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 1a94_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWEPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 3.134 122.946 119.800 0.020 0.000 2.348 2 Q HA 0.354 nan 4.340 nan 0.000 0.265 2 Q C -0.754 175.261 176.000 0.024 0.000 0.998 2 Q CA -0.243 55.569 55.803 0.017 0.000 0.831 2 Q CB 1.100 29.851 28.738 0.022 0.000 1.251 2 Q HN 0.196 8.482 8.270 0.028 0.000 0.456 3 I N 5.851 126.429 120.570 0.014 0.000 2.321 3 I HA 0.151 nan 4.170 nan 0.000 0.291 3 I C -0.074 176.046 176.117 0.005 0.000 0.998 3 I CA -0.391 60.919 61.300 0.017 0.000 1.227 3 I CB 0.383 38.385 38.000 0.005 0.000 1.368 3 I HN 0.149 8.361 8.210 0.003 0.000 0.466 4 T N 4.096 118.664 114.554 0.024 0.000 2.824 4 T HA 0.243 nan 4.350 nan 0.000 0.277 4 T C 0.081 174.715 174.700 -0.109 0.000 0.975 4 T CA -1.233 60.846 62.100 -0.035 0.000 0.966 4 T CB 1.091 70.005 68.868 0.077 0.000 1.054 4 T HN 0.128 8.404 8.240 0.060 0.000 0.533 5 L N -1.333 119.701 121.223 -0.315 0.000 3.110 5 L HA 0.373 nan 4.340 nan 0.000 0.266 5 L C 0.110 176.806 176.870 -0.291 0.000 1.257 5 L CA 0.112 54.790 54.840 -0.270 0.000 1.038 5 L CB -0.477 41.429 42.059 -0.255 0.000 1.395 5 L HN 0.468 8.394 8.230 -0.506 0.000 0.566 6 W N -0.382 120.916 121.300 -0.003 0.000 2.519 6 W HA -0.178 nan 4.660 nan 0.000 0.266 6 W C 0.331 176.847 176.519 -0.005 0.000 1.253 6 W CA 1.026 58.368 57.345 -0.005 0.000 1.274 6 W CB 0.134 29.593 29.460 -0.003 0.000 1.114 6 W HN -0.170 7.925 8.180 -0.143 0.000 0.596 7 K N -2.095 118.402 120.400 0.161 0.000 2.340 7 K HA 0.210 nan 4.320 nan 0.000 0.244 7 K C -0.738 175.885 176.600 0.039 0.000 0.973 7 K CA -1.401 54.944 56.287 0.097 0.000 0.828 7 K CB 1.708 34.267 32.500 0.098 0.000 1.226 7 K HN -0.498 7.809 8.250 0.137 0.026 0.437 8 R N 2.144 122.659 120.500 0.024 0.000 2.538 8 R HA 0.011 nan 4.340 nan 0.000 0.282 8 R C -1.120 175.184 176.300 0.006 0.000 1.009 8 R CA -0.899 55.204 56.100 0.005 0.000 1.063 8 R CB -0.142 30.161 30.300 0.005 0.000 0.945 8 R HN 0.314 8.603 8.270 0.032 0.000 0.414 9 P HA 0.039 nan 4.420 nan 0.000 0.244 9 P C -1.930 175.370 177.300 0.001 0.000 1.769 9 P CA -0.539 62.560 63.100 -0.002 0.000 1.102 9 P CB -0.460 31.232 31.700 -0.013 0.000 1.937 10 L N 3.661 124.888 121.223 0.007 0.000 2.326 10 L HA 0.520 nan 4.340 nan 0.000 0.278 10 L C -0.880 175.997 176.870 0.011 0.000 1.092 10 L CA -0.363 54.482 54.840 0.007 0.000 0.810 10 L CB 0.600 42.664 42.059 0.008 0.000 1.153 10 L HN -0.448 7.754 8.230 0.012 0.035 0.439 11 V N 5.169 125.089 119.914 0.010 0.000 3.130 11 V HA 0.413 nan 4.120 nan 0.000 0.310 11 V C -1.673 174.430 176.094 0.014 0.000 1.158 11 V CA -1.666 60.644 62.300 0.016 0.000 1.029 11 V CB 5.315 37.149 31.823 0.017 0.000 1.057 11 V HN 0.825 8.920 8.190 0.007 0.099 0.436 12 T N 4.180 118.745 114.554 0.018 0.000 2.744 12 T HA 0.681 nan 4.350 nan 0.000 0.291 12 T C -0.902 173.807 174.700 0.015 0.000 0.957 12 T CA -1.031 61.077 62.100 0.013 0.000 1.002 12 T CB -0.776 68.099 68.868 0.011 0.000 0.919 12 T HN -0.001 8.253 8.240 0.024 0.000 0.468 13 I N -1.310 119.265 120.570 0.008 0.000 2.648 13 I HA 0.950 nan 4.170 nan 0.000 0.304 13 I C -2.259 173.857 176.117 -0.000 0.000 1.009 13 I CA -2.543 58.762 61.300 0.007 0.000 1.114 13 I CB 2.881 40.883 38.000 0.002 0.000 1.293 13 I HN 0.684 8.896 8.210 