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 3mpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGASWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEILA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.107 42.059 0.080 0.000 0.961 2 P HA 0.281 nan 4.420 nan 0.000 0.269 2 P C -0.097 177.262 177.300 0.099 0.000 1.209 2 P CA -0.314 62.803 63.100 0.027 0.000 0.776 2 P CB 0.728 32.389 31.700 -0.064 0.000 0.876 3 D N -0.552 119.868 120.400 0.032 0.000 2.178 3 D HA -0.033 4.608 4.640 0.002 0.000 0.202 3 D C 0.066 176.399 176.300 0.055 0.000 0.974 3 D CA 1.344 55.373 54.000 0.048 0.000 0.841 3 D CB 0.129 40.918 40.800 -0.018 0.000 0.953 3 D HN 0.255 nan 8.370 nan 0.000 0.478 4 S N -0.852 114.770 115.700 -0.130 0.000 2.549 4 S HA 0.605 5.076 4.470 0.002 0.000 0.280 4 S C -0.665 173.585 174.600 -0.583 0.000 1.109 4 S CA -0.807 57.174 58.200 -0.366 0.000 0.905 4 S CB 3.128 66.192 63.200 -0.226 0.000 1.081 4 S HN -0.190 nan 8.310 nan 0.000 0.477 5 V N 1.964 121.356 119.914 -0.870 0.000 2.841 5 V HA 0.651 4.772 4.120 0.002 0.000 0.310 5 V C -1.400 174.410 176.094 -0.474 0.000 1.090 5 V CA -0.618 61.241 62.300 -0.736 0.000 0.930 5 V CB 2.209 33.498 31.823 -0.889 0.000 1.014 5 V HN 0.913 nan 8.190 nan 0.000 0.425 6 D N 2.105 122.251 120.400 -0.424 0.000 2.323 6 D HA 0.252 4.893 4.640 0.002 0.000 0.242 6 D C -0.028 176.146 176.300 -0.210 0.000 1.347 6 D CA -0.423 53.448 54.000 -0.215 0.000 0.988 6 D CB 0.975 41.693 40.800 -0.136 0.000 1.314 6 D HN 0.489 nan 8.370 nan 0.000 0.564 7 W N 2.453 123.747 121.300 -0.010 0.000 2.525 7 W HA 0.031 4.692 4.660 0.002 0.000 0.259 7 W C 2.149 178.677 176.519 0.016 0.000 1.253 7 W CA 0.032 57.382 57.345 0.009 0.000 1.262 7 W CB 0.224 29.706 29.460 0.036 0.000 1.122 7 W HN 0.281 nan 8.180 nan 0.000 0.607 8 R N 0.429 121.039 120.500 0.184 0.000 2.096 8 R HA -0.151 4.190 4.340 0.002 0.000 0.235 8 R C 1.663 178.003 176.300 0.066 0.000 1.127 8 R CA 1.595 57.762 56.100 0.112 0.000 0.968 8 R CB -0.499 29.810 30.300 0.016 0.000 0.861 8 R HN 0.320 nan 8.270 nan 0.000 0.440 9 E N 0.394 120.602 120.200 0.014 0.000 2.268 9 E HA -0.145 4.206 4.350 0.002 0.000 0.195 9 E C 1.199 177.806 176.600 0.012 0.000 0.995 9 E CA 0.814 57.207 56.400 -0.012 0.000 0.836 9 E CB 0.162 29.824 29.700 -0.063 0.000 0.763 9 E HN 0.015 nan 8.360 nan 0.000 0.491 10 K N -0.589 119.845 120.400 0.056 0.000 2.417 10 K HA 0.116 4.437 4.320 0.002 0.000 0.196 10 K C 0.609 177.296 176.600 0.145 0.000 1.023 10 K CA 0.467 56.816 56.287 0.104 0.000 1.122 10 K CB 0.691 33.294 32.500 0.171 0.000 0.850 10 K HN 0.186 nan 8.250 nan 0.000 0.521 11 G N -0.192 108.683 108.800 0.126 0.000 2.176 11 G HA2 -0.283 3.679 3.960 0.002 0.000 0.252 11 G HA3 -0.283 3.679 3.960 0.002 0.000 0.252 11 G C 0.724 175.699 174.900 0.125 0.000 1.024 11 G CA 0.421 45.586 45.100 0.109 0.000 0.755 11 G HN 0.378 nan 8.290 nan 0.000 0.507 12 C N -0.170 119.233 119.300 0.172 0.000 3.038 12 C HA 0.549 5.010 4.460 0.002 0.000 0.279 12 C C 1.002 176.060 174.990 0.114 0.000 1.276 12 C CA -0.014 59.084 59.018 0.133 0.000 1.697 12 C CB -0.425 27.404 27.740 0.149 0.000 2.032 12 C HN 0.418 nan 8.230 nan 0.000 0.636 13 V N 1.720 121.721 119.914 0.145 0.000 2.531 13 V HA 0.420 4.541 4.120 0.002 0.000 0.301 13 V C 0.486 176.666 176.094 0.142 0.000 1.034 13 V CA -0.278 62.116 62.300 0.156 0.000 0.865 13 V CB 1.793 33.752 31.823 0.227 0.000 0.995 13 V HN 0.441 nan 8.190 nan 0.000 0.424 14 T N 1.079 115.706 114.554 0.121 0.000 2.754 14 T HA 0.358 4.709 4.350 0.002 0.000 0.286 14 T C 0.226 175.003 174.700 0.128 0.000 0.997 14 T CA -0.595 61.570 62.100 0.109 0.000 0.982 14 T CB 0.813 69.733 68.868 0.087 0.000 1.027 14 T HN 0.828 nan 8.240 nan 0.000 0.529 15 E N 0.598 120.868 120.200 0.116 0.000 2.436 15 E HA 0.062 4.413 4.350 0.002 0.000 0.262 15 E C -0.436 176.229 176.600 0.107 0.000 1.063 15 E CA -0.537 55.941 56.400 0.131 0.000 0.944 15 E CB 0.266 30.040 29.700 0.123 0.000 0.950 15 E HN 0.431 nan 8.360 nan 0.000 0.444 16 V N 3.021 123.004 119.914 0.115 0.000 2.655 16 V HA 0.010 4.132 4.120 0.002 0.000 0.300 16 V C 0.763 176.851 176.094 -0.009 0.000 1.044 16 V CA 0.115 62.424 62.300 0.014 0.000 1.095 16 V CB 0.545 32.377 31.823 0.016 0.000 0.952 16 V HN 0.558 nan 8.190 nan 0.000 0.485 17 K N 3.248 123.567 120.400 -0.134 0.000 2.168 17 K HA 0.468 4.789 4.320 0.002 0.000 0.239 17 K C -0.946 175.479 176.600 -0.291 0.000 0.999 17 K CA -0.744 55.409 56.287 -0.223 0.000 0.900 17 K CB 1.565 33.847 32.500 -0.363 0.000 1.111 17 K HN 0.594 nan 8.250 nan 0.000 0.452 18 Y N 1.887 121.939 120.300 -0.414 0.000 2.332 18 Y HA 0.086 4.637 4.550 0.002 0.000 0.326 18 Y C 1.134 176.862 175.900 -0.287 0.000 0.978 18 Y CA -0.483 57.443 58.100 -0.290 0.000 1.205 18 Y CB 1.119 39.496 38.460 -0.139 0.000 1.131 18 Y HN 0.621 nan 8.280 nan 0.000 0.462 19 Q N 4.435 123.812 119.800 -0.704 0.000 2.378 19 Q HA 0.256 4.597 4.340 0.002 0.000 0.205 19 Q C 1.190 177.058 176.000 -0.220 0.000 0.954 19 Q CA 0.750 56.326 55.803 -0.379 0.000 0.901 19 Q CB 0.152 28.766 28.738 -0.206 0.000 0.981 19 Q HN 0.947 nan 8.270 nan 0.000 0.483 20 G N 1.324 109.548 108.800 -0.960 0.000 2.566 20 G HA2 -0.359 3.603 3.960 0.002 0.000 0.280 20 G HA3 -0.359 3.603 3.960 0.002 0.000 0.280 20 G C 0.328 175.061 174.900 -0.277 0.000 1.225 20 G CA 0.291 44.966 45.100 -0.709 0.000 0.966 20 G HN 0.383 nan 8.290 nan 0.000 0.560 21 S N -0.432 115.192 115.700 -0.125 0.000 2.710 21 S HA 0.312 4.783 4.470 0.002 0.000 0.224 21 S C 0.543 175.125 174.600 -0.029 0.000 0.948 21 S CA 0.612 58.765 58.200 -0.078 0.000 0.949 21 S CB -0.404 62.761 63.200 -0.058 0.000 0.778 21 S HN 1.088 nan 8.310 nan 0.000 0.498 22 c N 1.979 120.588 118.600 0.014 0.000 2.298 22 c HA 0.720 5.291 4.570 0.002 0.000 0.323 22 c C 1.207 175.372 174.090 0.124 0.000 1.284 22 c CA -0.847 55.523 56.329 0.068 0.000 1.577 22 c CB -0.349 42.209 42.510 0.081 0.000 2.249 22 c HN 0.472 nan 8.230 nan 0.000 0.497 23 G N 4.589 113.460 108.800 0.119 0.000 3.102 23 G HA2 0.438 4.399 3.960 0.002 0.000 0.264 23 G HA3 0.438 4.399 3.960 0.002 0.000 0.264 23 G C 0.682 175.708 174.900 0.210 0.000 0.788 23 G CA 0.436 45.633 45.100 0.161 0.000 2.029 23 G HN 1.370 nan 8.290 nan 0.000 0.608 24 A N 0.979 123.882 122.820 0.139 0.000 2.545 24 A HA 0.392 4.713 4.320 0.002 0.000 0.277 24 A C 2.174 179.617 177.584 -0.236 0.000 1.301 24 A CA 0.634 52.588 52.037 -0.138 0.000 0.935 24 A CB -0.090 18.852 19.000 -0.097 0.000 1.093 24 A HN 0.739 nan 8.150 nan 0.000 0.519 25 S N 0.529 116.213 115.700 -0.028 0.000 2.383 25 S HA -0.235 4.237 4.470 0.002 0.000 0.229 25 S C 1.938 176.422 174.600 -0.193 0.000 1.030 25 S CA 1.368 59.485 58.200 -0.139 0.000 1.002 25 S CB -0.970 61.980 63.200 -0.418 0.000 0.829 25 S HN 0.922 nan 8.310 nan 0.000 0.467 26 W N 2.396 123.581 121.300 -0.192 0.000 2.342 26 W HA -0.005 4.656 4.660 0.002 0.000 0.297 26 W C 2.213 178.587 176.519 -0.242 0.000 1.213 26 W CA 0.963 58.173 57.345 -0.225 0.000 1.251 26 W CB -1.445 27.869 29.460 -0.244 0.000 1.136 26 W HN 0.455 nan 8.180 nan 0.000 0.526 27 A N 0.857 122.942 122.820 -1.224 0.000 1.898 27 A HA -0.063 4.258 4.320 0.002 0.000 0.216 27 A C 1.940 179.078 177.584 -0.743 0.000 1.181 27 A CA 1.486 52.792 52.037 -1.220 0.000 0.620 27 A CB -1.422 16.611 19.000 -1.611 0.000 0.819 27 A HN 0.234 nan 8.150 nan 0.000 0.442 28 F N 0.001 119.641 119.950 -0.515 0.000 2.146 28 F HA -0.136 4.392 4.527 0.002 0.000 0.298 28 F C 2.980 178.628 175.800 -0.253 0.000 1.096 28 F CA 1.479 59.260 58.000 -0.366 0.000 1.275 28 F CB -0.316 38.457 39.000 -0.378 0.000 1.008 28 F HN 0.269 nan 8.300 