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 3d0k_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLTNADRIAL ELGHAGRNAI PYLDXXXNAD RPFTLNTYRP YGYTPDRPVV DATA SEQUENCE VVQHGVLRNG ADYRDFWIPA ADRHKLLIVA PTFSDEIWPG VESYNNGRAF DATA SEQUENCE TAAGNPRHVD GWTYALVARV LANIRAAEIA DCEQVYLFGH SAGGQFVHRL DATA SEQUENCE XSSQPHAPFH AVTAANPGWY TLPTFEHRFP EGLDGVGLTE DHLARLLAYP DATA SEQUENCE XTILAGDQDI ATXXPNLPSE PAALRQGPHR YARARHYYEA GQRAAAQRGL DATA SEQUENCE PFGWQLQVVP GIGHDGQAXS QVCASLWFDG RXPDAAELAR LA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.291 176.300 -0.015 0.000 2.045 5 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 5 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 6 L N 2.204 123.416 121.223 -0.019 0.000 2.416 6 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 6 L C 1.113 177.963 176.870 -0.033 0.000 1.161 6 L CA 0.582 55.408 54.840 -0.022 0.000 0.845 6 L CB 0.935 42.980 42.059 -0.023 0.000 1.119 6 L HN 0.132 nan 8.230 nan 0.000 0.464 7 T N -0.801 113.735 114.554 -0.030 0.000 2.912 7 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 7 T C 1.131 175.797 174.700 -0.057 0.000 0.989 7 T CA -0.790 61.285 62.100 -0.041 0.000 0.995 7 T CB 0.691 69.546 68.868 -0.021 0.000 1.077 7 T HN 0.454 nan 8.240 nan 0.000 0.531 8 N N 0.529 119.174 118.700 -0.092 0.000 2.149 8 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 8 N C 2.132 177.646 175.510 0.005 0.000 1.019 8 N CA 1.552 54.533 53.050 -0.114 0.000 0.857 8 N CB -0.933 37.406 38.487 -0.247 0.000 0.997 8 N HN 0.815 nan 8.380 nan 0.000 0.426 9 A N 1.251 124.085 122.820 0.023 0.000 1.898 9 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 9 A C 1.810 179.407 177.584 0.022 0.000 1.181 9 A CA 1.538 53.599 52.037 0.040 0.000 0.620 9 A CB -0.387 18.633 19.000 0.034 0.000 0.819 9 A HN 0.157 nan 8.150 nan 0.000 0.442 10 D N -0.301 120.103 120.400 0.006 0.000 2.104 10 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 10 D C 2.145 178.447 176.300 0.003 0.000 0.994 10 D CA 1.255 55.256 54.000 0.002 0.000 0.830 10 D CB -0.415 40.383 40.800 -0.004 0.000 0.959 10 D HN 0.425 nan 8.370 nan 0.000 0.452 11 R N 0.251 120.748 120.500 -0.004 0.000 2.096 11 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 11 R C 2.616 178.924 176.300 0.015 0.000 1.139 11 R CA 0.849 56.947 56.100 -0.002 0.000 0.952 11 R CB -0.354 29.933 30.300 -0.022 0.000 0.854 11 R HN 0.251 nan 8.270 nan 0.000 0.436 12 I N 0.318 120.907 120.570 0.031 0.000 2.315 12 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 12 I C 2.561 178.687 176.117 0.016 0.000 1.117 12 I CA 1.059 62.381 61.300 0.037 0.000 1.404 12 I CB -0.359 37.679 38.000 0.064 0.000 1.071 12 I HN 0.213 nan 8.210 nan 0.000 0.419 13 A N 0.792 123.620 122.820 0.013 0.000 1.940 13 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 13 A C 2.254 179.838 177.584 -0.001 0.000 1.176 13 A CA 1.470 53.508 52.037 0.002 0.000 0.631 13 A CB -0.709 18.293 19.000 0.003 0.000 0.814 13 A HN 0.416 nan 8.150 nan 0.000 0.446 14 L N -1.177 120.054 121.223 0.013 0.000 2.270 14 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 14 L C 2.285 179.182 176.870 0.045 0.000 1.104 14 L CA 0.783 55.641 54.840 0.031 0.000 0.804 14 L CB -0.212 41.863 42.059 0.026 0.000 0.937 14 L HN 0.352 nan 8.230 nan 0.000 0.450 15 E N -0.571 119.644 120.200 0.025 0.000 2.307 15 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 15 E C 1.275 177.880 176.600 0.007 0.000 0.975 15 E CA 0.452 56.866 56.400 0.022 0.000 0.878 15 E CB 0.597 30.303 29.700 0.011 0.000 0.845 15 E HN 0.199 nan 8.360 nan 0.000 0.488 16 L N 0.091 121.305 121.223 -0.014 0.000 2.808 16 L HA 0.300 4.640 4.340 -0.000 0.000 0.246 16 L C 1.619 178.442 176.870 -0.078 0.000 1.153 16 L CA 0.334 55.143 54.840 -0.052 0.000 0.956 16 L CB 0.463 42.490 42.059 -0.054 0.000 1.270 16 L HN 0.004 nan 8.230 nan 0.000 0.528 17 G N -1.331 107.414 108.800 -0.092 0.000 2.448 17 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 17 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 17 G C 0.632 175.291 174.900 -0.402 0.000 1.135 17 G CA 0.313 45.264 45.100 -0.247 0.000 0.784 17 G HN 0.396 nan 8.290 nan 0.000 0.543 18 H N -0.592 118.452 119.070 -0.044 0.000 2.679 18 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 18 H C -0.024 175.214 175.328 -0.150 0.000 1.162 18 H CA -0.668 55.344 56.048 -0.059 0.000 1.181 18 H CB 1.751 31.496 29.762 -0.029 0.000 1.693 18 H HN 0.161 nan 8.280 nan 0.000 0.538 19 A N 1.032 123.791 122.820 -0.101 0.000 2.466 19 A HA 0.499 4.818 4.320 -0.000 0.000 0.238 19 A C 0.940 178.298 177.584 -0.376 0.000 1.074 19 A CA 0.941 52.721 52.037 -0.428 0.000 0.774 19 A CB -0.239 18.176 19.000 -0.974 0.000 1.015 19 A HN 1.012 nan 8.150 nan 0.000 0.498 20 G N 0.869 109.379 108.800 -0.483 0.000 2.331 20 G HA2 0.112 4.072 3.960 -0.000 0.000 0.479 20 G HA3 0.112 4.072 3.960 -0.000 0.000 0.479 20 G C -0.711 174.141 174.900 -0.080 0.000 1.262 20 G CA -0.705 44.264 45.100 -0.218 0.000 1.029 20 G HN 0.895 nan 8.290 nan 0.000 0.487 21 R N 0.327 120.899 120.500 0.120 0.000 2.500 21 R HA 0.643 4.983 4.340 -0.000 0.000 0.275 21 R C -0.381 175.948 176.300 0.048 0.000 1.051 21 R CA -0.738 55.452 56.100 0.151 0.000 1.088 21 R CB 1.309 31.693 30.300 0.140 0.000 1.063 21 R HN 0.560 nan 8.270 nan 0.000 0.511 22 N N -0.507 118.214 118.700 0.034 0.000 2.610 22 N HA 0.453 5.193 4.740 -0.000 0.000 0.264 22 N C -2.024 173.491 175.510 0.007 0.000 1.348 22 N CA -0.594 52.462 53.050 0.011 0.000 0.819 22 N CB 2.395 40.878 38.487 -0.006 0.000 1.521 22 N HN 0.664 nan 8.380 nan 0.000 0.497 23 A N 2.153 124.974 122.820 0.001 0.000 2.363 23 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 23 A C -0.789 176.789 177.584 -0.010 0.000 1.237 23 A CA -0.505 51.528 52.037 -0.006 0.000 0.773 23 A CB -0.197 18.800 19.000 -0.004 0.000 1.153 23 A HN 0.543 nan 8.150 nan 0.000 0.473 24 I N 4.814 125.373 120.570 -0.017 0.000 2.328 24 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 24 I C -2.083 174.016 176.117 -0.029 0.000 1.012 24 I CA -2.224 59.068 61.300 -0.014 0.000 1.195 24 I CB 1.855 39.853 38.000 -0.004 0.000 1.350 24 I HN 0.420 nan 8.210 nan 0.000 0.464 25 P HA -0.029 nan 4.420 nan 0.000 0.265 25 P C -1.378 175.882 177.300 -0.066 0.000 1.193 25 P CA 0.366 63.438 63.100 -0.048 0.000 0.765 25 P CB 0.538 32.219 31.700 -0.031 0.000 0.823 26 Y N 3.484 123.572 120.300 -0.354 0.000 2.457 26 Y HA 0.550 5.099 4.550 -0.000 0.000 0.343 26 Y C -1.540 174.098 175.900 -0.436 0.000 0.994 26 Y CA -1.273 56.549 58.100 -0.464 0.000 1.031 26 Y CB 1.860 39.875 38.460 -0.740 0.000 1.246 26 Y HN 0.222 nan 8.280 nan 0.000 0.449 27 L N 6.287 127.255 121.223 -0.424 0.000 2.404 27 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 27 L C -0.636 176.103 176.870 -0.219 0.000 0.980 27 L CA -0.390 54.359 54.840 -0.152 0.000 0.836 27 L CB 1.089 43.099 42.059 -0.081 0.000 1.238 27 L HN 0.840 nan 8.230 nan 0.000 0.408 33 A N -0.073 122.823 122.820 0.128 0.000 1.978 33 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 33 A C 1.234 178.862 177.584 0.074 0.000 1.170 33 A CA 1.427 53.519 52.037 0.091 0.000 0.636 33 A CB -0.034 19.000 19.000 0.057 0.000 0.810 33 A HN 0.276 nan 8.150 nan 0.000 0.448 34 D N -1.200 119.231 120.400 0.052 0.000 2.368 34 D HA 0.159 4.798 4.640 -0.000 0.000 0.218 34 D C 0.135 176.428 176.300 -0.010 0.000 1.112 34 D CA 0.222 54.230 54.000 0.013 0.000 0.834 34 D CB 0.205 40.994 40.800 -0.018 0.000 0.953 34 D HN 0.301 nan 8.370 nan 0.000 0.505 35 R N 1.572 122.105 120.500 0.056 0.000 2.607 35 R HA 0.235 4.575 4.340 -0.000 0.000 0.278 35 R C -2.650 173.906 176.300 0.427 0.000 1.637 35 R CA -1.351 54.760 56.100 0.019 0.000 1.325 35 R CB 2.239 32.277 30.300 -0.436 0.000 1.211 35 R HN -0.049 nan 8.270 nan 0.000 0.565 36 P HA 0.136 nan 4.420 nan 0.000 0.272 36 P C -0.826 176.888 177.300 0.689 0.000 1.230 36 P CA 0.063 63.398 63.100 0.391 0.000 0.788 36 P CB 0.552 32.359 31.700 0.178 0.000 0.949 37 F N -2.329 117.812 119.950 0.318 0.000 2.950 37 F HA 0.778 5.305 4.527 -0.000 0.000 0.327 37 F C -1.025 174.781 175.800 0.009 0.000 1.197 37 F CA -1.004 57.065 58.000 0.114 0.000 0.954 37 F CB 0.427 39.289 39.000 -0.230 0.000 1.442 37 F HN 0.084 nan 8.300 nan 0.000 0.509 38 T N 2.038 116.603 114.554 0.019 0.000 2.861 38 T HA 0.602 4.951 4.350 -0.000 0.000 0.287 38 T C -0.908 173.754 174.700 -0.063 0.000 1.003 38 T CA -0.556 61.507 62.100 -0.063 0.000 0.977 38 T CB 1.589 70.444 68.868 -0.022 0.000 0.996 38 T HN 0.602 nan 8.240 nan 0.000 0.448 39 L N 3.623 124.797 121.223 -0.083 0.000 2.259 39 L HA 0.424 4.763 4.340 -0.000 0.000 0.288 39 L C 0.210 177.058 176.870 -0.036 0.000 1.051 39 L CA -0.839 53.964 54.840 -0.062 0.000 0.824 39 L CB 0.282 42.295 42.059 -0.077 0.000 1.206 39 L HN 0.496 nan 8.230 nan 0.000 0.429 40 N N 2.964 121.649 118.700 -0.026 0.000 2.406 40 N HA 0.230 4.970 4.740 -0.000 0.000 0.251 40 N C -0.030 175.484 175.510 0.007 0.000 1.069 40 N CA -0.026 53.021 53.050 -0.005 0.000 0.947 40 N CB 1.737 40.225 38.487 0.002 0.000 1.111 40 N HN 0.603 nan 8.380 nan 0.000 0.497 41 T N -0.525 114.037 114.554 0.015 0.000 2.932 41 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 41 T C -0.937 173.819 174.700 0.093 0.000 1.039 41 T CA -0.712 61.398 62.100 0.017 0.000 1.024 41 T CB 1.921 70.770 68.868 -0.033 0.000 1.090 41 T HN 0.358 nan 8.240 nan 0.000 0.496 42 Y N 0.642 120.895 120.300 -0.077 0.000 2.386 42 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 42 Y C -0.600 175.216 175.900 -0.139 0.000 1.002 42 Y CA -1.167 56.884 58.100 -0.081 0.000 1.068 42 Y CB 1.778 40.217 38.460 -0.034 0.000 1.203 42 Y HN 0.966 nan 8.280 nan 0.000 0.443 