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 3em4_1_U DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK VIGTVLVGPT 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 1.962 121.783 119.800 0.035 0.000 2.325 2 Q HA 0.594 4.927 4.340 -0.012 0.000 0.262 2 Q C -0.331 175.694 176.000 0.043 0.000 0.968 2 Q CA -0.578 55.247 55.803 0.037 0.000 0.877 2 Q CB 2.302 31.065 28.738 0.042 0.000 1.253 2 Q HN 0.425 nan 8.270 nan 0.000 0.448 3 I N 2.646 123.240 120.570 0.039 0.000 2.339 3 I HA 0.196 4.359 4.170 -0.012 0.000 0.290 3 I C 0.840 176.989 176.117 0.053 0.000 0.994 3 I CA -0.555 60.772 61.300 0.044 0.000 1.191 3 I CB 1.560 39.577 38.000 0.029 0.000 1.343 3 I HN 0.607 nan 8.210 nan 0.000 0.458 4 T N 3.620 118.226 114.554 0.088 0.000 2.754 4 T HA 0.414 4.757 4.350 -0.012 0.000 0.286 4 T C 0.462 175.196 174.700 0.058 0.000 0.997 4 T CA -0.479 61.689 62.100 0.114 0.000 0.982 4 T CB 1.167 70.205 68.868 0.283 0.000 1.027 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.474 120.719 121.223 -0.051 0.000 3.014 5 L HA 0.331 4.664 4.340 -0.012 0.000 0.263 5 L C 1.156 177.904 176.870 -0.205 0.000 1.207 5 L CA -0.561 54.202 54.840 -0.129 0.000 1.017 5 L CB -0.127 41.822 42.059 -0.183 0.000 1.360 5 L HN 0.751 nan 8.230 nan 0.000 0.560 6 W N 1.123 122.417 121.300 -0.010 0.000 2.363 6 W HA -0.085 4.571 4.660 -0.006 0.000 0.296 6 W C 1.231 177.744 176.519 -0.010 0.000 1.212 6 W CA 0.771 58.110 57.345 -0.010 0.000 1.260 6 W CB 0.121 29.577 29.460 -0.007 0.000 1.131 6 W HN -0.016 nan 8.180 nan 0.000 0.530 7 K N -0.217 120.296 120.400 0.187 0.000 2.295 7 K HA 0.385 4.698 4.320 -0.012 0.000 0.239 7 K C -0.064 176.563 176.600 0.045 0.000 0.991 7 K CA -1.084 55.264 56.287 0.102 0.000 0.845 7 K CB 1.401 33.959 32.500 0.096 0.000 1.197 7 K HN -0.341 nan 8.250 nan 0.000 0.441 8 R N 2.067 122.583 120.500 0.027 0.000 2.537 8 R HA -0.004 4.329 4.340 -0.012 0.000 0.281 8 R C -1.972 174.335 176.300 0.013 0.000 0.988 8 R CA -0.871 55.234 56.100 0.009 0.000 1.077 8 R CB -0.111 30.192 30.300 0.006 0.000 0.932 8 R HN 0.281 nan 8.270 nan 0.000 0.409 9 P HA 0.042 nan 4.420 nan 0.000 0.237 9 P C -0.698 176.606 177.300 0.006 0.000 1.788 9 P CA 0.263 63.367 63.100 0.007 0.000 1.061 9 P CB 0.096 31.794 31.700 -0.002 0.000 1.967 10 L N 2.889 124.118 121.223 0.011 0.000 2.292 10 L HA 0.475 4.808 4.340 -0.012 0.000 0.284 10 L C 0.858 177.735 176.870 0.011 0.000 1.065 10 L CA -0.701 54.144 54.840 0.009 0.000 0.806 10 L CB 1.529 43.593 42.059 0.010 0.000 1.175 10 L HN 0.111 nan 8.230 nan 0.000 0.431 11 V N -0.578 119.341 119.914 0.009 0.000 3.160 11 V HA 0.598 4.711 4.120 -0.012 0.000 0.310 11 V C -0.211 175.890 176.094 0.012 0.000 1.181 11 V CA -0.674 61.634 62.300 0.013 0.000 1.047 11 V CB 1.996 33.828 31.823 0.015 0.000 1.068 11 V HN 0.613 nan 8.190 nan 0.000 0.441 12 T N 3.889 118.451 114.554 0.015 0.000 2.806 12 T HA 0.678 5.021 4.350 -0.012 0.000 0.290 12 T C -0.001 174.708 174.700 0.015 0.000 0.966 12 T CA 0.115 62.222 62.100 0.012 0.000 1.060 12 T CB 0.502 69.377 68.868 0.011 0.000 0.927 12 T HN 0.957 nan 8.240 nan 0.000 0.485 13 I N 0.458 121.034 120.570 0.009 0.000 2.797 13 I HA 0.796 4.959 4.170 -0.012 0.000 0.307 13 I C -0.330 175.789 176.117 0.005 0.000 1.033 13 I CA -1.387 59.919 61.300 0.010 0.000 1.071 13 I CB 1.984 39.988 38.000 0.006 0.000 1.255 