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 2qke_1_C DATA FIRST_RESID 5 DATA SEQUENCE RKTYVLKLYV AGNTPNSVRA LKTLNNILEK EFKGVYALKV IDVLKNPQLA DATA SEQUENCE EEDKILATPT LAKVLPPPVR RIIGDLSNRE KVLIGLDLLY EEIGDQAE 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.310 176.300 0.017 0.000 0.893 5 R CA 0.000 56.106 56.100 0.010 0.000 0.921 5 R CB 0.000 30.304 30.300 0.007 0.000 0.687 6 K N 2.059 122.480 120.400 0.035 0.000 2.443 6 K HA 0.521 4.839 4.320 -0.003 0.000 0.251 6 K C -0.008 176.574 176.600 -0.029 0.000 0.972 6 K CA -0.303 56.009 56.287 0.041 0.000 0.833 6 K CB 2.209 34.781 32.500 0.120 0.000 1.317 6 K HN 0.132 nan 8.250 nan 0.000 0.441 7 T N -2.999 111.483 114.554 -0.119 0.000 2.708 7 T HA 0.495 4.843 4.350 -0.003 0.000 0.256 7 T C -0.656 173.725 174.700 -0.532 0.000 0.946 7 T CA -0.533 61.406 62.100 -0.268 0.000 1.039 7 T CB 0.304 69.105 68.868 -0.112 0.000 1.557 7 T HN 0.414 nan 8.240 nan 0.000 0.576 8 Y N 0.690 120.742 120.300 -0.414 0.000 2.587 8 Y HA 0.525 5.074 4.550 -0.003 0.000 0.328 8 Y C -0.167 175.682 175.900 -0.085 0.000 0.980 8 Y CA -1.035 56.839 58.100 -0.377 0.000 1.272 8 Y CB 1.189 39.408 38.460 -0.403 0.000 1.094 8 Y HN 0.396 nan 8.280 nan 0.000 0.503 9 V N 5.532 125.511 119.914 0.109 0.000 2.572 9 V HA -0.032 4.086 4.120 -0.003 0.000 0.291 9 V C -0.151 176.019 176.094 0.127 0.000 1.039 9 V CA -0.277 62.087 62.300 0.107 0.000 1.055 9 V CB 0.987 32.853 31.823 0.073 0.000 0.969 9 V HN 0.411 nan 8.190 nan 0.000 0.482 10 L N 7.163 128.444 121.223 0.096 0.000 2.283 10 L HA 0.464 4.802 4.340 -0.003 0.000 0.281 10 L C -0.024 176.857 176.870 0.018 0.000 1.033 10 L CA -0.270 54.599 54.840 0.049 0.000 0.848 10 L CB 0.581 42.632 42.059 -0.015 0.000 1.226 10 L HN 0.543 nan 8.230 nan 0.000 0.429 11 K N 5.440 125.871 120.400 0.051 0.000 2.227 11 K HA 0.510 4.828 4.320 -0.003 0.000 0.280 11 K C -1.130 175.491 176.600 0.035 0.000 1.041 11 K CA -0.510 55.782 56.287 0.009 0.000 0.905 11 K CB 1.253 33.815 32.500 0.103 0.000 1.068 11 K HN 0.402 nan 8.250 nan 0.000 0.470 12 L N 4.439 125.601 121.223 -0.101 0.000 2.324 12 L HA 0.256 4.594 4.340 -0.003 0.000 0.274 12 L C -1.056 175.750 176.870 -0.107 0.000 1.012 12 L CA -0.486 54.339 54.840 -0.025 0.000 0.859 12 L CB 0.286 42.318 42.059 -0.045 0.000 1.224 12 L HN 0.455 nan 8.230 nan 0.000 0.429 13 Y N 3.063 123.355 120.300 -0.014 0.000 2.584 13 Y HA 0.364 4.914 4.550 0.000 0.000 0.351 13 Y C 0.654 176.547 175.900 -0.012 0.000 1.030 13 Y CA -0.720 57.374 58.100 -0.010 0.000 1.332 13 Y CB 0.276 38.732 38.460 -0.007 0.000 1.148 13 Y HN 0.368 nan 8.280 nan 0.000 0.528 14 V N 0.215 120.153 119.914 0.040 0.000 2.834 14 V HA 0.975 5.093 4.120 -0.003 0.000 0.313 14 V C -0.091 176.022 176.094 0.032 0.000 1.060 14 V CA -1.272 61.044 62.300 0.028 0.000 0.989 14 V CB 1.792 33.611 31.823 -0.007 0.000 1.041 14 V HN 0.706 nan 8.190 nan 0.000 0.459 15 A N 2.193 125.027 122.820 0.024 0.000 2.483 15 A HA 0.889 5.207 4.320 -0.003 0.000 0.308 15 A C 0.507 178.096 177.584 0.010 0.000 1.291 15 A CA 0.110 52.159 52.037 0.021 0.000 0.774 15 A CB -0.032 18.983 19.000 0.024 0.000 1.134 15 A HN 2.791 nan 8.150 nan 0.000 0.471 16 G N 1.721 110.524 108.800 0.005 0.000 2.756 16 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.678 16 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.678 16 G C -1.013 173.885 174.900 -0.003 0.000 1.349 16 G