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 1olo_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PAVLERQRKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.452 177.584 -0.221 0.000 1.274 2 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 T N 2.007 116.328 114.554 -0.387 0.000 2.881 3 T HA 0.704 5.053 4.350 -0.001 0.000 0.290 3 T C -1.338 173.096 174.700 -0.445 0.000 1.000 3 T CA -0.356 61.555 62.100 -0.316 0.000 0.978 3 T CB 1.172 69.966 68.868 -0.124 0.000 0.997 3 T HN 0.433 nan 8.240 nan 0.000 0.443 4 H N 1.627 120.697 119.070 -0.001 0.000 2.768 4 H HA 0.413 4.968 4.556 -0.001 0.000 0.371 4 H C -0.390 174.932 175.328 -0.010 0.000 1.151 4 H CA -1.172 54.872 56.048 -0.006 0.000 1.165 4 H CB 1.925 31.683 29.762 -0.007 0.000 1.722 4 H HN 0.438 nan 8.280 nan 0.000 0.543 5 K N 1.642 122.108 120.400 0.110 0.000 2.258 5 K HA 0.265 4.584 4.320 -0.001 0.000 0.264 5 K C -2.583 174.043 176.600 0.044 0.000 1.007 5 K CA -2.056 54.264 56.287 0.054 0.000 0.941 5 K CB -0.690 31.826 32.500 0.026 0.000 0.966 5 K HN 0.263 nan 8.250 nan 0.000 0.480 6 P HA 0.123 nan 4.420 nan 0.000 0.269 6 P C -0.131 177.153 177.300 -0.027 0.000 1.209 6 P CA -0.381 62.715 63.100 -0.006 0.000 0.776 6 P CB 0.300 31.993 31.700 -0.011 0.000 0.876 7 I N 2.385 122.925 120.570 -0.049 0.000 2.752 7 I HA -0.085 4.085 4.170 -0.001 0.000 0.289 7 I C 1.073 177.138 176.117 -0.086 0.000 1.197 7 I CA 0.371 61.626 61.300 -0.074 0.000 1.432 7 I CB -0.588 37.353 38.000 -0.098 0.000 1.359 7 I HN 0.435 nan 8.210 nan 0.000 0.571 8 N N 7.429 126.077 118.700 -0.088 0.000 2.402 8 N HA 0.052 4.791 4.740 -0.001 0.000 0.259 8 N C 0.935 176.341 175.510 -0.173 0.000 1.167 8 N CA -0.238 52.751 53.050 -0.101 0.000 0.949 8 N CB 0.618 39.061 38.487 -0.073 0.000 1.212 8 N HN 0.361 nan 8.380 nan 0.000 0.493 9 I N 2.739 123.176 120.570 -0.222 0.000 2.202 9 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 9 I C 1.844 177.627 176.117 -0.557 0.000 1.091 9 I CA 0.562 61.602 61.300 -0.434 0.000 1.368 9 I CB -0.581 37.185 38.000 -0.391 0.000 1.058 9 I HN 0.434 nan 8.210 nan 0.000 0.410 10 L N 0.901 121.962 121.223 -0.269 0.000 2.083 10 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 10 L C 2.573 179.405 176.870 -0.063 0.000 1.083 10 L CA 1.645 56.427 54.840 -0.098 0.000 0.752 10 L CB -1.106 40.947 42.059 -0.009 0.000 0.899 10 L HN 0.364 nan 8.230 nan 0.000 0.433 11 E N -0.755 119.389 120.200 -0.095 0.000 2.107 11 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 11 E C 2.133 178.697 176.600 -0.061 0.000 0.982 11 E CA 0.952 57.319 56.400 -0.054 0.000 0.809 11 E CB 0.096 29.765 29.700 -0.051 0.000 0.756 11 E HN 0.424 nan 8.360 nan 0.000 0.459 12 A N 0.540 123.273 122.820 -0.145 0.000 1.972 12 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 12 A C 1.928 179.527 177.584 0.025 0.000 1.169 12 A CA 1.013 52.979 52.037 -0.118 0.000 0.635 12 A CB -0.872 18.004 19.000 -0.207 0.000 0.810 12 A HN 0.402 nan 8.150 nan 0.000 0.446 13 F N -0.397 119.547 119.950 -0.010 0.000 2.206 13 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 13 F C 2.776 178.572 175.800 -0.008 0.000 1.090 13 F CA 0.476 58.471 58.000 -0.008 0.000 1.323 13 F CB -0.023 38.974 39.000 -0.005 0.000 1.028 13 F HN 0.319 nan 8.300 nan 0.000 0.492 14 A N 0.256 123.183 122.820 0.179 0.000 1.943 14 A HA 0.359 4.679 4.320 -0.001 0.000 0.213 14 A C 1.345 178.965 177.584 0.060 0.000 1.181 14 A CA 0.528 52.626 52.037 0.102 0.000 0.653 14 A CB -0.815 18.230 19.000 0.075 0.000 0.833 14 A HN 0.137 nan 8.150 nan 0.000 0.451 15 A N 0.341 123.187 122.820 0.043 0.000 2.440 15 A HA 0.565 4.884 4.320 -0.001 0.000 0.251 15 A C 0.819 178.417 177.584 0.024 0.000 1.089 15 A CA 0.074 52.124 52.037 0.021 0.000 0.779 15 A CB -0.384 18.617 19.000 0.001 0.000 1.022 15 A HN 1.378 nan 8.150 nan 0.000 0.492 16 A N 3.733 126.561 122.820 0.014 0.000 2.547 16 A HA 0.455 4.775 4.320 -0.001 0.000 0.233 16 A C -1.962 175.627 177.584 0.007 0.000 1.067 16 A CA -0.741 51.303 52.037 0.012 0.000 0.763 16 A CB -0.668 18.337 19.000 0.007 0.000 1.007 16 A HN 0.680 nan 8.150 nan 0.000 0.506 17 P HA 0.210 nan 4.420 nan 0.000 0.263 17 P C -2.475 174.819 177.300 -0.010 0.000 1.276 17 P CA -0.461 62.641 63.100 0.003 0.000 0.986 17 P CB -0.544 31.163 31.700 0.010 0.000 1.105 18 P HA 0.422 nan 4.420 nan 0.000 0.301 18 P C -2.566 174.697 177.300 -0.062 0.000 1.338 18 P CA -2.025 61.051 63.100 -0.039 0.000 0.834 18 P CB 0.008 31.681 31.700 -0.045 0.000 0.967 19 P HA 0.137 nan 4.420 nan 0.000 0.271 19 P C -0.237 176.975 177.300 -0.148 0.000 1.216 19 P CA -0.472 62.590 63.100 -0.063 0.000 0.771 19 P CB 0.271 31.957 31.700 -0.024 0.000 0.864 20 L N 2.811 123.894 121.223 -0.233 0.000 2.506 20 L HA 0.018 4.357 4.340 -0.001 0.000 0.281 20 L C 0.660 177.209 176.870 -0.536 0.000 1.228 20 L CA 0.613 55.175 54.840 -0.462 0.000 0.850 20 L CB -0.561 41.064 42.059 -0.724 0.000 1.110 20 L HN 0.468 nan 8.230 nan 0.000 0.496 21 D N 2.433 122.543 120.400 -0.485 0.000 2.412 21 D HA 0.175 4.814 4.640 -0.001 0.000 0.224 21 D C -1.148 174.929 176.300 -0.371 0.000 1.093 21 D CA -0.193 53.616 54.000 -0.318 0.000 0.850 21 D CB 0.047 40.734 40.800 -0.189 0.000 1.046 21 D HN 0.240 nan 8.370 nan 0.000 0.507 22 Y N 3.307 123.572 120.300 -0.059 0.000 2.367 22 Y HA 0.177 4.727 4.550 -0.001 0.000 0.342 22 Y C 1.423 177.250 175.900 -0.122 0.000 0.979 22 Y CA -0.741 57.304 58.100 -0.091 0.000 1.161 22 Y CB 1.839 40.264 38.460 -0.058 0.000 1.155 22 Y HN 0.248 nan 8.280 nan 0.000 0.503 23 V N 5.247 125.135 119.914 -0.044 0.000 2.343 23 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 23 V C 0.357 176.370 176.094 -0.135 0.000 1.051 23 V CA 1.806 64.042 62.300 -0.107 0.000 1.036 23 V CB -0.135 31.596 31.823 -0.153 0.000 0.654 23 V HN 0.617 nan 8.190 nan 0.000 0.451 24 L N -0.940 120.143 121.223 -0.233 0.000 2.327 24 L HA 0.493 4.832 4.340 -0.001 0.000 0.258 24 L C -2.631 174.111 176.870 -0.214 0.000 1.024 24 L CA -2.221 52.468 54.840 -0.252 0.000 0.825 24 L CB 1.835 43.615 42.059 -0.465 0.000 1.386 24 L HN -0.133 nan 8.230 nan 0.000 0.417 25 P HA 0.032 nan 4.420 nan 0.000 0.258 25 P C -0.440 176.802 177.300 -0.098 0.000 1.187 25 P CA 0.651 63.666 63.100 -0.140 0.000 0.767 25 P CB 0.047 31.574 31.700 -0.289 0.000 0.770 26 N N -0.258 118.241 118.700 -0.335 0.000 2.863 26 N HA -0.233 4.507 4.740 -0.001 0.000 0.245 26 N C -0.035 175.566 175.510 0.152 0.000 1.001 26 N CA 0.945 53.883 53.050 -0.186 0.000 0.901 26 N CB -1.581 36.959 38.487 0.089 0.000 1.124 26 N HN 0.464 nan 8.380 nan 0.000 0.582 27 M N 1.427 120.887 119.600 -0.234 0.000 2.080 27 M HA 0.311 4.790 4.480 -0.001 0.000 0.350 27 M C -0.551 175.728 176.300 -0.035 0.000 1.173 27 M CA -0.720 54.269 55.300 -0.518 0.000 1.052 27 M CB 0.809 32.485 32.600 -1.541 0.000 1.577 27 M HN -0.128 nan 8.290 nan 0.000 0.455 28 V N 5.211 125.156 119.914 0.053 0.000 2.521 28 V HA 0.204 4.324 4.120 -0.001 0.000 0.286 28 V C 0.757 176.794 176.094 -0.096 0.000 1.034 28 V CA -0.417 61.856 62.300 -0.044 0.000 1.045 28 V CB 0.524 32.344 31.823 -0.006 0.000 0.974 28 V HN 0.964 nan 8.190 nan 0.000 0.480 29 A N 4.256 126.998 122.820 -0.129 0.000 2.498 29 A HA 0.513 4.833 4.320 -0.001 0.000 0.239 29 A C 1.448 178.987 177.584 -0.074 0.000 1.068 29 A CA 0.555 52.529 52.037 -0.105 0.000 0.766 29 A CB -0.244 18.695 19.000 -0.102 0.000 1.003 29 A HN 2.192 nan 8.150 nan 0.000 0.497 30 G N 0.837 109.605 108.800 -0.053 0.000 2.144 30 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.218 30 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.218 30 G C 0.385 175.284 174.900 -0.001 0.000 0.988 30 G CA 0.977 46.063 45.100 -0.023 0.000 0.659 30 G HN 2.249 nan 8.290 nan 0.000 0.522 31 T N -3.196 111.352 114.554 -0.009 0.000 2.724 31 T HA 0.786 5.135 4.350 -0.001 0.000 0.274 31 T C -0.364 174.352 174.700 0.026 0.000 0.984 31 T CA -0.299 61.815 62.100 0.024 0.000 1.024 31 T CB 2.607 71.499 68.868 0.039 0.000 1.320 31 T HN 0.870 nan 8.240 nan 0.000 0.555 32 V N 0.480 120.435 119.914 0.068 0.000 2.483 32 V HA 0.803 4.923 4.120 -0.001 0.000 0.295 32 V C 0.718 176.872 176.094 0.099 0.000 1.035 32 V CA -0.135 62.223 62.300 0.096 0.000 0.896 32 V CB 1.040 32.962 31.823 0.166 0.000 0.986 32 V HN 1.327 nan 8.190 nan 0.000 0.447 33 G N 2.273 111.099 108.800 0.043 0.000 2.733 33 G HA2 0.843 4.802 3.960 -0.001 0.000 0.288 33 G HA3 0.843 4.802 3.960 -0.001 0.000 0.288 33 G C -1.351 173.396 174.900 -0.255 0.000 1.373 33 G CA -0.323 44.864 45.100 0.146 0.000 0.895 33 G HN 1.085 nan 8.290 nan 0.000 0.479 34 A N -0.512 122.187 122.820 -0.202 0.000 2.414 34 A HA 0.716 5.035 4.320 -0.001 0.000 0.306 34 A C -1.548 175.915 177.584 -0.202 0.000 1.054 