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 2qbi_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N -1.793 118.781 120.570 0.006 0.000 4.160 2 I HA 0.428 4.598 4.170 -0.000 0.000 0.325 2 I C -0.597 175.524 176.117 0.007 0.000 1.455 2 I CA -0.117 61.187 61.300 0.006 0.000 1.142 2 I CB 0.203 38.207 38.000 0.006 0.000 1.262 2 I HN 0.721 nan 8.210 nan 0.000 0.483 3 R N 1.758 122.262 120.500 0.008 0.000 2.921 3 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 3 R C -0.489 175.816 176.300 0.008 0.000 1.696 3 R CA -0.531 55.574 56.100 0.009 0.000 1.161 3 R CB 1.067 31.374 30.300 0.012 0.000 1.337 3 R HN 0.005 nan 8.270 nan 0.000 0.496 4 E N 2.917 123.121 120.200 0.006 0.000 2.696 4 E HA -0.163 4.187 4.350 -0.000 0.000 0.270 4 E C 0.868 177.470 176.600 0.003 0.000 0.958 4 E CA 0.629 57.031 56.400 0.004 0.000 0.964 4 E CB 0.741 30.443 29.700 0.003 0.000 0.948 4 E HN 0.612 nan 8.360 nan 0.000 0.472 5 E N 4.253 124.453 120.200 0.000 0.000 2.285 5 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 5 E C 1.281 177.878 176.600 -0.005 0.000 0.997 5 E CA 0.203 56.601 56.400 -0.003 0.000 0.845 5 E CB 0.006 29.701 29.700 -0.008 0.000 0.782 5 E HN 0.320 nan 8.360 nan 0.000 0.491 6 R N 0.352 120.850 120.500 -0.003 0.000 2.200 6 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 6 R C 1.822 178.122 176.300 0.000 0.000 1.127 6 R CA 0.723 56.821 56.100 -0.003 0.000 0.989 6 R CB -0.113 30.186 30.300 -0.002 0.000 0.869 6 R HN 0.293 nan 8.270 nan 0.000 0.459 7 L N 0.320 121.545 121.223 0.004 0.000 2.609 7 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 7 L C 1.242 178.119 176.870 0.012 0.000 1.087 7 L CA 0.492 55.337 54.840 0.009 0.000 0.874 7 L CB 0.030 42.096 42.059 0.010 0.000 1.114 7 L HN 0.143 nan 8.230 nan 0.000 0.488 8 L N 1.531 122.759 121.223 0.008 0.000 2.821 8 L HA -0.068 4.272 4.340 -0.000 0.000 0.254 8 L C 1.863 178.736 176.870 0.005 0.000 1.151 8 L CA 0.288 55.134 54.840 0.010 0.000 0.937 8 L CB -0.282 41.779 42.059 0.004 0.000 1.141 8 L HN 0.190 nan 8.230 nan 0.000 0.425 9 K N -0.704 119.700 120.400 0.006 0.000 2.372 9 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 9 K C 1.386 178.001 176.600 0.025 0.000 1.022 9 K CA 0.213 56.501 56.287 0.003 0.000 1.125 9 K CB -0.259 32.240 32.500 -0.002 0.000 0.855 9 K HN 0.091 nan 8.250 nan 0.000 0.524 10 V N 1.916 121.853 119.914 0.037 0.000 2.233 10 V HA -0.273 3.847 4.120 -0.000 0.000 0.256 10 V C 1.247 177.386 176.094 0.075 0.000 1.069 10 V CA 1.560 63.892 62.300 0.054 0.000 1.054 10 V CB -0.707 31.152 31.823 0.060 0.000 0.664 10 V HN 0.354 nan 8.190 nan 0.000 0.453 11 L N 1.689 122.972 121.223 0.099 0.000 2.894 11 L HA -0.074 4.266 4.340 -0.000 0.000 0.286 11 L C 1.636 178.571 176.870 0.110 0.000 1.077 11 L CA 1.091 56.016 54.840 0.142 0.000 1.070 11 L CB -1.515 40.686 42.059 0.236 0.000 1.470 11 L HN 0.386 nan 8.230 nan 0.000 0.452 12 R N 2.245 122.804 120.500 0.099 0.000 2.080 12 R HA 0.314 4.654 4.340 -0.000 0.000 0.222 12 R C 0.449 176.791 176.300 0.069 0.000 1.107 12 R CA 1.123 57.265 56.100 0.070 0.000 0.980 12 R CB 0.461 30.796 30.300 0.058 0.000 0.879 12 R HN 0.731 nan 8.270 nan 0.000 0.439 13 A N 0.966 123.840 122.820 0.089 0.000 2.594 13 A HA 0.403 4.723 4.320 -0.000 0.000 0.296 13 A C -2.746 174.902 177.584 0.107 0.000 1.061 13 A CA -1.239 50.847 52.037 0.081 0.000 0.689 13 A CB 1.869 20.888 19.000 0.032 0.000 1.280 13 A HN -0.110 nan 8.150 nan 0.000 0.406 14 P HA 0.150 nan 4.420 nan 0.000 0.280 14 P C 0.010 177.364 177.300 0.091 0.000 1.386 14 P CA 0.342 63.487 63.100 0.076 0.000 0.899 14 P CB 0.615 32.343 31.700 0.047 0.000 1.098 15 H N 4.577 123.659 119.070 0.020 0.000 2.389 15 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 15 H C 0.529 175.858 175.328 0.001 0.000 1.081 15 H CA 0.617 56.682 56.048 0.030 0.000 1.345 15 H CB -0.836 29.002 29.762 0.126 0.000 1.393 15 H HN 0.026 nan 8.280 nan 0.000 0.520 16 V N 1.891 121.714 119.914 -0.151 0.000 5.412 16 V HA -0.251 3.869 4.120 -0.000 0.000 0.172 16 V C 0.025 175.935 176.094 -0.306 0.000 0.838 16 V CA 1.375 63.543 62.300 -0.220 0.000 0.652 16 V CB -1.777 29.968 31.823 -0.130 0.000 0.370 16 V HN 0.450 nan 8.190 nan 0.000 0.353 17 S N 3.337 118.761 115.700 -0.461 0.000 2.549 17 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 17 S C -0.207 174.279 174.600 -0.190 0.000 1.109 17 S CA -0.760 57.231 58.200 -0.348 0.000 0.905 17 S CB 2.351 65.267 63.200 -0.473 0.000 1.081 17 S HN 0.825 nan 8.310 nan 0.000 0.477 18 E N 0.702 120.841 120.200 -0.102 0.000 9.216 18 E HA -0.190 4.160 4.350 -0.000 0.000 0.459 18 E C -0.327 176.250 176.600 -0.038 0.000 1.406 18 E CA 0.151 56.524 56.400 -0.046 0.000 2.442 18 E CB -0.185 29.510 29.700 -0.009 0.000 1.033 18 E HN 0.720 nan 8.360 nan 0.000 0.376 19 K N 0.480 120.871 120.400 -0.015 0.000 2.720 19 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 19 K C 1.083 177.682 176.600 -0.001 0.000 1.000 19 K CA 0.793 57.074 56.287 -0.010 0.000 1.067 19 K CB -0.189 32.310 32.500 -0.001 0.000 0.861 19 K HN 0.423 nan 8.250 nan 0.000 0.492 20 A N -0.842 121.976 122.820 -0.003 0.000 2.080 20 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 20 A C 1.897 179.469 177.584 -0.021 0.000 1.708 20 A CA 0.325 52.374 52.037 0.020 0.000 0.825 20 A CB -0.297 18.741 19.000 0.064 0.000 1.261 20 A HN 0.258 nan 8.150 nan 0.000 0.573 21 S N 1.029 116.685 115.700 -0.073 0.000 2.380 21 S HA -0.204 4.266 4.470 -0.000 0.000 0.217 21 S C 2.267 176.793 174.600 -0.122 0.000 1.036 21 S CA 2.544 60.652 58.200 -0.154 0.000 1.050 21 S CB -1.350 61.724 63.200 -0.209 0.000 1.016 21 S HN 0.880 nan 8.310 nan 0.000 0.419 22 T N 2.024 116.515 114.554 -0.106 0.000 2.649 22 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 22 T C 1.884 176.550 174.700 -0.058 0.000 1.036 22 T CA 1.804 63.856 62.100 -0.080 0.000 1.157 22 T CB -1.092 67.737 68.868 -0.066 0.000 0.861 22 T HN 0.441 nan 8.240 nan 0.000 0.445 23 A N 2.100 124.894 122.820 -0.043 0.000 1.849 23 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 23 A C 2.257 179.827 177.584 -0.023 0.000 1.202 23 A CA 1.850 53.873 52.037 -0.024 0.000 0.629 23 A CB -0.796 18.199 19.000 -0.009 0.000 0.834 23 A HN 0.504 nan 8.150 nan 0.000 0.447 24 M N -0.296 119.290 119.600 -0.023 0.000 2.915 24 M HA 0.095 4.575 4.480 -0.000 0.000 0.206 24 M C 0.999 177.267 176.300 -0.054 0.000 1.271 24 M CA 0.877 56.168 55.300 -0.016 0.000 1.122 24 M CB -0.645 31.968 32.600 0.021 0.000 1.655 24 M HN 0.762 nan 8.290 nan 