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 2gya_1_R DATA FIRST_RESID 7 DATA SEQUENCE LLKVLRAPHV SEKASTAMEK SNTIVLKVAK DATKAEIKAA VQKLFEVEVE DATA SEQUENCE VVNTLVVKGK VKRHGQRIGR RSDWKKAYVT LKEGQNLDFV GG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.843 176.870 -0.046 0.000 1.165 7 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 7 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 8 L N 1.745 122.941 121.223 -0.046 0.000 2.512 8 L HA 0.351 4.691 4.340 -0.000 0.000 0.247 8 L C -0.087 176.761 176.870 -0.038 0.000 1.204 8 L CA -0.023 54.786 54.840 -0.051 0.000 1.153 8 L CB -0.137 41.890 42.059 -0.052 0.000 1.415 8 L HN 0.533 nan 8.230 nan 0.000 0.406 9 K N 0.001 120.382 120.400 -0.031 0.000 2.556 9 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 9 K C -0.232 176.355 176.600 -0.022 0.000 1.423 9 K CA 0.231 56.503 56.287 -0.024 0.000 1.010 9 K CB 1.309 33.799 32.500 -0.017 0.000 1.409 9 K HN 0.079 nan 8.250 nan 0.000 0.538 10 V N 3.070 122.975 119.914 -0.016 0.000 2.462 10 V HA 0.614 4.734 4.120 -0.000 0.000 0.288 10 V C -1.566 174.530 176.094 0.002 0.000 1.020 10 V CA -0.832 61.463 62.300 -0.008 0.000 0.857 10 V CB 1.291 33.116 31.823 0.003 0.000 1.013 10 V HN 0.220 nan 8.190 nan 0.000 0.431 11 L N 3.884 125.105 121.223 -0.004 0.000 3.055 11 L HA 0.775 5.115 4.340 -0.000 0.000 0.260 11 L C -0.847 176.020 176.870 -0.004 0.000 0.986 11 L CA -0.392 54.457 54.840 0.015 0.000 1.009 11 L CB 1.579 43.654 42.059 0.028 0.000 1.508 11 L HN 0.307 nan 8.230 nan 0.000 0.407 12 R N 1.218 121.728 120.500 0.016 0.000 2.719 12 R HA 0.848 5.188 4.340 -0.000 0.000 0.102 12 R C -0.448 175.874 176.300 0.035 0.000 1.083 12 R CA 0.162 56.260 56.100 -0.004 0.000 0.894 12 R CB -0.451 29.832 30.300 -0.029 0.000 0.769 12 R HN 0.911 nan 8.270 nan 0.000 0.373 13 A N 2.630 125.485 122.820 0.058 0.000 2.309 13 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 13 A C -1.910 175.737 177.584 0.106 0.000 1.165 13 A CA -1.346 50.733 52.037 0.069 0.000 0.821 13 A CB 0.704 19.742 19.000 0.064 0.000 1.102 13 A HN 0.138 nan 8.150 nan 0.000 0.500 14 P HA -0.155 nan 4.420 nan 0.000 0.216 14 P C 0.281 177.801 177.300 0.366 0.000 1.154 14 P CA 2.485 65.754 63.100 0.281 0.000 0.865 14 P CB 0.001 31.918 31.700 0.361 0.000 0.789 15 H N -6.376 112.696 119.070 0.004 0.000 2.939 15 H HA 0.328 4.884 4.556 -0.000 0.000 0.247 15 H C -1.009 174.325 175.328 0.010 0.000 1.515 15 H CA -0.619 55.416 56.048 -0.020 0.000 1.181 15 H CB -0.485 29.233 29.762 -0.073 0.000 1.833 15 H HN -0.284 nan 8.280 nan 0.000 0.677 16 V N -0.384 119.525 119.914 -0.008 0.000 3.119 16 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 16 V C 0.921 177.016 176.094 0.001 0.000 1.304 16 V CA -0.240 62.027 62.300 -0.055 0.000 1.057 16 V CB 1.141 32.975 31.823 0.018 0.000 1.150 16 V HN 0.892 nan 8.190 nan 0.000 0.474 17 S N -0.207 115.498 115.700 0.008 0.000 2.375 17 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 17 S C 0.057 174.695 174.600 0.063 0.000 1.319 17 S CA -0.270 57.950 58.200 0.032 0.000 0.983 17 S CB -0.202 63.008 63.200 0.016 0.000 0.889 17 S HN 0.724 nan 8.310 nan 0.000 0.489 18 E N 2.083 122.311 120.200 0.047 0.000 2.608 18 E HA -0.006 4.344 4.350 -0.000 