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 1i2q_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLALLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 D N 0.124 120.524 120.400 0.001 0.000 2.388 3 D HA 0.410 5.050 4.640 -0.000 0.000 0.254 3 D C 0.682 176.981 176.300 -0.002 0.000 1.111 3 D CA -0.675 53.327 54.000 0.003 0.000 0.993 3 D CB 1.742 42.549 40.800 0.011 0.000 1.118 3 D HN 0.447 nan 8.370 nan 0.000 0.502 4 K N -0.047 120.350 120.400 -0.004 0.000 2.057 4 K HA -0.025 4.294 4.320 -0.000 0.000 0.207 4 K C 1.911 178.500 176.600 -0.018 0.000 1.049 4 K CA 0.651 56.933 56.287 -0.009 0.000 0.931 4 K CB -0.470 32.018 32.500 -0.019 0.000 0.714 4 K HN 0.404 nan 8.250 nan 0.000 0.440 5 L N 0.436 121.648 121.223 -0.019 0.000 2.012 5 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 5 L C 1.789 178.648 176.870 -0.019 0.000 1.073 5 L CA 1.782 56.609 54.840 -0.023 0.000 0.748 5 L CB -0.493 41.565 42.059 -0.001 0.000 0.891 5 L HN 0.310 nan 8.230 nan 0.000 0.431 6 T N -1.546 113.001 114.554 -0.013 0.000 2.788 6 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 6 T C 2.051 176.714 174.700 -0.062 0.000 1.044 6 T CA 1.601 63.684 62.100 -0.027 0.000 1.139 6 T CB -0.087 68.770 68.868 -0.019 0.000 0.867 6 T HN 0.331 nan 8.240 nan 0.000 0.454 7 S N 0.733 116.400 115.700 -0.055 0.000 2.368 7 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 7 S C 1.989 176.509 174.600 -0.134 0.000 1.029 7 S CA 0.683 58.830 58.200 -0.089 0.000 0.988 7 S CB -0.446 62.745 63.200 -0.016 0.000 0.838 7 S HN 0.325 nan 8.310 nan 0.000 0.462 8 L N 2.323 123.523 121.223 -0.039 0.000 2.079 8 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 8 L C 2.271 179.112 176.870 -0.049 0.000 1.081 8 L CA 1.758 56.606 54.840 0.013 0.000 0.752 8 L CB -0.621 41.436 42.059 -0.003 0.000 0.896 8 L HN 0.240 nan 8.230 nan 0.000 0.433 9 R N -0.804 119.648 120.500 -0.081 0.000 2.303 9 R HA -0.164 4.176 4.340 -0.000 0.000 0.225 9 R C 2.029 178.248 176.300 -0.136 0.000 1.114 9 R CA 1.288 57.343 56.100 -0.075 0.000 1.007 9 R CB -0.304 29.964 30.300 -0.053 0.000 0.861 9 R HN 0.640 nan 8.270 nan 0.000 0.471 10 Q N -0.940 118.675 119.800 -0.309 0.000 2.187 10 Q HA -0.116 4.223 4.340 -0.000 0.000 0.199 10 Q C 0.775 176.570 176.000 -0.341 0.000 0.957 10 Q CA 1.210 56.760 55.803 -0.422 0.000 0.857 10 Q CB 0.183 28.472 28.738 -0.748 0.000 0.929 10 Q HN 0.476 nan 8.270 nan 0.000 0.453 11 Y N -0.759 119.540 120.300 -0.002 0.000 2.535 11 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 11 Y C 0.621 176.524 175.900 0.005 0.000 1.088 11 Y CA 0.052 58.153 58.100 0.001 0.000 1.285 11 Y CB 0.758 39.209 38.460 -0.015 0.000 1.166 11 Y HN -0.214 nan 8.280 nan 0.000 0.525 12 T N 0.076 114.710 114.554 0.133 0.000 2.893 12 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 12 T C -0.383 174.346 174.700 0.048 0.000 1.027 12 T CA -0.749 61.402 62.100 0.085 0.000 0.988 12 T CB 1.920 70.828 68.868 0.067 0.000 1.043 12 T HN -0.206 nan 8.240 nan 0.000 0.461 13 T N 2.617 117.204 114.554 0.054 0.000 2.814 13 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 13 T C 0.340 175.063 174.700 0.039 0.000 0.956 13 T CA -0.310 61.818 62.100 0.045 0.000 1.123 13 T CB 0.354 69.257 68.868 0.059 0.000 0.902 13 T HN 0.315 nan 8.240 nan 0.000 0.528 14 V N 5.044 124.974 119.914 0.027 0.000 2.498 14 V HA 0.371 4.490 4.120 -0.000 0.000 0.279 14 V C 0.167 176.281 176.094 0.033 0.000 1.048 14 V CA -0.405 61.906 62.300 0.020 0.000 0.967 14 V CB 1.390 33.217 31.823 0.007 0.000 0.988 14 V HN 0.646 nan 8.190 nan 0.000 0.473 15 V N 3.741 123.675 119.914 0.034 0.000 2.656 15 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 15 V C 0.183 176.298 176.094 0.034 0.000 1.051 15 V CA -0.737 61.588 62.300 0.041 0.000 0.893 15 V CB 1.981 33.834 31.823 0.051 0.000 0.999 15 V HN 0.968 nan 8.190 nan 0.000 0.426 16 A N 2.081 124.926 122.820 0.041 0.000 2.290 16 A HA 0.618 4.937 4.320 -0.000 0.000 0.310 16 A C -0.358 177.249 177.584 0.038 0.000 1.202 16 A CA -0.278 51.782 52.037 0.040 0.000 0.837 16 A CB 0.516 19.561 19.000 0.075 0.000 1.139 16 A HN 0.800 nan 8.150 nan 0.000 0.509 17 D N 1.713 122.130 120.400 0.029 0.000 2.518 17 D HA 0.488 5.128 4.640 -0.000 0.000 0.230 17 D C -0.200 176.120 176.300 0.032 0.000 1.138 17 D CA 0.670 54.684 54.000 0.023 0.000 0.964 17 D CB 0.221 41.025 40.800 0.006 0.000 1.011 17 D HN 0.564 nan 8.370 nan 0.000 0.517 18 T N -0.142 114.438 114.554 0.044 0.000 2.770 18 T HA 0.488 4.838 4.350 -0.000 0.000 0.323 18 T C 0.478 175.219 174.700 0.069 0.000 1.683 18 T CA -0.289 61.843 62.100 0.053 0.000 1.024 18 T CB 0.693 69.596 68.868 0.058 0.000 1.557 18 T HN 0.048 nan 8.240 nan 0.000 0.494 19 G N 0.875 109.724 108.800 0.082 0.000 3.233 19 G HA2 0.230 4.190 3.960 -0.000 0.000 0.234 19 G HA3 0.230 4.190 3.960 -0.000 0.000 0.234 19 G C -0.024 174.992 174.900 0.195 0.000 1.137 19 G CA -0.049 45.132 45.100 0.134 0.000 0.763 19 G HN 0.655 nan 8.290 nan 0.000 0.549 20 D N 1.342 121.805 120.400 0.105 0.000 2.347 20 D HA 0.128 4.768 4.640 -0.000 0.000 0.235 20 D C 2.063 178.432 176.300 0.115 0.000 1.149 20 D CA -0.775 53.263 54.000 0.063 0.000 0.850 20 D CB 0.685 41.474 40.800 -0.019 0.000 1.061 20 D HN 0.247 nan 8.370 nan 0.000 0.487 21 I N 1.579 122.261 120.570 0.188 0.000 2.567 21 I HA -0.142 4.028 4.170 -0.000 0.000 0.257 21 I C 1.766 177.929 176.117 0.077 0.000 1.184 21 I CA 0.807 62.189 61.300 0.136 0.000 1.451 21 I CB -0.252 37.843 38.000 0.157 0.000 1.089 21 I HN 0.269 nan 8.210 nan 0.000 0.441 22 A N 1.710 124.562 122.820 0.054 0.000 1.940 22 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 22 A C 2.572 180.159 177.584 0.004 0.000 1.176 22 A CA 1.904 53.950 52.037 0.015 0.000 0.631 22 A CB -0.824 18.175 19.000 -0.001 0.000 0.814 22 A HN 0.605 nan 8.150 nan 0.000 0.446 23 A N -1.105 121.751 122.820 0.060 0.000 1.968 23 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 23 A C 2.082 179.739 177.584 0.122 0.000 1.169 23 A CA 1.629 53.746 52.037 0.134 0.000 0.638 23 A CB -0.409 18.728 19.000 0.230 0.000 0.812 23 A HN 0.416 nan 8.150 nan 0.000 0.446 24 M N 0.255 119.907 119.600 0.086 0.000 2.117 24 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 24 M C 1.811 178.124 176.300 0.021 0.000 1.065 24 M CA 1.609 56.951 55.300 0.071 0.000 1.114 24 M CB -1.302 31.333 32.600 0.058 0.000 1.361 24 M HN 0.399 nan 8.290 nan 0.000 0.408 25 K N 0.088 120.479 120.400 -0.016 0.000 2.097 25 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 25 K C 2.137 178.664 176.600 -0.122 0.000 1.050 25 K CA 0.918 57.175 56.287 -0.050 0.000 0.938 25 K CB -0.212 32.261 32.500 -0.044 0.000 0.718 25 K HN 0.267 nan 8.250 nan 0.000 0.442 26 L N -0.513 120.565 121.223 -0.241 0.000 2.072 26 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 26 L C 1.551 178.065 176.870 -0.592 0.000 1.079 26 L CA 1.244 55.776 54.840 -0.514 0.000 0.752 26 L CB -0.109 41.420 42.059 -0.884 0.000 0.906 26 L HN 0.190 nan 8.230 nan 0.000 0.436 27 Y N -1.315 118.987 120.300 0.004 0.000 2.467 27 Y HA 0.176 4.726 4.550 -0.000 0.000 0.250 27 Y C 0.553 176.455 175.900 0.002 0.000 1.155 27 Y CA -0.963 57.138 58.100 0.002 0.000 1.249 27 Y CB -0.196 38.266 38.460 0.003 0.000 1.146 27 Y HN 0.093 nan 8.280 nan 0.000 0.524 28 Q N 1.273 121.127 119.800 0.091 0.000 2.437 28 Q HA -0.185 4.155 4.340 -0.000 0.000 0.354 28 Q C -2.431 173.614 176.000 0.074 0.000 1.402 28 Q CA -0.114 55.725 55.803 0.061 0.000 1.020 28 Q CB -1.209 27.549 28.738 0.033 0.000 1.220 28 Q HN 0.322 nan 8.270 nan 0.000 0.368 29 P HA -0.065 nan 4.420 nan 0.000 0.276 29 P C 0.109 177.437 177.300 0.047 0.000 1.252 29 P CA -0.149 62.992 63.100 0.068 0.000 0.802 29 P CB 0.934 32.679 31.700 0.075 0.000 1.035 30 Q N -0.028 119.796 119.800 0.040 0.000 2.096 30 Q HA -0.033 4.307 4.340 -0.000 0.000 0.197 30 Q C -0.091 175.927 176.000 0.030 0.000 0.964 30 Q CA 1.167 56.990 55.803 0.034 0.000 0.838 30 Q CB 0.265 29.026 28.738 0.037 0.000 0.906 30 Q HN 0.468 nan 8.270 nan 0.000 0.444 31 D N -1.424 118.997 120.400 0.035 0.000 2.533 31 D HA 0.631 5.271 4.640 -0.000 0.000 0.247 31 D C -1.409 174.910 176.300 0.031 0.000 1.056 31 D CA -0.390 53.626 54.000 0.026 0.000 1.054 31 D CB 1.823 42.642 40.800 0.033 0.000 1.400 31 D HN 0.216 nan 8.370 nan 0.000 0.533 32 A N -0.041 122.792 122.820 0.022 0.000 2.515 32 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 32 A C -0.625 176.972 177.584 0.021 0.000 1.059 32 A CA -0.627 51.428 52.037 0.030 0.000 0.698 32 A CB 1.644 20.666 19.000 0.036 0.000 1.289 32 A HN 0.493 nan 8.150 nan 0.000 0.404 33 T N -0.834 113.735 114.554 0.025 0.000 2.887 33 T HA 0.861 5.211 4.350 -0.000 0.000 0.288 33 T C -0.120 174.591 174.700 0.018 0.000 1.021 33 T CA -0.017 62.094 62.100 0.018 0.000 1.000 33 T CB 1.565 70.444 68.868 0.017 0.000 1.034 33 T HN 1.630 nan 8.240 nan 0.000 0.467 34 T N -0.412 114.146 114.554 0.007 0.000 2.865 34 T HA 0.836 5.186 4.350 -0.000 0.000 0.294 34 T C -1.058 173.613 174.700 -0.049 0.000 1.119 34 T CA -0.942 61.157 62.100 -0.002 0.000 1.007 34 T CB 1.767 70.641 68.868 0.011 0.000 1.225 34 T HN 1.073 nan 8.240 nan 0.000 0.515 35 N N -1.334 117.309 118.700 -0.095 0.000 2.934 35 N HA 0.516 5.256 4.740 -0.000 0.000 0.253 35 N C -2.830 172.521 175.510 -0.264 0.000 1.466 35 N CA -1.849 51.034 53.050 -0.278 0.000 0.858 35 N CB 0.621 38.875 38.487 -0.389 0.000 1.459 35 N HN 0.253 nan 8.380 nan 0.000 0.532 36 P HA -0.131 nan 4.420 nan 0.000 0.216 36 P C 0.728 178.012 177.300 -0.027 0.000 1.153 36 P CA 1.804 64.791 63.100 -0.188 0.000 0.858 36 P CB 0.118 31.703 31.700 -0.192 0.000 0.789 37 S N -0.846 114.886 115.700 0.053 0.000 2.368 37 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 37 S C 1.834 176.486 174.600 0.088 0.000 1.029 37 S CA 1.027 59.316 58.200 0.148 0.000 0.988 37 S CB -1.016 62.349 63.200 0.276 0.000 0.838 37 S HN 0.134 nan 8.310 nan 0.000 0.462 38 L N 0.921 122.180 121.223 0.060 0.000 2.156 38 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 38 L C 2.047 178.946 176.870 0.048 0.000 1.095 38 L CA 0.602 55.473 54.840 0.051 0.000 0.770 38 L CB -0.461 41.624 42.059 0.043 0.000 0.914 38 L HN 0.287 nan 8.230 nan 0.000 0.439 39 I N -0.292 120.297 120.570 0.032 0.000 2.353 39 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 39 I C 2.458 178.608 176.117 0.056 0.000 1.119 39 I CA 1.240 62.567 61.300 0.044 0.000 1.417 39 I CB -0.731 37.276 38.000 0.011 0.000 1.078 39 I HN 0.257 nan 8.210 nan 0.000 0.421 40 L N 1.572 122.823 121.223 0.047 0.000 2.027 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 40 L C 2.151 179.050 176.870 0.048 0.000 1.074 40 L CA 1.849 56.719 54.840 0.051 0.000 0.745 40 L CB -0.860 41.233 42.059 0.056 0.000 0.898 40 L HN 0.196 nan 8.230 nan 0.000 0.433 41 N N 0.327 119.054 118.700 0.045 0.000 2.120 41 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 41 N C 1.853 177.368 175.510 0.007 0.000 1.024 41 N CA 1.573 54.639 53.050 0.027 0.000 0.852 41 N CB -0.574 37.929 38.487 0.026 0.000 1.003 41 N HN 0.504 nan 8.380 nan 0.000 0.424 42 A N 1.127 123.964 122.820 0.028 0.000 1.978 42 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 42 A C 2.274 179.906 177.584 0.080 0.000 1.170 42 A CA 1.785 53.833 52.037 0.018 0.000 0.636 42 A CB -0.688 18.423 19.000 0.185 0.000 0.810 42 A HN 0.327 nan 8.150 nan 0.000 0.448 