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 1xl2_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.925 120.736 119.800 0.018 0.000 2.333 2 Q HA 0.555 4.906 4.340 0.018 0.000 0.268 2 Q C -1.011 175.000 176.000 0.019 0.000 1.007 2 Q CA -0.774 55.038 55.803 0.015 0.000 0.810 2 Q CB 0.968 29.718 28.738 0.020 0.000 1.264 2 Q HN 0.304 nan 8.270 nan 0.000 0.452 3 I N 3.463 124.039 120.570 0.010 0.000 2.312 3 I HA 0.193 4.374 4.170 0.018 0.000 0.290 3 I C 0.682 176.803 176.117 0.007 0.000 1.008 3 I CA -0.303 61.005 61.300 0.012 0.000 1.226 3 I CB 0.894 38.895 38.000 0.001 0.000 1.371 3 I HN 0.651 nan 8.210 nan 0.000 0.468 4 T N 6.151 120.722 114.554 0.029 0.000 2.898 4 T HA 0.353 4.714 4.350 0.018 0.000 0.301 4 T C 1.007 175.695 174.700 -0.020 0.000 1.049 4 T CA 0.022 62.136 62.100 0.023 0.000 1.095 4 T CB 0.457 69.414 68.868 0.148 0.000 0.976 4 T HN 0.503 nan 8.240 nan 0.000 0.539 5 L N 3.008 124.151 121.223 -0.132 0.000 2.857 5 L HA 0.269 4.620 4.340 0.018 0.000 0.249 5 L C 1.144 177.945 176.870 -0.115 0.000 1.172 5 L CA -0.316 54.444 54.840 -0.132 0.000 0.980 5 L CB 0.018 41.966 42.059 -0.186 0.000 1.299 5 L HN 0.774 nan 8.230 nan 0.000 0.535 6 W N 0.750 122.043 121.300 -0.011 0.000 2.425 6 W HA -0.074 4.597 4.660 0.018 0.000 0.277 6 W C 0.986 177.498 176.519 -0.012 0.000 1.231 6 W CA 0.092 57.430 57.345 -0.012 0.000 1.248 6 W CB 0.132 29.587 29.460 -0.008 0.000 1.117 6 W HN 0.177 nan 8.180 nan 0.000 0.568 7 Q N -0.918 119.005 119.800 0.205 0.000 2.416 7 Q HA 0.367 4.718 4.340 0.018 0.000 0.279 7 Q C -0.241 175.794 176.000 0.057 0.000 1.101 7 Q CA -0.986 54.885 55.803 0.113 0.000 0.830 7 Q CB 0.964 29.758 28.738 0.094 0.000 1.402 7 Q HN -0.119 nan 8.270 nan 0.000 0.445 8 R N 2.123 122.645 120.500 0.036 0.000 2.537 8 R HA 0.031 4.382 4.340 0.018 0.000 0.281 8 R C -1.877 174.432 176.300 0.014 0.000 0.988 8 R CA -0.642 55.467 56.100 0.015 0.000 1.077 8 R CB -0.173 30.132 30.300 0.009 0.000 0.932 8 R HN 0.366 nan 8.270 nan 0.000 0.409 9 P HA 0.044 nan 4.420 nan 0.000 0.237 9 P C -0.744 176.557 177.300 0.002 0.000 1.788 9 P CA 0.216 63.318 63.100 0.002 0.000 1.061 9 P CB 0.088 31.782 31.700 -0.010 0.000 1.967 10 L N 3.097 124.324 121.223 0.007 0.000 2.292 10 L HA 0.461 4.812 4.340 0.018 0.000 0.284 10 L C 0.948 177.823 176.870 0.007 0.000 1.065 10 L CA -0.726 54.117 54.840 0.005 0.000 0.806 10 L CB 1.397 43.461 42.059 0.007 0.000 1.175 10 L HN 0.113 nan 8.230 nan 0.000 0.431 11 V N -0.599 119.317 119.914 0.005 0.000 3.141 11 V HA 0.609 4.739 4.120 0.018 0.000 0.312 11 V C -0.093 176.005 176.094 0.007 0.000 1.157 11 V CA -0.681 61.624 62.300 0.008 0.000 1.041 11 V CB 1.952 33.780 31.823 0.007 0.000 1.071 11 V HN 0.598 nan 8.190 nan 0.000 0.441 12 T N 3.505 118.065 114.554 0.010 0.000 2.817 12 T HA 0.685 5.046 4.350 0.018 0.000 0.293 12 T C -0.029 174.678 174.700 0.011 0.000 0.964 12 T CA 0.141 62.246 62.100 0.009 0.000 1.085 12 T CB 0.389 69.263 68.868 0.010 0.000 0.921 12 T HN 0.896 nan 8.240 nan 0.000 0.502 13 I N -0.000 120.573 120.570 0.006 0.000 2.957 13 I HA 0.789 4.970 4.170 0.018 0.000 0.310 13 I C -0.649 175.469 176.117 0.002 0.000 1.063 13 I CA -1.293 60.011 61.300 0.007 0.000 1.033 13 I CB 2.202 40.204 38.000 0.002 0.000 1.230 13 I HN 0.386 nan 8.210 nan 0.000 0.447 14 K N 4.449 124.850 120.400 