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 1vs6_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 F N -0.537 119.348 119.950 -0.109 0.000 2.183 2 F HA -0.260 4.267 4.527 -0.000 0.000 0.318 2 F C 0.371 176.087 175.800 -0.140 0.000 0.129 2 F CA 1.747 59.663 58.000 -0.140 0.000 0.912 2 F CB -0.968 37.904 39.000 -0.213 0.000 4.135 2 F HN 0.596 nan 8.300 nan 0.000 0.137 3 T N -1.153 113.505 114.554 0.173 0.000 3.094 3 T HA 0.609 4.959 4.350 -0.000 0.000 0.373 3 T C -0.944 173.711 174.700 -0.075 0.000 1.806 3 T CA -0.442 61.661 62.100 0.004 0.000 1.107 3 T CB 1.249 70.126 68.868 0.016 0.000 1.632 3 T HN 0.823 nan 8.240 nan 0.000 0.488 4 I N 2.771 123.271 120.570 -0.117 0.000 2.787 4 I HA 0.204 4.374 4.170 -0.000 0.000 0.275 4 I C -0.165 175.903 176.117 -0.082 0.000 1.371 4 I CA -0.905 60.321 61.300 -0.124 0.000 0.949 4 I CB 0.851 38.711 38.000 -0.235 0.000 1.407 4 I HN 0.721 nan 8.210 nan 0.000 0.557 5 N N 4.210 122.881 118.700 -0.049 0.000 2.492 5 N HA 0.582 5.322 4.740 -0.000 0.000 0.262 5 N C -0.459 175.023 175.510 -0.047 0.000 1.202 5 N CA -0.072 52.952 53.050 -0.043 0.000 0.926 5 N CB 2.278 40.747 38.487 -0.029 0.000 1.078 5 N HN 0.513 nan 8.380 nan 0.000 0.454 6 A N 0.838 123.630 122.820 -0.046 0.000 2.493 6 A HA 0.572 4.892 4.320 -0.000 0.000 0.300 6 A C -1.127 176.434 177.584 -0.038 0.000 1.152 6 A CA -0.787 51.219 52.037 -0.052 0.000 0.643 6 A CB 1.296 20.269 19.000 -0.046 0.000 1.316 6 A HN 0.621 nan 8.150 nan 0.000 0.469 7 E N -0.808 119.370 120.200 -0.036 0.000 2.412 7 E HA 0.593 4.943 4.350 -0.000 0.000 0.255 7 E C -0.916 175.680 176.600 -0.007 0.000 0.933 7 E CA -0.711 55.677 56.400 -0.021 0.000 0.823 7 E CB 1.598 31.284 29.700 -0.022 0.000 1.352 7 E HN 0.438 nan 8.360 nan 0.000 0.406 8 V N 1.728 121.643 119.914 0.001 0.000 2.567 8 V HA 0.228 4.348 4.120 -0.000 0.000 0.289 8 V C 0.654 176.759 176.094 0.019 0.000 1.049 8 V CA -0.692 61.617 62.300 0.014 0.000 0.969 8 V CB 1.053 32.884 31.823 0.013 0.000 0.995 8 V HN 0.385 nan 8.190 nan 0.000 0.471 9 R N 2.906 123.425 120.500 0.033 0.000 2.458 9 R HA 0.066 4.406 4.340 -0.000 0.000 0.303 9 R C 1.026 177.345 176.300 0.031 0.000 1.013 9 R CA 0.395 56.518 56.100 0.039 0.000 1.026 9 R CB 0.209 30.544 30.300 0.059 0.000 0.948 9 R HN 0.846 nan 8.270 nan 0.000 0.417 10 K N 3.245 123.661 120.400 0.026 0.000 1.992 10 K HA -0.046 4.273 4.320 -0.000 0.000 0.210 10 K C -0.046 176.568 176.600 0.024 0.000 1.036 10 K CA 0.866 57.166 56.287 0.021 0.000 0.946 10 K CB 0.136 32.647 32.500 0.017 0.000 0.742 10 K HN 0.576 nan 8.250 nan 0.000 0.442 11 E N -0.097 120.119 120.200 0.026 0.000 2.302 11 E HA 0.109 4.459 4.350 -0.000 0.000 0.255 11 E C -0.892 175.727 176.600 0.032 0.000 1.099 11 E CA -0.703 55.712 56.400 0.026 0.000 0.929 11 E CB 1.311 31.024 29.700 0.023 0.000 1.203 11 E HN 0.097 nan 8.360 nan 0.000 0.459 12 Q N 0.158 119.974 119.800 0.027 0.000 2.347 12 Q HA 0.562 4.902 4.340 -0.000 0.000 0.271 12 Q C -0.729 175.284 176.000 0.021 0.000 1.064 12 Q CA -0.016 55.804 55.803 0.028 0.000 0.800 12 Q CB 1.881 30.634 28.738 0.025 0.000 1.304 12 Q HN 0.658 nan 8.270 nan 0.000 0.438 13 G N 2.689 111.501 108.800 0.020 0.000 2.479 13 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 