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 3h3f_1_G DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 1.191 124.011 122.820 -0.000 0.000 2.492 2 A HA 0.435 4.755 4.320 -0.000 0.000 0.236 2 A C 1.233 178.817 177.584 -0.000 0.000 1.078 2 A CA 0.499 52.535 52.037 -0.001 0.000 0.773 2 A CB 0.037 19.035 19.000 -0.004 0.000 1.023 2 A HN 2.070 nan 8.150 nan 0.000 0.504 3 L N 1.030 122.253 121.223 -0.001 0.000 2.141 3 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 3 L C 2.261 179.131 176.870 0.000 0.000 1.094 3 L CA 2.372 57.212 54.840 0.000 0.000 0.763 3 L CB -0.498 41.560 42.059 -0.002 0.000 0.908 3 L HN 0.888 nan 8.230 nan 0.000 0.437 4 K N -0.852 119.547 120.400 -0.003 0.000 2.148 4 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 4 K C 1.184 177.784 176.600 0.000 0.000 1.050 4 K CA 1.623 57.908 56.287 -0.003 0.000 0.942 4 K CB -0.050 32.445 32.500 -0.008 0.000 0.724 4 K HN 0.341 nan 8.250 nan 0.000 0.446 5 D N 0.623 121.024 120.400 0.000 0.000 2.323 5 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 5 D C 1.712 178.025 176.300 0.021 0.000 0.973 5 D CA 0.757 54.760 54.000 0.004 0.000 0.874 5 D CB 0.228 41.026 40.800 -0.002 0.000 0.930 5 D HN 0.395 nan 8.370 nan 0.000 0.521 6 Q N -0.137 119.673 119.800 0.018 0.000 2.163 6 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 6 Q C 2.149 178.165 176.000 0.026 0.000 0.954 6 Q CA 0.190 56.007 55.803 0.023 0.000 0.851 6 Q CB 0.297 29.044 28.738 0.014 0.000 0.928 6 Q HN 0.251 nan 8.270 nan 0.000 0.459 7 L N 0.931 122.165 121.223 0.019 0.000 1.948 7 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 7 L C 1.044 177.933 176.870 0.032 0.000 1.074 7 L CA 1.374 56.225 54.840 0.019 0.000 0.753 7 L CB -0.078 41.987 42.059 0.010 0.000 0.888 7 L HN 0.119 nan 8.230 nan 0.000 0.432 8 I N -0.955 119.634 120.570 0.032 0.000 2.607 8 I HA 0.166 4.336 4.170 -0.000 0.000 0.305 8 I C -0.136 176.030 176.117 0.081 0.000 0.995 8 I CA -0.533 60.796 61.300 0.048 0.000 1.148 8 I CB 1.591 39.605 38.000 0.023 0.000 1.323 8 I HN 0.157 nan 8.210 nan 0.000 0.461 9 H N 6.297 125.366 119.070 -0.002 0.000 2.638 9 H HA 0.248 4.804 4.556 -0.000 0.000 0.317 9 H C -1.214 174.114 175.328 -0.001 0.000 1.006 9 H CA -0.520 55.527 56.048 -0.001 0.000 1.222 9 H CB 1.226 30.988 29.762 -0.001 0.000 1.419 9 H HN 0.688 nan 8.280 nan 0.000 0.489 10 N N 4.751 123.273 118.700 -0.296 0.000 2.530 10 N HA 0.044 4.784 4.740 -0.000 0.000 0.273 10 N C 0.078 175.470 175.510 -0.196 0.000 1.173 10 N CA -0.130 52.816 53.050 -0.174 0.000 0.967 10 N CB 1.040 39.441 38.487 -0.143 0.000 1.109 10 N HN 0.683 nan 8.380 nan 0.000 0.453 11 L N 2.493 123.695 121.223 -0.034 0.000 2.902 11 L HA 0.355 4.695 4.340 -0.000 0.000 0.254 11 L C -0.010 176.867 176.870 0.012 0.000 1.115 11 L CA 0.041 54.897 54.840 0.027 0.000 0.947 11 L CB 0.525 42.638 42.059 0.090 0.000 1.369 11 L HN 0.464 nan 8.230 nan 0.000 0.538 12 L N 0.730 121.954 121.223 0.001 0.000 2.401 12 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 12 L C -0.987 175.882 176.870 -0.002 0.000 0.991 12 L CA -0.577 54.267 54.840 0.005 0.000 0.818 12 L CB 2.071 44.139 42.059 0.015 0.000 1.321 12 L HN -0.167 nan 8.230 nan 0.000 0.413 13 K N 3.493 123.894 120.400 0.002 0.000 2.219 13 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 13 K C -0.255 176.353 176.600 0.013 0.000 1.104 13 K CA -0.351 55.937 56.287 0.002 0.000 0.925 13 K CB 0.108 32.609 32.500 0.002 0.000 1.261 13 K HN 0.598 nan 8.250 nan 0.000 0.445 14 E N 2.369 122.578 120.200 0.015 0.000 2.562 14 E HA -0.100 4.250 4.350 -0.000 0.000 0.241 14 E C -0.997 175.631 176.600 0.047 0.000 1.136 14 E CA 0.260 56.680 56.400 0.032 0.000 0.952 14 E CB -0.141 29.573 29.700 0.024 0.000 0.975 14 E HN 0.334 nan 8.360 nan 0.000 0.494 15 E N 2.670 122.902 120.200 0.052 0.000 2.035 15 E HA 0.201 4.551 4.350 -0.000 0.000 0.271 15 E C -1.131 175.519 176.600 0.082 0.000 0.953 15 E CA -0.867 55.566 56.400 0.055 0.000 0.777 15 E CB 0.592 30.309 29.700 0.028 0.000 1.104 15 E HN 0.603 nan 8.360 nan 0.000 0.408 16 H N 2.987 122.059 119.070 0.004 0.000 2.820 16 H HA 0.322 4.878 4.556 -0.000 0.000 0.278 16 H C -0.879 174.455 175.328 0.010 0.000 1.142 16 H CA -0.826 55.226 56.048 0.006 0.000 1.346 16 H CB 0.556 30.320 29.762 0.003 0.000 1.438 16 H HN 0.450 nan 8.280 nan 0.000 0.473 17 V N 6.873 126.533 119.914 -0.423 0.000 2.417 17 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 17 V C -2.715 173.015 176.094 -0.606 0.000 1.024 17 V CA -2.110 59.927 62.300 -0.439 0.000 0.861 17 V CB 1.657 33.373 31.823 -0.179 0.000 0.985 17 V HN 0.691 nan 8.190 nan 0.000 0.436 18 P HA 0.479 nan 4.420 nan 0.000 0.284 18 P C -0.432 176.810 177.300 -0.097 0.000 1.258 18 P CA -0.350 62.590 63.100 -0.267 0.000 0.824 18 P CB 1.662 33.352 31.700 -0.017 0.000 1.038 19 Q N 0.599 120.384 119.800 -0.026 0.000 2.388 19 Q HA 0.150 4.489 4.340 -0.000 0.000 0.204 19 Q C 0.156 176.160 176.000 0.007 0.000 0.946 19 Q CA 1.183 56.978 55.803 -0.014 0.000 0.880 19 Q CB 0.114 28.850 28.738 -0.003 0.000 0.997 19 Q HN 0.561 nan 8.270 nan 0.000 0.552 20 N N 1.720 120.435 118.700 0.024 0.000 2.976 20 N HA 0.158 4.898 4.740 -0.000 0.000 0.255 20 N C -0.810 174.723 175.510 0.038 0.000 1.312 20 N CA -0.072 52.995 53.050 0.029 0.000 0.897 20 N CB 1.328 39.832 38.487 0.029 0.000 1.184 20 N HN 0.031 nan 8.380 nan 0.000 0.497 21 K N 2.194 122.617 120.400 0.039 0.000 2.172 21 K HA 0.448 4.768 4.320 -0.000 0.000 0.276 21 K C -0.686 175.939 176.600 0.043 0.000 1.013 21 K CA -0.260 56.054 56.287 0.045 0.000 0.913 21 K CB 1.036 33.565 32.500 0.048 0.000 1.055 21 K HN 0.270 nan 8.250 nan 0.000 0.461 22 I N 2.710 123.304 120.570 0.039 0.000 2.530 22 I HA 0.242 4.412 4.170 -0.000 0.000 0.297 22 I C -0.429 175.705 176.117 0.029 0.000 1.011 22 I CA -0.923 60.398 61.300 0.036 0.000 1.107 22 I CB 2.369 40.390 38.000 0.034 0.000 1.285 22 I HN 0.601 nan 8.210 nan 0.000 0.436 23 T N 4.880 119.453 114.554 0.030 0.000 2.807 23 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 23 T C -0.437 174.270 174.700 0.012 0.000 0.993 23 T CA -0.424 61.686 62.100 0.016 0.000 0.970 23 T CB 1.891 70.773 68.868 0.024 0.000 0.950 23 T HN 0.186 nan 8.240 nan 0.000 0.441 24 V N 4.188 124.099 119.914 -0.005 0.000 2.357 24 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 24 V C -0.005 176.075 176.094 -0.023 0.000 1.018 24 V CA -0.787 61.509 62.300 -0.006 0.000 0.841 24 V CB 1.578 33.399 31.823 -0.004 0.000 0.991 24 V HN 0.698 nan 8.190 nan 0.000 0.437 25 V N 4.438 124.348 119.914 -0.007 0.000 2.385 25 V HA 0.764 4.883 4.120 -0.000 0.000 0.269 25 V C 0.758 176.855 176.094 0.004 0.000 1.043 25 V CA 0.449 62.744 62.300 -0.008 0.000 0.906 25 V CB 0.602 32.448 31.823 0.038 0.000 0.995 25 V HN 1.277 nan 8.190 nan 0.000 0.467 26 G N 3.858 112.651 108.800 -0.013 0.000 3.436 26 G HA2 0.003 3.963 3.960 -0.000 0.000 0.685 26 G HA3 0.003 3.963 3.960 -0.000 0.000 0.685 26 G C -0.504 174.378 174.900 -0.030 0.000 1.039 26 G CA -0.371 44.723 45.100 -0.009 0.000 0.879 26 G HN 1.777 nan 8.290 nan 0.000 0.478 27 V N 1.863 121.750 119.914 -0.045 0.000 2.737 27 V HA 0.784 4.904 4.120 -0.000 0.000 0.320 27 V C 1.144 177.194 176.094 -0.074 0.000 1.174 27 V CA 0.666 62.933 62.300 -0.054 0.000 1.355 27 V CB 0.188 31.979 31.823 -0.053 0.000 1.558 27 V HN 1.636 nan 8.190 nan 0.000 0.618 28 G N 0.784 109.532 108.800 -0.088 0.000 2.531 28 G HA2 0.517 4.477 3.960 -0.000 0.000 0.253 28 G HA3 0.517 4.477 3.960 -0.000 0.000 0.253 28 G C 1.124 175.915 174.900 -0.181 0.000 1.439 28 G CA -0.031 44.988 45.100 -0.136 0.000 1.056 28 G HN 0.742 nan 8.290 nan 0.000 0.555 29 A N -1.377 121.273 122.820 -0.283 0.000 1.859 29 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 29 A C 2.582 180.024 177.584 -0.237 0.000 1.198 29 A CA 2.489 54.315 52.037 -0.351 0.000 0.629 29 A CB -1.021 17.604 19.000 -0.626 0.000 0.830 29 A HN 0.517 nan 8.150 nan 0.000 0.446 30 V N -0.144 119.670 119.914 -0.166 0.000 2.261 30 V HA -0.181 3.938 4.120 -0.000 0.000 0.246 30 V C 2.854 178.905 176.094 -0.070 0.000 1.047 30 V CA 2.110 64.351 62.300 -0.099 0.000 1.015 30 V CB -1.557 30.234 31.823 -0.053 0.000 0.642 30 V HN 0.646 nan 8.190 nan 0.000 0.446 31 G N -0.760 108.003 108.800 -0.061 0.000 2.422 31 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 31 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 31 G C 1.468 176.349 174.900 -0.031 0.000 1.146 31 G CA 0.902 45.981 45.100 -0.035 0.000 0.769 31 G HN 0.332 nan 8.290 nan 0.000 0.547 32 M N 0.912 120.480 119.600 -0.054 0.000 2.492 32 M HA 0.254 4.734 4.480 -0.000 0.000 0.262 32 M C 2.712 179.015 176.300 0.004 0.000 1.090 32 M CA 0.496 55.778 55.300 -0.030 0.000 1.110 32 M CB -0.620 31.953 32.600 -0.046 0.000 1.407 32 M HN 0.314 nan 8.290 nan 0.000 0.470 33 A N -1.295 121.510 122.820 -0.026 0.000 2.021 33 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 33 A C 2.392 180.029 177.584 0.089 0.000 1.163 33 A CA 0.842 52.910 52.037 0.052 0.000 0.676 33 A CB -0.790 18.168 19.000 -0.070 0.000 0.818 33 A HN 0.503 nan 8.150 nan 0.000 0.453 34 C N -0.898 118.426 119.300 0.041 0.000 2.489 34 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 34 C C 3.276 178.296 174.990 0.050 0.000 1.266 34 C CA 0.725 59.770 59.018 0.044 0.000 1.707 34 C CB -1.236 26.518 27.740 0.024 0.000 2.059 34 C HN 0.699 nan 8.230 nan 0.000 0.481 35 A N 0.384 123.227 122.820 0.038 0.000 1.884 35 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 35 A C 1.996 179.616 177.584 0.059 0.000 1.197 35 A CA 2.273 54.334 52.037 0.039 0.000 0.637 35 A CB -0.721 18.293 19.000 0.022 0.000 0.827 35 A HN 0.500 nan 8.150 nan 0.000 0.450 36 I N -0.492 120.130 120.570 0.086 0.000 2.493 36 I HA -0.106 4.063 4.170 -0.000 0.000 0.254 36 I C 2.458 178.631 176.117 0.094 0.000 1.160 36 I CA 1.593 62.954 61.300 0.102 0.000 1.445 36 I CB -0.206 37.884 38.000 0.151 0.000 1.086 36 I HN 0.225 nan 8.210 nan 0.000 0.433 37 S N 0.234 115.994 115.700 0.100 0.000 2.357 37 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 37 S C 2.013 176.650 174.600 0.063 0.000 1.031 37 S CA 1.465 59.716 58.200 0.085 0.000 0.982 37 S CB -0.314 62.942 63.200 0.093 0.000 0.853 37 S HN 0.418 nan 8.310 nan 0.000 0.458 38 I N 1.519 122.123 120.570 0.056 0.000 2.361 38 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 38 I C 1.900 178.044 176.117 0.046 0.000 1.133 38 I CA 0.951 62.278 61.300 0.047 0.000 1.413 38 I CB -0.254 37.770 38.000 0.041 0.000 1.073 38 I HN 0.231 nan 8.210 nan 0.000 0.424 39 L N -0.613 120.640 121.223 0.050 0.000 2.141 39 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 39 L C 2.452 179.353 176.870 0.052 0.000 1.094 39 L CA 1.269 56.138 54.840 0.049 0.000 0.763 39 L CB -0.343 41.748 42.059 0.054 0.000 0.908 39 L HN 0.294 nan 8.230 nan 0.000 0.437 40 M N -0.904 118.728 119.600 0.053 0.000 2.447 40 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 40 M C 1.580 177.905 176.300 0.042 0.000 1.095 40 M CA 1.231 56.560 55.300 0.048 0.000 1.125 40 M CB 0.051 32.676 32.600 0.042 0.000 1.389 40 M HN 0.064 nan 8.290 nan 0.000 0.459 41 K N 0.010 120.435 120.400 0.042 0.000 2.404 41 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 41 K C -0.512 176.110 176.600 0.038 0.000 1.023 41 K CA 0.005 56.315 56.287 0.039 0.000 1.094 41 K CB 0.283 32.807 32.500 0.041 0.000 0.841 41 K HN 0.095 nan 8.250 nan 0.000 0.523 42 D N 0.849 121.273 120.400 0.039 0.000 2.697 42 D HA -0.196 4.443 4.640 -0.000 0.000 0.235 42 D C 0.179 176.500 176.300 0.035 0.000 1.167 42 D CA 0.714 54.736 54.000 0.036 0.000 0.656 42 D CB -1.181 39.640 40.800 0.034 0.000 1.025 42 D HN 0.288 nan 8.370 nan 0.000 0.419 43 L N -1.574 119.670 121.223 0.036 0.000 2.567 43 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 43 L C 1.220 178.110 176.870 0.034 0.000 1.119 43 L CA 0.524 55.385 54.840 0.035 