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 2rgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG KEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 T N 3.008 117.506 114.554 -0.093 0.000 2.897 2 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 2 T C -0.521 174.011 174.700 -0.281 0.000 1.004 2 T CA -0.277 61.691 62.100 -0.220 0.000 1.106 2 T CB 1.053 69.745 68.868 -0.293 0.000 0.949 2 T HN 0.511 nan 8.240 nan 0.000 0.520 3 E N 2.092 122.077 120.200 -0.358 0.000 2.171 3 E HA 0.261 4.611 4.350 -0.000 0.000 0.271 3 E C -1.676 174.686 176.600 -0.396 0.000 0.916 3 E CA -0.713 55.534 56.400 -0.256 0.000 0.774 3 E CB 0.931 30.552 29.700 -0.132 0.000 1.128 3 E HN 0.578 nan 8.360 nan 0.000 0.403 4 Y N 2.538 122.828 120.300 -0.017 0.000 2.328 4 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 4 Y C 0.200 176.088 175.900 -0.020 0.000 0.960 4 Y CA -0.731 57.358 58.100 -0.018 0.000 1.134 4 Y CB 1.560 40.010 38.460 -0.017 0.000 1.166 4 Y HN 0.133 nan 8.280 nan 0.000 0.464 5 K N 5.483 125.938 120.400 0.092 0.000 2.268 5 K HA 0.488 4.808 4.320 -0.000 0.000 0.276 5 K C -1.041 175.540 176.600 -0.032 0.000 1.080 5 K CA -0.218 56.083 56.287 0.023 0.000 0.910 5 K CB 0.735 33.226 32.500 -0.014 0.000 1.163 5 K HN 0.555 nan 8.250 nan 0.000 0.465 6 L N 2.764 123.981 121.223 -0.011 0.000 2.331 6 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 6 L C -0.347 176.460 176.870 -0.104 0.000 1.022 6 L CA -1.347 53.458 54.840 -0.059 0.000 0.812 6 L CB 1.637 43.754 42.059 0.096 0.000 1.257 6 L HN 0.201 nan 8.230 nan 0.000 0.435 7 V N 2.715 122.477 119.914 -0.253 0.000 2.638 7 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 7 V C -0.249 175.845 176.094 -0.001 0.000 1.052 7 V CA -0.663 61.541 62.300 -0.161 0.000 0.885 7 V CB 2.396 33.998 31.823 -0.369 0.000 0.999 7 V HN 0.435 nan 8.190 nan 0.000 0.424 8 V N 5.667 125.630 119.914 0.082 0.000 2.370 8 V HA 0.667 4.787 4.120 -0.000 0.000 0.283 8 V C -0.026 176.113 176.094 0.075 0.000 1.023 8 V CA -0.434 61.910 62.300 0.073 0.000 0.857 8 V CB 1.514 33.389 31.823 0.086 0.000 0.985 8 V HN 0.770 nan 8.190 nan 0.000 0.443 9 V N 1.978 121.920 119.914 0.046 0.000 3.074 9 V HA 1.167 5.287 4.120 -0.000 0.000 0.314 9 V C 0.041 175.946 176.094 -0.314 0.000 1.117 9 V CA -0.093 62.183 62.300 -0.039 0.000 1.014 9 V CB 1.676 33.566 31.823 0.113 0.000 1.057 9 V HN 1.434 nan 8.190 nan 0.000 0.438 10 G N -0.018 108.340 108.800 -0.737 0.000 2.353 10 G HA2 0.624 4.584 3.960 -0.000 0.000 0.308 10 G HA3 0.624 4.584 3.960 -0.000 0.000 0.308 10 G C -0.400 174.140 174.900 -0.600 0.000 1.418 10 G CA -0.094 44.421 45.100 -0.975 0.000 0.966 10 G HN 1.995 nan 8.290 nan 0.000 0.638 11 A N -0.581 122.078 122.820 -0.268 0.000 2.492 11 A HA 0.641 4.961 4.320 -0.000 0.000 0.236 11 A C 1.371 178.989 177.584 0.057 0.000 1.078 11 A CA 0.982 53.066 52.037 0.079 0.000 0.773 11 A CB -0.074 19.017 19.000 0.152 0.000 1.023 11 A HN 2.367 nan 8.150 nan 0.000 0.504 12 G N -0.988 107.887 108.800 0.125 0.000 2.380 12 G HA2 0.513 4.473 3.960 -0.000 0.000 0.242 12 G HA3 0.513 4.473 3.960 -0.000 0.000 0.242 12 G C 1.214 176.149 174.900 0.058 0.000 1.298 12 G CA 0.454 45.634 45.100 0.134 0.000 0.878 12 G HN 2.335 nan 8.290 nan 0.000 0.542 13 G N 0.056 108.796 108.800 -0.101 0.000 2.179 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 13 G C 1.286 176.044 174.900 -0.238 0.000 0.977 13 G CA 0.947 45.809 45.100 -0.396 0.000 0.641 13 G HN 1.960 nan 8.290 nan 0.000 0.533 14 V N -2.240 117.599 119.914 -0.124 0.000 3.141 14 V HA 0.500 4.620 4.120 -0.000 0.000 0.265 14 V C 1.925 177.954 176.094 -0.108 0.000 1.126 14 V CA 1.714 63.963 62.300 -0.084 0.000 1.141 14 V CB -0.270 31.528 31.823 -0.041 0.000 0.743 14 V HN 2.280 nan 8.190 nan 0.000 0.492 15 G N 0.056 108.777 108.800 -0.132 0.000 2.145 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.145 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.145 15 G C 0.522 175.383 174.900 -0.065 0.000 1.017 15 G CA 0.248 45.290 45.100 -0.096 0.000 0.682 15 G HN 0.470 nan 8.290 nan 0.000 0.504 16 K N 0.506 120.868 120.400 -0.064 0.000 2.032 16 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 16 K C 2.604 179.204 176.600 0.000 0.000 1.048 16 K CA 1.783 58.056 56.287 -0.025 0.000 0.927 16 K CB -0.235 32.253 32.500 -0.019 0.000 0.712 16 K HN 0.313 nan 8.250 nan 0.000 0.441 17 S N 0.910 116.600 115.700 -0.017 0.000 2.368 17 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 17 S C 2.184 176.739 174.600 -0.074 0.000 1.029 17 S CA 1.160 59.348 58.200 -0.020 0.000 0.988 17 S CB -0.246 62.955 63.200 0.002 0.000 0.838 17 S HN 0.437 nan 8.310 nan 0.000 0.462 18 A N 1.401 124.179 122.820 -0.070 0.000 1.933 18 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 18 A C 2.123 179.693 177.584 -0.024 0.000 1.175 18 A CA 1.134 53.134 52.037 -0.062 0.000 0.628 18 A CB -0.715 18.294 19.000 0.014 0.000 0.814 18 A HN 0.440 nan 8.150 nan 0.000 0.444 19 L N -0.914 120.315 121.223 0.010 0.000 2.027 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 19 L C 2.851 179.756 176.870 0.058 0.000 1.074 19 L CA 1.851 56.737 54.840 0.077 0.000 0.745 19 L CB -0.811 41.317 42.059 0.116 0.000 0.898 19 L HN 0.362 nan 8.230 nan 0.000 0.433 20 T N 0.067 114.617 114.554 -0.007 0.000 2.708 20 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 20 T C 1.882 176.287 174.700 -0.492 0.000 1.037 20 T CA 1.352 63.296 62.100 -0.260 0.000 1.146 20 T CB -0.204 68.514 68.868 -0.250 0.000 0.865 20 T HN 0.189 nan 8.240 nan 0.000 0.435 21 I N 0.941 121.244 120.570 -0.445 0.000 2.315 21 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 21 I C 2.784 178.659 176.117 -0.403 0.000 1.117 21 I CA 1.033 62.044 61.300 -0.482 0.000 1.404 21 I CB -0.320 37.438 38.000 -0.404 0.000 1.071 21 I HN 0.187 nan 8.210 nan 0.000 0.419 22 Q N 1.295 120.928 119.800 -0.279 0.000 2.079 22 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 