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 2ibo_1_A DATA FIRST_RESID 2 DATA SEQUENCE KASIALQVLP LVQGIDRIAV IDQVIAYLQT QEVTXVVTPF ETVLEGEFDE DATA SEQUENCE LXRILKEALE VAGQEADNVF ANVKINVGEI LSIDEKLEK 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 0.000 176.631 176.600 0.051 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.511 32.500 0.019 0.000 1.064 3 A N 1.091 123.963 122.820 0.087 0.000 2.604 3 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 3 A C -1.571 176.072 177.584 0.099 0.000 1.067 3 A CA -0.604 51.503 52.037 0.117 0.000 0.683 3 A CB 2.180 21.358 19.000 0.296 0.000 1.281 3 A HN 0.362 nan 8.150 nan 0.000 0.407 4 S N 0.619 116.372 115.700 0.088 0.000 2.536 4 S HA 0.765 5.235 4.470 -0.000 0.000 0.287 4 S C -1.327 173.319 174.600 0.077 0.000 1.101 4 S CA -0.485 57.755 58.200 0.067 0.000 0.950 4 S CB 0.691 63.917 63.200 0.043 0.000 1.056 4 S HN 0.587 nan 8.310 nan 0.000 0.481 5 I N 3.104 123.713 120.570 0.065 0.000 2.498 5 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 5 I C -0.068 176.076 176.117 0.046 0.000 1.032 5 I CA -0.723 60.614 61.300 0.061 0.000 1.073 5 I CB 1.337 39.370 38.000 0.056 0.000 1.251 5 I HN 0.758 nan 8.210 nan 0.000 0.426 6 A N 6.823 129.670 122.820 0.045 0.000 2.303 6 A HA 0.782 5.101 4.320 -0.000 0.000 0.320 6 A C -1.230 176.381 177.584 0.044 0.000 1.192 6 A CA -0.465 51.598 52.037 0.045 0.000 0.821 6 A CB 1.333 20.360 19.000 0.046 0.000 1.188 6 A HN 0.568 nan 8.150 nan 0.000 0.492 7 L N 1.631 122.882 121.223 0.047 0.000 2.365 7 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 7 L C -0.415 176.490 176.870 0.059 0.000 1.000 7 L CA -0.067 54.798 54.840 0.043 0.000 0.819 7 L CB 1.981 44.063 42.059 0.037 0.000 1.284 7 L HN 0.787 nan 8.230 nan 0.000 0.418 8 Q N 3.918 123.756 119.800 0.062 0.000 2.274 8 Q HA 0.603 4.943 4.340 -0.000 0.000 0.268 8 Q C -2.085 173.963 176.000 0.081 0.000 1.015 8 Q CA -0.681 55.177 55.803 0.092 0.000 0.775 8 Q CB 2.122 30.944 28.738 0.141 0.000 1.256 8 Q HN 0.577 nan 8.270 nan 0.000 0.442 9 V N 5.920 125.880 119.914 0.077 0.000 2.347 9 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 9 V C -0.302 175.856 176.094 0.105 0.000 1.021 9 V CA -0.510 61.833 62.300 0.072 0.000 0.847 9 V CB 1.386 33.237 31.823 0.045 0.000 0.990 9 V HN 0.757 nan 8.190 nan 0.000 0.444 10 L N 8.262 129.582 121.223 0.161 0.000 2.335 10 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 10 L C -2.271 174.688 176.870 0.149 0.000 1.037 10 L CA -1.521 53.418 54.840 0.165 0.000 0.895 10 L CB 1.855 44.044 42.059 0.218 0.000 1.266 10 L HN 0.429 nan 8.230 nan 0.000 0.439 11 P HA 0.112 nan 4.420 nan 0.000 0.280 11 P C -0.394 176.944 177.300 0.065 0.000 1.244 11 P CA -0.245 62.900 63.100 0.075 0.000 0.784 11 P CB 1.330 33.059 31.700 0.048 0.000 0.913 12 L N 3.698 124.959 121.223 0.063 0.000 2.598 12 L HA 0.326 4.666 4.340 -0.000 0.000 0.241 12 L C 0.075 176.962 176.870 0.028 