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 1x7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MALLEICcYS MEcALTAQQN GADRVELCAA PKEGGLTPSL GVLKSVRQRV DATA SEQUENCE TIPVHPIIRP RGGDFCYSDG EFAAILEDVR TVRELGFPGL VTGVLDVDGN DATA SEQUENCE VDMPRMEKIM AAAGPLAVTF HRAFDMCANP LYTLNNLAEL GIARVLTSGQ DATA SEQUENCE KSDALQGLSK IMELIAHRDA PIIMAGAGVR AENLHHFLDA GVLEVHSSAG DATA SEQUENCE AWQASPMRYR NXXXXXXXXX XXXEYSRYIV DGAAVAEMKG IIERHQAKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 A N 1.555 124.387 122.820 0.021 0.000 2.406 2 A HA 0.604 4.924 4.320 0.001 0.000 0.243 2 A C -0.453 177.129 177.584 -0.003 0.000 1.082 2 A CA -0.395 51.643 52.037 0.001 0.000 0.786 2 A CB 0.403 19.391 19.000 -0.020 0.000 1.029 2 A HN 0.753 nan 8.150 nan 0.000 0.495 3 L N 1.620 122.837 121.223 -0.009 0.000 2.307 3 L HA 0.543 4.884 4.340 0.001 0.000 0.282 3 L C -0.939 175.915 176.870 -0.027 0.000 1.051 3 L CA -0.541 54.289 54.840 -0.017 0.000 0.804 3 L CB 1.145 43.195 42.059 -0.016 0.000 1.197 3 L HN 0.695 nan 8.230 nan 0.000 0.431 4 L N 5.425 126.627 121.223 -0.034 0.000 2.276 4 L HA 0.434 4.774 4.340 0.001 0.000 0.286 4 L C -0.254 176.576 176.870 -0.067 0.000 1.024 4 L CA 0.053 54.864 54.840 -0.048 0.000 0.826 4 L CB 1.104 43.138 42.059 -0.042 0.000 1.211 4 L HN 0.742 nan 8.230 nan 0.000 0.422 5 E N 5.331 125.485 120.200 -0.076 0.000 2.166 5 E HA 0.429 4.779 4.350 0.001 0.000 0.275 5 E C -1.301 175.185 176.600 -0.190 0.000 0.941 5 E CA -0.772 55.568 56.400 -0.100 0.000 0.784 5 E CB 1.148 30.828 29.700 -0.034 0.000 1.115 5 E HN 0.529 nan 8.360 nan 0.000 0.399 6 I N 3.918 124.372 120.570 -0.193 0.000 2.404 6 I HA 0.161 4.331 4.170 0.001 0.000 0.293 6 I C 0.027 175.989 176.117 -0.258 0.000 0.992 6 I CA -0.885 60.269 61.300 -0.243 0.000 1.149 6 I CB 1.069 38.976 38.000 -0.156 0.000 1.315 6 I HN 0.649 nan 8.210 nan 0.000 0.446 7 C N 6.876 125.972 119.300 -0.340 0.000 2.482 7 C HA 0.491 4.951 4.460 0.001 0.000 0.378 7 C C 0.390 175.266 174.990 -0.191 0.000 1.284 7 C CA -0.083 58.797 59.018 -0.230 0.000 1.826 7 C CB -1.036 26.625 27.740 -0.132 0.000 2.473 7 C HN 0.850 nan 8.230 nan 0.000 0.562 8 c N 5.282 123.729 118.600 -0.254 0.000 2.507 8 c HA 0.511 5.081 4.570 0.001 0.000 0.319 8 c C -0.089 173.795 174.090 -0.343 0.000 1.208 8 c CA -0.462 55.748 56.329 -0.198 0.000 1.619 8 c CB 1.163 43.603 42.510 -0.117 0.000 2.230 8 c HN 0.931 nan 8.230 nan 0.000 0.492 9 Y N 1.622 121.917 120.300 -0.009 0.000 2.636 9 Y HA 0.327 4.878 4.550 0.001 0.000 0.260 9 Y C 1.178 177.078 175.900 0.001 0.000 1.177 9 Y CA 0.005 58.114 58.100 0.015 0.000 1.209 9 Y CB 0.179 38.672 38.460 0.054 0.000 1.166 9 Y HN 0.762 nan 8.280 nan 0.000 0.531 10 S N -1.744 113.997 115.700 0.069 0.000 2.595 10 S HA 0.180 4.651 4.470 0.001 0.000 0.270 10 S C 0.335 174.946 174.600 0.019 0.000 1.145 10 S CA -0.920 57.309 58.200 0.047 0.000 0.825 10 S CB 0.947 64.173 63.200 0.044 0.000 1.107 10 S HN 0.038 nan 8.310 nan 0.000 0.461 11 M N 1.197 120.811 119.600 0.022 0.000 2.132 11 M HA -0.023 4.457 4.480 0.001 0.000 0.263 11 M C 1.468 177.771 176.300 0.005 0.000 1.065 11 M CA 2.138 57.450 55.300 0.020 0.000 1.122 11 M CB -1.500 31.115 32.600 0.025 0.000 1.365 11 M HN 0.938 nan 8.290 nan 0.000 0.411 12 E N -0.490 119.710 120.200 0.001 0.000 2.118 12 E HA -0.239 4.112 4.350 0.001 0.000 0.195 12 E C 2.250 178.836 176.600 -0.023 0.000 0.992 12 E CA 1.594 57.988 56.400 -0.010 0.000 0.804 12 E CB -0.473 29.220 29.700 -0.011 0.000 0.741 12 E HN 0.688 nan 8.360 nan 0.000 0.458 13 c N 0.843 119.427 118.600 -0.027 0.000 2.432 13 c HA -0.071 4.499 4.570 0.001 0.000 0.277 13 c C 2.913 176.975 174.090 -0.047 0.000 1.249 13 c CA 1.179 57.480 56.329 -0.048 0.000 1.725 13 c CB -0.949 41.532 42.510 -0.048 0.000 2.028 13 c HN 0.487 nan 8.230 nan 0.000 0.477 14 A N 0.168 122.968 122.820 -0.034 0.000 1.908 14 A HA -0.119 4.202 4.320 0.001 0.000 0.218 14 A C 2.108 179.676 177.584 -0.026 0.000 1.181 14 A CA 1.979 53.998 52.037 -0.030 0.000 0.627 14 A CB -0.874 18.121 19.000 -0.008 0.000 0.818 14 A HN 0.643 nan 8.150 nan 0.000 0.445 15 L N -0.327 120.885 121.223 -0.019 0.000 2.056 15 L HA -0.088 4.252 4.340 0.001 0.000 0.207 15 L C 2.484 179.339 176.870 -0.026 0.000 1.078 15 L CA 2.750 57.579 54.840 -0.019 0.000 0.749 15 L CB -1.133 40.918 42.059 -0.014 0.000 0.901 15 L HN 0.375 nan 8.230 nan 0.000 0.433 16 T N -0.120 114.416 114.554 -0.031 0.000 2.746 16 T HA -0.170 4.181 4.350 0.001 0.000 0.267 16 T C 1.904 176.579 174.700 -0.041 0.000 1.039 16 T CA 1.352 63.430 62.100 -0.036 0.000 1.142 16 T CB -0.503 68.338 68.868 -0.045 0.000 0.866 16 T HN 0.519 nan 8.240 nan 0.000 0.444 17 A N 1.249 124.039 122.820 -0.049 0.000 1.902 17 A HA -0.185 4.135 4.320 0.001 0.000 0.217 17 A C 2.287 179.844 177.584 -0.044 0.000 1.181 17 A CA 1.940 53.944 52.037 -0.054 0.000 0.623 17 A CB -0.787 18.172 19.000 -0.067 0.000 0.818 17 A HN 0.582 nan 8.150 nan 0.000 0.443 18 Q N -0.465 119.313 119.800 -0.037 0.000 2.096 18 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 18 Q C 2.031 178.015 176.000 -0.026 0.000 0.982 18 Q CA 1.918 57.703 55.803 -0.030 0.000 0.850 18 Q CB -0.206 28.517 28.738 -0.024 0.000 0.901 18 Q HN 0.797 nan 8.270 nan 0.000 0.422 19 Q N -0.409 119.377 119.800 -0.024 0.000 2.436 19 Q HA -0.014 4.327 4.340 0.001 0.000 0.209 19 Q C 0.722 176.710 176.000 -0.020 0.000 0.965 19 Q CA 0.529 56.320 55.803 -0.020 0.000 0.910 19 Q CB 0.245 28.971 28.738 -0.019 0.000 0.980 19 Q HN 0.379 nan 8.270 nan 0.000 0.491 20 N N -0.899 117.786 118.700 -0.025 0.000 2.214 20 N HA 0.099 4.839 4.740 0.001 0.000 0.214 20 N C 0.393 175.890 175.510 -0.022 0.000 1.132 20 N CA 0.730 53.767 53.050 -0.023 0.000 0.856 20 N CB 1.680 40.151 38.487 -0.028 0.000 1.020 20 N HN 0.343 nan 8.380 nan 0.000 0.509 21 G N 0.311 109.098 108.800 -0.023 0.000 2.179 21 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 21 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 21 G C 0.264 175.147 174.900 -0.028 0.000 0.990 21 G CA -0.028 45.059 45.100 -0.021 0.000 0.646 21 G HN 0.509 nan 8.290 nan 0.000 0.517 22 A N 0.280 123.078 122.820 -0.037 0.000 2.462 22 A HA 0.529 4.849 4.320 0.001 0.000 0.243 22 A C 1.128 178.685 177.584 -0.045 0.000 1.076 22 A CA 0.904 52.911 52.037 -0.049 0.000 0.773 22 A CB 0.307 19.270 19.000 -0.062 0.000 1.010 22 A HN 0.206 nan 8.150 nan 0.000 0.493 23 D N 0.190 120.560 120.400 -0.050 0.000 2.301 23 D HA 0.089 4.730 4.640 0.001 0.000 0.206 23 D C 0.831 177.090 176.300 -0.068 0.000 0.979 23 D CA 0.932 54.904 54.000 -0.047 0.000 0.874 23 D CB 0.345 41.121 40.800 -0.040 0.000 0.968 23 D HN 0.618 nan 8.370 nan 0.000 0.510 24 R N -0.276 120.169 120.500 -0.091 0.000 2.692 24 R HA 0.460 4.800 4.340 0.001 0.000 0.269 24 R C -2.121 174.102 176.300 -0.128 0.000 1.030 24 R CA -0.531 55.487 56.100 -0.136 0.000 0.882 24 R CB 1.917 32.092 30.300 -0.207 0.000 1.250 24 R HN -0.250 nan 8.270 nan 0.000 0.465 25 V N 1.772 121.606 119.914 -0.133 0.000 2.709 25 V HA 0.350 4.471 4.120 0.001 0.000 0.308 25 V C -0.812 175.229 176.094 -0.089 0.000 1.062 25 V CA -0.726 61.512 62.300 -0.102 0.000 0.901 25 V CB 1.797 33.581 31.823 -0.065 0.000 1.003 25 V HN 0.762 nan 8.190 nan 0.000 0.425 26 E N 3.713 123.869 120.200 -0.073 0.000 2.134 26 E HA 0.479 4.830 4.350 0.001 0.000 0.278 26 E C -1.493 175.045 176.600 -0.103 0.000 0.959 26 E CA -0.719 55.664 56.400 -0.030 0.000 0.783 26 E CB 1.631 31.367 29.700 0.059 0.000 1.095 26 E HN 0.538 nan 8.360 nan 0.000 0.399 27 L N 5.958 127.117 121.223 -0.108 0.000 2.272 27 L HA 0.407 4.748 4.340 0.001 0.000 0.289 27 L C -1.342 175.416 176.870 -0.186 0.000 1.032 27 L CA -0.044 54.703 54.840 -0.154 0.000 0.810 27 L CB 0.624 42.613 42.059 -0.117 0.000 1.205 27 L HN 0.718 nan 8.230 nan 0.000 0.422 28 C N 2.888 122.019 119.300 -0.281 0.000 3.259 28 C HA 1.007 5.468 4.460 0.001 0.000 0.328 28 C C 0.053 175.013 174.990 -0.050 0.000 1.425 28 C CA -0.569 58.319 59.018 -0.216 0.000 1.465 28 C CB 1.313 28.849 27.740 -0.340 0.000 1.890 28 C HN 0.992 nan 8.230 nan 0.000 0.450 29 A N -0.294 122.614 122.820 0.146 0.000 2.532 29 A HA 0.906 5.227 4.320 0.001 0.000 0.290 29 A C -0.173 177.608 177.584 0.328 0.000 1.143 29 A CA 0.205 52.402 52.037 0.266 0.000 0.728 