22 Q C 2.078 177.963 176.000 -0.191 0.000 0.974 22 Q CA 1.766 57.455 55.803 -0.189 0.000 0.840 22 Q CB -0.415 28.280 28.738 -0.072 0.000 0.898 22 Q HN 0.453 nan 8.270 nan 0.000 0.430 23 L N -0.453 120.620 121.223 -0.251 0.000 2.017 23 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 23 L C 1.921 178.632 176.870 -0.266 0.000 1.073 23 L CA 1.592 56.248 54.840 -0.306 0.000 0.745 23 L CB -0.399 41.288 42.059 -0.620 0.000 0.894 23 L HN 0.299 nan 8.230 nan 0.000 0.432 24 I N -0.884 119.498 120.570 -0.313 0.000 2.400 24 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 24 I C 2.022 178.075 176.117 -0.106 0.000 1.109 24 I CA 1.230 62.404 61.300 -0.210 0.000 1.425 24 I CB -1.073 36.771 38.000 -0.261 0.000 1.094 24 I HN 0.478 nan 8.210 nan 0.000 0.425 25 Q N 0.127 119.857 119.800 -0.117 0.000 2.247 25 Q HA 0.177 4.517 4.340 -0.000 0.000 0.211 25 Q C -0.306 175.751 176.000 0.095 0.000 0.861 25 Q CA -0.168 55.653 55.803 0.030 0.000 0.949 25 Q CB 0.584 29.402 28.738 0.133 0.000 1.115 25 Q HN 0.369 nan 8.270 nan 0.000 0.507 26 N N 1.679 120.364 118.700 -0.024 0.000 2.740 26 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 26 N C -1.019 174.556 175.510 0.108 0.000 1.062 26 N CA 1.576 54.635 53.050 0.015 0.000 0.704 26 N CB -1.600 36.905 38.487 0.030 0.000 0.968 26 N HN 0.644 nan 8.380 nan 0.000 0.547 27 H N -3.390 115.684 119.070 0.008 0.000 3.037 27 H HA 0.607 5.163 4.556 -0.000 0.000 0.355 27 H C -1.392 173.995 175.328 0.100 0.000 1.263 27 H CA -1.056 55.020 56.048 0.046 0.000 1.129 27 H CB 0.504 30.280 29.762 0.022 0.000 1.861 27 H HN -0.040 nan 8.280 nan 0.000 0.546 28 F N 2.691 122.653 119.950 0.019 0.000 2.405 28 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 28 F C -0.993 174.829 175.800 0.036 0.000 1.121 28 F CA -1.024 56.954 58.000 -0.036 0.000 1.112 28 F CB 1.080 40.069 39.000 -0.019 0.000 1.126 28 F HN 0.491 nan 8.300 nan 0.000 0.481 29 V N 7.679 127.206 119.914 -0.645 0.000 2.389 29 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 29 V C 0.180 175.655 176.094 -1.032 0.000 1.049 29 V CA 0.042 62.010 62.300 -0.554 0.000 0.932 29 V CB 0.776 32.418 31.823 -0.301 0.000 1.011 29 V HN 0.767 nan 8.190 nan 0.000 0.475 30 D N 2.109 122.088 120.400 -0.702 0.000 2.213 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 30 D C 1.128 177.303 176.300 -0.209 0.000 0.961 30 D CA 0.585 54.294 54.000 -0.484 0.000 0.853 30 D CB 0.311 41.026 40.800 -0.141 0.000 0.967 30 D HN 0.836 nan 8.370 nan 0.000 0.496 31 E N 0.186 120.303 120.200 -0.138 0.000 2.345 31 E HA 0.020 4.370 4.350 -0.000 0.000 0.259 31 E C -0.815 175.811 176.600 0.043 0.000 1.117 31 E CA -0.704 55.681 56.400 -0.025 0.000 0.913 31 E CB 0.784 30.476 29.700 -0.014 0.000 1.057 31 E HN 0.262 nan 8.360 nan 0.000 0.432 32 Y N 1.301 121.560 120.300 -0.069 0.000 2.464 32 Y HA 0.220 4.770 4.550 -0.000 0.000 0.326 32 Y C -1.303 174.558 175.900 -0.064 0.000 0.969 32 Y CA -1.155 56.907 58.100 -0.063 0.000 1.270 32 Y CB 1.056 39.493 38.460 -0.038 0.000 1.103 32 Y HN 0.492 nan 8.280 nan 0.000 0.491 33 D N 8.418 128.933 120.400 0.191 0.000 2.453 33 D HA 0.278 4.918 4.640 -0.000 0.000 0.238 33 D C -2.455 173.821 176.300 -0.040 0.000 1.088 33 D CA -1.456 52.519 54.000 -0.042 0.000 0.854 33 D CB 1.758 42.544 40.800 -0.022 0.000 1.076 33 D HN 0.414 nan 8.370 nan 0.000 0.533 34 P HA 0.037 nan 4.420 nan 0.000 0.264 34 P C -0.238 176.873 177.300 -0.315 0.000 1.183 34 P CA 0.188 63.111 63.100 -0.294 0.000 0.763 34 P CB 0.592 31.867 31.700 -0.709 0.000 0.807 35 T N 2.861 117.312 114.554 -0.173 0.000 2.909 35 T HA 0.339 4.689 4.350 -0.000 0.000 0.286 35 T C 1.410 176.031 174.700 -0.131 0.000 1.002 35 T CA -0.344 61.685 62.100 -0.118 0.000 1.074 35 T CB 0.886 69.743 68.868 -0.018 0.000 0.984 35 T HN 0.207 nan 8.240 nan 0.000 0.495 36 I N 0.463 120.987 120.570 -0.077 0.000 3.313 36 I HA 0.239 4.409 4.170 -0.000 0.000 0.233 36 I C 0.277 176.335 176.117 -0.097 0.000 1.050 36 I CA 0.188 61.478 61.300 -0.016 0.000 1.499 36 I CB 0.311 38.319 38.000 0.014 0.000 1.373 36 I HN 0.422 nan 8.210 nan 0.000 0.458 37 E N 1.855 121.965 120.200 -0.149 0.000 2.404 37 E HA 0.302 4.652 4.350 -0.000 0.000 0.298 37 E C -1.793 174.730 176.600 -0.127 0.000 0.908 37 E CA -0.315 55.942 56.400 -0.239 0.000 0.808 37 E CB 2.051 31.332 29.700 -0.699 0.000 1.380 37 E HN 0.147 nan 8.360 nan 0.000 0.392 38 D N 0.917 121.283 120.400 -0.057 0.000 2.433 38 D HA 0.511 5.151 4.640 -0.000 0.000 0.236 38 D C -0.237 176.024 176.300 -0.066 0.000 1.026 38 D CA -0.453 53.498 54.000 -0.082 0.000 0.884 38 D CB 1.907 42.655 40.800 -0.087 0.000 1.384 38 D HN 0.316 nan 8.370 nan 0.000 0.477 39 S N 0.054 115.632 115.700 -0.203 0.000 2.548 39 S HA 0.748 5.218 4.470 -0.000 0.000 0.286 39 S C -1.340 173.043 174.600 -0.361 0.000 1.098 39 S CA -0.754 57.375 58.200 -0.118 0.000 0.930 39 S CB 1.255 64.445 63.200 -0.018 0.000 1.070 39 S HN 0.376 nan 8.310 nan 0.000 0.480 40 Y N 0.072 120.376 120.300 0.007 0.000 2.512 40 Y HA 0.750 5.300 4.550 -0.000 0.000 0.348 40 Y C 0.115 176.009 175.900 -0.011 0.000 0.990 40 Y CA -0.888 57.206 58.100 -0.010 0.000 1.033 40 Y CB 2.276 40.714 38.460 -0.036 0.000 1.259 40 Y HN 0.901 nan 8.280 nan 0.000 0.461 41 R N 2.479 123.058 120.500 0.131 0.000 2.621 41 R HA 0.690 5.030 4.340 -0.000 0.000 0.284 41 R C -1.955 174.382 176.300 0.061 0.000 0.998 41 R CA -0.797 55.347 56.100 0.074 0.000 0.895 41 R CB 1.567 31.891 30.300 0.040 0.000 1.195 41 R HN 0.767 nan 8.270 nan 0.000 0.450 42 K N 2.510 122.935 120.400 0.042 0.000 2.569 42 K HA 0.193 4.513 4.320 -0.000 0.000 0.259 42 K C -1.490 175.125 176.600 0.024 0.000 0.932 42 K CA -0.608 55.696 56.287 0.029 0.000 0.833 42 K CB 1.986 34.497 32.500 0.018 0.000 1.340 42 K HN 0.630 nan 8.250 nan 0.000 0.429 43 Q N 2.349 122.162 119.800 0.021 0.000 2.279 43 Q HA 0.402 4.742 4.340 -0.000 0.000 0.256 43 Q C -0.646 175.365 176.000 0.017 0.000 0.937 43 