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 1n49_1_C 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 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.127 63.100 0.044 0.000 0.800 1 P CB 0.000 31.730 31.700 0.049 0.000 0.726 2 Q N -0.717 119.103 119.800 0.032 0.000 2.147 2 Q HA 0.648 4.986 4.340 -0.003 0.000 0.287 2 Q C 0.507 176.527 176.000 0.033 0.000 0.863 2 Q CA 0.308 56.130 55.803 0.031 0.000 1.073 2 Q CB -0.654 28.109 28.738 0.041 0.000 1.298 2 Q HN 0.961 nan 8.270 nan 0.000 0.411 3 I N 1.775 122.360 120.570 0.024 0.000 2.989 3 I HA 0.426 4.594 4.170 -0.003 0.000 0.311 3 I C 1.047 177.164 176.117 -0.000 0.000 1.221 3 I CA 0.912 62.224 61.300 0.021 0.000 1.449 3 I CB -0.569 37.435 38.000 0.007 0.000 1.325 3 I HN 0.809 nan 8.210 nan 0.000 0.557 4 T N 3.428 117.993 114.554 0.018 0.000 2.944 4 T HA 0.711 5.059 4.350 -0.003 0.000 0.284 4 T C 0.619 175.221 174.700 -0.163 0.000 1.010 4 T CA -0.461 61.595 62.100 -0.074 0.000 1.025 4 T CB 1.377 70.301 68.868 0.094 0.000 1.079 4 T HN 0.647 nan 8.240 nan 0.000 0.516 5 L N 0.021 121.006 121.223 -0.398 0.000 2.653 5 L HA 0.268 4.607 4.340 -0.003 0.000 0.231 5 L C 1.364 178.059 176.870 -0.292 0.000 1.153 5 L CA -0.446 54.204 54.840 -0.317 0.000 0.933 5 L CB -0.449 41.416 42.059 -0.323 0.000 1.175 5 L HN 0.768 nan 8.230 nan 0.000 0.473 6 W N 1.548 122.842 121.300 -0.010 0.000 2.338 6 W HA -0.141 4.517 4.660 -0.003 0.000 0.304 6 W C 1.623 178.136 176.519 -0.010 0.000 1.212 6 W CA 0.949 58.288 57.345 -0.009 0.000 1.264 6 W CB -0.198 29.259 29.460 -0.005 0.000 1.142 6 W HN 0.027 nan 8.180 nan 0.000 0.512 7 K N 1.070 121.582 120.400 0.187 0.000 2.295 7 K HA 0.494 4.813 4.320 -0.003 0.000 0.239 7 K C -0.073 176.551 176.600 0.040 0.000 0.991 7 K CA -1.021 55.328 56.287 0.103 0.000 0.845 7 K CB 0.364 32.926 32.500 0.104 0.000 1.197 7 K HN -0.026 nan 8.250 nan 0.000 0.441 8 R N 2.405 122.919 120.500 0.024 0.000 2.502 8 R HA 0.081 4.419 4.340 -0.003 0.000 0.292 8 R C -1.997 174.305 176.300 0.004 0.000 0.998 8 R CA -1.225 54.877 56.100 0.002 0.000 1.056 8 R CB 0.123 30.424 30.300 0.002 0.000 0.939 8 R HN 0.526 nan 8.270 nan 0.000 0.411 9 P HA 0.075 nan 4.420 nan 0.000 0.256 9 P C -0.522 176.777 177.300 -0.001 0.000 1.688 9 P CA 0.219 63.316 63.100 -0.006 0.000 1.162 9 P CB 0.170 31.857 31.700 -0.022 0.000 1.870 10 L N 3.533 124.760 121.223 0.006 0.000 2.334 10 L HA 0.564 4.903 4.340 -0.003 0.000 0.277 10 L C 0.908 177.784 176.870 0.010 0.000 1.075 10 L CA -0.744 54.099 54.840 0.006 0.000 0.804 10 L CB 1.632 43.695 42.059 0.007 0.000 1.174 10 L HN 0.155 nan 8.230 nan 0.000 0.438 11 V N -0.920 119.000 119.914 0.009 0.000 3.202 11 V HA 0.595 4.714 4.120 -0.003 0.000 0.306 11 V C -0.437 175.664 176.094 0.011 0.000 1.283 11 V CA -0.680 61.629 62.300 0.015 0.000 1.065 11 V CB 2.036 33.871 31.823 0.020 0.000 1.079 11 V HN 0.611 nan 8.190 nan 0.000 0.448 12 T N 3.254 117.817 114.554 0.014 0.000 2.767 12 T HA 0.731 5.080 4.350 -0.003 0.000 0.284 12 T C -0.166 174.541 174.700 0.011 0.000 0.973 12 T CA 0.014 62.120 62.100 0.009 0.000 0.996 12 T CB 0.566 69.438 68.868 0.007 0.000 0.927 12 T HN 0.991 nan 8.240 nan 0.000 0.456 13 I N -0.889 119.684 120.570 0.005 0.000 2.603 13 I HA 0.951 5.119 4.170 -0.003 0.000 0.300 13 I C -0.132 175.984 176.117 -0.002 0.000 1.017 13 I CA -1.419 59.884 61.300 0.005 0.000 1.098 13 I