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 1m2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVSAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAH QAFAELERLG VLKCLITQNV DATA SEQUENCE DGLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWAG EMLPPDVLDA AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 D N -0.041 120.317 120.400 -0.070 0.000 2.696 2 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 2 D C -0.105 176.141 176.300 -0.089 0.000 1.188 2 D CA -0.165 53.809 54.000 -0.045 0.000 0.876 2 D CB 1.864 42.679 40.800 0.025 0.000 1.334 2 D HN 0.619 nan 8.370 nan 0.000 0.540 3 E N 2.354 122.509 120.200 -0.073 0.000 2.208 3 E HA -0.086 4.263 4.350 -0.000 0.000 0.193 3 E C 1.376 177.944 176.600 -0.054 0.000 0.988 3 E CA 0.916 57.267 56.400 -0.082 0.000 0.828 3 E CB 0.306 29.970 29.700 -0.061 0.000 0.763 3 E HN 0.204 nan 8.360 nan 0.000 0.478 4 K N 0.335 120.732 120.400 -0.005 0.000 2.025 4 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 4 K C 2.041 178.619 176.600 -0.037 0.000 1.049 4 K CA 0.900 57.214 56.287 0.045 0.000 0.933 4 K CB -0.716 31.876 32.500 0.154 0.000 0.714 4 K HN 0.265 nan 8.250 nan 0.000 0.438 5 L N 1.290 122.405 121.223 -0.180 0.000 1.989 5 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 5 L C 2.102 178.772 176.870 -0.333 0.000 1.071 5 L CA 1.665 56.136 54.840 -0.614 0.000 0.749 5 L CB -0.926 40.757 42.059 -0.627 0.000 0.890 5 L HN 0.112 nan 8.230 nan 0.000 0.431 6 L N 0.018 121.120 121.223 -0.202 0.000 2.043 6 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 6 L C 2.653 179.464 176.870 -0.100 0.000 1.075 6 L CA 2.189 56.947 54.840 -0.136 0.000 0.752 6 L CB -1.201 40.784 42.059 -0.123 0.000 0.891 6 L HN 0.539 nan 8.230 nan 0.000 0.432 7 K N -0.741 119.611 120.400 -0.080 0.000 2.009 7 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 7 K C 1.965 178.540 176.600 -0.042 0.000 1.049 7 K CA 2.077 58.338 56.287 -0.045 0.000 0.929 7 K CB 0.005 32.493 32.500 -0.021 0.000 0.714 7 K HN 0.223 nan 8.250 nan 0.000 0.440 8 T N 1.832 116.354 114.554 -0.054 0.000 2.624 8 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 8 T C 1.880 176.550 174.700 -0.051 0.000 1.041 8 T CA 2.042 64.120 62.100 -0.037 0.000 1.159 8 T CB -0.276 68.561 68.868 -0.052 0.000 0.863 8 T HN 0.219 nan 8.240 nan 0.000 0.434 9 I N 1.288 121.802 120.570 -0.093 0.000 2.142 9 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 9 I C 2.979 179.065 176.117 -0.052 0.000 1.078 9 I CA 1.250 62.504 61.300 -0.078 0.000 1.343 9 I CB -0.612 37.326 38.000 -0.103 0.000 1.046 9 I HN 0.190 nan 8.210 nan 0.000 0.405 10 A N 0.311 123.101 122.820 -0.049 0.000 1.940 10 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 10 A C 2.161 179.733 177.584 -0.020 0.000 1.176 10 A CA 1.849 53.866 52.037 -0.032 0.000 0.631 10 A CB -0.555 18.427 19.000 -0.030 0.000 0.814 10 A HN 0.503 nan 8.150 nan 0.000 0.446 11 E N 0.542 120.733 120.200 -0.015 0.000 2.474 11 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 11 E C 0.531 177.136 176.600 0.008 0.000 1.041 11 E CA 0.241 56.639 56.400 -0.002 0.000 0.874 11 E CB 0.078 29.779 29.700 0.001 0.000 0.914 11 E HN 0.667 nan 8.360 nan 0.000 0.498 12 S N 0.923 116.625 115.700 0.004 0.000 2.593 12 S HA -0.067 4.403 4.470 -0.000 0.000 0.300 12 S C 0.748 175.369 174.600 0.036 0.000 1.267 12 S CA 0.104 58.315 58.200 0.019 0.000 1.065 12 S CB 0.972 64.174 63.200 0.004 0.000 0.807 12 S HN 0.101 nan 8.310 nan 0.000 0.499 13 K N 1.646 122.085 120.400 0.065 0.000 2.243 13 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 13 K C -0.417 176.291 176.600 0.181 0.000 1.051 13 K CA 0.798 57.141 56.287 0.093 0.000 0.970 13 K CB 0.080 32.628 32.500 0.081 0.000 0.755 13 K HN 0.758 nan 8.250 nan 0.000 0.465 14 Y N 0.804 121.103 120.300 -0.000 0.000 2.347 14 Y HA 0.273 4.823 4.550 -0.000 0.000 0.339 14 Y C -1.635 174.265 175.900 0.001 0.000 1.152 14 Y CA -1.021 57.078 58.100 -0.001 0.000 1.321 14 Y CB 0.745 39.204 38.460 -0.002 0.000 1.137 14 Y HN -0.147 nan 8.280 nan 0.000 0.486 15 L N 6.787 127.897 121.223 -0.189 0.000 2.322 15 L HA 0.912 5.251 4.340 -0.000 0.000 0.279 15 L C -0.937 175.783 176.870 -0.249 0.000 1.036 15 L CA -0.772 53.982 54.840 -0.144 0.000 0.807 15 L CB 0.988 42.997 42.059 -0.084 0.000 1.226 15 L HN 0.411 nan 8.230 nan 0.000 0.433 16 V N 1.597 121.426 119.914 -0.142 0.000 3.102 16 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 16 V C -0.688 175.379 176.094 -0.046 0.000 1.135 16 V CA -0.327 61.894 62.300 -0.133 0.000 1.022 16 V CB 1.454 33.214 31.823 -0.106 0.000 1.056 16 V HN 0.975 nan 8.190 nan 0.000 0.436 17 A N 1.943 124.731 122.820 -0.055 0.000 2.475 17 A HA 0.896 5.215 4.320 -0.000 0.000 0.301 17 A C -1.467 176.047 177.584 -0.116 0.000 1.059 17 A CA -0.615 51.410 52.037 -0.020 0.000 0.710 17 A CB 1.810 20.876 19.000 0.109 0.000 1.288 17 A HN 1.720 nan 8.150 nan 0.000 0.408 18 L N 2.401 123.573 121.223 -0.086 0.000 2.316 18 L HA 0.666 5.006 4.340 -0.000 0.000 0.280 18 L C 0.340 177.135 176.870 -0.125 0.000 1.006 18 L CA 0.251 55.021 54.840 -0.116 0.000 0.836 18 L CB 1.289 43.308 42.059 -0.066 0.000 1.221 18 L HN 0.887 nan 8.230 nan 0.000 0.418 19 T N 1.369 115.808 114.554 -0.191 0.000 2.944 19 T HA 0.970 5.320 4.350 -0.000 0.000 0.284 19 T C 0.130 174.786 174.700 -0.074 0.000 1.010 19 T CA -0.217 61.798 62.100 -0.141 0.000 1.025 19 T CB 1.789 70.564 68.868 -0.156 0.000 1.079 19 T HN 0.787 nan 8.240 nan 0.000 0.516 20 G N -1.066 107.715 108.800 -0.033 0.000 2.949 20 G HA2 0.604 4.564 3.960 -0.000 0.000 0.285 20 G HA3 0.604 4.564 3.960 -0.000 0.000 0.285 20 G C 0.751 175.654 174.900 0.005 0.000 1.395 20 G CA -0.459 44.632 45.100 -0.015 0.000 0.901 20 G HN 0.985 nan 8.290 nan 0.000 0.519 21 A N -0.796 122.043 122.820 0.032 0.000 2.186 21 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 21 A C 2.375 179.982 177.584 0.038 0.000 1.159 21 A CA 2.276 54.342 52.037 0.048 0.000 0.680 21 A CB -0.711 18.350 19.000 0.101 0.000 0.787 21 A HN 1.335 nan 8.150 nan 0.000 0.467 22 G N -1.096 107.726 108.800 0.036 0.000 2.471 22 G HA2 0.000 3.960 3.960 -0.000 0.000 0.219 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.219 22 G C 1.187 176.089 174.900 0.003 0.000 1.125 22 G CA 1.043 46.162 45.100 0.032 0.000 0.775 22 G HN 0.340 nan 8.290 nan 0.000 0.548 23 V N 0.340 120.240 119.914 -0.024 0.000 3.541 23 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 23 V C 2.069 178.025 176.094 -0.231 0.000 1.213 23 V CA 1.412 63.655 62.300 -0.095 0.000 1.149 23 V CB 0.550 32.326 31.823 -0.078 0.000 0.822 23 V HN 0.295 nan 8.190 nan 0.000 0.462 24 S N -0.565 115.081 115.700 -0.091 0.000 2.603 24 S HA 0.349 4.819 4.470 -0.000 0.000 0.232 24 S C 1.935 176.547 174.600 0.019 0.000 1.016 24 S CA 0.463 58.663 58.200 -0.002 0.000 0.976 24 S CB 0.737 63.983 63.200 0.077 0.000 0.921 24 S HN 0.549 nan 8.310 nan 0.000 0.516 25 A N 2.335 125.156 122.820 0.002 0.000 1.858 25 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 25 A C 1.562 179.157 177.584 0.018 0.000 1.190 25 A CA 1.195 53.243 52.037 0.019 0.000 0.617 25 A CB -0.464 18.552 19.000 0.025 0.000 0.827 25 A HN 0.516 nan 8.150 nan 0.000 0.443 26 E N 0.225 120.427 120.200 0.003 0.000 2.520 26 E HA 0.025 4.375 4.350 -0.000 0.000 0.201 26 E C 0.875 177.490 176.600 0.026 0.000 1.122 26 E CA 0.411 56.817 56.400 0.009 0.000 0.896 26 E CB -0.082 29.615 29.700 -0.005 0.000 0.891 26 E HN 0.450 nan 8.360 nan 0.000 0.533 27 S N -0.959 114.766 115.700 0.042 0.000 2.540 27 S HA 0.211 4.681 4.470 -0.000 0.000 0.222 27 S C 1.129 175.746 174.600 0.029 0.000 1.008 27 S CA 0.362 58.600 58.200 0.063 0.000 0.939 27 S CB 1.182 64.465 63.200 0.138 0.000 0.865 27 S HN 0.484 nan 8.310 nan 0.000 0.499 28 G N 1.805 110.617 108.800 0.021 0.000 2.131 28 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.223 28 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.223 28 G C -0.226 174.665 174.900 -0.016 0.000 0.990 28 G CA -0.404 44.701 45.100 0.008 0.000 0.671 28 G HN 0.372 nan 8.290 nan 0.000 0.521 29 I N 1.388 121.951 120.570 -0.011 0.000 2.328 29 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 29 I C -1.846 174.276 176.117 0.008 0.000 1.012 29 I CA -3.262 58.014 61.300 -0.041 0.000 1.195 29 I CB 0.851 38.825 38.000 -0.043 0.000 1.350 29 I HN -0.152 nan 8.210 nan 0.000 0.464 30 P HA 0.076 nan 4.420 nan 0.000 0.268 30 P C 0.190 177.556 177.300 0.110 0.000 1.208 30 P CA 0.102 63.259 63.100 0.095 0.000 0.777 30 P CB 0.452 32.253 31.700 0.167 0.000 0.875 31 T N -1.431 113.201 114.554 0.130 0.000 2.881 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.278 31 T C 0.807 175.649 174.700 0.236 0.000 0.982 31 T CA -0.263 61.939 62.100 0.170 0.000 0.989 31 T CB 0.205 69.158 68.868 0.143 0.000 1.058 31 T HN 0.109 nan 8.240 nan 0.000 