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 3hzn_1_F DATA FIRST_RESID -1 DATA SEQUENCE NAXDIVSVAL QRYSTKAFDP SKKLTAEEAD KIKTLLQYSP SSTNSQPWHF DATA SEQUENCE IVASTEEGKA RVAKSAAGNY TFNERKXLDA SHVVVFCAKT AXDDAWLERV DATA SEQUENCE VDQEDADGRF ATPEAKAAND KGRRFFADXH RVSLKDDHQW XAKQVYLNVG DATA SEQUENCE NFLLGVAAXG LDAVPIEGFD AEVLDAEFGL KEKGYTSLVV VPVGHHSVED DATA SEQUENCE FNAGLPKSRL PLETTLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 -1 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 -1 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 I N 1.308 121.873 120.570 -0.008 0.000 2.584 3 I HA -0.004 4.166 4.170 0.000 0.000 0.255 3 I C 1.787 177.900 176.117 -0.006 0.000 1.145 3 I CA 0.955 62.249 61.300 -0.009 0.000 1.462 3 I CB 0.333 38.328 38.000 -0.009 0.000 1.102 3 I HN 0.257 nan 8.210 nan 0.000 0.433 4 V N -0.229 119.683 119.914 -0.003 0.000 2.407 4 V HA -0.278 3.842 4.120 0.000 0.000 0.248 4 V C 2.626 178.719 176.094 -0.002 0.000 1.055 4 V CA 2.062 64.361 62.300 -0.001 0.000 1.049 4 V CB -0.862 30.961 31.823 -0.000 0.000 0.662 4 V HN 0.427 nan 8.190 nan 0.000 0.455 5 S N -0.372 115.325 115.700 -0.003 0.000 2.370 5 S HA -0.183 4.287 4.470 0.000 0.000 0.226 5 S C 1.979 176.579 174.600 -0.001 0.000 1.033 5 S CA 1.633 59.831 58.200 -0.004 0.000 1.011 5 S CB -0.186 63.011 63.200 -0.005 0.000 0.852 5 S HN 0.403 nan 8.310 nan 0.000 0.457 6 V N 1.702 121.614 119.914 -0.003 0.000 2.295 6 V HA -0.187 3.933 4.120 0.000 0.000 0.246 6 V C 2.607 178.701 176.094 0.001 0.000 1.049 6 V CA 1.699 63.998 62.300 -0.003 0.000 1.024 6 V CB -1.203 30.612 31.823 -0.014 0.000 0.648 6 V HN 0.546 nan 8.190 nan 0.000 0.447 7 A N -0.381 122.439 122.820 -0.001 0.000 1.940 7 A HA -0.151 4.170 4.320 0.000 0.000 0.219 7 A C 2.147 179.737 177.584 0.010 0.000 1.176 7 A CA 1.743 53.782 52.037 0.004 0.000 0.631 7 A CB -0.502 18.500 19.000 0.003 0.000 0.814 7 A HN 0.530 nan 8.150 nan 0.000 0.446 8 L N -1.424 119.803 121.223 0.007 0.000 2.492 8 L HA -0.029 4.311 4.340 0.000 0.000 0.223 8 L C 2.486 179.360 176.870 0.006 0.000 1.132 8 L CA 0.560 55.403 54.840 0.005 0.000 0.850 8 L CB -0.170 41.887 42.059 -0.002 0.000 0.966 8 L HN 0.497 nan 8.230 nan 0.000 0.454 9 Q N 0.084 119.893 119.800 0.015 0.000 2.396 9 Q HA 0.047 4.387 4.340 0.000 0.000 0.220 9 Q C 0.580 176.625 176.000 0.075 0.000 0.900 9 Q CA -0.181 55.636 55.803 0.023 0.000 0.925 9 Q CB 0.619 29.369 28.738 0.020 0.000 1.065 9 Q HN 0.480 nan 8.270 nan 0.000 0.535 10 R N 0.276 120.820 120.500 0.074 0.000 2.734 10 R HA 0.162 4.502 4.340 0.000 0.000 0.266 10 R C -0.514 175.889 176.300 0.170 0.000 1.044 10 R CA 0.034 56.195 56.100 0.101 0.000 1.128 10 R CB 0.136 30.450 30.300 0.022 0.000 1.010 10 R HN -0.010 nan 8.270 nan 0.000 0.461 11 Y N -2.446 117.822 120.300 -0.053 0.000 2.689 11 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 11 Y C -1.564 174.306 175.900 -0.050 0.000 1.208 11 Y CA -1.352 56.712 58.100 -0.060 0.000 1.055 11 Y CB 1.151 39.553 38.460 -0.096 0.000 1.304 11 Y HN 0.582 nan 8.280 nan 0.000 0.455 12 S N 2.012 117.577 115.700 -0.224 0.000 2.411 12 S HA 0.211 4.681 4.470 0.000 0.000 0.304 12 S C -0.459 173.853 174.600 -0.479 0.000 1.098 12 S CA -0.530 57.499 58.200 -0.284 0.000 1.068 12 S CB 0.002 63.170 63.200 -0.053 0.000 1.032 12 S HN 0.621 nan 8.310 nan 0.000 0.511 13 T N 4.636 118.701 114.554 -0.815 0.000 2.905 13 T HA 0.009 4.359 4.350 0.000 0.000 0.299 13 T C 1.211 175.740 174.700 -0.285 0.000 1.024 13 T CA 0.032 61.690 62.100 -0.738 0.000 1.151 13 T CB 0.303 68.605 68.868 -0.944 0.000 0.987 13 T HN 0.406 nan 8.240 nan 0.000 0.535 14 K N 0.920 121.262 120.400 -0.096 0.000 2.348 14 K HA 0.399 4.720 4.320 0.000 0.000 0.194 14 K C 0.539 177.152 176.600 0.020 0.000 1.052 14 K CA 0.160 56.458 56.287 0.018 0.000 1.004 14 K CB 0.781 33.335 32.500 0.090 0.000 0.873 14 K HN 0.655 nan 8.250 nan 0.000 0.523 15 A N 0.908 123.688 122.820 -0.066 0.000 2.459 15 A HA 0.668 4.989 4.320 0.000 0.000 0.296 15 A C -1.366 176.166 177.584 -0.086 0.000 1.039 15 A CA -0.671 51.377 52.037 0.017 0.000 0.698 15 A CB 0.694 19.748 19.000 0.090 0.000 1.261 15 A HN 0.015 nan 8.150 nan 0.000 0.405 16 F N 1.046 121.068 119.950 0.121 0.000 2.432 16 F HA 0.415 4.942 4.527 0.001 0.000 0.329 16 F C 0.588 176.448 175.800 0.100 0.000 1.076 16 F CA -0.145 57.925 58.000 0.116 0.000 1.018 16 F CB 1.465 40.513 39.000 0.081 0.000 1.201 16 F HN 0.581 nan 8.300 nan 0.000 0.489 17 D N 3.949 124.525 120.400 0.293 0.000 2.316 17 D HA 0.165 4.806 4.640 0.000 0.000 0.245 17 D C -1.777 174.626 176.300 0.170 0.000 1.171 17 D CA -2.147 51.960 54.000 0.179 0.000 0.856 17 D CB 1.488 42.360 40.800 0.120 0.000 1.090 17 D HN 0.150 nan 8.370 nan 0.000 0.476 18 P HA -0.051 nan 4.420 nan 0.000 0.237 18 P C 0.850 178.192 177.300 0.071 0.000 1.178 18 P CA 0.411 63.568 63.100 0.095 0.000 0.766 18 P CB 0.166 31.912 31.700 0.075 0.000 0.876 19 S N -1.894 113.847 115.700 0.069 0.000 2.556 19 S HA 0.149 4.619 4.470 0.000 0.000 0.216 19 S C 0.758 175.392 174.600 0.057 0.000 0.970 19 S CA -0.246 57.984 58.200 0.050 0.000 0.912 19 S CB -0.370 62.851 63.200 0.035 0.000 0.790 19 S HN 0.026 nan 8.310 nan 0.000 0.504 20 K N 1.852 122.306 120.400 0.089 0.000 2.213 20 K HA 0.456 4.777 4.320 0.000 0.000 0.270 20 K C -0.702 175.992 176.600 0.157 0.000 1.002 20 K CA -0.605 55.752 56.287 0.117 0.000 0.868 20 K CB 1.022 33.608 32.500 0.144 0.000 1.093 20 K HN 0.059 nan 8.250 nan 0.000 0.454 21 K N 2.361 122.844 120.400 0.138 0.000 2.267 21 K HA 0.383 4.703 4.320 0.000 0.000 0.246 21 K C -0.317 176.365 176.600 0.138 0.000 0.954 21 K CA -1.220 55.152 56.287 0.142 0.000 0.824 21 K CB 1.471 34.038 32.500 0.111 0.000 1.167 21 K HN 0.258 nan 8.250 nan 0.000 0.431 22 L N 1.724 123.006 121.223 0.098 0.000 2.453 22 L HA 0.059 4.399 4.340 0.000 0.000 0.272 22 L C 1.160 178.035 176.870 0.009 0.000 1.182 22 L CA 0.524 55.347 54.840 -0.030 0.000 0.858 22 L CB 0.136 41.995 42.059 -0.334 0.000 1.120 22 L HN 0.773 nan 8.230 nan 0.000 0.474 23 T N 0.068 114.621 114.554 -0.003 0.000 2.802 23 T HA 0.281 4.631 4.350 0.000 0.000 0.305 23 T C 1.336 176.024 174.700 -0.020 0.000 1.053 23 T CA -0.183 61.917 62.100 -0.000 0.000 1.058 23 T CB 0.694 69.559 68.868 -0.005 0.000 0.988 23 T HN 0.657 nan 8.240 nan 0.000 0.539 24 A N 0.193 123.011 122.820 -0.003 0.000 1.978 24 A HA -0.093 4.227 4.320 0.000 0.000 0.220 24 A C 2.339 179.906 177.584 -0.028 0.000 1.170 24 A CA 1.729 53.763 52.037 -0.004 0.000 0.636 24 A CB -0.960 18.043 19.000 0.005 0.000 0.810 24 A HN 1.004 nan 8.150 nan 0.000 0.448 25 E N -0.385 119.795 120.200 -0.033 0.000 2.072 25 E HA -0.174 4.176 4.350 0.000 0.000 0.190 25 E C 1.924 178.485 176.600 -0.066 0.000 0.982 25 E CA 1.080 57.454 56.400 -0.042 0.000 0.803 25 E CB -0.079 29.600 29.700 -0.035 0.000 0.755 25 E HN 0.759 nan 8.360 nan 0.000 0.453 26 E N 0.110 120.262 120.200 -0.079 0.000 2.085 26 E HA -0.192 4.159 4.350 0.000 0.000 0.194 26 E C 1.920 178.420 176.600 -0.167 0.000 0.994 26 E CA 1.020 