nan 0.000 0.480 29 S N 0.052 115.705 115.700 -0.078 0.000 2.359 29 S HA -0.227 4.244 4.470 0.002 0.000 0.224 29 S C 2.288 176.880 174.600 -0.014 0.000 1.035 29 S CA 1.298 59.466 58.200 -0.053 0.000 1.018 29 S CB -0.563 62.593 63.200 -0.074 0.000 0.876 29 S HN 0.308 nan 8.310 nan 0.000 0.448 30 A N 1.331 124.085 122.820 -0.110 0.000 1.858 30 A HA -0.025 4.296 4.320 0.002 0.000 0.216 30 A C 2.486 180.136 177.584 0.109 0.000 1.190 30 A CA 2.071 54.057 52.037 -0.085 0.000 0.617 30 A CB -1.344 17.409 19.000 -0.412 0.000 0.827 30 A HN 0.994 nan 8.150 nan 0.000 0.443 31 V N -1.556 118.331 119.914 -0.045 0.000 2.407 31 V HA -0.053 4.069 4.120 0.002 0.000 0.248 31 V C 2.351 178.467 176.094 0.037 0.000 1.055 31 V CA 2.057 64.348 62.300 -0.016 0.000 1.049 31 V CB -1.846 29.906 31.823 -0.119 0.000 0.662 31 V HN 0.424 nan 8.190 nan 0.000 0.455 32 G N 0.184 109.008 108.800 0.039 0.000 2.446 32 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 32 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 32 G C 1.748 176.685 174.900 0.063 0.000 1.168 32 G CA 1.433 46.567 45.100 0.056 0.000 0.771 32 G HN 0.908 nan 8.290 nan 0.000 0.551 33 A N 0.180 123.063 122.820 0.106 0.000 1.902 33 A HA 0.096 4.417 4.320 0.002 0.000 0.217 33 A C 2.350 179.953 177.584 0.032 0.000 1.181 33 A CA 1.638 53.730 52.037 0.091 0.000 0.623 33 A CB -0.413 18.716 19.000 0.214 0.000 0.818 33 A HN 0.404 nan 8.150 nan 0.000 0.443 34 L N -0.023 121.248 121.223 0.081 0.000 2.156 34 L HA -0.063 4.279 4.340 0.002 0.000 0.208 34 L C 2.113 178.989 176.870 0.010 0.000 1.095 34 L CA 2.058 56.915 54.840 0.030 0.000 0.770 34 L CB -0.621 41.489 42.059 0.085 0.000 0.914 34 L HN 0.506 nan 8.230 nan 0.000 0.439 35 E N -0.501 119.712 120.200 0.023 0.000 2.097 35 E HA -0.272 4.079 4.350 0.002 0.000 0.196 35 E C 2.188 178.785 176.600 -0.006 0.000 1.000 35 E CA 1.400 57.811 56.400 0.018 0.000 0.804 35 E CB -0.301 29.420 29.700 0.034 0.000 0.740 35 E HN 0.645 nan 8.360 nan 0.000 0.454 36 A N 0.926 123.722 122.820 -0.040 0.000 1.902 36 A HA -0.213 4.108 4.320 0.002 0.000 0.217 36 A C 2.089 179.597 177.584 -0.126 0.000 1.181 36 A CA 1.163 53.136 52.037 -0.107 0.000 0.623 36 A CB -0.283 18.584 19.000 -0.221 0.000 0.818 36 A HN 0.110 nan 8.150 nan 0.000 0.443 37 Q N -0.849 118.885 119.800 -0.110 0.000 2.119 37 Q HA -0.132 4.209 4.340 0.002 0.000 0.201 37 Q C 2.073 178.046 176.000 -0.046 0.000 0.972 37 Q CA 1.275 57.023 55.803 -0.091 0.000 0.847 37 Q CB -0.673 28.020 28.738 -0.074 0.000 0.903 37 Q HN 0.589 nan 8.270 nan 0.000 0.433 38 L N 1.395 122.603 121.223 -0.024 0.000 2.046 38 L HA -0.192 4.149 4.340 0.002 0.000 0.208 38 L C 2.284 179.157 176.870 0.004 0.000 1.077 38 L CA 1.919 56.758 54.840 -0.002 0.000 0.747 38 L CB -0.516 41.551 42.059 0.013 0.000 0.896 38 L HN 0.016 nan 8.230 nan 0.000 0.432 39 K N -0.203 120.198 120.400 0.002 0.000 2.026 39 K HA -0.145 4.177 4.320 0.002 0.000 0.208 39 K C 1.982 178.591 176.600 0.015 0.000 1.048 39 K CA 1.941 58.237 56.287 0.016 0.000 0.929 39 K CB -0.692 31.824 32.500 0.026 0.000 0.713 39 K HN 0.426 nan 8.250 nan 0.000 0.439 40 L N 0.414 121.632 121.223 -0.009 0.000 2.083 40 L HA -0.154 4.187 4.340 0.002 0.000 0.209 40 L C 2.615 179.491 176.870 0.009 0.000 1.083 40 L CA 1.742 56.581 54.840 -0.001 0.000 0.752 40 L CB -0.381 41.649 42.059 -0.048 0.000 0.899 40 L HN 0.263 nan 8.230 nan 0.000 0.433 41 K N -0.360 120.040 120.400 0.002 0.000 2.098 41 K HA -0.109 4.212 4.320 0.002 0.000 0.203 41 K C 1.949 178.558 176.600 0.015 0.000 1.051 41 K CA 1.683 57.974 56.287 0.008 0.000 0.957 41 K CB 0.102 32.604 32.500 0.003 0.000 0.738 41 K HN 0.319 nan 8.250 nan 0.000 0.447 42 T N -4.395 110.170 114.554 0.017 0.000 2.990 42 T HA 0.266 4.617 4.350 0.002 0.000 0.250 42 T C 1.344 176.060 174.700 0.026 0.000 1.041 42 T CA 0.436 62.549 62.100 0.021 0.000 1.010 42 T CB 0.647 69.528 68.868 0.023 0.000 1.003 42 T HN 0.375 nan 8.240 nan 0.000 0.499 43 G N 1.532 110.349 108.800 0.029 0.000 2.179 43 G HA2 -0.232 3.730 3.960 0.002 0.000 0.260 43 G HA3 -0.232 3.730 3.960 0.002 0.000 0.260 43 G C -0.085 174.836 174.900 0.035 0.000 0.977 43 G CA 0.225 45.346 45.100 0.034 0.000 0.641 43 G HN 0.678 nan 8.290 nan 0.000 0.533 44 K N -0.231 120.189 120.400 0.034 0.000 2.206 44 K HA 0.652 4.973 4.320 0.002 0.000 0.264 44 K C -0.767 175.856 176.600 0.039 0.000 0.967 44 K CA -0.981 55.327 56.287 0.036 0.000 0.844 44 K CB 2.195 34.716 32.500 0.035 0.000 1.099 44 K HN 0.080 nan 8.250 nan 0.000 0.441 45 L N 4.109 125.358 121.223 0.044 0.000 2.265 45 L HA 0.357 4.699 4.340 0.002 0.000 0.289 45 L C -1.299 175.600 176.870 0.048 0.000 1.033 45 L CA -0.382 54.486 54.840 0.048 0.000 0.814 45 L CB 1.293 43.386 42.059 0.056 0.000 1.203 45 L HN 0.328 nan 8.230 nan 0.000 0.423 46 V N 3.897 123.840 119.914 0.048 0.000 2.623 46 V HA 0.417 4.538 4.120 0.002 0.000 0.304 46 V C 0.043 176.168 176.094 0.051 0.000 1.054 46 V CA -0.703 61.627 62.300 0.050 0.000 0.882 46 V CB 2.073 33.926 31.823 0.050 0.000 1.002 46 V HN 0.783 nan 8.190 nan 0.000 0.424 47 S N 5.517 121.249 115.700 0.054 0.000 2.533 47 S HA 0.482 4.953 4.470 0.002 0.000 0.282 47 S C -0.144 174.482 174.600 0.043 0.000 1.304 47 S CA -0.175 58.056 58.200 0.052 0.000 1.063 47 S CB 0.104 63.341 63.200 0.062 0.000 0.881 47 S HN 0.448 nan 8.310 nan 0.000 0.493 48 L N 1.968 123.205 121.223 0.024 0.000 2.352 48 L HA 0.469 4.811 4.340 0.002 0.000 0.269 48 L C 0.707 177.549 176.870 -0.047 0.000 1.034 48 L CA -0.698 54.148 54.840 0.010 0.000 0.806 48 L CB 1.311 43.377 42.059 0.012 0.000 1.244 48 L HN 0.496 nan 8.230 nan 0.000 0.447 49 S N 0.578 116.243 115.700 -0.059 0.000 2.416 49 S HA 0.274 4.745 4.470 0.002 0.000 0.302 49 S C 0.972 175.380 174.600 -0.319 0.000 1.120 49 S CA -0.156 57.952 58.200 -0.154 0.000 1.067 49 S CB 0.792 63.904 63.200 -0.146 0.000 1.057 49 S HN 0.682 nan 8.310 nan 0.000 0.518 50 A N 4.532 127.084 122.820 -0.446 0.000 1.933 50 A HA -0.109 4.213 4.320 0.002 0.000 0.218 50 A C 2.072 179.310 177.584 -0.576 0.000 1.175 50 A CA 1.662 53.256 52.037 -0.738 0.000 0.628 50 A CB -0.708 17.383 19.000 -1.515 0.000 0.814 50 A HN 0.763 nan 8.150 nan 0.000 0.444 51 Q N 0.439 120.017 119.800 -0.371 0.000 2.084 51 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 51 Q C 1.816 177.432 176.000 -0.640 0.000 0.978 51 Q CA 2.125 57.723 55.803 -0.342 0.000 0.844 51 Q CB -0.647 27.982 28.738 -0.182 0.000 0.898 51 Q HN 0.816 nan 8.270 nan 0.000 0.426 52 N N -1.176 116.928 118.700 -0.993 0.000 2.061 52 N HA -0.197 4.545 4.740 0.002 0.000 0.193 52 N C 1.550 176.803 175.510 -0.427 0.000 1.030 52 N CA 1.368 53.921 53.050 -0.829 0.000 0.856 52 N CB -0.088 38.132 38.487 -0.445 0.000 1.023 52 N HN 0.273 nan 8.380 nan 0.000 0.424 53 L N 0.016 120.983 121.223 -0.427 0.000 2.027 53 L HA -0.120 4.221 4.340 0.002 0.000 0.206 53 L C 2.370 179.067 176.870 -0.289 0.000 1.074 53 L CA 0.647 55.238 54.840 -0.415 0.000 0.745 53 L CB -0.507 41.262 42.059 -0.484 0.000 0.898 53 L HN 0.090 nan 8.230 nan 0.000 0.433 54 V N 0.106 119.815 119.914 -0.341 0.000 2.332 54 V HA -0.311 3.810 4.120 0.002 0.000 0.248 54 V C 1.996 178.074 176.094 -0.027 0.000 1.055 54 V CA 2.058 64.292 62.300 -0.111 0.000 1.038 54 V CB -0.506 31.230 31.823 -0.147 0.000 0.651 54 V HN 0.461 nan 8.190 nan 0.000 0.450 55 D N -1.391 118.957 120.400 -0.087 0.000 2.249 55 D HA -0.036 4.605 4.640 0.002 0.000 0.205 55 D C 1.843 178.126 176.300 -0.030 0.000 0.962 55 D CA 1.322 55.319 54.000 -0.005 0.000 0.860 55 D CB -0.004 40.860 40.800 0.108 0.000 0.955 55 D HN 0.515 nan 8.370 nan 0.000 0.505 56 c N -0.768 117.728 118.600 -0.173 0.000 