0.003 0.000 0.449 14 K N 3.975 124.374 120.400 -0.001 0.000 2.521 14 K HA 0.617 nan 4.320 nan 0.000 0.248 14 K C -2.041 174.552 176.600 -0.011 0.000 0.978 14 K CA -0.983 55.300 56.287 -0.007 0.000 0.947 14 K CB 2.091 34.589 32.500 -0.004 0.000 1.165 14 K HN 0.139 8.391 8.250 0.004 0.000 0.445 15 I N 5.155 125.712 120.570 -0.021 0.000 2.474 15 I HA 0.409 nan 4.170 nan 0.000 0.294 15 I C -0.575 175.519 176.117 -0.039 0.000 1.005 15 I CA -1.977 59.304 61.300 -0.031 0.000 1.113 15 I CB 2.714 40.687 38.000 -0.045 0.000 1.289 15 I HN 0.785 8.982 8.210 -0.022 0.000 0.436 16 G N 8.434 117.210 108.800 -0.040 0.000 2.258 16 G HA2 -0.455 nan 3.960 nan 0.000 0.274 16 G HA3 -0.455 nan 3.960 nan 0.000 0.274 16 G C 0.182 175.067 174.900 -0.024 0.000 1.021 16 G CA 1.059 46.136 45.100 -0.038 0.000 0.798 16 G HN 1.046 9.314 8.290 -0.036 0.000 0.507 17 G N -2.972 105.817 108.800 -0.017 0.000 2.179 17 G HA2 -0.512 nan 3.960 nan 0.000 0.260 17 G HA3 -0.512 nan 3.960 nan 0.000 0.260 17 G C -0.699 174.193 174.900 -0.014 0.000 0.977 17 G CA -0.043 45.050 45.100 -0.012 0.000 0.641 17 G HN 0.196 8.448 8.290 -0.016 0.028 0.533 18 Q N 0.077 119.865 119.800 -0.019 0.000 2.312 18 Q HA 0.256 nan 4.340 nan 0.000 0.263 18 Q C -1.435 174.554 176.000 -0.018 0.000 0.995 18 Q CA -1.562 54.230 55.803 -0.019 0.000 0.853 18 Q CB 2.310 31.033 28.738 -0.025 0.000 1.300 18 Q HN 0.012 8.047 8.270 -0.024 0.220 0.448 19 L N 4.105 125.320 121.223 -0.014 0.000 2.326 19 L HA 0.472 nan 4.340 nan 0.000 0.278 19 L C -0.091 176.771 176.870 -0.013 0.000 1.092 19 L CA -0.318 54.515 54.840 -0.011 0.000 0.810 19 L CB 0.876 42.931 42.059 -0.007 0.000 1.153 19 L HN 0.340 8.562 8.230 -0.012 0.000 0.439 20 K N 1.409 121.802 120.400 -0.012 0.000 2.469 20 K HA 0.423 nan 4.320 nan 0.000 0.268 20 K C -2.169 174.426 176.600 -0.008 0.000 1.027 20 K CA -2.070 54.209 56.287 -0.013 0.000 0.893 20 K CB 4.579 37.068 32.500 -0.020 0.000 1.460 20 K HN 0.919 9.056 8.250 -0.009 0.107 0.449 21 E N -0.835 119.360 120.200 -0.008 0.000 2.179 21 E HA 0.643 nan 4.350 nan 0.000 0.275 21 E C -1.709 174.887 176.600 -0.006 0.000 0.945 21 E CA -1.040 55.357 56.400 -0.004 0.000 0.792 21 E CB 2.601 32.299 29.700 -0.003 0.000 1.125 21 E HN 0.289 8.643 8.360 -0.011 0.000 0.397 22 A N 2.505 125.323 122.820 -0.003 0.000 2.587 22 A HA 0.695 nan 4.320 nan 0.000 0.293 22 A C -2.807 174.775 177.584 -0.004 0.000 1.087 22 A CA -1.260 50.774 52.037 -0.005 0.000 0.692 22 A CB 3.852 22.849 19.000 -0.006 0.000 1.291 22 A HN 0.784 8.934 8.150 0.000 0.000 0.407 23 L N -0.237 120.982 121.223 -0.007 0.000 2.282 23 L HA 0.720 nan 4.340 nan 0.000 0.288 23 L C -1.791 175.073 176.870 -0.010 0.000 1.033 23 L CA -1.485 53.350 54.840 -0.008 0.000 0.807 23 L CB 2.870 44.922 42.059 -0.011 0.000 1.209 23 L HN 0.195 8.420 8.230 -0.009 0.000 0.423 24 L N 7.291 128.508 121.223 -0.011 0.000 2.385 24 L HA 0.226 nan 4.340 nan 0.000 0.281 24 L C -0.913 175.947 176.870 -0.017 0.000 1.106 24 L CA -0.285 54.547 54.840 -0.014 0.000 0.856 24 L CB -1.200 40.849 42.059 -0.016 0.000 1.186 24 L HN 0.198 8.423 8.230 -0.010 0.000 0.453 25 D N 5.702 126.092 120.400 -0.017 0.000 2.471 25 D HA 0.234 nan 4.640 nan 0.000 0.245 25 D C 0.611 176.900 176.300 -0.017 0.000 1.116 25 D CA -1.074 52.914 54.000 -0.019 0.000 0.853 25 D CB 2.509 43.298 40.800 -0.019 0.000 1.123 25 D HN 