13 I HN 0.408 nan 8.210 nan 0.000 0.445 14 R N 4.781 125.284 120.500 0.005 0.000 2.561 14 R HA 0.747 5.079 4.340 -0.012 0.000 0.297 14 R C -1.915 174.382 176.300 -0.005 0.000 0.969 14 R CA -0.731 55.368 56.100 -0.001 0.000 0.879 14 R CB 1.966 32.266 30.300 0.001 0.000 1.178 14 R HN 0.937 nan 8.270 nan 0.000 0.445 15 I N 3.468 124.029 120.570 -0.015 0.000 2.571 15 I HA 0.326 4.489 4.170 -0.012 0.000 0.286 15 I C 0.246 176.343 176.117 -0.033 0.000 1.134 15 I CA 0.129 61.414 61.300 -0.024 0.000 1.052 15 I CB 1.793 39.773 38.000 -0.034 0.000 1.237 15 I HN 0.929 nan 8.210 nan 0.000 0.435 16 G N 4.768 113.550 108.800 -0.030 0.000 2.305 16 G HA2 -0.147 3.805 3.960 -0.012 0.000 0.287 16 G HA3 -0.147 3.805 3.960 -0.012 0.000 0.287 16 G C 1.038 175.924 174.900 -0.023 0.000 1.036 16 G CA 0.441 45.522 45.100 -0.031 0.000 0.887 16 G HN 2.040 nan 8.290 nan 0.000 0.505 17 G N -2.051 106.739 108.800 -0.016 0.000 2.168 17 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.263 17 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.263 17 G C 0.300 175.191 174.900 -0.015 0.000 0.977 17 G CA 1.072 46.164 45.100 -0.013 0.000 0.659 17 G HN 1.110 nan 8.290 nan 0.000 0.533 18 Q N -0.159 119.630 119.800 -0.019 0.000 2.271 18 Q HA 0.566 4.899 4.340 -0.012 0.000 0.258 18 Q C 0.363 176.354 176.000 -0.015 0.000 0.936 18 Q CA -0.445 55.347 55.803 -0.019 0.000 0.909 18 Q CB 1.744 30.466 28.738 -0.027 0.000 1.253 18 Q HN 0.402 nan 8.270 nan 0.000 0.440 19 L N 2.756 123.973 121.223 -0.011 0.000 2.292 19 L HA 0.468 4.800 4.340 -0.012 0.000 0.284 19 L C 0.040 176.905 176.870 -0.008 0.000 1.065 19 L CA -0.134 54.702 54.840 -0.007 0.000 0.806 19 L CB 0.690 42.746 42.059 -0.004 0.000 1.175 19 L HN 0.395 nan 8.230 nan 0.000 0.431 20 K N 2.055 122.451 120.400 -0.007 0.000 2.508 20 K HA 0.368 4.681 4.320 -0.012 0.000 0.260 20 K C -1.199 175.399 176.600 -0.003 0.000 0.949 20 K CA -0.829 55.453 56.287 -0.007 0.000 0.834 20 K CB 2.833 35.326 32.500 -0.012 0.000 1.365 20 K HN 0.431 nan 8.250 nan 0.000 0.437 21 E N 1.089 121.287 120.200 -0.003 0.000 2.227 21 E HA 0.539 4.882 4.350 -0.012 0.000 0.282 21 E C -1.447 175.152 176.600 -0.002 0.000 1.015 21 E CA -0.503 55.897 56.400 -0.000 0.000 0.823 21 E CB 1.189 30.889 29.700 0.000 0.000 1.081 21 E HN 0.600 nan 8.360 nan 0.000 0.396 22 A N 3.975 126.795 122.820 -0.000 0.000 2.498 22 A HA 0.515 4.828 4.320 -0.012 0.000 0.298 22 A C -1.751 175.832 177.584 -0.002 0.000 1.075 22 A CA -0.774 51.262 52.037 -0.002 0.000 0.714 22 A CB 1.330 20.329 19.000 -0.002 0.000 1.299 22 A HN 0.555 nan 8.150 nan 0.000 0.407 23 L N 1.932 123.153 121.223 -0.004 0.000 2.264 23 L HA 0.506 4.839 4.340 -0.012 0.000 0.289 23 L C -0.671 176.194 176.870 -0.009 0.000 1.044 23 L CA -0.271 54.565 54.840 -0.006 0.000 0.807 23 L CB 0.672 42.726 42.059 -0.009 0.000 1.192 23 L HN 0.587 nan 8.230 nan 0.000 0.425 24 L N 5.045 126.263 121.223 -0.009 0.000 2.485 24 L HA 0.219 4.552 4.340 -0.012 0.000 0.279 24 L C -0.359 176.501 176.870 -0.016 0.000 1.124 24 L CA 0.054 54.886 54.840 -0.013 0.000 0.888 24 L CB -0.051 42.000 42.059 -0.014 0.000 1.217 24 L HN 0.583 nan 8.230 nan 0.000 0.464 25 D N 1.956 122.346 120.400 -0.016 0.000 2.461 25 D HA 0.114 4.747 4.640 -0.012 0.000 0.240 25 D C 1.229 177.518 176.300 -0.017 0.000 1.094 25 D CA -0.405 53.584 54.000 -0.019 