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 1htg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.856 120.669 119.800 0.020 0.000 2.322 2 Q HA 0.679 5.021 4.340 0.003 0.000 0.265 2 Q C -1.155 174.857 176.000 0.020 0.000 0.985 2 Q CA -0.634 55.179 55.803 0.016 0.000 0.849 2 Q CB 1.091 29.841 28.738 0.020 0.000 1.274 2 Q HN 0.394 nan 8.270 nan 0.000 0.449 3 I N 3.769 124.344 120.570 0.009 0.000 2.378 3 I HA 0.279 4.451 4.170 0.003 0.000 0.291 3 I C 0.371 176.483 176.117 -0.008 0.000 0.992 3 I CA -0.787 60.519 61.300 0.010 0.000 1.154 3 I CB 1.926 39.928 38.000 0.002 0.000 1.315 3 I HN 0.696 nan 8.210 nan 0.000 0.448 4 T N 3.823 118.382 114.554 0.008 0.000 2.882 4 T HA 0.460 4.812 4.350 0.003 0.000 0.287 4 T C 0.365 175.014 174.700 -0.085 0.000 1.014 4 T CA -0.576 61.489 62.100 -0.059 0.000 1.049 4 T CB 1.316 70.185 68.868 0.001 0.000 1.001 4 T HN 0.484 nan 8.240 nan 0.000 0.525 5 L N 0.738 121.813 121.223 -0.248 0.000 2.965 5 L HA 0.326 4.668 4.340 0.003 0.000 0.254 5 L C 1.008 177.795 176.870 -0.138 0.000 1.220 5 L CA -0.607 54.130 54.840 -0.171 0.000 1.023 5 L CB -0.262 41.673 42.059 -0.206 0.000 1.355 5 L HN 0.791 nan 8.230 nan 0.000 0.545 6 W N 0.421 121.714 121.300 -0.010 0.000 2.402 6 W HA -0.069 4.593 4.660 0.003 0.000 0.286 6 W C 1.102 177.615 176.519 -0.010 0.000 1.221 6 W CA -0.016 57.323 57.345 -0.011 0.000 1.257 6 W CB -0.012 29.444 29.460 -0.007 0.000 1.120 6 W HN 0.186 nan 8.180 nan 0.000 0.551 7 Q N -0.534 119.412 119.800 0.243 0.000 2.306 7 Q HA 0.385 4.727 4.340 0.003 0.000 0.269 7 Q C -0.166 175.874 176.000 0.067 0.000 1.053 7 Q CA -0.927 54.952 55.803 0.128 0.000 0.879 7 Q CB 0.905 29.707 28.738 0.108 0.000 1.344 7 Q HN -0.115 nan 8.270 nan 0.000 0.464 8 R N 2.015 122.541 120.500 0.043 0.000 2.570 8 R HA 0.091 4.433 4.340 0.003 0.000 0.277 8 R C -1.877 174.433 176.300 0.017 0.000 1.039 8 R CA -0.988 55.124 56.100 0.019 0.000 1.065 8 R CB -0.059 30.249 30.300 0.013 0.000 0.964 8 R HN 0.397 nan 8.270 nan 0.000 0.428 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.742 176.560 177.300 0.003 0.000 1.788 9 P CA 0.203 63.305 63.100 0.003 0.000 1.061 9 P CB 0.089 31.783 31.700 -0.010 0.000 1.967 10 L N 2.683 123.912 121.223 0.009 0.000 2.312 10 L HA 0.516 4.858 4.340 0.003 0.000 0.281 10 L C 0.879 177.755 176.870 0.010 0.000 1.070 10 L CA -0.824 54.020 54.840 0.007 0.000 0.805 10 L CB 1.537 43.601 42.059 0.009 0.000 1.174 10 L HN 0.099 nan 8.230 nan 0.000 0.434 11 V N -0.910 119.008 119.914 0.008 0.000 3.130 11 V HA 0.582 4.704 4.120 0.003 0.000 0.310 11 V C -0.206 175.896 176.094 0.012 0.000 1.158 11 V CA -0.667 61.641 62.300 0.013 0.000 1.029 11 V CB 1.914 33.745 31.823 0.014 0.000 1.057 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 3.880 118.444 114.554 0.016 0.000 2.771 12 T HA 0.661 5.013 4.350 0.003 0.000 0.291 12 T C -0.026 174.684 174.700 0.016 0.000 0.954 12 T CA 0.087 62.195 62.100 0.013 0.000 1.045 12 T CB 0.360 69.236 68.868 0.012 0.000 0.917 12 T HN 0.899 nan 8.240 nan 0.000 0.484 13 I N 0.321 120.897 120.570 0.010 0.000 2.525 13 I HA 0.696 4.868 4.170 0.003 0.000 0.301 13 I C -0.288 175.832 176.117 0.005 0.000 0.992 13 I CA -1.128 60.178 61.300 0.011 0.000 1.162 13 I CB 1.606 39.610 38.000 0.006 0.000 1.332 13 I HN 0.327 nan 8.210 nan 0.000 0.458 14 K N 4.984 125.387 