0.207 8.568 8.370 -0.014 0.000 0.540 26 T N 0.818 115.362 114.554 -0.018 0.000 3.055 26 T HA 0.058 nan 4.350 nan 0.000 0.265 26 T C 0.888 175.580 174.700 -0.014 0.000 1.111 26 T CA 1.167 63.259 62.100 -0.014 0.000 1.118 26 T CB -0.245 68.617 68.868 -0.011 0.000 0.909 26 T HN 0.486 8.713 8.240 -0.021 0.000 0.501 27 G N 1.397 110.186 108.800 -0.019 0.000 3.233 27 G HA2 0.115 nan 3.960 nan 0.000 0.227 27 G HA3 0.115 nan 3.960 nan 0.000 0.227 27 G C -1.787 173.100 174.900 -0.022 0.000 1.175 27 G CA -0.595 44.493 45.100 -0.021 0.000 0.781 27 G HN -0.327 8.140 8.290 -0.022 -0.190 0.542 28 A N 0.323 123.132 122.820 -0.018 0.000 2.318 28 A HA 0.368 nan 4.320 nan 0.000 0.317 28 A C -0.853 176.726 177.584 -0.009 0.000 1.159 28 A CA -1.386 50.642 52.037 -0.016 0.000 0.799 28 A CB 1.833 20.823 19.000 -0.016 0.000 1.194 28 A HN -0.869 7.199 8.150 -0.015 0.073 0.479 29 D N 2.847 123.244 120.400 -0.005 0.000 2.234 29 D HA -0.162 nan 4.640 nan 0.000 0.205 29 D C -0.302 176.002 176.300 0.008 0.000 0.962 29 D CA 2.087 56.089 54.000 0.002 0.000 0.855 29 D CB 0.363 41.167 40.800 0.007 0.000 0.951 29 D HN 0.565 8.930 8.370 -0.009 0.000 0.500 30 D N -3.024 117.381 120.400 0.008 0.000 2.497 30 D HA 0.171 nan 4.640 nan 0.000 0.243 30 D C -0.880 175.426 176.300 0.010 0.000 1.039 30 D CA -1.005 53.004 54.000 0.015 0.000 1.052 30 D CB 2.848 43.662 40.800 0.023 0.000 1.344 30 D HN -0.556 7.776 8.370 0.003 0.040 0.553 31 T N 1.350 115.914 114.554 0.016 0.000 2.758 31 T HA 0.196 nan 4.350 nan 0.000 0.285 31 T C -1.849 172.858 174.700 0.013 0.000 0.981 31 T CA -0.040 62.066 62.100 0.011 0.000 0.965 31 T CB 0.937 69.813 68.868 0.013 0.000 0.927 31 T HN 0.339 8.594 8.240 0.024 0.000 0.448 32 V N 8.461 128.377 119.914 0.003 0.000 2.409 32 V HA 0.810 nan 4.120 nan 0.000 0.290 32 V C -2.216 173.870 176.094 -0.013 0.000 1.017 32 V CA -1.570 60.730 62.300 -0.000 0.000 0.841 32 V CB 2.292 34.115 31.823 0.000 0.000 1.003 32 V HN 0.106 8.294 8.190 -0.002 0.000 0.426 33 I N 9.016 129.574 120.570 -0.021 0.000 2.412 33 I HA 0.645 nan 4.170 nan 0.000 0.296 33 I C -0.666 175.425 176.117 -0.043 0.000 0.987 33 I CA -2.962 58.317 61.300 -0.035 0.000 1.180 33 I CB 1.390 39.360 38.000 -0.051 0.000 1.340 33 I HN 1.061 9.261 8.210 -0.017 0.000 0.455 34 E N 6.658 126.834 120.200 -0.040 0.000 2.492 34 E HA -0.245 nan 4.350 nan 0.000 0.266 34 E C -0.780 175.786 176.600 -0.057 0.000 1.047 34 E CA 0.155 56.531 56.400 -0.041 0.000 0.968 34 E CB 0.319 29.998 29.700 -0.035 0.000 0.960 34 E HN 0.621 9.394 8.360 -0.035 -0.434 0.452 35 E N 1.918 122.084 120.200 -0.057 0.000 2.708 35 E HA -0.301 nan 4.350 nan 0.000 0.260 35 E C -1.568 174.987 176.600 -0.076 0.000 0.937 35 E CA 1.873 58.230 56.400 -0.072 0.000 0.953 35 E CB 0.104 29.768 29.700 -0.059 0.000 0.915 35 E HN 0.171 8.503 8.360 -0.047 0.000 0.487 36 M N -1.873 117.668 119.600 -0.099 0.000 2.853 36 M HA 0.273 nan 4.480 nan 0.000 0.273 36 M C -1.794 174.439 176.300 -0.111 0.000 1.128 36 M CA -0.630 54.614 55.300 -0.094 0.000 0.814 36 M CB 3.107 35.648 32.600 -0.097 0.000 1.667 36 M HN -0.363 7.855 8.290 -0.120 0.000 0.519 37 S N 1.611 117.264 115.700 -0.078 0.000 2.465 37 S HA 0.329 nan 4.470 nan 0.000 0.279 37 S C -0.979 173.566 174.600 -0.091 0.000 1.201 37 S CA -0.160 58.008 58.200 -0.052 0.000 1.053 37 S CB 0.075 63.268 63.200 -0.011 0.000 