 0.707 45.902 45.100 0.158 0.000 0.784 246 G HN 0.434 nan 8.290 nan 0.000 0.535 247 A N 0.891 123.774 122.820 0.104 0.000 1.902 247 A HA 0.074 4.395 4.320 0.002 0.000 0.217 247 A C 2.351 179.981 177.584 0.077 0.000 1.181 247 A CA 1.182 53.271 52.037 0.086 0.000 0.623 247 A CB -0.359 18.703 19.000 0.102 0.000 0.818 247 A HN 0.360 nan 8.150 nan 0.000 0.443 248 I N -0.420 120.196 120.570 0.077 0.000 2.493 248 I HA -0.222 3.949 4.170 0.002 0.000 0.254 248 I C 2.291 178.466 176.117 0.096 0.000 1.160 248 I CA 1.242 62.583 61.300 0.067 0.000 1.445 248 I CB -0.348 37.679 38.000 0.045 0.000 1.086 248 I HN 0.433 nan 8.210 nan 0.000 0.433 249 E N 0.904 121.201 120.200 0.163 0.000 2.152 249 E HA -0.132 4.219 4.350 0.002 0.000 0.192 249 E C 2.351 179.139 176.600 0.312 0.000 0.983 249 E CA 1.060 57.617 56.400 0.262 0.000 0.818 249 E CB -0.062 29.845 29.700 0.345 0.000 0.758 249 E HN 0.510 nan 8.360 nan 0.000 0.467 250 A N 1.036 123.914 122.820 0.097 0.000 1.897 250 A HA -0.091 4.230 4.320 0.002 0.000 0.215 250 A C 2.147 179.683 177.584 -0.081 0.000 1.181 250 A CA 0.732 52.608 52.037 -0.268 0.000 0.620 250 A CB -0.498 18.217 19.000 -0.475 0.000 0.821 250 A HN 0.103 nan 8.150 nan 0.000 0.443 251 L N -0.838 120.381 121.223 -0.008 0.000 2.017 251 L HA -0.197 4.144 4.340 0.002 0.000 0.208 251 L C 2.783 179.670 176.870 0.029 0.000 1.073 251 L CA 1.868 56.718 54.840 0.016 0.000 0.745 251 L CB -0.512 41.567 42.059 0.034 0.000 0.894 251 L HN 0.475 nan 8.230 nan 0.000 0.432 252 R N 0.557 121.087 120.500 0.051 0.000 2.105 252 R HA -0.193 4.148 4.340 0.002 0.000 0.239 252 R C 2.220 178.555 176.300 0.058 0.000 1.135 252 R CA 1.484 57.618 56.100 0.056 0.000 0.967 252 R CB -0.233 30.110 30.300 0.071 0.000 0.861 252 R HN 0.353 nan 8.270 nan 0.000 0.442 253 A N 0.379 123.243 122.820 0.073 0.000 2.067 253 A HA -0.107 4.214 4.320 0.002 0.000 0.219 253 A C 1.246 178.850 177.584 0.034 0.000 1.158 253 A CA 1.321 53.401 52.037 0.072 0.000 0.661 253 A CB -0.059 19.006 19.000 0.108 0.000 0.801 253 A HN 0.511 nan 8.150 nan 0.000 0.452 254 E N -1.429 118.781 120.200 0.017 0.000 2.548 254 E HA 0.348 4.699 4.350 0.002 0.000 0.206 254 E C 0.731 177.342 176.600 0.017 0.000 1.005 254 E CA 0.194 56.601 56.400 0.011 0.000 0.951 254 E CB 0.267 29.966 29.700 -0.002 0.000 1.035 254 E HN 0.581 nan 8.360 nan 0.000 0.470 255 G N 1.454 110.268 108.800 0.023 0.000 2.273 255 G HA2 -0.280 3.681 3.960 0.002 0.000 0.280 255 G HA3 -0.280 3.681 3.960 0.002 0.000 0.280 255 G C 0.472 175.385 174.900 0.021 0.000 1.047 255 G CA 0.404 45.517 45.100 0.022 0.000 0.869 255 G HN 0.367 nan 8.290 nan 0.000 0.502 256 L N -0.809 120.428 121.223 0.023 0.000 3.086 256 L HA 0.470 4.811 4.340 0.002 0.000 0.274 256 L C 1.705 178.591 176.870 0.026 0.000 1.184 256 L CA 0.130 54.985 54.840 0.024 0.000 1.002 256 L CB 0.378 42.453 42.059 0.027 0.000 1.383 256 L HN 0.442 nan 8.230 nan 0.000 0.582 257 A N 0.534 123.370 122.820 0.027 0.000 2.545 257 A HA 0.402 4.723 4.320 0.002 0.000 0.253 257 A C 1.416 179.012 177.584 0.020 0.000 1.074 257 A CA 1.042 53.095 52.037 0.027 0.000 0.760 257 A CB -0.386 18.632 19.000 0.030 0.000 1.005 257 A HN 0.629 nan 8.150 nan 0.000 0.506 258 G N 1.653 110.464 108.800 0.018 0.000 2.213 258 G HA2 -0.265 3.696 3.960 0.002 0.000 0.236 258 G HA3 -0.265 3.696 3.960 0.002 0.000 0.236 258 G C 0.761 175.670 174.900 0.015 0.000 0.991 258 G CA 0.681 45.788 45.100 0.013 0.000 0.629 258 G HN 0.725 nan 8.290 nan 0.000 0.517 259 Q N -0.624 119.188 119.800 0.019 0.000 2.392 259 Q HA 0.431 4.772 4.340 0.002 0.000 0.219 259 Q C 0.679 176.693 176.000 0.024 0.000 0.895 259 Q CA 0.382 56.197 55.803 0.020 0.000 0.929 259 Q CB 0.822 29.572 28.738 0.020 0.000 1.077 259 Q HN 0.611 nan 8.270 nan 0.000 0.532 