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 2j8n_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASIRDAGVAD LPGILAIYND AVGNTTAIWN ETPVDLANRQ AWFDARARQG DATA SEQUENCE YPILVASDAA GEVLGYASYG DWRPFEGFRG TVEHSVYVRD DQRGKGLGVQ DATA SEQUENCE LLQALIERAR AQGLHVMVAA IESGNAASIG LHRRLGFEIS GQMPQVGQKF DATA SEQUENCE GRWLDLTFMQ LNLDPTRSAP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.604 177.584 0.034 0.000 1.274 3 A CA 0.000 52.056 52.037 0.032 0.000 0.836 3 A CB 0.000 19.021 19.000 0.034 0.000 0.831 4 S N 1.429 117.152 115.700 0.040 0.000 2.472 4 S HA 0.735 5.207 4.470 0.002 0.000 0.303 4 S C -0.417 174.215 174.600 0.052 0.000 1.099 4 S CA -0.593 57.632 58.200 0.041 0.000 1.077 4 S CB 0.283 63.507 63.200 0.039 0.000 1.031 4 S HN 0.555 nan 8.310 nan 0.000 0.487 5 I N 5.554 126.155 120.570 0.052 0.000 2.359 5 I HA 0.580 4.752 4.170 0.002 0.000 0.294 5 I C 0.329 176.484 176.117 0.063 0.000 0.987 5 I CA -0.418 60.919 61.300 0.063 0.000 1.225 5 I CB 1.194 39.229 38.000 0.058 0.000 1.366 5 I HN 0.821 nan 8.210 nan 0.000 0.466 6 R N 2.552 123.098 120.500 0.076 0.000 2.728 6 R HA 0.503 4.844 4.340 0.002 0.000 0.274 6 R C -1.597 174.755 176.300 0.087 0.000 1.030 6 R CA -0.949 55.194 56.100 0.072 0.000 0.876 6 R CB 0.921 31.259 30.300 0.063 0.000 1.259 6 R HN 0.289 nan 8.270 nan 0.000 0.468 7 D N 0.666 121.112 120.400 0.076 0.000 2.414 7 D HA 0.344 4.985 4.640 0.002 0.000 0.242 7 D C -0.140 176.229 176.300 0.116 0.000 1.129 7 D CA 0.582 54.632 54.000 0.082 0.000 0.885 7 D CB 1.140 41.974 40.800 0.056 0.000 1.198 7 D HN 0.657 nan 8.370 nan 0.000 0.437 8 A N 1.593 124.508 122.820 0.159 0.000 2.371 8 A HA 0.604 4.925 4.320 0.002 0.000 0.257 8 A C 0.569 178.333 177.584 0.301 0.000 1.089 8 A CA -0.074 52.101 52.037 0.231 0.000 0.794 8 A CB 0.621 19.811 19.000 0.317 0.000 1.029 8 A HN 0.554 nan 8.150 nan 0.000 0.488 9 G N -0.752 108.149 108.800 0.168 0.000 2.644 9 G HA2 0.456 4.417 3.960 0.002 0.000 0.307 9 G HA3 0.456 4.417 3.960 0.002 0.000 0.307 9 G C 0.528 175.303 174.900 -0.208 0.000 1.250 9 G CA -0.180 44.964 45.100 0.074 0.000 0.996 9 G HN 0.661 nan 8.290 nan 0.000 0.489 10 V N 0.886 120.589 119.914 -0.352 0.000 2.720 10 V HA -0.136 3.986 4.120 0.002 0.000 0.256 10 V C 3.030 178.968 176.094 -0.261 0.000 1.082 10 V CA 2.312 64.315 62.300 -0.495 0.000 1.101 10 V CB -0.640 30.962 31.823 -0.368 0.000 0.693 10 V HN 0.821 nan 8.190 nan 0.000 0.479 11 A N -0.192 122.539 122.820 -0.147 0.000 2.015 11 A HA -0.194 4.127 4.320 0.002 0.000 0.219 11 A C 1.943 179.485 177.584 -0.071 0.000 1.163 11 A CA 1.639 53.624 52.037 -0.087 0.000 0.646 11 A CB -0.376 18.596 19.000 -0.047 0.000 0.806 11 A HN 0.549 nan 8.150 nan 0.000 0.448 12 D N 0.101 120.460 120.400 -0.068 0.000 2.317 12 D HA -0.029 4.613 4.640 0.002 0.000 0.211 12 D C 1.819 178.089 176.300 -0.050 0.000 0.966 12 D CA 0.415 54.398 54.000 -0.028 0.000 0.876 12 D CB -0.170 40.645 40.800 0.025 0.000 0.927 12 D HN 0.453 nan 8.370 nan 0.000 0.519 13 L N 0.827 121.985 121.223 -0.108 0.000 2.081 13 L HA -0.167 4.175 4.340 0.002 0.000 0.212 13 L C -0.408 176.419 176.870 -0.072 0.000 1.080 13 L CA 1.431 56.212 54.840 -0.098 0.000 0.754 13 L CB -1.604 40.364 42.059 -0.152 0.000 0.893 13 L HN 0.043 nan 8.230 nan 0.000 0.433 14 P HA -0.108 nan 4.420 nan 0.000 0.216 14 P C 1.633 178.920 177.300 -0.022 0.000 1.153 14 P CA 1.605 64.682 63.100 -0.039 0.000 0.844 14 P CB -0.144 31.537 31.700 -0.031 0.000 0.787 15 G N -0.245 108.548 108.800 -0.011 0.000 2.422 15 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 15 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 15 G C 1.518 176.432 174.900 0.023 0.000 1.146 15 G CA 0.487 45.597 45.100 0.017 0.000 0.769 15 G HN 0.227 nan 8.290 nan 0.000 0.547 16 I N -0.053 120.496 120.570 -0.036 0.000 2.394 16 I HA -0.082 4.090 4.170 0.002 0.000 0.251 16 I C 2.524 178.586 176.117 -0.092 0.000 1.136 16 I CA 0.368 61.583 61.300 -0.143 0.000 1.425 16 I CB -0.102 37.683 38.000 -0.359 0.000 1.079 16 I HN 0.167 nan 8.210 nan 0.000 0.425 17 L N 1.252 122.431 121.223 -0.074 0.000 2.056 17 L HA -0.121 4.221 4.340 0.002 0.000 0.207 17 L C 2.586 179.477 176.870 0.036 0.000 1.078 17 L CA 2.071 56.884 54.840 -0.046 0.000 0.749 17 L CB -0.769 41.258 42.059 -0.054 0.000 0.901 17 L HN 0.167 nan 8.230 nan 0.000 0.433 18 A N -0.087 122.752 122.820 0.032 0.000 1.883 18 A HA -0.215 4.106 4.320 0.002 0.000 0.217 18 A C 2.280 179.902 177.584 0.064 0.000 1.186 18 A CA 2.288 54.351 52.037 0.043 0.000 0.624 18 A CB -0.929 18.093 19.000 0.036 0.000 0.822 18 A HN 0.511 nan 8.150 nan 0.000 0.444 19 I N -2.217 118.412 120.570 0.099 0.000 2.179 19 I HA -0.269 3.902 4.170 0.002 0.000 0.242 19 I C 2.492 178.648 176.117 0.065 0.000 1.088 19 I CA 1.926 63.297 61.300 0.120 0.000 1.357 19 I CB -0.513 37.633 38.000 0.243 0.000 1.051 19 I HN 0.547 nan 8.210 nan 0.000 0.409 20 Y N 2.249 122.518 120.300 -0.052 0.000 2.097 20 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 20 Y C 2.449 178.261 175.900 -0.146 0.000 1.152 20 Y CA 1.897 59.880 58.100 -0.194 0.000 1.136 20 Y CB -0.294 38.024 38.460 -0.235 0.000 0.975 20 Y HN 0.177 nan 8.280 nan 0.000 0.498 21 N N 0.394 119.156 118.700 0.103 0.000 2.289 21 N HA -0.167 4.574 4.740 0.002 0.000 0.184 21 N C 1.377 176.856 175.510 -0.052 0.000 1.016 21 N CA 1.507 54.575 53.050 0.030 0.000 0.872 21 N CB -0.488 38.045 38.487 0.077 0.000 0.973 21 N HN 0.543 nan 8.380 nan 0.000 0.433 22 D N 0.608 120.982 120.400 -0.042 0.000 2.103 22 D HA 0.043 4.684 4.640 0.002 0.000 0.199 22 D C 1.772 178.031 176.300 -0.067 0.000 0.978 22 D CA 1.149 55.129 54.000 -0.034 0.000 0.829 22 D CB -0.143 40.653 40.800 -0.007 0.000 0.981 22 D HN 0.144 nan 8.370 nan 0.000 0.464 23 A N 0.039 122.785 122.820 -0.123 0.000 1.978 23 A HA -0.124 4.198 4.320 0.002 0.000 0.220 23 A C 2.520 179.992 177.584 -0.188 0.000 1.170 23 A CA 1.574 53.528 52.037 -0.139 0.000 0.636 23 A