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 1hfj_1_C DATA FIRST_RESID 3 DATA SEQUENCE KLPNIVILAT GGTIAGSAAT GTQTTGYKAG ALGVDTLINA VPEVKKLANV DATA SEQUENCE KGEQFSNMAS ENMTGDVVLK LSQRVNELLA RDDVDGVVIT HGTDTVEESA DATA SEQUENCE YFLHLTVKSD KPVVFVAAMR PATAISADGP MNLLEAVRVA GDKQSRGRGV DATA SEQUENCE MVVINDRIGS ARYITKTNAS TLDTFRANEE GYLGVIIGNR IYYQNRIDKL DATA SEQUENCE HTTRSVFDVR GLTSLPKVDI LYGYQDDPEY LYDAAIQHGV KGIVYAGMGA DATA SEQUENCE GSVSVRGIAG MRKALEKGVV VMRSTRTGNG IVPPDEELPG LVSDSLNPAH DATA SEQUENCE ARILLMLALT RTSDPKVIQE YFHTY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 L N 3.627 124.848 121.223 -0.003 0.000 2.439 4 L HA 0.414 4.754 4.340 -0.000 0.000 0.269 4 L C -1.760 175.109 176.870 -0.003 0.000 1.179 4 L CA -1.173 53.665 54.840 -0.003 0.000 0.828 4 L CB -0.185 41.872 42.059 -0.004 0.000 1.106 4 L HN 0.616 nan 8.230 nan 0.000 0.467 5 P HA 0.127 nan 4.420 nan 0.000 0.276 5 P C -1.059 176.239 177.300 -0.003 0.000 1.244 5 P CA -0.611 62.488 63.100 -0.002 0.000 0.801 5 P CB 0.772 32.471 31.700 -0.000 0.000 1.006 6 N N 1.915 120.613 118.700 -0.003 0.000 2.439 6 N HA 0.274 5.014 4.740 -0.000 0.000 0.249 6 N C -0.382 175.123 175.510 -0.007 0.000 1.003 6 N CA -0.203 52.844 53.050 -0.005 0.000 0.942 6 N CB 0.506 38.991 38.487 -0.004 0.000 1.115 6 N HN 0.298 nan 8.380 nan 0.000 0.505 7 I N 2.302 122.867 120.570 -0.009 0.000 2.433 7 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 7 I C 0.216 176.322 176.117 -0.017 0.000 1.001 7 I CA -0.899 60.392 61.300 -0.014 0.000 1.119 7 I CB 1.651 39.642 38.000 -0.016 0.000 1.289 7 I HN -0.023 nan 8.210 nan 0.000 0.438 8 V N 6.794 126.694 119.914 -0.023 0.000 2.427 8 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 8 V C 0.268 176.340 176.094 -0.038 0.000 1.034 8 V CA -0.547 61.738 62.300 -0.024 0.000 0.893 8 V CB 2.169 33.979 31.823 -0.022 0.000 0.982 8 V HN 0.433 nan 8.190 nan 0.000 0.452 9 I N 5.762 126.313 120.570 -0.031 0.000 2.337 9 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 9 I C -0.388 175.708 176.117 -0.035 0.000 1.041 9 I CA -0.247 61.028 61.300 -0.041 0.000 1.199 9 I CB 1.118 39.101 38.000 -0.028 0.000 1.370 9 I HN 0.372 nan 8.210 nan 0.000 0.470 10 L N 6.157 127.342 121.223 -0.064 0.000 2.278 10 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 10 L C 0.502 177.349 176.870 -0.038 0.000 1.072 10 L CA -0.244 54.568 54.840 -0.048 0.000 0.819 10 L CB 1.117 43.103 42.059 -0.121 0.000 1.176 10 L HN 0.640 nan 8.230 nan 0.000 0.435 11 A N 2.039 124.875 122.820 0.026 0.000 2.301 11 A HA 0.553 4.873 4.320 -0.000 0.000 0.312 11 A C 0.655 178.292 177.584 0.090 0.000 1.182 11 A CA -0.194 51.865 52.037 0.037 0.000 0.826 11 A CB 0.833 19.854 19.000 0.035 0.000 1.134 11 A HN 0.788 nan 8.150 nan 0.000 0.501 12 T N -1.082 113.510 114.554 0.063 0.000 3.043 12 T HA 0.536 4.886 4.350 -0.000 0.000 0.272 12 T C 0.980 175.687 174.700 0.013 0.000 0.990 12 T CA 1.055 63.206 62.100 0.085 0.000 0.897 12 T CB -0.164 68.728 68.868 0.041 0.000 1.111 12 T HN 2.473 nan 8.240 nan 0.000 0.529 13 G N 0.524 109.329 108.800 0.008 0.000 2.395 13 G HA2 0.412 4.372 3.960 -0.000 0.000 0.201 13 G HA3 0.412 4.372 3.960 -0.000 0.000 0.201 13 G C 0.276 175.180 174.900 0.006 0.000 1.206 13 G CA 0.032 45.133 45.100 0.003 0.000 1.210 13 G HN 1.943 nan 8.290 nan 0.000 0.557 14 G N -2.847 105.959 108.800 0.011 0.000 2.756 14 G HA2 0.253 4.213 3.960 -0.000 0.000 0.678 14 G HA3 0.253 4.213 3.960 -0.000 0.000 0.678 14 G C 0.802 175.765 174.900 0.105 0.000 1.349 14 G CA 0.727 45.861 45.100 0.055 0.000 0.847 14 G HN 1.878 nan 8.290 nan 0.000 0.548 15 T N 0.301 114.945 114.554 0.150 0.000 2.881 15 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 15 T C 2.400 177.111 174.700 0.018 0.000 1.068 15 T CA 1.494 63.680 62.100 0.143 0.000 1.131 15 T CB -0.165 68.792 68.868 0.149 0.000 0.871 15 T HN 0.592 nan 8.240 nan 0.000 0.479 16 I N 0.600 121.193 120.570 0.038 0.000 2.850 16 I HA -0.076 4.094 4.170 -0.000 0.000 0.266 16 I C 1.602 177.723 176.117 0.006 0.000 1.257 16 I CA 0.701 62.009 61.300 0.013 0.000 1.465 16 I CB -0.116 37.903 38.000 0.032 0.000 1.091 16 I HN 0.165 nan 8.210 nan 0.000 0.467 17 A N -0.030 122.803 122.820 0.022 0.000 2.606 17 A HA 0.527 4.847 4.320 -0.000 0.000 0.290 17 A C 0.701 178.306 177.584 0.035 0.000 1.174 17 A CA 0.041 52.091 52.037 0.022 0.000 0.958 17 A CB -0.356 18.660 19.000 0.027 0.000 1.194 17 A HN 0.369 nan 8.150 nan 0.000 0.526 18 G N -0.076 108.744 108.800 0.034 0.000 2.502 18 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 18 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 18 G C -0.130 174.785 174.900 0.026 0.000 1.190 18 G CA 0.262 45.414 45.100 0.087 0.000 0.933 18 G HN 1.008 nan 8.290 nan 0.000 0.503 19 S N -1.784 113.969 115.700 0.088 0.000 2.547 19 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 19 S C -0.600 174.065 174.600 0.107 0.000 1.150 19 S CA -0.190 58.038 58.200 0.048 0.000 0.850 19 S CB 1.635 64.855 63.200 0.034 0.000 1.118 19 S HN 1.888 nan 8.310 nan 0.000 0.461 20 A N 0.756 123.620 122.820 0.073 0.000 2.485 20 A HA 0.962 5.282 4.320 -0.000 0.000 0.292 20 A C 0.959 178.572 177.584 0.049 0.000 1.147 20 A CA -0.524 51.569 52.037 0.092 0.000 0.750 20 A CB 0.727 19.797 19.000 0.116 0.000 1.331 20 A HN 1.871 nan 8.150 nan 0.000 0.419 21 A N -0.159 122.688 122.820 0.044 0.000 1.972 21 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 21 A C 1.243 178.839 177.584 0.021 0.000 1.169 21 A CA 2.223 54.277 52.037 0.028 0.000 0.635 21 A CB -0.743 18.272 19.000 0.025 0.000 0.810 21 A HN 1.726 nan 8.150 nan 0.000 0.446 22 T N -5.800 108.767 114.554 0.023 0.000 2.916 22 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 22 T C 0.970 175.676 174.700 0.010 0.000 1.055 22 T CA -0.004 62.105 62.100 0.015 0.000 1.009 22 T CB 1.507 70.384 68.868 0.015 0.000 1.118 22 T HN 0.325 nan 8.240 nan 0.000 0.497 23 G N 0.247 109.049 108.800 0.003 0.000 2.559 23 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 23 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 23 G C 1.182 176.080 174.900 -0.003 0.000 1.126 23 G CA 0.981 46.078 45.100 -0.004 0.000 0.778 23 G HN 1.031 nan 8.290 nan 0.000 0.543 24 T N -2.868 111.689 114.554 0.005 0.000 3.069 24 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 24 T C 0.813 175.523 174.700 0.017 0.000 1.053 24 T CA -0.258 61.847 62.100 0.008 0.000 0.964 24 T CB 0.265 69.139 68.868 0.009 0.000 1.005 24 T HN 0.264 nan 8.240 nan 0.000 0.532 25 Q N 2.288 122.103 119.800 0.024 0.000 2.390 25 Q HA 0.311 4.651 4.340 -0.000 0.000 0.249 25 Q C 0.604 176.639 176.000 0.058 0.000 0.996 25 Q CA -0.202 55.631 55.803 0.050 0.000 0.899 25 Q CB 0.829 29.605 28.738 0.064 0.000 1.216 25 Q HN 0.480 nan 8.270 nan 0.000 0.465 26 T N -0.924 113.673 114.554 0.072 0.000 3.023 26 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 26 T C 0.500 175.343 174.700 0.238 0.000 1.038 26 T CA 0.350 62.489 62.100 0.066 0.000 0.962 26 T CB 0.267 69.153 68.868 0.030 0.000 1.018 26 T HN 0.561 nan 8.240 nan 0.000 0.521 27 T N -2.471 112.240 114.554 0.261 0.000 2.906 27 T HA 0.619 4.969 4.350 -0.000 0.000 0.295 27 T C 1.043 175.828 174.700 0.141 0.000 1.075 27 T CA -0.167 62.078 62.100 0.241 0.000 1.005 27 T CB 1.285 70.214 68.868 0.102 0.000 1.136 27 T HN 0.748 nan 8.240 nan 0.000 0.498 28 G N 0.803 109.559 108.800 -0.073 0.000 2.168 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 28 G C -0.015 174.809 174.900 -0.126 0.000 0.997 28 G CA 0.768 45.794 45.100 -0.124 0.000 0.708 28 G HN 1.314 nan 8.290 nan 0.000 0.520 29 Y N -1.066 119.237 120.300 0.005 0.000 2.286 29 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 29 Y C 0.745 176.648 175.900 0.004 0.000 1.351 29 Y CA -1.215 56.888 58.100 0.005 0.000 1.640 29 Y CB 0.707 39.172 38.460 0.008 0.000 1.560 29 Y HN 0.173 nan 8.280 nan 0.000 0.574 30 K N 1.380 121.877 120.400 0.160 0.000 2.316 30 K HA 0.690 5.010 4.320 -0.000 0.000 0.267 30 K C -0.949 175.765 176.600 0.191 0.000 1.025 30 K CA -0.611 55.722 56.287 0.076 0.000 0.896 30 K CB 0.623 33.158 32.500 0.058 0.000 1.124 30 K HN 0.933 nan 8.250 nan 0.000 0.451 31 A N 2.658 125.560 122.820 0.137 0.000 2.332 31 A HA 0.527 4.847 4.320 -0.000 0.000 0.258 31 A C 0.812 178.449 177.584 0.089 0.000 1.087 31 A CA 0.223 52.369 52.037 0.182 0.000 0.802 31 A CB 0.094 19.191 19.000 0.161 0.000 1.042 31 A HN 1.147 nan 8.150 nan 0.000 0.489 32 G N -0.652 108.194 108.800 0.076 0.000 2.314 32 G HA2 0.122 4.081 3.960 -0.000 0.000 0.292 32 G HA3 0.122 4.081 3.960 -0.000 0.000 0.292 32 G C 0.648 175.569 174.900 0.036 0.000 1.059 32 G CA 0.733 45.857 45.100 0.041 0.000 0.982 32 G HN 1.933 nan 8.290 nan 0.000 0.505 33 A N -0.997 121.850 122.820 0.045 0.000 2.108 33 A HA 0.688 5.008 4.320 -0.000 0.000 0.206 33 A C 1.149 178.748 177.584 0.025 0.000 1.212 33 A CA 0.706 52.765 52.037 0.035 0.000 0.843 33 A CB 0.362 19.391 19.000 0.048 0.000 0.902 33 A HN 0.666 nan 8.150 nan 0.000 0.477 34 L N -0.259 120.978 121.223 0.023 0.000 2.344 34 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 34 L C 0.742 177.620 176.870 0.014 0.000 1.035 34 L CA -0.889 53.961 54.840 0.015 0.000 0.807 34 L CB 1.402 43.468 42.059 0.012 0.000 1.237 34 L HN 0.216 nan 8.230 nan 0.000 0.442 35 G N -0.135 108.671 108.800 0.010 0.000 2.504 35 G HA2 0.337 4.297 3.960 -0.000 0.000 0.288 35 G HA3 0.337 4.297 3.960 -0.000 0.000 0.288 35 G C 0.769 175.674 174.900 0.009 0.000 1.182 35 G CA -0.460 44.645 45.100 0.010 0.000 0.894 35 G HN 0.479 nan 8.290 nan 0.000 0.521 36 V N 0.291 120.212 119.914 0.011 0.000 2.380 36 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 36 V C 2.131 178.228 176.094 0.004 0.000 1.063 36 V CA 2.750 65.055 62.300 0.009 0.000 1.055 36 V CB -0.401 31.429 31.823 0.011 0.000 0.657 36 V HN 0.708 nan 8.190 nan 0.000 0.455 37 D N -0.701 119.701 120.400 0.004 0.000 2.178 37 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 37 D C 2.194 178.495 176.300 0.000 0.000 0.974 37 D CA 1.776 55.776 54.000 0.001 0.000 0.841 37 D CB -0.255 40.546 40.800 0.001 0.000 0.953 37 D HN 0.481 nan 8.370 nan 0.000 0.478 38 T N 1.421 115.976 114.554 0.001 0.000 2.746 38 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 38 T C 2.253 176.952 174.700 -0.001 0.000 1.039 38 T CA 0.511 62.611 62.100 0.000 0.000 1.142 38 T CB -0.144 68.725 68.868 0.002 0.000 0.866 38 T HN 0.130 nan 8.240 nan 0.000 0.444 39 L N 0.310 121.533 121.223 -0.000 0.000 2.046 39 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 39 L C 2.471 179.338 176.870 -0.004 0.000 1.077 39 L CA 1.264 56.103 54.840 -0.002 0.000 0.747 39 L CB -0.626 41.433 42.059 -0.001 0.000 0.896 39 L HN 0.268 nan 8.230 nan 0.000 0.432 40 I N 0.122 120.690 120.570 -0.004 0.000 2.226 40 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 40 I C 2.050 178.165 176.117 -0.005 0.000 1.100 40 I CA 1.141 62.438 61.300 -0.005 0.000 1.374 40 I CB -0.430 37.567 38.000 -0.004 0.000 1.057 40 I HN 0.367 nan 8.210 nan 0.000 0.413 41 N N 1.163 119.861 118.700 -0.004 0.000 2.396 41 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 41 N C 1.817 177.325 175.510 -0.005 0.000 1.028 41 N CA 1.215 54.262 53.050 -0.004 0.000 0.893 41 N CB -0.184 38.301 38.487 -0.003 0.000 0.967 41 N HN 0.335 nan 8.380 nan 0.000 0.440 42 A N 0.498 123.315 122.820 -0.005 0.000 1.969 42 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 42 A C 1.082 178.661 177.584 -0.007 0.000 1.169 42 A CA 0.918 52.951 52.037 -0.006 0.000 0.635 42 A CB -0.056 18.939 19.000 -0.008 0.000 0.810 42 A HN 0.101 nan 8.150 nan 0.000 0.445 43 V N -3.227 116.682 119.914 -0.007 0.000 2.271 43 V HA 0.287 4.407 4.120 -0.000 0.000 0.259 43 V C -2.339 173.751 