260 I N 3.287 123.874 120.570 0.027 0.000 2.382 260 I HA 0.271 4.442 4.170 0.002 0.000 0.286 260 I C -2.285 173.851 176.117 0.032 0.000 1.002 260 I CA -2.465 58.854 61.300 0.032 0.000 1.135 260 I CB 1.758 39.782 38.000 0.039 0.000 1.288 260 I HN -0.127 nan 8.210 nan 0.000 0.448 261 P HA 0.151 nan 4.420 nan 0.000 0.271 261 P C -0.839 176.480 177.300 0.032 0.000 1.216 261 P CA 0.029 63.145 63.100 0.027 0.000 0.771 261 P CB 1.501 33.221 31.700 0.033 0.000 0.864 262 V N 2.724 122.646 119.914 0.013 0.000 2.876 262 V HA 0.611 4.732 4.120 0.002 0.000 0.312 262 V C 0.383 176.455 176.094 -0.036 0.000 1.085 262 V CA -0.528 61.777 62.300 0.008 0.000 0.945 262 V CB 2.206 34.035 31.823 0.010 0.000 1.017 262 V HN 0.798 nan 8.190 nan 0.000 0.428 263 T N -0.041 114.472 114.554 -0.069 0.000 2.906 263 T HA 0.931 5.283 4.350 0.002 0.000 0.295 263 T C -0.175 174.373 174.700 -0.253 0.000 1.075 263 T CA -0.245 61.766 62.100 -0.149 0.000 1.005 263 T CB 2.156 70.948 68.868 -0.127 0.000 1.136 263 T HN 1.222 nan 8.240 nan 0.000 0.498 267 G N 1.913 110.515 108.800 -0.330 0.000 2.198 267 G HA2 -0.240 3.721 3.960 0.002 0.000 0.257 267 G HA3 -0.240 3.721 3.960 0.002 0.000 0.257 267 G C 0.452 175.273 174.900 -0.132 0.000 1.042 267 G CA 1.009 45.957 45.100 -0.253 0.000 0.791 267 G HN 0.631 nan 8.290 nan 0.000 0.502 268 T N -2.720 111.783 114.554 -0.084 0.000 2.898 268 T HA 0.437 4.788 4.350 0.002 0.000 0.301 268 T C 1.496 176.166 174.700 -0.049 0.000 1.049 268 T CA 0.755 62.834 62.100 -0.034 0.000 1.095 268 T CB 1.565 70.434 68.868 0.002 0.000 0.976 268 T HN 0.644 nan 8.240 nan 0.000 0.539 269 Q N 2.309 122.089 119.800 -0.034 0.000 2.096 269 Q HA -0.091 4.250 4.340 0.002 0.000 0.208 269 Q C -0.922 175.055 176.000 -0.037 0.000 0.993 269 Q CA 2.405 58.185 55.803 -0.038 0.000 0.862 269 Q CB -1.824 26.898 28.738 -0.026 0.000 0.915 269 Q HN 0.644 nan 8.270 nan 0.000 0.416 270 P HA -0.018 nan 4.420 nan 0.000 0.218 270 P C 1.138 178.416 177.300 -0.036 0.000 1.149 270 P CA 1.901 64.988 63.100 -0.022 0.000 0.817 270 P CB -0.468 31.228 31.700 -0.006 0.000 0.785 271 G N -0.243 108.526 108.800 -0.051 0.000 2.402 271 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 271 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 271 G C 1.455 176.301 174.900 -0.091 0.000 1.162 271 G CA 0.377 45.431 45.100 -0.077 0.000 0.777 271 G HN 0.213 nan 8.290 nan 0.000 0.539 272 L N 0.358 121.526 121.223 -0.091 0.000 2.083 272 L HA -0.086 4.256 4.340 0.002 0.000 0.209 272 L C 2.968 179.794 176.870 -0.074 0.000 1.083 272 L CA 0.414 55.197 54.840 -0.096 0.000 0.752 272 L CB -0.495 41.510 42.059 -0.090 0.000 0.899 272 L HN 0.080 nan 8.230 nan 0.000 0.433 273 V N 0.217 120.097 119.914 -0.056 0.000 2.343 273 V HA -0.290 3.831 4.120 0.002 0.000 0.247 273 V C 2.761 178.830 176.094 -0.041 0.000 1.051 273 V CA 1.844 64.119 62.300 -0.043 0.000 1.036 273 V CB -0.880 30.925 31.823 -0.031 0.000 0.654 273 V HN 0.489 nan 8.190 nan 0.000 0.451 274 A N -0.393 122.401 122.820 -0.043 0.000 2.019 274 A HA -0.136 4.185 4.320 0.002 0.000 0.219 274 A C 2.166 179.720 177.584 -0.050 0.000 1.164 274 A CA 1.668 53.682 52.037 -0.039 0.000 0.644 274 A CB -0.497 18.481 19.000 -0.038 0.000 0.805 274 A HN 0.537 nan 8.150 nan 0.000 0.449 275 I N -0.880 119.647 120.570 -0.070 0.000 2.286 275 I HA -0.180 3.991 4.170 0.002 0.000 0.245 275 I C 2.495 178.575 176.117 -0.063 0.000 1.104 275 I CA 1.346 62.597 61.300 -0.081 0.000 1.397 275 I CB -0.227 37.703 38.000 -0.117 0.000 1.072 275 I HN 0.291 nan 8.210 nan 0.000 0.417 276 K N 1.088 121.454 120.400 -0.057 0.000 2.283 276 K HA -0.135 4.186 4.320 0.002 0.000 0.202 276 K C 1.977 178.558 176.600 -0.032 0.000 1.048 276 K CA 1.661 57.921 56.287 -0.044 0.000 0.948 276 K CB 