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 3cb0_1_B DATA FIRST_RESID 11 DATA SEQUENCE VSTVESKAYR DAMSHYAGAV QIVTTAGAAG RRGLTLTAAC SVSDNPPTIL DATA SEQUENCE ICLQKIHEEN RIFIENGVFA INTLAGPHQQ LADAFSGRIG LTQDERFELA DATA SEQUENCE AWEILATGAP VLKGALAAFD CRVVSVQDHS THHVLFGEVV GLSSHAEEEA DATA SEQUENCE LIYLNRRYHK LEL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.088 176.094 -0.010 0.000 1.182 11 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 11 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 12 S N 1.756 117.450 115.700 -0.010 0.000 2.576 12 S HA 0.589 5.059 4.470 0.000 0.000 0.276 12 S C 0.526 175.114 174.600 -0.019 0.000 1.339 12 S CA 0.232 58.424 58.200 -0.014 0.000 1.039 12 S CB 0.948 64.141 63.200 -0.011 0.000 0.902 12 S HN 1.470 nan 8.310 nan 0.000 0.516 13 T N -0.408 114.129 114.554 -0.029 0.000 2.868 13 T HA 0.402 4.753 4.350 0.000 0.000 0.292 13 T C 0.678 175.356 174.700 -0.035 0.000 1.028 13 T CA -0.995 61.078 62.100 -0.044 0.000 1.059 13 T CB 0.189 69.015 68.868 -0.070 0.000 0.991 13 T HN 0.522 nan 8.240 nan 0.000 0.531 14 V N -0.564 119.329 119.914 -0.036 0.000 3.237 14 V HA 0.311 4.431 4.120 0.000 0.000 0.305 14 V C 0.434 176.524 176.094 -0.007 0.000 1.096 14 V CA -0.986 61.309 62.300 -0.008 0.000 1.130 14 V CB -0.032 31.805 31.823 0.023 0.000 1.048 14 V HN 0.844 nan 8.190 nan 0.000 0.484 15 E N 2.097 122.308 120.200 0.017 0.000 2.392 15 E HA 0.170 4.520 4.350 0.000 0.000 0.264 15 E C 1.353 177.985 176.600 0.054 0.000 1.024 15 E CA 0.418 56.832 56.400 0.023 0.000 0.903 15 E CB 1.259 30.973 29.700 0.024 0.000 0.963 15 E HN 0.829 nan 8.360 nan 0.000 0.432 16 S N 2.528 118.256 115.700 0.047 0.000 2.370 16 S HA -0.219 4.251 4.470 0.000 0.000 0.226 16 S C 1.672 176.346 174.600 0.124 0.000 1.033 16 S CA 1.634 59.888 58.200 0.090 0.000 1.011 16 S CB -0.010 63.224 63.200 0.058 0.000 0.852 16 S HN 0.497 nan 8.310 nan 0.000 0.457 17 K N 1.363 121.806 120.400 0.072 0.000 2.026 17 K HA -0.065 4.255 4.320 0.000 0.000 0.208 17 K C 2.296 178.923 176.600 0.045 0.000 1.048 17 K CA 1.203 57.520 56.287 0.051 0.000 0.929 17 K CB -0.402 32.116 32.500 0.031 0.000 0.713 17 K HN 0.284 nan 8.250 nan 0.000 0.439 18 A N 0.514 123.364 122.820 0.051 0.000 1.908 18 A HA -0.224 4.096 4.320 0.000 0.000 0.218 18 A C 2.095 179.711 177.584 0.054 0.000 1.181 18 A CA 1.654 53.713 52.037 0.037 0.000 0.627 18 A CB -0.992 18.032 19.000 0.041 0.000 0.818 18 A HN 0.617 nan 8.150 nan 0.000 0.445 19 Y N 0.584 120.869 120.300 -0.025 0.000 2.114 19 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 19 Y C 2.513 178.396 175.900 -0.029 0.000 1.143 19 Y CA 2.122 60.206 58.100 -0.026 0.000 1.135 19 Y CB -0.365 38.081 38.460 -0.024 0.000 0.980 19 Y HN 0.256 nan 8.280 nan 0.000 0.499 20 R N 0.040 120.495 120.500 -0.076 0.000 2.105 20 R HA -0.169 4.171 4.340 0.000 0.000 0.239 20 R C 1.765 177.971 176.300 -0.157 0.000 1.135 20 R CA 1.532 57.538 56.100 -0.156 0.000 0.967 20 R CB -0.422 29.869 30.300 -0.015 0.000 0.861 20 R HN 0.416 nan 8.270 nan 0.000 0.442 21 D N 0.570 120.904 120.400 -0.111 0.000 2.117 21 D HA -0.118 4.522 4.640 0.000 0.000 0.197 21 D C 1.809 177.970 176.300 -0.231 0.000 0.987 21 D CA 1.522 55.445 54.000 -0.128 0.000 0.829 21 D CB -0.234 40.510 40.800 -0.094 0.000 0.961 21 D HN 0.238 nan 8.370 nan 0.000 0.460 22 A N 0.701 123.381 122.820 -0.232 0.000 1.930 22 A HA -0.113 4.207 4.320 0.000 0.000 0.217 22 A C 2.099 179.556 177.584 -0.213 0.000 1.175 22 A CA 1.031 52.912 52.037 -0.260 0.000 0.627 22 A CB -0.365 18.548 19.000 -0.146 0.000 0.815 22 A HN 0.083 nan 8.150 nan 0.000 0.443 23 M N 0.945 120.373 119.600 -0.287 0.000 2.460 23 M HA -0.097 4.383 4.480 0.000 0.000 0.263 23 M C 2.247 178.515 176.300 -0.053 0.000 1.071 23 M CA 1.624 56.787 55.300 -0.227 0.000 1.096 23 M CB -1.182 31.130 32.600 -0.480 0.000 1.408 23 M HN 0.675 nan 8.290 nan 0.000 0.463 24 S N -1.319 114.351 115.700 -0.050 0.000 2.507 24 S HA -0.132 4.338 4.470 0.000 0.000 0.235 24 S C 1.459 176.174 174.600 0.193 0.000 0.988 24 S CA 0.841 59.074 58.200 0.056 0.000 0.944 24 S CB -0.841 62.382 63.200 0.039 0.000 0.762 24 S HN 0.616 nan 8.310 nan 0.000 0.526 25 H N -1.389 117.680 119.070 -0.001 0.000 2.539 25 H HA 0.232 4.788 4.556 0.000 0.000 0.269 25 H C -0.586 174.755 175.328 0.022 0.000 0.980 25 H CA -0.155 55.888 56.048 -0.008 0.000 1.152 25 H CB 0.232 29.982 29.762 -0.021 0.000 1.407 25 H HN 0.536 nan 8.280 nan 0.000 0.564 26 Y N 1.724 122.045 120.300 0.035 0.000 2.491 26 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 26 Y C -0.218 175.671 175.900 -0.018 0.000 0.969 26 Y CA -1.265 56.829 58.100 -0.010 0.000 1.241 26 Y CB 0.260 38.698 38.460 -0.037 0.000 1.105 26 Y HN 0.053 nan 8.280 nan 0.000 0.503 27 A N 3.908 126.855 122.820 0.212 0.000 2.445 27 A HA 0.574 4.894 4.320 0.000 0.000 0.242 27 A C 0.312 178.019 177.584 0.206 0.000 1.075 27 A CA 0.375 52.488 52.037 0.126 0.000 0.777 27 A CB 0.082 19.079 19.000 -0.006 0.000 1.013 27 A HN 0.922 nan 8.150 nan 0.000 0.493 28 G N -0.247 108.638 108.800 0.143 0.000 2.643 28 G HA2 0.657 4.617 3.960 0.000 0.000 0.305 28 G HA3 0.657 4.617 3.960 0.000 0.000 0.305 28 G C -0.248 174.716 174.900 0.108 0.000 1.387 28 G CA 0.102 45.270 45.100 0.114 0.000 0.982 28 G HN 1.406 nan 8.290 nan 0.000 0.501 29 A N 1.570 124.445 122.820 0.092 0.000 2.492 29 A HA 0.502 4.822 4.320 0.000 0.000 0.254 29 A C 0.516 178.165 177.584 0.107 0.000 1.091 29 A CA -0.164 51.935 52.037 0.104 0.000 0.768 29 A CB 0.345 19.401 19.000 0.093 0.000 1.028 29 A HN 0.973 nan 8.150 nan 0.000 0.498 30 V N 4.954 124.958 119.914 0.150 0.000 2.508 30 V HA 0.184 4.304 4.120 0.000 0.000 0.281 30 V C 0.092 176.264 176.094 0.130 0.000 1.041 30 V CA -0.195 62.198 