29 A CB 0.532 19.604 19.000 0.120 0.000 1.317 29 A HN 2.790 nan 8.150 nan 0.000 0.414 30 A N 0.569 123.511 122.820 0.202 0.000 2.237 30 A HA -0.049 4.271 4.320 0.001 0.000 0.281 30 A C -1.131 176.458 177.584 0.010 0.000 1.414 30 A CA 0.558 52.642 52.037 0.079 0.000 0.733 30 A CB -1.521 17.522 19.000 0.073 0.000 1.168 30 A HN 0.677 nan 8.150 nan 0.000 0.347 31 P HA -0.176 nan 4.420 nan 0.000 0.218 31 P C 1.187 178.346 177.300 -0.236 0.000 1.149 31 P CA 1.483 64.230 63.100 -0.588 0.000 0.817 31 P CB 0.026 31.084 31.700 -1.069 0.000 0.785 32 K N -0.275 120.038 120.400 -0.145 0.000 2.362 32 K HA -0.072 4.248 4.320 0.001 0.000 0.200 32 K C 1.637 178.215 176.600 -0.037 0.000 1.046 32 K CA 0.768 57.012 56.287 -0.072 0.000 0.952 32 K CB -0.017 32.461 32.500 -0.036 0.000 0.753 32 K HN 0.188 nan 8.250 nan 0.000 0.466 33 E N -0.628 119.563 120.200 -0.015 0.000 2.474 33 E HA 0.037 4.387 4.350 0.001 0.000 0.195 33 E C 0.914 177.525 176.600 0.019 0.000 1.039 33 E CA 0.383 56.785 56.400 0.003 0.000 0.881 33 E CB 1.038 30.749 29.700 0.019 0.000 0.970 33 E HN 0.441 nan 8.360 nan 0.000 0.486 34 G N 1.047 109.872 108.800 0.041 0.000 2.141 34 G HA2 -0.196 3.765 3.960 0.001 0.000 0.242 34 G HA3 -0.196 3.765 3.960 0.001 0.000 0.242 34 G C 0.556 175.544 174.900 0.146 0.000 0.982 34 G CA 0.342 45.489 45.100 0.078 0.000 0.662 34 G HN 0.704 nan 8.290 nan 0.000 0.527 35 G N -1.229 107.696 108.800 0.208 0.000 3.434 35 G HA2 0.269 4.229 3.960 0.001 0.000 0.686 35 G HA3 0.269 4.229 3.960 0.001 0.000 0.686 35 G C -0.473 174.501 174.900 0.123 0.000 1.099 35 G CA -0.107 45.132 45.100 0.231 0.000 0.931 35 G HN 1.187 nan 8.290 nan 0.000 0.520 36 L N 1.148 122.440 121.223 0.116 0.000 2.279 36 L HA 0.668 5.009 4.340 0.001 0.000 0.262 36 L C 1.103 177.994 176.870 0.035 0.000 1.019 36 L CA -1.250 53.630 54.840 0.066 0.000 0.823 36 L CB 1.959 44.053 42.059 0.058 0.000 1.358 36 L HN 0.582 nan 8.230 nan 0.000 0.432 37 T N 1.688 116.245 114.554 0.006 0.000 2.908 37 T HA 0.120 4.471 4.350 0.001 0.000 0.301 37 T C -2.312 172.377 174.700 -0.019 0.000 1.019 37 T CA -0.486 61.597 62.100 -0.027 0.000 1.152 37 T CB 0.189 69.031 68.868 -0.045 0.000 0.966 37 T HN 0.252 nan 8.240 nan 0.000 0.540 38 P HA 0.207 nan 4.420 nan 0.000 0.274 38 P C -0.063 177.230 177.300 -0.012 0.000 1.231 38 P CA -0.601 62.488 63.100 -0.018 0.000 0.790 38 P CB 0.474 32.148 31.700 -0.043 0.000 0.951 39 S N 1.612 117.317 115.700 0.008 0.000 2.600 39 S HA 0.050 4.520 4.470 0.001 0.000 0.265 39 S C 1.140 175.750 174.600 0.018 0.000 1.325 39 S CA -0.439 57.767 58.200 0.011 0.000 1.002 39 S CB 0.002 63.213 63.200 0.018 0.000 0.921 39 S HN 0.345 nan 8.310 nan 0.000 0.554 40 L N 2.332 123.567 121.223 0.019 0.000 2.079 40 L HA 0.115 4.455 4.340 0.001 0.000 0.210 40 L C 2.373 179.269 176.870 0.044 0.000 1.081 40 L CA 2.374 57.234 54.840 0.033 0.000 0.752 40 L CB -1.485 40.589 42.059 0.025 0.000 0.896 40 L HN 0.995 nan 8.230 nan 0.000 0.433 41 G N -1.363 107.456 108.800 0.033 0.000 2.418 41 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 41 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 41 G C 1.518 176.444 174.900 0.044 0.000 1.158 41 G CA 1.051 46.171 45.100 0.033 0.000 0.771 41 G HN 0.331 nan 8.290 nan 0.000 0.545 42 V N 0.869 120.810 119.914 0.045 0.000 2.379 42 V HA -0.066 4.055 4.120 0.001 0.000 0.245 42 V C 2.900 179.048 176.094 0.091 0.000 1.044 42 V CA 1.213 63.545 62.300 0.054 0.000 1.036 42 V CB -0.369 31.479 31.823 0.041 0.000 0.664 42 V HN 0.333 nan 8.190 nan 0.000 0.453 43 L N -0.412 120.876 121.223 0.109 0.000 2.017 43 L HA -0.210 4.130 4.340 0.001 0.000 0.208 43 L C 2.611 179.640 176.870 0.265 0.000 1.073 43 L CA 1.810 56.793 54.840 0.239 0.000 0.745 43 L CB -0.659 41.524 42.059 0.208 0.000 0.894 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 K N -0.623 119.859 120.400 0.137 0.000 2.097 44 K HA -0.159 4.161 4.320 0.001 0.000 0.206 44 K C 2.417 179.043 176.600 0.044 0.000 1.049 44 K CA 1.506 57.834 56.287 0.069 0.000 0.933 44 K CB -0.219 32.306 32.500 0.042 0.000 0.717 44 K HN 0.133 nan 8.250 nan 0.000 0.442 45 S N 0.719 116.451 115.700 0.054 0.000 2.356 45 S HA -0.122 4.349 4.470 0.001 0.000 0.223 45 S C 2.032 176.655 174.600 0.039 0.000 1.032 45 S CA 1.150 59.371 58.200 0.036 0.000 1.005 45 S CB -0.175 63.047 63.200 0.036 0.000 0.867 45 S HN 0.078 nan 8.310 nan 0.000 0.449 46 V N 2.694 122.657 119.914 0.082 0.000 2.343 46 V HA -0.102 4.018 4.120 0.001 0.000 0.247 46 V C 2.800 178.908 176.094 0.022 0.000 1.051 46 V CA 1.665 64.021 62.300 0.094 0.000 1.036 46 V CB -0.685 31.263 31.823 0.209 0.000 0.654 46 V HN 0.390 nan 8.190 nan 0.000 0.451 47 R N -0.097 120.374 120.500 -0.048 0.000 2.152 47 R HA -0.122 4.218 4.340 0.001 0.000 0.232 47 R C 2.159 178.391 176.300 -0.114 0.000 1.117 47 R CA 1.212 57.188 56.100 -0.206 0.000 0.981 47 R CB -0.426 29.687 30.300 -0.313 0.000 0.870 47 R HN 0.639 nan 8.270 nan 0.000 0.451 48 Q N -0.547 119.218 119.800 -0.058 0.000 2.250 48 Q HA 0.058 4.398 4.340 0.001 0.000 0.200 48 Q C 1.643 177.625 176.000 -0.030 0.000 0.941 48 Q CA 0.646 56.424 55.803 -0.041 0.000 0.872 48 Q CB 0.326 29.049 28.738 -0.024 0.000 0.965 48 Q HN 0.074 nan 8.270 nan 0.000 0.480 49 R N -0.535 119.954 120.500 -0.019 0.000 2.254 49 R HA 0.218 4.558 4.340 0.001 0.000 0.193 49 R C 0.028 176.321 176.300 -0.012 0.000 0.929 49 R CA 0.259 56.352 56.100 -0.012 0.000 1.038 49 R CB 0.764 31.063 30.300 -0.003 0.000 1.009 49 R HN -0.018 nan 8.270 nan 0.000 0.512 50 V N 1.665 121.572 119.914 -0.011 0.000 2.459 50 V HA 0.195 4.315 4.120 0.001 0.000 0.295 50 V C 1.194 177.277 176.094 -0.019 0.000 1.029 50 V CA -0.257 62.039 62.300 -0.007 0.000 0.874 50 V CB 1.849 33.681 31.823 0.015 0.000 0.985 50 V HN 0.276 nan 8.190 nan 0.000 0.438 51 T N 1.217 115.760 114.554 -0.018 0.000 3.023 51 T HA 0.256 4.607 4.350 0.001 0.000 0.249 51 T C 0.769 175.460 174.700 -0.015 0.000 1.050 51 T CA 0.211 62.298 62.100 -0.022 0.000 1.088 51 T CB -0.102 68.753 68.868 -0.022 0.000 0.946 51 T HN 0.553 nan 8.240 nan 0.000 0.480 52 I N 0.363 120.925 120.570 -0.012 0.000 3.060 52 I HA 0.431 4.601 4.170 0.001 0.000 0.285 52 I C -2.732 173.383 176.117 -0.003 0.000 1.190 52 I CA -2.527 58.765 61.300 -0.014 0.000 1.363 52 I CB -0.392 37.593 38.000 -0.025 0.000 1.396 52 I HN -0.193 nan 8.210 nan 0.000 0.607 53 P HA 0.117 nan 4.420 nan 0.000 0.264 53 P C -0.946 176.348 177.300 -0.009 0.000 1.193 53 P CA 0.084 63.190 63.100 0.010 0.000 0.763 53 P CB 0.671 32.353 31.700 -0.031 0.000 0.810 54 V N 5.098 125.100 119.914 0.146 0.000 2.487 54 V HA 0.272 4.393 4.120 0.001 0.000 0.298 54 V C -0.457 175.869 176.094 0.386 0.000 1.028 54 V CA -0.519 61.897 62.300 0.192 0.000 0.860 54 V CB 1.510 33.520 31.823 0.311 0.000 0.991 54 V HN 0.502 nan 8.190 nan 0.000 0.427 55 H N 4.473 123.559 119.070 0.027 0.000 2.718 55 H HA 0.463 5.019 4.556 0.001 0.000 0.295 55 H C -2.711 172.525 175.328 -0.154 0.000 1.051 55 H CA -2.711 53.310 56.048 -0.044 0.000 1.260 55 H CB 1.458 31.210 29.762 -0.015 0.000 1.403 55 H HN 0.385 nan 8.280 nan 0.000 0.488 56 P HA 0.106 nan 4.420 nan 0.000 0.275 56 P C 0.373 177.581 177.300 -0.153 0.000 1.228 56 P CA -0.343 62.583 63.100 -0.291 0.000 0.786 56 P CB 1.294 32.648 31.700 -0.578 0.000 0.927 57 I N 3.076 123.586 120.570 -0.100 0.000 2.472 57 I HA 0.232 4.402 4.170 0.001 0.000 0.290 57 I C -0.478 175.613 176.117 -0.042 0.000 1.016 57 I CA -0.395 60.889 61.300 -0.027 0.000 1.348 57 I CB 0.425 38.437 38.000 0.020 0.000 1.417 57 I HN 0.105 nan 8.210 nan 0.000 0.521 58 I N 8.111 128.672 120.570 -0.015 0.000 2.428 58 I HA 0.417 4.587 4.170 0.001 0.000 0.279 58 I C -0.277 175.842 176.117 0.002 0.000 1.040 58 I CA -0.273 61.001 61.300 -0.044 0.000 1.171 58 I CB 0.502 38.456 38.000 -0.078 0.000 1.312 58 I HN 0.612 nan 8.210 nan 0.000 0.470 59 R N 8.602 129.102 120.500 -0.001 0.000 2.605 59 R HA 0.352 4.693 4.340 0.001 0.000 0.291 59 R C -2.244 174.046 176.300 -0.017 0.000 1.226 59 R CA -0.822 55.299 56.100 0.035 0.000 0.981 59 R CB 2.653 33.050 30.300 0.162 0.000 1.215 59 R HN 0.123 nan 8.270 nan 0.000 0.428 60 P HA -0.119 nan 4.420 nan 0.000 0.221 60 P C -0.645 176.670 177.300 0.025 0.000 1.150 60 P CA 0.919 63.987 63.100 -0.053 