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 1d1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCCQEAA IVGYCDAKYV WAATAGGVFQ SITPIEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRALV IVMGKEGVHG GTLNKKAYEL ALYLRRSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.432 177.584 -0.253 0.000 1.274 1 A CA 0.000 51.913 52.037 -0.207 0.000 0.836 1 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 2 G N -1.219 107.446 108.800 -0.226 0.000 2.335 2 G HA2 0.462 4.422 3.960 -0.000 0.000 0.316 2 G HA3 0.462 4.422 3.960 -0.000 0.000 0.316 2 G C 0.224 175.057 174.900 -0.112 0.000 1.129 2 G CA -0.527 44.499 45.100 -0.123 0.000 0.899 2 G HN 0.452 nan 8.290 nan 0.000 0.448 3 W N 0.837 122.262 121.300 0.210 0.000 2.770 3 W HA 0.072 4.732 4.660 -0.000 0.000 0.256 3 W C 2.429 179.112 176.519 0.273 0.000 1.291 3 W CA -0.034 57.525 57.345 0.356 0.000 1.396 3 W CB 0.395 30.113 29.460 0.429 0.000 1.114 3 W HN 0.588 nan 8.180 nan 0.000 0.637 4 Q N 0.608 120.608 119.800 0.334 0.000 2.291 4 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 4 Q C 2.252 178.335 176.000 0.139 0.000 0.970 4 Q CA 1.802 57.739 55.803 0.222 0.000 0.876 4 Q CB -0.353 28.476 28.738 0.151 0.000 0.935 4 Q HN 0.111 nan 8.270 nan 0.000 0.455 5 S N -1.224 114.512 115.700 0.059 0.000 2.356 5 S HA -0.171 4.298 4.470 -0.000 0.000 0.223 5 S C 1.533 176.093 174.600 -0.066 0.000 1.032 5 S CA 1.167 59.315 58.200 -0.086 0.000 1.005 5 S CB -0.409 62.628 63.200 -0.271 0.000 0.867 5 S HN 0.588 nan 8.310 nan 0.000 0.449 6 Y N 2.023 122.405 120.300 0.137 0.000 2.181 6 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 6 Y C 2.734 178.714 175.900 0.135 0.000 1.146 6 Y CA 1.307 59.502 58.100 0.159 0.000 1.164 6 Y CB -1.009 37.614 38.460 0.273 0.000 0.982 6 Y HN 0.341 nan 8.280 nan 0.000 0.515 7 V N -2.123 117.969 119.914 0.297 0.000 2.490 7 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 7 V C 1.670 177.842 176.094 0.130 0.000 1.061 7 V CA 2.186 64.608 62.300 0.203 0.000 1.064 7 V CB -0.481 31.457 31.823 0.192 0.000 0.670 7 V HN 0.200 nan 8.190 nan 0.000 0.461 8 D N 1.329 121.790 120.400 0.102 0.000 2.117 8 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 8 D C 1.997 178.324 176.300 0.045 0.000 0.982 8 D CA 1.591 55.624 54.000 0.055 0.000 0.828 8 D CB -0.421 40.395 40.800 0.027 0.000 0.967 8 D HN 0.493 nan 8.370 nan 0.000 0.464 9 N N 0.269 119.000 118.700 0.052 0.000 2.459 9 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 9 N C 1.816 177.363 175.510 0.061 0.000 1.046 9 N CA 0.173 53.248 53.050 0.042 0.000 0.904 9 N CB 0.031 38.537 38.487 0.030 0.000 0.964 9 N HN 0.276 nan 8.380 nan 0.000 0.444 10 L N -0.261 121.014 121.223 0.088 0.000 2.307 10 L HA 0.150 4.489 4.340 -0.000 0.000 0.211 10 L C 1.597 178.499 176.870 0.053 0.000 1.099 10 L CA 0.451 55.339 54.840 0.081 0.000 0.816 10 L CB -0.034 42.090 42.059 0.109 0.000 0.952 10 L HN 0.062 nan 8.230 nan 0.000 0.455 11 M N -1.696 117.931 119.600 0.044 0.000 2.561 11 M HA -0.030 4.449 4.480 -0.000 0.000 0.238 11 M C 1.997 178.303 176.300 0.010 0.000 1.131 11 M CA 0.358 55.671 55.300 0.021 0.000 1.046 11 M CB -1.035 31.576 32.600 0.017 0.000 1.532 11 M HN 0.323 nan 8.290 nan 0.000 0.497 12 C N 1.827 121.135 119.300 0.014 0.000 2.455 12 C HA -0.211 4.249 4.460 -0.000 0.000 0.281 12 C C 2.233 177.224 174.990 0.002 0.000 1.237 12 C CA 1.902 60.924 59.018 0.006 0.000 1.726 12 C CB -1.120 26.622 27.740 0.005 0.000 2.068 12 C HN 0.679 nan 8.230 nan 0.000 0.466 13 D N 0.294 120.698 120.400 0.006 0.000 2.389 13 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 13 D C 1.454 177.754 176.300 -0.001 0.000 0.974 13 D CA 1.141 55.144 54.000 0.004 0.000 0.923 13 D CB -0.807 39.999 40.800 0.010 0.000 0.892 13 D HN 0.638 nan 8.370 nan 0.000 0.518 14 G N -0.255 108.542 108.800 -0.005 0.000 2.175 14 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.265 14 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.265 14 G C 1.160 176.048 174.900 -0.020 0.000 0.979 14 G CA 0.783 45.874 45.100 -0.014 0.000 0.663 14 G HN 0.878 nan 8.290 nan 0.000 0.533 15 C N -1.341 117.951 119.300 -0.014 0.000 2.618 15 C HA 0.652 5.112 4.460 -0.000 0.000 0.264 15 C C 1.530 176.501 174.990 -0.031 0.000 1.334 15 C CA -0.465 58.541 59.018 -0.019 0.000 1.731 15 C CB -1.339 26.398 27.740 -0.005 0.000 1.852 15 C HN 0.592 nan 8.230 nan 0.000 0.566 16 C N 1.952 121.232 119.300 -0.034 0.000 2.391 16 C HA 0.518 4.978 4.460 -0.000 0.000 0.339 16 C C 1.449 176.381 174.990 -0.097 0.000 1.205 16 C CA -0.223 58.762 59.018 -0.055 0.000 1.937 16 C CB 1.514 29.243 27.740 -0.019 0.000 2.341 16 C HN 0.703 nan 8.230 nan 0.000 0.516 17 Q N 0.550 120.250 119.800 -0.166 0.000 2.378 17 Q HA 0.336 4.676 4.340 -0.000 0.000 0.216 17 Q C -0.178 175.689 176.000 -0.221 0.000 0.892 17 Q CA 0.568 56.246 55.803 -0.210 0.000 0.931 17 Q CB 0.814 29.359 28.738 -0.321 0.000 1.086 17 Q HN 0.807 nan 