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 3ms1_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.668 174.700 -0.053 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 A N 1.675 124.444 122.820 -0.085 0.000 2.590 4 A HA 0.296 4.616 4.320 -0.000 0.000 0.153 4 A C 0.675 178.102 177.584 -0.262 0.000 1.705 4 A CA -0.264 51.654 52.037 -0.197 0.000 1.228 4 A CB -0.491 18.334 19.000 -0.292 0.000 1.463 4 A HN 0.768 nan 8.150 nan 0.000 0.425 5 Y N 1.467 121.733 120.300 -0.058 0.000 2.544 5 Y HA 0.021 4.571 4.550 -0.000 0.000 0.286 5 Y C 1.506 177.376 175.900 -0.050 0.000 1.141 5 Y CA 0.880 58.936 58.100 -0.074 0.000 1.299 5 Y CB 0.230 38.634 38.460 -0.093 0.000 1.030 5 Y HN 0.265 nan 8.280 nan 0.000 0.543 6 D N -0.516 119.929 120.400 0.075 0.000 2.269 6 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 6 D C 2.168 178.479 176.300 0.018 0.000 0.963 6 D CA 0.762 54.779 54.000 0.028 0.000 0.864 6 D CB 0.050 40.834 40.800 -0.026 0.000 0.936 6 D HN 0.211 nan 8.370 nan 0.000 0.505 7 V N 1.189 121.113 119.914 0.017 0.000 2.283 7 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 7 V C 1.035 177.198 176.094 0.115 0.000 1.039 7 V CA 0.770 63.111 62.300 0.068 0.000 1.016 7 V CB -0.145 31.709 31.823 0.051 0.000 0.650 7 V HN 0.052 nan 8.190 nan 0.000 0.449 8 I N 0.471 121.083 120.570 0.070 0.000 2.517 8 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 8 I C 0.957 177.117 176.117 0.072 0.000 1.106 8 I CA 0.743 62.063 61.300 0.034 0.000 1.402 8 I CB 0.436 38.384 38.000 -0.086 0.000 1.399 8 I HN 0.059 nan 8.210 nan 0.000 0.535 9 L N 5.301 126.608 121.223 0.140 0.000 2.187 9 L HA 0.531 4.871 4.340 -0.000 0.000 0.197 9 L C 0.859 177.833 176.870 0.174 0.000 1.090 9 L CA 0.377 55.322 54.840 0.176 0.000 0.781 9 L CB -0.198 42.010 42.059 0.249 0.000 0.956 9 L HN 0.762 nan 8.230 nan 0.000 0.463 10 A N -1.314 121.657 122.820 0.251 0.000 2.590 10 A HA 0.576 4.896 4.320 -0.000 0.000 0.294 10 A C -2.804 174.961 177.584 0.302 0.000 1.046 10 A CA -0.813 51.378 52.037 0.257 0.000 0.684 10 A CB 0.564 19.746 19.000 0.303 0.000 1.279 10 A HN -0.156 nan 8.150 nan 0.000 0.415 11 P HA 0.264 nan 4.420 nan 0.000 0.271 11 P C 0.014 177.409 177.300 0.158 0.000 1.226 11 P CA 0.066 63.349 63.100 0.306 0.000 0.765 11 P CB 0.993 32.877 31.700 0.308 0.000 0.835 12 V N 6.072 125.926 119.914 -0.099 0.000 2.572 12 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 12 V C -0.254 175.797 176.094 -0.073 0.000 1.039 12 V CA 0.058 62.168 62.300 -0.317 0.000 1.055 12 V CB -0.466 30.910 31.823 -0.746 0.000 0.969 12 V HN 0.290 nan 8.190 nan 0.000 0.482 13 L N 7.426 128.650 121.223 0.003 0.000 2.417 13 L HA 0.536 4.876 4.340 -0.000 0.000 0.258 13 L C 0.069 176.747 176.870 -0.320 0.000 1.088 13 L CA 0.221 55.055 54.840 -0.010 0.000 0.975 13 L CB 0.734 42.924 42.059 0.218 0.000 1.341 13 L HN 0.736 nan 8.230 nan 0.000 0.431 14 S N 0.225 115.442 115.700 -0.804 0.000 2.541 14 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 14 S C 0.542 174.570 174.600 -0.953 0.000 1.133 14 S CA -0.546 57.254 58.200 -0.666 0.000 0.876 14 S CB 1.787 64.776 63.200 -0.351 0.000 1.105 14 S HN 0.579 nan 8.310 nan 0.000 0.470 15 E N 