57.348 56.400 -0.119 0.000 0.801 26 E CB -0.075 29.552 29.700 -0.122 0.000 0.743 26 E HN 0.243 nan 8.360 nan 0.000 0.453 27 A N 1.254 123.964 122.820 -0.182 0.000 1.968 27 A HA -0.185 4.136 4.320 0.000 0.000 0.217 27 A C 1.672 179.194 177.584 -0.102 0.000 1.169 27 A CA 1.384 53.294 52.037 -0.211 0.000 0.638 27 A CB -0.166 18.748 19.000 -0.144 0.000 0.812 27 A HN 0.089 nan 8.150 nan 0.000 0.446 28 D N -0.068 120.290 120.400 -0.070 0.000 2.117 28 D HA -0.099 4.542 4.640 0.000 0.000 0.198 28 D C 1.908 178.172 176.300 -0.060 0.000 0.982 28 D CA 1.176 55.146 54.000 -0.050 0.000 0.828 28 D CB -0.194 40.583 40.800 -0.037 0.000 0.967 28 D HN 0.448 nan 8.370 nan 0.000 0.464 29 K N 0.489 120.843 120.400 -0.077 0.000 2.057 29 K HA -0.111 4.209 4.320 0.000 0.000 0.207 29 K C 2.365 178.917 176.600 -0.080 0.000 1.049 29 K CA 1.035 57.273 56.287 -0.082 0.000 0.931 29 K CB -0.236 32.206 32.500 -0.097 0.000 0.714 29 K HN 0.307 nan 8.250 nan 0.000 0.440 30 I N -0.960 119.556 120.570 -0.090 0.000 2.493 30 I HA -0.214 3.956 4.170 0.000 0.000 0.254 30 I C 1.624 177.742 176.117 0.002 0.000 1.160 30 I CA 1.291 62.575 61.300 -0.028 0.000 1.445 30 I CB -0.198 37.798 38.000 -0.007 0.000 1.086 30 I HN -0.034 nan 8.210 nan 0.000 0.433 31 K N 1.261 121.618 120.400 -0.071 0.000 2.057 31 K HA -0.077 4.243 4.320 0.000 0.000 0.206 31 K C 2.119 178.657 176.600 -0.104 0.000 1.050 31 K CA 2.007 58.214 56.287 -0.134 0.000 0.935 31 K CB -0.610 31.831 32.500 -0.098 0.000 0.715 31 K HN 0.385 nan 8.250 nan 0.000 0.439 32 T N 2.658 117.196 114.554 -0.027 0.000 2.720 32 T HA -0.132 4.219 4.350 0.000 0.000 0.268 32 T C 1.977 176.722 174.700 0.076 0.000 1.037 32 T CA 1.075 63.211 62.100 0.060 0.000 1.144 32 T CB -0.263 68.605 68.868 0.000 0.000 0.864 32 T HN 0.117 nan 8.240 nan 0.000 0.444 33 L N 0.309 121.538 121.223 0.009 0.000 2.012 33 L HA -0.116 4.224 4.340 0.000 0.000 0.210 33 L C 2.546 179.400 176.870 -0.027 0.000 1.073 33 L CA 1.348 56.209 54.840 0.035 0.000 0.748 33 L CB -0.642 41.446 42.059 0.048 0.000 0.891 33 L HN 0.283 nan 8.230 nan 0.000 0.431 34 L N -0.744 120.343 121.223 -0.227 0.000 2.012 34 L HA -0.291 4.049 4.340 0.000 0.000 0.210 34 L C 2.698 179.188 176.870 -0.634 0.000 1.073 34 L CA 1.567 55.935 54.840 -0.785 0.000 0.748 34 L CB -0.573 40.585 42.059 -1.502 0.000 0.891 34 L HN 0.389 nan 8.230 nan 0.000 0.431 35 Q N -0.568 119.055 119.800 -0.295 0.000 2.079 35 Q HA -0.206 4.135 4.340 0.000 0.000 0.200 35 Q C 1.653 177.613 176.000 -0.067 0.000 0.974 35 Q CA 1.641 57.391 55.803 -0.088 0.000 0.840 35 Q CB -0.019 28.709 28.738 -0.017 0.000 0.898 35 Q HN 0.494 nan 8.270 nan 0.000 0.430 36 Y N 0.340 120.648 120.300 0.014 0.000 2.470 36 Y HA 0.210 4.760 4.550 0.000 0.000 0.284 36 Y C 0.602 176.561 175.900 0.098 0.000 1.188 36 Y CA -0.132 58.008 58.100 0.067 0.000 1.269 36 Y CB 0.555 39.030 38.460 0.025 0.000 1.094 36 Y HN -0.014 nan 8.280 nan 0.000 0.518 37 S N 2.555 118.352 115.700 0.162 0.000 2.558 37 S HA 0.085 4.556 4.470 0.000 0.000 0.288 37 S C -2.113 172.682 174.600 0.324 0.000 1.318 37 S CA -1.356 56.954 58.200 0.182 0.000 1.056 37 S CB 0.318 63.531 63.200 0.021 0.000 0.853 37 S HN 0.093 nan 8.310 nan 0.000 0.505 38 P HA 0.318 nan 4.420 nan 0.000 0.274 38 P C -1.098 176.378 177.300 0.293 0.000 1.256 38 P CA -0.432 62.804 63.100 0.228 0.000 0.795 38 P CB 0.820 32.610 31.700 0.150 0.000 1.038 39 S N -1.725 114.064 115.700 0.149 0.000 2.547 39 S HA 0.314 4.784 4.470 0.000 0.000 0.270 39 S C -0.531 174.049 174.600 -0.034 0.000 1.150 39 S CA -0.865 57.358 58.200 0.039 0.000 0.850 39 S CB 0.781 63.863 63.200 -0.197 0.000 1.118 39 S HN 0.430 nan 8.310 nan 0.000 0.461 40 S N 2.164 117.828 115.700 -0.059 0.000 2.596 40 S HA 0.300 4.770 4.470 0.000 0.000 0.298 40 S C 1.337 175.927 174.600 -0.016 0.000 1.255 40 S CA 1.217 59.420 58.200 0.006 0.000 1.083 40 S CB -1.226 62.084 63.200 0.184 0.000 0.837 40 S HN 2.493 nan 8.310 nan 0.000 0.499 41 T N 2.041 116.566 114.554 -0.049 0.000 4.242 41 T HA -0.327 4.023 4.350 0.000 0.000 0.327 41 T C 0.395 175.086 174.700 -0.015 0.000 0.837 41 T CA 1.627 63.706 62.100 -0.035 0.000 1.949 41 T CB -2.749 66.127 68.868 0.012 0.000 1.943 41 T HN 1.373 nan 8.240 nan 0.000 0.863 42 N N -0.300 118.375 118.700 -0.041 0.000 2.714 42 N HA -0.245 4.495 4.740 0.000 0.000 0.250 42 N C 1.051 176.490 175.510 -0.118 0.000 1.117 42 N CA 2.024 55.036 53.050 -0.062 0.000 0.719 42 N CB -1.511 36.959 38.487 -0.028 0.000 1.081 42 N HN 1.273 nan 8.380 nan 0.000 0.557 43 S N -0.922 114.692 115.700 -0.143 0.000 2.474 43 S HA -0.121 4.349 4.470 0.000 0.000 0.235 43 S C 0.660 175.148 174.600 -0.185 0.000 0.997 43 S CA 1.011 59.143 58.200 -0.114 0.000 0.949 43 S CB -0.202 62.934 63.200 -0.106 0.000 0.766 43 S HN 0.498 nan 8.310 nan 0.000 0.517 44 Q N 1.411 120.876 119.800 -0.559 0.000 2.431 44 Q HA -0.107 4.233 4.340 0.000 0.000 0.344 44 Q C -2.306 173.083 176.000 -1.018 0.000 1.384 44 Q CA 0.463 55.535 55.803 -1.218 0.000 0.984 44 Q CB -1.410 26.985 28.738 -0.572 0.000 1.204 44 Q HN 0.574 nan 8.270 nan 0.000 0.392 45 P HA 0.035 nan 4.420 nan 0.000 0.225 45 P C -0.994 176.120 177.300 -0.310 0.000 1.768 45 P CA 0.368 63.150 63.100 -0.532 0.000 0.943 45 P CB -0.735 30.672 31.700 -0.487 0.000 1.936 46 W N -0.473 120.755 121.300 -0.120 0.000 3.074 46 W HA 0.676 5.336 4.660 0.000 0.000 0.332 46 W C -1.760 174.466 176.519 -0.489 0.000 1.253 46 W CA -1.385 55.797 57.345 -0.272 0.000 1.180 46 W CB 0.201 29.441 29.460 -0.367 0.000 1.445 46 W HN -0.007 nan 8.180 nan 0.000 0.573 47 H N -0.142 118.561 119.070 -0.612 0.000 2.895 47 H HA 0.746 5.302 4.556 0.000 0.000 0.373 47 H C -1.793 172.833 175.328 -1.171 0.000 1.174 47 H CA -1.221 54.242 56.048 -0.976 0.000 1.144 47 H CB 1.734 30.719 29.762 -1.294 0.000 1.793 47 H HN 0.290 nan 8.280 nan 0.000 0.551 48 F N 3.053 122.547 119.950 -0.760 0.000 2.540 48 F HA 0.466 4.993 4.527 0.000 0.000 0.317 48 F C -0.621 174.845 175.800 -0.556 0.000 1.104 48 F CA -0.794 56.800 58.000 -0.676 0.000 0.913 48 F CB 1.313 39.852 39.000 -0.769 0.000 1.170 48 F HN 0.245 nan 8.300 nan 0.000 0.450 49 I N 3.407 123.790 120.570 -0.312 0.000 2.378 49 I HA 0.464 4.634 4.170 0.000 0.000 0.291 49 I C -0.927 175.004 176.117 -0.311 0.000 0.992 49 I CA -0.946 60.159 61.300 -0.326 0.000 1.154 49 I CB 1.745 39.421 38.000 -0.540 0.000 1.315 49 I HN 0.259 nan 8.210 nan 0.000 0.448 50 V N 6.173 125.950 119.914 -0.228 0.000 2.326 50 V HA 0.485 4.606 4.120 0.000 0.000 0.281 50 V C 0.389 176.398 176.094 -0.143 0.000 1.015 50 V CA -0.566 61.626 62.300 -0.180 0.000 0.823 50 V CB 1.294 33.043 31.823 -0.124 0.000 1.009 50 V HN 0.819 nan 8.190 nan 0.000 0.436 51 A N 3.721 126.447 122.820 -0.156 0.000 2.276 51 A HA 0.645 4.965 4.320 0.000 0.000 0.300 51 A C 0.876 178.327 177.584 -0.221 0.000 1.235 51 A CA 0.231 52.186 52.037 -0.137 0.000 0.867 51 A CB 0.706 19.647 19.000 -0.099 0.000 1.137 51 A HN 1.059 nan 8.150 nan 0.000 0.527 52 S N 0.677 116.212 115.700 -0.275 0.000 2.728 52 S HA 0.147 4.617 