43 A N -1.129 121.759 122.820 0.114 0.000 2.172 43 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 43 A C 1.925 179.550 177.584 0.069 0.000 1.154 43 A CA 1.295 53.405 52.037 0.122 0.000 0.701 43 A CB -0.257 18.793 19.000 0.084 0.000 0.789 43 A HN 0.529 nan 8.150 nan 0.000 0.465 44 Q N -0.317 119.497 119.800 0.022 0.000 2.389 44 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 44 Q C 0.382 176.364 176.000 -0.029 0.000 0.944 44 Q CA 0.240 56.044 55.803 0.002 0.000 0.908 44 Q CB -0.197 28.539 28.738 -0.004 0.000 1.002 44 Q HN 0.689 nan 8.270 nan 0.000 0.493 45 I N 5.145 125.658 120.570 -0.095 0.000 2.664 45 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 45 I C -1.002 175.078 176.117 -0.062 0.000 1.154 45 I CA -0.932 60.262 61.300 -0.177 0.000 1.402 45 I CB 0.423 38.104 38.000 -0.532 0.000 1.395 45 I HN -0.030 nan 8.210 nan 0.000 0.545 46 P HA -0.269 nan 4.420 nan 0.000 0.216 46 P C 1.125 178.460 177.300 0.059 0.000 1.154 46 P CA 1.724 64.834 63.100 0.017 0.000 0.865 46 P CB 0.011 31.713 31.700 0.004 0.000 0.789 47 E N -1.469 118.769 120.200 0.063 0.000 2.338 47 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 47 E C 1.263 178.035 176.600 0.286 0.000 1.007 47 E CA 0.718 57.201 56.400 0.138 0.000 0.849 47 E CB -0.810 28.968 29.700 0.131 0.000 0.774 47 E HN 0.206 nan 8.360 nan 0.000 0.506 48 Y N 0.702 121.003 120.300 0.003 0.000 2.529 48 Y HA 0.183 4.733 4.550 -0.000 0.000 0.290 48 Y C 2.066 177.966 175.900 0.000 0.000 1.177 48 Y CA -0.203 57.897 58.100 0.000 0.000 1.305 48 Y CB -0.172 38.289 38.460 0.001 0.000 1.047 48 Y HN 0.042 nan 8.280 nan 0.000 0.522 49 R N 1.313 121.902 120.500 0.149 0.000 2.103 49 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 49 R C 1.818 178.147 176.300 0.049 0.000 1.142 49 R CA 1.730 57.879 56.100 0.082 0.000 0.960 49 R CB -0.203 30.133 30.300 0.060 0.000 0.858 49 R HN 0.198 nan 8.270 nan 0.000 0.439 50 K N -0.093 120.330 120.400 0.038 0.000 2.147 50 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 50 K C 2.007 178.595 176.600 -0.019 0.000 1.049 50 K CA 1.530 57.822 56.287 0.009 0.000 0.936 50 K CB -0.177 32.325 32.500 0.003 0.000 0.722 50 K HN 0.227 nan 8.250 nan 0.000 0.446 51 L N 0.657 121.850 121.223 -0.049 0.000 2.093 51 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 51 L C 2.317 179.155 176.870 -0.053 0.000 1.085 51 L CA 1.011 55.791 54.840 -0.099 0.000 0.755 51 L CB -0.451 41.480 42.059 -0.212 0.000 0.904 51 L HN 0.155 nan 8.230 nan 0.000 0.435 52 I N -0.112 120.452 120.570 -0.010 0.000 2.202 52 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 52 I C 2.155 178.283 176.117 0.018 0.000 1.091 52 I CA 1.163 62.470 61.300 0.011 0.000 1.368 52 I CB -0.451 37.570 38.000 0.034 0.000 1.058 52 I HN 0.252 nan 8.210 nan 0.000 0.410 53 D N 1.070 121.482 120.400 0.020 0.000 2.123 53 D HA -0.191 4.448 4.640 -0.000 0.000 0.196 53 D C 1.752 178.072 176.300 0.033 0.000 0.992 53 D CA 1.330 55.346 54.000 0.026 0.000 0.833 53 D CB -0.424 40.390 40.800 0.023 0.000 0.954 53 D HN 0.354 nan 8.370 nan 0.000 0.455 54 D N 0.650 121.061 120.400 0.019 0.000 2.117 54 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 54 D C 2.052 178.395 176.300 0.071 0.000 0.987 54 D CA 1.112 55.130 54.000 0.031 0.000 0.829 54 D CB -0.103 40.688 40.800 -0.014 0.000 0.961 54 D HN 0.129 nan 8.370 nan 0.000 0.460 55 A N 0.916 123.757 122.820 0.035 0.000 1.877 55 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 55 A C 2.600 180.279 177.584 0.158 0.000 1.186 55 A CA 1.270 53.347 52.037 0.067 0.000 0.620 55 A CB -0.830 18.172 19.000 0.003 0.000 0.822 55 A HN 0.129 nan 8.150 nan 0.000 0.443 56 V N -0.101 119.871 119.914 0.098 0.000 2.295 56 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 56 V C 3.079 179.227 176.094 0.090 0.000 1.049 56 V CA 2.017 64.368 62.300 0.086 0.000 1.024 56 V CB -1.301 30.552 31.823 0.051 0.000 0.648 56 V HN 0.632 nan 8.190 nan 0.000 0.447 57 A N -0.883 121.992 122.820 0.091 0.000 1.883 57 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 57 A C 1.980 179.622 177.584 0.098 0.000 1.186 57 A CA 2.155 54.238 52.037 0.075 0.000 0.624 57 A CB -1.047 17.996 19.000 0.072 0.000 0.822 57 A HN 0.740 nan 8.150 nan 0.000 0.444 58 W N 0.662 121.947 121.300 -0.026 0.000 2.338 58 W HA -0.158 4.502 4.660 -0.000 0.000 0.304 58 W C 2.426 178.928 176.519 -0.027 0.000 1.212 58 W CA 2.380 59.708 57.345 -0.029 0.000 1.264 58 W CB -0.207 29.229 29.460 -0.039 0.000 1.142 58 W HN 0.368 nan 8.180 nan 0.000 0.512 59 A N 0.460 123.346 122.820 0.111 0.000 1.902 59 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 59 A C 1.942 179.413 177.584 -0.190 0.000 1.181 59 A CA 1.975 53.962 52.037 -0.083 0.000 0.623 59 A CB -0.757 18.308 19.000 0.108 0.000 0.818 59 A HN 0.380 nan 8.150 nan 0.000 0.443 60 K N -0.685 119.654 120.400 -0.102 0.000 2.283 60 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 60 K C 1.832 178.343 176.600 -0.149 0.000 1.048 60 K CA 0.992 57.220 56.287 -0.098 0.000 0.948 60 K CB -0.005 32.467 32.500 -0.047 0.000 0.742 60 K HN 0.395 nan 8.250 nan 0.000 0.458 61 Q N -0.004 119.662 119.800 -0.223 0.000 2.424 61 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 61 Q C 1.552 177.349 176.000 -0.339 0.000 0.933 61 Q CA 0.764 56.420 55.803 -0.246 0.000 0.929 61 Q CB 0.613 29.209 28.738 -0.237 0.000 1.037 61 Q HN 0.305 nan 8.270 nan 0.000 0.511 62 Q N -0.261 119.258 119.800 -0.467 0.000 2.339 62 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 62 Q C 0.972 176.816 176.000 -0.259 0.000 0.925 62 Q CA 0.407 55.931 55.803 -0.465 0.000 0.898 62 Q CB 0.765 29.062 28.738 -0.736 0.000 1.013 62 Q HN 0.266 nan 8.270 nan 0.000 0.504 63 S N -1.037 114.542 115.700 -0.201 0.000 2.611 63 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 63 S C -0.462 174.082 174.600 -0.094 0.000 1.156 63 S CA -0.826 57.300 58.200 -0.124 0.000 0.817 63 S CB 0.612 63.752 63.200 -0.101 0.000 1.122 63 S HN 0.011 nan 8.310 nan 0.000 0.466 64 N N 0.761 119.422 118.700 -0.066 0.000 2.204 64 N HA 0.178 4.918 4.740 -0.000 0.000 0.219 64 N C -1.115 174.373 175.510 -0.036 0.000 1.151 64 N CA -0.051 52.970 53.050 -0.049 0.000 0.867 64 N CB 0.338 38.800 38.487 -0.041 0.000 1.043 64 N HN 0.681 nan 8.380 nan 0.000 0.516 65 D N 1.209 121.587 120.400 -0.037 0.000 2.317 65 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 65 D C 1.172 177.460 176.300 -0.019 0.000 1.112 65 D CA -0.283 53.702 54.000 -0.024 0.000 0.840 65 D CB 1.532 42.319 40.800 -0.022 0.000 1.078 65 D HN -0.007 nan 8.370 nan 0.000 0.486 66 R N 3.279 123.771 120.500 -0.013 0.000 2.091 66 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 66 R C 1.812 178.112 176.300 -0.000 0.000 1.136 66 R CA 1.890 57.987 56.100 -0.006 0.000 0.959 66 R CB 0.005 30.303 30.300 -0.003 0.000 0.856 66 R HN 0.510 nan 8.270 nan 0.000 0.437 67 A N 0.569 123.389 122.820 0.000 0.000 1.865 67 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 67 A C 2.097 179.685 177.584 0.007 0.000 1.191 67 A CA 1.690 53.730 52.037 0.005 0.000 0.623 67 A CB -0.732 18.271 19.000 0.005 0.000 0.826 67 A HN 0.590 nan 8.150 nan 0.000 0.444 68 Q N -0.727 119.073 119.800 0.000 0.000 2.167 68 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 68 Q C 2.172 178.175 176.000 0.005 0.000 0.970 68 Q CA 1.560 57.363 55.803 0.001 0.000 0.855 68 Q CB -0.159 28.571 28.738 -0.014 0.000 0.911 68 Q HN 0.803 nan 8.270 nan 0.000 0.438 69 Q N 0.140 119.938 119.800 -0.004 0.000 2.084 69 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 69 Q C 2.139 178.156 176.000 0.030 0.000 0.978 69 Q CA 1.508 57.311 55.803 0.001 0.000 0.844 69 Q CB -0.091 28.641 28.738 -0.010 0.000 0.898 69 Q HN 0.480 nan 8.270 nan 0.000 0.426 70 I N 0.077 120.662 120.570 0.025 0.000 2.226 70 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 70 I C 2.188 178.329 176.117 0.040 0.000 1.100 70 I CA 0.863 62.182 61.300 0.031 0.000 1.374 70 I CB -0.231 37.783 38.000 0.024 0.000 1.057 70 I HN 0.050 nan 8.210 nan 0.000 0.413 71 V N 0.533 120.470 119.914 0.039 0.000 2.358 71 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 71 V C 2.050 178.185 176.094 0.069 0.000 1.047 71 V CA 1.876 64.203 62.300 0.043 0.000 1.035 71 V CB -0.599 31.246 31.823 0.036 0.000 0.658 71 V HN 0.367 nan 8.190 nan 0.000 0.452 72 D N 0.424 120.882 120.400 0.098 0.000 2.144 72 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 72 D C 2.212 178.648 176.300 0.226 0.000 0.984 72 D CA 1.609 55.731 54.000 0.203 0.000 0.834 72 D CB -0.260 40.661 40.800 0.202 0.000 0.955 72 D HN 0.424 nan 8.370 nan 0.000 0.465 73 A N 0.150 123.061 122.820 0.152 0.000 1.898 73 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 73 A C 2.361 179.978 177.584 0.056 0.000 1.181 73 A CA 1.918 54.028 52.037 0.121 0.000 0.620 73 A CB -0.809 18.241 19.000 0.085 0.000 0.819 73 A HN 0.194 nan 8.150 nan 0.000 0.442 74 T N 0.172 114.751 114.554 0.041 0.000 2.777 74 T HA -0.105 4.244 4.350 -0.000 0.000 0.266 74 T C 1.484 176.176 174.700 -0.014 0.000 1.040 74 T CA 1.492 63.600 62.100 0.014 0.000 1.141 74 T CB -0.351 68.528 68.868 0.019 0.000 0.868 74 T HN 0.443 nan 8.240 nan 0.000 0.444 75 D N 0.808 121.202 120.400 -0.010 0.000 2.117 75 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 75 D C 2.195 178.410 176.300 -0.142 0.000 0.982 75 D CA 0.999 54.965 54.000 -0.056 0.000 0.828 75 D CB -0.206 40.576 40.800 -0.030 0.000 0.967 75 D HN 0.179 nan 8.370 nan 0.000 0.464 76 K N 0.742 121.053 120.400 -0.148 0.000 2.097 76 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 76 K C 1.950 178.404 176.600 -0.244 0.000 1.049 76 K CA 0.450 56.553 56.287 -0.306 0.000 0.933 76 K CB -0.535 31.777 32.500 -0.312 0.000 0.717 76 K HN 0.036 nan 8.250 nan 0.000 0.442 77 L N 0.252 121.396 121.223 -0.133 0.000 2.046 77 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 77 L C 2.031 178.828 176.870 -0.121 0.000 1.077 77 L CA 2.210 56.986 54.840 -0.107 0.000 0.747 77 L CB -1.027 41.005 42.059 -0.044 0.000 0.896 77 L HN 0.202 nan 8.230 nan 0.000 0.432 78 A N -1.255 121.498 122.820 -0.111 0.000 1.933 78 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 78 A C 2.242 179.739 177.584 -0.145 0.000 1.175 78 A CA 1.890 53.871 52.037 -0.092 0.000 0.628 78 A CB -1.004 17.954 19.000 -0.069 0.000 0.814 78 A HN 0.315 nan 8.150 nan 0.000 0.444 79 V N 0.791 120.532 119.914 -0.288 0.000 2.453 79 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 79 V C 2.225 178.101 176.094 -0.364 0.000 1.048 79 V CA 1.952 63.931 62.300 -0.536 0.000 1.049 79 V CB -0.934 30.408 31.823 -0.801 0.000 0.672 79 V HN 0.524 nan 8.190 nan 0.000 0.457 80 N N 0.345 118.869 118.700 -0.294 0.000 2.120 80 N HA -0.068 4.671 4.740 -0.000 0.000 0.188 80 N C 1.743 177.133 175.510 -0.200 0.000 1.024 80 N CA 1.463 54.369 53.050 -0.240 0.000 0.852 80 N CB -0.301 38.050 38.487 -0.226 0.000 1.003 80 N HN 0.424 nan 8.380 nan 0.000 0.424 81 I N 0.279 120.739 120.570 -0.183 0.000 2.315 81 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 81 I C 2.308 178.387 176.117 -0.064 0.000 1.117 81 I CA 1.122 62.319 61.300 -0.173 0.000 1.404 81 I CB -0.519 37.430 38.000 -0.086 0.000 1.071 81 I HN 0.147 nan 8.210 nan 0.000 0.419 82 G N 0.869 109.672 108.800 0.006 0.000 2.408 82 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 82 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 