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 2a7w_1_F DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.044 0.000 2.045 4 D CA 0.000 54.023 54.000 0.037 0.000 0.868 4 D CB 0.000 40.825 40.800 0.041 0.000 0.688 5 V N 0.467 120.416 119.914 0.058 0.000 3.161 5 V HA 0.244 4.353 4.120 -0.017 0.000 0.228 5 V C 2.484 178.629 176.094 0.086 0.000 1.415 5 V CA 0.190 62.529 62.300 0.065 0.000 1.285 5 V CB 0.472 32.335 31.823 0.066 0.000 1.100 5 V HN 0.170 nan 8.190 nan 0.000 0.478 6 L N 0.231 121.513 121.223 0.099 0.000 2.093 6 L HA -0.077 4.253 4.340 -0.017 0.000 0.208 6 L C 2.490 179.413 176.870 0.088 0.000 1.085 6 L CA 1.637 56.545 54.840 0.115 0.000 0.755 6 L CB -0.652 41.479 42.059 0.121 0.000 0.904 6 L HN 0.288 nan 8.230 nan 0.000 0.435 7 K N 0.362 120.802 120.400 0.067 0.000 2.063 7 K HA -0.154 4.156 4.320 -0.017 0.000 0.208 7 K C 1.859 178.493 176.600 0.056 0.000 1.048 7 K CA 1.575 57.894 56.287 0.053 0.000 0.928 7 K CB -0.315 32.209 32.500 0.041 0.000 0.713 7 K HN 0.467 nan 8.250 nan 0.000 0.442 8 N N 1.008 119.744 118.700 0.060 0.000 2.142 8 N HA -0.129 4.600 4.740 -0.017 0.000 0.186 8 N C 2.035 177.593 175.510 0.080 0.000 1.023 8 N CA 1.145 54.231 53.050 0.061 0.000 0.852 8 N CB -0.199 38.321 38.487 0.055 0.000 0.998 8 N HN 0.170 nan 8.380 nan 0.000 0.424 9 I N 1.677 122.308 120.570 0.102 0.000 2.179 9 I HA -0.223 3.937 4.170 -0.017 0.000 0.242 9 I C 2.652 178.843 176.117 0.124 0.000 1.088 9 I CA 0.804 62.191 61.300 0.145 0.000 1.357 9 I CB -0.419 37.701 38.000 0.199 0.000 1.051 9 I HN 0.072 nan 8.210 nan 0.000 0.409 10 A N 0.858 123.733 122.820 0.092 0.000 1.865 10 A HA -0.267 4.043 4.320 -0.017 0.000 0.217 10 A C 1.973 179.594 177.584 0.062 0.000 1.191 10 A CA 2.258 54.335 52.037 0.066 0.000 0.623 10 A CB -0.724 18.305 19.000 0.049 0.000 0.826 10 A HN 0.359 nan 8.150 nan 0.000 0.444 11 D N -0.518 119.916 120.400 0.056 0.000 2.149 11 D HA -0.107 4.523 4.640 -0.017 0.000 0.198 11 D C 2.016 178.350 176.300 0.057 0.000 0.990 11 D CA 1.896 55.923 54.000 0.045 0.000 0.839 11 D CB -0.750 40.074 40.800 0.039 0.000 0.948 11 D HN 0.453 nan 8.370 nan 0.000 0.460 12 T N 1.079 115.680 114.554 0.078 0.000 2.821 12 T HA -0.044 4.295 4.350 -0.017 0.000 0.267 12 T C 2.263 177.035 174.700 0.120 0.000 1.046 12 T CA 0.485 62.642 62.100 0.094 0.000 1.139 12 T CB -0.173 68.762 68.868 0.112 0.000 0.871 12 T HN 0.127 nan 8.240 nan 0.000 0.454 13 L N 0.712 122.016 121.223 0.136 0.000 2.005 13 L HA -0.079 4.251 4.340 -0.017 0.000 0.207 13 L C 2.766 179.726 176.870 0.150 0.000 1.072 13 L CA 1.465 56.425 54.840 0.199 0.000 0.744 13 L CB -0.595 41.568 42.059 0.173 0.000 0.895 13 L HN 0.282 nan 8.230 nan 0.000 0.433 14 E N 0.257 120.490 120.200 0.056 0.000 2.110 14 E HA -0.227 4.113 4.350 -0.017 0.000 0.193 14 E C 2.275 178.861 176.600 -0.024 0.000 0.988 