34 A CA -0.577 51.091 52.037 -0.615 0.000 0.724 34 A CB 1.936 20.537 19.000 -0.665 0.000 1.267 34 A HN 1.320 nan 8.150 nan 0.000 0.418 35 L N 3.108 124.268 121.223 -0.104 0.000 2.298 35 L HA 0.723 5.062 4.340 -0.001 0.000 0.284 35 L C -1.184 175.739 176.870 0.088 0.000 1.013 35 L CA -0.281 54.578 54.840 0.032 0.000 0.824 35 L CB 1.342 43.471 42.059 0.117 0.000 1.221 35 L HN 0.415 nan 8.230 nan 0.000 0.418 36 V N 4.705 124.686 119.914 0.112 0.000 2.604 36 V HA 0.924 5.043 4.120 -0.001 0.000 0.305 36 V C -0.325 175.880 176.094 0.186 0.000 1.043 36 V CA 0.127 62.539 62.300 0.188 0.000 0.888 36 V CB 1.852 33.786 31.823 0.187 0.000 0.995 36 V HN 1.001 nan 8.190 nan 0.000 0.429 37 S N 5.235 121.037 115.700 0.171 0.000 2.627 37 S HA 0.619 5.089 4.470 -0.001 0.000 0.268 37 S C -3.430 171.253 174.600 0.138 0.000 1.130 37 S CA -1.171 57.125 58.200 0.161 0.000 0.819 37 S CB 1.981 65.289 63.200 0.181 0.000 1.100 37 S HN 0.382 nan 8.310 nan 0.000 0.465 38 P HA 0.309 nan 4.420 nan 0.000 0.269 38 P C 0.396 177.743 177.300 0.078 0.000 1.209 38 P CA 0.365 63.507 63.100 0.071 0.000 0.776 38 P CB 0.031 31.759 31.700 0.048 0.000 0.876 39 G N 1.317 110.098 108.800 -0.031 0.000 2.265 39 G HA2 0.289 4.248 3.960 -0.001 0.000 0.240 39 G HA3 0.289 4.248 3.960 -0.001 0.000 0.240 39 G C 1.049 175.916 174.900 -0.054 0.000 1.270 39 G CA 0.369 45.360 45.100 -0.182 0.000 0.901 39 G HN 0.882 nan 8.290 nan 0.000 0.507 40 G N 0.906 109.704 108.800 -0.003 0.000 2.194 40 G HA2 0.007 3.967 3.960 -0.001 0.000 0.236 40 G HA3 0.007 3.967 3.960 -0.001 0.000 0.236 40 G C 1.313 176.242 174.900 0.048 0.000 0.987 40 G CA 0.963 46.071 45.100 0.014 0.000 0.635 40 G HN 1.783 nan 8.290 nan 0.000 0.520 41 A N 0.013 122.882 122.820 0.082 0.000 2.167 41 A HA 0.537 4.857 4.320 -0.001 0.000 0.214 41 A C 2.464 180.113 177.584 0.108 0.000 1.151 41 A CA 2.193 54.291 52.037 0.102 0.000 0.735 41 A CB -0.381 18.696 19.000 0.129 0.000 0.802 41 A HN 2.478 nan 8.150 nan 0.000 0.467 42 G N -1.005 107.854 108.800 0.098 0.000 2.148 42 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.157 42 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.157 42 G C 0.791 175.732 174.900 0.069 0.000 1.012 42 G CA 0.444 45.591 45.100 0.078 0.000 0.677 42 G HN 0.404 nan 8.290 nan 0.000 0.506 43 K N 0.587 121.049 120.400 0.103 0.000 2.044 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.210 43 K C 2.621 179.251 176.600 0.050 0.000 1.049 43 K CA 1.821 58.163 56.287 0.093 0.000 0.927 43 K CB -0.269 32.308 32.500 0.130 0.000 0.713 43 K HN 0.324 nan 8.250 nan 0.000 0.443 44 S N 0.671 116.420 115.700 0.081 0.000 2.370 44 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 44 S C 1.878 176.457 174.600 -0.035 0.000 1.033 44 S CA 1.088 59.329 58.200 0.070 0.000 1.011 44 S CB -0.097 63.190 63.200 0.144 0.000 0.852 44 S HN 0.221 nan 8.310 nan 0.000 0.457 45 M N 0.838 120.422 119.600 -0.026 0.000 2.067 45 M HA -0.036 4.444 4.480 -0.001 0.000 0.260 45 M C 2.244 178.452 176.300 -0.154 0.000 1.069 45 M CA 1.396 56.648 55.300 -0.081 0.000 1.117 45 M CB -1.207 31.358 32.600 -0.059 0.000 1.334 45 M HN 0.369 nan 8.290 nan 0.000 0.407 46 L N 0.609 121.744 121.223 -0.148 0.000 2.046 46 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 46 L C 2.375 179.110 176.870 -0.225 0.000 1.077 46 L CA 2.181 56.885 54.840 -0.226 0.000 0.747 46 L CB -0.794 41.143 42.059 -0.203 0.000 0.896 46 L HN 0.265 nan 8.230 nan 0.000 0.432 47 A N -0.571 122.141 122.820 -0.179 0.000 1.902 47 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 47 A C 2.223 179.608 177.584 -0.331 0.000 1.181 47 A CA 1.845 53.759 52.037 -0.205 0.000 0.623 47 A CB -1.016 17.895 19.000 -0.147 0.000 0.818 47 A HN 0.482 nan 8.150 nan 0.000 0.443 48 L N 0.006 120.985 121.223 -0.406 0.000 2.012 48 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 48 L C 2.510 179.227 176.870 -0.256 0.000 1.073 48 L CA 2.374 56.965 54.840 -0.414 0.000 0.748 48 L CB -0.838 41.032 42.059 -0.314 0.000 0.891 48 L HN 0.519 nan 8.230 nan 0.000 0.431 49 Q N -1.290 118.370 119.800 -0.233 0.000 2.084 49 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 49 Q C 2.139 178.023 176.000 -0.193 0.000 0.978 49 Q CA 1.353 57.027 55.803 -0.216 0.000 0.844 49 Q CB -0.262 28.315 28.738 -0.268 0.000 0.898 49 Q HN 0.358 nan 8.270 nan 0.000 0.426 50 L N 0.479 121.580 121.223 -0.203 0.000 2.017 50 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 50 L C 2.363 179.157 176.870 -0.127 0.000 1.073 50 L CA 2.004 56.748 54.840 -0.160 0.000 0.745 50 L CB -1.563 40.404 42.059 -0.154 0.000 0.894 50 L HN 0.171 nan 8.230 nan 0.000 0.432 51 A N -0.621 122.113 122.820 -0.143 0.000 1.883 51 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 51 A C 2.467 180.003 177.584 -0.080 0.000 1.186 51 A CA 2.169 54.143 52.037 -0.105 0.000 0.624 51 A CB -0.907 18.012 19.000 -0.136 0.000 0.822 51 A HN 0.421 nan 8.150 nan 0.000 0.444 52 A N -0.782 121.981 122.820 -0.096 0.000 1.969 52 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 52 A C 2.213 179.761 177.584 -0.059 0.000 1.169 52 A CA 1.794 53.791 52.037 -0.067 0.000 0.635 52 A CB -0.536 18.421 19.000 -0.073 0.000 0.810 52 A HN 0.740 nan 8.150 nan 0.000 0.445 53 Q N -0.268 119.487 119.800 -0.075 0.000 2.079 53 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 53 Q C 1.861 177.834 176.000 -0.044 0.000 0.974 53 Q CA 1.644 57.410 55.803 -0.061 0.000 0.840 53 Q CB -0.261 28.435 28.738 -0.071 0.000 0.898 53 Q HN 0.647 nan 8.270 nan 0.000 0.430 54 I N 1.155 121.696 120.570 -0.048 0.000 2.394 54 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 54 I C 2.304 178.404 176.117 -0.027 0.000 1.136 54 I CA 0.785 62.062 61.300 -0.037 0.000 1.425 54 I CB -0.280 37.693 38.000 -0.045 0.000 1.079 54 I HN 0.282 nan 8.210 nan 0.000 0.425 55 A N 0.287 123.091 122.820 -0.026 0.000 2.172 55 A HA 0.123 4.442 4.320 -0.001 0.000 0.216 55 A C 1.890 179.465 177.584 -0.014 0.000 1.154 55 A CA 1.277 53.305 52.037 -0.016 0.000 0.701 55 A CB -0.577 18.417 19.000 -0.010 0.000 0.789 55 A HN 0.583 nan 8.150 nan 0.000 0.465 56 G N -2.935 105.854 108.800 -0.018 0.000 2.183 56 G HA2 0.094 4.053 3.960 -0.001 0.000 0.168 56 G HA3 0.094 4.053 3.960 -0.001 0.000 0.168 56 G C 0.630 175.520 174.900 -0.017 0.000 1.008 56 G CA 0.076 45.167 45.100 -0.015 0.000 0.677 56 G HN 1.213 nan 8.290 nan 0.000 0.498 57 G N 0.153 108.939 108.800 -0.024 0.000 2.588 57 G HA2 0.678 4.638 3.960 -0.001 0.000 0.281 57 G HA3 0.678 4.638 3.960 -0.001 0.000 0.281 57 G C -1.857 173.025 174.900 -0.030 0.000 1.236 57 G CA -0.565 44.519 45.100 -0.028 0.000 0.969 57 G HN 0.240 nan 8.290 nan 0.000 0.504 58 P HA 0.185 nan 4.420 nan 0.000 0.279 58 P C -0.774 176.501 177.300 -0.040 0.000 1.252 58 P CA -0.485 62.598 63.100 -0.028 0.000 0.811 58 P CB 1.203 32.890 31.700 -0.022 0.000 1.035 59 D N 1.189 121.573 120.400 -0.027 0.000 2.600 59 D HA 0.060 4.699 4.640 -0.001 0.000 0.226 59 D C 1.181 177.458 176.300 -0.038 0.000 1.119 59 D CA 0.085 54.069 54.000 -0.027 0.000 1.051 59 D CB -0.925 39.878 40.800 0.005 0.000 1.106 59 D HN 0.197 nan 8.370 nan 0.000 0.491 60 L N 1.101 122.274 121.223 -0.083 0.000 2.131 60 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 60 L C 1.996 178.792 176.870 -0.123 0.000 1.092 60 L CA 0.776 55.549 54.840 -0.111 0.000 0.759 60 L CB -0.151 41.795 42.059 -0.188 0.000 0.903 60 L HN 0.396 nan 8.230 nan 0.000 0.435 61 L N -0.872 120.257 121.223 -0.155 0.000 2.492 61 L HA -0.004 4.335 4.340 -0.001 0.000 0.223 61 L C 0.436 177.383 176.870 0.129 0.000 1.132 61 L CA 0.127 54.864 54.840 -0.170 0.000 0.850 61 L CB -0.399 41.434 42.059 -0.376 0.000 0.966 61 L HN 0.211 nan 8.230 nan 0.000 0.454 62 E N -0.387 119.864 120.200 0.086 0.000 2.252 62 E HA -0.190 4.160 4.350 -0.001 0.000 0.218 62 E C 0.923 177.637 176.600 0.189 0.000 1.253 62 E CA 0.417 56.891 56.400 0.123 0.000 0.705 62 E CB -1.305 28.466 29.700 0.119 0.000 1.172 62 E HN 0.496 nan 8.360 nan 0.000 0.369 63 V N -2.332 117.712 119.914 0.216 0.000 3.649 63 V HA 0.443 4.562 4.120 -0.001 0.000 0.275 63 V C 0.925 177.185 176.094 0.276 0.000 1.281 63 V CA 0.781 63.293 62.300 0.354 0.000 1.143 63 V CB 0.458 32.527 31.823 0.410 0.000 0.892 63 V HN 0.750 nan 8.190 nan 0.000 0.441 64 G N 0.199 109.094 108.800 0.158 0.000 2.617 64 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.686 64 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.686 64 G C -0.859 174.091 174.900 0.083 0.000 1.214 64 G CA -0.505 44.664 45.100 0.116 0.000 0.796 64 G HN 0.452 nan 8.290 nan 0.000 0.654 65 E N -0.732 119.505 120.200 0.062 0.000 2.392 65 E HA 0.615 4.965 4.350 -0.001 0.000 0.264 65 E C 0.437 177.063 176.600 0.043 0.000 1.024 65 E CA 