0.000 0.259 18 E C 0.744 177.378 176.600 0.056 0.000 0.951 18 E CA 0.606 57.035 56.400 0.047 0.000 0.945 18 E CB 0.298 30.017 29.700 0.031 0.000 0.916 18 E HN 0.681 nan 8.360 nan 0.000 0.477 19 K N 1.520 121.960 120.400 0.066 0.000 3.842 19 K HA -0.153 4.167 4.320 -0.000 0.000 0.448 19 K C 0.431 177.106 176.600 0.125 0.000 0.380 19 K CA 0.746 57.085 56.287 0.087 0.000 1.969 19 K CB -1.520 31.032 32.500 0.087 0.000 0.493 19 K HN 0.349 nan 8.250 nan 0.000 0.455 20 A N 1.321 124.215 122.820 0.122 0.000 2.411 20 A HA 0.316 4.636 4.320 -0.000 0.000 0.251 20 A C 1.262 178.883 177.584 0.062 0.000 1.317 20 A CA 0.910 53.001 52.037 0.089 0.000 0.904 20 A CB -0.152 18.912 19.000 0.106 0.000 0.993 20 A HN 0.602 nan 8.150 nan 0.000 0.504 21 S N -2.886 112.855 115.700 0.069 0.000 2.830 21 S HA -0.045 4.425 4.470 -0.000 0.000 0.249 21 S C 1.754 176.359 174.600 0.009 0.000 1.084 21 S CA 1.020 59.246 58.200 0.044 0.000 0.852 21 S CB -0.667 62.581 63.200 0.079 0.000 0.802 21 S HN 0.299 nan 8.310 nan 0.000 0.481 22 T N 2.347 116.918 114.554 0.027 0.000 2.849 22 T HA 0.241 4.591 4.350 -0.000 0.000 0.270 22 T C 0.720 175.426 174.700 0.010 0.000 1.066 22 T CA 1.176 63.287 62.100 0.018 0.000 1.130 22 T CB -0.874 68.010 68.868 0.027 0.000 0.864 22 T HN 0.686 nan 8.240 nan 0.000 0.481 23 A N -0.078 122.753 122.820 0.018 0.000 2.264 23 A HA 0.684 5.004 4.320 -0.000 0.000 0.304 23 A C 1.112 178.653 177.584 -0.071 0.000 1.100 23 A CA -0.100 51.944 52.037 0.011 0.000 0.839 23 A CB 0.265 19.328 19.000 0.105 0.000 1.121 23 A HN 0.594 nan 8.150 nan 0.000 0.496 24 M N -1.601 117.943 119.600 -0.093 0.000 2.909 24 M HA -0.331 4.149 4.480 -0.000 0.000 0.182 24 M C 1.449 177.675 176.300 -0.122 0.000 0.642 24 M CA 1.788 56.995 55.300 -0.155 0.000 0.695 24 M CB -1.976 30.464 32.600 -0.267 0.000 2.505 24 M HN 1.029 nan 8.290 nan 0.000 0.282 25 E N 1.499 121.651 120.200 -0.079 0.000 2.021 25 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 25 E C 1.486 178.054 176.600 -0.052 0.000 1.015 25 E CA 2.046 58.413 56.400 -0.056 0.000 0.824 25 E CB -0.065 29.617 29.700 -0.031 0.000 0.762 25 E HN 0.625 nan 8.360 nan 0.000 0.454 26 K N -0.390 119.984 120.400 -0.044 0.000 2.603 26 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 26 K C -0.182 176.396 176.600 -0.038 0.000 1.500 26 K CA 0.181 56.446 56.287 -0.038 0.000 1.059 26 K CB 1.201 33.686 32.500 -0.025 0.000 1.416 26 K HN -0.072 nan 8.250 nan 0.000 0.562 27 S N 2.469 118.148 115.700 -0.034 0.000 2.531 27 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 27 S C -0.301 174.274 174.600 -0.041 0.000 1.305 27 S CA -0.432 57.751 58.200 -0.029 0.000 1.058 27 S CB 0.234 63.424 63.200 -0.017 0.000 0.899 27 S HN 0.157 nan 8.310 nan 0.000 0.493 28 N N 3.117 121.794 118.700 -0.038 0.000 2.410 28 N HA 0.186 4.926 4.740 -0.000 0.000 0.281 28 N C -0.614 174.870 175.510 -0.044 0.000 1.241 28 N CA 0.380 53.400 53.050 -0.050 0.000 0.998 28 N CB 0.156 38.620 38.487 -0.038 0.000 1.376 28 N HN 0.432 nan 8.380 nan 0.000 0.490 29 T N 0.978 115.492 114.554 -0.066 0.000 2.957 29 T HA 0.475 4.825 4.350 -0.000 0.000 0.336 29 T C -0.794 173.826 174.700 -0.134 0.000 1.462 29 T CA -0.544 61.529 62.100 -0.045 0.000 1.073 29 T CB 1.278 