13 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 13 G C -0.129 174.780 174.900 0.014 0.000 1.295 13 G CA -0.174 44.932 45.100 0.011 0.000 0.922 13 G HN 0.751 nan 8.290 nan 0.000 0.582 14 K N -0.069 120.335 120.400 0.006 0.000 2.063 14 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 14 K C 2.628 179.239 176.600 0.018 0.000 1.048 14 K CA 2.557 58.850 56.287 0.009 0.000 0.928 14 K CB -0.920 31.581 32.500 0.001 0.000 0.713 14 K HN 1.103 nan 8.250 nan 0.000 0.442 15 G N 0.761 109.569 108.800 0.015 0.000 2.764 15 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.219 15 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.219 15 G C 1.598 176.511 174.900 0.022 0.000 1.259 15 G CA 1.796 46.906 45.100 0.016 0.000 0.793 15 G HN 0.518 nan 8.290 nan 0.000 0.633 16 A N -0.136 122.700 122.820 0.025 0.000 1.902 16 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 16 A C 2.699 180.308 177.584 0.041 0.000 1.181 16 A CA 2.263 54.318 52.037 0.030 0.000 0.623 16 A CB -0.733 18.286 19.000 0.030 0.000 0.818 16 A HN 0.390 nan 8.150 nan 0.000 0.443 17 S N -0.060 115.669 115.700 0.048 0.000 2.389 17 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 17 S C 2.035 176.677 174.600 0.069 0.000 1.048 17 S CA 1.938 60.179 58.200 0.068 0.000 1.117 17 S CB -0.459 62.779 63.200 0.063 0.000 1.020 17 S HN 0.661 nan 8.310 nan 0.000 0.430 18 R N 0.714 121.245 120.500 0.053 0.000 2.133 18 R HA -0.096 4.244 4.340 -0.000 0.000 0.247 18 R C 2.618 178.945 176.300 0.046 0.000 1.151 18 R CA 1.436 57.566 56.100 0.050 0.000 0.971 18 R CB -0.321 30.001 30.300 0.037 0.000 0.866 18 R HN 0.387 nan 8.270 nan 0.000 0.447 19 R N 0.546 121.069 120.500 0.039 0.000 2.066 19 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 19 R C 2.407 178.729 176.300 0.036 0.000 1.131 19 R CA 1.201 57.320 56.100 0.032 0.000 0.955 19 R CB -0.427 29.888 30.300 0.026 0.000 0.851 19 R HN 0.226 nan 8.270 nan 0.000 0.432 20 L N 0.320 121.571 121.223 0.047 0.000 2.127 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 20 L C 2.550 179.461 176.870 0.068 0.000 1.089 20 L CA 1.410 56.281 54.840 0.051 0.000 0.757 20 L CB -0.365 41.732 42.059 0.064 0.000 0.899 20 L HN 0.179 nan 8.230 nan 0.000 0.434 21 R N -0.190 120.363 120.500 0.088 0.000 2.115 21 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 21 R C 2.402 178.718 176.300 0.027 0.000 1.100 21 R CA 1.076 57.231 56.100 0.092 0.000 0.980 21 R CB -0.372 29.985 30.300 0.096 0.000 0.875 21 R HN 0.319 nan 8.270 nan 0.000 0.445 22 A N 1.170 124.003 122.820 0.022 0.000 2.019 22 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 22 A C 1.779 179.363 177.584 0.001 0.000 1.164 22 A CA 1.489 53.528 52.037 0.003 0.000 0.644 22 A CB -0.117 18.889 19.000 0.010 0.000 0.805 22 A HN 0.320 nan 8.150 nan 0.000 0.449 23 A N -1.118 121.709 122.820 0.012 0.000 2.833 23 A HA 0.469 4.789 4.320 -0.000 0.000 0.293 23 A C 0.736 178.330 177.584 0.017 0.000 1.338 23 A CA 0.331 52.374 52.037 0.010 0.000 0.959 23 A CB -0.564 18.442 19.000 0.009 0.000 1.094 23 A HN 0.457 nan 8.150 nan 0.000 0.569 24 N N -0.394 118.319 118.700 0.021 0.000 1.771 24 N HA -0.234 4.506 4.740 -0.000 0.000 0.215 24 N C 0.248 175.835 175.510 0.130 0.000 0.901 