82 G C 1.546 176.511 174.900 0.108 0.000 1.150 82 G CA 0.306 45.477 45.100 0.119 0.000 0.776 82 G HN 0.132 nan 8.290 nan 0.000 0.542 83 L N 0.794 122.057 121.223 0.067 0.000 2.083 83 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 83 L C 2.732 179.592 176.870 -0.016 0.000 1.083 83 L CA 1.286 56.144 54.840 0.031 0.000 0.752 83 L CB -0.634 41.397 42.059 -0.046 0.000 0.899 83 L HN 0.166 nan 8.230 nan 0.000 0.433 84 E N -0.573 119.593 120.200 -0.058 0.000 2.106 84 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 84 E C 2.390 178.981 176.600 -0.015 0.000 0.984 84 E CA 1.046 57.410 56.400 -0.061 0.000 0.806 84 E CB -0.117 29.503 29.700 -0.132 0.000 0.750 84 E HN 0.480 nan 8.360 nan 0.000 0.458 85 I N 0.747 121.318 120.570 0.003 0.000 2.353 85 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 85 I C 2.300 178.425 176.117 0.014 0.000 1.119 85 I CA 0.627 61.942 61.300 0.024 0.000 1.417 85 I CB -0.202 37.820 38.000 0.038 0.000 1.078 85 I HN 0.026 nan 8.210 nan 0.000 0.421 86 L N 0.585 121.813 121.223 0.007 0.000 2.353 86 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 86 L C 2.228 179.095 176.870 -0.005 0.000 1.133 86 L CA 1.214 56.051 54.840 -0.005 0.000 0.798 86 L CB -0.491 41.562 42.059 -0.009 0.000 0.922 86 L HN 0.225 nan 8.230 nan 0.000 0.445 87 K N -0.132 120.267 120.400 -0.002 0.000 2.366 87 K HA 0.002 4.321 4.320 -0.000 0.000 0.198 87 K C 1.630 178.231 176.600 0.001 0.000 1.044 87 K CA 0.753 57.038 56.287 -0.003 0.000 0.973 87 K CB 0.197 32.694 32.500 -0.006 0.000 0.767 87 K HN 0.329 nan 8.250 nan 0.000 0.475 88 L N 0.330 121.558 121.223 0.007 0.000 2.701 88 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 88 L C 0.242 177.120 176.870 0.013 0.000 1.106 88 L CA -0.363 54.483 54.840 0.011 0.000 0.898 88 L CB 0.877 42.947 42.059 0.020 0.000 1.188 88 L HN -0.105 nan 8.230 nan 0.000 0.508 89 V N -3.742 116.178 119.914 0.010 0.000 2.680 89 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 89 V C -2.047 174.048 176.094 0.001 0.000 1.052 89 V CA -1.400 60.907 62.300 0.011 0.000 0.908 89 V CB 1.744 33.576 31.823 0.015 0.000 1.001 89 V HN -0.135 nan 8.190 nan 0.000 0.431 90 P HA 0.206 nan 4.420 nan 0.000 0.235 90 P C 0.791 178.087 177.300 -0.007 0.000 1.177 90 P CA 0.979 64.078 63.100 -0.001 0.000 0.785 90 P CB 0.585 32.287 31.700 0.004 0.000 0.885 91 G N 0.497 109.294 108.800 -0.004 0.000 3.182 91 G HA2 0.322 4.281 3.960 -0.000 0.000 0.167 91 G HA3 0.322 4.281 3.960 -0.000 0.000 0.167 91 G C 0.049 174.926 174.900 -0.040 0.000 1.537 91 G CA -0.480 44.614 45.100 -0.010 0.000 1.046 91 G HN 0.018 nan 8.290 nan 0.000 0.580 92 R N -1.209 119.264 120.500 -0.044 0.000 2.782 92 R HA 0.615 4.955 4.340 -0.000 0.000 0.258 92 R C -1.369 174.887 176.300 -0.075 0.000 1.055 92 R CA -0.699 55.347 56.100 -0.090 0.000 1.065 92 R CB 1.954 32.180 30.300 -0.123 0.000 1.172 92 R HN 0.351 nan 8.270 nan 0.000 0.510 93 I N -0.294 120.204 120.570 -0.120 0.000 2.509 93 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 93 I C -0.924 175.132 176.117 -0.103 0.000 1.020 93 I CA -0.104 61.144 61.300 -0.087 0.000 1.088 93 I CB 2.253 40.201 38.000 -0.087 0.000 1.267 93 I HN 0.411 nan 8.210 nan 0.000 0.430 94 S N 4.501 120.173 115.700 -0.046 0.000 2.442 94 S HA 0.664 5.133 4.470 -0.000 0.000 0.297 94 S C -0.562 174.030 174.600 -0.013 0.000 1.131 94 S CA -0.422 57.755 58.200 -0.038 0.000 1.092 94 S CB 0.958 64.153 63.200 -0.009 0.000 0.998 94 S HN 0.693 nan 8.310 nan 0.000 0.478 95 T N 2.786 117.337 114.554 -0.004 0.000 2.812 95 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 95 T C -0.489 174.207 174.700 -0.006 0.000 0.990 95 T CA -0.606 61.511 62.100 0.028 0.000 0.960 95 T CB 1.442 70.396 68.868 0.144 0.000 0.948 95 T HN 0.618 nan 8.240 nan 0.000 0.438 96 E N 2.589 122.760 120.200 -0.048 0.000 2.249 96 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 96 E C 0.263 176.825 176.600 -0.063 0.000 1.016 96 E CA -0.845 55.509 56.400 -0.077 0.000 0.830 96 E CB 0.856 30.455 29.700 -0.169 0.000 1.081 96 E HN 0.529 nan 8.360 nan 0.000 0.395 97 V N 1.856 121.742 119.914 -0.047 0.000 2.881 97 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 97 V C 0.435 176.509 176.094 -0.034 0.000 1.070 97 V CA -0.914 61.367 62.300 -0.032 0.000 1.074 97 V CB 1.302 33.110 31.823 -0.025 0.000 1.012 97 V HN 0.758 nan 8.190 nan 0.000 0.482 98 D N 2.692 123.082 120.400 -0.017 0.000 2.662 98 D HA -0.002 4.638 4.640 -0.000 0.000 0.237 98 D C 1.166 177.471 176.300 0.009 0.000 1.154 98 D CA 1.011 55.010 54.000 -0.001 0.000 0.861 98 D CB 1.347 42.153 40.800 0.010 0.000 1.146 98 D HN 0.953 nan 8.370 nan 0.000 0.518 99 A N 5.372 128.212 122.820 0.033 0.000 2.125 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 99 A C 2.071 179.681 177.584 0.045 0.000 1.156 99 A CA 0.887 52.959 52.037 0.059 0.000 0.671 99 A CB -0.091 19.009 19.000 0.167 0.000 0.794 99 A HN 0.679 nan 8.150 nan 0.000 0.459 100 R N -0.505 120.028 120.500 0.055 0.000 2.285 100 R HA 0.054 4.393 4.340 -0.000 0.000 0.213 100 R C 0.793 177.131 176.300 0.062 0.000 1.068 100 R CA 0.784 56.925 56.100 0.069 0.000 1.004 100 R CB -0.279 30.060 30.300 0.065 0.000 0.873 100 R HN 0.515 nan 8.270 nan 0.000 0.467 101 L N -0.248 120.991 121.223 0.027 0.000 2.628 101 L HA 0.157 4.497 4.340 -0.000 0.000 0.229 101 L C 1.385 178.238 176.870 -0.028 0.000 1.137 101 L CA -0.055 54.797 54.840 0.019 0.000 0.909 101 L CB 0.302 42.365 42.059 0.008 0.000 1.137 101 L HN 0.024 nan 8.230 nan 0.000 0.470 102 S N -0.124 115.512 115.700 -0.107 0.000 2.420 102 S HA -0.164 4.305 4.470 -0.000 0.000 0.237 102 S C 1.085 175.439 174.600 -0.411 0.000 1.023 102 S CA 1.513 59.531 58.200 -0.303 0.000 0.991 102 S CB -0.254 62.659 63.200 -0.479 0.000 0.792 102 S HN 0.479 nan 8.310 nan 0.000 0.488 103 Y N 0.414 120.735 120.300 0.034 0.000 2.607 103 Y HA 0.390 4.940 4.550 -0.000 0.000 0.266 103 Y C 0.220 176.141 175.900 0.035 0.000 1.178 103 Y CA -0.908 57.216 58.100 0.041 0.000 1.226 103 Y CB 0.433 38.921 38.460 0.047 0.000 1.144 103 Y HN 0.040 nan 8.280 nan 0.000 0.528 104 D N -0.440 120.023 120.400 0.105 0.000 2.440 104 D HA 0.163 4.802 4.640 -0.000 0.000 0.252 104 D C 0.735 177.050 176.300 0.025 0.000 1.180 104 D CA 0.065 54.109 54.000 0.073 0.000 0.894 104 D CB 1.441 42.280 40.800 0.065 0.000 1.111 104 D HN 0.058 nan 8.370 nan 0.000 0.544 105 T N 2.281 116.847 114.554 0.019 0.000 2.652 105 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 105 T C 1.516 176.207 174.700 -0.016 0.000 1.039 105 T CA 1.024 63.113 62.100 -0.018 0.000 1.153 105 T CB 0.226 69.078 68.868 -0.027 0.000 0.863 105 T HN 0.392 nan 8.240 nan 0.000 0.428 106 E N 1.235 121.435 120.200 -0.000 0.000 2.051 106 E HA -0.041 4.308 4.350 -0.000 0.000 0.192 106 E C 2.529 179.129 176.600 0.001 0.000 0.991 106 E CA 1.250 57.650 56.400 -0.000 0.000 0.799 106 E CB -0.645 29.059 29.700 0.008 0.000 0.748 106 E HN 0.516 nan 8.360 nan 0.000 0.449 107 A N 0.783 123.608 122.820 0.008 0.000 1.969 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 107 A C 2.472 180.056 177.584 -0.000 0.000 1.169 107 A CA 1.623 53.665 52.037 0.009 0.000 0.635 107 A CB -0.361 18.650 19.000 0.019 0.000 0.810 107 A HN 0.165 nan 8.150 nan 0.000 0.445 108 S N -0.293 115.401 115.700 -0.010 0.000 2.387 108 S HA -0.034 4.435 4.470 -0.000 0.000 0.226 108 S C 1.768 176.354 174.600 -0.024 0.000 1.026 108 S CA 1.195 59.382 58.200 -0.022 0.000 0.972 108 S CB -0.394 62.782 63.200 -0.040 0.000 0.814 108 S HN 0.556 nan 8.310 nan 0.000 0.477 109 I N 1.602 122.157 120.570 -0.025 0.000 2.252 109 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 109 I C 2.672 178.781 176.117 -0.013 0.000 1.102 109 I CA 1.065 62.351 61.300 -0.024 0.000 1.385 109 I CB -0.437 37.548 38.000 -0.026 0.000 1.064 109 I HN 0.263 nan 8.210 nan 0.000 0.414 110 A N 0.591 123.407 122.820 -0.007 0.000 1.902 110 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 110 A C 2.264 179.850 177.584 0.003 0.000 1.181 110 A CA 1.903 53.941 52.037 0.000 0.000 0.623 110 A CB -0.424 18.579 19.000 0.004 0.000 0.818 110 A HN 0.218 nan 8.150 nan 0.000 0.443 111 K N 0.142 120.543 120.400 0.001 0.000 2.057 111 K HA 0.053 4.373 4.320 -0.000 0.000 0.206 111 K C 2.002 178.603 176.600 0.002 0.000 1.050 111 K CA 1.520 57.808 56.287 0.003 0.000 0.935 111 K CB -0.569 31.931 32.500 0.000 0.000 0.715 111 K HN 0.328 nan 8.250 nan 0.000 0.439 112 A N 0.842 123.659 122.820 -0.004 0.000 1.902 112 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 112 A C 1.943 179.531 177.584 0.006 0.000 1.181 112 A CA 1.852 53.887 52.037 -0.003 0.000 0.623 112 A CB -0.439 18.551 19.000 -0.016 0.000 0.818 112 A HN 0.342 nan 8.150 nan 0.000 0.443 113 K N -1.025 119.377 120.400 0.003 0.000 2.148 113 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 113 K C 2.287 178.898 176.600 0.018 0.000 1.050 113 K CA 1.359 57.651 56.287 0.008 0.000 0.942 113 K CB -0.093 32.409 32.500 0.004 0.000 0.724 113 K HN 0.331 nan 8.250 nan 0.000 0.446 114 R N 1.565 122.075 120.500 0.017 0.000 2.075 114 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 114 R C 1.866 178.175 176.300 0.015 0.000 1.126 114 R CA 1.315 57.428 56.100 0.022 0.000 0.963 114 R CB -0.597 29.716 30.300 0.023 0.000 0.858 114 R HN 0.123 nan 8.270 nan 0.000 0.435 115 L N -0.057 121.176 121.223 0.016 0.000 2.056 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 115 L C 2.157 179.084 176.870 0.094 0.000 1.078 115 L CA 0.745 55.597 54.840 0.020 0.000 0.749 115 L CB -0.447 41.644 42.059 0.053 0.000 0.901 115 L HN 0.186 nan 8.230 nan 0.000 0.433 116 I N 0.380 121.008 120.570 0.096 0.000 2.286 116 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 116 I C 2.583 178.751 176.117 0.087 0.000 1.115 116 I CA 1.404 62.770 61.300 0.110 0.000 1.392 116 I CB -0.860 37.164 38.000 0.039 0.000 1.065 116 I HN 0.247 nan 8.210 nan 0.000 0.418 117 K N 1.573 122.000 120.400 0.044 0.000 2.032 117 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 117 K C 2.086 178.689 176.600 0.006 0.000 1.048 117 K CA 1.481 57.786 56.287 0.031 0.000 0.927 117 K CB -0.501 32.019 32.500 0.034 0.000 0.712 117 K HN 0.259 nan 8.250 nan 0.000 0.441 118 L N -0.578 120.613 121.223 -0.053 0.000 2.083 118 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 118 L C 2.174 178.913 176.870 -0.218 0.000 1.083 118 L CA 1.310 56.034 54.840 -0.193 0.000 0.752 118 L CB -0.540 41.319 42.059 -0.333 0.000 0.899 118 L HN 0.192 nan 8.230 nan 0.000 0.433 119 Y N 0.505 120.743 120.300 -0.105 0.000 2.200 119 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 119 Y C 2.584 178.438 175.900 -0.077 0.000 1.137 119 Y CA 1.214 59.255 58.100 -0.098 0.000 1.163 119 Y CB -0.399 38.010 38.460 -0.085 0.000 0.988 119 Y HN 0.246 nan 8.280 nan 0.000 0.518 120 N N 0.059 118.818 118.700 0.099 0.000 2.188 120 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 120 N C 1.208 176.730 175.510 0.021 0.000 1.018 120 N CA 1.484 54.562 53.050 0.047 0.000 0.858 120 N CB -0.466 38.041 38.487 0.034 0.000 0.989 120 N HN 0.332 nan 8.380 nan 0.000 0.426 121 D N 0.359 120.761 120.400 0.004 0.000 2.263 121 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 121 D C 1.212 177.499 176.300 -0.022 0.000 0.971 121 D CA 0.569 54.570 54.000 0.001 0.000 0.867 121 D CB -0.076 40.730 40.800 0.010 0.000 0.929 121 D