0.045 32.520 32.500 -0.042 0.000 0.742 276 K HN 0.369 nan 8.250 nan 0.000 0.458 277 S N -1.242 114.440 115.700 -0.030 0.000 2.593 277 S HA 0.123 4.594 4.470 0.002 0.000 0.217 277 S C 1.215 175.805 174.600 -0.017 0.000 0.966 277 S CA 0.466 58.654 58.200 -0.020 0.000 0.914 277 S CB 0.283 63.473 63.200 -0.016 0.000 0.776 277 S HN 0.444 nan 8.310 nan 0.000 0.523 278 G N 1.246 110.032 108.800 -0.023 0.000 2.162 278 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 278 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 278 G C 0.559 175.450 174.900 -0.015 0.000 0.976 278 G CA 0.509 45.598 45.100 -0.018 0.000 0.655 278 G HN 0.588 nan 8.290 nan 0.000 0.533 279 E N -1.280 118.910 120.200 -0.017 0.000 2.250 279 E HA 0.257 4.608 4.350 0.002 0.000 0.192 279 E C 0.725 177.314 176.600 -0.019 0.000 0.986 279 E CA 0.284 56.678 56.400 -0.010 0.000 0.849 279 E CB 0.400 30.097 29.700 -0.004 0.000 0.797 279 E HN 0.406 nan 8.360 nan 0.000 0.482 280 L N 0.748 121.948 121.223 -0.038 0.000 2.333 280 L HA 0.119 4.460 4.340 0.002 0.000 0.280 280 L C 0.575 177.402 176.870 -0.071 0.000 1.004 280 L CA -0.374 54.430 54.840 -0.059 0.000 0.820 280 L CB 1.811 43.821 42.059 -0.082 0.000 1.247 280 L HN -0.133 nan 8.230 nan 0.000 0.416 281 V N 2.159 122.034 119.914 -0.066 0.000 3.235 281 V HA 0.701 4.822 4.120 0.002 0.000 0.259 281 V C 0.607 176.631 176.094 -0.118 0.000 1.133 281 V CA 0.882 63.143 62.300 -0.064 0.000 1.128 281 V CB -0.692 31.116 31.823 -0.025 0.000 0.757 281 V HN 0.904 nan 8.190 nan 0.000 0.469 282 A N -1.213 121.502 122.820 -0.175 0.000 2.597 282 A HA 0.786 5.107 4.320 0.002 0.000 0.292 282 A C -0.630 176.738 177.584 -0.361 0.000 1.057 282 A CA 0.286 52.123 52.037 -0.333 0.000 0.674 282 A CB 1.272 20.077 19.000 -0.325 0.000 1.278 282 A HN 0.639 nan 8.150 nan 0.000 0.416 283 S N -1.113 114.272 115.700 -0.525 0.000 2.727 283 S HA 0.795 5.266 4.470 0.002 0.000 0.278 283 S C -1.919 172.334 174.600 -0.578 0.000 1.186 283 S CA -0.057 57.868 58.200 -0.457 0.000 0.836 283 S CB 1.610 64.587 63.200 -0.372 0.000 1.186 283 S HN 1.676 nan 8.310 nan 0.000 0.499 284 V N 2.552 122.090 119.914 -0.626 0.000 2.623 284 V HA 0.446 4.567 4.120 0.002 0.000 0.304 284 V C -1.332 174.133 176.094 -1.049 0.000 1.054 284 V CA -0.771 61.047 62.300 -0.803 0.000 0.882 284 V CB 1.761 32.993 31.823 -0.985 0.000 1.002 284 V HN 0.872 nan 8.190 nan 0.000 0.424 285 D N 3.137 123.114 120.400 -0.704 0.000 2.347 285 D HA 0.279 4.920 4.640 0.002 0.000 0.235 285 D C 0.332 176.396 176.300 -0.394 0.000 1.149 285 D CA -0.159 53.540 54.000 -0.502 0.000 0.850 285 D CB 0.925 41.571 40.800 -0.255 0.000 1.061 285 D HN 0.576 nan 8.370 nan 0.000 0.487 286 W N 1.705 122.894 121.300 -0.185 0.000 3.077 286 W HA 0.094 4.755 4.660 0.002 0.000 0.266 286 W C 0.521 177.092 176.519 0.087 0.000 1.300 286 W CA -0.739 56.423 57.345 -0.304 0.000 1.586 286 W CB 0.342 29.662 29.460 -0.233 0.000 1.103 286 W HN 0.331 nan 8.180 nan 0.000 0.652 287 D N -0.023 120.552 120.400 0.292 0.000 2.990 287 D HA -0.157 4.485 4.640 0.002 0.000 0.245 287 D C -1.204 175.363 176.300 0.445 0.000 1.120 287 D CA 0.695 54.889 54.000 0.324 0.000 0.838 287 D CB -0.303 40.689 40.800 0.319 0.000 1.000 287 D HN 0.085 nan 8.370 nan 0.000 0.420 288 P HA -0.209 nan 4.420 nan 0.000 0.216 288 P C 1.716 179.175 177.300 0.265 0.000 1.150 288 P CA 0.780 63.974 63.100 0.158 0.000 0.837 288 P CB -0.172 31.274 31.700 -0.424 0.000 0.786 289 F N 0.014 120.041 119.950 0.127 0.000 2.043 289 F HA -0.206 4.327 4.527 0.009 0.000 0.297 289 F C 2.529 178.495 175.800 0.277 0.000 1.121 289 F CA 1.864 59.949 58.000 0.141 0.000 1.199 289 F CB -1.134 37.950 39.000 0.140 0.000 0.968 289 F HN -0.119 nan 8.300 nan 0.000 0.478 290 W N 1.148 122.706 121.300 0.430 