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 3gl0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFXXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.274 177.584 -0.517 0.000 1.274 2 A CA 0.000 51.751 52.037 -0.477 0.000 0.836 2 A CB 0.000 18.572 19.000 -0.714 0.000 0.831 3 T N 0.080 114.347 114.554 -0.479 0.000 2.749 3 T HA 0.795 5.145 4.350 -0.000 0.000 0.287 3 T C -0.584 173.886 174.700 -0.382 0.000 0.970 3 T CA -0.277 61.632 62.100 -0.319 0.000 0.980 3 T CB 0.004 68.798 68.868 -0.124 0.000 0.924 3 T HN 0.482 nan 8.240 nan 0.000 0.456 4 F N 1.315 121.282 119.950 0.028 0.000 2.611 4 F HA 0.610 5.137 4.527 -0.000 0.000 0.324 4 F C -0.206 175.620 175.800 0.044 0.000 1.061 4 F CA -1.731 56.280 58.000 0.018 0.000 0.954 4 F CB 1.926 40.868 39.000 -0.096 0.000 1.301 4 F HN 0.333 nan 8.300 nan 0.000 0.482 5 V N 2.958 123.058 119.914 0.311 0.000 2.304 5 V HA 0.302 4.422 4.120 -0.000 0.000 0.262 5 V C 0.868 177.047 176.094 0.143 0.000 1.061 5 V CA -0.342 62.084 62.300 0.209 0.000 0.872 5 V CB 0.512 32.479 31.823 0.241 0.000 1.077 5 V HN 0.687 nan 8.190 nan 0.000 0.480 6 R N 2.081 122.600 120.500 0.033 0.000 2.161 6 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 6 R C 0.290 176.370 176.300 -0.367 0.000 1.055 6 R CA 0.392 56.431 56.100 -0.102 0.000 0.996 6 R CB 0.115 30.375 30.300 -0.065 0.000 0.901 6 R HN 0.525 nan 8.270 nan 0.000 0.456 7 N N 1.314 119.811 118.700 -0.337 0.000 3.124 7 N HA 0.233 4.973 4.740 -0.000 0.000 0.284 7 N C -1.037 173.939 175.510 -0.890 0.000 1.209 7 N CA 0.169 52.839 53.050 -0.633 0.000 1.149 7 N CB 1.128 39.589 38.487 -0.044 0.000 1.434 7 N HN 0.204 nan 8.380 nan 0.000 0.529 8 A N 0.195 122.151 122.820 -1.441 0.000 2.608 8 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 8 A C -1.674 175.461 177.584 -0.748 0.000 1.066 8 A CA -0.886 50.652 52.037 -0.831 0.000 0.676 8 A CB 0.733 19.480 19.000 -0.423 0.000 1.277 8 A HN 0.332 nan 8.150 nan 0.000 0.413 9 W N 0.200 121.425 121.300 -0.126 0.000 2.315 9 W HA 0.625 5.285 4.660 -0.000 0.000 0.316 9 W C -0.687 175.822 176.519 -0.017 0.000 1.211 9 W CA 0.608 58.043 57.345 0.150 0.000 1.201 9 W CB 0.827 30.372 29.460 0.140 0.000 1.184 9 W HN 0.586 nan 8.180 nan 0.000 0.544 10 Y N 0.987 121.620 120.300 0.555 0.000 2.499 10 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 10 Y C -0.011 175.940 175.900 0.085 0.000 0.987 10 Y CA -1.415 56.871 58.100 0.310 0.000 1.044 10 Y CB 1.237 39.740 38.460 0.073 0.000 1.245 10 Y HN -0.070 nan 8.280 nan 0.000 0.461 11 V N 3.110 122.875 119.914 -0.249 0.000 2.479 11 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 11 V C 0.640 176.461 176.094 -0.455 0.000 1.031 11 V CA 0.736 62.584 62.300 -0.754 0.000 1.038 11 V CB 0.602 31.662 31.823 -1.273 0.000 0.981 11 V HN 1.056 nan 8.190 nan 0.000 0.478 12 A N 4.149 126.726 122.820 -0.404 0.000 2.140 12 A HA 0.784 5.104 4.320 -0.000 0.000 0.209 12 A C 0.887 178.309 177.584 -0.270 0.000 1.181 12 A CA 0.776 52.677 52.037 -0.226 0.000 0.824 12 A CB 0.266 19.177 19.000 -0.148 0.000 0.879 12 A HN 1.262 nan 8.150 nan 0.000 0.480 13 A N -1.129 121.392 122.820 -0.499 0.000 2.597 13 A HA 0.583 4.902 4.320 -0.000 0.000 0.292 13 A C -1.158 176.155 177.584 -0.451 0.000 1.057 13 A CA -0.637 51.203 52.037 -0.330 0.000 0.674 13 A CB 0.134 19.013 19.000 -0.202 0.000 1.278 13 A HN 0.238 nan 8.150 nan 0.000 0.416 14 L N 1.646 122.733 121.223 -0.226 0.000 2.371 14 L HA 0.330 4.669 4.340 -0.000 0.000 0.272 14 L C -1.201 175.578 176.870 -0.153 0.000 1.124 14 L CA -1.820 52.901 54.840 -0.199 0.000 0.816 14 L CB 0.912 42.916 42.059 -0.091 0.000 1.129 14 L HN 0.580 nan 8.230 nan 0.000 0.448 15 P HA -0.201 nan 4.420 nan 0.000 0.218 15 P C 0.982 178.240 177.300 -0.071 0.000 1.148 15 P CA 1.212 64.253 63.100 -0.099 0.000 0.822 15 P CB 0.002 31.654 31.700 -0.081 0.000 0.784 16 E N 0.881 121.042 120.200 -0.064 0.000 2.338 16 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 16 E C 1.408 177.981 176.600 -0.046 0.000 1.007 16 E CA 0.966 57.339 56.400 -0.046 0.000 0.849 16 E CB -0.795 28.882 29.700 -0.039 0.000 0.774 16 E HN 0.389 nan 8.360 nan 0.000 0.506 17 E N 0.563 120.726 120.200 -0.062 0.000 2.358 17 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 17 E C 0.518 177.083 176.600 -0.057 0.000 1.010 17 E CA 0.196 56.554 56.400 -0.069 0.000 0.856 17 E CB 0.179 29.817 29.700 -0.104 0.000 0.795 17 E HN 0.268 nan 8.360 nan 0.000 0.504 18 L N 0.472 121.666 121.223 -0.049 0.000 2.344 18 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 18 L C 0.283 177.151 176.870 -0.003 0.000 1.035 18 L CA -0.601 54.224 54.840 -0.025 0.000 0.807 18 L CB 1.639 43.677 42.059 -0.035 0.000 1.237 18 L HN -0.019 nan 8.230 nan 0.000 0.442 19 S N -0.405 115.311 115.700 0.026 0.000 2.757 19 S HA 0.249 4.719 4.470 -0.000 0.000 0.285 19 S C 0.149 174.795 174.600 0.077 0.000 1.196 19 S CA -0.846 57.375 58.200 0.035 0.000 0.856 19 S CB 1.320 64.530 63.200 0.017 0.000 1.212 19 S HN 0.625 nan 8.310 nan 0.000 0.516 20 E N 0.317 120.553 120.200 0.061 0.000 2.418 20 E HA 0.018 4.368 4.350 -0.000 0.000 0.197 20 E C 0.174 176.796 176.600 0.038 0.000 1.026 20 E CA 0.438 56.880 56.400 0.071 0.000 0.862 20 E CB 0.022 29.744 29.700 0.037 0.000 0.799 20 E HN 0.333 nan 8.360 nan 0.000 0.518 21 K N 2.334 122.751 120.400 0.029 0.000 2.284 21 K HA 0.161 4.481 4.320 -0.000 0.000 0.287 21 K C -2.580 174.038 176.600 0.030 0.000 1.081 21 K CA -2.310 53.983 56.287 0.010 0.000 0.910 21 K CB 0.834 33.335 32.500 0.001 0.000 1.088 21 K HN -0.231 nan 8.250 nan 0.000 0.478 22 P HA -0.043 nan 4.420 nan 0.000 0.269 22 P C -1.056 176.262 177.300 0.030 0.000 1.215 22 P CA -0.444 62.695 63.100 0.065 0.000 0.780 22 P CB 0.490 32.202 31.700 0.020 0.000 0.898 23 L N 2.293 123.535 121.223 0.032 0.000 2.296 23 L HA 0.674 5.014 4.340 -0.000 0.000 0.286 23 L C 0.105 176.961 176.870 -0.023 0.000 1.023 23 L CA -0.214 54.615 54.840 -0.020 0.000 0.812 23 L CB 0.961 42.986 42.059 -0.056 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 G N 4.661 113.440 108.800 -0.035 0.000 2.322 24 G HA2 0.597 4.557 3.960 -0.000 0.000 0.309 24 G HA3 0.597 4.557 3.960 -0.000 0.000 0.309 24 G C -0.932 173.930 174.900 -0.063 0.000 1.121 24 G CA -0.524 44.554 45.100 -0.037 0.000 0.886 24 G HN 0.761 nan 8.290 nan 0.000 0.447 25 R N 1.312 121.767 120.500 -0.076 0.000 2.584 25 R HA 0.467 4.807 4.340 -0.000 0.000 0.276 25 R C -0.996 175.269 176.300 -0.058 0.000 1.046 25 R CA -0.535 55.513 56.100 -0.087 0.000 0.906 25 R CB 1.753 31.930 30.300 -0.204 0.000 1.215 25 R HN 0.468 nan 8.270 nan 0.000 0.449 26 T N 5.411 119.987 114.554 0.037 0.000 2.767 26 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 26 T C -0.141 174.591 174.700 0.054 0.000 0.963 26 T CA -0.446 61.661 62.100 0.011 0.000 1.019 26 T CB 0.402 69.282 68.868 0.021 0.000 0.923 26 T HN 0.502 nan 8.240 nan 0.000 0.468 27 I N 1.247 121.742 120.570 -0.125 0.000 2.466 27 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 27 I C -0.550 175.299 176.117 -0.446 0.000 1.026 27 I CA -1.351 59.809 61.300 -0.233 0.000 1.078 27 I CB 1.220 39.079 38.000 -0.235 0.000 1.249 27 I HN 0.471 nan 8.210 nan 0.000 0.429 28 L N 5.931 126.717 121.223 -0.728 0.000 3.660 28 L HA -0.246 4.094 4.340 -0.000 0.000 0.440 28 L C 0.307 176.828 176.870 -0.582 0.000 1.262 28 L CA 1.090 55.190 54.840 -1.233 0.000 0.837 28 L CB -2.013 39.396 42.059 -1.085 0.000 1.689 28 L HN 0.936 nan 8.230 nan 0.000 0.890 29 D N -1.817 118.404 120.400 -0.298 0.000 2.983 29 D HA -0.171 4.469 4.640 -0.000 0.000 0.225 29 D C 0.355 176.616 176.300 -0.065 0.000 1.174 29 D CA 1.651 55.618 54.000 -0.054 0.000 0.831 29 D CB -0.744 40.129 40.800 0.121 0.000 1.104 29 D HN 0.613 nan 8.370 nan 0.000 0.421 30 T N 1.541 116.014 114.554 -0.135 0.000 2.809 30 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 30 T C -2.421 172.192 174.700 -0.145 0.000 1.015 30 T CA -1.171 60.857 62.100 -0.119 0.000 0.954 30 T CB 2.769 71.538 68.868 -0.165 0.000 0.950 30 T HN -0.094 nan 8.240 nan 0.000 0.450 31 P HA 0.360 nan 4.420 nan 0.000 0.282 31 P C -0.876 176.364 177.300 -0.099 0.000 1.262 31 P CA -0.418 62.636 63.100 -0.077 0.000 0.773 31 P CB 0.896 32.574 31.700 -0.037 0.000 0.879 32 L N 2.600 123.749 121.223 -0.123 0.000 2.342 32 L HA 0.722 5.061 4.340 -0.000 0.000 0.271 32 L C 0.413 177.258 176.870 -0.041 0.000 1.008 32 L CA -1.151 53.613 54.840 -0.128 0.000 0.818 32 L CB 2.101 44.024 42.059 -0.227 0.000 1.296 32 L HN 0.310 nan 8.230 nan 0.000 0.427 33 A N 4.180 127.015 122.820 0.025 0.000 2.256 33 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 33 A C -0.746 176.938 177.584 0.166 0.000 1.318 33 A CA -0.377 51.716 52.037 0.094 0.000 0.894 33 A CB 0.246 19.320 19.000 0.124 0.000 1.165 33 A HN 0.618 nan 8.150 nan 0.000 0.525 34 L N 3.708 125.003 121.223 0.119 0.000 2.296 34 L HA 0.735 5.075 4.340 -0.000 0.000 0.286 34 L C -0.509 176.468 176.870 0.180 0.000 1.023 34 L CA -0.740 54.141 54.840 0.068 0.000 0.812 34 L CB 0.981 43.023 42.059 -0.030 0.000 1.223 34 L HN 0.827 nan 8.230 nan 0.000 0.421 35 Y N 0.601 120.904 120.300 0.004 0.000 2.638 35 Y HA 0.632 5.182 4.550 -0.000 0.000 0.335 35 Y C -1.055 174.852 175.900 0.012 0.000 1.155 35 Y CA -1.416 56.688 58.100 0.006 0.000 1.046 35 Y CB 1.410 39.883 38.460 0.021 0.000 1.303 35 Y HN 0.395 nan 8.280 nan 0.000 0.460 36 R N 2.293 122.863 120.500 0.118 0.000 2.294 36 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 36 R C -0.843 175.540 176.300 0.139 0.000 0.984 36 R CA -0.461 55.663 56.100 0.040 0.000 0.861 36 R CB 1.181 31.496 30.300 0.026 0.000 1.104 36 R HN 0.930 nan 8.270 nan 0.000 0.451 37 Q N 3.951 123.804 119.800 0.087 0.000 2.471 37 Q HA 0.111 4.451 4.340 -0.000 0.000 0.223 37 Q C -1.622 174.417 176.000 0.066 0.000 1.045 37 Q CA -1.653 54.228 55.803 0.130 0.000 0.956 37 Q CB 0.656 29.456 28.738 0.103 0.000 1.249 37 Q HN 0.443 nan 8.270 nan 0.000 0.549 38 P HA -0.186 nan 4.420 nan 0.000 0.218 38 P C 0.227 177.533 177.300 0.011 0.000 1.148 38 P CA 1.371 64.480 63.100 0.016 0.000 0.822 38 P CB 0.070 31.765 31.700 -0.009 0.000 0.784 39 D N -1.839 118.569 120.400 0.013 0.000 2.349 39 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 39 D C 1.421 177.726 176.300 0.007 0.000 1.029 39 D CA 0.726 54.732 54.000 0.009 0.000 0.879 39 D CB -0.867 39.940 40.800 0.012 0.000 0.906 39 D HN 0.251 nan 8.370 nan 0.000 0.528 40 G N -0.699 108.106 108.800 0.009 0.000 2.176 40 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 40 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 40 G C 0.113 175.008 174.900 -0.008 0.000 0.986 40 G CA 0.087 45.188 45.100 0.002 0.000 0.643 40 G HN 0.368 nan 8.290 nan 0.000 0.522 41 V N 1.621 121.531 119.914 -0.008 0.000 2.530 41 V HA 0.482 4.601 4.120 -0.000 0.000 0.282 41 V C 1.118 177.178 176.094 -0.058 0.000 1.048 41 V CA -0.530 61.758 62.300 -0.021 0.000 0.997 41 V CB 1.684 33.502 31.823 -0.008 0.000 0.987 41 V HN 0.245 nan 8.190 nan 0.000 0.477 42 V N 4.585 124.455 119.914 -0.073 0.000 2.583 42 V HA 0.632 4.751 4.120 -0.000 0.000 0.287 42 V C 0.576 176.557 176.094 -0.188 0.000 1.051 42 V CA -0.073 62.144 62.300 -0.139 0.000 1.010 42 V CB 1.326 33.093 31.823 -0.093 0.000 0.988 42 V HN 1.034 nan 8.190 nan 0.000 0.478 43 A N 3.898 126.472 122.820 -0.411 0.000 2.355 43 A HA 0.938 5.258 4.320 -0.000 0.000 0.324 43 A C -0.234 177.164 177.584 -0.310 0.000 1.117 43 A CA -0.389 51.410 52.037 -0.398 0.000 0.785 43 A CB 1.688 20.313 19.000 -0.625 0.000 1.254 43 A HN 1.366 nan 8.150 nan 0.000 0.453 44 A N 2.178 124.968 122.820 -0.049 0.000 2.410 44 A HA 0.644 4.964 4.320 -0.000 0.000 0.289 44 A C -0.885 176.837 177.584 0.230 0.000 1.200 44 A CA -0.249 51.828 52.037 0.067 0.000 0.751 44 A CB 0.249 19.302 