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 1rlz_1_A DATA FIRST_RESID 9 DATA SEQUENCE APAGALAAVL KHSSTLPPES TQVRGYDFNR GVNYRALLEA FGTTGFQATN DATA SEQUENCE FGRAVQQVNA MIEKKLEXXX XXXXXXXXXX XXXXPLTSCT IFLGYTSNLI DATA SEQUENCE SSGIRETIRY LVQHNMVDVL VTTAGGVEED LIKCLAPTYL GEFSLRGKEL DATA SEQUENCE RENGINRIGN LLVPNENYCK FEDWLMPILD QMVMEQNTEG VKWTPSKMIA DATA SEQUENCE RLGKEINNPE SVYYWAQKNH IPVFSPALTD GSLGDMIFFH SYKNPGLVLD DATA SEQUENCE IVEDLRLINT QAIFAKCTGM IILGGGVVKH HIANANLMRN GADYAVYINT DATA SEQUENCE AQEFDGSDSG ARPDEAVSWG KIRVDAQPVK VYADASLVFP LLVAETFAQK DATA SEQUENCE MDAFMHEKNE D 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.583 177.584 -0.001 0.000 1.274 9 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 9 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 10 P HA 0.324 nan 4.420 nan 0.000 0.260 10 P C 1.173 178.472 177.300 -0.002 0.000 1.172 10 P CA 0.708 63.807 63.100 -0.002 0.000 0.760 10 P CB 0.922 32.620 31.700 -0.003 0.000 0.773 11 A N 4.131 126.951 122.820 -0.000 0.000 1.883 11 A HA -0.104 4.217 4.320 0.002 0.000 0.217 11 A C 2.283 179.866 177.584 -0.001 0.000 1.186 11 A CA 2.001 54.038 52.037 0.001 0.000 0.624 11 A CB -1.517 17.485 19.000 0.003 0.000 0.822 11 A HN 0.627 nan 8.150 nan 0.000 0.444 12 G N -0.883 107.916 108.800 -0.001 0.000 2.443 12 G HA2 0.063 4.024 3.960 0.002 0.000 0.219 12 G HA3 0.063 4.024 3.960 0.002 0.000 0.219 12 G C 1.649 176.545 174.900 -0.006 0.000 1.131 12 G CA 1.369 46.467 45.100 -0.002 0.000 0.775 12 G HN 0.788 nan 8.290 nan 0.000 0.547 13 A N 0.602 123.418 122.820 -0.007 0.000 1.873 13 A HA 0.152 4.473 4.320 0.002 0.000 0.215 13 A C 2.406 179.981 177.584 -0.014 0.000 1.186 13 A CA 1.086 53.117 52.037 -0.009 0.000 0.616 13 A CB -0.390 18.605 19.000 -0.008 0.000 0.823 13 A HN 0.333 nan 8.150 nan 0.000 0.442 14 L N -0.631 120.584 121.223 -0.014 0.000 2.017 14 L HA -0.211 4.130 4.340 0.002 0.000 0.208 14 L C 3.124 179.976 176.870 -0.031 0.000 1.073 14 L CA 1.161 55.988 54.840 -0.021 0.000 0.745 14 L CB -0.548 41.502 42.059 -0.014 0.000 0.894 14 L HN 0.436 nan 8.230 nan 0.000 0.432 15 A N -0.071 122.737 122.820 -0.021 0.000 1.908 15 A HA -0.215 4.106 4.320 0.002 0.000 0.218 15 A C 2.518 180.085 177.584 -0.029 0.000 1.181 15 A CA 1.922 53.946 52.037 -0.021 0.000 0.627 15 A CB -0.802 18.195 19.000 -0.004 0.000 0.818 15 A HN 0.422 nan 8.150 nan 0.000 0.445 16 A N -0.736 122.072 122.820 -0.021 0.000 1.858 16 A HA -0.003 4.318 4.320 0.002 0.000 0.216 16 A C 2.244 179.811 177.584 -0.029 0.000 1.190 16 A CA 1.937 53.962 52.037 -0.020 0.000 0.617 16 A CB -0.930 18.062 19.000 -0.013 0.000 0.827 16 A HN 0.428 nan 8.150 nan 0.000 0.443 17 V N -0.211 119.683 119.914 -0.033 0.000 2.407 17 V HA -0.082 4.039 4.120 0.002 0.000 0.245 17 V C 1.773 177.829 176.094 -0.062 0.000 1.041 17 V CA 1.378 63.655 62.300 -0.038 0.000 1.040 17 V CB -0.562 31.243 31.823 -0.030 0.000 0.671 17 V HN 0.513 nan 8.190 nan 0.000 0.455 18 L N 0.553 121.724 121.223 -0.087 0.000 2.783 18 L HA 0.218 4.559 4.340 0.002 0.000 0.236 18 L C 0.832 177.547 176.870 -0.258 0.000 1.225 18 L CA -0.019 54.728 54.840 -0.155 0.000 1.026 18 L CB -0.415 41.557 42.059 -0.145 0.000 1.314 18 L HN 0.169 nan 8.230 nan 0.000 0.489 19 K N 1.048 121.352 120.400 -0.160 0.000 2.484 19 K HA 0.015 4.336 4.320 0.002 0.000 0.280 19 K C 0.044 176.542 176.600 -0.170 0.000 1.013 19 K CA -0.209 55.999 56.287 -0.132 0.000 1.029 19 K CB 0.458 32.931 32.500 -0.046 0.000 0.902 19 K HN 0.169 nan 8.250 nan 0.000 0.481 20 H N 1.045 120.117 119.070 0.004 0.000 2.607 20 H HA 0.120 4.677 4.556 0.002 0.000 0.367 20 H C -0.039 175.292 175.328 0.004 0.000 1.181 20 H CA 0.176 56.226 56.048 0.004 0.000 1.402 20 H CB 1.428 31.192 29.762 0.003 0.000 1.474 20 H HN 0.731 nan 8.280 nan 0.000 0.596 21 S N 0.390 116.176 115.700 0.142 0.000 2.541 21 S HA 0.320 4.791 4.470 0.002 0.000 0.280 21 S C -0.164 174.476 174.600 0.066 0.000 1.112 21 S CA -0.971 57.275 58.200 0.078 0.000 0.925 21 S CB 2.406 65.634 63.200 0.047 0.000 1.067 21 S HN 0.555 nan 8.310 nan 0.000 0.479 22 S N 1.479 117.205 115.700 0.044 0.000 2.634 22 S HA 0.606 5.077 4.470 0.002 0.000 0.261 22 S C 0.570 175.185 174.600 0.025 0.000 1.271 22 S CA -0.056 58.161 58.200 0.028 0.000 0.985 22 S CB 0.149 63.360 63.200 0.019 0.000 0.968 22 S HN 1.077 nan 8.310 nan 0.000 0.568 23 T N 1.447 116.012 114.554 0.018 0.000 2.868 23 T HA 0.482 4.833 4.350 0.002 0.000 0.292 23 T C 0.025 174.733 174.700 0.014 0.000 1.028 23 T CA -0.796 61.313 62.100 0.016 0.000 1.059 23 T CB 0.269 69.144 68.868 0.011 0.000 0.991 23 T HN 0.287 nan 8.240 nan 0.000 0.531 24 L N 2.018 123.249 121.223 0.013 0.000 2.466 24 L HA 0.407 4.748 4.340 0.002 0.000 0.257 24 L C -1.854 175.022 176.870 0.009 0.000 1.189 24 L CA -1.819 53.028 54.840 0.012 0.000 0.813 24 L CB -0.731 41.334 42.059 0.011 0.000 1.118 24 L HN 0.584 nan 8.230 nan 0.000 0.471 25 P HA 0.112 nan 4.420 nan 0.000 0.269 25 P C -2.065 175.239 177.300 0.007 0.000 1.209 25 P CA -0.846 62.258 63.100 0.008 0.000 0.776 25 P CB 0.049 31.754 31.700 0.008 0.000 0.876 26 P HA -0.205 nan 4.420 nan 0.000 0.218 26 P C 1.185 178.488 177.300 0.004 0.000 1.146 26 P CA 1.174 64.276 63.100 0.004 0.000 0.813 26 P CB 0.101 31.803 31.700 0.003 0.000 0.778 27 E N -0.059 120.145 120.200 0.006 0.000 2.338 27 E HA -0.048 4.303 4.350 0.002 0.000 0.197 27 E C 0.115 176.720 176.600 0.007 0.000 1.007 27 E CA 0.286 56.690 56.400 0.007 0.000 0.849 27 E CB -0.767 28.938 29.700 0.008 0.000 0.774 27 E HN 0.049 nan 8.360 nan 0.000 0.506 28 S N 0.616 116.320 115.700 0.007 0.000 2.552 28 S HA 0.083 4.554 4.470 0.002 0.000 0.289 28 S C -0.098 174.505 174.600 0.005 0.000 1.304 28 S CA 0.109 58.313 58.200 0.007 0.000 1.063 28 S CB 1.080 64.284 63.200 0.007 0.000 0.848 28 S HN 0.171 nan 8.310 nan 0.000 0.499 29 T N 3.963 118.520 114.554 0.005 0.000 2.829 29 T HA 0.290 4.641 4.350 0.002 0.000 0.282 29 T C 0.001 174.700 174.700 -0.002 0.000 0.990 29 T CA -0.609 61.493 62.100 0.003 0.000 1.028 29 T CB 0.942 69.814 68.868 0.007 0.000 0.951 29 T HN 0.533 nan 8.240 nan 0.000 0.460 30 Q N 1.410 121.208 119.800 -0.004 0.000 2.259 30 Q HA 0.423 4.764 4.340 0.002 0.000 0.249 30 Q C -0.361 175.630 176.000 -0.015 0.000 0.914 30 Q CA -0.678 55.120 55.803 -0.009 0.000 0.904 30 Q CB 1.241 29.974 28.738 -0.009 0.000 1.213 30 Q HN 0.395 nan 8.270 nan 0.000 0.428 31 V N 3.193 123.092 119.914 -0.025 0.000 2.572 31 V HA 0.232 4.353 4.120 0.002 0.000 0.291 31 V C 0.119 176.198 176.094 -0.025 0.000 1.039 31 V CA 0.334 62.612 62.300 -0.038 0.000 1.055 31 V CB 0.590 32.374 31.823 -0.065 0.000 0.969 31 V HN 0.667 nan 8.190 nan 0.000 0.482 32 R N 2.821 123.309 120.500 -0.018 0.000 2.560 32 R HA 0.513 4.854 4.340 0.002 0.000 0.267 32 R C -0.303 175.994 176.300 -0.005 0.000 1.150 32 R CA -0.298 55.793 56.100 -0.015 0.000 0.997 32 R CB 1.709 31.997 30.300 -0.019 0.000 1.250 32 R HN 0.862 nan 8.270 nan 0.000 0.433 33 G N 1.715 110.513 108.800 -0.003 0.000 2.488 33 G HA2 0.228 4.189 3.960 0.002 0.000 0.318 33 G HA3 0.228 4.189 3.960 0.002 0.000 0.318 33 G C -1.287 173.599 174.900 -0.023 0.000 1.188 33 G CA -0.435 44.672 45.100 0.013 0.000 0.944 33 G HN 0.554 nan 8.290 nan 0.000 0.495 34 Y N 0.545 120.727 120.300 -0.197 0.000 2.712 34 Y HA 0.168 4.719 4.550 0.002 0.000 0.333 34 Y C 0.253 175.953 175.900 -0.332 0.000 1.225 34 Y CA -0.116 57.783 58.100 -0.335 0.000 1.499 34 Y CB 0.941 39.064 38.460 -0.560 0.000 1.288 34 Y HN 0.412 nan 8.280 nan 0.000 0.575 35 D N 5.238 125.071 120.400 -0.944 0.000 2.396 35 D HA 0.076 4.717 4.640 0.002 0.000 0.225 35 D C -0.077 175.685 176.300 -0.897 0.000 1.121 35 D CA -0.177 53.430 54.000 -0.656 0.000 0.853 35 D CB -0.142 40.402 40.800 -0.425 0.000 1.043 35 D HN 0.487 nan 8.370 nan 0.000 0.500 36 F N 2.057 121.773 119.950 -0.389 0.000 2.722 36 F HA 0.010 4.539 4.527 0.002 0.000 0.298 36 F C 1.914 177.617 175.800 -0.162 0.000 1.175 36 F CA 0.206 58.080 58.000 -0.210 0.000 1.462 36 F CB -0.153 38.826 39.000 -0.035 0.000 1.111 36 F HN 0.423 nan 8.300 nan 0.000 0.592 37 N N 0.242 118.907 118.700 -0.059 0.000 2.512 37 N HA -0.064 4.677 4.740 0.002 0.000 0.183 37 N C 1.561 177.029 175.510 -0.071 0.000 1.073 37 N CA 0.534 53.558 53.050 -0.043 0.000 0.911 37 N CB -0.102 38.349 38.487 -0.059 0.000 0.964 37 N HN 0.364 nan 8.380 nan 0.000 0.447 38 R N 0.164 120.574 120.500 -0.150 0.000 2.276 38 R HA 0.153 4.494 4.340 0.002 0.000 0.196 38 R C 1.128 177.415 176.300 -0.022 0.000 0.961 38 R CA 0.411 56.439 56.100 -0.119 0.000 1.024 38 R CB 0.234 30.404 30.300 -0.217 0.000 0.940 38 R HN 0.107 nan 8.270 nan 0.000 0.480 39 G N 0.141 108.961 108.800 0.034 0.000 2.587 39 G HA2 -0.241 3.720 3.960 0.002 0.000 0.212 39 G HA3 -0.241 3.720 3.960 0.002 0.000 0.212 39 G C -0.748 174.259 174.900 0.179 0.000 1.327 39 G CA -0.640 44.517 45.100 0.094 0.000 0.898 39 G HN -0.009 nan 8.290 nan 0.000 0.551 40 V N 1.968 121.925 119.914 0.071 0.000 2.259 40 V HA 0.416 4.537 4.120 0.002 0.000 0.267 40 V C 0.309 176.235 176.094 -0.279 0.000 1.051 40 V CA -0.581 61.665 62.300 -0.090 0.000 0.830 40 V CB 1.031 32.686 31.823 -0.280 0.000 1.080 40 V HN 0.715 nan 8.190 nan 0.000 0.467 41 N N 3.408 121.999 118.700 -0.182 0.000 2.645 41 N HA 0.185 4.926 4.740 0.002 0.000 0.233 41 N C 0.679 176.005 175.510 -0.307 0.000 1.058 41 N CA -0.259 52.699 53.050 -0.153 0.000 0.942 41 N CB 0.587 39.069 38.487 -0.008 0.000 1.210 41 N HN 0.474 nan 8.380 nan 0.000 0.512 42 Y N 2.219 122.428 120.300 -0.153 0.000 2.151 42 Y HA -0.206 4.346 4.550 0.002 0.000 0.284 42 Y C 2.376 178.164 175.900 -0.187 0.000 1.166 42 Y CA 1.476 59.471 58.100 -0.175 0.000 1.163 42 Y CB -0.123 38.290 38.460 -0.078 0.000 0.974 42 Y HN 0.463 nan 8.280 nan 0.000 0.511 43 R N 0.430 120.953 120.500 0.039 0.000 2.073 43 R HA -0.131 4.210 4.340 0.002 0.000 0.234 43 R C 2.342 178.596 176.300 -0.077 0.000 1.134 43 R CA 1.583 57.683 56.100 -0.000 0.000 0.952 43 R CB -0.933 29.374 30.300 0.012 0.000 0.850 43 R HN 0.279 nan 8.270 nan 0.000 0.433 44 A N 0.343 123.083 122.820 -0.133 0.000 1.930 44 A HA -0.102 4.219 4.320 0.002 0.000 0.217 44 A C 2.038 179.392 177.584 -0.383 0.000 1.175 44 A CA 1.415 53.362 52.037 -0.150 0.000 0.627 44 A CB -0.726 18.266 19.000 -0.013 0.000 0.815 44 A HN 0.372 nan 8.150 nan 0.000 0.443 45 L N -0.226 120.503 121.223 -0.823 0.000 2.042 45 L HA -0.128 4.213 4.340 0.002 0.000 0.210 45 L C 2.207 178.647 176.870 -0.717 0.000 1.076 45 L CA 1.822 55.989 54.840 -1.123 0.000 0.749 45 L CB -0.544 40.854 42.059 -1.102 0.000 0.893 45 L HN 0.381 nan 8.230 nan 0.000 0.432 46 L N -0.724 120.278 121.223 -0.368 0.000 2.093 46 L HA -0.161 4.181 4.340 0.002 0.000 0.208 46 L C 2.510 179.424 176.870 0.073 0.000 1.085 46 L CA 1.353 56.149 54.840 -0.074 0.000 0.755 46 L CB -0.554 41.626 42.059 0.202 0.000 0.904 46 L HN 0.333 nan 8.230 nan 0.000 0.435 47 E N 0.122 120.318 120.200 -0.007 0.000 2.204 47 E HA -0.175 4.176 4.350 0.002 0.000 0.194 47 E C 2.196 178.815 176.600 0.032 0.000 0.989 47 E CA 0.926 57.350 56.400 0.041 0.000 0.824 47 E CB -0.134 29.570 29.700 0.007 0.000 0.756 47 E HN 0.489 nan 8.360 nan 0.000 0.477 48 A N 0.570 123.345 122.820 -0.075 0.000 2.121 48 A HA -0.122 4.199 4.320 0.002 0.000 0.218 48 A C 1.579 179.179 177.584 0.026 0.000 1.154 48 A CA 0.610 52.618 52.037 -0.048 0.000 0.679 48 A CB -0.528 18.425 19.000 -0.078 0.000 0.795 48 A HN 0.131 nan 8.150 nan 0.000 0.458 49 F N 0.594 120.606 119.950 0.103 0.000 2.161 49 F HA -0.086 4.442 4.527 0.002 0.000 0.300 49 F C 2.545 178.419 175.800 0.123 0.000 1.089 49 F CA 0.751 58.836 58.000 0.142 0.000 1.282 49 F CB -1.109 38.053 39.000 0.271 0.000 1.010 49 F HN 0.293 nan 8.300 nan 0.000 0.485 50 G N -1.013 107.960 108.800 0.288 0.000 2.475 50 G HA2 -0.271 3.691 3.960 0.002 0.000 0.220 50 G HA3 -0.271 3.691 3.960 0.002 0.000 0.220 50 G C 1.453 176.418 174.900 0.109 0.000 1.125 50 G CA 1.616 46.817 45.100 0.168 0.000 0.755 50 G HN 0.426 nan 8.290 nan 0.000 0.565 51 T N -3.462 111.145 114.554 0.088 0.000 3.134 51 T HA 0.236 4.587 