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 1g8y_1_A 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 PA 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 0.000 177.456 177.584 -0.214 0.000 1.274 2 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 2 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 3 T N -0.734 113.607 114.554 -0.354 0.000 2.930 3 T HA 0.927 5.277 4.350 0.000 0.000 0.290 3 T C -0.726 173.614 174.700 -0.600 0.000 1.052 3 T CA -0.653 61.245 62.100 -0.336 0.000 1.017 3 T CB 1.603 70.389 68.868 -0.136 0.000 1.137 3 T HN 0.817 nan 8.240 nan 0.000 0.511 4 H N 0.188 119.258 119.070 -0.001 0.000 2.930 4 H HA 0.413 4.969 4.556 0.000 0.000 0.371 4 H C -0.697 174.625 175.328 -0.010 0.000 1.169 4 H CA -0.987 55.056 56.048 -0.007 0.000 1.157 4 H CB 2.205 31.962 29.762 -0.009 0.000 1.789 4 H HN 0.798 nan 8.280 nan 0.000 0.547 5 K N 1.427 121.890 120.400 0.105 0.000 2.118 5 K HA 0.478 4.798 4.320 0.000 0.000 0.264 5 K C -2.531 174.094 176.600 0.042 0.000 1.000 5 K CA -1.702 54.615 56.287 0.050 0.000 0.929 5 K CB 0.111 32.626 32.500 0.025 0.000 1.021 5 K HN 0.150 nan 8.250 nan 0.000 0.463 6 P HA -0.007 nan 4.420 nan 0.000 0.266 6 P C -0.335 176.954 177.300 -0.018 0.000 1.193 6 P CA -0.098 63.002 63.100 0.000 0.000 0.770 6 P CB 0.333 32.031 31.700 -0.004 0.000 0.836 7 I N 2.619 123.165 120.570 -0.040 0.000 2.533 7 I HA -0.018 4.152 4.170 0.000 0.000 0.284 7 I C 1.015 177.089 176.117 -0.072 0.000 1.109 7 I CA 0.017 61.278 61.300 -0.065 0.000 1.412 7 I CB 0.036 37.979 38.000 -0.094 0.000 1.396 7 I HN 0.406 nan 8.210 nan 0.000 0.543 8 N N 7.948 126.606 118.700 -0.069 0.000 2.421 8 N HA 0.041 4.781 4.740 0.000 0.000 0.260 8 N C 0.920 176.362 175.510 -0.113 0.000 1.173 8 N CA -0.218 52.792 53.050 -0.065 0.000 0.960 8 N CB 0.702 39.163 38.487 -0.044 0.000 1.273 8 N HN 0.432 nan 8.380 nan 0.000 0.497 9 I N 2.728 123.215 120.570 -0.138 0.000 2.179 9 I HA -0.255 3.915 4.170 0.000 0.000 0.242 9 I C 1.988 177.953 176.117 -0.253 0.000 1.088 9 I CA 0.567 61.703 61.300 -0.273 0.000 1.357 9 I CB -0.661 37.203 38.000 -0.228 0.000 1.051 9 I HN 0.427 nan 8.210 nan 0.000 0.409 10 L N 1.108 122.306 121.223 -0.042 0.000 1.989 10 L HA -0.228 4.112 4.340 0.000 0.000 0.211 10 L C 2.651 179.568 176.870 0.078 0.000 1.071 10 L CA 1.945 56.840 54.840 0.091 0.000 0.749 10 L CB -0.931 41.173 42.059 0.074 0.000 0.890 10 L HN 0.316 nan 8.230 nan 0.000 0.431 11 E N -0.708 119.499 120.200 0.012 0.000 2.033 11 E HA -0.292 4.058 4.350 0.000 0.000 0.199 11 E C 2.050 178.654 176.600 0.006 0.000 1.011 11 E CA 1.539 57.944 56.400 0.010 0.000 0.815 11 E CB -0.254 29.437 29.700 -0.015 0.000 0.755 11 E HN 0.500 nan 8.360 nan 0.000 0.451 12 A N -0.022 122.758 122.820 -0.066 0.000 2.084 12 A HA -0.160 4.160 4.320 0.000 0.000 0.221 12 A C 1.979 179.570 177.584 0.012 0.000 1.161 12 A CA 1.233 53.218 52.037 -0.087 0.000 0.653 12 A CB -0.846 18.031 19.000 -0.204 0.000 0.802 12 A HN 0.481 nan 8.150 nan 0.000 0.457 13 F N -0.983 118.965 119.950 -0.004 0.000 2.270 13 F HA 0.059 4.586 4.527 0.000 0.000 0.295 13 F C 2.588 178.387 175.800 -0.001 0.000 1.087 13 F CA 0.204 58.203 58.000 -0.001 0.000 1.365 13 F CB 0.071 39.071 39.000 0.000 0.000 1.056 13 F HN 0.343 nan 8.300 nan 0.000 0.506 14 A N 0.726 123.664 122.820 0.196 0.000 1.991 14 A HA 0.396 4.716 4.320 0.000 0.000 0.217 14 A C 1.215 178.841 177.584 0.071 0.000 1.487 14 A CA 0.415 52.515 52.037 0.104 0.000 0.603 14 A CB -1.307 17.739 19.000 0.077 0.000 1.112 14 A HN 0.118 nan 8.150 nan 0.000 0.492 15 A N -0.151 122.698 122.820 0.049 0.000 2.603 15 A HA 0.422 4.742 4.320 0.000 0.000 0.235 15 A C 0.646 178.248 177.584 0.030 0.000 1.035 15 A CA 0.293 52.348 52.037 0.030 0.000 0.755 15 A CB -0.763 18.246 19.000 0.016 0.000 0.954 15 A HN 1.674 nan 8.150 nan 0.000 0.511 16 A N 4.351 127.184 122.820 0.023 0.000 2.409 16 A HA 0.572 4.892 4.320 0.000 0.000 0.262 16 A C -2.014 175.575 177.584 0.007 0.000 1.113 16 A CA -1.102 50.948 52.037 0.021 0.000 0.790 16 A CB -0.521 18.490 19.000 0.019 0.000 1.046 16 A HN 0.714 nan 8.150 nan 0.000 0.496 17 P HA 0.438 nan 4.420 nan 0.000 0.280 17 P C -2.488 174.799 177.300 -0.022 0.000 1.244 17 P CA -1.062 62.027 63.100 -0.019 0.000 0.784 17 P CB -0.115 31.567 31.700 -0.031 0.000 0.913 18 P HA 0.110 nan 4.420 nan 0.000 0.265 18 P C -2.199 175.076 177.300 -0.041 0.000 1.187 18 P CA -0.502 62.578 63.100 -0.032 0.000 0.766 18 P CB -0.949 30.726 31.700 -0.041 0.000 0.820 19 P HA 0.029 nan 4.420 nan 0.000 0.269 19 P C -0.324 176.928 177.300 -0.081 0.000 1.211 19 P CA 0.030 63.120 63.100 -0.017 0.000 0.781 19 P CB 0.352 32.066 31.700 0.023 0.000 0.877 20 L N 1.689 122.834 121.223 -0.130 0.000 2.453 20 L HA 0.080 4.420 4.340 0.000 0.000 0.272 20 L C 0.821 177.432 176.870 -0.432 0.000 1.182 20 L CA 0.031 54.655 54.840 -0.360 0.000 0.858 20 L CB 0.002 41.711 42.059 -0.583 0.000 1.120 20 L HN 0.388 nan 8.230 nan 0.000 0.474 21 D N 2.895 123.051 120.400 -0.406 0.000 2.380 21 D HA 0.156 4.796 4.640 0.000 0.000 0.230 21 D C -1.074 175.002 176.300 -0.374 0.000 1.154 21 D CA -0.077 53.760 54.000 -0.271 0.000 0.859 21 D CB 0.246 40.946 40.800 -0.167 0.000 1.045 21 D HN 0.108 nan 8.370 nan 0.000 0.495 22 Y N 2.966 123.234 120.300 -0.054 0.000 2.341 22 Y HA 0.186 4.736 4.550 0.000 0.000 0.340 22 Y C 1.276 177.113 175.900 -0.106 0.000 0.997 22 Y CA -0.674 57.381 58.100 -0.076 0.000 1.149 22 Y CB 1.872 40.306 38.460 -0.043 0.000 1.171 22 Y HN 0.238 nan 8.280 nan 0.000 0.494 23 V N 5.044 124.937 119.914 -0.035 0.000 2.488 23 V HA 0.051 4.171 4.120 0.000 0.000 0.246 23 V C 0.243 176.257 176.094 -0.132 0.000 1.046 23 V CA 1.423 63.664 62.300 -0.099 0.000 1.053 23 V CB -0.079 31.650 31.823 -0.156 0.000 0.679 23 V HN 0.646 nan 8.190 nan 0.000 0.458 24 L N -0.689 120.408 121.223 -0.209 0.000 2.359 24 L HA 0.499 4.839 4.340 0.000 0.000 0.256 24 L C -2.603 174.162 176.870 -0.176 0.000 1.026 24 L CA -2.180 52.506 54.840 -0.258 0.000 0.828 24 L CB 2.144 43.879 42.059 -0.540 0.000 1.406 24 L HN -0.110 nan 8.230 nan 0.000 0.413 25 P HA 0.035 nan 4.420 nan 0.000 0.256 25 P C -0.452 176.887 177.300 0.064 0.000 1.173 25 P CA 0.816 63.858 63.100 -0.097 0.000 0.768 25 P CB 0.036 31.518 31.700 -0.363 0.000 0.758 26 N N -0.216 118.453 118.700 -0.051 0.000 2.936 26 N HA -0.220 4.520 4.740 0.000 0.000 0.236 26 N C -0.060 175.681 175.510 0.385 0.000 0.930 26 N CA 0.743 53.893 53.050 0.165 0.000 0.966 26 N CB -1.314 37.354 38.487 0.301 0.000 1.090 26 N HN 0.433 nan 8.380 nan 0.000 0.592 27 M N 1.622 121.255 119.600 0.054 0.000 2.149 27 M HA 0.347 4.827 4.480 0.000 0.000 0.342 27 M C -0.622 175.681 176.300 0.005 0.000 1.068 27 M CA -0.753 54.386 55.300 -0.268 0.000 0.991 27 M CB 0.980 32.837 32.600 -1.238 0.000 1.596 27 M HN -0.142 nan 8.290 nan 0.000 0.439 28 V N 4.908 124.836 119.914 0.023 0.000 2.572 28 V HA 0.242 4.362 4.120 0.000 0.000 0.291 28 V C 0.735 176.740 176.094 -0.149 0.000 1.039 28 V CA -0.523 61.683 62.300 -0.155 0.000 1.055 28 V CB 0.625 32.357 31.823 -0.152 0.000 0.969 28 V HN 0.962 nan 8.190 nan 0.000 0.482 29 A N 4.158 126.872 122.820 -0.177 0.000 2.540 29 A HA 0.493 4.813 4.320 0.000 0.000 0.239 29 A C 1.472 178.997 177.584 -0.098 0.000 1.061 29 A CA 0.594 52.553 52.037 -0.130 0.000 0.758 29 A CB -0.384 18.544 19.000 -0.120 0.000 0.991 29 A HN 2.224 nan 8.150 nan 0.000 0.502 30 G N 1.107 109.865 108.800 -0.070 0.000 2.141 30 G HA2 -0.067 3.893 3.960 0.000 0.000 0.231 30 G HA3 -0.067 3.893 3.960 0.000 0.000 0.231 30 G C 0.410 175.303 174.900 -0.012 0.000 0.984 30 G CA 1.016 46.094 45.100 -0.036 0.000 0.660 30 G HN 2.238 nan 8.290 nan 0.000 0.525 31 T N -3.012 111.530 114.554 -0.019 0.000 2.807 31 T HA 0.790 5.140 4.350 0.000 0.000 0.277 31 T C -0.310 174.405 174.700 0.025 0.000 1.006 31 T CA -0.329 61.783 62.100 0.019 0.000 1.006 31 T CB 2.686 71.577 68.868 0.039 0.000 1.274 31 T HN 0.857 nan 8.240 nan 0.000 0.569 32 V N 0.489 120.446 119.914 0.072 0.000 2.513 32 V HA 0.800 4.920 4.120 0.000 0.000 0.299 32 V C 0.726 176.887 176.094 0.111 0.000 1.035 32 V CA -0.236 62.126 62.300 0.103 0.000 0.889 32 V CB 1.111 33.040 31.823 0.176 0.000 0.988 32 V HN 1.318 nan 8.190 nan 0.000 0.440 33 G N 2.215 111.048 108.800 0.056 0.000 2.730 33 G HA2 0.856 4.816 3.960 0.000 0.000 0.289 33 G HA3 