0.002 0.000 2.507 14 K HA 0.610 4.941 4.320 0.018 0.000 0.252 14 K C -2.001 174.594 176.600 -0.008 0.000 0.943 14 K CA -0.668 55.617 56.287 -0.004 0.000 0.808 14 K CB 2.436 34.936 32.500 -0.001 0.000 1.142 14 K HN 0.875 nan 8.250 nan 0.000 0.426 15 I N 4.528 125.088 120.570 -0.017 0.000 2.439 15 I HA 0.472 4.653 4.170 0.018 0.000 0.285 15 I C 0.274 176.373 176.117 -0.030 0.000 1.021 15 I CA 0.440 61.724 61.300 -0.026 0.000 1.091 15 I CB 1.047 39.025 38.000 -0.038 0.000 1.242 15 I HN 1.020 nan 8.210 nan 0.000 0.439 16 G N 5.230 114.015 108.800 -0.026 0.000 2.556 16 G HA2 -0.279 3.692 3.960 0.018 0.000 0.283 16 G HA3 -0.279 3.692 3.960 0.018 0.000 0.283 16 G C 0.532 175.422 174.900 -0.016 0.000 1.177 16 G CA 0.075 45.161 45.100 -0.022 0.000 0.978 16 G HN 1.338 nan 8.290 nan 0.000 0.554 17 G N 0.078 108.869 108.800 -0.016 0.000 4.294 17 G HA2 0.533 4.503 3.960 0.018 0.000 0.301 17 G HA3 0.533 4.503 3.960 0.018 0.000 0.301 17 G C 0.134 175.026 174.900 -0.014 0.000 1.321 17 G CA 0.294 45.387 45.100 -0.012 0.000 1.190 17 G HN 0.569 nan 8.290 nan 0.000 0.600 18 Q N 0.613 120.402 119.800 -0.017 0.000 2.325 18 Q HA 0.433 4.784 4.340 0.018 0.000 0.270 18 Q C -1.177 174.814 176.000 -0.015 0.000 1.020 18 Q CA -0.726 55.066 55.803 -0.018 0.000 0.785 18 Q CB 2.844 31.567 28.738 -0.025 0.000 1.259 18 Q HN 0.111 nan 8.270 nan 0.000 0.452 19 L N 2.620 123.836 121.223 -0.011 0.000 2.307 19 L HA 0.478 4.829 4.340 0.018 0.000 0.282 19 L C -0.060 176.804 176.870 -0.010 0.000 1.051 19 L CA 0.236 55.071 54.840 -0.008 0.000 0.804 19 L CB 0.926 42.982 42.059 -0.004 0.000 1.197 19 L HN 0.415 nan 8.230 nan 0.000 0.431 20 K N 1.152 121.546 120.400 -0.009 0.000 2.536 20 K HA 0.416 4.747 4.320 0.018 0.000 0.269 20 K C -1.270 175.326 176.600 -0.006 0.000 0.965 20 K CA -0.935 55.346 56.287 -0.010 0.000 0.860 20 K CB 2.457 34.948 32.500 -0.015 0.000 1.423 20 K HN 0.531 nan 8.250 nan 0.000 0.438 21 E N 1.136 121.333 120.200 -0.006 0.000 2.283 21 E HA 0.541 4.902 4.350 0.018 0.000 0.278 21 E C -1.441 175.156 176.600 -0.006 0.000 1.027 21 E CA -0.533 55.865 56.400 -0.004 0.000 0.843 21 E CB 1.154 30.852 29.700 -0.003 0.000 1.062 21 E HN 0.603 nan 8.360 nan 0.000 0.401 22 A N 4.120 126.937 122.820 -0.004 0.000 2.539 22 A HA 0.488 4.818 4.320 0.018 0.000 0.296 22 A C -1.742 175.839 177.584 -0.006 0.000 1.073 22 A CA -0.810 51.223 52.037 -0.007 0.000 0.700 22 A CB 1.403 20.399 19.000 -0.007 0.000 1.296 22 A HN 0.594 nan 8.150 nan 0.000 0.405 23 L N 1.837 123.055 121.223 -0.009 0.000 2.275 23 L HA 0.524 4.875 4.340 0.018 0.000 0.288 23 L C -0.650 176.213 176.870 -0.013 0.000 1.046 23 L CA -0.251 54.583 54.840 -0.010 0.000 0.805 23 L CB 0.739 42.791 42.059 -0.012 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.119 126.333 121.223 -0.014 0.000 2.407 24 L HA 0.251 4.602 4.340 0.018 0.000 0.282 24 L C -0.330 176.528 176.870 -0.020 0.000 1.110 24 L CA 0.011 54.841 54.840 -0.018 0.000 0.863 24 L CB 0.038 42.085 42.059 -0.021 0.000 1.207 24 L HN 0.569 nan 8.230 nan 0.000 0.454 25 D N 2.191 122.579 120.400 -0.019 0.000 2.461 25 D HA 0.104 4.755 4.640 0.018 0.000 0.240 25 D C 1.223 177.511 176.300 -0.020 0.000 1.094 25 D CA -0.344 53.644 54.000 -0.021 0.000 0.868 25 D CB 1.518 42.305 40.800 -0.021 0.000 1.062 25 D HN 0.573 nan 8.370 nan 0.000 0.530 26 T