4.470 0.000 0.000 0.257 52 S C 0.681 175.116 174.600 -0.276 0.000 1.060 52 S CA 0.517 58.425 58.200 -0.487 0.000 1.126 52 S CB -0.486 62.245 63.200 -0.782 0.000 1.099 52 S HN 1.084 nan 8.310 nan 0.000 0.617 53 T N -0.405 114.055 114.554 -0.157 0.000 2.927 53 T HA 0.503 4.854 4.350 0.000 0.000 0.281 53 T C 0.837 175.495 174.700 -0.071 0.000 0.998 53 T CA -0.342 61.701 62.100 -0.094 0.000 1.019 53 T CB 1.808 70.641 68.868 -0.058 0.000 1.061 53 T HN 0.172 nan 8.240 nan 0.000 0.518 54 E N 0.523 120.694 120.200 -0.049 0.000 2.058 54 E HA -0.249 4.102 4.350 0.000 0.000 0.194 54 E C 1.613 178.198 176.600 -0.026 0.000 0.997 54 E CA 1.798 58.178 56.400 -0.034 0.000 0.801 54 E CB -0.113 29.573 29.700 -0.022 0.000 0.746 54 E HN 0.806 nan 8.360 nan 0.000 0.450 55 E N -0.006 120.181 120.200 -0.023 0.000 2.072 55 E HA -0.075 4.275 4.350 0.000 0.000 0.191 55 E C 1.999 178.595 176.600 -0.007 0.000 0.985 55 E CA 1.138 57.528 56.400 -0.017 0.000 0.801 55 E CB -0.588 29.101 29.700 -0.018 0.000 0.750 55 E HN 0.432 nan 8.360 nan 0.000 0.452 56 G N 1.356 110.155 108.800 -0.001 0.000 2.421 56 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 56 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 56 G C 1.400 176.329 174.900 0.047 0.000 1.171 56 G CA 0.798 45.922 45.100 0.039 0.000 0.775 56 G HN 0.149 nan 8.290 nan 0.000 0.543 57 K N 0.597 120.990 120.400 -0.011 0.000 2.097 57 K HA 0.026 4.346 4.320 0.000 0.000 0.206 57 K C 2.906 179.506 176.600 0.001 0.000 1.049 57 K CA 0.936 57.208 56.287 -0.024 0.000 0.933 57 K CB -0.195 32.269 32.500 -0.061 0.000 0.717 57 K HN 0.279 nan 8.250 nan 0.000 0.442 58 A N 1.652 124.473 122.820 0.002 0.000 1.933 58 A HA -0.165 4.155 4.320 0.000 0.000 0.218 58 A C 2.038 179.631 177.584 0.015 0.000 1.175 58 A CA 1.191 53.230 52.037 0.004 0.000 0.628 58 A CB -0.337 18.660 19.000 -0.006 0.000 0.814 58 A HN 0.213 nan 8.150 nan 0.000 0.444 59 R N -0.675 119.839 120.500 0.023 0.000 2.081 59 R HA -0.088 4.253 4.340 0.000 0.000 0.235 59 R C 1.993 178.372 176.300 0.132 0.000 1.131 59 R CA 1.502 57.608 56.100 0.011 0.000 0.960 59 R CB -0.568 29.681 30.300 -0.084 0.000 0.856 59 R HN 0.394 nan 8.270 nan 0.000 0.436 60 V N 0.991 121.020 119.914 0.193 0.000 2.358 60 V HA -0.188 3.933 4.120 0.000 0.000 0.246 60 V C 2.375 178.506 176.094 0.062 0.000 1.047 60 V CA 1.839 64.232 62.300 0.155 0.000 1.035 60 V CB -0.637 31.195 31.823 0.014 0.000 0.658 60 V HN 0.397 nan 8.190 nan 0.000 0.452 61 A N -0.458 122.382 122.820 0.034 0.000 2.070 61 A HA -0.223 4.097 4.320 0.000 0.000 0.220 61 A C 2.213 179.822 177.584 0.042 0.000 1.159 61 A CA 1.598 53.648 52.037 0.022 0.000 0.656 61 A CB -0.482 18.524 19.000 0.011 0.000 0.800 61 A HN 0.550 nan 8.150 nan 0.000 0.453 62 K N 0.472 120.902 120.400 0.049 0.000 2.211 62 K HA -0.141 4.179 4.320 0.000 0.000 0.204 62 K C 2.079 178.731 176.600 0.086 0.000 1.047 62 K CA 1.519 57.837 56.287 0.052 0.000 0.935 62 K CB -0.170 32.351 32.500 0.035 0.000 0.728 62 K HN 0.699 nan 8.250 nan 0.000 0.452 63 S N -0.220 115.551 115.700 0.117 0.000 2.561 63 S HA 0.045 4.515 4.470 0.000 0.000 0.225 63 S C 1.755 176.481 174.600 0.210 0.000 0.977 63 S CA 0.563 58.876 58.200 0.188 0.000 0.926 63 S CB 0.293 63.647 63.200 0.256 0.000 0.769 63 S HN 0.252 nan 8.310 nan 0.000 0.533 64 A N 0.694 123.595 122.820 0.135 0.000 2.267 64 A HA 0.763 5.083 4.320 0.000 0.000 0.213 64 A C 1.174 178.808 177.584 0.082 0.000 1.192 64 A CA 0.189 52.297 52.037 0.118 0.000 0.851 64 A CB -0.548 18.473 19.000 0.036 0.000 0.881 64 A HN 0.728 nan 8.150 nan 0.000 0.494 65 A N -1.071 121.793 122.820 0.074 0.000 2.386 65 A HA 0.536 4.856 4.320 0.000 0.000 0.246 65 A C 1.462 179.062 177.584 0.027 0.000 1.089 65 A CA 0.635 52.694 52.037 0.038 0.000 0.790 65 A CB -0.540 18.480 19.000 0.034 0.000 1.042 65 A HN 2.080 nan 8.150 nan 0.000 0.497 66 G N 0.562 109.353 108.800 -0.015 0.000 2.596 66 G HA2 -0.303 3.658 3.960 0.000 0.000 0.258 66 G HA3 -0.303 3.658 3.960 0.000 0.000 0.258 66 G C 0.807 175.618 174.900 -0.147 0.000 1.207 66 G CA 0.723 45.788 45.100 -0.059 0.000 0.954 66 G HN 1.107 nan 8.290 nan 0.000 0.551 67 N N 0.355 118.857 118.700 -0.330 0.000 2.521 67 N HA 0.164 4.904 4.740 0.000 0.000 0.188 67 N C 0.981 176.120 175.510 -0.617 0.000 1.146 67 N CA 0.943 53.690 53.050 -0.506 0.000 0.893 67 N CB -0.127 37.938 38.487 -0.703 0.000 0.975 67 N HN 0.505 nan 8.380 nan 0.000 0.451 68 Y N -1.321 118.848 120.300 -0.218 0.000 2.696 68 Y HA 0.220 4.770 4.550 0.000 0.000 0.260 68 Y C 1.726 177.198 175.900 -0.713 0.000 1.165 68 Y CA -0.282 57.419 58.100 -0.664 0.000 1.189 68 Y CB -0.480 37.747 38.460 -0.388 0.000 1.180 68 Y HN 0.005 nan 8.280 nan 0.000 0.538 69 T N -2.454 111.940 114.554 -0.266 0.000 2.897 69 T HA -0.255 4.095 4.350 0.000 0.000 0.271 69 T C 1.611 176.278 174.700 -0.055 0.000 1.084 69 T CA 1.374 63.411 62.100 -0.105 0.000 1.123 69 T CB -0.976 67.890 68.868 -0.003 0.000 0.865 69 T HN 0.439 nan 8.240 nan 0.000 0.496 70 F N 1.675 121.694 119.950 0.116 0.000 2.494 70 F HA 0.243 4.770 4.527 0.001 0.000 0.298 70 F C 1.564 177.440 175.800 0.127 0.000 1.106 70 F CA 0.010 58.075 58.000 0.109 0.000 1.452 70 F CB -1.009 38.053 39.000 0.103 0.000 1.085 70 F HN 0.052 nan 8.300 nan 0.000 0.569 71 N N 0.485 119.117 118.700 -0.114 0.000 2.254 71 N HA -0.036 4.704 4.740 0.000 0.000 0.190 71 N C 1.650 177.186 175.510 0.043 0.000 1.107 71 N CA 0.390 53.464 53.050 0.040 0.000 0.869 71 N CB -0.134 38.330 38.487 -0.039 0.000 0.983 71 N HN 0.545 nan 8.380 nan 0.000 0.487 72 E N 1.207 121.419 120.200 0.019 0.000 2.085 72 E HA -0.109 4.241 4.350 0.000 0.000 0.194 72 E C 1.639 178.274 176.600 0.058 0.000 0.994 72 E CA 0.920 57.338 56.400 0.031 0.000 0.801 72 E CB 0.265 29.981 29.700 0.026 0.000 0.743 72 E HN 0.149 nan 8.360 nan 0.000 0.453 73 R N 0.999 121.553 120.500 0.090 0.000 2.081 73 R HA -0.047 4.293 4.340 0.000 0.000 0.235 73 R C 1.041 177.426 176.300 0.141 0.000 1.131 73 R CA 0.771 56.936 56.100 0.108 0.000 0.960 73 R CB -0.265 30.110 30.300 0.124 0.000 0.856 73 R HN 0.100 nan 8.270 nan 0.000 0.436 77 D N 1.693 122.104 120.400 0.018 0.000 2.305 77 D HA 0.198 4.838 4.640 0.000 0.000 0.206 77 D C 1.051 177.350 176.300 -0.002 0.000 0.974 77 D CA 0.792 54.827 54.000 0.058 0.000 0.871 77 D CB 0.276 41.173 40.800 0.163 0.000 0.947 77 D HN 0.304 nan 8.370 nan 0.000 0.516 78 A N 0.315 123.003 122.820 -0.220 0.000 2.386 78 A HA 0.250 4.570 4.320 0.000 0.000 0.246 78 A C 1.661 179.119 177.584 -0.209 0.000 1.089 78 A CA 0.230 51.971 52.037 -0.494 0.000 0.790 78 A CB 0.688 19.036 19.000 -1.087 0.000 1.042 78 A HN 0.064 nan 8.150 nan 0.000 0.497 79 S N -0.393 115.236 115.700 -0.118 0.000 2.335 79 S HA -0.024 4.446 4.470 0.000 0.000 0.217 79 S C 0.500 175.106 174.600 0.009 0.000 1.032 79 S CA 1.231 59.457 58.200 0.044 0.000 0.985 79 S CB -0.412 62.912 63.200 0.207 0.000 0.896 79 S HN 0.775 nan 8.310 nan 0.000 0.445 80 H N -0.532 118.451 119.070 -0.145 0.000 2.529 80 H HA 0.637 5.193 4.556 0.000 0.000 0.348 80 H