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 3bbx_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.457 176.300 0.261 0.000 1.140 1 M CA 0.000 55.583 55.300 0.472 0.000 0.988 1 M CB 0.000 32.753 32.600 0.255 0.000 1.302 2 L N 0.331 121.677 121.223 0.204 0.000 2.391 2 L HA 0.383 4.723 4.340 0.000 0.000 0.266 2 L C 0.907 177.865 176.870 0.146 0.000 1.035 2 L CA 0.069 54.987 54.840 0.129 0.000 0.877 2 L CB 1.487 43.589 42.059 0.071 0.000 1.504 2 L HN 0.501 nan 8.230 nan 0.000 0.503 3 Q N -1.667 118.193 119.800 0.100 0.000 2.534 3 Q HA 0.255 4.595 4.340 0.000 0.000 0.207 3 Q C -2.097 173.936 176.000 0.056 0.000 0.735 3 Q CA 0.068 55.931 55.803 0.101 0.000 0.904 3 Q CB -0.891 27.902 28.738 0.093 0.000 1.294 3 Q HN 0.250 nan 8.270 nan 0.000 0.553 4 P HA -0.320 nan 4.420 nan 0.000 0.127 4 P C -0.790 176.493 177.300 -0.029 0.000 1.104 4 P CA 2.196 65.298 63.100 0.002 0.000 0.646 4 P CB -0.646 31.053 31.700 -0.002 0.000 0.981 5 K N -0.401 119.994 120.400 -0.009 0.000 4.040 5 K HA -0.236 4.084 4.320 0.000 0.000 0.279 5 K C -0.017 176.510 176.600 -0.121 0.000 0.890 5 K CA 0.957 57.213 56.287 -0.052 0.000 0.782 5 K CB -0.811 31.631 32.500 -0.097 0.000 1.613 5 K HN 0.264 nan 8.250 nan 0.000 0.440 6 R N 1.565 122.037 120.500 -0.046 0.000 2.491 6 R HA 0.182 4.522 4.340 0.000 0.000 0.283 6 R C -0.302 175.942 176.300 -0.095 0.000 1.072 6 R CA 0.266 56.331 56.100 -0.057 0.000 1.048 6 R CB 0.580 30.876 30.300 -0.006 0.000 0.983 6 R HN 0.283 nan 8.270 nan 0.000 0.450 7 T N 4.685 119.152 114.554 -0.146 0.000 2.802 7 T HA 0.098 4.448 4.350 0.000 0.000 0.305 7 T C -0.233 174.482 174.700 0.025 0.000 1.053 7 T CA -0.304 61.702 62.100 -0.157 0.000 1.058 7 T CB 0.291 69.064 68.868 -0.158 0.000 0.988 7 T HN 0.394 nan 8.240 nan 0.000 0.539 8 K N 3.639 124.111 120.400 0.120 0.000 2.083 8 K HA 0.156 4.476 4.320 0.000 0.000 0.246 8 K C 0.814 177.604 176.600 0.316 0.000 1.160 8 K CA -0.139 56.277 56.287 0.215 0.000 1.060 8 K CB -1.648 31.001 32.500 0.249 0.000 1.417 8 K HN 0.730 nan 8.250 nan 0.000 0.329 9 F N -0.019 119.931 119.950 -0.001 0.000 3.239 9 F HA -0.469 4.058 4.527 0.000 0.000 0.258 9 F C -0.032 175.772 175.800 0.005 0.000 1.467 9 F CA 1.268 59.263 58.000 -0.007 0.000 1.749 9 F CB -0.726 38.267 39.000 -0.011 0.000 0.557 9 F HN 0.334 nan 8.300 nan 0.000 0.354 10 R N 1.817 121.452 120.500 -1.440 0.000 2.103 10 R HA 0.284 4.624 4.340 0.000 0.000 0.155 10 R C 1.908 177.927 176.300 -0.469 0.000 1.173 10 R CA 0.325 55.956 56.100 -0.781 0.000 1.504 10 R CB -0.946 28.936 30.300 -0.698 0.000 1.742 10 R HN 0.710 nan 8.270 nan 0.000 0.595 11 K N 1.990 122.184 120.400 -0.344 0.000 1.968 11 K HA -0.075 4.245 4.320 0.000 0.000 0.222 11 K C 0.635 177.157 176.600 -0.130 0.000 1.043 11 K CA 1.266 57.452 56.287 -0.169 0.000 0.991 11 K CB -0.973 31.450 32.500 -0.129 0.000 0.744 11 K HN 0.631 nan 8.250 nan 0.000 0.445 12 M N 1.554 121.050 119.600 -0.173 0.000 3.740 12 M HA -0.173 4.307 4.480 0.000 0.000 0.160 12 M C -1.286 174.904 176.300 -0.184 0.000 1.480 12 M CA 1.255 56.404 55.300 -0.251 0.000 1.002 12 M CB -2.243 30.283 32.600 -0.124 0.000 1.322 12 M HN 0.652 nan 8.290 nan 0.000 0.434 13 H N 0.544 119.612 119.070 -0.003 0.000 1.532 13 H HA -0.070 4.486 4.556 0.000 0.000 0.094 13 H C 0.280 175.594 175.328 -0.023 0.000 1.033 13 H CA 1.459 57.502 56.048 -0.008 0.000 1.882 13 H CB -0.705 29.059 29.762 0.004 0.000 2.241 13 H HN 0.970 nan 8.280 nan 0.000 0.952 14 K N -0.633 119.837 120.400 0.116 0.000 2.265 14 K HA 0.487 4.807 4.320 0.000 0.000 0.320 14 K C -0.106 176.480 176.600 -0.023 0.000 1.661 14 K CA 0.215 56.505 56.287 0.005 0.000 0.952 14 K CB 0.386 32.867 32.500 -0.032 0.000 1.415 14 K HN 0.977 nan 8.250 nan 0.000 0.449 15 G N 0.928 109.712 108.800 -0.027 0.000 2.827 15 G HA2 0.704 4.664 3.960 0.000 0.000 0.202 15 G HA3 0.704 4.664 3.960 0.000 0.000 0.202 15 G C -1.094 173.783 174.900 -0.039 0.000 1.185 15 G CA -0.277 44.798 45.100 -0.043 0.000 0.920 15 G HN 0.618 nan 8.290 nan 0.000 0.550 16 R N -1.539 118.940 120.500 -0.035 0.000 1.403 16 R HA -0.181 4.159 4.340 0.000 0.000 0.455 16 R C -0.180 176.109 176.300 -0.019 0.000 1.336 16 R CA 0.802 56.889 56.100 -0.022 0.000 1.354 16 R CB -0.793 29.501 30.300 -0.010 0.000 3.536 16 R HN 0.647 nan 8.270 nan 0.000 0.519 17 N N 0.642 119.338 118.700 -0.007 0.000 2.063 17 N HA 0.418 5.158 4.740 0.000 0.000 0.238 17 N C -0.287 175.235 175.510 0.020 0.000 1.094 17 N CA 1.038 54.089 53.050 0.002 0.000 1.128 17 N CB 0.218 38.708 38.487 0.005 0.000 1.498 17 N HN 0.620 nan 8.380 nan 0.000 0.563 18 R N -2.148 118.368 120.500 0.027 0.000 2.902 18 R HA 0.701 5.041 4.340 0.000 0.000 0.264 18 R C -1.184 