N -0.253 114.289 114.554 -0.021 0.000 3.035 26 T HA 0.013 4.373 4.350 0.018 0.000 0.268 26 T C 1.755 176.445 174.700 -0.017 0.000 1.109 26 T CA 0.720 62.810 62.100 -0.016 0.000 1.119 26 T CB 0.064 68.924 68.868 -0.014 0.000 0.900 26 T HN 0.289 nan 8.240 nan 0.000 0.503 27 G N 0.872 109.659 108.800 -0.022 0.000 2.744 27 G HA2 0.441 4.412 3.960 0.018 0.000 0.211 27 G HA3 0.441 4.412 3.960 0.018 0.000 0.211 27 G C 0.526 175.412 174.900 -0.023 0.000 1.143 27 G CA 0.065 45.151 45.100 -0.024 0.000 0.788 27 G HN 0.824 nan 8.290 nan 0.000 0.534 28 A N 0.568 123.375 122.820 -0.021 0.000 2.260 28 A HA 0.506 4.837 4.320 0.018 0.000 0.308 28 A C 0.751 178.328 177.584 -0.011 0.000 1.254 28 A CA -0.460 51.566 52.037 -0.020 0.000 0.874 28 A CB 0.707 19.695 19.000 -0.020 0.000 1.153 28 A HN 0.068 nan 8.150 nan 0.000 0.527 29 D N 1.005 121.400 120.400 -0.009 0.000 2.144 29 D HA -0.047 4.604 4.640 0.018 0.000 0.200 29 D C -0.038 176.265 176.300 0.005 0.000 0.978 29 D CA 1.472 55.472 54.000 -0.000 0.000 0.833 29 D CB 0.227 41.030 40.800 0.004 0.000 0.961 29 D HN 0.609 nan 8.370 nan 0.000 0.470 30 D N -0.387 120.016 120.400 0.004 0.000 2.374 30 D HA 0.260 4.911 4.640 0.018 0.000 0.239 30 D C -0.291 176.014 176.300 0.007 0.000 0.991 30 D CA -0.296 53.711 54.000 0.012 0.000 0.960 30 D CB 1.636 42.447 40.800 0.018 0.000 1.284 30 D HN -0.268 nan 8.370 nan 0.000 0.512 31 T N 0.579 115.142 114.554 0.014 0.000 2.767 31 T HA 0.435 4.796 4.350 0.018 0.000 0.288 31 T C -0.151 174.558 174.700 0.014 0.000 0.963 31 T CA -0.477 61.629 62.100 0.011 0.000 1.019 31 T CB 0.896 69.772 68.868 0.014 0.000 0.923 31 T HN 0.032 nan 8.240 nan 0.000 0.468 32 V N 5.564 125.480 119.914 0.004 0.000 2.483 32 V HA 0.492 4.623 4.120 0.018 0.000 0.297 32 V C -0.327 175.764 176.094 -0.005 0.000 1.027 32 V CA -0.866 61.436 62.300 0.003 0.000 0.855 32 V CB 1.387 33.207 31.823 -0.004 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.685 124.903 121.223 -0.007 0.000 2.334 33 L HA 0.580 4.931 4.340 0.018 0.000 0.273 33 L C 0.673 177.527 176.870 -0.026 0.000 1.013 33 L CA -0.756 54.072 54.840 -0.021 0.000 0.816 33 L CB 1.869 43.907 42.059 -0.034 0.000 1.278 33 L HN 0.835 nan 8.230 nan 0.000 0.431 34 E N 0.870 121.053 120.200 -0.028 0.000 2.436 34 E HA -0.069 4.292 4.350 0.018 0.000 0.262 34 E C -0.345 176.229 176.600 -0.042 0.000 1.063 34 E CA -0.618 55.764 56.400 -0.030 0.000 0.944 34 E CB 0.620 30.303 29.700 -0.027 0.000 0.950 34 E HN 0.466 nan 8.360 nan 0.000 0.444 35 E N 3.060 123.235 120.200 -0.041 0.000 2.765 35 E HA -0.050 4.311 4.350 0.018 0.000 0.256 35 E C -0.473 176.090 176.600 -0.060 0.000 0.935 35 E CA 0.984 57.353 56.400 -0.052 0.000 0.954 35 E CB 0.053 29.728 29.700 -0.042 0.000 0.908 35 E HN 0.550 nan 8.360 nan 0.000 0.500 36 M N 1.254 120.805 119.600 -0.082 0.000 2.732 36 M HA 0.427 4.918 4.480 0.018 0.000 0.272 36 M C -1.277 174.950 176.300 -0.123 0.000 1.203 36 M CA -0.846 54.399 55.300 -0.092 0.000 0.841 36 M CB 1.699 34.239 32.600 -0.098 0.000 1.685 36 M HN 0.109 nan 8.290 nan 0.000 0.492 37 S N 2.298 117.934 115.700 -0.107 0.000 2.422 37 S HA 0.724 5.204 4.470 0.018 0.000 0.298 37 S C -0.649 173.856 174.600 -0.159 0.000 1.118 37 S CA -0.714 57.421 58.200 -0.108 0.000 1.083 37 S CB 0.397 63.566 63.200 -0.053 0.000 0.971 37 S HN 0.504 nan 8.310 