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 3ek6_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMSELSYR RILLKLSGEA LMGDGDYGID PKVINRLAHE VIEAQQAGAQ DATA SEQUENCE VALVIGGGNI FRGAGLAASG MDRVTGDHMG MLATVINALA MQDALEKLGA DATA SEQUENCE KVRVMSAIKI NDVCEDFIRR RAIRHLEKGR IAIFAAGTGN PFFTTDSGAA DATA SEQUENCE LRAIEIGADL LLKATKVDGV YDKDPKKHSD AVRYDSLTYD EVIMQGLEVM DATA SEQUENCE DTAAFALARD SDLPLRIFGM SEPGVLLRIL HGAQIGTLVQ GRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.648 174.600 0.080 0.000 1.055 -2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 -2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 -1 N N -0.932 117.809 118.700 0.069 0.000 4.952 -1 N HA 0.223 4.963 4.740 -0.000 0.000 0.212 -1 N C -1.429 174.110 175.510 0.048 0.000 1.162 -1 N CA 0.136 53.226 53.050 0.066 0.000 0.706 -1 N CB 0.235 38.800 38.487 0.130 0.000 1.629 -1 N HN 0.871 nan 8.380 nan 0.000 0.449 0 A N 0.668 123.494 122.820 0.011 0.000 2.371 0 A HA 0.388 4.708 4.320 -0.000 0.000 0.257 0 A C 1.392 178.989 177.584 0.022 0.000 1.089 0 A CA 0.032 52.072 52.037 0.005 0.000 0.794 0 A CB 0.316 19.305 19.000 -0.019 0.000 1.029 0 A HN 0.720 nan 8.150 nan 0.000 0.488 1 M N 1.737 121.350 119.600 0.021 0.000 2.460 1 M HA -0.092 4.387 4.480 -0.000 0.000 0.263 1 M C 1.911 178.222 176.300 0.018 0.000 1.071 1 M CA 1.577 56.894 55.300 0.029 0.000 1.096 1 M CB -0.248 32.365 32.600 0.021 0.000 1.408 1 M HN 0.803 nan 8.290 nan 0.000 0.463 2 S N -0.168 115.532 115.700 -0.001 0.000 2.400 2 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 2 S C 1.724 176.309 174.600 -0.024 0.000 1.025 2 S CA 1.078 59.268 58.200 -0.016 0.000 0.993 2 S CB -0.342 62.841 63.200 -0.028 0.000 0.808 2 S HN 0.529 nan 8.310 nan 0.000 0.478 3 E N 0.419 120.601 120.200 -0.030 0.000 2.478 3 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 3 E C -0.031 176.634 176.600 0.108 0.000 1.045 3 E CA -0.082 56.282 56.400 -0.059 0.000 0.868 3 E CB 0.053 29.559 29.700 -0.323 0.000 0.885 3 E HN 0.471 nan 8.360 nan 0.000 0.505 4 L N 1.334 122.623 121.223 0.109 0.000 2.433 4 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 4 L C 1.226 178.100 176.870 0.007 0.000 1.128 4 L CA -0.073 54.833 54.840 0.110 0.000 0.875 4 L CB 0.911 43.014 42.059 0.073 0.000 1.171 4 L HN -0.051 nan 8.230 nan 0.000 0.463 5 S N 2.532 118.204 115.700 -0.046 0.000 2.528 5 S HA 0.117 4.587 4.470 -0.000 0.000 0.219 5 S C -0.562 173.692 174.600 -0.577 0.000 0.985 5 S CA 0.371 58.389 58.200 -0.304 0.000 0.914 5 S CB 0.069 63.040 63.200 -0.381 0.000 0.776 5 S HN 0.411 nan 8.310 nan 0.000 0.526 6 Y N 0.040 120.343 120.300 0.004 0.000 2.361 6 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 6 Y C 0.750 176.651 175.900 0.002 0.000 1.044 6 Y CA -1.093 57.005 58.100 -0.003 0.000 1.085 6 Y CB 1.041 39.489 38.460 -0.019 0.000 1.194 6 Y HN -0.234 nan 8.280 nan 0.000 0.438 7 R N 1.624 122.210 120.500 0.144 0.000 2.075 7 R HA 0.187 4.527 4.340 -0.000 0.000 0.220 7 R C 0.097 176.448 176.300 0.086 0.000 1.118 7 R CA 0.690 56.844 56.100 0.090 0.000 0.986 7 R CB 0.397 30.734 30.300 0.062 0.000 0.884 7 R HN 0.716 nan 8.270 nan 0.000 0.439 8 R N 1.310 121.867 120.500 0.095 0.000 2.409 8 R HA 0.352 4.692 4.340 -0.000 0.000 0.313 8 R C -0.682 175.662 176.300 0.073 0.000 0.953 8 R CA -0.362 55.785 56.100 0.080 0.000 0.849 8 R CB 0.831 31.178 30.300 0.079 0.000 1.171 8 R HN 0.181 nan 8.270 nan 0.000 0.458 9 I N 1.339 121.939 120.570 0.050 0.000 2.846 9 I HA 0.588 4.757 4.170 -0.000 0.000 0.307 9 I C -1.606 174.536 176.117 0.042 0.000 1.053 9 I CA -1.342 59.967 61.300 0.014 0.000 1.050 9 I CB 2.269 40.246 38.000 -0.037 0.000 1.239 9 I HN 0.558 nan 8.210 nan 0.000 0.439 10 L N 4.850 126.097 121.223 0.040 0.000 2.376 10 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 10 L C -1.503 175.404 176.870 0.061 0.000 0.987 10 L CA -0.839 54.049 54.840 0.080 0.000 0.828 10 L CB 1.722 43.857 42.059 0.127 0.000 1.249 10 L HN 0.710 nan 8.230 nan 0.000 0.409 11 L N 5.839 127.103 121.223 0.067 0.000 2.275 11 L HA 0.515 4.854 4.340 -0.000 0.000 0.288 11 L C -0.738 176.187 176.870 0.091 0.000 1.046 11 L CA 0.145 55.039 54.840 0.091 0.000 0.805 11 L CB 0.944 43.058 42.059 0.091 0.000 1.193 11 L HN 0.533 nan 8.230 nan 0.000 0.426 12 K N 5.597 126.058 120.400 0.101 0.000 2.292 12 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 12 K C -1.865 174.767 176.600 0.053 0.000 0.940 12 K CA -0.521 55.812 56.287 0.078 0.000 0.811 12 K CB 1.212 33.761 32.500 0.081 0.000 1.120 12 K HN 0.663 nan 8.250 nan 0.000 0.428 13 L N 1.609 122.852 121.223 0.033 0.000 2.371 13 L HA 0.383 4.723 4.340 -0.000 0.000 0.262 13 L C 0.165 177.039 176.870 0.007 0.000 1.006 13 L CA -0.781 54.062 54.840 0.004 0.000 0.818 13 L CB 1.907 43.962 42.059 -0.006 0.000 1.354 13 L HN 0.715 nan 8.230 nan 0.000 0.415 14 S N -0.175 115.522 115.700 -0.005 0.000 2.603 14 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 14 S C 1.208 175.805 174.600 -0.005 0.000 1.317 14 S CA -0.051 58.150 58.200 0.001 0.000 1.012 14 S CB 1.295 64.493 63.200 -0.005 0.000 0.926 14 S HN 0.828 nan 8.310 nan 0.000 0.539 15 G N 1.372 110.173 108.800 0.001 0.000 2.422 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 15 G C 1.345 176.226 174.900 -0.032 0.000 1.146 15 G CA 0.751 45.843 45.100 -0.013 0.000 0.769 15 G HN 0.893 nan 8.290 nan 0.000 0.547 16 E N 1.405 121.589 120.200 -0.027 0.000 2.204 16 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 16 E C 2.548 179.127 176.600 -0.035 0.000 0.990 16 E CA 0.961 57.340 56.400 -0.035 0.000 0.821 16 E CB -0.771 28.913 29.700 -0.026 0.000 0.750 16 E HN 0.380 nan 8.360 nan 0.000 0.477 17 A N 1.365 124.165 122.820 -0.034 0.000 2.194 17 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 17 A C 2.092 179.655 177.584 -0.034 0.000 1.162 17 A CA 0.925 52.940 52.037 -0.037 0.000 0.674 17 A CB -0.269 18.707 19.000 -0.041 0.000 0.789 17 A HN 0.153 nan 8.150 nan 0.000 0.470 18 L N -1.820 119.381 121.223 -0.037 0.000 2.408 18 L HA 0.148 4.487 4.340 -0.000 0.000 0.215 18 L C 2.369 179.213 176.870 -0.044 0.000 1.081 18 L CA 0.858 55.675 54.840 -0.039 0.000 0.840 18 L CB -1.183 40.850 42.059 -0.044 0.000 1.002 18 L HN 0.439 nan 8.230 nan 0.000 0.468 19 M N -0.529 119.040 119.600 -0.052 0.000 2.213 19 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 19 M C 1.669 177.954 176.300 -0.025 0.000 1.062 19 M CA 1.237 56.507 55.300 -0.049 0.000 1.105 19 M CB -0.413 32.159 32.600 -0.047 0.000 1.385 19 M HN 0.431 nan 8.290 nan 0.000 0.417 20 G N 0.953 109.739 108.800 -0.023 0.000 2.561 20 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.289 20 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.289 20 G C 0.284 175.178 174.900 -0.011 0.000 1.169 20 G CA 0.436 45.526 45.100 -0.016 0.000 0.980 20 G HN 0.383 nan 8.290 nan 0.000 0.550 21 D N 1.841 122.238 120.400 -0.005 0.000 2.194 21 D HA 0.177 4.817 4.640 -0.000 0.000 0.204 21 D C 1.862 178.166 176.300 0.006 0.000 0.964 21 D CA 1.280 55.279 54.000 -0.001 0.000 0.846 21 D CB -0.850 39.950 40.800 -0.000 0.000 0.962 21 D HN 0.722 nan 8.370 nan 0.000 0.490 22 G N 1.257 110.065 108.800 0.013 0.000 2.664 22 G HA2 0.063 4.023 3.960 -0.000 0.000 0.242 22 G HA3 0.063 4.023 3.960 -0.000 0.000 0.242 22 G C 0.458 175.381 174.900 0.038 0.000 1.225 22 G CA -0.142 44.977 45.100 0.032 0.000 0.849 22 G HN 0.079 nan 8.290 nan 0.000 0.581 23 D N -1.823 118.616 120.400 0.065 0.000 2.388 23 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 23 D C -0.244 176.150 176.300 0.157 0.000 1.133 23 D CA -0.296 53.748 54.000 0.074 0.000 0.831 23 D CB -0.030 40.802 40.800 0.052 0.000 0.962 23 D HN 0.325 nan 8.370 nan 0.000 0.502 24 Y N -0.462 119.832 120.300 -0.009 0.000 2.604 24 Y HA 0.415 4.965 4.550 -0.000 0.000 0.331 24 Y C 0.698 176.599 175.900 0.002 0.000 1.158 24 Y CA 0.197 58.294 58.100 -0.005 0.000 1.056 24 Y CB 1.162 39.619 38.460 -0.005 0.000 1.330 24 Y HN 0.144 nan 8.280 nan 0.000 0.457 25 G N 3.419 111.555 108.800 -1.105 0.000 2.550 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.277 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.277 25 G C -1.083 173.658 174.900 -0.266 0.000 1.190 25 G CA 0.178 44.839 45.100 -0.732 0.000 0.971 25 G HN 0.921 nan 8.290 nan 0.000 0.559 26 I N 1.061 121.556 120.570 -0.125 0.000 2.436 26 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 26 I C -0.861 175.242 176.117 -0.024 0.000 1.010 26 I CA -0.612 60.649 61.300 -0.065 0.000 1.098 26 I CB 1.934 39.905 38.000 -0.048 0.000 1.266 26 I HN 0.485 nan 8.210 nan 0.000 0.434 27 D N 9.250 129.637 120.400 -0.021 0.000 2.336 27 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 27 D C -1.541 174.756 176.300 -0.006 0.000 1.213 27 D CA -2.155 51.840 54.000 -0.007 0.000 0.870 27 D CB 