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 2qbg_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -0.188 120.383 120.570 0.001 0.000 2.810 2 I HA 0.235 4.405 4.170 -0.000 0.000 0.262 2 I C 0.444 176.561 176.117 -0.001 0.000 1.131 2 I CA 0.751 62.051 61.300 -0.000 0.000 1.453 2 I CB -0.765 37.234 38.000 -0.001 0.000 1.161 2 I HN 0.600 nan 8.210 nan 0.000 0.444 3 R N 2.288 122.787 120.500 -0.001 0.000 2.500 3 R HA 0.429 4.769 4.340 -0.000 0.000 0.299 3 R C -0.629 175.671 176.300 -0.001 0.000 1.038 3 R CA -0.561 55.538 56.100 -0.002 0.000 0.903 3 R CB 1.415 31.713 30.300 -0.004 0.000 1.177 3 R HN 0.002 nan 8.270 nan 0.000 0.455 4 E N 2.497 122.698 120.200 0.001 0.000 2.467 4 E HA -0.118 4.232 4.350 -0.000 0.000 0.264 4 E C 0.979 177.580 176.600 0.002 0.000 1.020 4 E CA 0.410 56.811 56.400 0.002 0.000 0.945 4 E CB 0.821 30.523 29.700 0.003 0.000 0.942 4 E HN 0.687 nan 8.360 nan 0.000 0.449 5 E N 3.695 123.897 120.200 0.004 0.000 2.265 5 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 5 E C 1.458 178.062 176.600 0.006 0.000 0.996 5 E CA 0.505 56.908 56.400 0.005 0.000 0.832 5 E CB 0.095 29.801 29.700 0.009 0.000 0.756 5 E HN 0.232 nan 8.360 nan 0.000 0.491 6 R N 0.608 121.111 120.500 0.005 0.000 2.113 6 R HA -0.054 4.286 4.340 -0.000 0.000 0.244 6 R C 1.101 177.404 176.300 0.005 0.000 1.142 6 R CA 0.952 57.056 56.100 0.006 0.000 0.953 6 R CB -0.453 29.850 30.300 0.005 0.000 0.860 6 R HN 0.318 nan 8.270 nan 0.000 0.438 7 L N 1.698 122.923 121.223 0.003 0.000 2.701 7 L HA 0.230 4.570 4.340 -0.000 0.000 0.237 7 L C -0.390 176.479 176.870 -0.002 0.000 1.204 7 L CA 0.202 55.043 54.840 0.002 0.000 1.109 7 L CB 0.172 42.232 42.059 0.001 0.000 1.409 7 L HN 0.148 nan 8.230 nan 0.000 0.428 8 L N 2.677 123.899 121.223 -0.002 0.000 3.431 8 L HA 0.165 4.505 4.340 -0.000 0.000 0.316 8 L C 1.207 178.070 176.870 -0.012 0.000 1.305 8 L CA -0.059 54.775 54.840 -0.009 0.000 0.995 8 L CB 0.224 42.278 42.059 -0.009 0.000 1.411 8 L HN 0.275 nan 8.230 nan 0.000 0.610 9 K N -0.424 119.973 120.400 -0.004 0.000 2.520 9 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 9 K C 1.139 177.735 176.600 -0.005 0.000 1.035 9 K CA 0.114 56.401 56.287 0.001 0.000 1.188 9 K CB -0.443 32.063 32.500 0.010 0.000 0.894 9 K HN 0.118 nan 8.250 nan 0.000 0.497 10 V N 1.169 121.073 119.914 -0.017 0.000 2.250 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 10 V C 1.259 177.342 176.094 -0.018 0.000 1.065 10 V CA 1.270 63.560 62.300 -0.017 0.000 1.039 10 V CB -0.664 31.142 31.823 -0.029 0.000 0.647 10 V HN 0.351 nan 8.190 nan 0.000 0.446 11 L N 1.595 122.787 121.223 -0.050 0.000 2.638 11 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 11 L C 1.493 178.367 176.870 0.006 0.000 1.147 11 L CA 0.969 55.779 54.840 -0.050 0.000 0.941 11 L CB -0.921 41.047 42.059 -0.152 0.000 1.251 11 L HN 0.345 nan 8.230 nan 0.000 0.479 12 R N 2.181 122.694 120.500 0.023 0.000 2.237 12 R HA 0.418 4.758 4.340 -0.000 0.000 0.195 12 R C 0.156 176.472 176.300 0.027 0.000 0.956 12 R CA 0.559 56.674 56.100 0.025 0.000 1.029 12 R CB 0.744 31.056 30.300 0.020 0.000 0.972 12 R HN 0.750 nan 8.270 nan 0.000 0.493 13 A N 1.309 124.155 122.820 0.042 0.000 2.585 