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 2fnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 Q N 0.689 120.495 119.800 0.010 0.000 2.322 2 Q HA 0.683 5.024 4.340 0.001 0.000 0.265 2 Q C -1.157 174.853 176.000 0.016 0.000 0.985 2 Q CA -0.652 55.157 55.803 0.010 0.000 0.849 2 Q CB 1.024 29.774 28.738 0.021 0.000 1.274 2 Q HN 0.390 nan 8.270 nan 0.000 0.449 3 I N 3.939 124.513 120.570 0.007 0.000 2.389 3 I HA 0.279 4.449 4.170 0.001 0.000 0.288 3 I C 0.450 176.570 176.117 0.005 0.000 0.999 3 I CA -0.669 60.637 61.300 0.011 0.000 1.129 3 I CB 1.846 39.844 38.000 -0.003 0.000 1.288 3 I HN 0.700 nan 8.210 nan 0.000 0.444 4 T N 3.421 117.992 114.554 0.028 0.000 2.824 4 T HA 0.515 4.866 4.350 0.001 0.000 0.277 4 T C 0.451 175.115 174.700 -0.059 0.000 0.975 4 T CA -0.570 61.528 62.100 -0.004 0.000 0.966 4 T CB 1.330 70.267 68.868 0.115 0.000 1.054 4 T HN 0.491 nan 8.240 nan 0.000 0.533 5 L N -0.763 120.323 121.223 -0.228 0.000 3.122 5 L HA 0.338 4.678 4.340 0.001 0.000 0.274 5 L C 1.160 177.874 176.870 -0.259 0.000 1.222 5 L CA -0.545 54.156 54.840 -0.231 0.000 1.028 5 L CB -0.092 41.809 42.059 -0.264 0.000 1.386 5 L HN 0.748 nan 8.230 nan 0.000 0.578 6 W N 1.184 122.479 121.300 -0.009 0.000 2.374 6 W HA -0.049 4.612 4.660 0.002 0.000 0.288 6 W C 1.048 177.561 176.519 -0.009 0.000 1.218 6 W CA 0.475 57.815 57.345 -0.010 0.000 1.245 6 W CB 0.097 29.552 29.460 -0.007 0.000 1.126 6 W HN -0.032 nan 8.180 nan 0.000 0.545 7 K N 0.075 120.580 120.400 0.175 0.000 2.295 7 K HA 0.416 4.737 4.320 0.001 0.000 0.239 7 K C -0.126 176.497 176.600 0.039 0.000 0.991 7 K CA -1.181 55.164 56.287 0.097 0.000 0.845 7 K CB 1.567 34.122 32.500 0.092 0.000 1.197 7 K HN -0.326 nan 8.250 nan 0.000 0.441 8 R N 2.115 122.629 120.500 0.024 0.000 2.583 8 R HA 0.001 4.342 4.340 0.001 0.000 0.274 8 R C -1.943 174.360 176.300 0.004 0.000 0.998 8 R CA -0.855 55.247 56.100 0.004 0.000 1.081 8 R CB -0.099 30.203 30.300 0.003 0.000 0.940 8 R HN 0.299 nan 8.270 nan 0.000 0.413 9 P HA 0.067 nan 4.420 nan 0.000 0.231 9 P C -0.788 176.509 177.300 -0.005 0.000 1.811 9 P CA 0.197 63.292 63.100 -0.007 0.000 1.051 9 P CB 0.132 31.821 31.700 -0.019 0.000 1.951 10 L N 3.022 124.245 121.223 0.002 0.000 2.292 10 L HA 0.504 4.845 4.340 0.001 0.000 0.284 10 L C 0.843 177.716 176.870 0.004 0.000 1.065 10 L CA -0.797 54.044 54.840 0.001 0.000 0.806 10 L CB 1.656 43.717 42.059 0.004 0.000 1.175 10 L HN 0.111 nan 8.230 nan 0.000 0.431 11 V N -0.652 119.263 119.914 0.002 0.000 3.141 11 V HA 0.618 4.739 4.120 0.001 0.000 0.312 11 V C -0.149 175.948 176.094 0.006 0.000 1.157 11 V CA -0.652 61.652 62.300 0.006 0.000 1.041 11 V CB 1.984 33.810 31.823 0.005 0.000 1.071 11 V HN 0.619 nan 8.190 nan 0.000 0.441 12 T N 3.997 118.557 114.554 0.010 0.000 2.817 12 T HA 0.667 5.017 4.350 0.001 0.000 0.293 12 T C 0.034 174.740 174.700 0.010 0.000 0.964 12 T CA 0.079 62.184 62.100 0.008 0.000 1.085 12 T CB 0.516 69.390 68.868 0.009 0.000 0.921 12 T HN 0.932 nan 8.240 nan 0.000 0.502 13 I N 0.324 120.897 120.570 0.005 0.000 2.910 13 I HA 0.768 4.939 4.170 0.001 0.000 0.310 13 I C -0.339 175.778 176.117 0.001 0.000 1.043 13 I CA -1.422 59.881 61.300 0.006 0.000 1.053 13 I CB 2.057 40.058 38.000 0.001 0.000 1.242 13 I HN 0.394 nan 8.210 nan 0.000 0.452 14 R N 4.605 125.106 