0.000 1.244 12 L CA -0.393 54.472 54.840 0.041 0.000 1.198 12 L CB 0.009 42.092 42.059 0.040 0.000 1.448 12 L HN 0.114 nan 8.230 nan 0.000 0.406 13 V N -0.300 119.629 119.914 0.025 0.000 3.114 13 V HA 0.283 4.403 4.120 -0.000 0.000 0.308 13 V C 0.135 176.238 176.094 0.014 0.000 1.168 13 V CA -0.877 61.434 62.300 0.018 0.000 1.015 13 V CB 2.449 34.283 31.823 0.018 0.000 1.050 13 V HN 0.374 nan 8.190 nan 0.000 0.433 14 Q N 1.115 120.922 119.800 0.010 0.000 3.363 14 Q HA 0.096 4.436 4.340 -0.000 0.000 0.251 14 Q C 1.497 177.502 176.000 0.008 0.000 1.227 14 Q CA 1.526 57.333 55.803 0.008 0.000 1.351 14 Q CB -0.531 28.210 28.738 0.006 0.000 1.568 14 Q HN 0.945 nan 8.270 nan 0.000 0.722 15 G N -0.193 108.610 108.800 0.005 0.000 2.654 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 15 G C 1.286 176.189 174.900 0.005 0.000 1.310 15 G CA 0.597 45.700 45.100 0.004 0.000 0.866 15 G HN 0.583 nan 8.290 nan 0.000 0.558 16 I N 0.937 121.509 120.570 0.004 0.000 2.236 16 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 16 I C 1.844 177.964 176.117 0.005 0.000 1.102 16 I CA 2.180 63.482 61.300 0.004 0.000 1.365 16 I CB -0.117 37.885 38.000 0.003 0.000 1.051 16 I HN 0.146 nan 8.210 nan 0.000 0.420 17 D N 0.714 121.118 120.400 0.006 0.000 2.219 17 D HA -0.214 4.426 4.640 -0.000 0.000 0.205 17 D C 2.168 178.475 176.300 0.010 0.000 0.970 17 D CA 1.576 55.581 54.000 0.008 0.000 0.851 17 D CB -0.235 40.570 40.800 0.008 0.000 0.943 17 D HN 0.640 nan 8.370 nan 0.000 0.488 18 R N 1.422 121.929 120.500 0.012 0.000 2.100 18 R HA 0.040 4.380 4.340 -0.000 0.000 0.220 18 R C 2.584 178.892 176.300 0.013 0.000 1.091 18 R CA 0.603 56.712 56.100 0.015 0.000 0.986 18 R CB -1.024 29.287 30.300 0.017 0.000 0.888 18 R HN 0.246 nan 8.270 nan 0.000 0.444 19 I N -1.198 119.378 120.570 0.009 0.000 2.700 19 I HA 0.056 4.226 4.170 -0.000 0.000 0.261 19 I C 2.048 178.171 176.117 0.009 0.000 1.219 19 I CA 1.276 62.580 61.300 0.007 0.000 1.463 19 I CB -0.286 37.716 38.000 0.003 0.000 1.092 19 I HN 0.259 nan 8.210 nan 0.000 0.452 20 A N 2.023 124.849 122.820 0.010 0.000 1.887 20 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 20 A C 2.444 180.037 177.584 0.014 0.000 1.198 20 A CA 1.329 53.373 52.037 0.011 0.000 0.628 20 A CB -0.939 18.067 19.000 0.009 0.000 0.847 20 A HN 0.392 nan 8.150 nan 0.000 0.449 21 V N -0.932 118.991 119.914 0.014 0.000 2.407 21 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 21 V C 2.140 178.248 176.094 0.022 0.000 1.055 21 V CA 2.151 64.460 62.300 0.016 0.000 1.049 21 V CB -0.833 31.000 31.823 0.016 0.000 0.662 21 V HN 0.467 nan 8.190 nan 0.000 0.455 22 I N 0.507 121.090 120.570 0.022 0.000 2.202 22 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 22 I C 2.527 178.659 176.117 0.026 0.000 1.091 22 I CA 2.082 63.397 61.300 0.025 0.000 1.368 22 I CB -0.582 37.429 38.000 0.019 0.000 1.058 22 I HN 0.296 nan 8.210 nan 0.000 0.410 23 D N 