3.123 56 c HA 0.222 4.793 4.570 0.002 0.000 0.399 56 c C 1.363 175.134 174.090 -0.532 0.000 1.320 56 c CA -0.542 55.624 56.329 -0.272 0.000 1.949 56 c CB -0.010 42.347 42.510 -0.255 0.000 2.692 56 c HN 0.108 nan 8.230 nan 0.000 0.623 57 S N 2.123 117.403 115.700 -0.701 0.000 3.363 57 S HA 0.353 4.824 4.470 0.002 0.000 0.267 57 S C 0.688 175.244 174.600 -0.073 0.000 1.288 57 S CA 0.159 58.033 58.200 -0.544 0.000 0.948 57 S CB -0.470 62.380 63.200 -0.583 0.000 1.397 57 S HN 0.715 nan 8.310 nan 0.000 0.493 58 T N 1.962 116.563 114.554 0.078 0.000 2.121 58 T HA 0.405 4.756 4.350 0.002 0.000 0.197 58 T C 1.070 175.809 174.700 0.065 0.000 0.822 58 T CA -0.309 61.820 62.100 0.048 0.000 1.195 58 T CB -0.421 68.466 68.868 0.031 0.000 3.009 58 T HN 0.296 nan 8.240 nan 0.000 0.449 59 E N 0.797 121.013 120.200 0.027 0.000 2.153 59 E HA -0.026 4.325 4.350 0.002 0.000 0.194 59 E C 2.295 178.871 176.600 -0.040 0.000 0.988 59 E CA 0.993 57.386 56.400 -0.012 0.000 0.811 59 E CB -0.348 29.342 29.700 -0.018 0.000 0.746 59 E HN 0.333 nan 8.360 nan 0.000 0.466 60 K N -0.472 119.887 120.400 -0.069 0.000 2.280 60 K HA -0.085 4.237 4.320 0.002 0.000 0.202 60 K C 1.133 177.485 176.600 -0.412 0.000 1.047 60 K CA 1.030 57.166 56.287 -0.251 0.000 0.942 60 K CB -0.411 31.881 32.500 -0.347 0.000 0.739 60 K HN 0.428 nan 8.250 nan 0.000 0.457 61 Y N -0.811 119.475 120.300 -0.024 0.000 2.507 61 Y HA 0.328 4.879 4.550 0.002 0.000 0.254 61 Y C 1.684 177.559 175.900 -0.041 0.000 1.171 61 Y CA -0.005 58.077 58.100 -0.030 0.000 1.238 61 Y CB 0.575 39.020 38.460 -0.024 0.000 1.148 61 Y HN 0.287 nan 8.280 nan 0.000 0.525 62 G N 0.470 109.297 108.800 0.044 0.000 2.148 62 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 62 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 62 G C -0.105 174.768 174.900 -0.045 0.000 0.981 62 G CA 0.009 45.139 45.100 0.050 0.000 0.670 62 G HN 0.300 nan 8.290 nan 0.000 0.528 63 N N -0.038 118.569 118.700 -0.155 0.000 2.492 63 N HA 0.559 5.300 4.740 0.002 0.000 0.289 63 N C 0.534 175.879 175.510 -0.275 0.000 1.133 63 N CA -0.315 52.471 53.050 -0.439 0.000 0.961 63 N CB 1.183 39.241 38.487 -0.715 0.000 1.186 63 N HN 0.257 nan 8.380 nan 0.000 0.493 64 K N 0.579 120.797 120.400 -0.304 0.000 2.792 64 K HA 0.251 4.572 4.320 0.002 0.000 0.207 64 K C 0.833 177.427 176.600 -0.009 0.000 1.103 64 K CA -0.354 55.856 56.287 -0.128 0.000 1.048 64 K CB 0.430 32.849 32.500 -0.134 0.000 0.777 64 K HN 0.812 nan 8.250 nan 0.000 0.468 65 G N 1.243 110.111 108.800 0.115 0.000 2.660 65 G HA2 -0.413 3.548 3.960 0.002 0.000 0.321 65 G HA3 -0.413 3.548 3.960 0.002 0.000 0.321 65 G C 1.086 176.166 174.900 0.300 0.000 1.246 65 G CA 0.624 45.889 45.100 0.273 0.000 1.000 65 G HN 0.405 nan 8.290 nan 0.000 0.550 66 c N 1.641 120.331 118.600 0.150 0.000 2.466 66 c HA 0.151 4.722 4.570 0.002 0.000 0.283 66 c C 1.928 176.081 174.090 0.104 0.000 1.472 66 c CA 0.938 57.342 56.329 0.124 0.000 1.765 66 c CB -1.323 41.221 42.510 0.055 0.000 1.724 66 c HN 0.542 nan 8.230 nan 0.000 0.560 67 N N 0.582 119.326 118.700 0.074 0.000 2.273 67 N HA 0.300 5.041 4.740 0.002 0.000 0.231 67 N C 0.606 176.095 175.510 -0.033 0.000 1.134 67 N CA 0.769 53.828 53.050 0.016 0.000 0.856 67 N CB 0.703 39.178 38.487 -0.019 0.000 1.068 67 N HN 0.613 nan 8.380 nan 0.000 0.510 68 G N -1.051 107.761 108.800 0.020 0.000 2.497 68 G HA2 0.297 4.258 3.960 0.002 0.000 0.686 68 G HA3 0.297 4.258 3.960 0.002 0.000 0.686 68 G C -0.500 173.938 174.900 -0.770 0.000 1.288 68 G CA -0.600 44.396 45.100 -0.174 0.000 0.899 68 G HN 0.466 nan 8.290 nan 0.000 0.608 69 G N -1.541 106.454 108.800 -1.342 0.000 2.428 69 G HA2 0.726 4.687 3.960 0.002 0.000 0.304 69 G HA3 0.726 4.687 3.960 0.002 0.000 0.304 69 G C -1.541 172.535 174.900 -1.373 0.000 1.303 69 G CA -0.498 43.444 45.100 -1.929 0.000 0.825 69 G HN 1.127 nan 8.290 nan 0.000 0.484 70 F N 0.064 119.579 119.950 -0.726 0.000 2.508 70 F HA 0.523 5.051 4.527 0.002 0.000 0.325 70 F C 1.439 177.101 175.800 -0.230 0.000 1.090 70 F CA -0.920 56.871 58.000 -0.348 0.000 0.945 70 F CB 2.346 41.162 39.000 -0.307 0.000 1.156 70 F HN 0.294 nan 8.300 nan 0.000 0.463 71 M N 0.507 120.094 119.600 -0.022 0.000 2.175 71 M HA -0.126 4.356 4.480 0.002 0.000 0.264 71 M C 2.303 178.175 176.300 -0.713 0.000 1.063 71 M CA 1.983 57.075 55.300 -0.347 0.000 1.119 71 M CB -0.809 31.608 32.600 -0.305 0.000 1.377 71 M HN 0.807 nan 8.290 nan 0.000 0.415 72 T N -2.602 111.719 114.554 -0.389 0.000 2.746 72 T HA -0.150 4.201 4.350 0.002 0.000 0.267 72 T C 1.864 176.252 174.700 -0.519 0.000 1.039 72 T CA 1.904 63.677 62.100 -0.545 0.000 1.142 72 T CB -1.346 67.320 68.868 -0.336 0.000 0.866 72 T HN 0.541 nan 8.240 nan 0.000 0.444 73 T N -0.012 114.404 114.554 -0.231 0.000 3.023 73 T HA 0.353 4.704 4.350 0.002 0.000 0.266 73 T C 2.280 176.918 174.700 -0.105 0.000 1.093 73 T CA 0.751 62.822 62.100 -0.048 0.000 1.129 73 T CB -0.655 68.269 68.868 0.094 0.000 0.899 73 T HN 0.513 nan 8.240 nan 0.000 0.491 74 A N 1.479 124.192 122.820 -0.177 0.000 1.877 74 A HA 0.105 4.426 4.320 0.002 0.000 0.216 74 A C 1.943 179.456 177.584 -0.118 0.000 1.186 74 A CA 1.314 53.269 52.037 -0.136 0.000 0.620 74 A CB -1.098 17.830 19.000 -0.120 0.000 0.822 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 F N -0.186 119.690 119.950 -0.125 0.000 2.126 75 F HA -0.174 4.354 4.527 0.001 0.000 0.299 75 F C 2.546 178.314 175.800 -0.053 0.000 1.096 75 F CA 1.568 59.494 58.000 -0.123 0.000 1.255 75 F CB -1.152 37.703 39.000 -0.240 0.000 0.997 75 F HN 0.271 nan 8.300 nan 0.000 0.479 76 Q N -0.373 119.499 119.800 0.121 0.000 2.084 76 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 76 Q C 2.153 178.215 176.000 0.103 0.000 0.978 76 Q CA 1.714 57.648 55.803 0.219 0.000 0.844 76 Q CB -0.949 27.988 28.738 0.331 0.000 0.898 76 Q HN 0.532 nan 8.270 nan 0.000 0.426 77 Y N 0.103 120.198 120.300 -0.342 0.000 2.114 77 Y HA -0.226 4.325 4.550 0.001 0.000 0.282 77 Y C 1.691 177.453 175.900 -0.231 0.000 1.165 77 Y CA 2.019 59.751 58.100 -0.613 0.000 1.148 77 Y CB -0.300 37.583 38.460 -0.962 0.000 0.972 77 Y HN 0.181 nan 8.280 nan 0.000 0.504 78 I N -0.213 120.181 120.570 -0.293 0.000 2.286 78 I HA -0.305 3.866 4.170 0.002 0.000 0.248 78 I C 2.318 178.296 176.117 -0.232 0.000 1.115 78 I CA 1.436 62.546 61.300 -0.316 0.000 1.392 78 I CB -0.397 37.586 38.000 -0.028 0.000 1.065 78 I HN 0.260 nan 8.210 nan 0.000 0.418 79 I N 0.728 121.246 120.570 -0.088 0.000 2.142 79 I HA -0.305 3.866 4.170 0.002 0.000 0.240 79 I C 2.130 178.202 176.117 -0.074 0.000 1.078 79 I CA 1.504 62.783 61.300 -0.035 0.000 1.343 79 I CB -0.504 37.532 38.000 0.060 0.000 1.046 79 I HN 0.209 nan 8.210 nan 0.000 0.405 80 D N 0.512 120.872 120.400 -0.067 0.000 2.117 80 D HA -0.204 4.437 4.640 0.002 0.000 0.197 80 D C 1.854 178.068 176.300 -0.144 0.000 0.987 80 D CA 1.349 55.325 54.000 -0.039 0.000 0.829 80 D CB -0.566 40.294 40.800 0.101 0.000 0.961 80 D HN 0.247 nan 8.370 nan 0.000 0.460 81 N N 0.488 118.965 118.700 -0.371 0.000 2.512 81 N HA -0.100 4.641 4.740 0.002 0.000 0.183 81 N C -0.216 175.107 175.510 -0.311 0.000 1.073 81 N CA 0.350 53.112 53.050 -0.480 0.000 0.911 81 N CB 0.053 37.885 38.487 -1.093 0.000 0.964 81 N HN -0.018 nan 8.380 nan 0.000 0.447 82 K N -1.771 118.500 120.400 -0.215 0.000 3.160 82 K HA -0.151 4.170 4.320 0.002 0.000 0.280 82 K C -0.089 176.470 176.600 -0.068 0.000 1.154 82 K CA 0.474 56.700 56.287 -0.101 0.000 0.822 82 K CB -1.888 30.588 32.500 -0.039 0.000 1.239 82 K HN 0.448 nan 8.250 nan 0.000 0.489 83 G N -0.033 108.674 108.800 -0.154 0.000 2.340 83 G HA2 