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 1dmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.138 63.100 0.062 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 Q N 0.694 120.521 119.800 0.046 0.000 2.337 2 Q HA 0.363 nan 4.340 nan 0.000 0.270 2 Q C -1.201 174.828 176.000 0.049 0.000 1.043 2 Q CA -0.231 55.600 55.803 0.046 0.000 0.794 2 Q CB 1.347 30.114 28.738 0.048 0.000 1.281 2 Q HN 0.048 8.346 8.270 0.047 0.000 0.446 3 V N 0.722 120.662 119.914 0.044 0.000 2.604 3 V HA 0.477 nan 4.120 nan 0.000 0.305 3 V C -0.403 175.724 176.094 0.055 0.000 1.043 3 V CA -1.228 61.102 62.300 0.051 0.000 0.888 3 V CB 1.368 33.211 31.823 0.033 0.000 0.995 3 V HN 0.097 8.309 8.190 0.037 0.000 0.429 4 T N 0.583 115.195 114.554 0.097 0.000 2.862 4 T HA 0.309 nan 4.350 nan 0.000 0.276 4 T C 0.445 175.147 174.700 0.004 0.000 0.974 4 T CA -1.460 60.700 62.100 0.100 0.000 0.966 4 T CB 1.516 70.568 68.868 0.307 0.000 1.072 4 T HN 0.070 8.385 8.240 0.125 0.000 0.538 5 L N -0.634 120.430 121.223 -0.264 0.000 3.141 5 L HA 0.324 nan 4.340 nan 0.000 0.267 5 L C -0.133 176.496 176.870 -0.401 0.000 1.281 5 L CA 0.043 54.709 54.840 -0.290 0.000 1.037 5 L CB -0.442 41.449 42.059 -0.280 0.000 1.407 5 L HN 0.479 8.441 8.230 -0.446 0.000 0.566 6 W N -0.583 120.716 121.300 -0.002 0.000 2.584 6 W HA -0.132 nan 4.660 nan 0.000 0.264 6 W C 0.491 177.007 176.519 -0.004 0.000 1.264 6 W CA 0.741 58.084 57.345 -0.003 0.000 1.306 6 W CB 0.398 29.858 29.460 -0.001 0.000 1.110 6 W HN 0.153 8.284 8.180 0.056 0.083 0.606 7 Q N -1.779 118.112 119.800 0.151 0.000 2.668 7 Q HA 0.236 nan 4.340 nan 0.000 0.298 7 Q C -1.158 174.856 176.000 0.024 0.000 1.071 7 Q CA -1.706 54.146 55.803 0.082 0.000 0.789 7 Q CB 2.002 30.795 28.738 0.092 0.000 1.497 7 Q HN -0.706 7.605 8.270 0.120 0.031 0.460 8 R N 2.006 122.513 120.500 0.011 0.000 2.502 8 R HA 0.024 nan 4.340 nan 0.000 0.292 8 R C -1.387 174.911 176.300 -0.003 0.000 0.998 8 R CA -0.816 55.280 56.100 -0.006 0.000 1.056 8 R CB -0.413 29.883 30.300 -0.006 0.000 0.939 8 R HN 0.191 8.472 8.270 0.019 0.000 0.411 9 P HA 0.091 nan 4.420 nan 0.000 0.268 9 P C -2.062 175.231 177.300 -0.011 0.000 1.541 9 P CA -0.193 62.901 63.100 -0.009 0.000 1.093 9 P CB -0.220 31.468 31.700 -0.020 0.000 1.551 10 L N 4.198 125.418 121.223 -0.005 0.000 2.322 10 L HA 0.694 nan 4.340 nan 0.000 0.281 10 L C -0.871 175.995 176.870 -0.008 0.000 1.014 10 L CA -0.987 53.848 54.840 -0.009 0.000 0.815 10 L CB 2.354 44.410 42.059 -0.005 0.000 1.247 10 L HN -0.435 7.797 8.230 0.003 0.000 0.421 11 V N -0.775 119.130 119.914 -0.014 0.000 3.040 11 V HA 0.602 nan 4.120 nan 0.000 0.312 11 V C -1.215 174.871 176.094 -0.013 0.000 1.115 11 V CA -2.572 59.720 62.300 -0.013 0.000 0.998 11 V CB 3.831 35.639 31.823 -0.025 0.000 1.042 11 V HN 0.562 8.741 8.190 -0.019 0.000 0.433 12 T N 3.696 118.246 114.554 -0.007 0.000 2.814 12 T HA 0.441 nan 4.350 nan 0.000 0.297 12 T C -0.415 174.280 174.700 -0.008 0.000 0.956 12 T CA 0.626 62.723 62.100 -0.006 0.000 1.123 12 T CB -0.561 68.308 68.868 0.001 0.000 0.902 12 T HN 0.025 8.264 8.240 -0.001 0.000 0.528 13 I N 0.729 121.291 120.570 -0.013 0.000 2.676 13 I HA 0.552 nan 4.170 nan 0.000 0.309 13 I C -1.805 174.306 176.117 -0.011 0.000 0.990 