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 3phs_1_A DATA FIRST_RESID 30 DATA SEQUENCE SHQLTIVHLE ARDIDRPNPQ LEIAPKEGTP IEGVLYQLYQ LKSTEDGDLL DATA SEQUENCE AHWNSLTITE LKKQAQQVFE ATTNQQGKAT FNQLPDGIYY GLAVKAGEKN DATA SEQUENCE RNVSAFLVDL SEDKVIYPKI IWSTGELDLL KVGVDGDTKK PLAGVVFELY DATA SEQUENCE EKNGRTPIRV KNGVHSQDID AAKHLETDSS GHIRISGLIH GDYVLKEIET DATA SEQUENCE QSGYQIGQAE TAVTIEKSKT VTVTIENKKV PTPKVPSR 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.240 174.600 -0.599 0.000 1.055 30 S CA 0.000 57.957 58.200 -0.405 0.000 1.107 30 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 31 H N 1.451 120.494 119.070 -0.046 0.000 2.946 31 H HA 0.568 5.123 4.556 -0.002 0.000 0.365 31 H C -1.009 174.264 175.328 -0.093 0.000 1.197 31 H CA -0.580 55.431 56.048 -0.062 0.000 1.131 31 H CB 1.296 31.020 29.762 -0.064 0.000 1.849 31 H HN 0.630 nan 8.280 nan 0.000 0.555 32 Q N 1.389 121.225 119.800 0.060 0.000 2.241 32 Q HA 0.364 4.703 4.340 -0.002 0.000 0.254 32 Q C -0.617 175.361 176.000 -0.037 0.000 0.917 32 Q CA -0.870 54.929 55.803 -0.006 0.000 0.919 32 Q CB 2.469 31.202 28.738 -0.007 0.000 1.237 32 Q HN 0.345 nan 8.270 nan 0.000 0.434 33 L N 1.213 122.409 121.223 -0.045 0.000 2.385 33 L HA 0.554 4.892 4.340 -0.002 0.000 0.273 33 L C -1.062 175.819 176.870 0.018 0.000 0.990 33 L CA 0.033 54.828 54.840 -0.074 0.000 0.821 33 L CB 2.441 44.378 42.059 -0.203 0.000 1.279 33 L HN 0.468 nan 8.230 nan 0.000 0.412 34 T N 6.135 120.650 114.554 -0.065 0.000 2.840 34 T HA 0.596 4.945 4.350 -0.002 0.000 0.287 34 T C -0.653 173.932 174.700 -0.191 0.000 0.991 34 T CA -0.276 61.776 62.100 -0.081 0.000 0.964 34 T CB 1.023 69.815 68.868 -0.126 0.000 0.954 34 T HN 0.300 nan 8.240 nan 0.000 0.438 35 I N 3.897 124.368 120.570 -0.166 0.000 2.321 35 I HA 0.380 4.549 4.170 -0.002 0.000 0.291 35 I C -0.058 175.845 176.117 -0.357 0.000 0.998 35 I CA -1.266 59.815 61.300 -0.364 0.000 1.227 35 I CB 1.172 38.877 38.000 -0.490 0.000 1.368 35 I HN 0.326 nan 8.210 nan 0.000 0.466 36 V N 6.511 126.147 119.914 -0.463 0.000 2.334 36 V HA 0.247 4.366 4.120 -0.002 0.000 0.281 36 V C -0.150 175.875 176.094 -0.114 0.000 1.016 36 V CA -0.724 61.383 62.300 -0.321 0.000 0.832 36 V CB 0.961 32.446 31.823 -0.563 0.000 0.999 36 V HN 0.673 nan 8.190 nan 0.000 0.439 37 H N 5.870 124.914 119.070 -0.042 0.000 2.741 37 H HA 0.651 5.206 4.556 -0.002 0.000 0.282 37 H C -0.885 174.491 175.328 0.080 0.000 1.122 37 H CA -0.344 55.755 56.048 0.086 0.000 1.293 37 H CB 0.505 30.395 29.762 0.212 0.000 1.415 37 H HN 0.587 nan 8.280 nan 0.000 0.472 38 L N 4.452 125.698 121.223 0.038 0.000 2.362 38 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 38 L C -0.204 176.649 176.870 -0.028 0.000 0.998 38 L CA -0.812 54.059 54.840 0.051 0.000 0.820 38 L CB 2.264 44.375 42.059 0.086 0.000 1.270 38 L HN 0.622 nan 8.230 nan 0.000 0.415 39 E N 2.634 122.768 120.200 -0.111 0.000 2.089 39 E HA 0.530 4.879 4.350 -0.002 0.000 0.284 39 E C -0.567 175.912 176.600 -0.202 0.000 1.023 39 E CA -0.311 55.879 56.400 -0.351 0.000 0.819 39 E CB 1.561 30.719 29.700 -0.903 0.000 1.076 39 E HN 0.636 nan 8.360 nan 0.000 0.396 40 A N 3.996 126.925 122.820 0.182 0.000 2.384 40 A HA 0.606 4.925 4.320 -0.002 0.000 0.312 40 A C -0.293 177.587 177.584 0.493 0.000 1.113 40 A CA -0.824 51.355 52.037 0.236 0.000 0.779 40 A CB 1.043 20.125 19.000 0.135 0.000 1.307 40 A HN 0.577 nan 8.150 nan 0.000 0.436 41 R N 0.365 121.064 120.500 0.332 0.000 2.531 41 R HA 0.227 4.565 4.340 -0.002 0.000 0.273 41 R C -0.288 176.095 176.300 0.138 0.000 1.070 41 R CA -0.609 55.654 56.100 0.272 0.000 1.112 41 R CB 0.455 30.866 30.300 0.186 0.000 1.049 41 R HN 0.707 nan 8.270 nan 0.000 0.508 42 D N 1.487 121.924 120.400 0.062 0.000 2.158 42 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 42 D C 1.682 177.997 176.300 0.025 0.000 0.995 42 D CA 1.552 55.566 54.000 0.024 0.000 0.846 42 D CB -0.131 40.655 40.800 -0.023 0.000 0.941 42 D HN 0.618 nan 8.370 nan 0.000 0.456 43 I N -1.833 118.755 120.570 0.029 0.000 2.676 43 I HA -0.068 4.101 4.170 -0.002 0.000 0.259 43 I C 1.095 177.223 176.117 0.019 0.000 1.194 43 I CA 1.146 62.458 61.300 0.019 0.000 1.473 43 I CB -0.100 37.910 38.000 0.017 0.000 1.096 43 I HN -0.291 nan 8.210 nan 0.000 0.443 44 D N 1.518 121.939 120.400 0.035 0.000 2.347 44 D HA -0.032 4.607 4.640 -0.002 0.000 0.215 44 D C 1.067 177.366 176.300 -0.001 0.000 0.976 44 D CA 0.834 54.846 54.000 0.020 0.000 0.884 44 D CB 0.023 40.847 40.800 0.040 0.000 0.915 44 D HN 0.420 nan 8.370 nan 0.000 0.526 45 R N 0.845 121.350 120.500 0.009 0.000 2.638 45 R HA 0.173 4.512 4.340 -0.002 0.000 0.261 45 R C -2.694 173.604 176.300 -0.003 0.000 1.515 45 R CA -1.181 54.915 56.100 -0.006 0.000 1.623 45 R CB 1.338 31.643 30.300 0.007 0.000 1.347 45 R HN -0.054 nan 8.270 nan 0.000 0.705 46 P HA -0.040 nan 4.420 nan 0.000 0.271 46 P C -0.664 176.630 177.300 -0.010 0.000 1.218 46 P CA 0.239 63.335 63.100 -0.007 0.000 0.780 46 P CB 0.500 32.194 31.700 -0.010 0.000 0.901 47 N N 0.702 119.399 118.700 -0.004 0.000 2.688 47 N HA -0.116 4.623 4.740 -0.002 0.000 0.258 47 N C -1.793 173.714 175.510 -0.004 0.000 1.016 47 N CA -0.453 52.595 53.050 -0.002 0.000 0.747 47 N CB -0.337 38.147 38.487 -0.006 0.000 0.895 47 N HN 0.299 nan 8.380 nan 0.000 0.543 48 P HA 0.010 nan 4.420 nan 0.000 0.264 48 P C -0.818 176.484 177.300 0.003 0.000 1.193 48 P CA 0.814 63.914 63.100 -0.000 0.000 0.763 48 P CB 0.846 32.557 31.700 0.018 0.000 0.810 49 Q N 2.095 121.890 119.800 -0.009 0.000 2.347 49 Q HA 0.283 4.622 4.340 -0.002 0.000 0.271 49 Q C 1.273 177.272 176.000 -0.002 0.000 1.064 49 Q CA -0.935 54.866 55.803 -0.003 0.000 0.800 49 Q CB 2.264 30.997 28.738 -0.009 0.000 1.304 49 Q HN 0.345 nan 8.270 nan 0.000 0.438 50 L N 0.741 121.961 121.223 -0.004 0.000 2.081 50 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 50 L C 1.390 178.273 176.870 0.021 0.000 1.080 50 L CA 1.720 56.541 54.840 -0.031 0.000 0.754 50 L CB 0.113 42.119 42.059 -0.087 0.000 0.893 50 L HN 0.654 nan 8.230 nan 0.000 0.433 51 E N -0.818 119.397 120.200 0.024 0.000 2.479 51 E HA 0.104 4.453 4.350 -0.002 0.000 0.193 51 E C 0.058 176.711 176.600 0.089 0.000 1.049 51 E CA -0.187 56.255 56.400 0.071 0.000 0.870 51 E CB 0.567 30.274 29.700 0.012 0.000 0.944 51 E HN 0.254 nan 8.360 nan 0.000 0.492 52 I N 2.068 122.635 120.570 -0.004 0.000 2.304 52 I HA 0.190 4.359 4.170 -0.002 0.000 0.291 52 I C 0.509 176.391 176.117 -0.391 0.000 1.018 52 I CA -0.580 60.645 61.300 -0.125 0.000 1.260 52 I CB 0.577 38.520 38.000 -0.095 0.000 1.390 52 I HN -0.080 nan 8.210 nan 0.000 0.475 53 A N 10.280 132.704 122.820 -0.661 0.000 2.540 53 A HA 0.353 4.672 4.320 -0.002 0.000 0.239 53 A C -1.970 175.278 177.584 -0.560 0.000 1.061 53 A CA -0.638 50.698 52.037 -1.169 0.000 0.758 53 A CB -0.676 17.869 19.000 -0.759 0.000 0.991 53 A HN 0.510 nan 8.150 nan 0.000 0.502 54 P HA 0.140 nan 4.420 nan 0.000 0.272 54 P C 0.144 177.350 177.300 -0.156 0.000 1.240 54 P CA -0.202 62.773 63.100 -0.209 0.000 0.791 54 P CB 0.631 32.263 31.700 -0.113 0.000 0.978 55 K N -0.240 120.107 120.400 -0.088 0.000 2.148 55 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 55 K C 0.748 177.324 176.600 -0.040 0.000 1.050 55 K CA 1.207 57.458 56.287 -0.060 0.000 0.942 55 K CB 0.132 32.610 32.500 -0.037 0.000 0.724 55 K HN 0.504 nan 8.250 nan 0.000 0.446 56 E N -1.115 119.069 120.200 -0.027 0.000 2.433 56 E HA 0.542 4.891 4.350 -0.002 0.000 0.278 56 E C -0.740 175.857 176.600 -0.005 0.000 0.976 56 E CA -0.705 55.689 56.400 -0.011 0.000 0.793 56 E CB 2.334 32.036 29.700 0.004 0.000 1.311 56 E HN 0.149 nan 8.360 nan 0.000 0.460 57 G N 0.127 108.925 108.800 -0.004 0.000 2.443 57 G HA2 0.321 4.280 3.960 -0.002 0.000 0.303 57 G HA3 0.321 4.280 3.960 -0.002 0.000 0.303 57 G C -1.290 173.597 174.900 -0.023 0.000 1.613 57 G CA -0.689 44.407 45.100 -0.008 0.000 0.879 57 G HN 0.243 nan 8.290 nan 0.000 0.632 58 T N 4.168 118.681 114.554 -0.069 0.000 2.744 58 T HA 0.626 4.975 4.350 -0.002 0.000 0.291 58 T C -2.253 172.429 174.700 -0.030 0.000 0.957 58 T CA -0.987 61.070 62.100 -0.072 0.000 1.002 58 T CB 1.950 70.731 68.868 -0.145 0.000 0.919 58 T HN 0.455 nan 8.240 nan 0.000 0.468 59 P HA 0.290 nan 4.420 nan 0.000 0.275 59 P C -0.871 176.448 177.300 0.032 0.000 1.227 59 P CA -0.483 62.642 63.100 0.041 0.000 0.781 59 P CB 0.705 32.421 31.700 0.026 0.000 0.906 60 