175.135 176.300 0.032 0.000 1.059 18 R CA -0.962 55.163 56.100 0.040 0.000 0.935 18 R CB 0.814 31.149 30.300 0.059 0.000 1.325 18 R HN 0.429 nan 8.270 nan 0.000 0.438 19 G N 0.431 109.251 108.800 0.034 0.000 2.350 19 G HA2 0.303 4.263 3.960 0.000 0.000 0.274 19 G HA3 0.303 4.263 3.960 0.000 0.000 0.274 19 G C -1.478 173.437 174.900 0.025 0.000 1.621 19 G CA -0.901 44.214 45.100 0.025 0.000 0.935 19 G HN 0.351 nan 8.290 nan 0.000 0.694 20 L N 0.858 122.092 121.223 0.018 0.000 2.256 20 L HA 0.983 5.323 4.340 0.000 0.000 0.261 20 L C 0.939 177.814 176.870 0.009 0.000 1.022 20 L CA -0.293 54.555 54.840 0.015 0.000 0.828 20 L CB 1.866 43.931 42.059 0.011 0.000 1.374 20 L HN 1.119 nan 8.230 nan 0.000 0.436 21 A N -0.101 122.723 122.820 0.006 0.000 1.497 21 A HA 0.316 4.636 4.320 0.000 0.000 0.153 21 A C -1.200 176.382 177.584 -0.002 0.000 1.527 21 A CA -0.025 52.013 52.037 0.002 0.000 2.655 21 A CB 0.597 19.600 19.000 0.004 0.000 2.828 21 A HN 0.546 nan 8.150 nan 0.000 1.298 22 Q N 0.511 120.309 119.800 -0.003 0.000 2.397 22 Q HA 0.523 4.863 4.340 0.000 0.000 0.275 22 Q C -0.123 175.871 176.000 -0.011 0.000 1.090 22 Q CA -0.123 55.675 55.803 -0.008 0.000 0.809 22 Q CB 1.901 30.634 28.738 -0.009 0.000 1.362 22 Q HN 0.949 nan 8.270 nan 0.000 0.431 23 G N 0.357 109.146 108.800 -0.017 0.000 2.636 23 G HA2 0.236 4.196 3.960 0.000 0.000 0.246 23 G HA3 0.236 4.196 3.960 0.000 0.000 0.246 23 G C -0.066 174.820 174.900 -0.023 0.000 1.216 23 G CA 0.200 45.286 45.100 -0.022 0.000 0.854 23 G HN 0.550 nan 8.290 nan 0.000 0.572 24 T N -0.314 114.225 114.554 -0.026 0.000 3.604 24 T HA 0.360 4.710 4.350 0.000 0.000 0.305 24 T C -0.651 174.029 174.700 -0.033 0.000 0.978 24 T CA -0.306 61.780 62.100 -0.024 0.000 0.999 24 T CB -0.462 68.399 68.868 -0.011 0.000 1.204 24 T HN 0.571 nan 8.240 nan 0.000 0.476 25 D N -1.362 119.010 120.400 -0.047 0.000 2.615 25 D HA 0.585 5.225 4.640 0.000 0.000 0.267 25 D C 0.168 176.424 176.300 -0.073 0.000 1.236 25 D CA -0.668 53.297 54.000 -0.058 0.000 0.839 25 D CB 2.156 42.919 40.800 -0.063 0.000 1.380 25 D HN -0.008 nan 8.370 nan 0.000 0.433 26 V N -0.643 119.221 119.914 -0.084 0.000 4.590 26 V HA 0.608 4.728 4.120 0.000 0.000 0.180 26 V C 0.122 176.153 176.094 -0.105 0.000 1.032 26 V CA -0.120 62.121 62.300 -0.098 0.000 1.463 26 V CB 0.743 32.502 31.823 -0.106 0.000 2.093 26 V HN 0.494 nan 8.190 nan 0.000 0.413 27 S N -2.711 112.923 115.700 -0.111 0.000 2.625 27 S HA 0.651 5.121 4.470 0.000 0.000 0.271 27 S C -0.729 173.830 174.600 -0.067 0.000 1.161 27 S CA -0.244 57.904 58.200 -0.085 0.000 0.820 27 S CB 1.965 65.117 63.200 -0.080 0.000 1.137 27 S HN 0.384 nan 8.310 nan 0.000 0.470 28 F N -0.242 119.627 119.950 -0.135 0.000 2.533 28 F HA 0.363 4.890 4.527 -0.000 0.000 0.313 28 F C 1.541 177.351 175.800 0.017 0.000 0.834 28 F CA 0.480 58.424 58.000 -0.094 0.000 1.061 28 F CB 0.234 39.063 39.000 -0.286 0.000 0.915 28 F HN 0.691 nan 8.300 nan 0.000 0.693 29 G N -0.045 108.933 108.800 0.297 0.000 2.548 29 G HA2 0.209 4.169 3.960 0.000 0.000 0.221 29 G HA3 0.209 4.169 3.960 0.000 0.000 0.221 29 G C 0.960 175.993 174.900 0.221 0.000 1.796 29 G CA 1.029 46.294 45.100 0.275 0.000 0.889 29 G HN 0.374 nan 8.290 nan 0.000 0.599 30 S N -1.773 114.059 115.700 0.219 0.000 4.193 30 S HA 0.355 4.825 4.470 0.000 0.000 0.211 30 S C 0.042 174.782 174.600 0.234 0.000 1.162 30 S CA -0.375 57.965 58.200 0.234 0.000 1.039 30 S CB 0.160 63.518 63.200 0.264 0.000 1.371 30 S HN 0.284 nan 8.310 nan 0.000 0.550 31 F N 3.034 123.069 119.950 0.141 0.000 2.397 31 F HA 0.769 5.296 4.527 0.000 0.000 0.331 31 F C 0.341 176.189 175.800 0.080 0.000 1.090 31 F CA 0.315 58.379 58.000 0.108 0.000 1.065 31 F CB 1.520 40.588 39.000 0.113 0.000 1.184 31 F HN 0.551 nan 8.300 nan 0.000 0.499 32 G N 4.542 113.061 108.800 -0.469 0.000 2.642 32 G HA2 0.547 4.507 3.960 0.000 0.000 0.293 32 G HA3 0.547 4.507 3.960 0.000 0.000 0.293 32 G C -2.214 172.534 174.900 -0.253 0.000 1.341 32 G CA -0.783 44.197 45.100 -0.199 0.000 0.916 32 G HN 0.761 nan 8.290 nan 0.000 0.474 33 L N 1.714 122.914 121.223 -0.039 0.000 2.433 33 L HA 0.360 4.700 4.340 0.000 0.000 0.256 33 L C -0.052 176.798 176.870 -0.034 0.000 1.063 33 L CA -0.790 54.057 54.840 0.011 0.000 0.922 33 L CB 0.925 43.062 42.059 0.130 0.000 1.238 33 L HN 0.304 nan 8.230 nan 0.000 0.466 34 K N 1.129 121.482 120.400 -0.079 0.000 2.485 34 K HA 0.107 4.427 4.320 0.000 0.000 0.277 34 K C 0.689 177.263 176.600 -0.042 0.000 0.990 34 K CA 0.437 56.682 56.287 -0.070 0.000 0.994 34 K CB 1.739 34.188 32.500 -0.086 0.000 0.906 34 K HN 0.670 nan 8.250 nan 0.000 0.488 35 A N 3.209 126.006 122.820 -0.038 0.000 