13 A HA 0.286 4.606 4.320 -0.000 0.000 0.299 13 A C -2.844 174.787 177.584 0.079 0.000 1.047 13 A CA -1.109 50.955 52.037 0.045 0.000 0.723 13 A CB 1.347 20.341 19.000 -0.009 0.000 1.275 13 A HN -0.144 nan 8.150 nan 0.000 0.408 14 P HA 0.163 nan 4.420 nan 0.000 0.274 14 P C 0.251 177.604 177.300 0.088 0.000 1.470 14 P CA 0.323 63.486 63.100 0.105 0.000 1.001 14 P CB 0.476 32.232 31.700 0.094 0.000 1.332 15 H N 4.523 123.597 119.070 0.006 0.000 2.387 15 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 15 H C 0.560 175.881 175.328 -0.012 0.000 1.099 15 H CA 0.786 56.830 56.048 -0.007 0.000 1.315 15 H CB -0.854 28.942 29.762 0.056 0.000 1.380 15 H HN 0.035 nan 8.280 nan 0.000 0.513 16 V N 1.634 121.492 119.914 -0.094 0.000 5.782 16 V HA -0.258 3.862 4.120 -0.000 0.000 0.131 16 V C -0.006 175.927 176.094 -0.268 0.000 0.762 16 V CA 1.443 63.652 62.300 -0.152 0.000 0.505 16 V CB -1.733 30.048 31.823 -0.070 0.000 0.300 16 V HN 0.479 nan 8.190 nan 0.000 0.352 17 S N 1.838 117.287 115.700 -0.418 0.000 2.536 17 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 17 S C -0.490 173.992 174.600 -0.196 0.000 1.134 17 S CA -0.481 57.506 58.200 -0.355 0.000 0.897 17 S CB 2.173 65.055 63.200 -0.531 0.000 1.094 17 S HN 1.034 nan 8.310 nan 0.000 0.473 18 E N 1.238 121.379 120.200 -0.098 0.000 8.710 18 E HA -0.186 4.164 4.350 -0.000 0.000 0.468 18 E C -0.662 175.930 176.600 -0.015 0.000 1.162 18 E CA 0.371 56.752 56.400 -0.033 0.000 2.026 18 E CB -0.101 29.603 29.700 0.006 0.000 1.008 18 E HN 0.626 nan 8.360 nan 0.000 0.263 19 K N 1.313 121.715 120.400 0.004 0.000 3.387 19 K HA 0.225 4.545 4.320 -0.000 0.000 0.300 19 K C 0.358 176.975 176.600 0.028 0.000 0.980 19 K CA 0.876 57.170 56.287 0.012 0.000 1.098 19 K CB -0.779 31.729 32.500 0.014 0.000 1.227 19 K HN 0.442 nan 8.250 nan 0.000 0.367 20 A N -0.713 122.126 122.820 0.032 0.000 1.730 20 A HA -0.026 4.294 4.320 -0.000 0.000 0.160 20 A C 1.658 179.275 177.584 0.056 0.000 1.746 20 A CA 0.396 52.472 52.037 0.064 0.000 1.283 20 A CB -0.512 18.547 19.000 0.099 0.000 0.995 20 A HN 0.404 nan 8.150 nan 0.000 0.764 21 S N 0.707 116.422 115.700 0.025 0.000 2.359 21 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 21 S C 2.126 176.701 174.600 -0.041 0.000 1.039 21 S CA 2.892 61.062 58.200 -0.050 0.000 1.042 21 S CB -1.480 61.661 63.200 -0.100 0.000 0.915 21 S HN 1.208 nan 8.310 nan 0.000 0.439 22 T N 0.468 114.996 114.554 -0.042 0.000 2.812 22 T HA 0.202 4.552 4.350 -0.000 0.000 0.264 22 T C 2.028 176.724 174.700 -0.007 0.000 1.042 22 T CA 1.352 63.433 62.100 -0.030 0.000 1.140 22 T CB -1.004 67.840 68.868 -0.040 0.000 0.870 22 T HN 0.626 nan 8.240 nan 0.000 0.445 23 A N 0.834 123.656 122.820 0.003 0.000 2.076 23 A HA 0.165 4.484 4.320 -0.000 0.000 0.220 23 A C 2.447 180.046 177.584 0.026 0.000 1.160 23 A CA 1.515 53.560 52.037 0.015 0.000 0.653 23 A CB -0.705 18.308 19.000 0.021 0.000 0.801 23 A HN 0.594 nan 8.150 nan 0.000 0.455 24 M N -1.984 117.637 119.600 0.035 0.000 2.516 24 M HA 0.035 4.515 4.480 -0.000 0.000 0.259 24 M C 1.977 178.300 176.300 0.039 0.000 1.146 24 M CA 0.854 56.185 55.300 0.053 0.000 1.122 24 M CB 0.094 32.752 32.600 0.097 0.000 1.341 24 M HN 0.678 