120.400 0.006 0.000 2.235 14 K HA 0.591 4.913 4.320 0.003 0.000 0.266 14 K C -1.559 175.037 176.600 -0.007 0.000 0.980 14 K CA -0.723 55.563 56.287 -0.001 0.000 0.849 14 K CB 1.638 34.138 32.500 -0.001 0.000 1.098 14 K HN 0.744 nan 8.250 nan 0.000 0.445 15 I N 4.006 124.567 120.570 -0.015 0.000 2.493 15 I HA 0.326 4.498 4.170 0.003 0.000 0.279 15 I C -0.104 175.993 176.117 -0.032 0.000 1.045 15 I CA 0.134 61.419 61.300 -0.025 0.000 1.106 15 I CB 1.209 39.191 38.000 -0.031 0.000 1.216 15 I HN 0.815 nan 8.210 nan 0.000 0.459 16 G N 5.708 114.490 108.800 -0.030 0.000 2.290 16 G HA2 0.095 4.057 3.960 0.003 0.000 0.270 16 G HA3 0.095 4.057 3.960 0.003 0.000 0.270 16 G C 1.131 176.016 174.900 -0.025 0.000 0.891 16 G CA 0.650 45.732 45.100 -0.031 0.000 1.321 16 G HN 2.129 nan 8.290 nan 0.000 0.425 17 G N 0.192 108.982 108.800 -0.018 0.000 2.562 17 G HA2 -0.343 3.619 3.960 0.003 0.000 0.241 17 G HA3 -0.343 3.619 3.960 0.003 0.000 0.241 17 G C 0.616 175.507 174.900 -0.015 0.000 1.120 17 G CA 1.297 46.388 45.100 -0.015 0.000 0.673 17 G HN 1.262 nan 8.290 nan 0.000 0.519 18 Q N 0.300 120.088 119.800 -0.020 0.000 2.261 18 Q HA 0.672 5.013 4.340 0.003 0.000 0.252 18 Q C 0.249 176.241 176.000 -0.014 0.000 0.915 18 Q CA -0.425 55.368 55.803 -0.017 0.000 0.915 18 Q CB 1.473 30.198 28.738 -0.022 0.000 1.204 18 Q HN 0.444 nan 8.270 nan 0.000 0.421 19 L N 3.170 124.387 121.223 -0.010 0.000 2.319 19 L HA 0.338 4.680 4.340 0.003 0.000 0.280 19 L C 0.022 176.888 176.870 -0.008 0.000 1.099 19 L CA 0.076 54.912 54.840 -0.007 0.000 0.828 19 L CB 0.348 42.405 42.059 -0.004 0.000 1.150 19 L HN 0.461 nan 8.230 nan 0.000 0.442 20 K N 2.524 122.920 120.400 -0.007 0.000 2.400 20 K HA 0.487 4.809 4.320 0.003 0.000 0.246 20 K C -1.085 175.513 176.600 -0.003 0.000 0.995 20 K CA -1.105 55.178 56.287 -0.007 0.000 0.840 20 K CB 2.142 34.636 32.500 -0.011 0.000 1.293 20 K HN 0.309 nan 8.250 nan 0.000 0.445 21 E N 0.880 121.078 120.200 -0.003 0.000 2.249 21 E HA 0.494 4.846 4.350 0.003 0.000 0.280 21 E C -0.966 175.633 176.600 -0.003 0.000 1.016 21 E CA -0.361 56.039 56.400 -0.001 0.000 0.830 21 E CB 1.789 31.488 29.700 -0.000 0.000 1.081 21 E HN 0.657 nan 8.360 nan 0.000 0.395 22 A N 2.567 125.387 122.820 -0.001 0.000 2.539 22 A HA 0.497 4.819 4.320 0.003 0.000 0.296 22 A C -1.271 176.311 177.584 -0.003 0.000 1.073 22 A CA -0.764 51.271 52.037 -0.003 0.000 0.700 22 A CB 1.144 20.142 19.000 -0.004 0.000 1.296 22 A HN 0.437 nan 8.150 nan 0.000 0.405 23 L N 1.758 122.977 121.223 -0.006 0.000 2.315 23 L HA 0.405 4.747 4.340 0.003 0.000 0.283 23 L C -0.500 176.364 176.870 -0.011 0.000 1.089 23 L CA 0.023 54.858 54.840 -0.008 0.000 0.833 23 L CB 0.032 42.085 42.059 -0.011 0.000 1.170 23 L HN 0.540 nan 8.230 nan 0.000 0.442 24 L N 5.252 126.468 121.223 -0.012 0.000 2.385 24 L HA 0.235 4.577 4.340 0.003 0.000 0.281 24 L C -0.238 176.620 176.870 -0.020 0.000 1.106 24 L CA 0.031 54.861 54.840 -0.016 0.000 0.856 24 L CB 0.108 42.156 42.059 -0.019 0.000 1.186 24 L HN 0.574 nan 8.230 nan 0.000 0.453 25 D N 2.011 122.399 120.400 -0.019 0.000 2.454 25 D HA 0.108 4.749 4.640 0.003 0.000 0.247 25 D C 1.139 177.426 176.300 -0.022 0.000 1.129 25 D CA -0.442 53.545 54.000 -0.022 0.000 0.877 25 D CB 1.556 42.343 40.800 -0.022 0.000 1.082 25 D HN 0.563 nan 8.370 nan 0.000 