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 2hd3_1_I DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHXXAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHXXXX XXXDLCVIGI VDEVVSGGQV IFHKLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.569 176.600 -0.051 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 3 L N 1.454 122.634 121.223 -0.071 0.000 2.375 3 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 3 L C 0.247 176.965 176.870 -0.253 0.000 1.107 3 L CA -0.380 54.389 54.840 -0.120 0.000 0.806 3 L CB 1.291 43.292 42.059 -0.095 0.000 1.146 3 L HN 0.851 nan 8.230 nan 0.000 0.447 4 A N 2.396 125.017 122.820 -0.332 0.000 2.612 4 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 4 A C -1.411 175.869 177.584 -0.507 0.000 1.075 4 A CA -0.487 51.310 52.037 -0.400 0.000 0.680 4 A CB 1.596 20.460 19.000 -0.226 0.000 1.279 4 A HN 0.300 nan 8.150 nan 0.000 0.411 5 V N 0.810 120.423 119.914 -0.502 0.000 2.547 5 V HA 0.464 4.583 4.120 -0.000 0.000 0.299 5 V C 0.015 175.998 176.094 -0.184 0.000 1.040 5 V CA -0.647 61.404 62.300 -0.415 0.000 0.913 5 V CB 1.717 33.275 31.823 -0.442 0.000 0.992 5 V HN 0.696 nan 8.190 nan 0.000 0.449 6 V N 4.051 123.912 119.914 -0.088 0.000 2.488 6 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 6 V C 1.215 177.291 176.094 -0.029 0.000 1.046 6 V CA 0.715 62.988 62.300 -0.044 0.000 0.986 6 V CB 1.066 32.885 31.823 -0.007 0.000 0.989 6 V HN 1.132 nan 8.190 nan 0.000 0.475 7 T N 0.543 115.077 114.554 -0.034 0.000 3.003 7 T HA 0.541 4.891 4.350 -0.000 0.000 0.261 7 T C 0.517 175.210 174.700 -0.013 0.000 1.003 7 T CA 0.403 62.489 62.100 -0.023 0.000 0.917 7 T CB 0.537 69.384 68.868 -0.036 0.000 1.084 7 T HN 1.149 nan 8.240 nan 0.000 0.522 8 G N 0.278 109.071 108.800 -0.013 0.000 2.322 8 G HA2 0.522 4.482 3.960 -0.000 0.000 0.295 8 G HA3 0.522 4.482 3.960 -0.000 0.000 0.295 8 G C -2.490 172.405 174.900 -0.008 0.000 1.369 8 G CA -0.967 44.129 45.100 -0.008 0.000 0.821 8 G HN 0.301 nan 8.290 nan 0.000 0.536 9 Q N -0.926 118.872 119.800 -0.004 0.000 2.423 9 Q HA 0.738 5.078 4.340 -0.000 0.000 0.278 9 Q C -0.622 175.377 176.000 -0.003 0.000 1.097 9 Q CA -0.530 55.271 55.803 -0.003 0.000 0.809 9 Q CB 2.876 31.615 28.738 0.002 0.000 1.391 9 Q HN 0.530 nan 8.270 nan 0.000 0.428 10 I N 1.727 122.295 120.570 -0.003 0.000 2.405 10 I HA 0.321 4.491 4.170 -0.000 0.000 0.280 10 I C -0.851 175.269 176.117 0.004 0.000 1.027 10 I CA -0.956 60.343 61.300 -0.001 0.000 1.161 10 I CB 1.160 39.158 38.000 -0.005 0.000 1.300 10 I HN 0.278 nan 8.210 nan 0.000 0.463 11 V N 5.324 125.243 119.914 0.007 0.000 2.530 11 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 11 V C 0.019 176.122 