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 1tif_1_A DATA FIRST_RESID 3 DATA SEQUENCE KDFIINEQIR AREVRLIDQN GDQLGIKSKQ EALEIAARRN LDLVLVAPNA DATA SEQUENCE KPPVCRIMDY GKFRFEQQKK EKEARK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.300 176.600 -0.500 0.000 0.000 3 K CA 0.000 56.113 56.287 -0.289 0.000 0.000 3 K CB 0.000 32.419 32.500 -0.135 0.000 0.000 4 D N 1.005 121.254 120.400 -0.253 0.000 2.493 4 D HA -0.072 nan 4.640 nan 0.000 0.240 4 D C -1.558 174.597 176.300 -0.242 0.000 1.142 4 D CA 1.215 55.156 54.000 -0.098 0.000 0.872 4 D CB 0.286 41.091 40.800 0.009 0.000 1.173 4 D HN -0.207 8.067 8.370 -0.160 0.000 0.467 5 F N 3.686 123.748 119.950 0.188 0.000 2.561 5 F HA 0.297 nan 4.527 nan 0.000 0.321 5 F C -0.844 174.878 175.800 -0.131 0.000 1.065 5 F CA -1.213 56.793 58.000 0.010 0.000 0.934 5 F CB 3.325 42.303 39.000 -0.036 0.000 1.215 5 F HN -0.308 8.229 8.300 0.395 0.000 0.471 6 I N -2.625 117.996 120.570 0.085 0.000 2.532 6 I HA 0.633 nan 4.170 nan 0.000 0.292 6 I C -1.432 174.606 176.117 -0.131 0.000 1.014 6 I CA -0.749 60.529 61.300 -0.036 0.000 1.340 6 I CB 0.885 38.881 38.000 -0.008 0.000 1.422 6 I HN 0.382 8.685 8.210 0.154 0.000 0.528 7 I N -2.084 118.375 120.570 -0.185 0.000 3.145 7 I HA 0.736 nan 4.170 nan 0.000 0.313 7 I C -0.193 175.852 176.117 -0.120 0.000 1.122 7 I CA -1.808 59.366 61.300 -0.211 0.000 0.987 7 I CB 3.365 41.148 38.000 -0.362 0.000 1.236 7 I HN 0.410 8.869 8.210 -0.150 -0.339 0.453 8 N N 1.167 119.806 118.700 -0.101 0.000 1.150 8 N HA -0.481 nan 4.740 nan 0.000 0.130 8 N C 1.335 176.818 175.510 -0.045 0.000 0.650 8 N CA 2.538 55.552 53.050 -0.061 0.000 0.910 8 N CB -1.956 36.505 38.487 -0.043 0.000 1.255 8 N HN 0.768 8.970 8.380 -0.119 0.107 0.537 9 E N 1.439 121.620 120.200 -0.032 0.000 2.472 9 E HA -0.252 nan 4.350 nan 0.000 0.200 9 E C 1.485 178.071 176.600 -0.022 0.000 1.046 9 E CA 2.103 58.489 56.400 -0.023 0.000 0.871 9 E CB -0.625 29.066 29.700 -0.014 0.000 0.806 9 E HN 0.266 8.610 8.360 -0.027 0.000 0.533 10 Q N -2.442 117.341 119.800 -0.029 0.000 2.297 10 Q HA -0.235 nan 4.340 nan 0.000 0.204 10 Q C 0.868 176.854 176.000 -0.023 0.000 0.962 10 Q CA 0.758 56.547 55.803 -0.023 0.000 0.879 10 Q CB 0.380 29.102 28.738 -0.028 0.000 0.947 10 Q HN -0.524 7.665 8.270 -0.038 0.058 0.462 11 I N 0.380 120.931 120.570 -0.032 0.000 2.618 11 I HA -0.246 nan 4.170 nan 0.000 0.284 11 I C -0.081 176.024 176.117 -0.021 0.000 1.146 11 I CA 1.146 62.428 61.300 -0.029 0.000 1.425 11 I CB 0.181 38.156 38.000 -0.041 0.000 1.383 11 I HN -0.722 7.420 8.210 -0.039 0.044 0.562 12 R N 5.096 125.586 120.500 -0.016 0.000 2.308 