0.537 26 T N -0.067 114.472 114.554 -0.024 0.000 3.051 26 T HA 0.033 4.384 4.350 0.003 0.000 0.269 26 T C 1.642 176.330 174.700 -0.020 0.000 1.127 26 T CA 0.684 62.772 62.100 -0.020 0.000 1.107 26 T CB 0.047 68.904 68.868 -0.019 0.000 0.898 26 T HN 0.312 nan 8.240 nan 0.000 0.517 27 G N 0.540 109.325 108.800 -0.026 0.000 2.985 27 G HA2 0.505 4.467 3.960 0.003 0.000 0.209 27 G HA3 0.505 4.467 3.960 0.003 0.000 0.209 27 G C 0.416 175.300 174.900 -0.028 0.000 1.165 27 G CA -0.001 45.083 45.100 -0.027 0.000 0.776 27 G HN 0.800 nan 8.290 nan 0.000 0.541 28 A N 0.517 123.323 122.820 -0.024 0.000 2.260 28 A HA 0.516 4.838 4.320 0.003 0.000 0.314 28 A C 0.732 178.308 177.584 -0.015 0.000 1.257 28 A CA -0.507 51.516 52.037 -0.023 0.000 0.871 28 A CB 0.800 19.787 19.000 -0.022 0.000 1.166 28 A HN 0.068 nan 8.150 nan 0.000 0.522 29 D N 1.063 121.455 120.400 -0.013 0.000 2.178 29 D HA -0.057 4.585 4.640 0.003 0.000 0.201 29 D C -0.056 176.246 176.300 0.002 0.000 0.980 29 D CA 1.504 55.502 54.000 -0.003 0.000 0.842 29 D CB 0.275 41.076 40.800 0.002 0.000 0.948 29 D HN 0.613 nan 8.370 nan 0.000 0.472 30 D N -0.370 120.030 120.400 0.001 0.000 2.419 30 D HA 0.224 4.866 4.640 0.003 0.000 0.234 30 D C -0.357 175.947 176.300 0.006 0.000 1.014 30 D CA -0.344 53.661 54.000 0.009 0.000 0.919 30 D CB 1.854 42.664 40.800 0.017 0.000 1.366 30 D HN -0.264 nan 8.370 nan 0.000 0.490 31 T N 0.658 115.219 114.554 0.013 0.000 2.780 31 T HA 0.394 4.746 4.350 0.003 0.000 0.294 31 T C -0.026 174.683 174.700 0.015 0.000 0.949 31 T CA -0.385 61.722 62.100 0.011 0.000 1.074 31 T CB 0.731 69.608 68.868 0.014 0.000 0.910 31 T HN 0.052 nan 8.240 nan 0.000 0.501 32 V N 5.447 125.364 119.914 0.005 0.000 2.482 32 V HA 0.428 4.550 4.120 0.003 0.000 0.295 32 V C -0.188 175.904 176.094 -0.003 0.000 1.026 32 V CA -0.909 61.393 62.300 0.005 0.000 0.856 32 V CB 1.336 33.156 31.823 -0.005 0.000 1.001 32 V HN 0.738 nan 8.190 nan 0.000 0.424 33 L N 3.002 124.223 121.223 -0.003 0.000 2.343 33 L HA 0.544 4.886 4.340 0.003 0.000 0.275 33 L C 0.651 177.510 176.870 -0.019 0.000 1.056 33 L CA -0.653 54.178 54.840 -0.014 0.000 0.804 33 L CB 1.528 43.574 42.059 -0.023 0.000 1.203 33 L HN 0.625 nan 8.230 nan 0.000 0.440 34 E N 0.798 120.985 120.200 -0.021 0.000 2.418 34 E HA -0.045 4.307 4.350 0.003 0.000 0.261 34 E C -0.383 176.198 176.600 -0.031 0.000 1.070 34 E CA -0.193 56.193 56.400 -0.024 0.000 0.931 34 E CB 0.418 30.105 29.700 -0.021 0.000 0.954 34 E HN 0.341 nan 8.360 nan 0.000 0.439 35 E N 2.410 122.591 120.200 -0.033 0.000 2.868 35 E HA -0.104 4.248 4.350 0.003 0.000 0.246 35 E C -0.554 176.020 176.600 -0.044 0.000 0.962 35 E CA 0.966 57.341 56.400 -0.041 0.000 0.955 35 E CB -0.081 29.596 29.700 -0.037 0.000 0.903 35 E HN 0.363 nan 8.360 nan 0.000 0.524 36 M N 0.814 120.381 119.600 -0.056 0.000 2.773 36 M HA 0.461 4.943 4.480 0.003 0.000 0.270 36 M C -0.996 175.253 176.300 -0.085 0.000 1.238 36 M CA -0.922 54.339 55.300 -0.064 0.000 0.832 36 M CB 1.806 34.364 32.600 -0.071 0.000 1.672 36 M HN 0.055 nan 8.290 nan 0.000 0.480 37 S N 1.540 117.190 115.700 -0.083 0.000 2.422 37 S HA 0.715 5.187 4.470 0.003 0.000 0.298 37 S C -0.840 173.664 174.600 -0.161 0.000 1.118 37 S CA -0.672 57.474 58.200 -0.091 0.000 1.083 37 S CB 0.150 63.323 63.200 -0.044 0.000 0.971 37 S HN 0.478 