13 I CA -2.102 59.190 61.300 -0.013 0.000 1.168 13 I CB 2.413 40.400 38.000 -0.021 0.000 1.343 13 I HN 0.825 8.913 8.210 -0.015 0.113 0.482 14 K N 2.606 123.002 120.400 -0.007 0.000 2.323 14 K HA 0.727 nan 4.320 nan 0.000 0.259 14 K C -2.275 174.314 176.600 -0.017 0.000 0.947 14 K CA -1.381 54.900 56.287 -0.010 0.000 0.819 14 K CB 3.185 35.684 32.500 -0.002 0.000 1.109 14 K HN 0.307 8.555 8.250 -0.003 0.000 0.429 15 I N 4.340 124.893 120.570 -0.028 0.000 2.692 15 I HA 0.323 nan 4.170 nan 0.000 0.293 15 I C -0.989 175.098 176.117 -0.050 0.000 1.200 15 I CA -1.101 60.175 61.300 -0.039 0.000 1.036 15 I CB 2.900 40.869 38.000 -0.052 0.000 1.258 15 I HN 0.738 8.825 8.210 -0.029 0.105 0.421 16 G N 8.088 116.857 108.800 -0.051 0.000 2.168 16 G HA2 -0.451 nan 3.960 nan 0.000 0.257 16 G HA3 -0.451 nan 3.960 nan 0.000 0.257 16 G C 0.003 174.881 174.900 -0.037 0.000 0.997 16 G CA 1.016 46.082 45.100 -0.056 0.000 0.708 16 G HN 1.056 9.320 8.290 -0.044 0.000 0.520 17 G N -3.783 105.001 108.800 -0.026 0.000 2.176 17 G HA2 -0.459 nan 3.960 nan 0.000 0.253 17 G HA3 -0.459 nan 3.960 nan 0.000 0.253 17 G C -0.152 174.736 174.900 -0.019 0.000 0.979 17 G CA -0.201 44.888 45.100 -0.018 0.000 0.641 17 G HN 0.143 8.372 8.290 -0.025 0.046 0.530 18 Q N -0.109 119.675 119.800 -0.026 0.000 2.257 18 Q HA 0.297 nan 4.340 nan 0.000 0.262 18 Q C -1.458 174.528 176.000 -0.023 0.000 0.997 18 Q CA -1.645 54.142 55.803 -0.026 0.000 0.873 18 Q CB 2.426 31.142 28.738 -0.036 0.000 1.312 18 Q HN -0.142 7.919 8.270 -0.032 0.190 0.450 19 L N 1.853 123.064 121.223 -0.019 0.000 2.317 19 L HA 0.682 nan 4.340 nan 0.000 0.281 19 L C -0.806 176.052 176.870 -0.019 0.000 1.024 19 L CA -0.699 54.132 54.840 -0.015 0.000 0.810 19 L CB 0.439 42.492 42.059 -0.010 0.000 1.240 19 L HN 0.156 8.375 8.230 -0.019 0.000 0.427 20 K N 2.325 122.714 120.400 -0.019 0.000 2.556 20 K HA 0.353 nan 4.320 nan 0.000 0.274 20 K C -2.071 174.519 176.600 -0.018 0.000 0.966 20 K CA -1.382 54.893 56.287 -0.021 0.000 0.865 20 K CB 4.652 37.135 32.500 -0.028 0.000 1.444 20 K HN 0.349 8.589 8.250 -0.017 0.000 0.433 21 E N -0.575 119.614 120.200 -0.017 0.000 2.207 21 E HA 0.776 nan 4.350 nan 0.000 0.270 21 E C -1.755 174.833 176.600 -0.020 0.000 0.927 21 E CA -1.247 55.143 56.400 -0.016 0.000 0.799 21 E CB 2.343 32.036 29.700 -0.012 0.000 1.172 21 E HN 0.203 8.552 8.360 -0.018 0.000 0.404 22 A N 0.824 123.631 122.820 -0.020 0.000 2.479 22 A HA 0.848 nan 4.320 nan 0.000 0.296 22 A C -2.565 175.006 177.584 -0.022 0.000 1.121 22 A CA -1.743 50.280 52.037 -0.023 0.000 0.743 22 A CB 3.579 22.563 19.000 -0.026 0.000 1.323 22 A HN 0.915 9.054 8.150 -0.019 0.000 0.415 23 L N -0.849 120.361 121.223 -0.023 0.000 2.334 23 L HA 0.770 nan 4.340 nan 0.000 0.277 23 L C -1.647 175.207 176.870 -0.026 0.000 1.075 23 L CA -1.659 53.167 54.840 -0.023 0.000 0.804 23 L CB 2.796 44.842 42.059 -0.022 0.000 1.174 23 L HN 0.619 8.726 8.230 -0.023 0.109 0.438 24 L N 4.841 126.047 121.223 -0.028 0.000 2.260 24 L HA 0.357 nan 4.340 nan 0.000 0.289 24 L C -1.178 175.675 176.870 -0.029 0.000 1.057 24 L CA -0.129 54.692 54.840 -0.031 0.000 0.811 24 L CB 0.044 42.082 42.059 -0.034 0.000 1.184 24 L HN 0.587 8.801 8.230 -0.026 0.000 0.429 25 D N 3.756 124.141 