120.500 0.002 0.000 2.480 14 R HA 0.732 5.072 4.340 0.001 0.000 0.306 14 R C -1.899 174.396 176.300 -0.009 0.000 0.958 14 R CA -0.687 55.410 56.100 -0.004 0.000 0.861 14 R CB 1.918 32.217 30.300 -0.001 0.000 1.171 14 R HN 0.932 nan 8.270 nan 0.000 0.445 15 I N 3.166 123.724 120.570 -0.019 0.000 2.610 15 I HA 0.316 4.487 4.170 0.001 0.000 0.289 15 I C 0.413 176.508 176.117 -0.037 0.000 1.163 15 I CA 0.089 61.371 61.300 -0.029 0.000 1.044 15 I CB 1.910 39.886 38.000 -0.041 0.000 1.251 15 I HN 0.916 nan 8.210 nan 0.000 0.424 16 G N 4.702 113.482 108.800 -0.034 0.000 2.321 16 G HA2 -0.168 3.793 3.960 0.001 0.000 0.287 16 G HA3 -0.168 3.793 3.960 0.001 0.000 0.287 16 G C 1.049 175.935 174.900 -0.024 0.000 1.018 16 G CA 0.563 45.643 45.100 -0.034 0.000 0.855 16 G HN 2.087 nan 8.290 nan 0.000 0.507 17 G N -2.279 106.511 108.800 -0.018 0.000 2.162 17 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 17 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 17 G C 0.187 175.078 174.900 -0.015 0.000 0.976 17 G CA 0.969 46.060 45.100 -0.013 0.000 0.655 17 G HN 1.165 nan 8.290 nan 0.000 0.533 18 Q N -0.125 119.664 119.800 -0.020 0.000 2.316 18 Q HA 0.614 4.955 4.340 0.001 0.000 0.264 18 Q C 0.290 176.280 176.000 -0.017 0.000 0.987 18 Q CA -0.554 55.236 55.803 -0.020 0.000 0.852 18 Q CB 2.010 30.731 28.738 -0.028 0.000 1.287 18 Q HN 0.417 nan 8.270 nan 0.000 0.448 19 L N 2.402 123.617 121.223 -0.013 0.000 2.326 19 L HA 0.461 4.802 4.340 0.001 0.000 0.278 19 L C 0.189 177.052 176.870 -0.012 0.000 1.092 19 L CA -0.103 54.732 54.840 -0.010 0.000 0.810 19 L CB 0.529 42.585 42.059 -0.006 0.000 1.153 19 L HN 0.363 nan 8.230 nan 0.000 0.439 20 K N 1.997 122.390 120.400 -0.011 0.000 2.512 20 K HA 0.385 4.706 4.320 0.001 0.000 0.263 20 K C -1.218 175.377 176.600 -0.008 0.000 0.966 20 K CA -0.883 55.397 56.287 -0.012 0.000 0.851 20 K CB 2.723 35.212 32.500 -0.019 0.000 1.395 20 K HN 0.446 nan 8.250 nan 0.000 0.440 21 E N 1.182 121.377 120.200 -0.008 0.000 2.174 21 E HA 0.521 4.872 4.350 0.001 0.000 0.282 21 E C -1.499 175.097 176.600 -0.007 0.000 0.992 21 E CA -0.522 55.875 56.400 -0.005 0.000 0.803 21 E CB 1.223 30.920 29.700 -0.004 0.000 1.090 21 E HN 0.619 nan 8.360 nan 0.000 0.396 22 A N 4.146 126.962 122.820 -0.006 0.000 2.498 22 A HA 0.508 4.828 4.320 0.001 0.000 0.298 22 A C -1.665 175.914 177.584 -0.007 0.000 1.075 22 A CA -0.791 51.241 52.037 -0.008 0.000 0.714 22 A CB 1.363 20.358 19.000 -0.008 0.000 1.299 22 A HN 0.584 nan 8.150 nan 0.000 0.407 23 L N 1.775 122.993 121.223 -0.009 0.000 2.275 23 L HA 0.523 4.863 4.340 0.001 0.000 0.288 23 L C -0.702 176.160 176.870 -0.013 0.000 1.046 23 L CA -0.227 54.606 54.840 -0.011 0.000 0.805 23 L CB 0.654 42.706 42.059 -0.012 0.000 1.193 23 L HN 0.582 nan 8.230 nan 0.000 0.426 24 L N 5.500 126.714 121.223 -0.015 0.000 2.385 24 L HA 0.283 4.623 4.340 0.001 0.000 0.281 24 L C 0.007 176.865 176.870 -0.020 0.000 1.106 24 L CA -0.026 54.803 54.840 -0.018 0.000 0.856 24 L CB -0.057 41.988 42.059 -0.022 0.000 1.186 24 L HN 0.632 nan 8.230 nan 0.000 0.453 25 N N 1.836 120.525 118.700 -0.018 0.000 2.626 25 N HA 0.098 4.839 4.740 0.001 0.000 0.249 25 N C 0.873 176.373 175.510 -0.017 0.000 1.021 25 N CA -0.339 52.700 53.050 -0.019 0.000 0.886 25 N CB 1.345 39.822 38.487 -0.017 0.000 1.149 25 