176.094 0.015 0.000 1.048 11 V CA -0.326 61.982 62.300 0.013 0.000 0.997 11 V CB 1.348 33.179 31.823 0.014 0.000 0.987 11 V HN 0.878 nan 8.190 nan 0.000 0.477 12 C N 4.903 124.216 119.300 0.022 0.000 2.892 12 C HA 0.384 4.844 4.460 -0.000 0.000 0.360 12 C C 1.582 176.593 174.990 0.035 0.000 1.054 12 C CA 0.181 59.214 59.018 0.025 0.000 1.326 12 C CB 0.462 28.215 27.740 0.022 0.000 1.806 12 C HN 1.119 nan 8.230 nan 0.000 0.490 13 T N 1.394 115.969 114.554 0.034 0.000 2.708 13 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 13 T C 1.031 175.758 174.700 0.046 0.000 1.037 13 T CA 2.030 64.154 62.100 0.040 0.000 1.146 13 T CB -0.800 68.087 68.868 0.031 0.000 0.865 13 T HN 1.559 nan 8.240 nan 0.000 0.435 14 V N 0.768 120.707 119.914 0.041 0.000 2.085 14 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 14 V C 0.822 176.952 176.094 0.060 0.000 1.787 14 V CA -0.935 61.393 62.300 0.046 0.000 1.715 14 V CB -1.960 29.885 31.823 0.037 0.000 1.501 14 V HN 0.252 nan 8.190 nan 0.000 0.506 15 R N 1.135 121.677 120.500 0.070 0.000 3.064 15 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 15 R C 0.105 176.480 176.300 0.125 0.000 1.182 15 R CA 0.182 56.335 56.100 0.089 0.000 1.155 15 R CB 0.124 30.476 30.300 0.086 0.000 1.112 15 R HN 0.838 nan 8.270 nan 0.000 0.564 16 H N 0.577 119.656 119.070 0.015 0.000 2.589 16 H HA 0.317 4.873 4.556 -0.000 0.000 0.335 16 H C -0.715 174.646 175.328 0.055 0.000 1.019 16 H CA 0.080 56.108 56.048 -0.034 0.000 1.213 16 H CB 0.071 29.744 29.762 -0.148 0.000 1.472 16 H HN 0.750 nan 8.280 nan 0.000 0.508 21 H N 1.414 120.503 119.070 0.032 0.000 2.933 21 H HA 0.134 4.690 4.556 -0.000 0.000 0.306 21 H C -0.020 175.317 175.328 0.015 0.000 1.142 21 H CA 0.357 56.418 56.048 0.023 0.000 1.193 21 H CB -0.265 29.506 29.762 0.015 0.000 1.330 21 H HN 0.589 nan 8.280 nan 0.000 0.585 22 D N 2.065 122.380 120.400 -0.142 0.000 2.113 22 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 22 D C 0.473 176.736 176.300 -0.062 0.000 1.225 22 D CA 0.461 54.369 54.000 -0.154 0.000 0.972 22 D CB 0.610 41.340 40.800 -0.117 0.000 1.208 22 D HN 0.640 nan 8.370 nan 0.000 0.526 23 K N -0.779 119.584 120.400 -0.061 0.000 2.610 23 K HA 0.328 4.648 4.320 -0.000 0.000 0.267 23 K C -1.393 175.189 176.600 -0.030 0.000 0.943 23 K CA -0.693 55.578 56.287 -0.027 0.000 0.862 23 K CB 0.494 32.983 32.500 -0.018 0.000 1.376 23 K HN 0.285 nan 8.250 nan 0.000 0.412 24 L N 2.187 123.402 121.223 -0.013 0.000 2.399 24 L HA 0.561 4.901 4.340 -0.000 0.000 0.265 24 L C -0.933 175.928 176.870 -0.015 0.000 1.089 24 L CA -1.016 53.816 54.840 -0.013 0.000 0.802 24 L CB 1.150 43.206 42.059 -0.005 0.000 1.180 24 L HN 0.622 nan 8.230 nan 