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 2qmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 31.716 31.700 0.026 0.000 0.726 2 Q N 0.864 120.677 119.800 0.022 0.000 2.333 2 Q HA 0.668 4.987 4.340 -0.034 0.000 0.265 2 Q C -1.180 174.839 176.000 0.031 0.000 0.989 2 Q CA -0.631 55.186 55.803 0.024 0.000 0.842 2 Q CB 0.995 29.752 28.738 0.033 0.000 1.262 2 Q HN 0.401 nan 8.270 nan 0.000 0.451 3 I N 4.097 124.680 120.570 0.023 0.000 2.362 3 I HA 0.277 4.426 4.170 -0.034 0.000 0.289 3 I C 0.513 176.647 176.117 0.028 0.000 0.994 3 I CA -0.705 60.612 61.300 0.028 0.000 1.158 3 I CB 1.773 39.779 38.000 0.010 0.000 1.315 3 I HN 0.701 nan 8.210 nan 0.000 0.451 4 T N 3.566 118.158 114.554 0.063 0.000 2.788 4 T HA 0.486 4.816 4.350 -0.034 0.000 0.280 4 T C 0.444 175.124 174.700 -0.033 0.000 0.984 4 T CA -0.571 61.557 62.100 0.047 0.000 0.972 4 T CB 1.287 70.302 68.868 0.245 0.000 1.039 4 T HN 0.489 nan 8.240 nan 0.000 0.530 5 L N -0.475 120.601 121.223 -0.245 0.000 3.014 5 L HA 0.335 4.655 4.340 -0.034 0.000 0.263 5 L C 1.065 177.768 176.870 -0.278 0.000 1.207 5 L CA -0.580 54.110 54.840 -0.249 0.000 1.017 5 L CB -0.176 41.720 42.059 -0.272 0.000 1.360 5 L HN 0.752 nan 8.230 nan 0.000 0.560 6 W N 1.207 122.502 121.300 -0.010 0.000 2.374 6 W HA -0.089 4.547 4.660 -0.039 0.000 0.288 6 W C 1.515 178.028 176.519 -0.010 0.000 1.218 6 W CA 0.339 57.678 57.345 -0.010 0.000 1.245 6 W CB -0.007 29.448 29.460 -0.007 0.000 1.126 6 W HN 0.275 nan 8.180 nan 0.000 0.545 7 Q N -0.058 119.846 119.800 0.173 0.000 2.418 7 Q HA 0.495 4.814 4.340 -0.034 0.000 0.276 7 Q C -0.303 175.718 176.000 0.036 0.000 1.081 7 Q CA -1.111 54.746 55.803 0.091 0.000 0.864 7 Q CB 0.901 29.692 28.738 0.088 0.000 1.384 7 Q HN -0.061 nan 8.270 nan 0.000 0.467 8 R N 1.415 121.928 120.500 0.021 0.000 2.538 8 R HA 0.092 4.411 4.340 -0.034 0.000 0.282 8 R C -1.853 174.449 176.300 0.004 0.000 1.009 8 R CA -0.980 55.121 56.100 0.002 0.000 1.063 8 R CB -0.026 30.274 30.300 0.001 0.000 0.945 8 R HN 0.472 nan 8.270 nan 0.000 0.414 9 P HA 0.034 nan 4.420 nan 0.000 0.230 9 P C -0.689 176.609 177.300 -0.004 0.000 1.791 9 P CA 0.212 63.310 63.100 -0.005 0.000 1.020 9 P CB 0.039 31.729 31.700 -0.017 0.000 1.977 10 L N 2.449 123.673 121.223 0.002 0.000 2.305 10 L HA 0.369 4.688 4.340 -0.034 0.000 0.281 10 L C 0.957 177.830 176.870 0.004 0.000 1.085 10 L CA -0.632 54.209 54.840 0.002 0.000 0.813 10 L CB 1.221 43.282 42.059 0.004 0.000 1.157 10 L HN 0.094 nan 8.230 nan 0.000 0.436 11 V N -0.544 119.372 119.914 0.002 0.000 3.126 11 V HA 0.620 4.719 4.120 -0.034 0.000 0.314 11 V C -0.050 176.048 176.094 0.006 0.000 1.138 11 V CA -0.709 61.595 62.300 0.006 0.000 1.034 11 V CB 1.879 33.704 31.823 0.004 0.000 1.075 11 V HN 0.614 nan 8.190 nan 0.000 0.442 12 T N 3.800 118.361 114.554 0.011 0.000 2.806 12 T HA 0.675 5.004 4.350 -0.034 0.000 0.290 12 T C 0.007 174.714 174.700 0.012 0.000 0.966 12 T CA 0.041 62.147 62.100 0.009 0.000 1.060 12 T CB 0.572 69.447 68.868 0.011 0.000 0.927 12 T HN 0.906 nan 8.240 nan 0.000 0.485 13 I N -0.184 120.391 120.570 0.007 0.000 2.910 13 I HA 0.789 4.938 4.170 -0.034 0.000 0.310 13 I C -0.577 175.543 176.117 0.004 0.000 1.043 13 I CA -1.277 60.028 61.300 0.008 0.000 1.053 13 I CB 2.083 40.084 38.000 0.003 0.000 1.242 13 I HN 0.373 nan 8.210 nan 0.000 0.452 