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 3hrx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVLKERQDGV LVLTLNRPEK LNAITGELLD ALYAALKEGE EDREVRALLL DATA SEQUENCE TGAGRAFSAG QDLTEFGDRK PDYEAHLRRY NRVVEALSGL EKPLVVAVNG DATA SEQUENCE VAAGAGMSLA LWGDLRLAAV GASFTTAFVR IGLVPDSGLS FLLPRLVGLA DATA SEQUENCE KAQELLLLSP RLSAEEALAL GLVHRVVPAE KLMEEALSLA KELAQGPTRA DATA SEQUENCE YALTKKLLLE TYRLSLTEAL ALEAVLQGQA GQTQDHEEGV RAFREKRPPR DATA SEQUENCE FQGR 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 2.355 122.257 119.914 -0.020 0.000 2.447 2 V HA 0.525 4.645 4.120 -0.000 0.000 0.292 2 V C -0.974 175.111 176.094 -0.016 0.000 1.021 2 V CA -0.884 61.402 62.300 -0.024 0.000 0.850 2 V CB 1.482 33.295 31.823 -0.017 0.000 1.005 2 V HN 0.297 nan 8.190 nan 0.000 0.426 3 L N 5.928 127.140 121.223 -0.018 0.000 2.416 3 L HA 0.441 4.780 4.340 -0.000 0.000 0.272 3 L C 0.032 176.899 176.870 -0.005 0.000 1.161 3 L CA 0.523 55.357 54.840 -0.010 0.000 0.845 3 L CB 0.460 42.513 42.059 -0.010 0.000 1.119 3 L HN 0.576 nan 8.230 nan 0.000 0.464 4 K N 5.096 125.495 120.400 -0.002 0.000 2.413 4 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 4 K C -1.097 175.506 176.600 0.004 0.000 0.946 4 K CA -0.477 55.810 56.287 0.001 0.000 0.823 4 K CB 1.612 34.111 32.500 -0.001 0.000 1.109 4 K HN 0.620 nan 8.250 nan 0.000 0.427 5 E N 2.135 122.339 120.200 0.008 0.000 2.312 5 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 5 E C -0.880 175.727 176.600 0.012 0.000 0.894 5 E CA -1.013 55.392 56.400 0.010 0.000 0.773 5 E CB 2.574 32.281 29.700 0.012 0.000 1.241 5 E HN 0.240 nan 8.360 nan 0.000 0.432 6 R N 1.521 122.028 120.500 0.012 0.000 2.599 6 R HA 0.426 4.766 4.340 -0.000 0.000 0.295 6 R C -0.871 175.439 176.300 0.016 0.000 0.963 6 R CA -0.625 55.483 56.100 0.015 0.000 0.883 6 R CB 1.888 32.195 30.300 0.012 0.000 1.171 6 R HN 0.441 nan 8.270 nan 0.000 0.450 7 Q N 1.700 121.512 119.800 0.020 0.000 2.313 7 Q HA 0.102 4.442 4.340 -0.000 0.000 0.255 7 Q C -1.462 174.553 176.000 0.025 0.000 0.944 7 Q CA -0.615 55.200 55.803 0.021 0.000 0.881 7 Q CB 2.315 31.066 28.738 0.022 0.000 1.375 7 Q HN 0.647 nan 8.270 nan 0.000 0.422 8 D N 1.870 122.285 120.400 0.025 0.000 2.755 8 D HA -0.241 4.399 4.640 -0.000 0.000 0.227 8 D C 0.850 177.171 176.300 0.035 0.000 1.211 8 D CA 1.829 55.846 54.000 0.029 0.000 0.663 8 D CB -0.836 39.982 40.800 0.030 0.000 0.983 8 D HN 1.144 nan 8.370 nan 0.000 0.407 9 G N -1.923 106.897 108.800 0.033 0.000 2.184 9 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 9 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 9 G C 0.389 175.312 174.900 0.038 0.000 0.975 9 G CA 0.309 45.431 45.100 0.038 0.000 0.642 9 G HN 0.572 nan 8.290 nan 0.000 0.536 10 V N 1.338 121.272 119.914 0.034 0.000 2.394 10 V HA 0.658 4.778 4.120 -0.000 0.000 0.282 10 V C 0.253 176.363 176.094 0.027 0.000 1.031 10 V CA -0.735 61.585 62.300 0.033 0.000 0.881 10 V CB 1.650 33.493 31.823 0.034 0.000 0.982 10 V HN 0.442 nan 8.190 nan 0.000 0.451 11 L N 7.301 128.540 121.223 0.025 0.000 2.257 11 L HA 0.541 4.881 4.340 -0.000 0.000 0.290 11 L C -0.300 176.584 176.870 0.024 0.000 1.044 11 L CA 0.287 55.139 54.840 0.020 0.000 0.810 11 L CB 1.308 43.374 42.059 0.013 0.000 1.193 11 L HN 0.439 nan 8.230 nan 0.000 0.425 12 V N 7.025 126.953 119.914 0.024 0.000 2.364 12 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 12 V C 0.148 176.256 176.094 0.023 0.000 1.036 12 V CA -0.455 61.862 62.300 0.029 0.000 0.880 12 V CB 1.114 32.954 31.823 0.028 0.000 0.991 12 V HN 0.588 nan 8.190 nan 0.000 0.460 13 L N 4.786 126.026 121.223 0.029 0.000 2.313 13 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 13 L C 0.030 176.907 176.870 0.011 0.000 1.013 13 L CA -0.173 54.676 54.840 0.017 0.000 0.816 13 L CB 1.891 43.961 42.059 0.018 0.000 1.236 13 L HN 0.544 nan 8.230 nan 0.000 0.419 14 T N 4.127 118.676 114.554 -0.010 0.000 2.786 14 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 14 T C 0.061 174.720 174.700 -0.067 0.000 0.992 14 T CA -0.547 61.534 62.100 -0.031 0.000 0.954 14 T CB 1.133 69.990 68.868 -0.018 0.000 0.934 14 T HN 0.305 nan 8.240 nan 0.000 0.440 15 L N 3.957 125.102 121.223 -0.131 0.000 2.513 15 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 15 L C 0.984 177.787 176.870 -0.112 0.000 1.187 15 L CA 0.154 54.902 54.840 -0.153 0.000 0.895 15 L CB 0.020 41.911 42.059 -0.280 0.000 1.147 15 L HN 0.681 nan 8.230 nan 0.000 0.483 16 N N 4.328 122.981 118.700 -0.077 0.000 2.976 16 N HA 0.320 5.060 4.740 -0.000 0.000 0.255 16 N C -0.573 174.908 175.510 -0.049 0.000 1.312 16 N CA -0.433 52.584 53.050 -0.056 0.000 0.897 16 N CB 0.320 38.785 38.487 -0.038 0.000 1.184 16 N HN 0.583 nan 8.380 nan 0.000 0.497 17 R N 1.946 122.412 120.500 -0.056 0.000 2.533 17 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 17 R C -2.060 174.213 176.300 -0.046 0.000 1.303 17 R CA -0.860 55.212 56.100 -0.046 0.000 1.429 17 R CB 0.965 31.235 30.300 -0.048 0.000 1.361 17 R HN 0.381 nan 8.270 nan 0.000 0.745 18 P HA -0.274 nan 4.420 nan 0.000 0.216 18 P C 1.037 178.319 177.300 -0.029 0.000 1.154 18 P CA 1.598 64.677 63.100 -0.036 0.000 0.865 18 P CB 0.318 32.001 31.700 -0.028 0.000 0.789 19 E N 1.423 121.608 120.200 -0.025 0.000 2.204 19 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 19 E C 1.084 177.671 176.600 -0.022 0.000 0.990 19 E CA 1.267 57.654 56.400 -0.020 0.000 0.821 19 E CB -0.798 28.892 29.700 -0.016 0.000 0.750 19 E HN 0.349 nan 8.360 nan 0.000 0.477 20 K N 0.692 121.075 120.400 -0.027 0.000 2.514 20 K HA 0.316 4.636 4.320 -0.000 0.000 0.207 20 K C 0.033 176.612 176.600 -0.036 0.000 1.035 20 K CA -0.189 56.081 56.287 -0.029 0.000 1.113 20 K CB 0.317 32.800 32.500 -0.027 0.000 0.846 20 K HN -0.018 nan 8.250 nan 0.000 0.491 21 L N 1.395 122.595 121.223 -0.038 0.000 3.737 21 L HA -0.329 4.011 4.340 -0.000 0.000 0.418 21 L C -0.748 176.086 176.870 -0.061 0.000 1.216 21 L CA 0.018 54.831 54.840 -0.044 0.000 0.915 21 L CB -1.951 40.085 42.059 -0.038 0.000 1.834 21 L HN 0.568 nan 8.230 nan 0.000 0.943 22 N N -2.181 116.476 118.700 -0.070 0.000 2.716 22 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 22 N C 0.698 176.158 175.510 -0.084 0.000 1.033 22 N CA 1.246 54.239 53.050 -0.095 0.000 0.727 22 N CB -0.614 37.779 38.487 -0.157 0.000 0.950 22 N HN 0.721 nan 8.380 nan 0.000 0.541 23 A N 0.216 123.001 122.820 -0.059 0.000 2.531 23 A HA 0.273 4.593 4.320 -0.000 0.000 0.236 23 A C 0.938 178.493 177.584 -0.049 0.000 1.062 23 A CA 0.140 52.147 52.037 -0.049 0.000 0.760 23 A CB 0.281 19.258 19.000 -0.038 0.000 0.995 23 A HN 0.370 nan 8.150 nan 0.000 0.501 24 I N 2.396 122.942 120.570 -0.039 0.000 2.371 24 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 24 I C 0.835 176.926 176.117 -0.044 0.000 1.028 24 I CA 0.110 61.388 61.300 -0.038 0.000 1.345 24 I CB 0.990 38.986 38.000 -0.007 0.000 1.407 24 I HN 0.839 nan 8.210 nan 0.000 0.501 25 T N 1.074 115.586 114.554 -0.070 0.000 2.907 25 T HA 0.421 4.770 4.350 -0.000 0.000 0.290 25 T C 1.039 175.628 174.700 -0.185 0.000 1.066 25 T CA -0.371 61.683 62.100 -0.077 0.000 1.012 25 T CB 1.655 70.496 68.868 -0.044 0.000 1.184 25 T HN 0.602 nan 8.240 nan 0.000 0.522 26 G N -0.442 108.233 108.800 -0.208 0.000 2.432 26 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.219 26 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.219 26 G C 1.127 175.934 174.900 -0.155 0.000 1.135 26 G CA 0.979 45.816 45.100 -0.438 0.000 0.767 26 G HN 0.918 nan 8.290 nan 0.000 0.550 27 E N -0.313 119.855 120.200 -0.053 0.000 2.072 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 27 E C 2.374 178.962 176.600 -0.021 0.000 0.985 27 E CA 0.781 57.176 56.400 -0.008 0.000 0.801 27 E CB -0.180 29.519 29.700 -0.002 0.000 0.750 27 E HN 0.309 nan 8.360 nan 0.000 0.452 28 L N 0.962 122.154 121.223 -0.052 0.000 2.046 28 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 28 L C 2.166 179.013 176.870 -0.039 0.000 1.077 28 L CA 1.505 56.317 54.840 -0.046 0.000 0.747 28 L CB -0.359 41.664 42.059 -0.061 0.000 0.896 28 L HN 0.222 nan 8.230 nan 0.000 0.432 29 L N -0.835 120.332 121.223 -0.093 0.000 2.093 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 29 L C 2.205 179.120 176.870 0.075 0.000 1.085 29 L CA 1.216 56.022 54.840 -0.056 0.000 0.755 29 L CB -0.808 41.097 42.059 -0.257 0.000 0.904 29 L HN 0.297 nan 8.230 nan 0.000 0.435 30 D N 0.182 120.636 120.400 0.090 0.000 2.144 30 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 30 D C 2.214 178.600 176.300 0.144 0.000 0.978 30 D CA 1.428 55.519 54.000 0.151 0.000 0.833 30 D CB 0.117 40.994 40.800 0.128 0.000 0.961 30 D HN 0.312 nan 8.370 nan 0.000 0.470 31 A N 0.890 123.758 122.820 0.081 0.000 1.898 31 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 31 A C 2.137 179.755 177.584 0.057 0.000 1.181 31 A CA 0.790 52.861 52.037 0.058 0.000 0.620 31 A CB -0.572 18.442 19.000 0.024 0.000 0.819 31 A HN 0.219 nan 8.150 nan 0.000 0.442 32 L N -1.512 119.747 121.223 0.059 0.000 2.056 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 32 L C 2.270 179.178 176.870 0.064 