176.094 -0.007 0.000 1.030 43 V CA -1.374 60.921 62.300 -0.008 0.000 0.957 43 V CB 0.589 32.406 31.823 -0.009 0.000 1.186 43 V HN 0.076 nan 8.190 nan 0.000 0.471 44 P HA -0.131 nan 4.420 nan 0.000 0.217 44 P C 1.400 178.696 177.300 -0.006 0.000 1.148 44 P CA 1.315 64.412 63.100 -0.006 0.000 0.828 44 P CB 0.359 32.056 31.700 -0.005 0.000 0.783 45 E N -0.661 119.534 120.200 -0.007 0.000 2.171 45 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 45 E C 1.973 178.568 176.600 -0.008 0.000 0.997 45 E CA 0.676 57.071 56.400 -0.007 0.000 0.810 45 E CB -1.409 28.286 29.700 -0.008 0.000 0.738 45 E HN 0.029 nan 8.360 nan 0.000 0.467 46 V N 0.925 120.833 119.914 -0.009 0.000 2.380 46 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 46 V C 1.543 177.632 176.094 -0.009 0.000 1.063 46 V CA 1.917 64.211 62.300 -0.010 0.000 1.055 46 V CB -0.188 31.629 31.823 -0.010 0.000 0.657 46 V HN 0.247 nan 8.190 nan 0.000 0.455 47 K N -0.630 119.765 120.400 -0.007 0.000 2.574 47 K HA -0.074 4.246 4.320 -0.000 0.000 0.193 47 K C 1.696 178.292 176.600 -0.006 0.000 1.035 47 K CA 0.695 56.978 56.287 -0.007 0.000 0.982 47 K CB -0.045 32.452 32.500 -0.006 0.000 0.795 47 K HN 0.494 nan 8.250 nan 0.000 0.491 48 K N -0.103 120.293 120.400 -0.007 0.000 2.354 48 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 48 K C 1.353 177.949 176.600 -0.007 0.000 1.038 48 K CA 0.133 56.416 56.287 -0.007 0.000 1.052 48 K CB 0.494 32.990 32.500 -0.007 0.000 0.861 48 K HN 0.042 nan 8.250 nan 0.000 0.535 49 L N 0.246 121.464 121.223 -0.008 0.000 2.416 49 L HA 0.231 4.571 4.340 -0.000 0.000 0.216 49 L C 0.673 177.538 176.870 -0.008 0.000 1.098 49 L CA -0.134 54.701 54.840 -0.009 0.000 0.840 49 L CB 0.350 42.403 42.059 -0.011 0.000 0.981 49 L HN 0.054 nan 8.230 nan 0.000 0.462 50 A N -1.062 121.754 122.820 -0.007 0.000 2.515 50 A HA 0.416 4.736 4.320 -0.000 0.000 0.292 50 A C -1.420 176.160 177.584 -0.006 0.000 1.065 50 A CA -0.722 51.311 52.037 -0.006 0.000 0.641 50 A CB 0.669 19.664 19.000 -0.007 0.000 1.306 50 A HN -0.023 nan 8.150 nan 0.000 0.441 51 N N 1.088 119.784 118.700 -0.006 0.000 2.437 51 N HA 0.432 5.172 4.740 -0.000 0.000 0.243 51 N C -0.304 175.202 175.510 -0.006 0.000 1.041 51 N CA 0.120 53.167 53.050 -0.005 0.000 0.940 51 N CB 1.370 39.854 38.487 -0.004 0.000 1.133 51 N HN 0.893 nan 8.380 nan 0.000 0.506 52 V N 0.212 120.122 119.914 -0.007 0.000 2.612 52 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 52 V C -0.246 175.845 176.094 -0.006 0.000 1.046 52 V CA -0.729 61.566 62.300 -0.008 0.000 0.946 52 V CB 1.543 33.361 31.823 -0.010 0.000 1.003 52 V HN 0.369 nan 8.190 nan 0.000 0.459 53 K N 3.244 123.640 120.400 -0.007 0.000 2.507 53 K HA 0.709 5.028 4.320 -0.000 0.000 0.252 53 K C -0.103 176.495 176.600 -0.004 0.000 0.943 53 K CA -0.277 56.008 56.287 -0.004 0.000 0.808 53 K CB 2.273 34.772 32.500 -0.002 0.000 1.142 53 K HN 1.094 nan 8.250 nan 0.000 0.426 54 G N 1.581 110.381 108.800 -0.001 0.000 2.367 54 G HA2 0.359 4.319 3.960 -0.000 0.000 0.314 54 G HA3 0.359 4.319 3.960 -0.000 0.000 0.314 54 G C -1.128 173.778 174.900 0.010 0.000 1.130 54 G CA -0.240 44.861 45.100 0.002 0.000 0.864 54 G HN 0.606 nan 8.290 nan 0.000 0.486 55 E N 0.845 121.056 120.200 0.019 0.000 2.246 55 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 55 E C -1.017 175.618 176.600 0.058 0.000 0.880 55 E CA -0.747 55.675 56.400 0.037 0.000 0.762 55 E CB 1.793 31.522 29.700 0.047 0.000 1.180 55 E HN 0.323 nan 8.360 nan 0.000 0.416 56 Q N 4.513 124.345 119.800 0.053 0.000 2.441 56 Q HA 0.181 4.520 4.340 -0.000 0.000 0.234 56 Q C -0.407 175.646 176.000 0.090 0.000 1.078 56 Q CA -0.032 55.808 55.803 0.061 0.000 0.907 56 Q CB 0.243 28.996 28.738 0.025 0.000 1.269 56 Q HN 0.710 nan 8.270 nan 0.000 0.502 57 F N 2.052 121.990 119.950 -0.019 0.000 2.206 57 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 57 F C 0.459 176.248 175.800 -0.018 0.000 1.090 57 F CA 1.155 59.144 58.000 -0.018 0.000 1.323 57 F CB 0.462 39.452 39.000 -0.018 0.000 1.028 57 F HN 0.577 nan 8.300 nan 0.000 0.492 58 S N -1.323 114.457 115.700 0.133 0.000 2.669 58 S HA 0.322 4.792 4.470 -0.000 0.000 0.266 58 S C -1.404 173.225 174.600 0.048 0.000 1.149 58 S CA -1.048 57.172 58.200 0.033 0.000 0.842 58 S CB 1.330 64.577 63.200 0.079 0.000 1.160 58 S HN 0.077 nan 8.310 nan 0.000 0.487 59 N N 0.855 119.566 118.700 0.018 0.000 2.839 59 N HA 0.429 5.169 4.740 -0.000 0.000 0.230 59 N C -1.156 174.356 175.510 0.002 0.000 1.388 59 N CA -0.087 52.971 53.050 0.013 0.000 0.747 59 N CB 0.932 39.424 38.487 0.009 0.000 1.411 59 N HN 0.900 nan 8.380 nan 0.000 0.556 60 M N -0.363 119.233 119.600 -0.006 0.000 2.667 60 M HA 0.824 5.303 4.480 -0.000 0.000 0.286 60 M C -0.823 175.464 176.300 -0.022 0.000 1.270 60 M CA -1.118 54.173 55.300 -0.014 0.000 0.826 60 M CB 1.620 34.210 32.600 -0.017 0.000 1.743 60 M HN 0.047 nan 8.290 nan 0.000 0.460 61 A N 1.179 123.991 122.820 -0.014 0.000 2.409 61 A HA 0.454 4.774 4.320 -0.000 0.000 0.262 61 A C 1.031 178.601 177.584 -0.023 0.000 1.113 61 A CA -0.032 52.002 52.037 -0.006 0.000 0.790 61 A CB 0.162 19.156 19.000 -0.010 0.000 1.046 61 A HN 1.070 nan 8.150 nan 0.000 0.496 62 S N 1.488 117.175 115.700 -0.022 0.000 2.500 62 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 62 S C 1.265 175.884 174.600 0.031 0.000 0.989 62 S CA 1.232 59.417 58.200 -0.025 0.000 0.951 62 S CB -0.271 62.957 63.200 0.047 0.000 0.759 62 S HN 0.841 nan 8.310 nan 0.000 0.523 63 E N 1.471 121.685 120.200 0.023 0.000 2.418 63 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 63 E C 0.695 177.301 176.600 0.010 0.000 1.026 63 E CA 0.584 56.995 56.400 0.019 0.000 0.862 63 E CB -0.491 29.211 29.700 0.004 0.000 0.799 63 E HN 0.550 nan 8.360 nan 0.000 0.518 64 N N 0.407 119.109 118.700 0.002 0.000 2.230 64 N HA 0.085 4.825 4.740 -0.000 0.000 0.202 64 N C 0.024 175.536 175.510 0.004 0.000 1.119 64 N CA -0.156 52.893 53.050 -0.001 0.000 0.851 64 N CB 0.211 38.693 38.487 -0.008 0.000 0.990 64 N HN 0.176 nan 8.380 nan 0.000 0.497 65 M N 1.593 121.200 119.600 0.011 0.000 2.238 65 M HA 0.055 4.535 4.480 -0.000 0.000 0.347 65 M C 0.328 176.641 176.300 0.021 0.000 1.173 65 M CA 0.167 55.481 55.300 0.024 0.000 1.147 65 M CB 0.521 33.155 32.600 0.057 0.000 1.547 65 M HN 0.122 nan 8.290 nan 0.000 0.455 66 T N 1.086 115.647 114.554 0.011 0.000 2.907 66 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 66 T C 0.925 175.601 174.700 -0.041 0.000 1.066 66 T CA -0.560 61.537 62.100 -0.005 0.000 1.012 66 T CB 1.223 70.092 68.868 0.000 0.000 1.184 66 T HN 0.683 nan 8.240 nan 0.000 0.522 67 G N 0.527 109.300 108.800 -0.045 0.000 2.469 67 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 67 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 67 G C 0.966 175.798 174.900 -0.113 0.000 1.136 67 G CA 0.974 46.016 45.100 -0.097 0.000 0.759 67 G HN 0.810 nan 8.290 nan 0.000 0.562 68 D N 0.335 120.711 120.400 -0.041 0.000 2.104 68 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 68 D C 2.778 179.073 176.300 -0.008 0.000 0.994 68 D CA 1.133 55.124 54.000 -0.016 0.000 0.830 68 D CB -0.627 40.175 40.800 0.003 0.000 0.959 68 D HN 0.246 nan 8.370 nan 0.000 0.452 69 V N 0.862 120.782 119.914 0.010 0.000 2.427 69 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 69 V C 2.662 178.802 176.094 0.076 0.000 1.051 69 V CA 0.877 63.236 62.300 0.098 0.000 1.048 69 V CB -0.402 31.492 31.823 0.119 0.000 0.666 69 V HN 0.045 nan 8.190 nan 0.000 0.456 70 V N -0.212 119.635 119.914 -0.112 0.000 2.427 70 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 70 V C 2.345 178.169 176.094 -0.450 0.000 1.051 70 V CA 1.749 63.857 62.300 -0.319 0.000 1.048 70 V CB -0.514 30.969 31.823 -0.568 0.000 0.666 70 V HN 0.494 nan 8.190 nan 0.000 0.456 71 L N 0.402 121.400 121.223 -0.376 0.000 2.017 71 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 71 L C 2.373 179.258 176.870 0.026 0.000 1.073 71 L CA 1.951 56.704 54.840 -0.145 0.000 0.745 71 L CB -0.746 41.308 42.059 -0.008 0.000 0.894 71 L HN 0.226 nan 8.230 nan 0.000 0.432 72 K N -0.900 119.546 120.400 0.076 0.000 2.097 72 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 72 K C 2.016 178.745 176.600 0.214 0.000 1.050 72 K CA 1.435 57.832 56.287 0.183 0.000 0.938 72 K CB -0.478 32.173 32.500 0.251 0.000 0.718 72 K HN 0.240 nan 8.250 nan 0.000 0.442 73 L N 1.199 122.476 121.223 0.090 0.000 2.042 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 73 L C 2.398 179.181 176.870 -0.144 0.000 1.076 73 L CA 1.774 56.398 54.840 -0.361 0.000 0.749 73 L CB -0.790 40.953 42.059 -0.527 0.000 0.893 73 L HN 0.073 nan 8.230 nan 0.000 0.432 74 S N -1.209 114.482 115.700 -0.016 0.000 2.370 74 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 74 S C 1.929 176.576 174.600 0.079 0.000 1.033 74 S CA 1.690 59.947 58.200 0.094 0.000 1.011 74 S CB -0.226 63.145 63.200 0.285 0.000 0.852 74 S HN 0.715 nan 8.310 nan 0.000 0.457 75 Q N -0.091 119.762 119.800 0.087 0.000 2.123 75 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 75 Q C 2.395 178.435 176.000 0.066 0.000 0.966 75 Q CA 1.242 57.093 55.803 0.080 0.000 0.845 75 Q CB -0.227 28.565 28.738 0.089 0.000 0.907 75 Q HN 0.315 nan 8.270 nan 0.000 0.439 76 R N 0.933 121.479 120.500 0.076 0.000 2.081 76 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 76 R C 1.889 178.202 176.300 0.022 0.000 1.131 76 R CA 1.347 57.493 56.100 0.077 0.000 0.960 76 R CB -0.757 29.634 30.300 0.150 0.000 0.856 76 R HN 0.111 nan 8.270 nan 0.000 0.436 77 V N 1.438 121.341 119.914 -0.017 0.000 2.515 77 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 77 V C 1.969 178.063 176.094 0.000 0.000 1.058 77 V CA 1.869 64.152 62.300 -0.029 0.000 1.064 77 V CB -0.617 31.174 31.823 -0.053 0.000 0.675 77 V HN 0.398 nan 8.190 nan 0.000 0.461 78 N N 0.059 118.770 118.700 0.018 0.000 2.188 78 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 78 N C 1.856 177.377 175.510 0.019 0.000 1.018 78 N CA 1.304 54.367 53.050 0.022 0.000 0.858 78 N CB -0.032 38.474 38.487 0.032 0.000 0.989 78 N HN 0.608 nan 8.380 nan 0.000 0.426 79 E N 0.859 121.073 120.200 0.023 0.000 2.031 79 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 79 E C 2.177 178.786 176.600 0.015 0.000 0.994 79 E CA 0.724 57.137 56.400 0.022 0.000 0.800 79 E CB -0.136 29.582 29.700 0.031 0.000 0.752 79 E HN 0.270 nan 8.360 nan 0.000 0.447 80 L N 0.450 121.681 121.223 0.012 0.000 2.042 80 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 80 L C 2.339 179.210 176.870 0.002 0.000 1.076 80 L CA 0.550 55.393 54.840 0.005 0.000 0.749 80 L CB -0.234 41.823 42.059 -0.002 0.000 0.893 80 L HN 0.176 nan 8.230 nan 0.000 0.432 81 L N -0.378 120.846 121.223 0.001 0.000 2.362 81 L HA -0.070 4.269 4.340 -0.000 0.000 0.219 81 L C 2.532 179.404 176.870 0.004 0.000 1.134 81 L CA 1.525 56.366 54.840 0.001 0.000 0.807 81 L CB -1.144 40.917 42.059 0.002 0.000 0.927 81 L HN 0.139 nan 8.230 nan 0.000 0.447 82 A N -0.978 121.845 122.820 0.006 0.000 2.067 82 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 82 A C 1.395 178.982 177.584 0.004 0.000 1.156 82 A CA 0.236 52.277 52.037 0.006 0.000 0.683 82 A CB -0.258 18.747 19.000 0.008 0.000 0.808 82 A HN 0.287 nan 8.150 nan 0.000 0.455 83 R N 0.245 120.747 120.500 0.004 0.000 2.615 83 R HA 0.223 4.563 4.340 -0.000 0.000 0.270 83 R C -0.511 175.790 176.300 0.002 0.000 1.081 83 R CA -0.270 55.832 56.100 0.004 0.000 1.154 83 R CB 0.302 30.604 30.300 0.004 0.000 1.063 83 R HN 0.139 nan 8.270 nan 0.000 0.519 84 D N 0.722 121.123 120.400 0.002 0.000 2.323 84 D HA -0.091 4.549 4.640 -0.000 0.000 0.209 84 D C 0.644 176.944 176.300 0.000 0.000 0.973 84 D CA 