24 N CA 2.361 55.450 53.050 0.065 0.000 4.070 24 N CB -1.299 37.232 38.487 0.075 0.000 0.698 24 N HN 0.721 nan 8.380 nan 0.000 0.274 25 K N 0.852 121.268 120.400 0.027 0.000 2.339 25 K HA 0.263 4.583 4.320 -0.000 0.000 0.260 25 K C 0.030 176.660 176.600 0.050 0.000 0.989 25 K CA 1.073 57.300 56.287 -0.099 0.000 0.888 25 K CB 0.054 32.501 32.500 -0.089 0.000 0.983 25 K HN 0.405 nan 8.250 nan 0.000 0.515 26 F N -2.777 117.241 119.950 0.115 0.000 2.719 26 F HA 0.412 4.939 4.527 -0.000 0.000 0.309 26 F C -3.079 172.783 175.800 0.105 0.000 1.138 26 F CA -3.146 54.925 58.000 0.119 0.000 0.943 26 F CB 0.387 39.489 39.000 0.171 0.000 1.304 26 F HN 0.326 nan 8.300 nan 0.000 0.445 27 P HA 0.529 nan 4.420 nan 0.000 0.271 27 P C -0.960 176.538 177.300 0.330 0.000 1.244 27 P CA 0.199 63.508 63.100 0.347 0.000 0.793 27 P CB 1.507 33.425 31.700 0.364 0.000 0.984 28 A N 0.369 123.322 122.820 0.221 0.000 2.522 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 28 A C -1.247 176.429 177.584 0.153 0.000 1.001 28 A CA -0.614 51.434 52.037 0.017 0.000 0.642 28 A CB 0.400 19.489 19.000 0.148 0.000 1.326 28 A HN 0.565 nan 8.150 nan 0.000 0.435 29 I N -1.710 118.945 120.570 0.142 0.000 2.913 29 I HA 0.775 4.945 4.170 -0.000 0.000 0.302 29 I C -1.306 174.959 176.117 0.247 0.000 1.246 29 I CA -0.929 60.523 61.300 0.254 0.000 1.010 29 I CB 2.234 40.456 38.000 0.371 0.000 1.259 29 I HN 0.519 nan 8.210 nan 0.000 0.434 30 I N 4.778 125.481 120.570 0.221 0.000 2.439 30 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 30 I C -1.274 174.937 176.117 0.157 0.000 1.021 30 I CA -0.608 60.757 61.300 0.109 0.000 1.091 30 I CB 1.729 39.774 38.000 0.075 0.000 1.242 30 I HN 0.657 nan 8.210 nan 0.000 0.439 31 Y N 3.526 123.882 120.300 0.093 0.000 2.625 31 Y HA 0.919 5.469 4.550 -0.000 0.000 0.338 31 Y C -0.306 175.630 175.900 0.060 0.000 1.123 31 Y CA -1.712 56.429 58.100 0.068 0.000 1.046 31 Y CB 1.799 40.299 38.460 0.068 0.000 1.299 31 Y HN 0.701 nan 8.280 nan 0.000 0.464 32 G N 0.282 109.231 108.800 0.248 0.000 3.088 32 G HA2 0.573 4.533 3.960 -0.000 0.000 0.620 32 G HA3 0.573 4.533 3.960 -0.000 0.000 0.620 32 G C -0.328 174.626 174.900 0.090 0.000 1.375 32 G CA -0.022 45.170 45.100 0.154 0.000 1.016 32 G HN 2.588 nan 8.290 nan 0.000 0.590 33 G N 1.215 110.065 108.800 0.083 0.000 2.685 33 G HA2 0.018 3.978 3.960 -0.000 0.000 0.387 33 G HA3 0.018 3.978 3.960 -0.000 0.000 0.387 33 G C 0.865 175.797 174.900 0.052 0.000 1.324 33 G CA 0.340 45.473 45.100 0.055 0.000 0.878 33 G HN 1.250 nan 8.290 nan 0.000 0.527 34 K N 0.754 121.176 120.400 0.038 0.000 2.286 34 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 34 K C 0.976 177.598 176.600 0.037 0.000 1.045 34 K CA 1.569 57.876 56.287 0.033 0.000 0.935 34 K CB -0.184 32.330 32.500 0.024 0.000 0.737 34 K HN 0.621 nan 8.250 nan 0.000 0.460 35 E N 1.272 121.497 120.200 0.042 0.000 2.324 35 E HA 0.219 4.569 4.350 -0.000 0.000 0.271 35 E C -0.288 176.351 176.600 0.065 0.000 1.028 35 E CA -0.135 56.292 56.400 0.045 0.000 0.890 35 E CB 0.808 30.532 29.700 0.039 0.000 1.004 35 E HN 0.066 nan 8.360 nan 0.000 0.431 36 A N 4.761 127.617 122.820 0.059 0.000 2.346 36 A HA 0.394 4.714 4.320 -0.000 0.000 0.252 36 A C -1.970 175.672 177.584 0.096 0.000 1.089 36 A CA -1.154 50.925 52.037 0.069 0.000 0.797 36 A CB -0.511 18.518 19.000 0.050 0.000 1.047 36 A HN 0.440 nan 8.150 nan 0.000 0.494 37 P HA 0.226 nan 4.420 nan 0.000 0.267 37 P C -0.913 176.461 177.300 0.125 0.000 1.195 37 P CA 0.277 63.474 63.100 0.162 0.000 0.773 37 P CB 0.250 32.029 31.700 0.132 0.000 0.837 38 L N 1.596 122.905 121.223 0.144 0.000 2.563 38 L HA 0.578 4.918 4.340 -0.000 0.000 0.259 38 L C -0.708 176.239 176.870 0.128 0.000 1.034 38 L CA -0.480 54.425 54.840 0.109 0.000 0.899 38 L CB 0.648 42.756 42.059 0.081 0.000 1.159 38 L HN 0.368 nan 8.230 nan 0.000 0.456 39 A N 5.560 128.454 122.820 0.123 0.000 2.409 39 A HA 0.665 4.985 4.320 -0.000 0.000 0.262 39 A C 0.018 177.667 177.584 0.110 0.000 1.113 39 A CA -0.182 51.938 52.037 0.138 0.000 0.790 39 A CB 0.000 19.077 19.000 0.129 0.000 1.046 39 A HN 0.727 nan 8.150 nan 0.000 0.496 40 I N -0.739 119.904 120.570 0.121 0.000 3.516 40 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 40 I C -0.651 175.514 176.117 0.080 0.000 1.143 40 I CA -1.063 60.288 61.300 0.086 0.000 1.003 40 I CB 1.615 39.661 38.000 0.078 0.000 1.347 40 I HN 0.801 nan 8.210 nan 0.000 0.486 41 E N 2.294 122.507 120.200 0.022 0.000 2.274 41 E HA 0.642 4.992 4.350 -0.000 0.000 0.269 41 E C -1.754 174.745 176.600 -0.168 0.000 0.891 41 E CA -0.808 55.562 56.400 -0.050 0.000 0.784 41 E CB 2.177 31.857 29.700 -0.035 0.000 1.225 41 E HN 0.676 nan 8.360 nan 0.000 0.412 42 L N 0.581 121.556 121.223 -0.415 0.000 2.333 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 42 L C 0.273 176.652 176.870 -0.820 0.000 1.010 42 L CA -1.339 53.205 54.840 -0.492 0.000 0.818 42 L CB 1.396 43.284 42.059 -0.285 0.000 1.306 42 L HN 0.561 nan 8.230 nan 0.000 0.430 43 D N -0.197 119.974 120.400 -0.383 0.000 2.382 43 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 43 D C 0.295 176.545 176.300 -0.083 0.000 1.146 43 D CA 0.308 54.182 54.000 -0.210 0.000 0.897 43 D CB 1.216 41.983 40.800 -0.056 0.000 1.197 43 D HN 0.683 nan 8.370 nan 0.000 0.432 44 H N 2.148 121.265 119.070 0.079 0.000 2.266 44 H HA -0.063 4.493 4.556 -0.000 0.000 0.309 44 H C 1.136 176.614 175.328 0.252 0.000 1.054 44 H CA 1.668 57.952 56.048 0.394 0.000 1.328 44 H CB 0.045 29.991 29.762 0.307 0.000 1.407 44 H HN 0.469 nan 8.280 nan 0.000 0.508 45 D N 0.143 120.704 120.400 0.268 0.000 2.276 45 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 45 D C 1.765 178.125 176.300 0.101 0.000 1.004 45 D CA 1.395 55.487 54.000 0.153 0.000 0.898 45 D CB 0.053 40.928 40.800 0.124 0.000 0.906 45 D HN 0.217 nan 8.370 nan 0.000 0.457 46 K N -0.038 120.425 120.400 0.105 0.000 2.065 46 K HA 0.024 4.344 4.320 -0.000 0.000 0.211 46 K C 2.112 178.789 176.600 0.129 0.000 1.025 46 K CA 0.208 56.553 56.287 0.096 0.000 0.948 46 K CB -0.646 31.896 32.500 0.071 0.000 0.798 46 K HN -0.160 nan 8.250 nan 0.000 0.450 47 V N 1.624 121.645 119.914 0.179 0.000 2.546 47 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 47 V C 2.239 178.479 176.094 0.244 0.000 1.076 47 V CA 1.963 64.438 62.300 0.291 0.000 1.087 47 V CB -0.568 31.563 31.823 0.514 0.000 0.674 47 V HN 0.413 nan 8.190 nan 0.000 0.470 48 M N 0.967 120.595 119.600 0.046 