0.953 37 S HN 0.149 8.422 8.310 -0.062 0.000 0.488 38 L N 5.617 126.771 121.223 -0.116 0.000 2.410 38 L HA 0.380 nan 4.340 nan 0.000 0.270 38 L C -2.238 174.647 176.870 0.025 0.000 0.983 38 L CA -2.645 52.080 54.840 -0.191 0.000 0.822 38 L CB 1.668 43.341 42.059 -0.644 0.000 1.285 38 L HN 0.306 8.509 8.230 -0.045 0.000 0.409 39 P HA 0.013 nan 4.420 nan 0.000 0.270 39 P C -0.779 176.689 177.300 0.280 0.000 1.227 39 P CA -0.049 63.136 63.100 0.142 0.000 0.788 39 P CB 0.535 32.283 31.700 0.081 0.000 0.926 40 G N -0.440 108.513 108.800 0.256 0.000 2.663 40 G HA2 -0.227 nan 3.960 nan 0.000 0.686 40 G HA3 -0.227 nan 3.960 nan 0.000 0.686 40 G C -2.322 172.717 174.900 0.231 0.000 1.288 40 G CA -0.789 44.468 45.100 0.262 0.000 0.836 40 G HN -0.149 8.252 8.290 0.185 0.000 0.584 41 R N -0.091 120.434 120.500 0.041 0.000 2.596 41 R HA 0.329 nan 4.340 nan 0.000 0.267 41 R C -1.178 174.934 176.300 -0.312 0.000 1.026 41 R CA -1.658 54.337 56.100 -0.176 0.000 1.087 41 R CB 1.316 31.484 30.300 -0.220 0.000 1.132 41 R HN 0.174 8.471 8.270 0.044 0.000 0.531 42 W N -1.113 119.921 121.300 -0.443 0.000 3.083 42 W HA 0.448 nan 4.660 nan 0.000 0.333 42 W C -1.670 174.683 176.519 -0.277 0.000 1.217 42 W CA -1.653 55.344 57.345 -0.578 0.000 1.170 42 W CB 2.005 30.836 29.460 -1.048 0.000 1.437 42 W HN -0.077 7.442 8.180 -1.102 0.000 0.557 43 E N -0.253 120.010 120.200 0.105 0.000 2.187 43 E HA 0.529 nan 4.350 nan 0.000 0.268 43 E C -2.065 174.701 176.600 0.277 0.000 0.896 43 E CA -3.531 52.922 56.400 0.089 0.000 0.766 43 E CB 2.239 31.956 29.700 0.028 0.000 1.142 43 E HN 0.024 8.452 8.360 0.113 0.000 0.408 44 P HA 0.277 nan 4.420 nan 0.000 0.282 44 P C -1.467 175.915 177.300 0.137 0.000 1.274 44 P CA -0.347 62.917 63.100 0.273 0.000 0.770 44 P CB 0.353 32.231 31.700 0.297 0.000 0.867 45 K N 3.773 124.239 120.400 0.110 0.000 2.279 45 K HA 0.472 nan 4.320 nan 0.000 0.238 45 K C -1.724 174.925 176.600 0.081 0.000 1.084 45 K CA -2.277 54.060 56.287 0.083 0.000 0.885 45 K CB 3.674 36.222 32.500 0.081 0.000 1.319 45 K HN 0.771 9.088 8.250 0.112 0.000 0.494 46 M N 0.906 120.561 119.600 0.093 0.000 2.324 46 M HA 0.626 nan 4.480 nan 0.000 0.288 46 M C -1.565 174.868 176.300 0.222 0.000 1.097 46 M CA -1.183 54.199 55.300 0.137 0.000 0.928 46 M CB 2.759 35.412 32.600 0.088 0.000 1.648 46 M HN -0.202 8.141 8.290 0.089 0.000 0.460 47 I N -1.923 118.793 120.570 0.242 0.000 2.892 47 I HA 0.654 nan 4.170 nan 0.000 0.306 47 I C -2.601 173.547 176.117 0.052 0.000 1.078 47 I CA -2.503 58.905 61.300 0.179 0.000 1.032 47 I CB 3.960 41.999 38.000 0.065 0.000 1.229 47 I HN 0.716 9.050 8.210 0.206 0.000 0.435 48 G N 0.231 108.874 108.800 -0.262 0.000 2.481 48 G HA2 0.740 nan 3.960 nan 0.000 0.315 48 G HA3 0.740 nan 3.960 nan 0.000 0.315 48 G C -1.360 173.298 174.900 -0.404 0.000 1.231 48 G CA -1.023 43.607 45.100 -0.784 0.000 0.968 48 G HN 0.272 8.493 8.290 -0.114 0.000 0.482 49 G N -0.433 108.150 108.800 -0.361 0.000 3.085 49 G HA2 0.461 nan 3.960 nan 0.000 0.264 49 G HA3 0.461 nan 3.960 nan 0.000 0.264 49 G C 0.782 175.577 174.900 -0.174 0.000 1.206 49 G CA -0.326 44.653 45.100 -0.202 0.000 0.809 49 G HN -0.020 7.900 8.290 -0.435 0.108 0.592 50 I N 0.347 120.851 120.570 -0.111 0.000 2.099 50 I HA -0.147 nan 4.170 nan 0.000 0.239 50 I C 1.664 177.733 176.117 -0.080 0.000 1.066 50 I CA 