0.856 4.816 3.960 0.000 0.000 0.289 33 G C -1.276 173.480 174.900 -0.240 0.000 1.341 33 G CA -0.334 44.847 45.100 0.135 0.000 0.932 33 G HN 1.098 nan 8.290 nan 0.000 0.481 34 A N -0.568 122.145 122.820 -0.178 0.000 2.435 34 A HA 0.732 5.052 4.320 0.000 0.000 0.304 34 A C -1.642 175.835 177.584 -0.179 0.000 1.064 34 A CA -0.597 51.090 52.037 -0.583 0.000 0.727 34 A CB 2.008 20.578 19.000 -0.717 0.000 1.284 34 A HN 1.448 nan 8.150 nan 0.000 0.415 35 L N 2.961 124.117 121.223 -0.112 0.000 2.342 35 L HA 0.686 5.026 4.340 0.000 0.000 0.276 35 L C -1.158 175.747 176.870 0.058 0.000 0.997 35 L CA -0.348 54.509 54.840 0.029 0.000 0.838 35 L CB 1.208 43.329 42.059 0.104 0.000 1.224 35 L HN 0.429 nan 8.230 nan 0.000 0.416 36 V N 3.947 123.906 119.914 0.076 0.000 2.630 36 V HA 0.948 5.068 4.120 0.000 0.000 0.305 36 V C 0.043 176.244 176.094 0.179 0.000 1.046 36 V CA -0.057 62.330 62.300 0.144 0.000 0.934 36 V CB 1.613 33.496 31.823 0.099 0.000 1.003 36 V HN 0.964 nan 8.190 nan 0.000 0.451 37 S N 3.921 119.742 115.700 0.201 0.000 2.622 37 S HA 0.488 4.958 4.470 0.000 0.000 0.275 37 S C -2.957 171.770 174.600 0.211 0.000 1.112 37 S CA -0.647 57.669 58.200 0.193 0.000 0.837 37 S CB 1.680 64.987 63.200 0.179 0.000 1.082 37 S HN 0.345 nan 8.310 nan 0.000 0.456 38 P HA 0.257 nan 4.420 nan 0.000 0.219 38 P C 1.108 178.496 177.300 0.148 0.000 1.231 38 P CA 1.676 64.859 63.100 0.139 0.000 0.673 38 P CB -0.132 31.625 31.700 0.094 0.000 0.768 39 G N -2.171 106.670 108.800 0.069 0.000 2.868 39 G HA2 0.147 4.107 3.960 0.000 0.000 0.201 39 G HA3 0.147 4.107 3.960 0.000 0.000 0.201 39 G C 1.186 176.114 174.900 0.046 0.000 1.130 39 G CA 0.553 45.661 45.100 0.013 0.000 0.777 39 G HN 0.484 nan 8.290 nan 0.000 0.680 40 G N 0.899 109.717 108.800 0.031 0.000 3.379 40 G HA2 0.411 4.371 3.960 0.000 0.000 0.253 40 G HA3 0.411 4.371 3.960 0.000 0.000 0.253 40 G C 1.161 176.089 174.900 0.047 0.000 1.262 40 G CA 1.021 46.139 45.100 0.029 0.000 0.959 40 G HN 0.620 nan 8.290 nan 0.000 0.524 41 A N -0.342 122.523 122.820 0.075 0.000 2.132 41 A HA 0.493 4.813 4.320 0.000 0.000 0.213 41 A C 1.863 179.491 177.584 0.074 0.000 1.154 41 A CA 1.034 53.123 52.037 0.086 0.000 0.753 41 A CB -0.174 18.894 19.000 0.112 0.000 0.826 41 A HN 1.533 nan 8.150 nan 0.000 0.469 42 G N 0.702 109.543 108.800 0.068 0.000 2.291 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.271 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.271 42 G C 0.613 175.534 174.900 0.034 0.000 1.099 42 G CA 0.578 45.707 45.100 0.048 0.000 0.919 42 G HN 0.816 nan 8.290 nan 0.000 0.496 43 K N -0.897 119.541 120.400 0.064 0.000 2.217 43 K HA 0.085 4.405 4.320 0.000 0.000 0.202 43 K C 2.237 178.850 176.600 0.022 0.000 1.051 43 K CA 1.402 57.714 56.287 0.042 0.000 0.952 43 K CB -0.152 32.396 32.500 0.080 0.000 0.736 43 K HN 0.216 nan 8.250 nan 0.000 0.453 44 S N 1.261 116.998 115.700 0.062 0.000 2.370 44 S HA -0.158 4.312 4.470 0.000 0.000 0.226 44 S C 1.834 176.430 174.600 -0.007 0.000 1.033 44 S CA 1.738 59.992 58.200 0.089 0.000 1.011 44 S CB -0.242 63.041 63.200 0.138 0.000 0.852 44 S HN 0.340 nan 8.310 nan 0.000 0.457 45 M N 1.432 121.012 119.600 -0.032 0.000 2.132 45 M HA 0.052 4.532 4.480 0.000 0.000 0.263 45 M C 1.838 178.029 176.300 -0.181 0.000 1.065 45 M CA 1.231 56.475 55.300 -0.094 0.000 1.122 45 M CB -0.698 31.858 32.600 -0.073 0.000 1.365 45 M HN 0.293 nan 8.290 nan 0.000 0.411 46 L N 0.518 121.629 121.223 -0.185 0.000 2.012 46 L HA -0.050 4.290 4.340 0.000 0.000 0.210 46 L C 2.305 179.005 176.870 -0.283 0.000 1.073 46 L CA 2.316 56.983 54.840 -0.287 0.000 0.748 46 L CB -1.242 40.644 42.059 -0.288 0.000 0.891 46 L HN 0.347 nan 8.230 nan 0.000 0.431 47 A N -0.656 122.035 122.820 -0.216 0.000 1.902 47 A HA -0.204 4.116 4.320 0.000 0.000 0.217 47 A C 2.233 179.575 177.584 -0.404 0.000 1.181 47 A CA 1.902 53.793 52.037 -0.243 0.000 0.623 47 A CB -1.046 17.870 19.000 -0.140 0.000 0.818 47 A HN 0.502 nan 8.150 nan 0.000 0.443 48 L N -0.146 120.799 121.223 -0.464 0.000 2.083 48 L HA -0.181 4.159 4.340 0.000 0.000 0.209 48 L C 2.377 179.053 176.870 -0.324 0.000 1.083 48 L CA 2.223 56.758 54.840 -0.508 0.000 0.752 48 L CB -0.724 41.126 42.059 -0.348 0.000 0.899 48 L HN 0.513 nan 8.230 nan 0.000 0.433 49 Q N -1.304 118.325 119.800 -0.286 0.000 2.083 49 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 49 Q C 2.085 177.945 176.000 -0.234 0.000 0.969 49 Q CA 1.038 56.688 55.803 -0.256 0.000 0.838 49 Q CB -0.168 28.391 28.738 -0.299 0.000 0.900 49 Q HN 0.353 nan 8.270 nan 0.000 0.436 50 L N 0.512 121.584 121.223 -0.253 0.000 2.083 50 L HA -0.139 4.201 4.340 0.000 0.000 0.209 50 L C 2.318 179.086 176.870 -0.170 0.000 1.083 50 L CA 1.847 56.565 54.840 -0.202 0.000 0.752 50 L CB -1.572 40.368 42.059 -0.198 0.000 0.899 50 L HN 0.174 nan 8.230 nan 0.000 0.433 51 A N -0.623 122.076 122.820 -0.202 0.000 1.902 51 A HA -0.112 4.208 4.320 0.000 0.000 0.217 51 A C 2.498 180.004 177.584 -0.130 0.000 1.181 51 A CA 1.711 53.647 52.037 -0.169 0.000 0.623 51 A CB -0.644 18.212 19.000 -0.240 0.000 0.818 51 A HN 0.387 nan 8.150 nan 0.000 0.443 52 A N -0.852 121.882 122.820 -0.144 0.000 1.898 52 A HA -0.193 4.127 4.320 0.000 0.000 0.216 52 A C 2.204 179.737 177.584 -0.085 0.000 1.181 52 A CA 1.739 53.714 52.037 -0.103 0.000 0.620 52 A CB -0.563 18.372 19.000 -0.108 0.000 0.819 52 A HN 0.664 nan 8.150 nan 0.000 0.442 53 Q N -0.246 119.495 119.800 -0.098 0.000 2.050 53 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 53 Q C 1.937 177.901 176.000 -0.060 0.000 0.980 53 Q CA 1.836 57.593 55.803 -0.076 0.000 0.840 53 Q CB -0.246 28.441 28.738 -0.085 0.000 0.898 53 Q HN 0.704 nan 8.270 nan 0.000 0.424 54 I N 0.677 121.205 120.570 -0.070 0.000 2.493 54 I HA -0.205 3.965 4.170 0.000 0.000 0.254 54 I C 2.269 178.359 176.117 -0.045 0.000 1.160 54 I CA 0.752 62.018 61.300 -0.057 0.000 1.445 54 I CB -0.369 37.590 38.000 -0.069 0.000 1.086 54 I HN 0.244 nan 8.210 nan 0.000 0.433 55 A N 0.343 123.136 122.820 -0.046 0.000 2.066 55 A HA 0.132 4.452 4.320 0.000 0.000 0.218 55 A C 1.890 179.458 177.584 -0.027 0.000 1.157 55 A CA 1.457 53.474 52.037 -0.032 0.000 0.670 55 A CB -0.390 18.592 19.000 -0.030 0.000 0.804 55 A HN 0.551 nan 8.150 nan 0.000 0.453 56 G N -3.016 105.766 108.800 -0.030 0.000 2.507 56 G HA2 0.201 4.161 3.960 0.000 0.000 0.205 56 G HA3 0.201 4.161 3.960 0.000 0.000 0.205 56 G C 0.530 175.415 174.900 -0.025 0.000 0.996 56 G CA 0.077 45.163 45.100 -0.023 0.000 0.776 56 G HN 1.082 nan 8.290 nan 0.000 0.532 57 G N 0.041 108.820 108.800 -0.035 0.000 2.557 57 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 57 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 57 G C -2.177 172.702 174.900 -0.035 0.000 1.237 57 G CA -1.083 43.994 45.100 -0.037 0.000 0.978 57 G HN 0.131 nan 8.290 nan 0.000 0.498 58 P HA 0.129 nan 4.420 nan 0.000 0.272 58 P C -0.414 176.866 177.300 -0.034 0.000 1.240 58 P CA -0.257 62.828 63.100 -0.026 0.000 0.791 58 P CB 0.732 32.418 31.700 -0.023 0.000 0.978 59 D N 1.114 121.504 120.400 -0.017 0.000 3.134 59 D HA 0.068 4.708 4.640 0.000 0.000 0.248 59 D C 1.267 177.560 176.300 -0.012 0.000 1.273 59 D CA 0.065 54.058 54.000 -0.011 0.000 0.904 59 D CB -0.797 40.016 40.800 0.021 0.000 1.089 59 D HN 0.212 nan 8.370 nan 0.000 0.478 60 L N -0.132 121.061 121.223 -0.051 0.000 2.151 60 L HA -0.233 4.107 4.340 0.000 0.000 0.215 60 L C 2.041 178.880 176.870 -0.051 0.000 1.084 60 L CA 1.023 55.824 54.840 -0.065 0.000 0.764 60 L CB -0.308 41.669 42.059 -0.136 0.000 0.891 60 L HN 0.345 nan 8.230 nan 0.000 0.435 61 L N -0.901 120.273 121.223 -0.082 0.000 2.478 61 L HA -0.043 4.297 4.340 0.000 0.000 0.223 61 L C 0.831 177.867 176.870 0.276 0.000 1.140 61 L CA 0.258 55.084 54.840 -0.024 0.000 0.842 61 L CB -0.329 41.577 42.059 -0.255 0.000 0.953 61 L HN 0.261 nan 8.230 nan 0.000 0.452 62 E N -0.363 119.932 120.200 0.159 0.000 2.586 62 E HA -0.201 4.149 4.350 0.000 0.000 0.259 62 E C 0.325 177.060 176.600 0.225 0.000 1.107 62 E CA 0.417 56.918 56.400 0.168 0.000 0.754 62 E CB -1.651 28.144 29.700 0.157 0.000 1.335 62 E HN 0.484 nan 8.360 nan 0.000 0.411 63 V N -2.691 117.388 119.914 0.275 0.000 3.751 63 V HA 0.611 4.731 4.120 0.000 0.000 0.274 63 V C 1.393 177.647 176.094 0.267 0.000 0.960 63 V