0.000 0.868 25 D CB 1.483 42.272 40.800 -0.018 0.000 1.062 25 D HN 0.555 nan 8.370 nan 0.000 0.530 26 T N -0.170 114.373 114.554 -0.019 0.000 2.962 26 T HA 0.008 4.351 4.350 -0.012 0.000 0.270 26 T C 1.676 176.367 174.700 -0.016 0.000 1.088 26 T CA 0.641 62.733 62.100 -0.014 0.000 1.127 26 T CB 0.010 68.871 68.868 -0.012 0.000 0.883 26 T HN 0.307 nan 8.240 nan 0.000 0.493 27 G N 0.622 109.408 108.800 -0.022 0.000 3.181 27 G HA2 0.514 4.466 3.960 -0.012 0.000 0.219 27 G HA3 0.514 4.466 3.960 -0.012 0.000 0.219 27 G C 0.304 175.190 174.900 -0.024 0.000 1.182 27 G CA -0.018 45.068 45.100 -0.025 0.000 0.791 27 G HN 0.823 nan 8.290 nan 0.000 0.537 28 A N 0.167 122.976 122.820 -0.018 0.000 2.304 28 A HA 0.557 4.870 4.320 -0.012 0.000 0.314 28 A C 0.471 178.051 177.584 -0.007 0.000 1.187 28 A CA -0.507 51.521 52.037 -0.015 0.000 0.810 28 A CB 1.105 20.097 19.000 -0.013 0.000 1.183 28 A HN 0.024 nan 8.150 nan 0.000 0.487 29 D N 0.831 121.228 120.400 -0.004 0.000 2.144 29 D HA -0.040 4.593 4.640 -0.012 0.000 0.199 29 D C -0.048 176.257 176.300 0.009 0.000 0.984 29 D CA 1.696 55.698 54.000 0.004 0.000 0.834 29 D CB 0.244 41.048 40.800 0.007 0.000 0.955 29 D HN 0.606 nan 8.370 nan 0.000 0.465 30 D N -0.873 119.533 120.400 0.010 0.000 2.350 30 D HA 0.258 4.890 4.640 -0.012 0.000 0.238 30 D C -0.430 175.879 176.300 0.015 0.000 0.989 30 D CA -0.323 53.688 54.000 0.018 0.000 0.921 30 D CB 1.573 42.390 40.800 0.027 0.000 1.297 30 D HN -0.263 nan 8.370 nan 0.000 0.490 31 T N 0.688 115.255 114.554 0.022 0.000 2.743 31 T HA 0.402 4.744 4.350 -0.012 0.000 0.293 31 T C -0.079 174.636 174.700 0.026 0.000 0.945 31 T CA -0.436 61.676 62.100 0.020 0.000 1.030 31 T CB 0.564 69.445 68.868 0.021 0.000 0.912 31 T HN 0.024 nan 8.240 nan 0.000 0.483 32 V N 6.009 125.933 119.914 0.017 0.000 2.407 32 V HA 0.486 4.599 4.120 -0.012 0.000 0.291 32 V C -0.220 175.879 176.094 0.009 0.000 1.018 32 V CA -0.901 61.411 62.300 0.019 0.000 0.842 32 V CB 1.191 33.023 31.823 0.014 0.000 0.996 32 V HN 0.721 nan 8.190 nan 0.000 0.426 33 L N 3.926 125.154 121.223 0.009 0.000 2.334 33 L HA 0.634 4.967 4.340 -0.012 0.000 0.272 33 L C 0.631 177.496 176.870 -0.008 0.000 1.020 33 L CA -0.753 54.084 54.840 -0.005 0.000 0.812 33 L CB 1.630 43.679 42.059 -0.017 0.000 1.264 33 L HN 0.771 nan 8.230 nan 0.000 0.439 34 E N 0.523 120.716 120.200 -0.013 0.000 2.392 34 E HA 0.062 4.404 4.350 -0.012 0.000 0.259 34 E C -0.519 176.067 176.600 -0.024 0.000 1.108 34 E CA -0.784 55.607 56.400 -0.015 0.000 0.916 34 E CB 0.806 30.498 29.700 -0.014 0.000 0.989 34 E HN 0.423 nan 8.360 nan 0.000 0.432 35 E N 1.773 121.958 120.200 -0.024 0.000 2.652 35 E HA -0.024 4.318 4.350 -0.012 0.000 0.255 35 E C -0.431 176.143 176.600 -0.045 0.000 0.952 35 E CA 0.877 57.257 56.400 -0.035 0.000 0.947 35 E CB -0.021 29.660 29.700 -0.032 0.000 0.912 35 E HN 0.556 nan 8.360 nan 0.000 0.489 36 M N 1.711 121.273 119.600 -0.063 0.000 2.833 36 M HA 0.428 4.900 4.480 -0.012 0.000 0.270 36 M C -1.413 174.823 176.300 -0.107 0.000 1.209 36 M CA -0.824 54.430 55.300 -0.076 0.000 0.826 36 M CB 1.515 34.067 32.600 -0.080 0.000 1.657 36 M HN 0.158 nan 8.290 nan 0.000 0.492 37 N N 0.851 119.486 118.700 -0.107 0.000 2.426 37 N HA 0.714 5.446 4.740 -0.012 0.000 0.275 37 N C -1.660 173.739 175.510 -0.185 0.000 1.019 37 N CA -0.568 52.409 