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 3e0n_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QPRVVPQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.009 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 T N 2.689 117.250 114.554 0.011 0.000 2.823 17 T HA 0.655 5.005 4.350 0.000 0.000 0.279 17 T C 0.794 175.497 174.700 0.005 0.000 0.998 17 T CA 0.862 62.972 62.100 0.017 0.000 0.994 17 T CB 1.445 70.329 68.868 0.028 0.000 0.960 17 T HN 1.333 nan 8.240 nan 0.000 0.448 18 G N 2.486 111.290 108.800 0.007 0.000 2.157 18 G HA2 -0.119 3.841 3.960 0.000 0.000 0.248 18 G HA3 -0.119 3.841 3.960 0.000 0.000 0.248 18 G C 0.540 175.442 174.900 0.002 0.000 0.979 18 G CA 0.286 45.389 45.100 0.006 0.000 0.650 18 G HN 1.168 nan 8.290 nan 0.000 0.529 19 G N -0.572 108.225 108.800 -0.005 0.000 2.890 19 G HA2 0.903 4.863 3.960 0.000 0.000 0.189 19 G HA3 0.903 4.863 3.960 0.000 0.000 0.189 19 G C 0.233 175.132 174.900 -0.002 0.000 1.342 19 G CA 0.743 45.837 45.100 -0.011 0.000 1.026 19 G HN 1.690 nan 8.290 nan 0.000 0.579 20 S N -2.027 113.671 115.700 -0.003 0.000 2.697 20 S HA 0.655 5.125 4.470 0.000 0.000 0.289 20 S C -0.630 173.974 174.600 0.006 0.000 1.149 20 S CA -0.578 57.629 58.200 0.011 0.000 0.850 20 S CB 1.487 64.704 63.200 0.029 0.000 1.151 20 S HN 0.529 nan 8.310 nan 0.000 0.491 21 S N 1.298 117.011 115.700 0.021 0.000 2.481 21 S HA 0.601 5.071 4.470 0.000 0.000 0.276 21 S C 0.590 175.221 174.600 0.051 0.000 1.247 21 S CA -0.334 57.884 58.200 0.030 0.000 1.053 21 S CB 0.242 63.471 63.200 0.049 0.000 0.925 21 S HN 1.037 nan 8.310 nan 0.000 0.491 22 A N 3.242 126.099 122.820 0.061 0.000 2.466 22 A HA 0.435 4.755 4.320 0.000 0.000 0.238 22 A C 0.608 178.226 177.584 0.055 0.000 1.074 22 A CA -0.579 51.523 52.037 0.108 0.000 0.774 22 A CB -0.036 19.089 19.000 0.208 0.000 1.015 22 A HN 0.934 nan 8.150 nan 0.000 0.498 23 V N -0.587 119.318 119.914 -0.015 0.000 2.904 23 V HA 0.703 4.823 4.120 0.000 0.000 0.305 23 V C 0.741 176.755 176.094 -0.133 0.000 1.067 23 V CA -0.654 61.604 62.300 -0.069 0.000 1.044 23 V CB 0.554 32.322 31.823 -0.092 0.000 1.050 23 V HN 1.645 nan 8.190 nan 0.000 0.475 24 A N 2.749 125.414 122.820 -0.259 0.000 2.540 24 A HA 0.522 4.842 4.320 0.000 0.000 0.239 24 A C 1.585 179.136 177.584 -0.054 0.000 1.061 24 A CA 0.596 52.445 52.037 -0.313 0.000 0.758 24 A CB -0.682 17.921 19.000 -0.661 0.000 0.991 24 A HN 2.796 nan 8.150 nan 0.000 0.502 25 G N 0.997 109.824 108.800 0.044 0.000 2.225 25 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 25 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 25 G C 1.066 175.750 174.900 -0.359 0.000 0.988 25 G CA 0.944 45.972 45.100 -0.120 0.000 0.625 25 G HN 0.882 nan 8.290 nan 0.000 0.527 26 Q N -1.094 118.449 119.800 -0.429 0.000 2.084 26 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 26 Q C 0.568 175.774 176.000 -1.325 0.000 0.978 26 Q CA 1.586 56.883 55.803 -0.844 0.000 0.844 26 Q CB -0.021 28.212 28.738 -0.842 0.000 0.898 26 Q HN 0.724 nan 8.270 nan 0.000 0.426 27 W N 0.070 120.972 121.300 -0.664 0.000 2.148 27 W HA 0.321 4.982 4.660 0.001 0.000 0.288 27 W C -1.951 173.909 176.519 -1.099 0.000 0.920 27 W CA -1.527 55.121 57.345 -1.162 0.000 1.904 27 W CB 1.216 30.184 29.460 -0.820 0.000 2.083 27 W HN 0.132 nan 8.180 nan 0.000 0.398 28 P HA -0.130 nan 4.420 nan 0.000 0.237 28 P C 0.731 177.959 177.300 -0.119 0.000 1.178 28 P CA 1.126 64.017 63.100 -0.348 0.000 0.766 28 P CB -0.044 31.505 31.700 -0.252 0.000 0.876 29 W N -0.621 120.710 121.300 0.052 0.000 3.197 29 W HA 0.347 5.007 4.660 -0.000 0.000 0.274 29 W C 0.662 177.243 176.519 0.103 0.000 1.297 29 W CA -0.488 56.892 57.345 0.059 0.000 1.662 29 W CB -1.341 28.141 29.460 0.036 0.000 1.106 29 W HN -0.146 nan 8.180 nan 0.000 0.663 30 Q N 3.049 122.858 119.800 0.015 0.000 2.313 30 Q HA 0.323 4.663 4.340 0.000 0.000 0.266 30 Q C -0.211 175.942 176.000 0.256 0.000 0.989 30 Q CA -0.195 55.680 55.803 0.119 0.000 0.890 30 Q CB 1.100 29.799 28.738 -0.065 0.000 1.200 30 Q HN 0.246 nan 8.270 nan 0.000 0.396 31 V N 0.762 120.865 119.914 0.315 0.000 3.074 31 V HA 0.861 4.981 4.120 0.000 0.000 0.314 31 V C -0.684 175.676 176.094 0.444 0.000 1.117 31 V CA -0.661 61.842 62.300 0.339 0.000 1.014 31 V CB 1.978 33.934 31.823 0.221 0.000 1.057 31 V HN 0.749 nan 8.190 nan 0.000 0.438 32 S N 2.438 118.312 115.700 0.289 0.000 2.472 32 S HA 0.766 5.236 4.470 0.000 0.000 0.303 32 S C -0.795 173.898 174.600 0.156 0.000 1.099 32 S CA -0.754 57.595 58.200 0.249 0.000 1.077 32 S CB 0.919 64.021 63.200 -0.162 0.000 1.031 32 S HN 0.733 nan 8.310 nan 0.000 0.487 33 I N 4.722 125.365 120.570 0.123 0.000 2.378 33 I HA 0.369 4.539 4.170 0.000 0.000 0.291 33 I C 0.582 176.728 176.117 0.048 0.000 0.992 33 I CA -0.414 60.937 61.300 0.084 0.000 1.154 33 I CB 1.208 39.245 38.000 0.063 0.000 1.315 33 I HN 0.807 nan 8.210 nan 0.000 0.448 34 T N 2.853 117.473 114.554 0.110 0.000 2.918 34 T HA 0.604 4.954 4.350 0.000 0.000 0.286 34 T C -1.039 173.733 174.700 0.119 0.000 1.026 34 T CA -0.727 61.418 62.100 0.075 0.000 1.031 34 T CB 2.294 71.176 68.868 0.024 0.000 1.046 34 T HN 0.394 nan 8.240 nan 0.000 0.479 35 Y N 1.560 121.794 120.300 -0.110 0.000 2.338 35 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 35 Y C 0.177 175.954 175.900 -0.205 0.000 0.968 35 Y CA -0.506 57.407 58.100 -0.313 0.000 1.123 35 Y CB 0.632 38.849 38.460 -0.404 0.000 1.165 35 Y HN 0.999 nan 8.280 nan 0.000 0.452 39 V N 2.836 122.733 119.914 -0.029 0.000 2.427 39 V HA 0.382 4.502 4.120 0.000 0.000 0.286 39 V C 0.250 176.381 176.094 0.062 0.000 1.034 39 V CA -1.060 61.256 62.300 0.027 0.000 0.893 39 V CB 1.380 33.227 31.823 0.039 0.000 0.982 39 V HN 0.412 nan 8.190 nan 0.000 0.452 40 H N 4.749 123.822 119.070 0.005 0.000 2.929 40 H HA 0.158 4.714 4.556 -0.000 0.000 0.317 40 H C 0.459 175.828 175.328 0.067 0.000 1.031 40 H CA 0.727 56.785 56.048 0.016 0.000 1.466 40 H CB 1.714 31.461 29.762 -0.024 0.000 1.482 40 H HN 0.574 nan 8.280 nan 0.000 0.561 41 V N 2.998 122.625 119.914 -0.477 0.000 3.473 41 V HA 0.182 4.302 4.120 0.000 0.000 0.253 41 V C 0.754 176.620 176.094 -0.380 0.000 1.340 41 V CA 0.585 62.720 62.300 -0.274 0.000 1.103 41 V CB -0.498 31.296 31.823 -0.049 0.000 0.881 41 V HN 0.817 nan 8.190 nan 0.000 0.451 42 C N -1.323 117.632 119.300 -0.576 0.000 3.295 42 C HA 0.917 5.377 4.460 0.000 0.000 0.341 42 C C 0.454 175.424 174.990 -0.033 0.000 1.418 42 C CA -0.164 58.717 59.018 -0.229 0.000 1.240 42 C CB 0.964 28.620 27.740 -0.141 0.000 1.562 42 C HN 0.749 nan 8.230 nan 0.000 0.457 43 G N -0.704 108.180 108.800 0.140 0.000 2.613 43 G HA2 0.885 4.845 3.960 0.000 0.000 0.303 43 G HA3 0.885 4.845 3.960 0.000 0.000 0.303 43 G C -0.148 174.837 174.900 0.142 0.000 1.312 43 G CA -0.192 45.061 45.100 0.255 0.000 1.036 43 G HN 2.091 nan 8.290 nan 0.000 0.513 44 G N -1.864 107.042 108.800 0.177 0.000 2.600 44 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 44 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 44 G C -1.398 173.614 174.900 0.186 0.000 1.408 44 G CA -0.315 44.868 45.100 0.138 0.000 0.782 