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 1ktj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEVDVKDcAN HEIKKVLVPG cHGSEPcIIH RGKPFQLEAV FEANQNTKTA DATA SEQUENCE KIEIKASIDG LEVDVPGIDP NAcHYMKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKV MGDDGVLAcA IATHAKIRD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.071 0.000 1.055 1 S CA 0.000 58.241 58.200 0.069 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 E N 2.453 122.697 120.200 0.073 0.000 2.366 2 E HA 0.397 4.747 4.350 -0.001 0.000 0.266 2 E C 0.200 176.848 176.600 0.080 0.000 1.015 2 E CA -0.160 56.282 56.400 0.070 0.000 0.906 2 E CB 0.876 30.612 29.700 0.061 0.000 0.979 2 E HN 0.518 nan 8.360 nan 0.000 0.443 3 V N 1.391 121.348 119.914 0.072 0.000 2.769 3 V HA 0.432 4.552 4.120 -0.001 0.000 0.312 3 V C -0.495 175.641 176.094 0.070 0.000 1.058 3 V CA -1.128 61.212 62.300 0.066 0.000 0.952 3 V CB 1.882 33.755 31.823 0.084 0.000 1.019 3 V HN 0.512 nan 8.190 nan 0.000 0.445 4 D N 2.811 123.254 120.400 0.072 0.000 2.295 4 D HA 0.540 5.179 4.640 -0.001 0.000 0.248 4 D C 0.103 176.478 176.300 0.124 0.000 1.154 4 D CA 0.206 54.263 54.000 0.094 0.000 0.857 4 D CB 1.555 42.408 40.800 0.089 0.000 1.117 4 D HN 0.918 nan 8.370 nan 0.000 0.468 5 V N -0.481 119.482 119.914 0.081 0.000 3.001 5 V HA 0.539 4.659 4.120 -0.001 0.000 0.314 5 V C -0.313 175.798 176.094 0.028 0.000 1.099 5 V CA -1.212 61.115 62.300 0.046 0.000 0.989 5 V CB 2.314 34.154 31.823 0.029 0.000 1.040 5 V HN 0.329 nan 8.190 nan 0.000 0.434 6 K N 1.851 122.247 120.400 -0.006 0.000 2.262 6 K HA 0.334 4.654 4.320 -0.001 0.000 0.282 6 K C -0.409 176.166 176.600 -0.041 0.000 1.066 6 K CA -0.304 55.973 56.287 -0.016 0.000 0.901 6 K CB 0.816 33.296 32.500 -0.032 0.000 1.089 6 K HN 0.986 nan 8.250 nan 0.000 0.476 7 D N 2.870 123.236 120.400 -0.057 0.000 2.424 7 D HA -0.013 4.627 4.640 -0.001 0.000 0.244 7 D C 0.125 176.336 176.300 -0.148 0.000 1.134 7 D CA -0.293 53.629 54.000 -0.130 0.000 0.881 7 D CB 0.535 41.173 40.800 -0.269 0.000 1.191 7 D HN 0.630 nan 8.370 nan 0.000 0.445 8 c N 2.671 121.191 118.600 -0.133 0.000 2.976 8 c HA 0.841 5.410 4.570 -0.001 0.000 0.274 8 c C 0.894 174.916 174.090 -0.114 0.000 1.487 8 c CA 0.003 56.264 56.329 -0.113 0.000 1.789 8 c CB -1.176 41.283 42.510 -0.085 0.000 2.771 8 c HN 0.546 nan 8.230 nan 0.000 0.551 9 A N 1.740 124.472 122.820 -0.147 0.000 2.085 9 A HA 0.490 4.810 4.320 -0.001 0.000 0.202 9 A C 0.723 178.232 177.584 -0.125 0.000 2.124 9 A CA 0.191 52.163 52.037 -0.109 0.000 1.584 9 A CB 0.089 19.040 19.000 -0.082 0.000 1.136 9 A HN 0.386 nan 8.150 nan 0.000 0.493 10 N N -1.044 117.589 118.700 -0.112 0.000 2.547 10 N HA 0.200 4.939 4.740 -0.001 0.000 0.285 10 N C -1.001 174.541 175.510 0.054 0.000 1.600 10 N CA 0.030 53.063 53.050 -0.029 0.000 0.872 10 N CB 0.152 38.666 38.487 0.046 0.000 1.412 10 N HN 0.536 nan 8.380 nan 0.000 0.489 11 H N -0.774 118.311 119.070 0.025 0.000 2.903 11 H HA -0.127 4.428 4.556 -0.001 0.000 0.285 11 H C 0.680 176.042 175.328 0.056 0.000 1.231 11 H CA 1.061 57.130 56.048 0.035 0.000 1.135 11 H CB -1.212 28.568 29.762 0.030 0.000 1.328 11 H HN 0.449 nan 8.280 nan 0.000 0.388 12 E N 0.357 120.627 120.200 0.117 0.000 2.150 12 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 12 E C 0.664 177.386 176.600 0.203 0.000 0.985 12 E CA 0.809 57.305 56.400 0.159 0.000 0.814 12 E CB 0.315 30.108 29.700 0.155 0.000 0.752 12 E HN 0.579 nan 8.360 nan 0.000 0.466 13 I N 1.995 122.652 120.570 0.146 0.000 2.505 13 I HA -0.047 4.123 4.170 -0.001 0.000 0.287 13 I C 1.129 177.333 176.117 0.144 0.000 1.104 13 I CA -0.148 61.245 61.300 0.156 0.000 1.387 13 I CB 0.796 38.841 38.000 0.074 0.000 1.404 13 I HN -0.045 nan 8.210 nan 0.000 0.528 14 K N 5.835 126.323 120.400 0.147 0.000 2.168 14 K HA 0.122 4.442 4.320 -0.001 0.000 0.201 14 K C 0.115 176.768 176.600 0.088 0.000 1.049 14 K CA 1.021 57.371 56.287 0.105 0.000 0.974 14 K CB 0.081 32.628 32.500 0.079 0.000 0.792 14 K HN 0.626 nan 8.250 nan 0.000 0.463 15 K N -0.527 119.928 120.400 0.092 0.000 2.557 15 K HA 0.399 4.718 4.320 -0.001 0.000 0.257 15 K C -1.208 175.439 176.600 0.079 0.000 0.933 15 K CA -0.663 55.669 56.287 0.076 0.000 0.820 15 K CB 2.020 34.556 32.500 0.059 0.000 1.330 15 K HN -0.281 nan 8.250 nan 0.000 0.432 16 V N 3.768 123.724 119.914 0.070 0.000 2.384 16 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 16 V C -0.705 175.422 176.094 0.057 0.000 1.020 16 V CA -0.875 61.464 