8.270 nan 0.000 0.528 18 E N -0.197 119.855 120.200 -0.246 0.000 2.412 18 E HA 0.768 5.118 4.350 -0.000 0.000 0.279 18 E C -1.805 174.743 176.600 -0.087 0.000 0.984 18 E CA -0.899 55.332 56.400 -0.281 0.000 0.788 18 E CB 2.388 31.662 29.700 -0.710 0.000 1.277 18 E HN 0.227 nan 8.360 nan 0.000 0.455 19 A N 0.775 123.649 122.820 0.091 0.000 2.589 19 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 19 A C -1.773 175.996 177.584 0.309 0.000 1.062 19 A CA -0.089 52.102 52.037 0.256 0.000 0.686 19 A CB 1.834 20.921 19.000 0.145 0.000 1.282 19 A HN 0.652 nan 8.150 nan 0.000 0.404 20 A N 1.186 124.160 122.820 0.256 0.000 2.604 20 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 20 A C -1.619 175.960 177.584 -0.009 0.000 1.067 20 A CA -0.426 51.695 52.037 0.140 0.000 0.683 20 A CB 0.976 20.061 19.000 0.141 0.000 1.281 20 A HN 0.890 nan 8.150 nan 0.000 0.407 21 I N 1.846 122.401 120.570 -0.025 0.000 2.362 21 I HA 0.516 4.685 4.170 -0.000 0.000 0.289 21 I C -0.694 175.156 176.117 -0.446 0.000 0.994 21 I CA -0.614 60.561 61.300 -0.208 0.000 1.158 21 I CB 0.925 38.903 38.000 -0.037 0.000 1.315 21 I HN 0.306 nan 8.210 nan 0.000 0.451 22 V N 5.034 124.545 119.914 -0.672 0.000 2.531 22 V HA 0.628 4.747 4.120 -0.000 0.000 0.301 22 V C 0.629 176.090 176.094 -1.055 0.000 1.034 22 V CA -0.717 61.123 62.300 -0.767 0.000 0.865 22 V CB 2.009 33.580 31.823 -0.419 0.000 0.995 22 V HN 0.887 nan 8.190 nan 0.000 0.424 23 G N 2.514 110.492 108.800 -1.370 0.000 2.503 23 G HA2 0.386 4.346 3.960 -0.000 0.000 0.257 23 G HA3 0.386 4.346 3.960 -0.000 0.000 0.257 23 G C -0.315 174.412 174.900 -0.289 0.000 1.214 23 G CA 0.061 44.625 45.100 -0.893 0.000 0.839 23 G HN 1.125 nan 8.290 nan 0.000 0.559 24 Y N -1.635 118.488 120.300 -0.295 0.000 2.779 24 Y HA 0.479 5.029 4.550 -0.000 0.000 0.251 24 Y C 0.736 176.590 175.900 -0.077 0.000 1.145 24 Y CA -1.190 56.810 58.100 -0.167 0.000 1.201 24 Y CB -0.639 37.725 38.460 -0.159 0.000 1.281 24 Y HN 0.398 nan 8.280 nan 0.000 0.563 25 C N -0.026 119.049 119.300 -0.376 0.000 2.982 25 C HA 0.228 4.688 4.460 -0.000 0.000 0.091 25 C C 1.847 176.762 174.990 -0.125 0.000 2.445 25 C CA 0.722 59.564 59.018 -0.293 0.000 1.201 25 C CB 0.121 27.630 27.740 -0.385 0.000 2.073 25 C HN 0.445 nan 8.230 nan 0.000 0.508 26 D N 1.500 121.843 120.400 -0.095 0.000 2.149 26 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 26 D C 1.037 177.318 176.300 -0.031 0.000 0.967 26 D CA 1.161 55.138 54.000 -0.039 0.000 0.848 26 D CB -0.481 40.302 40.800 -0.028 0.000 0.998 26 D HN 0.431 nan 8.370 nan 0.000 0.474 27 A N 1.226 123.996 122.820 -0.084 0.000 3.118 27 A HA 0.099 4.419 4.320 -0.000 0.000 0.256 27 A C 0.272 177.558 177.584 -0.497 0.000 1.667 27 A CA -0.232 51.607 52.037 -0.330 0.000 1.338 27 A CB -0.629 18.167 19.000 -0.340 0.000 1.127 27 A HN -0.068 nan 8.150 nan 0.000 0.634 28 K N 1.840 122.105 120.400 -0.226 0.000 2.199 28 K HA 0.284 4.604 4.320 -0.000 0.000 0.226 28 K C -1.130 175.479 176.600 0.015 0.000 1.237 28 K CA 0.326 56.551 56.287 -0.104 0.000 1.170 28 K CB -0.563 31.946 32.500 0.015 0.000 1.418 28 K HN 0.766 nan 8.250 nan 0.000 0.255 29 Y N -4.068 116.305 120.300 0.121 0.000 2.741 29 Y HA 0.223 4.772 4.550 -0.000 0.000 0.339 29 Y C -0.631 175.334 175.900 0.108 0.000 1.226 29 Y CA -1.627 56.536 58.100 0.105 0.000 1.072 29 Y CB 0.261 38.799 38.460 0.131 0.000 1.331 29 Y HN -0.222 nan 8.280 nan 0.000 0.453 30 V N 2.063 122.172 119.914 0.325 0.000 2.529 30 V HA -0.088 4.031 4.120 -0.000 0.000 0.292 30 V C -0.134 176.245 176.094 0.474 0.000 1.028 30 V CA 0.261 62.690 62.300 0.214 0.000 1.074 30 V CB 0.157 32.077 31.823 0.161 0.000 0.958 30 V HN 0.863 nan 8.190 nan 0.000 0.481 31 W N 3.042 124.375 121.300 0.055 0.000 2.704 31 W HA 0.559 5.219 4.660 -0.000 0.000 0.266 31 W C 0.765 177.379 176.519 0.159 0.000 1.266 31 W CA 0.193 57.583 57.345 0.074 0.000 1.377 31 W CB -0.198 29.128 29.460 -0.224 0.000 1.082 31 W HN 0.672 nan 8.180 nan 0.000 0.608 32 A N -0.665 122.360 122.820 0.341 0.000 2.582 32 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 32 A C -1.418 176.290 177.584 0.207 0.000 1.059 32 A CA -0.078 52.131 52.037 0.286 0.000 0.705 32 A CB 0.578 19.798 19.000 0.366 0.000 1.279 32 A HN 0.295 nan 8.150 nan 0.000 0.404 33 A N 0.377 123.306 122.820 0.182 0.000 2.608 33 A HA 0.803 5.123 4.320 -0.000 0.000 0.292 33 A C -0.206 177.455 177.584 0.129 0.000 1.066 33 A CA -0.203 51.938 52.037 0.172 0.000 0.676 33 A CB 0.573 19.683 19.000 0.183 0.000 1.277 33 A HN 1.343 nan 8.150 nan 0.000 0.413 34 T N 2.051 116.669 114.554 0.106 0.000 2.908 34 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 34 T C 0.786 175.504 174.700 0.031 0.000 1.019 34 T CA 1.028 63.154 62.100 0.044 0.000 1.152 34 T CB 0.259 69.115 68.868 -0.020 0.000 0.966 34 T HN 1.450 nan 8.240 nan 0.000 0.540 35 A N 2.791 125.626 122.820 0.025 0.000 2.450 35 A HA 0.539 4.858 4.320 -0.000 0.000 0.255 35 A C 1.575 179.158 177.584 -0.003 0.000 1.096 35 A CA 0.145 52.194 52.037 0.020 0.000 0.778 35 A CB -0.554 18.458 19.000 0.020 0.000 1.031 35 A HN 1.525 nan 8.150 nan 0.000 0.494 36 G N 1.442 110.242 108.800 -0.000 0.000 2.176 36 G HA2 0.000 3.960 3.960 -0.000 0.000 0.253 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.253 36 G C 0.804 175.683 174.900 -0.034 0.000 0.979 36 G CA 0.511 45.602 45.100 -0.015 0.000 0.641 36 G HN 1.836 nan 8.290 nan 0.000 0.530 37 G N -1.125 107.649 108.800 -0.042 0.000 2.531 37 G HA2 0.658 4.618 3.960 -0.000 0.000 0.313 37 G HA3 0.658 4.618 3.960 -0.000 0.000 0.313 37 G C 1.337 176.220 174.900 -0.028 0.000 1.238 37 G CA 0.607 45.654 45.100 -0.088 0.000 0.994 37 G HN 1.245 nan 8.290 nan 0.000 0.493 38 V N -2.703 117.184 119.914 -0.044 0.000 2.719 38 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 38 V C 2.152 178.379 176.094 0.221 0.000 1.065 38 V CA 1.090 63.432 62.300 0.069 0.000 1.086 38 V CB -0.956 30.912 31.823 0.075 0.000 0.700 38 V HN 0.441 nan 8.190 nan 0.000 0.467 39 F N 1.419 121.366 119.950 -0.004 0.000 2.250 39 F HA -0.087 4.439 4.527 -0.000 0.000 0.301 39 F C 2.629 178.435 175.800 0.010 0.000 1.077 39 F CA 1.651 59.647 58.000 -0.006 0.000 1.348 39 F CB -1.126 37.866 39.000 -0.013 0.000 1.040 39 F HN 0.323 nan 8.300 nan 0.000 0.509 40 Q N -0.353 119.576 119.800 0.214 0.000 2.291 40 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 40 Q C 0.959 177.025 176.000 0.109 0.000 0.970 40 Q CA 1.275 57.160 55.803 0.137 0.000 0.876 40 Q CB 0.009 28.804 28.738 0.095 0.000 0.935 40 Q HN 0.194 nan 8.270 nan 0.000 0.455 41 S N 0.119 115.883 115.700 0.107 0.000 2.561 41 S HA 0.302 4.772 4.470 -0.000 0.000 0.245 41 S C -0.018 174.627 174.600 0.076 0.000 1.001 41 S CA -0.364 57.884 58.200 0.081 0.000 1.002 41 S CB 0.238 63.478 63.200 0.067 0.000 0.805 41 S HN 0.245 nan 8.310 nan 0.000 0.458 42 I N 3.850 124.465 120.570 0.076 0.000 2.505 42 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 42 I C 1.056 177.202 176.117 0.048 0.000 1.104 42 I CA 0.005 61.328 61.300 0.039 0.000 1.387 42 I CB 0.519 38.507 38.000 -0.020 0.000 1.404 42 I HN 0.198 nan 8.210 nan 0.000 0.528 43 T N 3.489 118.068 114.554 0.041 0.000 2.922 43 T HA 0.293 4.643 4.350 -0.000 0.000 0.285 43 T C -1.838 172.890 174.700 0.048 0.000 1.005 43 T CA -1.944 60.187 62.100 0.052 0.000 1.061 43 T CB 1.625 70.519 68.868 0.043 0.000 1.007 43 T HN 0.273 nan 8.240 nan 0.000 0.502 44 P HA -0.093 nan 4.420 nan 0.000 0.217 44 P C 1.549 178.875 177.300 0.045 0.000 1.148 44 P CA 0.709 63.849 63.100 0.066 0.000 0.828 44 P CB -0.069 31.683 31.700 0.088 0.000 0.783 45 I N -0.312 120.281 120.570 0.039 0.000 2.315 45 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 45 I C 2.005 178.138 176.117 0.026 0.000 1.117 45 I CA 1.624 62.944 61.300 0.033 0.000 1.404 45 I CB -1.462 36.556 38.000 0.030 0.000 1.071 45 I HN 0.156 nan 8.210 nan 0.000 0.419 46 E N 0.838 121.049 120.200 0.018 0.000 2.106 46 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 46 E C 2.355 178.944 176.600 -0.017 0.000 0.984 46 E CA 0.929 57.330 56.400 0.001 0.000 0.806 46 E CB -0.029 29.666 29.700 -0.008 0.000 0.750 46 E HN 0.461 nan 8.360 nan 0.000 0.458 47 I N 1.638 122.198 120.570 -0.016 0.000 2.226 47 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 47 I C 1.808 177.930 176.117 0.008 0.000 1.100 47 I CA 0.922 62.203 61.300 -0.032 0.000 1.374 47 I CB -0.264 37.724 38.000 -0.020 0.000 1.057 47 I HN -0.015 nan 8.210 nan 0.000 0.413 48 D N 0.669 121.089 120.400 0.033 0.000 2.104 48 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 48 D C 2.010 178.350 176.300 0.067 0.000 0.994 48 D CA 1.405 55.437 54.000 0.054 0.000 0.830 48 D CB -0.243 40.585 40.800 0.046 0.000 0.959 48 D HN 0.192 nan 8.370 nan 0.000 0.452 49 M N 0.145 119.781 119.600 0.061 0.000 2.213 49 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 49 M C 1.734 178.138 176.300 0.173 0.000 1.062 49 M CA 1.095 56.461 55.300 0.110 0.000 1.105 49 M CB -0.168 32.488 32.600 0.093 0.000 1.385 49 M HN -0.015 nan 8.290 nan 0.000 0.417 50 I N -0.871 119.728 120.570 0.049 0.000 2.233 50 I HA -0.173 3.996 4.170 -0.000 0.000 0.243 50 I C 1.783 177.914 176.117 0.023 0.000 1.093 50 I CA 1.351 62.624 61.300 -0.045 0.000 1.380 50 I CB -0.381 37.520 38.000 -0.165 0.000 1.067 50 I HN 0.276 nan 8.210 nan 0.000 0.413 51 V N -1.382 118.560 119.914 0.047 0.000 3.596 51 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 51 V C 1.080 177.341 176.094 0.278 0.000 1.336 51 V CA -0.204 62.190 62.300 0.156 0.000 1.137 51 V CB -1.263 30.619 31.823 0.099 0.000 0.966 51 V HN 0.203 nan 8.190 nan 0.000 0.428 52 G N 0.085 109.003 108.800 0.196 0.000 2.664 52 G HA2 0.350 4.310 3.960 -0.000 0.000 0.242 52 G HA3 0.350 4.310 3.960 -0.000 0.000 0.242 52 G C 0.976 175.923 174.900 0.078 0.000 1.225 52 G CA 0.284 45.452 45.100 0.113 0.000 