0.110 56.535 56.400 0.042 0.000 0.903 65 E CB 0.700 30.421 29.700 0.035 0.000 0.963 65 E HN 0.546 nan 8.360 nan 0.000 0.432 66 L N 4.760 125.999 121.223 0.026 0.000 2.381 66 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 66 L C -2.112 174.763 176.870 0.009 0.000 0.997 66 L CA -2.332 52.521 54.840 0.021 0.000 0.818 66 L CB 1.926 43.987 42.059 0.003 0.000 1.310 66 L HN 0.450 nan 8.230 nan 0.000 0.416 67 P HA 0.056 nan 4.420 nan 0.000 0.265 67 P C -0.459 176.833 177.300 -0.012 0.000 1.193 67 P CA -0.130 62.969 63.100 -0.002 0.000 0.765 67 P CB 0.455 32.150 31.700 -0.007 0.000 0.823 68 T N -0.116 114.432 114.554 -0.011 0.000 2.918 68 T HA 0.745 5.094 4.350 -0.001 0.000 0.283 68 T C 0.251 174.942 174.700 -0.016 0.000 1.001 68 T CA -0.431 61.660 62.100 -0.014 0.000 1.041 68 T CB 1.435 70.296 68.868 -0.011 0.000 1.028 68 T HN 0.593 nan 8.240 nan 0.000 0.511 69 G N 0.722 109.512 108.800 -0.016 0.000 2.387 69 G HA2 0.532 4.492 3.960 -0.001 0.000 0.294 69 G HA3 0.532 4.492 3.960 -0.001 0.000 0.294 69 G C -3.502 171.391 174.900 -0.011 0.000 1.509 69 G CA -1.201 43.890 45.100 -0.015 0.000 0.806 69 G HN 0.640 nan 8.290 nan 0.000 0.546 70 P HA 0.386 nan 4.420 nan 0.000 0.266 70 P C -0.377 176.924 177.300 0.001 0.000 1.195 70 P CA -0.153 62.947 63.100 -0.001 0.000 0.768 70 P CB 1.228 32.928 31.700 0.000 0.000 0.838 71 V N 4.551 124.471 119.914 0.011 0.000 2.735 71 V HA 0.481 4.600 4.120 -0.001 0.000 0.310 71 V C -0.034 176.088 176.094 0.047 0.000 1.061 71 V CA -0.719 61.593 62.300 0.020 0.000 0.913 71 V CB 2.331 34.161 31.823 0.013 0.000 1.005 71 V HN 0.458 nan 8.190 nan 0.000 0.428 72 I N 3.753 124.358 120.570 0.060 0.000 2.418 72 I HA 0.519 4.688 4.170 -0.001 0.000 0.287 72 I C -1.728 174.479 176.117 0.151 0.000 1.008 72 I CA -0.737 60.615 61.300 0.087 0.000 1.104 72 I CB 1.350 39.385 38.000 0.057 0.000 1.264 72 I HN 0.777 nan 8.210 nan 0.000 0.438 73 Y N 8.126 128.446 120.300 0.032 0.000 2.331 73 Y HA 0.544 5.093 4.550 -0.001 0.000 0.338 73 Y C -1.399 174.546 175.900 0.074 0.000 0.992 73 Y CA -1.193 56.932 58.100 0.041 0.000 1.121 73 Y CB 1.203 39.683 38.460 0.033 0.000 1.184 73 Y HN 0.446 nan 8.280 nan 0.000 0.469 74 L N 10.003 131.098 121.223 -0.213 0.000 2.426 74 L HA 0.372 4.712 4.340 -0.001 0.000 0.255 74 L C -2.454 174.236 176.870 -0.300 0.000 1.080 74 L CA -1.898 52.839 54.840 -0.172 0.000 0.960 74 L CB 0.988 43.120 42.059 0.123 0.000 1.326 74 L HN 0.515 nan 8.230 nan 0.000 0.441 75 P HA 0.147 nan 4.420 nan 0.000 0.282 75 P C 0.083 177.311 177.300 -0.121 0.000 1.274 75 P CA -0.213 62.659 63.100 -0.380 0.000 0.770 75 P CB 2.004 33.436 31.700 -0.448 0.000 0.867 76 A N 3.258 126.058 122.820 -0.034 0.000 2.431 76 A HA 0.153 4.472 4.320 -0.001 0.000 0.239 76 A C 1.409 178.940 177.584 -0.088 0.000 1.230 76 A CA 0.203 52.163 52.037 -0.128 0.000 0.928 76 A CB -0.103 18.683 19.000 -0.356 0.000 1.006 76 A HN 0.501 nan 8.150 nan 0.000 0.520 77 E N -0.416 119.775 120.200 -0.015 0.000 2.441 77 E HA 0.060 4.410 4.350 -0.001 0.000 0.212 77 E C -0.716 175.893 176.600 0.016 0.000 0.840 77 E CA -0.155 56.254 56.400 0.015 0.000 1.143 77 E CB 0.479 30.234 29.700 0.092 0.000 1.153 77 E HN 0.336 nan 8.360 nan 0.000 0.539 78 D N 2.225 122.636 120.400 0.018 0.000 2.168 78 D HA 0.207 4.846 4.640 -0.001 0.000 0.246 78 D C -2.350 173.936 176.300 -0.023 0.000 1.050 78 D CA -1.795 52.211 54.000 0.010 0.000 0.857 78 D CB 1.650 42.475 40.800 0.041 0.000 1.169 78 D HN -0.076 nan 8.370 nan 0.000 0.453 79 P HA 0.124 nan 4.420 nan 0.000 0.271 79 P C -2.077 175.164 177.300 -0.098 0.000 1.218 79 P CA -1.101 61.967 63.100 -0.053 0.000 0.780 79 P CB 0.536 32.211 31.700 -0.042 0.000 0.901 80 P HA -0.261 nan 4.420 nan 0.000 0.219 80 P C 1.641 178.574 177.300 -0.613 0.000 1.158 80 P CA 2.651 65.569 63.100 -0.304 0.000 0.895 80 P CB -0.738 30.858 31.700 -0.173 0.000 0.792 81 T N -3.007 111.360 114.554 -0.312 0.000 2.803 81 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 81 T C 1.874 176.560 174.700 -0.023 0.000 1.052 81 T CA 1.344 63.379 62.100 -0.108 0.000 1.136 81 T CB -1.144 67.757 68.868 0.056 0.000 0.864 81 T HN 0.073 nan 8.240 nan 0.000 0.467 82 A N 1.865 124.647 122.820 -0.063 0.000 1.897 82 A HA 0.130 4.450 4.320 -0.001 0.000 0.215 82 A C 2.369 179.989 177.584 0.060 0.000 1.181 82 A CA 1.057 53.099 52.037 0.009 0.000 0.620 82 A CB -0.561 18.437 19.000 -0.004 0.000 0.821 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 I N 0.194 120.750 120.570 -0.024 0.000 2.226 83 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 83 I C 2.196 178.383 176.117 0.117 0.000 1.100 83 I CA 1.762 63.087 61.300 0.041 0.000 1.374 83 I CB -2.068 35.939 38.000 0.012 0.000 1.057 83 I HN 0.508 nan 8.210 nan 0.000 0.413 84 H N -0.520 118.636 119.070 0.144 0.000 2.353 84 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 84 H C 2.343 177.745 175.328 0.122 0.000 1.103 84 H CA 1.542 57.664 56.048 0.123 0.000 1.293 84 H CB -0.181 29.649 29.762 0.113 0.000 1.372 84 H HN 0.435 nan 8.280 nan 0.000 0.501 85 H N 0.633 119.820 119.070 0.194 0.000 2.353 85 H HA -0.047 4.508 4.556 -0.001 0.000 0.300 85 H C 2.369 177.788 175.328 0.151 0.000 1.090 85 H CA 1.073 57.218 56.048 0.162 0.000 1.327 85 H CB 0.197 30.025 29.762 0.111 0.000 1.383 85 H HN 0.350 nan 8.280 nan 0.000 0.508 86 R N 0.407 121.032 120.500 0.208 0.000 2.081 86 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 86 R C 2.626 178.982 176.300 0.094 0.000 1.131 86 R CA 0.724 56.900 56.100 0.126 0.000 0.960 86 R CB -0.367 29.991 30.300 0.096 0.000 0.856 86 R HN 0.236 nan 8.270 nan 0.000 0.436 87 L N -0.490 120.804 121.223 0.119 0.000 2.012 87 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 87 L C 2.635 179.557 176.870 0.088 0.000 1.073 87 L CA 1.687 56.586 54.840 0.097 0.000 0.748 87 L CB -0.546 41.592 42.059 0.133 0.000 0.891 87 L HN 0.257 nan 8.230 nan 0.000 0.431 88 H N -0.281 118.799 119.070 0.016 0.000 2.353 88 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 88 H C 2.048 177.379 175.328 0.004 0.000 1.090 88 H CA 1.556 57.591 56.048 -0.022 0.000 1.327 88 H CB 0.054 29.755 29.762 -0.101 0.000 1.383 88 H HN 0.320 nan 8.280 nan 0.000 0.508 89 A N 0.351 123.160 122.820 -0.020 0.000 1.898 89 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 89 A C 2.364 179.955 177.584 0.012 0.000 1.181 89 A CA 1.424 53.445 52.037 -0.026 0.000 0.620 89 A CB -0.869 18.173 19.000 0.069 0.000 0.819 89 A HN 0.462 nan 8.150 nan 0.000 0.442 90 L N 0.313 121.538 121.223 0.002 0.000 2.083 90 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 90 L C 2.365 179.250 176.870 0.024 0.000 1.083 90 L CA 2.206 57.043 54.840 -0.005 0.000 0.752 90 L CB -1.112 40.919 42.059 -0.046 0.000 0.899 90 L HN 0.306 nan 8.230 nan 0.000 0.433 91 G N -1.003 107.771 108.800 -0.043 0.000 2.442 91 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.219 91 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.219 91 G C 1.604 176.448 174.900 -0.094 0.000 1.141 91 G CA 0.748 45.808 45.100 -0.067 0.000 0.763 91 G HN 0.635 nan 8.290 nan 0.000 0.554 92 A N 0.117 122.843 122.820 -0.156 0.000 2.076 92 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 92 A C 1.956 179.394 177.584 -0.242 0.000 1.160 92 A CA 1.843 53.756 52.037 -0.206 0.000 0.653 92 A CB -0.508 18.338 19.000 -0.257 0.000 0.801 92 A HN 0.520 nan 8.150 nan 0.000 0.455 93 H N -2.445 116.554 119.070 -0.119 0.000 2.551 93 H HA 0.417 4.973 4.556 -0.001 0.000 0.271 93 H C -0.636 174.640 175.328 -0.087 0.000 0.984 93 H CA -0.087 55.896 56.048 -0.109 0.000 1.164 93 H CB 0.239 29.923 29.762 -0.131 0.000 1.437 93 H HN 0.301 nan 8.280 nan 0.000 0.550 94 L N 0.886 122.117 121.223 0.013 0.000 2.334 94 L HA 0.295 4.634 4.340 -0.001 0.000 0.276 94 L C 0.393 177.249 176.870 -0.023 0.000 1.014 94 L CA -0.654 54.183 54.840 -0.005 0.000 0.815 94 L CB 1.657 43.711 42.059 -0.008 0.000 1.268 94 L HN 0.110 nan 8.230 nan 0.000 0.428 95 S N 1.664 117.352 115.700 -0.019 0.000 2.600 95 S HA 0.404 4.874 4.470 -0.001 0.000 0.265 95 S C 1.389 175.979 174.600 -0.016 0.000 1.325 95 S CA -0.014 58.174 58.200 -0.020 0.000 1.002 95 S CB 0.950 64.140 63.200 -0.016 0.000 0.921 95 S HN 0.769 nan 8.310 nan 0.000 0.554 96 A N 1.082 123.893 122.820 -0.015 0.000 1.958 96 A HA -0.148 4.172 4.320 -0.001 0.000 0.221 96 A C 2.009 179.589 177.584 -0.008 0.000 1.178 96 A CA 2.138 54.169 52.037 -0.010 0.000 0.642 96 A CB -1.225 17.770 19.000 -0.009 0.000 0.816 96 A HN 0.918 nan 8.150 nan 0.000 0.453 97 E N -0.419 119.776 120.200 -0.008 0.000 2.107 97 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 97 E C 1.964 178.561 176.600 -0.006 0.000 0.982 97 E CA 1.207 57.603 56.400 -0.006 0.000 0.809 97 E