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 3oh5_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 0.000 174.638 174.700 -0.103 0.000 1.109 3 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 3 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 4 A N 0.727 123.450 122.820 -0.162 0.000 2.189 4 A HA 0.418 4.739 4.320 0.000 0.000 0.177 4 A C 0.579 177.891 177.584 -0.453 0.000 1.745 4 A CA -0.188 51.642 52.037 -0.346 0.000 1.284 4 A CB -0.021 18.681 19.000 -0.495 0.000 1.508 4 A HN 0.585 nan 8.150 nan 0.000 0.440 5 Y N 1.067 121.320 120.300 -0.078 0.000 2.532 5 Y HA 0.202 4.753 4.550 0.000 0.000 0.283 5 Y C 0.869 176.751 175.900 -0.029 0.000 1.181 5 Y CA -0.055 57.998 58.100 -0.078 0.000 1.256 5 Y CB 0.287 38.700 38.460 -0.077 0.000 1.112 5 Y HN 0.199 nan 8.280 nan 0.000 0.521 6 D N -0.930 119.496 120.400 0.043 0.000 2.354 6 D HA -0.001 4.640 4.640 0.000 0.000 0.209 6 D C 1.895 178.229 176.300 0.057 0.000 1.015 6 D CA 0.572 54.608 54.000 0.059 0.000 0.867 6 D CB 0.506 41.321 40.800 0.026 0.000 0.933 6 D HN 0.218 nan 8.370 nan 0.000 0.520 7 V N 0.489 120.405 119.914 0.003 0.000 2.599 7 V HA 0.025 4.146 4.120 0.000 0.000 0.245 7 V C 0.814 176.941 176.094 0.055 0.000 1.046 7 V CA 0.509 62.817 62.300 0.015 0.000 1.065 7 V CB 0.245 32.033 31.823 -0.059 0.000 0.703 7 V HN -0.004 nan 8.190 nan 0.000 0.464 8 I N 0.329 120.914 120.570 0.025 0.000 2.325 8 I HA 0.251 4.422 4.170 0.000 0.000 0.291 8 I C 0.608 176.823 176.117 0.163 0.000 1.019 8 I CA 0.558 61.887 61.300 0.048 0.000 1.302 8 I CB 1.213 39.170 38.000 -0.072 0.000 1.401 8 I HN -0.001 nan 8.210 nan 0.000 0.485 9 L N 4.856 126.223 121.223 0.240 0.000 2.488 9 L HA 0.593 4.933 4.340 0.000 0.000 0.186 9 L C 0.885 177.929 176.870 0.289 0.000 1.124 9 L CA 0.290 55.275 54.840 0.242 0.000 0.838 9 L CB -0.214 41.975 42.059 0.216 0.000 1.107 9 L HN 0.684 nan 8.230 nan 0.000 0.494 10 A N -1.074 121.987 122.820 0.402 0.000 2.530 10 A HA 0.780 5.100 4.320 0.000 0.000 0.288 10 A C -2.698 175.150 177.584 0.441 0.000 1.172 10 A CA -1.367 50.916 52.037 0.409 0.000 0.733 10 A CB 0.874 20.134 19.000 0.433 0.000 1.320 10 A HN -0.138 nan 8.150 nan 0.000 0.419 11 P HA 0.415 nan 4.420 nan 0.000 0.281 11 P C -0.787 176.583 177.300 0.117 0.000 1.249 11 P CA -0.350 62.859 63.100 0.181 0.000 0.810 11 P CB 0.937 32.779 31.700 0.235 0.000 1.008 12 V N 3.754 123.583 119.914 -0.142 0.000 2.461 12 V HA 0.161 4.281 4.120 0.000 0.000 0.275 12 V C 0.295 176.333 176.094 -0.093 0.000 1.047 12 V CA -0.153 61.972 62.300 -0.293 0.000 0.955 12 V CB 0.127 31.543 31.823 -0.678 0.000 0.988 12 V HN 0.295 nan 8.190 nan 0.000 0.471 13 L N 6.363 127.575 121.223 -0.019 0.000 2.321 13 L HA 0.639 4.979 4.340 0.000 0.000 0.272 13 L C 0.074 176.766 176.870 -0.297 0.000 1.050 13 L CA -0.017 54.756 54.840 -0.112 0.000 0.893 13 L CB 0.622 42.753 42.059 0.121 0.000 1.272 13 L HN 0.747 nan 8.230 nan 0.000 0.435 14 S N -0.791 114.482 115.700 -0.712 0.000 2.607 14 S HA 0.376 4.846 4.470 0.000 0.000 0.273 14 S C 0.405 174.525 174.600 -0.800 0.000 1.148 14 S CA -0.816 57.062 58.200 -0.535 0.000 0.833 14 S CB 2.388 65.428 63.200 -0.267 0.000 1.130 14 S