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 1a3a_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLFKLGAENI FLGRKAATKE EAIRFAGEQL VKGGYVEPEY VQAMLDREKL DATA SEQUENCE TPTYLGESIA VPHGTVEAKD RVLKTGVVFC QYPEGVRFGE EEDDIARLVI DATA SEQUENCE GIAARNNEHI QVITSLTNAL DDESVIERLA HTTSVDEVLE LLAGRK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.412 175.510 -0.164 0.000 1.280 3 N CA 0.000 52.940 53.050 -0.184 0.000 0.885 3 N CB 0.000 38.313 38.487 -0.290 0.000 1.341 4 L N 0.920 122.030 121.223 -0.188 0.000 2.127 4 L HA 0.181 4.522 4.340 0.001 0.000 0.211 4 L C -0.378 176.546 176.870 0.089 0.000 1.089 4 L CA 1.914 56.737 54.840 -0.028 0.000 0.757 4 L CB -0.469 41.631 42.059 0.067 0.000 0.899 4 L HN 0.576 nan 8.230 nan 0.000 0.434 5 F N -2.946 117.006 119.950 0.004 0.000 2.631 5 F HA 0.574 5.102 4.527 0.001 0.000 0.308 5 F C -0.380 175.430 175.800 0.015 0.000 1.097 5 F CA -1.716 56.289 58.000 0.009 0.000 0.952 5 F CB 0.588 39.574 39.000 -0.024 0.000 1.307 5 F HN -0.394 nan 8.300 nan 0.000 0.450 6 K N 1.793 122.325 120.400 0.221 0.000 2.154 6 K HA 0.630 4.951 4.320 0.001 0.000 0.264 6 K C -1.527 175.191 176.600 0.197 0.000 1.008 6 K CA -0.777 55.591 56.287 0.135 0.000 0.937 6 K CB 1.670 34.260 32.500 0.150 0.000 1.002 6 K HN 0.619 nan 8.250 nan 0.000 0.469 7 L N 0.416 121.693 121.223 0.091 0.000 2.464 7 L HA 0.613 4.954 4.340 0.001 0.000 0.266 7 L C -0.462 176.414 176.870 0.010 0.000 0.965 7 L CA 0.176 55.063 54.840 0.079 0.000 0.833 7 L CB 2.025 44.120 42.059 0.061 0.000 1.296 7 L HN 0.878 nan 8.230 nan 0.000 0.405 8 G N 1.599 110.394 108.800 -0.009 0.000 2.554 8 G HA2 0.513 4.474 3.960 0.001 0.000 0.306 8 G HA3 0.513 4.474 3.960 0.001 0.000 0.306 8 G C 0.051 174.904 174.900 -0.078 0.000 1.320 8 G CA 0.023 45.100 45.100 -0.039 0.000 0.800 8 G HN 0.788 nan 8.290 nan 0.000 0.481 9 A N -0.429 122.345 122.820 -0.078 0.000 2.024 9 A HA -0.018 4.302 4.320 0.001 0.000 0.220 9 A C 1.959 179.454 177.584 -0.149 0.000 1.164 9 A CA 2.338 54.309 52.037 -0.110 0.000 0.643 9 A CB -0.718 18.241 19.000 -0.068 0.000 0.806 9 A HN 0.873 nan 8.150 nan 0.000 0.451 10 E N 0.378 120.528 120.200 -0.082 0.000 2.268 10 E HA -0.159 4.192 4.350 0.001 0.000 0.195 10 E C 0.520 177.060 176.600 -0.100 0.000 0.995 10 E CA 1.124 57.494 56.400 -0.049 0.000 0.836 10 E CB -0.311 29.407 29.700 0.030 0.000 0.763 10 E HN 0.718 nan 8.360 nan 0.000 0.491 11 N N 0.937 119.544 118.700 -0.154 0.000 2.451 11 N HA 0.200 4.941 4.740 0.001 0.000 0.271 11 N C -0.811 174.553 175.510 -0.243 0.000 1.410 11 N CA -0.321 52.666 53.050 -0.104 0.000 0.884 11 N CB 0.097 38.690 38.487 0.176 0.000 1.332 11 N HN 0.109 nan 8.380 nan 0.000 0.498 12 I N 0.909 121.146 120.570 -0.556 0.000 2.418 12 I HA 0.419 4.590 4.170 0.001 0.000 0.287 12 I C -1.209 174.605 176.117 -0.505 0.000 1.008 12 I CA -0.821 60.319 61.300 -0.266 0.000 1.104 12 I CB 1.043 38.946 38.000 -0.162 0.000 1.264 12 I HN -0.155 nan 8.210 nan 0.000 0.438 13 F N 6.913 127.009 119.950 0.243 0.000 2.434 13 F HA 0.508 5.036 4.527 0.001 0.000 0.355 13 F C -0.175 175.661 175.800 0.060 0.000 1.115 13 F CA -0.491 57.605 58.000 0.161 0.000 1.010 13 F CB 0.939 40.102 39.000 0.271 0.000 1.234 13 F HN 0.100 nan 8.300 nan 0.000 0.439 14 L N 1.672 122.975 121.223 0.133 0.000 2.387 14 L HA 0.711 5.051 4.340 0.001 0.000 0.266 14 L C 1.153 178.002 176.870 -0.036 0.000 1.059 14 L CA -1.050 53.821 54.840 0.052 0.000 0.801 14 L CB 1.289 43.383 42.059 0.059 0.000 1.223 14 L HN 0.830 nan 8.230 nan 0.000 0.456 15 G N 0.885 109.640 108.800 -0.074 0.000 2.305 15 G HA2 -0.247 3.714 3.960 0.001 0.000 0.287 15 G HA3 -0.247 3.714 3.960 0.001 0.000 0.287 15 G C 0.322 175.123 174.900 -0.166 0.000 1.036 15 G CA 0.016 45.063 45.100 -0.088 0.000 0.887 15 G HN 0.574 nan 8.290 nan 0.000 0.505 16 R N -0.539 119.748 120.500 -0.355 0.000 2.577 16 R HA 0.637 4.978 4.340 0.001 0.000 0.269 16 R C 0.253 176.394 176.300 -0.265 0.000 1.084 16 R CA -0.111 55.696 56.100 -0.489 0.000 1.163 16 R CB 0.826 30.481 30.300 -1.076 0.000 1.100 16 R HN 0.254 nan 8.270 nan 0.000 0.547 17 K N 0.034 120.409 120.400 -0.042 0.000 2.464 17 K HA 0.623 4.944 4.320 0.001 0.000 0.253 17 K C -1.524 175.212 176.600 0.227 0.000 0.933 17 K CA -0.654 55.728 56.287 0.158 0.000 0.801 17 K CB 2.546 35.079 32.500 0.055 0.000 1.271 17 K HN 0.688 nan 8.250 nan 0.000 0.430 18 A N 0.817 123.751 122.820 0.190 0.000 2.517 18 A HA 0.648 4.969 4.320 0.001 0.000 0.297 18 A C -0.113 177.456 177.584 -0.024 0.000 1.050 18 A CA -0.392 51.674 52.037 0.049 0.000 0.694 18 A CB 1.558 20.535 19.000 -0.038 0.000 1.277 18 A HN 0.742 nan 8.150 nan 0.000 0.400 19 A N 1.058 123.856 122.820 -0.036 0.000 1.970 19 A HA 0.410 4.731 4.320 0.001 0.000 0.216 19 A C 1.264 178.792 177.584 -0.094 0.000 1.170 19 A CA 2.032 54.038 52.037 -0.051 0.000 0.645 19 A CB -0.332 18.644 19.000 -0.040 0.000 0.816 19 A HN 1.847 nan 8.150 nan 0.000 0.447 20 T N -3.641 110.841 114.554 -0.121 0.000 2.906 20 T HA 0.452 4.803 4.350 0.001 0.000 0.295 20 T C 0.510 175.052 174.700 -0.263 0.000 1.061 20 T CA -0.171 61.821 62.100 -0.179 0.000 1.000 