CB -0.770 18.115 19.000 -0.192 0.000 0.810 23 A HN 0.231 nan 8.150 nan 0.000 0.448 24 V N -0.594 119.151 119.914 -0.281 0.000 2.358 24 V HA -0.133 3.988 4.120 0.002 0.000 0.246 24 V C 2.692 178.717 176.094 -0.114 0.000 1.047 24 V CA 2.054 64.199 62.300 -0.259 0.000 1.035 24 V CB -1.023 30.630 31.823 -0.283 0.000 0.658 24 V HN 0.614 nan 8.190 nan 0.000 0.452 25 G N -0.563 108.213 108.800 -0.040 0.000 2.539 25 G HA2 -0.097 3.864 3.960 0.002 0.000 0.215 25 G HA3 -0.097 3.864 3.960 0.002 0.000 0.215 25 G C 1.098 176.098 174.900 0.167 0.000 1.141 25 G CA 0.355 45.489 45.100 0.057 0.000 0.806 25 G HN 0.540 nan 8.290 nan 0.000 0.533 26 N N -0.107 118.657 118.700 0.107 0.000 2.171 26 N HA 0.120 4.861 4.740 0.002 0.000 0.212 26 N C 0.537 176.105 175.510 0.097 0.000 1.184 26 N CA 0.623 53.720 53.050 0.078 0.000 0.888 26 N CB 1.229 39.712 38.487 -0.007 0.000 1.038 26 N HN 0.452 nan 8.380 nan 0.000 0.517 27 T N -2.873 111.768 114.554 0.146 0.000 2.716 27 T HA 0.408 4.759 4.350 0.002 0.000 0.286 27 T C 0.415 175.126 174.700 0.018 0.000 1.052 27 T CA -0.475 61.673 62.100 0.080 0.000 1.024 27 T CB 1.616 70.481 68.868 -0.004 0.000 1.349 27 T HN -0.033 nan 8.240 nan 0.000 0.525 28 T N -2.359 112.127 114.554 -0.114 0.000 3.228 28 T HA 0.555 4.906 4.350 0.002 0.000 0.278 28 T C 1.604 176.040 174.700 -0.441 0.000 1.014 28 T CA 0.160 62.025 62.100 -0.393 0.000 0.904 28 T CB -0.153 68.469 68.868 -0.410 0.000 1.110 28 T HN 0.861 nan 8.240 nan 0.000 0.541 29 A N 1.371 124.078 122.820 -0.189 0.000 2.067 29 A HA 0.487 4.809 4.320 0.002 0.000 0.217 29 A C 0.814 178.444 177.584 0.077 0.000 1.156 29 A CA 0.331 52.352 52.037 -0.026 0.000 0.683 29 A CB -0.217 18.842 19.000 0.097 0.000 0.808 29 A HN 0.671 nan 8.150 nan 0.000 0.455 30 I N -2.025 118.497 120.570 -0.080 0.000 2.533 30 I HA 0.222 4.393 4.170 0.002 0.000 0.290 30 I C -0.993 175.056 176.117 -0.112 0.000 1.056 30 I CA -0.701 60.612 61.300 0.021 0.000 1.057 30 I CB 1.892 39.779 38.000 -0.188 0.000 1.240 30 I HN 0.296 nan 8.210 nan 0.000 0.423 31 W N 4.538 125.797 121.300 -0.068 0.000 3.221 31 W HA 0.283 4.944 4.660 0.002 0.000 0.436 31 W C 0.112 176.574 176.519 -0.095 0.000 0.913 31 W CA -0.357 56.935 57.345 -0.088 0.000 2.004 31 W CB -0.512 28.920 29.460 -0.047 0.000 1.007 31 W HN 0.296 nan 8.180 nan 0.000 0.838 32 N N 0.291 119.000 118.700 0.014 0.000 2.240 32 N HA 0.205 4.946 4.740 0.002 0.000 0.302 32 N C 0.438 175.876 175.510 -0.120 0.000 1.106 32 N CA -0.501 52.540 53.050 -0.016 0.000 0.778 32 N CB 1.876 40.380 38.487 0.029 0.000 1.431 32 N HN 0.194 nan 8.380 nan 0.000 0.479 33 E N -0.392 119.744 120.200 -0.107 0.000 2.489 33 E HA 0.115 4.466 4.350 0.002 0.000 0.204 33 E C -0.386 176.176 176.600 -0.063 0.000 1.006 33 E CA 0.323 56.640 56.400 -0.138 0.000 0.936 33 E CB 0.638 30.245 29.700 -0.156 0.000 1.002 33 E HN 0.398 nan 8.360 nan 0.000 0.488 34 T N 4.032 118.570 114.554 -0.026 0.000 2.767 34 T HA 0.251 4.602 4.350 0.002 0.000 0.288 34 T C -2.192 172.531 174.700 0.039 0.000 0.963 34 T CA -1.384 60.720 62.100 0.007 0.000 1.019 34 T CB 1.469 70.348 68.868 0.019 0.000 0.923 34 T HN 0.006 nan 8.240 nan 0.000 0.468 35 P HA 0.445 nan 4.420 nan 0.000 0.276 35 P C -0.637 176.713 177.300 0.083 0.000 1.252 35 P CA -0.504 62.643 63.100 0.078 0.000 0.802 35 P CB 0.845 32.572 31.700 0.045 0.000 1.035 36 V N -2.251 117.719 119.914 0.093 0.000 3.113 36 V HA 0.651 4.772 4.120 0.002 0.000 0.316 36 V C -0.429 175.656 176.094 -0.015 0.000 1.125 36 V CA -0.965 61.343 62.300 0.013 0.000 1.026 36 V CB 1.621 33.401 31.823 -0.072 0.000 1.080 36 V HN 0.608 nan 8.190 nan 0.000 0.444 37 D N 0.495 120.877 120.400 -0.031 0.000 2.487 37 D HA 0.335 4.976 4.640 0.002 0.000 0.262 37 D C 0.794 177.066 176.300 -0.047 0.000 1.130 37 D CA -0.768 53.215 54.000 -0.029 0.000 1.038 37 D CB 1.071 41.861 40.800 -0.016 0.000 1.142 37 D HN 0.516 nan 8.370 nan 0.000 0.575 38 L N 0.256 121.457 121.223 -0.037 0.000 2.131 38 L HA 0.004 4.345 4.340 0.002 0.000 0.210 38 L C 2.114 178.967 176.870 -0.028 0.000 1.092 38 L CA 2.145 56.960 54.840 -0.041 0.000 0.759 38 L CB -1.083 40.954 42.059 -0.037 0.000 0.903 38 L HN 0.591 nan 8.230 nan 0.000 0.435 39 A N -0.360 122.449 122.820 -0.018 0.000 1.877 39 A HA -0.274 4.047 4.320 0.002 0.000 0.216 39 A C 2.275 179.866 177.584 0.013 0.000 1.186 39 A CA 1.832 53.868 52.037 -0.003 0.000 0.620 39 A CB -0.991 18.009 19.000 -0.001 0.000 0.822 39 A HN 0.644 nan 8.150 nan 0.000 0.443 40 N N -0.351 118.346 118.700 -0.005 0.000 2.104 40 N HA -0.187 4.554 4.740 0.002 0.000 0.190 40 N C 1.675 177.201 175.510 0.027 0.000 1.024 40 N CA 1.273 54.321 53.050 -0.004 0.000 0.853 40 N CB -0.249 38.206 38.487 -0.053 0.000 1.008 40 N HN 0.258 nan 8.380 nan 0.000 0.424 41 R N 0.529 121.022 120.500 -0.011 0.000 2.193 41 R HA -0.022 4.319 4.340 0.002 0.000 0.213 41 R C 1.945 178.402 176.300 0.261 0.000 1.055 41 R CA 0.486 56.636 56.100 0.083 0.000 0.995 41 R CB -0.490 29.769 30.300 -0.069 0.000 0.893 41 R HN 0.439 nan 8.270 nan 0.000 0.459 42 Q N 0.634 120.509 119.800 0.125 0.000 2.096 42 Q HA 0.080 4.421 4.340 0.002 0.000 0.197 42 Q C 1.837 177.935 176.000 0.163 0.000 0.964 42 Q CA 1.744 57.608 55.803 0.102 0.000 0.838 42 Q CB -0.197 28.550 28.738 0.015 0.000 0.906 42 Q HN 0.210 nan 8.270 nan 0.000 0.444 43 A N -0.386 122.517 122.820 0.138 0.000 1.933 43 A HA -0.161 4.161 4.320 0.002 0.000 0.218 43 A C 1.916 179.594 177.584 0.156 0.000 1.175 43 A CA 1.404 53.513 52.037 0.121 0.000 0.628 43 A CB -1.284 17.773 19.000 0.095 0.000 0.814 43 A HN 0.735 nan 8.150 nan 0.000 0.444 44 W N -0.322 121.001 121.300 0.037 0.000 2.381 44 W HA -0.173 4.488 4.660 0.002 0.000 0.301 44 W C 1.789 178.354 176.519 0.076 0.000 1.205 44 W CA 1.671 59.039 57.345 0.039 0.000 1.285 44 W CB -0.597 28.861 29.460 -0.004 0.000 1.133 44 W HN 0.324 nan 8.180 nan 0.000 0.521 45 F N 1.813 121.624 119.950 -0.231 0.000 2.126 45 F HA -0.256 4.272 