19.000 0.088 0.000 1.161 44 A HN 0.745 nan 8.150 nan 0.000 0.459 45 L N 1.964 123.320 121.223 0.221 0.000 2.330 45 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 45 L C -0.170 176.845 176.870 0.242 0.000 1.013 45 L CA -1.259 53.731 54.840 0.250 0.000 0.816 45 L CB 1.691 43.849 42.059 0.166 0.000 1.287 45 L HN 0.665 nan 8.230 nan 0.000 0.435 46 L N 1.773 123.188 121.223 0.320 0.000 2.559 46 L HA -0.023 4.317 4.340 -0.000 0.000 0.274 46 L C 0.462 177.379 176.870 0.079 0.000 1.205 46 L CA 0.536 55.524 54.840 0.247 0.000 0.907 46 L CB 0.022 42.220 42.059 0.232 0.000 1.153 46 L HN 0.496 nan 8.230 nan 0.000 0.490 47 D N 5.836 126.263 120.400 0.044 0.000 3.085 47 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 47 D C -0.604 175.714 176.300 0.030 0.000 1.232 47 D CA 0.322 54.336 54.000 0.023 0.000 0.913 47 D CB -0.576 40.228 40.800 0.008 0.000 1.108 47 D HN 0.446 nan 8.370 nan 0.000 0.468 48 I N 1.014 121.606 120.570 0.036 0.000 2.540 48 I HA 0.091 4.261 4.170 -0.000 0.000 0.280 48 I C -0.236 175.954 176.117 0.122 0.000 1.083 48 I CA -0.951 60.401 61.300 0.086 0.000 1.080 48 I CB 1.540 39.561 38.000 0.036 0.000 1.205 48 I HN 0.019 nan 8.210 nan 0.000 0.459 49 C N 8.164 127.566 119.300 0.170 0.000 2.596 49 C HA 0.124 4.584 4.460 -0.000 0.000 0.414 49 C C -0.787 174.380 174.990 0.295 0.000 1.396 49 C CA -0.695 58.434 59.018 0.185 0.000 1.698 49 C CB 0.330 28.247 27.740 0.294 0.000 2.572 49 C HN 0.593 nan 8.230 nan 0.000 0.604 50 P HA -0.112 nan 4.420 nan 0.000 0.225 50 P C 1.200 178.650 177.300 0.251 0.000 1.148 50 P CA 1.341 64.615 63.100 0.290 0.000 0.779 50 P CB -0.269 31.580 31.700 0.247 0.000 0.780 51 H N 0.363 119.509 119.070 0.127 0.000 2.265 51 H HA 0.103 4.658 4.556 -0.000 0.000 0.305 51 H C 0.901 176.094 175.328 -0.225 0.000 1.054 51 H CA 0.925 56.972 56.048 -0.003 0.000 1.296 51 H CB 0.412 30.212 29.762 0.064 0.000 1.395 51 H HN -0.192 nan 8.280 nan 0.000 0.502 52 R N -0.684 119.554 120.500 -0.435 0.000 2.590 52 R HA 0.053 4.393 4.340 -0.000 0.000 0.410 52 R C -0.665 175.460 176.300 -0.290 0.000 1.010 52 R CA -0.216 55.493 56.100 -0.652 0.000 1.155 52 R CB 0.571 30.573 30.300 -0.497 0.000 1.455 52 R HN 0.385 nan 8.270 nan 0.000 0.567 53 F N -1.280 118.733 119.950 0.105 0.000 2.482 53 F HA -0.208 4.319 4.527 -0.000 0.000 0.321 53 F C 0.663 176.509 175.800 0.077 0.000 0.626 53 F CA -0.195 57.852 58.000 0.078 0.000 1.642 53 F CB -2.301 36.728 39.000 0.048 0.000 2.098 53 F HN 0.077 nan 8.300 nan 0.000 0.295 54 A N 1.488 124.465 122.820 0.262 0.000 2.466 54 A HA 0.469 4.789 4.320 -0.000 0.000 0.238 54 A C -1.735 175.919 177.584 0.115 0.000 1.074 54 A CA -0.568 51.560 52.037 0.151 0.000 0.774 54 A CB -0.258 18.848 19.000 0.177 0.000 1.015 54 A HN 0.041 nan 8.150 nan 0.000 0.498 55 P HA 0.135 nan 4.420 nan 0.000 0.274 55 P C 0.643 177.969 177.300 0.044 0.000 1.291 55 P CA 0.037 63.158 63.100 0.036 0.000 0.815 55 P CB 0.373 32.076 31.700 0.004 0.000 0.897 56 L N 2.678 123.931 121.223 0.051 0.000 2.127 56 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 56 L C 2.452 179.336 176.870 0.022 0.000 1.089 56 L CA 2.067 56.937 54.840 0.049 0.000 0.757 56 L CB -1.036 41.032 42.059 0.014 0.000 0.899 56 L HN 0.364 nan 8.230 nan 0.000 0.434 57 S N -1.682 114.028 115.700 0.017 0.000 2.507 57 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 57 S C 1.236 175.833 174.600 -0.005 0.000 0.988 57 S CA 0.991 59.196 58.200 0.008 0.000 0.944 57 S CB -0.271 62.934 63.200 0.009 0.000 0.762 57 S HN 0.367 nan 8.310 nan 0.000 0.526 58 D N 1.608 122.007 120.400 -0.002 0.000 2.339 58 D HA 0.309 4.949 4.640 -0.000 0.000 0.217 58 D C 0.964 177.262 176.300 -0.005 0.000 1.050 58 D CA 0.268 54.263 54.000 -0.009 0.000 0.856 58 D CB 0.177 40.966 40.800 -0.017 0.000 0.922 58 D HN 0.537 nan 8.370 nan 0.000 0.518 59 G N 0.359 109.159 108.800 -0.001 0.000 2.568 59 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 59 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 59 G C 0.062 174.946 174.900 -0.027 0.000 1.347 59 G CA -0.582 44.520 45.100 0.003 0.000 1.039 59 G HN 0.177 nan 8.290 nan 0.000 0.523 60 I N -2.955 117.599 120.570 -0.026 0.000 3.108 60 I HA 0.614 4.784 4.170 -0.000 0.000 0.312 60 I C -0.674 175.405 176.117 -0.064 0.000 1.095 60 I CA -1.342 59.930 61.300 -0.046 0.000 1.000 60 I CB 2.064 40.049 38.000 -0.024 0.000 1.229 60 I HN 0.211 nan 8.210 nan 0.000 0.454 61 L N 3.114 124.293 121.223 -0.074 0.000 2.331 61 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 61 L C -0.607 176.240 176.870 -0.038 0.000 1.106 61 L CA -0.745 54.055 54.840 -0.067 0.000 0.824 61 L CB 1.414 43.436 42.059 -0.061 0.000 1.142 61 L HN 0.379 nan 8.230 nan 0.000 0.443 62 V N 3.309 123.209 119.914 -0.023 0.000 2.407 62 V HA 0.194 4.314 4.120 -0.000 0.000 0.291 62 V C 0.403 176.453 176.094 -0.073 0.000 1.018 62 V CA -0.571 61.710 62.300 -0.032 0.000 0.842 62 V CB 1.261 33.076 31.823 -0.014 0.000 0.996 62 V HN 0.940 nan 8.190 nan 0.000 0.426 63 N N 4.256 122.889 118.700 -0.112 0.000 2.716 63 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 63 N C 1.061 176.314 175.510 -0.429 0.000 1.033 63 N CA 1.828 54.758 53.050 -0.201 0.000 0.727 63 N CB -0.987 37.408 38.487 -0.153 0.000 0.950 63 N HN 1.624 nan 8.380 nan 0.000 0.541 64 G N -1.616 107.027 108.800 -0.262 0.000 2.184 64 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 64 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 64 G C -0.125 174.685 174.900 -0.151 0.000 0.975 64 G CA 0.655 45.627 45.100 -0.213 0.000 0.642 64 G HN 0.839 nan 8.290 nan 0.000 0.536 65 H N -1.109 117.989 119.070 0.047 0.000 2.466 65 H HA 0.560 5.116 4.556 -0.000 0.000 0.338 65 H C -0.103 175.225 175.328 0.000 0.000 1.091 65 H CA -1.226 54.860 56.048 0.063 0.000 1.207 65 H CB 1.976 31.763 29.762 0.041 0.000 1.466 65 H HN 0.156 nan 8.280 nan 0.000 0.493 66 L N 3.102 124.388 121.223 0.105 0.000 2.418 66 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 66 L C 0.030 176.988 176.870 0.147 0.000 1.135 66 L CA 0.282 55.091 54.840 -0.052 0.000 0.870 66 L CB 0.527 42.438 42.059 -0.247 0.000 1.154 66 L HN 0.664 nan 8.230 nan 0.000 0.462 67 Q N 5.213 125.063 119.800 0.084 0.000 2.290 67 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 67 Q C -0.715 175.378 176.000 0.155 0.000 0.941 67 Q CA -0.693 55.180 55.803 0.117 0.000 0.912 67 Q CB 1.222 29.998 28.738 0.064 0.000 1.244 67 Q HN 0.869 nan 8.270 nan 0.000 0.441 68 C N 6.973 126.421 119.300 0.248 0.000 2.634 68 C HA 0.192 4.652 4.460 -0.000 0.000 0.418 68 C C -1.032 174.059 174.990 0.169 0.000 1.373 68 C CA -1.313 57.857 59.018 0.253 0.000 1.756 68 C CB 0.170 28.130 27.740 0.366 0.000 2.589 68 C HN 0.775 nan 8.230 nan 0.000 0.602 69 P HA -0.077 nan 4.420 nan 0.000 0.233 69 P C 1.031 178.399 177.300 0.113 0.000 1.167 69 P CA 1.406 64.557 63.100 0.085 0.000 0.770 69 P CB -0.072 31.650 31.700 0.036 0.000 0.837 70 Y N 0.599 120.854 120.300 -0.076 0.000 2.163 70 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 70 Y C 1.377 176.997 175.900 -0.467 0.000 1.112 70 Y CA 1.026 58.935 58.100 -0.318 0.000 1.104 70 Y CB 0.185 38.416 38.460 -0.382 0.000 1.016 70 Y HN 0.046 nan 8.280 nan 0.000 0.497 71 H N -1.678 117.529 119.070 0.228 0.000 2.916 71 H HA 0.308 4.864 4.556 -0.000 0.000 0.262 71 H C 0.823 176.288 175.328 0.227 0.000 1.178 71 H CA 0.366 56.518 56.048 0.173 0.000 1.090 71 H CB 1.072 30.854 29.762 0.034 0.000 1.657 71 H HN 0.458 nan 8.280 nan 0.000 0.601 72 G N 1.216 110.154 108.800 0.229 0.000 2.143 72 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 72 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 72 G C 0.100 175.047 174.900 0.079 0.000 0.991 72 G CA -0.125 45.059 45.100 0.141 0.000 0.689 72 G HN 0.308 nan 8.290 nan 0.000 0.522 73 L N 0.033 121.298 121.223 0.070 0.000 2.514 73 L HA 0.319 4.659 4.340 -0.000 0.000 0.280 73 L C 0.804 177.502 176.870 -0.286 0.000 1.223 73 L CA 0.633 55.382 54.840 -0.151 0.000 0.864 73 L CB 0.357 42.324 42.059 -0.154 0.000 1.118 73 L HN 0.331 nan 8.230 nan 0.000 0.494 74 E N 2.233 122.141 120.200 -0.486 0.000 2.256 74 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 74 E C -1.512 174.665 176.600 -0.705 0.000 0.892 74 E CA -0.574 55.609 56.400 -0.363 0.000 0.775 74 E CB 2.137 31.792 29.700 -0.074 0.000 1.207 74 E HN 0.202 nan 8.360 nan 0.000 0.420 75 F N 1.077 121.063 119.950 0.060 0.000 2.576 75 F HA 0.254 4.781 4.527 -0.000 0.000 0.313 75 F C 0.154 176.007 175.800 0.089 0.000 1.078 75 F CA -1.093 56.941 58.000 0.056 0.000 0.921 75 F CB 1.424 40.487 39.000 0.104 0.000 1.232 75 F HN 0.407 nan 8.300 nan 0.000 0.459 76 D N 0.175 120.707 120.400 0.221 0.000 2.506 76 D HA 0.348 4.988 4.640 -0.000 0.000 0.272 76 D C 1.225 177.706 176.300 0.302 0.000 1.214 76 D CA -0.600 53.553 54.000 0.254 0.000 1.067 76 D CB 0.603 41.471 40.800 0.113 0.000 1.117 76 D HN 0.592 nan 8.370 nan 0.000 0.578 77 G N -1.729 107.225 108.800 0.257 0.000 2.598 77 G HA2 0.072 4.032 3.960 -0.000 0.000 0.215 77 G HA3 0.072 4.032 3.960 -0.000 0.000 0.215 77 G C 1.191 176.169 174.900 0.131 0.000 1.131 77 G CA 0.289 45.501 45.100 0.187 0.000 0.785 77 G HN 0.615 nan 8.290 nan 0.000 0.539 78 G N -0.699 108.177 108.800 0.127 0.000 3.042 78 G HA2 0.379 4.339 3.960 -0.000 0.000 0.212 78 G HA3 0.379 4.339 3.960 -0.000 0.000 0.212 78 G C 1.227 176.186 174.900 0.099 0.000 1.166 78 G CA 0.407 45.562 45.100 0.092 0.000 0.767 78 G HN 1.248 nan 8.290 nan 0.000 0.546 79 G N -0.886 108.005 108.800 0.152 0.000 2.176 79 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 79 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 79 G C 0.327 175.375 174.900 0.246 0.000 0.979 79 G CA 0.209 45.407 45.100 0.164 0.000 0.641 79 G HN 0.577 nan 8.290 nan 0.000 0.530 80 Q N 0.078 119.994 119.800 0.195 0.000 2.311 80 Q HA 0.340 4.680 4.340 -0.000 0.000 0.272 80 Q C 0.841 176.954 176.000 0.188 0.000 1.012 80 Q CA -0.073 55.824 55.803 0.157 0.000 0.891 80 Q CB 0.740 29.522 28.738 0.074 0.000 1.201 80 Q HN 0.483 nan 8.270 nan 0.000 0.391 81 C N 4.664 124.056 119.300 0.154 0.000 2.657 81 C HA 0.142 4.602 4.460 -0.000 0.000 0.404 81 C C 1.548 176.449 174.990 -0.148 0.000 1.369 81 C CA -0.165 58.791 59.018 -0.103 0.000 1.665 81 C CB -1.083 26.602 27.740 -0.092 0.000 2.453 81 C HN 0.783 nan 8.230 nan 0.000 0.599 82 V N 2.708 122.479 119.914 -0.239 0.000 3.643 82 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 82 V C 0.207 176.247 176.094 -0.090 0.000 1.351 82 V CA 0.566 62.749 62.300 -0.196 0.000 1.073 82 V CB -0.984 30.618 31.823 -0.368 0.000 0.863 82 V HN 0.941 nan 8.190 nan 0.000 0.436 83 H N 1.079 119.995 119.070 -0.256 0.000 3.087 83 H HA 0.636 5.192 4.556 -0.000 0.000 0.348 83 H C -1.538 173.666 175.328 -0.207 0.000 1.092 83 H CA -0.415 55.518 56.048 -0.192 0.000 1.285 83 H CB 1.642 31.311 29.762 -0.154 0.000 1.875 83 H HN 0.254 nan 8.280 nan 0.000 0.512 84 N N 5.424 123.724 118.700 -0.666 0.000 2.531 84 N HA 0.282 5.022 4.740 -0.000 0.000 0.268 84 N C -2.423 172.649 175.510 -0.729 0.000 1.023 84 N CA -2.320 50.425 53.050 -0.508 0.000 0.896 84 N CB 2.100 40.420 38.487 -0.280 0.000 1.233 84 N HN 0.375 nan 8.380 nan 0.000 0.512 85 P HA 0.041 nan 4.420 nan 0.000 0.247 85 P C -0.687 176.229 177.300 -0.640 0.000 1.225 85 P CA 0.584 63.303 63.100 -0.636 0.000 0.768 85 P CB -0.125 31.305 31.700 -0.449 0.000 1.020 86 H N -0.258 118.693 119.070 -0.200 0.000 2.469 86 H HA 0.430 4.986 4.556 -0.000 0.000 0.342 86 H C 1.484 176.732 175.328 -0.133 0.000 1.115 86 H CA 0.299 56.256 56.048 -0.151 0.000 1.204 86 H CB 1.530 31.183 29.762 -0.181 0.000 1.492 86 H HN 0.109 nan 8.280 nan 0.000 0.499 87 G N 3.342 112.153 108.800 0.019 0.000 2.583 87 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.292 87 