0.000 2.335 290 W HA -0.223 4.444 4.660 0.011 0.000 0.311 290 W C 2.063 178.734 176.519 0.253 0.000 1.213 290 W CA 2.262 59.831 57.345 0.374 0.000 1.274 290 W CB -0.670 28.948 29.460 0.263 0.000 1.148 290 W HN 0.117 nan 8.180 nan 0.000 0.498 291 L N 0.471 121.812 121.223 0.197 0.000 2.042 291 L HA -0.175 4.166 4.340 0.002 0.000 0.210 291 L C 2.718 179.430 176.870 -0.263 0.000 1.076 291 L CA 1.717 56.533 54.840 -0.040 0.000 0.749 291 L CB -1.487 40.807 42.059 0.392 0.000 0.893 291 L HN 0.255 nan 8.230 nan 0.000 0.432 292 G N -0.895 107.630 108.800 -0.457 0.000 2.422 292 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 292 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 292 G C 1.500 175.879 174.900 -0.868 0.000 1.146 292 G CA 0.803 45.231 45.100 -1.119 0.000 0.769 292 G HN 0.516 nan 8.290 nan 0.000 0.547 293 G N 0.454 108.739 108.800 -0.858 0.000 2.441 293 G HA2 0.013 3.975 3.960 0.002 0.000 0.212 293 G HA3 0.013 3.975 3.960 0.002 0.000 0.212 293 G C 1.659 175.809 174.900 -1.250 0.000 1.164 293 G CA 0.628 44.907 45.100 -1.367 0.000 0.811 293 G HN 0.297 nan 8.290 nan 0.000 0.535 294 I N 2.113 122.198 120.570 -0.810 0.000 2.226 294 I HA -0.007 4.165 4.170 0.002 0.000 0.245 294 I C 2.807 178.523 176.117 -0.668 0.000 1.100 294 I CA 1.388 62.249 61.300 -0.733 0.000 1.374 294 I CB -0.620 36.707 38.000 -1.121 0.000 1.057 294 I HN 0.125 nan 8.210 nan 0.000 0.413 295 G N 0.291 108.739 108.800 -0.586 0.000 2.476 295 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 295 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 295 G C 1.705 176.381 174.900 -0.373 0.000 1.164 295 G CA 1.217 46.094 45.100 -0.371 0.000 0.768 295 G HN 0.445 nan 8.290 nan 0.000 0.560 296 L N 0.447 121.354 121.223 -0.526 0.000 2.093 296 L HA 0.048 4.389 4.340 0.002 0.000 0.208 296 L C 2.276 178.744 176.870 -0.669 0.000 1.085 296 L CA 0.241 54.792 54.840 -0.482 0.000 0.755 296 L CB -0.561 41.237 42.059 -0.436 0.000 0.904 296 L HN 0.268 nan 8.230 nan 0.000 0.435 300 L N 1.499 122.669 121.223 -0.088 0.000 2.093 300 L HA 0.217 4.558 4.340 0.002 0.000 0.208 300 L C 2.559 179.372 176.870 -0.095 0.000 1.085 300 L CA 2.391 57.195 54.840 -0.060 0.000 0.755 300 L CB -0.478 41.631 42.059 0.084 0.000 0.904 300 L HN 0.360 nan 8.230 nan 0.000 0.435 301 Q N -1.021 118.737 119.800 -0.070 0.000 2.224 301 Q HA -0.085 4.256 4.340 0.002 0.000 0.203 301 Q C 2.150 178.097 176.000 -0.089 0.000 0.970 301 Q CA 1.151 56.921 55.803 -0.054 0.000 0.865 301 Q CB -0.149 28.575 28.738 -0.024 0.000 0.922 301 Q HN 0.681 nan 8.270 nan 0.000 0.445 302 A N 1.556 124.295 122.820 -0.135 0.000 1.872 302 A HA -0.171 4.150 4.320 0.002 0.000 0.214 302 A C 2.009 179.341 177.584 -0.420 0.000 1.187 302 A CA 1.317 53.260 52.037 -0.156 0.000 0.614 302 A CB -0.323 18.653 19.000 -0.041 0.000 0.826 302 A HN 0.169 nan 8.150 nan 0.000 0.442 303 K N 0.099 120.036 120.400 -0.772 0.000 2.097 303 K HA -0.154 4.167 4.320 0.002 0.000 0.206 303 K C 1.329 177.726 176.600 -0.338 0.000 1.049 303 K CA 1.648 57.375 56.287 -0.934 0.000 0.933 303 K CB -0.143 31.920 32.500 -0.729 0.000 0.717 303 K HN 0.595 nan 8.250 nan 0.000 0.442 304 E N 0.463 120.540 120.200 -0.206 0.000 2.502 304 E HA -0.014 4.337 4.350 0.002 0.000 0.194 304 E C -0.490 176.075 176.600 -0.058 0.000 1.062 304 E CA 0.057 56.401 56.400 -0.094 0.000 0.867 304 E CB 0.252 29.918 29.700 -0.057 0.000 0.888 304 E HN 0.204 nan 8.360 nan 0.000 0.510 305 K N -0.018 120.339 120.400 -0.072 0.000 3.069 305 K HA -0.270 4.051 4.320 0.002 0.000 0.267 305 K C 0.508 177.108 176.600 0.001 0.000 1.082 305 K CA 0.654 56.930 56.287 -0.018 0.000 0.782 305 K CB -1.163 31.340 32.500 0.005 0.000 1.230 305 K HN 0.141 nan 8.250 nan 0.000 0.488 306 K N 0.454 120.851 120.400 -0.005 