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 3bbb_1_D DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 N N 0.688 119.347 118.700 -0.069 0.000 2.609 3 N HA 0.023 4.759 4.740 -0.007 0.000 0.190 3 N C 1.017 176.484 175.510 -0.072 0.000 1.157 3 N CA 0.877 53.833 53.050 -0.157 0.000 0.918 3 N CB -0.212 37.951 38.487 -0.540 0.000 0.978 3 N HN 0.637 nan 8.380 nan 0.000 0.448 4 L N 0.057 121.259 121.223 -0.036 0.000 2.640 4 L HA 0.179 4.515 4.340 -0.007 0.000 0.230 4 L C 0.855 177.731 176.870 0.009 0.000 1.123 4 L CA -0.159 54.670 54.840 -0.019 0.000 0.900 4 L CB 0.057 42.096 42.059 -0.033 0.000 1.146 4 L HN 0.090 nan 8.230 nan 0.000 0.484 5 E N 1.619 121.836 120.200 0.028 0.000 2.437 5 E HA 0.097 4.443 4.350 -0.007 0.000 0.263 5 E C -0.335 176.285 176.600 0.033 0.000 1.030 5 E CA 0.082 56.502 56.400 0.034 0.000 0.934 5 E CB 0.619 30.346 29.700 0.044 0.000 0.943 5 E HN 0.187 nan 8.360 nan 0.000 0.444 6 R N 1.565 122.082 120.500 0.029 0.000 2.807 6 R HA 0.499 4.834 4.340 -0.007 0.000 0.276 6 R C -0.865 175.461 176.300 0.044 0.000 0.979 6 R CA -0.669 55.449 56.100 0.030 0.000 0.928 6 R CB 2.302 32.617 30.300 0.025 0.000 1.191 6 R HN 0.425 nan 8.270 nan 0.000 0.471 7 T N 0.507 115.093 114.554 0.054 0.000 2.896 7 T HA 0.519 4.865 4.350 -0.007 0.000 0.297 7 T C -1.757 173.037 174.700 0.157 0.000 1.108 7 T CA -0.607 61.546 62.100 0.088 0.000 1.004 7 T CB 0.776 69.656 68.868 0.021 0.000 1.159 7 T HN 0.352 nan 8.240 nan 0.000 0.499 8 F N 5.317 125.302 119.950 0.058 0.000 2.410 8 F HA 0.692 5.215 4.527 -0.008 0.000 0.349 8 F C -0.964 174.866 175.800 0.048 0.000 1.117 8 F CA -1.191 56.855 58.000 0.077 0.000 1.104 8 F CB 0.482 39.560 39.000 0.131 0.000 1.122 8 F HN 0.299 nan 8.300 nan 0.000 0.483 9 I N 5.909 126.096 120.570 -0.638 0.000 2.465 9 I HA 0.543 4.708 4.170 -0.007 0.000 0.291 9 I C -0.490 175.126 176.117 -0.835 0.000 1.014 9 I CA -0.848 60.117 61.300 -0.558 0.000 1.093 9 I CB 1.111 38.864 38.000 -0.413 0.000 1.267 9 I HN 0.730 nan 8.210 nan 0.000 0.431 10 A N 7.439 129.911 122.820 -0.580 0.000 2.330 10 A HA 0.762 5.077 4.320 -0.007 0.000 0.313 10 A C -0.506 176.974 177.584 -0.173 0.000 1.124 10 A CA -0.538 51.211 52.037 -0.480 0.000 0.774 10 A CB 0.943 19.614 19.000 -0.549 0.000 1.198 10 A HN 0.633 nan 8.150 nan 0.000 0.465 11 I N 3.173 123.677 120.570 -0.109 0.000 2.379 11 I HA 0.119 4.285 4.170 -0.007 0.000 0.290 11 I C 0.561 176.673 176.117 -0.010 0.000 1.063 11 I CA -0.127 61.164 61.300 -0.015 0.000 1.351 11 I CB 0.821 38.834 38.000 0.022 0.000 1.410 11 I HN 0.654 nan 8.210 nan 0.000 0.505 12 K N 7.295 127.704 120.400 0.014 0.000 2.187 12 K HA 0.134 4.450 4.320 -0.007 0.000 0.247 12 K C -1.557 175.044 176.600 0.000 0.000 1.019 12 K CA -1.180 55.091 56.287 -0.026 0.000 0.893 12 K CB 0.158 32.663 32.500 0.009 0.000 1.025 12 K HN 0.227 nan 8.250 nan 0.000 0.500 13 P HA -0.225 nan 4.420 nan 0.000 0.216 13 P C 0.526 177.887 177.300 0.101 0.000 1.150 13 P CA 1.457 64.566 63.100 0.014 0.000 0.843 13 P CB 0.056 31.740 31.700 -0.025 0.000 0.787 14 D N -1.066 119.445 120.400 0.185 0.000 2.144 14 D HA -0.106 4.530 4.640 -0.007 0.000 0.199 14 D C 2.178 178.541 176.300 0.105 0.000 0.984 14 D CA 1.667 55.769 54.000 0.170 0.000 0.834 14 D CB -1.528 39.404 40.800 0.220 0.000 0.955 14 D HN 0.152 nan 8.370 nan 0.000 0.465 15 G N 0.915 109.772 108.800 0.096 0.000 2.402 15 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.216 15 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.216 15 G C 1.905 176.826 174.900 0.036 0.000 1.162 15 G CA 1.091 46.221 45.100 0.050 0.000 0.777 15 G HN 0.298 nan 8.290 nan 0.000 0.539 16 V N 0.392 120.349 119.914 0.072 0.000 2.270 16 V HA -0.174 3.941 4.120 -0.007 0.000 0.245 16 V C 2.916 179.053 176.094 0.072 0.000 1.043 16 V CA 1.742 64.098 62.300 0.095 0.000 1.014 16 V CB -0.468 31.467 31.823 0.187 0.000 0.645 16 V HN 0.275 nan 8.190 nan 0.000 0.447 17 Q N 0.035 119.880 119.800 0.074 0.000 2.226 17 Q HA -0.127 4.209 4.340 -0.007 0.000 0.204 17 Q C 2.156 178.178 176.000 0.037 0.000 0.975 17 Q CA 1.297 57.137 55.803 0.061 0.000 0.866 17 Q CB -0.196 28.582 28.738 0.067 0.000 0.915 17 Q HN 0.593 nan 8.270 nan 0.000 0.440 18 R N -0.800 119.715 120.500 0.025 0.000 2.388 18 R HA 0.149 4.485 4.340 -0.007 0.000 0.247 18 R C 0.684 176.963 176.300 -0.034 0.000 0.931 18 R CA 0.447 56.549 56.100 0.003 0.000 1.082 18 R CB 0.408 30.713 30.300 0.008 0.000 1.135 18 R HN 0.256 nan 8.270 nan 0.000 0.525 19 G N 1.360 110.142 108.800 -0.030 0.000 2.225 19 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.264 19 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.264 19 G C 0.336 175.173 174.900 -0.104 0.000 1.060 19 G CA -0.099 44.971 45.100 -0.051 0.000 0.833 19 G HN 0.336 nan 8.290 nan 0.000 0.498 20 L N -0.445 120.701 121.223 -0.128 0.000 2.693 20 L HA 0.162 4.498 4.340 -0.007 0.000 0.235 20 L C 2.512 179.307 176.870 -0.125 0.000 1.127 20 L CA -0.122 54.586 54.840 -0.221 0.000 0.914 20 L CB 0.330 42.200 42.059 -0.315 0.000 1.193 20 L HN 0.206 nan 8.230 nan 0.000 0.502 21 V N 0.669 120.547 119.914 -0.060 0.000 2.255 21 V HA -0.243 3.873 4.120 -0.007 0.000 0.247 21 V C 2.597 178.692 176.094 0.001 0.000 1.051 21 V CA 2.385 64.675 62.300 -0.018 0.000 