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 3ofc_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 0.000 176.196 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.328 0.000 1.302 2 F N 4.572 124.475 119.950 -0.079 0.000 2.512 2 F HA 0.461 4.988 4.527 -0.000 0.000 0.350 2 F C 0.955 176.690 175.800 -0.108 0.000 1.212 2 F CA 0.267 58.212 58.000 -0.091 0.000 1.099 2 F CB 0.143 39.039 39.000 -0.173 0.000 1.238 2 F HN 0.263 nan 8.300 nan 0.000 0.600 3 T N 3.540 118.156 114.554 0.104 0.000 2.767 3 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 3 T C -0.404 174.307 174.700 0.019 0.000 0.973 3 T CA -0.588 61.524 62.100 0.019 0.000 0.996 3 T CB 0.491 69.356 68.868 -0.005 0.000 0.927 3 T HN 0.343 nan 8.240 nan 0.000 0.456 4 I N 5.366 125.909 120.570 -0.044 0.000 2.410 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 4 I C 0.312 176.379 176.117 -0.084 0.000 1.009 4 I CA -0.919 60.348 61.300 -0.054 0.000 1.111 4 I CB 1.297 39.239 38.000 -0.096 0.000 1.262 4 I HN 0.795 nan 8.210 nan 0.000 0.443 5 N N 6.179 124.844 118.700 -0.058 0.000 2.487 5 N HA 0.865 5.605 4.740 -0.000 0.000 0.292 5 N C -0.870 174.598 175.510 -0.071 0.000 1.108 5 N CA -0.729 52.283 53.050 -0.063 0.000 0.956 5 N CB 2.396 40.857 38.487 -0.044 0.000 1.176 5 N HN 0.537 nan 8.380 nan 0.000 0.484 6 A N 1.070 123.848 122.820 -0.070 0.000 2.605 6 A HA 0.364 4.684 4.320 -0.000 0.000 0.294 6 A C -1.417 176.136 177.584 -0.052 0.000 1.062 6 A CA -0.856 51.138 52.037 -0.072 0.000 0.682 6 A CB 1.356 20.306 19.000 -0.083 0.000 1.278 6 A HN 0.777 nan 8.150 nan 0.000 0.410 7 E N 0.106 120.280 120.200 -0.044 0.000 2.227 7 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 7 E C -0.249 176.344 176.600 -0.012 0.000 0.990 7 E CA -0.992 55.392 56.400 -0.026 0.000 0.856 7 E CB 2.024 31.710 29.700 -0.023 0.000 1.159 7 E HN 0.666 nan 8.360 nan 0.000 0.401 8 V N 0.159 120.072 119.914 -0.002 0.000 2.614 8 V HA 0.290 4.410 4.120 -0.000 0.000 0.291 8 V C 0.237 176.342 176.094 0.017 0.000 1.049 8 V CA -0.721 61.587 62.300 0.012 0.000 1.038 8 V CB 0.463 32.294 31.823 0.013 0.000 0.980 8 V HN 0.559 nan 8.190 nan 0.000 0.481 9 R N 2.859 123.377 120.500 0.031 0.000 2.442 9 R HA 0.245 4.585 4.340 -0.000 0.000 0.291 9 R C 0.474 176.792 176.300 0.029 0.000 1.069 9 R CA -0.519 55.601 56.100 0.034 0.000 1.022 9 R CB 0.803 31.134 30.300 0.052 0.000 0.976 9 R HN 0.828 nan 8.270 nan 0.000 0.443 10 K N 1.043 121.456 120.400 0.023 0.000 2.284 10 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 10 K C 0.304 176.918 176.600 0.022 0.000 1.048 10 K CA 0.871 57.170 56.287 0.020 0.000 0.987 10 K CB 0.319 32.828 32.500 0.014 0.000 0.800 10 K HN 0.480 nan 8.250 nan 0.000 0.486 11 E N 0.343 120.559 120.200 0.025 0.000 2.243 11 E HA 0.316 4.666 4.350 -0.000 0.000 0.260 11 E C -0.835 175.786 176.600 0.034 0.000 0.985 11 E CA -0.940 55.476 56.400 0.026 0.000 0.858 11 E CB 1.416 31.130 29.700 0.024 0.000 1.210 11 E HN 0.107 nan 8.360 nan 0.000 0.411 12 Q N -0.289 119.530 119.800 0.032 0.000 2.377 12 Q HA 0.656 4.996 4.340 -0.000 0.000 0.279 12 Q C -0.793 175.224 176.000 0.028 0.000 1.049 12 Q CA -0.520 55.305 55.803 0.036 0.000 0.825 12 Q CB 2.085 30.845 28.738 0.037 0.000 1.401 12 Q HN 0.665 nan 8.270 nan 0.000 0.404 13 G