Q CA -0.649 55.165 55.803 0.018 0.000 0.933 43 Q CB 1.574 30.320 28.738 0.014 0.000 1.189 43 Q HN 0.446 nan 8.270 nan 0.000 0.417 44 V N -0.666 119.255 119.914 0.011 0.000 3.087 44 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 44 V C -0.682 175.394 176.094 -0.030 0.000 1.187 44 V CA -1.056 61.246 62.300 0.003 0.000 0.999 44 V CB 1.932 33.763 31.823 0.013 0.000 1.049 44 V HN 0.404 nan 8.190 nan 0.000 0.431 45 V N 4.433 124.330 119.914 -0.028 0.000 2.364 45 V HA 0.528 4.648 4.120 -0.000 0.000 0.272 45 V C -0.066 175.954 176.094 -0.122 0.000 1.036 45 V CA -0.126 62.146 62.300 -0.046 0.000 0.880 45 V CB 0.936 32.753 31.823 -0.010 0.000 0.991 45 V HN 0.739 nan 8.190 nan 0.000 0.460 46 I N 4.214 124.671 120.570 -0.188 0.000 2.410 46 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 46 I C -0.149 175.874 176.117 -0.155 0.000 1.009 46 I CA -0.514 60.590 61.300 -0.326 0.000 1.111 46 I CB 1.568 39.225 38.000 -0.572 0.000 1.262 46 I HN 0.606 nan 8.210 nan 0.000 0.443 47 D N 5.425 125.774 120.400 -0.086 0.000 2.708 47 D HA -0.196 4.443 4.640 -0.000 0.000 0.236 47 D C 1.136 177.425 176.300 -0.018 0.000 1.146 47 D CA 1.460 55.441 54.000 -0.032 0.000 0.662 47 D CB -0.879 39.900 40.800 -0.034 0.000 1.059 47 D HN 1.169 nan 8.370 nan 0.000 0.428 48 G N 0.220 109.011 108.800 -0.015 0.000 2.205 48 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 48 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 48 G C 0.109 175.007 174.900 -0.003 0.000 0.980 48 G CA 0.626 45.723 45.100 -0.004 0.000 0.632 48 G HN 0.609 nan 8.290 nan 0.000 0.533 49 E N 1.204 121.399 120.200 -0.008 0.000 2.134 49 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 49 E C -0.272 176.333 176.600 0.008 0.000 0.959 49 E CA -0.339 56.068 56.400 0.011 0.000 0.783 49 E CB 0.566 30.290 29.700 0.040 0.000 1.095 49 E HN 0.083 nan 8.360 nan 0.000 0.399 50 T N 4.463 119.025 114.554 0.012 0.000 2.779 50 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 50 T C -0.183 174.532 174.700 0.024 0.000 0.938 50 T CA -0.388 61.717 62.100 0.010 0.000 1.119 50 T CB -0.375 68.496 68.868 0.006 0.000 0.891 50 T HN 0.597 nan 8.240 nan 0.000 0.526 51 C N 3.165 122.486 119.300 0.036 0.000 3.236 51 C HA 0.868 5.328 4.460 -0.000 0.000 0.312 51 C C -1.035 173.987 174.990 0.053 0.000 1.374 51 C CA -1.383 57.673 59.018 0.064 0.000 1.455 51 C CB 0.445 28.311 27.740 0.210 0.000 1.834 51 C HN 0.726 nan 8.230 nan 0.000 0.460 52 L N 1.568 122.819 121.223 0.046 0.000 2.298 52 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 52 L C -0.708 176.207 176.870 0.076 0.000 1.013 52 L CA -0.595 54.268 54.840 0.038 0.000 0.824 52 L CB 0.877 42.939 42.059 0.005 0.000 1.221 52 L HN 0.759 nan 8.230 nan 0.000 0.418 53 L N 4.789 126.057 121.223 0.075 0.000 2.264 53 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 53 L C -0.699 176.211 176.870 0.067 0.000 1.044 53 L CA -0.462 54.431 54.840 0.089 0.000 0.807 53 L CB 1.127 43.221 42.059 0.058 0.000 1.192 53 L HN 0.523 nan 8.230 nan 0.000 0.425 54 D N 5.187 125.631 120.400 0.073 0.000 2.441 54 D HA 0.445 5.085 4.640 -0.000 0.000 0.231 54 D C -0.292 176.054 176.300 0.076 0.000 1.073 54 D CA -0.065 53.972 54.000 0.063 0.000 0.850 54 D CB 1.825 42.649 40.800 0.041 0.000 1.062 54 D HN 0.272 nan 8.370 nan 0.000 0.524 55 I N 2.742 123.375 120.570 0.105 0.000 2.339 55 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 55 I C -0.316 175.901 176.117 0.167 0.000 0.994 55 I CA -1.028 60.350 61.300 0.130 0.000 1.191 55 I CB 1.783 39.851 38.000 0.113 0.000 1.343 55 I HN 0.046 nan 8.210 nan 0.000 0.458 56 L N 6.588 127.886 121.223 0.126 0.000 2.264 56 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 56 L C -0.523 176.433 176.870 0.143 0.000 1.044 56 L CA 0.091 55.009 54.840 0.131 0.000 0.807 56 L CB 0.985 43.111 42.059 0.111 0.000 1.192 56 L HN 0.443 nan 8.230 nan 0.000 0.425 57 D N 3.288 123.786 120.400 0.164 0.000 2.396 57 D HA 0.314 4.954 4.640 -0.000 0.000 0.225 57 D C -0.177 176.172 176.300 0.081 0.000 1.121 57 D CA -0.104 53.985 54.000 0.149 0.000 0.853 57 D CB 0.881 41.823 40.800 0.236 0.000 1.043 57 D HN 0.691 nan 8.370 nan 0.000 0.500 58 T N 0.494 115.090 114.554 0.071 0.000 2.912 58 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 58 T C 0.372 175.099 174.700 0.046 0.000 0.989 58 T CA -0.957 61.171 62.100 0.047 0.000 0.995 58 T CB 1.396 70.319 68.868 0.093 0.000 1.077 58 T HN 0.351 nan 8.240 nan 0.000 0.531 59 A N 0.138 122.986 122.820 0.048 0.000 2.401 59 A HA 0.613 4.933 4.320 -0.000 0.000 0.259 59 A C 1.325 178.985 177.584 0.127 0.000 1.103 59 A CA -0.215 51.869 52.037 0.078 0.000 0.789 59 A CB -0.023 19.044 19.000 0.111 0.000 1.035 59 A HN 1.172 nan 8.150 nan 0.000 0.491 60 G N 1.284 110.162 108.800 0.129 0.000 2.709 60 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 60 G HA3 0.110 4.070 3.960 -0.000 0.000 0.208 60 G C 0.544 175.568 174.900 0.206 0.000 1.129 60 G CA -0.157 45.039 45.100 0.160 0.000 0.793 60 G HN 0.651 nan 8.290 nan 0.000 0.524 61 K N 1.189 121.723 120.400 0.222 0.000 2.339 61 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 61 K C 1.473 178.212 176.600 0.231 0.000 1.050 61 K CA 0.386 56.831 56.287 0.262 0.000 0.956 61 K CB 1.379 34.118 32.500 0.398 0.000 0.990 61 K HN 0.203 nan 8.250 nan 0.000 0.475 62 E N 2.937 123.227 120.200 0.151 0.000 2.114 62 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 62 E C 2.069 178.696 176.600 0.046 0.000 1.008 62 E CA 2.284 58.736 56.400 0.087 0.000 0.810 62 E CB -0.992 28.738 29.700 0.051 0.000 0.739 62 E HN 0.796 nan 8.360 nan 0.000 0.456 63 E N -0.947 119.254 120.200 0.002 0.000 2.265 63 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 63 E C 1.606 178.036 176.600 -0.284 0.000 0.996 63 E CA 1.149 57.444 56.400 -0.176 0.000 0.832 63 E CB -0.706 28.811 29.700 -0.306 0.000 0.756 63 E HN 0.881 nan 8.360 nan 0.000 0.491 64 Y N 0.039 120.350 120.300 0.019 