CB -0.162 29.534 29.700 -0.006 0.000 0.756 97 E HN 0.765 nan 8.360 nan 0.000 0.459 98 E N 0.307 120.501 120.200 -0.008 0.000 2.072 98 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 98 E C 2.056 178.651 176.600 -0.009 0.000 0.985 98 E CA 0.772 57.166 56.400 -0.010 0.000 0.801 98 E CB 0.017 29.709 29.700 -0.012 0.000 0.750 98 E HN 0.103 nan 8.360 nan 0.000 0.452 99 R N 0.400 120.896 120.500 -0.008 0.000 2.096 99 R HA -0.228 4.112 4.340 -0.001 0.000 0.240 99 R C 2.456 178.756 176.300 0.001 0.000 1.139 99 R CA 1.704 57.802 56.100 -0.004 0.000 0.952 99 R CB -0.259 30.040 30.300 -0.003 0.000 0.854 99 R HN 0.075 nan 8.270 nan 0.000 0.436 100 Q N 0.529 120.329 119.800 -0.000 0.000 2.084 100 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 100 Q C 1.936 177.937 176.000 0.001 0.000 0.978 100 Q CA 2.015 57.819 55.803 0.001 0.000 0.844 100 Q CB -0.267 28.471 28.738 -0.000 0.000 0.898 100 Q HN 0.347 nan 8.270 nan 0.000 0.426 101 A N -0.556 122.263 122.820 -0.001 0.000 1.908 101 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 101 A C 2.284 179.867 177.584 -0.001 0.000 1.181 101 A CA 1.730 53.766 52.037 -0.002 0.000 0.627 101 A CB -0.920 18.077 19.000 -0.005 0.000 0.818 101 A HN 0.277 nan 8.150 nan 0.000 0.445 102 V N -0.172 119.741 119.914 -0.002 0.000 2.261 102 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 102 V C 3.078 179.179 176.094 0.010 0.000 1.047 102 V CA 2.003 64.303 62.300 0.000 0.000 1.015 102 V CB -1.290 30.531 31.823 -0.004 0.000 0.642 102 V HN 0.621 nan 8.190 nan 0.000 0.446 103 A N -0.046 122.782 122.820 0.013 0.000 1.940 103 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 103 A C 1.949 179.543 177.584 0.017 0.000 1.176 103 A CA 2.128 54.176 52.037 0.019 0.000 0.631 103 A CB -0.621 18.390 19.000 0.018 0.000 0.814 103 A HN 0.581 nan 8.150 nan 0.000 0.446 104 D N -0.406 120.000 120.400 0.011 0.000 2.097 104 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 104 D C 2.044 178.350 176.300 0.010 0.000 0.984 104 D CA 1.621 55.626 54.000 0.009 0.000 0.826 104 D CB -0.763 40.039 40.800 0.005 0.000 0.973 104 D HN 0.439 nan 8.370 nan 0.000 0.460 105 G N -0.307 108.499 108.800 0.009 0.000 2.572 105 G HA2 0.045 4.005 3.960 -0.001 0.000 0.216 105 G HA3 0.045 4.005 3.960 -0.001 0.000 0.216 105 G C 0.401 175.310 174.900 0.016 0.000 1.133 105 G CA -0.012 45.093 45.100 0.008 0.000 0.791 105 G HN 0.171 nan 8.290 nan 0.000 0.538 106 L N 0.903 122.140 121.223 0.025 0.000 2.319 106 L HA 0.682 5.022 4.340 -0.001 0.000 0.281 106 L C -1.028 175.877 176.870 0.057 0.000 1.005 106 L CA -1.354 53.510 54.840 0.041 0.000 0.828 106 L CB 1.765 43.847 42.059 0.039 0.000 1.227 106 L HN -0.053 nan 8.230 nan 0.000 0.415 107 L N 6.603 127.865 121.223 0.066 0.000 2.289 107 L HA 0.626 4.965 4.340 -0.001 0.000 0.285 107 L C -0.964 175.967 176.870 0.103 0.000 1.049 107 L CA 0.068 54.950 54.840 0.071 0.000 0.804 107 L CB 1.019 43.110 42.059 0.054 0.000 1.195 107 L HN 0.570 nan 8.230 nan 0.000 0.428 108 I N 4.849 125.482 120.570 0.105 0.000 2.382 108 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 108 I C -0.751 175.395 176.117 0.049 0.000 1.002 108 I CA -0.594 60.771 61.300 0.108 0.000 1.135 108 I CB 1.637 39.740 38.000 0.171 0.000 1.288 108 I HN 0.579 nan 8.210 nan 0.000 0.448 109 Q N 9.305 129.110 119.800 0.009 0.000 2.456 109 Q HA 0.471 4.810 4.340 -0.001 0.000 0.252 109 Q C -2.670 173.321 176.000 -0.016 0.000 1.042 109 Q CA -2.044 53.771 55.803 0.020 0.000 0.766 109 Q CB 1.482 30.248 28.738 0.048 0.000 1.196 109 Q HN 0.223 nan 8.270 nan 0.000 0.504 110 P HA 0.067 nan 4.420 nan 0.000 0.268 110 P C -0.376 176.912 177.300 -0.021 0.000 1.205 110 P CA 0.171 63.242 63.100 -0.048 0.000 0.771 110 P CB 0.727 32.406 31.700 -0.035 0.000 0.858 111 L N 2.099 123.291 121.223 -0.052 0.000 3.135 111 L HA 0.323 4.663 4.340 -0.001 0.000 0.279 111 L C 0.912 177.715 176.870 -0.112 0.000 1.200 111 L CA -0.426 54.375 54.840 -0.064 0.000 1.016 111 L CB 0.246 42.239 42.059 -0.110 0.000 1.391 111 L HN 0.379 nan 8.230 nan 0.000 0.588 112 I N 1.302 121.819 120.570 -0.089 0.000 2.826 112 I HA -0.022 4.147 4.170 -0.001 0.000 0.295 112 I C 1.504 177.576 176.117 -0.074 0.000 1.213 112 I CA 1.560 62.808 61.300 -0.088 0.000 1.436 112 I CB 0.609 38.573 38.000 -0.059 0.000 1.348 112 I HN 0.471 nan 8.210 nan 0.000 0.570 113 G N 4.011 112.756 108.800 -0.091 0.000 2.220 113 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.269 113 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.269 113 G C 0.977 175.837 174.900 -0.067 0.000 0.977 113 G CA 0.722 45.779 45.100 -0.072 0.000 0.634 113 G HN 0.642 nan 8.290 nan 0.000 0.539 114 S N 0.145 115.795 115.700 -0.084 0.000 2.453 114 S HA 0.214 4.684 4.470 -0.001 0.000 0.231 114 S C 1.362 175.908 174.600 -0.089 0.000 1.005 114 S CA 0.912 59.099 58.200 -0.022 0.000 0.949 114 S CB -0.199 63.024 63.200 0.038 0.000 0.774 114 S HN 1.220 nan 8.310 nan 0.000 0.510 115 L N 0.181 121.248 121.223 -0.259 0.000 3.598 115 L HA -0.094 4.245 4.340 -0.001 0.000 0.422 115 L C -2.573 173.917 176.870 -0.634 0.000 1.262 115 L CA -0.640 54.007 54.840 -0.321 0.000 0.889 115 L CB -1.721 40.254 42.059 -0.140 0.000 1.857 115 L HN 0.217 nan 8.230 nan 0.000 0.858 116 P HA 0.160 nan 4.420 nan 0.000 0.271 116 P C -0.457 176.182 177.300 -1.102 0.000 1.216 116 P CA 0.174 62.023 63.100 -2.085 0.000 0.776 116 P CB 1.085 31.710 31.700 -1.791 0.000 0.881 117 N N 2.679 120.849 118.700 -0.884 0.000 2.549 117 N HA 0.135 4.874 4.740 -0.001 0.000 0.281 117 N C 0.276 175.853 175.510 0.112 0.000 1.084 117 N CA -0.533 52.403 53.050 -0.191 0.000 0.862 117 N CB 0.507 38.945 38.487 -0.082 0.000 1.333 117 N HN 0.311 nan 8.380 nan 0.000 0.523 118 I N 2.333 123.013 120.570 0.183 0.000 3.010 118 I HA -0.100 4.070 4.170 -0.001 0.000 0.271 118 I C 0.789 177.074 176.117 0.280 0.000 1.293 118 I CA 0.871 62.348 61.300 0.295 0.000 1.452 118 I CB 0.238 38.393 38.000 0.257 0.000 1.082 118 I HN 0.547 nan 8.210 nan 0.000 0.484 119 M N 0.281 119.994 119.600 0.189 0.000 2.509 119 M HA 0.234 4.713 4.480 -0.001 0.000 0.250 119 M C 1.018 177.398 176.300 0.132 0.000 1.132 119 M CA 0.186 55.561 55.300 0.125 0.000 1.080 119 M CB -0.826 31.825 32.600 0.085 0.000 1.408 119 M HN 0.168 nan 8.290 nan 0.000 0.484 120 A N 1.942 124.882 122.820 0.199 0.000 2.366 120 A HA 0.424 4.743 4.320 -0.001 0.000 0.272 120 A C -1.444 176.287 177.584 0.246 0.000 1.135 120 A CA -1.167 50.996 52.037 0.211 0.000 0.804 120 A CB 0.036 19.207 19.000 0.285 0.000 1.064 120 A HN 0.110 nan 8.150 nan 0.000 0.499 121 P HA -0.208 nan 4.420 nan 0.000 0.216 121 P C 1.201 178.615 177.300 0.190 0.000 1.150 121 P CA 1.595 64.796 63.100 0.168 0.000 0.837 121 P CB 0.158 31.908 31.700 0.084 0.000 0.786 122 E N -0.822 119.447 120.200 0.114 0.000 2.152 122 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 122 E C 1.865 178.427 176.600 -0.064 0.000 0.983 122 E CA 0.962 57.359 56.400 -0.005 0.000 0.818 122 E CB -1.256 28.386 29.700 -0.097 0.000 0.758 122 E HN 0.315 nan 8.360 nan 0.000 0.467 123 W N 0.459 121.822 121.300 0.106 0.000 2.436 123 W HA 0.037 4.696 4.660 -0.001 0.000 0.284 123 W C 2.161 178.751 176.519 0.118 0.000 1.225 123 W CA 0.582 57.988 57.345 0.101 0.000 1.271 123 W CB -0.443 29.082 29.460 0.109 0.000 1.114 123 W HN 0.075 nan 8.180 nan 0.000 0.559 124 F N 1.838 121.942 119.950 0.255 0.000 2.069 124 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 124 F C 2.005 177.869 175.800 0.106 0.000 1.113 124 F CA 2.205 60.305 58.000 0.167 0.000 1.214 124 F CB -0.675 38.392 39.000 0.112 0.000 0.978 124 F HN -0.264 nan 8.300 nan 0.000 0.474 125 D N 0.201 120.660 120.400 0.099 0.000 2.116 125 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 125 D C 2.467 178.698 176.300 -0.115 0.000 0.998 125 D CA 1.616 55.605 54.000 -0.018 0.000 0.836 125 D CB -1.157 39.675 40.800 0.052 0.000 0.951 125 D HN 0.473 nan 8.370 nan 0.000 0.449 126 G N 0.446 109.189 108.800 -0.094 0.000 2.402 126 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 126 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 126 G C 1.817 176.691 174.900 -0.042 0.000 1.162 126 G CA 0.262 45.296 45.100 -0.111 0.000 0.777 126 G HN 0.246 nan 8.290 nan 0.000 0.539 127 L N 0.029 121.256 121.223 0.008 0.000 2.093 127 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 127 L C 2.810 179.594 176.870 -0.144 0.000 1.085 127 L CA 1.293 56.132 54.840 -0.002 0.000 0.755 127 L CB -0.239 41.838 42.059 0.030 0.000 0.904 127 L HN 0.162 nan 8.230 nan 0.000 0.435 128 K N -0.041 120.173 120.400 -0.309 0.000 2.026 128 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 128 K C 2.369 178.884 176.600 -0.142 0.000 1.048 128 K CA 