20 T CB 1.842 70.619 68.868 -0.151 0.000 1.103 20 T HN 0.318 nan 8.240 nan 0.000 0.486 21 K N 0.602 120.748 120.400 -0.425 0.000 2.211 21 K HA -0.097 4.223 4.320 0.001 0.000 0.203 21 K C 1.225 177.573 176.600 -0.420 0.000 1.050 21 K CA 1.330 57.188 56.287 -0.715 0.000 0.945 21 K CB -0.202 31.374 32.500 -1.540 0.000 0.732 21 K HN 0.555 nan 8.250 nan 0.000 0.451 22 E N 1.661 121.693 120.200 -0.280 0.000 2.077 22 E HA -0.190 4.161 4.350 0.001 0.000 0.193 22 E C 1.918 178.467 176.600 -0.085 0.000 0.989 22 E CA 1.497 57.800 56.400 -0.162 0.000 0.800 22 E CB -0.086 29.538 29.700 -0.128 0.000 0.746 22 E HN 0.540 nan 8.360 nan 0.000 0.452 23 E N 0.095 120.248 120.200 -0.078 0.000 2.051 23 E HA -0.196 4.155 4.350 0.001 0.000 0.192 23 E C 1.969 178.604 176.600 0.058 0.000 0.991 23 E CA 1.068 57.462 56.400 -0.010 0.000 0.799 23 E CB -0.105 29.584 29.700 -0.018 0.000 0.748 23 E HN 0.263 nan 8.360 nan 0.000 0.449 24 A N 0.841 123.670 122.820 0.014 0.000 1.898 24 A HA -0.140 4.181 4.320 0.001 0.000 0.216 24 A C 2.128 179.846 177.584 0.223 0.000 1.181 24 A CA 1.163 53.274 52.037 0.123 0.000 0.620 24 A CB -0.546 18.385 19.000 -0.115 0.000 0.819 24 A HN 0.307 nan 8.150 nan 0.000 0.442 25 I N -1.025 119.627 120.570 0.137 0.000 2.226 25 I HA -0.245 3.926 4.170 0.001 0.000 0.245 25 I C 2.693 178.858 176.117 0.080 0.000 1.100 25 I CA 1.676 63.048 61.300 0.121 0.000 1.374 25 I CB -0.302 37.723 38.000 0.043 0.000 1.057 25 I HN 0.360 nan 8.210 nan 0.000 0.413 26 R N 0.701 121.239 120.500 0.064 0.000 2.081 26 R HA -0.234 4.107 4.340 0.001 0.000 0.235 26 R C 2.441 178.779 176.300 0.063 0.000 1.131 26 R CA 1.761 57.889 56.100 0.046 0.000 0.960 26 R CB -0.404 29.920 30.300 0.041 0.000 0.856 26 R HN 0.261 nan 8.270 nan 0.000 0.436 27 F N 1.066 121.018 119.950 0.003 0.000 2.102 27 F HA -0.143 4.385 4.527 0.002 0.000 0.298 27 F C 2.101 177.869 175.800 -0.054 0.000 1.105 27 F CA 1.619 59.602 58.000 -0.028 0.000 1.239 27 F CB -0.584 38.417 39.000 0.000 0.000 0.991 27 F HN 0.119 nan 8.300 nan 0.000 0.474 28 A N 0.432 123.251 122.820 -0.002 0.000 1.883 28 A HA -0.076 4.245 4.320 0.001 0.000 0.217 28 A C 2.520 180.037 177.584 -0.112 0.000 1.186 28 A CA 1.809 53.797 52.037 -0.081 0.000 0.624 28 A CB -1.858 17.198 19.000 0.094 0.000 0.822 28 A HN 0.532 nan 8.150 nan 0.000 0.444 29 G N -0.547 108.234 108.800 -0.031 0.000 2.446 29 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 29 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 29 G C 1.421 176.302 174.900 -0.031 0.000 1.168 29 G CA 1.095 46.212 45.100 0.028 0.000 0.771 29 G HN 0.660 nan 8.290 nan 0.000 0.551 30 E N -0.122 119.998 120.200 -0.133 0.000 2.110 30 E HA -0.138 4.213 4.350 0.001 0.000 0.193 30 E C 2.750 179.225 176.600 -0.208 0.000 0.988 30 E CA 0.984 57.289 56.400 -0.158 0.000 0.804 30 E CB -0.010 29.577 29.700 -0.188 0.000 0.745 30 E HN 0.304 nan 8.360 nan 0.000 0.458 31 Q N 0.156 119.727 119.800 -0.383 0.000 2.172 31 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 31 Q C 2.317 178.323 176.000 0.008 0.000 0.964 31 Q CA 0.833 56.459 55.803 -0.294 0.000 0.855 31 Q CB -0.094 28.273 28.738 -0.618 0.000 0.918 31 Q HN 0.371 nan 8.270 nan 0.000 0.444 32 L N -0.346 120.902 121.223 0.042 0.000 2.093 32 L HA -0.133 4.207 4.340 0.001 0.000 0.208 32 L C 2.342 179.312 176.870 0.167 0.000 1.085 32 L CA 0.587 55.542 54.840 0.191 0.000 0.755 32 L CB -0.403 41.729 42.059 0.122 0.000 0.904 32 L HN 0.009 nan 8.230 nan 0.000 0.435 33 V N 0.011 119.968 119.914 0.072 0.000 2.307 33 V HA -0.306 3.814 4.120 0.001 0.000 0.245 33 V C 2.531 178.632 176.094 0.012 0.000 1.045 33 V CA 1.867 64.190 62.300 0.038 0.000 1.024 33 V CB -0.500 31.338 31.823 0.026 0.000 0.651 33 V HN 0.426 nan 8.190 nan 0.000 0.449 34 K N 0.323 120.727 120.400 0.007 0.000 2.147 34 K HA -0.134 4.187 4.320 0.001 0.000 0.205 34 K C 1.871 178.468 176.600 -0.005 0.000 1.049 34 K CA 1.495 57.783 56.287 0.002 0.000 0.936 34 K CB -0.442 32.059 32.500 0.001 0.000 0.722 34 K HN 0.530 nan 8.250 nan 0.000 0.446 35 G N -0.612 108.199 108.800 0.019 0.000 2.920 35 G HA2 0.086 4.046 3.960 0.001 0.000 0.208 35 G HA3 0.086 4.046 3.960 0.001 0.000 0.208 35 G C 0.765 175.406 174.900 -0.433 0.000 1.159 35 G CA 0.378 45.406 45.100 -0.121 0.000 0.784 35 G HN 0.499 nan 8.290 nan 0.000 0.535 36 G N -0.978 107.662 108.800 -0.266 0.000 2.148 36 G HA2 -0.354 3.607 3.960 0.001 0.000 0.254 36 G HA3 -0.354 3.607 3.960 0.001 0.000 0.254 36 G C 0.805 175.541 174.900 -0.274 0.000 0.981 36 G CA 0.702 45.651 45.100 -0.252 0.000 0.670 36 G HN 0.445 nan 8.290 nan 0.000 0.528 37 Y N -0.310 119.966 120.300 -0.039 0.000 2.337 37 Y HA 0.361 4.912 4.550 0.001 0.000 0.293 37 Y C 1.789 177.609 175.900 -0.133 0.000 1.123 37 Y CA 1.172 59.228 58.100 -0.072 0.000 1.201 37 Y CB 0.159 38.575 38.460 -0.075 0.000 1.011 37 Y HN 0.760 nan 8.280 nan 0.000 0.545 38 V N -3.279 116.636 119.914 0.001 0.000 3.114 38 V HA 0.483 4.604 4.120 0.001 0.000 0.308 38 V C -0.716 175.372 176.094 -0.011 0.000 1.168 38 V CA -1.713 60.531 62.300 -0.093 0.000 1.015 38 V CB 2.093 33.732 31.823 -0.306 0.000 