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 1ajx_1_B 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.658 120.472 119.800 0.022 0.000 2.333 2 Q HA 0.716 5.066 4.340 0.016 0.000 0.267 2 Q C -1.219 174.798 176.000 0.028 0.000 1.012 2 Q CA -0.749 55.067 55.803 0.022 0.000 0.824 2 Q CB 1.370 30.126 28.738 0.030 0.000 1.290 2 Q HN 0.414 nan 8.270 nan 0.000 0.449 3 I N 3.378 123.962 120.570 0.022 0.000 2.436 3 I HA 0.333 4.512 4.170 0.016 0.000 0.289 3 I C 0.217 176.348 176.117 0.023 0.000 1.010 3 I CA -0.788 60.528 61.300 0.025 0.000 1.098 3 I CB 2.096 40.100 38.000 0.008 0.000 1.266 3 I HN 0.741 nan 8.210 nan 0.000 0.434 4 T N 3.160 117.745 114.554 0.052 0.000 2.862 4 T HA 0.565 4.924 4.350 0.016 0.000 0.276 4 T C 0.329 174.997 174.700 -0.054 0.000 0.974 4 T CA -0.700 61.417 62.100 0.029 0.000 0.966 4 T CB 1.468 70.465 68.868 0.215 0.000 1.072 4 T HN 0.473 nan 8.240 nan 0.000 0.538 5 L N -0.380 120.691 121.223 -0.253 0.000 2.965 5 L HA 0.344 4.694 4.340 0.016 0.000 0.254 5 L C 0.842 177.515 176.870 -0.329 0.000 1.220 5 L CA -0.535 54.140 54.840 -0.275 0.000 1.023 5 L CB -0.231 41.656 42.059 -0.287 0.000 1.355 5 L HN 0.742 nan 8.230 nan 0.000 0.545 6 W N -0.001 121.295 121.300 -0.007 0.000 2.519 6 W HA 0.006 4.675 4.660 0.016 0.000 0.266 6 W C 1.216 177.730 176.519 -0.008 0.000 1.253 6 W CA -0.032 57.308 57.345 -0.008 0.000 1.274 6 W CB 0.138 29.595 29.460 -0.006 0.000 1.114 6 W HN 0.146 nan 8.180 nan 0.000 0.596 7 Q N -0.614 119.280 119.800 0.156 0.000 2.416 7 Q HA 0.398 4.748 4.340 0.016 0.000 0.279 7 Q C -0.264 175.754 176.000 0.031 0.000 1.101 7 Q CA -1.033 54.824 55.803 0.090 0.000 0.830 7 Q CB 1.097 29.891 28.738 0.093 0.000 1.402 7 Q HN -0.102 nan 8.270 nan 0.000 0.445 8 R N 1.859 122.370 120.500 0.017 0.000 2.537 8 R HA 0.161 4.510 4.340 0.016 0.000 0.280 8 R C -1.782 174.518 176.300 -0.000 0.000 1.058 8 R CA -1.118 54.981 56.100 -0.002 0.000 1.057 8 R CB 0.161 30.460 30.300 -0.003 0.000 0.973 8 R HN 0.357 nan 8.270 nan 0.000 0.438 9 P HA 0.017 nan 4.420 nan 0.000 0.231 9 P C -0.737 176.559 177.300 -0.006 0.000 1.756 9 P CA 0.258 63.352 63.100 -0.009 0.000 0.990 9 P CB -0.012 31.676 31.700 -0.021 0.000 1.973 10 L N 2.025 123.249 121.223 0.001 0.000 2.331 10 L HA 0.358 4.707 4.340 0.016 0.000 0.278 10 L C 0.893 177.766 176.870 0.004 0.000 1.106 10 L CA -0.547 54.294 54.840 0.001 0.000 0.824 10 L CB 1.208 43.269 42.059 0.003 0.000 1.142 10 L HN 0.084 nan 8.230 nan 0.000 0.443 11 V N -0.596 119.320 119.914 0.003 0.000 3.130 11 V HA 0.613 4.742 4.120 0.016 0.000 0.310 