0.000 0.454 31 D N 6.136 126.480 120.400 -0.093 0.000 2.383 31 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 31 D C -1.873 174.429 176.300 0.002 0.000 1.170 31 D CA -1.609 52.368 54.000 -0.037 0.000 0.977 31 D CB 0.530 41.318 40.800 -0.020 0.000 1.120 31 D HN 0.317 nan 8.370 nan 0.000 0.481 32 P HA -0.131 nan 4.420 nan 0.000 0.236 32 P C 0.614 177.952 177.300 0.062 0.000 1.172 32 P CA 0.739 63.862 63.100 0.039 0.000 0.759 32 P CB 0.294 32.011 31.700 0.027 0.000 0.843 33 Q N -1.202 118.637 119.800 0.065 0.000 2.282 33 Q HA 0.189 4.529 4.340 -0.000 0.000 0.206 33 Q C 1.451 177.530 176.000 0.131 0.000 0.878 33 Q CA 0.664 56.516 55.803 0.081 0.000 0.944 33 Q CB 0.208 28.981 28.738 0.060 0.000 1.100 33 Q HN 0.357 nan 8.270 nan 0.000 0.509 34 G N 1.923 110.831 108.800 0.181 0.000 2.176 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 34 G C -0.103 175.014 174.900 0.361 0.000 0.986 34 G CA 0.194 45.503 45.100 0.349 0.000 0.643 34 G HN 0.493 nan 8.290 nan 0.000 0.522 35 N N 0.575 119.370 118.700 0.158 0.000 2.314 35 N HA 0.719 5.459 4.740 -0.000 0.000 0.304 35 N C -2.492 173.000 175.510 -0.031 0.000 1.073 35 N CA -2.130 50.980 53.050 0.099 0.000 0.822 35 N CB 2.559 41.098 38.487 0.086 0.000 1.280 35 N HN 0.126 nan 8.380 nan 0.000 0.489 36 P HA 0.062 nan 4.420 nan 0.000 0.269 36 P C -0.901 176.346 177.300 -0.089 0.000 1.215 36 P CA 0.122 63.129 63.100 -0.154 0.000 0.780 36 P CB 0.845 32.450 31.700 -0.159 0.000 0.898 37 D N 1.090 121.432 120.400 -0.098 0.000 2.494 37 D HA 0.269 4.909 4.640 -0.000 0.000 0.256 37 D C 1.607 177.872 176.300 -0.059 0.000 1.197 37 D CA -0.257 53.705 54.000 -0.064 0.000 1.096 37 D CB -0.707 40.056 40.800 -0.062 0.000 1.191 37 D HN 0.331 nan 8.370 nan 0.000 0.608 38 G N -1.812 106.959 108.800 -0.048 0.000 2.608 38 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.210 38 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.210 38 G C 0.378 175.249 174.900 -0.047 0.000 1.139 38 G CA -0.134 44.941 45.100 -0.042 0.000 0.812 38 G HN 0.381 nan 8.290 nan 0.000 0.529 39 Q N 0.285 120.054 119.800 -0.052 0.000 2.263 39 Q HA 0.328 4.668 4.340 -0.000 0.000 0.289 39 Q C -0.584 175.377 176.000 -0.064 0.000 1.061 39 Q CA 0.004 55.775 55.803 -0.054 0.000 0.927 39 Q CB 0.587 29.292 28.738 -0.055 0.000 1.154 39 Q HN 0.327 nan 8.270 nan 0.000 0.378 40 C N 1.942 121.210 119.300 -0.054 0.000 2.889 40 C HA 1.018 5.478 4.460 -0.000 0.000 0.307 40 C C 0.049 175.010 174.990 -0.049 0.000 1.251 40 C CA -0.477 58.507 59.018 -0.056 0.000 1.593 40 C CB 1.419 29.130 27.740 -0.048 0.000 2.104 40 C HN 0.985 nan 8.230 nan 0.000 0.476 41 A N 0.312 123.102 122.820 -0.049 0.000 2.799 41 A HA 0.889 5.209 4.320 -0.000 