1.824 35 A HA -0.000 4.320 4.320 0.000 0.000 0.215 35 A C 0.503 178.075 177.584 -0.020 0.000 1.244 35 A CA 1.380 53.403 52.037 -0.023 0.000 0.604 35 A CB -0.796 18.187 19.000 -0.029 0.000 0.900 35 A HN 1.087 nan 8.150 nan 0.000 0.455 36 V N -3.864 116.034 119.914 -0.027 0.000 3.627 36 V HA 0.288 4.408 4.120 0.000 0.000 0.518 36 V C 0.174 176.258 176.094 -0.016 0.000 0.682 36 V CA -0.087 62.198 62.300 -0.024 0.000 2.073 36 V CB -1.647 30.159 31.823 -0.029 0.000 2.489 36 V HN 2.898 nan 8.190 nan 0.000 0.513 37 G N 4.346 113.137 108.800 -0.016 0.000 3.414 37 G HA2 -0.119 3.841 3.960 0.000 0.000 0.504 37 G HA3 -0.119 3.841 3.960 0.000 0.000 0.504 37 G C -0.235 174.654 174.900 -0.017 0.000 0.936 37 G CA 0.195 45.287 45.100 -0.013 0.000 0.748 37 G HN 1.712 nan 8.290 nan 0.000 0.408 38 R N 0.772 121.261 120.500 -0.018 0.000 2.811 38 R HA 0.535 4.875 4.340 0.000 0.000 0.265 38 R C 1.211 177.492 176.300 -0.032 0.000 1.026 38 R CA 1.332 57.420 56.100 -0.021 0.000 1.142 38 R CB 0.625 30.915 30.300 -0.015 0.000 1.027 38 R HN 1.621 nan 8.270 nan 0.000 0.465 39 G N -0.031 108.745 108.800 -0.040 0.000 2.360 39 G HA2 0.315 4.275 3.960 0.000 0.000 0.276 39 G HA3 0.315 4.275 3.960 0.000 0.000 0.276 39 G C -1.802 173.054 174.900 -0.074 0.000 1.256 39 G CA -1.030 44.027 45.100 -0.071 0.000 0.890 39 G HN 0.602 nan 8.290 nan 0.000 0.486 40 R N -0.518 119.901 120.500 -0.136 0.000 2.522 40 R HA 0.577 4.917 4.340 0.000 0.000 0.273 40 R C -0.989 175.187 176.300 -0.207 0.000 1.133 40 R CA -0.955 55.075 56.100 -0.118 0.000 0.969 40 R CB 1.208 31.466 30.300 -0.071 0.000 1.235 40 R HN 0.463 nan 8.270 nan 0.000 0.433 41 L N 2.031 123.200 121.223 -0.090 0.000 2.426 41 L HA 0.158 4.498 4.340 0.000 0.000 0.271 41 L C 1.521 178.357 176.870 -0.056 0.000 1.169 41 L CA -0.155 54.638 54.840 -0.079 0.000 0.836 41 L CB 1.343 43.404 42.059 0.004 0.000 1.112 41 L HN 0.877 nan 8.230 nan 0.000 0.465 42 T N 1.777 116.284 114.554 -0.078 0.000 3.227 42 T HA 0.070 4.420 4.350 0.000 0.000 0.257 42 T C 1.324 176.224 174.700 0.334 0.000 1.162 42 T CA 0.921 63.130 62.100 0.181 0.000 1.051 42 T CB -0.225 68.747 68.868 0.174 0.000 0.953 42 T HN 0.871 nan 8.240 nan 0.000 0.535 43 A N 1.619 124.563 122.820 0.206 0.000 1.467 43 A HA -0.367 3.953 4.320 0.000 0.000 0.224 43 A C 1.764 179.427 177.584 0.130 0.000 0.387 43 A CA 2.272 54.417 52.037 0.179 0.000 1.098 43 A CB -2.123 17.017 19.000 0.233 0.000 1.464 43 A HN 0.600 nan 8.150 nan 0.000 0.719 44 R N -0.754 119.834 120.500 0.146 0.000 2.261 44 R HA -0.235 4.105 4.340 0.000 0.000 0.236 44 R C 1.994 178.339 176.300 0.074 0.000 1.141 44 R CA 2.085 58.246 56.100 0.101 0.000 1.001 44 R CB -0.203 30.166 30.300 0.114 0.000 0.866 44 R HN 0.675 nan 8.270 nan 0.000 0.468 45 Q N 0.777 120.619 119.800 0.070 0.000 2.049 45 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 45 Q C 2.101 178.126 176.000 0.042 0.000 0.971 45 Q CA 1.462 57.288 55.803 0.038 0.000 0.833 45 Q CB -0.214 28.532 28.738 0.012 0.000 0.896 45 Q HN 0.453 nan 8.270 nan 0.000 0.434 46 I N 0.715 121.318 120.570 0.055 0.000 2.248 46 I HA -0.287 3.883 4.170 0.000 0.000 0.248 46 I C 2.202 178.355 176.117 0.060 0.000 1.107 46 I CA 1.389 62.725 61.300 0.061 0.000 1.373 46 I CB -0.266 37.780 38.000 0.075 0.000 1.055 46 I HN 0.184 nan 8.210 nan 0.000 0.418 47 E N 1.527 121.761 120.200 0.056 0.000 2.072 47 E HA -0.168 4.182 4.350 0.000 0.000 0.191 47 E C 2.141 178.765 176.600 0.040 0.000 0.985 47 E CA 1.644 58.073 56.400 0.047 0.000 0.801 47 E CB -0.157 29.567 29.700 0.041 0.000 0.750 47 E HN 0.418 nan 8.360 nan 0.000 0.452 48 A N 0.563 123.405 122.820 0.035 0.000 1.968 48 A HA 0.078 4.398 4.320 0.000 0.000 0.217 48 A C 2.385 179.986 177.584 0.028 0.000 1.169 48 A CA 1.683 53.735 52.037 0.025 0.000 0.638 48 A CB -0.805 18.203 19.000 0.014 0.000 0.812 48 A HN 0.365 nan 8.150 nan 0.000 0.446 49 A N 0.031 122.873 122.820 0.037 0.000 1.898 49 A HA -0.116 4.204 4.320 0.000 0.000 0.216 49 A C 2.195 179.818 177.584 0.064 0.000 1.181 49 A CA 2.069 54.136 52.037 0.050 0.000 0.620 49 A CB -0.382 18.653 19.000 0.059 0.000 0.819 49 A HN 0.464 nan 8.150 nan 0.000 0.442 50 R N 0.017 120.555 120.500 0.064 0.000 2.062 50 R HA 0.048 4.388 4.340 0.000 0.000 0.226 50 R C 2.081 178.414 176.300 0.055 0.000 1.125 50 R CA 1.577 57.718 56.100 0.067 0.000 0.966 50 R CB -0.689 29.650 30.300 0.065 0.000 0.861 50 R HN 0.472 nan 8.270 nan 0.000 0.433 51 R N -0.274 120.251 120.500 0.043 0.000 2.211 51 R HA -0.083 4.257 4.340 0.000 0.000 0.240 51 R C 1.647 177.967 176.300 0.034 0.000 1.144 51 R CA 1.378 57.498 56.100 0.034 0.000 0.992 51 R CB -0.226 30.090 30.300 0.026 0.000 0.869 51 R HN 0.344 