1.596 42.391 40.800 -0.009 0.000 1.076 27 D HN 0.204 nan 8.370 nan 0.000 0.483 28 P HA -0.181 nan 4.420 nan 0.000 0.219 28 P C 1.221 178.521 177.300 -0.001 0.000 1.146 28 P CA 0.889 63.989 63.100 0.001 0.000 0.808 28 P CB 0.373 32.075 31.700 0.005 0.000 0.779 29 K N 0.450 120.848 120.400 -0.003 0.000 2.031 29 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 29 K C 1.912 178.507 176.600 -0.007 0.000 1.049 29 K CA 1.147 57.430 56.287 -0.006 0.000 0.939 29 K CB -0.654 31.842 32.500 -0.008 0.000 0.717 29 K HN -0.057 nan 8.250 nan 0.000 0.438 30 V N 2.073 121.982 119.914 -0.008 0.000 2.287 30 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 30 V C 2.489 178.581 176.094 -0.003 0.000 1.053 30 V CA 1.970 64.265 62.300 -0.008 0.000 1.027 30 V CB -0.402 31.413 31.823 -0.013 0.000 0.646 30 V HN 0.377 nan 8.190 nan 0.000 0.447 31 I N 0.127 120.696 120.570 -0.003 0.000 2.439 31 I HA -0.197 3.972 4.170 -0.000 0.000 0.251 31 I C 2.235 178.359 176.117 0.012 0.000 1.139 31 I CA 1.491 62.792 61.300 0.001 0.000 1.438 31 I CB -0.101 37.896 38.000 -0.004 0.000 1.085 31 I HN 0.365 nan 8.210 nan 0.000 0.427 32 N N 1.120 119.828 118.700 0.012 0.000 2.216 32 N HA -0.228 4.512 4.740 -0.000 0.000 0.183 32 N C 2.038 177.571 175.510 0.038 0.000 1.017 32 N CA 1.261 54.325 53.050 0.023 0.000 0.861 32 N CB -0.189 38.306 38.487 0.013 0.000 0.986 32 N HN 0.279 nan 8.380 nan 0.000 0.428 33 R N 0.198 120.709 120.500 0.019 0.000 2.073 33 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 33 R C 2.000 178.340 176.300 0.068 0.000 1.134 33 R CA 1.022 57.134 56.100 0.020 0.000 0.952 33 R CB -0.548 29.749 30.300 -0.005 0.000 0.850 33 R HN 0.260 nan 8.270 nan 0.000 0.433 34 L N 0.885 122.136 121.223 0.048 0.000 2.046 34 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 34 L C 2.279 179.185 176.870 0.060 0.000 1.077 34 L CA 2.239 57.109 54.840 0.050 0.000 0.747 34 L CB -1.298 40.777 42.059 0.025 0.000 0.896 34 L HN 0.415 nan 8.230 nan 0.000 0.432 35 A N -0.936 121.917 122.820 0.055 0.000 1.940 35 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 35 A C 2.280 179.902 177.584 0.064 0.000 1.176 35 A CA 1.683 53.747 52.037 0.045 0.000 0.631 35 A CB -1.018 18.004 19.000 0.036 0.000 0.814 35 A HN 0.707 nan 8.150 nan 0.000 0.446 36 H N -0.165 118.907 119.070 0.003 0.000 2.326 36 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 36 H C 1.828 177.162 175.328 0.009 0.000 1.081 36 H CA 1.761 57.813 56.048 0.006 0.000 1.334 36 H CB 0.006 29.773 29.762 0.007 0.000 1.385 36 H HN 0.436 nan 8.280 nan 0.000 0.504 37 E N 0.397 120.700 120.200 0.172 0.000 2.085 37 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 37 E C 2.608 179.220 176.600 0.020 0.000 0.994 37 E CA 0.888 57.349 56.400 0.102 0.000 0.801 37 E CB -0.388 29.380 29.700 0.114 0.000 0.743 37 E HN 0.323 nan 8.360 nan 0.000 0.453 38 V N 1.352 121.275 119.914 0.015 0.000 2.358 38 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 38 V C 2.429 178.499 176.094 -0.039 0.000 1.047 38 V CA 1.153 63.448 62.300 -0.007 0.000 1.035 38 V CB -0.364 31.457 31.823 -0.003 0.000 0.658 38 V HN 0.170 nan 8.190 nan 0.000 0.452 39 I N 0.167 120.700 120.570 -0.062 0.000 2.286 39 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 39 I C 2.586 178.636 176.117 -0.112 0.000 1.115 39 I CA 1.855 63.103 61.300 -0.087 0.000 1.392 39 I CB -0.176 37.762 38.000 -0.103 0.000 1.065 39 I HN 0.437 nan 8.210 nan 0.000 0.418 40 E N 1.222 121.327 120.200 -0.157 0.000 2.150 40 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 40 E C 2.213 178.767 176.600 -0.078 0.000 0.985 40 E CA 1.129 57.447 56.400 -0.138 0.000 0.814 40 E CB 0.006 29.608 29.700 -0.164 0.000 0.752 40 E HN 0.470 nan 8.360 nan 0.000 0.466 41 A N 1.118 123.900 122.820 -0.064 0.000 1.898 41 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 41 A C 2.175 179.734 177.584 -0.042 0.000 1.181 41 A CA 1.734 53.737 52.037 -0.057 0.000 0.620 41 A CB -0.680 18.295 19.000 -0.041 0.000 0.819 41 A HN 0.453 nan 8.150 nan 0.000 0.442 42 Q N -0.330 119.449 119.800 -0.036 0.000 2.172 42 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 42 Q C 1.907 177.897 176.000 -0.018 0.000 0.964 42 Q CA 1.887 57.676 55.803 -0.023 0.000 0.855 42 Q CB -0.365 28.359 28.738 -0.025 0.000 0.918 42 Q HN 0.716 nan 8.270 nan 0.000 0.444 43 Q N -0.430 119.353 119.800 -0.028 0.000 2.291 43 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 43 Q C 1.553 177.555 176.000 0.003 0.000 0.970 43 Q CA 0.962 56.754 55.803 -0.018 0.000 0.876 43 Q CB -0.007 28.712 28.738 -0.033 0.000 0.935 43 Q HN 0.565 nan 8.270 nan 0.000 0.455 44 A N -0.325 122.498 122.820 0.005 0.000 2.238 44 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 44 A C 1.421 179.033 177.584 0.047 0.000 1.177 44 A CA 0.788 52.850 52.037 0.041 0.000 0.804 44 A CB -0.217 18.793 19.000 0.016 0.000 0.823 44 A HN 0.442 nan 8.150 nan 0.000 0.482 45 G N -2.036 106.779 108.800 0.025 0.000 2.194 45 G HA2 0.091 4.051 3.960 -0.000 0.000 0.236 45 G HA3 0.091 4.051 3.960 -0.000 0.000 0.236 45 G C 0.487 175.403 174.900 0.027 0.000 0.987 45 G CA 0.115 45.232 45.100 0.028 0.000 0.635 45 G HN 1.595 nan 8.290 nan 0.000 0.520 46 A N 0.214 123.046 122.820 0.020 0.000 2.477 46 A HA 0.585 4.905 4.320 -0.000 0.000 0.246 46 A C 0.552 178.149 177.584 0.021 0.000 1.078 46 A CA 0.491 52.542 52.037 0.023 0.000 0.770 46 A CB 0.201 19.206 19.000 0.009 0.000 1.011 46 A HN 0.524 nan 8.150 nan 0.000 0.494 47 Q N 1.287 121.107 119.800 0.033 0.000 2.361 47 Q HA 0.417 4.757 4.340 -0.000 0.000 0.250 47 Q C -0.987 175.033 176.000 0.033 0.000 1.023 47 Q CA -0.252 55.572 55.803 0.035 0.000 0.915 47 Q CB 1.305 30.073 28.738 0.049 0.000 1.238 47 Q HN 0.498 nan 8.270 nan 0.000 0.451 48 V N 2.149 122.071 119.914 0.015 0.000 2.370 48 V HA 0.653 4.773 4.120 -0.000 0.000 0.283 48 V C -0.125 175.958 176.094 -0.017 0.000 1.023 48 V CA -0.656 61.646 62.300 0.003 0.000 0.857 48 V CB 1.291 33.107 31.823 -0.012 0.000 0.985 48 V HN 0.793 nan 8.190 nan 0.000 0.443 49 A N 5.459 128.280 122.820 0.001 0.000 2.340 49 A HA 0.948 5.268 4.320 -0.000 0.000 0.331 49 A C -1.229 176.334 177.584 -0.035 0.000 1.140 49 A CA -0.554 51.451 52.037 -0.053 0.000 0.801 49 A CB 1.290 20.370 19.000 0.134 0.000 1.234 49 A HN 0.629 nan 8.150 nan 0.000 0.469 50 L N 1.370 122.523 121.223 -0.117 0.000 2.386 50 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 50 L C -0.824 176.058 176.870 0.020 0.000 0.993 50 L CA -0.322 54.497 54.840 -0.035 0.000 0.819 50 L CB 2.199 44.219 42.059 -0.065 0.000 1.294 50 L HN 0.431 nan 8.230 nan 0.000 0.414 51 V N 4.840 124.798 119.914 0.073 0.000 2.525 51 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 51 V C -0.402 175.726 176.094 0.057 0.000 1.034 51 V CA -0.484 61.872 62.300 0.094 0.000 0.863 51 V CB 1.906 33.807 31.823 0.129 0.000 0.999 51 V HN 0.501 nan 8.190 nan 0.000 0.423 52 I N 3.541 124.137 120.570 0.042 0.000 2.433 52 I HA 0.600 4.769 4.170 -0.000 0.000 0.292 52 I C 1.016 177.150 176.117 0.029 0.000 1.001 52 I CA -0.427 60.889 61.300 0.026 0.000 1.119 52 I CB 2.056 40.062 38.000 0.010 0.000 1.289 52 I HN 0.700 nan 8.210 nan 0.000 0.438 53 G N 2.976 111.793 108.800 0.028 0.000 2.570 53 G HA2 0.375 4.335 3.960 -0.000 0.000 0.276 53 G HA3 0.375 4.335 3.960 -0.000 0.000 0.276 53 G C 0.752 175.670 174.900 0.030 0.000 1.346 53 G CA 0.044 45.164 45.100 0.034 0.000 1.034 53 G HN 0.828 nan 8.290 nan 0.000 0.512 54 G N -1.702 107.128 108.800 0.050 0.000 3.228 54 G HA2 0.337 4.297 3.960 -0.000 0.000 0.245 54 G HA3 0.337 4.297 3.960 -0.000 0.000 0.245 54 G C 1.286 176.246 174.900 0.100 0.000 1.051 54 G CA 1.006 46.144 45.100 0.063 0.000 0.809 54 G HN 0.942 nan 8.290 nan 0.000 0.531 55 G N 1.571 110.423 108.800 0.086 0.000 2.535 55 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 55 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 55 G C 1.388 176.288 174.900 0.001 0.000 1.122 55 G CA 1.065 46.206 45.100 0.068 0.000 0.769 55 G HN 0.681 nan 8.290 nan 0.000 0.549 56 N N -0.522 118.154 118.700 -0.041 0.000 2.409 56 N HA 0.117 4.857 4.740 -0.000 0.000 0.179 56 N C 1.806 177.159 175.510 -0.263 0.000 1.032 56 N CA 0.433 53.401 53.050 -0.136 0.000 0.898 56 N CB -0.060 38.332 38.487 -0.158 0.000 0.971 56 N HN 0.398 nan 8.380 nan 0.000 0.441 57 I N -1.047 119.448 120.570 -0.124 0.000 3.443 57 I HA 0.114 4.284 4.170 -0.000 0.000 0.277 57 I C 0.023 176.252 176.117 0.185 0.000 1.169 57 I CA -0.260 60.999 61.300 -0.068 0.000 1.419 57 I CB 0.293 38.276 38.000 -0.029 0.000 1.331 57 I HN 0.025 nan 8.210 nan 0.000 0.458 58 F N 5.691 125.655 119.950 0.022 0.000 2.619 58 F HA 0.281 4.808 4.527 -0.000 0.000 0.350 58 F C 0.587 176.415 175.800 0.046 0.000 1.259 58 F CA -0.338 57.688 58.000 0.043 0.000 1.204 58 F CB -0.362 