0.000 0.308 41 A C -1.276 176.284 177.584 -0.039 0.000 1.108 41 A CA 0.169 52.181 52.037 -0.041 0.000 0.600 41 A CB 0.123 19.098 19.000 -0.042 0.000 1.452 41 A HN 2.005 nan 8.150 nan 0.000 0.617 42 V N -3.359 116.535 119.914 -0.034 0.000 3.001 42 V HA 1.026 5.146 4.120 -0.000 0.000 0.314 42 V C -0.233 175.845 176.094 -0.027 0.000 1.099 42 V CA -0.273 62.009 62.300 -0.030 0.000 0.989 42 V CB 1.163 32.972 31.823 -0.023 0.000 1.040 42 V HN 2.583 nan 8.190 nan 0.000 0.434 43 A N 3.145 125.950 122.820 -0.025 0.000 2.547 43 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 43 A C -0.811 176.763 177.584 -0.016 0.000 1.056 43 A CA -0.740 51.285 52.037 -0.019 0.000 0.688 43 A CB 1.313 20.297 19.000 -0.027 0.000 1.282 43 A HN 0.987 nan 8.150 nan 0.000 0.400 44 I N 1.654 122.222 120.570 -0.003 0.000 2.556 44 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 44 I C -0.281 175.806 176.117 -0.050 0.000 1.114 44 I CA 0.371 61.665 61.300 -0.009 0.000 1.418 44 I CB 0.837 38.870 38.000 0.054 0.000 1.394 44 I HN 0.677 nan 8.210 nan 0.000 0.552 45 D N 5.235 125.582 120.400 -0.089 0.000 2.505 45 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 45 D C -0.231 175.972 176.300 -0.162 0.000 1.164 45 D CA -0.715 53.225 54.000 -0.099 0.000 0.870 45 D CB 0.768 41.533 40.800 -0.058 0.000 1.160 45 D HN 0.531 nan 8.370 nan 0.000 0.549 46 N N 3.418 122.003 118.700 -0.192 0.000 2.338 46 N HA 0.241 4.981 4.740 -0.000 0.000 0.251 46 N C 0.166 175.606 175.510 -0.116 0.000 1.199 46 N CA -0.192 52.724 53.050 -0.224 0.000 0.879 46 N CB 0.190 38.463 38.487 -0.358 0.000 1.159 46 N HN 0.420 nan 8.380 nan 0.000 0.514 47 I N -1.493 119.033 120.570 -0.074 0.000 3.570 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.270 47 I C 0.761 176.864 176.117 -0.023 0.000 1.162 47 I CA 0.295 61.573 61.300 -0.036 0.000 1.413 47 I CB 0.529 38.518 38.000 -0.018 0.000 1.437 47 I HN 0.291 nan 8.210 nan 0.000 0.457 48 G N 2.091 110.878 108.800 -0.021 0.000 2.321 48 G HA2 0.078 4.038 3.960 -0.000 0.000 0.177 48 G HA3 0.078 4.038 3.960 -0.000 0.000 0.177 48 G C -0.073 174.831 174.900 0.008 0.000 1.072 48 G CA -0.254 44.842 45.100 -0.005 0.000 0.768 48 G HN 0.432 nan 8.290 nan 0.000 0.481 49 A N 0.277 123.101 122.820 0.006 0.000 2.354 49 A HA 0.823 5.143 4.320 -0.000 0.000 0.281 49 A C 1.045 178.642 177.584 0.022 0.000 1.174 49 A CA 0.649 52.698 52.037 0.021 0.000 0.828 49 A CB 0.698 19.709 19.000 0.020 0.000 1.099 49 A HN 1.634 nan 8.150 nan 0.000 0.516 50 G N 0.919 109.739 108.800 0.035 0.000 2.531 50 G HA2 0.501 4.461 3.960 -0.000 0.000 0.313 50 G HA3 0.501 4.461 3.960 -0.000 0.000 0.313 50 G C 0.075 175.000 174.900 0.042 0.000 1.238 50 G CA -0.374 44.746 45.100 