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 2xg0_1_H DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVRL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.707 176.870 -0.272 0.000 1.165 7 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 7 L CB 0.000 41.943 42.059 -0.193 0.000 0.961 8 P HA 0.371 nan 4.420 nan 0.000 0.394 8 P C 0.152 177.429 177.300 -0.038 0.000 1.272 8 P CA 0.118 63.179 63.100 -0.066 0.000 1.467 8 P CB 2.007 33.669 31.700 -0.062 0.000 1.604 9 I N -4.265 116.281 120.570 -0.039 0.000 6.323 9 I HA 0.052 4.222 4.170 0.000 0.000 0.310 9 I C -3.667 172.441 176.117 -0.016 0.000 2.551 9 I CA -0.862 60.428 61.300 -0.016 0.000 1.583 9 I CB -1.508 36.488 38.000 -0.006 0.000 3.329 9 I HN -0.100 nan 8.210 nan 0.000 0.526 10 P HA 0.610 nan 4.420 nan 0.000 0.359 10 P C -1.729 175.568 177.300 -0.005 0.000 1.529 10 P CA -0.605 62.489 63.100 -0.010 0.000 1.407 10 P CB 3.262 34.956 31.700 -0.010 0.000 2.358 11 V N 3.994 123.904 119.914 -0.006 0.000 2.394 11 V HA 0.516 4.636 4.120 0.000 0.000 0.282 11 V C -1.998 174.092 176.094 -0.006 0.000 1.031 11 V CA -1.162 61.135 62.300 -0.005 0.000 0.881 11 V CB 1.378 33.198 31.823 -0.005 0.000 0.982 11 V HN 0.556 nan 8.190 nan 0.000 0.451 12 P HA 0.549 nan 4.420 nan 0.000 0.308 12 P C -1.478 175.820 177.300 -0.003 0.000 1.457 12 P CA -0.832 62.266 63.100 -0.004 0.000 1.041 12 P CB 2.312 34.011 31.700 -0.002 0.000 1.101 13 K N 0.798 121.196 120.400 -0.004 0.000 2.340 13 K HA 0.597 4.918 4.320 0.000 0.000 0.244 13 K C 0.722 177.320 176.600 -0.002 0.000 0.973 13 K CA -0.074 56.212 56.287 -0.003 0.000 0.828 13 K CB 1.015 33.513 32.500 -0.003 0.000 1.226 13 K HN 0.510 nan 8.250 nan 0.000 0.437 14 G N 0.593 109.393 108.800 -0.001 0.000 2.186 14 G HA2 -0.298 3.662 3.960 0.000 0.000 0.266 14 G HA3 -0.298 3.662 3.960 0.000 0.000 0.266 14 G C 0.311 175.212 174.900 0.001 0.000 0.982 14 G CA 0.887 45.987 45.100 0.001 0.000 0.670 14 G HN 0.789 nan 8.290 nan 0.000 0.533 15 V N -4.408 115.506 119.914 0.001 0.000 6.448 15 V HA 0.941 5.061 4.120 0.000 0.000 0.273 15 V C 1.084 177.179 176.094 0.002 0.000 1.610 15 V CA 0.777 63.078 62.300 0.002 0.000 0.593 15 V CB 1.089 32.912 31.823 0.001 0.000 1.480 15 V HN 0.782 nan 8.190 nan 0.000 0.367 16 S N -1.067 114.634 115.700 0.002 0.000 3.895 16 S HA 0.138 4.608 4.470 0.000 0.000 0.096 16 S C -0.647 173.954 174.600 0.003 0.000 0.858 16 S CA -0.296 57.905 58.200 0.002 0.000 0.827 16 S CB -0.182 63.019 63.200 0.003 0.000 1.078 16 S HN 0.683 nan 8.310 nan 0.000 0.717 17 V N 3.611 123.527 119.914 0.003 0.000 2.694 17 V HA 0.175 4.295 4.120 0.000 0.000 0.306 17 V C 0.460 176.557 176.094 0.004 0.000 1.054 17 V CA 0.777 63.079 62.300 0.004 0.000 1.161 17 V CB 0.494 32.320 31.823 0.004 0.000 0.916 17 V HN 0.660 nan 8.190 nan 0.000 0.490 18 E N 4.166 124.368 120.200 0.004 0.000 2.378 18 E HA 0.398 4.748 4.350 0.000 0.000 0.282 18 E C -1.148 175.455 176.600 0.004 0.000 0.910 18 E CA -0.830 55.572 56.400 0.004 0.000 0.816 18 E CB 1.251 30.953 29.700 0.003 0.000 1.359 18 E HN 0.273 nan 8.360 nan 0.000 0.397 19 V N 1.505 121.422 119.914 0.005 0.000 3.083 19 V HA 0.302 4.422 4.120 0.000 0.000 0.303 19 V C 0.631 176.728 176.094 0.004 0.000 1.151 19 V CA 0.967 63.270 62.300 0.005 0.000 1.275 19 V CB 0.508 32.335 31.823 0.006 0.000 0.950 19 V HN 0.908 nan 8.190 nan 0.000 0.506 20 A N 4.094 126.916 122.820 0.003 0.000 2.567 20 A HA 0.822 5.142 4.320 0.000 0.000 0.289 20 A C -2.080 175.505 177.584 0.002 0.000 1.177 20 A CA -1.143 50.895 52.037 0.002 0.000 0.694 20 A CB 0.597 19.599 19.000 0.002 0.000 1.292 20 A HN 0.575 nan 8.150 nan 0.000 0.425 21 P HA -0.100 nan 4.420 nan 0.000 0.206 21 P C 0.893 178.193 177.300 -0.000 0.000 1.142 21 P CA 2.266 65.367 63.100 0.001 0.000 0.946 21 P CB 0.095 31.795 31.700 0.000 0.000 0.777 22 G N -1.138 107.661 108.800 -0.001 0.000 4.975 22 G HA2 0.464 4.424 3.960 0.000 0.000 0.312 22 G HA3 0.464 4.424 3.960 0.000 0.000 0.312 22 G C -0.001 174.898 174.900 -0.001 0.000 1.425 22 G CA -0.356 44.743 45.100 -0.002 0.000 1.076 22 G HN 0.343 nan 8.290 nan 0.000 0.586 23 R N -2.052 118.448 120.500 0.001 0.000 3.875 23 R HA 0.713 5.053 4.340 0.000 0.000 0.255 23 R C -2.035 174.267 176.300 0.003 0.000 0.953 23 R CA -0.796 55.305 56.100 0.001 0.000 0.771 23 R CB 1.324 31.625 30.300 0.001 0.000 1.781 23 R HN 0.552 nan 8.270 nan 0.000 0.393 24 V N 1.648 121.564 119.914 0.003 0.000 3.384 24 V HA 0.245 4.365 4.120 0.000 0.000 0.242 24 V C -1.901 174.195 176.094 0.003 0.000 1.285 24 V CA -0.820 61.482 62.300 0.004 0.000 0.991 24 V CB 1.357 33.184 31.823 0.006 0.000 1.021 24 V HN 0.691 nan 8.190 nan 0.000 0.491 25 K N 4.144 124.546 120.400 0.003 0.000 2.412 25 K HA 0.609 4.929 4.320 0.000 0.000 0.281 25 K C -0.445 176.157 176.600 0.003 0.000 1.027 25 K CA 0.142 56.431 56.287 0.003 0.000 0.989 25 K CB 1.439 33.940 32.500 0.002 0.000 0.935 25 K HN 0.514 nan 8.250 nan 0.000 0.475 26 V N 3.689 123.605 119.914 0.003 0.000 2.407 26 V HA 0.312 4.432 4.120 0.000 0.000 0.291 26 V C -0.140 175.955 176.094 0.003 0.000 1.018 26 V CA -0.889 61.412 62.300 0.003 0.000 0.842 26 V CB 1.424 33.249 31.823 0.003 0.000 0.996 26 V HN 0.637 nan 8.190 nan 0.000 0.426 27 K N 3.049 123.451 120.400 0.003 0.000 2.123 27 K HA 0.877 5.197 4.320 0.000 0.000 0.248 27 K C -0.063 176.540 176.600 0.004 0.000 0.969 27 K CA -0.108 56.181 56.287 0.004 0.000 0.882 27 K CB 2.151 34.653 32.500 0.003 0.000 1.080 27 K HN 0.896 nan 8.250 nan 0.000 0.441 28 G N 1.736 110.540 108.800 0.005 0.000 2.495 28 G HA2 0.261 4.221 3.960 0.000 0.000 0.294 28 G HA3 0.261 4.221 3.960 0.000 