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 2f81_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.792 120.604 119.800 0.019 0.000 2.325 2 Q HA 0.652 4.992 4.340 0.000 0.000 0.262 2 Q C -1.050 174.961 176.000 0.018 0.000 0.968 2 Q CA -0.590 55.221 55.803 0.014 0.000 0.877 2 Q CB 0.797 29.547 28.738 0.019 0.000 1.253 2 Q HN 0.367 nan 8.270 nan 0.000 0.448 3 I N 4.098 124.671 120.570 0.006 0.000 2.382 3 I HA 0.265 4.435 4.170 0.000 0.000 0.286 3 I C 0.410 176.522 176.117 -0.008 0.000 1.002 3 I CA -0.691 60.615 61.300 0.009 0.000 1.135 3 I CB 1.823 39.824 38.000 0.001 0.000 1.288 3 I HN 0.697 nan 8.210 nan 0.000 0.448 4 T N 3.513 118.071 114.554 0.007 0.000 2.816 4 T HA 0.457 4.807 4.350 0.000 0.000 0.282 4 T C 0.481 175.127 174.700 -0.090 0.000 0.993 4 T CA -0.558 61.503 62.100 -0.064 0.000 0.994 4 T CB 1.244 70.103 68.868 -0.015 0.000 1.025 4 T HN 0.477 nan 8.240 nan 0.000 0.529 5 L N -0.316 120.759 121.223 -0.248 0.000 2.910 5 L HA 0.326 4.666 4.340 0.000 0.000 0.252 5 L C 1.200 177.988 176.870 -0.136 0.000 1.195 5 L CA -0.544 54.188 54.840 -0.180 0.000 1.003 5 L CB -0.202 41.736 42.059 -0.202 0.000 1.328 5 L HN 0.775 nan 8.230 nan 0.000 0.540 6 W N 1.234 122.529 121.300 -0.008 0.000 2.374 6 W HA -0.079 4.582 4.660 0.000 0.000 0.288 6 W C 1.041 177.554 176.519 -0.009 0.000 1.218 6 W CA 0.399 57.739 57.345 -0.008 0.000 1.245 6 W CB 0.167 29.623 29.460 -0.005 0.000 1.126 6 W HN 0.022 nan 8.180 nan 0.000 0.545 7 K N -0.222 120.303 120.400 0.210 0.000 2.352 7 K HA 0.431 4.751 4.320 0.000 0.000 0.240 7 K C -0.289 176.349 176.600 0.062 0.000 1.017 7 K CA -1.196 55.161 56.287 0.117 0.000 0.851 7 K CB 1.393 33.952 32.500 0.099 0.000 1.261 7 K HN -0.334 nan 8.250 nan 0.000 0.451 8 R N 2.091 122.615 120.500 0.040 0.000 2.538 8 R HA 0.024 4.364 4.340 0.000 0.000 0.282 8 R C -1.976 174.334 176.300 0.017 0.000 1.009 8 R CA -0.960 55.151 56.100 0.019 0.000 1.063 8 R CB -0.184 30.123 30.300 0.013 0.000 0.945 8 R HN 0.310 nan 8.270 nan 0.000 0.414 9 P HA 0.077 nan 4.420 nan 0.000 0.238 9 P C -0.676 176.626 177.300 0.003 0.000 1.794 9 P CA 0.125 63.228 63.100 0.004 0.000 1.088 9 P CB 0.180 31.875 31.700 -0.008 0.000 1.923 10 L N 3.169 124.397 121.223 0.008 0.000 2.326 10 L HA 0.471 4.811 4.340 0.000 0.000 0.278 10 L C 0.890 177.765 176.870 0.009 0.000 1.092 10 L CA -0.717 54.127 54.840 0.007 0.000 0.810 10 L CB 1.405 43.469 42.059 0.009 0.000 1.153 10 L HN 0.133 nan 8.230 nan 0.000 0.439 11 V N -0.714 119.204 119.914 0.006 0.000 3.130 11 V HA 0.576 4.696 4.120 0.000 0.000 0.310 11 V C -0.147 175.953 176.094 0.010 0.000 1.158 11 V CA -0.678 61.628 62.300 0.010 0.000 1.029 11 V CB 1.883 33.712 31.823 0.010 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.320 118.883 114.554 0.014 0.000 2.817 12 T HA 0.670 5.020 4.350 0.000 0.000 0.293 12 T C 0.014 174.722 174.700 0.014 0.000 0.964 12 T CA 0.106 62.213 62.100 0.012 0.000 1.085 12 T CB 0.477 69.353 68.868 0.013 0.000 0.921 12 T HN 0.937 nan 8.240 nan 0.000 0.502 13 I N -0.125 120.449 120.570 0.008 0.000 2.957 13 I HA 0.777 4.947 4.170 0.000 0.000 0.310 13 I C -0.644 175.474 176.117 0.002 0.000 1.063 13 I CA -1.257 60.047 61.300 0.008 0.000 1.033 13 I CB 2.173 40.175 38.000 0.003 0.000 1.230 13 I HN 0.356 nan 8.210 nan 0.000 0.447 14 K N 4.846 125.247 120.400 0.002 0.000 