1.050 38 V HN -0.019 nan 8.190 nan 0.000 0.433 39 E N 2.456 122.665 120.200 0.015 0.000 2.374 39 E HA 0.317 4.667 4.350 0.001 0.000 0.260 39 E C -1.875 174.772 176.600 0.079 0.000 1.101 39 E CA -1.566 54.859 56.400 0.042 0.000 0.907 39 E CB 1.079 30.805 29.700 0.045 0.000 1.014 39 E HN 0.607 nan 8.360 nan 0.000 0.427 40 P HA -0.181 nan 4.420 nan 0.000 0.218 40 P C 0.459 177.805 177.300 0.077 0.000 1.146 40 P CA 1.265 64.401 63.100 0.061 0.000 0.813 40 P CB 0.227 31.948 31.700 0.035 0.000 0.778 41 E N -1.837 118.412 120.200 0.082 0.000 2.265 41 E HA -0.191 4.160 4.350 0.001 0.000 0.196 41 E C 1.754 178.421 176.600 0.112 0.000 0.996 41 E CA 0.684 57.130 56.400 0.077 0.000 0.832 41 E CB -1.012 28.731 29.700 0.071 0.000 0.756 41 E HN 0.335 nan 8.360 nan 0.000 0.491 42 Y N 0.154 120.464 120.300 0.017 0.000 2.352 42 Y HA -0.200 4.351 4.550 0.001 0.000 0.292 42 Y C 1.792 177.693 175.900 0.002 0.000 1.136 42 Y CA 0.743 58.854 58.100 0.019 0.000 1.227 42 Y CB 0.017 38.498 38.460 0.035 0.000 0.991 42 Y HN -0.108 nan 8.280 nan 0.000 0.545 43 V N 0.012 119.977 119.914 0.085 0.000 2.255 43 V HA -0.350 3.771 4.120 0.001 0.000 0.247 43 V C 2.307 178.354 176.094 -0.078 0.000 1.051 43 V CA 2.269 64.568 62.300 -0.003 0.000 1.018 43 V CB -0.870 30.964 31.823 0.019 0.000 0.641 43 V HN 0.310 nan 8.190 nan 0.000 0.445 44 Q N 0.425 120.192 119.800 -0.055 0.000 2.170 44 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 44 Q C 2.079 178.009 176.000 -0.116 0.000 0.976 44 Q CA 1.990 57.751 55.803 -0.069 0.000 0.858 44 Q CB -0.624 28.090 28.738 -0.039 0.000 0.907 44 Q HN 0.621 nan 8.270 nan 0.000 0.433 45 A N -0.208 122.518 122.820 -0.158 0.000 1.972 45 A HA -0.176 4.145 4.320 0.001 0.000 0.219 45 A C 2.041 179.435 177.584 -0.318 0.000 1.169 45 A CA 1.642 53.548 52.037 -0.220 0.000 0.635 45 A CB -0.496 18.358 19.000 -0.243 0.000 0.810 45 A HN 0.506 nan 8.150 nan 0.000 0.446 46 M N -0.797 118.565 119.600 -0.397 0.000 2.132 46 M HA -0.050 4.431 4.480 0.001 0.000 0.263 46 M C 2.053 178.225 176.300 -0.213 0.000 1.065 46 M CA 1.260 56.349 55.300 -0.352 0.000 1.122 46 M CB -0.430 32.000 32.600 -0.283 0.000 1.365 46 M HN 0.357 nan 8.290 nan 0.000 0.411 47 L N -0.138 120.989 121.223 -0.160 0.000 2.056 47 L HA -0.228 4.113 4.340 0.001 0.000 0.207 47 L C 1.977 178.775 176.870 -0.120 0.000 1.078 47 L CA 0.929 55.697 54.840 -0.120 0.000 0.749 47 L CB -0.799 41.205 42.059 -0.092 0.000 0.901 47 L HN 0.270 nan 8.230 nan 0.000 0.433 48 D N -0.186 120.141 120.400 -0.121 0.000 2.117 48 D HA -0.201 4.439 4.640 0.001 0.000 0.197 48 D C 2.217 178.449 176.300 -0.114 0.000 0.987 48 D CA 1.029 54.968 54.000 -0.102 0.000 0.829 48 D CB -0.148 40.600 40.800 -0.087 0.000 0.961 48 D HN 0.102 nan 8.370 nan 0.000 0.460 49 R N 1.247 121.652 120.500 -0.158 0.000 2.096 49 R HA -0.139 4.202 4.340 0.001 0.000 0.235 49 R C 1.899 178.098 176.300 -0.169 0.000 1.127 49 R CA 1.449 57.438 56.100 -0.186 0.000 0.968 49 R CB -0.457 29.658 30.300 -0.308 0.000 0.861 49 R HN -0.023 nan 8.270 nan 0.000 0.440 50 E N 0.523 120.629 120.200 -0.157 0.000 2.110 50 E HA -0.131 4.220 4.350 0.001 0.000 0.193 50 E C 1.488 178.034 176.600 -0.091 0.000 0.988 50 E CA 1.578 57.910 56.400 -0.113 0.000 0.804 50 E CB 0.030 29.666 29.700 -0.107 0.000 0.745 50 E HN 0.383 nan 8.360 nan 0.000 0.458 51 K N -0.206 120.139 120.400 -0.091 0.000 2.147 51 K HA -0.109 4.212 4.320 0.001 0.000 0.205 51 K C 2.140 178.706 176.600 -0.057 0.000 1.049 51 K CA 1.212 57.456 56.287 -0.073 0.000 0.936 51 K CB -0.171 32.287 32.500 -0.069 0.000 0.722 51 K HN 0.205 nan 8.250 nan 0.000 0.446 52 L N -0.248 120.941 121.223 -0.057 0.000 2.017 52 L HA -0.082 4.259 4.340 0.001 0.000 0.208 52 L C 1.304 178.158 176.870 -0.028 0.000 1.073 52 L CA 0.847 55.663 54.840 -0.039 0.000 0.745 52 L CB -0.161 41.875 42.059 -0.039 0.000 0.894 52 L HN 0.074 nan 8.230 nan 0.000 0.432 53 T N -1.746 112.791 114.554 -0.029 0.000 3.159 53 T HA 0.337 4.688 4.350 0.001 0.000 0.343 53 T C -2.693 172.008 174.700 0.001 0.000 1.364 53 T CA -1.163 60.933 62.100 -0.006 0.000 1.102 53 T CB 1.754 70.628 68.868 0.011 0.000 1.263 53 T HN -0.301 nan 8.240 nan 0.000 0.477 54 P HA 0.142 nan 4.420 nan 0.000 0.266 54 P C 0.630 178.001 177.300 0.119 0.000 1.193 54 P CA 0.061 63.209 63.100 0.081 0.000 0.770 54 P CB 0.357 32.122 31.700 0.108 0.000 0.836 55 T N -1.579 113.083 114.554 0.180 0.000 3.186 55 T HA 0.103 4.453 4.350 0.001 0.000 0.257 55 T C 0.279 175.075 174.700 0.159 0.000 1.029 55 T CA -0.284 61.904 62.100 0.147 0.000 0.916 55 T CB -0.896 68.027 68.868 0.092 0.000 1.041 55 T HN 0.193 nan 8.240 nan 0.000 0.562 56 Y N 1.855 122.212 120.300 0.095 0.000 2.511 56 Y HA 0.342 4.893 4.550 0.001 0.000 0.332 56 Y C 0.663 176.567 175.900 0.007 0.000 1.177 56 Y CA -1.292 56.825 58.100 0.027 0.000 1.422 56 Y CB 0.472 38.989 38.460 0.094 0.000 1.271 56 Y HN 0.155 nan 8.280 nan 0.000 0.550 57 L N 5.223 126.119 121.223 -0.545 0.000 2.766 57 L HA 0.356 4.696 4.340 0.001 0.000 0.242 57 L C 0.859 177.394 176.870 -0.558 0.000 1.136 57 L CA 0.349 54.946 54.840 -0.406 0.000 0.933 57 L CB -0.430 