70.170 68.868 0.040 0.000 1.319 29 T HN 0.087 nan 8.240 nan 0.000 0.485 30 I N 1.634 122.098 120.570 -0.177 0.000 2.686 30 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 30 I C -0.701 175.160 176.117 -0.427 0.000 1.114 30 I CA -1.153 59.953 61.300 -0.324 0.000 1.038 30 I CB 2.316 40.081 38.000 -0.392 0.000 1.238 30 I HN 0.309 nan 8.210 nan 0.000 0.420 31 V N 6.229 125.830 119.914 -0.521 0.000 2.713 31 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 31 V C -0.332 175.601 176.094 -0.267 0.000 1.052 31 V CA -0.672 61.264 62.300 -0.606 0.000 0.967 31 V CB 2.136 33.620 31.823 -0.565 0.000 1.019 31 V HN 0.561 nan 8.190 nan 0.000 0.459 32 L N 2.536 123.667 121.223 -0.153 0.000 2.830 32 L HA 0.359 4.699 4.340 -0.000 0.000 0.259 32 L C -0.989 175.908 176.870 0.045 0.000 0.926 32 L CA -0.611 54.235 54.840 0.009 0.000 0.993 32 L CB 1.745 43.841 42.059 0.062 0.000 1.589 32 L HN 0.598 nan 8.230 nan 0.000 0.460 33 K N 4.020 124.470 120.400 0.083 0.000 2.349 33 K HA 0.452 4.772 4.320 -0.000 0.000 0.289 33 K C -0.429 176.216 176.600 0.076 0.000 1.064 33 K CA -0.310 56.038 56.287 0.103 0.000 0.947 33 K CB 1.189 33.767 32.500 0.130 0.000 1.007 33 K HN 0.384 nan 8.250 nan 0.000 0.478 34 V N -0.190 119.772 119.914 0.079 0.000 2.769 34 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 34 V C 0.173 176.295 176.094 0.047 0.000 1.058 34 V CA -1.248 61.085 62.300 0.056 0.000 0.952 34 V CB 1.530 33.390 31.823 0.062 0.000 1.019 34 V HN 0.789 nan 8.190 nan 0.000 0.445 35 A N 3.651 126.482 122.820 0.018 0.000 2.507 35 A HA 0.329 4.649 4.320 -0.000 0.000 0.235 35 A C 1.457 179.062 177.584 0.035 0.000 1.070 35 A CA 0.340 52.380 52.037 0.006 0.000 0.768 35 A CB 0.187 19.180 19.000 -0.010 0.000 1.011 35 A HN 1.164 nan 8.150 nan 0.000 0.502 36 K N 1.654 122.079 120.400 0.042 0.000 2.057 36 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 36 K C 0.939 177.563 176.600 0.040 0.000 1.050 36 K CA 1.984 58.304 56.287 0.056 0.000 0.935 36 K CB -0.781 31.760 32.500 0.068 0.000 0.715 36 K HN 0.817 nan 8.250 nan 0.000 0.439 37 D N 1.687 122.102 120.400 0.026 0.000 2.218 37 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 37 D C 0.372 176.684 176.300 0.021 0.000 0.976 37 D CA 0.729 54.742 54.000 0.020 0.000 0.853 37 D CB -0.412 40.394 40.800 0.011 0.000 0.939 37 D HN 0.261 nan 8.370 nan 0.000 0.481 38 A N 1.222 124.056 122.820 0.022 0.000 2.526 38 A HA 0.175 4.495 4.320 -0.000 0.000 0.267 38 A C 0.977 178.578 177.584 0.029 0.000 1.095 38 A CA 0.447 52.498 52.037 0.024 0.000 0.775 38 A CB -0.176 18.841 19.000 0.028 0.000 1.036 38 A HN 0.277 nan 8.150 nan 0.000 0.510 39 T N 1.609 116.179 114.554 0.025 0.000 5.079 39 T HA 0.173 4.523 4.350 -0.000 0.000 0.289 39 T C 1.251 175.968 174.700 0.029 0.000 0.923 39 T CA 1.135 63.250 62.100 0.026 0.000 1.458 39 T CB 0.028 68.909 68.868 0.021 0.000 1.841 39 T HN 0.544 nan 8.240 nan 0.000 0.357 40 K N -0.118 120.298 120.400 0.026 0.000 2.412 40 K HA 0.562 4.882 4.320 -0.000 0.000 0.202 40 K C 1.807 178.422 176.600 0.025 0.000 1.102 40 K CA 0.589 56.893 56.287 0.028 0.000 1.027 40 K CB -0.261 32.254 32.500 0.025 0.000 0.931 40 K HN 0.401 nan 8.250 nan 0.000 0.557 41 A N 1.996 124.829 122.820 0.022 0.000 1.851 