I N 1.841 122.458 120.570 0.078 0.000 2.406 60 I HA 0.327 4.496 4.170 -0.002 0.000 0.290 60 I C 0.690 176.788 176.117 -0.031 0.000 0.999 60 I CA -0.829 60.478 61.300 0.011 0.000 1.124 60 I CB 1.260 39.258 38.000 -0.002 0.000 1.289 60 I HN 0.381 nan 8.210 nan 0.000 0.441 61 E N 3.840 124.016 120.200 -0.040 0.000 2.283 61 E HA 0.453 4.802 4.350 -0.002 0.000 0.271 61 E C 0.848 177.412 176.600 -0.060 0.000 1.031 61 E CA 0.341 56.718 56.400 -0.039 0.000 0.868 61 E CB 1.624 31.307 29.700 -0.028 0.000 1.094 61 E HN 0.848 nan 8.360 nan 0.000 0.401 62 G N 2.285 111.057 108.800 -0.047 0.000 2.157 62 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.248 62 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.248 62 G C 0.039 174.900 174.900 -0.065 0.000 0.979 62 G CA 0.230 45.301 45.100 -0.047 0.000 0.650 62 G HN 0.407 nan 8.290 nan 0.000 0.529 63 V N 1.596 121.455 119.914 -0.092 0.000 2.488 63 V HA 0.533 4.652 4.120 -0.002 0.000 0.277 63 V C 0.689 176.758 176.094 -0.043 0.000 1.046 63 V CA -0.571 61.645 62.300 -0.140 0.000 0.986 63 V CB 1.514 33.137 31.823 -0.334 0.000 0.989 63 V HN 0.420 nan 8.190 nan 0.000 0.475 64 L N 7.340 128.509 121.223 -0.091 0.000 2.278 64 L HA 0.423 4.762 4.340 -0.002 0.000 0.287 64 L C -0.802 176.010 176.870 -0.097 0.000 1.072 64 L CA 0.148 54.975 54.840 -0.022 0.000 0.819 64 L CB -0.024 42.029 42.059 -0.010 0.000 1.176 64 L HN 0.514 nan 8.230 nan 0.000 0.435 65 Y N 3.730 124.130 120.300 0.167 0.000 2.342 65 Y HA 0.548 5.097 4.550 -0.002 0.000 0.334 65 Y C 0.135 176.215 175.900 0.301 0.000 1.067 65 Y CA -0.294 57.961 58.100 0.259 0.000 1.128 65 Y CB 1.482 40.174 38.460 0.388 0.000 1.200 65 Y HN 0.534 nan 8.280 nan 0.000 0.464 66 Q N 3.413 123.412 119.800 0.332 0.000 2.365 66 Q HA 0.557 4.896 4.340 -0.002 0.000 0.269 66 Q C -1.559 174.507 176.000 0.110 0.000 1.061 66 Q CA -1.021 54.920 55.803 0.229 0.000 0.816 66 Q CB 2.609 31.465 28.738 0.196 0.000 1.325 66 Q HN 0.409 nan 8.270 nan 0.000 0.446 67 L N 2.930 124.139 121.223 -0.022 0.000 2.349 67 L HA 0.449 4.788 4.340 -0.002 0.000 0.278 67 L C -1.318 175.566 176.870 0.023 0.000 0.996 67 L CA -0.551 54.256 54.840 -0.054 0.000 0.825 67 L CB 0.952 42.784 42.059 -0.378 0.000 1.243 67 L HN 0.706 nan 8.230 nan 0.000 0.412 68 Y N 2.056 122.480 120.300 0.208 0.000 2.342 68 Y HA 0.280 4.829 4.550 -0.001 0.000 0.338 68 Y C 0.734 176.640 175.900 0.011 0.000 0.965 68 Y CA -0.349 57.862 58.100 0.185 0.000 1.159 68 Y CB 1.362 39.953 38.460 0.218 0.000 1.157 68 Y HN 0.496 nan 8.280 nan 0.000 0.486 69 Q N 3.493 123.368 119.800 0.125 0.000 2.281 69 Q HA 0.214 4.553 4.340 -0.002 0.000 0.267 69 Q C -1.023 174.867 176.000 -0.184 0.000 1.053 69 Q CA -0.643 54.974 55.803 -0.311 0.000 0.905 69 Q CB 0.495 29.179 28.738 -0.089 0.000 1.195 69 Q HN 0.608 nan 8.270 nan 0.000 0.398 70 L N 4.588 125.616 121.223 -0.325 0.000 2.456 70 L HA -0.019 4.320 4.340 -0.002 0.000 0.272 70 L C 1.130 178.000 176.870 -0.000 0.000 1.189 70 L CA 0.983 55.750 54.840 -0.122 0.000 0.846 70 L CB 0.571 42.518 42.059 -0.187 0.000 1.111 70 L HN 0.678 nan 8.230 nan 0.000 0.475 71 K N 0.274 120.752 120.400 0.130 0.000 2.323 71 K HA 0.143 4.462 4.320 -0.002 0.000 0.197 71 K C 0.293 176.938 176.600 0.075 0.000 1.043 71 K CA 0.300 56.642 56.287 0.091 0.000 0.997 71 K CB 0.455 33.022 32.500 0.111 0.000 0.807 71 K HN 0.543 nan 8.250 nan 0.000 0.497 72 S N 0.067 115.833 115.700 0.110 0.000 2.540 72 S HA 0.203 4.672 4.470 -0.002 0.000 0.275 72 S C -0.245 174.411 174.600 0.093 0.000 1.123 72 S CA -0.763 57.485 58.200 0.080 0.000 0.907 72 S CB 1.733 64.972 63.200 0.066 0.000 1.081 72 S HN 0.187 nan 8.310 nan 0.000 0.476 73 T N 0.686 115.271 114.554 0.051 0.000 3.331 73 T HA 0.370 4.719 4.350 -0.002 0.000 0.282 73 T C 0.580 175.298 174.700 0.029 0.000 1.010 73 T CA -0.446 61.684 62.100 0.050 0.000 0.928 73 T CB 0.249 69.134 68.868 0.028 0.000 1.154 73 T HN 0.493 nan 8.240 nan 0.000 0.516 74 E N 1.659 121.865 120.200 0.010 0.000 2.150 74 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 74 E C 0.550 177.135 176.600 -0.024 0.000 0.985 74 E CA 0.617 57.010 56.400 -0.013 0.000 0.814 74 E CB -0.118 29.563 29.700 -0.030 0.000 0.752 74 E HN 0.584 nan 8.360 nan 0.000 0.466 75 D N 0.305 120.681 120.400 -0.040 0.000 2.358 75 D HA 0.037 4.676 4.640 -0.002 0.000 0.258 75 D C 1.120 177.425 176.300 0.008 0.000 1.223 75 D CA 0.087 54.056 54.000 -0.052 0.000 0.886 75 D CB 1.132 41.851 40.800 -0.135 0.000 1.120 75 D HN 0.067 nan 8.370 nan 0.000 0.482 76 G N 3.240 112.044 108.800 0.006 0.000 2.559 76 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.216 76 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.216 76 G C 0.532 175.456 174.900 0.040 0.000 1.126 76 G CA 0.205 45.319 45.100 0.022 0.000 0.778 76 G HN 0.489 nan 8.290 nan 0.000 0.543 77 D N 0.233 120.662 120.400 0.048 0.000 2.863 77 D HA 0.203 4.842 4.640 -0.002 0.000 0.323 77 D C 1.141 177.517 176.300 0.127 0.000 1.286 77 D CA -0.498 53.546 54.000 0.075 0.000 0.921 77 D CB 1.364 42.201 40.800 0.061 0.000 1.024 77 D HN -0.004 nan 8.370 nan 0.000 0.505 78 L N 0.871 122.180 121.223 0.144 0.000 2.056 78 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 78 L C 1.932 178.990 176.870 0.313 0.000 1.078 78 L CA 1.380 56.364 54.840 0.239 0.000 0.749 78 L CB -0.324 41.841 42.059 0.176 0.000 0.901 78 L HN 0.223 nan 8.230 nan 0.000 0.433 79 L N -0.400 120.954 121.223 0.219 0.000 2.046 79 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 79 L C 2.476 179.468 176.870 0.202 0.000 1.077 79 L CA 2.072 57.054 54.840 0.236 0.000 0.747 79 L CB -1.058 41.122 42.059 0.201 0.000 0.896 79 L HN 0.239 nan 8.230 nan 0.000 0.432 80 A N -1.343 121.568 122.820 0.152 0.000 1.933 80 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 80 A C 2.270 179.890 177.584 0.060 0.000 1.175 80 A CA 1.793 53.889 52.037 0.098 0.000 0.628 80 A CB -1.080 17.968 19.000 0.079 0.000 0.814 80 A HN 0.745 nan 8.150 nan 0.000 0.444 81 H N -2.016 117.056 119.070 0.004 0.000 2.319 81 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 81 H C 1.742 176.905 175.328 -0.275 0.000 1.092 81 H CA 2.344 58.323 56.048 -0.115 0.000 1.302 81 H CB -0.405 29.296 29.762 -0.102 0.000 1.373 81 H HN 0.622 nan 8.280 nan 0.000 0.497 82 W N 0.755 121.809 121.300 -0.410 0.000 2.388 82 W HA -0.056 4.603 4.660 -0.001 0.000 0.294 82 W C 2.163 178.266 176.519 -0.694 0.000 1.212 82 W CA 0.937 57.809 57.345 -0.787 0.000 1.271 82 W CB -0.232 28.547 29.460 -1.136 0.000 1.126 82 W HN 0.238 nan 8.180 nan 0.000 0.535 83 N N -0.257 118.361 118.700 -0.136 0.000 2.381 83 N HA -0.135 4.604 4.740 -0.002 0.000 0.182 83 N C 1.796 177.258 175.510 -0.079 0.000 1.025 83 N CA 1.671 54.732 53.050 0.018 0.000 0.888 83 N CB -0.684 37.869 38.487 0.110 0.000 0.965 83 N HN 0.177 nan 8.380 nan 0.000 0.438 84 S N -0.319 115.268 115.700 -0.189 0.000 2.496 84 S HA 0.089 4.558 4.470 -0.002 0.000 0.224 84 S C 0.819 175.271 174.600 -0.247 0.000 0.996 84 S CA -0.149 57.937 58.200 -0.190 0.000 0.927 84 S CB -0.170 62.917 63.200 -0.188 0.000 0.774 84 S HN 0.108 nan 8.310 nan 0.000 0.524 85 L N 3.226 124.231 121.223 -0.363 0.000 2.397 85 L HA 0.321 4.660 4.340 -0.002 0.000 0.271 85 L C 1.100 177.839 176.870 -0.219 0.000 1.148 85 L CA -0.572 54.048 54.840 -0.368 0.000 0.825 85 L CB 0.736 42.449 42.059 -0.575 0.000 1.117 85 L HN 0.270 nan 8.230 nan 0.000 0.456 86 T N -0.844 113.606 114.554 -0.173 0.000 2.766 86 T HA 0.096 4.445 4.350 -0.002 0.000 0.295 86 T C 1.231 175.867 174.700 -0.107 0.000 1.024 86 T CA -0.405 61.631 62.100 -0.107 0.000 1.018 86 T CB 1.062 69.883 68.868 -0.079 0.000 1.002 86 T HN 0.588 nan 8.240 nan 0.000 0.532 87 I N 1.265 121.804 120.570 -0.052 0.000 2.208 87 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 87 I C 2.659 178.759 176.117 -0.029 0.000 1.097 87 I CA 2.257 63.540 61.300 -0.028 0.000 1.363 87 I CB -0.419 37.599 38.000 0.031 0.000 1.051 87 I HN 1.033 nan 8.210 nan 0.000 0.413 88 T N -2.705 111.836 114.554 -0.021 0.000 2.951 88 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 88 T C 1.610 176.286 174.700 -0.040 0.000 1.073 88 T CA 1.153 63.251 62.100 -0.004 0.000 1.134 88 T CB -0.474 68.394 68.868 0.001 0.000 0.884 88 T HN 0.482 nan 8.240 nan 0.000 0.479 89 E N 1.146 121.285 120.200 -0.101 0.000 2.150 89 E HA 0.013 4.362 4.350 -0.002 0.000 0.193 89 E C 2.147 178.617 176.600 -0.217 0.000 0.985 89 E CA 0.803 57.107 56.400 -0.160 