41.484 42.059 -0.242 0.000 1.241 57 L HN 1.018 nan 8.230 nan 0.000 0.522 58 G N 0.681 108.757 108.800 -1.208 0.000 2.707 58 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 58 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 58 G C 0.037 174.683 174.900 -0.425 0.000 1.315 58 G CA -0.440 44.232 45.100 -0.713 0.000 0.832 58 G HN 0.374 nan 8.290 nan 0.000 0.573 59 E N -1.098 119.029 120.200 -0.123 0.000 2.440 59 E HA -0.200 4.151 4.350 0.001 0.000 0.246 59 E C 0.843 177.450 176.600 0.011 0.000 1.165 59 E CA 1.402 57.787 56.400 -0.025 0.000 0.726 59 E CB -1.479 28.197 29.700 -0.040 0.000 1.271 59 E HN 2.198 nan 8.360 nan 0.000 0.397 60 S N -1.660 114.113 115.700 0.123 0.000 3.490 60 S HA -0.222 4.248 4.470 0.001 0.000 0.301 60 S C 0.081 174.732 174.600 0.086 0.000 1.233 60 S CA 1.253 59.560 58.200 0.179 0.000 0.914 60 S CB -0.764 62.495 63.200 0.098 0.000 1.047 60 S HN 0.454 nan 8.310 nan 0.000 0.602 61 I N 1.211 121.762 120.570 -0.032 0.000 2.474 61 I HA 0.746 4.916 4.170 0.001 0.000 0.294 61 I C 0.009 176.019 176.117 -0.179 0.000 1.005 61 I CA -0.273 60.956 61.300 -0.119 0.000 1.113 61 I CB 2.002 39.925 38.000 -0.128 0.000 1.289 61 I HN 0.268 nan 8.210 nan 0.000 0.436 62 A N 4.891 127.554 122.820 -0.262 0.000 2.414 62 A HA 0.798 5.119 4.320 0.001 0.000 0.306 62 A C -0.729 176.680 177.584 -0.292 0.000 1.054 62 A CA -0.535 51.286 52.037 -0.360 0.000 0.724 62 A CB 1.871 20.276 19.000 -0.992 0.000 1.267 62 A HN 0.628 nan 8.150 nan 0.000 0.418 63 V N -0.255 119.575 119.914 -0.140 0.000 2.384 63 V HA 0.437 4.558 4.120 0.001 0.000 0.257 63 V C -2.832 173.311 176.094 0.082 0.000 0.969 63 V CA -1.868 60.406 62.300 -0.042 0.000 0.910 63 V CB 0.392 32.204 31.823 -0.018 0.000 1.150 63 V HN 0.635 nan 8.190 nan 0.000 0.481 64 P HA 0.285 nan 4.420 nan 0.000 0.268 64 P C -0.497 176.819 177.300 0.028 0.000 1.204 64 P CA 0.858 63.976 63.100 0.029 0.000 0.768 64 P CB 0.537 32.289 31.700 0.087 0.000 0.842 65 H N -0.204 118.769 119.070 -0.162 0.000 2.990 65 H HA 0.529 5.086 4.556 0.001 0.000 0.336 65 H C -0.370 174.705 175.328 -0.422 0.000 1.306 65 H CA -1.055 54.807 56.048 -0.310 0.000 1.118 65 H CB 0.595 30.054 29.762 -0.505 0.000 1.856 65 H HN 0.485 nan 8.280 nan 0.000 0.538 66 G N 0.412 108.913 108.800 -0.499 0.000 2.572 66 G HA2 0.370 4.331 3.960 0.001 0.000 0.261 66 G HA3 0.370 4.331 3.960 0.001 0.000 0.261 66 G C 0.220 175.043 174.900 -0.128 0.000 1.197 66 G CA 0.106 44.885 45.100 -0.536 0.000 0.870 66 G HN 0.830 nan 8.290 nan 0.000 0.548 67 T N -1.811 112.679 114.554 -0.107 0.000 2.802 67 T HA 0.184 4.535 4.350 0.001 0.000 0.305 67 T C 1.872 176.643 174.700 0.119 0.000 1.053 67 T CA 0.073 62.174 62.100 0.002 0.000 1.058 67 T CB 1.245 70.098 68.868 -0.025 0.000 0.988 67 T HN 1.065 nan 8.240 nan 0.000 0.539 68 V N -1.091 118.895 119.914 0.120 0.000 2.490 68 V HA -0.091 4.029 4.120 0.001 0.000 0.250 68 V C 2.220 178.373 176.094 0.098 0.000 1.061 68 V CA 1.606 63.982 62.300 0.127 0.000 1.064 68 V CB -1.337 30.541 31.823 0.091 0.000 0.670 68 V HN 0.825 nan 8.190 nan 0.000 0.461 69 E N 1.706 121.947 120.200 0.070 0.000 2.265 69 E HA 0.065 4.416 4.350 0.001 0.000 0.196 69 E C 1.989 178.634 176.600 0.075 0.000 0.996 69 E CA 1.353 57.787 56.400 0.057 0.000 0.832 69 E CB -0.523 29.197 29.700 0.034 0.000 0.756 69 E HN 0.766 nan 8.360 nan 0.000 0.491 70 A N 0.564 123.448 122.820 0.106 0.000 2.337 70 A HA 0.046 4.367 4.320 0.001 0.000 0.227 70 A C 1.699 179.410 177.584 0.211 0.000 1.259 70 A CA 0.162 52.291 52.037 0.153 0.000 0.870 70 A CB -0.370 18.727 19.000 0.160 0.000 0.927 70 A HN 0.122 nan 8.150 nan 0.000 0.497 71 K N 0.644 121.144 120.400 0.166 0.000 2.077 71 K HA -0.251 4.070 4.320 0.001 0.000 0.213 71 K C 0.572 177.232 176.600 0.100 0.000 1.051 71 K CA 2.143 58.511 56.287 0.135 0.000 0.929 71 K CB -0.195 32.350 32.500 0.074 0.000 0.715 71 K HN 0.334 nan 8.250 nan 0.000 0.451 72 D N 0.061 120.509 120.400 0.081 0.000 2.371 72 D HA -0.059 4.582 4.640 0.001 0.000 0.221 72 D C 1.481 177.817 176.300 0.060 0.000 0.986 72 D CA 0.407 54.441 54.000 0.056 0.000 0.899 72 D CB 0.112 40.939 40.800 0.044 0.000 0.902 72 D HN 0.209 nan 8.370 nan 0.000 0.530 73 R N 0.149 120.708 120.500 0.098 0.000 2.275 73 R HA 0.084 4.425 4.340 0.001 0.000 0.199 73 R C 0.297 176.601 176.300 0.008 0.000 0.989 73 R CA 0.029 56.185 56.100 0.094 0.000 1.016 73 R CB -0.105 30.316 30.300 0.202 0.000 0.918 73 R HN 0.047 nan 8.270 nan 0.000 0.473 74 V N 2.464 122.365 119.914 -0.021 0.000 2.432 74 V HA 0.109 4.229 4.120 0.001 0.000 0.271 74 V C 1.679 177.750 176.094 -0.039 0.000 1.046 74 V CA -0.068 62.165 62.300 -0.111 0.000 0.945 74 V CB 1.382 33.148 31.823 -0.096 0.000 0.992 74 V HN 0.076 nan 8.190 nan 0.000 0.471 75 L N 4.192 125.395 121.223 -0.033 0.000 2.202 75 L HA 0.212 4.552 4.340 0.001 0.000 0.205 75 L C 0.911 177.789 176.870 0.012 0.000 1.083 75 L CA 0.861 55.696 54.840 -0.009 0.000 0.790 75 L CB -0.087 41.960 42.059 -0.020 0.000 0.942 75 L HN 0.722 nan 8.230 nan 0.000 0.452 76 K N -1.415 119.015 120.400 0.049 0.000 2.568 76 K HA 0.354 4.675 4.320 0.001 0.000 