N 1.652 110.469 108.800 0.027 0.000 2.402 13 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.666 13 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.666 13 G C -0.149 174.761 174.900 0.018 0.000 1.402 13 G CA -0.209 44.902 45.100 0.018 0.000 0.920 13 G HN 0.978 nan 8.290 nan 0.000 0.651 14 K N -0.211 120.195 120.400 0.010 0.000 2.173 14 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 14 K C 2.318 178.928 176.600 0.016 0.000 1.046 14 K CA 2.856 59.149 56.287 0.010 0.000 0.929 14 K CB -0.514 31.989 32.500 0.004 0.000 0.720 14 K HN 1.125 nan 8.250 nan 0.000 0.453 15 G N 0.739 109.547 108.800 0.014 0.000 2.511 15 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 15 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 15 G C 1.735 176.646 174.900 0.019 0.000 1.218 15 G CA 1.171 46.279 45.100 0.015 0.000 0.788 15 G HN 0.496 nan 8.290 nan 0.000 0.560 16 A N 0.642 123.476 122.820 0.022 0.000 1.902 16 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 16 A C 2.715 180.321 177.584 0.037 0.000 1.181 16 A CA 2.354 54.407 52.037 0.027 0.000 0.623 16 A CB -0.709 18.309 19.000 0.030 0.000 0.818 16 A HN 0.349 nan 8.150 nan 0.000 0.443 17 S N -0.154 115.572 115.700 0.043 0.000 2.374 17 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 17 S C 2.062 176.694 174.600 0.054 0.000 1.037 17 S CA 1.555 59.791 58.200 0.060 0.000 1.024 17 S CB -0.375 62.858 63.200 0.054 0.000 0.861 17 S HN 0.603 nan 8.310 nan 0.000 0.456 18 R N 0.918 121.439 120.500 0.035 0.000 2.073 18 R HA 0.037 4.376 4.340 -0.000 0.000 0.234 18 R C 2.674 178.987 176.300 0.022 0.000 1.134 18 R CA 1.167 57.282 56.100 0.025 0.000 0.952 18 R CB -0.285 30.025 30.300 0.018 0.000 0.850 18 R HN 0.365 nan 8.270 nan 0.000 0.433 19 R N 0.668 121.181 120.500 0.021 0.000 2.103 19 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 19 R C 2.411 178.723 176.300 0.020 0.000 1.142 19 R CA 1.245 57.355 56.100 0.016 0.000 0.960 19 R CB -0.604 29.705 30.300 0.016 0.000 0.858 19 R HN 0.193 nan 8.270 nan 0.000 0.439 20 L N 0.866 122.109 121.223 0.033 0.000 1.951 20 L HA -0.280 4.060 4.340 -0.000 0.000 0.222 20 L C 2.630 179.526 176.870 0.043 0.000 1.078 20 L CA 1.798 56.663 54.840 0.043 0.000 0.778 20 L CB -0.287 41.814 42.059 0.071 0.000 0.893 20 L HN 0.193 nan 8.230 nan 0.000 0.436 21 R N -0.446 120.086 120.500 0.053 0.000 2.189 21 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 21 R C 2.193 178.481 176.300 -0.021 0.000 1.092 21 R CA 0.912 57.030 56.100 0.030 0.000 0.989 21 R CB -0.648 29.664 30.300 0.020 0.000 0.876 21 R HN 0.415 nan 8.270 nan 0.000 0.457 22 A N 2.096 124.909 122.820 -0.011 0.000 1.927 22 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 22 A C 2.227 179.800 177.584 -0.019 0.000 1.185 22 A CA 1.963 53.989 52.037 -0.019 0.000 0.639 22 A CB -0.444 18.552 19.000 -0.006 0.000 0.820 22 A HN 0.411 nan 8.150 nan 0.000 0.451 23 A N -1.960 120.856 122.820 -0.006 0.000 2.337 23 A HA 0.381 4.701 4.320 -0.000 0.000 0.227 23 A C 0.782 178.365 177.584 -0.001 0.000 1.259 23 A CA 0.662 52.697 52.037 -0.003 0.000 0.870 23 A CB -0.621 18.381 19.000 0.002 0.000 0.927 23 A HN 0.744 nan 8.150 nan 0.000 0.497 24 N N -1.087 117.608 118.700 -0.008 0.000 2.776 24 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 