nan 8.270 nan 0.000 0.462 52 A N -0.422 122.422 122.820 0.040 0.000 2.252 52 A HA 0.107 4.427 4.320 0.000 0.000 0.213 52 A C 1.546 179.163 177.584 0.055 0.000 1.188 52 A CA -0.142 51.917 52.037 0.038 0.000 0.863 52 A CB 0.126 19.142 19.000 0.028 0.000 0.893 52 A HN 0.155 nan 8.150 nan 0.000 0.495 53 M N 1.631 121.277 119.600 0.077 0.000 2.654 53 M HA 0.049 4.529 4.480 0.000 0.000 0.217 53 M C -0.641 175.745 176.300 0.143 0.000 1.183 53 M CA 0.730 56.104 55.300 0.123 0.000 0.991 53 M CB -0.142 32.556 32.600 0.162 0.000 1.749 53 M HN 0.355 nan 8.290 nan 0.000 0.475 54 T N -2.770 111.838 114.554 0.090 0.000 3.867 54 T HA 0.257 4.607 4.350 0.000 0.000 0.308 54 T C -0.074 174.656 174.700 0.049 0.000 0.716 54 T CA -0.929 61.220 62.100 0.081 0.000 1.031 54 T CB 0.884 69.791 68.868 0.065 0.000 1.062 54 T HN 0.279 nan 8.240 nan 0.000 0.482 55 R N 1.705 122.230 120.500 0.041 0.000 2.411 55 R HA 0.512 4.852 4.340 0.000 0.000 0.176 55 R C 2.007 178.320 176.300 0.021 0.000 1.072 55 R CA 0.874 56.990 56.100 0.026 0.000 1.132 55 R CB -0.507 29.804 30.300 0.019 0.000 1.203 55 R HN 0.506 nan 8.270 nan 0.000 0.537 56 A N 1.607 124.438 122.820 0.019 0.000 1.832 56 A HA 0.156 4.476 4.320 0.000 0.000 0.214 56 A C 0.851 178.447 177.584 0.020 0.000 1.204 56 A CA 0.826 52.871 52.037 0.014 0.000 0.606 56 A CB -0.585 18.418 19.000 0.005 0.000 0.849 56 A HN 0.103 nan 8.150 nan 0.000 0.445 57 V N 1.687 121.620 119.914 0.030 0.000 2.583 57 V HA 0.141 4.261 4.120 0.000 0.000 0.287 57 V C 0.434 176.556 176.094 0.048 0.000 1.051 57 V CA -0.667 61.657 62.300 0.041 0.000 1.010 57 V CB 1.062 32.919 31.823 0.057 0.000 0.988 57 V HN 0.507 nan 8.190 nan 0.000 0.478 58 K N 2.921 123.342 120.400 0.036 0.000 2.323 58 K HA -0.023 4.297 4.320 0.000 0.000 0.259 58 K C 0.888 177.506 176.600 0.030 0.000 0.993 58 K CA -0.097 56.206 56.287 0.027 0.000 0.866 58 K CB 0.148 32.659 32.500 0.018 0.000 0.997 58 K HN 0.366 nan 8.250 nan 0.000 0.524 59 R N 1.245 121.752 120.500 0.012 0.000 2.395 59 R HA -0.060 4.280 4.340 0.000 0.000 0.203 59 R C 0.202 176.487 176.300 -0.025 0.000 1.076 59 R CA 0.660 56.756 56.100 -0.007 0.000 1.059 59 R CB -0.513 29.777 30.300 -0.016 0.000 0.860 59 R HN 0.379 nan 8.270 nan 0.000 0.476 60 Q N 0.252 120.052 119.800 -0.001 0.000 2.414 60 Q HA 0.212 4.552 4.340 0.000 0.000 0.288 60 Q C 0.620 176.599 176.000 -0.034 0.000 1.086 60 Q CA 1.450 57.252 55.803 -0.002 0.000 0.943 60 Q CB 0.389 29.144 28.738 0.029 0.000 1.282 60 Q HN 0.467 nan 8.270 nan 0.000 0.438 61 G N 1.510 110.284 108.800 -0.044 0.000 2.721 61 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 61 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 61 G C -1.008 173.779 174.900 -0.188 0.000 1.236 61 G CA -0.653 44.386 45.100 -0.101 0.000 0.786 61 G HN 0.447 nan 8.290 nan 0.000 0.616 62 K N 0.501 120.814 120.400 -0.145 0.000 2.231 62 K HA 0.506 4.826 4.320 0.000 0.000 0.275 62 K C 0.501 177.018 176.600 -0.139 0.000 1.105 62 K CA -0.632 55.588 56.287 -0.111 0.000 0.931 62 K CB 0.724 33.209 32.500 -0.025 0.000 1.296 62 K HN 0.694 nan 8.250 nan 0.000 0.446 63 I N 4.053 124.503 120.570 -0.199 0.000 2.416 63 I HA 0.346 4.516 4.170 0.000 0.000 0.288 63 I C -1.480 174.705 176.117 0.112 0.000 1.051 63 I CA -0.197 61.021 61.300 -0.137 0.000 1.375 63 I CB 0.296 38.201 38.000 -0.159 0.000 1.407 63 I HN 0.587 nan 8.210 nan 0.000 0.516 64 W N 9.582 130.851 121.300 -0.051 0.000 2.802 64 W HA 0.526 5.186 4.660 0.000 0.000 0.331 64 W C -1.687 174.845 176.519 0.021 0.000 1.021 64 W CA -1.784 55.546 57.345 -0.026 0.000 1.259 64 W CB 1.107 30.525 29.460 -0.070 0.000 1.323 64 W HN 0.495 nan 8.180 nan 0.000 0.432 65 I N 4.201 124.957 120.570 0.311 0.000 2.493 65 I HA 0.701 4.871 4.170 0.000 0.000 0.298 65 I C -0.020 176.075 176.117 -0.036 0.000 0.998 65 I CA -1.201 60.127 61.300 0.045 0.000 1.137 65 I CB 1.990 40.055 38.000 0.109 0.000 1.310 65 I HN 0.450 nan 8.210 nan 0.000 0.445 66 R N 5.164 125.497 120.500 -0.278 0.000 2.487 66 R HA 0.764 5.104 4.340 0.000 0.000 0.288 66 R C -1.812 174.127 176.300 -0.603 0.000 1.394 66 R CA -0.741 55.140 56.100 -0.366 0.000 1.155 66 R CB 1.734 31.698 30.300 -0.559 0.000 1.156 66 R HN 0.592 nan 8.270 nan 0.000 0.553 67 V N 4.180 123.578 119.914 -0.861 0.000 2.789 67 V HA 0.577 4.697 4.120 0.000 0.000 0.300 67 V C -2.016 173.582 176.094 -0.826 0.000 1.184 67 V CA -0.771 61.072 62.300 -0.761 0.000 0.930 67 V CB 1.883 33.529 31.823 -0.295 0.000 1.041 67 V HN 0.563 nan 8.190 nan 0.000 0.430 68 F N 8.093 128.099 119.950 0.094 0.000 2.467 68 F HA 0.729 5.256 4.527 -0.000 0.000 0.336 68 F C -1.054 174.812 175.800 0.109 0.000 1.123 68 F CA -2.324 55.739 58.000 