0.000 0.800 60 P CB 0.373 32.004 31.700 -0.115 0.000 0.787 61 R N -2.246 118.307 120.500 0.088 0.000 2.752 61 R HA 0.673 5.014 4.340 0.001 0.000 0.271 61 R C 0.054 176.380 176.300 0.044 0.000 1.026 61 R CA -0.884 55.258 56.100 0.071 0.000 0.901 61 R CB 0.248 30.595 30.300 0.078 0.000 1.243 61 R HN -0.183 nan 8.270 nan 0.000 0.463 62 G N -0.633 108.160 108.800 -0.013 0.000 2.535 62 G HA2 0.512 4.473 3.960 0.001 0.000 0.282 62 G HA3 0.512 4.473 3.960 0.001 0.000 0.282 62 G C 0.373 175.173 174.900 -0.166 0.000 1.350 62 G CA -0.195 44.859 45.100 -0.077 0.000 1.039 62 G HN 1.099 nan 8.290 nan 0.000 0.509 63 G N -0.257 108.406 108.800 -0.228 0.000 2.512 63 G HA2 0.020 3.980 3.960 0.001 0.000 0.240 63 G HA3 0.020 3.980 3.960 0.001 0.000 0.240 63 G C 0.071 174.642 174.900 -0.549 0.000 1.246 63 G CA 0.748 45.679 45.100 -0.281 0.000 0.919 63 G HN 1.421 nan 8.290 nan 0.000 0.577 64 D N -0.375 119.742 120.400 -0.470 0.000 2.369 64 D HA 0.488 5.128 4.640 0.001 0.000 0.241 64 D C 0.596 176.338 176.300 -0.930 0.000 1.271 64 D CA -0.169 53.484 54.000 -0.579 0.000 0.942 64 D CB 0.073 40.712 40.800 -0.269 0.000 1.129 64 D HN 0.380 nan 8.370 nan 0.000 0.476 65 F N -1.322 118.431 119.950 -0.328 0.000 2.772 65 F HA 0.250 4.777 4.527 0.001 0.000 0.302 65 F C -0.098 175.300 175.800 -0.671 0.000 1.136 65 F CA -0.971 56.685 58.000 -0.573 0.000 1.322 65 F CB 0.284 39.198 39.000 -0.144 0.000 0.967 65 F HN 0.168 nan 8.300 nan 0.000 0.513 66 C N 1.298 120.318 119.300 -0.467 0.000 2.136 66 C HA 0.377 4.838 4.460 0.001 0.000 0.381 66 C C 0.283 175.109 174.990 -0.275 0.000 1.039 66 C CA -1.140 57.724 59.018 -0.257 0.000 1.491 66 C CB -2.150 25.513 27.740 -0.129 0.000 1.663 66 C HN 0.343 nan 8.230 nan 0.000 0.470 67 Y N 1.503 121.835 120.300 0.053 0.000 2.357 67 Y HA 0.328 4.878 4.550 0.001 0.000 0.340 67 Y C 1.443 177.371 175.900 0.048 0.000 1.260 67 Y CA 0.004 58.142 58.100 0.063 0.000 1.425 67 Y CB 0.673 39.214 38.460 0.135 0.000 1.326 67 Y HN 0.600 nan 8.280 nan 0.000 0.580 68 S N -0.159 115.684 115.700 0.238 0.000 2.655 68 S HA 0.074 4.545 4.470 0.001 0.000 0.265 68 S C 0.515 175.225 174.600 0.183 0.000 1.240 68 S CA -0.627 57.662 58.200 0.148 0.000 0.986 68 S CB 0.827 64.095 63.200 0.113 0.000 0.985 68 S HN 0.677 nan 8.310 nan 0.000 0.562 69 D N 1.202 121.685 120.400 0.138 0.000 2.144 69 D HA -0.013 4.627 4.640 0.001 0.000 0.199 69 D C 2.083 178.485 176.300 0.170 0.000 0.984 69 D CA 1.603 55.704 54.000 0.169 0.000 0.834 69 D CB -1.013 39.855 40.800 0.113 0.000 0.955 69 D HN 0.763 nan 8.370 nan 0.000 0.465 70 G N 0.997 109.867 108.800 0.116 0.000 2.418 70 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 70 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 70 G C 1.540 176.486 174.900 0.077 0.000 1.158 70 G CA 0.500 45.648 45.100 0.080 0.000 0.771 70 G HN 0.292 nan 8.290 nan 0.000 0.545 71 E N -0.518 119.748 120.200 0.110 0.000 2.106 71 E HA -0.077 4.274 4.350 0.001 0.000 0.192 71 E C 2.083 178.718 176.600 0.058 0.000 0.984 71 E CA 0.616 57.060 56.400 0.074 0.000 0.806 71 E CB -0.208 29.579 29.700 0.146 0.000 0.750 71 E HN 0.416 nan 8.360 nan 0.000 0.458 72 F N 1.533 121.484 119.950 0.002 0.000 2.186 72 F HA -0.093 4.434 4.527 0.001 0.000 0.299 72 F C 2.158 177.944 175.800 -0.022 0.000 1.090 72 F CA 1.079 59.073 58.000 -0.010 0.000 1.307 72 F CB -0.361 38.673 39.000 0.057 0.000 1.019 72 F HN -0.067 nan 8.300 nan 0.000 0.489 73 A N 0.307 123.097 122.820 -0.050 0.000 1.902 73 A HA -0.080 4.240 4.320 0.001 0.000 0.217 73 A C 2.457 179.934 177.584 -0.178 0.000 1.181 73 A CA 1.897 53.853 52.037 -0.136 0.000 0.623 73 A CB -1.528 17.456 19.000 -0.027 0.000 0.818 73 A HN 0.446 nan 8.150 nan 0.000 0.443 74 A N -0.165 122.581 122.820 -0.124 0.000 1.902 74 A HA -0.062 4.258 4.320 0.001 0.000 0.217 74 A C 2.126 179.606 177.584 -0.173 0.000 1.181 74 A CA 1.448 53.413 52.037 -0.119 0.000 0.623 74 A CB -0.596 18.355 19.000 -0.081 0.000 0.818 74 A HN 0.496 nan 8.150 nan 0.000 0.443 75 I N -0.262 120.167 120.570 -0.235 0.000 2.163 75 I HA -0.292 3.879 4.170 0.001 0.000 0.243 75 I C 2.394 178.335 176.117 -0.294 0.000 1.085 75 I CA 1.312 62.455 61.300 -0.263 0.000 1.347 75 I CB -0.335 37.501 38.000 -0.272 0.000 1.044 75 I HN 0.312 nan 8.210 nan 0.000 0.408 76 L N 0.166 121.122 121.223 -0.444 0.000 2.083 76 L HA -0.225 4.115 4.340 0.001 0.000 0.209 76 L C 2.594 179.342 176.870 -0.203 0.000 1.083 76 L CA 1.302 55.925 54.840 -0.361 0.000 0.752 76 L CB -0.570 41.217 42.059 -0.453 0.000 0.899 76 L HN 0.251 nan 8.230 nan 0.000 0.433 77 E N 0.496 120.592 120.200 -0.174 0.000 2.110 77 E HA -0.225 4.126 4.350 0.001 0.000 0.193 77 E C 1.740 178.286 176.600 -0.090 0.000 0.988 77 E CA 1.467 57.802 56.400 -0.109 0.000 0.804 77 E CB -0.067 29.580 29.700 -0.089 0.000 0.745 77 E HN 0.338 nan 8.360 nan 0.000 0.458 78 D N -0.474 119.863 120.400 -0.105 0.000 2.144 78 D HA -0.106 4.534 4.640 0.001 0.000 0.200 78 D C 1.982 178.233 176.300 -0.082 0.000 0.978 78 D CA 1.068 55.016 54.000 -0.086 0.000 0.833 78 D CB -0.023 40.718 40.800 -0.099 0.000 0.961 78 D HN 0.132 nan 8.370 nan 0.000 0.470 79 V N 1.270 121.125 119.914 -0.099 0.000 2.295 79 V HA -0.228 3.893 4.120 0.001 0.000 0.246 79 V C 2.536 178.599 176.094 -0.052 0.000 1.049 79 V CA 1.510 63.762 62.300 -0.080 0.000 1.024 79 V CB -0.333 31.436 31.823 -0.090 0.000 0.648 79 V HN 0.127 nan 8.190 nan 0.000 0.447 80 R N -0.357 120.110 120.500 -0.056 0.000 2.091 80 R HA -0.160 4.180 4.340 0.001 0.000 0.238 80 R C 2.393 178.686 176.300 -0.010 0.000 1.136 80 R CA 2.003 58.084 56.100 -0.033 0.000 0.959 80 R CB -0.772 29.504 30.300 -0.041 0.000 0.856 80 R HN 0.506 nan 8.270 nan 0.000 0.437 81 T N 0.697 115.244 114.554 -0.012 0.000 2.746 81 T HA -0.093 4.257 4.350 0.001 0.000 0.267 81 T C 1.984 176.722 174.700 0.063 0.000 1.039 81 T CA 1.293 63.403 62.100 0.016 0.000 1.142 81 T CB -0.153 68.718 68.868 0.005 0.000 0.866 81 T HN 0.003 nan 8.240 nan 0.000 0.444 82 V N 1.465 121.410 119.914 0.051 0.000 2.407 82 V HA -0.152 3.968 4.120 0.001 0.000 0.248 82 V C 2.611 178.826 176.094 0.201 0.000 1.055 82 V CA 1.608 63.989 62.300 0.134 0.000 1.049 82 V CB -0.609 31.190 31.823 -0.040 0.000 0.662 82 V HN 0.369 nan 8.190 nan 0.000 0.455 83 R N 0.167 120.718 120.500 0.086 0.000 2.066 83 R HA -0.177 4.164 4.340 0.001 0.000 0.232 83 R C 2.296 178.629 176.300 0.056 0.000 1.131 83 R CA 1.879 58.017 56.100 0.064 0.000 0.955 83 R CB -0.171 30.141 30.300 0.020 0.000 0.851 83 R HN 0.627 nan 8.270 nan 0.000 0.432 84 E N 0.535 120.762 120.200 0.045 0.000 2.085 84 E HA -0.197 4.154 4.350 0.001 0.000 0.194 84 E C 1.974 178.587 176.600 0.022 0.000 0.994 84 E CA 1.286 57.702 56.400 0.026 0.000 0.801 84 E CB -0.121 29.590 29.700 0.020 0.000 0.743 84 E HN 0.365 nan 8.360 nan 0.000 0.453 85 L N -0.405 120.854 121.223 0.059 0.000 2.465 85 L HA 0.001 4.341 4.340 0.001 0.000 0.224 85 L C 1.433 178.227 176.870 -0.128 0.000 1.145 85 L CA 0.627 55.472 54.840 0.009 0.000 0.834 85 L CB -0.226 41.911 42.059 0.131 0.000 0.944 85 L HN 0.392 nan 8.230 nan 0.000 0.451 86 G N -0.866 107.895 108.800 -0.065 0.000 2.141 86 G HA2 -0.269 3.691 3.960 0.001 0.000 0.231 86 G HA3 -0.269 3.691 3.960 0.001 0.000 0.231 86 G C 0.103 174.910 174.900 -0.156 0.000 0.984 86 G CA -0.607 44.422 45.100 -0.119 0.000 0.660 86 G HN 0.140 nan 8.290 nan 0.000 0.525 87 F N 0.942 120.892 119.950 0.000 0.000 2.459 87 F HA 0.366 4.894 4.527 0.001 0.000 0.346 87 F C 0.127 175.932 175.800 0.009 0.000 1.128 87 F CA -1.077 56.932 58.000 0.016 0.000 1.268 87 F CB 0.919 39.928 39.000 0.015 0.000 1.161 87 F HN -0.079 nan 8.300 nan 0.000 0.583 88 P HA 0.142 nan 4.420 nan 0.000 0.236 88 P C 0.223 177.534 177.300 0.018 0.000 1.177 88 P CA 0.738 63.922 63.100 0.140 0.000 0.773 88 P CB 0.608 32.424 31.700 0.192 0.000 0.878 89 G N -0.349 108.375 108.800 -0.127 0.000 2.550 89 G HA2 0.543 4.504 3.960 0.001 0.000 0.293 89 G HA3 0.543 4.504 3.960 0.001 0.000 0.293 89 G C -2.107 172.505 174.900 -0.480 0.000 1.402 89 G CA -0.609 44.099 45.100 -0.653 0.000 0.784 89 G HN 0.217 nan 8.290 nan 0.000 0.482 90 L N -2.938 118.024 121.223 -0.436 0.000 2.600 90 L HA 0.935 5.275 4.340 0.001 0.000 0.257 90 L C -1.121 175.669 176.870 -0.133 0.000 1.048 90 L CA -1.258 53.459 54.840 -0.204 0.000 0.869 90 L CB 1.616 43.581 42.059 -0.155 0.000 1.482 90 L HN 0.565 nan 8.230 nan 0.000 0.408 91 V N 0.092 119.963 119.914 -0.072 0.000 2.531 91 V HA 0.940 5.060 4.120 0.001 0.000 0.301 91 V C -0.292 175.746 176.094 -0.094 0.000 1.034 91 V CA 0.200 62.470 62.300 -0.051 0.000 0.865 91 V CB 1.351 33.198 31.823 0.040 0.000 0.995 91 V HN 1.096 nan 8.190 nan 0.000 0.424 92 T N 1.487 115.843 114.554 -0.330 0.000 2.653 92 T HA 0.859 5.210 4.350 0.001 0.000 0.306 92 T C -0.323 173.634 174.700 -1.239 0.000 1.426 92 T CA -0.381 61.417 62.100 -0.503 0.000 1.008 92 T CB 2.009 70.772 68.868 -0.174 0.000 1.692 92 T HN 1.254 nan 8.240 nan 0.000 0.483 93 G N -0.068 108.251 108.800 -0.802 0.000 2.380 93 G HA2 0.502 4.462 3.960 0.001 0.000 0.305 93 G HA3 0.502 4.462 3.960 0.001 0.000 0.305 93 G C -2.153 172.695 174.900 -0.086 0.000 1.672 93 G CA -0.510 44.026 45.100 -0.941 0.000 0.904 93 G HN 0.740 nan 8.290 nan 0.000 0.686 94 V N 2.447 122.439 119.914 0.130 0.000 2.638 94 V HA 0.738 4.858 4.120 0.001 0.000 0.306 94 V C 0.008 176.244 176.094 0.236 0.000 1.052 94 V CA -0.707 61.761 62.300 0.279 0.000 0.885 94 V CB 1.656 33.651 31.823 0.286 0.000 0.999 94 V HN 0.750 nan 8.190 nan 0.000 0.424 95 L N 3.075 124.407 121.223 0.182 0.000 2.323 95 L HA 0.693 5.033 4.340 0.001 0.000 0.265 95 L C -0.536 176.373 176.870 0.064 0.000 1.012 95 L CA -0.872 54.051 54.840 0.139 0.000 0.820 95 L CB 2.338 44.489 42.059 0.154 0.000 1.334 95 L HN 0.796 nan 8.230 nan 0.000 0.427 96 D N -0.168 120.259 120.400 0.045 0.000 2.466 96 D HA 0.177 4.817 4.640 0.001 0.000 0.262 96 D C 0.984 177.290 176.300 0.009 0.000 1.177 96 D CA -0.575 53.433 54.000 0.014 0.000 1.035 96 D CB 0.832 41.638 40.800 0.011 0.000 1.105 96 D HN 0.304 nan 8.370 nan 0.000 0.551 97 V N -2.667 117.245 119.914 -0.004 0.000 2.867 97 V HA -0.115 4.005 4.120 0.001 0.000 0.260 97 V C 0.537 176.629 176.094 -0.003 0.000 1.099 97 V CA 1.595 63.890 62.300 -0.009 0.000 1.122 97 V CB -0.710 31.104 31.823 -0.014 0.000 0.708 97 V HN 0.392 nan 8.190 nan 0.000 0.490 98 D N 0.805 121.206 120.400 0.002 0.000 2.342 98 D HA 0.309 4.949 4.640 0.001 0.000 0.221 98 D C 1.747 178.049 176.300 0.004 0.000 1.101 98 D CA 0.884 54.883 54.000 -0.001 0.000 0.837 98 D CB 0.424 41.221 40.800 -0.005 0.000 0.938 98 D HN 0.729 nan 8.370 nan 0.000 0.508 99 G N 1.157 109.967 108.800 0.017 0.000 2.136 99 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 99 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 99 G C 0.184 175.101 174.900 0.027 0.000 0.989 99 G CA -0.361 44.752 45.100 0.022 0.000 0.682 99 G HN 0.243 nan 8.290 nan 0.000 0.522 100 N N -0.240 118.485 118.700 0.042 0.000 2.508 100 N HA 0.461 5.202 4.740 0.001 0.000 0.285 100 N C 0.536 176.085 175.510 0.065 0.000 1.144 100 N CA -0.410 52.679 53.050 0.065 0.000 0.978 100 N CB 1.835 40.373 38.487 0.086 0.000 1.180 100 N HN 0.037 nan 8.380 nan 0.000 0.484 101 V N 1.092 121.031 119.914 0.041 0.000 2.655 101 V HA -0.076 4.045 4.120 0.001 0.000 0.300 101 V C 0.767 176.888 176.094 0.044 0.000 1.044 101 V CA 0.051 62.377 62.300 0.044 0.000 1.095 101 V CB 0.436 32.198 31.823 -0.101 0.000 0.952 101 V HN 0.563 nan 8.190 nan 0.000 0.485 102 D N 5.466 125.909 120.400 0.072 0.000 2.435 102 D HA 0.104 4.744 4.640 0.001 0.000 0.230 102 D C 0.985 177.296 176.300 0.019 0.000 1.215 102 D CA -0.324 53.694 54.000 0.029 0.000 0.947 102 D CB 0.900 41.703 40.800 0.006 0.000 1.048 102 D HN 0.356 nan 8.370 nan 0.000 0.512 103 M N 3.907 123.508 119.600 0.003 0.000 2.080 103 M HA -0.085 4.396 4.480 0.001 0.000 0.260 103 M C -0.792 175.512 176.300 0.007 0.000 1.068 103 M CA 1.311 56.609 55.300 -0.004 0.000 1.109 103 M CB -2.092 30.497 32.600 -0.018 0.000 1.342 103 M HN 0.271 nan 8.290 nan 0.000 0.405 104 P HA -0.116 nan 4.420 nan 0.000 0.215 104 P C 1.586 178.894 177.300 0.014 0.000 1.153 104 P CA 1.383 64.484 63.100 0.003 0.000 0.853 104 P CB -0.168 31.523 31.700 -0.015 0.000 0.788 105 R N -1.407 119.059 120.500 -0.057 0.000 2.075 105 R HA -0.010 4.330 4.340 0.001 0.000 0.232 105 R C 2.189 178.588 176.300 0.166 0.000 1.126 105 R CA 1.279 57.316 56.100 -0.103 0.000 0.963 105 R CB -0.615 29.422 30.300 -0.438 0.000 0.858 105 R HN 0.167 nan 8.270 nan 0.000 0.435 106 M N 0.712 120.384 119.600 0.120 0.000 2.175 106 M HA -0.117 4.364 4.480 0.001 0.000 0.264 106 M C 1.760 178.130 176.300 0.117 0.000 1.063 106 M CA 1.588 56.978 55.300 0.149 0.000 1.119 106 M CB -0.673 32.002 32.600 0.126 0.000 1.377 106 M HN 0.157 nan 8.290 nan 0.000 0.415 107 E N 0.114 120.365 120.200 0.086 0.000 2.077 107 E HA -0.191 4.160 4.350 0.001 0.000 0.193 107 E C 2.019 178.673 176.600 0.089 0.000 0.989 107 E CA 1.086 57.526 56.400 0.066 0.000 0.800 107 E CB -0.108 29.620 29.700 0.046 0.000 0.746 107 E HN 0.521 nan 8.360 nan 0.000 0.452 108 K N 0.505 120.994 120.400 0.147 0.000 2.097 108 K HA -0.081 4.239 4.320 0.001 0.000 0.205 108 K C 2.126 178.796 176.600 0.117 0.000 1.050 108 K CA 0.860 57.244 56.287 0.161 0.000 0.938 108 K CB -0.036 32.645 32.500 0.302 0.000 0.718 108 K HN 0.114 nan 8.250 nan 0.000 0.442 109 I N 0.747 121.411 120.570 0.158 0.000 2.252 109 I HA -0.271 3.899 4.170 0.001 0.000 0.245 109 I C 2.218 178.358 176.117 0.038 0.000 1.102 109 I CA 0.913 62.261 61.300 0.081 0.000 1.385 109 I CB -0.129 37.946 38.000 0.125 0.000 1.064 109 I HN 0.184 nan 8.210 nan 0.000 0.414 110 M N 0.291 119.920 119.600 0.049 0.000 2.159 110 M HA -0.152 4.329 4.480 0.001 0.000 0.263 110 M C 2.581 178.889 176.300 0.013 0.000 1.063 110 M CA 1.834 57.148 55.300 0.023 0.000 1.110 110 M CB -1.512 31.102 32.600 0.024 0.000 1.374 110 M HN 0.282 nan 8.290 nan 0.000 0.411 111 A N 0.294 123.127 122.820 0.021 0.000 1.877 111 A HA 0.001 4.322 4.320 0.001 0.000 0.216 111 A C 2.437 180.021 177.584 0.000 0.000 1.186 111 A CA 2.196 54.240 52.037 0.012 0.000 0.620 111 A CB -0.946 18.067 19.000 0.021 0.000 0.822 111 A HN 0.477 nan 8.150 nan 0.000 0.443 112 A N -0.395 122.421 122.820 -0.007 0.000 1.969 112 A HA 0.238 4.559 4.320 0.001 0.000 0.218 112 A C 2.372 179.942 177.584 -0.023 0.000 1.169 112 A CA 1.765 53.788 52.037 -0.024 0.000 0.635 112 A CB -0.780 18.189 19.000 -0.050 0.000 0.810 112 A HN 1.049 nan 8.150 nan 0.000 0.445 113 A N -1.293 121.515 122.820 -0.020 0.000 2.066 113 A HA 0.373 4.694 4.320 0.001 0.000 0.218 113 A C 2.067 179.641 177.584 -0.016 0.000 1.157 113 A CA 1.559 53.582 52.037 -0.023 0.000 0.670 113 A CB -1.169 17.814 19.000 -0.029 0.000 0.804 113 A HN 1.886 nan 8.150 nan 0.000 0.453 114 G N 0.150 108.943 108.800 -0.011 0.000 2.629 114 G HA2 -0.348 3.613 3.960 0.001 0.000 0.313 114 G HA3 -0.348 3.613 3.960 0.001 0.000 0.313 114 G C -0.542 174.352 174.900 -0.009 0.000 1.217 114 G CA 0.546 45.641 45.100 -0.008 0.000 0.994 114 G HN 0.554 nan 8.290 nan 0.000 0.549 115 P HA 0.302 nan 4.420 nan 0.000 0.249 115 P C 0.691 177.982 177.300 -0.015 0.000 1.229 115 P CA 0.037 63.132 63.100 -0.008 0.000 0.788 115 P CB 0.090 31.788 31.700 -0.004 0.000 1.072 116 L N 1.212 122.422 121.223 -0.023 0.000 2.485 116 L HA 0.151 4.491 4.340 0.001 0.000 0.275 116 L C 1.021 177.846 176.870 -0.074 0.000 1.207 116 L CA -0.090 54.721 54.840 -0.048 0.000 0.855 116 L CB -0.198 41.826 42.059 -0.058 0.000 1.114 116 L HN -0.021 nan 8.230 nan 0.000 0.485 117 A N 4.284 127.036 122.820 -0.113 0.000 2.350 117 A HA 0.494 4.814 4.320 0.001 0.000 0.293 117 A C -0.335 177.141 177.584 -0.181 0.000 1.231 117 A CA -0.462 51.512 52.037 -0.105 0.000 0.883 117 A CB -0.189 18.784 19.000 -0.045 0.000 1.133 117 A HN 0.420 nan 8.150 nan 0.000 0.533 118 V N 3.592 123.448 119.914 -0.097 0.000 2.432 118 V HA 0.301 4.422 4.120 0.001 0.000 0.275 118 V C 0.586 176.659 176.094 -0.035 0.000 1.043 118 V CA -0.139 62.110 62.300 -0.084 0.000 0.925 118 V CB 1.343 33.143 31.823 -0.039 0.000 0.985 118 V HN 0.869 nan 8.190 nan 0.000 0.466 119 T N 5.937 120.470 114.554 -0.035 0.000 2.767 119 T HA 0.421 4.772 4.350 0.001 0.000 0.288 119 T C -0.537 174.153 174.700 -0.016 0.000 0.963 119 T CA -0.067 62.041 62.100 0.013 0.000 1.019 119 T CB 0.553 69.451 68.868 0.049 0.000 0.923 119 T HN 0.425 nan 8.240 nan 0.000 0.468 120 F N 5.829 125.700 119.950 -0.131 0.000 2.411 120 F HA 0.343 4.871 4.527 