62.300 0.065 0.000 0.850 16 V CB 1.222 33.083 31.823 0.063 0.000 0.987 16 V HN 0.598 nan 8.190 nan 0.000 0.436 17 L N 6.135 127.384 121.223 0.044 0.000 2.305 17 L HA 0.611 4.950 4.340 -0.001 0.000 0.284 17 L C -0.280 176.588 176.870 -0.003 0.000 1.013 17 L CA -0.426 54.432 54.840 0.029 0.000 0.819 17 L CB 1.594 43.667 42.059 0.024 0.000 1.227 17 L HN 0.361 nan 8.230 nan 0.000 0.417 18 V N 5.086 125.000 119.914 -0.001 0.000 2.376 18 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 18 V C -2.160 173.915 176.094 -0.031 0.000 1.015 18 V CA -1.756 60.502 62.300 -0.069 0.000 0.834 18 V CB 1.970 33.782 31.823 -0.019 0.000 1.001 18 V HN 0.573 nan 8.190 nan 0.000 0.428 19 P HA 0.182 nan 4.420 nan 0.000 0.260 19 P C 1.043 178.358 177.300 0.025 0.000 1.185 19 P CA 1.505 64.597 63.100 -0.014 0.000 0.763 19 P CB 0.508 32.188 31.700 -0.033 0.000 0.776 20 G N 1.327 110.162 108.800 0.058 0.000 2.175 20 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 20 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 20 G C 0.119 175.099 174.900 0.135 0.000 0.982 20 G CA -0.116 45.040 45.100 0.093 0.000 0.641 20 G HN 0.651 nan 8.290 nan 0.000 0.527 21 c N -0.107 118.575 118.600 0.136 0.000 2.848 21 c HA 0.999 5.568 4.570 -0.001 0.000 0.317 21 c C -0.125 174.082 174.090 0.195 0.000 1.260 21 c CA -0.053 56.366 56.329 0.151 0.000 1.656 21 c CB 1.427 44.017 42.510 0.132 0.000 2.174 21 c HN 1.010 nan 8.230 nan 0.000 0.479 22 H N -1.498 117.591 119.070 0.032 0.000 3.112 22 H HA 0.589 5.144 4.556 -0.001 0.000 0.347 22 H C 0.078 175.404 175.328 -0.004 0.000 1.188 22 H CA 0.267 56.325 56.048 0.017 0.000 1.240 22 H CB 0.376 30.145 29.762 0.012 0.000 1.920 22 H HN 1.388 nan 8.280 nan 0.000 0.535 23 G N 1.034 109.800 108.800 -0.056 0.000 2.614 23 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.303 23 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.303 23 G C 0.571 175.335 174.900 -0.226 0.000 1.270 23 G CA 0.479 45.513 45.100 -0.109 0.000 0.988 23 G HN 1.043 nan 8.290 nan 0.000 0.551 24 S N 1.482 116.983 115.700 -0.333 0.000 2.568 24 S HA 0.267 4.737 4.470 -0.001 0.000 0.232 24 S C 0.579 174.750 174.600 -0.715 0.000 0.975 24 S CA 0.135 57.945 58.200 -0.650 0.000 0.949 24 S CB 0.190 63.100 63.200 -0.482 0.000 0.829 24 S HN 0.508 nan 8.310 nan 0.000 0.479 25 E N 2.686 122.586 120.200 -0.501 0.000 2.398 25 E HA 0.111 4.460 4.350 -0.001 0.000 0.263 25 E C -2.567 173.893 176.600 -0.233 0.000 1.046 25 E CA -1.870 54.320 56.400 -0.349 0.000 0.908 25 E CB 0.046 29.521 29.700 -0.375 0.000 0.963 25 E HN 0.039 nan 8.360 nan 0.000 0.431 26 P HA -0.133 nan 4.420 nan 0.000 0.255 26 P C -0.615 176.686 177.300 0.001 0.000 1.161 26 P CA 0.250 63.342 63.100 -0.012 0.000 0.768 26 P CB 0.131 31.831 31.700 -0.001 0.000 0.746 27 c N 7.344 125.969 118.600 0.041 0.000 2.246 27 c HA 0.358 4.927 4.570 -0.001 0.000 0.329 27 c C -0.014 174.102 174.090 0.043 0.000 1.221 27 c CA -0.841 55.532 56.329 0.073 0.000 1.697 27 c CB -1.440 41.148 42.510 0.131 0.000 2.312 27 c HN 0.388 nan 8.230 nan 0.000 0.509 28 I N 7.875 128.457 120.570 0.021 0.000 2.352 28 I HA 0.308 4.478 4.170 -0.001 0.000 0.290 28 I C 0.417 176.428 176.117 -0.176 0.000 1.036 28 I CA -0.355 60.873 61.300 -0.121 0.000 1.336 28 I CB 0.658 38.543 38.000 -0.192 0.000 1.407 28 I HN 0.549 nan 8.210 nan 0.000 0.497 29 I N 6.373 126.810 120.570 -0.222 0.000 2.307 29 I HA 0.188 4.358 4.170 -0.001 0.000 0.289 29 I C 0.208 176.190 176.117 -0.224 0.000 1.021 29 I CA -0.497 60.701 61.300 -0.169 0.000 1.224 29 I CB 0.527 38.392 38.000 -0.225 0.000 1.376 29 I HN 0.402 nan 8.210 nan 0.000 0.470 30 H N 6.874 125.979 119.070 0.059 0.000 2.562 30 H HA 0.323 4.878 4.556 -0.001 0.000 0.314 30 H C -0.017 175.312 175.328 0.001 0.000 1.079 30 H CA -0.663 55.403 56.048 0.031 0.000 1.349 30 H CB 0.838 30.623 29.762 0.039 0.000 1.432 30 H HN 0.426 nan 8.280 nan 0.000 0.479 31 R N 0.743 121.293 120.500 0.082 0.000 2.583 31 R HA 0.048 4.387 4.340 -0.001 0.000 0.274 31 R C 1.171 177.476 176.300 0.009 0.000 0.998 31 R CA 1.118 57.229 56.100 0.018 0.000 1.081 31 R CB 0.138 30.447 30.300 0.015 0.000 0.940 31 R HN 1.070 nan 8.270 nan 0.000 0.413 32 G N 1.640 110.411 108.800 -0.048 0.000 2.184 32 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.264 32 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.264 32 G C -0.108 174.764 174.900 -0.045 0.000 0.975 32 G CA 0.306 45.374 45.100 -0.053 0.000 0.642 32 G HN 0.506 nan 8.290 nan 0.000 0.536 33 K