HN 0.389 nan 8.310 nan 0.000 0.470 15 E N 1.177 121.168 120.200 -0.348 0.000 2.114 15 E HA -0.175 4.175 4.350 0.000 0.000 0.199 15 E C 1.737 178.207 176.600 -0.216 0.000 1.008 15 E CA 1.932 58.230 56.400 -0.170 0.000 0.810 15 E CB -0.164 29.498 29.700 -0.063 0.000 0.739 15 E HN 0.707 nan 8.360 nan 0.000 0.456 16 K N -0.589 119.685 120.400 -0.211 0.000 2.148 16 K HA -0.082 4.238 4.320 0.000 0.000 0.204 16 K C 1.925 178.430 176.600 -0.159 0.000 1.050 16 K CA 1.149 57.348 56.287 -0.146 0.000 0.942 16 K CB -0.115 32.322 32.500 -0.105 0.000 0.724 16 K HN 0.155 nan 8.250 nan 0.000 0.446 17 A N 0.313 122.964 122.820 -0.281 0.000 1.855 17 A HA -0.137 4.183 4.320 0.000 0.000 0.215 17 A C 1.850 179.405 177.584 -0.048 0.000 1.191 17 A CA 1.240 53.191 52.037 -0.142 0.000 0.613 17 A CB -0.881 17.980 19.000 -0.231 0.000 0.829 17 A HN 0.363 nan 8.150 nan 0.000 0.442 18 Y N 0.131 120.201 120.300 -0.383 0.000 2.128 18 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 18 Y C 2.976 178.513 175.900 -0.604 0.000 1.154 18 Y CA 0.217 57.717 58.100 -1.001 0.000 1.149 18 Y CB -1.498 36.532 38.460 -0.716 0.000 0.976 18 Y HN 0.337 nan 8.280 nan 0.000 0.505 19 A N 0.484 123.225 122.820 -0.130 0.000 1.969 19 A HA -0.301 4.020 4.320 0.000 0.000 0.223 19 A C 2.639 180.230 177.584 0.012 0.000 1.218 19 A CA 2.442 54.443 52.037 -0.060 0.000 0.667 19 A CB -1.534 17.444 19.000 -0.037 0.000 0.826 19 A HN 0.519 nan 8.150 nan 0.000 0.472 20 G N -2.340 106.533 108.800 0.121 0.000 2.572 20 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 20 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 20 G C 1.139 176.265 174.900 0.377 0.000 1.133 20 G CA 0.711 45.956 45.100 0.242 0.000 0.791 20 G HN 0.407 nan 8.290 nan 0.000 0.538 21 F N 2.076 122.033 119.950 0.012 0.000 2.171 21 F HA 0.070 4.597 4.527 0.000 0.000 0.300 21 F C 2.932 178.736 175.800 0.007 0.000 1.090 21 F CA -0.110 57.895 58.000 0.008 0.000 1.293 21 F CB -1.283 37.674 39.000 -0.072 0.000 1.013 21 F HN 0.255 nan 8.300 nan 0.000 0.486 22 A N -0.570 122.361 122.820 0.186 0.000 1.906 22 A HA -0.277 4.043 4.320 0.000 0.000 0.222 22 A C 1.693 179.327 177.584 0.083 0.000 1.282 22 A CA 2.418 54.510 52.037 0.092 0.000 0.675 22 A CB -0.806 18.223 19.000 0.049 0.000 0.838 22 A HN 0.378 nan 8.150 nan 0.000 0.469 23 E N -1.597 118.654 120.200 0.086 0.000 3.032 23 E HA 0.498 4.849 4.350 0.000 0.000 0.229 23 E C 0.759 177.400 176.600 0.068 0.000 0.857 23 E CA -0.107 56.331 56.400 0.063 0.000 1.257 23 E CB -0.335 29.393 29.700 0.047 0.000 1.676 23 E HN 0.379 nan 8.360 nan 0.000 0.480 24 G N 2.277 111.106 108.800 0.049 0.000 2.198 24 G HA2 -0.089 3.872 3.960 0.000 0.000 0.280 24 G HA3 -0.089 3.872 3.960 0.000 0.000 0.280 24 G C 0.351 175.282 174.900 0.051 0.000 0.954 24 G CA 1.096 46.220 45.100 0.040 0.000 1.281 24 G HN 0.574 nan 8.290 nan 0.000 0.373 25 K N 1.757 122.183 120.400 0.043 0.000 2.795 25 K HA -0.200 4.121 4.320 0.000 0.000 0.124 25 K C 0.631 177.282 176.600 0.084 0.000 1.235 25 K CA 2.182 58.490 56.287 0.034 0.000 0.897 25 K CB -0.175 32.291 32.500 -0.056 0.000 0.495 25 K HN 0.856 nan 8.250 nan 0.000 1.066 26 Y N -3.059 117.106 120.300 -0.225 0.000 2.944 26 Y HA 0.570 5.120 4.550 0.000 0.000 0.312 26 Y C -0.387 175.340 175.900 -0.288 0.000 1.417 26 Y CA -0.434 57.547 58.100 -0.199 0.000 1.105 26 Y CB 0.776 39.127 38.460 -0.182 0.000 1.364 26 Y HN 0.562 nan 8.280 nan 0.000 0.540 27 T N 0.562 114.887 114.554 -0.382 0.000 2.855 27 T HA 0.698 5.049 4.350 0.000 0.000 0.281 27 T C -1.632 172.690 174.700 -0.631 0.000 1.007 27 T CA -0.449 61.429 62.100 -0.370 0.000 1.009 27 T CB 0.113 68.857 68.868 -0.207 0.000 0.983 27 T HN 0.410 nan 8.240 nan 0.000 0.455 28 F N 1.760 121.517 119.950 -0.322 0.000 2.538 28 F HA 0.551 5.078 4.527 0.000 0.000 0.325 28 F C -0.271 175.402 175.800 -0.212 0.000 1.066 28 F CA -1.611 56.257 58.000 -0.221 0.000 0.946 28 F CB 1.136 40.077 39.000 -0.099 0.000 1.199 28 F HN 0.615 nan 8.300 nan 0.000 0.473 29 W N 3.098 124.521 121.300 0.205 0.000 2.565 29 W HA 0.452 5.112 4.660 0.000 0.000 0.325 29 W C -0.266 176.335 176.519 0.136 0.000 1.408 29 W CA -0.504 56.919 57.345 0.130 0.000 1.350 29 W CB 0.034 29.554 29.460 0.100 0.000 1.426 29 W HN 0.185 nan 8.180 nan 0.000 0.538 30 V N 1.066 121.172 119.914 0.320 0.000 3.438 30 V HA 0.323 4.444 4.120 0.000 0.000 0.298 30 V C -0.191 176.027 176.094 0.207 0.000 1.148 30 V CA -1.229 61.199 62.300 0.213 0.000 0.994 30 V CB 0.656 32.551 31.823 0.121 0.000 1.236 30 V HN 0.414 nan 8.190 nan 0.000 0.455 31 H N 1.611 120.724 119.070 0.072 0.000 2.580 31 H HA 0.281 4.837 4.556 0.000 0.000 0.322 31 H C -1.757 173.592 175.328 0.036 0.000 1.082 31 H CA -1.375 54.705 56.048 0.054 0.000 1.383 31 H CB 1.639 31.423 29.762 0.037 0.000 1.450 31 H HN 0.356 nan 8.280 nan 0.000 0.505 32 P HA -0.310 nan 4.420 nan 0.000 0.219 32 P C -0.031 177.447 177.300 0.296 0.000 1.159 32 P CA 2.086 65.263 63.100 0.128 0.000 0.944 32 P CB 0.202 31.924 31.700 0.036 0.000 0.792 33 K N -1.892 118.793 120.400 0.474 0.000 2.580 33 K HA 0.561 4.881 4.320 0.000 0.000 0.287 33 K C 0.972 177.644 176.600 0.120 0.000 1.005 33 K CA -0.135 56.303 56.287 0.252 0.000 1.200 33 K CB -0.514 32.095 32.500 0.181 0.000 1.568 33 K HN -0.034 nan 8.250 nan 0.000 0.685 34 A N 0.402 123.212 122.820 -0.017 0.000 2.693 34 A HA -0.237 4.083 4.320 0.000 0.000 0.313 34 A C 1.527 179.085 177.584 -0.042 0.000 1.522 34 A CA 2.096 54.077 52.037 -0.093 0.000 0.965 34 A CB -2.428 16.423 19.000 -0.249 0.000 0.939 34 A HN 0.857 nan 8.150 nan 0.000 0.484 35 T N -0.800 113.768 114.554 0.024 0.000 2.942 35 T HA 0.071 4.421 4.350 0.000 0.000 0.265 35 T C 0.884 175.589 174.700 0.008 0.000 1.062 35 T CA 1.094 63.215 62.100 0.035 0.000 1.139 35 T CB -0.435 68.464 68.868 0.051 0.000 0.883 35 T HN 1.027 nan 8.240 nan 0.000 0.468 36 K N 2.186 122.590 120.400 0.008 0.000 2.508 36 K HA -0.094 4.227 4.320 0.000 0.000 0.262 36 K C 0.697 177.292 176.600 -0.008 0.000 1.016 36 K CA 0.829 57.117 56.287 0.002 0.000 1.122 36 K CB -1.385 31.110 32.500 -0.008 0.000 0.778 36 K HN 0.039 nan 8.250 nan 0.000 0.469 37 T N 2.138 116.689 114.554 -0.004 0.000 3.052 37 T HA -0.143 4.207 4.350 0.000 0.000 0.270 37 T C 0.127 174.814 174.700 -0.022 0.000 1.181 37 T CA 1.512 63.605 62.100 -0.011 0.000 1.079 37 T CB -0.447 68.418 68.868 -0.004 