0.001 0.000 0.355 120 F C 1.005 176.722 175.800 -0.138 0.000 1.117 120 F CA -0.708 57.177 58.000 -0.192 0.000 1.139 120 F CB 0.328 39.258 39.000 -0.117 0.000 1.120 120 F HN 0.724 nan 8.300 nan 0.000 0.493 121 H N 3.713 122.560 119.070 -0.371 0.000 2.309 121 H HA 0.379 4.935 4.556 0.001 0.000 0.280 121 H C 0.874 176.060 175.328 -0.237 0.000 1.641 121 H CA -0.585 55.304 56.048 -0.265 0.000 1.505 121 H CB -0.035 29.581 29.762 -0.243 0.000 1.731 121 H HN 0.562 nan 8.280 nan 0.000 0.748 122 R N -0.325 120.179 120.500 0.006 0.000 2.395 122 R HA 0.038 4.378 4.340 0.001 0.000 0.203 122 R C 1.711 177.936 176.300 -0.125 0.000 1.076 122 R CA 0.561 56.652 56.100 -0.016 0.000 1.059 122 R CB -0.465 29.819 30.300 -0.026 0.000 0.860 122 R HN 0.667 nan 8.270 nan 0.000 0.476 123 A N 0.773 123.338 122.820 -0.425 0.000 2.019 123 A HA -0.194 4.126 4.320 0.001 0.000 0.219 123 A C 1.798 179.347 177.584 -0.059 0.000 1.164 123 A CA 0.821 52.364 52.037 -0.822 0.000 0.644 123 A CB -0.486 17.792 19.000 -1.204 0.000 0.805 123 A HN 0.430 nan 8.150 nan 0.000 0.449 124 F N 1.222 121.225 119.950 0.088 0.000 2.161 124 F HA -0.191 4.336 4.527 0.001 0.000 0.300 124 F C 1.426 177.276 175.800 0.084 0.000 1.089 124 F CA 2.009 60.137 58.000 0.213 0.000 1.282 124 F CB 0.000 39.141 39.000 0.233 0.000 1.010 124 F HN 0.245 nan 8.300 nan 0.000 0.485 125 D N -0.237 120.254 120.400 0.152 0.000 2.371 125 D HA -0.064 4.577 4.640 0.001 0.000 0.221 125 D C 1.707 178.000 176.300 -0.012 0.000 0.986 125 D CA 0.705 54.744 54.000 0.064 0.000 0.899 125 D CB 0.057 40.931 40.800 0.122 0.000 0.902 125 D HN 0.347 nan 8.370 nan 0.000 0.530 126 M N 0.206 119.802 119.600 -0.006 0.000 2.333 126 M HA 0.103 4.584 4.480 0.001 0.000 0.257 126 M C 0.841 177.127 176.300 -0.023 0.000 1.078 126 M CA -0.250 55.065 55.300 0.025 0.000 1.005 126 M CB -0.806 31.879 32.600 0.141 0.000 1.444 126 M HN 0.009 nan 8.290 nan 0.000 0.496 127 C N 0.710 119.939 119.300 -0.119 0.000 2.362 127 C HA 0.892 5.353 4.460 0.001 0.000 0.363 127 C C 0.741 175.633 174.990 -0.162 0.000 1.220 127 C CA -1.002 57.936 59.018 -0.133 0.000 2.379 127 C CB 0.781 28.409 27.740 -0.187 0.000 2.351 127 C HN 0.507 nan 8.230 nan 0.000 0.582 128 A N 2.417 125.177 122.820 -0.099 0.000 2.306 128 A HA 0.706 5.027 4.320 0.001 0.000 0.330 128 A C -0.001 177.540 177.584 -0.072 0.000 1.146 128 A CA -0.431 51.557 52.037 -0.082 0.000 0.827 128 A CB 0.106 19.078 19.000 -0.047 0.000 1.178 128 A HN 1.328 nan 8.150 nan 0.000 0.490 129 N N 0.486 119.145 118.700 -0.069 0.000 2.568 129 N HA -0.124 4.616 4.740 0.001 0.000 0.277 129 N C -2.411 173.082 175.510 -0.028 0.000 1.200 129 N CA 0.781 53.816 53.050 -0.025 0.000 0.702 129 N CB -1.081 37.417 38.487 0.017 0.000 0.889 129 N HN 0.377 nan 8.380 nan 0.000 0.546 130 P HA -0.141 nan 4.420 nan 0.000 0.215 130 P C 1.859 179.178 177.300 0.030 0.000 1.157 130 P CA 1.015 64.072 63.100 -0.072 0.000 0.874 130 P CB 0.276 31.977 31.700 0.003 0.000 0.790 131 L N -2.801 118.376 121.223 -0.078 0.000 2.072 131 L HA -0.167 4.173 4.340 0.001 0.000 0.205 131 L C 2.624 179.419 176.870 -0.125 0.000 1.079 131 L CA 1.428 56.074 54.840 -0.323 0.000 0.752 131 L CB -1.189 40.635 42.059 -0.391 0.000 0.906 131 L HN -0.032 nan 8.230 nan 0.000 0.436 132 Y N 1.190 121.430 120.300 -0.101 0.000 2.165 132 Y HA -0.276 4.274 4.550 0.001 0.000 0.286 132 Y C 2.619 178.495 175.900 -0.041 0.000 1.155 132 Y CA 2.115 60.190 58.100 -0.043 0.000 1.164 132 Y CB -0.567 37.867 38.460 -0.043 0.000 0.978 132 Y HN 0.035 nan 8.280 nan 0.000 0.513 133 T N 1.381 115.905 114.554 -0.051 0.000 2.708 133 T HA -0.179 4.171 4.350 0.001 0.000 0.266 133 T C 2.050 176.685 174.700 -0.109 0.000 1.037 133 T CA 1.761 63.781 62.100 -0.134 0.000 1.146 133 T CB -0.557 68.278 68.868 -0.056 0.000 0.865 133 T HN 0.328 nan 8.240 nan 0.000 0.435 134 L N 1.205 122.435 121.223 0.012 0.000 2.042 134 L HA -0.168 4.172 4.340 0.001 0.000 0.210 134 L C 2.560 179.406 176.870 -0.041 0.000 1.076 134 L CA 1.062 55.895 54.840 -0.011 0.000 0.749 134 L CB -0.658 41.404 42.059 0.004 0.000 0.893 134 L HN 0.238 nan 8.230 nan 0.000 0.432 135 N N 0.128 118.808 118.700 -0.034 0.000 2.120 135 N HA -0.167 4.574 4.740 0.001 0.000 0.188 135 N C 1.590 177.014 175.510 -0.144 0.000 1.024 135 N CA 1.220 54.248 53.050 -0.036 0.000 0.852 135 N CB -0.541 37.938 38.487 -0.014 0.000 1.003 135 N HN 0.341 nan 8.380 nan 0.000 0.424 136 N N 0.980 119.518 118.700 -0.270 0.000 2.188 136 N HA -0.035 4.705 4.740 0.001 0.000 0.184 136 N C 1.876 177.258 175.510 -0.214 0.000 1.018 136 N CA 0.477 53.359 53.050 -0.281 0.000 0.858 136 N CB -0.349 37.903 38.487 -0.391 0.000 0.989 136 N HN 0.290 nan 8.380 nan 0.000 0.426 137 L N 0.524 121.606 121.223 -0.234 0.000 2.093 137 L HA -0.054 4.287 4.340 0.001 0.000 0.208 137 L C 2.403 179.194 176.870 -0.131 0.000 1.085 137 L CA 0.917 55.619 54.840 -0.230 0.000 0.755 137 L CB -0.504 41.377 42.059 -0.296 0.000 0.904 137 L HN 0.104 nan 8.230 nan 0.000 0.435 138 A N 0.102 122.862 122.820 -0.101 0.000 1.902 138 A HA -0.257 4.064 4.320 0.001 0.000 0.217 138 A C 2.280 179.828 177.584 -0.059 0.000 1.181 138 A CA 1.790 53.789 52.037 -0.063 0.000 0.623 138 A CB -0.516 18.460 19.000 -0.040 0.000 0.818 138 A HN 0.481 nan 8.150 nan 0.000 0.443 139 E N -0.084 120.073 120.200 -0.072 0.000 2.118 139 E HA -0.187 4.164 4.350 0.001 0.000 0.195 139 E C 1.806 178.376 176.600 -0.050 0.000 0.992 139 E CA 1.231 57.595 56.400 -0.060 0.000 0.804 139 E CB -0.230 29.426 29.700 -0.073 0.000 0.741 139 E HN 0.626 nan 8.360 nan 0.000 0.458 140 L N -0.676 120.510 121.223 -0.062 0.000 2.291 140 L HA 0.026 4.367 4.340 0.001 0.000 0.214 140 L C 1.626 178.480 176.870 -0.028 0.000 1.120 140 L CA 0.768 55.583 54.840 -0.042 0.000 0.799 140 L CB -0.042 41.988 42.059 -0.049 0.000 0.925 140 L HN 0.511 nan 8.230 nan 0.000 0.446 141 G N -0.193 108.586 108.800 -0.034 0.000 2.134 141 G HA2 -0.205 3.755 3.960 0.001 0.000 0.209 141 G HA3 -0.205 3.755 3.960 0.001 0.000 0.209 141 G C 0.233 175.119 174.900 -0.022 0.000 0.993 141 G CA -0.615 44.470 45.100 -0.024 0.000 0.669 141 G HN 0.077 nan 8.290 nan 0.000 0.519 142 I N 1.128 121.680 120.570 -0.030 0.000 2.683 142 I HA 0.237 4.408 4.170 0.001 0.000 0.286 142 I C 1.861 177.967 176.117 -0.019 0.000 1.175 142 I CA 1.075 62.364 61.300 -0.018 0.000 1.429 142 I CB 0.830 38.811 38.000 -0.031 0.000 1.371 142 I HN 0.288 nan 8.210 nan 0.000 0.569 143 A N 8.271 131.086 122.820 -0.008 0.000 1.898 143 A HA 0.013 4.333 4.320 0.001 0.000 0.214 143 A C 0.933 178.515 177.584 -0.002 0.000 1.183 143 A CA 0.831 52.866 52.037 -0.003 0.000 0.622 143 A CB 0.218 19.223 19.000 0.008 0.000 0.824 143 A HN 0.823 nan 8.150 nan 0.000 0.444 144 R N -2.780 117.721 120.500 0.002 0.000 2.734 144 R HA 0.676 5.017 4.340 0.001 0.000 0.271 144 R C -2.061 174.228 176.300 -0.019 0.000 1.021 144 R CA -0.779 55.313 56.100 -0.012 0.000 0.893 144 R CB 1.462 31.769 30.300 0.011 0.000 1.244 144 R HN -0.078 nan 8.270 nan 0.000 0.464 145 V N 1.936 121.807 119.914 -0.072 0.000 2.531 145 V HA 0.351 4.472 4.120 0.001 0.000 0.301 145 V C -0.316 175.708 176.094 -0.117 0.000 1.034 145 V CA -0.878 61.360 62.300 -0.103 0.000 0.865 145 V CB 1.824 33.458 31.823 -0.316 0.000 0.995 145 V HN 0.589 nan 8.190 nan 0.000 0.424 146 L N 4.406 125.591 121.223 -0.064 0.000 2.278 146 L HA 0.669 5.010 4.340 0.001 0.000 0.287 146 L C -0.025 176.807 176.870 -0.063 0.000 1.072 146 L CA 0.527 55.310 54.840 -0.095 0.000 0.819 146 L CB 1.323 43.303 42.059 -0.132 0.000 1.176 146 L HN 0.878 nan 8.230 nan 0.000 0.435 147 T N 0.925 115.437 114.554 -0.069 0.000 2.894 147 T HA 0.269 4.619 4.350 0.001 0.000 0.309 147 T C 0.330 175.050 174.700 0.033 0.000 1.208 147 T CA -0.155 61.959 62.100 0.023 0.000 1.016 147 T CB 1.651 70.517 68.868 -0.003 0.000 1.192 147 T HN 0.596 nan 8.240 nan 0.000 0.491 148 S N 1.307 117.060 115.700 0.088 0.000 2.575 148 S HA 0.453 4.924 4.470 0.001 0.000 0.237 148 S C 1.538 176.210 174.600 0.120 0.000 0.975 148 S CA 0.405 58.656 58.200 0.085 0.000 0.960 148 S CB -0.040 63.205 63.200 0.075 0.000 0.822 148 S HN 2.018 nan 8.310 nan 0.000 0.472 149 G N 1.906 110.797 108.800 0.152 0.000 2.160 149 G HA2 -0.311 3.649 3.960 0.001 0.000 0.251 149 G HA3 -0.311 