CA -0.442 44.658 45.100 0.000 0.000 0.847 16 G HN 1.004 nan 8.290 nan 0.000 0.548 17 N N -1.057 117.640 118.700 -0.005 0.000 2.610 17 N HA 0.828 5.566 4.740 -0.003 0.000 0.264 17 N C -0.132 175.374 175.510 -0.007 0.000 1.348 17 N CA 0.164 53.209 53.050 -0.008 0.000 0.819 17 N CB 2.147 40.627 38.487 -0.011 0.000 1.521 17 N HN 1.321 nan 8.380 nan 0.000 0.497 18 T N -3.256 111.293 114.554 -0.008 0.000 2.887 18 T HA 0.536 4.884 4.350 -0.003 0.000 0.292 18 T C -2.165 172.530 174.700 -0.008 0.000 1.087 18 T CA -1.582 60.514 62.100 -0.007 0.000 1.009 18 T CB 2.376 71.240 68.868 -0.006 0.000 1.203 18 T HN 0.077 nan 8.240 nan 0.000 0.518 19 P HA -0.123 nan 4.420 nan 0.000 0.214 19 P C 1.336 178.632 177.300 -0.008 0.000 1.163 19 P CA 1.292 64.388 63.100 -0.007 0.000 0.889 19 P CB -0.170 31.527 31.700 -0.006 0.000 0.790 20 N N -0.181 118.514 118.700 -0.008 0.000 2.018 20 N HA -0.167 4.571 4.740 -0.003 0.000 0.196 20 N C 2.003 177.506 175.510 -0.011 0.000 1.043 20 N CA 1.763 54.808 53.050 -0.009 0.000 0.856 20 N CB -1.188 37.294 38.487 -0.009 0.000 1.042 20 N HN 0.184 nan 8.380 nan 0.000 0.423 21 S N 1.130 116.822 115.700 -0.012 0.000 2.369 21 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 21 S C 2.226 176.816 174.600 -0.016 0.000 1.043 21 S CA 1.767 59.959 58.200 -0.015 0.000 1.074 21 S CB -0.644 62.548 63.200 -0.013 0.000 0.962 21 S HN 0.138 nan 8.310 nan 0.000 0.433 22 V N 2.233 122.139 119.914 -0.014 0.000 2.317 22 V HA -0.247 3.871 4.120 -0.003 0.000 0.251 22 V C 2.810 178.895 176.094 -0.014 0.000 1.065 22 V CA 2.523 64.814 62.300 -0.014 0.000 1.049 22 V CB -0.755 31.061 31.823 -0.012 0.000 0.651 22 V HN 0.513 nan 8.190 nan 0.000 0.450 23 R N -0.638 119.855 120.500 -0.012 0.000 2.119 23 R HA 0.035 4.373 4.340 -0.003 0.000 0.222 23 R C 2.367 178.658 176.300 -0.014 0.000 1.088 23 R CA 1.166 57.259 56.100 -0.011 0.000 0.984 23 R CB -0.430 29.865 30.300 -0.009 0.000 0.884 23 R HN 0.543 nan 8.270 nan 0.000 0.447 24 A N 1.325 124.134 122.820 -0.017 0.000 1.898 24 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 24 A C 2.143 179.710 177.584 -0.028 0.000 1.181 24 A CA 0.912 52.936 52.037 -0.022 0.000 0.620 24 A CB -0.405 18.581 19.000 -0.023 0.000 0.819 24 A HN 0.143 nan 8.150 nan 0.000 0.442 25 L N -0.675 120.531 121.223 -0.028 0.000 2.027 25 L HA -0.196 4.142 4.340 -0.003 0.000 0.206 25 L C 2.615 179.468 176.870 -0.028 0.000 1.074 25 L CA 1.644 56.464 54.840 -0.033 0.000 0.745 25 L CB -0.417 41.623 42.059 -0.032 0.000 0.898 25 L HN 0.375 nan 8.230 nan 0.000 0.433 26 K N -0.650 119.738 120.400 -0.021 0.000 2.044 26 K HA -0.184 4.134 4.320 -0.003 0.000 0.210 26 K C 2.032 178.625 176.600 -0.012 0.000 1.049 26 K CA 2.021 58.299 56.287 -0.015 0.000 0.927 26 K CB -0.367 32.127 32.500 -0.011 0.000 0.713 26 K HN 0.271 nan 8.250 nan 0.000 0.443 27 T N 1.939 116.485 114.554 -0.013 0.000 2.684 27 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 27 T C 1.713 176.405 174.700 -0.013 0.000 1.036 27 T CA 1.216 63.310 62.100 -0.009 0.000 1.148 27 T CB -0.249 68.612 68.868 -0.011 0.000 0.863 27 T HN 0.104 nan 8.240 nan 0.000 0.436 28 L N 1.992 123.198 121.223 -0.030 0.000 2.079 28 L HA -0.049 4.289 4.340 -0.003 0.000 0.210 28 L C 2.030 178.880 176.870 -0.034 0.000 1.081 28 L CA 1.732 56.542 54.840 -0.050 0.000 0.752 28 L CB -0.912 41.102 42.059 -0.075 0.000 0.896 28 L HN 0.291 nan 8.230 nan 