14 K N 4.679 125.082 120.400 0.005 0.000 2.426 14 K HA 0.712 5.011 4.320 -0.034 0.000 0.254 14 K C -1.836 174.761 176.600 -0.006 0.000 0.936 14 K CA -0.695 55.591 56.287 -0.001 0.000 0.801 14 K CB 2.225 34.726 32.500 0.001 0.000 1.139 14 K HN 0.833 nan 8.250 nan 0.000 0.424 15 I N 2.657 123.218 120.570 -0.015 0.000 2.644 15 I HA 0.335 4.484 4.170 -0.034 0.000 0.291 15 I C 0.205 176.303 176.117 -0.032 0.000 1.180 15 I CA -0.024 61.261 61.300 -0.024 0.000 1.040 15 I CB 1.862 39.843 38.000 -0.032 0.000 1.255 15 I HN 0.881 nan 8.210 nan 0.000 0.422 16 G N 4.735 113.516 108.800 -0.033 0.000 2.341 16 G HA2 -0.138 3.801 3.960 -0.034 0.000 0.292 16 G HA3 -0.138 3.801 3.960 -0.034 0.000 0.292 16 G C 1.035 175.921 174.900 -0.024 0.000 1.021 16 G CA 0.616 45.696 45.100 -0.033 0.000 0.905 16 G HN 2.097 nan 8.290 nan 0.000 0.508 17 G N -2.354 106.436 108.800 -0.017 0.000 2.168 17 G HA2 -0.233 3.706 3.960 -0.034 0.000 0.263 17 G HA3 -0.233 3.706 3.960 -0.034 0.000 0.263 17 G C 0.208 175.100 174.900 -0.013 0.000 0.977 17 G CA 1.155 46.248 45.100 -0.013 0.000 0.659 17 G HN 1.119 nan 8.290 nan 0.000 0.533 18 Q N -0.388 119.402 119.800 -0.016 0.000 2.337 18 Q HA 0.636 4.955 4.340 -0.034 0.000 0.266 18 Q C 0.446 176.438 176.000 -0.013 0.000 1.023 18 Q CA -0.616 55.178 55.803 -0.015 0.000 0.829 18 Q CB 1.780 30.506 28.738 -0.021 0.000 1.306 18 Q HN 0.403 nan 8.270 nan 0.000 0.449 19 L N 1.996 123.213 121.223 -0.009 0.000 2.349 19 L HA 0.440 4.759 4.340 -0.034 0.000 0.275 19 L C 0.319 177.184 176.870 -0.009 0.000 1.115 19 L CA -0.044 54.792 54.840 -0.007 0.000 0.820 19 L CB 0.469 42.526 42.059 -0.003 0.000 1.135 19 L HN 0.314 nan 8.230 nan 0.000 0.445 20 K N 1.816 122.211 120.400 -0.008 0.000 2.482 20 K HA 0.404 4.703 4.320 -0.034 0.000 0.257 20 K C -1.144 175.452 176.600 -0.006 0.000 0.969 20 K CA -0.882 55.399 56.287 -0.010 0.000 0.842 20 K CB 2.631 35.122 32.500 -0.015 0.000 1.359 20 K HN 0.465 nan 8.250 nan 0.000 0.441 21 E N 0.956 121.152 120.200 -0.006 0.000 2.249 21 E HA 0.557 4.886 4.350 -0.034 0.000 0.280 21 E C -1.515 175.081 176.600 -0.006 0.000 1.016 21 E CA -0.573 55.825 56.400 -0.004 0.000 0.830 21 E CB 1.252 30.950 29.700 -0.003 0.000 1.081 21 E HN 0.610 nan 8.360 nan 0.000 0.395 22 A N 3.956 126.773 122.820 -0.005 0.000 2.572 22 A HA 0.485 4.784 4.320 -0.034 0.000 0.295 22 A C -1.788 175.791 177.584 -0.008 0.000 1.072 22 A CA -0.785 51.248 52.037 -0.007 0.000 0.691 22 A CB 1.351 20.346 19.000 -0.007 0.000 1.291 22 A HN 0.573 nan 8.150 nan 0.000 0.404 23 L N 1.734 122.951 121.223 -0.011 0.000 2.276 23 L HA 0.503 4.823 4.340 -0.034 0.000 0.286 23 L C -0.590 176.270 176.870 -0.015 0.000 1.061 23 L CA -0.249 54.583 54.840 -0.013 0.000 0.807 23 L CB 0.689 42.739 42.059 -0.015 0.000 1.177 23 L HN 0.593 nan 8.230 nan 0.000 0.429 24 L N 5.113 126.326 121.223 -0.017 0.000 2.407 24 L HA 0.221 4.540 4.340 -0.034 0.000 0.282 24 L C -0.371 176.485 176.870 -0.023 0.000 1.110 24 L CA 0.058 54.886 54.840 -0.021 0.000 0.863 24 L CB 0.104 42.148 42.059 -0.024 0.000 1.207 24 L HN 0.588 nan 8.230 nan 0.000 0.454 25 D N 2.097 122.484 120.400 -0.022 0.000 2.446 25 D HA 0.099 4.719 4.640 -0.034 0.000 0.251 25 D C 1.226 177.513 176.300 -0.022 0.000 1.137 25 D CA -0.353 53.633 54.000 -0.024 0.000 0.890 25 D CB 1.395 42.181 40.800 -0.023 0.000 1.071 25 D HN 