0.849 52 G HN 0.658 nan 8.290 nan 0.000 0.581 53 K N -0.288 120.106 120.400 -0.009 0.000 2.211 53 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 53 K C 1.198 177.765 176.600 -0.055 0.000 1.050 53 K CA 1.513 57.766 56.287 -0.057 0.000 0.945 53 K CB -0.410 32.050 32.500 -0.066 0.000 0.732 53 K HN 0.650 nan 8.250 nan 0.000 0.451 54 D N 0.755 121.104 120.400 -0.085 0.000 2.359 54 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 54 D C 0.244 176.325 176.300 -0.365 0.000 1.264 54 D CA -0.387 53.509 54.000 -0.173 0.000 0.911 54 D CB 0.616 41.311 40.800 -0.175 0.000 1.056 54 D HN 0.114 nan 8.370 nan 0.000 0.499 55 R N 2.769 123.109 120.500 -0.266 0.000 2.426 55 R HA 0.202 4.542 4.340 -0.000 0.000 0.263 55 R C 1.064 177.203 176.300 -0.269 0.000 0.961 55 R CA 0.183 56.106 56.100 -0.295 0.000 1.086 55 R CB -0.258 30.140 30.300 0.164 0.000 1.186 55 R HN 0.580 nan 8.270 nan 0.000 0.537 56 E N -0.309 119.675 120.200 -0.360 0.000 2.467 56 E HA 0.151 4.501 4.350 -0.000 0.000 0.213 56 E C 1.716 178.250 176.600 -0.109 0.000 0.823 56 E CA 0.456 56.837 56.400 -0.031 0.000 1.233 56 E CB -0.438 29.260 29.700 -0.003 0.000 1.233 56 E HN 0.257 nan 8.360 nan 0.000 0.585 57 G N 1.103 109.715 108.800 -0.313 0.000 2.432 57 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.219 57 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.219 57 G C 1.561 176.415 174.900 -0.076 0.000 1.135 57 G CA 1.414 46.411 45.100 -0.172 0.000 0.767 57 G HN 0.642 nan 8.290 nan 0.000 0.550 58 F N -0.983 118.950 119.950 -0.028 0.000 2.558 58 F HA 0.410 4.936 4.527 -0.000 0.000 0.298 58 F C 1.778 177.502 175.800 -0.126 0.000 1.119 58 F CA -1.071 56.861 58.000 -0.114 0.000 1.451 58 F CB -0.914 37.961 39.000 -0.208 0.000 1.091 58 F HN 0.043 nan 8.300 nan 0.000 0.563 59 F N 1.447 121.634 119.950 0.396 0.000 2.234 59 F HA -0.020 4.506 4.527 -0.000 0.000 0.296 59 F C 2.391 178.260 175.800 0.115 0.000 1.089 59 F CA 1.603 59.746 58.000 0.238 0.000 1.343 59 F CB -1.026 38.087 39.000 0.189 0.000 1.040 59 F HN -0.054 nan 8.300 nan 0.000 0.498 60 T N -0.612 114.101 114.554 0.264 0.000 2.770 60 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 60 T C 1.240 176.003 174.700 0.106 0.000 1.039 60 T CA 1.678 63.864 62.100 0.144 0.000 1.142 60 T CB -0.341 68.579 68.868 0.087 0.000 0.868 60 T HN 0.198 nan 8.240 nan 0.000 0.435 61 N N 0.017 118.776 118.700 0.099 0.000 2.184 61 N HA 0.436 5.176 4.740 -0.000 0.000 0.206 61 N C 0.709 176.263 175.510 0.073 0.000 1.151 61 N CA 0.190 53.283 53.050 0.072 0.000 0.878 61 N CB 1.050 39.568 38.487 0.051 0.000 1.014 61 N HN 0.489 nan 8.380 nan 0.000 0.512 62 G N 0.661 109.519 108.800 0.095 0.000 2.741 62 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.222 62 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.222 62 G C -1.006 173.931 174.900 0.061 0.000 1.364 62 G CA -0.112 45.025 45.100 0.061 0.000 0.866 62 G HN 0.358 nan 8.290 nan 0.000 0.555 63 L N -3.528 117.704 121.223 0.015 0.000 2.491 63 L HA 1.018 5.358 4.340 -0.000 0.000 0.254 63 L C 0.274 177.142 176.870 -0.003 0.000 1.048 63 L CA -0.133 54.712 54.840 0.009 0.000 0.855 63 L CB 1.455 43.496 42.059 -0.028 0.000 1.466 63 L HN 1.785 nan 8.230 nan 0.000 0.409 64 T N -1.019 113.536 114.554 0.001 0.000 2.907 64 T HA 0.856 5.206 4.350 -0.000 0.000 0.292 64 T C -0.801 173.903 174.700 0.005 0.000 1.043 64 T CA -0.615 61.492 62.100 0.012 0.000 1.003 64 T CB 1.513 70.396 68.868 0.024 0.000 1.084 64 T HN 0.724 nan 8.240 nan 0.000 0.483 65 L N 1.980 123.223 121.223 0.034 0.000 2.406 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.270 65 L C 1.052 177.987 176.870 0.109 0.000 0.982 65 L CA -0.689 54.178 54.840 0.045 0.000 0.843 65 L CB 1.560 43.655 42.059 0.059 0.000 1.225 65 L HN 1.218 nan 8.230 nan 0.000 0.412 66 G N 2.862 111.714 108.800 0.087 0.000 2.225 66 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.267 66 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.267 66 G C 0.899 175.842 174.900 0.071 0.000 1.024 66 G CA 0.462 45.620 45.100 0.097 0.000 0.784 66 G HN 1.578 nan 8.290 nan 0.000 0.507 67 A N -2.148 120.705 122.820 0.056 0.000 3.553 67 A HA -0.221 4.099 4.320 -0.000 0.000 0.261 67 A C 0.919 178.531 177.584 0.045 0.000 1.096 67 A CA 2.599 54.663 52.037 0.044 0.000 1.308 67 A CB -1.568 17.455 19.000 0.039 0.000 1.084 67 A HN 1.602 nan 8.150 nan 0.000 0.914 68 K N 0.917 121.353 120.400 0.059 0.000 2.349 68 K HA 0.292 4.612 4.320 -0.000 0.000 0.288 68 K C 0.243 176.872 176.600 0.049 0.000 1.058 68 K CA -0.311 56.011 56.287 0.059 0.000 0.953 68 K CB 0.345 32.893 32.500 0.080 0.000 0.997 68 K HN 0.373 nan 8.250 nan 0.000 0.477 69 K N 3.903 124.325 120.400 0.037 0.000 2.436 69 K HA 0.010 4.329 4.320 -0.000 0.000 0.282 69 K C -1.105 175.510 176.600 0.025 0.000 1.044 69 K CA -0.079 56.224 56.287 0.027 0.000 1.028 69 K CB 0.155 32.668 32.500 0.022 0.000 0.919 69 K HN 0.598 nan 8.250 nan 