0.000 2.305 306 K HA 0.061 4.382 4.320 0.002 0.000 0.199 306 K C 1.156 177.778 176.600 0.037 0.000 1.047 306 K CA 0.960 57.256 56.287 0.015 0.000 0.976 306 K CB 0.030 32.537 32.500 0.012 0.000 0.765 306 K HN 0.454 nan 8.250 nan 0.000 0.474 307 I N -2.401 118.194 120.570 0.043 0.000 2.608 307 I HA 0.322 4.493 4.170 0.002 0.000 0.295 307 I C -0.934 175.228 176.117 0.074 0.000 1.049 307 I CA -0.975 60.372 61.300 0.078 0.000 1.063 307 I CB 1.953 40.025 38.000 0.119 0.000 1.248 307 I HN -0.264 nan 8.210 nan 0.000 0.424 308 D N 5.246 125.691 120.400 0.076 0.000 2.639 308 D HA 0.182 4.823 4.640 0.002 0.000 0.233 308 D C 1.080 177.425 176.300 0.075 0.000 1.161 308 D CA -0.339 53.702 54.000 0.067 0.000 1.003 308 D CB 0.725 41.555 40.800 0.050 0.000 1.034 308 D HN 0.568 nan 8.370 nan 0.000 0.514 309 L N 2.746 124.027 121.223 0.098 0.000 2.058 309 L HA -0.302 4.039 4.340 0.002 0.000 0.226 309 L C 2.504 179.429 176.870 0.092 0.000 1.089 309 L CA 2.285 57.192 54.840 0.111 0.000 0.799 309 L CB -1.022 41.125 42.059 0.148 0.000 0.900 309 L HN 0.432 nan 8.230 nan 0.000 0.442 310 A N -2.072 120.799 122.820 0.084 0.000 2.032 310 A HA -0.201 4.120 4.320 0.002 0.000 0.221 310 A C 2.033 179.636 177.584 0.033 0.000 1.165 310 A CA 2.229 54.306 52.037 0.065 0.000 0.645 310 A CB -0.821 18.213 19.000 0.058 0.000 0.807 310 A HN 0.543 nan 8.150 nan 0.000 0.453 311 T N -0.779 113.790 114.554 0.025 0.000 3.069 311 T HA 0.385 4.736 4.350 0.002 0.000 0.252 311 T C 0.108 174.795 174.700 -0.022 0.000 1.053 311 T CA -0.353 61.747 62.100 -0.001 0.000 0.964 311 T CB -0.125 68.746 68.868 0.004 0.000 1.005 311 T HN 0.096 nan 8.240 nan 0.000 0.532 312 L N 2.459 123.673 121.223 -0.016 0.000 2.417 312 L HA 0.385 4.726 4.340 0.002 0.000 0.268 312 L C -1.996 174.825 176.870 -0.082 0.000 1.158 312 L CA -2.009 52.794 54.840 -0.063 0.000 0.819 312 L CB -0.255 41.772 42.059 -0.053 0.000 1.112 312 L HN -0.055 nan 8.230 nan 0.000 0.458 313 P HA 0.134 nan 4.420 nan 0.000 0.272 313 P C 0.204 177.444 177.300 -0.100 0.000 1.240 313 P CA -0.447 62.582 63.100 -0.119 0.000 0.791 313 P CB 0.556 32.183 31.700 -0.122 0.000 0.978 314 K N 1.273 121.593 120.400 -0.134 0.000 2.097 314 K HA -0.130 4.191 4.320 0.002 0.000 0.206 314 K C 1.118 177.744 176.600 0.043 0.000 1.049 314 K CA 1.612 57.839 56.287 -0.100 0.000 0.933 314 K CB -0.831 31.489 32.500 -0.301 0.000 0.717 314 K HN 0.620 nan 8.250 nan 0.000 0.442 315 D N 0.576 120.964 120.400 -0.020 0.000 2.392 315 D HA -0.151 4.490 4.640 0.002 0.000 0.228 315 D C 1.229 177.528 176.300 -0.001 0.000 1.003 315 D CA 0.560 54.559 54.000 -0.003 0.000 0.917 315 D CB -0.119 40.669 40.800 -0.020 0.000 0.890 315 D HN 0.203 nan 8.370 nan 0.000 0.532 316 R N -0.643 119.834 120.500 -0.039 0.000 2.365 316 R HA 0.246 4.587 4.340 0.002 0.000 0.223 316 R C 1.871 178.202 176.300 0.052 0.000 0.899 316 R CA -0.381 55.666 56.100 -0.087 0.000 1.059 316 R CB 0.641 30.673 30.300 -0.447 0.000 1.086 316 R HN -0.054 nan 8.270 nan 0.000 0.522 317 R N 0.649 121.214 120.500 0.108 0.000 2.142 317 R HA 0.174 4.515 4.340 0.002 0.000 0.204 317 R C -0.034 176.334 176.300 0.114 0.000 1.059 317 R CA 0.833 57.028 56.100 0.158 0.000 1.055 317 R CB 0.634 31.140 30.300 0.344 0.000 0.976 317 R HN 0.130 nan 8.270 nan 0.000 0.483 318 E N 1.121 121.425 120.200 0.173 0.000 2.267 318 E HA 0.277 4.629 4.350 0.002 0.000 0.248 318 E C -1.194 175.434 176.600 0.046 0.000 0.899 318 E CA -0.165 56.308 56.400 0.121 0.000 0.764 318 E CB 1.957 31.768 29.700 0.184 0.000 1.227 318 E HN -0.043 nan 8.360 nan 0.000 0.421 319 S N 2.464 118.165 115.700 0.002 0.000 2.532 319 S HA 0.490 4.961 4.470 0.002 0.000 0.301 319 S C -0.516 174.092 174.600 0.013 0.000 1.083 319 S CA -0.657 57.540 58.200 -0.006 0.000 