43 R N 8.149 128.141 120.500 -0.847 0.000 2.360 43 R HA 0.550 4.890 4.340 -0.000 0.000 0.318 43 R C -3.036 172.648 176.300 -1.026 0.000 0.950 43 R CA -2.170 53.472 56.100 -0.762 0.000 0.837 43 R CB 1.579 31.599 30.300 -0.467 0.000 1.165 43 R HN 0.409 nan 8.270 nan 0.000 0.458 44 P HA 0.053 nan 4.420 nan 0.000 0.276 44 P C -0.984 176.181 177.300 -0.225 0.000 1.244 44 P CA -0.223 62.655 63.100 -0.371 0.000 0.801 44 P CB 0.531 32.250 31.700 0.031 0.000 1.006 45 Y N 0.116 120.407 120.300 -0.014 0.000 2.610 45 Y HA 0.294 4.844 4.550 -0.000 0.000 0.332 45 Y C 2.106 178.029 175.900 0.039 0.000 1.201 45 Y CA 2.079 60.191 58.100 0.019 0.000 1.465 45 Y CB -0.525 37.952 38.460 0.029 0.000 1.283 45 Y HN 0.812 nan 8.280 nan 0.000 0.563 46 G N 1.724 110.645 108.800 0.202 0.000 2.175 46 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 46 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 46 G C -0.116 174.825 174.900 0.069 0.000 0.982 46 G CA -0.268 44.899 45.100 0.113 0.000 0.641 46 G HN 0.704 nan 8.290 nan 0.000 0.527 47 Y N 2.913 123.204 120.300 -0.014 0.000 2.620 47 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 47 Y C 1.108 176.990 175.900 -0.030 0.000 1.186 47 Y CA 1.141 59.218 58.100 -0.039 0.000 1.467 47 Y CB 0.636 39.045 38.460 -0.085 0.000 1.262 47 Y HN 0.429 nan 8.280 nan 0.000 0.550 48 T N 3.633 117.687 114.554 -0.834 0.000 2.916 48 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 48 T C -2.315 171.900 174.700 -0.809 0.000 1.055 48 T CA -2.354 59.410 62.100 -0.561 0.000 1.009 48 T CB 1.989 70.688 68.868 -0.283 0.000 1.118 48 T HN 0.326 nan 8.240 nan 0.000 0.497 49 P HA -0.034 nan 4.420 nan 0.000 0.225 49 P C 0.997 178.209 177.300 -0.146 0.000 1.148 49 P CA 0.807 63.799 63.100 -0.180 0.000 0.779 49 P CB -0.028 31.637 31.700 -0.058 0.000 0.780 50 D N -1.773 118.516 120.400 -0.185 0.000 2.355 50 D HA -0.045 4.595 4.640 -0.000 0.000 0.218 50 D C 0.629 176.877 176.300 -0.087 0.000 1.004 50 D CA 0.308 54.246 54.000 -0.103 0.000 0.880 50 D CB -0.013 40.734 40.800 -0.088 0.000 0.911 50 D HN 0.119 nan 8.370 nan 0.000 0.528 51 R N 1.252 121.644 120.500 -0.180 0.000 2.528 51 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 51 R C -2.370 174.024 176.300 0.158 0.000 1.056 51 R CA -1.770 54.298 56.100 -0.053 0.000 1.117 51 R CB -0.166 30.036 30.300 -0.164 0.000 1.085 51 R HN 0.014 nan 8.270 nan 0.000 0.530 52 P HA 0.018 nan 4.420 nan 0.000 0.269 52 P C -0.646 176.799 177.300 0.242 0.000 1.215 52 P CA -0.054 63.194 63.100 0.248 0.000 0.780 52 P CB 0.520 32.367 31.700 0.246 0.000 0.898 53 V N 3.072 123.125 119.914 0.231 0.000 2.417 53 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 53 V C -0.034 176.161 176.094 0.168 0.000 1.024 53 V CA -0.572 61.806 62.300 0.130 0.000 0.861 53 V CB 1.976 33.858 31.823 0.098 0.000 0.985 53 V HN 0.191 nan 8.190 nan 0.000 0.436 54 V N 5.688 125.642 119.914 0.066 0.000 2.370 54 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 54 V C -0.028 176.043 176.094 -0.038 0.000 1.023 54 V CA -0.632 61.688 62.300 0.033 0.000 0.857 54 V CB 1.743 33.480 31.823 -0.142 0.000 0.985 54 V HN 0.605 nan 8.190 nan 0.000 0.443 55 V N 6.047 125.994 119.914 0.056 0.000 2.432 55 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 55 V C 0.017 176.121 176.094 0.017 0.000 1.043 55 V CA -0.338 61.989 62.300 0.045 0.000 0.925 55 V CB 1.648 33.554 31.823 0.137 0.000 0.985 55 V HN 0.616 nan 8.190 nan 0.000 0.466 56 V N 5.434 125.321 119.914 -0.045 0.000 2.409 56 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 56 V C -0.342 175.736 176.094 -0.028 0.000 1.020 56 V CA -0.689 61.626 62.300 0.025 0.000 0.848 56 V CB 1.769 33.543 31.823 -0.082 0.000 0.990 56 V HN 0.789 nan 8.190 nan 0.000 0.430 57 Q N 3.483 123.231 119.800 -0.088 0.000 2.325 57 Q HA 0.366 4.706 4.340 -0.000 0.000 0.262 57 Q C -0.258 175.467 176.000 -0.459 0.000 0.968 57 Q CA -0.596 55.003 55.803 -0.339 0.000 0.877 57 Q CB 1.876 30.366 28.738 -0.412 0.000 1.253 57 Q HN 1.003 nan 8.270 nan 0.000 0.448 58 H N -0.127 118.702 119.070 -0.402 0.000 2.745 58 H HA 0.490 5.046 4.556 -0.000 0.000 0.373 58 H C 0.749 175.869 175.328 -0.347 0.000 1.226 58 H CA -0.044 55.550 56.048 -0.757 0.000 1.435 58 H CB 0.271 29.836 29.762 -0.328 0.000 1.461 58 H HN 0.625 nan 8.280 nan 0.000 0.616 59 G N -0.411 108.402 108.800 0.022 0.000 2.829 59 G HA2 0.141 4.101 3.960 -0.000 0.000 0.173 59 G HA3 0.141 4.101 3.960 -0.000 0.000 0.173 59 G C 0.803 175.898 174.900 0.325 0.000 1.476 59 G CA -0.084 45.172 45.100 0.260 0.000 1.072 59 G HN 0.634 nan 8.290 nan 0.000 0.577 60 V N -0.030 120.045 119.914 0.268 0.000 2.515 60 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 60 V C 2.728 178.890 176.094 0.113 0.000 1.058 60 V CA 1.388 63.813 62.300 0.209 0.000 1.064 60 V CB -0.532 31.402 31.823 0.185 0.000 0.675 60 V HN 0.454 nan 8.190 nan 0.000 0.461 61 L N 0.075 121.365 121.223 0.113 0.000 2.456 61 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 61 L C 1.318 178.129 176.870 -0.098 0.000 1.148 61 L CA 0.375 55.243 54.840 0.046 0.000 0.825 61 L CB -0.387 41.736 42.059 0.106 0.000 0.937 61 L HN 0.286 nan 8.230 nan 0.000 0.450 62 R N 0.397 120.716 120.500 -0.303 0.000 3.651 62 R HA -0.151 4.189 4.340 -0.000 0.000 0.292 62 R C -0.121 175.809 176.300 -0.616 0.000 1.161 62 R CA 0.800 56.374 56.100 -0.877 0.000 0.787 62 R CB -3.022 26.969 30.300 -0.515 0.000 1.249 62 R HN 0.650 nan 8.270 nan 0.000 0.476 63 N N -0.454 118.097 118.700 -0.249 0.000 3.331 63 N HA 0.141 4.880 4.740 -0.000 0.000 0.303 63 N C 1.231 176.793 175.510 0.086 0.000 1.326 63 N CA 0.393 53.421 53.050 -0.036 0.000 1.207 63 N CB 0.395 38.919 38.487 0.061 0.000 1.477 63 N HN 0.271 nan 8.380 nan 0.000 0.541 64 G N 0.586 109.399 108.800 0.021 0.000 2.442 64 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 64 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 64 G C 1.406 176.346 174.900 0.068 0.000 1.141 64 G CA 0.901 46.094 45.100 0.155 0.000 0.763 64 G HN 0.604 nan 8.290 nan 0.000 0.554 65 A N 0.992 123.808 122.820 -0.005 0.000 1.902 65 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 65 A C 2.112 179.616 177.584 -0.133 0.000 1.181 65 A CA 2.080 54.090 52.037 -0.045 0.000 0.623 65 A CB -0.397 18.578 19.000 -0.041 0.000 0.818 65 A HN 0.275 nan 8.150 nan 0.000 0.443 66 D N -1.251 119.030 120.400 -0.199 0.000 2.097 66 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 66 D C 1.689 177.342 176.300 -1.077 0.000 0.989 66 D CA 1.426 55.114 54.000 -0.520 0.000 0.827 66 D CB -0.476 40.062 40.800 -0.436 0.000 0.966 66 D HN 0.590 nan 8.370 nan 0.000 0.456 67 Y N 0.805 120.704 120.300 -0.667 0.000 2.207 67 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 67 Y C 2.502 178.340 175.900 -0.104 0.000 1.156 67 Y CA 1.123 58.964 58.100 -0.431 0.000 1.182 67 Y CB -0.057 38.441 38.460 0.062 0.000 0.979 67 Y HN -0.116 nan 8.280 nan 0.000 0.521 68 R N 0.964 121.490 120.500 0.043 0.000 2.081 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 68 R C 1.219 177.533 176.300 0.022 0.000 1.131 68 R CA 2.072 58.218 56.100 0.077 0.000 0.960 68 R CB -0.637 29.687 30.300 0.040 0.000 0.856 68 R HN 0.307 nan 8.270 nan 0.000 0.436 69 D N 0.101 120.418 120.400 -0.140 0.000 2.144 69 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 69 D C 1.796 178.094 176.300 -0.004 0.000 0.984 69 D CA 0.963 54.880 54.000 -0.140 0.000 0.834 69 D CB -0.372 40.324 40.800 -0.174 0.000 0.955 69 D HN 0.182 nan 8.370 nan 0.000 0.465 70 F N -0.839 119.095 119.950 -0.026 0.000 2.202 70 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 70 F C 1.832 177.525 175.800 -0.178 0.000 1.082 70 F CA 0.117 58.039 58.000 -0.131 0.000 1.313 70 F CB -1.157 37.736 39.000 -0.180 0.000 1.024 70 F HN 0.113 nan 8.300 nan 0.000 0.495 71 W N -0.352 120.995 121.300 0.079 0.000 3.256 71 W HA 0.223 4.883 4.660 -0.000 0.000 0.269 71 W C 2.084 178.575 176.519 -0.048 0.000 1.310 71 W CA -0.105 57.258 57.345 0.030 0.000 1.673 71 W CB -0.626 28.878 29.460 0.073 0.000 1.115 71 W HN -0.055 nan 8.180 nan 0.000 0.686 72 I N 1.504 122.059 120.570 -0.025 0.000 2.118 72 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 72 I C -0.384 175.671 176.117 -0.103 0.000 1.070 72 I CA 1.506 62.624 61.300 -0.304 0.000 1.327 72 I CB -1.683 35.948 38.000 -0.614 0.000 1.034 72 I HN -0.156 nan 8.210 nan 0.000 0.405 73 P HA -0.166 nan 4.420 nan 0.000 0.215 73 P C 1.446 178.746 177.300 -0.000 0.000 1.153 73 P CA 1.838 64.913 63.100 -0.042 0.000 0.853 73 P CB -0.048 31.610 31.700 -0.069 0.000 0.788 74 A N -0.020 122.818 122.820 0.029 0.000 1.933 74 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 74 A C 2.320 180.016 177.584 0.186 0.000 1.175 74 A CA 2.051 54.175 52.037 0.146 0.000 0.628 74 A CB -1.591 17.507 19.000 0.164 0.000 0.814 74 A HN 0.196 nan 8.150 nan 0.000 0.444 75 A N -0.088 122.858 122.820 0.211 0.000 1.898 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 75 A C 1.773 179.477 177.584 0.200 0.000 1.181 75 A CA 1.817 53.994 52.037 0.234 0.000 0.620 75 A CB -0.498 18.739 19.000 0.395 0.000 0.819 75 A HN 0.442 nan 8.150 nan 0.000 0.442 76 D N -0.846 119.668 120.400 0.189 0.000 2.117 76 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 76 D C 2.103 178.427 176.300 0.041 0.000 0.982 76 D CA 1.341 55.433 54.000 0.152 0.000 0.828 76 D CB -0.247 40.632 40.800 0.132 0.000 0.967 76 D HN 0.521 nan 8.370 nan 0.000 0.464 77 R N -0.240 120.225 120.500 -0.060 0.000 2.062 77 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 77 R C 1.729 177.837 176.300 -0.320 0.000 1.128 77 R CA 1.184 57.136 56.100 -0.246 0.000 0.960 77 R CB 0.043 30.093 30.300 -0.417 0.000 0.855 77 R HN 0.261 nan 