nan 8.290 nan 0.000 0.478 25 E N 0.505 120.716 120.200 0.017 0.000 2.072 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 25 E C 1.617 178.225 176.600 0.012 0.000 0.982 25 E CA 0.892 57.298 56.400 0.009 0.000 0.803 25 E CB 0.321 30.015 29.700 -0.010 0.000 0.755 25 E HN 0.123 nan 8.360 nan 0.000 0.453 26 K N 0.385 120.790 120.400 0.009 0.000 2.281 26 K HA -0.106 4.213 4.320 -0.000 0.000 0.203 26 K C 2.134 178.743 176.600 0.014 0.000 1.046 26 K CA 1.091 57.383 56.287 0.008 0.000 0.938 26 K CB -0.228 32.276 32.500 0.006 0.000 0.737 26 K HN 0.071 nan 8.250 nan 0.000 0.458 27 S N 0.642 116.354 115.700 0.020 0.000 2.441 27 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 27 S C 0.380 174.997 174.600 0.027 0.000 1.043 27 S CA 0.496 58.711 58.200 0.024 0.000 0.948 27 S CB 0.018 63.236 63.200 0.030 0.000 0.810 27 S HN 0.520 nan 8.310 nan 0.000 0.504 28 N N -0.477 118.243 118.700 0.032 0.000 4.001 28 N HA 0.106 4.846 4.740 -0.000 0.000 0.234 28 N C -0.773 174.763 175.510 0.044 0.000 1.314 28 N CA 0.197 53.269 53.050 0.037 0.000 0.781 28 N CB -0.239 38.272 38.487 0.039 0.000 1.509 28 N HN 0.614 nan 8.380 nan 0.000 0.421 29 T N -1.728 112.856 114.554 0.049 0.000 0.541 29 T HA -0.164 4.186 4.350 -0.000 0.000 0.774 29 T C -0.566 174.151 174.700 0.029 0.000 0.992 29 T CA 0.315 62.449 62.100 0.056 0.000 4.077 29 T CB -1.049 67.876 68.868 0.095 0.000 2.303 29 T HN 1.417 nan 8.240 nan 0.000 0.398 30 I N 2.404 122.985 120.570 0.019 0.000 2.571 30 I HA 0.663 4.833 4.170 -0.000 0.000 0.289 30 I C 0.050 176.138 176.117 -0.049 0.000 1.115 30 I CA -0.963 60.334 61.300 -0.004 0.000 1.045 30 I CB 1.693 39.725 38.000 0.054 0.000 1.238 30 I HN 1.093 nan 8.210 nan 0.000 0.424 31 V N 6.612 126.448 119.914 -0.131 0.000 2.743 31 V HA 0.853 4.973 4.120 -0.000 0.000 0.301 31 V C -0.766 175.346 176.094 0.031 0.000 1.057 31 V CA -0.334 61.865 62.300 -0.170 0.000 1.006 31 V CB 1.483 33.073 31.823 -0.387 0.000 1.024 31 V HN 0.823 nan 8.190 nan 0.000 0.473 32 L N -0.006 121.271 121.223 0.090 0.000 2.735 32 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 32 L C -0.618 176.346 176.870 0.156 0.000 0.920 32 L CA -1.045 53.881 54.840 0.144 0.000 0.958 32 L CB 1.619 43.741 42.059 0.105 0.000 1.499 32 L HN 0.856 nan 8.230 nan 0.000 0.441 33 K N 2.292 122.793 120.400 0.168 0.000 2.491 33 K HA 0.322 4.642 4.320 -0.000 0.000 0.279 33 K C -0.230 176.448 176.600 0.130 0.000 1.026 33 K CA 0.264 56.669 56.287 0.196 0.000 1.070 33 K CB 0.624 33.131 32.500 0.011 0.000 0.887 33 K HN 0.727 nan 8.250 nan 0.000 0.481 34 V N 2.691 122.693 119.914 0.146 0.000 2.320 34 V HA 0.509 4.629 4.120 -0.000 0.000 0.257 34 V C 0.524 176.664 176.094 0.076 0.000 0.996 34 V CA -0.135 62.212 62.300 0.078 0.000 0.928 34 V CB -0.501 31.351 31.823 0.048 0.000 1.169 34 V HN 1.105 nan 8.190 nan 0.000 0.475 35 A N 2.073 124.939 122.820 0.077 0.000 5.218 35 A HA -0.289 4.031 4.320 -0.000 0.000 0.318 35 A C 1.566 179.203 177.584 0.089 0.000 1.887 35 A CA 2.178 54.255 52.037 0.067 0.000 0.712 35 A CB -1.610 17.414 19.000 0.039 0.000 1.343 35 A HN 0.919 nan 8.150 nan 0.000 0.377 36 K N -2.887 117.548 120.400 0.059 0.000 2.503 36 K HA 0.040 4.360 4.320 -0.000 0.000 0.153 36 