CB 1.646 39.648 38.000 0.003 0.000 1.279 13 I HN 0.554 nan 8.210 nan 0.000 0.437 14 R N 4.310 124.809 120.500 -0.002 0.000 2.437 14 R HA 0.895 5.233 4.340 -0.003 0.000 0.310 14 R C -0.913 175.380 176.300 -0.011 0.000 0.955 14 R CA 0.081 56.176 56.100 -0.008 0.000 0.851 14 R CB 1.113 31.409 30.300 -0.007 0.000 1.161 14 R HN 1.380 nan 8.270 nan 0.000 0.446 15 I N 0.505 121.063 120.570 -0.020 0.000 2.517 15 I HA 0.706 4.875 4.170 -0.003 0.000 0.280 15 I C 1.122 177.218 176.117 -0.035 0.000 1.061 15 I CA -0.282 61.001 61.300 -0.029 0.000 1.091 15 I CB 0.990 38.965 38.000 -0.040 0.000 1.205 15 I HN 2.036 nan 8.210 nan 0.000 0.459 16 G N 3.611 112.394 108.800 -0.028 0.000 2.273 16 G HA2 0.215 4.173 3.960 -0.003 0.000 0.280 16 G HA3 0.215 4.173 3.960 -0.003 0.000 0.280 16 G C 1.750 176.635 174.900 -0.024 0.000 1.047 16 G CA 1.137 46.220 45.100 -0.028 0.000 0.869 16 G HN 3.156 nan 8.290 nan 0.000 0.502 17 G N -1.974 106.814 108.800 -0.019 0.000 2.199 17 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.254 17 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.254 17 G C 0.373 175.262 174.900 -0.019 0.000 0.982 17 G CA 0.809 45.898 45.100 -0.017 0.000 0.632 17 G HN 1.117 nan 8.290 nan 0.000 0.529 18 Q N 0.700 120.486 119.800 -0.024 0.000 2.389 18 Q HA 0.577 4.915 4.340 -0.003 0.000 0.244 18 Q C 0.698 176.685 176.000 -0.021 0.000 1.056 18 Q CA 0.439 56.227 55.803 -0.026 0.000 0.908 18 Q CB 0.634 29.350 28.738 -0.036 0.000 1.273 18 Q HN 1.100 nan 8.270 nan 0.000 0.471 19 L N 2.962 124.175 121.223 -0.017 0.000 2.361 19 L HA 0.372 4.711 4.340 -0.003 0.000 0.278 19 L C 0.274 177.136 176.870 -0.013 0.000 1.113 19 L CA 0.078 54.911 54.840 -0.013 0.000 0.849 19 L CB -0.322 41.731 42.059 -0.010 0.000 1.155 19 L HN 0.517 nan 8.230 nan 0.000 0.452 20 K N 2.339 122.732 120.400 -0.012 0.000 2.477 20 K HA 0.596 4.914 4.320 -0.003 0.000 0.255 20 K C -0.950 175.646 176.600 -0.008 0.000 0.952 20 K CA -0.777 55.502 56.287 -0.012 0.000 0.826 20 K CB 2.806 35.296 32.500 -0.018 0.000 1.331 20 K HN 0.859 nan 8.250 nan 0.000 0.437 21 E N 1.348 121.544 120.200 -0.007 0.000 2.200 21 E HA 0.454 4.802 4.350 -0.003 0.000 0.283 21 E C -1.328 175.269 176.600 -0.005 0.000 1.015 21 E CA -0.433 55.965 56.400 -0.004 0.000 0.819 21 E CB 1.113 30.811 29.700 -0.003 0.000 1.081 21 E HN 0.630 nan 8.360 nan 0.000 0.397 22 A N 4.084 126.902 122.820 -0.003 0.000 2.435 22 A HA 0.616 4.935 4.320 -0.003 0.000 0.296 22 A C -1.609 175.973 177.584 -0.005 0.000 1.147 22 A CA -0.815 51.219 52.037 -0.005 0.000 0.775 22 A CB 1.327 20.324 19.000 -0.005 0.000 1.340 22 A HN 0.591 nan 8.150 nan 0.000 0.427 23 L N 0.917 122.135 121.223 -0.009 0.000 2.305 23 L HA 0.607 4.945 4.340 -0.003 0.000 0.284 23 L C -1.356 175.506 176.870 -0.014 0.000 1.013 23 L CA -0.549 54.284 54.840 -0.011 0.000 0.819 23 L CB 1.109 43.159 42.059 -0.015 0.000 1.227 23 L HN 0.540 nan 8.230 nan 0.000 0.417 24 L N 4.929 126.143 121.223 -0.016 0.000 2.477 24 L HA 0.242 4.581 4.340 -0.003 0.000 0.272 24 L C -0.020 176.834 176.870 -0.027 0.000 1.157 24 L CA 0.610 55.438 54.840 -0.020 0.000 0.889 24 L CB -0.133 41.913 42.059 -0.021 0.000 1.158 24 L HN 0.684 nan 8.230 nan 0.000 0.473 25 N N 0.431 119.115 118.700 -0.027 0.000 2.682 25 N HA 0.148 4.887 4.740 -0.003 0.000 0.252 25 N C 0.890 176.381 175.510 -0.032 0.000 1.081 25 N CA 0.008 53.039 