N 0.764 121.150 120.400 -0.022 0.000 2.328 33 K HA 0.551 4.870 4.320 -0.001 0.000 0.246 33 K C -2.587 174.018 176.600 0.008 0.000 0.955 33 K CA -2.194 54.097 56.287 0.007 0.000 0.817 33 K CB 2.616 35.156 32.500 0.067 0.000 1.208 33 K HN -0.031 nan 8.250 nan 0.000 0.432 34 P HA 0.008 nan 4.420 nan 0.000 0.269 34 P C -1.088 176.319 177.300 0.178 0.000 1.209 34 P CA 0.019 63.143 63.100 0.041 0.000 0.776 34 P CB 0.307 32.009 31.700 0.005 0.000 0.876 35 F N 2.661 122.656 119.950 0.074 0.000 2.500 35 F HA 0.306 4.832 4.527 -0.001 0.000 0.349 35 F C -0.297 175.602 175.800 0.165 0.000 1.127 35 F CA -0.609 57.489 58.000 0.162 0.000 0.998 35 F CB 1.379 40.557 39.000 0.297 0.000 1.237 35 F HN 0.219 nan 8.300 nan 0.000 0.439 36 Q N 6.717 126.302 119.800 -0.358 0.000 2.235 36 Q HA 0.717 5.057 4.340 -0.001 0.000 0.250 36 Q C -1.063 174.665 176.000 -0.454 0.000 0.909 36 Q CA -0.931 54.708 55.803 -0.273 0.000 0.910 36 Q CB 2.519 31.168 28.738 -0.148 0.000 1.223 36 Q HN 0.775 nan 8.270 nan 0.000 0.432 37 L N -1.790 119.309 121.223 -0.206 0.000 2.415 37 L HA 0.771 5.110 4.340 -0.001 0.000 0.256 37 L C -1.264 175.601 176.870 -0.009 0.000 1.010 37 L CA -0.900 53.860 54.840 -0.133 0.000 0.826 37 L CB 2.548 44.567 42.059 -0.066 0.000 1.405 37 L HN 0.648 nan 8.230 nan 0.000 0.410 38 E N 1.321 121.527 120.200 0.009 0.000 2.292 38 E HA 0.806 5.155 4.350 -0.001 0.000 0.272 38 E C -1.814 174.827 176.600 0.068 0.000 0.881 38 E CA -0.882 55.547 56.400 0.048 0.000 0.754 38 E CB 2.334 32.056 29.700 0.037 0.000 1.201 38 E HN 1.049 nan 8.360 nan 0.000 0.425 39 A N 2.666 125.549 122.820 0.104 0.000 2.414 39 A HA 0.647 4.967 4.320 -0.001 0.000 0.306 39 A C -1.039 176.660 177.584 0.192 0.000 1.054 39 A CA -0.646 51.472 52.037 0.135 0.000 0.724 39 A CB 1.572 20.649 19.000 0.129 0.000 1.267 39 A HN 0.555 nan 8.150 nan 0.000 0.418 40 V N 0.497 120.519 119.914 0.179 0.000 2.444 40 V HA 0.947 5.066 4.120 -0.001 0.000 0.294 40 V C -0.794 175.439 176.094 0.231 0.000 1.022 40 V CA -0.722 61.668 62.300 0.151 0.000 0.850 40 V CB 0.374 32.234 31.823 0.061 0.000 0.992 40 V HN 1.333 nan 8.190 nan 0.000 0.426 41 F N 1.226 121.225 119.950 0.082 0.000 2.629 41 F HA 0.836 5.362 4.527 -0.001 0.000 0.316 41 F C -0.597 175.267 175.800 0.108 0.000 1.081 41 F CA -1.226 56.824 58.000 0.083 0.000 0.954 41 F CB 1.937 40.982 39.000 0.076 0.000 1.337 41 F HN 0.707 nan 8.300 nan 0.000 0.474 42 E N 1.742 122.027 120.200 0.142 0.000 2.151 42 E HA 0.642 4.992 4.350 -0.001 0.000 0.275 42 E C -0.851 175.889 176.600 0.234 0.000 0.936 42 E CA -1.139 55.289 56.400 0.048 0.000 0.777 42 E CB 1.667 31.404 29.700 0.061 0.000 1.108 42 E HN 1.039 nan 8.360 nan 0.000 0.401 43 A N 3.978 126.921 122.820 0.205 0.000 2.488 43 A HA 0.043 4.363 4.320 -0.001 0.000 0.249 43 A C 0.458 178.156 177.584 0.190 0.000 1.083 43 A CA -0.301 51.917 52.037 0.302 0.000 0.768 43 A CB 0.015 19.198 19.000 0.306 0.000 1.017 43 A HN 0.797 nan 8.150 nan 0.000 0.496 44 N N 0.920 119.721 118.700 0.169 0.000 2.268 44 N HA 0.073 4.813 4.740 -0.001 0.000 0.204 44 N C -0.101 175.456 175.510 0.079 0.000 1.124 44 N CA 0.289 53.403 53.050 0.107 0.000 0.838 44 N CB 0.056 38.598 38.487 0.091 0.000 0.994 44 N HN 0.817 nan 8.380 nan 0.000 0.489 45 Q N -1.657 118.194 119.800 0.085 0.000 2.721 45 Q HA 0.315 4.655 4.340 -0.001 0.000 0.282 45 Q C -1.901 174.136 176.000 0.062 0.000 0.932 45 Q CA -0.903 54.936 55.803 0.059 0.000 0.816 45 Q CB 0.323 29.086 28.738 0.042 0.000 1.506 45 Q HN -0.124 nan 8.270 nan 0.000 0.399 46 N N 1.311 120.038 118.700 0.045 0.000 2.458 46 N HA 0.375 5.115 4.740 -0.001 0.000 0.270 46 N C -1.133 174.390 175.510 0.022 0.000 1.102 46 N CA 0.202 53.275 53.050 0.038 0.000 0.967 46 N CB 1.743 40.249 38.487 0.033 0.000 1.078 46 N HN 0.636 nan 8.380 nan 0.000 0.471 47 T N 0.473 115.034 114.554 0.011 0.000 3.041 47 T HA 0.235 4.584 4.350 -0.001 0.000 0.321 47 T C 0.466 175.154 174.700 -0.020 0.000 1.184 47 T CA -0.612 61.485 62.100 -0.005 0.000 1.050 47 T CB 1.030 69.894 68.868 -0.007 0.000 1.159 47 T HN 0.368 nan 8.240 nan 0.000 0.469 48 K N 1.393 121.782 120.400 -0.019 0.000 2.305 48 K HA 0.133 4.453 4.320 -0.001 0.000 0.199 48 K C 0.917 177.495 176.600 -0.037 0.000 1.047 48 K CA 0.680 56.952 56.287 -0.024 0.000 0.976 48 K CB 0.222 32.712 32.500 -0.016 0.000 0.765 48 K HN 0.744 nan 8.250 nan 0.000 0.474 49 T N -1.971 112.559 114.554 -0.040 0.000 2.912 49 T HA 0.726 5.076 4.350 -0.001 0.000 0.288 49 T C -0.785 173.878 174.700 -0.061 