53.050 -0.121 0.000 0.941 37 N CB 1.638 40.082 38.487 -0.071 0.000 1.123 37 N HN 0.419 nan 8.380 nan 0.000 0.486 38 L N 3.139 124.185 121.223 -0.295 0.000 2.362 38 L HA 0.594 4.927 4.340 -0.012 0.000 0.271 38 L C -2.010 174.775 176.870 -0.142 0.000 1.002 38 L CA -1.935 52.665 54.840 -0.400 0.000 0.818 38 L CB 1.905 43.349 42.059 -1.026 0.000 1.298 38 L HN 0.368 nan 8.230 nan 0.000 0.420 39 P HA 0.396 nan 4.420 nan 0.000 0.274 39 P C 0.103 177.542 177.300 0.232 0.000 1.231 39 P CA 0.269 63.425 63.100 0.094 0.000 0.790 39 P CB 1.257 32.989 31.700 0.053 0.000 0.951 40 G N -0.528 108.434 108.800 0.271 0.000 2.512 40 G HA2 0.195 4.148 3.960 -0.012 0.000 0.210 40 G HA3 0.195 4.148 3.960 -0.012 0.000 0.210 40 G C -0.407 174.692 174.900 0.332 0.000 1.295 40 G CA -0.187 45.070 45.100 0.262 0.000 0.934 40 G HN 0.718 nan 8.290 nan 0.000 0.554 41 K N 0.123 120.634 120.400 0.184 0.000 2.276 41 K HA 0.635 4.948 4.320 -0.012 0.000 0.283 41 K C 0.259 176.836 176.600 -0.038 0.000 1.044 41 K CA 0.616 56.907 56.287 0.006 0.000 0.944 41 K CB 0.330 32.800 32.500 -0.049 0.000 1.012 41 K HN 1.736 nan 8.250 nan 0.000 0.472 42 W N 0.574 121.701 121.300 -0.288 0.000 3.032 42 W HA 0.698 5.351 4.660 -0.012 0.000 0.341 42 W C -0.724 175.635 176.519 -0.266 0.000 1.202 42 W CA -1.119 55.919 57.345 -0.510 0.000 1.132 42 W CB 0.957 29.807 29.460 -1.016 0.000 1.465 42 W HN 0.685 nan 8.180 nan 0.000 0.576 43 K N 1.065 121.449 120.400 -0.027 0.000 2.469 43 K HA 0.532 4.845 4.320 -0.012 0.000 0.254 43 K C -2.947 173.776 176.600 0.205 0.000 0.939 43 K CA -1.867 54.393 56.287 -0.045 0.000 0.812 43 K CB 2.573 35.010 32.500 -0.104 0.000 1.301 43 K HN -0.009 nan 8.250 nan 0.000 0.433 44 P HA 0.104 nan 4.420 nan 0.000 0.271 44 P C -1.274 176.090 177.300 0.107 0.000 1.216 44 P CA -0.105 63.123 63.100 0.213 0.000 0.771 44 P CB 0.946 32.770 31.700 0.206 0.000 0.864 45 K N 2.575 123.032 120.400 0.095 0.000 2.477 45 K HA 0.608 4.921 4.320 -0.012 0.000 0.255 45 K C -1.180 175.467 176.600 0.078 0.000 0.952 45 K CA -1.049 55.283 56.287 0.074 0.000 0.826 45 K CB 1.678 34.220 32.500 0.070 0.000 1.331 45 K HN 0.217 nan 8.250 nan 0.000 0.437 46 M N 5.004 124.651 119.600 0.080 0.000 2.180 46 M HA 0.442 4.915 4.480 -0.012 0.000 0.350 46 M C -1.017 175.390 176.300 0.178 0.000 1.125 46 M CA -0.650 54.720 55.300 0.118 0.000 1.031 46 M CB 0.847 33.487 32.600 0.068 0.000 1.623 46 M HN 0.552 nan 8.290 nan 0.000 0.451 47 I N 1.106 121.795 120.570 0.197 0.000 2.740 47 I HA 1.040 5.202 4.170 -0.012 0.000 0.303 47 I C -0.179 176.013 176.117 0.125 0.000 1.044 47 I CA -0.872 60.528 61.300 0.166 0.000 1.064 47 I CB 2.242 40.286 38.000 0.073 0.000 1.249 47 I HN 0.670 nan 8.210 nan 0.000 0.433 48 G N 1.875 110.609 108.800 -0.110 0.000 2.566 48 G HA2 0.724 4.677 3.960 -0.012 0.000 0.311 48 G HA3 0.724 4.677 3.960 -0.012 0.000 0.311 48 G C -0.750 173.915 174.900 -0.391 0.000 1.322 48 G CA -0.542 44.163 45.100 -0.659 0.000 0.969 48 G HN 1.077 nan 8.290 nan 0.000 0.490 49 G N 0.012 108.590 108.800 -0.370 0.000 3.247 49 G HA2 0.570 4.523 3.960 -0.012 0.000 0.226 49 G HA3 0.570 4.523 3.960 -0.012 0.000 0.226 49 G C -0.733 174.036 174.900 -0.219 0.000 1.220 49 G CA -0.928 44.037 45.100 -0.225 0.000 0.875 49 G HN 0.892 nan 8.290 nan 0.000 0.606 50 L N 0.374 121.517 121.223 -0.134 0.000 2.416 50 L HA 0.462 