8.270 nan 0.000 0.432 78 H N 0.500 119.562 119.070 -0.014 0.000 2.551 78 H HA 0.176 4.732 4.556 -0.000 0.000 0.271 78 H C -0.150 175.138 175.328 -0.068 0.000 0.984 78 H CA 0.131 56.131 56.048 -0.080 0.000 1.164 78 H CB 0.743 30.351 29.762 -0.256 0.000 1.437 78 H HN 0.019 nan 8.280 nan 0.000 0.550 79 K N 0.724 121.175 120.400 0.086 0.000 3.585 79 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 79 K C -0.578 176.151 176.600 0.215 0.000 1.026 79 K CA 0.274 56.649 56.287 0.148 0.000 0.800 79 K CB -2.299 30.262 32.500 0.102 0.000 1.401 79 K HN 0.364 nan 8.250 nan 0.000 0.453 80 L N 0.392 121.693 121.223 0.130 0.000 2.325 80 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 80 L C 0.512 177.341 176.870 -0.069 0.000 1.023 80 L CA -1.388 53.487 54.840 0.057 0.000 0.811 80 L CB 1.076 43.099 42.059 -0.059 0.000 1.249 80 L HN 0.112 nan 8.230 nan 0.000 0.431 81 L N 4.103 125.150 121.223 -0.295 0.000 2.281 81 L HA 0.404 4.743 4.340 -0.000 0.000 0.285 81 L C -0.454 176.302 176.870 -0.189 0.000 1.074 81 L CA 0.077 54.600 54.840 -0.528 0.000 0.817 81 L CB 0.431 41.978 42.059 -0.854 0.000 1.168 81 L HN 0.288 nan 8.230 nan 0.000 0.434 82 I N 6.717 127.232 120.570 -0.091 0.000 2.331 82 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 82 I C -0.305 175.787 176.117 -0.042 0.000 0.998 82 I CA -0.464 60.820 61.300 -0.027 0.000 1.267 82 I CB 1.336 39.402 38.000 0.110 0.000 1.386 82 I HN 0.255 nan 8.210 nan 0.000 0.476 83 V N 5.738 125.618 119.914 -0.058 0.000 2.443 83 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 83 V C 0.201 176.270 176.094 -0.041 0.000 1.021 83 V CA -0.708 61.566 62.300 -0.043 0.000 0.848 83 V CB 1.718 33.519 31.823 -0.038 0.000 0.998 83 V HN 0.842 nan 8.190 nan 0.000 0.424 84 A N 7.132 129.933 122.820 -0.031 0.000 2.511 84 A HA 0.776 5.096 4.320 -0.000 0.000 0.340 84 A C -2.760 174.779 177.584 -0.074 0.000 1.396 84 A CA -1.663 50.352 52.037 -0.037 0.000 0.887 84 A CB 0.447 19.458 19.000 0.019 0.000 1.145 84 A HN 0.579 nan 8.150 nan 0.000 0.497 85 P HA 0.193 nan 4.420 nan 0.000 0.266 85 P C -0.285 176.743 177.300 -0.452 0.000 1.215 85 P CA 0.729 63.694 63.100 -0.224 0.000 0.763 85 P CB 0.827 32.428 31.700 -0.167 0.000 0.806 86 T N 4.535 118.802 114.554 -0.477 0.000 2.809 86 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 86 T C -0.649 173.749 174.700 -0.503 0.000 0.992 86 T CA -0.151 61.797 62.100 -0.254 0.000 0.957 86 T CB 0.128 68.956 68.868 -0.066 0.000 0.942 86 T HN 0.038 nan 8.240 nan 0.000 0.439 87 F N 2.780 122.715 119.950 -0.024 0.000 2.382 87 F HA 0.396 4.923 4.527 -0.000 0.000 0.361 87 F C 1.146 176.902 175.800 -0.074 0.000 1.109 87 F CA -0.999 56.830 58.000 -0.286 0.000 1.031 87 F CB 1.025 39.587 39.000 -0.730 0.000 1.234 87 F HN 0.531 nan 8.300 nan 0.000 0.445 88 S N 0.798 116.650 115.700 0.254 0.000 2.585 88 S HA 0.079 4.549 4.470 -0.000 0.000 0.273 88 S C 0.929 175.657 174.600 0.214 0.000 1.339 88 S CA -0.725 57.570 58.200 0.158 0.000 1.028 88 S CB 0.996 64.292 63.200 0.161 0.000 0.906 88 S HN 0.572 nan 8.310 nan 0.000 0.528 89 D N 0.786 121.250 120.400 0.105 0.000 2.178 89 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 89 D C 1.706 178.079 176.300 0.121 0.000 0.980 89 D CA 1.166 55.234 54.000 0.113 0.000 0.842 89 D CB -0.102 40.735 40.800 0.063 0.000 0.948 89 D HN 0.802 nan 8.370 nan 0.000 0.472 90 E N -0.017 120.247 120.200 0.108 0.000 2.072 90 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 90 E C 2.121 178.763 176.600 0.070 0.000 0.985 90 E CA 0.557 57.004 56.400 0.078 0.000 0.801 90 E CB 0.172 29.910 29.700 0.062 0.000 0.750 90 E HN 0.303 nan 8.360 nan 0.000 0.452 91 I N -1.420 119.220 120.570 0.117 0.000 3.265 91 I HA -0.061 4.109 4.170 -0.000 0.000 0.282 91 I C 0.240 176.216 176.117 -0.235 0.000 1.207 91 I CA 0.146 61.428 61.300 -0.030 0.000 1.449 91 I CB 0.266 38.290 38.000 0.039 0.000 1.121 91 I HN 0.063 nan 8.210 nan 0.000 0.442 92 W N 3.214 124.594 121.300 0.133 0.000 1.986 92 W HA 0.335 4.995 4.660 -0.000 0.000 0.287 92 W C -2.488 174.096 176.519 0.108 0.000 0.866 92 W CA -2.028 55.401 57.345 0.140 0.000 2.056 92 W CB -0.019 29.571 29.460 0.217 0.000 2.290 92 W HN -0.185 nan 8.180 nan 0.000 0.396 93 P HA 0.310 nan 4.420 nan 0.000 0.275 93 P C 0.752 178.147 177.300 0.157 0.000 1.227 93 P CA 0.684 63.874 63.100 0.151 0.000 0.781 93 P CB 1.414 33.163 31.700 0.081 0.000 0.906 94 G N 1.608 110.495 108.800 0.146 0.000 2.814 94 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.677 94 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.677 94 G C 0.760 175.764 174.900 0.174 0.000 1.429 94 G CA -0.335 44.843 45.100 0.131 0.000 0.868 94 G HN 0.529 nan 8.290 nan 0.000 0.553 95 V N -2.171 117.832 119.914 0.148 0.000 2.568 95 V HA -0.085 4.035 4.120 -0.000 0.000 0.253 95 V C 2.279 178.455 176.094 0.136 0.000 1.072 95 V CA 2.867 65.262 62.300 0.158 0.000 1.084 95 V CB -0.682 31.222 31.823 0.136 0.000 0.676 95 V HN 0.763 nan 8.190 nan 0.000 0.469 96 E N 1.548 121.818 120.200 0.117 0.000 2.110 96 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 96 E C 2.357 179.014 176.600 0.096 0.000 0.988 96 E CA 1.906 58.366 56.400 0.100 0.000 0.804 96 E CB -0.364 29.388 29.700 0.086 0.000 0.745 96 E HN 0.733 nan 8.360 nan 0.000 0.458 97 S N -1.073 114.726 115.700 0.165 0.000 2.456 97 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 97 S C 1.109 175.867 174.600 0.264 0.000 1.035 97 S CA 0.242 58.590 58.200 0.246 0.000 0.940 97 S CB -0.007 63.416 63.200 0.373 0.000 0.799 97 S HN 0.287 nan 8.310 nan 0.000 0.508 98 Y N 2.694 123.049 120.300 0.091 0.000 2.435 98 Y HA 0.261 4.811 4.550 -0.000 0.000 0.251 98 Y C 1.759 177.742 175.900 0.139 0.000 1.077 98 Y CA 0.555 58.667 58.100 0.021 0.000 1.243 98 Y CB -0.964 37.539 38.460 0.072 0.000 1.107 98 Y HN 0.081 nan 8.280 nan 0.000 0.496 99 N N 0.768 119.413 118.700 -0.092 0.000 2.089 99 N HA -0.300 4.440 4.740 -0.000 0.000 0.198 99 N C 0.813 176.304 175.510 -0.031 0.000 1.017 99 N CA 2.006 54.974 53.050 -0.137 0.000 0.880 99 N CB -0.614 37.874 38.487 0.003 0.000 1.042 99 N HN 0.564 nan 8.380 nan 0.000 0.446 100 N N -0.203 118.500 118.700 0.004 0.000 2.280 100 N HA 0.110 4.850 4.740 -0.000 0.000 0.192 100 N C 0.736 176.162 175.510 -0.139 0.000 1.109 100 N CA 0.179 53.254 53.050 0.041 0.000 0.855 100 N CB 0.813 39.337 38.487 0.061 0.000 0.974 100 N HN 0.271 nan 8.380 nan 0.000 0.482 101 G N 2.194 110.731 108.800 -0.438 0.000 2.153 101 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.252 101 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.252 101 G C 0.246 174.744 174.900 -0.670 0.000 0.994 101 G CA 0.085 44.533 45.100 -1.085 0.000 0.698 101 G HN 0.428 nan 8.290 nan 0.000 0.521 102 R N -2.178 118.111 120.500 -0.352 0.000 3.322 102 R HA -0.277 4.063 4.340 -0.000 0.000 0.253 102 R C 1.958 177.915 176.300 -0.572 0.000 0.987 102 R CA 1.002 56.952 56.100 -0.250 0.000 0.666 102 R CB -1.680 28.589 30.300 -0.051 0.000 1.072 102 R HN 1.415 nan 8.270 nan 0.000 0.447 103 A N -0.342 121.904 122.820 -0.957 0.000 2.067 103 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 103 A C 0.515 177.420 177.584 -1.132 0.000 1.158 103 A CA 0.900 51.840 52.037 -1.828 0.000 0.661 103 A CB 0.138 17.786 19.000 -2.253 0.000 0.801 103 A HN 0.281 nan 8.150 nan 0.000 0.452 104 F N -0.319 119.454 119.950 -0.296 0.000 2.522 104 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 104 F C 1.100 176.860 175.800 -0.067 0.000 1.077 104 F CA -0.350 57.581 58.000 -0.116 0.000 0.944 104 F CB 1.525 40.489 39.000 -0.059 0.000 1.175 104 F HN 0.036 nan 8.300 nan 0.000 0.468 105 T N -0.947 113.714 114.554 0.179 0.000 2.726 105 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 105 T C 1.229 175.994 174.700 0.108 0.000 1.013 105 T CA -0.166 62.001 62.100 0.111 0.000 0.996 105 T CB 1.089 70.014 68.868 0.095 0.000 1.016 105 T HN 0.711 nan 8.240 nan 0.000 0.529 106 A N 0.557 123.414 122.820 0.062 0.000 1.972 106 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 106 A C 2.514 180.116 177.584 0.030 0.000 1.169 106 A CA 1.546 53.606 52.037 0.039 0.000 0.635 106 A CB -1.440 17.573 19.000 0.023 0.000 0.810 106 A HN 1.259 nan 8.150 nan 0.000 0.446 107 A N -1.747 121.098 122.820 0.041 0.000 2.235 107 A HA 0.389 4.708 4.320 -0.000 0.000 0.208 107 A C 1.788 179.389 177.584 0.029 0.000 1.172 107 A CA 1.238 53.294 52.037 0.031 0.000 0.786 107 A CB -0.987 18.036 19.000 0.038 0.000 0.804 107 A HN 1.901 nan 8.150 nan 0.000 0.479 108 G N -0.788 108.040 108.800 0.047 0.000 2.136 108 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 108 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 108 G C -0.161 174.845 174.900 0.176 0.000 0.989 108 G CA 0.189 45.294 45.100 0.009 0.000 0.682 108 G HN 0.672 nan 8.290 nan 0.000 0.522 109 N N 1.561 120.392 118.700 0.218 0.000 2.492 109 N HA 0.581 5.321 4.740 -0.000 0.000 0.289 109 N C -2.519 173.157 175.510 0.278 0.000 1.133 109 N CA -1.608 51.582 53.050 0.233 0.000 0.961 109 N CB 1.633 40.203 38.487 0.138 0.000 1.186 109 N HN 0.058 nan 8.380 nan 0.000 0.493 110 P HA 0.080 nan 4.420 nan 0.000 0.271 110 P C -0.753 176.601 177.300 0.089 0.000 1.216 110 P CA 0.163 63.302 63.100 0.066 0.000 0.771 110 P CB 0.741 32.478 31.700 0.062 0.000 0.864 111 R N 1.408 121.962 120.500 0.090 0.000 2.531 111 R HA 0.214 4.554 4.340 -0.000 0.000 0.273 111 R C 0.964 177.436 176.300 0.286 0.000 1.070 111 R CA -0.629 55.587 56.100 0.195 0.000 1.112 111 R CB 0.266 30.674 30.300 0.180 0.000 1.049 111 R HN 0.619 nan 8.270 nan 0.000 0.508 112 H N 1.711 120.845 119.070 0.106 0.000 2.897 112 H HA -0.044 4.512 4.556 -0.000 0.000 0.347 112 H C 1.203 176.384 175.328 -0.246 0.000 1.068 