N HN 0.587 nan 8.380 nan 0.000 0.517 26 T N -1.135 113.407 114.554 -0.019 0.000 3.072 26 T HA 0.023 4.374 4.350 0.001 0.000 0.266 26 T C 1.482 176.174 174.700 -0.014 0.000 1.127 26 T CA 0.802 62.893 62.100 -0.015 0.000 1.107 26 T CB -0.062 68.798 68.868 -0.013 0.000 0.910 26 T HN 0.349 nan 8.240 nan 0.000 0.513 27 G N 0.426 109.214 108.800 -0.019 0.000 3.141 27 G HA2 0.536 4.497 3.960 0.001 0.000 0.218 27 G HA3 0.536 4.497 3.960 0.001 0.000 0.218 27 G C 0.330 175.219 174.900 -0.018 0.000 1.170 27 G CA -0.010 45.078 45.100 -0.020 0.000 0.769 27 G HN 0.801 nan 8.290 nan 0.000 0.546 28 A N 0.222 123.033 122.820 -0.014 0.000 2.303 28 A HA 0.563 4.884 4.320 0.001 0.000 0.320 28 A C 0.500 178.081 177.584 -0.005 0.000 1.192 28 A CA -0.498 51.532 52.037 -0.011 0.000 0.821 28 A CB 1.117 20.110 19.000 -0.011 0.000 1.188 28 A HN 0.010 nan 8.150 nan 0.000 0.492 29 D N 0.802 121.201 120.400 -0.002 0.000 2.144 29 D HA -0.031 4.609 4.640 0.001 0.000 0.200 29 D C 0.013 176.319 176.300 0.010 0.000 0.978 29 D CA 1.636 55.639 54.000 0.005 0.000 0.833 29 D CB 0.266 41.072 40.800 0.009 0.000 0.961 29 D HN 0.629 nan 8.370 nan 0.000 0.470 30 D N -0.891 119.515 120.400 0.011 0.000 2.450 30 D HA 0.275 4.915 4.640 0.001 0.000 0.238 30 D C -0.425 175.883 176.300 0.015 0.000 1.020 30 D CA -0.359 53.653 54.000 0.019 0.000 1.010 30 D CB 1.627 42.443 40.800 0.027 0.000 1.342 30 D HN -0.266 nan 8.370 nan 0.000 0.530 31 T N 0.546 115.112 114.554 0.020 0.000 2.767 31 T HA 0.458 4.809 4.350 0.001 0.000 0.288 31 T C -0.216 174.495 174.700 0.019 0.000 0.963 31 T CA -0.461 61.648 62.100 0.015 0.000 1.019 31 T CB 0.897 69.775 68.868 0.017 0.000 0.923 31 T HN 0.033 nan 8.240 nan 0.000 0.468 32 V N 5.571 125.490 119.914 0.009 0.000 2.525 32 V HA 0.478 4.598 4.120 0.001 0.000 0.299 32 V C -0.330 175.761 176.094 -0.005 0.000 1.034 32 V CA -0.853 61.451 62.300 0.007 0.000 0.863 32 V CB 1.422 33.247 31.823 0.004 0.000 0.999 32 V HN 0.729 nan 8.190 nan 0.000 0.423 33 L N 2.846 124.063 121.223 -0.010 0.000 2.334 33 L HA 0.600 4.940 4.340 0.001 0.000 0.270 33 L C 0.481 177.334 176.870 -0.029 0.000 1.018 33 L CA -0.853 53.972 54.840 -0.024 0.000 0.811 33 L CB 1.775 43.810 42.059 -0.040 0.000 1.271 33 L HN 0.581 nan 8.230 nan 0.000 0.443 34 E N 0.613 120.795 120.200 -0.031 0.000 2.436 34 E HA -0.016 4.335 4.350 0.001 0.000 0.262 34 E C -0.584 175.989 176.600 -0.044 0.000 1.063 34 E CA -0.207 56.174 56.400 -0.032 0.000 0.944 34 E CB 0.393 30.077 29.700 -0.028 0.000 0.950 34 E HN 0.339 nan 8.360 nan 0.000 0.444 35 E N 1.619 121.792 120.200 -0.044 0.000 2.765 35 E HA -0.070 4.281 4.350 0.001 0.000 0.256 35 E C -0.394 176.168 176.600 -0.063 0.000 0.935 35 E CA 1.093 57.459 56.400 -0.056 0.000 0.954 35 E CB 0.041 29.712 29.700 -0.047 0.000 0.908 35 E HN 0.328 nan 8.360 nan 0.000 0.500 36 M N 1.119 120.668 119.600 -0.086 0.000 2.880 36 M HA 0.528 5.009 4.480 0.001 0.000 0.269 36 M C -1.161 175.067 176.300 -0.120 0.000 1.248 36 M CA -1.091 54.153 55.300 -0.094 0.000 0.821 36 M CB 1.660 34.195 32.600 -0.108 0.000 1.650 36 M HN -0.051 nan 8.290 nan 0.000 0.479 37 N N 1.198 119.832 118.700 -0.109 0.000 2.421 37 N HA 0.766 5.507 4.740 0.001 0.000 0.285 37 N C -1.664 173.738 175.510 -0.180 0.000 1.027 37 N CA -0.259 52.727 53.050 -0.106 0.000 0.918 37 N CB 2.001 40.465 