K C 1.011 177.626 176.600 0.026 0.000 1.954 36 K CA 0.981 57.299 56.287 0.050 0.000 1.268 36 K CB -0.412 32.120 32.500 0.054 0.000 2.075 36 K HN 0.528 nan 8.250 nan 0.000 0.552 37 D N 1.635 122.048 120.400 0.022 0.000 2.084 37 D HA 0.077 4.717 4.640 -0.000 0.000 0.199 37 D C 1.325 177.630 176.300 0.008 0.000 0.981 37 D CA 1.575 55.582 54.000 0.012 0.000 0.841 37 D CB -0.313 40.493 40.800 0.010 0.000 0.997 37 D HN 0.371 nan 8.370 nan 0.000 0.454 38 A N -0.608 122.217 122.820 0.009 0.000 5.868 38 A HA -0.280 4.040 4.320 -0.000 0.000 0.338 38 A C 1.251 178.835 177.584 -0.001 0.000 1.815 38 A CA 2.925 54.965 52.037 0.004 0.000 0.862 38 A CB -1.341 17.664 19.000 0.009 0.000 1.325 38 A HN 0.503 nan 8.150 nan 0.000 0.427 39 T N -2.551 112.002 114.554 -0.003 0.000 5.064 39 T HA 0.143 4.493 4.350 -0.000 0.000 0.311 39 T C 0.558 175.255 174.700 -0.006 0.000 0.969 39 T CA 1.380 63.477 62.100 -0.005 0.000 0.490 39 T CB -0.929 67.936 68.868 -0.005 0.000 0.752 39 T HN 1.832 nan 8.240 nan 0.000 0.497 40 K N -0.348 120.050 120.400 -0.004 0.000 3.577 40 K HA -0.307 4.013 4.320 -0.000 0.000 0.300 40 K C 1.077 177.674 176.600 -0.005 0.000 1.235 40 K CA 1.728 58.013 56.287 -0.002 0.000 1.028 40 K CB -1.580 30.918 32.500 -0.003 0.000 1.306 40 K HN 0.563 nan 8.250 nan 0.000 0.432 41 A N 0.520 123.335 122.820 -0.007 0.000 2.085 41 A HA 0.014 4.334 4.320 -0.000 0.000 0.208 41 A C 1.564 179.141 177.584 -0.011 0.000 1.191 41 A CA 0.792 52.825 52.037 -0.008 0.000 0.799 41 A CB -0.029 18.968 19.000 -0.006 0.000 0.877 41 A HN 0.623 nan 8.150 nan 0.000 0.473 42 E N -0.492 119.699 120.200 -0.014 0.000 2.431 42 E HA 0.150 4.500 4.350 -0.000 0.000 0.200 42 E C 1.642 178.223 176.600 -0.031 0.000 0.995 42 E CA 0.174 56.563 56.400 -0.019 0.000 0.915 42 E CB -0.192 29.499 29.700 -0.015 0.000 0.930 42 E HN 0.481 nan 8.360 nan 0.000 0.496 43 I N 1.305 121.857 120.570 -0.030 0.000 2.546 43 I HA -0.176 3.994 4.170 -0.000 0.000 0.255 43 I C 2.439 178.520 176.117 -0.059 0.000 1.163 43 I CA 0.978 62.250 61.300 -0.045 0.000 1.457 43 I CB 0.067 38.052 38.000 -0.024 0.000 1.092 43 I HN 0.077 nan 8.210 nan 0.000 0.434 44 K N 1.183 121.560 120.400 -0.037 0.000 2.005 44 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 44 K C 1.996 178.573 176.600 -0.038 0.000 1.044 44 K CA 1.225 57.493 56.287 -0.031 0.000 0.942 44 K CB -0.194 32.298 32.500 -0.013 0.000 0.727 44 K HN 0.270 nan 8.250 nan 0.000 0.439 45 A N 0.775 123.577 122.820 -0.030 0.000 2.225 45 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 45 A C 2.014 179.573 177.584 -0.041 0.000 1.164 45 A CA 1.532 53.554 52.037 -0.025 0.000 0.710 45 A CB -0.554 18.436 19.000 -0.016 0.000 0.780 45 A HN 0.522 nan 8.150 nan 0.000 0.473 46 A N -0.529 122.248 122.820 -0.072 0.000 1.861 46 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 46 A C 1.981 179.456 177.584 -0.182 0.000 1.199 46 A CA 1.412 53.379 52.037 -0.118 0.000 0.613 46 A CB -0.728 18.184 19.000 -0.147 0.000 0.846 46 A HN 0.485 nan 8.150 nan 0.000 0.446 47 V N 0.605 120.393 119.914 -0.209 0.000 2.913 47 V HA -0.190 3.930 4.120 -0.000 0.000 0.260 47 V C 2.404 178.482 176.094 -0.027 0.000 1.098 47 V CA 1.480 63.648 62.300 -0.221 0.000 1.121 47 