2.426 14 K HA 0.688 5.008 4.320 0.000 0.000 0.254 14 K C -1.844 174.750 176.600 -0.010 0.000 0.936 14 K CA -0.704 55.581 56.287 -0.004 0.000 0.801 14 K CB 2.195 34.694 32.500 -0.002 0.000 1.139 14 K HN 0.826 nan 8.250 nan 0.000 0.424 15 I N 2.646 123.203 120.570 -0.020 0.000 2.610 15 I HA 0.331 4.502 4.170 0.000 0.000 0.289 15 I C 0.266 176.356 176.117 -0.045 0.000 1.163 15 I CA 0.057 61.337 61.300 -0.033 0.000 1.044 15 I CB 1.754 39.731 38.000 -0.039 0.000 1.251 15 I HN 0.877 nan 8.210 nan 0.000 0.424 16 G N 4.666 113.435 108.800 -0.051 0.000 2.283 16 G HA2 -0.135 3.825 3.960 0.000 0.000 0.280 16 G HA3 -0.135 3.825 3.960 0.000 0.000 0.280 16 G C 1.055 175.930 174.900 -0.041 0.000 1.029 16 G CA 0.579 45.643 45.100 -0.059 0.000 0.840 16 G HN 2.119 nan 8.290 nan 0.000 0.505 17 G N -2.130 106.653 108.800 -0.028 0.000 2.179 17 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 17 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 17 G C 0.213 175.101 174.900 -0.020 0.000 0.977 17 G CA 1.118 46.206 45.100 -0.021 0.000 0.641 17 G HN 1.226 nan 8.290 nan 0.000 0.533 18 Q N -0.415 119.370 119.800 -0.024 0.000 2.312 18 Q HA 0.701 5.041 4.340 0.000 0.000 0.263 18 Q C 0.008 175.997 176.000 -0.017 0.000 0.995 18 Q CA -0.779 55.011 55.803 -0.022 0.000 0.853 18 Q CB 2.026 30.747 28.738 -0.028 0.000 1.300 18 Q HN 0.320 nan 8.270 nan 0.000 0.448 19 L N 2.547 123.763 121.223 -0.013 0.000 2.305 19 L HA 0.457 4.797 4.340 0.000 0.000 0.281 19 L C -0.129 176.735 176.870 -0.010 0.000 1.085 19 L CA -0.039 54.796 54.840 -0.009 0.000 0.813 19 L CB 0.591 42.647 42.059 -0.006 0.000 1.157 19 L HN 0.451 nan 8.230 nan 0.000 0.436 20 K N 2.205 122.600 120.400 -0.009 0.000 2.509 20 K HA 0.468 4.788 4.320 0.000 0.000 0.266 20 K C -1.284 175.313 176.600 -0.005 0.000 0.987 20 K CA -1.047 55.234 56.287 -0.009 0.000 0.868 20 K CB 2.400 34.892 32.500 -0.014 0.000 1.421 20 K HN 0.312 nan 8.250 nan 0.000 0.444 21 E N 0.780 120.978 120.200 -0.005 0.000 2.231 21 E HA 0.617 4.967 4.350 0.000 0.000 0.277 21 E C -1.064 175.534 176.600 -0.004 0.000 0.999 21 E CA -0.521 55.877 56.400 -0.002 0.000 0.827 21 E CB 1.946 31.645 29.700 -0.001 0.000 1.101 21 E HN 0.671 nan 8.360 nan 0.000 0.393 22 A N 2.190 125.009 122.820 -0.003 0.000 2.587 22 A HA 0.544 4.864 4.320 0.000 0.000 0.293 22 A C -1.494 176.088 177.584 -0.004 0.000 1.087 22 A CA -0.729 51.305 52.037 -0.005 0.000 0.692 22 A CB 1.194 20.190 19.000 -0.006 0.000 1.291 22 A HN 0.423 nan 8.150 nan 0.000 0.407 23 L N 1.505 122.724 121.223 -0.007 0.000 2.265 23 L HA 0.508 4.848 4.340 0.000 0.000 0.288 23 L C -0.652 176.212 176.870 -0.011 0.000 1.058 23 L CA -0.175 54.660 54.840 -0.008 0.000 0.809 23 L CB 0.464 42.518 42.059 -0.009 0.000 1.179 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.298 126.514 121.223 -0.012 0.000 2.385 24 L HA 0.225 4.566 4.340 0.000 0.000 0.281 24 L C -0.368 176.491 176.870 -0.019 0.000 1.106 24 L CA 0.099 54.929 54.840 -0.017 0.000 0.856 24 L CB 0.133 42.180 42.059 -0.020 0.000 1.186 24 L HN 0.606 nan 8.230 nan 0.000 0.453 25 D N 1.949 122.338 120.400 -0.018 0.000 2.420 25 D HA 0.096 4.736 4.640 0.000 0.000 0.255 25 D C 1.193 177.481 176.300 -0.019 0.000 1.185 25 D CA -0.378 53.610 54.000 -0.020 0.000 0.904 25 D CB 1.396 42.185 40.800 -0.019 0.000 1.102 25 D HN 0.560 nan 8.370 nan 