1.018 21 V CB -1.078 30.730 31.823 -0.025 0.000 0.641 21 V HN 0.591 nan 8.190 nan 0.000 0.445 22 G N -0.675 108.115 108.800 -0.017 0.000 2.418 22 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.217 22 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.217 22 G C 1.477 176.391 174.900 0.024 0.000 1.158 22 G CA 0.622 45.728 45.100 0.010 0.000 0.771 22 G HN 0.478 nan 8.290 nan 0.000 0.545 23 E N 0.518 120.706 120.200 -0.021 0.000 2.058 23 E HA -0.111 4.234 4.350 -0.007 0.000 0.194 23 E C 2.590 179.226 176.600 0.060 0.000 0.997 23 E CA 0.732 57.131 56.400 -0.002 0.000 0.801 23 E CB -0.257 29.360 29.700 -0.138 0.000 0.746 23 E HN 0.519 nan 8.360 nan 0.000 0.450 24 I N 0.782 121.384 120.570 0.053 0.000 2.202 24 I HA -0.248 3.917 4.170 -0.007 0.000 0.242 24 I C 2.480 178.728 176.117 0.219 0.000 1.091 24 I CA 0.830 62.215 61.300 0.142 0.000 1.368 24 I CB -0.234 37.838 38.000 0.120 0.000 1.058 24 I HN 0.031 nan 8.210 nan 0.000 0.410 25 I N 0.738 121.427 120.570 0.198 0.000 2.208 25 I HA -0.339 3.827 4.170 -0.007 0.000 0.245 25 I C 2.626 178.890 176.117 0.245 0.000 1.097 25 I CA 1.433 62.911 61.300 0.297 0.000 1.363 25 I CB -0.451 37.721 38.000 0.286 0.000 1.051 25 I HN 0.223 nan 8.210 nan 0.000 0.413 26 K N 1.286 121.781 120.400 0.158 0.000 2.103 26 K HA -0.206 4.109 4.320 -0.007 0.000 0.207 26 K C 2.304 178.937 176.600 0.055 0.000 1.048 26 K CA 1.431 57.783 56.287 0.108 0.000 0.930 26 K CB -0.029 32.516 32.500 0.075 0.000 0.716 26 K HN 0.242 nan 8.250 nan 0.000 0.444 27 R N -0.610 119.907 120.500 0.028 0.000 2.081 27 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 27 R C 2.293 178.432 176.300 -0.269 0.000 1.131 27 R CA 1.730 57.764 56.100 -0.110 0.000 0.960 27 R CB -0.366 29.848 30.300 -0.144 0.000 0.856 27 R HN 0.220 nan 8.270 nan 0.000 0.436 28 F N 1.151 120.934 119.950 -0.279 0.000 2.206 28 F HA -0.093 4.431 4.527 -0.005 0.000 0.298 28 F C 2.347 177.978 175.800 -0.281 0.000 1.090 28 F CA 1.185 58.874 58.000 -0.518 0.000 1.323 28 F CB -0.154 37.883 39.000 -1.604 0.000 1.028 28 F HN 0.034 nan 8.300 nan 0.000 0.492 29 E N 0.185 120.439 120.200 0.091 0.000 2.031 29 E HA -0.290 4.055 4.350 -0.007 0.000 0.193 29 E C 2.214 178.865 176.600 0.085 0.000 0.994 29 E CA 1.573 58.114 56.400 0.234 0.000 0.800 29 E CB -0.439 29.420 29.700 0.264 0.000 0.752 29 E HN 0.585 nan 8.360 nan 0.000 0.447 30 Q N 1.081 120.886 119.800 0.008 0.000 2.291 30 Q HA -0.152 4.183 4.340 -0.007 0.000 0.205 30 Q C 1.873 177.805 176.000 -0.113 0.000 0.970 30 Q CA 1.230 57.010 55.803 -0.038 0.000 0.876 30 Q CB -0.092 28.620 28.738 -0.042 0.000 0.935 30 Q HN -0.070 nan 8.270 nan 0.000 0.455 31 K N 0.664 120.953 120.400 -0.186 0.000 2.283 31 K HA -0.023 4.292 4.320 -0.007 0.000 0.202 31 K C 1.089 177.441 176.600 -0.414 0.000 1.048 31 K CA 1.529 57.617 56.287 -0.333 0.000 0.948 31 K CB -0.238 31.987 32.500 -0.458 0.000 0.742 31 K HN 0.501 nan 8.250 nan 0.000 0.458 32 G N -1.665 106.978 108.800 -0.262 0.000 2.192 32 G HA2 -0.181 3.774 3.960 -0.007 0.000 0.193 32 G HA3 -0.181 3.774 3.960 -0.007 0.000 0.193 32 G C -0.133 174.736 174.900 -0.051 0.000 0.999 32 G CA -0.159 44.823 45.100 -0.196 0.000 0.659 32 G HN 0.118 nan 8.290 nan 0.000 0.503 33 F N 1.126 121.183 119.950 0.178 0.000 2.410 33 F HA 0.626 5.149 4.527 -0.007 0.000 0.334 33 F C 1.170 177.269 175.800 0.499 0.000 1.134 33 F CA -0.695 57.506 58.000 0.335 0.000 1.227 33 F CB 0.687 39.898 39.000 0.351 0.000 1.194 33 F HN 0.076 nan 8.300 nan 0.000 0.571 34 R N 2.348 123.239 120.500 0.653 0.000 2.294 34 R HA 0.447 4.782 4.340 -0.007 0.000 0.319 34 R C -1.183 175.236 176.300 0.199 0.000 0.984 34 R CA -1.045 55.273 56.100 0.364 0.000 0.861 34 R CB 0.814 31.164 30.300 0.083 0.000 1.104 34 R HN 0.600 nan 8.270 nan 0.000 0.451 35 L N 5.884 127.056 121.223 -0.086 0.000 2.433 35 L HA 0.068 4.403 4.340 -0.007 0.000 0.275 35 L C 0.192 176.897 176.870 -0.276 0.000 1.128 35 L CA 0.555 54.967 54.840 -0.713 0.000 0.875 35 L CB 1.444 43.048 42.059 -0.757 0.000 1.171 35 L HN 0.632 nan 8.230 nan 0.000 0.463 36 V N 4.672 124.368 119.914 -0.363 0.000 2.795 36 V HA 0.470 4.586 4.120 -0.007 0.000 0.243 36 V C 0.731 176.667 176.094 -0.265 0.000 1.069 36 V CA 0.845 63.017 62.300 -0.213 0.000 1.089 36 V CB -0.176 31.519 31.823 -0.212 0.000 0.756 36 V HN 0.901 nan 8.190 nan 0.000 0.471 37 A N 0.029 122.584 122.820 -0.442 0.000 2.589 37 A HA 0.857 5.173 4.320 -0.007 0.000 0.296 37 A C -1.134 176.229 177.584 -0.370 0.000 1.062 37 A CA -0.356 51.382 52.037 -0.499 0.000 0.686 37 A CB 2.089 20.434 19.000 -1.091 0.000 1.282 37 A HN 0.181 nan 8.150 nan 0.000 0.404 38 M N 2.082 121.654 119.600 -0.046 0.000 2.373 38 M HA 0.559 5.034 4.480 -0.007 0.000 0.290 38 M C -1.836 174.638 176.300 0.290 0.000 1.143 38 M CA -0.283 55.104 55.300 0.145 0.000 0.949 38 M CB 1.901 34.490 32.600 -0.018 0.000 1.756 38 M HN 0.892 nan 8.290 nan 0.000 0.494 39 K N 2.325 122.923 120.400 0.330 0.000 2.555 39 K HA 0.626 4.941 4.320 -0.007 0.000 0.279 39 K C -2.178 174.567 176.600 0.240 0.000 0.986 39 K CA -0.857 55.570 56.287 0.233 0.000 0.880 39 K CB 2.200 34.809 32.500 0.181 0.000 1.474 39 K HN 0.503 nan 8.250 nan 0.000 0.433 40 F N 2.768 122.738 119.950 0.034 0.000 2.477 40 F HA 0.625 5.146 