0.000 0.433 29 N N -1.024 117.664 118.700 -0.020 0.000 2.223 29 N HA -0.205 4.533 4.740 -0.003 0.000 0.185 29 N C 1.377 176.898 175.510 0.019 0.000 1.016 29 N CA 1.034 54.082 53.050 -0.003 0.000 0.863 29 N CB 0.044 38.528 38.487 -0.004 0.000 0.983 29 N HN 0.484 nan 8.380 nan 0.000 0.429 30 N N 1.041 119.752 118.700 0.019 0.000 2.251 30 N HA -0.019 4.719 4.740 -0.003 0.000 0.181 30 N C 1.779 177.327 175.510 0.064 0.000 1.019 30 N CA 0.377 53.449 53.050 0.036 0.000 0.862 30 N CB -0.179 38.323 38.487 0.026 0.000 0.992 30 N HN 0.237 nan 8.380 nan 0.000 0.429 31 I N 1.744 122.349 120.570 0.058 0.000 2.248 31 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 31 I C 2.105 178.352 176.117 0.218 0.000 1.107 31 I CA 0.883 62.250 61.300 0.112 0.000 1.373 31 I CB -0.916 37.116 38.000 0.053 0.000 1.055 31 I HN 0.095 nan 8.210 nan 0.000 0.418 32 L N 0.486 121.789 121.223 0.133 0.000 1.960 32 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 32 L C 1.662 178.683 176.870 0.252 0.000 1.090 32 L CA 1.071 56.036 54.840 0.210 0.000 0.759 32 L CB -0.897 41.217 42.059 0.092 0.000 0.892 32 L HN 0.160 nan 8.230 nan 0.000 0.436 33 E N 0.865 121.153 120.200 0.147 0.000 2.413 33 E HA -0.171 4.177 4.350 -0.003 0.000 0.204 33 E C 0.907 177.563 176.600 0.092 0.000 1.275 33 E CA 0.254 56.721 56.400 0.112 0.000 1.090 33 E CB -0.057 29.686 29.700 0.072 0.000 1.145 33 E HN 0.380 nan 8.360 nan 0.000 0.472 34 K N 0.303 120.774 120.400 0.117 0.000 2.890 34 K HA 0.035 4.353 4.320 -0.003 0.000 0.202 34 K C 1.097 177.726 176.600 0.048 0.000 1.592 34 K CA -0.077 56.254 56.287 0.073 0.000 1.197 34 K CB 0.519 33.062 32.500 0.070 0.000 1.913 34 K HN -0.080 nan 8.250 nan 0.000 0.550 35 E N -0.597 119.658 120.200 0.092 0.000 2.452 35 E HA 0.094 4.442 4.350 -0.003 0.000 0.197 35 E C -0.243 176.078 176.600 -0.464 0.000 1.022 35 E CA 0.346 56.662 56.400 -0.139 0.000 0.890 35 E CB 0.503 30.140 29.700 -0.105 0.000 0.918 35 E HN 0.195 nan 8.360 nan 0.000 0.496 36 F N 0.989 120.988 119.950 0.081 0.000 2.837 36 F HA 0.151 4.677 4.527 -0.002 0.000 0.328 36 F C -0.152 175.700 175.800 0.087 0.000 1.173 36 F CA -0.843 57.229 58.000 0.120 0.000 1.160 36 F CB 0.279 39.443 39.000 0.273 0.000 1.115 36 F HN -0.246 nan 8.300 nan 0.000 0.512 37 K N 0.076 120.579 120.400 0.171 0.000 2.530 37 K HA 0.326 4.644 4.320 -0.003 0.000 0.280 37 K C 1.271 177.916 176.600 0.076 0.000 1.004 37 K CA 0.958 57.310 56.287 0.110 0.000 1.071 37 K CB 0.117 32.652 32.500 0.060 0.000 0.876 37 K HN 0.397 nan 8.250 nan 0.000 0.487 38 G N 1.524 110.362 108.800 0.063 0.000 2.458 38 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.237 38 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.237 38 G C 0.867 175.768 174.900 0.002 0.000 1.113 38 G CA 0.276 45.392 45.100 0.026 0.000 0.655 38 G HN 0.443 nan 8.290 nan 0.000 0.513 39 V N -0.115 119.810 119.914 0.018 0.000 2.239 39 V HA 0.188 4.306 4.120 -0.003 0.000 0.242 39 V C 1.413 177.393 176.094 -0.190 0.000 1.038 39 V CA 1.924 64.166 62.300 -0.096 0.000 1.002 39 V CB -0.462 31.325 31.823 -0.060 0.000 0.641 39 V HN 0.418 nan 8.190 nan 0.000 0.449 40 Y N -0.921 119.450 120.300 0.117 0.000 2.420 40 Y HA 0.702 5.250 4.550 -0.004 0.000 0.334 40 Y C 0.063 175.982 175.900 0.032 0.000 1.094 40 Y CA -0.438 57.695 58.100 0.055 0.000 1.126 40 Y CB 1.470 39.917 38.460 -0.022 0.000 1.217 40 Y HN 0.124 nan 8.280 nan 