24 N C -0.529 175.018 175.510 0.061 0.000 1.111 24 N CA 1.148 54.203 53.050 0.007 0.000 0.711 24 N CB -0.834 37.659 38.487 0.009 0.000 1.065 24 N HN 0.493 nan 8.380 nan 0.000 0.556 25 K N -0.122 120.308 120.400 0.050 0.000 2.352 25 K HA 0.677 4.996 4.320 -0.000 0.000 0.240 25 K C -0.232 176.435 176.600 0.112 0.000 1.017 25 K CA -0.539 55.756 56.287 0.014 0.000 0.851 25 K CB 1.232 33.712 32.500 -0.032 0.000 1.261 25 K HN 0.138 nan 8.250 nan 0.000 0.451 26 F N -0.764 119.244 119.950 0.096 0.000 2.613 26 F HA 0.596 5.123 4.527 -0.000 0.000 0.310 26 F C -2.927 172.933 175.800 0.101 0.000 1.085 26 F CA -2.778 55.281 58.000 0.098 0.000 0.945 26 F CB 1.324 40.404 39.000 0.133 0.000 1.298 26 F HN 0.230 nan 8.300 nan 0.000 0.455 27 P HA 0.656 nan 4.420 nan 0.000 0.277 27 P C -1.219 176.361 177.300 0.467 0.000 1.271 27 P CA -0.083 63.208 63.100 0.319 0.000 0.795 27 P CB 1.927 33.801 31.700 0.289 0.000 1.101 28 A N 0.133 123.133 122.820 0.300 0.000 2.483 28 A HA 0.685 5.005 4.320 -0.000 0.000 0.294 28 A C -1.793 175.874 177.584 0.139 0.000 1.077 28 A CA -0.520 51.559 52.037 0.069 0.000 0.633 28 A CB 0.680 19.812 19.000 0.220 0.000 1.318 28 A HN 0.538 nan 8.150 nan 0.000 0.455 29 I N -0.189 120.420 120.570 0.064 0.000 2.994 29 I HA 0.649 4.819 4.170 -0.000 0.000 0.306 29 I C -1.736 174.487 176.117 0.178 0.000 1.195 29 I CA -1.128 60.286 61.300 0.191 0.000 1.001 29 I CB 2.009 40.193 38.000 0.308 0.000 1.244 29 I HN 0.618 nan 8.210 nan 0.000 0.437 30 I N 6.581 127.246 120.570 0.159 0.000 2.439 30 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 30 I C -1.344 174.833 176.117 0.099 0.000 1.021 30 I CA -0.565 60.778 61.300 0.072 0.000 1.091 30 I CB 1.546 39.584 38.000 0.064 0.000 1.242 30 I HN 0.429 nan 8.210 nan 0.000 0.439 31 Y N 3.932 124.298 120.300 0.109 0.000 2.669 31 Y HA 0.975 5.525 4.550 -0.000 0.000 0.335 31 Y C 0.029 175.969 175.900 0.067 0.000 1.116 31 Y CA -1.606 56.541 58.100 0.077 0.000 1.081 31 Y CB 1.276 39.779 38.460 0.072 0.000 1.297 31 Y HN 0.772 nan 8.280 nan 0.000 0.484 32 G N -0.734 108.272 108.800 0.344 0.000 2.539 32 G HA2 0.521 4.481 3.960 -0.000 0.000 0.686 32 G HA3 0.521 4.481 3.960 -0.000 0.000 0.686 32 G C -0.259 174.712 174.900 0.119 0.000 1.258 32 G CA -0.060 45.170 45.100 0.217 0.000 0.846 32 G HN 2.714 nan 8.290 nan 0.000 0.647 33 G N 0.077 108.930 108.800 0.088 0.000 2.728 33 G HA2 0.266 4.226 3.960 -0.000 0.000 0.294 33 G HA3 0.266 4.226 3.960 -0.000 0.000 0.294 33 G C 0.847 175.780 174.900 0.055 0.000 1.342 33 G CA 0.663 45.798 45.100 0.059 0.000 0.866 33 G HN 2.223 nan 8.290 nan 0.000 0.534 34 K N -0.000 120.424 120.400 0.040 0.000 2.400 34 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 34 K C 0.988 177.609 176.600 0.036 0.000 1.033 34 K CA 1.206 57.514 56.287 0.034 0.000 1.021 34 K CB 0.107 32.622 32.500 0.025 0.000 0.808 34 K HN 0.753 nan 8.250 nan 0.000 0.505 35 E N 1.367 121.590 120.200 0.039 0.000 2.766 35 E HA 0.208 4.558 4.350 -0.000 0.000 0.261 35 E C -0.029 176.600 176.600 0.049 0.000 1.427 35 E CA -0.361 56.061 56.400 0.038 0.000 1.085 35 E CB 0.261 29.981 29.700 0.034 0.000 1.074 35 E HN 0.273 nan 8.360 nan 0.000 0.651 36 A N 0.691 123.540 122.820 0.048 0.000 2.259 36 A HA 0.441 4.761 4.320 -0.000 0.000 0.278 