14 E CA 1.065 57.449 56.400 -0.027 0.000 0.804 14 E CB -0.190 29.497 29.700 -0.022 0.000 0.745 14 E HN 0.508 nan 8.360 nan 0.000 0.458 15 A N 2.304 125.136 122.820 0.021 0.000 1.851 15 A HA -0.221 4.089 4.320 -0.017 0.000 0.216 15 A C 2.069 179.668 177.584 0.026 0.000 1.195 15 A CA 1.818 53.868 52.037 0.022 0.000 0.622 15 A CB -0.587 18.438 19.000 0.040 0.000 0.831 15 A HN 0.267 nan 8.150 nan 0.000 0.444 16 R N -0.874 119.668 120.500 0.070 0.000 2.391 16 R HA 0.217 4.547 4.340 -0.017 0.000 0.249 16 R C 1.476 177.837 176.300 0.102 0.000 0.957 16 R CA 0.336 56.493 56.100 0.094 0.000 1.093 16 R CB -0.181 30.200 30.300 0.135 0.000 1.156 16 R HN 0.328 nan 8.270 nan 0.000 0.526 17 R N 2.239 122.713 120.500 -0.043 0.000 2.094 17 R HA -0.150 4.179 4.340 -0.017 0.000 0.239 17 R C 0.216 176.383 176.300 -0.221 0.000 1.137 17 R CA 1.928 57.814 56.100 -0.357 0.000 0.943 17 R CB -0.046 30.007 30.300 -0.411 0.000 0.850 17 R HN 0.450 nan 8.270 nan 0.000 0.433 18 E N -0.404 119.734 120.200 -0.103 0.000 3.269 18 E HA 0.357 4.697 4.350 -0.017 0.000 0.221 18 E C -0.946 175.653 176.600 -0.001 0.000 1.113 18 E CA -0.225 56.149 56.400 -0.044 0.000 1.385 18 E CB 1.097 30.759 29.700 -0.064 0.000 1.345 18 E HN 0.445 nan 8.360 nan 0.000 0.435 19 A N 0.720 123.559 122.820 0.031 0.000 2.517 19 A HA 0.807 5.117 4.320 -0.017 0.000 0.280 19 A C 0.184 177.780 177.584 0.019 0.000 1.353 19 A CA -0.398 51.657 52.037 0.030 0.000 0.907 19 A CB 0.373 19.403 19.000 0.051 0.000 1.495 19 A HN 0.359 nan 8.150 nan 0.000 0.506 20 A N -0.313 122.511 122.820 0.007 0.000 2.440 20 A HA 0.516 4.826 4.320 -0.017 0.000 0.251 20 A C -1.720 175.844 177.584 -0.034 0.000 1.089 20 A CA -0.991 51.030 52.037 -0.026 0.000 0.779 20 A CB -0.421 18.568 19.000 -0.017 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.158 nan 4.420 nan 0.000 0.218 21 P C 0.995 178.277 177.300 -0.029 0.000 1.148 21 P CA 1.220 64.241 63.100 -0.132 0.000 0.822 21 P CB 0.272 31.742 31.700 -0.383 0.000 0.784 22 Q N -1.465 118.320 119.800 -0.025 0.000 2.408 22 Q HA 0.074 4.403 4.340 -0.017 0.000 0.205 22 Q C 2.075 178.091 176.000 0.027 0.000 0.919 22 Q CA 0.476 56.285 55.803 0.009 0.000 0.932 22 Q CB -0.764 27.975 28.738 0.002 0.000 1.058 22 Q HN 0.216 nan 8.270 nan 0.000 0.517 23 S N 0.282 115.997 115.700 0.025 0.000 2.359 23 S HA -0.105 4.355 4.470 -0.017 0.000 0.223 23 S C 1.128 175.763 174.600 0.058 0.000 1.039 23 S CA 1.549 59.772 58.200 0.038 0.000 1.042 23 S CB 0.123 63.347 63.200 0.040 0.000 0.915 23 S HN 0.344 nan 8.310 nan 0.000 0.439 24 S N -2.768 112.977 115.700 0.075 0.000 2.752 24 S HA 0.473 4.933 4.470 -0.017 0.000 0.284 24 S C -0.121 174.560 174.600 0.135 0.000 1.189 24 S CA -0.100 58.164 58.200 0.107 0.000 0.835 24 S CB 0.358 63.626 63.200 0.113 0.000 1.192 24 S HN 0.404 nan 8.310 nan 0.000 0.506 25 Y N 