1.000 55.001 54.000 0.001 0.000 0.874 84 D CB 0.064 40.864 40.800 0.001 0.000 0.930 84 D HN 0.545 nan 8.370 nan 0.000 0.521 85 D N 0.289 120.690 120.400 0.001 0.000 2.336 85 D HA -0.002 4.638 4.640 -0.000 0.000 0.228 85 D C 0.014 176.313 176.300 -0.001 0.000 1.120 85 D CA -0.112 53.888 54.000 -0.000 0.000 0.839 85 D CB 0.351 41.151 40.800 0.000 0.000 0.932 85 D HN -0.109 nan 8.370 nan 0.000 0.509 86 V N 1.388 121.301 119.914 -0.001 0.000 2.482 86 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 86 V C 0.024 176.116 176.094 -0.003 0.000 1.026 86 V CA -0.636 61.662 62.300 -0.003 0.000 0.856 86 V CB 2.158 33.979 31.823 -0.004 0.000 1.001 86 V HN -0.066 nan 8.190 nan 0.000 0.424 87 D N 3.341 123.739 120.400 -0.004 0.000 2.355 87 D HA 0.277 4.917 4.640 -0.000 0.000 0.206 87 D C 0.785 177.084 176.300 -0.002 0.000 1.010 87 D CA 0.953 54.953 54.000 -0.001 0.000 0.875 87 D CB 1.709 42.509 40.800 -0.000 0.000 0.966 87 D HN 0.700 nan 8.370 nan 0.000 0.512 88 G N -0.305 108.490 108.800 -0.007 0.000 2.576 88 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 88 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 88 G C -1.823 173.062 174.900 -0.025 0.000 1.442 88 G CA -0.437 44.657 45.100 -0.011 0.000 0.792 88 G HN -0.068 nan 8.290 nan 0.000 0.491 89 V N -0.256 119.633 119.914 -0.041 0.000 2.709 89 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 89 V C -0.523 175.510 176.094 -0.102 0.000 1.062 89 V CA -0.736 61.521 62.300 -0.072 0.000 0.901 89 V CB 1.946 33.714 31.823 -0.092 0.000 1.003 89 V HN 0.689 nan 8.190 nan 0.000 0.425 90 V N 5.595 125.441 119.914 -0.113 0.000 2.448 90 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 90 V C -0.376 175.600 176.094 -0.197 0.000 1.025 90 V CA -0.380 61.841 62.300 -0.132 0.000 0.859 90 V CB 1.790 33.568 31.823 -0.076 0.000 0.988 90 V HN 0.682 nan 8.190 nan 0.000 0.431 91 I N 4.587 124.959 120.570 -0.331 0.000 2.354 91 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 91 I C 0.576 176.574 176.117 -0.199 0.000 1.007 91 I CA -0.324 60.737 61.300 -0.398 0.000 1.167 91 I CB 1.972 39.414 38.000 -0.930 0.000 1.320 91 I HN 0.689 nan 8.210 nan 0.000 0.458 92 T N 2.623 117.136 114.554 -0.068 0.000 2.832 92 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 92 T C -0.375 174.400 174.700 0.126 0.000 0.968 92 T CA -0.300 61.818 62.100 0.029 0.000 1.107 92 T CB 1.103 69.982 68.868 0.018 0.000 0.916 92 T HN 0.534 nan 8.240 nan 0.000 0.517 93 H N 0.927 120.042 119.070 0.075 0.000 3.008 93 H HA 0.521 5.077 4.556 -0.000 0.000 0.354 93 H C 0.281 175.680 175.328 0.118 0.000 1.252 93 H CA -0.350 55.775 56.048 0.129 0.000 1.117 93 H CB 1.834 31.760 29.762 0.273 0.000 1.857 93 H HN 0.975 nan 8.280 nan 0.000 0.547 94 G N -0.203 108.673 108.800 0.126 0.000 2.606 94 G HA2 0.198 4.158 3.960 -0.000 0.000 0.252 94 G HA3 0.198 4.158 3.960 -0.000 0.000 0.252 94 G C 1.036 176.158 174.900 0.371 0.000 1.206 94 G CA 0.303 45.522 45.100 0.199 0.000 0.861 94 G HN 0.663 nan 8.290 nan 0.000 0.561 95 T N -2.022 112.711 114.554 0.299 0.000 2.978 95 T HA -0.043 4.307 4.350 -0.000 0.000 0.262 95 T C 1.508 176.415 174.700 0.345 0.000 1.063 95 T CA 1.357 63.695 62.100 0.397 0.000 1.140 95 T CB -0.096 69.026 68.868 0.424 0.000 0.886 95 T HN 0.312 nan 8.240 nan 0.000 0.470 96 D N 2.613 123.146 120.400 0.221 0.000 2.133 96 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 96 D C 1.937 178.321 176.300 0.140 0.000 0.997 96 D CA 2.119 56.204 54.000 0.142 0.000 0.840 96 D CB -0.431 40.425 40.800 0.094 0.000 0.947 96 D HN 0.722 nan 8.370 nan 0.000 0.452 97 T N -2.621 112.046 114.554 0.189 0.000 3.288 97 T HA 0.224 4.574 4.350 -0.000 0.000 0.293 97 T C 1.342 176.088 174.700 0.077 0.000 1.008 97 T CA -0.273 61.910 62.100 0.139 0.000 0.929 97 T CB 0.164 69.111 68.868 0.132 0.000 1.152 97 T HN -0.079 nan 8.240 nan 0.000 0.517 98 V N 2.497 122.444 119.914 0.056 0.000 2.490 98 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 98 V C 2.585 178.456 176.094 -0.372 0.000 1.061 98 V CA 2.603 64.710 62.300 -0.322 0.000 1.064 98 V CB -0.376 31.355 31.823 -0.153 0.000 0.670 98 V HN 0.812 nan 8.190 nan 0.000 0.461 99 E N -0.755 119.366 120.200 -0.131 0.000 2.150 99 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 99 E C 1.870 178.261 176.600 -0.349 0.000 0.985 99 E CA 1.707 57.994 56.400 -0.188 0.000 0.814 99 E CB -0.330 29.359 29.700 -0.018 0.000 0.752 99 E HN 0.749 nan 8.360 nan 0.000 0.466 100 E N 0.988 121.045 120.200 -0.238 0.000 2.051 100 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 100 E C 2.231 178.760 176.600 -0.119 0.000 0.979 100 E CA 1.230 57.536 56.400 -0.157 0.000 0.803 100 E CB 0.122 29.786 29.700 -0.060 0.000 0.761 100 E HN 0.148 nan 8.360 nan 0.000 0.451 101 S N 0.800 116.369 115.700 -0.219 0.000 2.368 101 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 101 S C 2.117 176.495 174.600 -0.369 0.000 1.029 101 S CA 0.939 59.006 58.200 -0.222 0.000 0.988 101 S CB -0.184 62.879 63.200 -0.229 0.000 0.838 101 S HN 0.359 nan 8.310 nan 0.000 0.462 102 A N 0.371 122.683 122.820 -0.846 0.000 1.933 102 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 102 A C 1.976 179.426 177.584 -0.225 0.000 1.175 102 A CA 1.365 52.815 52.037 -0.979 0.000 0.628 102 A CB -0.778 17.572 19.000 -1.084 0.000 0.814 102 A HN 0.552 nan 8.150 nan 0.000 0.444 103 Y N -1.171 118.967 120.300 -0.270 0.000 2.314 103 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 103 Y C 1.841 177.744 175.900 0.005 0.000 1.129 103 Y CA 0.785 58.815 58.100 -0.117 0.000 1.201 103 Y CB -0.563 37.773 38.460 -0.207 0.000 0.999 103 Y HN 0.344 nan 8.280 nan 0.000 0.541 104 F N -0.160 119.662 119.950 -0.212 0.000 2.102 104 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 104 F C 1.802 177.510 175.800 -0.153 0.000 1.105 104 F CA 1.623 59.484 58.000 -0.232 0.000 1.239 104 F CB -0.589 38.332 39.000 -0.132 0.000 0.991 104 F HN 0.022 nan 8.300 nan 0.000 0.474 105 L N -0.341 121.044 121.223 0.270 0.000 2.201 105 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 105 L C 2.283 179.225 176.870 0.120 0.000 1.105 105 L CA 1.576 56.552 54.840 0.227 0.000 0.775 105 L CB -1.238 41.010 42.059 0.316 0.000 0.913 105 L HN 0.239 nan 8.230 nan 0.000 0.440 106 H N -0.666 118.388 119.070 -0.026 0.000 2.421 106 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 106 H C 1.871 177.165 175.328 -0.055 0.000 1.087 106 H CA 1.662 57.694 56.048 -0.028 0.000 1.330 106 H CB 0.110 29.869 29.762 -0.004 0.000 1.388 106 H HN 0.272 nan 8.280 nan 0.000 0.526 107 L N -0.833 120.265 121.223 -0.208 0.000 2.477 107 L HA 0.087 4.427 4.340 -0.000 0.000 0.220 107 L C 1.711 178.478 176.870 -0.172 0.000 1.106 107 L CA 1.104 55.786 54.840 -0.263 0.000 0.851 107 L CB 0.228 41.945 42.059 -0.570 0.000 0.994 107 L HN 0.424 nan 8.230 nan 0.000 0.462 108 T N -4.972 109.486 114.554 -0.159 0.000 3.003 108 T HA 0.219 4.569 4.350 -0.000 0.000 0.261 108 T C 0.460 175.157 174.700 -0.005 0.000 1.003 108 T CA -0.140 61.907 62.100 -0.088 0.000 0.917 108 T CB 0.144 68.931 68.868 -0.135 0.000 1.084 108 T HN -0.127 nan 8.240 nan 0.000 0.522 109 V N 3.344 123.268 119.914 0.016 0.000 2.432 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 109 V C 0.203 176.307 176.094 0.017 0.000 1.046 109 V CA -0.556 61.764 62.300 0.033 0.000 0.945 109 V CB 0.905 32.760 31.823 0.054 0.000 0.992 109 V HN 0.278 nan 8.190 nan 0.000 0.471 110 K N 3.655 124.062 120.400 0.012 0.000 2.765 110 K HA 0.422 4.742 4.320 -0.000 0.000 0.246 110 K C -0.124 176.479 176.600 0.006 0.000 1.254 110 K CA 0.129 56.417 56.287 0.002 0.000 1.219 110 K CB 0.755 33.252 32.500 -0.004 0.000 1.747 110 K HN 0.599 nan 8.250 nan 0.000 0.372 111 S N -0.047 115.661 115.700 0.014 0.000 2.565 111 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 111 S C -0.575 174.040 174.600 0.025 0.000 1.153 111 S CA -0.555 57.654 58.200 0.014 0.000 0.835 111 S CB 1.370 64.578 63.200 0.013 0.000 1.122 111 S HN 0.221 nan 8.310 nan 0.000 0.462 112 D N 1.395 121.807 120.400 0.019 0.000 2.354 112 D HA 0.211 4.851 4.640 -0.000 0.000 0.209 112 D C 0.004 176.318 176.300 0.022 0.000 1.015 112 D CA 0.486 54.502 54.000 0.026 0.000 0.867 112 D CB 0.237 41.046 40.800 0.014 0.000 0.933 112 D HN 0.412 nan 8.370 nan 0.000 0.520 113 K N 1.538 121.948 120.400 0.017 0.000 2.436 113 K HA 0.144 4.464 4.320 -0.000 0.000 0.275 113 K C -2.449 174.162 176.600 0.018 0.000 0.999 113 K CA -1.274 55.021 56.287 0.013 0.000 0.980 113 K CB 0.214 32.718 32.500 0.008 0.000 0.919 113 K HN -0.086 nan 8.250 nan 0.000 0.484 114 P HA -0.010 nan 4.420 nan 0.000 0.267 114 P C -1.022 176.287 177.300 0.015 0.000 1.205 114 P CA -0.029 63.086 63.100 0.025 0.000 0.765 114 P CB 0.566 32.284 31.700 0.031 0.000 0.828 115 V N 5.551 125.482 119.914 0.029 0.000 2.349 115 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 115 V C -0.102 176.015 176.094 0.039 0.000 1.014 115 V CA -0.516 61.787 62.300 0.006 0.000 0.826 115 V CB 1.930 33.777 31.823 0.040 0.000 1.009 115 V HN 0.201 nan 8.190 nan 0.000 0.431 116 V N 5.697 125.596 119.914 -0.024 0.000 2.384 116 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 116 V C -0.463 175.598 176.094 -0.055 0.000 1.020 116 V CA -0.573 61.740 62.300 0.020 0.000 0.850 116 V CB 1.625 33.455 31.823 0.012 0.000 0.987 116 V HN 0.615 nan 8.190 nan 0.000 0.436 117 F N 3.726 123.643 119.950 -0.055 0.000 2.394 117 F HA 0.649 5.176 4.527 -0.000 0.000 0.340 117 F C 0.214 175.963 175.800 -0.085 0.000 1.105 117 F CA -0.204 57.751 58.000 -0.075 0.000 1.124 117 F CB 1.800 40.724 39.000 -0.127 0.000 1.145 117 F HN 0.291 nan 8.300 nan 0.000 0.505 118 V N 3.100 123.063 119.914 0.082 0.000 2.789 118 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 118 V C -1.044 175.080 176.094 0.051 0.000 1.073 118 V CA -0.327 61.988 62.300 0.025 0.000 0.921 118 V CB 1.574 33.395 31.823 -0.002 0.000 1.009 118 V HN 0.978 nan 8.190 nan 0.000 0.426 119 A N 4.503 127.331 122.820 0.013 0.000 2.525 119 A HA 1.106 5.426 4.320 -0.000 0.000 0.291 119 A C -0.689 176.925 177.584 0.049 0.000 1.268 119 A CA -0.264 51.809 52.037 0.059 0.000 0.712 119 A CB 1.771 20.819 19.000 0.080 0.000 1.320 119 A HN 2.282 nan 8.150 nan 0.000 0.456 120 A N -1.060 121.810 122.820 0.084 0.000 2.547 120 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 120 A C -0.160 177.479 177.584 0.091 0.000 1.056 120 A CA -0.408 51.669 52.037 0.066 0.000 0.688 120 A CB 0.956 19.968 19.000 0.019 0.000 1.282 120 A HN 0.648 nan 8.150 nan 0.000 0.400 121 M N 0.347 119.999 119.600 0.086 0.000 2.476 121 M HA 0.157 4.637 4.480 -0.000 0.000 0.262 121 M C 0.722 177.025 176.300 0.005 0.000 1.111 121 M CA 1.113 56.465 55.300 0.086 0.000 1.127 121 M CB -0.620 32.039 32.600 0.098 0.000 1.376 121 M HN 0.687 nan 8.290 nan 0.000 0.465 122 R N 0.174 120.642 120.500 -0.054 0.000 2.589 122 R HA 0.416 4.756 4.340 -0.000 0.000 0.293 122 R C -2.382 173.764 176.300 -0.256 0.000 0.963 122 R CA -1.785 54.225 56.100 -0.150 0.000 0.905 122 R CB 1.000 31.248 30.300 -0.087 0.000 1.144 122 R HN -0.086 nan 8.270 nan 0.000 0.459 123 P HA -0.037 nan 4.420 nan 0.000 0.269 123 P C -0.084 177.097 177.300 -0.199 0.000 1.217 123 P CA 0.178 63.008 63.100 -0.451 0.000 0.783 123 P CB 0.643 32.014 31.700 -0.548 0.000 0.898 124 A N 1.584 124.328 122.820 -0.126 0.000 2.121 124 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 124 A C 1.562 179.113 177.584 -0.055 0.000 1.154 124 A CA 1.957 53.953 52.037 -0.068 0.000 0.679 124 A CB -1.478 17.499 19.000 -0.039 0.000 0.795 124 A HN 0.633 nan 8.150 nan 0.000 0.458 125 T N -2.898 111.619 114.554 -0.062 0.000 3.144 125 T HA 0.582 4.932 4.350 -0.000 0.000 0.249 125 T C 0.612 175.287 174.700 -0.041 0.000 1.089 125 T CA 0.317 62.394 62.100 -0.038 0.000 0.989 125 T CB -0.219 68.635 68.868 -0.022 0.000 0.992 125 T HN 0.510 nan 8.240 nan 0.000 0.540 126 A N 1.332 124.115 122.820 -0.062 0.000 2.302 126 A HA 0.672 4.992 4.320 -0.000 0.000 0.285 126 A C 0.224 177.788 177.584 -0.034 0.000 1.105 126 A CA -0.869 51.137 52.037 -0.052 0.000 0.816 126 A CB 0.093 19.045 19.000 -0.080 0.000 1.067 126 A HN 0.552 nan 8.150 nan 0.000 0.489 127 I N 1.392 121.948 120.570 -0.023 0.000 2.598 127 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 127 I C 0.677 176.784 176.117 -0.018 0.000 1.140 127 I CA 0.772 62.062 61.300 -0.016 0.000 1.420 127 I CB 0.355 38.349 38.000 -0.010 0.000 1.387 127 I HN 0.793 nan 8.210 nan 0.000 0.553 128 S N 3.716 119.406 115.700 -0.016 0.000 3.698 128 S HA -0.171 4.299 4.470 -0.000 0.000 0.338 128 S C 0.340 174.929 174.600 -0.019 0.000 1.089 128 S CA 0.352 58.543 58.200 -0.014 0.000 0.991 128 S CB -1.120 62.074 63.200 -0.010 0.000 0.909 128 S HN 0.906 nan 8.310 nan 0.000 0.485 129 A N 1.471 124.275 122.820 -0.027 0.000 2.511 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 129 A C 1.278 178.848 177.584 -0.023 0.000 1.069 129 A CA 0.343 52.358 52.037 -0.036 0.000 0.763 129 A CB 0.256 19.230 19.000 -0.044 0.000 1.001 129 A HN 0.567 nan 8.150 nan 0.000 0.498 130 D N 2.822 123.210 120.400 -0.019 0.000 2.323 130 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 130 D C 1.506 177.801 176.300 -0.008 0.000 0.973 130 D CA 0.997 54.993 54.000 -0.008 0.000 0.874 130 D CB -0.660 40.144 40.800 0.006 0.000 0.930 130 D HN 0.569 nan 8.370 nan 0.000 0.521 131 G N 2.254 111.046 108.800 -0.014 0.000 2.491 131 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.218 131 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.218 131 G C -0.554 174.340 174.900 -0.011 0.000 1.180 131 G CA 0.927 46.020 45.100 -0.011 0.000 0.774 131 G HN 0.343 nan 8.290 nan 0.000 0.562 132 P HA -0.143 nan 4.420 nan 0.000 0.214 132 P C 2.011 179.303 177.300 -0.012 0.000 1.163 132 P CA 1.488 64.580 63.100 -0.012 0.000 0.889 132 P CB -0.129 31.564 31.700 -0.013 0.000 0.790 133 M N -0.830 118.762 119.600 -0.012 0.000 2.213 133 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 133 M C 1.446 177.736 176.300 -0.016 0.000 1.062 133 M CA 1.714 57.006 55.300 -0.014 0.000 1.105 133 M CB -1.083 31.509 32.600 -0.013 0.000 1.385 133 M HN -0.203 nan 8.290 nan 0.000 0.417 134 N N 0.179 118.870 118.700 -0.014 0.000 2.120 134 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 134 N C 1.632 177.132 175.510 -0.017 0.000 1.024 134 N CA 1.435 54.475 53.050 -0.017 0.000 0.852 134 N CB -0.698 37.783 38.487 -0.011 0.000 1.003 134 N HN 0.352 nan 8.380 nan 0.000 0.424 135 L N 0.880 122.095 121.223 -0.014 0.000 2.046 135 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 135 L C 2.059 178.919 176.870 -0.016 0.000 1.077 135 L CA 1.153 55.985 54.840 -0.014 0.000 0.747 135 L CB -0.899 41.153 42.059 -0.012 0.000 0.896 135 L HN 0.080 nan 8.230 nan 0.000 0.432 136 L N -0.257 120.956 121.223 -0.015 0.000 2.012 136 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 136 L C 2.439 179.298 176.870 -0.018 0.000 1.073 136 L CA 1.884 56.715 54.840 -0.016 0.000 0.748 136 L CB -0.601 41.449 42.059 -0.015 0.000 0.891 136 L HN 0.388 nan 8.230 nan 0.000 0.431 137 E N -0.760 119.427 120.200 -0.021 0.000 2.110 137 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 137 E C 2.155 178.741 176.600 -0.023 0.000 0.988 137 E CA 0.961 57.345 56.400 -0.027 0.000 0.804 137 E CB -0.278 29.403 29.700 -0.033 0.000 0.745 137 E HN 0.659 nan 8.360 nan 0.000 0.458 138 A N 0.947 123.755 122.820 -0.020 0.000 1.877 138 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 138 A C 2.508 180.084 177.584 -0.013 0.000 1.186 138 A CA 1.269 53.297 52.037 -0.015 0.000 0.620 138 A CB -0.727 18.261 19.000 -0.019 0.000 0.822 138 A HN 0.120 nan 8.150 nan 0.000 0.443 139 V N 0.246 120.150 119.914 -0.016 0.000 2.343 139 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 139 V C 2.669 178.758 176.094 -0.009 0.000 1.051 139 V CA 2.303 64.595 62.300 -0.014 0.000 1.036 139 V CB -0.864 30.950 31.823 -0.015 0.000 0.654 139 V HN 0.701 nan 8.190 nan 0.000 0.451 140 R N 0.001 120.493 120.500 -0.012 0.000 2.083 140 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 140 R C 2.190 178.488 176.300 -0.004 0.000 1.137 140 R CA 1.946 58.038 56.100 -0.013 0.000 0.951 140 R CB -0.369 29.917 30.300 -0.024 0.000 0.851 140 R HN 0.381 nan 8.270 nan 0.000 0.434 141 V N 1.150 121.064 119.914 0.001 0.000 2.358 141 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 141 V C 2.523 178.649 176.094 0.053 0.000 1.047 141 V CA 1.849 64.168 62.300 0.033 0.000 1.035 141 V CB -0.688 31.157 31.823 0.037 0.000 0.658 141 V HN 0.574 nan 8.190 nan 0.000 0.452 142 A N 0.419 123.256 122.820 0.028 0.000 1.933 142 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 142 A C 2.258 179.853 177.584 0.019 0.000 1.175 142 A CA 1.853 53.903 52.037 0.020 0.000 0.628 142 A CB -0.885 18.114 19.000 -0.002 0.000 0.814 142 A HN 0.561 nan 8.150 nan 0.000 0.444 143 G N -1.283 107.526 108.800 0.014 0.000 2.985 143 G HA2 0.112 4.072 3.960 -0.000 0.000 0.209 143 G HA3 0.112 4.072 3.960 -0.000 0.000 0.209 143 G C 0.170 175.081 174.900 0.018 0.000 1.165 143 G CA 0.428 45.535 45.100 0.011 0.000 0.776 143 G HN 0.414 nan 8.290 nan 0.000 0.541 144 D N 0.779 121.199 120.400 0.034 0.000 2.264 144 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 144 D C 1.438 177.769 176.300 0.052 0.000 1.113 144 D CA -0.479 53.548 54.000 0.045 0.000 0.871 144 D CB 1.541 42.382 40.800 0.067 0.000 1.167 144 D HN 0.111 nan 8.370 nan 0.000 0.447 145 K N 2.534 122.956 120.400 0.036 0.000 2.362 145 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 145 K C 1.478 178.094 176.600 0.027 0.000 1.046 145 K CA 1.141 57.444 56.287 0.026 0.000 0.952 145 K CB -0.291 32.217 32.500 0.014 0.000 0.753 145 K HN 0.420 nan 8.250 nan 0.000 0.466 146 Q N 0.596 120.432 119.800 0.059 0.000 2.291 146 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 146 Q C 1.216 177.190 176.000 -0.043 0.000 0.970 146 Q CA 1.224 57.059 55.803 0.052 0.000 0.876 146 Q CB -0.042 28.809 28.738 0.188 0.000 0.935 146 Q HN 0.368 nan 8.270 nan 0.000 0.455 147 S N 0.393 116.117 115.700 0.040 0.000 2.561 147 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 147 S C 0.399 174.970 174.600 -0.048 0.000 0.977 147 S CA 0.130 58.324 58.200 -0.010 0.000 0.926 147 S CB 0.035 63.316 63.200 0.135 0.000 0.769 147 S HN 0.268 nan 8.310 nan 0.000 0.533 148 R N 0.696 121.175 120.500 -0.034 0.000 2.643 148 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 148 R C 1.295 177.580 176.300 -0.025 0.000 1.061 148 R CA 0.550 56.639 56.100 -0.018 0.000 1.107 148 R CB -0.003 30.293 30.300 -0.007 0.000 0.999 148 R HN 0.249 nan 8.270 nan 0.000 0.460 149 G N 1.815 110.623 108.800 0.013 0.000 2.179 149 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 149 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 149 G C 0.614 175.564 174.900 0.084 0.000 1.010 149 G CA 0.392 45.527 45.100 0.059 0.000 0.736 149 G HN 0.666 nan 8.290 nan 0.000 0.513 150 R N -0.065 120.432 120.500 -0.006 0.000 2.362 150 R HA 0.461 4.801 4.340 -0.000 0.000 0.227 150 R C 1.475 177.645 176.300 -0.217 0.000 0.905 150 R CA 0.550 56.607 56.100 -0.071 0.000 1.067 150 R CB 0.394 30.616 30.300 -0.130 0.000 1.078 150 R HN 1.457 nan 8.270 nan 0.000 0.516 151 G N 0.565 109.189 108.800 -0.293 0.000 2.757 151 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.638 151 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.638 151 G C -0.414 174.495 174.900 0.015 0.000 1.344 151 G CA -0.854 43.997 45.100 -0.414 0.000 0.855 151 G HN -0.003 nan 8.290 nan 0.000 0.537 152 V N 1.187 121.261 119.914 0.267 0.000 2.715 152 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 152 V C 1.107 177.257 176.094 0.093 0.000 1.054 152 V CA 0.728 63.148 62.300 0.200 0.000 1.077 152 V CB 1.056 33.041 31.823 0.271 0.000 0.972 152 V HN 0.684 nan 8.190 nan 0.000 0.484 153 M N 4.269 123.940 119.600 0.120 0.000 2.602 153 M HA 0.607 5.087 4.480 -0.000 0.000 0.312 153 M C -1.166 175.198 176.300 0.107 0.000 1.181 153 M CA -0.773 54.579 55.300 0.087 0.000 0.910 153 M CB 2.401 35.062 32.600 0.102 0.000 1.723 153 M HN 0.295 nan 8.290 nan 0.000 0.459 154 V N 2.525 122.463 119.914 0.040 0.000 2.409 154 V HA 0.512 4.631 4.120 -0.000 0.000 0.291 154 V C -0.735 175.339 176.094 -0.034 0.000 1.020 154 V CA -0.734 61.555 62.300 -0.018 0.000 0.848 154 V CB 1.908 33.639 31.823 -0.154 0.000 0.990 154 V HN 0.622 nan 8.190 nan 0.000 0.430 155 V N 6.763 126.653 119.914 -0.040 0.000 2.448 155 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 155 V C -0.363 175.681 176.094 -0.084 0.000 1.025 155 V CA -0.454 61.817 62.300 -0.049 0.000 0.859 155 V CB 1.653 33.463 31.823 -0.021 0.000 0.988 155 V HN 0.778 nan 8.190 nan 0.000 0.431 156 I N 3.800 124.318 120.570 -0.087 0.000 2.800 156 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 156 I C 0.071 176.165 176.117 -0.039 0.000 1.538 156 I CA -0.353 60.909 61.300 -0.063 0.000 1.010 156 I CB 1.766 39.702 38.000 -0.106 0.000 1.381 156 I HN 0.844 nan 8.210 nan 0.000 0.462 157 N N 5.285 123.975 118.700 -0.016 0.000 2.705 157 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 157 N C -0.342 175.123 175.510 -0.075 0.000 1.008 157 N CA 1.178 54.216 53.050 -0.019 0.000 0.742 157 N CB -0.544 37.958 38.487 0.026 0.000 0.906 157 N HN 0.880 nan 8.380 nan 0.000 0.541 158 D N -2.258 118.094 120.400 -0.081 0.000 3.059 158 D HA -0.208 4.432 4.640 -0.000 0.000 0.213 158 D C -0.323 175.869 176.300 -0.180 0.000 1.144 158 D CA 1.239 55.177 54.000 -0.105 0.000 0.975 158 D CB -0.496 40.251 40.800 -0.088 0.000 1.125 158 D HN 0.575 nan 8.370 nan 0.000 0.412 159 R N 0.142 120.493 120.500 -0.248 0.000 2.664 159 R HA 0.706 5.046 4.340 -0.000 0.000 0.286 159 R C 0.406 176.576 176.300 -0.215 0.000 0.967 159 R CA -0.733 55.108 56.100 -0.431 0.000 0.933 159 R CB 1.251 30.951 30.300 -1.001 0.000 1.146 159 R HN 0.069 nan 8.270 nan 0.000 0.468 160 I N 1.047 121.545 120.570 -0.121 0.000 2.382 160 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 160 I C 0.527 176.765 176.117 0.202 0.000 1.007 160 I CA -0.612 60.715 61.300 0.045 0.000 1.142 160 I CB 1.981 40.024 38.000 0.072 0.000 1.289 160 I HN 0.567 nan 8.210 nan 0.000 0.453 161 G N 3.162 112.087 108.800 0.208 0.000 2.420 161 G HA2 0.431 4.391 3.960 -0.000 0.000 0.331 161 G HA3 0.431 4.391 3.960 -0.000 0.000 0.331 161 G C -0.726 174.245 174.900 0.118 0.000 1.168 161 G CA -0.439 44.815 45.100 0.256 0.000 0.936 161 G HN 0.474 nan 8.290 nan 0.000 0.479 162 S N 0.205 115.955 115.700 0.084 0.000 2.548 162 S HA 0.400 4.870 4.470 -0.000 0.000 0.277 162 S C 1.722 176.221 174.600 -0.168 0.000 1.315 162 S CA 0.221 58.375 58.200 -0.077 0.000 1.050 162 S CB 0.985 64.090 63.200 -0.158 0.000 0.918 162 S HN 1.134 nan 8.310 nan 0.000 0.497 163 A N 4.690 127.335 122.820 -0.292 0.000 2.024 163 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 163 A C 2.066 179.520 177.584 -0.217 0.000 1.164 163 A CA 1.816 53.703 52.037 -0.251 0.000 0.643 163 A CB -0.542 18.295 19.000 -0.271 0.000 0.806 163 A HN 0.865 nan 8.150 nan 0.000 0.451 164 R N -1.750 118.444 120.500 -0.510 0.000 2.119 164 R HA -0.049 4.291 4.340 -0.000 0.000 0.222 164 R C 1.220 177.202 176.300 -0.530 0.000 1.088 164 R CA 1.691 57.464 56.100 -0.545 0.000 0.984 164 R CB -0.478 29.465 30.300 -0.594 0.000 0.884 164 R HN 0.535 nan 8.270 nan 0.000 0.447 165 Y N -1.146 119.020 120.300 -0.223 0.000 2.558 165 Y HA 0.327 4.877 4.550 -0.000 0.000 0.273 165 Y C 