0.400 120.812 120.400 0.021 0.000 2.123 23 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 23 D C 2.291 178.611 176.300 0.033 0.000 0.992 23 D CA 1.078 55.091 54.000 0.021 0.000 0.833 23 D CB -0.228 40.581 40.800 0.015 0.000 0.954 23 D HN 0.287 nan 8.370 nan 0.000 0.455 24 Q N 0.172 119.993 119.800 0.035 0.000 2.084 24 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 24 Q C 2.496 178.546 176.000 0.083 0.000 0.978 24 Q CA 0.568 56.401 55.803 0.049 0.000 0.844 24 Q CB -0.489 28.268 28.738 0.031 0.000 0.898 24 Q HN 0.255 nan 8.270 nan 0.000 0.426 25 V N 1.221 121.179 119.914 0.073 0.000 2.427 25 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 25 V C 2.336 178.505 176.094 0.125 0.000 1.051 25 V CA 1.041 63.407 62.300 0.109 0.000 1.048 25 V CB -0.429 31.437 31.823 0.071 0.000 0.666 25 V HN 0.253 nan 8.190 nan 0.000 0.456 26 I N 0.648 121.261 120.570 0.072 0.000 2.163 26 I HA -0.199 3.970 4.170 -0.000 0.000 0.240 26 I C 2.760 178.896 176.117 0.032 0.000 1.081 26 I CA 1.916 63.242 61.300 0.043 0.000 1.353 26 I CB -1.454 36.560 38.000 0.024 0.000 1.054 26 I HN 0.315 nan 8.210 nan 0.000 0.407 27 A N 0.487 123.333 122.820 0.044 0.000 1.883 27 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 27 A C 2.374 179.975 177.584 0.029 0.000 1.186 27 A CA 1.943 53.999 52.037 0.032 0.000 0.624 27 A CB -1.321 17.705 19.000 0.044 0.000 0.822 27 A HN 0.508 nan 8.150 nan 0.000 0.444 28 Y N 0.146 120.443 120.300 -0.005 0.000 2.097 28 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 28 Y C 1.926 177.822 175.900 -0.007 0.000 1.152 28 Y CA 1.863 59.959 58.100 -0.007 0.000 1.136 28 Y CB -0.571 37.884 38.460 -0.008 0.000 0.975 28 Y HN 0.180 nan 8.280 nan 0.000 0.498 29 L N 0.974 122.037 121.223 -0.266 0.000 2.043 29 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 29 L C 2.493 179.204 176.870 -0.265 0.000 1.075 29 L CA 1.987 56.641 54.840 -0.309 0.000 0.752 29 L CB -1.374 40.650 42.059 -0.059 0.000 0.891 29 L HN 0.398 nan 8.230 nan 0.000 0.432 30 Q N -1.799 117.905 119.800 -0.160 0.000 2.226 30 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 30 Q C 2.043 177.957 176.000 -0.143 0.000 0.975 30 Q CA 1.760 57.494 55.803 -0.115 0.000 0.866 30 Q CB -0.237 28.462 28.738 -0.064 0.000 0.915 30 Q HN 0.463 nan 8.270 nan 0.000 0.440 31 T N 0.663 115.094 114.554 -0.205 0.000 2.833 31 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 31 T C 0.672 175.250 174.700 -0.205 0.000 1.054 31 T CA 0.680 62.668 62.100 -0.187 0.000 1.135 31 T CB 0.057 68.808 68.868 -0.194 0.000 0.869 31 T HN 0.179 nan 8.240 nan 0.000 0.466 32 Q N 1.465 121.086 119.800 -0.299 0.000 2.417 32 Q HA 0.187 4.527 4.340 -0.000 0.000 0.241 32 Q C 0.091 176.018 176.000 -0.122 0.000 1.008 32 Q CA 0.203 55.879 55.803 -0.212 0.000 0.901 32 Q CB 0.360 28.947 28.738 -0.251 0.000 1.259 32 Q HN 0.465 nan 8.270 nan 0.000 0.489 33 E N 0.527 120.679 120.200 -0.080 0.000 2.325 33 E HA 