4.527 -0.009 0.000 0.335 40 F C -1.372 174.433 175.800 0.008 0.000 1.130 40 F CA -0.798 57.213 58.000 0.018 0.000 0.948 40 F CB 1.220 40.228 39.000 0.013 0.000 1.154 40 F HN 0.642 nan 8.300 nan 0.000 0.439 41 L N 3.485 124.514 121.223 -0.323 0.000 2.622 41 L HA 0.613 4.949 4.340 -0.007 0.000 0.258 41 L C -1.583 175.093 176.870 -0.322 0.000 0.996 41 L CA -1.220 53.451 54.840 -0.283 0.000 0.858 41 L CB 2.043 44.021 42.059 -0.136 0.000 1.449 41 L HN 0.626 nan 8.230 nan 0.000 0.411 42 R N 2.029 122.375 120.500 -0.257 0.000 2.196 42 R HA 0.716 5.052 4.340 -0.007 0.000 0.340 42 R C -0.333 175.879 176.300 -0.145 0.000 1.043 42 R CA 0.004 55.995 56.100 -0.181 0.000 0.883 42 R CB 1.210 31.419 30.300 -0.152 0.000 1.078 42 R HN 0.917 nan 8.270 nan 0.000 0.462 43 A N 3.551 126.313 122.820 -0.096 0.000 2.401 43 A HA 0.227 4.542 4.320 -0.007 0.000 0.259 43 A C 0.237 177.757 177.584 -0.106 0.000 1.103 43 A CA -0.326 51.621 52.037 -0.149 0.000 0.789 43 A CB 0.508 19.492 19.000 -0.025 0.000 1.035 43 A HN 0.909 nan 8.150 nan 0.000 0.491 44 S N 1.749 117.368 115.700 -0.135 0.000 2.600 44 S HA 0.143 4.609 4.470 -0.007 0.000 0.265 44 S C 0.752 175.338 174.600 -0.022 0.000 1.325 44 S CA 0.154 58.312 58.200 -0.069 0.000 1.002 44 S CB 0.678 63.833 63.200 -0.075 0.000 0.921 44 S HN 0.734 nan 8.310 nan 0.000 0.554 45 E N 0.805 120.996 120.200 -0.016 0.000 2.085 45 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 45 E C 1.913 178.518 176.600 0.007 0.000 0.994 45 E CA 1.576 57.975 56.400 -0.002 0.000 0.801 45 E CB -0.093 29.605 29.700 -0.002 0.000 0.743 45 E HN 0.678 nan 8.360 nan 0.000 0.453 46 E N 0.122 120.322 120.200 0.001 0.000 2.038 46 E HA -0.243 4.102 4.350 -0.007 0.000 0.195 46 E C 2.000 178.590 176.600 -0.016 0.000 1.000 46 E CA 1.478 57.877 56.400 -0.002 0.000 0.803 46 E CB -0.745 28.948 29.700 -0.012 0.000 0.750 46 E HN 0.430 nan 8.360 nan 0.000 0.448 47 H N 0.596 119.573 119.070 -0.155 0.000 2.352 47 H HA -0.007 4.546 4.556 -0.006 0.000 0.299 47 H C 2.176 177.363 175.328 -0.235 0.000 1.097 47 H CA 1.552 57.439 56.048 -0.268 0.000 1.311 47 H CB -0.244 29.273 29.762 -0.409 0.000 1.377 47 H HN 0.033 nan 8.280 nan 0.000 0.504 48 L N 0.090 121.264 121.223 -0.083 0.000 2.141 48 L HA -0.140 4.196 4.340 -0.007 0.000 0.209 48 L C 2.439 179.368 176.870 0.098 0.000 1.094 48 L CA 0.986 55.826 54.840 0.000 0.000 0.763 48 L CB -0.263 41.856 42.059 0.100 0.000 0.908 48 L HN 0.245 nan 8.230 nan 0.000 0.437 49 K N 0.099 120.551 120.400 0.087 0.000 2.057 49 K HA -0.195 4.120 4.320 -0.007 0.000 0.207 49 K C 2.057 178.760 176.600 0.172 0.000 1.049 49 K CA 1.367 57.794 56.287 0.232 0.000 0.931 49 K CB -0.249 32.367 32.500 0.193 0.000 0.714 49 K HN 0.487 nan 8.250 nan 0.000 0.440 50 Q N -0.265 119.530 119.800 -0.009 0.000 2.050 50 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 50 Q C 2.194 178.139 176.000 -0.093 0.000 0.980 50 Q CA 1.689 57.436 55.803 -0.093 0.000 0.840 50 Q CB -0.360 28.240 28.738 -0.230 0.000 0.898 50 Q HN 0.442 nan 8.270 nan 0.000 0.424 51 H N -0.328 118.574 119.070 -0.280 0.000 2.290 51 H HA -0.168 4.384 4.556 -0.007 0.000 0.298 51 H C 0.574 175.803 175.328 -0.165 0.000 1.087 51 H CA 1.604 57.485 56.048 -0.278 0.000 1.291 51 H CB -0.051 29.491 29.762 -0.366 0.000 1.369 51 H HN 0.205 nan 8.280 nan 0.000 0.492 52 Y N -0.379 119.982 120.300 0.102 0.000 2.596 52 Y HA 0.114 4.660 4.550 -0.006 0.000 0.316 52 Y C 1.610 177.637 175.900 0.211 0.000 1.156 52 Y CA -0.324 57.871 58.100 0.158 0.000 1.300 52 Y CB -0.526 38.131 38.460 0.328 0.000 1.130 52 Y HN 0.268 nan 8.280 nan 0.000 0.518 53 I N 0.509 121.187 120.570 0.179 0.000 2.248 53 I HA -0.334 3.832 4.170 -0.007 0.000 0.248 53 I C 1.571 177.690 176.117 0.004 0.000 1.107 53 I CA 1.732 63.071 61.300 0.065 0.000 1.373 53 I CB -0.054 37.948 38.000 0.003 0.000 1.055 53 I HN 0.150 nan 8.210 nan 0.000 0.418 54 D N -0.374 120.054 120.400 0.047 0.000 2.312 54 D HA -0.016 4.620 4.640 -0.007 0.000 0.211 54 D C 1.800 178.110 176.300 0.017 0.000 0.964 54 D CA 0.940 54.955 54.000 0.026 0.000 0.877 54 D CB -0.045 40.788 40.800 0.055 0.000 0.924 54 D HN 0.361 nan 8.370 nan 0.000 0.515 55 L N 0.333 121.601 121.223 0.074 0.000 2.700 55 L HA 0.173 4.509 4.340 -0.007 0.000 0.234 55 L C 2.039 178.758 176.870 -0.251 0.000 1.156 55 L CA -0.115 54.736 54.840 0.019 0.000 0.946 55 L CB 0.096 42.291 42.059 0.227 0.000 1.216 55 L HN -0.125 nan 8.230 nan 0.000 0.493 56 K N 0.798 120.871 120.400 -0.545 0.000 2.218 56 K HA -0.197 4.118 4.320 -0.007 0.000 0.205 56 K C 0.632 176.753 176.600 -0.799 0.000 1.046 56 K CA 1.499 57.015 56.287 -1.284 0.000 0.933 56 K CB 0.212 32.249 32.500 -0.771 0.000 0.728 56 K HN 0.323 nan 8.250 nan 0.000 0.454 57 D N 0.309 120.455 120.400 -0.423 0.000 2.369 57 D HA 0.021 4.656 4.640 -0.007 0.000 0.211 57 D C -0.003 176.151 176.300 -0.244 0.000 1.077 57 D CA 0.065 53.901 54.000 -0.273 0.000 0.842 57 D CB 0.312 41.002 40.800 -0.185 0.000 0.947 57 D HN 0.048 nan 8.370 nan 0.000 0.509 58 R N 1.205 121.498 120.500 -0.345 0.000 2.543 58 R HA 0.113 4.449 4.340 -0.007 0.000 0.277 58 R C -1.531 174.533 176.300 -0.394 0.000 1.074 58 R CA -1.196 54.607 56.100 -0.495 0.000 1.076 58 R CB 0.098 29.745 30.300 -1.088 0.000 0.993 58 R HN -0.077 