38.651 39.000 0.022 0.000 1.556 58 F HN 0.015 nan 8.300 nan 0.000 0.650 59 R N 3.502 123.901 120.500 -0.168 0.000 2.716 59 R HA 0.769 5.109 4.340 -0.000 0.000 0.271 59 R C -0.529 175.708 176.300 -0.106 0.000 1.028 59 R CA -0.604 55.372 56.100 -0.207 0.000 0.883 59 R CB 1.131 31.393 30.300 -0.063 0.000 1.250 59 R HN 0.758 nan 8.270 nan 0.000 0.465 60 G N -0.482 108.252 108.800 -0.111 0.000 2.712 60 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 60 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 60 G C 0.527 175.371 174.900 -0.093 0.000 1.321 60 G CA -0.070 44.988 45.100 -0.070 0.000 0.813 60 G HN 1.149 nan 8.290 nan 0.000 0.599 61 A N 0.150 122.932 122.820 -0.062 0.000 2.070 61 A HA 0.284 4.604 4.320 -0.000 0.000 0.220 61 A C 2.685 180.248 177.584 -0.035 0.000 1.159 61 A CA 2.530 54.537 52.037 -0.051 0.000 0.656 61 A CB -0.568 18.412 19.000 -0.034 0.000 0.800 61 A HN 2.313 nan 8.150 nan 0.000 0.453 62 G N -0.716 108.068 108.800 -0.026 0.000 2.408 62 G HA2 0.078 4.038 3.960 -0.000 0.000 0.215 62 G HA3 0.078 4.038 3.960 -0.000 0.000 0.215 62 G C 1.472 176.387 174.900 0.026 0.000 1.156 62 G CA 0.889 45.989 45.100 -0.001 0.000 0.793 62 G HN 0.424 nan 8.290 nan 0.000 0.535 63 L N 0.069 121.301 121.223 0.014 0.000 2.265 63 L HA 0.332 4.672 4.340 -0.000 0.000 0.195 63 L C 2.213 179.094 176.870 0.019 0.000 1.083 63 L CA 0.629 55.527 54.840 0.097 0.000 0.798 63 L CB -0.054 42.087 42.059 0.137 0.000 0.989 63 L HN 0.141 nan 8.230 nan 0.000 0.472 64 A N 1.068 123.659 122.820 -0.382 0.000 3.135 64 A HA 0.552 4.872 4.320 -0.000 0.000 0.253 64 A C 0.564 178.041 177.584 -0.177 0.000 1.638 64 A CA -0.287 51.410 52.037 -0.567 0.000 1.295 64 A CB -1.042 17.436 19.000 -0.870 0.000 1.106 64 A HN 0.237 nan 8.150 nan 0.000 0.648 65 A N 0.556 123.354 122.820 -0.037 0.000 2.546 65 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 65 A C 1.691 179.276 177.584 0.002 0.000 1.063 65 A CA 0.550 52.582 52.037 -0.008 0.000 0.757 65 A CB 0.057 19.072 19.000 0.025 0.000 0.991 65 A HN 1.228 nan 8.150 nan 0.000 0.503 66 S N 2.816 118.511 115.700 -0.009 0.000 2.359 66 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 66 S C 1.245 175.855 174.600 0.017 0.000 1.038 66 S CA 1.727 59.926 58.200 -0.001 0.000 1.051 66 S CB -0.600 62.597 63.200 -0.005 0.000 0.944 66 S HN 1.548 nan 8.310 nan 0.000 0.433 67 G N 1.833 110.644 108.800 0.018 0.000 3.058 67 G HA2 0.568 4.528 3.960 -0.000 0.000 0.316 67 G HA3 0.568 4.528 3.960 -0.000 0.000 0.316 67 G C -0.693 174.227 174.900 0.033 0.000 0.951 67 G CA -0.512 44.603 45.100 0.024 0.000 1.535 67 G HN 0.547 nan 8.290 nan 0.000 0.500 68 M N 1.621 121.248 119.600 0.045 0.000 2.593 68 M HA 0.431 4.910 4.480 -0.000 0.000 0.290 68 M C -1.546 174.784 176.300 0.051 0.000 1.244 68 M CA -0.868 54.464 55.300 0.053 0.000 0.857 68 M CB 2.514 35.160 32.600 0.077 0.000 1.738 68 M HN 0.245 nan 8.290 nan 0.000 0.461 69 D N 1.966 122.390 120.400 0.040 0.000 2.434 69 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 69 D C 0.959 177.256 176.300 -0.005 0.000 1.185 69 D CA 0.566 54.582 54.000 0.027 0.000 0.886 69 D CB 0.845 41.657 40.800 0.020 0.000 1.148 69 D HN 0.568 nan 8.370 nan 0.000 0.483 70 R N 2.964 123.459 120.500 -0.008 0.000 2.115 70 R HA -0.085 4.254 4.340 -0.000 0.000 0.230 70 R C 1.628 177.750 176.300 -0.298 0.000 1.111 70 R CA 0.695 56.743 56.100 -0.087 0.000 0.976 70 R CB -0.012 30.281 30.300 -0.012 0.000 0.870 70 R HN 0.448 nan 8.270 nan 0.000 0.445 71 V N 0.548 120.266 119.914 -0.327 0.000 2.295 71 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 71 V C 2.497 178.282 176.094 -0.515 0.000 1.049 71 V CA 2.373 64.365 62.300 -0.514 0.000 1.024 71 V CB -0.704 30.934 31.823 -0.309 0.000 0.648 71 V HN 0.580 nan 8.190 nan 0.000 0.447 72 T N -1.531 112.879 114.554 -0.242 0.000 2.867 72 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 72 T C 1.943 176.546 174.700 -0.163 0.000 1.057 72 T CA 1.410 63.440 62.100 -0.117 0.000 1.136 72 T CB -0.748 68.116 68.868 -0.007 0.000 0.874 72 T HN 0.478 nan 8.240 nan 0.000 0.466 73 G N 1.370 110.062 108.800 -0.180 0.000 2.408 73 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.217 73 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.217 73 G C 1.306 175.869 174.900 -0.561 0.000 1.150 73 G CA 0.769 45.697 45.100 -0.287 0.000 0.776 73 G HN 0.429 nan 8.290 nan 0.000 0.542 74 D N 0.178 120.332 120.400 -0.410 0.000 2.117 74 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 74 D C 2.240 178.366 176.300 -0.290 0.000 0.982 74 D CA 0.746 54.520 54.000 -0.377 0.000 0.828 74 D CB -0.374 40.186 40.800 -0.400 0.000 0.967 74 D HN 0.238 nan 8.370 nan 0.000 0.464 75 H N 0.247 119.169 119.070 -0.246 0.000 2.319 75 H HA -0.069 4.486 4.556 -0.000 0.000 0.297 75 H C 2.281 177.471 175.328 -0.230 0.000 1.097 75 H CA 0.960 56.895 56.048 -0.188 0.000 1.285 75 H CB -0.528 29.154 29.762 -0.132 0.000 1.368 75 H HN 0.220 nan 8.280 nan 0.000 0.495 76 M N -0.493 118.978 119.600 -0.215 0.000 2.117 76 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 76 M C 2.637 178.719 176.300 -0.363 0.000 1.065 76 M CA 1.647 56.773 55.300 -0.289 0.000 1.114 76 M CB -0.449 31.908 32.600 -0.406 0.000 1.361 76 M HN 0.319 nan 8.290 nan 0.000 0.408 77 G N 0.057 108.490 108.800 -0.611 0.000 2.422 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G C 1.520 176.346 174.900 -0.124 0.000 1.146 77 G CA 0.639 45.531 45.100 -0.346 0.000 0.769 77 G HN 0.354 nan 8.290 nan 0.000 0.547 78 M N -0.102 119.436 119.600 -0.103 0.000 2.117 78 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 78 M C 2.535 178.822 176.300 -0.021 0.000 1.065 78 M CA 1.031 56.312 55.300 -0.032 0.000 1.114 78 M CB -0.369 32.233 32.600 0.003 0.000 1.361 78 M HN 0.142 nan 8.290 nan 0.000 0.408 79 L N -0.248 120.956 121.223 -0.032 0.000 2.093 79 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 79 L C 2.861 179.731 176.870 0.001 0.000 1.085 79 L CA 1.035 55.866 54.840 -0.015 0.000 0.755 79 L CB -0.932 41.117 42.059 -0.018 0.000 0.904 79 L HN 0.293 nan 8.230 nan 0.000 0.435 80 A N 0.395 123.217 122.820 0.003 0.000 1.940 80 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 80 A C 2.463 180.056 177.584 0.016 0.000 1.176 80 A CA 2.395 54.448 52.037 0.027 0.000 0.631 80 A CB -1.037 18.002 19.000 0.066 0.000 0.814 80 A HN 0.540 nan 8.150 nan 0.000 0.446 81 T N -2.653 111.909 114.554 0.013 0.000 2.867 81 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 81 T C 1.655 176.365 174.700 0.016 0.000 1.057 81 T CA 1.430 63.539 62.100 0.016 0.000 1.136 81 T CB -0.712 68.169 68.868 0.022 0.000 0.874 81 T HN 0.089 nan 8.240 nan 0.000 0.466 82 V N 1.581 121.503 119.914 0.014 0.000 2.358 82 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 82 V C 2.679 178.779 176.094 0.010 0.000 1.047 82 V CA 1.433 63.742 62.300 0.015 0.000 1.035 82 V CB -0.677 31.154 31.823 0.013 0.000 0.658 82 V HN 0.505 nan 8.190 nan 0.000 0.452 83 I N 0.516 121.092 120.570 0.009 0.000 2.179 83 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 83 I C 2.273 178.389 176.117 -0.001 0.000 1.088 83 I CA 2.075 63.379 61.300 0.007 0.000 1.357 83 I CB -0.672 37.336 38.000 0.014 0.000 1.051 83 I HN 0.400 nan 8.210 nan 0.000 0.409 84 N N 0.748 119.445 118.700 -0.006 0.000 2.104 84 N HA -0.175 4.564 4.740 -0.000 0.000 0.190 84 N C 1.967 177.471 175.510 -0.010 0.000 1.024 84 N CA 1.181 54.224 53.050 -0.013 0.000 0.853 84 N CB -0.175 38.304 38.487 -0.013 0.000 1.008 84 N HN 0.349 nan 8.380 nan 0.000 0.424 85 A N 0.819 123.636 122.820 -0.005 0.000 1.933 85 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 85 A C 1.990 179.564 177.584 -0.016 0.000 1.175 85 A CA 1.022 53.052 52.037 -0.011 0.000 0.628 85 A CB -0.463 18.535 19.000 -0.003 0.000 0.814 85 A HN 0.109 nan 8.150 nan 0.000 0.444 86 L N -0.460 120.757 121.223 -0.009 0.000 2.046 86 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 86 L C 2.941 179.804 176.870 -0.010 0.000 1.077 86 L CA 1.859 56.693 54.840 -0.009 0.000 0.747 86 L CB -1.185 40.872 42.059 -0.002 0.000 0.896 86 L HN 0.409 nan 8.230 nan 0.000 0.432 87 A N -1.571 121.244 122.820 -0.009 0.000 1.898 87 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 87 A C 2.284 179.862 177.584 -0.011 0.000 1.181 87 A CA 1.527 53.559 52.037 -0.008 0.000 0.620 87 A CB -0.415 18.579 19.000 -0.010 0.000 0.819 87 A HN 0.288 nan 8.150 nan 0.000 0.442 88 M N -0.636 118.955 119.600 -0.015 0.000 2.080 88 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 88 M C 2.386 178.672 176.300 -0.023 0.000 1.068 88 M CA 2.094 57.383 55.300 -0.018 0.000 1.109 88 M CB -1.099 31.487 32.600 -0.022 0.000 1.342 88 M HN 0.723 nan 8.290 nan 0.000 0.405 89 Q N 0.120 119.902 119.800 -0.029 0.000 2.077 89 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 