0.455 4.416 3.960 0.002 0.000 0.300 83 G HA3 0.455 4.416 3.960 0.002 0.000 0.300 83 G C -1.887 172.965 174.900 -0.080 0.000 1.488 83 G CA -0.650 44.436 45.100 -0.023 0.000 0.878 83 G HN 0.136 nan 8.290 nan 0.000 0.618 84 I N 0.241 120.888 120.570 0.128 0.000 2.686 84 I HA 0.463 4.634 4.170 0.002 0.000 0.295 84 I C -1.116 175.189 176.117 0.314 0.000 1.114 84 I CA -0.988 60.438 61.300 0.209 0.000 1.038 84 I CB 2.076 40.138 38.000 0.102 0.000 1.238 84 I HN 0.474 nan 8.210 nan 0.000 0.420 85 D N 4.252 124.891 120.400 0.397 0.000 2.344 85 D HA 0.214 4.855 4.640 0.002 0.000 0.244 85 D C -0.044 176.375 176.300 0.198 0.000 1.134 85 D CA 0.101 54.293 54.000 0.319 0.000 0.930 85 D CB 1.447 42.501 40.800 0.423 0.000 1.175 85 D HN 0.574 nan 8.370 nan 0.000 0.437 86 S N -0.174 115.629 115.700 0.172 0.000 2.579 86 S HA -0.036 4.435 4.470 0.002 0.000 0.275 86 S C 0.909 175.572 174.600 0.105 0.000 1.345 86 S CA -0.480 57.789 58.200 0.114 0.000 1.031 86 S CB 1.185 64.442 63.200 0.095 0.000 0.892 86 S HN 0.433 nan 8.310 nan 0.000 0.529 87 D N 2.191 122.633 120.400 0.071 0.000 2.144 87 D HA -0.095 4.546 4.640 0.002 0.000 0.199 87 D C 2.060 178.409 176.300 0.082 0.000 0.984 87 D CA 1.710 55.752 54.000 0.070 0.000 0.834 87 D CB -0.491 40.344 40.800 0.059 0.000 0.955 87 D HN 0.720 nan 8.370 nan 0.000 0.465 88 A N 0.105 122.959 122.820 0.057 0.000 1.883 88 A HA -0.215 4.106 4.320 0.002 0.000 0.217 88 A C 2.369 179.946 177.584 -0.010 0.000 1.186 88 A CA 2.792 54.846 52.037 0.027 0.000 0.624 88 A CB -1.131 17.876 19.000 0.012 0.000 0.822 88 A HN 0.409 nan 8.150 nan 0.000 0.444 89 S N -3.296 112.384 115.700 -0.034 0.000 2.428 89 S HA -0.030 4.441 4.470 0.002 0.000 0.230 89 S C 0.626 175.202 174.600 -0.039 0.000 1.014 89 S CA 1.019 59.116 58.200 -0.172 0.000 0.957 89 S CB -0.222 62.811 63.200 -0.278 0.000 0.784 89 S HN 0.543 nan 8.310 nan 0.000 0.499 90 Y N 3.245 123.520 120.300 -0.041 0.000 2.535 90 Y HA 0.511 5.064 4.550 0.004 0.000 0.351 90 Y C -2.946 172.966 175.900 0.020 0.000 1.050 90 Y CA -3.660 54.441 58.100 0.001 0.000 1.168 90 Y CB 0.833 39.323 38.460 0.050 0.000 1.116 90 Y HN 0.146 nan 8.280 nan 0.000 0.654 91 P HA 0.050 nan 4.420 nan 0.000 0.274 91 P C -0.904 176.517 177.300 0.201 0.000 1.246 91 P CA -0.081 63.127 63.100 0.180 0.000 0.795 91 P CB 1.242 33.013 31.700 0.118 0.000 1.006 92 Y N 1.825 122.160 120.300 0.058 0.000 2.359 92 Y HA 0.149 4.699 4.550 0.002 0.000 0.334 92 Y C 1.178 177.114 175.900 0.060 0.000 1.058 92 Y CA 0.324 58.447 58.100 0.040 0.000 1.244 92 Y CB 0.689 39.204 38.460 0.092 0.000 1.187 92 Y HN 0.178 nan 8.280 nan 0.000 0.510 93 K N 4.599 124.699 120.400 -0.499 0.000 2.374 93 K HA 0.319 4.641 4.320 0.002 0.000 0.202 93 K C 0.597 176.879 176.600 -0.531 0.000 1.040 93 K CA 0.475 56.543 56.287 -0.365 0.000 1.085 93 K CB 0.333 32.730 32.500 -0.171 0.000 0.873 93 K HN 0.791 nan 8.250 nan 0.000 0.539 94 A N 1.732 123.877 122.820 -1.125 0.000 2.822 94 A HA -0.222 4.099 4.320 0.002 0.000 0.287 94 A C 0.093 177.508 177.584 -0.283 0.000 1.479 94 A CA 1.336 52.968 52.037 -0.675 0.000 0.779 94 A CB -2.073 16.746 19.000 -0.302 0.000 1.022 94 A HN 0.355 nan 8.150 nan 0.000 0.532 95 M N -0.674 118.774 119.600 -0.255 0.000 2.569 95 M HA 0.401 4.883 4.480 0.002 0.000 0.279 95 M C -1.278 174.973 176.300 -0.081 0.000 1.253 95 M CA -0.908 54.321 55.300 -0.120 0.000 0.867 95 M CB 1.464 34.008 32.600 -0.092 0.000 1.727 95 M HN 0.209 nan 8.290 nan 0.000 0.467 96 D N 2.851 123.230 120.400 -0.035 0.000 2.348 96 D HA 0.299 4.940 4.640 0.002 0.000 0.253 96 D C -0.586 175.712 176.300 -0.003 0.000 1.161 96 D CA 0.369 54.364 54.000 -0.009 0.000 0.876 96 D CB 1.037 41.839 40.800 0.005 0.000 1.160 96 D HN 0.466 nan 8.370 nan 0.000 0.459 97 Q N 0.403 120.212 119.800 0.016 0.000 2.528 97 Q HA 0.570 4.911 4.340 0.002 0.000 0.289 97 Q C 0.070 176.101 176.000 0.051 0.000 1.091 97 Q CA -1.099 54.723 55.803 0.032 0.000 0.797 97 Q CB 1.016 29.785 28.738 0.051 0.000 1.466 97 Q HN 0.370 nan 8.270 nan 0.000 0.436 98 K N 0.204 120.633 120.400 0.048 0.000 2.355 98 K HA 0.160 4.481 4.320 0.002 0.000 0.270 98 K C -0.015 176.644 176.600 0.099 0.000 1.003 98 K CA -0.315 56.007 56.287 0.058 0.000 0.957 98 K CB 0.244 32.768 32.500 0.040 0.000 0.939 98 K HN 0.717 nan 8.250 nan 0.000 0.482 99 c N 2.249 120.919 118.600 0.117 0.000 2.633 99 c HA 0.148 4.720 4.570 0.002 0.000 0.415 99 c C 0.917 175.106 174.090 0.166 0.000 1.393 99 c CA 0.333 56.776 56.329 0.190 0.000 1.700 99 c CB -1.146 41.471 42.510 0.179 0.000 2.541 99 c HN 0.854 nan 8.230 nan 0.000 0.603 100 Q N 3.317 123.227 119.800 0.183 0.000 2.155 100 Q HA 0.110 4.451 4.340 0.002 0.000 0.220 100 Q C -0.588 175.385 176.000 -0.045 0.000 0.819 100 Q CA -0.302 55.436 55.803 -0.108 0.000 1.032 100 Q CB 0.384 28.804 28.738 -0.531 0.000 1.151 100 Q HN 0.882 nan 8.270 nan 0.000 0.487 101 Y N 2.133 122.555 120.300 0.203 0.000 2.717 101 Y HA -0.012 4.542 4.550 0.006 0.000 0.330 101 Y C -0.385 175.596 175.900 0.135 0.000 1.217 101 Y CA 0.416 58.681 58.100 0.275 0.000 1.506 101 Y CB 0.479 39.125 38.460 0.310 0.000 1.268 101 Y HN -0.040 nan 8.280 nan 0.000 0.561 102 D N 3.617 123.600 120.400 -0.696 0.000 2.686 102 D HA 0.120 4.761 4.640 0.002 0.000 0.249 102 D C 0.492 176.256 176.300 -0.894 0.000 1.260 102 D CA 0.067 53.702 54.000 -0.609 0.000 0.910 102 D CB 1.620 42.269 40.800 -0.251 0.000 1.323 102 D HN 0.641 nan 8.370 nan 0.000 0.561 103 S N 3.386 118.658 115.700 -0.713 0.000 2.440 103 S HA -0.181 4.290 4.470 0.002 0.000 0.238 103 S C 1.654 176.071 174.600 -0.306 0.000 1.010 103 S CA 0.707 58.687 58.200 -0.367 0.000 0.972 103 S CB -0.010 63.152 63.200 -0.064 0.000 0.774 103 S HN 0.523 nan 8.310 nan 0.000 0.501 104 K N 0.452 120.562 120.400 -0.483 0.000 2.152 104 K HA -0.100 4.221 4.320 0.002 0.000 0.206 104 K C 0.450 176.727 176.600 -0.539 0.000 1.048 104 K CA 1.393 57.328 56.287 -0.588 0.000 0.933 104 K CB -0.182 31.777 32.500 -0.903 0.000 0.721 104 K HN 0.709 nan 8.250 nan 0.000 0.447 105 Y N 0.056 120.299 120.300 -0.095 0.000 2.607 105 Y HA 0.207 4.756 4.550 -0.002 0.000 0.266 105 Y C 0.123 176.026 175.900 0.004 0.000 1.178 105 Y CA -0.863 57.213 58.100 -0.039 0.000 1.226 105 Y CB 0.306 38.745 38.460 -0.035 0.000 1.144 105 Y HN -0.122 nan 8.280 nan 0.000 0.528 106 R N 1.629 122.174 120.500 0.076 0.000 2.502 106 R HA 0.142 4.483 4.340 0.002 0.000 0.292 106 R C 0.742 177.117 176.300 0.125 0.000 0.998 106 R CA 0.749 56.933 56.100 0.141 0.000 1.056 106 R CB 0.607 30.985 30.300 0.130 0.000 0.939 106 R HN 0.412 nan 8.270 nan 0.000 0.411 107 A N 3.507 126.407 122.820 0.134 0.000 2.259 107 A HA 0.429 4.750 4.320 0.002 0.000 0.213 107 A C -0.028 177.603 177.584 0.078 0.000 1.209 107 A CA 0.649 52.745 52.037 0.099 0.000 0.910 107 A CB 0.580 19.639 19.000 0.098 0.000 0.946 107 A HN 0.767 nan 8.150 nan 0.000 0.497 108 A N -1.031 121.839 122.820 0.083 0.000 2.610 108 A HA 0.692 5.013 4.320 0.002 0.000 0.291 108 A C -0.281 177.333 177.584 0.051 0.000 1.086 108 A CA 0.197 52.268 52.037 0.057 0.000 0.677 108 A CB 0.465 19.494 19.000 0.049 0.000 1.278 108 A HN 0.757 nan 8.150 nan 0.000 0.414 109 T N -2.600 111.971 114.554 0.029 0.000 2.888 109 T HA 0.719 5.071 4.350 0.002 0.000 0.288 109 T C -0.631 174.071 174.700 0.003 0.000 1.063 109 T CA -0.648 61.458 62.100 0.011 0.000 1.010 109 T CB 1.289 70.162 68.868 0.008 0.000 1.214 109 T HN 1.863 nan 8.240 nan 0.000 0.533 110 C N 0.609 119.906 119.300 -0.006 0.000 2.608 110 C HA 0.712 5.174 4.460 0.002 0.000 0.325 110 C C 1.294 176.281 174.990 -0.005 0.000 1.147 110 C CA -0.276 58.738 59.018 -0.007 0.000 1.359 110 C CB 