nan 8.270 nan 0.000 0.459 59 P HA -0.108 nan 4.420 nan 0.000 0.222 59 P C 0.740 178.045 177.300 0.008 0.000 1.147 59 P CA 1.114 64.174 63.100 -0.068 0.000 0.790 59 P CB -0.022 31.687 31.700 0.015 0.000 0.780 60 F N -3.673 116.325 119.950 0.080 0.000 2.797 60 F HA 0.242 4.764 4.527 -0.008 0.000 0.302 60 F C 1.730 177.574 175.800 0.074 0.000 1.130 60 F CA -0.652 57.383 58.000 0.058 0.000 1.387 60 F CB -1.500 37.517 39.000 0.028 0.000 1.107 60 F HN -0.204 nan 8.300 nan 0.000 0.577 61 F N 3.109 122.967 119.950 -0.153 0.000 2.075 61 F HA 0.034 4.556 4.527 -0.008 0.000 0.297 61 F C -0.651 175.166 175.800 0.029 0.000 1.113 61 F CA 1.363 59.317 58.000 -0.076 0.000 1.218 61 F CB -1.631 37.269 39.000 -0.167 0.000 0.984 61 F HN -0.098 nan 8.300 nan 0.000 0.472 62 P HA -0.154 nan 4.420 nan 0.000 0.214 62 P C 1.739 179.015 177.300 -0.039 0.000 1.163 62 P CA 2.488 65.585 63.100 -0.005 0.000 0.889 62 P CB -0.592 31.160 31.700 0.087 0.000 0.790 63 G N -0.476 108.345 108.800 0.034 0.000 2.422 63 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.218 63 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.218 63 G C 1.460 176.398 174.900 0.063 0.000 1.146 63 G CA 0.486 45.617 45.100 0.050 0.000 0.769 63 G HN 0.212 nan 8.290 nan 0.000 0.547 64 L N 0.907 122.157 121.223 0.045 0.000 2.017 64 L HA 0.009 4.345 4.340 -0.007 0.000 0.208 64 L C 2.908 179.772 176.870 -0.010 0.000 1.073 64 L CA 1.439 56.312 54.840 0.054 0.000 0.745 64 L CB -0.673 41.352 42.059 -0.058 0.000 0.894 64 L HN 0.075 nan 8.230 nan 0.000 0.432 65 V N 0.047 119.846 119.914 -0.191 0.000 2.287 65 V HA -0.346 3.770 4.120 -0.007 0.000 0.248 65 V C 2.705 178.782 176.094 -0.028 0.000 1.053 65 V CA 2.238 64.449 62.300 -0.148 0.000 1.027 65 V CB -0.750 30.854 31.823 -0.365 0.000 0.646 65 V HN 0.519 nan 8.190 nan 0.000 0.447 66 K N -0.833 119.564 120.400 -0.005 0.000 2.026 66 K HA -0.254 4.061 4.320 -0.007 0.000 0.208 66 K C 2.315 178.975 176.600 0.101 0.000 1.048 66 K CA 2.133 58.444 56.287 0.040 0.000 0.929 66 K CB -0.422 32.104 32.500 0.043 0.000 0.713 66 K HN 0.540 nan 8.250 nan 0.000 0.439 67 Y N 1.181 121.481 120.300 -0.001 0.000 2.114 67 Y HA -0.260 4.286 4.550 -0.005 0.000 0.282 67 Y C 1.893 177.818 175.900 0.040 0.000 1.165 67 Y CA 1.762 59.872 58.100 0.016 0.000 1.148 67 Y CB -0.338 38.129 38.460 0.012 0.000 0.972 67 Y HN 0.057 nan 8.280 nan 0.000 0.504 68 M N 0.607 120.120 119.600 -0.145 0.000 2.476 68 M HA -0.150 4.326 4.480 -0.007 0.000 0.262 68 M C 1.735 177.981 176.300 -0.090 0.000 1.079 68 M CA 1.206 56.357 55.300 -0.248 0.000 1.104 68 M CB -1.195 31.395 32.600 -0.017 0.000 1.409 68 M HN 0.555 nan 8.290 nan 0.000 0.467 69 N N 0.322 119.003 118.700 -0.031 0.000 2.280 69 N HA -0.040 4.695 4.740 -0.007 0.000 0.192 69 N C 1.113 176.612 175.510 -0.019 0.000 1.109 69 N CA 0.560 53.597 53.050 -0.021 0.000 0.855 69 N CB 0.434 38.916 38.487 -0.008 0.000 0.974 69 N HN 0.279 nan 8.380 nan 0.000 0.482 70 S N -1.083 114.616 115.700 -0.002 0.000 2.603 70 S HA 0.273 4.739 4.470 -0.007 0.000 0.220 70 S C 0.810 175.416 174.600 0.011 0.000 0.967 70 S CA 0.143 58.359 58.200 0.026 0.000 0.920 70 S CB 0.350 63.601 63.200 0.084 0.000 0.773 70 S HN 0.325 nan 8.310 nan 0.000 0.529 71 G N 1.018 109.804 108.800 -0.023 0.000 2.559 71 G HA2 0.541 4.497 3.960 -0.007 0.000 0.291 71 G HA3 0.541 4.497 3.960 -0.007 0.000 0.291 71 G C -3.535 171.306 174.900 -0.098 0.000 1.424 71 G CA -1.183 43.894 45.100 -0.038 0.000 0.786 71 G HN 0.058 nan 8.290 nan 0.000 0.485 72 P HA 0.437 nan 4.420 nan 0.000 0.274 72 P C 0.023 177.206 177.300 -0.195 0.000 1.237 72 P CA -0.167 62.733 63.100 -0.333 0.000 0.793 72 P CB 1.619 32.826 31.700 -0.821 0.000 0.977 73 V N -0.801 119.002 119.914 -0.185 0.000 2.919 73 V HA 0.555 4.670 4.120 -0.007 0.000 0.316 73 V C -0.348 175.781 176.094 0.059 0.000 1.077 73 V CA -1.032 61.241 62.300 -0.045 0.000 0.977 73 V CB 1.909 33.699 31.823 -0.054 0.000 1.039 73 V HN 0.220 nan 8.190 nan 0.000 0.441 74 V N 2.936 122.926 119.914 0.127 0.000 2.333 74 V HA 0.743 4.859 4.120 -0.007 0.000 0.274 74 V C 0.713 176.798 176.094 -0.016 0.000 1.028 74 V CA 0.144 62.543 62.300 0.165 0.000 0.851 74 V CB 0.755 32.669 31.823 0.151 0.000 1.000 74 V HN 1.301 nan 8.190 nan 0.000 0.456 75 A N 7.093 129.914 122.820 0.002 0.000 2.301 75 A HA 0.941 5.257 4.320 -0.007 0.000 0.312 75 A C -0.372 177.312 177.584 0.167 0.000 1.182 75 A CA -0.423 51.566 52.037 -0.080 0.000 0.826 75 A CB 0.740 19.739 19.000 -0.001 0.000 1.134 75 A HN 0.819 nan 8.150 nan 0.000 0.501 76 M N 1.760 121.344 119.600 -0.028 0.000 2.531 76 M HA 0.437 4.913 4.480 -0.007 0.000 0.286 76 M C -1.364 174.856 176.300 -0.132 0.000 1.232 76 M CA -0.609 54.647 55.300 -0.074 0.000 0.877 76 M CB 2.611 35.119 32.600 -0.154 0.000 1.726 76 M HN 0.325 nan 8.290 nan 0.000 0.463 77 V N 1.060 120.762 119.914 -0.352 0.000 2.495 77 V HA 0.521 4.637 4.120 -0.007 0.000 0.298 77 V C -1.534 174.310 176.094 -0.416 0.000 1.031 77 V CA -0.454 61.687 62.300 -0.264 0.000 0.871 77 V CB 1.484 33.119 31.823 -0.313 0.000 0.988 77 V HN 0.800 nan 8.190 nan 0.000 0.432 78 W N 1.929 123.128 121.300 -0.169 0.000 2.761 78 W HA 0.660 5.317 4.660 -0.004 0.000 0.340 78 W C -0.021 176.434 176.519 -0.106 0.000 1.072 78 