0.104 0.000 0.964 68 F CB 0.966 40.030 39.000 0.107 0.000 1.136 68 F HN 0.427 nan 8.300 nan 0.000 0.447 69 P HA -0.082 nan 4.420 nan 0.000 0.217 69 P C -0.557 176.886 177.300 0.237 0.000 1.235 69 P CA 0.571 63.816 63.100 0.240 0.000 0.726 69 P CB 0.077 31.936 31.700 0.264 0.000 0.664 70 D N -1.760 118.798 120.400 0.263 0.000 4.370 70 D HA -0.048 4.592 4.640 0.000 0.000 0.238 70 D C -1.059 175.335 176.300 0.158 0.000 1.104 70 D CA 0.744 54.878 54.000 0.224 0.000 1.101 70 D CB -1.424 39.490 40.800 0.189 0.000 0.749 70 D HN 0.613 nan 8.370 nan 0.000 0.351 71 K N 0.896 121.359 120.400 0.104 0.000 3.460 71 K HA 0.324 4.644 4.320 0.000 0.000 0.151 71 K C -2.853 173.621 176.600 -0.210 0.000 1.214 71 K CA -0.725 55.560 56.287 -0.004 0.000 0.746 71 K CB -0.938 31.610 32.500 0.079 0.000 0.933 71 K HN 0.246 nan 8.250 nan 0.000 0.424 72 P HA -0.068 nan 4.420 nan 0.000 0.270 72 P C 0.179 177.249 177.300 -0.383 0.000 1.181 72 P CA 0.406 63.112 63.100 -0.658 0.000 0.767 72 P CB 0.511 31.947 31.700 -0.440 0.000 0.799 73 I N -0.688 119.641 120.570 -0.401 0.000 3.632 73 I HA 0.098 4.268 4.170 0.000 0.000 0.246 73 I C 0.144 176.114 176.117 -0.245 0.000 1.125 73 I CA 0.591 61.700 61.300 -0.319 0.000 1.519 73 I CB -0.236 37.473 38.000 -0.484 0.000 1.555 73 I HN 0.353 nan 8.210 nan 0.000 0.452 74 T N 1.553 115.963 114.554 -0.240 0.000 0.541 74 T HA -0.087 4.263 4.350 0.000 0.000 0.774 74 T C -0.779 173.829 174.700 -0.153 0.000 0.992 74 T CA -0.095 61.908 62.100 -0.162 0.000 4.077 74 T CB -0.166 68.629 68.868 -0.122 0.000 2.303 74 T HN 0.462 nan 8.240 nan 0.000 0.398 75 E N 0.974 121.106 120.200 -0.113 0.000 2.442 75 E HA 0.678 5.028 4.350 0.000 0.000 0.271 75 E C -1.125 175.440 176.600 -0.059 0.000 1.002 75 E CA -1.395 54.950 56.400 -0.091 0.000 0.864 75 E CB 1.197 30.839 29.700 -0.098 0.000 1.573 75 E HN 0.434 nan 8.360 nan 0.000 0.456 76 K N 0.974 121.348 120.400 -0.043 0.000 2.378 76 K HA 0.505 4.825 4.320 0.000 0.000 0.252 76 K C -2.463 174.124 176.600 -0.022 0.000 0.931 76 K CA -1.668 54.601 56.287 -0.030 0.000 0.794 76 K CB 1.375 33.861 32.500 -0.025 0.000 1.181 76 K HN 0.262 nan 8.250 nan 0.000 0.425 77 P HA 0.135 nan 4.420 nan 0.000 0.330 77 P C 0.179 177.474 177.300 -0.009 0.000 1.436 77 P CA -0.192 62.900 63.100 -0.012 0.000 0.845 77 P CB 0.304 31.997 31.700 -0.011 0.000 2.027 78 L N -1.031 120.188 121.223 -0.006 0.000 3.036 78 L HA 0.459 4.799 4.340 0.000 0.000 0.237 78 L C 0.408 177.276 176.870 -0.005 0.000 1.319 78 L CA -0.521 54.316 54.840 -0.004 0.000 1.112 78 L CB -0.739 41.319 42.059 -0.002 0.000 1.480 78 L HN 0.160 nan 8.230 nan 0.000 0.506 79 A N -0.454 122.362 122.820 -0.007 0.000 2.313 79 A HA 0.682 5.002 4.320 0.000 0.000 0.323 79 A C 0.932 178.512 177.584 -0.006 0.000 1.133 79 A CA -0.520 51.513 52.037 -0.007 0.000 0.847 79 A CB 1.127 20.122 19.000 -0.008 0.000 1.308 79 A HN -0.036 nan 8.150 nan 0.000 0.475 80 V N 0.529 120.440 119.914 -0.006 0.000 2.270 80 V HA -0.030 4.090 4.120 0.000 0.000 0.196 80 V C 0.812 176.902 176.094 -0.007 0.000 0.926 80 V CA 1.866 64.163 62.300 -0.006 0.000 1.068 80 V CB -0.816 31.004 31.823 -0.005 0.000 0.681 80 V HN 1.067 nan 8.190 nan 0.000 0.475 81 R N -0.746 119.750 120.500 -0.008 0.000 3.025 81 R HA 0.179 4.519 4.340 0.000 0.000 0.235 81 R C -0.757 175.537 176.300 -0.009 0.000 1.493 81 R CA -0.338 55.757 56.100 -0.009 0.000 0.923 81 R CB -0.485 29.810 30.300 -0.008 0.000 1.467 81 R HN 0.303 nan 8.270 nan 0.000 0.395 82 M N 1.023 120.616 119.600 -0.011 0.000 2.568 82 M HA 0.147 4.627 4.480 0.000 0.000 0.226 82 M C 1.123 177.416 176.300 -0.012 0.000 1.148 82 M CA 0.864 56.158 55.300 -0.010 0.000 1.007 82 M CB -0.374 32.220 32.600 -0.010 0.000 1.651 82 M HN 0.948 nan 8.290 nan 0.000 0.488 83 G N 1.861 110.653 108.800 -0.013 0.000 2.379 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.297 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.297 83 G C 0.903 175.792 174.900 -0.018 0.000 1.004 83 G CA 1.292 46.383 45.100 -0.016 0.000 0.921 83 G HN 0.523 nan 8.290 nan 0.000 0.511 84 K N -0.446 119.942 120.400 -0.019 0.000 2.157 84 K HA 0.528 4.848 4.320 0.000 0.000 0.207 84 K C 1.328 177.912 176.600 -0.028 0.000 1.030 84 K CA 0.391 56.665 56.287 -0.021 0.000 0.965 84 K CB 0.184 32.673 32.500 -0.018 0.000 0.877 84 K HN 1.526 nan 8.250 nan 0.000 0.460 85 G N 2.200 110.982 108.800 -0.030 0.000 3.439 85 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 85 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 85 G C -0.871 174.005 174.900 -0.039 0.000 1.075 85 G CA -0.705 44.371 45.100 -0.040 0.000 0.926 85 G HN 0.008 nan 8.290 nan 0.000 0.485 86 K N 1.129 121.505 120.400 -0.039 