nan 0.000 0.478 38 L N 4.156 125.219 121.223 -0.266 0.000 2.346 38 L HA 0.553 4.904 4.340 0.018 0.000 0.274 38 L C -2.166 174.627 176.870 -0.129 0.000 1.007 38 L CA -2.313 52.326 54.840 -0.335 0.000 0.818 38 L CB 1.337 42.921 42.059 -0.792 0.000 1.284 38 L HN 0.367 nan 8.230 nan 0.000 0.424 39 P HA 0.429 nan 4.420 nan 0.000 0.272 39 P C 0.010 177.435 177.300 0.208 0.000 1.230 39 P CA 0.104 63.253 63.100 0.083 0.000 0.788 39 P CB 0.806 32.536 31.700 0.051 0.000 0.949 40 G N 0.313 109.250 108.800 0.228 0.000 2.710 40 G HA2 -0.131 3.839 3.960 0.018 0.000 0.668 40 G HA3 -0.131 3.839 3.960 0.018 0.000 0.668 40 G C -0.780 174.340 174.900 0.366 0.000 1.320 40 G CA -0.889 44.363 45.100 0.254 0.000 0.860 40 G HN 0.650 nan 8.290 nan 0.000 0.538 41 R N -0.478 120.151 120.500 0.215 0.000 2.546 41 R HA 0.691 5.042 4.340 0.018 0.000 0.266 41 R C 0.323 176.672 176.300 0.081 0.000 1.086 41 R CA 0.187 56.328 56.100 0.069 0.000 1.160 41 R CB 0.951 31.198 30.300 -0.089 0.000 1.138 41 R HN 0.796 nan 8.270 nan 0.000 0.567 42 W N -0.557 120.596 121.300 -0.245 0.000 2.961 42 W HA 0.477 5.145 4.660 0.014 0.000 0.368 42 W C -1.501 174.877 176.519 -0.234 0.000 1.213 42 W CA -0.935 56.159 57.345 -0.419 0.000 1.173 42 W CB 0.547 29.442 29.460 -0.941 0.000 1.487 42 W HN 0.295 nan 8.180 nan 0.000 0.585 43 K N 1.822 122.258 120.400 0.060 0.000 2.324 43 K HA 0.433 4.764 4.320 0.018 0.000 0.253 43 K C -2.534 174.199 176.600 0.222 0.000 0.932 43 K CA -1.738 54.550 56.287 0.001 0.000 0.799 43 K CB 2.709 35.207 32.500 -0.003 0.000 1.154 43 K HN -0.043 nan 8.250 nan 0.000 0.425 44 P HA 0.100 nan 4.420 nan 0.000 0.271 44 P C -1.063 176.317 177.300 0.134 0.000 1.218 44 P CA -0.123 63.121 63.100 0.241 0.000 0.780 44 P CB 0.985 32.779 31.700 0.157 0.000 0.901 45 K N 2.121 122.598 120.400 0.128 0.000 2.556 45 K HA 0.553 4.884 4.320 0.018 0.000 0.274 45 K C -1.284 175.382 176.600 0.110 0.000 0.966 45 K CA -0.809 55.538 56.287 0.100 0.000 0.865 45 K CB 1.878 34.434 32.500 0.093 0.000 1.444 45 K HN 0.402 nan 8.250 nan 0.000 0.433 46 M N 4.587 124.264 119.600 0.129 0.000 2.321 46 M HA 0.475 4.966 4.480 0.018 0.000 0.315 46 M C -0.574 175.912 176.300 0.310 0.000 1.052 46 M CA -0.927 54.496 55.300 0.204 0.000 0.936 46 M CB 1.616 34.311 32.600 0.158 0.000 1.639 46 M HN 0.520 nan 8.290 nan 0.000 0.433 47 I N -0.529 120.198 120.570 0.262 0.000 2.689 47 I HA 1.059 5.240 4.170 0.018 0.000 0.299 47 I C -0.435 175.520 176.117 -0.271 0.000 1.059 47 I CA -0.678 60.670 61.300 0.081 0.000 1.055 47 I CB 2.227 40.232 38.000 0.009 0.000 1.243 47 I HN 0.675 nan 8.210 nan 0.000 0.425 48 G N 1.959 110.310 108.800 -0.748 0.000 2.680 48 G HA2 0.858 4.829 3.960 0.018 0.000 0.290 48 G HA3 0.858 4.829 3.960 0.018 0.000 0.290 48 G C -0.981 173.514 174.900 -0.674 0.000 1.355 48 G CA -0.604 43.660 45.100 -1.393 0.000 0.903 48 G HN 1.145 nan 8.290 nan 0.000 0.474 49 G N -1.260 107.232 108.800 -0.512 0.000 2.561 49 G HA2 0.460 4.431 3.960 0.018 0.000 0.310 49 G HA3 0.460 4.431 3.960 0.018 0.000 0.310 49 G C -0.907 173.898 174.900 -0.158 0.000 1.292 49 G CA -0.843 44.106 45.100 -0.251 0.000 0.811 49 G HN 0.902 nan 8.290 nan 0.000 0.482 50 I N 1.345 121.861 120.570 -0.090 0.000 2.821 50 I HA 0.263 4.444 4.170 0.018 0.000 0.294 50 I C 1.484 177.578 176.117 -0.039 0.000 1.210 50 I CA 2.505 