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 41 A C 1.420 179.018 177.584 0.022 0.000 1.195 41 A CA 1.722 53.770 52.037 0.019 0.000 0.622 41 A CB -0.470 18.539 19.000 0.015 0.000 0.831 41 A HN 0.365 nan 8.150 nan 0.000 0.444 42 E N -1.151 119.062 120.200 0.023 0.000 3.655 42 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 42 E C 0.337 176.958 176.600 0.035 0.000 1.425 42 E CA -0.228 56.187 56.400 0.025 0.000 1.341 42 E CB -0.086 29.626 29.700 0.021 0.000 1.349 42 E HN 0.564 nan 8.360 nan 0.000 0.775 43 I N -0.496 120.100 120.570 0.043 0.000 6.133 43 I HA -0.308 3.862 4.170 -0.000 0.000 0.126 43 I C 0.263 176.415 176.117 0.057 0.000 1.819 43 I CA 1.830 63.164 61.300 0.057 0.000 2.061 43 I CB -2.586 35.446 38.000 0.054 0.000 3.437 43 I HN 0.946 nan 8.210 nan 0.000 0.177 44 K N -0.496 119.936 120.400 0.054 0.000 3.315 44 K HA 0.651 4.971 4.320 -0.000 0.000 0.118 44 K C -0.306 176.320 176.600 0.043 0.000 0.918 44 K CA 0.223 56.540 56.287 0.049 0.000 0.998 44 K CB -0.063 32.460 32.500 0.038 0.000 0.629 44 K HN 1.091 nan 8.250 nan 0.000 0.354 45 A N 0.321 123.168 122.820 0.046 0.000 2.449 45 A HA 0.628 4.948 4.320 -0.000 0.000 0.304 45 A C 0.284 177.886 177.584 0.030 0.000 1.004 45 A CA -0.160 51.897 52.037 0.033 0.000 0.871 45 A CB 0.185 19.198 19.000 0.023 0.000 1.092 45 A HN 1.590 nan 8.150 nan 0.000 0.364 46 A N -0.196 122.635 122.820 0.018 0.000 3.462 46 A HA 0.387 4.707 4.320 -0.000 0.000 0.231 46 A C 0.843 178.435 177.584 0.013 0.000 1.281 46 A CA 1.100 53.136 52.037 -0.003 0.000 1.268 46 A CB -2.575 16.428 19.000 0.004 0.000 1.111 46 A HN 2.846 nan 8.150 nan 0.000 0.881 47 V N -5.298 114.654 119.914 0.063 0.000 3.155 47 V HA 0.693 4.813 4.120 -0.000 0.000 0.272 47 V C 0.440 176.634 176.094 0.166 0.000 1.639 47 V CA 0.572 62.991 62.300 0.199 0.000 1.006 47 V CB 0.983 32.952 31.823 0.243 0.000 1.244 47 V HN 2.019 nan 8.190 nan 0.000 0.458 48 Q N 0.274 120.212 119.800 0.231 0.000 2.258 48 Q HA -0.310 4.030 4.340 -0.000 0.000 0.167 48 Q C 0.907 176.966 176.000 0.099 0.000 0.586 48 Q CA 2.127 58.015 55.803 0.141 0.000 1.398 48 Q CB -0.794 27.999 28.738 0.090 0.000 1.415 48 Q HN 0.912 nan 8.270 nan 0.000 0.903 49 K N 0.438 120.884 120.400 0.077 0.000 2.273 49 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 49 K C 1.968 178.572 176.600 0.006 0.000 1.072 49 K CA 0.994 57.301 56.287 0.032 0.000 0.953 49 K CB -0.157 32.349 32.500 0.012 0.000 1.043 49 K HN 0.347 nan 8.250 nan 0.000 0.477 50 L N 0.361 121.554 121.223 -0.050 0.000 2.049 50 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 50 L C 0.689 177.497 176.870 -0.104 0.000 1.074 50 L CA 0.382 55.133 54.840 -0.149 0.000 0.749 50 L CB -0.380 41.483 42.059 -0.326 0.000 0.907 50 L HN -0.080 nan 8.230 nan 0.000 0.439 51 F N 1.085 121.073 119.950 0.064 0.000 2.529 51 F HA 0.037 4.564 4.527 -0.000 0.000 0.365 51 F C 1.035 176.874 175.800 0.065 0.000 1.102 51 F CA -0.464 57.589 58.000 0.089 0.000 1.271 51 F CB 0.042 39.078 39.000 0.060 0.000 1.120 51 F HN -0.074 nan 8.300 nan 0.000 0.579 52 E N 2.968 123.339 120.200 0.285 0.000 2.323 52 E HA 0.351 4.701 4.350 -0.000 0.000 0.313 52 E C -0.798 175.881 176.600 0.132 0.000 1.236 52 E CA 0.092 56.591 56.400 0.164 