44 G HN 0.854 nan 8.290 nan 0.000 0.482 45 S N -0.378 115.432 115.700 0.183 0.000 2.561 45 S HA 0.475 4.945 4.470 0.000 0.000 0.303 45 S C -0.575 174.160 174.600 0.225 0.000 1.110 45 S CA -0.482 57.863 58.200 0.242 0.000 1.034 45 S CB 1.628 64.948 63.200 0.200 0.000 1.010 45 S HN 0.748 nan 8.310 nan 0.000 0.482 46 L N 5.024 126.410 121.223 0.272 0.000 2.462 46 L HA 0.251 4.591 4.340 0.000 0.000 0.272 46 L C 0.766 177.757 176.870 0.200 0.000 1.166 46 L CA 0.557 55.543 54.840 0.243 0.000 0.880 46 L CB 0.682 42.898 42.059 0.261 0.000 1.142 46 L HN 0.617 nan 8.230 nan 0.000 0.473 47 V N 0.998 121.029 119.914 0.196 0.000 3.477 47 V HA 0.507 4.627 4.120 0.000 0.000 0.297 47 V C 0.410 176.610 176.094 0.178 0.000 1.433 47 V CA 0.668 63.051 62.300 0.139 0.000 1.052 47 V CB -0.763 31.128 31.823 0.113 0.000 0.895 47 V HN 0.862 nan 8.190 nan 0.000 0.438 48 S N -0.227 115.640 115.700 0.277 0.000 2.703 48 S HA 0.295 4.765 4.470 0.000 0.000 0.273 48 S C 0.658 175.539 174.600 0.468 0.000 1.178 48 S CA 0.143 58.556 58.200 0.355 0.000 0.838 48 S CB 1.140 64.532 63.200 0.320 0.000 1.178 48 S HN 0.343 nan 8.310 nan 0.000 0.494 49 E N 0.288 120.735 120.200 0.411 0.000 2.333 49 E HA -0.159 4.191 4.350 0.000 0.000 0.198 49 E C 1.072 177.736 176.600 0.106 0.000 1.007 49 E CA 1.385 57.870 56.400 0.141 0.000 0.845 49 E CB -0.184 29.402 29.700 -0.190 0.000 0.766 49 E HN 0.735 nan 8.360 nan 0.000 0.507 50 Q N -1.345 118.540 119.800 0.141 0.000 2.113 50 Q HA 0.155 4.495 4.340 0.000 0.000 0.225 50 Q C -1.017 174.843 176.000 -0.233 0.000 0.786 50 Q CA -0.306 55.462 55.803 -0.057 0.000 0.989 50 Q CB 0.703 29.356 28.738 -0.142 0.000 1.174 50 Q HN 0.104 nan 8.270 nan 0.000 0.470 51 W N 0.001 121.345 121.300 0.073 0.000 2.761 51 W HA 0.623 5.283 4.660 -0.000 0.000 0.340 51 W C -0.756 175.808 176.519 0.075 0.000 1.072 51 W CA -0.618 56.759 57.345 0.055 0.000 1.215 51 W CB 1.584 31.063 29.460 0.032 0.000 1.420 51 W HN -0.319 nan 8.180 nan 0.000 0.519 52 V N 3.758 123.852 119.914 0.300 0.000 2.735 52 V HA 0.453 4.573 4.120 0.000 0.000 0.310 52 V C -1.092 175.129 176.094 0.211 0.000 1.061 52 V CA -1.084 61.344 62.300 0.213 0.000 0.913 52 V CB 1.864 33.768 31.823 0.135 0.000 1.005 52 V HN 0.318 nan 8.190 nan 0.000 0.428 53 L N 3.457 124.781 121.223 0.168 0.000 2.309 53 L HA 0.831 5.171 4.340 0.000 0.000 0.282 53 L C 0.102 177.026 176.870 0.090 0.000 1.036 53 L CA 0.991 55.912 54.840 0.135 0.000 0.806 53 L CB 1.715 43.849 42.059 0.124 0.000 1.220 53 L HN 0.827 nan 8.230 nan 0.000 0.429 54 S N 2.593 118.320 115.700 0.045 0.000 2.903 54 S HA 0.920 5.390 4.470 0.000 0.000 0.314 54 S C -1.309 173.244 174.600 -0.078 0.000 1.177 54 S CA -0.088 58.105 58.200 -0.012 0.000 0.859 54 S CB 1.133 64.308 63.200 -0.040 0.000 1.265 54 S HN 0.877 nan 8.310 nan 0.000 0.584 55 A N 0.526 123.246 122.820 -0.167 0.000 2.305 55 A HA 0.766 5.086 4.320 0.000 0.000 0.322 55 A C 1.011 178.376 177.584 -0.364 0.000 1.187 55 A CA 0.079 51.966 52.037 -0.249 0.000 0.825 55 A CB 0.684 19.493 19.000 -0.319 0.000 1.164 55 A HN 1.317 nan 8.150 nan 0.000 0.498 56 A N 1.454 124.017 122.820 -0.429 0.000 2.019 56 A HA -0.111 4.209 4.320 0.000 0.000 0.219 56 A C 1.360 178.558 177.584 -0.643 0.000 1.164 56 A CA 1.453 53.136 52.037 -0.591 0.000 0.644 56 A CB -0.904 17.537 19.000 -0.931 0.000 0.805 56 A HN 1.043 nan 8.150 nan 0.000 0.449 57 H N 0.372 119.122 119.070 -0.534 0.000 3.775 57 H HA 0.263 4.819 4.556 0.001 0.000 0.200 57 H C -0.468 174.806 175.328 -0.090 0.000 1.655 57 H CA 0.138 56.063 56.048 -0.205 0.000 1.359 57 H CB -0.616 29.148 29.762 0.003 0.000 1.643 57 H HN 0.373 nan 8.280 nan 0.000 0.706 64 Y N 1.245 121.571 120.300 0.043 0.000 2.376 64 Y HA 0.673 5.223 4.550 -0.000 0.000 0.325 64 Y C 0.704 176.609 175.900 0.009 0.000 1.199 64 Y CA -0.065 58.081 58.100 0.076 0.000 1.206 64 Y CB 0.878 39.407 38.460 0.116 0.000 1.229 64 Y HN 0.270 nan 8.280 nan 0.000 0.480 65 E N 0.730 121.036 120.200 0.177 0.000 2.367 65 E HA 0.602 4.952 4.350 0.000 0.000 0.273 65 E C -1.671 174.986 176.600 0.095 0.000 0.903 65 E CA -0.944 55.511 56.400 0.091 0.000 0.764 65 E CB 2.901 32.620 29.700 0.030 0.000 1.252 65 E HN 0.261 nan 8.360 nan 0.000 0.446 66 V N 2.244 122.196 119.914 0.062 0.000 2.448 66 V HA 0.331 4.451 4.120 0.000 0.000 0.295 66 V C -0.400 175.719 176.094 0.042 0.000 1.025 66 V CA -0.737 61.600 62.300 0.062 0.000 0.859 66 V CB 1.665 33.523 31.823 0.058 0.000 0.988 66 V HN 0.502 nan 8.190 nan 0.000 0.431 67 K N 4.630 125.049 120.400 0.032 0.000 2.235 67 K HA 0.760 5.080 4.320 0.000 0.000 0.266 67 K C -1.485 175.143 176.600 0.047 0.000 0.980 67 K CA -0.514 55.774 56.287 0.001 0.000 0.849 67 K CB 1.132 33.587 32.500 -0.075 0.000 1.098 67 K HN 0.531 nan 8.250 nan 0.000 0.445 68 L N 2.522 123.784 121.223 0.064 0.000 2.330 68 L HA 0.567 4.907 4.340 0.000 0.000 0.271 68 L C 1.084 178.014 176.870 0.100 0.000 1.013 68 L CA -0.127 54.782 54.840 0.116 0.000 0.816 68 L CB 1.953 44.090 42.059 0.129 0.000 1.287 68 L HN 0.904 nan 8.230 nan 0.000 0.435 69 G N 0.779 109.666 108.800 0.144 0.000 2.162 69 G HA2 -0.134 3.826 3.960 0.000 0.000 0.260 69 G HA3 -0.134 3.826 3.960 0.000 0.000 0.260 69 G C 0.150 175.104 174.900 0.090 0.000 0.976 69 G CA 0.123 45.309 45.100 0.143 0.000 0.655 69 G HN 0.978 nan 8.290 nan 0.000 0.533 70 A N 0.405 123.295 122.820 0.117 0.000 2.304 70 A HA 0.746 5.066 4.320 0.000 0.000 0.323 70 A C 1.012 178.774 177.584 0.297 0.000 1.195 70 A CA 0.415 52.504 52.037 0.086 0.000 0.826 70 A CB 0.472 19.432 19.000 -0.067 0.000 1.184 70 A HN 0.848 nan 8.150 nan 0.000 0.496 71 H N 1.342 120.489 119.070 0.129 0.000 2.451 71 H HA 0.137 4.693 4.556 -0.000 0.000 0.294 71 H C -0.017 175.509 175.328 0.330 0.000 1.028 71 H CA 0.555 56.750 56.048 0.245 0.000 1.349 71 H CB 0.046 29.872 29.762 0.108 0.000 1.444 71 H HN 0.664 nan 8.280 nan 0.000 0.538 72 Q N 1.072 120.576 119.800 -0.492 0.000 2.368 72 Q HA 0.255 4.595 4.340 0.000 0.000 0.256 72 Q C 1.002 176.867 176.000 -0.225 0.000 0.980 72 Q CA -0.398 55.240 55.803 -0.275 0.000 0.887 72 Q CB 2.242 30.737 28.738 -0.405 0.000 1.221 72 Q HN 0.286 nan 8.270 nan 0.000 0.458 73 L N 1.776 122.831 121.223 -0.281 0.000 2.191 73 L HA -0.161 4.179 4.340 0.000 0.000 0.212 73 L C 0.350 177.045 176.870 -0.293 0.000 1.103 73 L CA 1.126 55.661 54.840 -0.509 0.000 0.769 73 L CB 0.217 41.754 42.059 -0.871 0.000 0.908 73 L HN 0.657 nan 8.230 nan 0.000 0.438 74 D N -0.791 119.495 120.400 -0.191 0.000 2.427 74 D HA 0.120 4.760 4.640 0.000 0.000 0.224 74 D C -0.108 176.143 176.300 -0.082 0.000 1.157 74 D CA 0.236 54.165 54.000 -0.118 0.000 0.828 74 D CB 0.644 41.394 40.800 -0.083 0.000 0.974 74 D HN -0.005 nan 8.370 nan 0.000 0.498 75 S N 0.258 115.895 115.700 -0.106 0.000 2.502 75 S HA 0.229 4.699 4.470 0.000 0.000 0.304 75 S C -0.585 173.988 174.600 -0.045 0.000 1.097 75 S CA -0.771 57.394 58.200 -0.060 0.000 1.045 75 S CB 1.671 64.811 63.200 -0.100 0.000 1.019 75 S HN 0.209 nan 8.310 nan 0.000 0.481 76 Y N 2.767 123.022 120.300 -0.076 0.000 2.702 76 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 76 Y C 0.314 176.178 175.900 -0.060 0.000 1.235 76 Y CA 0.685 58.747 58.100 -0.064 0.000 1.492 76 Y CB 0.454 38.885 38.460 -0.047 0.000 1.308 76 Y HN 0.569 nan 8.280 nan 0.000 0.589 77 S N 4.365 119.424 115.700 -1.068 0.000 2.575 77 S HA 0.191 4.661 4.470 0.000 0.000 0.278 77 S C 0.240 174.271 174.600 -0.947 0.000 1.139 77 S CA -0.677 57.059 58.200 -0.773 0.000 0.954 77 S CB 1.416 64.394 63.200 -0.369 0.000 1.054 77 S HN 0.929 nan 8.310 nan 0.000 0.483 78 E N 2.027 121.901 120.200 -0.543 0.000 2.338 78 E HA -0.093 4.257 4.350 0.000 0.000 0.197 78 E C 0.229 176.721 176.600 -0.181 0.000 1.007 78 E CA 0.942 57.198 56.400 -0.241 0.000 0.849 78 E CB 0.173 29.873 29.700 -0.000 0.000 0.774 78 E HN 0.653 nan 8.360 nan 0.000 0.506 79 D N 0.102 120.357 120.400 -0.241 0.000 2.349 79 D HA 0.038 4.678 4.640 0.000 0.000 0.215 79 D C 0.191 176.425 176.300 -0.110 0.000 1.016 79 D CA 0.189 54.087 54.000 -0.171 0.000 0.870 79 D CB 0.275 40.829 40.800 -0.410 0.000 0.917 79 D HN 0.100 nan 8.370 nan 0.000 0.524 80 A N 0.960 123.675 122.820 -0.174 0.000 2.354 80 A HA 0.389 4.709 4.320 0.000 0.000 0.269 80 A C 0.274 177.821 177.584 -0.061 0.000 1.109 80 A CA -0.082 51.887 52.037 -0.114 0.000 0.800 80 A CB 0.715 19.605 19.000 -0.183 0.000 1.045 80 A HN -0.099 nan 8.150 nan 0.000 0.489 81 K N 0.729 121.123 120.400 -0.010 0.000 2.375 81 K HA 0.651 4.971 4.320 0.000 0.000 0.249 81 K C -1.540 175.065 176.600 0.007 0.000 0.942 81 K CA -0.670 55.621 56.287 0.007 0.000 0.806 81 K CB 2.547 35.068 32.500 0.035 0.000 1.227 81 K HN 0.381 nan 8.250 nan 0.000 0.430 82 V N 1.124 121.041 119.914 0.005 0.000 2.588 82 V HA 0.482 4.602 4.120 0.000 0.000 0.304 82 V C -0.740 175.359 176.094 0.008 0.000 1.042 82 V CA -0.627 61.675 62.300 0.005 0.000 0.877 82 V CB 1.802 33.623 31.823 -0.004 0.000 0.996 82 V HN 0.830 nan 8.190 nan 0.000 0.425 83 S N 2.695 118.403 115.700 0.012 0.000 2.570 83 S HA 0.795 5.265 4.470 0.000 0.000 0.286 83 S C -0.148 174.456 174.600 0.008 0.000 1.099 83 S CA -0.105 58.098 58.200 0.004 0.000 0.913 83 S CB 2.129 65.328 63.200 -0.002 0.000 1.085 83 S HN 1.003 nan 8.310 nan 0.000 0.480 84 T N 1.487 116.040 114.554 -0.001 0.000 2.849 84 T HA 0.670 5.020 4.350 0.000 0.000 0.276 84 T C -0.180 174.514 174.700 -0.010 0.000 0.971 84 T CA -0.853 61.254 62.100 0.011 0.000 0.949 84 T CB 0.278 69.151 68.868 0.007 0.000 1.093 84 T HN 0.543 nan 8.240 nan 0.000 0.545 85 L N 1.197 122.422 121.223 0.003 0.000 2.329 85 L HA 0.495 4.835 4.340 0.000 0.000 0.279 85 L C 1.299 178.137 176.870 -0.053 0.000 1.014 85 L CA -0.961 53.852 54.840 -0.045 0.000 0.814 85 L CB 2.015 44.056 42.059 -0.030 0.000 1.257 85 L HN 0.945 nan 8.230 nan 0.000 0.424 86 K N -0.643 119.688 120.400 -0.115 0.000 2.354 86 K HA 0.251 4.571 4.320 0.000 0.000 0.194 86 K C -0.335 176.214 176.600 -0.084 0.000 1.038 86 K CA 0.017 56.248 56.287 -0.093 0.000 1.052 86 K CB 0.757 33.190 32.500 -0.111 0.000 0.861 86 K HN 0.423 nan 8.250 nan 0.000 0.535 87 D N 0.233 120.561 120.400 -0.119 0.000 2.717 87 D HA 0.422 5.062 4.640 0.000 0.000 0.223 87 D C -1.646 174.635 176.300 -0.032 0.000 1.240 87 D CA -0.541 53.431 54.000 -0.046 0.000 0.801 87 D CB 1.875 42.663 40.800 -0.020 0.000 1.556 87 D HN 0.142 nan 8.370 nan 0.000 0.462 88 I N 2.864 123.446 120.570 0.021 0.000 2.499 88 I HA 0.441 4.611 4.170 0.000 0.000 0.288 88 I C -0.477 175.698 176.117 0.098 0.000 1.048 88 I CA -0.654 60.660 61.300 0.023 0.000 1.062 88 I CB 1.958 39.919 38.000 -0.066 0.000 1.238 88 I HN 0.262 nan 8.210 nan 0.000 0.426 89 I N 8.095 128.766 120.570 0.168 0.000 2.495 89 I HA 0.314 4.484 4.170 0.000 0.000 0.277 89 I C -2.390 173.906 176.117 0.299 0.000 1.045 89 I CA -1.775 59.662 61.300 0.229 0.000 1.135 89 I CB 1.498 39.646 38.000 0.247 0.000 1.241 89 I HN 0.218 nan 8.210 nan 0.000 0.469 90 P HA 0.040 nan 4.420 nan 0.000 0.276 90 P C -0.401 176.978 177.300 0.132 0.000 1.244 90 P CA -0.045 63.128 63.100 0.122 0.000 0.801 90 P CB 0.682 32.413 31.700 0.052 0.000 1.006 91 H N 3.675 122.625 119.070 -0.200 0.000 2.928 91 H HA 0.023 4.579 4.556 -0.000 0.000 0.338 91 H C -1.218 174.009 175.328 -0.168 0.000 1.047 91 H CA -0.800 54.912 56.048 -0.559 0.000 1.435 91 H CB 0.697 29.991 29.762 -0.780 0.000 1.428 91 H HN 0.253 nan 8.280 nan 0.000 0.590 92 P HA -0.116 nan 4.420 nan 0.000 0.229 92 P C 1.229 178.513 177.300 -0.027 0.000 1.160 92 P CA 0.914 63.902 63.100 -0.187 0.000 0.777 92 P CB 0.154 31.735 31.700 -0.199 0.000 0.814 93 S N -2.021 113.760 115.700 0.135 0.000 2.515 93 S HA -0.125 4.345 4.470 0.000 0.000 0.231 93 S C 0.771 175.457 174.600 0.143 0.000 0.987 93 S CA -0.320 57.994 58.200 0.190 0.000 0.936 93 S CB -1.344 62.024 63.200 0.280 0.000 0.766 93 S HN 0.060 nan 8.310 nan 0.000 0.528 94 Y N 1.823 122.155 120.300 0.052 0.000 2.465 94 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 94 Y C -0.605 175.295 175.900 0.001 0.000 1.102 94 Y CA -1.173 56.936 58.100 0.014 0.000 1.358 94 Y CB 0.249 38.710 38.460 0.002 0.000 1.213 94 Y HN 0.101 nan 8.280 nan 0.000 0.525 95 L N 5.887 126.589 121.223 -0.868 0.000 2.333 95 L HA 0.320 4.660 4.340 0.000 0.000 0.280 95 L C -0.456 175.812 176.870 -1.004 0.000 1.004 95 L CA -0.836 53.598 54.840 -0.676 0.000 0.820 95 L CB 1.666 43.515 42.059 -0.350 0.000 1.247 95 L HN 0.617 nan 8.230 nan 0.000 0.416 96 Q N 2.728 122.167 119.800 -0.601 0.000 2.286 96 Q HA 0.114 4.454 4.340 0.000 0.000 0.290 96 Q C 0.236 176.106 176.000 -0.216 0.000 1.049 96 Q CA 0.945 56.575 55.803 -0.288 0.000 0.923 96 Q CB 0.320 29.029 28.738 -0.049 0.000 1.183 96 Q HN 0.474 nan 8.270 nan 0.000 0.383 97 E N 0.187 120.307 120.200 -0.133 0.000 3.916 97 E HA -0.174 4.176 4.350 0.000 0.000 0.331 97 E C -0.123 176.355 176.600 -0.204 0.000 0.729 97 E CA 1.340 57.654 56.400 -0.143 0.000 1.222 97 E CB -1.961 27.670 29.700 -0.116 0.000 1.633 97 E HN 0.695 nan 8.360 nan 0.000 0.437 98 G N 0.015 108.664 108.800 -0.251 0.000 2.434 98 G HA2 0.471 4.431 3.960 0.000 0.000 0.330 98 G HA3 0.471 4.431 3.960 0.000 0.000 0.330 98 G C 0.920 175.693 174.900 -0.212 0.000 1.155 98 G CA 0.166 45.116 45.100 -0.250 0.000 0.917 98 G HN 0.115 nan 8.290 nan 0.000 0.493 99 S N -0.403 115.160 115.700 -0.229 0.000 2.439 99 S HA 0.011 4.481 4.470 0.000 0.000 0.224 99 S C 1.143 175.770 174.600 0.046 0.000 1.029 99 S CA 0.281 58.362 58.200 -0.199 0.000 0.946 99 S CB -0.216 62.761 63.200 -0.371 0.000 0.797 99 S HN 0.544 nan 8.310 nan 0.000 0.504 100 Q N 1.807 121.627 119.800 0.033 0.000 2.330 100 Q HA 0.434 4.774 4.340 0.000 0.000 0.279 100 Q C 0.966 177.064 176.000 0.164 0.000 1.024 100 Q CA 1.274 57.133 55.803 0.094 0.000 0.900 100 Q CB 0.064 28.828 28.738 0.044 0.000 1.221 100 Q HN 0.768 nan 8.270 nan 0.000 0.396 101 G N 3.683 112.563 108.800 0.133 0.000 2.176 101 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 101 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 101 G C -0.362 174.513 174.900 -0.041 0.000 1.024 101 G CA 0.181 45.286 45.100 0.008 0.000 0.755 101 G HN 0.751 nan 8.290 nan 0.000 0.507 102 D N 0.300 120.686 120.400 -0.023 0.000 2.608 102 D HA 0.487 5.127 4.640 0.000 0.000 0.224 102 D C 0.379 176.541 176.300 -0.230 