CA 0.041 62.583 62.300 0.403 0.000 0.960 63 V CB 0.482 32.555 31.823 0.417 0.000 1.244 63 V HN 0.134 nan 8.190 nan 0.000 0.417 64 G N -0.633 108.343 108.800 0.294 0.000 2.716 64 G HA2 0.333 4.293 3.960 0.000 0.000 0.251 64 G HA3 0.333 4.293 3.960 0.000 0.000 0.251 64 G C -0.411 174.550 174.900 0.102 0.000 1.224 64 G CA -0.178 45.024 45.100 0.170 0.000 0.891 64 G HN 0.929 nan 8.290 nan 0.000 0.561 65 E N -1.046 119.196 120.200 0.071 0.000 2.289 65 E HA 0.446 4.796 4.350 0.000 0.000 0.278 65 E C -0.147 176.476 176.600 0.038 0.000 1.032 65 E CA -0.098 56.329 56.400 0.045 0.000 0.854 65 E CB 0.793 30.515 29.700 0.038 0.000 1.046 65 E HN 0.294 nan 8.360 nan 0.000 0.409 66 L N 5.292 126.528 121.223 0.021 0.000 2.342 66 L HA 0.555 4.895 4.340 0.000 0.000 0.271 66 L C -1.989 174.883 176.870 0.005 0.000 1.008 66 L CA -2.387 52.461 54.840 0.013 0.000 0.818 66 L CB 1.626 43.681 42.059 -0.006 0.000 1.296 66 L HN 0.467 nan 8.230 nan 0.000 0.427 67 P HA 0.076 nan 4.420 nan 0.000 0.267 67 P C -0.458 176.833 177.300 -0.015 0.000 1.200 67 P CA -0.174 62.926 63.100 -0.001 0.000 0.772 67 P CB 0.545 32.245 31.700 0.000 0.000 0.855 68 T N -0.748 113.797 114.554 -0.015 0.000 2.944 68 T HA 0.801 5.151 4.350 0.000 0.000 0.284 68 T C 0.073 174.760 174.700 -0.022 0.000 1.010 68 T CA -0.483 61.605 62.100 -0.020 0.000 1.025 68 T CB 1.538 70.396 68.868 -0.017 0.000 1.079 68 T HN 0.605 nan 8.240 nan 0.000 0.516 69 G N 0.826 109.611 108.800 -0.024 0.000 2.387 69 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 69 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 69 G C -3.509 171.378 174.900 -0.021 0.000 1.509 69 G CA -1.140 43.947 45.100 -0.022 0.000 0.806 69 G HN 0.663 nan 8.290 nan 0.000 0.546 70 P HA 0.362 nan 4.420 nan 0.000 0.265 70 P C -0.369 176.925 177.300 -0.010 0.000 1.193 70 P CA -0.088 63.007 63.100 -0.010 0.000 0.765 70 P CB 1.161 32.857 31.700 -0.007 0.000 0.823 71 V N 5.045 124.957 119.914 -0.003 0.000 2.735 71 V HA 0.497 4.617 4.120 0.000 0.000 0.310 71 V C -0.054 176.059 176.094 0.032 0.000 1.061 71 V CA -0.698 61.604 62.300 0.003 0.000 0.913 71 V CB 2.279 34.094 31.823 -0.013 0.000 1.005 71 V HN 0.451 nan 8.190 nan 0.000 0.428 72 I N 3.858 124.458 120.570 0.050 0.000 2.436 72 I HA 0.560 4.730 4.170 0.000 0.000 0.289 72 I C -1.860 174.345 176.117 0.147 0.000 1.010 72 I CA -0.725 60.625 61.300 0.083 0.000 1.098 72 I CB 1.549 39.584 38.000 0.058 0.000 1.266 72 I HN 0.754 nan 8.210 nan 0.000 0.434 73 Y N 7.973 128.282 120.300 0.015 0.000 2.335 73 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 73 Y C -1.501 174.431 175.900 0.053 0.000 0.977 73 Y CA -1.292 56.820 58.100 0.019 0.000 1.114 73 Y CB 1.349 39.815 38.460 0.010 0.000 1.182 73 Y HN 0.445 nan 8.280 nan 0.000 0.463 74 L N 9.794 130.889 121.223 -0.213 0.000 2.387 74 L HA 0.396 4.736 4.340 0.000 0.000 0.259 74 L C -2.511 174.181 176.870 -0.297 0.000 1.050 74 L CA -1.835 52.903 54.840 -0.170 0.000 0.922 74 L CB 1.070 43.210 42.059 0.136 0.000 1.280 74 L HN 0.496 nan 8.230 nan 0.000 0.449 75 P HA 0.180 nan 4.420 nan 0.000 0.287 75 P C 0.109 177.316 177.300 -0.156 0.000 1.307 75 P CA -0.240 62.621 63.100 -0.399 0.000 0.777 75 P CB 2.013 33.430 31.700 -0.472 0.000 0.883 76 A N 3.320 126.096 122.820 -0.072 0.000 2.390 76 A HA 0.155 4.475 4.320 0.000 0.000 0.232 76 A C 1.245 178.769 177.584 -0.098 0.000 1.233 76 A CA 0.212 52.166 52.037 -0.139 0.000 0.907 76 A CB -0.089 18.729 19.000 -0.304 0.000 0.967 76 A HN 0.488 nan 8.150 nan 0.000 0.512 77 E N 0.027 120.204 120.200 -0.039 0.000 2.601 77 E HA 0.088 4.438 4.350 0.000 0.000 0.219 77 E C -0.960 175.637 176.600 -0.005 0.000 0.964 77 E CA -0.178 56.216 56.400 -0.010 0.000 1.050 77 E CB 0.632 30.364 29.700 0.053 0.000 1.068 77 E HN 0.361 nan 8.360 nan 0.000 0.496 78 D N 1.565 121.955 120.400 -0.016 0.000 2.350 78 D HA 0.275 4.915 4.640 0.000 0.000 0.245 78 D C -2.537 173.740 176.300 -0.038 0.000 1.036 78 D CA -1.918 52.074 54.000 -0.012 0.000 0.848 78 D CB 1.839 42.646 40.800 0.011 0.000 1.307 78 D HN -0.171 nan 8.370 nan 0.000 0.469 79 P HA 0.189 nan 4.420 nan 0.000 0.271 79 P C -1.973 175.275 177.300 -0.087 0.000 1.218 79 P CA -1.141 61.931 63.100 -0.048 0.000 0.780 79 P CB 0.385 32.066 31.700 -0.031 0.000 0.901 80 P HA -0.231 nan 4.420 nan 0.000 0.217 80 P C 1.415 178.411 177.300 -0.507 0.000 1.151 80 P CA 2.055 64.987 63.100 -0.281 0.000 0.849 80 P CB -0.539 31.047 31.700 -0.191 0.000 0.787 81 T N -2.584 111.851 114.554 -0.200 0.000 2.788 81 T HA -0.139 4.211 4.350 0.000 0.000 0.268 81 T C 1.936 176.700 174.700 0.107 0.000 1.044 81 T CA 1.323 63.443 62.100 0.032 0.000 1.139 81 T CB -1.269 67.690 68.868 0.151 0.000 0.867 81 T HN 0.030 nan 8.240 nan 0.000 0.454 82 A N 1.707 124.542 122.820 0.025 0.000 1.969 82 A HA 0.096 4.416 4.320 0.000 0.000 0.218 82 A C 2.383 180.017 177.584 0.083 0.000 1.169 82 A CA 1.124 53.196 52.037 0.058 0.000 0.635 82 A CB -0.632 18.375 19.000 0.011 0.000 0.810 82 A HN 0.498 nan 8.150 nan 0.000 0.445 83 I N -0.339 120.223 120.570 -0.013 0.000 2.252 83 I HA -0.214 3.956 4.170 0.000 0.000 0.245 83 I C 2.196 178.370 176.117 0.095 0.000 1.102 83 I CA 1.647 62.960 61.300 0.022 0.000 1.385 83 I CB -1.948 36.028 38.000 -0.040 0.000 1.064 83 I HN 0.496 nan 8.210 nan 0.000 0.414 84 H N -0.365 118.771 119.070 0.109 0.000 2.319 84 H HA -0.195 4.361 4.556 0.000 0.000 0.297 84 H C 2.381 177.742 175.328 0.056 0.000 1.097 84 H CA 1.642 57.730 56.048 0.066 0.000 1.285 84 H CB -0.088 29.693 29.762 0.031 0.000 1.368 84 H HN 0.396 nan 8.280 nan 0.000 0.495 85 H N 0.555 119.737 119.070 0.186 0.000 2.321 85 H HA -0.045 4.511 4.556 0.000 0.000 0.300 85 H C 2.413 177.825 175.328 0.139 0.000 1.087 85 H CA 1.113 57.248 56.048 0.144 0.000 1.319 85 H CB 0.122 29.940 29.762 0.093 0.000 1.379 85 H HN 0.332 nan 8.280 nan 0.000 0.501 86 R N 0.367 120.996 120.500 0.214 0.000 2.105 86 R HA -0.106 4.234 4.340 0.000 0.000 0.239 86 R C 2.586 178.943 176.300 0.095 0.000 1.135 86 R CA 0.816 56.993 56.100 0.128 0.000 0.967 86 R CB -0.250 30.104 30.300 0.091 0.000 0.861 86 R HN 0.253 nan 8.270 nan 0.000 0.442 87 L N -0.991 120.300 121.223 0.114 0.000 2.093 87 L HA -0.179 4.161 4.340 0.000 0.000 0.208 87 L C 2.485 179.399 176.870 0.073 0.000 1.085 87 L CA 1.303 56.192 54.840 0.082 0.000 0.755 87 L CB -0.439 41.684 42.059 0.108 0.000 0.904 87 L HN 0.237 nan 8.230 nan 0.000 0.435 88 H N -0.146 118.938 119.070 0.022 0.000 2.353 88 H HA -0.139 4.417 4.556 0.000 0.000 0.300 88 H C 2.123 177.467 175.328 0.026 0.000 1.090 88 H CA 1.594 57.640 56.048 -0.002 0.000 1.327 88 H CB 0.118 29.844 29.762 -0.060 0.000 1.383 88 H HN 0.295 nan 8.280 nan 0.000 0.508 89 A N 0.449 123.322 122.820 0.088 0.000 1.877 89 A HA -0.122 4.198 4.320 0.000 0.000 0.216 89 A C 2.400 180.011 177.584 0.046 0.000 1.186 89 A CA 1.571 53.653 52.037 0.074 0.000 0.620 89 A CB -1.008 18.064 19.000 0.120 0.000 0.822 89 A HN 0.497 nan 8.150 nan 0.000 0.443 90 L N 0.203 121.423 121.223 -0.006 0.000 2.083 90 L HA -0.028 4.312 4.340 0.000 0.000 0.209 90 L C 2.306 179.175 176.870 -0.001 0.000 1.083 90 L CA 2.289 57.095 54.840 -0.056 0.000 0.752 90 L CB -0.865 41.142 42.059 -0.087 0.000 0.899 90 L HN 0.289 nan 8.230 nan 0.000 0.433 91 G N -0.989 107.783 108.800 -0.047 0.000 2.462 91 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 91 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 91 G C 1.523 176.374 174.900 -0.081 0.000 1.121 91 G CA 0.601 45.655 45.100 -0.077 0.000 0.758 91 G HN 0.634 nan 8.290 nan 0.000 0.559 92 A N -0.091 122.680 122.820 -0.082 0.000 2.168 92 A HA 0.094 4.414 4.320 0.000 0.000 0.215 92 A C 1.778 179.272 177.584 -0.149 0.000 1.152 92 A CA 1.204 53.166 52.037 -0.123 0.000 0.716 92 A CB -0.374 18.540 19.000 -0.143 0.000 0.794 92 A HN 0.456 nan 8.150 nan 0.000 0.465 93 H N -2.000 117.003 119.070 -0.112 0.000 2.586 93 H HA 0.425 4.981 4.556 0.000 0.000 0.273 93 H C -0.712 174.564 175.328 -0.087 0.000 0.997 93 H CA -0.141 55.844 56.048 -0.104 0.000 1.177 93 H CB 0.230 29.914 29.762 -0.130 0.000 1.471 93 H HN 0.273 nan 8.280 nan 0.000 0.538 94 L N 0.443 121.675 121.223 0.015 0.000 2.342 94 L HA 0.353 4.693 4.340 0.000 0.000 0.271 94 L C 0.559 177.412 176.870 -0.028 0.000 1.008 94 L CA -0.825 54.009 54.840 -0.011 0.000 0.818 94 L CB 1.791 43.839 42.059 -0.019 0.000 1.296 94 L HN 0.113 nan 8.230 nan 0.000 0.427 95 S N 0.799 116.485 115.700 -0.024 0.000 2.641 95 S HA 0.535 5.005 4.470 0.000 0.000 0.261 95 S C 1.227 175.812 174.600 -0.024 0.000 1.257 95 S CA 0.024 58.209 58.200 -0.025 0.000 0.983 95 S CB 0.792 63.981 63.200 -0.019 0.000 0.990 95 S HN 0.719 nan 8.310 nan 0.000 0.572 96 A N 0.670 123.478 122.820 -0.021 0.000 1.877 96 A HA -0.047 4.273 4.320 0.000 0.000 0.216 96 A C 2.014 179.589 177.584 -0.015 0.000 1.186 96 A CA 1.765 53.791 52.037 -0.018 0.000 0.620 96 A CB -1.414 17.577 19.000 -0.015 0.000 0.822 96 A HN 0.904 nan 8.150 nan 0.000 0.443 97 E N 0.421 120.613 120.200 -0.014 0.000 2.085 97 E HA -0.198 4.152 4.350 0.000 0.000 0.194 97 E C 1.903 178.495 176.600 -0.013 0.000 0.994 97 E CA 1.709 58.102 56.400 -0.012 0.000 0.801 97 E CB -0.283 29.411 29.700 -0.010 0.000 0.743 97 E HN 0.785 nan 8.360 nan 0.000 0.453 98 E N 0.414 120.605 120.200 -0.015 0.000 2.072 98 E HA -0.125 4.225 4.350 0.000 0.000 0.191 98 E C 2.188 178.776 176.600 -0.019 0.000 0.985 98 E CA 0.760 57.150 56.400 -0.018 0.000 0.801 98 E CB -0.114 29.575 29.700 -0.019 0.000 0.750 98 E HN 0.168 nan 8.360 nan 0.000 0.452 99 R N 0.665 121.153 120.500 -0.020 0.000 2.073 99 R HA -0.184 4.156 4.340 0.000 0.000 0.234 99 R C 2.462 178.755 176.300 -0.013 0.000 1.134 99 R CA 1.454 57.543 56.100 -0.019 0.000 0.952 99 R CB -0.253 30.035 30.300 -0.021 0.000 0.850 99 R HN 0.040 nan 8.270 nan 0.000 0.433 100 Q N 0.795 120.588 119.800 -0.011 0.000 2.096 100 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 100 Q C 1.931 177.927 176.000 -0.008 0.000 0.982 100 Q CA 2.146 57.944 55.803 -0.008 0.000 0.850 100 Q CB -0.321 28.412 28.738 -0.007 0.000 0.901 100 Q HN 0.361 nan 8.270 nan 0.000 0.422 101 A N -0.738 122.076 122.820 -0.011 0.000 1.877 101 A HA -0.133 4.187 4.320 0.000 0.000 0.216 101 A C 2.303 179.880 177.584 -0.013 0.000 1.186 101 A CA 1.653 53.684 52.037 -0.011 0.000 0.620 101 A CB -0.914 18.078 19.000 -0.014 0.000 0.822 101 A HN 0.263 nan 8.150 nan 0.000 0.443 102 V N -0.056 119.849 119.914 -0.016 0.000 2.255 102 V HA -0.288 3.832 4.120 0.000 0.000 0.247 102 V C 3.077 179.167 176.094 -0.006 0.000 1.051 102 V CA 2.103 64.392 62.300 -0.017 0.000 1.018 102 V CB -1.283 30.526 31.823 -0.023 0.000 0.641 102 V HN 0.623 nan 8.190 nan 0.000 0.445 103 A N -0.338 122.482 122.820 -0.001 0.000 1.978 103 A HA -0.264 4.056 4.320 0.000 0.000 0.220 103 A C 1.934 179.522 177.584 0.006 0.000 1.170 103 A CA 2.086 54.128 52.037 0.007 0.000 0.636 103 A CB -0.594 18.410 19.000 0.007 0.000 0.810 103 A HN 0.568 nan 8.150 nan 0.000 0.448 104 D N -0.835 119.566 120.400 0.001 0.000 2.183 104 D HA -0.008 4.632 4.640 0.000 0.000 0.203 104 D C 1.850 178.150 176.300 0.000 0.000 0.969 104 D CA 1.492 55.492 54.000 0.000 0.000 0.842 104 D CB -0.281 40.518 40.800 -0.003 0.000 0.957 104 D HN 0.461 nan 8.370 nan 0.000 0.484 105 G N -0.687 108.111 108.800 -0.002 0.000 3.062 105 G HA2 0.169 4.129 3.960 0.000 0.000 0.228 105 G HA3 0.169 4.129 3.960 0.000 0.000 0.228 105 G C 0.138 175.039 174.900 0.002 0.000 1.094 105 G CA -0.153 44.945 45.100 -0.003 0.000 0.782 105 G HN 0.110 nan 8.290 nan 0.000 0.541 106 L N 1.424 122.652 121.223 0.008 0.000 2.296 106 L HA 0.767 5.107 4.340 0.000 0.000 0.286 106 L C -1.106 175.789 176.870 0.041 0.000 1.023 106 L CA -1.344 53.508 54.840 0.021 0.000 0.812 106 L CB 1.797 43.864 42.059 0.012 0.000 1.223 106 L HN -0.043 nan 8.230 nan 0.000 0.421 107 L N 6.690 127.948 121.223 0.058 0.000 2.325 107 L HA 0.646 4.986 4.340 0.000 0.000 0.281 107 L C -1.263 175.669 176.870 0.103 0.000 1.004 107 L CA -0.112 54.768 54.840 0.067 0.000 0.823 107 L CB 1.309 43.400 42.059 0.052 0.000 1.236 107 L HN 0.555 nan 8.230 nan 0.000 0.415 108 I N 4.768 125.403 120.570 0.108 0.000 2.382 108 I HA 0.367 4.537 4.170 0.000 0.000 0.285 108 I C -0.721 175.435 176.117 0.066 0.000 1.007 108 I CA -0.590 60.788 61.300 0.130 0.000 1.142 108 I CB 1.652 39.761 38.000 0.182 0.000 1.289 108 I HN 0.606 nan 8.210 nan 0.000 0.453 109 Q N 9.394 129.215 119.800 0.034 0.000 2.431 109 Q HA 0.461 4.801 4.340 0.000 0.000 0.249 109 Q C -2.631 173.363 176.000 -0.010 0.000 1.025 109 Q CA -1.974 53.847 55.803 0.031 0.000 0.835 109 Q CB 1.383 30.158 28.738 0.061 0.000 1.207 109 Q HN 0.234 nan 8.270 nan 0.000 0.490 110 P HA 0.068 nan 4.420 nan 0.000 0.268 110 P C -0.520 176.759 177.300 -0.035 0.000 1.205 110 P CA 0.201 63.269 63.100 -0.054 0.000 0.771 110 P CB 0.648 32.320 31.700 -0.047 0.000 0.858 111 L N 2.363 123.541 121.223 -0.076 0.000 3.439 111 L HA 0.342 4.682 4.340 0.000 0.000 0.313 111 L C 0.615 177.395 176.870 -0.150 0.000 1.292 111 L CA -0.347 54.432 54.840 -0.102 0.000 1.020 111 L CB 0.256 42.211 42.059 -0.172 0.000 1.424 111 L HN 0.373 nan 8.230 nan 0.000 0.612 112 I N 1.319 121.823 120.570 -0.110 0.000 2.598 112 I HA 0.163 4.333 4.170 0.000 0.000 0.284 112 I C 1.420 177.482 176.117 -0.093 0.000 1.140 112 I CA 1.279 62.514 61.300 -0.108 0.000 1.420 112 I CB 0.653 38.608 38.000 -0.075 0.000 1.387 112 I HN 0.464 nan 8.210 nan 0.000 0.553 113 G N 4.039 112.773 108.800 -0.111 0.000 2.168 113 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 113 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 113 G C 0.802 175.657 174.900 -0.075 0.000 0.977 113 G CA 0.629 45.678 45.100 -0.085 0.000 0.659 113 G HN 0.649 nan 8.290 nan 0.000 0.533 114 S N 0.002 115.637 115.700 -0.108 0.000 2.501 114 S HA 0.299 4.769 4.470 0.000 0.000 0.220 114 S C 1.306 175.842 174.600 -0.108 0.000 0.997 114 S CA 0.501 58.675 58.200 -0.044 0.000 0.919 114 S CB -0.130 63.064 63.200 -0.009 0.000 0.778 114 S HN 1.147 nan 8.310 nan 0.000 0.523 115 L N 0.340 121.405 121.223 -0.264 0.000 3.601 115 L HA -0.114 4.226 4.340 0.000 0.000 0.469 115 L C -2.741 173.762 176.870 -0.612 0.000 1.294 115 L CA -0.651 53.991 54.840 -0.329 0.000 0.829 115 L CB -1.746 40.228 42.059 -0.141 0.000 1.628 115 L HN 0.168 nan 8.230 nan 0.000 0.868 116 P HA 0.164 nan 4.420 nan 0.000 0.271 116 P C -0.161 176.575 177.300 -0.939 0.000 1.216 116 P CA 0.102 62.083 63.100 -1.865 0.000 0.776 116 P CB 0.666 31.314 31.700 -1.753 0.000 0.881 117 N N 2.657 120.944 118.700 -0.688 0.000 2.581 117 N HA 0.140 4.880 4.740 0.000 0.000 0.279 117 N C 0.291 175.881 175.510 0.133 0.000 1.124 117 N CA -0.436 52.535 53.050 -0.130 0.000 0.833 117 N CB 0.398 38.873 38.487 -0.020 0.000 1.338 117 N HN 0.295 nan 8.380 nan 0.000 0.533 118 I N 2.428 123.112 120.570 0.190 0.000 2.700 118 I HA -0.145 4.025 4.170 0.000 0.000 0.261 118 I C 1.177 177.469 176.117 0.292 0.000 1.219 118 I CA 0.962 62.443 61.300 0.302 0.000 1.463 118 I CB 0.268 38.430 38.000 0.270 0.000 1.092 118 I HN 0.529 nan 8.210 nan 0.000 0.452 119 M N 0.410 120.126 119.600 0.193 0.000 2.506 119 M HA 0.155 4.636 4.480 0.000 0.000 0.260 119 M C 1.048 177.425 176.300 0.129 0.000 1.104 119 M CA 0.274 55.649 55.300 0.125 0.000 1.112 119 M CB -0.986 31.665 32.600 0.085 0.000 1.401 119 M HN 0.206 nan 8.290 nan 0.000 0.473 120 A N 1.034 123.970 122.820 0.194 0.000 2.327 120 A HA 0.414 4.734 4.320 0.000 0.000 0.283 120 A C -1.602 176.120 177.584 0.231 0.000 1.127 120 A CA -1.233 50.922 52.037 0.195 0.000 0.810 120 A CB 0.110 19.262 19.000 0.253 0.000 1.066 120 A HN 0.100 nan 8.150 nan 0.000 0.492 121 P HA -0.166 nan 4.420 nan 0.000 0.215 121 P C 0.771 178.172 177.300 0.168 0.000 1.157 121 P CA 1.588 64.776 63.100 0.147 0.000 0.868 121 P CB 0.205 31.949 31.700 0.073 0.000 0.788 122 E N -1.472 118.780 120.200 0.087 0.000 2.077 122 E HA -0.175 4.175 4.350 0.000 0.000 0.193 122 E C 1.939 178.501 176.600 -0.064 0.000 0.989 122 E CA 1.245 57.621 56.400 -0.039 0.000 0.800 122 E CB -1.083 28.522 29.700 -0.159 0.000 0.746 122 E HN 0.383 nan 8.360 nan 0.000 0.452 123 W N -0.242 121.116 121.300 0.097 0.000 2.418 123 W HA -0.016 4.644 4.660 0.000 0.000 0.292 123 W C 2.016 178.605 176.519 0.116 0.000 1.213 123 W CA 0.406 57.807 57.345 0.095 0.000 1.283 123 W CB -0.362 29.156 29.460 0.097 0.000 1.119 123 W HN 0.034 nan 8.180 nan 0.000 0.542 124 F N 1.569 121.678 119.950 0.265 0.000 2.069 124 F HA -0.300 4.227 4.527 0.000 0.000 0.298 124 F C 2.361 178.233 175.800 0.119 0.000 1.113 124 F CA 2.393 60.497 58.000 0.173 0.000 1.214 124 F CB -0.858 38.212 39.000 0.115 0.000 0.978 124 F HN -0.159 