1.025 319 S CB 1.250 64.479 63.200 0.048 0.000 1.056 319 S HN 0.350 nan 8.310 nan 0.000 0.494 320 F N 1.305 121.201 119.950 -0.089 0.000 2.415 320 F HA 0.369 4.896 4.527 0.001 0.000 0.348 320 F C 0.252 175.941 175.800 -0.186 0.000 1.119 320 F CA -0.896 57.023 58.000 -0.135 0.000 1.069 320 F CB 0.918 39.908 39.000 -0.017 0.000 1.124 320 F HN 0.467 nan 8.300 nan 0.000 0.472 321 C N 1.489 120.609 119.300 -0.300 0.000 2.345 321 C HA 0.434 4.895 4.460 0.002 0.000 0.370 321 C C 0.303 175.249 174.990 -0.073 0.000 1.209 321 C CA -0.620 58.210 59.018 -0.314 0.000 2.133 321 C CB 1.417 28.816 27.740 -0.569 0.000 2.293 321 C HN 0.674 nan 8.230 nan 0.000 0.544 322 T N 1.890 116.486 114.554 0.071 0.000 2.832 322 T HA 0.539 4.890 4.350 0.002 0.000 0.296 322 T C 0.189 175.104 174.700 0.358 0.000 0.968 322 T CA 0.074 62.308 62.100 0.222 0.000 1.107 322 T CB 0.727 69.658 68.868 0.104 0.000 0.916 322 T HN 0.915 nan 8.240 nan 0.000 0.517 323 A N 2.756 125.827 122.820 0.418 0.000 2.387 323 A HA 0.823 5.144 4.320 0.002 0.000 0.298 323 A C -0.108 177.526 177.584 0.083 0.000 1.165 323 A CA -0.856 51.302 52.037 0.202 0.000 0.814 323 A CB 1.225 20.163 19.000 -0.103 0.000 1.357 323 A HN 0.666 nan 8.150 nan 0.000 0.443 324 T N 1.091 115.614 114.554 -0.050 0.000 2.791 324 T HA 0.430 4.781 4.350 0.002 0.000 0.288 324 T C -0.673 174.008 174.700 -0.032 0.000 0.999 324 T CA -0.017 62.079 62.100 -0.006 0.000 0.952 324 T CB 0.221 69.060 68.868 -0.049 0.000 0.938 324 T HN 0.420 nan 8.240 nan 0.000 0.444 325 F N 4.345 124.264 119.950 -0.053 0.000 2.495 325 F HA 0.466 4.994 4.527 0.002 0.000 0.365 325 F C 0.046 175.794 175.800 -0.086 0.000 1.090 325 F CA -0.407 57.554 58.000 -0.064 0.000 1.235 325 F CB 0.511 39.531 39.000 0.034 0.000 1.119 325 F HN 0.324 nan 8.300 nan 0.000 0.562 326 V N 6.583 126.116 119.914 -0.635 0.000 2.604 326 V HA 0.721 4.842 4.120 0.002 0.000 0.305 326 V C -0.686 175.084 176.094 -0.540 0.000 1.043 326 V CA 0.146 62.181 62.300 -0.441 0.000 0.888 326 V CB 1.880 33.509 31.823 -0.323 0.000 0.995 326 V HN 1.010 nan 8.190 nan 0.000 0.429 327 T N 3.791 118.167 114.554 -0.297 0.000 2.754 327 T HA 0.346 4.697 4.350 0.002 0.000 0.296 327 T C 0.735 175.366 174.700 -0.115 0.000 1.205 327 T CA -0.382 61.593 62.100 -0.209 0.000 1.009 327 T CB 2.034 70.836 68.868 -0.110 0.000 1.368 327 T HN 0.721 nan 8.240 nan 0.000 0.509 328 K N 0.144 120.498 120.400 -0.077 0.000 2.211 328 K HA -0.104 4.217 4.320 0.002 0.000 0.204 328 K C 2.096 178.674 176.600 -0.037 0.000 1.047 328 K CA 2.050 58.305 56.287 -0.053 0.000 0.935 328 K CB -0.347 32.132 32.500 -0.036 0.000 0.728 328 K HN 0.776 nan 8.250 nan 0.000 0.452 329 T N -0.123 114.417 114.554 -0.023 0.000 2.915 329 T HA -0.101 4.251 4.350 0.002 0.000 0.269 329 T C 1.259 175.950 174.700 -0.016 0.000 1.071 329 T CA 1.297 63.392 62.100 -0.009 0.000 1.132 329 T CB -0.119 68.757 68.868 0.013 0.000 0.878 329 T HN 0.212 nan 8.240 nan 0.000 0.479 330 N N 0.473 119.156 118.700 -0.029 0.000 2.170 330 N HA 0.114 4.855 4.740 0.002 0.000 0.222 330 N C 1.414 176.889 175.510 -0.058 0.000 1.218 330 N CA 0.141 53.171 53.050 -0.035 0.000 0.889 330 N CB 0.117 38.591 38.487 -0.022 0.000 1.083 330 N HN 0.285 nan 8.380 nan 0.000 0.520 331 V N 1.068 120.940 119.914 -0.070 0.000 2.332 331 V HA -0.233 3.888 4.120 0.002 0.000 0.248 331 V C 2.552 178.604 176.094 -0.070 0.000 1.055 331 V CA 2.135 64.385 62.300 -0.085 0.000 1.038 331 V CB -0.391 31.380 31.823 -0.087 0.000 0.651 331 V HN 0.354 nan 8.190 nan 0.000 0.450 332 Q N -0.403 119.365 119.800 -0.054 0.000 2.135 332 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 332 Q C 1.943 177.912 176.000 -0.051 0.000 0.981 332 Q CA 2.361 58.135 55.803 -0.048 0.000 0.856 332 Q CB -0.433 28.282 28.738 -0.038 0.000 0.902 332 Q HN 0.727 nan 8.270 nan 0.000 0.425 333 D N -0.432 119.937 120.400 -0.050 0.000 2.144 333 D HA -0.098 4.543 4.640 0.002 0.000 0.200 333 D C 2.020 178.282 176.300 -0.063 0.000 0.978 333 D CA 0.994 54.963 54.000 -0.051 0.000 0.833 333 D CB 0.110 40.883 40.800 -0.044 0.000 0.961 333 D HN 0.131 nan 8.370 nan 0.000 0.470 334 V N 1.451 121.321 119.914 -0.072 0.000 2.427 334 V HA -0.179 3.942 4.120 0.002 0.000 0.248 334 V C 2.556 178.600 176.094 -0.084 0.000 1.051 334 V CA 0.882 63.132 62.300 -0.085 0.000 1.048 334 V CB -0.258 31.502 31.823 -0.105 0.000 0.666 334 V HN 0.164 nan 8.190 nan 0.000 0.456 335 I N 0.713 121.236 120.570 -0.078 0.000 2.163 335 I HA -0.266 3.905 4.170 0.002 0.000 0.243 335 I C 2.682 178.755 176.117 -0.072 0.000 1.085 335 I CA 1.640 62.897 61.300 -0.072 0.000 1.347 335 I CB -0.581 37.382 38.000 -0.062 0.000 1.044 335 I HN 0.304 nan 8.210 nan 0.000 0.408 336 A N 0.441 123.221 122.820 -0.067 0.000 1.972 336 A HA -0.244 4.077 4.320 0.002 0.000 0.219 336 A C 2.418 179.952 177.584 -0.083 0.000 1.169 336 A CA 1.597 53.594 52.037 -0.068 0.000 0.635 336 A CB -0.644 18.322 19.000 -0.058 0.000 0.810 336 A HN 0.359 nan 8.150 nan 0.000 0.446 337 R N -0.268 120.179 120.500 -0.088 0.000 2.075 337 R HA 0.001 4.342 4.340 0.002 0.000 0.232 337 R C 1.187 177.405 176.300 -0.136 0.000 1.126 337 R CA 1.088 57.125 56.100 -0.105 0.000 0.963 337 R CB -0.259 29.983 30.300 -0.096 0.000 0.858 337 R HN 0.386 nan 8.270 nan 0.000 0.435 338 A N -0.391 122.355 122.820 -0.124 0.000 3.118 338 A HA 0.494 4.815 4.320 0.002 0.000 0.256 338 A C 0.292 177.795 177.584 -0.136 0.000 1.667 338 A CA 0.537 52.487 52.037 -0.144 0.000 1.338 338 A CB 0.012 18.952 19.000 -0.100 0.000 1.127 338 A HN 0.491 nan 8.150 nan 0.000 0.634 339 A N -0.708 122.019 122.820 -0.155 0.000 2.509 339 A HA 0.355 4.676 4.320 0.002 0.000 0.169 339 A C 0.612 178.120 177.584 -0.126 0.000 1.956 339 A CA 0.691 52.655 52.037 -0.121 0.000 1.166 339 A CB -0.517 18.433 19.000 -0.084 0.000 1.180 339 A HN 1.323 nan 8.150 nan 0.000 0.406 340 S N 1.449 117.059 115.700 -0.151 0.000 2.539 340 S HA 0.489 4.960 4.470 0.002 0.000 0.185 340 S C -3.235 171.261 174.600 -0.174 0.000 1.181 340 S CA -0.669 57.450 58.200 -0.136 0.000 1.216 340 S CB 0.040 63.183 63.200 -0.096 0.000 1.476 340 S HN 0.136 nan 8.310 nan 0.000 0.395 341 P HA 0.262 nan 4.420 nan 0.000 0.276 341 P C -0.815 176.353 177.300 -0.220 0.000 1.253 341 P CA -0.144 62.761 63.100 -0.326 0.000 0.766 341 P CB 0.383 31.638 31.700 -0.741 0.000 0.845 342 K N 2.542 122.838 120.400 -0.174 0.000 2.150 342 K HA 0.355 4.676 4.320 0.002 0.000 0.261 342 K C 0.203 176.665 176.600 -0.231 0.000 1.127 342 K CA -0.416 55.776 56.287 -0.158 0.000 0.989 342 K CB 0.299 32.724 32.500 -0.124 0.000 1.475 342 K HN 0.444 nan 8.250 nan 0.000 0.391 343 A N 3.788 126.416 122.820 -0.320 0.000 2.729 343 A HA -0.050 4.271 4.320 0.002 0.000 0.291 343 A C 0.377 177.425 177.584 -0.893 0.000 1.574 343 A CA 0.182 51.697 52.037 -0.870 0.000 1.194 343 A CB -0.209 18.308 19.000 -0.805 0.000 1.047 343 A HN 0.565 nan 8.150 nan 0.000 0.578 344 E N 1.850 121.736 120.200 -0.523 0.000 2.330 344 E HA -0.052 4.299 4.350 0.002 0.000 0.210 344 E C 0.469 177.091 176.600 0.036 0.000 1.256 344 E CA -0.125 56.173 56.400 -0.170 0.000 1.346 344 E CB -0.318 29.363 29.700 -0.032 0.000 1.308 344 E HN 0.929 nan 8.360 nan 0.000 0.441 345 W N 1.962 123.358 121.300 0.160 0.000 2.290 345 W HA -0.317 4.357 4.660 0.023 0.000 0.311 345 W C 2.079 178.627 176.519 0.047 0.000 1.238 345 W CA 0.930 58.330 57.345 0.093 0.000 1.255 345 W CB -0.524 29.100 29.460 0.273 0.000 1.145 345 W HN 0.304 nan 8.180 nan 0.000 0.506 346 N N 0.382 119.250 118.700 0.280 0.000 2.244 346 N HA -0.166 4.575 