0.000 1.333 52 E CB -0.160 29.625 29.700 0.142 0.000 1.138 52 E HN 0.467 nan 8.360 nan 0.000 0.492 53 V N 1.411 121.400 119.914 0.124 0.000 3.285 53 V HA 0.373 4.493 4.120 -0.000 0.000 0.293 53 V C -1.854 174.280 176.094 0.067 0.000 1.563 53 V CA -0.898 61.447 62.300 0.075 0.000 1.058 53 V CB 2.198 34.047 31.823 0.044 0.000 1.142 53 V HN 0.391 nan 8.190 nan 0.000 0.470 54 E N 0.849 121.073 120.200 0.040 0.000 2.218 54 E HA 0.634 4.984 4.350 -0.000 0.000 0.263 54 E C -1.178 175.435 176.600 0.022 0.000 0.879 54 E CA -0.558 55.863 56.400 0.035 0.000 0.762 54 E CB 2.027 31.743 29.700 0.027 0.000 1.166 54 E HN 0.891 nan 8.360 nan 0.000 0.415 55 V N 1.411 121.342 119.914 0.027 0.000 2.716 55 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 55 V C 0.474 176.579 176.094 0.017 0.000 1.053 55 V CA -0.247 62.063 62.300 0.017 0.000 0.984 55 V CB 1.737 33.574 31.823 0.023 0.000 1.021 55 V HN 0.963 nan 8.190 nan 0.000 0.467 56 E N 2.404 122.611 120.200 0.012 0.000 2.587 56 E HA 0.234 4.584 4.350 -0.000 0.000 0.260 56 E C 0.293 176.903 176.600 0.016 0.000 0.928 56 E CA 0.459 56.867 56.400 0.013 0.000 1.084 56 E CB 1.114 30.819 29.700 0.008 0.000 2.100 56 E HN 0.909 nan 8.360 nan 0.000 0.551 57 V N 1.317 121.240 119.914 0.015 0.000 2.740 57 V HA 0.337 4.457 4.120 -0.000 0.000 0.303 57 V C -0.047 176.064 176.094 0.028 0.000 1.054 57 V CA -0.552 61.759 62.300 0.019 0.000 1.106 57 V CB 1.119 32.951 31.823 0.015 0.000 0.957 57 V HN 0.146 nan 8.190 nan 0.000 0.486 58 V N 3.979 123.912 119.914 0.032 0.000 2.709 58 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 58 V C -0.650 175.472 176.094 0.047 0.000 1.062 58 V CA -0.620 61.706 62.300 0.044 0.000 0.901 58 V CB 1.922 33.770 31.823 0.040 0.000 1.003 58 V HN 1.061 nan 8.190 nan 0.000 0.425 59 N N 1.271 120.012 118.700 0.068 0.000 2.500 59 N HA 0.560 5.300 4.740 -0.000 0.000 0.291 59 N C -0.758 174.807 175.510 0.091 0.000 1.092 59 N CA -0.593 52.496 53.050 0.066 0.000 0.890 59 N CB 2.112 40.630 38.487 0.052 0.000 1.466 59 N HN 0.818 nan 8.380 nan 0.000 0.507 60 T N 0.474 115.071 114.554 0.071 0.000 2.772 60 T HA 0.515 4.865 4.350 -0.000 0.000 0.288 60 T C -0.083 174.660 174.700 0.073 0.000 0.994 60 T CA -0.823 61.325 62.100 0.080 0.000 0.951 60 T CB 0.474 69.381 68.868 0.065 0.000 0.933 60 T HN 0.045 nan 8.240 nan 0.000 0.447 61 L N 3.046 124.324 121.223 0.092 0.000 2.469 61 L HA 0.733 5.073 4.340 -0.000 0.000 0.253 61 L C 0.126 177.039 176.870 0.072 0.000 1.143 61 L CA -0.957 53.927 54.840 0.073 0.000 0.804 61 L CB 1.064 43.173 42.059 0.085 0.000 1.214 61 L HN 0.556 nan 8.230 nan 0.000 0.476 62 V N 0.663 120.611 119.914 0.057 0.000 2.777 62 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 62 V C -0.409 175.709 176.094 0.039 0.000 1.112 62 V CA -0.572 61.762 62.300 0.055 0.000 0.917 62 V CB 2.652 34.502 31.823 0.045 0.000 1.018 62 V HN 0.517 nan 8.190 nan 0.000 0.426 63 V N 4.107 124.043 119.914 0.037 0.000 3.182 63 V HA 0.981 5.101 4.120 -0.000 0.000 0.308 63 V C -1.829 174.260 176.094 -0.008 0.000 1.240 63 V CA -0.525 61.779 62.300 0.006 0.000 1.063 63 V CB 2.480 34.297 31.823 -0.010 0.000 1.076 63 V HN 1.074 nan 8.190 nan 0.000 0.446 64 K N 1.942 122.322 120.400 -0.032 0.000 2.688 