nan 8.300 nan 0.000 0.474 125 D N -0.181 120.330 120.400 0.185 0.000 2.104 125 D HA -0.177 4.463 4.640 0.000 0.000 0.194 125 D C 2.368 178.636 176.300 -0.054 0.000 0.994 125 D CA 1.588 55.618 54.000 0.051 0.000 0.830 125 D CB -0.631 40.222 40.800 0.089 0.000 0.959 125 D HN 0.439 nan 8.370 nan 0.000 0.452 126 G N 1.163 109.940 108.800 -0.038 0.000 2.433 126 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 126 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 126 G C 2.042 176.943 174.900 0.002 0.000 1.186 126 G CA 0.611 45.678 45.100 -0.054 0.000 0.779 126 G HN 0.325 nan 8.290 nan 0.000 0.543 127 L N 0.144 121.400 121.223 0.055 0.000 2.083 127 L HA -0.065 4.275 4.340 0.000 0.000 0.209 127 L C 2.865 179.670 176.870 -0.108 0.000 1.083 127 L CA 1.211 56.066 54.840 0.025 0.000 0.752 127 L CB -0.325 41.763 42.059 0.048 0.000 0.899 127 L HN 0.126 nan 8.230 nan 0.000 0.433 128 K N 0.852 121.105 120.400 -0.245 0.000 2.025 128 K HA -0.157 4.163 4.320 0.000 0.000 0.207 128 K C 2.259 178.787 176.600 -0.121 0.000 1.049 128 K CA 1.501 57.634 56.287 -0.257 0.000 0.933 128 K CB -0.023 32.248 32.500 -0.382 0.000 0.714 128 K HN 0.266 nan 8.250 nan 0.000 0.438 129 R N -0.142 120.305 120.500 -0.088 0.000 2.092 129 R HA -0.051 4.289 4.340 0.000 0.000 0.231 129 R C 2.285 178.565 176.300 -0.034 0.000 1.119 129 R CA 1.145 57.215 56.100 -0.050 0.000 0.970 129 R CB -0.273 30.003 30.300 -0.041 0.000 0.864 129 R HN 0.197 nan 8.270 nan 0.000 0.440 130 A N 0.834 123.639 122.820 -0.024 0.000 2.067 130 A HA 0.013 4.333 4.320 0.000 0.000 0.219 130 A C 2.151 179.730 177.584 -0.009 0.000 1.158 130 A CA 1.391 53.427 52.037 -0.001 0.000 0.661 130 A CB -0.253 18.766 19.000 0.031 0.000 0.801 130 A HN 0.373 nan 8.150 nan 0.000 0.452 131 A N -0.336 122.466 122.820 -0.029 0.000 2.072 131 A HA 0.134 4.454 4.320 0.000 0.000 0.216 131 A C 0.824 178.391 177.584 -0.028 0.000 1.156 131 A CA -0.056 51.962 52.037 -0.031 0.000 0.701 131 A CB -0.161 18.808 19.000 -0.051 0.000 0.816 131 A HN 0.574 nan 8.150 nan 0.000 0.458 132 E N -0.547 119.635 120.200 -0.029 0.000 2.465 132 E HA 0.308 4.658 4.350 0.000 0.000 0.260 132 E C 1.096 177.685 176.600 -0.018 0.000 0.980 132 E CA 0.545 56.931 56.400 -0.024 0.000 0.927 132 E CB 0.120 29.806 29.700 -0.023 0.000 0.934 132 E HN 0.587 nan 8.360 nan 0.000 0.459 133 G N 3.409 112.198 108.800 -0.018 0.000 2.166 133 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 133 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 133 G C 0.149 175.040 174.900 -0.015 0.000 0.986 133 G CA 0.282 45.372 45.100 -0.015 0.000 0.683 133 G HN 0.444 nan 8.290 nan 0.000 0.527 134 R N -1.045 119.445 120.500 -0.017 0.000 2.664 134 R HA 0.570 4.910 4.340 0.000 0.000 0.286 134 R C 1.209 177.495 176.300 -0.023 0.000 0.967 134 R CA -0.689 55.401 56.100 -0.016 0.000 0.933 134 R CB 1.233 31.526 30.300 -0.011 0.000 1.146 134 R HN 0.178 nan 8.270 nan 0.000 0.468 135 R N 0.819 121.303 120.500 -0.027 0.000 2.112 135 R HA 0.105 4.445 4.340 0.000 0.000 0.216 135 R C -0.144 176.129 176.300 -0.046 0.000 1.080 135 R CA 0.813 56.890 56.100 -0.038 0.000 0.996 135 R CB 0.359 30.635 30.300 -0.040 0.000 0.902 135 R HN 0.357 nan 8.270 nan 0.000 0.449 136 L N 0.360 121.560 121.223 -0.038 0.000 2.445 136 L HA 0.455 4.795 4.340 0.000 0.000 0.262 136 L C -1.568 175.291 176.870 -0.018 0.000 0.974 136 L CA -0.659 54.156 54.840 -0.043 0.000 0.822 136 L CB 2.111 44.133 42.059 -0.062 0.000 1.339 136 L HN 0.022 nan 8.230 nan 0.000 0.409 137 M N 5.181 124.772 119.600 -0.016 0.000 2.197 137 M HA 0.666 5.146 4.480 0.000 0.000 0.301 137 M C -1.902 174.404 176.300 0.010 0.000 0.987 137 M CA -0.590 54.712 55.300 0.003 0.000 0.921 137 M CB 1.675 34.266 32.600 -0.015 0.000 1.569 137 M HN 0.397 nan 8.290 nan 0.000 0.431 138 V N 6.491 126.445 119.914 0.066 0.000 2.370 138 V HA 0.447 4.567 4.120 0.000 0.000 0.283 138 V C -0.361 175.768 176.094 0.059 0.000 1.023 138 V CA -0.618 61.745 62.300 0.106 0.000 0.857 138 V CB 1.530 33.488 31.823 0.226 0.000 0.985 138 V HN 0.804 nan 8.190 nan 0.000 0.443 139 L N 4.503 125.698 121.223 -0.048 0.000 2.265 139 L HA 0.583 4.923 4.340 0.000 0.000 0.289 139 L C -0.615 176.246 176.870 -0.016 0.000 1.033 139 L CA -0.249 54.412 54.840 -0.298 0.000 0.814 139 L CB 1.437 43.101 42.059 -0.659 0.000 1.203 139 L HN 0.582 nan 8.230 nan 0.000 0.423 140 D N 2.891 123.355 120.400 0.106 0.000 2.420 140 D HA 0.284 4.924 4.640 0.000 0.000 0.255 140 D C -0.243 176.168 176.300 0.185 0.000 1.185 140 D CA -0.197 53.899 54.000 0.160 0.000 0.904 140 D CB 1.332 42.249 40.800 0.194 0.000 1.102 140 D HN 0.559 nan 8.370 nan 0.000 0.534 141 T N 0.113 114.762 114.554 0.158 0.000 2.938 141 T HA 0.263 4.613 4.350 0.000 0.000 0.285 141 T C 1.295 176.127 174.700 0.219 0.000 1.028 141 T CA -0.839 61.318 62.100 0.095 0.000 1.005 141 T CB 1.189 69.952 68.868 -0.176 0.000 1.157 141 T HN 0.123 nan 8.240 nan 0.000 0.550 142 L N 0.478 121.805 121.223 0.174 0.000 2.129 142 L HA 0.037 4.377 4.340 0.000 0.000 0.212 142 L C 2.617 179.598 176.870 0.185 0.000 1.087 142 L CA 1.802 56.733 54.840 0.152 0.000 0.757 142 L CB -0.963 41.050 42.059 -0.078 0.000 0.896 142 L HN 0.803 nan 8.230 nan 0.000 0.434 143 R N -0.180 120.351 120.500 0.051 0.000 2.159 143 R HA -0.094 4.246 4.340 0.000 0.000 0.237 143 R C 1.776 177.960 176.300 -0.194 0.000 1.131 143 R CA 1.250 57.287 56.100 -0.106 0.000 0.982 143 R CB -0.338 29.921 30.300 -0.068 0.000 0.868 143 R HN 0.271 nan 8.270 nan 0.000 0.453 144 R N -0.741 119.720 120.500 -0.065 0.000 2.334 144 R HA 0.090 4.430 4.340 0.000 0.000 0.220 144 R C 0.128 176.145 176.300 -0.470 0.000 0.917 144 R CA 0.264 56.215 56.100 -0.249 0.000 1.073 144 R CB 0.161 30.301 30.300 -0.267 0.000 1.056 144 R HN 0.236 nan 8.270 nan 0.000 0.506 145 F N -0.767 119.063 119.950 -0.201 0.000 2.688 145 F HA 0.149 4.676 4.527 0.000 0.000 0.310 145 F C 0.318 176.081 175.800 -0.061 0.000 1.098 145 F CA -0.517 57.383 58.000 -0.166 0.000 1.228 145 F CB 0.299 39.246 39.000 -0.089 0.000 1.042 145 F HN 0.082 nan 8.300 nan 0.000 0.557 146 H N -2.130 116.931 119.070 -0.015 0.000 3.037 146 H HA 0.458 5.014 4.556 0.000 0.000 0.336 146 H C -0.284 175.021 175.328 -0.038 0.000 1.323 146 H CA -1.234 54.803 56.048 -0.019 0.000 1.159 146 H CB 0.500 30.264 29.762 0.003 0.000 1.882 146 H HN 0.002 nan 8.280 nan 0.000 0.535 147 I N -1.624 118.951 120.570 0.008 0.000 3.927 147 I HA 0.392 4.562 4.170 0.000 0.000 0.332 147 I C -0.560 175.603 176.117 0.077 0.000 1.485 147 I CA -0.474 60.801 61.300 -0.042 0.000 1.131 147 I CB 0.251 38.235 38.000 -0.027 0.000 1.092 147 I HN 0.273 nan 8.210 nan 0.000 0.410 148 E N 2.100 122.482 120.200 0.303 0.000 2.342 148 E HA 0.209 4.559 4.350 0.000 0.000 0.257 148 E C -0.423 176.295 176.600 0.198 0.000 1.150 148 E CA -0.423 56.107 56.400 0.216 0.000 0.926 148 E CB 0.876 30.669 29.700 0.154 0.000 1.074 148 E HN 0.126 nan 8.360 nan 0.000 0.449 149 E N 1.151 121.418 120.200 0.111 0.000 2.166 149 E HA -0.010 4.340 4.350 0.000 0.000 0.279 149 E C 0.234 176.898 176.600 0.108 0.000 1.095 149 E CA 0.315 56.770 56.400 0.091 0.000 0.888 149 E CB 0.175 29.907 29.700 0.053 0.000 1.041 149 E HN 0.302 nan 8.360 nan 0.000 0.414 150 E N 3.030 123.318 120.200 0.147 0.000 2.463 150 E HA -0.144 4.206 4.350 0.000 0.000 0.201 150 E C 0.442 177.098 176.600 0.094 0.000 1.045 150 E CA 0.284 56.772 56.400 0.146 0.000 0.872 150 E CB 0.224 30.051 29.700 0.213 0.000 0.797 150 E HN 0.423 nan 8.360 nan 0.000 0.538 151 N N 0.272 119.015 118.700 0.071 0.000 2.356 151 N HA 0.028 4.768 4.740 0.000 0.000 0.178 151 N C 0.101 175.630 175.510 0.032 0.000 1.075 151 N CA 0.175 53.254 53.050 0.050 0.000 0.889 151 N CB 0.559 39.072 38.487 0.044 0.000 0.999 151 N HN -0.034 nan 8.380 nan 0.000 0.464 152 A N 1.193 124.030 122.820 0.029 0.000 2.343 152 A HA 0.292 4.612 4.320 0.000 0.000 0.305 152 A C 1.403 178.989 177.584 0.004 0.000 1.308 152 A CA -0.346 51.701 52.037 0.016 0.000 0.949 152 A CB 0.149 19.159 19.000 0.018 0.000 1.148 152 A HN 0.235 nan 8.150 nan 0.000 0.545 153 S N 2.958 118.660 115.700 0.003 0.000 2.387 153 S HA -0.153 4.317 4.470 0.000 0.000 0.230 153 S C 1.863 176.458 174.600 -0.009 0.000 1.035 153 S CA 1.730 59.928 58.200 -0.003 0.000 1.014 153 S CB -0.765 62.435 63.200 0.001 0.000 0.836 153 S HN 1.019 