120.400 -0.026 0.000 2.505 25 D HA 0.269 nan 4.640 nan 0.000 0.250 25 D C 0.545 176.832 176.300 -0.021 0.000 1.164 25 D CA -1.132 52.853 54.000 -0.025 0.000 0.870 25 D CB 2.709 43.496 40.800 -0.022 0.000 1.160 25 D HN 0.262 8.618 8.370 -0.024 0.000 0.549 26 T N 0.954 115.493 114.554 -0.024 0.000 3.072 26 T HA 0.053 nan 4.350 nan 0.000 0.266 26 T C 0.656 175.347 174.700 -0.016 0.000 1.127 26 T CA 1.063 63.152 62.100 -0.017 0.000 1.107 26 T CB -0.339 68.519 68.868 -0.018 0.000 0.910 26 T HN 0.473 8.695 8.240 -0.029 0.000 0.513 27 G N 0.647 109.435 108.800 -0.019 0.000 3.126 27 G HA2 0.143 nan 3.960 nan 0.000 0.224 27 G HA3 0.143 nan 3.960 nan 0.000 0.224 27 G C -1.693 173.200 174.900 -0.011 0.000 1.142 27 G CA -0.460 44.630 45.100 -0.017 0.000 0.759 27 G HN -0.450 7.982 8.290 -0.022 -0.156 0.550 28 A N 0.381 123.195 122.820 -0.009 0.000 2.330 28 A HA 0.365 nan 4.320 nan 0.000 0.327 28 A C -1.130 176.454 177.584 -0.000 0.000 1.155 28 A CA -1.344 50.691 52.037 -0.004 0.000 0.803 28 A CB 1.784 20.781 19.000 -0.005 0.000 1.208 28 A HN -0.817 7.255 8.150 -0.010 0.072 0.477 29 D N 2.341 122.743 120.400 0.004 0.000 2.349 29 D HA -0.014 nan 4.640 nan 0.000 0.214 29 D C -0.460 175.846 176.300 0.010 0.000 1.063 29 D CA 0.750 54.754 54.000 0.007 0.000 0.847 29 D CB 1.036 41.842 40.800 0.009 0.000 0.933 29 D HN 0.616 8.989 8.370 0.006 0.000 0.513 30 D N -2.385 118.021 120.400 0.010 0.000 2.523 30 D HA 0.160 nan 4.640 nan 0.000 0.236 30 D C -1.213 175.092 176.300 0.009 0.000 1.094 30 D CA -0.983 53.025 54.000 0.014 0.000 0.942 30 D CB 3.549 44.362 40.800 0.021 0.000 1.447 30 D HN -0.625 7.697 8.370 0.008 0.053 0.479 31 T N 2.394 116.955 114.554 0.011 0.000 2.799 31 T HA 0.287 nan 4.350 nan 0.000 0.286 31 T C -1.223 173.479 174.700 0.004 0.000 0.973 31 T CA 0.034 62.136 62.100 0.003 0.000 1.035 31 T CB 0.816 69.685 68.868 0.003 0.000 0.932 31 T HN 0.404 8.655 8.240 0.019 0.000 0.469 32 V N 6.813 126.723 119.914 -0.006 0.000 2.525 32 V HA 0.743 nan 4.120 nan 0.000 0.299 32 V C -1.889 174.192 176.094 -0.022 0.000 1.034 32 V CA -0.601 61.694 62.300 -0.009 0.000 0.863 32 V CB 2.226 34.044 31.823 -0.007 0.000 0.999 32 V HN 0.715 8.792 8.190 -0.010 0.108 0.423 33 L N 6.760 127.964 121.223 -0.031 0.000 2.362 33 L HA 0.648 nan 4.340 nan 0.000 0.271 33 L C -0.751 176.088 176.870 -0.051 0.000 1.002 33 L CA -2.212 52.602 54.840 -0.044 0.000 0.818 33 L CB 3.720 45.745 42.059 -0.056 0.000 1.298 33 L HN 0.654 8.866 8.230 -0.029 0.000 0.420 34 E N 3.502 123.672 120.200 -0.050 0.000 2.455 34 E HA -0.243 nan 4.350 nan 0.000 0.259 34 E C -1.043 175.518 176.600 -0.066 0.000 1.245 34 E CA 1.310 57.678 56.400 -0.053 0.000 1.013 34 E CB 0.571 30.244 29.700 -0.045 0.000 0.978 34 E HN -0.021 8.652 8.360 -0.046 -0.341 0.479 35 E N -0.997 119.164 120.200 -0.065 0.000 2.366 35 E HA -0.088 nan 4.350 nan 0.000 0.266 35 E C -0.473 176.082 176.600 -0.075 0.000 1.015 35 E CA 1.085 57.440 56.400 -0.076 0.000 0.906 35 E CB 0.172 29.831 29.700 -0.068 0.000 0.979 35 E HN 0.212 8.538 8.360 -0.057 0.000 0.443 36 M N 0.040 119.582 119.600 -0.096 0.000 2.721 36 M HA 0.365 nan 4.480 nan 0.000 0.271 36 M C -1.281 174.953 176.300 -0.110 0.000 1.259 36 M CA -1.261 53.983 55.300 -0.094 0.000 0.835 36 M CB 