HN 0.259 nan 8.370 nan 0.000 0.492 122 A N -0.616 122.177 122.820 -0.044 0.000 2.275 122 A HA 0.466 4.785 4.320 -0.000 0.000 0.212 122 A C 1.729 179.307 177.584 -0.011 0.000 1.201 122 A CA 0.851 52.857 52.037 -0.051 0.000 0.843 122 A CB 0.039 18.985 19.000 -0.089 0.000 0.873 122 A HN 0.205 nan 8.150 nan 0.000 0.492 123 G N -0.840 107.963 108.800 0.005 0.000 2.157 123 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.239 123 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.239 123 G C -0.047 174.860 174.900 0.011 0.000 0.982 123 G CA 0.148 45.252 45.100 0.007 0.000 0.650 123 G HN 0.319 nan 8.290 nan 0.000 0.527 124 I N 2.423 123.012 120.570 0.032 0.000 2.342 124 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 124 I C 1.226 177.339 176.117 -0.007 0.000 1.010 124 I CA -0.530 60.781 61.300 0.018 0.000 1.308 124 I CB 0.952 38.987 38.000 0.059 0.000 1.400 124 I HN 0.386 nan 8.210 nan 0.000 0.488 125 S N 4.781 120.458 115.700 -0.038 0.000 2.617 125 S HA 0.254 4.724 4.470 -0.000 0.000 0.269 125 S C 0.909 175.455 174.600 -0.090 0.000 1.292 125 S CA -0.615 57.556 58.200 -0.048 0.000 1.010 125 S CB 0.976 64.150 63.200 -0.043 0.000 0.944 125 S HN 0.534 nan 8.310 nan 0.000 0.536 126 N N 2.005 120.653 118.700 -0.086 0.000 2.272 126 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 126 N C 1.220 176.630 175.510 -0.166 0.000 1.014 126 N CA 1.495 54.471 53.050 -0.123 0.000 0.870 126 N CB -0.557 37.874 38.487 -0.092 0.000 0.975 126 N HN 0.866 nan 8.380 nan 0.000 0.433 127 D N -0.373 119.944 120.400 -0.139 0.000 2.392 127 D HA -0.120 4.520 4.640 -0.000 0.000 0.228 127 D C 0.837 177.030 176.300 -0.178 0.000 1.003 127 D CA 0.489 54.395 54.000 -0.157 0.000 0.917 127 D CB 0.068 40.809 40.800 -0.098 0.000 0.890 127 D HN 0.176 nan 8.370 nan 0.000 0.532 128 R N 0.010 120.398 120.500 -0.188 0.000 2.397 128 R HA 0.368 4.708 4.340 -0.000 0.000 0.241 128 R C 0.243 176.380 176.300 -0.272 0.000 0.914 128 R CA -0.132 55.852 56.100 -0.193 0.000 1.071 128 R CB 1.008 31.212 30.300 -0.159 0.000 1.116 128 R HN 0.273 nan 8.270 nan 0.000 0.524 129 I N 0.795 121.176 120.570 -0.315 0.000 2.785 129 I HA 0.398 4.567 4.170 -0.000 0.000 0.302 129 I C -0.584 175.353 176.117 -0.299 0.000 1.069 129 I CA -0.898 60.181 61.300 -0.369 0.000 1.045 129 I CB 2.442 40.150 38.000 -0.488 0.000 1.236 129 I HN -0.306 nan 8.210 nan 0.000 0.429 130 L N 5.470 126.551 121.223 -0.238 0.000 2.406 130 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 130 L C -0.901 175.905 176.870 -0.107 0.000 0.980 130 L CA -0.765 53.971 54.840 -0.172 0.000 0.831 130 L CB 2.017 44.006 42.059 -0.116 0.000 1.253 130 L HN 0.360 nan 8.230 nan 0.000 0.406 131 I N 3.456 123.978 120.570 -0.081 0.000 2.371 131 I HA 0.197 4.366 4.170 -0.000 0.000 0.290 131 I C 0.293 176.393 176.117 -0.030 0.000 1.028 131 I CA -0.102 61.172 61.300 -0.043 0.000 1.345 131 I CB 1.292 39.271 38.000 -0.035 0.000 1.407 131 I HN 0.571 nan 8.210 nan 0.000 0.501 132 K N 7.041 127.427 120.400 -0.023 0.000 2.211 132 K HA 0.678 4.998 4.320 -0.000 0.000 0.275 132 K C -1.412 175.173 176.600 -0.025 0.000 1.024 132 K CA -0.459 55.819 56.287 -0.014 0.000 0.887 132 K CB 0.923 33.417 32.500 -0.010 0.000 1.084 132 K HN 0.406 nan 8.250 nan 0.000 0.463 133 L N 2.498 123.706 121.223 -0.024 0.000 2.350 133 L HA 0.578 4.917 4.340 -0.000 0.000 0.260 133 L C -0.473 176.372 176.870 -0.041 0.000 1.015 133 L CA -1.000 53.817 54.840 -0.040 0.000 0.821 133 L CB 1.817 43.840 42.059 -0.061 0.000 1.370 133 L HN 0.656 nan 8.230 nan 0.000 0.416 134 A N 0.049 122.837 122.820 -0.053 0.000 2.425 134 A HA 0.430 4.749 4.320 -0.000 0.000 0.249 134 A C 0.542 178.065 177.584 -0.102 0.000 1.084 134 A CA -0.193 51.801 52.037 -0.072 0.000 0.781 134 A CB 0.141 19.089 19.000 -0.086 0.000 1.019 134 A HN 0.691 nan 8.150 nan 0.000 0.490 135 S N 1.773 117.416 115.700 -0.095 0.000 3.227 135 S HA 0.130 4.600 4.470 -0.000 0.000 0.249 135 S C 0.912 175.484 174.600 -0.046 0.000 1.322 135 S CA 0.376 58.528 58.200 -0.080 0.000 1.253 135 S CB -1.233 61.929 63.200 -0.063 0.000 1.076 135 S HN 0.960 nan 8.310 nan 0.000 0.471 136 T N -1.735 112.772 114.554 -0.079 0.000 2.816 136 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 136 T C 1.002 175.672 174.700 -0.050 0.000 0.993 136 T CA -0.869 61.228 62.100 -0.005 0.000 0.994 136 T CB 0.688 69.511 68.868 -0.075 0.000 1.025 136 T HN 0.543 nan 8.240 nan 0.000 0.529 137 W N 0.914 122.087 121.300 -0.213 0.000 2.338 137 W HA -0.206 4.454 4.660 0.000 0.000 0.304 137 W C 1.722 178.102 176.519 -0.232 0.000 1.212 137 W CA 1.595 58.677 57.345 -0.438 0.000 1.264 137 W CB -0.301 28.937 29.460 -0.369 0.000 1.142 137 W HN 0.708 nan 8.180 nan 0.000 0.512 138 Q N -0.065 119.731 119.800 -0.007 0.000 2.124 138 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 138 Q C 2.528 178.424 176.000 -0.174 0.000 0.977 138 Q CA 2.198 57.958 55.803 -0.071 0.000 0.850 138 Q CB -1.259 27.514 28.738 0.058 0.000 0.901 138 Q HN 0.355 nan 8.270 nan 0.000 0.429 139 G N 0.100 108.795 108.800 -0.175 0.000 2.408 139 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.217 139 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.217 139 G C 1.400 176.166 174.900 -0.224 0.000 1.150 139 G CA 0.545 45.541 45.100 -0.174 0.000 0.776 139 G HN 0.309 nan 8.290 nan 0.000 0.542 140 I N 0.156 120.532 120.570 -0.324 0.000 2.252 140 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 140 I C 2.943 178.802 176.117 -0.430 0.000 1.102 140 I CA 0.700 61.765 61.300 -0.392 0.000 1.385 140 I CB -0.119 37.550 38.000 -0.551 0.000 1.064 140 I HN 0.013 nan 8.210 nan 0.000 0.414 141 R N 0.908 121.086 120.500 -0.538 0.000 2.092 141 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 141 R C 2.343 178.495 176.300 -0.247 0.000 1.119 141 R CA 1.459 57.297 56.100 -0.437 0.000 0.970 141 R CB -0.765 29.266 30.300 -0.448 0.000 0.864 141 R HN 0.372 nan 8.270 nan 0.000 0.440 142 A N 1.371 124.070 122.820 -0.203 0.000 1.877 142 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 142 A C 2.425 179.938 177.584 -0.118 0.000 1.186 142 A CA 1.788 53.747 52.037 -0.130 0.000 0.620 142 A CB -0.607 18.330 19.000 -0.105 0.000 0.822 142 A HN 0.334 nan 8.150 nan 0.000 0.443 143 A N -0.316 122.423 122.820 -0.135 0.000 1.902 143 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 143 A C 2.023 179.547 177.584 -0.100 0.000 1.181 143 A CA 1.919 53.893 52.037 -0.105 0.000 0.623 143 A CB -0.605 18.331 19.000 -0.106 0.000 0.818 143 A HN 0.697 nan 8.150 nan 0.000 0.443 144 E N -0.862 119.255 120.200 -0.139 0.000 2.085 144 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 144 E C 2.165 178.713 176.600 -0.086 0.000 0.994 144 E CA 1.660 57.988 56.400 -0.121 0.000 0.801 144 E CB -0.124 29.477 29.700 -0.164 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 Q N 0.616 120.363 119.800 -0.088 0.000 2.046 145 Q HA -0.101 4.238 4.340 -0.000 0.000 0.200 145 Q C 2.187 178.159 176.000 -0.047 0.000 0.975 145 Q CA 1.535 57.301 55.803 -0.062 0.000 0.836 145 Q CB -0.338 28.363 28.738 -0.061 0.000 0.896 145 Q HN 0.408 nan 8.270 nan 0.000 0.428 146 L N 0.560 121.753 121.223 -0.050 0.000 2.042 146 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 146 L C 2.402 179.254 176.870 -0.031 0.000 1.076 146 L CA 1.449 56.266 54.840 -0.039 0.000 0.749 146 L CB -0.564 41.470 42.059 -0.042 0.000 0.893 146 L HN 0.267 nan 8.230 nan 0.000 0.432 147 E N 0.461 120.644 120.200 -0.028 0.000 2.118 147 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 147 E C 2.122 178.717 176.600 -0.009 0.000 0.992 147 E CA 1.186 57.581 56.400 -0.009 0.000 0.804 147 E CB -0.134 29.567 29.700 0.002 0.000 0.741 147 E HN 0.510 nan 8.360 nan 0.000 0.458 148 K N 0.573 120.962 120.400 -0.018 0.000 2.211 148 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 148 K C 1.404 177.996 176.600 -0.014 0.000 1.050 148 K CA 0.764 57.042 56.287 -0.015 0.000 0.945 148 K CB 0.049 32.537 32.500 -0.020 0.000 0.732 148 K HN 0.151 nan 8.250 nan 0.000 0.451 149 E N -0.292 119.898 120.200 -0.017 0.000 2.419 149 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 149 E C 0.375 176.965 176.600 -0.018 0.000 1.040 149 E CA 0.079 56.469 56.400 -0.016 0.000 0.900 149 E CB 0.690 30.380 29.700 -0.018 0.000 1.054 149 E HN 0.413 nan 8.360 nan 0.000 0.462 150 G N 1.767 110.556 108.800 -0.018 0.000 2.136 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 150 G C 0.116 174.990 174.900 -0.043 0.000 0.989 150 G CA -0.173 44.912 45.100 -0.025 0.000 0.682 150 G HN 0.282 nan 8.290 nan 0.000 0.522 151 I N 1.419 121.963 120.570 -0.043 0.000 2.354 151 I HA 0.272 4.441 4.170 -0.000 0.000 0.286 151 I C -0.313 175.764 176.117 -0.067 0.000 1.007 151 I CA -0.993 60.270 61.300 -0.062 0.000 1.167 151 I CB 1.100 39.072 38.000 -0.046 0.000 1.320 151 I HN -0.024 nan 8.210 nan 0.000 0.458 152 N N 5.420 124.047 118.700 -0.121 0.000 2.529 152 N HA 0.348 5.088 4.740 -0.000 0.000 0.278 152 N C -0.815 174.640 175.510 -0.091 0.000 1.146 152 N CA -0.234 52.738 53.050 -0.130 0.000 0.980 152 N CB 1.665 39.895 38.487 -0.429 0.000 1.124 152 N HN 0.484 nan 8.380 nan 0.000 0.458 153 C N 1.001 120.308 119.300 0.011 0.000 2.667 153 C HA 0.429 4.888 4.460 -0.000 0.000 0.323 153 C C 0.430 175.465 174.990 0.075 0.000 1.214 153 C CA -0.902 58.125 59.018 0.014 0.000 1.721 153 C CB 1.349 29.088 27.740 -0.003 0.000 2.275 153 C HN 0.672 nan 8.230 nan 0.000 0.491 154 N N 1.994 120.720 118.700 0.043 0.000 2.564 154 N HA 0.307 5.046 4.740 -0.000 0.000 0.248 154 N C -1.322 174.211 175.510 0.038 0.000 0.986 154 N CA -0.316 52.775 53.050 0.067 0.000 0.921 154 N CB 0.471 38.992 38.487 0.055 0.000 1.136 154 N HN 0.537 nan 8.380 nan 0.000 0.509 155 L N 2.873 124.115 121.223 0.032 0.000 2.295 155 L HA 0.451 4.790 4.340 -0.000 0.000 0.288 155 L C 0.776 177.646 176.870 -0.001 0.000 1.079 155 L CA -0.149 54.687 54.840 -0.006 0.000 0.830 155 L CB -0.127 41.915 42.059 -0.027 0.000 1.200 155 L HN 0.538 nan 8.230 nan 0.000 0.438 156 A N 3.860 126.676 122.820 -0.007 0.000 2.326 156 A HA 0.701 5.021 4.320 -0.000 0.000 0.303 156 A C 0.806 178.229 177.584 -0.270 0.000 1.164 156 A CA -0.605 51.425 52.037 -0.012 0.000 0.929 156 A CB 0.687 19.778 19.000 0.150 0.000 1.363 156 A HN 0.701 nan 8.150 nan 0.000 0.498 157 L N -1.588 119.162 121.223 -0.789 0.000 3.678 157 L HA -0.157 4.183 4.340 -0.000 0.000 0.425 157 L C -0.246 176.155 176.870 -0.782 0.000 1.240 157 L CA -0.111 54.087 54.840 -1.071 0.000 0.876 157 L CB -1.592 40.205 42.059 -0.438 0.000 1.766 157 L HN 0.588 nan 8.230 nan 0.000 0.917 158 L N -0.745 120.039 121.223 -0.730 0.000 2.265 158 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 158 L C 0.647 177.131 176.870 -0.643 0.000 1.058 158 L CA -0.083 54.500 54.840 -0.428 0.000 0.809 158 L CB 0.689 42.626 42.059 -0.204 0.000 1.179 158 L HN 0.055 nan 8.230 nan 0.000 0.429 159 F N 0.815 120.765 119.950 0.000 0.000 2.581 159 F HA 0.175 4.702 4.527 -0.000 0.000 0.278 159 F C 1.317 177.119 175.800 0.004 0.000 1.000 159 F CA -0.034 57.963 58.000 -0.005 0.000 1.230 159 F CB -0.094 38.878 39.000 -0.047 0.000 1.008 159 F HN 0.491 nan 8.300 nan 0.000 0.695 160 S N -0.147 115.686 115.700 0.221 0.000 2.646 160 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 160 S C 0.611 175.285 174.600 0.124 0.000 1.222 160 S CA -0.530 57.751 58.200 0.135 0.000 