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 1gnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PDNIIGRNLL 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 2.602 122.417 119.800 0.024 0.000 2.274 2 Q HA 0.580 4.920 4.340 0.000 0.000 0.256 2 Q C -0.898 175.121 176.000 0.032 0.000 0.927 2 Q CA -0.490 55.330 55.803 0.028 0.000 0.939 2 Q CB 0.762 29.521 28.738 0.035 0.000 1.201 2 Q HN 0.440 nan 8.270 nan 0.000 0.426 3 I N 3.733 124.321 120.570 0.028 0.000 2.406 3 I HA 0.309 4.479 4.170 0.000 0.000 0.290 3 I C 0.211 176.353 176.117 0.042 0.000 0.999 3 I CA -0.937 60.383 61.300 0.032 0.000 1.124 3 I CB 1.897 39.905 38.000 0.012 0.000 1.289 3 I HN 0.675 nan 8.210 nan 0.000 0.441 4 T N 3.180 117.781 114.554 0.078 0.000 2.934 4 T HA 0.533 4.883 4.350 0.000 0.000 0.283 4 T C 0.481 175.198 174.700 0.028 0.000 1.005 4 T CA -0.737 61.420 62.100 0.095 0.000 1.041 4 T CB 1.710 70.750 68.868 0.287 0.000 1.042 4 T HN 0.499 nan 8.240 nan 0.000 0.505 5 L N 0.383 121.505 121.223 -0.169 0.000 2.667 5 L HA 0.282 4.622 4.340 0.000 0.000 0.232 5 L C 1.281 177.974 176.870 -0.294 0.000 1.138 5 L CA -0.431 54.272 54.840 -0.228 0.000 0.921 5 L CB -0.296 41.609 42.059 -0.256 0.000 1.180 5 L HN 0.773 nan 8.230 nan 0.000 0.487 6 W N 0.971 122.265 121.300 -0.010 0.000 2.392 6 W HA -0.117 4.542 4.660 -0.001 0.000 0.279 6 W C 1.496 178.009 176.519 -0.011 0.000 1.225 6 W CA 0.300 57.639 57.345 -0.011 0.000 1.233 6 W CB 0.015 29.470 29.460 -0.008 0.000 1.122 6 W HN 0.233 nan 8.180 nan 0.000 0.561 7 Q N 0.032 119.940 119.800 0.180 0.000 2.416 7 Q HA 0.454 4.794 4.340 0.000 0.000 0.279 7 Q C -0.417 175.610 176.000 0.045 0.000 1.101 7 Q CA -1.114 54.755 55.803 0.108 0.000 0.830 7 Q CB 1.097 29.897 28.738 0.104 0.000 1.402 7 Q HN 0.031 nan 8.270 nan 0.000 0.445 8 R N 1.284 121.799 120.500 0.025 0.000 2.623 8 R HA 0.179 4.519 4.340 0.000 0.000 0.271 8 R C -1.897 174.405 176.300 0.004 0.000 1.043 8 R CA -1.022 55.080 56.100 0.003 0.000 1.083 8 R CB 0.152 30.452 30.300 -0.001 0.000 0.974 8 R HN 0.443 nan 8.270 nan 0.000 0.436 9 P HA 0.179 nan 4.420 nan 0.000 0.258 9 P C -0.880 176.412 177.300 -0.012 0.000 1.647 9 P CA 0.026 63.121 63.100 -0.007 0.000 1.099 9 P CB 0.393 32.084 31.700 -0.015 0.000 1.604 10 L N 3.321 124.540 121.223 -0.008 0.000 2.322 10 L HA 0.658 4.998 4.340 0.000 0.000 0.279 10 L C 0.202 177.065 176.870 -0.013 0.000 1.036 10 L CA -0.993 53.840 54.840 -0.010 0.000 0.807 10 L CB 2.233 44.289 42.059 -0.006 0.000 1.226 10 L HN 0.089 nan 8.230 nan 0.000 0.433 11 V N 1.264 121.167 119.914 -0.018 0.000 3.049 11 V HA 0.399 4.519 4.120 0.000 0.000 0.309 11 V C -0.303 175.780 176.094 -0.018 0.000 1.148 11 V CA -0.353 61.933 62.300 -0.022 0.000 0.990 11 V CB 2.995 34.796 31.823 -0.036 0.000 1.039 11 V HN 0.794 nan 8.190 nan 0.000 0.430 12 T N 6.061 120.607 114.554 -0.014 0.000 2.794 12 T HA 0.547 4.897 4.350 0.000 0.000 0.296 12 T C -0.175 174.520 174.700 -0.010 0.000 0.949 12 T CA 0.135 62.229 62.100 -0.009 0.000 1.101 12 T CB 0.175 69.041 68.868 -0.003 0.000 0.905 12 T HN 0.619 nan 8.240 nan 0.000 0.516 13 I N -0.079 120.484 120.570 -0.011 0.000 2.693 13 I HA 0.684 4.854 4.170 0.000 0.000 0.303 13 I C -0.469 175.644 176.117 -0.008 0.000 1.025 13 I CA -1.179 60.116 61.300 -0.009 0.000 1.086 13 I CB 2.032 40.023 38.000 -0.015 0.000 1.268 13 I HN 0.325 