3.649 3.960 0.001 0.000 0.251 149 G C 0.293 175.276 174.900 0.138 0.000 1.008 149 G CA 0.070 45.265 45.100 0.160 0.000 0.724 149 G HN 0.659 nan 8.290 nan 0.000 0.514 150 Q N -2.524 117.363 119.800 0.145 0.000 2.494 150 Q HA -0.192 4.148 4.340 0.001 0.000 0.266 150 Q C 0.542 176.577 176.000 0.058 0.000 1.053 150 Q CA 1.758 57.610 55.803 0.081 0.000 1.029 150 Q CB -0.871 27.886 28.738 0.032 0.000 1.423 150 Q HN 0.640 nan 8.270 nan 0.000 0.516 151 K N -0.514 119.927 120.400 0.069 0.000 2.306 151 K HA 0.381 4.701 4.320 0.001 0.000 0.236 151 K C 0.934 177.567 176.600 0.055 0.000 1.013 151 K CA -0.299 56.020 56.287 0.054 0.000 0.857 151 K CB 1.351 33.884 32.500 0.055 0.000 1.214 151 K HN -0.063 nan 8.250 nan 0.000 0.449 152 S N 0.282 116.009 115.700 0.046 0.000 2.387 152 S HA -0.195 4.276 4.470 0.001 0.000 0.230 152 S C 0.121 174.754 174.600 0.055 0.000 1.035 152 S CA 2.174 60.401 58.200 0.045 0.000 1.014 152 S CB -0.163 63.059 63.200 0.036 0.000 0.836 152 S HN 0.701 nan 8.310 nan 0.000 0.466 153 D N -2.211 118.227 120.400 0.064 0.000 2.661 153 D HA 0.677 5.317 4.640 0.001 0.000 0.228 153 D C 0.403 176.768 176.300 0.108 0.000 1.183 153 D CA -0.169 53.880 54.000 0.081 0.000 0.844 153 D CB 1.196 42.045 40.800 0.082 0.000 1.555 153 D HN -0.020 nan 8.370 nan 0.000 0.453 154 A N 0.908 123.809 122.820 0.136 0.000 1.940 154 A HA -0.153 4.167 4.320 0.001 0.000 0.219 154 A C 1.879 179.669 177.584 0.343 0.000 1.176 154 A CA 1.313 53.478 52.037 0.214 0.000 0.631 154 A CB -0.745 18.315 19.000 0.101 0.000 0.814 154 A HN 0.600 nan 8.150 nan 0.000 0.446 155 L N -0.151 121.267 121.223 0.325 0.000 2.046 155 L HA -0.202 4.138 4.340 0.001 0.000 0.208 155 L C 2.455 179.312 176.870 -0.022 0.000 1.077 155 L CA 2.241 57.117 54.840 0.059 0.000 0.747 155 L CB -0.765 41.263 42.059 -0.052 0.000 0.896 155 L HN 0.509 nan 8.230 nan 0.000 0.432 156 Q N -0.986 118.829 119.800 0.024 0.000 2.124 156 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 156 Q C 1.628 177.644 176.000 0.026 0.000 0.977 156 Q CA 1.243 57.051 55.803 0.008 0.000 0.850 156 Q CB -0.382 28.370 28.738 0.023 0.000 0.901 156 Q HN 0.653 nan 8.270 nan 0.000 0.429 157 G N 0.186 109.026 108.800 0.067 0.000 3.314 157 G HA2 0.019 3.980 3.960 0.001 0.000 0.238 157 G HA3 0.019 3.980 3.960 0.001 0.000 0.238 157 G C 1.051 176.005 174.900 0.091 0.000 1.184 157 G CA -0.203 44.945 45.100 0.080 0.000 0.806 157 G HN 0.145 nan 8.290 nan 0.000 0.536 158 L N 2.020 123.280 121.223 0.061 0.000 1.990 158 L HA -0.164 4.176 4.340 0.001 0.000 0.213 158 L C 3.072 179.965 176.870 0.039 0.000 1.072 158 L CA 2.828 57.691 54.840 0.039 0.000 0.755 158 L CB -0.728 41.271 42.059 -0.101 0.000 0.889 158 L HN 0.314 nan 8.230 nan 0.000 0.432 159 S N -1.188 114.523 115.700 0.020 0.000 2.383 159 S HA -0.267 4.204 4.470 0.001 0.000 0.229 159 S C 2.099 176.727 174.600 0.046 0.000 1.030 159 S CA 1.340 59.556 58.200 0.027 0.000 1.002 159 S CB -0.562 62.648 63.200 0.017 0.000 0.829 159 S HN 0.447 nan 8.310 nan 0.000 0.467 160 K N 1.760 122.195 120.400 0.057 0.000 2.057 160 K HA 0.181 4.501 4.320 0.001 0.000 0.206 160 K C 1.901 178.553 176.600 0.086 0.000 1.050 160 K CA 1.441 57.772 56.287 0.073 0.000 0.935 160 K CB -0.881 31.670 32.500 0.084 0.000 0.715 160 K HN 0.527 nan 8.250 nan 0.000 0.439 161 I N 0.398 121.025 120.570 0.094 0.000 2.194 161 I HA -0.334 3.836 4.170 0.001 0.000 0.246 161 I C 2.322 178.484 176.117 0.075 0.000 1.093 161 I CA 1.538 62.892 61.300 0.091 0.000 1.355 161 I CB -0.232 37.844 38.000 0.128 0.000 1.046 161 I HN 0.234 nan 8.210 nan 0.000 0.413 162 M N -0.210 119.433 119.600 0.072 0.000 2.159 162 M HA -0.207 4.273 4.480 0.001 0.000 0.263 162 M C 2.089 178.426 176.300 0.062 0.000 1.063 162 M CA 1.741 57.077 55.300 0.061 0.000 1.110 162 M CB -0.423 32.208 32.600 0.051 0.000 1.374 162 M HN 0.202 nan 8.290 nan 0.000 0.411 163 E N 0.456 120.695 120.200 0.065 0.000 2.150 163 E HA -0.129 4.222 4.350 0.001 0.000 0.193 163 E C 2.042 178.696 176.600 0.090 0.000 0.985 163 E CA 0.970 57.414 56.400 0.073 0.000 0.814 163 E CB -0.162 29.578 29.700 0.066 0.000 0.752 163 E HN 0.522 nan 8.360 nan 0.000 0.466 164 L N 0.655 121.925 121.223 0.077 0.000 2.056 164 L HA -0.156 4.185 4.340 0.001 0.000 0.207 164 L C 2.478 179.393 176.870 0.075 0.000 1.078 164 L CA 0.945 55.825 54.840 0.066 0.000 0.749 164 L CB -0.414 41.656 42.059 0.019 0.000 0.901 164 L HN 0.141 nan 8.230 nan 0.000 0.433 165 I N 0.232 120.835 120.570 0.055 0.000 2.286 165 I HA -0.255 3.916 4.170 0.001 0.000 0.248 165 I C 2.697 178.848 176.117 0.057 0.000 1.115 165 I CA 1.171 62.498 61.300 0.045 0.000 1.392 165 I CB -0.380 37.644 38.000 0.041 0.000 1.065 165 I HN 0.194 nan 8.210 nan 0.000 0.418 166 A N -0.936 121.928 122.820 0.072 0.000 2.066 166 A HA -0.143 4.177 4.320 0.001 0.000 0.218 166 A C 1.328 178.959 177.584 0.078 0.000 1.157 166 A CA 0.355 52.430 52.037 0.064 0.000 0.670 166 A CB -0.757 18.281 19.000 0.063 0.000 0.804 166 A HN 0.432 nan 8.150 nan 0.000 0.453 167 H N 0.848 119.927 119.070 0.016 0.000 3.046 167 H HA 0.053 4.609 4.556 0.001 0.000 0.303 167 H C 0.432 175.763 175.328 0.006 0.000 1.002 167 H CA -0.111 55.946 56.048 0.016 0.000 1.460 167 H CB 0.112 29.889 29.762 0.024 0.000 1.493 167 H HN 0.351 nan 8.280 nan 0.000 0.559 168 R N 4.494 124.713 120.500 -0.469 0.000 4.797 168 R HA -0.271 4.070 4.340 0.001 0.000 0.146 168 R C -0.398 175.775 176.300 -0.213 0.000 0.258 168 R CA 0.982 56.882 56.100 -0.333 0.000 0.909 168 R CB -1.060 29.008 30.300 -0.387 0.000 0.954 168 R HN 0.806 nan 8.270 nan 0.000 0.273 169 D N 1.295 121.637 120.400 -0.097 0.000 3.061 169 D HA -0.247 4.394 4.640 0.001 0.000 0.203 169 D C -0.415 175.869 176.300 -0.026 0.000 1.245 169 D CA 1.077 55.050 54.000 -0.045 0.000 0.812 169 D CB -0.292 40.484 40.800 -0.041 0.000 0.857 169 D HN 0.625 nan 8.370 nan 0.000 0.387 170 A N 2.966 125.797 122.820 0.019 0.000 2.336 170 A HA 0.779 5.100 4.320 0.001 0.000 0.291 170 A C -1.991 175.588 177.584 -0.008 0.000 1.266 170 A CA -1.041 51.022 52.037 0.042 0.000 0.891 170 A CB 0.259 19.333 19.000 0.124 0.000 1.366 170 A HN 0.379 nan 8.150 nan 0.000 0.507 171 P HA 0.191 nan 4.420 nan 0.000 0.271 171 P C -0.529 176.743 177.300 -0.046 0.000 1.244 171 P CA -0.082 62.991 63.100 -0.045 0.000 0.793 171 P CB 0.180 31.840 31.700 -0.067 0.000 0.984 172 I N 1.012 121.561 120.570 -0.034 0.000 2.710 172 I HA -0.016 4.155 4.170 0.001 0.000 0.286 172 I C 0.441 176.525 176.117 -0.055 0.000 1.181 172 I CA 0.355 61.637 61.300 -0.029 0.000 1.430 172 I CB -0.035 37.958 38.000 -0.012 0.000 1.367 172 I HN 0.065 nan 8.210 nan 0.000 0.577 173 I N 7.404 127.942 120.570 -0.053 0.000 2.315 173 I HA 0.262 4.432 4.170 0.001 0.000 0.291 173 I C -0.007 176.076 176.117 -0.055 0.000 1.006 173 I CA -0.238 61.013 61.300 -0.080 0.000 1.265 173 I CB 1.072 39.032 38.000 -0.067 0.000 1.387 173 I HN 0.623 nan 8.210 nan 0.000 0.475 174 M N 6.468 126.026 119.600 -0.071 0.000 2.114 174 M HA 0.617 5.097 4.480 0.001 0.000 0.332 174 M C -0.328 175.923 176.300 -0.082 0.000 1.014 174 M CA -0.482 54.784 55.300 -0.057 0.000 0.956 174 M CB 1.295 33.873 32.600 -0.036 0.000 1.551 174 M HN 0.659 nan 8.290 nan 0.000 0.427 175 A N 3.843 126.600 122.820 -0.105 0.000 2.440 175 A HA 0.682 5.003 4.320 0.001 0.000 0.251 175 A C 0.225 177.687 177.584 -0.203 0.000 1.089 175 A CA 0.159 52.087 52.037 -0.180 0.000 0.779 175 A CB -0.061 18.729 19.000 -0.351 0.000 1.022 175 A HN 1.002 nan 8.150 nan 0.000 0.492 176 G N -0.389 108.318 108.800 -0.154 0.000 2.718 176 G HA2 0.798 4.758 3.960 0.001 0.000 0.295 176 G HA3 0.798 4.758 3.960 0.001 0.000 0.295 176 G C -0.469 174.409 174.900 -0.037 0.000 1.421 176 G CA 0.183 45.234 45.100 -0.082 0.000 0.902 176 G HN 2.408 nan 8.290 nan 0.000 0.501 177 A N -0.513 122.326 122.820 0.031 0.000 2.434 177 A HA 0.492 4.812 4.320 0.001 0.000 0.680 177 A C 1.323 178.943 177.584 0.060 0.000 0.170 177 A CA 0.990 53.060 52.037 0.056 0.000 0.090 177 A CB -1.189 17.840 19.000 0.048 0.000 3.936 177 A HN 2.981 nan 8.150 nan 0.000 0.544 178 G N -0.291 108.556 108.800 0.078 0.000 2.148 178 G HA2 0.059 4.019 3.960 0.001 0.000 0.254 178 G HA3 0.059 4.019 3.960 0.001 0.000 0.254 178 G C 0.515 175.469 174.900 0.089 0.000 0.981 