1.835 63.085 61.300 -0.084 0.000 1.324 50 I CB 0.051 38.016 38.000 -0.057 0.000 1.037 50 I HN 0.128 8.282 8.210 -0.093 0.000 0.401 51 G N -3.733 105.024 108.800 -0.071 0.000 2.920 51 G HA2 0.016 nan 3.960 nan 0.000 0.208 51 G HA3 0.016 nan 3.960 nan 0.000 0.208 51 G C -0.833 174.038 174.900 -0.049 0.000 1.159 51 G CA -0.743 44.328 45.100 -0.049 0.000 0.784 51 G HN 0.158 8.406 8.290 -0.071 0.000 0.535 52 G N -0.763 107.973 108.800 -0.107 0.000 2.278 52 G HA2 -0.094 nan 3.960 nan 0.000 0.265 52 G HA3 -0.094 nan 3.960 nan 0.000 0.265 52 G C -2.559 172.203 174.900 -0.230 0.000 1.329 52 G CA -0.680 44.359 45.100 -0.101 0.000 1.017 52 G HN -0.837 7.301 8.290 -0.155 0.059 0.472 53 F N 1.147 121.098 119.950 0.001 0.000 2.450 53 F HA 0.751 nan 4.527 nan 0.000 0.332 53 F C -0.077 175.724 175.800 0.002 0.000 1.093 53 F CA -0.684 57.318 58.000 0.002 0.000 1.003 53 F CB 2.267 41.270 39.000 0.004 0.000 1.151 53 F HN -0.029 8.438 8.300 0.278 0.000 0.474 54 I N -1.516 119.168 120.570 0.190 0.000 2.689 54 I HA 0.506 nan 4.170 nan 0.000 0.299 54 I C -1.888 174.295 176.117 0.111 0.000 1.059 54 I CA -1.680 59.686 61.300 0.111 0.000 1.055 54 I CB 3.845 41.873 38.000 0.046 0.000 1.243 54 I HN 0.995 9.319 8.210 0.191 0.000 0.425 55 K N 4.292 124.735 120.400 0.071 0.000 2.174 55 K HA 0.406 nan 4.320 nan 0.000 0.275 55 K C -0.890 175.728 176.600 0.029 0.000 1.015 55 K CA 0.010 56.331 56.287 0.055 0.000 0.933 55 K CB 0.751 33.275 32.500 0.039 0.000 1.025 55 K HN 0.092 8.376 8.250 0.056 0.000 0.463 56 V N -2.157 117.776 119.914 0.032 0.000 3.159 56 V HA 0.717 nan 4.120 nan 0.000 0.308 56 V C -1.949 174.145 176.094 -0.000 0.000 1.190 56 V CA -3.045 59.259 62.300 0.007 0.000 1.037 56 V CB 4.426 36.268 31.823 0.032 0.000 1.060 56 V HN 0.793 8.912 8.190 0.052 0.103 0.437 57 R N -1.017 119.452 120.500 -0.051 0.000 2.294 57 R HA 0.507 nan 4.340 nan 0.000 0.319 57 R C -1.486 174.883 176.300 0.116 0.000 0.984 57 R CA -1.556 54.497 56.100 -0.078 0.000 0.861 57 R CB 1.434 31.418 30.300 -0.527 0.000 1.104 57 R HN 0.706 8.830 8.270 -0.056 0.112 0.451 58 Q N 4.823 124.712 119.800 0.149 0.000 2.296 58 Q HA 0.379 nan 4.340 nan 0.000 0.257 58 Q C -1.347 174.717 176.000 0.106 0.000 0.942 58 Q CA -0.771 55.124 55.803 0.153 0.000 0.939 58 Q CB 2.179 30.984 28.738 0.111 0.000 1.198 58 Q HN 0.805 9.074 8.270 0.192 0.116 0.429 59 Y N 7.952 128.322 120.300 0.117 0.000 2.356 59 Y HA 0.197 nan 4.550 nan 0.000 0.334 59 Y C -1.598 174.349 175.900 0.078 0.000 0.958 59 Y CA -1.299 56.873 58.100 0.120 0.000 1.196 59 Y CB 1.507 40.025 38.460 0.097 0.000 1.137 59 Y HN 1.060 9.570 8.280 0.382 0.000 0.485 60 D N 3.749 124.247 120.400 0.164 0.000 2.313 60 D HA 0.020 nan 4.640 nan 0.000 0.247 60 D C -0.142 176.224 176.300 0.110 0.000 1.094 60 D CA 0.401 54.468 54.000 0.110 0.000 0.925 60 D CB 0.525 41.364 40.800 0.064 0.000 1.188 60 D HN 0.203 8.642 8.370 0.115 0.000 0.430 61 Q N -3.285 116.563 119.800 0.081 0.000 2.416 61 Q HA -0.381 nan 4.340 nan 0.000 0.319 61 Q C -0.613 175.431 176.000 0.073 0.000 1.318 61 Q CA 0.857 56.700 55.803 0.066 0.000 0.915 61 Q CB -1.803 26.966 28.738 0.053 0.000 1.184 61 Q HN 0.500 8.813 8.270 0.071 0.000 0.444 62 I N -0.642 119.976 120.570 0.080 0.000 2.365 62 I HA 0.033 nan 4.170 nan 0.000 0.291 62 I C -0.408 175.732 176.117 0.040 0.000 1.004 62 I CA -2.517 58.823 