0.553 176.349 175.900 -0.173 0.000 1.100 165 Y CA -1.404 56.557 58.100 -0.230 0.000 1.276 165 Y CB -0.326 38.050 38.460 -0.141 0.000 1.196 165 Y HN -0.075 nan 8.280 nan 0.000 0.527 166 I N 0.678 121.309 120.570 0.101 0.000 2.752 166 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 166 I C 0.484 176.729 176.117 0.214 0.000 1.188 166 I CA 0.756 62.149 61.300 0.156 0.000 1.427 166 I CB 0.567 38.677 38.000 0.184 0.000 1.365 166 I HN 0.120 nan 8.210 nan 0.000 0.585 167 T N 6.091 120.787 114.554 0.237 0.000 2.840 167 T HA 0.300 4.650 4.350 -0.000 0.000 0.317 167 T C -1.112 173.605 174.700 0.028 0.000 1.401 167 T CA -0.958 61.263 62.100 0.201 0.000 1.028 167 T CB 0.844 69.773 68.868 0.102 0.000 1.317 167 T HN 0.629 nan 8.240 nan 0.000 0.495 168 K N 2.222 122.508 120.400 -0.191 0.000 2.273 168 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 168 K C 1.253 177.680 176.600 -0.289 0.000 1.089 168 K CA 0.051 55.963 56.287 -0.626 0.000 0.909 168 K CB 0.325 32.466 32.500 -0.599 0.000 1.123 168 K HN 0.732 nan 8.250 nan 0.000 0.473 169 T N 0.455 114.862 114.554 -0.246 0.000 3.044 169 T HA 0.058 4.407 4.350 -0.000 0.000 0.250 169 T C 0.449 175.085 174.700 -0.106 0.000 1.081 169 T CA -0.133 61.890 62.100 -0.127 0.000 1.040 169 T CB 0.046 68.865 68.868 -0.082 0.000 0.962 169 T HN 0.422 nan 8.240 nan 0.000 0.506 170 N N -0.013 118.605 118.700 -0.136 0.000 2.249 170 N HA 0.537 5.277 4.740 -0.000 0.000 0.296 170 N C 1.010 176.466 175.510 -0.090 0.000 1.051 170 N CA 0.125 53.123 53.050 -0.088 0.000 0.815 170 N CB 2.171 40.621 38.487 -0.062 0.000 1.487 170 N HN 0.094 nan 8.380 nan 0.000 0.475 171 A N 2.180 124.966 122.820 -0.057 0.000 1.978 171 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 171 A C 0.993 178.563 177.584 -0.023 0.000 1.170 171 A CA 2.229 54.241 52.037 -0.041 0.000 0.636 171 A CB -0.221 18.762 19.000 -0.028 0.000 0.810 171 A HN 0.766 nan 8.150 nan 0.000 0.448 172 S N -2.003 113.688 115.700 -0.016 0.000 3.022 172 S HA 0.239 4.709 4.470 -0.000 0.000 0.247 172 S C 0.054 174.663 174.600 0.015 0.000 0.845 172 S CA 0.104 58.311 58.200 0.011 0.000 1.104 172 S CB -0.814 62.402 63.200 0.027 0.000 1.228 172 S HN 0.672 nan 8.310 nan 0.000 0.532 173 T N -0.585 113.970 114.554 0.003 0.000 2.944 173 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 173 T C 1.180 175.900 174.700 0.033 0.000 1.010 173 T CA -1.003 61.106 62.100 0.015 0.000 1.025 173 T CB 0.951 69.823 68.868 0.008 0.000 1.079 173 T HN 0.100 nan 8.240 nan 0.000 0.516 174 L N 0.556 121.805 121.223 0.043 0.000 2.141 174 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 174 L C 1.933 178.860 176.870 0.095 0.000 1.094 174 L CA 1.239 56.118 54.840 0.066 0.000 0.763 174 L CB -0.384 41.703 42.059 0.046 0.000 0.908 174 L HN 0.816 nan 8.230 nan 0.000 0.437 175 D N -1.857 118.587 120.400 0.074 0.000 2.370 175 D HA -0.090 4.550 4.640 -0.000 0.000 0.230 175 D C 1.626 177.983 176.300 0.095 0.000 1.143 175 D CA 0.305 54.362 54.000 0.096 0.000 0.834 175 D CB 0.064 40.907 40.800 0.071 0.000 0.944 175 D HN 0.029 nan 8.370 nan 0.000 0.504 176 T N -0.260 114.322 114.554 0.046 0.000 2.737 176 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 176 T C 0.319 174.920 174.700 -0.165 0.000 1.040 176 T CA 0.717 62.758 62.100 -0.099 0.000 1.142 176 T CB -0.458 68.273 68.868 -0.229 0.000 0.861 176 T HN 0.095 nan 8.240 nan 0.000 0.456 177 F N 2.566 122.571 119.950 0.092 0.000 2.471 177 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 177 F C 0.933 176.845 175.800 0.187 0.000 1.095 177 F CA -0.332 57.741 58.000 0.120 0.000 1.174 177 F CB 0.522 39.599 39.000 0.128 0.000 1.105 177 F HN -0.018 nan 8.300 nan 0.000 0.535 178 R N 1.746 122.374 120.500 0.213 0.000 2.764 178 R HA 0.818 5.158 4.340 -0.000 0.000 0.270 178 R C -1.405 174.857 176.300 -0.064 0.000 1.014 178 R CA -1.341 54.786 56.100 0.045 0.000 0.904 178 R CB 1.977 32.281 30.300 0.006 0.000 1.236 178 R HN 0.505 nan 8.270 nan 0.000 0.466 179 A N 1.556 124.230 122.820 -0.243 0.000 2.763 179 A HA 0.288 4.607 4.320 -0.000 0.000 0.325 179 A C -0.302 177.139 177.584 -0.237 0.000 1.209 179 A CA -0.687 51.232 52.037 -0.196 0.000 0.764 179 A CB 0.120 19.015 19.000 -0.174 0.000 1.120 179 A HN 0.843 nan 8.150 nan 0.000 0.463 180 N N 0.918 119.518 118.700 -0.168 0.000 2.060 180 N HA -0.205 4.535 4.740 -0.000 0.000 0.195 180 N C 1.339 176.756 175.510 -0.155 0.000 1.028 180 N CA 2.182 55.146 53.050 -0.143 0.000 0.861 180 N CB 0.158 38.585 38.487 -0.099 0.000 1.029 180 N HN 0.682 nan 8.380 nan 0.000 0.428 181 E N -0.137 119.957 120.200 -0.177 0.000 2.340 181 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 181 E C 0.847 177.301 176.600 -0.243 0.000 0.996 181 E CA 0.574 56.865 56.400 -0.182 0.000 0.869 181 E CB 0.180 29.776 29.700 -0.173 0.000 0.835 181 E HN 0.492 nan 8.360 nan 0.000 0.493 182 E N -0.007 119.992 120.200 -0.334 0.000 2.476 182 E HA 0.246 4.596 4.350 -0.000 0.000 0.199 182 E C 0.817 177.273 176.600 -0.240 0.000 1.021 182 E CA 0.427 56.578 56.400 -0.416 0.000 0.907 182 E CB 0.667 29.802 29.700 -0.941 0.000 0.974 182 E HN 0.204 nan 8.360 nan 0.000 0.489 183 G N 0.421 109.072 108.800 -0.248 0.000 2.749 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G C -0.774 173.977 174.900 -0.248 0.000 1.364 183 G CA -0.348 44.600 45.100 -0.254 0.000 0.888 183 G HN 0.147 nan 8.290 nan 0.000 0.566 184 Y N -0.764 119.575 120.300 0.065 0.000 2.453 184 Y HA 0.583 5.133 4.550 0.000 0.000 0.326 184 Y C 1.763 177.735 175.900 0.120 0.000 1.186 184 Y CA -0.765 57.390 58.100 0.092 0.000 1.200 184 Y CB 1.234 39.737 38.460 0.072 0.000 1.247 184 Y HN 0.386 nan 8.280 nan 0.000 0.482 185 L N 1.117 122.538 121.223 0.329 0.000 2.141 185 L HA 0.104 4.444 4.340 -0.000 0.000 0.209 185 L C 1.021 178.099 176.870 0.348 0.000 1.094 185 L CA 1.241 56.262 54.840 0.303 0.000 0.763 185 L CB -0.361 41.876 42.059 0.296 0.000 0.908 185 L HN 0.862 nan 8.230 nan 0.000 0.437 186 G N -1.226 107.728 108.800 0.258 0.000 2.495 186 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 186 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 186 G C -1.773 173.119 174.900 -0.013 0.000 1.397 186 G CA 0.052 45.213 45.100 0.103 0.000 0.790 186 G HN -0.124 nan 8.290 nan 0.000 0.486 187 V N -2.410 117.475 119.914 -0.049 0.000 3.040 187 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 187 V C -0.836 175.242 176.094 -0.025 0.000 1.115 187 V CA -1.269 60.981 62.300 -0.083 0.000 0.998 187 V CB 1.855 33.624 31.823 -0.089 0.000 1.042 187 V HN 0.766 nan 8.190 nan 0.000 0.433 188 I N 4.405 124.949 120.570 -0.044 0.000 2.405 188 I HA 0.542 4.712 4.170 -0.000 0.000 0.280 188 I C -0.809 175.325 176.117 0.028 0.000 1.027 188 I CA -0.173 61.124 61.300 -0.005 0.000 1.161 188 I CB 1.298 39.266 38.000 -0.053 0.000 1.300 188 I HN 0.387 nan 8.210 nan 0.000 0.463 189 I N 4.885 125.529 120.570 0.124 0.000 2.436 189 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 189 I C 1.049 177.241 176.117 0.126 0.000 1.010 189 I CA -0.657 60.693 61.300 0.084 0.000 1.098 189 I CB 1.221 39.226 38.000 0.008 0.000 1.266 189 I HN 0.804 nan 8.210 nan 0.000 0.434 190 G N 6.306 115.139 108.800 0.056 0.000 2.305 190 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 190 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 190 G C 0.593 175.513 174.900 0.033 0.000 1.036 190 G CA 0.514 45.642 45.100 0.046 0.000 0.887 190 G HN 0.809 nan 8.290 nan 0.000 0.505 191 N N -2.092 116.617 118.700 0.015 0.000 2.782 191 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 191 N C 0.456 175.942 175.510 -0.040 0.000 1.101 191 N CA 1.951 54.994 53.050 -0.012 0.000 0.764 191 N CB -0.628 37.851 38.487 -0.013 0.000 1.122 191 N HN 1.002 nan 8.380 nan 0.000 0.561 192 R N 0.457 120.929 120.500 -0.047 0.000 2.740 192 R HA 0.640 4.980 4.340 -0.000 0.000 0.282 192 R C -0.491 175.661 176.300 -0.247 0.000 0.969 192 R CA -0.578 55.409 56.100 -0.189 0.000 0.918 192 R CB 1.191 31.326 30.300 -0.275 0.000 1.175 192 R HN 0.045 nan 8.270 nan 0.000 0.464 193 I N 3.828 124.186 120.570 -0.353 0.000 2.336 193 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 193 I C -1.063 174.759 176.117 -0.491 0.000 0.991 193 I CA -0.694 60.394 61.300 -0.353 0.000 1.227 193 I CB 1.223 39.003 38.000 -0.367 0.000 1.366 193 I HN 0.557 nan 8.210 nan 0.000 0.466 194 Y N 5.851 125.995 120.300 -0.261 0.000 2.388 194 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 194 Y C -0.556 175.235 175.900 -0.183 0.000 0.963 194 Y CA -0.675 57.333 58.100 -0.153 0.000 1.240 194 Y CB 0.587 39.001 38.460 -0.076 0.000 1.118 194 Y HN 0.345 nan 8.280 nan 0.000 0.484 195 Y N 3.013 123.389 120.300 0.126 0.000 2.304 195 Y HA 0.166 4.716 4.550 0.000 0.000 0.328 195 Y C 1.112 177.079 175.900 0.111 0.000 1.123 195 Y CA -0.544 57.617 58.100 0.102 0.000 1.218 195 Y CB 1.292 39.790 38.460 0.063 0.000 1.207 195 Y HN 0.623 nan 8.280 nan 0.000 0.495 196 Q N 0.237 120.216 119.800 0.297 0.000 2.313 196 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 196 Q C -0.421 175.677 176.000 0.162 0.000 0.820 196 Q CA -0.070 55.850 55.803 0.196 0.000 0.974 196 Q CB 1.062 29.895 28.738 0.159 0.000 1.156 196 Q HN 0.449 nan 8.270 nan 0.000 0.517 197 N N 0.762 119.572 118.700 0.183 0.000 2.455 197 N HA 0.476 5.216 4.740 -0.000 0.000 0.278 197 N C -1.417 174.168 175.510 0.124 0.000 1.291 197 N CA -0.587 52.547 53.050 0.141 0.000 0.780 197 N CB 2.294 40.868 38.487 0.145 0.000 1.520 197 N HN -0.005 nan 8.380 nan 0.000 0.486 198 R N 0.935 121.496 120.500 0.102 0.000 2.532 198 R HA 0.462 4.802 4.340 -0.000 0.000 0.297 198 R C -0.018 176.356 176.300 0.125 0.000 0.984 198 R CA -0.712 55.439 56.100 0.084 0.000 0.884 198 R CB 1.863 32.196 30.300 0.055 0.000 1.182 198 R HN 0.613 nan 8.270 nan 0.000 0.442 199 I N -0.791 119.865 120.570 0.142 0.000 2.692 199 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 199 I C 0.035 176.252 176.117 0.165 0.000 1.159 199 I CA 0.127 61.539 61.300 0.187 0.000 1.423 199 I CB 0.713 38.765 38.000 0.087 0.000 1.380 199 I HN 0.453 nan 8.210 nan 0.000 0.580 200 D N 5.582 126.085 120.400 0.173 0.000 3.134 200 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 200 D C -0.493 175.870 176.300 0.105 0.000 1.273 200 D CA 0.083 54.154 54.000 0.117 0.000 0.904 200 D CB 0.138 41.000 40.800 0.102 0.000 1.089 200 D HN 0.416 nan 8.370 nan 0.000 0.478 201 K N -0.127 120.338 120.400 0.108 0.000 2.480 201 K HA 0.439 4.759 4.320 -0.000 0.000 0.258 201 K C -0.170 176.423 176.600 -0.011 0.000 0.990 201 K CA -0.858 55.466 56.287 0.061 0.000 0.857 201 K CB 1.689 34.259 32.500 0.116 0.000 1.384 201 K HN 0.038 nan 8.250 nan 0.000 0.446 202 L N 1.947 123.041 121.223 -0.215 0.000 2.395 202 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 202 L C 0.068 176.823 176.870 -0.191 0.000 1.133 202 L CA -0.039 54.558 54.840 -0.404 0.000 0.812 202 L CB 0.358 41.914 42.059 -0.839 0.000 1.125 202 L HN 0.802 nan 8.230 nan 0.000 0.452 203 H N -1.374 117.598 119.070 -0.165 0.000 2.917 203 H HA 0.314 4.870 4.556 -0.000 0.000 0.299 203 H C 0.237 175.457 175.328 -0.181 0.000 1.418 203 H CA -0.470 55.426 56.048 -0.254 0.000 1.138 203 H CB 0.271 29.641 29.762 -0.653 0.000 1.830 203 H HN 0.658 nan 8.280 nan 0.000 0.514 204 T N -2.066 112.498 114.554 0.017 0.000 12.930 204 T HA -0.420 3.930 4.350 -0.000 0.000 0.400 204 T C 1.836 176.525 174.700 -0.018 0.000 1.463 204 T CA 4.044 66.165 62.100 0.035 0.000 2.252 204 T CB -2.516 66.437 68.868 0.143 0.000 2.673 204 T HN 1.598 nan 8.240 nan 0.000 0.523 205 T N -0.013 114.524 114.554 -0.027 0.000 3.051 205 T HA 0.042 4.392 4.350 -0.000 0.000 0.269 205 T C 1.561 176.208 174.700 -0.088 0.000 1.127 205 T CA 1.195 63.264 