0.000 0.534 26 T N -0.305 114.237 114.554 -0.020 0.000 3.007 26 T HA -0.003 4.347 4.350 0.000 0.000 0.270 26 T C 1.709 176.399 174.700 -0.017 0.000 1.107 26 T CA 0.787 62.877 62.100 -0.016 0.000 1.118 26 T CB 0.039 68.898 68.868 -0.014 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.641 109.428 108.800 -0.022 0.000 2.920 27 G HA2 0.484 4.444 3.960 0.000 0.000 0.208 27 G HA3 0.484 4.444 3.960 0.000 0.000 0.208 27 G C 0.453 175.338 174.900 -0.025 0.000 1.159 27 G CA 0.036 45.121 45.100 -0.024 0.000 0.784 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.461 123.268 122.820 -0.021 0.000 2.260 28 A HA 0.528 4.848 4.320 0.000 0.000 0.314 28 A C 0.682 178.259 177.584 -0.012 0.000 1.257 28 A CA -0.488 51.537 52.037 -0.020 0.000 0.871 28 A CB 0.843 19.832 19.000 -0.019 0.000 1.166 28 A HN 0.044 nan 8.150 nan 0.000 0.522 29 D N 0.917 121.311 120.400 -0.010 0.000 2.144 29 D HA -0.033 4.607 4.640 0.000 0.000 0.200 29 D C -0.047 176.256 176.300 0.004 0.000 0.978 29 D CA 1.618 55.618 54.000 -0.001 0.000 0.833 29 D CB 0.306 41.107 40.800 0.003 0.000 0.961 29 D HN 0.619 nan 8.370 nan 0.000 0.470 30 D N -0.925 119.478 120.400 0.004 0.000 2.645 30 D HA 0.176 4.816 4.640 0.000 0.000 0.228 30 D C -0.639 175.667 176.300 0.010 0.000 1.148 30 D CA -0.352 53.655 54.000 0.013 0.000 0.860 30 D CB 2.170 42.983 40.800 0.023 0.000 1.548 30 D HN -0.263 nan 8.370 nan 0.000 0.460 31 T N 0.659 115.223 114.554 0.015 0.000 2.834 31 T HA 0.296 4.646 4.350 0.000 0.000 0.298 31 T C -0.208 174.502 174.700 0.017 0.000 0.966 31 T CA -0.072 62.036 62.100 0.012 0.000 1.141 31 T CB 0.685 69.562 68.868 0.015 0.000 0.905 31 T HN 0.114 nan 8.240 nan 0.000 0.535 32 V N 6.358 126.277 119.914 0.008 0.000 2.525 32 V HA 0.576 4.696 4.120 0.000 0.000 0.299 32 V C -1.354 174.740 176.094 -0.001 0.000 1.034 32 V CA -0.880 61.425 62.300 0.008 0.000 0.863 32 V CB 1.146 32.971 31.823 0.005 0.000 0.999 32 V HN 0.690 nan 8.190 nan 0.000 0.423 33 I N 4.669 125.238 120.570 -0.002 0.000 2.603 33 I HA 0.519 4.689 4.170 0.000 0.000 0.300 33 I C 0.546 176.652 176.117 -0.018 0.000 1.017 33 I CA -0.631 60.661 61.300 -0.014 0.000 1.098 33 I CB 1.968 39.954 38.000 -0.024 0.000 1.279 33 I HN 0.681 nan 8.210 nan 0.000 0.437 34 E N 3.213 123.401 120.200 -0.022 0.000 2.438 34 E HA -0.009 4.341 4.350 0.000 0.000 0.261 34 E C -0.202 176.378 176.600 -0.034 0.000 1.103 34 E CA -0.275 56.111 56.400 -0.024 0.000 0.959 34 E CB 0.536 30.224 29.700 -0.021 0.000 0.958 34 E HN 0.304 nan 8.360 nan 0.000 0.447 35 E N 2.084 122.263 120.200 -0.035 0.000 2.558 35 E HA -0.041 4.309 4.350 0.000 0.000 0.255 35 E C 0.043 176.612 176.600 -0.052 0.000 0.968 35 E CA 0.937 57.310 56.400 -0.046 0.000 0.939 35 E CB 0.145 29.820 29.700 -0.042 0.000 0.921 35 E HN 0.399 nan 8.360 nan 0.000 0.477 36 M N -0.822 118.736 119.600 -0.070 0.000 2.732 36 M HA 0.392 4.872 4.480 0.000 0.000 0.272 36 M C -0.878 175.355 176.300 -0.112 0.000 1.203 36 M CA -0.875 54.376 55.300 -0.081 0.000 0.841 36 M CB 1.714 34.263 32.600 -0.086 0.000 1.685 36 M HN -0.028 nan 8.290 nan 0.000 0.492 37 S N 1.481 117.121 115.700 -0.100 0.000 2.565 37 S HA 0.800 5.271 4.470 0.000 0.000 0.274 37 S C -0.685 173.791 174.600 -0.206 0.000 1.309 37 S CA -0.618 57.514 58.200 -0.114 0.000 1.043 37 S CB 0.575 63.745 63.200 -0.049 0.000 0.939 37 S HN 