0.000 2.467 64 Y HA 0.198 4.749 4.550 0.000 0.000 0.250 64 Y C 1.800 177.704 175.900 0.006 0.000 1.155 64 Y CA 0.364 58.469 58.100 0.009 0.000 1.249 64 Y CB 0.789 39.255 38.460 0.010 0.000 1.146 64 Y HN 0.247 nan 8.280 nan 0.000 0.524 65 S N -0.410 115.369 115.700 0.132 0.000 2.849 65 S HA 0.507 4.977 4.470 -0.000 0.000 0.244 65 S C 1.393 176.030 174.600 0.062 0.000 1.297 65 S CA -0.063 58.194 58.200 0.095 0.000 1.241 65 S CB -0.234 63.028 63.200 0.103 0.000 0.958 65 S HN 0.313 nan 8.310 nan 0.000 0.489 66 A N 3.275 126.126 122.820 0.050 0.000 2.240 66 A HA -0.057 4.263 4.320 -0.000 0.000 0.199 66 A C 1.845 179.474 177.584 0.076 0.000 1.172 66 A CA 1.630 53.697 52.037 0.049 0.000 0.807 66 A CB -0.653 18.377 19.000 0.050 0.000 0.830 66 A HN 0.857 nan 8.150 nan 0.000 0.527 67 M N -0.541 119.130 119.600 0.119 0.000 3.443 67 M HA 0.376 4.856 4.480 -0.000 0.000 0.228 67 M C 0.658 177.112 176.300 0.256 0.000 1.227 67 M CA 0.174 55.583 55.300 0.181 0.000 1.321 67 M CB -0.340 32.398 32.600 0.230 0.000 1.134 67 M HN 0.577 nan 8.290 nan 0.000 0.567 68 R N 1.253 121.846 120.500 0.154 0.000 2.096 68 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 68 R C 0.790 177.218 176.300 0.213 0.000 1.127 68 R CA 2.177 58.371 56.100 0.157 0.000 0.968 68 R CB 0.098 30.467 30.300 0.114 0.000 0.861 68 R HN 0.443 nan 8.270 nan 0.000 0.440 69 D N -0.042 120.454 120.400 0.161 0.000 2.123 69 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 69 D C 1.935 178.327 176.300 0.154 0.000 0.992 69 D CA 1.302 55.383 54.000 0.135 0.000 0.833 69 D CB 0.008 40.858 40.800 0.083 0.000 0.954 69 D HN 0.193 nan 8.370 nan 0.000 0.455 70 Q N -0.862 119.036 119.800 0.164 0.000 2.079 70 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 70 Q C 1.857 177.908 176.000 0.085 0.000 0.974 70 Q CA 1.090 56.951 55.803 0.096 0.000 0.840 70 Q CB -0.436 28.327 28.738 0.043 0.000 0.898 70 Q HN 0.493 nan 8.270 nan 0.000 0.430 71 Y N -0.427 119.914 120.300 0.069 0.000 2.242 71 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 71 Y C 1.971 177.924 175.900 0.087 0.000 1.137 71 Y CA 1.074 59.215 58.100 0.068 0.000 1.181 71 Y CB -0.200 38.301 38.460 0.069 0.000 0.989 71 Y HN 0.120 nan 8.280 nan 0.000 0.527 72 M N -1.003 118.771 119.600 0.289 0.000 2.419 72 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 72 M C 2.165 178.627 176.300 0.270 0.000 1.082 72 M CA 0.960 56.439 55.300 0.299 0.000 1.119 72 M CB -0.197 32.639 32.600 0.393 0.000 1.398 72 M HN 0.051 nan 8.290 nan 0.000 0.453 73 R N 0.833 121.443 120.500 0.183 0.000 2.140 73 R HA -0.181 4.159 4.340 -0.000 0.000 0.250 73 R C 1.959 178.334 176.300 0.124 0.000 1.150 73 R CA 2.277 58.460 56.100 0.139 0.000 0.966 73 R CB -0.422 29.924 30.300 0.076 0.000 0.869 73 R HN 0.491 nan 8.270 nan 0.000 0.445 74 T N -2.763 111.841 114.554 0.083 0.000 3.148 74 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 74 T C 0.888 175.607 174.700 0.031 0.000 1.134 74 T CA 0.116 62.245 62.100 0.050 0.000 1.051 74 T CB 0.187 69.066 68.868 0.018 0.000 0.959 74 T HN 0.296 nan 8.240 nan 0.000 0.525 75 G N 0.947 109.762 108.800 0.025 0.000 2.380 75 G HA2 0.255 4.215 3.960 -0.000 0.000 0.242 75 G HA3 0.255 4.215 3.960 -0.000 0.000 0.242 75 G C 0.328 175.168 174.900 -0.100 0.000 1.298 75 G CA -0.489 44.498 45.100 -0.189 0.000 0.878 75 G HN 0.518 nan 8.290 nan 0.000 0.542 76 E N 1.141 121.264 120.200 -0.128 0.000 2.389 76 E HA 0.204 4.554 4.350 -0.000 0.000 0.199 76 E C 1.176 177.772 176.600 -0.007 0.000 0.978 76 E CA 0.372 56.771 56.400 -0.001 0.000 0.912 76 E CB 0.827 30.550 29.700 0.037 0.000 0.907 76 E HN 0.554 nan 8.360 nan 0.000 0.494 77 G N 0.507 109.200 108.800 -0.178 0.000 2.706 77 G HA2 0.537 4.497 3.960 -0.000 0.000 0.297 77 G HA3 0.537 4.497 3.960 -0.000 0.000 0.297 77 G C -1.577 173.142 174.900 -0.301 0.000 1.403 77 G CA -0.655 44.398 45.100 -0.078 0.000 0.954 77 G HN -0.061 nan 8.290 nan 0.000 0.500 78 F N 0.278 120.225 119.950 -0.005 0.000 2.540 78 F HA 0.538 5.065 4.527 -0.000 0.000 0.317 78 F C 0.095 175.880 175.800 -0.026 0.000 1.104 78 F CA -0.873 57.128 58.000 0.003 0.000 0.913 78 F CB 2.436 41.444 39.000 0.013 0.000 1.170 78 F HN 0.124 nan 8.300 nan 0.000 0.450 79 L N 3.180 124.459 121.223 0.092 0.000 2.257 79 L HA 0.386 4.726 4.340 -0.000 0.000 0.290 79 L C -0.939 175.953 176.870 0.038 0.000 1.044 79 L CA -0.467 54.361 54.840 -0.019 0.000 0.810 79 L CB 1.003 42.937 42.059 -0.209 0.000 1.193 79 L HN 0.668 nan 8.230 nan 0.000 0.425 80 C N 4.453 123.794 119.300 0.069 0.000 2.225 80 C HA 0.426 4.886 4.460 -0.000 0.000 0.328 80 C C 0.503 175.545 174.990 0.086 0.000 1.187 80 C CA -0.786 58.278 59.018 0.076 0.000 1.665 80 C CB 0.226 28.050 27.740 0.140 0.000 2.253 80 C HN 0.433 nan 8.230 nan 0.000 0.497 81 V N 5.194 125.103 119.914 -0.008 0.000 2.472 81 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 81 V C -0.142 175.997 176.094 0.074 0.000 1.037 81 V CA -0.345 61.945 62.300 -0.017 0.000 0.908 81 V CB 0.999 32.760 31.823 -0.104 0.000 0.985 81 V HN 0.765 nan 8.190 nan 0.000 0.454 82 F N 2.001 121.975 119.950 0.040 0.000 2.650 82 F HA 0.990 5.517 4.527 -0.000 0.000 0.320 82 F C -0.202 175.638 175.800 0.066 0.000 1.091 82 F CA -1.445 56.600 58.000 0.076 0.000 0.962 82 F CB 1.587 40.707 39.000 0.201 0.000 1.363 82 F HN 0.580 nan 8.300 nan 0.000 0.482 83 A N 1.602 124.497 122.820 0.124 0.000 2.317 83 A HA 0.598 4.918 4.320 -0.000 0.000 0.327 83 A C 0.486 178.151 177.584 0.134 0.000 1.178 83 A CA -0.546 51.476 52.037 -0.024 0.000 0.817 83 A CB 0.452 19.462 19.000 0.016 0.000 1.189 83 A HN 1.110 nan 8.150 nan 0.000 0.489 84 I N 0.622 121.192 120.570 -0.001 0.000 2.850 84 I HA -0.098 4.072 4.170 -0.000 0.000 0.266 84 I C 0.975 177.146 176.117 0.091 0.000 1.257 84 I CA 1.522 62.891 61.300 0.114 0.000 1.465 84 I CB -0.517 37.502 38.000 0.032 0.000 1.091 84 I HN 0.545 nan 8.210 nan 0.000 0.467 85 N N 1.208 119.949 118.700 0.068 