62.100 -0.052 0.000 1.107 205 T CB -0.332 68.512 68.868 -0.041 0.000 0.898 205 T HN 0.712 nan 8.240 nan 0.000 0.517 206 R N 0.860 121.277 120.500 -0.138 0.000 2.586 206 R HA 0.365 4.705 4.340 -0.000 0.000 0.336 206 R C 0.328 176.572 176.300 -0.093 0.000 1.060 206 R CA -0.100 55.913 56.100 -0.145 0.000 1.079 206 R CB 0.616 30.782 30.300 -0.222 0.000 1.317 206 R HN 0.359 nan 8.270 nan 0.000 0.568 207 S N 0.421 116.101 115.700 -0.032 0.000 2.617 207 S HA 0.188 4.658 4.470 -0.000 0.000 0.283 207 S C 1.317 175.825 174.600 -0.153 0.000 1.189 207 S CA -0.690 57.552 58.200 0.070 0.000 1.036 207 S CB 1.687 64.953 63.200 0.109 0.000 1.014 207 S HN 0.111 nan 8.310 nan 0.000 0.522 208 V N 1.822 121.470 119.914 -0.444 0.000 3.608 208 V HA 0.450 4.570 4.120 -0.000 0.000 0.269 208 V C -0.071 175.628 176.094 -0.657 0.000 1.245 208 V CA 0.081 62.048 62.300 -0.555 0.000 1.138 208 V CB -1.165 30.282 31.823 -0.627 0.000 0.841 208 V HN 0.618 nan 8.190 nan 0.000 0.451 209 F N 1.873 121.648 119.950 -0.292 0.000 2.438 209 F HA 0.587 5.114 4.527 -0.000 0.000 0.356 209 F C 0.447 176.127 175.800 -0.200 0.000 1.099 209 F CA -0.835 56.987 58.000 -0.297 0.000 1.185 209 F CB 0.482 39.212 39.000 -0.450 0.000 1.115 209 F HN 0.067 nan 8.300 nan 0.000 0.526 210 D N 2.706 123.113 120.400 0.011 0.000 2.629 210 D HA 0.295 4.934 4.640 -0.000 0.000 0.250 210 D C 0.401 176.716 176.300 0.024 0.000 1.126 210 D CA -0.270 53.732 54.000 0.002 0.000 0.852 210 D CB 2.417 43.210 40.800 -0.012 0.000 1.335 210 D HN 0.443 nan 8.370 nan 0.000 0.518 211 V N 1.957 121.893 119.914 0.036 0.000 3.590 211 V HA 0.325 4.445 4.120 -0.000 0.000 0.265 211 V C 0.861 176.998 176.094 0.072 0.000 1.239 211 V CA 0.003 62.349 62.300 0.076 0.000 1.117 211 V CB -0.382 31.528 31.823 0.145 0.000 0.818 211 V HN 0.235 nan 8.190 nan 0.000 0.451 212 R N 2.036 122.566 120.500 0.052 0.000 2.446 212 R HA 0.487 4.827 4.340 -0.000 0.000 0.314 212 R C 1.328 177.652 176.300 0.040 0.000 1.003 212 R CA 1.196 57.323 56.100 0.045 0.000 1.018 212 R CB 0.115 30.434 30.300 0.031 0.000 0.945 212 R HN 0.696 nan 8.270 nan 0.000 0.419 213 G N 1.765 110.591 108.800 0.043 0.000 2.259 213 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 213 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 213 G C -0.017 174.910 174.900 0.044 0.000 1.001 213 G CA -0.596 44.527 45.100 0.038 0.000 0.627 213 G HN 0.393 nan 8.290 nan 0.000 0.501 214 L N 1.540 122.797 121.223 0.056 0.000 2.375 214 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 214 L C 1.783 178.690 176.870 0.062 0.000 1.107 214 L CA 0.832 55.709 54.840 0.062 0.000 0.806 214 L CB 1.435 43.542 42.059 0.080 0.000 1.146 214 L HN 0.426 nan 8.230 nan 0.000 0.447 215 T N -3.470 111.117 114.554 0.055 0.000 3.016 215 T HA 0.174 4.524 4.350 -0.000 0.000 0.271 215 T C 0.312 175.040 174.700 0.047 0.000 0.968 215 T CA 0.100 62.228 62.100 0.047 0.000 0.891 215 T CB 0.349 69.239 68.868 0.036 0.000 1.149 215 T HN 0.608 nan 8.240 nan 0.000 0.524 216 S N 0.360 116.093 115.700 0.055 0.000 2.565 216 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 216 S C -1.456 173.186 174.600 0.069 0.000 1.153 216 S CA -1.096 57.136 58.200 0.054 0.000 0.835 216 S CB 1.467 64.693 63.200 0.044 0.000 1.122 216 S HN 0.279 nan 8.310 nan 0.000 0.462 217 L N 0.783 122.049 121.223 0.072 0.000 2.319 217 L HA 0.667 5.007 4.340 -0.000 0.000 0.267 217 L C -2.416 174.495 176.870 0.070 0.000 1.011 217 L CA -2.418 52.473 54.840 0.085 0.000 0.818 217 L CB 1.291 43.421 42.059 0.118 0.000 1.316 217 L HN 0.490 nan 8.230 nan 0.000 0.432 218 P HA 0.069 nan 4.420 nan 0.000 0.269 218 P C -1.060 176.279 177.300 0.064 0.000 1.215 218 P CA -0.371 62.766 63.100 0.063 0.000 0.780 218 P CB 0.466 32.204 31.700 0.063 0.000 0.898 219 K N 1.799 122.236 120.400 0.061 0.000 2.285 219 K HA 0.376 4.696 4.320 -0.000 0.000 0.286 219 K C -1.331 175.307 176.600 0.063 0.000 1.072 219 K CA -0.390 55.933 56.287 0.061 0.000 0.913 219 K CB 0.302 32.838 32.500 0.061 0.000 1.067 219 K HN 0.170 nan 8.250 nan 0.000 0.479 220 V N 4.330 124.282 119.914 0.063 0.000 2.577 220 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 220 V C -0.757 175.371 176.094 0.057 0.000 1.042 220 V CA -0.975 61.365 62.300 0.066 0.000 0.872 220 V CB 1.990 33.861 31.823 0.080 0.000 0.998 220 V HN 0.802 nan 8.190 nan 0.000 0.423 221 D N 3.163 123.593 120.400 0.050 0.000 2.340 221 D HA 0.659 5.299 4.640 -0.000 0.000 0.243 221 D C -0.591 175.733 176.300 0.042 0.000 0.988 221 D CA -0.274 53.747 54.000 0.034 0.000 0.959 221 D CB 2.527 43.333 40.800 0.011 0.000 1.226 221 D HN 0.324 nan 8.370 nan 0.000 0.509 222 I N 1.290 121.882 120.570 0.037 0.000 2.406 222 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 222 I C -0.566 175.580 176.117 0.048 0.000 0.999 222 I CA -0.644 60.689 61.300 0.056 0.000 1.124 222 I CB 1.467 39.509 38.000 0.070 0.000 1.289 222 I HN 0.012 nan 8.210 nan 0.000 0.441 223 L N 5.625 126.887 121.223 0.065 0.000 2.346 223 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 223 L C -0.987 176.007 176.870 0.206 0.000 1.007 223 L CA -0.904 53.975 54.840 0.065 0.000 0.818 223 L CB 2.201 44.175 42.059 -0.141 0.000 1.284 223 L HN 0.425 nan 8.230 nan 0.000 0.424 224 Y N 0.486 120.847 120.300 0.101 0.000 2.335 224 Y HA 0.589 5.139 4.550 -0.000 0.000 0.323 224 Y C 0.554 176.632 175.900 0.297 0.000 1.224 224 Y CA -0.287 57.898 58.100 0.141 0.000 1.241 224 Y CB 1.945 40.492 38.460 0.145 0.000 1.235 224 Y HN 0.516 nan 8.280 nan 0.000 0.492 225 G N 4.027 112.793 108.800 -0.058 0.000 2.416 225 G HA2 0.535 4.495 3.960 -0.000 0.000 0.324 225 G HA3 0.535 4.495 3.960 -0.000 0.000 0.324 225 G C -2.084 172.916 174.900 0.166 0.000 1.194 225 G CA -0.408 44.753 45.100 0.101 0.000 0.922 225 G HN 0.664 nan 8.290 nan 0.000 0.467 226 Y N -1.433 118.917 120.300 0.084 0.000 2.750 226 Y HA 0.536 5.086 4.550 -0.000 0.000 0.335 226 Y C -0.241 175.707 175.900 0.079 0.000 1.252 226 Y CA -1.630 56.520 58.100 0.084 0.000 1.064 226 Y CB 0.535 39.094 38.460 0.165 0.000 1.321 226 Y HN 0.481 nan 8.280 nan 0.000 0.451 227 Q N 1.589 121.497 119.800 0.180 0.000 2.330 227 Q HA 0.109 4.449 4.340 -0.000 0.000 0.279 227 Q C -0.627 175.395 176.000 0.036 0.000 1.024 227 Q CA 1.237 57.087 55.803 0.079 0.000 0.900 227 Q CB 0.085 28.889 28.738 0.110 0.000 1.221 227 Q HN 0.751 nan 8.270 nan 0.000 0.396 228 D N 1.051 121.428 120.400 -0.037 0.000 3.012 228 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 228 D C -0.693 175.495 176.300 -0.187 0.000 1.167 228 D CA 1.193 55.169 54.000 -0.040 0.000 0.854 228 D CB -0.953 39.886 40.800 0.066 0.000 1.107 228 D HN 0.720 nan 8.370 nan 0.000 0.421 229 D N 0.556 120.666 120.400 -0.484 0.000 2.458 229 D HA 0.168 4.807 4.640 -0.000 0.000 0.243 229 D C -2.036 174.097 176.300 -0.278 0.000 1.146 229 D CA -0.919 52.629 54.000 -0.752 0.000 0.877 229 D CB 0.524 40.818 40.800 -0.842 0.000 1.176 229 D HN 0.110 nan 8.370 nan 0.000 0.461 230 P HA 0.076 nan 4.420 nan 0.000 0.274 230 P C 0.200 177.405 177.300 -0.159 0.000 1.231 230 P CA -0.309 62.669 63.100 -0.204 0.000 0.790 230 P CB 1.506 32.916 31.700 -0.483 0.000 0.951 231 E N 1.800 121.977 120.200 -0.039 0.000 2.250 231 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 231 E C 1.552 178.233 176.600 0.136 0.000 0.986 231 E CA 0.441 56.890 56.400 0.082 0.000 0.849 231 E CB -0.333 29.390 29.700 0.037 0.000 0.797 231 E HN 0.533 nan 8.360 nan 0.000 0.482 232 Y N -0.049 120.328 120.300 0.127 0.000 2.384 232 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 232 Y C 1.696 177.658 175.900 0.104 0.000 1.152 232 Y CA 0.644 58.807 58.100 0.105 0.000 1.258 232 Y CB -0.665 37.838 38.460 0.072 0.000 0.979 232 Y HN -0.030 nan 8.280 nan 0.000 0.549 233 L N -1.051 119.998 121.223 -0.290 0.000 2.201 233 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 233 L C 1.932 178.734 176.870 -0.113 0.000 1.105 233 L CA 1.154 55.885 54.840 -0.182 0.000 0.775 233 L CB -0.588 41.260 42.059 -0.351 0.000 0.913 233 L HN 0.229 nan 8.230 nan 0.000 0.440 234 Y N -0.056 120.225 120.300 -0.032 0.000 2.184 234 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 234 Y C 2.506 178.430 175.900 0.041 0.000 1.129 234 Y CA 1.111 59.210 58.100 -0.001 0.000 1.144 234 Y CB -0.311 38.130 38.460 -0.032 0.000 0.995 234 Y HN 0.175 nan 8.280 nan 0.000 0.513 235 D N 0.001 120.539 120.400 0.229 0.000 2.104 235 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 235 D C 2.287 178.691 176.300 0.172 0.000 0.994 235 D CA 1.575 55.681 54.000 0.176 0.000 0.830 235 D CB -0.536 40.367 40.800 0.172 0.000 0.959 235 D HN 0.351 nan 8.370 nan 0.000 0.452 236 A N 1.345 124.277 122.820 0.186 0.000 1.883 236 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 236 A C 2.378 180.091 177.584 0.216 0.000 1.186 236 A CA 2.698 54.859 52.037 0.206 0.000 0.624 236 A CB -0.815 18.280 19.000 0.159 0.000 0.822 236 A HN 0.267 nan 8.150 nan 0.000 0.444 237 A N -0.148 122.738 122.820 0.111 0.000 1.877 237 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 237 A C 2.148 179.815 177.584 0.139 0.000 1.186 237 A CA 1.541 53.631 52.037 0.089 0.000 0.620 237 A CB -0.659 18.353 19.000 0.020 0.000 0.822 237 A HN 0.511 nan 8.150 nan 0.000 0.443 238 I N -0.622 120.026 120.570 0.130 0.000 2.099 238 I HA -0.337 3.833 4.170 -0.000 0.000 0.239 238 I C 2.759 178.937 176.117 0.102 0.000 1.066 238 I CA 1.958 63.324 61.300 0.109 0.000 1.324 238 I CB -0.461 37.599 38.000 0.101 0.000 1.037 238 I HN 0.493 nan 8.210 nan 0.000 0.401 239 Q N 0.206 120.074 119.800 0.114 0.000 2.443 239 Q HA -0.231 4.109 4.340 -0.000 0.000 0.213 239 Q C 0.841 176.817 176.000 -0.039 0.000 0.982 239 Q CA 1.421 57.254 55.803 0.050 0.000 0.894 239 Q CB -0.021 28.757 28.738 0.067 0.000 0.947 239 Q HN 0.614 nan 8.270 nan 0.000 0.480 240 H N -1.827 117.266 119.070 0.038 0.000 2.487 240 H HA 0.274 4.830 4.556 -0.000 0.000 0.290 240 H C 0.502 175.849 175.328 0.032 0.000 1.081 240 H CA 0.520 56.588 56.048 0.033 0.000 1.116 240 H CB 0.904 30.685 29.762 0.032 0.000 1.560 240 H HN 0.366 nan 8.280 nan 0.000 0.548 241 G N 1.151 110.006 108.800 0.092 0.000 2.221 241 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 241 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 241 G C 0.367 175.313 174.900 0.077 0.000 1.041 241 G CA 0.354 45.495 45.100 0.069 0.000 0.807 241 G HN 0.479 nan 8.290 nan 0.000 0.502 242 V N -2.897 117.070 119.914 0.087 0.000 2.686 242 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 242 V C 1.307 177.440 176.094 0.066 0.000 1.055 242 V CA -0.269 62.076 62.300 0.075 0.000 1.050 242 V CB 1.482 33.349 31.823 0.072 0.000 0.984 242 V HN 0.057 nan 8.190 nan 0.000 0.482 243 K N 3.187 123.624 120.400 0.063 0.000 2.262 243 K HA 0.338 4.657 4.320 -0.000 0.000 0.200 243 K C 0.727 177.364 176.600 0.061 0.000 1.049 243 K CA 1.080 57.402 56.287 0.059 0.000 0.979 243 K CB 0.103 32.638 32.500 0.059 0.000 0.773 243 K HN 1.004 nan 8.250 nan 0.000 0.474 244 G N 0.132 108.971 108.800 0.065 0.000 2.672 244 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 244 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 244 G C -1.391 173.550 174.900 0.068 0.000 1.375 244 G CA -0.637 44.503 45.100 0.065 0.000 0.890 244 G HN -0.003 nan 8.290 nan 0.000 0.476 245 I N 0.979 121.592 120.570 0.071 0.000 2.500 245 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 245 I C -0.579 175.595 176.117 0.095 0.000 1.063 245 I CA -0.893 60.455 61.300 0.080 0.000 1.062 245 I CB 2.330 40.388 38.000 0.097 0.000 1.223 245 I HN 0.109 nan 8.210 nan 0.000 0.435 246 V N 6.674 126.646 119.914 0.097 0.000 2.406 246 V HA 0.156 4.276 4.120 -0.000 0.000 0.272 246 V C -0.716 175.468 176.094 0.150 0.000 1.043 