0.000 0.814 89 E CB -0.401 29.169 29.700 -0.218 0.000 0.752 89 E HN 0.499 nan 8.360 nan 0.000 0.466 90 L N 0.970 122.039 121.223 -0.256 0.000 2.012 90 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 90 L C 2.572 179.428 176.870 -0.024 0.000 1.073 90 L CA 1.293 55.931 54.840 -0.336 0.000 0.748 90 L CB -0.457 41.112 42.059 -0.817 0.000 0.891 90 L HN 0.045 nan 8.230 nan 0.000 0.431 91 K N 0.929 121.396 120.400 0.111 0.000 2.032 91 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 91 K C 2.109 178.809 176.600 0.167 0.000 1.048 91 K CA 1.659 58.119 56.287 0.288 0.000 0.927 91 K CB -0.227 32.410 32.500 0.227 0.000 0.712 91 K HN 0.053 nan 8.250 nan 0.000 0.441 92 K N 0.127 120.565 120.400 0.063 0.000 2.063 92 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 92 K C 1.926 178.549 176.600 0.037 0.000 1.048 92 K CA 1.847 58.151 56.287 0.027 0.000 0.928 92 K CB -0.006 32.479 32.500 -0.026 0.000 0.713 92 K HN 0.341 nan 8.250 nan 0.000 0.442 93 Q N -0.467 119.340 119.800 0.012 0.000 2.424 93 Q HA 0.129 4.467 4.340 -0.002 0.000 0.204 93 Q C 0.184 176.356 176.000 0.287 0.000 0.933 93 Q CA 0.019 55.848 55.803 0.044 0.000 0.929 93 Q CB 0.674 29.270 28.738 -0.238 0.000 1.037 93 Q HN 0.240 nan 8.270 nan 0.000 0.511 94 A N 0.572 123.619 122.820 0.377 0.000 2.286 94 A HA 0.141 4.460 4.320 -0.002 0.000 0.286 94 A C 0.680 178.398 177.584 0.224 0.000 1.097 94 A CA -0.302 51.980 52.037 0.410 0.000 0.821 94 A CB 0.933 20.265 19.000 0.553 0.000 1.076 94 A HN 0.125 nan 8.150 nan 0.000 0.490 95 Q N -0.294 119.603 119.800 0.161 0.000 2.200 95 Q HA 0.114 4.453 4.340 -0.002 0.000 0.197 95 Q C 0.363 176.412 176.000 0.081 0.000 0.953 95 Q CA 1.309 57.172 55.803 0.100 0.000 0.851 95 Q CB 0.159 28.938 28.738 0.069 0.000 0.938 95 Q HN 0.784 nan 8.270 nan 0.000 0.488 96 Q N -0.524 119.332 119.800 0.094 0.000 2.421 96 Q HA 0.591 4.930 4.340 -0.002 0.000 0.280 96 Q C -1.777 174.214 176.000 -0.015 0.000 1.085 96 Q CA -0.924 54.874 55.803 -0.007 0.000 0.807 96 Q CB 3.035 31.785 28.738 0.020 0.000 1.405 96 Q HN 0.028 nan 8.270 nan 0.000 0.419 97 V N 1.860 121.618 119.914 -0.259 0.000 2.656 97 V HA 0.605 4.724 4.120 -0.002 0.000 0.307 97 V C -1.237 174.603 176.094 -0.423 0.000 1.051 97 V CA -0.629 61.508 62.300 -0.271 0.000 0.893 97 V CB 1.358 33.005 31.823 -0.292 0.000 0.999 97 V HN 0.569 nan 8.190 nan 0.000 0.426 98 F N 2.076 121.997 119.950 -0.047 0.000 2.563 98 F HA 0.720 5.246 4.527 -0.002 0.000 0.316 98 F C 0.086 176.016 175.800 0.216 0.000 1.076 98 F CA -0.731 57.341 58.000 0.121 0.000 0.921 98 F CB 2.131 41.283 39.000 0.254 0.000 1.209 98 F HN 0.649 nan 8.300 nan 0.000 0.462 99 E N 1.354 121.774 120.200 0.366 0.000 2.288 99 E HA 0.924 5.273 4.350 -0.002 0.000 0.268 99 E C -1.712 174.909 176.600 0.036 0.000 0.885 99 E CA -1.241 55.329 56.400 0.284 0.000 0.767 99 E CB 2.451 32.227 29.700 0.126 0.000 1.220 99 E HN 0.769 nan 8.360 nan 0.000 0.427 100 A N 1.658 124.450 122.820 -0.046 0.000 2.574 100 A HA 0.623 4.942 4.320 -0.002 0.000 0.297 100 A C -0.948 176.615 177.584 -0.035 0.000 1.062 100 A CA -0.848 51.016 52.037 -0.288 0.000 0.686 100 A CB 2.033 20.458 19.000 -0.958 0.000 1.285 100 A HN 0.532 nan 8.150 nan 0.000 0.403 101 T N 2.358 116.882 114.554 -0.049 0.000 2.795 101 T HA 0.550 4.899 4.350 -0.002 0.000 0.282 101 T C 0.596 175.302 174.700 0.009 0.000 0.980 101 T CA 0.290 62.398 62.100 0.014 0.000 1.012 101 T CB 0.924 69.785 68.868 -0.011 0.000 0.936 101 T HN 1.062 nan 8.240 nan 0.000 0.457 102 T N 2.316 116.911 114.554 0.068 0.000 2.934 102 T HA 0.102 4.451 4.350 -0.002 0.000 0.306 102 T C 0.630 175.327 174.700 -0.005 0.000 1.042 102 T CA -0.632 61.492 62.100 0.041 0.000 1.145 102 T CB -0.012 68.901 68.868 0.076 0.000 0.982 102 T HN 0.753 nan 8.240 nan 0.000 0.544 103 N N 2.583 121.272 118.700 -0.018 0.000 2.620 103 N HA 0.118 4.857 4.740 -0.002 0.000 0.307 103 N C 0.941 176.440 175.510 -0.018 0.000 1.316 103 N CA -1.073 51.962 53.050 -0.025 0.000 0.931 103 N CB 0.806 39.271 38.487 -0.036 0.000 1.116 103 N HN 0.656 nan 8.380 nan 0.000 0.573 104 Q N -0.843 118.946 119.800 -0.019 0.000 2.364 104 Q HA -0.130 4.209 4.340 -0.002 0.000 0.209 104 Q C 0.596 176.590 176.000 -0.010 0.000 0.977 104 Q CA 1.363 57.157 55.803 -0.015 0.000 0.885 104 Q CB -0.074 28.654 28.738 -0.016 0.000 0.941 104 Q HN 0.549 nan 8.270 nan 0.000 0.464 105 Q N -1.019 118.775 119.800 -0.009 0.000 2.246 105 Q HA 0.178 4.517 4.340 -0.002 0.000 0.202 105 Q C 0.684 176.689 176.000 0.008 0.000 0.883 105 Q CA 0.532 56.333 55.803 -0.002 0.000 0.952 105 Q CB 0.772 29.505 28.738 -0.008 0.000 1.078 105 Q HN 0.454 nan 8.270 nan 0.000 0.493 106 G N 0.552 109.360 108.800 0.014 0.000 2.155 106 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.257 106 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.257 106 G C -0.144 174.774 174.900 0.030 0.000 0.983 106 G CA 0.092 45.219 45.100 0.046 0.000 0.676 106 G HN 0.266 nan 8.290 nan 0.000 0.528 107 K N 0.491 120.883 120.400 -0.013 0.000 2.234 107 K HA 0.647 4.966 4.320 -0.002 0.000 0.277 107 K C 0.200 176.768 176.600 -0.053 0.000 1.038 107 K CA 0.135 56.389 56.287 -0.054 0.000 0.888 107 K CB 1.755 34.214 32.500 -0.068 0.000 1.091 107 K HN 0.421 nan 8.250 nan 0.000 0.467 108 A N 2.631 125.415 122.820 -0.059 0.000 2.253 108 A HA 0.284 4.603 4.320 -0.002 0.000 0.316 108 A C 0.022 177.504 177.584 -0.170 0.000 1.327 108 A CA -0.635 51.352 52.037 -0.083 0.000 0.917 108 A CB 0.134 19.186 19.000 0.086 0.000 1.162 108 A HN 0.696 nan 8.150 nan 0.000 0.535 109 T N -0.345 114.022 114.554 -0.310 0.000 2.837 109 T HA 0.706 5.055 4.350 -0.002 0.000 0.285 109 T C -0.712 173.686 174.700 -0.503 0.000 0.984 109 T CA -0.316 61.634 62.100 -0.249 0.000 1.049 109 T CB 0.384 69.158 68.868 -0.156 0.000 0.947 109 T HN 0.255 nan 8.240 nan 0.000 0.472 110 F N 2.107 121.990 119.950 -0.113 0.000 2.445 110 F HA 0.433 4.959 4.527 -0.002 0.000 0.348 110 F C 0.248 175.952 175.800 -0.161 0.000 1.125 110 F CA -0.984 56.927 58.000 -0.148 0.000 0.983 110 F CB 1.386 40.236 39.000 -0.250 0.000 1.198 110 F HN 0.587 nan 8.300 nan 0.000 0.436 111 N N 2.768 121.466 118.700 -0.004 0.000 2.430 111 N HA 0.316 5.055 4.740 -0.002 0.000 0.292 111 N C -0.817 174.680 175.510 -0.022 0.000 1.051 111 N CA -0.742 52.297 53.050 -0.019 0.000 0.917 111 N CB 0.918 39.394 38.487 -0.019 0.000 1.164 111 N HN 0.511 nan 8.380 nan 0.000 0.484 112 Q N 0.167 119.944 119.800 -0.039 0.000 2.451 112 Q HA -0.215 4.124 4.340 -0.002 0.000 0.305 112 Q C -0.963 174.994 176.000 -0.072 0.000 1.345 112 Q CA 0.248 56.023 55.803 -0.046 0.000 0.854 112 Q CB -1.267 27.467 28.738 -0.007 0.000 1.162 112 Q HN 0.455 nan 8.270 nan 0.000 0.440 113 L N 1.046 122.160 121.223 -0.182 0.000 2.416 113 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 113 L C -1.717 175.099 176.870 -0.090 0.000 1.161 113 L CA -1.042 53.611 54.840 -0.312 0.000 0.845 113 L CB -0.000 41.668 42.059 -0.651 0.000 1.119 113 L HN -0.024 nan 8.230 nan 0.000 0.464 114 P HA -0.030 nan 4.420 nan 0.000 0.269 114 P C -0.541 176.873 177.300 0.190 0.000 1.209 114 P CA -0.335 62.826 63.100 0.102 0.000 0.776 114 P CB 0.376 32.179 31.700 0.171 0.000 0.876 115 D N 1.679 122.152 120.400 0.123 0.000 2.533 115 D HA 0.204 4.843 4.640 -0.002 0.000 0.236 115 D C 0.364 176.780 176.300 0.193 0.000 1.137 115 D CA 1.388 55.536 54.000 0.246 0.000 0.867 115 D CB 0.236 41.156 40.800 0.200 0.000 1.170 115 D HN 0.520 nan 8.370 nan 0.000 0.474 116 G N 2.391 111.317 108.800 0.210 0.000 2.315 116 G HA2 0.271 4.230 3.960 -0.002 0.000 0.294 116 G HA3 0.271 4.230 3.960 -0.002 0.000 0.294 116 G C -1.532 173.365 174.900 -0.005 0.000 1.300 116 G CA -0.714 44.397 45.100 0.019 0.000 0.843 116 G HN 0.381 nan 8.290 nan 0.000 0.527 117 I N 0.513 120.959 120.570 -0.208 0.000 2.377 117 I HA 0.551 4.720 4.170 -0.002 0.000 0.293 117 I C -1.018 174.870 176.117 -0.382 0.000 0.987 117 I CA -1.269 59.944 61.300 -0.145 0.000 1.185 117 I CB 0.820 38.752 38.000 -0.114 0.000 1.341 117 I HN 0.430 nan 8.210 nan 0.000 0.455 118 Y N 5.253 125.489 120.300 -0.107 0.000 2.425 118 Y HA 0.376 4.925 4.550 -0.002 0.000 0.344 118 Y C -0.435 175.371 175.900 -0.157 0.000 0.969 118 Y CA -0.851 57.166 58.100 -0.138 0.000 1.052 118 Y CB 1.906 40.282 38.460 -0.140 0.000 1.215 118 Y HN 0.435 nan 8.280 nan 0.000 0.451 119 Y N 2.020 122.164 120.300 -0.260 0.000 2.335 119 Y HA 0.717 5.266 4.550 -0.002 0.000 0.339 119 Y