W CA -0.435 56.831 57.345 -0.132 0.000 1.215 78 W CB 1.563 30.897 29.460 -0.209 0.000 1.420 78 W HN 0.531 nan 8.180 nan 0.000 0.519 79 E N 1.587 121.920 120.200 0.221 0.000 2.238 79 E HA 0.731 5.077 4.350 -0.007 0.000 0.267 79 E C -0.164 176.618 176.600 0.303 0.000 0.887 79 E CA -0.576 55.916 56.400 0.152 0.000 0.769 79 E CB 1.795 31.546 29.700 0.085 0.000 1.187 79 E HN 0.667 nan 8.360 nan 0.000 0.416 80 G N 2.077 111.035 108.800 0.263 0.000 2.321 80 G HA2 0.164 4.120 3.960 -0.007 0.000 0.298 80 G HA3 0.164 4.120 3.960 -0.007 0.000 0.298 80 G C -1.618 173.512 174.900 0.383 0.000 1.385 80 G CA -0.917 44.473 45.100 0.482 0.000 0.856 80 G HN 0.550 nan 8.290 nan 0.000 0.584 81 L N 0.878 122.368 121.223 0.445 0.000 2.601 81 L HA 0.299 4.635 4.340 -0.007 0.000 0.277 81 L C 1.093 178.150 176.870 0.310 0.000 1.219 81 L CA 1.282 56.311 54.840 0.314 0.000 0.915 81 L CB -0.862 41.422 42.059 0.374 0.000 1.160 81 L HN 0.799 nan 8.230 nan 0.000 0.494 82 N N 1.711 120.520 118.700 0.182 0.000 2.708 82 N HA -0.253 4.483 4.740 -0.007 0.000 0.249 82 N C 1.022 176.602 175.510 0.116 0.000 1.097 82 N CA 0.718 53.850 53.050 0.137 0.000 0.710 82 N CB -0.895 37.672 38.487 0.133 0.000 1.032 82 N HN 0.538 nan 8.380 nan 0.000 0.551 83 V N -0.651 119.288 119.914 0.041 0.000 2.490 83 V HA -0.207 3.908 4.120 -0.007 0.000 0.250 83 V C 1.827 177.830 176.094 -0.152 0.000 1.061 83 V CA 2.115 64.251 62.300 -0.272 0.000 1.064 83 V CB -0.019 31.482 31.823 -0.537 0.000 0.670 83 V HN 0.369 nan 8.190 nan 0.000 0.461 84 V N 0.274 120.165 119.914 -0.039 0.000 2.261 84 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 84 V C 2.515 178.615 176.094 0.010 0.000 1.047 84 V CA 2.460 64.757 62.300 -0.006 0.000 1.015 84 V CB -0.809 31.029 31.823 0.024 0.000 0.642 84 V HN 0.563 nan 8.190 nan 0.000 0.446 85 K N 0.422 120.839 120.400 0.028 0.000 2.057 85 K HA -0.132 4.184 4.320 -0.007 0.000 0.206 85 K C 2.120 178.745 176.600 0.042 0.000 1.050 85 K CA 2.196 58.505 56.287 0.036 0.000 0.935 85 K CB -0.966 31.560 32.500 0.043 0.000 0.715 85 K HN 0.476 nan 8.250 nan 0.000 0.439 86 T N -0.380 114.215 114.554 0.067 0.000 2.777 86 T HA -0.047 4.298 4.350 -0.007 0.000 0.266 86 T C 1.737 176.476 174.700 0.066 0.000 1.040 86 T CA 1.376 63.538 62.100 0.103 0.000 1.141 86 T CB -0.694 68.326 68.868 0.253 0.000 0.868 86 T HN 0.489 nan 8.240 nan 0.000 0.444 87 G N 1.656 110.475 108.800 0.032 0.000 2.440 87 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.218 87 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.218 87 G C 1.747 176.679 174.900 0.052 0.000 1.154 87 G CA 0.373 45.514 45.100 0.070 0.000 0.767 87 G HN 0.384 nan 8.290 nan 0.000 0.552 88 R N -0.202 120.313 120.500 0.026 0.000 2.075 88 R HA -0.013 4.323 4.340 -0.007 0.000 0.232 88 R C 2.704 179.010 176.300 0.009 0.000 1.126 88 R CA 1.096 57.205 56.100 0.015 0.000 0.963 88 R CB -0.661 29.645 30.300 0.011 0.000 0.858 88 R HN 0.335 nan 8.270 nan 0.000 0.435 89 V N 1.601 121.518 119.914 0.006 0.000 2.332 89 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 89 V C 2.406 178.482 176.094 -0.031 0.000 1.055 89 V CA 1.861 64.156 62.300 -0.008 0.000 1.038 89 V CB -0.410 31.411 31.823 -0.004 0.000 0.651 89 V HN 0.311 nan 8.190 nan 0.000 0.450 90 M N -0.787 118.780 119.600 -0.054 0.000 2.159 90 M HA -0.161 4.315 4.480 -0.007 0.000 0.263 90 M C 2.086 178.347 176.300 -0.065 0.000 1.063 90 M CA 1.877 57.108 55.300 -0.116 0.000 1.110 90 M CB -0.422 32.013 32.600 -0.275 0.000 1.374 90 M HN 0.275 nan 8.290 nan 0.000 0.411 91 L N -0.647 120.570 121.223 -0.009 0.000 2.109 91 L HA 0.101 4.436 4.340 -0.007 0.000 0.207 91 L C 1.241 178.125 176.870 0.022 0.000 1.086 91 L CA 0.551 55.413 54.840 0.036 0.000 0.760 91 L CB -1.030 41.066 42.059 0.060 0.000 0.910 91 L HN 0.547 nan 8.230 nan 0.000 0.437 92 G N -0.077 108.726 108.800 0.006 0.000 2.549 92 G HA2 -0.137 3.818 3.960 -0.007 0.000 0.404 92 G HA3 -0.137 3.818 3.960 -0.007 0.000 0.404 92 G C -0.740 174.167 174.900 0.011 0.000 1.292 92 G CA -0.885 44.216 45.100 0.002 0.000 0.935 92 G HN 0.019 nan 8.290 nan 0.000 0.512 93 E N -0.373 119.832 120.200 0.008 0.000 2.392 93 E HA 0.359 4.704 4.350 -0.007 0.000 0.259 93 E C 1.732 178.344 176.600 0.020 0.000 1.108 93 E CA 0.380 56.788 56.400 0.014 0.000 0.916 93 E CB 0.478 30.183 29.700 0.007 0.000 0.989 93 E HN 0.533 nan 8.360 nan 0.000 0.432 94 T N 0.652 115.221 114.554 0.024 0.000 2.867 94 T HA -0.128 4.218 4.350 -0.007 0.000 0.268 94 T C 0.940 175.642 174.700 0.004 0.000 1.057 94 T CA 0.738 62.855 62.100 0.028 0.000 1.136 94 T CB -0.061 68.830 68.868 0.038 0.000 0.874 94 T HN 0.235 nan 8.240 nan 0.000 0.466 95 N N 1.960 120.656 118.700 -0.007 0.000 2.411 95 N HA 0.106 4.842 4.740 -0.007 0.000 0.259 95 N C -2.207 173.299 175.510 -0.006 0.000 1.103 95 N CA -2.102 50.938 53.050 -0.018 0.000 0.954 95 N CB 1.706 40.180 38.487 -0.022 0.000 1.085 95 N HN -0.031 nan 8.380 nan 0.000 0.485 96 P HA -0.104 nan 4.420 nan 0.000 0.218 96 P C 0.654 177.950 177.300 -0.007 0.000 1.146 96 P CA 1.106 64.207 63.100 0.002 0.000 0.813 96 P CB 0.245 31.951 31.700 0.010 0.000 0.778 97 A N -0.447 122.367 122.820 -0.011 0.000 2.066 97 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 97 A C 1.682 179.258 