62.300 0.155 0.000 1.016 30 V CB 0.620 32.608 31.823 0.275 0.000 0.984 30 V HN 0.934 nan 8.190 nan 0.000 0.478 31 Q N 4.363 124.215 119.800 0.088 0.000 2.297 31 Q HA 0.644 4.984 4.340 0.000 0.000 0.268 31 Q C -0.789 175.240 176.000 0.048 0.000 1.045 31 Q CA -0.698 55.150 55.803 0.076 0.000 0.861 31 Q CB 2.943 31.718 28.738 0.063 0.000 1.344 31 Q HN 0.624 nan 8.270 nan 0.000 0.452 32 I N 1.208 121.796 120.570 0.029 0.000 2.382 32 I HA 0.305 4.475 4.170 0.000 0.000 0.286 32 I C -0.546 175.579 176.117 0.014 0.000 1.002 32 I CA -0.941 60.334 61.300 -0.041 0.000 1.135 32 I CB 1.784 39.684 38.000 -0.167 0.000 1.288 32 I HN 0.130 nan 8.210 nan 0.000 0.448 33 V N 5.219 125.143 119.914 0.018 0.000 2.439 33 V HA 0.524 4.644 4.120 0.000 0.000 0.282 33 V C 0.391 176.643 176.094 0.264 0.000 1.039 33 V CA -0.313 62.060 62.300 0.123 0.000 0.913 33 V CB 1.567 33.368 31.823 -0.037 0.000 0.983 33 V HN 0.874 nan 8.190 nan 0.000 0.460 34 T N 0.662 115.430 114.554 0.357 0.000 2.916 34 T HA 0.796 5.146 4.350 0.000 0.000 0.292 34 T C -0.502 174.355 174.700 0.261 0.000 1.064 34 T CA -0.703 61.565 62.100 0.280 0.000 1.011 34 T CB 2.209 71.150 68.868 0.121 0.000 1.152 34 T HN 0.707 nan 8.240 nan 0.000 0.510 35 T N -0.613 113.897 114.554 -0.073 0.000 2.853 35 T HA 0.738 5.088 4.350 0.000 0.000 0.311 35 T C -1.853 172.705 174.700 -0.237 0.000 1.307 35 T CA -0.056 61.936 62.100 -0.181 0.000 1.019 35 T CB 1.264 69.836 68.868 -0.493 0.000 1.264 35 T HN 1.494 nan 8.240 nan 0.000 0.497 36 A N 0.903 123.617 122.820 -0.178 0.000 2.612 36 A HA 0.998 5.318 4.320 0.000 0.000 0.293 36 A C 0.080 177.588 177.584 -0.125 0.000 1.075 36 A CA 0.137 52.061 52.037 -0.187 0.000 0.680 36 A CB 1.199 20.077 19.000 -0.204 0.000 1.279 36 A HN 1.960 nan 8.150 nan 0.000 0.411 37 G N -1.104 107.626 108.800 -0.117 0.000 2.332 37 G HA2 0.555 4.515 3.960 0.000 0.000 0.265 37 G HA3 0.555 4.515 3.960 0.000 0.000 0.265 37 G C 0.786 175.641 174.900 -0.075 0.000 1.329 37 G CA 0.573 45.625 45.100 -0.080 0.000 0.949 37 G HN 1.984 nan 8.290 nan 0.000 0.476 38 A N -0.502 122.286 122.820 -0.054 0.000 2.019 38 A HA 0.409 4.729 4.320 0.000 0.000 0.219 38 A C 2.449 180.004 177.584 -0.049 0.000 1.164 38 A CA 2.809 54.819 52.037 -0.045 0.000 0.644 38 A CB -0.635 18.346 19.000 -0.031 0.000 0.805 38 A HN 2.097 nan 8.150 nan 0.000 0.449 39 A N -1.617 121.168 122.820 -0.059 0.000 2.275 39 A HA 0.500 4.820 4.320 0.000 0.000 0.212 39 A C 1.268 178.804 177.584 -0.079 0.000 1.201 39 A CA 1.126 53.128 52.037 -0.059 0.000 0.843 39 A CB -0.791 18.176 19.000 -0.056 0.000 0.873 39 A HN 2.036 nan 8.150 nan 0.000 0.492 40 G N -0.920 107.821 108.800 -0.099 0.000 2.525 40 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 40 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 40 G C -0.456 174.340 174.900 -0.172 0.000 1.290 40 G CA -0.356 44.673 45.100 -0.118 0.000 0.915 40 G HN 0.669 nan 8.290 nan 0.000 0.548 41 R N 0.185 120.567 120.500 -0.196 0.000 2.294 41 R HA 0.724 5.064 4.340 0.000 0.000 0.319 41 R C 0.077 176.283 176.300 -0.156 0.000 0.984 41 R CA -0.684 55.245 56.100 -0.285 0.000 0.861 41 R CB 0.971 30.985 30.300 -0.476 0.000 1.104 41 R HN 0.816 nan 8.270 nan 0.000 0.451 42 R N 2.368 122.795 120.500 -0.123 0.000 2.698 42 R HA 0.539 4.879 4.340 0.000 0.000 0.275 42 R C -1.566 174.878 176.300 0.241 0.000 1.001 42 R CA -0.652 55.497 56.100 0.081 0.000 0.896 42 R CB 2.216 32.441 30.300 -0.125 0.000 1.218 42 R HN 0.787 nan 8.270 nan 0.000 0.462 43 G N 3.142 112.189 108.800 0.410 0.000 2.619 43 G HA2 0.658 4.618 3.960 0.000 0.000 0.296 43 G HA3 0.658 4.618 3.960 0.000 0.000 0.296 43 G C -1.510 173.569 174.900 0.298 0.000 1.334 43 G CA -0.857 44.351 45.100 0.180 0.000 0.934 43 G HN 0.660 nan 8.290 nan 0.000 0.476 44 L N -1.536 119.777 121.223 0.149 0.000 2.506 44 L HA 0.785 5.125 4.340 0.000 0.000 0.257 44 L C -0.629 176.270 176.870 0.048 0.000 0.964 44 L CA -0.934 53.999 54.840 0.155 0.000 0.836 44 L CB 1.866 43.982 42.059 0.094 0.000 1.384 44 L HN 0.426 nan 8.230 nan 0.000 0.410 45 T N 3.422 118.031 114.554 0.091 0.000 2.870 45 T HA 0.586 4.936 4.350 0.000 0.000 0.300 45 T C -0.435 174.259 174.700 -0.010 0.000 0.989 45 T CA 0.139 62.273 62.100 0.058 0.000 1.139 45 T CB 0.776 69.709 68.868 0.109 0.000 0.920 45 T HN 0.581 nan 8.240 nan 0.000 0.537 46 L N 3.054 124.263 121.223 -0.023 0.000 2.513 46 L HA 0.525 4.865 4.340 0.000 0.000 0.261 46 L C 0.761 177.600 176.870 -0.053 0.000 0.945 46 L CA -0.364 54.438 54.840 -0.063 0.000 0.848 46 L CB 2.072 44.074 42.059 -0.096 0.000 1.334 46 L HN 0.768 nan 8.230 nan 0.000 0.407 47 T N -0.224 114.283 114.554 -0.078 0.000 2.958 47 T HA 0.331 4.681 4.350 0.000 0.000 0.256 47 T C 0.670 175.312 174.700 -0.097 0.000 0.983 47 T CA 0.494 62.555 62.100 -0.066 0.000 0.924 47 T CB 0.434 69.264 68.868 -0.062 0.000 1.136 47 T HN 0.573 nan 8.240 nan 0.000 0.506 48 A N 1.529 124.274 122.820 -0.124 0.000 2.990 48 A HA 0.810 5.130 4.320 0.000 0.000 0.282 48 A C 0.459 177.942 177.584 -0.168 0.000 1.688 48 A CA -0.256 51.685 52.037 -0.161 0.000 1.391 48 A CB -1.233 17.660 19.000 -0.179 0.000 1.112 48 A HN 0.901 nan 8.150 nan 0.000 0.588 49 A N 0.511 123.243 122.820 -0.148 0.000 2.572 49 A HA 0.805 5.125 4.320 0.000 0.000 0.295 49 A C -0.459 177.045 177.584 -0.133 0.000 1.072 49 A CA -0.018 51.926 52.037 -0.156 0.000 0.691 49 A CB 0.890 19.813 19.000 -0.129 0.000 1.291 49 A HN 2.062 nan 8.150 nan 0.000 0.404 50 C N -0.574 118.636 119.300 -0.149 0.000 3.312 50 C HA 0.830 5.290 4.460 0.000 0.000 0.332 50 C C 0.004 174.914 174.990 -0.134 0.000 1.340 50 C CA -0.335 58.610 59.018 -0.122 0.000 1.265 50 C CB 0.859 28.547 27.740 -0.087 0.000 1.563 50 C HN 1.565 nan 8.230 nan 0.000 0.471 51 S N 