4.350 0.002 0.000 0.260 51 T C 1.788 176.503 174.700 0.025 0.000 1.027 51 T CA 0.808 62.932 62.100 0.040 0.000 0.913 51 T CB 0.489 69.370 68.868 0.022 0.000 1.046 51 T HN 0.030 nan 8.240 nan 0.000 0.553 52 T N 1.463 116.059 114.554 0.070 0.000 3.014 52 T HA 0.480 4.832 4.350 0.002 0.000 0.263 52 T C 1.159 175.811 174.700 -0.079 0.000 1.078 52 T CA 0.778 62.909 62.100 0.052 0.000 1.135 52 T CB -0.471 68.513 68.868 0.193 0.000 0.895 52 T HN 0.992 nan 8.240 nan 0.000 0.480 53 G N 0.790 109.532 108.800 -0.097 0.000 2.661 53 G HA2 0.102 4.064 3.960 0.002 0.000 0.685 53 G HA3 0.102 4.064 3.960 0.002 0.000 0.685 53 G C -0.329 174.446 174.900 -0.207 0.000 1.298 53 G CA -0.819 44.091 45.100 -0.317 0.000 0.855 53 G HN 0.185 nan 8.290 nan 0.000 0.560 54 F N -2.087 117.904 119.950 0.069 0.000 2.169 54 F HA -0.282 4.247 4.527 0.003 0.000 0.314 54 F C 2.359 178.205 175.800 0.076 0.000 0.318 54 F CA 1.657 59.689 58.000 0.053 0.000 0.904 54 F CB -1.612 37.410 39.000 0.037 0.000 4.078 54 F HN 0.619 nan 8.300 nan 0.000 0.173 55 Q N 0.460 120.442 119.800 0.303 0.000 2.291 55 Q HA 0.067 4.408 4.340 0.002 0.000 0.205 55 Q C 2.211 178.312 176.000 0.169 0.000 0.970 55 Q CA 1.411 57.343 55.803 0.215 0.000 0.876 55 Q CB -0.832 28.015 28.738 0.181 0.000 0.935 55 Q HN 0.638 nan 8.270 nan 0.000 0.455 56 A N 0.258 123.163 122.820 0.142 0.000 1.902 56 A HA -0.158 4.163 4.320 0.002 0.000 0.217 56 A C 2.345 180.067 177.584 0.230 0.000 1.181 56 A CA 1.938 54.040 52.037 0.108 0.000 0.623 56 A CB -0.794 18.341 19.000 0.224 0.000 0.818 56 A HN 0.342 nan 8.150 nan 0.000 0.443 57 T N 0.539 115.202 114.554 0.182 0.000 2.788 57 T HA -0.117 4.234 4.350 0.002 0.000 0.268 57 T C 1.834 176.628 174.700 0.156 0.000 1.044 57 T CA 1.525 63.717 62.100 0.154 0.000 1.139 57 T CB -0.394 68.528 68.868 0.090 0.000 0.867 57 T HN 0.501 nan 8.240 nan 0.000 0.454 58 N N 0.816 119.622 118.700 0.176 0.000 2.188 58 N HA -0.020 4.721 4.740 0.002 0.000 0.184 58 N C 1.457 177.066 175.510 0.165 0.000 1.018 58 N CA 0.677 53.831 53.050 0.173 0.000 0.858 58 N CB -0.524 38.093 38.487 0.217 0.000 0.989 58 N HN 0.406 nan 8.380 nan 0.000 0.426 59 F N 1.379 121.366 119.950 0.061 0.000 2.146 59 F HA 0.023 4.551 4.527 0.002 0.000 0.298 59 F C 2.159 178.000 175.800 0.069 0.000 1.096 59 F CA 1.496 59.516 58.000 0.033 0.000 1.275 59 F CB -0.661 38.286 39.000 -0.088 0.000 1.008 59 F HN -0.001 nan 8.300 nan 0.000 0.480 60 G N 0.372 109.205 108.800 0.055 0.000 2.440 60 G HA2 -0.256 3.706 3.960 0.002 0.000 0.218 60 G HA3 -0.256 3.706 3.960 0.002 0.000 0.218 60 G C 1.802 176.646 174.900 -0.094 0.000 1.154 60 G CA 0.791 45.881 45.100 -0.016 0.000 0.767 60 G HN 0.362 nan 8.290 nan 0.000 0.552 61 R N 0.422 120.906 120.500 -0.026 0.000 2.115 61 R HA 0.158 4.499 4.340 0.002 0.000 0.226 61 R C 2.980 179.252 176.300 -0.046 0.000 1.100 61 R CA 0.916 57.010 56.100 -0.010 0.000 0.980 61 R CB -0.289 30.038 30.300 0.045 0.000 0.875 61 R HN 0.333 nan 8.270 nan 0.000 0.445 62 A N 0.759 123.528 122.820 -0.086 0.000 1.933 62 A HA -0.097 4.224 4.320 0.002 0.000 0.218 62 A C 2.293 179.775 177.584 -0.169 0.000 1.175 62 A CA 1.213 53.201 52.037 -0.083 0.000 0.628 62 A CB -0.396 18.569 19.000 -0.057 0.000 0.814 62 A HN 0.108 nan 8.150 nan 0.000 0.444 63 V N 0.104 119.824 119.914 -0.324 0.000 2.427 63 V HA -0.290 3.831 4.120 0.002 0.000 0.248 63 V C 2.609 178.600 176.094 -0.171 0.000 1.051 63 V CA 2.164 64.286 62.300 -0.298 0.000 1.048 63 V CB -0.833 30.759 31.823 -0.386 0.000 0.666 63 V HN 0.662 nan 8.190 nan 0.000 0.456 64 Q N -0.896 118.831 119.800 -0.122 0.000 2.083 64 Q HA -0.193 4.148 4.340 0.002 0.000 0.198 64 Q C 2.378 178.344 176.000 -0.057 0.000 0.969 64 Q CA 1.094 56.854 55.803 -0.073 0.000 0.838 64 Q CB -0.219 28.499 28.738 -0.034 0.000 0.900 64 Q HN 0.545 nan 8.270 nan 0.000 0.436 65 Q N 0.232 120.014 119.800 -0.031 0.000 2.079 65 Q HA -0.090 4.251 4.340 0.002 0.000 0.200 65 Q C 2.291 178.249 176.000 -0.070 0.000 0.974 65 Q CA 1.058 56.872 55.803 0.017 0.000 0.840 65 Q CB -0.243 28.543 28.738 0.079 0.000 0.898 65 Q HN 0.247 nan 8.270 nan 0.000 0.430 66 V N 1.389 121.240 119.914 -0.106 0.000 2.427 66 V HA -0.222 3.899 4.120 0.002 0.000 0.248 66 V C 1.779 177.699 176.094 -0.290 0.000 1.051 66 V CA 1.638 63.829 62.300 -0.181 0.000 1.048 66 V CB -0.661 31.068 31.823 -0.156 0.000 0.666 66 V HN 0.405 nan 8.190 nan 0.000 0.456 67 N N 0.142 118.700 118.700 -0.237 0.000 2.223 67 N HA -0.121 4.621 4.740 0.002 0.000 0.185 67 N C 1.870 177.243 175.510 -0.228 0.000 1.016 67 N CA 1.093 54.005 53.050 -0.232 0.000 0.863 67 N CB -0.219 38.172 38.487 -0.161 0.000 0.983 67 N HN 0.495 nan 8.380 nan 0.000 0.429 68 A N 0.788 123.474 122.820 -0.223 0.000 1.929 68 A HA -0.081 4.240 4.320 0.002 0.000 0.216 68 A C 2.112 179.375 177.584 -0.535 0.000 1.176 68 A CA 0.970 52.855 52.037 -0.254 0.000 0.628 68 A CB -0.320 18.623 19.000 -0.094 0.000 0.816 68 A HN 0.190 nan 8.150 nan 0.000 0.444 69 M N -0.669 118.516 119.600 -0.691 0.000 2.117 69 M HA -0.090 4.391 4.480 0.002 0.000 0.262 69 M C 2.060 178.160 176.300 -0.334 0.000 1.065 69 M CA 1.542 56.416 55.300 -0.709 0.000 1.114 69 M CB -0.507 31.852 32.600 -0.400 0.000 1.361 69 M HN 0.392 nan 8.290 nan 0.000 0.408 70 I N -0.260 120.139 120.570 -0.285 0.000 2.252 70 I HA -0.239 3.933 4.170 0.002 0.000 0.245 70 I C 2.426 178.420 176.117 -0.206 0.000 1.102 70 I CA 0.994 62.177 61.300 -0.194 0.000 1.385 70 I CB -0.479 37.361 38.000 -0.267 0.000 1.064 70 I HN 0.246 nan 8.210 nan 0.000 0.414 71 E N 0.864 120.939 120.200 -0.209 0.000 2.110 71 E HA -0.244 4.107 4.350 0.002 0.000 0.193 71 E C 2.035 178.564 176.600 -0.118 0.000 0.988 71 E CA 1.133 57.436 56.400 -0.160 0.000 0.804 71 E CB -0.197 29.426 29.700 -0.128 0.000 0.745 71 E HN 0.245 nan 8.360 nan 0.000 0.458 72 K N 1.639 121.966 120.400 -0.122 0.000 2.057 72 K HA -0.122 4.199 4.320 0.002 0.000 0.206 72 K C 1.992 178.576 176.600 -0.027 0.000 1.050 72 K CA 1.428 57.689 56.287 -0.044 0.000 0.935 72 K CB -0.152 32.339 32.500 -0.016 0.000 0.715 72 K HN -0.039 nan 8.250 nan 0.000 0.439 73 K N 0.112 120.483 120.400 -0.048 0.000 2.097 73 K HA -0.072 4.249 4.320 0.002 0.000 0.206 73 K C 1.540 178.122 176.600 -0.030 0.000 1.049 73 K CA 1.313 57.599 56.287 -0.001 0.000 0.933 73 K CB -0.063 32.468 32.500 0.052 0.000 0.717 73 K HN 0.173 nan 8.250 nan 0.000 0.442 74 L N 1.267 122.426 121.223 -0.106 0.000 2.599 74 L HA 0.035 4.376 4.340 0.002 0.000 0.230 74 L C 0.601 177.434 176.870 -0.062 0.000 1.141 74 L CA 0.044 54.806 54.840 -0.130 0.000 0.877 74 L CB -0.196 41.719 42.059 -0.241 0.000 1.009 74 L HN 0.215 nan 8.230 nan 0.000 0.447 94 L N 1.698 122.942 121.223 0.036 0.000 2.473 94 L HA 0.552 4.893 4.340 0.002 0.000 0.268 94 L C 1.195 178.095 176.870 0.051 0.000 1.215 94 L CA 0.588 55.458 54.840 0.050 0.000 0.823 94 L CB 0.629 42.722 42.059 0.058 0.000 1.099 94 L HN 0.721 nan 8.230 nan 0.000 0.483 95 T N -3.067 111.523 114.554 0.060 0.000 2.838 95 T HA 0.225 4.576 4.350 0.002 0.000 0.292 95 T C 0.575 175.315 174.700 0.066 0.000 1.113 95 T CA -0.644 61.493 62.100 0.062 0.000 1.008 95 T CB 1.537 70.452 68.868 0.078 0.000 1.259 95 T HN 0.372 nan 8.240 nan 0.000 0.520 96 S N -0.559 115.176 115.700 0.059 0.000 2.474 96 S HA 0.101 4.572 4.470 0.002 0.000 0.235 96 S C 0.703 175.356 174.600 0.088 0.000 0.997 96 S CA 0.349 58.587 58.200 0.064 0.000 0.949 96 S CB -0.643 62.585 63.200 0.047 0.000 0.766 96 S HN 0.866 nan 8.310 nan 0.000 0.517 97 C N 1.971 121.327 119.300 0.093 0.000 2.705 97 C HA 0.442 4.903 4.460 0.002 0.000 0.369 97 C C -0.363 174.701 174.990 0.124 0.000 1.069 97 C CA -0.718 58.374 59.018 0.125 0.000 1.260 97 C CB 0.426 28.231 27.740 0.108 0.000 1.764 97 C HN 0.197 nan 8.230 nan 0.000 0.469 98 T N 7.148 121.784 114.554 0.137 0.000 2.727 98 T HA 0.371 4.722 4.350 0.002 0.000 0.295 98 T C 0.068 174.841 174.700 0.122 0.000 0.915 98 T CA 0.274 62.419 62.100 0.075 0.000 1.066 98 T CB -0.117 68.773 68.868 0.037 0.000 0.891 98 T HN 0.562 nan 8.240 nan 0.000 0.516 99 I N 4.100 124.719 120.570 0.082 0.000 2.315 99 I HA 0.340 4.511 4.170 0.002 0.000 0.291 99 I C -0.422 175.752 176.117 0.094 0.000 1.006 99 I CA -0.665 60.742 61.300 0.179 0.000 1.265 99 I CB 0.637 38.770 38.000 0.222 0.000 1.387 99 I HN 0.452 nan 8.210 nan 0.000 0.475 100 F N 6.656 126.670 119.950 0.107 0.000 2.410 100 F HA 0.419 4.947 4.527 0.002 0.000 0.349 100 F C 0.056 175.913 175.800 0.096 0.000 1.117 100 F CA -0.518 57.539 58.000 0.096 0.000 1.104 100 F CB 1.053 40.089 39.000 0.060 0.000 1.122 100 F HN 0.276 nan 8.300 nan 0.000 0.483 101 L N 3.591 124.969 121.223 0.258 0.000 2.298 101 L HA 0.720 5.061 4.340 0.002 0.000 0.284 101 L C -0.225 176.776 176.870 0.219 0.000 1.013 101 L CA -0.219 54.758 54.840 0.228 0.000 0.824 101 L CB 0.947 43.135 42.059 0.215 0.000 1.221 101 L HN 0.747 nan 8.230 nan 0.000 0.418 102 G N 3.647 112.541 108.800 0.157 0.000 2.452 102 G HA2 0.648 4.609 3.960 0.002 0.000 0.324 102 G HA3 0.648 4.609 3.960 0.002 0.000 0.324 102 G C -1.854 173.105 174.900 0.099 0.000 1.214 102 G CA -0.324 44.799 45.100 0.038 0.000 0.947 102 G HN 0.613 nan 8.290 nan 0.000 0.478 103 Y N -1.248 119.053 120.300 0.002 0.000 2.581 103 Y HA 0.732 5.283 4.550 0.002 0.000 0.337 103 Y C 0.137 176.039 175.900 0.003 0.000 1.108 103 Y CA -1.437 56.641 58.100 -0.037 0.000 1.033 103 Y CB 0.682 39.088 38.460 -0.091 0.000 1.318 103 Y HN 0.722 nan 8.280 nan 0.000 0.459 104 T N -1.675 112.968 114.554 0.148 0.000 2.874 104 T HA 0.285 4.637 4.350 0.002 0.000 0.281 104 T C 0.794 175.579 174.700 0.143 0.000 0.994 104 T CA -0.050 62.105 62.100 0.092 0.000 1.015 104 T CB 1.449 70.357 68.868 0.066 0.000 1.028 104 T HN 0.746 nan 8.240 nan 0.000 0.523 105 S N 1.649 117.406 115.700 0.095 0.000 2.365 105 S HA -0.224 4.247 4.470 0.002 0.000 0.225 105 S C 2.017 176.671 174.600 0.090 0.000 1.039 105 S CA 1.957 60.217 58.200 0.100 0.000 1.033 105 S CB -0.942 62.294 63.200 0.060 0.000 0.887 105 S HN 0.983 nan 8.310 nan 0.000 0.447 106 N N 1.000 119.742 118.700 0.070 0.000 2.348 106 N HA -0.094 4.647 4.740 0.002 0.000 0.185 106 N C 1.327 176.863 175.510 0.044 0.000 1.019 106 N CA 0.661 53.742 53.050 0.053 0.000 0.880 106 N CB -0.229 38.291 38.487 0.055 0.000 0.965 106 N HN 0.167 nan 8.380 nan 0.000 0.437 107 L N 0.401 121.658 121.223 0.057 0.000 2.313 107 L HA 0.136 4.477 4.340 0.002 0.000 0.214 107 L C 1.843 178.702 176.870 -0.017 0.000 1.119 107 L CA 0.691 55.541 54.840 0.017 0.000 0.809 107 L CB -0.494 41.569 42.059 0.006 0.000 0.933 107 L HN 0.372 nan 8.230 nan 0.000 0.449 108 I N -1.708 118.877 120.570 0.026 0.000 3.030 108 I HA -0.051 4.120 4.170 0.002 0.000 0.270 108 I C 2.192 178.297 176.117 -0.020 0.000 1.211 108 I CA 0.582 61.881 61.300 -0.001 0.000 1.479 108 I CB -0.652 37.408 38.000 0.099 0.000 1.105 108 I HN 0.142 nan 8.210 nan 0.000 0.447 109 S N 0.951 116.648 115.700 -0.006 0.000 2.387 109 S HA -0.060 4.411 4.470 0.002 0.000 0.226 109 S C 1.342 175.915 174.600 -0.046 0.000 1.026 109 S CA 0.784 58.967 58.200 -0.029 0.000 0.972 109 S CB -0.122 63.071 63.200 -0.011 0.000 0.814 109 S HN 0.629 nan 8.310 nan 0.000 0.477 110 S N 0.758 116.439 115.700 -0.032 0.000 2.640 110 S HA 0.440 4.911 4.470 0.002 0.000 0.262 110 S C 1.415 175.989 174.600 -0.044 0.000 1.232 110 S CA -0.111 58.069 58.200 -0.033 0.000 0.988 110 S CB 0.528 63.722 63.200 -0.010 0.000 1.034 110 S HN 0.259 nan 8.310 nan 0.000 0.569 111 G N -0.416 108.363 108.800 -0.035 0.000 2.776 111 G HA2 0.054 4.015 3.960 0.002 0.000 0.209 111 G HA3 0.054 4.015 3.960 0.002 0.000 0.209 111 G C 0.912 175.795 174.900 -0.028 0.000 1.145 111 G CA -0.052 45.025 45.100 -0.039 0.000 0.791 111 G HN 0.598 nan 8.290 nan 0.000 0.530 112 I N 0.756 121.316 120.570 -0.016 0.000 2.916 112 I HA -0.017 4.154 4.170 0.002 0.000 0.267 112 I C 2.496 178.578 176.117 -0.059 0.000 1.263 112 I CA 0.440 61.745 61.300 0.008 0.000 1.471 112 I CB -0.594 37.410 38.000 0.007 0.000 1.089 112 I HN 0.205 nan 8.210 nan 0.000 0.468 113 R N 1.375 121.821 120.500 -0.089 0.000 2.096 