0.572 nan 8.370 nan 0.000 0.528 26 T N -0.389 114.151 114.554 -0.023 0.000 2.962 26 T HA -0.010 4.320 4.350 -0.034 0.000 0.270 26 T C 1.794 176.483 174.700 -0.018 0.000 1.088 26 T CA 0.810 62.900 62.100 -0.017 0.000 1.127 26 T CB 0.017 68.877 68.868 -0.013 0.000 0.883 26 T HN 0.283 nan 8.240 nan 0.000 0.493 27 G N 0.891 109.677 108.800 -0.024 0.000 2.744 27 G HA2 0.434 4.373 3.960 -0.034 0.000 0.211 27 G HA3 0.434 4.373 3.960 -0.034 0.000 0.211 27 G C 0.512 175.396 174.900 -0.027 0.000 1.143 27 G CA 0.094 45.178 45.100 -0.027 0.000 0.788 27 G HN 0.842 nan 8.290 nan 0.000 0.534 28 A N 0.498 123.304 122.820 -0.024 0.000 2.276 28 A HA 0.516 4.815 4.320 -0.034 0.000 0.316 28 A C 0.759 178.335 177.584 -0.013 0.000 1.229 28 A CA -0.476 51.548 52.037 -0.022 0.000 0.851 28 A CB 0.798 19.785 19.000 -0.022 0.000 1.165 28 A HN 0.059 nan 8.150 nan 0.000 0.513 29 D N 0.996 121.390 120.400 -0.010 0.000 2.144 29 D HA -0.059 4.560 4.640 -0.034 0.000 0.199 29 D C -0.094 176.209 176.300 0.005 0.000 0.984 29 D CA 1.563 55.563 54.000 -0.000 0.000 0.834 29 D CB 0.230 41.033 40.800 0.005 0.000 0.955 29 D HN 0.619 nan 8.370 nan 0.000 0.465 30 D N -0.436 119.967 120.400 0.004 0.000 2.433 30 D HA 0.222 4.842 4.640 -0.034 0.000 0.236 30 D C -0.402 175.904 176.300 0.009 0.000 1.026 30 D CA -0.338 53.669 54.000 0.013 0.000 0.884 30 D CB 1.811 42.623 40.800 0.020 0.000 1.384 30 D HN -0.268 nan 8.370 nan 0.000 0.477 31 T N 0.739 115.302 114.554 0.016 0.000 2.780 31 T HA 0.392 4.721 4.350 -0.034 0.000 0.294 31 T C 0.007 174.717 174.700 0.017 0.000 0.949 31 T CA -0.351 61.757 62.100 0.013 0.000 1.074 31 T CB 0.679 69.557 68.868 0.017 0.000 0.910 31 T HN 0.043 nan 8.240 nan 0.000 0.501 32 V N 5.612 125.530 119.914 0.007 0.000 2.531 32 V HA 0.511 4.610 4.120 -0.034 0.000 0.301 32 V C -0.340 175.752 176.094 -0.003 0.000 1.034 32 V CA -0.870 61.434 62.300 0.006 0.000 0.865 32 V CB 1.550 33.372 31.823 -0.002 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 2.927 124.148 121.223 -0.004 0.000 2.333 33 L HA 0.609 4.928 4.340 -0.034 0.000 0.269 33 L C 0.327 177.183 176.870 -0.023 0.000 1.010 33 L CA -0.845 53.985 54.840 -0.016 0.000 0.818 33 L CB 2.297 44.342 42.059 -0.024 0.000 1.306 33 L HN 0.608 nan 8.230 nan 0.000 0.430 34 E N 0.634 120.819 120.200 -0.027 0.000 2.438 34 E HA -0.028 4.301 4.350 -0.034 0.000 0.261 34 E C -0.366 176.209 176.600 -0.041 0.000 1.103 34 E CA -0.233 56.148 56.400 -0.030 0.000 0.959 34 E CB 0.434 30.118 29.700 -0.026 0.000 0.958 34 E HN 0.355 nan 8.360 nan 0.000 0.447 35 E N 2.358 122.532 120.200 -0.043 0.000 2.765 35 E HA -0.084 4.245 4.350 -0.034 0.000 0.256 35 E C -0.738 175.826 176.600 -0.059 0.000 0.935 35 E CA 0.997 57.365 56.400 -0.054 0.000 0.954 35 E CB 0.006 29.678 29.700 -0.047 0.000 0.908 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 2.194 121.746 119.600 -0.080 0.000 2.833 36 M HA 0.436 4.895 4.480 -0.034 0.000 0.270 36 M C -1.098 175.127 176.300 -0.126 0.000 1.209 36 M CA -1.203 54.042 55.300 -0.092 0.000 0.826 36 M CB 1.282 33.824 32.600 -0.097 0.000 1.657 36 M HN 0.202 nan 8.290 nan 0.000 0.492 37 N N 1.183 119.813 118.700 -0.116 0.000 2.444 37 N HA 0.710 5.429 4.740 -0.034 0.000 0.271 37 N C -1.985 173.399 175.510 -0.209 0.000 1.069 37 N CA -0.120 52.853 53.050 -0.128 0.000 0.965 37 N CB 0.744 39.191 38.487 -0.068 