89 Q C 1.553 177.538 176.000 -0.025 0.000 0.989 89 Q CA 2.543 58.325 55.803 -0.035 0.000 0.853 89 Q CB -0.129 28.587 28.738 -0.037 0.000 0.907 89 Q HN 0.520 nan 8.270 nan 0.000 0.418 90 D N -0.848 119.541 120.400 -0.017 0.000 2.097 90 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 90 D C 1.782 178.077 176.300 -0.008 0.000 0.989 90 D CA 1.646 55.639 54.000 -0.011 0.000 0.827 90 D CB -0.166 40.630 40.800 -0.007 0.000 0.966 90 D HN 0.420 nan 8.370 nan 0.000 0.456 91 A N -0.002 122.815 122.820 -0.006 0.000 1.908 91 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 91 A C 2.324 179.908 177.584 -0.001 0.000 1.181 91 A CA 1.151 53.188 52.037 0.000 0.000 0.627 91 A CB -0.891 18.111 19.000 0.003 0.000 0.818 91 A HN 0.356 nan 8.150 nan 0.000 0.445 92 L N -0.911 120.307 121.223 -0.009 0.000 2.005 92 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 92 L C 2.607 179.468 176.870 -0.015 0.000 1.072 92 L CA 1.702 56.534 54.840 -0.013 0.000 0.744 92 L CB -0.546 41.498 42.059 -0.025 0.000 0.895 92 L HN 0.449 nan 8.230 nan 0.000 0.433 93 E N -0.180 120.009 120.200 -0.018 0.000 2.209 93 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 93 E C 2.024 178.618 176.600 -0.010 0.000 0.993 93 E CA 0.939 57.328 56.400 -0.018 0.000 0.819 93 E CB 0.035 29.723 29.700 -0.020 0.000 0.745 93 E HN 0.234 nan 8.360 nan 0.000 0.477 94 K N 0.383 120.780 120.400 -0.005 0.000 2.283 94 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 94 K C 1.259 177.861 176.600 0.004 0.000 1.048 94 K CA 0.653 56.940 56.287 0.000 0.000 0.948 94 K CB 0.237 32.739 32.500 0.004 0.000 0.742 94 K HN 0.071 nan 8.250 nan 0.000 0.458 95 L N -1.131 120.093 121.223 0.002 0.000 2.700 95 L HA 0.274 4.614 4.340 -0.000 0.000 0.234 95 L C 0.764 177.631 176.870 -0.005 0.000 1.156 95 L CA 0.181 55.023 54.840 0.005 0.000 0.946 95 L CB 0.591 42.656 42.059 0.010 0.000 1.216 95 L HN 0.391 nan 8.230 nan 0.000 0.493 96 G N 0.255 109.051 108.800 -0.007 0.000 2.157 96 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 96 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 96 G C 0.349 175.240 174.900 -0.015 0.000 0.979 96 G CA 0.036 45.130 45.100 -0.010 0.000 0.650 96 G HN 0.482 nan 8.290 nan 0.000 0.529 97 A N 0.067 122.876 122.820 -0.019 0.000 2.322 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.269 97 A C 0.453 178.020 177.584 -0.029 0.000 1.094 97 A CA -0.240 51.782 52.037 -0.025 0.000 0.807 97 A CB 0.589 19.571 19.000 -0.030 0.000 1.047 97 A HN 0.200 nan 8.150 nan 0.000 0.487 98 K N 1.269 121.651 120.400 -0.031 0.000 2.227 98 K HA 0.533 4.853 4.320 -0.000 0.000 0.280 98 K C -0.859 175.702 176.600 -0.064 0.000 1.041 98 K CA -0.208 56.054 56.287 -0.041 0.000 0.905 98 K CB 1.232 33.714 32.500 -0.029 0.000 1.068 98 K HN 0.351 nan 8.250 nan 0.000 0.470 99 V N 3.314 123.177 119.914 -0.085 0.000 2.876 99 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 99 V C -0.363 175.631 176.094 -0.167 0.000 1.085 99 V CA -1.087 61.145 62.300 -0.113 0.000 0.945 99 V CB 2.374 34.145 31.823 -0.085 0.000 1.017 99 V HN 0.583 nan 8.190 nan 0.000 0.428 100 R N 1.846 122.216 120.500 -0.216 0.000 2.538 100 R HA 0.607 4.947 4.340 -0.000 0.000 0.292 100 R C -1.455 174.740 176.300 -0.175 0.000 1.008 100 R CA -0.598 55.344 56.100 -0.264 0.000 0.896 100 R CB 2.083 32.040 30.300 -0.571 0.000 1.187 100 R HN 0.489 nan 8.270 nan 0.000 0.440 101 V N 4.983 124.835 119.914 -0.102 0.000 2.407 101 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 101 V C 0.333 176.447 176.094 0.033 0.000 1.037 101 V CA -0.303 61.969 62.300 -0.046 0.000 0.900 101 V CB 1.327 33.135 31.823 -0.024 0.000 0.983 101 V HN 0.597 nan 8.190 nan 0.000 0.459 102 M N 3.989 123.661 119.600 0.121 0.000 2.253 102 M HA 0.427 4.907 4.480 -0.000 0.000 0.314 102 M C -0.342 176.138 176.300 0.300 0.000 1.019 102 M CA -0.066 55.397 55.300 0.272 0.000 0.932 102 M CB 2.135 35.032 32.600 0.495 0.000 1.606 102 M HN 0.575 nan 8.290 nan 0.000 0.430 103 S N 1.051 116.879 115.700 0.213 0.000 2.509 103 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 103 S C 0.883 175.572 174.600 0.148 0.000 1.118 103 S CA -0.278 58.012 58.200 0.150 0.000 1.074 103 S CB 1.618 64.870 63.200 0.087 0.000 1.038 103 S HN 0.786 nan 8.310 nan 0.000 0.498 104 A N 4.093 126.958 122.820 0.074 0.000 2.070 104 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 104 A C 0.959 178.562 177.584 0.033 0.000 1.159 104 A CA 0.908 52.958 52.037 0.022 0.000 0.656 104 A CB -0.737 18.228 19.000 -0.058 0.000 0.800 104 A HN 0.880 nan 8.150 nan 0.000 0.453 105 I N -2.906 117.682 120.570 0.031 0.000 2.404 105 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 105 I C -0.807 175.324 176.117 0.024 0.000 0.992 105 I CA -1.045 60.265 61.300 0.016 0.000 1.149 105 I CB 1.530 39.522 38.000 -0.013 0.000 1.315 105 I HN -0.096 nan 8.210 nan 0.000 0.446 106 K N 7.186 127.598 120.400 0.020 0.000 2.447 106 K HA 0.379 4.699 4.320 -0.000 0.000 0.281 106 K C -0.713 175.891 176.600 0.007 0.000 1.031 106 K CA 0.285 56.584 56.287 0.020 0.000 1.019 106 K CB 0.647 33.155 32.500 0.013 0.000 0.918 106 K HN 0.629 nan 8.250 nan 0.000 0.476 107 I N 2.720 123.298 120.570 0.012 0.000 2.603 107 I HA 0.040 4.210 4.170 -0.000 0.000 0.276 107 I C -0.120 176.003 176.117 0.009 0.000 1.133 107 I CA -0.652 60.651 61.300 0.005 0.000 1.070 107 I CB 1.115 39.117 38.000 0.004 0.000 1.215 107 I HN 0.649 nan 8.210 nan 0.000 0.487 108 N N 4.130 122.834 118.700 0.006 0.000 2.454 108 N HA -0.081 4.659 4.740 -0.000 0.000 0.254 108 N C 0.719 176.233 175.510 0.007 0.000 1.228 108 N CA 1.371 54.425 53.050 0.008 0.000 0.900 108 N CB 0.912 39.402 38.487 0.005 0.000 1.089 108 N HN 0.793 nan 8.380 nan 0.000 0.449 109 D N 1.386 121.791 120.400 0.008 0.000 2.527 109 D HA -0.233 4.407 4.640 -0.000 0.000 0.160 109 D C 1.087 177.391 176.300 0.006 0.000 1.646 109 D CA 1.840 55.844 54.000 0.006 0.000 1.652 109 D CB -0.902 39.900 40.800 0.004 0.000 1.337 109 D HN 0.303 nan 8.370 nan 0.000 0.432 110 V N -0.385 119.533 119.914 0.007 0.000 2.407 110 V HA 0.055 4.175 4.120 -0.000 0.000 0.245 110 V C 1.402 177.501 176.094 0.008 0.000 1.041 110 V CA 1.559 63.863 62.300 0.006 0.000 1.040 110 V CB -0.297 31.530 31.823 0.007 0.000 0.671 110 V HN 0.727 nan 8.190 nan 0.000 0.455 111 C N -2.550 116.758 119.300 0.015 0.000 3.292 111 C HA 0.556 5.016 4.460 -0.000 0.000 0.338 111 C C -0.472 174.539 174.990 0.034 0.000 1.323 111 C CA -1.436 57.594 59.018 0.020 0.000 1.232 111 C CB 1.075 28.831 27.740 0.026 0.000 1.517 111 C HN 0.360 nan 8.230 nan 0.000 0.470 112 E N 0.800 121.027 120.200 0.044 0.000 2.383 112 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 112 E C -0.498 176.158 176.600 0.094 0.000 1.050 112 E CA 0.184 56.623 56.400 0.065 0.000 0.896 112 E CB 0.663 30.412 29.700 0.080 0.000 0.982 112 E HN 0.679 nan 8.360 nan 0.000 0.424 113 D N 1.645 122.095 120.400 0.084 0.000 2.345 113 D HA 0.035 4.675 4.640 -0.000 0.000 0.247 113 D C -1.010 175.378 176.300 0.147 0.000 1.108 113 D CA -0.261 53.802 54.000 0.105 0.000 0.894 113 D CB 0.392 41.230 40.800 0.063 0.000 1.203 113 D HN 0.190 nan 8.370 nan 0.000 0.430 114 F N 4.803 124.792 119.950 0.066 0.000 2.543 114 F HA 0.260 4.787 4.527 -0.000 0.000 0.375 114 F C -0.350 175.471 175.800 0.035 0.000 1.075 114 F CA -0.121 57.924 58.000 0.074 0.000 1.225 114 F CB 0.178 39.193 39.000 0.025 0.000 1.099 114 F HN 0.288 nan 8.300 nan 0.000 0.561 115 I N 7.641 127.740 120.570 -0.786 0.000 2.548 115 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 115 I C 0.641 176.174 176.117 -0.974 0.000 1.103 115 I CA -0.861 60.004 61.300 -0.726 0.000 1.049 115 I CB 1.444 39.276 38.000 -0.280 0.000 1.232 115 I HN 0.854 nan 8.210 nan 0.000 0.429 116 R N 6.082 126.058 120.500 -0.873 0.000 2.097 116 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 116 R C 1.567 177.715 176.300 -0.254 0.000 1.135 116 R CA 2.217 58.023 56.100 -0.490 0.000 0.934 116 R CB -0.045 30.207 30.300 -0.081 0.000 0.846 116 R HN 0.713 nan 8.270 nan 0.000 0.431 117 R N 0.078 120.462 120.500 -0.194 0.000 2.127 117 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 117 R C 2.412 178.613 176.300 -0.166 0.000 1.134 117 R CA 1.513 57.532 56.100 -0.133 0.000 0.975 117 R CB -0.562 29.673 30.300 -0.110 0.000 0.865 117 R HN 0.371 nan 8.270 nan 0.000 0.447 118 R N 0.629 120.992 120.500 -0.229 0.000 2.093 118 R HA 0.015 4.355 4.340 -0.000 0.000 0.224 118 R C 2.239 178.355 176.300 -0.307 0.000 1.101 118 R CA 1.052 56.978 56.100 -0.289 0.000 0.979 118 R CB -0.090 30.059 30.300 -0.252 0.000 0.877 118 R HN 0.224 nan 8.270 nan 0.000 0.441 119 A N 1.361 124.092 122.820 -0.148 0.000 1.902 119 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 119 A C 1.991 179.640 177.584 