0.496 nan 8.310 nan 0.000 0.504 38 L N 3.642 124.663 121.223 -0.335 0.000 2.409 38 L HA 0.557 4.898 4.340 0.000 0.000 0.262 38 L C -2.238 174.530 176.870 -0.170 0.000 0.992 38 L CA -2.102 52.480 54.840 -0.429 0.000 0.817 38 L CB 2.195 43.688 42.059 -0.943 0.000 1.350 38 L HN 0.434 nan 8.230 nan 0.000 0.411 39 P HA 0.432 nan 4.420 nan 0.000 0.276 39 P C 0.096 177.515 177.300 0.199 0.000 1.252 39 P CA 0.226 63.373 63.100 0.079 0.000 0.802 39 P CB 1.281 33.006 31.700 0.041 0.000 1.035 40 G N 0.784 109.714 108.800 0.218 0.000 2.632 40 G HA2 -0.173 3.787 3.960 0.000 0.000 0.224 40 G HA3 -0.173 3.787 3.960 0.000 0.000 0.224 40 G C -0.495 174.576 174.900 0.284 0.000 1.341 40 G CA -0.692 44.536 45.100 0.214 0.000 0.880 40 G HN 0.728 nan 8.290 nan 0.000 0.566 41 R N 0.005 120.603 120.500 0.163 0.000 2.615 41 R HA 0.501 4.841 4.340 0.000 0.000 0.270 41 R C 0.259 176.587 176.300 0.046 0.000 1.081 41 R CA 0.582 56.701 56.100 0.032 0.000 1.154 41 R CB 0.744 31.015 30.300 -0.048 0.000 1.063 41 R HN 0.794 nan 8.270 nan 0.000 0.519 42 W N 0.711 121.869 121.300 -0.237 0.000 3.075 42 W HA 0.496 5.156 4.660 0.000 0.000 0.334 42 W C -1.546 174.825 176.519 -0.247 0.000 1.243 42 W CA -1.002 56.079 57.345 -0.441 0.000 1.170 42 W CB 0.853 29.701 29.460 -1.020 0.000 1.452 42 W HN 0.487 nan 8.180 nan 0.000 0.572 43 K N 1.195 121.663 120.400 0.112 0.000 2.477 43 K HA 0.624 4.944 4.320 0.000 0.000 0.255 43 K C -2.993 173.784 176.600 0.296 0.000 0.952 43 K CA -1.851 54.455 56.287 0.031 0.000 0.826 43 K CB 2.665 35.136 32.500 -0.048 0.000 1.331 43 K HN 0.017 nan 8.250 nan 0.000 0.437 44 P HA 0.217 nan 4.420 nan 0.000 0.277 44 P C -1.329 176.049 177.300 0.128 0.000 1.240 44 P CA -0.328 62.925 63.100 0.255 0.000 0.798 44 P CB 1.117 32.963 31.700 0.243 0.000 0.979 45 K N 1.752 122.216 120.400 0.107 0.000 2.532 45 K HA 0.551 4.871 4.320 0.000 0.000 0.265 45 K C -1.059 175.597 176.600 0.094 0.000 0.948 45 K CA -0.759 55.580 56.287 0.086 0.000 0.842 45 K CB 1.824 34.374 32.500 0.083 0.000 1.392 45 K HN 0.410 nan 8.250 nan 0.000 0.436 46 M N 4.994 124.661 119.600 0.112 0.000 2.294 46 M HA 0.458 4.938 4.480 0.000 0.000 0.335 46 M C -0.431 176.040 176.300 0.285 0.000 1.079 46 M CA -0.965 54.447 55.300 0.187 0.000 0.982 46 M CB 1.358 34.032 32.600 0.122 0.000 1.651 46 M HN 0.524 nan 8.290 nan 0.000 0.437 47 I N -0.565 120.166 120.570 0.267 0.000 2.689 47 I HA 0.996 5.166 4.170 0.000 0.000 0.299 47 I C -0.353 175.672 176.117 -0.153 0.000 1.059 47 I CA -0.769 60.604 61.300 0.122 0.000 1.055 47 I CB 2.194 40.213 38.000 0.031 0.000 1.243 47 I HN 0.662 nan 8.210 nan 0.000 0.425 48 G N 2.372 110.807 108.800 -0.609 0.000 2.495 48 G HA2 0.773 4.733 3.960 0.000 0.000 0.318 48 G HA3 0.773 4.733 3.960 0.000 0.000 0.318 48 G C -0.684 173.862 174.900 -0.590 0.000 1.257 48 G CA -0.516 43.822 45.100 -1.270 0.000 0.962 48 G HN 1.106 nan 8.290 nan 0.000 0.483 49 G N 0.067 108.607 108.800 -0.433 0.000 2.976 49 G HA2 0.402 4.362 3.960 0.000 0.000 0.276 49 G HA3 0.402 4.362 3.960 0.000 0.000 0.276 49 G C 0.788 175.585 174.900 -0.171 0.000 1.207 49 G CA -0.347 44.612 45.100 -0.235 0.000 0.803 49 G HN 0.553 nan 8.290 nan 0.000 0.572 50 I N 0.740 121.247 120.570 -0.105 0.000 2.151 50 I HA -0.069 4.101 4.170 0.000 0.000 0.243 50 I C 2.442 178.526 176.117 -0.056 0.000 1.080 50 I CA 