0.000 0.817 37 T HN 0.591 nan 8.240 nan 0.000 0.592 38 E N 1.316 121.500 120.200 -0.027 0.000 2.354 38 E HA 0.140 4.491 4.350 0.000 0.000 0.260 38 E C 1.532 178.099 176.600 -0.055 0.000 1.405 38 E CA -0.150 56.226 56.400 -0.040 0.000 1.728 38 E CB -0.782 28.895 29.700 -0.039 0.000 1.471 38 E HN 0.679 nan 8.360 nan 0.000 0.441 39 I N -2.053 118.484 120.570 -0.055 0.000 3.059 39 I HA -0.072 4.098 4.170 0.000 0.000 0.270 39 I C 2.032 178.095 176.117 -0.090 0.000 1.238 39 I CA 0.294 61.549 61.300 -0.076 0.000 1.478 39 I CB -0.003 37.958 38.000 -0.066 0.000 1.097 39 I HN -0.029 nan 8.210 nan 0.000 0.455 40 K N 3.833 124.193 120.400 -0.066 0.000 1.981 40 K HA -0.271 4.049 4.320 0.000 0.000 0.228 40 K C 1.145 177.703 176.600 -0.071 0.000 1.050 40 K CA 2.840 59.091 56.287 -0.059 0.000 1.001 40 K CB -0.770 31.706 32.500 -0.040 0.000 0.738 40 K HN 0.577 nan 8.250 nan 0.000 0.447 41 N N 0.258 118.917 118.700 -0.068 0.000 2.626 41 N HA 0.028 4.768 4.740 0.000 0.000 0.226 41 N C 0.139 175.579 175.510 -0.115 0.000 1.376 41 N CA 0.638 53.641 53.050 -0.078 0.000 0.894 41 N CB 0.631 39.078 38.487 -0.065 0.000 1.218 41 N HN 0.448 nan 8.380 nan 0.000 0.492 42 A N -1.058 121.681 122.820 -0.136 0.000 1.853 42 A HA 0.206 4.526 4.320 0.000 0.000 0.204 42 A C 1.641 179.095 177.584 -0.217 0.000 1.724 42 A CA 0.025 51.944 52.037 -0.197 0.000 1.105 42 A CB -0.179 18.712 19.000 -0.182 0.000 1.101 42 A HN 0.125 nan 8.150 nan 0.000 0.495 43 V N 0.879 120.689 119.914 -0.174 0.000 2.594 43 V HA -0.231 3.889 4.120 0.000 0.000 0.253 43 V C 2.364 178.448 176.094 -0.017 0.000 1.069 43 V CA 2.559 64.787 62.300 -0.121 0.000 1.082 43 V CB -0.238 31.481 31.823 -0.174 0.000 0.680 43 V HN 0.740 nan 8.190 nan 0.000 0.469 44 E N 0.059 120.224 120.200 -0.058 0.000 2.047 44 E HA -0.174 4.176 4.350 0.000 0.000 0.191 44 E C 1.734 178.298 176.600 -0.059 0.000 0.987 44 E CA 1.524 57.907 56.400 -0.030 0.000 0.799 44 E CB -0.077 29.599 29.700 -0.040 0.000 0.752 44 E HN 0.666 nan 8.360 nan 0.000 0.449 45 T N -2.562 111.915 114.554 -0.127 0.000 3.284 45 T HA 0.549 4.899 4.350 0.000 0.000 0.249 45 T C 0.270 174.850 174.700 -0.199 0.000 0.944 45 T CA 0.183 62.197 62.100 -0.144 0.000 0.919 45 T CB 0.839 69.608 68.868 -0.163 0.000 1.089 45 T HN 0.161 nan 8.240 nan 0.000 0.576 46 A N 0.139 122.823 122.820 -0.227 0.000 2.599 46 A HA 0.465 4.785 4.320 0.000 0.000 0.162 46 A C 0.584 177.808 177.584 -0.600 0.000 1.654 46 A CA -0.361 51.469 52.037 -0.345 0.000 1.214 46 A CB 0.054 18.756 19.000 -0.496 0.000 1.505 46 A HN 0.509 nan 8.150 nan 0.000 0.481 47 F N 1.097 121.058 119.950 0.018 0.000 2.791 47 F HA 0.334 4.861 4.527 0.000 0.000 0.316 47 F C 0.373 176.184 175.800 0.018 0.000 1.134 47 F CA -0.519 57.497 58.000 0.028 0.000 1.222 47 F CB 0.607 39.620 39.000 0.023 0.000 1.034 47 F HN -0.054 nan 8.300 nan 0.000 0.516 48 K N 2.127 122.593 120.400 0.111 0.000 4.166 48 K HA -0.164 4.156 4.320 0.000 0.000 0.276 48 K C -0.568 176.083 176.600 0.085 0.000 0.808 48 K CA 0.447 56.778 56.287 0.073 0.000 0.717 48 K CB -1.279 31.258 32.500 0.061 0.000 1.774 48 K HN 0.304 nan 8.250 nan 0.000 0.427 49 V N -2.605 117.358 119.914 0.082 