C -0.014 175.760 175.900 -0.210 0.000 0.987 119 Y CA -0.948 56.958 58.100 -0.322 0.000 1.140 119 Y CB 1.037 39.168 38.460 -0.549 0.000 1.173 119 Y HN 0.687 nan 8.280 nan 0.000 0.486 120 G N 6.937 115.109 108.800 -1.047 0.000 2.452 120 G HA2 0.623 4.582 3.960 -0.002 0.000 0.324 120 G HA3 0.623 4.582 3.960 -0.002 0.000 0.324 120 G C -1.799 172.341 174.900 -1.267 0.000 1.214 120 G CA -0.924 43.516 45.100 -1.100 0.000 0.947 120 G HN 0.985 nan 8.290 nan 0.000 0.478 121 L N -0.304 120.645 121.223 -0.457 0.000 2.540 121 L HA 0.958 5.297 4.340 -0.002 0.000 0.256 121 L C -0.336 176.505 176.870 -0.049 0.000 1.001 121 L CA -1.409 53.292 54.840 -0.231 0.000 0.843 121 L CB 1.850 43.789 42.059 -0.199 0.000 1.436 121 L HN 0.721 nan 8.230 nan 0.000 0.410 122 A N 1.606 124.331 122.820 -0.158 0.000 2.310 122 A HA 0.768 5.087 4.320 -0.002 0.000 0.299 122 A C -0.473 177.025 177.584 -0.144 0.000 1.147 122 A CA -0.522 51.275 52.037 -0.401 0.000 0.818 122 A CB 1.289 19.998 19.000 -0.485 0.000 1.096 122 A HN 0.559 nan 8.150 nan 0.000 0.495 123 V N 2.404 122.248 119.914 -0.117 0.000 2.555 123 V HA 0.628 4.747 4.120 -0.002 0.000 0.302 123 V C 0.044 176.121 176.094 -0.029 0.000 1.038 123 V CA -0.607 61.680 62.300 -0.023 0.000 0.887 123 V CB 1.648 33.492 31.823 0.036 0.000 0.991 123 V HN 0.935 nan 8.190 nan 0.000 0.434 124 K N 3.100 123.500 120.400 -0.000 0.000 2.535 124 K HA 0.628 4.947 4.320 -0.002 0.000 0.251 124 K C -0.064 176.551 176.600 0.025 0.000 0.942 124 K CA 0.024 56.315 56.287 0.007 0.000 0.798 124 K CB 1.876 34.382 32.500 0.010 0.000 1.267 124 K HN 1.261 nan 8.250 nan 0.000 0.434 125 A N 2.595 125.430 122.820 0.026 0.000 2.687 125 A HA -0.137 4.182 4.320 -0.002 0.000 0.299 125 A C 0.966 178.571 177.584 0.035 0.000 1.497 125 A CA 1.687 53.744 52.037 0.033 0.000 0.751 125 A CB -2.428 16.597 19.000 0.041 0.000 1.048 125 A HN 1.915 nan 8.150 nan 0.000 0.464 126 G N -2.029 106.792 108.800 0.035 0.000 2.166 126 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 126 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 126 G C -0.053 174.872 174.900 0.043 0.000 0.986 126 G CA 1.381 46.505 45.100 0.041 0.000 0.683 126 G HN 1.373 nan 8.290 nan 0.000 0.527 127 E N -1.233 118.992 120.200 0.041 0.000 2.446 127 E HA 0.445 4.794 4.350 -0.002 0.000 0.276 127 E C -0.155 176.468 176.600 0.037 0.000 0.969 127 E CA -1.087 55.336 56.400 0.038 0.000 0.800 127 E CB 1.457 31.177 29.700 0.034 0.000 1.341 127 E HN 0.171 nan 8.360 nan 0.000 0.460 128 K N 1.604 122.027 120.400 0.038 0.000 2.484 128 K HA -0.022 4.297 4.320 -0.002 0.000 0.280 128 K C -0.210 176.406 176.600 0.027 0.000 1.013 128 K CA -0.050 56.259 56.287 0.036 0.000 1.029 128 K CB 0.347 32.875 32.500 0.046 0.000 0.902 128 K HN 0.327 nan 8.250 nan 0.000 0.481 129 N N 3.726 122.436 118.700 0.017 0.000 2.399 129 N HA -0.018 4.721 4.740 -0.002 0.000 0.259 129 N C 0.773 176.305 175.510 0.036 0.000 1.160 129 N CA -0.120 52.945 53.050 0.025 0.000 0.946 129 N CB 0.700 39.195 38.487 0.014 0.000 1.156 129 N HN 0.674 nan 8.380 nan 0.000 0.489 130 R N 2.923 123.440 120.500 0.028 0.000 2.285 130 R HA 0.034 4.373 4.340 -0.002 0.000 0.213 130 R C 0.053 176.369 176.300 0.027 0.000 1.068 130 R CA 0.844 56.955 56.100 0.019 0.000 1.004 130 R CB -0.084 30.207 30.300 -0.015 0.000 0.873 130 R HN 0.348 nan 8.270 nan 0.000 0.467 131 N N 0.758 119.485 118.700 0.046 0.000 2.461 131 N HA 0.036 4.775 4.740 -0.002 0.000 0.188 131 N C -0.553 175.020 175.510 0.104 0.000 1.134 131 N CA 0.395 53.480 53.050 0.059 0.000 0.878 131 N CB 0.742 39.280 38.487 0.085 0.000 0.972 131 N HN 0.019 nan 8.380 nan 0.000 0.456 132 V N 1.054 121.037 119.914 0.115 0.000 2.409 132 V HA 0.209 4.328 4.120 -0.002 0.000 0.291 132 V C 0.147 176.330 176.094 0.148 0.000 1.020 132 V CA -0.804 61.592 62.300 0.159 0.000 0.848 132 V CB 1.778 33.723 31.823 0.204 0.000 0.990 132 V HN -0.052 nan 8.190 nan 0.000 0.430 133 S N 4.094 119.893 115.700 0.165 0.000 2.488 133 S HA 0.489 4.958 4.470 -0.002 0.000 0.278 133 S C 0.644 175.374 174.600 0.217 0.000 1.259 133 S CA -0.175 58.123 58.200 0.163 0.000 1.061 133 S CB 0.884 64.177 63.200 0.155 0.000 0.910 133 S HN 1.019 nan 8.310 nan 0.000 0.491 134 A N 3.293 126.174 122.820 0.102 0.000 2.406 134 A HA 0.674 4.993 4.320 -0.002 0.000 0.243 134 A C -0.127 177.453 177.584 -0.007 0.000 1.082 134 A CA -0.208 51.751 52.037 -0.129 0.000 0.786 134 A CB -0.107 18.757 19.000 -0.228 0.000 1.029 134 A HN 0.807 nan 8.150 nan 0.000 0.495 135 F N -1.841 118.022 119.950 -0.145 0.000 2.662 135 F HA 0.710 5.236 4.527 -0.002 0.000 0.312 135 F C -1.189 174.599 175.800 -0.021 0.000 1.113 135 F CA -1.303 56.679 58.000 -0.029 0.000 0.951 135 F CB 1.173 40.155 39.000 -0.030 0.000 1.344 135 F HN 0.386 nan 8.300 nan 0.000 0.462 136 L N 2.497 123.878 121.223 0.263 0.000 2.322 136 L HA 0.759 5.098 4.340 -0.002 0.000 0.279 136 L C -0.859 176.156 176.870 0.240 0.000 1.036 136 L CA -1.288 53.663 54.840 0.185 0.000 0.807 136 L CB 1.948 44.083 42.059 0.126 0.000 1.226 136 L HN 0.557 nan 8.230 nan 0.000 0.433 137 V N 0.923 120.959 119.914 0.203 0.000 2.409 137 V HA 0.192 4.311 4.120 -0.002 0.000 0.291 137 V C -0.418 175.743 176.094 0.111 0.000 1.020 137 V CA -0.639 61.746 62.300 0.143 0.000 0.848 137 V CB 1.677 33.565 31.823 0.108 0.000 0.990 137 V HN 0.605 nan 8.190 nan 0.000 0.430 138 D N 4.300 124.735 120.400 0.059 0.000 2.483 138 D HA 0.142 4.781 4.640 -0.002 0.000 0.220 138 D C -0.213 176.100 176.300 0.020 0.000 1.173 138 D CA -0.280 53.745 54.000 0.041 0.000 0.964 138 D CB 0.805 41.616 40.800 0.018 0.000 1.046 138 D HN 0.410 nan 8.370 nan 0.000 0.517 139 L N 3.406 124.677 121.223 0.080 0.000 2.384 139 L HA 0.154 4.493 4.340 -0.002 0.000 0.258 139 L C 1.110 177.962 176.870 -0.030 0.000 1.266 139 L CA 0.166 55.024 54.840 0.030 0.000 1.162 139 L CB -0.095 42.033 42.059 0.116 0.000 1.375 139 L HN 0.313 nan 8.230 nan 0.000 0.420 140 S N 1.179 116.763 115.700 -0.194 0.000 2.539 140 S HA 0.278 4.747 4.470 -0.002 0.000 0.221 140 S C 0.193 174.404 174.600 -0.648 0.000 0.987 140 S CA -0.066 57.983 58.200 -0.251 0.000 0.929 140 S CB -0.154 62.986 63.200 -0.099 0.000 0.832 140 S HN 0.681 nan 8.310 nan 0.000 0.492 141 E N -0.349 119.332 120.200 -0.864 0.000 2.429 141 E HA 0.349 4.698 4.350 -0.002 0.000 0.280 141 E C -2.149 174.203 176.600 -0.414 0.000 1.068 141 E CA -1.159 54.857 56.400 -0.641 0.000 0.837 141 E CB -0.162 29.390 29.700 -0.248 0.000 1.357 141 E HN -0.102 nan 8.360 nan 0.000 0.455 142 D N 1.142 121.457 120.400 -0.142 0.000 2.472 142 D HA 0.181 4.820 4.640 -0.002 0.000 0.237 142 D C -0.506 175.739 176.300 -0.093 0.000 1.141 142 D CA 0.434 54.399 54.000 -0.059 0.000 0.875 142 D CB 0.577 41.368 40.800 -0.014 0.000 1.192 142 D HN 0.188 nan 8.370 nan 0.000 0.450 143 K N 0.791 121.134 120.400 -0.095 0.000 2.422 143 K HA 0.525 4.844 4.320 -0.002 0.000 0.251 143 K C -1.082 175.443 176.600 -0.124 0.000 0.933 143 K CA -0.918 55.302 56.287 -0.110 0.000 0.798 143 K CB 2.626 35.047 32.500 -0.131 0.000 1.238 143 K HN 0.096 nan 8.250 nan 0.000 0.428 144 V N 4.020 123.858 119.914 -0.126 0.000 2.444 144 V HA 0.530 4.649 4.120 -0.002 0.000 0.294 144 V C -0.214 175.731 176.094 -0.249 0.000 1.022 144 V CA -0.943 61.241 62.300 -0.193 0.000 0.850 144 V CB 1.324 33.068 31.823 -0.132 0.000 0.992 144 V HN 0.714 nan 8.190 nan 0.000 0.426 145 I N 1.495 121.812 120.570 -0.423 0.000 2.608 145 I HA 0.686 4.855 4.170 -0.002 0.000 0.295 145 I C -1.617 174.133 176.117 -0.612 0.000 1.049 145 I CA -0.821 60.223 61.300 -0.427 0.000 1.063 145 I CB 2.289 39.969 38.000 -0.532 0.000 1.248 145 I HN 0.444 nan 8.210 nan 0.000 0.424 146 Y N 4.504 124.638 120.300 -0.277 0.000 2.575 146 Y HA 0.553 5.102 4.550 -0.002 0.000 0.326 146 Y C -2.442 173.324 175.900 -0.223 0.000 0.979 146 Y CA -2.350 55.625 58.100 -0.208 0.000 1.286 146 Y CB 0.994 39.378 38.460 -0.127 0.000 1.093 146 Y HN 0.398 nan 8.280 nan 0.000 0.501 147 P HA 0.049 nan 4.420 nan 0.000 0.269 147 P C -0.702 176.623 177.300 0.042 0.000 1.215 147 P CA -0.384 62.685 63.100 -0.053 0.000 0.780 147 P CB 0.763 32.553 31.700 0.150 0.000 0.898 148 K N 2.388 122.840 120.400 0.086 0.000 2.349 148 K HA 0.357 4.676 4.320 -0.002 0.000 0.289 148 K C -0.191 176.470 176.600 0.100 0.000 1.064 148 K CA 0.030 56.370 56.287 0.088 0.000 0.947 148 K CB 0.031 32.586 32.500 0.091 0.000 1.007 148 K HN 0.393 nan 8.250 nan 0.000 0.478 149 I N 5.065 125.693 