nan 8.210 nan 0.000 0.440 14 K N 5.138 125.536 120.400 -0.003 0.000 2.307 14 K HA 0.630 4.950 4.320 0.000 0.000 0.263 14 K C -1.751 174.843 176.600 -0.011 0.000 0.973 14 K CA -0.682 55.601 56.287 -0.006 0.000 0.846 14 K CB 1.940 34.440 32.500 0.000 0.000 1.100 14 K HN 0.755 nan 8.250 nan 0.000 0.438 15 I N 2.209 122.766 120.570 -0.022 0.000 2.571 15 I HA 0.329 4.499 4.170 0.000 0.000 0.289 15 I C 0.188 176.280 176.117 -0.041 0.000 1.115 15 I CA 0.370 61.650 61.300 -0.033 0.000 1.045 15 I CB 1.863 39.836 38.000 -0.045 0.000 1.238 15 I HN 0.795 nan 8.210 nan 0.000 0.424 16 G N 5.099 113.875 108.800 -0.040 0.000 2.395 16 G HA2 0.033 3.993 3.960 0.000 0.000 0.300 16 G HA3 0.033 3.993 3.960 0.000 0.000 0.300 16 G C 1.134 176.017 174.900 -0.029 0.000 0.998 16 G CA 0.668 45.744 45.100 -0.041 0.000 1.046 16 G HN 2.310 nan 8.290 nan 0.000 0.513 17 G N -2.016 106.773 108.800 -0.019 0.000 2.189 17 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 17 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 17 G C 0.282 175.173 174.900 -0.015 0.000 0.975 17 G CA 1.376 46.468 45.100 -0.013 0.000 0.644 17 G HN 1.179 nan 8.290 nan 0.000 0.537 18 Q N -0.930 118.857 119.800 -0.021 0.000 2.351 18 Q HA 0.788 5.128 4.340 0.000 0.000 0.273 18 Q C -0.133 175.856 176.000 -0.019 0.000 1.077 18 Q CA -0.870 54.921 55.803 -0.021 0.000 0.843 18 Q CB 2.003 30.724 28.738 -0.030 0.000 1.367 18 Q HN 0.282 nan 8.270 nan 0.000 0.449 19 L N 1.408 122.621 121.223 -0.016 0.000 2.329 19 L HA 0.621 4.961 4.340 0.000 0.000 0.279 19 L C -0.570 176.291 176.870 -0.016 0.000 1.014 19 L CA -0.582 54.250 54.840 -0.014 0.000 0.814 19 L CB 1.509 43.563 42.059 -0.009 0.000 1.257 19 L HN 0.443 nan 8.230 nan 0.000 0.424 20 K N 1.358 121.748 120.400 -0.017 0.000 2.512 20 K HA 0.459 4.779 4.320 0.000 0.000 0.263 20 K C -1.341 175.250 176.600 -0.016 0.000 0.966 20 K CA -0.763 55.513 56.287 -0.019 0.000 0.851 20 K CB 2.660 35.145 32.500 -0.025 0.000 1.395 20 K HN 0.424 nan 8.250 nan 0.000 0.440 21 E N 0.591 120.781 120.200 -0.015 0.000 2.191 21 E HA 0.640 4.990 4.350 0.000 0.000 0.278 21 E C -1.359 175.231 176.600 -0.017 0.000 0.972 21 E CA -0.690 55.701 56.400 -0.014 0.000 0.804 21 E CB 1.741 31.434 29.700 -0.011 0.000 1.110 21 E HN 0.541 nan 8.360 nan 0.000 0.394 22 A N 3.462 126.271 122.820 -0.018 0.000 2.498 22 A HA 0.491 4.811 4.320 0.000 0.000 0.298 22 A C -1.254 176.318 177.584 -0.020 0.000 1.075 22 A CA -0.679 51.345 52.037 -0.020 0.000 0.714 22 A CB 1.042 20.029 19.000 -0.022 0.000 1.299 22 A HN 0.611 nan 8.150 nan 0.000 0.407 23 L N 1.517 122.728 121.223 -0.020 0.000 2.350 23 L HA 0.304 4.644 4.340 0.000 0.000 0.275 23 L C -0.930 175.926 176.870 -0.023 0.000 1.099 23 L CA -0.847 53.980 54.840 -0.021 0.000 0.808 23 L CB 1.066 43.113 42.059 -0.021 0.000 1.149 23 L HN 0.600 nan 8.230 nan 0.000 0.442 24 L N 3.976 125.184 121.223 -0.025 0.000 2.283 24 L HA 0.248 4.588 4.340 0.000 0.000 0.287 24 L C -0.268 176.587 176.870 -0.025 0.000 1.073 24 L CA 0.263 55.087 54.840 -0.027 0.000 0.822 24 L CB 0.515 42.556 42.059 -0.030 0.000 1.186 24 L HN 0.396 nan 8.230 nan 0.000 0.436 25 D N 1.154 121.540 120.400 -0.023 0.000 2.454 25 D HA 0.181 4.821 4.640 0.000 0.000 0.247 25 D C 1.072 177.359 176.300 -0.021 0.000 1.129 25 D CA -0.180 53.806 54.000 -0.024 0.000 0.877 25 D CB 1.222 42.007 40.800 -0.025 0.000 1.082 25 D HN 0.602 nan 8.370 nan 0.000 0.537 26 T N -0.191 114.351 114.554 -0.020 0.000 3.113 26 T HA 0.066 4.416 4.350 0.000 0.000 0.263 26 T C 1.596 176.286 174.700 -0.016 0.000 1.143 26 T CA 0.487 62.578 62.100 -0.014 0.000 1.090 26 T CB 0.147 69.010 68.868 -0.008 0.000 0.922 26 T HN 0.309 nan 8.240 nan 0.000 0.521 27 G N 0.456 109.242 108.800 -0.023 0.000 3.088 27 G HA2 0.519 4.479 3.960 0.000 0.000 0.217 27 G HA3 0.519 4.479 3.960 0.000 0.000 0.217 27 G C 0.438 175.322 174.900 -0.027 0.000 1.159 27 G CA -0.016 45.068 45.100 -0.026 0.000 0.760 27 G HN 0.768 nan 8.290 nan 0.000 0.550 28 A N 0.666 123.472 122.820 -0.023 0.000 2.260 28 A HA 0.514 4.834 4.320 0.000 0.000 0.308 28 A C 0.693 178.267 177.584 -0.015 0.000 1.254 28 A CA -0.495 51.528 52.037 -0.023 0.000 0.874 28 A CB 0.712 19.700 19.000 -0.021 0.000 1.153 28 A HN 0.103 nan 8.150 nan 0.000 0.527 29 D N 1.168 121.560 120.400 -0.015 0.000 2.234 29 D HA -0.026 4.614 4.640 0.000 0.000 0.205 29 D C -0.003 176.297 176.300 -0.000 0.000 0.962 29 D CA 1.226 55.223 54.000 -0.006 0.000 0.855 29 D CB 0.367 41.164 40.800 -0.004 0.000 0.951 29 D HN 0.600 nan 8.370 nan 0.000 0.500 30 D N -0.171 120.229 120.400 -0.001 0.000 2.553 30 D HA 0.288 4.928 4.640 0.000 0.000 0.249 30 D C -0.348 175.955 176.300 0.004 0.000 1.062 30 D CA -0.315 53.689 54.000 0.007 0.000 1.085 30 D CB 1.744 42.552 40.800 0.014 0.000 1.350 30 D HN -0.266 nan 8.370 nan 0.000 0.575 31 T N 0.456 115.016 114.554 0.010 0.000 2.771 31 T HA 0.451 4.801 4.350 0.000 0.000 0.281 31 T C -0.545 174.159 174.700 0.006 0.000 0.982 31 T CA -0.597 61.506 62.100 0.005 0.000 0.978 31 T CB 1.199 70.071 68.868 0.007 0.000 0.930 31 T HN 0.185 nan 8.240 nan 0.000 0.447 32 V N 6.172 126.084 119.914 -0.004 0.000 2.569 32 V HA 0.687 4.807 4.120 0.000 0.000 0.301 32 V C -1.532 174.552 176.094 -0.017 0.000 1.044 32 V CA -0.822 61.474 62.300 -0.005 0.000 0.874 32 V CB 0.883 32.704 31.823 -0.003 0.000 1.002 32 V HN 0.792 nan 8.190 nan 0.000 0.424 33 L N 5.476 126.684 121.223 -0.025 0.000 2.322 33 L HA 0.662 5.002 4.340 0.000 0.000 0.269 33 L C 0.475 177.321 176.870 -0.041 0.000 1.012 33 L CA -0.850 53.968 54.840 -0.037 0.000 0.815 33 L CB 1.680 43.708 42.059 -0.052 0.000 1.295 33 L HN 0.815 nan 8.230 nan 0.000 0.438 34 E N 0.164 120.340 120.200 -0.040 0.000 2.422 34 E HA 0.019 4.369 4.350 0.000 0.000 0.260 34 E C -0.472 176.095 176.600 -0.054 0.000 1.108 34 E CA -0.685 55.691 56.400 -0.040 0.000 0.943 34 E CB 0.612 30.291 29.700 -0.034 0.000 0.961 34 E HN 0.511 nan 8.360 nan 0.000 0.443 35 E N 1.695 121.863 120.200 -0.055 0.000 2.608 35 E HA -0.028 4.322 4.350 0.000 0.000 0.259 35 E C -0.314 176.243 176.600 -0.071 0.000 0.951 35 E CA 0.803 57.161 56.400 -0.069 0.000 0.945 35 E CB 0.239 29.902 29.700 -0.061 0.000 0.916 35 E HN 0.524 nan 8.360 nan 0.000 0.477 36 M N 1.198 120.743 119.600 -0.092 0.000 2.880 36 M HA 0.433 4.913 4.480 0.000 0.000 0.269 36 M C -1.160 175.074 176.300 -0.110 0.000 1.248 36 M CA -1.031 54.214 55.300 -0.092 0.000 0.821 36 M CB 1.644 34.184 32.600 -0.101 0.000 1.650 36 M HN 0.320 nan 8.290 nan 0.000 0.479 37 S N 1.612 117.257 115.700 -0.091 0.000 2.433 37 S HA 0.736 5.207 4.470 0.000 0.000 0.310 37 S C -1.048 173.485 174.600 -0.112 0.000 1.097 37 S CA -0.650 57.501 58.200 -0.081 0.000 1.103 37 S CB 0.897 64.075 