0.000 0.871 43 L CB 0.166 42.246 42.059 0.035 0.000 1.036 43 L HN 0.239 nan 8.230 nan 0.000 0.459 44 A N -0.241 122.600 122.820 0.035 0.000 2.469 44 A HA 0.470 4.790 4.320 -0.000 0.000 0.299 44 A C -0.297 177.310 177.584 0.038 0.000 1.098 44 A CA -0.498 51.561 52.037 0.036 0.000 0.737 44 A CB 1.081 20.103 19.000 0.036 0.000 1.312 44 A HN 0.152 nan 8.150 nan 0.000 0.414 45 D N -0.107 120.319 120.400 0.044 0.000 2.367 45 D HA 0.109 4.748 4.640 -0.000 0.000 0.207 45 D C 0.288 176.622 176.300 0.057 0.000 1.034 45 D CA 0.485 54.516 54.000 0.051 0.000 0.861 45 D CB 0.569 41.407 40.800 0.062 0.000 0.943 45 D HN 0.588 nan 8.370 nan 0.000 0.515 46 E N -0.323 119.912 120.200 0.059 0.000 2.308 46 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 46 E C -2.048 174.574 176.600 0.038 0.000 0.890 46 E CA -0.928 55.504 56.400 0.053 0.000 0.754 46 E CB 1.994 31.750 29.700 0.093 0.000 1.207 46 E HN 0.009 nan 8.360 nan 0.000 0.426 47 L N 3.691 124.928 121.223 0.023 0.000 2.325 47 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 47 L C -1.209 175.661 176.870 0.001 0.000 1.004 47 L CA -0.272 54.577 54.840 0.015 0.000 0.823 47 L CB 1.357 43.425 42.059 0.014 0.000 1.236 47 L HN 0.602 nan 8.230 nan 0.000 0.415 48 A N 6.033 128.851 122.820 -0.004 0.000 2.312 48 A HA 0.828 5.148 4.320 -0.000 0.000 0.326 48 A C -1.118 176.439 177.584 -0.045 0.000 1.172 48 A CA -0.531 51.489 52.037 -0.028 0.000 0.821 48 A CB 0.621 19.602 19.000 -0.031 0.000 1.166 48 A HN 0.726 nan 8.150 nan 0.000 0.493 49 L N 2.344 123.527 121.223 -0.066 0.000 2.365 49 L HA 0.747 5.087 4.340 -0.000 0.000 0.273 49 L C -0.288 176.508 176.870 -0.124 0.000 1.000 49 L CA -0.928 53.865 54.840 -0.078 0.000 0.819 49 L CB 1.785 43.807 42.059 -0.061 0.000 1.284 49 L HN 0.569 nan 8.230 nan 0.000 0.418 50 V N 0.582 120.403 119.914 -0.155 0.000 2.823 50 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 50 V C -1.619 174.392 176.094 -0.139 0.000 1.072 50 V CA 0.043 62.210 62.300 -0.220 0.000 0.937 50 V CB 2.172 33.689 31.823 -0.510 0.000 1.013 50 V HN 0.903 nan 8.190 nan 0.000 0.430 51 D N 1.720 122.053 120.400 -0.111 0.000 2.671 51 D HA 0.328 4.968 4.640 -0.000 0.000 0.273 51 D C 0.200 176.476 176.300 -0.039 0.000 1.264 51 D CA 0.328 54.296 54.000 -0.053 0.000 0.788 51 D CB 2.470 43.239 40.800 -0.051 0.000 1.324 51 D HN 0.768 nan 8.370 nan 0.000 0.424 52 V N -1.285 118.615 119.914 -0.023 0.000 3.590 52 V HA 0.357 4.477 4.120 -0.000 0.000 0.265 52 V C 1.172 177.244 176.094 -0.036 0.000 1.239 52 V CA 0.163 62.445 62.300 -0.029 0.000 1.117 52 V CB -0.338 31.454 31.823 -0.051 0.000 0.818 52 V HN 0.376 nan 8.190 nan 0.000 0.451 53 M N 1.604 121.182 119.600 -0.037 0.000 2.319 53 M HA 0.289 4.769 4.480 -0.000 0.000 0.343 53 M C 0.900 177.178 176.300 -0.037 0.000 1.364 53 M CA 0.155 55.433 55.300 -0.037 0.000 1.292 53 M CB 0.615 33.192 32.600 -0.038 0.000 1.432 53 M HN 0.319 nan 8.290 nan 0.000 0.448 54 E N 0.910 121.090 120.200 -0.033 0.000 2.204 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 54 E C 0.698 177.278 176.600 -0.033 0.000 0.990 54 E CA 0.961 57.341 56.400 -0.033 0.000 0.821 54 E CB 0.255 29.939 29.700 -0.027 0.000 0.750 54 E HN 0.673 nan 8.360 nan 0.000 0.477 55 D N 0.622 121.005 120.400 -0.030 0.000 2.149 55 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 55 D C 1.755 178.035 176.300 -0.032 0.000 0.967 55 D CA 0.707 54.690 54.000 -0.028 0.000 0.848 55 D CB -0.094 40.693 40.800 -0.022 0.000 0.998 55 D HN -0.007 nan 8.370 nan 0.000 0.474 56 K N 0.485 120.864 120.400 -0.035 0.000 2.020 56 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 56 K C 2.126 178.699 176.600 -0.044 0.000 1.050 56 K CA 0.803 57.066 56.287 -0.040 0.000 0.929 56 K CB -0.339 32.134 32.500 -0.045 0.000 0.714 56 K HN -0.007 nan 8.250 nan 0.000 0.443 57 L N 2.000 123.195 121.223 -0.047 0.000 1.997 57 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 57 L C 2.234 179.072 176.870 -0.054 0.000 1.074 57 L CA 1.986 56.794 54.840 -0.053 0.000 0.763 57 L CB -0.488 41.536 42.059 -0.057 0.000 0.890 57 L HN 0.142 nan 8.230 nan 0.000 0.434 58 K N -1.562 118.808 120.400 -0.049 0.000 2.288 58 K HA -0.043 4.276 4.320 -0.000 0.000 0.201 58 K C 1.824 178.388 176.600 -0.060 0.000 1.048 58 K CA 0.911 57.167 56.287 -0.051 0.000 0.956 58 K CB -0.280 32.195 32.500 -0.041 0.000 0.746 58 K HN 0.541 nan 8.250 nan 0.000 0.461 59 G N 0.147 108.915 108.800 -0.053 0.000 2.492 59 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 59 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 59 G C 1.150 176.011 174.900 -0.066 0.000 1.147 59 G CA 0.038 45.105 45.100 -0.055 0.000 0.809 59 G HN 0.173 nan 8.290 nan 0.000 0.533 60 E N 0.082 120.248 120.200 -0.056 0.000 2.216 60 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 60 E C 2.255 178.818 176.600 -0.062 0.000 0.988 60 E CA 0.302 56.672 56.400 -0.049 0.000 0.834 60 E CB -0.166 29.509 29.700 -0.043 0.000 0.772 60 E HN 0.510 nan 8.360 nan 0.000 0.479 61 M N -0.283 119.273 119.600 -0.073 0.000 2.200 61 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 61 M C 2.001 178.226 176.300 -0.124 0.000 1.066 61 M CA 1.193 56.446 55.300 -0.078 0.000 1.127 61 M CB 0.054 32.612 32.600 -0.070 0.000 1.379 61 M HN 0.024 nan 8.290 nan 0.000 0.420 62 M N -0.242 119.250 119.600 -0.180 0.000 2.288 62 M HA -0.129 4.351 4.480 -0.000 0.000 0.266 62 M C 1.527 177.500 176.300 -0.544 0.000 1.072 62 M CA 1.104 56.184 55.300 -0.367 0.000 1.132 62 M CB -0.407 31.987 32.600 -0.343 0.000 1.386 62 M HN 0.226 nan 8.290 nan 0.000 0.432 63 D N 0.905 121.144 120.400 -0.268 0.000 2.084 63 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 63 D C 1.983 178.247 176.300 -0.060 0.000 0.990 63 D CA 1.303 55.225 54.000 -0.130 0.000 0.826 63 D CB -0.100 40.680 40.800 -0.033 0.000 0.971 63 D HN 0.226 nan 8.370 nan 0.000 0.453 64 L N 0.230 121.424 121.223 -0.049 0.000 1.971 64 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 64 L C 2.675 179.552 176.870 0.011 0.000 1.072 64 L CA 1.576 56.416 54.840 -0.001 0.000 0.758 64 L CB -0.645 41.410 42.059 -0.006 0.000 0.889 64 L HN 0.167 nan 8.230 nan 0.000 0.433 65 Q N -0.971 118.806 119.800 -0.039 0.000 2.135 65 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 65 Q C 1.987 178.051 176.000 0.107 0.000 0.981 65 Q CA 1.654 57.460 55.803 0.005 0.000 0.856 65 Q CB -0.425 28.298 28.738 -0.024 0.000 0.902 65 Q HN 0.659 nan 8.270 nan 0.000 0.425 66 H N -0.657 118.428 119.070 0.026 0.000 2.489 66 H HA -0.077 4.479 4.556 -0.000 0.000 0.295 66 H C 1.792 177.159 175.328 0.065 0.000 1.082 66 H CA 0.374 56.443 56.048 0.035 0.000 1.295 66 H CB 0.055 29.844 29.762 0.044 0.000 1.380 66 H HN 0.364 nan 8.280 nan 0.000 0.548 67 G N -0.571 108.357 108.800 0.214 0.000 3.284 67 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.236 67 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.236 67 G C 1.439 176.428 174.900 0.149 0.000 1.158 67 G CA 0.318 45.580 45.100 0.269 0.000 0.774 67 G HN 0.272 nan 8.290 nan 0.000 0.545 68 S N 0.476 116.206 115.700 0.049 0.000 2.387 68 S HA -0.183 4.286 4.470 -0.000 0.000 0.230 68 S C 2.267 176.807 174.600 -0.101 0.000 1.035 68 S CA 1.345 59.540 58.200 -0.008 0.000 1.014 68 S CB -0.190 63.005 63.200 -0.008 0.000 0.836 68 S HN 0.294 nan 8.310 nan 0.000 0.466 69 L N 0.247 121.305 121.223 -0.274 0.000 2.349 69 L HA 0.122 4.462 4.340 -0.000 0.000 0.220 69 L C 1.191 177.786 176.870 -0.459 0.000 1.130 69 L CA 1.738 56.304 54.840 -0.456 0.000 0.791 69 L CB -0.551 41.068 42.059 -0.734 0.000 0.918 69 L HN 0.472 nan 8.230 nan 0.000 0.444 70 F N -1.995 117.966 119.950 0.018 0.000 2.678 70 F HA 0.271 4.798 4.527 -0.000 0.000 0.305 70 F C 0.708 176.517 175.800 0.015 0.000 1.090 70 F CA -0.557 57.452 58.000 0.015 0.000 1.272 70 F CB 0.104 39.113 39.000 0.016 0.000 1.060 70 F HN -0.167 nan 8.300 nan 0.000 0.576 71 L N 0.097 121.394 121.223 0.123 0.000 2.298 71 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 71 L C 0.645 177.540 176.870 0.042 0.000 1.010 71 L CA -1.090 53.800 54.840 0.084 0.000 0.812 71 L CB 1.103 43.207 42.059 0.075 0.000 1.331 71 L HN -0.154 nan 8.230 nan 0.000 0.450 72 R N 0.119 120.641 120.500 0.038 0.000 2.816 72 R HA 0.255 4.595 4.340 -0.000 0.000 0.382 72 R C -0.953 175.361 176.300 0.023 0.000 1.140 72 R CA -0.130 55.984 56.100 0.024 0.000 1.050 72 R CB 0.588 30.904 30.300 0.026 0.000 1.396 72 R HN 0.494 nan 8.270 nan 0.000 0.583 73 T N 2.994 117.561 114.554 0.022 0.000 2.963 73 T HA 0.199 4.549 4.350 -0.000 0.000 0.343 73 T C -1.513 173.192 174.700 0.008 0.000 1.146 73 T CA -1.109 61.003 62.100 0.020 0.000 1.016 73 T CB 1.959 70.843 68.868 0.026 0.000 1.046 73 T HN 0.083 nan 8.240 nan 0.000 0.496 74 P HA 0.064 nan 4.420 nan 0.000 0.237 74 P C 0.065 177.348 177.300 -0.029 0.000 1.178 74 P CA 0.498 63.589 63.100 -0.016 0.000 0.766 74 P CB 0.385 32.073 31.700 -0.020 0.000 0.876 75 K N 0.490 120.877 120.400 -0.021 0.000 2.619 75 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 75 K C -1.713 174.877 176.600 -0.016 0.000 0.987 75 K CA -0.440 55.826 56.287 -0.035 0.000 0.844 75 K CB 0.717 33.176 32.500 -0.068 0.000 1.237 75 K HN -0.171 nan 8.250 nan 0.000 0.447 76 I N 5.530 126.088 120.570 -0.020 0.000 2.418 76 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 76 I C -0.500 175.600 176.117 -0.028 0.000 1.008 76 I CA -1.091 60.199 61.300 -0.018 0.000 1.104 76 I CB 1.803 39.794 38.000 -0.016 0.000 1.264 76 I HN 0.468 nan 8.210 nan 0.000 0.438 77 V N 2.616 122.513 119.914 -0.029 0.000 3.074 77 V HA 0.983 5.103 4.120 -0.000 0.000 0.314 77 V C -0.370 175.693 176.094 -0.051 0.000 1.117 77 V CA -0.588 61.689 62.300 -0.039 0.000 1.014 77 V CB 1.927 33.729 31.823 -0.034 0.000 1.057 77 V HN 0.790 nan 8.190 nan 0.000 0.438 78 S N -0.092 115.570 115.700 -0.062 0.000 2.552 78 S HA 0.983 5.453 4.470 -0.000 0.000 0.272 78 S C -0.447 174.101 174.600 -0.087 0.000 1.150 78 S CA -0.017 58.136 58.200 -0.079 0.000 0.849 78 S CB 1.302 64.460 63.200 -0.071 0.000 1.113 78 S HN 2.627 nan 8.310 nan 0.000 0.458 79 G N 0.862 109.594 108.800 -0.114 0.000 2.387 79 G HA2 0.459 4.419 3.960 -0.000 0.000 0.294 79 G HA3 0.459 4.419 3.960 -0.000 0.000 0.294 79 G C -0.523 174.290 174.900 -0.145 0.000 1.509 79 G CA -0.410 44.625 45.100 -0.108 0.000 0.806 79 G HN 0.899 nan 8.290 nan 0.000 0.546 80 K N -0.642 119.701 120.400 -0.095 0.000 2.426 80 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 80 K C 0.314 176.899 176.600 -0.025 0.000 1.028 80 K CA 0.148 56.388 56.287 -0.077 0.000 1.047 80 K CB 0.616 33.112 32.500 -0.007 0.000 0.821 80 K HN 0.287 nan 8.250 nan 0.000 0.513 81 D N 0.794 121.173 120.400 -0.035 0.000 2.316 81 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 81 D C -0.261 175.979 176.300 -0.100 0.000 1.171 81 D CA -0.546 53.459 54.000 0.008 0.000 0.856 81 D CB 0.407 41.201 40.800 -0.010 0.000 1.090 81 D HN 0.178 nan 8.370 nan 0.000 0.476 82 Y N 1.650 121.861 120.300 -0.148 0.000 2.716 82 Y HA -0.153 4.396 4.550 -0.000 0.000 0.302 82 Y C 2.384 177.908 175.900 -0.626 0.000 1.160 82 Y CA 0.698 58.658 58.100 -0.234 0.000 1.362 82 Y CB 0.017 38.444 38.460 -0.055 0.000 0.988 82 Y HN 0.404 nan 8.280 nan 0.000 0.546 83 S N -1.556 113.736 115.700 -0.679 0.000 2.522 83 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 83 S C 1.919 176.292 174.600 -0.378 0.000 0.986 83 S CA 0.658 58.310 58.200 -0.912 0.000 0.929 83 S CB -0.981 61.864 63.200 -0.591 0.000 0.769 83 S HN 0.364 nan 8.310 nan 0.000 0.529 84 V N -0.684 119.083 119.914 -0.246 0.000 2.913 84 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 84 V C 1.867 177.901 176.094 -0.100 0.000 1.098 84 V CA 1.814 64.031 62.300 -0.138 0.000 1.121 84 V CB -1.698 30.056 31.823 -0.116 0.000 0.714 84 V HN 0.451 nan 8.190 nan 0.000 0.487 85 T N 1.019 115.503 114.554 -0.117 0.000 3.113 85 T HA 0.397 4.746 