112 H CA 0.307 56.332 56.048 -0.039 0.000 1.426 112 H CB 1.178 30.916 29.762 -0.041 0.000 1.410 112 H HN 0.498 nan 8.280 nan 0.000 0.597 113 V N 1.831 121.212 119.914 -0.888 0.000 2.720 113 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 113 V C 1.242 177.038 176.094 -0.497 0.000 1.082 113 V CA 2.028 63.541 62.300 -1.312 0.000 1.101 113 V CB -0.636 30.410 31.823 -1.295 0.000 0.693 113 V HN 0.748 nan 8.190 nan 0.000 0.479 114 D N 1.223 121.679 120.400 0.094 0.000 2.363 114 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 114 D C 1.836 178.191 176.300 0.092 0.000 1.020 114 D CA 0.958 54.995 54.000 0.062 0.000 0.892 114 D CB -0.309 40.528 40.800 0.060 0.000 0.900 114 D HN 0.508 nan 8.370 nan 0.000 0.531 115 G N -0.705 108.178 108.800 0.139 0.000 2.939 115 G HA2 0.020 3.979 3.960 -0.000 0.000 0.210 115 G HA3 0.020 3.979 3.960 -0.000 0.000 0.210 115 G C -0.222 174.848 174.900 0.284 0.000 1.160 115 G CA -0.582 44.642 45.100 0.207 0.000 0.770 115 G HN 0.019 nan 8.290 nan 0.000 0.543 116 W N 1.083 122.324 121.300 -0.099 0.000 2.150 116 W HA 0.355 5.015 4.660 -0.000 0.000 0.341 116 W C 1.499 177.856 176.519 -0.270 0.000 1.276 116 W CA -0.771 56.414 57.345 -0.266 0.000 1.238 116 W CB -0.132 29.058 29.460 -0.450 0.000 1.128 116 W HN -0.104 nan 8.180 nan 0.000 0.581 117 T N 1.225 115.653 114.554 -0.210 0.000 2.737 117 T HA -0.301 4.049 4.350 -0.000 0.000 0.269 117 T C 1.454 176.001 174.700 -0.254 0.000 1.040 117 T CA 1.771 63.694 62.100 -0.296 0.000 1.142 117 T CB -0.468 68.099 68.868 -0.501 0.000 0.861 117 T HN 0.316 nan 8.240 nan 0.000 0.456 118 Y N 1.648 121.772 120.300 -0.294 0.000 2.207 118 Y HA 0.074 4.624 4.550 -0.000 0.000 0.287 118 Y C 2.708 178.551 175.900 -0.095 0.000 1.156 118 Y CA -0.160 57.666 58.100 -0.457 0.000 1.182 118 Y CB -1.337 36.830 38.460 -0.489 0.000 0.979 118 Y HN 0.248 nan 8.280 nan 0.000 0.521 119 A N -0.080 122.810 122.820 0.117 0.000 2.121 119 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 119 A C 2.224 179.910 177.584 0.170 0.000 1.154 119 A CA 0.878 52.993 52.037 0.129 0.000 0.679 119 A CB -1.055 17.998 19.000 0.089 0.000 0.795 119 A HN 0.497 nan 8.150 nan 0.000 0.458 120 L N -0.721 120.610 121.223 0.179 0.000 2.131 120 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 120 L C 2.435 179.435 176.870 0.216 0.000 1.092 120 L CA 0.770 55.743 54.840 0.221 0.000 0.759 120 L CB -0.577 41.565 42.059 0.139 0.000 0.903 120 L HN 0.253 nan 8.230 nan 0.000 0.435 121 V N 0.328 120.391 119.914 0.247 0.000 2.233 121 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 121 V C 2.802 179.027 176.094 0.219 0.000 1.050 121 V CA 2.031 64.491 62.300 0.266 0.000 1.010 121 V CB -1.007 31.042 31.823 0.376 0.000 0.637 121 V HN 0.508 nan 8.190 nan 0.000 0.444 122 A N -0.052 122.903 122.820 0.225 0.000 1.940 122 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 122 A C 2.352 179.986 177.584 0.082 0.000 1.176 122 A CA 1.928 54.019 52.037 0.089 0.000 0.631 122 A CB -0.509 18.528 19.000 0.062 0.000 0.814 122 A HN 0.563 nan 8.150 nan 0.000 0.446 123 R N -0.797 119.785 120.500 0.137 0.000 2.092 123 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 123 R C 2.008 178.412 176.300 0.174 0.000 1.119 123 R CA 1.323 57.525 56.100 0.170 0.000 0.970 123 R CB -0.636 29.811 30.300 0.244 0.000 0.864 123 R HN 0.403 nan 8.270 nan 0.000 0.440 124 V N 1.929 121.899 119.914 0.093 0.000 2.343 124 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 124 V C 2.396 178.508 176.094 0.030 0.000 1.051 124 V CA 1.598 63.873 62.300 -0.042 0.000 1.036 124 V CB -0.434 31.273 31.823 -0.194 0.000 0.654 124 V HN 0.245 nan 8.190 nan 0.000 0.451 125 L N 0.174 121.418 121.223 0.035 0.000 2.042 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 125 L C 2.699 179.582 176.870 0.022 0.000 1.076 125 L CA 1.683 56.533 54.840 0.015 0.000 0.749 125 L CB -0.801 41.241 42.059 -0.029 0.000 0.893 125 L HN 0.368 nan 8.230 nan 0.000 0.432 126 A N -0.183 122.659 122.820 0.036 0.000 1.969 126 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 126 A C 2.069 179.689 177.584 0.060 0.000 1.169 126 A CA 1.629 53.689 52.037 0.039 0.000 0.635 126 A CB -0.468 18.561 19.000 0.048 0.000 0.810 126 A HN 0.430 nan 8.150 nan 0.000 0.445 127 N N 0.042 118.801 118.700 0.098 0.000 2.270 127 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 127 N C 1.649 177.208 175.510 0.081 0.000 1.016 127 N CA 1.178 54.296 53.050 0.114 0.000 0.870 127 N CB -0.311 38.304 38.487 0.214 0.000 0.979 127 N HN 0.558 nan 8.380 nan 0.000 0.431 128 I N 0.789 121.397 120.570 0.064 0.000 2.226 128 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 128 I C 2.598 178.738 176.117 0.038 0.000 1.100 128 I CA 0.927 62.252 61.300 0.042 0.000 1.374 128 I CB -0.135 37.881 38.000 0.027 0.000 1.057 128 I HN 0.067 nan 8.210 nan 0.000 0.413 129 R N 0.788 121.308 120.500 0.033 0.000 2.075 129 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 129 R C 2.383 178.697 176.300 0.024 0.000 1.126 129 R CA 1.475 57.591 56.100 0.025 0.000 0.963 129 R CB -0.233 30.076 30.300 0.014 0.000 0.858 129 R HN 0.356 nan 8.270 nan 0.000 0.435 130 A N 0.293 123.130 122.820 0.029 0.000 2.015 130 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 130 A C 2.124 179.722 177.584 0.023 0.000 1.163 130 A CA 1.489 53.541 52.037 0.025 0.000 0.646 130 A CB -0.425 18.593 19.000 0.030 0.000 0.806 130 A HN 0.466 nan 8.150 nan 0.000 0.448 131 A N -1.233 121.604 122.820 0.028 0.000 2.167 131 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 131 A C 0.853 178.446 177.584 0.015 0.000 1.151 131 A CA 1.033 53.083 52.037 0.022 0.000 0.735 131 A CB -0.422 18.594 19.000 0.027 0.000 0.802 131 A HN 0.590 nan 8.150 nan 0.000 0.467 132 E N -1.740 118.470 120.200 0.018 0.000 2.868 132 E HA -0.199 4.150 4.350 -0.000 0.000 0.278 132 E C 0.561 177.175 176.600 0.023 0.000 1.009 132 E CA 0.552 56.961 56.400 0.015 0.000 0.856 132 E CB -1.397 28.305 29.700 0.005 0.000 1.428 132 E HN 0.583 nan 8.360 nan 0.000 0.423 133 I N -0.508 120.084 120.570 0.037 0.000 2.406 133 I HA 0.043 4.213 4.170 -0.000 0.000 0.249 133 I C 1.213 177.412 176.117 0.137 0.000 1.122 133 I CA 1.517 62.856 61.300 0.064 0.000 1.431 133 I CB -0.462 37.560 38.000 0.037 0.000 1.087 133 I HN 0.220 nan 8.210 nan 0.000 0.424 134 A N 0.739 123.624 122.820 0.109 0.000 2.549 134 A HA 0.433 4.752 4.320 -0.000 0.000 0.297 134 A C 0.046 177.671 177.584 0.068 0.000 1.061 134 A CA -0.394 51.727 52.037 0.140 0.000 0.690 134 A CB 0.890 20.013 19.000 0.204 0.000 1.287 134 A HN 0.209 nan 8.150 nan 0.000 0.402 135 D N -0.367 120.059 120.400 0.044 0.000 2.347 135 D HA 0.048 4.688 4.640 -0.000 0.000 0.215 135 D C 0.617 176.926 176.300 0.014 0.000 0.976 135 D CA 0.766 54.777 54.000 0.018 0.000 0.884 135 D CB -0.623 40.177 40.800 -0.000 0.000 0.915 135 D HN 0.684 nan 8.370 nan 0.000 0.526 136 C N 0.257 119.576 119.300 0.031 0.000 4.356 136 C HA -0.147 4.313 4.460 -0.000 0.000 0.296 136 C C 1.675 176.655 174.990 -0.017 0.000 1.424 136 C CA 0.589 59.615 59.018 0.014 0.000 2.000 136 C CB -2.795 24.942 27.740 -0.005 0.000 1.262 136 C HN 0.439 nan 8.230 nan 0.000 0.789 137 E N 0.515 120.706 120.200 -0.015 0.000 2.072 137 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 137 E C 1.064 177.619 176.600 -0.074 0.000 0.982 137 E CA 1.345 57.722 56.400 -0.039 0.000 0.803 137 E CB 0.137 29.813 29.700 -0.039 0.000 0.755 137 E HN 0.854 nan 8.360 nan 0.000 0.453 138 Q N 0.204 119.963 119.800 -0.069 0.000 2.456 138 Q HA 0.439 4.779 4.340 -0.000 0.000 0.252 138 Q C -1.454 174.545 176.000 -0.002 0.000 1.042 138 Q CA -0.444 55.264 55.803 -0.158 0.000 0.766 138 Q CB 2.334 30.946 28.738 -0.211 0.000 1.196 138 Q HN -0.101 nan 8.270 nan 0.000 0.504 139 V N 2.876 122.764 119.914 -0.043 0.000 2.459 139 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 139 V C -0.970 175.113 176.094 -0.019 0.000 1.029 139 V CA -0.794 61.550 62.300 0.074 0.000 0.874 139 V CB 0.733 32.587 31.823 0.051 0.000 0.985 139 V HN 0.594 nan 8.190 nan 0.000 0.438 140 Y N 4.555 124.859 120.300 0.005 0.000 2.352 140 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 140 Y C -0.239 175.677 175.900 0.027 0.000 0.992 140 Y CA -0.827 57.137 58.100 -0.226 0.000 1.100 140 Y CB 1.850 39.922 38.460 -0.646 0.000 1.192 140 Y HN 0.516 nan 8.280 nan 0.000 0.458 141 L N 5.538 126.922 121.223 0.267 0.000 2.325 141 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 141 L C -1.814 175.360 176.870 0.506 0.000 1.004 141 L CA -0.814 54.189 54.840 0.272 0.000 0.823 141 L CB 0.713 42.752 42.059 -0.033 0.000 1.236 141 L HN 0.509 nan 8.230 nan 0.000 0.415 142 F N 4.124 124.254 119.950 0.301 0.000 2.551 142 F HA 0.897 5.424 4.527 -0.000 0.000 0.316 142 F C -0.078 175.804 175.800 0.136 0.000 1.089 142 F CA -0.290 57.884 58.000 0.289 0.000 0.915 142 F CB 2.148 41.356 39.000 0.347 0.000 1.186 142 F HN 0.617 nan 8.300 nan 0.000 0.456 143 G N 2.931 111.243 108.800 -0.813 0.000 2.719 143 G HA2 0.462 4.422 3.960 -0.000 0.000 0.298 143 G HA3 0.462 4.422 3.960 -0.000 0.000 0.298 143 G C -2.533 171.881 174.900 -0.810 0.000 1.411 143 G CA -0.692 44.028 45.100 -0.634 0.000 0.991 143 G HN 0.941 nan 8.290 nan 0.000 0.509 144 H N 1.152 119.891 119.070 -0.551 0.000 2.524 144 H HA 0.713 5.269 4.556 -0.000 0.000 0.353 144 H C 0.904 176.181 175.328 -0.085 0.000 1.136 144 H CA 0.995 56.898 56.048 -0.241 0.000 1.193 144 H CB 1.888 31.736 29.762 0.144 0.000 1.558 144 H HN 0.876 nan 8.280 nan 0.000 0.515 145 S N 2.151 117.504 115.700 -0.578 0.000 4.116 145 S HA -0.377 4.093 4.470 -0.000 0.000 0.623 145 S C 1.857 176.397 174.600 -0.101 0.000 1.933 145 S CA 2.033 60.078 58.200 -0.258 0.000 4.224 