12 R HA -0.016 nan 4.340 nan 0.000 0.202 12 R C -0.651 175.642 176.300 -0.012 0.000 0.898 12 R CA 0.112 56.205 56.100 -0.012 0.000 1.046 12 R CB -0.226 30.070 30.300 -0.007 0.000 1.026 12 R HN 0.338 8.599 8.270 -0.014 0.000 0.512 13 A N 0.832 123.643 122.820 -0.015 0.000 2.540 13 A HA -0.030 nan 4.320 nan 0.000 0.239 13 A C -0.210 177.365 177.584 -0.016 0.000 1.061 13 A CA -0.103 51.925 52.037 -0.015 0.000 0.758 13 A CB 0.173 19.162 19.000 -0.018 0.000 0.991 13 A HN -0.388 7.752 8.150 -0.017 0.000 0.502 14 R N 1.320 121.813 120.500 -0.013 0.000 2.075 14 R HA -0.160 nan 4.340 nan 0.000 0.232 14 R C -0.208 176.083 176.300 -0.015 0.000 1.126 14 R CA 2.099 58.191 56.100 -0.012 0.000 0.963 14 R CB 0.398 30.692 30.300 -0.010 0.000 0.858 14 R HN 0.387 8.650 8.270 -0.011 0.000 0.435 15 E N -2.861 117.330 120.200 -0.015 0.000 2.317 15 E HA 0.582 nan 4.350 nan 0.000 0.270 15 E C -1.701 174.886 176.600 -0.021 0.000 0.885 15 E CA -1.173 55.217 56.400 -0.017 0.000 0.760 15 E CB 3.885 33.576 29.700 -0.014 0.000 1.227 15 E HN -0.625 7.726 8.360 -0.014 0.000 0.434 16 V N -3.016 116.883 119.914 -0.025 0.000 3.078 16 V HA 0.749 nan 4.120 nan 0.000 0.311 16 V C -2.430 173.646 176.094 -0.031 0.000 1.138 16 V CA -3.137 59.145 62.300 -0.030 0.000 1.007 16 V CB 4.380 36.179 31.823 -0.040 0.000 1.045 16 V HN 0.922 9.097 8.190 -0.024 0.000 0.432 17 R N 1.038 121.518 120.500 -0.034 0.000 2.221 17 R HA 0.688 nan 4.340 nan 0.000 0.327 17 R C -2.158 174.117 176.300 -0.042 0.000 1.033 17 R CA -0.872 55.208 56.100 -0.032 0.000 0.887 17 R CB 1.852 32.134 30.300 -0.029 0.000 1.057 17 R HN 0.361 8.610 8.270 -0.036 0.000 0.455 18 L N 7.243 128.443 121.223 -0.039 0.000 2.295 18 L HA 0.761 nan 4.340 nan 0.000 0.285 18 L C -2.144 174.700 176.870 -0.043 0.000 1.035 18 L CA -0.916 53.897 54.840 -0.045 0.000 0.806 18 L CB 2.913 44.949 42.059 -0.039 0.000 1.214 18 L HN 0.664 8.875 8.230 -0.032 0.000 0.426 19 I N 5.510 126.048 120.570 -0.053 0.000 2.436 19 I HA 0.471 nan 4.170 nan 0.000 0.289 19 I C -1.710 174.378 176.117 -0.049 0.000 1.010 19 I CA -1.475 59.796 61.300 -0.048 0.000 1.098 19 I CB 2.695 40.662 38.000 -0.055 0.000 1.266 19 I HN 0.684 8.854 8.210 -0.066 0.000 0.434 20 D N 6.481 126.860 120.400 -0.036 0.000 2.433 20 D HA 0.058 nan 4.640 nan 0.000 0.255 20 D C 0.676 176.958 176.300 -0.029 0.000 1.226 20 D CA -0.984 52.997 54.000 -0.031 0.000 1.015 20 D CB 1.041 41.829 40.800 -0.021 0.000 1.091 20 D HN 0.432 8.785 8.370 -0.030 0.000 0.527 21 Q N -1.601 118.186 119.800 -0.020 0.000 2.368 21 Q HA -0.290 nan 4.340 nan 0.000 0.210 21 Q C -0.203 175.795 176.000 -0.003 0.000 0.982 21 Q CA 2.968 