0.108 0.000 1.181 119 A CA 1.075 53.178 52.037 0.109 0.000 0.623 119 A CB -0.382 18.765 19.000 0.245 0.000 0.818 119 A HN 0.211 nan 8.150 nan 0.000 0.443 120 I N -0.201 120.390 120.570 0.034 0.000 2.163 120 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 120 I C 2.558 178.677 176.117 0.004 0.000 1.085 120 I CA 1.654 62.978 61.300 0.040 0.000 1.347 120 I CB -1.406 36.600 38.000 0.010 0.000 1.044 120 I HN 0.352 nan 8.210 nan 0.000 0.408 121 R N -0.267 120.188 120.500 -0.075 0.000 2.096 121 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 121 R C 2.312 178.575 176.300 -0.062 0.000 1.127 121 R CA 1.340 57.379 56.100 -0.102 0.000 0.968 121 R CB -0.508 29.684 30.300 -0.181 0.000 0.861 121 R HN 0.527 nan 8.270 nan 0.000 0.440 122 H N -0.273 118.802 119.070 0.008 0.000 2.321 122 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 122 H C 1.835 177.169 175.328 0.009 0.000 1.087 122 H CA 1.059 57.110 56.048 0.005 0.000 1.319 122 H CB 0.108 29.873 29.762 0.005 0.000 1.379 122 H HN -0.006 nan 8.280 nan 0.000 0.501 123 L N 1.270 122.584 121.223 0.152 0.000 2.013 123 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 123 L C 2.364 179.272 176.870 0.064 0.000 1.073 123 L CA 1.892 56.789 54.840 0.094 0.000 0.753 123 L CB -1.059 41.060 42.059 0.100 0.000 0.890 123 L HN 0.552 nan 8.230 nan 0.000 0.432 124 E N -0.839 119.392 120.200 0.051 0.000 2.418 124 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 124 E C 1.431 178.050 176.600 0.031 0.000 1.026 124 E CA 0.710 57.130 56.400 0.034 0.000 0.862 124 E CB -0.250 29.463 29.700 0.021 0.000 0.799 124 E HN 0.418 nan 8.360 nan 0.000 0.518 125 K N 0.241 120.666 120.400 0.043 0.000 2.458 125 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 125 K C 0.828 177.451 176.600 0.038 0.000 1.024 125 K CA 0.398 56.711 56.287 0.042 0.000 1.108 125 K CB 0.419 32.956 32.500 0.061 0.000 0.846 125 K HN 0.346 nan 8.250 nan 0.000 0.518 126 G N 2.014 110.835 108.800 0.036 0.000 2.162 126 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 126 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 126 G C -0.152 174.756 174.900 0.014 0.000 0.976 126 G CA -0.005 45.108 45.100 0.022 0.000 0.655 126 G HN 0.301 nan 8.290 nan 0.000 0.533 127 R N -0.345 120.168 120.500 0.023 0.000 2.490 127 R HA 0.600 4.940 4.340 -0.000 0.000 0.278 127 R C 0.707 176.992 176.300 -0.024 0.000 1.069 127 R CA -0.586 55.510 56.100 -0.008 0.000 1.080 127 R CB 0.920 31.208 30.300 -0.019 0.000 1.030 127 R HN 0.294 nan 8.270 nan 0.000 0.491 128 I N 1.935 122.470 120.570 -0.058 0.000 2.496 128 I HA 0.145 4.314 4.170 -0.000 0.000 0.285 128 I C 0.346 176.378 176.117 -0.142 0.000 1.080 128 I CA -0.034 61.217 61.300 -0.082 0.000 1.404 128 I CB 1.222 39.177 38.000 -0.075 0.000 1.403 128 I HN 0.615 nan 8.210 nan 0.000 0.539 129 A N 8.193 130.897 122.820 -0.193 0.000 2.276 129 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 129 A C -0.460 176.781 177.584 -0.571 0.000 1.229 129 A CA -0.439 51.374 52.037 -0.374 0.000 0.851 129 A CB 0.297 19.062 19.000 -0.392 0.000 1.165 129 A HN 0.680 nan 8.150 nan 0.000 0.513 130 I N 2.948 123.221 120.570 -0.495 0.000 2.382 130 I HA 0.345 4.514 4.170 -0.000 0.000 0.286 130 I C -1.201 174.710 176.117 -0.343 0.000 1.002 130 I CA -0.285 60.789 61.300 -0.377 0.000 1.135 130 I CB 1.217 39.119 38.000 -0.164 0.000 1.288 130 I HN 0.491 nan 8.210 nan 0.000 0.448 131 F N 5.000 124.970 119.950 0.033 0.000 2.408 131 F HA 0.740 5.266 4.527 -0.000 0.000 0.344 131 F C 0.567 176.366 175.800 -0.001 0.000 1.112 131 F CA -0.709 57.302 58.000 0.020 0.000 1.096 131 F CB 1.464 40.449 39.000 -0.026 0.000 1.129 131 F HN 0.395 nan 8.300 nan 0.000 0.486 132 A N 1.808 124.743 122.820 0.191 0.000 2.423 132 A HA 0.810 5.130 4.320 -0.000 0.000 0.304 132 A C 0.223 177.845 177.584 0.063 0.000 1.104 132 A CA -0.382 51.712 52.037 0.095 0.000 0.757 132 A CB 1.208 20.247 19.000 0.065 0.000 1.313 132 A HN 1.834 nan 8.150 nan 0.000 0.423 133 A N -0.317 122.523 122.820 0.034 0.000 3.031 133 A HA 0.305 4.625 4.320 -0.000 0.000 0.244 133 A C 2.093 179.673 177.584 -0.007 0.000 1.341 133 A CA 1.595 53.640 52.037 0.013 0.000 0.943 133 A CB -2.087 16.922 19.000 0.015 0.000 1.122 133 A HN 3.246 nan 8.150 nan 0.000 0.760 134 G N -1.263 107.530 108.800 -0.012 0.000 2.611 134 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.301 134 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.301 134 G C 1.550 176.383 174.900 -0.112 0.000 1.233 134 G CA 2.188 47.266 45.100 -0.037 0.000 0.993 134 G HN 2.281 nan 8.290 nan 0.000 0.553 135 T N -1.381 113.095 114.554 -0.129 0.000 3.113 135 T HA 0.424 4.773 4.350 -0.000 0.000 0.256 135 T C 2.445 177.039 174.700 -0.176 0.000 1.131 135 T CA 1.661 63.623 62.100 -0.229 0.000 1.074 135 T CB 0.100 68.728 68.868 -0.399 0.000 0.944 135 T HN 2.787 nan 8.240 nan 0.000 0.516 136 G N 1.136 109.881 108.800 -0.091 0.000 2.175 136 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 136 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 136 G C -0.145 174.755 174.900 0.001 0.000 0.982 136 G CA -0.135 44.941 45.100 -0.039 0.000 0.641 136 G HN 0.623 nan 8.290 nan 0.000 0.527 137 N N 1.253 119.947 118.700 -0.009 0.000 2.269 137 N HA 0.544 5.284 4.740 -0.000 0.000 0.304 137 N C -2.628 172.975 175.510 0.155 0.000 1.072 137 N CA -1.137 51.963 53.050 0.083 0.000 0.802 137 N CB 2.671 41.186 38.487 0.047 0.000 1.348 137 N HN 0.107 nan 8.380 nan 0.000 0.484 138 P HA 0.191 nan 4.420 nan 0.000 0.272 138 P C -0.318 176.955 177.300 -0.046 0.000 1.240 138 P CA 0.023 62.976 63.100 -0.246 0.000 0.791 138 P CB 0.444 31.760 31.700 -0.639 0.000 0.978 139 F N -4.018 115.938 119.950 0.011 0.000 2.840 139 F HA -0.193 4.334 4.527 -0.000 0.000 0.310 139 F C -0.041 175.564 175.800 -0.325 0.000 0.688 139 F CA 0.619 58.535 58.000 -0.141 0.000 1.286 139 F CB -2.823 36.052 39.000 -0.208 0.000 1.612 139 F HN 0.100 nan 8.300 nan 0.000 0.335 140 F N -0.400 119.591 119.950 0.067 0.000 2.520 140 F HA 0.541 5.068 4.527 -0.000 0.000 0.322 140 F C 0.771 176.584 175.800 0.021 0.000 1.103 140 F CA -1.056 56.974 58.000 0.051 0.000 0.926 140 F CB 1.728 40.747 39.000 0.032 0.000 1.154 140 F HN -0.204 nan 8.300 nan 0.000 0.453 141 T N 0.800 115.462 114.554 0.180 0.000 2.813 141 T HA 0.082 4.432 4.350 -0.000 0.000 0.297 141 T C 1.340 176.107 174.700 0.113 0.000 1.036 141 T CA -0.041 62.129 62.100 0.117 0.000 1.044 141 T CB 0.975 69.900 68.868 0.094 0.000 0.993 141 T HN 0.768 nan 8.240 nan 0.000 0.535 142 T N 2.625 117.227 114.554 0.080 0.000 2.788 142 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 142 T C 1.478 176.218 174.700 0.067 0.000 1.044 142 T CA 1.361 63.500 62.100 0.065 0.000 1.139 142 T CB -0.328 68.573 68.868 0.056 0.000 0.867 142 T HN 0.613 nan 8.240 nan 0.000 0.454 143 D N 1.112 121.559 120.400 0.078 0.000 2.123 143 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 143 D C 2.444 178.796 176.300 0.087 0.000 0.992 143 D CA 1.017 55.069 54.000 0.087 0.000 0.833 143 D CB -0.455 40.406 40.800 0.102 0.000 0.954 143 D HN 0.250 nan 8.370 nan 0.000 0.455 144 S N 0.024 115.790 115.700 0.110 0.000 2.359 144 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 144 S C 2.107 176.726 174.600 0.031 0.000 1.035 144 S CA 1.409 59.678 58.200 0.116 0.000 1.018 144 S CB -0.665 62.685 63.200 0.251 0.000 0.876 144 S HN 0.438 nan 8.310 nan 0.000 0.448 145 G N 1.036 109.843 108.800 0.012 0.000 2.422 145 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 145 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 145 G C 1.537 176.383 174.900 -0.089 0.000 1.146 145 G CA 0.987 46.042 45.100 -0.074 0.000 0.769 145 G HN 0.582 nan 8.290 nan 0.000 0.547 146 A N 1.183 123.993 122.820 -0.016 0.000 1.873 146 A HA 0.304 4.623 4.320 -0.000 0.000 0.215 146 A C 2.836 180.414 177.584 -0.011 0.000 1.186 146 A CA 2.219 54.261 52.037 0.008 0.000 0.616 146 A CB -0.847 18.186 19.000 0.055 0.000 0.823 146 A HN 0.758 nan 8.150 nan 0.000 0.442 147 A N -0.249 122.573 122.820 0.002 0.000 1.877 147 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 147 A C 2.221 179.772 177.584 -0.054 0.000 1.186 147 A CA 1.524 53.558 52.037 -0.005 0.000 0.620 147 A CB -0.716 18.294 19.000 0.017 0.000 0.822 147 A HN 0.523 nan 8.150 nan 0.000 0.443 148 L N -0.988 120.179 121.223 -0.092 0.000 1.989 148 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 148 L C 2.805 179.549 176.870 -0.210 0.000 1.071 148 L CA 1.787 56.538 54.840 -0.149 0.000 0.749 148 L CB -0.443 41.495 42.059 -0.201 0.000 0.890 148 L HN 0.343 nan 8.230 nan 0.000 0.431 149 R N -0.045 120.270 120.500 -0.308 0.000 2.091 149 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 149 R C 2.169 178.360 176.300 -0.182 0.000 1.136 149 R CA 1.516 57.344 56.100 -0.453 0.000 