4.527 0.002 0.000 0.299 45 F C 2.106 177.701 175.800 -0.342 0.000 1.096 45 F CA 2.586 60.309 58.000 -0.462 0.000 1.255 45 F CB -0.540 38.374 39.000 -0.143 0.000 0.997 45 F HN -0.194 nan 8.300 nan 0.000 0.479 46 D N 0.419 120.834 120.400 0.025 0.000 2.117 46 D HA -0.121 4.520 4.640 0.002 0.000 0.198 46 D C 2.407 178.613 176.300 -0.157 0.000 0.982 46 D CA 1.379 55.358 54.000 -0.036 0.000 0.828 46 D CB -0.691 40.142 40.800 0.054 0.000 0.967 46 D HN 0.389 nan 8.370 nan 0.000 0.464 47 A N 1.420 124.153 122.820 -0.146 0.000 1.940 47 A HA -0.194 4.127 4.320 0.002 0.000 0.219 47 A C 2.184 179.632 177.584 -0.227 0.000 1.176 47 A CA 1.166 53.120 52.037 -0.140 0.000 0.631 47 A CB -0.257 18.701 19.000 -0.070 0.000 0.814 47 A HN 0.027 nan 8.150 nan 0.000 0.446 48 R N -0.581 119.690 120.500 -0.380 0.000 2.066 48 R HA -0.040 4.301 4.340 0.002 0.000 0.232 48 R C 2.473 178.546 176.300 -0.378 0.000 1.131 48 R CA 1.427 57.286 56.100 -0.401 0.000 0.955 48 R CB -1.103 28.799 30.300 -0.664 0.000 0.851 48 R HN 0.519 nan 8.270 nan 0.000 0.432 49 A N 0.844 123.391 122.820 -0.456 0.000 1.972 49 A HA -0.171 4.150 4.320 0.002 0.000 0.219 49 A C 2.268 179.706 177.584 -0.243 0.000 1.169 49 A CA 1.388 53.206 52.037 -0.365 0.000 0.635 49 A CB -0.406 18.362 19.000 -0.385 0.000 0.810 49 A HN 0.211 nan 8.150 nan 0.000 0.446 50 R N -0.429 119.940 120.500 -0.219 0.000 2.073 50 R HA -0.140 4.202 4.340 0.002 0.000 0.234 50 R C 2.124 178.302 176.300 -0.204 0.000 1.134 50 R CA 1.869 57.868 56.100 -0.168 0.000 0.952 50 R CB -0.235 29.985 30.300 -0.135 0.000 0.850 50 R HN 0.674 nan 8.270 nan 0.000 0.433 51 Q N -1.262 118.364 119.800 -0.291 0.000 2.482 51 Q HA 0.097 4.438 4.340 0.002 0.000 0.209 51 Q C 0.750 176.448 176.000 -0.503 0.000 0.961 51 Q CA 0.588 56.123 55.803 -0.445 0.000 0.945 51 Q CB 0.773 29.093 28.738 -0.696 0.000 1.012 51 Q HN 0.646 nan 8.270 nan 0.000 0.515 52 G N 0.245 108.853 108.800 -0.319 0.000 2.143 52 G HA2 -0.304 3.657 3.960 0.002 0.000 0.249 52 G HA3 -0.304 3.657 3.960 0.002 0.000 0.249 52 G C -0.275 174.580 174.900 -0.076 0.000 0.981 52 G CA -0.288 44.700 45.100 -0.186 0.000 0.665 52 G HN 0.444 nan 8.290 nan 0.000 0.528 53 Y N 1.671 121.870 120.300 -0.167 0.000 2.316 53 Y HA 0.406 4.958 4.550 0.002 0.000 0.331 53 Y C -1.271 174.408 175.900 -0.369 0.000 1.083 53 Y CA -2.075 55.853 58.100 -0.286 0.000 1.206 53 Y CB 1.301 39.593 38.460 -0.280 0.000 1.195 53 Y HN 0.068 nan 8.280 nan 0.000 0.497 54 P HA 0.247 nan 4.420 nan 0.000 0.276 54 P C -0.781 176.404 177.300 -0.191 0.000 1.244 54 P CA -0.051 62.925 63.100 -0.205 0.000 0.801 54 P CB 1.730 33.358 31.700 -0.121 0.000 1.006 55 I N 2.241 122.750 120.570 -0.102 0.000 2.476 55 I HA 0.299 4.470 4.170 0.002 0.000 0.281 55 I C -0.012 176.181 176.117 0.127 0.000 1.040 55 I CA -0.647 60.676 61.300 0.039 0.000 1.094 55 I CB 1.363 39.331 38.000 -0.053 0.000 1.219 55 I HN 0.123 nan 8.210 nan 0.000 0.450 56 L N 6.750 128.091 121.223 0.197 0.000 2.344 56 L HA 0.758 5.099 4.340 0.002 0.000 0.272 56 L C -0.230 176.795 176.870 0.258 0.000 1.035 56 L CA -1.070 53.882 54.840 0.186 0.000 0.807 56 L CB 1.943 44.092 42.059 0.150 0.000 1.237 56 L HN 0.356 nan 8.230 nan 0.000 0.442 57 V N -0.937 119.101 119.914 0.207 0.000 2.876 57 V HA 0.882 5.003 4.120 0.002 0.000 0.312 57 V C -0.362 175.826 176.094 0.157 0.000 1.085 57 V CA -0.838 61.596 62.300 0.224 0.000 0.945 57 V CB 1.726 33.669 31.823 0.199 0.000 1.017 57 V HN 0.810 nan 8.190 nan 0.000 0.428 58 A N 2.467 125.379 122.820 0.152 0.000 2.252 58 A HA 0.815 5.136 4.320 0.002 0.000 0.309 58 A C 0.115 177.758 177.584 0.098 0.000 1.285 58 A CA -0.102 51.998 52.037 0.106 0.000 0.900 58 A CB 0.669 19.726 19.000 0.095 0.000 1.157 58 A HN 1.361 nan 8.150 nan 0.000 0.536 59 S N 1.530 117.277 115.700 0.078 0.000 2.600 59 S HA 0.523 4.995 4.470 0.002 0.000 0.300 59 S C -0.612 174.019 174.600 0.051 0.000 1.087 59 S CA -0.608 57.632 58.200 0.067 0.000 0.965 59 S CB 1.230 64.469 63.200 0.065 0.000 1.089 59 S HN 0.748 nan 8.310 nan 0.000 0.496 60 D N 1.205 121.632 120.400 0.045 0.000 2.358 60 D HA 0.553 5.195 4.640 0.002 0.000 0.244 60 D C 1.082 177.401 176.300 0.031 0.000 1.163 60 D CA 0.386 54.407 54.000 0.036 0.000 0.945 60 D CB 1.185 42.005 40.800 0.033 0.000 1.152 60 D HN 0.545 nan 8.370 nan 0.000 0.451 61 A N 1.397 124.232 122.820 0.026 0.000 1.930 61 A HA 0.001 4.322 4.320 0.002 0.000 0.217 61 A C 1.656 179.252 177.584 0.021 0.000 1.175 61 A CA 1.682 53.732 52.037 0.022 0.000 0.627 61 A CB -0.568 18.444 19.000 0.019 0.000 0.815 61 A HN 0.501 nan 8.150 nan 0.000 0.443 62 A N -0.797 122.036 122.820 0.021 0.000 2.346 62 A HA 0.436 4.757 4.320 0.002 0.000 0.242 62 A C 1.551 179.148 177.584 0.021 0.000 1.323 62 A CA 0.793 52.841 52.037 0.018 0.000 0.940 62 A CB -1.570 17.439 19.000 0.017 0.000 0.943 62 A HN 1.779 nan 8.150 nan 0.000 0.501 63 G N -0.178 108.637 108.800 0.025 0.000 2.337 63 G HA2 -0.312 3.649 3.960 0.002 0.000 0.290 63 G HA3 -0.312 3.649 3.960 0.002 0.000 0.290 63 G C 0.072 174.991 174.900 0.031 0.000 1.003 63 G CA 0.792 45.909 45.100 0.028 0.000 0.825 63 G HN 0.809 nan 8.290 nan 0.000 0.509 64 E N -0.513 119.708 120.200 0.034 0.000 2.283 64 E HA 0.435 4.786 4.350 0.002 0.000 0.278 64 E C 0.341 176.973 176.600 0.053 0.000 1.027 64 E CA -0.814 55.608 56.400 0.038 0.000 0.843 64 E CB 0.963 30.683 29.700 0.033 0.000 1.062 64 E HN 0.054 nan 8.360 nan 0.000 0.401 65 V N 7.108 127.059 119.914 0.063 0.000 2.387 65 V HA 0.019 4.140 4.120 0.002 0.000 0.260 65 V C 1.083 177.241 176.094 0.106 0.000 1.054 65 V CA 0.156 62.512 62.300 0.093 0.000 0.967 65 V CB 0.455 32.340 31.823 0.102 0.000 1.036 65 V HN 0.742 nan 8.190 nan 0.000 0.481 66 L N 4.038 125.325 121.223 0.107 0.000 2.375 66 L HA 0.488 4.829 4.340 0.002 0.000 0.215 66 L C 1.108 178.052 176.870 0.125 0.000 1.108 66 L CA 0.746 55.645 54.840 0.097 0.000 0.830 66 L CB -0.124 41.979 42.059 0.073 0.000 