0.000 2.288 48 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 48 M C 1.491 177.771 176.300 -0.033 0.000 1.072 48 M CA 1.691 56.892 55.300 -0.166 0.000 1.132 48 M CB -0.804 31.495 32.600 -0.502 0.000 1.386 48 M HN 0.279 nan 8.290 nan 0.000 0.432 49 N N -0.987 117.744 118.700 0.052 0.000 2.280 49 N HA 0.187 4.927 4.740 -0.000 0.000 0.192 49 N C 0.917 176.519 175.510 0.153 0.000 1.109 49 N CA 0.409 53.509 53.050 0.084 0.000 0.855 49 N CB -0.076 38.459 38.487 0.079 0.000 0.974 49 N HN 0.432 nan 8.380 nan 0.000 0.482 50 M N -0.285 119.448 119.600 0.220 0.000 2.556 50 M HA 0.002 4.482 4.480 -0.000 0.000 0.245 50 M C 0.678 177.235 176.300 0.428 0.000 1.128 50 M CA 0.452 55.949 55.300 0.328 0.000 1.069 50 M CB 0.122 32.841 32.600 0.198 0.000 1.469 50 M HN 0.166 nan 8.290 nan 0.000 0.494 51 Q N 0.069 120.045 119.800 0.293 0.000 2.225 51 Q HA 0.377 4.717 4.340 -0.000 0.000 0.222 51 Q C 1.318 177.408 176.000 0.151 0.000 0.887 51 Q CA 0.280 56.131 55.803 0.081 0.000 0.958 51 Q CB -0.163 28.364 28.738 -0.351 0.000 1.058 51 Q HN 0.291 nan 8.270 nan 0.000 0.459 52 A N 1.160 124.100 122.820 0.199 0.000 1.873 52 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 52 A C 1.178 178.864 177.584 0.171 0.000 1.193 52 A CA 1.429 53.562 52.037 0.159 0.000 0.629 52 A CB -0.032 19.059 19.000 0.152 0.000 0.826 52 A HN 0.337 nan 8.150 nan 0.000 0.447 53 K N -2.924 117.608 120.400 0.219 0.000 2.395 53 K HA 0.597 4.917 4.320 -0.000 0.000 0.245 53 K C 0.863 177.636 176.600 0.288 0.000 1.017 53 K CA 0.062 56.477 56.287 0.212 0.000 0.852 53 K CB 1.756 34.352 32.500 0.159 0.000 1.311 53 K HN 0.108 nan 8.250 nan 0.000 0.452 54 A N 1.592 124.582 122.820 0.283 0.000 2.104 54 A HA -0.213 4.107 4.320 -0.000 0.000 0.223 54 A C 1.378 179.150 177.584 0.312 0.000 1.164 54 A CA 2.116 54.370 52.037 0.363 0.000 0.659 54 A CB -0.644 18.496 19.000 0.233 0.000 0.808 54 A HN 0.860 nan 8.150 nan 0.000 0.465 55 E N -1.664 118.707 120.200 0.284 0.000 2.284 55 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 55 E C 1.543 178.320 176.600 0.295 0.000 1.008 55 E CA 1.311 57.919 56.400 0.346 0.000 0.829 55 E CB -0.308 29.661 29.700 0.449 0.000 0.744 55 E HN 0.877 nan 8.360 nan 0.000 0.491 56 F N -0.559 119.297 119.950 -0.156 0.000 2.234 56 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 56 F C 1.098 176.544 175.800 -0.590 0.000 1.089 56 F CA 0.723 58.317 58.000 -0.677 0.000 1.343 56 F CB 0.305 38.706 39.000 -0.999 0.000 1.040 56 F HN -0.021 nan 8.300 nan 0.000 0.498 57 Y N -1.242 119.238 120.300 0.299 0.000 2.485 57 Y HA 0.252 4.802 4.550 -0.000 0.000 0.260 57 Y C 1.583 177.559 175.900 0.127 0.000 1.173 57 Y CA -0.118 58.098 58.100 0.193 0.000 1.252 57 Y CB -0.099 38.420 38.460 0.099 0.000 1.123 57 Y HN -0.077 nan 8.280 nan 0.000 0.524 58 S N -1.465 114.363 115.700 0.212 0.000 3.200 58 S HA 0.024 4.494 4.470 -0.000 0.000 0.209 58 S C 0.432 175.094 174.600 0.104 0.000 0.869 58 S CA -0.398 57.894 58.200 0.154 0.000 0.820 58 S CB 0.340 63.631 63.200 0.151 0.000 0.834 58 S HN 0.209 nan 8.310 nan 0.000 0.622 59 E N 2.566 122.830 120.200 0.107 0.000 2.383 59 E HA 0.206 4.556 4.350 -0.000 0.000 0.264 59 E C -0.734 175.890 176.600 0.040 0.000 1.050 59 E CA -0.058 56.390 