4.350 -0.000 0.000 0.256 85 T C 1.080 175.802 174.700 0.035 0.000 1.131 85 T CA 0.659 62.745 62.100 -0.024 0.000 1.074 85 T CB -0.364 68.524 68.868 0.033 0.000 0.944 85 T HN 0.829 nan 8.240 nan 0.000 0.516 86 A N 1.903 124.731 122.820 0.012 0.000 2.567 86 A HA 0.234 4.554 4.320 -0.000 0.000 0.240 86 A C 0.695 178.332 177.584 0.089 0.000 1.053 86 A CA 0.104 52.205 52.037 0.107 0.000 0.755 86 A CB -0.628 18.437 19.000 0.108 0.000 0.978 86 A HN 0.691 nan 8.150 nan 0.000 0.507 87 N N 0.283 119.048 118.700 0.109 0.000 2.815 87 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 87 N C -0.393 175.161 175.510 0.073 0.000 1.110 87 N CA 0.554 53.657 53.050 0.087 0.000 0.699 87 N CB -1.230 37.290 38.487 0.055 0.000 1.040 87 N HN 0.585 nan 8.380 nan 0.000 0.555 88 S N -0.153 115.598 115.700 0.084 0.000 2.610 88 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 88 S C 1.367 176.011 174.600 0.074 0.000 1.274 88 S CA -0.558 57.685 58.200 0.072 0.000 1.023 88 S CB 1.947 65.192 63.200 0.074 0.000 0.962 88 S HN 0.197 nan 8.310 nan 0.000 0.523 89 K N 0.258 120.693 120.400 0.059 0.000 2.098 89 K HA 0.222 4.542 4.320 -0.000 0.000 0.203 89 K C 0.033 176.672 176.600 0.064 0.000 1.051 89 K CA 0.587 56.907 56.287 0.055 0.000 0.957 89 K CB 0.058 32.581 32.500 0.038 0.000 0.738 89 K HN 0.393 nan 8.250 nan 0.000 0.447 90 L N 0.386 121.647 121.223 0.063 0.000 2.385 90 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 90 L C -1.569 175.342 176.870 0.068 0.000 0.990 90 L CA -0.820 54.060 54.840 0.067 0.000 0.821 90 L CB 2.072 44.161 42.059 0.051 0.000 1.279 90 L HN -0.257 nan 8.230 nan 0.000 0.412 91 V N 6.348 126.310 119.914 0.079 0.000 2.495 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 91 V C -0.129 175.994 176.094 0.049 0.000 1.031 91 V CA -0.398 61.940 62.300 0.064 0.000 0.871 91 V CB 1.705 33.572 31.823 0.074 0.000 0.988 91 V HN 0.615 nan 8.190 nan 0.000 0.432 92 I N 5.638 126.230 120.570 0.037 0.000 2.355 92 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 92 I C -0.634 175.499 176.117 0.026 0.000 0.999 92 I CA -0.466 60.854 61.300 0.033 0.000 1.163 92 I CB 1.570 39.587 38.000 0.030 0.000 1.316 92 I HN 0.331 nan 8.210 nan 0.000 0.454 93 I N 6.137 126.724 120.570 0.028 0.000 2.291 93 I HA 0.172 4.341 4.170 -0.000 0.000 0.290 93 I C 1.069 177.237 176.117 0.086 0.000 1.050 93 I CA -0.019 61.295 61.300 0.022 0.000 1.245 93 I CB 0.701 38.663 38.000 -0.063 0.000 1.405 93 I HN 0.646 nan 8.210 nan 0.000 0.478 94 T N 1.272 115.869 114.554 0.072 0.000 3.132 94 T HA 0.458 4.808 4.350 -0.000 0.000 0.274 94 T C 0.603 175.351 174.700 0.080 0.000 1.011 94 T CA -0.375 61.766 62.100 0.069 0.000 0.899 94 T CB 0.449 69.332 68.868 0.025 0.000 1.089 94 T HN 0.504 nan 8.240 nan 0.000 0.543 95 A N 0.471 123.366 122.820 0.125 0.000 2.316 95 A HA 0.894 5.214 4.320 -0.000 0.000 0.284 95 A C 0.895 178.564 177.584 0.142 0.000 1.115 95 A CA 0.183 52.289 52.037 0.116 0.000 0.812 95 A CB 0.034 19.114 19.000 0.132 0.000 1.064 95 A HN 1.354 nan 8.150 nan 0.000 0.489 96 G N -1.025 107.824 108.800 0.081 0.000 2.315 96 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 96 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 96 G C -0.146 174.768 174.900 0.023 0.000 1.289 96 G CA -0.108 45.033 45.100 0.069 0.000 0.996 96 G HN 2.051 nan 8.290 nan 0.000 0.487 97 A N -0.202 122.626 122.820 0.012 0.000 2.386 97 A HA 0.765 5.085 4.320 -0.000 0.000 0.248 97 A C 0.828 178.408 177.584 -0.006 0.000 1.082 97 A CA 0.963 52.998 52.037 -0.003 0.000 0.789 97 A CB 0.228 19.225 19.000 -0.006 0.000 1.025 97 A HN 1.516 nan 8.150 nan 0.000 0.490 98 R N 1.405 121.898 120.500 -0.012 0.000 2.892 98 R HA 0.539 4.879 4.340 -0.000 0.000 0.265 98 R C -0.780 175.514 176.300 -0.010 0.000 1.025 98 R CA -0.817 55.276 56.100 -0.011 0.000 0.982 98 R CB 0.790 31.080 30.300 -0.016 0.000 1.185 98 R HN 0.722 nan 8.270 nan 0.000 0.484 99 Q N 0.975 120.764 119.800 -0.019 0.000 2.428 99 Q HA 0.012 4.352 4.340 -0.000 0.000 0.276 99 Q C -0.440 175.556 176.000 -0.006 0.000 1.059 99 Q CA 0.550 56.340 55.803 -0.021 0.000 0.923 99 Q CB 0.728 29.421 28.738 -0.075 0.000 1.283 99 Q HN 0.429 nan 8.270 nan 0.000 0.447 100 Q N 0.810 120.618 119.800 0.013 0.000 2.205 100 Q HA 0.180 4.520 4.340 -0.000 0.000 0.249 100 Q C -0.743 175.285 176.000 0.046 0.000 0.948 100 Q CA -0.718 55.101 55.803 0.027 0.000 0.895 100 Q CB 1.037 29.793 28.738 0.031 0.000 1.249 100 Q HN 0.467 nan 8.270 nan 0.000 0.458 101 E N 0.309 120.541 120.200 0.054 0.000 3.131 101 E HA -0.189 4.161 4.350 -0.000 0.000 0.258 101 E C 0.631 177.309 176.600 0.130 0.000 0.901 101 E CA 1.079 57.533 56.400 0.090 0.000 0.964 101 E CB -0.081 29.660 29.700 0.068 0.000 0.903 101 E HN 0.914 nan 8.360 nan 0.000 0.537 102 G N 3.647 112.597 108.800 0.250 0.000 2.175 102 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 102 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 102 G C 0.171 175.202 174.900 0.218 0.000 0.979 102 G CA 0.812 46.054 45.100 0.236 0.000 0.663 102 G HN 0.631 nan 8.290 nan 0.000 0.533 103 E N 0.862 121.181 120.200 0.199 0.000 2.227 103 E HA 0.537 4.887 4.350 -0.000 0.000 0.282 103 E C 0.841 177.555 176.600 0.189 0.000 1.015 103 E CA 0.037 56.519 56.400 0.136 0.000 0.823 103 E CB 0.671 30.413 29.700 0.069 0.000 1.081 103 E HN 0.325 nan 8.360 nan 0.000 0.396 104 S N 3.573 119.368 115.700 0.159 0.000 2.573 104 S HA 0.035 4.505 4.470 -0.000 0.000 0.277 104 S C 0.992 175.640 174.600 0.079 0.000 1.346 104 S CA -0.030 58.264 58.200 0.155 0.000 1.034 104 S CB 0.865 64.124 63.200 0.098 0.000 0.879 104 S HN 0.719 nan 8.310 nan 0.000 0.528 105 R N 1.941 122.477 120.500 0.060 0.000 2.092 105 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 105 R C 2.117 178.429 176.300 0.020 0.000 1.119 105 R CA 1.534 57.649 56.100 0.025 0.000 0.970 105 R CB -0.497 29.818 30.300 0.026 0.000 0.864 105 R HN 0.661 nan 8.270 nan 0.000 0.440 106 L N 0.803 122.042 121.223 0.026 0.000 2.081 106 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 106 L C 1.494 178.363 176.870 -0.001 0.000 1.080 106 L CA 1.218 56.066 54.840 0.012 0.000 0.754 106 L CB -0.681 41.388 42.059 0.016 0.000 0.893 106 L HN 0.209 nan 8.230 nan 0.000 0.433 107 N N 0.225 118.929 118.700 0.006 0.000 2.348 107 N HA -0.149 4.590 4.740 -0.000 0.000 0.185 107 N C 1.727 177.230 175.510 -0.011 0.000 1.019 107 N CA 0.981 54.030 53.050 -0.001 0.000 0.880 107 N CB -0.261 38.231 38.487 0.009 0.000 0.965 107 N HN 0.345 nan 8.380 nan 0.000 0.437 108 L N -0.669 120.546 121.223 -0.014 0.000 2.478 108 L HA 0.042 4.381 4.340 -0.000 0.000 0.223 108 L C 2.049 178.892 176.870 -0.044 0.000 1.140 108 L CA 0.073 54.899 54.840 -0.024 0.000 0.842 108 L CB -0.355 41.690 42.059 -0.022 0.000 0.953 108 L HN 0.049 nan 8.230 nan 0.000 0.452 109 V N 0.592 120.477 119.914 -0.048 0.000 2.220 109 V HA -0.409 3.711 4.120 -0.000 0.000 0.250 109 V C 2.628 178.678 176.094 -0.073 0.000 1.056 109 V CA 2.569 64.827 62.300 -0.070 0.000 1.016 109 V CB -0.074 31.715 31.823 -0.058 0.000 0.639 109 V HN 0.534 nan 8.190 nan 0.000 0.446 110 Q N -0.128 119.640 119.800 -0.054 0.000 2.050 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 110 Q C 2.288 178.267 176.000 -0.035 0.000 0.980 110 Q CA 2.216 57.991 55.803 -0.047 0.000 0.840 110 Q CB -0.421 28.292 28.738 -0.042 0.000 0.898 110 Q HN 0.643 nan 8.270 nan 0.000 0.424 111 R N -0.389 120.093 120.500 -0.029 0.000 2.103 111 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 111 R C 1.947 178.244 176.300 -0.004 0.000 1.142 111 R CA 1.890 57.981 56.100 -0.015 0.000 0.960 111 R CB -0.350 29.942 30.300 -0.013 0.000 0.858 111 R HN 0.467 nan 8.270 nan 0.000 0.439 112 N N -0.707 117.968 118.700 -0.042 0.000 2.395 112 N HA -0.032 4.708 4.740 -0.000 0.000 0.175 112 N C 1.628 177.064 175.510 -0.123 0.000 1.029 112 N CA 0.191 53.199 53.050 -0.071 0.000 0.897 112 N CB 0.342 38.719 38.487 -0.184 0.000 0.991 112 N HN -0.062 nan 8.380 nan 0.000 0.441 113 V N 1.992 121.835 119.914 -0.119 0.000 2.255 113 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 113 V C 1.577 177.733 176.094 0.103 0.000 1.051 113 V CA 1.809 64.090 62.300 -0.031 0.000 1.018 113 V CB -0.649 31.159 31.823 -0.025 0.000 0.641 113 V HN 0.363 nan 8.190 nan 0.000 0.445 114 N N -0.293 118.446 118.700 0.066 0.000 2.192 114 N HA -0.178 4.561 4.740 -0.000 0.000 0.188 114 N C 1.790 177.392 175.510 0.153 0.000 1.013 114 N CA 1.384 54.489 53.050 0.091 0.000 0.863 114 N CB -0.208 38.305 38.487 0.044 0.000 0.990 114 N HN 0.440 nan 8.380 nan 0.000 0.430 115 I N 0.054 120.731 120.570 0.179 0.000 2.202 115 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 115 I C 1.462 177.823 176.117 0.407 0.000 1.091 115 I CA 0.936 62.392 61.300 0.259 0.000 1.368 115 I CB -0.129 38.017 38.000 0.244 0.000 1.058 115 I HN 0.055 nan 8.210 nan 0.000 0.410 116 F N 1.530 121.540 119.950 0.100 0.000 2.250 116 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 116 F C 2.341 178.182 175.800 0.067 0.000 1.077 116 F CA 1.247 59.296 58.000 0.080 0.000 1.348 116 F CB -0.717 38.322 39.000 0.064 0.000 1.040 116 F HN 0.007 nan 8.300 nan 0.000 0.509 117 K N -1.220 119.350 120.400 0.283 0.000 2.211 117 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 117 K C 2.050 178.729 176.600 0.132 0.000 1.050 117 K CA 1.270 57.666 56.287 0.180 0.000 0.945 117 K CB -0.454 32.151 32.500 0.174 0.000 0.732 117 K HN 0.309 nan 8.250 nan 0.000 0.451 118 F N 1.331 121.292 119.950 0.018 0.000 2.220 118 F HA 0.028 4.555 4.527 -0.000 0.000 0.290 118 F C 1.871 177.592 175.800 -0.131 0.000 1.080 118 F CA 0.657 58.637 58.000 -0.035 0.000 1.318 118 F CB -0.058 38.946 39.000 0.008 0.000 1.063 118 F HN -0.197 nan 8.300 nan 0.000 0.498 119 I N 0.676 121.218 120.570 -0.048 0.000 2.113 119 I HA -0.319 3.851 4.170 -0.000 0.000 0.238 119 I C 2.332 178.151 176.117 -0.496 0.000 1.070 119 I CA 1.079 62.199 61.300 -0.300 0.000 1.332 119 I CB -0.599 37.337 38.000 -0.107 0.000 1.044 119 I HN 0.151 nan 8.210 nan 0.000 0.402 120 I N 0.876 121.215 120.570 -0.385 0.000 2.208 120 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 120 I C -0.200 175.677 176.117 -0.400 0.000 1.097 120 I CA 1.969 63.032 61.300 -0.394 0.000 1.363 120 I CB -2.801 34.993 38.000 -0.343 0.000 1.051 120 I HN 0.162 nan 8.210 nan 0.000 0.413 121 P HA -0.069 nan 4.420 nan 0.000 0.220 121 P C 1.443 178.498 177.300 -0.408 0.000 1.148 121 P CA 1.196 64.085 63.100 -0.353 0.000 0.803 121 P CB -0.049 31.474 31.700 -0.296 0.000 0.782 122 N N -0.671 117.670 118.700 -0.599 0.000 2.250 122 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 122 N C 1.758 177.026 175.510 -0.404 0.000 1.017 122 N CA 1.173 53.828 53.050 -0.658 0.000 0.866 122 N CB -0.607 37.047 38.487 -1.388 0.000 0.985 122 N HN 0.084 nan 8.380 nan 0.000 0.429 123 V N 0.183 119.859 119.914 -0.396 0.000 2.323 123 V HA -0.037 4.083 4.120 -0.000 0.000 0.244 123 V C 2.100 178.154 176.094 -0.067 0.000 1.041 123 V CA 1.657 63.903 62.300 -0.090 0.000 1.025 123 V CB -0.947 30.854 31.823 -0.038 0.000 0.656 123 V HN 0.090 nan 8.190 nan 0.000 0.451 124 V N 0.151 119.951 119.914 -0.190 0.000 3.383 124 V HA -0.023 4.097 4.120 -0.000 0.000 0.272 124 V C 2.146 178.188 176.094 -0.085 0.000 1.181 124 V CA 2.308 64.529 62.300 -0.132 0.000 1.171 124 V CB -1.022 30.588 31.823 -0.356 0.000 0.800 124 V HN 0.773 nan 8.190 nan 0.000 0.515 125 K N -1.284 119.028 120.400 -0.147 0.000 2.329 125 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 125 K C 1.662 178.088 176.600 -0.290 0.000 1.085 125 K CA 0.604 56.742 56.287 -0.249 0.000 0.961 125 K CB -0.016 32.261 32.500 -0.371 0.000 0.971 125 K HN 0.529 nan 8.250 nan 0.000 0.502 126 Y N 0.656 120.930 120.300 -0.044 0.000 2.517 126 Y HA 0.174 4.724 4.550 -0.000 0.000 0.281 126 Y C 0.400 176.307 175.900 0.011 0.000 1.125 126 Y CA 0.122 58.220 58.100 -0.005 0.000 1.283 126 Y CB 1.038 39.515 38.460 0.029 0.000 1.042 126 Y HN -0.115 nan 8.280 nan 0.000 0.547 127 S N 0.882 116.665 115.700 0.139 0.000 2.060 127 S HA 0.199 4.669 4.470 -0.000 0.000 0.156 127 S C -2.191 172.446 174.600 0.062 0.000 1.690 127 S CA -0.935 57.329 58.200 0.107 0.000 1.238 127 S CB 0.580 63.867 63.200 0.145 0.000 1.150 127 S HN 0.048 nan 8.310 nan 0.000 0.437 128 P HA -0.059 nan 4.420 nan 0.000 0.228 128 P C 0.307 177.387 177.300 -0.366 0.000 1.151 128 P CA 1.147 64.127 63.100 -0.200 0.000 0.770 128 P CB -0.098 31.350 31.700 -0.421 0.000 0.786 129 H N -2.205 116.832 119.070 -0.054 0.000 2.652 129 H HA 0.142 4.698 4.556 -0.000 0.000 0.274 129 H C 1.109 176.342 175.328 -0.159 0.000 1.021 129 H CA -0.570 55.384 56.048 -0.156 0.000 1.187 129 H CB -0.205 29.507 29.762 -0.084 0.000 1.505 129 H HN 0.221 nan 8.280 nan 0.000 0.530 130 C N 0.382 119.699 119.300 0.028 0.000 2.563 130 C HA 0.446 4.906 4.460 -0.000 0.000 0.358 130 C C 0.349 175.386 174.990 0.079 0.000 1.336 130 C CA -1.215 57.857 59.018 0.090 0.000 2.454 130 C CB 0.824 28.663 27.740 0.166 0.000 2.448 130 C HN 0.183 nan 8.230 nan 0.000 0.670 131 K N 0.838 121.306 120.400 0.113 0.000 2.143 131 K HA 0.676 4.996 4.320 -0.000 0.000 0.272 131 K C -0.627 176.089 176.600 0.193 0.000 1.001 131 K CA -0.041 56.335 56.287 0.149 0.000 0.915 131 K CB 0.776 33.333 32.500 0.093 0.000 1.047 131 K HN 0.667 nan 8.250 nan 0.000 0.458 132 L N 3.323 124.679 121.223 0.222 0.000 2.287 132 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 132 L C -0.643 176.299 176.870 0.120 0.000 1.022 132 L CA -0.639 54.291 54.840 0.150 0.000 0.814 132 L CB 0.945 43.078 42.059 0.122 0.000 1.217 132 L HN 0.337 nan 8.230 nan 0.000 0.420 133 L N 4.847 126.122 121.223 0.086 0.000 2.276 133 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 133 L C -0.705 176.214 176.870 0.082 0.000 1.024 133 L CA -0.581 54.306 54.840 0.078 0.000 0.826 133 L CB 1.661 43.751 42.059 0.052 0.000 1.211 133 L HN 0.319 nan 8.230 nan 0.000 0.422 134 V N 5.887 125.868 119.914 0.113 0.000 2.509 134 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 134 V C 0.704 176.871 176.094 0.123 0.000 1.047 134 V CA -0.237 62.156 62.300 0.155 0.000 0.952 134 V CB 1.704 33.667 31.823 0.234 0.000 0.988 134 V HN 0.707 nan 8.190 nan 0.000 0.469 135 V N 1.677 121.668 119.914 0.128 0.000 3.251 135 V HA 0.084 4.204 4.120 -0.000 0.000 0.239 135 V C 1.021 177.162 176.094 0.078 0.000 1.332 135 V CA 0.155 62.495 62.300 0.066 0.000 1.224 135 V CB 0.434 32.280 31.823 0.037 0.000 1.004 135 V HN 0.777 nan 8.190 nan 0.000 0.464 136 S N 2.499 118.285 115.700 0.143 0.000 2.599 136 S HA -0.004 4.466 4.470 -0.000 0.000 0.303 136 S C 0.245 174.874 174.600 0.048 0.000 1.267 136 S CA 0.403 58.674 58.200 0.119 0.000 1.055 136 S CB -0.127 63.211 63.200 0.229 0.000 0.790 136 S HN 0.459 nan 8.310 nan 0.000 0.500 137 N N 3.107 121.821 118.700 0.025 0.000 2.515 137 N HA 0.343 5.083 4.740 -0.000 0.000 0.279 137 N C -2.679 172.813 175.510 -0.031 0.000 1.164 137 N CA -1.610 51.453 53.050 0.022 0.000 0.982 137 N CB 0.784 39.300 38.487 0.048 0.000 1.170 137 N HN 0.272 nan 8.380 nan 0.000 0.474 138 P HA 0.043 nan 4.420 nan 0.000 0.287 138 P C 1.061 178.395 177.300 0.056 0.000 1.294 138 P CA -0.212 62.916 63.100 0.046 0.000 0.776 138 P CB 1.021 32.744 31.700 0.039 0.000 0.889 139 V N 3.443 123.419 119.914 0.103 0.000 2.380 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 139 V C 1.512 177.678 176.094 0.119 0.000 1.063 139 V CA 2.212 64.567 62.300 0.092 0.000 1.055 139 V CB -0.665 31.191 31.823 0.055 0.000 0.657 139 V HN 0.447 nan 8.190 nan 0.000 0.455 140 D N -0.349 120.137 120.400 0.143 0.000 2.123 140 D HA -0.073 4.566 4.640 -0.000 0.000 0.200 140 D C 1.997 178.406 176.300 0.182 0.000 0.976 140 D CA 1.760 55.875 54.000 0.191 0.000 0.831 140 D CB -0.032 40.876 40.800 0.180 0.000 0.974 140 D HN 0.508 nan 8.370 nan 0.000 0.469 141 I N 0.727 121.363 120.570 0.111 0.000 2.353 141 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 141 I C 2.397 178.565 176.117 0.084 0.000 1.119 141 I CA 0.486 61.837 61.300 0.085 0.000 1.417 141 I CB 0.009 38.024 38.000 0.025 0.000 1.078 141 I HN -0.083 nan 8.210 nan 0.000 0.421 142 L N -0.076 121.149 121.223 0.003 0.000 2.275 142 L HA -0.161 4.178 4.340 -0.000 0.000 0.215 142 L C 2.417 179.353 176.870 0.111 0.000 1.119 142 L CA 1.133 55.920 54.840 -0.088 0.000 0.790 142 L CB -0.845 41.020 42.059 -0.323 0.000 0.919 142 L HN 0.302 nan 8.230 nan 0.000 0.443 143 T N -1.260 113.353 114.554 0.099 0.000 2.732 143 T HA -0.244 4.106 4.350 -0.000 0.000 0.261 143 T C 1.689 176.246 174.700 -0.237 0.000 1.040 143 T CA 1.235 63.377 62.100 0.070 0.000 1.145 143 T CB -0.429 68.553 68.868 0.190 0.000 0.866 143 T HN 0.325 nan 8.240 nan 0.000 0.427 144 Y N 2.094 121.963 120.300 -0.717 0.000 2.139 144 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 144 Y C 2.203 177.974 175.900 -0.214 0.000 1.179 144 Y CA 1.113 58.681 58.100 -0.887 0.000 1.161 144 Y CB -0.654 37.535 38.460 -0.452 0.000 0.970 144 Y HN -0.025 nan 8.280 nan 0.000 0.511 145 V N 0.467 120.395 119.914 0.024 0.000 2.270 145 V HA -0.329 3.790 4.120 -0.000 0.000 0.245 145 V C 2.739 178.764 176.094 -0.116 0.000 1.043 145 V CA 1.856 64.179 62.300 0.038 0.000 1.014 145 V CB -1.606 30.361 31.823 0.240 0.000 0.645 145 V HN 0.600 nan 8.190 nan 0.000 0.447 146 A N -0.925 121.938 122.820 0.071 0.000 1.958 146 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 146 A C 1.965 179.477 177.584 -0.121 0.000 1.178 146 A CA 2.332 54.362 52.037 -0.012 0.000 0.642 146 A CB -0.972 18.074 19.000 0.077 0.000 0.816 146 A HN 0.794 nan 8.150 nan 0.000 0.453 147 W N 0.537 121.644 121.300 -0.322 0.000 2.467 147 W HA -0.022 4.638 4.660 -0.000 0.000 0.275 147 W C 1.887 178.191 176.519 -0.359 0.000 1.239 147 W CA 1.526 58.713 57.345 -0.263 0.000 1.266 147 W CB 0.149 29.497 29.460 -0.188 0.000 1.112 147 W HN 0.138 nan 8.180 nan 0.000 0.576 148 K N 0.035 120.033 120.400 -0.670 0.000 2.099 148 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 148 K C 1.982 178.095 176.600 -0.812 0.000 1.047 148 K CA 1.379 57.095 56.287 -0.951 0.000 0.963 148 K CB -0.771 31.003 32.500 -1.210 0.000 0.759 148 K HN 0.239 nan 8.250 nan 0.000 0.451 149 I N 1.955 122.066 120.570 -0.765 0.000 2.264 149 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 149 I C 2.578 178.447 176.117 -0.413 0.000 1.111 149 I CA 1.589 62.583 61.300 -0.509 0.000 1.382 149 I CB -0.297 37.508 38.000 -0.324 0.000 1.060 149 I HN 0.170 nan 8.210 nan 0.000 0.418 150 S N 0.194 115.626 115.700 -0.447 0.000 2.425 150 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 150 S C 1.904 176.300 174.600 -0.340 0.000 1.024 150 S CA 0.578 58.476 58.200 -0.504 0.000 0.951 150 S CB 0.037 62.758 63.200 -0.799 0.000 0.796 150 S HN 0.572 nan 8.310 nan 0.000 0.498 151 G N 0.752 109.360 108.800 -0.319 0.000 2.175 151 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 151 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 151 G C 0.111 175.040 174.900 0.048 0.000 0.979 151 G CA 0.289 45.262 45.100 -0.211 0.000 0.663 151 G HN 0.591 nan 8.290 nan 0.000 0.533 152 F N 1.808 121.718 119.950 -0.067 0.000 2.539 152 F HA 0.233 4.760 4.527 -0.000 0.000 0.340 152 F C -0.579 175.336 175.800 0.192 0.000 1.185 152 F CA -1.457 56.582 58.000 0.064 0.000 1.333 152 F CB 0.531 39.599 39.000 0.114 0.000 1.152 152 F HN -0.007 nan 8.300 nan 0.000 0.602 153 P HA 0.033 nan 4.420 nan 0.000 0.271 153 P C -0.525 177.005 177.300 0.384 0.000 1.218 153 P CA -0.340 62.948 63.100 0.314 0.000 0.780 153 P CB 0.874 32.661 31.700 0.145 0.000 0.901 154 K N 2.506 123.122 120.400 0.360 0.000 2.152 154 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 154 K C 1.406 178.027 176.600 0.035 0.000 1.048 154 K CA 1.769 58.082 56.287 0.044 0.000 0.933 154 K CB -0.792 31.517 32.500 -0.320 0.000 0.721 154 K HN 0.350 nan 8.250 nan 0.000 0.447 155 N N 1.466 120.199 118.700 0.056 0.000 2.364 155 N HA -0.201 4.539 4.740 -0.000 0.000 0.183 155 N C 1.120 176.674 175.510 0.072 0.000 1.022 155 N CA 1.019 54.090 53.050 0.036 0.000 0.883 155 N CB -0.183 38.319 38.487 0.024 0.000 0.965 155 N HN 0.360 nan 8.380 nan 0.000 0.438 156 R N 0.324 120.900 120.500 0.126 0.000 2.334 156 R HA 0.247 4.587 4.340 -0.000 0.000 0.216 156 R C -0.307 176.152 176.300 0.264 0.000 0.905 156 R CA -0.026 56.167 56.100 0.155 0.000 1.064 156 R CB 0.805 31.153 30.300 0.079 0.000 1.046 156 R HN 0.041 nan 8.270 nan 0.000 0.508 157 V N 2.494 122.565 119.914 0.261 0.000 2.304 157 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 157 V C -0.371 175.862 176.094 0.232 0.000 1.018 157 V CA -0.610 61.856 62.300 0.277 0.000 0.814 157 V CB 1.216 33.253 31.823 0.357 0.000 1.021 157 V HN 0.052 nan 8.190 nan 0.000 0.440 158 I N 3.495 124.173 120.570 0.181 0.000 2.441 158 I HA 0.714 4.884 4.170 -0.000 0.000 0.295 158 I C 0.884 177.093 176.117 0.153 0.000 0.994 158 I CA -0.030 61.356 61.300 0.144 0.000 1.144 158 I CB 1.895 39.949 38.000 0.090 0.000 1.314 158 I HN 0.607 nan 8.210 nan 0.000 0.445 159 G N 2.017 110.916 108.800 0.164 0.000 2.371 159 G HA2 0.384 4.343 3.960 -0.000 0.000 0.326 159 G HA3 0.384 4.343 3.960 -0.000 0.000 0.326 159 G C 0.756 175.700 174.900 0.073 0.000 1.127 159 G CA -0.235 44.947 45.100 0.137 0.000 0.885 159 G HN 0.710 nan 8.290 nan 0.000 0.477 160 S N 1.414 117.133 115.700 0.032 0.000 2.469 160 S HA 0.080 4.550 4.470 -0.000 0.000 0.238 160 S C 2.098 176.678 174.600 -0.034 0.000 0.998 160 S CA 0.897 59.087 58.200 -0.017 0.000 0.957 160 S CB -0.740 62.430 63.200 -0.049 0.000 0.764 160 S HN 1.976 nan 8.310 nan 0.000 0.514 161 G N 1.095 109.886 108.800 -0.015 0.000 2.672 161 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.356 161 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.356 161 G C 0.916 175.826 174.900 0.016 0.000 1.312 161 G CA 0.746 45.863 45.100 0.028 0.000 0.980 161 G HN 0.786 nan 8.290 nan 0.000 0.540 162 C N 0.796 120.154 119.300 0.097 0.000 2.754 162 C HA 0.275 4.735 4.460 -0.000 0.000 0.276 162 C C 2.370 177.416 174.990 0.094 0.000 1.264 162 C CA 0.311 59.409 59.018 0.134 0.000 1.700 162 C CB -1.591 26.222 27.740 0.121 0.000 1.885 162 C HN 0.699 nan 8.230 nan 0.000 0.607 163 N N 1.734 120.479 118.700 0.074 0.000 2.060 163 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 163 N C 1.549 177.090 175.510 0.051 0.000 1.028 163 N CA 1.403 54.491 53.050 0.064 0.000 0.861 163 N CB -0.245 38.279 38.487 0.061 0.000 1.029 163 N HN 0.393 nan 8.380 nan 0.000 0.428 164 L N 0.593 121.844 121.223 0.047 0.000 2.093 164 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 164 L C 1.103 178.047 176.870 0.124 0.000 1.085 164 L CA 1.817 56.703 54.840 0.075 0.000 0.755 164 L CB -0.895 41.204 42.059 0.068 0.000 0.904 164 L HN 0.156 nan 8.230 nan 0.000 0.435 165 D N -1.156 119.343 120.400 0.165 0.000 2.117 165 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 165 D C 2.229 178.616 176.300 0.146 0.000 0.982 165 D CA 1.504 55.609 54.000 0.175 0.000 0.828 165 D CB -0.094 40.813 40.800 0.178 0.000 0.967 165 D HN 0.261 nan 8.370 nan 0.000 0.464 166 S N 0.098 115.840 115.700 0.071 0.000 2.368 166 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 166 S C 2.122 176.763 174.600 0.068 0.000 1.030 166 S CA 0.973 59.181 58.200 0.015 0.000 0.999 166 S CB -0.381 62.718 63.200 -0.168 0.000 0.844 166 S HN 0.362 nan 8.310 nan 0.000 0.459 167 A N 1.870 124.725 122.820 0.058 0.000 1.940 167 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 167 A C 2.154 179.813 177.584 0.125 0.000 1.176 167 A CA 1.488 53.567 52.037 0.070 0.000 0.631 167 A CB -0.432 18.602 19.000 0.056 0.000 0.814 167 A HN 0.461 nan 8.150 nan 0.000 0.446 168 R N -2.195 118.401 120.500 0.160 0.000 2.062 168 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 