0.000 1.030 49 T CA -1.120 60.948 62.100 -0.053 0.000 1.020 49 T CB 2.173 71.011 68.868 -0.049 0.000 1.056 49 T HN -0.013 nan 8.240 nan 0.000 0.480 50 A N 2.399 125.173 122.820 -0.076 0.000 2.684 50 A HA 0.630 4.949 4.320 -0.001 0.000 0.289 50 A C -0.832 176.693 177.584 -0.097 0.000 1.139 50 A CA -0.986 51.002 52.037 -0.083 0.000 0.793 50 A CB 0.730 19.688 19.000 -0.070 0.000 1.334 50 A HN 0.559 nan 8.150 nan 0.000 0.408 51 K N 2.151 122.493 120.400 -0.097 0.000 2.244 51 K HA 0.625 4.945 4.320 -0.001 0.000 0.260 51 K C -0.762 175.774 176.600 -0.106 0.000 0.951 51 K CA -0.390 55.839 56.287 -0.097 0.000 0.826 51 K CB 1.872 34.323 32.500 -0.081 0.000 1.108 51 K HN 0.639 nan 8.250 nan 0.000 0.433 52 I N 2.144 122.648 120.570 -0.110 0.000 2.353 52 I HA 0.176 4.345 4.170 -0.001 0.000 0.293 52 I C 0.163 176.214 176.117 -0.110 0.000 0.992 52 I CA -0.330 60.894 61.300 -0.128 0.000 1.268 52 I CB 1.051 38.959 38.000 -0.154 0.000 1.387 52 I HN 0.347 nan 8.210 nan 0.000 0.478 53 E N 6.998 127.131 120.200 -0.112 0.000 2.199 53 E HA 0.590 4.940 4.350 -0.001 0.000 0.265 53 E C -1.085 175.447 176.600 -0.114 0.000 0.882 53 E CA -0.540 55.801 56.400 -0.098 0.000 0.759 53 E CB 2.505 32.156 29.700 -0.083 0.000 1.148 53 E HN 0.430 nan 8.360 nan 0.000 0.412 54 I N 2.615 123.115 120.570 -0.116 0.000 2.433 54 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 54 I C -0.405 175.643 176.117 -0.114 0.000 1.001 54 I CA -0.816 60.402 61.300 -0.137 0.000 1.119 54 I CB 1.736 39.624 38.000 -0.186 0.000 1.289 54 I HN 0.275 nan 8.210 nan 0.000 0.438 55 K N 5.127 125.459 120.400 -0.114 0.000 2.507 55 K HA 0.794 5.113 4.320 -0.001 0.000 0.252 55 K C -1.475 175.062 176.600 -0.104 0.000 0.943 55 K CA -0.388 55.843 56.287 -0.093 0.000 0.808 55 K CB 1.894 34.348 32.500 -0.077 0.000 1.142 55 K HN 0.760 nan 8.250 nan 0.000 0.426 56 A N 2.331 125.092 122.820 -0.097 0.000 2.355 56 A HA 0.637 4.957 4.320 -0.001 0.000 0.317 56 A C -0.994 176.549 177.584 -0.069 0.000 1.094 56 A CA -0.697 51.280 52.037 -0.099 0.000 0.764 56 A CB 1.394 20.322 19.000 -0.121 0.000 1.230 56 A HN 0.706 nan 8.150 nan 0.000 0.448 57 S N 1.391 117.051 115.700 -0.066 0.000 2.532 57 S HA 0.729 5.199 4.470 -0.001 0.000 0.299 57 S C -0.970 173.602 174.600 -0.047 0.000 1.105 57 S CA -0.464 57.706 58.200 -0.050 0.000 1.018 57 S CB 0.921 64.092 63.200 -0.048 0.000 1.021 57 S HN 0.452 nan 8.310 nan 0.000 0.483 58 I N 2.980 123.529 120.570 -0.034 0.000 2.330 58 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 58 I C -0.188 175.915 176.117 -0.024 0.000 1.001 58 I CA 0.205 61.488 61.300 -0.029 0.000 1.193 58 I CB 0.922 38.911 38.000 -0.019 0.000 1.345 58 I HN 0.792 nan 8.210 nan 0.000 0.461 59 D N 5.785 126.170 120.400 -0.026 0.000 2.686 59 D HA -0.222 4.418 4.640 -0.001 0.000 0.235 59 D C 1.235 177.522 176.300 -0.022 0.000 1.160 59 D CA 1.268 55.255 54.000 -0.022 0.000 0.645 59 D CB -0.813 39.977 40.800 -0.016 0.000 1.039 59 D HN 1.134 nan 8.370 nan 0.000 0.423 60 G N -1.016 107.767 108.800 -0.027 0.000 2.184 60 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.264 60 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.264 60 G C 0.347 175.232 174.900 -0.024 0.000 0.975 60 G CA 0.561 45.645 45.100 -0.026 0.000 0.642 60 G HN 0.491 nan 8.290 nan 0.000 0.536 61 L N 0.638 121.848 121.223 -0.022 0.000 2.295 61 L HA 0.491 4.831 4.340 -0.001 0.000 0.285 61 L C 0.641 177.497 176.870 -0.022 0.000 1.035 61 L CA -0.772 54.056 54.840 -0.019 0.000 0.806 61 L CB 1.705 43.756 42.059 -0.014 0.000 1.214 61 L HN 0.269 nan 8.230 nan 0.000 0.426 62 E N 2.412 122.599 120.200 -0.023 0.000 2.324 62 E HA 0.258 4.607 4.350 -0.001 0.000 0.271 62 E C -1.258 175.331 176.600 -0.018 0.000 1.028 62 E CA -0.233 56.151 56.400 -0.026 0.000 0.890 62 E CB 1.552 31.236 29.700 -0.026 0.000 1.004 62 E HN 0.329 nan 8.360 nan 0.000 0.431 63 V N 4.214 124.117 119.914 -0.019 0.000 2.680 63 V HA 0.196 4.315 4.120 -0.001 0.000 0.309 63 V C -0.863 175.230 176.094 -0.003 0.000 1.052 63 V CA -0.808 61.489 62.300 -0.005 0.000 0.908 63 V CB 2.149 33.974 31.823 0.003 0.000 1.001 63 V HN 0.868 nan 8.190 nan 0.000 0.431 64 D N 3.627 124.035 120.400 0.013 0.000 2.424 64 D HA 0.257 4.897 4.640 -0.001 0.000 0.244 64 D C -0.488 175.841 176.300 0.048 0.000 1.134 64 D CA 0.322 54.335 54.000 0.022 0.000 0.881 64 D CB 1.256 42.075 40.800 0.032 0.000 1.191 64 D HN 0.350 nan 8.370 nan 0.000 0.445 65 V N 6.625 126.558 119.914 0.032 0.000 2.294 65 V HA 0.344 4.464 