0.246 4.596 4.350 -0.000 0.000 0.295 33 E C -0.659 175.915 176.600 -0.043 0.000 1.461 33 E CA -0.155 56.214 56.400 -0.053 0.000 1.698 33 E CB 0.538 30.217 29.700 -0.036 0.000 1.496 33 E HN 0.100 nan 8.360 nan 0.000 0.474 34 V N 0.540 120.422 119.914 -0.053 0.000 2.823 34 V HA 0.295 4.415 4.120 -0.000 0.000 0.312 34 V C 0.210 176.285 176.094 -0.030 0.000 1.072 34 V CA -0.460 61.818 62.300 -0.037 0.000 0.937 34 V CB 2.259 34.058 31.823 -0.040 0.000 1.013 34 V HN 0.280 nan 8.190 nan 0.000 0.430 38 V N 4.042 123.963 119.914 0.010 0.000 2.385 38 V HA 0.622 4.742 4.120 -0.000 0.000 0.269 38 V C 0.798 176.901 176.094 0.016 0.000 1.043 38 V CA 0.311 62.619 62.300 0.013 0.000 0.906 38 V CB 1.481 33.307 31.823 0.004 0.000 0.995 38 V HN 1.100 nan 8.190 nan 0.000 0.467 39 T N 2.897 117.469 114.554 0.029 0.000 2.938 39 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 39 T C -1.644 173.071 174.700 0.024 0.000 1.028 39 T CA -2.001 60.121 62.100 0.038 0.000 1.005 39 T CB 1.753 70.661 68.868 0.066 0.000 1.157 39 T HN 0.379 nan 8.240 nan 0.000 0.550 40 P HA 0.025 nan 4.420 nan 0.000 0.217 40 P C 0.523 177.680 177.300 -0.239 0.000 1.148 40 P CA 1.154 64.188 63.100 -0.111 0.000 0.828 40 P CB -0.065 31.571 31.700 -0.107 0.000 0.783 41 F N -1.077 118.886 119.950 0.021 0.000 2.752 41 F HA 0.214 4.741 4.527 -0.000 0.000 0.310 41 F C 1.035 176.853 175.800 0.031 0.000 1.097 41 F CA -0.160 57.856 58.000 0.026 0.000 1.238 41 F CB 0.596 39.613 39.000 0.027 0.000 1.061 41 F HN -0.100 nan 8.300 nan 0.000 0.591 42 E N -1.264 119.049 120.200 0.188 0.000 2.412 42 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 42 E C -1.270 175.377 176.600 0.078 0.000 0.984 42 E CA -0.903 55.571 56.400 0.123 0.000 0.788 42 E CB 1.693 31.466 29.700 0.122 0.000 1.277 42 E HN -0.253 nan 8.360 nan 0.000 0.455 43 T N 1.359 115.948 114.554 0.059 0.000 2.749 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 43 T C -0.445 174.279 174.700 0.040 0.000 0.970 43 T CA -0.514 61.611 62.100 0.042 0.000 0.980 43 T CB 1.040 69.928 68.868 0.034 0.000 0.924 43 T HN 0.306 nan 8.240 nan 0.000 0.456 44 V N 5.922 125.856 119.914 0.035 0.000 2.383 44 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 44 V C 0.009 176.118 176.094 0.024 0.000 1.036 44 V CA -0.640 61.679 62.300 0.032 0.000 0.889 44 V CB 0.826 32.669 31.823 0.032 0.000 0.985 44 V HN 0.703 nan 8.190 nan 0.000 0.459 45 L N 4.355 125.593 121.223 0.025 0.000 2.330 45 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 45 L C -0.150 176.735 176.870 0.025 0.000 1.013 45 L CA -0.468 54.383 54.840 0.018 0.000 0.816 45 L CB 2.072 44.140 42.059 0.016 0.000 1.287 45 L HN 0.609 nan 8.230 nan 0.000 0.435 46 E N 0.628 120.839 120.200 0.019 0.000 2.275 46 E HA 0.679 5.029 4.350 -0.000 0.000 0.270 46 E C -0.836 175.778 176.600 0.024 0.000 0.882 46 E CA -0.350 56.065 56.400 0.025 0.000 0.758 46 E CB 2.561 32.272 29.700 0.020 0.000 1.195 46 E