168 R C 2.022 178.464 176.300 0.236 0.000 1.128 168 R CA 1.327 57.550 56.100 0.205 0.000 0.960 168 R CB -0.527 29.887 30.300 0.191 0.000 0.855 168 R HN 0.543 nan 8.270 nan 0.000 0.432 169 F N 1.945 121.949 119.950 0.090 0.000 2.120 169 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 169 F C 2.194 178.034 175.800 0.067 0.000 1.095 169 F CA 1.658 59.703 58.000 0.076 0.000 1.249 169 F CB 0.115 39.129 39.000 0.023 0.000 0.995 169 F HN -0.139 nan 8.300 nan 0.000 0.480 170 R N -1.671 118.896 120.500 0.111 0.000 2.153 170 R HA -0.163 4.177 4.340 -0.000 0.000 0.218 170 R C 2.032 178.326 176.300 -0.010 0.000 1.072 170 R CA 1.210 57.319 56.100 0.013 0.000 0.990 170 R CB -0.764 29.556 30.300 0.033 0.000 0.889 170 R HN 0.410 nan 8.270 nan 0.000 0.452 171 Y N 1.544 121.802 120.300 -0.070 0.000 2.181 171 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 171 Y C 1.694 177.531 175.900 -0.106 0.000 1.146 171 Y CA 1.357 59.403 58.100 -0.091 0.000 1.164 171 Y CB -0.184 38.240 38.460 -0.059 0.000 0.982 171 Y HN -0.075 nan 8.280 nan 0.000 0.515 172 L N -0.680 120.371 121.223 -0.286 0.000 2.131 172 L HA -0.163 4.176 4.340 -0.000 0.000 0.206 172 L C 2.701 179.372 176.870 -0.332 0.000 1.087 172 L CA 1.267 55.872 54.840 -0.391 0.000 0.767 172 L CB -0.476 41.454 42.059 -0.215 0.000 0.917 172 L HN 0.298 nan 8.230 nan 0.000 0.441 173 M N 0.028 119.468 119.600 -0.266 0.000 2.080 173 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 173 M C 2.078 178.337 176.300 -0.068 0.000 1.068 173 M CA 2.299 57.554 55.300 -0.075 0.000 1.109 173 M CB -0.444 32.096 32.600 -0.100 0.000 1.342 173 M HN 0.291 nan 8.290 nan 0.000 0.405 174 G N -0.466 108.243 108.800 -0.151 0.000 2.422 174 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 174 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 174 G C 1.307 176.094 174.900 -0.188 0.000 1.140 174 G CA 0.485 45.500 45.100 -0.141 0.000 0.775 174 G HN 0.458 nan 8.290 nan 0.000 0.545 175 E N 0.552 120.555 120.200 -0.328 0.000 2.150 175 E HA -0.046 4.303 4.350 -0.000 0.000 0.193 175 E C 2.658 179.136 176.600 -0.203 0.000 0.985 175 E CA 0.405 56.623 56.400 -0.303 0.000 0.814 175 E CB -0.157 29.272 29.700 -0.452 0.000 0.752 175 E HN 0.391 nan 8.360 nan 0.000 0.466 176 R N -0.050 120.334 120.500 -0.193 0.000 2.073 176 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 176 R C 1.936 178.206 176.300 -0.050 0.000 1.120 176 R CA 0.713 56.720 56.100 -0.155 0.000 0.967 176 R CB -0.064 30.095 30.300 -0.235 0.000 0.862 176 R HN 0.080 nan 8.270 nan 0.000 0.436 177 L N -0.652 120.569 121.223 -0.003 0.000 2.509 177 L HA 0.195 4.535 4.340 -0.000 0.000 0.222 177 L C 1.194 178.061 176.870 -0.006 0.000 1.123 177 L CA 1.030 55.886 54.840 0.027 0.000 0.856 177 L CB -0.489 41.602 42.059 0.053 0.000 0.985 177 L HN 0.451 nan 8.230 nan 0.000 0.456 178 G N -0.217 108.563 108.800 -0.034 0.000 2.198 178 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 178 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 178 G C 0.139 175.033 174.900 -0.010 0.000 1.025 178 G CA 0.423 45.507 45.100 -0.028 0.000 0.769 178 G HN 0.176 nan 8.290 nan 0.000 0.507 179 V N 0.382 120.288 119.914 -0.013 0.000 2.864 179 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 179 V C 0.784 176.893 176.094 0.025 0.000 1.073 179 V CA -1.343 60.966 62.300 0.016 0.000 0.956 179 V CB 1.900 33.727 31.823 0.008 0.000 1.023 179 V HN 0.432 nan 8.190 nan 0.000 0.435 180 H N 2.006 121.065 119.070 -0.019 0.000 2.948 180 H HA 0.080 4.636 4.556 -0.000 0.000 0.351 180 H C 1.200 176.511 175.328 -0.027 0.000 1.079 180 H CA 0.660 56.704 56.048 -0.008 0.000 1.407 180 H CB 1.743 31.504 29.762 -0.001 0.000 1.373 180 H HN 0.831 nan 8.280 nan 0.000 0.605 181 A N 5.319 128.079 122.820 -0.101 0.000 1.978 181 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 181 A C 2.349 179.975 177.584 0.069 0.000 1.170 181 A CA 0.879 52.908 52.037 -0.014 0.000 0.636 181 A CB -0.305 18.688 19.000 -0.012 0.000 0.810 181 A HN 0.603 nan 8.150 nan 0.000 0.448 182 L N -0.048 121.360 121.223 0.308 0.000 2.189 182 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 182 L C 1.914 178.772 176.870 -0.019 0.000 1.097 182 L CA 2.103 57.037 54.840 0.157 0.000 0.764 182 L CB -0.749 41.384 42.059 0.123 0.000 0.900 182 L HN 0.341 nan 8.230 nan 0.000 0.436 183 S N -2.658 113.011 115.700 -0.051 0.000 2.568 183 S HA 0.135 4.604 4.470 -0.000 0.000 0.232 183 S C 0.417 174.796 174.600 -0.369 0.000 0.975 183 S CA -0.419 57.672 58.200 -0.180 0.000 0.949 183 S CB 0.018 63.194 63.200 -0.040 0.000 0.829 183 S HN 0.257 nan 8.310 nan 0.000 0.479 184 C N 3.709 122.788 119.300 -0.368 0.000 2.281 184 C HA 0.528 4.988 4.460 -0.000 0.000 0.323 184 C C -0.058 174.751 174.990 -0.302 0.000 1.270 184 C CA -0.866 57.995 59.018 -0.263 0.000 1.559 184 C CB -0.508 27.166 27.740 -0.108 0.000 2.239 184 C HN 0.491 nan 8.230 nan 0.000 0.488 185 H N 1.235 120.343 119.070 0.062 0.000 2.529 185 H HA 0.775 5.331 4.556 -0.000 0.000 0.348 185 H C 0.261 175.655 175.328 0.110 0.000 1.152 185 H CA -0.041 56.044 56.048 0.062 0.000 1.202 185 H CB 2.145 31.976 29.762 0.116 0.000 1.562 185 H HN 0.963 nan 8.280 nan 0.000 0.515 186 G N 1.200 110.108 108.800 0.179 0.000 2.402 186 G HA2 0.217 4.177 3.960 -0.000 0.000 0.301 186 G HA3 0.217 4.177 3.960 -0.000 0.000 0.301 186 G C -2.290 172.545 174.900 -0.108 0.000 1.615 186 G CA -1.017 44.207 45.100 0.206 0.000 0.889 186 G HN 0.379 nan 8.290 nan 0.000 0.647 187 W N 1.352 122.541 121.300 -0.186 0.000 2.587 187 W HA 0.727 5.387 4.660 -0.000 0.000 0.324 187 W C -0.362 175.901 176.519 -0.427 0.000 1.040 187 W CA -0.911 56.299 57.345 -0.224 0.000 1.222 187 W CB 1.897 31.270 29.460 -0.146 0.000 1.381 187 W HN 0.260 nan 8.180 nan 0.000 0.483 188 I N 5.018 125.476 120.570 -0.187 0.000 2.339 188 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 188 I C -0.427 175.646 176.117 -0.074 0.000 0.994 188 I CA -1.128 60.013 61.300 -0.266 0.000 1.191 188 I CB 0.810 38.671 38.000 -0.233 0.000 1.343 188 I HN 0.159 nan 8.210 nan 0.000 0.458 189 L N 4.153 125.305 121.223 -0.118 0.000 2.286 189 L HA 0.932 5.272 4.340 -0.000 0.000 0.265 189 L C 0.748 177.584 176.870 -0.056 0.000 1.012 189 L CA 0.125 54.920 54.840 -0.075 0.000 0.818 189 L CB 1.314 43.289 42.059 -0.141 0.000 1.337 189 L HN 0.863 nan 8.230 nan 0.000 0.438 190 G N 0.717 109.489 108.800 -0.046 0.000 2.488 190 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 190 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 190 G C -0.185 174.744 174.900 0.049 0.000 1.209 190 G CA 0.088 45.182 45.100 -0.011 0.000 0.929 190 G HN 0.832 nan 8.290 nan 0.000 0.578 191 E N 0.557 120.798 120.200 0.068 0.000 2.373 191 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 191 E C 0.044 176.720 176.600 0.126 0.000 1.032 191 E CA -0.245 56.216 56.400 0.102 0.000 0.889 191 E CB 0.423 30.174 29.700 0.086 0.000 0.984 191 E HN 0.677 nan 8.360 nan 0.000 0.425 192 H N 3.268 122.378 119.070 0.067 0.000 3.291 192 H HA 0.355 4.911 4.556 -0.000 0.000 0.256 192 H C -0.054 175.315 175.328 0.070 0.000 1.315 192 H CA 1.237 57.325 56.048 0.066 0.000 1.521 192 H CB -0.367 29.432 29.762 0.063 0.000 1.621 192 H HN 0.693 nan 8.280 nan 0.000 0.498 193 G N 3.312 111.996 108.800 -0.192 0.000 2.368 193 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.269 193 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.269 193 G C 0.016 174.909 174.900 -0.013 0.000 1.291 193 G CA -0.111 44.906 45.100 -0.140 0.000 0.903 193 G HN 0.363 nan 8.290 nan 0.000 0.483 194 D N 0.443 120.860 120.400 0.029 0.000 2.158 194 D HA -0.071 4.568 4.640 -0.000 0.000 0.197 194 D C 2.428 178.761 176.300 0.055 0.000 0.995 194 D CA 2.112 56.133 54.000 0.035 0.000 0.846 194 D CB -0.136 40.684 40.800 0.034 0.000 0.941 194 D HN 0.585 nan 8.370 nan 0.000 0.456 195 S N -0.312 115.431 115.700 0.072 0.000 2.552 195 S HA 0.178 4.647 4.470 -0.000 0.000 0.246 195 S C 0.420 175.083 174.600 0.104 0.000 1.019 195 S CA -0.617 57.643 58.200 0.101 0.000 1.045 195 S CB -0.396 62.862 63.200 0.097 0.000 0.784 195 S HN 0.099 nan 8.310 nan 0.000 0.453 196 S N 0.985 116.754 115.700 0.115 0.000 2.560 196 S HA 0.412 4.882 4.470 -0.000 0.000 0.284 196 S C 0.045 174.647 174.600 0.004 0.000 1.327 196 S CA -0.604 57.646 58.200 0.083 0.000 1.055 196 S CB 0.616 63.894 63.200 0.130 0.000 0.868 196 S HN 0.314 nan 8.310 nan 0.000 0.506 197 V N 4.852 124.695 119.914 -0.118 0.000 2.370 197 V HA 0.496 4.616 4.120 -0.000 0.000 0.279 197 V C -2.084 173.721 176.094 -0.481 0.000 1.029 197 V CA -1.878 60.268 62.300 -0.256 0.000 0.870 197 V CB 1.093 32.828 31.823 -0.146 0.000 0.984 197 V HN 0.849 nan 8.190 nan 0.000 0.451 198 P HA 0.315 nan 4.420 nan 0.000 0.296 198 P C -0.744 176.005 177.300 -0.918 0.000 1.306 198 P CA -0.423 62.034 63.100 -1.072 0.000 0.818 198 P CB 1.858 32.566 31.700 -1.652 0.000 0.969 199 V N 4.812 124.338 119.914 -0.646 0.000 2.304 199 V HA 0.107 4.227 4.120 -0.000 0.000 0.262 199 V C 0.886 176.804 176.094 -0.293 0.000 1.061 199 V CA -0.117 61.972 62.300 -0.351 0.000 0.872 199 V CB -0.313 31.417 31.823 -0.156 0.000 1.077 199 V HN 0.632 nan 8.190 nan 0.000 0.480 200 W N 1.977 123.264 121.300 -0.021 0.000 2.476 200 W HA -0.105 4.555 4.660 -0.000 0.000 0.281 200 W C 2.613 179.142 176.519 0.017 0.000 1.230 200 W CA 0.934 58.288 57.345 0.014 0.000 1.287 200 W CB -0.208 29.264 29.460 0.020 0.000 1.108 200 W HN 0.672 nan 8.180 nan 0.000 0.567 201 S N -0.171 115.661 115.700 0.220 0.000 2.469 201 S HA -0.012 4.458 4.470 -0.000 0.000 0.238 201 S C 1.647 176.308 174.600 0.101 0.000 0.998 201 S CA 1.269 59.556 58.200 0.145 0.000 0.957 201 S CB -0.518 62.743 63.200 0.103 0.000 0.764 201 S HN 0.176 nan 8.310 nan 0.000 0.514 202 G N 0.969 109.827 108.800 0.095 0.000 3.735 202 G HA2 0.456 4.416 3.960 -0.000 0.000 0.283 202 G HA3 0.456 4.416 3.960 -0.000 0.000 0.283 202 G C 0.101 175.097 174.900 0.160 0.000 1.007 202 G CA -0.675 44.484 45.100 0.098 0.000 0.821 202 G HN 0.473 nan 8.290 nan 0.000 0.505 203 M N 1.955 121.653 119.600 0.163 0.000 2.250 203 M HA 0.411 4.891 4.480 -0.000 0.000 0.344 203 M C -0.160 176.218 176.300 0.130 0.000 1.150 203 M CA -0.387 55.025 55.300 0.187 0.000 1.147 203 M CB 0.992 33.709 32.600 0.196 0.000 1.498 203 M HN 0.274 nan 8.290 nan 0.000 0.461 204 N N 0.192 118.982 118.700 0.149 0.000 3.265 204 N HA 0.458 5.197 4.740 -0.000 0.000 0.235 204 N C -2.311 173.283 175.510 0.140 0.000 1.343 204 N CA -0.677 52.446 53.050 0.121 0.000 0.904 204 N CB 1.544 40.112 38.487 0.135 0.000 1.492 204 N HN 0.490 nan 8.380 nan 0.000 0.504 205 V N 0.512 120.483 119.914 0.095 0.000 2.680 205 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 205 V C 0.996 177.156 176.094 0.110 0.000 1.052 205 V CA -0.043 62.309 62.300 0.085 0.000 0.908 205 V CB 1.002 32.842 31.823 0.028 0.000 1.001 205 V HN 1.208 nan 8.190 nan 0.000 0.431 206 A N 3.658 126.562 122.820 0.140 0.000 2.715 206 A HA -0.059 4.261 4.320 -0.000 0.000 0.301 206 A C 1.795 179.436 177.584 0.094 0.000 1.515 206 A CA 1.620 53.725 52.037 0.113 0.000 0.816 206 A CB -1.605 17.437 19.000 0.069 0.000 1.004 206 A HN 2.720 nan 8.150 nan 0.000 0.483 207 G N -3.217 105.651 108.800 0.113 0.000 2.168 207 G HA2 0.026 3.985 3.960 -0.000 0.000 0.263 207 G HA3 0.026 3.985 3.960 -0.000 0.000 0.263 207 G C 1.018 175.951 174.900 0.055 0.000 0.977 207 G CA 0.954 46.097 45.100 0.071 0.000 0.659 207 G HN 2.483 nan 8.290 nan 0.000 0.533 208 V N 0.308 120.256 119.914 0.056 0.000 2.364 208 V HA 0.792 4.912 4.120 -0.000 0.000 0.272 208 V C 0.662 176.780 176.094 0.039 0.000 1.036 208 V CA 0.065 62.389 62.300 0.040 0.000 0.880 208 V CB 1.234 33.076 31.823 0.031 0.000 0.991 208 V HN 1.479 nan 8.190 nan 0.000 0.460 209 S N 6.042 121.764 115.700 0.036 0.000 2.515 209 S HA 0.173 4.643 4.470 -0.000 0.000 0.285 209 S C 0.755 