38.487 -0.037 0.000 1.152 37 N HN 0.596 nan 8.380 nan 0.000 0.485 38 L N 2.254 123.306 121.223 -0.285 0.000 2.350 38 L HA 0.485 4.826 4.340 0.001 0.000 0.260 38 L C -1.593 175.231 176.870 -0.077 0.000 1.015 38 L CA -1.790 52.809 54.840 -0.401 0.000 0.821 38 L CB 2.292 43.700 42.059 -1.086 0.000 1.370 38 L HN 0.239 nan 8.230 nan 0.000 0.416 39 P HA -0.160 nan 4.420 nan 0.000 0.218 39 P C 0.157 177.658 177.300 0.335 0.000 1.073 39 P CA 0.666 63.850 63.100 0.140 0.000 0.944 39 P CB -0.254 31.495 31.700 0.083 0.000 0.572 40 G N -1.206 107.781 108.800 0.311 0.000 3.185 40 G HA2 0.172 4.133 3.960 0.001 0.000 0.230 40 G HA3 0.172 4.133 3.960 0.001 0.000 0.230 40 G C 0.210 175.274 174.900 0.273 0.000 1.240 40 G CA 0.288 45.545 45.100 0.263 0.000 0.859 40 G HN 0.593 nan 8.290 nan 0.000 0.589 41 K N 1.125 121.591 120.400 0.111 0.000 2.494 41 K HA 0.349 4.670 4.320 0.001 0.000 0.273 41 K C 0.450 177.029 176.600 -0.036 0.000 0.970 41 K CA 1.038 57.311 56.287 -0.023 0.000 0.963 41 K CB 0.137 32.581 32.500 -0.094 0.000 0.913 41 K HN 1.161 nan 8.250 nan 0.000 0.502 42 W N -2.211 118.936 121.300 -0.254 0.000 2.950 42 W HA 0.705 5.365 4.660 0.001 0.000 0.340 42 W C -0.365 175.999 176.519 -0.257 0.000 1.139 42 W CA -0.796 56.272 57.345 -0.463 0.000 1.188 42 W CB 0.608 29.447 29.460 -1.034 0.000 1.426 42 W HN 0.814 nan 8.180 nan 0.000 0.531 43 K N 2.274 122.711 120.400 0.061 0.000 2.206 43 K HA 0.614 4.935 4.320 0.001 0.000 0.264 43 K C -2.954 173.795 176.600 0.248 0.000 0.967 43 K CA -1.773 54.522 56.287 0.013 0.000 0.844 43 K CB 0.632 33.132 32.500 0.000 0.000 1.099 43 K HN 0.277 nan 8.250 nan 0.000 0.441 44 P HA 0.312 nan 4.420 nan 0.000 0.268 44 P C -0.382 177.006 177.300 0.146 0.000 1.204 44 P CA 0.056 63.331 63.100 0.291 0.000 0.768 44 P CB 0.865 32.678 31.700 0.188 0.000 0.842 45 K N 2.471 122.950 120.400 0.133 0.000 2.482 45 K HA 0.793 5.114 4.320 0.001 0.000 0.257 45 K C -0.885 175.774 176.600 0.099 0.000 0.969 45 K CA -0.688 55.656 56.287 0.094 0.000 0.842 45 K CB 1.401 33.955 32.500 0.091 0.000 1.359 45 K HN 0.343 nan 8.250 nan 0.000 0.441 46 M N 2.605 122.271 119.600 0.110 0.000 2.311 46 M HA 0.589 5.070 4.480 0.001 0.000 0.325 46 M C -0.244 176.232 176.300 0.292 0.000 1.061 46 M CA -1.345 54.069 55.300 0.189 0.000 0.957 46 M CB 0.599 33.274 32.600 0.124 0.000 1.646 46 M HN 0.792 nan 8.290 nan 0.000 0.434 47 I N -0.758 119.971 120.570 0.265 0.000 2.530 47 I HA 0.819 4.990 4.170 0.001 0.000 0.297 47 I C 0.520 176.615 176.117 -0.036 0.000 1.011 47 I CA -1.017 60.383 61.300 0.167 0.000 1.107 47 I CB 1.987 40.025 38.000 0.064 0.000 1.285 47 I HN 0.708 nan 8.210 nan 0.000 0.436 48 G N 3.572 112.155 108.800 -0.363 0.000 2.335 48 G HA2 0.476 4.437 3.960 0.001 0.000 0.268 48 G HA3 0.476 4.437 3.960 0.001 0.000 0.268 48 G C 0.083 174.735 174.900 -0.414 0.000 1.228 48 G CA 0.007 44.568 45.100 -0.898 0.000 0.968 48 G HN 1.066 nan 8.290 nan 0.000 0.459 49 G N 1.107 109.692 108.800 -0.359 0.000 2.667 49 G HA2 0.506 4.467 3.960 0.001 0.000 0.310 49 G HA3 0.506 4.467 3.960 0.001 0.000 0.310 49 G C -0.101 174.706 174.900 -0.155 0.000 1.259 49 G CA -1.047 43.945 45.100 -0.179 0.000 1.019 49 G HN 0.507 nan 8.290 nan 0.000 0.496 50 I N 1.304 121.817 120.570 -0.094 0.000 2.598 50 I HA 0.209 4.380 4.170 0.001 0.000 0.284 50 I C 1.633 