246 V CA -0.455 61.910 62.300 0.108 0.000 0.915 246 V CB 1.190 33.075 31.823 0.102 0.000 0.988 246 V HN 0.464 nan 8.190 nan 0.000 0.466 247 Y N 5.141 125.457 120.300 0.027 0.000 2.385 247 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 247 Y C 0.436 176.339 175.900 0.004 0.000 0.965 247 Y CA -1.444 56.673 58.100 0.029 0.000 1.180 247 Y CB 1.041 39.536 38.460 0.058 0.000 1.139 247 Y HN 0.649 nan 8.280 nan 0.000 0.502 248 A N 6.136 128.698 122.820 -0.430 0.000 3.004 248 A HA 0.494 4.814 4.320 -0.000 0.000 0.286 248 A C 0.852 177.883 177.584 -0.921 0.000 1.632 248 A CA 0.159 51.903 52.037 -0.488 0.000 1.339 248 A CB -1.226 17.643 19.000 -0.218 0.000 1.136 248 A HN 1.003 nan 8.150 nan 0.000 0.577 249 G N 0.931 109.034 108.800 -1.162 0.000 2.634 249 G HA2 0.431 4.391 3.960 -0.000 0.000 0.255 249 G HA3 0.431 4.391 3.960 -0.000 0.000 0.255 249 G C 0.241 174.884 174.900 -0.429 0.000 1.205 249 G CA -0.695 43.790 45.100 -1.025 0.000 0.884 249 G HN 0.618 nan 8.290 nan 0.000 0.549 250 M N 1.080 120.560 119.600 -0.200 0.000 2.233 250 M HA 0.359 4.839 4.480 -0.000 0.000 0.350 250 M C 1.403 177.662 176.300 -0.069 0.000 1.176 250 M CA 1.020 56.257 55.300 -0.106 0.000 1.150 250 M CB 0.723 33.312 32.600 -0.018 0.000 1.530 250 M HN 1.043 nan 8.290 nan 0.000 0.459 251 G N 2.084 110.847 108.800 -0.062 0.000 2.627 251 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.312 251 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.312 251 G C 0.153 175.029 174.900 -0.040 0.000 1.299 251 G CA 0.127 45.203 45.100 -0.039 0.000 0.989 251 G HN 1.114 nan 8.290 nan 0.000 0.547 252 A N 0.782 123.593 122.820 -0.015 0.000 3.063 252 A HA 0.634 4.954 4.320 -0.000 0.000 0.263 252 A C 1.858 179.450 177.584 0.013 0.000 1.736 252 A CA 1.292 53.327 52.037 -0.005 0.000 1.408 252 A CB -1.276 17.727 19.000 0.006 0.000 1.108 252 A HN 2.790 nan 8.150 nan 0.000 0.621 253 G N 0.815 109.615 108.800 -0.000 0.000 2.305 253 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 253 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 253 G C 0.307 175.309 174.900 0.169 0.000 1.036 253 G CA 0.464 45.606 45.100 0.070 0.000 0.887 253 G HN 0.814 nan 8.290 nan 0.000 0.505 254 S N -1.211 114.564 115.700 0.125 0.000 2.565 254 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 254 S C 0.548 175.261 174.600 0.189 0.000 1.326 254 S CA -0.201 58.067 58.200 0.113 0.000 1.045 254 S CB 2.150 65.383 63.200 0.055 0.000 0.918 254 S HN 0.820 nan 8.310 nan 0.000 0.505 255 V N 2.204 122.157 119.914 0.065 0.000 2.680 255 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 255 V C 0.350 176.412 176.094 -0.053 0.000 1.052 255 V CA -1.045 61.234 62.300 -0.034 0.000 0.908 255 V CB 1.757 33.459 31.823 -0.201 0.000 1.001 255 V HN 0.974 nan 8.190 nan 0.000 0.431 256 S N 2.220 117.880 115.700 -0.068 0.000 2.645 256 S HA 0.332 4.802 4.470 -0.000 0.000 0.266 256 S C 1.376 175.915 174.600 -0.102 0.000 1.258 256 S CA -0.027 58.132 58.200 -0.069 0.000 0.990 256 S CB 1.445 64.605 63.200 -0.067 0.000 0.967 256 S HN 1.281 nan 8.310 nan 0.000 0.556 257 V N -0.454 119.410 119.914 -0.082 0.000 2.392 257 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 257 V C 2.443 178.468 176.094 -0.116 0.000 1.059 257 V CA 1.677 63.925 62.300 -0.088 0.000 1.051 257 V CB -1.332 30.455 31.823 -0.061 0.000 0.658 257 V HN 0.844 nan 8.190 nan 0.000 0.455 258 R N 1.273 121.707 120.500 -0.110 0.000 2.075 258 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 258 R C 2.625 178.795 176.300 -0.216 0.000 1.126 258 R CA 1.473 57.500 56.100 -0.121 0.000 0.963 258 R CB -0.968 29.284 30.300 -0.081 0.000 0.858 258 R HN 0.609 nan 8.270 nan 0.000 0.435 259 G N 1.173 109.829 108.800 -0.240 0.000 2.408 259 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 259 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 259 G C 1.461 176.024 174.900 -0.562 0.000 1.150 259 G CA 0.442 45.287 45.100 -0.425 0.000 0.776 259 G HN 0.143 nan 8.290 nan 0.000 0.542 260 I N 1.257 121.617 120.570 -0.351 0.000 2.286 260 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 260 I C 3.275 179.217 176.117 -0.291 0.000 1.115 260 I CA 0.892 62.017 61.300 -0.292 0.000 1.392 260 I CB -0.184 37.706 38.000 -0.184 0.000 1.065 260 I HN 0.259 nan 8.210 nan 0.000 0.418 261 A N 0.943 123.605 122.820 -0.263 0.000 1.877 261 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 261 A C 2.446 179.860 177.584 -0.284 0.000 1.186 261 A CA 1.942 53.852 52.037 -0.211 0.000 0.620 261 A CB -1.450 17.460 19.000 -0.150 0.000 0.822 261 A HN 0.448 nan 8.150 nan 0.000 0.443 262 G N -0.796 107.713 108.800 -0.485 0.000 2.422 262 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 262 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 262 G C 1.641 176.173 174.900 -0.612 0.000 1.146 262 G CA 1.216 45.921 45.100 -0.659 0.000 0.769 262 G HN 0.476 nan 8.290 nan 0.000 0.547 263 M N -0.461 118.739 119.600 -0.667 0.000 2.156 263 M HA 0.055 4.534 4.480 -0.000 0.000 0.264 263 M C 2.765 178.959 176.300 -0.176 0.000 1.067 263 M CA 0.998 56.095 55.300 -0.339 0.000 1.131 263 M CB -0.211 32.197 32.600 -0.319 0.000 1.368 263 M HN 0.097 nan 8.290 nan 0.000 0.416 264 R N 0.382 120.774 120.500 -0.180 0.000 2.091 264 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 264 R C 2.260 178.515 176.300 -0.076 0.000 1.136 264 R CA 1.570 57.605 56.100 -0.109 0.000 0.959 264 R CB -0.270 29.967 30.300 -0.105 0.000 0.856 264 R HN 0.270 nan 8.270 nan 0.000 0.437 265 K N 0.242 120.591 120.400 -0.085 0.000 2.032 265 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 265 K C 2.020 178.614 176.600 -0.009 0.000 1.048 265 K CA 1.544 57.807 56.287 -0.040 0.000 0.927 265 K CB -0.135 32.345 32.500 -0.032 0.000 0.712 265 K HN 0.186 nan 8.250 nan 0.000 0.441 266 A N 1.096 123.916 122.820 0.001 0.000 1.933 266 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 266 A C 2.091 179.687 177.584 0.020 0.000 1.175 266 A CA 1.299 53.361 52.037 0.040 0.000 0.628 266 A CB -0.560 18.493 19.000 0.088 0.000 0.814 266 A HN 0.320 nan 8.150 nan 0.000 0.444 267 L N -0.057 121.163 121.223 -0.006 0.000 2.027 267 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 267 L C 2.503 179.370 176.870 -0.004 0.000 1.074 267 L CA 1.655 56.490 54.840 -0.008 0.000 0.745 267 L CB -0.669 41.375 42.059 -0.025 0.000 0.898 267 L HN 0.665 nan 8.230 nan 0.000 0.433 268 E N -0.403 119.792 120.200 -0.009 0.000 2.516 268 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 268 E C 0.956 177.558 176.600 0.004 0.000 1.069 268 E CA 0.442 56.839 56.400 -0.004 0.000 0.876 268 E CB 0.017 29.712 29.700 -0.009 0.000 0.843 268 E HN 0.304 nan 8.360 nan 0.000 0.530 269 K N 0.015 120.421 120.400 0.011 0.000 2.387 269 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 269 K C 0.862 177.475 176.600 0.022 0.000 1.030 269 K CA 0.434 56.733 56.287 0.019 0.000 1.099 269 K CB 1.269 33.786 32.500 0.028 0.000 0.863 269 K HN 0.317 nan 8.250 nan 0.000 0.529 270 G N 1.327 110.138 108.800 0.019 0.000 2.143 270 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 270 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 270 G C 0.064 174.981 174.900 0.029 0.000 0.981 270 G CA 0.199 45.312 45.100 0.022 0.000 0.665 270 G HN 0.099 nan 8.290 nan 0.000 0.528 271 V N 0.986 120.919 119.914 0.033 0.000 2.465 271 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 271 V C 1.019 177.134 176.094 0.035 0.000 1.045 271 V CA -0.753 61.573 62.300 0.043 0.000 0.938 271 V CB 1.800 33.658 31.823 0.058 0.000 0.986 271 V HN 0.219 nan 8.190 nan 0.000 0.467 272 V N 6.105 126.041 119.914 0.036 0.000 2.508 272 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 272 V C 0.135 176.243 176.094 0.023 0.000 1.041 272 V CA -0.130 62.183 62.300 0.023 0.000 1.016 272 V CB 1.473 33.313 31.823 0.029 0.000 0.984 272 V HN 0.613 nan 8.190 nan 0.000 0.478 273 V N 6.830 126.747 119.914 0.005 0.000 2.384 273 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 273 V C -0.048 176.031 176.094 -0.025 0.000 1.020 273 V CA -0.511 61.798 62.300 0.015 0.000 0.850 273 V CB 1.469 33.300 31.823 0.013 0.000 0.987 273 V HN 0.857 nan 8.190 nan 0.000 0.436 274 M N 6.427 126.015 119.600 -0.020 0.000 2.044 274 M HA 0.499 4.978 4.480 -0.000 0.000 0.333 274 M C -0.297 176.008 176.300 0.008 0.000 1.004 274 M CA -0.390 54.849 55.300 -0.102 0.000 0.954 274 M CB 0.759 33.241 32.600 -0.198 0.000 1.468 274 M HN 0.499 nan 8.290 nan 0.000 0.414 275 R N 2.664 123.178 120.500 0.023 0.000 2.267 275 R HA 0.492 4.832 4.340 -0.000 0.000 0.319 275 R C -0.142 176.185 176.300 0.046 0.000 1.067 275 R CA -0.150 56.035 56.100 0.142 0.000 0.936 275 R CB 0.918 31.310 30.300 0.152 0.000 1.006 275 R HN 0.823 nan 8.270 nan 0.000 0.452 276 S N 1.102 116.808 115.700 0.010 0.000 2.855 276 S HA 0.519 4.989 4.470 -0.000 0.000 0.308 276 S C -0.651 173.876 174.600 -0.121 0.000 1.077 276 S CA -0.523 57.658 58.200 -0.033 0.000 0.896 276 S CB 1.918 65.115 63.200 -0.005 0.000 1.339 276 S HN 0.488 nan 8.310 nan 0.000 0.602 277 T N -0.313 114.169 114.554 -0.119 0.000 2.900 277 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 277 T C 0.627 175.220 174.700 -0.178 0.000 1.044 277 T CA -0.624 61.377 62.100 -0.165 0.000 0.995 277 T CB 1.302 70.113 68.868 -0.095 0.000 1.072 277 T HN 0.717 nan 8.240 nan 0.000 0.473 278 R N 1.586 121.934 120.500 -0.253 0.000 2.254 278 R HA 0.077 4.417 4.340 -0.000 0.000 0.195 278 R C 1.817 178.058 176.300 -0.099 0.000 0.957 278 R CA 1.300 57.260 56.100 -0.234 0.000 1.024 278 R CB -0.954 29.026 30.300 -0.533 0.000 0.952 278 R HN 0.695 nan 8.270 nan 0.000 0.484 279 T N -2.260 112.237 114.554 -0.094 0.000 2.653 279 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 279 T C 1.784 176.465 174.700 -0.033 0.000 1.035 279 T CA 1.776 63.845 62.100 -0.052 0.000 1.154 279 T CB -0.440 68.398 68.868 -0.050 0.000 0.862 279 T HN 0.551 nan 8.240 nan 0.000 0.441 280 G N 0.920 109.699 108.800 -0.036 0.000 2.380 280 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.197 280 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.197 280 G C -0.048 174.826 174.900 -0.043 0.000 1.001 280 G CA -0.003 45.079 45.100 -0.030 0.000 0.668 280 G HN 0.748 nan 8.290 nan 0.000 0.483 281 N N -0.212 118.459 118.700 -0.048 0.000 2.825 281 N HA 0.589 5.329 4.740 -0.000 0.000 0.253 281 N C 0.057 175.537 175.510 -0.050 0.000 1.426 281 N CA 0.591 53.605 53.050 -0.059 0.000 0.851 281 N CB 1.834 40.282 38.487 -0.065 0.000 1.470 281 N HN 1.563 nan 8.380 nan 0.000 0.517 282 G N 0.078 108.847 108.800 -0.053 0.000 2.592 282 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 282 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 282 G C -1.493 173.399 174.900 -0.013 0.000 1.291 282 G CA -0.888 44.191 45.100 -0.035 0.000 0.891 282 G HN 0.381 nan 8.290 nan 0.000 0.544 283 I N 0.386 120.957 120.570 0.002 0.000 2.359 283 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 283 I C 0.622 176.760 176.117 0.034 0.000 0.987 283 I CA -0.739 60.580 61.300 0.032 0.000 1.225 283 I CB 1.325 39.349 38.000 0.039 0.000 1.366 283 I HN 0.360 nan 8.210 nan 0.000 0.466 284 V N 8.906 128.851 119.914 0.052 0.000 2.318 284 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 284 V C -1.852 174.285 176.094 0.072 0.000 1.030 284 V CA -1.336 60.991 62.300 0.045 0.000 0.844 284 V CB 1.108 32.952 31.823 0.035 0.000 1.015 284 V HN 0.609 nan 8.190 nan 0.000 0.460 285 P HA 0.390 nan 4.420 nan 0.000 0.276 285 P C -2.795 174.547 177.300 0.071 0.000 1.252 285 P CA -1.950 61.194 63.100 0.073 0.000 0.802 285 P CB 0.467 32.194 31.700 0.044 0.000 1.035 286 P HA 0.240 nan 4.420 nan 0.000 0.271 286 P C -0.667 176.656 177.300 0.039 0.000 1.218 