178 G CA 0.541 45.695 45.100 0.090 0.000 0.670 178 G HN 2.069 nan 8.290 nan 0.000 0.528 179 V N 1.928 121.854 119.914 0.019 0.000 2.470 179 V HA 0.629 4.750 4.120 0.001 0.000 0.276 179 V C 0.859 176.972 176.094 0.032 0.000 1.040 179 V CA 0.724 63.005 62.300 -0.031 0.000 1.008 179 V CB 0.623 32.293 31.823 -0.255 0.000 0.990 179 V HN 0.813 nan 8.190 nan 0.000 0.477 180 R N 4.054 124.611 120.500 0.096 0.000 2.810 180 R HA 0.784 5.125 4.340 0.001 0.000 0.266 180 R C 0.860 177.227 176.300 0.112 0.000 1.061 180 R CA -0.308 55.842 56.100 0.084 0.000 0.943 180 R CB 1.264 31.618 30.300 0.090 0.000 1.237 180 R HN 0.400 nan 8.270 nan 0.000 0.459 181 A N 0.730 123.604 122.820 0.090 0.000 1.917 181 A HA -0.229 4.092 4.320 0.001 0.000 0.219 181 A C 1.645 179.315 177.584 0.143 0.000 1.182 181 A CA 2.091 54.188 52.037 0.100 0.000 0.633 181 A CB -0.781 18.262 19.000 0.071 0.000 0.819 181 A HN 0.804 nan 8.150 nan 0.000 0.448 182 E N 0.526 120.812 120.200 0.144 0.000 2.085 182 E HA -0.187 4.164 4.350 0.001 0.000 0.194 182 E C 1.415 178.169 176.600 0.256 0.000 0.994 182 E CA 1.685 58.190 56.400 0.176 0.000 0.801 182 E CB -0.291 29.497 29.700 0.146 0.000 0.743 182 E HN 0.960 nan 8.360 nan 0.000 0.453 183 N N -0.549 118.294 118.700 0.237 0.000 2.205 183 N HA 0.050 4.790 4.740 0.001 0.000 0.201 183 N C 1.258 176.871 175.510 0.171 0.000 1.128 183 N CA -0.058 53.128 53.050 0.226 0.000 0.867 183 N CB -0.289 38.358 38.487 0.266 0.000 0.996 183 N HN 0.080 nan 8.380 nan 0.000 0.503 184 L N 1.213 122.582 121.223 0.243 0.000 2.081 184 L HA -0.266 4.075 4.340 0.001 0.000 0.212 184 L C 2.556 179.519 176.870 0.155 0.000 1.080 184 L CA 1.874 56.880 54.840 0.278 0.000 0.754 184 L CB -0.535 41.629 42.059 0.175 0.000 0.893 184 L HN 0.488 nan 8.230 nan 0.000 0.433 185 H N -2.017 117.077 119.070 0.040 0.000 2.422 185 H HA -0.229 4.328 4.556 0.001 0.000 0.298 185 H C 1.891 177.144 175.328 -0.124 0.000 1.098 185 H CA 1.567 57.582 56.048 -0.055 0.000 1.315 185 H CB -0.879 28.821 29.762 -0.104 0.000 1.382 185 H HN 0.517 nan 8.280 nan 0.000 0.523 186 H N 0.666 119.327 119.070 -0.681 0.000 2.319 186 H HA -0.112 4.445 4.556 0.001 0.000 0.299 186 H C 2.185 177.227 175.328 -0.476 0.000 1.092 186 H CA 1.721 57.399 56.048 -0.616 0.000 1.302 186 H CB -0.488 28.733 29.762 -0.902 0.000 1.373 186 H HN 0.393 nan 8.280 nan 0.000 0.497 187 F N 0.524 120.473 119.950 -0.001 0.000 2.163 187 F HA -0.079 4.448 4.527 0.001 0.000 0.297 187 F C 2.728 178.489 175.800 -0.066 0.000 1.094 187 F CA 0.376 58.364 58.000 -0.019 0.000 1.290 187 F CB -0.556 38.431 39.000 -0.022 0.000 1.017 187 F HN -0.030 nan 8.300 nan 0.000 0.483 188 L N -0.166 121.064 121.223 0.011 0.000 2.046 188 L HA -0.204 4.136 4.340 0.001 0.000 0.208 188 L C 1.927 178.707 176.870 -0.149 0.000 1.077 188 L CA 1.196 55.875 54.840 -0.268 0.000 0.747 188 L CB -0.659 40.955 42.059 -0.741 0.000 0.896 188 L HN 0.079 nan 8.230 nan 0.000 0.432 189 D N 0.327 120.743 120.400 0.026 0.000 2.219 189 D HA -0.099 4.542 4.640 0.001 0.000 0.205 189 D C 2.054 178.409 176.300 0.090 0.000 0.970 189 D CA 1.281 55.378 54.000 0.161 0.000 0.851 189 D CB 0.103 40.987 40.800 0.140 0.000 0.943 189 D HN 0.292 nan 8.370 nan 0.000 0.488 190 A N -0.287 122.562 122.820 0.049 0.000 2.235 190 A HA 0.369 4.689 4.320 0.001 0.000 0.208 190 A C 1.771 179.392 177.584 0.062 0.000 1.172 190 A CA 1.117 53.183 52.037 0.049 0.000 0.786 190 A CB -0.185 18.835 19.000 0.033 0.000 0.804 190 A HN 0.246 nan 8.150 nan 0.000 0.479 191 G N -1.587 107.252 108.800 0.064 0.000 2.141 191 G HA2 -0.196 3.765 3.960 0.001 0.000 0.242 191 G HA3 -0.196 3.765 3.960 0.001 0.000 0.242 191 G C 0.171 175.102 174.900 0.053 0.000 0.982 191 G CA 0.037 45.173 45.100 0.060 0.000 0.662 191 G HN 0.756 nan 8.290 nan 0.000 0.527 192 V N 1.664 121.617 119.914 0.066 0.000 2.529 192 V HA 0.201 4.321 4.120 0.001 0.000 0.292 192 V C 1.919 178.031 176.094 0.030 0.000 1.028 192 V CA 0.657 62.997 62.300 0.066 0.000 1.074 192 V CB 1.194 33.095 31.823 0.130 0.000 0.958 192 V HN 0.329 nan 8.190 nan 0.000 0.481 193 L N 3.631 124.865 121.223 0.018 0.000 2.446 193 L HA 0.282 4.623 4.340 0.001 0.000 0.219 193 L C 0.740 177.609 176.870 -0.001 0.000 1.116 193 L CA 0.752 55.598 54.840 0.009 0.000 0.844 193 L CB 0.019 42.084 42.059 0.011 0.000 0.970 193 L HN 0.665 nan 8.230 nan 0.000 0.457 194 E N 0.136 120.331 120.200 -0.009 0.000 2.308 194 E HA 0.468 4.818 4.350 0.001 0.000 0.275 194 E C -1.341 175.236 176.600 -0.038 0.000 0.890 194 E CA -0.460 55.929 56.400 -0.018 0.000 0.754 194 E CB 3.146 32.839 29.700 -0.012 0.000 1.207 194 E HN -0.102 nan 8.360 nan 0.000 0.426 195 V N -0.606 119.281 119.914 -0.046 0.000 2.823 195 V HA 0.563 4.683 4.120 0.001 0.000 0.312 195 V C -0.683 175.396 176.094 -0.026 0.000 1.072 195 V CA -0.750 61.500 62.300 -0.084 0.000 0.937 195 V CB 1.988 33.736 31.823 -0.124 0.000 1.013 195 V HN 0.776 nan 8.190 nan 0.000 0.430 196 H N 2.578 121.563 119.070 -0.142 0.000 2.547 196 H HA 0.737 5.294 4.556 0.001 0.000 0.342 196 H C -1.300 173.972 175.328 -0.094 0.000 1.048 196 H CA 0.092 56.081 56.048 -0.099 0.000 1.204 196 H CB 1.996 31.710 29.762 -0.079 0.000 1.493 196 H HN 0.952 nan 8.280 nan 0.000 0.511 197 S N 2.695 118.177 115.700 -0.363 0.000 2.549 197 S HA 0.319 4.789 4.470 0.001 0.000 0.280 197 S C 0.460 174.897 174.600 -0.271 0.000 1.109 197 S CA -0.473 57.598 58.200 -0.214 0.000 0.905 197 S CB 1.809 64.942 63.200 -0.113 0.000 1.081 197 S HN 0.680 nan 8.310 nan 0.000 0.477 198 S N 2.559 118.206 115.700 -0.089 0.000 2.425 198 S HA 0.216 4.686 4.470 0.001 0.000 0.225 198 S C 1.307 175.881 174.600 -0.043 0.000 1.024 198 S CA 0.645 58.843 58.200 -0.003 0.000 0.951 198 S CB -0.453 62.853 63.200 0.176 0.000 0.796 198 S HN 1.786 nan 8.310 nan 0.000 0.498 199 A N 1.088 123.883 122.820 -0.041 0.000 2.748 199 A HA -0.085 4.235 4.320 0.001 0.000 0.297 199 A C 0.719 178.234 177.584 -0.116 0.000 1.508 199 A CA 0.627 52.627 52.037 -0.062 0.000 0.799 199 A CB -2.088 16.862 19.000 -0.084 0.000 1.011 199 A HN 0.634 nan 8.150 nan 0.000 0.500 200 G N -1.918 106.826 108.800 -0.093 0.000 2.507 200 G HA2 0.804 4.765 3.960 0.001 0.000 0.271 200 G HA3 0.804 4.765 3.960 0.001 0.000 0.271 200 G C 0.010 174.763 174.900 -0.246 0.000 1.189 200 G CA 0.222 45.134 45.100 -0.315 0.000 0.859 200 G HN 2.161 nan 8.290 nan 0.000 0.542 201 A N -0.238 122.294 122.820 -0.480 0.000 2.586 201 A HA 0.723 5.044 4.320 0.001 0.000 0.290 201 A C -2.159 175.179 177.584 -0.410 0.000 1.086 201 A CA -0.831 51.063 52.037 -0.238 0.000 0.665 201 A CB 0.845 19.774 19.000 -0.118 0.000 1.279 201 A HN 0.701 nan 8.150 nan 0.000 0.423 202 W N 0.549 121.868 121.300 0.032 0.000 2.632 202 W HA 0.619 5.280 4.660 0.001 0.000 0.328 202 W C -0.004 176.531 176.519 0.027 0.000 1.044 202 W CA -0.152 57.226 57.345 0.056 0.000 1.225 202 W CB 1.773 31.287 29.460 0.090 0.000 1.396 202 W HN 0.786 nan 8.180 nan 0.000 0.499 203 Q N 1.866 121.811 119.800 0.241 0.000 2.330 203 Q HA 0.830 5.170 4.340 0.001 0.000 0.269 203 Q C -0.298 175.804 176.000 0.170 0.000 1.022 203 Q CA -1.055 54.837 55.803 0.149 0.000 0.796 203 Q CB 1.957 30.737 28.738 0.070 0.000 1.271 203 Q HN 0.497 nan 8.270 nan 0.000 0.450 204 A N 2.360 125.260 122.820 0.134 0.000 2.466 204 A HA 0.260 4.580 4.320 0.001 0.000 0.238 204 A C 0.275 177.925 177.584 0.110 0.000 1.074 204 A CA -0.059 52.050 52.037 0.120 0.000 0.774 204 A CB 0.591 19.642 19.000 0.085 0.000 1.015 204 A HN 0.800 nan 8.150 nan 0.000 0.498 205 S N 1.437 117.212 115.700 0.126 0.000 2.564 205 S HA 0.356 4.827 4.470 0.001 0.000 0.278 205 S C -0.953 173.699 174.600 0.086 0.000 1.333 205 S CA -0.770 57.496 58.200 0.111 0.000 1.048 205 S CB 0.470 63.776 63.200 0.178 0.000 0.900 205 S HN 0.578 nan 8.310 nan 0.000 0.505 206 P HA 0.059 nan 4.420 nan 0.000 0.245 206 P C -0.064 177.273 177.300 0.061 0.000 1.212 206 P CA 0.051 63.181 63.100 0.050 0.000 0.774 206 P CB 0.084 31.803 31.700 0.032 0.000 0.999 207 M N 0.518 120.166 119.600 0.079 0.000 2.260 207 M HA 0.029 4.509 4.480 0.001 0.000 0.348 207 M C 1.436 177.802 176.300 0.110 0.000 1.342 207 M CA 0.862 56.226 55.300 0.108 0.000 1.040 207 M CB 0.080 32.782 32.600 0.170 0.000 1.810 207 M HN -0.049 nan 8.290 nan 0.000 