177.717 176.117 -0.054 0.000 1.140 50 I CA 1.870 63.128 61.300 -0.069 0.000 1.420 50 I CB 0.184 38.156 38.000 -0.047 0.000 1.387 50 I HN 1.080 nan 8.210 nan 0.000 0.553 51 G N 4.399 113.171 108.800 -0.047 0.000 2.179 51 G HA2 -0.097 3.864 3.960 0.001 0.000 0.260 51 G HA3 -0.097 3.864 3.960 0.001 0.000 0.260 51 G C 0.539 175.433 174.900 -0.010 0.000 0.977 51 G CA 0.294 45.381 45.100 -0.022 0.000 0.641 51 G HN 1.503 nan 8.290 nan 0.000 0.533 52 G N -1.784 106.990 108.800 -0.044 0.000 2.340 52 G HA2 0.470 4.430 3.960 0.001 0.000 0.282 52 G HA3 0.470 4.430 3.960 0.001 0.000 0.282 52 G C -0.692 174.168 174.900 -0.067 0.000 1.312 52 G CA -0.312 44.787 45.100 -0.003 0.000 0.942 52 G HN 0.860 nan 8.290 nan 0.000 0.495 53 F N 0.740 120.693 119.950 0.005 0.000 2.399 53 F HA 0.650 5.177 4.527 0.000 0.000 0.342 53 F C 1.234 177.039 175.800 0.007 0.000 1.106 53 F CA 0.030 58.034 58.000 0.007 0.000 1.196 53 F CB 1.326 40.331 39.000 0.009 0.000 1.163 53 F HN 0.544 nan 8.300 nan 0.000 0.547 54 I N -0.016 120.645 120.570 0.152 0.000 2.530 54 I HA 0.523 4.694 4.170 0.001 0.000 0.297 54 I C -1.046 175.137 176.117 0.109 0.000 1.011 54 I CA -1.003 60.352 61.300 0.093 0.000 1.107 54 I CB 1.756 39.776 38.000 0.034 0.000 1.285 54 I HN 0.399 nan 8.210 nan 0.000 0.436 55 K N 5.275 125.722 120.400 0.078 0.000 2.276 55 K HA 0.562 4.883 4.320 0.001 0.000 0.283 55 K C -0.518 176.106 176.600 0.041 0.000 1.044 55 K CA -0.580 55.749 56.287 0.069 0.000 0.944 55 K CB 1.665 34.199 32.500 0.057 0.000 1.012 55 K HN 0.628 nan 8.250 nan 0.000 0.472 56 V N -0.030 119.910 119.914 0.044 0.000 3.141 56 V HA 0.573 4.694 4.120 0.001 0.000 0.312 56 V C -0.761 175.328 176.094 -0.008 0.000 1.157 56 V CA -1.379 60.928 62.300 0.010 0.000 1.041 56 V CB 1.943 33.785 31.823 0.032 0.000 1.071 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.422 121.867 120.500 -0.091 0.000 2.346 57 R HA 0.522 4.863 4.340 0.001 0.000 0.311 57 R C -0.732 175.553 176.300 -0.025 0.000 0.983 57 R CA -0.467 55.526 56.100 -0.178 0.000 0.880 57 R CB 1.857 31.716 30.300 -0.735 0.000 1.100 57 R HN 0.892 nan 8.270 nan 0.000 0.453 58 Q N 3.209 123.023 119.800 0.022 0.000 2.314 58 Q HA 0.232 4.573 4.340 0.001 0.000 0.259 58 Q C -1.523 174.453 176.000 -0.039 0.000 0.951 58 Q CA -0.525 55.312 55.803 0.056 0.000 0.909 58 Q CB 0.822 29.605 28.738 0.075 0.000 1.236 58 Q HN 0.523 nan 8.270 nan 0.000 0.444 59 Y N 2.477 122.844 120.300 0.111 0.000 2.328 59 Y HA 0.318 4.868 4.550 0.001 0.000 0.337 59 Y C -0.305 175.640 175.900 0.076 0.000 0.966 59 Y CA -0.850 57.319 58.100 0.114 0.000 1.136 59 Y CB 1.474 39.982 38.460 0.080 0.000 1.170 59 Y HN 0.584 nan 8.280 nan 0.000 0.470 60 D N 2.082 122.593 120.400 0.184 0.000 2.229 60 D HA 0.191 4.832 4.640 0.001 0.000 0.249 60 D C -0.081 176.287 176.300 0.113 0.000 1.027 60 D CA -0.385 53.687 54.000 0.120 0.000 0.923 60 D CB 1.419 42.265 40.800 0.077 0.000 1.174 60 D HN 0.480 nan 8.370 nan 0.000 0.443 61 Q N -0.080 119.769 119.800 0.081 0.000 2.453 61 Q HA -0.152 4.188 4.340 0.001 0.000 0.294 61 Q C -1.023 175.016 176.000 0.065 0.000 1.295 61 Q CA 0.415 56.256 55.803 0.064 0.000 0.853 61 Q CB -0.899 27.871 28.738 0.053 0.000 1.193 61 Q HN 0.342 nan 8.270 nan 0.000 0.461 62 I N 1.216 121.827 120.570 0.068 0.000 2.342 62 I HA 0.300 4.471 4.170 0.001 0.000 0.291 