145 S CB -1.730 61.431 63.200 -0.065 0.000 0.208 145 S HN 1.248 nan 8.310 nan 0.000 0.527 146 A N 0.758 123.601 122.820 0.039 0.000 1.986 146 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 146 A C 2.342 179.879 177.584 -0.078 0.000 1.171 146 A CA 2.567 54.637 52.037 0.055 0.000 0.640 146 A CB -1.426 17.737 19.000 0.271 0.000 0.811 146 A HN 1.556 nan 8.150 nan 0.000 0.451 147 G N -1.188 107.581 108.800 -0.051 0.000 2.511 147 G HA2 0.175 4.135 3.960 -0.000 0.000 0.217 147 G HA3 0.175 4.135 3.960 -0.000 0.000 0.217 147 G C 1.356 176.123 174.900 -0.222 0.000 1.133 147 G CA 1.044 46.031 45.100 -0.188 0.000 0.792 147 G HN 0.666 nan 8.290 nan 0.000 0.539 148 G N 0.214 108.871 108.800 -0.239 0.000 2.430 148 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 148 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 148 G C 1.690 176.473 174.900 -0.194 0.000 1.146 148 G CA 0.668 45.622 45.100 -0.244 0.000 0.793 148 G HN 0.477 nan 8.290 nan 0.000 0.537 149 Q N -0.613 119.042 119.800 -0.243 0.000 2.061 149 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 149 Q C 2.194 177.891 176.000 -0.505 0.000 0.984 149 Q CA 1.355 56.951 55.803 -0.344 0.000 0.846 149 Q CB -0.335 28.212 28.738 -0.318 0.000 0.902 149 Q HN 0.501 nan 8.270 nan 0.000 0.421 150 F N 0.984 120.595 119.950 -0.566 0.000 2.095 150 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 150 F C 2.091 177.474 175.800 -0.694 0.000 1.104 150 F CA 1.300 58.937 58.000 -0.606 0.000 1.232 150 F CB -0.242 38.355 39.000 -0.672 0.000 0.987 150 F HN -0.185 nan 8.300 nan 0.000 0.475 151 V N 0.699 120.480 119.914 -0.222 0.000 2.295 151 V HA -0.352 3.767 4.120 -0.000 0.000 0.246 151 V C 2.374 178.214 176.094 -0.424 0.000 1.049 151 V CA 2.441 64.571 62.300 -0.284 0.000 1.024 151 V CB -1.292 30.426 31.823 -0.175 0.000 0.648 151 V HN 0.688 nan 8.190 nan 0.000 0.447 152 H N -0.057 118.762 119.070 -0.418 0.000 2.462 152 H HA -0.013 4.542 4.556 -0.000 0.000 0.292 152 H C 2.245 177.352 175.328 -0.369 0.000 1.049 152 H CA 1.345 57.174 56.048 -0.365 0.000 1.334 152 H CB -0.284 29.283 29.762 -0.324 0.000 1.404 152 H HN 0.271 nan 8.280 nan 0.000 0.544 153 R N 0.338 120.242 120.500 -0.993 0.000 2.119 153 R HA 0.132 4.472 4.340 -0.000 0.000 0.222 153 R C 1.059 176.782 176.300 -0.962 0.000 1.088 153 R CA 0.378 55.977 56.100 -0.836 0.000 0.984 153 R CB -0.066 29.736 30.300 -0.830 0.000 0.884 153 R HN 0.320 nan 8.270 nan 0.000 0.447 157 S N 0.181 115.817 115.700 -0.106 0.000 2.649 157 S HA 0.364 4.834 4.470 -0.000 0.000 0.246 157 S C 0.151 174.602 174.600 -0.248 0.000 1.057 157 S CA -0.339 57.665 58.200 -0.327 0.000 1.051 157 S CB 0.450 63.411 63.200 -0.398 0.000 1.018 157 S HN 0.165 nan 8.310 nan 0.000 0.569 158 Q N 1.705 121.466 119.800 -0.065 0.000 2.387 158 Q HA 0.592 4.932 4.340 -0.000 0.000 0.273 158 Q C -3.063 172.960 176.000 0.038 0.000 1.089 158 Q CA -2.336 53.467 55.803 0.000 0.000 0.824 158 Q CB 0.771 29.544 28.738 0.059 0.000 1.367 158 Q HN 0.106 nan 8.270 nan 0.000 0.443 159 P HA 0.025 nan 4.420 nan 0.000 0.265 159 P C -0.056 177.350 177.300 0.177 0.000 1.187 159 P CA 0.395 63.492 63.100 -0.004 0.000 0.766 159 P CB 0.381 32.089 31.700 0.014 0.000 0.820 160 H N 1.083 120.235 119.070 0.138 0.000 2.563 160 H HA 0.121 4.677 4.556 -0.000 0.000 0.264 160 H C 1.852 177.299 175.328 0.197 0.000 0.957 160 H CA 0.332 56.507 56.048 0.213 0.000 1.173 160 H CB 0.285 30.158 29.762 0.184 0.000 1.420 160 H HN 0.445 nan 8.280 nan 0.000 0.551 161 A N 2.200 125.127 122.820 0.178 0.000 1.927 161 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 161 A C -0.072 177.471 177.584 -0.068 0.000 1.185 161 A CA 1.426 53.501 52.037 0.063 0.000 0.639 161 A CB -1.309 17.700 19.000 0.015 0.000 0.820 161 A HN 0.324 nan 8.150 nan 0.000 0.451 162 P HA 0.020 nan 4.420 nan 0.000 0.226 162 P C -0.324 176.599 177.300 -0.628 0.000 1.153 162 P CA 0.672 63.415 63.100 -0.596 0.000 0.777 162 P CB -0.040 31.049 31.700 -1.019 0.000 0.794 163 F N -1.985 117.999 119.950 0.056 0.000 2.426 163 F HA 0.303 4.830 4.527 -0.000 0.000 0.348 163 F C 1.661 177.513 175.800 0.088 0.000 1.124 163 F CA -0.767 57.250 58.000 0.028 0.000 1.008 163 F CB 0.891 39.858 39.000 -0.055 0.000 1.139 163 F HN -0.158 nan 8.300 nan 0.000 0.452 164 H N 2.471 121.536 119.070 -0.007 0.000 2.403 164 H HA 0.480 5.036 4.556 -0.000 0.000 0.298 164 H C -0.017 175.187 175.328 -0.206 0.000 1.059 164 H CA 1.071 57.015 56.048 -0.174 0.000 1.363 164 H CB 0.427 29.931 29.762 -0.431 0.000 1.410 164 H HN 0.612 nan 8.280 nan 0.000 0.528 165 A N -0.150 122.474 122.820 -0.326 0.000 2.574 165 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 165 A C -1.705 175.910 177.584 0.052 0.000 1.062 165 A CA -0.449 51.444 52.037 -0.239 0.000 0.686 165 A CB 1.620 20.249 19.000 -0.617 0.000 1.285 165 A HN 0.086 nan 8.150 nan 0.000 0.403 166 V N 1.049 121.146 119.914 0.306 0.000 2.711 166 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 166 V C -0.541 175.783 176.094 0.382 0.000 1.097 166 V CA -0.374 62.086 62.300 0.267 0.000 0.906 166 V CB 2.170 33.933 31.823 -0.101 0.000 1.015 166 V HN 0.975 nan 8.190 nan 0.000 0.427 167 T N 3.686 118.506 114.554 0.442 0.000 2.879 167 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 167 T C -0.293 174.450 174.700 0.072 0.000 0.993 167 T CA -0.317 61.946 62.100 0.272 0.000 0.975 167 T CB 1.718 70.755 68.868 0.282 0.000 0.981 167 T HN 0.968 nan 8.240 nan 0.000 0.439 168 A N 2.485 125.297 122.820 -0.013 0.000 2.287 168 A HA 0.843 5.163 4.320 -0.000 0.000 0.317 168 A C -0.032 177.508 177.584 -0.074 0.000 1.220 168 A CA -0.778 51.193 52.037 -0.110 0.000 0.835 168 A CB 0.518 19.459 19.000 -0.100 0.000 1.180 168 A HN 1.016 nan 8.150 nan 0.000 0.500 169 A N 3.334 126.065 122.820 -0.147 0.000 2.303 169 A HA 0.616 4.936 4.320 -0.000 0.000 0.320 169 A C 0.288 177.855 177.584 -0.028 0.000 1.192 169 A CA -0.762 51.284 52.037 0.015 0.000 0.821 169 A CB 0.007 19.113 19.000 0.177 0.000 1.188 169 A HN 1.043 nan 8.150 nan 0.000 0.492 170 N N -0.029 118.702 118.700 0.053 0.000 2.707 170 N HA -0.124 4.616 4.740 -0.000 0.000 0.253 170 N C -2.689 172.758 175.510 -0.106 0.000 0.998 170 N CA 1.013 54.082 53.050 0.031 0.000 0.751 170 N CB -1.648 36.888 38.487 0.081 0.000 0.920 170 N HN 0.424 nan 8.380 nan 0.000 0.539 171 P HA 0.039 nan 4.420 nan 0.000 0.266 171 P C 1.300 178.441 177.300 -0.266 0.000 1.195 171 P CA 0.221 63.096 63.100 -0.376 0.000 0.768 171 P CB 0.508 31.676 31.700 -0.888 0.000 0.838 172 G N 1.969 110.688 108.800 -0.135 0.000 2.422 172 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.218 172 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.218 172 G C -0.263 174.704 174.900 0.112 0.000 1.140 172 G CA 0.426 45.533 45.100 0.010 0.000 0.775 172 G HN 0.685 nan 8.290 nan 0.000 0.545 173 W N -1.713 119.387 121.300 -0.333 0.000 2.881 173 W HA 0.642 5.302 4.660 -0.000 0.000 0.380 173 W C -2.455 173.792 176.519 -0.452 0.000 1.170 173 W CA -2.217 54.978 57.345 -0.250 0.000 1.171 173 W CB 0.161 29.555 29.460 -0.111 0.000 1.464 173 W HN -0.115 nan 8.180 nan 0.000 0.574 174 Y N 0.400 120.401 120.300 -0.499 0.000 2.512 174 Y HA 0.463 5.012 4.550 -0.000 0.000 0.348 174 Y C 0.503 176.021 175.900 -0.636 0.000 0.990 174 Y CA -1.040 56.653 58.100 -0.677 0.000 1.033 174 Y CB 2.435 40.423 38.460 -0.787 0.000 1.259 174 Y HN 0.216 nan 8.280 nan 0.000 0.461 175 T N 4.534 118.975 114.554 -0.188 0.000 2.752 175 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 175 T C -0.003 174.832 174.700 0.226 0.000 0.923 175 T CA -0.349 61.671 62.100 -0.133 0.000 1.112 175 T CB -0.276 68.522 68.868 -0.117 0.000 0.884 175 T HN 0.291 nan 8.240 nan 0.000 0.525 176 L N 6.416 127.784 121.223 0.241 0.000 2.417 176 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 176 L C -1.558 175.472 176.870 0.266 0.000 1.158 176 L CA -2.139 52.911 54.840 0.350 0.000 0.819 176 L CB 0.404 42.661 42.059 0.329 0.000 1.112 176 L HN 0.378 nan 8.230 nan 0.000 0.458 177 P HA 0.099 nan 4.420 nan 0.000 0.231 177 P C -0.489 176.834 177.300 0.037 0.000 1.811 177 P CA 0.058 63.245 63.100 0.144 0.000 1.051 177 P CB 0.298 32.085 31.700 0.145 0.000 1.951 178 T N 0.378 114.918 114.554 -0.024 0.000 2.957 178 T HA 0.372 4.722 4.350 -0.000 0.000 0.336 178 T C -0.427 174.189 174.700 -0.139 0.000 1.462 178 T CA -0.359 61.726 62.100 -0.024 0.000 1.073 178 T CB 0.369 69.246 68.868 0.014 0.000 1.319 178 T HN -0.159 nan 8.240 nan 0.000 0.485 179 F N 1.570 121.538 119.950 0.030 0.000 2.773 179 F HA 0.289 4.816 4.527 -0.000 0.000 0.304 179 F C 2.012 177.793 175.800 -0.033 0.000 1.129 179 F CA -0.049 57.971 58.000 0.034 0.000 1.378 179 F CB 0.189 39.212 39.000 0.037 0.000 1.095 179 F HN 0.659 nan 8.300 nan 0.000 0.565 180 E N -0.841 119.328 120.200 -0.052 0.000 2.204 180 E HA -0.111 4.238 4.350 -0.000 0.000 0.194 180 E C -0.102 176.301 176.600 -0.328 0.000 0.989 180 E CA 0.921 57.162 56.400 -0.265 0.000 0.824 180 E CB -0.026 29.359 29.700 -0.524 0.000 0.756 180 E HN 0.513 nan 8.360 nan 0.000 0.477 181 H N -1.064 118.086 119.070 0.133 0.000 2.622 181 H HA 0.332 4.887 4.556 -0.000 0.000 0.363 181 H C -0.470 174.953 175.328 0.159 0.000 1.151 181 H CA -1.105 55.022 56.048 0.132 0.000 1.184 181 H CB 1.428 31.265 29.762 0.126 0.000 1.643 181 H HN -0.142 nan 8.280 nan 0.000 0.531 182 R N 1.837 122.513 120.500 0.294 0.000 2.590 182 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 182 R C -0.593 175.912 176.300 0.341 0.000 1.061 182 R CA -0.452 55.829 56.100 0.303 0.000 1.081 182 R CB 0.341 30.789 30.300 0.247 0.000 0.984 182 R HN 0.566 nan 8.270 nan 0.000 0.448 183 F N 6.558 126.653 119.950 0.241 0.000 2.629 183 F HA 0.062 4.589 