C -1.186 174.047 175.328 -0.159 0.000 1.079 80 H CA -0.557 55.416 56.048 -0.125 0.000 1.198 80 H CB 1.778 31.487 29.762 -0.087 0.000 1.521 80 H HN 0.057 nan 8.280 nan 0.000 0.514 81 V N 4.134 123.997 119.914 -0.085 0.000 2.409 81 V HA 0.315 4.435 4.120 0.000 0.000 0.291 81 V C -0.430 175.572 176.094 -0.154 0.000 1.020 81 V CA -0.774 61.448 62.300 -0.130 0.000 0.848 81 V CB 1.710 33.438 31.823 -0.158 0.000 0.990 81 V HN 0.503 nan 8.190 nan 0.000 0.430 82 V N 5.763 125.579 119.914 -0.163 0.000 2.370 82 V HA 0.427 4.547 4.120 0.000 0.000 0.283 82 V C -0.075 175.846 176.094 -0.288 0.000 1.023 82 V CA -0.603 61.516 62.300 -0.301 0.000 0.857 82 V CB 1.896 33.429 31.823 -0.483 0.000 0.985 82 V HN 0.612 nan 8.190 nan 0.000 0.443 83 V N 5.739 125.439 119.914 -0.355 0.000 2.370 83 V HA 0.426 4.547 4.120 0.000 0.000 0.279 83 V C -0.322 175.596 176.094 -0.294 0.000 1.029 83 V CA -0.375 61.747 62.300 -0.296 0.000 0.870 83 V CB 0.978 32.582 31.823 -0.364 0.000 0.984 83 V HN 0.641 nan 8.190 nan 0.000 0.451 84 F N 3.544 123.365 119.950 -0.216 0.000 2.411 84 F HA 0.500 5.028 4.527 0.001 0.000 0.350 84 F C 0.534 176.265 175.800 -0.115 0.000 1.114 84 F CA -0.209 57.705 58.000 -0.143 0.000 1.135 84 F CB 0.961 39.857 39.000 -0.172 0.000 1.120 84 F HN 0.422 nan 8.300 nan 0.000 0.495 85 C N 2.571 121.855 119.300 -0.027 0.000 2.563 85 C HA 0.871 5.332 4.460 0.000 0.000 0.314 85 C C 0.195 175.240 174.990 0.091 0.000 1.199 85 C CA -1.103 57.934 59.018 0.031 0.000 1.564 85 C CB 0.762 28.485 27.740 -0.030 0.000 2.173 85 C HN 0.941 nan 8.230 nan 0.000 0.485 86 A N 2.140 125.047 122.820 0.145 0.000 2.295 86 A HA 0.662 4.983 4.320 0.000 0.000 0.318 86 A C -0.257 177.386 177.584 0.098 0.000 1.134 86 A CA -0.523 51.587 52.037 0.121 0.000 0.827 86 A CB 0.432 19.491 19.000 0.099 0.000 1.136 86 A HN 0.890 nan 8.150 nan 0.000 0.493 87 K N 0.463 120.818 120.400 -0.074 0.000 2.326 87 K HA 0.208 4.528 4.320 0.000 0.000 0.275 87 K C 1.112 177.567 176.600 -0.242 0.000 1.018 87 K CA 0.593 56.681 56.287 -0.332 0.000 0.962 87 K CB 0.574 32.714 32.500 -0.600 0.000 0.953 87 K HN 0.821 nan 8.250 nan 0.000 0.475 88 T N -1.161 113.240 114.554 -0.255 0.000 3.055 88 T HA 0.145 4.496 4.350 0.000 0.000 0.265 88 T C 0.635 175.166 174.700 -0.282 0.000 1.111 88 T CA 0.277 62.310 62.100 -0.111 0.000 1.118 88 T CB 0.140 68.986 68.868 -0.037 0.000 0.909 88 T HN 0.589 nan 8.240 nan 0.000 0.501 92 D N 0.673 121.123 120.400 0.084 0.000 2.158 92 D HA -0.122 4.518 4.640 0.000 0.000 0.197 92 D C 2.035 178.390 176.300 0.091 0.000 0.995 92 D CA 2.155 56.204 54.000 0.082 0.000 0.846 92 D CB -0.252 40.580 40.800 0.054 0.000 0.941 92 D HN 0.573 nan 8.370 nan 0.000 0.456 93 A N 0.685 123.564 122.820 0.098 0.000 1.908 93 A HA -0.204 4.116 4.320 0.000 0.000 0.218 93 A C 2.201 179.869 177.584 0.140 0.000 1.181 93 A CA 1.341 53.439 52.037 0.103 0.000 0.627 93 A CB -1.159 17.904 19.000 0.106 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.445 94 W N 0.374 121.664 121.300 -0.015 0.000 2.381 94 W HA -0.106 4.554 4.660 0.000 0.000 0.301 94 W C 1.781 178.293 176.519 -0.011 0.000 1.205 94 W CA 1.437 58.769 57.345 -0.022 0.000 1.285 94 W CB -0.290 29.142 29.460 -0.048 0.000 1.133 94 W HN 0.313 nan 8.180 nan 0.000 0.521 95 L N 0.439 121.762 121.223 0.167 0.000 2.081 95 L HA -0.270 4.070 4.340 0.000 0.000 0.212 95 L C 2.545 179.413 176.870 -0.003 0.000 1.080 95 L CA 1.925 56.814 54.840 0.082 0.000 0.754 95 L CB -0.835 41.295 42.059 0.119 0.000 0.893 95 L HN 0.055 nan 8.230 nan 0.000 0.433 96 E N 0.374 120.571 120.200 -0.005 0.000 2.046 96 E HA -0.253 4.098 4.350 0.000 0.000 0.190 96 E C 2.373 178.926 176.600 -0.079 0.000 0.982 96 E CA 0.774 57.159 56.400 -0.026 0.000 0.800 96 E CB 0.015 29.712 29.700 -0.005 0.000 0.756 96 E HN 0.301 nan 8.360 nan 0.000 0.449 97 R N 0.454 120.864 120.500 -0.151 0.000 2.105 97 R HA -0.136 4.204 4.340 0.000 0.000 0.239 97 R C 2.171 178.299 176.300 -0.287 0.000 1.135 97 R CA 1.451 57.406 56.100 -0.242 0.000 0.967 97 R CB -0.163 29.902 30.300 -0.392 0.000 0.861 97 R HN 0.124 nan 8.270 nan 0.000 0.442 98 V N 0.253 119.963 119.914 -0.340 0.000 2.244 98 V HA -0.209 3.912 4.120 0.000 0.000 0.244 98 V C 2.323 178.361 176.094 -0.093 0.000 1.042 98 V CA 1.744 63.882 62.300 -0.270 0.000 1.006 98 V CB -0.430 31.243 31.823 -0.250 0.000 0.641 98 V HN 0.305 nan 8.190 nan 0.000 0.446 99 V N 0.291 120.192 119.914 -0.022 0.000 2.343 99 V HA -0.267 3.853 4.120 0.000 0.000 0.247 99 V C 2.224 178.398 176.094 0.133 0.000 1.051 99 V CA 2.579 64.941 62.300 0.103 0.000 1.036 99 V CB -0.554 31.305 31.823 0.061 0.000 0.654 99 V HN 0.611 nan 8.190 nan 0.000 0.451 100 D N -0.653 119.767 120.400 0.034 0.000 2.149 100 D HA -0.200 4.440 4.640 0.000 0.000 0.198 100 D C 2.088 178.403 176.300 0.025 0.000 0.990 100 D CA 1.708 55.729 54.000 0.034 0.000 0.839 100 D CB -0.190 40.604 40.800 -0.011 0.000 0.948 100 D HN 0.594 nan 8.370 nan 0.000 0.460 101 Q N 0.922 120.706 119.800 -0.026 0.000 2.083 101 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 101 Q C 1.756 177.731 176.000 -0.042 0.000 0.969 101 Q CA 1.325 57.099 55.803 -0.049 0.000 0.838 101 Q CB -0.055 28.621 28.738 -0.102 0.000 0.900 101 Q HN 0.279 nan 8.270 nan 0.000 0.436 102 E N 0.023 120.205 120.200 -0.030 0.000 2.085 102 E HA -0.217 4.133 4.350 0.000 0.000 0.194 102 E C 1.509 177.996 176.600 -0.188 0.000 0.994 102 E CA 1.226 57.547 56.400 -0.133 0.000 0.801 102 E CB -0.130 29.488 29.700 -0.137 0.000 0.743 102 E HN 0.461 nan 8.360 nan 0.000 0.453 103 D N 0.332 120.790 120.400 0.096 0.000 2.117 103 D HA -0.111 4.530 4.640 0.000 0.000 0.197 103 D C 1.856 178.187 176.300 0.051 0.000 0.987 103 D CA 1.433 55.553 54.000 0.200 0.000 0.829 103 D CB -0.088 40.901 40.800 0.314 0.000 0.961 103 D HN 0.131 nan 8.370 nan 0.000 0.460 104 A N 0.100 122.934 122.820 0.023 0.000 2.019 104 A HA -0.128 4.192 4.320 0.000 0.000 0.219 104 A C 1.726 179.298 177.584 -0.020 0.000 1.164 104 A CA 1.528 53.567 52.037 0.003 0.000 0.644 104 A CB -0.295 18.703 19.000 -0.003 0.000 0.805 104 A HN 0.173 nan 8.150 nan 0.000 0.449 105 D N -1.094 119.276 120.400 -0.050 0.000 2.340 105 D HA 0.223 4.863 4.640 0.000 0.000 0.220 105 D C 1.158 177.409 176.300 -0.081 0.000 1.039 105 D CA 1.060 55.024 54.000 -0.059 0.000 0.866 105 D CB 0.052 40.810 40.800 -0.069 0.000 0.913 105 D HN 0.571 nan 8.370 nan 0.000 0.523 106 G N 1.773 110.515 108.800 -0.097 0.000 2.248 106 G HA2 -0.327 3.634 3.960 0.000 0.000 0.252 106 G HA3 -0.327 3.634 3.960 0.000 0.000 0.252 106 G C 0.890 175.696 174.900 -0.157 0.000 1.085 106 G CA -0.159 44.891 45.100 -0.084 0.000 0.845 106 G HN 0.307 nan 8.290 nan 0.000 0.494 107 R N -1.316 118.970 120.500 -0.357 0.000 2.300 107 R HA 0.267 4.607 4.340 0.000 0.000 0.199 107 R C -0.097 175.913 176.300 -0.483 0.000 0.920 107 R CA 0.385 56.192 56.100 -0.489 0.000 1.046 107 R CB 0.246 30.126 30.300 -0.700 0.000 0.984 107 R HN 0.331 nan 8.270 nan 0.000 0.493 108 F N -0.508 119.444 119.950 0.004 0.000 2.403 108 F