0.000 0.474 70 C N 2.091 121.401 119.300 0.015 0.000 2.971 70 C HA 0.552 5.011 4.460 -0.000 0.000 0.310 70 C C -0.570 174.413 174.990 -0.012 0.000 1.285 70 C CA -0.898 58.122 59.018 0.004 0.000 1.593 70 C CB 1.861 29.599 27.740 -0.004 0.000 2.076 70 C HN 0.908 nan 8.230 nan 0.000 0.472 71 S N 0.127 115.816 115.700 -0.019 0.000 2.536 71 S HA 0.753 5.223 4.470 -0.000 0.000 0.298 71 S C -1.118 173.440 174.600 -0.070 0.000 1.083 71 S CA -0.608 57.581 58.200 -0.019 0.000 0.995 71 S CB 1.217 64.431 63.200 0.023 0.000 1.058 71 S HN 0.532 nan 8.310 nan 0.000 0.488 72 V N 3.915 123.751 119.914 -0.130 0.000 2.385 72 V HA 0.178 4.297 4.120 -0.000 0.000 0.269 72 V C 0.805 176.905 176.094 0.010 0.000 1.043 72 V CA -0.587 61.553 62.300 -0.267 0.000 0.906 72 V CB 0.353 31.683 31.823 -0.822 0.000 0.995 72 V HN 0.869 nan 8.190 nan 0.000 0.467 73 I N 3.420 124.008 120.570 0.030 0.000 2.296 73 I HA 0.150 4.320 4.170 -0.000 0.000 0.242 73 I C 1.091 177.346 176.117 0.230 0.000 1.087 73 I CA 1.176 62.551 61.300 0.125 0.000 1.393 73 I CB -0.423 37.610 38.000 0.055 0.000 1.093 73 I HN 0.616 nan 8.210 nan 0.000 0.421 74 R N 0.919 121.509 120.500 0.150 0.000 2.626 74 R HA 0.323 4.663 4.340 -0.000 0.000 0.274 74 R C -1.879 174.490 176.300 0.115 0.000 1.031 74 R CA -0.526 55.694 56.100 0.202 0.000 0.898 74 R CB 2.184 32.540 30.300 0.093 0.000 1.222 74 R HN -0.048 nan 8.270 nan 0.000 0.455 75 D N 1.310 121.863 120.400 0.255 0.000 2.440 75 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 75 D C -0.905 175.460 176.300 0.108 0.000 1.084 75 D CA -0.314 53.762 54.000 0.127 0.000 0.843 75 D CB 1.706 42.683 40.800 0.296 0.000 1.097 75 D HN 0.453 nan 8.370 nan 0.000 0.531 76 S N 2.938 118.644 115.700 0.010 0.000 2.937 76 S HA 0.057 4.527 4.470 -0.000 0.000 0.252 76 S C 1.300 175.864 174.600 -0.059 0.000 1.022 76 S CA -0.382 57.821 58.200 0.004 0.000 1.079 76 S CB 0.176 63.371 63.200 -0.008 0.000 1.035 76 S HN 0.442 nan 8.310 nan 0.000 0.594 77 L N 0.800 121.936 121.223 -0.145 0.000 2.042 77 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 77 L C 0.811 177.391 176.870 -0.484 0.000 1.076 77 L CA 2.034 56.642 54.840 -0.387 0.000 0.749 77 L CB -0.214 41.496 42.059 -0.581 0.000 0.893 77 L HN 0.431 nan 8.230 nan 0.000 0.432 78 Y N -2.038 118.269 120.300 0.011 0.000 2.641 78 Y HA 0.314 4.864 4.550 -0.000 0.000 0.248 78 Y C 0.423 176.341 175.900 0.030 0.000 1.170 78 Y CA -0.914 57.198 58.100 0.019 0.000 1.201 78 Y CB -0.271 38.204 38.460 0.026 0.000 1.232 78 Y HN -0.069 nan 8.280 nan 0.000 0.537 79 V N -2.206 117.785 119.914 0.128 0.000 2.834 79 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 79 V C 0.205 176.345 176.094 0.077 0.000 1.066 79 V CA -1.192 61.166 62.300 0.098 0.000 1.052 79 V CB 0.800 32.667 31.823 0.073 0.000 1.021 79 V HN 0.002 nan 8.190 nan 0.000 0.480 80 D N 2.749 123.189 120.400 0.066 0.000 2.533 80 D HA 0.330 4.969 4.640 -0.000 0.000 0.236 80 D C 1.367 177.699 176.300 0.053 0.000 1.137 80 D CA 1.916 55.950 54.000 0.057 0.000 0.867 80 D CB 0.618 41.445 40.800 0.045 0.000 1.170 80 D HN 1.433 nan 8.370 nan 0.000 0.474 81 G N 1.747 110.585 108.800 0.063 0.000 2.196 81 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.268 81 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.268 81 G C 0.266 175.230 174.900 0.107 0.000 0.975 81 G CA 0.599 45.746 45.100 0.078 0.000 0.648 81 G HN 0.636 nan 8.290 nan 0.000 0.538 82 D N -1.581 118.874 120.400 0.091 0.000 2.592 82 D HA 0.692 5.331 4.640 -0.000 0.000 0.263 82 D C 0.697 177.041 176.300 0.074 0.000 1.132 82 D CA 0.110 54.172 54.000 0.103 0.000 0.996 82 D CB 1.525 42.341 40.800 0.026 0.000 1.442 82 D HN 0.655 nan 8.370 nan 0.000 0.486 83 C N -0.657 118.681 119.300 0.063 0.000 3.797 83 C HA 0.469 4.928 4.460 -0.000 0.000 0.321 83 C C 0.070 175.005 174.990 -0.092 0.000 2.729 83 C CA -0.243 58.743 59.018 -0.053 0.000 1.592 83 C CB -1.343 26.369 27.740 -0.046 0.000 3.301 83 C HN 0.526 nan 8.230 nan 0.000 0.365 84 T N -1.492 113.027 114.554 -0.059 0.000 2.926 84 T HA 0.837 5.187 4.350 -0.000 0.000 0.289 84 T C -0.832 173.794 174.700 -0.124 0.000 1.054 84 T CA -0.490 61.561 62.100 -0.081 0.000 1.015 84 T CB 2.023 70.883 68.868 -0.013 0.000 1.167 84 T HN 0.376 nan 8.240 nan 0.000 0.526 85 M N 1.606 121.118 119.600 -0.146 0.000 2.324 85 M HA 0.350 4.830 4.480 -0.000 0.000 0.288 85 M C -1.720 174.496 176.300 -0.139 0.000 1.097 85 M CA -0.739 54.454 55.300 -0.178 0.000 0.928 85 M CB 2.513 34.940 32.600 -0.290 0.000 1.648 85 M HN 0.633 nan 8.290 nan 0.000 0.460 86 D N 4.597 124.933 120.400 -0.106 0.000 2.373 86 D HA 0.584 5.224 4.640 -0.000 0.000 0.227 86 D C -0.641 175.608 176.300 -0.084 0.000 1.091 86 D CA 0.048 54.009 54.000 -0.064 0.000 0.840 86 D CB 1.682 42.471 40.800 -0.020 0.000 1.060 86 D HN 0.429 nan 8.370 nan 0.000 0.502 87 I N 1.073 121.597 120.570 -0.077 0.000 3.023 87 I HA 0.494 4.664 4.170 -0.000 0.000 0.312 