0.453 208 R N 1.894 122.464 120.500 0.116 0.000 2.250 208 R HA 0.106 4.446 4.340 0.001 0.000 0.194 208 R C -0.336 176.048 176.300 0.140 0.000 0.927 208 R CA 0.267 56.432 56.100 0.108 0.000 1.052 208 R CB 0.542 30.901 30.300 0.099 0.000 1.055 208 R HN 0.550 nan 8.270 nan 0.000 0.537 209 Y N 1.284 121.617 120.300 0.056 0.000 2.377 209 Y HA 0.500 5.050 4.550 0.001 0.000 0.339 209 Y C -0.815 175.130 175.900 0.075 0.000 1.011 209 Y CA -0.958 57.173 58.100 0.051 0.000 1.093 209 Y CB 1.025 39.510 38.460 0.041 0.000 1.201 209 Y HN -0.245 nan 8.280 nan 0.000 0.455 210 R N 3.755 123.760 120.500 -0.825 0.000 2.668 210 R HA 0.357 4.697 4.340 0.001 0.000 0.272 210 R C -1.301 174.596 176.300 -0.671 0.000 1.019 210 R CA -1.149 54.648 56.100 -0.505 0.000 0.894 210 R CB 1.796 31.947 30.300 -0.249 0.000 1.228 210 R HN 0.683 nan 8.270 nan 0.000 0.460 225 Y N 1.333 121.642 120.300 0.014 0.000 2.466 225 Y HA 0.314 4.864 4.550 0.001 0.000 0.272 225 Y C 0.495 176.446 175.900 0.087 0.000 1.169 225 Y CA -0.448 57.678 58.100 0.044 0.000 1.285 225 Y CB 0.993 39.469 38.460 0.027 0.000 1.078 225 Y HN -0.092 nan 8.280 nan 0.000 0.523 226 S N 1.343 117.197 115.700 0.256 0.000 2.549 226 S HA 0.158 4.628 4.470 0.001 0.000 0.283 226 S C 0.030 174.879 174.600 0.414 0.000 1.320 226 S CA -0.415 57.961 58.200 0.294 0.000 1.058 226 S CB 0.407 63.752 63.200 0.241 0.000 0.882 226 S HN 0.245 nan 8.310 nan 0.000 0.498 227 R N 1.733 122.429 120.500 0.326 0.000 2.297 227 R HA 0.278 4.619 4.340 0.001 0.000 0.308 227 R C -0.700 175.688 176.300 0.146 0.000 1.029 227 R CA -0.420 55.812 56.100 0.220 0.000 0.929 227 R CB 0.285 30.641 30.300 0.093 0.000 1.046 227 R HN 0.669 nan 8.270 nan 0.000 0.461 228 Y N 5.041 125.213 120.300 -0.212 0.000 2.452 228 Y HA 0.317 4.867 4.550 0.001 0.000 0.348 228 Y C 0.056 175.737 175.900 -0.365 0.000 0.985 228 Y CA -0.447 57.242 58.100 -0.685 0.000 1.214 228 Y CB 0.258 38.209 38.460 -0.849 0.000 1.136 228 Y HN 0.581 nan 8.280 nan 0.000 0.523 229 I N 3.607 123.742 120.570 -0.725 0.000 3.436 229 I HA 0.723 4.894 4.170 0.001 0.000 0.300 229 I C -1.387 174.374 176.117 -0.594 0.000 1.131 229 I CA -1.331 59.674 61.300 -0.491 0.000 1.001 229 I CB 1.585 39.439 38.000 -0.243 0.000 1.305 229 I HN 0.322 nan 8.210 nan 0.000 0.494 230 V N 1.203 120.914 119.914 -0.338 0.000 2.716 230 V HA 0.360 4.481 4.120 0.001 0.000 0.304 230 V C -1.090 174.892 176.094 -0.186 0.000 1.053 230 V CA -0.050 62.089 62.300 -0.269 0.000 0.984 230 V CB 1.576 33.295 31.823 -0.174 0.000 1.021 230 V HN 0.872 nan 8.190 nan 0.000 0.467 231 D N 3.707 124.018 120.400 -0.149 0.000 2.473 231 D HA 0.429 5.069 4.640 0.001 0.000 0.226 231 D C 1.053 177.313 176.300 -0.066 0.000 1.089 231 D CA 0.378 54.323 54.000 -0.092 0.000 0.883 231 D CB 1.208 41.967 40.800 -0.069 0.000 1.029 231 D HN 0.599 nan 8.370 nan 0.000 0.517 232 G N 3.017 111.783 108.800 -0.057 0.000 2.469 232 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 232 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 232 G C 1.422 176.304 174.900 -0.031 0.000 1.150 232 G CA 0.952 46.026 45.100 -0.044 0.000 0.763 232 G HN 0.605 nan 8.290 nan 0.000 0.561 233 A N 1.084 123.890 122.820 -0.023 0.000 1.933 233 A HA 0.250 4.571 4.320 0.001 0.000 0.218 233 A C 2.825 180.404 177.584 -0.009 0.000 1.175 233 A CA 2.293 54.323 52.037 -0.012 0.000 0.628 233 A CB -0.756 18.241 19.000 -0.005 0.000 0.814 233 A HN 0.837 nan 8.150 nan 0.000 0.444 234 A N -0.574 122.238 122.820 -0.014 0.000 1.902 234 A HA 0.018 4.338 4.320 0.001 0.000 0.217 234 A C 2.225 179.801 177.584 -0.015 0.000 1.181 234 A CA 1.735 53.767 52.037 -0.009 0.000 0.623 234 A CB -0.899 18.093 19.000 -0.013 0.000 0.818 234 A HN 0.381 nan 8.150 nan 0.000 0.443 235 V N -0.087 119.809 119.914 -0.030 0.000 2.295 235 V HA -0.263 3.858 4.120 0.001 0.000 0.246 235 V C 3.065 179.147 176.094 -0.021 0.000 1.049 235 V CA 2.005 64.284 62.300 -0.035 0.000 1.024 235 V CB -1.281 30.514 31.823 -0.047 0.000 0.648 235 V HN 0.613 nan 8.190 nan 0.000 0.447 236 A N -0.361 122.449 122.820 -0.016 0.000 1.902 236 A HA -0.286 4.035 4.320 0.001 0.000 0.217 236 A C 2.289 179.873 177.584 0.001 0.000 1.181 236 A CA 2.063 54.095 52.037 -0.008 0.000 0.623 236 A CB -0.524 18.472 19.000 -0.007 0.000 0.818 236 A HN 0.662 nan 8.150 nan 0.000 0.443 237 E N -0.546 119.657 120.200 0.005 0.000 2.051 237 E HA -0.202 4.149 4.350 0.001 0.000 0.192 237 E C 2.053 178.666 176.600 0.022 0.000 0.991 237 E CA 1.470 57.879 56.400 0.015 0.000 0.799 237 E CB -0.228 29.484 29.700 0.020 0.000 0.748 237 E HN 0.648 nan 8.360 nan 0.000 0.449 238 M N 0.306 119.917 119.600 0.017 0.000 2.117 238 M HA -0.151 4.330 4.480 0.001 0.000 0.262 238 M C 2.363 178.674 176.300 0.018 0.000 1.065 238 M CA 1.377 56.690 55.300 0.022 0.000 1.114 238 M CB -0.145 32.460 32.600 0.008 0.000 1.361 238 M HN -0.061 nan 8.290 nan 0.000 0.408 239 K N 0.800 121.204 120.400 0.006 0.000 2.097 239 K HA -0.068 4.253 4.320 0.001 0.000 0.206 239 K C 1.810 178.420 176.600 0.018 0.000 1.049 239 K CA 1.882 58.173 56.287 0.006 0.000 0.933 239 K CB -1.012 31.486 32.500 -0.003 0.000 0.717 239 K HN 0.291 nan 8.250 nan 0.000 0.442 240 G N 0.730 109.541 108.800 0.020 0.000 2.422 240 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 240 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 240 G C 1.636 176.560 174.900 0.040 0.000 1.146 240 G CA 0.984 46.100 45.100 0.025 0.000 0.769 240 G HN 0.347 nan 8.290 nan 0.000 0.547 241 I N 0.422 121.021 120.570 0.048 0.000 2.226 241 I HA -0.121 4.049 4.170 0.001 0.000 0.245 241 I C 2.619 178.791 176.117 0.092 0.000 1.100 241 I CA 0.764 62.107 61.300 0.071 0.000 1.374 241 I CB -0.149 37.898 38.000 0.078 0.000 1.057 241 I HN 0.151 nan 8.210 nan 0.000 0.413 242 I N 0.567 121.175 120.570 0.064 0.000 2.252 242 I HA -0.261 3.910 4.170 0.001 0.000 0.245 242 I C 2.431 178.599 176.117 0.086 0.000 1.102 242 I CA 1.451 62.788 61.300 0.062 0.000 1.385 242 I CB -0.329 37.687 38.000 0.026 0.000 1.064 242 I HN 0.257 nan 8.210 nan 0.000 0.414 243 E N 0.636 120.873 120.200 0.062 0.000 2.051 243 E HA -0.206 4.144 4.350 0.001 0.000 0.192 243 E C 2.344 178.982 176.600 0.063 0.000 0.991 243 E CA 1.001 57.433 56.400 0.053 0.000 0.799 243 E CB -0.133 29.587 29.700 0.033 0.000 0.748 243 E HN 0.429 nan 8.360 nan 0.000 0.449 244 R N 0.089 120.627 120.500 0.064 0.000 2.096 244 R HA -0.130 4.211 4.340 0.001 0.000 0.235 244 R C 2.539 178.877 176.300 0.063 0.000 1.127 244 R CA 1.161 57.291 56.100 0.051 0.000 0.968 244 R CB -0.421 29.904 30.300 0.042 0.000 0.861 244 R HN 0.327 nan 8.270 nan 0.000 0.440 245 H N 0.784 119.866 119.070 0.020 0.000 2.387 245 H HA -0.132 4.424 4.556 0.001 0.000 0.299 245 H C 1.957 177.297 175.328 0.020 0.000 1.090 245 H CA 1.788 57.850 56.048 0.024 0.000 1.332 245 H CB 0.373 30.158 29.762 0.039 0.000 1.386 245 H HN 0.109 nan 8.280 nan 0.000 0.516 246 Q N 0.764 120.667 119.800 0.171 0.000 2.167 246 Q HA 0.005 4.346 4.340 0.001 0.000 0.202 246 Q C 2.327 178.343 176.000 0.027 0.000 0.970 246 Q CA 1.648 57.517 55.803 0.110 0.000 0.855 246 Q CB -0.458 28.336 28.738 0.094 0.000 0.911 246 Q HN 0.465 nan 8.270 nan 0.000 0.438 247 A N 0.596 123.424 122.820 0.014 0.000 1.933 247 A HA -0.158 4.163 4.320 0.001 0.000 0.218 247 A C 1.931 179.494 177.584 -0.034 0.000 1.175 247 A CA 1.414 53.447 52.037 -0.006 0.000 0.628 247 A CB -0.443 18.556 19.000 -0.002 0.000 0.814 247 A HN 0.218 nan 8.150 nan 0.000 0.444 248 K N -0.087 120.269 120.400 -0.074 0.000 2.152 248 K HA -0.067 4.253 4.320 0.001 0.000 0.206 248 K C 0.671 177.217 176.600 -0.091 0.000 1.048 248 K CA 0.664 56.886 56.287 -0.108 0.000 0.933 248 K CB -0.545 31.831 32.500 -0.206 0.000 0.721 248 K HN 0.529 nan 8.250 nan 0.000 0.447 249 L N 3.044 124.221 121.223 -0.078 0.000 2.511 249 L HA -0.016 4.324 4.340 0.001 0.000 0.239 249 L C -0.250 176.607 176.870 -0.022 0.000 1.400 249 L CA -0.090 54.725 54.840 -0.042 0.000 1.226 249 L CB -0.891 41.161 42.059 -0.011 0.000 1.475 249 L HN 0.139 nan 8.230 nan 0.000 0.428 250 E N 0.000 120.184 120.200 -0.026 0.000 2.725 250 E HA 0.000 4.350 4.350 0.001 0.000 0.291 250 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 250 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440