1.014 160 S CB 0.922 64.183 63.200 0.101 0.000 0.991 160 S HN 0.194 nan 8.310 nan 0.000 0.533 161 F N 1.726 121.668 119.950 -0.013 0.000 2.234 161 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 161 F C 2.355 178.146 175.800 -0.015 0.000 1.087 161 F CA 1.286 59.263 58.000 -0.038 0.000 1.340 161 F CB -0.870 38.081 39.000 -0.081 0.000 1.031 161 F HN 0.780 nan 8.300 nan 0.000 0.500 162 A N -0.040 122.790 122.820 0.016 0.000 1.902 162 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 162 A C 2.160 179.832 177.584 0.147 0.000 1.181 162 A CA 1.866 53.906 52.037 0.004 0.000 0.623 162 A CB -0.803 18.125 19.000 -0.121 0.000 0.818 162 A HN 0.567 nan 8.150 nan 0.000 0.443 163 Q N -0.746 119.166 119.800 0.186 0.000 2.084 163 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 163 Q C 2.477 178.509 176.000 0.053 0.000 0.978 163 Q CA 1.355 57.326 55.803 0.281 0.000 0.844 163 Q CB -0.390 28.462 28.738 0.189 0.000 0.898 163 Q HN 0.689 nan 8.270 nan 0.000 0.426 164 A N 1.352 124.119 122.820 -0.089 0.000 1.883 164 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 164 A C 2.038 179.535 177.584 -0.145 0.000 1.186 164 A CA 1.700 53.665 52.037 -0.119 0.000 0.624 164 A CB -0.585 18.268 19.000 -0.244 0.000 0.822 164 A HN 0.262 nan 8.150 nan 0.000 0.444 165 R N -0.418 119.821 120.500 -0.435 0.000 2.073 165 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 165 R C 2.315 178.499 176.300 -0.194 0.000 1.134 165 R CA 1.569 57.434 56.100 -0.392 0.000 0.952 165 R CB -0.469 29.536 30.300 -0.490 0.000 0.850 165 R HN 0.422 nan 8.270 nan 0.000 0.433 166 A N 0.343 123.133 122.820 -0.050 0.000 1.940 166 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 166 A C 2.476 179.959 177.584 -0.169 0.000 1.176 166 A CA 1.651 53.665 52.037 -0.039 0.000 0.631 166 A CB -0.915 18.116 19.000 0.052 0.000 0.814 166 A HN 0.611 nan 8.150 nan 0.000 0.446 167 C N -1.263 117.952 119.300 -0.142 0.000 2.446 167 C HA 0.095 4.555 4.460 -0.000 0.000 0.277 167 C C 3.336 178.188 174.990 -0.230 0.000 1.275 167 C CA 0.738 59.668 59.018 -0.148 0.000 1.727 167 C CB -1.276 26.437 27.740 -0.045 0.000 2.010 167 C HN 0.713 nan 8.230 nan 0.000 0.486 168 A N 0.590 123.174 122.820 -0.392 0.000 1.902 168 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 168 A C 1.955 179.154 177.584 -0.643 0.000 1.181 168 A CA 1.662 53.202 52.037 -0.828 0.000 0.623 168 A CB -0.578 17.383 19.000 -1.731 0.000 0.818 168 A HN 0.724 nan 8.150 nan 0.000 0.443 169 E N -0.346 119.584 120.200 -0.449 0.000 2.268 169 E HA -0.009 4.340 4.350 -0.000 0.000 0.195 169 E C 1.905 178.422 176.600 -0.139 0.000 0.995 169 E CA 0.672 56.953 56.400 -0.198 0.000 0.836 169 E CB -0.190 29.450 29.700 -0.101 0.000 0.763 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 A N 0.458 123.167 122.820 -0.185 0.000 2.208 170 A HA 0.229 4.549 4.320 -0.000 0.000 0.209 170 A C 1.721 179.235 177.584 -0.117 0.000 1.161 170 A CA 0.694 52.632 52.037 -0.165 0.000 0.782 170 A CB -0.294 18.574 19.000 -0.221 0.000 0.816 170 A HN 0.294 nan 8.150 nan 0.000 0.477 171 G N -0.199 108.532 108.800 -0.114 0.000 2.198 171 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.257 171 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.257 171 G C 0.389 175.264 174.900 -0.043 0.000 1.042 171 G CA 0.519 45.580 45.100 -0.065 0.000 0.791 171 G HN 1.746 nan 8.290 nan 0.000 0.502 172 V N -2.795 117.085 119.914 -0.057 0.000 2.963 172 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 172 V C 1.582 177.707 176.094 0.051 0.000 1.077 172 V CA 0.375 62.677 62.300 0.003 0.000 1.124 172 V CB 0.933 32.749 31.823 -0.012 0.000 0.987 172 V HN 0.423 nan 8.190 nan 0.000 0.487 173 F N 3.302 123.241 119.950 -0.018 0.000 2.134 173 F HA 0.194 4.721 4.527 -0.000 0.000 0.299 173 F C 0.668 176.484 175.800 0.027 0.000 1.097 173 F CA 2.034 60.035 58.000 0.001 0.000 1.264 173 F CB 0.261 39.256 39.000 -0.008 0.000 1.001 173 F HN 0.601 nan 8.300 nan 0.000 0.479 174 L N 0.217 121.550 121.223 0.183 0.000 2.582 174 L HA 0.436 4.775 4.340 -0.000 0.000 0.257 174 L C -1.451 175.482 176.870 0.106 0.000 0.974 174 L CA -1.069 53.845 54.840 0.123 0.000 0.851 174 L CB 2.106 44.316 42.059 0.251 0.000 1.424 174 L HN 0.048 nan 8.230 nan 0.000 0.412 175 I N -0.389 120.231 120.570 0.083 0.000 2.646 175 I HA 0.649 4.818 4.170 -0.000 0.000 0.299 175 I C -0.860 175.284 176.117 0.045 0.000 1.036 175 I CA -0.511 60.821 61.300 0.052 0.000 1.074 175 I CB 2.321 40.340 38.000 0.032 0.000 1.258 175 I HN 0.468 nan 8.210 nan 0.000 0.430 176 S N 5.269 121.001 115.700 0.054 0.000 2.269 176 S HA 0.406 4.876 4.470 -0.000 0.000 0.194 176 S C -2.544 172.130 174.600 0.123 0.000 1.547 176 S CA -1.044 57.212 58.200 0.093 0.000 1.186 176 S CB 0.475 63.783 63.200 0.179 0.000 1.069 176 S HN 0.535 nan 8.310 nan 0.000 0.473 177 P HA 0.196 nan 4.420 nan 0.000 0.276 177 P C -0.807 176.515 177.300 0.037 0.000 1.235 177 P CA -0.390 62.689 63.100 -0.034 0.000 0.772 177 P CB 0.295 31.955 31.700 -0.066 0.000 0.871 178 F N 3.198 122.893 119.950 -0.426 0.000 2.515 178 F HA 0.019 4.546 4.527 -0.000 0.000 0.353 178 F C 1.769 177.470 175.800 -0.166 0.000 1.213 178 F CA -0.478 57.333 58.000 -0.315 0.000 1.194 178 F CB -0.638 38.181 39.000 -0.302 0.000 1.488 178 F HN 0.066 nan 8.300 nan 0.000 0.619 179 V N 2.578 122.399 119.914 -0.154 0.000 2.231 179 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 179 V C 2.466 178.553 176.094 -0.012 0.000 1.054 179 V CA 2.468 64.711 62.300 -0.096 0.000 1.015 179 V CB -1.190 30.520 31.823 -0.189 0.000 0.638 179 V HN 0.795 nan 8.190 nan 0.000 0.444 180 G N -0.437 108.312 108.800 -0.085 0.000 2.422 180 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 180 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 180 G C 1.701 176.665 174.900 0.107 0.000 1.146 180 G CA 0.650 45.759 45.100 0.016 0.000 0.769 180 G HN 0.467 nan 8.290 nan 0.000 0.547 181 R N -0.220 120.396 120.500 0.193 0.000 2.148 181 R HA 0.116 4.456 4.340 -0.000 0.000 0.227 181 R C 2.434 178.897 176.300 0.272 0.000 1.103 181 R CA 0.615 56.876 56.100 0.268 0.000 0.983 181 R CB -0.279 30.287 30.300 0.442 0.000 0.874 181 R HN 0.406 nan 8.270 nan 0.000 0.451 182 I N 0.526 121.278 120.570 0.304 0.000 2.286 182 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 182 I C 2.284 178.588 176.117 0.311 0.000 1.104 182 I CA 0.679 62.159 61.300 0.300 0.000 1.397 182 I CB -0.179 37.976 38.000 0.259 0.000 1.072 182 I HN 0.121 nan 8.210 nan 0.000 0.417 183 L N 1.044 122.361 121.223 0.157 0.000 2.017 183 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 183 L C 1.955 178.910 176.870 0.141 0.000 1.073 183 L CA 2.028 56.900 54.840 0.054 0.000 0.745 183 L CB -0.810 41.241 42.059 -0.013 0.000 0.894 183 L HN 0.153 nan 8.230 nan 0.000 0.432 184 D N -1.078 119.410 120.400 0.148 0.000 2.133 184 D HA -0.289 4.351 4.640 -0.000 0.000 0.195 184 D C 1.777 178.155 176.300 0.130 0.000 0.997 184 D CA 1.737 55.811 54.000 0.123 0.000 0.840 184 D CB -0.514 40.351 40.800 0.108 0.000 0.947 184 D HN 0.603 nan 8.370 nan 0.000 0.452 185 W N 0.342 121.640 121.300 -0.003 0.000 2.355 185 W HA -0.233 4.427 4.660 -0.001 0.000 0.309 185 W C 2.112 178.556 176.519 -0.125 0.000 1.206 185 W CA 1.287 58.572 57.345 -0.099 0.000 1.284 185 W CB -0.568 28.782 29.460 -0.182 0.000 1.145 185 W HN -0.022 nan 8.180 nan 0.000 0.502 186 Y N 0.612 121.066 120.300 0.257 0.000 2.293 186 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 186 Y C 2.434 178.366 175.900 0.053 0.000 1.137 186 Y CA 2.008 60.198 58.100 0.150 0.000 1.202 186 Y CB -0.643 37.894 38.460 0.127 0.000 0.990 186 Y HN -0.108 nan 8.280 nan 0.000 0.537 187 K N -0.513 119.998 120.400 0.186 0.000 2.057 187 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 187 K C 2.269 178.866 176.600 -0.005 0.000 1.050 187 K CA 1.147 57.526 56.287 0.153 0.000 0.935 187 K CB -0.246 32.334 32.500 0.134 0.000 0.715 187 K HN 0.265 nan 8.250 nan 0.000 0.439 188 A N 1.161 123.907 122.820 -0.123 0.000 2.021 188 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 188 A C 1.325 178.699 177.584 -0.350 0.000 1.163 188 A CA 0.907 52.816 52.037 -0.213 0.000 0.676 188 A CB 0.050 18.916 19.000 -0.222 0.000 0.818 188 A HN 0.208 nan 8.150 nan 0.000 0.453 189 N N -0.395 117.952 118.700 -0.589 0.000 2.204 189 N HA 0.103 4.843 4.740 -0.000 0.000 0.219 189 N C -0.669 174.562 175.510 -0.464 0.000 1.151 189 N CA 0.301 52.923 53.050 -0.714 0.000 0.867 189 N CB 0.980 38.570 38.487 -1.495 0.000 1.043 189 N HN 0.227 nan 8.380 nan 0.000 0.516 190 T N -0.333 114.080 114.554 -0.236 0.000 2.906 190 T HA 0.074 4.424 4.350 -0.000 0.000 0.295 190 T C 0.814 175.510 174.700 -0.006 0.000 1.075 190 T CA -0.540 61.530 62.100 -0.050 0.000 1.005 190 T CB 2.794 71.751 68.868 0.149 0.000 1.136 190 T HN -0.000 nan 8.240 nan 0.000 0.498 191 D N 1.560 121.965 120.400 0.008 0.000 2.097 191 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 191 D C 0.788 177.083 176.300 -0.008 0.000 0.989 191 D CA 1.284 55.281 54.000 -0.006 0.000 0.827 191 D CB 0.125 40.920 40.800 -0.007 0.000 0.966 191 D HN 0.355 nan 8.370 nan 0.000 0.456 192 K N -0.033 120.363 120.400 -0.006 0.000 2.412 192 K HA 0.011 4.330 4.320 -0.000 0.000 0.284 192 K C 0.312 176.879 176.600 -0.055 0.000 1.046 192 K CA -0.122 56.099 56.287 -0.110 0.000 0.999 192 K CB 0.517 32.861 32.500 -0.261 0.000 0.941 192 K HN -0.044 nan 8.250 nan 0.000 0.474 193 K N 2.823 123.183 120.400 -0.066 0.000 2.367 193 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 193 K C -0.280 176.365 176.600 0.076 0.000 1.060 193 K CA 0.571 56.892 56.287 0.056 0.000 1.022 193 K CB 0.753 33.272 32.500 0.030 0.000 0.894 193 K HN 0.618 nan 8.250 nan 0.000 0.540 194 E N 0.380 120.514 120.200 -0.109 0.000 2.210 194 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 194 E C -1.363 175.101 176.600 -0.226 0.000 0.883 194 E CA -0.675 55.703 56.400 -0.036 0.000 0.761 194 E CB 1.579 31.261 29.700 -0.030 0.000 1.156 194 E HN -0.101 nan 8.360 nan 0.000 0.412 195 Y N 0.364 120.677 120.300 0.022 0.000 2.409 195 Y HA 0.492 5.042 4.550 -0.000 0.000 0.343 195 Y C 0.266 176.171 175.900 0.010 0.000 0.973 195 Y CA -1.045 57.063 58.100 0.013 0.000 1.064 195 Y CB 1.773 40.239 38.460 0.010 0.000 1.207 195 Y HN 0.571 nan 8.280 nan 0.000 0.452 196 A N 4.309 127.204 122.820 0.125 0.000 2.407 196 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 196 A C -1.725 175.915 177.584 0.093 0.000 1.082 196 A CA -1.210 50.874 52.037 0.078 0.000 0.785 196 A CB 0.106 19.131 19.000 0.042 0.000 1.020 196 A HN 0.660 nan 8.150 nan 0.000 0.489 197 P HA -0.259 nan 4.420 nan 0.000 0.216 197 P C 1.542 178.865 177.300 0.038 0.000 1.154 197 P CA 2.651 65.779 63.100 0.046 0.000 0.865 197 P CB 0.140 31.853 31.700 0.022 0.000 0.789 198 A N 0.074 122.913 122.820 0.031 0.000 2.067 198 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 198 A C 1.884 179.488 177.584 0.034 0.000 1.158 198 A CA 1.502 53.552 52.037 0.022 0.000 0.661 198 A CB -0.985 18.024 19.000 0.015 0.000 0.801 198 A HN 0.432 nan 8.150 nan 0.000 0.452 199 E N -0.508 119.730 120.200 0.064 0.000 2.498 199 E HA 0.041 4.391 4.350 -0.000 0.000 0.203 199 E C -0.301 176.361 176.600 0.103 0.000 1.013 199 E CA -0.383 56.071 56.400 0.090 0.000 0.927 199 E CB -0.188 29.583 29.700 0.119 0.000 1.012 199 E HN 0.361 nan 8.360 nan 0.000 