11 V C -0.156 175.943 176.094 0.008 0.000 1.158 11 V CA -0.697 61.607 62.300 0.008 0.000 1.029 11 V CB 1.893 33.720 31.823 0.007 0.000 1.057 11 V HN 0.605 nan 8.190 nan 0.000 0.436 12 T N 3.736 118.298 114.554 0.012 0.000 2.845 12 T HA 0.731 5.090 4.350 0.016 0.000 0.288 12 T C -0.071 174.637 174.700 0.014 0.000 0.980 12 T CA 0.011 62.117 62.100 0.010 0.000 1.071 12 T CB 0.719 69.593 68.868 0.011 0.000 0.941 12 T HN 0.924 nan 8.240 nan 0.000 0.487 13 I N -0.364 120.210 120.570 0.008 0.000 2.740 13 I HA 0.746 4.925 4.170 0.016 0.000 0.303 13 I C -0.640 175.479 176.117 0.004 0.000 1.044 13 I CA -1.246 60.059 61.300 0.010 0.000 1.064 13 I CB 2.181 40.184 38.000 0.004 0.000 1.249 13 I HN 0.347 nan 8.210 nan 0.000 0.433 14 K N 5.056 125.459 120.400 0.004 0.000 2.413 14 K HA 0.697 5.027 4.320 0.016 0.000 0.257 14 K C -1.821 174.774 176.600 -0.007 0.000 0.946 14 K CA -0.667 55.619 56.287 -0.002 0.000 0.823 14 K CB 2.081 34.581 32.500 0.000 0.000 1.109 14 K HN 0.826 nan 8.250 nan 0.000 0.427 15 I N 2.658 123.219 120.570 -0.016 0.000 2.607 15 I HA 0.353 4.532 4.170 0.016 0.000 0.290 15 I C 0.228 176.326 176.117 -0.033 0.000 1.129 15 I CA 0.077 61.362 61.300 -0.025 0.000 1.042 15 I CB 1.787 39.767 38.000 -0.033 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.738 113.518 108.800 -0.034 0.000 2.305 16 G HA2 -0.109 3.860 3.960 0.016 0.000 0.287 16 G HA3 -0.109 3.860 3.960 0.016 0.000 0.287 16 G C 1.032 175.917 174.900 -0.025 0.000 1.036 16 G CA 0.498 45.577 45.100 -0.035 0.000 0.887 16 G HN 2.075 nan 8.290 nan 0.000 0.505 17 G N -1.685 107.104 108.800 -0.018 0.000 2.189 17 G HA2 -0.160 3.809 3.960 0.016 0.000 0.267 17 G HA3 -0.160 3.809 3.960 0.016 0.000 0.267 17 G C 0.423 175.315 174.900 -0.014 0.000 0.975 17 G CA 1.673 46.765 45.100 -0.014 0.000 0.644 17 G HN 1.991 nan 8.290 nan 0.000 0.537 18 Q N -0.301 119.489 119.800 -0.017 0.000 2.351 18 Q HA 0.797 5.147 4.340 0.016 0.000 0.273 18 Q C -0.515 175.477 176.000 -0.013 0.000 1.077 18 Q CA -1.196 54.598 55.803 -0.015 0.000 0.843 18 Q CB 1.927 30.654 28.738 -0.019 0.000 1.367 18 Q HN 0.303 nan 8.270 nan 0.000 0.449 19 L N 1.378 122.595 121.223 -0.010 0.000 2.307 19 L HA 0.577 4.927 4.340 0.016 0.000 0.282 19 L C -0.141 176.723 176.870 -0.009 0.000 1.051 19 L CA -0.513 54.323 54.840 -0.007 0.000 0.804 19 L CB 1.230 43.287 42.059 -0.004 0.000 1.197 19 L HN 0.629 nan 8.230 nan 0.000 0.431 20 K N 1.761 122.156 120.400 -0.008 0.000 2.509 20 K HA 0.447 4.776 4.320 0.016 0.000 0.266 20 K C -1.313 175.283 176.600 -0.006 0.000 0.987 20 K CA -0.885 