0.000 0.462 41 A N 3.567 126.501 122.820 0.190 0.000 2.357 41 A HA 0.553 4.871 4.320 -0.003 0.000 0.295 41 A C -1.413 176.213 177.584 0.071 0.000 1.121 41 A CA -0.602 51.494 52.037 0.098 0.000 0.742 41 A CB 0.674 19.710 19.000 0.060 0.000 1.181 41 A HN 0.674 nan 8.150 nan 0.000 0.454 42 L N 1.545 122.790 121.223 0.037 0.000 2.476 42 L HA 0.600 4.938 4.340 -0.003 0.000 0.255 42 L C 0.414 177.277 176.870 -0.012 0.000 1.218 42 L CA 0.599 55.438 54.840 -0.001 0.000 0.819 42 L CB 0.580 42.627 42.059 -0.020 0.000 1.119 42 L HN 0.696 nan 8.230 nan 0.000 0.485 43 K N 2.271 122.648 120.400 -0.039 0.000 2.618 43 K HA 0.307 4.625 4.320 -0.003 0.000 0.322 43 K C -2.091 174.441 176.600 -0.114 0.000 1.267 43 K CA -0.459 55.790 56.287 -0.063 0.000 1.083 43 K CB 0.729 33.196 32.500 -0.054 0.000 1.386 43 K HN 0.388 nan 8.250 nan 0.000 0.509 44 V N 4.981 124.831 119.914 -0.107 0.000 2.498 44 V HA 0.386 4.504 4.120 -0.003 0.000 0.279 44 V C -0.052 175.937 176.094 -0.175 0.000 1.048 44 V CA -0.529 61.692 62.300 -0.132 0.000 0.967 44 V CB 0.894 32.666 31.823 -0.085 0.000 0.988 44 V HN 0.501 nan 8.190 nan 0.000 0.473 45 I N 3.975 124.384 120.570 -0.269 0.000 2.420 45 I HA 0.323 4.491 4.170 -0.003 0.000 0.282 45 I C -0.171 175.845 176.117 -0.168 0.000 1.019 45 I CA -0.410 60.718 61.300 -0.287 0.000 1.130 45 I CB 1.442 39.084 38.000 -0.597 0.000 1.262 45 I HN 0.505 nan 8.210 nan 0.000 0.454 46 D N 5.948 126.296 120.400 -0.086 0.000 2.393 46 D HA 0.135 4.773 4.640 -0.003 0.000 0.232 46 D C 1.038 177.335 176.300 -0.006 0.000 1.192 46 D CA -0.007 53.971 54.000 -0.036 0.000 0.882 46 D CB 1.278 42.061 40.800 -0.027 0.000 1.038 46 D HN 0.287 nan 8.370 nan 0.000 0.499 47 V N 4.326 124.256 119.914 0.027 0.000 2.867 47 V HA -0.203 3.915 4.120 -0.003 0.000 0.260 47 V C 2.236 178.349 176.094 0.032 0.000 1.099 47 V CA 0.742 63.074 62.300 0.054 0.000 1.122 47 V CB -0.454 31.421 31.823 0.088 0.000 0.708 47 V HN 0.512 nan 8.190 nan 0.000 0.490 48 L N -0.361 120.873 121.223 0.019 0.000 2.093 48 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 48 L C 2.347 179.223 176.870 0.010 0.000 1.085 48 L CA 1.897 56.744 54.840 0.013 0.000 0.755 48 L CB -0.428 41.636 42.059 0.007 0.000 0.904 48 L HN 0.256 nan 8.230 nan 0.000 0.435 49 K N -0.923 119.481 120.400 0.006 0.000 1.995 49 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 49 K C 0.605 177.210 176.600 0.008 0.000 1.041 49 K CA 1.105 57.394 56.287 0.004 0.000 0.942 49 K CB -0.138 32.360 32.500 -0.003 0.000 0.731 49 K HN 0.117 nan 8.250 nan 0.000 0.439 50 N N 1.192 119.899 118.700 0.012 0.000 2.936 50 N HA 0.150 4.888 4.740 -0.003 0.000 0.243 50 N C -2.365 173.166 175.510 0.035 0.000 1.149 50 N CA -1.815 51.247 53.050 0.019 0.000 0.914 50 N CB 1.220 39.717 38.487 0.015 0.000 1.179 50 N HN -0.173 nan 8.380 nan 0.000 0.502 51 P HA -0.184 nan 4.420 nan 0.000 0.212 51 P C -0.186 177.140 177.300 0.044 0.000 1.178 51 P CA 0.962 64.086 63.100 0.039 0.000 0.915 51 P CB 0.039 31.755 31.700 0.026 0.000 0.788 52 Q N -0.209 119.611 119.800 0.033 0.000 2.348 52 Q HA -0.049 4.289 4.340 -0.003 0.000 0.331 52 Q C -0.177 175.851 176.000 0.046 0.000 1.099 52 Q CA 0.842 56.664 55.803 0.032 0.000 1.021 52 Q CB -0.309 28.444 28.738 0.025 0.000 1.166 52 Q HN 0.029 nan 8.270 nan 0.000 0.393 53 L N 2.509 123.757 121.223 0.042 0.000 2.657 53 L HA 0.656 4.994 4.340 -0.003 0.000 0.240 53 L C 