2.149 122.061 120.200 -0.481 0.000 2.209 15 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 15 E C 1.550 178.018 176.600 -0.220 0.000 0.993 15 E CA 1.249 57.523 56.400 -0.210 0.000 0.819 15 E CB -0.031 29.643 29.700 -0.044 0.000 0.745 15 E HN 0.621 nan 8.360 nan 0.000 0.477 16 K N 0.103 120.344 120.400 -0.265 0.000 2.103 16 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 16 K C 2.008 178.407 176.600 -0.334 0.000 1.052 16 K CA 1.046 57.190 56.287 -0.238 0.000 0.945 16 K CB -0.064 32.317 32.500 -0.198 0.000 0.722 16 K HN 0.167 nan 8.250 nan 0.000 0.443 17 A N 0.151 122.691 122.820 -0.466 0.000 1.929 17 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 17 A C 1.765 178.874 177.584 -0.792 0.000 1.176 17 A CA 0.990 52.675 52.037 -0.587 0.000 0.628 17 A CB -0.626 18.037 19.000 -0.562 0.000 0.816 17 A HN 0.313 nan 8.150 nan 0.000 0.444 18 Y N -0.084 119.879 120.300 -0.561 0.000 2.200 18 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 18 Y C 2.929 178.610 175.900 -0.365 0.000 1.137 18 Y CA 0.155 57.961 58.100 -0.491 0.000 1.163 18 Y CB -1.311 37.120 38.460 -0.049 0.000 0.988 18 Y HN 0.311 nan 8.280 nan 0.000 0.518 19 A N 0.243 123.001 122.820 -0.104 0.000 2.024 19 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 19 A C 2.618 180.107 177.584 -0.158 0.000 1.164 19 A CA 1.677 53.662 52.037 -0.087 0.000 0.643 19 A CB -1.384 17.564 19.000 -0.087 0.000 0.806 19 A HN 0.470 nan 8.150 nan 0.000 0.451 20 G N -1.284 107.326 108.800 -0.317 0.000 2.422 20 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 20 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 20 G C 1.383 176.121 174.900 -0.271 0.000 1.140 20 G CA 0.838 45.735 45.100 -0.337 0.000 0.775 20 G HN 0.559 nan 8.290 nan 0.000 0.545 21 F N 1.529 121.414 119.950 -0.108 0.000 2.171 21 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 21 F C 3.120 178.863 175.800 -0.095 0.000 1.090 21 F CA 0.355 58.299 58.000 -0.093 0.000 1.293 21 F CB -0.024 39.034 39.000 0.097 0.000 1.013 21 F HN 0.236 nan 8.300 nan 0.000 0.486 22 A N -0.515 122.368 122.820 0.105 0.000 1.940 22 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 22 A C 1.240 178.814 177.584 -0.018 0.000 1.176 22 A CA 1.419 53.481 52.037 0.042 0.000 0.631 22 A CB -0.518 18.494 19.000 0.020 0.000 0.814 22 A HN 0.327 nan 8.150 nan 0.000 0.446 23 E N -1.339 118.815 120.200 -0.076 0.000 2.561 23 E HA 0.516 4.866 4.350 -0.000 0.000 0.254 23 E C 0.791 177.270 176.600 -0.202 0.000 1.213 23 E CA 0.081 56.412 56.400 -0.116 0.000 0.995 23 E CB 0.566 30.190 29.700 -0.126 0.000 1.233 23 E HN 0.061 nan 8.360 nan 0.000 0.556 24 G N 1.149 109.828 108.800 -0.202 0.000 3.574 24 G HA2 0.142 4.102 3.960 -0.000 0.000 0.262 24 G HA3 0.142 4.102 3.960 -0.000 0.000 0.262 24 G C -0.554 174.117 174.900 -0.380 0.000 1.231 24 G CA -0.056 44.880 45.100 -0.274 0.000 1.608 24 G HN 0.155 nan 8.290 nan 0.000 0.628 25 K N 1.095 121.188 120.400 -0.512 0.000 2.626 25 K HA 0.251 4.571 4.320 -0.000 0.000 0.223 25 K C -1.268 175.049 176.600 -0.471 0.000 0.992 25 K CA -0.545 55.493 56.287 -0.416 0.000 1.024 25 K CB 1.214 33.544 32.500 -0.284 0.000 1.225 25 K HN 0.309 nan 8.250 nan 0.000 0.498 26 Y N 