0.959 66 L HN 0.779 nan 8.230 nan 0.000 0.457 67 G N -0.895 108.008 108.800 0.173 0.000 2.466 67 G HA2 0.447 4.408 3.960 0.002 0.000 0.291 67 G HA3 0.447 4.408 3.960 0.002 0.000 0.291 67 G C -2.197 172.891 174.900 0.314 0.000 1.460 67 G CA -0.390 44.833 45.100 0.204 0.000 0.791 67 G HN 0.001 nan 8.290 nan 0.000 0.505 68 Y N -1.931 118.489 120.300 0.200 0.000 2.638 68 Y HA 0.895 5.447 4.550 0.002 0.000 0.335 68 Y C -0.463 175.595 175.900 0.264 0.000 1.155 68 Y CA -1.109 57.128 58.100 0.227 0.000 1.046 68 Y CB 1.332 39.951 38.460 0.265 0.000 1.303 68 Y HN 1.545 nan 8.280 nan 0.000 0.460 69 A N 1.439 124.469 122.820 0.351 0.000 2.539 69 A HA 0.897 5.219 4.320 0.002 0.000 0.296 69 A C -1.019 176.790 177.584 0.374 0.000 1.073 69 A CA -0.101 52.086 52.037 0.249 0.000 0.700 69 A CB 1.736 20.822 19.000 0.144 0.000 1.296 69 A HN 1.490 nan 8.150 nan 0.000 0.405 70 S N -0.833 115.087 115.700 0.367 0.000 2.615 70 S HA 0.747 5.218 4.470 0.002 0.000 0.268 70 S C -1.955 172.846 174.600 0.335 0.000 1.146 70 S CA -0.331 58.045 58.200 0.292 0.000 0.818 70 S CB 0.981 64.449 63.200 0.447 0.000 1.111 70 S HN 1.807 nan 8.310 nan 0.000 0.465 71 Y N -0.484 119.919 120.300 0.170 0.000 2.562 71 Y HA 0.914 5.465 4.550 0.002 0.000 0.345 71 Y C 0.026 175.854 175.900 -0.119 0.000 1.045 71 Y CA -0.495 57.650 58.100 0.075 0.000 1.028 71 Y CB 0.998 39.472 38.460 0.023 0.000 1.297 71 Y HN 0.894 nan 8.280 nan 0.000 0.463 72 G N 0.176 109.062 108.800 0.144 0.000 2.921 72 G HA2 0.386 4.347 3.960 0.002 0.000 0.291 72 G HA3 0.386 4.347 3.960 0.002 0.000 0.291 72 G C -1.640 173.364 174.900 0.173 0.000 1.370 72 G CA -1.139 44.020 45.100 0.099 0.000 0.847 72 G HN 0.596 nan 8.290 nan 0.000 0.532 73 D N -0.609 119.992 120.400 0.333 0.000 2.423 73 D HA 0.060 4.701 4.640 0.002 0.000 0.238 73 D C 0.230 176.712 176.300 0.304 0.000 1.142 73 D CA -0.192 54.000 54.000 0.320 0.000 0.884 73 D CB 1.819 42.803 40.800 0.306 0.000 1.199 73 D HN 0.396 nan 8.370 nan 0.000 0.438 74 W N 3.126 124.481 121.300 0.092 0.000 2.501 74 W HA 0.042 4.704 4.660 0.002 0.000 0.309 74 W C 0.215 176.712 176.519 -0.037 0.000 1.165 74 W CA 0.687 58.039 57.345 0.011 0.000 1.381 74 W CB 0.313 29.742 29.460 -0.053 0.000 1.142 74 W HN 0.159 nan 8.180 nan 0.000 0.509 75 R N 0.734 121.074 120.500 -0.267 0.000 2.686 75 R HA 0.242 4.583 4.340 0.002 0.000 0.286 75 R C -2.148 174.174 176.300 0.036 0.000 0.969 75 R CA -1.921 53.926 56.100 -0.420 0.000 0.898 75 R CB 1.886 31.495 30.300 -1.152 0.000 1.183 75 R HN -0.199 nan 8.270 nan 0.000 0.456 76 P HA 0.073 nan 4.420 nan 0.000 0.232 76 P C -1.177 175.873 177.300 -0.416 0.000 1.738 76 P CA 0.427 63.425 63.100 -0.171 0.000 0.948 76 P CB -0.166 31.360 31.700 -0.290 0.000 1.943 77 F N -1.067 119.006 119.950 0.206 0.000 2.613 77 F HA 0.277 4.805 4.527 0.002 0.000 0.310 77 F C 1.605 177.480 175.800 0.126 0.000 1.085 77 F CA -0.853 57.251 58.000 0.173 0.000 0.945 77 F CB 1.474 40.614 39.000 0.234 0.000 1.298 77 F HN -0.180 nan 8.300 nan 0.000 0.455 78 E N 1.238 121.566 120.200 0.214 0.000 2.118 78 E HA -0.126 4.225 4.350 0.002 0.000 0.195 78 E C 2.134 178.749 176.600 0.025 0.000 0.992 78 E CA 1.304 57.764 56.400 0.101 0.000 0.804 78 E CB -0.135 29.598 29.700 0.056 0.000 0.741 78 E HN 0.936 nan 8.360 nan 0.000 0.458 79 G N 0.498 109.229 108.800 -0.115 0.000 2.485 79 G HA2 -0.233 3.728 3.960 0.002 0.000 0.221 79 G HA3 -0.233 3.728 3.960 0.002 0.000 0.221 79 G C 0.883 175.508 174.900 -0.457 0.000 1.115 79 G CA 0.489 45.358 45.100 -0.383 0.000 0.751 79 G HN 0.198 nan 8.290 nan 0.000 0.567 80 F N 0.491 120.534 119.950 0.156 0.000 2.668 80 F HA 0.241 4.769 4.527 0.002 0.000 0.297 80 F C 2.253 178.173 175.800 0.199 0.000 1.124 80 F CA -0.366 57.754 58.000 0.201 0.000 1.353 80 F CB 0.273 39.420 39.000 0.245 0.000 0.992 80 F HN 0.083 nan 8.300 nan 0.000 0.524 81 R N 0.096 120.739 120.500 0.240 0.000 2.193 81 R HA -0.026 4.315 4.340 0.002 0.000 0.229 81 R C 1.949 178.377 176.300 0.212 0.000 1.110 81 R CA 1.378 57.611 56.100 0.221 0.000 0.988 81 R CB -0.940 29.448 30.300 0.147 0.000 0.871 81 R HN 0.285 nan 8.270 nan 0.000 0.458 82 G N 0.276 109.190 108.800 0.190 0.000 2.985 82 G HA2 0.000 3.961 3.960 0.002 0.000 0.209 82 G HA3 0.000 3.961 3.960 0.002 0.000 0.209 82 G C -0.213 174.802 174.900 0.192 0.000 1.165 82 G CA 0.043 45.249 45.100 0.177 0.000 0.776 82 G HN 0.250 nan 8.290 nan 0.000 0.541 83 T N 0.799 115.500 114.554 0.244 0.000 2.779 83 T HA 0.517 4.869 4.350 0.002 0.000 0.280 83 T C -0.288 174.537 174.700 0.207 0.000 0.987 83 T CA -0.431 61.790 62.100 0.202 0.000 0.966 83 T CB 2.049 71.103 68.868 0.309 0.000 0.933 83 T HN 0.268 nan 8.240 nan 0.000 0.442 84 V N 0.932 120.884 119.914 0.063 0.000 2.960 84 V HA 0.763 4.884 4.120 0.002 0.000 0.315 84 V C -0.524 175.614 176.094 0.073 0.000 1.087 84 V CA -1.137 61.205 62.300 0.070 0.000 0.982 84 V CB 2.092 33.849 31.823 -0.111 0.000 1.039 84 V HN 0.878 nan 8.190 nan 0.000 0.437 85 E N 1.677 121.980 120.200 0.171 0.000 2.158 85 E HA 0.529 4.880 4.350 0.002 0.000 0.271 85 E C -0.939 175.790 176.600 0.215 0.000 0.911 85 E CA -0.630 55.856 56.400 0.143 0.000 0.767 85 E CB 1.278 31.115 29.700 0.229 0.000 1.120 85 E HN 1.095 nan 8.360 nan 0.000 0.405 86 H N 0.864 120.033 119.070 0.165 0.000 2.713 86 H HA 0.774 5.332 4.556 0.002 0.000 0.340 86 H C -1.034 174.377 175.328 0.138 0.000 1.271 86 H CA -0.748 55.429 56.048 0.215 0.000 1.306 86 H CB 1.642 31.534 29.762 0.217 0.000 1.839 86 H HN 0.319 nan 8.280 nan 0.000 0.627 87 S N 0.037 115.861 115.700 0.206 0.000 2.535 87 S HA 0.544 5.015 4.470 0.002 0.000 0.272 87 S C -1.709 172.794 174.600 -0.163 0.000 1.149 87 S CA -0.920 57.236 58.200 -0.072 0.000 0.888 87 S CB 1.104 64.271 63.200 -0.055 0.000 1.110 87 S HN 0.614 nan 8.310 nan 0.000 0.463 88 V N 2.735 122.380 119.914 -0.447 0.000 2.656 88 V HA 0.628 4.749 4.120 0.002 0.000 0.307 88 V C -1.670 173.981 176.094 -0.738 0.000 1.051 