4.120 -0.001 0.000 0.272 65 V C -1.687 174.496 176.094 0.148 0.000 1.027 65 V CA -1.261 61.080 62.300 0.069 0.000 0.823 65 V CB 0.689 32.441 31.823 -0.118 0.000 1.030 65 V HN 0.624 nan 8.190 nan 0.000 0.457 66 P HA 0.381 nan 4.420 nan 0.000 0.276 66 P C 0.765 178.292 177.300 0.377 0.000 1.261 66 P CA 0.325 63.567 63.100 0.238 0.000 0.800 66 P CB 1.144 32.951 31.700 0.179 0.000 1.066 67 G N -0.100 108.867 108.800 0.278 0.000 2.147 67 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.244 67 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.244 67 G C -0.087 175.061 174.900 0.413 0.000 1.005 67 G CA -0.327 44.964 45.100 0.318 0.000 0.713 67 G HN 0.459 nan 8.290 nan 0.000 0.515 68 I N 1.036 121.779 120.570 0.288 0.000 2.354 68 I HA 0.324 4.494 4.170 -0.001 0.000 0.292 68 I C -0.140 176.072 176.117 0.157 0.000 0.989 68 I CA -1.457 59.958 61.300 0.191 0.000 1.188 68 I CB 1.485 39.487 38.000 0.004 0.000 1.342 68 I HN 0.091 nan 8.210 nan 0.000 0.457 69 D N 9.551 130.075 120.400 0.206 0.000 2.325 69 D HA 0.195 4.834 4.640 -0.001 0.000 0.251 69 D C -1.387 174.967 176.300 0.090 0.000 1.196 69 D CA -1.796 52.340 54.000 0.227 0.000 0.866 69 D CB 1.558 42.646 40.800 0.481 0.000 1.101 69 D HN 0.270 nan 8.370 nan 0.000 0.476 70 P HA -0.108 nan 4.420 nan 0.000 0.223 70 P C 0.234 177.492 177.300 -0.070 0.000 1.151 70 P CA 0.271 63.352 63.100 -0.032 0.000 0.787 70 P CB 0.249 31.932 31.700 -0.027 0.000 0.788 71 N N 0.698 119.330 118.700 -0.113 0.000 2.482 71 N HA 0.226 4.966 4.740 -0.001 0.000 0.242 71 N C 1.048 176.459 175.510 -0.164 0.000 1.100 71 N CA -0.071 52.819 53.050 -0.267 0.000 0.946 71 N CB 0.445 38.528 38.487 -0.673 0.000 1.227 71 N HN -0.112 nan 8.380 nan 0.000 0.508 72 A N 2.568 125.352 122.820 -0.059 0.000 2.125 72 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 72 A C 2.010 179.626 177.584 0.054 0.000 1.156 72 A CA 0.718 52.797 52.037 0.069 0.000 0.671 72 A CB -0.430 18.572 19.000 0.003 0.000 0.794 72 A HN 0.766 nan 8.150 nan 0.000 0.459 73 c N -0.932 117.617 118.600 -0.085 0.000 2.522 73 c HA 0.043 4.612 4.570 -0.001 0.000 0.271 73 c C 2.191 176.246 174.090 -0.059 0.000 1.425 73 c CA 0.295 56.584 56.329 -0.067 0.000 1.751 73 c CB -1.701 40.760 42.510 -0.082 0.000 1.775 73 c HN 0.654 nan 8.230 nan 0.000 0.557 74 H N -0.546 118.365 119.070 -0.265 0.000 2.428 74 H HA -0.032 4.524 4.556 -0.001 0.000 0.296 74 H C 1.316 176.255 175.328 -0.648 0.000 1.062 74 H CA 1.388 57.113 56.048 -0.539 0.000 1.350 74 H CB -0.252 29.020 29.762 -0.817 0.000 1.403 74 H HN 0.616 nan 8.280 nan 0.000 0.533 75 Y N -1.217 119.197 120.300 0.190 0.000 2.458 75 Y HA 0.335 4.885 4.550 -0.001 0.000 0.256 75 Y C 0.711 176.687 175.900 0.126 0.000 1.159 75 Y CA -0.121 58.074 58.100 0.159 0.000 1.261 75 Y CB 0.407 38.983 38.460 0.194 0.000 1.119 75 Y HN -0.026 nan 8.280 nan 0.000 0.524 76 M N 0.321 120.018 119.600 0.163 0.000 2.719 76 M HA 0.368 4.847 4.480 -0.001 0.000 0.291 76 M C -0.681 175.658 176.300 0.065 0.000 1.264 76 M CA -1.197 54.179 55.300 0.128 0.000 0.811 76 M CB 1.746 34.399 32.600 0.088 0.000 1.756 76 M HN -0.254 nan 8.290 nan 0.000 0.464 77 K N 1.141 121.585 120.400 0.073 0.000 2.180 77 K HA 0.376 4.696 4.320 -0.001 0.000 0.250 77 K C -1.112 175.489 176.600 0.002 0.000 1.135 77 K CA -0.077 56.247 56.287 0.061 0.000 1.037 77 K CB -0.406 32.165 32.500 0.118 0.000 1.624 77 K HN 0.571 nan 8.250 nan 0.000 0.382 78 c N 3.020 121.602 118.600 -0.030 0.000 2.520 78 c HA 0.430 4.999 4.570 -0.001 0.000 0.376 78 c C -1.543 172.540 174.090 -0.013 0.000 1.268 78 c CA -0.873 55.423 56.329 -0.056 0.000 2.414 78 c CB 0.163 42.638 42.510 -0.058 0.000 2.521 78 c HN 0.655 nan 8.230 nan 0.000 0.618 79 P HA 0.361 nan 4.420 nan 0.000 0.274 79 P C -0.938 176.336 177.300 -0.043 0.000 1.237 79 P CA -0.225 62.859 63.100 -0.026 0.000 0.793 79 P CB 0.296 31.994 31.700 -0.003 0.000 0.977 80 L N 0.696 121.865 121.223 -0.090 0.000 2.350 80 L HA 0.363 4.703 4.340 -0.001 0.000 0.275 80 L C -0.123 176.787 176.870 0.066 0.000 1.099 80 L CA -0.937 53.823 54.840 -0.133 0.000 0.808 80 L CB 0.963 42.880 42.059 -0.236 0.000 1.149 80 L HN 0.056 nan 8.230 nan 0.000 0.442 81 V N 2.682 122.733 119.914 0.229 0.000 2.370 81 V HA 0.186 4.306 4.120 -0.001 0.000 0.283 81 V C 0.274 176.469 176.094 0.168 0.000 1.023 81 V CA -0.898 61.505 62.300 0.172 0.000 0.857 81 V CB 1.448 33.360 31.823 0.148 0.000 0.985 81 V HN 0.652 nan 8.190 nan 0.000 0.443 82 K N 3.394 123.857 120.400 0.105 0.000 2.484 