55.396 56.287 -0.010 0.000 0.868 20 K CB 2.893 35.384 32.500 -0.015 0.000 1.421 20 K HN 0.455 nan 8.250 nan 0.000 0.444 21 E N 0.528 120.724 120.200 -0.006 0.000 2.191 21 E HA 0.643 5.003 4.350 0.016 0.000 0.274 21 E C -1.618 174.979 176.600 -0.006 0.000 0.948 21 E CA -0.643 55.754 56.400 -0.004 0.000 0.802 21 E CB 1.625 31.323 29.700 -0.003 0.000 1.137 21 E HN 0.621 nan 8.360 nan 0.000 0.397 22 A N 3.271 126.088 122.820 -0.005 0.000 2.594 22 A HA 0.562 4.892 4.320 0.016 0.000 0.291 22 A C -1.908 175.671 177.584 -0.008 0.000 1.105 22 A CA -0.750 51.282 52.037 -0.008 0.000 0.694 22 A CB 1.305 20.301 19.000 -0.008 0.000 1.291 22 A HN 0.527 nan 8.150 nan 0.000 0.410 23 L N 0.996 122.213 121.223 -0.011 0.000 2.295 23 L HA 0.598 4.947 4.340 0.016 0.000 0.285 23 L C -0.853 176.008 176.870 -0.016 0.000 1.035 23 L CA -0.308 54.524 54.840 -0.014 0.000 0.806 23 L CB 0.918 42.967 42.059 -0.016 0.000 1.214 23 L HN 0.580 nan 8.230 nan 0.000 0.426 24 L N 4.887 126.100 121.223 -0.018 0.000 2.315 24 L HA 0.336 4.685 4.340 0.016 0.000 0.283 24 L C -0.477 176.379 176.870 -0.024 0.000 1.089 24 L CA -0.083 54.744 54.840 -0.021 0.000 0.833 24 L CB 0.524 42.569 42.059 -0.025 0.000 1.170 24 L HN 0.563 nan 8.230 nan 0.000 0.442 25 D N 1.885 122.272 120.400 -0.022 0.000 2.440 25 D HA 0.109 4.758 4.640 0.016 0.000 0.252 25 D C 1.045 177.332 176.300 -0.021 0.000 1.180 25 D CA -0.378 53.608 54.000 -0.024 0.000 0.894 25 D CB 1.602 42.388 40.800 -0.024 0.000 1.111 25 D HN 0.592 nan 8.370 nan 0.000 0.544 26 T N -0.202 114.339 114.554 -0.022 0.000 3.072 26 T HA 0.057 4.417 4.350 0.016 0.000 0.266 26 T C 1.699 176.389 174.700 -0.016 0.000 1.127 26 T CA 0.733 62.824 62.100 -0.016 0.000 1.107 26 T CB 0.130 68.991 68.868 -0.012 0.000 0.910 26 T HN 0.292 nan 8.240 nan 0.000 0.513 27 G N 0.836 109.623 108.800 -0.022 0.000 2.712 27 G HA2 0.450 4.420 3.960 0.016 0.000 0.212 27 G HA3 0.450 4.420 3.960 0.016 0.000 0.212 27 G C 0.572 175.459 174.900 -0.023 0.000 1.142 27 G CA 0.059 45.145 45.100 -0.023 0.000 0.789 27 G HN 0.804 nan 8.290 nan 0.000 0.535 28 A N 0.674 123.481 122.820 -0.021 0.000 2.276 28 A HA 0.489 4.818 4.320 0.016 0.000 0.300 28 A C 0.783 178.360 177.584 -0.012 0.000 1.235 28 A CA -0.412 51.613 52.037 -0.020 0.000 0.867 28 A CB 0.611 19.599 19.000 -0.021 0.000 1.137 28 A HN 0.062 nan 8.150 nan 0.000 0.527 29 D N 1.045 121.440 120.400 -0.008 0.000 2.144 29 D HA -0.060 4.589 4.640 0.016 0.000 0.199 29 D C 0.099 176.401 176.300 0.004 0.000 0.984 29 D CA 1.557 55.557 54.000 0.000 0.000 0.834 29 D CB 0.257 