0.570 177.469 176.870 0.047 0.000 1.151 53 L CA -0.154 54.719 54.840 0.055 0.000 0.831 53 L CB 0.486 42.561 42.059 0.027 0.000 1.539 53 L HN 0.882 nan 8.230 nan 0.000 0.511 54 A N -0.332 122.519 122.820 0.052 0.000 3.699 54 A HA 0.226 4.544 4.320 -0.003 0.000 0.167 54 A C 0.889 178.489 177.584 0.028 0.000 1.780 54 A CA 0.293 52.356 52.037 0.043 0.000 1.483 54 A CB 0.108 19.141 19.000 0.055 0.000 1.720 54 A HN 0.776 nan 8.150 nan 0.000 0.671 55 E N -2.130 118.087 120.200 0.027 0.000 2.665 55 E HA 0.130 4.478 4.350 -0.003 0.000 0.225 55 E C -0.023 176.589 176.600 0.020 0.000 0.922 55 E CA 0.300 56.711 56.400 0.019 0.000 1.242 55 E CB 0.523 30.233 29.700 0.018 0.000 1.197 55 E HN 0.589 nan 8.360 nan 0.000 0.581 56 E N 0.441 120.658 120.200 0.029 0.000 2.641 56 E HA 0.146 4.494 4.350 -0.003 0.000 0.224 56 E C -0.976 175.648 176.600 0.040 0.000 0.951 56 E CA -0.181 56.239 56.400 0.033 0.000 1.102 56 E CB 0.888 30.613 29.700 0.041 0.000 1.091 56 E HN 0.037 nan 8.360 nan 0.000 0.507 57 D N 2.276 122.699 120.400 0.039 0.000 2.225 57 D HA 0.242 4.880 4.640 -0.003 0.000 0.248 57 D C -0.119 176.157 176.300 -0.040 0.000 1.096 57 D CA -0.095 53.927 54.000 0.037 0.000 0.863 57 D CB 1.111 41.967 40.800 0.093 0.000 1.156 57 D HN 0.032 nan 8.370 nan 0.000 0.450 58 K N 0.511 120.845 120.400 -0.110 0.000 2.536 58 K HA 0.694 5.012 4.320 -0.003 0.000 0.269 58 K C -1.223 175.171 176.600 -0.344 0.000 0.965 58 K CA -0.872 55.313 56.287 -0.169 0.000 0.860 58 K CB 1.648 34.095 32.500 -0.088 0.000 1.423 58 K HN 0.233 nan 8.250 nan 0.000 0.438 59 I N 2.975 123.340 120.570 -0.343 0.000 2.447 59 I HA 0.323 4.491 4.170 -0.003 0.000 0.287 59 I C -0.658 175.347 176.117 -0.186 0.000 1.023 59 I CA -0.918 60.136 61.300 -0.409 0.000 1.083 59 I CB 1.446 39.148 38.000 -0.497 0.000 1.245 59 I HN 0.412 nan 8.210 nan 0.000 0.434 60 L N 4.391 125.541 121.223 -0.122 0.000 2.365 60 L HA 0.751 5.089 4.340 -0.003 0.000 0.267 60 L C 0.616 177.459 176.870 -0.045 0.000 1.033 60 L CA -0.937 53.864 54.840 -0.065 0.000 0.802 60 L CB 1.343 43.378 42.059 -0.040 0.000 1.267 60 L HN 0.619 nan 8.230 nan 0.000 0.457 61 A N 0.029 122.830 122.820 -0.031 0.000 2.425 61 A HA 0.236 4.554 4.320 -0.003 0.000 0.249 61 A C 1.103 178.677 177.584 -0.017 0.000 1.084 61 A CA -0.141 51.883 52.037 -0.022 0.000 0.781 61 A CB 0.411 19.400 19.000 -0.019 0.000 1.019 61 A HN 0.851 nan 8.150 nan 0.000 0.490 62 T N 3.225 117.771 114.554 -0.013 0.000 2.699 62 T HA -0.094 4.255 4.350 -0.003 0.000 0.268 62 T C -0.524 174.162 174.700 -0.024 0.000 1.036 62 T CA 2.257 64.347 62.100 -0.016 0.000 1.147 62 T CB -0.819 68.040 68.868 -0.015 0.000 0.862 62 T HN 0.727 nan 8.240 nan 0.000 0.446 63 P HA -0.057 nan 4.420 nan 0.000 0.221 63 P C 1.482 178.769 177.300 -0.021 0.000 1.150 63 P CA 1.305 64.392 63.100 -0.022 0.000 0.800 63 P CB -0.468 31.221 31.700 -0.018 0.000 0.787 64 T N -4.073 110.470 114.554 -0.018 0.000 3.160 64 T HA 0.100 4.448 4.350 -0.003 0.000 0.257 64 T C 1.321 176.011 174.700 -0.016 0.000 1.147 64 T CA 0.384 62.475 62.100 -0.015 0.000 1.064 64 T CB -0.396 68.465 68.868 -0.012 0.000 0.949 64 T HN -0.074 nan 8.240 nan 0.000 0.526 65 L N -0.799 120.409 121.223 -0.024 0.000 2.860 65 L HA 0.609 4.947 4.340 -0.003 0.000 0.251 65 L C 2.516 179.353 176.870 -0.054 0.000 1.041 65 L CA 0.751 55.572 54.840 -0.031 0.000 0.985 65 L CB -0.624 41.421 42.059 -0.023 