1.870 122.198 120.300 0.047 0.000 2.184 25 Y HA 0.076 4.617 4.550 -0.015 0.000 0.290 25 Y C 1.904 177.823 175.900 0.033 0.000 1.129 25 Y CA 2.344 60.471 58.100 0.046 0.000 1.144 25 Y CB -0.880 37.610 38.460 0.049 0.000 0.995 25 Y HN 0.330 nan 8.280 nan 0.000 0.513 26 V N 1.056 120.883 119.914 -0.145 0.000 2.392 26 V HA -0.329 3.781 4.120 -0.017 0.000 0.249 26 V C 2.707 178.643 176.094 -0.263 0.000 1.059 26 V CA 1.836 63.940 62.300 -0.326 0.000 1.051 26 V CB -1.728 30.072 31.823 -0.038 0.000 0.658 26 V HN 0.578 nan 8.190 nan 0.000 0.455 27 A N 0.798 123.616 122.820 -0.004 0.000 1.898 27 A HA -0.176 4.134 4.320 -0.017 0.000 0.216 27 A C 2.565 180.200 177.584 0.086 0.000 1.181 27 A CA 2.030 54.144 52.037 0.128 0.000 0.620 27 A CB -0.728 18.340 19.000 0.112 0.000 0.819 27 A HN 0.679 nan 8.150 nan 0.000 0.442 28 S N 0.009 115.711 115.700 0.004 0.000 2.382 28 S HA -0.107 4.353 4.470 -0.017 0.000 0.228 28 S C 1.939 176.535 174.600 -0.007 0.000 1.027 28 S CA 1.365 59.587 58.200 0.037 0.000 0.991 28 S CB -0.719 62.509 63.200 0.046 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.162 120.931 121.223 -0.217 0.000 1.976 29 L HA -0.043 4.287 4.340 -0.017 0.000 0.209 29 L C 2.621 179.413 176.870 -0.129 0.000 1.071 29 L CA 1.955 56.622 54.840 -0.288 0.000 0.746 29 L CB -0.641 41.068 42.059 -0.583 0.000 0.890 29 L HN 0.301 nan 8.230 nan 0.000 0.432 30 F N -1.208 118.722 119.950 -0.034 0.000 2.154 30 F HA -0.341 4.177 4.527 -0.016 0.000 0.301 30 F C 2.704 178.565 175.800 0.103 0.000 1.087 30 F CA 1.412 59.445 58.000 0.054 0.000 1.274 30 F CB -0.397 38.646 39.000 0.073 0.000 1.009 30 F HN 0.288 nan 8.300 nan 0.000 0.485 31 H N 0.865 120.048 119.070 0.188 0.000 2.395 31 H HA -0.087 4.458 4.556 -0.017 0.000 0.299 31 H C 1.997 177.371 175.328 0.076 0.000 1.070 31 H CA 1.328 57.446 56.048 0.116 0.000 1.356 31 H CB 0.111 29.920 29.762 0.078 0.000 1.401 31 H HN 0.247 nan 8.280 nan 0.000 0.524 32 K N -0.032 120.360 120.400 -0.014 0.000 2.097 32 K HA 0.044 4.354 4.320 -0.017 0.000 0.205 32 K C 0.850 177.394 176.600 -0.094 0.000 1.050 32 K CA 0.717 56.952 56.287 -0.086 0.000 0.938 32 K CB 0.183 32.659 32.500 -0.040 0.000 0.718 32 K HN 0.486 nan 8.250 nan 0.000 0.442 33 G N 0.180 108.938 108.800 -0.070 0.000 2.371 33 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.663 33 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.663 33 G C 0.058 174.754 174.900 -0.341 0.000 1.311 33 G CA -0.133 44.901 45.100 -0.110 0.000 0.985 33 G HN 0.113 nan 8.290 nan 0.000 0.566 34 E N -0.658 119.252 120.200 -0.484 0.000 2.049 34 E HA -0.204 4.135 4.350 -0.017 0.000 0.198 34 E C 1.810 178.240 176.600 -0.283 0.000 1.007 34 E CA 2.020 58.057 56.400 -0.604 0.000 0.809 34 E CB -0.119 29.401 29.700 -0.301 0.000 0.749 34 E HN 0.452 nan 8.360 nan 0.000 0.450 35 D N 0.156 120.462 120.400 -0.156 0.000 2.104 35 D HA -0.171 4.459 4.640 -0.017 0.000 0.194 35 D C 1.837 178.078 176.300 -0.100 0.000 0.994 35 D CA 1.585 55.528 54.000 -0.095 0.000 0.830 35 D CB -0.501 40.264 40.800 -0.057 0.000 0.959 35 D HN 0.323 nan 8.370 nan 0.000 0.452 36 A N 0.360 123.113 122.820 -0.112 0.000 1.978 36 A HA -0.160 4.150 4.320 -0.017 0.000 0.220 36 A C 2.355 179.873 177.584 -0.111 0.000 1.170 36 A CA 1.035 53.015 52.037 -0.094 0.000 0.636 36 A CB -0.673 18.274 19.000 -0.089 0.000 0.810 36 A HN 0.249 nan 8.150 nan 0.000 0.448 37 I N -0.690 119.780 120.570 -0.166 0.000 2.333 37 I HA -0.180 3.980 4.170 -0.017 0.000 0.246 37 I C 2.238 178.300 176.117 -0.092 0.000 1.106 37 I CA 0.797 62.007 61.300 -0.150 0.000 1.411 37 I CB -0.282 37.572 38.000 -0.243 0.000 1.082 37 I HN 0.257 nan 8.210 nan 0.000 0.420 38 L N 0.453 121.620 121.223 -0.094 0.000 2.131 38 L HA -0.181 4.149 4.340 -0.017 0.000 0.210 38 L C 2.617 179.460 176.870 -0.046 0.000 1.092 38 L CA 1.127 55.937 54.840 -0.051 0.000 0.759 38 L CB -0.611 41.425 42.059 -0.039 0.000 0.903 38 L HN 0.190 nan 8.230 nan 0.000 0.435 39 K N 0.377 120.743 120.400 -0.056 0.000 2.032 39 K HA -0.228 4.082 4.320 -0.017 0.000 0.209 39 K C 2.189 178.748 176.600 -0.068 0.000 1.048 39 K CA 1.392 57.650 56.287 -0.049 0.000 0.927 39 K CB -0.140 32.333 32.500 -0.045 0.000 0.712 39 K HN 0.039 nan 8.250 nan 0.000 0.441 40 K N 1.015 121.351 120.400 -0.107 0.000 2.057 40 K HA -0.088 4.222 4.320 -0.017 0.000 0.207 40 K C 2.014 178.504 176.600 -0.184 0.000 1.049 40 K CA 0.856 57.012 56.287 -0.219 0.000 0.931 40 K CB -0.359 31.901 32.500 -0.400 0.000 0.714 40 K HN -0.098 nan 8.250 nan 0.000 0.440 41 V N 0.693 120.560 119.914 -0.079 0.000 2.287 41 V HA -0.291 3.818 4.120 -0.017 0.000 0.248 41 V C 2.263 178.356 176.094 -0.002 0.000 1.053 41 V CA 2.112 64.413 62.300 0.001 0.000 1.027 41 V CB -0.906 30.935 31.823 0.029 0.000 0.646 41 V HN 0.444 nan 8.190 nan 0.000 0.447 42 A N -0.543 122.268 122.820 -0.015 0.000 1.902 42 A HA -0.282 4.028 4.320 -0.017 0.000 0.217 42 A C 2.293 179.870 177.584 -0.013 0.000 1.181 42 A CA 2.037 54.070 52.037 -0.008 0.000 0.623 42 A CB -0.542 18.451 19.000 -0.011 0.000 0.818 42 A HN 0.647 nan 8.150 nan 0.000 0.443 43 E N -0.351 119.830 120.200 -0.032 0.000 2.038 43 E HA -0.241 4.099 4.350 -0.017 0.000 0.195 43 E C 1.791 178.376 176.600 -0.025 0.000 1.000 43 E CA 1.452 57.832 56.400 -0.033 0.000 0.803 43 E CB -0.115 29.551 29.700 -0.056 0.000 0.750 43 E HN 0.526 nan 8.360 nan 0.000 0.448 44 E N 0.211 120.392 120.200 -0.032 0.000 2.153 44 E HA -0.160 4.180 4.350 -0.017 0.000 0.194 44 E C 1.867 178.474 176.600 0.010 0.000 0.988 44 E CA 0.975 57.371 56.400 -0.006 0.000 0.811 44 E CB -0.333 29.389 29.700 0.037 0.000 0.746 44 E HN 0.395 nan 8.360 nan 0.000 0.466 45 A N 1.432 124.265 122.820 0.022 0.000 1.898 