0.529 32 F N 0.880 120.894 119.950 0.106 0.000 2.113 32 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 32 F C 2.656 178.522 175.800 0.110 0.000 1.103 32 F CA 1.222 59.299 58.000 0.129 0.000 1.248 32 F CB -0.020 39.052 39.000 0.119 0.000 0.999 32 F HN 0.472 nan 8.300 nan 0.000 0.475 33 R N -0.618 120.041 120.500 0.264 0.000 2.362 33 R HA 0.220 4.560 4.340 -0.000 0.000 0.227 33 R C 0.954 177.314 176.300 0.100 0.000 0.905 33 R CA 0.183 56.377 56.100 0.155 0.000 1.067 33 R CB -0.010 30.393 30.300 0.172 0.000 1.078 33 R HN 0.229 nan 8.270 nan 0.000 0.516 34 G N 0.513 109.375 108.800 0.103 0.000 2.616 34 G HA2 0.010 3.970 3.960 -0.000 0.000 0.268 34 G HA3 0.010 3.970 3.960 -0.000 0.000 0.268 34 G C 0.351 175.290 174.900 0.065 0.000 1.213 34 G CA -0.491 44.657 45.100 0.080 0.000 0.926 34 G HN 0.058 nan 8.290 nan 0.000 0.523 35 K N -0.286 120.147 120.400 0.055 0.000 2.283 35 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 35 K C 1.706 178.342 176.600 0.060 0.000 1.048 35 K CA 1.316 57.630 56.287 0.045 0.000 0.948 35 K CB 0.116 32.638 32.500 0.035 0.000 0.742 35 K HN 0.638 nan 8.250 nan 0.000 0.458 36 D N -0.332 120.117 120.400 0.081 0.000 2.355 36 D HA -0.057 4.583 4.640 -0.000 0.000 0.218 36 D C 1.646 178.043 176.300 0.161 0.000 1.004 36 D CA 0.542 54.611 54.000 0.114 0.000 0.880 36 D CB -0.449 40.419 40.800 0.113 0.000 0.911 36 D HN 0.128 nan 8.370 nan 0.000 0.528 37 G N 0.541 109.421 108.800 0.133 0.000 2.448 37 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 37 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 37 G C 0.878 175.876 174.900 0.164 0.000 1.135 37 G CA -0.094 45.098 45.100 0.153 0.000 0.784 37 G HN 0.180 nan 8.290 nan 0.000 0.543 38 L N -0.559 120.723 121.223 0.097 0.000 2.506 38 L HA 0.128 4.468 4.340 -0.000 0.000 0.281 38 L C -0.499 176.450 176.870 0.132 0.000 1.228 38 L CA 0.440 55.316 54.840 0.059 0.000 0.850 38 L CB 0.361 42.413 42.059 -0.011 0.000 1.110 38 L HN 0.399 nan 8.230 nan 0.000 0.496 39 W N 5.199 126.400 121.300 -0.165 0.000 2.728 39 W HA 0.312 4.972 4.660 -0.000 0.000 0.324 39 W C 0.264 176.638 176.519 -0.241 0.000 1.012 39 W CA -0.604 56.583 57.345 -0.263 0.000 1.279 39 W CB 0.407 29.714 29.460 -0.254 0.000 1.289 39 W HN 0.760 nan 8.180 nan 0.000 0.418 40 N N 4.971 123.268 118.700 -0.671 0.000 2.747 40 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 40 N C 0.655 175.822 175.510 -0.572 0.000 1.107 40 N CA 0.836 53.478 53.050 -0.679 0.000 0.707 40 N CB -0.562 37.412 38.487 -0.855 0.000 1.054 40 N HN 0.812 nan 8.380 nan 0.000 0.555 41 R N -4.256 116.006 120.500 -0.396 0.000 3.862 41 R HA -0.250 4.090 4.340 -0.000 0.000 0.470 41 R C -0.419 175.678 176.300 -0.339 0.000 0.879 41 R CA 1.651 57.539 56.100 -0.353 0.000 1.508 41 R CB -1.428 28.632 30.300 -0.400 0.000 2.170 41 R HN 0.370 nan 8.270 nan 0.000 0.496 42 Y N 1.049 121.269 120.300 -0.133 0.000 2.357 42 Y HA 0.277 4.827 4.550 -0.000 0.000 0.340 42 Y C 1.211 176.999 175.900 -0.187 0.000 1.260 42 Y CA -0.321 57.688 58.100 -0.152 0.000 1.425 42 Y CB 0.363 38.731 38.460 -0.154 0.000 1.326 42 Y HN -0.002 nan 8.280 nan 0.000 0.580 43 R N 2.201 122.673 120.500 -0.045 0.000 2.598 43 R HA 0.320 4.660 4.340 -0.000 0.000 0.279 43 R C -1.955 174.124 176.300 -0.369 0.000 0.984 43 R CA -1.827 54.177 56.100 -0.161 0.000 0.999 43 R CB 1.109 31.341 30.300 -0.113 0.000 1.114 43 R HN 0.306 nan 8.270 nan 0.000 0.493 44 P HA -0.239 nan 4.420 nan 0.000 0.214 44 P C 0.359 177.257 177.300 -0.671 0.000 1.163 44 P CA 1.585 64.203 63.100 -0.804 0.000 0.883 44 P CB 0.065 31.055 31.700 -1.183 0.000 0.788 45 E N 1.011 120.913 120.200 -0.497 0.000 2.171 45 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 45 E C 1.224 177.766 176.600 -0.096 0.000 0.997 45 E CA 1.277 57.664 56.400 -0.022 0.000 0.810 45 E CB -0.898 28.871 29.700 0.115 0.000 0.738 45 E HN 0.468 nan 8.360 nan 0.000 0.467 46 E N 0.152 120.232 120.200 -0.200 0.000 2.370 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 46 E C 0.937 177.341 176.600 -0.327 0.000 1.057 46 E CA -0.161 56.123 56.400 -0.194 0.000 1.011 46 E CB 0.524 30.154 29.700 -0.117 0.000 1.132 46 E HN 0.269 nan 8.360 nan 0.000 0.450 47 L N -0.575 120.387 121.223 -0.435 0.000 3.122 47 L HA 0.364 4.704 4.340 -0.000 0.000 0.296 47 L C 1.210 177.822 176.870 -0.429 0.000 1.040 47 L CA 0.831 55.339 54.840 -0.554 0.000 1.164 47 L CB 0.253 41.731 42.059 -0.969 0.000 1.990 47 L HN 0.149 nan 8.230 nan 0.000 0.579 48 A N 0.529 123.176 122.820 -0.289 0.000 2.648 48 A HA 0.300 4.620 4.320 -0.000 0.000 0.269 48 A C 0.189 177.354 177.584 -0.698 0.000 1.392 48 A CA -0.079 51.834 52.037 -0.207 0.000 1.019 48 A CB -1.381 17.925 19.000 0.511 0.000 1.009 48 A HN 0.423 nan 8.150 nan 0.000 0.565 49 N N 0.716 119.036 118.700 -0.634 0.000 2.438 49 N HA 0.340 5.079 4.740 -0.000 0.000 0.282 49 N C -1.458 173.718 175.510 -0.557 0.000 1.037 49 N CA -1.872 50.928 53.050 -0.416 0.000 0.942 49 N CB 1.807 40.154 38.487 -0.232 0.000 1.136 49 N HN 0.012 nan 8.380 nan 0.000 0.481 50 P HA -0.173 nan 4.420 nan 0.000 0.218 50 P C 0.422 177.757 177.300 0.058 0.000 1.148 50 P CA 1.373 64.524 63.100 0.086 0.000 0.822 50 P CB 0.537 32.436 31.700 0.332 0.000 0.784 51 Q N 0.682 120.477 119.800 -0.008 0.000 1.990 51 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 51 Q C 2.600 178.571 176.000 -0.049 0.000 0.980 51 Q CA 2.028 57.826 55.803 -0.008 0.000 0.832 51 Q CB -1.721 27.005 28.738 -0.020 0.000 0.897 51 Q HN 0.173 nan 8.270 nan 0.000 0.427 52 A N -0.091 122.659 122.820 -0.117 0.000 2.042 52 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 52 A C 1.899 179.425 177.584 -0.096 0.000 1.167 52 A CA 1.500 53.449 52.037 -0.148 0.000 0.649 52 A CB -0.770 18.091 19.000 -0.233 0.000 0.809 52 A HN 0.416 nan 8.150 nan 0.000 0.457 53 F N 0.449 120.222 119.950 -0.294 0.000 2.149 53 F HA 0.140 4.667 4.527 -0.000 0.000 0.294 53 F C 2.473 178.241 175.800 -0.053 0.000 1.095 53 F CA 0.795 58.663 58.000 -0.221 0.000 1.276 53 F CB -0.638 38.166 39.000 -0.327 0.000 1.023 53 F HN 0.225 nan 8.300 nan 0.000 0.480 54 A N 0.452 123.229 122.820 -0.071 0.000 1.930 54 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 54 A C 2.321 179.832 177.584 -0.122 0.000 1.175 54 A CA 1.455 53.410 52.037 -0.137 0.000 0.627 54 A CB -0.759 18.232 19.000 -0.014 0.000 0.815 54 A HN 0.269 nan 8.150 nan 0.000 0.443 55 K N -0.179 120.172 120.400 -0.081 0.000 2.103 55 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 55 K C -0.647 175.908 176.600 -0.074 0.000 1.048 55 K CA 1.904 58.150 56.287 -0.068 0.000 0.930 55 K CB -0.141 32.321 32.500 -0.063 0.000 0.716 55 K HN 0.408 nan 8.250 nan 0.000 0.444 56 D N -0.956 119.390 120.400 -0.091 0.000 2.826 56 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 56 D C -2.124 174.147 176.300 -0.049 0.000 1.329 56 D CA -1.001 52.962 54.000 -0.061 0.000 0.854 56 D CB 1.156 41.932 40.800 -0.040 0.000 1.494 56 D HN -0.050 nan 8.370 nan 0.000 0.540 57 P HA -0.141 nan 4.420 nan 0.000 0.225 57 P C 1.137 178.560 177.300 0.205 0.000 1.148 57 P CA 0.627 63.629 63.100 -0.163 0.000 0.779 57 P CB 0.625 32.031 31.700 -0.489 0.000 0.780 58 E N 0.632 120.923 120.200 0.151 0.000 2.107 58 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 58 E C 2.074 178.838 176.600 0.274 0.000 0.982 58 E CA 0.886 57.416 56.400 0.217 0.000 0.809 58 E CB -0.049 29.731 29.700 0.133 0.000 0.756 58 E HN 0.230 nan 8.360 nan 0.000 0.459 59 K N 0.388 120.916 120.400 0.212 0.000 2.031 59 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 59 K C 2.154 178.913 176.600 0.266 0.000 1.049 59 K CA 1.121 57.553 56.287 0.241 0.000 0.939 59 K CB 0.090 32.660 32.500 0.118 0.000 0.717 59 K HN -0.052 nan 8.250 nan 0.000 0.438 60 V N 0.051 120.107 119.914 0.236 0.000 2.332 60 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 60 V C 1.930 178.280 176.094 0.428 0.000 1.055 60 V CA 1.929 64.407 62.300 0.296 0.000 1.038 60 V CB -0.674 31.332 31.823 0.304 0.000 0.651 60 V HN 0.464 nan 8.190 nan 0.000 0.450 61 W N 0.420 121.957 121.300 0.397 0.000 2.402 61 W HA -0.108 4.552 4.660 0.000 0.000 0.286 61 W C 2.661 179.347 176.519 0.278 0.000 1.221 61 W CA 1.636 59.185 57.345 0.340 0.000 1.257 61 W CB 0.048 29.685 29.460 0.295 0.000 1.120 61 W HN 0.104 nan 8.180 nan 0.000 0.551 62 K N -0.599 120.111 120.400 0.517 0.000 2.057 62 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 62 K C 1.862 178.653 176.600 0.318 0.000 1.049 62 K CA 1.805 58.356 56.287 0.441 0.000 0.931 62 K CB -0.671 32.120 32.500 0.484 0.000 0.714 62 K HN 0.149 nan 8.250 nan 0.000 0.440 63 W N 0.742 121.889 121.300 -0.254 0.000 2.354 63 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 63 W C 1.583 177.908 176.519 -0.324 0.000 1.206 63 W CA 1.531 58.334 57.345 -0.902 0.000 1.290 63 W CB -0.854 27.959 