2.345 63.604 61.300 -0.069 0.000 1.339 50 I CB 0.085 38.056 38.000 -0.048 0.000 1.039 50 I HN 0.481 nan 8.210 nan 0.000 0.409 51 G N -0.804 107.966 108.800 -0.049 0.000 3.284 51 G HA2 0.487 4.447 3.960 0.000 0.000 0.236 51 G HA3 0.487 4.447 3.960 0.000 0.000 0.236 51 G C 0.517 175.413 174.900 -0.006 0.000 1.158 51 G CA 0.404 45.492 45.100 -0.020 0.000 0.774 51 G HN 0.776 nan 8.290 nan 0.000 0.545 52 G N -0.595 108.182 108.800 -0.037 0.000 2.384 52 G HA2 0.019 3.979 3.960 0.000 0.000 0.204 52 G HA3 0.019 3.979 3.960 0.000 0.000 0.204 52 G C -0.836 174.016 174.900 -0.080 0.000 1.237 52 G CA -0.985 44.134 45.100 0.031 0.000 1.060 52 G HN 0.224 nan 8.290 nan 0.000 0.514 53 F N 0.804 120.756 119.950 0.003 0.000 2.470 53 F HA 0.805 5.332 4.527 0.000 0.000 0.329 53 F C 1.054 176.856 175.800 0.003 0.000 1.072 53 F CA -0.299 57.704 58.000 0.004 0.000 0.989 53 F CB 1.783 40.786 39.000 0.006 0.000 1.193 53 F HN 0.646 nan 8.300 nan 0.000 0.481 54 I N -0.664 120.009 120.570 0.170 0.000 2.785 54 I HA 0.561 4.732 4.170 0.000 0.000 0.302 54 I C -1.059 175.127 176.117 0.115 0.000 1.069 54 I CA -1.128 60.237 61.300 0.108 0.000 1.045 54 I CB 2.146 40.174 38.000 0.047 0.000 1.236 54 I HN 0.458 nan 8.210 nan 0.000 0.429 55 K N 4.311 124.757 120.400 0.077 0.000 2.234 55 K HA 0.626 4.946 4.320 0.000 0.000 0.282 55 K C -0.762 175.858 176.600 0.033 0.000 1.039 55 K CA -0.557 55.768 56.287 0.062 0.000 0.928 55 K CB 1.348 33.878 32.500 0.049 0.000 1.039 55 K HN 0.671 nan 8.250 nan 0.000 0.470 56 V N 0.757 120.691 119.914 0.034 0.000 3.141 56 V HA 0.611 4.731 4.120 0.000 0.000 0.312 56 V C -0.863 175.218 176.094 -0.022 0.000 1.157 56 V CA -1.295 61.006 62.300 0.001 0.000 1.041 56 V CB 1.758 33.596 31.823 0.025 0.000 1.071 56 V HN 0.754 nan 8.190 nan 0.000 0.441 57 R N 1.454 121.891 120.500 -0.106 0.000 2.265 57 R HA 0.458 4.798 4.340 0.000 0.000 0.319 57 R C -0.494 175.781 176.300 -0.041 0.000 1.006 57 R CA -0.369 55.611 56.100 -0.199 0.000 0.880 57 R CB 1.469 31.346 30.300 -0.706 0.000 1.077 57 R HN 0.874 nan 8.270 nan 0.000 0.454 58 Q N 3.548 123.361 119.800 0.021 0.000 2.331 58 Q HA 0.184 4.524 4.340 0.000 0.000 0.257 58 Q C -1.442 174.561 176.000 0.005 0.000 0.957 58 Q CA -0.436 55.404 55.803 0.062 0.000 0.923 58 Q CB 0.691 29.475 28.738 0.077 0.000 1.212 58 Q HN 0.524 nan 8.270 nan 0.000 0.443 59 Y N 2.507 122.878 120.300 0.118 0.000 2.331 59 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 59 Y C -0.099 175.848 175.900 0.079 0.000 0.992 59 Y CA -0.703 57.468 58.100 0.119 0.000 1.121 59 Y CB 1.381 39.894 38.460 0.088 0.000 1.184 59 Y HN 0.587 nan 8.280 nan 0.000 0.469 60 D N 2.045 122.567 120.400 0.203 0.000 2.277 60 D HA 0.190 4.830 4.640 0.000 0.000 0.250 60 D C -0.332 176.039 176.300 0.117 0.000 1.032 60 D CA -0.352 53.725 54.000 0.128 0.000 0.947 60 D CB 1.183 42.034 40.800 0.085 0.000 1.159 60 D HN 0.575 nan 8.370 nan 0.000 0.460 61 Q N -0.278 119.571 119.800 0.081 0.000 2.463 61 Q HA -0.161 4.180 4.340 0.000 0.000 0.299 61 Q C -0.610 175.427 176.000 0.061 0.000 1.353 61 Q CA 0.363 56.203 55.803 0.063 0.000 0.828 61 Q CB -0.855 27.917 28.738 0.056 0.000 1.157 61 Q HN 0.352 nan 8.270 nan 0.000 0.436 62 I N 1.101 121.707 120.570 0.060 0.000 2.353 62 I HA 0.361 4.532 4.170 0.000 0.000 0.293 62 I C 0.818 176.949 176.117 0.024 0.000 0.992 