0.000 2.706 86 K HA 0.578 4.898 4.320 0.000 0.000 0.290 86 K C 1.944 178.519 176.600 -0.041 0.000 1.063 86 K CA 0.552 56.818 56.287 -0.034 0.000 0.967 86 K CB -0.306 32.176 32.500 -0.031 0.000 1.157 86 K HN 1.094 nan 8.250 nan 0.000 0.476 87 G N -0.295 108.485 108.800 -0.034 0.000 2.661 87 G HA2 -0.107 3.853 3.960 0.000 0.000 0.272 87 G HA3 -0.107 3.853 3.960 0.000 0.000 0.272 87 G C -0.024 174.842 174.900 -0.056 0.000 1.296 87 G CA 0.112 45.193 45.100 -0.032 0.000 0.998 87 G HN 0.672 nan 8.290 nan 0.000 0.553 88 N N -1.715 116.954 118.700 -0.052 0.000 2.426 88 N HA 0.086 4.826 4.740 0.000 0.000 0.205 88 N C 1.232 176.711 175.510 -0.050 0.000 1.040 88 N CA 0.304 53.285 53.050 -0.114 0.000 0.990 88 N CB 0.063 38.418 38.487 -0.220 0.000 1.215 88 N HN 0.398 nan 8.380 nan 0.000 0.491 89 V N 1.202 121.174 119.914 0.096 0.000 2.305 89 V HA -0.346 3.774 4.120 0.000 0.000 0.118 89 V C 1.094 177.260 176.094 0.120 0.000 0.453 89 V CA 2.257 64.634 62.300 0.129 0.000 1.312 89 V CB -1.096 30.752 31.823 0.040 0.000 1.544 89 V HN 0.597 nan 8.190 nan 0.000 0.972 90 E N -1.201 119.063 120.200 0.106 0.000 2.538 90 E HA 0.212 4.562 4.350 0.000 0.000 0.188 90 E C -0.124 176.592 176.600 0.193 0.000 1.014 90 E CA 0.190 56.581 56.400 -0.017 0.000 1.140 90 E CB 0.599 30.052 29.700 -0.412 0.000 1.262 90 E HN 0.625 nan 8.360 nan 0.000 0.488 91 Y N -0.467 119.754 120.300 -0.132 0.000 2.823 91 Y HA -0.170 4.380 4.550 0.000 0.000 0.067 91 Y C -1.427 174.604 175.900 0.218 0.000 1.990 91 Y CA 0.392 58.508 58.100 0.025 0.000 1.150 91 Y CB -1.026 37.469 38.460 0.058 0.000 1.811 91 Y HN 0.285 nan 8.280 nan 0.000 0.302 92 W N 4.779 126.141 121.300 0.103 0.000 2.298 92 W HA 0.581 5.242 4.660 -0.000 0.000 0.327 92 W C -0.233 176.328 176.519 0.070 0.000 0.988 92 W CA -1.388 56.002 57.345 0.076 0.000 1.448 92 W CB 0.550 30.033 29.460 0.039 0.000 1.243 92 W HN 0.348 nan 8.180 nan 0.000 0.388 93 V N 2.204 122.283 119.914 0.276 0.000 2.788 93 V HA 0.531 4.651 4.120 0.000 0.000 0.307 93 V C 0.509 176.675 176.094 0.121 0.000 1.069 93 V CA -0.682 61.724 62.300 0.177 0.000 1.173 93 V CB 0.162 32.063 31.823 0.130 0.000 0.925 93 V HN 0.537 nan 8.190 nan 0.000 0.492 94 A N 6.650 129.529 122.820 0.099 0.000 2.362 94 A HA 0.687 5.007 4.320 0.000 0.000 0.276 94 A C -0.240 177.362 177.584 0.031 0.000 1.153 94 A CA -0.513 51.563 52.037 0.065 0.000 0.813 94 A CB -0.128 18.910 19.000 0.064 0.000 1.081 94 A HN 1.043 nan 8.150 nan 0.000 0.507 95 L N 4.904 126.133 121.223 0.009 0.000 2.457 95 L HA 0.249 4.589 4.340 0.000 0.000 0.266 95 L C 0.666 177.527 176.870 -0.015 0.000 0.979 95 L CA -0.397 54.437 54.840 -0.011 0.000 0.857 95 L CB 1.596 43.642 42.059 -0.021 0.000 1.213 95 L HN 0.868 nan 8.230 nan 0.000 0.418 96 I N 2.260 122.822 120.570 -0.013 0.000 2.405 96 I HA -0.007 4.163 4.170 0.000 0.000 0.236 96 I C 0.485 176.590 176.117 -0.019 0.000 1.071 96 I CA 1.636 62.928 61.300 -0.013 0.000 1.398 96 I CB 0.523 38.517 38.000 -0.009 0.000 1.162 96 I HN 0.831 nan 8.210 nan 0.000 0.432 97 Q N -0.417 119.369 119.800 -0.024 0.000 1.888 97 Q HA 0.133 4.473 4.340 0.000 0.000 0.197 97 Q C -2.068 173.910 176.000 -0.037 0.000 0.822 97 Q CA -0.625 55.161 55.803 -0.028 0.000 0.909 97 Q CB 0.941 29.663 28.738 -0.027 0.000 1.268 97 Q HN 0.347 nan 8.270 nan 0.000 0.388 98 P HA -0.060 nan 4.420 nan 0.000 0.198 98 P C 0.478 177.741 177.300 -0.061 0.000 1.043 98 P CA 1.505 64.574 63.100 -0.053 0.000 0.892 98 P CB 0.152 31.815 31.700 -0.062 0.000 0.701 99 G N -0.187 108.572 108.800 -0.068 0.000 3.160 99 G HA2 0.333 4.293 3.960 0.000 0.000 0.573 99 G HA3 0.333 4.293 3.960 0.000 0.000 0.573 99 G C -1.622 173.225 174.900 -0.088 0.000 1.286 99 G CA -0.521 44.538 45.100 -0.068 0.000 1.151 99 G HN 0.615 nan 8.290 nan 0.000 0.555 100 K N -0.597 119.755 120.400 -0.079 0.000 2.616 100 K HA 0.834 5.154 4.320 0.000 0.000 0.255 100 K C -0.389 176.175 176.600 -0.060 0.000 0.995 100 K CA -0.509 55.710 56.287 -0.113 0.000 0.860 100 K CB 1.617 34.006 32.500 -0.185 0.000 1.264 100 K HN 2.014 nan 8.250 nan 0.000 0.451 101 V N -1.032 118.862 119.914 -0.033 0.000 3.106 101 V HA 0.759 4.879 4.120 0.000 0.000 0.280 101 V C -2.078 174.079 176.094 0.105 0.000 1.525 101 V CA -0.876 61.467 62.300 0.071 0.000 0.999 101 V CB 1.697 33.635 31.823 0.192 0.000 1.186 101 V HN 0.496 nan 8.190 nan 0.000 0.448 102 L N 3.670 124.986 121.223 0.155 0.000 2.464 102 L HA 0.610 4.950 4.340 0.000 0.000 0.266 102 L C -1.144 175.880 176.870 0.257 0.000 0.965 102 L CA -0.273 54.689 54.840 0.204 0.000 0.833 102 L CB 2.163 44.301 42.059 0.132 0.000 1.296 102 L HN 0.865 nan 8.230 nan 0.000 0.405 103 Y N 1.663 122.081 120.300 0.196 0.000 