0.000 3.160 49 V HA 0.537 4.657 4.120 0.000 0.000 0.310 49 V C -0.336 175.780 176.094 0.037 0.000 1.181 49 V CA -1.243 61.096 62.300 0.065 0.000 1.047 49 V CB 2.424 34.297 31.823 0.084 0.000 1.068 49 V HN 0.199 nan 8.190 nan 0.000 0.441 50 K N 1.155 121.571 120.400 0.025 0.000 2.339 50 K HA 0.642 4.962 4.320 0.000 0.000 0.264 50 K C -1.240 175.366 176.600 0.010 0.000 0.986 50 K CA -0.474 55.821 56.287 0.013 0.000 0.866 50 K CB 1.824 34.329 32.500 0.009 0.000 1.103 50 K HN 0.680 nan 8.250 nan 0.000 0.441 51 V N 4.674 124.590 119.914 0.003 0.000 2.530 51 V HA 0.068 4.188 4.120 0.000 0.000 0.282 51 V C 0.963 177.056 176.094 -0.002 0.000 1.048 51 V CA -0.297 62.003 62.300 -0.001 0.000 0.997 51 V CB 1.344 33.161 31.823 -0.010 0.000 0.987 51 V HN 0.623 nan 8.190 nan 0.000 0.477 52 V N 3.153 123.068 119.914 0.001 0.000 3.645 52 V HA 0.319 4.439 4.120 0.000 0.000 0.275 52 V C 0.395 176.490 176.094 0.001 0.000 1.356 52 V CA 0.331 62.632 62.300 0.002 0.000 1.051 52 V CB -0.139 31.687 31.823 0.005 0.000 0.828 52 V HN 0.912 nan 8.190 nan 0.000 0.441 53 K N 0.859 121.259 120.400 0.001 0.000 2.579 53 K HA 0.472 4.793 4.320 0.000 0.000 0.257 53 K C -2.148 174.452 176.600 0.000 0.000 0.950 53 K CA -0.307 55.980 56.287 0.001 0.000 0.862 53 K CB 2.606 35.109 32.500 0.005 0.000 1.317 53 K HN -0.055 nan 8.250 nan 0.000 0.436 54 V N 3.019 122.933 119.914 -0.001 0.000 2.495 54 V HA 0.463 4.584 4.120 0.000 0.000 0.298 54 V C -0.217 175.877 176.094 0.001 0.000 1.031 54 V CA -0.896 61.403 62.300 -0.002 0.000 0.871 54 V CB 1.545 33.364 31.823 -0.007 0.000 0.988 54 V HN 0.753 nan 8.190 nan 0.000 0.432 55 N N 1.981 120.681 118.700 0.001 0.000 2.384 55 N HA 0.807 5.547 4.740 0.000 0.000 0.301 55 N C -0.751 174.758 175.510 -0.001 0.000 1.133 55 N CA -0.572 52.479 53.050 0.002 0.000 0.853 55 N CB 2.470 40.959 38.487 0.003 0.000 1.241 55 N HN 0.835 nan 8.380 nan 0.000 0.502 56 T N -0.739 113.817 114.554 0.004 0.000 2.903 56 T HA 0.708 5.058 4.350 0.000 0.000 0.299 56 T C -1.209 173.498 174.700 0.011 0.000 1.093 56 T CA -0.766 61.332 62.100 -0.003 0.000 1.002 56 T CB 1.385 70.249 68.868 -0.007 0.000 1.127 56 T HN 0.147 nan 8.240 nan 0.000 0.488 57 L N 0.725 121.947 121.223 -0.001 0.000 2.465 57 L HA 0.551 4.891 4.340 0.000 0.000 0.257 57 L C -0.238 176.643 176.870 0.018 0.000 0.988 57 L CA -0.949 53.918 54.840 0.046 0.000 0.827 57 L CB 1.228 43.322 42.059 0.058 0.000 1.397 57 L HN 0.749 nan 8.230 nan 0.000 0.410 58 H N -0.063 119.063 119.070 0.094 0.000 2.499 58 H HA 0.812 5.368 4.556 0.000 0.000 0.352 58 H C -0.046 175.358 175.328 0.127 0.000 1.237 58 H CA 0.053 56.168 56.048 0.111 0.000 1.343 58 H CB 2.703 32.513 29.762 0.079 0.000 1.578 58 H HN 0.585 nan 8.280 nan 0.000 0.577 59 V N -0.898 119.171 119.914 0.259 0.000 6.587 59 V HA 0.434 4.554 4.120 0.000 0.000 0.139 59 V C 0.031 176.196 176.094 0.119 0.000 1.337 59 V CA -0.903 61.511 62.300 0.189 0.000 1.043 59 V CB -0.101 31.867 31.823 0.240 0.000 2.178 59 V HN 0.604 nan 8.190 nan 0.000 0.334 60 R N 0.905 121.445 120.500 0.067 0.000 3.023 60 R HA 0.280 4.620 4.340 0.000 0.000 0.236 60 R C -0.006 176.321 176.300 0.045 0.000 0.915 60 R