4.795 4.340 -0.012 0.000 0.272 50 L C 1.390 178.206 176.870 -0.091 0.000 1.161 50 L CA 1.563 56.342 54.840 -0.102 0.000 0.845 50 L CB 0.877 42.895 42.059 -0.068 0.000 1.119 50 L HN 1.471 nan 8.230 nan 0.000 0.464 51 G N 2.150 110.907 108.800 -0.072 0.000 2.195 51 G HA2 0.006 3.958 3.960 -0.012 0.000 0.246 51 G HA3 0.006 3.958 3.960 -0.012 0.000 0.246 51 G C 0.659 175.540 174.900 -0.032 0.000 0.984 51 G CA -0.063 45.013 45.100 -0.041 0.000 0.633 51 G HN 1.844 nan 8.290 nan 0.000 0.525 52 G N -1.475 107.266 108.800 -0.097 0.000 2.297 52 G HA2 0.426 4.379 3.960 -0.012 0.000 0.209 52 G HA3 0.426 4.379 3.960 -0.012 0.000 0.209 52 G C -0.683 174.086 174.900 -0.218 0.000 1.267 52 G CA -0.158 44.910 45.100 -0.053 0.000 1.127 52 G HN 1.111 nan 8.290 nan 0.000 0.498 53 F N 0.758 120.710 119.950 0.003 0.000 2.561 53 F HA 0.819 5.340 4.527 -0.010 0.000 0.321 53 F C 0.858 176.661 175.800 0.005 0.000 1.065 53 F CA -0.573 57.430 58.000 0.005 0.000 0.934 53 F CB 2.012 41.015 39.000 0.006 0.000 1.215 53 F HN 0.664 nan 8.300 nan 0.000 0.471 54 I N -1.403 119.277 120.570 0.182 0.000 2.785 54 I HA 0.867 5.030 4.170 -0.012 0.000 0.302 54 I C -0.555 175.630 176.117 0.112 0.000 1.069 54 I CA -1.186 60.182 61.300 0.113 0.000 1.045 54 I CB 1.525 39.559 38.000 0.058 0.000 1.236 54 I HN 0.553 nan 8.210 nan 0.000 0.429 55 K N 3.932 124.378 120.400 0.077 0.000 2.218 55 K HA 0.743 5.056 4.320 -0.012 0.000 0.276 55 K C -0.468 176.162 176.600 0.050 0.000 1.022 55 K CA 0.017 56.342 56.287 0.063 0.000 0.946 55 K CB 0.997 33.525 32.500 0.046 0.000 1.000 55 K HN 1.098 nan 8.250 nan 0.000 0.468 56 V N -1.652 118.296 119.914 0.057 0.000 3.078 56 V HA 0.712 4.825 4.120 -0.012 0.000 0.311 56 V C -0.612 175.514 176.094 0.054 0.000 1.138 56 V CA -1.437 60.892 62.300 0.049 0.000 1.007 56 V CB 2.069 33.930 31.823 0.063 0.000 1.045 56 V HN 0.844 nan 8.190 nan 0.000 0.432 57 R N 1.810 122.330 120.500 0.033 0.000 2.265 57 R HA 0.465 4.798 4.340 -0.012 0.000 0.319 57 R C -0.537 175.814 176.300 0.085 0.000 1.006 57 R CA -0.412 55.700 56.100 0.019 0.000 0.880 57 R CB 1.632 31.799 30.300 -0.221 0.000 1.077 57 R HN 0.895 nan 8.270 nan 0.000 0.454 58 Q N 3.493 123.329 119.800 0.060 0.000 2.303 58 Q HA 0.198 4.531 4.340 -0.012 0.000 0.257 58 Q C -1.457 174.527 176.000 -0.026 0.000 0.941 58 Q CA -0.446 55.402 55.803 0.075 0.000 0.931 58 Q CB 0.715 29.493 28.738 0.065 0.000 1.215 58 Q HN 0.486 nan 8.270 nan 0.000 0.437 59 Y N 2.216 122.591 120.300 0.124 0.000 2.352 59 Y HA 0.343 4.885 4.550 -0.012 0.000 0.339 59 Y C -0.233 175.713 175.900 0.077 0.000 0.992 59 Y CA -0.850 57.322 58.100 0.120 0.000 1.100 59 Y CB 1.530 40.050 38.460 0.100 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.458 60 D N 2.093 122.610 120.400 0.195 0.000 2.268 60 D HA 0.189 4.822 4.640 -0.012 0.000 0.249 60 D C -0.328 176.041 176.300 0.116 0.000 1.008 60 D CA -0.290 53.784 54.000 0.123 0.000 0.939 60 D CB 1.082 41.927 40.800 0.074 0.000 1.170 60 D HN 0.442 nan 8.370 nan 0.000 0.468 61 Q N 0.121 119.970 119.800 0.081 0.000 2.451 61 Q HA -0.163 4.170 4.340 -0.012 0.000 0.305 61 Q C -0.632 175.407 176.000 0.065 0.000 1.345 61 Q CA 0.645 56.486 55.803 0.063 0.000 0.854 61 Q CB -1.199 27.571 28.738 0.054 0.000 1.162 61 Q HN 0.397 nan 8.270 nan 0.000 0.440 62 I N 1.404 122.014 120.570 0.066 0.000 2.331 62 I HA 