61.300 0.066 0.000 1.311 62 I CB 0.543 38.580 38.000 0.062 0.000 1.401 62 I HN 0.354 8.514 8.210 0.085 0.101 0.491 63 I N 6.313 126.901 120.570 0.030 0.000 2.474 63 I HA 0.293 nan 4.170 nan 0.000 0.287 63 I C -1.411 174.714 176.117 0.013 0.000 1.048 63 I CA 0.301 61.614 61.300 0.022 0.000 1.383 63 I CB 0.485 38.497 38.000 0.020 0.000 1.412 63 I HN 0.400 8.630 8.210 0.033 0.000 0.531 64 I N 5.759 126.338 120.570 0.015 0.000 2.842 64 I HA 0.409 nan 4.170 nan 0.000 0.297 64 I C -3.066 173.063 176.117 0.019 0.000 1.380 64 I CA -1.284 60.022 61.300 0.010 0.000 1.018 64 I CB 4.250 42.255 38.000 0.008 0.000 1.311 64 I HN 0.444 8.666 8.210 0.020 0.000 0.439 65 E N 6.719 126.929 120.200 0.017 0.000 2.155 65 E HA 0.631 nan 4.350 nan 0.000 0.264 65 E C -1.495 175.128 176.600 0.038 0.000 0.886 65 E CA -1.898 54.518 56.400 0.027 0.000 0.752 65 E CB 2.929 32.636 29.700 0.011 0.000 1.133 65 E HN -0.140 8.225 8.360 0.009 0.000 0.414 66 I N 6.097 126.707 120.570 0.067 0.000 2.330 66 I HA 0.178 nan 4.170 nan 0.000 0.286 66 I C -0.675 175.525 176.117 0.137 0.000 1.025 66 I CA -0.846 60.497 61.300 0.073 0.000 1.197 66 I CB 0.425 38.457 38.000 0.053 0.000 1.358 66 I HN 0.895 9.073 8.210 0.083 0.083 0.467 67 A N 9.310 132.192 122.820 0.103 0.000 2.822 67 A HA -0.331 nan 4.320 nan 0.000 0.287 67 A C 0.191 177.848 177.584 0.121 0.000 1.479 67 A CA 1.206 53.320 52.037 0.128 0.000 0.779 67 A CB -2.263 16.834 19.000 0.163 0.000 1.022 67 A HN 0.705 8.893 8.150 0.063 0.000 0.532 68 G N -5.803 103.014 108.800 0.028 0.000 2.199 68 G HA2 -0.373 nan 3.960 nan 0.000 0.254 68 G HA3 -0.373 nan 3.960 nan 0.000 0.254 68 G C -0.481 174.293 174.900 -0.210 0.000 0.982 68 G CA 0.127 45.166 45.100 -0.101 0.000 0.632 68 G HN 0.313 8.611 8.290 0.039 0.016 0.529 69 H N 2.135 121.206 119.070 0.002 0.000 2.467 69 H HA 0.132 nan 4.556 nan 0.000 0.326 69 H C -1.447 173.883 175.328 0.002 0.000 1.094 69 H CA -0.537 55.512 56.048 0.002 0.000 1.253 69 H CB 1.148 30.912 29.762 0.002 0.000 1.439 69 H HN -0.122 8.060 8.280 0.189 0.212 0.479 70 K N 4.493 124.945 120.400 0.086 0.000 2.185 70 K HA 0.333 nan 4.320 nan 0.000 0.271 70 K C -1.261 175.375 176.600 0.060 0.000 1.013 70 K CA -0.911 55.408 56.287 0.054 0.000 0.943 70 K CB 0.692 33.208 32.500 0.027 0.000 0.998 70 K HN 0.387 8.677 8.250 0.066 0.000 0.468 71 A N 4.586 127.432 122.820 0.043 0.000 2.572 71 A HA 0.604 nan 4.320 nan 0.000 0.295 71 A C -2.487 175.115 177.584 0.030 0.000 1.072 71 A CA -0.586 51.473 52.037 0.036 0.000 0.691 71 A CB 3.772 22.792 19.000 0.034 0.000 1.291 71 A HN 0.658 8.830 8.150 0.037 0.000 0.404 72 I N -0.467 120.120 120.570 0.029 0.000 2.563 72 I HA 0.428 nan 4.170 nan 0.000 0.285 72 I C -1.066 175.071 176.117 0.033 0.000 1.123 72 I CA -0.220 61.099 61.300 0.031 0.000 1.059 72 I CB 2.066 40.083 38.000 0.029 0.000 1.229 72 I HN 0.172 8.733 8.210 0.028 -0.334 0.442 73 G N 4.956 113.780 108.800 0.039 0.000 2.494 73 G HA2 0.096 nan 3.960 nan 0.000 0.308 73 G HA3 0.096 nan 3.960 nan 0.000 0.308 73 G C -2.680 172.254 174.900 0.058 0.000 1.263 73 G CA 0.332 45.458 45.100 0.043 0.000 0.840 73 G HN -0.028 8.286 8.290 0.041 0.000 0.479 74 T N 1.916 116.506 114.554 0.060 0.000 2.901 74 T HA 0.200 nan 4.350 nan 0.000 0.301 74 T C -1.128 173.619 174.700 0.078 0.000 1.012 74 T CA 1.672 63.820 62.100 0.080 0.000 1.135 74 T CB 0.202 