0.000 1.078 32 L CA 2.325 57.194 54.840 0.048 0.000 0.749 32 L CB -1.024 41.061 42.059 0.044 0.000 0.901 32 L HN 0.529 nan 8.230 nan 0.000 0.433 33 Y N 0.144 120.448 120.300 0.007 0.000 2.181 33 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 33 Y C 2.360 178.261 175.900 0.001 0.000 1.146 33 Y CA 1.964 60.067 58.100 0.005 0.000 1.164 33 Y CB -0.426 38.045 38.460 0.019 0.000 0.982 33 Y HN 0.254 nan 8.280 nan 0.000 0.515 34 A N 0.517 123.381 122.820 0.072 0.000 1.902 34 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 34 A C 2.404 179.936 177.584 -0.086 0.000 1.181 34 A CA 1.909 53.943 52.037 -0.006 0.000 0.623 34 A CB -1.494 17.546 19.000 0.067 0.000 0.818 34 A HN 0.615 nan 8.150 nan 0.000 0.443 35 A N -0.326 122.461 122.820 -0.054 0.000 1.898 35 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 35 A C 2.164 179.694 177.584 -0.089 0.000 1.181 35 A CA 1.419 53.424 52.037 -0.053 0.000 0.620 35 A CB -0.589 18.396 19.000 -0.024 0.000 0.819 35 A HN 0.464 nan 8.150 nan 0.000 0.442 36 L N -0.752 120.394 121.223 -0.129 0.000 2.083 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 36 L C 2.627 179.370 176.870 -0.211 0.000 1.083 36 L CA 1.881 56.629 54.840 -0.152 0.000 0.752 36 L CB -0.390 41.570 42.059 -0.165 0.000 0.899 36 L HN 0.435 nan 8.230 nan 0.000 0.433 37 K N 0.264 120.461 120.400 -0.339 0.000 2.057 37 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 37 K C 2.100 178.606 176.600 -0.156 0.000 1.050 37 K CA 1.499 57.599 56.287 -0.311 0.000 0.935 37 K CB 0.026 32.277 32.500 -0.416 0.000 0.715 37 K HN 0.259 nan 8.250 nan 0.000 0.439 38 E N -0.600 119.527 120.200 -0.121 0.000 2.051 38 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 38 E C 1.898 178.467 176.600 -0.052 0.000 0.991 38 E CA 1.368 57.728 56.400 -0.067 0.000 0.799 38 E CB -0.216 29.456 29.700 -0.047 0.000 0.748 38 E HN 0.471 nan 8.360 nan 0.000 0.449 39 G N 0.772 109.539 108.800 -0.054 0.000 2.418 39 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 39 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 39 G C 1.489 176.370 174.900 -0.032 0.000 1.158 39 G CA 1.012 46.092 45.100 -0.033 0.000 0.771 39 G HN 0.332 nan 8.290 nan 0.000 0.545 40 E N 1.133 121.301 120.200 -0.053 0.000 2.085 40 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 40 E C 2.263 178.844 176.600 -0.032 0.000 0.994 40 E CA 1.655 58.028 56.400 -0.044 0.000 0.801 40 E CB -0.346 29.311 29.700 -0.071 0.000 0.743 40 E HN 0.606 nan 8.360 nan 0.000 0.453 41 E N 0.066 120.242 120.200 -0.040 0.000 2.285 41 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 41 E C 0.007 176.598 176.600 -0.015 0.000 0.997 41 E CA 0.414 56.798 56.400 -0.027 0.000 0.845 41 E CB 0.007 29.688 29.700 -0.031 0.000 0.782 41 E HN 0.201 nan 8.360 nan 0.000 0.491 42 D N 0.405 120.797 120.400 -0.014 0.000 2.344 42 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 42 D C 1.144 177.445 176.300 0.002 0.000 1.255 42 D CA 0.161 54.158 54.000 -0.005 0.000 0.894 42 D CB 0.734 41.532 40.800 -0.004 0.000 1.067 42 D HN 0.034 nan 8.370 nan 0.000 0.492 43 R N 3.727 124.229 120.500 0.005 0.000 2.159 43 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 43 R C 1.752 178.062 176.300 0.017 0.000 1.131 43 R CA 1.518 57.625 56.100 0.010 0.000 0.982 43 R CB -0.942 29.364 30.300 0.010 0.000 0.868 43 R HN 0.655 nan 8.270 nan 0.000 0.453 44 E N -0.260 119.949 120.200 0.015 0.000 2.482 44 E HA 0.063 4.412 4.350 -0.000 0.000 0.196 44 E C -0.359 176.256 176.600 0.024 0.000 1.047 44 E CA 0.112 56.524 56.400 0.020 0.000 0.869 44 E CB 0.405 30.115 29.700 0.016 0.000 0.836 44 E HN 0.341 nan 8.360 nan 0.000 0.520 45 V N 2.379 122.306 119.914 0.021 0.000 2.368 45 V HA 0.108 4.228 4.120 -0.000 0.000 0.266 45 V C 1.018 177.133 176.094 0.036 0.000 1.045 45 V CA -0.104 62.211 62.300 0.025 0.000 0.899 45 V CB 1.136 32.968 31.823 0.015 0.000 1.006 45 V HN 0.145 nan 8.190 nan 0.000 0.470 46 R N 3.054 123.584 120.500 0.050 0.000 2.308 46 R HA 0.546 4.886 4.340 -0.000 0.000 0.202 46 R C 0.311 176.661 176.300 0.085 0.000 0.898 46 R CA 0.468 56.612 56.100 0.072 0.000 1.046 46 R CB 0.976 31.328 30.300 0.086 0.000 1.026 46 R HN 0.697 nan 8.270 nan 0.000 0.512 47 A N 0.637 123.493 122.820 0.060 0.000 2.608 47 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 47 A C -1.759 175.846 177.584 0.035 0.000 1.066 47 A CA -0.652 51.413 52.037 0.047 0.000 0.676 47 A CB 1.173 20.199 19.000 0.043 0.000 1.277 47 A HN 0.035 nan 8.150 nan 0.000 0.413 48 L N 0.431 121.673 121.223 0.031 0.000 2.341 48 L HA 0.827 5.166 4.340 -0.000 0.000 0.267 48 L C -0.931 175.966 176.870 0.044 0.000 1.009 48 L CA -0.546 54.315 54.840 0.035 0.000 0.819 48 L CB 1.922 44.001 42.059 0.034 0.000 1.323 48 L HN 0.710 nan 8.230 nan 0.000 0.425 49 L N 2.969 124.223 121.223 0.052 0.000 2.406 49 L HA 0.715 5.055 4.340 -0.000 0.000 0.272 49 L C -1.723 175.200 176.870 0.088 0.000 0.980 49 L CA -0.459 54.422 54.840 0.068 0.000 0.831 49 L CB 1.656 43.749 42.059 0.057 0.000 1.253 49 L HN 0.511 nan 8.230 nan 0.000 0.406 50 L N 4.808 126.111 121.223 0.133 0.000 2.333 50 L HA 0.886 5.226 4.340 -0.000 0.000 0.280 50 L C -0.382 176.658 176.870 0.284 0.000 1.004 50 L CA 0.517 55.465 54.840 0.180 0.000 0.820 50 L CB 1.834 44.028 42.059 0.225 0.000 1.247 50 L HN 0.812 nan 8.230 nan 0.000 0.416 51 T N 2.341 117.024 114.554 0.214 0.000 2.731 51 T HA 0.812 5.162 4.350 -0.000 0.000 0.300 51 T C -0.843 173.858 174.700 0.001 0.000 1.283 51 T CA -0.129 62.135 62.100 0.273 0.000 1.005 51 T CB 1.361 70.336 68.868 0.180 0.000 1.420 51 T HN 0.857 nan 8.240 nan 0.000 0.503 52 G N 0.368 109.171 108.800 0.004 0.000 2.448 52 G HA2 0.704 4.664 3.960 -0.000 0.000 0.324 52 G HA3 0.704 4.664 3.960 -0.000 0.000 0.324 52 G C -0.661 174.210 174.900 -0.049 0.000 1.203 52 G CA -0.276 44.728 45.100 -0.160 0.000 0.954 52 G HN 0.915 nan 8.290 nan 0.000 0.480 53 A N 0.252 123.031 122.820 -0.068 0.000 2.316 53 A HA 0.908 5.227 4.320 -0.000 0.000 0.284 53 A C 1.066 178.631 177.584 -0.031 0.000 1.115 53 A CA 0.802 52.817 52.037 -0.035 0.000 0.812 53 A CB 0.307 19.285 19.000 -0.037 0.000 1.064 53 A HN 2.652 nan 8.150 nan 0.000 0.489 54 G N -0.266 108.524 108.800 -0.016 0.000 2.527 54 G HA2 0.195 4.155 3.960 -0.000 0.000 0.227 54 G HA3 0.195 4.155 3.960 -0.000 0.000 0.227 54 G C 0.824 175.719 174.900 -0.008 0.000 1.291 54 G CA 0.976 46.068 45.100 -0.014 0.000 0.904 54 G HN 1.856 nan 8.290 nan 0.000 0.577 55 R N -0.569 119.924 120.500 -0.011 0.000 2.193 55 R HA 0.737 5.077 4.340 -0.000 0.000 0.213 55 R C 1.521 177.817 176.300 -0.007 0.000 1.055 55 R CA 2.718 58.813 56.100 -0.009 0.000 0.995 55 R CB -0.589 29.703 30.300 -0.013 0.000 0.893 55 R HN 2.537 nan 8.270 nan 0.000 0.459 56 A N -2.009 120.807 122.820 -0.008 0.000 2.430 56 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 56 A C 0.354 177.957 177.584 0.032 0.000 1.124 56 A CA -0.504 51.536 52.037 0.006 0.000 0.766 56 A CB 0.764 19.756 19.000 -0.013 0.000 1.328 56 A HN 0.291 nan 8.150 nan 0.000 0.424 57 F N 1.236 121.140 119.950 -0.078 0.000 2.074 57 F HA 0.292 4.819 4.527 -0.000 0.000 0.293 57 F C 0.895 176.671 175.800 -0.040 0.000 1.116 57 F CA 1.869 59.835 58.000 -0.056 0.000 1.212 57 F CB 0.219 39.171 39.000 -0.080 0.000 0.998 57 F HN 0.652 nan 8.300 nan 0.000 0.471 58 S N -1.436 114.293 115.700 0.048 0.000 2.596 58 S HA 0.503 4.973 4.470 -0.000 0.000 0.305 58 S C -0.105 174.508 174.600 0.021 0.000 1.086 58 S CA -0.342 57.835 58.200 -0.038 0.000 0.909 58 S CB 0.607 63.746 63.200 -0.101 0.000 1.106 58 S HN 0.516 nan 8.310 nan 0.000 0.450 59 A N 2.877 125.682 122.820 -0.026 0.000 2.238 59 A HA 0.634 4.954 4.320 -0.000 0.000 0.208 59 A C 1.488 179.034 177.584 -0.063 0.000 1.177 59 A CA 1.068 53.080 52.037 -0.042 0.000 0.804 59 A CB -1.231 17.739 19.000 -0.049 0.000 0.823 59 A HN 2.356 nan 8.150 nan 0.000 0.482 60 G N -0.907 107.867 108.800 -0.045 0.000 2.582 60 G HA2 0.015 3.975 3.960 -0.000 0.000 0.222 60 G HA3 0.015 3.975 3.960 -0.000 0.000 0.222 60 G C -0.302 174.569 174.900 -0.048 0.000 1.311 60 G CA -0.177 44.885 45.100 -0.064 0.000 0.915 60 G HN 0.889 nan 8.290 nan 0.000 0.528 61 Q N 0.622 120.397 119.800 -0.043 0.000 2.283 61 Q HA 0.318 4.657 4.340 -0.000 0.000 0.301 61 Q C 0.247 176.230 176.000 -0.029 0.000 1.063 61 Q CA 0.707 56.502 55.803 -0.013 0.000 0.952 61 Q CB 0.565 29.319 28.738 0.026 0.000 1.166 61 Q HN 0.596 nan 8.270 nan 0.000 0.381 62 D N 4.269 124.656 120.400 -0.022 0.000 2.343 62 D HA 0.015 4.655 4.640 -0.000 0.000 0.255 62 D C 0.120 176.418 176.300 -0.002 0.000 1.187 62 D CA 0.051 54.040 54.000 -0.018 0.000 0.875 62 D CB 0.676 41.467 40.800 -0.015 0.000 1.136 62 D HN 0.743 nan 8.370 nan 0.000 0.469 63 L N 3.327 124.551 121.223 0.001 0.000 2.592 63 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 63 L C 2.405 179.324 176.870 0.081 0.000 1.127 63 L CA 0.154 55.012 54.840 0.031 0.000 0.884 63 L CB -0.366 41.684 42.059 -0.014 0.000 1.065 63 L HN 0.486 nan 8.230 nan 0.000 0.457 64 T N -2.513 112.072 114.554 0.052 0.000 2.665 64 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 64 T C 1.438 176.182 174.700 0.073 0.000 