63.200 -0.037 0.000 0.992 37 S HN 0.569 nan 8.310 nan 0.000 0.469 38 L N 4.541 125.669 121.223 -0.159 0.000 2.346 38 L HA 0.705 5.045 4.340 0.000 0.000 0.274 38 L C -2.041 174.826 176.870 -0.006 0.000 1.007 38 L CA -1.889 52.826 54.840 -0.208 0.000 0.818 38 L CB 1.368 43.038 42.059 -0.648 0.000 1.284 38 L HN 0.661 nan 8.230 nan 0.000 0.424 39 P HA 0.653 nan 4.420 nan 0.000 0.282 39 P C -0.305 177.134 177.300 0.232 0.000 1.249 39 P CA -0.108 63.064 63.100 0.119 0.000 0.806 39 P CB 1.816 33.557 31.700 0.069 0.000 0.984 40 G N 0.801 109.758 108.800 0.261 0.000 2.381 40 G HA2 0.062 4.022 3.960 0.000 0.000 0.672 40 G HA3 0.062 4.022 3.960 0.000 0.000 0.672 40 G C -1.327 173.729 174.900 0.261 0.000 1.324 40 G CA -1.092 44.168 45.100 0.267 0.000 0.975 40 G HN 0.633 nan 8.290 nan 0.000 0.593 41 R N -0.069 120.490 120.500 0.099 0.000 2.459 41 R HA 0.775 5.115 4.340 0.000 0.000 0.281 41 R C 0.340 176.532 176.300 -0.180 0.000 1.050 41 R CA -0.117 55.944 56.100 -0.064 0.000 1.055 41 R CB 0.640 30.866 30.300 -0.124 0.000 1.045 41 R HN 0.712 nan 8.270 nan 0.000 0.495 42 W N 0.763 121.812 121.300 -0.418 0.000 3.029 42 W HA 0.561 5.221 4.660 0.000 0.000 0.339 42 W C -1.329 175.018 176.519 -0.287 0.000 1.198 42 W CA -1.015 55.967 57.345 -0.605 0.000 1.148 42 W CB 0.710 29.589 29.460 -0.968 0.000 1.451 42 W HN 0.305 nan 8.180 nan 0.000 0.564 43 K N 1.088 121.519 120.400 0.051 0.000 2.316 43 K HA 0.493 4.813 4.320 0.000 0.000 0.251 43 K C -2.799 173.971 176.600 0.284 0.000 0.934 43 K CA -1.930 54.360 56.287 0.005 0.000 0.802 43 K CB 2.168 34.651 32.500 -0.028 0.000 1.171 43 K HN -0.107 nan 8.250 nan 0.000 0.426 44 P HA -0.060 nan 4.420 nan 0.000 0.267 44 P C -0.848 176.551 177.300 0.166 0.000 1.201 44 P CA 0.301 63.582 63.100 0.301 0.000 0.775 44 P CB 0.378 32.188 31.700 0.183 0.000 0.854 45 K N 0.976 121.462 120.400 0.143 0.000 2.736 45 K HA 0.610 4.930 4.320 0.000 0.000 0.290 45 K C -1.931 174.732 176.600 0.105 0.000 1.033 45 K CA -0.662 55.689 56.287 0.107 0.000 0.852 45 K CB 0.786 33.344 32.500 0.097 0.000 1.494 45 K HN 0.224 nan 8.250 nan 0.000 0.378 46 M N 2.838 122.508 119.600 0.116 0.000 2.457 46 M HA 0.566 5.046 4.480 0.000 0.000 0.300 46 M C -0.912 175.494 176.300 0.177 0.000 1.141 46 M CA -0.727 54.667 55.300 0.158 0.000 0.901 46 M CB 2.014 34.731 32.600 0.196 0.000 1.687 46 M HN 0.647 nan 8.290 nan 0.000 0.449 47 I N -0.987 119.667 120.570 0.141 0.000 2.957 47 I HA 1.021 5.191 4.170 0.000 0.000 0.310 47 I C -0.029 176.017 176.117 -0.118 0.000 1.063 47 I CA -1.042 60.281 61.300 0.037 0.000 1.033 47 I CB 1.995 39.996 38.000 0.002 0.000 1.230 47 I HN 0.658 nan 8.210 nan 0.000 0.447 48 G N 0.869 109.459 108.800 -0.351 0.000 2.415 48 G HA2 0.696 4.656 3.960 0.000 0.000 0.327 48 G HA3 0.696 4.656 3.960 0.000 0.000 0.327 48 G C -0.567 174.122 174.900 -0.351 0.000 1.182 48 G CA -0.539 44.129 45.100 -0.720 0.000 0.924 48 G HN 1.060 nan 8.290 nan 0.000 0.470 49 G N 0.273 108.898 108.800 -0.292 0.000 3.222 49 G HA2 0.449 4.409 3.960 0.000 0.000 0.263 49 G HA3 0.449 4.409 3.960 0.000 0.000 0.263 49 G C 0.630 175.447 174.900 -0.139 0.000 1.312 49 G CA -0.568 44.438 45.100 -0.157 0.000 0.934 49 G HN 0.528 nan 8.290 nan 0.000 0.577 50 I N 0.040 120.559 120.570 -0.086 0.000 2.277 50 I HA 0.092 4.262 4.170 0.000 0.000 0.243 50 I C 2.458 178.548 176.117 -0.046 0.000 1.094 50 I CA 1.461 62.723 61.300 -0.063 0.000 1.393 50 I CB 0.149 38.121 38.000 -0.045 0.000 1.078 50 I HN 0.504 nan 8.210 nan 0.000 0.417 51 G N -0.091 108.689 108.800 -0.033 0.000 3.124 51 G HA2 0.425 4.385 3.960 0.000 0.000 0.212 51 G HA3 0.425 4.385 3.960 0.000 0.000 0.212 51 G C 0.567 175.473 174.900 0.011 0.000 1.181 51 G CA 0.532 45.626 45.100 -0.009 0.000 0.803 51 G HN 0.681 nan 8.290 nan 0.000 0.529 52 G N -0.754 108.042 108.800 -0.005 0.000 2.255 52 G HA2 0.123 4.083 3.960 0.000 0.000 0.216 52 G HA3 0.123 4.083 3.960 0.000 0.000 0.216 52 G C -1.231 173.674 174.900 0.008 0.000 1.307 52 G CA -1.019 44.121 45.100 0.068 0.000 1.162 52 G HN 0.221 nan 8.290 nan 0.000 0.494 53 F N 1.140 121.091 119.950 0.003 0.000 2.507 53 F HA 0.731 5.257 4.527 -0.001 0.000 0.325 53 F C 0.843 176.646 175.800 0.004 0.000 1.116 53 F CA -0.647 57.356 58.000 0.005 0.000 0.930 53 F CB 1.855 40.859 39.000 0.007 0.000 1.146 53 F HN 0.629 nan 8.300 nan 0.000 0.447 54 I N 0.105 120.772 120.570 0.161 0.000 2.707 54 I HA 0.609 4.779 4.170 0.000 0.000 0.309 54 I C -0.626 175.561 176.117 0.117 0.000 1.001 54 I CA -1.016 60.347 61.300 0.106 0.000 1.129 54 I CB 1.528 39.557 38.000 0.050 0.000 1.308 54 I HN 0.256 nan 8.210 nan 0.000 0.466 55 K N 3.975 124.423 120.400 0.080 0.000 2.293 55 K HA 0.553 4.873 4.320 0.000 0.000 0.267 55 K C -0.738 175.888 176.600 0.044 0.000 1.010 55 K CA -0.358 55.972 56.287 0.072 0.000 0.875 55 K CB 1.625 34.161 32.500 0.060 0.000 1.106 55 K HN 0.701 nan 8.250 nan 0.000 0.450 56 V N 1.252 121.197 119.914 0.051 0.000 3.145 56 V HA 0.703 4.823 4.120 0.000 0.000 0.311 56 V C -0.756 175.361 176.094 0.038 0.000 1.238 56 V CA -1.201 61.114 62.300 0.024 0.000 1.066 56 V CB 1.911 33.757 31.823 0.039 0.000 1.144 56 V HN 0.673 nan 8.190 nan 0.000 0.465 57 R N 1.083 121.595 120.500 0.019 0.000 2.513 57 R HA 0.539 4.879 4.340 0.000 0.000 0.301 57 R C -1.037 175.358 176.300 0.159 0.000 0.968 57 R CA -0.586 55.566 56.100 0.086 0.000 0.872 57 R CB 1.890 32.033 30.300 -0.261 0.000 1.177 57 R HN 0.915 nan 8.270 nan 0.000 0.444 58 Q N 2.055 121.954 119.800 0.165 0.000 2.222 58 Q HA 0.399 4.739 4.340 0.000 0.000 0.252 58 Q C -1.095 174.945 176.000 0.068 0.000 0.926 58 Q CA -0.688 55.213 55.803 0.163 0.000 0.899 58 Q CB 1.416 30.226 28.738 0.121 0.000 1.250 58 Q HN 0.482 nan 8.270 nan 0.000 0.441 59 Y N 0.576 120.947 120.300 0.119 0.000 2.376 59 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 59 Y C -0.565 175.377 175.900 0.070 0.000 0.965 59 Y CA -0.785 57.381 58.100 0.111 0.000 1.078 59 Y CB 1.893 40.404 38.460 0.084 0.000 1.193 59 Y HN 0.623 nan 8.280 nan 0.000 0.452 60 D N 2.890 123.400 120.400 0.183 0.000 2.269 60 D HA 0.186 4.826 4.640 0.000 0.000 0.244 60 D C -0.356 176.009 176.300 0.108 0.000 0.992 60 D CA -0.419 53.652 54.000 0.118 0.000 0.894 60 D CB 1.678 42.523 40.800 0.074 0.000 1.248 60 D HN 0.482 nan 8.370 nan 0.000 0.468 61 Q N 0.451 120.299 119.800 0.079 0.000 2.478 61 Q HA -0.147 4.193 4.340 0.000 0.000 0.286 61 Q C -0.741 175.300 176.000 0.069 0.000 1.299 61 Q CA 0.584 56.426 55.803 0.064 0.000 0.826 61 Q CB -0.908 27.863 28.738 0.055 0.000 1.199 61 Q HN 0.446 nan 8.270 nan 0.000 0.451 62 I N 1.177 121.788 120.570 0.069 0.000 2.315 62 I HA 0.188 4.358 4.170 0.000 0.000 0.291 62 I C 0.800 176.934 176.117 0.029 0.000 