0.000 1.092 37 N HN 0.724 nan 8.380 nan 0.000 0.476 38 L N 3.553 124.574 121.223 -0.335 0.000 2.371 38 L HA 0.637 4.956 4.340 -0.034 0.000 0.262 38 L C -2.001 174.746 176.870 -0.205 0.000 1.006 38 L CA -1.867 52.718 54.840 -0.426 0.000 0.818 38 L CB 2.431 43.913 42.059 -0.962 0.000 1.354 38 L HN 0.513 nan 8.230 nan 0.000 0.415 39 P HA 0.445 nan 4.420 nan 0.000 0.276 39 P C -0.017 177.390 177.300 0.178 0.000 1.252 39 P CA 0.183 63.314 63.100 0.052 0.000 0.802 39 P CB 1.307 33.026 31.700 0.031 0.000 1.035 40 G N 0.790 109.698 108.800 0.181 0.000 2.660 40 G HA2 -0.153 3.786 3.960 -0.034 0.000 0.215 40 G HA3 -0.153 3.786 3.960 -0.034 0.000 0.215 40 G C -0.769 174.281 174.900 0.251 0.000 1.345 40 G CA -0.743 44.472 45.100 0.191 0.000 0.877 40 G HN 0.726 nan 8.290 nan 0.000 0.549 41 R N -0.178 120.417 120.500 0.159 0.000 2.532 41 R HA 0.594 4.913 4.340 -0.034 0.000 0.272 41 R C 0.363 176.689 176.300 0.043 0.000 1.032 41 R CA -0.084 56.059 56.100 0.072 0.000 1.089 41 R CB 0.985 31.259 30.300 -0.043 0.000 1.098 41 R HN 0.733 nan 8.270 nan 0.000 0.526 42 W N 1.224 122.368 121.300 -0.260 0.000 2.820 42 W HA 0.550 5.190 4.660 -0.035 0.000 0.350 42 W C -1.152 175.212 176.519 -0.259 0.000 1.116 42 W CA -1.040 56.008 57.345 -0.495 0.000 1.146 42 W CB 0.697 29.564 29.460 -0.989 0.000 1.433 42 W HN 0.513 nan 8.180 nan 0.000 0.561 43 K N 1.279 121.672 120.400 -0.011 0.000 2.444 43 K HA 0.631 4.930 4.320 -0.034 0.000 0.252 43 K C -2.866 173.832 176.600 0.163 0.000 0.993 43 K CA -1.905 54.332 56.287 -0.083 0.000 0.847 43 K CB 2.209 34.661 32.500 -0.079 0.000 1.340 43 K HN 0.051 nan 8.250 nan 0.000 0.446 44 P HA 0.204 nan 4.420 nan 0.000 0.279 44 P C -1.437 175.938 177.300 0.124 0.000 1.239 44 P CA -0.302 62.915 63.100 0.195 0.000 0.789 44 P CB 1.085 32.850 31.700 0.108 0.000 0.933 45 K N 2.461 122.940 120.400 0.131 0.000 2.498 45 K HA 0.526 4.826 4.320 -0.034 0.000 0.254 45 K C -0.942 175.721 176.600 0.104 0.000 0.933 45 K CA -0.607 55.738 56.287 0.098 0.000 0.806 45 K CB 1.330 33.882 32.500 0.086 0.000 1.301 45 K HN 0.241 nan 8.250 nan 0.000 0.432 46 M N 5.681 125.351 119.600 0.117 0.000 2.180 46 M HA 0.422 4.881 4.480 -0.034 0.000 0.350 46 M C -0.339 176.094 176.300 0.222 0.000 1.125 46 M CA -0.711 54.697 55.300 0.179 0.000 1.031 46 M CB 0.629 33.332 32.600 0.172 0.000 1.623 46 M HN 0.652 nan 8.290 nan 0.000 0.451 47 I N -0.416 120.269 120.570 0.192 0.000 2.569 47 I HA 0.915 5.064 4.170 -0.034 0.000 0.296 47 I C 0.142 176.171 176.117 -0.147 0.000 1.028 47 I CA -0.896 60.447 61.300 0.072 0.000 1.082 47 I CB 2.171 40.178 38.000 0.011 0.000 1.264 47 I HN 0.647 nan 8.210 nan 0.000 0.429 48 G N 3.051 111.554 108.800 -0.495 0.000 2.335 48 G HA2 0.655 4.595 3.960 -0.034 0.000 0.316 48 G HA3 0.655 4.595 3.960 -0.034 0.000 0.316 48 G C -0.323 174.259 174.900 -0.530 0.000 1.129 48 G CA -0.522 43.880 45.100 -1.162 0.000 0.899 48 G HN 1.051 nan 8.290 nan 0.000 0.448 49 G N 0.749 109.296 108.800 -0.422 0.000 3.108 49 G HA2 0.430 4.370 3.960 -0.034 0.000 0.268 49 G HA3 0.430 4.370 3.960 -0.034 0.000 0.268 49 G C 0.783 175.580 174.900 -0.172 0.000 1.361 49 G CA -0.634 44.334 45.100 -0.221 0.000 1.047 49 G HN 0.530 nan 8.290 nan 0.000 0.540 50 I N 0.223 120.729 120.570 -0.106 0.000 2.208 50 I HA -0.004 4.146 4.170 -0.034 0.000 0.245 50 I C 2.413 178.495 176.117 -0.059 