177.584 -0.012 0.000 1.157 97 A CA 1.539 53.569 52.037 -0.013 0.000 0.670 97 A CB -0.867 18.125 19.000 -0.013 0.000 0.804 97 A HN 0.097 nan 8.150 nan 0.000 0.453 98 D N -0.153 120.241 120.400 -0.010 0.000 2.350 98 D HA 0.100 4.735 4.640 -0.007 0.000 0.213 98 D C 0.035 176.329 176.300 -0.011 0.000 1.031 98 D CA 0.276 54.271 54.000 -0.009 0.000 0.861 98 D CB 0.215 41.012 40.800 -0.005 0.000 0.926 98 D HN 0.224 nan 8.370 nan 0.000 0.520 99 S N 1.557 117.250 115.700 -0.013 0.000 2.537 99 S HA 0.192 4.657 4.470 -0.007 0.000 0.275 99 S C 0.504 175.087 174.600 -0.030 0.000 1.272 99 S CA -0.627 57.563 58.200 -0.017 0.000 1.050 99 S CB 1.640 64.833 63.200 -0.011 0.000 0.961 99 S HN -0.073 nan 8.310 nan 0.000 0.496 100 K N 2.518 122.897 120.400 -0.035 0.000 2.154 100 K HA 0.353 4.669 4.320 -0.007 0.000 0.264 100 K C -2.644 173.917 176.600 -0.065 0.000 1.008 100 K CA -2.544 53.717 56.287 -0.044 0.000 0.937 100 K CB -0.192 32.284 32.500 -0.040 0.000 1.002 100 K HN 0.273 nan 8.250 nan 0.000 0.469 101 P HA 0.010 nan 4.420 nan 0.000 0.266 101 P C 0.684 177.924 177.300 -0.099 0.000 1.195 101 P CA 0.832 63.875 63.100 -0.096 0.000 0.768 101 P CB 0.459 32.111 31.700 -0.080 0.000 0.838 102 G N 1.185 109.906 108.800 -0.132 0.000 2.254 102 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.225 102 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.225 102 G C 0.399 175.227 174.900 -0.121 0.000 1.003 102 G CA 0.262 45.289 45.100 -0.122 0.000 0.622 102 G HN 0.816 nan 8.290 nan 0.000 0.507 103 T N -0.786 113.702 114.554 -0.110 0.000 2.874 103 T HA 0.710 5.056 4.350 -0.007 0.000 0.281 103 T C 1.727 176.375 174.700 -0.086 0.000 0.994 103 T CA -0.064 61.985 62.100 -0.084 0.000 1.015 103 T CB 1.620 70.456 68.868 -0.054 0.000 1.028 103 T HN 0.227 nan 8.240 nan 0.000 0.523 104 I N 0.605 121.172 120.570 -0.005 0.000 2.142 104 I HA -0.133 4.032 4.170 -0.007 0.000 0.240 104 I C 3.118 179.313 176.117 0.130 0.000 1.078 104 I CA 1.283 62.657 61.300 0.123 0.000 1.343 104 I CB -0.301 37.812 38.000 0.187 0.000 1.046 104 I HN 0.679 nan 8.210 nan 0.000 0.405 105 R N 0.538 121.086 120.500 0.080 0.000 2.081 105 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 105 R C 2.422 178.727 176.300 0.008 0.000 1.131 105 R CA 1.439 57.581 56.100 0.070 0.000 0.960 105 R CB -0.812 29.522 30.300 0.056 0.000 0.856 105 R HN 0.463 nan 8.270 nan 0.000 0.436 106 G N 1.276 110.051 108.800 -0.043 0.000 2.440 106 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.218 106 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.218 106 G C 0.849 175.660 174.900 -0.149 0.000 1.154 106 G CA 1.065 46.116 45.100 -0.081 0.000 0.767 106 G HN 0.232 nan 8.290 nan 0.000 0.552 107 D N -0.332 119.893 120.400 -0.292 0.000 2.194 107 D HA 0.044 4.679 4.640 -0.007 0.000 0.204 107 D C 1.322 177.324 176.300 -0.498 0.000 0.964 107 D CA 0.613 54.281 54.000 -0.553 0.000 0.846 107 D CB -0.026 40.146 40.800 -1.045 0.000 0.962 107 D HN 0.388 nan 8.370 nan 0.000 0.490 108 F N -0.324 119.630 119.950 0.007 0.000 2.746 108 F HA 0.198 4.721 4.527 -0.007 0.000 0.320 108 F C 0.755 176.565 175.800 0.017 0.000 1.097 108 F CA -0.785 57.224 58.000 0.014 0.000 1.195 108 F CB 0.242 39.256 39.000 0.022 0.000 1.056 108 F HN -0.017 nan 8.300 nan 0.000 0.562 109 C N -2.021 117.370 119.300 0.152 0.000 3.336 109 C HA 0.711 5.166 4.460 -0.007 0.000 0.339 109 C C 0.782 175.801 174.990 0.048 0.000 1.468 109 C CA -0.804 58.276 59.018 0.102 0.000 1.287 109 C CB 1.140 28.944 27.740 0.107 0.000 1.682 109 C HN 0.229 nan 8.230 nan 0.000 0.451 110 I N -0.249 120.338 120.570 0.028 0.000 4.228 110 I HA 0.233 4.399 4.170 -0.007 0.000 0.298 110 I C 0.576 176.688 176.117 -0.009 0.000 1.206 110 I CA 0.336 61.640 61.300 0.007 0.000 1.322 110 I CB 0.205 38.208 38.000 0.006 0.000 1.411 110 I HN 0.771 nan 8.210 nan 0.000 0.454 111 Q N 0.852 120.640 119.800 -0.020 0.000 2.342 111 Q HA 0.262 4.597 4.340 -0.007 0.000 0.267 111 Q C 0.494 176.455 176.000 -0.064 0.000 1.038 111 Q CA -0.225 55.551 55.803 -0.045 0.000 0.832 111 Q CB 3.326 32.028 28.738 -0.059 0.000 1.323 111 Q HN 0.053 nan 8.270 nan 0.000 0.448 112 V N 3.655 123.522 119.914 -0.079 0.000 2.392 112 V HA -0.156 3.959 4.120 -0.007 0.000 0.249 112 V C 1.441 177.449 176.094 -0.142 0.000 1.059 112 V CA 2.854 65.093 62.300 -0.101 0.000 1.051 112 V CB -0.437 31.306 31.823 -0.133 0.000 0.658 112 V HN 0.987 nan 8.190 nan 0.000 0.455 113 G N -0.366 108.317 108.800 -0.195 0.000 2.625 113 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.214 113 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.214 113 G C 0.961 175.533 174.900 -0.548 0.000 1.132 113 G CA 0.027 44.935 45.100 -0.319 0.000 0.782 113 G HN 0.445 nan 8.290 nan 0.000 0.538 114 R N 0.657 120.981 120.500 -0.293 0.000 2.674 114 R HA 0.111 4.447 4.340 -0.007 0.000 0.270 114 R C -0.207 176.098 176.300 0.010 0.000 1.492 114 R CA -0.336 55.644 56.100 -0.200 0.000 1.624 114 R CB 0.119 30.329 30.300 -0.149 0.000 1.307 114 R HN 0.393 nan 8.270 nan 0.000 0.683 115 N N 1.416 120.174 118.700 0.096 0.000 2.321 115 N HA 0.015 4.751 4.740 -0.007 0.000 0.242 115 N C 1.198 176.806 175.510 0.163 0.000 1.141 115 N CA -0.129 52.987 53.050 0.110 0.000 0.864 115 N CB -0.362 38.171 38.487 