88 V CA -0.562 61.494 62.300 -0.406 0.000 0.893 88 V CB 1.443 33.168 31.823 -0.163 0.000 0.999 88 V HN 0.956 nan 8.190 nan 0.000 0.426 89 Y N 2.450 122.573 120.300 -0.294 0.000 2.442 89 Y HA 0.756 5.307 4.550 0.002 0.000 0.344 89 Y C -0.248 175.556 175.900 -0.160 0.000 0.976 89 Y CA -1.017 56.925 58.100 -0.262 0.000 1.040 89 Y CB 2.322 40.532 38.460 -0.415 0.000 1.228 89 Y HN 0.349 nan 8.280 nan 0.000 0.451 90 V N 3.019 122.973 119.914 0.068 0.000 2.680 90 V HA 0.457 4.578 4.120 0.002 0.000 0.309 90 V C -0.284 175.856 176.094 0.077 0.000 1.052 90 V CA -1.301 61.035 62.300 0.060 0.000 0.908 90 V CB 1.972 33.810 31.823 0.025 0.000 1.001 90 V HN 0.708 nan 8.190 nan 0.000 0.431 91 R N 1.854 122.404 120.500 0.082 0.000 2.449 91 R HA 0.039 4.380 4.340 0.002 0.000 0.296 91 R C 1.098 177.424 176.300 0.045 0.000 1.047 91 R CA 0.097 56.239 56.100 0.071 0.000 1.018 91 R CB 0.237 30.580 30.300 0.072 0.000 0.962 91 R HN 0.901 nan 8.270 nan 0.000 0.428 92 D N 2.538 122.959 120.400 0.035 0.000 2.370 92 D HA -0.315 4.326 4.640 0.002 0.000 0.190 92 D C 1.057 177.366 176.300 0.015 0.000 1.019 92 D CA 2.510 56.521 54.000 0.020 0.000 0.869 92 D CB 0.100 40.907 40.800 0.012 0.000 0.944 92 D HN 0.789 nan 8.370 nan 0.000 0.456 93 D N -0.988 119.422 120.400 0.017 0.000 2.392 93 D HA -0.154 4.487 4.640 0.002 0.000 0.228 93 D C 1.061 177.371 176.300 0.016 0.000 1.003 93 D CA 0.517 54.525 54.000 0.014 0.000 0.917 93 D CB -0.089 40.719 40.800 0.014 0.000 0.890 93 D HN 0.362 nan 8.370 nan 0.000 0.532 94 Q N 0.254 120.068 119.800 0.022 0.000 2.282 94 Q HA 0.169 4.510 4.340 0.002 0.000 0.206 94 Q C 0.375 176.385 176.000 0.016 0.000 0.878 94 Q CA -0.143 55.674 55.803 0.022 0.000 0.944 94 Q CB 0.711 29.469 28.738 0.033 0.000 1.100 94 Q HN 0.350 nan 8.270 nan 0.000 0.509 95 R N -0.168 120.339 120.500 0.012 0.000 2.734 95 R HA 0.214 4.555 4.340 0.002 0.000 0.266 95 R C 0.944 177.245 176.300 0.002 0.000 1.044 95 R CA 0.941 57.044 56.100 0.005 0.000 1.128 95 R CB 0.131 30.432 30.300 0.001 0.000 1.010 95 R HN 0.311 nan 8.270 nan 0.000 0.461 96 G N 1.403 110.202 108.800 -0.002 0.000 2.147 96 G HA2 -0.320 3.641 3.960 0.002 0.000 0.244 96 G HA3 -0.320 3.641 3.960 0.002 0.000 0.244 96 G C 0.282 175.182 174.900 -0.001 0.000 1.005 96 G CA 0.525 45.623 45.100 -0.003 0.000 0.713 96 G HN 0.636 nan 8.290 nan 0.000 0.515 97 K N -0.702 119.699 120.400 0.001 0.000 2.447 97 K HA 0.463 4.784 4.320 0.002 0.000 0.205 97 K C 1.689 178.290 176.600 0.002 0.000 1.059 97 K CA 0.186 56.474 56.287 0.003 0.000 1.065 97 K CB 1.020 33.525 32.500 0.008 0.000 0.885 97 K HN 1.214 nan 8.250 nan 0.000 0.545 98 G N 1.620 110.418 108.800 -0.004 0.000 2.179 98 G HA2 -0.302 3.660 3.960 0.002 0.000 0.260 98 G HA3 -0.302 3.660 3.960 0.002 0.000 0.260 98 G C 0.814 175.710 174.900 -0.007 0.000 0.977 98 G CA 0.239 45.335 45.100 -0.007 0.000 0.641 98 G HN 0.216 nan 8.290 nan 0.000 0.533 99 L N 0.452 121.674 121.223 -0.001 0.000 2.012 99 L HA -0.001 4.340 4.340 0.002 0.000 0.210 99 L C 3.175 180.039 176.870 -0.009 0.000 1.073 99 L CA 2.004 56.847 54.840 0.006 0.000 0.748 99 L CB -0.882 41.188 42.059 0.018 0.000 0.891 99 L HN 0.369 nan 8.230 nan 0.000 0.431 100 G N -0.486 108.298 108.800 -0.027 0.000 2.469 100 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 100 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 100 G C 1.578 176.432 174.900 -0.077 0.000 1.136 100 G CA 1.059 46.123 45.100 -0.059 0.000 0.759 100 G HN 0.217 nan 8.290 nan 0.000 0.562 101 V N 0.355 120.232 119.914 -0.061 0.000 2.270 101 V HA -0.228 3.894 4.120 0.002 0.000 0.245 101 V C 2.909 178.981 176.094 -0.036 0.000 1.043 101 V CA 2.241 64.505 62.300 -0.059 0.000 1.014 101 V CB -0.652 31.147 31.823 -0.039 0.000 0.645 101 V HN 0.439 nan 8.190 nan 0.000 0.447 102 Q N -0.423 119.367 119.800 -0.016 0.000 2.061 102 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 102 Q C 2.333 178.337 176.000 0.007 0.000 0.984 102 Q CA 1.755 57.559 55.803 0.001 0.000 0.846 102 Q CB -0.306 28.440 28.738 0.012 0.000 0.902 102 Q HN 0.529 nan 8.270 nan 0.000 0.421 103 L N 0.021 121.248 121.223 0.006 0.000 1.994 103 L HA -0.220 4.121 4.340 0.002 0.000 0.208 103 L C 2.387 179.258 176.870 0.002 0.000 1.071 103 L CA 0.702 55.555 54.840 0.021 0.000 0.745 103 L CB -0.434 41.639 42.059 0.023 0.000 0.892 103 L HN 0.258 nan 8.230 nan 0.000 0.431 104 L N -0.391 120.803 121.223 -0.047 0.000 2.131 104 L HA -0.236 4.105 4.340 0.002 0.000 0.210 104 L C 2.520 179.363 176.870 -0.045 0.000 1.092 104 L CA 1.704 56.492 54.840 -0.087 0.000 0.759 104 L CB -0.562 41.382 42.059 -0.193 0.000 0.903 104 L HN 0.270 nan 8.230 nan 0.000 0.435 105 Q N -1.146 118.639 119.800 -0.025 0.000 2.079 105 Q HA -0.148 4.193 4.340 0.002 0.000 0.200 105 Q C 2.250 178.255 176.000 0.008 0.000 0.974 105 Q CA 1.541 57.340 55.803 -0.007 0.000 0.840 105 Q CB -0.287 28.448 28.738 -0.004 0.000 0.898 105 Q HN 0.670 nan 8.270 nan 0.000 0.430 106 A N 0.810 123.643 122.820 0.021 0.000 1.930 106 A HA -0.133 4.188 4.320 0.002 0.000 0.217 106 A C 2.030 179.653 177.584 0.064 0.000 1.175 106 A CA 0.829 52.891 52.037 0.042 0.000 0.627 106 A CB -0.607 18.424 19.000 0.052 0.000 0.815 106 A HN 0.301 nan 8.150 nan 0.000 0.443 107 L N -0.537 120.728 121.223 0.070 0.000 2.046 107 L HA -0.189 4.152 4.340 0.002 0.000 0.208 107 L C 2.481 179.403 176.870 0.087 0.000 1.077 107 L CA 1.468 56.386 54.840 0.131 0.000 0.747 107 L CB -0.405 41.723 42.059 0.115 0.000 0.896 107 L HN 0.417 nan 8.230 nan 0.000 0.432 108 I N -0.342 120.230 120.570 0.004 0.000 2.226 108 I HA -0.319 3.853 4.170 0.002 0.000 0.245 108 I C 2.329 178.434 176.117 -0.020 0.000 1.100 108 I CA 1.363 62.637 61.300 -0.044 0.000 1.374 108 I CB -0.231 37.741 38.000 -0.047 0.000 1.057 108 I HN 0.295 nan 8.210 nan 0.000 0.413 109 E N 0.236 120.444 120.200 0.012 0.000 2.150 109 E HA -0.168 4.183 4.350 0.002 0.000 0.193 109 E C 2.321 178.950 176.600 