nan 8.310 nan 0.000 0.466 154 G N 2.801 111.598 108.800 -0.006 0.000 2.453 154 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 154 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 154 G C -0.607 174.283 174.900 -0.016 0.000 1.201 154 G CA 0.981 46.077 45.100 -0.008 0.000 0.784 154 G HN 0.542 nan 8.290 nan 0.000 0.545 155 P HA -0.039 nan 4.420 nan 0.000 0.216 155 P C 2.163 179.423 177.300 -0.067 0.000 1.153 155 P CA 1.041 64.125 63.100 -0.027 0.000 0.848 155 P CB 0.011 31.707 31.700 -0.007 0.000 0.787 156 M N -0.989 118.564 119.600 -0.078 0.000 2.213 156 M HA -0.043 4.437 4.480 0.000 0.000 0.263 156 M C 2.032 178.278 176.300 -0.090 0.000 1.062 156 M CA 1.383 56.606 55.300 -0.129 0.000 1.105 156 M CB -2.005 30.537 32.600 -0.096 0.000 1.385 156 M HN -0.117 nan 8.290 nan 0.000 0.417 157 A N -0.306 122.486 122.820 -0.047 0.000 1.969 157 A HA -0.186 4.134 4.320 0.000 0.000 0.218 157 A C 2.139 179.708 177.584 -0.026 0.000 1.169 157 A CA 1.392 53.414 52.037 -0.024 0.000 0.635 157 A CB -0.537 18.456 19.000 -0.011 0.000 0.810 157 A HN 0.602 nan 8.150 nan 0.000 0.445 158 Q N -0.689 119.090 119.800 -0.036 0.000 2.123 158 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 158 Q C 2.108 178.089 176.000 -0.032 0.000 0.966 158 Q CA 1.327 57.112 55.803 -0.030 0.000 0.845 158 Q CB -0.276 28.444 28.738 -0.030 0.000 0.907 158 Q HN 0.460 nan 8.270 nan 0.000 0.439 159 V N 1.195 121.064 119.914 -0.076 0.000 2.261 159 V HA -0.274 3.846 4.120 0.000 0.000 0.246 159 V C 2.131 178.185 176.094 -0.068 0.000 1.047 159 V CA 1.717 63.955 62.300 -0.104 0.000 1.015 159 V CB -0.414 31.227 31.823 -0.304 0.000 0.642 159 V HN 0.358 nan 8.190 nan 0.000 0.446 160 I N 0.511 121.032 120.570 -0.082 0.000 2.286 160 I HA -0.154 4.016 4.170 0.000 0.000 0.248 160 I C 2.567 178.710 176.117 0.044 0.000 1.115 160 I CA 1.574 62.863 61.300 -0.019 0.000 1.392 160 I CB -0.906 37.095 38.000 0.001 0.000 1.065 160 I HN 0.425 nan 8.210 nan 0.000 0.418 161 G N 0.746 109.566 108.800 0.034 0.000 2.422 161 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 161 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 161 G C 1.814 176.773 174.900 0.099 0.000 1.146 161 G CA 0.356 45.490 45.100 0.057 0.000 0.769 161 G HN 0.295 nan 8.290 nan 0.000 0.547 162 R N -0.517 120.054 120.500 0.118 0.000 2.092 162 R HA 0.089 4.429 4.340 0.000 0.000 0.231 162 R C 2.697 179.177 176.300 0.301 0.000 1.119 162 R CA 1.106 57.371 56.100 0.276 0.000 0.970 162 R CB -0.339 30.155 30.300 0.323 0.000 0.864 162 R HN 0.387 nan 8.270 nan 0.000 0.440 163 M N 0.317 120.017 119.600 0.167 0.000 2.117 163 M HA -0.156 4.324 4.480 0.000 0.000 0.262 163 M C 1.881 178.251 176.300 0.117 0.000 1.065 163 M CA 1.721 57.092 55.300 0.118 0.000 1.114 163 M CB -0.234 32.426 32.600 0.100 0.000 1.361 163 M HN 0.123 nan 8.290 nan 0.000 0.408 164 E N 0.464 120.738 120.200 0.123 0.000 2.110 164 E HA -0.169 4.181 4.350 0.000 0.000 0.193 164 E C 2.069 178.744 176.600 0.124 0.000 0.988 164 E CA 1.255 57.723 56.400 0.113 0.000 0.804 164 E CB -0.162 29.602 29.700 0.106 0.000 0.745 164 E HN 0.507 nan 8.360 nan 0.000 0.458 165 A N 1.046 123.961 122.820 0.158 0.000 1.877 165 A HA -0.172 4.148 4.320 0.000 0.000 0.216 165 A C 2.165 179.842 177.584 0.154 0.000 1.186 165 A CA 1.080 53.225 52.037 0.181 0.000 0.620 165 A CB -0.525 18.633 19.000 0.263 0.000 0.822 165 A HN 0.138 nan 8.150 nan 0.000 0.443 166 I N -0.324 120.323 120.570 0.128 0.000 2.179 166 I HA -0.272 3.898 4.170 0.000 0.000 0.242 166 I C 2.985 179.109 176.117 0.013 0.000 1.088 166 I CA 1.047 62.350 61.300 0.004 0.000 1.357 166 I CB -0.315 37.627 38.000 -0.097 0.000 1.051 166 I HN 0.365 nan 8.210 nan 0.000 0.409 167 A N 0.672 123.513 122.820 0.035 0.000 1.877 167 A HA -0.163 4.157 4.320 0.000 0.000 0.216 167 A C 2.525 180.131 177.584 0.037 0.000 1.186 167 A CA 1.896 53.949 52.037 0.027 0.000 0.620 167 A CB -0.871 18.151 19.000 0.036 0.000 0.822 167 A HN 0.430 nan 8.150 nan 0.000 0.443 168 A N -0.489 122.373 122.820 0.070 0.000 1.898 168 A HA -0.161 4.159 4.320 0.000 0.000 0.216 168 A C 1.872 179.489 177.584 0.055 0.000 1.181 168 A CA 2.089 54.187 52.037 0.101 0.000 0.620 168 A CB -0.584 18.531 19.000 0.190 0.000 0.819 168 A HN 0.476 nan 8.150 nan 0.000 0.442 169 D N -1.046 119.371 120.400 0.029 0.000 2.183 169 D HA -0.091 4.549 4.640 0.000 0.000 0.203 169 D C 2.057 178.352 176.300 -0.007 0.000 0.969 169 D CA 1.899 55.897 54.000 -0.003 0.000 0.842 169 D CB 0.066 40.874 40.800 0.013 0.000 0.957 169 D HN 0.519 nan 8.370 nan 0.000 0.484 170 T N -4.761 109.789 114.554 -0.006 0.000 2.990 170 T HA 0.341 4.691 4.350 0.000 0.000 0.250 170 T C 1.714 176.405 174.700 -0.015 0.000 1.041 170 T CA 0.737 62.828 62.100 -0.015 0.000 1.010 170 T CB 0.646 69.499 68.868 -0.025 0.000 1.003 170 T HN 0.124 nan 8.240 nan 0.000 0.499 171 G N 0.628 109.422 108.800 -0.009 0.000 2.205 171 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 171 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 171 G C 0.436 175.320 174.900 -0.026 0.000 0.980 171 G CA 0.008 45.098 45.100 -0.016 0.000 0.632 171 G HN 0.952 nan 8.290 nan 0.000 0.533 172 C N 2.672 121.957 119.300 -0.024 0.000 2.576 172 C HA 0.693 5.153 4.460 0.000 0.000 0.401 172 C C 1.295 176.266 174.990 -0.032 0.000 1.314 172 C CA 0.227 59.226 59.018 -0.030 0.000 1.855 172 C CB -0.346 27.377 27.740 -0.028 0.000 2.537 172 C HN 0.558 nan 8.230 nan 0.000 0.578 173 S N 5.488 121.159 115.700 -0.048 0.000 2.592 173 S HA 0.512 4.982 4.470 0.000 0.000 0.271 173 S C -0.287 174.287 174.600 -0.043 0.000 1.326 173 S CA -0.183 57.983 58.200 -0.057 0.000 1.024 173 S CB 0.506 63.643 63.200 -0.104 0.000 0.921 173 S HN 0.700 nan 8.310 nan 0.000 0.527 174 I N 2.272 122.828 120.570 -0.023 0.000 2.418 174 I HA 0.383 4.553 4.170 0.000 0.000 0.287 174 I C -1.058 175.066 176.117 0.011 0.000 1.008 174 I CA -0.671 60.632 61.300 0.004 0.000 1.104 174 I CB 1.807 39.832 38.000 0.042 0.000 1.264 174 I HN 0.231 nan 8.210 nan 0.000 0.438 175 V N 7.005 126.916 119.914 -0.004 0.000 2.444 175 V HA 0.426 4.546 4.120 0.000 0.000 0.294 175 V C -0.552 175.559 176.094 0.028 0.000 1.022 175 V CA -0.611 61.669 62.300 -0.033 0.000 0.850 175 V CB 1.479 33.274 31.823 -0.047 0.000 0.992 175 V HN 0.511 nan 8.190 nan 0.000 0.426 176 F N 4.786 124.761 119.950 0.043 0.000 2.480 176 F HA 0.822 5.349 4.527 0.000 0.000 0.329 176 F C -0.687 175.156 175.800 0.071 0.000 1.091 176 F CA -1.360 56.647 58.000 0.012 0.000 0.972 176 F CB 0.861 39.852 39.000 -0.015 0.000 1.150 176 F HN 0.210 nan 8.300 nan 0.000 0.467 177 L N 3.890 125.264 121.223 0.252 0.000 2.357 177 L HA 0.413 4.753 4.340 0.000 0.000 0.273 177 L C -0.421 176.604 176.870 0.259 0.000 1.080 177 L CA -0.624 54.315 54.840 0.164 0.000 0.803 177 L CB 1.094 43.197 42.059 0.073 0.000 1.174 177 L HN 0.744 nan 8.230 nan 0.000 0.443 178 H N 2.387 121.508 119.070 0.085 0.000 2.856 178 H HA 0.304 4.860 4.556 0.000 0.000 0.355 178 H C -1.156 174.193 175.328 0.034 0.000 1.079 178 H CA -0.643 55.463 56.048 0.097 0.000 1.240 178 H CB 1.494 31.414 29.762 0.263 0.000 1.701 178 H HN 0.535 nan 8.280 nan 0.000 0.527 179 H N 2.798 121.805 119.070 -0.105 0.000 2.668 179 H HA 0.480 5.036 4.556 0.000 0.000 0.303 179 H C -0.119 175.265 175.328 0.093 0.000 1.074 179 H CA 0.109 56.162 56.048 0.007 0.000 1.406 179 H CB 1.085 30.816 29.762 -0.052 0.000 1.442 179 H HN 0.648 nan 8.280 nan 0.000 0.482 202 L N 0.945 122.164 121.223 -0.006 0.000 2.072 202 L HA 0.091 4.431 4.340 0.000 0.000 0.205 202 L C 2.597 179.485 176.870 0.032 0.000 1.079 202 L CA 2.296 57.156 54.840 0.034 0.000 0.752 202 L CB -0.752 41.343 42.059 0.059 0.000 0.906 202 L HN 0.766 nan 8.230 nan 0.000 0.436 203 V N 0.117 120.015 119.914 -0.027 0.000 2.317 203 V HA -0.353 3.767 4.120 0.000 0.000 0.251 203 V C 2.078 178.159 176.094 -0.021 0.000 1.065 203 V CA 2.342 64.618 62.300 -0.040 0.000 1.049 203 V CB -0.294 31.491 31.823 -0.064 0.000 0.651 203 V HN 0.460 nan 8.190 nan 0.000 0.450 204 D N -0.113 120.280 120.400 -0.012 0.000 2.224 204 D HA -0.046 4.594 4.640 0.000 0.000 0.205 204 D C 1.293 177.597 176.300 0.008 0.000 0.965 204 D CA 1.194 55.190 54.000 -0.007 0.000 0.852 204 D CB -0.277 40.519 40.800 -0.006 0.000 0.947 204 D HN 0.594 nan 8.370 nan 0.000 0.494 205 N N -0.378 118.337 118.700 0.025 