HN 0.779 nan 8.360 nan 0.000 0.419 47 G N 2.728 111.550 108.800 0.037 0.000 2.344 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.282 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.282 47 G C -1.243 173.692 174.900 0.059 0.000 1.281 47 G CA -0.864 44.257 45.100 0.035 0.000 0.877 47 G HN 0.401 nan 8.290 nan 0.000 0.494 48 E N 0.039 120.271 120.200 0.054 0.000 2.384 48 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 48 E C 0.854 177.527 176.600 0.121 0.000 1.012 48 E CA -0.546 55.904 56.400 0.082 0.000 0.901 48 E CB 1.008 30.740 29.700 0.053 0.000 0.967 48 E HN 0.372 nan 8.360 nan 0.000 0.435 49 F N 3.613 123.565 119.950 0.003 0.000 2.091 49 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 49 F C 1.474 177.277 175.800 0.006 0.000 1.103 49 F CA 1.973 59.975 58.000 0.004 0.000 1.228 49 F CB 0.017 39.019 39.000 0.003 0.000 0.984 49 F HN 0.422 nan 8.300 nan 0.000 0.477 50 D N 0.198 120.557 120.400 -0.069 0.000 2.116 50 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 50 D C 2.262 178.468 176.300 -0.157 0.000 0.998 50 D CA 1.894 55.797 54.000 -0.161 0.000 0.836 50 D CB -0.590 40.189 40.800 -0.035 0.000 0.951 50 D HN 0.695 nan 8.370 nan 0.000 0.449 51 E N 0.463 120.616 120.200 -0.078 0.000 2.106 51 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 51 E C 1.140 177.699 176.600 -0.069 0.000 0.984 51 E CA 0.394 56.761 56.400 -0.055 0.000 0.806 51 E CB -0.284 29.403 29.700 -0.022 0.000 0.750 51 E HN 0.216 nan 8.360 nan 0.000 0.458 55 I N 2.293 122.883 120.570 0.033 0.000 2.286 55 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 55 I C 2.344 178.540 176.117 0.131 0.000 1.115 55 I CA 1.107 62.492 61.300 0.141 0.000 1.392 55 I CB -0.171 37.880 38.000 0.085 0.000 1.065 55 I HN 0.242 nan 8.210 nan 0.000 0.418 56 L N 1.367 122.611 121.223 0.035 0.000 2.012 56 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 56 L C 2.481 179.340 176.870 -0.018 0.000 1.073 56 L CA 1.983 56.830 54.840 0.012 0.000 0.748 56 L CB -0.757 41.289 42.059 -0.022 0.000 0.891 56 L HN 0.097 nan 8.230 nan 0.000 0.431 57 K N -1.026 119.350 120.400 -0.041 0.000 2.063 57 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 57 K C 2.132 178.674 176.600 -0.098 0.000 1.048 57 K CA 1.497 57.745 56.287 -0.064 0.000 0.928 57 K CB -0.123 32.339 32.500 -0.063 0.000 0.713 57 K HN 0.325 nan 8.250 nan 0.000 0.442 58 E N 0.332 120.463 120.200 -0.114 0.000 2.072 58 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 58 E C 1.888 178.219 176.600 -0.449 0.000 0.985 58 E CA 1.116 57.340 56.400 -0.294 0.000 0.801 58 E CB -0.194 29.305 29.700 -0.334 0.000 0.750 58 E HN 0.409 nan 8.360 nan 0.000 0.452 59 A N 1.166 123.834 122.820 -0.254 0.000 1.892 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 59 A C 2.425 179.940 177.584 -0.115 0.000 1.188 59 A CA 1.386 53.352 52.037 -0.117 0.000 0.631 59 A CB -0.797 18.277 19.000 0.123 0.000 0.822 59 A HN 0.252 nan 