1.127 57.236 56.287 -0.297 0.000 0.929 128 K CB 0.053 32.294 32.500 -0.431 0.000 0.713 128 K HN 0.173 nan 8.250 nan 0.000 0.439 129 R N -0.060 120.372 120.500 -0.112 0.000 2.091 129 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 129 R C 2.236 178.509 176.300 -0.045 0.000 1.136 129 R CA 1.318 57.379 56.100 -0.066 0.000 0.959 129 R CB -0.435 29.829 30.300 -0.059 0.000 0.856 129 R HN 0.252 nan 8.270 nan 0.000 0.437 130 A N 0.871 123.670 122.820 -0.035 0.000 2.067 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 130 A C 2.247 179.824 177.584 -0.012 0.000 1.158 130 A CA 1.405 53.437 52.037 -0.008 0.000 0.661 130 A CB -0.259 18.756 19.000 0.025 0.000 0.801 130 A HN 0.363 nan 8.150 nan 0.000 0.452 131 A N -0.104 122.697 122.820 -0.032 0.000 2.016 131 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 131 A C 0.879 178.448 177.584 -0.026 0.000 1.162 131 A CA 0.200 52.219 52.037 -0.030 0.000 0.662 131 A CB -0.227 18.745 19.000 -0.047 0.000 0.812 131 A HN 0.599 nan 8.150 nan 0.000 0.450 132 E N -0.671 119.511 120.200 -0.030 0.000 2.415 132 E HA 0.349 4.698 4.350 -0.001 0.000 0.260 132 E C 1.010 177.601 176.600 -0.016 0.000 1.016 132 E CA 0.477 56.862 56.400 -0.025 0.000 0.924 132 E CB 0.108 29.792 29.700 -0.027 0.000 0.961 132 E HN 0.584 nan 8.360 nan 0.000 0.459 133 G N 3.480 112.271 108.800 -0.015 0.000 2.175 133 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.244 133 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.244 133 G C 0.314 175.209 174.900 -0.009 0.000 0.982 133 G CA -0.068 45.025 45.100 -0.011 0.000 0.641 133 G HN 0.461 nan 8.290 nan 0.000 0.527 134 R N -0.607 119.887 120.500 -0.010 0.000 2.598 134 R HA 0.751 5.091 4.340 -0.001 0.000 0.279 134 R C 1.322 177.613 176.300 -0.014 0.000 0.984 134 R CA -0.441 55.654 56.100 -0.008 0.000 0.999 134 R CB 0.881 31.180 30.300 -0.001 0.000 1.114 134 R HN 0.162 nan 8.270 nan 0.000 0.493 135 R N 1.187 121.677 120.500 -0.017 0.000 2.156 135 R HA 0.186 4.525 4.340 -0.001 0.000 0.207 135 R C -0.442 175.838 176.300 -0.032 0.000 1.040 135 R CA 0.650 56.735 56.100 -0.026 0.000 1.013 135 R CB 0.375 30.658 30.300 -0.029 0.000 0.931 135 R HN 0.341 nan 8.270 nan 0.000 0.465 136 L N 0.818 122.026 121.223 -0.024 0.000 2.431 136 L HA 0.453 4.793 4.340 -0.001 0.000 0.266 136 L C -1.408 175.461 176.870 -0.003 0.000 0.978 136 L CA -0.630 54.195 54.840 -0.026 0.000 0.822 136 L CB 2.032 44.067 42.059 -0.040 0.000 1.310 136 L HN 0.024 nan 8.230 nan 0.000 0.409 137 M N 5.376 124.974 119.600 -0.002 0.000 2.243 137 M HA 0.683 5.162 4.480 -0.001 0.000 0.324 137 M C -1.791 174.526 176.300 0.027 0.000 1.031 137 M CA -0.637 54.672 55.300 0.017 0.000 0.949 137 M CB 1.642 34.240 32.600 -0.003 0.000 1.615 137 M HN 0.395 nan 8.290 nan 0.000 0.430 138 V N 6.578 126.542 119.914 0.083 0.000 2.384 138 V HA 0.433 4.552 4.120 -0.001 0.000 0.287 138 V C -0.411 175.748 176.094 0.108 0.000 1.020 138 V CA -0.645 61.733 62.300 0.131 0.000 0.850 138 V CB 1.462 33.434 31.823 0.247 0.000 0.987 138 V HN 0.806 nan 8.190 nan 0.000 0.436 139 L N 4.400 125.627 121.223 0.008 0.000 2.265 139 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 139 L C -0.561 176.364 176.870 0.091 0.000 1.033 139 L CA -0.227 54.494 54.840 -0.199 0.000 0.814 139 L CB 1.373 43.070 42.059 -0.604 0.000 1.203 139 L HN 0.559 nan 8.230 nan 0.000 0.423 140 D N 2.939 123.489 120.400 0.249 0.000 2.446 140 D HA 0.274 4.913 4.640 -0.001 0.000 0.251 140 D C -0.201 176.264 176.300 0.277 0.000 1.137 140 D CA -0.161 54.003 54.000 0.273 0.000 0.890 140 D CB 1.281 42.303 40.800 0.370 0.000 1.071 140 D HN 0.567 nan 8.370 nan 0.000 0.528 141 T N 0.055 114.747 114.554 0.231 0.000 2.938 141 T HA 0.260 4.609 4.350 -0.001 0.000 0.285 141 T C 1.309 176.209 174.700 0.334 0.000 1.028 141 T CA -0.806 61.400 62.100 0.176 0.000 1.005 141 T CB 1.227 70.013 68.868 -0.137 0.000 1.157 141 T HN 0.095 nan 8.240 nan 0.000 0.550 142 L N 0.692 122.080 121.223 0.275 0.000 2.081 142 L HA 0.017 4.357 4.340 -0.001 0.000 0.212 142 L C 2.769 179.842 176.870 0.339 0.000 1.080 142 L CA 1.903 56.889 54.840 0.243 0.000 0.754 142 L CB -1.056 40.955 42.059 -0.080 0.000 0.893 142 L HN 0.853 nan 8.230 nan 0.000 0.433 143 R N -0.251 120.381 120.500 0.219 0.000 2.154 143 R HA -0.176 4.163 4.340 -0.001 0.000 0.248 143 R C 1.888 178.143 176.300 -0.076 0.000 1.155 143 R CA 1.421 57.558 56.100 0.061 0.000 0.979 143 R CB -0.312 30.025 30.300 0.063 0.000 0.869 143 R HN 0.282 nan 8.270 nan 0.000 0.452 144 R N -0.797 119.700 120.500 -0.006 0.000 2.310 144 R HA 0.041 4.381 4.340 -0.001 0.000 0.202 144 R C 0.665 176.682 176.300 -0.472 0.000 0.933 144 R CA 0.460 56.404 56.100 -0.261 0.000 1.054 144 R CB -0.091 29.989 30.300 -0.366 0.000 0.985 144 R HN 0.273 nan 8.270 nan 0.000 0.489 145 F N -0.277 119.610 119.950 -0.104 0.000 2.664 145 F HA 0.147 4.673 4.527 -0.001 0.000 0.303 145 F C 0.416 176.210 175.800 -0.010 0.000 1.092 145 F CA -0.402 57.537 58.000 -0.101 0.000 1.305 145 F CB 0.045 39.022 39.000 -0.039 0.000 1.054 145 F HN 0.124 nan 8.300 nan 0.000 0.565 146 H N -2.354 116.708 119.070 -0.014 0.000 3.024 146 H HA 0.443 4.998 4.556 -0.001 0.000 0.324 146 H C -0.470 174.836 175.328 -0.036 0.000 1.347 146 H CA -1.311 54.725 56.048 -0.019 0.000 1.182 146 H CB 0.422 30.187 29.762 0.005 0.000 1.889 146 H HN -0.011 nan 8.280 nan 0.000 0.528 147 I N -1.513 119.014 120.570 -0.072 0.000 3.856 147 I HA 0.424 4.594 4.170 -0.001 0.000 0.330 147 I C -0.572 175.560 176.117 0.024 0.000 1.546 147 I CA -0.530 60.708 61.300 -0.103 0.000 1.132 147 I CB 0.363 38.330 38.000 -0.055 0.000 1.157 147 I HN 0.266 nan 8.210 nan 0.000 0.440 148 E N 1.937 122.295 120.200 0.263 0.000 2.314 148 E HA 0.238 4.588 4.350 -0.001 0.000 0.262 148 E C -0.428 176.288 176.600 0.194 0.000 1.093 148 E CA -0.564 55.980 56.400 0.240 0.000 0.908 148 E CB 0.957 30.795 29.700 0.229 0.000 1.091 148 E HN 0.147 nan 8.360 nan 0.000 0.425 149 E N 1.157 121.427 120.200 0.116 0.000 2.220 149 E HA -0.027 4.322 4.350 -0.001 0.000 0.272 149 E C 0.412 177.079 176.600 0.111 0.000 1.099 149 E CA 0.392 56.846 56.400 0.091 0.000 0.907 149 E CB 0.166 29.898 29.700 0.052 0.000 1.022 149 E HN 0.330 nan 8.360 nan 0.000 0.428 150 E N 2.808 123.094 120.200 0.144 0.000 2.268 150 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 150 E C 0.809 177.447 176.600 0.064 0.000 0.995 150 E CA 0.827 57.304 56.400 0.129 0.000 0.836 150 E CB 0.107 29.921 29.700 0.191 0.000 0.763 150 E HN 0.481 nan 8.360 nan 0.000 0.491 151 N N 0.343 119.079 118.700 0.060 0.000 2.322 151 N HA 0.024 4.763 4.740 -0.001 0.000 0.194 151 N C -0.488 175.036 175.510 0.024 0.000 1.126 151 N CA 0.048 53.122 53.050 0.039 0.000 0.845 151 N CB 0.438 38.951 38.487 0.043 0.000 0.976 151 N HN -0.090 nan 8.380 nan 0.000 0.475 152 A N 0.178 123.011 122.820 0.021 0.000 2.260 152 A HA 0.517 4.836 4.320 -0.001 0.000 0.314 152 A C 1.118 178.700 177.584 -0.003 0.000 1.257 152 A CA -0.370 51.674 52.037 0.011 0.000 0.871 152 A CB 0.733 19.742 19.000 0.016 0.000 1.166 152 A HN 0.352 nan 8.150 nan 0.000 0.522 153 S N 2.628 118.325 115.700 -0.006 0.000 2.414 153 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 153 S C 1.812 176.401 174.600 -0.018 0.000 1.022 153 S CA 1.121 59.313 58.200 -0.013 0.000 0.958 153 S CB -0.588 62.607 63.200 -0.008 0.000 0.797 153 S HN 1.033 nan 8.310 nan 0.000 0.493 154 G N 3.229 112.022 108.800 -0.012 0.000 2.552 154 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 154 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 154 G C -0.643 174.244 174.900 -0.021 0.000 1.240 154 G CA 1.102 46.194 45.100 -0.013 0.000 0.796 154 G HN 0.512 nan 8.290 nan 0.000 0.568 155 P HA -0.086 nan 4.420 nan 0.000 0.215 155 P C 2.122 179.383 177.300 -0.065 0.000 1.153 155 P CA 1.271 64.356 63.100 -0.025 0.000 0.853 155 P CB -0.036 31.665 31.700 0.001 0.000 0.788 156 M N -1.271 118.284 119.600 -0.075 0.000 2.296 156 M HA -0.002 4.477 4.480 -0.001 0.000 0.265 156 M C 2.024 178.262 176.300 -0.103 0.000 1.064 156 M CA 1.231 56.452 55.300 -0.132 0.000 1.109 156 M CB -1.891 30.635 32.600 -0.123 0.000 1.396 156 M HN -0.105 nan 8.290 nan 0.000 0.430 157 A N -0.098 122.688 122.820 -0.058 0.000 1.969 157 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 157 A C 2.146 179.708 177.584 -0.037 0.000 1.169 157 A CA 1.251 53.266 52.037 -0.037 0.000 0.635 157 A CB -0.491 18.497 19.000 -0.020 0.000 0.810 157 A HN 0.583 nan 8.150 nan 0.000 0.445 158 Q N -0.586 119.187 119.800 -0.045 0.000 2.083 158 Q HA -0.078 4.261 4.340 -0.001 0.000 0.198 158 Q C 2.116 178.088 176.000 -0.048 0.000 0.969 158 Q CA 1.505 57.284 55.803 -0.041 0.000 0.838 158 Q CB -0.319 28.397 28.738 -0.036 