0.000 0.294 28 G C -2.603 172.302 174.900 0.009 0.000 1.397 28 G CA -0.941 44.163 45.100 0.007 0.000 0.790 28 G HN 0.374 nan 8.290 nan 0.000 0.486 29 P HA -0.090 nan 4.420 nan 0.000 0.216 29 P C 1.657 178.966 177.300 0.016 0.000 1.150 29 P CA 1.235 64.342 63.100 0.012 0.000 0.843 29 P CB 0.306 32.014 31.700 0.014 0.000 0.787 30 K N -1.360 119.052 120.400 0.021 0.000 2.044 30 K HA 0.248 4.568 4.320 0.000 0.000 0.204 30 K C 1.500 178.108 176.600 0.013 0.000 1.045 30 K CA 1.353 57.654 56.287 0.024 0.000 0.951 30 K CB -0.659 31.867 32.500 0.044 0.000 0.738 30 K HN 0.248 nan 8.250 nan 0.000 0.443 31 G N -0.014 108.793 108.800 0.012 0.000 2.450 31 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 31 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 31 G C -1.726 173.177 174.900 0.005 0.000 1.221 31 G CA -0.546 44.557 45.100 0.006 0.000 0.900 31 G HN 0.031 nan 8.290 nan 0.000 0.483 32 E N -0.696 119.506 120.200 0.003 0.000 2.256 32 E HA 0.718 5.068 4.350 0.000 0.000 0.267 32 E C -1.312 175.289 176.600 0.002 0.000 0.892 32 E CA -0.711 55.690 56.400 0.002 0.000 0.775 32 E CB 1.905 31.606 29.700 0.001 0.000 1.207 32 E HN 0.415 nan 8.360 nan 0.000 0.420 33 L N 2.871 124.096 121.223 0.002 0.000 2.422 33 L HA 0.428 4.768 4.340 0.000 0.000 0.264 33 L C -0.618 176.253 176.870 0.002 0.000 0.984 33 L CA -0.654 54.187 54.840 0.002 0.000 0.819 33 L CB 2.297 44.357 42.059 0.003 0.000 1.330 33 L HN 0.625 nan 8.230 nan 0.000 0.410 34 E N 2.284 122.484 120.200 0.001 0.000 3.312 34 E HA 0.187 4.537 4.350 0.000 0.000 0.215 34 E C -0.853 175.748 176.600 0.001 0.000 1.160 34 E CA -0.405 55.996 56.400 0.001 0.000 1.267 34 E CB 1.372 31.072 29.700 0.001 0.000 1.361 34 E HN 0.249 nan 8.360 nan 0.000 0.433 35 V N 4.650 124.565 119.914 0.002 0.000 2.452 35 V HA -0.013 4.107 4.120 0.000 0.000 0.286 35 V C -1.420 174.675 176.094 0.002 0.000 0.995 35 V CA -0.704 61.597 62.300 0.002 0.000 1.116 35 V CB -0.717 31.108 31.823 0.003 0.000 0.954 35 V HN 0.374 nan 8.190 nan 0.000 0.473 36 P HA 0.211 nan 4.420 nan 0.000 0.270 36 P C -0.784 176.516 177.300 -0.000 0.000 1.223 36 P CA 0.017 63.116 63.100 -0.000 0.000 0.785 36 P CB 1.247 32.946 31.700 -0.002 0.000 0.923 37 V N 0.357 120.270 119.914 -0.002 0.000 2.888 37 V HA 0.231 4.351 4.120 0.000 0.000 0.309 37 V C 0.251 176.340 176.094 -0.009 0.000 1.114 37 V CA -0.761 61.538 62.300 -0.002 0.000 0.940 37 V CB 1.893 33.717 31.823 0.002 0.000 1.021 37 V HN 0.658 nan 8.190 nan 0.000 0.426 38 S N 4.159 119.849 115.700 -0.016 0.000 2.510 38 S HA 0.273 4.743 4.470 0.000 0.000 0.279 38 S C -1.402 173.182 174.600 -0.027 0.000 1.284 38 S CA -0.911 57.272 58.200 -0.029 0.000 1.059 38 S CB 1.166 64.336 63.200 -0.051 0.000 0.901 38 S HN 0.621 nan 8.310 nan 0.000 0.491 39 P HA -0.097 nan 4.420 nan 0.000 0.220 39 P C 0.664 177.955 177.300 -0.015 0.000 1.144 39 P CA 1.070 64.162 63.100 -0.015 0.000 0.800 39 P CB 0.119 31.812 31.700 -0.012 0.000 0.772 40 E N -1.938 118.241 120.200 -0.035 0.000 2.418 40 E HA -0.037 4.313 4.350 0.000 0.000 0.197 40 E C 0.713 177.306 176.600 -0.012 0.000 1.026 40 E CA 0.280 56.661 56.400 -0.032 0.000 0.862 40 E CB -0.141 29.474 29.700 -0.141 0.000 0.799 40 E HN 0.232 nan 8.360 nan 0.000 0.518 41 M N 0.033 119.619 119.600 -0.022 0.000 2.494 41 M HA 0.278 4.758 4.480 0.000 0.000 0.300 41 M C -0.502 175.794 176.300 -0.006 0.000 1.189 41 M CA -0.219 55.072 55.300 -0.013 0.000 0.982 41 M CB 1.419 34.016 32.600 -0.006 0.000 1.534 41 M HN -0.316 nan 8.290 nan 0.000 0.488 42 R N 1.209 121.704 120.500 -0.008 0.000 2.522 42 R HA 0.749 5.089 4.340 0.000 0.000 0.283 42 R C -2.182 174.126 176.300 0.014 0.000 1.074 42 R CA -0.634 55.466 56.100 -0.000 0.000 0.925 42 R CB 1.437 31.733 30.300 -0.008 0.000 1.205 42 R HN 0.680 nan 8.270 nan 0.000 0.436 43 V N 0.636 120.560 119.914 0.018 0.000 2.969 43 V HA 0.568 4.688 4.120 0.000 0.000 0.304 43 V C -1.098 175.006 176.094 0.017 0.000 1.192 43 V CA -0.666 61.649 62.300 0.025 0.000 0.962 43 V CB 2.283 34.124 31.823 0.031 0.000 1.045 43 V HN 0.458 nan 8.190 nan 0.000 0.428 44 V N 2.722 122.646 119.914 0.016 0.000 2.841 44 V HA 0.235 4.355 4.120 0.000 0.000 0.363 44 V C 1.010 177.111 176.094 0.011 0.000 1.330 44 V CA 0.357 62.664 62.300 0.011 0.000 1.207 44 V CB 0.532 32.361 31.823 0.009 0.000 1.318 44 V HN 1.345 nan 8.190 nan 0.000 0.603 45 V N 0.243 120.164 119.914 0.012 0.000 2.305 45 V HA -0.290 3.830 4.120 0.000 0.000 0.118 45 V C 1.287 177.386 176.094 0.009 0.000 0.453 45 V CA 1.461 63.767 62.300 0.010 0.000 1.312 45 V CB -1.865 29.962 31.823 0.007 0.000 1.544 45 V HN 1.035 nan 8.190 nan 0.000 0.972 46 E N 1.022 121.229 120.200 0.011 0.000 2.966 46 E HA 0.058 4.408 4.350 0.000 0.000 0.254 46 E C 0.481 177.086 176.600 0.009 0.000 0.923 46 E CA 1.140 57.547 56.400 0.010 0.000 0.960 46 E CB -0.007 29.701 29.700 0.013 0.000 0.901 46 E HN 0.821 nan 8.360 nan 0.000 0.525 47 E N 1.307 121.511 120.200 0.007 0.000 3.545 47 E HA -0.175 4.175 4.350 0.000 0.000 0.217 47 E C 0.722 177.325 176.600 0.004 0.000 1.410 47 E CA 0.999 57.402 56.400 0.005 0.000 2.126 47 E CB -1.537 28.166 29.700 0.005 0.000 2.100 47 E HN 0.684 nan 8.360 nan 0.000 0.518 48 G N -0.044 108.758 108.800 0.003 0.000 3.262 48 G HA2 0.393 4.353 3.960 0.000 0.000 0.228 48 G HA3 0.393 4.353 3.960 0.000 0.000 0.228 48 G C 0.199 175.100 174.900 0.001 0.000 1.197 48 G CA 0.687 45.788 45.100 0.002 0.000 0.819 48 G HN 0.706 nan 8.290 nan 0.000 0.531 49 V N -4.003 115.913 119.914 0.003 0.000 3.189 49 V HA 0.829 4.949 4.120 0.000 0.000 0.312 49 V C -0.947 175.150 176.094 0.005 0.000 1.452 49 V CA -0.904 61.397 