62 I C -1.930 174.204 176.117 0.028 0.000 1.010 62 I CA -2.441 58.888 61.300 0.048 0.000 1.308 62 I CB 0.767 38.791 38.000 0.040 0.000 1.400 62 I HN -0.016 nan 8.210 nan 0.000 0.488 63 P HA 0.224 nan 4.420 nan 0.000 0.276 63 P C -0.761 176.544 177.300 0.007 0.000 1.235 63 P CA -0.084 63.025 63.100 0.015 0.000 0.772 63 P CB 0.829 32.536 31.700 0.012 0.000 0.871 64 V N 1.279 121.200 119.914 0.012 0.000 2.668 64 V HA 0.566 4.687 4.120 0.001 0.000 0.304 64 V C 0.174 176.280 176.094 0.019 0.000 1.071 64 V CA -0.760 61.545 62.300 0.009 0.000 0.894 64 V CB 1.445 33.273 31.823 0.009 0.000 1.008 64 V HN 0.518 nan 8.190 nan 0.000 0.425 65 E N 4.698 124.909 120.200 0.018 0.000 2.134 65 E HA 0.766 5.117 4.350 0.001 0.000 0.278 65 E C -0.812 175.811 176.600 0.038 0.000 0.959 65 E CA -0.439 55.980 56.400 0.031 0.000 0.783 65 E CB 1.612 31.324 29.700 0.020 0.000 1.095 65 E HN 0.716 nan 8.360 nan 0.000 0.399 66 I N 1.578 122.187 120.570 0.064 0.000 2.382 66 I HA 0.228 4.398 4.170 0.001 0.000 0.285 66 I C 0.033 176.208 176.117 0.097 0.000 1.007 66 I CA -0.693 60.641 61.300 0.056 0.000 1.142 66 I CB 1.331 39.353 38.000 0.036 0.000 1.289 66 I HN 0.810 nan 8.210 nan 0.000 0.453 67 C N 5.080 124.427 119.300 0.078 0.000 4.268 67 C HA -0.170 4.290 4.460 0.001 0.000 0.299 67 C C 1.634 176.730 174.990 0.176 0.000 1.429 67 C CA 0.622 59.706 59.018 0.110 0.000 2.018 67 C CB -2.616 25.186 27.740 0.102 0.000 1.277 67 C HN 1.313 nan 8.230 nan 0.000 0.767 68 G N -1.137 107.723 108.800 0.101 0.000 2.184 68 G HA2 -0.251 3.709 3.960 0.001 0.000 0.264 68 G HA3 -0.251 3.709 3.960 0.001 0.000 0.264 68 G C -0.107 174.768 174.900 -0.042 0.000 0.975 68 G CA 0.603 45.718 45.100 0.026 0.000 0.642 68 G HN 0.887 nan 8.290 nan 0.000 0.536 69 H N 0.869 119.940 119.070 0.002 0.000 2.467 69 H HA 0.598 5.155 4.556 0.001 0.000 0.326 69 H C 0.621 175.950 175.328 0.002 0.000 1.094 69 H CA 0.213 56.263 56.048 0.003 0.000 1.253 69 H CB 1.381 31.145 29.762 0.003 0.000 1.439 69 H HN 0.538 nan 8.280 nan 0.000 0.479 70 K N 1.624 122.070 120.400 0.076 0.000 2.234 70 K HA 0.675 4.996 4.320 0.001 0.000 0.282 70 K C -0.452 176.181 176.600 0.055 0.000 1.039 70 K CA -0.270 56.045 56.287 0.047 0.000 0.928 70 K CB 1.078 33.589 32.500 0.019 0.000 1.039 70 K HN 0.761 nan 8.250 nan 0.000 0.470 71 A N 1.490 124.336 122.820 0.043 0.000 2.454 71 A HA 0.899 5.220 4.320 0.001 0.000 0.302 71 A C -0.976 176.626 177.584 0.029 0.000 1.079 71 A CA -0.697 51.361 52.037 0.036 0.000 0.731 71 A CB 1.062 20.083 19.000 0.034 0.000 1.299 71 A HN 0.730 nan 8.150 nan 0.000 0.413 72 I N 1.316 121.903 120.570 0.028 0.000 2.497 72 I HA 0.627 4.797 4.170 0.001 0.000 0.284 72 I C 0.373 176.510 176.117 0.033 0.000 1.060 72 I CA -0.141 61.177 61.300 0.029 0.000 1.071 72 I CB 1.926 39.943 38.000 0.027 0.000 1.216 72 I HN 0.965 nan 8.210 nan 0.000 0.442 73 G N 3.271 112.094 108.800 0.038 0.000 2.494 73 G HA2 0.355 4.316 3.960 0.001 0.000 0.308 73 G HA3 0.355 4.316 3.960 0.001 0.000 0.308 73 G C -1.250 173.685 174.900 0.057 0.000 1.263 73 G CA -0.428 44.698 45.100 0.043 0.000 0.840 73 G HN 0.262 nan 8.290 nan 0.000 0.479 74 T N 0.496 115.086 114.554 0.060 0.000 2.832 74 T HA 0.506 4.857 4.350 0.001 0.000 0.296 74 T C -0.245 174.502 174.700 0.079 0.000 0.968 74 T CA 0.062 62.210 62.100 0.080 0.000 1.107 74 