0.856 28.607 27.740 0.018 0.000 1.912 110 C HN 1.024 nan 8.230 nan 0.000 0.466 111 S N 2.707 118.399 115.700 -0.014 0.000 2.468 111 S HA 0.171 4.642 4.470 0.002 0.000 0.226 111 S C 0.141 174.731 174.600 -0.017 0.000 1.051 111 S CA 0.321 58.512 58.200 -0.014 0.000 0.943 111 S CB 0.043 63.232 63.200 -0.020 0.000 0.810 111 S HN 0.876 nan 8.310 nan 0.000 0.509 112 K N -0.138 120.245 120.400 -0.028 0.000 2.617 112 K HA 0.488 4.809 4.320 0.002 0.000 0.293 112 K C -1.851 174.718 176.600 -0.052 0.000 1.034 112 K CA -1.096 55.155 56.287 -0.060 0.000 0.884 112 K CB 1.051 33.479 32.500 -0.121 0.000 1.541 112 K HN 0.181 nan 8.250 nan 0.000 0.409 113 Y N -1.965 118.229 120.300 -0.177 0.000 2.581 113 Y HA 0.726 5.277 4.550 0.002 0.000 0.345 113 Y C -1.385 174.335 175.900 -0.299 0.000 1.036 113 Y CA -0.919 56.999 58.100 -0.303 0.000 1.042 113 Y CB 2.391 40.729 38.460 -0.203 0.000 1.289 113 Y HN 0.558 nan 8.280 nan 0.000 0.471 114 T N 2.085 116.406 114.554 -0.389 0.000 2.848 114 T HA 0.357 4.708 4.350 0.002 0.000 0.285 114 T C -1.132 173.466 174.700 -0.169 0.000 0.995 114 T CA -0.845 61.000 62.100 -0.425 0.000 0.970 114 T CB 1.361 69.795 68.868 -0.723 0.000 0.976 114 T HN 0.660 nan 8.240 nan 0.000 0.441 115 E N 2.395 122.592 120.200 -0.005 0.000 2.191 115 E HA 0.499 4.850 4.350 0.002 0.000 0.278 115 E C -0.480 176.173 176.600 0.090 0.000 0.972 115 E CA -0.647 55.823 56.400 0.116 0.000 0.804 115 E CB 1.517 31.323 29.700 0.176 0.000 1.110 115 E HN 0.417 nan 8.360 nan 0.000 0.394 116 L N 3.804 125.099 121.223 0.119 0.000 2.360 116 L HA 0.444 4.785 4.340 0.002 0.000 0.271 116 L C -1.952 174.960 176.870 0.071 0.000 1.057 116 L CA -2.268 52.631 54.840 0.099 0.000 0.803 116 L CB 0.601 42.724 42.059 0.106 0.000 1.207 116 L HN 0.332 nan 8.230 nan 0.000 0.445 117 P HA -0.068 nan 4.420 nan 0.000 0.268 117 P C -0.888 176.426 177.300 0.024 0.000 1.205 117 P CA -0.140 62.995 63.100 0.058 0.000 0.771 117 P CB 0.318 32.051 31.700 0.056 0.000 0.858 118 Y N 2.253 122.485 120.300 -0.113 0.000 2.721 118 Y HA 0.202 4.753 4.550 0.002 0.000 0.329 118 Y C 1.730 177.548 175.900 -0.136 0.000 1.211 118 Y CA 1.984 59.950 58.100 -0.223 0.000 1.512 118 Y CB -0.417 37.887 38.460 -0.259 0.000 1.249 118 Y HN 0.857 nan 8.280 nan 0.000 0.549 119 G N 4.724 113.230 108.800 -0.490 0.000 2.184 119 G HA2 -0.280 3.682 3.960 0.002 0.000 0.264 119 G HA3 -0.280 3.682 3.960 0.002 0.000 0.264 119 G C 0.244 175.098 174.900 -0.077 0.000 0.975 119 G CA -0.025 44.909 45.100 -0.277 0.000 0.642 119 G HN 0.550 nan 8.290 nan 0.000 0.536 120 R N 0.879 121.349 120.500 -0.050 0.000 2.419 120 R HA 0.297 4.638 4.340 0.002 0.000 0.305 120 R C 1.156 177.479 176.300 0.037 0.000 1.242 120 R CA -0.134 55.974 56.100 0.013 0.000 1.105 120 R CB 0.277 30.593 30.300 0.027 0.000 1.116 120 R HN 0.607 nan 8.270 nan 0.000 0.523 121 E N 1.044 121.300 120.200 0.093 0.000 2.274 121 E HA -0.163 4.189 4.350 0.002 0.000 0.194 121 E C 1.017 177.750 176.600 0.222 0.000 0.996 121 E CA 1.039 57.579 56.400 0.233 0.000 0.840 121 E CB 0.331 30.233 29.700 0.337 0.000 0.772 121 E HN 0.545 nan 8.360 nan 0.000 0.491 122 D N 0.745 121.209 120.400 0.106 0.000 2.117 122 D HA -0.133 4.508 4.640 0.002 0.000 0.198 122 D C 1.989 178.332 176.300 0.071 0.000 0.982 122 D CA 0.858 54.894 54.000 0.060 0.000 0.828 122 D CB -0.446 40.373 40.800 0.031 0.000 0.967 122 D HN 0.075 nan 8.370 nan 0.000 0.464 123 V N 0.737 120.695 119.914 0.072 0.000 2.453 123 V HA -0.168 3.953 4.120 0.002 0.000 0.247 123 V C 2.628 178.775 176.094 0.087 0.000 1.048 123 V CA 1.044 63.387 62.300 0.072 0.000 1.049 123 V CB -0.617 31.244 31.823 0.063 0.000 0.672 123 V HN 0.127 nan 8.190 nan 0.000 0.457 124 L N 0.636 121.907 121.223 0.081 0.000 2.046 124 L HA -0.179 4.162 4.340 0.002 0.000 0.208 124 L C 2.421 179.400 176.870 0.182 0.000 1.077 124 L CA 2.166 57.032 54.840 0.043 0.000 0.747 124 L CB -0.831 41.122 42.059 -0.176 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 K N -0.524 120.063 120.400 0.312 0.000 2.032 125 K HA -0.274 4.047 4.320 0.002 0.000 0.209 125 K C 2.164 178.851 176.600 0.144 0.000 1.048 125 K CA 1.931 58.322 56.287 0.174 0.000 0.927 125 K CB -0.229 32.169 32.500 -0.169 0.000 0.712 125 K HN 0.542 nan 8.250 nan 0.000 0.441 126 E N -0.237 120.026 120.200 0.106 0.000 2.077 126 E HA -0.206 4.145 4.350 0.002 0.000 0.193 126 E C 1.763 178.431 176.600 0.113 0.000 0.989 126 E CA 1.113 57.575 56.400 0.104 0.000 0.800 126 E CB -0.117 29.627 29.700 0.074 0.000 0.746 126 E HN 0.440 nan 8.360 nan 0.000 0.452 127 A N 0.400 123.274 122.820 0.089 0.000 1.898 127 A HA -0.119 4.202 4.320 0.002 0.000 0.216 127 A C 2.397 179.994 177.584 0.021 0.000 1.181 127 A CA 1.356 53.382 52.037 -0.019 0.000 0.620 127 A CB -0.616 18.362 19.000 -0.037 0.000 0.819 127 A HN 0.222 nan 8.150 nan 0.000 0.442 128 V N -0.122 119.910 119.914 0.198 0.000 2.343 128 V HA -0.243 3.878 4.120 0.002 0.000 0.247 128 V C 3.041 179.457 176.094 0.538 0.000 1.051 128 V CA 1.975 64.507 62.300 0.386 0.000 1.036 128 V CB -1.196 30.971 31.823 0.572 0.000 0.654 128 V HN 0.615 nan 8.190 nan 0.000 0.451 129 A N 0.319 123.408 122.820 0.449 0.000 1.873 129 A HA -0.173 4.149 4.320 0.002 0.000 0.215 129 A C 2.014 179.782 177.584 0.307 0.000 1.186 129 A CA 2.004 54.245 52.037 0.340 0.000 0.616 129 A CB -0.470 18.709 19.000 0.299 0.000 0.823 129 A HN 0.592 nan 8.150 nan 0.000 0.442 130 N N -1.084 117.746 118.700 0.216 0.000 2.405 130 N HA 0.034 4.775 4.740 0.002 0.000 0.175 130 N C 1.295 176.860 175.510 0.091 0.000 1.051 130 N CA 0.756 53.893 53.050 0.145 0.000 0.899 130 N CB 0.157 38.694 38.487 0.084 0.000 1.000 130 N HN 0.343 nan 8.380 nan 0.000 0.451 131 K N -0.352 120.038 120.400 -0.017 0.000 2.344 131 K HA 0.362 4.683 4.320 0.002 0.000 0.200 131 K C 1.068 177.467 176.600 -0.335 0.000 1.132 131 K CA 0.517 56.667 56.287 -0.228 0.000 0.935 131 K CB 1.015 33.137 32.500 -0.630 0.000 1.089 131 K HN 0.179 nan 8.250 nan 0.000 0.496 132 G N 1.297 109.881 108.800 -0.360 0.000 2.346 132 G HA2 -0.008 3.953 3.960 0.002 0.000 0.294 132 G HA3 -0.008 3.953 3.960 0.002 0.000 0.294 132 G C -3.124 171.452 174.900 -0.541 0.000 1.294 132 G CA -1.171 43.388 45.100 -0.901 0.000 0.962 132 G HN -0.222 nan 8.290 nan 0.000 0.508 133 P HA 0.380 nan 4.420 nan 0.000 0.265 133 P C -0.244 177.026 177.300 -0.051 0.000 1.187 133 P CA -0.097 62.912 63.100 -0.152 0.000 0.766 133 P CB 0.976 32.615 31.700 -0.101 0.000 0.820 134 V N 3.127 123.070 119.914 0.049 0.000 2.540 134 V HA 0.222 4.343 4.120 0.002 0.000 0.302 134 V C 0.197 176.360 176.094 0.115 0.000 1.035 134 V CA -0.470 61.890 62.300 0.099 0.000 0.873 134 V CB 1.876 33.745 31.823 0.078 0.000 0.992 134 V HN 0.432 nan 8.190 nan 0.000 0.428 135 S N 3.714 119.524 115.700 0.183 0.000 2.531 135 S HA 0.529 5.000 4.470 0.002 0.000 0.279 135 S C -0.112 174.552 174.600 0.106 0.000 1.305 135 S CA -0.378 57.915 58.200 0.155 0.000 1.058 135 S CB 1.000 64.344 63.200 0.239 0.000 0.899 135 S HN 0.899 nan 8.310 nan 0.000 0.493 136 V N 0.638 120.579 119.914 0.045 0.000 3.078 136 V HA 1.006 5.128 4.120 0.002 0.000 0.311 136 V C 0.135 176.238 176.094 0.015 0.000 1.138 136 V CA -1.035 61.279 62.300 0.023 0.000 1.007 136 V CB 1.571 33.362 31.823 -0.053 0.000 1.045 136 V HN 0.802 nan 8.190 nan 0.000 0.432 137 G N 0.635 109.465 108.800 0.049 0.000 2.389 137 G HA2 0.724 4.686 3.960 0.002 0.000 0.317 137 G HA3 0.724 4.686 3.960 0.002 0.000 0.317 137 G C -0.496 174.415 174.900 0.017 0.000 1.137 137 G CA -0.159 44.965 45.100 0.040 0.000 0.870 137 G HN 1.912 nan 8.290 nan 0.000 0.496 138 V N -1.066 118.846 119.914 -0.004 0.000 3.040 138 V