4.527 -0.000 0.000 0.377 183 F C -1.349 174.635 175.800 0.307 0.000 1.101 183 F CA -1.219 56.907 58.000 0.211 0.000 1.301 183 F CB 0.950 40.025 39.000 0.125 0.000 1.062 183 F HN 0.556 nan 8.300 nan 0.000 0.583 184 P HA -0.034 nan 4.420 nan 0.000 0.255 184 P C 0.733 177.752 177.300 -0.468 0.000 1.248 184 P CA 0.538 62.934 63.100 -1.174 0.000 0.807 184 P CB 0.040 31.139 31.700 -1.001 0.000 1.150 185 E N 0.486 120.698 120.200 0.020 0.000 2.107 185 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 185 E C 0.915 177.601 176.600 0.144 0.000 0.982 185 E CA 0.859 57.359 56.400 0.166 0.000 0.809 185 E CB -0.029 29.803 29.700 0.219 0.000 0.756 185 E HN 0.215 nan 8.360 nan 0.000 0.459 186 G N -0.793 108.121 108.800 0.190 0.000 3.135 186 G HA2 0.385 4.345 3.960 -0.000 0.000 0.278 186 G HA3 0.385 4.345 3.960 -0.000 0.000 0.278 186 G C -0.054 174.940 174.900 0.157 0.000 1.302 186 G CA -0.616 44.599 45.100 0.191 0.000 0.880 186 G HN 0.098 nan 8.290 nan 0.000 0.574 187 L N 0.098 121.282 121.223 -0.065 0.000 2.667 187 L HA 0.284 4.624 4.340 -0.000 0.000 0.232 187 L C 0.230 177.070 176.870 -0.050 0.000 1.138 187 L CA -0.102 54.614 54.840 -0.208 0.000 0.921 187 L CB 0.279 41.816 42.059 -0.870 0.000 1.180 187 L HN 0.258 nan 8.230 nan 0.000 0.487 188 D N 0.105 120.609 120.400 0.174 0.000 2.312 188 D HA 0.401 5.040 4.640 -0.000 0.000 0.248 188 D C 1.148 177.646 176.300 0.330 0.000 1.086 188 D CA 0.983 55.203 54.000 0.365 0.000 0.948 188 D CB 1.443 42.438 40.800 0.325 0.000 1.162 188 D HN 0.141 nan 8.370 nan 0.000 0.446 189 G N 0.956 109.935 108.800 0.298 0.000 2.143 189 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 189 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 189 G C 0.588 175.650 174.900 0.270 0.000 0.981 189 G CA 0.565 45.838 45.100 0.289 0.000 0.665 189 G HN 1.062 nan 8.290 nan 0.000 0.528 190 V N -3.830 116.187 119.914 0.172 0.000 3.199 190 V HA 0.693 4.813 4.120 -0.000 0.000 0.331 190 V C 1.574 177.687 176.094 0.031 0.000 1.446 190 V CA 0.774 63.106 62.300 0.052 0.000 1.120 190 V CB 0.028 31.803 31.823 -0.079 0.000 1.051 190 V HN 2.087 nan 8.190 nan 0.000 0.495 191 G N 1.263 110.090 108.800 0.045 0.000 2.160 191 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 191 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 191 G C -0.078 174.787 174.900 -0.060 0.000 1.008 191 G CA 0.737 45.824 45.100 -0.020 0.000 0.724 191 G HN 0.604 nan 8.290 nan 0.000 0.514 192 L N 0.376 121.614 121.223 0.025 0.000 2.439 192 L HA 0.749 5.089 4.340 -0.000 0.000 0.259 192 L C 1.207 178.290 176.870 0.354 0.000 1.129 192 L CA -0.049 54.821 54.840 0.049 0.000 0.803 192 L CB 1.442 43.501 42.059 -0.001 0.000 1.161 192 L HN 0.418 nan 8.230 nan 0.000 0.462 193 T N -3.824 111.047 114.554 0.529 0.000 2.907 193 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 193 T C 0.623 175.502 174.700 0.298 0.000 1.066 193 T CA -0.836 61.410 62.100 0.243 0.000 1.012 193 T CB 1.756 70.695 68.868 0.119 0.000 1.184 193 T HN 0.481 nan 8.240 nan 0.000 0.522 194 E N 0.539 120.760 120.200 0.035 0.000 2.160 194 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 194 E C 1.335 178.003 176.600 0.113 0.000 0.991 194 E CA 1.320 57.787 56.400 0.112 0.000 0.810 194 E CB -0.205 29.488 29.700 -0.012 0.000 0.742 194 E HN 0.624 nan 8.360 nan 0.000 0.466 195 D N -0.180 120.238 120.400 0.029 0.000 2.144 195 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 195 D C 1.839 178.111 176.300 -0.047 0.000 0.984 195 D CA 1.045 55.018 54.000 -0.044 0.000 0.834 195 D CB -0.440 40.276 40.800 -0.140 0.000 0.955 195 D HN 0.401 nan 8.370 nan 0.000 0.465 196 H N -0.328 118.779 119.070 0.063 0.000 2.321 196 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 196 H C 1.921 177.316 175.328 0.111 0.000 1.087 196 H CA 0.823 56.900 56.048 0.047 0.000 1.319 196 H CB -0.106 29.683 29.762 0.045 0.000 1.379 196 H HN 0.013 nan 8.280 nan 0.000 0.501 197 L N 0.668 122.069 121.223 0.297 0.000 2.017 197 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 197 L C 2.364 179.347 176.870 0.188 0.000 1.073 197 L CA 1.871 56.859 54.840 0.246 0.000 0.745 197 L CB -1.044 41.192 42.059 0.294 0.000 0.894 197 L HN 0.272 nan 8.230 nan 0.000 0.432 198 A N -0.434 122.470 122.820 0.140 0.000 1.908 198 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 198 A C 2.415 180.080 177.584 0.135 0.000 1.181 198 A CA 1.925 54.022 52.037 0.100 0.000 0.627 198 A CB -0.544 18.490 19.000 0.056 0.000 0.818 198 A HN 0.517 nan 8.150 nan 0.000 0.445 199 R N -1.145 119.438 120.500 0.138 0.000 2.075 199 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 199 R C 2.141 178.705 176.300 0.441 0.000 1.126 199 R CA 1.298 57.518 56.100 0.199 0.000 0.963 199 R CB -0.590 29.715 30.300 0.008 0.000 0.858 199 R HN 0.506 nan 8.270 nan 0.000 0.435 200 L N 1.288 122.771 121.223 0.433 0.000 1.989 200 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 200 L C 1.929 179.149 176.870 0.582 0.000 1.071 200 L CA 1.773 56.933 54.840 0.534 0.000 0.749 200 L CB -0.493 41.837 42.059 0.451 0.000 0.890 200 L HN 0.137 nan 8.230 nan 0.000 0.431 201 L N -0.494 120.932 121.223 0.338 0.000 2.127 201 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 201 L C 2.608 179.508 176.870 0.051 0.000 1.089 201 L CA 1.189 56.070 54.840 0.068 0.000 0.757 201 L CB -0.915 41.129 42.059 -0.026 0.000 0.899 201 L HN 0.443 nan 8.230 nan 0.000 0.434 202 A N -1.289 121.630 122.820 0.164 0.000 2.016 202 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 202 A C 0.984 178.646 177.584 0.130 0.000 1.162 202 A CA 0.194 52.298 52.037 0.111 0.000 0.662 202 A CB -0.469 18.603 19.000 0.121 0.000 0.812 202 A HN 0.312 nan 8.150 nan 0.000 0.450 203 Y N 2.249 122.646 120.300 0.161 0.000 2.511 203 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 203 Y C -1.856 174.100 175.900 0.093 0.000 1.177 203 Y CA -2.054 56.101 58.100 0.091 0.000 1.422 203 Y CB 0.626 39.059 38.460 -0.046 0.000 1.271 203 Y HN 0.187 nan 8.280 nan 0.000 0.550 207 I N 3.175 123.774 120.570 0.049 0.000 2.297 207 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 207 I C -0.575 175.589 176.117 0.078 0.000 1.033 207 I CA -0.691 60.652 61.300 0.072 0.000 1.253 207 I CB 0.990 39.062 38.000 0.121 0.000 1.396 207 I HN 0.341 nan 8.210 nan 0.000 0.476 208 L N 7.540 128.815 121.223 0.088 0.000 2.265 208 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 208 L C -0.163 176.786 176.870 0.131 0.000 1.033 208 L CA -0.146 54.749 54.840 0.092 0.000 0.814 208 L CB 1.045 43.161 42.059 0.094 0.000 1.203 208 L HN 0.657 nan 8.230 nan 0.000 0.423 209 A N 3.975 126.881 122.820 0.143 0.000 2.332 209 A HA 0.739 5.058 4.320 -0.000 0.000 0.300 209 A C 0.103 177.767 177.584 0.133 0.000 1.153 209 A CA -0.157 52.007 52.037 0.212 0.000 0.764 209 A CB 0.834 20.035 19.000 0.334 0.000 1.174 209 A HN 0.811 nan 8.150 nan 0.000 0.467 210 G N 1.528 110.378 108.800 0.083 0.000 2.380 210 G HA2 0.380 4.340 3.960 -0.000 0.000 0.262 210 G HA3 0.380 4.340 3.960 -0.000 0.000 0.262 210 G C 0.348 175.072 174.900 -0.294 0.000 1.243 210 G CA 0.285 45.352 45.100 -0.055 0.000 0.865 210 G HN 0.814 nan 8.290 nan 0.000 0.513 211 D N 1.156 121.251 120.400 -0.508 0.000 2.363 211 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 211 D C 1.321 177.238 176.300 -0.639 0.000 1.020 211 D CA 0.519 53.872 54.000 -1.079 0.000 0.892 211 D CB 0.351 40.647 40.800 -0.840 0.000 0.900 211 D HN 0.300 nan 8.370 nan 0.000 0.531 212 Q N 0.062 119.661 119.800 -0.336 0.000 2.247 212 Q HA 0.066 4.406 4.340 -0.000 0.000 0.204 212 Q C -0.093 175.828 176.000 -0.130 0.000 0.872 212 Q CA 0.065 55.748 55.803 -0.200 0.000 0.951 212 Q CB 0.272 28.936 28.738 -0.123 0.000 1.099 212 Q HN 0.296 nan 8.270 nan 0.000 0.501 213 D N 1.364 121.698 120.400 -0.111 0.000 2.619 213 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 213 D C 0.697 176.965 176.300 -0.053 0.000 1.133 213 D CA -0.083 53.926 54.000 0.016 0.000 1.017 213 D CB -0.330 40.562 40.800 0.152 0.000 1.077 213 D HN 0.336 nan 8.370 nan 0.000 0.503 214 I N -1.606 118.876 120.570 -0.147 0.000 4.310 214 I HA 0.470 4.640 4.170 -0.000 0.000 0.328 214 I C 0.459 176.527 176.117 -0.082 0.000 1.406 214 I CA -0.751 60.334 61.300 -0.359 0.000 1.174 214 I CB 0.536 38.239 38.000 -0.496 0.000 1.279 214 I HN 0.002 nan 8.210 nan 0.000 0.471 215 A N 1.968 124.781 122.820 -0.013 0.000 2.425 215 A HA 0.610 4.930 4.320 -0.000 0.000 0.249 215 A C 0.659 178.276 177.584 0.056 0.000 1.084 215 A CA 0.610 52.660 52.037 0.021 0.000 0.781 215 A CB 0.041 19.046 19.000 0.008 0.000 1.019 215 A HN 0.566 nan 8.150 nan 0.000 0.490 220 N N 0.299 118.994 118.700 -0.007 0.000 2.398 220 N HA 0.137 4.876 4.740 -0.000 0.000 0.188 220 N C 0.352 175.846 175.510 -0.027 0.000 1.122 220 N CA 0.086 53.136 53.050 -0.001 0.000 0.866 220 N CB 0.164 38.670 38.487 0.032 0.000 0.970 220 N HN 0.231 nan 8.380 nan 0.000 0.462 221 L N 2.390 123.582 121.223 -0.052 0.000 2.418 221 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 221 L C -2.192 174.633 176.870 -0.076 0.000 1.135 221 L CA -1.537 53.263 54.840 -0.067 0.000 0.870 221 L CB 0.124 42.147 42.059 -0.059 0.000 1.154 221 L HN -0.093 nan 8.230 nan 0.000 0.462 222 P HA 0.037 nan 4.420 nan 0.000 0.260 222 P C -0.433 176.732 177.300 -0.225 0.000 1.185 222 P CA 0.474 63.458 63.100 -0.193 0.000 0.763 222 P CB 0.507 32.050 31.700 -0.262 0.000 0.776 223 S N 1.065 116.627 115.700 -0.230 0.000 2.730 223 S HA 0.077 4.547 4.470 -0.000 0.000 0.244 223 S C 0.360 174.829 174.600 -0.219 0.000 1.022 223 S CA -0.262 57.825 58.200 -0.188 0.000 1.014 223 S CB 0.043 63.170 63.200 -0.122 0.000 0.963 223 S HN 0.478 nan 8.310 nan 0.000 0.540 224 E N 