T CB 1.220 70.130 68.868 0.070 0.000 0.916 74 T HN 0.504 nan 8.240 nan 0.000 0.517 75 V N 5.392 125.373 119.914 0.112 0.000 2.487 75 V HA 0.427 4.548 4.120 0.001 0.000 0.298 75 V C -0.103 176.084 176.094 0.154 0.000 1.028 75 V CA -0.894 61.463 62.300 0.095 0.000 0.860 75 V CB 1.550 33.402 31.823 0.048 0.000 0.991 75 V HN 0.721 nan 8.190 nan 0.000 0.427 76 L N 4.880 126.166 121.223 0.104 0.000 2.343 76 L HA 0.714 5.055 4.340 0.001 0.000 0.275 76 L C -0.589 176.327 176.870 0.076 0.000 1.056 76 L CA -0.783 54.121 54.840 0.106 0.000 0.804 76 L CB 1.754 43.853 42.059 0.066 0.000 1.203 76 L HN 0.322 nan 8.230 nan 0.000 0.440 77 V N 1.397 121.355 119.914 0.074 0.000 2.531 77 V HA 0.929 5.050 4.120 0.001 0.000 0.301 77 V C 0.256 176.337 176.094 -0.021 0.000 1.034 77 V CA -0.210 62.097 62.300 0.012 0.000 0.865 77 V CB 1.431 33.255 31.823 0.003 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 5.104 113.889 108.800 -0.026 0.000 2.340 78 G HA2 0.448 4.409 3.960 0.001 0.000 0.299 78 G HA3 0.448 4.409 3.960 0.001 0.000 0.299 78 G C -3.278 171.609 174.900 -0.021 0.000 1.291 78 G CA -0.590 44.494 45.100 -0.027 0.000 0.841 78 G HN 0.396 nan 8.290 nan 0.000 0.500 79 P HA 0.238 nan 4.420 nan 0.000 0.244 79 P C -0.151 177.141 177.300 -0.012 0.000 1.769 79 P CA 0.433 63.525 63.100 -0.013 0.000 1.102 79 P CB 0.329 32.025 31.700 -0.008 0.000 1.937 80 T N 2.684 117.230 114.554 -0.014 0.000 2.895 80 T HA 0.445 4.796 4.350 0.001 0.000 0.283 80 T C -1.439 173.253 174.700 -0.014 0.000 1.014 80 T CA -2.230 59.862 62.100 -0.014 0.000 1.037 80 T CB 0.854 69.713 68.868 -0.014 0.000 1.006 80 T HN -0.016 nan 8.240 nan 0.000 0.468 81 P HA 0.265 nan 4.420 nan 0.000 0.222 81 P C -0.369 176.923 177.300 -0.013 0.000 1.147 81 P CA 0.352 63.444 63.100 -0.013 0.000 0.790 81 P CB 0.195 31.887 31.700 -0.014 0.000 0.780 82 A N -1.111 121.700 122.820 -0.014 0.000 2.604 82 A HA 0.443 4.764 4.320 0.001 0.000 0.295 82 A C -1.017 176.559 177.584 -0.014 0.000 1.067 82 A CA -0.773 51.256 52.037 -0.013 0.000 0.683 82 A CB 0.682 19.675 19.000 -0.012 0.000 1.281 82 A HN -0.200 nan 8.150 nan 0.000 0.407 83 N N 0.700 119.392 118.700 -0.014 0.000 2.447 83 N HA 0.279 5.019 4.740 0.001 0.000 0.263 83 N C -0.888 174.615 175.510 -0.012 0.000 1.226 83 N CA 0.778 53.819 53.050 -0.015 0.000 0.906 83 N CB 0.449 38.926 38.487 -0.016 0.000 1.060 83 N HN 0.539 nan 8.380 nan 0.000 0.468 84 I N 3.379 123.943 120.570 -0.011 0.000 2.447 84 I HA 0.257 4.427 4.170 0.001 0.000 0.287 84 I C -0.361 175.752 176.117 -0.007 0.000 1.023 84 I CA -0.729 60.565 61.300 -0.010 0.000 1.083 84 I CB 1.663 39.657 38.000 -0.010 0.000 1.245 84 I HN 0.173 nan 8.210 nan 0.000 0.434 85 I N 5.747 126.313 120.570 -0.007 0.000 2.312 85 I HA 0.372 4.542 4.170 0.001 0.000 0.291 85 I C 0.856 176.970 176.117 -0.005 0.000 1.031 85 I CA 0.028 61.325 61.300 -0.005 0.000 1.293 85 I CB 0.488 38.484 38.000 -0.006 0.000 1.403 85 I HN 0.583 nan 8.210 nan 0.000 0.484 86 G N 5.774 114.574 108.800 -0.001 0.000 2.613 86 G HA2 0.408 4.369 3.960 0.001 0.000 0.303 86 G HA3 0.408 4.369 3.960 0.001 0.000 0.303 86 G C 0.845 175.746 174.900 0.001 0.000 1.312 86 G CA -0.559 44.541 45.100 -0.001 0.000 1.036 86 G HN 0.565 nan 8.290 nan 0.000 0.513 87 R N 0.141 120.641 120.500 0.001 0.000 2.152 87 R HA -0.131 4.210 4.340 0.001 