0.034 0.000 0.994 50 G HN 0.659 nan 8.290 nan 0.000 0.493 51 T N -0.156 114.420 114.554 0.036 0.000 2.934 51 T HA 0.374 4.724 4.350 -0.000 0.000 0.306 51 T C 1.567 176.307 174.700 0.065 0.000 1.042 51 T CA 1.766 63.890 62.100 0.039 0.000 1.145 51 T CB 0.692 69.578 68.868 0.030 0.000 0.982 51 T HN 1.802 nan 8.240 nan 0.000 0.544 52 G N 2.699 111.545 108.800 0.077 0.000 2.225 52 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 52 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 52 G C 0.015 175.044 174.900 0.215 0.000 0.988 52 G CA -0.012 45.167 45.100 0.132 0.000 0.625 52 G HN 0.701 nan 8.290 nan 0.000 0.527 53 E N -0.532 119.774 120.200 0.177 0.000 2.343 53 E HA 0.408 4.758 4.350 -0.000 0.000 0.269 53 E C -0.402 176.365 176.600 0.278 0.000 1.047 53 E CA -0.728 55.813 56.400 0.235 0.000 0.874 53 E CB 0.662 30.451 29.700 0.149 0.000 1.033 53 E HN 0.253 nan 8.360 nan 0.000 0.409 54 W N 2.099 123.359 121.300 -0.066 0.000 2.365 54 W HA 0.316 4.976 4.660 -0.000 0.000 0.316 54 W C -0.236 176.235 176.519 -0.080 0.000 1.164 54 W CA -0.496 56.741 57.345 -0.179 0.000 1.204 54 W CB 0.807 29.997 29.460 -0.451 0.000 1.213 54 W HN 0.184 nan 8.180 nan 0.000 0.539 55 V N 1.921 121.880 119.914 0.075 0.000 3.040 55 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 55 V C -1.347 174.756 176.094 0.016 0.000 1.115 55 V CA -1.485 60.843 62.300 0.046 0.000 0.998 55 V CB 1.656 33.483 31.823 0.007 0.000 1.042 55 V HN 0.314 nan 8.190 nan 0.000 0.433 56 L N 2.645 123.883 121.223 0.024 0.000 2.309 56 L HA 0.737 5.077 4.340 -0.000 0.000 0.282 56 L C -0.726 176.142 176.870 -0.004 0.000 1.036 56 L CA -0.172 54.676 54.840 0.014 0.000 0.806 56 L CB 1.059 43.136 42.059 0.030 0.000 1.220 56 L HN 0.752 nan 8.230 nan 0.000 0.429 57 L N 5.200 126.413 121.223 -0.016 0.000 2.354 57 L HA 0.731 5.071 4.340 -0.000 0.000 0.269 57 L C -0.850 176.014 176.870 -0.010 0.000 1.005 57 L CA -1.001 53.829 54.840 -0.018 0.000 0.819 57 L CB 2.114 44.152 42.059 -0.035 0.000 1.311 57 L HN 0.436 nan 8.230 nan 0.000 0.423 58 V N 1.307 121.219 119.914 -0.005 0.000 2.823 58 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 58 V C -0.444 175.649 176.094 -0.001 0.000 1.072 58 V CA -0.188 62.112 62.300 -0.001 0.000 0.937 58 V CB 2.431 34.258 31.823 0.007 0.000 1.013 58 V HN 0.897 nan 8.190 nan 0.000 0.430 59 S N 4.178 119.876 115.700 -0.003 0.000 2.568 59 S HA 1.042 5.512 4.470 -0.000 0.000 0.302 59 S C 0.080 174.680 174.600 -0.001 0.000 1.082 59 S CA 0.051 58.249 58.200 -0.004 0.000 1.009 59 S CB 1.564 64.759 63.200 -0.009 0.000 1.069 59 S HN 2.420 nan 8.310 nan 0.000 0.500 60 G N 0.840 109.639 108.800 -0.000 0.000 2.342 60 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 