1.006 62 I CA -0.956 60.373 61.300 0.049 0.000 1.265 62 I CB 0.744 38.764 38.000 0.034 0.000 1.387 62 I HN 0.181 nan 8.210 nan 0.000 0.475 63 L N 8.611 129.847 121.223 0.021 0.000 2.410 63 L HA 0.405 4.745 4.340 0.000 0.000 0.273 63 L C -0.419 176.456 176.870 0.008 0.000 1.144 63 L CA 0.472 55.322 54.840 0.016 0.000 0.863 63 L CB 0.387 42.454 42.059 0.015 0.000 1.140 63 L HN 0.584 nan 8.230 nan 0.000 0.463 64 I N 4.061 124.638 120.570 0.013 0.000 2.569 64 I HA 0.429 4.599 4.170 0.000 0.000 0.290 64 I C -1.163 174.966 176.117 0.020 0.000 1.088 64 I CA -0.461 60.844 61.300 0.009 0.000 1.047 64 I CB 1.795 39.796 38.000 0.002 0.000 1.237 64 I HN 0.801 nan 8.210 nan 0.000 0.421 65 E N 7.693 127.904 120.200 0.019 0.000 2.113 65 E HA 0.492 4.842 4.350 0.000 0.000 0.273 65 E C -1.532 175.087 176.600 0.031 0.000 0.924 65 E CA -0.507 55.914 56.400 0.035 0.000 0.764 65 E CB 1.167 30.884 29.700 0.029 0.000 1.104 65 E HN 0.641 nan 8.360 nan 0.000 0.406 66 I N 5.444 126.040 120.570 0.044 0.000 2.371 66 I HA 0.190 4.360 4.170 0.000 0.000 0.282 66 I C -0.498 175.613 176.117 -0.011 0.000 1.031 66 I CA -0.677 60.625 61.300 0.003 0.000 1.180 66 I CB 1.352 39.341 38.000 -0.019 0.000 1.336 66 I HN 0.817 nan 8.210 nan 0.000 0.467 67 C N 6.129 125.426 119.300 -0.005 0.000 3.442 67 C HA -0.165 4.295 4.460 0.000 0.000 0.288 67 C C 1.701 176.764 174.990 0.121 0.000 1.238 67 C CA 0.305 59.327 59.018 0.006 0.000 2.320 67 C CB -2.207 25.475 27.740 -0.096 0.000 1.459 67 C HN 1.354 nan 8.230 nan 0.000 0.544 68 G N 2.099 110.970 108.800 0.118 0.000 2.284 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.268 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.268 68 G C -0.109 174.896 174.900 0.176 0.000 0.980 68 G CA 1.263 46.448 45.100 0.142 0.000 0.631 68 G HN 1.358 nan 8.290 nan 0.000 0.548 69 H N 0.310 119.381 119.070 0.002 0.000 2.489 69 H HA 0.638 5.194 4.556 0.000 0.000 0.322 69 H C 0.369 175.699 175.328 0.002 0.000 1.091 69 H CA -0.298 55.751 56.048 0.002 0.000 1.291 69 H CB 1.169 30.933 29.762 0.003 0.000 1.436 69 H HN 0.215 nan 8.280 nan 0.000 0.480 70 K N 1.669 122.121 120.400 0.086 0.000 2.201 70 K HA 0.701 5.021 4.320 0.000 0.000 0.278 70 K C -0.758 175.874 176.600 0.054 0.000 1.027 70 K CA -0.450 55.870 56.287 0.055 0.000 0.909 70 K CB 1.040 33.554 32.500 0.024 0.000 1.062 70 K HN 0.741 nan 8.250 nan 0.000 0.465 71 A N 3.469 126.316 122.820 0.045 0.000 2.515 71 A HA 0.772 5.092 4.320 0.000 0.000 0.296 71 A C -1.570 176.031 177.584 0.029 0.000 1.094 71 A CA -0.730 51.329 52.037 0.038 0.000 0.718 71 A CB 1.093 20.116 19.000 0.038 0.000 1.307 71 A HN 0.718 nan 8.150 nan 0.000 0.408 72 I N 0.553 121.139 120.570 0.028 0.000 2.586 72 I HA 0.655 4.825 4.170 0.000 0.000 0.288 72 I C 0.108 176.244 176.117 0.031 0.000 1.147 72 I CA 0.454 61.772 61.300 0.028 0.000 1.047 72 I CB 1.929 39.945 38.000 0.027 0.000 1.244 72 I HN 1.145 nan 8.210 nan 0.000 0.429 73 G N 3.591 112.413 108.800 0.037 0.000 2.578 73 G HA2 0.367 4.327 3.960 0.000 0.000 0.302 73 G HA3 0.367 4.327 3.960 0.000 0.000 0.302 73 G C -1.381 173.552 174.900 0.055 0.000 1.243 73 G CA -0.419 44.706 45.100 0.041 0.000 0.843 73 G HN 0.355 nan 8.290 nan 0.000 0.486 74 T N 0.206 114.795 114.554 0.058 0.000 2.837 74 T HA 0.594 4.944 4.350 0.000 0.000 0.285 74 T C -0.609 174.136 174.700 0.074 0.000 0.984 