0.077 0.000 1.100 115 N HN 0.588 nan 8.380 nan 0.000 0.510 116 I N -3.892 116.797 120.570 0.198 0.000 3.772 116 I HA -0.374 3.792 4.170 -0.007 0.000 0.161 116 I C -0.460 175.742 176.117 0.141 0.000 0.376 116 I CA 1.451 62.851 61.300 0.167 0.000 1.242 116 I CB -1.348 36.732 38.000 0.134 0.000 1.081 116 I HN 0.246 nan 8.210 nan 0.000 0.235 117 I N -0.294 120.368 120.570 0.153 0.000 2.908 117 I HA 0.549 4.715 4.170 -0.007 0.000 0.300 117 I C -0.916 175.306 176.117 0.175 0.000 1.385 117 I CA -0.736 60.639 61.300 0.125 0.000 1.004 117 I CB 2.023 40.086 38.000 0.106 0.000 1.309 117 I HN 0.302 nan 8.210 nan 0.000 0.449 118 H N 4.498 123.597 119.070 0.049 0.000 2.572 118 H HA 0.835 5.386 4.556 -0.007 0.000 0.359 118 H C -0.870 174.476 175.328 0.031 0.000 1.134 118 H CA -0.255 55.850 56.048 0.095 0.000 1.187 118 H CB 2.083 31.950 29.762 0.176 0.000 1.597 118 H HN 0.706 nan 8.280 nan 0.000 0.524 119 G N 1.976 110.384 108.800 -0.653 0.000 2.571 119 G HA2 0.393 4.349 3.960 -0.007 0.000 0.304 119 G HA3 0.393 4.349 3.960 -0.007 0.000 0.304 119 G C -1.023 173.527 174.900 -0.584 0.000 1.314 119 G CA -0.900 43.906 45.100 -0.491 0.000 0.975 119 G HN 0.703 nan 8.290 nan 0.000 0.485 120 S N 0.380 115.995 115.700 -0.141 0.000 2.558 120 S HA 0.075 4.541 4.470 -0.007 0.000 0.288 120 S C 1.109 175.722 174.600 0.022 0.000 1.318 120 S CA 0.362 58.603 58.200 0.068 0.000 1.056 120 S CB 1.188 64.492 63.200 0.173 0.000 0.853 120 S HN 0.815 nan 8.310 nan 0.000 0.505 121 D N 0.249 120.692 120.400 0.071 0.000 2.333 121 D HA 0.026 4.662 4.640 -0.007 0.000 0.208 121 D C 0.608 176.943 176.300 0.057 0.000 0.984 121 D CA 0.285 54.320 54.000 0.059 0.000 0.873 121 D CB -0.008 40.840 40.800 0.080 0.000 0.935 121 D HN 0.444 nan 8.370 nan 0.000 0.521 122 S N -1.838 113.901 115.700 0.065 0.000 2.625 122 S HA 0.380 4.845 4.470 -0.007 0.000 0.271 122 S C 0.680 175.316 174.600 0.059 0.000 1.161 122 S CA -0.459 57.774 58.200 0.055 0.000 0.820 122 S CB 1.458 64.689 63.200 0.051 0.000 1.137 122 S HN -0.189 nan 8.310 nan 0.000 0.470 123 V N 1.713 121.657 119.914 0.050 0.000 2.343 123 V HA -0.126 3.990 4.120 -0.007 0.000 0.247 123 V C 2.732 178.857 176.094 0.053 0.000 1.051 123 V CA 2.312 64.642 62.300 0.050 0.000 1.036 123 V CB -0.881 30.966 31.823 0.041 0.000 0.654 123 V HN 0.978 nan 8.190 nan 0.000 0.451 124 K N 0.572 121.001 120.400 0.047 0.000 2.026 124 K HA -0.191 4.124 4.320 -0.007 0.000 0.208 124 K C 2.450 179.082 176.600 0.053 0.000 1.048 124 K CA 1.824 58.138 56.287 0.044 0.000 0.929 124 K CB -0.227 32.295 32.500 0.035 0.000 0.713 124 K HN 0.630 nan 8.250 nan 0.000 0.439 125 S N 0.234 115.972 115.700 0.063 0.000 2.402 125 S HA -0.082 4.384 4.470 -0.007 0.000 0.229 125 S C 2.164 176.828 174.600 0.107 0.000 1.021 125 S CA 0.887 59.132 58.200 0.076 0.000 0.974 125 S CB -0.248 63.004 63.200 0.087 0.000 0.800 125 S HN 0.364 nan 8.310 nan 0.000 0.484 126 A N 2.238 125.128 122.820 0.117 0.000 1.883 126 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 126 A C 2.295 179.955 177.584 0.127 0.000 1.186 126 A CA 1.625 53.752 52.037 0.151 0.000 0.624 126 A CB -0.672 18.404 19.000 0.126 0.000 0.822 126 A HN 0.479 nan 8.150 nan 0.000 0.444 127 E N -0.130 120.123 120.200 0.088 0.000 2.110 127 E HA -0.176 4.169 4.350 -0.007 0.000 0.193 127 E C 1.985 178.626 176.600 0.068 0.000 0.988 127 E CA 1.174 57.617 56.400 0.073 0.000 0.804 127 E CB -0.320 29.411 29.700 0.052 0.000 0.745 127 E HN 0.663 nan 8.360 nan 0.000 0.458 128 K N 1.233 121.668 120.400 0.057 0.000 2.057 128 K HA -0.169 4.146 4.320 -0.007 0.000 0.207 128 K C 1.811 178.437 176.600 0.043 0.000 1.049 128 K CA 1.255 57.565 56.287 0.038 0.000 0.931 128 K CB 0.023 32.536 32.500 0.022 0.000 0.714 128 K HN 0.106 nan 8.250 nan 0.000 0.440 129 E N 0.390 120.626 120.200 0.060 0.000 2.072 129 E HA -0.133 4.213 4.350 -0.007 0.000 0.191 129 E C 2.151 178.740 176.600 -0.018 0.000 0.985 129 E CA 1.148 57.558 56.400 0.017 0.000 0.801 129 E CB -0.078 29.631 29.700 0.015 0.000 0.750 129 E HN 0.314 nan 8.360 nan 0.000 0.452 130 I N 0.845 121.472 120.570 0.096 0.000 2.226 130 I HA -0.275 3.890 4.170 -0.007 0.000 0.245 130 I C 2.347 178.615 176.117 0.253 0.000 1.100 130 I CA 0.887 62.332 61.300 0.242 0.000 1.374 130 I CB -0.146 37.972 38.000 0.197 0.000 1.057 130 I HN 0.002 nan 8.210 nan 0.000 0.413 131 S N 0.764 116.549 115.700 0.141 0.000 2.368 131 S HA -0.178 4.287 4.470 -0.007 0.000 0.225 131 S C 1.904 176.547 174.600 0.072 0.000 1.030 131 S CA 1.285 59.546 58.200 0.102 0.000 0.999 131 S CB -0.432 62.800 63.200 0.053 0.000 0.844 131 S HN 0.322 nan 8.310 nan 0.000 0.459 132 L N 0.084 121.325 121.223 0.030 0.000 2.046 132 L HA 0.030 4.366 4.340 -0.007 0.000 0.208 132 L C 1.698 178.511 176.870 -0.095 0.000 1.077 132 L CA 1.681 56.465 54.840 -0.094 0.000 0.747 132 L CB -0.578 41.341 42.059 -0.232 0.000 0.896 132 L HN 0.371 nan 8.230 nan 0.000 0.432 133 W N -1.833 119.384 121.300 -0.139 0.000 2.737 133 W HA 0.184 4.841 4.660 -0.005 0.000 0.262 133 W C 0.254 176.488 176.519 -0.474 0.000 1.282 133 W CA -0.173 57.010 57.345 -0.270 0.000 1.386 133 W CB 0.061 29.252 29.460 -0.448 0.000 1.099 133 W HN -0.113 nan 8.180 nan 0.000 0.621 134 F N 0.408 120.475 119.950 0.195 0.000 2.563 134 