113 R HA -0.198 4.143 4.340 0.002 0.000 0.235 113 R C 1.797 178.034 176.300 -0.105 0.000 1.127 113 R CA 1.422 57.444 56.100 -0.130 0.000 0.968 113 R CB 0.133 30.370 30.300 -0.104 0.000 0.861 113 R HN 0.231 nan 8.270 nan 0.000 0.440 114 E N -0.499 119.662 120.200 -0.065 0.000 2.072 114 E HA -0.080 4.272 4.350 0.002 0.000 0.191 114 E C 1.914 178.501 176.600 -0.021 0.000 0.985 114 E CA 2.100 58.473 56.400 -0.046 0.000 0.801 114 E CB -0.285 29.387 29.700 -0.047 0.000 0.750 114 E HN 0.378 nan 8.360 nan 0.000 0.452 115 T N 0.612 115.167 114.554 0.001 0.000 2.746 115 T HA -0.109 4.242 4.350 0.002 0.000 0.267 115 T C 2.000 176.759 174.700 0.097 0.000 1.039 115 T CA 1.165 63.297 62.100 0.053 0.000 1.142 115 T CB -0.271 68.687 68.868 0.149 0.000 0.866 115 T HN 0.090 nan 8.240 nan 0.000 0.444 116 I N 0.694 121.276 120.570 0.021 0.000 2.202 116 I HA -0.136 4.035 4.170 0.002 0.000 0.242 116 I C 2.994 179.030 176.117 -0.135 0.000 1.091 116 I CA 1.012 62.249 61.300 -0.106 0.000 1.368 116 I CB -0.363 37.389 38.000 -0.412 0.000 1.058 116 I HN 0.077 nan 8.210 nan 0.000 0.410 117 R N 0.676 121.100 120.500 -0.127 0.000 2.120 117 R HA -0.249 4.092 4.340 0.002 0.000 0.234 117 R C 2.366 178.549 176.300 -0.195 0.000 1.123 117 R CA 1.816 57.837 56.100 -0.131 0.000 0.975 117 R CB -0.710 29.552 30.300 -0.063 0.000 0.866 117 R HN 0.400 nan 8.270 nan 0.000 0.446 118 Y N 1.197 121.362 120.300 -0.226 0.000 2.145 118 Y HA -0.172 4.379 4.550 0.002 0.000 0.286 118 Y C 2.125 177.895 175.900 -0.217 0.000 1.145 118 Y CA 1.739 59.714 58.100 -0.208 0.000 1.148 118 Y CB -0.453 37.929 38.460 -0.130 0.000 0.981 118 Y HN -0.012 nan 8.280 nan 0.000 0.507 119 L N -1.017 120.020 121.223 -0.309 0.000 2.046 119 L HA -0.215 4.127 4.340 0.002 0.000 0.208 119 L C 2.350 178.930 176.870 -0.483 0.000 1.077 119 L CA 1.240 55.762 54.840 -0.531 0.000 0.747 119 L CB -0.805 40.972 42.059 -0.470 0.000 0.896 119 L HN 0.134 nan 8.230 nan 0.000 0.432 120 V N -0.458 119.249 119.914 -0.344 0.000 2.358 120 V HA -0.302 3.819 4.120 0.002 0.000 0.246 120 V C 2.458 178.341 176.094 -0.352 0.000 1.047 120 V CA 1.802 63.946 62.300 -0.259 0.000 1.035 120 V CB -0.584 31.159 31.823 -0.133 0.000 0.658 120 V HN 0.521 nan 8.190 nan 0.000 0.452 121 Q N -0.300 119.122 119.800 -0.631 0.000 2.152 121 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 121 Q C 1.576 176.958 176.000 -1.030 0.000 0.985 121 Q CA 1.689 56.770 55.803 -1.203 0.000 0.863 121 Q CB -0.061 27.527 28.738 -1.918 0.000 0.904 121 Q HN 0.722 nan 8.270 nan 0.000 0.422 122 H N -0.273 118.410 119.070 -0.646 0.000 2.524 122 H HA 0.121 4.678 4.556 0.002 0.000 0.299 122 H C -0.051 175.020 175.328 -0.429 0.000 1.074 122 H CA -0.036 55.693 56.048 -0.532 0.000 1.115 122 H CB 0.017 29.370 29.762 -0.682 0.000 1.522 122 H HN 0.314 nan 8.280 nan 0.000 0.543 123 N N 0.880 119.420 118.700 -0.268 0.000 2.716 123 N HA -0.206 4.535 4.740 0.002 0.000 0.250 123 N C 0.790 176.160 175.510 -0.234 0.000 1.033 123 N CA 0.393 53.340 53.050 -0.172 0.000 0.727 123 N CB -1.095 37.358 38.487 -0.056 0.000 0.950 123 N HN 0.462 nan 8.380 nan 0.000 0.541 124 M N -1.666 117.667 119.600 -0.444 0.000 2.514 124 M HA 0.075 4.556 4.480 0.002 0.000 0.258 124 M C 0.754 176.946 176.300 -0.180 0.000 1.119 124 M CA 0.366 55.307 55.300 -0.598 0.000 1.111 124 M CB 0.421 32.409 32.600 -1.021 0.000 1.390 124 M HN 0.174 nan 8.290 nan 0.000 0.475 125 V N -4.222 115.590 119.914 -0.170 0.000 3.113 125 V HA 0.477 4.598 4.120 0.002 0.000 0.316 125 V C -0.384 175.691 176.094 -0.032 0.000 1.125 125 V CA -0.899 61.377 62.300 -0.039 0.000 1.026 125 V CB 1.901 33.693 31.823 -0.052 0.000 1.080 125 V HN 0.048 nan 8.190 nan 0.000 0.444 126 D N 0.222 120.598 120.400 -0.039 0.000 2.514 126 D HA 0.241 4.882 4.640 0.002 0.000 0.249 126 D C 0.058 176.294 176.300 -0.107 0.000 1.036 126 D CA 0.943 54.897 54.000 -0.078 0.000 0.911 126 D CB 1.659 42.389 40.800 -0.117 0.000 1.145 126 D HN 0.405 nan 8.370 nan 0.000 0.495 127 V N 1.988 121.805 119.914 -0.162 0.000 2.709 127 V HA 0.406 4.527 4.120 0.002 0.000 0.308 127 V C -0.493 175.641 176.094 0.068 0.000 1.062 127 V CA -0.715 61.540 62.300 -0.075 0.000 0.901 127 V CB 2.787 34.454 31.823 -0.261 0.000 1.003 127 V HN -0.022 nan 8.190 nan 0.000 0.425 128 L N 4.546 125.836 121.223 0.111 0.000 2.346 128 L HA 0.859 5.200 4.340 0.002 0.000 0.274 128 L C -0.765 176.179 176.870 0.123 0.000 1.007 128 L CA -0.947 53.980 54.840 0.145 0.000 0.818 128 L CB 2.112 44.287 42.059 0.195 0.000 1.284 128 L HN 0.522 nan 8.230 nan 0.000 0.424 129 V N 1.423 121.360 119.914 0.038 0.000 2.668 129 V HA 0.769 4.890 4.120 0.002 0.000 0.304 129 V C -0.925 175.009 176.094 -0.266 0.000 1.071 129 V CA 0.231 62.549 62.300 0.030 0.000 0.894 129 V CB 2.115 34.088 31.823 0.250 0.000 1.008 129 V HN 0.876 nan 8.190 nan 0.000 0.425 130 T N 3.595 117.990 114.554 -0.265 0.000 2.787 130 T HA 0.713 5.064 4.350 0.002 0.000 0.297 130 T C -0.020 174.593 174.700 -0.144 0.000 1.221 130 T CA 0.360 62.243 62.100 -0.361 0.000 1.006 130 T CB 1.919 70.459 68.868 -0.547 0.000 1.328 130 T HN 1.269 nan 8.240 nan 0.000 0.509 131 T N 0.251 114.750 114.554 -0.091 0.000 2.810 131 T HA 0.641 4.992 4.350 0.002 0.000 0.277 131 T C 1.793 176.474 174.700 -0.030 0.000 0.973 131 T CA -0.077 61.994 62.100 -0.048 0.000 0.949 131 T CB 0.355 69.209 68.868 -0.024 0.000 1.075 131 T HN 0.756 nan 8.240 nan 0.000 0.537 132 A N 0.646 123.453 122.820 -0.023 0.000 1.892 132 A HA 0.068 4.389 4.320 0.002 0.000 0.218 132 A C 2.510 180.102 177.584 0.013 0.000 1.188 132 A CA 2.131 54.162 52.037 -0.010 0.000 0.631 132 A CB -1.867 17.129 19.000 -0.006 0.000 0.822 132 A HN 1.102 nan 8.150 nan 0.000 0.447 133 G N -0.812 108.001 108.800 0.022 0.000 2.442 133 G HA2 -0.008 3.954 3.960 0.002 0.000 0.219 133 G HA3 -0.008 3.954 3.960 0.002 0.000 0.219 133 G C 1.494 176.436 174.900 0.070 0.000 1.141 133 G CA 1.267 46.391 45.100 0.039 0.000 0.763 133 G HN 0.804 nan 8.290 nan 0.000 0.554 134 G N -0.115 108.742 108.800 0.095 0.000 2.470 134 G HA2 -0.024 3.938 3.960 0.002 0.000 0.220 134 G HA3 -0.024 3.938 3.960 0.002 0.000 0.220 134 G C 1.600 176.661 174.900 0.269 0.000 1.121 134 G CA 1.151 46.375 45.100 0.206 0.000 0.766 134 G HN 0.360 nan 8.290 nan 0.000 0.553 135 V N 1.287 121.259 119.914 0.096 0.000 2.326 135 V HA -0.067 4.054 4.120 0.002 0.000 0.238 135 V C 2.760 178.908 176.094 0.091 0.000 1.038 135 V CA 1.837 64.126 62.300 -0.019 0.000 1.032 135 V CB -0.347 31.347 31.823 -0.214 0.000 0.675 135 V HN 0.663 nan 8.190 nan 0.000 0.467 136 E N 0.799 121.012 120.200 0.022 0.000 2.097 136 E HA -0.313 4.038 4.350 0.002 0.000 0.196 136 E C 1.788 178.247 176.600 -0.234 0.000 1.000 136 E CA 1.964 58.298 56.400 -0.110 0.000 0.804 136 E CB -0.446 29.159 29.700 -0.159 0.000 0.740 136 E HN 0.698 nan 8.360 nan 0.000 0.454 137 E N 0.766 120.903 120.200 -0.104 0.000 2.347 137 E HA -0.158 4.193 4.350 0.002 0.000 0.196 137 E C 1.515 178.054 176.600 -0.102 0.000 1.008 137 E CA 1.068 57.391 56.400 -0.129 0.000 0.852 137 E CB -0.011 29.659 29.700 -0.050 0.000 0.783 137 E HN 0.370 nan 8.360 nan 0.000 0.505 138 D N 0.496 120.900 120.400 0.006 0.000 2.149 138 D HA -0.101 4.540 4.640 0.002 0.000 0.201 138 D C 1.836 178.100 176.300 -0.060 0.000 0.972 138 D CA 0.755 54.756 54.000 0.002 0.000 0.835 138 D CB 0.130 40.995 40.800 0.108 0.000 0.966 138 D HN 0.075 nan 8.370 nan 0.000 0.476 139 L N 0.115 121.302 121.223 -0.060 0.000 2.044 139 L HA -0.022 4.319 4.340 0.002 0.000 0.205 139 L C 2.553 179.231 176.870 -0.319 0.000 1.075 139 L CA 0.638 55.365 54.840 -0.188 0.000 0.747 139 L CB -0.410 41.574 42.059 -0.126 0.000 0.903 139 L HN 0.128 nan 8.230 nan 0.000 0.435 140 I N -0.003 120.356 120.570 -0.352 0.000 2.361 140 I HA -0.282 3.889 4.170 0.002 0.000 0.251 140 I C 2.379 178.326 176.117 -0.283 0.000 1.133 140 I CA 1.350 62.430 61.300 -0.367 0.000 1.413 140 I CB -0.316 37.376 38.000 -0.514 0.000 1.073 140 I HN 0.232 nan 8.210 nan 0.000 0.424 141 K N -0.047 120.208 120.400 -0.242 0.000 2.360 141 K HA -0.112 4.209 4.320 0.002 0.000 0.201 141 K C 1.936 178.423 176.600 -0.189 0.000 1.046 141 K CA 0.906 57.069 56.287 -0.206 0.000 0.945 141 K CB -0.141 32.257 32.500 -0.171 0.000 0.750 141 K HN 0.417 nan 8.250 nan 0.000 0.464 142 C N 0.204 119.378 119.300 -0.209 0.000 2.563 142 C HA 0.132 4.593 4.460 0.002 0.000 0.268 142 C C 2.079 176.950 174.990 -0.199 0.000 1.365 142 C CA 0.077 58.975 59.018 -0.200 0.000 1.754 142 C CB -0.553 27.046 27.740 -0.235 0.000 1.932 142 C HN 0.389 nan 8.230 nan 0.000 0.536 143 L N -0.048 121.047 121.223 -0.214 0.000 2.316 143 L HA 0.358 4.699 4.340 0.002 0.000 0.207 143 L C 0.967 177.766 176.870 -0.119 0.000 1.070 143 L CA 0.670 55.412 54.840 -0.163 0.000 0.820 143 L CB -0.261 41.702 42.059 -0.161 0.000 0.992 143 L HN 0.239 nan 8.230 nan 0.000 0.466 144 A N -0.353 122.379 122.820 -0.147 0.000 2.604 144 A HA 0.692 5.013 4.320 0.002 0.000 0.295 144 A C -2.792 174.677 177.584 -0.193 0.000 1.067 144 A CA -0.865 51.094 52.037 -0.130 0.000 0.683 144 A CB 1.135 20.076 19.000 -0.099 0.000 1.281 144 A HN -0.206 nan 8.150 nan 0.000 0.407 145 P HA 0.538 nan 4.420 nan 0.000 0.280 145 P C -0.464 176.530 177.300 -0.510 0.000 1.272 145 P CA -0.041 62.824 63.100 -0.392 0.000 0.819 145 P CB 1.294 32.697 31.700 -0.495 0.000 1.122 146 T N 0.835 115.093 114.554 -0.494 0.000 2.929 146 T HA 0.505 4.856 4.350 0.002 0.000 0.284 146 T C -0.592 173.779 174.700 -0.549 0.000 1.014 146 T CA 0.170 62.048 62.100 -0.370 0.000 1.051 146 T CB 0.319 69.062 68.868 -0.208 0.000 1.028 146 T HN 0.221 nan 8.240 nan 0.000 0.485 147 Y N 0.092 120.356 120.300 -0.059 0.000 2.630 147 Y HA 0.573 5.124 4.550 0.002 0.000 0.337 147 Y C 0.060 175.926 175.900 -0.057 0.000 1.051 147 Y CA -1.348 56.721 58.100 -0.052 0.000 1.121 147 Y CB 1.068 39.502 38.460 -0.044 0.000 1.299 147 Y HN 0.348 nan 8.280 nan 0.000 0.498 148 L N 1.400 122.711 121.223 0.146 0.000 2.326 148 L HA 0.569 4.910 4.340 0.002 0.000 0.278 148 L C 0.555 177.444 176.870 0.031 0.000 1.092 148 L CA 0.112 54.979 54.840 0.045 0.000 0.810 148 L CB 0.563 42.641 42.059 0.032 0.000 1.153 148 L HN 0.918 nan 8.230 nan 0.000 0.439 149 G N 2.677 111.462 108.800 -0.025 0.000 3.291 149 G HA2 0.601 4.562 3.960 0.002 0.000 0.173 149 G HA3 0.601 4.562 3.960 0.002 0.000 0.173 149 G C -1.220 173.645 174.900 -0.059 0.000 1.099 149 G CA -0.248 44.831 45.100 -0.035 0.000 0.794 149 G HN 0.548 nan 8.290 nan 0.000 0.651 150 E N -1.295 118.863 120.200 -0.070 0.000 2.390 150 E HA 0.389 4.740 4.350 0.002 0.000 0.277 150 E C -0.189 176.381 176.600 -0.050 0.000 0.939 150 E CA -0.758 55.619 56.400 -0.039 0.000 0.769 150 E CB 2.505 32.224 29.700 0.032 0.000 1.251 150 E HN 0.196 nan 8.360 nan 0.000 0.450 151 F N 0.872 120.835 119.950 0.022 0.000 2.234 151 F HA -0.187 4.341 4.527 0.002 0.000 0.299 151 F C 2.547 178.359 175.800 0.020 0.000 1.087 151 F CA 1.670 59.683 58.000 0.022 0.000 1.340 151 F CB -0.014 38.998 39.000 0.021 0.000 1.031 151 F HN 0.446 nan 8.300 nan 0.000 0.500 152 S N 0.132 115.951 115.700 0.199 0.000 2.474 152 S HA -0.070 4.401 4.470 0.002 0.000 0.235 152 S C 0.820 175.464 174.600 0.073 0.000 0.997 152 S CA 0.106 58.376 58.200 0.116 0.000 0.949 152 S CB -1.096 62.158 63.200 0.090 0.000 0.766 152 S HN 0.209 nan 8.310 nan 0.000 0.517 153 L N 3.220 124.476 121.223 0.055 0.000 2.628 153 L HA 0.084 4.425 4.340 0.002 0.000 0.274 153 L C 0.794 177.686 176.870 0.036 0.000 1.209 153 L CA -0.152 54.708 54.840 0.033 0.000 0.930 153 L CB 0.098 42.167 42.059 0.015 0.000 1.183 153 L HN 0.199 nan 8.230 nan 0.000 0.492 154 R N 3.063 123.581 120.500 0.031 0.000 2.489 154 R HA 0.014 4.355 4.340 0.002 0.000 0.287 154 R C 1.284 177.600 176.300 0.026 0.000 1.053 154 R CA 0.458 56.576 56.100 0.029 0.000 1.036 154 R CB 0.557 30.872 30.300 0.024 0.000 0.966 154 R HN 0.856 nan 8.270 nan 0.000 0.432 155 G N 2.940 111.757 108.800 0.028 0.000 2.440 155 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 155 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 