63.776 61.300 -0.047 0.000 1.430 50 I CB 0.386 38.366 38.000 -0.033 0.000 1.356 50 I HN 1.582 nan 8.210 nan 0.000 0.563 51 G N 3.921 112.714 108.800 -0.012 0.000 2.424 51 G HA2 -0.049 3.922 3.960 0.018 0.000 0.207 51 G HA3 -0.049 3.922 3.960 0.018 0.000 0.207 51 G C 0.459 175.382 174.900 0.037 0.000 1.061 51 G CA -0.213 44.890 45.100 0.005 0.000 0.657 51 G HN 1.676 nan 8.290 nan 0.000 0.508 52 G N -1.056 107.759 108.800 0.026 0.000 2.291 52 G HA2 0.498 4.469 3.960 0.018 0.000 0.249 52 G HA3 0.498 4.469 3.960 0.018 0.000 0.249 52 G C -1.259 173.661 174.900 0.034 0.000 1.340 52 G CA -0.021 45.170 45.100 0.152 0.000 1.017 52 G HN 1.091 nan 8.290 nan 0.000 0.470 53 F N 0.506 120.460 119.950 0.005 0.000 2.588 53 F HA 0.830 5.368 4.527 0.018 0.000 0.314 53 F C 0.591 176.395 175.800 0.007 0.000 1.069 53 F CA -0.650 57.354 58.000 0.007 0.000 0.931 53 F CB 2.150 41.155 39.000 0.009 0.000 1.260 53 F HN 0.653 nan 8.300 nan 0.000 0.465 54 I N -0.738 119.932 120.570 0.166 0.000 2.785 54 I HA 0.604 4.785 4.170 0.018 0.000 0.302 54 I C -1.075 175.113 176.117 0.117 0.000 1.069 54 I CA -1.175 60.190 61.300 0.109 0.000 1.045 54 I CB 2.181 40.209 38.000 0.046 0.000 1.236 54 I HN 0.461 nan 8.210 nan 0.000 0.429 55 K N 3.879 124.331 120.400 0.087 0.000 2.276 55 K HA 0.612 4.942 4.320 0.018 0.000 0.283 55 K C -0.690 175.938 176.600 0.047 0.000 1.044 55 K CA -0.500 55.833 56.287 0.077 0.000 0.944 55 K CB 1.130 33.670 32.500 0.068 0.000 1.012 55 K HN 0.659 nan 8.250 nan 0.000 0.472 56 V N 0.745 120.690 119.914 0.051 0.000 3.141 56 V HA 0.625 4.756 4.120 0.018 0.000 0.312 56 V C -0.980 175.119 176.094 0.009 0.000 1.157 56 V CA -1.254 61.056 62.300 0.018 0.000 1.041 56 V CB 1.869 33.712 31.823 0.033 0.000 1.071 56 V HN 0.752 nan 8.190 nan 0.000 0.441 57 R N 1.471 121.925 120.500 -0.078 0.000 2.338 57 R HA 0.471 4.821 4.340 0.018 0.000 0.317 57 R C -0.647 175.638 176.300 -0.025 0.000 0.968 57 R CA -0.443 55.554 56.100 -0.172 0.000 0.849 57 R CB 1.800 31.621 30.300 -0.798 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.496 123.324 119.800 0.046 0.000 2.322 58 Q HA 0.175 4.526 4.340 0.018 0.000 0.256 58 Q C -1.382 174.607 176.000 -0.018 0.000 0.960 58 Q CA -0.297 55.545 55.803 0.064 0.000 0.934 58 Q CB 0.592 29.378 28.738 0.080 0.000 1.200 58 Q HN 0.486 nan 8.270 nan 0.000 0.435 59 Y N 2.219 122.586 120.300 0.110 0.000 2.360 59 Y HA 0.328 4.888 4.550 0.015 0.000 0.337 59 Y C -0.072 175.873 175.900 0.076 0.000 1.039 59 Y CA -0.753 57.414 58.100 0.112 0.000 1.109 59 Y CB 1.470 39.973 38.460 0.071 0.000 1.201 59 Y HN 0.579 nan 8.280 nan 0.000 0.458 60 D N 1.928 122.454 120.400 0.210 0.000 2.268 60 D HA 0.166 4.817 4.640 0.018 0.000 0.249 60 D C -0.406 175.966 176.300 0.120 0.000 1.008 60 D CA -0.313 53.766 54.000 0.132 0.000 0.939 60 D CB 1.182 42.035 40.800 0.088 0.000 1.170 60 D HN 0.480 nan 8.370 nan 0.000 0.468 61 Q N 0.258 120.107 119.800 0.083 0.000 2.452 61 Q HA -0.167 4.184 4.340 0.018 0.000 0.318 61 Q C -0.650 175.386 176.000 0.059 0.000 1.386 61 Q CA 0.653 56.494 55.803 0.062 0.000 0.872 61 Q CB -1.009 27.763 28.738 0.056 0.000 1.151 61 Q HN 0.398 nan 8.270 nan 0.000 0.417 62 I N 1.174 121.777 120.570 0.056 0.000 2.359 62 I HA 0.242 4.423 4.170 0.018 0.000 0.294 62 I C 0.568 176.696 176.117 0.019 0.000 0.987 62 I CA -1.053 