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.292 87 G C 1.062 175.939 174.900 -0.038 0.000 1.203 87 G CA 0.658 45.750 45.100 -0.013 0.000 0.987 87 G HN 0.736 nan 8.290 nan 0.000 0.554 88 N N 2.353 121.028 118.700 -0.041 0.000 2.571 88 N HA 0.300 5.040 4.740 -0.000 0.000 0.189 88 N C 1.867 177.337 175.510 -0.066 0.000 1.154 88 N CA 1.785 54.808 53.050 -0.045 0.000 0.907 88 N CB -0.512 37.953 38.487 -0.036 0.000 0.977 88 N HN 2.433 nan 8.380 nan 0.000 0.449 89 G N -1.049 107.694 108.800 -0.095 0.000 2.155 89 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.257 89 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.257 89 G C 0.296 175.120 174.900 -0.126 0.000 0.983 89 G CA 0.312 45.321 45.100 -0.152 0.000 0.676 89 G HN 0.866 nan 8.290 nan 0.000 0.528 90 A N -0.187 122.581 122.820 -0.087 0.000 2.531 90 A HA 0.558 4.878 4.320 -0.000 0.000 0.236 90 A C 0.950 178.488 177.584 -0.077 0.000 1.062 90 A CA 0.654 52.651 52.037 -0.067 0.000 0.760 90 A CB 0.146 19.117 19.000 -0.048 0.000 0.995 90 A HN 0.600 nan 8.150 nan 0.000 0.501 91 R N 2.744 123.208 120.500 -0.060 0.000 2.724 91 R HA 0.268 4.608 4.340 -0.000 0.000 0.284 91 R C -2.518 173.768 176.300 -0.023 0.000 1.481 91 R CA -1.323 54.744 56.100 -0.054 0.000 1.652 91 R CB 0.613 30.874 30.300 -0.066 0.000 1.175 91 R HN 0.641 nan 8.270 nan 0.000 0.613 92 P HA 0.036 nan 4.420 nan 0.000 0.270 92 P C 0.460 177.772 177.300 0.021 0.000 1.223 92 P CA -0.097 63.005 63.100 0.003 0.000 0.785 92 P CB 0.964 32.667 31.700 0.004 0.000 0.923 93 A N 1.550 124.385 122.820 0.026 0.000 2.067 93 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 93 A C 2.121 179.739 177.584 0.056 0.000 1.158 93 A CA 1.677 53.737 52.037 0.038 0.000 0.661 93 A CB -1.398 17.620 19.000 0.030 0.000 0.801 93 A HN 0.669 nan 8.150 nan 0.000 0.452 94 S N -0.220 115.512 115.700 0.054 0.000 2.500 94 S HA 0.001 4.471 4.470 -0.000 0.000 0.239 94 S C 1.465 176.129 174.600 0.106 0.000 0.989 94 S CA 1.097 59.340 58.200 0.072 0.000 0.951 94 S CB -0.547 62.689 63.200 0.060 0.000 0.759 94 S HN 0.498 nan 8.310 nan 0.000 0.523 95 L N 0.733 122.022 121.223 0.110 0.000 2.558 95 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 95 L C 0.178 177.219 176.870 0.284 0.000 1.128 95 L CA -0.214 54.731 54.840 0.174 0.000 0.868 95 L CB -0.602 41.519 42.059 0.103 0.000 1.006 95 L HN 0.230 nan 8.230 nan 0.000 0.454 96 N N 0.489 119.312 118.700 0.205 0.000 2.508 96 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 96 N C -0.410 175.197 175.510 0.162 0.000 1.216 96 N CA 0.065 53.250 53.050 0.225 0.000 0.943 96 N CB 2.211 40.777 38.487 0.132 0.000 1.113 96 N HN -0.210 nan 8.380 nan 0.000 0.447 97 V N 1.313 121.283 119.914 0.094 0.000 2.667 97 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 97 V C 0.297 176.374 176.094 -0.028 0.000 1.048 97 V CA -1.035 61.236 62.300 -0.049 0.000 0.928 97 V CB 1.581 33.199 31.823 -0.342 0.000 1.004 97 V HN 0.661 nan 8.190 nan 0.000 0.444 98 R N 3.176 123.649 120.500 -0.045 0.000 2.538 98 R HA 0.217 4.557 4.340 -0.000 0.000 0.282 98 R C -0.250 175.988 176.300 -0.102 0.000 1.009 98 R CA 0.530 56.555 56.100 -0.126 0.000 1.063 98 R CB 0.391 30.566 30.300 -0.208 0.000 0.945 98 R HN 0.769 nan 8.270 nan 0.000 0.414 99 S N 4.131 119.743 115.700 -0.145 0.000 2.502 99 S HA 0.483 4.953 4.470 -0.000 0.000 0.304 99 S C -1.040 173.486 174.600 -0.124 0.000 1.097 99 S CA -0.729 57.462 58.200 -0.015 0.000 1.045 99 S CB 0.560 63.786 63.200 0.044 0.000 1.019 99 S HN 0.442 nan 8.310 nan 0.000 0.481 100 F N 3.917 123.899 119.950 0.054 0.000 2.397 100 F HA 0.466 4.993 4.527 -0.000 0.000 0.331 100 F C -1.840 174.024 175.800 0.107 0.000 1.090 100 F CA -2.099 55.949 58.000 0.080 0.000 1.065 100 F CB 0.884 39.931 39.000 0.079 0.000 1.184 100 F HN 0.393 nan 8.300 nan 0.000 0.499 101 P HA 0.115 nan 4.420 nan 0.000 0.264 101 P C -1.042 176.523 177.300 0.441 0.000 1.193 101 P CA 0.107 63.374 63.100 0.279 0.000 0.763 101 P CB 0.665 32.464 31.700 0.165 0.000 0.810 102 V N 4.427 124.567 119.914 0.376 0.000 2.709 102 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 102 V C -0.294 175.943 176.094 0.238 0.000 1.062 102 V CA -0.621 61.881 62.300 0.336 0.000 0.901 102 V CB 2.683 34.607 31.823 0.169 0.000 1.003 102 V HN 0.175 nan 8.190 nan 0.000 0.425 103 V N 3.354 123.374 119.914 0.177 0.000 2.569 103 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 103 V C -0.328 175.806 176.094 0.067 0.000 1.044 103 V CA -0.599 61.702 62.300 0.001 0.000 0.874 103 V CB 1.877 33.520 31.823 -0.301 0.000 1.002 103 V HN 0.970 nan 8.190 nan 0.000 0.424 104 E N 5.498 125.715 120.200 0.028 0.000 2.130 104 E HA 0.626 4.976 4.350 -0.000 0.000 0.284 104 E C -0.379 176.239 176.600 0.031 0.000 1.018 104 E CA -0.511 55.905 56.400 0.026 0.000 0.817 104 E CB 0.862 30.556 29.700 -0.010 0.000 1.078 104 E HN 0.622 nan 8.360 nan 0.000 0.396 105 R N 3.722 124.275 120.500 0.088 0.000 2.561 105 R HA 0.135 4.475 4.340 -0.000 0.000 0.266 105 R C -1.208 175.169 176.300 0.129 0.000 1.091 105 R CA -0.374 55.774 56.100 0.081 0.000 0.927 105 R CB 0.969 31.288 30.300 0.033 0.000 1.240 105 R HN 0.573 nan 8.270 nan 0.000 0.449 106 D N 2.710 123.160 120.400 0.084 0.000 2.870 106 D HA -0.223 4.417 4.640 -0.000 0.000 0.228 106 D C -0.010 176.316 176.300 0.042 0.000 1.147 106 D CA 1.562 55.623 54.000 0.101 0.000 0.757 106 D CB -1.095 39.833 40.800 0.213 0.000 1.091 106 D HN 1.018 nan 8.370 nan 0.000 0.429 107 A N -1.369 121.451 122.820 -0.000 0.000 2.822 107 A HA -0.181 4.139 4.320 -0.000 0.000 0.287 107 A C 0.178 177.685 177.584 -0.130 0.000 1.479 107 A CA 1.448 53.455 52.037 -0.049 0.000 0.779 107 A CB -1.707 17.273 19.000 -0.034 0.000 1.022 107 A HN 0.501 nan 8.150 nan 0.000 0.532 108 L N -0.766 120.359 121.223 -0.163 0.000 2.409 108 L HA 0.653 4.992 4.340 -0.000 0.000 0.262 108 L C -0.212 176.455 176.870 -0.338 0.000 0.992 108 L CA -1.158 53.447 54.840 -0.392 0.000 0.817 108 L CB 1.878 43.539 42.059 -0.662 0.000 1.350 108 L HN 0.196 nan 8.230 nan 0.000 0.411 109 I N 1.163 121.466 120.570 -0.444 0.000 2.306 109 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 109 I C -0.831 175.108 176.117 -0.297 0.000 1.036 109 I CA -0.464 60.678 61.300 -0.264 0.000 1.221 109 I CB 0.451 38.323 38.000 -0.213 0.000 1.385 109 I HN 0.497 nan 8.210 nan 0.000 0.472 110 W N 7.013 128.272 121.300 -0.068 0.000 2.417 110 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 110 W C 0.104 176.814 176.519 0.318 0.000 1.121 110 W CA -0.305 57.084 57.345 0.073 0.000 1.208 110 W CB 1.323 30.760 29.460 -0.040 0.000 1.253 110 W HN 0.198 nan 8.180 nan 0.000 0.533 111 I N 2.770 123.744 120.570 0.674 0.000 2.647 111 I HA 0.237 4.407 4.170 -0.000 0.000 0.295 111 I C -0.973 175.469 176.117 0.541 0.000 1.078 111 I CA -1.131 60.506 61.300 0.562 0.000 1.048 111 I CB 2.274 40.410 38.000 0.228 0.000 1.239 111 I HN 0.458 nan 8.210 nan 0.000 0.421 112 W N 8.573 129.907 121.300 0.057 0.000 2.278 112 W HA 0.364 5.024 4.660 -0.000 0.000 0.317 112 W C -2.263 174.280 176.519 0.041 0.000 1.030 112 W CA -1.829 55.349 57.345 -0.278 0.000 1.334 112 W CB 1.764 30.691 29.460 -0.888 0.000 1.215 112 W HN 0.316 nan 8.180 nan 0.000 0.405 113 P HA 0.112 nan 4.420 nan 0.000 0.255 113 P C 0.769 178.081 177.300 0.020 0.000 1.248 113 P CA 0.450 63.595 63.100 0.075 0.000 0.807 113 P CB 0.887 32.501 31.700 -0.143 0.000 1.150 114 G N 0.099 108.728 108.800 -0.286 0.000 2.695 114 G HA2 0.114 4.073 3.960 -0.000 0.000 0.213 114 G HA3 0.114 4.073 3.960 -0.000 0.000 0.213 114 G C -0.781 174.252 174.900 0.220 0.000 1.406 114 G CA -0.232 44.790 45.100 -0.130 0.000 1.049 114 G HN -0.020 nan 8.290 nan 0.000 0.573 115 D N 0.973 121.549 120.400 0.292 0.000 2.389 115 D HA 0.086 4.726 4.640 -0.000 0.000 0.263 115 D C -0.941 175.538 176.300 0.298 0.000 1.255 115 D CA -1.619 52.530 54.000 0.249 0.000 0.914 115 D CB 1.477 42.390 40.800 0.190 0.000 1.116 115 D HN -0.051 nan 8.370 nan 0.000 0.502 116 P HA -0.098 nan 4.420 nan 0.000 0.223 116 P C 0.971 178.198 177.300 -0.122 0.000 1.151 116 P CA 0.658 63.755 63.100 -0.005 0.000 0.787 116 P CB 0.108 31.790 31.700 -0.031 0.000 0.788 117 A N -0.190 122.596 122.820 -0.058 0.000 2.125 117 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 117 A C 2.108 179.608 177.584 -0.140 0.000 1.156 117 A CA 1.028 53.019 52.037 -0.077 0.000 0.671 117 A CB -1.224 17.759 19.000 -0.029 0.000 0.794 117 A HN 0.203 nan 8.150 nan 0.000 0.459 118 L N -1.183 119.923 121.223 -0.194 0.000 2.693 118 L HA 0.244 4.584 4.340 -0.000 0.000 0.235 118 L C 1.045 177.466 176.870 -0.749 0.000 1.127 118 L CA -0.058 54.641 54.840 -0.235 0.000 0.914 118 L CB 0.092 42.195 42.059 0.074 0.000 1.193 118 L HN 0.324 nan 8.230 nan 0.000 0.502 119 A N 0.900 123.015 122.820 -1.174 0.000 2.457 119 A HA 0.165 4.485 4.320 -0.000 0.000 0.298 119 A C -0.537 176.674 177.584 -0.622 0.000 1.288 119 A CA -0.043 50.890 52.037 -1.841 0.000 0.956 119 A CB -0.267 17.721 19.000 -1.686 0.000 1.135 119 A HN 0.138 nan 8.150 nan 0.000 0.535 120 D N 4.369 124.564 120.400 -0.341 0.000 2.392 120 D HA 0.355 4.995 4.640 -0.000 0.000 0.228 120 D C -1.675 174.783 176.300 0.263 0.000 1.074 120 D CA -2.175 51.832 54.000 0.012 0.000 0.838 120 D CB 1.569 42.352 40.800 -0.028 0.000 1.067 120 D HN 0.201 nan 8.370 nan 0.000 0.511 121 P HA -0.003 nan 4.420 nan 0.000 0.225 121 P C 1.267 178.391 177.300 -0.292 0.000 1.148 121 P CA 0.490 63.446 63.100 -0.240 0.000 0.779 121 P CB 0.203 31.765 31.700 -0.230 0.000 0.780 122 G N 0.245 108.968 108.800 -0.128 0.000 2.598 122 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 122 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 122 G C 1.456 176.280 174.900 -0.125 0.000 1.131 122 G CA 0.608 45.632 45.100 -0.127 0.000 0.785 122 G HN 0.379 nan 8.290 nan 0.000 0.539 123 A N -0.039 122.737 122.820 -0.074 0.000 2.238 123 A HA 0.453 4.773 4.320 -0.000 0.000 0.210 123 A C 0.940 178.433 177.584 -0.152 0.000 1.179 123 A CA -0.412 51.620 52.037 -0.008 0.000 0.827 123 A CB -0.023 19.102 19.000 0.208 0.000 0.856 123 A HN 0.303 nan 8.150 nan 0.000 0.488 124 I N 2.727 123.009 120.570 -0.478 0.000 2.598 124 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 124 I C -1.808 173.980 176.117 -0.547 0.000 1.140 124 I CA -1.501 59.286 61.300 -0.854 0.000 1.420 124 I CB 0.666 37.896 38.000 -1.284 0.000 1.387 124 I HN 0.162 nan 8.210 nan 0.000 0.553 125 P HA 0.002 nan 4.420 nan 0.000 0.269 125 P C -0.854 176.447 177.300 0.002 0.000 1.215 125 P CA -0.210 62.806 63.100 -0.140 0.000 0.780 125 P CB 0.509 32.256 31.700 0.078 0.000 0.898 126 D N 0.830 121.186 120.400 -0.073 0.000 2.339 126 D HA 0.169 4.809 4.640 -0.000 0.000 0.241 126 D C -0.967 175.239 176.300 -0.157 0.000 1.183 126 D CA -0.230 53.730 54.000 -0.066 0.000 0.859 126 D CB -0.486 40.240 40.800 -0.124 0.000 1.067 126 D HN 0.147 nan 8.370 nan 0.000 0.484 127 F N 2.297 122.268 119.950 0.035 0.000 2.879 127 F HA 0.331 4.857 4.527 -0.000 0.000 0.354 127 F C 1.893 177.695 175.800 0.002 0.000 1.291 127 F CA -0.746 57.283 58.000 0.047 0.000 1.238 127 F CB 1.119 40.188 39.000 0.115 0.000 1.005 127 F HN 0.582 nan 8.300 nan 0.000 0.508 128 G N 0.005 108.837 108.800 0.054 0.000 2.479 128 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 128 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 128 G C 1.764 176.657 174.900 -0.012 0.000 1.115 128 G CA 1.263 46.376 45.100 0.023 0.000 0.757 128 G HN 0.655 nan 8.290 nan 0.000 0.560 129 C N -0.205 119.041 119.300 -0.090 0.000 2.419 129 C HA 0.149 4.609 4.460 -0.000 0.000 0.281 129 C C 2.585 177.508 174.990 -0.111 0.000 1.336 129 C CA 0.348 59.207 59.018 -0.266 0.000 1.770 129 C CB -1.040 26.372 27.740 -0.546 0.000 1.929 129 C HN 0.432 nan 8.230 nan 0.000 0.509 