69.112 68.868 0.071 0.000 0.936 74 T HN -0.137 8.133 8.240 0.050 0.000 0.539 75 V N 4.853 124.833 119.914 0.110 0.000 2.638 75 V HA 0.623 nan 4.120 nan 0.000 0.306 75 V C -1.524 174.647 176.094 0.127 0.000 1.052 75 V CA -0.769 61.582 62.300 0.084 0.000 0.885 75 V CB 3.307 35.155 31.823 0.043 0.000 0.999 75 V HN 0.876 9.050 8.190 0.160 0.111 0.424 76 L N 5.589 126.862 121.223 0.083 0.000 2.307 76 L HA 0.758 nan 4.340 nan 0.000 0.284 76 L C -1.418 175.480 176.870 0.048 0.000 1.023 76 L CA -1.019 53.877 54.840 0.094 0.000 0.810 76 L CB 1.670 43.769 42.059 0.066 0.000 1.231 76 L HN 0.545 8.805 8.230 0.051 0.000 0.423 77 V N 2.809 122.754 119.914 0.052 0.000 2.384 77 V HA 0.744 nan 4.120 nan 0.000 0.287 77 V C -0.889 175.178 176.094 -0.045 0.000 1.020 77 V CA -1.427 60.857 62.300 -0.027 0.000 0.850 77 V CB 0.782 32.556 31.823 -0.082 0.000 0.987 77 V HN 0.762 9.020 8.190 0.115 0.000 0.436 78 G N 4.457 113.230 108.800 -0.045 0.000 2.490 78 G HA2 0.478 nan 3.960 nan 0.000 0.308 78 G HA3 0.478 nan 3.960 nan 0.000 0.308 78 G C -3.178 171.701 174.900 -0.035 0.000 1.286 78 G CA 0.697 45.771 45.100 -0.044 0.000 0.825 78 G HN 0.414 8.679 8.290 -0.042 0.000 0.479 79 P HA 0.034 nan 4.420 nan 0.000 0.249 79 P C -1.300 175.990 177.300 -0.015 0.000 1.686 79 P CA -0.359 62.730 63.100 -0.019 0.000 0.873 79 P CB -1.699 29.993 31.700 -0.013 0.000 1.828 80 T N 2.915 117.458 114.554 -0.018 0.000 2.897 80 T HA 0.264 nan 4.350 nan 0.000 0.294 80 T C -0.082 174.607 174.700 -0.018 0.000 1.004 80 T CA -3.032 59.057 62.100 -0.018 0.000 1.106 80 T CB 0.731 69.587 68.868 -0.019 0.000 0.949 80 T HN -0.487 7.655 8.240 -0.022 0.085 0.520 81 P HA 0.036 nan 4.420 nan 0.000 0.223 81 P C -1.732 175.559 177.300 -0.016 0.000 1.151 81 P CA 0.857 63.948 63.100 -0.016 0.000 0.787 81 P CB 0.322 32.013 31.700 -0.016 0.000 0.788 82 V N -1.115 118.789 119.914 -0.017 0.000 2.969 82 V HA 0.103 nan 4.120 nan 0.000 0.304 82 V C -2.317 173.767 176.094 -0.017 0.000 1.192 82 V CA -1.466 60.825 62.300 -0.016 0.000 0.962 82 V CB 3.619 35.434 31.823 -0.014 0.000 1.045 82 V HN -0.685 7.461 8.190 -0.018 0.033 0.428 83 N N 5.219 123.910 118.700 -0.017 0.000 2.468 83 N HA 0.248 nan 4.740 nan 0.000 0.265 83 N C -0.951 174.551 175.510 -0.014 0.000 1.199 83 N CA 0.924 53.963 53.050 -0.017 0.000 0.928 83 N CB 0.225 38.701 38.487 -0.018 0.000 1.059 83 N HN 0.332 8.702 8.380 -0.016 0.000 0.467 84 I N 3.853 124.414 120.570 -0.014 0.000 2.465 84 I HA 0.550 nan 4.170 nan 0.000 0.291 84 I C -1.019 175.092 176.117 -0.008 0.000 1.014 84 I CA -0.867 60.426 61.300 -0.012 0.000 1.093 84 I CB 3.336 41.327 38.000 -0.014 0.000 1.267 84 I HN 0.926 9.016 8.210 -0.014 0.112 0.431 85 I N 6.779 127.345 120.570 -0.008 0.000 2.337 85 I HA 0.334 nan 4.170 nan 0.000 0.285 85 I C -0.410 175.703 176.117 -0.006 0.000 1.041 85 I CA -2.182 59.115 61.300 -0.005 0.000 1.199 85 I CB -1.310 36.688 38.000 -0.004 0.000 1.370 85 I HN 0.753 8.957 8.210 -0.009 0.000 0.470 86 G N 4.986 113.784 108.800 -0.003 0.000 2.535 86 G HA2 0.362 nan 3.960 nan 0.000 0.282 86 G HA3 0.362 nan 3.960 nan 0.000 0.282 86 G C 0.370 175.269 174.900 -0.002 0.000 1.350 86 G CA -1.255 43.843 45.100 -0.003 0.000 1.039 86 G HN -0.063 8.228 8.290 0.001 0.000 0.509 87 R N -0.284 120.215 120.500 -0.002 0.000 2.152 87 R HA -0.436 nan 4.340 nan 0.000 0.232 87 R C 2.622 