0.000 2.389 205 N HA 0.157 4.897 4.740 0.000 0.000 0.260 205 N C -0.906 174.648 175.510 0.073 0.000 1.191 205 N CA -0.078 52.996 53.050 0.041 0.000 0.885 205 N CB 1.029 39.537 38.487 0.035 0.000 1.162 205 N HN -0.041 nan 8.380 nan 0.000 0.512 206 I N 0.395 121.008 120.570 0.071 0.000 2.499 206 I HA 0.251 4.421 4.170 0.000 0.000 0.288 206 I C 0.981 177.138 176.117 0.067 0.000 1.048 206 I CA -0.440 60.920 61.300 0.100 0.000 1.062 206 I CB 1.954 40.023 38.000 0.115 0.000 1.238 206 I HN 0.094 nan 8.210 nan 0.000 0.426 207 R N 3.094 123.652 120.500 0.096 0.000 2.119 207 R HA -0.055 4.285 4.340 0.000 0.000 0.222 207 R C -0.179 176.196 176.300 0.125 0.000 1.088 207 R CA 1.088 57.239 56.100 0.086 0.000 0.984 207 R CB 0.277 30.639 30.300 0.103 0.000 0.884 207 R HN 0.548 nan 8.270 nan 0.000 0.447 208 W N 1.713 122.994 121.300 -0.030 0.000 2.529 208 W HA 0.285 4.945 4.660 0.000 0.000 0.321 208 W C -0.959 175.509 176.519 -0.085 0.000 1.047 208 W CA -0.502 56.815 57.345 -0.048 0.000 1.216 208 W CB 1.205 30.648 29.460 -0.028 0.000 1.357 208 W HN -0.161 nan 8.180 nan 0.000 0.489 209 Q N 4.358 123.717 119.800 -0.736 0.000 2.289 209 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 209 Q C -1.012 174.388 176.000 -1.000 0.000 1.038 209 Q CA -0.495 54.900 55.803 -0.681 0.000 0.812 209 Q CB 1.958 30.500 28.738 -0.327 0.000 1.300 209 Q HN 0.530 nan 8.270 nan 0.000 0.427 210 S N 2.003 117.184 115.700 -0.864 0.000 2.677 210 S HA 0.865 5.335 4.470 0.000 0.000 0.304 210 S C -1.098 173.380 174.600 -0.203 0.000 1.108 210 S CA -0.512 57.283 58.200 -0.676 0.000 0.944 210 S CB 1.328 64.142 63.200 -0.643 0.000 1.127 210 S HN 0.674 nan 8.310 nan 0.000 0.511 211 Y N -1.159 119.013 120.300 -0.213 0.000 2.655 211 Y HA 0.882 5.432 4.550 0.000 0.000 0.336 211 Y C -1.845 174.106 175.900 0.085 0.000 1.154 211 Y CA -1.565 56.502 58.100 -0.056 0.000 1.055 211 Y CB 1.016 39.410 38.460 -0.109 0.000 1.295 211 Y HN 0.811 nan 8.280 nan 0.000 0.465 212 L N 2.389 123.757 121.223 0.241 0.000 2.513 212 L HA 0.797 5.137 4.340 0.000 0.000 0.261 212 L C -1.411 175.593 176.870 0.223 0.000 0.945 212 L CA -0.190 54.763 54.840 0.188 0.000 0.848 212 L CB 2.429 44.596 42.059 0.180 0.000 1.334 212 L HN 1.051 nan 8.230 nan 0.000 0.407 213 S N 1.665 117.468 115.700 0.172 0.000 2.548 213 S HA 0.701 5.171 4.470 0.000 0.000 0.276 213 S C -0.745 173.930 174.600 0.125 0.000 1.129 213 S CA -0.720 57.567 58.200 0.145 0.000 0.931 213 S CB 1.557 64.840 63.200 0.140 0.000 1.068 213 S HN 0.572 nan 8.310 nan 0.000 0.480 214 S N 3.498 119.282 115.700 0.140 0.000 2.549 214 S HA 0.196 4.666 4.470 0.000 0.000 0.283 214 S C 0.492 175.230 174.600 0.231 0.000 1.320 214 S CA -0.509 57.797 58.200 0.175 0.000 1.058 214 S CB 0.133 63.410 63.200 0.127 0.000 0.882 214 S HN 0.851 nan 8.310 nan 0.000 0.498 215 M N 4.134 123.955 119.600 0.370 0.000 2.248 215 M HA 0.005 4.485 4.480 0.000 0.000 0.343 215 M C 0.540 177.007 176.300 0.277 0.000 1.243 215 M CA 0.075 55.655 55.300 0.465 0.000 1.025 215 M CB 0.185 33.098 32.600 0.521 0.000 1.759 215 M HN 0.774 nan 8.290 nan 0.000 0.452 216 T N 1.909 116.621 114.554 0.263 0.000 2.849 216 T HA 0.226 4.576 4.350 0.000 0.000 0.284 216 T C 0.947 175.727 174.700 0.133 0.000 1.004 216 T CA -0.543 61.659 62.100 0.171 0.000 1.021 216 T CB 1.210 70.173 68.868 0.157 0.000 1.013 216 T HN 0.769 nan 8.240 nan 0.000 0.527 217 S N 0.516 116.273 115.700 0.094 0.000 2.399 217 S HA -0.029 4.441 4.470 0.000 0.000 0.231 217 S C 2.339 176.976 174.600 0.063 0.000 1.022 217 S CA 0.916 59.158 58.200 0.069 0.000 0.983 217 S CB -0.877 62.355 63.200 0.052 0.000 0.803 217 S HN 0.848 nan 8.310 nan 0.000 0.480 218 A N 1.808 124.673 122.820 0.075 0.000 1.832 218 A HA -0.113 4.207 4.320 0.000 0.000 0.214 218 A C 1.890 179.525 177.584 0.085 0.000 1.200 218 A CA 1.413 53.489 52.037 0.066 0.000 0.610 218 A CB -0.789 18.254 19.000 0.072 0.000 0.842 218 A HN 0.501 nan 8.150 nan 0.000 0.444 219 E N -0.063 120.232 120.200 0.158 0.000 2.219 219 E HA -0.154 4.196 4.350 0.000 0.000 0.198 219 E C 2.128 178.825 176.600 0.162 0.000 0.998 219 E CA 0.820 57.374 56.400 0.256 0.000 0.818 219 E CB -0.315 29.629 29.700 0.407 0.000 0.741 219 E HN 0.623 nan 8.360 nan 0.000 0.477 220 A N 1.836 124.700 122.820 0.074 0.000 1.828 220 A HA -0.204 4.116 4.320 0.000 0.000 0.215 220 A C 1.528 179.103 177.584 -0.015 0.000 1.203 220 A CA 1.211 53.248 52.037 -0.000 0.000 0.614 220 A CB -0.420 18.596 19.000 0.027 0.000 0.844 220 A HN 0.173 nan 8.150 nan 0.000 0.445 221 E N -0.132 120.064 120.200 -0.006 0.000 2.379 221 E HA 0.074 4.424 4.350 0.000 0.000 0.209 221 E C 0.310 176.873 176.600 -0.061 0.000 1.284 221 E CA 0.383 56.765 56.400 -0.030 0.000 1.333 221 E CB -0.108 29.581 29.700 -0.017 0.000 1.307 221 E HN 0.779 nan 8.360 nan 0.000 0.441 222 E N -1.082 119.069 120.200 -0.082 0.000 2.703 222 E HA 0.060 4.410 4.350 0.000 0.000 0.214 222 E C 0.172 176.500 176.600 -0.452 0.000 0.944 222 E CA -0.090 56.184 56.400 -0.210 0.000 1.299 222 E CB 0.436 30.047 29.700 -0.149 0.000 1.189 222 E HN 0.315 nan 8.360 nan 0.000 0.597 223 W N -1.054 120.111 121.300 -0.225 0.000 2.977 223 W HA 0.362 5.022 4.660 0.000 0.000 0.236 223 W C 1.167 177.529 176.519 -0.263 0.000 1.053 223 W CA 0.513 57.678 57.345 -0.299 0.000 1.375 223 W CB 1.844 30.986 29.460 -0.529 0.000 0.814 223 W HN 0.171 nan 8.180 nan 0.000 0.713 224 G N 0.590 109.364 108.800 -0.043 0.000 2.321 224 G HA2 -0.007 3.953 3.960 0.000 0.000 0.174 224 G HA3 -0.007 3.953 3.960 0.000 0.000 0.174 224 G C -0.494 174.353 174.900 -0.089 0.000 1.008 224 G CA -0.243 44.818 45.100 -0.064 0.000 0.739 224 G HN 0.275 nan 8.290 nan 0.000 0.502 225 V N -0.587 119.252 119.914 -0.125 0.000 2.881 225 V HA 0.881 5.001 4.120 0.000 0.000 0.316 225 V C -0.354 175.714 176.094 -0.044 0.000 1.070 225 V CA -0.766 61.460 62.300 -0.123 0.000 0.976 225 V CB 2.040 33.690 31.823 -0.288 0.000 1.038 225 V HN 0.313 nan 8.190 nan 0.000 0.446 226 D N 0.308 120.714 120.400 0.009 0.000 2.272 226 D HA 0.362 5.002 4.640 0.000 0.000 0.247 226 D C -0.437 175.903 176.300 0.067 0.000 0.990 226 D CA -0.463 53.556 54.000 0.032 0.000 0.931 226 D CB 1.904 42.726 40.800 0.037 0.000 1.195 226 D HN 0.625 nan 8.370 nan 0.000 0.477 227 D N -0.545 119.890 120.400 0.059 0.000 2.300 227 D HA -0.036 4.604 4.640 0.000 0.000 0.235 227 D C -0.168 176.189 176.300 0.094 0.000 1.338 227 D CA 0.681 54.723 54.000 0.069 0.000 0.903 227 D CB 0.131 40.961 40.800 0.050 0.000 1.180 227 D HN 0.426 nan 8.370 nan 0.000 0.485 228 D N -0.459 119.990 120.400 0.081 0.000 2.782 228 D HA -0.190 4.450 4.640 0.000 0.000 0.231 228 D C 0.139 176.544 176.300 0.175 0.000 1.163 228 D CA 0.675 54.727 54.000 0.087 0.000 0.680 228 D CB -0.198 40.649 40.800 0.078 0.000 1.062 228 D HN 0.264 nan 8.370 nan 0.000 0.425 229 Q N -2.545 117.393 119.800 0.229 0.000 1.784 229 Q HA 0.049 4.389 4.340 0.000 0.000 0.191 229 Q C 1.614 177.945 176.000 0.551 0.000 0.694 229 Q CA 0.399 56.493 55.803 0.486 0.000 0.794 229 Q CB 0.123 29.073 28.738 0.354 0.000 1.209 229 Q HN 0.570 nan 8.270 nan 0.000 0.406 230 R N 1.451 122.141 120.500 0.317 0.000 2.307 230 R HA 0.064 4.404 4.340 0.000 0.000 0.199 230 R C 1.671 178.157 176.300 0.310 0.000 1.000 230 R CA 0.802 57.113 56.100 0.352 0.000 1.023 230 R CB -0.314 30.091 30.300 0.176 0.000 0.908 230 R HN 0.045 nan 8.270 nan 0.000 0.473 231 R N 0.100 120.643 120.500 0.072 0.000 2.316 231 R HA -0.004 4.336 4.340 0.000 0.000 0.202 231 R C 0.260 176.394 176.300 -0.277 0.000 1.029 231 R CA 0.792 56.802 56.100 -0.149 0.000 1.018 231 R CB -0.246 29.852 30.300 -0.337 0.000 0.888 231 R HN 0.264 nan 8.270 nan 0.000 0.471 232 F N 0.008 120.004 119.950 0.076 0.000 2.693 232 F HA 0.366 4.893 4.527 0.000 0.000 0.303 232 F C -0.165 175.345 175.800 -0.484 0.000 1.097 232 F CA -0.534 57.345 58.000 -0.202 0.000 1.330 232 F CB 0.379 39.178 39.000 -0.336 0.000 1.067 232 F HN -0.162 nan 8.300 nan 0.000 0.565 233 F N 0.043 120.140 119.950 0.246 0.000 2.551 233 F HA 0.641 5.168 4.527 0.000 0.000 0.316 233 F C -0.247 175.760 175.800 0.344 0.000 1.089 233 F CA -1.791 56.394 58.000 0.307 0.000 0.915 233 F CB 2.006 41.170 39.000 0.273 0.000 1.186 233 F HN -0.337 nan 8.300 nan 0.000 0.456 234 V N 0.595 120.825 119.914 0.526 0.000 2.851 234 V HA 0.729 4.849 4.120 0.000 