58.764 55.803 -0.011 0.000 0.884 21 Q CB -0.552 28.186 28.738 0.001 0.000 0.933 21 Q HN 0.448 8.707 8.270 -0.018 0.000 0.460 22 N N -1.985 116.713 118.700 -0.004 0.000 2.236 22 N HA 0.050 nan 4.740 nan 0.000 0.196 22 N C 0.053 175.562 175.510 -0.003 0.000 1.114 22 N CA -0.043 53.007 53.050 0.000 0.000 0.859 22 N CB 1.044 39.532 38.487 0.002 0.000 0.982 22 N HN -0.500 8.073 8.380 -0.008 -0.198 0.493 23 G N -0.497 108.297 108.800 -0.010 0.000 2.176 23 G HA2 -0.421 nan 3.960 nan 0.000 0.232 23 G HA3 -0.421 nan 3.960 nan 0.000 0.232 23 G C -0.978 173.915 174.900 -0.013 0.000 0.986 23 G CA -0.173 44.920 45.100 -0.011 0.000 0.643 23 G HN -0.234 7.952 8.290 -0.015 0.095 0.522 24 D N 1.475 121.868 120.400 -0.013 0.000 2.383 24 D HA -0.039 nan 4.640 nan 0.000 0.252 24 D C -0.716 175.574 176.300 -0.017 0.000 1.166 24 D CA -0.068 53.924 54.000 -0.012 0.000 0.879 24 D CB 0.815 41.609 40.800 -0.011 0.000 1.164 24 D HN -0.292 8.299 8.370 -0.012 -0.229 0.462 25 Q N 4.665 124.456 119.800 -0.016 0.000 2.369 25 Q HA 0.017 nan 4.340 nan 0.000 0.247 25 Q C -0.266 175.724 176.000 -0.017 0.000 1.083 25 Q CA -0.169 55.623 55.803 -0.018 0.000 0.905 25 Q CB -0.459 28.269 28.738 -0.015 0.000 1.305 25 Q HN 0.363 8.625 8.270 -0.013 0.000 0.465 26 L N 3.124 124.335 121.223 -0.020 0.000 2.552 26 L HA -0.032 nan 4.340 nan 0.000 0.227 26 L C 0.234 177.093 176.870 -0.018 0.000 1.146 26 L CA -0.347 54.482 54.840 -0.018 0.000 0.858 26 L CB -0.114 41.932 42.059 -0.021 0.000 0.969 26 L HN 0.438 8.654 8.230 -0.024 0.000 0.451 27 G N -1.706 107.083 108.800 -0.019 0.000 2.698 27 G HA2 -0.367 nan 3.960 nan 0.000 0.225 27 G HA3 -0.367 nan 3.960 nan 0.000 0.225 27 G C -2.083 172.806 174.900 -0.019 0.000 1.345 27 G CA -0.775 44.315 45.100 -0.017 0.000 0.871 27 G HN -0.793 7.436 8.290 -0.020 0.049 0.540 28 I N 1.900 122.460 120.570 -0.017 0.000 2.416 28 I HA 0.135 nan 4.170 nan 0.000 0.288 28 I C -0.647 175.460 176.117 -0.017 0.000 1.051 28 I CA 0.663 61.952 61.300 -0.017 0.000 1.375 28 I CB 0.009 38.000 38.000 -0.015 0.000 1.407 28 I HN 0.035 8.237 8.210 -0.015 0.000 0.516 29 K N 7.945 128.333 120.400 -0.020 0.000 2.435 29 K HA 0.494 nan 4.320 nan 0.000 0.251 29 K C -0.877 175.712 176.600 -0.019 0.000 0.954 29 K CA -3.224 53.052 56.287 -0.019 0.000 0.820 29 K CB 3.801 36.288 32.500 -0.021 0.000 1.292 29 K HN 0.838 9.075 8.250 -0.022 0.000 0.436 30 S N 1.300 116.990 115.700 -0.017 0.000 2.585 30 S HA 0.116 nan 4.470 nan 0.000 0.273 30 S C 0.912 175.500 174.600 -0.019 0.000 1.339 30 S CA 0.329 58.520 58.200 -0.016 0.000 1.028 30 S CB 0.954 64.146 63.200 -0.013 0.000 0.906 30 S HN 0.777 9.078 8.310 -0.015 0.000 0.528 31 K N 2.931 123.319 120.400 -0.020 0.000 2.103 31 K HA -0.484 nan 4.320 nan 0.000 0.207 31 K C 1.845 178.432 176.600 -0.021 0.000 1.048 31 K CA 3.733 60.006 56.287 -0.023 0.000 0.930 31 K CB -0.290 32.197 32.500 -0.022 0.000 0.716 31 K HN 0.121 8.360 8.250 -0.018 0.000 0.444 32 Q N -1.605 118.185 119.800 -0.017 0.000 2.061 32 Q HA -0.331 nan 4.340 nan 0.000 0.204 32 Q C 2.197 178.188 176.000 -0.015 0.000 0.984 32 Q CA 3.051 58.845 55.803 -0.015 0.000 0.846 32 Q CB -0.650 28.081 28.738 -0.012 0.000 0.902 32 Q HN 0.056 8.308 8.270 -0.016 0.009 0.421 33 E N -0.428 119.763 120.200 -0.015 0.000 2.106 33 E HA -0.316 nan 4.350 nan 0.000 0.192 33 E C 2.013 178.602 176.600 -0.018 0.000 0.984 33 E CA 2.521 58.912 56.400 -0.015 0.000 0.806 33 E CB -0.095 29.597 29.700 -0.014 0.000 0.750 33 E HN -0.569 7.782 8.360 -0.015 0.000 0.458 34 A N -0.134 122.673 122.820 -0.022 0.000 1.902 34 A HA -0.229 nan 4.320 nan 0.000 0.217 34 A C 2.282 179.850 177.584 -0.028 0.000 1.181 34 A CA 3.155 55.175 52.037 -0.028 0.000 0.623 34 A CB -0.733 18.247 19.000 -0.034 0.000 0.818 34 A HN -0.119 8.018 8.150 -0.022 0.000 0.443 35 L N -2.768 118.440 121.223 -0.026 0.000 2.093 35 L HA -0.454 nan 4.340 nan 0.000 0.208 35 L C 2.479 179.339 176.870 -0.018 0.000 1.085 35 L CA 3.122 57.948 54.840 -0.023 0.000 0.755 35 L CB -0.364 41.682 42.059 -0.021 0.000 0.904 35 L HN 0.127 8.343 8.230 -0.024 0.000 0.435 36 E N -0.029 120.162 120.200 -0.015 0.000 2.047 36 E HA -0.350 nan 4.350 nan 0.000 0.191 36 E C 2.586 179.179 176.600 -0.012 0.000 0.987 36 E CA 3.218 59.611 56.400 -0.012 0.000 0.799 36 E CB -0.154 29.540 29.700 -0.011 0.000 0.752 36 E HN -0.513 7.732 8.360 -0.016 0.105 0.449 37 I N -0.492 120.070 120.570 -0.014 0.000 2.226 37 I HA -0.511 nan 4.170 nan 0.000 0.245 37 I C 1.876 177.984 176.117 -0.014 0.000 1.100 37 I CA 3.675 64.967 61.300 -0.014 0.000 1.374 37 I CB -0.278 37.712 38.000 -0.017 0.000 1.057 37 I HN -0.066 8.134 8.210 -0.016 0.000 0.413 38 A N -1.458 121.352 122.820 -0.017 0.000 1.877 38 A HA -0.338 nan 4.320 nan 0.000 0.216 38 A C 1.816 179.395 177.584 -0.008 0.000 1.186 38 A CA 3.137 55.165 52.037 -0.016 0.000 0.620 38 A CB -0.997 17.989 19.000 -0.023 0.000 0.822 38 A HN -0.195 7.943 8.150 -0.021 0.000 0.443 39 A N -1.546 121.270 122.820 -0.008 0.000 1.902 39 A HA -0.263 nan 4.320 nan 0.000 0.217 39 A C 2.568 180.151 177.584 -0.002 0.000 1.181 39 A CA 2.888 54.923 52.037 -0.003 0.000 0.623 39 A CB -0.600 18.398 19.000 -0.004 0.000 0.818 39 A HN -0.177 7.966 8.150 -0.011 0.000 0.443 40 R N -2.320 118.178 120.500 -0.003 0.000 2.189 40 R HA -0.232 nan 4.340 