36 A C -2.175 175.459 177.584 0.083 0.000 1.107 36 A CA -1.128 50.943 52.037 0.057 0.000 0.828 36 A CB -0.295 18.733 19.000 0.046 0.000 1.111 36 A HN 0.348 nan 8.150 nan 0.000 0.498 37 P HA 0.543 nan 4.420 nan 0.000 0.286 37 P C -1.350 176.017 177.300 0.111 0.000 1.261 37 P CA -0.404 62.781 63.100 0.142 0.000 0.821 37 P CB 0.939 32.735 31.700 0.159 0.000 1.013 38 L N 1.917 123.211 121.223 0.118 0.000 2.349 38 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 38 L C -0.500 176.436 176.870 0.109 0.000 0.996 38 L CA -0.941 53.953 54.840 0.089 0.000 0.825 38 L CB 1.040 43.135 42.059 0.060 0.000 1.243 38 L HN 0.451 nan 8.230 nan 0.000 0.412 39 A N 6.251 129.130 122.820 0.099 0.000 2.444 39 A HA 0.532 4.852 4.320 -0.000 0.000 0.273 39 A C -0.052 177.587 177.584 0.092 0.000 1.136 39 A CA -0.127 51.977 52.037 0.111 0.000 0.799 39 A CB -0.509 18.548 19.000 0.094 0.000 1.081 39 A HN 0.595 nan 8.150 nan 0.000 0.509 40 I N 1.237 121.874 120.570 0.111 0.000 3.205 40 I HA 0.612 4.782 4.170 -0.000 0.000 0.310 40 I C 0.174 176.328 176.117 0.063 0.000 1.089 40 I CA -0.712 60.634 61.300 0.077 0.000 1.023 40 I CB 1.759 39.814 38.000 0.093 0.000 1.269 40 I HN 0.906 nan 8.210 nan 0.000 0.512 41 E N 1.859 122.060 120.200 0.002 0.000 2.347 41 E HA 0.644 4.994 4.350 -0.000 0.000 0.285 41 E C -1.908 174.585 176.600 -0.179 0.000 0.925 41 E CA -0.747 55.614 56.400 -0.064 0.000 0.779 41 E CB 1.314 30.998 29.700 -0.027 0.000 1.233 41 E HN 0.400 nan 8.360 nan 0.000 0.414 42 L N 0.794 121.761 121.223 -0.427 0.000 2.341 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 42 L C -0.304 176.278 176.870 -0.480 0.000 1.009 42 L CA -1.488 53.072 54.840 -0.467 0.000 0.819 42 L CB 1.506 43.233 42.059 -0.552 0.000 1.323 42 L HN 0.646 nan 8.230 nan 0.000 0.425 43 D N 0.194 120.445 120.400 -0.248 0.000 2.371 43 D HA -0.033 4.607 4.640 -0.000 0.000 0.256 43 D C 0.759 177.013 176.300 -0.076 0.000 1.193 43 D CA 0.332 54.260 54.000 -0.120 0.000 0.881 43 D CB 1.013 41.780 40.800 -0.055 0.000 1.143 43 D HN 0.681 nan 8.370 nan 0.000 0.473 44 H N 3.957 123.004 119.070 -0.038 0.000 2.253 44 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 44 H C 0.881 176.280 175.328 0.118 0.000 1.067 44 H CA 2.432 58.572 56.048 0.154 0.000 1.245 44 H CB 0.258 30.136 29.762 0.193 0.000 1.364 44 H HN 0.452 nan 8.280 nan 0.000 0.494 45 D N 0.178 120.656 120.400 0.130 0.000 2.133 45 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 45 D C 2.145 178.430 176.300 -0.025 0.000 1.001 45 D CA 1.222 55.247 54.000 0.043 0.000 0.844 45 D CB -0.250 40.598 40.800 0.081 0.000 0.944 45 D HN 0.190 nan 8.370 nan 0.000 0.447 46 K N 0.419 120.815 120.400 -0.006 0.000 2.000 46 K HA -0.121 4.199 4.320 -0.000 0.000 0.218 46 K C 2.196 178.784 176.600 -0.019 0.000 1.053 46 K CA 0.596 56.880 56.287 -0.006 0.000 0.946 46 K CB -1.030 31.466 32.500 -0.005 0.000 0.723 46 K HN 0.031 nan 8.250 nan 0.000 0.446 47 V N 0.571 120.469 119.914 -0.026 0.000 2.343 47 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 47 V C 2.267 178.269 176.094 -0.154 0.000 1.051 47 V CA 1.879 64.168 62.300 -0.017 0.000 1.036 47 V CB -0.384 31.517 31.823 0.130 0.000 0.654 47 V HN 0.366 nan 8.190 nan 0.000 0.451 48 M N 1.102 120.566 119.600 -0.226 0.000 2.151 48 