0.000 0.900 158 Q HN 0.464 nan 8.270 nan 0.000 0.436 159 V N 0.878 120.736 119.914 -0.093 0.000 2.343 159 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 159 V C 2.074 178.110 176.094 -0.097 0.000 1.051 159 V CA 1.629 63.852 62.300 -0.127 0.000 1.036 159 V CB -0.339 31.291 31.823 -0.322 0.000 0.654 159 V HN 0.310 nan 8.190 nan 0.000 0.451 160 I N 0.437 120.946 120.570 -0.101 0.000 2.333 160 I HA -0.068 4.101 4.170 -0.001 0.000 0.246 160 I C 2.603 178.736 176.117 0.026 0.000 1.106 160 I CA 1.418 62.693 61.300 -0.041 0.000 1.411 160 I CB -0.854 37.130 38.000 -0.026 0.000 1.082 160 I HN 0.361 nan 8.210 nan 0.000 0.420 161 G N 0.723 109.533 108.800 0.017 0.000 2.503 161 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.221 161 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.221 161 G C 1.819 176.762 174.900 0.073 0.000 1.131 161 G CA 0.776 45.899 45.100 0.038 0.000 0.756 161 G HN 0.293 nan 8.290 nan 0.000 0.572 162 R N -0.728 119.822 120.500 0.083 0.000 2.096 162 R HA 0.118 4.458 4.340 -0.001 0.000 0.235 162 R C 2.741 179.209 176.300 0.281 0.000 1.127 162 R CA 1.266 57.494 56.100 0.213 0.000 0.968 162 R CB -0.256 30.187 30.300 0.238 0.000 0.861 162 R HN 0.376 nan 8.270 nan 0.000 0.440 163 M N -0.194 119.499 119.600 0.155 0.000 2.200 163 M HA -0.131 4.348 4.480 -0.001 0.000 0.265 163 M C 1.788 178.156 176.300 0.113 0.000 1.066 163 M CA 1.549 56.919 55.300 0.116 0.000 1.127 163 M CB -0.023 32.631 32.600 0.089 0.000 1.379 163 M HN 0.130 nan 8.290 nan 0.000 0.420 164 E N 0.398 120.666 120.200 0.114 0.000 2.072 164 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 164 E C 2.073 178.740 176.600 0.112 0.000 0.985 164 E CA 1.233 57.695 56.400 0.103 0.000 0.801 164 E CB -0.098 29.658 29.700 0.093 0.000 0.750 164 E HN 0.489 nan 8.360 nan 0.000 0.452 165 A N 1.025 123.929 122.820 0.140 0.000 1.902 165 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 165 A C 2.150 179.825 177.584 0.152 0.000 1.181 165 A CA 1.203 53.335 52.037 0.159 0.000 0.623 165 A CB -0.593 18.531 19.000 0.207 0.000 0.818 165 A HN 0.157 nan 8.150 nan 0.000 0.443 166 I N -0.378 120.281 120.570 0.148 0.000 2.202 166 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 166 I C 2.987 179.120 176.117 0.027 0.000 1.091 166 I CA 1.066 62.389 61.300 0.039 0.000 1.368 166 I CB -0.367 37.597 38.000 -0.060 0.000 1.058 166 I HN 0.353 nan 8.210 nan 0.000 0.410 167 A N 0.742 123.587 122.820 0.041 0.000 1.902 167 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 167 A C 2.538 180.144 177.584 0.037 0.000 1.181 167 A CA 1.876 53.931 52.037 0.030 0.000 0.623 167 A CB -0.853 18.167 19.000 0.034 0.000 0.818 167 A HN 0.435 nan 8.150 nan 0.000 0.443 168 A N -0.240 122.618 122.820 0.062 0.000 1.902 168 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 168 A C 1.861 179.473 177.584 0.045 0.000 1.181 168 A CA 1.886 53.970 52.037 0.079 0.000 0.623 168 A CB -0.530 18.548 19.000 0.131 0.000 0.818 168 A HN 0.465 nan 8.150 nan 0.000 0.443 169 D N -0.805 119.612 120.400 0.029 0.000 2.123 169 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 169 D C 2.216 178.516 176.300 -0.001 0.000 0.976 169 D CA 2.129 56.132 54.000 0.005 0.000 0.831 169 D CB -0.276 40.533 40.800 0.016 0.000 0.974 169 D HN 0.617 nan 8.370 nan 0.000 0.469 170 T N -3.608 110.946 114.554 -0.001 0.000 3.037 170 T HA 0.300 4.649 4.350 -0.001 0.000 0.251 170 T C 1.727 176.421 174.700 -0.010 0.000 1.079 170 T CA 0.900 62.993 62.100 -0.011 0.000 1.067 170 T CB 0.663 69.519 68.868 -0.021 0.000 0.948 170 T HN 0.170 nan 8.240 nan 0.000 0.496 171 G N 0.607 109.404 108.800 -0.004 0.000 2.189 171 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.267 171 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.267 171 G C 0.431 175.320 174.900 -0.018 0.000 0.975 171 G CA 0.057 45.151 45.100 -0.010 0.000 0.644 171 G HN 0.872 nan 8.290 nan 0.000 0.537 172 C N 2.799 122.089 119.300 -0.017 0.000 2.540 172 C HA 0.615 5.074 4.460 -0.001 0.000 0.377 172 C C 1.401 176.378 174.990 -0.022 0.000 1.274 172 C CA 0.099 59.105 59.018 -0.021 0.000 1.718 172 C CB -1.129 26.599 27.740 -0.020 0.000 2.391 172 C HN 0.556 nan 8.230 nan 0.000 0.565 173 S N 5.926 121.605 115.700 -0.036 0.000 2.560 173 S HA 0.315 4.784 4.470 -0.001 0.000 0.284 173 S C -0.133 174.447 174.600 -0.032 0.000 1.327 173 S CA 0.064 58.236 58.200 -0.045 0.000 1.055 173 S CB 0.291 63.438 63.200 -0.087 0.000 0.868 173 S HN 0.683 nan 8.310 nan 0.000 0.506 174 I N 2.819 123.382 120.570 -0.012 0.000 2.406 174 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 174 I C -0.789 175.335 176.117 0.012 0.000 0.999 174 I CA -0.683 60.623 61.300 0.010 0.000 1.124 174 I CB 1.678 39.704 38.000 0.042 0.000 1.289 174 I HN 0.237 nan 8.210 nan 0.000 0.441 175 V N 7.064 126.977 119.914 -0.000 0.000 2.409 175 V HA 0.384 4.504 4.120 -0.001 0.000 0.291 175 V C -0.427 175.684 176.094 0.029 0.000 1.020 175 V CA -0.617 61.667 62.300 -0.028 0.000 0.848 175 V CB 1.293 33.101 31.823 -0.026 0.000 0.990 175 V HN 0.497 nan 8.190 nan 0.000 0.430 176 F N 4.837 124.815 119.950 0.047 0.000 2.422 176 F HA 0.806 5.332 4.527 -0.001 0.000 0.333 176 F C -0.444 175.408 175.800 0.086 0.000 1.095 176 F CA -1.313 56.700 58.000 0.022 0.000 1.038 176 F CB 0.635 39.624 39.000 -0.019 0.000 1.156 176 F HN 0.217 nan 8.300 nan 0.000 0.483 177 L N 2.945 124.328 121.223 0.267 0.000 2.418 177 L HA 0.433 4.772 4.340 -0.001 0.000 0.265 177 L C -0.803 176.273 176.870 0.343 0.000 1.143 177 L CA -0.686 54.280 54.840 0.210 0.000 0.809 177 L CB 0.964 43.093 42.059 0.117 0.000 1.124 177 L HN 0.828 nan 8.230 nan 0.000 0.456 178 H N 0.768 119.917 119.070 0.132 0.000 2.877 178 H HA 0.346 4.902 4.556 -0.001 0.000 0.347 178 H C -0.901 174.459 175.328 0.055 0.000 1.042 178 H CA -0.610 55.514 56.048 0.126 0.000 1.276 178 H CB 0.904 30.847 29.762 0.302 0.000 1.681 178 H HN 0.433 nan 8.280 nan 0.000 0.521 179 H N 3.441 122.319 119.070 -0.320 0.000 2.819 179 H HA 0.406 4.961 4.556 -0.001 0.000 0.303 179 H C 0.405 175.425 175.328 -0.513 0.000 1.058 179 H CA 0.459 56.338 56.048 -0.283 0.000 1.471 179 H CB 0.575 30.256 29.762 -0.136 0.000 1.480 179 H HN 0.767 nan 8.280 nan 0.000 0.517 202 L N 0.814 122.004 121.223 -0.055 0.000 2.005 202 L HA 0.084 4.424 4.340 -0.001 0.000 0.207 202 L C 2.676 179.546 176.870 -0.001 0.000 1.072 202 L CA 2.573 57.379 54.840 -0.056 0.000 0.744 202 L CB -0.727 41.234 42.059 -0.163 0.000 0.895 202 L HN 0.595 nan 8.230 nan 0.000 0.433 203 V N 0.152 120.055 119.914 -0.019 0.000 2.278 203 V HA -0.366 3.754 4.120 -0.001 0.000 0.251 203 V C 2.084 178.176 176.094 -0.003 0.000 1.062 203 V CA 2.413 64.708 62.300 -0.009 0.000 1.038 203 V CB -0.400 31.409 31.823 -0.024 0.000 0.646 203 V HN 0.526 nan 8.190 nan 0.000 0.447 204 D N -0.272 120.125 120.400 -0.006 0.000 2.144 204 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 204 D C 1.954 178.260 176.300 0.010 0.000 0.984 204 D CA 1.090 55.088 54.000 -0.003 0.000 0.834 204 D CB -0.641 40.156 40.800 -0.006 0.000 0.955 204 D HN 0.435 nan 8.370 nan 0.000 0.465 205 N N 0.290 118.999 118.700 0.015 0.000 2.609 205 N HA -0.029 4.711 4.740 -0.001 0.000 0.190 205 N C 0.158 175.705 175.510 0.062 0.000 1.157 205 N CA 0.306 53.373 53.050 0.029 0.000 0.918 205 N CB 0.266 38.761 38.487 0.013 0.000 0.978 205 N HN 0.352 nan 8.380 nan 0.000 0.448 206 I N -3.963 116.649 120.570 0.069 0.000 2.892 206 I HA 0.413 4.583 4.170 -0.001 0.000 0.306 206 I C 0.862 177.020 176.117 0.067 0.000 1.078 206 I CA -0.868 60.490 61.300 0.095 0.000 1.032 206 I CB 1.937 40.020 38.000 0.137 0.000 1.229 206 I HN -0.412 nan 8.210 nan 0.000 0.435 207 R N 1.296 121.855 120.500 0.099 0.000 2.282 207 R HA 0.225 4.565 4.340 -0.001 0.000 0.195 207 R C -0.950 175.444 176.300 0.155 0.000 0.909 207 R CA 0.187 56.345 56.100 0.095 0.000 1.039 207 R CB 0.512 30.878 30.300 0.109 0.000 1.015 207 R HN 0.767 nan 8.270 nan 0.000 0.513 208 W N 1.424 122.705 121.300 -0.031 0.000 2.683 208 W HA 0.332 4.991 4.660 -0.001 0.000 0.329 208 W C -1.314 175.154 176.519 -0.086 0.000 1.037 208 W CA -0.458 56.856 57.345 -0.051 0.000 1.232 208 W CB 1.366 30.805 29.460 -0.035 0.000 1.390 208 W HN -0.261 nan 8.180 nan 0.000 0.465 209 Q N 4.406 123.766 119.800 -0.733 0.000 2.274 209 Q HA 0.402 4.741 4.340 -0.001 0.000 0.268 209 Q C -0.676 174.722 176.000 -1.002 0.000 1.015 209 Q CA -0.300 55.090 55.803 -0.687 0.000 0.775 209 Q CB 2.326 30.868 28.738 -0.326 0.000 1.256 209 Q HN 0.603 nan 8.270 nan 0.000 0.442 210 S N 2.154 117.262 115.700 -0.988 0.000 2.689 210 S HA 0.832 5.301 4.470 -0.001 0.000 0.306 210 S C -0.884 173.571 174.600 -0.242 0.000 1.104 210 S CA -0.519 57.242 58.200 -0.732 0.000 0.973 