56.400 0.080 0.000 0.896 59 E CB 0.928 30.693 29.700 0.108 0.000 0.982 59 E HN 0.041 nan 8.360 nan 0.000 0.424 60 V N 5.299 125.220 119.914 0.011 0.000 2.599 60 V HA -0.010 4.110 4.120 -0.000 0.000 0.300 60 V C 0.804 176.855 176.094 -0.071 0.000 1.034 60 V CA 0.414 62.691 62.300 -0.039 0.000 1.115 60 V CB 0.020 31.820 31.823 -0.038 0.000 0.934 60 V HN 0.469 nan 8.190 nan 0.000 0.485 61 L N 4.023 125.136 121.223 -0.183 0.000 2.376 61 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 61 L C 0.305 177.025 176.870 -0.250 0.000 1.035 61 L CA -0.644 54.040 54.840 -0.260 0.000 0.800 61 L CB 1.892 43.626 42.059 -0.542 0.000 1.290 61 L HN 0.743 nan 8.230 nan 0.000 0.462 62 T N -1.647 112.767 114.554 -0.234 0.000 2.963 62 T HA 0.522 4.872 4.350 -0.000 0.000 0.328 62 T C -0.375 174.192 174.700 -0.222 0.000 1.048 62 T CA -0.409 61.573 62.100 -0.196 0.000 1.033 62 T CB 0.154 68.956 68.868 -0.111 0.000 1.010 62 T HN 0.352 nan 8.240 nan 0.000 0.469 63 I N 3.546 123.951 120.570 -0.275 0.000 2.270 63 I HA 0.107 4.277 4.170 -0.000 0.000 0.300 63 I C 0.388 176.425 176.117 -0.133 0.000 1.186 63 I CA -0.728 60.431 61.300 -0.235 0.000 1.431 63 I CB 0.172 38.000 38.000 -0.286 0.000 1.485 63 I HN 0.455 nan 8.210 nan 0.000 0.650 64 V N 7.331 127.184 119.914 -0.102 0.000 2.450 64 V HA -0.016 4.104 4.120 -0.000 0.000 0.264 64 V C 0.414 176.476 176.094 -0.054 0.000 0.996 64 V CA 0.081 62.340 62.300 -0.068 0.000 1.138 64 V CB -0.717 31.074 31.823 -0.053 0.000 1.051 64 V HN 0.553 nan 8.190 nan 0.000 0.470 65 V N 0.873 120.759 119.914 -0.048 0.000 2.932 65 V HA 0.616 4.736 4.120 -0.000 0.000 0.307 65 V C 0.363 176.442 176.094 -0.025 0.000 1.147 65 V CA -0.645 61.635 62.300 -0.033 0.000 0.951 65 V CB 1.833 33.640 31.823 -0.027 0.000 1.031 65 V HN 0.678 nan 8.190 nan 0.000 0.426 66 D N 1.982 122.372 120.400 -0.017 0.000 3.077 66 D HA -0.255 4.385 4.640 -0.000 0.000 0.217 66 D C 1.434 177.725 176.300 -0.015 0.000 1.162 66 D CA 2.449 56.442 54.000 -0.012 0.000 0.943 66 D CB -0.927 39.868 40.800 -0.008 0.000 1.122 66 D HN 2.393 nan 8.370 nan 0.000 0.413 67 G N 0.295 109.084 108.800 -0.020 0.000 2.353 67 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.258 67 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.258 67 G C 0.389 175.276 174.900 -0.022 0.000 1.013 67 G CA 1.657 46.744 45.100 -0.020 0.000 0.622 67 G HN 0.832 nan 8.290 nan 0.000 0.535 68 K N 1.207 121.594 120.400 -0.021 0.000 2.230 68 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 68 K C 0.446 177.028 176.600 -0.030 0.000 1.008 68 K CA -0.138 56.136 56.287 -0.021 0.000 0.910 68 K CB 1.047 33.537 32.500 -0.017 0.000 0.994 68 K HN 0.351 nan 8.250 nan 0.000 0.495 69 E N 1.569 121.751 120.200 -0.030 0.000 2.392 69 E HA -0.011 4.339 4.350 -0.000 0.000 0.259 69 E C 0.191 176.763 176.600 -0.048 0.000 1.108 69 E CA -0.425 55.951 56.400 -0.039 0.000 0.916 69 E CB 0.542 30.222 29.700 -0.034 0.000 0.989 69 E HN 0.710 nan 8.360 nan 0.000 0.432 70 I N -0.863 119.667 120.570 -0.067 0.000 3.194 70 I HA 0.229 4.399 4.170 -0.000 0.000 0.281 70 I C -0.599 175.457 176.117 -0.103 0.000 0.940 70 I CA -0.075 61.174 61.300 -0.085 0.000 2.252 70 I CB -1.088 36.844 38.000 -0.113 0.000 1.665 70 I HN 0.557 