0.284 4.447 4.170 -0.012 0.000 0.292 62 I C -1.877 174.257 176.117 0.029 0.000 0.998 62 I CA -2.480 58.848 61.300 0.046 0.000 1.267 62 I CB 0.943 38.967 38.000 0.039 0.000 1.386 62 I HN -0.121 nan 8.210 nan 0.000 0.476 63 P HA 0.266 nan 4.420 nan 0.000 0.276 63 P C -0.736 176.570 177.300 0.010 0.000 1.235 63 P CA -0.094 63.016 63.100 0.017 0.000 0.772 63 P CB 0.907 32.615 31.700 0.014 0.000 0.871 64 V N 2.503 122.426 119.914 0.016 0.000 2.760 64 V HA 0.352 4.465 4.120 -0.012 0.000 0.309 64 V C -0.125 175.984 176.094 0.024 0.000 1.077 64 V CA -0.719 61.589 62.300 0.013 0.000 0.910 64 V CB 2.239 34.070 31.823 0.013 0.000 1.008 64 V HN 0.469 nan 8.190 nan 0.000 0.424 65 E N 3.441 123.655 120.200 0.023 0.000 2.175 65 E HA 0.675 5.018 4.350 -0.012 0.000 0.278 65 E C -1.484 175.142 176.600 0.043 0.000 0.969 65 E CA -0.570 55.852 56.400 0.036 0.000 0.796 65 E CB 1.463 31.177 29.700 0.024 0.000 1.104 65 E HN 0.636 nan 8.360 nan 0.000 0.395 66 I N 3.990 124.603 120.570 0.071 0.000 2.476 66 I HA 0.172 4.335 4.170 -0.012 0.000 0.281 66 I C -0.384 175.805 176.117 0.120 0.000 1.040 66 I CA -0.857 60.483 61.300 0.067 0.000 1.094 66 I CB 1.386 39.410 38.000 0.040 0.000 1.219 66 I HN 0.690 nan 8.210 nan 0.000 0.450 67 C N 5.442 124.798 119.300 0.093 0.000 3.899 67 C HA -0.154 4.299 4.460 -0.012 0.000 0.297 67 C C 1.739 176.827 174.990 0.162 0.000 1.371 67 C CA 0.815 59.905 59.018 0.119 0.000 2.088 67 C CB -2.512 25.303 27.740 0.126 0.000 1.346 67 C HN 1.324 nan 8.230 nan 0.000 0.658 68 G N -0.904 107.941 108.800 0.074 0.000 2.304 68 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.252 68 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.252 68 G C -0.006 174.857 174.900 -0.062 0.000 1.014 68 G CA 0.599 45.692 45.100 -0.011 0.000 0.619 68 G HN 0.893 nan 8.290 nan 0.000 0.525 69 H N 1.777 120.850 119.070 0.005 0.000 2.690 69 H HA 0.533 5.083 4.556 -0.011 0.000 0.314 69 H C 0.782 176.113 175.328 0.005 0.000 1.069 69 H CA 0.575 56.626 56.048 0.005 0.000 1.436 69 H CB 0.959 30.725 29.762 0.006 0.000 1.462 69 H HN 0.649 nan 8.280 nan 0.000 0.511 70 K N 3.537 123.989 120.400 0.088 0.000 2.276 70 K HA 0.458 4.771 4.320 -0.012 0.000 0.285 70 K C 0.170 176.808 176.600 0.065 0.000 1.062 70 K CA -0.617 55.705 56.287 0.057 0.000 0.918 70 K CB 0.258 32.774 32.500 0.027 0.000 1.055 70 K HN 0.539 nan 8.250 nan 0.000 0.477 71 V N -0.954 118.991 119.914 0.053 0.000 2.960 71 V HA 0.866 4.979 4.120 -0.012 0.000 0.315 71 V C -0.415 175.699 176.094 0.033 0.000 1.087 71 V CA -1.136 61.190 62.300 0.043 0.000 0.982 71 V CB 1.594 33.440 31.823 0.038 0.000 1.039 71 V HN 0.690 nan 8.190 nan 0.000 0.437 72 I N 2.877 123.466 120.570 0.032 0.000 2.468 72 I HA 0.876 5.039 4.170 -0.012 0.000 0.285 72 I C 0.426 176.563 176.117 0.034 0.000 1.039 72 I CA 0.081 61.400 61.300 0.031 0.000 1.074 72 I CB 1.523 39.541 38.000 0.030 0.000 1.228 72 I HN 1.167 nan 8.210 nan 0.000 0.436 73 G N 3.096 111.919 108.800 0.039 0.000 2.490 73 G HA2 0.383 4.335 3.960 -0.012 0.000 0.308 73 G HA3 0.383 4.335 3.960 -0.012 0.000 0.308 73 G C -1.265 173.669 174.900 0.057 0.000 1.286 73 G CA -0.495 44.630 45.100 0.043 0.000 0.825 73 G HN 0.274 nan 8.290 nan 0.000 0.479 74 T N 0.212 114.802 114.554 0.059 0.000 2.884 74 T HA 0.516 4.859 4.350 -0.012 0.000 0.298 74 T C -0.353 174.396 174.700 0.081 