CA 1.585 57.698 56.100 0.023 0.000 0.843 60 R CB -1.577 28.710 30.300 -0.022 0.000 1.003 60 R HN 2.467 nan 8.270 nan 0.000 0.320 61 G N 0.273 109.092 108.800 0.031 0.000 2.358 61 G HA2 0.236 4.196 3.960 0.000 0.000 0.301 61 G HA3 0.236 4.196 3.960 0.000 0.000 0.301 61 G C -1.558 173.330 174.900 -0.020 0.000 1.539 61 G CA -0.866 44.247 45.100 0.022 0.000 0.893 61 G HN 0.448 nan 8.290 nan 0.000 0.636 62 K N 1.185 121.535 120.400 -0.085 0.000 2.440 62 K HA 0.095 4.416 4.320 0.000 0.000 0.275 62 K C 0.464 177.005 176.600 -0.099 0.000 1.082 62 K CA 0.730 56.923 56.287 -0.156 0.000 1.135 62 K CB 0.436 32.769 32.500 -0.279 0.000 0.864 62 K HN 0.408 nan 8.250 nan 0.000 0.479 63 K N 1.905 122.262 120.400 -0.072 0.000 2.307 63 K HA 0.438 4.759 4.320 0.000 0.000 0.239 63 K C -0.700 175.870 176.600 -0.050 0.000 1.083 63 K CA -0.980 55.277 56.287 -0.050 0.000 0.913 63 K CB 1.315 33.799 32.500 -0.027 0.000 1.322 63 K HN 0.341 nan 8.250 nan 0.000 0.514 64 K N 1.287 121.668 120.400 -0.032 0.000 2.571 64 K HA 0.330 4.650 4.320 0.000 0.000 0.252 64 K C -1.713 174.879 176.600 -0.013 0.000 0.956 64 K CA -0.638 55.633 56.287 -0.026 0.000 0.822 64 K CB 1.635 34.115 32.500 -0.035 0.000 1.286 64 K HN 0.361 nan 8.250 nan 0.000 0.439 65 R N 4.340 124.837 120.500 -0.006 0.000 2.572 65 R HA 0.271 4.611 4.340 0.000 0.000 0.273 65 R C 0.254 176.556 176.300 0.003 0.000 1.168 65 R CA -0.295 55.803 56.100 -0.003 0.000 1.021 65 R CB 0.283 30.582 30.300 -0.002 0.000 1.249 65 R HN 0.811 nan 8.270 nan 0.000 0.423 66 L N 0.798 122.023 121.223 0.003 0.000 2.824 66 L HA -0.375 3.965 4.340 0.000 0.000 0.395 66 L C 1.146 178.023 176.870 0.012 0.000 1.064 66 L CA 2.211 57.056 54.840 0.008 0.000 3.242 66 L CB -1.403 40.662 42.059 0.010 0.000 0.821 66 L HN 0.766 nan 8.230 nan 0.000 0.792 67 G N -1.678 107.131 108.800 0.016 0.000 3.306 67 G HA2 0.774 4.735 3.960 0.000 0.000 0.202 67 G HA3 0.774 4.735 3.960 0.000 0.000 0.202 67 G C -0.274 174.637 174.900 0.019 0.000 1.673 67 G CA 0.382 45.502 45.100 0.033 0.000 0.776 67 G HN 0.502 nan 8.290 nan 0.000 0.740 68 R N -3.457 117.070 120.500 0.045 0.000 3.197 68 R HA 0.315 4.655 4.340 0.000 0.000 0.271 68 R C -1.448 174.902 176.300 0.083 0.000 0.931 68 R CA -1.037 55.044 56.100 -0.031 0.000 0.805 68 R CB -0.031 30.132 30.300 -0.228 0.000 1.572 68 R HN 0.766 nan 8.270 nan 0.000 0.462 69 Y N -0.435 119.858 120.300 -0.011 0.000 2.600 69 Y HA -0.138 4.412 4.550 0.000 0.000 0.035 69 Y C -0.752 175.135 175.900 -0.021 0.000 1.792 69 Y CA 0.406 58.497 58.100 -0.015 0.000 1.349 69 Y CB -0.525 37.927 38.460 -0.014 0.000 1.999 69 Y HN 0.653 nan 8.280 nan 0.000 0.269 70 L N 2.753 124.042 121.223 0.110 0.000 2.319 70 L HA 0.935 5.275 4.340 0.000 0.000 0.267 70 L C 1.101 177.979 176.870 0.014 0.000 1.011 70 L CA 0.556 55.420 54.840 0.039 0.000 0.818 70 L CB 1.671 43.731 42.059 0.001 0.000 1.316 70 L HN 0.966 nan 8.230 nan 0.000 0.432 71 G N 2.408 111.191 108.800 -0.029 0.000 2.582 71 G HA2 -0.379 3.581 3.960 0.000 0.000 0.369 71 G HA3 -0.379 3.581 3.960 0.000 0.000 0.369 71 G C 0.363 175.233 174.900 -0.049 0.000 1.370 71 G CA 1.209 46.265 45.100 -0.073 0.000 0.955 71 G HN 