0.000 0.434 25 E N -0.761 119.405 120.200 -0.057 0.000 3.001 25 E HA 0.045 4.395 4.350 -0.000 0.000 0.211 25 E C 1.278 177.848 176.600 -0.050 0.000 1.026 25 E CA -0.092 56.266 56.400 -0.070 0.000 1.614 25 E CB 0.610 30.253 29.700 -0.096 0.000 1.672 25 E HN 0.043 nan 8.360 nan 0.000 0.869 26 K N 0.669 121.043 120.400 -0.042 0.000 2.442 26 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 26 K C 1.807 178.393 176.600 -0.023 0.000 1.042 26 K CA 1.098 57.366 56.287 -0.031 0.000 0.958 26 K CB 0.251 32.734 32.500 -0.027 0.000 0.766 26 K HN 0.070 nan 8.250 nan 0.000 0.474 27 S N 0.831 116.518 115.700 -0.021 0.000 2.499 27 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 27 S C 0.282 174.874 174.600 -0.013 0.000 1.050 27 S CA 0.213 58.405 58.200 -0.013 0.000 0.928 27 S CB 0.015 63.212 63.200 -0.006 0.000 0.803 27 S HN 0.504 nan 8.310 nan 0.000 0.506 28 N N -0.284 118.404 118.700 -0.020 0.000 4.621 28 N HA 0.095 4.835 4.740 -0.000 0.000 0.212 28 N C -0.623 174.869 175.510 -0.030 0.000 1.233 28 N CA 0.231 53.270 53.050 -0.020 0.000 0.792 28 N CB -0.295 38.188 38.487 -0.007 0.000 1.524 28 N HN 0.696 nan 8.380 nan 0.000 0.468 29 T N -1.664 112.872 114.554 -0.031 0.000 0.541 29 T HA -0.157 4.193 4.350 -0.000 0.000 0.774 29 T C -0.352 174.295 174.700 -0.088 0.000 0.992 29 T CA 0.443 62.517 62.100 -0.043 0.000 4.077 29 T CB -1.111 67.750 68.868 -0.011 0.000 2.303 29 T HN 1.431 nan 8.240 nan 0.000 0.398 30 I N 0.344 120.845 120.570 -0.116 0.000 3.006 30 I HA 0.765 4.935 4.170 -0.000 0.000 0.306 30 I C -0.554 175.438 176.117 -0.209 0.000 1.250 30 I CA -0.866 60.335 61.300 -0.166 0.000 0.996 30 I CB 2.008 39.904 38.000 -0.173 0.000 1.261 30 I HN 1.237 nan 8.210 nan 0.000 0.442 31 V N 4.373 124.143 119.914 -0.240 0.000 3.001 31 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 31 V C -1.277 174.790 176.094 -0.045 0.000 1.099 31 V CA -0.644 61.515 62.300 -0.235 0.000 0.989 31 V CB 1.741 33.274 31.823 -0.484 0.000 1.040 31 V HN 0.919 nan 8.190 nan 0.000 0.434 32 L N -0.814 120.458 121.223 0.082 0.000 2.781 32 L HA 0.505 4.845 4.340 -0.000 0.000 0.256 32 L C -0.708 176.294 176.870 0.220 0.000 0.930 32 L CA -1.047 53.889 54.840 0.160 0.000 0.967 32 L CB 1.769 43.877 42.059 0.080 0.000 1.551 32 L HN 0.914 nan 8.230 nan 0.000 0.445 33 K N 2.483 123.037 120.400 0.256 0.000 2.437 33 K HA 0.325 4.645 4.320 -0.000 0.000 0.277 33 K C -0.327 176.394 176.600 0.202 0.000 1.073 33 K CA 0.166 56.622 56.287 0.282 0.000 1.105 33 K CB 0.515 33.083 32.500 0.113 0.000 0.881 33 K HN 0.723 nan 8.250 nan 0.000 0.475 34 V N 2.604 122.643 119.914 0.208 0.000 2.266 34 V HA 0.585 4.705 4.120 -0.000 0.000 0.266 34 V C 0.348 176.520 176.094 0.130 0.000 1.036 34 V CA -0.222 62.167 62.300 0.148 0.000 0.828 34 V CB -0.364 31.537 31.823 0.129 0.000 1.081 34 V HN 1.113 nan 8.190 nan 0.000 0.449 35 A N 3.195 126.087 122.820 0.120 0.000 6.022 35 A HA -0.210 4.110 4.320 -0.000 0.000 0.308 35 A C 1.460 179.111 177.584 0.112 0.000 1.896 35 A CA 1.686 53.782 52.037 0.099 0.000 0.781 35 A CB -1.087 17.955 19.000 0.071 0.000 1.249 35 A HN 0.878 nan 8.150 nan 0.000 0.403 36 K N -1.782 118.667 120.400 0.081 0.000 2.443 36 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 36 K C 1.309 177.935 