0.273 76 K C -1.051 175.645 176.600 0.160 0.000 0.951 76 K CA -0.703 55.639 56.287 0.093 0.000 0.854 76 K CB 1.251 33.809 32.500 0.097 0.000 1.424 76 K HN -0.351 nan 8.250 nan 0.000 0.427 77 T N 0.913 115.542 114.554 0.124 0.000 2.916 77 T HA 0.492 4.843 4.350 0.001 0.000 0.303 77 T C 0.181 174.933 174.700 0.088 0.000 1.025 77 T CA 0.734 62.886 62.100 0.086 0.000 1.142 77 T CB 0.814 69.732 68.868 0.083 0.000 0.947 77 T HN 0.760 nan 8.240 nan 0.000 0.544 78 G N 0.577 109.258 108.800 -0.198 0.000 2.506 78 G HA2 0.589 4.550 3.960 0.001 0.000 0.292 78 G HA3 0.589 4.550 3.960 0.001 0.000 0.292 78 G C -1.263 173.220 174.900 -0.694 0.000 1.425 78 G CA -0.283 44.417 45.100 -0.665 0.000 0.788 78 G HN 0.961 nan 8.290 nan 0.000 0.490 79 V N -2.600 116.906 119.914 -0.681 0.000 3.130 79 V HA 0.925 5.045 4.120 0.001 0.000 0.310 79 V C -0.374 175.589 176.094 -0.219 0.000 1.158 79 V CA -0.869 61.164 62.300 -0.444 0.000 1.029 79 V CB 1.517 33.022 31.823 -0.531 0.000 1.057 79 V HN 1.841 nan 8.190 nan 0.000 0.436 80 V N -0.026 119.868 119.914 -0.032 0.000 2.483 80 V HA 0.692 4.813 4.120 0.001 0.000 0.297 80 V C -0.799 175.455 176.094 0.267 0.000 1.027 80 V CA -0.444 61.976 62.300 0.200 0.000 0.855 80 V CB 1.203 33.176 31.823 0.250 0.000 0.995 80 V HN 1.091 nan 8.190 nan 0.000 0.424 81 F N 5.570 125.628 119.950 0.179 0.000 2.404 81 F HA 0.738 5.266 4.527 0.001 0.000 0.358 81 F C 0.044 175.998 175.800 0.257 0.000 1.120 81 F CA -0.517 57.573 58.000 0.149 0.000 1.144 81 F CB 0.449 39.498 39.000 0.081 0.000 1.133 81 F HN 0.699 nan 8.300 nan 0.000 0.495 82 C N 6.504 125.753 119.300 -0.085 0.000 2.340 82 C HA 0.413 4.874 4.460 0.001 0.000 0.323 82 C C -0.360 174.489 174.990 -0.234 0.000 1.260 82 C CA -0.891 58.158 59.018 0.051 0.000 1.464 82 C CB 0.919 28.826 27.740 0.280 0.000 2.156 82 C HN 0.774 nan 8.230 nan 0.000 0.476 83 Q N 1.998 121.656 119.800 -0.235 0.000 2.293 83 Q HA 0.433 4.774 4.340 0.001 0.000 0.261 83 Q C -1.895 173.879 176.000 -0.377 0.000 0.960 83 Q CA -0.259 55.414 55.803 -0.217 0.000 0.882 83 Q CB 0.950 29.678 28.738 -0.017 0.000 1.275 83 Q HN 0.808 nan 8.270 nan 0.000 0.445 84 Y N 5.582 125.825 120.300 -0.096 0.000 2.805 84 Y HA 0.276 4.826 4.550 0.001 0.000 0.339 84 Y C -1.845 174.003 175.900 -0.085 0.000 1.012 84 Y CA -1.968 56.091 58.100 -0.069 0.000 1.262 84 Y CB 1.558 39.992 38.460 -0.043 0.000 1.100 84 Y HN 0.673 nan 8.280 nan 0.000 0.559 85 P HA -0.189 nan 4.420 nan 0.000 0.216 85 P C 0.717 178.033 177.300 0.028 0.000 1.150 85 P CA 1.656 64.690 63.100 -0.110 0.000 0.843 85 P CB 0.431 32.106 31.700 -0.040 0.000 0.787 86 E N -1.008 119.243 120.200 0.084 0.000 2.481 86 E HA 0.232 4.582 4.350 0.001 0.000 0.195 86 E C 0.882 177.530 176.600 0.079 0.000 1.047 86 E CA 0.232 56.687 56.400 0.092 0.000 0.867 86 E CB -0.229 29.519 29.700 0.081 0.000 0.858 86 E HN 0.158 nan 8.360 nan 0.000 0.513 87 G N 0.539 109.397 108.800 0.097 0.000 2.733 87 G HA2 -0.201 3.760 3.960 0.001 0.000 0.686 87 G HA3 -0.201 3.760 3.960 0.001 0.000 0.686 87 G C -0.587 174.329 174.900 0.026 0.000 1.373 87 G CA -0.559 44.581 45.100 0.067 0.000 0.838 87 G HN 0.095 nan 8.290 nan 0.000 0.588 88 V N 1.094 121.001 119.914 -0.012 0.000 2.623 88 V HA 0.597 4.718 4.120 0.001 0.000 0.304 88 V C 0.595 176.692 176.094 0.004 0.000 1.054 88 V CA -0.649 61.618 62.300 -0.054 0.000 0.882 88 V CB 1.787 33.516 31.823 -0.157 0.000 1.002 88 V HN 1.105 nan 8.190 nan 0.000 0.424 89 R N 2.586 123.032 120.500 -0.091 0.000 2.421 89 R HA 0.238 4.579 4.340 0.001 0.000 0.305 89 R C -0.419 175.783 176.300 -0.163 0.000 1.039 89 R CA 0.517 56.538 56.100 -0.132 0.000 1.003 89 R CB 0.234 30.443 30.300 -0.152 0.000 0.959 89 R HN 0.664 nan 8.270 nan 0.000 0.427 90 F N 2.200 121.965 119.950 -0.308 0.000 2.667 90 F HA 0.342 4.869 4.527 0.001 0.000 0.288 90 F C 1.402 177.093 175.800 -0.181 0.000 1.086 90 F CA 0.542 58.419 58.000 -0.206 0.000 1.297 90 F CB 0.507 39.456 39.000 -0.085 0.000 1.059 90 F HN 0.723 nan 8.300 nan 0.000 0.624 91 G N -0.111 108.574 108.800 -0.192 0.000 2.535 91 G HA2 0.168 4.129 3.960 0.001 0.000 0.282 91 G HA3 0.168 4.129 3.960 0.001 0.000 0.282 91 G C 0.672 175.532 174.900 -0.065 0.000 1.350 91 G CA -0.215 44.849 45.100 -0.061 0.000 1.039 91 G HN 0.271 nan 8.290 nan 0.000 0.509 92 E N -0.313 119.879 120.200 -0.013 0.000 2.107 92 E HA -0.027 4.324 4.350 0.001 0.000 0.191 92 E C 0.443 177.018 176.600 -0.042 0.000 0.982 92 E CA 0.744 57.130 56.400 -0.023 0.000 0.809 92 E CB 0.137 29.838 29.700 0.003 0.000 0.756 92 E HN 0.526 nan 8.360 nan 0.000 0.459 93 E N 0.799 120.973 120.200 -0.042 0.000 2.248 93 E HA 0.023 4.373 4.350 0.001 0.000 0.272 93 E C 0.764 177.320 176.600 -0.074 0.000 1.008 93 E CA -0.218 56.155 56.400 -0.045 0.000 0.856 93 E CB 1.088 30.777 29.700 -0.019 0.000 1.120 93 E HN 0.207 nan 8.360 nan 0.000 0.397 94 E N 1.653 121.817 120.200 -0.061 0.000 2.209 94 E HA -0.249 4.102 4.350 0.001 0.000 0.196 94 E C 0.701 177.258 176.600 -0.072 0.000 0.993 94 E CA 1.434 57.794 56.400 -0.067 0.000 0.819 94 E CB -0.027 29.644 29.700 -0.047 0.000 0.745 94 E HN 0.487 nan 8.360 