0.959 149 R CB -1.108 28.789 30.300 -0.673 0.000 0.856 149 R HN 0.512 nan 8.270 nan 0.000 0.437 150 A N 0.978 123.757 122.820 -0.067 0.000 1.877 150 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 150 A C 2.350 179.937 177.584 0.005 0.000 1.186 150 A CA 1.392 53.436 52.037 0.012 0.000 0.620 150 A CB -0.511 18.504 19.000 0.025 0.000 0.822 150 A HN 0.225 nan 8.150 nan 0.000 0.443 151 I N -0.487 120.068 120.570 -0.025 0.000 2.252 151 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 151 I C 2.411 178.523 176.117 -0.007 0.000 1.102 151 I CA 1.486 62.774 61.300 -0.019 0.000 1.385 151 I CB -0.395 37.581 38.000 -0.039 0.000 1.064 151 I HN 0.387 nan 8.210 nan 0.000 0.414 152 E N 0.970 121.157 120.200 -0.023 0.000 2.150 152 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 152 E C 2.084 178.732 176.600 0.079 0.000 0.985 152 E CA 1.404 57.823 56.400 0.031 0.000 0.814 152 E CB -0.124 29.610 29.700 0.056 0.000 0.752 152 E HN 0.660 nan 8.360 nan 0.000 0.466 153 I N -3.296 117.326 120.570 0.087 0.000 3.793 153 I HA 0.302 4.471 4.170 -0.000 0.000 0.315 153 I C 1.048 177.217 176.117 0.088 0.000 1.275 153 I CA 0.474 61.849 61.300 0.125 0.000 1.214 153 I CB 0.031 38.154 38.000 0.205 0.000 1.018 153 I HN 0.075 nan 8.210 nan 0.000 0.439 154 G N 2.139 110.976 108.800 0.061 0.000 2.225 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 154 G C 0.409 175.346 174.900 0.061 0.000 1.060 154 G CA 0.091 45.221 45.100 0.051 0.000 0.833 154 G HN 0.978 nan 8.290 nan 0.000 0.498 155 A N -0.200 122.660 122.820 0.066 0.000 2.540 155 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 155 A C 1.320 178.946 177.584 0.070 0.000 1.061 155 A CA 0.839 52.918 52.037 0.070 0.000 0.758 155 A CB 0.332 19.369 19.000 0.063 0.000 0.991 155 A HN 0.373 nan 8.150 nan 0.000 0.502 156 D N 0.488 120.944 120.400 0.093 0.000 2.347 156 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 156 D C 0.131 176.501 176.300 0.116 0.000 0.976 156 D CA 0.961 55.047 54.000 0.143 0.000 0.884 156 D CB 0.185 41.119 40.800 0.223 0.000 0.915 156 D HN 0.390 nan 8.370 nan 0.000 0.526 157 L N 0.865 122.087 121.223 -0.003 0.000 2.565 157 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 157 L C -1.802 175.010 176.870 -0.097 0.000 0.932 157 L CA -0.531 54.215 54.840 -0.157 0.000 0.878 157 L CB 2.796 44.513 42.059 -0.569 0.000 1.333 157 L HN -0.164 nan 8.230 nan 0.000 0.409 158 L N 4.792 125.979 121.223 -0.060 0.000 2.287 158 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 158 L C -1.355 175.505 176.870 -0.018 0.000 1.022 158 L CA -0.612 54.223 54.840 -0.009 0.000 0.814 158 L CB 1.305 43.386 42.059 0.038 0.000 1.217 158 L HN 0.515 nan 8.230 nan 0.000 0.420 159 L N 5.680 126.909 121.223 0.009 0.000 2.295 159 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 159 L C -0.237 176.767 176.870 0.223 0.000 1.035 159 L CA -0.098 54.798 54.840 0.093 0.000 0.806 159 L CB 1.423 43.509 42.059 0.045 0.000 1.214 159 L HN 0.451 nan 8.230 nan 0.000 0.426 160 K N 2.947 123.511 120.400 0.273 0.000 2.449 160 K HA 0.742 5.062 4.320 -0.000 0.000 0.257 160 K C -0.713 175.942 176.600 0.091 0.000 0.989 160 K CA -0.510 55.880 56.287 0.170 0.000 0.916 160 K CB 1.205 33.779 32.500 0.125 0.000 1.136 160 K HN 0.722 nan 8.250 nan 0.000 0.439 161 A N 3.210 125.981 122.820 -0.082 0.000 2.409 161 A HA 0.370 4.690 4.320 -0.000 0.000 0.267 161 A C 0.023 177.470 177.584 -0.228 0.000 1.127 161 A CA -0.032 51.739 52.037 -0.443 0.000 0.795 161 A CB 0.177 18.915 19.000 -0.437 0.000 1.061 161 A HN 0.836 nan 8.150 nan 0.000 0.502 162 T N -0.239 114.173 114.554 -0.238 0.000 2.838 162 T HA 0.489 4.838 4.350 -0.000 0.000 0.292 162 T C 0.685 175.318 174.700 -0.112 0.000 1.113 162 T CA -0.769 61.263 62.100 -0.114 0.000 1.008 162 T CB 1.324 70.167 68.868 -0.042 0.000 1.259 162 T HN 0.521 nan 8.240 nan 0.000 0.520 163 K N 0.013 120.375 120.400 -0.064 0.000 2.025 163 K HA 0.093 4.413 4.320 -0.000 0.000 0.207 163 K C 0.646 177.227 176.600 -0.032 0.000 1.049 163 K CA 0.844 57.100 56.287 -0.051 0.000 0.933 163 K CB -0.354 32.124 32.500 -0.037 0.000 0.714 163 K HN 0.362 nan 8.250 nan 0.000 0.438 164 V N 3.395 123.304 119.914 -0.008 0.000 2.508 164 V HA -0.045 4.075 4.120 -0.000 0.000 0.281 164 V C 0.265 176.414 176.094 0.090 0.000 1.041 164 V CA -0.180 62.145 62.300 0.041 0.000 1.016 164 V CB 0.994 32.849 31.823 0.052 0.000 0.984 164 V HN 0.235 nan 8.190 nan 0.000 0.478 165 D N 4.476 124.962 120.400 0.143 0.000 2.688 165 D HA 0.427 5.067 4.640 -0.000 0.000 0.228 165 D C 0.436 176.853 176.300 0.195 0.000 1.116 165 D CA 1.129 55.219 54.000 0.150 0.000 1.023 165 D CB -0.012 40.871 40.800 0.138 0.000 1.100 165 D HN 0.861 nan 8.370 nan 0.000 0.487 166 G N 0.054 108.961 108.800 0.179 0.000 2.331 166 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.402 166 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.402 166 G C -1.403 173.583 174.900 0.143 0.000 1.275 166 G CA -0.512 44.653 45.100 0.110 0.000 1.003 166 G HN 0.182 nan 8.290 nan 0.000 0.500 167 V N 0.571 120.524 119.914 0.064 0.000 2.459 167 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 167 V C -0.701 175.450 176.094 0.094 0.000 1.029 167 V CA -0.614 61.775 62.300 0.147 0.000 0.874 167 V CB 1.241 33.137 31.823 0.122 0.000 0.985 167 V HN 0.639 nan 8.190 nan 0.000 0.438 168 Y N 2.231 122.599 120.300 0.113 0.000 2.446 168 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 168 Y C 1.327 177.267 175.900 0.066 0.000 1.055 168 Y CA -0.883 57.228 58.100 0.018 0.000 1.101 168 Y CB 1.436 39.886 38.460 -0.017 0.000 1.221 168 Y HN 0.812 nan 8.280 nan 0.000 0.460 169 D N 0.248 120.647 120.400 -0.001 0.000 2.149 169 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 169 D C -0.358 175.968 176.300 0.044 0.000 0.990 169 D CA 1.568 55.608 54.000 0.066 0.000 0.839 169 D CB 0.125 40.838 40.800 -0.145 0.000 0.948 169 D HN 0.362 nan 8.370 nan 0.000 0.460 170 K N -0.794 119.610 120.400 0.006 0.000 2.482 170 K HA 0.264 4.583 4.320 -0.000 0.000 0.257 170 K C -1.273 175.322 176.600 -0.008 0.000 0.969 170 K CA -0.907 55.319 56.287 -0.101 0.000 0.842 170 K CB 1.704 33.948 32.500 -0.426 0.000 1.359 170 K HN -0.205 nan 8.250 nan 0.000 0.441 171 D N 2.225 122.635 120.400 0.017 0.000 2.502 171 D HA -0.008 4.632 4.640 -0.000 0.000 0.249 171 D C -1.703 174.606 176.300 0.014 0.000 1.188 171 D CA -1.436 52.581 54.000 0.029 0.000 0.890 171 D CB 0.866 41.709 40.800 0.072 0.000 1.140 171 D HN 0.130 nan 8.370 nan 0.000 0.505 172 P HA -0.162 nan 4.420 nan 0.000 0.214 172 P C 0.910 178.142 177.300 -0.114 0.000 1.162 172 P CA 1.775 64.734 63.100 -0.236 0.000 0.879 172 P CB -0.034 31.302 31.700 -0.606 0.000 0.786 173 K N -0.725 119.606 120.400 -0.115 0.000 2.515 173 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 173 K C 1.091 177.655 176.600 -0.060 0.000 1.038 173 K CA 1.017 57.257 56.287 -0.079 0.000 0.967 173 K CB -0.280 32.175 32.500 -0.074 0.000 0.780 173 K HN 0.064 nan 8.250 nan 0.000 0.483 174 K N 0.299 120.674 120.400 -0.040 0.000 2.438 174 K HA 0.141 4.461 4.320 -0.000 0.000 0.206 174 K C -0.367 176.086 176.600 -0.246 0.000 1.081 174 K CA -0.043 56.186 56.287 -0.097 0.000 1.053 174 K CB 0.753 33.223 32.500 -0.050 0.000 0.908 174 K HN 0.238 nan 8.250 nan 0.000 0.556 175 H N 1.041 120.084 119.070 -0.046 0.000 2.808 175 H HA 0.077 4.633 4.556 -0.000 0.000 0.268 175 H C 0.785 176.094 175.328 -0.031 0.000 1.306 175 H CA -0.145 55.885 56.048 -0.030 0.000 1.565 175 H CB 1.426 31.177 29.762 -0.019 0.000 1.632 175 H HN 0.057 nan 8.280 nan 0.000 0.525 176 S N 0.786 116.503 115.700 0.028 0.000 2.461 176 S HA -0.223 4.247 4.470 -0.000 0.000 0.246 176 S C 1.354 175.981 174.600 0.046 0.000 1.007 176 S CA 1.861 60.072 58.200 0.019 0.000 0.976 176 S CB 0.137 63.337 63.200 -0.000 0.000 0.763 176 S HN 0.451 nan 8.310 nan 0.000 0.508 177 D N 1.837 122.287 120.400 0.083 0.000 2.249 177 D HA 0.325 4.965 4.640 -0.000 0.000 0.205 177 D C 0.919 177.259 176.300 0.067 0.000 0.962 177 D CA 0.692 54.737 54.000 0.075 0.000 0.860 177 D CB -0.359 40.499 40.800 0.097 0.000 0.955 177 D HN 0.621 nan 8.370 nan 0.000 0.505 178 A N 0.271 123.147 122.820 0.093 0.000 2.616 178 A HA 0.195 4.515 4.320 -0.000 0.000 0.234 178 A C 0.071 177.748 177.584 0.154 0.000 1.024 178 A CA 0.378 52.475 52.037 0.099 0.000 0.758 178 A CB 0.102 19.154 19.000 0.087 0.000 0.939 178 A HN 0.083 nan 8.150 nan 0.000 0.510 179 V N 3.525 123.486 119.914 0.078 0.000 2.769 179 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 179 V C 0.350 176.238 176.094 -0.342 0.000 1.061 179 V CA -0.996 61.261 62.300 -0.071 0.000 0.931 179 V CB 1.793 33.506 31.823 -0.185 0.000 1.010 179 V HN 0.932 nan 8.190 nan 0.000 0.433 180 R N 2.076 122.258 120.500 -0.530 0.000 2.265 180 R HA 0.371 