176.600 0.043 0.000 1.278 36 K CA 1.158 57.487 56.287 0.070 0.000 0.925 36 K CB -0.124 32.416 32.500 0.068 0.000 1.225 36 K HN 0.653 nan 8.250 nan 0.000 0.514 37 D N 1.734 122.158 120.400 0.040 0.000 2.081 37 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 37 D C 1.299 177.616 176.300 0.028 0.000 0.986 37 D CA 1.471 55.489 54.000 0.029 0.000 0.837 37 D CB -0.640 40.176 40.800 0.027 0.000 0.985 37 D HN 0.320 nan 8.370 nan 0.000 0.448 38 A N -0.782 122.060 122.820 0.036 0.000 5.989 38 A HA -0.230 4.090 4.320 -0.000 0.000 0.346 38 A C 1.130 178.730 177.584 0.027 0.000 1.838 38 A CA 2.703 54.762 52.037 0.037 0.000 0.926 38 A CB -1.343 17.683 19.000 0.044 0.000 1.300 38 A HN 0.584 nan 8.150 nan 0.000 0.441 39 T N -2.280 112.290 114.554 0.026 0.000 5.278 39 T HA 0.211 4.561 4.350 -0.000 0.000 0.318 39 T C 0.558 175.270 174.700 0.019 0.000 0.990 39 T CA 1.274 63.385 62.100 0.018 0.000 0.426 39 T CB -1.388 67.490 68.868 0.017 0.000 0.596 39 T HN 1.577 nan 8.240 nan 0.000 0.351 40 K N -0.070 120.346 120.400 0.027 0.000 8.070 40 K HA -0.328 3.992 4.320 -0.000 0.000 0.487 40 K C 1.733 178.353 176.600 0.033 0.000 0.363 40 K CA 1.911 58.216 56.287 0.030 0.000 1.957 40 K CB -2.021 30.490 32.500 0.019 0.000 0.676 40 K HN 0.428 nan 8.250 nan 0.000 0.908 41 A N 1.774 124.609 122.820 0.026 0.000 1.877 41 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 41 A C 1.857 179.460 177.584 0.031 0.000 1.186 41 A CA 2.011 54.064 52.037 0.026 0.000 0.620 41 A CB -0.599 18.413 19.000 0.019 0.000 0.822 41 A HN 0.644 nan 8.150 nan 0.000 0.443 42 E N -0.469 119.749 120.200 0.031 0.000 2.485 42 E HA 0.128 4.477 4.350 -0.000 0.000 0.194 42 E C 1.074 177.702 176.600 0.046 0.000 1.098 42 E CA 0.321 56.741 56.400 0.034 0.000 0.878 42 E CB -0.196 29.521 29.700 0.028 0.000 0.939 42 E HN 0.680 nan 8.360 nan 0.000 0.503 43 I N -0.165 120.436 120.570 0.052 0.000 3.718 43 I HA 0.007 4.177 4.170 -0.000 0.000 0.297 43 I C 2.371 178.534 176.117 0.077 0.000 1.220 43 I CA -0.176 61.166 61.300 0.070 0.000 1.381 43 I CB 0.067 38.108 38.000 0.068 0.000 1.238 43 I HN 0.016 nan 8.210 nan 0.000 0.448 44 K N 2.018 122.454 120.400 0.060 0.000 1.973 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 44 K C 2.201 178.840 176.600 0.065 0.000 1.047 44 K CA 1.733 58.055 56.287 0.058 0.000 0.937 44 K CB -0.165 32.361 32.500 0.042 0.000 0.721 44 K HN 0.211 nan 8.250 nan 0.000 0.440 45 A N 0.966 123.817 122.820 0.052 0.000 2.032 45 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 45 A C 2.245 179.863 177.584 0.057 0.000 1.165 45 A CA 2.014 54.079 52.037 0.047 0.000 0.645 45 A CB -0.786 18.234 19.000 0.033 0.000 0.807 45 A HN 0.546 nan 8.150 nan 0.000 0.453 46 A N -0.689 122.172 122.820 0.069 0.000 1.902 46 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 46 A C 1.994 179.656 177.584 0.130 0.000 1.181 46 A CA 1.821 53.905 52.037 0.079 0.000 0.623 46 A CB -0.670 18.384 19.000 0.089 0.000 0.818 46 A HN 0.511 nan 8.150 nan 0.000 0.443 47 V N 0.025 120.052 119.914 0.189 0.000 3.541 47 V HA -0.080 4.040 4.120 -0.000 0.000 0.267 47 V C 2.284 178.513 176.094 0.226 0.000 1.213 47 V CA 0.982 63.485 62.300 0.338 0.000 1.149 47 V CB -0.335 31.629 31.823 0.234 0.000 0.822 47 V HN 0.474 nan 