8.150 nan 0.000 0.447 60 L N -0.942 120.226 121.223 -0.093 0.000 2.093 60 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 60 L C 2.595 179.409 176.870 -0.094 0.000 1.085 60 L CA 1.511 56.304 54.840 -0.079 0.000 0.755 60 L CB -0.533 41.483 42.059 -0.071 0.000 0.904 60 L HN 0.496 nan 8.230 nan 0.000 0.435 61 E N -0.547 119.577 120.200 -0.127 0.000 2.106 61 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 61 E C 2.257 178.780 176.600 -0.128 0.000 0.984 61 E CA 1.068 57.396 56.400 -0.119 0.000 0.806 61 E CB -0.017 29.604 29.700 -0.133 0.000 0.750 61 E HN 0.271 nan 8.360 nan 0.000 0.458 62 V N 1.522 121.326 119.914 -0.184 0.000 2.261 62 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 62 V C 2.383 178.432 176.094 -0.076 0.000 1.047 62 V CA 1.933 64.143 62.300 -0.151 0.000 1.015 62 V CB -0.748 30.957 31.823 -0.197 0.000 0.642 62 V HN 0.322 nan 8.190 nan 0.000 0.446 63 A N 0.520 123.304 122.820 -0.061 0.000 1.940 63 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 63 A C 2.357 179.927 177.584 -0.023 0.000 1.176 63 A CA 1.975 53.996 52.037 -0.026 0.000 0.631 63 A CB -1.203 17.788 19.000 -0.015 0.000 0.814 63 A HN 0.569 nan 8.150 nan 0.000 0.446 64 G N -1.577 107.202 108.800 -0.036 0.000 2.509 64 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 64 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 64 G C 1.184 176.069 174.900 -0.024 0.000 1.124 64 G CA 0.815 45.899 45.100 -0.027 0.000 0.776 64 G HN 0.589 nan 8.290 nan 0.000 0.547 65 Q N -0.252 119.529 119.800 -0.031 0.000 2.465 65 Q HA 0.347 4.687 4.340 -0.000 0.000 0.361 65 Q C 0.542 176.531 176.000 -0.017 0.000 0.957 65 Q CA -0.068 55.720 55.803 -0.026 0.000 1.065 65 Q CB 0.242 28.959 28.738 -0.035 0.000 1.274 65 Q HN 0.390 nan 8.270 nan 0.000 0.421 66 E N -1.145 119.048 120.200 -0.010 0.000 2.566 66 E HA 0.309 4.659 4.350 -0.000 0.000 0.193 66 E C -1.300 175.302 176.600 0.002 0.000 0.945 66 E CA 0.406 56.803 56.400 -0.004 0.000 1.449 66 E CB 1.324 31.023 29.700 -0.002 0.000 1.654 66 E HN 0.318 nan 8.360 nan 0.000 0.844 67 A N -0.139 122.683 122.820 0.002 0.000 2.604 67 A HA 0.501 4.821 4.320 -0.000 0.000 0.295 67 A C -0.787 176.802 177.584 0.008 0.000 1.067 67 A CA -0.451 51.592 52.037 0.009 0.000 0.683 67 A CB 1.269 20.279 19.000 0.016 0.000 1.281 67 A HN 0.006 nan 8.150 nan 0.000 0.407 68 D N 0.354 120.761 120.400 0.011 0.000 2.305 68 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 68 D C -0.085 176.225 176.300 0.018 0.000 0.974 68 D CA 1.032 55.039 54.000 0.010 0.000 0.871 68 D CB 0.306 41.111 40.800 0.009 0.000 0.947 68 D HN 0.396 nan 8.370 nan 0.000 0.516 69 N N 0.374 119.090 118.700 0.027 0.000 2.531 69 N HA 0.256 4.996 4.740 -0.000 0.000 0.268 69 N C -1.543 174.002 175.510 0.059 0.000 1.023 69 N CA -0.179 52.896 53.050 0.043 0.000 0.896 69 N CB 2.301 40.815 38.487 0.045 0.000 1.233 69 N HN -0.216 nan 8.380 nan 0.000 0.512 70 V N 3.587 123.538 119.914 