0.543 120.782 120.300 -0.102 0.000 2.308 26 Y HA 0.317 4.867 4.550 -0.000 0.000 0.329 26 Y C 1.006 176.577 175.900 -0.547 0.000 1.111 26 Y CA -0.378 57.658 58.100 -0.107 0.000 1.179 26 Y CB 1.733 40.173 38.460 -0.033 0.000 1.201 26 Y HN 0.286 nan 8.280 nan 0.000 0.483 27 T N 3.957 118.216 114.554 -0.491 0.000 2.906 27 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 27 T C -1.473 172.770 174.700 -0.762 0.000 1.061 27 T CA -0.569 61.054 62.100 -0.794 0.000 1.000 27 T CB 0.672 69.238 68.868 -0.505 0.000 1.103 27 T HN 0.489 nan 8.240 nan 0.000 0.486 28 F N -0.770 119.057 119.950 -0.206 0.000 2.807 28 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 28 F C -1.495 174.158 175.800 -0.246 0.000 1.162 28 F CA -2.540 55.297 58.000 -0.271 0.000 0.910 28 F CB 0.189 39.163 39.000 -0.044 0.000 1.314 28 F HN 0.638 nan 8.300 nan 0.000 0.454 29 W N 0.788 122.287 121.300 0.332 0.000 2.150 29 W HA 0.627 5.287 4.660 -0.000 0.000 0.341 29 W C -0.528 176.112 176.519 0.202 0.000 1.276 29 W CA -0.447 57.017 57.345 0.198 0.000 1.238 29 W CB 0.851 30.392 29.460 0.135 0.000 1.128 29 W HN 0.365 nan 8.180 nan 0.000 0.581 30 V N 0.205 120.392 119.914 0.454 0.000 3.147 30 V HA 0.092 4.212 4.120 -0.000 0.000 0.306 30 V C -0.678 175.563 176.094 0.245 0.000 1.209 30 V CA -1.282 61.200 62.300 0.302 0.000 1.023 30 V CB 1.735 33.709 31.823 0.252 0.000 1.059 30 V HN 0.474 nan 8.190 nan 0.000 0.435 31 H N 4.293 123.438 119.070 0.126 0.000 3.034 31 H HA 0.143 4.699 4.556 -0.000 0.000 0.324 31 H C -1.885 173.499 175.328 0.092 0.000 1.015 31 H CA -0.401 55.703 56.048 0.094 0.000 1.429 31 H CB 1.308 31.114 29.762 0.073 0.000 1.429 31 H HN 0.308 nan 8.280 nan 0.000 0.585 32 P HA -0.197 nan 4.420 nan 0.000 0.214 32 P C -0.505 176.731 177.300 -0.107 0.000 1.169 32 P CA 1.951 64.926 63.100 -0.208 0.000 0.908 32 P CB 0.192 31.735 31.700 -0.261 0.000 0.791 33 K N 0.163 120.435 120.400 -0.213 0.000 2.219 33 K HA 0.542 4.862 4.320 -0.000 0.000 0.280 33 K C -0.500 176.213 176.600 0.188 0.000 1.104 33 K CA -0.252 56.065 56.287 0.050 0.000 0.925 33 K CB 0.397 32.953 32.500 0.094 0.000 1.261 33 K HN 0.017 nan 8.250 nan 0.000 0.445 34 A N 2.469 125.367 122.820 0.131 0.000 2.509 34 A HA 0.231 4.551 4.320 -0.000 0.000 0.282 34 A C -0.392 177.243 177.584 0.086 0.000 1.054 34 A CA -0.856 51.263 52.037 0.136 0.000 0.820 34 A CB 0.791 19.892 19.000 0.168 0.000 1.333 34 A HN 0.460 nan 8.150 nan 0.000 0.409 35 T N 2.451 117.050 114.554 0.075 0.000 2.928 35 T HA 0.090 4.440 4.350 -0.000 0.000 0.305 35 T C 1.479 176.210 174.700 0.051 0.000 1.035 35 T CA 0.261 62.395 62.100 0.056 0.000 1.145 35 T CB 0.770 69.666 68.868 0.048 0.000 0.963 35 T HN 0.649 nan 8.240 nan 0.000 0.545 36 K N 1.589 122.012 120.400 0.040 0.000 2.160 36 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 36 K C 2.419 179.044 176.600 0.041 0.000 1.047 36 K CA 1.472 57.781 56.287 0.037 0.000 0.930 36 K CB -0.210 32.303 32.500 0.022 0.000 0.720 36 K HN 0.522 nan 8.250 nan 0.000 0.450 37 T N 1.208 115.783 114.554 0.036 0.000 2.777 37 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 37 T C 1.760 176.482 174.700 0.037 0.000 1.040 37 T CA 1.644 63.764 62.100 0.033 