175.366 174.600 0.018 0.000 1.265 209 S CA -0.377 57.846 58.200 0.037 0.000 1.079 209 S CB 0.639 63.861 63.200 0.038 0.000 0.877 209 S HN 0.821 nan 8.310 nan 0.000 0.493 210 L N 4.038 125.259 121.223 -0.003 0.000 2.456 210 L HA 0.120 4.460 4.340 -0.000 0.000 0.224 210 L C 2.321 179.166 176.870 -0.041 0.000 1.148 210 L CA 1.624 56.423 54.840 -0.068 0.000 0.825 210 L CB -0.719 41.227 42.059 -0.190 0.000 0.937 210 L HN 0.866 nan 8.230 nan 0.000 0.450 211 K N -1.765 118.641 120.400 0.010 0.000 2.335 211 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 211 K C 1.759 178.375 176.600 0.027 0.000 1.058 211 K CA 0.537 56.842 56.287 0.030 0.000 0.988 211 K CB 0.129 32.671 32.500 0.069 0.000 0.880 211 K HN 0.009 nan 8.250 nan 0.000 0.513 212 T N 1.166 115.736 114.554 0.027 0.000 2.962 212 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 212 T C 1.252 175.967 174.700 0.024 0.000 1.088 212 T CA 0.851 62.964 62.100 0.022 0.000 1.127 212 T CB 0.015 68.896 68.868 0.022 0.000 0.883 212 T HN 0.108 nan 8.240 nan 0.000 0.493 213 L N -0.443 120.801 121.223 0.035 0.000 2.408 213 L HA 0.336 4.676 4.340 -0.000 0.000 0.215 213 L C 0.335 177.265 176.870 0.100 0.000 1.081 213 L CA 0.996 55.865 54.840 0.048 0.000 0.840 213 L CB 0.265 42.343 42.059 0.031 0.000 1.002 213 L HN 0.171 nan 8.230 nan 0.000 0.468 214 H N 0.211 119.257 119.070 -0.041 0.000 2.448 214 H HA 0.332 4.888 4.556 -0.000 0.000 0.237 214 H C -2.060 173.239 175.328 -0.049 0.000 1.391 214 H CA -2.073 53.950 56.048 -0.042 0.000 1.477 214 H CB 0.853 30.573 29.762 -0.071 0.000 1.520 214 H HN -0.083 nan 8.280 nan 0.000 0.502 215 P HA -0.194 nan 4.420 nan 0.000 0.224 215 P C 0.685 177.894 177.300 -0.153 0.000 1.142 215 P CA 1.124 64.162 63.100 -0.103 0.000 0.778 215 P CB 0.452 32.102 31.700 -0.083 0.000 0.764 216 E N -0.404 119.625 120.200 -0.285 0.000 2.526 216 E HA 0.048 4.397 4.350 -0.000 0.000 0.208 216 E C 0.653 177.123 176.600 -0.217 0.000 0.997 216 E CA -0.588 55.666 56.400 -0.243 0.000 0.961 216 E CB -0.633 28.917 29.700 -0.249 0.000 1.030 216 E HN 0.149 nan 8.360 nan 0.000 0.483 217 L N 1.471 122.606 121.223 -0.148 0.000 2.578 217 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 217 L C 1.101 177.698 176.870 -0.454 0.000 1.227 217 L CA 2.043 56.831 54.840 -0.086 0.000 0.900 217 L CB 0.375 42.406 42.059 -0.047 0.000 1.144 217 L HN 0.350 nan 8.230 nan 0.000 0.496 218 G N 1.947 110.250 108.800 -0.828 0.000 2.268 218 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.240 218 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.240 218 G C 0.567 175.045 174.900 -0.704 0.000 1.010 218 G CA 0.253 44.334 45.100 -1.699 0.000 0.618 218 G HN 0.881 nan 8.290 nan 0.000 0.516 219 T N 0.429 114.761 114.554 -0.369 0.000 2.849 219 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 219 T C 1.172 175.817 174.700 -0.092 0.000 1.004 219 T CA 0.486 62.482 62.100 -0.173 0.000 1.021 219 T CB 1.161 69.951 68.868 -0.129 0.000 1.013 219 T HN 0.129 nan 8.240 nan 0.000 0.527 220 D N 0.986 121.362 120.400 -0.040 0.000 2.117 220 D HA 0.009 4.649 4.640 -0.000 0.000 0.198 220 D C 2.190 178.483 176.300 -0.012 0.000 0.982 220 D CA 1.163 55.156 54.000 -0.012 0.000 0.828 220 D CB -0.223 40.581 40.800 0.007 0.000 0.967 220 D HN 0.581 nan 8.370 nan 0.000 0.464 221 A N 0.658 123.465 122.820 -0.022 0.000 2.009 221 A HA -0.213 4.107 4.320 -0.000 0.000 0.222 221 A C 0.983 178.558 177.584 -0.015 0.000 1.175 221 A CA 1.210 53.233 52.037 -0.023 0.000 0.651 221 A CB -0.743 18.235 19.000 -0.038 0.000 0.815 221 A HN 0.286 nan 8.150 nan 0.000 0.459 222 D N -0.056 120.337 120.400 -0.011 0.000 2.520 222 D HA -0.032 4.608 4.640 -0.000 0.000 0.243 222 D C 1.472 177.824 176.300 0.086 0.000 1.160 222 D CA 0.608 54.644 54.000 0.060 0.000 0.877 222 D CB 0.543 41.409 40.800 0.110 0.000 1.150 222 D HN 0.443 nan 8.370 nan 0.000 0.494 223 K N 3.708 124.175 120.400 0.111 0.000 2.366 223 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 223 K C 0.565 177.204 176.600 0.065 0.000 1.044 223 K CA 1.026 57.358 56.287 0.075 0.000 0.973 223 K CB 0.079 32.618 32.500 0.064 0.000 0.767 223 K HN 0.574 nan 8.250 nan 0.000 0.475 224 E N 0.908 121.182 120.200 0.123 0.000 2.447 224 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 224 E C -0.437 176.108 176.600 -0.092 0.000 1.028 224 E CA -0.133 56.274 56.400 0.011 0.000 0.876 224 E CB 0.137 29.875 29.700 0.064 0.000 0.885 224 E HN 0.298 nan 8.360 nan 0.000 0.500 225 Q N -1.123 118.694 119.800 0.028 0.000 2.464 225 Q HA -0.208 4.132 4.340 -0.000 0.000 0.304 225 Q C -0.271 175.713 176.000 -0.027 0.000 1.401 225 Q CA 0.193 55.993 55.803 -0.005 0.000 0.806 225 Q CB -1.926 26.782 28.738 -0.050 0.000 1.134 225 Q HN 0.482 nan 8.270 nan 0.000 0.411 226 W N 0.632 121.923 121.300 -0.016 0.000 2.402 226 W HA -0.093 4.567 4.660 -0.000 0.000 0.286 226 W C 2.244 178.853 176.519 0.150 0.000 1.221 226 W CA 1.334 58.701 57.345 0.037 0.000 1.257 226 W CB 0.003 29.472 29.460 0.015 0.000 1.120 226 W HN 0.322 nan 8.180 nan 0.000 0.551 227 K N 0.683 121.201 120.400 0.198 0.000 2.127 227 K HA -0.341 3.979 4.320 -0.000 0.000 0.208 227 K C 2.032 178.843 176.600 0.351 0.000 1.047 227 K CA 2.052 58.529 56.287 0.317 0.000 0.927 227 K CB -0.282 32.290 32.500 0.119 0.000 0.716 227 K HN 0.274 nan 8.250 nan 0.000 0.450 228 Q N 0.347 120.255 119.800 0.180 0.000 2.170 228 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 228 Q C 1.662 177.745 176.000 0.137 0.000 0.976 228 Q CA 1.535 57.403 55.803 0.108 0.000 0.858 228 Q CB 0.043 28.790 28.738 0.014 0.000 0.907 228 Q HN 0.127 nan 8.270 nan 0.000 0.433 229 V N 0.903 120.926 119.914 0.182 0.000 2.392 229 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 229 V C 2.444 178.762 176.094 0.373 0.000 1.059 229 V CA 2.274 64.684 62.300 0.183 0.000 1.051 229 V CB -1.054 30.843 31.823 0.124 0.000 0.658 229 V HN 0.620 nan 8.190 nan 0.000 0.455 230 H N 0.424 119.771 119.070 0.461 0.000 2.389 230 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 230 H C 2.430 177.893 175.328 0.226 0.000 1.081 230 H CA 1.838 58.117 56.048 0.385 0.000 1.345 230 H CB 0.270 30.240 29.762 0.347 0.000 1.393 230 H HN 0.347 nan 8.280 nan 0.000 0.520 231 K N 0.843 121.270 120.400 0.046 0.000 2.074 231 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 231 K C 2.329 178.912 176.600 -0.029 0.000 1.048 231 K CA 1.941 58.182 56.287 -0.076 0.000 0.926 231 K CB 0.006 32.512 32.500 0.009 0.000 0.713 231 K HN 0.504 nan 8.250 nan 0.000 0.444 232 Q N -0.519 119.312 119.800 0.052 0.000 2.230 232 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 232 Q C 2.003 178.056 176.000 0.088 0.000 0.963 232 Q CA 1.127 56.966 55.803 0.059 0.000 0.866 232 Q CB 0.151 28.924 28.738 0.059 0.000 0.931 232 Q HN 0.135 nan 8.270 nan 0.000 0.452 233 V N 1.112 121.105 119.914 0.132 0.000 2.307 233 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 233 V C 2.438 178.585 176.094 0.089 0.000 1.045 233 V CA 1.747 64.146 62.300 0.165 0.000 1.024 233 V CB -0.645 31.358 31.823 0.300 0.000 0.651 233 V HN 0.397 nan 8.190 nan 0.000 0.449 234 V N -0.964 118.948 119.914 -0.004 0.000 2.407 234 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 234 V C 1.771 177.923 176.094 0.097 0.000 1.055 234 V CA 2.408 64.704 62.300 -0.006 0.000 1.049 234 V CB -0.819 30.938 31.823 -0.110 0.000 0.662 234 V HN 0.509 nan 8.190 nan 0.000 0.455 235 D N 0.123 120.571 120.400 0.079 0.000 2.340 235 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 235 D C 2.234 178.655 176.300 0.201 0.000 1.039 235 D CA 0.949 55.038 54.000 0.148 0.000 0.866 235 D CB 0.508 41.337 40.800 0.049 0.000 0.913 235 D HN 0.521 nan 8.370 nan 0.000 0.523 236 S N 0.711 116.494 115.700 0.139 0.000 2.348 236 S HA -0.170 4.300 4.470 -0.000 0.000 0.221 236 S C 2.131 176.770 174.600 0.064 0.000 1.033 236 S CA 1.245 59.503 58.200 0.097 0.000 1.010 236 S CB -0.053 63.200 63.200 0.089 0.000 0.891 236 S HN 0.401 nan 8.310 nan 0.000 0.442 237 A N 0.585 123.413 122.820 0.012 0.000 1.877 237 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 237 A C 1.914 179.381 177.584 -0.195 0.000 1.186 237 A CA 1.683 53.641 52.037 -0.132 0.000 0.620 237 A CB -1.116 17.721 19.000 -0.272 0.000 0.822 237 A HN 0.600 nan 8.150 nan 0.000 0.443 238 Y N -0.074 120.225 120.300 -0.001 0.000 2.128 238 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 238 Y C 2.629 178.527 175.900 -0.005 0.000 1.154 238 Y CA 1.324 59.422 58.100 -0.003 0.000 1.149 238 Y CB -0.402 38.054 38.460 -0.007 0.000 0.976 238 Y HN 0.202 nan 8.280 nan 0.000 0.505 239 E N 0.208 120.510 120.200 0.169 0.000 2.070 239 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 239 E C 2.368 178.990 176.600 0.036 0.000 1.004 239 E CA 1.460 57.913 56.400 0.087 0.000 0.805 239 E CB -0.522 29.222 29.700 0.074 0.000 0.744 239 E HN 0.328 nan 8.360 nan 0.000 0.451 240 V N 1.036 120.956 119.914 0.010 0.000 2.453 240 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 240 V C 2.413 178.466 176.094 -0.068 0.000 1.048 240 V CA 1.061 63.340 62.300 -0.036 0.000 1.049 240 V CB -0.340 31.456 31.823 -0.045 0.000 0.672 240 V HN 0.195 nan 8.190 nan 0.000 0.457 241 I N 0.197 120.735 120.570 -0.053 0.000 2.252 241 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 241 I C 2.556 178.665 176.117 -0.014 0.000 1.102 241 I CA 1.705 62.978 61.300 -0.045 0.000 1.385 241 I CB -0.379 37.592 38.000 -0.049 0.000 1.064 241 I HN 0.273 nan 8.210 nan 0.000 0.414 242 K N 1.157 121.566 120.400 0.014 0.000 2.211 242 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 242 K C 1.917 178.517 176.600 0.001 0.000 1.047 242 K CA 1.379 57.681 56.287 0.024 0.000 0.935 242 K CB 0.087 32.616 32.500 0.048 0.000 0.728 242 K HN 0.280 nan 8.250 nan 0.000 0.452 243 L N -0.241 120.970 121.223 -0.020 0.000 2.269 243 L HA 0.036 4.376 4.340 -0.000 0.000 0.200 243 L C 1.882 178.719 176.870 -0.055 0.000 1.069 243 L CA 0.759 55.582 54.840 -0.028 0.000 0.804 243 L CB 0.039 42.083 42.059 -0.025 0.000 0.987 243 L HN 0.079 nan 8.230 nan 0.000 0.468 244 K N -0.711 119.620 120.400 -0.114 0.000 2.438 244 K HA 0.372 4.692 4.320 -0.000 0.000 0.205 244 K C 1.059 177.512 176.600 -0.244 0.000 1.033 244 K CA 0.556 56.728 56.287 -0.190 0.000 1.089 244 K CB 1.054 33.382 32.500 -0.287 0.000 0.857 244 K HN 0.109 nan 8.250 nan 0.000 0.522 245 G N 0.680 109.417 108.800 -0.105 0.000 2.284 245 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.247 245 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.247 245 G C -0.100 174.894 174.900 0.157 0.000 1.012 245 G CA 0.802 45.933 45.100 0.051 0.000 0.618 245 G HN 0.600 nan 8.290 nan 0.000 0.521 246 Y N -2.136 118.132 120.300 -0.053 0.000 2.895 246 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 246 Y C -0.283 175.568 175.900 -0.082 0.000 1.363 246 Y CA -0.570 57.485 58.100 -0.075 0.000 1.085 246 Y CB 0.372 38.778 38.460 -0.090 0.000 1.500 246 Y HN 0.827 nan 8.280 nan 0.000 0.442 247 T N -1.665 112.930 114.554 0.068 0.000 2.863 247 T HA 0.711 5.060 4.350 -0.000 0.000 0.285 247 T C -0.245 174.488 174.700 0.055 0.000 1.009 247 T CA 0.249 62.343 62.100 -0.010 0.000 0.989 247 T CB 1.894 70.752 68.868 -0.016 0.000 1.004 247 T HN 1.240 nan 8.240 nan 0.000 0.455 248 T N -1.015 113.489 114.554 -0.083 0.000 3.545 248 T HA 0.140 4.490 4.350 -0.000 0.000 0.274 248 T C 1.281 175.895 174.700 -0.143 0.000 0.989 248 T CA -0.407 61.572 62.100 -0.201 0.000 1.129 248 T CB -0.649 67.901 68.868 -0.529 0.000 1.165 248 T HN 0.671 nan 8.240 nan 0.000 0.436 249 W N 2.501 123.827 121.300 0.044 0.000 2.358 249 W HA 0.277 4.937 4.660 -0.000 0.000 0.303 249 W C 2.942 179.463 176.519 0.004 0.000 1.208 249 W CA 0.636 57.991 57.345 0.017 0.000 1.274 249 W CB -0.214 29.243 29.460 -0.004 0.000 1.138 249 W HN 0.455 nan 8.180 nan 0.000 0.515 250 A N -0.225 122.723 122.820 0.214 0.000 1.975 250 