62.300 0.003 0.000 1.006 49 V CB 1.634 33.458 31.823 0.002 0.000 1.083 49 V HN -0.101 nan 8.190 nan 0.000 0.481 50 V N 0.168 120.086 119.914 0.007 0.000 3.078 50 V HA 0.825 4.945 4.120 0.000 0.000 0.311 50 V C -0.443 175.661 176.094 0.017 0.000 1.138 50 V CA -0.574 61.733 62.300 0.012 0.000 1.007 50 V CB 2.103 33.933 31.823 0.011 0.000 1.045 50 V HN 1.127 nan 8.190 nan 0.000 0.432 51 R N 0.643 121.159 120.500 0.028 0.000 2.764 51 R HA 0.862 5.202 4.340 0.000 0.000 0.270 51 R C -2.331 174.014 176.300 0.074 0.000 1.014 51 R CA -0.471 55.655 56.100 0.044 0.000 0.904 51 R CB 2.514 32.840 30.300 0.042 0.000 1.236 51 R HN 0.482 nan 8.270 nan 0.000 0.466 52 V N 2.262 122.259 119.914 0.140 0.000 2.482 52 V HA 0.332 4.452 4.120 0.000 0.000 0.295 52 V C -0.871 175.428 176.094 0.342 0.000 1.026 52 V CA -0.756 61.679 62.300 0.226 0.000 0.856 52 V CB 1.632 33.622 31.823 0.278 0.000 1.001 52 V HN 0.730 nan 8.190 nan 0.000 0.424 53 E N 4.077 124.309 120.200 0.054 0.000 2.197 53 E HA 0.627 4.977 4.350 0.000 0.000 0.281 53 E C -0.435 175.976 176.600 -0.315 0.000 0.995 53 E CA -0.863 55.473 56.400 -0.105 0.000 0.808 53 E CB 1.895 31.574 29.700 -0.036 0.000 1.093 53 E HN 0.686 nan 8.360 nan 0.000 0.394 54 R N 2.214 122.389 120.500 -0.543 0.000 2.439 54 R HA 0.431 4.771 4.340 0.000 0.000 0.310 54 R C -2.769 173.429 176.300 -0.169 0.000 0.955 54 R CA -1.869 54.000 56.100 -0.384 0.000 0.853 54 R CB 0.661 30.601 30.300 -0.600 0.000 1.171 54 R HN 0.205 nan 8.270 nan 0.000 0.449 55 P HA 0.164 nan 4.420 nan 0.000 0.280 55 P C -0.943 176.203 177.300 -0.256 0.000 1.244 55 P CA 0.096 63.127 63.100 -0.115 0.000 0.784 55 P CB 1.366 33.023 31.700 -0.071 0.000 0.913 56 S N 1.877 117.455 115.700 -0.205 0.000 3.423 56 S HA -0.138 4.332 4.470 0.000 0.000 0.847 56 S C -0.246 174.261 174.600 -0.155 0.000 1.172 56 S CA 0.017 58.085 58.200 -0.219 0.000 0.998 56 S CB -1.589 61.394 63.200 -0.362 0.000 0.656 56 S HN 0.594 nan 8.310 nan 0.000 0.293 57 D N 1.976 122.323 120.400 -0.088 0.000 2.889 57 D HA 0.208 4.848 4.640 0.000 0.000 0.243 57 D C 0.037 176.327 176.300 -0.017 0.000 1.270 57 D CA -0.032 53.952 54.000 -0.028 0.000 0.838 57 D CB 0.094 40.887 40.800 -0.011 0.000 1.040 57 D HN 0.582 nan 8.370 nan 0.000 0.480 58 E N 0.600 120.777 120.200 -0.038 0.000 2.223 58 E HA 0.083 4.433 4.350 0.000 0.000 0.282 58 E C 1.191 177.843 176.600 0.085 0.000 1.046 58 E CA -0.396 56.014 56.400 0.017 0.000 0.857 58 E CB 1.573 31.278 29.700 0.009 0.000 1.055 58 E HN -0.078 nan 8.360 nan 0.000 0.409 59 R N 3.599 124.135 120.500 0.059 0.000 2.208 59 R HA -0.291 4.049 4.340 0.000 0.000 0.262 59 R C 1.509 177.853 176.300 0.073 0.000 1.166 59 R CA 2.116 58.250 56.100 0.057 0.000 0.987 59 R CB -0.070 30.254 30.300 0.039 0.000 0.887 59 R HN 0.539 nan 8.270 nan 0.000 0.459 60 R N -2.003 118.557 120.500 0.102 0.000 2.078 60 R HA -0.066 4.274 4.340 0.000 0.000 0.224 60 R C 2.301 178.649 176.300 0.081 0.000 1.149 60 R CA 1.729 57.877 56.100 0.080 0.000 0.916 60 R CB -0.953 29.403 30.300 0.093 0.000 0.821 60 R HN 0.354 nan 8.270 nan 0.000 0.434 61 H N 1.086 120.160 119.070 0.007 0.000 2.325 61 H HA -0.162 4.394 4.556 0.000 0.000 0.293 61 H C 2.013 177.359 175.328 0.030 0.000 1.106 61 H CA 2.015 58.066 56.048 0.005 0.000 1.247 61 H CB -0.207 29.546 29.762 -0.015 0.000 1.359 61 H HN 0.196 nan 8.280 nan 0.000 0.488 62 K N 0.022 120.523 120.400 0.169 0.000 2.059 62 K HA -0.136 4.184 4.320 0.000 0.000 0.212 62 K C 2.069 178.733 176.600 0.108 0.000 1.050 62 K CA 1.720 58.087 56.287 0.133 0.000 0.927 62 K CB -0.190 32.366 32.500 0.093 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.447 63 S N 0.843 116.586 115.700 0.071 0.000 2.641 63 S HA -0.011 4.459 4.470 0.000 0.000 0.239 63 S C 1.284 175.909 174.600 0.041 0.000 0.972 63 S CA 0.532 58.759 58.200 0.045 0.000 0.954 63 S CB -0.021 63.195 63.200 0.027 0.000 0.767 63 S HN 0.171 nan 8.310 nan 0.000 0.539 64 L N -0.450 120.812 121.223 0.065 0.000 2.547 64 L HA 0.250 4.590 4.340 0.000 0.000 0.218 64 L C 0.808 177.763 176.870 0.141 0.000 1.048 64 L CA 0.782 55.657 54.840 0.059 0.000 0.859 64 L CB -1.156 40.903 42.059 -0.000 0.000 1.128 64 L HN 0.237 nan 8.230 nan 0.000 0.483 65 H N 1.077 120.161 119.070 0.022 0.000 2.966 65 H HA 0.437 4.993 4.556 0.000 0.000 0.217 65 H C 0.713 176.050 175.328 0.015 0.000 1.906 65 H CA 0.304 56.365 56.048 0.022 0.000 1.351 65 H CB -0.357 29.426 29.762 0.034 0.000 1.722 65 H HN 0.337 nan 8.280 nan 0.000 0.562 66 G N 0.822 109.659 108.800 0.062 0.000 4.262 66 G HA2 -0.179 3.781 3.960 0.000 0.000 0.140 66 G HA3 -0.179 3.781 3.960 0.000 0.000 0.140 66 G C 0.898 175.802 174.900 0.007 0.000 1.200 66 G CA 0.178 45.277 45.100 -0.002 0.000 1.048 66 G HN 0.381 nan 8.290 nan 0.000 0.358 67 L N 2.030 123.265 121.223 0.020 0.000 2.051 67 L HA 0.010 4.350 4.340 0.000 0.000 0.214 67 L C 2.700 179.578 176.870 0.014 0.000 1.076 67 L CA 3.314 58.161 54.840 0.013 0.000 0.758 67 L CB -0.648 41.418 42.059 0.012 0.000 0.890 67 L HN 0.370 nan 8.230 nan 0.000 0.433 68 T N -1.376 113.196 114.554 0.031 0.000 2.852 68 T HA -0.127 4.223 4.350 0.000 0.000 0.256 68 T C 1.909 176.625 174.700 0.027 0.000 1.038 68 T CA 0.947 63.067 62.100 0.034 0.000 1.141 68 T CB -0.289 68.613 68.868 0.057 0.000 0.869 68 T HN 0.297 nan 8.240 nan 0.000 0.439 69 R N 0.823 121.338 120.500 0.025 0.000 2.371 69 R HA -0.116 4.224 4.340 0.000 0.000 0.226 69 R C 1.202 177.487 176.300 -0.024 0.000 1.132 69 R CA 1.268 57.355 56.100 -0.022 0.000 1.027 69 R CB -0.094 30.138 30.300 -0.114 0.000 0.848 69 R HN 0.343 nan 8.270 nan 0.000 0.479 70 T N -0.752 113.795 114.554 -0.011 0.000 3.272 70 T HA 0.061 4.411 4.350 0.000 0.000 0.247 70 T C 1.244 175.941 174.700 -0.006 0.000 0.990 70 T CA -0.275 61.818 62.100 -0.013 0.000 1.213 70 T CB -0.163 68.698 68.868 -0.013 0.000 1.124 70 T HN -0.023 nan 8.240 nan 0.000 0.401 71 L N 1.949 123.171 121.223 -0.001 0.000 2.211 71 L HA -0.124 4.216 4.340 0.000 0.000 0.216 71 L C 2.056 178.926 176.870 0.000 0.000 1.092 71 L CA 1.393 56.233 54.840 -0.000 0.000 0.767 71 L CB -0.743 41.318 42.059 0.003 0.000 0.894 71 L HN 0.328 nan 8.230 nan 0.000 0.437 72 I N -1.472 119.100 120.570 0.002 0.000 2.235 72 I HA -0.171 3.999 4.170 0.000 0.000 0.241 72 I C 2.610 178.725 176.117 -0.002 0.000 1.085 72 I CA 1.238 62.540 61.300 0.002 0.000 1.378 72 I CB -1.682 36.322 38.000 0.007 0.000 1.076 72 I HN 0.219 nan 8.210 nan 0.000 0.415 73 A N 2.121 124.938 122.820 -0.006 0.000 1.863 73 A HA -0.304 4.016 4.320 0.000 0.000 0.218 73 A C 2.080 179.657 177.584 -0.012 0.000 1.233 73 A CA 2.550 54.581 52.037 -0.011 0.000 0.655 73 A CB -1.286 17.704 19.000 -0.016 0.000 0.839 73 A HN 0.511 nan 8.150 nan 0.000 0.454 74 N N 0.209 118.901 118.700 -0.012 0.000 2.133 74 N HA -0.243 4.497 4.740 0.000 0.000 0.193 74 N C 1.870 177.375 175.510 -0.009 0.000 1.012 74 N CA 1.751 54.793 53.050 -0.013 0.000 0.871 74 N CB -0.509 37.971 38.487 -0.011 0.000 1.011 74 N HN 0.590 nan 8.380 nan 0.000 0.435 75 A N 1.025 123.842 122.820 -0.005 0.000 1.873 75 A HA -0.052 4.268 4.320 0.000 0.000 0.215 75 A C 2.614 180.197 177.584 -0.002 0.000 1.186 75 A CA 1.191 53.227 52.037 -0.001 0.000 0.616 75 A CB -0.731 18.269 19.000 0.000 0.000 0.823 75 A HN 0.095 nan 8.150 nan 0.000 0.442 76 V N 0.395 120.307 119.914 -0.004 0.000 2.220 76 V HA -0.286 3.834 4.120 0.000 0.000 0.246 76 V C 2.398 178.488 176.094 -0.007 0.000 1.049 76 V CA 2.474 64.771 62.300 -0.005 0.000 1.003 76 V CB -0.813 31.006 31.823 -0.006 0.000 0.634 76 V HN 0.469 nan 8.190 nan 0.000 0.444 77 K N 1.186 121.578 120.400 -0.014 0.000 2.360 77 K HA -0.082 4.238 4.320 0.000 0.000 0.201 77 K C 1.973 178.562 176.600 -0.018 0.000 1.046 77 K CA 1.144 57.418 56.287 -0.022 0.000 0.940 77 K CB -1.163 31.318 32.500 -0.032 0.000 0.748 77 K HN 0.545 nan 8.250 nan 0.000 0.465 78 G N 0.510 109.307 108.800 -0.006 0.000 2.404 78 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 78 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 78 G C 1.307 176.219 174.900 0.020 0.000 1.174 78 G CA 0.988 46.093 45.100 0.008 0.000 0.780 78 G HN 0.283 nan 8.290 nan 0.000 0.537 79 V N -0.133 119.788 119.914 0.013 0.000 3.630 79 V HA 0.274 4.394 4.120 0.000 0.000 0.273 79 V C 0.786 176.889 176.094 0.016 0.000 1.248 79 V CA 0.805 63.115 62.300 0.016 0.000 1.170 79 V CB -0.528 31.301 31.823 0.010 0.000 0.899 79 V HN 0.351 nan 8.190 nan 0.000 0.457 80 S N -0.301 115.404 115.700 0.008 0.000 2.204 80 S HA 0.437 4.907 4.470 0.000 0.000 0.178 80 S C -0.248 174.343 174.600 -0.015 0.000 1.493 80 S CA -0.468 57.732 58.200 0.000 0.000 1.266 80 S CB -0.350 62.844 63.200 -0.009 0.000 1.232 80 S HN 0.619 nan 8.310 nan 0.000 0.406 81 E N 0.417 120.623 120.200 0.010 0.000 3.730 81 E HA -0.155 4.195 4.350 0.000 0.000 0.210 81 E C 0.155 176.655 176.600 -0.167 0.000 2.009 81 E CA 0.704 57.084 56.400 -0.034 0.000 0.925 81 E CB -1.147 28.518 29.700 -0.059 0.000 0.994 81 E HN 0.938 nan 8.360 nan 0.000 0.339 82 G N 2.151 110.864 108.800 -0.146 0.000 4.379 82 G HA2 0.387 4.347 3.960 0.000 0.000 0.243 82 G HA3 0.387 4.347 3.960 0.000 0.000 0.243 82 G C -0.303 174.549 174.900 -0.080 0.000 1.009 82 G CA -0.206 44.793 45.100 -0.169 0.000 0.646 82 G HN 0.426 nan 8.290 nan 0.000 0.475 83 Y N -0.626 119.656 120.300 -0.030 0.000 2.893 83 Y HA 0.680 5.230 4.550 0.000 0.000 0.195 83 Y C 1.695 177.573 175.900 -0.037 0.000 0.964 83 Y CA 0.286 58.364 58.100 -0.037 0.000 1.596 83 Y CB -0.279 38.156 38.460 -0.042 0.000 1.247 83 Y HN 0.304 nan 8.280 nan 0.000 0.464 84 S N -0.070 115.783 115.700 0.256 0.000 4.153 84 S HA -0.321 4.149 4.470 0.000 0.000 0.624 84 S C -0.045 174.652 174.600 0.161 0.000 1.874 84 S CA 1.060 59.344 58.200 0.139 0.000 4.240 84 S CB -1.576 61.613 63.200 -0.018 0.000 0.203 84 S HN 0.908 nan 8.310 nan 0.000 0.467 85 K N 1.729 122.166 120.400 0.061 0.000 4.823 85 K HA -0.186 4.134 4.320 0.000 0.000 0.357 85 K C -0.984 175.669 176.600 0.089 0.000 1.055 85 K CA 1.116 57.433 56.287 0.049 0.000 1.110 85 K CB -1.259 31.282 32.500 0.069 0.000 1.617 85 K HN 0.539 nan 8.250 nan 0.000 0.424 86 E N 4.778 125.020 120.200 0.071 0.000 2.028 86 E HA 0.212 4.562 4.350 0.000 0.000 0.266 86 E C -0.343 176.364 176.600 0.178 0.000 0.962 86 E CA -0.582 55.883 56.400 0.109 0.000 0.784 86 E CB 0.621 30.367 29.700 0.077 0.000 1.114 86 E HN 0.387 nan 8.360 nan 0.000 0.414 87 L N 3.684 125.026 121.223 0.199 0.000 2.275 87 L HA 0.330 4.670 4.340 0.000 0.000 0.288 87 L C -0.113 176.860 176.870 0.172 0.000 1.046 87 L CA -0.868 54.114 54.840 0.237 0.000 0.805 87 L CB 1.300 43.493 42.059 0.224 0.000 1.193 87 L HN 0.388 nan 8.230 nan 0.000 0.426 88 L N 6.628 127.958 121.223 0.178 0.000 2.295 88 L HA 0.478 4.818 4.340 0.000 0.000 0.281 88 L C -0.200 176.743 176.870 0.122 0.000 1.018 88 L CA -0.383 54.527 54.840 0.116 0.000 0.841 88 L CB 1.419 43.523 42.059 0.076 0.000 1.218 88 L HN 0.576 nan 8.230 nan 0.000 0.424 89 I N 4.040 124.671 120.570 0.102 0.000 2.532 89 I HA 0.356 4.526 4.170 0.000 0.000 0.292 89 I C -0.269 175.878 176.117 0.050 0.000 1.014 89 I CA -0.334 61.037 61.300 0.118 0.000 1.340 89 I CB 0.985 39.055 38.000 0.115 0.000 1.422 89 I HN 0.533 nan 8.210 nan 0.000 0.528 90 K N 4.079 124.508 120.400 0.048 0.000 