0.000 1.656 65 L HN 0.186 nan 8.230 nan 0.000 0.526 66 A N -0.108 122.677 122.820 -0.057 0.000 1.972 66 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 66 A C 2.156 179.695 177.584 -0.074 0.000 1.169 66 A CA 1.782 53.771 52.037 -0.080 0.000 0.635 66 A CB -0.379 18.579 19.000 -0.069 0.000 0.810 66 A HN 0.333 nan 8.150 nan 0.000 0.446 67 K N -0.330 120.040 120.400 -0.050 0.000 2.089 67 K HA -0.147 4.171 4.320 -0.003 0.000 0.210 67 K C 1.143 177.720 176.600 -0.040 0.000 1.048 67 K CA 1.736 58.001 56.287 -0.038 0.000 0.926 67 K CB -0.453 32.033 32.500 -0.024 0.000 0.714 67 K HN 0.550 nan 8.250 nan 0.000 0.448 68 V N -0.135 119.752 119.914 -0.045 0.000 3.164 68 V HA 0.313 4.431 4.120 -0.003 0.000 0.388 68 V C -0.107 175.946 176.094 -0.068 0.000 1.279 68 V CA -0.235 62.041 62.300 -0.040 0.000 1.426 68 V CB -0.902 30.902 31.823 -0.032 0.000 1.330 68 V HN 0.046 nan 8.190 nan 0.000 0.511 69 L N 0.228 121.392 121.223 -0.099 0.000 2.333 69 L HA 0.633 4.971 4.340 -0.003 0.000 0.263 69 L C -2.565 174.206 176.870 -0.165 0.000 1.014 69 L CA -2.330 52.397 54.840 -0.188 0.000 0.820 69 L CB 2.868 44.763 42.059 -0.274 0.000 1.352 69 L HN 0.032 nan 8.230 nan 0.000 0.421 70 P HA 0.020 nan 4.420 nan 0.000 0.261 70 P C -2.098 175.121 177.300 -0.134 0.000 1.183 70 P CA -0.663 62.340 63.100 -0.162 0.000 0.761 70 P CB 0.216 31.605 31.700 -0.519 0.000 0.785 71 P HA -0.214 nan 4.420 nan 0.000 0.220 71 P C -1.019 176.256 177.300 -0.041 0.000 1.155 71 P CA 2.436 65.520 63.100 -0.026 0.000 0.880 71 P CB -1.422 30.287 31.700 0.015 0.000 0.790 72 P HA -0.062 nan 4.420 nan 0.000 0.218 72 P C 1.589 178.829 177.300 -0.100 0.000 1.152 72 P CA 1.134 64.214 63.100 -0.034 0.000 0.826 72 P CB -0.354 31.362 31.700 0.026 0.000 0.790 73 V N 1.260 121.057 119.914 -0.194 0.000 2.295 73 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 73 V C 2.830 178.817 176.094 -0.178 0.000 1.049 73 V CA 1.943 64.091 62.300 -0.253 0.000 1.024 73 V CB -1.158 30.399 31.823 -0.443 0.000 0.648 73 V HN 0.068 nan 8.190 nan 0.000 0.447 74 R N -0.463 119.945 120.500 -0.154 0.000 2.120 74 R HA -0.158 4.180 4.340 -0.003 0.000 0.234 74 R C 2.464 178.717 176.300 -0.077 0.000 1.123 74 R CA 1.391 57.425 56.100 -0.109 0.000 0.975 74 R CB -0.423 29.824 30.300 -0.089 0.000 0.866 74 R HN 0.491 nan 8.270 nan 0.000 0.446 75 R N 1.524 121.983 120.500 -0.068 0.000 2.113 75 R HA -0.178 4.160 4.340 -0.003 0.000 0.231 75 R C 2.151 178.422 176.300 -0.049 0.000 1.129 75 R CA 1.955 58.027 56.100 -0.047 0.000 0.915 75 R CB -0.462 29.816 30.300 -0.037 0.000 0.837 75 R HN 0.133 nan 8.270 nan 0.000 0.430 76 I N 1.240 121.775 120.570 -0.058 0.000 2.145 76 I HA -0.351 3.817 4.170 -0.003 0.000 0.244 76 I C 2.485 178.569 176.117 -0.055 0.000 1.075 76 I CA 1.209 62.476 61.300 -0.055 0.000 1.332 76 I CB -0.498 37.463 38.000 -0.066 0.000 1.033 76 I HN 0.322 nan 8.210 nan 0.000 0.410 77 I N 1.242 121.770 120.570 -0.070 0.000 2.151 77 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 77 I C 2.759 178.849 176.117 -0.044 0.000 1.080 77 I CA 2.141 63.403 61.300 -0.062 0.000 1.339 77 I CB -2.032 35.921 38.000 -0.078 0.000 1.039 77 I HN 0.285 nan 8.210 nan 0.000 0.409 78 G N 0.021 108.796 108.800 -0.043 0.000 2.432 78 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.219 78 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.219 78 G C 1.401 176.286 174.900 -0.026 