0.482 200 D N 2.613 123.045 120.400 0.055 0.000 2.472 200 D HA -0.008 4.632 4.640 -0.000 0.000 0.248 200 D C -1.447 174.756 176.300 -0.162 0.000 1.174 200 D CA -1.659 52.297 54.000 -0.073 0.000 0.883 200 D CB 1.499 42.288 40.800 -0.019 0.000 1.149 200 D HN -0.058 nan 8.370 nan 0.000 0.488 201 P HA -0.110 nan 4.420 nan 0.000 0.216 201 P C 1.258 178.458 177.300 -0.165 0.000 1.150 201 P CA 1.432 64.304 63.100 -0.378 0.000 0.843 201 P CB 0.136 31.347 31.700 -0.815 0.000 0.787 202 G N -0.596 108.144 108.800 -0.100 0.000 2.402 202 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 202 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 202 G C 1.623 176.529 174.900 0.011 0.000 1.162 202 G CA 0.607 45.704 45.100 -0.005 0.000 0.777 202 G HN 0.155 nan 8.290 nan 0.000 0.539 203 V N 0.542 120.461 119.914 0.008 0.000 2.295 203 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 203 V C 3.035 179.137 176.094 0.013 0.000 1.049 203 V CA 1.460 63.776 62.300 0.027 0.000 1.024 203 V CB -0.367 31.470 31.823 0.024 0.000 0.648 203 V HN 0.241 nan 8.190 nan 0.000 0.447 204 V N -0.247 119.662 119.914 -0.008 0.000 2.343 204 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 204 V C 2.684 178.789 176.094 0.018 0.000 1.051 204 V CA 2.356 64.655 62.300 -0.002 0.000 1.036 204 V CB -0.701 31.105 31.823 -0.027 0.000 0.654 204 V HN 0.640 nan 8.190 nan 0.000 0.451 205 S N -0.256 115.453 115.700 0.015 0.000 2.356 205 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 205 S C 1.980 176.618 174.600 0.064 0.000 1.032 205 S CA 2.039 60.266 58.200 0.046 0.000 1.005 205 S CB -0.225 63.005 63.200 0.049 0.000 0.867 205 S HN 0.330 nan 8.310 nan 0.000 0.449 206 V N 1.555 121.498 119.914 0.048 0.000 2.427 206 V HA -0.090 4.029 4.120 -0.000 0.000 0.248 206 V C 2.682 178.825 176.094 0.082 0.000 1.051 206 V CA 2.007 64.336 62.300 0.048 0.000 1.048 206 V CB -0.976 30.872 31.823 0.042 0.000 0.666 206 V HN 0.494 nan 8.190 nan 0.000 0.456 207 S N -0.199 115.544 115.700 0.072 0.000 2.368 207 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 207 S C 1.906 176.608 174.600 0.171 0.000 1.030 207 S CA 1.626 59.884 58.200 0.097 0.000 0.999 207 S CB -0.259 62.973 63.200 0.053 0.000 0.844 207 S HN 0.720 nan 8.310 nan 0.000 0.459 208 E N 0.717 121.002 120.200 0.141 0.000 2.106 208 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 208 E C 1.974 178.737 176.600 0.272 0.000 0.984 208 E CA 0.848 57.351 56.400 0.170 0.000 0.806 208 E CB -0.255 29.503 29.700 0.097 0.000 0.750 208 E HN 0.474 nan 8.360 nan 0.000 0.458 209 I N 0.439 121.147 120.570 0.229 0.000 2.202 209 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 209 I C 2.444 178.625 176.117 0.107 0.000 1.091 209 I CA 1.106 62.506 61.300 0.166 0.000 1.368 209 I CB -0.285 37.683 38.000 -0.053 0.000 1.058 209 I HN 0.116 nan 8.210 nan 0.000 0.410 210 Y N 1.818 122.111 120.300 -0.011 0.000 2.114 210 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 210 Y C 2.756 178.727 175.900 0.117 0.000 1.165 210 Y CA 1.759 59.869 58.100 0.016 0.000 1.148 210 Y CB -0.212 38.267 38.460 0.030 0.000 0.972 210 Y HN 0.155 nan 8.280 nan 0.000 0.504 211 Q N -0.807 119.146 119.800 0.255 0.000 2.061 211 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 211 Q C 2.205 178.247 176.000 0.070 0.000 0.984 211 Q CA 2.142 58.023 55.803 0.130 0.000 0.846 211 Q CB -1.234 27.631 28.738 0.212 0.000 0.902 211 Q HN 0.719 nan 8.270 nan 0.000 0.421 212 Y N 0.276 120.696 120.300 0.199 0.000 2.165 212 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 212 Y C 2.007 178.188 175.900 0.468 0.000 1.155 212 Y CA 1.548 59.878 58.100 0.383 0.000 1.164 212 Y CB -0.306 38.496 38.460 0.571 0.000 0.978 212 Y HN 0.067 nan 8.280 nan 0.000 0.513 213 Y N 0.517 120.926 120.300 0.182 0.000 2.163 213 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 213 Y C 2.333 178.176 175.900 -0.095 0.000 1.136 213 Y CA 1.531 59.708 58.100 0.128 0.000 1.147 213 Y CB -0.598 37.895 38.460 0.053 0.000 0.987 213 Y HN 0.017 nan 8.280 nan 0.000 0.509 214 K N 0.246 120.548 120.400 -0.163 0.000 2.097 214 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 214 K C 1.996 178.254 176.600 -0.571 0.000 1.050 214 K CA 1.229 57.312 56.287 -0.340 0.000 0.938 214 K CB -0.587 31.659 32.500 -0.424 0.000 0.718 214 K HN 0.458 nan 8.250 nan 0.000 0.442 215 E N 0.390 120.050 120.200 -0.901 0.000 2.160 215 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 215 E C 0.618 176.753 176.600 -0.775 0.000 0.991 215 E CA 1.178 56.928 56.400 -1.082 0.000 0.810 215 E CB 0.042 29.202 29.700 -0.901 0.000 0.742 215 E HN 0.478 nan 8.360 nan 0.000 0.466 216 H N -1.954 116.837 119.070 -0.464 0.000 2.594 216 H HA 0.299 4.854 4.556 -0.000 0.000 0.279 216 H C 0.766 175.733 175.328 -0.601 0.000 1.042 216 H CA 0.427 56.157 56.048 -0.530 0.000 1.177 216 H CB 1.315 30.661 29.762 -0.693 0.000 1.524 216 H HN 0.276 nan 8.280 nan 0.000 0.537 217 G N 0.373 108.972 108.800 -0.335 0.000 2.179 217 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.257 217 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.257 217 G C -0.493 174.242 174.900 -0.275 0.000 1.010 217 G CA -0.201 44.743 45.100 -0.261 0.000 0.736 217 G HN 0.328 nan 8.290 nan 0.000 0.513 218 Y N 0.441 120.642 120.300 -0.165 0.000 2.425 218 Y HA 0.322 4.871 4.550 -0.000 0.000 0.331 218 Y C 1.682 177.487 175.900 -0.159 0.000 1.157 218 Y CA 0.170 58.135 58.100 -0.225 0.000 1.372 218 Y CB 0.655 38.837 38.460 -0.464 0.000 1.253 218 Y HN 0.326 nan 8.280 nan 0.000 0.536 219 E N 0.713 120.926 120.200 0.023 0.000 2.478 219 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 219 E C 0.005 176.556 176.600 -0.081 0.000 1.045 219 E CA 0.175 56.553 56.400 -0.038 0.000 0.868 219 E CB 0.127 29.791 29.700 -0.060 0.000 0.885 219 E HN 0.593 nan 8.360 nan 0.000 0.505 220 T N 2.014 116.540 114.554 -0.047 0.000 2.871 220 T HA 0.029 4.379 4.350 -0.000 0.000 0.296 220 T C 0.285 175.013 174.700 0.047 0.000 0.998 220 T CA -0.050 62.028 62.100 -0.037 0.000 1.162 220 T CB 1.013 69.903 68.868 0.036 0.000 0.947 220 T HN -0.162 nan 8.240 nan 0.000 0.536 221 V N 5.050 124.901 119.914 -0.104 0.000 2.637 221 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 221 V C 0.481 176.610 176.094 0.058 0.000 1.046 221 V CA -0.350 61.925 62.300 -0.040 0.000 1.066 221 V CB 1.033 32.785 31.823 -0.118 0.000 0.968 221 V HN 0.638 nan 8.190 nan 0.000 0.483 222 V N 6.867 126.831 119.914 0.083 0.000 2.350 222 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 222 V C -0.019 176.122 176.094 0.079 0.000 1.028 222 V CA -0.272 62.058 62.300 0.051 0.000 0.860 222 V CB 1.242 33.097 31.823 0.055 0.000 0.990 222 V HN 0.905 nan 8.190 nan 0.000 0.453 223 M N 4.977 124.613 119.600 0.059 0.000 2.022 223 M HA 0.614 5.094 4.480 -0.000 0.000 0.298 223 M C 0.401 176.735 176.300 0.056 0.000 0.909 223 M CA -0.337 55.007 55.300 0.074 0.000 0.914 223 M CB 0.953 33.600 32.600 0.078 0.000 1.486 223 M HN 0.751 nan 8.290 nan 0.000 0.415 224 G N 3.247 112.105 108.800 0.097 0.000 2.432 224 G HA2 0.549 4.509 3.960 -0.000 0.000 0.239 224 G HA3 0.549 4.509 3.960 -0.000 0.000 0.239 224 G C -0.709 174.165 174.900 -0.042 0.000 1.291 224 G CA -0.010 45.138 45.100 0.080 0.000 0.863 224 G HN 0.901 nan 8.290 nan 0.000 0.560 225 A N 1.173 123.722 122.820 -0.452 0.000 2.569 225 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 225 A C 0.459 177.365 177.584 -1.129 0.000 1.136 225 A CA 0.213 51.835 52.037 -0.692 0.000 0.710 225 A CB 1.116 19.786 19.000 -0.550 0.000 1.303 225 A HN 2.472 nan 8.150 nan 0.000 0.413 226 S N -0.836 114.313 115.700 -0.917 0.000 3.488 226 S HA -0.109 4.361 4.470 -0.000 0.000 0.492 226 S C -0.639 173.565 174.600 -0.661 0.000 0.779 226 S CA 0.609 58.402 58.200 -0.678 0.000 1.378 226 S CB -1.840 60.944 63.200 -0.692 0.000 0.924 226 S HN 1.207 nan 8.310 nan 0.000 0.719 227 F N 3.545 123.442 119.950 -0.087 0.000 2.440 227 F HA 0.684 5.211 4.527 -0.000 0.000 0.328 227 F C 1.685 177.471 175.800 -0.022 0.000 1.070 227 F CA -1.137 56.835 58.000 -0.047 0.000 1.011 227 F CB 0.854 39.823 39.000 -0.052 0.000 1.226 227 F HN 0.240 nan 8.300 nan 0.000 0.491 228 R N 0.546 121.160 120.500 0.190 0.000 2.279 228 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 228 R C -0.699 175.659 176.300 0.098 0.000 0.905 228 R CA 0.197 56.364 56.100 0.113 0.000 1.044 228 R CB -0.300 30.054 30.300 0.090 0.000 1.056 228 R HN 0.879 nan 8.270 nan 0.000 0.535 229 N N -1.439 117.325 118.700 0.107 0.000 2.823 229 N HA 0.090 4.830 4.740 -0.000 0.000 0.251 229 N C 0.598 176.113 175.510 0.009 0.000 1.392 229 N CA -0.687 52.394 53.050 0.052 0.000 0.864 229 N CB 0.388 38.904 38.487 0.047 0.000 1.481 229 N HN -0.113 nan 8.380 nan 0.000 0.508 230 I N -3.369 117.182 120.570 -0.031 0.000 2.830 230 I HA 0.181 4.351 4.170 -0.000 0.000 0.263 230 I C 1.563 177.629 176.117 -0.085 0.000 1.230 230 I CA 1.016 62.262 61.300 -0.090 0.000 1.480 230 I CB -0.609 37.346 38.000 -0.076 0.000 1.095 230 I HN 0.667 nan 8.210 nan 0.000 0.455 231 G N 1.631 110.411 108.800 -0.035 0.000 2.418 231 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 231 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 231 G C 1.494 176.376 174.900 -0.029 0.000 1.158 231 G CA 0.819 45.906 45.100 -0.022 0.000 0.771 231 G HN 0.559 nan 8.290 nan 0.000 0.545 232 E N 0.075 120.273 120.200 -0.004 0.000 2.077 232 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 232 E C 2.493 179.036 176.600 -0.094 0.000 0.989 232 E CA 0.613 57.035 56.400 0.037 0.000 0.800 232 E CB -0.144 29.687 29.700 0.217 0.000 0.746 232 E HN 0.490 nan 8.360 nan 0.000 0.452 233 I N 1.097 121.477 120.570 -0.317 0.000 2.142 233 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 233 I C 2.382 178.349 176.117 -0.252 0.000 1.078 233 I CA 1.100 62.091 61.300 -0.516 0.000 1.343 233 I CB -0.274 37.362 38.000 -0.606 0.000 1.046 233 I HN 0.105 nan 8.210 nan 0.000 0.405 234 L N 0.180 121.304 121.223 -0.164 0.000 2.083 234 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 234 L C 2.428 179.245 176.870 -0.089 0.000 1.083 234 L CA 1.166 55.945 54.840 -0.101 0.000 0.752 234 L CB -0.578 41.440 42.059 -0.069 0.000 0.899 234 L HN 0.211 nan 8.230 nan 0.000 0.433 235 E N 0.378 120.532 120.200 -0.077 0.000 2.409 235 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 235 E C 1.588 178.143 176.600 -0.076 0.000 1.024 235 E CA 0.785 57.150 56.400 -0.060 0.000 0.861 235 E CB 0.035 29.717 29.700 -0.029 0.000 0.788 235 E HN 0.430 nan 8.360 nan 0.000 0.521 236 L N -0.218 120.950 121.223 -0.090 0.000 2.769 236 L HA 0.414 4.753 4.340 -0.000 0.000 0.240 236 L C 0.331 177.123 176.870 -0.130 0.000 1.163 236 L CA -0.419 54.361 54.840 -0.101 0.000 0.962 236 L CB 0.207 42.243 42.059 -0.038 0.000 1.258 236 L HN -0.015 nan 8.230 nan 0.000 0.513 237 A N 0.312 123.058 122.820 -0.123 0.000 2.548 237 A HA 0.405 4.725 4.320 -0.000 0.000 0.247 237 A C 1.338 178.828 177.584 -0.157 0.000 1.067 237 A CA 1.052 53.033 52.037 -0.094 0.000 0.757 237 A CB -0.178 18.771 19.000 -0.085 0.000 0.996 237 A HN 0.620 nan 8.150 nan 0.000 0.504 238 G N 0.643 109.399 108.800 -0.073 0.000 2.284 238 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 238 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 238 G C 0.631 175.451 174.900 -0.132 0.000 0.998 238 G CA 0.043 45.086 45.100 -0.094 0.000 0.651 238 G HN 1.470 nan 8.290 nan 0.000 0.489 239 C N 1.988 121.183 119.300 -0.176 0.000 2.657 239 C HA 0.428 4.888 4.460 -0.000 0.000 0.420 239 C C 2.099 177.132 174.990 0.071 0.000 1.323 239 C CA 0.609 59.551 59.018 -0.128 0.000 1.894 239 C CB -0.113 27.585 27.740 -0.070 0.000 2.681 239 C HN 0.516 nan 8.230 nan 0.000 0.613 240 D N 2.132 122.648 120.400 0.194 0.000 2.160 240 D HA -0.124 4.516 4.640 -0.000 0.000 0.189 240 D C 0.911 177.277 176.300 0.109 0.000 1.003 240 D CA 1.738 55.836 54.000 0.164 0.000 0.846 240 D CB 0.042 40.936 40.800 0.157 0.000 0.949 240 D HN 0.692 nan 8.370 nan 0.000 0.446 241 R N -1.366 119.193 120.500 0.099 0.000 2.781 241 R HA 0.716 5.055 4.340 -0.000 0.000 0.269 241 R C -0.952 175.402 176.300 0.090 0.000 1.025 241 R CA -0.750 55.400 56.100 0.084 0.000 0.914 241 R CB 1.958 32.311 30.300 0.088 0.000 1.236 241 R HN -0.085 nan 8.270 nan 0.000 0.465 242 L N 0.415 121.690 121.223 0.087 0.000 2.505 242 L HA 0.355 4.695 4.340 -0.000 0.000 0.266 242 L C -0.781 176.166 176.870 0.128 0.000 0.954 242 L CA -0.660 54.262 54.840 0.137 0.000 0.852 242 L CB 2.580 44.677 42.059 0.063 0.000 1.282 242 L HN 0.578 nan 8.230 nan 0.000 0.403 243 T N 4.416 119.073 114.554 0.172 0.000 2.749 243 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 243 T C -0.547 174.260 174.700 0.179 0.000 0.970 243 T CA -0.146 62.018 62.100 0.108 0.000 0.980 243 T CB 0.130 69.023 68.868 0.042 0.000 0.924 243 T HN 0.340 nan 8.240 nan 0.000 0.456 244 I N 3.791 124.421 120.570 0.100 0.000 2.569 244 I HA 0.594 4.764 4.170 -0.000 0.000 0.296 244 I C 0.545 176.674 176.117 0.020 0.000 1.028 244 I CA -1.405 59.951 61.300 0.093 0.000 1.082 244 I CB 1.915 39.894 38.000 -0.035 0.000 1.264 244 I HN 0.664 nan 8.210 nan 0.000 0.429 245 A N 6.447 129.287 122.820 0.034 0.000 2.407 245 A HA 0.373 4.693 4.320 -0.000 0.000 0.248 245 A C -1.781 175.775 177.584 -0.046 0.000 1.082 245 A CA -0.982 51.059 52.037 0.006 0.000 0.785 245 A CB -0.160 18.855 19.000 0.024 0.000 1.020 245 A HN 0.587 nan 8.150 nan 0.000 0.489 246 P HA -0.248 nan 4.420 nan 0.000 0.216 246 P C 1.679 178.942 177.300 -0.062 0.000 1.154 246 P CA 2.581 65.659 63.100 -0.036 0.000 0.865 246 P CB 0.116 31.867 31.700 0.086 0.000 0.789 247 A N -0.917 121.894 122.820 -0.015 0.000 1.908 247 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 247 A C 2.177 179.736 177.584 -0.041 0.000 1.181 247 A CA 1.581 53.614 52.037 -0.006 0.000 0.627 247 A CB -1.604 17.403 19.000 0.011 0.000 0.818 247 A HN 0.148 nan 8.150 nan 0.000 0.445 248 L N -1.301 119.885 121.223 -0.062 0.000 2.240 248 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 248 L C 2.296 179.071 176.870 -0.159 0.000 1.106 248 L CA 0.125 54.916 54.840 -0.082 0.000 0.793 248 L CB -0.349 41.677 42.059 -0.056 0.000 0.927 248 L HN 0.266 nan 8.230 nan 0.000 0.446 249 L N 0.412 121.473 121.223 -0.270 0.000 2.093 249 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 249 L C 2.534 179.149 176.870 -0.425 0.000 1.085 249 L CA 1.684 56.225 54.840 -0.499 0.000 0.755 249 L CB -0.790 40.681 42.059 -0.980 0.000 0.904 249 L HN 0.200 nan 8.230 nan 0.000 0.435 250 K N -0.346 119.911 120.400 -0.239 0.000 2.025 250 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 250 K C 1.908 178.511 176.600 0.004 0.000 1.049 250 K CA 1.535 57.833 56.287 0.019 0.000 0.933 250 K CB -0.016 32.538 32.500 0.091 0.000 0.714 250 K HN 0.351 nan 8.250 nan 0.000 0.438 251 E N 0.589 120.771 120.200 -0.031 0.000 2.118 251 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 251 E C 2.089 178.671 176.600 -0.030 0.000 0.992 251 E CA 1.206 57.593 56.400 -0.022 0.000 0.804 251 E CB -0.048 29.634 29.700 -0.029 0.000 0.741 251 E HN 0.315 nan 8.360 nan 0.000 0.458 252 L N 0.322 121.509 121.223 -0.060 0.000 2.056 252 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 252 L C 2.556 179.414 176.870 -0.020 0.000 1.078 252 L CA 0.962 55.770 54.840 -0.055 0.000 0.749 252 L CB -0.399 41.605 42.059 -0.092 0.000 0.901 252 L HN 0.134 nan 8.230 nan 0.000 0.433 253 A N -0.270 122.552 122.820 0.003 0.000 2.015 253 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 253 A C 2.024 179.634 177.584 0.043 0.000 1.163 253 A CA 1.357 53.426 52.037 0.053 0.000 0.646 253 A CB -0.309 18.780 19.000 0.149 0.000 0.806 253 A HN 0.486 nan 8.150 nan 0.000 0.448 254 E N 0.416 120.636 120.200 0.033 0.000 2.474 254 E HA 0.036 4.385 4.350 -0.000 0.000 0.194 254 E C 0.216 176.824 176.600 0.013 0.000 1.041 254 E CA 0.350 56.765 56.400 0.026 0.000 0.874 254 E CB 0.133 29.849 29.700 0.028 0.000 0.914 254 E HN 0.631 nan 8.360 nan 0.000 0.498 255 S N 1.126 116.830 115.700 0.006 0.000 2.462 255 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 255 S C -0.051 174.550 174.600 0.002 0.000 1.144 255 S CA -0.941 57.260 58.200 0.002 0.000 1.088 255 S CB 1.974 65.170 63.200 -0.006 0.000 1.009 255 S HN -0.113 nan 8.310 nan 0.000 0.484 256 E N 1.104 121.306 120.200 0.003 0.000 2.283 256 E HA 0.672 5.021 4.350 -0.000 0.000 0.267 256 E C 0.366 176.968 176.600 0.004 0.000 1.045 256 E CA -0.052 56.350 56.400 0.004 0.000 0.884 256 E CB 1.369 31.072 29.700 0.004 0.000 1.106 256 E HN 1.250 nan 8.360 nan 0.000 0.408 257 G N 0.129 108.932 108.800 0.005 0.000 3.187 257 G HA2 0.230 4.190 3.960 -0.000 0.000 0.682 257 G HA3 0.230 4.190 3.960 -0.000 0.000 0.682 257 G C -0.418 174.489 174.900 0.013 0.000 1.266 257 G CA -0.483 44.621 45.100 0.008 0.000 0.902 257 G HN 0.597 nan 8.290 nan 0.000 0.589 258 A N 1.963 124.795 122.820 0.019 0.000 2.366 258 A HA 0.851 5.170 4.320 -0.000 0.000 0.249 258 A C 0.955 178.571 177.584 0.053 0.000 1.084 258 A CA 0.360 52.418 52.037 0.035 0.000 0.794 258 A CB 0.294 19.317 19.000 0.038 0.000 1.034 258 A HN 2.145 nan 8.150 nan 0.000 0.491 259 I N -1.792 118.836 120.570 0.098 0.000 3.023 259 I HA 0.750 4.920 4.170 -0.000 0.000 0.312 259 I C -0.242 175.961 176.117 0.143 0.000 1.056 259 I CA -0.967 60.390 61.300 0.096 0.000 1.033 259 I CB 2.100 40.152 38.000 0.087 0.000 1.233 259 I HN 0.824 nan 8.210 nan 0.000 0.462 260 E N 2.600 122.806 120.200 0.010 0.000 2.212 260 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 260 E C -0.806 175.567 176.600 -0.379 0.000 0.956 260 E CA -1.057 55.271 56.400 -0.119 0.000 0.825 260 E CB 1.908 31.557 29.700 -0.085 0.000 1.167 260 E HN 0.631 nan 8.360 nan 0.000 0.400 261 R N 1.438 121.495 120.500 -0.739 0.000 2.489 261 R HA 0.037 4.377 4.340 -0.000 0.000 0.287 261 R C 0.284 176.371 176.300 -0.355 0.000 1.053 261 R CA -0.057 55.569 56.100 -0.789 0.000 1.036 261 R CB 0.535 30.336 30.300 -0.832 0.000 0.966 261 R HN 0.534 nan 8.270 nan 0.000 0.432 262 K N 3.830 124.066 120.400 -0.273 0.000 2.306 262 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 262 K C 0.300 176.807 176.600 -0.155 0.000 1.083 262 K CA 0.613 56.797 56.287 -0.173 0.000 0.959 262 K CB 0.326 32.742 32.500 -0.141 0.000 0.994 262 K HN 0.508 nan 8.250 nan 0.000 0.492 263 L N 2.270 123.358 121.223 -0.225 0.000 2.264 263 L HA 0.264 4.604 4.340 -0.000 0.000 0.289 263 L C -0.471 176.314 176.870 -0.141 0.000 1.044 263 L CA -0.231 54.434 54.840 -0.292 0.000 0.807 263 L CB 1.433 43.054 42.059 -0.730 0.000 1.192 263 L HN -0.042 nan 8.230 nan 0.000 0.425 264 S N 1.954 117.725 115.700 0.119 0.000 2.547 264 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 264 S C -1.744 173.076 174.600 0.367 0.000 1.150 264 S CA -0.635 57.720 58.200 0.258 0.000 0.850 264 S CB 2.045 65.298 63.200 0.088 0.000 1.118 264 S HN 0.405 nan 8.310 nan 0.000 0.461 265 Y N 1.950 122.368 120.300 0.198 0.000 2.327 265 Y HA 0.463 5.012 4.550 -0.000 0.000 0.325 265 Y C 0.829 176.757 175.900 0.046 0.000 0.999 265 Y CA -0.656 57.502 58.100 0.095 0.000 1.195 265 Y CB 1.330 39.804 38.460 0.023 0.000 1.132 265 Y HN 0.769 nan 8.280 nan 0.000 0.455 266 T N 0.735 114.970 114.554 -0.531 0.000 3.054 266 T HA 0.385 4.735 4.350 -0.000 0.000 0.255 266 T C 0.905 175.290 174.700 -0.525 0.000 1.035 266 T CA 0.286 62.149 62.100 -0.394 0.000 0.941 266 T CB 0.007 68.757 68.868 -0.197 0.000 1.026 266 T HN 0.702 nan 8.240 nan 0.000 0.533 267 G N 0.661 108.846 108.800 -1.025 0.000 2.489 267 G HA2 0.521 4.481 3.960 -0.000 0.000 0.271 267 G HA3 0.521 4.481 3.960 -0.000 0.000 0.271 267 G C -0.559 174.159 174.900 -0.304 0.000 1.427 267 G CA -0.709 44.036 45.100 -0.593 0.000 1.057 267 G HN 0.462 nan 8.290 nan 0.000 0.532 268 E N -1.675 118.493 120.200 -0.055 0.000 2.232 268 E HA 0.409 4.758 4.350 -0.000 0.000 0.265 268 E C -0.476 176.200 176.600 0.127 0.000 1.001 268 E CA -0.738 55.681 56.400 0.033 0.000 0.870 268 E CB 2.120 31.817 29.700 -0.005 0.000 1.175 268 E HN 0.111 nan 8.360 nan 0.000 0.407 269 V N 2.391 122.336 119.914 0.052 0.000 2.637 269 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 269 V C 0.170 176.206 176.094 -0.097 0.000 1.046 269 V CA 0.303 62.577 62.300 -0.043 0.000 1.066 269 V CB 0.515 32.290 31.823 -0.079 0.000 0.968 269 V HN 0.550 nan 8.190 nan 0.000 0.483 270 K N 2.660 122.933 120.400 -0.211 0.000 2.185 270 K HA 0.768 5.088 4.320 -0.000 0.000 0.240 270 K C -0.110 176.416 176.600 -0.124 0.000 0.983 270 K CA -0.623 55.555 56.287 -0.181 0.000 0.873 270 K CB 1.577 33.915 32.500 -0.269 0.000 1.118 270 K HN 0.771 nan 8.250 nan 0.000 0.441 271 A N 1.742 124.541 122.820 -0.036 0.000 2.462 271 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 271 A C -0.200 177.442 177.584 0.096 0.000 1.076 271 A CA -0.085 51.954 52.037 0.004 0.000 0.773 271 A CB 0.109 19.115 19.000 0.011 0.000 1.010 271 A HN 0.653 nan 8.150 nan 0.000 0.493 272 R N 1.964 122.483 120.500 0.032 0.000 2.490 272 R HA 0.414 4.754 4.340 -0.000 0.000 0.278 272 R C -1.901 174.428 176.300 0.049 0.000 1.069 272 R CA -1.186 54.925 56.100 0.018 0.000 1.080 272 R CB 0.141 30.399 30.300 -0.071 0.000 1.030 272 R HN 0.701 nan 8.270 nan 0.000 0.491 273 P HA 0.209 nan 4.420 nan 0.000 0.293 273 P C -0.851 176.498 177.300 0.081 0.000 1.304 273 P CA -0.575 62.576 63.100 0.085 0.000 0.767 273 P CB 0.500 32.270 31.700 0.117 0.000 1.247 274 A N 0.464 123.331 122.820 0.079 0.000 2.366 274 A HA 0.209 4.529 4.320 -0.000 0.000 0.249 274 A C 0.566 178.202 177.584 0.087 0.000 1.084 274 A CA -0.347 51.733 52.037 0.072 0.000 0.794 274 A CB -0.211 18.827 19.000 0.063 0.000 1.034 274 A HN 0.456 nan 8.150 nan 0.000 0.491 275 R N 0.186 120.736 120.500 0.083 0.000 2.543 275 R HA 0.235 4.575 4.340 -0.000 0.000 0.277 275 R C 0.016 176.386 176.300 0.116 0.000 1.074 275 R CA -0.123 56.034 56.100 0.095 0.000 1.076 275 R CB 0.543 30.893 30.300 0.083 0.000 0.993 275 R HN 0.720 nan 8.270 nan 0.000 0.459 276 I N 1.958 122.615 120.570 0.144 0.000 2.575 276 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 276 I C 0.648 176.893 176.117 0.212 0.000 1.085 276 I CA 0.201 61.605 61.300 0.173 0.000 1.403 276 I CB 1.016 39.143 38.000 0.213 0.000 1.409 276 I HN 0.730 nan 8.210 nan 0.000 0.557 277 T N 1.759 116.395 114.554 0.137 0.000 2.912 277 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 277 T C 0.878 175.477 174.700 -0.169 0.000 0.989 277 T CA -0.509 61.636 62.100 0.075 0.000 0.995 277 T CB 1.509 70.394 68.868 0.028 0.000 1.077 277 T HN 0.771 nan 8.240 nan 0.000 0.531 278 E N 0.505 120.411 120.200 -0.490 0.000 2.058 278 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 278 E C 2.093 178.412 176.600 -0.469 0.000 