82 K HA 0.292 4.611 4.320 -0.001 0.000 0.280 82 K C 1.242 177.880 176.600 0.064 0.000 1.013 82 K CA 1.278 57.618 56.287 0.089 0.000 1.029 82 K CB 0.025 32.562 32.500 0.061 0.000 0.902 82 K HN 1.096 nan 8.250 nan 0.000 0.481 83 G N 2.466 111.302 108.800 0.060 0.000 2.225 83 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 83 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 83 G C -0.089 174.796 174.900 -0.026 0.000 0.988 83 G CA 0.075 45.187 45.100 0.021 0.000 0.625 83 G HN 0.639 nan 8.290 nan 0.000 0.527 84 Q N 0.376 120.152 119.800 -0.041 0.000 2.306 84 Q HA 0.475 4.815 4.340 -0.001 0.000 0.241 84 Q C 0.057 175.841 176.000 -0.360 0.000 0.948 84 Q CA -0.089 55.582 55.803 -0.220 0.000 0.886 84 Q CB 0.785 29.340 28.738 -0.305 0.000 1.227 84 Q HN 0.509 nan 8.270 nan 0.000 0.457 85 Q N 1.673 121.180 119.800 -0.487 0.000 2.271 85 Q HA 0.340 4.680 4.340 -0.001 0.000 0.258 85 Q C -1.347 174.192 176.000 -0.769 0.000 0.936 85 Q CA -0.232 55.282 55.803 -0.482 0.000 0.909 85 Q CB 1.044 29.625 28.738 -0.263 0.000 1.253 85 Q HN 0.473 nan 8.270 nan 0.000 0.440 86 Y N 0.339 120.326 120.300 -0.521 0.000 2.468 86 Y HA 0.281 4.830 4.550 -0.001 0.000 0.342 86 Y C -0.071 175.667 175.900 -0.271 0.000 1.021 86 Y CA -0.879 56.964 58.100 -0.429 0.000 1.079 86 Y CB 1.676 39.794 38.460 -0.570 0.000 1.226 86 Y HN 0.505 nan 8.280 nan 0.000 0.460 87 D N 2.864 123.305 120.400 0.069 0.000 2.375 87 D HA 0.378 5.018 4.640 -0.001 0.000 0.247 87 D C -1.495 174.913 176.300 0.181 0.000 1.061 87 D CA -0.320 53.745 54.000 0.108 0.000 0.834 87 D CB 1.715 42.551 40.800 0.060 0.000 1.247 87 D HN 0.649 nan 8.370 nan 0.000 0.489 88 I N 2.535 123.230 120.570 0.208 0.000 2.498 88 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 88 I C -1.158 175.051 176.117 0.152 0.000 1.032 88 I CA -0.653 60.769 61.300 0.204 0.000 1.073 88 I CB 1.355 39.498 38.000 0.238 0.000 1.251 88 I HN 0.143 nan 8.210 nan 0.000 0.426 89 K N 6.775 127.263 120.400 0.147 0.000 2.292 89 K HA 0.444 4.764 4.320 -0.001 0.000 0.257 89 K C -1.878 174.808 176.600 0.144 0.000 0.940 89 K CA -0.759 55.597 56.287 0.115 0.000 0.811 89 K CB 2.439 34.987 32.500 0.082 0.000 1.120 89 K HN 0.495 nan 8.250 nan 0.000 0.428 90 Y N 0.322 120.595 120.300 -0.046 0.000 2.479 90 Y HA 0.196 4.746 4.550 -0.000 0.000 0.338 90 Y C -1.127 174.764 175.900 -0.014 0.000 1.055 90 Y CA -0.477 57.574 58.100 -0.081 0.000 1.023 90 Y CB 2.176 40.562 38.460 -0.122 0.000 1.287 90 Y HN 0.452 nan 8.280 nan 0.000 0.447 91 T N 5.371 119.745 114.554 -0.301 0.000 2.756 91 T HA 0.144 4.494 4.350 -0.001 0.000 0.290 91 T C -1.372 173.285 174.700 -0.071 0.000 0.985 91 T CA -0.238 61.788 62.100 -0.122 0.000 0.955 91 T CB 0.240 69.034 68.868 -0.123 0.000 0.930 91 T HN 0.535 nan 8.240 nan 0.000 0.451 92 W N 4.362 125.701 121.300 0.064 0.000 2.390 92 W HA 0.387 5.046 4.660 -0.000 0.000 0.312 92 W C -0.404 176.189 176.519 0.123 0.000 1.123 92 W CA -1.095 56.347 57.345 0.160 0.000 1.202 92 W CB 0.589 30.245 29.460 0.326 0.000 1.251 92 W HN 0.459 nan 8.180 nan 0.000 0.511 93 N N 5.325 123.687 118.700 -0.564 0.000 2.406 93 N HA 0.088 4.828 4.740 -0.001 0.000 0.251 93 N C -0.907 173.954 175.510 -1.082 0.000 1.069 93 N CA -0.210 52.492 53.050 -0.581 0.000 0.947 93 N CB 1.297 39.575 38.487 -0.349 0.000 1.111 93 N HN 0.156 nan 8.380 nan 0.000 0.497 94 V N 4.829 124.257 119.914 -0.810 0.000 2.446 94 V HA 0.084 4.203 4.120 -0.001 0.000 0.276 94 V C -1.797 174.028 176.094 -0.449 0.000 1.030 94 V CA -1.241 60.570 62.300 -0.816 0.000 1.033 94 V CB 0.181 31.817 31.823 -0.312 0.000 0.993 94 V HN 0.444 nan 8.190 nan 0.000 0.477 95 P HA -0.029 nan 4.420 nan 0.000 0.263 95 P C 0.770 178.006 177.300 -0.107 0.000 1.175 95 P CA 0.184 63.179 63.100 -0.175 0.000 0.761 95 P CB 0.521 32.174 31.700 -0.078 0.000 0.794 96 K N 2.521 122.875 120.400 -0.077 0.000 2.280 96 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 96 K C 1.182 177.768 176.600 -0.024 0.000 1.047 96 K CA 1.243 57.504 56.287 -0.044 0.000 0.942 96 K CB -0.190 32.289 32.500 -0.035 0.000 0.739 96 K HN 0.300 nan 8.250 nan 0.000 0.457 97 I N 0.469 121.027 120.570 -0.021 0.000 3.976 97 I HA 0.157 4.327 4.170 -0.001 0.000 0.337 97 I C -0.268 175.851 176.117 0.003 0.000 1.359 97 I CA -0.250 61.047 61.300 -0.006 0.000 1.098 97 I CB 0.104 38.101 38.000 -0.005 0.000 1.027 97 I HN 0.012 nan 8.210 nan 0.000 0.394 98 A N 2.295 125.117 122.820 0.003 0.000 2.540 98 A HA 0.333 4.653 4.320 -0.001 0.000 0.239 98 A C -2.179 