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 250 A C 1.792 179.426 177.584 0.083 0.000 1.170 250 A CA 1.105 53.214 52.037 0.120 0.000 0.656 250 A CB -0.648 18.398 19.000 0.075 0.000 0.821 250 A HN 0.254 nan 8.150 nan 0.000 0.449 251 I N 0.198 120.807 120.570 0.065 0.000 2.439 251 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 251 I C 2.175 178.318 176.117 0.042 0.000 1.139 251 I CA 1.504 62.825 61.300 0.035 0.000 1.438 251 I CB -0.505 37.501 38.000 0.009 0.000 1.085 251 I HN 0.182 nan 8.210 nan 0.000 0.427 252 G N 0.488 109.330 108.800 0.069 0.000 2.432 252 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 252 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 252 G C 1.643 176.595 174.900 0.087 0.000 1.135 252 G CA 0.994 46.143 45.100 0.082 0.000 0.767 252 G HN 0.457 nan 8.290 nan 0.000 0.550 253 L N 0.237 121.519 121.223 0.097 0.000 2.270 253 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 253 L C 3.008 179.912 176.870 0.058 0.000 1.104 253 L CA 0.807 55.695 54.840 0.079 0.000 0.804 253 L CB -0.119 41.986 42.059 0.078 0.000 0.937 253 L HN 0.325 nan 8.230 nan 0.000 0.450 254 S N -0.314 115.416 115.700 0.050 0.000 2.383 254 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 254 S C 1.917 176.524 174.600 0.011 0.000 1.026 254 S CA 1.095 59.315 58.200 0.033 0.000 0.981 254 S CB 0.002 63.216 63.200 0.023 0.000 0.818 254 S HN 0.175 nan 8.310 nan 0.000 0.472 255 V N 1.862 121.785 119.914 0.014 0.000 2.453 255 V HA -0.006 4.114 4.120 -0.000 0.000 0.247 255 V C 2.804 178.902 176.094 0.008 0.000 1.048 255 V CA 1.541 63.843 62.300 0.003 0.000 1.049 255 V CB -1.117 30.714 31.823 0.013 0.000 0.672 255 V HN 0.590 nan 8.190 nan 0.000 0.457 256 A N -0.034 122.803 122.820 0.028 0.000 1.969 256 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 256 A C 1.993 179.595 177.584 0.030 0.000 1.169 256 A CA 1.903 53.960 52.037 0.033 0.000 0.635 256 A CB -0.576 18.452 19.000 0.047 0.000 0.810 256 A HN 0.584 nan 8.150 nan 0.000 0.445 257 D N -0.043 120.377 120.400 0.033 0.000 2.117 257 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 257 D C 1.824 178.117 176.300 -0.011 0.000 0.987 257 D CA 1.341 55.371 54.000 0.050 0.000 0.829 257 D CB -0.159 40.694 40.800 0.088 0.000 0.961 257 D HN 0.426 nan 8.370 nan 0.000 0.460 258 L N -0.052 121.106 121.223 -0.108 0.000 2.056 258 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 258 L C 2.635 179.453 176.870 -0.086 0.000 1.078 258 L CA 0.962 55.669 54.840 -0.222 0.000 0.749 258 L CB -0.587 41.346 42.059 -0.209 0.000 0.901 258 L HN 0.066 nan 8.230 nan 0.000 0.433 259 A N 0.032 122.834 122.820 -0.029 0.000 1.908 259 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 259 A C 2.240 179.835 177.584 0.019 0.000 1.181 259 A CA 2.079 54.118 52.037 0.004 0.000 0.627 259 A CB -0.580 18.431 19.000 0.017 0.000 0.818 259 A HN 0.483 nan 8.150 nan 0.000 0.445 260 E N -0.064 120.154 120.200 0.030 0.000 2.038 260 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 260 E C 2.219 178.854 176.600 0.059 0.000 1.000 260 E CA 1.579 58.008 56.400 0.048 0.000 0.803 260 E CB -0.124 29.613 29.700 0.062 0.000 0.750 260 E HN 0.594 nan 8.360 nan 0.000 0.448 261 S N 0.447 116.193 115.700 0.077 0.000 2.365 261 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 261 S C 1.974 176.613 174.600 0.064 0.000 1.039 261 S CA 1.401 59.663 58.200 0.103 0.000 1.033 261 S CB -0.316 62.994 63.200 0.184 0.000 0.887 261 S HN 0.291 nan 8.310 nan 0.000 0.447 262 I N 1.262 121.855 120.570 0.038 0.000 2.142 262 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 262 I C 2.319 178.456 176.117 0.034 0.000 1.078 262 I CA 1.069 62.390 61.300 0.034 0.000 1.343 262 I CB -0.339 37.676 38.000 0.026 0.000 1.046 262 I HN 0.272 nan 8.210 nan 0.000 0.405 263 M N 0.302 119.922 119.600 0.033 0.000 2.394 263 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 263 M C 1.659 177.978 176.300 0.031 0.000 1.073 263 M CA 1.576 56.895 55.300 0.031 0.000 1.111 263 M CB -0.796 31.823 32.600 0.032 0.000 1.401 263 M HN 0.238 nan 8.290 nan 0.000 0.448 264 K N -0.546 119.875 120.400 0.036 0.000 2.358 264 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 264 K C 0.155 176.775 176.600 0.034 0.000 1.030 264 K CA -0.199 56.109 56.287 0.034 0.000 1.097 264 K CB 0.173 32.696 32.500 0.038 0.000 0.862 264 K HN 0.125 nan 8.250 nan 0.000 0.534 265 N N 1.623 120.345 118.700 0.038 0.000 2.727 265 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 265 N C 0.206 175.742 175.510 0.043 0.000 1.040 265 N CA 0.208 53.281 53.050 0.037 0.000 0.712 265 N CB -1.432 37.070 38.487 0.025 0.000 0.912 265 N HN 0.243 nan 8.380 nan 0.000 0.545 266 L N 0.208 121.466 121.223 0.059 0.000 2.240 266 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 266 L C 1.261 178.166 176.870 0.058 0.000 1.106 266 L CA 0.540 55.416 54.840 0.060 0.000 0.793 266 L CB -0.087 42.019 42.059 0.078 0.000 0.927 266 L HN 0.353 nan 8.230 nan 0.000 0.446 267 R N 0.511 121.053 120.500 0.070 0.000 3.423 267 R HA -0.138 4.202 4.340 -0.000 0.000 0.271 267 R C -0.092 176.244 176.300 0.059 0.000 1.093 267 R CA 0.261 56.398 56.100 0.063 0.000 0.730 267 R CB -1.398 28.925 30.300 0.038 0.000 1.190 267 R HN 0.375 nan 8.270 nan 0.000 0.437 268 R N -0.191 120.359 120.500 0.083 0.000 2.577 268 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 268 R C 0.206 176.508 176.300 0.003 0.000 1.084 268 R CA -0.573 55.536 56.100 0.016 0.000 1.163 268 R CB 1.003 31.289 30.300 -0.023 0.000 1.100 268 R HN -0.112 nan 8.270 nan 0.000 0.547 269 V N 3.371 123.246 119.914 -0.064 0.000 2.350 269 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 269 V C -0.042 176.083 176.094 0.052 0.000 1.028 269 V CA -0.259 62.064 62.300 0.038 0.000 0.860 269 V CB 0.763 32.619 31.823 0.056 0.000 0.990 269 V HN 0.639 nan 8.190 nan 0.000 0.453 270 H N 5.833 125.056 119.070 0.255 0.000 2.679 270 H HA 0.432 4.988 4.556 -0.000 0.000 0.367 270 H C -2.596 172.934 175.328 0.337 0.000 1.162 270 H CA -2.182 54.041 56.048 0.292 0.000 1.181 270 H CB 2.770 32.620 29.762 0.148 0.000 1.693 270 H HN 0.330 nan 8.280 nan 0.000 0.538 271 P HA 0.216 nan 4.420 nan 0.000 0.274 271 P C -0.438 176.985 177.300 0.205 0.000 1.504 271 P CA 0.000 63.323 63.100 0.371 0.000 1.011 271 P CB -0.059 31.886 31.700 0.408 0.000 1.366 272 I N -0.956 119.705 120.570 0.151 0.000 3.145 272 I HA 0.550 4.720 4.170 -0.000 0.000 0.313 272 I C -0.453 175.711 176.117 0.078 0.000 1.122 272 I CA -1.416 59.944 61.300 0.101 0.000 0.987 272 I CB 2.114 40.165 38.000 0.085 0.000 1.236 272 I HN -0.105 nan 8.210 nan 0.000 0.453 273 S N 1.440 117.198 115.700 0.097 0.000 2.474 273 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 273 S C -0.124 174.530 174.600 0.090 0.000 1.227 273 S CA -0.263 58.016 58.200 0.131 0.000 1.050 273 S CB 0.649 63.989 63.200 0.234 0.000 0.939 273 S HN 0.734 nan 8.310 nan 0.000 0.490 274 T N 2.687 117.178 114.554 -0.104 0.000 2.864 274 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 274 T C -0.818 173.313 174.700 -0.948 0.000 1.166 274 T CA -0.750 61.090 62.100 -0.433 0.000 1.007 274 T CB 1.001 69.715 68.868 -0.258 0.000 1.219 274 T HN 0.516 nan 8.240 nan 0.000 0.506 275 M N 4.476 123.192 119.600 -1.474 0.000 2.350 275 M HA 0.209 4.689 4.480 -0.000 0.000 0.338 275 M C -0.259 175.712 176.300 -0.548 0.000 1.559 275 M CA -0.380 54.099 55.300 -1.369 0.000 1.217 275 M CB -0.186 31.636 32.600 -1.295 0.000 1.808 275 M HN 0.516 nan 8.290 nan 0.000 0.458 276 L N 4.788 125.822 121.223 -0.316 0.000 3.094 276 L HA 0.387 4.727 4.340 -0.000 0.000 0.254 276 L C -0.043 176.781 176.870 -0.078 0.000 1.298 276 L CA -0.756 53.999 54.840 -0.142 0.000 1.050 276 L CB -1.379 40.662 42.059 -0.030 0.000 1.420 276 L HN 0.497 nan 8.230 nan 0.000 0.548 277 K N -0.173 120.170 120.400 -0.095 0.000 2.451 277 K HA 0.555 4.874 4.320 -0.000 0.000 0.280 277 K C 1.043 177.610 176.600 -0.055 0.000 1.020 277 K CA 0.729 56.976 56.287 -0.067 0.000 1.008 277 K CB 0.369 32.838 32.500 -0.053 0.000 0.917 277 K HN 0.422 nan 8.250 nan 0.000 0.478 278 G N 2.448 111.218 108.800 -0.050 0.000 2.399 278 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 278 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 278 G C -0.018 174.842 174.900 -0.068 0.000 1.096 278 G CA 0.055 45.124 45.100 -0.053 0.000 0.650 278 G HN 0.486 nan 8.290 nan 0.000 0.512 279 L N -0.864 120.322 121.223 -0.061 0.000 2.416 279 L HA 0.610 4.949 4.340 -0.000 0.000 0.263 279 L C 1.490 178.334 176.870 -0.043 0.000 1.065 279 L CA -0.731 54.029 54.840 -0.133 0.000 0.798 279 L CB 0.212 42.180 42.059 -0.152 0.000 1.267 279 L HN 0.329 nan 8.230 nan 0.000 0.467 280 Y N 0.298 120.562 120.300 -0.058 0.000 4.469 280 Y HA -0.285 4.265 4.550 -0.000 0.000 0.220 280 Y C 1.439 177.314 175.900 -0.042 0.000 1.078 280 Y CA 0.898 58.968 58.100 -0.049 0.000 1.881 280 Y CB -1.932 36.499 38.460 -0.048 0.000 1.608 280 Y HN 0.943 nan 8.280 nan 0.000 0.634 281 G N -0.668 108.144 108.800 0.020 0.000 2.205 281 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 281 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 281 G C 0.217 175.116 174.900 -0.002 0.000 0.980 281 G CA 0.085 45.188 45.100 0.006 0.000 0.632 281 G HN 0.470 nan 8.290 nan 0.000 0.533 282 I N 0.770 121.347 120.570 0.012 0.000 2.529 282 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 282 I C 1.217 177.293 176.117 -0.068 0.000 1.082 282 I CA -0.188 61.098 61.300 -0.024 0.000 1.406 282 I CB 1.156 39.152 38.000 -0.007 0.000 1.405 282 I HN -0.141 nan 8.210 nan 0.000 0.548 283 K N 4.664 124.994 120.400 -0.116 0.000 2.402 283 K HA 0.280 4.600 4.320 -0.000 0.000 0.204 283 K C -0.019 176.441 176.600 -0.233 0.000 1.056 283 K CA 0.161 56.366 56.287 -0.136 0.000 1.069 283 K CB 0.653 33.087 32.500 -0.109 0.000 0.888 283 K HN 0.524 nan 8.250 nan 0.000 0.546 284 E N 0.634 120.615 120.200 -0.365 0.000 2.299 284 E HA 0.152 4.502 4.350 -0.000 0.000 0.260 284 E C -0.586 175.772 176.600 -0.404 0.000 0.944 284 E CA -0.493 55.516 56.400 -0.651 0.000 0.815 284 E CB 1.026 29.822 29.700 -1.507 0.000 1.252 284 E HN -0.120 nan 8.360 nan 0.000 0.418 285 D N 0.906 121.116 120.400 -0.318 0.000 2.636 285 D HA -0.000 4.640 4.640 -0.000 0.000 0.256 285 D C 0.286 176.780 176.300 0.324 0.000 1.280 285 D CA 0.270 54.376 54.000 0.177 0.000 0.910 285 D CB -0.639 40.542 40.800 0.635 0.000 1.045 285 D HN 0.080 nan 8.370 nan 0.000 0.472 286 V N -0.462 119.524 119.914 0.120 0.000 2.637 286 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 286 V C -0.090 176.174 176.094 0.283 0.000 1.046 286 V CA -0.581 61.872 62.300 0.255 0.000 1.066 286 V CB 0.172 32.093 31.823 0.163 0.000 0.968 286 V HN 0.005 nan 8.190 nan 0.000 0.483 287 F N 7.165 127.192 119.950 0.129 0.000 2.420 287 F HA 0.657 5.184 4.527 -0.000 0.000 0.352 287 F C 0.204 176.045 175.800 0.069 0.000 1.108 287 F CA -0.434 57.624 58.000 0.097 0.000 1.162 287 F CB 1.381 40.480 39.000 0.165 0.000 1.118 287 F HN 0.693 nan 8.300 nan 0.000 0.510 288 L N -0.120 121.155 121.223 0.086 0.000 2.801 288 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 288 L C -0.782 176.101 176.870 0.022 0.000 1.086 288 L CA -1.288 53.599 54.840 0.078 0.000 0.920 288 L CB 0.806 42.895 42.059 0.051 0.000 1.529 288 L HN 0.128 nan 8.230 nan 0.000 0.399 289 S N -0.109 115.608 115.700 0.028 0.000 2.489 289 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 289 S C -0.397 174.175 174.600 -0.046 0.000 1.230 289 S CA -0.377 57.836 58.200 0.022 0.000 1.053 289 S CB 0.939 64.182 63.200 0.072 0.000 0.955 289 S HN 0.539 nan 8.310 nan 0.000 0.488 290 V N 5.020 124.913 119.914 -0.035 0.000 3.087 290 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 290 V C -2.597 173.500 176.094 0.004 0.000 1.187 290 V CA -2.277 59.967 62.300 -0.095 0.000 0.999 290 V CB 2.683 34.432 31.823 -0.124 0.000 