29.460 -1.078 0.000 1.152 63 W HN 0.083 nan 8.180 nan 0.000 0.489 64 Y N 0.603 120.768 120.300 -0.225 0.000 2.207 64 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 64 Y C 2.680 178.492 175.900 -0.146 0.000 1.156 64 Y CA 2.420 60.298 58.100 -0.370 0.000 1.182 64 Y CB -1.350 36.878 38.460 -0.386 0.000 0.979 64 Y HN 0.055 nan 8.280 nan 0.000 0.521 65 A N -0.535 122.445 122.820 0.267 0.000 1.883 65 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 65 A C 2.014 179.661 177.584 0.107 0.000 1.186 65 A CA 1.706 53.888 52.037 0.242 0.000 0.624 65 A CB -1.487 17.708 19.000 0.326 0.000 0.822 65 A HN 0.729 nan 8.150 nan 0.000 0.444 66 W N 0.787 122.063 121.300 -0.040 0.000 2.335 66 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 66 W C 2.332 178.739 176.519 -0.187 0.000 1.213 66 W CA 2.041 59.370 57.345 -0.028 0.000 1.274 66 W CB -0.230 29.315 29.460 0.141 0.000 1.148 66 W HN 0.248 nan 8.180 nan 0.000 0.498 67 R N -0.405 119.810 120.500 -0.476 0.000 2.073 67 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 67 R C 2.397 178.296 176.300 -0.669 0.000 1.134 67 R CA 2.206 57.829 56.100 -0.794 0.000 0.952 67 R CB -0.797 28.970 30.300 -0.888 0.000 0.850 67 R HN 0.298 nan 8.270 nan 0.000 0.433 68 M N 0.163 119.400 119.600 -0.605 0.000 2.080 68 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 68 M C 2.254 178.030 176.300 -0.875 0.000 1.068 68 M CA 1.655 56.388 55.300 -0.946 0.000 1.109 68 M CB -0.325 31.744 32.600 -0.886 0.000 1.342 68 M HN 0.040 nan 8.290 nan 0.000 0.405 69 E N 0.950 120.866 120.200 -0.473 0.000 2.114 69 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 69 E C 1.788 178.236 176.600 -0.254 0.000 1.008 69 E CA 1.852 58.102 56.400 -0.250 0.000 0.810 69 E CB -0.056 29.563 29.700 -0.134 0.000 0.739 69 E HN 0.363 nan 8.360 nan 0.000 0.456 70 K N -0.727 119.432 120.400 -0.401 0.000 1.991 70 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 70 K C 2.093 178.553 176.600 -0.233 0.000 1.045 70 K CA 1.238 57.318 56.287 -0.346 0.000 0.937 70 K CB -0.107 32.070 32.500 -0.539 0.000 0.720 70 K HN 0.047 nan 8.250 nan 0.000 0.438 71 V N 1.163 120.901 119.914 -0.292 0.000 2.332 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 71 V C 1.812 177.967 176.094 0.103 0.000 1.055 71 V CA 1.638 63.859 62.300 -0.133 0.000 1.038 71 V CB -0.494 31.230 31.823 -0.165 0.000 0.651 71 V HN 0.320 nan 8.190 nan 0.000 0.450 72 F N -0.099 119.787 119.950 -0.106 0.000 2.805 72 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 72 F C 2.040 177.802 175.800 -0.063 0.000 1.196 72 F CA 0.379 58.334 58.000 -0.075 0.000 1.439 72 F CB -0.009 38.958 39.000 -0.055 0.000 1.117 72 F HN 0.316 nan 8.300 nan 0.000 0.581 73 N N 0.359 119.118 118.700 0.099 0.000 2.166 73 N HA 0.081 4.820 4.740 -0.000 0.000 0.222 73 N C 0.319 175.834 175.510 0.008 0.000 1.282 73 N CA 0.178 53.253 53.050 0.041 0.000 0.890 73 N CB 0.493 38.993 38.487 0.021 0.000 1.114 73 N HN 0.028 nan 8.380 nan 0.000 0.494 74 A N 1.178 123.993 122.820 -0.008 0.000 2.386 74 A HA 0.363 4.683 4.320 -0.000 0.000 0.248 74 A C 0.091 177.665 177.584 -0.017 0.000 1.082 74 A CA 0.140 52.165 52.037 -0.021 0.000 0.789 74 A CB 0.490 19.466 19.000 -0.040 0.000 1.025 74 A HN 0.255 nan 8.150 nan 0.000 0.490 75 Q N 1.148 120.944 119.800 -0.008 0.000 2.266 75 Q HA 0.452 4.792 4.340 -0.000 0.000 0.261 75 Q C -2.486 173.517 176.000 0.005 0.000 0.985 75 Q CA -2.084 53.714 55.803 -0.008 0.000 0.873 75 Q CB 1.590 30.332 28.738 0.007 0.000 1.306 75 Q HN 0.564 nan 8.270 nan 0.000 0.447 76 P HA -0.003 nan 4.420 nan 0.000 0.271 76 P C -0.605 176.823 177.300 0.215 0.000 1.216 76 P CA -0.110 63.014 63.100 0.040 0.000 0.771 76 P CB 0.589 32.247 31.700 -0.071 0.000 0.864 77 N N 2.161 121.115 118.700 0.423 0.000 2.495 77 N HA 0.163 4.903 4.740 -0.000 0.000 0.294 77 N C 0.917 176.491 175.510 0.107 0.000 1.276 77 N CA -0.584 52.565 53.050 0.163 0.000 0.973 77 N CB 0.364 38.889 38.487 0.063 0.000 1.143 77 N HN 0.143 nan 8.380 nan 0.000 0.589 78 K N -1.051 119.373 120.400 0.039 0.000 2.103 78 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 78 K C 1.846 178.456 176.600 0.017 0.000 1.048 78 K CA 1.596 57.895 56.287 0.021 0.000 0.930 78 K CB -0.451 32.046 32.500 -0.006 0.000 0.716 78 K HN 0.593 nan 8.250 nan 0.000 0.444 79 A N 1.086 123.898 122.820 -0.012 0.000 1.873 79 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 79 A C 1.732 179.436 177.584 0.201 0.000 1.186 79 A CA 1.458 53.518 52.037 0.038 0.000 0.616 79 A CB -0.806 18.202 19.000 0.013 0.000 0.823 79 A HN 0.333 nan 8.150 nan 0.000 0.442 80 H N -0.329 118.862 119.070 0.202 0.000 2.265 80 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 80 H C 2.482 177.941 175.328 0.217 0.000 1.084 80 H CA 1.674 57.856 56.048 0.223 0.000 1.261 80 H CB -0.010 29.793 29.762 0.068 0.000 1.360 80 H HN 0.434 nan 8.280 nan 0.000 0.487 81 Q N 0.519 120.466 119.800 0.245 0.000 2.062 81 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 81 Q C 2.717 178.777 176.000 0.100 0.000 0.996 81 Q CA 1.514 57.400 55.803 0.138 0.000 0.859 81 Q CB -0.779 28.006 28.738 0.078 0.000 0.920 81 Q HN 0.563 nan 8.270 nan 0.000 0.415 82 A N 0.219 123.070 122.820 0.051 0.000 1.908 82 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 82 A C 2.022 179.567 177.584 -0.065 0.000 1.181 82 A CA 1.340 53.343 52.037 -0.055 0.000 0.627 82 A CB -0.933 17.969 19.000 -0.163 0.000 0.818 82 A HN 0.308 nan 8.150 nan 0.000 0.445 83 F N -0.037 119.933 119.950 0.033 0.000 2.234 83 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 83 F C 2.717 178.510 175.800 -0.011 0.000 1.087 83 F CA 0.979 58.981 58.000 0.002 0.000 1.340 83 F CB -0.096 38.912 39.000 0.013 0.000 1.031 83 F HN 0.278 nan 8.300 nan 0.000 0.500 84 A N -0.688 122.254 122.820 0.204 0.000 1.968 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 84 A C 2.155 179.771 177.584 0.054 0.000 1.169 84 A CA 1.263 53.367 52.037 0.112 0.000 0.638 84 A CB -0.427 18.640 19.000 0.113 0.000 0.812 84 A HN 0.187 nan 8.150 nan 0.000 0.446 85 E N -0.187 120.035 120.200 0.036 0.000 2.051 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 85 E C 1.836 178.426 176.600 -0.016 0.000 0.991 85 E CA 0.991 57.392 56.400 0.000 0.000 0.799 85 E CB -0.422 29.266 29.700 -0.020 0.000 0.748 85 E HN 0.448 nan 8.360 nan 0.000 0.449 86 L N 1.264 122.469 121.223 -0.030 0.000 2.456 86 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 86 L C 1.963 178.817 176.870 -0.026 0.000 1.148 86 L CA 1.564 56.378 54.840 -0.044 0.000 0.825 86 L CB -0.215 41.795 42.059 -0.081 0.000 0.937 86 L HN 0.109 nan 8.230 nan 0.000 0.450 87 E N -1.011 119.185 120.200 -0.006 0.000 2.140 87 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 87 E C 2.249 178.840 176.600 -0.014 0.000 0.973 87 E CA 0.081 56.472 56.400 -0.014 0.000 0.829 87 E CB 0.052 29.748 29.700 -0.006 0.000 0.781 87 E HN 0.424 nan 8.360 nan 0.000 0.466 88 R N 0.430 120.926 120.500 -0.007 0.000 2.092 88 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 88 R C 2.251 178.545 176.300 -0.010 0.000 1.119 88 R CA 0.676 56.773 56.100 -0.006 0.000 0.970 88 R CB -0.034 30.265 30.300 -0.002 0.000 0.864 88 R HN 0.243 nan 8.270 nan 0.000 0.440 89 L N -0.507 120.707 121.223 -0.016 0.000 2.549 89 L HA 0.018 4.358 4.340 -0.000 0.000 0.229 89 L C 1.323 178.182 176.870 -0.017 0.000 1.158 89 L CA 0.959 55.788 54.840 -0.017 0.000 0.842 89 L CB -0.167 41.877 42.059 -0.024 0.000 0.952 89 L HN 0.608 nan 8.230 nan 0.000 0.452 90 G N -0.924 107.864 108.800 -0.020 0.000 2.176 90 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 90 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 90 G C 0.712 175.593 174.900 -0.031 0.000 0.979 90 G CA 0.409 45.497 45.100 -0.020 0.000 0.641 90 G HN 0.154 nan 8.290 nan 0.000 0.530 91 V N 0.079 119.968 119.914 -0.041 0.000 2.341 91 V HA 0.291 4.410 4.120 -0.000 0.000 0.240 91 V C 1.629 177.669 176.094 -0.089 0.000 1.035 91 V CA 1.331 63.599 62.300 -0.054 0.000 1.033 91 V CB -0.331 31.462 31.823 -0.050 0.000 0.678 91 V HN 0.386 nan 8.190 nan 0.000 0.464 92 L N 1.644 122.819 121.223 -0.080 0.000 2.433 92 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 92 L C 1.262 178.039 176.870 -0.155 0.000 1.128 92 L CA 0.510 55.289 54.840 -0.102 0.000 0.875 92 L CB 0.337 42.376 42.059 -0.034 0.000 1.171 92 L HN 0.045 nan 8.230 nan 0.000 0.463 93 K N 3.494 123.718 120.400 -0.293 0.000 2.166 93 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 93 K C 0.113 176.569 176.600 -0.240 0.000 1.052 93 K CA 0.519 56.595 56.287 -0.352 0.000 0.969 93 K CB -0.133 31.822 32.500 -0.908 0.000 0.761 93 K HN 0.601 nan 8.250 nan 0.000 0.459 94 C N 0.894 120.047 119.300 -0.246 0.000 2.985 94 C HA 0.554 5.013 4.460 -0.000 0.000 0.332 94 C C -1.887 173.002 174.990 -0.168 0.000 1.164 94 C CA -1.259 