130 R N 1.291 121.793 120.500 0.003 0.000 2.189 130 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 130 R C 1.621 177.945 176.300 0.040 0.000 1.092 130 R CA 1.649 57.773 56.100 0.041 0.000 0.989 130 R CB -0.122 30.222 30.300 0.073 0.000 0.876 130 R HN 0.724 nan 8.270 nan 0.000 0.457 131 V N -2.982 116.957 119.914 0.041 0.000 3.159 131 V HA 0.217 4.337 4.120 -0.000 0.000 0.333 131 V C -0.351 175.777 176.094 0.056 0.000 1.424 131 V CA -0.652 61.673 62.300 0.041 0.000 1.125 131 V CB 0.523 32.366 31.823 0.032 0.000 1.075 131 V HN -0.123 nan 8.190 nan 0.000 0.482 132 D N 2.303 122.753 120.400 0.083 0.000 2.295 132 D HA 0.370 5.010 4.640 -0.000 0.000 0.248 132 D C -1.552 174.840 176.300 0.153 0.000 1.154 132 D CA -1.918 52.163 54.000 0.136 0.000 0.857 132 D CB 2.336 43.272 40.800 0.226 0.000 1.117 132 D HN 0.118 nan 8.370 nan 0.000 0.468 133 P HA -0.092 nan 4.420 nan 0.000 0.221 133 P C 0.744 178.071 177.300 0.046 0.000 1.145 133 P CA 0.874 64.010 63.100 0.059 0.000 0.795 133 P CB 0.232 31.954 31.700 0.036 0.000 0.775 134 A N -2.931 119.928 122.820 0.065 0.000 2.167 134 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 134 A C 0.418 177.902 177.584 -0.166 0.000 1.151 134 A CA 0.706 52.716 52.037 -0.045 0.000 0.735 134 A CB -0.888 18.078 19.000 -0.057 0.000 0.802 134 A HN 0.142 nan 8.150 nan 0.000 0.467 135 Y N -1.303 118.993 120.300 -0.007 0.000 2.468 135 Y HA 0.590 5.139 4.550 -0.000 0.000 0.342 135 Y C 0.299 176.171 175.900 -0.046 0.000 1.021 135 Y CA -1.062 57.025 58.100 -0.022 0.000 1.079 135 Y CB 1.297 39.772 38.460 0.024 0.000 1.226 135 Y HN 0.134 nan 8.280 nan 0.000 0.460 136 R N 1.197 121.727 120.500 0.051 0.000 2.295 136 R HA 0.492 4.832 4.340 -0.000 0.000 0.324 136 R C -1.449 174.860 176.300 0.015 0.000 0.968 136 R CA -0.265 55.830 56.100 -0.009 0.000 0.837 136 R CB 0.737 30.973 30.300 -0.107 0.000 1.133 136 R HN 0.627 nan 8.270 nan 0.000 0.450 137 T N 5.086 119.656 114.554 0.028 0.000 2.770 137 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 137 T C -0.928 173.784 174.700 0.020 0.000 0.988 137 T CA -0.513 61.608 62.100 0.035 0.000 0.957 137 T CB 1.013 69.906 68.868 0.041 0.000 0.930 137 T HN 0.491 nan 8.240 nan 0.000 0.443 138 V N 0.994 120.927 119.914 0.032 0.000 2.735 138 V HA 1.105 5.225 4.120 -0.000 0.000 0.310 138 V C 0.003 176.143 176.094 0.076 0.000 1.061 138 V CA -0.350 61.976 62.300 0.044 0.000 0.913 138 V CB 1.459 33.311 31.823 0.048 0.000 1.005 138 V HN 1.057 nan 8.190 nan 0.000 0.428 139 G N 1.350 110.182 108.800 0.053 0.000 2.435 139 G HA2 0.899 4.859 3.960 -0.000 0.000 0.296 139 G HA3 0.899 4.859 3.960 -0.000 0.000 0.296 139 G C -0.318 174.501 174.900 -0.135 0.000 1.240 139 G CA 0.280 45.403 45.100 0.038 0.000 0.872 139 G HN 1.983 nan 8.290 nan 0.000 0.480 140 G N -1.966 106.460 108.800 -0.624 0.000 2.356 140 G HA2 0.572 4.532 3.960 -0.000 0.000 0.281 140 G HA3 0.572 4.532 3.960 -0.000 0.000 0.281 140 G C -2.195 172.045 174.900 -1.100 0.000 1.246 140 G CA 0.108 44.835 45.100 -0.622 0.000 0.889 140 G HN 1.658 nan 8.290 nan 0.000 0.486 141 Y N 0.481 120.377 120.300 -0.674 0.000 2.446 141 Y HA 0.714 5.264 4.550 -0.000 0.000 0.345 141 Y C 0.100 175.928 175.900 -0.119 0.000 0.984 141 Y CA -0.149 57.669 58.100 -0.470 0.000 1.058 141 Y CB 2.117 40.433 38.460 -0.239 0.000 1.220 141 Y HN 0.978 nan 8.280 nan 0.000 0.455 142 G N 4.068 112.363 108.800 -0.841 0.000 2.571 142 G HA2 0.261 4.221 3.960 -0.000 0.000 0.304 142 G HA3 0.261 4.221 3.960 -0.000 0.000 0.304 142 G C -2.180 172.192 174.900 -0.881 0.000 1.314 142 G CA -0.752 43.952 45.100 -0.661 0.000 0.975 142 G HN 0.814 nan 8.290 nan 0.000 0.485 143 H N 0.779 119.556 119.070 -0.489 0.000 2.473 143 H HA 0.612 5.168 4.556 -0.000 0.000 0.327 143 H C -1.129 174.149 175.328 -0.082 0.000 1.105 143 H CA -0.263 55.678 56.048 -0.179 0.000 1.280 143 H CB 1.795 31.588 29.762 0.051 0.000 1.450 143 H HN 0.206 nan 8.280 nan 0.000 0.492 144 V N 4.782 124.279 119.914 -0.695 0.000 2.638 144 V HA 0.043 4.162 4.120 -0.000 0.000 0.306 144 V C -0.261 175.580 176.094 -0.422 0.000 1.052 144 V CA -0.981 61.093 62.300 -0.376 0.000 0.885 144 V CB 1.890 33.598 31.823 -0.192 0.000 0.999 144 V HN 0.770 nan 8.190 nan 0.000 0.424 145 D N 3.381 123.668 120.400 -0.189 0.000 2.934 145 D HA 0.278 4.918 4.640 -0.000 0.000 0.237 145 D C 0.037 176.295 176.300 -0.070 0.000 1.158 145 D CA 0.294 54.242 54.000 -0.086 0.000 0.971 145 D CB 0.260 41.066 40.800 0.010 0.000 1.123 145 D HN 0.781 nan 8.370 nan 0.000 0.467 146 C N -0.886 118.357 119.300 -0.095 0.000 2.994 146 C HA 0.508 4.968 4.460 -0.000 0.000 0.304 146 C C 0.292 175.270 174.990 -0.020 0.000 1.273 146 C CA -1.357 57.628 59.018 -0.054 0.000 1.537 146 C CB 1.581 29.281 27.740 -0.067 0.000 2.001 146 C HN 0.303 nan 8.230 nan 0.000 0.471 147 N N 0.923 119.632 118.700 0.015 0.000 2.412 147 N HA -0.049 4.691 4.740 -0.000 0.000 0.254 147 N C 1.030 176.596 175.510 0.093 0.000 1.232 147 N CA 0.637 53.738 53.050 0.086 0.000 0.880 147 N CB 0.481 38.997 38.487 0.048 0.000 1.076 147 N HN 0.989 nan 8.380 nan 0.000 0.458 148 Y N 3.343 123.649 120.300 0.010 0.000 2.256 148 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 148 Y C 1.721 177.633 175.900 0.020 0.000 1.155 148 Y CA 1.019 59.127 58.100 0.012 0.000 1.203 148 Y CB -0.100 38.408 38.460 0.079 0.000 0.980 148 Y HN 0.454 nan 8.280 nan 0.000 0.530 149 K N 0.884 120.943 120.400 -0.568 0.000 2.209 149 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 149 K C 1.911 178.373 176.600 -0.231 0.000 1.048 149 K CA 1.486 57.470 56.287 -0.505 0.000 0.940 149 K CB -0.213 32.005 32.500 -0.469 0.000 0.729 149 K HN 0.449 nan 8.250 nan 0.000 0.451 150 L N 0.550 121.678 121.223 -0.158 0.000 2.093 150 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 150 L C 2.218 179.011 176.870 -0.128 0.000 1.085 150 L CA 0.964 55.731 54.840 -0.122 0.000 0.755 150 L CB -0.248 41.753 42.059 -0.097 0.000 0.904 150 L HN 0.193 nan 8.230 nan 0.000 0.435 151 L N -1.178 119.967 121.223 -0.130 0.000 2.179 151 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 151 L C 2.447 179.255 176.870 -0.102 0.000 1.096 151 L CA 0.327 55.070 54.840 -0.162 0.000 0.779 151 L CB -0.111 41.785 42.059 -0.271 0.000 0.922 151 L HN 0.044 nan 8.230 nan 0.000 0.443 152 V N -0.159 119.720 119.914 -0.058 0.000 2.255 152 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 152 V C 2.131 178.204 176.094 -0.036 0.000 1.051 152 V CA 2.031 64.331 62.300 -0.000 0.000 1.018 152 V CB -0.533 31.283 31.823 -0.012 0.000 0.641 152 V HN 0.444 nan 8.190 nan 0.000 0.445 153 D N 0.043 120.392 120.400 -0.085 0.000 2.116 153 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 153 D C 2.140 178.408 176.300 -0.052 0.000 0.998 153 D CA 1.665 55.618 54.000 -0.077 0.000 0.836 153 D CB -0.605 40.139 40.800 -0.094 0.000 0.951 153 D HN 0.513 nan 8.370 nan 0.000 0.449 154 N N 0.603 119.245 118.700 -0.097 0.000 2.043 154 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 154 N C 2.081 177.593 175.510 0.005 0.000 1.037 154 N CA 0.988 53.930 53.050 -0.180 0.000 0.851 154 N CB -0.205 38.132 38.487 -0.250 0.000 1.027 154 N HN 0.176 nan 8.380 nan 0.000 0.422 155 L N 0.335 121.594 121.223 0.059 0.000 2.109 155 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 155 L C 2.395 179.360 176.870 0.158 0.000 1.086 155 L CA 0.626 55.553 54.840 0.144 0.000 0.760 155 L CB -0.243 41.890 42.059 0.123 0.000 0.910 155 L HN 0.185 nan 8.230 nan 0.000 0.437 156 M N -0.917 118.750 119.600 0.111 0.000 2.557 156 M HA 0.004 4.484 4.480 -0.000 0.000 0.259 156 M C 0.176 176.540 176.300 0.106 0.000 1.086 156 M CA 0.711 56.069 55.300 0.097 0.000 1.096 156 M CB -0.973 31.638 32.600 0.019 0.000 1.424 156 M HN 0.052 nan 8.290 nan 0.000 0.488 157 D N 0.617 121.103 120.400 0.143 0.000 2.432 157 D HA 0.256 4.895 4.640 -0.000 0.000 0.265 157 D C 0.536 177.018 176.300 0.303 0.000 1.160 157 D CA -0.076 54.033 54.000 0.181 0.000 0.911 157 D CB 0.412 41.302 40.800 0.151 0.000 1.052 157 D HN 0.122 nan 8.370 nan 0.000 0.508 158 L N 2.127 123.475 121.223 0.208 0.000 2.552 158 L HA 0.174 4.513 4.340 -0.000 0.000 0.227 158 L C 2.360 179.224 176.870 -0.010 0.000 1.146 158 L CA 0.480 55.380 54.840 0.101 0.000 0.858 158 L CB 0.099 42.222 42.059 0.107 0.000 0.969 158 L HN 0.464 nan 8.230 nan 0.000 0.451 159 G N 0.373 109.260 108.800 0.144 0.000 2.485 159 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 159 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 159 G C 1.423 176.402 174.900 0.133 0.000 1.115 159 G CA 0.983 46.234 45.100 0.252 0.000 0.751 159 G HN 0.656 nan 8.290 nan 0.000 0.567 160 H N 0.077 119.237 119.070 0.150 0.000 2.489 160 H HA 0.141 4.697 4.556 -0.000 0.000 0.295 160 H C 2.435 177.763 175.328 -0.000 0.000 1.082 160 H CA 1.054 57.158 56.048 0.092 0.000 1.295 160 H CB -0.578 29.198 29.762 0.024 0.000 1.380 160 H HN 0.322 nan 8.280 nan 0.000 0.548 161 A N 1.480 123.996 122.820 -0.507 0.000 2.019 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 161 A C 2.386 179.870 177.584 -0.166 0.000 1.164 161 A CA 1.197 53.119 52.037 -0.191 0.000 0.644 161 A CB -0.407 18.612 19.000 0.032 0.000 0.805 161 A HN 0.306 nan 8.150 nan 0.000 0.449 162 Q N -1.497 118.087 119.800 -0.359 0.000 2.197 162 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 162 Q C 1.185 176.659 176.000 -0.876 0.000 0.984 162 Q CA 1.865 57.207 55.803 -0.767 0.000 0.869 162 Q CB -0.231 27.623 28.738 -1.473 0.000 0.906 162 Q HN 0.904 nan 8.270 nan 0.000 0.426 163 Y N -2.551 117.631 120.300 -0.197 0.000 2.697 163 Y HA 0.036 4.586 4.550 -0.000 0.000 0.268 163 Y C 2.202 178.026 175.900 -0.127 0.000 1.092 163 Y CA 0.062 58.076 58.100 -0.142 0.000 1.304 163 Y CB -0.270 38.117 38.460 -0.122 0.000 1.446 163 Y HN -0.264 nan 8.280 nan 0.000 0.491 164 V N 0.534 120.439 119.914 -0.015 0.000 2.380 164 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 164 V C 0.724 176.675 176.094 -0.239 0.000 1.063 164 V CA 2.051 64.234 62.300 -0.195 0.000 1.055 164 V CB -0.605 31.015 31.823 -0.339 0.000 0.657 164 V HN 0.513 nan 8.190 nan 0.000 0.455 165 H N -0.128 118.967 119.070 0.042 0.000 2.467 165 H HA 0.240 4.796 4.556 -0.000 0.000 0.275 165 H C 1.837 177.172 175.328 0.012 0.000 1.131 165 H CA -0.078 55.987 56.048 0.028 0.000 0.989 165 H CB -0.130 29.698 29.762 0.111 0.000 1.696 165 H HN 0.568 nan 8.280 nan 0.000 0.574 166 R N 0.262 120.776 120.500 0.024 0.000 2.127 166 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 166 R C 1.825 178.119 176.300 -0.010 0.000 1.134 166 R CA 1.308 57.376 56.100 -0.054 0.000 0.975 166 R CB -0.324 29.921 30.300 -0.091 0.000 0.865 166 R HN 0.115 nan 8.270 nan 0.000 0.447 167 A N 1.097 123.936 122.820 0.031 0.000 2.015 167 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 167 A C 1.688 179.301 177.584 0.049 0.000 1.163 167 A CA 1.372 53.427 52.037 0.030 0.000 0.646 167 A CB -0.268 18.754 19.000 0.036 0.000 0.806 167 A HN 0.412 nan 8.150 nan 0.000 0.448 168 N N -1.366 117.397 118.700 0.105 0.000 2.454 168 N HA 0.174 4.914 4.740 -0.000 0.000 0.177 168 N C 1.326 176.869 175.510 0.055 0.000 1.049 168 N CA 1.069 54.197 53.050 0.132 0.000 0.887 168 N CB 0.344 39.035 38.487 0.339 0.000 1.095 168 N HN 0.397 nan 8.380 nan 0.000 0.446 169 A N 0.058 122.919 122.820 0.069 0.000 2.419 169 A HA 0.160 4.480 4.320 -0.000 0.000 0.233 169 A C 0.809 178.335 177.584 -0.097 0.000 1.217 169 A CA -0.215 51.816 52.037 -0.010 0.000 0.944 169 A CB 0.337 19.402 19.000 0.109 0.000 1.025 169 A HN 0.137 nan 8.150 nan 0.000 0.524 170 Q N 0.629 120.360 119.800 -0.115 0.000 2.349 170 Q HA 0.296 4.636 4.340 -0.000 0.000 0.287 170 Q C -0.334 175.581 176.000 -0.142 0.000 1.044 170 Q CA 0.854 56.545 55.803 -0.187 0.000 0.918 170 Q CB 0.358 