0.000 1.097 50 I CA 2.319 63.575 61.300 -0.073 0.000 1.363 50 I CB -0.100 37.868 38.000 -0.052 0.000 1.051 50 I HN 0.467 nan 8.210 nan 0.000 0.413 51 G N -0.907 107.860 108.800 -0.055 0.000 3.042 51 G HA2 0.496 4.436 3.960 -0.034 0.000 0.212 51 G HA3 0.496 4.436 3.960 -0.034 0.000 0.212 51 G C 0.669 175.559 174.900 -0.017 0.000 1.166 51 G CA 0.432 45.514 45.100 -0.029 0.000 0.767 51 G HN 0.840 nan 8.290 nan 0.000 0.546 52 G N -0.993 107.775 108.800 -0.053 0.000 2.298 52 G HA2 0.136 4.075 3.960 -0.034 0.000 0.309 52 G HA3 0.136 4.075 3.960 -0.034 0.000 0.309 52 G C -1.078 173.766 174.900 -0.093 0.000 1.279 52 G CA -1.146 43.950 45.100 -0.006 0.000 1.042 52 G HN 0.125 nan 8.290 nan 0.000 0.480 53 F N 0.820 120.772 119.950 0.003 0.000 2.397 53 F HA 0.765 5.272 4.527 -0.034 0.000 0.331 53 F C 1.140 176.943 175.800 0.005 0.000 1.090 53 F CA -0.054 57.949 58.000 0.005 0.000 1.065 53 F CB 1.606 40.610 39.000 0.007 0.000 1.184 53 F HN 0.607 nan 8.300 nan 0.000 0.499 54 I N -0.889 119.784 120.570 0.171 0.000 2.969 54 I HA 0.536 4.686 4.170 -0.034 0.000 0.307 54 I C -1.381 174.803 176.117 0.111 0.000 1.149 54 I CA -1.186 60.178 61.300 0.107 0.000 1.008 54 I CB 2.243 40.269 38.000 0.043 0.000 1.232 54 I HN 0.371 nan 8.210 nan 0.000 0.435 55 K N 3.580 124.028 120.400 0.080 0.000 2.205 55 K HA 0.621 4.920 4.320 -0.034 0.000 0.279 55 K C -0.610 176.013 176.600 0.038 0.000 1.027 55 K CA -0.634 55.697 56.287 0.072 0.000 0.932 55 K CB 2.058 34.599 32.500 0.069 0.000 1.032 55 K HN 0.607 nan 8.250 nan 0.000 0.466 56 V N -0.277 119.661 119.914 0.040 0.000 3.102 56 V HA 0.552 4.651 4.120 -0.034 0.000 0.312 56 V C -0.701 175.378 176.094 -0.025 0.000 1.135 56 V CA -1.382 60.914 62.300 -0.006 0.000 1.022 56 V CB 1.915 33.747 31.823 0.015 0.000 1.056 56 V HN 0.675 nan 8.190 nan 0.000 0.436 57 R N 1.733 122.147 120.500 -0.144 0.000 2.265 57 R HA 0.451 4.771 4.340 -0.034 0.000 0.319 57 R C -0.569 175.698 176.300 -0.055 0.000 1.006 57 R CA -0.378 55.572 56.100 -0.250 0.000 0.880 57 R CB 1.553 31.354 30.300 -0.832 0.000 1.077 57 R HN 0.892 nan 8.270 nan 0.000 0.454 58 Q N 3.495 123.314 119.800 0.031 0.000 2.331 58 Q HA 0.191 4.511 4.340 -0.034 0.000 0.257 58 Q C -1.453 174.504 176.000 -0.072 0.000 0.957 58 Q CA -0.453 55.373 55.803 0.038 0.000 0.923 58 Q CB 0.682 29.462 28.738 0.070 0.000 1.212 58 Q HN 0.498 nan 8.270 nan 0.000 0.443 59 Y N 2.544 122.914 120.300 0.116 0.000 2.335 59 Y HA 0.315 4.844 4.550 -0.035 0.000 0.338 59 Y C -0.197 175.746 175.900 0.072 0.000 0.977 59 Y CA -0.827 57.338 58.100 0.108 0.000 1.114 59 Y CB 1.385 39.893 38.460 0.079 0.000 1.182 59 Y HN 0.577 nan 8.280 nan 0.000 0.463 60 D N 1.921 122.434 120.400 0.188 0.000 2.277 60 D HA 0.148 4.767 4.640 -0.034 0.000 0.250 60 D C -0.166 176.200 176.300 0.111 0.000 1.032 60 D CA -0.481 53.592 54.000 0.121 0.000 0.947 60 D CB 1.419 42.265 40.800 0.078 0.000 1.159 60 D HN 0.617 nan 8.370 nan 0.000 0.460 61 Q N 0.087 119.935 119.800 0.079 0.000 2.463 61 Q HA -0.168 4.152 4.340 -0.034 0.000 0.299 61 Q C -0.954 175.082 176.000 0.061 0.000 1.353 61 Q CA 0.262 56.102 55.803 0.061 0.000 0.828 61 Q CB -0.636 28.134 28.738 0.053 0.000 1.157 61 Q HN 0.346 nan 8.270 nan 0.000 0.436 62 I N 1.578 122.185 120.570 0.062 0.000 2.385 62 I HA 0.196 4.346 4.170 -0.034 0.000 0.294 62 I C 0.695 176.828 176.117 