62 I CA -0.624 60.699 61.300 0.038 0.000 1.268 62 I CB 1.198 39.217 38.000 0.030 0.000 1.387 62 I HN 0.155 nan 8.210 nan 0.000 0.478 63 I N 6.773 127.351 120.570 0.013 0.000 2.365 63 I HA 0.383 4.553 4.170 0.000 0.000 0.291 63 I C 0.029 176.149 176.117 0.005 0.000 1.004 63 I CA -0.182 61.125 61.300 0.012 0.000 1.311 63 I CB 1.018 39.025 38.000 0.011 0.000 1.401 63 I HN 0.302 nan 8.210 nan 0.000 0.491 64 I N 5.406 125.982 120.570 0.011 0.000 2.647 64 I HA 0.289 4.459 4.170 0.000 0.000 0.295 64 I C -0.344 175.785 176.117 0.020 0.000 1.078 64 I CA -0.680 60.625 61.300 0.009 0.000 1.048 64 I CB 2.404 40.409 38.000 0.007 0.000 1.239 64 I HN 0.581 nan 8.210 nan 0.000 0.421 65 E N 6.449 126.660 120.200 0.019 0.000 2.146 65 E HA 0.497 4.847 4.350 0.000 0.000 0.282 65 E C -1.294 175.330 176.600 0.040 0.000 0.989 65 E CA -0.508 55.911 56.400 0.032 0.000 0.799 65 E CB 1.193 30.905 29.700 0.021 0.000 1.088 65 E HN 0.423 nan 8.360 nan 0.000 0.397 66 I N 3.578 124.187 120.570 0.065 0.000 2.382 66 I HA 0.266 4.436 4.170 0.000 0.000 0.285 66 I C 0.404 176.582 176.117 0.102 0.000 1.007 66 I CA -0.470 60.864 61.300 0.055 0.000 1.142 66 I CB 1.670 39.686 38.000 0.026 0.000 1.289 66 I HN 0.740 nan 8.210 nan 0.000 0.453 67 A N 4.856 127.724 122.820 0.080 0.000 2.704 67 A HA -0.112 4.208 4.320 0.000 0.000 0.299 67 A C 1.479 179.170 177.584 0.179 0.000 1.507 67 A CA 1.033 53.138 52.037 0.112 0.000 0.776 67 A CB -1.824 17.239 19.000 0.105 0.000 1.027 67 A HN 1.831 nan 8.150 nan 0.000 0.475 68 G N -2.496 106.366 108.800 0.104 0.000 2.179 68 G HA2 -0.212 3.749 3.960 0.000 0.000 0.260 68 G HA3 -0.212 3.749 3.960 0.000 0.000 0.260 68 G C -0.151 174.729 174.900 -0.034 0.000 0.977 68 G CA 0.964 46.080 45.100 0.026 0.000 0.641 68 G HN 1.790 nan 8.290 nan 0.000 0.533 69 H N 0.552 119.622 119.070 0.001 0.000 2.505 69 H HA 0.567 5.123 4.556 0.000 0.000 0.338 69 H C 0.271 175.600 175.328 0.002 0.000 1.057 69 H CA -0.561 55.488 56.048 0.002 0.000 1.202 69 H CB 1.078 30.841 29.762 0.002 0.000 1.466 69 H HN 0.247 nan 8.280 nan 0.000 0.499 70 K N 1.921 122.377 120.400 0.093 0.000 2.270 70 K HA 0.707 5.027 4.320 0.000 0.000 0.276 70 K C -0.454 176.184 176.600 0.063 0.000 1.023 70 K CA -0.559 55.763 56.287 0.059 0.000 0.955 70 K CB 1.202 33.720 32.500 0.030 0.000 0.975 70 K HN 0.633 nan 8.250 nan 0.000 0.471 71 A N 2.942 125.789 122.820 0.045 0.000 2.539 71 A HA 0.662 4.982 4.320 0.000 0.000 0.296 71 A C -1.486 176.114 177.584 0.028 0.000 1.073 71 A CA -0.779 51.279 52.037 0.036 0.000 0.700 71 A CB 1.201 20.219 19.000 0.030 0.000 1.296 71 A HN 0.769 nan 8.150 nan 0.000 0.405 72 I N 0.748 121.333 120.570 0.026 0.000 2.608 72 I HA 0.796 4.967 4.170 0.000 0.000 0.295 72 I C 0.222 176.356 176.117 0.029 0.000 1.049 72 I CA 0.266 61.582 61.300 0.027 0.000 1.063 72 I CB 2.161 40.177 38.000 0.026 0.000 1.248 72 I HN 1.218 nan 8.210 nan 0.000 0.424 73 G N 3.544 112.365 108.800 0.035 0.000 2.335 73 G HA2 0.173 4.134 3.960 0.000 0.000 0.291 73 G HA3 0.173 4.134 3.960 0.000 0.000 0.291 73 G C -1.315 173.617 174.900 0.053 0.000 1.261 73 G CA -0.600 44.524 45.100 0.039 0.000 0.871 73 G HN 0.467 nan 8.290 nan 0.000 0.491 74 T N 0.301 114.889 114.554 0.056 0.000 2.869 74 T HA 0.525 4.875 4.350 0.000 0.000 0.295 74 T C -0.197 174.549 174.700 0.076 0.000 0.987 74 T CA 0.034 