HA 0.368 4.895 4.527 0.000 0.000 0.355 108 F C 0.938 176.741 175.800 0.004 0.000 1.119 108 F CA -1.389 56.614 58.000 0.004 0.000 1.007 108 F CB 1.412 40.413 39.000 0.001 0.000 1.194 108 F HN -0.135 nan 8.300 nan 0.000 0.443 109 A N 1.961 124.889 122.820 0.180 0.000 1.968 109 A HA 0.094 4.414 4.320 0.000 0.000 0.217 109 A C 1.027 178.665 177.584 0.089 0.000 1.169 109 A CA 1.655 53.753 52.037 0.101 0.000 0.638 109 A CB -0.482 18.561 19.000 0.071 0.000 0.812 109 A HN 0.671 nan 8.150 nan 0.000 0.446 110 T N -6.290 108.321 114.554 0.095 0.000 2.896 110 T HA 0.539 4.889 4.350 0.000 0.000 0.297 110 T C -2.624 172.088 174.700 0.021 0.000 1.108 110 T CA -1.513 60.616 62.100 0.049 0.000 1.004 110 T CB 1.724 70.609 68.868 0.028 0.000 1.159 110 T HN -0.136 nan 8.240 nan 0.000 0.499 111 P HA -0.040 nan 4.420 nan 0.000 0.219 111 P C 1.118 178.369 177.300 -0.082 0.000 1.146 111 P CA 0.967 64.038 63.100 -0.048 0.000 0.808 111 P CB 0.125 31.807 31.700 -0.031 0.000 0.779 112 E N -0.337 119.834 120.200 -0.049 0.000 2.051 112 E HA -0.155 4.196 4.350 0.000 0.000 0.192 112 E C 2.155 178.708 176.600 -0.078 0.000 0.991 112 E CA 1.613 57.982 56.400 -0.052 0.000 0.799 112 E CB -1.082 28.605 29.700 -0.022 0.000 0.748 112 E HN 0.135 nan 8.360 nan 0.000 0.449 113 A N 1.018 123.805 122.820 -0.056 0.000 1.877 113 A HA -0.267 4.054 4.320 0.000 0.000 0.216 113 A C 2.100 179.497 177.584 -0.311 0.000 1.186 113 A CA 1.980 53.992 52.037 -0.042 0.000 0.620 113 A CB -0.533 18.544 19.000 0.129 0.000 0.822 113 A HN 0.187 nan 8.150 nan 0.000 0.443 114 K N -0.237 119.797 120.400 -0.611 0.000 2.032 114 K HA -0.105 4.215 4.320 0.000 0.000 0.209 114 K C 2.082 178.305 176.600 -0.628 0.000 1.048 114 K CA 1.474 56.997 56.287 -1.273 0.000 0.927 114 K CB -0.382 31.606 32.500 -0.853 0.000 0.712 114 K HN 0.331 nan 8.250 nan 0.000 0.441 115 A N 0.794 123.418 122.820 -0.327 0.000 1.969 115 A HA -0.042 4.278 4.320 0.000 0.000 0.218 115 A C 2.294 179.796 177.584 -0.136 0.000 1.169 115 A CA 1.707 53.633 52.037 -0.186 0.000 0.635 115 A CB -0.705 18.224 19.000 -0.117 0.000 0.810 115 A HN 0.519 nan 8.150 nan 0.000 0.445 116 A N 0.416 123.159 122.820 -0.128 0.000 1.898 116 A HA -0.185 4.135 4.320 0.000 0.000 0.216 116 A C 2.095 179.657 177.584 -0.036 0.000 1.181 116 A CA 1.645 53.645 52.037 -0.062 0.000 0.620 116 A CB -0.661 18.317 19.000 -0.037 0.000 0.819 116 A HN 0.630 nan 8.150 nan 0.000 0.442 117 N N 0.344 119.001 118.700 -0.072 0.000 2.043 117 N HA -0.237 4.504 4.740 0.000 0.000 0.193 117 N C 1.472 176.994 175.510 0.019 0.000 1.037 117 N CA 2.090 55.148 53.050 0.014 0.000 0.851 117 N CB -0.413 38.126 38.487 0.086 0.000 1.027 117 N HN 0.393 nan 8.380 nan 0.000 0.422 118 D N 0.597 120.961 120.400 -0.059 0.000 2.182 118 D HA -0.143 4.497 4.640 0.000 0.000 0.201 118 D C 1.998 178.319 176.300 0.036 0.000 0.986 118 D CA 1.054 55.046 54.000 -0.012 0.000 0.847 118 D CB -0.104 40.658 40.800 -0.063 0.000 0.942 118 D HN 0.362 nan 8.370 nan 0.000 0.467 119 K N -0.520 119.894 120.400 0.024 0.000 2.007 119 K HA -0.042 4.278 4.320 0.000 0.000 0.206 119 K C 2.209 178.887 176.600 0.130 0.000 1.047 119 K CA 1.214 57.534 56.287 0.055 0.000 0.937 119 K CB -0.532 31.975 32.500 0.012 0.000 0.718 119 K HN 0.158 nan 8.250 nan 0.000 0.438 120 G N 1.466 110.344 108.800 0.130 0.000 2.513 120 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 120 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 120 G C 1.593 176.694 174.900 0.335 0.000 1.160 120 G CA 1.332 46.570 45.100 0.230 0.000 0.767 120 G HN 0.365 nan 8.290 nan 0.000 0.571 121 R N 0.170 120.806 120.500 0.227 0.000 2.073 121 R HA 0.019 4.359 4.340 0.000 0.000 0.234 121 R C 2.768 179.230 176.300 0.269 0.000 1.134 121 R CA 1.333 57.574 56.100 0.235 0.000 0.952 121 R CB -0.265 30.133 30.300 0.164 0.000 0.850 121 R HN 0.307 nan 8.270 nan 0.000 0.433 122 R N -0.619 120.007 120.500 0.210 0.000 2.096 122 R HA -0.146 4.194 4.340 0.000 0.000 0.235 122 R C 2.116 178.530 176.300 0.189 0.000 1.127 122 R CA 1.471 57.676 56.100 0.174 0.000 0.968 122 R CB -0.489 29.886 30.300 0.125 0.000 0.861 122 R HN 0.222 nan 8.270 nan 0.000 0.440 123 F N 0.989 120.986 119.950 0.078 0.000 2.025 123 F HA -0.265 4.262 4.527 0.000 0.000 0.297 123 F C 1.791 177.572 175.800 -0.032 0.000 1.132 123 F CA 1.432 59.440 58.000 0.014 0.000 1.191 123 F CB -0.811 38.206 39.000 0.030 0.000 0.963 123 F HN -0.144 nan 8.300 nan 0.000 0.481 124 F N 0.589 120.398 119.950 -0.235 0.000 2.065 124 F HA -0.229 4.298 4.527 0.000 0.000 0.298 124 F C 2.638 178.158 175.800 -0.466 0.000 1.112 124 F CA 2.102 59.840 58.000 -0.435 0.000 1.212 124 F CB -1.305 37.634 39.000 -0.102 0.000 0.975 124 F HN 0.137 nan 8.300 nan 0.000 0.476 125 A N -0.455 122.388 122.820 0.039 0.000 1.873 125 A HA -0.179 4.142 4.320 0.000 0.000 0.218 125 A C 1.201 178.721 177.584 -0.105 0.000 1.193 125 A CA 1.707 53.763 52.037 0.031 0.000 0.629 125 A CB -1.020 18.111 19.000 0.219 0.000 0.826 125 A HN 0.276 nan 8.150 nan 0.000 0.447 129 R N 1.334 121.835 120.500 0.002 0.000 2.189 129 R HA 0.121 4.461 4.340 0.000 0.000 0.218 129 R C 1.396 177.690 176.300 -0.010 0.000 1.074 129 R CA 1.702 57.813 56.100 0.018 0.000 0.991 129 R CB 0.127 30.443 30.300 0.025 0.000 0.883 129 R HN 0.029 nan 8.270 nan 0.000 0.457 130 V N -0.383 119.499 119.914 -0.053 0.000 2.950 130 V HA -0.035 4.085 4.120 0.000 0.000 0.231 130 V C 2.190 178.242 176.094 -0.071 0.000 1.205 130 V CA 1.149 63.418 62.300 -0.052 0.000 1.239 130 V CB 0.610 32.401 31.823 -0.054 0.000 1.050 130 V HN 0.342 nan 8.190 nan 0.000 0.498 131 S N 0.001 115.627 115.700 -0.123 0.000 2.345 131 S HA -0.052 4.418 4.470 0.000 0.000 0.220 131 S C 1.794 176.329 174.600 -0.108 0.000 1.031 131 S CA 1.798 59.920 58.200 -0.129 0.000 0.996 131 S CB -0.220 62.863 63.200 -0.194 0.000 0.882 131 S HN 0.428 nan 8.310 nan 0.000 0.445 132 L N 0.252 121.399 121.223 -0.126 0.000 2.416 132 L HA 0.270 4.611 4.340 0.000 0.000 0.216 132 L C 0.528 177.391 176.870 -0.012 0.000 1.098 132 L CA 0.078 54.875 54.840 -0.072 0.000 0.840 132 L CB -0.162 41.849 42.059 -0.081 0.000 0.981 132 L HN 0.144 nan 8.230 nan 0.000 0.462 133 K N 1.676 122.076 120.400 0.000 0.000 3.096 133 K HA -0.192 4.128 4.320 0.000 0.000 0.266 133 K C -0.108 176.544 176.600 0.087 0.000 1.043 133 K CA 1.072 57.384 56.287 0.043 0.000 0.758 133 K CB -1.610 30.909 32.500 0.030 0.000 1.260 133 K HN 0.648 nan 8.250 nan 0.000 0.481 134 D N -1.072 119.395 120.400 0.113 0.000 2.599 134 D HA -0.006 4.634 4.640 0.000 0.000 0.249 134 D C 0.788 177.200 176.300 0.186 0.000 1.313 134 D CA 0.042 54.130 54.000 0.148 0.000 0.815 134 D CB 0.142 41.021 40.800 0.133 0.000 1.077 134 D HN 0.189 nan 8.370 nan 0.000 0.492 135 D N 0.602 121.109 120.400 0.178 0.000 2.218 135 D HA -0.245 4.395 4.640 0.000 0.000 0.204 135 D C 1.193 177.562 176.300 0.115 0.000 0.976 135 D CA 1.078 55.202 54.000 0.206 0.000 0.853 135 D CB -0.507 40.391 40.800 0.164 0.000 0.939 135 D HN 0.326 nan 8.370 nan 0.000 0.481 136 H N 0.720 119.850 