60.266 61.300 0.031 0.000 1.225 62 I CB 1.237 39.249 38.000 0.021 0.000 1.366 62 I HN 0.182 nan 8.210 nan 0.000 0.466 63 L N 8.463 129.691 121.223 0.009 0.000 2.290 63 L HA 0.466 4.816 4.340 0.018 0.000 0.284 63 L C -0.433 176.439 176.870 0.002 0.000 1.078 63 L CA 0.325 55.170 54.840 0.009 0.000 0.815 63 L CB 0.199 42.263 42.059 0.008 0.000 1.162 63 L HN 0.331 nan 8.230 nan 0.000 0.435 64 I N 4.706 125.282 120.570 0.009 0.000 2.466 64 I HA 0.340 4.521 4.170 0.018 0.000 0.289 64 I C -0.404 175.724 176.117 0.019 0.000 1.026 64 I CA -0.636 60.669 61.300 0.007 0.000 1.078 64 I CB 1.966 39.969 38.000 0.005 0.000 1.249 64 I HN 0.597 nan 8.210 nan 0.000 0.429 65 E N 6.954 127.165 120.200 0.019 0.000 2.146 65 E HA 0.516 4.877 4.350 0.018 0.000 0.282 65 E C -1.229 175.396 176.600 0.041 0.000 0.989 65 E CA -0.567 55.853 56.400 0.033 0.000 0.799 65 E CB 1.194 30.907 29.700 0.022 0.000 1.088 65 E HN 0.470 nan 8.360 nan 0.000 0.397 66 I N 4.811 125.423 120.570 0.069 0.000 2.390 66 I HA 0.166 4.347 4.170 0.018 0.000 0.283 66 I C -0.250 175.936 176.117 0.114 0.000 1.016 66 I CA -0.701 60.636 61.300 0.062 0.000 1.151 66 I CB 1.145 39.164 38.000 0.033 0.000 1.293 66 I HN 0.728 nan 8.210 nan 0.000 0.458 67 C N 5.355 124.708 119.300 0.089 0.000 3.744 67 C HA -0.145 4.326 4.460 0.018 0.000 0.290 67 C C 1.654 176.746 174.990 0.171 0.000 1.385 67 C CA 0.541 59.628 59.018 0.115 0.000 2.099 67 C CB -2.698 25.110 27.740 0.112 0.000 1.359 67 C HN 1.326 nan 8.230 nan 0.000 0.629 68 G N -0.812 108.039 108.800 0.085 0.000 2.184 68 G HA2 -0.258 3.713 3.960 0.018 0.000 0.264 68 G HA3 -0.258 3.713 3.960 0.018 0.000 0.264 68 G C -0.097 174.763 174.900 -0.067 0.000 0.975 68 G CA 0.606 45.704 45.100 -0.002 0.000 0.642 68 G HN 0.913 nan 8.290 nan 0.000 0.536 69 H N 0.744 119.814 119.070 0.001 0.000 2.519 69 H HA 0.341 4.902 4.556 0.009 0.000 0.316 69 H C 0.078 175.407 175.328 0.002 0.000 1.065 69 H CA -0.341 55.708 56.048 0.002 0.000 1.264 69 H CB 0.978 30.741 29.762 0.003 0.000 1.413 69 H HN 0.183 nan 8.280 nan 0.000 0.465 70 K N 2.374 122.824 120.400 0.083 0.000 2.262 70 K HA 0.457 4.787 4.320 0.018 0.000 0.282 70 K C -0.375 176.260 176.600 0.057 0.000 1.066 70 K CA -0.463 55.856 56.287 0.053 0.000 0.901 70 K CB 1.198 33.712 32.500 0.024 0.000 1.089 70 K HN 0.540 nan 8.250 nan 0.000 0.476 71 A N 4.416 127.266 122.820 0.049 0.000 2.324 71 A HA 0.674 5.005 4.320 0.018 0.000 0.330 71 A C -0.500 177.101 177.584 0.029 0.000 1.165 71 A CA -0.773 51.287 52.037 0.038 0.000 0.813 71 A CB 0.543 19.563 19.000 0.033 0.000 1.197 71 A HN 0.730 nan 8.150 nan 0.000 0.484 72 I N 1.635 122.222 120.570 0.028 0.000 2.499 72 I HA 0.671 4.852 4.170 0.018 0.000 0.288 72 I C 0.503 176.638 176.117 0.030 0.000 1.048 72 I CA -0.118 61.199 61.300 0.027 0.000 1.062 72 I CB 2.273 40.288 38.000 0.026 0.000 1.238 72 I HN 0.932 nan 8.210 nan 0.000 0.426 73 G N 3.214 112.035 108.800 0.035 0.000 2.348 73 G HA2 0.240 4.211 3.960 0.018 0.000 0.296 73 G HA3 0.240 4.211 3.960 0.018 0.000 0.296 73 G C -1.234 173.698 174.900 0.054 0.000 1.258 73 G CA -0.530 44.594 45.100 0.040 0.000 0.868 73 G HN 0.316 nan 8.290 nan 0.000 0.488 74 T N 0.729 115.316 114.554 0.055 0.000 2.870 74 T HA 0.478 4.839 4.350 0.018 0.000 0.300 74 T C 0.414 175.159 174.700 0.074 0.000 0.989 74 T CA 0.484 62.629 