8.190 nan 0.000 0.462 48 Q N 0.249 120.124 119.800 0.125 0.000 2.008 48 Q HA -0.035 4.305 4.340 -0.000 0.000 0.196 48 Q C 2.275 178.314 176.000 0.064 0.000 0.973 48 Q CA 1.092 56.945 55.803 0.084 0.000 0.826 48 Q CB -0.229 28.542 28.738 0.055 0.000 0.894 48 Q HN 0.448 nan 8.270 nan 0.000 0.439 49 K N 0.421 120.844 120.400 0.038 0.000 1.965 49 K HA -0.046 4.274 4.320 -0.000 0.000 0.214 49 K C 1.318 177.907 176.600 -0.018 0.000 1.046 49 K CA 0.576 56.867 56.287 0.006 0.000 0.944 49 K CB -0.681 31.813 32.500 -0.010 0.000 0.726 49 K HN 0.124 nan 8.250 nan 0.000 0.441 50 L N 0.476 121.657 121.223 -0.071 0.000 2.472 50 L HA 0.075 4.415 4.340 -0.000 0.000 0.260 50 L C 1.520 178.328 176.870 -0.104 0.000 1.209 50 L CA 0.600 55.302 54.840 -0.230 0.000 0.817 50 L CB -0.724 41.041 42.059 -0.489 0.000 1.106 50 L HN 0.455 nan 8.230 nan 0.000 0.479 51 F N -1.629 118.325 119.950 0.007 0.000 2.586 51 F HA -0.411 4.116 4.527 -0.000 0.000 0.638 51 F C 1.199 177.002 175.800 0.005 0.000 0.493 51 F CA 1.329 59.332 58.000 0.006 0.000 0.761 51 F CB -0.800 38.204 39.000 0.008 0.000 1.635 51 F HN 0.678 nan 8.300 nan 0.000 0.259 52 E N -0.795 119.511 120.200 0.177 0.000 2.513 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.257 52 E C -0.644 176.015 176.600 0.099 0.000 1.098 52 E CA 0.409 56.870 56.400 0.102 0.000 0.752 52 E CB -1.711 28.028 29.700 0.064 0.000 1.324 52 E HN 0.313 nan 8.360 nan 0.000 0.403 53 V N 0.241 120.227 119.914 0.120 0.000 2.966 53 V HA 0.132 4.252 4.120 -0.000 0.000 0.317 53 V C 1.753 177.876 176.094 0.050 0.000 1.070 53 V CA -0.590 61.752 62.300 0.069 0.000 1.008 53 V CB 1.687 33.535 31.823 0.042 0.000 1.070 53 V HN 0.054 nan 8.190 nan 0.000 0.457 54 E N 0.839 121.056 120.200 0.029 0.000 2.005 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 54 E C 0.300 176.915 176.600 0.024 0.000 1.010 54 E CA 1.381 57.795 56.400 0.023 0.000 0.825 54 E CB -0.119 29.590 29.700 0.014 0.000 0.769 54 E HN 0.595 nan 8.360 nan 0.000 0.456 55 V N 1.889 121.812 119.914 0.015 0.000 3.699 55 V HA -0.213 3.907 4.120 -0.000 0.000 0.464 55 V C 1.030 177.134 176.094 0.017 0.000 0.681 55 V CA 1.098 63.407 62.300 0.015 0.000 1.940 55 V CB -1.147 30.693 31.823 0.028 0.000 2.368 55 V HN 0.468 nan 8.190 nan 0.000 0.496 56 E N 2.932 123.140 120.200 0.013 0.000 2.016 56 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 56 E C 1.106 177.716 176.600 0.017 0.000 0.985 56 E CA 1.886 58.295 56.400 0.014 0.000 0.802 56 E CB 0.593 30.300 29.700 0.012 0.000 0.762 56 E HN 0.644 nan 8.360 nan 0.000 0.448 57 V N -1.145 118.781 119.914 0.020 0.000 3.856 57 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 57 V C -1.423 174.690 176.094 0.031 0.000 1.389 57 V CA -0.251 62.063 62.300 0.023 0.000 0.964 57 V CB 1.904 33.740 31.823 0.021 0.000 1.227 57 V HN 0.073 nan 8.190 nan 0.000 0.474 58 V N 2.378 122.313 119.914 0.035 0.000 2.850 58 V HA 0.499 4.619 4.120 -0.000 0.000 0.276 58 V C -2.129 173.989 176.094 0.041 0.000 1.467 58 V CA -0.645 61.683 62.300 0.048 0.000 0.926 58 V CB 1.892 33.741 31.823 0.044 0.000 1.131 58 V HN 0.915 nan 8.190 nan 0.000 0.453 59 N N 4.328 123.064 118.700 0.060 0.000 2.443 59 N HA 0.570 5.310 4.740 -0.000 0.000 0.269 59 N C -0.344 175.167 175.510 0.002 