119.070 0.099 0.000 2.293 136 H HA -0.027 4.529 4.556 0.000 0.000 0.300 136 H C 2.340 177.703 175.328 0.058 0.000 1.082 136 H CA 2.055 58.135 56.048 0.053 0.000 1.308 136 H CB -0.125 29.656 29.762 0.032 0.000 1.375 136 H HN 0.236 nan 8.280 nan 0.000 0.495 137 Q N -0.655 119.269 119.800 0.207 0.000 2.084 137 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 137 Q C 0.737 176.816 176.000 0.131 0.000 0.978 137 Q CA 0.738 56.621 55.803 0.134 0.000 0.844 137 Q CB -0.125 28.679 28.738 0.110 0.000 0.898 137 Q HN 0.414 nan 8.270 nan 0.000 0.426 141 K N 0.547 120.987 120.400 0.068 0.000 2.103 141 K HA -0.150 4.170 4.320 0.000 0.000 0.207 141 K C 1.907 178.578 176.600 0.119 0.000 1.048 141 K CA 1.679 58.013 56.287 0.078 0.000 0.930 141 K CB -0.067 32.464 32.500 0.052 0.000 0.716 141 K HN 0.488 nan 8.250 nan 0.000 0.444 142 Q N 0.279 120.099 119.800 0.032 0.000 2.119 142 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 142 Q C 2.292 178.499 176.000 0.345 0.000 0.972 142 Q CA 1.017 56.886 55.803 0.110 0.000 0.847 142 Q CB -0.454 28.223 28.738 -0.103 0.000 0.903 142 Q HN 0.149 nan 8.270 nan 0.000 0.433 143 V N 0.428 120.544 119.914 0.337 0.000 2.343 143 V HA -0.265 3.855 4.120 0.000 0.000 0.247 143 V C 2.000 178.176 176.094 0.136 0.000 1.051 143 V CA 1.656 64.166 62.300 0.349 0.000 1.036 143 V CB -0.757 31.238 31.823 0.287 0.000 0.654 143 V HN 0.219 nan 8.190 nan 0.000 0.451 144 Y N -0.421 119.904 120.300 0.042 0.000 2.181 144 Y HA -0.211 4.340 4.550 0.000 0.000 0.288 144 Y C 2.313 178.201 175.900 -0.020 0.000 1.146 144 Y CA 1.750 59.830 58.100 -0.034 0.000 1.164 144 Y CB -0.365 38.090 38.460 -0.008 0.000 0.982 144 Y HN 0.127 nan 8.280 nan 0.000 0.515 145 L N 0.135 121.477 121.223 0.198 0.000 2.013 145 L HA -0.329 4.011 4.340 0.000 0.000 0.212 145 L C 2.433 179.361 176.870 0.096 0.000 1.073 145 L CA 1.913 56.842 54.840 0.148 0.000 0.753 145 L CB -0.464 41.700 42.059 0.175 0.000 0.890 145 L HN 0.281 nan 8.230 nan 0.000 0.432 146 N N -0.226 118.532 118.700 0.096 0.000 2.120 146 N HA -0.171 4.569 4.740 0.000 0.000 0.188 146 N C 1.744 177.209 175.510 -0.075 0.000 1.024 146 N CA 1.923 54.974 53.050 0.000 0.000 0.852 146 N CB -0.256 38.148 38.487 -0.138 0.000 1.003 146 N HN 0.263 nan 8.380 nan 0.000 0.424 147 V N 0.686 120.402 119.914 -0.330 0.000 2.332 147 V HA -0.188 3.932 4.120 0.000 0.000 0.248 147 V C 2.491 178.477 176.094 -0.180 0.000 1.055 147 V CA 2.057 63.998 62.300 -0.599 0.000 1.038 147 V CB -1.289 30.013 31.823 -0.868 0.000 0.651 147 V HN 0.468 nan 8.190 nan 0.000 0.450 148 G N -0.014 108.738 108.800 -0.080 0.000 2.408 148 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 148 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 148 G C 1.524 176.438 174.900 0.023 0.000 1.150 148 G CA 0.881 45.978 45.100 -0.005 0.000 0.776 148 G HN 0.535 nan 8.290 nan 0.000 0.542 149 N N 0.104 118.830 118.700 0.043 0.000 2.188 149 N HA -0.120 4.620 4.740 0.000 0.000 0.184 149 N C 1.983 177.536 175.510 0.071 0.000 1.018 149 N CA 0.907 53.990 53.050 0.055 0.000 0.858 149 N CB -0.303 38.225 38.487 0.070 0.000 0.989 149 N HN 0.260 nan 8.380 nan 0.000 0.426 150 F N 1.766 121.674 119.950 -0.071 0.000 2.134 150 F HA -0.005 4.523 4.527 0.000 0.000 0.299 150 F C 2.259 178.021 175.800 -0.062 0.000 1.097 150 F CA 0.994 58.958 58.000 -0.059 0.000 1.264 150 F CB -0.315 38.687 39.000 0.003 0.000 1.001 150 F HN -0.015 nan 8.300 nan 0.000 0.479 151 L N -0.693 120.549 121.223 0.032 0.000 2.083 151 L HA -0.198 4.142 4.340 0.000 0.000 0.209 151 L C 2.349 179.149 176.870 -0.117 0.000 1.083 151 L CA 0.840 55.644 54.840 -0.061 0.000 0.752 151 L CB -0.769 41.284 42.059 -0.010 0.000 0.899 151 L HN 0.249 nan 8.230 nan 0.000 0.433 152 L N 0.035 121.211 121.223 -0.079 0.000 2.072 152 L HA 0.012 4.353 4.340 0.000 0.000 0.205 152 L C 2.391 179.189 176.870 -0.120 0.000 1.079 152 L CA 1.912 56.707 54.840 -0.074 0.000 0.752 152 L CB -1.080 40.957 42.059 -0.036 0.000 0.906 152 L HN 0.120 nan 8.230 nan 0.000 0.436 153 G N -0.347 108.364 108.800 -0.148 0.000 2.553 153 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 153 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 153 G C 1.611 176.353 174.900 -0.264 0.000 1.195 153 G CA 2.166 47.151 45.100 -0.192 0.000 0.779 153 G HN 0.505 nan 8.290 nan 0.000 0.577 154 V N -0.948 118.711 119.914 -0.425 0.000 2.515 154 V HA 0.176 4.296 4.120 0.000 0.000 0.250 154 V C 2.958 178.912 176.094 -0.233 0.000 1.058 154 V CA 1.863 63.919 62.300 -0.408 0.000 1.064 154 V CB -1.023 30.439 31.823 -0.601 0.000 0.675 154 V HN 0.479 nan 8.190 nan 0.000 0.461 155 A N 1.435 124.148 122.820 -0.179 0.000 1.908 155 A HA 0.199 4.519 4.320 0.000 0.000 0.218 155 A C 1.877 179.417 177.584 -0.073 0.000 1.181 155 A CA 1.573 53.552 52.037 -0.096 0.000 0.627 155 A CB -1.143 17.818 19.000 -0.065 0.000 0.818 155 A HN 1.179 nan 8.150 nan 0.000 0.445 159 L N 1.101 122.267 121.223 -0.094 0.000 2.399 159 L HA 0.569 4.909 4.340 0.000 0.000 0.265 159 L C -0.518 176.283 176.870 -0.114 0.000 1.089 159 L CA -1.000 53.708 54.840 -0.220 0.000 0.802 159 L CB 1.160 43.062 42.059 -0.261 0.000 1.180 159 L HN -0.069 nan 8.230 nan 0.000 0.454 160 D N 0.750 121.102 120.400 -0.082 0.000 2.193 160 D HA 0.714 5.354 4.640 0.000 0.000 0.249 160 D C -0.535 175.834 176.300 0.114 0.000 1.034 160 D CA -0.017 53.995 54.000 0.020 0.000 0.902 160 D CB 2.191 43.039 40.800 0.081 0.000 1.182 160 D HN 0.617 nan 8.370 nan 0.000 0.436 161 A N 0.565 123.406 122.820 0.035 0.000 2.602 161 A HA 0.704 5.024 4.320 0.000 0.000 0.290 161 A C -1.644 175.982 177.584 0.069 0.000 1.114 161 A CA -0.685 51.443 52.037 0.151 0.000 0.683 161 A CB 1.959 20.990 19.000 0.053 0.000 1.281 161 A HN 0.365 nan 8.150 nan 0.000 0.416 162 V N 1.336 121.340 119.914 0.149 0.000 2.789 162 V HA 0.668 4.789 4.120 0.000 0.000 0.300 162 V C -2.972 173.167 176.094 0.074 0.000 1.184 162 V CA -1.639 60.704 62.300 0.071 0.000 0.930 162 V CB 2.748 34.630 31.823 0.098 0.000 1.041 162 V HN 0.794 nan 8.190 nan 0.000 0.430 163 P HA 0.471 nan 4.420 nan 0.000 0.286 163 P C -0.902 176.424 177.300 0.042 0.000 1.269 163 P CA -0.067 63.033 63.100 -0.000 0.000 0.787 163 P CB 1.053 32.732 31.700 -0.035 0.000 0.920 164 I N 3.067 123.660 120.570 0.039 0.000 2.418 164 I HA 0.236 4.406 4.170 0.000 0.000 0.287 164 I C 1.148 177.389 176.117 0.206 0.000 1.008 164 I CA -0.361 61.002 61.300 0.105 0.000 1.104 164 I CB 2.121 40.165 38.000 0.073 0.000 1.264 164 I HN 0.302 nan 8.210 nan 0.000 0.438 165 E N 3.828 124.155 120.200 0.212 0.000 2.389 165 E HA 0.083 4.433 4.350 0.000 0.000 0.199 165 E C 1.293 177.882 176.600 -0.018 0.000 0.978 165 E CA -0.095 56.422 56.400 0.195 0.000 0.912 165 E CB 0.539 30.313 29.700 0.124 0.000 0.907 165 E HN 0.784 nan 8.360 nan 0.000 0.494 166 G N 2.285 111.084 108.800 -0.001 0.000 2.985 166 G HA2 0.327 4.287 3.960 0.000 0.000 0.282 166 G HA3 0.327 4.287 3.960 0.000 0.000 0.282 166 G C -0.417 174.013 174.900 -0.782 0.000 0.791 166 G CA -0.072 44.786 