45 A HA -0.027 4.283 4.320 -0.017 0.000 0.216 45 A C 2.413 180.007 177.584 0.016 0.000 1.181 45 A CA 1.910 53.965 52.037 0.031 0.000 0.620 45 A CB -0.509 18.511 19.000 0.033 0.000 0.819 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 A N -0.482 122.343 122.820 0.008 0.000 1.898 46 A HA -0.122 4.187 4.320 -0.017 0.000 0.216 46 A C 1.952 179.540 177.584 0.006 0.000 1.181 46 A CA 1.820 53.862 52.037 0.008 0.000 0.620 46 A CB -0.475 18.529 19.000 0.006 0.000 0.819 46 A HN 0.578 nan 8.150 nan 0.000 0.442 47 E N -0.756 119.442 120.200 -0.004 0.000 2.153 47 E HA -0.115 4.225 4.350 -0.017 0.000 0.194 47 E C 1.928 178.500 176.600 -0.048 0.000 0.988 47 E CA 1.552 57.944 56.400 -0.014 0.000 0.811 47 E CB -0.149 29.529 29.700 -0.036 0.000 0.746 47 E HN 0.563 nan 8.360 nan 0.000 0.466 48 T N 0.699 115.226 114.554 -0.044 0.000 2.746 48 T HA -0.101 4.239 4.350 -0.017 0.000 0.267 48 T C 0.714 175.406 174.700 -0.013 0.000 1.039 48 T CA 0.353 62.427 62.100 -0.043 0.000 1.142 48 T CB -0.088 68.775 68.868 -0.008 0.000 0.866 48 T HN -0.012 nan 8.240 nan 0.000 0.444 52 S N 0.133 115.845 115.700 0.020 0.000 2.370 52 S HA -0.201 4.259 4.470 -0.017 0.000 0.226 52 S C 2.011 176.623 174.600 0.020 0.000 1.033 52 S CA 2.335 60.545 58.200 0.016 0.000 1.011 52 S CB -0.251 62.956 63.200 0.012 0.000 0.852 52 S HN 0.369 nan 8.310 nan 0.000 0.457 53 K N 1.315 121.729 120.400 0.022 0.000 2.057 53 K HA 0.011 4.321 4.320 -0.017 0.000 0.207 53 K C 1.361 177.973 176.600 0.020 0.000 1.049 53 K CA 1.591 57.890 56.287 0.020 0.000 0.931 53 K CB -0.413 32.099 32.500 0.020 0.000 0.714 53 K HN 0.332 nan 8.250 nan 0.000 0.440 54 D N -0.033 120.384 120.400 0.028 0.000 2.363 54 D HA -0.020 4.610 4.640 -0.017 0.000 0.226 54 D C 0.059 176.372 176.300 0.022 0.000 1.020 54 D CA 0.281 54.296 54.000 0.025 0.000 0.892 54 D CB 0.209 41.028 40.800 0.032 0.000 0.900 54 D HN 0.007 nan 8.370 nan 0.000 0.531 55 K N 0.234 120.647 120.400 0.022 0.000 3.193 55 K HA -0.197 4.113 4.320 -0.017 0.000 0.294 55 K C -0.264 176.349 176.600 0.021 0.000 1.185 55 K CA 0.704 57.002 56.287 0.018 0.000 0.866 55 K CB -1.127 31.380 32.500 0.011 0.000 1.227 55 K HN 0.056 nan 8.250 nan 0.000 0.467 56 D N 0.829 121.251 120.400 0.037 0.000 2.545 56 D HA 0.051 4.681 4.640 -0.017 0.000 0.227 56 D C 0.645 176.977 176.300 0.052 0.000 1.150 56 D CA 0.163 54.192 54.000 0.048 0.000 1.046 56 D CB 0.256 41.102 40.800 0.076 0.000 1.098 56 D HN 0.236 nan 8.370 nan 0.000 0.502 57 K N 1.097 121.512 120.400 0.025 0.000 2.218 57 K HA -0.182 4.128 4.320 -0.017 0.000 0.205 57 K C 1.586 178.192 176.600 0.011 0.000 1.046 57 K CA 0.777 57.071 56.287 0.011 0.000 0.933 57 K CB 0.269 32.769 32.500 0.001 0.000 0.728 57 K HN 0.299 nan 8.250 nan 0.000 0.454 58 L N -0.112 121.127 121.223 0.027 0.000 2.131 58 L HA -0.108 4.221 4.340 -0.017 0.000 