1.828 90 K HA 0.573 4.893 4.320 0.000 0.000 0.268 90 K C -0.192 176.383 176.600 -0.042 0.000 0.973 90 K CA -0.088 56.172 56.287 -0.044 0.000 1.093 90 K CB -0.263 32.150 32.500 -0.144 0.000 2.798 90 K HN 1.040 nan 8.250 nan 0.000 1.015 91 G N 1.497 110.220 108.800 -0.127 0.000 3.177 91 G HA2 -0.215 3.745 3.960 0.000 0.000 0.682 91 G HA3 -0.215 3.745 3.960 0.000 0.000 0.682 91 G C 0.818 175.651 174.900 -0.112 0.000 1.002 91 G CA 0.225 45.171 45.100 -0.257 0.000 0.910 91 G HN 0.453 nan 8.290 nan 0.000 0.538 92 I N 2.673 123.193 120.570 -0.084 0.000 2.811 92 I HA -0.280 3.890 4.170 0.000 0.000 0.177 92 I C 2.982 179.153 176.117 0.090 0.000 0.903 92 I CA 2.153 63.453 61.300 0.001 0.000 1.250 92 I CB -0.727 37.271 38.000 -0.002 0.000 0.979 92 I HN 0.768 nan 8.210 nan 0.000 0.372 93 G N -0.226 108.661 108.800 0.146 0.000 2.601 93 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 93 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 93 G C 0.190 175.225 174.900 0.226 0.000 1.132 93 G CA 0.297 45.499 45.100 0.171 0.000 0.761 93 G HN 0.250 nan 8.290 nan 0.000 0.550 94 Y N 0.895 121.173 120.300 -0.038 0.000 2.539 94 Y HA 0.504 5.054 4.550 0.000 0.000 0.352 94 Y C 0.816 176.695 175.900 -0.035 0.000 1.004 94 Y CA -1.247 56.825 58.100 -0.047 0.000 1.278 94 Y CB 0.322 38.752 38.460 -0.049 0.000 1.136 94 Y HN 0.309 nan 8.280 nan 0.000 0.528 95 R N 1.258 121.782 120.500 0.041 0.000 2.855 95 R HA 1.005 5.345 4.340 0.000 0.000 0.266 95 R C -1.765 174.522 176.300 -0.022 0.000 1.034 95 R CA -1.205 54.907 56.100 0.019 0.000 0.944 95 R CB 1.158 31.465 30.300 0.011 0.000 1.219 95 R HN 0.430 nan 8.270 nan 0.000 0.474 96 A N 0.696 123.507 122.820 -0.015 0.000 2.587 96 A HA 0.924 5.244 4.320 0.000 0.000 0.293 96 A C -1.484 176.083 177.584 -0.028 0.000 1.087 96 A CA -0.835 51.181 52.037 -0.034 0.000 0.692 96 A CB 1.804 20.785 19.000 -0.031 0.000 1.291 96 A HN 0.983 nan 8.150 nan 0.000 0.407 97 R N 1.429 121.902 120.500 -0.044 0.000 2.644 97 R HA 0.402 4.742 4.340 0.000 0.000 0.257 97 R C -2.219 174.048 176.300 -0.055 0.000 1.082 97 R CA -0.711 55.367 56.100 -0.036 0.000 0.927 97 R CB 0.327 30.612 30.300 -0.026 0.000 1.258 97 R HN 0.995 nan 8.270 nan 0.000 0.459 98 L N 1.813 123.009 121.223 -0.044 0.000 2.506 98 L HA 0.193 4.533 4.340 0.000 0.000 0.281 98 L C -0.350 176.491 176.870 -0.049 0.000 1.228 98 L CA 0.657 55.464 54.840 -0.055 0.000 0.850 98 L CB 0.736 42.785 42.059 -0.016 0.000 1.110 98 L HN 0.478 nan 8.230 nan 0.000 0.496 99 V N 5.411 125.289 119.914 -0.060 0.000 2.575 99 V HA 0.679 4.799 4.120 0.000 0.000 0.281 99 V C 0.496 176.571 176.094 -0.032 0.000 1.087 99 V CA 0.323 62.596 62.300 -0.045 0.000 1.193 99 V CB -0.544 31.244 31.823 -0.058 0.000 1.426 99 V HN 1.255 nan 8.190 nan 0.000 0.623 100 G N 1.897 110.689 108.800 -0.014 0.000 2.418 100 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 100 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 100 G C 0.395 175.310 174.900 0.025 0.000 1.202 100 G CA 0.187 45.289 45.100 0.003 0.000 1.061 100 G HN 0.372 nan 8.290 nan 0.000 0.563 101 R N 0.683 121.209 120.500 0.044 0.000 2.236 101 R HA 0.464 4.804 4.340 0.000 0.000 0.208 101 R C 1.365 177.758 176.300 0.156 0.000 1.036 101 R CA 1.258 57.416 56.100 0.095 0.000 1.001 101 R CB -0.335 30.012 30.300 0.078 0.000 0.896 101 R HN 0.955 nan 8.270 nan 0.000 0.464 102 A N 1.022 123.868 122.820 0.043 0.000 2.305 102 A HA 0.358 4.678 4.320 0.000 0.000 0.322 102 A C -0.909 176.515 177.584 -0.268 0.000 1.187 102 A CA -0.636 51.356 52.037 -0.075 0.000 0.825 102 A CB 0.885 19.854 19.000 -0.053 0.000 1.164 102 A HN 0.222 nan 8.150 nan 0.000 0.498 103 L N 1.593 122.413 121.223 -0.671 0.000 2.305 103 L HA 0.483 4.823 4.340 0.000 0.000 0.281 103 L C 0.227 176.884 176.870 -0.356 0.000 1.085 103 L CA 0.312 54.792 54.840 -0.601 0.000 0.813 103 L CB 0.808 42.258 42.059 -1.015 0.000 1.157 103 L HN 0.792 nan 8.230 nan 0.000 0.436 104 E N 5.242 125.309 120.200 -0.220 0.000 2.244 104 E HA 0.615 4.965 4.350 0.000 0.000 0.266 104 E C -1.442 175.079 176.600 -0.130 0.000 0.914 104 E CA -0.799 55.506 56.400 -0.158 0.000 0.794 104 E CB 1.465 31.090 29.700 -0.124 0.000 1.210 104 E HN 0.753 nan 8.360 nan 0.000 0.414 105 L N 0.797 121.950 121.223 -0.116 0.000 2.392 105 L HA 0.337 4.677 4.340 0.000 0.000 0.262 105 L C -0.332 176.460 176.870 -0.132 0.000 1.498 105 L CA -1.014 53.764 54.840 -0.103 0.000 0.820 105 L CB 0.578 42.590 42.059 -0.079 0.000 0.990 105 L HN 0.394 nan 8.230 nan 0.000 0.520 106 T N 0.045 114.516 114.554 -0.138 0.000 2.734 106 T HA 0.365 4.715 4.350 0.000 0.000 0.269 106 T C 0.318 174.856 174.700 -0.270 0.000 0.964 106 T CA 0.229 62.226 62.100 -0.172 0.000 1.226 106 T CB 0.227 69.016 68.868 -0.132 0.000 0.910 106 T HN 0.959 nan 8.240 nan 0.000 0.534 107 V N 0.476 120.130 119.914 -0.435 0.000 2.614 107 V HA 0.770 4.890 4.120 0.000 0.000 0.281 107 V C 0.683 175.946 176.094 -1.385 0.000 1.031 107 V CA -0.141 61.611 62.300 -0.913 0.000 0.899 107 V CB 0.533 31.946 31.823 -0.683 0.000 1.037 107 V HN 1.294 nan 8.190 nan 0.000 0.456 108 G N 4.596 112.593 108.800 -1.338 0.000 5.064 108 G HA2 -0.212 3.748 3.960 0.000 0.000 0.277 108 G HA3 -0.212 3.748 3.960 0.000 0.000 0.277 108 G C -0.189 174.505 174.900 -0.345 0.000 1.580 108 G CA 0.237 44.869 45.100 -0.780 0.000 1.109 108 G HN 1.241 nan 8.290 nan 0.000 0.695 109 F N 3.052 122.951 119.950 -0.086 0.000 2.629 109 F HA 0.393 4.920 4.527 0.000 0.000 0.369 109 F C 1.862 177.658 175.800 -0.006 0.000 1.125 109 F CA 0.006 58.000 58.000 -0.011 0.000 1.330 109 F CB 0.472 39.488 39.000 0.025 0.000 1.071 109 F HN 