45.100 -0.405 0.000 1.934 166 G HN 0.105 nan 8.290 nan 0.000 0.563 167 F N -1.015 118.299 119.950 -1.060 0.000 2.715 167 F HA 0.609 5.137 4.527 0.000 0.000 0.318 167 F C -1.108 174.410 175.800 -0.469 0.000 1.141 167 F CA -1.903 55.674 58.000 -0.706 0.000 0.950 167 F CB 1.612 40.460 39.000 -0.254 0.000 1.374 167 F HN 0.028 nan 8.300 nan 0.000 0.477 168 D N 1.203 121.616 120.400 0.022 0.000 2.428 168 D HA 0.412 5.052 4.640 0.000 0.000 0.221 168 D C 0.767 177.120 176.300 0.088 0.000 1.123 168 D CA 0.089 54.121 54.000 0.054 0.000 0.869 168 D CB 1.783 42.710 40.800 0.211 0.000 1.032 168 D HN 0.819 nan 8.370 nan 0.000 0.506 169 A N 4.322 127.065 122.820 -0.129 0.000 1.930 169 A HA -0.142 4.179 4.320 0.000 0.000 0.217 169 A C 1.876 179.533 177.584 0.122 0.000 1.175 169 A CA 1.075 53.159 52.037 0.078 0.000 0.627 169 A CB -0.238 18.730 19.000 -0.053 0.000 0.815 169 A HN 0.681 nan 8.150 nan 0.000 0.443 170 E N -0.385 119.853 120.200 0.064 0.000 2.058 170 E HA -0.161 4.189 4.350 0.000 0.000 0.194 170 E C 1.998 178.654 176.600 0.094 0.000 0.997 170 E CA 1.509 57.950 56.400 0.069 0.000 0.801 170 E CB -0.282 29.445 29.700 0.045 0.000 0.746 170 E HN 0.394 nan 8.360 nan 0.000 0.450 171 V N 1.219 121.199 119.914 0.109 0.000 2.343 171 V HA -0.231 3.889 4.120 0.000 0.000 0.247 171 V C 2.265 178.447 176.094 0.146 0.000 1.051 171 V CA 1.280 63.646 62.300 0.111 0.000 1.036 171 V CB -0.344 31.547 31.823 0.113 0.000 0.654 171 V HN 0.232 nan 8.190 nan 0.000 0.451 172 L N 0.356 121.708 121.223 0.215 0.000 2.017 172 L HA -0.149 4.191 4.340 0.000 0.000 0.208 172 L C 2.071 179.112 176.870 0.285 0.000 1.073 172 L CA 2.023 57.026 54.840 0.272 0.000 0.745 172 L CB -1.055 41.187 42.059 0.305 0.000 0.894 172 L HN 0.307 nan 8.230 nan 0.000 0.432 173 D N -0.068 120.461 120.400 0.214 0.000 2.092 173 D HA -0.196 4.444 4.640 0.000 0.000 0.193 173 D C 2.219 178.611 176.300 0.154 0.000 0.994 173 D CA 1.755 55.862 54.000 0.177 0.000 0.828 173 D CB -0.364 40.512 40.800 0.127 0.000 0.963 173 D HN 0.454 nan 8.370 nan 0.000 0.450 174 A N 0.616 123.500 122.820 0.107 0.000 1.940 174 A HA -0.230 4.090 4.320 0.000 0.000 0.219 174 A C 2.094 179.691 177.584 0.022 0.000 1.176 174 A CA 2.061 54.132 52.037 0.058 0.000 0.631 174 A CB -0.591 18.432 19.000 0.039 0.000 0.814 174 A HN 0.217 nan 8.150 nan 0.000 0.446 175 E N -1.423 118.788 120.200 0.017 0.000 2.347 175 E HA -0.042 4.308 4.350 0.000 0.000 0.196 175 E C 0.633 176.983 176.600 -0.417 0.000 1.008 175 E CA 0.886 57.176 56.400 -0.184 0.000 0.852 175 E CB -0.282 29.297 29.700 -0.201 0.000 0.783 175 E HN 0.603 nan 8.360 nan 0.000 0.505 176 F N -0.964 118.988 119.950 0.004 0.000 2.683 176 F HA 0.372 4.899 4.527 0.000 0.000 0.306 176 F C 1.244 177.040 175.800 -0.007 0.000 1.102 176 F CA 0.086 58.082 58.000 -0.007 0.000 1.244 176 F CB 1.084 40.075 39.000 -0.015 0.000 1.029 176 F HN 0.074 nan 8.300 nan 0.000 0.545 177 G N 1.505 110.368 108.800 0.104 0.000 2.356 177 G HA2 -0.302 3.659 3.960 0.000 0.000 0.296 177 G HA3 -0.302 3.659 3.960 0.000 0.000 0.296 177 G C 1.073 176.025 174.900 0.088 0.000 1.022 177 G CA 0.546 45.688 45.100 0.070 0.000 0.961 177 G HN 0.472 nan 8.290 nan 0.000 0.510 178 L N -1.023 120.270 121.223 0.117 0.000 2.141 178 L HA -0.024 4.317 4.340 0.000 0.000 0.209 178 L C 2.839 179.760 176.870 0.085 0.000 1.094 178 L CA 1.947 56.857 54.840 0.117 0.000 0.763 178 L CB -0.350 41.788 42.059 0.132 0.000 0.908 178 L HN 0.482 nan 8.230 nan 0.000 0.437 179 K N 0.608 121.042 120.400 0.057 0.000 2.057 179 K HA -0.214 4.107 4.320 0.000 0.000 0.207 179 K C 1.866 178.462 176.600 -0.007 0.000 1.049 179 K CA 1.607 57.907 56.287 0.023 0.000 0.931 179 K CB 0.173 32.687 32.500 0.024 0.000 0.714 179 K HN 0.162 nan 8.250 nan 0.000 0.440 180 E N 0.596 120.799 120.200 0.005 0.000 2.150 180 E HA -0.105 4.245 4.350 0.000 0.000 0.193 180 E C 1.479 178.066 176.600 -0.021 0.000 0.985 180 E CA 1.145 57.541 56.400 -0.007 0.000 0.814 180 E CB 0.081 29.784 29.700 0.005 0.000 0.752 180 E HN 0.249 nan 8.360 nan 0.000 0.466 181 K N -0.626 119.775 120.400 0.001 0.000 2.486 181 K HA 0.094 4.415 4.320 0.000 0.000 0.194 181 K C 0.784 177.268 176.600 -0.193 0.000 1.033 181 K CA 0.574 56.866 56.287 0.008 0.000 1.004 181 K CB 0.204 32.782 32.500 0.130 0.000 0.798 181 K HN 0.260 nan 8.250 nan 0.000 0.495 182 G N 0.432 109.086 108.800 -0.244 0.000 2.132 182 G HA2 -0.257 3.703 3.960 0.000 0.000 0.228 182 G HA3 -0.257 3.703 3.960 0.000 0.000 0.228 182 G C -0.590 173.865 174.900 -0.741 0.000 1.000 182 G CA -0.171 44.647 45.100 -0.469 0.000 0.693 182 G HN 0.216 nan 8.290 nan 0.000 0.515 183 Y N -0.941 119.288 120.300 -0.119 0.000 2.570 183 Y HA 0.810 5.360 4.550 0.000 0.000 0.345 183 Y C 0.490 176.366 175.900 -0.040 0.000 1.014 183 Y CA -0.450 57.584 58.100 -0.109 0.000 1.063 183 Y CB 2.301 40.674 38.460 -0.145 0.000 1.272 183 Y HN 0.167 nan 8.280 nan 0.000 0.477 184 T N 0.968 115.616 114.554 0.156 0.000 2.893 184 T HA 0.496 4.846 4.350 0.000 0.000 0.293 184 T C -0.938 173.849 174.700 0.145 0.000 1.027 184 T CA -0.845 61.334 62.100 0.131 0.000 0.988 184 T CB 0.562 69.492 68.868 0.104 0.000 1.043 184 T HN 0.722 nan 8.240 nan 0.000 0.461 185 S N 4.266 120.063 115.700 0.162 0.000 2.565 185 S HA 0.536 5.007 4.470 0.000 0.000 0.274 185 S C 0.743 175.527 174.600 0.308 0.000 1.309 185 S CA -0.752 57.567 58.200 0.199 0.000 1.043 185 S CB 0.871 64.199 63.200 0.213 0.000 0.939 185 S HN 0.696 nan 8.310 nan 0.000 0.504 186 L N 1.568 122.984 121.223 0.321 0.000 2.713 186 L HA 0.380 4.720 4.340 0.000 0.000 0.223 186 L C -0.751 176.361 176.870 0.404 0.000 1.040 186 L CA 0.032 55.071 54.840 0.332 0.000 0.894 186 L CB 0.671 42.872 42.059 0.236 0.000 1.361 186 L HN 0.529 nan 8.230 nan 0.000 0.490 187 V N 0.305 120.342 119.914 0.206 0.000 2.851 187 V HA 0.409 4.529 4.120 0.000 0.000 0.307 187 V C -0.755 175.267 176.094 -0.120 0.000 1.129 187 V CA -0.698 61.628 62.300 0.042 0.000 0.932 187 V CB 2.773 34.415 31.823 -0.302 0.000 1.024 187 V HN -0.241 nan 8.190 nan 0.000 0.426 188 V N 4.186 123.935 119.914 -0.275 0.000 2.417 188 V HA 0.564 4.684 4.120 0.000 0.000 0.291 188 V C -0.478 175.548 176.094 -0.114 0.000 1.024 188 V CA -0.517 61.600 62.300 -0.304 0.000 0.861 188 V CB 1.992 33.481 31.823 -0.556 0.000 0.985 188 V HN 0.630 nan 8.190 nan 0.000 0.436 189 V N 7.362 127.259 119.914 -0.029 0.000 2.340 189 V HA 0.344 4.464 4.120 0.000 0.000 0.277 189 V C -2.534 173.570 176.094 0.017 0.000 1.017 189 V CA -1.838 60.490 62.300 0.046 0.000 0.820 189 V CB 1.648 33.577 31.823 0.177 0.000 1.028 189 V HN 0.722 nan 8.190 nan 0.000 0.436 190 P HA 0.310 nan 4.420 nan 0.000 0.271 190 P C -0.705 176.476 177.300 -0.198 0.000 1.216 190 P CA 0.052 63.019 63.100 -0.221 0.000 0.771 190 P CB 1.144 32.615 31.700 -0.381 0.000 0.864 191 V N 2.461 122.231 119.914 -0.240 0.000 2.735 191 V HA 0.914 5.034 4.120 0.000 0.000 0.310 191 V C 0.609 176.606 176.094 -0.163 0.000 1.061 191 V CA 0.056 62.302 62.300 -0.090 0.000 0.913 191 V CB 1.667 33.490 