4.711 4.340 -0.000 0.000 0.328 180 R C -1.323 174.697 176.300 -0.467 0.000 0.969 180 R CA -0.482 55.083 56.100 -0.891 0.000 0.832 180 R CB 0.654 30.344 30.300 -1.016 0.000 1.139 180 R HN 0.744 nan 8.270 nan 0.000 0.457 181 Y N 2.498 122.639 120.300 -0.266 0.000 2.610 181 Y HA -0.114 4.435 4.550 -0.000 0.000 0.332 181 Y C 1.317 177.145 175.900 -0.120 0.000 1.201 181 Y CA 0.338 58.352 58.100 -0.143 0.000 1.465 181 Y CB 0.746 39.144 38.460 -0.103 0.000 1.283 181 Y HN 0.621 nan 8.280 nan 0.000 0.563 182 D N 0.228 120.678 120.400 0.083 0.000 2.213 182 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 182 D C -0.066 176.259 176.300 0.043 0.000 0.961 182 D CA 1.194 55.217 54.000 0.038 0.000 0.853 182 D CB 0.268 41.083 40.800 0.026 0.000 0.967 182 D HN 0.425 nan 8.370 nan 0.000 0.496 183 S N -0.856 114.876 115.700 0.053 0.000 2.537 183 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 183 S C -1.366 173.212 174.600 -0.037 0.000 1.148 183 S CA -1.045 57.159 58.200 0.006 0.000 0.868 183 S CB 1.238 64.442 63.200 0.007 0.000 1.115 183 S HN 0.021 nan 8.310 nan 0.000 0.461 184 L N 1.288 122.455 121.223 -0.094 0.000 2.415 184 L HA 0.634 4.974 4.340 -0.000 0.000 0.256 184 L C -0.040 176.754 176.870 -0.127 0.000 1.010 184 L CA -0.799 53.947 54.840 -0.157 0.000 0.826 184 L CB 2.589 44.498 42.059 -0.250 0.000 1.405 184 L HN 0.748 nan 8.230 nan 0.000 0.410 185 T N -0.894 113.603 114.554 -0.094 0.000 2.874 185 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 185 T C 0.790 175.479 174.700 -0.019 0.000 0.994 185 T CA 0.064 62.139 62.100 -0.041 0.000 1.015 185 T CB 0.721 69.595 68.868 0.010 0.000 1.028 185 T HN 0.342 nan 8.240 nan 0.000 0.523 186 Y N 0.525 120.853 120.300 0.047 0.000 2.224 186 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 186 Y C 2.533 178.528 175.900 0.158 0.000 1.146 186 Y CA 1.348 59.516 58.100 0.112 0.000 1.182 186 Y CB -0.003 38.421 38.460 -0.061 0.000 0.983 186 Y HN 0.690 nan 8.280 nan 0.000 0.524 187 D N -0.073 120.457 120.400 0.218 0.000 2.144 187 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 187 D C 1.677 178.022 176.300 0.076 0.000 0.978 187 D CA 1.359 55.439 54.000 0.135 0.000 0.833 187 D CB -0.192 40.659 40.800 0.085 0.000 0.961 187 D HN 0.554 nan 8.370 nan 0.000 0.470 188 E N 0.789 121.005 120.200 0.027 0.000 2.077 188 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 188 E C 2.426 178.988 176.600 -0.063 0.000 0.989 188 E CA 0.532 56.906 56.400 -0.043 0.000 0.800 188 E CB 0.033 29.665 29.700 -0.112 0.000 0.746 188 E HN 0.058 nan 8.360 nan 0.000 0.452 189 V N 1.656 121.550 119.914 -0.033 0.000 2.231 189 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 189 V C 2.292 178.349 176.094 -0.062 0.000 1.054 189 V CA 1.899 64.158 62.300 -0.069 0.000 1.015 189 V CB -0.455 31.352 31.823 -0.027 0.000 0.638 189 V HN 0.265 nan 8.190 nan 0.000 0.444 190 I N -0.995 119.596 120.570 0.035 0.000 2.286 190 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 190 I C 2.446 178.567 176.117 0.008 0.000 1.115 190 I CA 1.832 63.150 61.300 0.031 0.000 1.392 190 I CB -0.339 37.734 38.000 0.122 0.000 1.065 190 I HN 0.345 nan 8.210 nan 0.000 0.418 191 M N 0.610 120.217 119.600 0.011 0.000 2.132 191 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 191 M C 2.004 178.298 176.300 -0.011 0.000 1.065 191 M CA 1.924 57.225 55.300 0.002 0.000 1.122 191 M CB -0.267 32.335 32.600 0.003 0.000 1.365 191 M HN 0.122 nan 8.290 nan 0.000 0.411 192 Q N -0.482 119.301 119.800 -0.027 0.000 2.403 192 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 192 Q C 0.852 176.839 176.000 -0.021 0.000 0.932 192 Q CA 0.423 56.214 55.803 -0.020 0.000 0.945 192 Q CB 0.048 28.770 28.738 -0.026 0.000 1.045 192 Q HN 0.775 nan 8.270 nan 0.000 0.511 193 G N 1.511 110.290 108.800 -0.035 0.000 2.225 193 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 193 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 193 G C -0.001 174.865 174.900 -0.056 0.000 1.024 193 G CA -0.010 45.065 45.100 -0.043 0.000 0.784 193 G HN 0.271 nan 8.290 nan 0.000 0.507 194 L N -0.194 120.982 121.223 -0.078 0.000 2.439 194 L HA 0.349 4.688 4.340 -0.000 0.000 0.269 194 L C 0.614 177.401 176.870 -0.138 0.000 1.179 194 L CA -0.163 54.631 54.840 -0.077 0.000 0.828 194 L CB 0.547 42.560 42.059 -0.078 0.000 1.106 194 L HN 0.094 nan 8.230 nan 0.000 0.467 195 E N 2.294 122.438 120.200 -0.093 0.000 2.073 195 E HA 0.198 4.548 4.350 -0.000 0.000 0.269 195 E C 0.106 176.643 176.600 -0.104 0.000 0.917 195 E CA -0.131 56.203 56.400 -0.109 0.000 0.757 195 E CB 1.962 31.632 29.700 -0.050 0.000 1.111 195 E HN 0.413 nan 8.360 nan 0.000 0.410 196 V N 2.676 122.474 119.914 -0.193 0.000 2.854 196 V HA 0.250 4.370 4.120 -0.000 0.000 0.236 196 V C 0.723 176.816 176.094 -0.001 0.000 1.157 196 V CA 0.799 63.040 62.300 -0.099 0.000 1.187 196 V CB 0.314 32.052 31.823 -0.141 0.000 0.949 196 V HN 0.518 nan 8.190 nan 0.000 0.488 197 M N -0.017 119.576 119.600 -0.012 0.000 2.716 197 M HA 0.373 4.853 4.480 -0.000 0.000 0.278 197 M C -1.420 174.910 176.300 0.050 0.000 1.281 197 M CA -0.823 54.531 55.300 0.090 0.000 0.814 197 M CB 2.166 34.907 32.600 0.235 0.000 1.719 197 M HN 0.324 nan 8.290 nan 0.000 0.457 198 D N 0.162 120.605 120.400 0.072 0.000 2.378 198 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 198 D C 0.356 176.715 176.300 0.099 0.000 1.180 198 D CA 0.084 54.118 54.000 0.057 0.000 0.895 198 D CB 0.685 41.514 40.800 0.049 0.000 1.192 198 D HN 0.587 nan 8.370 nan 0.000 0.438 199 T N 1.488 116.085 114.554 0.071 0.000 2.635 199 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 199 T C 1.913 176.695 174.700 0.137 0.000 1.040 199 T CA 2.457 64.619 62.100 0.102 0.000 1.156 199 T CB -0.513 68.387 68.868 0.052 0.000 0.863 199 T HN 0.674 nan 8.240 nan 0.000 0.430 200 A N 1.306 124.182 122.820 0.094 0.000 1.902 200 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 200 A C 2.646 180.313 177.584 0.139 0.000 1.181 200 A CA 1.951 54.049 52.037 0.102 0.000 0.623 200 A CB -1.108 17.935 19.000 0.073 0.000 0.818 200 A HN 0.533 nan 8.150 nan 0.000 0.443 201 A N -1.458 121.458 122.820 0.159 0.000 1.898 201 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 201 A C 2.033 179.726 177.584 0.181 0.000 1.181 201 A CA 1.528 53.663 52.037 0.162 0.000 0.620 201 A CB -0.706 18.393 19.000 0.165 0.000 0.819 201 A HN 0.548 nan 8.150 nan 0.000 0.442 202 F N 0.886 120.881 119.950 0.076 0.000 2.134 202 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 202 F C 2.569 178.396 175.800 0.045 0.000 1.097 202 F CA 0.983 59.046 58.000 0.104 0.000 1.264 202 F CB -0.381 38.686 39.000 0.112 0.000 1.001 202 F HN 0.248 nan 8.300 nan 0.000 0.479 203 A N 0.047 122.912 122.820 0.075 0.000 1.930 203 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 203 A C 2.360 179.868 177.584 -0.127 0.000 1.175 203 A CA 1.435 53.444 52.037 -0.048 0.000 0.627 203 A CB -1.072 17.945 19.000 0.028 0.000 0.815 203 A HN 0.470 nan 8.150 nan 0.000 0.443 204 L N -0.842 120.343 121.223 -0.064 0.000 2.017 204 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 204 L C 3.037 179.814 176.870 -0.155 0.000 1.073 204 L CA 1.496 56.291 54.840 -0.077 0.000 0.745 204 L CB -0.488 41.560 42.059 -0.018 0.000 0.894 204 L HN 0.471 nan 8.230 nan 0.000 0.432 205 A N -0.483 122.225 122.820 -0.188 0.000 1.898 205 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 205 A C 2.360 179.589 177.584 -0.592 0.000 1.181 205 A CA 1.486 53.383 52.037 -0.234 0.000 0.620 205 A CB -0.548 18.409 19.000 -0.070 0.000 0.819 205 A HN 0.358 nan 8.150 nan 0.000 0.442 206 R N -0.242 119.672 120.500 -0.977 0.000 2.083 206 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 206 R C 1.393 177.295 176.300 -0.663 0.000 1.137 206 R CA 1.960 57.239 56.100 -1.369 0.000 0.951 206 R CB -0.384 29.337 30.300 -0.964 0.000 0.851 206 R HN 0.439 nan 8.270 nan 0.000 0.434 207 D N -0.425 119.744 120.400 -0.386 0.000 2.218 207 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 207 D C 1.370 177.560 176.300 -0.183 0.000 0.976 207 D CA 1.183 55.048 54.000 -0.226 0.000 0.853 207 D CB 0.004 40.718 40.800 -0.144 0.000 0.939 207 D HN 0.129 nan 8.370 nan 0.000 0.481 208 S N -0.132 115.452 115.700 -0.193 0.000 2.556 208 S HA -0.031 4.439 4.470 -0.000 0.000 0.216 208 S C -0.077 174.452 174.600 -0.119 0.000 0.970 208 S CA -0.217 57.908 58.200 -0.124 0.000 0.912 208 S CB 0.312 63.458 63.200 -0.089 0.000 0.790 208 S HN 0.110 nan 8.310 nan 0.000 0.504 209 D N 1.274 121.549 120.400 -0.208 0.000 2.697 209 D HA -0.189 4.450 4.640 -0.000 0.000 0.235 209 D C -0.544 175.777 176.300 0.035 0.000 1.167 209 D CA 0.158 54.093 54.000 -0.109 0.000 0.656 209 D CB -1.383 39.401 40.800 -0.027 0.000 1.025 209 D HN 0.322 nan 8.370 nan 0.000 0.419 