4.740 0.002 0.000 0.183 346 N C 0.643 176.196 175.510 0.072 0.000 1.016 346 N CA 1.098 54.240 53.050 0.154 0.000 0.866 346 N CB -1.023 37.536 38.487 0.120 0.000 0.980 346 N HN 0.123 nan 8.380 nan 0.000 0.430 347 N N 1.430 120.176 118.700 0.077 0.000 3.124 347 N HA 0.133 4.874 4.740 0.002 0.000 0.284 347 N C 1.216 176.728 175.510 0.003 0.000 1.209 347 N CA -0.186 52.887 53.050 0.039 0.000 1.149 347 N CB 0.091 38.612 38.487 0.058 0.000 1.434 347 N HN 0.262 nan 8.380 nan 0.000 0.529 348 L N 0.963 122.074 121.223 -0.185 0.000 2.051 348 L HA -0.222 4.120 4.340 0.002 0.000 0.214 348 L C 0.522 177.129 176.870 -0.438 0.000 1.076 348 L CA 1.470 56.047 54.840 -0.439 0.000 0.758 348 L CB -0.430 41.094 42.059 -0.892 0.000 0.890 348 L HN 0.456 nan 8.230 nan 0.000 0.433 349 Y N -1.244 119.139 120.300 0.138 0.000 2.708 349 Y HA 0.415 4.967 4.550 0.003 0.000 0.287 349 Y C 1.727 177.692 175.900 0.109 0.000 1.145 349 Y CA -0.169 58.007 58.100 0.126 0.000 1.249 349 Y CB -0.699 37.810 38.460 0.081 0.000 1.152 349 Y HN -0.018 nan 8.280 nan 0.000 0.532 350 A N 0.559 123.478 122.820 0.166 0.000 2.067 350 A HA -0.064 4.258 4.320 0.002 0.000 0.219 350 A C 1.891 179.494 177.584 0.032 0.000 1.158 350 A CA 1.038 53.128 52.037 0.089 0.000 0.661 350 A CB -0.164 18.863 19.000 0.044 0.000 0.801 350 A HN 0.451 nan 8.150 nan 0.000 0.452 351 R N -0.511 120.012 120.500 0.038 0.000 2.652 351 R HA 0.255 4.597 4.340 0.002 0.000 0.372 351 R C -0.904 175.422 176.300 0.042 0.000 1.104 351 R CA -0.206 55.858 56.100 -0.060 0.000 1.072 351 R CB 0.701 30.771 30.300 -0.383 0.000 1.367 351 R HN 0.214 nan 8.270 nan 0.000 0.577 352 V N 1.593 121.575 119.914 0.113 0.000 2.415 352 V HA 0.099 4.220 4.120 0.002 0.000 0.267 352 V C 1.256 177.403 176.094 0.088 0.000 1.042 352 V CA 0.214 62.584 62.300 0.116 0.000 1.000 352 V CB 0.978 32.889 31.823 0.145 0.000 1.015 352 V HN 0.373 nan 8.190 nan 0.000 0.478 353 A N 4.083 126.961 122.820 0.096 0.000 1.975 353 A HA 0.616 4.937 4.320 0.002 0.000 0.215 353 A C 1.149 178.801 177.584 0.114 0.000 1.170 353 A CA 1.039 53.143 52.037 0.112 0.000 0.656 353 A CB -0.003 19.088 19.000 0.153 0.000 0.821 353 A HN 1.223 nan 8.150 nan 0.000 0.449 354 G N -2.055 106.819 108.800 0.123 0.000 2.320 354 G HA2 0.429 4.390 3.960 0.002 0.000 0.296 354 G HA3 0.429 4.390 3.960 0.002 0.000 0.296 354 G C -3.495 171.425 174.900 0.034 0.000 1.306 354 G CA -0.270 44.879 45.100 0.082 0.000 0.836 354 G HN 0.007 nan 8.290 nan 0.000 0.517 355 P HA 0.425 nan 4.420 nan 0.000 0.276 355 P C 0.618 177.664 177.300 -0.424 0.000 1.252 355 P CA -0.177 62.849 63.100 -0.123 0.000 0.802 355 P CB 1.374 33.037 31.700 -0.061 0.000 1.035 356 V N 0.296 119.853 119.914 -0.594 0.000 2.740 356 V HA 0.321 4.442 4.120 0.002 0.000 0.303 356 V C 0.413 175.927 176.094 -0.967 0.000 1.054 356 V CA -0.345 61.156 62.300 -1.332 0.000 1.106 356 V CB 0.311 31.651 31.823 -0.805 0.000 0.957 356 V HN 0.449 nan 8.190 nan 0.000 0.486 357 V N 2.785 122.091 119.914 -1.014 0.000 2.815 357 V HA 0.768 4.889 4.120 0.002 0.000 0.314 357 V C -1.061 174.798 176.094 -0.392 0.000 1.064 357 V CA -0.902 61.163 62.300 -0.392 0.000 0.952 357 V CB 1.593 33.398 31.823 -0.030 0.000 1.020 357 V HN 0.851 nan 8.190 nan 0.000 0.439 358 Y N 1.514 121.862 120.300 0.080 0.000 2.361 358 Y HA 0.741 5.292 4.550 0.001 0.000 0.337 358 Y C 0.583 176.543 175.900 0.099 0.000 0.965 358 Y CA -0.822 57.342 58.100 0.107 0.000 1.091 358 Y CB 1.835 40.353 38.460 0.097 0.000 1.182 358 Y HN 0.662 nan 8.280 nan 0.000 0.450 359 R N 0.000 120.646 120.500 0.243 0.000 2.786 359 R HA 0.000 4.341 4.340 0.002 0.000 0.208 359 R CA 0.000 56.200 56.100 0.166 0.000 0.921 359 R CB 0.000 30.383 30.300 0.138 0.000 0.687 359 R HN 0.000 nan 8.270 nan 0.000 0.535