0.486 116.115 115.700 -0.119 0.000 2.531 51 S HA 0.429 4.899 4.470 0.000 0.000 0.279 51 S C 0.720 175.293 174.600 -0.046 0.000 1.305 51 S CA -0.125 58.013 58.200 -0.103 0.000 1.058 51 S CB 0.673 63.812 63.200 -0.101 0.000 0.899 51 S HN 0.946 nan 8.310 nan 0.000 0.493 52 V N 3.964 123.872 119.914 -0.010 0.000 2.672 52 V HA 0.222 4.342 4.120 0.000 0.000 0.242 52 V C 0.664 176.790 176.094 0.054 0.000 1.059 52 V CA 1.078 63.410 62.300 0.053 0.000 1.081 52 V CB -0.046 31.871 31.823 0.156 0.000 0.752 52 V HN 0.972 nan 8.190 nan 0.000 0.472 53 S N 0.114 115.840 115.700 0.043 0.000 2.552 53 S HA 0.441 4.911 4.470 0.000 0.000 0.272 53 S C -1.854 172.764 174.600 0.030 0.000 1.150 53 S CA -0.928 57.295 58.200 0.038 0.000 0.849 53 S CB 2.256 65.486 63.200 0.049 0.000 1.113 53 S HN 0.362 nan 8.310 nan 0.000 0.458 54 D N 0.346 120.763 120.400 0.027 0.000 2.294 54 D HA 0.371 5.011 4.640 0.000 0.000 0.250 54 D C -0.001 176.317 176.300 0.030 0.000 1.058 54 D CA -0.388 53.631 54.000 0.031 0.000 0.950 54 D CB 0.136 40.954 40.800 0.030 0.000 1.158 54 D HN 0.908 nan 8.370 nan 0.000 0.453 55 N N 0.260 118.978 118.700 0.030 0.000 2.573 55 N HA -0.106 4.635 4.740 0.000 0.000 0.275 55 N C -2.345 173.181 175.510 0.026 0.000 1.208 55 N CA -0.384 52.682 53.050 0.026 0.000 0.688 55 N CB -0.340 38.160 38.487 0.021 0.000 0.882 55 N HN 0.418 nan 8.380 nan 0.000 0.548 56 P HA 0.352 nan 4.420 nan 0.000 0.281 56 P C -2.775 174.550 177.300 0.041 0.000 1.249 56 P CA -1.319 61.800 63.100 0.032 0.000 0.810 56 P CB 0.487 32.205 31.700 0.030 0.000 1.008 57 P HA 0.092 nan 4.420 nan 0.000 0.258 57 P C -0.649 176.683 177.300 0.053 0.000 1.187 57 P CA 0.898 64.027 63.100 0.050 0.000 0.767 57 P CB -0.042 31.697 31.700 0.065 0.000 0.770 58 T N 4.630 119.215 114.554 0.052 0.000 2.971 58 T HA 0.620 4.970 4.350 0.000 0.000 0.304 58 T C -0.192 174.541 174.700 0.053 0.000 1.038 58 T CA -0.343 61.807 62.100 0.084 0.000 1.007 58 T CB 0.811 69.759 68.868 0.134 0.000 1.055 58 T HN 0.114 nan 8.240 nan 0.000 0.451 59 I N 3.205 123.811 120.570 0.060 0.000 2.828 59 I HA 0.653 4.823 4.170 0.000 0.000 0.302 59 I C -1.091 175.020 176.117 -0.010 0.000 1.101 59 I CA -1.479 59.816 61.300 -0.008 0.000 1.031 59 I CB 2.051 40.028 38.000 -0.038 0.000 1.231 59 I HN 0.475 nan 8.210 nan 0.000 0.427 60 L N 4.296 125.402 121.223 -0.194 0.000 2.333 60 L HA 0.868 5.208 4.340 0.000 0.000 0.269 60 L C -0.671 176.015 176.870 -0.307 0.000 1.010 60 L CA -0.621 53.985 54.840 -0.390 0.000 0.818 60 L CB 1.664 43.178 42.059 -0.907 0.000 1.306 60 L HN 0.594 nan 8.230 nan 0.000 0.430 61 I N -1.473 118.873 120.570 -0.374 0.000 2.828 61 I HA 0.793 4.963 4.170 0.000 0.000 0.302 61 I C -1.199 174.736 176.117 -0.303 0.000 1.101 61 I CA -0.673 60.406 61.300 -0.369 0.000 1.031 61 I CB 2.227 39.893 38.000 -0.557 0.000 1.231 61 I HN 0.666 nan 8.210 nan 0.000 0.427 62 C N 5.376 124.546 119.300 -0.218 0.000 2.319 62 C HA 0.694 5.154 4.460 0.000 0.000 0.323 62 C C -0.069 174.944 174.990 0.038 0.000 1.277 62 C CA -0.543 58.428 59.018 -0.079 0.000 1.517 62 C CB 0.440 28.103 27.740 -0.129 0.000 2.206 62 C HN 0.570 nan 8.230 nan 0.000 0.486 63 L N 3.262 124.524 121.223 0.064 0.000 2.333 63 L HA 0.416 4.756 4.340 0.000 0.000 0.280 63 L C 0.137 176.942 176.870 -0.108 0.000 1.004 63 L CA -0.351 54.474 54.840 -0.024 0.000 0.820 63 L CB 1.199 43.188 42.059 -0.116 0.000 1.247 63 L HN 0.657 nan 8.230 nan 0.000 0.416 64 Q N 2.423 122.051 119.800 -0.287 0.000 2.263 64 Q HA -0.018 4.322 4.340 0.000 0.000 0.289 64 Q C 0.495 176.383 176.000 -0.188 0.000 1.061 64 Q CA 0.324 55.825 55.803 -0.503 0.000 0.927 64 Q CB 1.165 29.800 28.738 -0.172 0.000 1.154 64 Q HN 0.468 nan 8.270 nan 0.000 0.378 65 K N 2.155 122.376 120.400 -0.298 0.000 2.217 65 K HA -0.099 4.221 4.320 0.000 0.000 0.202 65 K C 1.698 178.251 176.600 -0.078 0.000 1.051 65 K CA 0.669 56.834 56.287 -0.204 0.000 0.952 65 K CB 0.082 32.373 32.500 -0.349 0.000 0.736 65 K HN 0.603 nan 8.250 nan 0.000 0.453 66 I N 0.866 121.357 120.570 -0.133 0.000 2.454 66 I HA -0.209 3.961 4.170 0.000 0.000 0.254 66 I C -0.058 175.922 176.117 -0.228 0.000 1.156 66 I CA 1.010 62.202 61.300 -0.179 0.000 1.433 66 I CB 0.109 37.967 38.000 -0.237 0.000 1.082 66 I HN 0.167 nan 8.210 nan 0.000 0.432 67 H N 0.398 119.457 119.070 -0.018 0.000 2.969 67 H HA 0.059 4.615 4.556 0.000 0.000 0.269 67 H C 0.923 176.283 175.328 0.054 0.000 1.223 67 H CA -0.160 55.899 56.048 0.019 0.000 1.400 67 H CB 0.844 30.620 29.762 0.022 0.000 1.500 67 H HN 0.095 nan 8.280 nan 0.000 0.486 68 E N 2.264 122.534 120.200 0.117 0.000 2.209 68 E HA -0.181 4.169 4.350 0.000 0.000 0.196 68 E C 1.264 177.937 176.600 0.121 0.000 0.993 68 E CA 1.081 57.545 56.400 0.106 0.000 0.819 68 E CB 0.175 29.913 29.700 0.062 0.000 0.745 68 E HN 0.581 nan 8.360 nan 0.000 0.477 69 E N 0.289 120.570 120.200 0.135 0.000 2.333 69 E HA -0.135 4.215 4.350 0.000 0.000 0.198 69 E C 1.232 177.932 176.600 0.167 0.000 1.007 69 E CA 0.463 56.936 56.400 0.122 0.000 0.845 69 E CB -0.250 29.520 29.700 0.115 0.000 0.766 69 E HN 0.336 nan 8.360 nan 0.000 0.507 70 N N 0.899 119.733 118.700 0.224 0.000 2.520 70 N HA -0.091 4.649 4.740 0.000 0.000 0.185 70 N C 1.449 177.107 175.510 0.247 0.000 1.068 70 N CA 0.353 53.594 53.050 0.318 0.000 0.911 70 N CB -0.081 38.542 38.487 0.226 0.000 0.961 70 N HN 0.120 nan 8.380 nan 0.000 0.446 71 R N 0.678 121.245 120.500 0.113 0.000 2.193 71 R HA 0.032 4.372 4.340 0.000 0.000 0.229 71 R C 1.984 178.308 176.300 0.039 0.000 1.110 71 R CA 0.277 56.387 56.100 0.016 0.000 0.988 71 R CB -0.543 29.767 30.300 0.016 0.000 0.871 71 R HN 0.375 nan 8.270 nan 0.000 0.458 72 I N 0.173 120.767 120.570 0.041 0.000 2.264 72 I HA -0.300 3.870 4.170 0.000 