2.562 103 Y HA 0.385 4.935 4.550 -0.000 0.000 0.363 103 Y C 0.050 176.028 175.900 0.129 0.000 0.991 103 Y CA -0.793 57.383 58.100 0.127 0.000 1.121 103 Y CB 0.624 39.107 38.460 0.037 0.000 1.159 103 Y HN 0.553 nan 8.280 nan 0.000 0.651 104 E N 4.339 124.627 120.200 0.148 0.000 2.351 104 E HA 0.034 4.384 4.350 0.000 0.000 0.241 104 E C -0.275 176.404 176.600 0.131 0.000 1.243 104 E CA 0.661 57.150 56.400 0.148 0.000 0.963 104 E CB -0.203 29.564 29.700 0.111 0.000 1.042 104 E HN 0.503 nan 8.360 nan 0.000 0.468 105 M N 1.822 121.539 119.600 0.195 0.000 2.564 105 M HA 0.046 4.526 4.480 0.000 0.000 0.278 105 M C -2.001 174.403 176.300 0.172 0.000 0.975 105 M CA -0.763 54.643 55.300 0.176 0.000 0.850 105 M CB 1.247 33.976 32.600 0.216 0.000 1.845 105 M HN 0.275 nan 8.290 nan 0.000 0.561 106 D N 2.881 123.348 120.400 0.112 0.000 2.390 106 D HA 0.696 5.336 4.640 0.000 0.000 0.249 106 D C 0.496 176.830 176.300 0.057 0.000 1.144 106 D CA 0.668 54.716 54.000 0.080 0.000 0.880 106 D CB 1.277 42.106 40.800 0.049 0.000 1.182 106 D HN 0.984 nan 8.370 nan 0.000 0.451 107 G N -0.102 108.718 108.800 0.034 0.000 2.356 107 G HA2 0.260 4.220 3.960 0.000 0.000 0.281 107 G HA3 0.260 4.220 3.960 0.000 0.000 0.281 107 G C 0.167 175.040 174.900 -0.044 0.000 1.246 107 G CA -0.421 44.670 45.100 -0.016 0.000 0.889 107 G HN 0.864 nan 8.290 nan 0.000 0.486 108 V N -1.981 117.871 119.914 -0.103 0.000 3.650 108 V HA 0.304 4.424 4.120 0.000 0.000 0.271 108 V C -0.347 175.609 176.094 -0.229 0.000 1.281 108 V CA 0.700 62.934 62.300 -0.109 0.000 1.120 108 V CB -0.424 31.346 31.823 -0.090 0.000 0.856 108 V HN 0.451 nan 8.190 nan 0.000 0.443 109 P HA -0.381 nan 4.420 nan 0.000 0.233 109 P C 1.477 178.243 177.300 -0.890 0.000 1.027 109 P CA 2.990 65.532 63.100 -0.931 0.000 1.002 109 P CB -0.124 30.787 31.700 -1.314 0.000 0.665 110 E N -0.610 119.319 120.200 -0.452 0.000 2.045 110 E HA -0.271 4.079 4.350 0.000 0.000 0.212 110 E C 1.802 178.348 176.600 -0.090 0.000 1.039 110 E CA 1.744 58.140 56.400 -0.007 0.000 0.860 110 E CB -0.871 28.922 29.700 0.155 0.000 0.776 110 E HN 0.472 nan 8.360 nan 0.000 0.467 111 E N 0.141 120.286 120.200 -0.091 0.000 2.401 111 E HA -0.155 4.195 4.350 0.000 0.000 0.199 111 E C 1.787 178.327 176.600 -0.100 0.000 1.023 111 E CA 0.440 56.800 56.400 -0.067 0.000 0.859 111 E CB 0.061 29.729 29.700 -0.054 0.000 0.780 111 E HN 0.122 nan 8.360 nan 0.000 0.523 112 L N -0.269 120.827 121.223 -0.211 0.000 2.130 112 L HA 0.041 4.381 4.340 0.000 0.000 0.200 112 L C 2.225 178.991 176.870 -0.174 0.000 1.075 112 L CA 1.550 56.245 54.840 -0.242 0.000 0.768 112 L CB -0.784 41.001 42.059 -0.458 0.000 0.933 112 L HN 0.045 nan 8.230 nan 0.000 0.451 113 A N -0.887 121.795 122.820 -0.230 0.000 1.929 113 A HA -0.091 4.229 4.320 0.000 0.000 0.216 113 A C 2.264 179.901 177.584 0.089 0.000 1.176 113 A CA 0.804 52.812 52.037 -0.047 0.000 0.628 113 A CB -0.320 18.675 19.000 -0.009 0.000 0.816 113 A HN 0.176 nan 8.150 nan 0.000 0.444 114 R N -0.050 120.502 120.500 0.086 0.000 2.241 114 R HA -0.105 4.236 4.340 0.000 0.000 0.224 114 R C 1.651 178.124 176.300 0.288 0.000 1.101 114 R CA 1.292 57.506 56.100 0.191 0.000 0.995 114 R CB -0.489 29.841 30.300 0.049 0.000 0.870 114 R HN 0.638 nan 8.270 nan 0.000 0.463 115 E N 0.412 120.691 120.200 0.131 0.000 2.268 115 E HA -0.036 4.314 4.350 0.000 0.000 0.195 115 E C 1.219 177.870 176.600 0.084 0.000 0.995 115 E CA 1.218 57.675 56.400 0.094 0.000 0.836 115 E CB 0.078 29.797 29.700 0.032 0.000 0.763 115 E HN 0.269 nan 8.360 nan 0.000 0.491 116 A N -0.730 122.155 122.820 0.109 0.000 2.288 116 A HA 0.141 4.461 4.320 0.000 0.000 0.216 116 A C 1.690 179.316 177.584 0.070 0.000 1.199 116 A CA 0.199 52.278 52.037 0.070 0.000 0.891 116 A CB -0.686 18.361 19.000 0.078 0.000 0.923 116 A HN 0.406 nan 8.150 nan 0.000 0.500 117 F N 1.351 121.314 119.950 0.022 0.000 2.171 117 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 117 F C 1.715 177.520 175.800 0.009 0.000 1.090 117 F CA 2.031 60.043 58.000 0.020 0.000 1.293 117 F CB -0.255 38.761 39.000 0.025 0.000 1.013 117 F HN 0.078 nan 8.300 nan 0.000 0.486 118 K N 0.893 120.580 120.400 -1.189 0.000 2.211 118 K HA -0.099 4.221 4.320 0.000 0.000 0.204 118 K C 1.738 178.064 176.600 -0.457 0.000 1.047 118 K CA 1.297 56.947 56.287 -1.063 0.000 0.935 118 K CB -0.531 31.585 32.500 -0.641 0.000 0.728 118 K HN 0.386 nan 8.250 nan 0.000 0.452 119 L N 0.147 121.208 121.223 -0.269 0.000 2.109 119 L HA 0.131 4.471 4.340 0.000 0.000 0.207 119 L C 1.318 178.122 176.870 -0.111 0.000 1.086 119 L CA 1.081 55.839 54.840 -0.136 0.000 0.760 119 L CB -1.918 40.102 42.059 -0.065 0.000 0.910 119 