0.000 0.985 59 N CA -0.132 52.923 53.050 0.008 0.000 0.921 59 N CB 2.207 40.674 38.487 -0.034 0.000 1.195 59 N HN 0.902 nan 8.380 nan 0.000 0.492 60 T N -0.597 113.940 114.554 -0.028 0.000 2.925 60 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 60 T C -0.123 174.514 174.700 -0.106 0.000 1.021 60 T CA -0.738 61.342 62.100 -0.034 0.000 1.042 60 T CB 1.329 70.193 68.868 -0.007 0.000 1.037 60 T HN 0.402 nan 8.240 nan 0.000 0.481 61 L N 0.042 121.183 121.223 -0.136 0.000 2.465 61 L HA 0.909 5.249 4.340 -0.000 0.000 0.257 61 L C -1.361 175.373 176.870 -0.227 0.000 0.988 61 L CA -1.235 53.492 54.840 -0.188 0.000 0.827 61 L CB 1.628 43.535 42.059 -0.253 0.000 1.397 61 L HN 0.520 nan 8.230 nan 0.000 0.410 62 V N 1.532 121.312 119.914 -0.223 0.000 2.617 62 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 62 V C -0.298 175.578 176.094 -0.363 0.000 1.048 62 V CA -0.633 61.510 62.300 -0.262 0.000 0.964 62 V CB 1.741 33.471 31.823 -0.155 0.000 1.004 62 V HN 0.612 nan 8.190 nan 0.000 0.466 63 V N 4.042 123.641 119.914 -0.524 0.000 2.349 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 63 V C 0.795 176.751 176.094 -0.230 0.000 1.014 63 V CA -0.785 61.200 62.300 -0.525 0.000 0.826 63 V CB 1.119 32.276 31.823 -1.111 0.000 1.009 63 V HN 0.835 nan 8.190 nan 0.000 0.431 64 K N 3.203 123.539 120.400 -0.108 0.000 2.163 64 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 64 K C 1.118 177.750 176.600 0.053 0.000 1.048 64 K CA 1.288 57.562 56.287 -0.021 0.000 0.928 64 K CB -0.547 31.944 32.500 -0.015 0.000 0.716 64 K HN 1.346 nan 8.250 nan 0.000 0.459 65 G N 1.303 110.172 108.800 0.115 0.000 3.391 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.675 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.675 65 G C -0.597 174.363 174.900 0.100 0.000 0.899 65 G CA -0.091 45.121 45.100 0.187 0.000 0.755 65 G HN 0.172 nan 8.290 nan 0.000 0.475 66 K N -0.409 120.046 120.400 0.092 0.000 2.170 66 K HA 0.543 4.863 4.320 -0.000 0.000 0.241 66 K C 0.398 177.019 176.600 0.035 0.000 1.071 66 K CA 0.291 56.610 56.287 0.053 0.000 0.822 66 K CB 0.871 33.399 32.500 0.048 0.000 1.097 66 K HN 1.276 nan 8.250 nan 0.000 0.522 67 V N 0.983 120.909 119.914 0.020 0.000 2.775 67 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 67 V C -1.828 174.265 176.094 -0.002 0.000 1.226 67 V CA -0.557 61.748 62.300 0.007 0.000 0.934 67 V CB 1.604 33.433 31.823 0.009 0.000 1.056 67 V HN 0.774 nan 8.190 nan 0.000 0.436 68 K N 3.924 124.314 120.400 -0.016 0.000 2.054 68 K HA 0.978 5.298 4.320 -0.000 0.000 0.248 68 K C -0.671 175.896 176.600 -0.055 0.000 1.019 68 K CA -0.994 55.277 56.287 -0.027 0.000 0.855 68 K CB 0.759 33.243 32.500 -0.027 0.000 1.473 68 K HN 0.900 nan 8.250 nan 0.000 0.483 69 R N 0.132 120.581 120.500 -0.085 0.000 7.395 69 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 69 R C -1.959 174.285 176.300 -0.093 0.000 0.867 69 R CA -0.079 55.915 56.100 -0.176 0.000 1.754 69 R CB -1.408 28.803 30.300 -0.149 0.000 1.221 69 R HN 0.907 nan 8.270 nan 0.000 0.878 70 H N 2.229 121.302 119.070 0.005 0.000 2.551 70 H HA 0.782 5.338 4.556 -0.000 0.000 0.358 70 H C 1.098 176.429 175.328 0.004 0.000 1.151 70 H CA -0.027 56.024 56.048 0.005 0.000 1.374 70 H CB 0.689 