0.997 278 E CA 1.614 57.324 56.400 -1.150 0.000 0.801 278 E CB -0.334 28.750 29.700 -1.026 0.000 0.746 278 E HN 0.671 nan 8.360 nan 0.000 0.450 279 S N 0.656 116.225 115.700 -0.219 0.000 2.359 279 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 279 S C 1.740 176.352 174.600 0.021 0.000 1.035 279 S CA 1.573 59.728 58.200 -0.075 0.000 1.018 279 S CB -0.292 62.880 63.200 -0.047 0.000 0.876 279 S HN 0.367 nan 8.310 nan 0.000 0.448 280 E N 0.197 120.416 120.200 0.033 0.000 2.072 280 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 280 E C 1.823 178.513 176.600 0.150 0.000 0.985 280 E CA 0.962 57.433 56.400 0.118 0.000 0.801 280 E CB -0.259 29.504 29.700 0.105 0.000 0.750 280 E HN 0.555 nan 8.360 nan 0.000 0.452 281 F N 1.861 121.782 119.950 -0.048 0.000 2.069 281 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 281 F C 1.942 177.753 175.800 0.019 0.000 1.113 281 F CA 1.418 59.410 58.000 -0.014 0.000 1.214 281 F CB -0.206 38.724 39.000 -0.116 0.000 0.978 281 F HN -0.105 nan 8.300 nan 0.000 0.474 282 L N -0.543 120.675 121.223 -0.007 0.000 2.046 282 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 282 L C 2.580 179.416 176.870 -0.056 0.000 1.077 282 L CA 1.668 56.478 54.840 -0.050 0.000 0.747 282 L CB -1.100 40.983 42.059 0.039 0.000 0.896 282 L HN 0.526 nan 8.230 nan 0.000 0.432 283 W N 1.324 122.564 121.300 -0.100 0.000 2.354 283 W HA -0.237 4.423 4.660 0.000 0.000 0.315 283 W C 2.317 178.776 176.519 -0.100 0.000 1.206 283 W CA 1.739 59.036 57.345 -0.081 0.000 1.290 283 W CB -0.224 29.203 29.460 -0.056 0.000 1.152 283 W HN 0.270 nan 8.180 nan 0.000 0.489 284 Q N -1.020 118.700 119.800 -0.134 0.000 2.079 284 Q HA -0.285 4.054 4.340 -0.000 0.000 0.200 284 Q C 2.151 177.973 176.000 -0.297 0.000 0.974 284 Q CA 2.066 57.751 55.803 -0.196 0.000 0.840 284 Q CB -0.660 28.079 28.738 0.002 0.000 0.898 284 Q HN 0.397 nan 8.270 nan 0.000 0.430 285 H N 1.162 119.954 119.070 -0.464 0.000 2.321 285 H HA -0.045 4.510 4.556 -0.000 0.000 0.300 285 H C 1.482 176.590 175.328 -0.366 0.000 1.087 285 H CA 1.642 57.410 56.048 -0.466 0.000 1.319 285 H CB 0.028 29.353 29.762 -0.728 0.000 1.379 285 H HN 0.153 nan 8.280 nan 0.000 0.501 286 N N 0.364 118.813 118.700 -0.419 0.000 2.571 286 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 286 N C 1.050 176.254 175.510 -0.510 0.000 1.154 286 N CA 0.364 53.154 53.050 -0.434 0.000 0.907 286 N CB 0.115 38.427 38.487 -0.292 0.000 0.977 286 N HN 0.558 nan 8.380 nan 0.000 0.449 287 Q N 0.263 119.723 119.800 -0.568 0.000 2.432 287 Q HA -0.006 4.333 4.340 -0.000 0.000 0.205 287 Q C -0.154 175.628 176.000 -0.363 0.000 0.945 287 Q CA 0.481 55.976 55.803 -0.513 0.000 0.924 287 Q CB 0.151 28.589 28.738 -0.500 0.000 1.016 287 Q HN 0.217 nan 8.270 nan 0.000 0.503 288 D N 0.512 120.670 120.400 -0.403 0.000 2.467 288 D HA 0.141 4.781 4.640 -0.000 0.000 0.220 288 D C -1.917 174.101 176.300 -0.469 0.000 1.103 288 D CA -2.154 51.614 54.000 -0.387 0.000 0.886 288 D CB 1.597 42.171 40.800 -0.377 0.000 1.025 288 D HN -0.112 nan 8.370 nan 0.000 0.514 289 P HA -0.186 nan 4.420 nan 0.000 0.216 289 P C 1.665 178.520 177.300 -0.741 0.000 1.153 289 P CA 0.885 63.742 63.100 -0.405 0.000 0.858 289 P CB 0.122 31.708 31.700 -0.190 0.000 0.789 290 M N -0.277 118.530 119.600 -1.322 0.000 2.086 290 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 290 M C 1.928 177.621 176.300 -1.012 0.000 1.067 290 M CA 2.368 56.518 55.300 -1.917 0.000 1.116 290 M CB -1.262 30.314 32.600 -1.707 0.000 1.348 290 M HN -0.098 nan 8.290 nan 0.000 0.407 291 A N -0.226 122.192 122.820 -0.671 0.000 1.933 291 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 291 A C 2.225 179.553 177.584 -0.427 0.000 1.175 291 A CA 1.865 53.631 52.037 -0.451 0.000 0.628 291 A CB -1.110 17.673 19.000 -0.362 0.000 0.814 291 A HN 0.409 nan 8.150 nan 0.000 0.444 292 V N 0.641 120.258 119.914 -0.495 0.000 2.255 292 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 292 V C 2.256 178.243 176.094 -0.178 0.000 1.051 292 V CA 2.434 64.567 62.300 -0.280 0.000 1.018 292 V CB -0.845 30.817 31.823 -0.269 0.000 0.641 292 V HN 0.509 nan 8.190 nan 0.000 0.445 293 D N -0.153 120.103 120.400 -0.241 0.000 2.078 293 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 293 D C 2.292 178.468 176.300 -0.207 0.000 0.990 293 D CA 1.079 54.995 54.000 -0.140 0.000 0.827 293 D CB -0.319 40.490 40.800 0.014 0.000 0.975 293 D HN 0.245 nan 8.370 nan 0.000 0.451 294 K N 0.345 120.479 120.400 -0.443 0.000 2.097 294 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 294 K C 2.116 178.412 176.600 -0.507 0.000 1.049 294 K CA 0.230 56.113 56.287 -0.674 0.000 0.933 294 K CB -0.640 30.977 32.500 -1.470 0.000 0.717 294 K HN 0.157 nan 8.250 nan 0.000 0.442 295 L N 1.094 122.145 121.223 -0.287 0.000 2.017 295 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 295 L C 2.196 179.092 176.870 0.044 0.000 1.073 295 L CA 2.068 56.955 54.840 0.078 0.000 0.745 295 L CB -0.916 41.284 42.059 0.234 0.000 0.894 295 L HN 0.131 nan 8.230 nan 0.000 0.432 296 A N -0.854 121.993 122.820 0.045 0.000 1.902 296 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 296 A C 2.343 179.942 177.584 0.026 0.000 1.181 296 A CA 1.802 53.890 52.037 0.084 0.000 0.623 296 A CB -0.780 18.263 19.000 0.072 0.000 0.818 296 A HN 0.647 nan 8.150 nan 0.000 0.443 297 E N -0.512 119.666 120.200 -0.036 0.000 2.077 297 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 297 E C 2.087 178.630 176.600 -0.095 0.000 0.989 297 E CA 1.051 57.418 56.400 -0.055 0.000 0.800 297 E CB -0.444 29.213 29.700 -0.072 0.000 0.746 297 E HN 0.501 nan 8.360 nan 0.000 0.452 298 G N 1.316 110.037 108.800 -0.132 0.000 2.440 298 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 298 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 298 G C 1.600 176.322 174.900 -0.296 0.000 1.154 298 G CA 0.897 45.835 45.100 -0.271 0.000 0.767 298 G HN 0.260 nan 8.290 nan 0.000 0.552 299 I N -0.045 120.471 120.570 -0.090 0.000 2.252 299 I HA -0.129 4.040 4.170 -0.000 0.000 0.245 299 I C 3.054 179.200 176.117 0.049 0.000 1.102 299 I CA 0.800 62.109 61.300 0.014 0.000 1.385 299 I CB -0.205 37.809 38.000 0.024 0.000 1.064 299 I HN 0.093 nan 8.210 nan 0.000 0.414 300 R N 0.974 121.491 120.500 0.029 0.000 2.083 300 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 300 R C 2.329 178.652 176.300 0.039 0.000 1.137 300 R CA 1.448 57.575 56.100 0.045 0.000 0.951 300 R CB -0.288 30.030 30.300 0.030 0.000 0.851 300 R HN 0.367 nan 8.270 nan 0.000 0.434 301 K N -0.245 120.142 120.400 -0.021 0.000 2.057 301 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 301 K C 1.969 178.644 176.600 0.126 0.000 1.049 301 K CA 1.293 57.577 56.287 -0.005 0.000 0.931 301 K CB -0.185 32.252 32.500 -0.104 0.000 0.714 301 K HN 0.049 nan 8.250 nan 0.000 0.440 302 F N 1.063 121.044 119.950 0.052 0.000 2.216 302 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 302 F C 2.447 178.271 175.800 0.039 0.000 1.085 302 F CA 0.624 58.653 58.000 0.048 0.000 1.326 302 F CB -1.012 38.013 39.000 0.042 0.000 1.027 302 F HN 0.028 nan 8.300 nan 0.000 0.497 303 A N 0.163 123.118 122.820 0.225 0.000 1.930 303 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 303 A C 2.340 179.991 177.584 0.112 0.000 1.175 303 A CA 1.275 53.395 52.037 0.140 0.000 0.627 303 A CB -0.952 18.115 19.000 0.113 0.000 0.815 303 A HN 0.329 nan 8.150 nan 0.000 0.443 304 I N -0.075 120.561 120.570 0.110 0.000 2.226 304 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 304 I C 1.687 177.859 176.117 0.091 0.000 1.100 304 I CA 1.434 62.786 61.300 0.086 0.000 1.374 304 I CB -0.400 37.644 38.000 0.073 0.000 1.057 304 I HN 0.235 nan 8.210 nan 0.000 0.413 305 D N 0.164 120.638 120.400 0.124 0.000 2.178 305 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 305 D C 2.063 178.413 176.300 0.082 0.000 0.974 305 D CA 0.983 55.051 54.000 0.113 0.000 0.841 305 D CB -0.164 40.732 40.800 0.160 0.000 0.953 305 D HN 0.265 nan 8.370 nan 0.000 0.478 306 Q N 1.078 120.927 119.800 0.083 0.000 2.050 306 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 306 Q C 1.764 177.793 176.000 0.048 0.000 0.980 306 Q CA 1.486 57.321 55.803 0.054 0.000 0.840 306 Q CB -0.071 28.699 28.738 0.054 0.000 0.898 306 Q HN 0.288 nan 8.270 nan 0.000 0.424 307 E N -0.242 119.990 120.200 0.054 0.000 2.110 307 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 307 E C 1.931 178.556 176.600 0.042 0.000 0.988 307 E CA 1.158 57.585 56.400 0.046 0.000 0.804 307 E CB 0.005 29.733 29.700 0.047 0.000 0.745 307 E HN 0.283 nan 8.360 nan 0.000 0.458 308 K N 0.558 120.986 120.400 0.047 0.000 2.097 308 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 308 K C 2.249 178.872 176.600 0.039 0.000 1.049 308 K CA 0.719 57.032 56.287 0.043 0.000 0.933 308 K CB -0.111 32.417 32.500 0.048 0.000 0.717 308 K HN 0.155 nan 8.250 nan 0.000 0.442 309 L N 1.420 122.667 121.223 0.040 0.000 2.056 309 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 309 L C 2.017 178.906 176.870 0.032 0.000 1.078 309 L CA 1.493 56.354 54.840 0.035 0.000 0.749 309 L CB -0.066 42.012 42.059 0.032 0.000 0.901 309 L HN 0.207 nan 8.230 nan 0.000 0.433 310 E N -0.443 119.776 120.200 0.031 0.000 2.110 310 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 310 E C 2.071 178.687 176.600 0.028 0.000 0.988 310 E CA 0.701 57.119 56.400 0.029 0.000 0.804 310 E CB 0.025 29.743 29.700 0.029 0.000 0.745 310 E HN 0.269 nan 8.360 nan 0.000 0.458 311 K N 0.932 121.349 120.400 0.029 0.000 2.009 311 K HA -0.139 4.180 4.320 -0.000 0.000 0.210 311 K C 2.107 178.723 176.600 0.026 0.000 1.049 311 K CA 1.139 57.442 56.287 0.026 0.000 0.929 311 K CB -0.386 32.130 32.500 0.027 0.000 0.714 311 K HN 0.175 nan 8.250 nan 0.000 0.440 312 M N 0.426 120.043 119.600 0.028 0.000 2.080 312 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 312 M C 1.768 178.084 176.300 0.027 0.000 1.068 312 M CA 1.502 56.819 55.300 0.028 0.000 1.109 312 M CB -0.012 32.606 32.600 0.031 0.000 1.342 312 M HN -0.012 nan 8.290 nan 0.000 0.405 313 I N 0.275 120.862 120.570 0.028 0.000 2.315 313 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 313 I C 2.623 178.755 176.117 0.026 0.000 1.117 313 I CA 1.540 62.857 61.300 0.029 0.000 1.404 313 I CB -2.247 35.771 38.000 0.030 0.000 1.071 313 I HN 0.431 nan 8.210 nan 0.000 0.419 314 G N 1.026 109.840 108.800 0.024 0.000 2.440 314 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 314 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 314 G C 1.149 176.060 174.900 0.018 0.000 1.154 314 G CA 0.717 45.829 45.100 0.020 0.000 0.767 314 G HN 0.352 nan 8.290 nan 0.000 0.552 315 D N 0.143 120.554 120.400 0.019 0.000 2.378 315 D HA 0.029 4.669 4.640 -0.000 0.000 0.227 315 D C 2.094 178.404 176.300 0.017 0.000 1.012 315 D CA 0.318 54.328 54.000 0.017 0.000 0.905 315 D CB 0.216 41.026 40.800 0.018 0.000 0.895 315 D HN 0.349 nan 8.370 nan 0.000 0.532 316 L N -0.293 120.941 121.223 0.019 0.000 2.664 316 L HA 0.204 4.544 4.340 -0.000 0.000 0.233 316 L C 0.988 177.869 176.870 0.018 0.000 1.113 316 L CA 0.027 54.879 54.840 0.020 0.000 0.896 316 L CB 0.392 42.465 42.059 0.024 0.000 1.163 316 L HN -0.118 nan 8.230 nan 0.000 0.497 317 L N 0.000 121.233 121.223 0.016 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502