M HA -0.254 4.226 4.480 -0.000 0.000 0.256 48 M C 1.905 178.086 176.300 -0.198 0.000 1.072 48 M CA 2.147 57.270 55.300 -0.294 0.000 1.090 48 M CB -1.061 31.320 32.600 -0.365 0.000 1.294 48 M HN 0.397 nan 8.290 nan 0.000 0.415 49 N N 0.040 118.671 118.700 -0.116 0.000 2.037 49 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 49 N C 1.742 177.210 175.510 -0.069 0.000 1.034 49 N CA 2.316 55.330 53.050 -0.059 0.000 0.861 49 N CB -0.651 37.831 38.487 -0.008 0.000 1.039 49 N HN 0.557 nan 8.380 nan 0.000 0.427 50 M N 0.775 120.326 119.600 -0.081 0.000 2.082 50 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 50 M C 2.114 178.207 176.300 -0.345 0.000 1.071 50 M CA 1.841 57.096 55.300 -0.076 0.000 1.103 50 M CB -0.842 31.737 32.600 -0.035 0.000 1.307 50 M HN 0.150 nan 8.290 nan 0.000 0.409 51 Q N 1.140 120.472 119.800 -0.780 0.000 2.515 51 Q HA -0.017 4.323 4.340 -0.000 0.000 0.215 51 Q C 1.589 177.373 176.000 -0.360 0.000 0.983 51 Q CA 1.627 56.780 55.803 -1.083 0.000 0.905 51 Q CB -0.820 27.259 28.738 -1.098 0.000 0.961 51 Q HN 0.497 nan 8.270 nan 0.000 0.503 52 A N 0.549 123.255 122.820 -0.190 0.000 2.119 52 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 52 A C 0.556 178.157 177.584 0.028 0.000 1.152 52 A CA 0.344 52.356 52.037 -0.042 0.000 0.708 52 A CB -0.010 18.975 19.000 -0.025 0.000 0.805 52 A HN 0.259 nan 8.150 nan 0.000 0.460 53 K N 0.079 120.508 120.400 0.047 0.000 2.248 53 K HA 0.489 4.809 4.320 -0.000 0.000 0.281 53 K C 0.907 177.606 176.600 0.166 0.000 1.054 53 K CA 0.160 56.537 56.287 0.151 0.000 0.903 53 K CB 1.391 34.065 32.500 0.289 0.000 1.077 53 K HN 0.168 nan 8.250 nan 0.000 0.474 54 A N 3.993 126.920 122.820 0.179 0.000 2.076 54 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 54 A C 1.555 179.285 177.584 0.242 0.000 1.160 54 A CA 1.407 53.580 52.037 0.226 0.000 0.653 54 A CB -0.365 18.740 19.000 0.174 0.000 0.801 54 A HN 0.888 nan 8.150 nan 0.000 0.455 55 E N -1.157 119.195 120.200 0.254 0.000 2.153 55 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 55 E C 1.621 178.413 176.600 0.320 0.000 0.988 55 E CA 1.104 57.678 56.400 0.290 0.000 0.811 55 E CB -0.451 29.438 29.700 0.314 0.000 0.746 55 E HN 0.683 nan 8.360 nan 0.000 0.466 56 F N 1.039 120.990 119.950 0.002 0.000 2.063 56 F HA -0.348 4.179 4.527 -0.000 0.000 0.298 56 F C 1.820 177.406 175.800 -0.356 0.000 1.105 56 F CA 1.863 59.522 58.000 -0.569 0.000 1.215 56 F CB -0.229 38.125 39.000 -1.077 0.000 0.972 56 F HN 0.006 nan 8.300 nan 0.000 0.483 57 Y N -0.830 119.629 120.300 0.264 0.000 2.475 57 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 57 Y C 2.699 178.652 175.900 0.088 0.000 1.121 57 Y CA 0.635 58.845 58.100 0.183 0.000 1.257 57 Y CB -0.423 38.128 38.460 0.152 0.000 1.026 57 Y HN 0.182 nan 8.280 nan 0.000 0.555 58 S N -0.528 115.293 115.700 0.202 0.000 2.371 58 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 58 S C 0.707 175.355 174.600 0.081 0.000 1.040 58 S CA -0.100 58.179 58.200 0.131 0.000 0.958 58 S CB -0.380 62.892 63.200 0.121 0.000 0.860 58 S HN 0.301 nan 8.310 nan 0.000 0.487 59 E N 0.745 120.991 120.200 0.078 0.000 2.416 59 E HA 0.328 4.678 4.350 -0.000 0.000 0.254 59 E C -0.827 175.774 176.600 0.003 0.000 1.241 59 E CA -0.331 56.099 56.400 