V CB -0.939 30.796 31.823 -0.148 0.000 0.714 47 V HN 0.473 nan 8.190 nan 0.000 0.487 48 Q N 0.484 120.271 119.800 -0.022 0.000 1.922 48 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 48 Q C 2.273 178.294 176.000 0.036 0.000 0.979 48 Q CA 1.144 56.956 55.803 0.015 0.000 0.841 48 Q CB -0.485 28.256 28.738 0.004 0.000 0.903 48 Q HN 0.472 nan 8.270 nan 0.000 0.431 49 K N 0.569 120.982 120.400 0.022 0.000 1.969 49 K HA -0.095 4.225 4.320 -0.000 0.000 0.223 49 K C 1.408 178.052 176.600 0.074 0.000 1.048 49 K CA 0.713 57.022 56.287 0.036 0.000 0.983 49 K CB -0.849 31.664 32.500 0.022 0.000 0.738 49 K HN 0.133 nan 8.250 nan 0.000 0.446 50 L N 0.264 121.540 121.223 0.089 0.000 2.476 50 L HA 0.040 4.380 4.340 -0.000 0.000 0.264 50 L C 1.644 178.736 176.870 0.371 0.000 1.224 50 L CA 0.680 55.645 54.840 0.209 0.000 0.821 50 L CB -0.976 41.219 42.059 0.227 0.000 1.101 50 L HN 0.528 nan 8.230 nan 0.000 0.488 51 F N -1.834 118.119 119.950 0.005 0.000 2.586 51 F HA -0.383 4.144 4.527 -0.000 0.000 0.638 51 F C 0.927 176.730 175.800 0.005 0.000 0.493 51 F CA 1.293 59.296 58.000 0.005 0.000 0.761 51 F CB -0.697 38.308 39.000 0.007 0.000 1.635 51 F HN 0.705 nan 8.300 nan 0.000 0.259 52 E N -0.160 120.166 120.200 0.210 0.000 2.414 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.173 52 E C -1.062 175.597 176.600 0.099 0.000 1.551 52 E CA 0.408 56.875 56.400 0.112 0.000 0.661 52 E CB -1.262 28.481 29.700 0.072 0.000 1.108 52 E HN 0.287 nan 8.360 nan 0.000 0.365 53 V N 0.229 120.204 119.914 0.103 0.000 3.160 53 V HA 0.220 4.340 4.120 -0.000 0.000 0.310 53 V C 1.350 177.478 176.094 0.056 0.000 1.181 53 V CA -1.027 61.322 62.300 0.082 0.000 1.047 53 V CB 1.915 33.805 31.823 0.112 0.000 1.068 53 V HN 0.142 nan 8.190 nan 0.000 0.441 54 E N 0.458 120.685 120.200 0.045 0.000 2.005 54 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 54 E C 0.351 176.969 176.600 0.031 0.000 1.010 54 E CA 1.513 57.933 56.400 0.033 0.000 0.825 54 E CB -0.103 29.614 29.700 0.029 0.000 0.769 54 E HN 0.656 nan 8.360 nan 0.000 0.456 55 V N 2.250 122.185 119.914 0.035 0.000 4.190 55 V HA -0.222 3.898 4.120 -0.000 0.000 0.437 55 V C 1.075 177.183 176.094 0.023 0.000 0.680 55 V CA 1.136 63.453 62.300 0.030 0.000 1.799 55 V CB -0.961 30.874 31.823 0.020 0.000 2.188 55 V HN 0.436 nan 8.190 nan 0.000 0.488 56 E N 3.027 123.242 120.200 0.026 0.000 2.011 56 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 56 E C 1.136 177.748 176.600 0.019 0.000 0.979 56 E CA 1.658 58.071 56.400 0.021 0.000 0.822 56 E CB 0.570 30.284 29.700 0.022 0.000 0.782 56 E HN 0.587 nan 8.360 nan 0.000 0.459 57 V N -0.581 119.348 119.914 0.024 0.000 3.485 57 V HA 0.580 4.700 4.120 -0.000 0.000 0.293 57 V C -0.930 175.181 176.094 0.029 0.000 1.253 57 V CA -0.209 62.104 62.300 0.022 0.000 0.991 57 V CB 1.888 33.724 31.823 0.021 0.000 1.252 57 V HN 0.205 nan 8.190 nan 0.000 0.473 58 V N 2.289 122.222 119.914 0.031 0.000 2.882 58 V HA 0.456 4.576 4.120 -0.000 0.000 0.259 58 V C -2.148 173.968 176.094 0.037 0.000 1.667 58 V CA -0.738 61.588 62.300 0.044 0.000 0.886 58 V CB 1.871 33.711 31.823 0.029 0.000 1.198 58 V HN 0.943 nan 8.190 nan 0.000 0.473 59 N N 4.281 123.016 118.700 