0.981 nan 8.290 nan 0.000 0.525 72 K N -0.852 119.506 120.400 -0.070 0.000 2.602 72 K HA 0.423 4.744 4.320 0.000 0.000 0.245 72 K C 1.163 177.772 176.600 0.015 0.000 1.288 72 K CA 0.344 56.612 56.287 -0.032 0.000 0.782 72 K CB 0.663 33.127 32.500 -0.060 0.000 1.694 72 K HN 0.824 nan 8.250 nan 0.000 0.384 73 R N 0.124 120.641 120.500 0.029 0.000 2.571 73 R HA 0.156 4.496 4.340 0.000 0.000 0.104 73 R C -2.908 173.482 176.300 0.149 0.000 0.542 73 R CA -0.896 55.276 56.100 0.119 0.000 0.773 73 R CB -0.749 29.659 30.300 0.180 0.000 0.982 73 R HN 0.095 nan 8.270 nan 0.000 0.596 74 P HA -0.172 nan 4.420 nan 0.000 0.255 74 P C -0.036 177.356 177.300 0.154 0.000 1.141 74 P CA 0.773 63.901 63.100 0.047 0.000 0.767 74 P CB 0.379 31.996 31.700 -0.138 0.000 0.726 75 D N 2.993 123.379 120.400 -0.024 0.000 2.429 75 D HA -0.053 4.587 4.640 0.000 0.000 0.233 75 D C 0.834 177.201 176.300 0.112 0.000 1.202 75 D CA 0.820 54.697 54.000 -0.204 0.000 0.879 75 D CB 0.600 41.268 40.800 -0.219 0.000 1.212 75 D HN 0.433 nan 8.370 nan 0.000 0.465 76 R N 0.177 120.707 120.500 0.050 0.000 2.733 76 R HA 0.672 5.012 4.340 0.000 0.000 0.272 76 R C -0.634 175.643 176.300 -0.039 0.000 1.029 76 R CA -0.941 55.182 56.100 0.039 0.000 0.888 76 R CB 1.535 31.776 30.300 -0.099 0.000 1.251 76 R HN 0.476 nan 8.270 nan 0.000 0.464 77 K N -0.498 119.867 120.400 -0.060 0.000 10.274 77 K HA -0.090 4.230 4.320 0.000 0.000 1.149 77 K C -1.590 175.000 176.600 -0.017 0.000 1.266 77 K CA 0.032 56.270 56.287 -0.082 0.000 0.778 77 K CB -0.602 31.846 32.500 -0.087 0.000 1.448 77 K HN 0.830 nan 8.250 nan 0.000 0.466 78 K N 1.127 121.510 120.400 -0.027 0.000 2.297 78 K HA 0.600 4.920 4.320 0.000 0.000 0.286 78 K C -0.428 176.174 176.600 0.004 0.000 1.053 78 K CA 0.053 56.329 56.287 -0.018 0.000 0.940 78 K CB 1.555 34.044 32.500 -0.018 0.000 1.019 78 K HN 0.624 nan 8.250 nan 0.000 0.475 79 A N 3.688 126.519 122.820 0.019 0.000 2.331 79 A HA 0.362 4.682 4.320 0.000 0.000 0.283 79 A C 0.596 178.181 177.584 0.001 0.000 1.142 79 A CA -0.815 51.229 52.037 0.012 0.000 0.812 79 A CB 0.055 19.070 19.000 0.025 0.000 1.074 79 A HN 1.029 nan 8.150 nan 0.000 0.497 80 I N 2.625 123.197 120.570 0.004 0.000 2.480 80 I HA 0.089 4.259 4.170 0.000 0.000 0.251 80 I C 0.109 176.231 176.117 0.008 0.000 1.124 80 I CA 0.727 62.032 61.300 0.009 0.000 1.444 80 I CB 0.209 38.216 38.000 0.011 0.000 1.098 80 I HN 0.549 nan 8.210 nan 0.000 0.428 81 V N 1.450 121.368 119.914 0.007 0.000 3.478 81 V HA -0.273 3.847 4.120 0.000 0.000 0.498 81 V C -0.001 176.100 176.094 0.012 0.000 0.682 81 V CA 0.694 63.000 62.300 0.010 0.000 2.047 81 V CB -0.441 31.386 31.823 0.005 0.000 2.481 81 V HN 0.779 nan 8.190 nan 0.000 0.507 82 Q N 4.551 124.359 119.800 0.013 0.000 2.498 82 Q HA 0.237 4.577 4.340 0.000 0.000 0.299 82 Q C 0.298 176.306 176.000 0.014 0.000 1.178 82 Q CA 0.717 56.528 55.803 0.012 0.000 0.997 82 Q CB 0.763 29.509 28.738 0.012 0.000 1.306 82 Q HN 1.844 nan 8.270 nan 0.000 0.468 83 V N 0.748 120.670 119.914 0.013 0.000 2.420 83 V HA 0.423 4.543 4.120 0.000 0.000 0.274 83 V C 0.900 177.003 176.094 0.015 0.000 1.003 83 V CA 0.514 62.822 62.300 0.014 