28.997 28.738 -0.166 0.000 1.242 170 Q HN 0.316 nan 8.270 nan 0.000 0.405 171 T N 1.625 116.093 114.554 -0.142 0.000 2.956 171 T HA 0.157 4.507 4.350 -0.000 0.000 0.312 171 T C -0.491 174.193 174.700 -0.027 0.000 1.151 171 T CA -0.819 61.237 62.100 -0.073 0.000 1.024 171 T CB 1.254 70.091 68.868 -0.052 0.000 1.140 171 T HN 0.564 nan 8.240 nan 0.000 0.473 172 D N 2.473 122.861 120.400 -0.019 0.000 2.312 172 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 172 D C 1.949 178.270 176.300 0.034 0.000 0.964 172 D CA 1.070 55.075 54.000 0.008 0.000 0.877 172 D CB 0.064 40.860 40.800 -0.007 0.000 0.924 172 D HN 0.661 nan 8.370 nan 0.000 0.515 173 A N -0.408 122.424 122.820 0.019 0.000 2.206 173 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 173 A C 1.710 179.317 177.584 0.038 0.000 1.158 173 A CA 0.027 52.066 52.037 0.004 0.000 0.761 173 A CB -0.856 18.119 19.000 -0.042 0.000 0.801 173 A HN 0.230 nan 8.150 nan 0.000 0.473 174 F N 1.436 121.345 119.950 -0.069 0.000 2.184 174 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 174 F C 1.598 177.381 175.800 -0.028 0.000 1.076 174 F CA 1.975 59.942 58.000 -0.055 0.000 1.295 174 F CB -0.248 38.709 39.000 -0.070 0.000 1.026 174 F HN 0.306 nan 8.300 nan 0.000 0.494 175 D N -0.102 120.336 120.400 0.064 0.000 2.218 175 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 175 D C 1.887 178.129 176.300 -0.098 0.000 1.007 175 D CA 1.670 55.664 54.000 -0.010 0.000 0.879 175 D CB -0.092 40.717 40.800 0.015 0.000 0.918 175 D HN 0.333 nan 8.370 nan 0.000 0.449 176 R N -1.333 119.100 120.500 -0.112 0.000 2.549 176 R HA 0.183 4.523 4.340 -0.000 0.000 0.344 176 R C -0.452 175.773 176.300 -0.125 0.000 0.979 176 R CA -0.622 55.421 56.100 -0.096 0.000 1.140 176 R CB 0.600 30.861 30.300 -0.064 0.000 1.377 176 R HN -0.005 nan 8.270 nan 0.000 0.541 177 L N 2.804 123.912 121.223 -0.193 0.000 2.954 177 L HA -0.196 4.144 4.340 -0.000 0.000 0.316 177 L C -0.432 176.355 176.870 -0.140 0.000 1.192 177 L CA 1.376 56.087 54.840 -0.215 0.000 0.863 177 L CB 0.029 41.840 42.059 -0.413 0.000 1.198 177 L HN 0.183 nan 8.230 nan 0.000 0.519 178 E N 6.053 126.199 120.200 -0.091 0.000 2.165 178 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 178 E C -0.553 176.035 176.600 -0.020 0.000 0.889 178 E CA -0.805 55.566 56.400 -0.048 0.000 0.756 178 E CB 1.416 31.102 29.700 -0.024 0.000 1.131 178 E HN 0.509 nan 8.360 nan 0.000 0.411 179 R N 1.837 122.328 120.500 -0.016 0.000 2.758 179 R HA 0.578 4.918 4.340 -0.000 0.000 0.265 179 R C -0.603 175.711 176.300 0.022 0.000 1.016 179 R CA -0.883 55.221 56.100 0.006 0.000 1.040 179 R CB 1.630 31.926 30.300 -0.006 0.000 1.152 179 R HN 0.521 nan 8.270 nan 0.000 0.503 180 E N 0.350 120.571 120.200 0.036 0.000 2.537 180 E HA 0.199 4.549 4.350 -0.000 0.000 0.301 180 E C -2.040 174.586 176.600 0.042 0.000 0.990 180 E CA -0.354 56.068 56.400 0.037 0.000 0.828 180 E CB 1.701 31.427 29.700 0.044 0.000 1.243 180 E HN 0.209 nan 8.360 nan 0.000 0.414 181 V N 5.473 125.408 119.914 0.035 0.000 2.495 181 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 181 V C -0.220 175.897 176.094 0.037 0.000 1.031 181 V CA -0.591 61.732 62.300 0.039 0.000 0.871 181 V CB 1.523 33.364 31.823 0.030 0.000 0.988 181 V HN 0.622 nan 8.190 nan 0.000 0.432 182 I N 4.992 125.589 120.570 0.046 0.000 2.378 182 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 182 I C -0.537 175.615 176.117 0.058 0.000 0.992 182 I CA -0.783 60.543 61.300 0.043 0.000 1.154 182 I CB 1.867 39.888 38.000 0.035 0.000 1.315 182 I HN 0.266 nan 8.210 nan 0.000 0.448 183 V N 5.061 125.007 119.914 0.053 0.000 2.435 183 V HA 0.824 4.944 4.120 -0.000 0.000 0.290 183 V C 0.536 176.671 176.094 0.067 0.000 1.030 183 V CA -0.328 62.014 62.300 0.071 0.000 0.881 183 V CB 1.121 32.980 31.823 0.059 0.000 0.983 183 V HN 0.942 nan 8.190 nan 0.000 0.445 184 G N 1.809 110.661 108.800 0.087 0.000 3.176 184 G HA2 0.451 4.411 3.960 -0.000 0.000 0.272 184 G HA3 0.451 4.411 3.960 -0.000 0.000 0.272 184 G C -1.356 173.596 174.900 0.087 0.000 1.349 184 G CA -0.462 44.679 45.100 0.068 0.000 0.953 184 G HN 0.534 nan 8.290 nan 0.000 0.559 185 D N -0.047 120.391 120.400 0.062 0.000 2.374 185 D HA 0.423 5.063 4.640 -0.000 0.000 0.240 185 D C 1.330 177.671 176.300 0.067 0.000 1.229 185 D CA 1.046 55.085 54.000 0.064 0.000 0.895 185 D CB 0.088 40.911 40.800 0.038 0.000 1.046 185 D HN 1.094 nan 8.370 nan 0.000 0.498 186 G N 3.636 112.507 108.800 0.120 0.000 2.168 186 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 186 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 186 G C 0.304 175.210 174.900 0.010 0.000 0.997 186 G CA 0.596 45.752 45.100 0.093 0.000 0.708 186 G HN 0.580 nan 8.290 nan 0.000 0.520 187 E N -0.879 119.417 120.200 0.159 0.000 2.308 187 E HA 0.701 5.051 4.350 -0.000 0.000 0.275 187 E C -0.842 175.944 176.600 0.309 0.000 0.890 187 E CA -0.974 55.531 56.400 0.174 0.000 0.754 187 E CB 1.539 31.271 29.700 0.054 0.000 1.207 187 E HN 0.234 nan 8.360 nan 0.000 0.426 188 I N 2.979 123.806 120.570 0.428 0.000 2.619 188 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 188 I C -0.832 175.426 176.117 0.235 0.000 1.100 188 I CA -0.605 60.867 61.300 0.285 0.000 1.043 188 I CB 2.152 40.291 38.000 0.230 0.000 1.239 188 I HN 0.422 nan 8.210 nan 0.000 0.420 189 Q N 4.716 124.603 119.800 0.145 0.000 2.340 189 Q HA 0.759 5.099 4.340 -0.000 0.000 0.268 189 Q C -0.954 175.107 176.000 0.102 0.000 1.031 189 Q CA -0.942 54.936 55.803 0.125 0.000 0.804 189 Q CB 2.893 31.682 28.738 0.085 0.000 1.286 189 Q HN 0.712 nan 8.270 nan 0.000 0.448 190 A N 3.023 125.910 122.820 0.113 0.000 2.276 190 A HA 0.601 4.921 4.320 -0.000 0.000 0.316 190 A C -1.037 176.613 177.584 0.110 0.000 1.229 190 A CA -0.486 51.609 52.037 0.097 0.000 0.851 190 A CB 0.378 19.436 19.000 0.096 0.000 1.165 190 A HN 0.487 nan 8.150 nan 0.000 0.513 191 L N 2.667 123.949 121.223 0.098 0.000 2.317 191 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 191 L C 0.023 176.961 176.870 0.113 0.000 1.024 191 L CA 0.174 55.087 54.840 0.121 0.000 0.810 191 L CB 1.321 43.445 42.059 0.108 0.000 1.240 191 L HN 0.753 nan 8.230 nan 0.000 0.427 192 M N 3.307 122.991 119.600 0.140 0.000 2.326 192 M HA 0.491 4.971 4.480 -0.000 0.000 0.306 192 M C -0.594 175.772 176.300 0.110 0.000 1.054 192 M CA -0.521 54.836 55.300 0.095 0.000 0.922 192 M CB 2.529 35.176 32.600 0.079 0.000 1.632 192 M HN 0.374 nan 8.290 nan 0.000 0.436 193 K N 2.985 123.405 120.400 0.034 0.000 2.292 193 K HA 0.680 5.000 4.320 -0.000 0.000 0.257 193 K C -1.660 174.850 176.600 -0.151 0.000 0.940 193 K CA -0.606 55.632 56.287 -0.082 0.000 0.811 193 K CB 1.286 33.761 32.500 -0.042 0.000 1.120 193 K HN 0.665 nan 8.250 nan 0.000 0.428 194 I N 6.552 126.975 120.570 -0.245 0.000 2.555 194 I HA 0.252 4.422 4.170 -0.000 0.000 0.275 194 I C -2.264 173.707 176.117 -0.243 0.000 1.082 194 I CA -1.987 59.201 61.300 -0.187 0.000 1.167 194 I CB 1.211 39.135 38.000 -0.127 0.000 1.312 194 I HN 0.380 nan 8.210 nan 0.000 0.493 195 P HA 0.297 nan 4.420 nan 0.000 0.284 195 P C 0.922 178.137 177.300 -0.142 0.000 1.253 195 P CA 0.082 63.062 63.100 -0.200 0.000 0.800 195 P CB 1.707 33.327 31.700 -0.134 0.000 0.961 196 G N 1.778 110.495 108.800 -0.138 0.000 2.267 196 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 196 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 196 G C 0.625 175.478 174.900 -0.077 0.000 0.998 196 G CA 0.183 45.230 45.100 -0.088 0.000 0.620 196 G HN 0.895 nan 8.290 nan 0.000 0.529 197 G N -0.155 108.592 108.800 -0.089 0.000 2.631 197 G HA2 0.553 4.513 3.960 -0.000 0.000 0.271 197 G HA3 0.553 4.513 3.960 -0.000 0.000 0.271 197 G C 0.636 175.495 174.900 -0.068 0.000 1.302 197 G CA 1.110 46.168 45.100 -0.070 0.000 1.002 197 G HN 1.472 nan 8.290 nan 0.000 0.519 198 T N -0.928 113.592 114.554 -0.057 0.000 2.913 198 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 198 T C -2.256 172.402 174.700 -0.070 0.000 1.008 198 T CA -1.392 60.674 62.100 -0.056 0.000 1.067 198 T CB 1.686 70.528 68.868 -0.043 0.000 0.996 198 T HN 0.385 nan 8.240 nan 0.000 0.513 199 P HA 0.188 nan 4.420 nan 0.000 0.271 199 P C 0.343 177.586 177.300 -0.095 0.000 1.216 199 P CA -0.377 62.667 63.100 -0.093 0.000 0.771 199 P CB 0.581 32.229 31.700 -0.085 0.000 0.864 200 S N 1.661 117.288 115.700 -0.122 0.000 2.563 200 S HA -0.013 4.457 4.470 -0.000 0.000 0.269 200 S C 1.513 176.044 174.600 -0.115 0.000 1.364 200 S CA -0.406 57.721 58.200 -0.121 0.000 1.010 200 S CB -0.170 62.938 63.200 -0.154 0.000 0.877 200 S HN 0.225 nan 8.310 nan 0.000 0.549 201 V N 1.642 121.506 119.914 -0.084 0.000 2.324 201 V HA -0.177 3.942 4.120 -0.000 0.000 0.250 201 V C 2.354 178.398 176.094 -0.082 0.000 1.060 201 V CA 2.287 64.553 62.300 -0.057 0.000 1.042 201 V CB -1.049 30.761 31.823 -0.021 0.000 0.650 201 V HN 0.834 nan 8.190 nan 0.000 0.450 202 L N -1.043 120.090 121.223 -0.149 0.000 2.072 202 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 202 L C 2.262 178.888 176.870 -0.406 0.000 1.079 202 L CA 1.880 56.568 54.840 -0.253 0.000 0.752 202 L CB -0.453 41.367 42.059 -0.398 0.000 0.906 202 L HN 0.160 nan 8.230 nan 0.000 0.436 203 M N -0.528 118.810 119.600 -0.436 0.000 2.213 203 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 203 M C 2.359 178.572 176.300 -0.146 0.000 1.062 203 M CA 1.539 56.590 55.300 -0.415 0.000 1.105 203 M CB -1.667 30.753 32.600 -0.300 0.000 1.385 203 M HN 0.438 nan 8.290 nan 0.000 0.417 204 A N 0.080 122.839 122.820 -0.102 0.000 1.969 204 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 204 A C 2.274 179.870 177.584 0.021 0.000 1.169 204 A CA 1.350 53.367 52.037 -0.034 0.000 0.635 204 A CB -0.429 18.551 19.000 -0.034 0.000 0.810 204 A HN 0.456 nan 8.150 nan 0.000 0.445 205 K N -1.359 119.065 120.400 0.041 0.000 2.097 205 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 205 K C 0.225 176.975 176.600 0.250 0.000 1.050 205 K CA 0.384 56.746 56.287 0.125 0.000 0.938 205 K CB -0.231 32.349 32.500 0.133 0.000 0.718 205 K HN 0.380 nan 8.250 nan 0.000 0.442 214 V N -1.191 118.685 119.914 -0.063 0.000 3.001 214 V HA 0.775 4.894 4.120 -0.000 0.000 0.314 214 V C -0.874 175.132 176.094 -0.147 0.000 1.099 214 V CA -0.535 61.717 62.300 -0.080 0.000 0.989 214 V CB 2.620 34.398 31.823 -0.075 0.000 1.040 214 V HN 0.477 nan 8.190 nan 0.000 0.434 215 D N 2.103 122.377 120.400 -0.211 0.000 2.193 215 D HA 0.773 5.413 4.640 -0.000 0.000 0.249 215 D C -0.126 175.771 176.300 -0.671 0.000 1.034 215 D CA 0.272 53.986 54.000 -0.476 0.000 0.902 215 D CB 1.965 42.401 40.800 -0.606 0.000 1.182 215 D HN 1.153 nan 8.370 nan 0.000 0.436 216 A N 2.024 124.388 122.820 -0.759 0.000 2.435 216 A HA 0.673 4.993 4.320 -0.000 0.000 0.304 216 A C -1.481 175.754 177.584 -0.581 0.000 1.064 216 A CA -0.846 50.883 52.037 -0.514 0.000 0.727 216 A CB 1.775 20.636 19.000 -0.232 0.000 1.284 216 A HN 0.478 nan 8.150 nan 0.000 0.415 217 W N 1.673 123.013 121.300 0.066 0.000 2.683 217 W HA 0.363 5.023 4.660 -0.000 0.000 0.329 217 W C -1.173 175.417 176.519 0.118 0.000 1.037 217 W CA -0.894 56.527 57.345 0.126 0.000 1.232 217 W CB 2.072 31.681 29.460 0.248 0.000 1.390 217 W HN 0.666 nan 8.180 nan 0.000 0.465 218 N N 2.915 121.785 118.700 0.283 0.000 2.564 218 N HA 0.207 4.947 4.740 -0.000 0.000 0.248 218 N C -0.892 174.774 175.510 0.260 0.000 0.986 218 N CA -0.299 52.891 53.050 0.233 0.000 0.921 218 N CB 1.303 39.870 38.487 0.134 0.000 1.136 218 N HN 0.212 nan 8.380 nan 0.000 0.509 219 D N 1.165 121.761 120.400 0.328 0.000 2.252 219 D HA 0.485 5.125 4.640 -0.000 0.000 0.245 219 D C -0.120 176.329 176.300 0.248 0.000 1.009 219 D CA -0.259 53.900 54.000 0.266 0.000 0.870 219 D CB 2.341 43.291 