64 K HA 0.396 4.716 4.320 -0.000 0.000 0.270 64 K C -0.363 176.209 176.600 -0.047 0.000 1.013 64 K CA 0.141 56.402 56.287 -0.043 0.000 0.924 64 K CB 0.704 33.198 32.500 -0.011 0.000 1.378 64 K HN 1.033 nan 8.250 nan 0.000 0.402 65 G N 1.534 110.295 108.800 -0.065 0.000 3.152 65 G HA2 0.426 4.385 3.960 -0.000 0.000 0.157 65 G HA3 0.426 4.385 3.960 -0.000 0.000 0.157 65 G C -0.572 174.311 174.900 -0.030 0.000 1.786 65 G CA 0.683 45.752 45.100 -0.052 0.000 1.055 65 G HN 0.804 nan 8.290 nan 0.000 0.528 66 K N -3.574 116.812 120.400 -0.023 0.000 2.719 66 K HA 0.412 4.732 4.320 -0.000 0.000 0.281 66 K C -0.376 176.221 176.600 -0.005 0.000 0.991 66 K CA -0.422 55.858 56.287 -0.011 0.000 0.760 66 K CB 0.392 32.888 32.500 -0.007 0.000 1.438 66 K HN 0.282 nan 8.250 nan 0.000 0.350 67 V N 1.415 121.330 119.914 0.001 0.000 3.665 67 V HA 0.546 4.666 4.120 -0.000 0.000 0.279 67 V C 0.715 176.821 176.094 0.019 0.000 1.000 67 V CA -0.222 62.082 62.300 0.007 0.000 0.935 67 V CB 0.947 32.774 31.823 0.006 0.000 1.240 67 V HN 0.852 nan 8.190 nan 0.000 0.418 68 K N -0.161 120.256 120.400 0.029 0.000 3.196 68 K HA -0.253 4.067 4.320 -0.000 0.000 0.508 68 K C 1.125 177.784 176.600 0.098 0.000 1.844 68 K CA 1.605 57.921 56.287 0.048 0.000 0.810 68 K CB -0.982 31.537 32.500 0.031 0.000 1.356 68 K HN 0.886 nan 8.250 nan 0.000 0.556 69 R N -0.622 119.935 120.500 0.095 0.000 3.590 69 R HA -0.239 4.101 4.340 -0.000 0.000 0.463 69 R C 0.207 176.585 176.300 0.130 0.000 0.657 69 R CA 2.507 58.688 56.100 0.135 0.000 1.512 69 R CB -1.141 29.294 30.300 0.225 0.000 2.154 69 R HN 0.663 nan 8.270 nan 0.000 0.409 70 H N -2.502 116.565 119.070 -0.006 0.000 4.229 70 H HA 0.731 5.287 4.556 -0.000 0.000 0.422 70 H C -0.112 175.214 175.328 -0.003 0.000 1.416 70 H CA 0.271 56.317 56.048 -0.004 0.000 0.985 70 H CB 0.961 30.721 29.762 -0.003 0.000 1.019 70 H HN 0.226 nan 8.280 nan 0.000 0.780 71 G N -0.407 108.495 108.800 0.170 0.000 2.753 71 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 71 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 71 G C -1.123 173.814 174.900 0.062 0.000 1.437 71 G CA -0.542 44.605 45.100 0.079 0.000 1.094 71 G HN 0.532 nan 8.290 nan 0.000 0.540 72 Q N -0.737 119.086 119.800 0.039 0.000 2.408 72 Q HA -0.265 4.075 4.340 -0.000 0.000 0.290 72 Q C 0.686 176.698 176.000 0.020 0.000 1.221 72 Q CA 2.163 57.981 55.803 0.025 0.000 0.895 72 Q CB -1.182 27.569 28.738 0.021 0.000 1.241 72 Q HN 1.028 nan 8.270 nan 0.000 0.494 73 R N -1.217 119.295 120.500 0.020 0.000 3.378 73 R HA 0.876 5.216 4.340 -0.000 0.000 0.224 73 R C -0.567 175.723 176.300 -0.016 0.000 1.689 73 R CA -0.639 55.456 56.100 -0.007 0.000 0.985 73 R CB 0.648 30.928 30.300 -0.033 0.000 1.957 73 R HN 0.051 nan 8.270 nan 0.000 0.541 74 I N -0.397 120.148 120.570 -0.041 0.000 2.656 74 I HA 0.440 4.609 4.170 -0.000 0.000 0.292 74 I C -0.093 175.995 176.117 -0.048 0.000 1.144 74 I CA -0.556 60.725 61.300 -0.032 0.000 1.038 74 I CB 1.806 39.791 38.000 -0.024 0.000 1.244 74 I HN 1.022 nan 8.210 nan 0.000 0.420 75 G N 4.971 113.755 108.800 -0.028 0.000 2.732 75 G HA2 0.053 4.013 3.960 -0.000 0.000 0.206 75 G HA3 0.053 4.013 3.960 -0.000 0.000 0.206 75 G C 0.155 175.046 174.900 -0.016 