175.414 177.584 0.016 0.000 1.061 98 A CA -0.752 51.299 52.037 0.023 0.000 0.758 98 A CB -0.858 18.167 19.000 0.041 0.000 0.991 98 A HN 0.081 nan 8.150 nan 0.000 0.502 99 P HA 0.092 nan 4.420 nan 0.000 0.263 99 P C -0.468 176.835 177.300 0.004 0.000 1.195 99 P CA 0.159 63.265 63.100 0.009 0.000 0.762 99 P CB 0.291 31.995 31.700 0.007 0.000 0.799 100 K N 1.775 122.176 120.400 0.001 0.000 2.382 100 K HA 0.392 4.712 4.320 -0.001 0.000 0.275 100 K C 0.398 176.993 176.600 -0.008 0.000 1.009 100 K CA 0.300 56.584 56.287 -0.004 0.000 0.970 100 K CB 0.320 32.820 32.500 -0.001 0.000 0.934 100 K HN 0.425 nan 8.250 nan 0.000 0.479 101 S N 0.982 116.674 115.700 -0.015 0.000 2.552 101 S HA 0.165 4.634 4.470 -0.001 0.000 0.272 101 S C -0.838 173.749 174.600 -0.021 0.000 1.150 101 S CA -0.716 57.474 58.200 -0.016 0.000 0.849 101 S CB 1.200 64.389 63.200 -0.019 0.000 1.113 101 S HN 0.593 nan 8.310 nan 0.000 0.458 102 E N 1.986 122.176 120.200 -0.017 0.000 2.538 102 E HA 0.190 4.540 4.350 -0.001 0.000 0.207 102 E C -0.302 176.289 176.600 -0.015 0.000 1.002 102 E CA 0.004 56.396 56.400 -0.014 0.000 0.952 102 E CB 0.295 29.992 29.700 -0.006 0.000 1.031 102 E HN 0.621 nan 8.360 nan 0.000 0.476 103 N N 0.786 119.473 118.700 -0.023 0.000 2.727 103 N HA 0.195 4.934 4.740 -0.001 0.000 0.252 103 N C -1.460 174.025 175.510 -0.041 0.000 1.283 103 N CA -0.032 53.000 53.050 -0.029 0.000 0.782 103 N CB 1.070 39.543 38.487 -0.024 0.000 1.199 103 N HN -0.255 nan 8.380 nan 0.000 0.520 104 V N 2.405 122.287 119.914 -0.053 0.000 2.495 104 V HA 0.510 4.630 4.120 -0.001 0.000 0.298 104 V C -0.201 175.841 176.094 -0.086 0.000 1.031 104 V CA -0.667 61.593 62.300 -0.066 0.000 0.871 104 V CB 1.794 33.574 31.823 -0.071 0.000 0.988 104 V HN 0.189 nan 8.190 nan 0.000 0.432 105 V N 5.231 125.093 119.914 -0.087 0.000 2.483 105 V HA 0.509 4.629 4.120 -0.001 0.000 0.297 105 V C -0.441 175.592 176.094 -0.102 0.000 1.027 105 V CA -0.568 61.673 62.300 -0.098 0.000 0.855 105 V CB 1.975 33.745 31.823 -0.087 0.000 0.995 105 V HN 0.606 nan 8.190 nan 0.000 0.424 106 V N 3.707 123.554 119.914 -0.112 0.000 2.448 106 V HA 0.542 4.662 4.120 -0.001 0.000 0.295 106 V C 0.132 176.160 176.094 -0.110 0.000 1.025 106 V CA -0.278 61.948 62.300 -0.124 0.000 0.859 106 V CB 2.081 33.816 31.823 -0.146 0.000 0.988 106 V HN 0.910 nan 8.190 nan 0.000 0.431 107 T N 4.486 118.974 114.554 -0.110 0.000 2.791 107 T HA 0.522 4.871 4.350 -0.001 0.000 0.288 107 T C -0.456 174.178 174.700 -0.111 0.000 0.999 107 T CA -0.352 61.688 62.100 -0.100 0.000 0.952 107 T CB 1.461 70.277 68.868 -0.088 0.000 0.938 107 T HN 0.675 nan 8.240 nan 0.000 0.444 108 V N 2.908 122.755 119.914 -0.112 0.000 2.495 108 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 108 V C -1.062 174.958 176.094 -0.124 0.000 1.031 108 V CA -0.728 61.496 62.300 -0.126 0.000 0.871 108 V CB 1.485 33.222 31.823 -0.143 0.000 0.988 108 V HN 0.747 nan 8.190 nan 0.000 0.432 109 K N 4.871 125.197 120.400 -0.125 0.000 2.397 109 K HA 0.722 5.041 4.320 -0.001 0.000 0.253 109 K C -1.570 174.948 176.600 -0.137 0.000 0.932 109 K CA -0.740 55.475 56.287 -0.121 0.000 0.795 109 K CB 2.529 34.970 32.500 -0.098 0.000 1.159 109 K HN 0.630 nan 8.250 nan 0.000 0.424 110 V N 4.464 124.282 119.914 -0.159 0.000 2.409 110 V HA 0.396 4.516 4.120 -0.001 0.000 0.291 110 V C -0.263 175.748 176.094 -0.139 0.000 1.020 110 V CA -0.794 61.400 62.300 -0.177 0.000 0.848 110 V CB 1.440 33.100 31.823 -0.273 0.000 0.990 110 V HN 0.698 nan 8.190 nan 0.000 0.430 111 M N 3.768 123.301 119.600 -0.110 0.000 2.336 111 M HA 0.625 5.104 4.480 -0.001 0.000 0.342 111 M C 0.492 176.748 176.300 -0.073 0.000 1.128 111 M CA -0.034 55.217 55.300 -0.082 0.000 1.016 111 M CB 1.593 34.153 32.600 -0.067 0.000 1.665 111 M HN 0.749 nan 8.290 nan 0.000 0.445 112 G N 1.184 109.952 108.800 -0.054 0.000 3.075 112 G HA2 0.411 4.370 3.960 -0.001 0.000 0.253 112 G HA3 0.411 4.370 3.960 -0.001 0.000 0.253 112 G C 0.087 174.969 174.900 -0.030 0.000 1.353 112 G CA -0.397 44.680 45.100 -0.040 0.000 1.051 112 G HN 0.606 nan 8.290 nan 0.000 0.553 113 D N 0.123 120.510 120.400 -0.021 0.000 2.117 113 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 113 D C 0.753 177.045 176.300 -0.013 0.000 0.987 113 D CA 1.131 55.121 54.000 -0.017 0.000 0.829 113 D CB 0.167 40.960 40.800 -0.011 0.000 0.961 113 D HN 0.284 nan 8.370 nan 0.000 0.460 114 D N -0.084 120.312 120.400 -0.008 0.000 2.491 114 D HA 0.379 5.018 4.640 -0.001 0.000 