0.000 1.092 83 V CB -0.974 30.856 31.823 0.012 0.000 1.002 83 V HN 1.229 nan 8.190 nan 0.000 0.473 84 A N 4.339 127.169 122.820 0.017 0.000 2.548 84 A HA -0.091 4.229 4.320 0.000 0.000 0.206 84 A C -0.440 177.155 177.584 0.019 0.000 0.644 84 A CA 0.437 52.485 52.037 0.017 0.000 1.642 84 A CB -2.605 16.404 19.000 0.015 0.000 1.176 84 A HN 0.758 nan 8.150 nan 0.000 0.667 85 P HA 0.140 nan 4.420 nan 0.000 0.224 85 P C 1.121 178.434 177.300 0.021 0.000 1.142 85 P CA 1.503 64.617 63.100 0.023 0.000 0.778 85 P CB -0.511 31.204 31.700 0.025 0.000 0.764 86 G N 1.568 110.378 108.800 0.018 0.000 2.842 86 G HA2 -0.108 3.852 3.960 0.000 0.000 0.309 86 G HA3 -0.108 3.852 3.960 0.000 0.000 0.309 86 G C 0.014 174.919 174.900 0.008 0.000 0.380 86 G CA 0.165 45.272 45.100 0.013 0.000 1.225 86 G HN 0.449 nan 8.290 nan 0.000 0.204 87 Q N 0.708 120.506 119.800 -0.003 0.000 2.451 87 Q HA 0.720 5.060 4.340 0.000 0.000 0.281 87 Q C -0.431 175.555 176.000 -0.023 0.000 1.099 87 Q CA -1.424 54.382 55.803 0.005 0.000 0.806 87 Q CB 1.683 30.444 28.738 0.038 0.000 1.419 87 Q HN 0.109 nan 8.270 nan 0.000 0.427 88 K N 0.562 120.968 120.400 0.009 0.000 7.247 88 K HA -0.232 4.088 4.320 0.000 0.000 0.645 88 K C -0.335 176.251 176.600 -0.023 0.000 2.569 88 K CA 1.146 57.446 56.287 0.021 0.000 1.924 88 K CB -0.674 31.880 32.500 0.089 0.000 1.930 88 K HN 0.860 nan 8.250 nan 0.000 0.292 89 I N -0.681 119.893 120.570 0.006 0.000 5.442 89 I HA -0.362 3.808 4.170 0.000 0.000 0.157 89 I C 1.658 177.759 176.117 -0.028 0.000 1.809 89 I CA 2.009 63.306 61.300 -0.004 0.000 1.642 89 I CB -1.489 36.516 38.000 0.008 0.000 3.315 89 I HN 0.836 nan 8.210 nan 0.000 0.201 90 E N 1.179 121.363 120.200 -0.026 0.000 2.006 90 E HA -0.092 4.259 4.350 0.000 0.000 0.192 90 E C 2.141 178.812 176.600 0.119 0.000 0.993 90 E CA 1.558 58.008 56.400 0.083 0.000 0.808 90 E CB -0.137 29.593 29.700 0.050 0.000 0.764 90 E HN 0.572 nan 8.360 nan 0.000 0.449 91 A N 0.646 123.490 122.820 0.040 0.000 2.216 91 A HA 0.044 4.365 4.320 0.000 0.000 0.214 91 A C 0.752 178.322 177.584 -0.024 0.000 1.160 91 A CA 0.366 52.403 52.037 0.001 0.000 0.725 91 A CB -0.406 18.593 19.000 -0.001 0.000 0.784 91 A HN 0.195 nan 8.150 nan 0.000 0.472 92 L N -0.718 120.501 121.223 -0.008 0.000 2.312 92 L HA 0.337 4.677 4.340 0.000 0.000 0.281 92 L C 0.556 177.385 176.870 -0.068 0.000 1.070 92 L CA -0.572 54.255 54.840 -0.022 0.000 0.805 92 L CB 0.989 43.055 42.059 0.011 0.000 1.174 92 L HN 0.426 nan 8.230 nan 0.000 0.434 93 E N 2.893 123.034 120.200 -0.099 0.000 2.210 93 E HA -0.243 4.108 4.350 0.000 0.000 0.201 93 E C 0.832 177.193 176.600 -0.398 0.000 1.339 93 E CA 0.902 57.186 56.400 -0.194 0.000 0.699 93 E CB -1.048 28.569 29.700 -0.138 0.000 1.126 93 E HN 0.956 nan 8.360 nan 0.000 0.355 94 G N -1.418 107.207 108.800 -0.291 0.000 5.206 94 G HA2 -0.030 3.930 3.960 0.000 0.000 0.328 94 G HA3 -0.030 3.930 3.960 0.000 0.000 0.328 94 G C 0.672 175.340 174.900 -0.386 0.000 1.382 94 G CA 1.827 46.723 45.100 -0.341 0.000 0.994 94 G HN 1.738 nan 8.290 nan 0.000 0.800 95 L N 0.000 120.789 121.223 -0.724 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502