3.604 36.141 32.600 -0.105 0.000 1.689 36 M HN -0.330 7.890 8.290 -0.116 0.000 0.470 37 S N 1.356 117.003 115.700 -0.089 0.000 2.409 37 S HA 0.090 nan 4.470 nan 0.000 0.308 37 S C -0.141 174.390 174.600 -0.115 0.000 1.080 37 S CA -0.432 57.723 58.200 -0.076 0.000 1.081 37 S CB -0.085 63.092 63.200 -0.039 0.000 1.009 37 S HN 0.226 8.491 8.310 -0.076 0.000 0.502 38 L N 7.296 128.410 121.223 -0.183 0.000 2.365 38 L HA 0.503 nan 4.340 nan 0.000 0.273 38 L C -1.782 175.022 176.870 -0.110 0.000 1.000 38 L CA -3.000 51.678 54.840 -0.271 0.000 0.819 38 L CB 2.096 43.730 42.059 -0.709 0.000 1.284 38 L HN -0.151 7.978 8.230 -0.169 0.000 0.418 39 P HA 0.266 nan 4.420 nan 0.000 0.282 39 P C -0.614 176.862 177.300 0.292 0.000 1.259 39 P CA -0.681 62.500 63.100 0.135 0.000 0.826 39 P CB 0.908 32.654 31.700 0.077 0.000 1.064 40 G N -1.296 107.699 108.800 0.324 0.000 2.347 40 G HA2 -0.174 nan 3.960 nan 0.000 0.341 40 G HA3 -0.174 nan 3.960 nan 0.000 0.341 40 G C -1.604 173.466 174.900 0.283 0.000 1.287 40 G CA -0.714 44.572 45.100 0.310 0.000 0.984 40 G HN -0.230 8.220 8.290 0.267 0.000 0.526 41 R N -0.968 119.605 120.500 0.122 0.000 2.700 41 R HA 0.517 nan 4.340 nan 0.000 0.253 41 R C -1.170 175.054 176.300 -0.126 0.000 1.091 41 R CA -1.388 54.686 56.100 -0.042 0.000 1.104 41 R CB 1.266 31.476 30.300 -0.149 0.000 1.202 41 R HN 0.263 8.598 8.270 0.108 0.000 0.532 42 W N -3.831 117.261 121.300 -0.347 0.000 3.146 42 W HA 0.340 nan 4.660 nan 0.000 0.319 42 W C -2.014 174.350 176.519 -0.258 0.000 1.258 42 W CA -0.962 56.093 57.345 -0.484 0.000 1.189 42 W CB 1.712 30.609 29.460 -0.938 0.000 1.412 42 W HN -0.104 7.538 8.180 -0.898 0.000 0.567 43 K N -1.050 119.456 120.400 0.177 0.000 2.207 43 K HA 0.499 nan 4.320 nan 0.000 0.255 43 K C -1.970 174.884 176.600 0.423 0.000 0.941 43 K CA -3.244 53.118 56.287 0.125 0.000 0.825 43 K CB -0.023 32.478 32.500 0.003 0.000 1.119 43 K HN 0.035 8.383 8.250 0.164 0.000 0.430 44 P HA -0.054 nan 4.420 nan 0.000 0.264 44 P C -1.534 175.876 177.300 0.183 0.000 1.183 44 P CA 0.442 63.749 63.100 0.345 0.000 0.763 44 P CB 0.155 31.985 31.700 0.217 0.000 0.807 45 K N 3.602 124.090 120.400 0.146 0.000 2.556 45 K HA 0.281 nan 4.320 nan 0.000 0.274 45 K C -2.541 174.120 176.600 0.101 0.000 0.966 45 K CA -0.690 55.659 56.287 0.104 0.000 0.865 45 K CB 3.506 36.059 32.500 0.088 0.000 1.444 45 K HN 0.386 8.722 8.250 0.143 0.000 0.433 46 M N 4.289 123.953 119.600 0.107 0.000 2.326 46 M HA 0.763 nan 4.480 nan 0.000 0.306 46 M C -1.874 174.507 176.300 0.135 0.000 1.054 46 M CA -0.917 54.477 55.300 0.157 0.000 0.922 46 M CB 2.311 35.014 32.600 0.173 0.000 1.632 46 M HN -0.066 8.277 8.290 0.089 0.000 0.436 47 I N 0.143 120.803 120.570 0.150 0.000 2.802 47 I HA 0.569 nan 4.170 nan 0.000 0.298 47 I C -2.874 173.329 176.117 0.143 0.000 1.176 47 I CA -1.848 59.517 61.300 0.109 0.000 1.025 47 I CB 4.161 42.201 38.000 0.066 0.000 1.243 47 I HN 1.006 9.212 8.210 0.170 0.106 0.424 48 G N 1.526 110.393 108.800 0.112 0.000 2.448 48 G HA2 0.736 nan 3.960 nan 0.000 0.324 48 G HA3 0.736 nan 3.960 nan 0.000 0.324 48 G C -1.254 173.690 174.900 0.073 0.000 1.203 48 G CA -1.146 44.031 45.100 0.128 0.000 0.954 48 G HN 0.188 8.524 8.290 0.076 0.000 0.480 49 G N 0.456 109.298 