1.035 64 T CA 1.380 63.513 62.100 0.055 0.000 1.151 64 T CB -0.259 68.626 68.868 0.028 0.000 0.862 64 T HN 0.409 nan 8.240 nan 0.000 0.438 65 E N 0.216 120.457 120.200 0.070 0.000 2.511 65 E HA 0.171 4.521 4.350 -0.000 0.000 0.196 65 E C -0.004 176.644 176.600 0.081 0.000 1.066 65 E CA -0.407 56.027 56.400 0.056 0.000 0.871 65 E CB -0.161 29.559 29.700 0.034 0.000 0.863 65 E HN 0.557 nan 8.360 nan 0.000 0.520 66 F N 0.919 120.863 119.950 -0.011 0.000 2.529 66 F HA 0.222 4.749 4.527 -0.000 0.000 0.365 66 F C 1.494 177.300 175.800 0.010 0.000 1.102 66 F CA 1.480 59.482 58.000 0.003 0.000 1.271 66 F CB 0.725 39.743 39.000 0.031 0.000 1.120 66 F HN 0.121 nan 8.300 nan 0.000 0.579 67 G N 3.816 112.143 108.800 -0.788 0.000 2.258 67 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.233 67 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.233 67 G C 0.902 175.645 174.900 -0.262 0.000 1.006 67 G CA 0.386 45.177 45.100 -0.515 0.000 0.620 67 G HN 0.615 nan 8.290 nan 0.000 0.511 68 D N 0.852 121.144 120.400 -0.179 0.000 2.263 68 D HA 0.407 5.047 4.640 -0.000 0.000 0.208 68 D C 1.758 177.995 176.300 -0.105 0.000 0.971 68 D CA 2.523 56.462 54.000 -0.102 0.000 0.867 68 D CB -0.043 40.722 40.800 -0.058 0.000 0.929 68 D HN 1.198 nan 8.370 nan 0.000 0.492 69 R N -1.275 119.137 120.500 -0.147 0.000 2.789 69 R HA 0.665 5.005 4.340 -0.000 0.000 0.279 69 R C -0.869 175.351 176.300 -0.133 0.000 1.010 69 R CA -0.328 55.705 56.100 -0.111 0.000 0.855 69 R CB -0.261 29.999 30.300 -0.067 0.000 1.312 69 R HN 0.022 nan 8.270 nan 0.000 0.479 70 K N 1.823 122.177 120.400 -0.078 0.000 2.419 70 K HA 0.466 4.786 4.320 -0.000 0.000 0.282 70 K C -2.007 174.579 176.600 -0.024 0.000 1.056 70 K CA -0.545 55.713 56.287 -0.047 0.000 1.035 70 K CB -0.619 31.873 32.500 -0.014 0.000 0.921 70 K HN 0.599 nan 8.250 nan 0.000 0.472 71 P HA 0.068 nan 4.420 nan 0.000 0.260 71 P C -0.856 176.523 177.300 0.132 0.000 1.207 71 P CA 0.077 63.243 63.100 0.110 0.000 0.780 71 P CB 0.541 32.494 31.700 0.422 0.000 0.789 72 D N 2.696 123.106 120.400 0.017 0.000 2.551 72 D HA 0.093 4.733 4.640 -0.000 0.000 0.294 72 D C 0.333 176.672 176.300 0.065 0.000 1.201 72 D CA -0.495 53.548 54.000 0.071 0.000 0.941 72 D CB 0.136 40.961 40.800 0.041 0.000 0.995 72 D HN 0.220 nan 8.370 nan 0.000 0.502 73 Y N 0.683 121.047 120.300 0.107 0.000 2.352 73 Y HA -0.080 4.469 4.550 -0.000 0.000 0.292 73 Y C 2.334 178.316 175.900 0.137 0.000 1.136 73 Y CA 0.929 59.102 58.100 0.121 0.000 1.227 73 Y CB 0.165 38.675 38.460 0.084 0.000 0.991 73 Y HN 0.370 nan 8.280 nan 0.000 0.545 74 E N 0.097 120.436 120.200 0.232 0.000 2.047 74 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 74 E C 2.370 179.037 176.600 0.112 0.000 0.987 74 E CA 0.969 57.458 56.400 0.149 0.000 0.799 74 E CB -0.131 29.629 29.700 0.101 0.000 0.752 74 E HN 0.407 nan 8.360 nan 0.000 0.449 75 A N 1.188 124.063 122.820 0.093 0.000 1.902 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 75 A C 2.173 179.781 177.584 0.040 0.000 1.181 75 A CA 1.670 53.731 52.037 0.041 0.000 0.623 75 A CB -0.920 18.096 19.000 0.026 0.000 0.818 75 A HN 0.475 nan 8.150 nan 0.000 0.443 76 H N 0.183 119.265 119.070 0.019 0.000 2.293 76 H HA -0.063 4.492 4.556 -0.000 0.000 0.300 76 H C 1.936 177.346 175.328 0.137 0.000 1.082 76 H CA 2.063 58.157 56.048 0.077 0.000 1.308 76 H CB -0.276 29.526 29.762 0.066 0.000 1.375 76 H HN 0.409 nan 8.280 nan 0.000 0.495 77 L N 0.228 121.637 121.223 0.310 0.000 2.056 77 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 77 L C 3.084 179.996 176.870 0.070 0.000 1.078 77 L CA 1.001 55.984 54.840 0.239 0.000 0.749 77 L CB -0.327 41.873 42.059 0.235 0.000 0.901 77 L HN 0.185 nan 8.230 nan 0.000 0.433 78 R N -0.408 120.105 120.500 0.021 0.000 2.120 78 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 78 R C 2.401 178.621 176.300 -0.133 0.000 1.123 78 R CA 1.194 57.270 56.100 -0.040 0.000 0.975 78 R CB -0.259 30.020 30.300 -0.034 0.000 0.866 78 R HN 0.324 nan 8.270 nan 0.000 0.446 79 R N -0.245 120.111 120.500 -0.241 0.000 2.075 79 R HA -0.098 4.241 4.340 -0.000 0.000 0.226 79 R C 0.932 176.885 176.300 -0.577 0.000 1.114 79 R CA 1.264 57.078 56.100 -0.476 0.000 0.972 79 R CB 0.106 29.973 30.300 -0.721 0.000 0.869 79 R HN 0.203 nan 8.270 nan 0.000 0.437 80 Y N 0.169 120.349 120.300 -0.199 0.000 2.457 80 Y HA 0.209 4.759 4.550 -0.000 0.000 0.263 80 Y C 1.338 177.186 175.900 -0.087 0.000 1.164 80 Y CA -0.205 57.794 58.100 -0.168 0.000 1.274 80 Y CB 0.124 38.465 38.460 -0.198 0.000 1.097 80 Y HN 0.078 nan 8.280 nan 0.000 0.523 81 N N 1.006 119.727 118.700 0.035 0.000 2.443 81 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 81 N C 1.863 177.357 175.510 -0.026 0.000 1.037 81 N CA 0.819 53.882 53.050 0.021 0.000 0.896 81 N CB -0.167 38.322 38.487 0.004 0.000 0.959 81 N HN 0.548 nan 8.380 nan 0.000 0.442 82 R N -0.136 120.329 120.500 -0.059 0.000 2.193 82 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 82 R C 1.513 177.844 176.300 0.052 0.000 1.110 82 R CA 0.919 56.981 56.100 -0.064 0.000 0.988 82 R CB -0.531 29.640 30.300 -0.216 0.000 0.871 82 R HN -0.058 nan 8.270 nan 0.000 0.458 83 V N 1.048 121.007 119.914 0.074 0.000 2.379 83 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 83 V C 2.440 178.522 176.094 -0.020 0.000 1.044 83 V CA 1.443 63.832 62.300 0.148 0.000 1.036 83 V CB -0.106 31.801 31.823 0.139 0.000 0.664 83 V HN 0.187 nan 8.190 nan 0.000 0.453 84 V N -0.257 119.593 119.914 -0.107 0.000 2.343 84 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 84 V C 2.612 178.429 176.094 -0.462 0.000 1.051 84 V CA 1.735 63.818 62.300 -0.362 0.000 1.036 84 V CB -0.631 31.043 31.823 -0.247 0.000 0.654 84 V HN 0.540 nan 8.190 nan 0.000 0.451 85 E N 0.469 120.520 120.200 -0.248 0.000 2.058 85 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 85 E C 2.378 178.872 176.600 -0.176 0.000 0.997 85 E CA 1.667 57.943 56.400 -0.207 0.000 0.801 85 E CB -0.482 29.160 29.700 -0.095 0.000 0.746 85 E HN 0.585 nan 8.360 nan 0.000 0.450 86 A N 1.284 124.052 122.820 -0.086 0.000 1.877 86 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 86 A C 2.411 179.910 177.584 -0.141 0.000 1.186 86 A CA 1.033 53.026 52.037 -0.073 0.000 0.620 86 A CB -0.760 18.228 19.000 -0.021 0.000 0.822 86 A HN 0.163 nan 8.150 nan 0.000 0.443 87 L N 0.345 121.444 121.223 -0.207 0.000 1.989 87 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 87 L C 3.118 179.850 176.870 -0.231 0.000 1.071 87 L CA 1.970 56.680 54.840 -0.216 0.000 0.749 87 L CB -0.462 41.404 42.059 -0.322 0.000 0.890 87 L HN 0.648 nan 8.230 nan 0.000 0.431 88 S N -0.823 114.591 115.700 -0.477 0.000 2.419 88 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 88 S C 1.758 176.301 174.600 -0.094 0.000 1.016 88 S CA 0.964 58.968 58.200 -0.326 0.000 0.974 88 S CB -0.608 62.224 63.200 -0.613 0.000 0.786 88 S HN 0.451 nan 8.310 nan 0.000 0.492 89 G N 0.688 109.421 108.800 -0.112 0.000 3.042 89 G HA2 0.360 4.320 3.960 -0.000 0.000 0.212 89 G HA3 0.360 4.320 3.960 -0.000 0.000 0.212 89 G C 0.298 175.183 174.900 -0.024 0.000 1.166 89 G CA -0.586 44.485 45.100 -0.048 0.000 0.767 89 G HN 0.473 nan 8.290 nan 0.000 0.546 90 L N 1.199 122.407 121.223 -0.024 0.000 2.640 90 L HA 0.002 4.342 4.340 -0.000 0.000 0.280 90 L C 0.706 177.586 176.870 0.017 0.000 1.229 90 L CA 0.291 55.126 54.840 -0.007 0.000 0.919 90 L CB 0.541 42.602 42.059 0.004 0.000 1.168 90 L HN 0.249 nan 8.230 nan 0.000 0.496 91 E N 4.913 125.122 120.200 0.015 0.000 2.320 91 E HA 0.082 4.432 4.350 -0.000 0.000 0.234 91 E C -0.649 175.981 176.600 0.050 0.000 1.290 91 E CA -0.082 56.336 56.400 0.030 0.000 1.545 91 E CB 0.087 29.797 29.700 0.016 0.000 1.379 91 E HN 0.432 nan 8.360 nan 0.000 0.437 92 K N -0.729 119.708 120.400 0.061 0.000 2.587 92 K HA 0.369 4.689 4.320 -0.000 0.000 0.276 92 K C -3.228 173.408 176.600 0.061 0.000 0.956 92 K CA -2.029 54.310 56.287 0.086 0.000 0.857 92 K CB 1.381 33.919 32.500 0.064 0.000 1.431 92 K HN -0.234 nan 8.250 nan 0.000 0.420 93 P HA 0.060 nan 4.420 nan 0.000 0.271 93 P C -0.934 176.355 177.300 -0.018 0.000 1.216 93 P CA -0.435 62.627 63.100 -0.064 0.000 0.776 93 P CB 0.686 32.224 31.700 -0.269 0.000 0.881 94 L N 4.890 126.114 121.223 0.002 0.000 2.325 94 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 94 L C -0.972 175.922 176.870 0.040 0.000 1.004 94 L CA -0.674 54.191 54.840 0.041 0.000 0.823 94 L CB 1.728 43.839 42.059 0.086 0.000 1.236 94 L HN 0.072 nan 8.230 nan 0.000 0.415 95 V N 5.687 125.626 119.914 0.043 0.000 2.483 95 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 95 V C -0.333 175.813 176.094 0.086 0.000 1.035 95 V CA -0.651 61.677 62.300 0.046 0.000 0.896 95 V CB 1.870 33.710 31.823 0.028 0.000 0.986 95 V HN 0.556 nan 8.190 nan 0.000 0.447 96 V N 3.451 123.419 119.914 0.091 0.000 2.495 96 V HA 0.780 4.900 4.120 -0.000 0.000 0.298 96 V C 0.154 176.292 176.094 0.074 0.000 1.031 96 V CA -0.489 61.874 62.300 0.105 0.000 0.871 96 V CB 1.858 33.723 31.823 0.070 0.000 0.988 96 V HN 0.987 nan 8.190 nan 0.000 0.432 97 A N 4.809 127.695 122.820 0.109 0.000 