0.000 1.123 102 D CA 0.086 54.033 54.000 -0.087 0.000 1.030 102 D CB -0.447 40.432 40.800 0.131 0.000 1.093 102 D HN 0.625 nan 8.370 nan 0.000 0.497 103 I N 0.519 120.894 120.570 -0.325 0.000 2.785 103 I HA 0.605 4.775 4.170 0.000 0.000 0.293 103 I C -2.087 173.948 176.117 -0.137 0.000 1.446 103 I CA -0.551 60.592 61.300 -0.262 0.000 1.028 103 I CB 1.695 39.418 38.000 -0.462 0.000 1.349 103 I HN 0.188 nan 8.210 nan 0.000 0.438 104 A N 7.219 130.037 122.820 -0.004 0.000 2.520 104 A HA 0.748 5.068 4.320 0.000 0.000 0.298 104 A C -1.946 175.751 177.584 0.189 0.000 1.051 104 A CA -0.514 51.591 52.037 0.114 0.000 0.690 104 A CB 1.656 20.639 19.000 -0.028 0.000 1.281 104 A HN 0.645 nan 8.150 nan 0.000 0.402 105 L N 2.104 123.498 121.223 0.285 0.000 2.292 105 L HA 0.557 4.897 4.340 0.000 0.000 0.284 105 L C -0.759 176.311 176.870 0.333 0.000 1.065 105 L CA -0.286 54.732 54.840 0.296 0.000 0.806 105 L CB 1.155 43.333 42.059 0.197 0.000 1.175 105 L HN 0.596 nan 8.230 nan 0.000 0.431 106 L N 3.862 125.268 121.223 0.305 0.000 2.362 106 L HA 0.494 4.834 4.340 0.000 0.000 0.275 106 L C -0.465 176.330 176.870 -0.125 0.000 0.998 106 L CA -0.477 54.405 54.840 0.071 0.000 0.820 106 L CB 1.913 43.966 42.059 -0.009 0.000 1.270 106 L HN 0.582 nan 8.230 nan 0.000 0.415 107 Q N 3.363 122.841 119.800 -0.536 0.000 2.307 107 Q HA 0.532 4.872 4.340 0.000 0.000 0.262 107 Q C -1.087 174.594 176.000 -0.532 0.000 0.961 107 Q CA -0.685 54.457 55.803 -1.102 0.000 0.882 107 Q CB 1.627 29.450 28.738 -1.526 0.000 1.264 107 Q HN 0.577 nan 8.270 nan 0.000 0.446 108 L N 2.315 123.286 121.223 -0.420 0.000 2.452 108 L HA 0.112 4.452 4.340 0.000 0.000 0.267 108 L C 1.387 178.133 176.870 -0.206 0.000 1.188 108 L CA -0.241 54.469 54.840 -0.217 0.000 0.821 108 L CB 0.860 42.837 42.059 -0.137 0.000 1.102 108 L HN 0.800 nan 8.230 nan 0.000 0.470 109 S N 0.680 116.305 115.700 -0.124 0.000 2.400 109 S HA -0.030 4.440 4.470 0.000 0.000 0.232 109 S C 0.619 175.165 174.600 -0.090 0.000 1.025 109 S CA 1.138 59.279 58.200 -0.098 0.000 0.993 109 S CB -0.137 63.029 63.200 -0.056 0.000 0.808 109 S HN 0.459 nan 8.310 nan 0.000 0.478 110 R N 0.341 120.791 120.500 -0.083 0.000 2.771 110 R HA 0.404 4.744 4.340 0.000 0.000 0.274 110 R C -3.160 173.095 176.300 -0.074 0.000 0.987 110 R CA -2.395 53.663 56.100 -0.070 0.000 0.908 110 R CB 0.577 30.849 30.300 -0.046 0.000 1.213 110 R HN 0.021 nan 8.270 nan 0.000 0.468 111 P HA 0.116 nan 4.420 nan 0.000 0.269 111 P C -0.305 176.951 177.300 -0.072 0.000 1.209 111 P CA -0.248 62.809 63.100 -0.073 0.000 0.776 111 P CB 0.410 32.064 31.700 -0.076 0.000 0.876 112 I N -1.203 119.324 120.570 -0.071 0.000 2.707 112 I HA 0.536 4.706 4.170 0.000 0.000 0.309 112 I C 0.079 176.103 176.117 -0.155 0.000 1.001 112 I CA -0.744 60.525 61.300 -0.052 0.000 1.129 112 I CB 0.398 38.419 38.000 0.036 0.000 1.308 112 I HN 0.065 nan 8.210 nan 0.000 0.466 113 T N 4.327 118.825 114.554 -0.094 0.000 2.806 113 T HA 0.489 4.839 4.350 0.000 0.000 0.290 113 T C -0.137 174.573 174.700 0.017 0.000 0.966 113 T CA 0.023 62.042 62.100 -0.134 0.000 1.060 113 T CB -0.013 68.827 68.868 -0.046 0.000 0.927 113 T HN 0.236 nan 8.240 nan 0.000 0.485 114 F N 2.335 122.314 119.950 0.048 0.000 2.485 114 F HA 0.486 5.013 4.527 0.000 0.000 0.327 114 F C 1.385 177.209 175.800 0.039 0.000 1.203 114 F CA -0.822 57.209 58.000 0.051 0.000 1.295 114 F CB 0.266 39.296 39.000 0.050 0.000 1.191 114 F HN 0.672 nan 8.300 nan 0.000 0.588 115 S N 0.626 116.469 115.700 0.240 0.000 2.727 115 S HA 0.390 4.860 4.470 0.000 0.000 0.278 115 S C 0.655 175.235 174.600 -0.033 0.000 1.186 115 S CA -0.932 57.332 58.200 0.107 0.000 0.836 115 S CB 1.575 64.865 63.200 0.150 0.000 1.186 115 S HN 0.644 nan 8.310 nan 0.000 0.499 116 R N -0.539 119.836 120.500 -0.208 0.000 2.159 116 R HA -0.092 4.248 4.340 0.000 0.000 0.237 116 R C 0.706 176.640 176.300 -0.610 0.000 1.131 116 R CA 1.807 57.615 56.100 -0.488 0.000 0.982 116 R CB -0.457 29.381 30.300 -0.770 0.000 0.868 116 R HN 0.760 nan 8.270 nan 0.000 0.453 117 Y N -0.682 119.601 120.300 -0.029 0.000 2.449 117 Y HA 0.349 4.899 4.550 -0.000 0.000 0.254 117 Y C 0.154 176.047 175.900 -0.011 0.000 1.140 117 Y CA -0.080 57.995 58.100 -0.041 0.000 1.272 117 Y CB 0.766 39.215 38.460 -0.019 0.000 1.114 117 Y HN -0.084 nan 8.280 nan 0.000 0.525 118 I N 1.403 122.044 120.570 0.118 0.000 2.531 118 I HA 0.401 4.571 4.170 0.000 0.000 0.283 118 I C -0.804 175.363 176.117 0.085 0.000 1.083 118 I CA -0.563 60.826 61.300 0.149 0.000 1.071 118 I CB 1.407 39.546 38.000 0.233 0.000 1.210 118 I HN -0.131 nan 8.210 nan 0.000 0.450 119 R N 6.006 126.493 120.500 -0.022 0.000 2.643 119 R HA 0.483 4.823 4.340 0.000 0.000 0.269 119 R C -3.007 173.234 176.300 -0.098 0.000 1.037 119 R CA -1.620 54.298 56.100 -0.303 0.000 0.894 119 R CB 3.189 33.408 30.300 -0.134 0.000 1.238 119 R HN 0.197 nan 8.270 nan 0.000 0.459 120 P HA 0.279 nan 4.420 nan 0.000 0.281 120 P C -0.485 176.777 177.300 -0.064 0.000 1.249 120 P CA -0.424 62.637 63.100 -0.065 0.000 0.810 120 P CB 1.289 32.918 31.700 -0.119 0.000 1.008 121 I N 1.027 121.478 120.570 -0.197 0.000 2.499 121 I HA 0.151 4.321 4.170 0.000 0.000 0.296 121 I C 0.229 176.146 176.117 -0.333 0.000 0.992 121 I CA -0.498 60.423 61.300 -0.632 0.000 1.297 121 I CB 1.187 38.424 38.000 -1.271 0.000 1.410 121 I HN 0.254 nan 8.210 nan 0.000 0.507 122 S N 6.940 122.429 115.700 -0.352 0.000 2.549 122 S HA 0.310 4.780 4.470 0.000 0.000 0.279 122 S C -0.216 174.369 174.600 -0.025 0.000 1.321 122 S CA -0.489 57.606 58.200 -0.175 0.000 1.054 122 S CB 0.437 63.464 63.200 -0.288 0.000 0.899 122 S HN 0.375 nan 8.310 nan 0.000 0.497 123 L N 5.556 126.816 121.223 0.062 0.000 2.349 123 L HA 0.350 4.690 4.340 0.000 0.000 0.275 123 L C -1.924 175.085 176.870 0.231 0.000 1.115 123 L CA -2.014 52.902 54.840 0.127 0.000 0.820 123 L CB 0.580 42.692 42.059 0.087 0.000 1.135 123 L HN 0.374 nan 8.230 nan 0.000 0.445 124 P HA 0.166 nan 4.420 nan 0.000 0.280 124 P C -0.730 176.648 177.300 0.131 0.000 1.244 124 P CA -0.404 62.837 63.100 0.235 0.000 0.784 124 P CB 1.275 33.185 31.700 0.349 0.000 0.913 125 A N 3.432 126.289 122.820 0.062 0.000 2.346 125 A HA 0.423 4.743 4.320 0.000 0.000 0.252 125 A C 1.820 179.417 177.584 0.022 0.000 1.089 125 A CA 0.266 52.323 52.037 0.034 0.000 0.797 125 A CB -0.472 18.529 19.000 0.002 0.000 1.047 125 A HN 0.573 nan 8.150 nan 0.000 0.494 126 A N -0.346 122.485 122.820 0.018 0.000 1.948 126 A HA -0.191 4.129 4.320 0.000 0.000 0.220 126 A C 1.718 179.294 177.584 -0.014 0.000 1.177 126 A CA 2.005 54.048 52.037 0.011 0.000 0.636 126 A CB -0.517 18.486 19.000 0.005 0.000 0.815 126 A HN 0.829 nan 8.150 nan 0.000 0.449 127 Q N -0.545 119.233 119.800 -0.037 0.000 2.280 127 Q HA 0.398 4.738 4.340 0.000 0.000 0.202 127 Q C 0.355 176.290 176.000 -0.108 0.000 0.903 127 Q CA -0.041 55.725 55.803 -0.061 0.000 0.948 127 Q CB 0.048 28.749 28.738 -0.062 0.000 1.058 127 Q HN 0.623 nan 8.270 nan 0.000 0.493 128 A N 1.648 124.394 122.820 -0.124 0.000 2.477 128 A HA 0.315 4.635 4.320 0.000 0.000 0.246 128 A C 0.267 177.677 177.584 -0.290 0.000 1.078 128 A CA -0.109 51.760 52.037 -0.281 0.000 0.770 128 A CB 0.330 19.166 19.000 -0.275 0.000 1.011 128 A HN 0.246 nan 8.150 nan 0.000 0.494 129 S N 1.288 116.725 115.700 -0.438 0.000 2.526 129 S HA 0.813 5.283 4.470 0.000 0.000 0.293 129 S C -0.899 173.376 174.600 -0.543 0.000 1.092 129 S CA -0.586 57.436 58.200 -0.296 0.000 0.980 129 S CB 0.973 64.080 63.200 -0.156 0.000 1.048 129 S HN 0.410 nan 8.310 nan 0.000 0.483 130 F N 1.909 121.811 119.950 -0.080 0.000 2.467 130 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 130 F C -2.195 173.574 175.800 -0.052 0.000 1.123 130 F CA -2.035 55.920 58.000 -0.075 0.000 0.964 130 F CB 1.455 40.415 39.000 -0.067 0.000 1.136 130 F HN 0.394 nan 8.300 nan 0.000 0.447 131 P HA 0.089 nan 4.420 nan 0.000 0.271 131 P C -0.615 176.722 177.300 0.062 0.000 1.216 131 P CA -0.356 62.770 63.100 0.044 0.000 0.776 131 P CB 0.482 32.196 31.700 0.023 0.000 0.881 132 N N 1.187 119.911 118.700 0.040 0.000 2.395 132 N HA 0.160 4.900 4.740 0.000 0.000 0.246 132 N C 1.660 177.197 175.510 0.045 0.000 1.246 132 N CA 1.498 54.568 53.050 0.034 0.000 0.879 132 N CB -0.090 38.410 38.487 0.021 0.000 1.098 132 N HN 0.774 nan 8.380 nan 0.000 0.444 133 G N -0.362 108.465 108.800 0.045 0.000 2.225 133 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 133 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 133 G C 0.120 175.125 174.900 0.175 0.000 0.988 133 G CA 0.227 45.378 45.100 0.086 0.000 0.625 133 G HN 0.564 nan 8.290 nan 0.000 0.527 134 L N 2.230 123.532 121.223 0.132 0.000 2.540 134 L HA 0.460 4.800 4.340 0.000 0.000 0.276 134 L C 0.337 177.338 176.870 0.219 0.000 1.212 134 L CA -0.556 54.384 54.840 0.168 0.000 0.893 134 L CB -0.001 42.131 42.059 0.122 0.000 1.138 134 L HN 0.282 nan 8.230 nan 0.000 0.491 135 H N 4.399 123.484 119.070 0.025 0.000 2.864 135 H HA 0.317 4.873 4.556 0.000 0.000 0.281 135 H C 0.088 175.456 175.328 0.066 0.000 1.093 135 H CA -0.489 55.581 56.048 0.037 0.000 1.453 135 H CB 0.161 29.957 29.762 0.055 0.000 1.462 135 H HN 0.712 nan 8.280 nan 0.000 0.480 136 c N 2.068 120.720 118.600 0.086 0.000 2.423 136 c HA 0.646 5.216 4.570 0.000 0.000 0.378 136 c C 0.495 174.631 174.090 0.076 0.000 1.244 136 c CA -0.637 55.754 56.329 0.103 0.000 1.978 136 c CB 1.627 44.102 42.510 -0.057 0.000 2.252 136 c HN 0.741 nan 8.230 nan 0.000 0.526 137 T N 0.820 115.409 114.554 0.057 0.000 2.824 137 T HA 0.502 4.852 4.350 0.000 0.000 0.282 137 T C -0.841 173.675 174.700 -0.307 0.000 0.993 137 T CA -0.232 61.773 62.100 -0.157 0.000 0.967 137 T CB 1.535 70.191 68.868 -0.352 0.000 0.960 137 T HN 0.571 nan 8.240 nan 0.000 0.441 138 V N 4.295 124.049 119.914 -0.266 0.000 2.547 138 V HA 0.861 4.981 4.120 0.000 0.000 0.299 138 V C -0.217 175.673 176.094 -0.339 0.000 1.040 138 V CA -0.162 62.008 62.300 -0.217 0.000 0.913 138 V CB 1.634 33.455 31.823 -0.004 0.000 0.992 138 V HN 1.129 nan 8.190 nan 0.000 0.449 139 T N 2.587 116.927 114.554 -0.358 0.000 2.906 139 T HA 0.987 5.337 4.350 0.000 0.000 0.295 139 T C -0.168 174.331 174.700 -0.334 0.000 1.075 139 T CA -0.264 61.562 62.100 -0.457 0.000 1.005 139 T CB 1.755 70.197 68.868 -0.710 0.000 1.136 139 T HN 1.681 nan 8.240 nan 0.000 0.498 140 G N -0.625 107.910 108.800 -0.443 0.000 2.321 140 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 140 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 140 G C -1.340 173.303 174.900 -0.428 0.000 1.385 140 G CA -0.855 44.021 45.100 -0.374 0.000 0.856 140 G HN 0.683 nan 8.290 nan 0.000 0.584 141 W N 1.147 122.410 121.300 -0.062 0.000 3.102 141 W HA 0.399 5.059 4.660 -0.000 0.000 0.401 141 W C 1.059 177.536 176.519 -0.070 0.000 1.070 141 W CA -0.080 57.176 57.345 -0.148 0.000 1.921 141 W CB 0.839 30.061 29.460 -0.395 0.000 1.118 141 W HN 0.824 nan 8.180 nan 0.000 0.647 142 G N -0.438 108.478 108.800 0.193 0.000 2.553 142 G HA2 0.023 3.983 3.960 0.000 0.000 0.278 142 G HA3 0.023 3.983 3.960 0.000 0.000 0.278 142 G C -0.439 174.595 174.900 0.223 0.000 1.349 142 G CA -0.618 44.598 45.100 0.193 0.000 1.037 142 G HN 0.276 nan 8.290 nan 0.000 0.508 143 H N 2.369 121.489 119.070 0.084 0.000 3.596 143 H HA 0.042 4.598 4.556 -0.000 0.000 0.231 143 H C -1.318 174.032 175.328 0.036 0.000 1.234 143 H CA -1.295 54.788 56.048 0.058 0.000 1.498 143 H CB -0.328 29.466 29.762 0.053 0.000 1.668 143 H HN 0.283 nan 8.280 nan 0.000 0.555 154 P HA -0.018 nan 4.420 nan 0.000 0.271 154 P C -0.066 177.304 177.300 0.117 0.000 1.220 154 P CA -0.582 62.607 63.100 0.148 0.000 0.768 154 P CB 0.686 32.438 31.700 0.087 0.000 0.848 155 L N 3.973 125.229 121.223 0.057 0.000 2.540 155 L HA -0.014 4.326 4.340 0.000 0.000 0.276 155 L C 0.375 177.066 176.870 -0.299 0.000 1.212 155 L CA 1.031 55.552 54.840 -0.532 0.000 0.893 155 L CB -0.270 41.484 42.059 -0.508 0.000 1.138 155 L HN 0.320 nan 8.230 nan 0.000 0.491 156 Q N 4.860 124.440 119.800 -0.367 0.000 2.214 156 Q HA 0.394 4.734 4.340 0.000 0.000 0.251 156 Q C -0.896 174.948 176.000 -0.260 0.000 0.936 156 Q CA -0.407 55.272 55.803 -0.207 0.000 0.894 156 Q CB 1.767 30.422 28.738 -0.140 0.000 1.252 156 Q HN 0.768 nan 8.270 nan 0.000 0.448 157 Q N 0.598 120.293 119.800 -0.175 0.000 2.397 157 Q HA 0.787 5.127 4.340 0.000 0.000 0.275 157 Q C -1.492 174.428 176.000 -0.133 0.000 1.090 157 Q CA -1.076 54.584 55.803 -0.239 0.000 0.809 157 Q CB 2.144 30.789 28.738 -0.155 0.000 1.362 157 Q HN 0.382 nan 8.270 nan 0.000 0.431 158 L N 0.573 121.703 121.223 -0.156 0.000 2.505 158 L HA 0.425 4.765 4.340 0.000 0.000 0.266 158 L C -1.346 175.485 176.870 -0.065 0.000 0.954 158 L CA -0.226 54.570 54.840 -0.074 0.000 0.852 158 L CB 2.386 44.407 42.059 -0.063 0.000 1.282 158 L HN 0.903 nan 8.230 nan 0.000 0.403 159 E N 3.710 123.908 120.200 -0.003 0.000 2.290 159 E HA 0.574 4.924 4.350 0.000 0.000 0.277 159 E C -1.185 175.382 176.600 -0.055 0.000 1.035 159 E CA -0.483 55.931 56.400 0.023 0.000 0.873 159 E CB 0.945 30.718 29.700 0.122 0.000 1.029 159 E HN 0.557 nan 8.360 nan 0.000 0.419 160 V N 2.371 122.217 119.914 -0.113 0.000 2.760 160 V HA 0.652 4.772 4.120 0.000 0.000 0.309 160 V C -2.698 173.231 176.094 -0.275 0.000 1.077 160 V CA -2.484 59.708 62.300 -0.181 0.000 0.910 160 V CB 1.583 33.334 31.823 -0.121 0.000 1.008 160 V HN 0.606 nan 8.190 nan 0.000 0.424 161 P HA 0.427 nan 4.420 nan 0.000 0.284 161 P C -0.405 176.800 177.300 -0.158 0.000 1.253 161 P CA -0.425 62.487 63.100 -0.314 0.000 0.800 161 P CB 1.323 32.830 31.700 -0.323 0.000 0.961 162 L N 3.414 124.578 121.223 -0.099 0.000 2.453 162 L HA 0.248 4.588 4.340 0.000 0.000 0.272 162 L C 0.835 177.678 176.870 -0.044 0.000 1.182 162 L CA -0.023 54.769 54.840 -0.080 0.000 0.858 162 L CB -0.204 41.831 42.059 -0.040 0.000 1.120 162 L HN 0.263 nan 8.230 nan 0.000 0.474 163 I N 1.629 122.174 120.570 -0.041 0.000 2.493 163 I HA 0.201 4.371 4.170 0.000 0.000 0.298 163 I C 0.541 176.653 176.117 -0.008 0.000 0.998 163 I CA -0.469 60.818 61.300 -0.022 0.000 1.137 163 I CB 2.113 40.097 38.000 -0.027 0.000 1.310 163 I HN 0.693 nan 8.210 nan 0.000 0.445 164 S N 5.386 121.086 115.700 0.000 0.000 2.573 164 S