0.206 58 L C 2.372 179.280 176.870 0.063 0.000 1.087 58 L CA 1.503 56.359 54.840 0.027 0.000 0.767 58 L CB -0.465 41.607 42.059 0.023 0.000 0.917 58 L HN 0.292 nan 8.230 nan 0.000 0.441 59 H N -1.223 117.829 119.070 -0.029 0.000 2.428 59 H HA -0.131 4.421 4.556 -0.007 0.000 0.296 59 H C 2.171 177.480 175.328 -0.030 0.000 1.062 59 H CA 1.099 57.130 56.048 -0.028 0.000 1.350 59 H CB 0.428 30.177 29.762 -0.021 0.000 1.403 59 H HN 0.194 nan 8.280 nan 0.000 0.533 60 L N 0.865 122.068 121.223 -0.033 0.000 1.989 60 L HA -0.176 4.154 4.340 -0.017 0.000 0.211 60 L C 2.396 179.192 176.870 -0.123 0.000 1.071 60 L CA 1.416 56.200 54.840 -0.093 0.000 0.749 60 L CB -0.916 41.120 42.059 -0.039 0.000 0.890 60 L HN 0.087 nan 8.230 nan 0.000 0.431 61 V N 0.197 120.052 119.914 -0.097 0.000 2.407 61 V HA -0.252 3.858 4.120 -0.017 0.000 0.248 61 V C 2.744 178.752 176.094 -0.143 0.000 1.055 61 V CA 1.905 64.127 62.300 -0.129 0.000 1.049 61 V CB -0.831 30.929 31.823 -0.104 0.000 0.662 61 V HN 0.462 nan 8.190 nan 0.000 0.455 62 R N -0.165 120.268 120.500 -0.113 0.000 2.081 62 R HA -0.122 4.208 4.340 -0.017 0.000 0.235 62 R C 2.291 178.515 176.300 -0.127 0.000 1.131 62 R CA 1.263 57.303 56.100 -0.100 0.000 0.960 62 R CB -0.307 29.970 30.300 -0.039 0.000 0.856 62 R HN 0.522 nan 8.270 nan 0.000 0.436 63 E N 0.574 120.655 120.200 -0.199 0.000 2.046 63 E HA -0.084 4.256 4.350 -0.017 0.000 0.190 63 E C 2.252 178.799 176.600 -0.089 0.000 0.982 63 E CA 0.748 57.045 56.400 -0.171 0.000 0.800 63 E CB -0.411 29.122 29.700 -0.279 0.000 0.756 63 E HN 0.055 nan 8.360 nan 0.000 0.449 64 V N 1.897 121.733 119.914 -0.129 0.000 2.380 64 V HA -0.283 3.827 4.120 -0.017 0.000 0.251 64 V C 2.385 178.329 176.094 -0.250 0.000 1.063 64 V CA 1.897 64.107 62.300 -0.149 0.000 1.055 64 V CB -0.823 30.861 31.823 -0.232 0.000 0.657 64 V HN 0.256 nan 8.190 nan 0.000 0.455 65 A N -0.472 122.206 122.820 -0.237 0.000 1.897 65 A HA -0.233 4.077 4.320 -0.017 0.000 0.215 65 A C 2.087 179.716 177.584 0.075 0.000 1.181 65 A CA 1.816 53.749 52.037 -0.173 0.000 0.620 65 A CB -0.604 18.304 19.000 -0.154 0.000 0.821 65 A HN 0.516 nan 8.150 nan 0.000 0.443 66 D N -0.614 119.841 120.400 0.091 0.000 2.178 66 D HA -0.117 4.513 4.640 -0.017 0.000 0.201 66 D C 1.770 178.327 176.300 0.429 0.000 0.980 66 D CA 0.984 55.138 54.000 0.258 0.000 0.842 66 D CB -0.161 40.745 40.800 0.177 0.000 0.948 66 D HN 0.279 nan 8.370 nan 0.000 0.472 67 L N -0.484 120.913 121.223 0.290 0.000 1.988 67 L HA -0.099 4.231 4.340 -0.017 0.000 0.207 67 L C 1.878 179.007 176.870 0.432 0.000 1.071 67 L CA 1.617 56.651 54.840 0.322 0.000 0.744 67 L CB -0.956 41.266 42.059 0.272 0.000 0.893 67 L HN 0.092 nan 8.230 nan 0.000 0.433 68 W N -0.611 120.766 121.300 0.129 0.000 2.318 68 W HA -0.266 4.385 4.660 -0.015 0.000 0.313 68 W C 2.643 179.231 