155 G C 1.366 176.279 174.900 0.023 0.000 1.154 155 G CA 0.676 45.791 45.100 0.026 0.000 0.767 155 G HN 0.596 nan 8.290 nan 0.000 0.552 156 K N 0.263 120.676 120.400 0.020 0.000 2.009 156 K HA -0.160 4.161 4.320 0.002 0.000 0.210 156 K C 2.470 179.080 176.600 0.016 0.000 1.049 156 K CA 1.773 58.071 56.287 0.018 0.000 0.929 156 K CB -0.155 32.354 32.500 0.016 0.000 0.714 156 K HN 0.178 nan 8.250 nan 0.000 0.440 157 E N 0.997 121.206 120.200 0.015 0.000 2.085 157 E HA -0.162 4.190 4.350 0.002 0.000 0.194 157 E C 1.973 178.581 176.600 0.013 0.000 0.994 157 E CA 1.252 57.660 56.400 0.013 0.000 0.801 157 E CB -0.199 29.508 29.700 0.011 0.000 0.743 157 E HN 0.328 nan 8.360 nan 0.000 0.453 158 L N 0.063 121.296 121.223 0.016 0.000 2.093 158 L HA -0.133 4.208 4.340 0.002 0.000 0.208 158 L C 2.464 179.348 176.870 0.024 0.000 1.085 158 L CA 1.003 55.854 54.840 0.018 0.000 0.755 158 L CB -0.286 41.786 42.059 0.022 0.000 0.904 158 L HN 0.066 nan 8.230 nan 0.000 0.435 159 R N 1.003 121.518 120.500 0.025 0.000 2.115 159 R HA -0.153 4.188 4.340 0.002 0.000 0.230 159 R C 1.933 178.247 176.300 0.024 0.000 1.111 159 R CA 1.413 57.530 56.100 0.027 0.000 0.976 159 R CB -0.361 29.954 30.300 0.025 0.000 0.870 159 R HN 0.401 nan 8.270 nan 0.000 0.445 160 E N -0.327 119.884 120.200 0.019 0.000 2.265 160 E HA -0.101 4.250 4.350 0.002 0.000 0.196 160 E C 0.746 177.356 176.600 0.016 0.000 0.996 160 E CA 0.816 57.225 56.400 0.016 0.000 0.832 160 E CB -0.033 29.675 29.700 0.012 0.000 0.756 160 E HN 0.382 nan 8.360 nan 0.000 0.491 161 N N -0.321 118.389 118.700 0.017 0.000 2.236 161 N HA 0.030 4.772 4.740 0.002 0.000 0.196 161 N C 0.725 176.250 175.510 0.026 0.000 1.114 161 N CA 0.730 53.789 53.050 0.016 0.000 0.859 161 N CB 1.451 39.943 38.487 0.008 0.000 0.982 161 N HN 0.200 nan 8.380 nan 0.000 0.493 162 G N 1.410 110.231 108.800 0.035 0.000 2.221 162 G HA2 -0.228 3.734 3.960 0.002 0.000 0.265 162 G HA3 -0.228 3.734 3.960 0.002 0.000 0.265 162 G C -0.220 174.720 174.900 0.066 0.000 1.041 162 G CA -0.118 45.014 45.100 0.052 0.000 0.807 162 G HN 0.190 nan 8.290 nan 0.000 0.502 163 I N 0.564 121.167 120.570 0.055 0.000 2.354 163 I HA 0.291 4.462 4.170 0.002 0.000 0.292 163 I C 0.238 176.396 176.117 0.069 0.000 0.989 163 I CA -1.249 60.088 61.300 0.062 0.000 1.188 163 I CB 1.064 39.086 38.000 0.036 0.000 1.342 163 I HN 0.139 nan 8.210 nan 0.000 0.457 164 N N 5.615 124.373 118.700 0.097 0.000 2.456 164 N HA 0.407 5.149 4.740 0.002 0.000 0.288 164 N C -0.176 175.374 175.510 0.067 0.000 1.059 164 N CA -0.743 52.362 53.050 0.092 0.000 0.946 164 N CB 1.649 40.225 38.487 0.148 0.000 1.150 164 N HN 0.429 nan 8.380 nan 0.000 0.479 165 R N 2.643 123.169 120.500 0.042 0.000 2.346 165 R HA 0.448 4.789 4.340 0.002 0.000 0.311 165 R C -1.059 175.245 176.300 0.007 0.000 0.983 165 R CA -0.429 55.679 56.100 0.015 0.000 0.880 165 R CB 0.526 30.832 30.300 0.009 0.000 1.100 165 R HN 0.634 nan 8.270 nan 0.000 0.453 166 I N 5.666 126.220 120.570 -0.026 0.000 2.595 166 I HA 0.231 4.402 4.170 0.002 0.000 0.275 166 I C 0.803 176.851 176.117 -0.114 0.000 1.092 166 I CA -0.177 61.105 61.300 -0.029 0.000 1.145 166 I CB 1.327 39.322 38.000 -0.008 0.000 1.276 166 I HN 1.081 nan 8.210 nan 0.000 0.497 167 G N 5.588 114.311 108.800 -0.127 0.000 2.543 167 G HA2 -0.360 3.601 3.960 0.002 0.000 0.286 167 G HA3 -0.360 3.601 3.960 0.002 0.000 0.286 167 G C 0.432 174.753 174.900 -0.964 0.000 1.153 167 G CA 0.640 45.487 45.100 -0.422 0.000 0.968 167 G HN 0.768 nan 8.290 nan 0.000 0.544 168 N N 1.293 119.274 118.700 -1.198 0.000 2.321 168 N HA 0.367 5.108 4.740 0.002 0.000 0.242 168 N C 0.272 175.584 175.510 -0.330 0.000 1.141 168 N CA 0.117 52.691 53.050 -0.795 0.000 0.864 168 N CB -0.014 38.029 38.487 -0.739 0.000 1.100 168 N HN 0.676 nan 8.380 nan 0.000 0.510 169 L N 0.005 121.078 121.223 -0.250 0.000 2.333 169 L HA 0.592 4.933 4.340 0.002 0.000 0.269 169 L C -0.449 176.387 176.870 -0.056 0.000 1.010 169 L CA -1.056 53.717 54.840 -0.111 0.000 0.818 169 L CB 2.155 44.158 42.059 -0.093 0.000 1.306 169 L HN -0.107 nan 8.230 nan 0.000 0.430 170 L N 2.339 123.568 121.223 0.010 0.000 2.362 170 L HA 0.570 4.911 4.340 0.002 0.000 0.275 170 L C -0.928 175.989 176.870 0.079 0.000 0.998 170 L CA -0.802 54.070 54.840 0.052 0.000 0.820 170 L CB 2.381 44.486 42.059 0.077 0.000 1.270 170 L HN 0.235 nan 8.230 nan 0.000 0.415 171 V N 3.918 123.875 119.914 0.071 0.000 2.304 171 V HA 0.297 4.419 4.120 0.002 0.000 0.278 171 V C -2.231 173.916 176.094 0.089 0.000 1.018 171 V CA -1.765 60.565 62.300 0.051 0.000 0.814 171 V CB 1.472 33.327 31.823 0.055 0.000 1.021 171 V HN 0.566 nan 8.190 nan 0.000 0.440 172 P HA 0.063 nan 4.420 nan 0.000 0.265 172 P C 0.917 178.272 177.300 0.092 0.000 1.193 172 P CA 0.258 63.410 63.100 0.086 0.000 0.765 172 P CB 0.496 32.250 31.700 0.090 0.000 0.823 173 N N 2.214 121.003 118.700 0.149 0.000 2.443 173 N HA -0.196 4.545 4.740 0.002 0.000 0.184 173 N C 1.326 176.948 175.510 0.186 0.000 1.037 173 N CA 0.613 53.812 53.050 0.248 0.000 0.896 173 N CB 0.169 38.778 38.487 0.204 0.000 0.959 173 N HN 0.372 nan 8.380 nan 0.000 0.442 174 E N 1.377 121.637 120.200 0.100 0.000 2.209 174 E HA -0.123 4.228 4.350 0.002 0.000 0.196 174 E C 1.266 177.896 176.600 0.050 0.000 0.993 174 E CA 1.068 57.515 56.400 0.077 0.000 0.819 174 E CB -0.186 29.546 29.700 0.052 0.000 0.745 174 E HN 0.334 nan 8.360 nan 0.000 0.477 175 N N -0.736 117.941 118.700 -0.039 0.000 2.104 175 N HA -0.174 4.567 4.740 0.002 0.000 0.190 175 N C 1.217 176.631 175.510 -0.160 0.000 1.024 175 N CA 1.319 54.256 53.050 -0.188 0.000 0.853 175 N CB -0.412 37.819 38.487 -0.427 0.000 1.008 175 N HN 0.325 nan 8.380 nan 0.000 0.424 176 Y N -0.122 120.247 120.300 0.115 0.000 2.395 176 Y HA 0.005 4.556 4.550 0.002 0.000 0.293 176 Y C 2.375 178.420 175.900 0.242 0.000 1.123 176 Y CA 0.096 58.320 58.100 0.207 0.000 1.227 176 Y CB -0.570 37.993 38.460 0.171 0.000 1.012 176 Y HN 0.090 nan 8.280 nan 0.000 0.552 177 C N 0.109 119.578 119.300 0.282 0.000 2.446 177 C HA -0.147 4.314 4.460 0.002 0.000 0.277 177 C C 2.562 177.662 174.990 0.183 0.000 1.275 177 C CA 0.966 60.102 59.018 0.198 0.000 1.727 177 C CB -0.742 27.076 27.740 0.130 0.000 2.010 177 C HN 0.496 nan 8.230 nan 0.000 0.486 178 K N -0.091 120.408 120.400 0.166 0.000 2.097 178 K HA -0.122 4.199 4.320 0.002 0.000 0.205 178 K C 1.809 178.568 176.600 0.265 0.000 1.050 178 K CA 1.215 57.598 56.287 0.160 0.000 0.938 178 K CB -0.354 32.202 32.500 0.093 0.000 0.718 178 K HN 0.460 nan 8.250 nan 0.000 0.442 179 F N 2.724 122.746 119.950 0.119 0.000 2.134 179 F HA -0.186 4.342 4.527 0.002 0.000 0.299 179 F C 2.305 178.268 175.800 0.271 0.000 1.097 179 F CA 1.555 59.670 58.000 0.192 0.000 1.264 179 F CB -0.283 38.824 39.000 0.178 0.000 1.001 179 F HN 0.076 nan 8.300 nan 0.000 0.479 180 E N -0.106 120.222 120.200 0.213 0.000 2.077 180 E HA -0.240 4.111 4.350 0.002 0.000 0.193 180 E C 1.796 178.417 176.600 0.035 0.000 0.989 180 E CA 1.715 58.152 56.400 0.061 0.000 0.800 180 E CB -0.275 29.505 29.700 0.132 0.000 0.746 180 E HN 0.367 nan 8.360 nan 0.000 0.452 181 D N -0.013 120.446 120.400 0.097 0.000 2.123 181 D HA -0.182 4.459 4.640 0.002 0.000 0.196 181 D C 1.440 177.783 176.300 0.071 0.000 0.992 181 D CA 1.030 55.074 54.000 0.075 0.000 0.833 181 D CB -0.566 40.292 40.800 0.096 0.000 0.954 181 D HN 0.409 nan 8.370 nan 0.000 0.455 182 W N 1.070 122.342 121.300 -0.047 0.000 2.379 182 W HA -0.109 4.553 4.660 0.002 0.000 0.307 182 W C 2.050 178.487 176.519 -0.136 0.000 1.200 182 W CA 0.699 58.009 57.345 -0.059 0.000 1.297 182 W CB -0.456 29.006 29.460 0.003 0.000 1.140 182 W HN -0.064 nan 8.180 nan 0.000 0.507 183 L N 0.578 121.664 121.223 -0.229 0.000 2.072 183 L HA -0.174 4.168 4.340 0.002 0.000 0.205 183 L C 2.307 178.911 176.870 -0.442 0.000 1.079 183 L CA 1.810 56.349 54.840 -0.501 0.000 0.752 183 L CB -1.059 40.663 42.059 -0.561 0.000 0.906 183 L HN -0.043 nan 8.230 nan 0.000 0.436 184 M N -0.169 119.265 119.600 -0.277 0.000 2.089 184 M HA -0.182 4.300 4.480 0.002 0.000 0.257 184 M C -0.003 176.167 176.300 -0.216 0.000 1.071 184 M CA 2.113 57.297 55.300 -0.194 0.000 1.096 184 M CB -2.526 30.055 32.600 -0.032 0.000 1.330 184 M HN 0.149 nan 8.290 nan 0.000 0.403 185 P HA -0.060 nan 4.420 nan 0.000 0.217 185 P C 1.759 178.905 177.300 -0.256 0.000 1.150 185 P CA 1.131 64.113 63.100 -0.197 0.000 0.832 185 P CB -0.134 31.441 31.700 -0.208 0.000 0.787 186 I N -1.521 118.813 120.570 -0.394 0.000 2.315 186 I HA -0.186 3.985 4.170 0.002 0.000 0.248 186 I C 2.157 178.049 176.117 -0.375 0.000 1.117 186 I CA 1.185 62.244 61.300 -0.401 0.000 1.404 186 I CB -0.579 37.083 38.000 -0.565 0.000 1.071 186 I HN -0.105 nan 8.210 nan 0.000 0.419 187 L N 0.174 121.116 121.223 -0.468 0.000 2.141 187 L HA -0.191 4.151 4.340 0.002 0.000 0.209 187 L C 2.096 178.734 176.870 -0.387 0.000 1.094 187 L CA 1.019 55.503 54.840 -0.593 0.000 0.763 187 L CB -0.696 40.745 42.059 -1.029 0.000 0.908 187 L HN 0.250 nan 8.230 nan 0.000 0.437 188 D N -0.280 120.007 120.400 -0.189 0.000 2.097 188 D HA -0.180 4.461 4.640 0.002 0.000 0.195 188 D C 2.357 178.656 176.300 -0.001 0.000 0.989 188 D CA 1.055 55.086 54.000 0.052 0.000 0.827 188 D CB -0.086 40.750 40.800 0.059 0.000 0.966 188 D HN 0.232 nan 8.370 nan 0.000 0.456 189 Q N -0.174 119.592 119.800 -0.056 0.000 2.119 189 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 189 Q C 2.358 178.386 176.000 0.045 0.000 0.972 189 Q CA 0.647 56.444 55.803 -0.011 0.000 0.847 189 Q CB -0.301 28.418 28.738 -0.032 0.000 0.903 189 Q HN 0.426 nan 8.270 nan 0.000 0.433 190 M N -0.328 119.243 119.600 -0.049 0.000 2.117 190 M HA -0.158 4.323 4.480 0.002 0.000 0.262 190 M C 2.152 178.575 176.300 0.205 0.000 1.065 190 M CA 1.182 56.476 55.300 -0.011 0.000 1.114 190 M CB -0.211 31.994 32.600 -0.658 0.000 1.361 190 M HN -0.029 nan 8.290 nan 0.000 0.408 191 V N -0.348 119.605 119.914 0.065 0.000 2.667 191 V HA -0.229 3.892 4.120 0.002 0.000 0.252 191 V C 2.279 178.453 176.094 0.133 0.000 1.065 191 V CA 1.292 63.666 62.300 0.124 0.000 1.083 191 V CB -0.579 31.305 31.823 0.102 0.000 0.692 191 V HN 0.456 nan 8.190 nan 0.000 0.468 192 M N 0.652 120.318 119.600 0.109 0.000 2.099 192 M HA -0.139 4.342 4.480 0.002 0.000 0.262 192 M C 2.025 178.383 176.300 0.097 0.000 1.067 192 M CA 1.862 57.212 55.300 0.082 0.000 1.124 192 M CB -0.537 32.097 32.600 0.058 0.000 1.353 192 M HN 0.331 nan 8.290 nan 0.000 0.410 193 E N -0.728 119.558 120.200 0.143 0.000 2.110 193 E HA -0.273 4.078 4.350 0.002 0.000 0.193 193 E C 2.023 178.677 176.600 0.089 0.000 0.988 193 E CA 1.427 57.900 56.400 0.121 0.000 0.804 193 E CB -0.298 29.512 29.700 0.183 0.000 0.745 193 E HN 0.695 nan 8.360 nan 0.000 0.458 194 Q N 0.728 120.644 119.800 0.193 0.000 2.050 194 Q HA -0.167 4.175 4.340 0.002 0.000 0.202 194 Q C 1.528 177.565 176.000 0.063 0.000 0.980 194 Q CA 1.329 57.208 55.803 0.127 0.000 0.840 194 Q CB 0.137 29.047 28.738 0.286 0.000 0.898 194 Q HN 0.167 nan 8.270 nan 0.000 0.424 195 N N -0.500 118.244 118.700 0.074 0.000 2.416 195 N HA -0.049 4.692 4.740 0.002 0.000 0.177 195 N C 1.425 176.949 175.510 0.024 0.000 1.036 195 N CA 1.566 54.642 53.050 0.043 0.000 0.901 195 N CB 0.384 38.898 38.487 0.044 0.000 0.976 195 N HN 0.483 nan 8.380 nan 0.000 0.444 196 T N -3.267 111.301 114.554 0.024 0.000 2.955 196 T HA 0.259 4.610 4.350 0.002 0.000 0.251 196 T C 1.220 175.919 174.700 -0.001 0.000 1.002 196 T CA -0.017 62.090 62.100 0.011 0.000 0.970 196 T CB 0.263 69.140 68.868 0.014 0.000 1.091 196 T HN -0.019 nan 8.240 nan 0.000 0.495 197 E N 0.825 121.022 120.200 -0.006 0.000 2.498 197 E HA 0.372 4.723 4.350 0.002 0.000 0.203 197 E C 1.191 177.759 176.600 -0.052 0.000 1.013 197 E CA 0.025 56.408 56.400 -0.027 0.000 0.927 197 E CB 0.455 30.137 29.700 -0.030 0.000 1.012 197 E HN 0.626 nan 8.360 nan 0.000 0.482 198 G N 1.666 110.439 108.800 -0.046 0.000 2.153 198 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 198 