0.051 0.000 0.969 59 E CB 0.593 30.351 29.700 0.096 0.000 0.999 59 E HN 0.109 nan 8.360 nan 0.000 0.481 60 V N 2.027 121.938 119.914 -0.006 0.000 2.607 60 V HA 0.224 4.344 4.120 -0.000 0.000 0.289 60 V C 0.015 176.078 176.094 -0.051 0.000 1.053 60 V CA -0.016 62.264 62.300 -0.034 0.000 0.996 60 V CB 0.438 32.244 31.823 -0.028 0.000 0.995 60 V HN 0.355 nan 8.190 nan 0.000 0.476 61 L N 3.108 124.266 121.223 -0.108 0.000 2.283 61 L HA 0.891 5.231 4.340 -0.000 0.000 0.259 61 L C -0.179 176.604 176.870 -0.145 0.000 1.027 61 L CA -0.768 53.996 54.840 -0.127 0.000 0.828 61 L CB 2.146 44.042 42.059 -0.271 0.000 1.380 61 L HN 0.595 nan 8.230 nan 0.000 0.425 62 T N -1.316 113.159 114.554 -0.131 0.000 2.833 62 T HA 0.681 5.031 4.350 -0.000 0.000 0.297 62 T C -0.557 174.044 174.700 -0.165 0.000 1.015 62 T CA -0.300 61.722 62.100 -0.131 0.000 0.963 62 T CB 0.470 69.288 68.868 -0.082 0.000 0.955 62 T HN 0.434 nan 8.240 nan 0.000 0.449 63 I N 3.234 123.671 120.570 -0.222 0.000 2.365 63 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 63 I C -0.212 175.816 176.117 -0.148 0.000 1.004 63 I CA -1.058 60.099 61.300 -0.237 0.000 1.311 63 I CB 1.814 39.592 38.000 -0.371 0.000 1.401 63 I HN 0.417 nan 8.210 nan 0.000 0.491 64 V N 7.554 127.400 119.914 -0.114 0.000 2.277 64 V HA 0.153 4.273 4.120 -0.000 0.000 0.269 64 V C -0.028 176.026 176.094 -0.066 0.000 1.036 64 V CA -0.650 61.604 62.300 -0.077 0.000 0.821 64 V CB 1.179 32.967 31.823 -0.060 0.000 1.052 64 V HN 0.517 nan 8.190 nan 0.000 0.462 65 V N 3.991 123.869 119.914 -0.059 0.000 2.348 65 V HA 0.448 4.568 4.120 -0.000 0.000 0.270 65 V C 0.875 176.950 176.094 -0.032 0.000 1.037 65 V CA 0.054 62.328 62.300 -0.044 0.000 0.872 65 V CB 0.777 32.577 31.823 -0.038 0.000 1.002 65 V HN 1.043 nan 8.190 nan 0.000 0.464 66 D N 3.973 124.356 120.400 -0.028 0.000 2.983 66 D HA -0.185 4.455 4.640 -0.000 0.000 0.225 66 D C 0.667 176.954 176.300 -0.021 0.000 1.174 66 D CA 1.695 55.682 54.000 -0.021 0.000 0.831 66 D CB -1.491 39.300 40.800 -0.015 0.000 1.104 66 D HN 2.548 nan 8.370 nan 0.000 0.421 67 G N 0.228 109.012 108.800 -0.026 0.000 2.734 67 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.277 67 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.277 67 G C 0.213 175.097 174.900 -0.025 0.000 1.099 67 G CA 0.332 45.416 45.100 -0.025 0.000 1.218 67 G HN 0.626 nan 8.290 nan 0.000 0.554 68 K N 0.021 120.402 120.400 -0.031 0.000 2.722 68 K HA 0.063 4.383 4.320 -0.000 0.000 0.174 68 K C 0.423 177.000 176.600 -0.039 0.000 1.173 68 K CA -0.467 55.802 56.287 -0.030 0.000 1.143 68 K CB 0.589 33.073 32.500 -0.026 0.000 0.850 68 K HN 0.618 nan 8.250 nan 0.000 0.477 69 E N 1.617 121.789 120.200 -0.046 0.000 0.696 69 E HA -0.235 4.115 4.350 -0.000 0.000 0.365 69 E C 0.608 177.171 176.600 -0.061 0.000 0.807 69 E CA 0.489 56.856 56.400 -0.056 0.000 1.384 69 E CB 0.065 29.736 29.700 -0.047 0.000 0.286 69 E HN 0.218 nan 8.360 nan 0.000 0.367 70 I N 1.899 122.419 120.570 -0.083 0.000 2.681 70 I HA 0.007 4.177 4.170 -0.000 0.000 0.247 70 I C 0.791 176.857 176.117 -0.085 0.000 1.091 70 I CA 0.635 61.885 61.300 -0.083 0.000 1.442 70 I CB -0.402 37.536 38.000 -0.104 0.000 1.219 70 I HN 0.642 nan 8.210 nan 0.000 0.451 71 K N 1.397 121.728 120.400 -0.117 0.000 6.004 71 K HA -0.060 4.260 4.320 -0.000 0.000 0.832 71 K C -0.938 175.606 176.600 -0.094 0.000 1.898 71 K CA 0.249 56.475 56.287 -0.102 0.000 1.619 71 K CB -0.574 31.886 32.500 -0.067 0.000 2.304 71 K HN 0.209 nan 8.250 nan 0.000 0.279 72 V N -0.563 119.280 119.914 -0.117 0.000 3.112 72 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 72 V C -0.974 175.099 176.094 -0.035 0.000 1.364 72 V CA -1.055 61.204 62.300 -0.069 0.000 1.058 72 V CB 2.192 33.970 31.823 -0.075 0.000 1.079 72 V HN 0.487 nan 8.190 nan 0.000 0.463 73 K N 0.777 121.198 120.400 0.035 0.000 2.443 73 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 73 K C -0.398 176.284 176.600 0.137 0.000 0.933 73 K CA -0.282 56.037 56.287 0.053 0.000 0.792 73 K CB 2.086 34.604 32.500 0.031 0.000 1.185 73 K HN 1.250 nan 8.250 nan 0.000 0.425 74 A N 2.309 125.228 122.820 0.165 0.000 2.553 74 A HA -0.088 4.232 4.320 -0.000 0.000 0.258 74 A C 0.961 178.591 177.584 0.076 0.000 1.069 74 A CA 0.401 52.527 52.037 0.148 0.000 0.767 74 A CB 0.288 19.487 19.000 0.332 0.000 0.997 74 A HN 0.804 nan 8.150 nan 0.000 0.512 75 Q N 1.274 121.052 119.800 -0.036 0.000 2.165 75 Q HA 0.102 4.441 4.340 -0.000 0.000 0.197 75 Q C -0.060 175.944 176.000 0.006 0.000 0.952 75 Q CA 1.733 57.532 55.803 -0.008 0.000 0.848 75 Q CB 0.445 29.157 28.738 -0.042 0.000 0.931 75 Q HN 0.853 nan 8.270 nan 0.000 0.470 76 D N -1.658 118.719 120.400 -0.038 0.000 2.685 76 D HA 0.274 4.914 4.640 -0.000 0.000 0.236 76 D C -2.012 174.242 176.300 -0.077 0.000 1.233 76 D CA -0.379 53.602 54.000 -0.031 0.000 0.760 76 D CB 1.610 42.424 40.800 0.022 0.000 1.410 76 D HN -0.054 nan 8.370 nan 0.000 0.439 77 V N 2.291 122.157 119.914 -0.080 0.000 2.656 77 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 77 V C -1.194 174.858 176.094 -0.069 0.000 1.051 77 V CA -0.394 61.844 62.300 -0.103 0.000 0.893 77 V CB 1.833 33.590 31.823 -0.110 0.000 0.999 77 V HN 0.525 nan 8.190 nan 0.000 0.426 78 Q N 5.914 125.690 119.800 -0.040 0.000 2.331 78 Q HA 0.509 4.849 4.340 -0.000 0.000 0.257 78 Q C -0.605 175.358 176.000 -0.063 0.000 0.957 78 Q CA -0.404 55.387 55.803 -0.019 0.000 0.923 78 Q CB 1.493 30.258 28.738 0.045 0.000 1.212 78 Q HN 0.676 nan 8.270 nan 0.000 0.443 79 R N 0.882 121.347 120.500 -0.058 0.000 2.643 79 R HA 0.308 4.647 4.340 -0.000 0.000 0.272 79 R C -0.308 175.987 176.300 -0.008 0.000 0.995 79 R CA -1.066 55.005 56.100 -0.048 0.000 1.032 79 R CB 0.730 30.999 30.300 -0.050 0.000 1.126 79 R HN 0.530 nan 8.270 nan 0.000 0.505 80 H N 2.019 121.025 119.070 -0.106 0.000 3.016 80 H HA -0.003 4.553 4.556 -0.000 0.000 0.345 80 H C -1.562 173.701 175.328 -0.108 0.000 1.066 80 H CA -0.967 54.998 56.048 -0.138 0.000 1.390 80 H CB 0.800 30.445 29.762 -0.195 0.000 1.344 80 H HN 0.334 nan 8.280 nan 0.000 0.605 81 P HA -0.066 nan 4.420 nan 0.000 0.223 81 P C -0.510 176.684 177.300 -0.176 0.000 1.151 81 P CA 1.550 64.451 63.100 -0.331 0.000 0.787 81 P CB 0.116 31.673 31.700 -0.239 0.000 0.788 82 Y N -4.816 115.220 120.300 -0.440 0.000 2.922 82 Y HA 0.437 4.987 4.550 -0.000 0.000 0.294 82 Y C -0.182 175.802 175.900 0.140 0.000 0.979 82 Y CA -0.916 57.128 58.100 -0.092 0.000 1.228 82 Y CB -0.136 38.276 38.460 -0.080 0.000 1.425 82 Y HN -0.332 nan 8.280 nan 0.000 