nan 0.000 0.223 40 R C 1.227 177.527 176.300 -0.001 0.000 1.092 40 R CA 2.411 58.509 56.100 -0.002 0.000 0.989 40 R CB -0.287 30.011 30.300 -0.003 0.000 0.876 40 R HN 0.021 8.288 8.270 -0.006 0.000 0.457 41 R N -3.037 117.463 120.500 -0.001 0.000 2.334 41 R HA 0.047 nan 4.340 nan 0.000 0.216 41 R C -0.475 175.829 176.300 0.006 0.000 0.905 41 R CA -0.603 55.498 56.100 0.002 0.000 1.064 41 R CB -0.051 30.249 30.300 -0.000 0.000 1.046 41 R HN -0.627 7.510 8.270 -0.003 0.131 0.508 42 N N -1.776 116.928 118.700 0.006 0.000 2.740 42 N HA -0.414 nan 4.740 nan 0.000 0.248 42 N C -1.210 174.310 175.510 0.018 0.000 1.062 42 N CA 1.471 54.527 53.050 0.011 0.000 0.704 42 N CB -0.441 38.053 38.487 0.011 0.000 0.968 42 N HN -0.403 7.781 8.380 0.004 0.199 0.547 43 L N -2.481 118.751 121.223 0.015 0.000 2.230 43 L HA 0.541 nan 4.340 nan 0.000 0.255 43 L C -1.006 175.874 176.870 0.017 0.000 1.039 43 L CA -1.555 53.297 54.840 0.022 0.000 0.846 43 L CB 3.074 45.141 42.059 0.013 0.000 1.419 43 L HN -0.164 8.066 8.230 0.008 0.005 0.435 44 D N -1.506 118.906 120.400 0.021 0.000 2.272 44 D HA 0.384 nan 4.640 nan 0.000 0.247 44 D C -1.590 174.685 176.300 -0.041 0.000 0.990 44 D CA -0.871 53.129 54.000 0.001 0.000 0.931 44 D CB 3.067 43.887 40.800 0.033 0.000 1.195 44 D HN 0.292 8.569 8.370 0.032 0.112 0.477 45 L N 2.477 123.660 121.223 -0.067 0.000 2.262 45 L HA 0.490 nan 4.340 nan 0.000 0.288 45 L C -1.990 174.794 176.870 -0.143 0.000 1.035 45 L CA -0.725 54.060 54.840 -0.092 0.000 0.820 45 L CB 1.185 43.200 42.059 -0.073 0.000 1.204 45 L HN 0.525 9.134 8.230 -0.061 -0.415 0.424 46 V N 8.472 128.272 119.914 -0.189 0.000 2.417 46 V HA 0.526 nan 4.120 nan 0.000 0.291 46 V C -1.355 174.561 176.094 -0.296 0.000 1.024 46 V CA -1.840 60.293 62.300 -0.278 0.000 0.861 46 V CB 1.777 33.386 31.823 -0.356 0.000 0.985 46 V HN 0.831 8.916 8.190 -0.176 0.000 0.436 47 L N 9.337 130.418 121.223 -0.236 0.000 2.401 47 L HA 0.261 nan 4.340 nan 0.000 0.283 47 L C -0.342 176.357 176.870 -0.285 0.000 1.151 47 L CA 0.267 55.000 54.840 -0.178 0.000 0.942 47 L CB -0.328 41.691 42.059 -0.066 0.000 1.283 47 L HN 0.069 8.182 8.230 -0.195 0.000 0.442 48 V N 1.892 121.553 119.914 -0.422 0.000 2.951 48 V HA 0.167 nan 4.120 nan 0.000 0.255 48 V C 0.136 176.141 176.094 -0.149 0.000 1.088 48 V CA 0.685 62.635 62.300 -0.584 0.000 1.109 48 V CB -0.005 31.462 31.823 -0.594 0.000 0.724 48 V HN -0.177 7.812 8.190 -0.335 0.000 0.471 49 A N -0.521 122.252 122.820 -0.078 0.000 3.082 49 A HA 0.547 nan 4.320 nan 0.000 0.328 49 A C -2.566 175.020 177.584 0.004 0.000 1.089 49 A CA -2.050 49.985 52.037 -0.003 0.000 0.802 49 