HA 0.083 4.553 4.470 0.000 0.000 0.277 164 S C 1.306 175.911 174.600 0.008 0.000 1.346 164 S CA -0.450 57.755 58.200 0.007 0.000 1.034 164 S CB 0.809 64.014 63.200 0.008 0.000 0.879 164 S HN 0.828 nan 8.310 nan 0.000 0.528 165 R N 1.272 121.780 120.500 0.013 0.000 2.115 165 R HA -0.111 4.229 4.340 0.000 0.000 0.230 165 R C 1.250 177.561 176.300 0.018 0.000 1.111 165 R CA 1.622 57.733 56.100 0.018 0.000 0.976 165 R CB -0.710 29.604 30.300 0.023 0.000 0.870 165 R HN 0.678 nan 8.270 nan 0.000 0.445 166 E N 1.005 121.214 120.200 0.014 0.000 2.085 166 E HA -0.112 4.238 4.350 0.000 0.000 0.194 166 E C 1.990 178.598 176.600 0.014 0.000 0.994 166 E CA 2.275 58.684 56.400 0.014 0.000 0.801 166 E CB -0.380 29.326 29.700 0.010 0.000 0.743 166 E HN 0.370 nan 8.360 nan 0.000 0.453 167 T N -0.196 114.364 114.554 0.010 0.000 2.777 167 T HA -0.135 4.215 4.350 0.000 0.000 0.266 167 T C 2.035 176.739 174.700 0.008 0.000 1.040 167 T CA 1.241 63.345 62.100 0.008 0.000 1.141 167 T CB -0.511 68.359 68.868 0.003 0.000 0.868 167 T HN 0.279 nan 8.240 nan 0.000 0.444 168 c N 1.646 120.249 118.600 0.005 0.000 2.425 168 c HA -0.055 4.515 4.570 0.000 0.000 0.277 168 c C 2.757 176.862 174.090 0.025 0.000 1.280 168 c CA 0.648 56.978 56.329 0.002 0.000 1.744 168 c CB -1.421 41.085 42.510 -0.006 0.000 1.989 168 c HN 0.681 nan 8.230 nan 0.000 0.491 169 N N 1.091 119.811 118.700 0.032 0.000 2.084 169 N HA -0.136 4.604 4.740 0.000 0.000 0.190 169 N C 1.702 177.236 175.510 0.040 0.000 1.030 169 N CA 2.080 55.156 53.050 0.044 0.000 0.849 169 N CB -0.149 38.360 38.487 0.036 0.000 1.012 169 N HN 0.384 nan 8.380 nan 0.000 0.423 170 S N 0.012 115.729 115.700 0.028 0.000 2.348 170 S HA -0.048 4.422 4.470 0.000 0.000 0.221 170 S C 1.907 176.524 174.600 0.029 0.000 1.033 170 S CA 1.028 59.243 58.200 0.026 0.000 1.010 170 S CB -0.436 62.775 63.200 0.018 0.000 0.891 170 S HN 0.311 nan 8.310 nan 0.000 0.442 171 L N 0.312 121.550 121.223 0.026 0.000 2.083 171 L HA -0.105 4.235 4.340 0.000 0.000 0.209 171 L C 1.031 177.929 176.870 0.047 0.000 1.083 171 L CA 1.205 56.061 54.840 0.026 0.000 0.752 171 L CB -0.182 41.883 42.059 0.011 0.000 0.899 171 L HN 0.352 nan 8.230 nan 0.000 0.433 179 D N 0.354 120.778 120.400 0.041 0.000 2.594 179 D HA 0.271 4.911 4.640 0.000 0.000 0.256 179 D C 0.145 176.549 176.300 0.174 0.000 1.393 179 D CA -0.047 54.001 54.000 0.080 0.000 0.797 179 D CB 0.297 41.105 40.800 0.014 0.000 1.110 179 D HN -0.020 nan 8.370 nan 0.000 0.495 180 M N 0.217 119.897 119.600 0.133 0.000 2.593 180 M HA 0.562 5.042 4.480 0.000 0.000 0.290 180 M C -1.501 174.850 176.300 0.086 0.000 1.244 180 M CA -1.323 54.057 55.300 0.134 0.000 0.857 180 M CB 3.545 36.239 32.600 0.157 0.000 1.738 180 M HN -0.105 nan 8.290 nan 0.000 0.461 181 V N 1.427 121.387 119.914 0.076 0.000 2.760 181 V HA 0.713 4.833 4.120 0.000 0.000 0.309 181 V C -1.153 174.968 176.094 0.046 0.000 1.077 181 V CA -0.576 61.747 62.300 0.038 0.000 0.910 181 V CB 1.773 33.599 31.823 0.005 0.000 1.008 181 V HN 1.129 nan 8.190 nan 0.000 0.424 182 c N 4.648 123.248 118.600 -0.000 0.000 2.365 182 c HA 0.995 5.565 4.570 0.000 0.000 0.349 182 c C 0.539 174.625 174.090 -0.006 0.000 1.191 182 c CA 0.238 56.569 56.329 0.003 0.000 2.114 182 c CB 0.705 43.161 42.510 -0.090 0.000 2.367 182 c HN 1.861 nan 8.230 nan 0.000 0.530 183 A N 2.449 125.289 122.820 0.033 0.000 3.214 183 A HA 0.655 4.975 4.320 0.000 0.000 0.203 183 A C 0.683 178.268 177.584 0.001 0.000 0.960 183 A CA 0.422 52.424 52.037 -0.058 0.000 1.113 183 A CB -0.782 18.062 19.000 -0.259 0.000 1.280 183 A HN 2.411 nan 8.150 nan 0.000 0.573 189 D N 0.648 121.047 120.400 -0.002 0.000 2.710 189 D HA 0.491 5.131 4.640 0.000 0.000 0.276 189 D C -1.342 174.956 176.300 -0.004 0.000 1.267 189 D CA -0.338 53.661 54.000 -0.001 0.000 0.772 189 D CB 1.780 42.573 40.800 -0.012 0.000 1.299 189 D HN 0.384 nan 8.370 nan 0.000 0.421 190 A N -0.084 122.727 122.820 -0.015 0.000 2.287 190 A HA 0.672 4.992 4.320 0.000 0.000 0.273 190 A C 0.002 177.562 177.584 -0.040 0.000 1.091 190 A CA -0.084 51.932 52.037 -0.036 0.000 0.817 190 A CB 0.294 19.245 19.000 -0.081 0.000 1.069 190 A HN 0.633 nan 8.150 nan 0.000 0.492 191 c N -1.154 117.432 118.600 -0.024 0.000 3.308 191 c HA 0.484 5.054 4.570 0.000 0.000 0.360 191 c C -0.388 173.662 174.090 -0.067 0.000 1.695 191 c CA -0.838 55.479 56.329 -0.019 0.000 1.366 191 c CB 1.135 43.670 42.510 0.042 0.000 2.121 191 c HN 0.871 nan 8.230 nan 0.000 0.442 192 Q N 0.431 120.138 119.800 -0.155 0.000 2.304 192 Q HA 0.331 4.671 4.340 0.000 0.000 0.301 192 Q C 1.157 176.980 176.000 -0.294 0.000 1.063 192 Q CA 1.765 57.406 55.803 -0.271 0.000 0.947 192 Q CB -0.003 28.445 28.738 -0.484 0.000 1.201 192 Q HN 1.379 nan 8.270 nan 0.000 0.389 193 G N 3.265 112.012 108.800 -0.087 0.000 2.217 193 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 193 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 193 G C 0.432 175.455 174.900 0.206 0.000 0.990 193 G CA 0.280 45.431 45.100 0.084 0.000 0.627 193 G HN 0.614 nan 8.290 nan 0.000 0.522 194 D N 0.816 121.274 120.400 0.097 0.000 2.354 194 D HA 0.207 4.847 4.640 0.000 0.000 0.209 194 D C 1.401 177.737 176.300 0.059 0.000 1.015 194 D CA 0.646 54.701 54.000 0.091 0.000 0.867 194 D CB 0.152 40.966 40.800 0.023 0.000 0.933 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.500 115.228 115.700 0.047 0.000 2.558 195 S HA 0.281 4.751 4.470 0.000 0.000 0.287 195 S C 1.584 176.168 174.600 -0.026 0.000 1.321 195 S CA 0.891 59.105 58.200 0.024 0.000 1.048 195 S CB 0.907 64.115 63.200 0.014 0.000 0.844 195 S HN 0.472 nan 8.310 nan 0.000 0.512 196 G N 1.743 110.526 108.800 -0.028 0.000 2.253 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 196 G C 0.419 175.350 174.900 0.051 0.000 0.998 196 G CA 0.026 45.114 45.100 -0.021 0.000 0.621 196 G HN 1.134 nan 8.290 nan 0.000 0.524 197 G N 0.755 109.597 108.800 0.070 0.000 2.599 197 G HA2 0.623 4.583 3.960 0.000 0.000 0.264 197 G HA3 0.623 4.583 3.960 0.000 0.000 0.264 197 G C -2.106 172.853 174.900 0.100 0.000 1.200 197 G CA -0.409 44.745 45.100 0.089 0.000 0.896 197 G HN 0.319 nan 8.290 nan 0.000 0.536 198 P HA 0.202 nan 4.420 nan 0.000 0.284 198 P C -0.786 176.537 177.300 0.037 0.000 1.253 198 P CA -0.579 62.582 63.100 0.101 0.000 0.800 198 P CB 1.841 33.665 31.700 0.206 0.000 0.961 199 L N 3.204 124.426 121.223 -0.002 0.000 2.288 199 L HA 0.279 4.619 4.340 0.000 0.000 0.283 199 L C -0.286 176.521 176.870 -0.105 0.000 1.072 199 L CA 0.134 54.869 54.840 -0.174 0.000 0.862 199 L CB -0.131 41.638 42.059 -0.483 0.000 1.245 199 L HN 0.195 nan 8.230 nan 0.000 0.432 200 S N 4.163 119.865 115.700 0.003 0.000 2.430 200 S HA 0.431 4.901 4.470 0.000 0.000 0.289 200 S C -0.404 174.440 174.600 0.407 0.000 1.143 200 S CA -0.516 57.827 58.200 0.238 0.000 1.067 200 S CB 0.274 63.727 63.200 0.423 0.000 0.964 200 S HN 0.674 nan 8.310 nan 0.000 0.485 201 c N 5.921 124.666 118.600 0.242 0.000 2.382 201 c HA 0.676 5.246 4.570 0.000 0.000 0.327 201 c C -2.338 171.801 174.090 0.081 0.000 1.250 201 c CA -1.599 54.807 56.329 0.128 0.000 1.707 201 