0.228 114 D C 1.121 177.416 176.300 -0.008 0.000 1.183 114 D CA 0.160 54.157 54.000 -0.005 0.000 0.827 114 D CB 0.754 41.555 40.800 0.003 0.000 0.989 114 D HN 0.196 nan 8.370 nan 0.000 0.494 115 G N 0.218 109.008 108.800 -0.016 0.000 2.409 115 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.421 115 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.421 115 G C -0.286 174.596 174.900 -0.029 0.000 1.259 115 G CA -0.533 44.554 45.100 -0.021 0.000 1.011 115 G HN 0.347 nan 8.290 nan 0.000 0.497 116 V N -0.498 119.396 119.914 -0.035 0.000 2.599 116 V HA 0.504 4.624 4.120 -0.001 0.000 0.300 116 V C 1.649 177.716 176.094 -0.046 0.000 1.034 116 V CA 0.595 62.865 62.300 -0.051 0.000 1.115 116 V CB 0.927 32.718 31.823 -0.055 0.000 0.934 116 V HN 0.884 nan 8.190 nan 0.000 0.485 117 L N 3.484 124.663 121.223 -0.074 0.000 2.253 117 L HA 0.566 4.905 4.340 -0.001 0.000 0.205 117 L C 1.128 177.937 176.870 -0.102 0.000 1.078 117 L CA 1.297 56.095 54.840 -0.070 0.000 0.805 117 L CB 0.058 42.042 42.059 -0.124 0.000 0.963 117 L HN 1.001 nan 8.230 nan 0.000 0.459 118 A N -1.736 120.990 122.820 -0.158 0.000 2.594 118 A HA 0.550 4.870 4.320 -0.001 0.000 0.296 118 A C -1.870 175.626 177.584 -0.146 0.000 1.061 118 A CA -0.605 51.331 52.037 -0.167 0.000 0.689 118 A CB 1.457 20.271 19.000 -0.310 0.000 1.280 118 A HN -0.003 nan 8.150 nan 0.000 0.406 119 c N 1.499 120.029 118.600 -0.118 0.000 2.642 119 c HA 0.900 5.470 4.570 -0.001 0.000 0.344 119 c C -0.335 173.697 174.090 -0.097 0.000 1.110 119 c CA 0.661 56.925 56.329 -0.108 0.000 1.298 119 c CB 0.306 42.758 42.510 -0.096 0.000 1.827 119 c HN 2.102 nan 8.230 nan 0.000 0.467 120 A N 5.766 128.532 122.820 -0.090 0.000 2.486 120 A HA 0.878 5.197 4.320 -0.001 0.000 0.300 120 A C -1.407 176.134 177.584 -0.073 0.000 1.048 120 A CA -0.454 51.540 52.037 -0.072 0.000 0.696 120 A CB 1.045 20.013 19.000 -0.053 0.000 1.278 120 A HN 0.830 nan 8.150 nan 0.000 0.405 121 I N 1.567 122.096 120.570 -0.067 0.000 2.406 121 I HA 0.590 4.759 4.170 -0.001 0.000 0.290 121 I C 0.381 176.453 176.117 -0.075 0.000 0.999 121 I CA -0.330 60.925 61.300 -0.075 0.000 1.124 121 I CB 2.002 39.956 38.000 -0.076 0.000 1.289 121 I HN 0.746 nan 8.210 nan 0.000 0.441 122 A N 3.321 126.090 122.820 -0.085 0.000 2.318 122 A HA 0.646 4.966 4.320 -0.001 0.000 0.317 122 A C 0.391 177.882 177.584 -0.155 0.000 1.159 122 A CA -0.368 51.616 52.037 -0.090 0.000 0.799 122 A CB 0.808 19.785 19.000 -0.039 0.000 1.194 122 A HN 0.796 nan 8.150 nan 0.000 0.479 123 T N -1.570 112.809 114.554 -0.292 0.000 3.043 123 T HA 0.202 4.552 4.350 -0.001 0.000 0.272 123 T C 0.451 174.911 174.700 -0.400 0.000 0.990 123 T CA 0.496 62.382 62.100 -0.356 0.000 0.897 123 T CB -0.467 68.157 68.868 -0.407 0.000 1.111 123 T HN 0.694 nan 8.240 nan 0.000 0.529 124 H N 1.107 120.160 119.070 -0.029 0.000 2.549 124 H HA 0.697 5.253 4.556 -0.001 0.000 0.279 124 H C 1.030 176.338 175.328 -0.033 0.000 1.018 124 H CA -0.234 55.796 56.048 -0.030 0.000 1.175 124 H CB 0.400 30.144 29.762 -0.031 0.000 1.485 124 H HN 0.516 nan 8.280 nan 0.000 0.543 125 A N 1.499 124.329 122.820 0.017 0.000 2.354 125 A HA 0.397 4.716 4.320 -0.001 0.000 0.269 125 A C -0.092 177.470 177.584 -0.036 0.000 1.109 125 A CA -0.457 51.567 52.037 -0.021 0.000 0.800 125 A CB 0.448 19.393 19.000 -0.092 0.000 1.045 125 A HN 0.130 nan 8.150 nan 0.000 0.489 126 K N 2.168 122.539 120.400 -0.049 0.000 2.397 126 K HA 0.488 4.807 4.320 -0.001 0.000 0.253 126 K C -1.333 175.216 176.600 -0.085 0.000 0.932 126 K CA -0.187 56.068 56.287 -0.053 0.000 0.795 126 K CB 1.946 34.422 32.500 -0.039 0.000 1.159 126 K HN 0.611 nan 8.250 nan 0.000 0.424 127 I N 4.452 124.982 120.570 -0.067 0.000 2.307 127 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 127 I C 0.414 176.497 176.117 -0.056 0.000 1.021 127 I CA -0.387 60.873 61.300 -0.067 0.000 1.224 127 I CB 0.592 38.572 38.000 -0.033 0.000 1.376 127 I HN 0.283 nan 8.210 nan 0.000 0.470 128 R N 4.268 124.720 120.500 -0.081 0.000 2.922 128 R HA 0.798 5.137 4.340 -0.001 0.000 0.256 128 R C -1.340 174.977 176.300 0.029 0.000 1.138 128 R CA -1.179 54.901 56.100 -0.033 0.000 0.995 128 R CB 1.663 31.940 30.300 -0.037 0.000 1.226 128 R HN 0.461 nan 8.270 nan 0.000 0.481 129 D N 0.000 120.441 120.400 0.068 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 129 D CA 0.000 54.055 54.000 0.091 0.000 0.868 129 D CB 0.000 40.881 40.800 0.135 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683