nan 0.000 0.477 95 D N 0.896 121.260 120.400 -0.059 0.000 2.328 95 D HA -0.050 4.591 4.640 0.001 0.000 0.221 95 D C -0.150 176.095 176.300 -0.092 0.000 1.072 95 D CA -0.095 53.875 54.000 -0.050 0.000 0.850 95 D CB -0.219 40.574 40.800 -0.012 0.000 0.922 95 D HN -0.041 nan 8.370 nan 0.000 0.516 96 D N 1.304 121.590 120.400 -0.190 0.000 2.688 96 D HA 0.182 4.823 4.640 0.001 0.000 0.228 96 D C 0.139 176.002 176.300 -0.728 0.000 1.116 96 D CA -0.042 53.662 54.000 -0.492 0.000 1.023 96 D CB 0.009 40.530 40.800 -0.466 0.000 1.100 96 D HN 0.381 nan 8.370 nan 0.000 0.487 97 I N 0.901 121.252 120.570 -0.364 0.000 2.385 97 I HA 0.340 4.510 4.170 0.001 0.000 0.294 97 I C 0.469 176.567 176.117 -0.033 0.000 0.988 97 I CA -0.730 60.462 61.300 -0.180 0.000 1.265 97 I CB 1.557 39.525 38.000 -0.053 0.000 1.388 97 I HN 0.043 nan 8.210 nan 0.000 0.480 98 A N 6.186 129.024 122.820 0.030 0.000 2.304 98 A HA 0.583 4.904 4.320 0.001 0.000 0.323 98 A C 0.533 178.137 177.584 0.033 0.000 1.195 98 A CA -0.571 51.518 52.037 0.087 0.000 0.826 98 A CB 0.827 19.789 19.000 -0.062 0.000 1.184 98 A HN 0.859 nan 8.150 nan 0.000 0.496 99 R N 1.094 121.613 120.500 0.032 0.000 2.254 99 R HA 0.275 4.616 4.340 0.001 0.000 0.193 99 R C -0.503 175.796 176.300 -0.001 0.000 0.929 99 R CA 0.416 56.535 56.100 0.032 0.000 1.038 99 R CB 0.206 30.495 30.300 -0.018 0.000 1.009 99 R HN 0.637 nan 8.270 nan 0.000 0.512 100 L N 1.641 122.818 121.223 -0.077 0.000 2.316 100 L HA 0.429 4.770 4.340 0.001 0.000 0.280 100 L C -0.925 175.800 176.870 -0.242 0.000 1.006 100 L CA -0.785 53.920 54.840 -0.225 0.000 0.836 100 L CB 2.244 44.166 42.059 -0.229 0.000 1.221 100 L HN -0.201 nan 8.230 nan 0.000 0.418 101 V N 5.470 125.255 119.914 -0.215 0.000 2.304 101 V HA 0.395 4.516 4.120 0.001 0.000 0.278 101 V C 0.120 176.118 176.094 -0.160 0.000 1.018 101 V CA -0.189 61.979 62.300 -0.221 0.000 0.814 101 V CB 1.667 33.445 31.823 -0.075 0.000 1.021 101 V HN 0.533 nan 8.190 nan 0.000 0.440 102 I N 4.526 124.992 120.570 -0.172 0.000 2.330 102 I HA 0.438 4.609 4.170 0.001 0.000 0.286 102 I C 1.092 177.177 176.117 -0.054 0.000 1.025 102 I CA -0.239 61.005 61.300 -0.095 0.000 1.197 102 I CB 1.393 39.348 38.000 -0.075 0.000 1.358 102 I HN 0.649 nan 8.210 nan 0.000 0.467 103 G N 7.606 116.404 108.800 -0.003 0.000 2.380 103 G HA2 0.468 4.428 3.960 0.001 0.000 0.262 103 G HA3 0.468 4.428 3.960 0.001 0.000 0.262 103 G C -0.312 174.570 174.900 -0.029 0.000 1.243 103 G CA -0.223 44.887 45.100 0.017 0.000 0.865 103 G HN 0.372 nan 8.290 nan 0.000 0.513 104 I N 1.145 121.717 120.570 0.003 0.000 2.474 104 I HA 0.602 4.772 4.170 0.001 0.000 0.294 104 I C 0.084 176.242 176.117 0.068 0.000 1.005 104 I CA -1.363 59.908 61.300 -0.048 0.000 1.113 104 I CB 1.698 39.662 38.000 -0.061 0.000 1.289 104 I HN 0.556 nan 8.210 nan 0.000 0.436 105 A N 4.896 127.715 122.820 -0.001 0.000 2.651 105 A HA 0.813 5.134 4.320 0.001 0.000 0.290 105 A C -0.416 177.207 177.584 0.065 0.000 1.185 105 A CA -0.450 51.615 52.037 0.046 0.000 0.746 105 A CB 0.863 19.702 19.000 -0.268 0.000 1.213 105 A HN 0.784 nan 8.150 nan 0.000 0.429 106 A N 2.265 125.219 122.820 0.224 0.000 2.306 106 A HA 0.784 5.105 4.320 0.001 0.000 0.330 106 A C 0.437 177.975 177.584 -0.077 0.000 1.146 106 A CA -0.691 51.350 52.037 0.007 0.000 0.827 106 A CB 0.575 19.545 19.000 -0.050 0.000 1.178 106 A HN 0.833 nan 8.150 nan 0.000 0.490 107 R N 1.099 121.569 120.500 -0.050 0.000 2.738 107 R HA 0.116 4.457 4.340 0.001 0.000 0.268 107 R C -0.189 176.055 176.300 -0.093 0.000 1.062 107 R CA -0.021 56.050 56.100 -0.048 0.000 1.158 107 R CB 0.076 30.365 30.300 -0.018 0.000 1.046 107 R HN 0.797 nan 8.270 nan 0.000 0.493 108 N N 2.168 120.829 118.700 -0.065 0.000 2.727 108 N HA -0.217 4.523 4.740 0.001 0.000 0.249 108 N C -0.887 174.550 175.510 -0.121 0.000 1.048 108 N CA 1.023 54.035 53.050 -0.064 0.000 0.714 108 N CB -1.154 37.307 38.487 -0.044 0.000 0.959 108 N HN 0.698 nan 8.380 nan 0.000 0.544 109 N N -1.162 117.409 118.700 -0.215 0.000 2.714 109 N HA -0.215 4.525 4.740 0.001 0.000 0.250 109 N C -0.372 174.879 175.510 -0.431 0.000 1.117 109 N CA 1.203 54.035 53.050 -0.363 0.000 0.719 109 N CB -1.072 37.364 38.487 -0.084 0.000 1.081 109 N HN 0.677 nan 8.380 nan 0.000 0.557 110 E N -0.342 119.616 120.200 -0.403 0.000 2.304 110 E HA 0.041 4.391 4.350 0.001 0.000 0.212 110 E C 0.895 177.377 176.600 -0.197 0.000 1.185 110 E CA -0.303 55.963 56.400 -0.223 0.000 1.326 110 E CB 0.085 29.715 29.700 -0.117 0.000 1.283 110 E HN 0.408 nan 8.360 nan 0.000 0.440 111 H N 0.420 119.441 119.070 -0.082 0.000 2.387 111 H HA -0.177 4.380 4.556 0.001 0.000 0.299 111 H C 2.116 177.332 175.328 -0.186 0.000 1.099 111 H CA 0.985 56.925 56.048 -0.180 0.000 1.315 111 H CB -0.056 29.478 29.762 -0.380 0.000 1.380 111 H HN 0.347 nan 8.280 nan 0.000 0.513 112 I N 1.159 121.701 120.570 -0.047 0.000 2.423 112 I HA -0.290 3.881 4.170 0.001 0.000 0.254 112 I C 2.018 178.125 176.117 -0.017 0.000 1.151 112 I CA 1.115 62.390 61.300 -0.042 0.000 1.421 112 I CB -0.049 37.936 38.000 -0.024 0.000 1.079 112 I