0.000 1.135 78 G CA 1.104 46.185 45.100 -0.032 0.000 0.767 78 G HN 0.374 nan 8.290 nan 0.000 0.550 79 D N 0.266 120.649 120.400 -0.028 0.000 2.084 79 D HA -0.043 4.595 4.640 -0.003 0.000 0.196 79 D C 2.611 178.898 176.300 -0.021 0.000 0.985 79 D CA 0.565 54.551 54.000 -0.023 0.000 0.826 79 D CB -0.230 40.555 40.800 -0.024 0.000 0.978 79 D HN 0.258 nan 8.370 nan 0.000 0.456 80 L N 0.018 121.226 121.223 -0.024 0.000 2.081 80 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 80 L C 2.437 179.298 176.870 -0.015 0.000 1.080 80 L CA 1.096 55.923 54.840 -0.020 0.000 0.754 80 L CB -0.340 41.704 42.059 -0.025 0.000 0.893 80 L HN 0.069 nan 8.230 nan 0.000 0.433 81 S N -0.401 115.289 115.700 -0.016 0.000 2.356 81 S HA -0.036 4.432 4.470 -0.003 0.000 0.219 81 S C 1.624 176.218 174.600 -0.011 0.000 1.036 81 S CA 0.945 59.137 58.200 -0.012 0.000 0.965 81 S CB -0.171 63.020 63.200 -0.014 0.000 0.864 81 S HN 0.466 nan 8.310 nan 0.000 0.471 82 N N 0.837 119.530 118.700 -0.012 0.000 2.415 82 N HA 0.140 4.878 4.740 -0.003 0.000 0.176 82 N C 1.599 177.104 175.510 -0.009 0.000 1.042 82 N CA 0.420 53.464 53.050 -0.010 0.000 0.902 82 N CB 0.080 38.560 38.487 -0.011 0.000 0.986 82 N HN 0.336 nan 8.380 nan 0.000 0.447 83 R N 0.522 121.016 120.500 -0.010 0.000 2.103 83 R HA 0.147 4.485 4.340 -0.003 0.000 0.212 83 R C 1.356 177.651 176.300 -0.008 0.000 1.107 83 R CA 0.528 56.623 56.100 -0.009 0.000 1.025 83 R CB 0.210 30.504 30.300 -0.010 0.000 0.929 83 R HN 0.048 nan 8.270 nan 0.000 0.456 84 E N 0.766 120.960 120.200 -0.009 0.000 2.190 84 E HA -0.027 4.321 4.350 -0.003 0.000 0.191 84 E C 0.187 176.783 176.600 -0.006 0.000 0.978 84 E CA 0.266 56.661 56.400 -0.008 0.000 0.839 84 E CB 0.129 29.823 29.700 -0.010 0.000 0.787 84 E HN -0.110 nan 8.360 nan 0.000 0.473 85 K N 0.208 120.604 120.400 -0.006 0.000 3.257 85 K HA -0.142 4.176 4.320 -0.003 0.000 0.270 85 K C 0.492 177.092 176.600 -0.001 0.000 0.984 85 K CA 0.705 56.990 56.287 -0.003 0.000 0.739 85 K CB -1.673 30.825 32.500 -0.003 0.000 1.351 85 K HN 0.173 nan 8.250 nan 0.000 0.463 86 V N -2.364 117.549 119.914 -0.001 0.000 3.477 86 V HA 0.408 4.526 4.120 -0.003 0.000 0.297 86 V C 0.228 176.327 176.094 0.007 0.000 1.433 86 V CA -0.130 62.171 62.300 0.001 0.000 1.052 86 V CB 0.507 32.328 31.823 -0.004 0.000 0.895 86 V HN 0.198 nan 8.190 nan 0.000 0.438 87 L N 1.071 122.299 121.223 0.009 0.000 2.296 87 L HA 0.590 4.928 4.340 -0.003 0.000 0.286 87 L C 0.873 177.760 176.870 0.029 0.000 1.023 87 L CA -0.274 54.578 54.840 0.021 0.000 0.812 87 L CB 1.510 43.575 42.059 0.011 0.000 1.223 87 L HN -0.063 nan 8.230 nan 0.000 0.421 88 I N 2.938 123.539 120.570 0.053 0.000 2.296 88 I HA 0.321 4.489 4.170 -0.003 0.000 0.242 88 I C 1.142 177.278 176.117 0.033 0.000 1.087 88 I CA 1.164 62.490 61.300 0.044 0.000 1.393 88 I CB -1.238 36.801 38.000 0.066 0.000 1.093 88 I HN 0.720 nan 8.210 nan 0.000 0.421 89 G N 0.119 108.958 108.800 0.065 0.000 2.348 89 G HA2 0.541 4.499 3.960 -0.003 0.000 0.296 89 G HA3 0.541 4.499 3.960 -0.003 0.000 0.296 89 G C -1.449 173.513 174.900 0.104 0.000 1.258 89 G CA -0.570 44.554 45.100 0.040 0.000 0.868 89 G HN 0.029 nan 8.290 nan 0.000 0.488 90 L N -0.961 120.301 121.223 0.065 0.000 2.251 90 L HA 0.878 5.216 4.340 -0.003 0.000 0.244 90 L C -1.359 175.562 176.870 0.085 0.000 1.095 90 L CA -0.880 54.036 54.840 0.127 0.000 0.910 90 L CB 