60 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 60 G C 0.522 175.424 174.900 0.002 0.000 1.243 60 G CA -0.011 45.089 45.100 -0.000 0.000 1.083 60 G HN 1.228 nan 8.290 nan 0.000 0.500 61 S N -0.480 115.222 115.700 0.002 0.000 2.423 61 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 61 S C 2.576 177.180 174.600 0.006 0.000 1.014 61 S CA 2.209 60.410 58.200 0.002 0.000 0.965 61 S CB -0.551 62.650 63.200 0.001 0.000 0.785 61 S HN 1.116 nan 8.310 nan 0.000 0.495 62 S N 1.774 117.480 115.700 0.009 0.000 2.392 62 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 62 S C 2.166 176.781 174.600 0.025 0.000 1.041 62 S CA 1.195 59.404 58.200 0.015 0.000 1.026 62 S CB -0.763 62.445 63.200 0.013 0.000 0.845 62 S HN 0.734 nan 8.310 nan 0.000 0.465 63 A N 1.741 124.577 122.820 0.026 0.000 1.940 63 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 63 A C 2.150 179.770 177.584 0.060 0.000 1.176 63 A CA 1.363 53.426 52.037 0.044 0.000 0.631 63 A CB -0.465 18.555 19.000 0.033 0.000 0.814 63 A HN 0.285 nan 8.150 nan 0.000 0.446 64 R N -0.723 119.789 120.500 0.020 0.000 2.119 64 R HA -0.028 4.312 4.340 -0.000 0.000 0.222 64 R C 1.744 178.020 176.300 -0.039 0.000 1.088 64 R CA 1.049 57.135 56.100 -0.024 0.000 0.984 64 R CB -0.305 29.980 30.300 -0.026 0.000 0.884 64 R HN 0.538 nan 8.270 nan 0.000 0.447 65 Q N -0.229 119.572 119.800 0.002 0.000 2.436 65 Q HA 0.036 4.376 4.340 -0.000 0.000 0.209 65 Q C 1.737 177.766 176.000 0.048 0.000 0.965 65 Q CA 0.860 56.669 55.803 0.010 0.000 0.910 65 Q CB 0.049 28.795 28.738 0.013 0.000 0.980 65 Q HN 0.294 nan 8.270 nan 0.000 0.491 66 A N 1.545 124.425 122.820 0.101 0.000 2.024 66 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 66 A C 0.914 178.647 177.584 0.250 0.000 1.164 66 A CA 1.694 53.829 52.037 0.164 0.000 0.643 66 A CB -0.305 18.814 19.000 0.199 0.000 0.806 66 A HN 0.564 nan 8.150 nan 0.000 0.451 76 L N -0.541 120.677 121.223 -0.008 0.000 2.395 76 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 76 L C 0.127 176.996 176.870 -0.001 0.000 1.133 76 L CA -0.701 54.133 54.840 -0.010 0.000 0.812 76 L CB 1.289 43.334 42.059 -0.023 0.000 1.125 76 L HN 0.608 nan 8.230 nan 0.000 0.452 77 C N 3.114 122.415 119.300 0.001 0.000 2.608 77 C HA 0.466 4.926 4.460 -0.000 0.000 0.325 77 C C -0.332 174.659 174.990 0.001 0.000 1.147 77 C CA -0.709 58.315 59.018 0.010 0.000 1.359 77 C CB 1.470 29.229 27.740 0.032 0.000 1.912 77 C HN 0.615 nan 8.230 nan 0.000 0.466 78 V N 8.773 128.683 119.914 -0.006 0.000 2.427 78 V HA 0.363 4.483 4.120 -0.000 0.000 0.268 78 V C 0.818 176.913 176.094 0.000 0.000 1.046 78 V CA 0.399 62.695 62.300 -0.007 0.000 0.970 78 V CB 0.766 