HN 0.250 nan 8.210 nan 0.000 0.431 113 Q N -0.389 119.405 119.800 -0.010 0.000 2.119 113 Q HA -0.152 4.188 4.340 0.001 0.000 0.201 113 Q C 2.252 178.285 176.000 0.054 0.000 0.972 113 Q CA 1.647 57.460 55.803 0.017 0.000 0.847 113 Q CB -0.045 28.701 28.738 0.014 0.000 0.903 113 Q HN 0.438 nan 8.270 nan 0.000 0.433 114 V N 0.998 120.938 119.914 0.044 0.000 2.379 114 V HA -0.231 3.889 4.120 0.001 0.000 0.245 114 V C 2.143 178.257 176.094 0.033 0.000 1.044 114 V CA 1.405 63.742 62.300 0.061 0.000 1.036 114 V CB -0.434 31.341 31.823 -0.080 0.000 0.664 114 V HN 0.313 nan 8.190 nan 0.000 0.453 115 I N 0.306 120.866 120.570 -0.016 0.000 2.163 115 I HA -0.267 3.904 4.170 0.001 0.000 0.243 115 I C 2.564 178.690 176.117 0.016 0.000 1.085 115 I CA 1.990 63.279 61.300 -0.018 0.000 1.347 115 I CB -0.677 37.295 38.000 -0.047 0.000 1.044 115 I HN 0.316 nan 8.210 nan 0.000 0.408 116 T N -0.513 114.055 114.554 0.022 0.000 2.746 116 T HA -0.210 4.140 4.350 0.001 0.000 0.267 116 T C 2.098 176.829 174.700 0.051 0.000 1.039 116 T CA 1.781 63.897 62.100 0.028 0.000 1.142 116 T CB -0.290 68.590 68.868 0.021 0.000 0.866 116 T HN 0.350 nan 8.240 nan 0.000 0.444 117 S N 0.758 116.512 115.700 0.090 0.000 2.359 117 S HA -0.047 4.424 4.470 0.001 0.000 0.224 117 S C 2.032 176.707 174.600 0.126 0.000 1.035 117 S CA 1.008 59.278 58.200 0.116 0.000 1.018 117 S CB -0.522 62.801 63.200 0.205 0.000 0.876 117 S HN 0.430 nan 8.310 nan 0.000 0.448 118 L N 1.019 122.338 121.223 0.159 0.000 2.017 118 L HA -0.098 4.243 4.340 0.001 0.000 0.208 118 L C 3.031 179.948 176.870 0.079 0.000 1.073 118 L CA 1.828 56.753 54.840 0.143 0.000 0.745 118 L CB -1.248 40.881 42.059 0.117 0.000 0.894 118 L HN 0.535 nan 8.230 nan 0.000 0.432 119 T N -3.696 110.886 114.554 0.046 0.000 2.915 119 T HA -0.202 4.149 4.350 0.001 0.000 0.269 119 T C 1.590 176.304 174.700 0.022 0.000 1.071 119 T CA 1.516 63.629 62.100 0.021 0.000 1.132 119 T CB -0.648 68.220 68.868 -0.000 0.000 0.878 119 T HN 0.398 nan 8.240 nan 0.000 0.479 120 N N 1.304 120.021 118.700 0.028 0.000 2.142 120 N HA -0.058 4.683 4.740 0.001 0.000 0.186 120 N C 2.180 177.703 175.510 0.022 0.000 1.023 120 N CA 0.977 54.039 53.050 0.021 0.000 0.852 120 N CB -0.297 38.202 38.487 0.020 0.000 0.998 120 N HN 0.537 nan 8.380 nan 0.000 0.424 121 A N 0.765 123.605 122.820 0.033 0.000 2.016 121 A HA 0.099 4.420 4.320 0.001 0.000 0.217 121 A C 1.324 178.929 177.584 0.035 0.000 1.162 121 A CA 0.495 52.550 52.037 0.031 0.000 0.662 121 A CB -0.073 18.951 19.000 0.039 0.000 0.812 121 A HN 0.286 nan 8.150 nan 0.000 0.450 122 L N 1.177 122.426 121.223 0.043 0.000 3.029 122 L HA 0.174 4.515 4.340 0.001 0.000 0.231 122 L C 0.060 176.946 176.870 0.026 0.000 1.327 122 L CA -0.193 54.673 54.840 0.044 0.000 1.166 122 L CB 0.198 42.292 42.059 0.059 0.000 1.532 122 L HN 0.382 nan 8.230 nan 0.000 0.473 123 D N -2.254 118.159 120.400 0.021 0.000 2.368 123 D HA 0.007 4.647 4.640 0.001 0.000 0.218 123 D C 0.192 176.501 176.300 0.014 0.000 1.112 123 D CA -0.139 53.869 54.000 0.013 0.000 0.834 123 D CB 0.314 41.120 40.800 0.010 0.000 0.953 123 D HN 0.076 nan 8.370 nan 0.000 0.505 124 D N 0.872 121.284 120.400 0.020 0.000 2.425 124 D HA 0.100 4.740 4.640 0.001 0.000 0.240 124 D C 0.801 177.117 176.300 0.028 0.000 1.080 124 D CA -0.369 53.644 54.000 0.021 0.000 0.836 124 D CB 1.755 42.568 40.800 0.021 0.000 1.125 124 D HN -0.089 nan 8.370 nan 0.000 0.525 125 E N 1.477 121.693 120.200 0.026 0.000 2.070 125 E HA -0.219 4.131 4.350 0.001 0.000 0.197 125 E C 1.429 178.054 176.600 0.042 0.000 1.004 125 E CA 1.205 57.625 56.400 0.033 0.000 0.805 125 E CB 0.170 29.888 29.700 0.030 0.000 0.744 125 E HN 0.416 nan 8.360 nan 0.000 0.451 126 S N -0.052 115.670 115.700 0.037 0.000 2.382 126 S HA -0.122 4.349 4.470 0.001 0.000 0.228 126 S C 2.060 176.689 174.600 0.048 0.000 1.027 126 S CA 0.943 59.168 58.200 0.041 0.000 0.991 126 S CB -0.032 63.186 63.200 0.031 0.000 0.823 126 S HN 0.075 nan 8.310 nan 0.000 0.469 127 V N 1.710 121.650 119.914 0.043 0.000 2.358 127 V HA -0.091 4.030 4.120 0.001 0.000 0.246 127 V C 2.225 178.359 176.094 0.067 0.000 1.047 127 V CA 1.726 64.055 62.300 0.048 0.000 1.035 127 V CB -0.553 31.293 31.823 0.039 0.000 0.658 127 V HN 0.505 nan 8.190 nan 0.000 0.452 128 I N -0.024 120.586 120.570 0.067 0.000 2.226 128 I HA -0.225 3.945 4.170 0.001 0.000 0.245 128 I C 2.598 178.768 176.117 0.088 0.000 1.100 128 I CA 1.561 62.907 61.300 0.078 0.000 1.374 128 I CB -0.280 37.756 38.000 0.059 0.000 1.057 128 I HN 0.321 nan 8.210 nan 0.000 0.413 129 E N 1.270 121.524 120.200 0.090 0.000 2.077 129 E HA -0.214 4.136 4.350 0.001 0.000 0.193 129 E C 2.263 178.958 176.600 0.157 0.000 0.989 129 E CA 1.508 57.985 56.400 0.129 0.000 0.800 129 E CB -0.047 29.721 29.700 0.114 0.000 0.746 129 E HN 0.227 nan 8.360 nan 0.000 0.452 130 R N -0.503 120.067 120.500 0.116 0.000 2.096 130 R HA -0.037 4.304 4.340 0.001 0.000 0.235 130 R C 2.468 178.836 176.300 0.114 0.000 1.127 130 R CA 1.263 57.429 56.100 0.111 0.000 0.968 130 R CB -0.297 30.045 30.300 0.071 0.000 0.861 130 R HN 