0.000 1.141 37 T CB -0.131 68.753 68.868 0.027 0.000 0.868 37 T HN 0.531 nan 8.240 nan 0.000 0.444 38 E N 0.971 121.195 120.200 0.040 0.000 2.208 38 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 38 E C 1.940 178.570 176.600 0.050 0.000 0.988 38 E CA 0.731 57.154 56.400 0.038 0.000 0.828 38 E CB -0.281 29.443 29.700 0.040 0.000 0.763 38 E HN 0.316 nan 8.360 nan 0.000 0.478 39 I N 2.033 122.644 120.570 0.069 0.000 2.142 39 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 39 I C 2.594 178.771 176.117 0.100 0.000 1.078 39 I CA 1.601 62.960 61.300 0.099 0.000 1.343 39 I CB -1.313 36.754 38.000 0.112 0.000 1.046 39 I HN 0.174 nan 8.210 nan 0.000 0.405 40 K N 1.978 122.425 120.400 0.079 0.000 2.032 40 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 40 K C 1.713 178.355 176.600 0.069 0.000 1.054 40 K CA 2.491 58.822 56.287 0.073 0.000 0.941 40 K CB -0.490 32.040 32.500 0.050 0.000 0.720 40 K HN 0.442 nan 8.250 nan 0.000 0.449 41 N N -0.466 118.260 118.700 0.045 0.000 2.244 41 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 41 N C 1.718 177.232 175.510 0.007 0.000 1.016 41 N CA 0.657 53.721 53.050 0.023 0.000 0.866 41 N CB -0.160 38.332 38.487 0.008 0.000 0.980 41 N HN 0.380 nan 8.380 nan 0.000 0.430 42 A N 1.027 123.857 122.820 0.016 0.000 1.841 42 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 42 A C 2.340 179.936 177.584 0.021 0.000 1.195 42 A CA 1.040 53.065 52.037 -0.021 0.000 0.611 42 A CB -0.972 18.030 19.000 0.004 0.000 0.835 42 A HN 0.171 nan 8.150 nan 0.000 0.443 43 V N 0.271 120.272 119.914 0.144 0.000 2.626 43 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 43 V C 2.269 178.550 176.094 0.311 0.000 1.067 43 V CA 2.661 65.154 62.300 0.322 0.000 1.081 43 V CB -0.416 31.633 31.823 0.376 0.000 0.686 43 V HN 0.770 nan 8.190 nan 0.000 0.468 44 E N 0.243 120.542 120.200 0.165 0.000 2.051 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 44 E C 1.977 178.630 176.600 0.090 0.000 0.991 44 E CA 1.966 58.441 56.400 0.126 0.000 0.799 44 E CB -0.209 29.536 29.700 0.075 0.000 0.748 44 E HN 0.800 nan 8.360 nan 0.000 0.449 45 T N -2.703 111.863 114.554 0.020 0.000 3.129 45 T HA 0.331 4.681 4.350 -0.000 0.000 0.251 45 T C 1.297 175.935 174.700 -0.103 0.000 1.117 45 T CA 0.380 62.456 62.100 -0.041 0.000 1.034 45 T CB 0.728 69.544 68.868 -0.087 0.000 0.968 45 T HN 0.185 nan 8.240 nan 0.000 0.526 46 A N -0.064 122.694 122.820 -0.103 0.000 2.303 46 A HA 0.608 4.928 4.320 -0.000 0.000 0.217 46 A C 0.983 178.239 177.584 -0.547 0.000 1.205 46 A CA -0.236 51.621 52.037 -0.299 0.000 0.875 46 A CB -0.140 18.633 19.000 -0.378 0.000 0.910 46 A HN 0.520 nan 8.150 nan 0.000 0.501 47 F N -0.962 118.998 119.950 0.016 0.000 2.899 47 F HA 0.250 4.777 4.527 -0.000 0.000 0.337 47 F C 0.599 176.404 175.800 0.008 0.000 1.129 47 F CA -0.280 57.725 58.000 0.009 0.000 1.128 47 F CB 0.406 39.409 39.000 0.005 0.000 1.154 47 F HN 0.079 nan 8.300 nan 0.000 0.531 48 K N -0.047 120.431 120.400 0.130 0.000 3.274 48 K HA -0.176 4.144 4.320 -0.000 0.000 0.300 48 K C 0.043 176.701 176.600 0.097 0.000 1.230 48 K CA 0.882 57.220 56.287 0.085 0.000 0.884 48 K CB -2.376 30.160 32.500 0.060 0.000 