0.000 2.275 85 N HA 0.063 4.803 4.740 -0.000 0.000 0.236 85 N C -0.485 175.070 175.510 0.075 0.000 1.154 85 N CA -0.214 52.868 53.050 0.053 0.000 0.866 85 N CB -0.598 37.905 38.487 0.028 0.000 1.093 85 N HN 0.671 nan 8.380 nan 0.000 0.515 86 N N -0.251 118.523 118.700 0.123 0.000 2.675 86 N HA 0.139 4.879 4.740 -0.000 0.000 0.254 86 N C -0.224 175.394 175.510 0.180 0.000 1.224 86 N CA -0.115 53.017 53.050 0.136 0.000 0.777 86 N CB 0.841 39.410 38.487 0.136 0.000 1.256 86 N HN -0.168 nan 8.380 nan 0.000 0.531 87 T N 1.130 115.764 114.554 0.133 0.000 2.720 87 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 87 T C 1.754 176.560 174.700 0.176 0.000 1.037 87 T CA 1.350 63.536 62.100 0.143 0.000 1.144 87 T CB -0.061 68.863 68.868 0.093 0.000 0.864 87 T HN 0.375 nan 8.240 nan 0.000 0.444 88 K N 1.745 122.228 120.400 0.138 0.000 2.103 88 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 88 K C 2.458 179.146 176.600 0.147 0.000 1.048 88 K CA 1.824 58.185 56.287 0.124 0.000 0.930 88 K CB -0.627 31.935 32.500 0.103 0.000 0.716 88 K HN 0.429 nan 8.250 nan 0.000 0.444 89 S N -0.592 115.221 115.700 0.187 0.000 2.399 89 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 89 S C 1.999 176.743 174.600 0.241 0.000 1.022 89 S CA 0.878 59.211 58.200 0.222 0.000 0.983 89 S CB -0.691 62.657 63.200 0.246 0.000 0.803 89 S HN 0.367 nan 8.310 nan 0.000 0.480 90 F N 2.706 122.660 119.950 0.008 0.000 2.163 90 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 90 F C 2.208 177.918 175.800 -0.149 0.000 1.094 90 F CA 1.395 59.206 58.000 -0.315 0.000 1.290 90 F CB -0.468 38.208 39.000 -0.541 0.000 1.017 90 F HN 0.207 nan 8.300 nan 0.000 0.483 91 E N -0.422 119.719 120.200 -0.099 0.000 2.204 91 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 91 E C 1.028 177.623 176.600 -0.008 0.000 0.989 91 E CA 1.137 57.467 56.400 -0.116 0.000 0.824 91 E CB -0.188 29.529 29.700 0.027 0.000 0.756 91 E HN 0.440 nan 8.360 nan 0.000 0.477 92 D N 0.294 120.699 120.400 0.008 0.000 2.339 92 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 92 D C 1.566 177.853 176.300 -0.021 0.000 1.050 92 D CA 0.049 54.025 54.000 -0.040 0.000 0.856 92 D CB 0.240 41.074 40.800 0.056 0.000 0.922 92 D HN 0.114 nan 8.370 nan 0.000 0.518 93 I N 1.502 122.088 120.570 0.027 0.000 2.264 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 93 I C 2.311 178.484 176.117 0.093 0.000 1.111 93 I CA 1.343 62.724 61.300 0.135 0.000 1.382 93 I CB -0.980 37.039 38.000 0.032 0.000 1.060 93 I HN 0.252 nan 8.210 nan 0.000 0.418 94 H N 0.750 119.842 119.070 0.037 0.000 2.387 94 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 94 H C 2.001 177.294 175.328 -0.058 0.000 1.099 94 H CA 1.520 57.573 56.048 0.008 0.000 1.315 94 H CB -0.760 28.996 29.762 -0.009 0.000 1.380 94 H HN 0.372 nan 8.280 nan 0.000 0.513 95 Q N -0.189 119.079 119.800 -0.887 0.000 2.096 95 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 95 Q C 1.767 177.469 176.000 -0.497 0.000 0.982 95 Q CA 1.918 57.301 55.803 -0.700 0.000 0.850 95 Q CB -0.224 28.019 28.738 -0.826 0.000 0.901 95 Q HN 0.627 nan 8.270 nan 0.000 0.422 96 Y N -0.231 119.962 120.300 -0.178 0.000 2.263 96 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 96 Y C 2.485 178.291 175.900 -0.158 0.000 1.130 96 Y CA 1.080 59.109 58.100 -0.118 0.000 1.179 96 Y CB -0.100 38.325 38.460 -0.059 0.000 0.998 96 Y HN 0.009 nan 8.280 nan 0.000 0.532 97 R N 0.868 121.335 120.500 -0.055 0.000 2.096 97 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 97 R C 1.838 178.029 176.300 -0.182 0.000 1.127 97 R CA 1.831 57.819 56.100 -0.187 0.000 0.968 97 R CB -0.137 29.957 30.300 -0.343 0.000 0.861 97 R HN 0.377 nan 8.270 nan 0.000 0.440 98 E N -0.057 120.064 120.200 -0.131 0.000 2.077 98 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 98 E C 2.012 178.540 176.600 -0.120 0.000 0.989 98 E CA 1.444 57.781 56.400 -0.104 0.000 0.800 98 E CB -0.065 29.600 29.700 -0.058 0.000 0.746 98 E HN 0.443 nan 8.360 nan 0.000 0.452 99 Q N 0.772 120.489 119.800 -0.138 0.000 2.084 99 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 99 Q C 2.163 178.075 176.000 -0.146 0.000 0.978 99 Q CA 1.271 57.003 55.803 -0.118 0.000 0.844 99 Q CB -0.046 28.628 28.738 -0.106 0.000 0.898 99 Q HN 0.309 nan 8.270 nan 0.000 0.426 100 I N 0.680 121.107 120.570 -0.239 0.000 2.226 100 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 100 I C 2.327 178.270 176.117 -0.290 0.000 1.100 100 I CA 1.284 62.320 61.300 -0.441 0.000 1.374 100 I CB -0.238 37.349 38.000 -0.688 0.000 1.057 100 I HN 0.168 nan 8.210 nan 0.000 0.413 101 K N 0.446 120.725 120.400 -0.202 0.000 2.097 101 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 101 K C 2.280 178.830 176.600 -0.083 0.000 1.049 101 K CA 1.183 57.394 56.287 -0.127 0.000 0.933 101 K CB -0.161 32.276 32.500 -0.104 0.000 0.717 101 K HN 0.339 nan 8.250 nan 0.000 0.442 102 R N 0.603 121.056 120.500 -0.079 0.000 2.062 102 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 102 R C 2.538 178.821 176.300 -0.027 0.000 1.136 102 R CA 1.601 57.674 56.100 -0.045 0.000 0.948 102 R CB -0.636 29.640 30.300 -0.041 0.000 0.845 102 R HN 0.168 nan 8.270 nan 0.000 0.430 103 V N -0.299 119.596 119.914 -0.032 0.000 2.490 103 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 103 V C 1.502 177.614 176.094 0.030 0.000 1.061 103 V CA 1.563 63.870 62.300 0.013 0.000 1.064 103 V CB -0.305 31.544 31.823 0.045 0.000 0.670 103 V HN 0.100 nan 8.190 nan 0.000 0.461 104 K N -0.405 119.995 120.400 0.001 0.000 2.354 104 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 104 K C 0.812 177.424 176.600 0.019 0.000 1.038 104 K CA 0.688 56.995 56.287 0.033 0.000 1.052 104 K CB -0.385 32.137 32.500 0.036 0.000 0.861 104 K HN 0.591 nan 8.250 nan 0.000 0.535 105 D N 1.256 121.655 120.400 -0.001 0.000 2.689 105 D HA -0.162 4.478 4.640 -0.000 0.000 0.237 105 D C -1.099 175.204 