176.519 0.115 0.000 1.221 68 W CA 1.634 59.042 57.345 0.104 0.000 1.266 68 W CB -1.511 28.005 29.460 0.093 0.000 1.150 68 W HN 0.289 nan 8.180 nan 0.000 0.496 69 F N 0.568 120.676 119.950 0.264 0.000 2.065 69 F HA -0.290 4.228 4.527 -0.016 0.000 0.298 69 F C 2.442 178.227 175.800 -0.024 0.000 1.112 69 F CA 2.554 60.599 58.000 0.076 0.000 1.212 69 F CB -1.016 37.967 39.000 -0.028 0.000 0.975 69 F HN -0.089 nan 8.300 nan 0.000 0.476 70 H N -0.935 118.170 119.070 0.059 0.000 2.457 70 H HA -0.015 4.531 4.556 -0.017 0.000 0.294 70 H C 1.384 176.651 175.328 -0.103 0.000 1.064 70 H CA 1.164 57.157 56.048 -0.091 0.000 1.330 70 H CB -0.663 29.137 29.762 0.063 0.000 1.395 70 H HN 0.158 nan 8.280 nan 0.000 0.541 74 L N 1.036 122.256 121.223 -0.005 0.000 1.994 74 L HA -0.036 4.293 4.340 -0.017 0.000 0.208 74 L C 2.174 179.153 176.870 0.181 0.000 1.071 74 L CA 2.432 57.318 54.840 0.077 0.000 0.745 74 L CB -0.557 41.549 42.059 0.077 0.000 0.892 74 L HN 0.373 nan 8.230 nan 0.000 0.431 75 L N -1.025 120.282 121.223 0.140 0.000 2.013 75 L HA -0.297 4.032 4.340 -0.017 0.000 0.212 75 L C 2.389 179.342 176.870 0.139 0.000 1.073 75 L CA 2.067 56.994 54.840 0.144 0.000 0.753 75 L CB -1.154 40.943 42.059 0.064 0.000 0.890 75 L HN 0.334 nan 8.230 nan 0.000 0.432 76 T N -1.546 113.086 114.554 0.129 0.000 2.788 76 T HA -0.266 4.074 4.350 -0.017 0.000 0.268 76 T C 1.659 176.382 174.700 0.039 0.000 1.044 76 T CA 1.421 63.579 62.100 0.096 0.000 1.139 76 T CB -0.372 68.609 68.868 0.188 0.000 0.867 76 T HN 0.356 nan 8.240 nan 0.000 0.454 77 Y N 1.291 121.603 120.300 0.021 0.000 2.274 77 Y HA -0.144 4.396 4.550 -0.016 0.000 0.290 77 Y C 1.939 177.695 175.900 -0.240 0.000 1.145 77 Y CA 1.294 59.318 58.100 -0.126 0.000 1.203 77 Y CB -0.124 38.290 38.460 -0.077 0.000 0.984 77 Y HN 0.327 nan 8.280 nan 0.000 0.533 78 H N -0.279 118.839 119.070 0.081 0.000 2.519 78 H HA 0.258 4.803 4.556 -0.017 0.000 0.289 78 H C 1.636 176.927 175.328 -0.062 0.000 1.040 78 H CA 0.327 56.367 56.048 -0.014 0.000 1.165 78 H CB -0.306 29.499 29.762 0.073 0.000 1.462 78 H HN 0.475 nan 8.280 nan 0.000 0.555 79 G N 1.223 110.013 108.800 -0.017 0.000 2.225 79 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.267 79 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.267 79 G C 0.160 175.061 174.900 0.002 0.000 1.024 79 G CA 0.605 45.684 45.100 -0.036 0.000 0.784 79 G HN 0.327 nan 8.290 nan 0.000 0.507 80 L N -1.609 119.635 121.223 0.036 0.000 2.293 80 L HA 0.969 5.299 4.340 -0.017 0.000 0.264 80 L C 0.790 177.674 176.870 0.024 0.000 1.029 80 L CA -1.460 53.398 54.840 0.030 0.000 0.897 80 L CB 1.572 43.659 42.059 0.047 0.000 1.497 80 L HN 0.446 nan 8.230 nan 0.000 0.495 81 R N -1.837 118.673 120.500 0.016 0.000 2.690 81 R HA 0.371 4.701 4.340 -0.017 0.000 0.269 81 R C -2.792 173.510 176.300 0.003 