A CB -0.273 18.717 19.000 -0.018 0.000 1.138 49 A HN -0.431 7.651 8.150 -0.114 0.000 0.474 50 P HA -0.171 nan 4.420 nan 0.000 0.216 50 P C -0.786 176.524 177.300 0.017 0.000 1.150 50 P CA 2.153 65.269 63.100 0.027 0.000 0.837 50 P CB -0.045 31.686 31.700 0.052 0.000 0.786 51 N N -4.729 113.985 118.700 0.022 0.000 2.270 51 N HA 0.014 nan 4.740 nan 0.000 0.198 51 N C -1.337 174.178 175.510 0.009 0.000 1.117 51 N CA -0.493 52.566 53.050 0.016 0.000 0.845 51 N CB -0.219 38.280 38.487 0.020 0.000 0.980 51 N HN 0.030 8.409 8.380 0.032 0.021 0.486 52 A N 0.451 123.274 122.820 0.005 0.000 2.313 52 A HA 0.129 nan 4.320 nan 0.000 0.261 52 A C -1.225 176.356 177.584 -0.004 0.000 1.090 52 A CA -0.706 51.330 52.037 -0.001 0.000 0.807 52 A CB 0.726 19.722 19.000 -0.007 0.000 1.055 52 A HN -0.801 7.289 8.150 0.004 0.063 0.492 53 K N 0.548 120.945 120.400 -0.005 0.000 2.507 53 K HA 0.229 nan 4.320 nan 0.000 0.253 53 K C -2.321 174.273 176.600 -0.009 0.000 0.969 53 K CA -1.844 54.439 56.287 -0.006 0.000 0.908 53 K CB 1.090 33.587 32.500 -0.004 0.000 1.127 53 K HN 0.556 8.804 8.250 -0.004 0.000 0.437 54 P HA 0.391 nan 4.420 nan 0.000 0.276 54 P C -2.432 174.858 177.300 -0.017 0.000 1.261 54 P CA -2.153 60.939 63.100 -0.013 0.000 0.800 54 P CB -0.963 30.728 31.700 -0.015 0.000 1.066 55 P HA -0.127 nan 4.420 nan 0.000 0.264 55 P C -1.096 176.182 177.300 -0.037 0.000 1.183 55 P CA 0.308 63.394 63.100 -0.023 0.000 0.763 55 P CB 0.105 31.792 31.700 -0.022 0.000 0.807 56 V N 3.411 123.297 119.914 -0.046 0.000 2.439 56 V HA 0.422 nan 4.120 nan 0.000 0.282 56 V C -0.679 175.355 176.094 -0.101 0.000 1.039 56 V CA -0.682 61.579 62.300 -0.065 0.000 0.913 56 V CB 1.062 32.847 31.823 -0.063 0.000 0.983 56 V HN -0.179 7.987 8.190 -0.040 0.000 0.460 57 C N 8.665 127.903 119.300 -0.103 0.000 2.456 57 C HA 0.803 nan 4.460 nan 0.000 0.325 57 C C -1.870 173.036 174.990 -0.139 0.000 1.217 57 C CA -1.445 57.492 59.018 -0.134 0.000 1.687 57 C CB 3.032 30.710 27.740 -0.104 0.000 2.270 57 C HN 0.811 8.991 8.230 -0.083 0.000 0.499 58 R N 2.247 122.637 120.500 -0.183 0.000 2.599 58 R HA 0.842 nan 4.340 nan 0.000 0.295 58 R C -1.743 174.472 176.300 -0.141 0.000 0.963 58 R CA -1.803 54.199 56.100 -0.163 0.000 0.883 58 R CB 3.686 33.856 30.300 -0.216 0.000 1.171 58 R HN 0.872 9.003 8.270 -0.232 0.000 0.450 59 I N 7.000 127.514 120.570 -0.094 0.000 2.352 59 I HA 0.322 nan 4.170 nan 0.000 0.290 59 I C -1.314 174.771 176.117 -0.053 0.000 1.036 59 I CA 0.615 61.876 61.300 -0.066 0.000 1.336 59 I CB 0.020 37.995 38.000 -0.042 0.000 1.407 59 I HN 0.233 8.394 8.210 -0.082 0.000 0.497 60 M N 4.672 124.249 