nan 8.310 nan 0.000 0.478 38 L N 5.019 126.074 121.223 -0.280 0.000 2.346 38 L HA 0.481 4.823 4.340 0.003 0.000 0.276 38 L C -2.198 174.541 176.870 -0.218 0.000 1.006 38 L CA -2.496 52.097 54.840 -0.412 0.000 0.817 38 L CB 1.532 43.000 42.059 -0.985 0.000 1.272 38 L HN 0.375 nan 8.230 nan 0.000 0.421 39 P HA 0.219 nan 4.420 nan 0.000 0.258 39 P C 0.028 177.405 177.300 0.128 0.000 1.172 39 P CA 0.448 63.560 63.100 0.021 0.000 0.762 39 P CB 0.402 32.103 31.700 0.001 0.000 0.764 40 G N 1.756 110.705 108.800 0.247 0.000 2.353 40 G HA2 0.001 3.963 3.960 0.003 0.000 0.424 40 G HA3 0.001 3.963 3.960 0.003 0.000 0.424 40 G C -1.172 173.942 174.900 0.356 0.000 1.320 40 G CA -1.098 44.176 45.100 0.290 0.000 0.995 40 G HN 0.530 nan 8.290 nan 0.000 0.580 41 R N -0.428 120.195 120.500 0.205 0.000 2.577 41 R HA 0.644 4.986 4.340 0.003 0.000 0.269 41 R C 0.069 176.403 176.300 0.056 0.000 1.084 41 R CA -0.046 56.102 56.100 0.080 0.000 1.163 41 R CB 0.644 30.919 30.300 -0.042 0.000 1.100 41 R HN 0.736 nan 8.270 nan 0.000 0.547 42 W N 0.543 121.713 121.300 -0.216 0.000 3.062 42 W HA 0.500 5.162 4.660 0.003 0.000 0.336 42 W C -1.573 174.803 176.519 -0.238 0.000 1.224 42 W CA -0.953 56.151 57.345 -0.402 0.000 1.159 42 W CB 0.771 29.680 29.460 -0.919 0.000 1.454 42 W HN 0.295 nan 8.180 nan 0.000 0.569 43 K N 2.601 123.075 120.400 0.123 0.000 2.221 43 K HA 0.436 4.758 4.320 0.003 0.000 0.258 43 K C -2.303 174.530 176.600 0.389 0.000 0.944 43 K CA -1.805 54.525 56.287 0.072 0.000 0.823 43 K CB 2.585 35.090 32.500 0.009 0.000 1.113 43 K HN 0.022 nan 8.250 nan 0.000 0.431 44 P HA 0.154 nan 4.420 nan 0.000 0.275 44 P C -1.318 176.078 177.300 0.161 0.000 1.228 44 P CA -0.247 63.060 63.100 0.346 0.000 0.786 44 P CB 1.112 32.996 31.700 0.306 0.000 0.927 45 K N 1.858 122.333 120.400 0.125 0.000 2.508 45 K HA 0.537 4.859 4.320 0.003 0.000 0.260 45 K C -0.940 175.720 176.600 0.099 0.000 0.949 45 K CA -0.797 55.547 56.287 0.095 0.000 0.834 45 K CB 1.565 34.116 32.500 0.085 0.000 1.365 45 K HN 0.357 nan 8.250 nan 0.000 0.437 46 M N 4.928 124.599 119.600 0.118 0.000 2.294 46 M HA 0.445 4.927 4.480 0.003 0.000 0.335 46 M C -0.245 176.222 176.300 0.278 0.000 1.079 46 M CA -0.735 54.680 55.300 0.193 0.000 0.982 46 M CB 0.867 33.580 32.600 0.188 0.000 1.651 46 M HN 0.564 nan 8.290 nan 0.000 0.437 47 I N -0.486 120.224 120.570 0.233 0.000 2.608 47 I HA 1.020 5.192 4.170 0.003 0.000 0.295 47 I C -0.190 175.784 176.117 -0.239 0.000 1.049 47 I CA -0.758 60.583 61.300 0.069 0.000 1.063 47 I CB 2.366 40.363 38.000 -0.004 0.000 1.248 47 I HN 0.646 nan 8.210 nan 0.000 0.424 48 G N 2.142 110.494 108.800 -0.747 0.000 2.533 48 G HA2 0.823 4.785 3.960 0.003 0.000 0.304 48 G HA3 0.823 4.785 3.960 0.003 0.000 0.304 48 G C -0.763 173.728 174.900 -0.681 0.000 1.263 48 G CA -0.485 43.737 45.100 -1.463 0.000 0.964 48 G HN 1.116 nan 8.290 nan 0.000 0.479 49 G N -0.860 107.641 108.800 -0.499 0.000 2.827 49 G HA2 0.446 4.408 3.960 0.003 0.000 0.202 49 G HA3 0.446 4.408 3.960 0.003 0.000 0.202 49 G C -0.832 173.969 174.900 -0.166 0.000 1.185 49 G CA -0.853 44.094 45.100 -0.255 0.000 0.920 49 G HN 0.694 nan 8.290 nan 0.000 0.550 50 I N 1.892 122.401 120.570 -0.103 0.000 2.618 50 I HA 0.313 4.484 4.170 0.003 0.000 0.284 50 I C 1.545 177.630 176.117 -0.054 0.000 1.146 50 I CA 