62.100 0.074 0.000 1.139 74 T CB 0.757 69.663 68.868 0.064 0.000 0.920 74 T HN 1.540 nan 8.240 nan 0.000 0.537 75 V N 2.821 122.799 119.914 0.105 0.000 2.735 75 V HA 0.749 4.880 4.120 0.018 0.000 0.310 75 V C -0.912 175.265 176.094 0.138 0.000 1.061 75 V CA -1.218 61.138 62.300 0.093 0.000 0.913 75 V CB 1.585 33.442 31.823 0.056 0.000 1.005 75 V HN 0.745 nan 8.190 nan 0.000 0.428 76 L N 4.391 125.670 121.223 0.093 0.000 2.307 76 L HA 0.757 5.108 4.340 0.018 0.000 0.284 76 L C -0.641 176.270 176.870 0.068 0.000 1.023 76 L CA -0.846 54.049 54.840 0.093 0.000 0.810 76 L CB 1.822 43.917 42.059 0.060 0.000 1.231 76 L HN 0.514 nan 8.230 nan 0.000 0.423 77 V N 2.099 122.060 119.914 0.079 0.000 2.448 77 V HA 0.935 5.066 4.120 0.018 0.000 0.295 77 V C 0.375 176.460 176.094 -0.016 0.000 1.025 77 V CA -0.206 62.108 62.300 0.023 0.000 0.859 77 V CB 1.355 33.197 31.823 0.031 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.431 78 G N 5.116 113.902 108.800 -0.024 0.000 2.488 78 G HA2 0.522 4.493 3.960 0.018 0.000 0.301 78 G HA3 0.522 4.493 3.960 0.018 0.000 0.301 78 G C -3.264 171.623 174.900 -0.022 0.000 1.339 78 G CA -0.692 44.393 45.100 -0.026 0.000 0.803 78 G HN 0.396 nan 8.290 nan 0.000 0.482 79 P HA 0.235 nan 4.420 nan 0.000 0.238 79 P C -0.171 177.122 177.300 -0.011 0.000 1.794 79 P CA 0.280 63.373 63.100 -0.013 0.000 1.088 79 P CB 0.366 32.062 31.700 -0.007 0.000 1.923 80 T N 2.521 117.066 114.554 -0.014 0.000 2.859 80 T HA 0.431 4.792 4.350 0.018 0.000 0.281 80 T C -1.294 173.397 174.700 -0.015 0.000 1.005 80 T CA -2.255 59.836 62.100 -0.015 0.000 1.025 80 T CB 1.089 69.946 68.868 -0.017 0.000 0.977 80 T HN 0.043 nan 8.240 nan 0.000 0.458 81 P HA 0.130 nan 4.420 nan 0.000 0.225 81 P C -0.149 177.143 177.300 -0.013 0.000 1.156 81 P CA 0.343 63.436 63.100 -0.013 0.000 0.787 81 P CB 0.216 31.910 31.700 -0.012 0.000 0.802 82 V N 1.117 121.022 119.914 -0.015 0.000 2.709 82 V HA 0.242 4.373 4.120 0.018 0.000 0.308 82 V C -0.124 175.961 176.094 -0.015 0.000 1.062 82 V CA -1.033 61.259 62.300 -0.014 0.000 0.901 82 V CB 1.905 33.719 31.823 -0.014 0.000 1.003 82 V HN -0.056 nan 8.190 nan 0.000 0.425 83 N N 4.301 122.992 118.700 -0.015 0.000 2.452 83 N HA 0.369 5.120 4.740 0.018 0.000 0.266 83 N C -0.729 174.773 175.510 -0.013 0.000 1.175 83 N CA 0.239 53.280 53.050 -0.015 0.000 0.945 83 N CB 1.216 39.694 38.487 -0.015 0.000 1.063 83 N HN 0.549 nan 8.380 nan 0.000 0.472 84 I N 3.635 124.197 120.570 -0.013 0.000 2.382 84 I HA 0.267 4.448 4.170 0.018 0.000 0.286 84 I C -0.162 175.949 176.117 -0.010 0.000 1.002 84 I CA -0.730 60.562 61.300 -0.013 0.000 1.135 84 I CB 1.460 39.451 38.000 -0.016 0.000 1.288 84 I HN 0.159 nan 8.210 nan 0.000 0.448 85 I N 5.830 126.394 120.570 -0.010 0.000 2.301 85 I HA 0.330 4.511 4.170 0.018 0.000 0.292 85 I C 0.922 177.034 176.117 -0.010 0.000 1.046 85 I CA 0.090 61.385 61.300 -0.008 0.000 1.282 85 I CB 0.461 38.455 38.000 -0.010 0.000 1.409 85 I HN 0.582 nan 8.210 nan 0.000 0.484 86 G N 5.726 114.522 108.800 -0.006 0.000 2.535 86 G HA2 0.375 4.346 3.960 0.018 0.000 0.303 86 G HA3 0.375 4.346 3.960 0.018 0.000 0.303 86 G C 0.868 175.765 174.900 -0.004 0.000 1.237 86 G CA -0.569 44.527 45.100 -0.006 0.000 0.986 86 G HN 0.573 nan 8.290 nan 0.000 0.494 87 R N 0.112 120.610 120.500 -0.004 0.000 2.152 