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 198 G C 0.483 175.313 174.900 -0.118 0.000 0.994 198 G CA 0.321 45.384 45.100 -0.062 0.000 0.698 198 G HN 0.176 nan 8.290 nan 0.000 0.521 199 V N 1.094 120.897 119.914 -0.184 0.000 2.599 199 V HA 0.255 4.377 4.120 0.002 0.000 0.300 199 V C 0.529 176.400 176.094 -0.372 0.000 1.034 199 V CA 0.180 62.249 62.300 -0.384 0.000 1.115 199 V CB 1.189 32.613 31.823 -0.666 0.000 0.934 199 V HN 0.249 nan 8.190 nan 0.000 0.485 200 K N 4.994 125.187 120.400 -0.346 0.000 2.347 200 K HA 0.264 4.585 4.320 0.002 0.000 0.262 200 K C -0.763 175.735 176.600 -0.171 0.000 1.052 200 K CA -0.147 56.036 56.287 -0.173 0.000 0.946 200 K CB 0.766 33.215 32.500 -0.085 0.000 1.220 200 K HN 0.618 nan 8.250 nan 0.000 0.450 201 W N 1.951 123.256 121.300 0.009 0.000 2.218 201 W HA 0.134 4.795 4.660 0.002 0.000 0.326 201 W C 1.196 177.725 176.519 0.017 0.000 1.276 201 W CA 0.049 57.399 57.345 0.008 0.000 1.210 201 W CB 0.896 30.355 29.460 -0.001 0.000 1.143 201 W HN 0.478 nan 8.180 nan 0.000 0.563 202 T N -0.327 114.426 114.554 0.331 0.000 2.883 202 T HA 0.374 4.725 4.350 0.002 0.000 0.296 202 T C -2.380 172.434 174.700 0.190 0.000 1.117 202 T CA -2.082 60.143 62.100 0.209 0.000 1.006 202 T CB 2.053 71.024 68.868 0.171 0.000 1.191 202 T HN -0.027 nan 8.240 nan 0.000 0.508 203 P HA -0.169 nan 4.420 nan 0.000 0.215 203 P C 2.016 179.343 177.300 0.044 0.000 1.157 203 P CA 2.120 65.264 63.100 0.073 0.000 0.874 203 P CB -0.089 31.651 31.700 0.066 0.000 0.790 204 S N -0.292 115.435 115.700 0.046 0.000 2.370 204 S HA -0.201 4.270 4.470 0.002 0.000 0.226 204 S C 1.841 176.450 174.600 0.015 0.000 1.033 204 S CA 1.326 59.478 58.200 -0.080 0.000 1.011 204 S CB -1.123 61.944 63.200 -0.222 0.000 0.852 204 S HN 0.144 nan 8.310 nan 0.000 0.457 205 K N 0.701 121.179 120.400 0.129 0.000 2.057 205 K HA -0.013 4.308 4.320 0.002 0.000 0.207 205 K C 2.365 179.179 176.600 0.356 0.000 1.049 205 K CA 1.595 58.016 56.287 0.224 0.000 0.931 205 K CB -0.356 32.288 32.500 0.240 0.000 0.714 205 K HN 0.490 nan 8.250 nan 0.000 0.440 206 M N 1.067 120.844 119.600 0.295 0.000 2.067 206 M HA -0.173 4.308 4.480 0.002 0.000 0.260 206 M C 1.972 178.287 176.300 0.025 0.000 1.069 206 M CA 1.690 57.030 55.300 0.067 0.000 1.117 206 M CB -0.096 32.460 32.600 -0.073 0.000 1.334 206 M HN 0.059 nan 8.290 nan 0.000 0.407 207 I N 0.639 121.203 120.570 -0.011 0.000 2.208 207 I HA -0.279 3.892 4.170 0.002 0.000 0.245 207 I C 2.660 178.781 176.117 0.007 0.000 1.097 207 I CA 1.288 62.543 61.300 -0.075 0.000 1.363 207 I CB -0.769 37.100 38.000 -0.218 0.000 1.051 207 I HN 0.442 nan 8.210 nan 0.000 0.413 208 A N 0.878 123.721 122.820 0.038 0.000 1.902 208 A HA -0.259 4.062 4.320 0.002 0.000 0.217 208 A C 2.332 179.978 177.584 0.104 0.000 1.181 208 A CA 2.023 54.100 52.037 0.066 0.000 0.623 208 A CB -0.526 18.510 19.000 0.061 0.000 0.818 208 A HN 0.331 nan 8.150 nan 0.000 0.443 209 R N 0.393 120.977 120.500 0.140 0.000 2.070 209 R HA -0.058 4.283 4.340 0.002 0.000 0.233 209 R C 1.850 178.225 176.300 0.126 0.000 1.137 209 R CA 2.065 58.249 56.100 0.140 0.000 0.945 209 R CB -1.112 29.282 30.300 0.157 0.000 0.845 209 R HN 0.476 nan 8.270 nan 0.000 0.430 210 L N -0.249 121.054 121.223 0.133 0.000 2.127 210 L HA -0.051 4.290 4.340 0.002 0.000 0.211 210 L C 2.482 179.554 176.870 0.337 0.000 1.089 210 L CA 1.494 56.505 54.840 0.286 0.000 0.757 210 L CB -1.000 41.248 42.059 0.314 0.000 0.899 210 L HN 0.513 nan 8.230 nan 0.000 0.434 211 G N 0.029 108.975 108.800 0.244 0.000 2.421 211 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 211 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 211 G C 1.700 176.734 174.900 0.222 0.000 1.171 211 G CA 0.781 46.029 45.100 0.247 0.000 0.775 211 G HN 0.289 nan 8.290 nan 0.000 0.543 212 K N 0.137 120.633 120.400 0.159 0.000 2.057 212 K HA -0.091 4.231 4.320 0.002 0.000 0.207 212 K C 2.422 179.134 176.600 0.187 0.000 1.049 212 K CA 1.260 57.632 56.287 0.140 0.000 0.931 212 K CB -0.042 32.508 32.500 0.083 0.000 0.714 212 K HN 0.160 nan 8.250 nan 0.000 0.440 213 E N 0.816 121.143 120.200 0.213 0.000 2.051 213 E HA -0.201 4.150 4.350 0.002 0.000 0.192 213 E C 2.023 178.868 176.600 0.409 0.000 0.991 213 E CA 0.870 57.423 56.400 0.255 0.000 0.799 213 E CB -0.290 29.530 29.700 0.200 0.000 0.748 213 E HN 0.288 nan 8.360 nan 0.000 0.449 214 I N 1.999 122.846 120.570 0.462 0.000 2.335 214 I HA -0.253 3.918 4.170 0.002 0.000 0.251 214 I C 0.301 176.443 176.117 0.042 0.000 1.129 214 I CA 0.770 62.206 61.300 0.226 0.000 1.402 214 I CB -0.536 37.468 38.000 0.007 0.000 1.069 214 I HN 0.115 nan 8.210 nan 0.000 0.424 215 N N 2.083 120.802 118.700 0.030 0.000 2.686 215 N HA -0.272 4.469 4.740 0.002 0.000 0.261 215 N C -0.720 174.469 175.510 -0.534 0.000 1.001 215 N CA 0.649 53.569 53.050 -0.218 0.000 0.764 215 N CB -1.205 37.248 38.487 -0.057 0.000 0.898 215 N HN 0.535 nan 8.380 nan 0.000 0.544 216 N N -0.005 118.237 118.700 -0.764 0.000 2.371 216 N HA 0.339 5.080 4.740 0.002 0.000 0.291 216 N C -2.293 172.785 175.510 -0.720 0.000 1.053 216 N CA -1.653 51.046 53.050 -0.585 0.000 0.870 216 N CB 1.828 40.142 38.487 -0.289 0.000 1.503 216 N HN -0.040 nan 8.380 nan 0.000 0.485 217 P HA -0.033 nan 4.420 nan 0.000 0.231 217 P C 0.123 177.611 177.300 0.314 0.000 1.158 217 P CA 1.068 64.133 63.100 -0.058 0.000 0.763 217 P CB 0.504 32.264 31.700 0.099 0.000 0.805 218 E N -0.476 119.767 120.200 0.072 0.000 2.474 218 E HA 0.055 4.406 4.350 0.002 0.000 0.194 218 E C 0.654 177.296 176.600 0.072 0.000 1.041 218 E CA -0.076 56.373 56.400 0.081 0.000 0.874 218 E CB 0.151 29.843 29.700 -0.013 0.000 0.914 218 E HN 0.082 nan 8.360 nan 0.000 0.498 219 S N 0.579 116.324 115.700 0.076 0.000 2.489 219 S HA 0.109 4.580 4.470 0.002 0.000 0.277 219 S C 1.332 175.999 174.600 0.112 0.000 1.230 219 S CA -0.578 57.650 58.200 0.045 0.000 1.053 219 S CB 1.329 64.548 63.200 0.031 0.000 0.955 219 S HN -0.061 nan 8.310 nan 0.000 0.488 220 V N 5.982 125.808 119.914 -0.147 0.000 2.255 220 V HA -0.162 3.959 4.120 0.002 0.000 0.247 220 V C 1.568 177.461 176.094 -0.335 0.000 1.051 220 V CA 1.895 63.998 62.300 -0.329 0.000 1.018 220 V CB -1.043 30.313 31.823 -0.777 0.000 0.641 220 V HN 0.969 nan 8.190 nan 0.000 0.445 221 Y N -1.253 119.117 120.300 0.118 0.000 2.439 221 Y HA -0.104 4.447 4.550 0.002 0.000 0.292 221 Y C 2.244 178.167 175.900 0.038 0.000 1.130 221 Y CA 0.584 58.729 58.100 0.075 0.000 1.254 221 Y CB -1.049 37.456 38.460 0.075 0.000 1.000 221 Y HN 0.387 nan 8.280 nan 0.000 0.554 222 Y N -1.134 119.158 120.300 -0.013 0.000 2.163 222 Y HA -0.244 4.308 4.550 0.002 0.000 0.288 222 Y C 1.665 177.414 175.900 -0.252 0.000 1.136 222 Y CA 1.177 59.175 58.100 -0.169 0.000 1.147 222 Y CB -0.854 37.410 38.460 -0.327 0.000 0.987 222 Y HN 0.092 nan 8.280 nan 0.000 0.509 223 W N 0.166 121.295 121.300 -0.285 0.000 2.388 223 W HA -0.048 4.613 4.660 0.002 0.000 0.294 223 W C 2.698 179.035 176.519 -0.304 0.000 1.212 223 W CA 1.587 58.704 57.345 -0.379 0.000 1.271 223 W CB -0.552 28.775 29.460 -0.221 0.000 1.126 223 W HN 0.177 nan 8.180 nan 0.000 0.535 224 A N -0.170 122.666 122.820 0.027 0.000 1.873 224 A HA -0.257 4.064 4.320 0.002 0.000 0.215 224 A C 2.040 179.579 177.584 -0.074 0.000 1.186 224 A CA 1.721 53.767 52.037 0.014 0.000 0.616 224 A CB -0.991 18.082 19.000 0.121 0.000 0.823 224 A HN 0.294 nan 8.150 nan 0.000 0.442 225 Q N 0.488 120.230 119.800 -0.097 0.000 2.061 225 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 225 Q C 2.059 177.864 176.000 -0.325 0.000 0.984 225 Q CA 2.417 58.133 55.803 -0.146 0.000 0.846 225 Q CB -0.359 28.323 28.738 -0.094 0.000 0.902 225 Q HN 0.711 nan 8.270 nan 0.000 0.421 226 K N -0.260 119.878 120.400 -0.436 0.000 2.097 226 K HA -0.088 4.233 4.320 0.002 0.000 0.206 226 K C 1.122 177.417 176.600 -0.508 0.000 1.049 226 K CA 1.335 57.318 56.287 -0.507 0.000 0.933 226 K CB 0.099 32.199 32.500 -0.667 0.000 0.717 226 K HN 0.175 nan 8.250 nan 0.000 0.442 227 N N 0.748 119.251 118.700 -0.327 0.000 2.314 227 N HA -0.005 4.736 4.740 0.002 0.000 0.200 227 N C -0.989 174.436 175.510 -0.142 0.000 1.135 227 N CA 0.270 53.201 53.050 -0.197 0.000 0.835 227 N CB 0.056 38.511 38.487 -0.054 0.000 0.989 227 N HN 0.253 nan 8.380 nan 0.000 0.478 228 H N -0.475 118.579 119.070 -0.026 0.000 2.677 228 H HA -0.148 4.409 4.556 0.002 0.000 0.321 228 H C -0.533 174.785 175.328 -0.018 0.000 1.171 228 H CA 0.395 56.431 56.048 -0.020 0.000 1.139 228 H CB -2.006 27.748 29.762 -0.014 0.000 1.515 228 H HN 0.276 nan 8.280 nan 0.000 0.423 229 I N 2.474 123.059 120.570 0.025 0.000 2.355 229 I HA 0.274 4.446 4.170 0.002 0.000 0.288 229 I C -1.897 174.207 176.117 -0.022 0.000 0.999 229 I CA -1.994 59.311 61.300 0.009 0.000 1.163 229 I CB 1.614 39.613 38.000 -0.002 0.000 1.316 229 I HN 0.023 nan 8.210 nan 0.000 0.454 230 P HA 0.181 nan 4.420 nan 0.000 0.274 230 P C -0.859 176.222 177.300 -0.365 0.000 1.231 230 P CA -0.195 62.761 63.100 -0.239 0.000 0.790 230 P CB 1.735 33.280 31.700 -0.257 0.000 0.951 231 V N 3.114 122.721 119.914 -0.513 0.000 2.444 231 V HA 0.348 4.469 4.120 0.002 0.000 0.294 231 V C -0.240 175.483 176.094 -0.617 0.000 1.022 231 V CA -0.364 61.703 62.300 -0.388 0.000 0.850 231 V CB 0.729 32.452 31.823 -0.167 0.000 0.992 231 V HN 0.345 nan 8.190 nan 0.000 0.426 232 F N 2.148 122.129 119.950 0.052 0.000 2.450 232 F HA 0.723 5.251 4.527 0.002 0.000 0.332 232 F C 0.709 176.513 175.800 0.007 0.000 1.093 232 F CA -0.655 57.386 58.000 0.069 0.000 1.003 232 F CB 2.111 41.214 39.000 0.172 0.000 1.151 232 F HN 0.409 nan 8.300 nan 0.000 0.474 233 S N 3.158 118.943 115.700 0.142 0.000 2.548 233 S HA 0.303 4.775 4.470 0.002 0.000 0.168 233 S C -2.246 172.346 174.600 -0.013 0.000 1.068 233 S CA -0.871 57.336 58.200 0.012 0.000 1.129 233 S CB 0.382 63.553 63.200 -0.047 0.000 1.435 233 S HN 0.277 nan 8.310 nan 0.000 0.410 234 P HA 0.017 nan 4.420 nan 0.000 0.220 234 P C 0.471 177.723 177.300 -0.080 0.000 1.144 234 P CA 0.930 63.958 63.100 -0.121 0.000 0.800 234 P CB 0.206 31.716 31.700 -0.317 0.000 0.772 235 A N -1.344 121.431 122.820 -0.075 0.000 2.855 235 A HA 0.234 4.555 4.320 0.002 0.000 0.301 235 A C 1.157 178.716 177.584 -0.041 0.000 1.076 235 A CA -0.336 51.666 52.037 -0.057 0.000 1.004 235 A CB -0.922 18.039 19.000 -0.065 0.000 1.152 235 A HN 0.023 nan 8.150 nan 0.000 0.531 236 L N 0.619 121.823 121.223 -0.031 0.000 2.263 236 L HA -0.134 4.207 4.340 0.002 0.000 0.216 236 L C 2.415 179.277 176.870 -0.014 0.000 1.111 236 L CA 2.819 57.645 54.840 -0.023 0.000 0.773 236 L CB -0.510 41.537 42.059 -0.019 0.000 0.906 236 L HN 0.602 nan 8.230 nan 0.000 0.439 237 T N -4.819 109.722 114.554 -0.022 0.000 3.113 237 T HA -0.048 4.303 4.350 0.002 0.000 0.256 237 T C 1.012 175.690 174.700 -0.036 0.000 1.131 237 T CA 0.419 62.504 62.100 -0.024 0.000 1.074 237 T CB -0.494 68.355 68.868 -0.033 0.000 0.944 237 T HN 0.282 nan 8.240 nan 0.000 0.516 238 D N 1.669 122.047 120.400 -0.037 0.000 2.688 238 D HA 0.492 5.133 4.640 0.002 0.000 0.228 238 D C 0.583 176.863 176.300 -0.034 0.000 1.116 238 D CA 0.267 54.240 54.000 -0.045 0.000 1.023 238 D CB -0.640 40.133 40.800 -0.045 0.000 1.100 238 D HN 0.600 nan 8.370 nan 0.000 0.487 239 G N -0.654 108.129 108.800 -0.029 0.000 2.356 239 G HA2 0.064 4.025 3.960 0.002 0.000 0.281 239 G HA3 0.064 4.025 3.960 0.002 0.000 0.281 239 G C 0.467 175.370 174.900 0.004 0.000 1.246 239 G CA 0.063 45.151 45.100 -0.020 0.000 0.889 239 G HN 0.027 nan 8.290 nan 0.000 0.486 240 S N -0.972 114.751 115.700 0.039 0.000 2.368 240 S HA -0.031 4.440 4.470 0.002 0.000 0.225 240 S C 2.407 177.204 174.600 0.328 0.000 1.030 240 S CA 1.880 60.169 58.200 0.148 0.000 0.999 240 S CB -0.465 62.861 63.200 0.210 0.000 0.844 240 S HN 0.523 nan 8.310 nan 0.000 0.459 241 L N 0.775 122.223 121.223 0.375 0.000 2.083 241 L HA -0.027 4.314 4.340 0.002 0.000 0.209 241 L C 2.502 179.452 176.870 0.133 0.000 1.083 241 L CA 1.535 56.576 54.840 0.336 0.000 0.752 241 L CB -1.028 41.199 42.059 