0.588 83 K N 3.270 123.863 120.400 0.322 0.000 2.203 83 K HA 0.413 4.733 4.320 -0.000 0.000 0.251 83 K C -2.635 174.028 176.600 0.105 0.000 0.944 83 K CA -2.226 54.178 56.287 0.195 0.000 0.829 83 K CB 1.451 33.911 32.500 -0.067 0.000 1.125 83 K HN -0.200 nan 8.250 nan 0.000 0.430 84 P HA -0.074 nan 4.420 nan 0.000 0.237 84 P C -1.349 175.986 177.300 0.057 0.000 1.701 84 P CA 0.446 63.574 63.100 0.046 0.000 0.955 84 P CB -0.474 31.251 31.700 0.041 0.000 1.937 85 K N 0.186 120.614 120.400 0.048 0.000 2.509 85 K HA 0.608 4.928 4.320 -0.000 0.000 0.266 85 K C -0.896 175.756 176.600 0.088 0.000 0.987 85 K CA -1.220 55.146 56.287 0.132 0.000 0.868 85 K CB 1.430 33.888 32.500 -0.071 0.000 1.421 85 K HN -0.088 nan 8.250 nan 0.000 0.444 86 L N 1.163 122.495 121.223 0.181 0.000 2.375 86 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 86 L C 0.826 177.546 176.870 -0.250 0.000 1.058 86 L CA -0.817 53.911 54.840 -0.187 0.000 0.803 86 L CB 1.410 43.119 42.059 -0.584 0.000 1.212 86 L HN 0.706 nan 8.230 nan 0.000 0.451 87 Q N -0.068 119.576 119.800 -0.260 0.000 2.422 87 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 87 Q C -0.276 175.700 176.000 -0.039 0.000 0.864 87 Q CA 0.367 56.108 55.803 -0.103 0.000 0.968 87 Q CB 1.376 30.105 28.738 -0.014 0.000 1.130 87 Q HN 0.714 nan 8.270 nan 0.000 0.556 88 H N -1.493 117.406 119.070 -0.284 0.000 2.935 88 H HA 0.566 5.122 4.556 -0.000 0.000 0.297 88 H C -1.875 173.356 175.328 -0.162 0.000 1.423 88 H CA -0.509 55.471 56.048 -0.114 0.000 1.161 88 H CB 0.784 30.535 29.762 -0.018 0.000 1.841 88 H HN -0.030 nan 8.280 nan 0.000 0.506 89 I N 2.318 122.356 120.570 -0.886 0.000 2.680 89 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 89 I C -1.250 174.418 176.117 -0.749 0.000 1.244 89 I CA -0.736 60.160 61.300 -0.672 0.000 1.042 89 I CB 2.072 39.653 38.000 -0.698 0.000 1.277 89 I HN 0.574 nan 8.210 nan 0.000 0.423 90 D N 5.952 126.114 120.400 -0.397 0.000 2.312 90 D HA 0.378 5.018 4.640 -0.000 0.000 0.252 90 D C -1.012 174.995 176.300 -0.488 0.000 1.150 90 D CA 0.606 54.447 54.000 -0.264 0.000 0.870 90 D CB 0.659 41.481 40.800 0.036 0.000 1.153 90 D HN 0.128 nan 8.370 nan 0.000 0.457 91 F N 1.530 121.311 119.950 -0.283 0.000 2.426 91 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 91 F C 0.085 175.639 175.800 -0.411 0.000 1.124 91 F CA -1.067 56.785 58.000 -0.246 0.000 1.008 91 F CB 1.400 40.312 39.000 -0.147 0.000 1.139 91 F HN -0.027 nan 8.300 nan 0.000 0.452 92 V N 4.954 124.800 119.914 -0.113 0.000 2.364 92 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 92 V C 0.375 176.443 176.094 -0.044 0.000 1.036 92 V CA -0.781 61.417 62.300 -0.170 0.000 0.880 92 V CB 1.127 32.895 31.823 -0.092 0.000 0.991 92 V HN 0.593 nan 8.190 nan 0.000 0.460 93 R N 3.776 124.254 120.500 -0.037 0.000 2.507 93 R HA 0.379 4.719 4.340 -0.000 0.000 0.341 93 R C 0.097 176.399 176.300 0.004 0.000 0.960 93 R CA 0.765 56.859 56.100 -0.010 0.000 1.032 93 R CB -0.114 30.193 30.300 0.013 0.000 0.933 93 R HN 0.926 nan 8.270 nan 0.000 0.418 94 A N 0.000 122.817 122.820 -0.005 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.039 52.037 0.004 0.000 0.836 94 A CB 0.000 19.008 19.000 0.014 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486