74 T CA -0.171 61.978 62.100 0.081 0.000 1.049 74 T CB 1.691 70.601 68.868 0.071 0.000 0.947 74 T HN 0.446 nan 8.240 nan 0.000 0.472 75 V N 4.545 124.519 119.914 0.101 0.000 2.540 75 V HA 0.460 4.581 4.120 0.000 0.000 0.302 75 V C -0.473 175.686 176.094 0.108 0.000 1.035 75 V CA -0.887 61.454 62.300 0.068 0.000 0.873 75 V CB 1.706 33.542 31.823 0.022 0.000 0.992 75 V HN 0.704 nan 8.190 nan 0.000 0.428 76 L N 5.520 126.787 121.223 0.073 0.000 2.289 76 L HA 0.643 4.983 4.340 0.000 0.000 0.285 76 L C -0.567 176.327 176.870 0.041 0.000 1.049 76 L CA -0.728 54.161 54.840 0.082 0.000 0.804 76 L CB 1.643 43.735 42.059 0.055 0.000 1.195 76 L HN 0.287 nan 8.230 nan 0.000 0.428 77 V N 2.445 122.388 119.914 0.048 0.000 2.448 77 V HA 0.917 5.038 4.120 0.000 0.000 0.295 77 V C 0.416 176.490 176.094 -0.033 0.000 1.025 77 V CA -0.049 62.240 62.300 -0.018 0.000 0.859 77 V CB 1.401 33.193 31.823 -0.052 0.000 0.988 77 V HN 1.035 nan 8.190 nan 0.000 0.431 78 G N 5.633 114.409 108.800 -0.040 0.000 2.348 78 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 78 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 78 G C -3.145 171.737 174.900 -0.031 0.000 1.258 78 G CA -0.368 44.709 45.100 -0.039 0.000 0.868 78 G HN 0.400 nan 8.290 nan 0.000 0.488 79 P HA 0.246 nan 4.420 nan 0.000 0.205 79 P C 0.020 177.314 177.300 -0.011 0.000 1.858 79 P CA 0.093 63.184 63.100 -0.016 0.000 0.998 79 P CB 0.409 32.102 31.700 -0.011 0.000 1.875 80 T N 2.063 116.608 114.554 -0.015 0.000 2.899 80 T HA 0.255 4.605 4.350 0.000 0.000 0.295 80 T C -0.910 173.781 174.700 -0.016 0.000 1.033 80 T CA -1.623 60.468 62.100 -0.015 0.000 1.084 80 T CB 0.489 69.347 68.868 -0.018 0.000 0.979 80 T HN 0.097 nan 8.240 nan 0.000 0.532 81 P HA 0.177 nan 4.420 nan 0.000 0.220 81 P C 0.005 177.295 177.300 -0.016 0.000 1.152 81 P CA 0.780 63.872 63.100 -0.015 0.000 0.812 81 P CB 0.386 32.078 31.700 -0.014 0.000 0.792 82 D N -0.551 119.838 120.400 -0.018 0.000 2.523 82 D HA 0.192 4.832 4.640 0.000 0.000 0.236 82 D C -0.473 175.815 176.300 -0.021 0.000 1.094 82 D CA -0.576 53.413 54.000 -0.019 0.000 0.942 82 D CB 1.680 42.469 40.800 -0.018 0.000 1.447 82 D HN -0.154 nan 8.370 nan 0.000 0.479 83 N N 0.982 119.669 118.700 -0.022 0.000 2.497 83 N HA 0.274 5.014 4.740 0.000 0.000 0.271 83 N C -0.348 175.149 175.510 -0.022 0.000 1.142 83 N CA 0.230 53.266 53.050 -0.024 0.000 0.965 83 N CB 1.347 39.818 38.487 -0.025 0.000 1.077 83 N HN 0.339 nan 8.380 nan 0.000 0.462 84 I N 3.100 123.658 120.570 -0.021 0.000 2.418 84 I HA 0.243 4.413 4.170 0.000 0.000 0.287 84 I C -0.411 175.696 176.117 -0.017 0.000 1.008 84 I CA -0.716 60.572 61.300 -0.020 0.000 1.104 84 I CB 1.514 39.502 38.000 -0.020 0.000 1.264 84 I HN 0.202 nan 8.210 nan 0.000 0.438 85 I N 6.369 126.928 120.570 -0.018 0.000 2.291 85 I HA 0.311 4.481 4.170 0.000 0.000 0.290 85 I C 0.926 177.035 176.117 -0.014 0.000 1.050 85 I CA 0.054 61.345 61.300 -0.016 0.000 1.245 85 I CB 0.223 38.211 38.000 -0.020 0.000 1.405 85 I HN 0.551 nan 8.210 nan 0.000 0.478 86 G N 5.974 114.769 108.800 -0.009 0.000 2.532 86 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 86 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 86 G C 0.821 175.718 174.900 -0.004 0.000 1.349 86 G CA -0.514 44.582 45.100 -0.008 0.000 1.038 86 G HN 0.565 nan 8.290 nan 0.000 0.518 87 R