c CB 1.285 43.672 42.510 -0.205 0.000 2.272 201 c HN 0.568 nan 8.230 nan 0.000 0.506 202 P HA 0.488 nan 4.420 nan 0.000 0.300 202 P C -1.340 175.871 177.300 -0.148 0.000 1.326 202 P CA -0.183 62.528 63.100 -0.648 0.000 0.844 202 P CB 1.453 32.512 31.700 -1.068 0.000 0.992 203 V N 3.661 123.569 119.914 -0.011 0.000 2.524 203 V HA 0.189 4.309 4.120 0.000 0.000 0.297 203 V C 0.559 176.663 176.094 0.018 0.000 1.035 203 V CA -0.553 61.774 62.300 0.045 0.000 0.867 203 V CB 0.958 32.827 31.823 0.077 0.000 1.004 203 V HN 0.668 nan 8.190 nan 0.000 0.426 204 E N 3.442 123.619 120.200 -0.040 0.000 2.360 204 E HA -0.293 4.057 4.350 0.000 0.000 0.238 204 E C 1.254 177.823 176.600 -0.051 0.000 1.186 204 E CA 0.701 57.081 56.400 -0.034 0.000 0.719 204 E CB -1.147 28.548 29.700 -0.009 0.000 1.236 204 E HN 1.583 nan 8.360 nan 0.000 0.386 205 G N -0.790 107.938 108.800 -0.120 0.000 2.179 205 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 205 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 205 G C 0.262 175.064 174.900 -0.164 0.000 0.977 205 G CA 0.558 45.580 45.100 -0.131 0.000 0.641 205 G HN 0.278 nan 8.290 nan 0.000 0.533 206 L N -0.889 120.224 121.223 -0.184 0.000 2.331 206 L HA 0.723 5.063 4.340 0.000 0.000 0.275 206 L C 0.004 176.611 176.870 -0.437 0.000 1.022 206 L CA -1.217 53.481 54.840 -0.238 0.000 0.812 206 L CB 1.112 43.031 42.059 -0.233 0.000 1.257 206 L HN 0.137 nan 8.230 nan 0.000 0.435 207 W N 1.106 122.210 121.300 -0.327 0.000 2.469 207 W HA 0.508 5.168 4.660 -0.000 0.000 0.320 207 W C -0.782 175.354 176.519 -0.638 0.000 1.086 207 W CA -0.149 57.031 57.345 -0.275 0.000 1.211 207 W CB 0.953 30.316 29.460 -0.161 0.000 1.298 207 W HN 0.181 nan 8.180 nan 0.000 0.525 208 Y N 2.693 123.039 120.300 0.077 0.000 2.446 208 Y HA 0.379 4.929 4.550 -0.000 0.000 0.345 208 Y C -0.124 175.709 175.900 -0.110 0.000 0.984 208 Y CA -1.372 56.724 58.100 -0.006 0.000 1.058 208 Y CB 1.406 39.977 38.460 0.185 0.000 1.220 208 Y HN 0.107 nan 8.280 nan 0.000 0.455 209 L N 3.087 124.312 121.223 0.004 0.000 2.415 209 L HA 0.198 4.538 4.340 0.000 0.000 0.269 209 L C 0.912 177.747 176.870 -0.058 0.000 1.244 209 L CA 0.835 55.646 54.840 -0.047 0.000 1.113 209 L CB -0.739 41.301 42.059 -0.031 0.000 1.352 209 L HN 0.816 nan 8.230 nan 0.000 0.433 210 T N 1.832 116.245 114.554 -0.234 0.000 2.821 210 T HA 0.168 4.518 4.350 0.000 0.000 0.267 210 T C 0.743 175.340 174.700 -0.171 0.000 1.046 210 T CA 1.057 62.907 62.100 -0.417 0.000 1.139 210 T CB -0.050 68.315 68.868 -0.839 0.000 0.871 210 T HN 0.691 nan 8.240 nan 0.000 0.454 211 G N -0.396 108.330 108.800 -0.122 0.000 2.695 211 G HA2 0.669 4.629 3.960 0.000 0.000 0.290 211 G HA3 0.669 4.629 3.960 0.000 0.000 0.290 211 G C -1.826 173.136 174.900 0.103 0.000 1.410 211 G CA -0.837 44.267 45.100 0.007 0.000 0.844 211 G HN 0.253 nan 8.290 nan 0.000 0.478 212 I N 0.605 121.288 120.570 0.188 0.000 2.498 212 I HA 0.278 4.448 4.170 0.000 0.000 0.290 212 I C 0.022 176.251 176.117 0.187 0.000 1.032 212 I CA -1.090 60.306 61.300 0.159 0.000 1.073 212 I CB 2.314 40.354 38.000 0.067 0.000 1.251 212 I HN 0.137 nan 8.210 nan 0.000 0.426 213 V N 4.917 124.904 119.914 0.122 0.000 2.557 213 V HA -0.038 4.082 4.120 0.000 0.000 0.301 213 V C 0.896 176.935 176.094 -0.091 0.000 1.026 213 V CA 0.856 63.050 62.300 -0.176 0.000 1.137 213 V CB 0.943 32.701 31.823 -0.108 0.000 0.917 213 V HN 0.987 nan 8.190 nan 0.000 0.484 214 S N 4.982 120.581 115.700 -0.168 0.000 3.148 214 S HA 0.319 4.789 4.470 0.000 0.000 0.246 214 S C -0.112 174.608 174.600 0.199 0.000 1.041 214 S CA 0.024 58.298 58.200 0.123 0.000 0.813 214 S CB 0.542 63.863 63.200 0.201 0.000 0.813 214 S HN 0.882 nan 8.310 nan 0.000 0.546 215 W N -0.452 120.745 121.300 -0.172 0.000 2.989 215 W HA 0.596 5.255 4.660 -0.001 0.000 0.344 215 W C -0.354 176.074 176.519 -0.152 0.000 1.233 215 W CA -0.476 56.773 57.345 -0.160 0.000 1.187 215 W CB 0.195 29.573 29.460 -0.137 0.000 1.443 215 W HN 0.496 nan 8.180 nan 0.000 0.573 216 G N 0.370 109.294 108.800 0.207 0.000 2.364 216 G HA2 0.340 4.300 3.960 0.000 0.000 0.286 216 G HA3 0.340 4.300 3.960 0.000 0.000 0.286 216 G C -1.640 173.363 174.900 0.172 0.000 1.241 216 G CA -0.406 44.715 45.100 0.035 0.000 0.887 216 G HN 0.390 nan 8.290 nan 0.000 0.484 217 D N -0.065 120.384 120.400 0.083 0.000 2.440 217 D HA 0.650 5.290 4.640 0.000 0.000 0.282 217 D C 1.242 177.573 176.300 0.052 0.000 1.189 217 D CA 0.580 54.630 54.000 0.083 0.000 1.105 217 D CB -0.049 40.792 40.800 0.069 0.000 1.173 217 D HN 0.652 nan 8.370 nan 0.000 0.577 218 A N -0.212 122.635 122.820 0.045 0.000 2.448 218 A HA 0.137 4.457 4.320 0.000 0.000 0.239 218 A C 0.431 178.038 177.584 0.039 0.000 1.080 218 A CA -0.187 51.877 52.037 0.045 0.000 0.779 218 A CB -0.071 18.955 19.000 0.043 0.000 1.026 218 A HN 0.626 nan 8.150 nan 0.000 0.499 219 c N 1.925 120.557 118.600 0.053 0.000 2.531 219 c HA 0.421 4.991 4.570 0.000 0.000 0.401 219 c C 1.643 175.754 174.090 0.034 0.000 1.473 219 c CA 1.108 57.467 56.329 0.050 0.000 1.472 219 c CB -2.084 40.482 42.510 0.093 0.000 2.429 219 c HN 2.307 nan 8.230 nan 0.000 0.620 220 G N 4.696 113.507 108.800 0.018 0.000 2.143 220 G HA2 0.011 3.971 3.960 0.000 0.000 0.248 220 G HA3 0.011 3.971 3.960 0.000 0.000 0.248 220 G C 0.358 175.265 174.900 0.012 0.000 0.991 220 G CA 0.299 45.406 45.100 0.013 0.000 0.689 220 G HN 1.902 nan 8.290 nan 0.000 0.522 221 A N 0.043 122.871 122.820 0.014 0.000 2.555 221 A HA 0.514 4.834 4.320 0.000 0.000 0.233 221 A C 1.061 178.651 177.584 0.010 0.000 1.060 221 A CA 0.469 52.515 52.037 0.016 0.000 0.759 221 A CB 0.209 19.223 19.000 0.022 0.000 0.995 221 A HN 0.626 nan 8.150 nan 0.000 0.506 222 R N 1.831 122.337 120.500 0.011 0.000 2.623 222 R HA 0.074 4.414 4.340 0.000 0.000 0.271 222 R C 0.099 176.405 176.300 0.009 0.000 1.043 222 R CA 0.282 56.387 56.100 0.009 0.000 1.083 222 R CB 0.089 30.395 30.300 0.010 0.000 0.974 222 R HN 0.885 nan 8.270 nan 0.000 0.436 223 N N 1.043 119.746 118.700 0.005 0.000 2.741 223 N HA -0.181 4.559 4.740 0.000 0.000 0.251 223 N C -0.889 174.623 175.510 0.003 0.000 1.112 223 N CA 1.092 54.145 53.050 0.005 0.000 0.750 223 N CB -0.440 38.053 38.487 0.011 0.000 1.119 223 N HN 0.576 nan 8.380 nan 0.000 0.561 224 R N -0.487 120.010 120.500 -0.005 0.000 2.734 224 R HA 0.313 4.653 4.340 0.000 0.000 0.268 224 R C -2.701 173.571 176.300 -0.047 0.000 1.785 224 R CA -1.196 54.893 56.100 -0.018 0.000 1.461 224 R CB 1.397 31.700 30.300 0.005 0.000 1.308 224 R HN 0.014 nan 8.270 nan 0.000 0.586 225 P HA 0.044 nan 4.420 nan 0.000 0.269 225 P C 0.665 177.901 177.300 -0.108 0.000 1.209 225 P CA -0.000 63.067 63.100 -0.055 0.000 0.776 225 P CB 0.722 32.397 31.700 -0.042 0.000 0.876 226 G N 1.400 110.153 108.800 -0.078 0.000 2.559 226 G HA2 0.314 4.274 3.960 0.000 0.000 0.235 226 G HA3 0.314 4.274 3.960 0.000 0.000 0.235 226 G C -0.554 174.163 174.900 -0.304 0.000 1.266 226 G CA -0.233 44.734 45.100 -0.222 0.000 0.847 226 G HN 0.367 nan 8.290 nan 0.000 0.583 227 V N 1.630 121.129 119.914 -0.692 0.000 2.581 227 V HA 0.525 4.645 4.120 0.000 0.000 