0.026 0.000 0.988 62 I CA -0.492 60.833 61.300 0.043 0.000 1.265 62 I CB 1.148 39.171 38.000 0.039 0.000 1.388 62 I HN 0.218 nan 8.210 nan 0.000 0.480 63 L N 7.219 128.451 121.223 0.016 0.000 2.360 63 L HA 0.410 4.730 4.340 -0.034 0.000 0.276 63 L C -0.049 176.825 176.870 0.006 0.000 1.121 63 L CA 0.190 55.038 54.840 0.012 0.000 0.845 63 L CB 0.846 42.910 42.059 0.009 0.000 1.143 63 L HN 0.522 nan 8.230 nan 0.000 0.452 64 I N 2.784 123.362 120.570 0.012 0.000 2.644 64 I HA 0.293 4.443 4.170 -0.034 0.000 0.291 64 I C -0.835 175.295 176.117 0.021 0.000 1.180 64 I CA -0.430 60.876 61.300 0.011 0.000 1.040 64 I CB 2.765 40.770 38.000 0.009 0.000 1.255 64 I HN 0.673 nan 8.210 nan 0.000 0.422 65 E N 7.494 127.706 120.200 0.020 0.000 2.166 65 E HA 0.571 4.901 4.350 -0.034 0.000 0.275 65 E C -1.520 175.103 176.600 0.040 0.000 0.941 65 E CA -0.709 55.711 56.400 0.034 0.000 0.784 65 E CB 1.600 31.314 29.700 0.024 0.000 1.115 65 E HN 0.539 nan 8.360 nan 0.000 0.399 66 I N 4.298 124.906 120.570 0.063 0.000 2.411 66 I HA 0.175 4.324 4.170 -0.034 0.000 0.284 66 I C -0.141 176.024 176.117 0.080 0.000 1.012 66 I CA -0.738 60.591 61.300 0.050 0.000 1.119 66 I CB 1.605 39.621 38.000 0.026 0.000 1.261 66 I HN 0.752 nan 8.210 nan 0.000 0.448 67 C N 5.903 125.241 119.300 0.063 0.000 4.114 67 C HA -0.189 4.251 4.460 -0.034 0.000 0.300 67 C C 1.681 176.773 174.990 0.170 0.000 1.423 67 C CA 0.867 59.936 59.018 0.085 0.000 2.034 67 C CB -2.275 25.496 27.740 0.051 0.000 1.299 67 C HN 1.365 nan 8.230 nan 0.000 0.727 68 G N -0.515 108.355 108.800 0.116 0.000 2.205 68 G HA2 -0.247 3.692 3.960 -0.034 0.000 0.261 68 G HA3 -0.247 3.692 3.960 -0.034 0.000 0.261 68 G C -0.024 174.898 174.900 0.038 0.000 0.980 68 G CA 0.644 45.787 45.100 0.072 0.000 0.632 68 G HN 0.987 nan 8.290 nan 0.000 0.533 69 H N 1.104 120.175 119.070 0.003 0.000 2.562 69 H HA 0.340 4.876 4.556 -0.033 0.000 0.314 69 H C 0.259 175.589 175.328 0.003 0.000 1.079 69 H CA -0.321 55.729 56.048 0.003 0.000 1.349 69 H CB 0.898 30.663 29.762 0.004 0.000 1.432 69 H HN 0.193 nan 8.280 nan 0.000 0.479 70 K N 1.983 122.424 120.400 0.068 0.000 2.249 70 K HA 0.504 4.803 4.320 -0.034 0.000 0.280 70 K C -0.437 176.197 176.600 0.055 0.000 1.033 70 K CA -0.374 55.940 56.287 0.045 0.000 0.946 70 K CB 1.165 33.674 32.500 0.015 0.000 1.005 70 K HN 0.597 nan 8.250 nan 0.000 0.469 71 A N 3.367 126.213 122.820 0.044 0.000 2.515 71 A HA 0.765 5.064 4.320 -0.034 0.000 0.296 71 A C -1.065 176.537 177.584 0.030 0.000 1.094 71 A CA -0.844 51.216 52.037 0.038 0.000 0.718 71 A CB 1.029 20.052 19.000 0.038 0.000 1.307 71 A HN 0.682 nan 8.150 nan 0.000 0.408 72 I N 1.026 121.613 120.570 0.029 0.000 2.529 72 I HA 0.615 4.764 4.170 -0.034 0.000 0.284 72 I C 0.320 176.457 176.117 0.033 0.000 1.088 72 I CA -0.120 61.198 61.300 0.029 0.000 1.062 72 I CB 1.916 39.932 38.000 0.026 0.000 1.218 72 I HN 0.965 nan 8.210 nan 0.000 0.442 73 G N 3.095 111.918 108.800 0.038 0.000 2.561 73 G HA2 0.412 4.352 3.960 -0.034 0.000 0.310 73 G HA3 0.412 4.352 3.960 -0.034 0.000 0.310 73 G C -1.247 173.687 174.900 0.057 0.000 1.292 73 G CA -0.442 44.684 45.100 0.043 0.000 0.811 73 G HN 0.247 nan 8.290 nan 0.000 0.482 74 T N 0.473 115.062 114.554 0.058 0.000 2.851 74 T HA 0.495 4.824 4.350 -0.034 0.000 0.298 74 T C -0.241 174.507 174.700 0.079 0.000 0.977 