178.923 176.300 0.002 0.000 1.117 87 R CA 3.827 59.926 56.100 -0.002 0.000 0.981 87 R CB -0.191 30.108 30.300 -0.002 0.000 0.870 87 R HN 0.407 8.676 8.270 -0.002 0.000 0.451 88 N N -0.505 118.199 118.700 0.007 0.000 2.223 88 N HA -0.245 nan 4.740 nan 0.000 0.185 88 N C 1.072 176.589 175.510 0.011 0.000 1.016 88 N CA 2.897 55.954 53.050 0.011 0.000 0.863 88 N CB -0.574 37.924 38.487 0.018 0.000 0.983 88 N HN -0.452 7.907 8.380 0.008 0.026 0.429 89 L N -2.350 118.878 121.223 0.008 0.000 2.470 89 L HA 0.111 nan 4.340 nan 0.000 0.219 89 L C 1.447 178.316 176.870 -0.002 0.000 1.071 89 L CA 1.302 56.146 54.840 0.008 0.000 0.850 89 L CB 0.563 42.628 42.059 0.011 0.000 1.040 89 L HN -0.820 7.394 8.230 0.007 0.020 0.475 90 L N -0.970 120.248 121.223 -0.008 0.000 2.141 90 L HA -0.407 nan 4.340 nan 0.000 0.209 90 L C 1.774 178.630 176.870 -0.022 0.000 1.094 90 L CA 3.729 58.557 54.840 -0.021 0.000 0.763 90 L CB -0.589 41.458 42.059 -0.020 0.000 0.908 90 L HN -0.199 8.028 8.230 -0.005 0.000 0.437 91 T N -3.455 111.091 114.554 -0.012 0.000 2.821 91 T HA -0.296 nan 4.350 nan 0.000 0.267 91 T C 2.719 177.413 174.700 -0.009 0.000 1.046 91 T CA 3.461 65.554 62.100 -0.011 0.000 1.139 91 T CB -0.658 68.207 68.868 -0.004 0.000 0.871 91 T HN -0.223 8.013 8.240 -0.007 0.000 0.454 92 Q N 2.160 121.959 119.800 -0.002 0.000 2.135 92 Q HA -0.220 nan 4.340 nan 0.000 0.204 92 Q C 1.772 177.774 176.000 0.003 0.000 0.981 92 Q CA 2.555 58.361 55.803 0.006 0.000 0.856 92 Q CB -0.267 28.479 28.738 0.015 0.000 0.902 92 Q HN 0.128 8.314 8.270 -0.001 0.083 0.425 93 I N -8.870 111.690 120.570 -0.016 0.000 3.806 93 I HA 0.218 nan 4.170 nan 0.000 0.321 93 I C 0.274 176.341 176.117 -0.083 0.000 1.315 93 I CA -0.851 60.421 61.300 -0.048 0.000 1.148 93 I CB -0.930 37.013 38.000 -0.095 0.000 1.028 93 I HN -0.670 7.528 8.210 -0.019 0.000 0.415 94 G N 0.821 109.593 108.800 -0.046 0.000 2.395 94 G HA2 -0.391 nan 3.960 nan 0.000 0.300 94 G HA3 -0.391 nan 3.960 nan 0.000 0.300 94 G C -0.482 174.382 174.900 -0.060 0.000 0.998 94 G CA 0.551 45.625 45.100 -0.044 0.000 1.046 94 G HN -0.343 7.719 8.290 -0.028 0.211 0.513 95 A N -1.283 121.499 122.820 -0.062 0.000 2.327 95 A HA 0.323 nan 4.320 nan 0.000 0.283 95 A C -0.715 176.844 177.584 -0.040 0.000 1.127 95 A CA 0.091 52.090 52.037 -0.062 0.000 0.810 95 A CB 1.231 20.194 19.000 -0.062 0.000 1.066 95 A HN -0.304 7.814 8.150 -0.055 0.000 0.492 96 T N -0.045 114.487 114.554 -0.036 0.000 2.896 96 T HA 0.141 nan 4.350 nan 0.000 0.297 96 T C -1.125 173.564 174.700 -0.019 0.000 1.108 96 T CA -0.893 61.191 62.100 -0.028 0.000 1.004 96 T CB 1.567 70.413 68.868 -0.036 0.000 1.159 96 T HN 0.087 8.303 8.240 -0.040 0.000 0.499 97 L N 1.252 122.472 121.223 -0.006 0.000 2.289 97 L HA 0.283 nan 4.340 nan 0.000 0.285 97 L C -0.553 176.322 176.870 0.009 0.000 1.049 97 L CA -0.504 54.352 54.840 0.026 0.000 0.804 97 L CB 0.816 42.915 42.059 0.067 0.000 1.195 97 L HN 0.156 8.381 8.230 -0.008 0.000 0.428 98 N N 3.085 121.801 118.700 0.027 0.000 2.240 98 N HA 0.401 nan 4.740 nan 0.000 0.302 98 N C -1.673 173.883 175.510 0.076 0.000 1.106 98 N CA -0.334 52.689 53.050 -0.046 0.000 0.778 98 N CB 2.298 40.759 38.487 -0.044 0.000 1.431 98 N HN 0.280 8.691 8.380 0.051 0.000 0.479 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 8.023 8.300 -0.462 0.000 0.574