2.328 97 A HA 0.702 5.022 4.320 -0.000 0.000 0.318 97 A C -0.633 177.006 177.584 0.092 0.000 1.347 97 A CA -0.444 51.647 52.037 0.091 0.000 0.842 97 A CB 0.930 19.993 19.000 0.104 0.000 1.148 97 A HN 0.665 nan 8.150 nan 0.000 0.499 98 V N 4.893 124.792 119.914 -0.025 0.000 2.356 98 V HA 0.052 4.172 4.120 -0.000 0.000 0.258 98 V C 1.173 177.267 176.094 -0.000 0.000 1.065 98 V CA -0.165 62.064 62.300 -0.119 0.000 0.935 98 V CB -0.068 31.601 31.823 -0.258 0.000 1.061 98 V HN 0.980 nan 8.190 nan 0.000 0.484 99 N N 3.874 122.633 118.700 0.099 0.000 2.463 99 N HA 0.092 4.832 4.740 -0.000 0.000 0.181 99 N C 0.661 176.181 175.510 0.017 0.000 1.078 99 N CA 0.964 54.051 53.050 0.062 0.000 0.902 99 N CB 1.244 39.782 38.487 0.085 0.000 0.970 99 N HN 0.647 nan 8.380 nan 0.000 0.451 100 G N 0.165 108.958 108.800 -0.010 0.000 2.704 100 G HA2 0.243 4.203 3.960 -0.000 0.000 0.118 100 G HA3 0.243 4.203 3.960 -0.000 0.000 0.118 100 G C -1.563 173.261 174.900 -0.126 0.000 1.197 100 G CA -0.305 44.763 45.100 -0.053 0.000 1.152 100 G HN -0.021 nan 8.290 nan 0.000 0.571 101 V N 1.715 121.577 119.914 -0.088 0.000 2.585 101 V HA 0.460 4.580 4.120 -0.000 0.000 0.296 101 V C 0.566 176.601 176.094 -0.099 0.000 1.035 101 V CA 0.737 62.965 62.300 -0.121 0.000 1.084 101 V CB 0.702 32.483 31.823 -0.070 0.000 0.953 101 V HN 1.261 nan 8.190 nan 0.000 0.483 102 A N 5.033 127.721 122.820 -0.220 0.000 2.410 102 A HA 0.869 5.189 4.320 -0.000 0.000 0.289 102 A C -0.199 177.342 177.584 -0.071 0.000 1.200 102 A CA -0.033 51.932 52.037 -0.120 0.000 0.751 102 A CB 1.129 19.887 19.000 -0.403 0.000 1.161 102 A HN 1.276 nan 8.150 nan 0.000 0.459 103 A N 1.720 124.530 122.820 -0.016 0.000 2.498 103 A HA 0.932 5.252 4.320 -0.000 0.000 0.298 103 A C 0.837 178.347 177.584 -0.123 0.000 1.075 103 A CA 0.231 52.233 52.037 -0.059 0.000 0.714 103 A CB 0.776 19.722 19.000 -0.089 0.000 1.299 103 A HN 2.722 nan 8.150 nan 0.000 0.407 104 G N 0.669 109.305 108.800 -0.275 0.000 2.611 104 G HA2 0.038 3.998 3.960 -0.000 0.000 0.301 104 G HA3 0.038 3.998 3.960 -0.000 0.000 0.301 104 G C 1.419 176.181 174.900 -0.231 0.000 1.233 104 G CA 1.691 46.347 45.100 -0.740 0.000 0.993 104 G HN 2.292 nan 8.290 nan 0.000 0.553 105 A N -0.048 122.717 122.820 -0.091 0.000 2.125 105 A HA 0.271 4.591 4.320 -0.000 0.000 0.219 105 A C 2.782 180.497 177.584 0.219 0.000 1.156 105 A CA 2.341 54.537 52.037 0.266 0.000 0.671 105 A CB -0.968 18.186 19.000 0.257 0.000 0.794 105 A HN 2.098 nan 8.150 nan 0.000 0.459 106 G N -0.709 108.173 108.800 0.136 0.000 2.403 106 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 106 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 106 G C 1.581 176.665 174.900 0.308 0.000 1.154 106 G CA 1.048 46.286 45.100 0.231 0.000 0.784 106 G HN 0.515 nan 8.290 nan 0.000 0.538 107 M N 0.816 120.538 119.600 0.202 0.000 2.200 107 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 107 M C 2.669 179.104 176.300 0.225 0.000 1.066 107 M CA 1.504 56.932 55.300 0.213 0.000 1.127 107 M CB 0.013 32.734 32.600 0.201 0.000 1.379 107 M HN 0.204 nan 8.290 nan 0.000 0.420 108 S N 1.230 117.094 115.700 0.273 0.000 2.353 108 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 108 S C 1.768 176.580 174.600 0.353 0.000 1.035 108 S CA 1.565 59.935 58.200 0.285 0.000 1.025 108 S CB -0.656 62.773 63.200 0.381 0.000 0.902 108 S HN 0.511 nan 8.310 nan 0.000 0.440 109 L N 1.107 122.583 121.223 0.421 0.000 2.046 109 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 109 L C 2.842 179.977 176.870 0.442 0.000 1.077 109 L CA 1.233 56.372 54.840 0.498 0.000 0.747 109 L CB -0.791 41.529 42.059 0.436 0.000 0.896 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 A N 0.131 123.132 122.820 0.302 0.000 1.933 110 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 110 A C 2.156 179.765 177.584 0.041 0.000 1.175 110 A CA 1.309 53.329 52.037 -0.029 0.000 0.628 110 A CB -0.682 18.071 19.000 -0.411 0.000 0.814 110 A HN 0.402 nan 8.150 nan 0.000 0.444 111 L N -2.637 118.603 121.223 0.029 0.000 2.551 111 L HA -0.119 4.220 4.340 -0.000 0.000 0.228 111 L C 1.919 178.693 176.870 -0.160 0.000 1.153 111 L CA 0.271 55.045 54.840 -0.109 0.000 0.851 111 L CB -0.369 41.572 42.059 -0.198 0.000 0.959 111 L HN 0.603 nan 8.230 nan 0.000 0.451 112 W N 0.596 121.952 121.300 0.094 0.000 3.047 112 W HA 0.098 4.758 4.660 -0.000 0.000 0.250 112 W C 1.675 178.245 176.519 0.085 0.000 1.314 112 W CA -0.250 57.153 57.345 0.097 0.000 1.540 112 W CB -0.032 29.490 29.460 0.103 0.000 1.127 112 W HN 0.039 nan 8.180 nan 0.000 0.679 113 G N 0.631 109.576 108.800 0.241 0.000 2.491 113 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.242 113 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.242 113 G C 0.523 175.515 174.900 0.153 0.000 1.266 113 G CA -0.264 44.944 45.100 0.181 0.000 0.844 113 G HN 0.035 nan 8.290 nan 0.000 0.571 114 D N -0.151 120.318 120.400 0.115 0.000 2.123 114 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 114 D C 0.718 177.042 176.300 0.041 0.000 0.976 114 D CA 0.997 55.040 54.000 0.072 0.000 0.831 114 D CB 0.225 41.025 40.800 -0.001 0.000 0.974 114 D HN 0.021 nan 8.370 nan 0.000 0.469 115 L N 0.931 122.158 121.223 0.006 0.000 2.362 115 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 115 L C -0.182 176.774 176.870 0.142 0.000 0.998 115 L CA -0.337 54.469 54.840 -0.057 0.000 0.820 115 L CB 2.111 44.068 42.059 -0.169 0.000 1.270 115 L HN -0.211 nan 8.230 nan 0.000 0.415 116 R N 3.559 124.282 120.500 0.372 0.000 2.561 116 R HA 0.781 5.121 4.340 -0.000 0.000 0.297 116 R C -1.326 175.055 176.300 0.136 0.000 0.969 116 R CA -0.863 55.343 56.100 0.176 0.000 0.879 116 R CB 2.360 32.702 30.300 0.069 0.000 1.178 116 R HN 0.269 nan 8.270 nan 0.000 0.445 117 L N 1.660 122.935 121.223 0.087 0.000 2.342 117 L HA 0.785 5.125 4.340 -0.000 0.000 0.271 117 L C -0.366 176.549 176.870 0.075 0.000 1.008 117 L CA -0.537 54.348 54.840 0.075 0.000 0.818 117 L CB 2.089 44.185 42.059 0.063 0.000 1.296 117 L HN 0.766 nan 8.230 nan 0.000 0.427 118 A N 1.322 124.192 122.820 0.083 0.000 2.386 118 A HA 0.939 5.259 4.320 -0.000 0.000 0.311 118 A C -0.570 177.051 177.584 0.062 0.000 1.068 118 A CA -0.449 51.646 52.037 0.097 0.000 0.743 118 A CB 1.439 20.561 19.000 0.202 0.000 1.258 118 A HN 0.797 nan 8.150 nan 0.000 0.429 119 A N 1.104 123.947 122.820 0.040 0.000 2.322 119 A HA 0.580 4.900 4.320 -0.000 0.000 0.269 119 A C 0.283 177.883 177.584 0.027 0.000 1.094 119 A CA -0.325 51.730 52.037 0.030 0.000 0.807 119 A CB 0.128 19.142 19.000 0.022 0.000 1.047 119 A HN 1.269 nan 8.150 nan 0.000 0.487 120 V N 1.449 121.377 119.914 0.023 0.000 2.673 120 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 120 V C 1.638 177.739 176.094 0.011 0.000 1.046 120 V CA 1.873 64.185 62.300 0.020 0.000 1.126 120 V CB 0.230 32.063 31.823 0.016 0.000 0.934 120 V HN 1.941 nan 8.190 nan 0.000 0.487 121 G N 3.196 112.001 108.800 0.009 0.000 2.217 121 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.246 121 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.246 121 G C 0.449 175.336 174.900 -0.021 0.000 0.990 121 G CA 0.217 45.315 45.100 -0.003 0.000 0.627 121 G HN 1.505 nan 8.290 nan 0.000 0.522 122 A N 0.007 122.811 122.820 -0.028 0.000 2.366 122 A HA 0.796 5.116 4.320 -0.000 0.000 0.249 122 A C 0.771 178.284 177.584 -0.120 0.000 1.084 122 A CA 1.167 53.144 52.037 -0.100 0.000 0.794 122 A CB 0.553 19.485 19.000 -0.113 0.000 1.034 122 A HN 2.074 nan 8.150 nan 0.000 0.491 123 S N -0.663 114.872 115.700 -0.275 0.000 2.588 123 S HA 0.797 5.267 4.470 -0.000 0.000 0.275 123 S C -1.121 173.206 174.600 -0.454 0.000 1.130 123 S CA -0.626 57.458 58.200 -0.193 0.000 0.855 123 S CB 1.096 64.245 63.200 -0.085 0.000 1.116 123 S HN 0.505 nan 8.310 nan 0.000 0.472 124 F N 0.599 120.529 119.950 -0.033 0.000 2.507 124 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 124 F C 0.033 175.816 175.800 -0.029 0.000 1.136 124 F CA -0.340 57.638 58.000 -0.037 0.000 0.930 124 F CB 2.695 41.663 39.000 -0.053 0.000 1.166 124 F HN 0.618 nan 8.300 nan 0.000 0.436 125 T N 0.462 115.077 114.554 0.101 0.000 2.890 125 T HA 0.169 4.519 4.350 -0.000 0.000 0.295 125 T C 0.980 175.705 174.700 0.040 0.000 0.993 125 T CA -0.608 61.523 62.100 0.051 0.000 0.979 125 T CB 1.521 70.386 68.868 -0.004 0.000 0.967 125 T HN 0.742 nan 8.240 nan 0.000 0.441 126 T N 1.107 115.701 114.554 0.066 0.000 2.720 126 T HA -0.129 4.220 4.350 -0.000 0.000 0.268 126 T C 2.183 176.890 174.700 0.011 0.000 1.037 126 T CA 1.481 63.645 62.100 0.108 0.000 1.144 126 T CB -0.543 68.412 68.868 0.145 0.000 0.864 126 T HN 1.230 nan 8.240 nan 0.000 0.444 127 A N 0.728 123.533 122.820 -0.025 0.000 3.310 127 A HA -0.296 4.024 4.320 -0.000 0.000 0.240 127 A C 1.541 179.065 177.584 -0.100 0.000 0.530 127 A CA 1.988 53.961 52.037 -0.108 0.000 1.129 127 A CB -2.516 16.357 19.000 -0.211 0.000 1.333 127 A HN 0.602 nan 8.150 nan 0.000 0.674 128 F N -0.581 119.362 119.950 -0.011 0.000 2.063 128 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 128 F C 2.499 178.270 175.800 -0.049 0.000 1.109 128 F CA 