176.300 0.005 0.000 1.148 105 D CA 0.700 54.700 54.000 0.000 0.000 0.656 105 D CB -1.007 39.799 40.800 0.009 0.000 1.050 105 D HN 0.133 nan 8.370 nan 0.000 0.426 106 S N -0.686 115.012 115.700 -0.003 0.000 2.537 106 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 106 S C -0.016 174.581 174.600 -0.006 0.000 1.142 106 S CA 0.001 58.206 58.200 0.009 0.000 0.870 106 S CB 1.344 64.565 63.200 0.034 0.000 1.112 106 S HN 0.176 nan 8.310 nan 0.000 0.466 107 D N 0.851 121.254 120.400 0.006 0.000 2.369 107 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 107 D C -0.115 176.200 176.300 0.025 0.000 1.077 107 D CA -0.092 53.907 54.000 -0.002 0.000 0.842 107 D CB 0.299 41.100 40.800 0.002 0.000 0.947 107 D HN 0.289 nan 8.370 nan 0.000 0.509 108 D N 0.749 121.184 120.400 0.058 0.000 2.441 108 D HA 0.186 4.826 4.640 -0.000 0.000 0.287 108 D C -1.329 175.079 176.300 0.180 0.000 1.198 108 D CA -0.621 53.456 54.000 0.129 0.000 0.894 108 D CB 0.852 41.725 40.800 0.121 0.000 1.070 108 D HN -0.103 nan 8.370 nan 0.000 0.499 109 V N 3.247 123.223 119.914 0.103 0.000 2.459 109 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 109 V C -2.003 174.069 176.094 -0.038 0.000 1.029 109 V CA -1.957 60.374 62.300 0.052 0.000 0.874 109 V CB 1.868 33.699 31.823 0.014 0.000 0.985 109 V HN 0.337 nan 8.190 nan 0.000 0.438 110 P HA 0.281 nan 4.420 nan 0.000 0.263 110 P C -0.570 176.727 177.300 -0.004 0.000 1.195 110 P CA 0.539 63.439 63.100 -0.333 0.000 0.762 110 P CB 0.264 31.750 31.700 -0.357 0.000 0.799 111 M N 1.772 121.387 119.600 0.026 0.000 2.578 111 M HA 0.472 4.952 4.480 -0.000 0.000 0.276 111 M C -1.367 174.987 176.300 0.090 0.000 1.245 111 M CA -0.945 54.412 55.300 0.095 0.000 0.871 111 M CB 2.724 35.380 32.600 0.093 0.000 1.722 111 M HN -0.131 nan 8.290 nan 0.000 0.473 112 V N 2.081 122.049 119.914 0.089 0.000 2.686 112 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 112 V C -1.332 174.836 176.094 0.124 0.000 1.065 112 V CA -0.771 61.579 62.300 0.083 0.000 0.894 112 V CB 2.295 34.119 31.823 0.001 0.000 1.004 112 V HN 0.689 nan 8.190 nan 0.000 0.424 113 L N 6.109 127.462 121.223 0.217 0.000 2.276 113 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 113 L C -0.497 176.551 176.870 0.298 0.000 1.061 113 L CA 0.361 55.406 54.840 0.341 0.000 0.807 113 L CB 1.368 43.720 42.059 0.489 0.000 1.177 113 L HN 0.469 nan 8.230 nan 0.000 0.429 114 V N 4.652 124.677 119.914 0.186 0.000 2.448 114 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 114 V C 0.519 176.442 176.094 -0.285 0.000 1.025 114 V CA -0.458 61.798 62.300 -0.073 0.000 0.859 114 V CB 1.459 33.175 31.823 -0.179 0.000 0.988 114 V HN 0.891 nan 8.190 nan 0.000 0.431 115 G N 2.985 111.530 108.800 -0.425 0.000 2.504 115 G HA2 0.399 4.359 3.960 -0.000 0.000 0.326 115 G HA3 0.399 4.359 3.960 -0.000 0.000 0.326 115 G C -0.385 174.203 174.900 -0.521 0.000 1.073 115 G CA -0.335 44.230 45.100 -0.892 0.000 1.030 115 G HN 0.613 nan 8.290 nan 0.000 0.448 116 N N 1.233 119.642 118.700 -0.485 0.000 2.447 116 N HA 0.304 5.044 4.740 -0.000 0.000 0.271 116 N C 0.677 176.068 175.510 -0.198 0.000 1.226 116 N CA -0.484 52.402 53.050 -0.274 0.000 0.980 116 N CB 0.506 38.868 38.487 -0.209 0.000 1.206 116 N HN 0.480 nan 8.380 nan 0.000 0.558 117 K N -0.526 119.789 120.400 -0.142 0.000 3.167 117 K HA -0.176 4.144 4.320 -0.000 0.000 0.272 117 K C 0.703 177.242 176.600 -0.103 0.000 1.137 117 K CA 0.748 56.972 56.287 -0.106 0.000 0.800 117 K CB -2.639 29.818 32.500 -0.071 0.000 1.253 117 K HN 0.696 nan 8.250 nan 0.000 0.497 118 C N -0.718 118.510 119.300 -0.120 0.000 2.485 118 C HA -0.022 4.438 4.460 -0.000 0.000 0.283 118 C C 1.888 176.825 174.990 -0.088 0.000 1.478 118 C CA 0.587 59.546 59.018 -0.098 0.000 1.741 118 C CB -0.590 27.084 27.740 -0.110 0.000 1.675 118 C HN 0.568 nan 8.230 nan 0.000 0.573 119 D N 0.910 121.247 120.400 -0.104 0.000 2.323 119 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 119 D C 0.747 177.002 176.300 -0.075 0.000 0.973 119 D CA 0.246 54.185 54.000 -0.101 0.000 0.874 119 D CB -0.126 40.589 40.800 -0.142 0.000 0.930 119 D HN 0.532 nan 8.370 nan 0.000 0.521 120 L N 0.506 121.691 121.223 -0.063 0.000 2.399 120 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 120 L C 1.324 178.176 176.870 -0.030 0.000 1.114 120 L CA -0.483 54.333 54.840 -0.040 0.000 0.804 120 L CB 1.544 43.586 42.059 -0.029 0.000 1.146 120 L HN -0.084 nan 8.230 nan 0.000 0.451 121 A N 1.839 124.646 122.820 -0.020 0.000 2.267 121 A HA 0.324 4.644 4.320 -0.000 0.000 0.213 121 A C 1.308 178.887 177.584 -0.008 0.000 1.192 121 A CA 0.502 52.530 52.037 -0.015 0.000 0.851 121 A CB 0.008 18.999 19.000 -0.014 0.000 0.881 121 A HN 0.717 nan 8.150 nan 0.000 0.494 122 A N 0.712 123.531 122.820 -0.003 0.000 3.117 122 A HA 0.327 4.647 4.320 -0.000 0.000 0.255 122 A C 0.721 178.309 177.584 0.006 0.000 1.583 122 A CA -0.413 51.626 52.037 0.004 0.000 1.234 122 A CB -0.798 18.207 19.000 0.009 0.000 1.076 122 A HN 0.449 nan 8.150 nan 0.000 0.653 123 R N 0.609 121.110 120.500 0.001 0.000 2.401 123 R HA 0.191 4.531 4.340 -0.000 0.000 0.299 123 R C 0.800 177.100 176.300 -0.001 0.000 1.064 123 R CA 1.058 57.160 56.100 0.003 0.000 1.000 123 R CB 0.433 30.731 30.300 -0.003 0.000 0.973 123 R HN 0.440 nan 8.270 nan 0.000 0.438 124 T N -0.372 114.183 114.554 0.002 0.000 2.975 124 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 124 T C 0.140 174.807 174.700 -0.055 0.000 1.003 124 T CA -0.254 61.840 62.100 -0.011 0.000 0.932 124 T CB 0.569 69.443 68.868 0.011 0.000 1.087 124 T HN 0.220 nan 8.240 nan 0.000 0.512 125 V N 3.207 123.079 119.914 -0.070 0.000 2.313 125 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 125 V C -0.396 175.612 176.094 -0.143 0.000 1.017 125 V CA -1.020 61.152 62.300 -0.213 0.000 0.823 125 V CB 1.267 32.917 31.823 -0.289 0.000 1.010 125 V HN 0.319 nan 8.190 nan 0.000 0.443 126 E N 1.969 