62.180 62.100 0.076 0.000 1.109 74 T CB 1.302 70.210 68.868 0.068 0.000 0.932 74 T HN 0.657 nan 8.240 nan 0.000 0.518 75 V N 5.046 125.025 119.914 0.109 0.000 2.531 75 V HA 0.412 4.532 4.120 0.000 0.000 0.301 75 V C -0.205 175.978 176.094 0.148 0.000 1.034 75 V CA -0.893 61.464 62.300 0.096 0.000 0.865 75 V CB 1.602 33.460 31.823 0.058 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.040 126.322 121.223 0.099 0.000 2.312 76 L HA 0.676 5.016 4.340 0.000 0.000 0.281 76 L C -0.593 176.325 176.870 0.080 0.000 1.070 76 L CA -0.709 54.191 54.840 0.100 0.000 0.805 76 L CB 1.680 43.776 42.059 0.061 0.000 1.174 76 L HN 0.337 nan 8.230 nan 0.000 0.434 77 V N 2.122 122.089 119.914 0.088 0.000 2.487 77 V HA 0.929 5.049 4.120 0.000 0.000 0.298 77 V C 0.328 176.417 176.094 -0.008 0.000 1.028 77 V CA -0.221 62.102 62.300 0.039 0.000 0.860 77 V CB 1.306 33.170 31.823 0.068 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 5.279 114.069 108.800 -0.017 0.000 2.341 78 G HA2 0.420 4.380 3.960 0.000 0.000 0.299 78 G HA3 0.420 4.380 3.960 0.000 0.000 0.299 78 G C -3.150 171.740 174.900 -0.018 0.000 1.274 78 G CA -0.460 44.624 45.100 -0.026 0.000 0.853 78 G HN 0.373 nan 8.290 nan 0.000 0.493 79 P HA 0.199 nan 4.420 nan 0.000 0.220 79 P C 0.293 177.588 177.300 -0.008 0.000 1.778 79 P CA 0.195 63.289 63.100 -0.010 0.000 0.912 79 P CB -0.079 31.617 31.700 -0.005 0.000 1.861 80 T N 2.142 116.690 114.554 -0.010 0.000 2.919 80 T HA 0.194 4.544 4.350 0.000 0.000 0.302 80 T C -1.211 173.482 174.700 -0.012 0.000 1.031 80 T CA -1.595 60.498 62.100 -0.012 0.000 1.127 80 T CB 0.494 69.355 68.868 -0.013 0.000 0.952 80 T HN 0.061 nan 8.240 nan 0.000 0.540 81 P HA 0.143 nan 4.420 nan 0.000 0.229 81 P C -0.284 177.010 177.300 -0.011 0.000 1.160 81 P CA 0.340 63.433 63.100 -0.011 0.000 0.777 81 P CB 0.240 31.933 31.700 -0.011 0.000 0.814 82 V N 0.211 120.117 119.914 -0.012 0.000 2.932 82 V HA 0.231 4.351 4.120 0.000 0.000 0.307 82 V C -0.425 175.661 176.094 -0.012 0.000 1.147 82 V CA -1.027 61.266 62.300 -0.012 0.000 0.951 82 V CB 2.213 34.029 31.823 -0.012 0.000 1.031 82 V HN -0.138 nan 8.190 nan 0.000 0.426 83 N N 3.490 122.183 118.700 -0.011 0.000 2.475 83 N HA 0.462 5.202 4.740 0.000 0.000 0.267 83 N C -0.791 174.712 175.510 -0.010 0.000 1.169 83 N CA 0.245 53.288 53.050 -0.011 0.000 0.947 83 N CB 1.069 39.549 38.487 -0.012 0.000 1.061 83 N HN 0.539 nan 8.380 nan 0.000 0.466 84 I N 3.059 123.623 120.570 -0.010 0.000 2.466 84 I HA 0.272 4.443 4.170 0.000 0.000 0.289 84 I C -0.327 175.786 176.117 -0.008 0.000 1.026 84 I CA -0.762 60.532 61.300 -0.010 0.000 1.078 84 I CB 1.809 39.801 38.000 -0.013 0.000 1.249 84 I HN 0.161 nan 8.210 nan 0.000 0.429 85 I N 5.506 126.072 120.570 -0.008 0.000 2.301 85 I HA 0.335 4.505 4.170 0.000 0.000 0.292 85 I C 0.904 177.016 176.117 -0.009 0.000 1.046 85 I CA 0.091 61.386 61.300 -0.007 0.000 1.282 85 I CB 0.378 38.373 38.000 -0.009 0.000 1.409 85 I HN 0.615 nan 8.210 nan 0.000 0.484 86 G N 5.872 114.669 108.800 -0.005 0.000 2.537 86 G HA2 0.371 4.331 3.960 0.000 0.000 0.297 86 G HA3 0.371 4.331 3.960 0.000 0.000 0.297 86 G C 0.918 175.815 174.900 -0.005 0.000 1.310 86 G CA -0.538 44.559 45.100 -0.006 0.000 1.027 86 G HN 0.569 nan 8.290 nan 0.000 0.505 87 R N -0.421 120.076 120.500 -0.004 0.000 2.127 87 R HA -0.161 