210 L N 0.957 122.198 121.223 0.030 0.000 2.361 210 L HA 0.454 4.793 4.340 -0.000 0.000 0.278 210 L C -2.064 174.910 176.870 0.172 0.000 1.113 210 L CA -1.225 53.666 54.840 0.085 0.000 0.849 210 L CB 0.635 42.722 42.059 0.045 0.000 1.155 210 L HN -0.071 nan 8.230 nan 0.000 0.452 211 P HA 0.169 nan 4.420 nan 0.000 0.271 211 P C -1.231 176.085 177.300 0.026 0.000 1.220 211 P CA -0.107 63.041 63.100 0.079 0.000 0.768 211 P CB 0.721 32.478 31.700 0.095 0.000 0.848 212 L N 4.283 125.501 121.223 -0.008 0.000 2.356 212 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 212 L C 0.273 177.128 176.870 -0.025 0.000 0.996 212 L CA -0.332 54.507 54.840 -0.003 0.000 0.822 212 L CB 1.665 43.734 42.059 0.017 0.000 1.256 212 L HN 0.230 nan 8.230 nan 0.000 0.413 213 R N 3.503 123.987 120.500 -0.028 0.000 2.320 213 R HA 0.631 4.970 4.340 -0.000 0.000 0.319 213 R C -1.212 175.165 176.300 0.129 0.000 0.969 213 R CA -0.540 55.548 56.100 -0.020 0.000 0.857 213 R CB 0.600 30.795 30.300 -0.175 0.000 1.160 213 R HN 0.443 nan 8.270 nan 0.000 0.491 214 I N 7.027 127.690 120.570 0.156 0.000 2.325 214 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 214 I C -0.320 175.988 176.117 0.319 0.000 1.019 214 I CA 0.001 61.432 61.300 0.218 0.000 1.302 214 I CB 0.503 38.581 38.000 0.130 0.000 1.401 214 I HN 0.536 nan 8.210 nan 0.000 0.485 215 F N 3.289 123.254 119.950 0.024 0.000 2.741 215 F HA 0.887 5.414 4.527 -0.000 0.000 0.313 215 F C -0.201 175.620 175.800 0.035 0.000 1.153 215 F CA -1.174 56.843 58.000 0.029 0.000 0.931 215 F CB 1.235 40.244 39.000 0.015 0.000 1.335 215 F HN 0.472 nan 8.300 nan 0.000 0.460 216 G N 1.494 110.183 108.800 -0.186 0.000 2.372 216 G HA2 0.523 4.483 3.960 -0.000 0.000 0.323 216 G HA3 0.523 4.483 3.960 -0.000 0.000 0.323 216 G C -1.029 173.705 174.900 -0.276 0.000 1.152 216 G CA -1.024 43.904 45.100 -0.286 0.000 0.906 216 G HN 0.735 nan 8.290 nan 0.000 0.460 217 M N 3.150 122.546 119.600 -0.340 0.000 3.422 217 M HA 0.105 4.585 4.480 -0.000 0.000 0.248 217 M C 1.609 177.894 176.300 -0.024 0.000 1.433 217 M CA -0.258 54.979 55.300 -0.105 0.000 1.592 217 M CB 0.768 33.306 32.600 -0.103 0.000 1.078 217 M HN 0.566 nan 8.290 nan 0.000 0.578 218 S N 1.814 117.525 115.700 0.018 0.000 2.406 218 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 218 S C 0.442 175.058 174.600 0.026 0.000 1.030 218 S CA 0.698 58.907 58.200 0.015 0.000 0.958 218 S CB 0.382 63.602 63.200 0.033 0.000 0.811 218 S HN 0.754 nan 8.310 nan 0.000 0.489 219 E N 0.630 120.858 120.200 0.046 0.000 2.408 219 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 219 E C -3.082 173.552 176.600 0.057 0.000 0.935 219 E CA -2.590 53.835 56.400 0.041 0.000 0.775 219 E CB 1.053 30.777 29.700 0.039 0.000 1.277 219 E HN -0.008 nan 8.360 nan 0.000 0.455 220 P HA 0.099 nan 4.420 nan 0.000 0.270 220 P C 0.741 178.087 177.300 0.076 0.000 1.223 220 P CA 1.024 64.162 63.100 0.063 0.000 0.785 220 P CB 0.549 32.270 31.700 0.034 0.000 0.923 221 G N -0.207 108.649 108.800 0.093 0.000 2.225 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 221 G C 0.941 175.880 174.900 0.065 0.000 0.988 221 G CA 0.249 45.396 45.100 0.078 0.000 0.625 221 G HN 0.395 nan 8.290 nan 0.000 0.527 222 V N 0.683 120.649 119.914 0.087 0.000 2.261 222 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 222 V C 2.769 178.886 176.094 0.038 0.000 1.047 222 V CA 2.415 64.772 62.300 0.094 0.000 1.015 222 V CB -0.623 31.309 31.823 0.181 0.000 0.642 222 V HN 0.407 nan 8.190 nan 0.000 0.446 223 L N -0.416 120.843 121.223 0.059 0.000 1.991 223 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 223 L C 2.372 179.187 176.870 -0.091 0.000 1.079 223 L CA 2.046 56.868 54.840 -0.031 0.000 0.778 223 L CB -0.739 41.339 42.059 0.030 0.000 0.893 223 L HN 0.266 nan 8.230 nan 0.000 0.437 224 L N -0.666 120.511 121.223 -0.078 0.000 2.043 224 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 224 L C 2.700 179.440 176.870 -0.217 0.000 1.075 224 L CA 1.924 56.661 54.840 -0.172 0.000 0.752 224 L CB -0.690 41.304 42.059 -0.109 0.000 0.891 224 L HN 0.377 nan 8.230 nan 0.000 0.432 225 R N -0.270 120.188 120.500 -0.069 0.000 2.083 225 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 225 R C 2.297 178.591 176.300 -0.009 0.000 1.137 225 R CA 1.804 57.903 56.100 -0.001 0.000 0.951 225 R CB -0.340 29.981 30.300 0.035 0.000 0.851 225 R HN 0.401 nan 8.270 nan 0.000 0.434 226 I N 0.782 121.318 120.570 -0.058 0.000 2.208 226 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 226 I C 2.085 178.234 176.117 0.054 0.000 1.097 226 I CA 1.308 62.577 61.300 -0.051 0.000 1.363 226 I CB -0.228 37.633 38.000 -0.232 0.000 1.051 226 I HN 0.178 nan 8.210 nan 0.000 0.413 227 L N -0.312 120.894 121.223 -0.029 0.000 2.191 227 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 227 L C 1.881 178.768 176.870 0.029 0.000 1.103 227 L CA 0.948 55.800 54.840 0.020 0.000 0.769 227 L CB -0.669 41.306 42.059 -0.140 0.000 0.908 227 L HN 0.383 nan 8.230 nan 0.000 0.438 228 H N -0.378 118.717 119.070 0.041 0.000 2.524 228 H HA 0.221 4.777 4.556 -0.000 0.000 0.280 228 H C 1.530 176.853 175.328 -0.009 0.000 1.018 228 H CA 0.506 56.557 56.048 0.006 0.000 1.165 228 H CB 0.320 30.085 29.762 0.006 0.000 1.411 228 H HN 0.373 nan 8.280 nan 0.000 0.569 229 G N 0.076 108.939 108.800 0.105 0.000 2.176 229 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.232 229 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.232 229 G C 0.597 175.533 174.900 0.059 0.000 0.986 229 G CA 0.009 45.136 45.100 0.045 0.000 0.643 229 G HN 0.679 nan 8.290 nan 0.000 0.522 230 A N 0.325 123.187 122.820 0.070 0.000 2.540 230 A HA 0.514 4.834 4.320 -0.000 0.000 0.239 230 A C 0.758 178.366 177.584 0.040 0.000 1.061 230 A CA 0.502 52.569 52.037 0.050 0.000 0.758 230 A CB 0.273 19.301 19.000 0.046 0.000 0.991 230 A HN 0.324 nan 8.150 nan 0.000 0.502 231 Q N 1.955 121.776 119.800 0.034 0.000 2.678 231 Q HA 0.344 4.683 4.340 -0.000 0.000 0.222 231 Q C -0.674 175.342 176.000 0.027 0.000 1.281 231 Q CA 0.642 56.463 55.803 0.030 0.000 0.994 231 Q CB -0.135 28.618 28.738 0.025 0.000 1.452 231 Q HN 0.614 nan 8.270 nan 0.000 0.570 232 I N -0.116 120.467 120.570 0.022 0.000 2.433 232 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 232 I C 1.020 177.173 176.117 0.059 0.000 1.001 232 I CA -0.567 60.757 61.300 0.041 0.000 1.119 232 I CB 1.819 39.845 38.000 0.043 0.000 1.289 232 I HN 0.627 nan 8.210 nan 0.000 0.438 233 G N 5.134 113.992 108.800 0.097 0.000 2.550 233 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.277 233 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.277 233 G C -0.201 174.731 174.900 0.053 0.000 1.190 233 G CA -0.066 45.103 45.100 0.115 0.000 0.971 233 G HN 0.609 nan 8.290 nan 0.000 0.559 234 T N 0.490 115.082 114.554 0.063 0.000 2.928 234 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 234 T C -0.638 174.075 174.700 0.022 0.000 1.000 234 T CA -0.252 61.871 62.100 0.037 0.000 0.989 234 T CB 1.893 70.786 68.868 0.042 0.000 1.005 234 T HN 1.015 nan 8.240 nan 0.000 0.442 235 L N 4.819 126.046 121.223 0.007 0.000 2.276 235 L HA 0.687 5.026 4.340 -0.000 0.000 0.286 235 L C -0.910 175.928 176.870 -0.054 0.000 1.061 235 L CA -0.229 54.604 54.840 -0.011 0.000 0.807 235 L CB 0.788 42.857 42.059 0.017 0.000 1.177 235 L HN 0.459 nan 8.230 nan 0.000 0.429 236 V N 6.063 125.915 119.914 -0.104 0.000 2.409 236 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 236 V C -0.255 175.643 176.094 -0.327 0.000 1.020 236 V CA -0.444 61.709 62.300 -0.246 0.000 0.848 236 V CB 1.159 32.804 31.823 -0.297 0.000 0.990 236 V HN 0.891 nan 8.190 nan 0.000 0.430 237 Q N 2.859 122.492 119.800 -0.277 0.000 2.666 237 Q HA 0.536 4.876 4.340 -0.000 0.000 0.276 237 Q C -0.314 175.705 176.000 0.032 0.000 0.952 237 Q CA 0.160 55.924 55.803 -0.065 0.000 0.850 237 Q CB 2.301 31.050 28.738 0.019 0.000 1.512 237 Q HN 1.322 nan 8.270 nan 0.000 0.395 238 G N 1.810 110.703 108.800 0.155 0.000 2.757 238 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.638 238 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.638 238 G C -1.265 173.725 174.900 0.150 0.000 1.344 238 G CA -0.247 44.922 45.100 0.115 0.000 0.855 238 G HN 0.594 nan 8.290 nan 0.000 0.537 239 R N -0.662 119.891 120.500 0.089 0.000 2.912 239 R HA 0.833 5.173 4.340 -0.000 0.000 0.262 239 R C 0.669 177.000 176.300 0.052 0.000 1.057 239 R CA 0.223 56.370 56.100 0.078 0.000 0.981 239 R CB 1.747 32.075 30.300 0.046 0.000 1.201 239 R HN 1.790 nan 8.270 nan 0.000 0.484 240 S N 0.000 115.729 115.700 0.048 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.220 58.200 0.033 0.000 1.107 240 S CB 0.000 63.214 63.200 0.023 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517