0.303 227 V C -0.838 174.840 176.094 -0.694 0.000 1.041 227 V CA -0.563 61.299 62.300 -0.730 0.000 0.907 227 V CB 1.257 32.144 31.823 -1.560 0.000 0.994 227 V HN 0.659 nan 8.190 nan 0.000 0.442 228 Y N 0.366 120.516 120.300 -0.251 0.000 2.477 228 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 228 Y C 0.670 176.551 175.900 -0.032 0.000 0.981 228 Y CA -0.920 57.115 58.100 -0.108 0.000 1.033 228 Y CB 2.050 40.455 38.460 -0.093 0.000 1.245 228 Y HN 0.530 nan 8.280 nan 0.000 0.455 229 T N 3.765 118.410 114.554 0.151 0.000 2.888 229 T HA 0.120 4.470 4.350 0.000 0.000 0.301 229 T C -0.441 174.357 174.700 0.164 0.000 1.001 229 T CA -0.223 61.959 62.100 0.137 0.000 1.147 229 T CB 0.215 69.095 68.868 0.019 0.000 0.931 229 T HN 0.327 nan 8.240 nan 0.000 0.541 230 L N 4.262 125.610 121.223 0.209 0.000 2.342 230 L HA 0.456 4.796 4.340 0.000 0.000 0.285 230 L C 1.280 178.296 176.870 0.244 0.000 1.095 230 L CA -0.057 54.888 54.840 0.175 0.000 0.843 230 L CB -0.127 42.017 42.059 0.141 0.000 1.201 230 L HN 0.794 nan 8.230 nan 0.000 0.445 231 A N 2.782 125.714 122.820 0.186 0.000 1.972 231 A HA -0.156 4.164 4.320 0.000 0.000 0.219 231 A C 2.197 179.927 177.584 0.244 0.000 1.169 231 A CA 1.680 53.857 52.037 0.233 0.000 0.635 231 A CB -0.702 18.388 19.000 0.151 0.000 0.810 231 A HN 0.913 nan 8.150 nan 0.000 0.446 232 S N -0.178 115.635 115.700 0.189 0.000 2.400 232 S HA -0.138 4.332 4.470 0.000 0.000 0.232 232 S C 1.828 176.477 174.600 0.082 0.000 1.025 232 S CA 1.648 59.935 58.200 0.144 0.000 0.993 232 S CB -0.706 62.577 63.200 0.139 0.000 0.808 232 S HN 0.433 nan 8.310 nan 0.000 0.478 233 S N 0.322 116.047 115.700 0.040 0.000 2.515 233 S HA 0.116 4.586 4.470 0.000 0.000 0.231 233 S C 0.559 174.908 174.600 -0.419 0.000 0.987 233 S CA 0.592 58.679 58.200 -0.188 0.000 0.936 233 S CB -0.366 62.659 63.200 -0.291 0.000 0.766 233 S HN 0.752 nan 8.310 nan 0.000 0.528 234 Y N 0.117 120.467 120.300 0.084 0.000 2.531 234 Y HA 0.480 5.030 4.550 -0.001 0.000 0.249 234 Y C 1.964 178.010 175.900 0.243 0.000 1.168 234 Y CA -0.303 57.902 58.100 0.174 0.000 1.226 234 Y CB -0.300 38.269 38.460 0.182 0.000 1.177 234 Y HN 0.212 nan 8.280 nan 0.000 0.527 235 A N -0.166 122.791 122.820 0.228 0.000 1.908 235 A HA -0.205 4.115 4.320 0.000 0.000 0.218 235 A C 2.329 179.995 177.584 0.136 0.000 1.181 235 A CA 2.376 54.512 52.037 0.166 0.000 0.627 235 A CB -0.817 18.247 19.000 0.106 0.000 0.818 235 A HN 0.347 nan 8.150 nan 0.000 0.445 236 S N -1.820 113.957 115.700 0.128 0.000 2.368 236 S HA -0.193 4.277 4.470 0.000 0.000 0.225 236 S C 1.515 176.210 174.600 0.158 0.000 1.030 236 S CA 1.392 59.656 58.200 0.106 0.000 0.999 236 S CB -0.487 62.766 63.200 0.089 0.000 0.844 236 S HN 0.828 nan 8.310 nan 0.000 0.459 237 W N 2.301 123.649 121.300 0.080 0.000 2.355 237 W HA -0.038 4.623 4.660 0.001 0.000 0.309 237 W C 1.660 178.223 176.519 0.073 0.000 1.206 237 W CA 0.939 58.358 57.345 0.123 0.000 1.284 237 W CB -0.512 29.127 29.460 0.297 0.000 1.145 237 W HN 0.182 nan 8.180 nan 0.000 0.502 238 I N 0.424 121.006 120.570 0.019 0.000 2.142 238 I HA -0.368 3.802 4.170 0.000 0.000 0.240 238 I C 2.658 178.565 176.117 -0.349 0.000 1.078 238 I CA 2.121 63.238 61.300 -0.305 0.000 1.343 238 I CB -0.856 37.122 38.000 -0.037 0.000 1.046 238 I HN 0.115 nan 8.210 nan 0.000 0.405 239 Q N 0.697 120.394 119.800 -0.172 0.000 2.167 239 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 239 Q C 2.274 178.162 176.000 -0.188 0.000 0.970 239 Q CA 2.023 57.728 55.803 -0.164 0.000 0.855 239 Q CB 0.013 28.707 28.738 -0.073 0.000 0.911 239 Q HN 0.590 nan 8.270 nan 0.000 0.438 240 S N -0.319 115.275 115.700 -0.177 0.000 2.406 240 S HA -0.065 4.405 4.470 0.000 0.000 0.228 240 S C 1.666 176.120 174.600 -0.243 0.000 1.020 240 S CA 0.589 58.696 58.200 -0.155 0.000 0.965 240 S CB -0.027 63.126 63.200 -0.078 0.000 0.798 240 S HN 0.225 nan 8.310 nan 0.000 0.488 241 K N 0.868 121.010 120.400 -0.429 0.000 2.186 241 K HA 0.258 4.578 4.320 0.000 0.000 0.202 241 K C 0.177 176.514 176.600 -0.437 0.000 1.052 241 K CA 0.489 56.493 56.287 -0.472 0.000 0.965 241 K CB -0.136 31.903 32.500 -0.767 0.000 0.746 241 K HN 0.358 nan 8.250 nan 0.000 0.457 242 V N 2.823 122.431 119.914 -0.510 0.000 2.327 242 V HA 0.039 4.159 4.120 0.000 0.000 0.272 242 V C 1.113 176.995 176.094 -0.352 0.000 1.019 242 V CA -0.333 61.621 62.300 -0.576 0.000 0.814 242 V CB 0.964 32.124 31.823 -1.104 0.000 1.040 242 V HN 0.295 nan 8.190 nan 0.000 0.440 243 T N -0.298 114.129 114.554 -0.212 0.000 2.759 243 T HA -0.269 4.081 4.350 0.000 0.000 0.269 243 T C 1.525 176.163 174.700 -0.103 0.000 1.042 243 T CA 1.742 63.766 62.100 -0.127 0.000 1.140 243 T CB -0.096 68.729 68.868 -0.072 0.000 0.864 243 T HN 0.725 nan 8.240 nan 0.000 0.455 244 E N 1.054 121.196 120.200 -0.097 0.000 2.267 244 E HA -0.096 4.254 4.350 0.000 0.000 0.197 244 E C 0.194 176.759 176.600 -0.059 0.000 0.998 244 E CA 0.482 56.858 56.400 -0.041 0.000 0.830 244 E CB -0.286 29.439 29.700 0.042 0.000 0.751 244 E HN 0.566 nan 8.360 nan 0.000 0.491 245 L N 2.351 123.485 121.223 -0.149 0.000 2.257 245 L HA 0.264 4.604 4.340 0.000 0.000 0.290 245 L C -0.261 176.565 176.870 -0.073 0.000 1.044 245 L CA -0.214 54.555 54.840 -0.117 0.000 0.810 245 L CB 1.386 43.315 42.059 -0.217 0.000 1.193 245 L HN 0.072 nan 8.230 nan 0.000 0.425 246 Q N 5.132 124.919 119.800 -0.022 0.000 2.381 246 Q HA 0.362 4.702 4.340 0.000 0.000 0.263 246 Q C -2.349 173.662 176.000 0.019 0.000 1.030 246 Q CA -1.933 53.867 55.803 -0.005 0.000 0.772 246 Q CB 2.047 30.789 28.738 0.006 0.000 1.232 246 Q HN 0.331 nan 8.270 nan 0.000 0.476 247 P HA 0.058 nan 4.420 nan 0.000 0.269 247 P C -0.718 176.623 177.300 0.068 0.000 1.215 247 P CA -0.112 63.023 63.100 0.059 0.000 0.780 247 P CB 0.714 32.449 31.700 0.058 0.000 0.898 248 R N 1.264 121.834 120.500 0.117 0.000 2.532 248 R HA 0.429 4.769 4.340 0.000 0.000 0.295 248 R C -0.725 175.627 176.300 0.088 0.000 0.968 248 R CA -1.089 55.089 56.100 0.129 0.000 0.916 248 R CB 0.756 31.190 30.300 0.223 0.000 1.124 248 R HN 0.222 nan 8.270 nan 0.000 0.463 249 V N 2.917 122.851 119.914 0.033 0.000 2.572 249 V HA 0.071 4.191 4.120 0.000 0.000 0.291 249 V C 0.363 176.391 176.094 -0.111 0.000 1.039 249 V CA -0.241 62.032 62.300 -0.045 0.000 1.055 249 V CB 1.385 33.184 31.823 -0.041 0.000 0.969 249 V HN 0.358 nan 8.190 nan 0.000 0.482 250 V N 7.917 127.661 119.914 -0.283 0.000 2.407 250 V HA 0.316 4.436 4.120 0.000 0.000 0.278 250 V C -1.906 173.975 176.094 -0.354 0.000 1.037 250 V CA -1.690 60.298 62.300 -0.521 0.000 0.900 250 V CB 1.412 32.708 31.823 -0.878 0.000 0.983 250 V HN 0.827 nan 8.190 nan 0.000 0.459 251 P HA 0.078 nan 4.420 nan 0.000 0.265 251 P C 0.104 177.278 177.300 -0.209 0.000 1.187 251 P CA -0.084 62.914 63.100 -0.169 0.000 0.766 251 P CB 0.277 31.916 31.700 -0.102 0.000 0.820 252 Q N 0.000 119.705 119.800 -0.158 0.000 2.315 252 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 252 Q CA 0.000 55.713 55.803 -0.150 0.000 1.022 252 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 252 Q HN 0.000 nan 8.270 nan 0.000 0.481