30.453 29.762 0.004 0.000 1.473 70 H HN 1.311 nan 8.280 nan 0.000 0.574 71 G N 1.509 110.425 108.800 0.192 0.000 2.645 71 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.239 71 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.239 71 G C 0.698 175.645 174.900 0.079 0.000 1.331 71 G CA 0.267 45.428 45.100 0.102 0.000 0.890 71 G HN 0.963 nan 8.290 nan 0.000 0.572 72 Q N -0.589 119.244 119.800 0.054 0.000 2.364 72 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 72 Q C 1.156 177.181 176.000 0.042 0.000 0.970 72 Q CA 0.738 56.565 55.803 0.039 0.000 0.888 72 Q CB 0.144 28.897 28.738 0.026 0.000 0.951 72 Q HN 0.378 nan 8.270 nan 0.000 0.469 73 R N 0.811 121.348 120.500 0.063 0.000 2.407 73 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 73 R C -0.847 175.478 176.300 0.042 0.000 0.981 73 R CA -0.792 55.339 56.100 0.052 0.000 0.905 73 R CB 1.487 31.825 30.300 0.063 0.000 1.099 73 R HN 0.102 nan 8.270 nan 0.000 0.459 74 I N -0.492 120.087 120.570 0.015 0.000 3.170 74 I HA 0.674 4.844 4.170 -0.000 0.000 0.312 74 I C -0.441 175.664 176.117 -0.019 0.000 1.085 74 I CA -0.601 60.694 61.300 -0.007 0.000 0.999 74 I CB 2.432 40.432 38.000 -0.000 0.000 1.233 74 I HN 0.631 nan 8.210 nan 0.000 0.467 75 G N 2.846 111.626 108.800 -0.032 0.000 2.719 75 G HA2 0.580 4.540 3.960 -0.000 0.000 0.298 75 G HA3 0.580 4.540 3.960 -0.000 0.000 0.298 75 G C -1.689 173.199 174.900 -0.019 0.000 1.433 75 G CA -0.680 44.403 45.100 -0.029 0.000 1.034 75 G HN 0.614 nan 8.290 nan 0.000 0.517 76 R N 1.300 121.795 120.500 -0.007 0.000 2.604 76 R HA 0.524 4.864 4.340 -0.000 0.000 0.287 76 R C 0.729 177.033 176.300 0.007 0.000 0.970 76 R CA -0.750 55.352 56.100 0.003 0.000 0.946 76 R CB 1.401 31.707 30.300 0.010 0.000 1.127 76 R HN 0.615 nan 8.270 nan 0.000 0.473 77 R N 0.653 121.163 120.500 0.017 0.000 2.900 77 R HA 0.283 4.623 4.340 -0.000 0.000 0.198 77 R C -0.140 176.183 176.300 0.038 0.000 1.053 77 R CA -0.320 55.793 56.100 0.021 0.000 1.132 77 R CB 0.154 30.475 30.300 0.034 0.000 1.041 77 R HN 0.472 nan 8.270 nan 0.000 0.499 78 S N -0.268 115.467 115.700 0.059 0.000 2.599 78 S HA 0.255 4.725 4.470 -0.000 0.000 0.294 78 S C -1.119 173.602 174.600 0.203 0.000 1.094 78 S CA -0.900 57.353 58.200 0.088 0.000 0.931 78 S CB 1.750 64.981 63.200 0.051 0.000 1.093 78 S HN 0.333 nan 8.310 nan 0.000 0.488 79 D N 1.798 122.314 120.400 0.193 0.000 2.348 79 D HA 0.467 5.107 4.640 -0.000 0.000 0.249 79 D C -0.431 176.101 176.300 0.386 0.000 1.110 79 D CA -0.105 54.037 54.000 0.236 0.000 0.967 79 D CB 0.827 41.679 40.800 0.087 0.000 1.139 79 D HN 0.579 nan 8.370 nan 0.000 0.466 80 W N -0.740 120.547 121.300 -0.021 0.000 3.057 80 W HA 0.429 5.089 4.660 -0.000 0.000 0.328 80 W C -1.372 175.135 176.519 -0.020 0.000 1.232 80 W CA -0.868 56.464 57.345 -0.021 0.000 1.187 80 W CB 0.343 29.784 29.460 -0.032 0.000 1.417 80 W HN 0.204 nan 8.180 nan 0.000 0.569 81 K N 1.543 121.994 120.400 0.085 0.000 2.168 81 K HA 0.615 4.935 4.320 -0.000 0.000 0.239 81 K C -0.970 175.615 176.600 -0.025 0.000 0.999 81 K CA -0.398 55.852 56.287 -0.062 0.000 0.900 81 K CB 1.737 34.251 32.500 0.024 0.000 1.111 81 K HN 0.432 nan 8.250 nan 0.000 0.452 82 K N 0.697 121.066 120.400 -0.052 0.000 2.371 82 