0.048 0.000 0.985 109 E CA 0.647 57.059 56.400 0.021 0.000 0.814 109 E CB 0.068 29.783 29.700 0.025 0.000 0.752 109 E HN 0.349 nan 8.360 nan 0.000 0.466 110 R N 0.357 120.912 120.500 0.091 0.000 2.073 110 R HA 0.007 4.348 4.340 0.002 0.000 0.229 110 R C 2.257 178.657 176.300 0.166 0.000 1.120 110 R CA 1.110 57.295 56.100 0.142 0.000 0.967 110 R CB -0.743 29.676 30.300 0.199 0.000 0.862 110 R HN 0.128 nan 8.270 nan 0.000 0.436 111 A N 1.399 124.291 122.820 0.121 0.000 1.933 111 A HA -0.190 4.131 4.320 0.002 0.000 0.218 111 A C 2.305 179.877 177.584 -0.019 0.000 1.175 111 A CA 1.600 53.611 52.037 -0.044 0.000 0.628 111 A CB -0.452 18.332 19.000 -0.360 0.000 0.814 111 A HN 0.254 nan 8.150 nan 0.000 0.444 112 R N -0.490 120.000 120.500 -0.016 0.000 2.075 112 R HA -0.034 4.307 4.340 0.002 0.000 0.232 112 R C 2.259 178.573 176.300 0.024 0.000 1.126 112 R CA 1.346 57.440 56.100 -0.009 0.000 0.963 112 R CB -0.392 29.896 30.300 -0.021 0.000 0.858 112 R HN 0.416 nan 8.270 nan 0.000 0.435 113 A N 0.450 123.295 122.820 0.042 0.000 1.972 113 A HA -0.155 4.166 4.320 0.002 0.000 0.219 113 A C 1.863 179.486 177.584 0.064 0.000 1.169 113 A CA 1.154 53.221 52.037 0.049 0.000 0.635 113 A CB -0.299 18.734 19.000 0.055 0.000 0.810 113 A HN 0.475 nan 8.150 nan 0.000 0.446 114 Q N -1.591 118.263 119.800 0.090 0.000 2.482 114 Q HA 0.170 4.511 4.340 0.002 0.000 0.209 114 Q C 1.094 177.149 176.000 0.092 0.000 0.961 114 Q CA 0.376 56.247 55.803 0.114 0.000 0.945 114 Q CB -0.088 28.764 28.738 0.190 0.000 1.012 114 Q HN 0.880 nan 8.270 nan 0.000 0.515 115 G N 0.868 109.707 108.800 0.066 0.000 2.153 115 G HA2 -0.280 3.681 3.960 0.002 0.000 0.252 115 G HA3 -0.280 3.681 3.960 0.002 0.000 0.252 115 G C 0.037 174.980 174.900 0.071 0.000 0.994 115 G CA -0.035 45.100 45.100 0.059 0.000 0.698 115 G HN 0.250 nan 8.290 nan 0.000 0.521 116 L N -0.859 120.403 121.223 0.064 0.000 2.472 116 L HA 0.355 4.696 4.340 0.002 0.000 0.260 116 L C 1.788 178.707 176.870 0.081 0.000 1.209 116 L CA -0.387 54.491 54.840 0.063 0.000 0.817 116 L CB 0.640 42.691 42.059 -0.013 0.000 1.106 116 L HN 0.306 nan 8.230 nan 0.000 0.479 117 H N 0.307 119.360 119.070 -0.028 0.000 2.481 117 H HA 0.286 4.843 4.556 0.002 0.000 0.291 117 H C -0.623 174.659 175.328 -0.076 0.000 1.009 117 H CA 0.297 56.320 56.048 -0.041 0.000 1.282 117 H CB 1.143 30.897 29.762 -0.014 0.000 1.457 117 H HN 0.277 nan 8.280 nan 0.000 0.525 118 V N 2.277 122.111 119.914 -0.132 0.000 2.686 118 V HA 0.264 4.385 4.120 0.002 0.000 0.306 118 V C -0.562 175.429 176.094 -0.173 0.000 1.065 118 V CA -0.594 61.571 62.300 -0.226 0.000 0.894 118 V CB 2.152 33.860 31.823 -0.192 0.000 1.004 118 V HN 0.218 nan 8.190 nan 0.000 0.424 119 M N 4.290 123.777 119.600 -0.187 0.000 2.205 119 M HA 0.616 5.097 4.480 0.002 0.000 0.344 119 M C -0.982 175.364 176.300 0.076 0.000 1.085 119 M CA -0.643 54.634 55.300 -0.038 0.000 1.001 119 M CB 1.951 34.559 32.600 0.014 0.000 1.626 119 M HN 0.402 nan 8.290 nan 0.000 0.442 120 V N 2.451 122.381 119.914 0.026 0.000 2.581 120 V HA 0.830 4.951 4.120 0.002 0.000 0.303 120 V C -0.284 175.774 176.094 -0.059 0.000 1.041 120 V CA -0.734 61.496 62.300 -0.115 0.000 0.907 120 V CB 1.803 33.214 31.823 -0.686 0.000 0.994 120 V HN 0.928 nan 8.190 nan 0.000 0.442 121 A N 3.292 126.075 122.820 -0.063 0.000 2.355 121 A HA 0.912 5.233 4.320 0.002 0.000 0.317 121 A C -0.235 177.268 177.584 -0.136 0.000 1.094 121 A CA -0.432 51.399 52.037 -0.343 0.000 0.764 121 A CB 1.568 20.199 19.000 -0.615 0.000 1.230 121 A HN 1.329 nan 8.150 nan 0.000 0.448 122 A N 3.057 125.784 122.820 -0.154 0.000 2.328 122 A HA 0.677 4.999 4.320 0.002 0.000 0.318 122 A C -0.579 176.919 177.584 -0.144 0.000 1.347 122 A CA -0.241 51.677 52.037 -0.199 0.000 0.842 122 A CB -0.219 18.691 19.000 -0.150 0.000 1.148 122 A HN 0.705 nan 8.150 nan 0.000 0.499 123 I N 1.433 121.906 120.570 -0.162 0.000 2.441 123 I HA 0.295 4.467 4.170 0.002 0.000 0.295 123 I C 0.509 176.663 176.117 0.062 0.000 0.994 123 I CA -0.710 60.559 61.300 -0.051 0.000 1.144 123 I CB 1.816 39.728 38.000 -0.147 0.000 1.314 123 I HN 0.623 nan 8.210 nan 0.000 0.445 124 E N 3.786 124.079 120.200 0.155 0.000 2.376 124 E HA 0.047 4.398 4.350 0.002 0.000 0.266 124 E C 0.558 177.186 176.600 0.047 0.000 1.009 124 E CA 0.181 56.674 56.400 0.154 0.000 0.902 124 E CB 1.064 30.729 29.700 -0.060 0.000 0.972 124 E HN 0.683 nan 8.360 nan 0.000 0.439 125 S N 3.178 118.910 115.700 0.054 0.000 2.402 125 S HA -0.170 4.302 4.470 0.002 0.000 0.233 125 S C 1.544 176.149 174.600 0.008 0.000 1.030 125 S CA 1.305 59.517 58.200 0.020 0.000 1.003 125 S CB -0.081 63.136 63.200 0.027 0.000 0.813 125 S HN 0.743 nan 8.310 nan 0.000 0.477 126 G N 1.221 110.025 108.800 0.007 0.000 2.744 126 G HA2 -0.092 3.869 3.960 0.002 0.000 0.211 126 G HA3 -0.092 3.869 3.960 0.002 0.000 0.211 126 G C 0.609 175.502 174.900 -0.012 0.000 1.143 126 G CA -0.140 44.959 45.100 -0.002 0.000 0.788 126 G HN 0.364 nan 8.290 nan 0.000 0.534 127 N N 1.393 120.083 118.700 -0.016 0.000 2.895 127 N HA 0.300 5.041 4.740 0.002 0.000 0.277 127 N C 1.557 177.060 175.510 -0.012 0.000 1.185 127 N CA 0.295 53.333 53.050 -0.020 0.000 1.106 127 N CB 0.764 39.234 38.487 -0.028 0.000 1.422 127 N HN 0.104 nan 8.380 nan 0.000 0.521 128 A N 2.606 125.421 122.820 -0.008 0.000 1.972 128 A HA -0.091 4.231 4.320 0.002 0.000 0.219 128 A C 2.170 179.755 177.584 0.002 0.000 1.169 128 A CA 1.626 53.662 52.037 -0.002 0.000 0.635 128 A CB -0.377 18.622 19.000 -0.001 0.000 0.810 128 A HN 0.601 nan 8.150 nan 0.000 0.446 129 A N -0.739 122.080 122.820 -0.002 0.000 1.877 129 A HA -0.132 4.189 4.320 0.002 0.000 0.216 129 A C 2.506 180.096 177.584 0.010 0.000 1.186 129 A CA 2.215 54.252 52.037 -0.001 0.000 0.620 129 A CB -1.031 17.964 19.000 -0.008 0.000 0.822 129 A HN 0.551 nan 8.150 nan 0.000 0.443 130 S N -0.590 115.119 115.700 0.016 0.000 2.368 130 S HA -0.088 