HA 0.648 4.770 4.120 0.002 0.000 0.312 138 V C -1.039 175.014 176.094 -0.068 0.000 1.115 138 V CA -1.311 60.968 62.300 -0.035 0.000 0.998 138 V CB 2.236 34.030 31.823 -0.048 0.000 1.042 138 V HN 0.551 nan 8.190 nan 0.000 0.433 139 D N 2.212 122.567 120.400 -0.076 0.000 2.422 139 D HA 0.574 5.215 4.640 0.002 0.000 0.227 139 D C 0.678 176.863 176.300 -0.191 0.000 1.190 139 D CA 0.386 54.351 54.000 -0.059 0.000 0.905 139 D CB 1.220 42.053 40.800 0.056 0.000 1.034 139 D HN 0.958 nan 8.370 nan 0.000 0.507 140 A N 4.567 127.178 122.820 -0.349 0.000 2.387 140 A HA 0.119 4.440 4.320 0.002 0.000 0.234 140 A C 1.157 178.630 177.584 -0.186 0.000 1.253 140 A CA -0.278 51.344 52.037 -0.693 0.000 0.894 140 A CB 0.055 18.507 19.000 -0.914 0.000 0.963 140 A HN 0.465 nan 8.150 nan 0.000 0.508 141 R N 1.213 121.590 120.500 -0.204 0.000 4.680 141 R HA 0.264 4.605 4.340 0.002 0.000 0.222 141 R C -1.235 174.744 176.300 -0.535 0.000 1.803 141 R CA 0.104 56.065 56.100 -0.233 0.000 1.560 141 R CB -0.445 29.713 30.300 -0.236 0.000 1.412 141 R HN 0.589 nan 8.270 nan 0.000 0.815 142 H N -1.769 117.352 119.070 0.086 0.000 2.947 142 H HA 0.158 4.715 4.556 0.002 0.000 0.354 142 H C -2.046 173.107 175.328 -0.292 0.000 1.085 142 H CA -1.940 54.114 56.048 0.009 0.000 1.253 142 H CB 2.087 31.903 29.762 0.091 0.000 1.757 142 H HN -0.072 nan 8.280 nan 0.000 0.523 143 P HA -0.252 nan 4.420 nan 0.000 0.216 143 P C 1.524 178.489 177.300 -0.558 0.000 1.150 143 P CA 2.087 64.612 63.100 -0.958 0.000 0.843 143 P CB 0.256 31.800 31.700 -0.260 0.000 0.787 144 S N -1.691 113.966 115.700 -0.071 0.000 2.400 144 S HA -0.225 4.247 4.470 0.002 0.000 0.232 144 S C 1.887 176.631 174.600 0.240 0.000 1.025 144 S CA 0.964 59.268 58.200 0.173 0.000 0.993 144 S CB -1.748 61.645 63.200 0.323 0.000 0.808 144 S HN 0.075 nan 8.310 nan 0.000 0.478 145 F N 3.159 123.114 119.950 0.008 0.000 2.084 145 F HA 0.041 4.569 4.527 0.002 0.000 0.296 145 F C 1.873 177.798 175.800 0.208 0.000 1.111 145 F CA 1.510 59.423 58.000 -0.145 0.000 1.224 145 F CB -0.473 38.530 39.000 0.006 0.000 0.991 145 F HN 0.317 nan 8.300 nan 0.000 0.471 146 F N -1.826 118.427 119.950 0.504 0.000 2.780 146 F HA 0.156 4.685 4.527 0.002 0.000 0.299 146 F C 1.011 177.001 175.800 0.318 0.000 1.146 146 F CA 0.106 58.387 58.000 0.468 0.000 1.428 146 F CB -0.734 38.374 39.000 0.180 0.000 1.115 146 F HN -0.117 nan 8.300 nan 0.000 0.583 147 L N -0.033 121.326 121.223 0.226 0.000 2.592 147 L HA 0.131 4.473 4.340 0.002 0.000 0.227 147 L C 0.233 177.175 176.870 0.121 0.000 1.127 147 L CA -0.531 54.419 54.840 0.183 0.000 0.884 147 L CB -1.508 40.604 42.059 0.089 0.000 1.065 147 L HN 0.304 nan 8.230 nan 0.000 0.457 148 Y N 0.854 121.136 120.300 -0.030 0.000 2.717 148 Y HA -0.069 4.482 4.550 0.002 0.000 0.330 148 Y C 1.406 177.172 175.900 -0.224 0.000 1.217 148 Y CA 0.543 58.553 58.100 -0.151 0.000 1.506 148 Y CB 0.433 38.679 38.460 -0.357 0.000 1.268 148 Y HN 0.059 nan 8.280 nan 0.000 0.561 149 R N 2.878 122.873 120.500 -0.841 0.000 2.167 149 R HA 0.225 4.566 4.340 0.002 0.000 0.195 149 R C -0.184 175.546 176.300 -0.950 0.000 1.027 149 R CA 0.878 56.563 56.100 -0.692 0.000 1.114 149 R CB -0.214 29.880 30.300 -0.343 0.000 1.075 149 R HN 0.677 nan 8.270 nan 0.000 0.538 150 S N -1.420 113.660 115.700 -1.035 0.000 2.611 150 S HA 0.655 5.126 4.470 0.002 0.000 0.268 150 S C 0.045 174.473 174.600 -0.287 0.000 1.156 150 S CA -0.136 57.702 58.200 -0.604 0.000 0.817 150 S CB 2.152 65.182 63.200 -0.283 0.000 1.122 150 S HN 0.608 nan 8.310 nan 0.000 0.466 151 G N -0.507 108.273 108.800 -0.034 0.000 2.660 151 G HA2 0.036 3.997 3.960 0.002 0.000 0.215 151 G HA3 0.036 3.997 3.960 0.002 0.000 0.215 151 G C -0.938 174.083 174.900 0.202 0.000 1.345 151 G CA -0.454 44.685 45.100 0.065 0.000 0.877 151 G HN 1.739 nan 8.290 nan 0.000 0.549 152 V N 1.067 121.077 119.914 0.161 0.000 2.385 152 V HA 0.428 4.550 4.120 0.002 0.000 0.269 152 V C 0.259 176.518 176.094 0.274 0.000 1.043 152 V CA -0.328 62.084 62.300 0.187 0.000 0.906 152 V CB 0.953 32.861 31.823 0.142 0.000 0.995 152 V HN 0.836 nan 8.190 nan 0.000 0.467 153 Y N 6.610 127.015 120.300 0.174 0.000 2.496 153 Y HA 0.380 4.932 4.550 0.002 0.000 0.334 153 Y C -0.756 175.272 175.900 0.214 0.000 1.080 153 Y CA -0.436 57.779 58.100 0.191 0.000 1.355 153 Y CB 0.270 38.739 38.460 0.015 0.000 1.193 153 Y HN 0.628 nan 8.280 nan 0.000 0.523 154 Y N 5.584 125.593 120.300 -0.485 0.000 2.386 154 Y HA 0.448 5.000 4.550 0.002 0.000 0.334 154 Y C -1.631 173.975 175.900 -0.490 0.000 1.002 154 Y CA -1.028 56.727 58.100 -0.576 0.000 1.068 154 Y CB 1.339 39.577 38.460 -0.370 0.000 1.203 154 Y HN 0.642 nan 8.280 nan 0.000 0.443 155 E N 8.251 127.940 120.200 -0.852 0.000 2.279 155 E HA 0.482 4.833 4.350 0.002 0.000 0.252 155 E C -2.566 173.647 176.600 -0.644 0.000 0.894 155 E CA -2.818 53.211 56.400 -0.619 0.000 0.785 155 E CB 1.792 31.197 29.700 -0.493 0.000 1.237 155 E HN 0.386 nan 8.360 nan 0.000 0.418 156 P HA -0.099 nan 4.420 nan 0.000 0.217 156 P C 0.486 177.679 177.300 -0.178 0.000 1.148 156 P CA 1.007 63.949 63.100 -0.263 0.000 0.828 156 P CB 0.392 32.062 31.700 -0.049 0.000 0.783 157 S N -2.151 113.428 115.700 -0.202 0.000 2.603 157 S HA 0.007 4.478 4.470 0.002 0.000 0.220 157 S C 0.971 175.449 174.600 -0.203 0.000 0.967 157 S CA -0.128 57.993 58.200 -0.132 0.000 0.920 157 S CB -0.947 62.226 63.200 -0.045 0.000 0.773 157 S HN 0.210 nan 8.310 nan 0.000 0.529 158 c N 3.586 121.950 118.600 -0.394 0.000 2.676 158 c HA 0.442 5.013 4.570 0.002 0.000 0.416 158 c C 1.371 175.398 174.090 -0.106 0.000 1.299 158 c CA -0.173 55.931 56.329 -0.376 0.000 2.048 158 c CB -0.111 42.080 42.510 -0.532 0.000 2.713 158 c HN 0.623 nan 8.230 nan 0.000 0.624 159 T N 1.664 116.229 114.554 0.019 0.000 2.927 159 T HA 0.370 4.721 4.350 0.002 0.000 0.286 159 T C 0.214 174.931 174.700 0.029 0.000 1.040 159 T CA -0.530 61.596 62.100 0.043 0.000 1.010 159 T CB 1.266 70.186 68.868 0.086 0.000 1.177 159 T HN 0.711 nan 8.240 nan 0.000 0.546 160 Q N -0.026 119.811 119.800 0.062 0.000 2.403 160 Q HA 0.162 4.504 4.340 0.002 0.000 0.203 160 Q C -0.244 175.833 176.000 0.127 0.000 0.932 160 Q CA 0.065 55.909 55.803 0.068 0.000 0.945 160 Q CB -0.139 28.666 28.738 0.112 0.000 1.045 160 Q HN 0.622 nan 8.270 nan 0.000 0.511 161 N N 1.148 119.926 118.700 0.130 0.000 2.406 161 N HA 0.162 4.904 4.740 0.002 0.000 0.251 161 N C -0.560 175.018 175.510 0.114 0.000 1.069 161 N CA -0.427 52.716 53.050 0.155 0.000 0.947 161 N CB 1.428 39.986 38.487 0.118 0.000 1.111 161 N HN -0.024 nan 8.380 nan 0.000 0.497 162 V N 0.889 120.892 119.914 0.150 0.000 2.785 162 V HA 0.493 4.615 4.120 0.002 0.000 0.300 162 V C 0.381 176.506 176.094 0.050 0.000 1.062 162 V CA -0.454 61.903 62.300 0.095 0.000 1.029 162 V CB 1.567 33.475 31.823 0.141 0.000 1.024 162 V HN 0.902 nan 8.190 nan 0.000 0.477 163 N N -0.307 118.407 118.700 0.025 0.000 2.039 163 N HA 0.220 4.961 4.740 0.002 0.000 0.228 163 N C -0.477 175.076 175.510 0.071 0.000 1.369 163 N CA -0.204 52.854 53.050 0.014 0.000 0.806 163 N CB -0.162 38.325 38.487 -0.001 0.000 1.190 163 N HN 0.963 nan 8.380 nan 0.000 0.506 164 H N -0.266 118.759 119.070 -0.075 0.000 3.083 164 H HA 0.625 5.182 4.556 0.002 0.000 0.339 164 H C -0.691 174.586 175.328 -0.085 0.000 1.020 164 H CA -0.670 55.324 56.048 -0.089 0.000 1.360 164 H CB 1.413 31.072 29.762 -0.171 0.000 1.811 164 H HN 0.244 nan 8.280 nan 0.000 0.493 165 G N 3.352 111.901 108.800 -0.418 0.000 2.370 165 G HA2 0.526 4.487 3.960 0.002 0.000 0.272 165 G HA3 0.526 4.487 3.960 0.002 0.000 0.272 165 G C -0.506 174.137 