0.281 0.000 0.899 241 L HN 0.539 nan 8.230 nan 0.000 0.433 242 G N -0.720 108.127 108.800 0.078 0.000 2.421 242 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 242 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 242 G C 1.101 176.003 174.900 0.003 0.000 1.171 242 G CA 0.833 45.943 45.100 0.016 0.000 0.775 242 G HN 0.365 nan 8.290 nan 0.000 0.543 243 D N 0.608 121.002 120.400 -0.010 0.000 2.123 243 D HA -0.116 4.525 4.640 0.002 0.000 0.196 243 D C 2.575 178.835 176.300 -0.068 0.000 0.992 243 D CA 0.944 54.879 54.000 -0.108 0.000 0.833 243 D CB -0.187 40.618 40.800 0.008 0.000 0.954 243 D HN 0.181 nan 8.370 nan 0.000 0.455 244 M N 0.138 119.815 119.600 0.128 0.000 2.175 244 M HA -0.019 4.462 4.480 0.002 0.000 0.264 244 M C 2.509 178.880 176.300 0.118 0.000 1.063 244 M CA 0.676 56.085 55.300 0.182 0.000 1.119 244 M CB -0.848 31.789 32.600 0.061 0.000 1.377 244 M HN 0.047 nan 8.290 nan 0.000 0.415 245 I N -0.405 120.197 120.570 0.053 0.000 2.179 245 I HA -0.313 3.858 4.170 0.002 0.000 0.242 245 I C 2.434 178.609 176.117 0.097 0.000 1.088 245 I CA 1.160 62.483 61.300 0.038 0.000 1.357 245 I CB -0.494 37.507 38.000 0.002 0.000 1.051 245 I HN 0.093 nan 8.210 nan 0.000 0.409 246 F N 2.080 121.967 119.950 -0.106 0.000 2.025 246 F HA -0.307 4.221 4.527 0.003 0.000 0.297 246 F C 2.182 177.996 175.800 0.023 0.000 1.132 246 F CA 1.719 59.629 58.000 -0.151 0.000 1.191 246 F CB -0.852 37.949 39.000 -0.332 0.000 0.963 246 F HN -0.081 nan 8.300 nan 0.000 0.481 247 F N 0.164 120.092 119.950 -0.037 0.000 2.126 247 F HA -0.223 4.305 4.527 0.002 0.000 0.299 247 F C 2.880 178.711 175.800 0.052 0.000 1.096 247 F CA 1.880 59.852 58.000 -0.046 0.000 1.255 247 F CB -1.722 37.297 39.000 0.031 0.000 0.997 247 F HN 0.266 nan 8.300 nan 0.000 0.479 248 H N 0.368 119.524 119.070 0.144 0.000 2.421 248 H HA -0.122 4.435 4.556 0.002 0.000 0.298 248 H C 2.232 177.552 175.328 -0.014 0.000 1.087 248 H CA 1.558 57.636 56.048 0.050 0.000 1.330 248 H CB -0.016 29.745 29.762 -0.001 0.000 1.388 248 H HN 0.334 nan 8.280 nan 0.000 0.526 249 S N -0.356 115.319 115.700 -0.042 0.000 2.500 249 S HA -0.143 4.328 4.470 0.002 0.000 0.239 249 S C 1.741 176.147 174.600 -0.323 0.000 0.989 249 S CA 0.621 58.711 58.200 -0.185 0.000 0.951 249 S CB -0.712 62.352 63.200 -0.226 0.000 0.759 249 S HN 0.396 nan 8.310 nan 0.000 0.523 250 Y N 2.801 122.996 120.300 -0.176 0.000 2.206 250 Y HA 0.068 4.619 4.550 0.002 0.000 0.292 250 Y C 2.578 178.388 175.900 -0.149 0.000 1.123 250 Y CA 1.377 59.384 58.100 -0.155 0.000 1.142 250 Y CB -0.182 38.184 38.460 -0.156 0.000 1.006 250 Y HN 0.447 nan 8.280 nan 0.000 0.518 251 K N -0.921 119.445 120.400 -0.057 0.000 2.137 251 K HA -0.030 4.291 4.320 0.002 0.000 0.202 251 K C 0.424 176.919 176.600 -0.176 0.000 1.052 251 K CA 1.336 57.553 56.287 -0.116 0.000 0.961 251 K CB 0.080 32.491 32.500 -0.148 0.000 0.741 251 K HN -0.035 nan 8.250 nan 0.000 0.452 252 N N 2.215 120.732 118.700 -0.304 0.000 2.918 252 N HA 0.289 5.030 4.740 0.002 0.000 0.270 252 N C -2.752 172.678 175.510 -0.134 0.000 1.536 252 N CA -2.020 50.889 53.050 -0.235 0.000 0.877 252 N CB 1.231 39.512 38.487 -0.343 0.000 1.190 252 N HN 0.172 nan 8.380 nan 0.000 0.492 253 P HA 0.279 nan 4.420 nan 0.000 0.274 253 P C 0.699 177.982 177.300 -0.027 0.000 1.246 253 P CA 0.454 63.506 63.100 -0.079 0.000 0.795 253 P CB 1.247 32.891 31.700 -0.093 0.000 1.006 254 G N -0.661 108.130 108.800 -0.016 0.000 2.278 254 G HA2 -0.212 3.749 3.960 0.002 0.000 0.210 254 G HA3 -0.212 3.749 3.960 0.002 0.000 0.210 254 G C -0.111 174.811 174.900 0.037 0.000 1.000 254 G CA -0.041 45.066 45.100 0.012 0.000 0.635 254 G HN 0.639 nan 8.290 nan 0.000 0.495 255 L N 2.197 123.444 121.223 0.040 0.000 2.578 255 L HA 0.501 4.843 4.340 0.002 0.000 0.279 255 L C 0.277 177.178 176.870 0.052 0.000 1.227 255 L CA 0.392 55.260 54.840 0.047 0.000 0.900 255 L CB 0.923 42.982 42.059 0.001 0.000 1.144 255 L HN 0.199 nan 8.230 nan 0.000 0.496 256 V N 6.911 126.883 119.914 0.098 0.000 2.604 256 V HA 0.424 4.545 4.120 0.002 0.000 0.305 256 V C -0.178 175.991 176.094 0.125 0.000 1.043 256 V CA -0.626 61.729 62.300 0.091 0.000 0.888 256 V CB 1.786 33.663 31.823 0.089 0.000 0.995 256 V HN 0.580 nan 8.190 nan 0.000 0.429 257 L N 3.730 125.004 121.223 0.085 0.000 2.345 257 L HA 0.472 4.814 4.340 0.002 0.000 0.274 257 L C -0.775 176.144 176.870 0.082 0.000 0.999 257 L CA -0.417 54.482 54.840 0.098 0.000 0.849 257 L CB 1.645 43.735 42.059 0.051 0.000 1.220 257 L HN 0.679 nan 8.230 nan 0.000 0.422 258 D N 3.213 123.673 120.400 0.100 0.000 2.277 258 D HA 0.212 4.853 4.640 0.002 0.000 0.249 258 D C 1.057 177.406 176.300 0.081 0.000 1.134 258 D CA -0.351 53.696 54.000 0.077 0.000 0.863 258 D CB 1.169 42.014 40.800 0.074 0.000 1.143 258 D HN 0.512 nan 8.370 nan 0.000 0.458 259 I N 1.079 121.685 120.570 0.061 0.000 3.603 259 I HA 0.044 4.215 4.170 0.002 0.000 0.297 259 I C 1.120 177.279 176.117 0.068 0.000 1.269 259 I CA -0.244 61.094 61.300 0.063 0.000 1.361 259 I CB 0.127 38.145 38.000 0.030 0.000 1.063 259 I HN 0.199 nan 8.210 nan 0.000 0.448 260 V N 1.955 121.904 119.914 0.058 0.000 2.323 260 V HA -0.214 3.907 4.120 0.002 0.000 0.244 260 V C 2.724 178.855 176.094 0.061 0.000 1.041 260 V CA 2.320 64.652 62.300 0.053 0.000 1.025 260 V CB -0.626 31.221 31.823 0.040 0.000 0.656 260 V HN 0.466 nan 8.190 nan 0.000 0.451 261 E N 0.698 120.940 120.200 0.070 0.000 2.153 261 E HA -0.243 4.108 4.350 0.002 0.000 0.194 261 E C 1.691 178.355 176.600 0.107 0.000 0.988 261 E CA 1.576 58.022 56.400 0.077 0.000 0.811 261 E CB -0.411 29.333 29.700 0.074 0.000 0.746 261 E HN 0.549 nan 8.360 nan 0.000 0.466 262 D N -0.340 120.147 120.400 0.145 0.000 2.219 262 D HA -0.076 4.565 4.640 0.002 0.000 0.205 262 D C 1.842 178.169 176.300 0.046 0.000 0.970 262 D CA 0.389 54.524 54.000 0.224 0.000 0.851 262 D CB -0.094 40.901 40.800 0.326 0.000 0.943 262 D HN 0.239 nan 8.370 nan 0.000 0.488 263 L N 0.205 121.455 121.223 0.045 0.000 2.056 263 L HA -0.125 4.216 4.340 0.002 0.000 0.207 263 L C 2.363 179.199 176.870 -0.056 0.000 1.078 263 L CA 1.125 55.963 54.840 -0.004 0.000 0.749 263 L CB 0.003 42.088 42.059 0.043 0.000 0.901 263 L HN -0.017 nan 8.230 nan 0.000 0.433 264 R N -0.410 120.089 120.500 -0.002 0.000 2.073 264 R HA -0.178 4.163 4.340 0.002 0.000 0.234 264 R C 2.232 178.536 176.300 0.007 0.000 1.134 264 R CA 1.280 57.387 56.100 0.013 0.000 0.952 264 R CB -0.423 29.903 30.300 0.042 0.000 0.850 264 R HN 0.342 nan 8.270 nan 0.000 0.433 265 L N 0.433 121.667 121.223 0.018 0.000 1.989 265 L HA -0.224 4.117 4.340 0.002 0.000 0.211 265 L C 2.588 179.411 176.870 -0.079 0.000 1.071 265 L CA 1.405 56.285 54.840 0.066 0.000 0.749 265 L CB -0.445 41.775 42.059 0.268 0.000 0.890 265 L HN 0.246 nan 8.230 nan 0.000 0.431 266 I N -0.210 120.046 120.570 -0.524 0.000 2.315 266 I HA -0.270 3.901 4.170 0.002 0.000 0.248 266 I C 2.249 178.251 176.117 -0.192 0.000 1.117 266 I CA 1.199 62.124 61.300 -0.625 0.000 1.404 266 I CB -0.097 37.211 38.000 -1.153 0.000 1.071 266 I HN 0.348 nan 8.210 nan 0.000 0.419 267 N N 0.670 119.264 118.700 -0.178 0.000 2.084 267 N HA -0.173 4.568 4.740 0.002 0.000 0.190 267 N C 1.848 177.354 175.510 -0.006 0.000 1.030 267 N CA 2.207 55.198 53.050 -0.098 0.000 0.849 267 N CB -0.858 37.575 38.487 -0.090 0.000 1.012 267 N HN 0.500 nan 8.380 nan 0.000 0.423 268 T N -0.921 113.671 114.554 0.063 0.000 2.929 268 T HA -0.068 4.283 4.350 0.002 0.000 0.271 268 T C 1.626 176.476 174.700 0.249 0.000 1.085 268 T CA 0.822 63.045 62.100 0.205 0.000 1.125 268 T CB -0.066 68.985 68.868 0.306 0.000 0.874 268 T HN 0.078 nan 8.240 nan 0.000 0.494 269 Q N 0.951 120.864 119.800 0.188 0.000 2.119 269 Q HA 0.106 4.447 4.340 0.002 0.000 0.201 269 Q C 2.737 178.894 176.000 0.262 0.000 0.972 269 Q CA 1.633 57.561 55.803 0.209 0.000 0.847 269 Q CB -0.615 28.223 28.738 0.167 0.000 0.903 269 Q HN 0.744 nan 8.270 nan 0.000 0.433 270 A N 0.753 123.736 122.820 0.271 0.000 1.872 270 A HA -0.092 4.229 4.320 0.002 0.000 0.214 270 A C 2.172 179.771 177.584 0.026 0.000 1.187 270 A CA 0.758 52.918 52.037 0.204 0.000 0.614 270 A CB -0.618 18.390 19.000 0.014 0.000 0.826 270 A HN 0.260 nan 8.150 nan 0.000 0.442 271 I N -1.549 118.960 120.570 -0.102 0.000 2.151 271 I HA -0.269 3.902 4.170 0.002 0.000 0.243 271 I C 1.570 177.379 176.117 -0.513 0.000 1.080 271 I CA 1.490 62.567 61.300 -0.371 0.000 1.339 271 I CB -0.286 37.360 38.000 -0.591 0.000 1.039 271 I HN 0.308 nan 8.210 nan 0.000 0.409 272 F N 0.886 120.868 119.950 0.053 0.000 2.732 272 F HA 0.348 4.876 4.527 0.002 0.000 0.303 272 F C 1.231 177.065 175.800 0.057 0.000 1.110 272 F CA -0.436 57.592 58.000 0.047 0.000 1.355 272 F CB -0.655 38.367 39.000 0.037 0.000 1.081 272 F HN -0.131 nan 8.300 nan 0.000 0.565 273 A N 0.378 123.287 122.820 0.148 0.000 2.407 273 A HA 0.259 4.580 4.320 0.002 0.000 0.248 273 A C 1.492 179.144 177.584 0.112 0.000 1.082 273 A CA -0.416 51.707 52.037 0.143 0.000 0.785 273 A CB 0.630 19.732 19.000 0.170 0.000 1.020 273 A HN 0.083 nan 8.150 nan 0.000 0.489 274 K N -0.155 120.310 120.400 0.110 0.000 2.167 274 K HA 0.048 4.369 4.320 0.002 0.000 0.203 274 K C 0.347 177.003 176.600 0.093 0.000 1.052 274 K CA 0.943 57.285 56.287 0.091 0.000 0.956 274 K CB -0.607 31.943 32.500 0.084 0.000 0.735 274 K HN 0.698 nan 8.250 nan 0.000 0.451 275 C N 0.390 119.763 119.300 0.121 0.000 3.283 275 C HA 0.429 4.890 4.460 0.002 0.000 0.359 275 C C -1.124 173.987 174.990 0.202 0.000 1.160 275 C CA -0.512 58.594 59.018 0.147 0.000 1.232 275 C CB 1.070 28.913 27.740 0.172 0.000 1.571 275 C HN 0.565 nan 8.230 nan 0.000 0.522 276 T N 1.845 116.536 114.554 0.227 0.000 2.907 276 T HA 0.893 5.245 4.350 0.002 0.000 0.292 276 T C -0.215 174.696 174.700 0.352 0.000 1.043 276 T CA 0.043 62.325 62.100 0.303 0.000 1.003 276 T CB 1.817 70.874 68.868 0.314 0.000 1.084 276 T HN 1.786 nan 8.240 nan 0.000 0.483 277 G N 1.336 110.354 108.800 0.364 0.000 2.571 277 G HA2 0.645 4.606 3.960 0.002 0.000 0.304 277 G HA3 0.645 4.606 3.960 0.002 0.000 0.304 277 G C -1.143 173.918 174.900 0.270 0.000 1.314 277 G CA -1.124 44.173 45.100 0.328 0.000 0.975 277 G HN 0.805 nan 8.290 nan 0.000 0.485 278 M N 1.884 121.569 119.600 0.143 0.000 2.197 278 M HA 0.447 4.928 4.480 0.002 0.000 0.301 278 M C -1.030 175.261 176.300 -0.016 0.000 0.987 278 M CA -0.386 54.943 55.300 0.048 0.000 0.921 278 M CB 2.539 35.059 32.600 -0.135 0.000 1.569 278 M HN 0.222 nan 8.290 nan 0.000 0.431 279 I N 5.225 125.832 120.570 0.063 0.000 2.390 279 I HA 0.469 4.640 4.170 0.002 0.000 0.283 279 I C -0.890 175.236 176.117 0.014 0.000 1.016 279 I CA -0.384 60.958 61.300 0.070 0.000 1.151 279 I CB 1.030 39.174 38.000 0.240 0.000 1.293 279 I HN 0.642 nan 8.210 nan 0.000 0.458 280 I N 7.135 127.643 120.570 -0.103 0.000 2.389 280 I HA 0.391 4.563 4.170 0.002 0.000 0.288 280 I C -0.535 175.590 176.117 0.014 0.000 0.999 280 I CA -0.582 60.685 61.300 -0.055 0.000 1.129 280 I CB 1.680 39.610 38.000 -0.117 0.000 1.288 280 I HN 0.311 nan 8.210 nan 0.000 0.444 281 L N 6.496 127.725 121.223 0.009 0.000 2.280 281 L HA 0.810 5.152 4.340 0.002 0.000 0.287 281 L C 0.707 177.606 176.870 0.047 0.000 1.023 281 L CA -0.415 54.425 54.840 -0.001 0.000 0.819 281 L CB 0.888 42.871 42.059 -0.127 0.000 1.212 281 L HN 0.926 nan 8.230 nan 0.000 0.420 282 G N 2.339 111.175 108.800 0.060 0.000 2.660 282 G HA2 0.085 4.046 3.960 0.002 0.000 0.247 282 G HA3 0.085 4.046 3.960 0.002 0.000 0.247 282 G C -0.226 174.714 174.900 0.066 0.000 1.328 282 G CA -0.363 44.772 45.100 0.057 0.000 0.884 282 G HN 0.969 nan 8.290 nan 0.000 0.531 283 G N -2.119 106.710 108.800 0.048 0.000 3.302 283 G HA2 0.961 4.922 3.960 0.002 0.000 0.170 283 G HA3 0.961 4.922 3.960 0.002 0.000 0.170 283 G C 1.302 176.223 174.900 0.036 0.000 1.119 283 G CA 1.252 46.379 45.100 0.045 0.000 0.826 283 G HN 2.744 nan 8.290 nan 0.000 0.646 284 G N -1.556 107.257 108.800 0.021 0.000 2.601 284 G HA2 -0.095 3.866 3.960 0.002 0.000 0.252 284 G HA3 -0.095 3.866 3.960 0.002 0.000 0.252 284 G C 1.176 176.092 174.900 0.027 0.000 1.294 284 G CA 0.847 45.951 45.100 0.007 0.000 0.912 284 G HN 1.415 nan 8.290 nan 0.000 0.574 285 V N 0.145 120.058 119.914 -0.001 0.000 2.250 285 V HA -0.294 3.827 4.120 0.002 0.000 0.253 285 V C 3.162 179.298 176.094 0.070 0.000 1.065 285 V CA 2.946 65.251 62.300 0.007 0.000 1.039 285 V CB -1.248 30.541 31.823 -0.056 0.000 0.647 285 V HN 0.829 nan 8.190 nan 0.000 0.446 286 V N -0.094 119.843 119.914 0.039 0.000 2.231 286 V HA -0.396 3.725 4.120 0.002 0.000 0.250 286 V C 2.439 178.582 176.094 0.080 0.000 1.058 286 V CA 2.759 65.090 62.300 0.051 0.000 1.022 286 V CB -0.772 31.046 31.823 -0.008 0.000 0.640 286 V HN 0.605 nan 8.190 nan 0.000 0.445 287 K N -1.020 119.425 120.400 0.075 0.000 2.026 287 K HA -0.256 4.065 4.320 0.002 0.000 0.208 287 K C 2.413 179.048 176.600 0.058 0.000 1.048 287 K CA 1.810 58.148 56.287 0.084 0.000 0.929 287 K CB -0.361 32.210 32.500 0.118 0.000 0.713 287 K HN 0.622 nan 8.250 nan 0.000 0.439 288 H N -0.436 118.631 119.070 -0.004 0.000 2.357 288 H HA -0.152 4.405 4.556 0.002 0.000 0.301 288 H C 2.033 177.347 175.328 -0.023 0.000 1.082 288 H CA 2.113 58.130 56.048 -0.052 0.000 1.342 288 H CB -0.048 29.666 29.762 -0.079 0.000 1.389 288 H HN 0.373 nan 8.280 nan 0.000 0.511 289 H N 0.565 119.660 119.070 0.040 0.000 2.352 289 H HA -0.065 4.492 4.556 0.002 0.000 0.299 289 H C 2.556 177.815 175.328 -0.116 0.000 1.097 289 H CA 1.900 57.943 56.048 -0.008 0.000 1.311 289 H CB -0.300 29.476 29.762 0.024 0.000 1.377 289 H HN 0.327 nan 8.280 nan 0.000 0.504 290 I N -0.430 120.080 120.570 -0.100 0.000 2.252 290 I HA -0.220 3.951 4.170 0.002 0.000 0.245 290 I C 2.613 178.503 176.117 -0.378 0.000 1.102 290 I CA 1.035 62.183 61.300 -0.253 0.000 1.385 290 I CB -0.508 37.408 38.000 -0.139 0.000 1.064 290 I HN 0.333 nan 8.210 nan 0.000 0.414 291 A N 0.422 123.068 122.820 -0.290 0.000 2.015 291 A HA -0.230 4.091 4.320 0.002 0.000 0.219 291 A C 2.109 179.489 177.584 -0.339 0.000 1.163 291 A CA 1.788 53.650 52.037 -0.291 0.000 0.646 291 A CB -0.937 17.925 19.000 -0.231 0.000 0.806 291 A HN 0.525 nan 8.150 nan 0.000 0.448 292 N N -0.202 118.259 118.700 -0.399 0.000 2.216 292 N HA -0.066 4.675 4.740 0.002 0.000 0.183 292 N C 1.915 177.261 175.510 -0.273 0.000 1.017 292 N CA 0.849 53.702 53.050 -0.328 0.000 0.861 292 N CB -0.132 38.192 38.487 -0.272 0.000 0.986 292 N HN 0.415 nan 8.380 nan 0.000 0.428 293 A N 1.183 123.791 122.820 -0.353 0.000 1.933 293 A HA -0.092 4.230 4.320 0.002 0.000 0.218 293 A C 1.835 179.247 177.584 -0.287 0.000 1.175 293 A CA 1.067 52.905 52.037 -0.331 0.000 0.628 293 A CB -0.414 18.343 19.000 -0.405 0.000 0.814 293 A HN 0.385 nan 8.150 nan 0.000 0.444 294 N N -0.269 118.220 118.700 -0.351 0.000 2.494 294 N HA -0.008 4.733 4.740 0.002 0.000 0.182 294 N C 1.530 176.942 175.510 -0.163 0.000 1.076 294 N CA 0.490 53.375 53.050 -0.274 0.000 0.908 294 N CB -0.059 38.234 38.487 -0.323 0.000 0.967 294 N HN 0.527 nan 8.380 nan 0.000 0.449 295 L N 0.671 121.804 121.223 -0.150 0.000 2.217 295 L HA 0.003 4.344 4.340 0.002 0.000 0.211 295 L C 1.875 178.699 176.870 -0.076 0.000 1.107 295 L CA 0.582 55.373 54.840 -0.083 0.000 0.783 295 L CB -0.021 42.002 42.059 -0.059 0.000 0.919 295 L HN 0.065 nan 8.230 nan 0.000 0.442 296 M N 0.106 119.644 119.600 -0.103 0.000 2.358 296 M HA -0.151 4.331 4.480 0.002 0.000 0.264 296 M C 1.750 177.986 176.300 -0.106 0.000 1.064 296 M CA 1.341 56.582 55.300 -0.098 0.000 1.093 296 M CB -0.851 31.682 32.600 -0.112 0.000 1.401 296 M HN 0.404 nan 8.290 nan 0.000 0.440 297 R N -0.804 119.636 120.500 -0.101 0.000 2.546 297 R HA 0.199 4.541 4.340 0.002 0.000 0.320 297 R C -0.009 176.251 176.300 -0.067 0.000 1.021 297 R CA 0.031 56.075 56.100 -0.094 0.000 1.088 297 R CB -0.375 29.876 30.300 -0.083 0.000 1.278 297 R HN 0.119 nan 8.270 nan 0.000 0.557 298 N N 0.488 119.153 118.700 -0.059 0.000 2.776 298 N HA -0.163 4.578 4.740 0.002 0.000 0.249 298 N C -0.437 175.050 175.510 -0.038 0.000 1.111 298 N CA 1.448 54.474 53.050 -0.040 0.000 0.711 298 N CB -1.079 37.387 38.487 -0.035 0.000 1.065 298 N HN 0.901 nan 8.380 nan 0.000 0.556 299 G N -2.133 106.636 108.800 -0.051 0.000 2.674 299 G HA2 0.466 4.427 3.960 0.002 0.000 0.686 299 G HA3 0.466 4.427 3.960 0.002 0.000 0.686 299 G C -0.189 174.675 174.900 -0.059 0.000 1.195 299 G CA 0.026 45.096 45.100 -0.051 0.000 0.776 299 G HN 1.045 nan 8.290 nan 0.000 0.654 300 A N 0.636 123.417 122.820 -0.064 0.000 2.371 300 A HA 0.645 4.966 4.320 0.002 0.000 0.257 300 A C 1.161 178.707 177.584 -0.063 0.000 1.089 300 A CA 0.580 52.588 52.037 -0.048 0.000 0.794 300 A CB 0.373 19.341 19.000 -0.052 0.000 1.029 300 A HN 0.693 nan 8.150 nan 0.000 0.488 301 D N -0.512 119.840 120.400 -0.080 0.000 2.249 301 D HA 0.057 4.698 4.640 0.002 0.000 0.205 301 D C -0.672 175.262 176.300 -0.611 0.000 0.962 301 D CA 1.573 55.380 54.000 -0.323 0.000 0.860 301 D CB 0.140 40.749 40.800 -0.318 0.000 0.955 301 D HN 0.613 nan 8.370 nan 0.000 0.505 302 Y N -0.380 119.939 120.300 0.031 0.000 2.524 302 Y HA 0.547 5.098 4.550 0.002 0.000 0.347 302 Y C -0.455 175.453 175.900 0.013 0.000 1.005 302 Y CA -1.240 56.878 58.100 0.030 0.000 1.025 302 Y CB 2.356 40.837 38.460 0.034 0.000 1.275 302 Y HN -0.202 nan 8.280 nan 0.000 0.460 303 A N 1.779 124.694 122.820 0.158 0.000 2.456 303 A HA 0.773 5.094 4.320 0.002 0.000 0.288 303 A C -2.094 175.513 177.584 0.040 0.000 1.042 303 A CA -0.596 51.456 52.037 0.026 0.000 0.738 303 A CB 1.022 20.056 19.000 0.057 0.000 1.266 303 A HN 0.487 nan 8.150 nan 0.000 0.407 304 V N 2.995 122.854 119.914 -0.090 0.000 2.588 304 V HA 0.617 4.738 4.120 0.002 0.000 0.304 304 V C -1.427 174.602 176.094 -0.108 0.000 1.042 304 V CA -0.425 61.891 62.300 0.027 0.000 0.877 304 V CB 1.632 33.501 31.823 0.078 0.000 0.996 304 V HN 0.798 nan 8.190 nan 0.000 0.425 305 Y N 4.375 124.712 120.300 0.061 0.000 2.462 305 Y HA 0.722 5.273 4.550 0.002 0.000 0.346 305 Y C -0.031 175.886 175.900 0.028 0.000 0.976 305 Y CA -1.087 57.031 58.100 0.030 0.000 1.044 305 Y CB 2.065 40.511 38.460 -0.023 0.000 1.230 305 Y HN 0.397 nan 8.280 nan 0.000 0.455 306 I N 3.920 124.606 120.570 0.192 0.000 2.517 306 I HA 0.330 4.501 4.170 0.002 0.000 0.280 306 I C -1.309 174.857 176.117 0.082 0.000 1.061 306 I CA -0.492 60.888 61.300 0.133 0.000 1.091 306 I CB 1.119 39.220 38.000 0.169 0.000 1.205 306 I HN 0.789 nan 8.210 nan 0.000 0.459 307 N N 1.978 120.688 118.700 0.017 0.000 2.825 307 N HA 0.350 5.091 4.740 0.002 0.000 0.253 307 N C 0.001 175.498 175.510 -0.021 0.000 1.426 307 N CA -0.645 52.409 53.050 0.006 0.000 0.851 307 N CB 1.524 40.017 38.487 0.010 0.000 1.470 307 N HN 0.224 nan 8.380 nan 0.000 0.517 308 T N -3.315 111.256 114.554 0.029 0.000 3.092 308 T HA 0.527 4.878 4.350 0.002 0.000 0.258 308 T C 0.598 175.352 174.700 0.089 0.000 1.031 308 T CA -0.066 62.080 62.100 0.076 0.000 0.925 308 T CB -0.483 68.434 68.868 0.082 0.000 1.036 308 T HN 0.773 nan 8.240 nan 0.000 0.544 309 A N 1.671 124.515 122.820 0.039 0.000 2.386 309 A HA 0.594 4.916 4.320 0.002 0.000 0.248 309 A C 0.185 177.835 177.584 0.109 0.000 1.082 309 A CA -0.470 51.597 52.037 0.049 0.000 0.789 309 A CB 0.376 19.375 19.000 -0.002 0.000 1.025 309 A HN 0.403 nan 8.150 nan 0.000 0.490 310 Q N 0.011 119.895 119.800 0.139 0.000 2.297 310 Q HA 0.228 4.569 4.340 0.002 0.000 0.268 310 Q C 0.776 176.844 176.000 0.113 0.000 1.045 310 Q CA -0.269 55.676 55.803 0.236 0.000 0.861 310 Q CB 1.652 30.635 28.738 0.409 0.000 1.344 310 Q HN 0.966 nan 8.270 nan 0.000 0.452 311 E N 0.940 121.239 120.200 0.166 0.000 2.299 311 E HA -0.119 4.232 4.350 0.002 0.000 0.193 311 E C 1.225 177.844 176.600 0.032 0.000 0.998 311 E CA 0.600 57.045 56.400 0.074 0.000 0.851 311 E CB -0.356 29.408 29.700 0.108 0.000 0.795 311 E HN 0.567 nan 8.360 nan 0.000 0.492 312 F N 3.430 123.403 119.950 0.037 0.000 2.236 312 F HA -0.159 4.368 4.527 0.000 0.000 0.302 312 F C 1.269 177.083 175.800 0.023 0.000 1.073 312 F CA 1.467 59.483 58.000 0.026 0.000 1.336 312 F CB -0.629 38.382 39.000 0.018 0.000 1.040 312 F HN 0.007 nan 8.300 nan 0.000 0.507 313 D N -0.838 119.046 120.400 -0.860 0.000 2.340 313 D HA 0.187 4.828 4.640 0.002 0.000 0.220 313 D C 1.879 178.034 176.300 -0.241 0.000 1.039 313 D CA 0.474 54.128 54.000 -0.576 0.000 0.866 313 D CB -0.426 39.940 40.800 -0.723 0.000 0.913 313 D HN 0.524 nan 8.370 nan 0.000 0.523 314 G N 0.437 109.144 108.800 -0.156 0.000 2.155 314 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 314 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 314 G C 0.432 175.295 174.900 -0.061 0.000 0.983 314 G CA 0.572 45.634 45.100 -0.063 0.000 0.676 314 G HN 0.855 nan 8.290 nan 0.000 0.528 315 S N -0.554 115.081 115.700 -0.108 0.000 2.576 315 S HA 0.434 4.905 4.470 0.002 0.000 0.276 315 S C 1.020 175.589 174.600 -0.052 0.000 1.339 315 S CA 0.660 58.809 58.200 -0.085 0.000 1.039 315 S CB 1.781 64.915 63.200 -0.111 0.000 0.902 315 S HN 0.403 nan 8.310 nan 0.000 0.516 316 D N 1.853 122.227 120.400 -0.043 0.000 2.117 316 D HA -0.147 4.494 4.640 0.002 0.000 0.198 316 D C 2.034 178.315 176.300 -0.032 0.000 0.982 316 D CA 1.685 55.669 54.000 -0.028 0.000 0.828 316 D CB -0.345 40.448 40.800 -0.011 0.000 0.967 316 D HN 0.580 nan 8.370 nan 0.000 0.464 317 S N -1.208 114.473 115.700 -0.032 0.000 2.383 317 S HA -0.088 4.383 4.470 0.002 0.000 0.229 317 S C 1.929 176.503 174.600 -0.044 0.000 1.030 317 S CA 1.622 59.806 58.200 -0.026 0.000 1.002 317 S CB -0.620 62.566 63.200 -0.023 0.000 0.829 317 S HN 0.393 nan 8.310 nan 0.000 0.467 318 G N -0.038 108.731 108.800 -0.052 0.000 3.189 318 G HA2 0.562 4.523 3.960 0.002 0.000 0.225 318 G HA3 0.562 4.523 3.960 0.002 0.000 0.225 318 G C 0.190 175.068 174.900 -0.037 0.000 1.159 318 G CA 0.260 45.335 45.100 -0.042 0.000 0.763 318 G HN 0.696 nan 8.290 nan 0.000 0.549 319 A N 0.839 123.624 122.820 -0.058 0.000 2.440 319 A HA 0.561 4.883 4.320 0.002 0.000 0.251 319 A C 0.705 178.224 177.584 -0.108 0.000 1.089 319 A CA -0.470 51.539 52.037 -0.047 0.000 0.779 319 A CB 0.389 19.372 19.000 -0.027 0.000 1.022 319 A HN 0.409 nan 8.150 nan 0.000 0.492 320 R N 2.406 122.879 120.500 -0.045 0.000 2.734 320 R HA 0.114 4.456 4.340 0.002 0.000 0.266 320 R C -1.675 174.537 176.300 -0.147 0.000 1.044 320 R CA -1.107 54.953 56.100 -0.067 0.000 1.128 320 R CB 0.052 30.377 30.300 0.042 0.000 1.010 320 R HN 0.478 nan 8.270 nan 0.000 0.461 321 P HA -0.175 nan 4.420 nan 0.000 0.219 321 P C 0.420 177.702 177.300 -0.030 0.000 1.146 321 P CA 1.240 64.217 63.100 -0.206 0.000 0.808 321 P CB 0.174 31.801 31.700 -0.122 0.000 0.779 322 D N -0.578 119.824 120.400 0.004 0.000 2.218 322 D HA -0.184 4.457 4.640 0.002 0.000 0.204 322 D C 1.918 178.255 176.300 0.061 0.000 0.976 322 D CA 0.872 54.895 54.000 0.038 0.000 0.853 322 D CB -0.264 40.560 40.800 0.040 0.000 0.939 322 D HN 0.186 nan 8.370 nan 0.000 0.481 323 E N -0.579 119.664 120.200 0.071 0.000 2.106 323 E HA -0.158 4.193 4.350 0.002 0.000 0.192 323 E C 1.934 178.692 176.600 0.263 0.000 0.984 323 E CA 0.817 57.306 56.400 0.149 0.000 0.806 323 E CB -0.088 29.702 29.700 0.150 0.000 0.750 323 E HN 0.318 nan 8.360 nan 0.000 0.458 324 A N 0.511 123.425 122.820 0.156 0.000 1.972 324 A HA -0.125 4.196 4.320 0.002 0.000 0.219 324 A C 2.335 180.030 177.584 0.184 0.000 1.169 324 A CA 1.184 53.317 52.037 0.160 0.000 0.635 324 A CB -0.479 18.561 19.000 0.068 0.000 0.810 324 A HN 0.209 nan 8.150 nan 0.000 0.446 325 V N 0.876 120.864 119.914 0.123 0.000 2.343 325 V HA -0.244 3.877 4.120 0.002 0.000 0.247 325 V C 2.989 179.128 176.094 0.075 0.000 1.051 325 V CA 2.311 64.660 62.300 0.082 0.000 1.036 325 V CB -0.938 30.915 31.823 0.050 0.000 0.654 325 V HN 0.831 nan 8.190 nan 0.000 0.451 326 S N -1.145 114.599 115.700 0.072 0.000 2.419 326 S HA -0.243 4.228 4.470 0.002 0.000 0.233 326 S C 1.582 176.121 174.600 -0.100 0.000 1.016 326 S CA 1.405 59.584 58.200 -0.036 0.000 0.974 326 S CB -0.700 62.444 63.200 -0.094 