1.925 63.187 61.300 -0.064 0.000 1.425 50 I CB 0.873 38.846 38.000 -0.046 0.000 1.383 50 I HN 1.206 nan 8.210 nan 0.000 0.562 51 G N 3.805 112.587 108.800 -0.031 0.000 2.176 51 G HA2 -0.075 3.887 3.960 0.003 0.000 0.253 51 G HA3 -0.075 3.887 3.960 0.003 0.000 0.253 51 G C 0.532 175.432 174.900 -0.000 0.000 0.979 51 G CA -0.030 45.062 45.100 -0.014 0.000 0.641 51 G HN 1.541 nan 8.290 nan 0.000 0.530 52 G N -1.590 107.196 108.800 -0.024 0.000 2.396 52 G HA2 0.349 4.311 3.960 0.003 0.000 0.254 52 G HA3 0.349 4.311 3.960 0.003 0.000 0.254 52 G C -0.507 174.365 174.900 -0.046 0.000 1.248 52 G CA -0.178 44.956 45.100 0.056 0.000 1.033 52 G HN 1.124 nan 8.290 nan 0.000 0.502 53 F N 0.613 120.564 119.950 0.002 0.000 2.470 53 F HA 0.815 5.342 4.527 0.000 0.000 0.329 53 F C 1.066 176.867 175.800 0.002 0.000 1.072 53 F CA -0.322 57.680 58.000 0.003 0.000 0.989 53 F CB 1.780 40.783 39.000 0.004 0.000 1.193 53 F HN 0.638 nan 8.300 nan 0.000 0.481 54 I N -0.818 119.846 120.570 0.157 0.000 2.828 54 I HA 0.542 4.714 4.170 0.003 0.000 0.302 54 I C -1.059 175.123 176.117 0.108 0.000 1.101 54 I CA -1.157 60.203 61.300 0.099 0.000 1.031 54 I CB 2.162 40.184 38.000 0.036 0.000 1.231 54 I HN 0.383 nan 8.210 nan 0.000 0.427 55 K N 3.666 124.109 120.400 0.073 0.000 2.234 55 K HA 0.614 4.936 4.320 0.003 0.000 0.282 55 K C -0.790 175.822 176.600 0.020 0.000 1.039 55 K CA -0.513 55.809 56.287 0.058 0.000 0.928 55 K CB 1.535 34.065 32.500 0.049 0.000 1.039 55 K HN 0.650 nan 8.250 nan 0.000 0.470 56 V N 0.944 120.870 119.914 0.020 0.000 3.040 56 V HA 0.585 4.707 4.120 0.003 0.000 0.312 56 V C -0.781 175.272 176.094 -0.069 0.000 1.115 56 V CA -1.276 61.009 62.300 -0.025 0.000 0.998 56 V CB 1.777 33.602 31.823 0.003 0.000 1.042 56 V HN 0.725 nan 8.190 nan 0.000 0.433 57 R N 1.924 122.308 120.500 -0.193 0.000 2.265 57 R HA 0.401 4.742 4.340 0.003 0.000 0.314 57 R C -0.289 175.946 176.300 -0.108 0.000 1.053 57 R CA -0.314 55.591 56.100 -0.324 0.000 0.931 57 R CB 1.209 30.985 30.300 -0.874 0.000 1.024 57 R HN 0.878 nan 8.270 nan 0.000 0.457 58 Q N 3.508 123.311 119.800 0.004 0.000 2.314 58 Q HA 0.136 4.478 4.340 0.003 0.000 0.257 58 Q C -1.370 174.604 176.000 -0.043 0.000 0.975 58 Q CA -0.251 55.574 55.803 0.036 0.000 0.933 58 Q CB 0.553 29.336 28.738 0.075 0.000 1.195 58 Q HN 0.480 nan 8.270 nan 0.000 0.426 59 Y N 2.386 122.750 120.300 0.107 0.000 2.360 59 Y HA 0.314 4.866 4.550 0.003 0.000 0.337 59 Y C -0.302 175.643 175.900 0.074 0.000 1.039 59 Y CA -0.889 57.276 58.100 0.109 0.000 1.109 59 Y CB 1.497 40.005 38.460 0.080 0.000 1.201 59 Y HN 0.619 nan 8.280 nan 0.000 0.458 60 D N 0.825 121.363 120.400 0.230 0.000 2.277 60 D HA 0.215 4.856 4.640 0.003 0.000 0.250 60 D C -0.486 175.889 176.300 0.125 0.000 1.032 60 D CA -0.466 53.619 54.000 0.142 0.000 0.947 60 D CB 0.879 41.736 40.800 0.095 0.000 1.159 60 D HN 0.501 nan 8.370 nan 0.000 0.460 61 Q N -0.064 119.787 119.800 0.085 0.000 2.423 61 Q HA -0.172 4.170 4.340 0.003 0.000 0.332 61 Q C -0.724 175.310 176.000 0.056 0.000 1.355 61 Q CA 0.275 56.116 55.803 0.063 0.000 0.947 61 Q CB -0.637 28.133 28.738 0.054 0.000 1.189 61 Q HN 0.338 nan 8.270 nan 0.000 0.418 62 I N 1.139 121.742 120.570 0.054 0.000 2.365 62 I HA 0.186 4.358 4.170 0.003 0.000 0.291 62 I C 0.398 176.527 176.117 0.019 0.000 1.004 62 I