120.570 0.097 0.000 2.436 149 I HA 0.343 4.512 4.170 -0.002 0.000 0.289 149 I C -0.131 176.111 176.117 0.208 0.000 1.010 149 I CA -0.996 60.373 61.300 0.115 0.000 1.098 149 I CB 1.492 39.480 38.000 -0.020 0.000 1.266 149 I HN 0.515 nan 8.210 nan 0.000 0.434 150 I N 3.837 124.507 120.570 0.166 0.000 2.460 150 I HA 0.538 4.707 4.170 -0.002 0.000 0.298 150 I C 0.024 176.254 176.117 0.189 0.000 0.989 150 I CA -0.232 61.126 61.300 0.096 0.000 1.173 150 I CB 1.649 39.591 38.000 -0.096 0.000 1.338 150 I HN 0.930 nan 8.210 nan 0.000 0.456 151 W N 2.060 123.407 121.300 0.078 0.000 1.904 151 W HA 0.306 4.965 4.660 -0.002 0.000 0.179 151 W C -0.538 176.057 176.519 0.127 0.000 0.832 151 W CA -0.209 57.192 57.345 0.092 0.000 0.958 151 W CB -0.732 28.787 29.460 0.099 0.000 0.765 151 W HN 0.422 nan 8.180 nan 0.000 0.616 152 S N 2.962 118.318 115.700 -0.573 0.000 2.549 152 S HA 0.295 4.764 4.470 -0.002 0.000 0.286 152 S C 0.638 175.244 174.600 0.011 0.000 1.314 152 S CA 1.014 58.928 58.200 -0.477 0.000 1.062 152 S CB 1.178 63.986 63.200 -0.654 0.000 0.865 152 S HN 0.229 nan 8.310 nan 0.000 0.498 153 T N 0.628 115.213 114.554 0.051 0.000 2.945 153 T HA 0.843 5.192 4.350 -0.002 0.000 0.286 153 T C 0.304 175.037 174.700 0.055 0.000 1.025 153 T CA -0.597 61.560 62.100 0.094 0.000 1.039 153 T CB 1.838 70.775 68.868 0.113 0.000 1.068 153 T HN 0.628 nan 8.240 nan 0.000 0.497 154 G N -0.269 108.561 108.800 0.051 0.000 2.975 154 G HA2 0.632 4.591 3.960 -0.002 0.000 0.291 154 G HA3 0.632 4.591 3.960 -0.002 0.000 0.291 154 G C -1.648 173.248 174.900 -0.006 0.000 1.334 154 G CA -0.869 44.242 45.100 0.018 0.000 0.843 154 G HN 0.999 nan 8.290 nan 0.000 0.548 155 E N -1.168 119.019 120.200 -0.021 0.000 2.312 155 E HA 0.587 4.936 4.350 -0.002 0.000 0.267 155 E C -1.794 174.772 176.600 -0.056 0.000 0.894 155 E CA -0.797 55.579 56.400 -0.040 0.000 0.773 155 E CB 2.506 32.192 29.700 -0.023 0.000 1.241 155 E HN 0.389 nan 8.360 nan 0.000 0.432 156 L N 2.830 124.006 121.223 -0.079 0.000 2.307 156 L HA 0.510 4.849 4.340 -0.002 0.000 0.284 156 L C -1.337 175.499 176.870 -0.056 0.000 1.023 156 L CA -0.218 54.572 54.840 -0.084 0.000 0.810 156 L CB 1.664 43.642 42.059 -0.134 0.000 1.231 156 L HN 0.517 nan 8.230 nan 0.000 0.423 157 D N 4.440 124.819 120.400 -0.035 0.000 2.440 157 D HA 0.259 4.898 4.640 -0.002 0.000 0.252 157 D C -1.482 174.809 176.300 -0.015 0.000 1.180 157 D CA -0.296 53.711 54.000 0.010 0.000 0.894 157 D CB 1.222 42.053 40.800 0.052 0.000 1.111 157 D HN 0.508 nan 8.370 nan 0.000 0.544 158 L N 4.760 125.939 121.223 -0.073 0.000 2.276 158 L HA 0.511 4.850 4.340 -0.002 0.000 0.286 158 L C -1.479 175.234 176.870 -0.262 0.000 1.061 158 L CA -0.665 54.064 54.840 -0.185 0.000 0.807 158 L CB 1.187 43.055 42.059 -0.319 0.000 1.177 158 L HN 0.351 nan 8.230 nan 0.000 0.429 159 L N 5.210 126.240 121.223 -0.323 0.000 2.296 159 L HA 0.587 4.926 4.340 -0.002 0.000 0.286 159 L C -0.783 175.924 176.870 -0.272 0.000 1.023 159 L CA -0.354 54.188 54.840 -0.497 0.000 0.812 159 L CB 1.066 42.852 42.059 -0.454 0.000 1.223 159 L HN 0.688 nan 8.230 nan 0.000 0.421 160 K N 4.520 124.785 120.400 -0.225 0.000 2.235 160 K HA 0.696 5.015 4.320 -0.002 0.000 0.266 160 K C -1.202 175.332 176.600 -0.111 0.000 0.980 160 K CA -0.538 55.689 56.287 -0.100 0.000 0.849 160 K CB 1.285 33.788 32.500 0.004 0.000 1.098 160 K HN 0.508 nan 8.250 nan 0.000 0.445 161 V N 0.617 120.475 119.914 -0.092 0.000 2.815 161 V HA 0.921 5.040 4.120 -0.002 0.000 0.314 161 V C 0.146 176.157 176.094 -0.140 0.000 1.064 161 V CA -0.904 61.338 62.300 -0.096 0.000 0.952 161 V CB 1.703 33.492 31.823 -0.057 0.000 1.020 161 V HN 0.718 nan 8.190 nan 0.000 0.439 162 G N 1.118 109.819 108.800 -0.165 0.000 2.388 162 G HA2 0.613 4.571 3.960 -0.002 0.000 0.330 162 G HA3 0.613 4.571 3.960 -0.002 0.000 0.330 162 G C -1.072 173.883 174.900 0.091 0.000 1.142 162 G CA -0.693 44.296 45.100 -0.185 0.000 0.908 162 G HN 1.004 nan 8.290 nan 0.000 0.473 163 V N 2.156 122.193 119.914 0.205 0.000 2.409 163 V HA 0.399 4.518 4.120 -0.002 0.000 0.291 163 V C -1.004 175.181 176.094 0.151 0.000 1.020 163 V CA -0.662 61.722 62.300 0.140 0.000 0.848 163 V CB 1.717 33.594 31.823 0.090 0.000 0.990 163 V HN 0.760 nan 8.190 nan 0.000 0.430 164 D N 3.597 124.056 120.400 0.098 0.000 2.469 164 D HA 0.578 5.217 4.640 -0.002 0.000 0.251 164 D C 0.699 177.019 176.300 0.035 0.000 1.173 164 D CA 1.021 55.054 54.000 0.055 0.000 0.882 164 D CB 1.442 42.273 40.800 0.050 0.000 1.129 164 D HN 0.794 nan 8.370 nan 0.000 0.549 165 G N 4.656 113.470 108.800 0.024 0.000 2.660 165 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.321 165 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.321 165 G C 0.710 175.623 174.900 0.023 0.000 1.246 165 G CA 0.789 45.901 45.100 0.019 0.000 1.000 165 G HN 0.650 nan 8.290 nan 0.000 0.550 166 D N 0.667 121.079 120.400 0.019 0.000 2.325 166 D HA 0.246 4.885 4.640 -0.002 0.000 0.225 166 D C 0.792 177.105 176.300 0.021 0.000 1.096 166 D CA 1.067 55.078 54.000 0.019 0.000 0.844 166 D CB -0.235 40.573 40.800 0.014 0.000 0.925 166 D HN 0.428 nan 8.370 nan 0.000 0.513 167 T N 0.293 114.864 114.554 0.027 0.000 2.797 167 T HA 0.450 4.799 4.350 -0.002 0.000 0.279 167 T C -0.232 174.491 174.700 0.039 0.000 0.991 167 T CA -0.778 61.340 62.100 0.030 0.000 0.979 167 T CB 1.975 70.861 68.868 0.030 0.000 0.943 167 T HN -0.058 nan 8.240 nan 0.000 0.444 168 K N 2.772 123.190 120.400 0.031 0.000 2.270 168 K HA 0.606 4.925 4.320 -0.002 0.000 0.255 168 K C -0.470 176.142 176.600 0.021 0.000 0.936 168 K CA -1.076 55.227 56.287 0.028 0.000 0.809 168 K CB 1.952 34.461 32.500 0.015 0.000 1.131 168 K HN 0.601 nan 8.250 nan 0.000 0.427 169 K N 0.989 121.400 120.400 0.017 0.000 2.469 169 K HA 0.510 4.829 4.320 -0.002 0.000 0.254 169 K C -3.095 173.492 176.600 -0.020 0.000 0.939 169 K CA -2.402 53.891 56.287 0.009 0.000 0.812 169 K CB 1.614 34.132 32.500 0.029 0.000 1.301 169 K HN 0.107 nan 8.250 nan 0.000 0.433 170 P HA -0.021 nan 4.420 nan 0.000 0.265 170 P C -0.939 176.329 177.300 -0.053 0.000 1.187 170 P CA -0.019 63.057 63.100 -0.041 0.000 0.766 170 P CB 0.417 32.115 31.700 -0.004 0.000 0.820 171 L N 2.247 123.418 121.223 -0.087 0.000 2.325 171 L HA 0.599 4.938 4.340 -0.002 0.000 0.281 171 L C 0.288 177.126 176.870 -0.053 0.000 1.004 171 L CA -0.827 53.947 54.840 -0.110 0.000 0.823 171 L CB 1.589 43.510 42.059 -0.230 0.000 1.236 171 L HN 0.393 nan 8.230 nan 0.000 0.415 172 A N 2.083 124.890 122.820 -0.022 0.000 2.293 172 A HA 0.648 4.967 4.320 -0.002 0.000 0.302 172 A C 0.988 178.581 177.584 0.015 0.000 1.119 172 A CA 0.423 52.466 52.037 0.010 0.000 0.823 172 A CB 0.959 19.973 19.000 0.025 0.000 1.097 172 A HN 1.099 nan 8.150 nan 0.000 0.491 173 G N -0.277 108.544 108.800 0.036 0.000 2.155 173 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.257 173 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.257 173 G C 0.178 175.093 174.900 0.024 0.000 0.983 173 G CA 0.231 45.357 45.100 0.045 0.000 0.676 173 G HN 1.329 nan 8.290 nan 0.000 0.528 174 V N 0.616 120.538 119.914 0.013 0.000 2.583 174 V HA 0.475 4.594 4.120 -0.002 0.000 0.287 174 V C 0.874 176.945 176.094 -0.038 0.000 1.051 174 V CA -0.504 61.776 62.300 -0.034 0.000 1.010 174 V CB 1.757 33.572 31.823 -0.012 0.000 0.988 174 V HN 0.235 nan 8.190 nan 0.000 0.478 175 V N 5.915 125.711 119.914 -0.196 0.000 2.394 175 V HA 0.533 4.652 4.120 -0.002 0.000 0.282 175 V C -0.444 175.432 176.094 -0.363 0.000 1.031 175 V CA -0.298 61.842 62.300 -0.267 0.000 0.881 175 V CB 1.111 32.740 31.823 -0.323 0.000 0.982 175 V HN 0.647 nan 8.190 nan 0.000 0.451 176 F N 2.086 121.935 119.950 -0.168 0.000 2.593 176 F HA 0.621 5.147 4.527 -0.001 0.000 0.320 176 F C 0.401 176.151 175.800 -0.082 0.000 1.060 176 F CA -0.720 57.227 58.000 -0.087 0.000 0.940 176 F CB 2.066 41.030 39.000 -0.060 0.000 1.268 176 F HN 0.402 nan 8.300 nan 0.000 0.475 177 E N 1.113 121.435 120.200 0.204 0.000 2.299 177 E HA 0.618 4.967 4.350 -0.002 0.000 0.265 177 E C -1.780 174.897 176.600 0.129 0.000 0.911 177 E CA -1.130 55.331 56.400 0.103 0.000 0.789 177 E CB 2.998 32.760 29.700 0.102 0.000 1.246 177 E HN 0.312 nan 8.360 nan 0.000 0.427 178 L N 2.007 123.192 121.223 -0.064 0.000 2.365 178 L HA 0.496 4.835 4.340 -0.002 0.000 0.273 178 L C -1.868 174.891 176.870 -0.185 0.000 1.000 178 L CA -0.390 54.443 54.840 -0.011 0.000 0.819 