57.662 59.018 -0.162 0.000 1.347 94 C CB 0.771 28.444 27.740 -0.111 0.000 1.764 94 C HN 0.328 nan 8.230 nan 0.000 0.489 95 L N 6.625 127.729 121.223 -0.197 0.000 2.298 95 L HA 0.706 5.046 4.340 -0.000 0.000 0.284 95 L C -0.739 175.951 176.870 -0.299 0.000 1.013 95 L CA -0.074 54.594 54.840 -0.286 0.000 0.824 95 L CB 0.929 42.737 42.059 -0.418 0.000 1.221 95 L HN 0.632 nan 8.230 nan 0.000 0.418 96 I N 4.712 125.128 120.570 -0.256 0.000 2.306 96 I HA 0.289 4.458 4.170 -0.000 0.000 0.288 96 I C 0.292 176.257 176.117 -0.254 0.000 1.036 96 I CA -0.105 61.058 61.300 -0.227 0.000 1.221 96 I CB 1.322 39.229 38.000 -0.154 0.000 1.385 96 I HN 0.602 nan 8.210 nan 0.000 0.472 97 T N 4.200 118.591 114.554 -0.271 0.000 2.888 97 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 97 T C 0.503 175.075 174.700 -0.213 0.000 1.017 97 T CA -0.380 61.603 62.100 -0.195 0.000 1.022 97 T CB 1.512 70.349 68.868 -0.053 0.000 1.013 97 T HN 0.645 nan 8.240 nan 0.000 0.465 98 Q N 1.705 121.377 119.800 -0.213 0.000 2.319 98 Q HA 0.208 4.548 4.340 -0.000 0.000 0.202 98 Q C -0.162 175.790 176.000 -0.080 0.000 0.896 98 Q CA -0.235 55.355 55.803 -0.355 0.000 0.942 98 Q CB 0.302 28.824 28.738 -0.360 0.000 1.083 98 Q HN 0.461 nan 8.270 nan 0.000 0.510 99 N N 1.095 119.790 118.700 -0.009 0.000 2.470 99 N HA -0.011 4.729 4.740 -0.000 0.000 0.268 99 N C 0.757 176.328 175.510 0.101 0.000 1.136 99 N CA 0.010 53.090 53.050 0.050 0.000 0.961 99 N CB 1.590 40.096 38.487 0.031 0.000 1.067 99 N HN 0.014 nan 8.380 nan 0.000 0.468 100 V N -1.583 118.378 119.914 0.077 0.000 3.623 100 V HA 0.028 4.148 4.120 -0.000 0.000 0.271 100 V C 0.442 176.553 176.094 0.027 0.000 1.248 100 V CA 0.018 62.354 62.300 0.060 0.000 1.156 100 V CB -1.197 30.653 31.823 0.045 0.000 0.870 100 V HN 0.541 nan 8.190 nan 0.000 0.453 101 D N 1.145 121.558 120.400 0.022 0.000 2.433 101 D HA 0.469 5.109 4.640 -0.000 0.000 0.255 101 D C 0.984 177.301 176.300 0.028 0.000 1.226 101 D CA 0.165 54.169 54.000 0.007 0.000 1.015 101 D CB 0.819 41.600 40.800 -0.032 0.000 1.091 101 D HN 0.107 nan 8.370 nan 0.000 0.527 102 G N -0.936 107.871 108.800 0.012 0.000 3.899 102 G HA2 0.175 4.135 3.960 -0.000 0.000 0.293 102 G HA3 0.175 4.135 3.960 -0.000 0.000 0.293 102 G C 0.873 175.736 174.900 -0.061 0.000 1.054 102 G CA -0.366 44.737 45.100 0.005 0.000 0.846 102 G HN 0.391 nan 8.290 nan 0.000 0.525 103 L N -0.815 120.297 121.223 -0.185 0.000 2.141 103 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 103 L C 2.454 179.087 176.870 -0.394 0.000 1.094 103 L CA 1.003 55.564 54.840 -0.465 0.000 0.763 103 L CB -0.375 41.096 42.059 -0.979 0.000 0.908 103 L HN 0.331 nan 8.230 nan 0.000 0.437 104 H N -0.110 118.883 119.070 -0.128 0.000 2.290 104 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 104 H C 2.278 177.599 175.328 -0.012 0.000 1.087 104 H CA 1.540 57.584 56.048 -0.007 0.000 1.291 104 H CB 0.243 29.999 29.762 -0.010 0.000 1.369 104 H HN 0.238 nan 8.280 nan 0.000 0.492 105 E N 0.284 120.566 120.200 0.136 0.000 2.085 105 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 105 E C 2.240 178.858 176.600 0.031 0.000 0.994 105 E CA 0.685 57.130 56.400 0.076 0.000 0.801 105 E CB 0.041 29.783 29.700 0.071 0.000 0.743 105 E HN 0.258 nan 8.360 nan 0.000 0.453 106 R N 0.413 120.907 120.500 -0.010 0.000 2.097 106 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 106 R C 2.300 178.595 176.300 -0.008 0.000 1.135 106 R CA 1.536 57.615 56.100 -0.035 0.000 0.934 106 R CB -1.210 29.038 30.300 -0.088 0.000 0.846 106 R HN 0.286 nan 8.270 nan 0.000 0.431 107 A N -0.529 122.295 122.820 0.006 0.000 2.084 107 A HA -0.085 4.234 4.320 -0.000 0.000 0.221 107 A C 1.666 179.287 177.584 0.063 0.000 1.161 107 A CA 2.265 54.340 52.037 0.063 0.000 0.653 107 A CB -0.373 18.724 19.000 0.161 0.000 0.802 107 A HN 0.585 nan 8.150 nan 0.000 0.457 108 G N -2.734 106.098 108.800 0.054 0.000 2.367 108 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.181 108 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.181 108 G C 0.337 175.261 174.900 0.040 0.000 1.000 108 G CA 0.170 45.294 45.100 0.040 0.000 0.693 108 G HN 0.706 nan 8.290 nan 0.000 0.480 109 S N 0.415 116.149 115.700 0.057 0.000 2.554 109 S HA 0.284 4.754 4.470 -0.000 0.000 0.290 109 S C 1.426 176.032 174.600 0.010 0.000 1.309 109 S CA 0.679 58.895 58.200 0.026 0.000 1.047 109 S CB 1.312 64.514 63.200 0.004 0.000 0.828 109 S HN 0.552 nan 8.310 nan 0.000 0.509 110 R N 1.719 122.214 120.500 -0.008 0.000 2.119 110 R HA 0.172 4.512 4.340 -0.000 0.000 0.202 110 R C 0.629 176.919 176.300 -0.017 0.000 1.114 110 R CA 0.031 56.128 56.100 -0.005 0.000 1.089 110 R CB -0.029 30.269 30.300 -0.004 0.000 1.000 110 R HN 0.613 nan 8.270 nan 0.000 0.487 111 N N 1.855 120.533 118.700 -0.037 0.000 2.602 111 N HA 0.144 4.884 4.740 -0.000 0.000 0.238 111 N C -1.423 174.029 175.510 -0.098 0.000 1.084 111 N CA -0.062 52.958 53.050 -0.050 0.000 0.952 111 N CB 0.714 39.174 38.487 -0.045 0.000 1.244 111 N HN -0.123 nan 8.380 nan 0.000 0.512 112 V N 5.213 125.063 119.914 -0.108 0.000 2.409 112 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 112 V C 0.240 176.182 176.094 -0.252 0.000 1.017 112 V CA -0.724 61.440 62.300 -0.227 0.000 0.841 112 V CB 1.483 33.130 31.823 -0.293 0.000 1.003 112 V HN 0.496 nan 8.190 nan 0.000 0.426 113 I N 4.259 124.686 120.570 -0.238 0.000 2.379 113 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 113 I C 0.015 175.974 176.117 -0.264 0.000 1.063 113 I CA -0.203 60.998 61.300 -0.166 0.000 1.351 113 I CB 0.417 38.351 38.000 -0.109 0.000 1.410 113 I HN 0.648 nan 8.210 nan 0.000 0.505 114 H N 6.449 125.487 119.070 -0.054 0.000 2.914 114 H HA 0.096 4.652 4.556 -0.000 0.000 0.264 114 H C 0.782 176.074 175.328 -0.059 0.000 1.433 114 H CA -0.423 55.592 56.048 -0.055 0.000 1.342 114 H CB 0.790 30.531 29.762 -0.034 0.000 1.582 114 H HN 0.536 nan 8.280 nan 0.000 0.525 115 L N 1.463 122.649 121.223 -0.061 0.000 2.081 115 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 115 L C 0.969 177.893 176.870 0.091 0.000 1.080 115 L CA 2.023 56.810 54.840 -0.087 0.000 0.754 115 L CB -0.233 41.638 42.059 -0.314 0.000 0.893 115 L HN 0.750 nan 8.230 nan 0.000 0.433 116 H N -2.100 116.972 119.070 0.003 0.000 2.581 116 H HA 0.473 5.029 4.556 -0.000 0.000 0.275 116 H C 0.937 176.239 175.328 -0.043 0.000 1.126 116 H CA -0.166 55.867 56.048 -0.025 0.000 1.097 116 H CB 0.288 30.030 29.762 -0.034 0.000 1.626 116 H HN 0.374 nan 8.280 nan 0.000 0.565 117 G N 0.786 109.634 108.800 0.081 0.000 2.451 117 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.208 117 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.208 117 G C -0.838 174.033 174.900 -0.047 0.000 1.248 117 G CA -0.272 44.815 45.100 -0.022 0.000 0.989 117 G HN 0.359 nan 8.290 nan 0.000 0.559 118 S N -1.676 113.963 115.700 -0.102 0.000 2.548 118 S HA 0.560 5.030 4.470 -0.000 0.000 0.278 118 S C 0.586 175.140 174.600 -0.077 0.000 1.150 118 S CA 0.053 58.184 58.200 -0.116 0.000 0.907 118 S CB 1.276 64.351 63.200 -0.209 0.000 1.108 118 S HN 1.116 nan 8.310 nan 0.000 0.459 119 L N 3.682 124.899 121.223 -0.011 0.000 2.599 119 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 119 L C 2.082 179.065 176.870 0.188 0.000 1.141 119 L CA 0.132 54.995 54.840 0.039 0.000 0.877 119 L CB -0.144 41.909 42.059 -0.010 0.000 1.009 119 L HN 0.551 nan 8.230 nan 0.000 0.447 120 R N -0.551 120.014 120.500 0.109 0.000 2.276 120 R HA 0.182 4.522 4.340 -0.000 0.000 0.196 120 R C 0.081 176.341 176.300 -0.067 0.000 0.961 120 R CA 0.253 56.383 56.100 0.050 0.000 1.024 120 R CB 0.271 30.513 30.300 -0.096 0.000 0.940 120 R HN 0.072 nan 8.270 nan 0.000 0.480 121 V N 1.258 121.109 119.914 -0.105 0.000 2.581 121 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 121 V C -0.158 175.791 176.094 -0.242 0.000 1.041 121 V CA -0.785 61.400 62.300 -0.192 0.000 0.907 121 V CB 2.518 34.241 31.823 -0.167 0.000 0.994 121 V HN -0.258 nan 8.190 nan 0.000 0.442 122 V N 5.611 125.281 119.914 -0.407 0.000 2.447 122 V HA 0.511 4.631 4.120 -0.000 0.000 0.292 122 V C -0.002 175.945 176.094 -0.244 0.000 1.021 122 V CA -0.759 61.325 62.300 -0.359 0.000 0.850 122 V CB 1.528 33.025 31.823 -0.543 0.000 1.005 122 V HN 1.006 nan 8.190 nan 0.000 0.426 123 R N 2.826 123.262 120.500 -0.107 0.000 2.720 123 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 123 R C -0.347 175.989 176.300 0.059 0.000 0.991 123 R CA -0.533 55.558 56.100 -0.014 0.000 1.010 123 R CB 1.469 31.729 30.300 -0.067 0.000 1.141 123 R HN 0.569 nan 8.270 nan 0.000 0.494 124 C N 1.905 121.264 119.300 0.099 0.000 2.534 124 C HA 0.235 4.695 4.460 -0.000 0.000 0.385 124 C C 2.039 177.082 174.990 0.088 0.000 1.264 124 C CA 0.177 59.268 59.018 0.122 0.000 2.342 124 C CB 0.786 28.597 27.740 