53.050 -0.032 0.000 0.844 25 N CB 0.892 39.361 38.487 -0.029 0.000 1.167 25 N HN 0.608 nan 8.380 nan 0.000 0.523 26 T N -1.122 113.410 114.554 -0.038 0.000 3.007 26 T HA -0.014 4.334 4.350 -0.003 0.000 0.270 26 T C 1.651 176.330 174.700 -0.035 0.000 1.107 26 T CA 0.862 62.941 62.100 -0.035 0.000 1.118 26 T CB -0.260 68.583 68.868 -0.041 0.000 0.889 26 T HN 0.391 nan 8.240 nan 0.000 0.506 27 G N 0.605 109.381 108.800 -0.040 0.000 2.956 27 G HA2 0.497 4.456 3.960 -0.003 0.000 0.207 27 G HA3 0.497 4.456 3.960 -0.003 0.000 0.207 27 G C 0.267 175.145 174.900 -0.036 0.000 1.162 27 G CA 0.060 45.136 45.100 -0.040 0.000 0.796 27 G HN 0.905 nan 8.290 nan 0.000 0.527 28 A N -0.217 122.585 122.820 -0.030 0.000 2.488 28 A HA 0.531 4.849 4.320 -0.003 0.000 0.298 28 A C 0.508 178.082 177.584 -0.016 0.000 1.044 28 A CA -0.472 51.549 52.037 -0.026 0.000 0.693 28 A CB 1.123 20.105 19.000 -0.030 0.000 1.272 28 A HN 0.047 nan 8.150 nan 0.000 0.402 29 D N 1.114 121.507 120.400 -0.011 0.000 2.081 29 D HA -0.108 4.531 4.640 -0.003 0.000 0.194 29 D C -0.255 176.046 176.300 0.002 0.000 0.986 29 D CA 1.170 55.168 54.000 -0.002 0.000 0.837 29 D CB -0.072 40.730 40.800 0.003 0.000 0.985 29 D HN 0.644 nan 8.370 nan 0.000 0.448 30 D N 0.696 121.099 120.400 0.005 0.000 2.383 30 D HA 0.184 4.822 4.640 -0.003 0.000 0.248 30 D C -0.189 176.115 176.300 0.008 0.000 1.170 30 D CA 0.360 54.368 54.000 0.013 0.000 0.977 30 D CB 1.271 42.084 40.800 0.022 0.000 1.120 30 D HN -0.112 nan 8.370 nan 0.000 0.481 31 T N 0.556 115.119 114.554 0.015 0.000 2.794 31 T HA 0.430 4.778 4.350 -0.003 0.000 0.280 31 T C -0.251 174.458 174.700 0.014 0.000 0.987 31 T CA -0.613 61.493 62.100 0.010 0.000 0.993 31 T CB 1.134 70.009 68.868 0.012 0.000 0.939 31 T HN 0.033 nan 8.240 nan 0.000 0.449 32 V N 4.626 124.542 119.914 0.003 0.000 2.540 32 V HA 0.656 4.774 4.120 -0.003 0.000 0.302 32 V C -0.776 175.314 176.094 -0.006 0.000 1.035 32 V CA -0.982 61.320 62.300 0.003 0.000 0.873 32 V CB 1.474 33.295 31.823 -0.003 0.000 0.992 32 V HN 0.589 nan 8.190 nan 0.000 0.428 33 L N 2.542 123.759 121.223 -0.009 0.000 2.323 33 L HA 0.559 4.897 4.340 -0.003 0.000 0.265 33 L C 0.305 177.159 176.870 -0.027 0.000 1.012 33 L CA -0.531 54.295 54.840 -0.022 0.000 0.820 33 L CB 1.655 43.693 42.059 -0.035 0.000 1.334 33 L HN 0.665 nan 8.230 nan 0.000 0.427 34 E N 0.782 120.963 120.200 -0.030 0.000 2.418 34 E HA 0.053 4.401 4.350 -0.003 0.000 0.261 34 E C -0.449 176.126 176.600 -0.042 0.000 1.070 34 E CA -0.509 55.872 56.400 -0.031 0.000 0.931 34 E CB 0.345 30.027 29.700 -0.029 0.000 0.954 34 E HN 0.286 nan 8.360 nan 0.000 0.439 35 E N 2.132 122.308 120.200 -0.040 0.000 2.765 35 E HA -0.100 4.248 4.350 -0.003 0.000 0.256 35 E C -0.146 176.416 176.600 -0.064 0.000 0.935 35 E CA 0.969 57.338 56.400 -0.052 0.000 0.954 35 E CB 0.240 29.913 29.700 -0.043 0.000 0.908 35 E HN 0.467 nan 8.360 nan 0.000 0.500 36 M N 0.433 119.979 119.600 -0.089 0.000 2.790 36 M HA 0.303 4.781 4.480 -0.003 0.000 0.272 36 M C -1.486 174.729 176.300 -0.142 0.000 1.168 36 M CA -0.441 54.798 55.300 -0.102 0.000 0.829 36 M CB 1.123 33.661 32.600 -0.103 0.000 1.675 36 M HN 0.255 nan 8.290 nan 0.000 0.505 37 N N 2.564 121.187 118.700 -0.128 0.000 2.414 37 N HA 0.675 5.413 4.740 -0.003 0.000 0.256 37 N C -1.665 173.725 175.510 -0.199 0.000 1.029 37 N CA -0.428 52.538 53.050 -0.140 0.000 0.948 37 N CB 1.050 39.492 38.487 -0.075 0.000 1.102 37 N HN 0.592 nan 8.380 nan 0.000 0.496 38 L N 2.620 123.640 121.223 -0.337 0.000 2.329 38 L HA 0.622 4.961 4.340 -0.003 0.000 0.279 38 L C -1.802 174.989 176.870 -0.132 0.000 1.014 38 L CA -1.675 52.910 54.840 -0.425 0.000 0.814 38 L CB 2.518 43.924 42.059 -1.088 0.000 1.257 38 L HN 0.551 nan 8.230 nan 0.000 0.424 39 P HA 0.535 nan 4.420 nan 0.000 0.278 39 P C -0.187 177.251 177.300 0.229 0.000 1.266 39 P CA 0.016 63.183 63.100 0.112 0.000 0.807 39 P CB 1.584 33.320 31.700 0.060 0.000 1.094 40 G N -1.716 107.230 108.800 0.244 0.000 2.592 40 G HA2 0.324 4.282 3.960 -0.003 0.000 0.684 40 G HA3 0.324 4.282 3.960 -0.003 0.000 0.684 40 G C -0.430 174.657 174.900 0.311 0.000 1.291 40 G CA -0.222 45.029 45.100 0.251 0.000 0.891 40 G HN 0.704 nan 8.290 nan 0.000 0.544 41 K N -0.384 120.122 120.400 0.177 0.000 2.102 41 K HA 0.848 5.166 4.320 -0.003 0.000 0.244 41 K C 0.380 176.985 176.600 0.008 0.000 1.021 41 K CA 0.765 57.074 56.287 0.038 0.000 0.913 41 K CB 0.748 33.210 32.500 -0.063 0.000 1.062 41 K HN 2.149 nan 8.250 nan 0.000 0.485 42 W N -3.196 117.935 121.300 -0.282 0.000 3.161 42 W HA 0.629 5.287 4.660 -0.003 0.000 0.314 42 W C -0.732 175.630 176.519 -0.261 0.000 1.245 42 W CA -0.590 56.481 57.345 -0.457 0.000 1.191 42 W CB 0.140 28.966 29.460 -1.057 0.000 1.392 42 W HN 0.959 nan 8.180 nan 0.000 0.568 43 K N 1.275 121.666 120.400 -0.015 0.000 2.328 43 K HA 0.853 5.172 4.320 -0.003 0.000 0.246 43 K C -3.153 173.582 176.600 0.225 0.000 0.955 43 K CA -1.585 54.674 56.287 -0.047 0.000 0.817 43 K CB 1.335 33.806 32.500 -0.049 0.000 1.208 43 K HN 0.273 nan 8.250 nan 0.000 0.432 44 P HA 0.540 nan 4.420 nan 0.000 0.285 44 P C -0.830 176.547 177.300 0.129 0.000 1.259 44 P CA -0.312 62.929 63.100 0.236 0.000 0.794 44 P CB 1.270 33.090 31.700 0.200 0.000 0.940 45 K N 1.992 122.466 120.400 0.124 0.000 2.501 45 K HA 0.672 4.990 4.320 -0.003 0.000 0.252 45 K C -1.311 175.353 176.600 0.106 0.000 0.934 45 K CA -0.728 55.619 56.287 0.099 0.000 0.797 45 K CB 1.680 34.235 32.500 0.092 0.000 1.270 45 K HN 0.584 nan 8.250 nan 0.000 0.431 46 M N 3.341 123.012 119.600 0.119 0.000 2.180 46 M HA 0.728 5.206 4.480 -0.003 0.000 0.350 46 M C -0.567 175.878 176.300 0.242 0.000 1.125 46 M CA -1.067 54.336 55.300 0.171 0.000 1.031 46 M CB 0.522 33.205 32.600 0.139 0.000 1.623 46 M HN 0.747 nan 8.290 nan 0.000 0.451 47 I N 1.391 122.099 120.570 0.231 0.000 2.689 47 I HA 0.912 5.081 4.170 -0.003 0.000 0.299 47 I C -0.365 175.664 176.117 -0.147 0.000 1.059 47 I CA -0.942 60.424 61.300 0.109 0.000 1.055 47 I CB 2.131 40.143 38.000 0.020 0.000 1.243 47 I HN 0.698 nan 8.210 nan 0.000 0.425 48 G N 2.925 111.327 108.800 -0.662 0.000 2.335 48 G HA2 0.629 4.587 3.960 -0.003 0.000 0.316 48 G HA3 0.629 4.587 3.960 -0.003 0.000 0.316 48 G C -0.187 174.339 174.900 -0.624 0.000 1.129 48 G CA -0.431 43.794 45.100 -1.459 0.000 0.899 48 G HN 1.043 nan 8.290 nan 0.000 0.448 49 G N 0.833 109.371 108.800 -0.437 0.000 2.736 49 G HA2 0.390 4.348 3.960 -0.003 0.000 0.229 49 G HA3 0.390 4.348 3.960 -0.003 0.000 0.229 49 G C 0.872 175.658 174.900 -0.190 0.000 1.380 49 G CA -0.450 44.512 45.100 -0.231 0.000 1.040 49 G HN 0.533 nan 8.290 nan 0.000 0.568 50 I N 0.127 120.629 120.570 -0.113 0.000 2.439 50 I HA 0.131 4.299 4.170 -0.003 0.000 0.251 50 