119.600 -0.037 0.000 2.895 60 M HA 0.327 nan 4.480 nan 0.000 0.271 60 M C -2.583 173.749 176.300 0.054 0.000 1.174 60 M CA -0.806 54.494 55.300 -0.001 0.000 0.816 60 M CB 3.971 36.548 32.600 -0.039 0.000 1.647 60 M HN 0.234 8.501 8.290 -0.038 0.000 0.506 61 D N 0.242 120.699 120.400 0.096 0.000 2.365 61 D HA 0.182 nan 4.640 nan 0.000 0.237 61 D C 0.041 176.474 176.300 0.222 0.000 1.190 61 D CA -0.156 53.923 54.000 0.133 0.000 0.867 61 D CB 0.012 40.877 40.800 0.108 0.000 1.050 61 D HN 0.042 8.467 8.370 0.093 0.000 0.491 62 Y N 8.973 129.330 120.300 0.096 0.000 2.181 62 Y HA -0.401 nan 4.550 nan 0.000 0.288 62 Y C 1.001 177.045 175.900 0.240 0.000 1.146 62 Y CA 3.318 61.516 58.100 0.164 0.000 1.164 62 Y CB 0.368 38.897 38.460 0.115 0.000 0.982 62 Y HN 0.338 9.097 8.280 0.293 -0.303 0.515 63 G N -2.317 106.555 108.800 0.121 0.000 2.421 63 G HA2 -0.479 nan 3.960 nan 0.000 0.216 63 G HA3 -0.479 nan 3.960 nan 0.000 0.216 63 G C 0.786 175.724 174.900 0.064 0.000 1.171 63 G CA 1.870 46.986 45.100 0.026 0.000 0.775 63 G HN -0.102 8.387 8.290 0.201 -0.079 0.543 64 K N 2.906 123.374 120.400 0.113 0.000 2.057 64 K HA -0.310 nan 4.320 nan 0.000 0.207 64 K C 1.721 178.431 176.600 0.184 0.000 1.049 64 K CA 2.770 59.145 56.287 0.147 0.000 0.931 64 K CB -0.022 32.553 32.500 0.125 0.000 0.714 64 K HN -0.475 8.164 8.250 0.118 -0.318 0.440 65 F N 0.611 120.584 119.950 0.039 0.000 2.075 65 F HA -0.373 nan 4.527 nan 0.000 0.297 65 F C 1.624 177.409 175.800 -0.025 0.000 1.113 65 F CA 3.461 61.480 58.000 0.031 0.000 1.218 65 F CB 0.202 39.246 39.000 0.074 0.000 0.984 65 F HN -0.195 8.292 8.300 0.311 0.000 0.472 66 R N -1.832 118.599 120.500 -0.115 0.000 2.081 66 R HA -0.422 nan 4.340 nan 0.000 0.235 66 R C 2.455 178.644 176.300 -0.184 0.000 1.131 66 R CA 2.957 58.899 56.100 -0.263 0.000 0.960 66 R CB -0.629 29.473 30.300 -0.330 0.000 0.856 66 R HN 0.143 8.422 8.270 0.016 0.000 0.436 67 F N 1.377 121.219 119.950 -0.180 0.000 2.102 67 F HA -0.342 nan 4.527 nan 0.000 0.298 67 F C 1.514 177.227 175.800 -0.144 0.000 1.105 67 F CA 3.487 61.410 58.000 -0.129 0.000 1.239 67 F CB -0.023 38.929 39.000 -0.080 0.000 0.991 67 F HN 0.287 8.653 8.300 0.110 0.000 0.474 68 E N -1.859 118.185 120.200 -0.259 0.000 2.110 68 E HA -0.380 nan 4.350 nan 0.000 0.193 68 E C 2.843 179.207 176.600 -0.393 0.000 0.988 68 E CA 3.241 59.435 56.400 -0.344 0.000 0.804 68 E CB -0.812 28.801 29.700 -0.145 0.000 0.745 68 E HN -0.384 7.967 8.360 -0.015 0.000 0.458 69 Q N -1.094 118.442 119.800 -0.439 0.000 2.079 69 Q HA -0.258 nan 4.340 nan 0.000 0.200 69 Q C 2.802 178.619 176.000 -0.305 0.000 0.974 69 Q CA 2.777 