4.179 4.340 0.000 0.000 0.238 87 R C 2.378 178.678 176.300 -0.000 0.000 1.134 87 R CA 1.716 57.813 56.100 -0.004 0.000 0.975 87 R CB -0.400 29.898 30.300 -0.002 0.000 0.865 87 R HN 0.807 nan 8.270 nan 0.000 0.447 88 N N 0.580 119.283 118.700 0.005 0.000 2.205 88 N HA -0.184 4.556 4.740 0.000 0.000 0.186 88 N C 1.537 177.053 175.510 0.009 0.000 1.015 88 N CA 1.214 54.270 53.050 0.010 0.000 0.862 88 N CB -0.180 38.318 38.487 0.017 0.000 0.986 88 N HN 0.206 nan 8.380 nan 0.000 0.429 89 L N -0.940 120.287 121.223 0.006 0.000 2.408 89 L HA 0.237 4.577 4.340 0.000 0.000 0.215 89 L C 2.322 179.188 176.870 -0.007 0.000 1.081 89 L CA 0.090 54.933 54.840 0.004 0.000 0.840 89 L CB -0.180 41.883 42.059 0.007 0.000 1.002 89 L HN 0.205 nan 8.230 nan 0.000 0.468 90 M N 0.094 119.686 119.600 -0.014 0.000 2.213 90 M HA -0.155 4.325 4.480 0.000 0.000 0.263 90 M C 2.433 178.717 176.300 -0.028 0.000 1.062 90 M CA 2.206 57.489 55.300 -0.028 0.000 1.105 90 M CB -0.645 31.939 32.600 -0.027 0.000 1.385 90 M HN 0.404 nan 8.290 nan 0.000 0.417 91 T N -1.716 112.829 114.554 -0.014 0.000 2.759 91 T HA -0.161 4.189 4.350 0.000 0.000 0.269 91 T C 1.725 176.420 174.700 -0.009 0.000 1.042 91 T CA 0.940 63.034 62.100 -0.011 0.000 1.140 91 T CB -0.324 68.542 68.868 -0.003 0.000 0.864 91 T HN 0.332 nan 8.240 nan 0.000 0.455 92 Q N 1.222 121.020 119.800 -0.003 0.000 2.297 92 Q HA 0.149 4.489 4.340 0.000 0.000 0.204 92 Q C 2.352 178.358 176.000 0.010 0.000 0.962 92 Q CA 0.953 56.761 55.803 0.008 0.000 0.879 92 Q CB -0.385 28.362 28.738 0.016 0.000 0.947 92 Q HN 0.910 nan 8.270 nan 0.000 0.462 93 I N -4.288 116.269 120.570 -0.021 0.000 3.875 93 I HA 0.378 4.548 4.170 0.000 0.000 0.329 93 I C 0.802 176.866 176.117 -0.089 0.000 1.295 93 I CA 0.545 61.807 61.300 -0.063 0.000 1.129 93 I CB 0.023 37.922 38.000 -0.168 0.000 1.008 93 I HN 0.104 nan 8.210 nan 0.000 0.413 94 G N 1.805 110.578 108.800 -0.045 0.000 2.147 94 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 94 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 94 G C 0.368 175.237 174.900 -0.052 0.000 1.005 94 G CA 0.036 45.115 45.100 -0.035 0.000 0.713 94 G HN 0.947 nan 8.290 nan 0.000 0.515 95 A N 0.170 122.952 122.820 -0.064 0.000 2.440 95 A HA 0.774 5.094 4.320 0.000 0.000 0.251 95 A C 0.833 178.397 177.584 -0.033 0.000 1.089 95 A CA 1.214 53.216 52.037 -0.058 0.000 0.779 95 A CB 0.419 19.381 19.000 -0.062 0.000 1.022 95 A HN 1.835 nan 8.150 nan 0.000 0.492 96 T N 0.084 114.622 114.554 -0.027 0.000 2.896 96 T HA 0.654 5.004 4.350 0.000 0.000 0.297 96 T C -0.540 174.160 174.700 -0.001 0.000 1.108 96 T CA -0.737 61.355 62.100 -0.014 0.000 1.004 96 T CB 0.911 69.769 68.868 -0.018 0.000 1.159 96 T HN 0.430 nan 8.240 nan 0.000 0.499 97 L N 2.090 123.325 121.223 0.020 0.000 2.289 97 L HA 0.532 4.872 4.340 0.000 0.000 0.285 97 L C 0.065 176.976 176.870 0.069 0.000 1.049 97 L CA -0.776 54.100 54.840 0.060 0.000 0.804 97 L CB 0.930 43.053 42.059 0.106 0.000 1.195 97 L HN 0.669 nan 8.230 nan 0.000 0.428 98 N N 3.857 122.612 118.700 0.091 0.000 2.249 98 N HA 0.650 5.390 4.740 0.000 0.000 0.296 98 N C -1.223 174.383 175.510 0.159 0.000 1.051 98 N CA -0.304 52.761 53.050 0.025 0.000 0.815 98 N CB 2.787 41.269 38.487 -0.009 0.000 1.487 98 N HN 0.380 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574