I C 2.205 178.286 176.117 -0.059 0.000 1.139 50 I CA 1.781 63.034 61.300 -0.079 0.000 1.438 50 I CB -0.074 37.893 38.000 -0.054 0.000 1.085 50 I HN 0.393 nan 8.210 nan 0.000 0.427 51 G N -0.662 108.106 108.800 -0.052 0.000 3.393 51 G HA2 0.575 4.533 3.960 -0.003 0.000 0.255 51 G HA3 0.575 4.533 3.960 -0.003 0.000 0.255 51 G C 0.528 175.430 174.900 0.002 0.000 1.097 51 G CA 0.321 45.409 45.100 -0.020 0.000 0.780 51 G HN 0.780 nan 8.290 nan 0.000 0.540 52 G N -0.650 108.133 108.800 -0.028 0.000 2.320 52 G HA2 0.281 4.240 3.960 -0.003 0.000 0.274 52 G HA3 0.281 4.240 3.960 -0.003 0.000 0.274 52 G C -1.565 173.313 174.900 -0.037 0.000 1.324 52 G CA -1.075 44.069 45.100 0.074 0.000 0.957 52 G HN 0.106 nan 8.290 nan 0.000 0.481 53 F N 0.572 120.525 119.950 0.004 0.000 2.507 53 F HA 0.835 5.361 4.527 -0.002 0.000 0.327 53 F C 0.843 176.647 175.800 0.006 0.000 1.068 53 F CA -0.707 57.297 58.000 0.006 0.000 0.965 53 F CB 1.953 40.958 39.000 0.008 0.000 1.192 53 F HN 0.615 nan 8.300 nan 0.000 0.476 54 I N -1.430 119.240 120.570 0.167 0.000 2.828 54 I HA 0.858 5.026 4.170 -0.003 0.000 0.302 54 I C -0.634 175.550 176.117 0.111 0.000 1.101 54 I CA -1.254 60.108 61.300 0.104 0.000 1.031 54 I CB 1.475 39.502 38.000 0.045 0.000 1.231 54 I HN 0.512 nan 8.210 nan 0.000 0.427 55 K N 3.686 124.135 120.400 0.082 0.000 2.172 55 K HA 0.819 5.137 4.320 -0.003 0.000 0.276 55 K C -0.475 176.157 176.600 0.054 0.000 1.013 55 K CA -0.020 56.312 56.287 0.075 0.000 0.913 55 K CB 1.179 33.716 32.500 0.061 0.000 1.055 55 K HN 1.161 nan 8.250 nan 0.000 0.461 56 V N -1.863 118.088 119.914 0.062 0.000 3.181 56 V HA 0.756 4.874 4.120 -0.003 0.000 0.308 56 V C -0.674 175.453 176.094 0.056 0.000 1.214 56 V CA -1.421 60.907 62.300 0.046 0.000 1.053 56 V CB 2.092 33.949 31.823 0.056 0.000 1.069 56 V HN 0.829 nan 8.190 nan 0.000 0.441 57 R N 1.269 121.790 120.500 0.035 0.000 2.387 57 R HA 0.504 4.843 4.340 -0.003 0.000 0.314 57 R C -0.742 175.633 176.300 0.125 0.000 0.958 57 R CA -0.446 55.663 56.100 0.014 0.000 0.846 57 R CB 1.830 31.960 30.300 -0.284 0.000 1.147 57 R HN 0.906 nan 8.270 nan 0.000 0.447 58 Q N 3.644 123.520 119.800 0.127 0.000 2.331 58 Q HA 0.203 4.541 4.340 -0.003 0.000 0.257 58 Q C -1.425 174.619 176.000 0.073 0.000 0.957 58 Q CA -0.404 55.480 55.803 0.134 0.000 0.923 58 Q CB 0.671 29.471 28.738 0.103 0.000 1.212 58 Q HN 0.493 nan 8.270 nan 0.000 0.443 59 Y N 2.112 122.488 120.300 0.128 0.000 2.360 59 Y HA 0.354 4.902 4.550 -0.003 0.000 0.337 59 Y C -0.135 175.816 175.900 0.085 0.000 1.039 59 Y CA -0.733 57.447 58.100 0.132 0.000 1.109 59 Y CB 1.523 40.039 38.460 0.094 0.000 1.201 59 Y HN 0.583 nan 8.280 nan 0.000 0.458 60 D N 1.441 121.959 120.400 0.196 0.000 2.198 60 D HA 0.386 5.025 4.640 -0.003 0.000 0.247 60 D C -0.154 176.212 176.300 0.110 0.000 1.010 60 D CA 0.106 54.180 54.000 0.123 0.000 0.880 60 D CB 1.600 42.445 40.800 0.076 0.000 1.209 60 D HN 0.706 nan 8.370 nan 0.000 0.451 61 Q N 0.999 120.846 119.800 0.080 0.000 2.454 61 Q HA -0.162 4.176 4.340 -0.003 0.000 0.341 61 Q C -0.783 175.257 176.000 0.066 0.000 1.437 61 Q CA 0.703 56.543 55.803 0.062 0.000 0.935 61 Q CB -2.312 26.457 28.738 0.052 0.000 1.164 61 Q HN 0.381 nan 8.270 nan 0.000 0.373 62 I N 0.549 121.157 120.570 0.064 0.000 2.377 62 I HA 0.451 4.619 4.170 -0.003 0.000 0.293 62 I C -2.331 173.803 176.117 