178 L CB 0.863 42.882 42.059 -0.067 0.000 1.284 178 L HN 0.469 nan 8.230 nan 0.000 0.418 179 Y N 1.484 121.849 120.300 0.109 0.000 2.536 179 Y HA 0.477 5.026 4.550 -0.001 0.000 0.347 179 Y C 0.017 175.997 175.900 0.132 0.000 1.000 179 Y CA -0.815 57.342 58.100 0.094 0.000 1.051 179 Y CB 1.607 40.098 38.460 0.052 0.000 1.259 179 Y HN 0.548 nan 8.280 nan 0.000 0.468 180 E N 1.414 121.715 120.200 0.169 0.000 2.404 180 E HA 0.031 4.380 4.350 -0.002 0.000 0.261 180 E C -0.470 176.110 176.600 -0.034 0.000 1.074 180 E CA -0.436 55.893 56.400 -0.119 0.000 0.917 180 E CB 0.621 30.233 29.700 -0.148 0.000 0.965 180 E HN 0.334 nan 8.360 nan 0.000 0.433 181 K N 2.388 122.708 120.400 -0.134 0.000 2.511 181 K HA -0.168 4.151 4.320 -0.002 0.000 0.280 181 K C -0.192 176.383 176.600 -0.042 0.000 1.008 181 K CA 0.304 56.554 56.287 -0.061 0.000 1.050 181 K CB 0.102 32.554 32.500 -0.080 0.000 0.889 181 K HN 0.511 nan 8.250 nan 0.000 0.484 182 N N 0.698 119.380 118.700 -0.030 0.000 2.778 182 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 182 N C 0.026 175.529 175.510 -0.013 0.000 1.069 182 N CA 1.327 54.358 53.050 -0.032 0.000 0.831 182 N CB -1.548 36.920 38.487 -0.031 0.000 1.142 182 N HN 0.762 nan 8.380 nan 0.000 0.573 183 G N -0.300 108.517 108.800 0.027 0.000 2.503 183 G HA2 0.334 4.293 3.960 -0.002 0.000 0.257 183 G HA3 0.334 4.293 3.960 -0.002 0.000 0.257 183 G C 0.837 175.811 174.900 0.123 0.000 1.214 183 G CA -0.313 44.843 45.100 0.094 0.000 0.839 183 G HN 0.221 nan 8.290 nan 0.000 0.559 184 R N -0.562 120.019 120.500 0.136 0.000 2.206 184 R HA 0.086 4.425 4.340 -0.002 0.000 0.198 184 R C 0.847 177.316 176.300 0.282 0.000 0.986 184 R CA 0.832 57.011 56.100 0.133 0.000 1.029 184 R CB 0.311 30.655 30.300 0.074 0.000 0.966 184 R HN 0.536 nan 8.270 nan 0.000 0.487 185 T N 1.093 115.809 114.554 0.271 0.000 2.792 185 T HA 0.454 4.803 4.350 -0.002 0.000 0.280 185 T C -2.758 171.926 174.700 -0.027 0.000 0.990 185 T CA -2.445 59.758 62.100 0.172 0.000 0.960 185 T CB 1.858 70.777 68.868 0.085 0.000 0.939 185 T HN -0.126 nan 8.240 nan 0.000 0.439 186 P HA 0.267 nan 4.420 nan 0.000 0.266 186 P C -0.322 176.788 177.300 -0.316 0.000 1.195 186 P CA -0.265 62.396 63.100 -0.732 0.000 0.768 186 P CB 0.273 31.651 31.700 -0.536 0.000 0.838 187 I N 3.258 123.643 120.570 -0.309 0.000 2.496 187 I HA 0.129 4.298 4.170 -0.002 0.000 0.285 187 I C 1.279 177.319 176.117 -0.128 0.000 1.080 187 I CA 0.093 61.269 61.300 -0.208 0.000 1.404 187 I CB 0.346 38.157 38.000 -0.315 0.000 1.403 187 I HN 0.158 nan 8.210 nan 0.000 0.539 188 R N 4.821 125.325 120.500 0.006 0.000 2.598 188 R HA 0.793 5.132 4.340 -0.002 0.000 0.279 188 R C -1.211 175.162 176.300 0.121 0.000 0.984 188 R CA -0.886 55.247 56.100 0.054 0.000 0.999 188 R CB 1.924 32.261 30.300 0.063 0.000 1.114 188 R HN 0.319 nan 8.270 nan 0.000 0.493 189 V N 1.464 121.423 119.914 0.075 0.000 2.789 189 V HA 0.485 4.604 4.120 -0.002 0.000 0.311 189 V C -0.628 175.500 176.094 0.056 0.000 1.073 189 V CA -0.856 61.488 62.300 0.074 0.000 0.921 189 V CB 2.129 33.975 31.823 0.039 0.000 1.009 189 V HN 0.690 nan 8.190 nan 0.000 0.426 190 K N 2.541 122.969 120.400 0.048 0.000 2.542 190 K HA 0.449 4.768 4.320 -0.002 0.000 0.259 190 K C -0.036 176.579 176.600 0.025 0.000 0.932 190 K CA -0.504 55.802 56.287 0.032 0.000 0.820 190 K CB 1.469 33.984 32.500 0.025 0.000 1.345 190 K HN 0.780 nan 8.250 nan 0.000 0.432 191 N N 2.036 120.748 118.700 0.020 0.000 2.725 191 N HA -0.234 4.505 4.740 -0.002 0.000 0.249 191 N C 0.315 175.835 175.510 0.017 0.000 1.103 191 N CA 0.682 53.742 53.050 0.016 0.000 0.707 191 N CB -0.910 37.584 38.487 0.012 0.000 1.043 191 N HN 1.031 nan 8.380 nan 0.000 0.553 192 G N -1.811 107.001 108.800 0.020 0.000 2.203 192 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.263 192 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.263 192 G C -0.035 174.876 174.900 0.018 0.000 1.012 192 G CA 0.556 45.665 45.100 0.016 0.000 0.749 192 G HN 0.464 nan 8.290 nan 0.000 0.512 193 V N -0.403 119.530 119.914 0.031 0.000 2.789 193 V HA 0.414 4.533 4.120 -0.002 0.000 0.311 193 V C 0.571 176.719 176.094 0.091 0.000 1.073 193 V CA -1.125 61.203 62.300 0.046 0.000 0.921 193 V CB 1.995 33.837 31.823 0.032 0.000 1.009 193 V HN 0.466 nan 8.190 nan 0.000 0.426 194 H N 2.264 121.324 119.070 -0.016 0.000 3.070 194 H HA 0.238 4.793 4.556 -0.001 0.000 0.313 194 H C -0.139 175.194 175.328 0.007 0.000 0.997 194 H CA 0.740 56.782 56.048 -0.010 0.000 1.438 194 H CB 0.592 30.347 29.762 -0.012 0.000 1.455 194 H HN 0.695 nan 8.280 nan 0.000 0.575 195 S N 3.353 119.096 115.700 0.072 0.000 2.548 195 S HA 0.156 4.625 4.470 -0.002 0.000 0.286 195 S C -0.017 174.556 174.600 -0.045 0.000 1.098 195 S CA -0.760 57.407 58.200 -0.054 0.000 0.930 195 S CB 2.123 65.327 63.200 0.007 0.000 1.070 195 S HN 0.876 nan 8.310 nan 0.000 0.480 196 Q N 1.278 121.031 119.800 -0.079 0.000 2.198 196 Q HA 0.196 4.535 4.340 -0.002 0.000 0.209 196 Q C -0.804 175.190 176.000 -0.010 0.000 0.848 196 Q CA -0.339 55.445 55.803 -0.032 0.000 0.974 196 Q CB 0.320 29.026 28.738 -0.053 0.000 1.115 196 Q HN 0.599 nan 8.270 nan 0.000 0.494 197 D N 0.900 121.295 120.400 -0.008 0.000 2.382 197 D HA -0.026 4.613 4.640 -0.002 0.000 0.240 197 D C 0.922 177.227 176.300 0.008 0.000 1.146 197 D CA -0.071 53.929 54.000 -0.001 0.000 0.897 197 D CB 1.096 41.896 40.800 -0.001 0.000 1.197 197 D HN -0.014 nan 8.370 nan 0.000 0.432 198 I N 1.371 121.944 120.570 0.006 0.000 2.493 198 I HA -0.225 3.944 4.170 -0.002 0.000 0.254 198 I C 1.306 177.429 176.117 0.011 0.000 1.160 198 I CA 1.236 62.541 61.300 0.009 0.000 1.445 198 I CB -0.027 37.977 38.000 0.006 0.000 1.086 198 I HN 0.323 nan 8.210 nan 0.000 0.433 199 D N 0.396 120.802 120.400 0.010 0.000 2.339 199 D HA 0.125 4.764 4.640 -0.002 0.000 0.217 199 D C 0.950 177.260 176.300 0.016 0.000 1.050 199 D CA 0.217 54.223 54.000 0.010 0.000 0.856 199 D CB -0.576 40.228 40.800 0.006 0.000 0.922 199 D HN 0.255 nan 8.370 nan 0.000 0.518 200 A N 0.392 123.225 122.820 0.022 0.000 2.477 200 A HA 0.531 4.850 4.320 -0.002 0.000 0.246 200 A C 0.420 178.026 177.584 0.037 0.000 1.078 200 A CA 0.005 52.062 52.037 0.033 0.000 0.770 200 A CB 0.241 19.267 19.000 0.044 0.000 1.011 200 A HN 0.372 nan 8.150 nan 0.000 0.494 201 A N 1.888 124.734 122.820 0.043 0.000 2.312 201 A HA 0.583 4.902 4.320 -0.002 0.000 0.328 201 A C 0.993 178.610 177.584 0.055 0.000 1.158 201 A CA -0.241 51.827 52.037 0.052 0.000 0.821 201 A CB 0.740 19.777 19.000 0.063 0.000 1.170 201 A HN 0.973 nan 8.150 nan 0.000 0.490 202 K N 1.031 121.464 120.400 0.054 0.000 2.243 202 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 202 K C 0.601 177.240 176.600 0.065 0.000 1.051 202 K CA 0.568 56.868 56.287 0.023 0.000 0.970 202 K CB -0.151 32.344 32.500 -0.008 0.000 0.755 202 K HN 0.731 nan 8.250 nan 0.000 0.465 203 H N 2.009 121.085 119.070 0.011 0.000 3.026 203 H HA 0.133 4.688 4.556 -0.002 0.000 0.289 203 H C -0.962 174.390 175.328 0.039 0.000 1.022 203 H CA 0.143 56.208 56.048 0.028 0.000 1.477 203 H CB 0.178 29.954 29.762 0.023 0.000 1.510 203 H HN 0.136 nan 8.280 nan 0.000 0.535 204 L N 5.045 126.217 121.223 -0.086 0.000 2.341 204 L HA 0.393 4.732 4.340 -0.002 0.000 0.278 204 L C 0.069 176.914 176.870 -0.042 0.000 1.005 204 L CA -0.545 54.303 54.840 0.012 0.000 0.818 204 L CB 2.149 44.229 42.059 0.035 0.000 1.259 204 L HN 0.571 nan 8.230 nan 0.000 0.418 205 E N 1.462 121.697 120.200 0.057 0.000 2.234 205 E HA 0.325 4.674 4.350 -0.002 0.000 0.266 205 E C -0.755 175.899 176.600 0.091 0.000 0.877 205 E CA -0.677 55.767 56.400 0.072 0.000 0.758 205 E CB 1.905 31.710 29.700 0.174 0.000 1.170 205 E HN 0.654 nan 8.360 nan 0.000 0.415 206 T N 1.435 116.047 114.554 0.097 0.000 2.916 206 T HA 0.083 4.432 4.350 -0.002 0.000 0.303 206 T C 0.268 175.008 174.700 0.066 0.000 1.025 206 T CA -0.707 61.437 62.100 0.073 0.000 1.142 206 T CB 0.625 69.530 68.868 0.062 0.000 0.947 206 T HN 0.460 nan 8.240 nan 0.000 0.544 207 D N 1.762 122.204 120.400 0.070 0.000 2.440 207 D HA 0.164 4.803 4.640 -0.002 0.000 0.269 207 D C 1.619 177.955 176.300 0.058 0.000 1.249 207 D CA -0.237 53.802 54.000 0.065 0.000 1.055 207 D CB 0.006 40.846 40.800 0.065 0.000 1.104 207 D HN 0.518 nan 8.370 nan 0.000 0.561 208 S N -1.300 114.430 115.700 0.051 0.000 2.442 208 S HA -0.191 4.278 4.470 -0.002 0.000 0.236 208 S C 1.587 