2.297 60.278 58.000 -0.031 0.000 1.212 128 F CB -0.775 38.211 39.000 -0.023 0.000 0.973 128 F HN 0.274 nan 8.300 nan 0.000 0.480 129 V N 0.674 120.686 119.914 0.163 0.000 2.568 129 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 129 V C 2.296 178.403 176.094 0.022 0.000 1.072 129 V CA 1.793 64.134 62.300 0.068 0.000 1.084 129 V CB -0.418 31.434 31.823 0.049 0.000 0.676 129 V HN 0.292 nan 8.190 nan 0.000 0.469 130 R N 0.279 120.784 120.500 0.008 0.000 2.193 130 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 130 R C 1.641 177.920 176.300 -0.034 0.000 1.110 130 R CA 1.771 57.860 56.100 -0.019 0.000 0.988 130 R CB -0.291 29.990 30.300 -0.033 0.000 0.871 130 R HN 0.766 nan 8.270 nan 0.000 0.458 131 I N -4.104 116.441 120.570 -0.041 0.000 3.762 131 I HA 0.434 4.604 4.170 -0.000 0.000 0.333 131 I C 0.427 176.500 176.117 -0.073 0.000 1.566 131 I CA -0.083 61.173 61.300 -0.074 0.000 1.129 131 I CB 0.807 38.738 38.000 -0.115 0.000 1.218 131 I HN 0.096 nan 8.210 nan 0.000 0.456 132 G N 1.917 110.693 108.800 -0.040 0.000 2.160 132 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 132 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 132 G C -0.130 174.735 174.900 -0.058 0.000 1.008 132 G CA 0.495 45.570 45.100 -0.042 0.000 0.724 132 G HN 0.473 nan 8.290 nan 0.000 0.514 133 L N -0.774 120.433 121.223 -0.028 0.000 2.304 133 L HA 0.834 5.174 4.340 -0.000 0.000 0.268 133 L C 1.080 177.940 176.870 -0.016 0.000 1.010 133 L CA -1.340 53.472 54.840 -0.047 0.000 0.813 133 L CB 1.709 43.770 42.059 0.003 0.000 1.315 133 L HN 0.197 nan 8.230 nan 0.000 0.445 134 V N -1.674 118.166 119.914 -0.124 0.000 3.096 134 V HA 0.602 4.722 4.120 -0.000 0.000 0.319 134 V C -2.472 173.323 176.094 -0.499 0.000 1.082 134 V CA -2.085 60.105 62.300 -0.183 0.000 1.022 134 V CB 1.003 32.733 31.823 -0.155 0.000 1.103 134 V HN 0.586 nan 8.190 nan 0.000 0.455 135 P HA 0.335 nan 4.420 nan 0.000 0.276 135 P C -1.418 175.434 177.300 -0.747 0.000 1.230 135 P CA 0.342 62.889 63.100 -0.920 0.000 0.776 135 P CB 1.042 32.569 31.700 -0.288 0.000 0.888 136 D N -0.714 119.131 120.400 -0.926 0.000 2.801 136 D HA 0.315 4.955 4.640 -0.000 0.000 0.277 136 D C -0.407 175.908 176.300 0.023 0.000 1.125 136 D CA -0.997 52.838 54.000 -0.276 0.000 1.102 136 D CB 0.006 40.719 40.800 -0.144 0.000 1.400 136 D HN 0.157 nan 8.370 nan 0.000 0.601 137 S N -1.461 114.327 115.700 0.145 0.000 3.587 137 S HA 0.057 4.527 4.470 -0.000 0.000 0.337 137 S C 1.257 176.078 174.600 0.369 0.000 1.119 137 S CA 1.503 59.856 58.200 0.255 0.000 0.976 137 S CB -1.870 61.521 63.200 0.320 0.000 0.922 137 S HN 1.739 nan 8.310 nan 0.000 0.503 138 G N -0.741 108.234 108.800 0.292 0.000 2.176 138 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 138 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 138 G C 0.598 175.646 174.900 0.247 0.000 0.979 138 G CA 0.529 45.867 45.100 0.397 0.000 0.641 138 G HN 0.868 nan 8.290 nan 0.000 0.530 139 L N 2.256 123.572 121.223 0.155 0.000 2.083 139 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 139 L C 2.948 179.835 176.870 0.029 0.000 1.083 139 L CA 3.263 58.144 54.840 0.069 0.000 0.752 139 L CB -0.576 41.547 42.059 0.106 0.000 0.899 139 L HN 0.801 nan 8.230 nan 0.000 0.433 140 S N -1.783 113.935 115.700 0.030 0.000 2.447 140 S HA -0.200 4.269 4.470 -0.000 0.000 0.233 140 S C 1.958 176.584 174.600 0.043 0.000 1.006 140 S CA 1.020 59.225 58.200 0.009 0.000 0.957 140 S CB -0.978 62.220 63.200 -0.004 0.000 0.773 140 S HN 0.491 nan 8.310 nan 0.000 0.507 141 F N 1.674 121.593 119.950 -0.052 0.000 2.188 141 F HA 0.349 4.876 4.527 -0.000 0.000 0.289 141 F C 1.886 177.599 175.800 -0.145 0.000 1.082 141 F CA 0.666 58.631 58.000 -0.058 0.000 1.282 141 F CB -0.229 38.800 39.000 0.047 0.000 1.060 141 F HN 0.110 nan 8.300 nan 0.000 0.493 142 L N -0.323 120.942 121.223 0.070 0.000 2.044 142 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 142 L C 2.397 179.136 176.870 -0.218 0.000 1.075 142 L CA 0.733 55.467 54.840 -0.177 0.000 0.747 142 L CB -0.786 41.030 42.059 -0.406 0.000 0.903 142 L HN 0.249 nan 8.230 nan 0.000 0.435 143 L N 0.715 121.842 121.223 -0.161 0.000 1.971 143 L HA -0.153 4.186 4.340 -0.000 0.000 0.215 143 L C -0.411 176.355 176.870 -0.173 0.000 1.072 143 L CA 2.380 57.130 54.840 -0.149 0.000 0.758 143 L CB -1.620 40.384 42.059 -0.093 0.000 0.889 143 L HN 0.069 nan 8.230 nan 0.000 0.433 144 P HA -0.153 nan 4.420 nan 0.000 0.215 144 P C 1.492 178.633 177.300 -0.265 0.000 1.153 144 P CA 1.635 64.607 63.100 -0.214 0.000 0.853 144 P CB -0.078 31.480 31.700 -0.236 0.000 0.788 145 R N -0.809 119.475 120.500 -0.359 0.000 2.075 145 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 145 R C 2.329 178.525 176.300 -0.174 0.000 1.126 145 R CA 1.115 56.993 56.100 -0.370 0.000 0.963 145 R CB -0.950 29.066 30.300 -0.473 0.000 0.858 145 R HN 0.236 nan 8.270 nan 0.000 0.435 146 L N 0.088 121.206 121.223 -0.176 0.000 2.095 146 L HA -0.056 4.283 4.340 -0.000 0.000 0.204 146 L C 2.039 178.826 176.870 -0.139 0.000 1.080 146 L CA 0.803 55.556 54.840 -0.146 0.000 0.759 146 L CB -0.060 41.888 42.059 -0.185 0.000 0.914 146 L HN 0.147 nan 8.230 nan 0.000 0.439 147 V N -4.238 115.591 119.914 -0.143 0.000 3.477 147 V HA 0.604 4.724 4.120 -0.000 0.000 0.297 147 V C 0.657 176.691 176.094 -0.101 0.000 1.433 147 V CA 0.049 62.275 62.300 -0.124 0.000 1.052 147 V CB -0.261 31.483 31.823 -0.131 0.000 0.895 147 V HN 0.376 nan 8.190 nan 0.000 0.438 148 G N 0.501 109.235 108.800 -0.109 0.000 2.675 148 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 148 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 148 G C -0.354 174.486 174.900 -0.099 0.000 1.215 148 G CA -0.114 44.929 45.100 -0.095 0.000 0.777 148 G HN 0.710 nan 8.290 nan 0.000 0.638 149 L N 1.766 122.932 121.223 -0.095 0.000 2.046 149 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 149 L C 3.090 179.921 176.870 -0.066 0.000 1.077 149 L CA 3.431 58.218 54.840 -0.087 0.000 0.747 149 L CB -1.001 41.010 42.059 -0.080 0.000 0.896 149 L HN 1.608 nan 8.230 nan 0.000 0.432 150 A N -0.473 122.314 122.820 -0.056 0.000 1.873 150 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 150 A C 2.249 179.806 177.584 -0.046 0.000 1.193 150 A CA 2.025 54.035 52.037 -0.045 0.000 0.629 150 A CB -0.553 18.424 19.000 -0.039 0.000 0.826 150 A HN 0.405 nan 8.150 nan 0.000 0.447 151 K N -0.218 120.150 120.400 -0.053 0.000 2.097 151 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 151 K C 2.251 178.818 176.600 -0.055 0.000 1.050 151 K CA 1.239 57.493 56.287 -0.054 0.000 0.938 151 K CB -0.934 31.527 32.500 -0.065 0.000 0.718 151 K HN 0.463 nan 8.250 nan 0.000 0.442 152 A N 1.774 124.555 122.820 -0.066 0.000 1.908 152 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 152 A C 2.234 179.792 177.584 -0.044 0.000 1.181 152 A CA 1.583 53.582 52.037 -0.064 0.000 0.627 152 A CB -0.506 18.443 19.000 -0.085 0.000 0.818 152 A HN 0.399 nan 8.150 nan 0.000 0.445 153 Q N -0.902 118.872 119.800 -0.044 0.000 2.030 153 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 153 Q C 2.201 178.187 176.000 -0.023 0.000 0.986 153 Q CA 1.837 57.620 55.803 -0.033 0.000 0.843 153 Q CB -0.232 28.486 28.738 -0.033 0.000 0.904 153 Q HN 0.877 nan 8.270 nan 0.000 0.420 154 E N 0.381 120.566 120.200 -0.024 0.000 2.051 154 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 154 E C 1.853 178.446 176.600 -0.010 0.000 0.991 154 E CA 0.798 57.188 56.400 -0.017 0.000 0.799 154 E CB 0.078 29.766 29.700 -0.021 0.000 0.748 154 E HN 0.150 nan 8.360 nan 0.000 0.449 155 L N 0.720 121.935 121.223 -0.013 0.000 2.083 155 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 155 L C 2.327 179.207 176.870 0.018 0.000 1.083 155 L CA 1.393 56.232 54.840 -0.001 0.000 0.752 155 L CB -0.550 41.502 42.059 -0.010 0.000 0.899 155 L HN 0.266 nan 8.230 nan 0.000 0.433 156 L N -1.894 119.337 121.223 0.013 0.000 2.095 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 156 L C 2.290 179.176 176.870 0.027 0.000 1.080 156 L CA 0.782 55.641 54.840 0.031 0.000 0.759 156 L CB -0.336 41.730 42.059 0.013 0.000 0.914 156 L HN 0.204 nan 8.230 nan 0.000 0.439 157 L N -0.736 120.492 121.223 0.009 0.000 2.131 157 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 157 L C 2.130 179.005 176.870 0.007 0.000 1.087 157 L CA 0.920 55.763 54.840 0.005 0.000 0.767 157 L CB -0.153 41.904 42.059 -0.004 0.000 0.917 157 L HN 0.255 nan 8.230 nan 0.000 0.441 158 L N -1.731 119.495 121.223 0.006 0.000 2.513 158 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 158 L C 1.263 178.138 176.870 0.008 0.000 1.096 158 L CA -0.077 54.765 54.840 0.004 0.000 0.857 158 L CB 0.172 42.230 42.059 -0.000 0.000 1.026 158 L HN 0.208 nan 8.230 nan 0.000 0.469 159 S N 1.073 116.783 115.700 0.017 0.000 3.447 159 S HA -0.085 4.385 4.470 -0.000 0.000 0.371 159 S C -1.819 172.789 174.600 0.014 0.000 0.951 159 S CA -0.406 57.807 58.200 0.021 0.000 1.269 159 S CB -0.914 62.299 63.200 0.021 0.000 0.919 159 S HN 0.255 nan 8.310 nan 0.000 0.516 160 P HA 0.208 nan 4.420 nan 0.000 0.274 160 P C -0.286 177.026 