2.044 122.055 120.200 -0.314 0.000 2.408 224 E HA 0.063 4.413 4.350 -0.000 0.000 0.259 224 E C -1.783 174.643 176.600 -0.290 0.000 1.110 224 E CA -1.733 54.483 56.400 -0.306 0.000 0.929 224 E CB 0.343 29.810 29.700 -0.389 0.000 0.971 224 E HN -0.031 nan 8.360 nan 0.000 0.438 225 P HA -0.220 nan 4.420 nan 0.000 0.216 225 P C 0.801 177.990 177.300 -0.185 0.000 1.150 225 P CA 1.587 64.587 63.100 -0.167 0.000 0.837 225 P CB 0.144 31.771 31.700 -0.123 0.000 0.786 226 A N -0.274 122.404 122.820 -0.238 0.000 1.969 226 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 226 A C 2.280 179.769 177.584 -0.159 0.000 1.169 226 A CA 1.895 53.825 52.037 -0.179 0.000 0.635 226 A CB -1.457 17.468 19.000 -0.125 0.000 0.810 226 A HN 0.206 nan 8.150 nan 0.000 0.445 227 A N -0.153 122.424 122.820 -0.405 0.000 1.872 227 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 227 A C 2.121 179.625 177.584 -0.133 0.000 1.187 227 A CA 1.275 53.158 52.037 -0.256 0.000 0.614 227 A CB -0.584 18.094 19.000 -0.536 0.000 0.826 227 A HN 0.445 nan 8.150 nan 0.000 0.442 228 L N -0.824 120.298 121.223 -0.170 0.000 2.042 228 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 228 L C 2.779 179.577 176.870 -0.121 0.000 1.076 228 L CA 1.472 56.235 54.840 -0.128 0.000 0.749 228 L CB -0.520 41.467 42.059 -0.120 0.000 0.893 228 L HN 0.355 nan 8.230 nan 0.000 0.432 229 R N -0.118 120.310 120.500 -0.119 0.000 2.159 229 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 229 R C 2.138 178.297 176.300 -0.235 0.000 1.131 229 R CA 1.232 57.261 56.100 -0.119 0.000 0.982 229 R CB -0.239 30.011 30.300 -0.083 0.000 0.868 229 R HN 0.565 nan 8.270 nan 0.000 0.453 230 Q N -0.539 119.082 119.800 -0.299 0.000 2.435 230 Q HA 0.110 4.450 4.340 -0.000 0.000 0.207 230 Q C 0.528 176.314 176.000 -0.358 0.000 0.956 230 Q CA 0.518 55.953 55.803 -0.612 0.000 0.917 230 Q CB 0.813 29.407 28.738 -0.239 0.000 0.997 230 Q HN 0.380 nan 8.270 nan 0.000 0.497 231 G N 0.397 109.076 108.800 -0.201 0.000 2.339 231 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.381 231 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.381 231 G C -2.742 172.046 174.900 -0.187 0.000 1.400 231 G CA -0.833 44.162 45.100 -0.175 0.000 1.002 231 G HN -0.207 nan 8.290 nan 0.000 0.633 232 P HA 0.116 nan 4.420 nan 0.000 0.231 232 P C 0.341 177.553 177.300 -0.148 0.000 1.168 232 P CA 1.617 64.580 63.100 -0.228 0.000 0.779 232 P CB -0.031 31.534 31.700 -0.226 0.000 0.844 233 H N -4.657 114.436 119.070 0.038 0.000 2.948 233 H HA 0.469 5.025 4.556 -0.000 0.000 0.315 233 H C 0.903 176.288 175.328 0.095 0.000 1.360 233 H CA -1.026 55.056 56.048 0.056 0.000 1.125 233 H CB 0.076 29.884 29.762 0.076 0.000 1.844 233 H HN -0.424 nan 8.280 nan 0.000 0.529 234 R N -0.953 119.742 120.500 0.325 0.000 2.115 234 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 234 R C 1.219 177.752 176.300 0.387 0.000 1.111 234 R CA 1.486 57.750 56.100 0.272 0.000 0.976 234 R CB -0.384 30.026 30.300 0.183 0.000 0.870 234 R HN 0.499 nan 8.270 nan 0.000 0.445 235 Y N 1.655 122.152 120.300 0.327 0.000 2.145 235 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 235 Y C 2.295 178.376 175.900 0.302 0.000 1.145 235 Y CA 1.013 59.268 58.100 0.258 0.000 1.148 235 Y CB -0.608 37.919 38.460 0.112 0.000 0.981 235 Y HN 0.020 nan 8.280 nan 0.000 0.507 236 A N 0.782 123.784 122.820 0.303 0.000 1.908 236 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 236 A C 2.348 179.952 177.584 0.034 0.000 1.181 236 A CA 1.989 54.017 52.037 -0.016 0.000 0.627 236 A CB -0.650 18.216 19.000 -0.223 0.000 0.818 236 A HN 0.558 nan 8.150 nan 0.000 0.445 237 R N -0.585 119.989 120.500 0.123 0.000 2.092 237 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 237 R C 2.469 178.860 176.300 0.150 0.000 1.119 237 R CA 1.064 57.273 56.100 0.183 0.000 0.970 237 R CB -0.482 30.003 30.300 0.308 0.000 0.864 237 R HN 0.518 nan 8.270 nan 0.000 0.440 238 A N 1.609 124.548 122.820 0.198 0.000 1.908 238 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 238 A C 2.083 179.687 177.584 0.034 0.000 1.181 238 A CA 1.262 53.355 52.037 0.093 0.000 0.627 238 A CB -0.355 18.783 19.000 0.230 0.000 0.818 238 A HN 0.220 nan 8.150 nan 0.000 0.445 239 R N -1.611 118.900 120.500 0.018 0.000 2.092 239 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 239 R C 2.275 178.643 176.300 0.114 0.000 1.119 239 R CA 1.213 57.338 56.100 0.042 0.000 0.970 239 R CB -0.637 29.621 30.300 -0.070 0.000 0.864 239 R HN 0.767 nan 8.270 nan 0.000 0.440 240 H N 0.239 119.309 119.070 -0.001 0.000 2.321 240 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 240 H C 1.828 177.172 175.328 0.026 0.000 1.087 240 H CA 1.832 57.886 56.048 0.011 0.000 1.319 240 H CB -0.162 29.610 29.762 0.016 0.000 1.379 240 H HN 0.163 nan 8.280 nan 0.000 0.501 241 Y N 0.744 120.979 120.300 -0.108 0.000 2.145 241 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 241 Y C 2.588 178.552 175.900 0.108 0.000 1.145 241 Y CA 2.013 59.982 58.100 -0.218 0.000 1.148 241 Y CB -1.154 36.671 38.460 -1.059 0.000 0.981 241 Y HN 0.217 nan 8.280 nan 0.000 0.507 242 Y N 1.382 121.694 120.300 0.021 0.000 2.114 242 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 242 Y C 2.623 178.542 175.900 0.032 0.000 1.165 242 Y CA 2.494 60.693 58.100 0.165 0.000 1.148 242 Y CB -0.725 37.836 38.460 0.169 0.000 0.972 242 Y HN 0.419 nan 8.280 nan 0.000 0.504 243 E N -0.202 119.953 120.200 -0.075 0.000 2.110 243 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 243 E C 2.166 178.549 176.600 -0.362 0.000 0.988 243 E CA 1.049 57.306 56.400 -0.237 0.000 0.804 243 E CB -0.304 29.316 29.700 -0.133 0.000 0.745 243 E HN 0.558 nan 8.360 nan 0.000 0.458 244 A N 0.737 123.365 122.820 -0.320 0.000 1.929 244 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 244 A C 2.401 179.752 177.584 -0.388 0.000 1.176 244 A CA 1.389 53.251 52.037 -0.292 0.000 0.628 244 A CB -0.944 17.967 19.000 -0.147 0.000 0.816 244 A HN 0.435 nan 8.150 nan 0.000 0.444 245 G N -0.966 107.521 108.800 -0.521 0.000 2.402 245 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 245 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 245 G C 1.608 175.723 174.900 -1.308 0.000 1.162 245 G CA 1.019 45.558 45.100 -0.936 0.000 0.777 245 G HN 0.573 nan 8.290 nan 0.000 0.539 246 Q N -0.223 118.650 119.800 -1.544 0.000 2.077 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 246 Q C 2.833 178.286 176.000 -0.911 0.000 0.989 246 Q CA 1.367 56.175 55.803 -1.658 0.000 0.853 246 Q CB -0.066 28.023 28.738 -1.082 0.000 0.907 246 Q HN 0.404 nan 8.270 nan 0.000 0.418 247 R N -0.670 119.464 120.500 -0.611 0.000 2.075 247 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 247 R C 2.274 178.373 176.300 -0.335 0.000 1.126 247 R CA 0.930 56.798 56.100 -0.387 0.000 0.963 247 R CB -0.301 29.833 30.300 -0.277 0.000 0.858 247 R HN 0.234 nan 8.270 nan 0.000 0.435 248 A N 1.384 123.991 122.820 -0.356 0.000 1.908 248 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 248 A C 2.361 179.795 177.584 -0.249 0.000 1.181 248 A CA 1.854 53.742 52.037 -0.247 0.000 0.627 248 A CB -0.607 18.267 19.000 -0.210 0.000 0.818 248 A HN 0.404 nan 8.150 nan 0.000 0.445 249 A N -0.361 122.230 122.820 -0.381 0.000 1.898 249 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 249 A C 2.493 179.940 177.584 -0.228 0.000 1.181 249 A CA 1.936 53.801 52.037 -0.287 0.000 0.620 249 A CB -0.961 17.823 19.000 -0.360 0.000 0.819 249 A HN 1.050 nan 8.150 nan 0.000 0.442 250 A N 0.359 123.006 122.820 -0.288 0.000 1.969 250 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 250 A C 2.171 179.670 177.584 -0.143 0.000 1.169 250 A CA 1.596 53.511 52.037 -0.203 0.000 0.635 250 A CB -0.650 18.216 19.000 -0.224 0.000 0.810 250 A HN 0.783 nan 8.150 nan 0.000 0.445 251 Q N -0.781 118.932 119.800 -0.143 0.000 2.364 251 Q HA -0.058 4.282 4.340 -0.000 0.000 0.207 251 Q C 1.586 177.542 176.000 -0.074 0.000 0.970 251 Q CA 1.314 57.059 55.803 -0.098 0.000 0.888 251 Q CB -0.184 28.501 28.738 -0.090 0.000 0.951 251 Q HN 0.625 nan 8.270 nan 0.000 0.469 252 R N -0.214 120.238 120.500 -0.079 0.000 2.334 252 R HA 0.174 4.514 4.340 -0.000 0.000 0.212 252 R C 0.748 177.017 176.300 -0.050 0.000 0.897 252 R CA 0.410 56.478 56.100 -0.054 0.000 1.056 252 R CB 0.685 30.960 30.300 -0.042 0.000 1.046 252 R HN 0.455 nan 8.270 nan 0.000 0.513 253 G N 1.834 110.596 108.800 -0.064 0.000 2.198 253 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 253 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 253 G C -0.021 174.854 174.900 -0.042 0.000 1.025 253 G CA 0.115 45.183 45.100 -0.053 0.000 0.769 253 G HN 0.150 nan 8.290 nan 0.000 0.507 254 L N 0.878 122.071 121.223 -0.049 0.000 2.357 254 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 254 L C -1.264 175.598 176.870 -0.014 0.000 1.080 254 L CA -2.249 52.575 54.840 -0.027 0.000 0.803 254 L CB 0.863 42.909 42.059 -0.022 0.000 1.174 254 L HN -0.044 nan 8.230 nan 0.000 0.443 255 P HA 0.037 nan 4.420 nan 0.000 0.268 255 P C -1.116 176.227 177.300 0.071 0.000 1.205 255 P CA 0.075 63.193 63.100 0.030 0.000 0.771 255 P CB 0.411 32.122 31.700 0.018 0.000 0.858 256 F N 1.591 121.461 119.950 -0.133 0.000 2.499 256 F HA 0.573 5.100 4.527 -0.000 0.000 0.333 256 F C 0.750 176.480 175.800 -0.116 0.000 1.138 256 F CA -0.487 57.381 58.000 -0.220 0.000 0.945 256 F CB 1.578 40.396 39.000 -0.302 0.000 1.181 256 F HN 0.383 nan 8.300 nan 0.000 0.435 257 G N 4.459 112.956 108.800 -0.505 0.000 3.044 257 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.223 257 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.223 257 G C -0.289 174.463 