87 R HA -0.127 4.224 4.340 0.018 0.000 0.232 87 R C 2.285 178.586 176.300 0.001 0.000 1.117 87 R CA 1.338 57.436 56.100 -0.003 0.000 0.981 87 R CB -0.122 30.178 30.300 -0.001 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.240 119.944 118.700 0.006 0.000 2.289 88 N HA -0.180 4.571 4.740 0.018 0.000 0.184 88 N C 1.503 177.020 175.510 0.010 0.000 1.016 88 N CA 1.376 54.432 53.050 0.011 0.000 0.872 88 N CB -0.230 38.267 38.487 0.017 0.000 0.973 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.308 120.919 121.223 0.007 0.000 2.470 89 L HA 0.235 4.585 4.340 0.018 0.000 0.219 89 L C 2.342 179.210 176.870 -0.004 0.000 1.071 89 L CA 0.001 54.845 54.840 0.006 0.000 0.850 89 L CB -0.138 41.926 42.059 0.008 0.000 1.040 89 L HN -0.020 nan 8.230 nan 0.000 0.475 90 L N 0.331 121.547 121.223 -0.011 0.000 2.131 90 L HA -0.166 4.185 4.340 0.018 0.000 0.210 90 L C 2.816 179.671 176.870 -0.024 0.000 1.092 90 L CA 1.878 56.703 54.840 -0.024 0.000 0.759 90 L CB -0.892 41.153 42.059 -0.023 0.000 0.903 90 L HN 0.439 nan 8.230 nan 0.000 0.435 91 T N -3.331 111.217 114.554 -0.011 0.000 2.833 91 T HA -0.226 4.135 4.350 0.018 0.000 0.269 91 T C 1.731 176.428 174.700 -0.005 0.000 1.054 91 T CA 1.008 63.103 62.100 -0.008 0.000 1.135 91 T CB -0.294 68.573 68.868 -0.000 0.000 0.869 91 T HN 0.401 nan 8.240 nan 0.000 0.466 92 Q N 1.023 120.824 119.800 0.002 0.000 2.167 92 Q HA 0.095 4.446 4.340 0.018 0.000 0.202 92 Q C 2.393 178.406 176.000 0.022 0.000 0.970 92 Q CA 1.356 57.168 55.803 0.016 0.000 0.855 92 Q CB -0.495 28.256 28.738 0.023 0.000 0.911 92 Q HN 0.851 nan 8.270 nan 0.000 0.438 93 I N -3.928 116.636 120.570 -0.011 0.000 3.793 93 I HA 0.342 4.523 4.170 0.018 0.000 0.315 93 I C 0.891 176.937 176.117 -0.119 0.000 1.275 93 I CA 0.624 61.888 61.300 -0.060 0.000 1.214 93 I CB 0.058 37.959 38.000 -0.166 0.000 1.018 93 I HN 0.173 nan 8.210 nan 0.000 0.439 94 G N 1.174 109.941 108.800 -0.055 0.000 2.132 94 G HA2 -0.297 3.674 3.960 0.018 0.000 0.234 94 G HA3 -0.297 3.674 3.960 0.018 0.000 0.234 94 G C 0.288 175.150 174.900 -0.062 0.000 0.989 94 G CA 0.029 45.102 45.100 -0.045 0.000 0.676 94 G HN 0.561 nan 8.290 nan 0.000 0.522 95 C N 2.555 121.811 119.300 -0.074 0.000 2.629 95 C HA 0.708 5.179 4.460 0.018 0.000 0.410 95 C C 1.309 176.279 174.990 -0.033 0.000 1.339 95 C CA 0.840 59.821 59.018 -0.062 0.000 1.810 95 C CB -0.749 26.952 27.740 -0.065 0.000 2.549 95 C HN 0.956 nan 8.230 nan 0.000 0.589 96 T N 4.642 119.182 114.554 -0.024 0.000 2.930 96 T HA 0.634 4.995 4.350 0.018 0.000 0.290 96 T C -0.744 173.959 174.700 0.004 0.000 1.052 96 T CA -0.842 61.252 62.100 -0.009 0.000 1.017 96 T CB 1.070 69.932 68.868 -0.010 0.000 1.137 96 T HN 0.577 nan 8.240 nan 0.000 0.511 97 L N 1.828 123.066 121.223 0.025 0.000 2.295 97 L HA 0.568 4.919 4.340 0.018 0.000 0.285 97 L C -0.583 176.337 176.870 0.084 0.000 1.035 97 L CA -0.788 54.091 54.840 0.065 0.000 0.806 97 L CB 1.131 43.250 42.059 0.099 0.000 1.214 97 L HN 0.747 nan 8.230 nan 0.000 0.426 98 N N 3.493 122.260 118.700 0.111 0.000 2.310 98 N HA 0.735 5.486 4.740 0.018 0.000 0.292 98 N C -1.185 174.439 175.510 0.190 0.000 1.049 98 N CA -0.509 52.581 53.050 0.067 0.000 0.849 98 N CB 2.047 40.543 38.487 0.015 0.000 1.532 98 N HN 0.420 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574