174.900 -0.427 0.000 1.208 165 G CA 0.205 45.130 45.100 -0.292 0.000 0.856 165 G HN 0.756 nan 8.290 nan 0.000 0.500 166 V N 0.392 120.177 119.914 -0.216 0.000 3.165 166 V HA 0.851 4.972 4.120 0.002 0.000 0.309 166 V C -1.180 174.886 176.094 -0.047 0.000 1.267 166 V CA -1.384 60.822 62.300 -0.158 0.000 1.067 166 V CB 1.787 33.560 31.823 -0.084 0.000 1.082 166 V HN 0.700 nan 8.190 nan 0.000 0.451 167 L N 1.051 122.273 121.223 -0.001 0.000 2.376 167 L HA 0.749 5.090 4.340 0.002 0.000 0.275 167 L C -0.651 176.293 176.870 0.123 0.000 0.987 167 L CA -0.345 54.530 54.840 0.059 0.000 0.828 167 L CB 1.805 43.902 42.059 0.063 0.000 1.249 167 L HN 0.651 nan 8.230 nan 0.000 0.409 168 V N 6.197 126.185 119.914 0.125 0.000 2.405 168 V HA 0.139 4.261 4.120 0.002 0.000 0.264 168 V C 0.949 177.208 176.094 0.275 0.000 1.048 168 V CA 0.180 62.602 62.300 0.203 0.000 0.966 168 V CB 1.045 32.931 31.823 0.106 0.000 1.015 168 V HN 0.690 nan 8.190 nan 0.000 0.477 169 V N 2.124 122.250 119.914 0.353 0.000 3.578 169 V HA 0.806 4.927 4.120 0.002 0.000 0.290 169 V C 0.689 177.065 176.094 0.469 0.000 1.376 169 V CA 0.737 63.284 62.300 0.412 0.000 1.083 169 V CB -0.200 31.854 31.823 0.385 0.000 0.911 169 V HN 0.952 nan 8.190 nan 0.000 0.433 170 G N -0.087 108.968 108.800 0.425 0.000 2.321 170 G HA2 0.535 4.496 3.960 0.002 0.000 0.296 170 G HA3 0.535 4.496 3.960 0.002 0.000 0.296 170 G C -1.595 173.542 174.900 0.396 0.000 1.287 170 G CA -0.108 45.152 45.100 0.267 0.000 0.846 170 G HN 1.025 nan 8.290 nan 0.000 0.508 171 Y N -2.495 117.873 120.300 0.114 0.000 2.689 171 Y HA 0.891 5.442 4.550 0.002 0.000 0.333 171 Y C 0.268 175.913 175.900 -0.426 0.000 1.208 171 Y CA -0.526 57.488 58.100 -0.143 0.000 1.055 171 Y CB 1.143 39.437 38.460 -0.278 0.000 1.304 171 Y HN 1.960 nan 8.280 nan 0.000 0.455 172 G N 0.063 108.426 108.800 -0.727 0.000 2.393 172 G HA2 0.444 4.405 3.960 0.002 0.000 0.264 172 G HA3 0.444 4.405 3.960 0.002 0.000 0.264 172 G C -2.429 171.917 174.900 -0.925 0.000 1.221 172 G CA -0.341 44.320 45.100 -0.731 0.000 0.912 172 G HN 1.250 nan 8.290 nan 0.000 0.483 173 D N -0.853 119.271 120.400 -0.461 0.000 2.857 173 D HA 0.423 5.064 4.640 0.002 0.000 0.227 173 D C -1.312 175.114 176.300 0.210 0.000 1.192 173 D CA -0.539 53.392 54.000 -0.115 0.000 0.857 173 D CB 2.480 43.223 40.800 -0.096 0.000 1.645 173 D HN 0.542 nan 8.370 nan 0.000 0.482 174 L N 2.257 123.652 121.223 0.286 0.000 2.301 174 L HA 0.249 4.590 4.340 0.002 0.000 0.278 174 L C -0.123 176.796 176.870 0.083 0.000 1.022 174 L CA -0.422 54.528 54.840 0.185 0.000 0.854 174 L CB -0.147 42.000 42.059 0.147 0.000 1.226 174 L HN 0.443 nan 8.230 nan 0.000 0.429 175 N N 4.183 122.912 118.700 0.049 0.000 2.714 175 N HA -0.226 4.515 4.740 0.002 0.000 0.252 175 N C 0.919 176.432 175.510 0.006 0.000 1.014 175 N CA 1.135 54.196 53.050 0.018 0.000 0.735 175 N CB -0.840 37.654 38.487 0.011 0.000 0.924 175 N HN 1.123 nan 8.380 nan 0.000 0.540 176 G N -1.138 107.663 108.800 0.001 0.000 2.241 176 G HA2 -0.321 3.640 3.960 0.002 0.000 0.244 176 G HA3 -0.321 3.640 3.960 0.002 0.000 0.244 176 G C -0.018 174.867 174.900 -0.025 0.000 0.998 176 G CA 0.390 45.478 45.100 -0.020 0.000 0.621 176 G HN 0.350 nan 8.290 nan 0.000 0.519 177 K N 2.253 122.655 120.400 0.004 0.000 2.292 177 K HA 0.274 4.595 4.320 0.002 0.000 0.290 177 K C 0.365 176.991 176.600 0.043 0.000 1.083 177 K CA -0.077 56.216 56.287 0.010 0.000 0.918 177 K CB 0.711 33.231 32.500 0.033 0.000 1.089 177 K HN 0.589 nan 8.250 nan 0.000 0.473 178 E N 2.581 122.753 120.200 -0.046 0.000 2.373 178 E HA 0.080 4.431 4.350 0.002 0.000 0.267 178 E C -0.491 176.066 176.600 -0.073 0.000 1.032 178 E CA -0.005 56.308 56.400 -0.145 0.000 0.889 178 E CB 0.445 30.010 29.700 -0.225 0.000 0.984 178 E HN 0.392 nan 8.360 nan 0.000 0.425 179 Y N -0.871 119.339 120.300 -0.151 0.000 2.588 179 Y HA 0.543 5.095 4.550 0.002 0.000 0.343 179 Y C -1.569 174.234 175.900 -0.161 0.000 1.065 179 Y CA -1.742 56.304 58.100 -0.090 0.000 1.038 179 Y CB 0.654 39.144 38.460 0.049 0.000 1.297 179 Y HN 0.429 nan 8.280 nan 0.000 0.467 180 W N 3.028 124.567 121.300 0.398 0.000 2.417 180 W HA 0.577 5.239 4.660 0.002 0.000 0.317 180 W C -0.949 175.852 176.519 0.468 0.000 1.121 180 W CA -0.833 56.732 57.345 0.367 0.000 1.208 180 W CB 1.740 31.361 29.460 0.269 0.000 1.253 180 W HN 0.507 nan 8.180 nan 0.000 0.533 181 L N 5.168 126.806 121.223 0.692 0.000 2.261 181 L HA 0.517 4.858 4.340 0.002 0.000 0.289 181 L C -0.723 176.418 176.870 0.452 0.000 1.059 181 L CA -0.368 54.774 54.840 0.504 0.000 0.816 181 L CB 0.301 42.607 42.059 0.411 0.000 1.191 181 L HN 0.190 nan 8.230 nan 0.000 0.431 182 V N 5.584 125.744 119.914 0.409 0.000 2.448 182 V HA 0.388 4.510 4.120 0.002 0.000 0.295 182 V C 0.011 176.296 176.094 0.317 0.000 1.025 182 V CA -0.912 61.586 62.300 0.331 0.000 0.859 182 V CB 1.556 33.533 31.823 0.257 0.000 0.988 182 V HN 0.671 nan 8.190 nan 0.000 0.431 183 K N 4.543 125.060 120.400 0.195 0.000 2.276 183 K HA 0.335 4.657 4.320 0.002 0.000 0.285 183 K C -0.114 176.376 176.600 -0.183 0.000 1.062 183 K CA -0.152 56.030 56.287 -0.175 0.000 0.918 183 K CB 0.627 33.077 32.500 -0.084 0.000 1.055 183 K HN 0.833 nan 8.250 nan 0.000 0.477 184 N N 0.617 119.160 118.700 -0.261 0.000 2.502 184 N HA 0.151 4.892 4.740 0.002 0.000 0.280 184 N C -0.456 174.833 175.510 -0.369 0.000 1.223 184 N CA -0.634 52.222 53.050 -0.322 0.000 0.966 184 N CB 0.981 39.220 38.487 -0.413 0.000 1.203 184 N HN 0.545 nan 8.380 nan 0.000 0.565 185 S N -0.054 115.354 115.700 -0.486 0.000 2.592 185 S HA 0.258 4.729 4.470 0.002 0.000 0.243 185 S C -0.721 173.719 174.600 -0.268 0.000 1.160 185 S CA -0.780 57.109 58.200 -0.518 0.000 1.145 185 S CB -0.296 62.419 63.200 -0.809 0.000 0.909 185 S HN 0.557 nan 8.310 nan 0.000 0.487 186 W N 2.284 123.451 121.300 -0.220 0.000 2.862 186 W HA 0.599 5.259 4.660 0.002 0.000 0.426 186 W C 1.091 177.712 176.519 0.169 0.000 0.950 186 W CA -0.506 56.797 57.345 -0.069 0.000 2.150 186 W CB -0.435 28.880 29.460 -0.242 0.000 1.161 186 W HN 0.738 nan 8.180 nan 0.000 0.696 187 G N 0.935 109.892 108.800 0.261 0.000 2.781 187 G HA2 -0.286 3.675 3.960 0.002 0.000 0.683 187 G HA3 -0.286 3.675 3.960 0.002 0.000 0.683 187 G C 0.608 175.530 174.900 0.037 0.000 1.390 187 G CA -0.178 44.934 45.100 0.022 0.000 0.850 187 G HN 0.570 nan 8.290 nan 0.000 0.557 188 H N -0.449 118.674 119.070 0.088 0.000 2.547 188 H HA 0.144 4.701 4.556 0.002 0.000 0.266 188 H C 1.577 176.964 175.328 0.098 0.000 0.988 188 H CA 0.769 56.877 56.048 0.099 0.000 1.147 188 H CB 0.141 29.948 29.762 0.075 0.000 1.365 188 H HN 0.517 nan 8.280 nan 0.000 0.589 189 N N 0.407 119.218 118.700 0.185 0.000 2.325 189 N HA 0.036 4.777 4.740 0.002 0.000 0.182 189 N C -0.142 175.476 175.510 0.180 0.000 1.088 189 N CA -0.334 52.810 53.050 0.158 0.000 0.879 189 N CB 0.302 38.840 38.487 0.085 0.000 0.983 189 N HN 0.159 nan 8.380 nan 0.000 0.471 190 F N 2.024 122.050 119.950 0.126 0.000 2.495 190 F HA 0.323 4.851 4.527 0.002 0.000 0.365 190 F C 1.442 177.346 175.800 0.173 0.000 1.090 190 F CA 0.221 58.330 58.000 0.181 0.000 1.235 190 F CB 0.156 39.332 39.000 0.292 0.000 1.119 190 F HN 0.184 nan 8.300 nan 0.000 0.562 191 G N 5.247 113.566 108.800 -0.803 0.000 2.634 191 G HA2 -0.346 3.615 3.960 0.002 0.000 0.309 191 G HA3 -0.346 3.615 3.960 0.002 0.000 0.309 191 G C -0.275 174.482 174.900 -0.237 0.000 1.265 191 G CA 0.481 45.195 45.100 -0.643 0.000 0.998 191 G HN 0.814 nan 8.290 nan 0.000 0.551 192 E N 1.977 122.154 120.200 -0.038 0.000 1.932 192 E HA 0.396 4.747 4.350 0.002 0.000 0.259 192 E C -0.054 