L HN 0.188 nan 8.230 nan 0.000 0.437 120 A N -0.178 122.581 122.820 -0.101 0.000 2.454 120 A HA 0.244 4.564 4.320 0.000 0.000 0.256 120 A C 1.637 179.177 177.584 -0.075 0.000 1.132 120 A CA 0.795 52.805 52.037 -0.046 0.000 0.810 120 A CB 0.054 19.074 19.000 0.032 0.000 1.083 120 A HN 0.331 nan 8.150 nan 0.000 0.516 121 A N -0.791 121.993 122.820 -0.060 0.000 1.975 121 A HA 0.520 4.840 4.320 0.000 0.000 0.215 121 A C 1.190 178.739 177.584 -0.058 0.000 1.170 121 A CA 1.860 53.844 52.037 -0.088 0.000 0.656 121 A CB -0.515 18.405 19.000 -0.133 0.000 0.821 121 A HN 2.165 nan 8.150 nan 0.000 0.449 122 A N -1.146 121.669 122.820 -0.008 0.000 2.535 122 A HA 0.613 4.933 4.320 0.000 0.000 0.296 122 A C -0.452 177.206 177.584 0.124 0.000 1.248 122 A CA -0.512 51.544 52.037 0.031 0.000 0.686 122 A CB 0.271 19.272 19.000 0.002 0.000 1.315 122 A HN 0.162 nan 8.150 nan 0.000 0.460 123 K N -0.047 120.425 120.400 0.120 0.000 2.319 123 K HA 0.543 4.863 4.320 0.000 0.000 0.265 123 K C -1.050 175.595 176.600 0.075 0.000 1.000 123 K CA 0.090 56.462 56.287 0.141 0.000 0.943 123 K CB 0.145 32.686 32.500 0.069 0.000 0.950 123 K HN 0.828 nan 8.250 nan 0.000 0.485 124 L N 1.365 122.605 121.223 0.028 0.000 2.830 124 L HA 0.433 4.773 4.340 0.000 0.000 0.259 124 L C -2.944 173.882 176.870 -0.073 0.000 0.943 124 L CA -1.938 52.900 54.840 -0.005 0.000 0.997 124 L CB 1.545 43.634 42.059 0.050 0.000 1.427 124 L HN 0.464 nan 8.230 nan 0.000 0.456 125 P HA 0.324 nan 4.420 nan 0.000 0.285 125 P C 0.522 177.766 177.300 -0.093 0.000 1.282 125 P CA -0.216 62.823 63.100 -0.101 0.000 0.778 125 P CB 0.785 32.433 31.700 -0.087 0.000 1.222 126 I N -4.152 116.349 120.570 -0.115 0.000 4.728 126 I HA 0.353 4.523 4.170 0.000 0.000 0.233 126 I C -0.532 175.410 176.117 -0.292 0.000 1.004 126 I CA -0.355 60.830 61.300 -0.192 0.000 1.677 126 I CB -0.554 37.353 38.000 -0.155 0.000 1.509 126 I HN -0.005 nan 8.210 nan 0.000 0.463 127 K N 2.528 122.757 120.400 -0.286 0.000 7.265 127 K HA -0.103 4.217 4.320 0.000 0.000 0.656 127 K C -0.549 175.840 176.600 -0.351 0.000 2.578 127 K CA 1.136 57.276 56.287 -0.245 0.000 1.945 127 K CB -1.626 30.772 32.500 -0.171 0.000 2.193 127 K HN 0.934 nan 8.250 nan 0.000 0.248 128 T N -0.689 113.715 114.554 -0.251 0.000 3.186 128 T HA 0.400 4.750 4.350 0.000 0.000 0.320 128 T C -0.416 174.232 174.700 -0.087 0.000 0.955 128 T CA -0.727 61.246 62.100 -0.213 0.000 1.030 128 T CB 1.327 70.059 68.868 -0.226 0.000 1.013 128 T HN 0.305 nan 8.240 nan 0.000 0.454 129 T N 4.882 119.342 114.554 -0.157 0.000 2.794 129 T HA 0.285 4.635 4.350 0.000 0.000 0.304 129 T C 1.266 175.796 174.700 -0.283 0.000 0.973 129 T CA -0.678 61.230 62.100 -0.319 0.000 0.972 129 T CB -0.480 68.208 68.868 -0.299 0.000 0.952 129 T HN 0.623 nan 8.240 nan 0.000 0.509 130 F N 2.927 122.875 119.950 -0.004 0.000 2.236 130 F HA -0.037 4.490 4.527 0.000 0.000 0.302 130 F C 1.303 177.118 175.800 0.024 0.000 1.073 130 F CA 0.711 58.727 58.000 0.027 0.000 1.336 130 F CB -1.183 37.838 39.000 0.034 0.000 1.040 130 F HN 0.406 nan 8.300 nan 0.000 0.507 131 V N -3.807 115.878 119.914 -0.381 0.000 5.886 131 V HA 0.560 4.680 4.120 0.000 0.000 0.121 131 V C 0.780 176.760 176.094 -0.191 0.000 1.034 131 V CA 0.476 62.667 62.300 -0.182 0.000 1.307 131 V CB 0.707 32.496 31.823 -0.056 0.000 2.430 131 V HN 0.081 nan 8.190 nan 0.000 0.319 132 T N -2.239 112.206 114.554 -0.182 0.000 3.270 132 T HA 0.147 4.497 4.350 0.000 0.000 0.279 132 T C 1.164 175.795 174.700 -0.114 0.000 0.857 132 T CA 0.135 62.152 62.100 -0.138 0.000 0.849 132 T CB -0.049 68.760 68.868 -0.098 0.000 1.241 132 T HN 0.415 nan 8.240 nan 0.000 0.663 133 K N 2.336 122.675 120.400 -0.103 0.000 2.585 133 K HA -0.051 4.269 4.320 0.000 0.000 0.194 133 K C 2.050 178.602 176.600 -0.080 0.000 1.037 133 K CA 1.321 57.564 56.287 -0.074 0.000 0.964 133 K CB -0.516 31.952 32.500 -0.053 0.000 0.787 133 K HN 0.725 nan 8.250 nan 0.000 0.488 134 T N -1.818 112.674 114.554 -0.104 0.000 2.622 134 T HA -0.133 4.217 4.350 0.000 0.000 0.266 134 T C 1.136 175.791 174.700 -0.074 0.000 1.047 134 T CA 1.361 63.406 62.100 -0.093 0.000 1.159 134 T CB -0.567 68.235 68.868 -0.110 0.000 0.863 134 T HN -0.038 nan 8.240 nan 0.000 0.422 135 V N 0.552 120.420 119.914 -0.077 0.000 2.448 135 V HA 0.712 4.832 4.120 0.000 0.000 0.295 135 V C 0.036 176.095 176.094 -0.059 0.000 1.025 135 V CA -1.566 60.696 62.300 -0.064 0.000 0.859 135 V CB 1.003 32.785 31.823 -0.068 0.000 0.988 135 V HN 0.427 nan 8.190 nan 0.000 0.431 136 M N 0.000 119.572 119.600 -0.046 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 136 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411