4.384 4.470 0.002 0.000 0.224 130 S C 1.912 176.592 174.600 0.134 0.000 1.029 130 S CA 1.307 59.544 58.200 0.063 0.000 0.988 130 S CB -0.529 62.687 63.200 0.027 0.000 0.838 130 S HN 0.467 nan 8.310 nan 0.000 0.462 131 I N 1.133 121.728 120.570 0.041 0.000 2.226 131 I HA -0.103 4.068 4.170 0.002 0.000 0.245 131 I C 2.640 178.797 176.117 0.067 0.000 1.100 131 I CA 1.222 62.537 61.300 0.025 0.000 1.374 131 I CB -0.791 37.207 38.000 -0.004 0.000 1.057 131 I HN 0.443 nan 8.210 nan 0.000 0.413 132 G N 0.987 109.816 108.800 0.048 0.000 2.403 132 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 132 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 132 G C 1.638 176.561 174.900 0.038 0.000 1.154 132 G CA 0.401 45.525 45.100 0.040 0.000 0.784 132 G HN 0.270 nan 8.290 nan 0.000 0.538 133 L N 0.199 121.435 121.223 0.020 0.000 2.012 133 L HA -0.093 4.248 4.340 0.002 0.000 0.210 133 L C 2.487 179.301 176.870 -0.093 0.000 1.073 133 L CA 2.010 56.818 54.840 -0.053 0.000 0.748 133 L CB -1.000 40.990 42.059 -0.115 0.000 0.891 133 L HN 0.318 nan 8.230 nan 0.000 0.431 134 H N -0.483 118.529 119.070 -0.097 0.000 2.326 134 H HA -0.118 4.440 4.556 0.002 0.000 0.301 134 H C 2.351 177.757 175.328 0.129 0.000 1.081 134 H CA 1.660 57.628 56.048 -0.133 0.000 1.334 134 H CB -0.002 29.510 29.762 -0.418 0.000 1.385 134 H HN 0.350 nan 8.280 nan 0.000 0.504 135 R N 1.342 121.972 120.500 0.218 0.000 2.127 135 R HA -0.099 4.242 4.340 0.002 0.000 0.238 135 R C 2.215 178.594 176.300 0.131 0.000 1.134 135 R CA 1.079 57.285 56.100 0.176 0.000 0.975 135 R CB 0.026 30.390 30.300 0.107 0.000 0.865 135 R HN 0.199 nan 8.270 nan 0.000 0.447 136 R N -0.205 120.350 120.500 0.093 0.000 2.280 136 R HA -0.000 4.341 4.340 0.002 0.000 0.207 136 R C 1.343 177.682 176.300 0.066 0.000 1.043 136 R CA 0.632 56.767 56.100 0.058 0.000 1.006 136 R CB 0.109 30.425 30.300 0.028 0.000 0.885 136 R HN 0.294 nan 8.270 nan 0.000 0.467 137 L N -0.823 120.473 121.223 0.121 0.000 2.700 137 L HA 0.233 4.574 4.340 0.002 0.000 0.234 137 L C 0.929 177.874 176.870 0.126 0.000 1.156 137 L CA 0.177 55.095 54.840 0.130 0.000 0.946 137 L CB 0.850 43.008 42.059 0.164 0.000 1.216 137 L HN 0.403 nan 8.230 nan 0.000 0.493 138 G N -0.538 108.332 108.800 0.117 0.000 2.195 138 G HA2 -0.271 3.691 3.960 0.002 0.000 0.224 138 G HA3 -0.271 3.691 3.960 0.002 0.000 0.224 138 G C 0.199 175.096 174.900 -0.006 0.000 0.990 138 G CA -0.601 44.506 45.100 0.011 0.000 0.639 138 G HN 0.135 nan 8.290 nan 0.000 0.514 139 F N 1.749 121.716 119.950 0.028 0.000 2.506 139 F HA 0.517 5.045 4.527 0.002 0.000 0.351 139 F C 1.072 176.885 175.800 0.021 0.000 1.136 139 F CA 0.446 58.471 58.000 0.041 0.000 1.298 139 F CB 0.608 39.684 39.000 0.125 0.000 1.145 139 F HN 0.084 nan 8.300 nan 0.000 0.593 140 E N 2.540 122.836 120.200 0.160 0.000 2.266 140 E HA 0.412 4.763 4.350 0.002 0.000 0.268 140 E C -0.813 175.841 176.600 0.090 0.000 0.879 140 E CA -0.875 55.579 56.400 0.090 0.000 0.762 140 E CB 2.220 31.935 29.700 0.026 0.000 1.199 140 E HN 0.392 nan 8.360 nan 0.000 0.422 141 I N 2.105 122.717 120.570 0.070 0.000 2.618 141 I HA -0.054 4.117 4.170 0.002 0.000 0.284 141 I C 0.854 177.003 176.117 0.053 0.000 1.146 141 I CA 0.664 62.001 61.300 0.061 0.000 1.425 141 I CB 0.541 38.568 38.000 0.045 0.000 1.383 141 I HN 0.572 nan 8.210 nan 0.000 0.562 142 S N 2.649 118.391 115.700 0.070 0.000 2.893 142 S HA 0.416 4.887 4.470 0.002 0.000 0.258 142 S C 0.138 174.795 174.600 0.095 0.000 1.034 142 S CA -0.270 57.963 58.200 0.054 0.000 1.167 142 S CB 0.851 64.056 63.200 0.008 0.000 1.137 142 S HN 0.848 nan 8.310 nan 0.000 0.650 143 G N 0.868 109.753 108.800 0.143 0.000 2.755 143 G HA2 0.567 4.528 3.960 0.002 0.000 0.297 143 G HA3 0.567 4.528 3.960 0.002 0.000 0.297 143 G C -2.011 172.957 174.900 0.112 0.000 1.441 143 G CA -0.505 44.706 45.100 0.186 0.000 0.964 143 G HN 0.010 nan 8.290 nan 0.000 0.540 144 Q N 1.886 121.730 119.800 0.074 0.000 2.414 144 Q HA 0.332 4.673 4.340 0.002 0.000 0.256 144 Q C -0.723 175.289 176.000 0.021 0.000 0.974 144 Q CA -0.201 55.618 55.803 0.026 0.000 0.723 144 Q CB 1.970 30.722 28.738 0.023 0.000 1.281 144 Q HN 0.662 nan 8.270 nan 0.000 0.470 145 M N 4.486 124.081 119.600 -0.008 0.000 2.044 145 M HA 0.341 4.822 4.480 0.002 0.000 0.333 145 M C -2.337 173.950 176.300 -0.021 0.000 1.004 145 M CA -1.683 53.611 55.300 -0.012 0.000 0.954 145 M CB 1.882 34.472 32.600 -0.016 0.000 1.468 145 M HN 0.023 nan 8.290 nan 0.000 0.414 146 P HA 0.053 nan 4.420 nan 0.000 0.276 146 P C -0.770 176.497 177.300 -0.054 0.000 1.235 146 P CA 0.333 63.420 63.100 -0.022 0.000 0.772 146 P CB 0.717 32.398 31.700 -0.031 0.000 0.871 147 Q N 0.454 120.246 119.800 -0.015 0.000 2.457 147 Q HA -0.160 4.181 4.340 0.002 0.000 0.283 147 Q C 0.867 176.839 176.000 -0.048 0.000 1.234 147 Q CA 0.719 56.495 55.803 -0.045 0.000 0.877 147 Q CB -2.445 26.076 28.738 -0.361 0.000 1.250 147 Q HN 0.542 nan 8.270 nan 0.000 0.481 148 V N -4.236 115.687 119.914 0.015 0.000 3.406 148 V HA 0.327 4.448 4.120 0.002 0.000 0.263 148 V C 0.957 177.095 176.094 0.072 0.000 1.172 148 V CA 1.206 63.501 62.300 -0.009 0.000 1.140 148 V CB 0.670 32.449 31.823 -0.074 0.000 0.784 148 V HN 0.378 nan 8.190 nan 0.000 0.467 149 G N 0.298 109.240 108.800 0.236 0.000 2.816 149 G HA2 0.729 4.691 3.960 0.002 0.000 0.288 149 G HA3 0.729 4.691 3.960 0.002 0.000 0.288 149 G C -1.356 173.846 174.900 0.504 0.000 1.334 149 G CA -0.501 44.845 45.100 0.410 0.000 0.978 149 G HN 0.639 nan 8.290 nan 0.000 0.493 150 Q N -1.157 118.874 119.800 0.385 0.000 2.472 150 Q HA 0.724 5.065 4.340 0.002 0.000 0.281 150 Q C -1.582 174.409 176.000 -0.015 0.000 0.997 150 Q CA -1.141 54.752 55.803 0.150 0.000 0.828 150 Q CB 2.556 31.305 28.738 0.018 0.000 1.443 150 Q HN 0.565 nan 8.270 nan 0.000 0.390 151 K N 1.178 121.489 120.400 -0.149 0.000 2.636 151 K HA 0.349 4.670 4.320 0.002 0.000 0.268 151 