0.000 0.998 74 T CA 0.059 62.207 62.100 0.080 0.000 1.124 74 T CB 1.335 70.245 68.868 0.069 0.000 0.931 74 T HN 0.556 nan 8.240 nan 0.000 0.531 75 V N 4.938 124.923 119.914 0.118 0.000 2.525 75 V HA 0.385 4.497 4.120 -0.012 0.000 0.299 75 V C -0.329 175.863 176.094 0.164 0.000 1.034 75 V CA -0.862 61.501 62.300 0.104 0.000 0.863 75 V CB 1.577 33.439 31.823 0.064 0.000 0.999 75 V HN 0.713 nan 8.190 nan 0.000 0.423 76 L N 5.196 126.490 121.223 0.118 0.000 2.307 76 L HA 0.711 5.044 4.340 -0.012 0.000 0.282 76 L C -0.595 176.336 176.870 0.101 0.000 1.051 76 L CA -0.782 54.134 54.840 0.126 0.000 0.804 76 L CB 1.682 43.791 42.059 0.083 0.000 1.197 76 L HN 0.327 nan 8.230 nan 0.000 0.431 77 V N 1.973 121.959 119.914 0.120 0.000 2.444 77 V HA 0.925 5.038 4.120 -0.012 0.000 0.294 77 V C 0.322 176.436 176.094 0.035 0.000 1.022 77 V CA -0.245 62.093 62.300 0.062 0.000 0.850 77 V CB 1.274 33.133 31.823 0.060 0.000 0.992 77 V HN 1.025 nan 8.190 nan 0.000 0.426 78 G N 5.071 113.879 108.800 0.013 0.000 2.427 78 G HA2 0.483 4.436 3.960 -0.012 0.000 0.306 78 G HA3 0.483 4.436 3.960 -0.012 0.000 0.306 78 G C -3.151 171.750 174.900 0.001 0.000 1.280 78 G CA -0.554 44.549 45.100 0.005 0.000 0.837 78 G HN 0.373 nan 8.290 nan 0.000 0.482 79 P HA 0.189 nan 4.420 nan 0.000 0.225 79 P C 0.368 177.669 177.300 0.002 0.000 1.768 79 P CA 0.164 63.264 63.100 0.001 0.000 0.943 79 P CB -0.202 31.500 31.700 0.003 0.000 1.936 80 T N 1.762 116.317 114.554 0.001 0.000 2.916 80 T HA 0.147 4.490 4.350 -0.012 0.000 0.303 80 T C -1.214 173.482 174.700 -0.006 0.000 1.025 80 T CA -1.228 60.870 62.100 -0.003 0.000 1.142 80 T CB 0.275 69.142 68.868 -0.003 0.000 0.947 80 T HN 0.036 nan 8.240 nan 0.000 0.544 81 P HA 0.084 nan 4.420 nan 0.000 0.219 81 P C -0.122 177.173 177.300 -0.009 0.000 1.146 81 P CA 0.434 63.529 63.100 -0.009 0.000 0.808 81 P CB 0.236 31.929 31.700 -0.011 0.000 0.779 82 V N -0.859 119.049 119.914 -0.009 0.000 3.048 82 V HA 0.301 4.414 4.120 -0.012 0.000 0.303 82 V C -1.362 174.727 176.094 -0.008 0.000 1.214 82 V CA -1.141 61.154 62.300 -0.009 0.000 0.984 82 V CB 2.192 34.009 31.823 -0.010 0.000 1.054 82 V HN -0.220 nan 8.190 nan 0.000 0.430 83 N N 4.764 123.460 118.700 -0.008 0.000 2.483 83 N HA 0.413 5.146 4.740 -0.012 0.000 0.264 83 N C -0.769 174.737 175.510 -0.006 0.000 1.197 83 N CA 0.433 53.479 53.050 -0.007 0.000 0.927 83 N CB 0.989 39.472 38.487 -0.008 0.000 1.065 83 N HN 0.573 nan 8.380 nan 0.000 0.461 84 I N 3.116 123.683 120.570 -0.005 0.000 2.478 84 I HA 0.252 4.415 4.170 -0.012 0.000 0.287 84 I C -0.440 175.676 176.117 -0.002 0.000 1.042 84 I CA -0.699 60.598 61.300 -0.005 0.000 1.067 84 I CB 1.803 39.798 38.000 -0.007 0.000 1.233 84 I HN 0.169 nan 8.210 nan 0.000 0.431 85 I N 5.641 126.209 120.570 -0.004 0.000 2.301 85 I HA 0.360 4.522 4.170 -0.012 0.000 0.292 85 I C 0.890 177.004 176.117 -0.005 0.000 1.046 85 I CA 0.100 61.398 61.300 -0.003 0.000 1.282 85 I CB 0.421 38.418 38.000 -0.005 0.000 1.409 85 I HN 0.598 nan 8.210 nan 0.000 0.484 86 G N 5.809 114.609 108.800 -0.001 0.000 2.568 86 G HA2 0.394 4.347 3.960 -0.012 0.000 0.293 86 G HA3 0.394 4.347 3.960 -0.012 0.000 0.293 86 G C 0.846 175.745 174.900 -0.002 0.000 1.347 86 G CA -0.532 44.568 45.100 -0.002 0.000 1.039 86 G HN 0.558 nan 8.290 nan 0.000 0.523 87 R N -0.451 120.048 120.500 -0.001 