0.000 0.248 72 I C 1.836 177.899 176.117 -0.091 0.000 1.111 72 I CA 1.475 62.738 61.300 -0.063 0.000 1.382 72 I CB -0.380 37.531 38.000 -0.149 0.000 1.060 72 I HN -0.015 nan 8.210 nan 0.000 0.418 73 F N 0.721 120.669 119.950 -0.003 0.000 2.095 73 F HA -0.222 4.305 4.527 0.000 0.000 0.298 73 F C 2.353 178.170 175.800 0.029 0.000 1.104 73 F CA 1.565 59.579 58.000 0.023 0.000 1.232 73 F CB -0.553 38.438 39.000 -0.015 0.000 0.987 73 F HN -0.051 nan 8.300 nan 0.000 0.475 74 I N -0.205 120.460 120.570 0.159 0.000 2.202 74 I HA -0.244 3.926 4.170 0.000 0.000 0.242 74 I C 2.179 178.329 176.117 0.055 0.000 1.091 74 I CA 1.452 62.796 61.300 0.073 0.000 1.368 74 I CB -0.529 37.451 38.000 -0.033 0.000 1.058 74 I HN 0.147 nan 8.210 nan 0.000 0.410 75 E N 0.822 121.039 120.200 0.028 0.000 2.077 75 E HA -0.192 4.158 4.350 0.000 0.000 0.193 75 E C 1.881 178.487 176.600 0.009 0.000 0.989 75 E CA 1.148 57.554 56.400 0.010 0.000 0.800 75 E CB -0.101 29.595 29.700 -0.007 0.000 0.746 75 E HN 0.416 nan 8.360 nan 0.000 0.452 76 N N -0.326 118.376 118.700 0.003 0.000 2.270 76 N HA -0.069 4.671 4.740 0.000 0.000 0.181 76 N C 1.246 176.777 175.510 0.035 0.000 1.016 76 N CA 1.251 54.299 53.050 -0.003 0.000 0.870 76 N CB 0.058 38.519 38.487 -0.043 0.000 0.979 76 N HN 0.317 nan 8.380 nan 0.000 0.431 77 G N -0.082 108.768 108.800 0.083 0.000 2.155 77 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 77 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 77 G C 0.049 175.017 174.900 0.113 0.000 0.983 77 G CA 0.902 46.065 45.100 0.105 0.000 0.676 77 G HN 0.541 nan 8.290 nan 0.000 0.528 78 V N -2.547 117.448 119.914 0.135 0.000 3.049 78 V HA 0.986 5.106 4.120 0.000 0.000 0.309 78 V C -0.523 175.720 176.094 0.249 0.000 1.148 78 V CA -1.017 61.331 62.300 0.081 0.000 0.990 78 V CB 2.037 33.865 31.823 0.008 0.000 1.039 78 V HN 1.535 nan 8.190 nan 0.000 0.430 79 F N 0.495 120.528 119.950 0.138 0.000 2.678 79 F HA 1.014 5.541 4.527 0.000 0.000 0.308 79 F C -0.540 175.354 175.800 0.156 0.000 1.118 79 F CA -0.791 57.329 58.000 0.200 0.000 0.959 79 F CB 1.123 40.317 39.000 0.323 0.000 1.305 79 F HN 0.985 nan 8.300 nan 0.000 0.443 80 A N 2.752 125.795 122.820 0.372 0.000 2.342 80 A HA 0.832 5.152 4.320 0.000 0.000 0.323 80 A C -1.155 176.658 177.584 0.381 0.000 1.125 80 A CA -0.823 51.381 52.037 0.279 0.000 0.785 80 A CB 0.936 20.050 19.000 0.189 0.000 1.221 80 A HN 0.777 nan 8.150 nan 0.000 0.463 81 I N 2.978 123.779 120.570 0.385 0.000 2.312 81 I HA 0.225 4.395 4.170 0.000 0.000 0.290 81 I C -0.451 175.854 176.117 0.314 0.000 1.008 81 I CA -0.429 61.079 61.300 0.346 0.000 1.226 81 I CB 1.133 39.347 38.000 0.358 0.000 1.371 81 I HN 0.554 nan 8.210 nan 0.000 0.468 82 N N 5.213 124.041 118.700 0.213 0.000 2.476 82 N HA 0.257 4.997 4.740 0.000 0.000 0.257 82 N C -0.701 174.883 175.510 0.122 0.000 0.970 82 N CA -0.428 52.709 53.050 0.145 0.000 0.938 82 N CB 1.932 40.485 38.487 0.111 0.000 1.144 82 N HN 0.463 nan 8.380 nan 0.000 0.500 83 T N 2.955 117.599 114.554 0.150 0.000 2.761 83 T HA 0.263 4.613 4.350 0.000 0.000 0.296 83 T C 0.919 175.692 174.700 0.122 0.000 0.934 83 T CA -0.305 61.890 62.100 0.159 0.000 1.091 83 T CB 0.600 69.598 68.868 0.218 0.000 0.896 83 T HN 0.149 nan 8.240 nan 0.000 0.515 84 L N 2.635 123.940 121.223 0.138 0.000 2.375 84 L HA 0.654 4.994 4.340 0.000 0.000 0.271 84 L C 0.734 177.771 176.870 0.279 0.000 1.107 84 L CA -0.768 54.193 54.840 0.202 0.000 0.806 84 L CB 0.752 42.923 42.059 0.187 0.000 1.146 84 L HN 0.684 nan 8.230 nan 0.000 0.447 85 A N 1.446 124.539 122.820 0.455 0.000 2.373 85 A HA 0.651 4.971 4.320 0.000 0.000 0.291 85 A C 1.108 178.700 177.584 0.014 0.000 1.171 85 A CA 0.119 52.256 52.037 0.167 0.000 0.922 85 A CB 0.556 19.604 19.000 0.080 0.000 1.400 85 A HN 0.830 nan 8.150 nan 0.000 0.474 86 G N -0.019 108.755 108.800 -0.042 0.000 2.556 86 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 86 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 86 G C -0.846 173.969 174.900 -0.142 0.000 1.156 86 G CA 1.720 46.783 45.100 -0.061 0.000 0.766 86 G HN 0.586 nan 8.290 nan 0.000 0.583 87 P HA 0.080 nan 4.420 nan 0.000 0.245 87 P C 0.449 177.578 177.300 -0.284 0.000 1.212 87 P CA 0.601 63.511 63.100 -0.317 0.000 0.774 87 P CB 0.120 31.591 31.700 -0.381 0.000 0.999 88 H N -1.102 117.954 119.070 -0.024 0.000 2.505 88 H HA 0.176 4.732 4.556 0.000 0.000 0.289 88 H C 1.649 176.949 175.328 -0.046 0.000 1.052 88 H CA 0.037 56.069 56.048 -0.026 0.000 1.156 88 H CB 0.223 29.981 29.762 -0.008 0.000 1.507 88 H HN 0.122 nan 8.280 nan 0.000 0.548 89 Q N 1.542 121.336 119.800 -0.009 0.000 2.061 89 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 89 Q C 2.360 178.292 176.000 -0.115 0.000 0.984 89 Q CA 1.790 57.511 55.803 -0.137 0.000 0.846 89 Q CB 0.055 28.697 28.738 -0.159 0.000 0.902 89 Q HN 0.517 nan 8.270 nan 0.000 0.421 90 Q N -0.869 118.905 119.800 -0.044 0.000 2.096 90 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 90 Q C 1.909 177.918 176.000 0.015 0.000 0.982 90 Q CA 1.590 57.379 55.803 -0.023 0.000 0.850 90 Q CB -0.212 28.524 28.738 -0.004 0.000 0.901 90 Q HN 0.449 nan 8.270 nan 0.000 0.422 91 L N 0.458 121.728 121.223 0.077 0.000 2.056 91 L HA -0.066 4.274 4.340 0.000 0.000 0.207 91 L C 2.284 179.278 176.870 0.207 0.000 1.078 91 L CA 2.002 56.945 54.840 0.172 0.000 0.749 91 L CB -0.833 41.332 42.059 0.176 0.000 0.901 91 L HN 0.289 nan 8.230 nan 0.000 0.433 92 A N -0.838 122.046 122.820 0.107 0.000 1.908 92 A HA -0.232 4.088 4.320 0.000 0.000 0.218 92 A C 1.992 179.623 177.584 0.078 0.000 1.181 92 A CA 1.979 54.079 52.037 0.104 0.000 0.627 92 A CB -0.758 18.255 19.000 0.023 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.445 