F HA 0.375 4.896 4.527 -0.010 0.000 0.316 134 F C 0.324 176.165 175.800 0.068 0.000 1.076 134 F CA -1.659 56.419 58.000 0.131 0.000 0.921 134 F CB 1.219 40.300 39.000 0.134 0.000 1.209 134 F HN -0.544 nan 8.300 nan 0.000 0.462 135 K N 2.956 123.504 120.400 0.247 0.000 2.237 135 K HA 0.222 4.538 4.320 -0.007 0.000 0.270 135 K C -1.908 174.782 176.600 0.150 0.000 1.015 135 K CA -1.363 55.012 56.287 0.146 0.000 0.949 135 K CB 0.627 33.186 32.500 0.099 0.000 0.976 135 K HN 0.220 nan 8.250 nan 0.000 0.472 136 P HA -0.237 nan 4.420 nan 0.000 0.218 136 P C 0.740 178.073 177.300 0.054 0.000 1.148 136 P CA 1.225 64.365 63.100 0.068 0.000 0.822 136 P CB 0.151 31.878 31.700 0.045 0.000 0.784 137 E N 0.433 120.667 120.200 0.057 0.000 2.418 137 E HA -0.165 4.181 4.350 -0.007 0.000 0.197 137 E C 1.103 177.735 176.600 0.052 0.000 1.026 137 E CA 0.987 57.413 56.400 0.044 0.000 0.862 137 E CB -0.761 28.963 29.700 0.039 0.000 0.799 137 E HN 0.400 nan 8.360 nan 0.000 0.518 138 E N 0.715 120.967 120.200 0.088 0.000 2.489 138 E HA 0.148 4.493 4.350 -0.007 0.000 0.193 138 E C 0.098 176.691 176.600 -0.011 0.000 1.057 138 E CA -0.117 56.344 56.400 0.102 0.000 0.866 138 E CB 0.172 30.039 29.700 0.279 0.000 0.916 138 E HN 0.244 nan 8.360 nan 0.000 0.500 139 L N 2.064 123.266 121.223 -0.034 0.000 2.261 139 L HA 0.244 4.580 4.340 -0.007 0.000 0.289 139 L C -0.355 176.492 176.870 -0.039 0.000 1.059 139 L CA -0.669 54.113 54.840 -0.096 0.000 0.816 139 L CB 1.018 43.030 42.059 -0.078 0.000 1.191 139 L HN -0.180 nan 8.230 nan 0.000 0.431 140 V N 1.869 121.769 119.914 -0.024 0.000 2.439 140 V HA 0.203 4.318 4.120 -0.007 0.000 0.282 140 V C -0.079 176.081 176.094 0.109 0.000 1.039 140 V CA -0.512 61.823 62.300 0.058 0.000 0.913 140 V CB 1.776 33.649 31.823 0.084 0.000 0.983 140 V HN 0.583 nan 8.190 nan 0.000 0.460 141 D N 4.267 124.726 120.400 0.097 0.000 2.317 141 D HA 0.502 5.138 4.640 -0.007 0.000 0.234 141 D C -0.889 175.517 176.300 0.176 0.000 1.112 141 D CA 0.099 54.135 54.000 0.061 0.000 0.840 141 D CB 0.774 41.584 40.800 0.018 0.000 1.078 141 D HN 0.543 nan 8.370 nan 0.000 0.486 142 Y N 0.319 120.602 120.300 -0.029 0.000 2.689 142 Y HA 0.471 5.016 4.550 -0.009 0.000 0.333 142 Y C -1.303 174.589 175.900 -0.014 0.000 1.208 142 Y CA -1.404 56.685 58.100 -0.018 0.000 1.055 142 Y CB 0.995 39.449 38.460 -0.009 0.000 1.304 142 Y HN 0.082 nan 8.280 nan 0.000 0.455 143 K N 1.623 122.041 120.400 0.030 0.000 2.274 143 K HA 0.532 4.847 4.320 -0.007 0.000 0.262 143 K C -0.525 176.132 176.600 0.095 0.000 0.961 143 K CA -0.687 55.567 56.287 -0.055 0.000 0.833 143 K CB 1.597 34.068 32.500 -0.048 0.000 1.102 143 K HN 0.844 nan 8.250 nan 0.000 0.436 144 S N 3.037 118.786 115.700 0.081 0.000 2.549 144 S HA -0.015 4.450 4.470 -0.007 0.000 0.283 144 S C 1.595 176.327 174.600 0.219 0.000 1.320 144 S CA -0.599 57.729 58.200 0.213 0.000 1.058 144 S CB 0.011 63.356 63.200 0.241 0.000 0.882 144 S HN 0.833 nan 8.310 nan 0.000 0.498 145 C N 3.778 123.202 119.300 0.206 0.000 2.409 145 C HA 0.162 4.618 4.460 -0.007 0.000 0.284 145 C C 2.167 177.301 174.990 0.240 0.000 1.354 145 C CA 0.471 59.603 59.018 0.191 0.000 1.787 145 C CB -2.028 25.806 27.740 0.157 0.000 1.900 145 C HN 0.889 nan 8.230 nan 0.000 0.520 146 A N -0.709 122.261 122.820 0.250 0.000 2.307 146 A HA 0.158 4.473 4.320 -0.007 0.000 0.218 146 A C 1.687 179.430 177.584 0.265 0.000 1.228 146 A CA 0.650 52.869 52.037 0.303 0.000 0.857 146 A CB -1.103 18.026 19.000 0.214 0.000 0.897 146 A HN 0.775 nan 8.150 nan 0.000 0.495 147 H N 0.984 120.155 119.070 0.167 0.000 2.319 147 H HA -0.168 4.384 4.556 -0.007 0.000 0.297 147 H C 0.901 176.295 175.328 0.109 0.000 1.097 147 H CA 2.358 58.506 56.048 0.167 0.000 1.285 147 H CB 0.161 30.000 29.762 0.128 0.000 1.368 147 H HN 0.375 nan 8.280 nan 0.000 0.495 148 D N -1.185 119.218 120.400 0.005 0.000 2.378 148 D HA -0.093 4.543 4.640 -0.007 0.000 0.227 148 D C 1.010 176.988 176.300 -0.536 0.000 1.012 148 D CA 0.553 54.400 54.000 -0.256 0.000 0.905 148 D CB -0.303 40.309 40.800 -0.313 0.000 0.895 148 D HN 0.598 nan 8.370 nan 0.000 0.532 149 W N -0.368 120.913 121.300 -0.032 0.000 3.107 149 W HA 0.106 4.761 4.660 -0.008 0.000 0.293 149 W C 1.877 178.305 176.519 -0.152 0.000 1.239 149 W CA -0.175 57.130 57.345 -0.066 0.000 1.653 149 W CB 0.231 29.665 29.460 -0.043 0.000 1.068 149 W HN -0.223 nan 8.180 nan 0.000 0.615 150 V N -1.070 118.789 119.914 -0.091 0.000 2.725 150 V HA -0.039 4.077 4.120 -0.007 0.000 0.247 150 V C -0.287 175.399 176.094 -0.680 0.000 1.058 150 V CA 1.014 63.072 62.300 -0.404 0.000 1.080 150 V CB -0.590 30.924 31.823 -0.516 0.000 0.713 150 V HN -0.083 nan 8.190 nan 0.000 0.465 151 Y N 0.540 120.688 120.300 -0.253 0.000 2.425 151 Y HA 0.464 5.010 4.550 -0.007 0.000 0.344 151 Y C 0.604 176.403 175.900 -0.169 0.000 0.969 151 Y CA -1.729 56.237 58.100 -0.223 0.000 1.052 151 Y CB 1.099 39.363 38.460 -0.327 0.000 1.215 151 Y HN 0.200 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.231 120.200 0.052 0.000 2.725 152 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 152 E CA 0.000 56.401 56.400 0.001 0.000 0.976 152 E CB 0.000 29.702 29.700 0.003 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440