210 S CB 1.347 64.092 63.200 -0.759 0.000 1.121 210 S HN 0.574 nan 8.310 nan 0.000 0.523 211 Y N -1.161 118.961 120.300 -0.298 0.000 2.615 211 Y HA 0.863 5.413 4.550 -0.001 0.000 0.341 211 Y C -1.988 173.934 175.900 0.037 0.000 1.089 211 Y CA -1.649 56.389 58.100 -0.103 0.000 1.049 211 Y CB 0.758 39.135 38.460 -0.139 0.000 1.296 211 Y HN 0.626 nan 8.280 nan 0.000 0.470 212 L N 2.725 124.092 121.223 0.240 0.000 2.386 212 L HA 0.746 5.086 4.340 -0.001 0.000 0.271 212 L C -0.940 176.107 176.870 0.295 0.000 0.993 212 L CA -0.676 54.299 54.840 0.225 0.000 0.819 212 L CB 2.113 44.308 42.059 0.225 0.000 1.294 212 L HN 0.925 nan 8.230 nan 0.000 0.414 213 S N 0.773 116.625 115.700 0.253 0.000 2.672 213 S HA 0.623 5.092 4.470 -0.001 0.000 0.291 213 S C -0.411 174.308 174.600 0.197 0.000 1.145 213 S CA -0.724 57.593 58.200 0.195 0.000 1.013 213 S CB 1.284 64.576 63.200 0.152 0.000 1.017 213 S HN 0.459 nan 8.310 nan 0.000 0.487 214 S N 3.592 119.408 115.700 0.193 0.000 2.558 214 S HA 0.050 4.519 4.470 -0.001 0.000 0.291 214 S C 0.460 175.230 174.600 0.283 0.000 1.306 214 S CA -0.259 58.074 58.200 0.223 0.000 1.056 214 S CB -0.022 63.264 63.200 0.144 0.000 0.836 214 S HN 0.858 nan 8.310 nan 0.000 0.504 215 M N 4.022 123.847 119.600 0.375 0.000 2.303 215 M HA 0.015 4.494 4.480 -0.001 0.000 0.350 215 M C 0.647 177.077 176.300 0.217 0.000 1.518 215 M CA -0.109 55.414 55.300 0.373 0.000 1.070 215 M CB 0.019 32.736 32.600 0.196 0.000 1.910 215 M HN 0.864 nan 8.290 nan 0.000 0.458 216 T N 1.667 116.347 114.554 0.212 0.000 2.788 216 T HA 0.168 4.518 4.350 -0.001 0.000 0.287 216 T C 1.081 175.847 174.700 0.110 0.000 1.007 216 T CA -0.534 61.649 62.100 0.138 0.000 1.005 216 T CB 1.311 70.254 68.868 0.125 0.000 1.012 216 T HN 0.761 nan 8.240 nan 0.000 0.530 217 S N 0.716 116.464 115.700 0.079 0.000 2.372 217 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 217 S C 2.368 177.008 174.600 0.066 0.000 1.044 217 S CA 1.639 59.876 58.200 0.061 0.000 1.050 217 S CB -1.132 62.096 63.200 0.047 0.000 0.901 217 S HN 0.899 nan 8.310 nan 0.000 0.447 218 A N 0.645 123.510 122.820 0.076 0.000 1.930 218 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 218 A C 1.931 179.586 177.584 0.117 0.000 1.175 218 A CA 1.518 53.603 52.037 0.079 0.000 0.627 218 A CB -0.479 18.565 19.000 0.072 0.000 0.815 218 A HN 0.630 nan 8.150 nan 0.000 0.443 219 E N -0.244 120.061 120.200 0.175 0.000 2.152 219 E HA -0.005 4.344 4.350 -0.001 0.000 0.192 219 E C 2.294 179.016 176.600 0.202 0.000 0.983 219 E CA 0.671 57.245 56.400 0.290 0.000 0.818 219 E CB -0.247 29.698 29.700 0.408 0.000 0.758 219 E HN 0.616 nan 8.360 nan 0.000 0.467 220 A N 1.987 124.857 122.820 0.084 0.000 1.865 220 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 220 A C 1.509 179.104 177.584 0.018 0.000 1.191 220 A CA 1.221 53.264 52.037 0.011 0.000 0.623 220 A CB -0.407 18.608 19.000 0.025 0.000 0.826 220 A HN 0.160 nan 8.150 nan 0.000 0.444 221 E N -0.433 119.786 120.200 0.030 0.000 2.528 221 E HA 0.079 4.428 4.350 -0.001 0.000 0.237 221 E C 0.428 177.019 176.600 -0.016 0.000 1.408 221 E CA 0.656 57.059 56.400 0.006 0.000 1.571 221 E CB -0.189 29.517 29.700 0.009 0.000 1.395 221 E HN 0.872 nan 8.360 nan 0.000 0.438 222 E N -0.954 119.230 120.200 -0.028 0.000 2.209 222 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 222 E C 0.169 176.571 176.600 -0.330 0.000 0.979 222 E CA -0.125 56.196 56.400 -0.131 0.000 1.419 222 E CB -0.095 29.570 29.700 -0.059 0.000 3.128 222 E HN 0.250 nan 8.360 nan 0.000 0.975 223 W N 1.013 122.217 121.300 -0.160 0.000 3.005 223 W HA 0.480 5.140 4.660 -0.000 0.000 0.374 223 W C 0.993 177.360 176.519 -0.253 0.000 1.076 223 W CA 0.424 57.623 57.345 -0.244 0.000 1.794 223 W CB 1.585 30.773 29.460 -0.453 0.000 1.113 223 W HN 0.277 nan 8.180 nan 0.000 0.584 224 G N 1.737 110.512 108.800 -0.041 0.000 2.225 224 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.264 224 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.264 224 G C -0.313 174.549 174.900 -0.064 0.000 1.060 224 G CA 0.181 45.248 45.100 -0.056 0.000 0.833 224 G HN 0.529 nan 8.290 nan 0.000 0.498 225 V N -1.912 117.949 119.914 -0.088 0.000 2.581 225 V HA 0.760 4.880 4.120 -0.001 0.000 0.303 225 V C 0.177 176.270 176.094 -0.002 0.000 1.041 225 V CA -1.220 61.035 62.300 -0.074 0.000 0.907 225 V CB 1.695 33.390 31.823 -0.214 0.000 0.994 225 V HN 0.139 nan 8.190 nan 0.000 0.442 226 D N 3.502 123.927 120.400 0.042 0.000 2.400 226 D HA 0.045 4.685 4.640 -0.001 0.000 0.238 226 D C 0.694 177.036 176.300 0.070 0.000 1.157 226 D CA 0.559 54.590 54.000 0.052 0.000 0.889 226 D CB 0.989 41.826 40.800 0.061 0.000 1.199 226 D HN 0.907 nan 8.370 nan 0.000 0.436 227 D N 0.151 120.584 120.400 0.054 0.000 2.104 227 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 227 D C 1.128 177.469 176.300 0.068 0.000 0.994 227 D CA 1.251 55.284 54.000 0.055 0.000 0.830 227 D CB 0.075 40.898 40.800 0.039 0.000 0.959 227 D HN 0.464 nan 8.370 nan 0.000 0.452 228 D N -0.652 119.791 120.400 0.072 0.000 2.378 228 D HA -0.138 4.502 4.640 -0.001 0.000 0.222 228 D C 1.223 177.606 176.300 0.138 0.000 0.980 228 D CA 0.678 54.725 54.000 0.079 0.000 0.907 228 D CB -0.264 40.580 40.800 0.072 0.000 0.899 228 D HN 0.294 nan 8.370 nan 0.000 0.527 229 Q N -0.077 119.839 119.800 0.193 0.000 2.281 229 Q HA 0.103 4.443 4.340 -0.001 0.000 0.215 229 Q C 1.994 178.218 176.000 0.374 0.000 0.867 229 Q CA 0.074 56.095 55.803 0.364 0.000 0.940 229 Q CB 0.228 29.181 28.738 0.359 0.000 1.111 229 Q HN 0.608 nan 8.270 nan 0.000 0.513 230 R N 1.305 121.938 120.500 0.223 0.000 2.200 230 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 230 R C 1.842 178.245 176.300 0.172 0.000 1.127 230 R CA 1.449 57.686 56.100 0.229 0.000 0.989 230 R CB -0.567 29.804 30.300 0.118 0.000 0.869 230 R HN 0.123 nan 8.270 nan 0.000 0.459 231 R N 0.070 120.548 120.500 -0.036 0.000 2.316 231 R HA 0.001 4.341 4.340 -0.001 0.000 0.202 231 R C 0.672 176.741 176.300 -0.385 0.000 1.029 231 R CA 0.947 56.906 56.100 -0.234 0.000 1.018 231 R CB -0.289 29.788 30.300 -0.372 0.000 0.888 231 R HN 0.269 nan 8.270 nan 0.000 0.471 232 F N 0.026 119.895 119.950 -0.134 0.000 2.765 232 F HA 0.340 4.866 4.527 -0.001 0.000 0.302 232 F C -0.273 175.083 175.800 -0.739 0.000 1.111 232 F CA -0.447 57.273 58.000 -0.465 0.000 1.359 232 F CB 0.420 39.023 39.000 -0.661 0.000 1.097 232 F HN -0.134 nan 8.300 nan 0.000 0.577 233 F N -0.662 119.384 119.950 0.160 0.000 2.578 233 F HA 0.628 5.154 4.527 -0.001 0.000 0.311 233 F C -0.599 175.393 175.800 0.321 0.000 1.094 233 F CA -1.816 56.301 58.000 0.195 0.000 0.923 233 F CB 1.642 40.636 39.000 -0.009 0.000 1.230 233 F HN -0.466 nan 8.300 nan 0.000 0.450 234 V N 0.389 120.680 119.914 0.627 0.000 2.760 234 V HA 0.601 4.720 4.120 -0.001 0.000 0.309 234 V C -0.656 175.627 176.094 0.315 0.000 1.077 234 V CA -1.167 61.417 62.300 0.473 0.000 0.910 234 V CB 1.808 33.832 31.823 0.336 0.000 1.008 234 V HN 0.815 nan 8.190 nan 0.000 0.424 235 R N 2.321 122.771 120.500 -0.082 0.000 2.308 235 R HA 0.609 4.949 4.340 -0.001 0.000 0.305 235 R C -1.594 174.558 176.300 -0.246 0.000 1.053 235 R CA -0.411 55.347 56.100 -0.569 0.000 0.957 235 R CB 0.949 30.694 30.300 -0.925 0.000 1.022 235 R HN 0.748 nan 8.270 nan 0.000 0.461 236 F N 3.272 122.899 119.950 -0.537 0.000 2.507 236 F HA 0.707 5.234 4.527 -0.001 0.000 0.325 236 F C -0.481 174.968 175.800 -0.584 0.000 1.116 236 F CA -0.344 57.358 58.000 -0.497 0.000 0.930 236 F CB 1.993 40.904 39.000 -0.149 0.000 1.146 236 F HN 0.609 nan 8.300 nan 0.000 0.447 237 G N 3.279 110.948 108.800 -1.884 0.000 2.687 237 G HA2 0.551 4.510 3.960 -0.001 0.000 0.291 237 G HA3 0.551 4.510 3.960 -0.001 0.000 0.291 237 G C -2.369 171.753 174.900 -1.298 0.000 1.420 237 G CA -0.816 43.506 45.100 -1.297 0.000 0.796 237 G HN 0.535 nan 8.290 nan 0.000 0.485 238 V N 1.572 121.128 119.914 -0.598 0.000 2.313 238 V HA 0.344 4.463 4.120 -0.001 0.000 0.278 238 V C 1.102 177.050 176.094 -0.243 0.000 1.017 238 V CA 0.233 62.203 62.300 -0.550 0.000 0.823 238 V CB 1.063 32.614 31.823 -0.454 0.000 1.010 238 V HN 0.995 nan 8.190 nan 0.000 0.443 239 S N 3.276 118.866 115.700 -0.182 0.000 2.503 239 S HA 0.242 4.711 4.470 -0.001 0.000 0.217 239 S C 0.535 175.030 174.600 -0.174 0.000 0.999 239 S CA 0.027 58.161 58.200 -0.110 0.000 0.914 239 S CB 0.208 63.340 63.200 -0.113 0.000 0.782 239 S HN 0.594 nan 8.310 nan 0.000 0.520 240 K N 0.358 120.595 120.400 -0.271 0.000 2.553 240 K HA 0.695 5.014 4.320 -0.001 0.000 0.250 240 K C -1.664 174.803 176.600 -0.221 0.000 0.953 240 K CA -0.204 55.957 56.287 -0.210 0.000 0.800 240 K CB 2.031 34.425 32.500 -0.176 