93 D N 0.074 120.460 120.400 -0.024 0.000 2.117 93 D HA -0.043 4.597 4.640 0.000 0.000 0.197 93 D C 2.282 178.574 176.300 -0.014 0.000 0.987 93 D CA 1.519 55.510 54.000 -0.016 0.000 0.829 93 D CB -0.554 40.212 40.800 -0.056 0.000 0.961 93 D HN 0.416 nan 8.370 nan 0.000 0.460 94 A N 0.422 123.215 122.820 -0.044 0.000 1.883 94 A HA -0.178 4.142 4.320 0.000 0.000 0.217 94 A C 1.857 179.290 177.584 -0.251 0.000 1.186 94 A CA 1.155 53.084 52.037 -0.179 0.000 0.624 94 A CB -0.988 17.851 19.000 -0.268 0.000 0.822 94 A HN 0.191 nan 8.150 nan 0.000 0.444 95 F N 0.461 120.382 119.950 -0.048 0.000 2.811 95 F HA 0.042 4.569 4.527 0.000 0.000 0.301 95 F C 2.317 178.090 175.800 -0.045 0.000 1.151 95 F CA 0.911 58.871 58.000 -0.065 0.000 1.412 95 F CB 0.179 39.135 39.000 -0.074 0.000 1.113 95 F HN 0.320 nan 8.300 nan 0.000 0.579 96 S N -1.446 114.310 115.700 0.094 0.000 2.540 96 S HA 0.368 4.838 4.470 0.000 0.000 0.218 96 S C 1.747 176.347 174.600 -0.001 0.000 0.977 96 S CA 0.389 58.616 58.200 0.044 0.000 0.918 96 S CB 0.174 63.413 63.200 0.065 0.000 0.806 96 S HN 0.449 nan 8.310 nan 0.000 0.496 97 G N 2.078 110.865 108.800 -0.022 0.000 2.157 97 G HA2 -0.339 3.621 3.960 0.000 0.000 0.248 97 G HA3 -0.339 3.621 3.960 0.000 0.000 0.248 97 G C 0.813 175.705 174.900 -0.013 0.000 0.979 97 G CA 0.379 45.461 45.100 -0.031 0.000 0.650 97 G HN 0.554 nan 8.290 nan 0.000 0.529 98 R N 0.826 121.325 120.500 -0.002 0.000 2.127 98 R HA 0.036 4.376 4.340 0.000 0.000 0.238 98 R C 2.285 178.583 176.300 -0.003 0.000 1.134 98 R CA 1.884 57.991 56.100 0.012 0.000 0.975 98 R CB -0.281 30.037 30.300 0.030 0.000 0.865 98 R HN 0.950 nan 8.270 nan 0.000 0.447 99 I N -3.151 117.404 120.570 -0.025 0.000 3.856 99 I HA 0.433 4.603 4.170 0.000 0.000 0.330 99 I C 0.591 176.686 176.117 -0.038 0.000 1.546 99 I CA -0.036 61.246 61.300 -0.029 0.000 1.132 99 I CB 0.861 38.839 38.000 -0.037 0.000 1.157 99 I HN 0.264 nan 8.210 nan 0.000 0.440 100 G N 2.573 111.351 108.800 -0.036 0.000 2.550 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.277 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.277 100 G C -0.025 174.837 174.900 -0.063 0.000 1.190 100 G CA 0.032 45.111 45.100 -0.036 0.000 0.971 100 G HN 0.740 nan 8.290 nan 0.000 0.559 101 L N -1.538 119.654 121.223 -0.052 0.000 0.585 101 L HA -0.118 4.222 4.340 0.000 0.000 0.356 101 L C 1.150 177.982 176.870 -0.063 0.000 1.005 101 L CA 0.370 55.172 54.840 -0.063 0.000 1.223 101 L CB -1.332 40.668 42.059 -0.097 0.000 0.025 101 L HN 1.937 nan 8.230 nan 0.000 0.092 102 T N -1.250 113.279 114.554 -0.042 0.000 2.766 102 T HA 0.181 4.531 4.350 0.000 0.000 0.295 102 T C 0.865 175.543 174.700 -0.036 0.000 1.024 102 T CA -0.234 61.853 62.100 -0.023 0.000 1.018 102 T CB 1.241 70.108 68.868 -0.001 0.000 1.002 102 T HN 0.607 nan 8.240 nan 0.000 0.532 103 Q N 0.600 120.408 119.800 0.013 0.000 2.061 103 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 103 Q C 1.937 178.051 176.000 0.190 0.000 0.984 103 Q CA 1.962 57.816 55.803 0.086 0.000 0.846 103 Q CB -0.534 28.309 28.738 0.174 0.000 0.902 103 Q HN 0.734 nan 8.270 nan 0.000 0.421 104 D N 0.675 121.156 120.400 0.136 0.000 2.123 104 D HA -0.152 4.488 4.640 0.000 0.000 0.196 104 D C 1.769 178.144 176.300 0.125 0.000 0.992 104 D CA 1.051 55.135 54.000 0.139 0.000 0.833 104 D CB -0.082 40.752 40.800 0.057 0.000 0.954 104 D HN 0.396 nan 8.370 nan 0.000 0.455 105 E N 0.136 120.362 120.200 0.042 0.000 2.150 105 E HA -0.100 4.250 4.350 0.000 0.000 0.193 105 E C 2.215 178.790 176.600 -0.042 0.000 0.985 105 E CA 0.525 56.930 56.400 0.008 0.000 0.814 105 E CB 0.106 29.793 29.700 -0.021 0.000 0.752 105 E HN 0.235 nan 8.360 nan 0.000 0.466 106 R N -0.123 120.270 120.500 -0.178 0.000 2.066 106 R HA -0.087 4.253 4.340 0.000 0.000 0.232 106 R C 2.055 178.215 176.300 -0.234 0.000 1.131 106 R CA 1.180 56.974 56.100 -0.510 0.000 0.955 106 R CB -0.308 29.250 30.300 -1.236 0.000 0.851 106 R HN 0.130 nan 8.270 nan 0.000 0.432 107 F N 1.519 121.529 119.950 0.101 0.000 2.216 107 F HA -0.125 4.402 4.527 0.000 0.000 0.300 107 F C 2.062 178.116 175.800 0.422 0.000 1.085 107 F CA 1.251 59.460 58.000 0.348 0.000 1.326 107 F CB -0.167 38.826 39.000 -0.011 0.000 1.027 107 F HN 0.056 nan 8.300 nan 0.000 0.497 108 E N 0.113 120.530 120.200 0.362 0.000 2.265 108 E HA -0.177 4.173 4.350 0.000 0.000 0.196 108 E C 1.996 178.732 176.600 0.226 0.000 0.996 108 E CA 0.628 57.183 56.400 0.259 0.000 0.832 108 E CB -0.269 29.517 29.700 0.144 0.000 0.756 108 E HN 0.449 nan 8.360 nan 0.000 0.491 109 L N -0.073 121.284 121.223 0.224 0.000 2.552 109 L HA 0.066 4.406 4.340 0.000 0.000 0.227 109 L C 0.841 177.797 176.870 0.143 0.000 1.146 109 L CA -0.115 54.814 54.840 0.149 0.000 0.858 109 L CB -0.022 42.096 42.059 0.098 0.000 0.969 109 L HN 0.017 nan 8.230 nan 0.000 0.451 110 A N -0.644 122.301 122.820 0.209 0.000 2.564 110 A HA 0.828 5.148 4.320 0.000 0.000 0.288 110 A C -1.170 176.356 177.584 -0.096 0.000 1.164 110 A CA -0.275 51.740 52.037 -0.038 0.000 0.712 110 A CB 1.040 19.856 19.000 -0.306 0.000 1.303 110 A HN -0.036 nan 8.150 nan 0.000 0.418 111 A N -0.450 122.201 122.820 -0.283 0.000 2.301 111 A HA 0.686 5.006 4.320 0.000 0.000 0.312 111 A C -1.224 176.119 177.584 -0.401 0.000 1.182 111 A CA -0.221 51.716 52.037 -0.167 0.000 0.826 111 A CB 0.002 18.954 19.000 -0.080 0.000 1.134 111 A HN 0.779 nan 8.150 nan 0.000 0.501 112 W N 0.482 121.830 121.300 0.079 0.000 2.781 112 W HA 0.580 5.240 4.660 0.000 0.000 0.345 112 W C 0.325 176.869 176.519 0.042 0.000 1.085 112 W CA -0.371 57.018 57.345 0.074 0.000 1.198 112 W CB 1.354 30.881 29.460 0.111 0.000 1.423 112 W HN 0.854 nan 8.180 nan 0.000 0.532 113 E N 0.456 120.815 