87 I C 0.137 176.247 176.117 -0.012 0.000 1.056 87 I CA -0.940 60.314 61.300 -0.077 0.000 1.033 87 I CB 2.315 40.246 38.000 -0.115 0.000 1.233 87 I HN -0.012 nan 8.210 nan 0.000 0.462 88 R N 1.482 121.980 120.500 -0.004 0.000 2.515 88 R HA 0.325 4.665 4.340 -0.000 0.000 0.278 88 R C -0.922 175.392 176.300 0.022 0.000 1.107 88 R CA -0.475 55.639 56.100 0.023 0.000 0.945 88 R CB 1.764 32.072 30.300 0.015 0.000 1.219 88 R HN 0.841 nan 8.270 nan 0.000 0.434 89 T N 0.729 115.311 114.554 0.046 0.000 2.856 89 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 89 T C 0.100 174.797 174.700 -0.006 0.000 1.062 89 T CA -0.359 61.765 62.100 0.040 0.000 1.083 89 T CB 0.920 69.843 68.868 0.092 0.000 0.984 89 T HN 0.443 nan 8.240 nan 0.000 0.542 90 K N 1.073 121.471 120.400 -0.003 0.000 2.098 90 K HA 0.501 4.821 4.320 -0.000 0.000 0.258 90 K C 0.034 176.614 176.600 -0.034 0.000 0.973 90 K CA -0.719 55.558 56.287 -0.017 0.000 0.898 90 K CB 1.538 34.037 32.500 -0.001 0.000 1.057 90 K HN 0.632 nan 8.250 nan 0.000 0.447 91 S N 1.011 116.684 115.700 -0.044 0.000 2.541 91 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 91 S C 0.449 175.033 174.600 -0.027 0.000 1.196 91 S CA -0.391 57.778 58.200 -0.052 0.000 1.062 91 S CB 1.073 64.232 63.200 -0.068 0.000 1.009 91 S HN 0.587 nan 8.310 nan 0.000 0.502 92 Q N 3.105 122.892 119.800 -0.021 0.000 2.263 92 Q HA 0.220 4.560 4.340 -0.000 0.000 0.196 92 Q C 1.361 177.355 176.000 -0.011 0.000 0.965 92 Q CA 0.632 56.429 55.803 -0.010 0.000 0.851 92 Q CB -0.008 28.728 28.738 -0.002 0.000 0.948 92 Q HN 0.813 nan 8.270 nan 0.000 0.516 93 G N -1.195 107.596 108.800 -0.014 0.000 3.863 93 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 93 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 93 G C 0.548 175.437 174.900 -0.017 0.000 1.018 93 G CA 0.235 45.328 45.100 -0.012 0.000 0.824 93 G HN 0.442 nan 8.290 nan 0.000 0.507 94 G N 0.408 109.191 108.800 -0.027 0.000 2.211 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 94 G C 0.403 175.274 174.900 -0.047 0.000 0.997 94 G CA 0.066 45.147 45.100 -0.033 0.000 0.652 94 G HN 0.774 nan 8.290 nan 0.000 0.500 95 E N 2.051 122.220 120.200 -0.052 0.000 2.438 95 E HA 0.286 4.635 4.350 -0.000 0.000 0.261 95 E C -2.128 174.387 176.600 -0.141 0.000 1.103 95 E CA -0.778 55.580 56.400 -0.071 0.000 0.959 95 E CB 0.491 30.161 29.700 -0.050 0.000 0.958 95 E HN 0.296 nan 8.360 nan 0.000 0.447 96 P HA 0.010 nan 4.420 nan 0.000 0.271 96 P C -0.150 176.760 177.300 -0.650 0.000 1.218 96 P CA -0.094 62.811 63.100 -0.326 0.000 0.780 96 P CB 0.640 32.187 31.700 -0.257 0.000 0.901 97 T N 0.025 114.262 114.554 -0.529 0.000 2.902 97 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 97 T C -0.734 173.576 174.700 -0.650 0.000 0.992 97 T CA -0.362 61.423 62.100 -0.525 0.000 1.015 97 T CB 0.448 69.190 68.868 -0.210 0.000 1.044 97 T HN 0.277 nan 8.240 nan 0.000 0.520 98 Y N -0.196 120.096 120.300 -0.013 0.000 2.442 98 Y HA 0.458 5.007 4.550 -0.000 0.000 0.344 98 Y C 0.225 176.123 175.900 -0.003 0.000 0.976 98 Y CA -1.512 56.577 58.100 -0.018 0.000 1.040 98 Y CB 1.435 39.876 38.460 -0.032 0.000 1.228 98 Y HN 0.593 nan 8.280 nan 0.000 0.451 99 N N 1.183 119.974 118.700 0.152 0.000 2.503 99 N HA 0.514 5.253 4.740 -0.000 0.000 0.267 99 N C -0.951 174.623 175.510 0.106 0.000 1.214 99 N CA -0.117 52.990 53.050 0.096 0.000 0.959 99 N CB 1.590 40.120 38.487 0.072 0.000 1.142 99 N HN 0.349 nan 8.380 nan 0.000 0.455 100 V N -0.130 119.833 119.914 0.082 0.000 2.925 100 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 100 V C -0.605 175.508 176.094 0.032 0.000 1.104 100 V CA -0.923 61.437 62.300 0.100 0.000 0.954 100 V CB 1.887 33.784 31.823 0.124 0.000 1.022 100 V HN 0.823 nan 8.190 nan 0.000 0.427 101 A N 3.026 125.860 122.820 0.023 0.000 2.414 101 A HA 0.934 5.254 4.320 -0.000 0.000 0.306 101 A C -1.340 176.194 177.584 -0.084 0.000 1.054 101 A CA -0.596 51.424 52.037 -0.029 0.000 0.724 101 A CB 2.040 21.041 19.000 0.001 0.000 1.267 101 A HN 0.698 nan 8.150 nan 0.000 0.418 102 V N 0.951 120.785 119.914 -0.133 0.000 2.495 102 V HA 0.758 4.877 4.120 -0.000 0.000 0.298 102 V C 0.555 176.548 176.094 -0.168 0.000 1.031 102 V CA -0.045 62.138 62.300 -0.196 0.000 0.871 102 V CB 1.955 33.619 31.823 -0.266 0.000 0.988 102 V HN 1.262 nan 8.190 nan 0.000 0.432 103 G N 3.354 112.048 108.800 -0.177 0.000 2.644 103 G HA2 0.567 4.527 3.960 -0.000 0.000 0.300 103 G HA3 0.567 4.527 3.960 -0.000 0.000 0.300 103 G C -0.746 174.025 174.900 -0.214 0.000 1.395 103 G CA -0.707 44.306 45.100 -0.146 0.000 0.964 103 G HN 0.616 nan 8.290 nan 0.000 0.511 104 R N 2.621 122.978 120.500 -0.238 0.000 2.198 104 R HA 0.619 4.959 4.340 -0.000 0.000 0.339 104 R C 0.502 176.710 176.300 -0.153 0.000 1.020 104 R CA -0.261 55.666 56.100 -0.290 0.000 0.864 104 R CB 0.713 30.746 30.300 -0.445 0.000 1.105 104 R HN 0.576 nan 8.270 nan 0.000 