0.527 nan 8.300 nan 0.000 0.595 110 S N 0.776 116.600 115.700 0.207 0.000 3.120 110 S HA 0.080 4.550 4.470 0.000 0.000 0.259 110 S C -0.379 174.344 174.600 0.204 0.000 1.191 110 S CA -0.035 58.243 58.200 0.131 0.000 1.257 110 S CB -1.296 61.961 63.200 0.094 0.000 0.964 110 S HN 0.741 nan 8.310 nan 0.000 0.473 111 H N 0.987 120.106 119.070 0.082 0.000 3.026 111 H HA 0.475 5.031 4.556 0.000 0.000 0.352 111 H C -3.033 172.326 175.328 0.052 0.000 1.090 111 H CA -1.249 54.837 56.048 0.063 0.000 1.268 111 H CB 1.941 31.746 29.762 0.071 0.000 1.816 111 H HN 0.100 nan 8.280 nan 0.000 0.518 112 P HA 0.197 nan 4.420 nan 0.000 0.279 112 P C -0.915 176.177 177.300 -0.347 0.000 1.239 112 P CA -0.474 62.458 63.100 -0.281 0.000 0.789 112 P CB 1.757 33.316 31.700 -0.234 0.000 0.933 113 V N 3.747 123.560 119.914 -0.169 0.000 2.370 113 V HA 0.162 4.282 4.120 0.000 0.000 0.283 113 V C 0.480 176.506 176.094 -0.114 0.000 1.023 113 V CA -0.639 61.596 62.300 -0.107 0.000 0.857 113 V CB 1.731 33.551 31.823 -0.005 0.000 0.985 113 V HN 0.271 nan 8.190 nan 0.000 0.443 114 V N 6.239 126.092 119.914 -0.101 0.000 2.259 114 V HA 0.245 4.365 4.120 0.000 0.000 0.267 114 V C 0.069 176.118 176.094 -0.075 0.000 1.051 114 V CA -0.387 61.856 62.300 -0.096 0.000 0.830 114 V CB 1.210 32.988 31.823 -0.075 0.000 1.080 114 V HN 0.645 nan 8.190 nan 0.000 0.467 115 V N 4.400 124.244 119.914 -0.117 0.000 2.406 115 V HA 0.329 4.449 4.120 0.000 0.000 0.272 115 V C 0.603 176.649 176.094 -0.079 0.000 1.043 115 V CA -0.606 61.642 62.300 -0.086 0.000 0.915 115 V CB 1.223 32.983 31.823 -0.105 0.000 0.988 115 V HN 0.687 nan 8.190 nan 0.000 0.466 116 E N 6.602 126.829 120.200 0.045 0.000 2.392 116 E HA 0.255 4.605 4.350 0.000 0.000 0.256 116 E C -2.281 174.518 176.600 0.332 0.000 1.145 116 E CA -1.843 54.631 56.400 0.123 0.000 0.929 116 E CB 0.764 30.517 29.700 0.088 0.000 0.998 116 E HN 0.433 nan 8.360 nan 0.000 0.442 117 P HA 0.261 nan 4.420 nan 0.000 0.285 117 P C -2.457 174.888 177.300 0.074 0.000 1.448 117 P CA -1.507 61.761 63.100 0.281 0.000 0.953 117 P CB 0.623 32.483 31.700 0.266 0.000 1.175 118 P HA 0.068 nan 4.420 nan 0.000 0.270 118 P C 0.250 177.528 177.300 -0.036 0.000 1.223 118 P CA -0.050 63.053 63.100 0.005 0.000 0.785 118 P CB 1.063 32.766 31.700 0.005 0.000 0.923 119 E N 0.340 120.526 120.200 -0.023 0.000 2.492 119 E HA 0.031 4.381 4.350 0.000 0.000 0.266 119 E C 1.016 177.582 176.600 -0.057 0.000 1.047 119 E CA 0.840 57.221 56.400 -0.033 0.000 0.968 119 E CB -0.438 29.251 29.700 -0.019 0.000 0.960 119 E HN 0.789 nan 8.360 nan 0.000 0.452 120 G N 3.580 112.343 108.800 -0.063 0.000 2.233 120 G HA2 -0.217 3.743 3.960 0.000 0.000 0.270 120 G HA3 -0.217 3.743 3.960 0.000 0.000 0.270 120 G C -0.044 174.780 174.900 -0.126 0.000 1.011 120 G CA 0.493 45.548 45.100 -0.076 0.000 0.762 120 G HN 0.363 nan 8.290 nan 0.000 0.511 121 I N -0.004 120.462 120.570 -0.174 0.000 2.582 121 I HA 0.589 4.759 4.170 0.000 0.000 0.292 121 I C -0.148 175.737 176.117 -0.388 0.000 1.066 121 I CA -0.401 60.718 61.300 -0.300 0.000 1.053 121 I CB 2.151 39.940 38.000 -0.350 0.000 1.241 121 I HN -0.023 nan 8.210 nan 0.000 0.421 122 T N 5.880 120.153 114.554 -0.468 0.000 3.143 122 T HA 0.476 4.826 4.350 0.000 0.000 0.312 122 T C -0.603 173.880 174.700 -0.362 0.000 0.986 122 T CA -0.386 61.490 62.100 -0.373 0.000 1.024 122 T CB 0.680 69.420 68.868 -0.214 0.000 1.030 122 T HN 0.090 nan 8.240 nan 0.000 0.448 123 F N 2.074 121.995 119.950 -0.048 0.000 2.467 123 F HA 0.315 4.842 4.527 0.000 0.000 0.362 123 F C 1.173 176.958 175.800 -0.025 0.000 1.090 123 F CA -0.907 57.077 58.000 -0.027 0.000 1.202 123 F CB 0.322 39.318 39.000 -0.006 0.000 1.113 123 F HN 0.412 nan 8.300 nan 0.000 0.541 124 E N 2.523 122.808 120.200 0.142 0.000 2.180 124 E HA 0.303 4.653 4.350 0.000 0.000 0.283 124 E C -0.749 175.915 176.600 0.106 0.000 1.061 124 E CA -0.417 56.038 56.400 0.092 0.000 0.861 124 E CB 1.405 31.150 29.700 0.075 0.000 1.056 124 E HN 0.372 nan 8.360 nan 0.000 0.407 125 V N 5.656 125.618 119.914 0.079 0.000 2.205 125 V HA 0.156 4.276 4.120 0.000 0.000 0.263 125 V C -1.898 174.221 176.094 0.040 0.000 1.138 125 V CA -1.156 61.178 62.300 0.057 0.000 1.059 125 V CB -0.314 31.532 31.823 0.038 0.000 1.232 125 V HN 0.579 nan 8.190 nan 0.000 0.469 126 P HA 0.129 nan 4.420 nan 0.000 0.341 126 P C 0.464 177.779 177.300 0.026 0.000 1.407 126 P CA -0.437 62.684 63.100 0.034 0.000 0.837 126 P CB 0.150 31.873 31.700 0.039 0.000 2.024 127 E N 0.821 121.035 120.200 0.023 0.000 2.485 127 E HA -0.102 4.248 4.350 0.000 0.000 0.266 127 E C -1.718 174.893 176.600 0.017 0.000 1.137 127 E CA -0.477 55.933 56.400 0.017 0.000 1.010 127 E CB -1.238 28.471 29.700 0.015 0.000 0.986 127 E HN 0.236 nan 8.360 nan 0.000 0.460 128 P HA -0.161 nan 4.420 nan 0.000 0.215 128 P C 0.986 178.298 177.300 0.020 0.000 1.157 128 P CA 1.947 65.053 63.100 0.011 0.000 0.868 128 P CB -0.352 31.352 31.700 0.007 0.000 0.788 129 T N -2.579 111.988 114.554 0.022 0.000 3.418 129 T HA 0.342 4.692 4.350 0.000 0.000 0.239 129 T C 0.377 175.097 174.700 0.033 0.000 0.905 129 T CA -0.464 61.653 62.100 0.028 0.000 0.929 129 T CB -0.685 68.193 68.868 0.017 0.000 1.121 129 T HN 0.078 nan 8.240 nan 0.000 0.608 130 R N 0.125 120.650 120.500 0.041 0.000 2.868 130 R HA 0.487 4.827 4.340 0.000 0.000 0.262 130 R C -2.461 173.877 176.300 0.064 0.000 1.163 130 R CA -0.411 55.721 56.100 0.054 0.000 1.105 130 R CB 1.649 31.975 30.300 0.043 0.000 1.270 130 R HN 0.218 nan 8.270 nan 0.000 0.437 131 V N 5.165 125.130 119.914 0.086 0.000 2.711 131 V HA 0.560 4.680 4.120 0.000 