1.242 48 K HN 0.283 nan 8.250 nan 0.000 0.467 49 V N -2.712 117.284 119.914 0.136 0.000 3.267 49 V HA 0.686 4.806 4.120 -0.000 0.000 0.317 49 V C 0.075 176.229 176.094 0.100 0.000 1.131 49 V CA -1.028 61.340 62.300 0.114 0.000 1.031 49 V CB 2.195 34.094 31.823 0.127 0.000 1.159 49 V HN 0.016 nan 8.190 nan 0.000 0.454 50 K N 1.410 121.861 120.400 0.084 0.000 2.483 50 K HA 0.568 4.888 4.320 -0.000 0.000 0.256 50 K C -1.133 175.508 176.600 0.068 0.000 0.961 50 K CA -0.410 55.918 56.287 0.069 0.000 0.873 50 K CB 1.474 34.004 32.500 0.051 0.000 1.107 50 K HN 0.710 nan 8.250 nan 0.000 0.432 51 V N 3.507 123.463 119.914 0.070 0.000 2.834 51 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 51 V C 1.259 177.376 176.094 0.038 0.000 1.066 51 V CA -0.413 61.923 62.300 0.060 0.000 1.052 51 V CB 1.555 33.419 31.823 0.070 0.000 1.021 51 V HN 0.539 nan 8.190 nan 0.000 0.480 52 V N 1.657 121.585 119.914 0.023 0.000 3.219 52 V HA 0.261 4.381 4.120 -0.000 0.000 0.240 52 V C 0.434 176.529 176.094 0.003 0.000 1.222 52 V CA 0.486 62.793 62.300 0.012 0.000 1.181 52 V CB 0.283 32.109 31.823 0.005 0.000 0.941 52 V HN 0.877 nan 8.190 nan 0.000 0.471 53 K N 0.920 121.316 120.400 -0.005 0.000 2.565 53 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 53 K C -2.005 174.581 176.600 -0.023 0.000 0.958 53 K CA -0.270 56.008 56.287 -0.015 0.000 0.806 53 K CB 2.521 35.005 32.500 -0.026 0.000 1.194 53 K HN -0.002 nan 8.250 nan 0.000 0.434 54 V N 3.571 123.476 119.914 -0.016 0.000 2.555 54 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 54 V C -0.478 175.598 176.094 -0.030 0.000 1.038 54 V CA -0.850 61.436 62.300 -0.022 0.000 0.887 54 V CB 1.680 33.505 31.823 0.004 0.000 0.991 54 V HN 0.861 nan 8.190 nan 0.000 0.434 55 N N 1.506 120.176 118.700 -0.051 0.000 2.328 55 N HA 0.839 5.579 4.740 -0.000 0.000 0.299 55 N C -0.922 174.555 175.510 -0.054 0.000 1.179 55 N CA -0.727 52.293 53.050 -0.050 0.000 0.793 55 N CB 2.530 40.979 38.487 -0.064 0.000 1.366 55 N HN 0.808 nan 8.380 nan 0.000 0.493 56 T N -0.990 113.537 114.554 -0.046 0.000 2.900 56 T HA 0.716 5.066 4.350 -0.000 0.000 0.303 56 T C -1.233 173.434 174.700 -0.056 0.000 1.142 56 T CA -0.717 61.349 62.100 -0.055 0.000 1.007 56 T CB 1.249 70.083 68.868 -0.057 0.000 1.156 56 T HN 0.133 nan 8.240 nan 0.000 0.490 57 L N 1.391 122.572 121.223 -0.068 0.000 2.409 57 L HA 0.537 4.877 4.340 -0.000 0.000 0.262 57 L C -0.443 176.382 176.870 -0.076 0.000 0.992 57 L CA -0.852 53.970 54.840 -0.030 0.000 0.817 57 L CB 2.020 44.087 42.059 0.014 0.000 1.350 57 L HN 0.726 nan 8.230 nan 0.000 0.411 58 H N 1.076 120.182 119.070 0.060 0.000 2.467 58 H HA 0.628 5.184 4.556 -0.000 0.000 0.331 58 H C -1.060 174.306 175.328 0.063 0.000 1.120 58 H CA -0.373 55.710 56.048 0.059 0.000 1.270 58 H CB 2.367 32.147 29.762 0.029 0.000 1.466 58 H HN 0.249 nan 8.280 nan 0.000 0.504 59 V N 5.262 125.294 119.914 0.196 0.000 2.305 59 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 59 V C 0.524 176.654 176.094 0.059 0.000 1.020 59 V CA -0.735 61.637 62.300 0.121 0.000 0.811 59 V CB 0.645 32.546 31.823 0.130 0.000 1.031 59 V HN 0.634 nan 8.190 nan 0.000 0.439 60 R N 3.068 123.596 120.500 