40.800 0.249 0.000 1.251 219 D HN 0.324 nan 8.370 nan 0.000 0.460 220 I N 0.400 121.091 120.570 0.202 0.000 2.569 220 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 220 I C -1.097 175.141 176.117 0.200 0.000 1.088 220 I CA -0.802 60.627 61.300 0.215 0.000 1.047 220 I CB 1.796 39.927 38.000 0.218 0.000 1.237 220 I HN 0.092 nan 8.210 nan 0.000 0.421 221 R N 6.663 127.286 120.500 0.204 0.000 2.387 221 R HA 0.293 4.633 4.340 -0.000 0.000 0.314 221 R C -2.099 174.367 176.300 0.277 0.000 0.958 221 R CA -0.544 55.669 56.100 0.188 0.000 0.846 221 R CB 1.265 31.612 30.300 0.078 0.000 1.147 221 R HN 0.714 nan 8.270 nan 0.000 0.447 222 W N 5.204 126.570 121.300 0.110 0.000 2.478 222 W HA 0.399 5.059 4.660 -0.000 0.000 0.318 222 W C -1.362 175.228 176.519 0.119 0.000 1.062 222 W CA -0.501 56.928 57.345 0.140 0.000 1.210 222 W CB 1.137 30.671 29.460 0.124 0.000 1.325 222 W HN 0.609 nan 8.180 nan 0.000 0.496 223 N N 4.416 122.717 118.700 -0.666 0.000 2.314 223 N HA 0.267 5.007 4.740 -0.000 0.000 0.304 223 N C -0.963 173.655 175.510 -1.487 0.000 1.073 223 N CA -1.060 51.414 53.050 -0.960 0.000 0.822 223 N CB 1.617 39.883 38.487 -0.368 0.000 1.280 223 N HN 0.393 nan 8.380 nan 0.000 0.489 224 K N -0.051 119.505 120.400 -1.407 0.000 2.469 224 K HA 0.053 4.373 4.320 -0.000 0.000 0.274 224 K C 0.081 176.528 176.600 -0.256 0.000 0.983 224 K CA -0.342 55.568 56.287 -0.628 0.000 0.974 224 K CB 0.449 32.850 32.500 -0.165 0.000 0.913 224 K HN 0.189 nan 8.250 nan 0.000 0.493 225 V N 1.212 121.086 119.914 -0.067 0.000 2.500 225 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 225 V C 0.972 177.353 176.094 0.477 0.000 1.039 225 V CA 1.766 64.194 62.300 0.213 0.000 1.053 225 V CB -0.111 31.848 31.823 0.227 0.000 0.695 225 V HN 1.026 nan 8.190 nan 0.000 0.463 226 S N -0.841 115.075 115.700 0.360 0.000 2.686 226 S HA 0.670 5.140 4.470 -0.000 0.000 0.223 226 S C -0.313 174.529 174.600 0.403 0.000 0.885 226 S CA 0.087 58.608 58.200 0.534 0.000 1.115 226 S CB 0.622 64.230 63.200 0.680 0.000 1.459 226 S HN 0.461 nan 8.310 nan 0.000 0.444 227 A N 2.035 125.017 122.820 0.270 0.000 2.291 227 A HA 0.888 5.208 4.320 -0.000 0.000 0.311 227 A C -0.507 177.337 177.584 0.434 0.000 1.224 227 A CA -0.490 51.771 52.037 0.374 0.000 0.821 227 A CB 0.826 20.095 19.000 0.448 0.000 1.172 227 A HN 0.602 nan 8.150 nan 0.000 0.494 228 M N 2.060 122.004 119.600 0.573 0.000 2.530 228 M HA 0.560 5.040 4.480 -0.000 0.000 0.307 228 M C -1.287 175.381 176.300 0.613 0.000 1.161 228 M CA -0.685 54.931 55.300 0.525 0.000 0.903 228 M CB 2.444 35.339 32.600 0.493 0.000 1.711 228 M HN 0.554 nan 8.290 nan 0.000 0.451 229 L N 3.928 125.383 121.223 0.385 0.000 2.376 229 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 229 L C -0.853 176.197 176.870 0.301 0.000 0.987 229 L CA -0.277 54.757 54.840 0.323 0.000 0.828 229 L CB 1.130 43.159 42.059 -0.050 0.000 1.249 229 L HN 0.822 nan 8.230 nan 0.000 0.409 230 N N 3.607 122.543 118.700 0.393 0.000 2.478 230 N HA 0.454 5.194 4.740 -0.000 0.000 0.275 230 N C -1.365 174.366 175.510 0.369 0.000 1.221 230 N CA -0.417 52.843 53.050 0.350 0.000 0.979 230 N CB 1.096 39.782 38.487 0.332 0.000 1.202 230 N HN 0.436 nan 8.380 nan 0.000 0.564 231 F N 0.452 120.506 119.950 0.174 0.000 2.659 231 F HA 0.515 5.042 4.527 -0.000 0.000 0.342 231 F C -1.599 174.324 175.800 0.205 0.000 1.168 231 F CA -1.050 57.040 58.000 0.149 0.000 1.003 231 F CB 0.728 39.761 39.000 0.054 0.000 1.267 231 F HN 0.305 nan 8.300 nan 0.000 0.463 232 I N 5.717 126.240 120.570 -0.079 0.000 2.355 232 I HA 0.668 4.838 4.170 -0.000 0.000 0.288 232 I C -0.266 175.811 176.117 -0.067 0.000 0.999 232 I CA -0.565 60.740 61.300 0.010 0.000 1.163 232 I CB 0.886 38.944 38.000 0.098 0.000 1.316 232 I HN 0.708 nan 8.210 nan 0.000 0.454 233 A N 5.989 128.817 122.820 0.015 0.000 2.475 233 A HA 0.855 5.175 4.320 -0.000 0.000 0.301 233 A C -1.465 176.304 177.584 0.308 0.000 1.059 233 A CA -0.627 51.478 52.037 0.114 0.000 0.710 233 A CB 2.473 21.489 19.000 0.025 0.000 1.288 233 A HN 0.458 nan 8.150 nan 0.000 0.408 234 V N 0.238 120.305 119.914 0.254 0.000 3.012 234 V HA 0.940 5.059 4.120 -0.000 0.000 0.307 234 V C -0.713 175.486 176.094 0.175 0.000 1.166 234 V CA 0.422 62.821 62.300 0.166 0.000 0.974 234 V CB 1.971 33.803 31.823 0.015 0.000 1.040 234 V HN 2.426 nan 8.190 nan 0.000 0.428 235 A N 5.682 128.588 122.820 0.144 0.000 2.597 235 A HA 0.895 5.215 4.320 -0.000 0.000 0.292 235 A C -3.281 174.349 177.584 0.078 0.000 1.057 235 A CA -1.252 50.880 52.037 0.159 0.000 0.674 235 A CB 1.860 21.073 19.000 0.354 0.000 1.278 235 A HN 0.608 nan 8.150 nan 0.000 0.416 236 P HA 0.036 nan 4.420 nan 0.000 0.264 236 P C -0.133 177.191 177.300 0.041 0.000 1.179 236 P CA 0.331 63.452 63.100 0.035 0.000 0.763 236 P CB 0.350 32.073 31.700 0.038 0.000 0.806 237 E N 1.685 121.887 120.200 0.002 0.000 2.568 237 E HA 0.037 4.386 4.350 -0.000 0.000 0.262 237 E C 1.300 177.922 176.600 0.036 0.000 0.961 237 E CA 1.249 57.647 56.400 -0.003 0.000 0.945 237 E CB -0.399 29.290 29.700 -0.019 0.000 0.924 237 E HN 0.761 nan 8.360 nan 0.000 0.467 238 G N 3.218 112.053 108.800 0.059 0.000 2.253 238 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 238 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 238 G C 0.425 175.397 174.900 0.120 0.000 0.998 238 G CA 0.316 45.463 45.100 0.078 0.000 0.621 238 G HN 0.614 nan 8.290 nan 0.000 0.524 239 T N 4.070 118.716 114.554 0.154 0.000 2.853 239 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 239 T C -1.948 172.901 174.700 0.248 0.000 0.978 239 T CA -0.202 62.004 62.100 0.177 0.000 1.152 239 T CB 1.267 70.245 68.868 0.183 0.000 0.914 239 T HN 0.157 nan 8.240 nan 0.000 0.539 240 P HA 0.044 nan 4.420 nan 0.000 0.262 240 P C 0.889 178.152 177.300 -0.061 0.000 1.182 240 P CA -0.099 63.041 63.100 0.067 0.000 0.761 240 P CB 0.537 32.252 31.700 0.025 0.000 0.795 241 K N 2.771 122.990 120.400 -0.302 0.000 2.127 241 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 241 K C 0.904 177.254 176.600 -0.417 0.000 1.047 241 K CA 1.808 57.532 56.287 -0.939 0.000 0.927 241 K CB 0.049 31.912 32.500 -1.062 0.000 0.716 241 K HN 0.399 nan 8.250 nan 0.000 0.450 242 E N -0.018 120.058 120.200 -0.207 0.000 2.481 242 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 242 E C 1.046 177.664 176.600 0.029 0.000 1.047 242 E CA 0.523 56.879 56.400 -0.072 0.000 0.867 242 E CB 0.362 30.016 29.700 -0.077 0.000 0.858 242 E HN 0.377 nan 8.360 nan 0.000 0.513 243 Q N 0.092 119.901 119.800 0.014 0.000 2.282 243 Q HA 0.130 4.470 4.340 -0.000 0.000 0.206 243 Q C 0.114 176.155 176.000 0.068 0.000 0.878 243 Q CA -0.070 55.760 55.803 0.045 0.000 0.944 243 Q CB 0.723 29.482 28.738 0.034 0.000 1.100 243 Q HN 0.107 nan 8.270 nan 0.000 0.509 244 S N 0.994 116.753 115.700 0.099 0.000 2.565 244 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 244 S C 0.432 175.090 174.600 0.097 0.000 1.309 244 S CA -0.956 57.322 58.200 0.130 0.000 1.043 244 S CB 0.493 63.803 63.200 0.183 0.000 0.939 244 S HN 0.329 nan 8.310 nan 0.000 0.504 245 I N 1.647 122.185 120.570 -0.053 0.000 2.710 245 I HA 0.405 4.574 4.170 -0.000 0.000 0.286 245 I C 0.362 176.372 176.117 -0.179 0.000 1.181 245 I CA -0.158 60.998 61.300 -0.240 0.000 1.430 245 I CB 0.147 37.844 38.000 -0.504 0.000 1.367 245 I HN 0.863 nan 8.210 nan 0.000 0.577 246 H N 2.459 121.534 119.070 0.009 0.000 3.012 246 H HA 0.481 5.037 4.556 -0.000 0.000 0.367 246 H C -1.623 173.809 175.328 0.174 0.000 1.211 246 H CA -1.074 54.939 56.048 -0.057 0.000 1.139 246 H CB 1.392 30.898 29.762 -0.427 0.000 1.838 246 H HN 0.658 nan 8.280 nan 0.000 0.550 247 S N 1.345 117.223 115.700 0.297 0.000 2.437 247 S HA 0.338 4.808 4.470 -0.000 0.000 0.305 247 S C -0.344 174.417 174.600 0.268 0.000 1.109 247 S CA -0.875 57.496 58.200 0.285 0.000 1.099 247 S CB 0.285 63.639 63.200 0.256 0.000 1.004 247 S HN 0.532 nan 8.310 nan 0.000 0.475 248 R N 3.294 123.981 120.500 0.313 0.000 2.210 248 R HA 0.356 4.696 4.340 -0.000 0.000 0.338 248 R C 0.528 176.967 176.300 0.231 0.000 1.062 248 R CA -0.294 55.953 56.100 0.245 0.000 0.902 248 R CB 0.884 31.259 30.300 0.125 0.000 1.050 248 R HN 0.652 nan 8.270 nan 0.000 0.461 249 G N 2.173 111.156 108.800 0.305 0.000 2.329 249 G HA2 0.123 4.083 3.960 -0.000 0.000 0.309 249 G HA3 0.123 4.083 3.960 -0.000 0.000 0.309 249 G C -0.111 174.990 174.900 0.336 0.000 1.110 249 G CA -0.323 44.973 45.100 0.327 0.000 0.923 249 G HN 0.369 nan 8.290 nan 0.000 0.430 250 T N 3.426 118.089 114.554 0.181 0.000 2.799 250 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 250 T C -0.288 174.395 174.700 -0.028 0.000 0.947 250 T CA 0.382 62.615 62.100 0.222 0.000 1.141 250 T CB 0.079 69.009 68.868 0.104 0.000 0.891 250 T HN 0.506 nan 8.240 nan 0.000 0.533 251 H N 3.714 123.055 119.070 0.451 0.000 3.108 251 H HA 0.373 4.929 4.556 -0.000 0.000 0.301 251 H C -0.649 174.966 175.328 0.479 0.000 1.139 251 H CA -0.347 56.025 56.048 0.539 0.000 1.552 251 H CB 0.721 30.813 29.762 0.550 0.000 1.663 251 H HN 0.463 nan 8.280 nan 0.000 0.517 252 I N 4.143 125.024 120.570 0.518 0.000 2.498 252 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 252 I C -0.467 175.943 176.117 0.488 0.000 1.032 252 I CA -0.606 60.924 61.300 0.383 0.000 1.073 252 I CB 2.406 40.454 38.000 0.081 0.000 1.251 252 I HN 0.194 nan 8.210 nan 0.000 0.426 253 L N 5.328 126.799 121.223 0.414 0.000 2.334 253 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 253 L C -0.443 176.675 176.870 0.413 0.000 1.014 253 L CA -0.369 54.699 54.840 0.379 0.000 0.815 253 L CB 2.176 44.422 42.059 0.313 0.000 1.268 253 L HN 0.492 nan 8.230 nan 0.000 0.428 254 T N 2.294 117.061 114.554 0.355 0.000 2.881 254 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 254 T C -2.687 171.995 174.700 -0.029 0.000 0.990 254 T CA -1.314 60.929 62.100 0.238 0.000 0.976 254 T CB 2.004 71.103 68.868 0.384 0.000 0.970 254 T HN 0.198 nan 8.240 nan 0.000 0.438 255 P HA 0.122 nan 4.420 nan 0.000 0.265 255 P C 0.536 177.616 177.300 -0.366 0.000 1.193 255 P CA 0.190 63.035 63.100 -0.426 0.000 0.765 255 P CB 1.123 32.377 31.700 -0.745 0.000 0.823 256 E N 1.851 121.890 120.200 -0.268 0.000 2.110 256 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 256 E C 0.410 176.947 176.600 -0.104 0.000 0.944 256 E CA 0.659 56.928 56.400 -0.219 0.000 0.899 256 E CB 0.337 29.836 29.700 -0.334 0.000 0.907 256 E HN 0.560 nan 8.360 nan 0.000 0.473 257 T N -1.888 112.677 114.554 0.017 0.000 2.807 257 T HA 0.228 4.577 4.350 -0.000 0.000 0.277 257 T C 0.852 175.724 174.700 0.286 0.000 1.006 257 T CA -0.301 61.901 62.100 0.169 0.000 1.006 257 T CB 1.396 70.325 68.868 0.101 0.000 1.274 257 T HN 0.029 nan 8.240 nan 0.000 0.569 258 E N 0.620 120.962 120.200 0.236 0.000 2.130 258 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 258 E C 1.540 178.202 176.600 0.103 0.000 0.998 258 E CA 1.854 58.315 56.400 0.102 0.000 0.806 258 E CB -0.695 28.985 29.700 -0.034 0.000 0.738 258 E HN 0.786 nan 8.360 nan 0.000 0.459 259 A N -0.342 122.522 122.820 0.074 0.000 2.574 259 A HA 0.435 4.755 4.320 -0.000 0.000 0.283 259 A C -0.025 177.571 177.584 0.019 0.000 1.270 259 A CA 0.245 52.307 52.037 0.042 0.000 0.945 259 A CB 0.036 19.050 19.000 0.024 0.000 1.127 259 A HN 0.200 nan 8.150 nan 0.000 0.522 260 S N -1.085 114.624 115.700 0.015 0.000 2.579 260 S HA 0.737 5.207 4.470 -0.000 0.000 0.272 260 S C -0.557 173.954 174.600 -0.149 0.000 1.141 260 S CA -0.237 57.911 58.200 -0.086 0.000 0.843 260 S CB 1.304 64.485 63.200 -0.031 0.000 1.122 260 S HN 1.344 nan 8.310 nan 0.000 0.468 261 C N 0.234 119.345 119.300 -0.315 0.000 3.318 261 C HA 0.796 5.256 4.460 -0.000 0.000 0.322 261 C C -1.215 173.513 