0.463 105 A N 3.323 126.085 122.820 -0.097 0.000 3.033 105 A HA 0.499 4.819 4.320 -0.000 0.000 0.223 105 A C 1.242 178.863 177.584 0.062 0.000 1.797 105 A CA 0.099 52.113 52.037 -0.038 0.000 0.856 105 A CB -0.634 18.329 19.000 -0.061 0.000 1.798 105 A HN 0.803 nan 8.150 nan 0.000 0.629 106 G N -1.559 107.271 108.800 0.051 0.000 2.701 106 G HA2 0.091 4.051 3.960 -0.000 0.000 0.215 106 G HA3 0.091 4.051 3.960 -0.000 0.000 0.215 106 G C 1.268 176.208 174.900 0.066 0.000 1.297 106 G CA 2.464 47.604 45.100 0.067 0.000 0.807 106 G HN 1.419 nan 8.290 nan 0.000 0.608 107 R N -0.614 119.880 120.500 -0.010 0.000 2.535 107 R HA 0.801 5.141 4.340 -0.000 0.000 0.323 107 R C 0.596 176.755 176.300 -0.235 0.000 0.979 107 R CA 0.905 56.856 56.100 -0.249 0.000 1.120 107 R CB -0.175 30.048 30.300 -0.127 0.000 1.306 107 R HN 0.923 nan 8.270 nan 0.000 0.540 108 A N 0.129 122.877 122.820 -0.120 0.000 2.355 108 A HA 0.841 5.160 4.320 -0.000 0.000 0.324 108 A C -1.278 176.136 177.584 -0.283 0.000 1.117 108 A CA -0.613 51.129 52.037 -0.491 0.000 0.785 108 A CB 1.381 19.965 19.000 -0.694 0.000 1.254 108 A HN 0.263 nan 8.150 nan 0.000 0.453 109 L N 2.238 123.190 121.223 -0.451 0.000 2.325 109 L HA 0.480 4.819 4.340 -0.000 0.000 0.281 109 L C -0.552 176.099 176.870 -0.365 0.000 1.004 109 L CA -0.195 54.412 54.840 -0.389 0.000 0.823 109 L CB 1.819 43.634 42.059 -0.407 0.000 1.236 109 L HN 0.455 nan 8.230 nan 0.000 0.415 110 V N 6.129 125.882 119.914 -0.268 0.000 2.461 110 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 110 V C 0.162 176.141 176.094 -0.191 0.000 1.047 110 V CA -0.211 61.978 62.300 -0.184 0.000 0.955 110 V CB 1.019 32.777 31.823 -0.109 0.000 0.988 110 V HN 0.495 nan 8.190 nan 0.000 0.471 111 I N 6.128 126.586 120.570 -0.187 0.000 2.447 111 I HA 0.588 4.758 4.170 -0.000 0.000 0.287 111 I C -0.627 175.505 176.117 0.025 0.000 1.023 111 I CA -0.881 60.268 61.300 -0.251 0.000 1.083 111 I CB 2.103 39.712 38.000 -0.652 0.000 1.245 111 I HN 0.464 nan 8.210 nan 0.000 0.434 112 V N 3.578 123.581 119.914 0.148 0.000 2.656 112 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 112 V C -0.584 175.703 176.094 0.322 0.000 1.051 112 V CA -0.727 61.747 62.300 0.291 0.000 0.893 112 V CB 2.062 33.961 31.823 0.127 0.000 0.999 112 V HN 0.852 nan 8.190 nan 0.000 0.426 113 M N 4.104 123.832 119.600 0.213 0.000 2.181 113 M HA 0.714 5.194 4.480 -0.000 0.000 0.323 113 M C 0.352 176.621 176.300 -0.051 0.000 1.004 113 M CA -0.191 55.136 55.300 0.045 0.000 0.941 113 M CB 1.212 33.661 32.600 -0.252 0.000 1.579 113 M HN 1.112 nan 8.290 nan 0.000 0.427 114 G N 4.124 112.924 108.800 -0.000 0.000 2.539 114 G HA2 0.307 4.266 3.960 -0.000 0.000 0.258 114 G HA3 0.307 4.266 3.960 -0.000 0.000 0.258 114 G C -0.499 174.353 174.900 -0.080 0.000 1.202 114 G CA -0.567 44.520 45.100 -0.022 0.000 0.851 114 G HN 0.759 nan 8.290 nan 0.000 0.556 115 K N -0.323 120.025 120.400 -0.088 0.000 2.233 115 K HA 0.126 4.445 4.320 -0.000 0.000 0.239 115 K C 0.605 177.252 176.600 0.078 0.000 1.064 115 K CA -0.277 55.941 56.287 -0.115 0.000 0.884 115 K CB 0.527 32.977 32.500 -0.083 0.000 1.166 115 K HN 0.645 nan 8.250 nan 0.000 0.512 116 E N -0.133 120.172 120.200 0.175 0.000 2.415 116 E HA -0.016 4.333 4.350 -0.000 0.000 0.263 116 E C 0.480 177.112 176.600 0.052 0.000 0.995 116 E CA 0.785 57.323 56.400 0.231 0.000 0.915 116 E CB 0.144 29.968 29.700 0.207 0.000 0.951 116 E HN 0.697 nan 8.360 nan 0.000 0.449 117 G N 2.857 111.657 108.800 0.000 0.000 2.225 117 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 117 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 117 G C 0.220 174.959 174.900 -0.270 0.000 0.988 117 G CA 0.123 45.155 45.100 -0.113 0.000 0.625 117 G HN 0.546 nan 8.290 nan 0.000 0.527 118 V N 4.127 123.946 119.914 -0.159 0.000 2.521 118 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 118 V C 1.054 177.048 176.094 -0.167 0.000 1.034 118 V CA -0.668 61.523 62.300 -0.181 0.000 1.045 118 V CB 0.501 32.291 31.823 -0.056 0.000 0.974 118 V HN 0.356 nan 8.190 nan 0.000 0.480 119 H N 3.716 122.803 119.070 0.027 0.000 2.690 119 H HA 0.108 4.664 4.556 -0.000 0.000 0.365 119 H C 1.388 176.729 175.328 0.021 0.000 1.142 119 H CA 0.466 56.527 56.048 0.021 0.000 1.417 119 H CB 0.900 30.670 29.762 0.013 0.000 1.446 119 H HN 0.734 nan 8.280 nan 0.000 0.599 120 G N 1.580 110.471 108.800 0.151 0.000 2.422 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 120 G C 1.769 176.708 174.900 0.065 0.000 1.146 120 G CA 0.650 45.799 45.100 0.082 0.000 0.769 120 G HN 0.688 nan 8.290 nan 0.000 0.547 121 G N 0.347 109.187 108.800 0.067 0.000 2.440 121 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 121 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 121 G C 1.837 176.764 174.900 0.045 0.000 1.154 121 G CA 1.767 46.886 45.100 0.032 0.000 0.767 121 G HN 0.382 nan 8.290 nan 0.000 0.552 122 T N 1.390 115.992 