0.061 0.000 2.487 70 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 70 V C -0.629 175.525 176.094 0.100 0.000 1.028 70 V CA -0.822 61.519 62.300 0.068 0.000 0.860 70 V CB 1.538 33.374 31.823 0.021 0.000 0.991 70 V HN 0.450 nan 8.190 nan 0.000 0.427 71 F N 3.973 123.929 119.950 0.011 0.000 2.495 71 F HA 0.871 5.398 4.527 -0.000 0.000 0.327 71 F C 0.028 175.839 175.800 0.019 0.000 1.103 71 F CA -0.431 57.577 58.000 0.014 0.000 0.949 71 F CB 1.635 40.644 39.000 0.016 0.000 1.142 71 F HN 0.609 nan 8.300 nan 0.000 0.457 72 A N 4.730 127.056 122.820 -0.824 0.000 2.475 72 A HA 0.584 4.904 4.320 -0.000 0.000 0.301 72 A C -1.634 175.650 177.584 -0.499 0.000 1.059 72 A CA -0.926 50.866 52.037 -0.409 0.000 0.710 72 A CB 1.249 20.116 19.000 -0.220 0.000 1.288 72 A HN 0.874 nan 8.150 nan 0.000 0.408 73 N N 0.041 118.675 118.700 -0.110 0.000 2.400 73 N HA 0.612 5.352 4.740 -0.000 0.000 0.288 73 N C -1.231 174.269 175.510 -0.016 0.000 1.024 73 N CA -0.439 52.606 53.050 -0.009 0.000 0.894 73 N CB 2.075 40.639 38.487 0.128 0.000 1.173 73 N HN 0.384 nan 8.380 nan 0.000 0.487 74 V N 1.907 121.809 119.914 -0.020 0.000 2.789 74 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 74 V C -0.532 175.573 176.094 0.018 0.000 1.073 74 V CA -0.799 61.501 62.300 -0.001 0.000 0.921 74 V CB 2.120 33.933 31.823 -0.015 0.000 1.009 74 V HN 0.578 nan 8.190 nan 0.000 0.426 75 K N 4.181 124.599 120.400 0.030 0.000 2.292 75 K HA 0.749 5.069 4.320 -0.000 0.000 0.257 75 K C -1.348 175.280 176.600 0.046 0.000 0.940 75 K CA -0.462 55.845 56.287 0.034 0.000 0.811 75 K CB 2.184 34.703 32.500 0.031 0.000 1.120 75 K HN 0.534 nan 8.250 nan 0.000 0.428 76 I N 1.875 122.475 120.570 0.050 0.000 2.569 76 I HA 0.319 4.489 4.170 -0.000 0.000 0.296 76 I C -0.740 175.401 176.117 0.041 0.000 1.028 76 I CA -1.043 60.302 61.300 0.075 0.000 1.082 76 I CB 2.023 40.095 38.000 0.120 0.000 1.264 76 I HN 0.518 nan 8.210 nan 0.000 0.429 77 N N 5.280 124.003 118.700 0.039 0.000 2.519 77 N HA 0.528 5.268 4.740 -0.000 0.000 0.286 77 N C -1.359 174.139 175.510 -0.019 0.000 1.079 77 N CA -0.434 52.618 53.050 0.004 0.000 0.878 77 N CB 1.629 40.123 38.487 0.011 0.000 1.375 77 N HN 0.449 nan 8.380 nan 0.000 0.514 78 V N 0.706 120.568 119.914 -0.086 0.000 2.960 78 V HA 1.084 5.204 4.120 -0.000 0.000 0.315 78 V C 0.917 176.933 176.094 -0.129 0.000 1.087 78 V CA 0.042 62.245 62.300 -0.163 0.000 0.982 78 V CB 0.960 32.535 31.823 -0.414 0.000 1.039 78 V HN 0.890 nan 8.190 nan 0.000 0.437 79 G N 1.636 110.365 108.800 -0.118 0.000 2.416 79 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.203 79 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.203 79 G C -0.472 174.401 174.900 -0.045 0.000 1.227 79 G CA -0.116 44.935 45.100 -0.081 0.000 1.041 79 G HN 0.949 nan 8.290 nan 0.000 0.546 80 E N 1.165 121.345 120.200 -0.034 0.000 1.842 80 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 80 E C 