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 82 K C -0.203 176.516 176.600 0.199 0.000 0.934 82 K CA -0.534 55.810 56.287 0.095 0.000 0.798 82 K CB 1.778 34.315 32.500 0.062 0.000 1.204 82 K HN 0.699 nan 8.250 nan 0.000 0.427 83 A N 2.617 125.580 122.820 0.238 0.000 1.819 83 A HA -0.064 4.255 4.320 -0.000 0.000 0.215 83 A C -0.316 177.430 177.584 0.271 0.000 1.226 83 A CA 1.156 53.305 52.037 0.188 0.000 0.608 83 A CB -0.748 18.317 19.000 0.108 0.000 0.877 83 A HN 0.875 nan 8.150 nan 0.000 0.452 84 Y N -1.766 118.548 120.300 0.024 0.000 3.018 84 Y HA -0.173 4.377 4.550 -0.000 0.000 0.181 84 Y C 1.227 177.125 175.900 -0.003 0.000 1.542 84 Y CA 0.056 58.160 58.100 0.008 0.000 0.975 84 Y CB -2.244 36.217 38.460 0.002 0.000 1.379 84 Y HN 0.087 nan 8.280 nan 0.000 0.423 85 V N -0.523 119.425 119.914 0.057 0.000 2.244 85 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 85 V C 1.304 177.414 176.094 0.027 0.000 1.042 85 V CA 1.761 64.079 62.300 0.030 0.000 1.006 85 V CB -0.721 31.087 31.823 -0.026 0.000 0.641 85 V HN 1.164 nan 8.190 nan 0.000 0.446 86 T N -0.585 113.971 114.554 0.004 0.000 0.709 86 T HA -0.176 4.174 4.350 -0.000 0.000 0.756 86 T C -1.029 173.670 174.700 -0.002 0.000 0.989 86 T CA 0.174 62.278 62.100 0.006 0.000 3.990 86 T CB -2.104 66.783 68.868 0.031 0.000 2.255 86 T HN 0.404 nan 8.240 nan 0.000 0.391 87 L N 3.778 124.993 121.223 -0.014 0.000 2.329 87 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 87 L C 1.731 178.598 176.870 -0.004 0.000 1.014 87 L CA -1.550 53.284 54.840 -0.010 0.000 0.814 87 L CB 1.220 43.265 42.059 -0.024 0.000 1.257 87 L HN 0.436 nan 8.230 nan 0.000 0.424 88 K N 1.501 121.903 120.400 0.003 0.000 1.974 88 K HA -0.147 4.173 4.320 -0.000 0.000 0.229 88 K C 0.889 177.489 176.600 0.001 0.000 1.038 88 K CA 1.774 58.064 56.287 0.004 0.000 1.034 88 K CB 0.141 32.645 32.500 0.007 0.000 0.742 88 K HN 0.624 nan 8.250 nan 0.000 0.446 89 E N -1.789 118.412 120.200 0.002 0.000 2.641 89 E HA 0.148 4.498 4.350 -0.000 0.000 0.224 89 E C 1.252 177.853 176.600 0.001 0.000 0.951 89 E CA 0.176 56.577 56.400 0.001 0.000 1.102 89 E CB 0.726 30.427 29.700 0.003 0.000 1.091 89 E HN 0.460 nan 8.360 nan 0.000 0.507 90 G N 1.277 110.079 108.800 0.003 0.000 2.776 90 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 90 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 90 G C 0.625 175.523 174.900 -0.003 0.000 1.145 90 G CA -0.106 44.997 45.100 0.005 0.000 0.791 90 G HN 0.125 nan 8.290 nan 0.000 0.530 91 Q N 0.559 120.353 119.800 -0.010 0.000 2.546 91 Q HA 0.111 4.451 4.340 -0.000 0.000 0.237 91 Q C 0.361 176.352 176.000 -0.014 0.000 1.333 91 Q CA 0.123 55.915 55.803 -0.020 0.000 0.877 91 Q CB -0.184 28.541 28.738 -0.022 0.000 1.629 91 Q HN 0.598 nan 8.270 nan 0.000 0.549 92 N N 0.282 118.975 118.700 -0.011 0.000 2.820 92 N HA 0.110 4.850 4.740 -0.000 0.000 0.236 92 N C -0.038 175.468 175.510 -0.007 0.000 1.023 92 N CA -0.360 52.688 53.050 -0.005 0.000 1.062 92 N CB 0.542 39.031 38.487 0.004 0.000 1.582 92 N HN 0.181 nan 8.380 nan 0.000 0.485 93 L N 0.000 121.221 121.223 -0.004 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 93 L CB 0.000 42.072 42.059 0.022 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502