0.000 1.253 75 G CA -0.259 44.824 45.100 -0.028 0.000 0.796 75 G HN 0.677 nan 8.290 nan 0.000 0.616 76 R N 1.298 121.794 120.500 -0.007 0.000 2.876 76 R HA -0.182 4.158 4.340 -0.000 0.000 0.165 76 R C 0.304 176.606 176.300 0.002 0.000 0.533 76 R CA 0.946 57.045 56.100 -0.001 0.000 0.615 76 R CB -1.101 29.200 30.300 0.002 0.000 1.602 76 R HN 0.546 nan 8.270 nan 0.000 0.491 77 R N 1.109 121.610 120.500 0.002 0.000 3.132 77 R HA 0.622 4.962 4.340 -0.000 0.000 0.257 77 R C -1.506 174.801 176.300 0.011 0.000 1.203 77 R CA -0.371 55.736 56.100 0.010 0.000 1.008 77 R CB 0.566 30.869 30.300 0.004 0.000 1.378 77 R HN 0.773 nan 8.270 nan 0.000 0.448 78 S N -0.193 115.518 115.700 0.019 0.000 2.590 78 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 78 S C -1.195 173.412 174.600 0.013 0.000 1.147 78 S CA -0.974 57.236 58.200 0.017 0.000 0.963 78 S CB 1.552 64.778 63.200 0.045 0.000 1.124 78 S HN 0.479 nan 8.310 nan 0.000 0.458 79 D N 1.277 121.629 120.400 -0.080 0.000 2.325 79 D HA 0.521 5.161 4.640 -0.000 0.000 0.262 79 D C 0.013 176.292 176.300 -0.035 0.000 1.263 79 D CA 0.239 54.086 54.000 -0.254 0.000 1.020 79 D CB 0.349 40.937 40.800 -0.352 0.000 1.117 79 D HN 0.737 nan 8.370 nan 0.000 0.545 80 W N -1.027 120.284 121.300 0.019 0.000 3.062 80 W HA 0.626 5.286 4.660 0.000 0.000 0.336 80 W C -1.171 175.365 176.519 0.028 0.000 1.224 80 W CA -1.182 56.175 57.345 0.021 0.000 1.159 80 W CB 0.749 30.220 29.460 0.019 0.000 1.454 80 W HN 0.041 nan 8.180 nan 0.000 0.569 81 K N 1.738 122.267 120.400 0.215 0.000 2.468 81 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 81 K C -0.563 176.139 176.600 0.170 0.000 0.932 81 K CA -0.833 55.573 56.287 0.198 0.000 0.794 81 K CB 1.406 33.984 32.500 0.129 0.000 1.241 81 K HN 0.472 nan 8.250 nan 0.000 0.428 82 K N 1.414 121.922 120.400 0.180 0.000 2.285 82 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 82 K C -0.645 176.041 176.600 0.142 0.000 1.000 82 K CA -0.130 56.243 56.287 0.143 0.000 0.887 82 K CB 0.305 32.883 32.500 0.129 0.000 0.997 82 K HN 0.528 nan 8.250 nan 0.000 0.510 83 A N 0.721 123.610 122.820 0.115 0.000 2.427 83 A HA 0.503 4.823 4.320 -0.000 0.000 0.298 83 A C -1.635 176.025 177.584 0.126 0.000 1.036 83 A CA -0.868 51.260 52.037 0.151 0.000 0.701 83 A CB 0.532 19.598 19.000 0.110 0.000 1.250 83 A HN 0.513 nan 8.150 nan 0.000 0.412 84 Y N 0.496 120.806 120.300 0.017 0.000 2.309 84 Y HA 0.455 5.005 4.550 0.000 0.000 0.327 84 Y C 0.509 176.405 175.900 -0.007 0.000 1.172 84 Y CA 0.099 58.197 58.100 -0.004 0.000 1.280 84 Y CB 1.722 40.175 38.460 -0.011 0.000 1.234 84 Y HN 0.567 nan 8.280 nan 0.000 0.512 85 V N 3.827 123.786 119.914 0.076 0.000 2.555 85 V HA 0.262 4.381 4.120 -0.000 0.000 0.283 85 V C -0.712 175.384 176.094 0.002 0.000 1.020 85 V CA -0.448 61.877 62.300 0.041 0.000 0.883 85 V CB 1.083 32.920 31.823 0.023 0.000 1.030 85 V HN 0.834 nan 8.190 nan 0.000 0.448 86 T N 8.238 122.806 114.554 0.023 0.000 2.853 86 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 86 T C 0.864 175.554 174.700 -0.016 0.000 0.978 86 T CA 0.066 62.165 62.100 -0.001 0.000 1.152 86 T CB 0.941 69.815 68.868 0.011 0.000 0.914 86 T HN 0.512 nan 8.240 nan 0.000 0.539 87 L N 2.738 123.936 121.223 -0.042 0.000 1.941 87 L HA 0.416 4.756 4.340 -0.000 0.000 0.231 87 L C 0.965 177.825 176.870 -0.016 0.000 1.087 87 L CA 0.986 55.805 54.840 -0.035 0.000 1.668 87 L CB -0.488 41.534 42.059 -0.062 0.000 1.374 87 L HN 0.589 nan 8.230 nan 0.000 0.780 88 K N -1.036 119.353 120.400 -0.019 0.000 2.685 88 K HA 0.139 4.459 4.320 -0.000 0.000 0.290 88 K C -1.385 175.207 176.600 -0.013 0.000 1.018 88 K CA -0.742 55.539 56.287 -0.010 0.000 0.860 88 K CB 1.170 33.670 32.500 -0.001 0.000 1.498 88 K HN 0.094 nan 8.250 nan 0.000 0.390 89 E N 0.942 121.137 120.200 -0.009 0.000 1.909 89 E HA 0.171 4.521 4.350 -0.000 0.000 0.253 89 E C -0.253 176.344 176.600 -0.006 0.000 1.268 89 E CA 1.243 57.637 56.400 -0.009 0.000 0.999 89 E CB -0.237 29.459 29.700 -0.006 0.000 1.072 89 E HN 0.695 nan 8.360 nan 0.000 0.428 90 G N 2.985 111.779 108.800 -0.010 0.000 3.554 90 G HA2 0.149 4.109 3.960 -0.000 0.000 0.168 90 G HA3 0.149 4.109 3.960 -0.000 0.000 0.168 90 G C -0.876 174.019 174.900 -0.007 0.000 1.271 90 G CA -0.309 44.789 45.100 -0.003 0.000 1.339 90 G HN 0.395 nan 8.290 nan 0.000 0.731 91 Q N 0.729 120.525 119.800 -0.005 0.000 2.377 91 Q HA 0.518 4.858 4.340 -0.000 0.000 0.271 91 Q C -1.241 174.737 176.000 -0.037 0.000 1.077 91 Q CA -0.713 55.085 55.803 -0.008 0.000 0.820 91 Q CB 1.489 30.239 28.738 0.020 0.000 1.347 91 Q HN 0.615 nan 8.270 nan 0.000 0.444 92 N N 5.157 123.817 118.700 -0.066 0.000 2.521 92 N HA 0.200 4.940 4.740 -0.000 0.000 0.236 92 N C 0.526 175.928 175.510 -0.179 0.000 1.067 92 N CA -0.301 52.663 53.050 -0.144 0.000 0.939 92 N CB 0.509 38.898 38.487 -0.163 0.000 1.201 92 N HN 0.747 nan 8.380 nan 0.000 0.511 93 L N -1.269 119.848 121.223 -0.177 0.000 5.070 93 L HA -0.414 3.926 4.340 -0.000 0.000 0.454 93 L C 0.048 177.072 176.870 0.256 0.000 1.060 93 L CA 2.053 56.857 54.840 -0.060 0.000 0.917 93 L CB -2.750 39.009 42.059 -0.499 0.000 1.696 93 L HN 0.828 nan 8.230 nan 0.000 0.869 94 D N -1.574 118.922 120.400 0.160 0.000 3.103 94 D HA -0.193 4.447 4.640 -0.000 0.000 0.211 94 D C 0.479 177.073 176.300 0.490 0.000 1.100 94 D CA 1.997 56.176 54.000 0.299 0.000 0.961 94 D CB -1.277 39.711 40.800 0.314 0.000 1.093 94 D HN 0.839 nan 8.370 nan 0.000 0.427 95 F N -4.053 115.916 119.950 0.032 0.000 1.841 95 F HA 0.315 4.842 4.527 -0.000 0.000 0.236 95 F C 0.175 175.988 175.800 0.022 0.000 1.272 95 F CA -0.226 57.794 58.000 0.033 0.000 1.228 95 F CB -0.238 38.794 39.000 0.053 0.000 2.061 95 F HN -0.180 nan 8.300 nan 0.000 0.112 96 V N 2.629 122.207 119.914 -0.561 0.000 2.928 96 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 96 V C 0.860 176.776 176.094 -0.297 0.000 1.105 96 V CA 1.445 63.546 62.300 -0.331 0.000 1.223 96 V CB -0.106 31.476 31.823 -0.402 0.000 0.930 96 V HN 1.378 nan 8.190 nan 0.000 0.499 97 G N 3.263 111.965 108.800 -0.163 0.000 2.250 97 G HA2 0.233 4.193 3.960 -0.000 0.000 0.189 97 G HA3 0.233 4.193 3.960 -0.000 0.000 0.189 97 G C 0.167 175.021 174.900 -0.076 0.000 1.298 97 G CA -0.091 44.916 45.100 -0.154 0.000 1.246 97 G HN 1.220 nan 8.290 nan 0.000 0.513 98 G N 0.000 108.759 108.800 -0.069 0.000 5.446 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 98 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925