CA -0.690 60.626 61.300 0.028 0.000 1.311 62 I CB 0.945 38.956 38.000 0.018 0.000 1.401 62 I HN 0.189 nan 8.210 nan 0.000 0.491 63 L N 8.039 129.268 121.223 0.010 0.000 2.313 63 L HA 0.432 4.773 4.340 0.003 0.000 0.282 63 L C -0.319 176.554 176.870 0.005 0.000 1.092 63 L CA 0.427 55.273 54.840 0.011 0.000 0.831 63 L CB 0.089 42.154 42.059 0.009 0.000 1.159 63 L HN 0.335 nan 8.230 nan 0.000 0.442 64 I N 4.283 124.860 120.570 0.012 0.000 2.569 64 I HA 0.403 4.575 4.170 0.003 0.000 0.296 64 I C -0.443 175.688 176.117 0.023 0.000 1.028 64 I CA -0.743 60.564 61.300 0.011 0.000 1.082 64 I CB 2.052 40.058 38.000 0.010 0.000 1.264 64 I HN 0.584 nan 8.210 nan 0.000 0.429 65 E N 5.981 126.193 120.200 0.021 0.000 2.145 65 E HA 0.530 4.882 4.350 0.003 0.000 0.270 65 E C -1.359 175.269 176.600 0.048 0.000 0.906 65 E CA -0.599 55.823 56.400 0.036 0.000 0.761 65 E CB 1.495 31.209 29.700 0.023 0.000 1.116 65 E HN 0.461 nan 8.360 nan 0.000 0.408 66 I N 4.447 125.066 120.570 0.081 0.000 2.359 66 I HA 0.185 4.357 4.170 0.003 0.000 0.284 66 I C -0.214 176.002 176.117 0.165 0.000 1.018 66 I CA -0.845 60.505 61.300 0.083 0.000 1.173 66 I CB 1.080 39.107 38.000 0.045 0.000 1.326 66 I HN 0.697 nan 8.210 nan 0.000 0.462 67 C N 5.514 124.887 119.300 0.122 0.000 3.563 67 C HA -0.142 4.320 4.460 0.003 0.000 0.284 67 C C 1.703 176.786 174.990 0.155 0.000 1.356 67 C CA 0.588 59.695 59.018 0.148 0.000 2.166 67 C CB -2.676 25.170 27.740 0.176 0.000 1.399 67 C HN 1.317 nan 8.230 nan 0.000 0.583 68 G N -0.512 108.315 108.800 0.046 0.000 2.498 68 G HA2 -0.273 3.689 3.960 0.003 0.000 0.229 68 G HA3 -0.273 3.689 3.960 0.003 0.000 0.229 68 G C -0.193 174.609 174.900 -0.163 0.000 1.156 68 G CA 0.522 45.570 45.100 -0.086 0.000 0.680 68 G HN 0.935 nan 8.290 nan 0.000 0.512 69 H N 2.944 122.015 119.070 0.002 0.000 3.082 69 H HA 0.472 5.030 4.556 0.003 0.000 0.275 69 H C 0.961 176.290 175.328 0.002 0.000 1.032 69 H CA 0.910 56.959 56.048 0.002 0.000 1.477 69 H CB 0.497 30.261 29.762 0.003 0.000 1.520 69 H HN 0.770 nan 8.280 nan 0.000 0.521 70 K N 1.906 122.349 120.400 0.072 0.000 2.144 70 K HA 0.764 5.086 4.320 0.003 0.000 0.270 70 K C -0.709 175.930 176.600 0.065 0.000 1.005 70 K CA -1.016 55.307 56.287 0.061 0.000 0.932 70 K CB 1.564 34.080 32.500 0.027 0.000 1.021 70 K HN 0.503 nan 8.250 nan 0.000 0.462 71 A N 3.182 126.032 122.820 0.050 0.000 2.498 71 A HA 0.659 4.981 4.320 0.003 0.000 0.298 71 A C -1.543 176.059 177.584 0.030 0.000 1.075 71 A CA -0.999 51.063 52.037 0.040 0.000 0.714 71 A CB 1.306 20.328 19.000 0.037 0.000 1.299 71 A HN 0.827 nan 8.150 nan 0.000 0.407 72 I N 0.628 121.215 120.570 0.027 0.000 2.509 72 I HA 0.783 4.955 4.170 0.003 0.000 0.293 72 I C 0.331 176.465 176.117 0.029 0.000 1.020 72 I CA 0.556 61.872 61.300 0.027 0.000 1.088 72 I CB 2.087 40.103 38.000 0.026 0.000 1.267 72 I HN 1.170 nan 8.210 nan 0.000 0.430 73 G N 3.427 112.246 108.800 0.033 0.000 2.364 73 G HA2 0.203 4.165 3.960 0.003 0.000 0.286 73 G HA3 0.203 4.165 3.960 0.003 0.000 0.286 73 G C -1.264 173.667 174.900 0.052 0.000 1.241 73 G CA -0.570 44.553 45.100 0.038 0.000 0.887 73 G HN 0.442 nan 8.290 nan 0.000 0.484 74 T N 0.475 115.062 114.554 0.055 0.000 2.851 74 T HA 0.509 4.860 4.350 0.003 0.000 0.298 74 T C -0.155 174.589 174.700 0.074 0.000 0.977 74 T CA 0.072 62.218 