0.000 0.307 234 V C -1.126 174.974 176.094 0.010 0.000 1.129 234 V CA -1.177 61.289 62.300 0.277 0.000 0.932 234 V CB 1.970 33.922 31.823 0.216 0.000 1.024 234 V HN 0.848 nan 8.190 nan 0.000 0.426 235 R N 3.389 123.656 120.500 -0.389 0.000 2.474 235 R HA 0.658 4.998 4.340 0.000 0.000 0.295 235 R C -0.421 175.712 176.300 -0.279 0.000 0.980 235 R CA -0.570 55.072 56.100 -0.763 0.000 0.934 235 R CB 1.752 31.271 30.300 -1.303 0.000 1.101 235 R HN 0.721 nan 8.270 nan 0.000 0.469 236 F N 1.860 121.530 119.950 -0.466 0.000 2.429 236 F HA 0.422 4.949 4.527 0.000 0.000 0.245 236 F C 0.696 176.044 175.800 -0.754 0.000 1.048 236 F CA 1.110 58.881 58.000 -0.382 0.000 1.013 236 F CB -0.441 38.572 39.000 0.022 0.000 1.141 236 F HN 0.918 nan 8.300 nan 0.000 0.653 237 G N 1.095 109.261 108.800 -1.058 0.000 2.870 237 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 237 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 237 G C -1.295 172.891 174.900 -1.191 0.000 1.556 237 G CA -0.287 44.244 45.100 -0.949 0.000 1.042 237 G HN 0.699 nan 8.290 nan 0.000 0.592 238 V N 2.385 121.976 119.914 -0.538 0.000 2.304 238 V HA 0.421 4.541 4.120 0.000 0.000 0.269 238 V C 1.468 177.419 176.094 -0.238 0.000 1.036 238 V CA 0.806 62.798 62.300 -0.512 0.000 0.840 238 V CB 1.021 32.627 31.823 -0.361 0.000 1.036 238 V HN 1.277 nan 8.190 nan 0.000 0.466 239 S N 4.332 119.939 115.700 -0.155 0.000 2.474 239 S HA 0.034 4.504 4.470 0.000 0.000 0.235 239 S C 0.631 175.125 174.600 -0.177 0.000 0.997 239 S CA 0.940 59.104 58.200 -0.059 0.000 0.949 239 S CB -0.137 63.060 63.200 -0.004 0.000 0.766 239 S HN 0.759 nan 8.310 nan 0.000 0.517 240 K N -0.920 119.304 120.400 -0.292 0.000 2.600 240 K HA 0.531 4.851 4.320 0.000 0.000 0.262 240 K C -1.278 175.168 176.600 -0.257 0.000 0.935 240 K CA -0.122 56.028 56.287 -0.228 0.000 0.866 240 K CB 0.944 33.337 32.500 -0.179 0.000 1.354 240 K HN 0.117 nan 8.250 nan 0.000 0.419 241 A N 2.101 124.848 122.820 -0.122 0.000 3.136 241 A HA 0.591 4.911 4.320 0.000 0.000 0.299 241 A C -0.907 176.610 177.584 -0.112 0.000 1.197 241 A CA -0.381 51.649 52.037 -0.013 0.000 0.640 241 A CB 0.971 20.029 19.000 0.096 0.000 1.440 241 A HN 0.750 nan 8.150 nan 0.000 0.614 242 N N -2.739 115.824 118.700 -0.228 0.000 2.072 242 N HA 0.180 4.920 4.740 0.000 0.000 0.246 242 N C -1.266 173.868 175.510 -0.625 0.000 1.215 242 N CA 0.674 53.376 53.050 -0.579 0.000 0.799 242 N CB 0.668 38.520 38.487 -1.059 0.000 1.407 242 N HN 0.557 nan 8.380 nan 0.000 0.489 243 Y N 0.387 120.792 120.300 0.174 0.000 2.536 243 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 243 Y C 0.923 176.944 175.900 0.202 0.000 1.000 243 Y CA -0.786 57.437 58.100 0.206 0.000 1.051 243 Y CB 1.761 40.378 38.460 0.263 0.000 1.259 243 Y HN 0.151 nan 8.280 nan 0.000 0.468 244 G N 0.120 109.092 108.800 0.287 0.000 2.612 244 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 244 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 244 G C -1.138 173.779 174.900 0.028 0.000 1.274 244 G CA -0.754 44.375 45.100 0.047 0.000 0.849 244 G HN 1.154 nan 8.290 nan 0.000 0.595 245 A N 1.184 123.995 122.820 -0.016 0.000 2.404 245 A HA 0.710 5.030 4.320 0.000 0.000 0.273 245 A C -1.259 176.344 177.584 0.033 0.000 1.144 245 A CA -0.508 51.537 52.037 0.013 0.000 0.806 245 A CB -0.336 18.668 19.000 0.006 0.000 1.080 245 A HN 0.732 nan 8.150 nan 0.000 0.509 246 P HA -0.057 nan 4.420 nan 0.000 0.263 246 P C -0.651 176.691 177.300 0.069 0.000 1.162 246 P CA 0.691 63.818 63.100 0.044 0.000 0.758 246 P CB 0.054 31.762 31.700 0.013 0.000 0.773 247 F N 3.174 123.094 119.950 -0.050 0.000 2.404 247 F HA 0.535 5.062 4.527 0.000 0.000 0.345 247 F C 0.191 175.945 175.800 -0.076 0.000 1.110 247 F CA -0.744 57.222 58.000 -0.056 0.000 1.130 247 F CB 0.713 39.676 39.000 -0.061 0.000 1.129 247 F HN 0.345 nan 8.300 nan 0.000 0.500 248 A N 4.739 127.145 122.820 -0.689 0.000 2.354 248 A HA 0.313 4.633 4.320 0.000 0.000 0.269 248 A C -0.202 177.062 177.584 -0.534 0.000 1.109 248 A CA -0.688 51.071 52.037 -0.463 0.000 0.800 248 A CB 0.084 18.868 19.000 -0.360 0.000 1.045 248 A HN 0.774 nan 8.150 nan 0.000 0.489 249 D N 0.490 120.733 120.400 -0.262 0.000 2.346 249 D HA 0.338 4.978 4.640 0.000 0.000 0.236 249 D C 0.356 176.471 176.300 -0.309 0.000 1.259 249 D CA 0.869 54.717 54.000 -0.255 0.000 0.898 249 D CB 0.324 41.011 40.800 -0.188 0.000 1.178 249 D HN 0.487 nan 8.370 nan 0.000 0.457 250 R N -0.191 120.087 120.500 -0.370 0.000 2.668 250 R HA 0.350 4.690 4.340 0.000 0.000 0.272 250 R C -1.243 174.648 176.300 -0.681 0.000 1.019 250 R CA -0.832 55.002 56.100 -0.444 0.000 0.894 250 R CB 1.468 31.511 30.300 -0.428 0.000 1.228 250 R HN 0.395 nan 8.270 nan 0.000 0.460 251 W N 1.994 122.966 121.300 -0.546 0.000 2.520 251 W HA 0.506 5.166 4.660 0.000 0.000 0.323 251 W C -0.537 175.726 176.519 -0.426 0.000 1.062 251 W CA -0.239 56.860 57.345 -0.411 0.000 1.215 251 W CB 1.110 30.355 29.460 -0.359 0.000 1.340 251 W HN 0.357 nan 8.180 nan 0.000 0.516 252 F N 2.172 122.320 119.950 0.330 0.000 2.546 252 F HA 0.544 5.071 4.527 0.000 0.000 0.320 252 F C 0.340 176.245 175.800 0.174 0.000 1.076 252 F CA -1.437 56.688 58.000 0.207 0.000 0.928 252 F CB 1.848 40.901 39.000 0.088 0.000 1.189 252 F HN 0.084 nan 8.300 nan 0.000 0.465 253 R N 1.838 122.492 120.500 0.255 0.000 2.532 253 R HA 0.467 4.807 4.340 0.000 0.000 0.295 253 R C -0.692 175.586 176.300 -0.036 0.000 0.968 253 R CA -0.874 55.105 56.100 -0.202 0.000 0.916 253 R CB 1.398 31.513 30.300 -0.307 0.000 1.124 253 R HN 0.749 nan 8.270 nan 0.000 0.463 254 R N 2.925 123.352 120.500 -0.122 0.000 2.235 254 R HA 0.154 4.494 4.340 0.000 0.000 0.338 254 R C -0.697 175.627 176.300 0.041 0.000 1.087 254 R CA -0.331 55.791 56.100 0.037 0.000 0.948 254 R CB 0.132 30.471 30.300 0.064 0.000 1.099 254 R HN 0.666 nan 8.270 nan 0.000 0.483 255 H N 0.551 119.618 119.070 -0.006 0.000 2.344 255 H HA 0.125 4.681 4.556 0.000 0.000 0.333 255 H C -0.155 175.206 175.328 0.056 0.000 1.607 255 H CA -0.025 56.036 56.048 0.023 0.000 1.455 255 H CB 0.499 30.296 29.762 0.058 0.000 1.716 255 H HN 0.506 nan 8.280 nan 0.000 0.646 256 D N -0.082 120.458 120.400 0.232 0.000 2.488 256 D HA 0.134 4.774 4.640 0.000 0.000 0.238 256 D C 1.288 177.676 176.300 0.147 0.000 1.138 256 D CA 1.511 55.610 54.000 0.165 0.000 0.873 256 D CB 0.736 41.626 40.800 0.151 0.000 1.183 256 D HN 0.853 nan 8.370 nan 0.000 0.458 257 G N 1.551 110.427 108.800 0.126 0.000 2.205 257 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 257 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 257 G C 1.044 175.990 174.900 0.077 0.000 0.980 257 G CA 0.442 45.611 45.100 0.114 0.000 0.632 257 G HN 1.311 nan 8.290 nan 0.000 0.533 258 G N -2.140 106.703 108.800 0.071 0.000 2.218 258 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 258 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 258 G C 0.642 175.538 174.900 -0.006 0.000 0.994 258 G CA 0.476 45.599 45.100 0.038 0.000 0.637 258 G HN 1.675 nan 8.290 nan 0.000 0.505 259 V N 2.042 121.933 119.914 -0.038 0.000 2.681 259 V HA 0.221 4.341 4.120 0.000 0.000 0.306 259 V C 1.035 177.047 176.094 -0.137 0.000 1.077 259 V CA 0.853 63.049 62.300 -0.173 0.000 1.224 259 V CB 0.835 32.438 31.823 -0.366 0.000 0.879 259 V HN 0.383 nan 8.190 nan 0.000 0.494 260 L N 6.485 127.571 121.223 -0.229 0.000 2.296 260 L HA 0.598 4.938 4.340 0.000 0.000 0.286 260 L C 0.020 176.739 176.870 -0.252 0.000 1.023 260 L CA -0.382 54.339 54.840 -0.198 0.000 0.812 260 L CB 1.257 43.084 42.059 -0.387 0.000 1.223 260 L HN 0.589 nan 8.230 nan 0.000 0.421 261 K N 3.058 123.462 120.400 0.006 0.000 2.385 261 K HA 0.419 4.739 4.320 0.000 0.000 0.248 261 K C -2.003 174.834 176.600 0.395 0.000 0.955 261 K CA -1.707 54.627 56.287 0.079 0.000 0.816 261 K CB 2.334 34.835 32.500 0.001 0.000 1.250 261 K HN 0.065 nan 8.250 nan 0.000 0.434 262 P HA -0.340 nan 4.420 nan 0.000 0.216 262 P C -0.103 177.388 177.300 0.318 0.000 1.167 262 P CA 1.974 65.331 63.100 0.428 0.000 0.914 262 P CB 0.039 31.895 31.700 0.261 0.000 0.793 263 A N 0.000 122.980 122.820 0.267 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.182 52.037 0.242 0.000 0.836 263 A CB 0.000 19.155 19.000 0.259 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486