108.800 0.071 0.000 3.183 49 G HA2 0.472 nan 3.960 nan 0.000 0.247 49 G HA3 0.472 nan 3.960 nan 0.000 0.247 49 G C -1.007 173.916 174.900 0.039 0.000 1.211 49 G CA -1.084 44.040 45.100 0.040 0.000 0.835 49 G HN 0.363 8.598 8.290 0.095 0.112 0.604 50 I N 1.158 121.741 120.570 0.022 0.000 2.692 50 I HA -0.077 nan 4.170 nan 0.000 0.284 50 I C 1.425 177.556 176.117 0.022 0.000 1.159 50 I CA 0.763 62.074 61.300 0.018 0.000 1.423 50 I CB 0.137 38.141 38.000 0.005 0.000 1.380 50 I HN 0.165 8.383 8.210 0.015 0.000 0.580 51 G N 6.170 114.986 108.800 0.027 0.000 2.498 51 G HA2 -0.275 nan 3.960 nan 0.000 0.229 51 G HA3 -0.275 nan 3.960 nan 0.000 0.229 51 G C -0.598 174.337 174.900 0.058 0.000 1.156 51 G CA -0.274 44.842 45.100 0.026 0.000 0.680 51 G HN 0.591 8.898 8.290 0.027 0.000 0.512 52 G N -0.384 108.471 108.800 0.092 0.000 2.240 52 G HA2 -0.116 nan 3.960 nan 0.000 0.199 52 G HA3 -0.116 nan 3.960 nan 0.000 0.199 52 G C -3.004 172.052 174.900 0.261 0.000 1.342 52 G CA -0.445 44.783 45.100 0.214 0.000 1.145 52 G HN -0.680 7.467 8.290 0.071 0.186 0.477 53 F N -0.719 119.230 119.950 -0.002 0.000 2.532 53 F HA 0.994 nan 4.527 nan 0.000 0.321 53 F C -0.907 174.892 175.800 -0.001 0.000 1.089 53 F CA -3.830 54.169 58.000 -0.001 0.000 0.926 53 F CB 2.040 41.042 39.000 0.002 0.000 1.168 53 F HN -0.303 8.113 8.300 0.193 0.000 0.459 54 I N -3.436 117.109 120.570 -0.042 0.000 2.648 54 I HA 0.588 nan 4.170 nan 0.000 0.304 54 I C -1.846 174.269 176.117 -0.003 0.000 1.009 54 I CA -1.764 59.466 61.300 -0.118 0.000 1.114 54 I CB 3.461 41.417 38.000 -0.073 0.000 1.293 54 I HN 1.055 9.321 8.210 0.094 0.000 0.449 55 K N 2.159 122.541 120.400 -0.030 0.000 2.206 55 K HA 0.736 nan 4.320 nan 0.000 0.264 55 K C -0.986 175.608 176.600 -0.009 0.000 0.967 55 K CA -0.805 55.502 56.287 0.033 0.000 0.844 55 K CB 1.266 33.794 32.500 0.046 0.000 1.099 55 K HN 0.009 8.211 8.250 -0.080 0.000 0.441 56 V N -0.089 119.825 119.914 -0.000 0.000 3.046 56 V HA 0.827 nan 4.120 nan 0.000 0.316 56 V C -1.539 174.507 176.094 -0.080 0.000 1.104 56 V CA -3.409 58.862 62.300 -0.049 0.000 1.006 56 V CB 3.124 34.938 31.823 -0.015 0.000 1.058 56 V HN 1.083 9.179 8.190 0.038 0.117 0.440 57 R N -1.401 118.972 120.500 -0.212 0.000 2.428 57 R HA 0.561 nan 4.340 nan 0.000 0.294 57 R C -1.617 174.649 176.300 -0.056 0.000 1.000 57 R CA -1.560 54.332 56.100 -0.346 0.000 0.960 57 R CB 1.742 31.400 30.300 -1.070 0.000 1.076 57 R HN 0.701 8.749 8.270 -0.193 0.106 0.475 58 Q N 2.512 122.347 119.800 0.059 0.000 2.316 58 Q HA 0.612 nan 4.340 nan 0.000 0.264 58 Q C -1.547 174.452 176.000 -0.002 0.000 0.987 58 Q CA -1.044 54.812 55.803 0.088 0.000 0.852 58 Q CB 3.238 32.036 28.738 0.100 0.000 1.287 58 Q HN 0.592 8.887 8.270 0.232 0.114 0.448 59 Y N 5.397 125.758 120.300 0.101 0.000 2.509 59 Y HA 0.346 nan 4.550 nan 0.000 0.341 59 Y C -1.488 174.453 175.900 0.068 0.000 1.038 59 Y CA -1.113 57.050 58.100 0.104 0.000 1.089 59 Y CB 3.164 41.663 38.460 0.065 0.000 1.241 59 Y HN 0.679 9.167 8.280 0.346 0.000 0.468 60 D N -0.270 120.263 120.400 0.222 0.000 2.547 60 D HA 0.235 nan 4.640 nan 0.000 0.231 60 D C -0.750 175.623 176.300 0.122 0.000 1.099 60 D CA -1.246 52.832 54.000 0.130 0.000 0.901 60 D CB 2.830 43.681 40.800 0.086 