0.000 2.148 87 R HA -0.119 4.214 4.340 -0.012 0.000 0.227 87 R C 2.384 178.685 176.300 0.002 0.000 1.103 87 R CA 1.507 57.606 56.100 -0.001 0.000 0.983 87 R CB -0.367 29.933 30.300 -0.000 0.000 0.874 87 R HN 0.794 nan 8.270 nan 0.000 0.451 88 N N 0.718 119.422 118.700 0.007 0.000 2.137 88 N HA -0.203 4.530 4.740 -0.012 0.000 0.190 88 N C 1.471 176.987 175.510 0.010 0.000 1.017 88 N CA 1.353 54.410 53.050 0.012 0.000 0.859 88 N CB -0.205 38.294 38.487 0.019 0.000 1.002 88 N HN 0.207 nan 8.380 nan 0.000 0.428 89 L N -0.644 120.583 121.223 0.007 0.000 2.515 89 L HA 0.229 4.561 4.340 -0.012 0.000 0.223 89 L C 2.077 178.941 176.870 -0.011 0.000 1.079 89 L CA -0.077 54.765 54.840 0.004 0.000 0.857 89 L CB -0.106 41.957 42.059 0.008 0.000 1.050 89 L HN 0.171 nan 8.230 nan 0.000 0.476 90 L N 0.306 121.520 121.223 -0.016 0.000 2.083 90 L HA -0.178 4.155 4.340 -0.012 0.000 0.209 90 L C 2.850 179.700 176.870 -0.033 0.000 1.083 90 L CA 1.999 56.820 54.840 -0.031 0.000 0.752 90 L CB -0.868 41.177 42.059 -0.024 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.375 111.169 114.554 -0.017 0.000 2.788 91 T HA -0.239 4.104 4.350 -0.012 0.000 0.268 91 T C 1.739 176.432 174.700 -0.011 0.000 1.044 91 T CA 1.007 63.099 62.100 -0.013 0.000 1.139 91 T CB -0.323 68.543 68.868 -0.003 0.000 0.867 91 T HN 0.378 nan 8.240 nan 0.000 0.454 92 Q N 0.918 120.714 119.800 -0.006 0.000 2.291 92 Q HA 0.079 4.412 4.340 -0.012 0.000 0.205 92 Q C 2.383 178.383 176.000 0.001 0.000 0.970 92 Q CA 1.288 57.094 55.803 0.006 0.000 0.876 92 Q CB -0.438 28.310 28.738 0.016 0.000 0.935 92 Q HN 0.853 nan 8.270 nan 0.000 0.455 93 I N -4.249 116.293 120.570 -0.048 0.000 3.793 93 I HA 0.328 4.491 4.170 -0.012 0.000 0.315 93 I C 0.834 176.857 176.117 -0.157 0.000 1.275 93 I CA 0.567 61.779 61.300 -0.147 0.000 1.214 93 I CB 0.054 37.870 38.000 -0.307 0.000 1.018 93 I HN 0.113 nan 8.210 nan 0.000 0.439 94 G N 1.757 110.514 108.800 -0.072 0.000 2.212 94 G HA2 -0.286 3.666 3.960 -0.012 0.000 0.255 94 G HA3 -0.286 3.666 3.960 -0.012 0.000 0.255 94 G C 0.105 174.971 174.900 -0.056 0.000 1.062 94 G CA 0.063 45.136 45.100 -0.045 0.000 0.815 94 G HN 0.590 nan 8.290 nan 0.000 0.497 95 C N 1.945 121.207 119.300 -0.063 0.000 2.514 95 C HA 0.841 5.294 4.460 -0.012 0.000 0.392 95 C C 1.182 176.158 174.990 -0.024 0.000 1.294 95 C CA 0.678 59.665 59.018 -0.052 0.000 1.957 95 C CB -0.281 27.424 27.740 -0.058 0.000 2.541 95 C HN 1.068 nan 8.230 nan 0.000 0.569 96 T N 4.514 119.060 114.554 -0.013 0.000 2.924 96 T HA 0.610 4.953 4.350 -0.012 0.000 0.291 96 T C -0.775 173.935 174.700 0.017 0.000 1.045 96 T CA -0.801 61.300 62.100 0.002 0.000 1.015 96 T CB 1.076 69.944 68.868 -0.001 0.000 1.103 96 T HN 0.610 nan 8.240 nan 0.000 0.496 97 L N 2.199 123.445 121.223 0.039 0.000 2.275 97 L HA 0.487 4.820 4.340 -0.012 0.000 0.288 97 L C 0.186 177.124 176.870 0.112 0.000 1.046 97 L CA -0.668 54.220 54.840 0.080 0.000 0.805 97 L CB 0.840 42.966 42.059 0.111 0.000 1.193 97 L HN 0.692 nan 8.230 nan 0.000 0.426 98 N N 4.578 123.358 118.700 0.133 0.000 2.399 98 N HA 0.603 5.336 4.740 -0.012 0.000 0.284 98 N C -1.230 174.409 175.510 0.215 0.000 1.025 98 N CA -0.327 52.780 53.050 0.095 0.000 0.885 98 N CB 2.439 40.952 38.487 0.043 0.000 1.339 98 N HN 0.368 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574