0.000 1.037 81 R CA -1.516 54.592 56.100 0.013 0.000 0.877 81 R CB 0.691 30.998 30.300 0.012 0.000 1.255 81 R HN 0.075 nan 8.270 nan 0.000 0.467 82 P HA -0.307 nan 4.420 nan 0.000 0.225 82 P C 0.443 177.735 177.300 -0.015 0.000 1.154 82 P CA 2.009 65.103 63.100 -0.010 0.000 0.933 82 P CB 0.128 31.837 31.700 0.015 0.000 0.790 83 E N -0.908 119.293 120.200 0.002 0.000 2.147 83 E HA -0.212 4.128 4.350 -0.017 0.000 0.199 83 E C 1.742 178.342 176.600 -0.000 0.000 1.005 83 E CA 1.477 57.880 56.400 0.006 0.000 0.810 83 E CB -0.830 28.878 29.700 0.013 0.000 0.736 83 E HN 0.399 nan 8.360 nan 0.000 0.460 84 D N -0.177 120.219 120.400 -0.006 0.000 2.104 84 D HA -0.132 4.498 4.640 -0.017 0.000 0.194 84 D C 2.028 178.315 176.300 -0.022 0.000 0.994 84 D CA 1.211 55.204 54.000 -0.011 0.000 0.830 84 D CB -0.246 40.548 40.800 -0.011 0.000 0.959 84 D HN 0.097 nan 8.370 nan 0.000 0.452 85 V N 1.366 121.255 119.914 -0.040 0.000 2.358 85 V HA -0.135 3.975 4.120 -0.017 0.000 0.246 85 V C 1.667 177.724 176.094 -0.063 0.000 1.047 85 V CA 0.725 62.983 62.300 -0.070 0.000 1.035 85 V CB -0.397 31.354 31.823 -0.121 0.000 0.658 85 V HN -0.040 nan 8.190 nan 0.000 0.452 89 L N 0.885 122.116 121.223 0.014 0.000 2.056 89 L HA -0.037 4.293 4.340 -0.017 0.000 0.207 89 L C 2.485 179.408 176.870 0.088 0.000 1.078 89 L CA 1.867 56.721 54.840 0.024 0.000 0.749 89 L CB -0.414 41.644 42.059 -0.002 0.000 0.901 89 L HN 0.375 nan 8.230 nan 0.000 0.433 90 H N -0.126 118.935 119.070 -0.015 0.000 2.357 90 H HA -0.189 4.357 4.556 -0.017 0.000 0.301 90 H C 2.493 177.817 175.328 -0.007 0.000 1.082 90 H CA 1.255 57.299 56.048 -0.007 0.000 1.342 90 H CB 0.268 30.027 29.762 -0.005 0.000 1.389 90 H HN 0.130 nan 8.280 nan 0.000 0.511 91 R N 0.464 120.939 120.500 -0.042 0.000 2.127 91 R HA -0.138 4.192 4.340 -0.017 0.000 0.238 91 R C 2.179 178.448 176.300 -0.053 0.000 1.134 91 R CA 1.378 57.407 56.100 -0.119 0.000 0.975 91 R CB 0.090 30.341 30.300 -0.081 0.000 0.865 91 R HN 0.410 nan 8.270 nan 0.000 0.447 92 R N 0.215 120.712 120.500 -0.005 0.000 2.062 92 R HA -0.005 4.325 4.340 -0.017 0.000 0.213 92 R C 0.237 176.550 176.300 0.023 0.000 1.214 92 R CA 0.676 56.778 56.100 0.004 0.000 0.951 92 R CB -0.358 29.947 30.300 0.008 0.000 0.804 92 R HN 0.018 nan 8.270 nan 0.000 0.473 93 E N 0.597 120.823 120.200 0.044 0.000 2.220 93 E HA 0.288 4.628 4.350 -0.017 0.000 0.272 93 E C 0.018 176.674 176.600 0.092 0.000 1.099 93 E CA 0.872 57.304 56.400 0.054 0.000 0.907 93 E CB 0.803 30.532 29.700 0.048 0.000 1.022 93 E HN 0.564 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.845 108.800 0.075 0.000 5.446 94 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 94 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 94 G CA 0.000 45.161 45.100 0.102 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925