0.058 0.000 2.407 59 N HA 0.604 5.344 4.740 -0.000 0.000 0.277 59 N C -0.209 175.322 175.510 0.034 0.000 0.995 59 N CA -0.005 53.051 53.050 0.012 0.000 0.903 59 N CB 2.185 40.642 38.487 -0.050 0.000 1.218 59 N HN 0.953 nan 8.380 nan 0.000 0.487 60 T N -0.752 113.806 114.554 0.007 0.000 2.944 60 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 60 T C -0.195 174.480 174.700 -0.042 0.000 1.010 60 T CA -0.689 61.419 62.100 0.015 0.000 1.025 60 T CB 1.143 70.016 68.868 0.008 0.000 1.079 60 T HN 0.418 nan 8.240 nan 0.000 0.516 61 L N -0.393 120.797 121.223 -0.055 0.000 2.592 61 L HA 0.736 5.076 4.340 -0.000 0.000 0.258 61 L C -1.321 175.444 176.870 -0.174 0.000 0.926 61 L CA -1.090 53.681 54.840 -0.114 0.000 0.885 61 L CB 1.259 43.233 42.059 -0.142 0.000 1.380 61 L HN 0.546 nan 8.230 nan 0.000 0.415 62 V N 2.800 122.606 119.914 -0.180 0.000 2.732 62 V HA 0.605 4.725 4.120 -0.000 0.000 0.297 62 V C 0.014 175.896 176.094 -0.353 0.000 1.060 62 V CA -0.495 61.662 62.300 -0.238 0.000 1.038 62 V CB 1.551 33.286 31.823 -0.147 0.000 1.003 62 V HN 0.621 nan 8.190 nan 0.000 0.481 63 V N 4.695 124.274 119.914 -0.559 0.000 2.350 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 63 V C 0.711 176.596 176.094 -0.348 0.000 1.014 63 V CA -0.785 61.141 62.300 -0.623 0.000 0.831 63 V CB 1.116 32.144 31.823 -1.326 0.000 1.000 63 V HN 0.850 nan 8.190 nan 0.000 0.433 64 K N 3.315 123.612 120.400 -0.172 0.000 2.006 64 K HA -0.002 4.318 4.320 -0.000 0.000 0.233 64 K C 0.927 177.535 176.600 0.013 0.000 0.974 64 K CA 1.825 58.075 56.287 -0.062 0.000 1.058 64 K CB -0.518 31.961 32.500 -0.035 0.000 0.697 64 K HN 1.299 nan 8.250 nan 0.000 0.518 65 G N -0.202 108.633 108.800 0.058 0.000 2.873 65 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.507 65 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.507 65 G C -0.966 173.982 174.900 0.081 0.000 1.440 65 G CA -0.769 44.403 45.100 0.120 0.000 1.016 65 G HN 0.070 nan 8.290 nan 0.000 0.615 66 K N -0.326 120.126 120.400 0.086 0.000 2.185 66 K HA 0.489 4.809 4.320 -0.000 0.000 0.245 66 K C 0.148 176.778 176.600 0.050 0.000 1.035 66 K CA -0.022 56.301 56.287 0.061 0.000 0.847 66 K CB 1.544 34.082 32.500 0.062 0.000 1.056 66 K HN 1.316 nan 8.250 nan 0.000 0.518 67 V N 1.190 121.129 119.914 0.041 0.000 2.737 67 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 67 V C -1.259 174.856 176.094 0.035 0.000 1.163 67 V CA -0.451 61.871 62.300 0.037 0.000 0.925 67 V CB 1.629 33.471 31.823 0.032 0.000 1.037 67 V HN 0.873 nan 8.190 nan 0.000 0.433 68 K N 4.255 124.678 120.400 0.039 0.000 4.110 68 K HA 0.771 5.091 4.320 -0.000 0.000 0.278 68 K C 0.083 176.715 176.600 0.054 0.000 1.347 68 K CA -0.155 56.157 56.287 0.042 0.000 1.625 68 K CB -0.214 32.310 32.500 0.040 0.000 2.825 68 K HN 0.820 nan 8.250 nan 0.000 0.700 69 R N 1.155 121.699 120.500 0.073 0.000 1.324 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.434 69 R C -1.169 175.229 176.300 0.165 0.000 1.325 69 R CA 0.671 56.848 56.100 0.128 0.000 1.172 69 R CB -1.437 28.933 30.300 0.117 0.000 3.276 69 R HN 0.800 nan 8.270 nan 0.000 0.517 70 H N 2.734 121.808 119.070 0.007 0.000 2.505 70 H HA 0.607 5.163 4.556 -0.000 0.000 0.355 70 