0.029 0.000 0.987 62 I CA -2.716 58.613 61.300 0.048 0.000 1.185 62 I CB 1.846 39.873 38.000 0.044 0.000 1.341 62 I HN 0.212 nan 8.210 nan 0.000 0.455 63 P HA 0.199 nan 4.420 nan 0.000 0.275 63 P C -0.628 176.677 177.300 0.008 0.000 1.276 63 P CA -0.059 63.050 63.100 0.015 0.000 0.782 63 P CB 0.588 32.295 31.700 0.013 0.000 0.851 64 V N 3.996 123.918 119.914 0.013 0.000 2.444 64 V HA 0.287 4.406 4.120 -0.003 0.000 0.294 64 V C 0.200 176.306 176.094 0.020 0.000 1.022 64 V CA -0.588 61.718 62.300 0.010 0.000 0.850 64 V CB 1.800 33.630 31.823 0.010 0.000 0.992 64 V HN 0.421 nan 8.190 nan 0.000 0.426 65 E N 5.033 125.243 120.200 0.016 0.000 2.109 65 E HA 0.553 4.901 4.350 -0.003 0.000 0.278 65 E C -1.136 175.483 176.600 0.032 0.000 0.954 65 E CA -0.441 55.973 56.400 0.025 0.000 0.779 65 E CB 1.027 30.733 29.700 0.010 0.000 1.093 65 E HN 0.645 nan 8.360 nan 0.000 0.401 66 I N 4.608 125.215 120.570 0.061 0.000 2.355 66 I HA 0.178 4.346 4.170 -0.003 0.000 0.288 66 I C -0.038 176.145 176.117 0.111 0.000 0.999 66 I CA -0.913 60.428 61.300 0.068 0.000 1.163 66 I CB 1.325 39.362 38.000 0.061 0.000 1.316 66 I HN 0.733 nan 8.210 nan 0.000 0.454 67 C N 5.993 125.338 119.300 0.075 0.000 3.886 67 C HA -0.175 4.283 4.460 -0.003 0.000 0.295 67 C C 1.677 176.692 174.990 0.041 0.000 1.411 67 C CA 0.913 59.981 59.018 0.082 0.000 2.059 67 C CB -2.447 25.372 27.740 0.132 0.000 1.329 67 C HN 1.299 nan 8.230 nan 0.000 0.670 68 G N -0.998 107.787 108.800 -0.025 0.000 2.234 68 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 68 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 68 G C -0.012 174.752 174.900 -0.226 0.000 0.987 68 G CA 0.617 45.636 45.100 -0.134 0.000 0.625 68 G HN 0.850 nan 8.290 nan 0.000 0.532 69 H N 1.306 120.377 119.070 0.002 0.000 2.502 69 H HA 0.598 5.153 4.556 -0.002 0.000 0.327 69 H C 0.707 176.036 175.328 0.002 0.000 1.099 69 H CA 0.527 56.576 56.048 0.003 0.000 1.323 69 H CB 1.285 31.049 29.762 0.003 0.000 1.450 69 H HN 0.643 nan 8.280 nan 0.000 0.502 70 K N 1.363 121.825 120.400 0.104 0.000 2.201 70 K HA 0.694 5.013 4.320 -0.003 0.000 0.278 70 K C -0.446 176.192 176.600 0.063 0.000 1.027 70 K CA -0.301 56.023 56.287 0.061 0.000 0.909 70 K CB 1.042 33.563 32.500 0.035 0.000 1.062 70 K HN 0.802 nan 8.250 nan 0.000 0.465 71 A N 1.613 124.460 122.820 0.046 0.000 2.515 71 A HA 0.863 5.181 4.320 -0.003 0.000 0.298 71 A C -1.139 176.462 177.584 0.029 0.000 1.059 71 A CA -0.613 51.446 52.037 0.036 0.000 0.698 71 A CB 1.086 20.106 19.000 0.034 0.000 1.289 71 A HN 0.710 nan 8.150 nan 0.000 0.404 72 I N 1.529 122.116 120.570 0.028 0.000 2.500 72 I HA 0.646 4.814 4.170 -0.003 0.000 0.286 72 I C 0.420 176.556 176.117 0.031 0.000 1.063 72 I CA -0.111 61.206 61.300 0.029 0.000 1.062 72 I CB 2.153 40.170 38.000 0.028 0.000 1.223 72 I HN 0.969 nan 8.210 nan 0.000 0.435 73 G N 3.105 111.927 108.800 0.037 0.000 2.554 73 G HA2 0.366 4.324 3.960 -0.003 0.000 0.306 73 G HA3 0.366 4.324 3.960 -0.003 0.000 0.306 73 G C -1.264 173.669 174.900 0.056 0.000 1.320 73 G CA -0.466 44.659 45.100 0.041 0.000 0.800 73 G HN 0.267 nan 8.290 nan 0.000 0.481 74 T N 0.537 115.126 114.554 0.058 0.000 2.814 74 T HA 0.492 4.840 4.350 -0.003 0.000 0.297 74 T C -0.131 174.617 174.700 0.080 0.000 0.956 74 T CA 0.086 62.233 62.100 0.078 0.000 1.123 74 T CB 1.090 69.998 68.868 0.066 0.000 0.902 