122.073 120.200 -0.160 0.000 2.366 126 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 126 E C 1.327 177.867 176.600 -0.099 0.000 1.051 126 E CA 0.008 56.353 56.400 -0.091 0.000 0.884 126 E CB 1.484 31.138 29.700 -0.076 0.000 1.006 126 E HN 0.549 nan 8.360 nan 0.000 0.417 127 S N 2.145 117.843 115.700 -0.003 0.000 2.372 127 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 127 S C 1.822 176.395 174.600 -0.045 0.000 1.044 127 S CA 1.980 60.224 58.200 0.073 0.000 1.050 127 S CB 0.020 63.301 63.200 0.135 0.000 0.901 127 S HN 0.449 nan 8.310 nan 0.000 0.447 128 R N 1.144 121.617 120.500 -0.045 0.000 2.105 128 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 128 R C 2.384 178.615 176.300 -0.115 0.000 1.135 128 R CA 2.076 58.141 56.100 -0.059 0.000 0.967 128 R CB -0.866 29.411 30.300 -0.039 0.000 0.861 128 R HN 0.621 nan 8.270 nan 0.000 0.442 129 Q N -0.939 118.762 119.800 -0.165 0.000 2.084 129 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 129 Q C 2.063 177.937 176.000 -0.211 0.000 0.978 129 Q CA 1.698 57.391 55.803 -0.184 0.000 0.844 129 Q CB -0.185 28.387 28.738 -0.276 0.000 0.898 129 Q HN 0.469 nan 8.270 nan 0.000 0.426 130 A N 0.913 123.469 122.820 -0.440 0.000 1.929 130 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 130 A C 1.961 179.232 177.584 -0.521 0.000 1.176 130 A CA 1.031 52.726 52.037 -0.571 0.000 0.628 130 A CB -0.300 17.992 19.000 -1.180 0.000 0.816 130 A HN 0.310 nan 8.150 nan 0.000 0.444 131 Q N -0.165 119.398 119.800 -0.396 0.000 2.084 131 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 131 Q C 1.347 177.299 176.000 -0.079 0.000 0.978 131 Q CA 1.505 57.240 55.803 -0.113 0.000 0.844 131 Q CB -0.245 28.496 28.738 0.005 0.000 0.898 131 Q HN 0.571 nan 8.270 nan 0.000 0.426 132 D N 0.583 120.926 120.400 -0.095 0.000 2.117 132 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 132 D C 1.830 178.049 176.300 -0.134 0.000 0.987 132 D CA 0.686 54.636 54.000 -0.083 0.000 0.829 132 D CB -0.146 40.614 40.800 -0.066 0.000 0.961 132 D HN 0.102 nan 8.370 nan 0.000 0.460 133 L N 0.996 122.124 121.223 -0.159 0.000 2.027 133 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 133 L C 2.125 178.728 176.870 -0.444 0.000 1.074 133 L CA 1.818 56.456 54.840 -0.337 0.000 0.745 133 L CB -0.864 41.023 42.059 -0.286 0.000 0.898 133 L HN -0.026 nan 8.230 nan 0.000 0.433 134 A N -0.312 122.403 122.820 -0.176 0.000 1.908 134 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 134 A C 2.554 180.135 177.584 -0.005 0.000 1.181 134 A CA 1.882 53.915 52.037 -0.007 0.000 0.627 134 A CB -0.729 18.360 19.000 0.148 0.000 0.818 134 A HN 0.532 nan 8.150 nan 0.000 0.445 135 R N 0.376 120.856 120.500 -0.032 0.000 2.091 135 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 135 R C 2.406 178.695 176.300 -0.018 0.000 1.136 135 R CA 2.087 58.184 56.100 -0.005 0.000 0.959 135 R CB -0.332 29.959 30.300 -0.014 0.000 0.856 135 R HN 0.660 nan 8.270 nan 0.000 0.437 136 S N -0.700 114.934 115.700 -0.111 0.000 2.423 136 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 136 S C 1.390 176.029 174.600 0.065 0.000 1.014 136 S CA 0.692 58.840 58.200 -0.087 0.000 0.965 136 S CB -0.260 62.818 63.200 -0.204 0.000 0.785 136 S HN 0.412 nan 8.310 nan 0.000 0.495 137 Y N 1.721 122.038 120.300 0.030 0.000 2.500 137 Y HA 0.417 4.967 4.550 -0.000 0.000 0.270 137 Y C 1.986 177.919 175.900 0.055 0.000 1.134 137 Y CA -1.000 57.124 58.100 0.039 0.000 1.293 137 Y CB -0.789 37.699 38.460 0.046 0.000 1.063 137 Y HN 0.410 nan 8.280 nan 0.000 0.534 138 G N 1.515 110.430 108.800 0.191 0.000 2.198 138 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 138 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 138 G C 0.130 175.127 174.900 0.161 0.000 1.042 138 G CA 0.505 45.690 45.100 0.142 0.000 0.791 138 G HN 0.493 nan 8.290 nan 0.000 0.502 139 I N -3.550 117.129 120.570 0.183 0.000 3.042 139 I HA 0.872 5.042 4.170 -0.000 0.000 0.310 139 I C -2.642 173.574 176.117 0.166 0.000 1.117 139 I CA -3.379 58.029 61.300 0.179 0.000 1.003 139 I CB 1.986 40.112 38.000 0.210 0.000 1.228 139 I HN -0.118 nan 8.210 nan 0.000 0.443 140 P HA 0.217 nan 4.420 nan 0.000 0.277 140 P C -1.776 175.648 177.300 0.206 0.000 1.240 140 P CA 0.105 63.290 63.100 0.141 0.000 0.798 140 P CB 0.281 32.033 31.700 0.087 0.000 0.979 141 Y N 2.649 122.990 120.300 0.069 0.000 2.341 141 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 141 Y C -1.155 174.769 175.900 0.040 0.000 0.965 141 Y CA -0.951 57.198 58.100 0.083 0.000 1.108 141 Y CB 0.765 39.287 38.460 0.104 0.000 1.180 141 Y HN 0.205 nan 8.280 nan 0.000 0.458 142 I N 5.826 126.032 120.570 -0.606 0.000 2.569 142 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 142 I C -0.836 174.840 176.117 -0.736 0.000 1.088 142 I CA -0.888 60.069 61.300 -0.573 0.000 1.047 142 I CB 2.267 40.102 38.000 -0.276 0.000 1.237 142 I HN 0.545 nan 8.210 nan 0.000 0.421 143 E N 3.957 123.793 120.200 -0.607 0.000 2.266 143 E HA 0.535 4.884 4.350 -0.000 0.000 0.277 143 E C -0.607 175.825 176.600 -0.280 0.000 1.018 143 E CA -0.427 55.715 56.400 -0.430 0.000 0.840 143 E CB 2.169 31.696 29.700 -0.288 0.000 1.082 143 E HN 0.682 nan 8.360 nan 0.000 0.395 144 T N -1.391 113.016 114.554 -0.245 0.000 2.883 144 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 144 T C -0.606 173.996 174.700 -0.164 0.000 1.117 144 T CA -0.935 61.051 62.100 -0.189 0.000 1.006 144 T CB 1.818 70.577 68.868 -0.181 0.000 1.191 144 T HN 0.233 nan 8.240 nan 0.000 0.508 145 S N -0.386 115.227 115.700 -0.144 0.000 2.776 145 S HA 0.591 5.061 4.470 -0.000 0.000 0.284 145 S C 0.996 175.507 174.600 -0.148 0.000 1.160 145 S CA -0.150 57.956 58.200 -0.155 0.000 1.051 145 S CB 0.655 63.751 63.200 -0.174 0.000 1.037 145 S HN 1.191 nan 8.310 nan 0.000 0.485 146 A N 4.692 127.449 122.820 -0.104 0.000 2.121 146 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 146 