58.341 55.803 -0.399 0.000 0.840 69 Q CB -0.550 27.881 28.738 -0.511 0.000 0.898 69 Q HN -0.202 7.774 8.270 -0.491 0.000 0.430 70 Q N -0.590 119.020 119.800 -0.316 0.000 2.119 70 Q HA -0.296 nan 4.340 nan 0.000 0.201 70 Q C 2.239 178.061 176.000 -0.296 0.000 0.972 70 Q CA 3.008 58.657 55.803 -0.256 0.000 0.847 70 Q CB -0.149 28.464 28.738 -0.209 0.000 0.903 70 Q HN -0.195 7.870 8.270 -0.341 0.000 0.433 71 K N 0.298 120.421 120.400 -0.462 0.000 2.009 71 K HA -0.393 nan 4.320 nan 0.000 0.210 71 K C 1.621 178.062 176.600 -0.266 0.000 1.049 71 K CA 3.458 59.473 56.287 -0.453 0.000 0.929 71 K CB -0.087 32.005 32.500 -0.679 0.000 0.714 71 K HN 0.066 7.965 8.250 -0.585 0.000 0.440 72 K N -1.274 118.979 120.400 -0.246 0.000 2.020 72 K HA -0.420 nan 4.320 nan 0.000 0.212 72 K C 2.474 178.996 176.600 -0.130 0.000 1.050 72 K CA 3.576 59.765 56.287 -0.164 0.000 0.929 72 K CB -0.196 32.210 32.500 -0.155 0.000 0.714 72 K HN -0.208 7.863 8.250 -0.298 0.000 0.443 73 E N -1.511 118.606 120.200 -0.138 0.000 2.058 73 E HA -0.291 nan 4.350 nan 0.000 0.194 73 E C 3.066 179.612 176.600 -0.090 0.000 0.997 73 E CA 2.909 59.246 56.400 -0.104 0.000 0.801 73 E CB -0.459 29.179 29.700 -0.104 0.000 0.746 73 E HN -0.462 7.797 8.360 -0.168 0.000 0.450 74 K N -0.557 119.780 120.400 -0.105 0.000 2.002 74 K HA -0.256 nan 4.320 nan 0.000 0.209 74 K C 3.185 179.743 176.600 -0.071 0.000 1.048 74 K CA 2.919 59.155 56.287 -0.084 0.000 0.930 74 K CB -0.215 32.229 32.500 -0.093 0.000 0.714 74 K HN -0.264 7.905 8.250 -0.134 0.000 0.438 75 E N -0.878 119.273 120.200 -0.082 0.000 2.085 75 E HA -0.285 nan 4.350 nan 0.000 0.194 75 E C 2.555 179.124 176.600 -0.051 0.000 0.994 75 E CA 2.493 58.855 56.400 -0.064 0.000 0.801 75 E CB -0.634 29.023 29.700 -0.071 0.000 0.743 75 E HN 0.079 8.374 8.360 -0.107 0.000 0.453 76 A N -1.993 120.794 122.820 -0.054 0.000 2.216 76 A HA -0.115 nan 4.320 nan 0.000 0.214 76 A C 0.906 178.468 177.584 -0.036 0.000 1.160 76 A CA 1.800 53.811 52.037 -0.043 0.000 0.725 76 A CB -0.434 18.539 19.000 -0.045 0.000 0.784 76 A HN -0.391 7.719 8.150 -0.067 0.000 0.472 77 R N -3.907 116.570 120.500 -0.038 0.000 2.508 77 R HA 0.076 nan 4.340 nan 0.000 0.300 77 R C -0.479 175.804 176.300 -0.027 0.000 0.970 77 R CA -0.315 55.766 56.100 -0.032 0.000 1.102 77 R CB 0.809 31.088 30.300 -0.034 0.000 1.246 77 R HN -0.186 7.864 8.270 -0.045 0.193 0.539 78 K N 0.000 120.383 120.400 -0.028 0.000 2.780 78 K HA 0.000 nan 4.320 nan 0.000 0.191 78 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 78 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 78 K HN 0.000 8.232 8.250 -0.031 0.000 0.543