0.000 0.304 131 V C -0.776 175.396 176.094 0.131 0.000 1.097 131 V CA -0.754 61.606 62.300 0.101 0.000 0.906 131 V CB 2.057 33.935 31.823 0.093 0.000 1.015 131 V HN 0.811 nan 8.190 nan 0.000 0.427 132 R N 3.388 123.967 120.500 0.132 0.000 2.912 132 R HA 0.982 5.322 4.340 0.000 0.000 0.262 132 R C -1.822 174.560 176.300 0.136 0.000 1.057 132 R CA -0.877 55.305 56.100 0.138 0.000 0.981 132 R CB 2.353 32.726 30.300 0.121 0.000 1.201 132 R HN 0.310 nan 8.270 nan 0.000 0.484 133 V N 0.701 120.679 119.914 0.107 0.000 2.709 133 V HA 0.311 4.431 4.120 0.000 0.000 0.308 133 V C -0.406 175.644 176.094 -0.074 0.000 1.062 133 V CA -0.971 61.332 62.300 0.005 0.000 0.901 133 V CB 2.306 34.098 31.823 -0.052 0.000 1.003 133 V HN 0.888 nan 8.190 nan 0.000 0.425 134 S N 2.329 117.846 115.700 -0.305 0.000 2.528 134 S HA 0.707 5.177 4.470 0.000 0.000 0.277 134 S C 0.351 174.678 174.600 -0.454 0.000 1.297 134 S CA -0.048 57.707 58.200 -0.742 0.000 1.052 134 S CB 1.155 63.856 63.200 -0.833 0.000 0.917 134 S HN 1.222 nan 8.310 nan 0.000 0.492 135 G N 0.894 109.518 108.800 -0.293 0.000 2.759 135 G HA2 0.476 4.436 3.960 0.000 0.000 0.297 135 G HA3 0.476 4.436 3.960 0.000 0.000 0.297 135 G C -0.020 174.939 174.900 0.098 0.000 1.434 135 G CA -0.883 44.180 45.100 -0.062 0.000 0.980 135 G HN 0.556 nan 8.290 nan 0.000 0.531 136 I N -0.900 119.688 120.570 0.031 0.000 3.419 136 I HA 0.221 4.391 4.170 0.000 0.000 0.286 136 I C 0.866 177.007 176.117 0.040 0.000 1.268 136 I CA -0.093 61.241 61.300 0.057 0.000 1.414 136 I CB -0.262 37.748 38.000 0.018 0.000 1.074 136 I HN 0.436 nan 8.210 nan 0.000 0.457 137 D N 1.107 121.522 120.400 0.025 0.000 2.357 137 D HA 0.121 4.761 4.640 0.000 0.000 0.284 137 D C 1.152 177.463 176.300 0.019 0.000 1.184 137 D CA 0.410 54.418 54.000 0.014 0.000 0.973 137 D CB 0.915 41.716 40.800 0.002 0.000 0.945 137 D HN 0.057 nan 8.370 nan 0.000 0.279 138 K N -1.534 118.873 120.400 0.012 0.000 1.705 138 K HA -0.026 4.294 4.320 0.000 0.000 0.115 138 K C 1.102 177.702 176.600 -0.000 0.000 2.452 138 K CA 0.152 56.442 56.287 0.006 0.000 1.135 138 K CB -0.694 31.805 32.500 -0.003 0.000 2.729 138 K HN 0.011 nan 8.250 nan 0.000 0.376 139 Q N 1.491 121.292 119.800 0.001 0.000 2.163 139 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 139 Q C 1.071 177.074 176.000 0.005 0.000 0.954 139 Q CA 1.362 57.166 55.803 0.002 0.000 0.851 139 Q CB 0.240 28.979 28.738 0.003 0.000 0.928 139 Q HN 0.267 nan 8.270 nan 0.000 0.459 140 K N -0.124 120.278 120.400 0.002 0.000 2.280 140 K HA -0.061 4.259 4.320 0.000 0.000 0.202 140 K C 2.050 178.649 176.600 -0.001 0.000 1.047 140 K CA 0.908 57.194 56.287 -0.000 0.000 0.942 140 K CB 0.276 32.770 32.500 -0.011 0.000 0.739 140 K HN 0.048 nan 8.250 nan 0.000 0.457 141 V N 0.242 120.157 119.914 0.001 0.000 2.278 141 V HA -0.093 4.027 4.120 0.000 0.000 0.238 141 V C 2.347 178.448 176.094 0.011 0.000 1.039 141 V CA 2.033 64.336 62.300 0.004 0.000 1.017 141 V CB -0.938 30.895 31.823 0.017 0.000 0.657 141 V HN 0.406 nan 8.190 nan 0.000 0.462 142 G N -0.700 108.099 108.800 -0.003 0.000 2.562 142 G HA2 -0.308 3.652 3.960 0.000 0.000 0.223 142 G HA3 -0.308 3.652 3.960 0.000 0.000 0.223 142 G C 1.499 176.420 174.900 0.034 0.000 1.102 142 G CA 0.977 46.070 45.100 -0.012 0.000 0.742 142 G HN 0.443 nan 8.290 nan 0.000 0.587 143 Q N -0.065 119.758 119.800 0.038 0.000 1.916 143 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 143 Q C 3.058 179.107 176.000 0.081 0.000 0.983 143 Q CA 1.503 57.340 55.803 0.056 0.000 0.846 143 Q CB -0.920 27.842 28.738 0.039 0.000 0.909 143 Q HN 0.365 nan 8.270 nan 0.000 0.427 144 V N 1.574 121.532 119.914 0.073 0.000 2.660 144 V HA -0.262 3.858 4.120 0.000 0.000 0.257 144 V C 2.351 178.534 176.094 0.147 0.000 1.088 144 V CA 1.557 63.921 62.300 0.107 0.000 1.106 144 V CB -1.375 30.502 31.823 0.090 0.000 0.686 144 V HN 0.323 nan 8.190 nan 0.000 0.481 145 A N 0.350 123.254 122.820 0.140 0.000 1.877 145 A HA -0.057 4.263 4.320 0.000 0.000 0.216 145 A C 2.398 180.160 177.584 0.298 0.000 1.186 145 A CA 2.109 54.270 52.037 0.207 0.000 0.620 145 A CB -0.639 18.435 19.000 0.123 0.000 0.822 145 A HN 0.603 nan 8.150 nan 0.000 0.443 146 A N -0.285 122.687 122.820 0.253 0.000 2.021 146 A HA -0.042 4.278 4.320 0.000 0.000 0.216 146 A C 1.716 179.375 177.584 0.125 0.000 1.163 146 A CA 1.026 53.192 52.037 0.214 0.000 0.676 146 A CB -0.704 18.414 19.000 0.198 0.000 0.818 146 A HN 0.686 nan 8.150 nan 0.000 0.453 147 N N -0.153 118.620 118.700 0.121 0.000 2.430 147 N HA -0.108 4.632 4.740 0.000 0.000 0.186 147 N C 1.083 176.656 175.510 0.104 0.000 1.032 147 N CA 0.840 53.950 53.050 0.100 0.000 0.893 147 N CB -0.029 38.519 38.487 0.103 0.000 0.957 147 N HN 0.365 nan 8.380 nan 0.000 0.442 148 I N 0.309 120.953 120.570 0.123 0.000 2.899 148 I HA -0.056 4.114 4.170 0.000 0.000 0.257 148 I C 2.276 178.440 176.117 0.078 0.000 1.115 148 I CA 0.538 61.904 61.300 0.110 0.000 1.451 148 I CB -0.923 37.162 38.000 0.142 0.000 1.251 148 I HN 0.026 nan 8.210 nan 0.000 0.456 149 R N 1.627 122.163 120.500 0.060 0.000 2.170 149 R HA -0.184 4.156 4.340 0.000 0.000 0.242 149 R C 2.114 178.403 176.300 -0.019 0.000 1.145 149 R CA 1.641 57.719 56.100 -0.037 0.000 0.984 149 R CB 0.004 30.195 30.300 -0.183 0.000 0.869 149 R HN 0.333 nan 8.270 nan 0.000 0.455 150 A N 1.168 124.004 122.820 0.027 0.000 1.898 150 A HA -0.087 4.233 4.320 0.000 0.000 0.216 150 A C 1.976 179.610 177.584 0.082 0.000 1.181 150 A CA 0.988 53.049 52.037 0.041 0.000 0.620 150 A CB -0.300 18.729 19.000 0.049 0.000 0.819 150 A HN 0.286 nan 8.150 nan 0.000 0.442 