286 P CA 0.609 63.750 63.100 0.069 0.000 0.780 286 P CB 0.259 32.008 31.700 0.081 0.000 0.901 287 D N 0.778 121.195 120.400 0.027 0.000 2.613 287 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 287 D C 0.675 176.979 176.300 0.007 0.000 1.365 287 D CA -0.321 53.688 54.000 0.015 0.000 0.976 287 D CB 1.077 41.885 40.800 0.013 0.000 1.415 287 D HN 0.471 nan 8.370 nan 0.000 0.589 288 E N 2.300 122.503 120.200 0.005 0.000 2.274 288 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 288 E C 0.541 177.136 176.600 -0.008 0.000 0.996 288 E CA 0.625 57.024 56.400 -0.001 0.000 0.840 288 E CB 0.212 29.912 29.700 0.000 0.000 0.772 288 E HN 0.296 nan 8.360 nan 0.000 0.491 289 E N 0.705 120.899 120.200 -0.009 0.000 2.338 289 E HA 0.012 4.361 4.350 -0.000 0.000 0.197 289 E C 0.676 177.263 176.600 -0.023 0.000 1.007 289 E CA 0.569 56.960 56.400 -0.015 0.000 0.849 289 E CB 0.100 29.792 29.700 -0.013 0.000 0.774 289 E HN 0.402 nan 8.360 nan 0.000 0.506 290 L N 1.676 122.886 121.223 -0.022 0.000 2.322 290 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 290 L C -2.113 174.734 176.870 -0.039 0.000 1.012 290 L CA -2.183 52.637 54.840 -0.033 0.000 0.815 290 L CB 1.500 43.544 42.059 -0.025 0.000 1.295 290 L HN -0.154 nan 8.230 nan 0.000 0.438 291 P HA 0.327 nan 4.420 nan 0.000 0.276 291 P C -0.066 177.203 177.300 -0.052 0.000 1.252 291 P CA 0.155 63.219 63.100 -0.061 0.000 0.802 291 P CB 1.107 32.754 31.700 -0.089 0.000 1.035 292 G N -0.109 108.664 108.800 -0.045 0.000 2.829 292 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.628 292 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.628 292 G C -0.767 174.105 174.900 -0.047 0.000 1.412 292 G CA -0.594 44.481 45.100 -0.042 0.000 0.864 292 G HN 0.552 nan 8.290 nan 0.000 0.544 293 L N -0.651 120.525 121.223 -0.078 0.000 2.448 293 L HA 0.753 5.093 4.340 -0.000 0.000 0.258 293 L C 1.145 177.940 176.870 -0.125 0.000 1.104 293 L CA -0.908 53.864 54.840 -0.115 0.000 0.800 293 L CB 1.289 43.229 42.059 -0.197 0.000 1.241 293 L HN 0.988 nan 8.230 nan 0.000 0.472 294 V N -2.388 117.447 119.914 -0.131 0.000 2.715 294 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 294 V C 0.574 176.576 176.094 -0.154 0.000 1.054 294 V CA -0.297 61.951 62.300 -0.086 0.000 0.928 294 V CB 1.609 33.439 31.823 0.011 0.000 1.007 294 V HN 0.851 nan 8.190 nan 0.000 0.437 295 S N 0.949 116.608 115.700 -0.068 0.000 2.671 295 S HA 0.073 4.543 4.470 -0.000 0.000 0.220 295 S C 0.691 175.427 174.600 0.225 0.000 0.951 295 S CA 0.469 58.717 58.200 0.080 0.000 0.932 295 S CB -1.005 62.271 63.200 0.127 0.000 0.777 295 S HN 1.225 nan 8.310 nan 0.000 0.508 296 D N 1.655 122.145 120.400 0.150 0.000 3.528 296 D HA -0.257 4.383 4.640 -0.000 0.000 0.163 296 D C 0.718 177.107 176.300 0.149 0.000 1.069 296 D CA 2.272 56.397 54.000 0.209 0.000 1.082 296 D CB -1.392 39.570 40.800 0.270 0.000 0.538 296 D HN 0.637 nan 8.370 nan 0.000 0.579 297 S N 0.146 115.929 115.700 0.138 0.000 2.577 297 S HA 0.257 4.727 4.470 -0.000 0.000 0.219 297 S C 0.865 175.485 174.600 0.032 0.000 0.962 297 S CA -0.532 57.708 58.200 0.068 0.000 0.921 297 S CB 0.166 63.394 63.200 0.048 0.000 0.789 297 S HN 0.350 nan 8.310 nan 0.000 0.497 298 L N 4.600 125.871 121.223 0.081 0.000 2.410 298 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 298 L C 0.523 177.420 176.870 0.045 0.000 1.152 298 L CA 0.132 54.992 54.840 0.035 0.000 0.855 298 L CB -0.387 41.776 42.059 0.173 0.000 1.129 298 L HN 0.522 nan 8.230 nan 0.000 0.463 299 N N 5.165 123.854 118.700 -0.018 0.000 2.408 299 N HA 0.240 4.980 4.740 -0.000 0.000 0.260 299 N C -2.191 173.382 175.510 0.105 0.000 1.242 299 N CA -1.766 51.303 53.050 0.031 0.000 0.959 299 N CB 0.028 38.523 38.487 0.015 0.000 1.201 299 N HN 0.158 nan 8.380 nan 0.000 0.511 300 P HA -0.211 nan 4.420 nan 0.000 0.217 300 P C 1.078 178.453 177.300 0.125 0.000 1.158 300 P CA 2.952 66.108 63.100 0.092 0.000 0.887 300 P CB -0.140 31.598 31.700 0.063 0.000 0.792 301 A N -1.247 121.649 122.820 0.125 0.000 1.902 301 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 301 A C 2.000 179.639 177.584 0.091 0.000 1.181 301 A CA 1.951 54.045 52.037 0.094 0.000 0.623 301 A CB -1.785 17.252 19.000 0.062 0.000 0.818 301 A HN 0.238 nan 8.150 nan 0.000 0.443 302 H N -0.499 118.584 119.070 0.020 0.000 2.363 302 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 302 H C 2.442 177.849 175.328 0.131 0.000 1.074 302 H CA 1.408 57.445 56.048 -0.018 0.000 1.354 302 H CB -0.288 29.267 29.762 -0.345 0.000 1.397 302 H HN 0.492 nan 8.280 nan 0.000 0.516 303 A N 0.885 123.880 122.820 0.290 0.000 1.978 303 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 303 A C 2.288 180.088 177.584 0.361 0.000 1.170 303 A CA 1.852 54.141 52.037 0.419 0.000 0.636 303 A CB -0.542 18.694 19.000 0.394 0.000 0.810 303 A HN 0.402 nan 8.150 nan 0.000 0.448 304 R N -0.424 120.214 120.500 0.230 0.000 2.075 304 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 304 R C 1.780 178.170 176.300 0.149 0.000 1.126 304 R CA 1.551 57.755 56.100 0.174 0.000 0.963 304 R CB -0.266 30.108 30.300 0.123 0.000 0.858 304 R HN 0.425 nan 8.270 nan 0.000 0.435 305 I N 1.187 121.846 120.570 0.148 0.000 2.179 305 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 305 I C 2.319 178.385 176.117 -0.086 0.000 1.088 305 I CA 0.915 62.266 61.300 0.085 0.000 1.357 305 I CB -1.091 36.995 38.000 0.143 0.000 1.051 305 I HN 0.301 nan 8.210 nan 0.000 0.409 306 L N 0.470 121.661 121.223 -0.054 0.000 2.141 306 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 306 L C 2.190 178.961 176.870 -0.165 0.000 1.094 306 L CA 1.451 56.090 54.840 -0.334 0.000 0.763 306 L CB -0.669 41.101 42.059 -0.482 0.000 0.908 306 L HN 0.105 nan 8.230 nan 0.000 0.437 307 L N -1.045 120.281 121.223 0.171 0.000 2.109 307 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 307 L C 2.326 179.253 176.870 0.094 0.000 1.086 307 L CA 1.716 56.716 54.840 0.267 0.000 0.760 307 L CB -0.429 41.807 42.059 0.295 0.000 0.910 307 L HN 0.292 nan 8.230 nan 0.000 0.437 308 M N -1.561 118.058 119.600 0.032 0.000 2.117 308 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 308 M C 2.148 178.408 176.300 -0.068 0.000 1.065 308 M CA 1.753 57.062 55.300 0.015 0.000 1.114 308 M CB -0.293 32.336 32.600 0.048 0.000 1.361 308 M HN 0.268 nan 8.290 nan 0.000 0.408 309 L N -0.634 120.429 121.223 -0.266 0.000 2.072 309 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 309 L C 2.782 179.480 176.870 -0.286 0.000 1.079 309 L CA 0.949 55.509 54.840 -0.466 0.000 0.752 309 L CB -0.816 40.586 42.059 -1.095 0.000 0.906 309 L HN 0.270 nan 8.230 nan 0.000 0.436 310 A N 0.214 122.909 122.820 -0.208 0.000 1.940 310 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 310 A C 2.179 179.916 177.584 0.256 0.000 1.176 310 A CA 1.468 53.658 52.037 0.255 0.000 0.631 310 A CB -0.749 18.516 19.000 0.442 0.000 0.814 310 A HN 0.393 nan 8.150 nan 0.000 0.446 311 L N 0.217 121.524 121.223 0.140 0.000 2.465 311 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 311 L C 2.290 179.223 176.870 0.105 0.000 1.145 311 L CA 1.331 56.243 54.840 0.121 0.000 0.834 311 L CB -0.457 41.657 42.059 0.091 0.000 0.944 311 L HN 0.628 nan 8.230 nan 0.000 0.451 312 T N -4.243 110.371 114.554 0.100 0.000 3.169 312 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 312 T C 1.572 176.340 174.700 0.114 0.000 1.111 312 T CA 0.011 62.165 62.100 0.089 0.000 1.010 312 T CB 0.118 69.026 68.868 0.067 0.000 0.984 312 T HN 0.321 nan 8.240 nan 0.000 0.537 313 R N -0.679 119.917 120.500 0.159 0.000 2.551 313 R HA 0.314 4.654 4.340 -0.000 0.000 0.202 313 R C 0.556 176.943 176.300 0.144 0.000 0.861 313 R CA 0.313 56.508 56.100 0.159 0.000 1.018 313 R CB 0.769 31.201 30.300 0.221 0.000 1.435 313 R HN 0.362 nan 8.270 nan 0.000 0.659 314 T N -1.156 113.498 114.554 0.166 0.000 2.711 314 T HA 0.220 4.570 4.350 -0.000 0.000 0.302 314 T C -0.771 173.989 174.700 0.101 0.000 1.373 314 T CA -0.306 61.861 62.100 0.113 0.000 1.000 314 T CB 1.730 70.654 68.868 0.092 0.000 1.483 314 T HN 0.087 nan 8.240 nan 0.000 0.499 315 S N 0.115 115.853 115.700 0.064 0.000 2.893 315 S HA 0.268 4.738 4.470 -0.000 0.000 0.258 315 S C -0.282 174.335 174.600 0.030 0.000 1.034 315 S CA -0.418 57.814 58.200 0.053 0.000 1.167 315 S CB 0.170 63.398 63.200 0.046 0.000 1.137 315 S HN 0.691 nan 8.310 nan 0.000 0.650 316 D N 4.510 124.920 120.400 0.016 0.000 2.346 316 D HA 0.189 4.829 4.640 -0.000 0.000 0.260 316 D C -0.971 175.317 176.300 -0.020 0.000 1.252 316 D CA -1.766 52.230 54.000 -0.006 0.000 0.895 316 D CB 1.444 42.233 40.800 -0.019 0.000 1.097 316 D HN 0.089 nan 8.370 nan 0.000 0.489 317 P HA -0.216 nan 4.420 nan 0.000 0.216 317 P C 1.288 178.572 177.300 -0.027 0.000 1.150 317 P CA 0.960 64.049 63.100 -0.018 0.000 0.843 317 P CB 0.414 32.105 31.700 -0.014 0.000 0.787 318 K N 0.183 120.567 120.400 -0.027 0.000 2.057 318 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 318 K C 1.998 178.563 176.600 -0.058 0.000 1.050 318 K CA 1.105 57.377 56.287 -0.024 0.000 0.935 318 K CB -0.399 32.092 32.500 -0.016 0.000 0.715 318 K HN 0.008 nan 8.250 nan 0.000 0.439 319 V N 1.520 121.364 119.914 -0.118 0.000 2.453 319 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 319 V C 2.319 178.125 176.094 -0.479 0.000 1.048 319 V CA 1.228 63.361 62.300 -0.278 0.000 1.049 319 V CB -0.246 31.405 31.823 -0.288 0.000 0.672 319 V HN 0.252 nan 8.190 nan 0.000 0.457 320 I N -0.039 120.383 120.570 -0.247 0.000 2.252 320 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 320 I C 2.636 178.839 176.117 0.145 0.000 1.102 320 I CA 1.504 62.788 61.300 -0.027 0.000 1.385 320 I CB -0.336 37.724 38.000 0.100 0.000 1.064 320 I HN 0.337 nan 8.210 nan 0.000 0.414 321 Q N 1.054 120.879 119.800 0.040 0.000 2.170 321 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 321 Q C 2.038 178.121 176.000 0.138 0.000 0.976 321 Q CA 1.601 57.435 55.803 0.052 0.000 0.858 321 Q CB -0.104 28.652 28.738 0.031 0.000 0.907 321 Q HN 0.302 nan 8.270 nan 0.000 0.433 322 E N -0.887 119.385 120.200 0.121 0.000 2.047 322 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 322 E C 1.780 178.594 176.600 0.357 0.000 0.987 322 E CA 0.989 57.510 56.400 0.200 0.000 0.799 322 E CB -0.326 29.417 29.700 0.072 0.000 0.752 322 E HN 0.437 nan 8.360 nan 0.000 0.449 323 Y N 0.126 120.617 120.300 0.318 0.000 2.081 323 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 323 Y C 2.360 178.450 175.900 0.317 0.000 1.163 323 Y CA 0.808 59.150 58.100 0.403 0.000 1.135 323 Y CB -1.273 37.389 38.460 0.337 0.000 0.970 323 Y HN 0.063 nan 8.280 nan 0.000 0.498 324 F N -0.870 119.262 119.950 0.304 0.000 2.373 324 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 324 F C 2.208 178.051 175.800 0.073 0.000 1.080 324 F CA 1.440 59.517 58.000 0.127 0.000 1.417 324 F CB -0.307 38.665 39.000 -0.047 0.000 1.070 324 F HN 0.243 nan 8.300 nan 0.000 0.546 325 H N -2.035 117.236 119.070 0.336 0.000 2.592 325 H HA 0.145 4.700 4.556 -0.000 0.000 0.265 325 H C 2.160 177.586 175.328 0.164 0.000 0.955 325 H CA 1.514 57.694 56.048 0.220 0.000 1.175 325 H CB -0.100 29.764 29.762 0.171 0.000 1.433 325 H HN 0.276 nan 8.280 nan 0.000 0.537 326 T N -3.166 111.557 114.554 0.282 0.000 2.971 326 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 326 T C 0.543 175.201 174.700 -0.069 0.000 1.022 326 T CA -0.160 61.990 62.100 0.082 0.000 0.980 326 T CB 0.117 68.983 68.868 -0.003 0.000 1.044 326 T HN -0.074 nan 8.240 nan 0.000 0.501 327 Y N 0.000 120.386 120.300 0.143 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 327 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758