174.900 -0.248 0.000 1.123 257 G CA -0.119 44.817 45.100 -0.273 0.000 0.765 257 G HN 0.466 nan 8.290 nan 0.000 0.546 258 W N 1.566 122.315 121.300 -0.918 0.000 2.137 258 W HA 0.480 5.140 4.660 -0.000 0.000 0.344 258 W C 0.321 176.743 176.519 -0.162 0.000 1.286 258 W CA -0.932 56.128 57.345 -0.475 0.000 1.240 258 W CB 0.157 29.360 29.460 -0.428 0.000 1.141 258 W HN -0.002 nan 8.180 nan 0.000 0.579 259 Q N 2.455 122.392 119.800 0.229 0.000 2.337 259 Q HA 0.368 4.708 4.340 -0.000 0.000 0.270 259 Q C -1.270 174.748 176.000 0.029 0.000 1.043 259 Q CA -1.409 54.476 55.803 0.136 0.000 0.794 259 Q CB 2.796 31.576 28.738 0.069 0.000 1.281 259 Q HN 0.380 nan 8.270 nan 0.000 0.446 260 L N 2.905 123.971 121.223 -0.261 0.000 2.260 260 L HA 0.268 4.608 4.340 -0.000 0.000 0.289 260 L C -0.708 176.078 176.870 -0.141 0.000 1.057 260 L CA 0.016 54.673 54.840 -0.306 0.000 0.811 260 L CB 1.006 42.617 42.059 -0.747 0.000 1.184 260 L HN 0.531 nan 8.230 nan 0.000 0.429 261 Q N 4.246 124.025 119.800 -0.036 0.000 2.381 261 Q HA 0.462 4.802 4.340 -0.000 0.000 0.263 261 Q C -1.538 174.481 176.000 0.031 0.000 1.030 261 Q CA -0.466 55.334 55.803 -0.005 0.000 0.772 261 Q CB 1.359 30.099 28.738 0.003 0.000 1.232 261 Q HN 0.537 nan 8.270 nan 0.000 0.476 262 V N 4.479 124.421 119.914 0.046 0.000 2.530 262 V HA 0.289 4.408 4.120 -0.000 0.000 0.282 262 V C -0.143 175.963 176.094 0.021 0.000 1.048 262 V CA -0.602 61.749 62.300 0.085 0.000 0.997 262 V CB 1.431 33.336 31.823 0.136 0.000 0.987 262 V HN 0.605 nan 8.190 nan 0.000 0.477 263 V N 7.775 127.686 119.914 -0.006 0.000 2.348 263 V HA 0.286 4.405 4.120 -0.000 0.000 0.270 263 V C -2.187 173.859 176.094 -0.080 0.000 1.037 263 V CA -1.849 60.427 62.300 -0.040 0.000 0.872 263 V CB 1.170 32.971 31.823 -0.037 0.000 1.002 263 V HN 0.771 nan 8.190 nan 0.000 0.464 264 P HA 0.282 nan 4.420 nan 0.000 0.276 264 P C 0.948 178.195 177.300 -0.087 0.000 1.235 264 P CA 0.718 63.768 63.100 -0.083 0.000 0.772 264 P CB 1.052 32.720 31.700 -0.052 0.000 0.871 265 G N 2.570 111.307 108.800 -0.106 0.000 2.159 265 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.256 265 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.256 265 G C -0.037 174.809 174.900 -0.090 0.000 0.977 265 G CA -0.362 44.683 45.100 -0.091 0.000 0.652 265 G HN 0.464 nan 8.290 nan 0.000 0.531 266 I N 0.735 121.246 120.570 -0.098 0.000 2.493 266 I HA 0.684 4.853 4.170 -0.000 0.000 0.298 266 I C 1.152 177.228 176.117 -0.068 0.000 0.998 266 I CA -0.070 61.181 61.300 -0.082 0.000 1.137 266 I CB 1.058 39.011 38.000 -0.079 0.000 1.310 266 I HN 0.121 nan 8.210 nan 0.000 0.445 267 G N 3.469 112.249 108.800 -0.033 0.000 3.310 267 G HA2 0.100 4.060 3.960 -0.000 0.000 0.176 267 G HA3 0.100 4.060 3.960 -0.000 0.000 0.176 267 G C -0.626 174.346 174.900 0.119 0.000 1.307 267 G CA -0.059 45.053 45.100 0.021 0.000 0.935 267 G HN 0.584 nan 8.290 nan 0.000 0.628 268 H N 0.743 119.854 119.070 0.068 0.000 2.820 268 H HA 0.450 5.005 4.556 -0.000 0.000 0.248 268 H C -1.227 174.199 175.328 0.163 0.000 1.714 268 H CA -0.359 55.791 56.048 0.170 0.000 1.334 268 H CB -0.071 29.773 29.762 0.137 0.000 1.693 268 H HN 0.216 nan 8.280 nan 0.000 0.548 269 D N 2.253 122.601 120.400 -0.086 0.000 2.330 269 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 269 D C 1.342 177.328 176.300 -0.524 0.000 1.306 269 D CA -0.158 53.702 54.000 -0.233 0.000 0.956 269 D CB 0.495 41.189 40.800 -0.177 0.000 1.261 269 D HN 0.661 nan 8.370 nan 0.000 0.544 270 G N 2.162 110.531 108.800 -0.719 0.000 2.442 270 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 270 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 270 G C 1.115 175.636 174.900 -0.632 0.000 1.141 270 G CA 1.057 45.656 45.100 -0.834 0.000 0.763 270 G HN 0.519 nan 8.290 nan 0.000 0.554 271 Q N 0.311 119.438 119.800 -1.121 0.000 2.046 271 Q HA 0.171 4.511 4.340 -0.000 0.000 0.200 271 Q C 1.942 177.518 176.000 -0.706 0.000 0.975 271 Q CA 0.814 55.767 55.803 -1.416 0.000 0.836 271 Q CB -0.295 27.477 28.738 -1.611 0.000 0.896 271 Q HN 0.451 nan 8.270 nan 0.000 0.428 275 Q N 1.278 120.670 119.800 -0.680 0.000 2.172 275 Q HA 0.047 4.386 4.340 -0.000 0.000 0.200 275 Q C 1.949 177.717 176.000 -0.387 0.000 0.964 275 Q CA 1.455 56.936 55.803 -0.538 0.000 0.855 275 Q CB -0.155 28.353 28.738 -0.383 0.000 0.918 275 Q HN 0.401 nan 8.270 nan 0.000 0.444 276 V N 0.538 120.255 119.914 -0.329 0.000 2.307 276 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 276 V C 2.433 178.359 176.094 -0.280 0.000 1.045 276 V CA 1.535 63.694 62.300 -0.235 0.000 1.024 276 V CB -0.566 31.156 31.823 -0.168 0.000 0.651 276 V HN 0.531 nan 8.190 nan 0.000 0.449 277 C N 0.364 119.433 119.300 -0.385 0.000 2.413 277 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 277 C C 3.081 177.761 174.990 -0.518 0.000 1.248 277 C CA 0.967 59.660 59.018 -0.543 0.000 1.742 277 C CB -1.218 26.156 27.740 -0.609 0.000 2.017 277 C HN 0.592 nan 8.230 nan 0.000 0.481 278 A N -0.787 121.795 122.820 -0.396 0.000 1.902 278 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 278 A C 2.423 180.036 177.584 0.047 0.000 1.181 278 A CA 2.244 54.274 52.037 -0.011 0.000 0.623 278 A CB -1.209 17.657 19.000 -0.223 0.000 0.818 278 A HN 0.633 nan 8.150 nan 0.000 0.443 279 S N -0.590 115.064 115.700 -0.077 0.000 2.368 279 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 279 S C 1.934 176.518 174.600 -0.028 0.000 1.030 279 S CA 1.448 59.637 58.200 -0.018 0.000 0.999 279 S CB -0.457 62.710 63.200 -0.055 0.000 0.844 279 S HN 0.484 nan 8.310 nan 0.000 0.459 280 L N -0.432 120.731 121.223 -0.101 0.000 2.056 280 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 280 L C 2.481 179.360 176.870 0.015 0.000 1.078 280 L CA 1.057 55.855 54.840 -0.070 0.000 0.749 280 L CB -0.425 41.546 42.059 -0.146 0.000 0.901 280 L HN 0.434 nan 8.230 nan 0.000 0.433 281 W N -0.747 120.399 121.300 -0.256 0.000 2.443 281 W HA -0.024 4.636 4.660 -0.000 0.000 0.296 281 W C 2.180 178.249 176.519 -0.751 0.000 1.202 281 W CA 0.678 57.682 57.345 -0.569 0.000 1.312 281 W CB -0.545 28.267 29.460 -1.079 0.000 1.120 281 W HN 0.073 nan 8.180 nan 0.000 0.536 282 F N -1.030 118.954 119.950 0.057 0.000 2.712 282 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 282 F C 1.530 177.215 175.800 -0.192 0.000 1.114 282 F CA 0.328 58.173 58.000 -0.258 0.000 1.305 282 F CB -0.569 37.940 39.000 -0.818 0.000 1.086 282 F HN -0.314 nan 8.300 nan 0.000 0.599 283 D N -0.393 120.060 120.400 0.089 0.000 2.360 283 D HA 0.173 4.813 4.640 -0.000 0.000 0.210 283 D C 1.892 178.245 176.300 0.089 0.000 1.047 283 D CA 0.960 55.038 54.000 0.131 0.000 0.854 283 D CB 0.111 40.995 40.800 0.140 0.000 0.936 283 D HN 0.234 nan 8.370 nan 0.000 0.514 284 G N 1.995 110.835 108.800 0.067 0.000 2.221 284 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 284 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 284 G C 0.351 175.279 174.900 0.046 0.000 1.041 284 G CA 0.840 45.978 45.100 0.063 0.000 0.807 284 G HN 0.539 nan 8.290 nan 0.000 0.502 288 D N -0.185 120.198 120.400 -0.027 0.000 2.398 288 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 288 D C 1.092 177.374 176.300 -0.031 0.000 1.227 288 D CA -0.096 53.889 54.000 -0.024 0.000 0.980 288 D CB 0.281 41.071 40.800 -0.017 0.000 1.106 288 D HN 0.373 nan 8.370 nan 0.000 0.493 289 A N 0.516 123.320 122.820 -0.028 0.000 1.940 289 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 289 A C 2.193 179.756 177.584 -0.035 0.000 1.176 289 A CA 2.616 54.635 52.037 -0.031 0.000 0.631 289 A CB -1.372 17.613 19.000 -0.026 0.000 0.814 289 A HN 0.732 nan 8.150 nan 0.000 0.446 290 A N -0.147 122.655 122.820 -0.031 0.000 1.902 290 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 290 A C 1.924 179.484 177.584 -0.041 0.000 1.181 290 A CA 1.619 53.636 52.037 -0.032 0.000 0.623 290 A CB -0.500 18.484 19.000 -0.027 0.000 0.818 290 A HN 0.666 nan 8.150 nan 0.000 0.443 291 E N -0.058 120.117 120.200 -0.043 0.000 2.072 291 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 291 E C 1.968 178.528 176.600 -0.067 0.000 0.982 291 E CA 0.987 57.356 56.400 -0.053 0.000 0.803 291 E CB -0.307 29.364 29.700 -0.049 0.000 0.755 291 E HN 0.606 nan 8.360 nan 0.000 0.453 292 L N 0.859 122.043 121.223 -0.063 0.000 2.046 292 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 292 L C 2.659 179.486 176.870 -0.072 0.000 1.077 292 L CA 1.046 55.843 54.840 -0.073 0.000 0.747 292 L CB -0.544 41.476 42.059 -0.065 0.000 0.896 292 L HN 0.149 nan 8.230 nan 0.000 0.432 293 A N -0.014 122.771 122.820 -0.059 0.000 1.933 293 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 293 A C 2.395 179.942 177.584 -0.061 0.000 1.175 293 A CA 1.784 53.788 52.037 -0.056 0.000 0.628 293 A CB -0.550 18.423 19.000 -0.045 0.000 0.814 293 A HN 0.324 nan 8.150 nan 0.000 0.444 294 R N -0.434 120.029 120.500 -0.063 0.000 2.073 294 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 294 R C 1.956 178.205 176.300 -0.085 0.000 1.134 294 R CA 1.627 57.686 56.100 -0.068 0.000 0.952 294 R CB -0.414 29.847 30.300 -0.066 0.000 0.850 294 R HN 0.523 nan 8.270 nan 0.000 0.433 295 L N 0.443 121.606 121.223 -0.100 0.000 2.141 295 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 295 L C 1.429 178.225 176.870 -0.124 0.000 1.094 295 L CA 0.541 55.304 54.840 -0.129 0.000 0.763 295 L CB -0.514 41.457 42.059 -0.147 0.000 0.908 295 L HN 0.256 nan 8.230 nan 0.000 0.437 296 A N 0.000 122.761 122.820 -0.099 0.000 2.254 296 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 296 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 296 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486