nan 8.210 nan 0.000 0.450 71 K N 2.435 122.752 120.400 -0.139 0.000 6.357 71 K HA -0.050 4.270 4.320 -0.000 0.000 0.664 71 K C -0.231 176.273 176.600 -0.158 0.000 1.803 71 K CA 0.729 56.928 56.287 -0.146 0.000 1.595 71 K CB -1.084 31.360 32.500 -0.093 0.000 1.816 71 K HN 0.579 nan 8.250 nan 0.000 0.323 72 V N -1.269 118.504 119.914 -0.235 0.000 3.707 72 V HA 0.759 4.879 4.120 -0.000 0.000 0.293 72 V C -0.397 175.619 176.094 -0.130 0.000 1.307 72 V CA -0.643 61.536 62.300 -0.203 0.000 0.971 72 V CB 2.050 33.680 31.823 -0.322 0.000 1.263 72 V HN 0.491 nan 8.190 nan 0.000 0.473 73 K N 0.718 121.102 120.400 -0.027 0.000 2.588 73 K HA 0.651 4.971 4.320 -0.000 0.000 0.250 73 K C -0.806 175.934 176.600 0.233 0.000 0.972 73 K CA 0.056 56.381 56.287 0.062 0.000 0.821 73 K CB 1.545 34.067 32.500 0.037 0.000 1.249 73 K HN 1.211 nan 8.250 nan 0.000 0.442 74 A N 3.852 126.852 122.820 0.300 0.000 2.541 74 A HA 0.048 4.368 4.320 -0.000 0.000 0.293 74 A C 1.163 178.894 177.584 0.244 0.000 1.307 74 A CA 0.401 52.671 52.037 0.388 0.000 0.978 74 A CB 0.021 19.307 19.000 0.476 0.000 1.111 74 A HN 0.823 nan 8.150 nan 0.000 0.535 75 Q N 1.678 121.563 119.800 0.143 0.000 2.019 75 Q HA 0.008 4.348 4.340 -0.000 0.000 0.195 75 Q C 0.182 176.224 176.000 0.070 0.000 0.981 75 Q CA 0.988 56.850 55.803 0.098 0.000 0.832 75 Q CB 0.073 28.856 28.738 0.076 0.000 0.902 75 Q HN 0.832 nan 8.270 nan 0.000 0.461 76 D N -0.737 119.679 120.400 0.027 0.000 2.326 76 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 76 D C -1.754 174.508 176.300 -0.064 0.000 1.001 76 D CA -0.637 53.361 54.000 -0.003 0.000 0.961 76 D CB 2.158 42.975 40.800 0.028 0.000 1.183 76 D HN 0.041 nan 8.370 nan 0.000 0.502 77 V N 2.292 122.162 119.914 -0.073 0.000 2.559 77 V HA 0.264 4.384 4.120 -0.000 0.000 0.289 77 V C -1.462 174.578 176.094 -0.091 0.000 1.036 77 V CA -0.462 61.765 62.300 -0.121 0.000 0.887 77 V CB 1.429 33.179 31.823 -0.121 0.000 1.022 77 V HN 0.587 nan 8.190 nan 0.000 0.442 78 Q N 6.870 126.630 119.800 -0.066 0.000 2.678 78 Q HA 0.325 4.665 4.340 -0.000 0.000 0.222 78 Q C 0.320 176.290 176.000 -0.049 0.000 1.281 78 Q CA -0.342 55.444 55.803 -0.029 0.000 0.994 78 Q CB 0.397 29.156 28.738 0.036 0.000 1.452 78 Q HN 0.754 nan 8.270 nan 0.000 0.570 79 R N 0.176 120.644 120.500 -0.054 0.000 2.679 79 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 79 R C -0.094 176.224 176.300 0.030 0.000 1.076 79 R CA -0.593 55.493 56.100 -0.024 0.000 1.160 79 R CB 0.431 30.712 30.300 -0.033 0.000 1.054 79 R HN 0.407 nan 8.270 nan 0.000 0.507 80 H N 1.436 120.500 119.070 -0.011 0.000 2.897 80 H HA 0.034 4.590 4.556 -0.000 0.000 0.347 80 H C -1.510 173.862 175.328 0.073 0.000 1.068 80 H CA -0.752 55.309 56.048 0.022 0.000 1.426 80 H CB 0.993 30.747 29.762 -0.014 0.000 1.410 80 H HN 0.409 nan 8.280 nan 0.000 0.597 81 P HA -0.182 nan 4.420 nan 0.000 0.216 81 P C -0.069 177.473 177.300 0.404 0.000 1.153 81 P CA 2.219 65.404 63.100 0.143 0.000 0.858 81 P CB 0.066 31.796 31.700 0.051 0.000 0.789 82 Y N -5.475 115.016 120.300 0.318 0.000 2.449 82 Y HA 0.416 4.966 4.550 -0.000 0.000 0.278 82 Y C 0.347 176.320 175.900 0.122 0.000 1.066 82 Y CA -0.828 57.383 58.100 0.185 0.000 1.166 82 Y CB 