120.200 0.264 0.000 2.370 113 E HA 0.808 5.158 4.350 0.000 0.000 0.259 113 E C -1.284 175.398 176.600 0.138 0.000 0.947 113 E CA -0.954 55.538 56.400 0.154 0.000 0.809 113 E CB 2.124 31.882 29.700 0.098 0.000 1.300 113 E HN 0.401 nan 8.360 nan 0.000 0.419 114 I N 1.299 121.918 120.570 0.081 0.000 2.474 114 I HA 0.247 4.417 4.170 0.000 0.000 0.294 114 I C 0.254 176.394 176.117 0.038 0.000 1.005 114 I CA -0.624 60.708 61.300 0.052 0.000 1.113 114 I CB 1.589 39.604 38.000 0.026 0.000 1.289 114 I HN 0.540 nan 8.210 nan 0.000 0.436 115 L N 3.620 124.860 121.223 0.029 0.000 2.814 115 L HA 0.406 4.746 4.340 0.000 0.000 0.183 115 L C 1.883 178.755 176.870 0.003 0.000 1.362 115 L CA 0.574 55.421 54.840 0.012 0.000 1.674 115 L CB -0.396 41.666 42.059 0.005 0.000 1.673 115 L HN 0.721 nan 8.230 nan 0.000 0.869 116 A N -0.744 122.074 122.820 -0.003 0.000 1.984 116 A HA -0.002 4.318 4.320 0.000 0.000 0.203 116 A C 2.050 179.626 177.584 -0.013 0.000 1.292 116 A CA 1.057 53.089 52.037 -0.009 0.000 0.782 116 A CB -0.532 18.460 19.000 -0.014 0.000 0.924 116 A HN 0.531 nan 8.150 nan 0.000 0.475 117 T N -4.964 109.580 114.554 -0.016 0.000 3.051 117 T HA 0.404 4.754 4.350 0.000 0.000 0.255 117 T C 1.516 176.203 174.700 -0.022 0.000 1.085 117 T CA 1.314 63.401 62.100 -0.022 0.000 1.109 117 T CB 0.391 69.239 68.868 -0.032 0.000 0.921 117 T HN 1.662 nan 8.240 nan 0.000 0.488 118 G N 1.433 110.222 108.800 -0.018 0.000 2.213 118 G HA2 -0.042 3.918 3.960 0.000 0.000 0.236 118 G HA3 -0.042 3.918 3.960 0.000 0.000 0.236 118 G C 0.395 175.269 174.900 -0.043 0.000 0.991 118 G CA -0.113 44.969 45.100 -0.031 0.000 0.629 118 G HN 1.222 nan 8.290 nan 0.000 0.517 119 A N 1.518 124.324 122.820 -0.023 0.000 2.520 119 A HA 0.570 4.890 4.320 0.000 0.000 0.245 119 A C -1.596 175.995 177.584 0.012 0.000 1.072 119 A CA -0.209 51.820 52.037 -0.014 0.000 0.761 119 A CB -0.037 18.993 19.000 0.050 0.000 1.004 119 A HN 0.204 nan 8.150 nan 0.000 0.499 120 P HA 0.199 nan 4.420 nan 0.000 0.263 120 P C -0.740 176.746 177.300 0.311 0.000 1.195 120 P CA 0.161 63.289 63.100 0.047 0.000 0.762 120 P CB 0.653 32.160 31.700 -0.321 0.000 0.799 121 V N 5.530 125.678 119.914 0.390 0.000 2.398 121 V HA 0.182 4.302 4.120 0.000 0.000 0.286 121 V C 0.240 176.550 176.094 0.360 0.000 1.026 121 V CA -0.835 61.666 62.300 0.337 0.000 0.868 121 V CB 1.518 33.438 31.823 0.161 0.000 0.982 121 V HN 0.378 nan 8.190 nan 0.000 0.443 122 L N 6.502 127.826 121.223 0.169 0.000 2.418 122 L HA 0.287 4.627 4.340 0.000 0.000 0.274 122 L C 0.484 177.228 176.870 -0.210 0.000 1.135 122 L CA 0.305 54.939 54.840 -0.344 0.000 0.870 122 L CB 0.104 41.862 42.059 -0.502 0.000 1.154 122 L HN 0.538 nan 8.230 nan 0.000 0.462 123 K N 4.760 125.006 120.400 -0.257 0.000 2.416 123 K HA 0.400 4.720 4.320 0.000 0.000 0.283 123 K C 0.971 177.471 176.600 -0.166 0.000 1.037 123 K CA 0.633 56.830 56.287 -0.149 0.000 0.995 123 K CB 0.304 32.725 32.500 -0.132 0.000 0.938 123 K HN 0.956 nan 8.250 nan 0.000 0.475 124 G N 1.484 110.183 108.800 -0.169 0.000 2.141 124 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 124 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 124 G C 0.234 175.184 174.900 0.083 0.000 0.982 124 G CA -0.018 44.996 45.100 -0.144 0.000 0.662 124 G HN 0.827 nan 8.290 nan 0.000 0.527 125 A N -0.403 122.465 122.820 0.080 0.000 2.425 125 A HA 0.700 5.020 4.320 0.000 0.000 0.242 125 A C 1.638 179.326 177.584 0.174 0.000 1.077 125 A CA 0.538 52.632 52.037 0.095 0.000 0.781 125 A CB 0.290 19.291 19.000 0.003 0.000 1.020 125 A HN 0.804 nan 8.150 nan 0.000 0.494 126 L N 0.384 121.696 121.223 0.147 0.000 2.083 126 L HA 0.047 4.387 4.340 0.000 0.000 0.209 126 L C 1.173 178.074 176.870 0.051 0.000 1.083 126 L CA 1.675 56.587 54.840 0.120 0.000 0.752 126 L CB -0.221 41.911 42.059 0.122 0.000 0.899 126 L HN 0.888 nan 8.230 nan 0.000 0.433 127 A N -1.609 121.216 122.820 0.009 0.000 2.605 127 A HA 0.760 5.080 4.320 0.000 0.000 0.294 127 A C -1.577 175.864 177.584 -0.239 0.000 1.062 127 A CA 0.015 51.943 52.037 -0.181 0.000 0.682 127 A CB 1.144 20.057 19.000 -0.145 0.000 1.278 127 A HN 0.006 nan 8.150 nan 0.000 0.410 128 A N 0.582 123.105 122.820 -0.496 0.000 2.422 128 A HA 0.842 5.162 4.320 0.000 0.000 0.302 128 A C -1.553 175.675 177.584 -0.593 0.000 1.041 128 A CA -0.407 51.437 52.037 -0.322 0.000 0.708 128 A CB 0.743 19.686 19.000 -0.095 0.000 1.257 128 A HN 1.099 nan 8.150 nan 0.000 0.414 129 F N 1.492 121.473 119.950 0.052 0.000 2.434 129 F HA 0.374 4.901 4.527 0.000 0.000 0.355 129 F C -0.097 175.706 175.800 0.005 0.000 1.115 129 F CA -0.545 57.472 58.000 0.027 0.000 1.010 129 F CB 1.898 40.923 39.000 0.042 0.000 1.234 129 F HN 0.544 nan 8.300 nan 0.000 0.439 130 D N 2.990 123.438 120.400 0.080 0.000 2.249 130 D HA 0.506 5.146 4.640 0.000 0.000 0.246 130 D C -1.123 175.123 176.300 -0.090 0.000 1.114 130 D CA 0.051 54.051 54.000 -0.001 0.000 0.854 130 D CB 1.007 41.805 40.800 -0.003 0.000 1.132 130 D HN 0.487 nan 8.370 nan 0.000 0.461 131 C N 3.606 122.742 119.300 -0.274 0.000 2.712 131 C HA 0.591 5.051 4.460 0.000 0.000 0.308 131 C C -0.015 174.732 174.990 -0.403 0.000 1.201 131 C CA -0.955 57.798 59.018 -0.443 0.000 1.554 131 C CB 1.582 28.741 27.740 -0.969 0.000 2.117 131 C HN 0.529 nan 8.230 nan 0.000 0.480 132 R N 1.202 121.563 120.500 -0.231 0.000 2.407 132 R HA 0.578 4.918 4.340 0.000 0.000 0.303 132 R C -0.940 175.330 176.300 -0.051 0.000 0.981 132 R CA -0.536 55.495 56.100 -0.114 0.000 0.905 132 R CB 1.323 31.597 30.300 -0.044 0.000 1.099 132 R HN 0.547 nan 8.270 nan 0.000 0.459 133 V N 3.964 123.913 119.914 0.058 0.000 2.529 133 V HA -0.043 4.077 4.120 0.000 0.000 0.292 133 V C 1.287 177.465 176.094 0.140 0.000 