0.047 0.000 2.513 60 R HA 0.112 4.452 4.340 -0.000 0.000 0.333 60 R C 1.054 177.350 176.300 -0.006 0.000 0.925 60 R CA 0.293 56.400 56.100 0.010 0.000 1.072 60 R CB 0.385 30.688 30.300 0.005 0.000 0.914 60 R HN 0.880 nan 8.270 nan 0.000 0.408 61 G N 4.082 112.866 108.800 -0.027 0.000 2.254 61 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.253 61 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.253 61 G C -0.030 174.854 174.900 -0.026 0.000 1.246 61 G CA -0.409 44.665 45.100 -0.044 0.000 0.946 61 G HN 0.522 nan 8.290 nan 0.000 0.474 62 K N 1.490 121.877 120.400 -0.022 0.000 2.397 62 K HA 0.087 4.407 4.320 -0.000 0.000 0.265 62 K C 0.052 176.645 176.600 -0.011 0.000 0.982 62 K CA 0.077 56.358 56.287 -0.011 0.000 0.931 62 K CB 0.424 32.921 32.500 -0.005 0.000 0.943 62 K HN 0.249 nan 8.250 nan 0.000 0.501 63 K N 2.946 123.343 120.400 -0.005 0.000 2.281 63 K HA 0.191 4.511 4.320 -0.000 0.000 0.272 63 K C -0.130 176.471 176.600 0.002 0.000 1.048 63 K CA -0.254 56.031 56.287 -0.003 0.000 0.898 63 K CB 1.323 33.823 32.500 -0.001 0.000 1.128 63 K HN 0.450 nan 8.250 nan 0.000 0.460 64 K N 2.545 122.947 120.400 0.003 0.000 2.210 64 K HA 0.433 4.753 4.320 -0.000 0.000 0.236 64 K C -0.210 176.401 176.600 0.017 0.000 1.016 64 K CA -0.683 55.609 56.287 0.008 0.000 0.913 64 K CB 1.129 33.633 32.500 0.006 0.000 1.141 64 K HN 0.683 nan 8.250 nan 0.000 0.462 65 R N 1.612 122.127 120.500 0.024 0.000 2.692 65 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 65 R C -2.070 174.259 176.300 0.049 0.000 1.030 65 R CA -0.902 55.222 56.100 0.040 0.000 0.882 65 R CB 0.628 30.948 30.300 0.034 0.000 1.250 65 R HN 0.638 nan 8.270 nan 0.000 0.465 66 L N 1.534 122.807 121.223 0.083 0.000 2.470 66 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 66 L C 0.395 177.362 176.870 0.162 0.000 0.964 66 L CA 0.621 55.518 54.840 0.096 0.000 0.839 66 L CB 1.805 43.913 42.059 0.081 0.000 1.276 66 L HN 1.127 nan 8.230 nan 0.000 0.403 67 G N 4.348 113.212 108.800 0.106 0.000 2.574 67 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.282 67 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.282 67 G C 0.207 175.084 174.900 -0.038 0.000 1.257 67 G CA 0.695 45.841 45.100 0.076 0.000 0.956 67 G HN 1.093 nan 8.290 nan 0.000 0.560 68 R N -0.403 119.940 120.500 -0.261 0.000 2.346 68 R HA 0.422 4.762 4.340 -0.000 0.000 0.225 68 R C -0.037 175.970 176.300 -0.489 0.000 0.987 68 R CA 0.354 56.219 56.100 -0.392 0.000 1.106 68 R CB -0.467 29.560 30.300 -0.455 0.000 1.090 68 R HN 0.481 nan 8.270 nan 0.000 0.502 69 Y N 0.400 120.698 120.300 -0.003 0.000 2.328 69 Y HA 0.314 4.864 4.550 -0.000 0.000 0.337 69 Y C 0.305 176.202 175.900 -0.004 0.000 0.966 69 Y CA -1.510 56.588 58.100 -0.003 0.000 1.136 69 Y CB 1.160 39.618 38.460 -0.003 0.000 1.170 69 Y HN -0.026 nan 8.280 nan 0.000 0.470 70 L N 2.832 124.124 121.223 0.115 0.000 2.473 70 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 70 L C 0.485 177.397 176.870 0.069 0.000 1.215 70 L CA 0.375 55.255 54.840 0.066 0.000 0.823 70 L CB 0.456 42.539 42.059 0.040 0.000 1.099 70 L HN 0.874 nan 8.230 nan 0.000 0.483 71 G N 2.333 111.158 108.800 0.041 0.000 2.696 71 G