62.100 0.075 0.000 1.126 74 T CB 1.259 70.168 68.868 0.069 0.000 0.916 74 T HN 0.539 nan 8.240 nan 0.000 0.529 75 V N 5.348 125.326 119.914 0.106 0.000 2.448 75 V HA 0.445 4.567 4.120 0.003 0.000 0.295 75 V C -0.132 176.048 176.094 0.143 0.000 1.025 75 V CA -0.869 61.488 62.300 0.095 0.000 0.859 75 V CB 1.522 33.380 31.823 0.060 0.000 0.988 75 V HN 0.698 nan 8.190 nan 0.000 0.431 76 L N 5.059 126.338 121.223 0.094 0.000 2.309 76 L HA 0.700 5.041 4.340 0.003 0.000 0.282 76 L C -0.605 176.307 176.870 0.069 0.000 1.036 76 L CA -0.793 54.101 54.840 0.090 0.000 0.806 76 L CB 1.781 43.870 42.059 0.050 0.000 1.220 76 L HN 0.312 nan 8.230 nan 0.000 0.429 77 V N 1.809 121.766 119.914 0.071 0.000 2.487 77 V HA 0.930 5.052 4.120 0.003 0.000 0.298 77 V C 0.321 176.398 176.094 -0.027 0.000 1.028 77 V CA -0.187 62.128 62.300 0.025 0.000 0.860 77 V CB 1.377 33.236 31.823 0.060 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.427 78 G N 5.113 113.895 108.800 -0.029 0.000 2.428 78 G HA2 0.454 4.416 3.960 0.003 0.000 0.304 78 G HA3 0.454 4.416 3.960 0.003 0.000 0.304 78 G C -3.128 171.756 174.900 -0.027 0.000 1.303 78 G CA -0.545 44.532 45.100 -0.038 0.000 0.825 78 G HN 0.375 nan 8.290 nan 0.000 0.484 79 P HA 0.178 nan 4.420 nan 0.000 0.225 79 P C 0.261 177.552 177.300 -0.015 0.000 1.768 79 P CA 0.281 63.371 63.100 -0.017 0.000 0.943 79 P CB -0.165 31.528 31.700 -0.012 0.000 1.936 80 T N 2.117 116.661 114.554 -0.017 0.000 2.897 80 T HA 0.226 4.578 4.350 0.003 0.000 0.294 80 T C -0.987 173.703 174.700 -0.017 0.000 1.004 80 T CA -1.893 60.197 62.100 -0.018 0.000 1.106 80 T CB 0.607 69.464 68.868 -0.019 0.000 0.949 80 T HN 0.081 nan 8.240 nan 0.000 0.520 81 P HA 0.073 nan 4.420 nan 0.000 0.223 81 P C 0.282 177.574 177.300 -0.013 0.000 1.151 81 P CA 0.512 63.603 63.100 -0.014 0.000 0.787 81 P CB 0.274 31.965 31.700 -0.014 0.000 0.788 82 V N -0.251 119.655 119.914 -0.015 0.000 3.087 82 V HA 0.360 4.481 4.120 0.003 0.000 0.306 82 V C -1.291 174.795 176.094 -0.014 0.000 1.187 82 V CA -1.151 61.142 62.300 -0.013 0.000 0.999 82 V CB 2.266 34.082 31.823 -0.012 0.000 1.049 82 V HN -0.160 nan 8.190 nan 0.000 0.431 83 N N 4.142 122.835 118.700 -0.012 0.000 2.513 83 N HA 0.451 5.193 4.740 0.003 0.000 0.268 83 N C -0.797 174.706 175.510 -0.011 0.000 1.180 83 N CA 0.321 53.363 53.050 -0.012 0.000 0.948 83 N CB 1.126 39.606 38.487 -0.012 0.000 1.083 83 N HN 0.583 nan 8.380 nan 0.000 0.455 84 I N 2.933 123.497 120.570 -0.011 0.000 2.478 84 I HA 0.266 4.438 4.170 0.003 0.000 0.287 84 I C -0.472 175.640 176.117 -0.009 0.000 1.042 84 I CA -0.718 60.575 61.300 -0.011 0.000 1.067 84 I CB 1.772 39.763 38.000 -0.015 0.000 1.233 84 I HN 0.167 nan 8.210 nan 0.000 0.431 85 I N 5.540 126.104 120.570 -0.009 0.000 2.304 85 I HA 0.387 4.558 4.170 0.003 0.000 0.291 85 I C 0.848 176.959 176.117 -0.010 0.000 1.018 85 I CA 0.010 61.306 61.300 -0.007 0.000 1.260 85 I CB 0.573 38.568 38.000 -0.008 0.000 1.390 85 I HN 0.590 nan 8.210 nan 0.000 0.475 86 G N 5.636 114.433 108.800 -0.006 0.000 2.557 86 G HA2 0.398 4.360 3.960 0.003 0.000 0.302 86 G HA3 0.398 4.360 3.960 0.003 0.000 0.302 86 G C 0.855 175.752 174.900 -0.005 0.000 1.311 86 G CA -0.558 44.538 45.100 -0.007 0.000 1.030 86 G HN 0.567 nan 8.290 nan 0.000 0.509 87 R N 0.125 120.622 120.500 -0.005 0.000 2.127 