1.028 133 V CA 0.363 62.778 62.300 0.192 0.000 1.074 133 V CB 1.185 33.157 31.823 0.249 0.000 0.958 133 V HN 0.784 nan 8.190 nan 0.000 0.481 134 V N 1.413 121.431 119.914 0.173 0.000 3.604 134 V HA 0.472 4.593 4.120 0.000 0.000 0.277 134 V C 0.506 176.664 176.094 0.106 0.000 1.399 134 V CA 0.560 62.930 62.300 0.116 0.000 1.034 134 V CB 0.782 32.661 31.823 0.093 0.000 0.824 134 V HN 0.701 nan 8.190 nan 0.000 0.439 135 S N -0.371 115.440 115.700 0.185 0.000 2.543 135 S HA 0.730 5.200 4.470 0.000 0.000 0.273 135 S C -1.367 173.382 174.600 0.248 0.000 1.152 135 S CA -0.303 57.987 58.200 0.151 0.000 0.910 135 S CB 2.082 65.280 63.200 -0.003 0.000 1.105 135 S HN 0.320 nan 8.310 nan 0.000 0.465 136 V N 5.130 125.151 119.914 0.178 0.000 2.407 136 V HA 0.559 4.679 4.120 0.000 0.000 0.291 136 V C -0.548 175.656 176.094 0.183 0.000 1.018 136 V CA -0.515 61.895 62.300 0.182 0.000 0.842 136 V CB 1.418 33.312 31.823 0.118 0.000 0.996 136 V HN 0.872 nan 8.190 nan 0.000 0.426 137 Q N 2.200 122.150 119.800 0.249 0.000 2.375 137 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 137 Q C -1.332 174.787 176.000 0.198 0.000 1.074 137 Q CA -0.859 55.075 55.803 0.218 0.000 0.808 137 Q CB 2.996 31.954 28.738 0.366 0.000 1.327 137 Q HN 0.687 nan 8.270 nan 0.000 0.441 138 D N 1.589 121.988 120.400 -0.002 0.000 2.317 138 D HA 0.120 4.760 4.640 0.000 0.000 0.234 138 D C -0.937 175.200 176.300 -0.271 0.000 1.112 138 D CA -0.088 53.880 54.000 -0.052 0.000 0.840 138 D CB 0.474 41.246 40.800 -0.047 0.000 1.078 138 D HN 0.470 nan 8.370 nan 0.000 0.486 139 H N 3.676 122.756 119.070 0.017 0.000 2.541 139 H HA 0.222 4.778 4.556 0.000 0.000 0.246 139 H C 0.768 176.096 175.328 0.001 0.000 1.341 139 H CA -0.477 55.578 56.048 0.011 0.000 1.469 139 H CB 0.648 30.421 29.762 0.018 0.000 1.472 139 H HN 0.439 nan 8.280 nan 0.000 0.503 140 S N 1.148 116.869 115.700 0.035 0.000 4.158 140 S HA -0.327 4.143 4.470 0.000 0.000 0.542 140 S C 1.995 176.600 174.600 0.007 0.000 1.865 140 S CA 2.422 60.632 58.200 0.017 0.000 4.248 140 S CB -1.066 62.151 63.200 0.030 0.000 0.232 140 S HN 0.744 nan 8.310 nan 0.000 0.455 141 T N -0.200 114.399 114.554 0.075 0.000 3.081 141 T HA 0.377 4.728 4.350 0.000 0.000 0.250 141 T C 0.200 174.874 174.700 -0.044 0.000 1.100 141 T CA 0.943 63.077 62.100 0.056 0.000 1.038 141 T CB -0.173 68.787 68.868 0.153 0.000 0.962 141 T HN 0.625 nan 8.240 nan 0.000 0.516 142 H N 0.414 119.424 119.070 -0.100 0.000 2.768 142 H HA 0.485 5.041 4.556 0.000 0.000 0.371 142 H C -0.617 174.626 175.328 -0.141 0.000 1.151 142 H CA -0.933 55.046 56.048 -0.115 0.000 1.165 142 H CB 0.955 30.689 29.762 -0.047 0.000 1.722 142 H HN 0.206 nan 8.280 nan 0.000 0.543 143 H N 1.264 120.397 119.070 0.104 0.000 2.610 143 H HA 0.260 4.816 4.556 0.000 0.000 0.336 143 H C -0.365 175.014 175.328 0.085 0.000 1.087 143 H CA -0.261 55.841 56.048 0.091 0.000 1.405 143 H CB 1.076 30.858 29.762 0.033 0.000 1.460 143 H HN 0.174 nan 8.280 nan 0.000 0.538 144 V N 5.540 125.603 119.914 0.249 0.000 2.357 144 V HA 0.110 4.230 4.120 0.000 0.000 0.284 144 V C -0.166 176.003 176.094 0.125 0.000 1.018 144 V CA -0.666 61.695 62.300 0.100 0.000 0.841 144 V CB 1.210 33.079 31.823 0.076 0.000 0.991 144 V HN 0.379 nan 8.190 nan 0.000 0.437 145 L N 5.763 126.968 121.223 -0.031 0.000 2.296 145 L HA 0.572 4.912 4.340 0.000 0.000 0.286 145 L C -0.411 176.485 176.870 0.043 0.000 1.023 145 L CA 0.080 54.958 54.840 0.063 0.000 0.812 145 L CB 1.149 43.173 42.059 -0.059 0.000 1.223 145 L HN 0.404 nan 8.230 nan 0.000 0.421 146 F N 1.298 121.332 119.950 0.141 0.000 2.394 146 F HA 0.675 5.202 4.527 0.000 0.000 0.340 146 F C 0.995 176.953 175.800 0.263 0.000 1.105 146 F CA -0.352 57.749 58.000 0.167 0.000 1.124 146 F CB 1.697 40.759 39.000 0.102 0.000 1.145 146 F HN 0.494 nan 8.300 nan 0.000 0.505 147 G N 2.138 111.190 108.800 0.421 0.000 2.542 147 G HA2 0.500 4.460 3.960 0.000 0.000 0.311 147 G HA3 0.500 4.460 3.960 0.000 0.000 0.311 147 G C -1.593 173.360 174.900 0.088 0.000 1.298 147 G CA -0.817 44.400 45.100 0.195 0.000 0.973 147 G HN 0.649 nan 8.290 nan 0.000 0.487 148 E N 0.783 120.998 120.200 0.025 0.000 2.227 148 E HA 0.430 4.780 4.350 0.000 0.000 0.282 148 E C -0.688 175.897 176.600 -0.025 0.000 1.015 148 E CA -0.734 55.677 56.400 0.020 0.000 0.823 148 E CB 1.923 31.637 29.700 0.024 0.000 1.081 148 E HN 0.103 nan 8.360 nan 0.000 0.396 149 V N 4.478 124.399 119.914 0.012 0.000 2.408 149 V HA 0.028 4.148 4.120 0.000 0.000 0.267 149 V C 0.955 177.060 176.094 0.019 0.000 1.047 149 V CA -0.174 62.143 62.300 0.028 0.000 0.937 149 V CB 0.784 32.674 31.823 0.111 0.000 0.999 149 V HN 0.772 nan 8.190 nan 0.000 0.472 150 V N 1.860 121.771 119.914 -0.005 0.000 3.556 150 V HA 0.669 4.789 4.120 0.000 0.000 0.287 150 V C 0.679 176.769 176.094 -0.006 0.000 1.422 150 V CA 0.622 62.918 62.300 -0.007 0.000 1.038 150 V CB 0.317 32.128 31.823 -0.021 0.000 0.850 150 V HN 0.798 nan 8.190 nan 0.000 0.437 151 G N 0.331 109.129 108.800 -0.004 0.000 2.706 151 G HA2 0.684 4.644 3.960 0.000 0.000 0.297 151 G HA3 0.684 4.644 3.960 0.000 0.000 0.297 151 G C -2.272 172.610 174.900 -0.030 0.000 1.403 151 G CA -0.646 44.445 45.100 -0.015 0.000 0.954 151 G HN 0.151 nan 8.290 nan 0.000 0.500 152 L N 0.573 121.757 121.223 -0.066 0.000 2.445 152 L HA 0.867 5.207 4.340 0.000 0.000 0.262 152 L C -0.276 176.490 176.870 -0.173 0.000 0.974 152 L CA -0.592 54.161 54.840 -0.144 0.000 0.822 152 L CB 2.330 44.328 42.059 -0.102 0.000 1.339 152 L HN 0.668 nan 8.230 nan 0.000 0.409 153 S N 1.611 117.150 115.700 -0.268 0.000 2.564 153 S HA 0.914 5.384 4.470 0.000 0.000 0.274 153 S C -1.569 172.818 174.600 -0.355 0.000 1.124 153 S CA -0.329 57.709 58.200 -0.271 0.000 0.869 153 S CB 1.636 64.726 63.200 -0.183 0.000 1.105 153 S HN 0.730 nan 8.310 nan 0.000 0.472 154 S N 1.648 117.088 115.700 -0.434 0.000 2.533 154 S HA 0.645 5.115 4.470 0.000 0.000 0.271 154 S C -2.223 172.046 174.600 -0.552 0.000 1.143 154 S CA -0.598 57.389 58.200 -0.355 0.000 0.891 154 S CB 0.896 63.969 63.200 -0.211 0.000 1.105 154 S HN 0.780 nan 8.310 nan 0.000 0.468 155 H N 1.232 120.285 119.070 -0.029 0.000 2.894 155 H HA 0.497 5.053 4.556 0.000 0.000 0.367 155 H C -0.332 174.996 175.328 -0.000 0.000 1.144 155 H CA -0.532 55.508 56.048 -0.013 0.000 1.180 155 H CB 1.863 31.620 29.762 -0.009 0.000 1.758 155 H HN 0.719 nan 8.280 nan 0.000 0.541 156 A N 3.050 125.947 122.820 0.128 0.000 3.063 156 A HA 0.112 4.432 4.320 0.000 0.000 0.263 156 A C 0.299 177.920 177.584 0.061 0.000 1.736 156 A CA -0.402 51.677 52.037 0.072 0.000 1.408 156 A CB -0.593 18.436 19.000 0.049 0.000 1.108 156 A HN 0.404 nan 8.150 nan 0.000 0.621 157 E N 0.440 120.680 120.200 0.067 0.000 2.349 157 E HA 0.110 4.460 4.350 0.000 0.000 0.265 157 E C 0.380 176.998 176.600 0.029 0.000 1.064 157 E CA -0.233 56.191 56.400 0.039 0.000 0.886 157 E CB 0.773 30.500 29.700 0.045 0.000 1.036 157 E HN 0.641 nan 8.360 nan 0.000 0.413 158 E N 0.829 121.036 120.200 0.011 0.000 2.152 158 E HA -0.074 4.276 4.350 0.000 0.000 0.192 158 E C -0.209 176.402 176.600 0.019 0.000 0.983 158 E CA 0.879 57.286 56.400 0.012 0.000 0.818 158 E CB 0.344 30.044 29.700 0.001 0.000 0.758 158 E HN 0.407 nan 8.360 nan 0.000 0.467 159 E N -0.609 119.603 120.200 0.020 0.000 2.317 159 E HA 0.559 4.909 4.350 0.000 0.000 0.270 159 E C -1.443 175.190 176.600 0.055 0.000 0.885 159 E CA -0.736 55.684 56.400 0.033 0.000 0.760 159 E CB 2.173 31.888 29.700 0.025 0.000 1.227 159 E HN 0.034 nan 8.360 nan 0.000 0.434 160 A N 2.144 125.008 122.820 0.073 0.000 2.312 160 A HA 0.508 4.828 4.320 0.000 0.000 0.326 160 A C -0.991 176.669 177.584 0.127 0.000 1.172 160 A CA -0.581 51.517 52.037 0.101 0.000 0.821 160 A CB 0.577 19.634 19.000 0.095 0.000 1.166 160 A HN 0.463 nan 8.150 nan 0.000 0.493 161 L N 2.980 124.301 121.223 0.163 0.000 2.281 161 L HA 0.564 4.904 4.340 0.000 0.000 0.285 161 L C -0.621 176.393 176.870 0.240 0.000 1.074 161 L CA 0.342 55.315 54.840 0.222 0.000 0.817 161 L CB 0.131 42.343 42.059 0.256 0.000 1.168 161 L HN 0.556 nan 8.230 nan 0.000 0.434 162 I N 4.783 125.509 120.570 0.261 0.000 2.545 162 I HA 0.256 4.426 4.170 0.000 0.000 0.292 162 I C -1.390 174.883 176.117 0.260 0.000 1.040 162 I CA -0.865 60.562 61.300 0.212 0.000 1.068 162 I CB 1.934 40.000 38.000 0.111 0.000 1.251 162 I HN 0.444 nan 8.210 nan 0.000 0.424 163 Y N 6.604 126.914 120.300 0.016 0.000 2.330 163 Y HA 0.727 5.277 4.550 0.000 0.000 0.336 163 Y C -1.076 174.819 175.900 -0.009 0.000 1.036 163 Y CA -0.580 57.459 58.100 -0.101 0.000 1.125 163 Y CB 1.421 39.703 38.460 -0.298 0.000 1.194 163 Y HN 0.473 nan 8.280 nan 0.000 0.469 164 L N 5.558 126.625 121.223 -0.260 0.000 2.592 164 L HA 0.330 4.670 4.340 0.000 0.000 0.258 164 L C -0.709 176.085 176.870 -0.128 0.000 0.926 164 L CA -0.543 54.205 54.840 -0.154 0.000 0.885 164 L CB 1.832 43.730 42.059 -0.267 0.000 1.380 164 L HN 0.771 nan 8.230 nan 0.000 0.415 165 N N 3.548 122.200 118.700 -0.079 0.000 2.740 165 N HA -0.232 4.509 4.740 0.000 0.000 0.248 165 N C -0.031 175.407 175.510 -0.120 0.000 1.062 165 N CA 1.483 54.517 53.050 -0.027 0.000 0.704 165 N CB -0.684 37.806 38.487 0.005 0.000 0.968 165 N HN 0.808 nan 8.380 nan 0.000 0.547 166 R N -2.860 117.489 120.500 -0.251 0.000 3.770 166 R HA -0.279 4.061 4.340 0.000 0.000 0.305 166 R C -0.104 175.975 176.300 -0.369 0.000 1.184 166 R CA 1.697 57.664 56.100 -0.221 0.000 0.823 166 R CB -1.778 28.524 30.300 0.003 0.000 1.285 166 R HN 0.847 nan 8.270 nan 0.000 0.499 167 R N -1.520 118.540 120.500 -0.734 0.000 2.734 167 R HA 0.418 4.758 4.340 0.000 0.000 0.271 167 R C -1.294 174.619 176.300 -0.645 0.000 1.021 167 R CA -1.031 54.768 56.100 -0.502 0.000 0.893 167 R CB 0.877 31.006 30.300 -0.286 0.000 1.244 167 R HN -0.046 nan 8.270 nan 0.000 0.464 168 Y N 0.255 120.408 120.300 -0.244 0.000 2.301 168 Y HA 0.360 4.910 4.550 0.000 0.000 0.325 168 Y C -0.029 175.690 175.900 -0.301 0.000 1.203 168 Y CA 0.200 58.265 58.100 -0.059 0.000 1.255 168 Y CB 1.251 39.767 38.460 0.093 0.000 1.232 168 Y HN 0.570 nan 8.280 nan 0.000 0.501 169 H N -0.243 118.926 119.070 0.164 0.000 2.895 169 H HA 0.468 5.024 4.556 0.000 0.000 0.373 169 H C -1.186 174.205 175.328 0.105 0.000 1.174 169 H CA -1.400 54.701 56.048 0.088 0.000 1.144 169 H CB 1.483 31.261 29.762 0.026 0.000 1.793 169 H HN 0.399 nan 8.280 nan 0.000 0.551 170 K N 1.657 122.170 120.400 0.188 0.000 2.235 170 K HA 0.448 4.768 4.320 0.000 0.000 0.266 170 K C -1.234 175.427 176.600 0.102 0.000 0.980 170 K CA -0.878 55.484 56.287 0.125 0.000 0.849 170 K CB 2.086 34.630 32.500 0.073 0.000 1.098 170 K HN 0.198 nan 8.250 nan 0.000 0.445 171 L N 2.525 123.798 121.223 0.084 0.000 2.325 171 L HA 0.249 4.590 4.340 0.000 0.000 0.281 171 L C -0.385 176.511 176.870 0.043 0.000 1.004 171 L CA -0.360 54.513 54.840 0.054 0.000 0.823 171 L CB 1.592 43.676 42.059 0.042 0.000 1.236 171 L HN 0.614 nan 8.230 nan 0.000 0.415 172 E N 3.484 123.702 120.200 0.031 0.000 2.366 172 E HA 0.176 4.526 4.350 0.000 0.000 0.266 172 E C -0.429 176.185 176.600 0.024 0.000 1.015 172 E CA -0.458 55.956 56.400 0.024 0.000 0.906 172 E CB 0.632 30.343 29.700 0.017 0.000 0.979 172 E HN 0.606 nan 8.360 nan 0.000 0.443 173 L N 0.000 121.239 121.223 0.027 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 54.856 54.840 0.027 0.000 0.813 173 L CB 0.000 42.079 42.059 0.033 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502