0.249 nan 8.270 nan 0.000 0.440 131 L N -0.230 121.062 121.223 0.114 0.000 2.141 131 L HA -0.105 4.236 4.340 0.001 0.000 0.209 131 L C 2.430 179.388 176.870 0.147 0.000 1.094 131 L CA 0.971 55.907 54.840 0.161 0.000 0.763 131 L CB -0.358 41.846 42.059 0.242 0.000 0.908 131 L HN 0.236 nan 8.230 nan 0.000 0.437 132 A N -1.612 121.234 122.820 0.043 0.000 2.119 132 A HA -0.142 4.179 4.320 0.001 0.000 0.217 132 A C 1.817 179.170 177.584 -0.385 0.000 1.153 132 A CA 1.104 53.050 52.037 -0.151 0.000 0.692 132 A CB -0.389 18.489 19.000 -0.203 0.000 0.799 132 A HN 0.458 nan 8.150 nan 0.000 0.458 133 H N -1.911 117.205 119.070 0.076 0.000 3.241 133 H HA 0.102 4.659 4.556 0.001 0.000 0.260 133 H C 0.530 175.888 175.328 0.049 0.000 1.084 133 H CA 0.603 56.684 56.048 0.055 0.000 1.203 133 H CB -0.093 29.695 29.762 0.043 0.000 1.524 133 H HN 0.368 nan 8.280 nan 0.000 0.521 134 T N 1.704 116.340 114.554 0.136 0.000 2.937 134 T HA 0.017 4.368 4.350 0.001 0.000 0.316 134 T C 1.433 176.176 174.700 0.071 0.000 1.079 134 T CA 0.717 62.871 62.100 0.091 0.000 1.131 134 T CB 0.716 69.620 68.868 0.061 0.000 1.000 134 T HN 0.450 nan 8.240 nan 0.000 0.549 135 T N 0.568 115.153 114.554 0.051 0.000 3.092 135 T HA 0.305 4.655 4.350 0.001 0.000 0.258 135 T C 0.599 175.311 174.700 0.020 0.000 1.031 135 T CA -0.298 61.825 62.100 0.038 0.000 0.925 135 T CB 0.199 69.088 68.868 0.034 0.000 1.036 135 T HN 0.437 nan 8.240 nan 0.000 0.544 136 S N 0.566 116.273 115.700 0.012 0.000 2.433 136 S HA 0.463 4.934 4.470 0.001 0.000 0.310 136 S C 1.189 175.772 174.600 -0.029 0.000 1.097 136 S CA -0.700 57.495 58.200 -0.007 0.000 1.103 136 S CB 1.179 64.374 63.200 -0.008 0.000 0.992 136 S HN 0.104 nan 8.310 nan 0.000 0.469 137 V N 4.566 124.456 119.914 -0.040 0.000 2.343 137 V HA -0.104 4.016 4.120 0.001 0.000 0.247 137 V C 1.961 178.005 176.094 -0.083 0.000 1.051 137 V CA 1.999 64.255 62.300 -0.073 0.000 1.036 137 V CB -0.574 31.205 31.823 -0.073 0.000 0.654 137 V HN 0.784 nan 8.190 nan 0.000 0.451 138 D N -0.331 120.034 120.400 -0.058 0.000 2.149 138 D HA -0.203 4.437 4.640 0.001 0.000 0.198 138 D C 2.167 178.431 176.300 -0.059 0.000 0.990 138 D CA 1.468 55.435 54.000 -0.055 0.000 0.839 138 D CB -0.119 40.659 40.800 -0.037 0.000 0.948 138 D HN 0.600 nan 8.370 nan 0.000 0.460 139 E N 0.281 120.450 120.200 -0.052 0.000 2.106 139 E HA -0.111 4.239 4.350 0.001 0.000 0.192 139 E C 2.053 178.606 176.600 -0.078 0.000 0.984 139 E CA 0.446 56.818 56.400 -0.047 0.000 0.806 139 E CB 0.245 29.931 29.700 -0.023 0.000 0.750 139 E HN -0.007 nan 8.360 nan 0.000 0.458 140 V N 1.408 121.248 119.914 -0.122 0.000 2.287 140 V HA -0.295 3.826 4.120 0.001 0.000 0.248 140 V C 2.450 178.414 176.094 -0.217 0.000 1.053 140 V CA 1.645 63.804 62.300 -0.236 0.000 1.027 140 V CB -0.494 31.088 31.823 -0.401 0.000 0.646 140 V HN 0.343 nan 8.190 nan 0.000 0.447 141 L N -0.461 120.662 121.223 -0.167 0.000 2.042 141 L HA -0.222 4.119 4.340 0.001 0.000 0.210 141 L C 2.593 179.406 176.870 -0.095 0.000 1.076 141 L CA 1.804 56.568 54.840 -0.127 0.000 0.749 141 L CB -0.738 41.263 42.059 -0.097 0.000 0.893 141 L HN 0.390 nan 8.230 nan 0.000 0.432 142 E N 0.286 120.440 120.200 -0.077 0.000 2.038 142 E HA -0.238 4.113 4.350 0.001 0.000 0.195 142 E C 2.319 178.887 176.600 -0.053 0.000 1.000 142 E CA 1.310 57.676 56.400 -0.056 0.000 0.803 142 E CB -0.236 29.439 29.700 -0.042 0.000 0.750 142 E HN 0.457 nan 8.360 nan 0.000 0.448 143 L N 0.469 121.659 121.223 -0.056 0.000 2.191 143 L HA -0.147 4.194 4.340 0.001 0.000 0.212 143 L C 2.046 178.892 176.870 -0.039 0.000 1.103 143 L CA 0.677 55.493 54.840 -0.040 0.000 0.769 143 L CB -0.138 41.903 42.059 -0.030 0.000 0.908 143 L HN 0.157 nan 8.230 nan 0.000 0.438 144 L N -0.913 120.271 121.223 -0.066 0.000 2.667 144 L HA 0.186 4.527 4.340 0.001 0.000 0.232 144 L C 2.305 179.139 176.870 -0.059 0.000 1.138 144 L CA -0.194 54.617 54.840 -0.047 0.000 0.921 144 L CB -0.093 41.927 42.059 -0.063 0.000 1.180 144 L HN 0.093 nan 8.230 nan 0.000 0.487 145 A N 0.300 123.082 122.820 -0.063 0.000 2.067 145 A HA -0.040 4.281 4.320 0.001 0.000 0.219 145 A C 2.170 179.715 177.584 -0.065 0.000 1.158 145 A CA 1.450 53.445 52.037 -0.069 0.000 0.661 145 A CB -0.547 18.418 19.000 -0.057 0.000 0.801 145 A HN 0.418 nan 8.150 nan 0.000 0.452 146 G N 0.106 108.877 108.800 -0.048 0.000 2.920 146 G HA2 0.099 4.060 3.960 0.001 0.000 0.208 146 G HA3 0.099 4.060 3.960 0.001 0.000 0.208 146 G C 0.838 175.709 174.900 -0.048 0.000 1.159 146 G CA 0.127 45.202 45.100 -0.042 0.000 0.784 146 G HN 0.796 nan 8.290 nan 0.000 0.535 147 R N -0.445 120.017 120.500 -0.064 0.000 2.827 147 R HA 0.535 4.876 4.340 0.001 0.000 0.269 147 R C 0.520 176.757 176.300 -0.105 0.000 1.048 147 R CA 0.096 56.153 56.100 -0.072 0.000 1.173 147 R CB 0.147 30.385 30.300 -0.103 0.000 1.070 147 R HN 0.069 nan 8.270 nan 0.000 0.498 148 K N 0.000 120.352 120.400 -0.079 0.000 2.780 148 K HA 0.000 4.321 4.320 0.001 0.000 0.191 148 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 148 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543