0.000 1.478 60 D HN 0.103 8.625 8.370 0.254 0.000 0.471 61 Q N -1.718 118.132 119.800 0.084 0.000 2.453 61 Q HA -0.368 nan 4.340 nan 0.000 0.294 61 Q C -0.668 175.373 176.000 0.068 0.000 1.295 61 Q CA 1.120 56.963 55.803 0.067 0.000 0.853 61 Q CB -0.862 27.911 28.738 0.058 0.000 1.193 61 Q HN 0.458 8.771 8.270 0.072 0.000 0.461 62 I N -1.348 119.261 120.570 0.066 0.000 2.353 62 I HA 0.045 nan 4.170 nan 0.000 0.293 62 I C -0.553 175.578 176.117 0.024 0.000 0.992 62 I CA -2.599 58.727 61.300 0.043 0.000 1.268 62 I CB 0.701 38.721 38.000 0.034 0.000 1.387 62 I HN -0.219 7.927 8.210 0.069 0.105 0.478 63 L N 8.064 129.295 121.223 0.015 0.000 2.313 63 L HA 0.381 nan 4.340 nan 0.000 0.282 63 L C -1.578 175.294 176.870 0.003 0.000 1.092 63 L CA -0.016 54.831 54.840 0.012 0.000 0.831 63 L CB 0.481 42.547 42.059 0.012 0.000 1.159 63 L HN 0.246 8.483 8.230 0.011 0.000 0.442 64 I N 5.550 126.124 120.570 0.007 0.000 2.530 64 I HA 0.464 nan 4.170 nan 0.000 0.297 64 I C -1.461 174.663 176.117 0.012 0.000 1.011 64 I CA -2.104 59.196 61.300 0.000 0.000 1.107 64 I CB 1.763 39.760 38.000 -0.004 0.000 1.285 64 I HN 1.005 9.109 8.210 0.013 0.114 0.436 65 E N 4.793 125.001 120.200 0.013 0.000 2.158 65 E HA 0.757 nan 4.350 nan 0.000 0.271 65 E C -1.289 175.324 176.600 0.021 0.000 0.911 65 E CA -0.745 55.673 56.400 0.030 0.000 0.767 65 E CB 2.152 31.872 29.700 0.033 0.000 1.120 65 E HN -0.167 8.196 8.360 0.004 0.000 0.405 69 H N -0.897 118.174 119.070 0.003 0.000 3.083 69 H HA 0.205 nan 4.556 nan 0.000 0.339 69 H C -1.568 173.762 175.328 0.003 0.000 1.020 69 H CA -0.944 55.106 56.048 0.004 0.000 1.360 69 H CB 2.615 32.380 29.762 0.005 0.000 1.811 69 H HN -0.270 8.177 8.280 0.278 0.000 0.493 70 K N 3.063 123.531 120.400 0.112 0.000 2.087 70 K HA 0.774 nan 4.320 nan 0.000 0.255 70 K C -1.368 175.266 176.600 0.057 0.000 0.988 70 K CA -0.893 55.433 56.287 0.065 0.000 0.915 70 K CB 1.583 34.108 32.500 0.042 0.000 1.043 70 K HN 0.250 8.559 8.250 0.098 0.000 0.457 71 A N 1.425 124.268 122.820 0.038 0.000 2.572 71 A HA 0.644 nan 4.320 nan 0.000 0.295 71 A C -2.378 175.221 177.584 0.025 0.000 1.072 71 A CA -0.817 51.238 52.037 0.030 0.000 0.691 71 A CB 3.769 22.781 19.000 0.021 0.000 1.291 71 A HN 1.143 9.218 8.150 0.031 0.094 0.404 72 I N -0.246 120.339 120.570 0.025 0.000 2.498 72 I HA 0.629 nan 4.170 nan 0.000 0.290 72 I C -0.751 175.384 176.117 0.029 0.000 1.032 72 I CA -1.293 60.023 61.300 0.027 0.000 1.073 72 I CB 2.549 40.566 38.000 0.028 0.000 1.251 72 I HN -0.218 8.243 8.210 0.026 -0.236 0.426 73 G N 4.846 113.667 108.800 0.035 0.000 2.430 73 G HA2 0.004 nan 3.960 nan 0.000 0.300 73 G HA3 0.004 nan 3.960 nan 0.000 0.300 73 G C -2.631 172.301 174.900 0.053 0.000 1.330 73 G CA 0.489 45.613 45.100 0.039 0.000 0.813 73 G HN -0.111 8.201 8.290 0.037 0.000 0.487 74 T N 1.509 116.096 114.554 0.056 0.000 2.851 74 T HA 0.171 nan 4.350 nan 0.000 0.298 74 T C -0.900 173.842 174.700 0.069 0.000 0.977 74 T CA 1.228 63.373 62.100 0.075 0.000 1.126 74 T CB 0.111 69.019 68.868 0.066 0.000 0.916 74 T HN -0.130 8.137 8.240 0.046 0.000 0.529 75 V N 6.928 126.901 119.914 0.098 0.000 2.487 75 V HA 0.599 nan 4.120 nan 0.000 0.298 75 V C -1.528 174.638 176.094 0.120 0.000 1.028 75 V CA -0.733 