0.106 38.636 38.460 0.117 0.000 1.346 82 Y HN -0.383 nan 8.280 nan 0.000 0.562 83 K N 3.518 123.754 120.400 -0.273 0.000 2.249 83 K HA 0.242 4.562 4.320 -0.000 0.000 0.280 83 K C -2.624 173.816 176.600 -0.265 0.000 1.033 83 K CA -1.828 54.102 56.287 -0.596 0.000 0.946 83 K CB 0.699 32.447 32.500 -1.254 0.000 1.005 83 K HN -0.092 nan 8.250 nan 0.000 0.469 84 P HA -0.099 nan 4.420 nan 0.000 0.238 84 P C -1.151 176.144 177.300 -0.009 0.000 1.679 84 P CA 0.653 63.720 63.100 -0.055 0.000 1.080 84 P CB -0.250 31.425 31.700 -0.042 0.000 1.961 85 K N -0.351 120.064 120.400 0.024 0.000 2.614 85 K HA 0.600 4.920 4.320 -0.000 0.000 0.293 85 K C -1.665 175.015 176.600 0.134 0.000 1.045 85 K CA -1.051 55.339 56.287 0.172 0.000 0.880 85 K CB 0.585 33.177 32.500 0.153 0.000 1.552 85 K HN -0.209 nan 8.250 nan 0.000 0.404 86 L N 0.243 121.564 121.223 0.163 0.000 2.256 86 L HA 0.455 4.795 4.340 -0.000 0.000 0.261 86 L C 0.362 177.230 176.870 -0.004 0.000 1.022 86 L CA -0.255 54.567 54.840 -0.030 0.000 0.828 86 L CB 1.783 43.662 42.059 -0.300 0.000 1.374 86 L HN 0.939 nan 8.230 nan 0.000 0.436 87 Q N -0.780 118.970 119.800 -0.083 0.000 2.474 87 Q HA 0.227 4.567 4.340 -0.000 0.000 0.191 87 Q C -0.668 175.334 176.000 0.003 0.000 0.700 87 Q CA 0.211 56.017 55.803 0.005 0.000 0.849 87 Q CB 0.438 29.212 28.738 0.061 0.000 1.232 87 Q HN 0.623 nan 8.270 nan 0.000 0.563 88 H N 0.183 119.196 119.070 -0.096 0.000 2.744 88 H HA 0.571 5.127 4.556 -0.000 0.000 0.339 88 H C -1.417 173.834 175.328 -0.128 0.000 1.004 88 H CA -1.174 54.839 56.048 -0.058 0.000 1.257 88 H CB 0.690 30.452 29.762 -0.000 0.000 1.552 88 H HN 0.153 nan 8.280 nan 0.000 0.522 89 I N 1.326 121.514 120.570 -0.638 0.000 2.603 89 I HA 0.456 4.626 4.170 -0.000 0.000 0.300 89 I C -0.801 174.879 176.117 -0.728 0.000 1.017 89 I CA -0.885 60.065 61.300 -0.584 0.000 1.098 89 I CB 1.900 39.537 38.000 -0.605 0.000 1.279 89 I HN 0.477 nan 8.210 nan 0.000 0.437 90 D N 4.994 125.143 120.400 -0.418 0.000 2.329 90 D HA 0.493 5.133 4.640 -0.000 0.000 0.232 90 D C -1.076 175.071 176.300 -0.255 0.000 1.088 90 D CA 0.291 54.173 54.000 -0.198 0.000 0.835 90 D CB 0.795 41.662 40.800 0.111 0.000 1.078 90 D HN 0.375 nan 8.370 nan 0.000 0.495 91 F N 1.356 121.241 119.950 -0.108 0.000 2.422 91 F HA 0.492 5.019 4.527 -0.000 0.000 0.333 91 F C 0.132 175.708 175.800 -0.375 0.000 1.095 91 F CA -1.103 56.800 58.000 -0.162 0.000 1.038 91 F CB 1.400 40.334 39.000 -0.111 0.000 1.156 91 F HN -0.026 nan 8.300 nan 0.000 0.483 92 V N 3.233 123.114 119.914 -0.055 0.000 2.384 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 92 V C 0.016 176.040 176.094 -0.117 0.000 1.020 92 V CA -1.116 61.053 62.300 -0.218 0.000 0.850 92 V CB 1.460 33.214 31.823 -0.116 0.000 0.987 92 V HN 0.598 nan 8.190 nan 0.000 0.436 93 R N 3.619 124.043 120.500 -0.127 0.000 2.633 93 R HA 0.239 4.579 4.340 -0.000 0.000 0.357 93 R C 0.707 176.978 176.300 -0.048 0.000 0.923 93 R CA 0.543 56.601 56.100 -0.071 0.000 1.046 93 R CB -0.297 29.981 30.300 -0.037 0.000 0.924 93 R HN 0.953 nan 8.270 nan 0.000 0.413 94 A N 0.000 122.787 122.820 -0.056 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 94 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486