31.823 0.001 0.000 1.005 191 V HN 0.911 nan 8.190 nan 0.000 0.428 192 G N 2.393 111.196 108.800 0.004 0.000 2.566 192 G HA2 0.298 4.259 3.960 0.000 0.000 0.138 192 G HA3 0.298 4.259 3.960 0.000 0.000 0.138 192 G C -1.493 173.379 174.900 -0.046 0.000 1.133 192 G CA -0.563 44.545 45.100 0.013 0.000 1.037 192 G HN 0.629 nan 8.290 nan 0.000 0.491 193 H N 0.867 120.122 119.070 0.310 0.000 2.717 193 H HA 0.383 4.939 4.556 0.000 0.000 0.366 193 H C -0.323 175.091 175.328 0.143 0.000 1.132 193 H CA -0.368 55.776 56.048 0.161 0.000 1.180 193 H CB 1.611 31.388 29.762 0.024 0.000 1.678 193 H HN 0.800 nan 8.280 nan 0.000 0.537 194 H N 0.675 119.826 119.070 0.135 0.000 2.679 194 H HA 0.171 4.728 4.556 0.001 0.000 0.369 194 H C -0.117 175.258 175.328 0.078 0.000 1.178 194 H CA -0.356 55.680 56.048 -0.020 0.000 1.419 194 H CB 0.779 30.541 29.762 0.000 0.000 1.458 194 H HN 0.514 nan 8.280 nan 0.000 0.605 195 S N 1.010 116.794 115.700 0.141 0.000 2.632 195 S HA 0.117 4.587 4.470 0.000 0.000 0.271 195 S C 1.413 176.112 174.600 0.165 0.000 1.260 195 S CA -0.409 57.852 58.200 0.101 0.000 1.010 195 S CB 1.320 64.588 63.200 0.114 0.000 0.965 195 S HN 0.498 nan 8.310 nan 0.000 0.534 196 V N 1.725 121.696 119.914 0.094 0.000 2.439 196 V HA -0.204 3.916 4.120 0.000 0.000 0.253 196 V C 2.429 178.609 176.094 0.143 0.000 1.074 196 V CA 2.332 64.697 62.300 0.108 0.000 1.076 196 V CB -1.266 30.594 31.823 0.062 0.000 0.664 196 V HN 0.932 nan 8.190 nan 0.000 0.461 197 E N -0.546 119.734 120.200 0.134 0.000 2.358 197 E HA -0.102 4.248 4.350 0.000 0.000 0.195 197 E C 0.803 177.501 176.600 0.163 0.000 1.010 197 E CA 0.219 56.700 56.400 0.134 0.000 0.856 197 E CB -0.040 29.720 29.700 0.100 0.000 0.795 197 E HN 0.472 nan 8.360 nan 0.000 0.504 198 D N 0.247 120.752 120.400 0.174 0.000 2.489 198 D HA -0.057 4.584 4.640 0.000 0.000 0.237 198 D C 0.346 176.705 176.300 0.098 0.000 1.212 198 D CA -0.109 53.978 54.000 0.144 0.000 1.058 198 D CB -0.323 40.560 40.800 0.139 0.000 1.098 198 D HN -0.027 nan 8.370 nan 0.000 0.509 199 F N 2.823 122.755 119.950 -0.029 0.000 2.236 199 F HA -0.176 4.351 4.527 0.000 0.000 0.302 199 F C 1.845 177.560 175.800 -0.141 0.000 1.073 199 F CA 1.212 59.172 58.000 -0.066 0.000 1.336 199 F CB -0.082 38.896 39.000 -0.036 0.000 1.040 199 F HN 0.408 nan 8.300 nan 0.000 0.507 200 N N -0.068 118.619 118.700 -0.022 0.000 2.443 200 N HA -0.154 4.587 4.740 0.000 0.000 0.184 200 N C 1.926 177.064 175.510 -0.619 0.000 1.037 200 N CA 0.670 53.624 53.050 -0.159 0.000 0.896 200 N CB -0.163 38.353 38.487 0.049 0.000 0.959 200 N HN 0.365 nan 8.380 nan 0.000 0.442 201 A N 0.495 122.780 122.820 -0.891 0.000 2.019 201 A HA -0.023 4.297 4.320 0.000 0.000 0.219 201 A C 2.006 179.097 177.584 -0.823 0.000 1.164 201 A CA 1.653 52.815 52.037 -1.457 0.000 0.644 201 A CB -0.367 17.899 19.000 -1.223 0.000 0.805 201 A HN 0.346 nan 8.150 nan 0.000 0.449 202 G N -1.347 107.098 108.800 -0.591 0.000 3.324 202 G HA2 0.431 4.392 3.960 0.000 0.000 0.251 202 G HA3 0.431 4.392 3.960 0.000 0.000 0.251 202 G C 0.337 175.013 174.900 -0.373 0.000 1.072 202 G CA -0.390 44.447 45.100 -0.439 0.000 0.787 202 G HN 0.326 nan 8.290 nan 0.000 0.537 203 L N 1.463 122.471 121.223 -0.357 0.000 2.452 203 L HA 0.280 4.620 4.340 0.000 0.000 0.267 203 L C -1.693 175.085 176.870 -0.155 0.000 1.188 203 L CA -1.616 53.093 54.840 -0.217 0.000 0.821 203 L CB 0.580 42.554 42.059 -0.142 0.000 1.102 203 L HN -0.023 nan 8.230 nan 0.000 0.470 204 P HA 0.114 nan 4.420 nan 0.000 0.269 204 P C -0.965 176.306 177.300 -0.049 0.000 1.209 204 P CA -0.278 62.782 63.100 -0.068 0.000 0.776 204 P CB 0.391 32.065 31.700 -0.044 0.000 0.876 205 K N 0.924 121.302 120.400 -0.036 0.000 2.237 205 K HA 0.380 4.700 4.320 0.000 0.000 0.270 205 K C 0.135 176.732 176.600 -0.005 0.000 1.015 205 K CA -0.137 56.143 56.287 -0.013 0.000 0.949 205 K CB 0.745 33.242 32.500 -0.004 0.000 0.976 205 K HN 0.338 nan 8.250 nan 0.000 0.472 206 S N 2.389 118.092 115.700 0.006 0.000 2.561 206 S HA 0.495 4.965 4.470 0.000 0.000 0.303 206 S C -1.096 173.511 174.600 0.012 0.000 1.110 206 S CA -0.883 57.322 58.200 0.007 0.000 1.034 206 S CB 0.625 63.830 63.200 0.008 0.000 1.010 206 S HN 0.454 nan 8.310 nan 0.000 0.482 207 R N 2.864 123.370 120.500 0.010 0.000 2.740 207 R HA 0.458 4.799 4.340 0.000 0.000 0.273 207 R C -0.891 175.416 176.300 0.011 0.000 0.998 207 R CA -0.800 55.308 56.100 0.012 0.000 0.900 207 R CB 0.986 31.294 30.300 0.013 0.000 1.223 207 R HN 0.651 nan 8.270 nan 0.000 0.466 208 L N 3.179 124.409 121.223 0.012 0.000 2.483 208 L HA 0.205 4.545 4.340 0.000 0.000 0.275 208 L C -1.442 175.434 176.870 0.010 0.000 1.220 208 L CA -1.333 53.514 54.840 0.010 0.000 0.833 208 L CB -0.026 42.040 42.059 0.011 0.000 1.102 208 L HN 0.285 nan 8.230 nan 0.000 0.490 209 P HA 0.096 nan 4.420 nan 0.000 0.274 209 P C 0.650 177.956 177.300 0.009 0.000 1.231 209 P CA -0.380 62.725 63.100 0.008 0.000 0.790 209 P CB 0.873 32.577 31.700 0.006 0.000 0.951 210 L N 0.519 121.747 121.223 0.009 0.000 2.191 210 L HA -0.155 4.186 4.340 0.000 0.000 0.212 210 L C 2.481 179.357 176.870 0.009 0.000 1.103 210 L CA 1.309 56.154 54.840 0.010 0.000 0.769 210 L CB -0.643 41.422 42.059 0.010 0.000 0.908 210 L HN 0.539 nan 8.230 nan 0.000 0.438 211 E N -0.128 120.077 120.200 0.008 0.000 2.171 211 E HA -0.218 4.132 4.350 0.000 0.000 0.197 211 E C 1.784 178.389 176.600 0.009 0.000 0.997 211 E CA 1.782 58.187 56.400 0.008 0.000 0.810 211 E CB 0.163 29.867 29.700 0.007 0.000 0.738 211 E HN 0.480 nan 8.360 nan 0.000 0.467 212 T N -1.007 113.552 114.554 0.009 0.000 2.939 212 T HA -0.069 4.282 4.350 0.000 0.000 0.254 212 T C 1.904 176.611 174.700 0.011 0.000 1.041 212 T CA 1.466 63.572 62.100 0.009 0.000 1.142 212 T CB -0.032 68.842 68.868 0.009 0.000 0.874 212 T HN 0.315 nan 8.240 nan 0.000 0.452 213 T N -0.681 113.880 114.554 0.012 0.000 3.044 213 T HA 0.375 4.725 4.350 0.000 0.000 0.250 213 T C 0.200 174.909 174.700 0.015 0.000 1.081 213 T CA -0.290 61.818 62.100 0.014 0.000 1.040 213 T CB -0.060 68.817 68.868 0.015 0.000 0.962 213 T HN 0.147 nan 8.240 nan 0.000 0.506 214 L N 1.828 123.059 121.223 0.014 0.000 2.356 214 L HA 0.660 5.000 4.340 0.000 0.000 0.277 214 L C -1.156 175.722 176.870 0.014 0.000 0.996 214 L CA -0.276 54.572 54.840 0.015 0.000 0.822 214 L CB 2.246 44.313 42.059 0.014 0.000 1.256 214 L HN -0.053 nan 8.230 nan 0.000 0.413 215 T N 3.900 118.462 114.554 0.015 0.000 2.758 215 T HA 0.403 4.754 4.350 0.000 0.000 0.285 215 T C -0.556 174.153 174.700 0.014 0.000 0.981 215 T CA -0.330 61.778 62.100 0.014 0.000 0.965 215 T CB 0.717 69.593 68.868 0.014 0.000 0.927 215 T HN 0.581 nan 8.240 nan 0.000 0.448 216 E N 2.397 122.605 120.200 0.013 0.000 2.146 216 E HA 0.506 4.856 4.350 0.000 0.000 0.282 216 E C 0.020 176.627 176.600 0.013 0.000 0.989 216 E CA -0.638 55.770 56.400 0.013 0.000 0.799 216 E CB 1.115 30.822 29.700 0.012 0.000 1.088 216 E HN 0.500 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556