N 0.165 120.663 120.500 -0.002 0.000 2.236 87 R HA -0.056 4.284 4.340 0.000 0.000 0.208 87 R C 2.160 178.464 176.300 0.006 0.000 1.036 87 R CA 0.875 56.975 56.100 0.001 0.000 1.001 87 R CB -0.055 30.246 30.300 0.001 0.000 0.896 87 R HN 0.644 nan 8.270 nan 0.000 0.464 88 N N 1.198 119.902 118.700 0.008 0.000 2.309 88 N HA -0.168 4.572 4.740 0.000 0.000 0.182 88 N C 1.406 176.925 175.510 0.014 0.000 1.018 88 N CA 1.346 54.404 53.050 0.013 0.000 0.876 88 N CB -0.091 38.406 38.487 0.017 0.000 0.972 88 N HN 0.293 nan 8.380 nan 0.000 0.434 89 L N -0.305 120.925 121.223 0.011 0.000 2.575 89 L HA 0.266 4.606 4.340 0.000 0.000 0.228 89 L C 2.236 179.110 176.870 0.008 0.000 1.075 89 L CA -0.056 54.792 54.840 0.012 0.000 0.867 89 L CB 0.003 42.068 42.059 0.009 0.000 1.097 89 L HN -0.034 nan 8.230 nan 0.000 0.485 90 L N 0.103 121.327 121.223 0.002 0.000 2.191 90 L HA -0.141 4.199 4.340 0.000 0.000 0.212 90 L C 2.499 179.373 176.870 0.006 0.000 1.103 90 L CA 1.758 56.596 54.840 -0.003 0.000 0.769 90 L CB -0.910 41.145 42.059 -0.007 0.000 0.908 90 L HN 0.409 nan 8.230 nan 0.000 0.438 91 T N -4.159 110.401 114.554 0.011 0.000 3.088 91 T HA -0.061 4.289 4.350 0.000 0.000 0.259 91 T C 1.657 176.370 174.700 0.022 0.000 1.122 91 T CA 0.346 62.455 62.100 0.015 0.000 1.095 91 T CB 0.069 68.944 68.868 0.012 0.000 0.930 91 T HN 0.377 nan 8.240 nan 0.000 0.508 92 Q N 0.964 120.780 119.800 0.026 0.000 2.123 92 Q HA 0.161 4.501 4.340 0.000 0.000 0.196 92 Q C 2.346 178.380 176.000 0.056 0.000 0.958 92 Q CA 1.131 56.955 55.803 0.035 0.000 0.841 92 Q CB -0.290 28.468 28.738 0.034 0.000 0.915 92 Q HN 0.767 nan 8.270 nan 0.000 0.455 93 I N -2.826 117.782 120.570 0.063 0.000 3.444 93 I HA 0.233 4.403 4.170 0.000 0.000 0.287 93 I C 0.752 176.935 176.117 0.110 0.000 1.302 93 I CA 0.744 62.116 61.300 0.120 0.000 1.368 93 I CB -0.447 37.574 38.000 0.035 0.000 1.048 93 I HN 0.189 nan 8.210 nan 0.000 0.487 94 G N 1.916 110.752 108.800 0.059 0.000 2.255 94 G HA2 -0.258 3.702 3.960 0.000 0.000 0.239 94 G HA3 -0.258 3.702 3.960 0.000 0.000 0.239 94 G C -0.027 174.890 174.900 0.028 0.000 1.083 94 G CA -0.065 45.062 45.100 0.046 0.000 0.826 94 G HN 0.695 nan 8.290 nan 0.000 0.493 95 C N 1.846 121.154 119.300 0.013 0.000 2.319 95 C HA 0.959 5.420 4.460 0.000 0.000 0.335 95 C C 0.939 175.932 174.990 0.005 0.000 1.274 95 C CA 0.696 59.716 59.018 0.002 0.000 1.806 95 C CB 0.499 28.229 27.740 -0.016 0.000 2.329 95 C HN 1.149 nan 8.230 nan 0.000 0.524 96 T N 3.680 118.238 114.554 0.007 0.000 2.883 96 T HA 0.720 5.070 4.350 0.000 0.000 0.284 96 T C -1.044 173.666 174.700 0.017 0.000 1.041 96 T CA -0.832 61.273 62.100 0.009 0.000 1.007 96 T CB 1.309 70.180 68.868 0.004 0.000 1.220 96 T HN 0.585 nan 8.240 nan 0.000 0.552 97 L N 1.578 122.817 121.223 0.027 0.000 2.341 97 L HA 0.651 4.991 4.340 0.000 0.000 0.278 97 L C -1.118 175.785 176.870 0.056 0.000 1.005 97 L CA -0.571 54.306 54.840 0.061 0.000 0.818 97 L CB 1.165 43.275 42.059 0.084 0.000 1.259 97 L HN 0.861 nan 8.230 nan 0.000 0.418 98 N N 4.367 123.119 118.700 0.088 0.000 2.287 98 N HA 0.814 5.554 4.740 0.000 0.000 0.289 98 N C -1.309 174.301 175.510 0.166 0.000 1.066 98 N CA -0.494 52.577 53.050 0.034 0.000 0.841 98 N CB 2.159 40.657 38.487 0.017 0.000 1.599 98 N HN 0.419 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574