K C -1.383 175.069 176.600 -0.246 0.000 0.958 151 K CA -0.525 55.549 56.287 -0.354 0.000 0.875 151 K CB 0.991 33.132 32.500 -0.599 0.000 1.382 151 K HN 0.601 nan 8.250 nan 0.000 0.405 152 F N 1.315 121.196 119.950 -0.115 0.000 3.006 152 F HA -0.218 4.310 4.527 0.002 0.000 0.289 152 F C 0.976 176.703 175.800 -0.122 0.000 0.772 152 F CA 1.826 59.760 58.000 -0.110 0.000 1.162 152 F CB -1.922 37.012 39.000 -0.111 0.000 1.382 152 F HN 0.985 nan 8.300 nan 0.000 0.406 153 G N -0.060 108.721 108.800 -0.032 0.000 2.141 153 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 153 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 153 G C 0.234 175.012 174.900 -0.204 0.000 0.982 153 G CA 0.197 45.227 45.100 -0.116 0.000 0.662 153 G HN 0.937 nan 8.290 nan 0.000 0.527 154 R N -1.452 118.933 120.500 -0.191 0.000 2.808 154 R HA 0.650 4.991 4.340 0.002 0.000 0.272 154 R C -0.374 175.807 176.300 -0.198 0.000 0.995 154 R CA -1.436 54.524 56.100 -0.234 0.000 0.917 154 R CB 1.014 31.279 30.300 -0.058 0.000 1.217 154 R HN 0.135 nan 8.270 nan 0.000 0.471 155 W N 1.530 122.855 121.300 0.040 0.000 2.170 155 W HA 0.393 5.053 4.660 0.001 0.000 0.336 155 W C -0.080 176.475 176.519 0.061 0.000 1.283 155 W CA -0.587 56.790 57.345 0.053 0.000 1.224 155 W CB 0.583 30.071 29.460 0.046 0.000 1.132 155 W HN 0.155 nan 8.180 nan 0.000 0.571 156 L N 2.389 123.849 121.223 0.396 0.000 2.370 156 L HA 0.380 4.721 4.340 0.002 0.000 0.266 156 L C -0.727 176.329 176.870 0.311 0.000 1.002 156 L CA -1.115 53.895 54.840 0.283 0.000 0.818 156 L CB 1.771 43.961 42.059 0.218 0.000 1.325 156 L HN 0.267 nan 8.230 nan 0.000 0.418 157 D N 1.965 122.499 120.400 0.223 0.000 2.181 157 D HA 0.565 5.206 4.640 0.002 0.000 0.248 157 D C -0.917 175.484 176.300 0.168 0.000 1.020 157 D CA -0.253 53.836 54.000 0.148 0.000 0.891 157 D CB 2.498 43.346 40.800 0.080 0.000 1.187 157 D HN 0.038 nan 8.370 nan 0.000 0.443 158 L N 1.084 122.324 121.223 0.028 0.000 2.322 158 L HA 0.471 4.812 4.340 0.002 0.000 0.281 158 L C -0.581 176.173 176.870 -0.194 0.000 1.014 158 L CA -0.123 54.647 54.840 -0.116 0.000 0.815 158 L CB 1.912 43.742 42.059 -0.381 0.000 1.247 158 L HN 0.235 nan 8.230 nan 0.000 0.421 159 T N 5.283 119.715 114.554 -0.204 0.000 2.779 159 T HA 0.489 4.840 4.350 0.002 0.000 0.280 159 T C -0.660 173.896 174.700 -0.240 0.000 0.987 159 T CA 0.023 62.031 62.100 -0.154 0.000 0.966 159 T CB 0.327 69.153 68.868 -0.071 0.000 0.933 159 T HN 0.260 nan 8.240 nan 0.000 0.442 160 F N 3.446 123.366 119.950 -0.049 0.000 2.415 160 F HA 0.563 5.091 4.527 0.002 0.000 0.348 160 F C 0.508 176.262 175.800 -0.078 0.000 1.119 160 F CA -0.905 57.046 58.000 -0.083 0.000 1.069 160 F CB 1.116 40.075 39.000 -0.069 0.000 1.124 160 F HN 0.208 nan 8.300 nan 0.000 0.472 161 M N 4.124 123.800 119.600 0.127 0.000 2.602 161 M HA 0.453 4.935 4.480 0.002 0.000 0.312 161 M C -1.042 175.395 176.300 0.229 0.000 1.181 161 M CA -0.739 54.638 55.300 0.129 0.000 0.910 161 M CB 2.682 35.304 32.600 0.038 0.000 1.723 161 M HN 0.586 nan 8.290 nan 0.000 0.459 162 Q N 1.763 121.705 119.800 0.237 0.000 2.418 162 Q HA 0.803 5.144 4.340 0.002 0.000 0.282 162 Q C -2.093 173.791 176.000 -0.194 0.000 1.044 162 Q CA -1.159 54.694 55.803 0.082 0.000 0.813 162 Q CB 2.713 31.375 28.738 -0.127 0.000 1.428 162 Q HN 0.617 nan 8.270 nan 0.000 0.402 163 L N 2.090 123.008 121.223 -0.509 0.000 2.381 163 L HA 0.518 4.860 4.340 0.002 0.000 0.274 163 L C -1.501 175.090 176.870 -0.465 0.000 0.988 163 L CA -0.387 54.022 54.840 -0.719 0.000 0.824 163 L CB 1.970 43.177 42.059 -1.420 0.000 1.263 163 L HN 0.837 nan 8.230 nan 0.000 0.410 164 N N 4.908 123.382 118.700 -0.376 0.000 2.408 164 N HA 0.202 4.944 4.740 0.002 0.000 0.257 164 N C 0.657 175.972 175.510 -0.324 0.000 1.064 164 N CA -0.063 52.755 53.050 -0.387 0.000 0.952 164 N CB 1.053 39.353 38.487 -0.311 0.000 1.093 164 N HN 0.835 nan 8.380 nan 0.000 0.490 165 L N 1.427 122.457 121.223 -0.320 0.000 2.313 165 L HA 0.114 4.455 4.340 0.002 0.000 0.214 165 L C 0.411 177.214 176.870 -0.112 0.000 1.119 165 L CA 0.769 55.490 54.840 -0.198 0.000 0.809 165 L CB 0.024 41.987 42.059 -0.160 0.000 0.933 165 L HN 0.431 nan 8.230 nan 0.000 0.449 166 D N -1.278 119.070 120.400 -0.087 0.000 2.364 166 D HA 0.191 4.832 4.640 0.002 0.000 0.251 166 D C -2.064 174.260 176.300 0.041 0.000 1.282 166 D CA -1.375 52.632 54.000 0.011 0.000 0.927 166 D CB 1.528 42.383 40.800 0.092 0.000 1.267 166 D HN -0.175 nan 8.370 nan 0.000 0.531 167 P HA -0.045 nan 4.420 nan 0.000 0.223 167 P C 1.321 178.638 177.300 0.029 0.000 1.151 167 P CA 0.963 64.065 63.100 0.004 0.000 0.787 167 P CB 0.253 31.933 31.700 -0.032 0.000 0.788 168 T N -3.838 110.729 114.554 0.022 0.000 3.085 168 T HA -0.016 4.335 4.350 0.002 0.000 0.263 168 T C 1.036 175.749 174.700 0.022 0.000 1.127 168 T CA -0.045 62.065 62.100 0.016 0.000 1.103 168 T CB -0.520 68.352 68.868 0.007 0.000 0.921 168 T HN -0.027 nan 8.240 nan 0.000 0.510 169 R N 1.611 122.137 120.500 0.043 0.000 2.325 169 R HA 0.325 4.666 4.340 0.002 0.000 0.323 169 R C 0.637 176.936 176.300 -0.001 0.000 1.177 169 R CA -0.118 55.993 56.100 0.019 0.000 1.018 169 R CB 0.035 30.350 30.300 0.025 0.000 1.070 169 R HN 0.161 nan 8.270 nan 0.000 0.495 170 S N 2.280 117.973 115.700 -0.013 0.000 2.423 170 S HA -0.003 4.468 4.470 0.002 0.000 0.231 170 S C 0.491 175.064 174.600 -0.045 0.000 1.014 170 S CA 1.044 59.233 58.200 -0.019 0.000 0.965 170 S CB 0.278 63.470 63.200 -0.013 0.000 0.785 170 S HN 0.726 nan 8.310 nan 0.000 0.495 171 A N 1.603 124.384 122.820 -0.064 0.000 2.454 171 A HA 0.716 5.038 4.320 0.002 0.000 0.302 171 A C -2.495 175.021 177.584 -0.114 0.000 1.079 171 A CA -1.660 50.330 52.037 -0.079 0.000 0.731 171 A CB 0.513 19.482 19.000 -0.052 0.000 1.299 171 A HN 0.132 nan 8.150 nan 0.000 0.413 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 172 P CB 0.000 31.633 31.700 -0.111 0.000 0.726