A C 1.947 179.439 177.584 -0.154 0.000 1.154 146 A CA 1.352 53.378 52.037 -0.018 0.000 0.679 146 A CB -0.292 18.793 19.000 0.142 0.000 0.795 146 A HN 0.795 nan 8.150 nan 0.000 0.458 147 K N -0.342 119.711 120.400 -0.579 0.000 2.044 147 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 147 K C 1.941 178.238 176.600 -0.505 0.000 1.049 147 K CA 1.754 57.347 56.287 -1.157 0.000 0.945 147 K CB -0.143 31.591 32.500 -1.276 0.000 0.724 147 K HN 0.541 nan 8.250 nan 0.000 0.440 148 T N -2.556 111.805 114.554 -0.321 0.000 3.044 148 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 148 T C 0.670 175.287 174.700 -0.138 0.000 1.081 148 T CA -0.064 61.918 62.100 -0.196 0.000 1.040 148 T CB 0.093 68.864 68.868 -0.163 0.000 0.962 148 T HN 0.348 nan 8.240 nan 0.000 0.506 149 R N -0.270 120.148 120.500 -0.136 0.000 3.728 149 R HA -0.142 4.198 4.340 -0.000 0.000 0.478 149 R C 0.199 176.437 176.300 -0.104 0.000 0.932 149 R CA 0.826 56.865 56.100 -0.101 0.000 1.317 149 R CB -1.879 28.371 30.300 -0.084 0.000 1.987 149 R HN 0.651 nan 8.270 nan 0.000 0.509 150 Q N 0.719 120.450 119.800 -0.113 0.000 2.263 150 Q HA 0.149 4.489 4.340 -0.000 0.000 0.289 150 Q C 1.314 177.243 176.000 -0.118 0.000 1.061 150 Q CA 1.545 57.282 55.803 -0.110 0.000 0.927 150 Q CB 0.398 29.069 28.738 -0.111 0.000 1.154 150 Q HN 0.393 nan 8.270 nan 0.000 0.378 151 G N 2.472 111.202 108.800 -0.117 0.000 2.196 151 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 151 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 151 G C 0.683 175.512 174.900 -0.118 0.000 0.975 151 G CA 0.509 45.532 45.100 -0.128 0.000 0.648 151 G HN 0.565 nan 8.290 nan 0.000 0.538 152 V N 0.354 120.213 119.914 -0.091 0.000 2.261 152 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 152 V C 2.471 178.574 176.094 0.015 0.000 1.047 152 V CA 2.882 65.173 62.300 -0.015 0.000 1.015 152 V CB -0.485 31.334 31.823 -0.007 0.000 0.642 152 V HN 0.624 nan 8.190 nan 0.000 0.446 153 E N -0.284 119.828 120.200 -0.147 0.000 2.077 153 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 153 E C 2.104 178.489 176.600 -0.357 0.000 0.989 153 E CA 1.371 57.534 56.400 -0.395 0.000 0.800 153 E CB -0.190 29.167 29.700 -0.572 0.000 0.746 153 E HN 0.605 nan 8.360 nan 0.000 0.452 154 D N -0.004 120.272 120.400 -0.206 0.000 2.123 154 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 154 D C 1.802 178.065 176.300 -0.062 0.000 0.992 154 D CA 1.406 55.339 54.000 -0.112 0.000 0.833 154 D CB -0.049 40.690 40.800 -0.102 0.000 0.954 154 D HN 0.258 nan 8.370 nan 0.000 0.455 155 A N -0.116 122.644 122.820 -0.100 0.000 1.858 155 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 155 A C 2.255 179.750 177.584 -0.149 0.000 1.190 155 A CA 1.208 53.143 52.037 -0.170 0.000 0.617 155 A CB -1.183 17.637 19.000 -0.299 0.000 0.827 155 A HN 0.257 nan 8.150 nan 0.000 0.443 156 F N -1.727 118.207 119.950 -0.028 0.000 2.146 156 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 156 F C 2.281 178.179 175.800 0.162 0.000 1.096 156 F CA 1.349 59.378 58.000 0.049 0.000 1.275 156 F CB -0.585 38.449 39.000 0.058 0.000 1.008 156 F HN 0.246 nan 8.300 nan 0.000 0.480 157 Y N 0.082 120.438 120.300 0.094 0.000 2.293 157 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 157 Y C 2.661 178.535 175.900 -0.043 0.000 1.137 157 Y CA 1.078 59.177 58.100 -0.002 0.000 1.202 157 Y CB -1.708 36.749 38.460 -0.006 0.000 0.990 157 Y HN -0.007 nan 8.280 nan 0.000 0.537 158 T N 0.543 115.175 114.554 0.130 0.000 2.788 158 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 158 T C 2.049 176.756 174.700 0.012 0.000 1.044 158 T CA 1.151 63.279 62.100 0.046 0.000 1.139 158 T CB -0.581 68.296 68.868 0.015 0.000 0.867 158 T HN 0.160 nan 8.240 nan 0.000 0.454 159 L N 1.307 122.531 121.223 0.002 0.000 2.083 159 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 159 L C 2.356 179.189 176.870 -0.061 0.000 1.083 159 L CA 1.413 56.239 54.840 -0.022 0.000 0.752 159 L CB -0.694 41.346 42.059 -0.030 0.000 0.899 159 L HN 0.067 nan 8.230 nan 0.000 0.433 160 V N -0.201 119.646 119.914 -0.112 0.000 2.358 160 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 160 V C 2.669 178.617 176.094 -0.244 0.000 1.047 160 V CA 1.954 64.055 62.300 -0.331 0.000 1.035 160 V CB -0.619 30.888 31.823 -0.527 0.000 0.658 160 V HN 0.452 nan 8.190 nan 0.000 0.452 161 R N -0.388 120.040 120.500 -0.121 0.000 2.148 161 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 161 R C 2.245 178.552 176.300 0.012 0.000 1.103 161 R CA 0.916 56.986 56.100 -0.049 0.000 0.983 161 R CB -0.147 30.147 30.300 -0.011 0.000 0.874 161 R HN 0.501 nan 8.270 nan 0.000 0.451 162 E N 0.731 120.939 120.200 0.014 0.000 2.076 162 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 162 E C 2.035 178.676 176.600 0.068 0.000 0.979 162 E CA 0.845 57.285 56.400 0.067 0.000 0.807 162 E CB -0.013 29.704 29.700 0.028 0.000 0.761 162 E HN 0.350 nan 8.360 nan 0.000 0.454 163 I N 0.846 121.413 120.570 -0.005 0.000 2.286 163 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 163 I C 2.359 178.562 176.117 0.144 0.000 1.115 163 I CA 1.083 62.404 61.300 0.034 0.000 1.392 163 I CB -0.189 37.861 38.000 0.083 0.000 1.065 163 I HN -0.024 nan 8.210 nan 0.000 0.418 164 R N 0.327 120.899 120.500 0.120 0.000 2.237 164 R HA -0.138 4.202 4.340 -0.000 0.000 0.219 164 R C 2.009 178.391 176.300 0.138 0.000 1.080 164 R CA 0.873 57.055 56.100 0.137 0.000 0.995 164 R CB -0.142 30.209 30.300 0.084 0.000 0.875 164 R HN 0.522 nan 8.270 nan 0.000 0.462 165 Q N -1.045 118.863 119.800 0.180 0.000 2.398 165 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 165 Q C -0.012 176.075 176.000 0.146 0.000 0.932 165 Q CA 0.411 56.307 55.803 0.155 0.000 0.916 165 Q CB 0.360 29.189 28.738 0.152 0.000 1.024 165 Q HN 0.391 nan 8.270 nan 0.000 0.504 166 H N 0.000 119.105 119.070 0.058 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496