32.580 31.823 -0.014 0.000 1.001 78 V HN 0.808 nan 8.190 nan 0.000 0.476 79 I N 4.657 125.231 120.570 0.008 0.000 4.057 79 I HA 0.700 4.870 4.170 -0.000 0.000 0.334 79 I C 0.694 176.821 176.117 0.015 0.000 1.308 79 I CA 0.282 61.589 61.300 0.013 0.000 1.125 79 I CB 0.188 38.198 38.000 0.016 0.000 1.034 79 I HN 0.674 nan 8.210 nan 0.000 0.401 80 G N 1.438 110.249 108.800 0.019 0.000 2.579 80 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 80 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 80 G C -1.485 173.439 174.900 0.041 0.000 1.484 80 G CA -0.551 44.565 45.100 0.027 0.000 0.813 80 G HN -0.043 nan 8.290 nan 0.000 0.515 81 I N 0.778 121.377 120.570 0.048 0.000 2.428 81 I HA 0.429 4.599 4.170 -0.000 0.000 0.296 81 I C 0.376 176.548 176.117 0.092 0.000 0.985 81 I CA -1.021 60.323 61.300 0.073 0.000 1.260 81 I CB 1.435 39.474 38.000 0.064 0.000 1.389 81 I HN 0.156 nan 8.210 nan 0.000 0.484 82 V N 5.890 125.894 119.914 0.151 0.000 2.407 82 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 82 V C 0.823 177.024 176.094 0.179 0.000 1.037 82 V CA -0.314 62.095 62.300 0.182 0.000 0.900 82 V CB 1.331 33.322 31.823 0.280 0.000 0.983 82 V HN 0.690 nan 8.190 nan 0.000 0.459 83 D N 3.091 123.516 120.400 0.042 0.000 2.323 83 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 83 D C 0.621 176.692 176.300 -0.381 0.000 0.973 83 D CA 0.658 54.577 54.000 -0.135 0.000 0.890 83 D CB 0.995 41.706 40.800 -0.148 0.000 1.011 83 D HN 0.873 nan 8.370 nan 0.000 0.499 84 E N -0.557 119.512 120.200 -0.218 0.000 2.388 84 E HA 0.417 4.767 4.350 -0.000 0.000 0.281 84 E C -1.788 174.804 176.600 -0.013 0.000 1.046 84 E CA -0.782 55.443 56.400 -0.291 0.000 0.825 84 E CB 1.680 31.096 29.700 -0.475 0.000 1.243 84 E HN -0.262 nan 8.360 nan 0.000 0.438 85 V N 1.757 121.705 119.914 0.057 0.000 2.588 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 85 V C -0.770 175.370 176.094 0.076 0.000 1.042 85 V CA -0.780 61.589 62.300 0.114 0.000 0.877 85 V CB 1.724 33.677 31.823 0.216 0.000 0.996 85 V HN 0.615 nan 8.190 nan 0.000 0.425 86 V N 3.293 123.245 119.914 0.063 0.000 2.540 86 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 86 V C -0.187 175.940 176.094 0.055 0.000 1.035 86 V CA -0.106 62.225 62.300 0.051 0.000 0.873 86 V CB 2.011 33.854 31.823 0.033 0.000 0.992 86 V HN 0.918 nan 8.190 nan 0.000 0.428 87 S N 2.527 118.259 115.700 0.055 0.000 2.550 87 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 87 S C 0.542 175.166 174.600 0.041 0.000 1.145 87 S CA 0.396 58.627 58.200 0.051 0.000 0.852 87 S CB 1.671 64.909 63.200 0.064 0.000 1.119 87 S HN 2.045 nan 8.310 nan 0.000 0.465 88 G N 1.554 110.374 108.800 0.034 0.000 2.233 88 