41.060 40.800 0.005 0.000 0.955 29 D HN 0.619 nan 8.370 nan 0.000 0.465 30 D N -0.738 119.664 120.400 0.004 0.000 2.414 30 D HA 0.258 4.907 4.640 0.016 0.000 0.241 30 D C -0.372 175.932 176.300 0.007 0.000 1.008 30 D CA -0.319 53.687 54.000 0.011 0.000 1.001 30 D CB 1.587 42.397 40.800 0.018 0.000 1.277 30 D HN -0.264 nan 8.370 nan 0.000 0.538 31 T N 0.597 115.159 114.554 0.014 0.000 2.744 31 T HA 0.445 4.804 4.350 0.016 0.000 0.291 31 T C -0.174 174.535 174.700 0.014 0.000 0.957 31 T CA -0.472 61.635 62.100 0.011 0.000 1.002 31 T CB 0.792 69.669 68.868 0.015 0.000 0.919 31 T HN 0.031 nan 8.240 nan 0.000 0.468 32 V N 5.516 125.433 119.914 0.004 0.000 2.483 32 V HA 0.509 4.638 4.120 0.016 0.000 0.297 32 V C -0.295 175.795 176.094 -0.006 0.000 1.027 32 V CA -0.891 61.410 62.300 0.002 0.000 0.855 32 V CB 1.552 33.371 31.823 -0.006 0.000 0.995 32 V HN 0.733 nan 8.190 nan 0.000 0.424 33 L N 2.879 124.097 121.223 -0.008 0.000 2.322 33 L HA 0.609 4.958 4.340 0.016 0.000 0.269 33 L C 0.424 177.279 176.870 -0.025 0.000 1.012 33 L CA -0.829 53.999 54.840 -0.019 0.000 0.815 33 L CB 2.060 44.103 42.059 -0.027 0.000 1.295 33 L HN 0.611 nan 8.230 nan 0.000 0.438 34 E N 0.374 120.557 120.200 -0.028 0.000 2.409 34 E HA -0.001 4.359 4.350 0.016 0.000 0.257 34 E C -0.445 176.131 176.600 -0.041 0.000 1.150 34 E CA -0.398 55.984 56.400 -0.031 0.000 0.942 34 E CB 0.414 30.097 29.700 -0.028 0.000 0.979 34 E HN 0.320 nan 8.360 nan 0.000 0.447 35 E N 2.008 122.183 120.200 -0.043 0.000 2.820 35 E HA -0.075 4.284 4.350 0.016 0.000 0.251 35 E C -0.718 175.848 176.600 -0.057 0.000 0.944 35 E CA 0.930 57.299 56.400 -0.052 0.000 0.955 35 E CB -0.084 29.589 29.700 -0.046 0.000 0.904 35 E HN 0.451 nan 8.360 nan 0.000 0.513 36 M N 1.182 120.737 119.600 -0.074 0.000 2.949 36 M HA 0.429 4.918 4.480 0.016 0.000 0.270 36 M C -1.079 175.153 176.300 -0.112 0.000 1.221 36 M CA -0.963 54.286 55.300 -0.084 0.000 0.818 36 M CB 1.538 34.083 32.600 -0.091 0.000 1.635 36 M HN 0.268 nan 8.290 nan 0.000 0.492 37 S N 1.316 116.951 115.700 -0.108 0.000 2.442 37 S HA 0.814 5.293 4.470 0.016 0.000 0.297 37 S C -0.937 173.543 174.600 -0.199 0.000 1.131 37 S CA -0.648 57.481 58.200 -0.118 0.000 1.092 37 S CB 0.817 63.983 63.200 -0.057 0.000 0.998 37 S HN 0.704 nan 8.310 nan 0.000 0.478 38 L N 3.307 124.328 121.223 -0.336 0.000 2.309 38 L HA 0.696 5.046 4.340 0.016 0.000 0.261 38 L C -2.145 174.600 176.870 -0.210 0.000 1.021 38 L CA -2.365 52.206 54.840 -0.448 0.000 0.823 38 L CB 2.470 43.919 42.059 -1.016 0.000 1.366 38 L HN 0.598 nan 