H C 1.205 176.536 175.328 0.006 0.000 1.179 70 H CA 0.273 56.325 56.048 0.006 0.000 1.343 70 H CB 0.419 30.185 29.762 0.005 0.000 1.501 70 H HN 1.274 nan 8.280 nan 0.000 0.569 71 G N 2.035 110.751 108.800 -0.140 0.000 2.634 71 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G C 0.722 175.533 174.900 -0.148 0.000 1.265 71 G CA 1.101 46.081 45.100 -0.201 0.000 0.998 71 G HN 0.923 nan 8.290 nan 0.000 0.551 72 Q N 0.205 119.909 119.800 -0.160 0.000 2.360 72 Q HA 0.283 4.623 4.340 -0.000 0.000 0.202 72 Q C 0.988 176.934 176.000 -0.089 0.000 0.915 72 Q CA 0.064 55.810 55.803 -0.096 0.000 0.943 72 Q CB 0.423 29.117 28.738 -0.073 0.000 1.064 72 Q HN 0.406 nan 8.270 nan 0.000 0.511 73 R N 0.837 121.256 120.500 -0.135 0.000 2.536 73 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 73 R C -0.744 175.546 176.300 -0.016 0.000 1.001 73 R CA -0.891 55.166 56.100 -0.071 0.000 1.027 73 R CB 1.299 31.554 30.300 -0.076 0.000 1.096 73 R HN 0.098 nan 8.270 nan 0.000 0.502 74 I N -0.840 119.738 120.570 0.013 0.000 2.693 74 I HA 0.552 4.722 4.170 -0.000 0.000 0.303 74 I C -0.408 175.737 176.117 0.045 0.000 1.025 74 I CA -0.372 60.945 61.300 0.029 0.000 1.086 74 I CB 2.280 40.291 38.000 0.018 0.000 1.268 74 I HN 0.643 nan 8.210 nan 0.000 0.440 75 G N 5.947 114.776 108.800 0.049 0.000 2.753 75 G HA2 0.470 4.430 3.960 -0.000 0.000 0.282 75 G HA3 0.470 4.430 3.960 -0.000 0.000 0.282 75 G C -0.925 173.999 174.900 0.040 0.000 1.512 75 G CA -0.628 44.500 45.100 0.048 0.000 1.076 75 G HN 0.482 nan 8.290 nan 0.000 0.545 76 R N 1.135 121.656 120.500 0.036 0.000 2.573 76 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 76 R C 0.210 176.535 176.300 0.041 0.000 1.009 76 R CA -0.648 55.475 56.100 0.038 0.000 1.059 76 R CB 1.857 32.177 30.300 0.034 0.000 1.112 76 R HN 0.474 nan 8.270 nan 0.000 0.517 77 R N -0.037 120.494 120.500 0.052 0.000 2.700 77 R HA 0.356 4.696 4.340 -0.000 0.000 0.253 77 R C -0.128 176.218 176.300 0.077 0.000 1.091 77 R CA -0.566 55.570 56.100 0.061 0.000 1.104 77 R CB 1.430 31.775 30.300 0.075 0.000 1.202 77 R HN 0.523 nan 8.270 nan 0.000 0.532 78 S N 0.427 116.182 115.700 0.091 0.000 2.652 78 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 78 S C -0.595 174.131 174.600 0.210 0.000 1.243 78 S CA -0.799 57.469 58.200 0.113 0.000 0.999 78 S CB 0.898 64.151 63.200 0.089 0.000 0.973 78 S HN 0.383 nan 8.310 nan 0.000 0.544 79 D N 0.694 121.207 120.400 0.189 0.000 2.466 79 D HA 0.654 5.294 4.640 -0.000 0.000 0.262 79 D C -0.272 176.244 176.300 0.361 0.000 1.177 79 D CA -0.211 53.909 54.000 0.200 0.000 1.035 79 D CB 0.511 41.336 40.800 0.042 0.000 1.105 79 D HN 0.630 nan 8.370 nan 0.000 0.551 80 W N -1.771 119.518 121.300 -0.019 0.000 3.173 80 W HA 0.395 5.055 4.660 -0.000 0.000 0.313 80 W C -1.141 175.363 176.519 -0.025 0.000 1.228 80 W CA -0.832 56.499 57.345 -0.023 0.000 1.185 80 W CB 0.255 29.696 29.460 -0.032 0.000 1.390 80 W HN 0.148 nan 8.180 nan 0.000 0.568 81 K N 1.452 121.924 120.400 0.119 0.000 2.090 81 K HA 0.457 4.777 4.320 -0.000 0.000 0.250 81 K C -0.692 175.939 176.600 0.052 0.000 1.004 81 K CA -0.619 55.664 56.287 -0.008 0.000 0.919 81 K CB 1.424 33.946 32.500 0.038 0.000 1.045 81 K HN 0.420 