0.118 0.000 2.564 124 C HN 0.995 nan 8.230 nan 0.000 0.603 125 T N 0.843 115.472 114.554 0.126 0.000 3.085 125 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 125 T C 1.238 175.990 174.700 0.086 0.000 1.127 125 T CA 1.356 63.527 62.100 0.120 0.000 1.103 125 T CB 0.063 69.046 68.868 0.193 0.000 0.921 125 T HN 0.671 nan 8.240 nan 0.000 0.510 126 S N -0.123 115.622 115.700 0.074 0.000 3.597 126 S HA 0.244 4.714 4.470 -0.000 0.000 0.206 126 S C 1.370 175.996 174.600 0.043 0.000 0.948 126 S CA 0.148 58.381 58.200 0.055 0.000 0.863 126 S CB -0.242 62.991 63.200 0.054 0.000 1.015 126 S HN 0.849 nan 8.310 nan 0.000 0.616 127 C N 2.583 121.910 119.300 0.045 0.000 2.779 127 C HA 0.411 4.871 4.460 -0.000 0.000 0.334 127 C C 0.996 176.007 174.990 0.035 0.000 1.406 127 C CA -0.194 58.846 59.018 0.036 0.000 2.281 127 C CB -1.367 26.395 27.740 0.036 0.000 2.437 127 C HN 0.719 nan 8.230 nan 0.000 0.748 128 N N 0.951 119.668 118.700 0.029 0.000 2.327 128 N HA 0.091 4.831 4.740 -0.000 0.000 0.231 128 N C -0.448 175.084 175.510 0.036 0.000 1.130 128 N CA -0.184 52.881 53.050 0.026 0.000 0.845 128 N CB -0.294 38.203 38.487 0.017 0.000 1.073 128 N HN 0.683 nan 8.380 nan 0.000 0.496 129 N N 0.894 119.626 118.700 0.053 0.000 2.513 129 N HA 0.188 4.928 4.740 -0.000 0.000 0.274 129 N C -1.037 174.543 175.510 0.116 0.000 1.189 129 N CA 0.209 53.306 53.050 0.078 0.000 0.975 129 N CB 1.087 39.621 38.487 0.079 0.000 1.157 129 N HN -0.080 nan 8.380 nan 0.000 0.465 130 S N 2.340 118.139 115.700 0.164 0.000 2.546 130 S HA 0.364 4.834 4.470 -0.000 0.000 0.303 130 S C -1.249 173.493 174.600 0.235 0.000 1.067 130 S CA -0.885 57.419 58.200 0.174 0.000 0.944 130 S CB -0.863 62.364 63.200 0.045 0.000 1.155 130 S HN 0.507 nan 8.310 nan 0.000 0.449 131 F N 2.139 122.091 119.950 0.003 0.000 2.629 131 F HA 0.867 5.394 4.527 -0.000 0.000 0.386 131 F C -0.013 175.786 175.800 -0.002 0.000 1.135 131 F CA -1.027 56.971 58.000 -0.002 0.000 1.116 131 F CB 0.780 39.781 39.000 0.002 0.000 1.426 131 F HN 0.514 nan 8.300 nan 0.000 0.501 132 E N 1.798 122.017 120.200 0.031 0.000 2.279 132 E HA 0.446 4.796 4.350 -0.000 0.000 0.252 132 E C -1.159 175.426 176.600 -0.025 0.000 0.894 132 E CA -0.934 55.406 56.400 -0.100 0.000 0.785 132 E CB 2.020 31.684 29.700 -0.059 0.000 1.237 132 E HN 0.780 nan 8.360 nan 0.000 0.418 133 V N 1.742 121.603 119.914 -0.089 0.000 3.214 133 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 133 V C 0.359 176.381 176.094 -0.120 0.000 1.078 133 V CA 0.122 62.432 62.300 0.018 0.000 1.077 133 V CB 1.396 33.279 31.823 0.099 0.000 1.121 133 V HN 0.849 nan 8.190 nan 0.000 0.468 134 E N 0.391 120.516 120.200 -0.126 0.000 2.676 134 E HA 0.272 4.622 4.350 -0.000 0.000 0.225 134 E C 0.233 176.677 176.600 -0.262 0.000 0.944 134 E CA 0.207 56.416 56.400 -0.318 0.000 1.156 134 E CB 1.223 30.816 29.700 -0.178 0.000 1.117 134 E HN 0.710 nan 8.360 nan 0.000 0.523 135 S N 0.309 116.027 115.700 0.030 0.000 2.588 135 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 135 S C -1.007 173.822 174.600 0.381 0.000 1.130 135 S CA -0.469 57.873 58.200 0.236 0.000 0.855 135 S CB 1.570 64.844 63.200 0.123 0.000 1.116 135 S HN 0.177 nan 8.310 nan 0.000 0.472 136 A N 3.300 126.316 122.820 0.327 0.000 2.425 136 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 136 A C -2.266 175.407 177.584 0.149 0.000 1.077 136 A CA -0.736 51.413 52.037 0.186 0.000 0.781 136 A CB -0.555 18.496 19.000 0.085 0.000 1.020 136 A HN 0.671 nan 8.150 nan 0.000 0.494 137 P HA 0.331 nan 4.420 nan 0.000 0.293 137 P C -1.260 176.074 177.300 0.056 0.000 1.291 137 P CA -0.816 62.321 63.100 0.061 0.000 0.867 137 P CB 1.180 32.865 31.700 -0.026 0.000 1.074 138 K N 2.159 122.578 120.400 0.032 0.000 2.412 138 K HA 0.088 4.408 4.320 -0.000 0.000 0.284 138 K C 0.656 177.277 176.600 0.035 0.000 1.046 138 K CA -0.506 55.807 56.287 0.044 0.000 0.999 138 K CB 0.427 32.944 32.500 0.029 0.000 0.941 138 K HN 0.159 nan 8.250 nan 0.000 0.474 139 I N 5.321 125.944 120.570 0.088 0.000 2.286 139 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 139 I C -1.089 175.083 176.117 0.091 0.000 1.104 139 I CA -0.147 61.224 61.300 0.117 0.000 1.397 139 I CB -0.828 37.296 38.000 0.206 0.000 1.072 139 I HN 0.644 nan 8.210 nan 0.000 0.417 140 P HA -0.113 nan 4.420 nan 0.000 0.216 140 P C -1.881 175.439 177.300 0.034 0.000 1.157 140 P CA 1.285 64.423 63.100 0.063 0.000 0.880 140 P CB -1.392 30.338 31.700 0.052 0.000 0.791 141 P HA 0.132 nan 4.420 nan 0.000 0.292 141 P C -0.325 176.927 177.300 -0.079 0.000 1.326 141 P CA 0.019 63.105 63.100 -0.023 0.000 0.787 141 P CB 0.593 32.279 31.700 -0.023 0.000 0.903 142 L N 5.736 126.914 121.223 -0.076 0.000 2.453 142 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 142 L C -1.607 175.147 176.870 -0.193 0.000 1.182 142 L CA -1.688 53.058 54.840 -0.157 0.000 0.858 142 L CB -0.659 41.373 42.059 -0.044 0.000 1.120 142 L HN 0.204 nan 8.230 nan 0.000 0.474 143 P HA -0.037 nan 4.420 nan 0.000 0.266 143 P C -0.238 177.034 177.300 -0.045 0.000 1.193 143 P CA -0.063 62.910 63.100 -0.213 0.000 0.770 143 P CB 0.471 31.983 31.700 -0.314 0.000 0.836 144 K N 2.292 122.685 120.400 -0.012 0.000 3.134 144 K HA 0.316 4.636 4.320 -0.000 0.000 0.164 144 K C 0.031 176.654 176.600 0.039 0.000 1.133 144 K CA 0.318 56.607 56.287 0.005 0.000 1.402 144 K CB -0.795 31.691 32.500 -0.024 0.000 1.945 144 K HN 0.557 nan 8.250 nan 0.000 0.482 145 C N 1.624 120.929 119.300 0.007 0.000 3.159 145 C HA 0.049 4.509 4.460 -0.000 0.000 0.363 145 C C -1.267 173.703 174.990 -0.034 0.000 1.001 145 C CA -0.580 58.445 59.018 0.012 0.000 1.398 145 C CB -0.938 26.836 27.740 0.056 0.000 1.752 145 C HN 0.666 nan 8.230 nan 0.000 0.450 146 D N 3.306 123.653 120.400 -0.087 0.000 2.346 146 D HA 0.096 4.736 4.640 -0.000 0.000 0.248 146 D C 1.133 177.404 176.300 -0.048 0.000 1.173 146 D CA 0.590 54.540 54.000 -0.084 0.000 0.878 146 D CB 0.561 41.280 40.800 -0.135 0.000 0.919 146 D HN 0.579 nan 8.370 nan 0.000 0.513 147 K N -0.619 119.768 120.400 -0.021 0.000 2.469 147 K HA 0.119 4.439 4.320 -0.000 0.000 0.228 147 K C 1.664 178.266 176.600 0.004 0.000 1.266 147 K CA 0.437 56.721 56.287 -0.004 0.000 0.775 147 K CB -0.306 32.201 32.500 0.011 0.000 1.582 147 K HN 0.199 nan 8.250 nan 0.000 0.415 148 C N -1.019 118.290 119.300 0.016 0.000 3.070 148 C HA 0.600 5.060 4.460 -0.000 0.000 0.280 148 C C 1.428 176.430 174.990 0.019 0.000 1.264 148 C CA -0.003 59.026 59.018 0.018 0.000 1.690 148 C CB -0.112 27.643 27.740 0.026 0.000 2.049 148 C HN 0.665 nan 8.230 nan 0.000 0.636 149 G N 1.563 110.375 108.800 0.020 0.000 2.159 149 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.256 149 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.256 149 G C 0.173 175.093 174.900 0.033 0.000 0.977 149 G CA 0.494 45.605 45.100 0.019 0.000 0.652 149 G HN 0.696 nan 8.290 nan 0.000 0.531 150 S N 0.094 115.823 115.700 0.048 0.000 2.634 150 S HA 0.644 5.114 4.470 -0.000 0.000 0.261 150 S C 1.020 175.676 174.600 0.093 0.000 1.271 150 S CA -0.256 57.982 58.200 0.064 0.000 0.985 150 S CB 0.611 63.853 63.200 0.070 0.000 0.968 150 S HN 1.091 nan 8.310 nan 0.000 0.568 151 L N 0.263 121.555 121.223 0.115 0.000 2.483 151 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 151 L C -0.563 176.467 176.870 0.266 0.000 1.213 151 L CA -0.202 54.744 54.840 0.177 0.000 0.843 151 L CB -0.371 41.796 42.059 0.180 0.000 1.107 151 L HN 0.392 nan 8.230 nan 0.000 0.487 152 L N 2.660 124.090 121.223 0.345 0.000 2.332 152 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 152 L C 0.152 177.459 176.870 0.728 0.000 1.016 152 L CA -0.857 54.233 54.840 0.416 0.000 0.809 152 L CB 1.855 44.123 42.059 0.348 0.000 1.280 152 L HN 0.850 nan 8.230 nan 0.000 0.447 153 R N 0.399 121.172 120.500 0.456 0.000 2.831 153 R HA 0.674 5.014 4.340 -0.000 0.000 0.266 153 R C -3.019 173.130 176.300 -0.251 0.000 1.051 153 R CA -2.028 54.097 56.100 0.041 0.000 0.943 153 R CB 0.855 30.945 30.300 -0.351 0.000 1.228 153 R HN 0.148 nan 8.270 nan 0.000 0.467 154 P HA 0.148 nan 4.420 nan 0.000 0.278 154 P C 0.111 177.086 177.300 -0.541 0.000 1.238 154 P CA -0.307 62.411 63.100 -0.637 0.000 0.794 154 P CB 0.987 32.105 31.700 -0.969 0.000 0.955 155 G N 1.855 110.447 108.800 -0.347 0.000 3.340 155 G HA2 0.233 4.193 3.960 -0.000 0.000 0.240 155 G HA3 0.233 4.193 3.960 -0.000 0.000 0.240 155 G C 0.421 175.134 174.900 -0.312 0.000 1.327 155 G CA -0.110 44.807 45.100 -0.306 0.000 1.170 155 G HN 0.465 nan 8.290 nan 0.000 0.520 156 V N -2.779 116.878 119.914 -0.428 0.000 3.463 156 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 156 V C 0.003 175.815 176.094 -0.471 0.000 1.097 156 V CA -1.040 61.057 62.300 -0.337 0.000 1.003 156 V CB 1.709 33.410 31.823 -0.203 0.000 1.229 156 V HN -0.104 nan 8.190 nan 0.000 0.444 157 V N 0.961 120.695 119.914 -0.300 0.000 2.459 157 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 157 V C -0.594 175.411 176.094 -0.148 0.000 1.029 157 V CA -0.399 61.730 62.300 -0.286 0.000 0.874 157 V CB 1.269 32.979 31.823 -0.188 0.000 0.985 157 V HN 0.874 nan 8.190 nan 0.000 0.438 158 W N 1.405 122.642 121.300 -0.105 0.000 2.578 158 W HA 0.760 5.419 4.660 -0.000 0.000 0.364 158 W C 0.481 176.962 176.519 -0.064 0.000 1.144 158 W CA -1.563 55.748 57.345 -0.057 0.000 1.242 158 W CB 1.487 30.922 29.460 -0.043 0.000 1.382 158 W HN 0.652 nan 8.180 nan 0.000 0.625 159 A N 0.822 123.776 122.820 0.223 0.000 2.561 159 A HA 0.413 4.733 4.320 -0.000 0.000 0.234 159 A C 1.256 178.899 177.584 0.099 0.000 1.055 159 A CA 1.495 53.593 52.037 0.102 0.000 0.756 159 A CB -0.612 18.441 19.000 0.088 0.000 0.986 159 A HN 1.644 nan 8.150 nan 0.000 0.505 160 G N 1.024 109.857 108.800 0.055 0.000 2.189 160 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 160 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 160 G C 0.154 175.084 174.900 0.050 0.000 0.975 160 G CA 0.836 45.967 45.100 0.051 0.000 0.644 160 G HN 0.906 nan 8.290 nan 0.000 0.537 161 E N -0.456 119.774 120.200 0.051 0.000 2.280 161 E HA 0.642 4.992 4.350 -0.000 0.000 0.261 161 E C 0.482 177.077 176.600 -0.009 0.000 1.088 161 E CA -0.782 55.632 56.400 0.023 0.000 0.915 161 E CB 0.753 30.456 29.700 0.005 0.000 1.141 161 E HN 0.313 nan 8.360 nan 0.000 0.433 162 M N 1.347 120.935 119.600 -0.020 0.000 2.342 162 M HA 0.267 4.746 4.480 -0.000 0.000 0.332 162 M C -0.219 176.063 176.300 -0.031 0.000 1.166 162 M CA -0.418 54.871 55.300 -0.018 0.000 1.086 162 M CB 0.753 33.345 32.600 -0.012 0.000 1.541 162 M HN 0.215 nan 8.290 nan 0.000 0.462 163 L N 2.101 123.318 121.223 -0.010 0.000 2.453 163 L HA 0.323 4.663 4.340 -0.000 0.000 0.261 163 L C -2.021 174.845 176.870 -0.007 0.000 1.179 163 L CA -1.977 52.867 54.840 0.006 0.000 0.813 163 L CB -0.288 41.800 42.059 0.049 0.000 1.110 163 L HN 0.359 nan 8.230 nan 0.000 0.466 164 P HA -0.001 nan 4.420 nan 0.000 0.269 164 P C -1.991 175.305 177.300 -0.007 0.000 1.205 164 P CA -0.605 62.484 63.100 -0.018 0.000 0.780 164 P CB -0.112 31.582 31.700 -0.011 0.000 0.858 165 P HA -0.280 nan 4.420 nan 0.000 0.241 165 P C 0.266 177.566 177.300 -0.001 0.000 0.841 165 P CA 1.690 64.786 63.100 -0.006 0.000 1.115 165 P CB -0.352 31.344 31.700 -0.007 0.000 0.725 166 D N -1.753 118.648 120.400 0.001 0.000 2.349 166 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 166 D C 1.639 177.942 176.300 0.004 0.000 1.029 166 D CA 0.044 54.045 54.000 0.002 0.000 0.879 166 D CB -0.488 40.314 40.800 0.002 0.000 0.906 166 D HN -0.102 nan 8.370 nan 0.000 0.528 167 V N 0.911 120.828 119.914 0.006 0.000 2.222 167 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 167 V C 2.321 178.416 176.094 0.001 0.000 1.060 167 V CA 1.606 63.909 62.300 0.005 0.000 1.027 167 V CB -0.541 31.291 31.823 0.014 0.000 0.644 167 V HN 0.284 nan 8.190 nan 0.000 0.448 168 L N 0.387 121.615 121.223 0.007 0.000 2.081 168 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 168 L C 2.043 178.915 176.870 0.003 0.000 1.080 168 L CA 2.185 57.029 54.840 0.007 0.000 0.754 168 L CB -0.971 41.096 42.059 0.014 0.000 0.893 168 L HN 0.384 nan 8.230 nan 0.000 0.433 169 D N -0.389 120.013 120.400 0.003 0.000 2.178 169 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 169 D C 2.188 178.489 176.300 0.003 0.000 0.974 169 D CA 1.292 55.294 54.000 0.003 0.000 0.841 169 D CB -0.136 40.665 40.800 0.002 0.000 0.953 169 D HN 0.511 nan 8.370 nan 0.000 0.478 170 A N 1.331 124.152 122.820 0.002 0.000 1.845 170 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 170 A C 2.346 179.933 177.584 0.005 0.000 1.195 170 A CA 2.291 54.330 52.037 0.003 0.000 0.616 170 A CB -0.900 18.099 19.000 -0.001 0.000 0.832 170 A HN 0.226 nan 8.150 nan 0.000 0.443 171 A N -1.338 121.478 122.820 -0.006 0.000 1.972 171 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 171 A C 2.146 179.733 177.584 0.005 0.000 1.169 171 A CA 1.912 53.943 52.037 -0.010 0.000 0.635 171 A CB -0.481 18.501 19.000 -0.030 0.000 0.810 171 A HN 0.437 nan 8.150 nan 0.000 0.446 172 M N -1.211 118.392 119.600 0.005 0.000 2.229 172 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 172 M C 2.158 178.465 176.300 0.012 0.000 1.063 172 M CA 1.422 56.727 55.300 0.008 0.000 1.114 172 M CB -0.921 31.682 32.600 0.005 0.000 1.387 172 M HN 0.284 nan 8.290 nan 0.000 0.420 173 R N 0.284 120.792 120.500 0.013 0.000 2.075 173 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 173 R C 2.127 178.447 176.300 0.033 0.000 1.114 173 R CA 0.918 57.024 56.100 0.010 0.000 0.972 173 R CB -0.434 29.869 30.300 0.004 0.000 0.869 173 R HN 0.299 nan 8.270 nan 0.000 0.437 174 E N 0.178 120.419 120.200 0.068 0.000 2.033 174 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 174 E C 1.931 178.623 176.600 0.152 0.000 1.011 174 E CA 1.957 58.452 56.400 0.157 0.000 0.815 174 E CB -0.737 29.029 29.700 0.110 0.000 0.755 174 E HN 0.312 nan 8.360 nan 0.000 0.451 175 V N -0.795 119.167 119.914 0.080 0.000 3.078 175 V HA -0.091 4.029 4.120 -0.000 0.000 0.265 175 V C 1.592 177.717 176.094 0.053 0.000 1.122 175 V CA 1.516 63.855 62.300 0.065 0.000 1.141 175 V CB -0.577 31.266 31.823 0.034 0.000 0.735 175 V HN 0.086 nan 8.190 nan 0.000 0.498 176 E N 0.132 120.354 120.200 0.036 0.000 2.481 176 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 176 E C 2.140 178.740 176.600 0.000 0.000 1.047 176 E CA 0.361 56.770 56.400 0.014 0.000 0.867 176 E CB 0.138 29.839 29.700 0.000 0.000 0.858 176 E HN 0.688 nan 8.360 nan 0.000 0.513 177 R N 0.474 120.979 120.500 0.009 0.000 2.225 177 R HA 0.236 4.576 4.340 -0.000 0.000 0.194 177 R C 0.422 176.765 176.300 0.072 0.000 0.949 177 R CA 0.409 56.479 56.100 -0.050 0.000 1.088 177 R CB 0.339 30.480 30.300 -0.264 0.000 1.106 177 R HN 0.000 nan 8.270 nan 0.000 0.566 178 A N 2.475 125.420 122.820 0.207 0.000 2.580 178 A HA -0.069 4.251 4.320 -0.000 0.000 0.244 178 A C 0.129 177.792 177.584 0.131 0.000 1.045 178 A CA 0.601 52.783 52.037 0.243 0.000 0.761 178 A CB 0.083 19.182 19.000 0.165 0.000 0.962 178 A HN 0.623 nan 8.150 nan 0.000 0.512 179 D N 0.988 121.464 120.400 0.128 0.000 2.366 179 D HA 0.168 4.808 4.640 -0.000 0.000 0.205 179 D C 0.039 176.381 176.300 0.069 0.000 1.022 179 D CA 0.427 54.476 54.000 0.083 0.000 0.868 179 D CB -0.021 40.826 40.800 0.078 0.000 0.953 179 D HN 0.216 nan 8.370 nan 0.000 0.514 180 V N 0.871 120.824 119.914 0.065 0.000 2.851 180 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 180 V C -1.101 175.015 176.094 0.035 0.000 1.129 180 V CA -0.992 61.337 62.300 0.049 0.000 0.932 180 V CB 2.728 34.570 31.823 0.031 0.000 1.024 180 V HN 0.186 nan 8.190 nan 0.000 0.426 181 I N 4.846 125.441 120.570 0.042 0.000 2.534 181 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 181 I C -1.232 174.915 176.117 0.050 0.000 1.077 181 I CA -0.687 60.633 61.300 0.035 0.000 1.051 181 I CB 1.645 39.664 38.000 0.032 0.000 1.234 181 I HN 0.601 nan 8.210 nan 0.000 0.425 182 I N 7.746 128.353 120.570 0.062 0.000 2.331 182 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 182 I C -0.593 175.590 176.117 0.109 0.000 0.998 182 I CA -0.722 60.636 61.300 0.096 0.000 1.267 182 I CB 1.657 39.737 38.000 0.133 0.000 1.386 182 I HN 0.245 nan 8.210 nan 0.000 0.476 183 V N 6.626 126.597 119.914 0.095 0.000 2.284 183 V HA 0.507 4.627 4.120 -0.000 0.000 0.274 183 V C 0.295 176.444 176.094 0.093 0.000 1.023 183 V CA -0.481 61.861 62.300 0.070 0.000 0.808 183 V CB 1.044 32.895 31.823 0.047 0.000 1.035 183 V HN 0.807 nan 8.190 nan 0.000 0.445 184 A N 3.149 126.039 122.820 0.117 0.000 2.304 184 A HA 0.725 5.045 4.320 -0.000 0.000 0.323 184 A C 1.102 178.730 177.584 0.074 0.000 1.195 184 A CA 0.075 52.196 52.037 0.139 0.000 0.826 184 A CB 0.891 20.082 19.000 0.319 0.000 1.184 184 A HN 1.895 nan 8.150 nan 0.000 0.496 185 G N 1.553 110.393 108.800 0.066 0.000 2.356 185 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.296 185 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.296 185 G C 0.308 175.231 174.900 0.037 0.000 1.022 185 G CA 1.021 46.149 45.100 0.047 0.000 0.961 185 G HN 1.742 nan 8.290 nan 0.000 0.510 186 T N -1.694 112.881 114.554 0.035 0.000 2.876 186 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 186 T C 1.461 176.184 174.700 0.039 0.000 1.014 186 T CA 0.593 62.710 62.100 0.029 0.000 0.986 186 T CB 1.317 70.189 68.868 0.007 0.000 1.021 186 T HN 0.909 nan 8.240 nan 0.000 0.458 187 S N 3.030 118.758 115.700 0.046 0.000 2.607 187 S HA 0.317 4.787 4.470 -0.000 0.000 0.224 187 S C 1.468 176.093 174.600 0.042 0.000 0.969 187 S CA 0.271 58.502 58.200 0.051 0.000 0.927 187 S CB -0.704 62.537 63.200 0.067 0.000 0.772 187 S HN 1.953 nan 8.310 nan 0.000 0.533 188 A N -0.284 122.556 122.820 0.034 0.000 2.415 188 A HA -0.106 4.213 4.320 -0.000 0.000 0.292 188 A C 0.800 178.402 177.584 0.031 0.000 1.452 188 A CA 0.823 52.878 52.037 0.029 0.000 0.750 188 A CB -2.095 16.922 19.000 0.028 0.000 1.099 188 A HN 0.821 nan 8.150 nan 0.000 0.391 189 V N -0.711 119.224 119.914 0.034 0.000 3.305 189 V HA 0.092 4.212 4.120 -0.000 0.000 0.247 189 V C 0.847 176.960 176.094 0.032 0.000 1.426 189 V CA 1.067 63.388 62.300 0.036 0.000 1.162 189 V CB 1.164 33.014 31.823 0.047 0.000 0.961 189 V HN 0.578 nan 8.190 nan 0.000 0.449 190 V N 1.688 121.619 119.914 0.029 0.000 2.465 190 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 190 V C -0.055 176.059 176.094 0.033 0.000 1.045 190 V CA -0.173 62.140 62.300 0.021 0.000 0.938 190 V CB 1.381 33.202 31.823 -0.004 0.000 0.986 190 V HN 0.402 nan 8.190 nan 0.000 0.467 191 Q N 5.574 125.391 119.800 0.028 0.000 2.204 191 Q HA 0.468 4.808 4.340 -0.000 0.000 0.254 191 Q C -1.414 174.611 176.000 0.042 0.000 0.981 191 Q CA -1.333 54.490 55.803 0.034 0.000 0.897 191 Q CB 1.234 29.987 28.738 0.025 0.000 1.273 191 Q HN 0.498 nan 8.270 nan 0.000 0.464 192 P HA 0.048 nan 4.420 nan 0.000 0.236 192 P C 0.198 177.523 177.300 0.042 0.000 1.177 192 P CA 0.661 63.786 63.100 0.042 0.000 0.773 192 P CB 0.376 32.098 31.700 0.036 0.000 0.878 193 A N 1.871 124.730 122.820 0.064 0.000 1.873 193 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 193 A C 2.453 180.044 177.584 0.010 0.000 1.193 193 A CA 2.196 54.248 52.037 0.024 0.000 0.629 193 A CB -1.580 17.423 19.000 0.006 0.000 0.826 193 A HN 0.251 nan 8.150 nan 0.000 0.447 194 A N -0.892 121.941 122.820 0.022 0.000 2.245 194 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 194 A C 2.174 179.767 177.584 0.015 0.000 1.171 194 A CA 1.904 53.952 52.037 0.017 0.000 0.688 194 A CB -0.573 18.441 19.000 0.023 0.000 0.781 194 A HN 0.459 nan 8.150 nan 0.000 0.479 195 S N -0.795 114.914 115.700 0.015 0.000 2.456 195 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 195 S C 1.645 176.251 174.600 0.011 0.000 1.035 195 S CA 0.410 58.618 58.200 0.014 0.000 0.940 195 S CB -0.281 62.928 63.200 0.015 0.000 0.799 195 S HN 0.553 nan 8.310 nan 0.000 0.508 196 L N 2.160 123.386 121.223 0.006 0.000 2.064 196 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 196 L C -0.514 176.361 176.870 0.009 0.000 1.077 196 L CA 1.555 56.397 54.840 0.003 0.000 0.766 196 L CB -1.821 40.232 42.059 -0.010 0.000 0.890 196 L HN 0.284 nan 8.230 nan 0.000 0.435 197 P HA -0.158 nan 4.420 nan 0.000 0.217 197 P C 1.963 179.275 177.300 0.020 0.000 1.151 197 P CA 1.362 64.472 63.100 0.017 0.000 0.828 197 P CB 0.037 31.749 31.700 0.019 0.000 0.788 198 L N -0.775 120.458 121.223 0.017 0.000 2.129 198 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 198 L C 2.700 179.579 176.870 0.016 0.000 1.087 198 L CA 1.163 56.013 54.840 0.016 0.000 0.757 198 L CB -0.842 41.225 42.059 0.014 0.000 0.896 198 L HN -0.085 nan 8.230 nan 0.000 0.434 199 I N -0.605 119.974 120.570 0.016 0.000 2.099 199 I HA -0.258 3.911 4.170 -0.000 0.000 0.239 199 I C 2.612 178.741 176.117 0.020 0.000 1.066 199 I CA 1.417 62.726 61.300 0.016 0.000 1.324 199 I CB -0.968 37.041 38.000 0.015 0.000 1.037 199 I HN 0.055 nan 8.210 nan 0.000 0.401 200 V N 1.007 120.936 119.914 0.025 0.000 2.252 200 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 200 V C 2.661 178.772 176.094 0.028 0.000 1.056 200 V CA 1.777 64.096 62.300 0.032 0.000 1.022 200 V CB -0.798 31.048 31.823 0.039 0.000 0.641 200 V HN 0.352 nan 8.190 nan 0.000 0.445 201 K N 0.612 121.028 120.400 0.026 0.000 2.103 201 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 201 K C 2.104 178.714 176.600 0.016 0.000 1.048 201 K CA 2.011 58.311 56.287 0.022 0.000 0.930 201 K CB -0.462 32.050 32.500 0.018 0.000 0.716 201 K HN 0.842 nan 8.250 nan 0.000 0.444 202 Q N -0.619 119.190 119.800 0.014 0.000 2.431 202 Q HA 0.018 4.357 4.340 -0.000 0.000 0.210 202 Q C 0.820 176.826 176.000 0.011 0.000 0.958 202 Q CA 0.576 56.385 55.803 0.011 0.000 0.957 202 Q CB 0.137 28.881 28.738 0.009 0.000 1.007 202 Q HN 0.061 nan 8.270 nan 0.000 0.511 203 R N -0.465 120.044 120.500 0.014 0.000 2.565 203 R HA 0.194 4.534 4.340 -0.000 0.000 0.347 203 R C 0.365 176.675 176.300 0.016 0.000 1.010 203 R CA 0.394 56.502 56.100 0.014 0.000 1.126 203 R CB 1.015 31.325 30.300 0.016 0.000 1.331 203 R HN 0.482 nan 8.270 nan 0.000 0.552 204 G N 0.300 109.110 108.800 0.016 0.000 2.136 204 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.242 204 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.242 204 G C 0.317 175.232 174.900 0.026 0.000 0.989 204 G CA -0.065 45.045 45.100 0.017 0.000 0.682 204 G HN 0.488 nan 8.290 nan 0.000 0.522 205 G N -0.651 108.168 108.800 0.032 0.000 2.528 205 G HA2 0.780 4.740 3.960 -0.000 0.000 0.289 205 G HA3 0.780 4.740 3.960 -0.000 0.000 0.289 205 G C 0.203 175.134 174.900 0.051 0.000 1.192 205 G CA 0.326 45.452 45.100 0.044 0.000 0.921 205 G HN 1.540 nan 8.290 nan 0.000 0.512 206 A N -0.179 122.683 122.820 0.070 0.000 2.305 206 A HA 0.699 5.019 4.320 -0.000 0.000 0.322 206 A C -0.337 177.310 177.584 0.103 0.000 1.187 206 A CA -0.576 51.522 52.037 0.101 0.000 0.825 206 A CB 0.645 19.738 19.000 0.155 0.000 1.164 206 A HN 0.548 nan 8.150 nan 0.000 0.498 207 I N 3.304 123.940 120.570 0.109 0.000 2.355 207 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 207 I C -0.806 175.402 176.117 0.152 0.000 0.999 207 I CA -0.180 61.180 61.300 0.100 0.000 1.163 207 I CB 1.378 39.416 38.000 0.064 0.000 1.316 207 I HN 0.506 nan 8.210 nan 0.000 0.454 208 I N 6.379 127.031 120.570 0.137 0.000 2.337 208 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 208 I C 0.234 176.414 176.117 0.104 0.000 1.041 208 I CA -0.335 61.055 61.300 0.150 0.000 1.199 208 I CB 0.952 38.989 38.000 0.063 0.000 1.370 208 I HN 0.603 nan 8.210 nan 0.000 0.470 209 E N 7.454 127.717 120.200 0.105 0.000 2.266 209 E HA 0.553 4.903 4.350 -0.000 0.000 0.277 209 E C -1.106 175.540 176.600 0.077 0.000 1.018 209 E CA -0.596 55.853 56.400 0.081 0.000 0.840 209 E CB 1.436 31.176 29.700 0.067 0.000 1.082 209 E HN 0.534 nan 8.360 nan 0.000 0.395 210 I N 4.572 125.186 120.570 0.074 0.000 2.439 210 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 210 I C -0.525 175.629 176.117 0.062 0.000 1.023 210 I CA -0.693 60.645 61.300 0.065 0.000 1.100 210 I CB 1.445 39.487 38.000 0.070 0.000 1.238 210 I HN 0.422 nan 8.210 nan 0.000 0.445 211 N N 7.474 126.205 118.700 0.051 0.000 2.647 211 N HA 0.255 4.995 4.740 -0.000 0.000 0.259 211 N C -2.630 172.903 175.510 0.040 0.000 1.098 211 N CA -1.121 51.957 53.050 0.046 0.000 0.984 211 N CB 3.167 41.682 38.487 0.047 0.000 1.683 211 N HN 0.032 nan 8.380 nan 0.000 0.501 212 P HA 0.008 nan 4.420 nan 0.000 0.218 212 P C -0.567 176.752 177.300 0.032 0.000 1.149 212 P CA 1.278 64.397 63.100 0.032 0.000 0.817 212 P CB 0.267 31.985 31.700 0.031 0.000 0.785 213 D N -1.393 119.027 120.400 0.034 0.000 2.440 213 D HA 0.203 4.843 4.640 -0.000 0.000 0.258 213 D C -0.110 176.209 176.300 0.033 0.000 1.092 213 D CA -0.612 53.408 54.000 0.033 0.000 1.016 213 D CB 0.456 41.277 40.800 0.035 0.000 1.141 213 D HN -0.038 nan 8.370 nan 0.000 0.552 214 E N -0.201 120.017 120.200 0.029 0.000 2.249 214 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 214 E C -0.818 175.799 176.600 0.029 0.000 1.016 214 E CA -0.496 55.920 56.400 0.027 0.000 0.830 214 E CB 0.722 30.436 29.700 0.023 0.000 1.081 214 E HN 0.468 nan 8.360 nan 0.000 0.395 215 T N 0.660 115.232 114.554 0.029 0.000 2.887 215 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 215 T C -2.254 172.462 174.700 0.026 0.000 1.087 215 T CA -1.936 60.183 62.100 0.030 0.000 1.009 215 T CB 1.471 70.360 68.868 0.034 0.000 1.203 215 T HN 0.195 nan 8.240 nan 0.000 0.518 216 P HA 0.059 nan 4.420 nan 0.000 0.229 216 P C 1.083 178.396 177.300 0.020 0.000 1.150 216 P CA 0.293 63.406 63.100 0.022 0.000 0.765 216 P CB 0.039 31.753 31.700 0.023 0.000 0.783 217 L N -1.971 119.266 121.223 0.023 0.000 2.357 217 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 217 L C 1.985 178.869 176.870 0.022 0.000 1.075 217 L CA 1.488 56.341 54.840 0.023 0.000 0.830 217 L CB -1.236 40.840 42.059 0.027 0.000 0.996 217 L HN -0.159 nan 8.230 nan 0.000 0.467 218 T N 1.780 116.348 114.554 0.024 0.000 2.592 218 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 218 T C -0.783 173.924 174.700 0.012 0.000 1.060 218 T CA 2.227 64.340 62.100 0.022 0.000 1.167 218 T CB -1.480 67.402 68.868 0.022 0.000 0.863 218 T HN 0.372 nan 8.240 nan 0.000 0.431 219 P HA 0.049 nan 4.420 nan 0.000 0.236 219 P C 1.127 178.423 177.300 -0.005 0.000 1.172 219 P