87 R HA -0.149 4.192 4.340 0.003 0.000 0.238 87 R C 2.456 178.755 176.300 -0.000 0.000 1.134 87 R CA 1.443 57.540 56.100 -0.004 0.000 0.975 87 R CB -0.209 30.089 30.300 -0.003 0.000 0.865 87 R HN 0.720 nan 8.270 nan 0.000 0.447 88 N N 1.393 120.095 118.700 0.004 0.000 2.137 88 N HA -0.217 4.525 4.740 0.003 0.000 0.190 88 N C 1.483 176.998 175.510 0.009 0.000 1.017 88 N CA 1.648 54.704 53.050 0.009 0.000 0.859 88 N CB -0.269 38.227 38.487 0.016 0.000 1.002 88 N HN 0.313 nan 8.380 nan 0.000 0.428 89 L N -0.365 120.861 121.223 0.005 0.000 2.515 89 L HA 0.225 4.567 4.340 0.003 0.000 0.223 89 L C 2.447 179.312 176.870 -0.009 0.000 1.079 89 L CA -0.077 54.765 54.840 0.003 0.000 0.857 89 L CB -0.089 41.974 42.059 0.006 0.000 1.050 89 L HN -0.007 nan 8.230 nan 0.000 0.476 90 L N 0.252 121.466 121.223 -0.014 0.000 2.042 90 L HA -0.215 4.127 4.340 0.003 0.000 0.210 90 L C 2.854 179.707 176.870 -0.030 0.000 1.076 90 L CA 2.075 56.898 54.840 -0.028 0.000 0.749 90 L CB -1.036 41.009 42.059 -0.024 0.000 0.893 90 L HN 0.453 nan 8.230 nan 0.000 0.432 91 T N -3.385 111.159 114.554 -0.016 0.000 2.759 91 T HA -0.237 4.115 4.350 0.003 0.000 0.269 91 T C 1.825 176.518 174.700 -0.012 0.000 1.042 91 T CA 1.004 63.097 62.100 -0.013 0.000 1.140 91 T CB -0.289 68.576 68.868 -0.004 0.000 0.864 91 T HN 0.272 nan 8.240 nan 0.000 0.455 92 Q N 1.464 121.260 119.800 -0.006 0.000 2.167 92 Q HA 0.083 4.424 4.340 0.003 0.000 0.202 92 Q C 2.431 178.433 176.000 0.003 0.000 0.970 92 Q CA 1.206 57.012 55.803 0.004 0.000 0.855 92 Q CB -0.536 28.210 28.738 0.013 0.000 0.911 92 Q HN 0.919 nan 8.270 nan 0.000 0.438 93 I N -3.470 117.082 120.570 -0.030 0.000 3.810 93 I HA 0.348 4.520 4.170 0.003 0.000 0.322 93 I C 0.801 176.844 176.117 -0.124 0.000 1.288 93 I CA 0.557 61.801 61.300 -0.094 0.000 1.143 93 I CB -0.344 37.530 38.000 -0.210 0.000 1.012 93 I HN 0.132 nan 8.210 nan 0.000 0.423 94 G N 1.199 109.963 108.800 -0.060 0.000 2.160 94 G HA2 -0.325 3.637 3.960 0.003 0.000 0.251 94 G HA3 -0.325 3.637 3.960 0.003 0.000 0.251 94 G C 0.331 175.196 174.900 -0.059 0.000 1.008 94 G CA 0.118 45.189 45.100 -0.049 0.000 0.724 94 G HN 0.606 nan 8.290 nan 0.000 0.514 95 C N 2.162 121.421 119.300 -0.069 0.000 2.648 95 C HA 0.670 5.132 4.460 0.003 0.000 0.415 95 C C 1.343 176.315 174.990 -0.030 0.000 1.366 95 C CA 0.834 59.818 59.018 -0.057 0.000 1.756 95 C CB -0.823 26.881 27.740 -0.060 0.000 2.549 95 C HN 1.005 nan 8.230 nan 0.000 0.597 96 T N 4.396 118.936 114.554 -0.023 0.000 2.907 96 T HA 0.639 4.991 4.350 0.003 0.000 0.290 96 T C -0.936 173.769 174.700 0.009 0.000 1.066 96 T CA -0.926 61.170 62.100 -0.007 0.000 1.012 96 T CB 1.355 70.218 68.868 -0.008 0.000 1.184 96 T HN 0.434 nan 8.240 nan 0.000 0.522 97 L N 2.141 123.383 121.223 0.032 0.000 2.287 97 L HA 0.612 4.954 4.340 0.003 0.000 0.287 97 L C -1.057 175.889 176.870 0.127 0.000 1.022 97 L CA -0.449 54.439 54.840 0.079 0.000 0.814 97 L CB 0.731 42.848 42.059 0.097 0.000 1.217 97 L HN 0.781 nan 8.230 nan 0.000 0.420 98 N N 4.858 123.645 118.700 0.146 0.000 2.314 98 N HA 0.779 5.521 4.740 0.003 0.000 0.294 98 N C -1.161 174.523 175.510 0.289 0.000 1.029 98 N CA -0.352 52.772 53.050 0.122 0.000 0.845 98 N CB 1.651 40.158 38.487 0.034 0.000 1.321 98 N HN 0.378 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574