177.300 0.020 0.000 1.246 160 P CA -0.549 62.558 63.100 0.011 0.000 0.795 160 P CB 0.491 32.196 31.700 0.008 0.000 1.006 161 R N 2.087 122.597 120.500 0.017 0.000 2.205 161 R HA 0.342 4.682 4.340 -0.000 0.000 0.342 161 R C -0.341 175.982 176.300 0.039 0.000 1.058 161 R CA -0.477 55.637 56.100 0.023 0.000 0.904 161 R CB -0.464 29.840 30.300 0.007 0.000 1.089 161 R HN 0.463 nan 8.270 nan 0.000 0.471 162 L N 3.892 125.160 121.223 0.075 0.000 2.326 162 L HA 0.239 4.578 4.340 -0.000 0.000 0.278 162 L C 0.811 177.753 176.870 0.120 0.000 1.092 162 L CA -0.463 54.432 54.840 0.091 0.000 0.810 162 L CB 1.506 43.629 42.059 0.106 0.000 1.153 162 L HN 0.731 nan 8.230 nan 0.000 0.439 163 S N 1.913 117.662 115.700 0.081 0.000 2.624 163 S HA 0.359 4.829 4.470 -0.000 0.000 0.263 163 S C 1.113 175.790 174.600 0.128 0.000 1.287 163 S CA -0.147 58.099 58.200 0.077 0.000 0.990 163 S CB 1.539 64.764 63.200 0.041 0.000 0.950 163 S HN 0.685 nan 8.310 nan 0.000 0.561 164 A N 0.690 123.580 122.820 0.117 0.000 1.933 164 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 164 A C 1.981 179.611 177.584 0.076 0.000 1.175 164 A CA 1.680 53.808 52.037 0.150 0.000 0.628 164 A CB -1.169 17.893 19.000 0.104 0.000 0.814 164 A HN 0.867 nan 8.150 nan 0.000 0.444 165 E N 0.389 120.615 120.200 0.043 0.000 2.072 165 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 165 E C 1.901 178.499 176.600 -0.003 0.000 0.985 165 E CA 1.516 57.925 56.400 0.015 0.000 0.801 165 E CB -0.290 29.417 29.700 0.012 0.000 0.750 165 E HN 0.771 nan 8.360 nan 0.000 0.452 166 E N 0.377 120.579 120.200 0.004 0.000 2.072 166 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 166 E C 2.068 178.634 176.600 -0.057 0.000 0.985 166 E CA 0.899 57.288 56.400 -0.017 0.000 0.801 166 E CB -0.174 29.525 29.700 -0.002 0.000 0.750 166 E HN 0.268 nan 8.360 nan 0.000 0.452 167 A N 1.428 124.210 122.820 -0.063 0.000 1.933 167 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 167 A C 2.187 179.644 177.584 -0.211 0.000 1.175 167 A CA 1.045 52.955 52.037 -0.212 0.000 0.628 167 A CB -0.512 18.291 19.000 -0.329 0.000 0.814 167 A HN 0.222 nan 8.150 nan 0.000 0.444 168 L N -0.233 120.918 121.223 -0.120 0.000 2.046 168 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 168 L C 2.658 179.467 176.870 -0.101 0.000 1.077 168 L CA 2.225 57.002 54.840 -0.105 0.000 0.747 168 L CB -0.772 41.259 42.059 -0.046 0.000 0.896 168 L HN 0.332 nan 8.230 nan 0.000 0.432 169 A N -0.628 122.145 122.820 -0.078 0.000 1.933 169 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 169 A C 2.222 179.753 177.584 -0.087 0.000 1.175 169 A CA 1.949 53.946 52.037 -0.067 0.000 0.628 169 A CB -0.850 18.120 19.000 -0.049 0.000 0.814 169 A HN 0.515 nan 8.150 nan 0.000 0.444 170 L N -1.943 119.210 121.223 -0.116 0.000 2.313 170 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 170 L C 1.840 178.613 176.870 -0.162 0.000 1.119 170 L CA 0.761 55.522 54.840 -0.131 0.000 0.809 170 L CB -0.295 41.676 42.059 -0.146 0.000 0.933 170 L HN 0.618 nan 8.230 nan 0.000 0.449 171 G N -0.698 107.980 108.800 -0.204 0.000 2.179 171 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 171 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 171 G C 0.800 175.485 174.900 -0.359 0.000 0.990 171 G CA 0.112 45.060 45.100 -0.254 0.000 0.646 171 G HN 0.218 nan 8.290 nan 0.000 0.517 172 L N -0.038 120.952 121.223 -0.390 0.000 2.131 172 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 172 L C 1.544 178.093 176.870 -0.535 0.000 1.092 172 L CA 1.754 56.282 54.840 -0.520 0.000 0.759 172 L CB -0.314 41.284 42.059 -0.768 0.000 0.903 172 L HN 0.549 nan 8.230 nan 0.000 0.435 173 V N -6.067 113.573 119.914 -0.456 0.000 3.078 173 V HA 0.296 4.416 4.120 -0.000 0.000 0.311 173 V C 0.172 176.067 176.094 -0.332 0.000 1.138 173 V CA -0.826 61.279 62.300 -0.326 0.000 1.007 173 V CB 1.635 33.372 31.823 -0.143 0.000 1.045 173 V HN 0.056 nan 8.190 nan 0.000 0.432 174 H N 0.804 119.838 119.070 -0.059 0.000 2.595 174 H HA 0.503 5.059 4.556 -0.000 0.000 0.265 174 H C 0.497 175.809 175.328 -0.026 0.000 0.953 174 H CA 0.341 56.364 56.048 -0.042 0.000 1.197 174 H CB 0.474 30.215 29.762 -0.034 0.000 1.438 174 H HN 0.549 nan 8.280 nan 0.000 0.531 175 R N -0.114 120.437 120.500 0.084 0.000 2.680 175 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 175 R C -1.800 174.526 176.300 0.043 0.000 1.026 175 R CA -0.762 55.371 56.100 0.056 0.000 0.889 175 R CB 2.935 33.270 30.300 0.060 0.000 1.241 175 R HN -0.151 nan 8.270 nan 0.000 0.463 176 V N 2.635 122.570 119.914 0.035 0.000 2.588 176 V HA 0.624 4.743 4.120 -0.000 0.000 0.304 176 V C -0.460 175.653 176.094 0.032 0.000 1.042 176 V CA -0.654 61.669 62.300 0.037 0.000 0.877 176 V CB 1.865 33.708 31.823 0.032 0.000 0.996 176 V HN 0.610 nan 8.190 nan 0.000 0.425 177 V N 3.095 123.029 119.914 0.033 0.000 3.130 177 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 177 V C -2.958 173.151 176.094 0.025 0.000 1.158 177 V CA -3.058 59.258 62.300 0.028 0.000 1.029 177 V CB 2.157 33.997 31.823 0.029 0.000 1.057 177 V HN 0.623 nan 8.190 nan 0.000 0.436 178 P HA 0.184 nan 4.420 nan 0.000 0.265 178 P C 0.850 178.161 177.300 0.019 0.000 1.187 178 P CA 0.908 64.019 63.100 0.018 0.000 0.766 178 P CB 0.840 32.549 31.700 0.016 0.000 0.820 179 A N 4.612 127.442 122.820 0.017 0.000 1.917 179 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 179 A C 1.711 179.306 177.584 0.019 0.000 1.182 179 A CA 1.715 53.763 52.037 0.018 0.000 0.633 179 A CB -0.952 18.056 19.000 0.013 0.000 0.819 179 A HN 0.674 nan 8.150 nan 0.000 0.448 180 E N 0.130 120.339 120.200 0.016 0.000 2.478 180 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 180 E C 0.931 177.542 176.600 0.018 0.000 1.046 180 E CA 1.123 57.532 56.400 0.016 0.000 0.870 180 E CB -0.197 29.511 29.700 0.013 0.000 0.818 180 E HN 0.710 nan 8.360 nan 0.000 0.527 181 K N 0.001 120.413 120.400 0.020 0.000 2.402 181 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 181 K C 1.652 178.267 176.600 0.026 0.000 1.056 181 K CA -0.201 56.099 56.287 0.021 0.000 1.069 181 K CB 0.316 32.828 32.500 0.020 0.000 0.888 181 K HN -0.068 nan 8.250 nan 0.000 0.546 182 L N 1.263 122.503 121.223 0.029 0.000 1.971 182 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 182 L C 1.929 178.822 176.870 0.039 0.000 1.072 182 L CA 1.959 56.820 54.840 0.036 0.000 0.758 182 L CB -0.264 41.819 42.059 0.040 0.000 0.889 182 L HN 0.164 nan 8.230 nan 0.000 0.433 183 M N -0.728 118.894 119.600 0.038 0.000 2.213 183 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 183 M C 2.234 178.554 176.300 0.033 0.000 1.062 183 M CA 1.584 56.908 55.300 0.039 0.000 1.105 183 M CB -1.278 31.344 32.600 0.036 0.000 1.385 183 M HN 0.513 nan 8.290 nan 0.000 0.417 184 E N 0.265 120.482 120.200 0.028 0.000 2.047 184 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 184 E C 1.768 178.384 176.600 0.026 0.000 0.987 184 E CA 1.048 57.463 56.400 0.025 0.000 0.799 184 E CB 0.270 29.983 29.700 0.022 0.000 0.752 184 E HN 0.352 nan 8.360 nan 0.000 0.449 185 E N 0.365 120.582 120.200 0.027 0.000 2.047 185 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 185 E C 1.993 178.610 176.600 0.029 0.000 0.987 185 E CA 1.045 57.462 56.400 0.027 0.000 0.799 185 E CB -0.374 29.343 29.700 0.028 0.000 0.752 185 E HN 0.359 nan 8.360 nan 0.000 0.449 186 A N 1.311 124.152 122.820 0.034 0.000 1.902 186 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 186 A C 2.256 179.860 177.584 0.033 0.000 1.181 186 A CA 1.314 53.373 52.037 0.037 0.000 0.623 186 A CB -0.608 18.422 19.000 0.049 0.000 0.818 186 A HN 0.233 nan 8.150 nan 0.000 0.443 187 L N -0.277 120.967 121.223 0.033 0.000 2.093 187 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 187 L C 2.599 179.486 176.870 0.028 0.000 1.085 187 L CA 2.396 57.255 54.840 0.031 0.000 0.755 187 L CB -0.702 41.376 42.059 0.030 0.000 0.904 187 L HN 0.361 nan 8.230 nan 0.000 0.435 188 S N -0.964 114.752 115.700 0.027 0.000 2.368 188 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 188 S C 2.021 176.636 174.600 0.025 0.000 1.030 188 S CA 1.622 59.837 58.200 0.026 0.000 0.999 188 S CB -0.499 62.715 63.200 0.024 0.000 0.844 188 S HN 0.440 nan 8.310 nan 0.000 0.459 189 L N 1.888 123.123 121.223 0.020 0.000 2.017 189 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 189 L C 2.519 179.394 176.870 0.008 0.000 1.073 189 L CA 2.172 57.018 54.840 0.010 0.000 0.745 189 L CB -1.333 40.726 42.059 -0.000 0.000 0.894 189 L HN 0.321 nan 8.230 nan 0.000 0.432 190 A N -0.528 122.301 122.820 0.014 0.000 1.908 190 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 190 A C 2.335 179.938 177.584 0.032 0.000 1.181 190 A CA 2.086 54.132 52.037 0.016 0.000 0.627 190 A CB -0.564 18.451 19.000 0.025 0.000 0.818 190 A HN 0.530 nan 8.150 nan 0.000 0.445 191 K N -0.412 120.010 120.400 0.037 0.000 2.097 191 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 191 K C 1.958 178.595 176.600 0.060 0.000 1.049 191 K CA 1.529 57.844 56.287 0.046 0.000 0.933 191 K CB -0.167 32.356 32.500 0.039 0.000 0.717 191 K HN 0.644 nan 8.250 