74 T HN 0.473 nan 8.240 nan 0.000 0.528 75 V N 5.234 125.217 119.914 0.115 0.000 2.604 75 V HA 0.486 4.604 4.120 -0.003 0.000 0.305 75 V C -0.244 175.940 176.094 0.149 0.000 1.043 75 V CA -0.941 61.418 62.300 0.098 0.000 0.888 75 V CB 1.854 33.713 31.823 0.060 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.429 76 L N 4.748 126.033 121.223 0.103 0.000 2.307 76 L HA 0.706 5.045 4.340 -0.003 0.000 0.284 76 L C -0.767 176.152 176.870 0.082 0.000 1.023 76 L CA -0.794 54.115 54.840 0.115 0.000 0.810 76 L CB 1.831 43.934 42.059 0.074 0.000 1.231 76 L HN 0.317 nan 8.230 nan 0.000 0.423 77 V N 2.015 121.990 119.914 0.102 0.000 2.495 77 V HA 0.944 5.062 4.120 -0.003 0.000 0.298 77 V C 0.360 176.461 176.094 0.013 0.000 1.031 77 V CA -0.212 62.106 62.300 0.031 0.000 0.871 77 V CB 1.414 33.233 31.823 -0.007 0.000 0.988 77 V HN 1.017 nan 8.190 nan 0.000 0.432 78 G N 4.688 113.483 108.800 -0.007 0.000 2.428 78 G HA2 0.449 4.407 3.960 -0.003 0.000 0.305 78 G HA3 0.449 4.407 3.960 -0.003 0.000 0.305 78 G C -3.085 171.808 174.900 -0.012 0.000 1.260 78 G CA -0.469 44.625 45.100 -0.010 0.000 0.853 78 G HN 0.401 nan 8.290 nan 0.000 0.480 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.004 177.300 177.300 -0.007 0.000 1.768 79 P CA 0.405 63.501 63.100 -0.006 0.000 0.943 79 P CB -0.055 31.645 31.700 -0.000 0.000 1.936 80 T N 1.548 116.096 114.554 -0.011 0.000 2.875 80 T HA 0.382 4.731 4.350 -0.003 0.000 0.284 80 T C -1.484 173.208 174.700 -0.015 0.000 0.995 80 T CA -2.151 59.941 62.100 -0.014 0.000 1.060 80 T CB 1.016 69.875 68.868 -0.016 0.000 0.967 80 T HN 0.045 nan 8.240 nan 0.000 0.476 81 P HA 0.348 nan 4.420 nan 0.000 0.253 81 P C -0.380 176.912 177.300 -0.015 0.000 1.260 81 P CA -0.083 63.009 63.100 -0.014 0.000 0.800 81 P CB 0.100 31.793 31.700 -0.013 0.000 1.162 82 A N 0.085 122.895 122.820 -0.016 0.000 2.606 82 A HA 0.527 4.846 4.320 -0.003 0.000 0.293 82 A C -1.030 176.544 177.584 -0.017 0.000 1.082 82 A CA -0.724 51.304 52.037 -0.016 0.000 0.685 82 A CB 0.846 19.836 19.000 -0.016 0.000 1.284 82 A HN -0.144 nan 8.150 nan 0.000 0.408 83 N N 0.981 119.672 118.700 -0.016 0.000 2.437 83 N HA 0.424 5.163 4.740 -0.003 0.000 0.243 83 N C -1.299 174.203 175.510 -0.014 0.000 1.041 83 N CA 0.074 53.114 53.050 -0.016 0.000 0.940 83 N CB 0.890 39.367 38.487 -0.016 0.000 1.133 83 N HN 0.467 nan 8.380 nan 0.000 0.506 84 I N 3.007 123.568 120.570 -0.014 0.000 2.321 84 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 84 I C 0.445 176.555 176.117 -0.011 0.000 0.998 84 I CA -0.429 60.862 61.300 -0.015 0.000 1.227 84 I CB 1.070 39.058 38.000 -0.020 0.000 1.368 84 I HN 0.303 nan 8.210 nan 0.000 0.466 85 I N 6.468 127.031 120.570 -0.011 0.000 2.301 85 I HA 0.318 4.487 4.170 -0.003 0.000 0.292 85 I C 1.061 177.172 176.117 -0.011 0.000 1.046 85 I CA -0.110 61.185 61.300 -0.008 0.000 1.282 85 I CB 0.427 38.424 38.000 -0.006 0.000 1.409 85 I HN 0.681 nan 8.210 nan 0.000 0.484 86 G N 5.074 113.870 108.800 -0.007 0.000 2.588 86 G HA2 0.231 4.189 3.960 -0.003 0.000 0.281 86 G HA3 0.231 4.189 3.960 -0.003 0.000 0.281 86 G C 0.821 175.716 174.900 -0.009 0.000 1.236 86 G CA -0.463 44.632 45.100 -0.009 0.000 0.969 86 G HN 0.616 nan 8.290 nan 0.000 0.504 87 R N -0.024 120.470 120.500 -0.010 0.000 2.083 87 R HA -0.157 4.181 4.340 -0.003 0.000 0.237 87 R C 2.645 178.942 176.300 -0.005 