0.633 177.223 176.600 -0.017 0.000 1.171 80 E CA 0.149 56.536 56.400 -0.020 0.000 1.127 80 E CB -0.462 29.227 29.700 -0.017 0.000 1.100 80 E HN 0.665 nan 8.360 nan 0.000 0.456 81 I N -1.155 119.407 120.570 -0.014 0.000 2.566 81 I HA 0.300 4.470 4.170 -0.000 0.000 0.303 81 I C -0.150 175.967 176.117 -0.002 0.000 0.983 81 I CA -1.080 60.215 61.300 -0.008 0.000 1.235 81 I CB 0.605 38.601 38.000 -0.007 0.000 1.386 81 I HN -0.106 nan 8.210 nan 0.000 0.494 82 L N 3.946 125.169 121.223 0.000 0.000 2.436 82 L HA 0.436 4.775 4.340 -0.000 0.000 0.265 82 L C 0.976 177.850 176.870 0.006 0.000 1.168 82 L CA 0.343 55.185 54.840 0.003 0.000 0.815 82 L CB 0.637 42.697 42.059 0.002 0.000 1.109 82 L HN 0.948 nan 8.230 nan 0.000 0.462 83 S N 1.581 117.285 115.700 0.007 0.000 2.624 83 S HA 0.341 4.811 4.470 -0.000 0.000 0.263 83 S C 1.330 175.936 174.600 0.010 0.000 1.287 83 S CA -0.568 57.638 58.200 0.010 0.000 0.990 83 S CB 0.357 63.562 63.200 0.008 0.000 0.950 83 S HN 0.490 nan 8.310 nan 0.000 0.561 84 I N 0.511 121.089 120.570 0.012 0.000 2.208 84 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 84 I C 2.075 178.199 176.117 0.010 0.000 1.097 84 I CA 1.793 63.101 61.300 0.013 0.000 1.363 84 I CB -0.671 37.337 38.000 0.013 0.000 1.051 84 I HN 0.665 nan 8.210 nan 0.000 0.413 85 D N 0.735 121.140 120.400 0.009 0.000 2.117 85 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 85 D C 2.158 178.462 176.300 0.007 0.000 0.987 85 D CA 1.234 55.239 54.000 0.007 0.000 0.829 85 D CB -0.006 40.797 40.800 0.006 0.000 0.961 85 D HN 0.373 nan 8.370 nan 0.000 0.460 86 E N 0.131 120.334 120.200 0.006 0.000 2.046 86 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 86 E C 2.034 178.638 176.600 0.006 0.000 0.982 86 E CA 0.757 57.161 56.400 0.005 0.000 0.800 86 E CB 0.077 29.780 29.700 0.004 0.000 0.756 86 E HN 0.183 nan 8.360 nan 0.000 0.449 87 K N 0.804 121.209 120.400 0.007 0.000 2.032 87 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 87 K C 2.029 178.634 176.600 0.009 0.000 1.048 87 K CA 1.012 57.304 56.287 0.008 0.000 0.927 87 K CB -0.197 32.309 32.500 0.010 0.000 0.712 87 K HN 0.100 nan 8.250 nan 0.000 0.441 88 L N 1.198 122.427 121.223 0.010 0.000 2.551 88 L HA -0.127 4.213 4.340 -0.000 0.000 0.230 88 L C 0.501 177.376 176.870 0.008 0.000 1.163 88 L CA 0.782 55.628 54.840 0.010 0.000 0.826 88 L CB -0.160 41.905 42.059 0.011 0.000 0.943 88 L HN 0.178 nan 8.230 nan 0.000 0.452 89 E N 0.708 120.912 120.200 0.007 0.000 2.989 89 E HA 0.185 4.535 4.350 -0.000 0.000 0.224 89 E C 0.019 176.622 176.600 0.005 0.000 1.175 89 E CA -0.121 56.282 56.400 0.006 0.000 1.300 89 E CB 0.346 30.049 29.700 0.005 0.000 1.422 89 E HN 0.254 nan 8.360 nan 0.000 0.439 90 K N 0.000 120.403 120.400 0.005 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.290 56.287 0.005 0.000 0.838 90 K CB 0.000 32.503 32.500 0.005 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543