0.000 0.786 326 S HN 0.694 nan 8.310 nan 0.000 0.492 327 W N 1.646 122.934 121.300 -0.021 0.000 2.770 327 W HA 0.417 5.078 4.660 0.001 0.000 0.256 327 W C 1.821 178.318 176.519 -0.036 0.000 1.291 327 W CA 0.436 57.765 57.345 -0.026 0.000 1.396 327 W CB -0.458 28.983 29.460 -0.032 0.000 1.114 327 W HN 0.502 nan 8.180 nan 0.000 0.637 328 G N 0.377 109.272 108.800 0.158 0.000 2.149 328 G HA2 -0.328 3.634 3.960 0.002 0.000 0.235 328 G HA3 -0.328 3.634 3.960 0.002 0.000 0.235 328 G C 0.969 175.904 174.900 0.058 0.000 1.018 328 G CA 0.432 45.577 45.100 0.076 0.000 0.728 328 G HN 0.362 nan 8.290 nan 0.000 0.508 329 K N -0.850 119.595 120.400 0.075 0.000 2.356 329 K HA 0.406 4.727 4.320 0.002 0.000 0.195 329 K C 0.834 177.425 176.600 -0.015 0.000 1.037 329 K CA 0.505 56.790 56.287 -0.004 0.000 1.014 329 K CB 0.707 33.181 32.500 -0.043 0.000 0.815 329 K HN 0.496 nan 8.250 nan 0.000 0.507 330 I N 1.497 122.079 120.570 0.021 0.000 2.499 330 I HA 0.216 4.387 4.170 0.002 0.000 0.288 330 I C -0.416 175.704 176.117 0.004 0.000 1.048 330 I CA -0.987 60.323 61.300 0.017 0.000 1.062 330 I CB 2.087 40.124 38.000 0.062 0.000 1.238 330 I HN -0.076 nan 8.210 nan 0.000 0.426 331 R N 3.461 123.947 120.500 -0.024 0.000 2.585 331 R HA 0.044 4.385 4.340 0.002 0.000 0.275 331 R C 1.074 177.361 176.300 -0.021 0.000 1.018 331 R CA -0.142 55.939 56.100 -0.032 0.000 1.072 331 R CB 0.758 31.021 30.300 -0.060 0.000 0.953 331 R HN 0.495 nan 8.270 nan 0.000 0.419 332 V N 2.546 122.451 119.914 -0.015 0.000 2.568 332 V HA -0.234 3.887 4.120 0.002 0.000 0.253 332 V C 1.536 177.622 176.094 -0.013 0.000 1.072 332 V CA 2.344 64.639 62.300 -0.008 0.000 1.084 332 V CB -0.526 31.291 31.823 -0.010 0.000 0.676 332 V HN 0.879 nan 8.190 nan 0.000 0.469 333 D N -0.782 119.602 120.400 -0.027 0.000 2.342 333 D HA 0.205 4.847 4.640 0.002 0.000 0.221 333 D C 0.591 176.862 176.300 -0.048 0.000 1.101 333 D CA 0.403 54.384 54.000 -0.031 0.000 0.837 333 D CB 0.469 41.247 40.800 -0.036 0.000 0.938 333 D HN 0.407 nan 8.370 nan 0.000 0.508 334 A N 0.538 123.328 122.820 -0.050 0.000 2.271 334 A HA 0.401 4.722 4.320 0.002 0.000 0.288 334 A C 0.017 177.592 177.584 -0.016 0.000 1.094 334 A CA -0.591 51.404 52.037 -0.070 0.000 0.828 334 A CB 0.711 19.664 19.000 -0.079 0.000 1.091 334 A HN 0.136 nan 8.150 nan 0.000 0.493 335 Q N 1.449 121.250 119.800 0.002 0.000 2.721 335 Q HA 0.262 4.604 4.340 0.002 0.000 0.257 335 Q C -2.476 173.573 176.000 0.082 0.000 1.070 335 Q CA -1.794 54.036 55.803 0.044 0.000 0.910 335 Q CB 1.033 29.800 28.738 0.049 0.000 1.163 335 Q HN 0.567 nan 8.270 nan 0.000 0.501 336 P HA 0.103 nan 4.420 nan 0.000 0.272 336 P C -0.552 176.846 177.300 0.164 0.000 1.223 336 P CA -0.151 63.045 63.100 0.161 0.000 0.784 336 P CB 1.426 33.244 31.700 0.197 0.000 0.923 337 V N 2.723 122.761 119.914 0.207 0.000 2.588 337 V HA 0.424 4.545 4.120 0.002 0.000 0.304 337 V C 0.155 176.388 176.094 0.232 0.000 1.042 337 V CA -0.568 61.841 62.300 0.182 0.000 0.877 337 V CB 1.814 33.720 31.823 0.138 0.000 0.996 337 V HN 0.560 nan 8.190 nan 0.000 0.425 338 K N 3.541 124.039 120.400 0.162 0.000 2.376 338 K HA 0.738 5.059 4.320 0.002 0.000 0.257 338 K C -1.619 175.041 176.600 0.100 0.000 0.939 338 K CA -0.496 55.840 56.287 0.082 0.000 0.809 338 K CB 2.069 34.477 32.500 -0.152 0.000 1.121 338 K HN 0.488 nan 8.250 nan 0.000 0.425 339 V N 5.328 125.302 119.914 0.100 0.000 2.370 339 V HA 0.247 4.368 4.120 0.002 0.000 0.283 339 V C -0.984 175.174 176.094 0.106 0.000 1.023 339 V CA -0.745 61.663 62.300 0.180 0.000 0.857 339 V CB 0.633 32.586 31.823 0.217 0.000 0.985 339 V HN 0.636 nan 8.190 nan 0.000 0.443 340 Y N 4.000 124.360 120.300 0.100 0.000 2.556 340 Y HA 0.663 5.214 4.550 0.002 0.000 0.352 340 Y C 0.581 176.522 175.900 0.068 0.000 1.006 340 Y CA 0.067 58.214 58.100 0.078 0.000 1.277 340 Y CB 0.728 39.225 38.460 0.061 0.000 1.136 340 Y HN 0.828 nan 8.280 nan 0.000 0.523 341 A N 1.731 124.649 122.820 0.163 0.000 2.549 341 A HA 0.294 4.615 4.320 0.002 0.000 0.291 341 A C -1.637 176.003 177.584 0.094 0.000 1.034 341 A CA -1.074 51.034 52.037 0.117 0.000 0.655 341 A CB 0.691 19.749 19.000 0.097 0.000 1.299 341 A HN 0.385 nan 8.150 nan 0.000 0.427 342 D N 1.272 121.720 120.400 0.079 0.000 2.401 342 D HA 0.405 5.046 4.640 0.002 0.000 0.254 342 D C 1.352 177.703 176.300 0.086 0.000 1.192 342 D CA 0.752 54.799 54.000 0.079 0.000 0.885 342 D CB 1.538 42.384 40.800 0.075 0.000 1.147 342 D HN 0.755 nan 8.370 nan 0.000 0.478 343 A N 3.256 126.131 122.820 0.091 0.000 2.067 343 A HA -0.159 4.162 4.320 0.002 0.000 0.219 343 A C 2.141 179.806 177.584 0.134 0.000 1.158 343 A CA 1.610 53.719 52.037 0.120 0.000 0.661 343 A CB -0.458 18.583 19.000 0.068 0.000 0.801 343 A HN 0.651 nan 8.150 nan 0.000 0.452 344 S N -0.853 114.903 115.700 0.094 0.000 2.419 344 S HA -0.103 4.368 4.470 0.002 0.000 0.233 344 S C 1.651 176.297 174.600 0.076 0.000 1.016 344 S CA 1.465 59.715 58.200 0.083 0.000 0.974 344 S CB -0.281 62.958 63.200 0.065 0.000 0.786 344 S HN 0.287 nan 8.310 nan 0.000 0.492 345 L N 0.896 122.159 121.223 0.067 0.000 2.221 345 L HA 0.347 4.688 4.340 0.002 0.000 0.202 345 L C 2.487 179.366 176.870 0.014 0.000 1.074 345 L CA 0.970 55.828 54.840 0.029 0.000 0.795 345 L CB -0.615 41.452 42.059 0.013 0.000 0.960 345 L HN 0.230 nan 8.230 nan 0.000 0.458 346 V N -1.315 118.634 119.914 0.057 0.000 2.446 346 V HA -0.193 3.928 4.120 0.002 0.000 0.244 346 V C 2.250 178.479 176.094 0.226 0.000 1.039 346 V CA 1.182 63.531 62.300 0.082 0.000 1.045 346 V CB -0.633 31.276 31.823 0.144 0.000 0.681 346 V HN 0.307 nan 8.190 nan 0.000 0.459 347 F N 2.022 122.029 119.950 0.095 0.000 2.095 347 F HA -0.081 4.447 4.527 0.002 0.000 0.298 347 F C -0.154 175.707 175.800 0.101 0.000 1.104 347 F CA 1.779 59.846 58.000 0.111 0.000 1.232 347 F CB -1.582 37.459 39.000 0.068 0.000 0.987 347 F HN 0.251 nan 8.300 nan 0.000 0.475 348 P HA -0.156 nan 4.420 nan 0.000 0.217 348 P C 2.021 179.277 177.300 -0.074 0.000 1.150 348 P CA 1.618 64.661 63.100 -0.096 0.000 0.832 348 P CB -0.120 31.558 31.700 -0.036 0.000 0.787 349 L N -1.657 119.575 121.223 0.015 0.000 2.093 349 L HA -0.135 4.206 4.340 0.002 0.000 0.208 349 L C 2.348 179.380 176.870 0.271 0.000 1.085 349 L CA 0.886 55.790 54.840 0.105 0.000 0.755 349 L CB -1.016 41.040 42.059 -0.006 0.000 0.904 349 L HN 0.001 nan 8.230 nan 0.000 0.435 350 L N -0.493 120.903 121.223 0.288 0.000 2.056 350 L HA -0.129 4.212 4.340 0.002 0.000 0.207 350 L C 2.323 179.182 176.870 -0.019 0.000 1.078 350 L CA 1.579 56.514 54.840 0.159 0.000 0.749 350 L CB -0.299 41.844 42.059 0.140 0.000 0.901 350 L HN -0.091 nan 8.230 nan 0.000 0.433 351 V N 0.011 119.823 119.914 -0.170 0.000 2.358 351 V HA -0.232 3.889 4.120 0.002 0.000 0.246 351 V C 2.802 178.889 176.094 -0.011 0.000 1.047 351 V CA 1.441 63.681 62.300 -0.101 0.000 1.035 351 V CB -1.212 30.432 31.823 -0.298 0.000 0.658 351 V HN 0.600 nan 8.190 nan 0.000 0.452 352 A N -0.165 122.629 122.820 -0.043 0.000 1.908 352 A HA -0.207 4.115 4.320 0.002 0.000 0.218 352 A C 2.064 179.656 177.584 0.013 0.000 1.181 352 A CA 1.763 53.782 52.037 -0.029 0.000 0.627 352 A CB -0.336 18.645 19.000 -0.031 0.000 0.818 352 A HN 0.532 nan 8.150 nan 0.000 0.445 353 E N -0.675 119.549 120.200 0.041 0.000 2.478 353 E HA 0.000 4.351 4.350 0.002 0.000 0.194 353 E C 1.608 178.194 176.600 -0.024 0.000 1.045 353 E CA 1.206 57.621 56.400 0.026 0.000 0.868 353 E CB -0.096 29.641 29.700 0.062 0.000 0.885 353 E HN 0.870 nan 8.360 nan 0.000 0.505 354 T N -2.756 111.782 114.554 -0.027 0.000 3.257 354 T HA 0.100 4.451 4.350 0.002 0.000 0.176 354 T C 1.693 176.371 174.700 -0.038 0.000 0.892 354 T CA -0.256 61.779 62.100 -0.109 0.000 1.147 354 T CB -0.821 67.902 68.868 -0.241 0.000 1.840 354 T HN -0.098 nan 8.240 nan 0.000 0.375 355 F N 2.695 122.680 119.950 0.059 0.000 2.091 355 F HA 0.121 4.649 4.527 0.002 0.000 0.299 355 F C 3.114 179.003 175.800 0.149 0.000 1.103 355 F CA 1.476 59.555 58.000 0.132 0.000 1.228 355 F CB -0.880 38.151 39.000 0.050 0.000 0.984 355 F HN 0.446 nan 8.300 nan 0.000 0.477 356 A N -0.817 122.183 122.820 0.299 0.000 2.070 356 A HA -0.157 4.164 4.320 0.002 0.000 0.220 356 A C 2.026 179.676 177.584 0.110 0.000 1.159 356 A CA 1.141 53.285 52.037 0.178 0.000 0.656 356 A CB -0.444 18.557 19.000 0.002 0.000 0.800 356 A HN 0.342 nan 8.150 nan 0.000 0.453 357 Q N -0.431 119.422 119.800 0.089 0.000 2.432 357 Q HA 0.035 4.376 4.340 0.002 0.000 0.205 357 Q C 0.394 176.427 176.000 0.054 0.000 0.945 357 Q CA 0.676 56.505 55.803 0.044 0.000 0.924 357 Q CB 0.186 28.930 28.738 0.011 0.000 1.016 357 Q HN 0.519 nan 8.270 nan 0.000 0.503 358 K N -0.197 120.277 120.400 0.122 0.000 2.537 358 K HA 0.173 4.495 4.320 0.002 0.000 0.206 358 K C 1.211 177.954 176.600 0.237 0.000 1.041 358 K CA -0.273 56.083 56.287 0.116 0.000 1.090 358 K CB 0.396 32.935 32.500 0.065 0.000 0.833 358 K HN 0.050 nan 8.250 nan 0.000 0.493 359 M N 2.940 122.663 119.600 0.205 0.000 2.082 359 M HA -0.213 4.268 4.480 0.002 0.000 0.258 359 M C 1.378 177.759 176.300 0.136 0.000 1.069 359 M CA 2.087 57.486 55.300 0.166 0.000 1.102 359 M CB -0.272 32.360 32.600 0.053 0.000 1.336 359 M HN 0.208 nan 8.290 nan 0.000 0.404 360 D N -0.197 120.251 120.400 0.079 0.000 2.123 360 D HA -0.173 4.469 4.640 0.002 0.000 0.196 360 D C 1.836 178.176 176.300 0.066 0.000 0.992 360 D CA 1.756 55.791 54.000 0.058 0.000 0.833 360 D CB -0.941 39.870 40.800 0.017 0.000 0.954 360 D HN 0.512 nan 8.370 nan 0.000 0.455 361 A N 0.194 123.020 122.820 0.011 0.000 1.930 361 A HA -0.056 4.265 4.320 0.002 0.000 0.217 361 A C 2.089 179.633 177.584 -0.068 0.000 1.175 361 A CA 0.845 52.840 52.037 -0.069 0.000 0.627 361 A CB -0.972 17.904 19.000 -0.207 0.000 0.815 361 A HN 0.151 nan 8.150 nan 0.000 0.443 362 F N -0.519 119.458 119.950 0.046 0.000 2.146 362 F HA -0.087 4.442 4.527 0.002 0.000 0.298 362 F C 2.552 178.378 175.800 0.042 0.000 1.096 362 F CA 1.632 59.656 58.000 0.041 0.000 1.275 362 F CB -0.435 38.577 39.000 0.020 0.000 1.008 362 F HN 0.095 nan 8.300 nan 0.000 0.480 363 M N -1.256 118.474 119.600 0.216 0.000 2.159 363 M HA -0.248 4.233 4.480 0.002 0.000 0.263 363 M C 2.249 178.618 176.300 0.115 0.000 1.063 363 M CA 1.723 57.107 55.300 0.140 0.000 1.110 363 M CB -0.685 31.979 32.600 0.106 0.000 1.374 363 M HN 0.159 nan 8.290 nan 0.000 0.411 364 H N 0.443 119.531 119.070 0.030 0.000 2.352 364 H HA -0.167 4.390 4.556 0.002 0.000 0.299 364 H C 1.741 177.074 175.328 0.008 0.000 1.097 364 H CA 1.896 57.949 56.048 0.007 0.000 1.311 364 H CB 0.117 29.868 29.762 -0.019 0.000 1.377 364 H HN 0.189 nan 8.280 nan 0.000 0.504 365 E N 0.275 120.485 120.200 0.017 0.000 2.268 365 E HA -0.067 4.284 4.350 0.002 0.000 0.195 365 E C 1.287 177.874 176.600 -0.022 0.000 0.995 365 E CA 0.928 57.313 56.400 -0.024 0.000 0.836 365 E CB 0.076 29.792 29.700 0.027 0.000 0.763 365 E HN 0.509 nan 8.360 nan 0.000 0.491 366 K N 0.023 120.430 120.400 0.011 0.000 2.387 366 K HA 0.164 4.485 4.320 0.002 0.000 0.198 366 K C 0.049 176.641 176.600 -0.014 0.000 1.022 366 K CA -0.057 56.242 56.287 0.019 0.000 1.128 366 K CB 0.327 32.862 32.500 0.060 0.000 0.853 366 K HN -0.034 nan 8.250 nan 0.000 0.523 367 N N 1.603 120.259 118.700 -0.074 0.000 2.776 367 N HA -0.177 4.564 4.740 0.002 0.000 0.249 367 N C -0.552 174.942 175.510 -0.026 0.000 1.111 367 N CA 0.801 53.800 53.050 -0.084 0.000 0.711 367 N CB -0.757 37.697 38.487 -0.055 0.000 1.065 367 N HN 0.436 nan 8.380 nan 0.000 0.556 368 E N -0.436 119.767 120.200 0.005 0.000 2.498 368 E HA 0.196 4.547 4.350 0.002 0.000 0.203 368 E C -0.326 176.309 176.600 0.058 0.000 1.013 368 E CA -0.125 56.297 56.400 0.036 0.000 0.927 368 E CB 0.712 30.443 29.700 0.052 0.000 1.012 368 E HN 0.264 nan 8.360 nan 0.000 0.482 369 D N 0.000 120.449 120.400 0.082 0.000 6.856 369 D HA 0.000 4.641 4.640 0.002 0.000 0.175 369 D CA 0.000 54.091 54.000 0.152 0.000 0.868 369 D CB 0.000 40.890 40.800 0.150 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683