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.270 88 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.270 88 G C 1.352 176.266 174.900 0.024 0.000 1.011 88 G CA 1.054 46.171 45.100 0.028 0.000 0.762 88 G HN 2.226 nan 8.290 nan 0.000 0.511 89 G N -1.764 107.050 108.800 0.023 0.000 2.148 89 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.254 89 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.254 89 G C 0.066 174.978 174.900 0.019 0.000 0.981 89 G CA 1.453 46.565 45.100 0.019 0.000 0.670 89 G HN 1.549 nan 8.290 nan 0.000 0.528 90 Q N -0.517 119.298 119.800 0.025 0.000 2.389 90 Q HA 0.564 4.904 4.340 -0.000 0.000 0.277 90 Q C -0.328 175.691 176.000 0.032 0.000 1.082 90 Q CA -0.848 54.969 55.803 0.024 0.000 0.810 90 Q CB 2.432 31.185 28.738 0.025 0.000 1.374 90 Q HN 0.237 nan 8.270 nan 0.000 0.422 91 V N 5.764 125.694 119.914 0.025 0.000 2.439 91 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 91 V C 1.132 177.249 176.094 0.039 0.000 1.040 91 V CA 0.411 62.728 62.300 0.028 0.000 1.002 91 V CB 0.170 32.002 31.823 0.016 0.000 1.000 91 V HN 0.748 nan 8.190 nan 0.000 0.477 92 I N 1.836 122.447 120.570 0.069 0.000 3.956 92 I HA 0.526 4.696 4.170 -0.000 0.000 0.333 92 I C 0.112 176.314 176.117 0.142 0.000 1.302 92 I CA 0.315 61.680 61.300 0.109 0.000 1.122 92 I CB 0.277 38.366 38.000 0.149 0.000 1.013 92 I HN 0.480 nan 8.210 nan 0.000 0.405 93 F N 1.630 121.493 119.950 -0.144 0.000 2.680 93 F HA 0.515 5.042 4.527 -0.000 0.000 0.315 93 F C -1.964 173.677 175.800 -0.265 0.000 1.099 93 F CA -0.654 57.138 58.000 -0.346 0.000 1.033 93 F CB 1.119 39.590 39.000 -0.882 0.000 1.285 93 F HN -0.026 nan 8.300 nan 0.000 0.457 94 H N 5.733 123.861 119.070 -1.569 0.000 2.947 94 H HA 0.275 4.831 4.556 -0.000 0.000 0.354 94 H C -0.096 174.464 175.328 -1.280 0.000 1.085 94 H CA -0.504 54.844 56.048 -1.167 0.000 1.253 94 H CB 2.460 31.903 29.762 -0.533 0.000 1.757 94 H HN 0.939 nan 8.280 nan 0.000 0.523 95 K N 2.889 122.745 120.400 -0.906 0.000 2.160 95 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 95 K C 0.630 177.155 176.600 -0.126 0.000 1.047 95 K CA 0.831 56.884 56.287 -0.389 0.000 0.930 95 K CB 0.264 32.653 32.500 -0.185 0.000 0.720 95 K HN 0.230 nan 8.250 nan 0.000 0.450 96 L N 2.468 123.737 121.223 0.076 0.000 2.939 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.239 96 L C 0.154 176.962 176.870 -0.103 0.000 1.325 96 L CA 0.672 55.507 54.840 -0.008 0.000 1.170 96 L CB -1.581 40.458 42.059 -0.035 0.000 1.538 96 L HN 0.241 nan 8.230 nan 0.000 0.452 97 E N 0.000 120.127 120.200 -0.121 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 97 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440