151 I N -1.164 119.468 120.570 0.102 0.000 2.381 151 I HA -0.166 4.004 4.170 0.000 0.000 0.255 151 I C 1.137 177.411 176.117 0.262 0.000 1.140 151 I CA 1.555 62.958 61.300 0.173 0.000 1.404 151 I CB -0.957 37.126 38.000 0.138 0.000 1.075 151 I HN 0.437 nan 8.210 nan 0.000 0.433 152 R N 1.432 122.023 120.500 0.151 0.000 3.154 152 R HA 0.099 4.439 4.340 0.000 0.000 0.260 152 R C -0.090 176.234 176.300 0.040 0.000 1.515 152 R CA -0.473 55.708 56.100 0.135 0.000 0.997 152 R CB 0.481 30.814 30.300 0.055 0.000 1.437 152 R HN 0.009 nan 8.270 nan 0.000 0.398 153 K N 4.584 124.991 120.400 0.012 0.000 2.229 153 K HA 0.262 4.582 4.320 0.000 0.000 0.250 153 K C -2.034 174.488 176.600 -0.129 0.000 1.016 153 K CA -0.525 55.708 56.287 -0.090 0.000 0.866 153 K CB 0.206 32.662 32.500 -0.073 0.000 1.028 153 K HN 0.363 nan 8.250 nan 0.000 0.514 154 P HA 0.083 nan 4.420 nan 0.000 0.250 154 P C 0.218 177.433 177.300 -0.141 0.000 1.202 154 P CA 0.044 62.964 63.100 -0.300 0.000 0.722 154 P CB -0.169 30.987 31.700 -0.908 0.000 1.432 155 S N -0.273 115.337 115.700 -0.149 0.000 2.641 155 S HA -0.277 4.193 4.470 0.000 0.000 0.360 155 S C 1.176 175.740 174.600 -0.060 0.000 1.255 155 S CA 0.967 59.111 58.200 -0.093 0.000 1.048 155 S CB -2.028 61.118 63.200 -0.089 0.000 1.021 155 S HN 0.751 nan 8.310 nan 0.000 0.727 156 A N 0.483 123.289 122.820 -0.023 0.000 3.377 156 A HA 0.132 4.452 4.320 0.000 0.000 0.273 156 A C 0.576 178.198 177.584 0.064 0.000 2.138 156 A CA 0.404 52.454 52.037 0.021 0.000 1.508 156 A CB -1.504 17.505 19.000 0.015 0.000 0.806 156 A HN 0.800 nan 8.150 nan 0.000 0.576 157 Y N 1.000 121.219 120.300 -0.134 0.000 2.935 157 Y HA -0.314 4.236 4.550 0.000 0.000 0.218 157 Y C 0.252 176.093 175.900 -0.097 0.000 1.121 157 Y CA 1.522 59.519 58.100 -0.173 0.000 1.022 157 Y CB -2.150 36.271 38.460 -0.066 0.000 1.179 157 Y HN 0.907 nan 8.280 nan 0.000 0.541 158 H N -0.661 118.386 119.070 -0.038 0.000 4.237 158 H HA -0.034 4.522 4.556 0.000 0.000 0.290 158 H C 0.417 175.720 175.328 -0.041 0.000 0.689 158 H CA 1.021 57.029 56.048 -0.066 0.000 0.817 158 H CB -0.763 28.899 29.762 -0.167 0.000 1.217 158 H HN 0.661 nan 8.280 nan 0.000 0.320 159 E N 1.738 121.996 120.200 0.097 0.000 0.490 159 E HA 0.173 4.523 4.350 0.000 0.000 0.132 159 E C -0.194 176.370 176.600 -0.061 0.000 2.496 159 E CA 0.213 56.606 56.400 -0.012 0.000 1.476 159 E CB -0.008 29.667 29.700 -0.041 0.000 0.581 159 E HN 0.326 nan 8.360 nan 0.000 0.891 160 K N 0.257 120.536 120.400 -0.202 0.000 3.063 160 K HA 0.633 4.953 4.320 0.000 0.000 0.353 160 K C -0.075 176.520 176.600 -0.008 0.000 1.008 160 K CA 0.368 56.462 56.287 -0.321 0.000 1.228 160 K CB -0.378 31.522 32.500 -0.999 0.000 1.165 160 K HN 0.734 nan 8.250 nan 0.000 0.495 161 G N 0.402 109.199 108.800 -0.005 0.000 3.055 161 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 161 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 161 G C -0.609 174.450 174.900 0.264 0.000 1.087 161 G CA -0.440 44.719 45.100 0.098 0.000 0.779 161 G HN 0.682 nan 8.290 nan 0.000 0.599 162 I N 1.064 121.706 120.570 0.120 0.000 2.297 162 I HA 0.722 4.892 4.170 0.000 0.000 0.291 162 I C -0.159 176.016 176.117 0.097 0.000 1.033 162 I CA -1.088 60.321 61.300 0.181 0.000 1.253 162 I CB 0.459 38.522 38.000 0.104 0.000 1.396 162 I HN 0.385 nan 8.210 nan 0.000 0.476 163 Y N 5.139 125.408 120.300 -0.052 0.000 2.564 163 Y HA 0.422 4.972 4.550 0.000 0.000 0.347 163 Y C 0.644 176.544 175.900 0.000 0.000 1.284 163 Y CA -0.710 57.331 58.100 -0.098 0.000 1.449 163 Y CB 0.166 38.609 38.460 -0.028 0.000 1.606 163 Y HN 0.470 nan 8.280 nan 0.000 0.594 164 Y N -1.497 118.948 120.300 0.241 0.000 2.583 164 Y HA 0.500 5.050 4.550 0.000 0.000 0.270 164 Y C 0.883 176.854 175.900 0.118 0.000 1.113 164 Y CA 0.118 58.300 58.100 0.138 0.000 1.307 164 Y CB 0.569 39.089 38.460 0.100 0.000 1.369 164 Y HN 0.466 nan 8.280 nan 0.000 0.506 165 A N 0.479 123.493 122.820 0.324 0.000 2.204 165 A HA 0.303 4.623 4.320 0.000 0.000 0.226 165 A C -0.106 177.585 177.584 0.177 0.000 2.847 165 A CA 0.176 52.321 52.037 0.181 0.000 1.847 165 A CB -1.180 17.896 19.000 0.127 0.000 0.273 165 A HN 0.343 nan 8.150 nan 0.000 0.765 166 G N -0.380 108.567 108.800 0.245 0.000 2.511 166 G HA2 0.581 4.541 3.960 0.000 0.000 0.316 166 G HA3 0.581 4.541 3.960 0.000 0.000 0.316 166 G C -0.596 174.419 174.900 0.193 0.000 1.210 166 G CA -0.464 44.762 45.100 0.210 0.000 0.969 166 G HN 0.181 nan 8.290 nan 0.000 0.492 167 E N 1.510 121.798 120.200 0.147 0.000 2.229 167 E HA 0.348 4.698 4.350 0.000 0.000 0.283 167 E C -1.665 175.039 176.600 0.172 0.000 1.030 167 E CA -1.195 55.280 56.400 0.125 0.000 0.836 167 E CB 0.969 30.720 29.700 0.084 0.000 1.068 167 E HN 0.318 nan 8.360 nan 0.000 0.401 168 P HA 0.154 nan 4.420 nan 0.000 0.278 168 P C -0.792 176.654 177.300 0.243 0.000 1.238 168 P CA -0.518 62.755 63.100 0.289 0.000 0.794 168 P CB 1.122 33.023 31.700 0.336 0.000 0.955 169 V N 3.761 123.747 119.914 0.120 0.000 2.547 169 V HA 0.244 4.364 4.120 0.000 0.000 0.299 169 V C 1.535 177.474 176.094 -0.260 0.000 1.040 169 V CA -0.793 61.518 62.300 0.018 0.000 0.913 169 V CB 1.422 33.235 31.823 -0.017 0.000 0.992 169 V HN 0.672 nan 8.190 nan 0.000 0.449 170 R N 5.713 126.226 120.500 0.022 0.000 1.633 170 R HA 0.479 4.819 4.340 0.000 0.000 0.129 170 R C 0.287 176.463 176.300 -0.208 0.000 0.840 170 R CA 1.352 57.443 56.100 -0.015 0.000 1.694 170 R CB -1.043 29.331 30.300 0.124 0.000 0.620 170 R HN 1.383 nan 8.270 nan 0.000 0.667 171 L N 0.000 121.345 121.223 0.203 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502