CA 0.923 64.023 63.100 0.000 0.000 0.759 219 P CB -0.556 31.145 31.700 0.002 0.000 0.843 220 I N -5.514 115.056 120.570 -0.001 0.000 4.227 220 I HA 0.442 4.612 4.170 -0.000 0.000 0.334 220 I C 0.689 176.803 176.117 -0.005 0.000 1.341 220 I CA -0.601 60.697 61.300 -0.004 0.000 1.123 220 I CB 0.159 38.161 38.000 0.004 0.000 1.097 220 I HN -0.287 nan 8.210 nan 0.000 0.399 221 A N 1.547 124.368 122.820 0.002 0.000 2.440 221 A HA 0.199 4.519 4.320 -0.000 0.000 0.251 221 A C 0.323 177.888 177.584 -0.032 0.000 1.089 221 A CA 0.057 52.103 52.037 0.015 0.000 0.779 221 A CB 0.054 19.078 19.000 0.041 0.000 1.022 221 A HN 0.421 nan 8.150 nan 0.000 0.492 222 D N -0.297 120.078 120.400 -0.042 0.000 2.178 222 D HA 0.028 4.667 4.640 -0.000 0.000 0.202 222 D C -0.677 175.312 176.300 -0.519 0.000 0.974 222 D CA 1.913 55.756 54.000 -0.261 0.000 0.841 222 D CB -0.062 40.608 40.800 -0.216 0.000 0.953 222 D HN 0.609 nan 8.370 nan 0.000 0.478 223 Y N -0.778 119.527 120.300 0.007 0.000 2.354 223 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 223 Y C -0.516 175.390 175.900 0.010 0.000 1.011 223 Y CA -1.119 56.984 58.100 0.006 0.000 1.099 223 Y CB 2.079 40.541 38.460 0.003 0.000 1.179 223 Y HN -0.354 nan 8.280 nan 0.000 0.442 224 S N 4.954 120.732 115.700 0.130 0.000 2.528 224 S HA 0.526 4.996 4.470 -0.000 0.000 0.303 224 S C -0.983 173.665 174.600 0.080 0.000 1.123 224 S CA -0.595 57.657 58.200 0.087 0.000 1.138 224 S CB -0.246 62.984 63.200 0.049 0.000 0.984 224 S HN 0.629 nan 8.310 nan 0.000 0.474 225 L N 5.819 127.089 121.223 0.077 0.000 2.312 225 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 225 L C 0.668 177.563 176.870 0.043 0.000 1.091 225 L CA -0.622 54.251 54.840 0.056 0.000 0.846 225 L CB 0.218 42.303 42.059 0.043 0.000 1.219 225 L HN 0.347 nan 8.230 nan 0.000 0.439 226 R N 3.627 124.150 120.500 0.038 0.000 2.878 226 R HA 0.411 4.751 4.340 -0.000 0.000 0.239 226 R C 0.267 176.583 176.300 0.027 0.000 1.515 226 R CA -0.163 55.956 56.100 0.032 0.000 1.210 226 R CB 0.152 30.470 30.300 0.029 0.000 1.209 226 R HN 0.794 nan 8.270 nan 0.000 0.610 227 G N 0.477 109.292 108.800 0.027 0.000 2.550 227 G HA2 0.226 4.186 3.960 -0.000 0.000 0.293 227 G HA3 0.226 4.186 3.960 -0.000 0.000 0.293 227 G C -1.168 173.744 174.900 0.021 0.000 1.402 227 G CA -0.913 44.199 45.100 0.021 0.000 0.784 227 G HN 0.162 nan 8.290 nan 0.000 0.482 228 K N 0.280 120.689 120.400 0.015 0.000 2.401 228 K HA 0.368 4.688 4.320 -0.000 0.000 0.278 228 K C 1.355 177.961 176.600 0.010 0.000 1.018 228 K CA 0.400 56.695 56.287 0.014 0.000 0.981 228 K CB 1.569 34.074 32.500 0.009 0.000 0.933 228 K HN 0.530 nan 8.250 nan 0.000 0.477 229 A N 3.390 126.221 122.820 0.018 0.000 2.125 229 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 229 A C 2.005 179.588 177.584 -0.003 0.000 1.156 229 A CA 1.852 53.905 52.037 0.027 0.000 0.671 229 A CB -0.623 18.422 19.000 0.074 0.000 0.794 229 A HN 0.957 nan 8.150 nan 0.000 0.459 230 G N -0.441 108.351 108.800 -0.013 0.000 2.404 230 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 230 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 230 G C 1.414 176.296 174.900 -0.029 0.000 1.174 230 G CA 0.927 46.012 45.100 -0.024 0.000 0.780 230 G HN 0.484 nan 8.290 nan 0.000 0.537 231 E N 0.342 120.528 120.200 -0.023 0.000 2.086 231 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 231 E C 2.903 179.481 176.600 -0.038 0.000 0.975 231 E CA 0.363 56.747 56.400 -0.027 0.000 0.813 231 E CB -0.579 29.111 29.700 -0.015 0.000 0.768 231 E HN 0.293 nan 8.360 nan 0.000 0.457 232 V N 1.708 121.603 119.914 -0.031 0.000 2.261 232 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 232 V C 2.400 178.447 176.094 -0.077 0.000 1.047 232 V CA 1.465 63.743 62.300 -0.037 0.000 1.015 232 V CB -0.435 31.377 31.823 -0.019 0.000 0.642 232 V HN 0.234 nan 8.190 nan 0.000 0.446 233 M N -0.241 119.296 119.600 -0.106 0.000 2.279 233 M HA -0.147 4.332 4.480 -0.000 0.000 0.264 233 M C 1.884 178.080 176.300 -0.173 0.000 1.062 233 M CA 1.643 56.821 55.300 -0.202 0.000 1.099 233 M CB -1.298 31.133 32.600 -0.281 0.000 1.394 233 M HN 0.483 nan 8.290 nan 0.000 0.426 234 D N 0.049 120.380 120.400 -0.115 0.000 2.110 234 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 234 D C 1.798 178.025 176.300 -0.121 0.000 0.975 234 D CA 1.199 55.137 54.000 -0.103 0.000 0.839 234 D CB 0.209 40.965 40.800 -0.072 0.000 0.996 234 D HN 0.387 nan 8.370 nan 0.000 0.464 235 E N -0.347 119.785 120.200 -0.114 0.000 2.085 235 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 235 E C 2.036 178.536 176.600 -0.166 0.000 0.994 235 E CA 0.539 56.844 56.400 -0.158 0.000 0.801 235 E CB -0.094 29.551 29.700 -0.092 0.000 0.743 235 E HN 0.239 nan 8.360 nan 0.000 0.453 236 L N 0.654 121.826 121.223 -0.085 0.000 1.994 236 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 236 L C 2.253 179.076 176.870 -0.078 0.000 1.071 236 L CA 1.365 56.177 54.840 -0.046 0.000 0.745 236 L CB -0.344 41.664 42.059 -0.085 0.000 0.892 236 L HN -0.050 nan 8.230 nan 0.000 0.431 237 V N -0.227 119.611 119.914 -0.127 0.000 2.867 237 V HA -0.245 3.875 4.120 -0.000 0.000 0.260 237 V C 2.617 178.654 176.094 -0.096 0.000 1.099 237 V CA 1.572 63.800 62.300 -0.120 0.000 1.122 237 V CB -0.810 30.928 31.823 -0.141 0.000 0.708 237 V HN 0.438 nan 8.190 nan 0.000 0.490 238 R N -1.427 118.996 120.500 -0.129 0.000 2.057 238 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 238 R C 2.385 178.624 176.300 -0.103 0.000 1.136 238 R CA 0.940 56.955 56.100 -0.142 0.000 0.968 238 R CB -0.412 29.761 30.300 -0.212 0.000 0.863 238 R HN 0.507 nan 8.270 nan 0.000 0.433 239 H N 0.529 119.567 119.070 -0.054 0.000 2.319 239 H HA -0.118 4.438 4.556 0.000 0.000 0.297 239 H C 2.262 177.559 175.328 -0.052 0.000 1.097 239 H CA 1.582 57.601 56.048 -0.050 0.000 1.285 239 H CB -0.359 29.370 29.762 -0.055 0.000 1.368 239 H HN -0.031 nan 8.280 nan 0.000 0.495 240 V N 0.971 120.925 119.914 0.068 0.000 2.332 240 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 240 V C 2.760 178.851 176.094 -0.004 0.000 1.055 240 V CA 1.907 64.212 62.300 0.008 0.000 1.038 240 V CB -0.495 31.310 31.823 -0.029 0.000 0.651 240 V HN 0.318 nan 8.190 nan 0.000 0.450 241 R N 0.139 120.630 120.500 -0.015 0.000 2.096 241 R HA -0.254 4.086 4.340 -0.000 0.000 0.240 241 R C 2.440 178.736 176.300 -0.007 0.000 1.139 241 R CA 2.370 58.460 56.100 -0.018 0.000 0.952 241 R CB -0.279 30.005 30.300 -0.028 0.000 0.854 241 R HN 0.563 nan 8.270 nan 0.000 0.436 242 K N -0.096 120.306 120.400 0.004 0.000 1.965 242 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 242 K C 1.931 178.538 176.600 0.012 0.000 1.046 242 K CA 1.582 57.876 56.287 0.012 0.000 0.944 242 K CB -0.364 32.154 32.500 0.031 0.000 0.726 242 K HN 0.198 nan 8.250 nan 0.000 0.441 243 A N 1.219 124.050 122.820 0.019 0.000 2.093 243 A HA -0.155 4.165 4.320 -0.000 0.000 0.222 243 A C 1.720 179.303 177.584 -0.003 0.000 1.162 243 A CA 1.153 53.193 52.037 0.005 0.000 0.655 243 A CB -0.557 18.442 19.000 -0.002 0.000 0.805 243 A HN 0.420 nan 8.150 nan 0.000 0.461 244 L N 0.349 121.570 121.223 -0.004 0.000 2.855 244 L HA 0.143 4.483 4.340 -0.000 0.000 0.257 244 L C 0.064 176.931 176.870 -0.005 0.000 1.206 244 L CA 0.628 55.464 54.840 -0.007 0.000 1.042 244 L CB -0.611 41.441 42.059 -0.010 0.000 1.321 244 L HN 0.143 nan 8.230 nan 0.000 0.417 245 S N 0.443 116.141 115.700 -0.003 0.000 2.317 245 S HA 0.580 5.050 4.470 -0.000 0.000 0.144 245 S C -0.659 173.940 174.600 -0.002 0.000 1.660 245 S CA -0.446 57.752 58.200 -0.002 0.000 1.273 245 S CB 0.335 63.534 63.200 -0.001 0.000 1.330 245 S HN 0.087 nan 8.310 nan 0.000 0.395 246 L N 1.516 122.737 121.223 -0.003 0.000 2.592 246 L HA 0.554 4.894 4.340 -0.000 0.000 0.258 246 L C -1.300 175.569 176.870 -0.002 0.000 0.926 246 L CA -1.090 53.748 54.840 -0.003 0.000 0.885 246 L CB 1.968 44.025 42.059 -0.005 0.000 1.380 246 L HN 0.304 nan 8.230 nan 0.000 0.415 247 K N 3.027 123.426 120.400 -0.002 0.000 6.595 247 K HA -0.158 4.162 4.320 -0.000 0.000 0.817 247 K C -0.025 176.575 176.600 -0.000 0.000 2.257 247 K CA 0.933 57.220 56.287 -0.001 0.000 1.680 247 K CB -0.541 31.959 32.500 -0.001 0.000 2.220 247 K HN 0.743 nan 8.250 nan 0.000 0.275 248 L N 0.923 122.146 121.223 -0.000 0.000 3.737 248 L HA -0.357 3.983 4.340 -0.000 0.000 0.370 248 L C -0.064 176.806 176.870 0.000 0.000 0.709 248 L CA 2.979 57.819 54.840 0.000 0.000 2.983 248 L CB -1.318 40.742 42.059 0.001 0.000 0.704 248 L HN 0.905 nan 8.230 nan 0.000 0.728 249 N N 0.000 118.700 118.700 0.000 0.000 1.763 249 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 249 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 249 N CB 0.000 38.487 38.487 0.000 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667