nan 0.000 0.442 192 E N 0.883 121.117 120.200 0.057 0.000 2.051 192 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 192 E C 2.051 178.720 176.600 0.115 0.000 0.991 192 E CA 0.921 57.367 56.400 0.076 0.000 0.799 192 E CB -0.091 29.644 29.700 0.060 0.000 0.748 192 E HN 0.217 nan 8.360 nan 0.000 0.449 193 L N 0.579 121.853 121.223 0.085 0.000 2.131 193 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 193 L C 2.444 179.445 176.870 0.218 0.000 1.092 193 L CA 0.840 55.751 54.840 0.119 0.000 0.759 193 L CB -0.376 41.647 42.059 -0.061 0.000 0.903 193 L HN 0.131 nan 8.230 nan 0.000 0.435 194 A N -1.185 121.716 122.820 0.135 0.000 2.216 194 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 194 A C 2.031 179.698 177.584 0.137 0.000 1.160 194 A CA 0.970 53.084 52.037 0.127 0.000 0.725 194 A CB -0.137 18.912 19.000 0.082 0.000 0.784 194 A HN 0.380 nan 8.150 nan 0.000 0.472 195 Q N -0.547 119.348 119.800 0.159 0.000 2.319 195 Q HA 0.143 4.483 4.340 -0.000 0.000 0.209 195 Q C 1.058 177.205 176.000 0.245 0.000 0.884 195 Q CA 0.596 56.496 55.803 0.163 0.000 0.938 195 Q CB 0.244 29.059 28.738 0.129 0.000 1.098 195 Q HN 0.555 nan 8.270 nan 0.000 0.517 196 G N 2.394 111.351 108.800 0.261 0.000 2.563 196 G HA2 0.260 4.220 3.960 -0.000 0.000 0.283 196 G HA3 0.260 4.220 3.960 -0.000 0.000 0.283 196 G C -2.330 172.437 174.900 -0.222 0.000 1.309 196 G CA -1.053 44.147 45.100 0.167 0.000 1.022 196 G HN -0.069 nan 8.290 nan 0.000 0.501 197 P HA 0.111 nan 4.420 nan 0.000 0.256 197 P C 0.916 177.728 177.300 -0.814 0.000 1.688 197 P CA 0.004 62.526 63.100 -0.964 0.000 1.162 197 P CB 0.108 31.012 31.700 -1.327 0.000 1.870 198 T N 2.071 116.393 114.554 -0.387 0.000 2.721 198 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 198 T C 1.820 176.459 174.700 -0.102 0.000 1.038 198 T CA 1.273 63.302 62.100 -0.118 0.000 1.145 198 T CB -0.197 68.679 68.868 0.013 0.000 0.858 198 T HN 0.295 nan 8.240 nan 0.000 0.459 199 R N 1.152 121.563 120.500 -0.148 0.000 2.092 199 R HA 0.204 4.543 4.340 -0.000 0.000 0.231 199 R C 2.778 179.009 176.300 -0.115 0.000 1.119 199 R CA 1.273 57.315 56.100 -0.096 0.000 0.970 199 R CB -1.232 29.016 30.300 -0.086 0.000 0.864 199 R HN 0.499 nan 8.270 nan 0.000 0.440 200 A N 0.180 122.862 122.820 -0.231 0.000 1.898 200 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 200 A C 2.085 179.631 177.584 -0.062 0.000 1.181 200 A CA 1.019 52.934 52.037 -0.203 0.000 0.620 200 A CB -0.732 18.063 19.000 -0.342 0.000 0.819 200 A HN 0.375 nan 8.150 nan 0.000 0.442 201 Y N -0.276 119.977 120.300 -0.078 0.000 2.145 201 Y HA -0.199 4.350 4.550 -0.000 0.000 0.286 201 Y C 3.050 178.936 175.900 -0.024 0.000 1.145 201 Y CA 0.517 58.589 58.100 -0.046 0.000 1.148 201 Y CB -0.317 38.120 38.460 -0.038 0.000 0.981 201 Y HN 0.381 nan 8.280 nan 0.000 0.507 202 A N 0.576 123.482 122.820 0.144 0.000 1.873 202 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 202 A C 2.170 179.786 177.584 0.054 0.000 1.193 202 A CA 1.788 53.873 52.037 0.080 0.000 0.629 202 A CB -1.143 17.884 19.000 0.045 0.000 0.826 202 A HN 0.485 nan 8.150 nan 0.000 0.447 203 L N -0.968 120.272 121.223 0.028 0.000 2.156 203 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 203 L C 2.661 179.546 176.870 0.025 0.000 1.095 203 L CA 1.514 56.362 54.840 0.014 0.000 0.770 203 L CB -0.818 41.232 42.059 -0.014 0.000 0.914 203 L HN 0.346 nan 8.230 nan 0.000 0.439 204 T N -0.402 114.176 114.554 0.040 0.000 2.821 204 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 204 T C 1.918 176.653 174.700 0.058 0.000 1.046 204 T CA 1.093 63.219 62.100 0.044 0.000 1.139 204 T CB -0.014 68.894 68.868 0.066 0.000 0.871 204 T HN 0.279 nan 8.240 nan 0.000 0.454 205 K N 0.992 121.437 120.400 0.075 0.000 2.097 205 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 205 K C 2.365 179.021 176.600 0.093 0.000 1.049 205 K CA 0.960 57.302 56.287 0.091 0.000 0.933 205 K CB -0.076 32.481 32.500 0.095 0.000 0.717 205 K HN 0.230 nan 8.250 nan 0.000 0.442 206 K N 1.367 121.808 120.400 0.070 0.000 2.057 206 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 206 K C 2.033 178.672 176.600 0.065 0.000 1.049 206 K CA 1.040 57.365 56.287 0.064 0.000 0.931 206 K CB -0.020 32.504 32.500 0.040 0.000 0.714 206 K HN 0.053 nan 8.250 nan 0.000 0.440 207 L N 0.918 122.170 121.223 0.047 0.000 2.046 207 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 207 L C 2.401 179.296 176.870 0.041 0.000 1.077 207 L CA 0.968 55.827 54.840 0.032 0.000 0.747 207 L CB -0.341 41.724 42.059 0.009 0.000 0.896 207 L HN 0.224 nan 8.230 nan 0.000 0.432 208 L N -0.840 120.419 121.223 0.060 0.000 2.083 208 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 208 L C 2.487 179.451 176.870 0.156 0.000 1.083 208 L CA 0.697 55.582 54.840 0.075 0.000 0.752 208 L CB -0.380 41.735 42.059 0.093 0.000 0.899 208 L HN 0.251 nan 8.230 nan 0.000 0.433 209 L N -0.504 120.840 121.223 0.201 0.000 2.201 209 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 209 L C 2.220 179.279 176.870 0.315 0.000 1.105 209 L CA 1.703 56.731 54.840 0.312 0.000 0.775 209 L CB -0.353 41.856 42.059 0.251 0.000 0.913 209 L HN 0.199 nan 8.230 nan 0.000 0.440 210 E N -2.032 118.281 120.200 0.188 0.000 2.489 210 E HA -0.017 4.333 4.350 -0.000 0.000 0.204 210 E C 1.909 178.565 176.600 0.093 0.000 1.006 210 E CA 0.632 57.124 56.400 0.153 0.000 0.936 210 E CB 0.166 29.924 29.700 0.096 0.000 1.002 210 E HN 0.372 nan 8.360 nan 0.000 0.488 211 T N 0.102 114.668 114.554 0.021 0.000 2.649 211 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 211 T C 1.554 176.128 174.700 -0.209 0.000 1.036 211 T CA 1.649 63.656 62.100 -0.155 0.000 1.157 211 T CB -0.192 68.470 68.868 -0.343 0.000 0.861 211 T HN 0.215 nan 8.240 nan 0.000 0.445 212 Y N 1.331 121.630 120.300 -0.001 0.000 2.337 212 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 212 Y C 2.602 178.500 175.900 -0.003 0.000 1.123 212 Y CA 1.090 59.176 58.100 -0.023 0.000 1.201 212 Y CB -0.230 38.184 38.460 -0.076 0.000 1.011 212 Y HN 0.350 nan 8.280 nan 0.000 0.545 213 R N 0.208 120.810 120.500 0.169 0.000 2.275 213 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 213 R C 0.020 176.363 176.300 0.072 0.000 0.989 213 R CA 0.256 56.426 56.100 0.117 0.000 1.016 213 R CB -0.380 30.000 30.300 0.134 0.000 0.918 213 R HN 0.200 nan 8.270 nan 0.000 0.473 214 L N 2.282 123.536 121.223 0.051 0.000 2.379 214 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 214 L C 0.484 177.361 176.870 0.013 0.000 1.084 214 L CA -0.933 53.923 54.840 0.028 0.000 0.802 214 L CB 1.592 43.661 42.059 0.016 0.000 1.175 214 L HN 0.200 nan 8.230 nan 0.000 0.448 215 S N 1.080 116.786 115.700 0.011 0.000 2.614 215 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 215 S C 0.792 175.389 174.600 -0.006 0.000 1.303 215 S CA -0.700 57.503 58.200 0.004 0.000 1.000 215 S CB 1.168 64.371 63.200 0.006 0.000 0.935 215 S HN 0.578 nan 8.310 nan 0.000 0.551 216 L N 1.675 122.892 121.223 -0.010 0.000 2.012 216 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 216 L C 2.410 179.273 176.870 -0.013 0.000 1.073 216 L CA 2.415 57.245 54.840 -0.016 0.000 0.748 216 L CB -1.726 40.324 42.059 -0.016 0.000 0.891 216 L HN 0.943 nan 8.230 nan 0.000 0.431 217 T N -0.415 114.134 114.554 -0.008 0.000 2.720 217 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 217 T C 1.700 176.397 174.700 -0.005 0.000 1.037 217 T CA 1.871 63.967 62.100 -0.006 0.000 1.144 217 T CB -0.277 68.589 68.868 -0.003 0.000 0.864 217 T HN 0.509 nan 8.240 nan 0.000 0.444 218 E N 0.890 121.088 120.200 -0.002 0.000 2.106 218 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 218 E C 2.555 179.153 176.600 -0.003 0.000 0.984 218 E CA 0.889 57.289 56.400 0.000 0.000 0.806 218 E CB -0.197 29.507 29.700 0.007 0.000 0.750 218 E HN 0.484 nan 8.360 nan 0.000 0.458 219 A N 1.240 124.055 122.820 -0.009 0.000 1.898 219 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 219 A C 2.186 179.760 177.584 -0.017 0.000 1.181 219 A CA 0.964 52.992 52.037 -0.016 0.000 0.620 219 A CB -0.597 18.386 19.000 -0.029 0.000 0.819 219 A HN 0.126 nan 8.150 nan 0.000 0.442 220 L N -0.829 120.384 121.223 -0.017 0.000 2.083 220 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 220 L C 3.072 179.933 176.870 -0.015 0.000 1.083 220 L CA 1.012 55.841 54.840 -0.018 0.000 0.752 220 L CB -0.584 41.465 42.059 -0.016 0.000 0.899 220 L HN 0.459 nan 8.230 nan 0.000 0.433 221 A N 0.008 122.822 122.820 -0.011 0.000 1.873 221 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 221 A C 2.190 179.768 177.584 -0.010 0.000 1.186 221 A CA 1.437 53.469 52.037 -0.009 0.000 0.616 221 A CB -0.619 18.378 19.000 -0.005 0.000 0.823 221 A HN 0.302 nan 8.150 nan 0.000 0.442 222 L N 0.170 121.389 121.223 -0.008 0.000 2.093 222 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 222 L C 2.139 179.001 176.870 -0.013 0.000 1.085 222 L CA 2.240 57.076 54.840 -0.007 0.000 0.755 222 L CB -0.676 41.383 42.059 -0.000 0.000 0.904 222 L HN 0.521 nan 8.230 nan 0.000 0.435 223 E N -0.527 119.662 120.200 -0.018 0.000 2.085 223 