176.640 176.600 0.157 0.000 1.099 192 E CA 0.013 56.434 56.400 0.035 0.000 0.970 192 E CB 0.335 30.071 29.700 0.060 0.000 1.143 192 E HN 0.406 nan 8.360 nan 0.000 0.441 193 E N 1.235 121.514 120.200 0.133 0.000 2.476 193 E HA -0.270 4.082 4.350 0.002 0.000 0.251 193 E C 0.786 177.586 176.600 0.333 0.000 1.130 193 E CA 1.144 57.674 56.400 0.216 0.000 0.736 193 E CB -1.821 27.989 29.700 0.183 0.000 1.298 193 E HN 1.018 nan 8.360 nan 0.000 0.400 194 G N -1.765 107.199 108.800 0.273 0.000 2.195 194 G HA2 -0.321 3.640 3.960 0.002 0.000 0.224 194 G HA3 -0.321 3.640 3.960 0.002 0.000 0.224 194 G C -0.090 174.869 174.900 0.098 0.000 0.990 194 G CA 0.187 45.420 45.100 0.223 0.000 0.639 194 G HN 0.226 nan 8.290 nan 0.000 0.514 195 Y N -0.407 120.009 120.300 0.194 0.000 2.528 195 Y HA 0.804 5.355 4.550 0.002 0.000 0.335 195 Y C 0.387 176.343 175.900 0.093 0.000 1.093 195 Y CA -1.046 57.153 58.100 0.165 0.000 1.134 195 Y CB 1.788 40.318 38.460 0.117 0.000 1.253 195 Y HN 0.237 nan 8.280 nan 0.000 0.478 196 I N 1.827 122.516 120.570 0.199 0.000 2.533 196 I HA 0.484 4.656 4.170 0.002 0.000 0.290 196 I C -1.176 174.926 176.117 -0.026 0.000 1.056 196 I CA -0.873 60.325 61.300 -0.170 0.000 1.057 196 I CB 1.214 38.887 38.000 -0.545 0.000 1.240 196 I HN 0.595 nan 8.210 nan 0.000 0.423 197 R N 8.028 128.490 120.500 -0.064 0.000 2.202 197 R HA 0.548 4.890 4.340 0.002 0.000 0.334 197 R C -1.009 175.376 176.300 0.140 0.000 1.036 197 R CA -0.373 55.742 56.100 0.025 0.000 0.878 197 R CB 1.241 31.360 30.300 -0.302 0.000 1.067 197 R HN 0.586 nan 8.270 nan 0.000 0.457 198 M N 1.779 121.580 119.600 0.336 0.000 2.436 198 M HA 0.369 4.851 4.480 0.002 0.000 0.331 198 M C 0.128 176.700 176.300 0.452 0.000 1.135 198 M CA -0.874 54.698 55.300 0.454 0.000 0.987 198 M CB 2.141 35.067 32.600 0.543 0.000 1.687 198 M HN 0.590 nan 8.290 nan 0.000 0.445 199 A N 2.912 125.930 122.820 0.330 0.000 2.566 199 A HA 0.168 4.489 4.320 0.002 0.000 0.245 199 A C -0.054 177.675 177.584 0.241 0.000 1.056 199 A CA 0.450 52.582 52.037 0.158 0.000 0.757 199 A CB -0.010 18.932 19.000 -0.096 0.000 0.979 199 A HN 0.901 nan 8.150 nan 0.000 0.508 200 R N 2.505 123.026 120.500 0.034 0.000 2.664 200 R HA 0.369 4.710 4.340 0.002 0.000 0.286 200 R C -0.212 176.047 176.300 -0.069 0.000 0.967 200 R CA -0.540 55.473 56.100 -0.144 0.000 0.933 200 R CB 0.501 30.317 30.300 -0.808 0.000 1.146 200 R HN 0.833 nan 8.270 nan 0.000 0.468 201 N N 2.295 121.012 118.700 0.028 0.000 2.735 201 N HA -0.152 4.590 4.740 0.002 0.000 0.248 201 N C -1.204 174.330 175.510 0.040 0.000 1.083 201 N CA 0.927 53.991 53.050 0.022 0.000 0.703 201 N CB -0.426 38.022 38.487 -0.066 0.000 1.005 201 N HN 0.618 nan 8.380 nan 0.000 0.550 202 K N 0.043 120.507 120.400 0.106 0.000 3.167 202 K HA 0.350 4.671 4.320 0.002 0.000 0.208 202 K C 0.913 177.623 176.600 0.183 0.000 1.159 202 K CA 0.235 56.592 56.287 0.116 0.000 1.018 202 K CB 0.103 32.669 32.500 0.109 0.000 0.927 202 K HN 0.385 nan 8.250 nan 0.000 0.476 203 G N 2.663 111.547 108.800 0.140 0.000 2.298 203 G HA2 -0.322 3.639 3.960 0.002 0.000 0.287 203 G HA3 -0.322 3.639 3.960 0.002 0.000 0.287 203 G C 0.166 175.147 174.900 0.136 0.000 1.075 203 G CA 0.379 45.555 45.100 0.128 0.000 0.960 203 G HN 0.556 nan 8.290 nan 0.000 0.502 204 N N -0.647 118.139 118.700 0.142 0.000 2.727 204 N HA -0.229 4.513 4.740 0.002 0.000 0.251 204 N C 0.200 175.787 175.510 0.129 0.000 1.040 204 N CA 1.413 54.521 53.050 0.097 0.000 0.712 204 N CB -1.771 36.701 38.487 -0.025 0.000 0.912 204 N HN 1.028 nan 8.380 nan 0.000 0.545 205 H N 0.623 119.771 119.070 0.130 0.000 3.070 205 H HA 0.093 4.650 4.556 0.002 0.000 0.313 205 H C 0.915 176.307 175.328 0.106 0.000 0.997 205 H CA 1.576 57.697 56.048 0.122 0.000 1.438 205 H CB 0.183 30.063 29.762 0.196 0.000 1.455 205 H HN 0.601 nan 8.280 nan 0.000 0.575 206 c N 3.251 121.609 118.600 -0.403 0.000 4.297 206 c HA -0.203 4.369 4.570 0.002 0.000 0.290 206 c C 1.652 175.693 174.090 -0.081 0.000 1.444 206 c CA 1.074 57.247 56.329 -0.259 0.000 1.982 206 c CB -2.382 39.981 42.510 -0.246 0.000 1.276 206 c HN 1.268 nan 8.230 nan 0.000 0.797 207 G N -0.440 108.323 108.800 -0.062 0.000 2.179 207 G HA2 -0.360 3.601 3.960 0.002 0.000 0.257 207 G HA3 -0.360 3.601 3.960 0.002 0.000 0.257 207 G C 0.589 175.425 174.900 -0.106 0.000 1.010 207 G CA 0.581 45.630 45.100 -0.084 0.000 0.736 207 G HN 1.016 nan 8.290 nan 0.000 0.513 208 I N -0.099 120.428 120.570 -0.072 0.000 2.264 208 I HA 0.045 4.216 4.170 0.002 0.000 0.248 208 I C 2.420 178.396 176.117 -0.234 0.000 1.111 208 I CA 2.362 63.589 61.300 -0.121 0.000 1.382 208 I CB 0.034 37.974 38.000 -0.100 0.000 1.060 208 I HN 0.424 nan 8.210 nan 0.000 0.418 209 A N -1.247 121.424 122.820 -0.248 0.000 2.423 209 A HA 0.197 4.518 4.320 0.002 0.000 0.246 209 A C 2.003 179.321 177.584 -0.444 0.000 1.278 209 A CA 0.315 52.177 52.037 -0.292 0.000 0.903 209 A CB -0.248 18.631 19.000 -0.202 0.000 0.997 209 A HN 0.369 nan 8.150 nan 0.000 0.510 210 S N -0.292 115.072 115.700 -0.560 0.000 2.345 210 S HA 0.039 4.511 4.470 0.002 0.000 0.220 210 S C 0.016 173.974 174.600 -1.069 0.000 1.031 210 S CA 1.143 58.677 58.200 -1.111 0.000 0.996 210 S CB -0.240 62.504 63.200 -0.759 0.000 0.882 210 S HN 0.549 nan 8.310 nan 0.000 0.445 211 F N 1.440 121.341 119.950 -0.083 0.000 2.646 211 F HA 0.416 4.944 4.527 0.002 0.000 0.336 211 F C -2.954 172.861 175.800 0.024 0.000 1.437 211 F CA -2.453 55.561 58.000 0.024 0.000 1.142 211 F CB 0.787 39.834 39.000 0.078 0.000 1.530 211 F HN -0.050 nan 8.300 nan 0.000 0.591 212 P HA 0.474 nan 4.420 nan 0.000 0.282 212 P C -0.451 176.964 177.300 0.191 0.000 1.249 212 P CA -0.313 62.852 63.100 0.109 0.000 0.806 212 P CB 1.748 33.464 31.700 0.027 0.000 0.984 213 S N 0.987 116.830 115.700 0.239 0.000 2.570 213 S HA 0.801 5.272 4.470 0.002 0.000 0.270 213 S C -1.592 173.211 174.600 0.339 0.000 1.149 213 S CA -0.801 57.567 58.200 0.279 0.000 0.837 213 S CB 1.135 64.540 63.200 0.343 0.000 1.124 213 S HN 0.532 nan 8.310 nan 0.000 0.465 214 Y N -1.367 118.994 120.300 0.100 0.000 2.544 214 Y HA 0.896 5.447 4.550 0.002 0.000 0.342 214 Y C -3.414 172.286 175.900 -0.334 0.000 1.062 214 Y CA -2.434 55.603 58.100 -0.105 0.000 1.023 214 Y CB 1.358 39.779 38.460 -0.065 0.000 1.308 214 Y HN 0.586 nan 8.280 nan 0.000 0.457 215 P HA 0.443 nan 4.420 nan 0.000 0.283 215 P C -1.316 175.890 177.300 -0.155 0.000 1.271 215 P CA -0.332 62.431 63.100 -0.562 0.000 0.841 215 P CB 2.381 33.573 31.700 -0.848 0.000 1.122 216 E N -0.003 120.125 120.200 -0.120 0.000 2.367 216 E HA 0.525 4.876 4.350 0.002 0.000 0.273 216 E C -0.837 175.738 176.600 -0.042 0.000 0.903 216 E CA -0.755 55.624 56.400 -0.034 0.000 0.764 216 E CB 2.040 31.747 29.700 0.010 0.000 1.252 216 E HN 0.349 nan 8.360 nan 0.000 0.446 217 I N 3.485 124.040 120.570 -0.024 0.000 2.354 217 I HA 0.321 4.493 4.170 0.002 0.000 0.286 217 I C -0.654 175.458 176.117 -0.008 0.000 1.007 217 I CA -0.441 60.849 61.300 -0.016 0.000 1.167 217 I CB 0.504 38.497 38.000 -0.012 0.000 1.320 217 I HN 0.218 nan 8.210 nan 0.000 0.458 218 L N 5.113 126.332 121.223 -0.008 0.000 2.331 218 L HA 0.770 5.111 4.340 0.002 0.000 0.275 218 L C 0.566 177.435 176.870 -0.002 0.000 1.022 218 L CA -0.624 54.214 54.840 -0.004 0.000 0.812 218 L CB 1.828 43.883 42.059 -0.007 0.000 1.257 218 L HN 0.638 nan 8.230 nan 0.000 0.435 219 A N 0.000 122.821 122.820 0.001 0.000 2.254 219 A HA 0.000 4.321 4.320 0.002 0.000 0.244 219 A CA 0.000 52.039 52.037 0.003 0.000 0.836 219 A CB 0.000 19.003 19.000 0.005 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486