114.554 0.080 0.000 2.652 122 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 122 T C 2.423 177.159 174.700 0.059 0.000 1.039 122 T CA 1.167 63.310 62.100 0.073 0.000 1.153 122 T CB -0.238 68.682 68.868 0.086 0.000 0.863 122 T HN 0.180 nan 8.240 nan 0.000 0.428 123 L N 1.378 122.635 121.223 0.058 0.000 2.156 123 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 123 L C 2.741 179.640 176.870 0.048 0.000 1.095 123 L CA 0.853 55.724 54.840 0.052 0.000 0.770 123 L CB -0.660 41.429 42.059 0.051 0.000 0.914 123 L HN 0.321 nan 8.230 nan 0.000 0.439 124 N N 0.691 119.414 118.700 0.038 0.000 2.084 124 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 124 N C 1.697 177.247 175.510 0.066 0.000 1.030 124 N CA 1.343 54.410 53.050 0.027 0.000 0.849 124 N CB 0.184 38.669 38.487 -0.004 0.000 1.012 124 N HN 0.189 nan 8.380 nan 0.000 0.423 125 K N 1.294 121.732 120.400 0.064 0.000 2.296 125 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 125 K C 1.888 178.577 176.600 0.149 0.000 1.048 125 K CA 0.375 56.733 56.287 0.119 0.000 0.966 125 K CB -0.135 32.406 32.500 0.068 0.000 0.754 125 K HN 0.336 nan 8.250 nan 0.000 0.466 126 K N 0.981 121.439 120.400 0.097 0.000 2.025 126 K HA -0.048 4.271 4.320 -0.000 0.000 0.207 126 K C 2.040 178.687 176.600 0.077 0.000 1.049 126 K CA 1.201 57.536 56.287 0.079 0.000 0.933 126 K CB -0.018 32.519 32.500 0.062 0.000 0.714 126 K HN 0.033 nan 8.250 nan 0.000 0.438 127 A N 0.320 123.183 122.820 0.071 0.000 1.873 127 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 127 A C 2.069 179.687 177.584 0.057 0.000 1.186 127 A CA 1.362 53.423 52.037 0.040 0.000 0.616 127 A CB -0.958 18.048 19.000 0.010 0.000 0.823 127 A HN 0.567 nan 8.150 nan 0.000 0.442 128 Y N 0.933 121.221 120.300 -0.019 0.000 2.114 128 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 128 Y C 2.379 178.286 175.900 0.012 0.000 1.165 128 Y CA 2.321 60.413 58.100 -0.014 0.000 1.148 128 Y CB -0.123 38.331 38.460 -0.010 0.000 0.972 128 Y HN 0.324 nan 8.280 nan 0.000 0.504 129 E N 0.021 120.252 120.200 0.052 0.000 2.058 129 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 129 E C 2.216 178.801 176.600 -0.026 0.000 0.997 129 E CA 1.379 57.768 56.400 -0.019 0.000 0.801 129 E CB -0.769 28.976 29.700 0.075 0.000 0.746 129 E HN 0.492 nan 8.360 nan 0.000 0.450 130 L N 0.734 121.965 121.223 0.013 0.000 2.093 130 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 130 L C 2.151 179.033 176.870 0.020 0.000 1.085 130 L CA 1.834 56.709 54.840 0.059 0.000 0.755 130 L CB -0.682 41.412 42.059 0.057 0.000 0.904 130 L HN 0.034 nan 8.230 nan 0.000 0.435 131 A N -0.745 122.032 122.820 -0.073 0.000 1.902 131 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 131 A C 2.214 179.711 177.584 -0.145 0.000 1.181 131 A CA 1.801 53.768 52.037 -0.117 0.000 0.623 131 A CB -0.957 17.957 19.000 -0.144 0.000 0.818 131 A HN 0.445 nan 8.150 nan 0.000 0.443 132 L N -1.556 119.522 121.223 -0.242 0.000 2.046 132 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 132 L C 2.286 179.110 176.870 -0.077 0.000 1.077 132 L CA 2.305 57.000 54.840 -0.242 0.000 0.747 132 L CB -0.919 40.891 42.059 -0.415 0.000 0.896 132 L HN 0.536 nan 8.230 nan 0.000 0.432 133 Y N -0.320 119.913 120.300 -0.112 0.000 2.145 133 Y HA -0.228 4.322 4.550 -0.001 0.000 0.286 133 Y C 2.192 178.078 175.900 -0.024 0.000 1.145 133 Y CA 1.983 60.057 58.100 -0.042 0.000 1.148 133 Y CB -0.397 38.061 38.460 -0.004 0.000 0.981 133 Y HN 0.185 nan 8.280 nan 0.000 0.507 134 L N -0.260 120.862 121.223 -0.170 0.000 2.046 134 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 134 L C 2.626 179.401 176.870 -0.158 0.000 1.077 134 L CA 1.631 56.349 54.840 -0.202 0.000 0.747 134 L CB -0.571 41.442 42.059 -0.077 0.000 0.896 134 L HN 0.147 nan 8.230 nan 0.000 0.432 135 R N -0.040 120.390 120.500 -0.116 0.000 2.073 135 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 135 R C 2.397 178.643 176.300 -0.090 0.000 1.134 135 R CA 1.228 57.281 56.100 -0.079 0.000 0.952 135 R CB -0.282 29.978 30.300 -0.067 0.000 0.850 135 R HN 0.314 nan 8.270 nan 0.000 0.433 136 R N 0.109 120.539 120.500 -0.116 0.000 2.193 136 R HA 0.003 4.342 4.340 -0.000 0.000 0.229 136 R C 0.607 176.830 176.300 -0.127 0.000 1.110 136 R CA 0.858 56.899 56.100 -0.098 0.000 0.988 136 R CB 0.130 30.387 30.300 -0.072 0.000 0.871 136 R HN 0.010 nan 8.270 nan 0.000 0.458 137 S N 0.922 116.497 115.700 -0.208 0.000 2.738 137 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 137 S C -0.008 174.529 174.600 -0.104 0.000 1.311 137 S CA 0.016 58.101 58.200 -0.192 0.000 1.249 137 S CB -0.021 62.967 63.200 -0.354 0.000 1.030 137 S HN 0.446 nan 8.310 nan 0.000 0.512 138 D N 0.000 120.362 120.400 -0.064 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 138 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 138 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683