61.612 62.300 0.074 0.000 0.860 75 V CB 2.499 34.341 31.823 0.032 0.000 0.991 75 V HN 0.645 8.812 8.190 0.148 0.111 0.427 76 L N 7.019 128.287 121.223 0.075 0.000 2.309 76 L HA 0.768 nan 4.340 nan 0.000 0.282 76 L C -1.444 175.447 176.870 0.035 0.000 1.036 76 L CA -0.805 54.079 54.840 0.075 0.000 0.806 76 L CB 1.547 43.630 42.059 0.041 0.000 1.220 76 L HN 0.027 8.282 8.230 0.043 0.000 0.429 77 V N 1.361 121.289 119.914 0.024 0.000 2.588 77 V HA 0.797 nan 4.120 nan 0.000 0.304 77 V C -1.220 174.828 176.094 -0.077 0.000 1.042 77 V CA -1.674 60.603 62.300 -0.040 0.000 0.877 77 V CB 2.609 34.389 31.823 -0.072 0.000 0.996 77 V HN 0.791 8.900 8.190 0.044 0.108 0.425 78 G N 2.585 111.340 108.800 -0.075 0.000 2.342 78 G HA2 0.364 nan 3.960 nan 0.000 0.297 78 G HA3 0.364 nan 3.960 nan 0.000 0.297 78 G C -3.854 171.006 174.900 -0.066 0.000 1.313 78 G CA 0.329 45.380 45.100 -0.081 0.000 0.830 78 G HN 0.423 8.673 8.290 -0.066 0.000 0.506 79 P HA 0.092 nan 4.420 nan 0.000 0.270 79 P C -1.601 175.669 177.300 -0.051 0.000 1.242 79 P CA -0.092 62.972 63.100 -0.060 0.000 0.768 79 P CB -0.042 31.617 31.700 -0.068 0.000 0.820 80 T N 3.771 118.298 114.554 -0.045 0.000 2.853 80 T HA 0.340 nan 4.350 nan 0.000 0.311 80 T C -2.110 172.569 174.700 -0.035 0.000 1.307 80 T CA -2.748 59.330 62.100 -0.037 0.000 1.019 80 T CB 1.990 70.839 68.868 -0.032 0.000 1.264 80 T HN -0.290 7.923 8.240 -0.045 0.000 0.497 81 P HA 0.268 nan 4.420 nan 0.000 0.245 81 P C -1.610 175.675 177.300 -0.025 0.000 1.203 81 P CA 0.328 63.411 63.100 -0.027 0.000 0.792 81 P CB 0.626 32.311 31.700 -0.025 0.000 0.997 82 V N 0.550 120.449 119.914 -0.025 0.000 2.735 82 V HA 0.159 nan 4.120 nan 0.000 0.310 82 V C -1.707 174.372 176.094 -0.025 0.000 1.061 82 V CA -1.223 61.063 62.300 -0.023 0.000 0.913 82 V CB 3.615 35.425 31.823 -0.021 0.000 1.005 82 V HN -0.499 7.636 8.190 -0.026 0.039 0.428 83 N N 4.064 122.749 118.700 -0.026 0.000 2.458 83 N HA 0.345 nan 4.740 nan 0.000 0.270 83 N C -1.250 174.245 175.510 -0.024 0.000 1.102 83 N CA 0.492 53.525 53.050 -0.028 0.000 0.967 83 N CB 0.820 39.289 38.487 -0.030 0.000 1.078 83 N HN 0.350 8.715 8.380 -0.025 0.000 0.471 84 I N 4.803 125.360 120.570 -0.022 0.000 2.378 84 I HA 0.467 nan 4.170 nan 0.000 0.291 84 I C -0.885 175.221 176.117 -0.019 0.000 0.992 84 I CA -0.652 60.636 61.300 -0.020 0.000 1.154 84 I CB 2.393 40.383 38.000 -0.016 0.000 1.315 84 I HN 0.968 9.043 8.210 -0.022 0.122 0.448 85 I N 7.505 128.063 120.570 -0.021 0.000 2.325 85 I HA 0.381 nan 4.170 nan 0.000 0.291 85 I C -0.859 175.248 176.117 -0.017 0.000 1.019 85 I CA -2.286 59.002 61.300 -0.021 0.000 1.302 85 I CB -1.533 36.450 38.000 -0.029 0.000 1.401 85 I HN 0.904 9.100 8.210 -0.023 0.000 0.485 86 G N 4.362 113.156 108.800 -0.011 0.000 2.932 86 G HA2 0.641 nan 3.960 nan 0.000 0.283 86 G HA3 0.641 nan 3.960 nan 0.000 0.283 86 G C 0.255 175.152 174.900 -0.005 0.000 1.336 86 G CA -1.549 43.547 45.100 -0.008 0.000 1.056 86 G HN -0.015 8.270 8.290 -0.008 0.000 0.522 87 R N -0.042 120.457 120.500 -0.002 0.000 2.211 87 R HA -0.500 nan 4.340 nan 0.000 0.240 87 R C 2.151 178.453 176.300 0.003 0.000 1.144 87 R CA 4.100 60.200 56.100 0.000 0.000 0.992 87 R CB -0.176 30.126 30.300 0.003 0.000 0.869 87 R HN 