0.000 0.232 87 R C 2.393 178.697 176.300 0.006 0.000 1.117 87 R CA 1.377 57.478 56.100 0.001 0.000 0.981 87 R CB -0.178 30.123 30.300 0.002 0.000 0.870 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.376 120.082 118.700 0.011 0.000 2.149 88 N HA -0.204 4.536 4.740 0.001 0.000 0.188 88 N C 1.522 177.041 175.510 0.015 0.000 1.019 88 N CA 1.547 54.606 53.050 0.015 0.000 0.857 88 N CB -0.273 38.227 38.487 0.022 0.000 0.997 88 N HN 0.307 nan 8.380 nan 0.000 0.426 89 L N -0.268 120.963 121.223 0.013 0.000 2.470 89 L HA 0.218 4.559 4.340 0.001 0.000 0.219 89 L C 2.441 179.315 176.870 0.005 0.000 1.071 89 L CA -0.012 54.836 54.840 0.013 0.000 0.850 89 L CB -0.144 41.923 42.059 0.014 0.000 1.040 89 L HN -0.007 nan 8.230 nan 0.000 0.475 90 L N 0.260 121.482 121.223 -0.002 0.000 2.042 90 L HA -0.193 4.147 4.340 0.001 0.000 0.210 90 L C 2.852 179.715 176.870 -0.012 0.000 1.076 90 L CA 2.014 56.846 54.840 -0.013 0.000 0.749 90 L CB -1.067 40.983 42.059 -0.016 0.000 0.893 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 T N -3.279 111.274 114.554 -0.002 0.000 2.788 91 T HA -0.232 4.119 4.350 0.001 0.000 0.268 91 T C 1.775 176.478 174.700 0.006 0.000 1.044 91 T CA 1.065 63.165 62.100 0.001 0.000 1.139 91 T CB -0.312 68.559 68.868 0.005 0.000 0.867 91 T HN 0.382 nan 8.240 nan 0.000 0.454 92 Q N 0.982 120.789 119.800 0.012 0.000 2.124 92 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 92 Q C 2.407 178.426 176.000 0.032 0.000 0.977 92 Q CA 1.516 57.333 55.803 0.022 0.000 0.850 92 Q CB -0.452 28.302 28.738 0.026 0.000 0.901 92 Q HN 0.856 nan 8.270 nan 0.000 0.429 93 I N -3.757 116.825 120.570 0.021 0.000 3.684 93 I HA 0.315 4.486 4.170 0.001 0.000 0.304 93 I C 0.804 176.909 176.117 -0.019 0.000 1.278 93 I CA 0.607 61.921 61.300 0.024 0.000 1.272 93 I CB -0.130 37.859 38.000 -0.018 0.000 1.029 93 I HN 0.171 nan 8.210 nan 0.000 0.458 94 G N 1.411 110.205 108.800 -0.010 0.000 2.160 94 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 94 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 94 G C 0.209 175.084 174.900 -0.042 0.000 1.022 94 G CA 0.068 45.159 45.100 -0.016 0.000 0.741 94 G HN 0.590 nan 8.290 nan 0.000 0.508 95 C N 2.145 121.414 119.300 -0.051 0.000 2.585 95 C HA 0.787 5.247 4.460 0.001 0.000 0.406 95 C C 1.212 176.183 174.990 -0.031 0.000 1.312 95 C CA 0.751 59.736 59.018 -0.055 0.000 1.924 95 C CB -0.483 27.221 27.740 -0.060 0.000 2.578 95 C HN 1.017 nan 8.230 nan 0.000 0.580 96 T N 4.593 119.131 114.554 -0.027 0.000 2.916 96 T HA 0.626 4.976 4.350 0.001 0.000 0.292 96 T C -0.769 173.929 174.700 -0.004 0.000 1.064 96 T CA -0.822 61.270 62.100 -0.015 0.000 1.011 96 T CB 1.041 69.898 68.868 -0.019 0.000 1.152 96 T HN 0.595 nan 8.240 nan 0.000 0.510 97 L N 2.010 123.242 121.223 0.014 0.000 2.307 97 L HA 0.550 4.890 4.340 0.001 0.000 0.282 97 L C 0.125 177.027 176.870 0.055 0.000 1.051 97 L CA -0.788 54.082 54.840 0.050 0.000 0.804 97 L CB 0.942 43.054 42.059 0.088 0.000 1.197 97 L HN 0.691 nan 8.230 nan 0.000 0.431 98 N N 3.567 122.318 118.700 0.086 0.000 2.260 98 N HA 0.657 5.398 4.740 0.001 0.000 0.293 98 N C -1.269 174.343 175.510 0.170 0.000 1.058 98 N CA -0.359 52.709 53.050 0.029 0.000 0.824 98 N CB 2.902 41.385 38.487 -0.006 0.000 1.551 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574