HA2 0.559 4.519 3.960 -0.000 0.000 0.295 71 G HA3 0.559 4.519 3.960 -0.000 0.000 0.295 71 G C -1.908 172.998 174.900 0.011 0.000 1.398 71 G CA -0.667 44.450 45.100 0.027 0.000 0.920 71 G HN 0.525 nan 8.290 nan 0.000 0.492 72 K N 1.428 121.830 120.400 0.002 0.000 2.637 72 K HA 0.328 4.648 4.320 -0.000 0.000 0.248 72 K C -0.195 176.396 176.600 -0.016 0.000 0.971 72 K CA -0.773 55.510 56.287 -0.007 0.000 0.858 72 K CB 2.807 35.303 32.500 -0.007 0.000 1.170 72 K HN 0.409 nan 8.250 nan 0.000 0.443 73 R N 2.633 123.119 120.500 -0.022 0.000 2.694 73 R HA 0.155 4.495 4.340 -0.000 0.000 0.268 73 R C -1.947 174.326 176.300 -0.045 0.000 1.061 73 R CA -1.269 54.810 56.100 -0.036 0.000 1.133 73 R CB 0.096 30.370 30.300 -0.043 0.000 1.020 73 R HN 0.393 nan 8.270 nan 0.000 0.475 74 P HA 0.026 nan 4.420 nan 0.000 0.271 74 P C -1.060 176.193 177.300 -0.078 0.000 1.233 74 P CA -0.066 62.998 63.100 -0.061 0.000 0.789 74 P CB 0.512 32.171 31.700 -0.067 0.000 0.951 75 D N 0.052 120.414 120.400 -0.064 0.000 2.193 75 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 75 D C 0.541 176.798 176.300 -0.073 0.000 1.034 75 D CA -0.226 53.741 54.000 -0.054 0.000 0.902 75 D CB 0.845 41.633 40.800 -0.020 0.000 1.182 75 D HN 0.337 nan 8.370 nan 0.000 0.436 76 R N -0.301 120.153 120.500 -0.077 0.000 2.867 76 R HA 0.648 4.988 4.340 -0.000 0.000 0.268 76 R C -0.955 175.382 176.300 0.062 0.000 1.014 76 R CA -1.215 54.818 56.100 -0.112 0.000 0.946 76 R CB 1.729 31.739 30.300 -0.483 0.000 1.208 76 R HN 0.178 nan 8.270 nan 0.000 0.477 77 K N 1.818 122.309 120.400 0.151 0.000 2.507 77 K HA 0.259 4.579 4.320 -0.000 0.000 0.253 77 K C -0.911 175.893 176.600 0.340 0.000 0.969 77 K CA -0.543 55.826 56.287 0.136 0.000 0.908 77 K CB 1.467 33.950 32.500 -0.028 0.000 1.127 77 K HN 0.489 nan 8.250 nan 0.000 0.437 78 K N 1.606 122.211 120.400 0.342 0.000 2.319 78 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 78 K C -0.858 175.748 176.600 0.011 0.000 1.000 78 K CA 0.019 56.385 56.287 0.131 0.000 0.943 78 K CB 1.019 33.523 32.500 0.008 0.000 0.950 78 K HN 0.643 nan 8.250 nan 0.000 0.485 79 A N 3.586 126.363 122.820 -0.072 0.000 2.465 79 A HA 0.434 4.754 4.320 -0.000 0.000 0.292 79 A C -1.332 176.117 177.584 -0.226 0.000 1.041 79 A CA -0.714 51.280 52.037 -0.072 0.000 0.718 79 A CB 0.769 19.808 19.000 0.064 0.000 1.266 79 A HN 0.766 nan 8.150 nan 0.000 0.403 80 I N 3.899 124.346 120.570 -0.204 0.000 2.382 80 I HA 0.683 4.853 4.170 -0.000 0.000 0.286 80 I C -0.880 175.119 176.117 -0.196 0.000 1.002 80 I CA -0.885 60.256 61.300 -0.266 0.000 1.135 80 I CB 1.380 39.242 38.000 -0.230 0.000 1.288 80 I HN 0.609 nan 8.210 nan 0.000 0.448 81 V N 3.854 123.633 119.914 -0.224 0.000 2.547 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 81 V C -0.476 175.558 176.094 -0.100 0.000 1.040 81 V CA -0.614 61.619 62.300 -0.111 0.000 0.913 81 V CB 1.546 33.346 31.823 -0.039 0.000 0.992 81 V HN 0.854 nan 8.190 nan 0.000 0.449 82 Q N 3.980 123.743 119.800 -0.062 0.000 2.509 82 Q HA 0.486 4.826 4.340 -0.000 0.000 0.236 82 Q C -0.375 175.616 176.000 -0.014 0.000 1.073 82 Q CA -0.490 55.274 55.803 -0.066 0.000 0.867 82 Q CB 0.689 29.389 28.738 -0.062 0.000 1.181 82 Q HN 1.210 nan 8.270 nan 0.000 0.526 83 V N 1.377 121.301 119.914 0.016 0.000 2.999 83 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 83 V C 0.615 176.734 176.094 0.042 0.000 1.084 83 V CA -0.509 61.836 62.300 0.075 0.000 1.155 83 V CB -0.017 31.917 31.823 0.186 0.000 0.975 83 V HN 0.822 nan 8.190 nan 0.000 0.490 84 A N 5.260 128.109 122.820 0.049 0.000 2.561 84 A HA 0.339 4.659 4.320 -0.000 0.000 0.234 84 A C -1.488 176.114 177.584 0.030 0.000 1.055 84 A CA -0.597 51.460 52.037 0.033 0.000 0.756 84 A CB -0.749 18.273 19.000 0.036 0.000 0.986 84 A HN 0.941 nan 8.150 nan 0.000 0.505 85 P HA 0.217 nan 4.420 nan 0.000 0.262 85 P C 0.401 177.713 177.300 0.019 0.000 1.455 85 P CA 1.199 64.305 63.100 0.010 0.000 1.217 85 P CB -0.233 31.468 31.700 0.002 0.000 1.625 86 G N 2.358 111.176 108.800 0.031 0.000 2.507 86 G HA2 0.041 4.001 3.960 -0.000 0.000 0.225 86 G HA3 0.041 4.001 3.960 -0.000 0.000 0.225 86 G C -0.561 174.367 174.900 0.048 0.000 1.078 86 G CA -0.516 44.605 45.100 0.034 0.000 0.939 86 G HN 0.614 nan 8.290 nan 0.000 0.538 87 Q N -0.958 118.884 119.800 0.070 0.000 2.738 87 Q HA 0.745 5.085 4.340 -0.000 0.000 0.301 87 Q C -1.259 174.828 176.000 0.145 0.000 0.901 87 Q CA -1.260 54.596 55.803 0.087 0.000 0.756 87 Q CB 1.330 30.117 28.738 0.082 0.000 1.463 87 Q HN 0.533 nan 8.270 nan 0.000 0.432 88 K N -0.293 120.179 120.400 0.120 0.000 2.607 88 K HA 0.557 4.877 4.320 -0.000 0.000 0.287 88 K C -1.304 175.229 176.600 -0.111 0.000 0.996 88 K CA -0.996 55.366 56.287 0.125 0.000 0.876 88 K CB 1.408 33.984 32.500 0.126 0.000 1.496 88 K HN 0.472 nan 8.250 nan 0.000 0.415 89 I N 2.500 122.791 120.570 -0.465 0.000 2.388 89 I HA 0.149 4.319 4.170 -0.000 0.000 0.281 89 I C 0.701 176.631 176.117 -0.311 0.000 1.046 89 I CA -0.248 60.786 61.300 -0.443 0.000 1.187 89 I CB 0.492 38.019 38.000 -0.788 0.000 1.351 89 I HN 0.852 nan 8.210 nan 0.000 0.472 90 E N 3.645 123.760 120.200 -0.142 0.000 2.209 90 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 90 E C 2.031 178.564 176.600 -0.111 0.000 0.993 90 E CA 1.408 57.743 56.400 -0.108 0.000 0.819 90 E CB 0.392 30.060 29.700 -0.053 0.000 0.745 90 E HN 0.791 nan 8.360 nan 0.000 0.477 91 A N 0.903 123.676 122.820 -0.078 0.000 1.897 91 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 91 A C 2.119 179.646 177.584 -0.094 0.000 1.181 91 A CA 0.844 52.859 52.037 -0.037 0.000 0.620 91 A CB -0.402 18.638 19.000 0.068 0.000 0.821 91 A HN 0.137 nan 8.150 nan 0.000 0.443 92 L N -0.482 120.619 121.223 -0.204 0.000 2.217 92 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 92 L C 2.532 179.064 176.870 -0.562 0.000 1.107 92 L CA 0.679 55.329 54.840 -0.317 0.000 0.783 92 L CB -0.417 41.391 42.059 -0.420 0.000 0.919 92 L HN 0.352 nan 8.230 nan 0.000 0.442 93 E N 0.690 120.600 120.200 -0.483 0.000 2.023 93 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 93 E C 1.411 177.835 176.600 -0.293 0.000 1.003 93 E CA 0.877 57.022 56.400 -0.424 0.000 0.809 93 E CB -0.877 28.689 29.700 -0.223 0.000 0.755 93 E HN 0.409 nan 8.360 nan 0.000 0.449 94 G N 0.000 108.691 108.800 -0.181 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925