0.731 8.893 8.270 -0.002 0.108 0.462 88 N N -1.042 117.662 118.700 0.006 0.000 2.331 88 N HA -0.214 nan 4.740 nan 0.000 0.180 88 N C 0.842 176.357 175.510 0.008 0.000 1.019 88 N CA 2.431 55.487 53.050 0.010 0.000 0.881 88 N CB -1.174 37.322 38.487 0.015 0.000 0.972 88 N HN -0.355 7.984 8.380 0.006 0.045 0.435 89 L N -2.235 118.989 121.223 0.003 0.000 2.307 89 L HA 0.043 nan 4.340 nan 0.000 0.211 89 L C 1.504 178.369 176.870 -0.008 0.000 1.099 89 L CA 1.632 56.471 54.840 -0.001 0.000 0.816 89 L CB 0.300 42.355 42.059 -0.006 0.000 0.952 89 L HN -0.540 7.691 8.230 0.001 0.000 0.455 90 L N -0.195 121.021 121.223 -0.011 0.000 2.156 90 L HA -0.284 nan 4.340 nan 0.000 0.208 90 L C 1.688 178.552 176.870 -0.009 0.000 1.095 90 L CA 3.150 57.979 54.840 -0.019 0.000 0.770 90 L CB -0.680 41.369 42.059 -0.017 0.000 0.914 90 L HN -0.485 7.625 8.230 -0.008 0.115 0.439 91 T N 0.594 115.148 114.554 0.001 0.000 2.833 91 T HA -0.278 nan 4.350 nan 0.000 0.269 91 T C 1.552 176.259 174.700 0.013 0.000 1.054 91 T CA 3.647 65.751 62.100 0.008 0.000 1.135 91 T CB -0.320 68.554 68.868 0.009 0.000 0.869 91 T HN -0.377 7.863 8.240 0.001 0.000 0.466 92 Q N -1.313 118.494 119.800 0.012 0.000 2.212 92 Q HA -0.035 nan 4.340 nan 0.000 0.199 92 Q C 1.641 177.659 176.000 0.030 0.000 0.950 92 Q CA 2.007 57.822 55.803 0.021 0.000 0.863 92 Q CB 1.002 29.753 28.738 0.021 0.000 0.944 92 Q HN -0.265 7.895 8.270 0.006 0.114 0.465 93 I N -7.798 112.781 120.570 0.014 0.000 3.735 93 I HA 0.200 nan 4.170 nan 0.000 0.310 93 I C 0.098 176.242 176.117 0.046 0.000 1.270 93 I CA -0.069 61.249 61.300 0.030 0.000 1.207 93 I CB 0.165 38.116 38.000 -0.082 0.000 1.013 93 I HN -0.401 7.807 8.210 -0.004 0.000 0.452 94 G N -0.638 108.181 108.800 0.031 0.000 2.198 94 G HA2 -0.430 nan 3.960 nan 0.000 0.260 94 G HA3 -0.430 nan 3.960 nan 0.000 0.260 94 G C -0.238 174.674 174.900 0.021 0.000 1.025 94 G CA 0.051 45.170 45.100 0.031 0.000 0.769 94 G HN -0.274 7.819 8.290 0.023 0.211 0.507 95 A N -1.241 121.580 122.820 0.001 0.000 2.483 95 A HA -0.046 nan 4.320 nan 0.000 0.238 95 A C -0.187 177.404 177.584 0.012 0.000 1.070 95 A CA 1.113 53.149 52.037 -0.000 0.000 0.770 95 A CB 0.751 19.742 19.000 -0.016 0.000 1.008 95 A HN -0.206 7.939 8.150 -0.008 0.000 0.497 96 T N -0.243 114.321 114.554 0.018 0.000 2.906 96 T HA 0.175 nan 4.350 nan 0.000 0.295 96 T C -1.412 173.310 174.700 0.037 0.000 1.075 96 T CA -1.016 61.099 62.100 0.026 0.000 1.005 96 T CB 1.854 70.737 68.868 0.024 0.000 1.136 96 T HN 0.058 8.310 8.240 0.019 0.000 0.498 97 L N 2.391 123.648 121.223 0.056 0.000 2.362 97 L HA 0.526 nan 4.340 nan 0.000 0.275 97 L C -1.367 175.581 176.870 0.130 0.000 0.998 97 L CA -0.144 54.745 54.840 0.083 0.000 0.820 97 L CB 2.000 44.102 42.059 0.071 0.000 1.270 97 L HN 0.141 8.405 8.230 0.057 0.000 0.415 98 N N 3.992 122.776 118.700 0.140 0.000 2.229 98 N HA 0.379 nan 4.740 nan 0.000 0.298 98 N C -1.769 173.883 175.510 0.237 0.000 1.114 98 N CA -0.373 52.750 53.050 0.122 0.000 0.776 98 N CB 1.837 40.344 38.487 0.032 0.000 1.501 98 N HN 0.280 8.730 8.380 0.118 0.000 0.474 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 99 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 99 F HN 0.000 8.197 8.300 -0.171 0.000 0.574