1.049 290 V HN 0.540 nan 8.190 nan 0.000 0.431 291 P HA 0.243 nan 4.420 nan 0.000 0.270 291 P C -1.092 176.201 177.300 -0.011 0.000 1.242 291 P CA 0.043 63.100 63.100 -0.072 0.000 0.768 291 P CB 0.012 31.443 31.700 -0.449 0.000 0.820 292 C N 3.993 123.338 119.300 0.074 0.000 2.455 292 C HA 0.365 4.825 4.460 -0.000 0.000 0.320 292 C C 0.335 175.382 174.990 0.095 0.000 1.226 292 C CA -0.679 58.376 59.018 0.062 0.000 1.569 292 C CB 1.730 29.511 27.740 0.069 0.000 2.200 292 C HN 0.304 nan 8.230 nan 0.000 0.491 293 V N 4.131 124.080 119.914 0.058 0.000 2.508 293 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 293 V C -0.044 176.106 176.094 0.094 0.000 1.041 293 V CA 0.039 62.380 62.300 0.068 0.000 1.016 293 V CB 0.946 32.786 31.823 0.029 0.000 0.984 293 V HN 0.634 nan 8.190 nan 0.000 0.478 294 L N 5.232 126.541 121.223 0.144 0.000 2.341 294 L HA 0.969 5.309 4.340 -0.000 0.000 0.278 294 L C 0.266 177.198 176.870 0.102 0.000 1.005 294 L CA 0.666 55.587 54.840 0.134 0.000 0.818 294 L CB 1.579 43.748 42.059 0.183 0.000 1.259 294 L HN 0.755 nan 8.230 nan 0.000 0.418 295 G N 2.394 111.234 108.800 0.067 0.000 2.753 295 G HA2 0.187 4.147 3.960 -0.000 0.000 0.303 295 G HA3 0.187 4.147 3.960 -0.000 0.000 0.303 295 G C -0.346 174.576 174.900 0.037 0.000 1.242 295 G CA 0.271 45.402 45.100 0.051 0.000 0.810 295 G HN 0.632 nan 8.290 nan 0.000 0.515 296 Q N -0.681 119.136 119.800 0.028 0.000 2.291 296 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 296 Q C 0.355 176.363 176.000 0.014 0.000 0.970 296 Q CA 1.402 57.217 55.803 0.020 0.000 0.876 296 Q CB -0.051 28.695 28.738 0.013 0.000 0.935 296 Q HN 0.291 nan 8.270 nan 0.000 0.455 297 N N 0.597 119.305 118.700 0.014 0.000 2.321 297 N HA 0.191 4.931 4.740 -0.000 0.000 0.242 297 N C 0.403 175.924 175.510 0.018 0.000 1.141 297 N CA 0.750 53.804 53.050 0.007 0.000 0.864 297 N CB 1.042 39.531 38.487 0.002 0.000 1.100 297 N HN 0.473 nan 8.380 nan 0.000 0.510 298 G N 1.402 110.219 108.800 0.029 0.000 2.565 298 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 298 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 298 G C -0.198 174.725 174.900 0.037 0.000 1.165 298 G CA -0.223 44.901 45.100 0.040 0.000 0.977 298 G HN 0.258 nan 8.290 nan 0.000 0.546 299 I N 2.598 123.187 120.570 0.031 0.000 2.312 299 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 299 I C 1.381 177.504 176.117 0.010 0.000 1.008 299 I CA 0.475 61.789 61.300 0.024 0.000 1.226 299 I CB 1.633 39.639 38.000 0.010 0.000 1.371 299 I HN 0.688 nan 8.210 nan 0.000 0.468 300 S N 2.943 118.650 115.700 0.012 0.000 2.524 300 S HA 0.259 4.729 4.470 -0.000 0.000 0.222 300 S C 0.013 174.609 174.600 -0.007 0.000 1.040 300 S CA -0.273 57.929 58.200 0.003 0.000 0.915 300 S CB 0.271 63.475 63.200 0.007 0.000 0.831 300 S HN 0.662 nan 8.310 nan 0.000 0.492 301 D N -0.338 120.058 120.400 -0.007 0.000 2.583 301 D HA 0.651 5.290 4.640 -0.000 0.000 0.248 301 D C -1.784 174.505 176.300 -0.018 0.000 1.209 301 D CA -0.559 53.430 54.000 -0.019 0.000 0.848 301 D CB 2.023 42.811 40.800 -0.021 0.000 1.431 301 D HN 0.017 nan 8.370 nan 0.000 0.436 302 V N 1.074 120.970 119.914 -0.029 0.000 2.540 302 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 302 V C -0.475 175.597 176.094 -0.037 0.000 1.035 302 V CA -0.729 61.558 62.300 -0.021 0.000 0.873 302 V CB 2.033 33.852 31.823 -0.007 0.000 0.992 302 V HN 0.429 nan 8.190 nan 0.000 0.428 303 V N 5.447 125.335 119.914 -0.045 0.000 2.583 303 V HA 0.290 4.409 4.120 -0.000 0.000 0.287 303 V C 0.331 176.398 176.094 -0.044 0.000 1.051 303 V CA -0.535 61.717 62.300 -0.080 0.000 1.010 303 V CB 1.345 33.078 31.823 -0.149 0.000 0.988 303 V HN 0.757 nan 8.190 nan 0.000 0.478 304 K N 3.835 124.177 120.400 -0.096 0.000 2.296 304 K HA 0.399 4.719 4.320 -0.000 0.000 0.257 304 K C -0.831 175.716 176.600 -0.088 0.000 1.088 304 K CA -0.376 55.817 56.287 -0.157 0.000 0.980 304 K CB 1.218 33.581 32.500 -0.230 0.000 1.430 304 K HN 0.489 nan 8.250 nan 0.000 0.441 305 V N 2.947 122.897 119.914 0.060 0.000 2.521 305 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 305 V C 0.487 176.611 176.094 0.050 0.000 1.034 305 V CA -0.233 62.086 62.300 0.032 0.000 1.045 305 V CB 0.906 32.740 31.823 0.019 0.000 0.974 305 V HN 0.657 nan 8.190 nan 0.000 0.480 306 T N 7.549 122.099 114.554 -0.007 0.000 2.738 306 T HA 0.452 4.802 4.350 -0.000 0.000 0.293 306 T C -0.067 174.651 174.700 0.030 0.000 0.913 306 T CA -0.093 62.008 62.100 0.003 0.000 1.103 306 T CB -0.071 68.790 68.868 -0.013 0.000 0.880 306 T HN 0.342 nan 8.240 nan 0.000 0.526 307 L N 3.089 124.346 121.223 0.057 0.000 2.375 307 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 307 L C 1.466 178.372 176.870 0.059 0.000 1.058 307 L CA -1.101 53.777 54.840 0.064 0.000 0.803 307 L CB 1.108 43.221 42.059 0.089 0.000 1.212 307 L HN 0.679 nan 8.230 nan 0.000 0.451 308 T N -2.276 112.322 114.554 0.073 0.000 2.698 308 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 308 T C 1.175 175.916 174.700 0.069 0.000 1.007 308 T CA -0.458 61.685 62.100 0.071 0.000 0.980 308 T CB 0.883 69.806 68.868 0.091 0.000 1.036 308 T HN 0.515 nan 8.240 nan 0.000 0.526 309 S N 0.978 116.711 115.700 0.056 0.000 2.359 309 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 309 S C 2.197 176.829 174.600 0.054 0.000 1.035 309 S CA 1.423 59.650 58.200 0.045 0.000 1.018 309 S CB -0.466 62.752 63.200 0.030 0.000 0.876 309 S HN 0.904 nan 8.310 nan 0.000 0.448 310 E N 1.404 121.654 120.200 0.082 0.000 2.208 310 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 310 E C 1.518 178.258 176.600 0.233 0.000 0.988 310 E CA 0.789 57.251 56.400 0.102 0.000 0.828 310 E CB -0.442 29.346 29.700 0.147 0.000 0.763 310 E HN 0.566 nan 8.360 nan 0.000 0.478 311 E N 1.379 121.715 120.200 0.226 0.000 2.031 311 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 311 E C 2.092 178.779 176.600 0.145 0.000 0.994 311 E CA 1.317 57.844 56.400 0.212 0.000 0.800 311 E CB -0.075 29.696 29.700 0.119 0.000 0.752 311 E HN 0.355 nan 8.360 nan 0.000 0.447 312 E N 0.234 120.493 120.200 0.099 0.000 2.086 312 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 312 E C 2.027 178.656 176.600 0.048 0.000 1.012 312 E CA 1.173 57.618 56.400 0.076 0.000 0.812 312 E CB -0.138 29.599 29.700 0.061 0.000 0.743 312 E HN 0.276 nan 8.360 nan 0.000 0.453 313 A N 0.155 122.982 122.820 0.012 0.000 1.908 313 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 313 A C 1.678 179.207 177.584 -0.092 0.000 1.181 313 A CA 1.890 53.884 52.037 -0.071 0.000 0.627 313 A CB -0.758 18.145 19.000 -0.161 0.000 0.818 313 A HN 0.321 nan 8.150 nan 0.000 0.445 314 H N -1.903 117.189 119.070 0.036 0.000 2.470 314 H HA 0.075 4.630 4.556 -0.000 0.000 0.289 314 H C 1.804 177.140 175.328 0.014 0.000 1.033 314 H CA 0.953 57.021 56.048 0.034 0.000 1.331 314 H CB 0.092 29.877 29.762 0.038 0.000 1.414 314 H HN 0.375 nan 8.280 nan 0.000 0.545 315 L N 0.875 122.165 121.223 0.111 0.000 2.072 315 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 315 L C 2.163 179.056 176.870 0.038 0.000 1.079 315 L CA 1.674 56.535 54.840 0.036 0.000 0.752 315 L CB -0.332 41.714 42.059 -0.022 0.000 0.906 315 L HN 0.007 nan 8.230 nan 0.000 0.436 316 K N -0.231 120.191 120.400 0.038 0.000 2.057 316 K HA -0.240 4.079 4.320 -0.000 0.000 0.207 316 K C 2.242 178.866 176.600 0.040 0.000 1.049 316 K CA 1.699 58.005 56.287 0.032 0.000 0.931 316 K CB -0.159 32.353 32.500 0.020 0.000 0.714 316 K HN 0.201 nan 8.250 nan 0.000 0.440 317 K N -0.348 120.076 120.400 0.039 0.000 2.057 317 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 317 K C 2.187 178.829 176.600 0.070 0.000 1.049 317 K CA 1.750 58.066 56.287 0.048 0.000 0.931 317 K CB -0.333 32.195 32.500 0.046 0.000 0.714 317 K HN 0.121 nan 8.250 nan 0.000 0.440 318 S N -0.415 115.333 115.700 0.080 0.000 2.383 318 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 318 S C 1.911 176.558 174.600 0.078 0.000 1.026 318 S CA 1.053 59.300 58.200 0.080 0.000 0.981 318 S CB -0.298 62.946 63.200 0.073 0.000 0.818 318 S HN 0.480 nan 8.310 nan 0.000 0.472 319 A N 1.025 123.886 122.820 0.070 0.000 1.902 319 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 319 A C 1.809 179.468 177.584 0.126 0.000 1.181 319 A CA 1.961 54.049 52.037 0.084 0.000 0.623 319 A CB -1.059 17.971 19.000 0.051 0.000 0.818 319 A HN 0.547 nan 8.150 nan 0.000 0.443 320 D N -0.589 119.876 120.400 0.109 0.000 2.103 320 D HA -0.120 4.519 4.640 -0.000 0.000 0.190 320 D C 2.104 178.485 176.300 0.135 0.000 0.997 320 D CA 2.078 56.158 54.000 0.133 0.000 0.833 320 D CB -0.485 40.370 40.800 0.091 0.000 0.961 320 D HN 0.387 nan 8.370 nan 0.000 0.447 321 T N 0.561 115.173 114.554 0.096 0.000 2.592 321 T HA -0.205 4.144 4.350 -0.000 0.000 0.267 321 T C 2.100 176.844 174.700 0.074 0.000 1.060 321 T CA 1.275 63.420 62.100 0.074 0.000 1.167 321 T CB -0.605 68.302 68.868 0.065 0.000 0.863 321 T HN 0.123 nan 8.240 nan 0.000 0.431 322 L N -0.437 120.844 121.223 0.096 0.000 2.083 322 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 322 L C 2.530 179.459 176.870 0.098 0.000 1.083 322 L CA 1.281 56.173 54.840 0.088 0.000 0.752 322 L CB -0.584 41.544 42.059 0.114 0.000 0.899 322 L HN 0.483 nan 8.230 nan 0.000 0.433 323 W N 1.486 122.769 121.300 -0.028 0.000 2.374 323 W HA -0.144 4.516 4.660 -0.000 0.000 0.288 323 W C 2.004 178.500 176.519 -0.037 0.000 1.218 323 W CA 1.258 58.576 57.345 -0.044 0.000 1.245 323 W CB -0.135 29.316 29.460 -0.015 0.000 1.126 323 W HN 0.227 nan 8.180 nan 0.000 0.545 324 G N 1.321 110.073 108.800 -0.081 0.000 2.476 324 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 324 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 324 G C 1.268 176.026 174.900 -0.237 0.000 1.164 324 G CA 1.452 46.455 45.100 -0.160 0.000 0.768 324 G HN 0.244 nan 8.290 nan 0.000 0.560 325 I N 0.081 120.541 120.570 -0.182 0.000 2.500 325 I HA -0.018 4.152 4.170 -0.000 0.000 0.252 325 I C 2.861 178.815 176.117 -0.271 0.000 1.142 325 I CA 0.784 61.976 61.300 -0.180 0.000 1.451 325 I CB -0.130 37.808 38.000 -0.103 0.000 1.093 325 I HN 0.172 nan 8.210 nan 0.000 0.430 326 Q N 0.655 120.225 119.800 -0.383 0.000 2.079 326 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 326 Q C 2.013 177.574 176.000 -0.731 0.000 0.974 326 Q CA 1.375 56.854 55.803 -0.539 0.000 0.840 326 Q CB -0.009 28.371 28.738 -0.596 0.000 0.898 326 Q HN 0.446 nan 8.270 nan 0.000 0.430 327 K N 0.786 120.486 120.400 -1.165 0.000 2.280 327 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 327 K C 1.213 177.577 176.600 -0.395 0.000 1.047 327 K CA 1.201 56.937 56.287 -0.919 0.000 0.942 327 K CB -0.163 31.771 32.500 -0.943 0.000 0.739 327 K HN 0.229 nan 8.250 nan 0.000 0.457 328 E N 0.649 120.653 120.200 -0.328 0.000 2.482 328 E HA 0.044 4.393 4.350 -0.000 0.000 0.196 328 E C -0.261 176.229 176.600 -0.183 0.000 1.047 328 E CA 0.066 56.343 56.400 -0.205 0.000 0.869 328 E CB -0.034 29.563 29.700 -0.172 0.000 0.836 328 E HN 0.293 nan 8.360 nan 0.000 0.520 329 L N 2.823 123.938 121.223 -0.179 0.000 2.257 329 L HA 0.209 4.549 4.340 -0.000 0.000 0.290 329 L C 0.147 176.835 176.870 -0.303 0.000 1.044 329 L CA -0.462 54.245 54.840 -0.221 0.000 0.810 329 L CB 0.802 42.809 42.059 -0.086 0.000 1.193 329 L HN 0.032 nan 8.230 nan 0.000 0.425 330 Q N 2.803 122.325 119.800 -0.462 0.000 2.377 330 Q HA 0.671 5.011 4.340 -0.000 0.000 0.271 330 Q C -1.519 174.075 176.000 -0.677 0.000 1.077 330 Q CA -0.708 54.862 55.803 -0.388 0.000 0.820 330 Q CB 2.424 31.069 28.738 -0.155 0.000 1.347 330 Q HN 0.339 nan 8.270 nan 0.000 0.444 331 F N 0.000 119.945 119.950 -0.009 0.000 2.286 331 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 331 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 331 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574