174.990 -0.436 0.000 1.398 261 C CA -0.758 58.075 59.018 -0.308 0.000 1.339 261 C CB 0.676 28.377 27.740 -0.065 0.000 1.668 261 C HN 1.020 nan 8.230 nan 0.000 0.462 262 H N 0.633 119.691 119.070 -0.021 0.000 2.458 262 H HA 0.515 5.071 4.556 -0.000 0.000 0.330 262 H C -1.470 173.769 175.328 -0.148 0.000 1.111 262 H CA 0.040 56.052 56.048 -0.060 0.000 1.245 262 H CB 1.436 31.266 29.762 0.113 0.000 1.456 262 H HN 0.752 nan 8.280 nan 0.000 0.488 263 Y N 3.737 123.775 120.300 -0.437 0.000 2.326 263 Y HA 0.270 4.819 4.550 -0.000 0.000 0.331 263 Y C -1.680 173.931 175.900 -0.482 0.000 0.962 263 Y CA -1.971 55.972 58.100 -0.261 0.000 1.167 263 Y CB 0.242 38.650 38.460 -0.087 0.000 1.148 263 Y HN 0.377 nan 8.280 nan 0.000 0.463 264 F N 8.310 128.426 119.950 0.277 0.000 2.388 264 F HA 0.474 5.001 4.527 -0.000 0.000 0.358 264 F C -0.620 175.113 175.800 -0.111 0.000 1.122 264 F CA -0.885 57.070 58.000 -0.075 0.000 1.056 264 F CB 0.497 39.443 39.000 -0.090 0.000 1.155 264 F HN 0.278 nan 8.300 nan 0.000 0.461 265 F N 0.312 120.186 119.950 -0.127 0.000 2.593 265 F HA 1.032 5.559 4.527 -0.000 0.000 0.320 265 F C -0.262 175.445 175.800 -0.155 0.000 1.060 265 F CA -1.806 56.032 58.000 -0.270 0.000 0.940 265 F CB 1.714 40.408 39.000 -0.510 0.000 1.268 265 F HN 0.606 nan 8.300 nan 0.000 0.475 266 G N -0.125 108.712 108.800 0.062 0.000 2.632 266 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 266 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 266 G C -2.184 172.780 174.900 0.107 0.000 1.465 266 G CA -0.893 44.256 45.100 0.081 0.000 0.824 266 G HN 0.881 nan 8.290 nan 0.000 0.509 267 S N -0.194 115.585 115.700 0.131 0.000 2.552 267 S HA 0.707 5.177 4.470 -0.000 0.000 0.314 267 S C -0.382 174.279 174.600 0.101 0.000 1.099 267 S CA -0.456 57.828 58.200 0.139 0.000 1.070 267 S CB 1.190 64.476 63.200 0.145 0.000 0.998 267 S HN 0.690 nan 8.310 nan 0.000 0.474 268 S N 4.811 120.586 115.700 0.125 0.000 2.520 268 S HA 0.480 4.949 4.470 -0.000 0.000 0.324 268 S C -0.155 174.638 174.600 0.321 0.000 1.069 268 S CA -0.900 57.390 58.200 0.149 0.000 1.121 268 S CB 0.560 63.780 63.200 0.033 0.000 0.971 268 S HN 0.837 nan 8.310 nan 0.000 0.463 269 R N 1.990 122.612 120.500 0.204 0.000 2.664 269 R HA 0.535 4.875 4.340 -0.000 0.000 0.286 269 R C 0.021 176.213 176.300 -0.179 0.000 0.967 269 R CA -0.835 55.252 56.100 -0.022 0.000 0.933 269 R CB 0.525 30.469 30.300 -0.593 0.000 1.146 269 R HN 0.440 nan 8.270 nan 0.000 0.468 270 N N 1.937 120.442 118.700 -0.325 0.000 2.235 270 N HA 0.065 4.805 4.740 -0.000 0.000 0.209 270 N C -0.829 174.524 175.510 -0.261 0.000 1.122 270 N CA -0.421 52.297 53.050 -0.554 0.000 0.845 270 N CB 0.008 38.027 38.487 -0.781 0.000 1.004 270 N HN 0.567 nan 8.380 nan 0.000 0.499 271 F N -3.332 116.427 119.950 -0.319 0.000 2.588 271 F HA 0.721 5.247 4.527 -0.000 0.000 0.310 271 F C 0.804 176.488 175.800 -0.193 0.000 1.082 271 F CA -0.957 56.894 58.000 -0.249 0.000 0.929 271 F CB 1.336 40.177 39.000 -0.266 0.000 1.254 271 F HN -0.056 nan 8.300 nan 0.000 0.455 272 G N 2.671 111.436 108.800 -0.058 0.000 2.323 272 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.292 272 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.292 272 G C 0.448 175.237 174.900 -0.186 0.000 1.040 272 G CA 0.752 45.795 45.100 -0.095 0.000 0.942 272 G HN 1.471 nan 8.290 nan 0.000 0.506 273 I N -4.514 115.952 120.570 -0.172 0.000 3.251 273 I HA 0.242 4.411 4.170 -0.000 0.000 0.277 273 I C 0.869 176.920 176.117 -0.110 0.000 1.268 273 I CA 0.859 62.053 61.300 -0.177 0.000 1.449 273 I CB 0.170 38.076 38.000 -0.157 0.000 1.083 273 I HN -0.039 nan 8.210 nan 0.000 0.464 274 D N 1.227 121.578 120.400 -0.082 0.000 2.463 274 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 274 D C -0.414 175.859 176.300 -0.045 0.000 1.174 274 D CA 0.268 54.236 54.000 -0.054 0.000 0.829 274 D CB 0.201 40.978 40.800 -0.039 0.000 0.993 274 D HN 0.326 nan 8.370 nan 0.000 0.497 275 D N 0.867 121.232 120.400 -0.059 0.000 2.414 275 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 275 D C -1.610 174.668 176.300 -0.038 0.000 1.070 275 D CA -2.093 51.883 54.000 -0.040 0.000 0.839 275 D CB 2.290 43.068 40.800 -0.037 0.000 1.079 275 D HN -0.091 nan 8.370 nan 0.000 0.521 276 P HA -0.037 nan 4.420 nan 0.000 0.224 276 P C 0.839 178.141 177.300 0.002 0.000 1.157 276 P CA 0.521 63.615 63.100 -0.010 0.000 0.799 276 P CB 0.680 32.378 31.700 -0.004 0.000 0.809 277 E N -0.278 119.928 120.200 0.009 0.000 2.110 277 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 277 E C 1.928 178.547 176.600 0.032 0.000 0.988 277 E CA 1.117 57.531 56.400 0.024 0.000 0.804 277 E CB -0.672 29.046 29.700 0.029 0.000 0.745 277 E HN 0.218 nan 8.360 nan 0.000 0.458 278 M N 1.502 121.109 119.600 0.012 0.000 2.200 278 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 278 M C 1.223 177.516 176.300 -0.011 0.000 1.066 278 M CA 1.316 56.618 55.300 0.003 0.000 1.127 278 M CB -0.250 32.309 32.600 -0.069 0.000 1.379 278 M HN -0.161 nan 8.290 nan 0.000 0.420 279 D N -0.242 120.142 120.400 -0.026 0.000 2.126 279 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 279 D C 1.958 178.281 176.300 0.039 0.000 1.001 279 D CA 1.909 55.906 54.000 -0.005 0.000 0.841 279 D CB -0.931 39.865 40.800 -0.007 0.000 0.949 279 D HN 0.525 nan 8.370 nan 0.000 0.446 280 G N 0.354 109.180 108.800 0.043 0.000 2.469 280 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 280 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 280 G C 1.899 176.854 174.900 0.091 0.000 1.150 280 G CA 1.040 46.177 45.100 0.061 0.000 0.763 280 G HN 0.271 nan 8.290 nan 0.000 0.561 281 V N 0.661 120.637 119.914 0.104 0.000 2.287 281 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 281 V C 2.952 179.167 176.094 0.201 0.000 1.053 281 V CA 1.850 64.240 62.300 0.150 0.000 1.027 281 V CB -0.373 31.554 31.823 0.174 0.000 0.646 281 V HN 0.358 nan 8.190 nan 0.000 0.447 282 L N -0.925 120.410 121.223 0.186 0.000 2.109 282 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 282 L C 2.699 179.715 176.870 0.244 0.000 1.086 282 L CA 1.480 56.460 54.840 0.234 0.000 0.760 282 L CB -0.503 41.649 42.059 0.155 0.000 0.910 282 L HN 0.190 nan 8.230 nan 0.000 0.437 283 R N -1.006 119.593 120.500 0.165 0.000 2.115 283 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 283 R C 2.459 178.824 176.300 0.108 0.000 1.111 283 R CA 1.298 57.482 56.100 0.139 0.000 0.976 283 R CB -0.328 30.035 30.300 0.105 0.000 0.870 283 R HN 0.241 nan 8.270 nan 0.000 0.445 284 S N 0.424 116.196 115.700 0.120 0.000 2.355 284 S HA -0.150 4.319 4.470 -0.000 0.000 0.222 284 S C 1.351 176.004 174.600 0.088 0.000 1.031 284 S CA 0.878 59.131 58.200 0.089 0.000 0.993 284 S CB -0.264 62.996 63.200 0.100 0.000 0.859 284 S HN 0.530 nan 8.310 nan 0.000 0.453 285 W N 2.488 123.781 121.300 -0.012 0.000 2.318 285 W HA -0.244 4.416 4.660 -0.000 0.000 0.313 285 W C 1.778 178.226 176.519 -0.117 0.000 1.221 285 W CA 1.692 59.007 57.345 -0.051 0.000 1.266 285 W CB -0.693 28.760 29.460 -0.011 0.000 1.150 285 W HN 0.401 nan 8.180 nan 0.000 0.496 286 Q N 0.399 120.121 119.800 -0.131 0.000 2.096 286 Q HA -0.181 4.158 4.340 -0.000 0.000 0.204 286 Q C 2.608 178.299 176.000 -0.515 0.000 0.982 286 Q CA 2.260 57.810 55.803 -0.421 0.000 0.850 286 Q CB -0.638 27.976 28.738 -0.207 0.000 0.901 286 Q HN 0.333 nan 8.270 nan 0.000 0.422 287 A N 0.515 123.174 122.820 -0.268 0.000 1.898 287 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 287 A C 2.014 179.459 177.584 -0.232 0.000 1.181 287 A CA 1.687 53.606 52.037 -0.196 0.000 0.620 287 A CB -0.398 18.558 19.000 -0.073 0.000 0.819 287 A HN 0.270 nan 8.150 nan 0.000 0.442 288 Q N -0.531 119.111 119.800 -0.263 0.000 2.061 288 Q HA 0.198 4.538 4.340 -0.000 0.000 0.195 288 Q C 2.031 177.817 176.000 -0.357 0.000 0.967 288 Q CA 1.999 57.658 55.803 -0.239 0.000 0.829 288 Q CB -0.501 28.137 28.738 -0.168 0.000 0.900 288 Q HN 0.461 nan 8.270 nan 0.000 0.450 289 A N 0.013 122.408 122.820 -0.707 0.000 1.874 289 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 289 A C 2.040 179.311 177.584 -0.522 0.000 1.189 289 A CA 1.180 52.648 52.037 -0.949 0.000 0.615 289 A CB -0.557 17.004 19.000 -2.399 0.000 0.830 289 A HN 0.398 nan 8.150 nan 0.000 0.443 290 L N -0.889 119.986 121.223 -0.580 0.000 2.145 290 L HA -0.005 4.335 4.340 -0.000 0.000 0.201 290 L C 2.221 178.975 176.870 -0.193 0.000 1.075 290 L CA 0.679 55.328 54.840 -0.319 0.000 0.773 290 L CB -0.345 41.379 42.059 -0.558 0.000 0.936 290 L HN 0.198 nan 8.230 nan 0.000 0.451 291 V N -0.495 119.239 119.914 -0.300 0.000 3.052 291 V HA -0.077 4.043 4.120 -0.000 0.000 0.254 291 V C 2.144 178.180 176.094 -0.097 0.000 1.100 291 V CA 1.119 63.315 62.300 -0.174 0.000 1.112 291 V CB 0.172 31.880 31.823 -0.192 0.000 0.738 291 V HN 0.337 nan 8.190 nan 0.000 0.469 292 K N 0.252 120.583 120.400 -0.115 0.000 2.218 292 K HA 0.048 4.368 4.320 -0.000 0.000 0.214 292 K C 2.095 178.669 176.600 -0.043 0.000 1.033 292 K CA 0.540 56.786 56.287 -0.069 0.000 0.949 292 K CB 0.128 32.584 32.500 -0.074 0.000 0.993 292 K HN 0.327 nan 8.250 nan 0.000 0.464 293 E N 0.811 120.990 120.200 -0.035 0.000 2.028 293 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 293 E C 1.659 178.268 176.600 0.014 0.000 0.988 293 E CA 1.429 57.837 56.400 0.012 0.000 0.799 293 E CB 0.015 29.771 29.700 0.092 0.000 0.755 293 E HN 0.302 nan 8.360 nan 0.000 0.447 294 D N 0.520 120.960 120.400 0.066 0.000 2.144 294 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 294 D C 1.807 178.092 176.300 -0.024 0.000 0.984 294 D CA 0.898 54.909 54.000 0.019 0.000 0.834 294 D CB -0.126 40.727 40.800 0.089 0.000 0.955 294 D HN 0.073 nan 8.370 nan 0.000 0.465 295 K N 0.943 121.337 120.400 -0.010 0.000 2.032 295 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 295 K C 2.000 178.579 176.600 -0.035 0.000 1.048 295 K CA 0.989 57.262 56.287 -0.023 0.000 0.927 295 K CB -0.059 32.432 32.500 -0.015 0.000 0.712 295 K HN -0.080 nan 8.250 nan 0.000 0.441 296 V N 0.877 120.772 119.914 -0.032 0.000 2.343 296 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 296 V C 2.368 178.435 176.094 -0.044 0.000 1.051 296 V CA 1.523 63.803 62.300 -0.033 0.000 1.036 296 V CB -0.107 31.698 31.823 -0.029 0.000 0.654 296 V HN 0.196 nan 8.190 nan 0.000 0.451 297 V N 0.512 120.392 119.914 -0.056 0.000 2.270 297 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 297 V C 2.503 178.553 176.094 -0.073 0.000 1.043 297 V CA 2.275 64.533 62.300 -0.071 0.000 1.014 297 V CB -0.401 31.364 31.823 -0.097 0.000 0.645 297 V HN 0.561 nan 8.190 nan 0.000 0.447 298 V N -1.908 117.959 119.914 -0.080 0.000 2.591 298 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 298 V C 2.097 178.153 176.094 -0.063 0.000 1.053 298 V CA 1.641 63.892 62.300 -0.082 0.000 1.068 298 V CB -0.845 30.918 31.823 -0.100 0.000 0.689 298 V HN 0.579 nan 8.190 nan 0.000 0.462 299 E N 1.397 121.564 120.200 -0.054 0.000 2.110 299 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 299 E C 2.407 178.986 176.600 -0.035 0.000 0.988 299 E CA 1.375 57.750 56.400 -0.041 0.000 0.804 299 E CB -0.351 29.330 29.700 -0.032 0.000 0.745 299 E HN 0.719 nan 8.360 nan 0.000 0.458 300 A N 1.402 124.199 122.820 -0.039 0.000 1.877 300 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 300 A C 2.186 179.747 177.584 -0.039 0.000 1.186 300 A CA 1.106 53.120 52.037 -0.038 0.000 0.620 300 A CB -0.619 18.355 19.000 -0.043 0.000 0.822 300 A HN 0.132 nan 8.150 nan 0.000 0.443 301 I N -0.661 119.882 120.570 -0.045 0.000 2.208 301 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 301 I C 2.531 178.629 176.117 -0.031 0.000 1.097 301 I CA 1.812 63.087 61.300 -0.042 0.000 1.363 301 I CB -0.375 37.593 38.000 -0.053 0.000 1.051 301 I HN 0.387 nan 8.210 nan 0.000 0.413 302 E N 1.483 121.664 120.200 -0.032 0.000 2.130 302 E HA -0.238 4.111 4.350 -0.000 0.000 0.196 302 E C 2.220 178.814 176.600 -0.010 0.000 0.998 302 E CA 1.563 57.951 56.400 -0.021 0.000 0.806 302 E CB -0.109 29.577 29.700 -0.023 0.000 0.738 302 E HN 0.267 nan 8.360 nan 0.000 0.459 303 R N -0.589 119.904 120.500 -0.012 0.000 2.189 303 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 303 R C 1.983 178.286 176.300 0.005 0.000 1.092 303 R CA 1.062 57.160 56.100 -0.005 0.000 0.989 303 R CB -0.040 30.253 30.300 -0.012 0.000 0.876 303 R HN 0.061 nan 8.270 nan 0.000 0.457 304 R N -0.329 120.172 120.500 0.001 0.000 2.317 304 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 304 R C 1.952 178.286 176.300 0.057 0.000 0.914 304 R CA 0.030 56.143 56.100 0.021 0.000 1.060 304 R CB 0.069 30.363 30.300 -0.010 0.000 1.015 304 R HN 0.078 nan 8.270 nan 0.000 0.498 305 R N 0.888 121.406 120.500 0.031 0.000 2.091 305 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 305 R C 1.923 178.246 176.300 0.038 0.000 1.136 305 R CA 1.744 57.860 56.100 0.026 0.000 0.959 305 R CB -0.190 30.113 30.300 0.004 0.000 0.856 305 R HN 0.220 nan 8.270 nan 0.000 0.437 306 A N -0.023 122.824 122.820 0.045 0.000 1.902 306 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 306 A C 2.034 179.647 177.584 0.048 0.000 1.181 306 A CA 1.439 53.498 52.037 0.035 0.000 0.623 306 A CB -0.900 18.122 19.000 0.037 0.000 0.818 306 A HN 0.629 nan 8.150 nan 0.000 0.443 307 Y N 0.303 120.591 120.300 -0.019 0.000 2.163 307 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 307 Y C 2.423 178.311 175.900 -0.020 0.000 1.136 307 Y CA 1.985 60.073 58.100 -0.019 0.000 1.147 307 Y CB -0.255 38.194 38.460 -0.019 0.000 0.987 307 Y HN 0.067 nan 8.280 nan 0.000 0.509 308 V N 0.812 120.828 119.914 0.170 0.000 2.332 308 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 308 V C 2.106 178.183 176.094 -0.028 0.000 1.055 308 V CA 2.419 64.769 62.300 0.082 0.000 1.038 308 V CB -0.564 31.304 31.823 0.076 0.000 0.651 308 V HN 0.475 nan 8.190 nan 0.000 0.450 309 E N 0.197 120.378 120.200 -0.032 0.000 2.072 309 E HA -0.135 4.214 4.350 -0.000 0.000 0.190 309 E C 2.310 178.858 176.600 -0.087 0.000 0.982 309 E CA 1.187 57.557 56.400 -0.050 0.000 0.803 309 E CB -0.321 29.358 29.700 -0.035 0.000 0.755 309 E HN 0.590 nan 8.360 nan 0.000 0.453 310 A N 1.629 124.374 122.820 -0.125 0.000 2.019 310 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 310 A C 1.706 179.168 177.584 -0.203 0.000 1.164 310 A CA 1.115 53.056 52.037 -0.159 0.000 0.644 310 A CB -0.145 18.745 19.000 -0.184 0.000 0.805 310 A HN 0.134 nan 8.150 nan 0.000 0.449 311 N N -1.271 117.271 118.700 -0.264 0.000 2.205 311 N HA 0.168 4.908 4.740 -0.000 0.000 0.201 311 N C 0.847 176.281 175.510 -0.128 0.000 1.128 311 N CA 0.752 53.653 53.050 -0.249 0.000 0.867 311 N CB 0.688 38.916 38.487 -0.432 0.000 0.996 311 N HN 0.550 nan 8.380 nan 0.000 0.503 312 G N 1.834 110.578 108.800 -0.095 0.000 2.198 312 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.257 312 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.257 312 G C 0.020 174.898 174.900 -0.036 0.000 1.042 312 G CA -0.108 44.958 45.100 -0.057 0.000 0.791 312 G HN 0.313 nan 8.290 nan 0.000 0.502 313 I N 0.527 121.081 120.570 -0.027 0.000 2.441 313 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 313 I C 1.055 177.169 176.117 -0.004 0.000 1.049 313 I CA -0.393 60.906 61.300 -0.001 0.000 1.381 313 I CB 0.669 38.692 38.000 0.038 0.000 1.409 313 I HN 0.127 nan 8.210 nan 0.000 0.523 314 R N 6.523 127.020 120.500 -0.006 0.000 2.732 314 R HA 0.574 4.914 4.340 -0.000 0.000 0.278 314 R C -2.346 173.948 176.300 -0.010 0.000 0.976 314 R CA -1.721 54.372 56.100 -0.012 0.000 0.963 314 R CB 0.620 30.911 30.300 -0.015 0.000 1.150 314 R HN 0.414 nan 8.270 nan 0.000 0.478 315 P HA 0.220 nan 4.420 nan 0.000 0.277 315 P C -1.290 176.001 177.300 -0.016 0.000 1.240 315 P CA -0.551 62.538 63.100 -0.017 0.000 0.798 315 P CB 1.133 32.818 31.700 -0.025 0.000 0.979 316 A N 3.826 126.637 122.820 -0.015 0.000 2.260 316 A HA 0.585 4.905 4.320 -0.000 0.000 0.314 316 A C 0.126 177.702 177.584 -0.014 0.000 1.257 316 A CA -0.648 51.380 52.037 -0.014 0.000 0.871 316 A CB 0.225 19.218 19.000 -0.012 0.000 1.166 316 A HN 0.429 nan 8.150 nan 0.000 0.522 317 M N 2.295 121.888 119.600 -0.013 0.000 2.409 317 M HA 0.524 5.004 4.480 -0.000 0.000 0.329 317 M C -0.305 175.992 176.300 -0.006 0.000 1.180 317 M CA -0.182 55.112 55.300 -0.011 0.000 1.053 317 M CB 0.913 33.505 32.600 -0.014 0.000 1.586 317 M HN 0.611 nan 8.290 nan 0.000 0.461 318 L N 0.220 121.443 121.223 0.000 0.000 2.260 318 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 318 L C 1.344 178.218 176.870 0.007 0.000 1.015 318 L CA -0.452 54.392 54.840 0.006 0.000 0.826 318 L CB 1.531 43.599 42.059 0.016 0.000 1.373 318 L HN 0.843 nan 8.230 nan 0.000 0.450 319 S N -1.462 114.243 115.700 0.007 0.000 2.547 319 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 319 S C 1.213 175.816 174.600 0.005 0.000 0.980 319 S CA 0.575 58.775 58.200 0.000 0.000 0.941 319 S CB -0.861 62.333 63.200 -0.010 0.000 0.763 319 S HN 0.754 nan 8.310 nan 0.000 0.532 320 C N -0.683 118.631 119.300 0.022 0.000 2.754 320 C HA 0.490 4.950 4.460 -0.000 0.000 0.276 320 C C 1.057 176.071 174.990 0.040 0.000 1.264 320 C CA -0.684 58.357 59.018 0.039 0.000 1.700 320 C CB -0.856 26.934 27.740 0.083 0.000 1.885 320 C HN 0.305 nan 8.230 nan 0.000 0.607 321 D N 1.062 121.475 120.400 0.021 0.000 2.398 321 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 321 D C 1.951 178.248 176.300 -0.005 0.000 1.094 321 D CA 0.267 54.273 54.000 0.010 0.000 0.839 321 D CB -0.089 40.711 40.800 0.000 0.000 0.963 321 D HN 0.670 nan 8.370 nan 0.000 0.506 322 E N 1.332 121.531 120.200 -0.002 0.000 2.049 322 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 322 E C 1.884 178.471 176.600 -0.022 0.000 1.007 322 E CA 1.305 57.699 56.400 -0.010 0.000 0.809 322 E CB 0.194 29.893 29.700 -0.002 0.000 0.749 322 E HN 0.149 nan 8.360 nan 0.000 0.450 323 A N 0.995 123.809 122.820 -0.011 0.000 1.898 323 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 323 A C 2.374 179.913 177.584 -0.074 0.000 1.181 323 A CA 1.717 53.741 52.037 -0.022 0.000 0.620 323 A CB -0.701 18.310 19.000 0.019 0.000 0.819 323 A HN 0.417 nan 8.150 nan 0.000 0.442 324 A N -0.565 122.221 122.820 -0.057 0.000 1.902 324 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 324 A C 2.229 179.737 177.584 -0.128 0.000 1.181 324 A CA 1.807 53.788 52.037 -0.093 0.000 0.623 324 A CB -0.889 18.082 19.000 -0.048 0.000 0.818 324 A HN 0.367 nan 8.150 nan 0.000 0.443 325 V N -0.126 119.733 119.914 -0.091 0.000 2.358 325 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 325 V C 2.654 178.679 176.094 -0.116 0.000 1.047 325 V CA 2.202 64.448 62.300 -0.089 0.000 1.035 325 V CB -0.767 31.023 31.823 -0.056 0.000 0.658 325 V HN 0.525 nan 8.190 nan 0.000 0.452 326 R N -0.528 119.902 120.500 -0.116 0.000 2.073 326 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 326 R C 2.259 178.413 176.300 -0.244 0.000 1.134 326 R CA 1.496 57.519 56.100 -0.129 0.000 0.952 326 R CB -0.611 29.638 30.300 -0.085 0.000 0.850 326 R HN 0.387 nan 8.270 nan 0.000 0.433 327 V N 0.363 120.046 119.914 -0.385 0.000 2.287 327 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 327 V C 2.432 178.217 176.094 -0.515 0.000 1.053 327 V CA 2.155 63.998 62.300 -0.762 0.000 1.027 327 V CB -0.553 30.695 31.823 -0.958 0.000 0.646 327 V HN 0.392 nan 8.190 nan 0.000 0.447 328 S N -0.343 115.169 115.700 -0.314 0.000 2.365 328 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 328 S C 2.162 176.678 174.600 -0.140 0.000 1.039 328 S CA 1.902 59.982 58.200 -0.200 0.000 1.033 328 S CB -0.289 62.822 63.200 -0.148 0.000 0.887 328 S HN 0.583 nan 8.310 nan 0.000 0.447 329 R N 0.351 120.775 120.500 -0.126 0.000 2.120 329 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 329 R C 2.339 178.612 176.300 -0.045 0.000 1.123 329 R CA 1.305 57.362 56.100 -0.071 0.000 0.975 329 R CB -0.245 30.021 30.300 -0.057 0.000 0.866 329 R HN 0.442 nan 8.270 nan 0.000 0.446 330 E N 0.885 121.036 120.200 -0.082 0.000 2.072 330 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 330 E C 2.086 178.745 176.600 0.098 0.000 0.985 330 E CA 0.975 57.384 56.400 0.015 0.000 0.801 330 E CB -0.133 29.573 29.700 0.009 0.000 0.750 330 E HN 0.361 nan 8.360 nan 0.000 0.452 331 I N 1.242 121.850 120.570 0.063 0.000 2.226 331 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 331 I C 2.654 178.836 176.117 0.108 0.000 1.100 331 I CA 1.221 62.613 61.300 0.153 0.000 1.374 331 I CB -0.290 37.786 38.000 0.127 0.000 1.057 331 I HN 0.133 nan 8.210 nan 0.000 0.413 332 E N 1.626 121.850 120.200 0.041 0.000 2.085 332 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 332 E C 2.169 178.799 176.600 0.049 0.000 0.994 332 E CA 1.424 57.844 56.400 0.033 0.000 0.801 332 E CB 0.066 29.765 29.700 -0.000 0.000 0.743 332 E HN 0.385 nan 8.360 nan 0.000 0.453 333 K N 0.089 120.522 120.400 0.054 0.000 2.057 333 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 333 K C 2.315 178.964 176.600 0.081 0.000 1.049 333 K CA 1.234 57.557 56.287 0.061 0.000 0.931 333 K CB -0.073 32.465 32.500 0.064 0.000 0.714 333 K HN 0.193 nan 8.250 nan 0.000 0.440 334 L N 0.731 122.022 121.223 0.113 0.000 2.046 334 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 334 L C 2.242 179.180 176.870 0.113 0.000 1.077 334 L CA 1.320 56.235 54.840 0.126 0.000 0.747 334 L CB -0.344 41.818 42.059 0.173 0.000 0.896 334 L HN 0.235 nan 8.230 nan 0.000 0.432 335 E N -0.004 120.266 120.200 0.116 0.000 2.077 335 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 335 E C 2.198 178.837 176.600 0.064 0.000 0.989 335 E CA 1.504 57.965 56.400 0.102 0.000 0.800 335 E CB -0.076 29.686 29.700 0.104 0.000 0.746 335 E HN 0.622 nan 8.360 nan 0.000 0.452 336 Q N 0.786 120.617 119.800 0.052 0.000 2.187 336 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 336 Q C 2.256 178.279 176.000 0.039 0.000 0.957 336 Q CA 0.587 56.411 55.803 0.035 0.000 0.857 336 Q CB -0.284 28.470 28.738 0.026 0.000 0.929 336 Q HN 0.238 nan 8.270 nan 0.000 0.453 337 L N 1.232 122.485 121.223 0.049 0.000 2.013 337 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 337 L C 2.596 179.495 176.870 0.050 0.000 1.073 337 L CA 2.045 56.916 54.840 0.050 0.000 0.753 337 L CB -0.175 41.921 42.059 0.062 0.000 0.890 337 L HN 0.350 nan 8.230 nan 0.000 0.432 338 E N -0.989 119.244 120.200 0.056 0.000 2.106 338 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 338 E C 2.110 178.735 176.600 0.042 0.000 0.984 338 E CA 0.845 57.277 56.400 0.054 0.000 0.806 338 E CB -0.067 29.671 29.700 0.063 0.000 0.750 338 E HN 0.573 nan 8.360 nan 0.000 0.458 339 A N 0.667 123.508 122.820 0.036 0.000 2.070 339 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 339 A C 1.229 178.825 177.584 0.021 0.000 1.159 339 A CA 1.241 53.292 52.037 0.023 0.000 0.656 339 A CB -0.097 18.912 19.000 0.014 0.000 0.800 339 A HN 0.214 nan 8.150 nan 0.000 0.453 340 A N 0.512 123.347 122.820 0.025 0.000 2.399 340 A HA 0.642 4.962 4.320 -0.000 0.000 0.327 340 A C 0.165 177.766 177.584 0.029 0.000 1.367 340 A CA -0.755 51.296 52.037 0.023 0.000 0.842 340 A CB 0.414 19.426 19.000 0.020 0.000 1.142 340 A HN 0.242 nan 8.150 nan 0.000 0.495 341 R N 0.000 120.518 120.500 0.030 0.000 2.786 341 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 341 R CA 0.000 56.115 56.100 0.026 0.000 0.921 341 R CB 0.000 30.315 30.300 0.025 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535