176.218 174.600 0.052 0.000 1.007 208 S CA 1.054 59.280 58.200 0.043 0.000 0.965 208 S CB -0.953 62.268 63.200 0.035 0.000 0.773 208 S HN 0.575 nan 8.310 nan 0.000 0.504 209 S N -0.183 115.565 115.700 0.081 0.000 2.575 209 S HA 0.509 4.978 4.470 -0.002 0.000 0.215 209 S C 1.465 176.161 174.600 0.159 0.000 0.966 209 S CA 0.283 58.560 58.200 0.128 0.000 0.911 209 S CB -0.352 62.938 63.200 0.151 0.000 0.780 209 S HN 1.453 nan 8.310 nan 0.000 0.514 210 G N 0.983 109.825 108.800 0.070 0.000 2.159 210 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.256 210 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.256 210 G C -0.096 174.727 174.900 -0.129 0.000 0.977 210 G CA 0.102 45.178 45.100 -0.039 0.000 0.652 210 G HN 0.669 nan 8.290 nan 0.000 0.531 211 H N -0.667 118.393 119.070 -0.018 0.000 2.463 211 H HA 0.611 5.166 4.556 -0.001 0.000 0.332 211 H C -0.054 175.252 175.328 -0.037 0.000 1.127 211 H CA -0.230 55.796 56.048 -0.036 0.000 1.238 211 H CB 1.659 31.402 29.762 -0.032 0.000 1.478 211 H HN 0.161 nan 8.280 nan 0.000 0.499 212 I N 3.426 124.012 120.570 0.027 0.000 2.418 212 I HA 0.293 4.462 4.170 -0.002 0.000 0.287 212 I C -0.142 175.973 176.117 -0.002 0.000 1.008 212 I CA -0.417 60.879 61.300 -0.006 0.000 1.104 212 I CB 1.340 39.287 38.000 -0.088 0.000 1.264 212 I HN 0.318 nan 8.210 nan 0.000 0.438 213 R N 7.021 127.527 120.500 0.010 0.000 2.494 213 R HA 0.749 5.088 4.340 -0.002 0.000 0.305 213 R C -1.150 175.136 176.300 -0.023 0.000 0.959 213 R CA -0.693 55.403 56.100 -0.006 0.000 0.864 213 R CB 2.321 32.619 30.300 -0.003 0.000 1.159 213 R HN 0.519 nan 8.270 nan 0.000 0.446 214 I N 2.037 122.582 120.570 -0.043 0.000 2.468 214 I HA 0.221 4.390 4.170 -0.002 0.000 0.285 214 I C 0.020 176.111 176.117 -0.043 0.000 1.039 214 I CA -0.490 60.783 61.300 -0.045 0.000 1.074 214 I CB 2.071 40.021 38.000 -0.084 0.000 1.228 214 I HN 0.671 nan 8.210 nan 0.000 0.436 215 S N 3.257 118.949 115.700 -0.014 0.000 2.767 215 S HA 0.822 5.291 4.470 -0.002 0.000 0.300 215 S C 0.839 175.454 174.600 0.024 0.000 1.123 215 S CA -0.051 58.147 58.200 -0.003 0.000 0.992 215 S CB 1.667 64.871 63.200 0.006 0.000 1.138 215 S HN 1.237 nan 8.310 nan 0.000 0.550 216 G N -0.302 108.522 108.800 0.041 0.000 2.176 216 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.252 216 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.252 216 G C -0.326 174.646 174.900 0.120 0.000 1.024 216 G CA 0.241 45.389 45.100 0.080 0.000 0.755 216 G HN 0.737 nan 8.290 nan 0.000 0.507 217 L N 0.602 121.858 121.223 0.055 0.000 2.265 217 L HA 0.495 4.834 4.340 -0.002 0.000 0.288 217 L C 1.276 178.213 176.870 0.112 0.000 1.058 217 L CA -1.012 53.841 54.840 0.022 0.000 0.809 217 L CB 1.077 42.962 42.059 -0.290 0.000 1.179 217 L HN 0.098 nan 8.230 nan 0.000 0.429 218 I N 2.674 123.372 120.570 0.214 0.000 2.710 218 I HA -0.059 4.110 4.170 -0.002 0.000 0.286 218 I C 0.655 176.881 176.117 0.180 0.000 1.181 218 I CA -0.334 61.066 61.300 0.168 0.000 1.430 218 I CB 0.272 38.353 38.000 0.136 0.000 1.367 218 I HN 0.640 nan 8.210 nan 0.000 0.577 219 H N 4.327 123.462 119.070 0.109 0.000 2.972 219 H HA 0.527 5.082 4.556 -0.002 0.000 0.343 219 H C 0.295 175.703 175.328 0.133 0.000 1.054 219 H CA 0.080 56.191 56.048 0.105 0.000 1.412 219 H CB 0.462 30.230 29.762 0.011 0.000 1.385 219 H HN 0.837 nan 8.280 nan 0.000 0.600 220 G N 1.721 110.656 108.800 0.225 0.000 2.350 220 G HA2 0.105 4.064 3.960 -0.002 0.000 0.282 220 G HA3 0.105 4.064 3.960 -0.002 0.000 0.282 220 G C -1.800 173.145 174.900 0.076 0.000 1.314 220 G CA -0.655 44.486 45.100 0.068 0.000 0.915 220 G HN 0.714 nan 8.290 nan 0.000 0.499 221 D N 0.229 120.546 120.400 -0.138 0.000 2.193 221 D HA 0.701 5.340 4.640 -0.002 0.000 0.244 221 D C -0.777 175.338 176.300 -0.310 0.000 1.064 221 D CA 0.354 54.303 54.000 -0.086 0.000 0.845 221 D CB 1.350 42.117 40.800 -0.056 0.000 1.148 221 D HN 0.307 nan 8.370 nan 0.000 0.464 222 Y N -0.306 120.006 120.300 0.019 0.000 2.634 222 Y HA 0.609 5.158 4.550 -0.002 0.000 0.340 222 Y C -0.209 175.716 175.900 0.042 0.000 1.058 222 Y CA -1.071 57.046 58.100 0.029 0.000 1.081 222 Y CB 1.685 40.149 38.460 0.006 0.000 1.295 222 Y HN 0.003 nan 8.280 nan 0.000 0.487 223 V N 2.582 122.648 119.914 0.253 0.000 2.623 223 V HA 0.361 4.480 4.120 -0.002 0.000 0.304 223 V C -0.818 175.412 176.094 0.228 0.000 1.054 223 V CA -0.905 61.505 62.300 0.184 0.000 0.882 223 V CB 1.826 33.723 31.823 0.122 0.000 1.002 223 V HN 0.516 nan 8.190 nan 0.000 0.424 224 L N 4.601 125.925 121.223 0.168 0.000 2.276 224 L HA 0.508 4.847 4.340 -0.002 0.000 0.286 224 L C 0.213 177.258 176.870 0.291 0.000 1.061 224 L CA -0.122 54.840 54.840 0.203 0.000 0.807 224 L CB 1.067 43.158 42.059 0.055 0.000 1.177 224 L HN 0.557 nan 8.230 nan 0.000 0.429 225 K N 4.107 124.722 120.400 0.357 0.000 2.293 225 K HA 0.235 4.554 4.320 -0.002 0.000 0.267 225 K C -0.506 176.197 176.600 0.171 0.000 1.010 225 K CA -0.560 55.874 56.287 0.245 0.000 0.875 225 K CB 1.109 33.734 32.500 0.208 0.000 1.106 225 K HN 0.486 nan 8.250 nan 0.000 0.450 226 E N 5.196 125.370 120.200 -0.043 0.000 2.259 226 E HA 0.055 4.404 4.350 -0.002 0.000 0.281 226 E C 0.520 176.922 176.600 -0.330 0.000 1.037 226 E CA -0.376 55.672 56.400 -0.588 0.000 0.854 226 E CB 0.640 29.977 29.700 -0.605 0.000 1.051 226 E HN 0.552 nan 8.360 nan 0.000 0.409 227 I N 2.941 123.297 120.570 -0.357 0.000 2.947 227 I HA 0.121 4.290 4.170 -0.002 0.000 0.263 227 I C 0.597 176.618 176.117 -0.161 0.000 1.130 227 I CA 0.871 62.065 61.300 -0.177 0.000 1.448 227 I CB -0.364 37.560 38.000 -0.126 0.000 1.222 227 I HN 0.608 nan 8.210 nan 0.000 0.453 228 E N -0.091 119.980 120.200 -0.215 0.000 2.321 228 E HA 0.305 4.654 4.350 -0.002 0.000 0.281 228 E C -1.166 175.338 176.600 -0.160 0.000 0.910 228 E CA -0.127 56.191 56.400 -0.137 0.000 0.770 228 E CB 2.505 32.161 29.700 -0.072 0.000 1.225 228 E HN -0.023 nan 8.360 nan 0.000 0.417 229 T N 1.779 116.273 114.554 -0.101 0.000 2.919 229 T HA 0.320 4.669 4.350 -0.002 0.000 0.282 229 T C -0.420 174.282 174.700 0.003 0.000 1.020 229 T CA -0.404 61.651 62.100 -0.076 0.000 0.994 229 T CB 1.426 70.254 68.868 -0.068 0.000 1.180 229 T HN 0.498 nan 8.240 nan 0.000 0.566 230 Q N 1.142 120.962 119.800 0.033 0.000 2.454 230 Q HA 0.254 4.593 4.340 -0.002 0.000 0.247 230 Q C 0.180 176.299 176.000 0.199 0.000 1.028 230 Q CA -0.246 55.627 55.803 0.118 0.000 0.910 230 Q CB 0.696 29.519 28.738 0.141 0.000 1.276 230 Q HN 0.753 nan 8.270 nan 0.000 0.489 231 S N 0.001 115.784 115.700 0.138 0.000 2.533 231 S HA 0.355 4.824 4.470 -0.002 0.000 0.282 231 S C 0.883 175.522 174.600 0.066 0.000 1.304 231 S CA 0.363 58.614 58.200 0.086 0.000 1.063 231 S CB 0.620 63.847 63.200 0.045 0.000 0.881 231 S HN 0.927 nan 8.310 nan 0.000 0.493 232 G N 2.172 110.952 108.800 -0.033 0.000 2.201 232 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.212 232 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.212 232 G C -0.287 174.370 174.900 -0.404 0.000 0.994 232 G CA 0.034 44.992 45.100 -0.237 0.000 0.644 232 G HN 0.780 nan 8.290 nan 0.000 0.508 233 Y N 0.425 120.720 120.300 -0.009 0.000 2.562 233 Y HA 0.734 5.283 4.550 -0.001 0.000 0.343 233 Y C 0.514 176.404 175.900 -0.017 0.000 1.025 233 Y CA -0.852 57.242 58.100 -0.010 0.000 1.082 233 Y CB 1.435 39.889 38.460 -0.010 0.000 1.264 233 Y HN 0.121 nan 8.280 nan 0.000 0.478 234 Q N 1.444 121.339 119.800 0.160 0.000 2.274 234 Q HA 0.509 4.848 4.340 -0.002 0.000 0.260 234 Q C -1.030 175.005 176.000 0.058 0.000 0.974 234 Q CA -0.858 54.990 55.803 0.075 0.000 0.876 234 Q CB 2.326 31.093 28.738 0.047 0.000 1.297 234 Q HN 0.554 nan 8.270 nan 0.000 0.446 235 I N 2.019 122.597 120.570 0.014 0.000 2.505 235 I HA -0.006 4.163 4.170 -0.002 0.000 0.287 235 I C 1.118 177.238 176.117 0.005 0.000 1.104 235 I CA 0.285 61.577 61.300 -0.014 0.000 1.387 235 I CB 0.607 38.576 38.000 -0.052 0.000 1.404 235 I HN 0.886 nan 8.210 nan 0.000 0.528 236 G N 5.898 114.708 108.800 0.017 0.000 2.524 236 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.210 236 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.210 236 G C 0.417 175.329 174.900 0.020 0.000 1.187 236 G CA -0.090 45.024 45.100 0.023 0.000 0.825 236 G HN 0.691 nan 8.290 nan 0.000 0.558 237 Q N 0.341 120.159 119.800 0.030 0.000 2.425 237 Q HA 0.733 5.072 4.340 -0.002 0.000 0.254 237 Q C 0.781 176.806 176.000 0.040 0.000 