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 223 E C 2.176 178.758 176.600 -0.030 0.000 0.994 223 E CA 1.217 57.602 56.400 -0.025 0.000 0.801 223 E CB -0.299 29.384 29.700 -0.028 0.000 0.743 223 E HN 0.651 nan 8.360 nan 0.000 0.453 224 A N 0.812 123.617 122.820 -0.026 0.000 1.902 224 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 224 A C 2.495 180.062 177.584 -0.027 0.000 1.181 224 A CA 1.202 53.223 52.037 -0.027 0.000 0.623 224 A CB -0.660 18.328 19.000 -0.021 0.000 0.818 224 A HN 0.119 nan 8.150 nan 0.000 0.443 225 V N 0.233 120.135 119.914 -0.021 0.000 2.295 225 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 225 V C 2.547 178.627 176.094 -0.025 0.000 1.049 225 V CA 2.013 64.301 62.300 -0.019 0.000 1.024 225 V CB -0.729 31.087 31.823 -0.012 0.000 0.648 225 V HN 0.574 nan 8.190 nan 0.000 0.447 226 L N -0.627 120.580 121.223 -0.026 0.000 2.156 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 226 L C 2.549 179.388 176.870 -0.051 0.000 1.095 226 L CA 1.253 56.074 54.840 -0.032 0.000 0.770 226 L CB -0.533 41.511 42.059 -0.025 0.000 0.914 226 L HN 0.346 nan 8.230 nan 0.000 0.439 227 Q N 0.561 120.326 119.800 -0.059 0.000 2.167 227 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 227 Q C 2.124 178.069 176.000 -0.091 0.000 0.970 227 Q CA 1.604 57.354 55.803 -0.088 0.000 0.855 227 Q CB -0.330 28.357 28.738 -0.084 0.000 0.911 227 Q HN 0.390 nan 8.270 nan 0.000 0.438 228 G N -0.092 108.672 108.800 -0.060 0.000 2.422 228 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 228 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 228 G C 1.273 176.146 174.900 -0.045 0.000 1.146 228 G CA 0.671 45.742 45.100 -0.048 0.000 0.769 228 G HN 0.296 nan 8.290 nan 0.000 0.547 229 Q N 0.565 120.339 119.800 -0.043 0.000 2.016 229 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 229 Q C 3.036 179.007 176.000 -0.049 0.000 0.978 229 Q CA 1.398 57.180 55.803 -0.036 0.000 0.833 229 Q CB -0.819 27.901 28.738 -0.030 0.000 0.895 229 Q HN 0.422 nan 8.270 nan 0.000 0.427 230 A N 1.258 124.032 122.820 -0.076 0.000 1.940 230 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 230 A C 2.352 179.858 177.584 -0.129 0.000 1.176 230 A CA 1.822 53.796 52.037 -0.104 0.000 0.631 230 A CB -1.162 17.755 19.000 -0.138 0.000 0.814 230 A HN 0.471 nan 8.150 nan 0.000 0.446 231 G N -1.147 107.546 108.800 -0.178 0.000 2.498 231 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 231 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 231 G C 1.434 176.357 174.900 0.038 0.000 1.119 231 G CA 0.894 45.872 45.100 -0.204 0.000 0.766 231 G HN 0.684 nan 8.290 nan 0.000 0.552 232 Q N 0.236 120.047 119.800 0.018 0.000 2.392 232 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 232 Q C 1.160 177.191 176.000 0.052 0.000 0.917 232 Q CA 0.298 56.127 55.803 0.043 0.000 0.939 232 Q CB 0.309 29.057 28.738 0.017 0.000 1.063 232 Q HN 0.498 nan 8.270 nan 0.000 0.516 233 T N -2.818 111.768 114.554 0.053 0.000 2.900 233 T HA 0.139 4.489 4.350 -0.000 0.000 0.307 233 T C 1.328 176.076 174.700 0.079 0.000 1.065 233 T CA 0.274 62.404 62.100 0.049 0.000 1.105 233 T CB 1.219 70.100 68.868 0.022 0.000 0.979 233 T HN 0.266 nan 8.240 nan 0.000 0.544 234 Q N 1.259 121.096 119.800 0.061 0.000 2.124 234 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 234 Q C 1.883 177.947 176.000 0.106 0.000 0.977 234 Q CA 2.115 57.958 55.803 0.067 0.000 0.850 234 Q CB -1.223 27.547 28.738 0.054 0.000 0.901 234 Q HN 0.898 nan 8.270 nan 0.000 0.429 235 D N -0.623 119.856 120.400 0.132 0.000 2.123 235 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 235 D C 1.778 178.243 176.300 0.275 0.000 0.992 235 D CA 1.693 55.844 54.000 0.251 0.000 0.833 235 D CB -0.419 40.422 40.800 0.069 0.000 0.954 235 D HN 0.798 nan 8.370 nan 0.000 0.455 236 H N 0.507 119.617 119.070 0.067 0.000 2.353 236 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 236 H C 2.053 177.434 175.328 0.088 0.000 1.090 236 H CA 2.848 58.931 56.048 0.058 0.000 1.327 236 H CB -0.281 29.482 29.762 0.001 0.000 1.383 236 H HN 0.176 nan 8.280 nan 0.000 0.508 237 E N 0.853 121.012 120.200 -0.069 0.000 2.058 237 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 237 E C 2.179 178.733 176.600 -0.076 0.000 0.997 237 E CA 1.607 57.934 56.400 -0.122 0.000 0.801 237 E CB -0.845 28.842 29.700 -0.021 0.000 0.746 237 E HN 0.733 nan 8.360 nan 0.000 0.450 238 E N 0.358 120.564 120.200 0.010 0.000 2.072 238 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 238 E C 2.347 178.942 176.600 -0.009 0.000 0.985 238 E CA 1.654 58.052 56.400 -0.004 0.000 0.801 238 E CB -0.846 28.856 29.700 0.003 0.000 0.750 238 E HN 0.403 nan 8.360 nan 0.000 0.452 239 G N 0.110 108.987 108.800 0.130 0.000 2.440 239 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 239 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 239 G C 1.691 176.635 174.900 0.073 0.000 1.154 239 G CA 1.144 46.354 45.100 0.182 0.000 0.767 239 G HN 0.266 nan 8.290 nan 0.000 0.552 240 V N 1.017 120.901 119.914 -0.050 0.000 2.453 240 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 240 V C 3.437 179.564 176.094 0.054 0.000 1.048 240 V CA 2.377 64.661 62.300 -0.026 0.000 1.049 240 V CB -0.850 30.866 31.823 -0.178 0.000 0.672 240 V HN 0.534 nan 8.190 nan 0.000 0.457 241 R N 0.454 120.953 120.500 -0.002 0.000 2.073 241 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 241 R C 2.341 178.646 176.300 0.009 0.000 1.134 241 R CA 1.980 58.080 56.100 -0.000 0.000 0.952 241 R CB -1.487 28.798 30.300 -0.025 0.000 0.850 241 R HN 0.604 nan 8.270 nan 0.000 0.433 242 A N -0.240 122.582 122.820 0.003 0.000 1.933 242 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 242 A C 2.221 179.831 177.584 0.043 0.000 1.175 242 A CA 1.448 53.478 52.037 -0.011 0.000 0.628 242 A CB -0.557 18.405 19.000 -0.064 0.000 0.814 242 A HN 0.647 nan 8.150 nan 0.000 0.444 243 F N 0.700 120.627 119.950 -0.038 0.000 2.084 243 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 243 F C 2.385 178.174 175.800 -0.018 0.000 1.111 243 F CA 1.871 59.861 58.000 -0.017 0.000 1.224 243 F CB -0.284 38.716 39.000 -0.001 0.000 0.991 243 F HN 0.107 nan 8.300 nan 0.000 0.471 244 R N 0.143 120.655 120.500 0.019 0.000 2.120 244 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 244 R C 1.586 177.815 176.300 -0.119 0.000 1.123 244 R CA 1.597 57.653 56.100 -0.074 0.000 0.975 244 R CB -0.441 29.877 30.300 0.030 0.000 0.866 244 R HN 0.416 nan 8.270 nan 0.000 0.446 245 E N 0.564 120.713 120.200 -0.084 0.000 2.437 245 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 245 E C 0.036 176.574 176.600 -0.102 0.000 1.054 245 E CA 0.212 56.564 56.400 -0.079 0.000 0.874 245 E CB 0.479 30.148 29.700 -0.052 0.000 1.011 245 E HN 0.266 nan 8.360 nan 0.000 0.474 246 K N 1.434 121.737 120.400 -0.161 0.000 3.177 246 K HA -0.267 4.053 4.320 -0.000 0.000 0.266 246 K C -0.115 176.428 176.600 -0.094 0.000 0.937 246 K CA 1.913 58.103 56.287 -0.162 0.000 0.702 246 K CB -2.456 29.954 32.500 -0.150 0.000 1.365 246 K HN 0.550 nan 8.250 nan 0.000 0.466 247 R N -1.220 119.236 120.500 -0.073 0.000 2.836 247 R HA 0.783 5.123 4.340 -0.000 0.000 0.269 247 R C -2.956 173.314 176.300 -0.050 0.000 1.010 247 R CA -1.573 54.494 56.100 -0.056 0.000 0.930 247 R CB 1.857 32.123 30.300 -0.057 0.000 1.218 247 R HN 0.103 nan 8.270 nan 0.000 0.473 248 P HA 0.188 nan 4.420 nan 0.000 0.275 248 P C -2.402 174.809 177.300 -0.147 0.000 1.227 248 P CA -1.129 61.927 63.100 -0.073 0.000 0.781 248 P CB 0.761 32.428 31.700 -0.055 0.000 0.906 249 P HA 0.258 nan 4.420 nan 0.000 0.277 249 P C -0.339 176.633 177.300 -0.548 0.000 1.240 249 P CA -0.234 62.564 63.100 -0.503 0.000 0.798 249 P CB 0.576 31.739 31.700 -0.896 0.000 0.979 250 R N 2.502 122.714 120.500 -0.480 0.000 2.477 250 R HA 0.411 4.751 4.340 -0.000 0.000 0.285 250 R C -0.159 176.015 176.300 -0.210 0.000 1.415 250 R CA -0.660 55.275 56.100 -0.275 0.000 1.446 250 R CB -0.988 29.232 30.300 -0.134 0.000 1.110 250 R HN 0.445 nan 8.270 nan 0.000 0.590 251 F N 0.994 120.941 119.950 -0.005 0.000 2.459 251 F HA 0.152 4.679 4.527 -0.000 0.000 0.346 251 F C 1.373 177.167 175.800 -0.010 0.000 1.128 251 F CA -0.293 57.697 58.000 -0.017 0.000 1.268 251 F CB 1.545 40.521 39.000 -0.039 0.000 1.161 251 F HN 0.382 nan 8.300 nan 0.000 0.583 252 Q N 1.678 121.600 119.800 0.203 0.000 2.214 252 Q HA 0.201 4.541 4.340 -0.000 0.000 0.229 252 Q C 1.247 177.291 176.000 0.073 0.000 0.835 252 Q CA 0.666 56.532 55.803 0.106 0.000 0.953 252 Q CB 1.319 30.100 28.738 0.073 0.000 1.131 252 Q HN 1.061 nan 8.270 nan 0.000 0.501 253 G N 2.435 111.269 108.800 0.056 0.000 2.142 253 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 253 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 253 G C 0.080 174.979 174.900 -0.002 0.000 1.015 253 G CA 0.484 45.585 45.100 0.003 0.000 0.716 253 G HN 0.386 nan 8.290 nan 0.000 0.508 254 R N 0.000 120.505 120.500 0.009 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.105 56.100 0.009 0.000 0.921 254 R CB 0.000 30.311 30.300 0.018 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535