74 T CA 0.084 62.231 62.100 0.078 0.000 1.126 74 T CB 1.189 70.097 68.868 0.067 0.000 0.916 74 T HN 0.471 nan 8.240 nan 0.000 0.529 75 V N 5.452 125.435 119.914 0.114 0.000 2.487 75 V HA 0.427 4.526 4.120 -0.034 0.000 0.298 75 V C -0.134 176.055 176.094 0.157 0.000 1.028 75 V CA -0.888 61.474 62.300 0.102 0.000 0.860 75 V CB 1.554 33.417 31.823 0.067 0.000 0.991 75 V HN 0.717 nan 8.190 nan 0.000 0.427 76 L N 5.051 126.337 121.223 0.105 0.000 2.325 76 L HA 0.712 5.031 4.340 -0.034 0.000 0.279 76 L C -0.599 176.318 176.870 0.080 0.000 1.054 76 L CA -0.800 54.102 54.840 0.103 0.000 0.804 76 L CB 1.735 43.830 42.059 0.060 0.000 1.200 76 L HN 0.321 nan 8.230 nan 0.000 0.436 77 V N 1.526 121.489 119.914 0.082 0.000 2.487 77 V HA 0.940 5.039 4.120 -0.034 0.000 0.298 77 V C 0.300 176.378 176.094 -0.027 0.000 1.028 77 V CA -0.253 62.062 62.300 0.025 0.000 0.860 77 V CB 1.342 33.192 31.823 0.045 0.000 0.991 77 V HN 1.019 nan 8.190 nan 0.000 0.427 78 G N 4.904 113.685 108.800 -0.031 0.000 2.340 78 G HA2 0.479 4.418 3.960 -0.034 0.000 0.299 78 G HA3 0.479 4.418 3.960 -0.034 0.000 0.299 78 G C -3.276 171.607 174.900 -0.029 0.000 1.291 78 G CA -0.639 44.438 45.100 -0.039 0.000 0.841 78 G HN 0.417 nan 8.290 nan 0.000 0.500 79 P HA 0.236 nan 4.420 nan 0.000 0.256 79 P C -0.122 177.168 177.300 -0.017 0.000 1.688 79 P CA 0.396 63.484 63.100 -0.019 0.000 1.162 79 P CB 0.289 31.980 31.700 -0.014 0.000 1.870 80 T N 2.611 117.154 114.554 -0.019 0.000 2.902 80 T HA 0.409 4.739 4.350 -0.034 0.000 0.283 80 T C -1.421 173.268 174.700 -0.018 0.000 1.009 80 T CA -2.220 59.868 62.100 -0.019 0.000 1.051 80 T CB 0.852 69.709 68.868 -0.019 0.000 0.999 80 T HN -0.041 nan 8.240 nan 0.000 0.474 81 P HA 0.023 nan 4.420 nan 0.000 0.216 81 P C -0.026 177.265 177.300 -0.016 0.000 1.150 81 P CA 0.829 63.919 63.100 -0.017 0.000 0.837 81 P CB -0.032 31.657 31.700 -0.018 0.000 0.786 82 V N -5.716 114.188 119.914 -0.017 0.000 3.147 82 V HA 0.472 4.571 4.120 -0.034 0.000 0.306 82 V C -0.890 175.195 176.094 -0.016 0.000 1.209 82 V CA -1.492 60.798 62.300 -0.015 0.000 1.023 82 V CB 1.734 33.549 31.823 -0.014 0.000 1.059 82 V HN -0.244 nan 8.190 nan 0.000 0.435 83 N N 2.997 121.688 118.700 -0.015 0.000 2.454 83 N HA 0.402 5.122 4.740 -0.034 0.000 0.260 83 N C -0.334 175.168 175.510 -0.013 0.000 1.218 83 N CA 0.348 53.389 53.050 -0.014 0.000 0.904 83 N CB 0.785 39.263 38.487 -0.014 0.000 1.065 83 N HN 0.937 nan 8.380 nan 0.000 0.462 84 I N -0.766 119.797 120.570 -0.012 0.000 2.498 84 I HA 0.453 4.603 4.170 -0.034 0.000 0.290 84 I C -0.766 175.346 176.117 -0.009 0.000 1.032 84 I CA -0.972 60.320 61.300 -0.013 0.000 1.073 84 I CB 1.673 39.663 38.000 -0.016 0.000 1.251 84 I HN 0.047 nan 8.210 nan 0.000 0.426 85 I N 5.565 126.129 120.570 -0.010 0.000 2.297 85 I HA 0.453 4.602 4.170 -0.034 0.000 0.291 85 I C 0.973 177.085 176.117 -0.009 0.000 1.033 85 I CA 0.085 61.381 61.300 -0.007 0.000 1.253 85 I CB 0.521 38.516 38.000 -0.009 0.000 1.396 85 I HN 0.872 nan 8.210 nan 0.000 0.476 86 G N 5.715 114.512 108.800 -0.004 0.000 2.537 86 G HA2 0.377 4.317 3.960 -0.034 0.000 0.297 86 G HA3 0.377 4.317 3.960 -0.034 0.000 0.297 86 G C 0.881 175.780 174.900 -0.003 0.000 1.310 86 G CA -0.543 44.554 45.100 -0.005 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.134 120.633 120.500 -0.003 