2.625 44.719 42.059 0.058 0.000 1.516 90 L HN 0.642 nan 8.230 nan 0.000 0.429 91 D N 0.168 120.653 120.400 0.142 0.000 2.706 91 D HA 0.544 5.182 4.640 -0.003 0.000 0.225 91 D C -2.062 174.306 176.300 0.114 0.000 1.241 91 D CA -0.300 53.767 54.000 0.112 0.000 0.784 91 D CB 2.392 43.290 40.800 0.163 0.000 1.521 91 D HN 0.272 nan 8.370 nan 0.000 0.461 92 L N 3.777 125.059 121.223 0.098 0.000 2.372 92 L HA 0.617 4.955 4.340 -0.003 0.000 0.274 92 L C -1.609 175.360 176.870 0.164 0.000 0.988 92 L CA -0.316 54.593 54.840 0.115 0.000 0.833 92 L CB 1.062 43.166 42.059 0.075 0.000 1.236 92 L HN 0.509 nan 8.230 nan 0.000 0.410 93 L N 3.941 125.274 121.223 0.183 0.000 2.298 93 L HA 0.557 4.895 4.340 -0.003 0.000 0.268 93 L C -1.407 175.602 176.870 0.232 0.000 1.010 93 L CA -1.068 53.888 54.840 0.192 0.000 0.812 93 L CB 1.582 43.725 42.059 0.140 0.000 1.331 93 L HN 0.461 nan 8.230 nan 0.000 0.450 94 Y N 0.089 120.434 120.300 0.075 0.000 2.333 94 Y HA 0.208 4.755 4.550 -0.004 0.000 0.324 94 Y C 0.497 176.371 175.900 -0.044 0.000 1.033 94 Y CA -0.924 57.156 58.100 -0.033 0.000 1.224 94 Y CB 1.262 39.664 38.460 -0.096 0.000 1.120 94 Y HN 0.611 nan 8.280 nan 0.000 0.457 95 E N 2.626 122.952 120.200 0.209 0.000 2.495 95 E HA -0.130 4.218 4.350 -0.003 0.000 0.204 95 E C 0.004 176.688 176.600 0.139 0.000 1.163 95 E CA 0.358 56.841 56.400 0.138 0.000 0.922 95 E CB 0.297 30.035 29.700 0.065 0.000 0.918 95 E HN 0.508 nan 8.360 nan 0.000 0.537 96 E N 1.122 121.430 120.200 0.179 0.000 2.200 96 E HA 0.071 4.419 4.350 -0.003 0.000 0.283 96 E C 0.792 177.359 176.600 -0.056 0.000 1.015 96 E CA -0.255 56.145 56.400 -0.001 0.000 0.819 96 E CB 0.791 30.370 29.700 -0.202 0.000 1.081 96 E HN 0.223 nan 8.360 nan 0.000 0.397 97 I N 1.945 122.492 120.570 -0.038 0.000 3.883 97 I HA 0.288 4.456 4.170 -0.003 0.000 0.326 97 I C 1.144 177.228 176.117 -0.055 0.000 1.283 97 I CA 0.008 61.285 61.300 -0.037 0.000 1.161 97 I CB -0.310 37.679 38.000 -0.017 0.000 1.012 97 I HN 0.738 nan 8.210 nan 0.000 0.421 98 G N 2.689 111.442 108.800 -0.078 0.000 2.684 98 G HA2 -0.442 3.516 3.960 -0.003 0.000 0.332 98 G HA3 -0.442 3.516 3.960 -0.003 0.000 0.332 98 G C 0.161 175.030 174.900 -0.052 0.000 1.306 98 G CA 0.915 45.967 45.100 -0.080 0.000 1.002 98 G HN 0.858 nan 8.290 nan 0.000 0.545 99 D N -0.000 120.371 120.400 -0.048 0.000 4.465 99 D HA -0.087 4.551 4.640 -0.003 0.000 0.244 99 D C 0.104 176.387 176.300 -0.029 0.000 1.062 99 D CA 2.211 56.191 54.000 -0.034 0.000 1.227 99 D CB -1.041 39.743 40.800 -0.027 0.000 0.829 99 D HN 1.809 nan 8.370 nan 0.000 0.402 100 Q N -0.276 119.506 119.800 -0.029 0.000 2.667 100 Q HA -0.107 4.231 4.340 -0.003 0.000 0.210 100 Q C -0.991 174.994 176.000 -0.026 0.000 1.417 100 Q CA 0.850 56.638 55.803 -0.024 0.000 0.607 100 Q CB -0.857 27.870 28.738 -0.018 0.000 0.739 100 Q HN 0.885 nan 8.270 nan 0.000 0.315 101 A N 3.209 126.013 122.820 -0.027 0.000 2.425 101 A HA 0.517 4.835 4.320 -0.003 0.000 0.242 101 A C 0.128 177.700 177.584 -0.019 0.000 1.077 101 A CA 0.915 52.937 52.037 -0.026 0.000 0.781 101 A CB 1.057 20.042 19.000 -0.026 0.000 1.020 101 A HN 0.772 nan 8.150 nan 0.000 0.494 102 E N 0.000 120.190 120.200 -0.017 0.000 2.725 102 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 102 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 102 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440