1.032 237 Q CA -0.265 55.559 55.803 0.036 0.000 0.798 237 Q CB 1.987 30.753 28.738 0.046 0.000 1.210 237 Q HN 0.105 nan 8.270 nan 0.000 0.491 238 A N 3.917 126.748 122.820 0.018 0.000 1.883 238 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 238 A C 0.484 178.093 177.584 0.042 0.000 1.186 238 A CA 1.287 53.328 52.037 0.007 0.000 0.624 238 A CB -0.031 18.964 19.000 -0.010 0.000 0.822 238 A HN 0.797 nan 8.150 nan 0.000 0.444 239 E N -0.873 119.353 120.200 0.044 0.000 2.210 239 E HA 0.505 4.854 4.350 -0.002 0.000 0.266 239 E C -1.458 175.183 176.600 0.068 0.000 0.883 239 E CA -0.424 56.013 56.400 0.061 0.000 0.761 239 E CB 1.912 31.623 29.700 0.018 0.000 1.156 239 E HN 0.141 nan 8.360 nan 0.000 0.412 240 T N 1.487 116.096 114.554 0.091 0.000 2.840 240 T HA 0.454 4.803 4.350 -0.002 0.000 0.287 240 T C -0.378 174.359 174.700 0.060 0.000 0.991 240 T CA -0.658 61.483 62.100 0.068 0.000 0.964 240 T CB 1.372 70.281 68.868 0.068 0.000 0.954 240 T HN 0.531 nan 8.240 nan 0.000 0.438 241 A N 2.889 125.737 122.820 0.046 0.000 2.440 241 A HA 0.655 4.974 4.320 -0.002 0.000 0.251 241 A C 0.369 177.984 177.584 0.052 0.000 1.089 241 A CA -0.467 51.600 52.037 0.051 0.000 0.779 241 A CB -0.017 19.005 19.000 0.036 0.000 1.022 241 A HN 1.082 nan 8.150 nan 0.000 0.492 242 V N 0.580 120.542 119.914 0.080 0.000 2.760 242 V HA 0.816 4.935 4.120 -0.002 0.000 0.309 242 V C -0.384 175.786 176.094 0.126 0.000 1.077 242 V CA -0.348 61.997 62.300 0.076 0.000 0.910 242 V CB 1.785 33.633 31.823 0.042 0.000 1.008 242 V HN 0.733 nan 8.190 nan 0.000 0.424 243 T N 7.171 121.783 114.554 0.097 0.000 2.772 243 T HA 0.570 4.919 4.350 -0.002 0.000 0.288 243 T C -0.128 174.642 174.700 0.117 0.000 0.994 243 T CA -0.249 61.925 62.100 0.123 0.000 0.951 243 T CB 0.690 69.606 68.868 0.079 0.000 0.933 243 T HN 0.622 nan 8.240 nan 0.000 0.447 244 I N 3.704 124.383 120.570 0.182 0.000 2.471 244 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 244 I C 0.791 176.988 176.117 0.133 0.000 1.079 244 I CA -0.139 61.233 61.300 0.120 0.000 1.398 244 I CB 0.459 38.523 38.000 0.107 0.000 1.403 244 I HN 0.637 nan 8.210 nan 0.000 0.530 245 E N 5.505 125.745 120.200 0.067 0.000 2.179 245 E HA 0.256 4.605 4.350 -0.002 0.000 0.275 245 E C -0.356 176.245 176.600 0.002 0.000 0.945 245 E CA -0.969 55.448 56.400 0.029 0.000 0.792 245 E CB 1.847 31.542 29.700 -0.007 0.000 1.125 245 E HN 0.431 nan 8.360 nan 0.000 0.397 246 K N 0.976 121.334 120.400 -0.070 0.000 2.448 246 K HA 0.111 4.430 4.320 -0.002 0.000 0.278 246 K C -0.162 176.391 176.600 -0.078 0.000 1.009 246 K CA -0.082 56.152 56.287 -0.089 0.000 0.995 246 K CB 0.540 32.891 32.500 -0.248 0.000 0.917 246 K HN 0.503 nan 8.250 nan 0.000 0.481 247 S N 0.322 115.994 115.700 -0.046 0.000 3.380 247 S HA -0.177 4.292 4.470 -0.002 0.000 0.300 247 S C -0.693 173.892 174.600 -0.026 0.000 1.255 247 S CA 1.468 59.648 58.200 -0.034 0.000 0.963 247 S CB -1.331 61.841 63.200 -0.047 0.000 1.106 247 S HN 0.825 nan 8.310 nan 0.000 0.629 248 K N 0.095 120.481 120.400 -0.022 0.000 2.444 248 K HA 0.601 4.920 4.320 -0.002 0.000 0.252 248 K C -0.658 175.935 176.600 -0.013 0.000 0.993 248 K CA -0.753 55.523 56.287 -0.018 0.000 0.847 248 K CB 1.697 34.184 32.500 -0.021 0.000 1.340 248 K HN 0.010 nan 8.250 nan 0.000 0.446 249 T N 0.977 115.523 114.554 -0.012 0.000 2.794 249 T HA 0.215 4.564 4.350 -0.002 0.000 0.280 249 T C -0.945 173.748 174.700 -0.011 0.000 0.987 249 T CA -0.593 61.499 62.100 -0.013 0.000 0.993 249 T CB 1.455 70.316 68.868 -0.012 0.000 0.939 249 T HN 0.258 nan 8.240 nan 0.000 0.449 250 V N 4.500 124.406 119.914 -0.015 0.000 2.383 250 V HA 0.447 4.566 4.120 -0.002 0.000 0.275 250 V C -0.041 176.043 176.094 -0.017 0.000 1.036 250 V CA -0.100 62.193 62.300 -0.012 0.000 0.889 250 V CB 1.115 32.933 31.823 -0.007 0.000 0.985 250 V HN 0.984 nan 8.190 nan 0.000 0.459 251 T N 6.678 121.226 114.554 -0.010 0.000 2.767 251 T HA 0.506 4.855 4.350 -0.002 0.000 0.288 251 T C -0.577 174.109 174.700 -0.023 0.000 0.963 251 T CA -0.083 62.012 62.100 -0.009 0.000 1.019 251 T CB 1.302 70.174 68.868 0.006 0.000 0.923 251 T HN 0.725 nan 8.240 nan 0.000 0.468 252 V N 3.934 123.821 119.914 -0.046 0.000 2.709 252 V HA 0.682 4.801 4.120 -0.002 0.000 0.308 252 V C -0.664 175.380 176.094 -0.083 0.000 1.062 252 V CA -0.370 61.895 62.300 -0.058 0.000 0.901 252 V CB 2.394 34.176 31.823 -0.069 0.000 1.003 252 V HN 0.918 nan 8.190 nan 0.000 0.425 253 T N 8.043 122.559 114.554 -0.064 0.000 2.779 253 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 253 T C -0.406 174.265 174.700 -0.049 0.000 0.987 253 T CA -0.089 61.968 62.100 -0.073 0.000 0.966 253 T CB 0.992 69.828 68.868 -0.053 0.000 0.933 253 T HN 0.555 nan 8.240 nan 0.000 0.442 254 I N 2.777 123.318 120.570 -0.049 0.000 2.433 254 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 254 I C 0.309 176.432 176.117 0.011 0.000 1.001 254 I CA -0.812 60.492 61.300 0.006 0.000 1.119 254 I CB 1.866 39.906 38.000 0.067 0.000 1.289 254 I HN 0.528 nan 8.210 nan 0.000 0.438 255 E N 5.607 125.818 120.200 0.019 0.000 2.242 255 E HA 0.364 4.713 4.350 -0.002 0.000 0.275 255 E C -0.873 175.739 176.600 0.020 0.000 1.002 255 E CA -0.739 55.668 56.400 0.011 0.000 0.841 255 E CB 1.430 31.142 29.700 0.019 0.000 1.109 255 E HN 0.453 nan 8.360 nan 0.000 0.394 256 N N 2.666 121.365 118.700 -0.002 0.000 2.442 256 N HA 0.155 4.894 4.740 -0.002 0.000 0.274 256 N C -0.954 174.654 175.510 0.163 0.000 1.002 256 N CA -0.568 52.496 53.050 0.023 0.000 0.910 256 N CB 1.408 39.813 38.487 -0.137 0.000 1.244 256 N HN 0.148 nan 8.380 nan 0.000 0.492 257 K N 1.725 122.230 120.400 0.175 0.000 2.174 257 K HA 0.268 4.587 4.320 -0.002 0.000 0.275 257 K C 0.378 177.102 176.600 0.208 0.000 1.015 257 K CA -0.372 56.021 56.287 0.177 0.000 0.933 257 K CB 1.767 34.319 32.500 0.086 0.000 1.025 257 K HN 0.293 nan 8.250 nan 0.000 0.463 258 K N 0.996 121.449 120.400 0.088 0.000 2.382 258 K HA 0.072 4.391 4.320 -0.002 0.000 0.275 258 K C -0.094 176.457 176.600 -0.082 0.000 1.009 258 K CA -0.305 55.891 56.287 -0.151 0.000 0.970 258 K CB 0.593 32.966 32.500 -0.212 0.000 0.934 258 K HN 0.219 nan 8.250 nan 0.000 0.479 259 V N 5.992 125.836 119.914 -0.116 0.000 2.599 259 V HA -0.004 4.115 4.120 -0.002 0.000 0.300 259 V C -1.525 174.536 176.094 -0.055 0.000 1.034 259 V CA -1.008 61.254 62.300 -0.063 0.000 1.115 259 V CB 0.013 31.796 31.823 -0.068 0.000 0.934 259 V HN 0.775 nan 8.190 nan 0.000 0.485 260 P HA 0.238 nan 4.420 nan 0.000 0.275 260 P C -0.149 177.135 177.300 -0.027 0.000 1.228 260 P CA -0.191 62.893 63.100 -0.026 0.000 0.786 260 P CB 0.835 32.526 31.700 -0.015 0.000 0.927 261 T N -1.459 113.080 114.554 -0.026 0.000 3.516 261 T HA 0.310 4.659 4.350 -0.002 0.000 0.245 261 T C -1.547 173.142 174.700 -0.018 0.000 1.077 261 T CA -1.165 60.920 62.100 -0.024 0.000 1.222 261 T CB -0.830 68.020 68.868 -0.030 0.000 1.045 261 T HN 0.297 nan 8.240 nan 0.000 0.585 262 P HA 0.355 nan 4.420 nan 0.000 0.272 262 P C -0.381 176.913 177.300 -0.010 0.000 1.230 262 P CA -0.475 62.618 63.100 -0.011 0.000 0.788 262 P CB 1.152 32.847 31.700 -0.009 0.000 0.949 263 K N 0.240 120.635 120.400 -0.009 0.000 2.154 263 K HA 0.276 4.594 4.320 -0.002 0.000 0.264 263 K C -0.313 176.282 176.600 -0.007 0.000 1.008 263 K CA -0.853 55.429 56.287 -0.008 0.000 0.937 263 K CB 0.759 33.255 32.500 -0.007 0.000 1.002 263 K HN 0.169 nan 8.250 nan 0.000 0.469 264 V N 4.776 124.686 119.914 -0.007 0.000 2.458 264 V HA 0.007 4.126 4.120 -0.002 0.000 0.287 264 V C -1.781 174.310 176.094 -0.005 0.000 1.009 264 V CA -1.110 61.187 62.300 -0.006 0.000 1.091 264 V CB -0.399 31.420 31.823 -0.005 0.000 0.960 264 V HN 0.709 nan 8.190 nan 0.000 0.476 265 P HA 0.278 nan 4.420 nan 0.000 0.274 265 P C -0.270 177.028 177.300 -0.004 0.000 1.231 265 P CA -0.334 62.764 63.100 -0.004 0.000 0.790 265 P CB 0.501 32.199 31.700 -0.004 0.000 0.951 266 S N 1.014 116.712 115.700 -0.003 0.000 2.601 266 S HA 0.344 4.813 4.470 -0.002 0.000 0.271 266 S C 0.433 175.031 174.600 -0.003 0.000 1.305 266 S CA -0.889 57.309 58.200 -0.003 0.000 1.022 266 S CB 1.071 64.270 63.200 -0.003 0.000 0.940 266 S HN 0.520 nan 8.310 nan 0.000 0.525 267 R N 0.000 120.498 120.500 -0.003 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 267 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 267 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535