nan 8.250 nan 0.000 0.471 82 K N 0.834 121.232 120.400 -0.004 0.000 2.376 82 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 82 K C 0.015 176.724 176.600 0.181 0.000 0.939 82 K CA -0.388 55.962 56.287 0.105 0.000 0.809 82 K CB 1.635 34.186 32.500 0.086 0.000 1.121 82 K HN 0.696 nan 8.250 nan 0.000 0.425 83 A N 3.410 126.323 122.820 0.154 0.000 1.848 83 A HA -0.101 4.219 4.320 -0.000 0.000 0.211 83 A C -0.224 177.490 177.584 0.217 0.000 1.225 83 A CA 1.314 53.424 52.037 0.121 0.000 0.637 83 A CB -0.861 18.173 19.000 0.056 0.000 0.867 83 A HN 0.940 nan 8.150 nan 0.000 0.463 84 Y N -2.265 118.067 120.300 0.054 0.000 3.038 84 Y HA -0.172 4.378 4.550 -0.000 0.000 0.176 84 Y C 1.151 177.068 175.900 0.028 0.000 1.628 84 Y CA 0.035 58.160 58.100 0.043 0.000 1.020 84 Y CB -2.102 36.374 38.460 0.027 0.000 1.423 84 Y HN 0.103 nan 8.280 nan 0.000 0.418 85 V N -0.432 119.547 119.914 0.108 0.000 2.244 85 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 85 V C 1.297 177.436 176.094 0.074 0.000 1.042 85 V CA 1.854 64.197 62.300 0.072 0.000 1.006 85 V CB -0.601 31.245 31.823 0.038 0.000 0.641 85 V HN 1.113 nan 8.190 nan 0.000 0.446 86 T N -0.266 114.333 114.554 0.075 0.000 0.709 86 T HA -0.162 4.188 4.350 -0.000 0.000 0.756 86 T C -1.046 173.684 174.700 0.050 0.000 0.989 86 T CA 0.257 62.397 62.100 0.066 0.000 3.990 86 T CB -1.998 66.912 68.868 0.071 0.000 2.255 86 T HN 0.414 nan 8.240 nan 0.000 0.391 87 L N 3.753 125.004 121.223 0.047 0.000 2.334 87 L HA 0.704 5.044 4.340 -0.000 0.000 0.276 87 L C 1.672 178.563 176.870 0.035 0.000 1.014 87 L CA -1.496 53.369 54.840 0.042 0.000 0.815 87 L CB 0.995 43.084 42.059 0.050 0.000 1.268 87 L HN 0.408 nan 8.230 nan 0.000 0.428 88 K N 1.382 121.800 120.400 0.030 0.000 1.994 88 K HA -0.129 4.191 4.320 -0.000 0.000 0.229 88 K C 0.799 177.413 176.600 0.024 0.000 1.007 88 K CA 1.630 57.932 56.287 0.025 0.000 1.072 88 K CB 0.010 32.523 32.500 0.021 0.000 0.735 88 K HN 0.682 nan 8.250 nan 0.000 0.461 89 E N -1.248 118.965 120.200 0.022 0.000 2.601 89 E HA 0.132 4.482 4.350 -0.000 0.000 0.219 89 E C 1.489 178.102 176.600 0.021 0.000 0.964 89 E CA 0.204 56.616 56.400 0.020 0.000 1.050 89 E CB 0.504 30.213 29.700 0.016 0.000 1.068 89 E HN 0.525 nan 8.360 nan 0.000 0.496 90 G N 1.387 110.203 108.800 0.026 0.000 2.625 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G C 0.705 175.623 174.900 0.030 0.000 1.132 90 G CA -0.108 45.009 45.100 0.029 0.000 0.782 90 G HN 0.167 nan 8.290 nan 0.000 0.538 91 Q N 0.699 120.517 119.800 0.029 0.000 2.385 91 Q HA 0.050 4.390 4.340 -0.000 0.000 0.273 91 Q C 0.258 176.269 176.000 0.017 0.000 1.281 91 Q CA 0.333 56.152 55.803 0.027 0.000 0.952 91 Q CB -0.205 28.549 28.738 0.026 0.000 1.419 91 Q HN 0.621 nan 8.270 nan 0.000 0.472 92 N N 0.818 119.526 118.700 0.014 0.000 3.419 92 N HA 0.208 4.948 4.740 -0.000 0.000 0.224 92 N C -0.325 175.182 175.510 -0.006 0.000 1.114 92 N CA -0.461 52.591 53.050 0.003 0.000 1.144 92 N CB 0.551 39.039 38.487 0.001 0.000 1.459 92 N HN 0.159 nan 8.380 nan 0.000 0.632 93 L N 0.000 121.214 121.223 -0.015 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 93 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502