0.000 1.137 87 R CA 1.839 57.933 56.100 -0.009 0.000 0.951 87 R CB -0.301 29.994 30.300 -0.009 0.000 0.851 87 R HN 0.747 nan 8.270 nan 0.000 0.434 88 N N 1.288 119.989 118.700 0.001 0.000 2.018 88 N HA -0.241 4.497 4.740 -0.003 0.000 0.196 88 N C 1.951 177.463 175.510 0.003 0.000 1.043 88 N CA 1.595 54.648 53.050 0.005 0.000 0.856 88 N CB -0.714 37.780 38.487 0.012 0.000 1.042 88 N HN 0.249 nan 8.380 nan 0.000 0.423 89 L N 0.610 121.836 121.223 0.005 0.000 2.131 89 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 89 L C 2.687 179.553 176.870 -0.006 0.000 1.092 89 L CA 0.627 55.470 54.840 0.004 0.000 0.759 89 L CB -0.448 41.616 42.059 0.008 0.000 0.903 89 L HN 0.130 nan 8.230 nan 0.000 0.435 90 L N -0.276 120.939 121.223 -0.013 0.000 1.989 90 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 90 L C 2.887 179.737 176.870 -0.033 0.000 1.071 90 L CA 2.176 57.001 54.840 -0.026 0.000 0.749 90 L CB -1.053 40.991 42.059 -0.024 0.000 0.890 90 L HN 0.462 nan 8.230 nan 0.000 0.431 91 T N -3.428 111.113 114.554 -0.021 0.000 2.788 91 T HA -0.259 4.089 4.350 -0.003 0.000 0.268 91 T C 1.777 176.464 174.700 -0.021 0.000 1.044 91 T CA 1.151 63.238 62.100 -0.021 0.000 1.139 91 T CB -0.347 68.515 68.868 -0.010 0.000 0.867 91 T HN 0.340 nan 8.240 nan 0.000 0.454 92 Q N 0.863 120.656 119.800 -0.012 0.000 2.181 92 Q HA -0.018 4.320 4.340 -0.003 0.000 0.205 92 Q C 2.252 178.245 176.000 -0.012 0.000 0.980 92 Q CA 1.611 57.412 55.803 -0.004 0.000 0.862 92 Q CB -0.444 28.299 28.738 0.009 0.000 0.905 92 Q HN 0.893 nan 8.270 nan 0.000 0.429 93 I N -4.267 116.278 120.570 -0.041 0.000 3.812 93 I HA 0.346 4.515 4.170 -0.003 0.000 0.320 93 I C 0.766 176.769 176.117 -0.190 0.000 1.276 93 I CA 0.418 61.656 61.300 -0.104 0.000 1.164 93 I CB -0.009 37.913 38.000 -0.130 0.000 1.009 93 I HN 0.100 nan 8.210 nan 0.000 0.431 94 G N 1.414 110.152 108.800 -0.104 0.000 2.225 94 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.264 94 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.264 94 G C 0.066 174.906 174.900 -0.099 0.000 1.060 94 G CA 0.079 45.124 45.100 -0.091 0.000 0.833 94 G HN 0.576 nan 8.290 nan 0.000 0.498 95 C N 1.207 120.454 119.300 -0.087 0.000 2.401 95 C HA 0.938 5.396 4.460 -0.003 0.000 0.365 95 C C 1.045 176.012 174.990 -0.038 0.000 1.250 95 C CA 0.787 59.763 59.018 -0.070 0.000 2.131 95 C CB 0.494 28.194 27.740 -0.066 0.000 2.445 95 C HN 1.190 nan 8.230 nan 0.000 0.550 96 T N 3.550 118.088 114.554 -0.026 0.000 2.841 96 T HA 0.553 4.901 4.350 -0.003 0.000 0.296 96 T C -1.113 173.592 174.700 0.008 0.000 1.166 96 T CA -0.781 61.316 62.100 -0.005 0.000 1.007 96 T CB 0.918 69.786 68.868 0.000 0.000 1.253 96 T HN 0.586 nan 8.240 nan 0.000 0.511 97 L N 2.207 123.451 121.223 0.035 0.000 2.272 97 L HA 0.518 4.857 4.340 -0.003 0.000 0.289 97 L C -0.426 176.530 176.870 0.144 0.000 1.032 97 L CA -0.880 54.000 54.840 0.067 0.000 0.810 97 L CB 0.993 43.093 42.059 0.068 0.000 1.205 97 L HN 0.666 nan 8.230 nan 0.000 0.422 98 N N 5.159 123.946 118.700 0.146 0.000 2.314 98 N HA 0.686 5.425 4.740 -0.003 0.000 0.294 98 N C -0.951 174.728 175.510 0.283 0.000 1.029 98 N CA -0.229 52.917 53.050 0.160 0.000 0.845 98 N CB 2.715 41.239 38.487 0.062 0.000 1.321 98 N HN 0.423 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.932 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574