0.000 2.159 87 R HA -0.137 4.182 4.340 -0.034 0.000 0.237 87 R C 2.428 178.730 176.300 0.003 0.000 1.131 87 R CA 1.401 57.500 56.100 -0.001 0.000 0.982 87 R CB -0.187 30.113 30.300 -0.000 0.000 0.868 87 R HN 0.720 nan 8.270 nan 0.000 0.453 88 N N 1.322 120.027 118.700 0.008 0.000 2.149 88 N HA -0.206 4.513 4.740 -0.034 0.000 0.188 88 N C 1.527 177.045 175.510 0.013 0.000 1.019 88 N CA 1.552 54.610 53.050 0.014 0.000 0.857 88 N CB -0.255 38.244 38.487 0.020 0.000 0.997 88 N HN 0.307 nan 8.380 nan 0.000 0.426 89 L N -0.239 120.990 121.223 0.010 0.000 2.470 89 L HA 0.211 4.531 4.340 -0.034 0.000 0.219 89 L C 2.484 179.355 176.870 0.001 0.000 1.071 89 L CA -0.012 54.834 54.840 0.010 0.000 0.850 89 L CB -0.177 41.889 42.059 0.012 0.000 1.040 89 L HN -0.015 nan 8.230 nan 0.000 0.475 90 L N 0.344 121.563 121.223 -0.007 0.000 2.042 90 L HA -0.209 4.111 4.340 -0.034 0.000 0.210 90 L C 2.855 179.715 176.870 -0.017 0.000 1.076 90 L CA 2.058 56.886 54.840 -0.019 0.000 0.749 90 L CB -1.100 40.947 42.059 -0.019 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.296 111.254 114.554 -0.006 0.000 2.788 91 T HA -0.245 4.084 4.350 -0.034 0.000 0.268 91 T C 1.776 176.478 174.700 0.005 0.000 1.044 91 T CA 1.092 63.191 62.100 -0.001 0.000 1.139 91 T CB -0.344 68.526 68.868 0.004 0.000 0.867 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 0.956 120.763 119.800 0.010 0.000 2.170 92 Q HA 0.033 4.352 4.340 -0.034 0.000 0.203 92 Q C 2.379 178.399 176.000 0.032 0.000 0.976 92 Q CA 1.486 57.302 55.803 0.022 0.000 0.858 92 Q CB -0.454 28.299 28.738 0.026 0.000 0.907 92 Q HN 0.867 nan 8.270 nan 0.000 0.433 93 I N -4.034 116.543 120.570 0.012 0.000 3.793 93 I HA 0.336 4.485 4.170 -0.034 0.000 0.315 93 I C 0.798 176.891 176.117 -0.040 0.000 1.275 93 I CA 0.522 61.821 61.300 -0.002 0.000 1.214 93 I CB -0.002 37.948 38.000 -0.084 0.000 1.018 93 I HN 0.128 nan 8.210 nan 0.000 0.439 94 G N 1.448 110.239 108.800 -0.016 0.000 2.182 94 G HA2 -0.292 3.648 3.960 -0.034 0.000 0.248 94 G HA3 -0.292 3.648 3.960 -0.034 0.000 0.248 94 G C 0.158 175.036 174.900 -0.037 0.000 1.042 94 G CA 0.071 45.163 45.100 -0.013 0.000 0.775 94 G HN 0.577 nan 8.290 nan 0.000 0.501 95 C N 1.708 120.979 119.300 -0.048 0.000 2.527 95 C HA 0.835 5.274 4.460 -0.034 0.000 0.396 95 C C 1.156 176.130 174.990 -0.027 0.000 1.289 95 C CA 0.810 59.798 59.018 -0.049 0.000 2.047 95 C CB -0.177 27.529 27.740 -0.056 0.000 2.568 95 C HN 1.100 nan 8.230 nan 0.000 0.573 96 T N 4.233 118.774 114.554 -0.022 0.000 2.883 96 T HA 0.618 4.948 4.350 -0.034 0.000 0.296 96 T C -0.899 173.801 174.700 -0.000 0.000 1.117 96 T CA -0.804 61.289 62.100 -0.011 0.000 1.006 96 T CB 0.937 69.795 68.868 -0.016 0.000 1.191 96 T HN 0.575 nan 8.240 nan 0.000 0.508 97 L N 1.926 123.159 121.223 0.016 0.000 2.325 97 L HA 0.574 4.894 4.340 -0.034 0.000 0.279 97 L C 0.092 176.990 176.870 0.048 0.000 1.054 97 L CA -0.833 54.040 54.840 0.055 0.000 0.804 97 L CB 0.995 43.113 42.059 0.098 0.000 1.200 97 L HN 0.680 nan 8.230 nan 0.000 0.436 98 N N 3.549 122.301 118.700 0.086 0.000 2.310 98 N HA 0.643 5.362 4.740 -0.034 0.000 0.292 98 N C -1.269 174.336 175.510 0.159 0.000 1.049 98 N CA -0.341 52.721 53.050 0.019 0.000 0.849 98 N CB 2.817 41.303 38.487 -0.002 0.000 1.532 98 N HN 0.429 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574