0.000 1.243 240 K HN 0.284 nan 8.250 nan 0.000 0.435 241 A N 2.456 125.219 122.820 -0.094 0.000 2.601 241 A HA 0.391 4.711 4.320 -0.001 0.000 0.291 241 A C -0.724 176.823 177.584 -0.061 0.000 1.075 241 A CA -0.736 51.317 52.037 0.027 0.000 0.671 241 A CB 1.232 20.316 19.000 0.140 0.000 1.277 241 A HN 0.742 nan 8.150 nan 0.000 0.417 242 N N -0.983 117.630 118.700 -0.145 0.000 2.387 242 N HA 0.139 4.878 4.740 -0.001 0.000 0.176 242 N C -0.750 174.405 175.510 -0.591 0.000 1.022 242 N CA 1.415 54.137 53.050 -0.547 0.000 0.883 242 N CB 0.099 37.953 38.487 -1.055 0.000 1.019 242 N HN 0.630 nan 8.380 nan 0.000 0.435 243 Y N -0.501 119.900 120.300 0.167 0.000 2.545 243 Y HA 0.604 5.153 4.550 -0.001 0.000 0.348 243 Y C 0.865 176.866 175.900 0.169 0.000 1.002 243 Y CA -0.779 57.444 58.100 0.204 0.000 1.039 243 Y CB 1.884 40.519 38.460 0.292 0.000 1.271 243 Y HN 0.165 nan 8.280 nan 0.000 0.467 244 G N 0.246 109.236 108.800 0.317 0.000 2.525 244 G HA2 0.382 4.341 3.960 -0.001 0.000 0.685 244 G HA3 0.382 4.341 3.960 -0.001 0.000 0.685 244 G C -1.174 173.769 174.900 0.072 0.000 1.290 244 G CA -0.680 44.490 45.100 0.117 0.000 0.915 244 G HN 1.064 nan 8.290 nan 0.000 0.548 245 A N 0.607 123.447 122.820 0.034 0.000 2.371 245 A HA 0.780 5.100 4.320 -0.001 0.000 0.257 245 A C -1.534 176.082 177.584 0.052 0.000 1.089 245 A CA -0.510 51.554 52.037 0.045 0.000 0.794 245 A CB -0.206 18.819 19.000 0.041 0.000 1.029 245 A HN 0.722 nan 8.150 nan 0.000 0.488 246 P HA 0.153 nan 4.420 nan 0.000 0.266 246 P C -0.907 176.444 177.300 0.085 0.000 1.195 246 P CA 0.347 63.480 63.100 0.054 0.000 0.768 246 P CB 0.151 31.863 31.700 0.020 0.000 0.838 247 F N 2.586 122.504 119.950 -0.054 0.000 2.388 247 F HA 0.573 5.099 4.527 -0.001 0.000 0.358 247 F C 0.024 175.774 175.800 -0.083 0.000 1.122 247 F CA -0.859 57.107 58.000 -0.058 0.000 1.056 247 F CB 0.656 39.619 39.000 -0.060 0.000 1.155 247 F HN 0.348 nan 8.300 nan 0.000 0.461 248 A N 4.861 127.368 122.820 -0.521 0.000 2.440 248 A HA 0.220 4.539 4.320 -0.001 0.000 0.251 248 A C -0.265 177.061 177.584 -0.431 0.000 1.089 248 A CA -0.613 51.202 52.037 -0.371 0.000 0.779 248 A CB -0.078 18.746 19.000 -0.293 0.000 1.022 248 A HN 0.719 nan 8.150 nan 0.000 0.492 249 D N 1.884 122.133 120.400 -0.251 0.000 2.488 249 D HA 0.158 4.797 4.640 -0.001 0.000 0.238 249 D C 0.334 176.392 176.300 -0.404 0.000 1.138 249 D CA 0.762 54.578 54.000 -0.307 0.000 0.873 249 D CB 0.403 41.036 40.800 -0.279 0.000 1.183 249 D HN 0.312 nan 8.370 nan 0.000 0.458 250 R N 1.680 121.901 120.500 -0.465 0.000 2.604 250 R HA 0.396 4.735 4.340 -0.001 0.000 0.287 250 R C -0.461 175.411 176.300 -0.714 0.000 0.970 250 R CA -0.695 55.083 56.100 -0.536 0.000 0.946 250 R CB 0.668 30.562 30.300 -0.676 0.000 1.127 250 R HN 0.433 nan 8.270 nan 0.000 0.473 251 W N 2.018 123.029 121.300 -0.483 0.000 2.417 251 W HA 0.436 5.095 4.660 -0.001 0.000 0.317 251 W C -0.175 176.157 176.519 -0.312 0.000 1.121 251 W CA -0.368 56.746 57.345 -0.384 0.000 1.208 251 W CB 0.884 30.128 29.460 -0.361 0.000 1.253 251 W HN 0.372 nan 8.180 nan 0.000 0.533 252 F N 2.341 122.526 119.950 0.391 0.000 2.480 252 F HA 0.483 5.010 4.527 -0.001 0.000 0.329 252 F C 0.580 176.571 175.800 0.318 0.000 1.091 252 F CA -1.374 56.796 58.000 0.284 0.000 0.972 252 F CB 1.422 40.517 39.000 0.159 0.000 1.150 252 F HN 0.087 nan 8.300 nan 0.000 0.467 253 R N 2.408 123.160 120.500 0.419 0.000 2.349 253 R HA 0.392 4.731 4.340 -0.001 0.000 0.299 253 R C -0.590 175.733 176.300 0.039 0.000 1.027 253 R CA -0.700 55.418 56.100 0.029 0.000 0.958 253 R CB 0.808 31.048 30.300 -0.099 0.000 1.047 253 R HN 0.680 nan 8.270 nan 0.000 0.468 254 R N 3.792 124.253 120.500 -0.064 0.000 2.210 254 R HA 0.185 4.525 4.340 -0.001 0.000 0.338 254 R C -0.035 176.257 176.300 -0.013 0.000 1.062 254 R CA -0.344 55.786 56.100 0.050 0.000 0.902 254 R CB 0.627 30.979 30.300 0.087 0.000 1.050 254 R HN 0.592 nan 8.270 nan 0.000 0.461 255 H N 0.918 119.996 119.070 0.013 0.000 2.417 255 H HA 0.115 4.670 4.556 -0.001 0.000 0.325 255 H C 0.004 175.369 175.328 0.061 0.000 1.549 255 H CA -0.710 55.354 56.048 0.026 0.000 1.476 255 H CB 0.786 30.583 29.762 0.058 0.000 1.732 255 H HN 0.471 nan 8.280 nan 0.000 0.695 256 D N -0.158 120.372 120.400 0.216 0.000 2.506 256 D HA -0.046 4.594 4.640 -0.001 0.000 0.234 256 D C 1.177 177.563 176.300 0.143 0.000 1.143 256 D CA 1.479 55.571 54.000 0.153 0.000 0.871 256 D CB 0.699 41.576 40.800 0.128 0.000 1.190 256 D HN 0.862 nan 8.370 nan 0.000 0.459 257 G N 1.702 110.579 108.800 0.129 0.000 2.196 257 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.268 257 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.268 257 G C 1.049 176.004 174.900 0.092 0.000 0.975 257 G CA 0.653 45.826 45.100 0.122 0.000 0.648 257 G HN 1.277 nan 8.290 nan 0.000 0.538 258 G N -2.482 106.373 108.800 0.090 0.000 2.179 258 G HA2 0.004 3.964 3.960 -0.001 0.000 0.220 258 G HA3 0.004 3.964 3.960 -0.001 0.000 0.220 258 G C 0.513 175.432 174.900 0.031 0.000 0.990 258 G CA 0.405 45.544 45.100 0.065 0.000 0.646 258 G HN 1.628 nan 8.290 nan 0.000 0.517 259 V N 1.804 121.725 119.914 0.011 0.000 2.644 259 V HA 0.262 4.382 4.120 -0.001 0.000 0.305 259 V C 1.108 177.153 176.094 -0.082 0.000 1.053 259 V CA 0.632 62.863 62.300 -0.116 0.000 1.186 259 V CB 1.009 32.670 31.823 -0.269 0.000 0.895 259 V HN 0.358 nan 8.190 nan 0.000 0.490 260 L N 6.296 127.401 121.223 -0.196 0.000 2.295 260 L HA 0.605 4.944 4.340 -0.001 0.000 0.285 260 L C -0.001 176.700 176.870 -0.281 0.000 1.035 260 L CA -0.311 54.416 54.840 -0.188 0.000 0.806 260 L CB 1.304 43.122 42.059 -0.402 0.000 1.214 260 L HN 0.620 nan 8.230 nan 0.000 0.426 261 K N 3.048 123.437 120.400 -0.017 0.000 2.512 261 K HA 0.513 4.833 4.320 -0.001 0.000 0.263 261 K C -2.679 174.141 176.600 0.366 0.000 0.966 261 K CA -1.880 54.427 56.287 0.035 0.000 0.851 261 K CB 1.921 34.404 32.500 -0.029 0.000 1.395 261 K HN 0.154 nan 8.250 nan 0.000 0.440 262 P HA -0.071 nan 4.420 nan 0.000 0.263 262 P C -1.329 176.178 177.300 0.345 0.000 1.175 262 P CA 0.225 63.578 63.100 0.421 0.000 0.761 262 P CB 0.509 32.367 31.700 0.264 0.000 0.794 263 A N 3.237 126.256 122.820 0.331 0.000 2.312 263 A HA 0.493 4.813 4.320 -0.001 0.000 0.328 263 A C -0.527 177.169 177.584 0.186 0.000 1.158 263 A CA -0.565 51.658 52.037 0.310 0.000 0.821 263 A CB 0.802 20.068 19.000 0.444 0.000 1.170 263 A HN 0.338 nan 8.150 nan 0.000 0.490 264 V N 3.402 123.409 119.914 0.155 0.000 2.288 264 V HA 0.299 4.419 4.120 -0.001 0.000 0.266 264 V C -0.429 175.698 176.094 0.056 0.000 1.048 264 V CA 0.161 62.522 62.300 0.103 0.000 0.842 264 V CB -0.262 31.620 31.823 0.098 0.000 1.064 264 V HN 0.639 nan 8.190 nan 0.000 0.472 265 L N 3.532 124.787 121.223 0.054 0.000 2.343 265 L HA 0.460 4.799 4.340 -0.001 0.000 0.278 265 L C 1.242 178.242 176.870 0.216 0.000 0.996 265 L CA -0.312 54.559 54.840 0.051 0.000 0.831 265 L CB 2.319 44.297 42.059 -0.135 0.000 1.232 265 L HN 0.524 nan 8.230 nan 0.000 0.413 266 E N 3.269 123.542 120.200 0.121 0.000 2.031 266 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 266 E C 0.201 176.818 176.600 0.028 0.000 0.994 266 E CA 1.021 57.463 56.400 0.071 0.000 0.800 266 E CB 0.313 30.018 29.700 0.009 0.000 0.752 266 E HN 0.556 nan 8.360 nan 0.000 0.447 267 R N -0.129 120.337 120.500 -0.056 0.000 0.920 267 R HA -0.189 4.150 4.340 -0.001 0.000 0.433 267 R C -1.486 174.571 176.300 -0.405 0.000 1.361 267 R CA 0.702 56.479 56.100 -0.539 0.000 1.010 267 R CB -1.103 28.605 30.300 -0.987 0.000 3.119 267 R HN 0.169 nan 8.270 nan 0.000 0.520 268 Q N 3.262 122.785 119.800 -0.463 0.000 2.563 268 Q HA 0.369 4.708 4.340 -0.001 0.000 0.232 268 Q C -0.685 175.180 176.000 -0.226 0.000 1.106 268 Q CA -0.793 54.850 55.803 -0.266 0.000 0.913 268 Q CB 0.826 29.440 28.738 -0.205 0.000 1.175 268 Q HN 0.438 nan 8.270 nan 0.000 0.540 269 R N 2.449 122.840 120.500 -0.182 0.000 2.630 269 R HA -0.013 4.326 4.340 -0.001 0.000 0.286 269 R C -0.501 175.739 176.300 -0.099 0.000 1.391 269 R CA 0.185 56.205 56.100 -0.133 0.000 1.027 269 R CB -0.221 30.018 30.300 -0.103 0.000 1.099 269 R HN 0.275 nan 8.270 nan 0.000 0.525 270 K N 2.579 122.922 120.400 -0.095 0.000 2.253 270 K HA -0.069 4.250 4.320 -0.001 0.000 0.273 270 K C 0.097 176.665 176.600 -0.053 0.000 1.118 270 K CA 0.572 56.817 56.287 -0.070 0.000 1.100 270 K CB -0.144 32.319 32.500 -0.062 0.000 0.932 270 K HN 0.716 nan 8.250 nan 0.000 0.433 271 S N 0.000 115.671 115.700 -0.048 0.000 2.498 271 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 271 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 271 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517