8.230 nan 0.000 0.423 39 P HA 0.521 nan 4.420 nan 0.000 0.284 39 P C -0.262 177.163 177.300 0.209 0.000 1.258 39 P CA 0.099 63.237 63.100 0.064 0.000 0.824 39 P CB 1.923 33.642 31.700 0.033 0.000 1.038 40 G N 1.484 110.417 108.800 0.222 0.000 2.526 40 G HA2 -0.109 3.860 3.960 0.016 0.000 0.250 40 G HA3 -0.109 3.860 3.960 0.016 0.000 0.250 40 G C -0.888 174.176 174.900 0.273 0.000 1.289 40 G CA -0.893 44.344 45.100 0.228 0.000 0.947 40 G HN 0.710 nan 8.290 nan 0.000 0.517 41 R N -0.189 120.401 120.500 0.151 0.000 2.528 41 R HA 0.602 4.951 4.340 0.016 0.000 0.271 41 R C 0.172 176.465 176.300 -0.012 0.000 1.056 41 R CA -0.061 56.063 56.100 0.040 0.000 1.117 41 R CB 0.984 31.254 30.300 -0.050 0.000 1.085 41 R HN 0.735 nan 8.270 nan 0.000 0.530 42 W N 0.686 121.808 121.300 -0.297 0.000 2.882 42 W HA 0.579 5.243 4.660 0.007 0.000 0.345 42 W C -1.238 175.125 176.519 -0.260 0.000 1.125 42 W CA -1.019 56.021 57.345 -0.508 0.000 1.167 42 W CB 0.725 29.685 29.460 -0.833 0.000 1.431 42 W HN 0.297 nan 8.180 nan 0.000 0.543 43 K N 1.951 122.375 120.400 0.040 0.000 2.340 43 K HA 0.502 4.831 4.320 0.016 0.000 0.244 43 K C -2.454 174.280 176.600 0.224 0.000 0.973 43 K CA -1.722 54.543 56.287 -0.036 0.000 0.828 43 K CB 2.777 35.261 32.500 -0.028 0.000 1.226 43 K HN 0.092 nan 8.250 nan 0.000 0.437 44 P HA 0.250 nan 4.420 nan 0.000 0.282 44 P C -1.532 175.851 177.300 0.137 0.000 1.249 44 P CA -0.435 62.810 63.100 0.242 0.000 0.806 44 P CB 1.312 33.108 31.700 0.161 0.000 0.984 45 K N 2.021 122.500 120.400 0.132 0.000 2.546 45 K HA 0.548 4.877 4.320 0.016 0.000 0.264 45 K C -1.238 175.422 176.600 0.100 0.000 0.937 45 K CA -0.620 55.725 56.287 0.096 0.000 0.833 45 K CB 1.707 34.257 32.500 0.084 0.000 1.378 45 K HN 0.330 nan 8.250 nan 0.000 0.432 46 M N 5.660 125.327 119.600 0.112 0.000 2.243 46 M HA 0.442 4.932 4.480 0.016 0.000 0.324 46 M C -0.611 175.805 176.300 0.193 0.000 1.031 46 M CA -0.838 54.560 55.300 0.163 0.000 0.949 46 M CB 1.403 34.109 32.600 0.178 0.000 1.615 46 M HN 0.651 nan 8.290 nan 0.000 0.430 47 I N -0.344 120.319 120.570 0.154 0.000 2.509 47 I HA 0.829 5.008 4.170 0.016 0.000 0.293 47 I C 0.066 176.078 176.117 -0.176 0.000 1.020 47 I CA -0.814 60.514 61.300 0.048 0.000 1.088 47 I CB 2.048 40.045 38.000 -0.004 0.000 1.267 47 I HN 0.679 nan 8.210 nan 0.000 0.430 48 G N 3.658 112.210 108.800 -0.415 0.000 2.320 48 G HA2 0.591 4.560 3.960 0.016 0.000 0.300 48 G HA3 0.591 4.560 3.960 0.016 0.000 0.300 48 G C -0.100 174.490 174.900 -0.516 0.000 1.126 48 G CA -0.297 44.153 45.100 -1.083 0.000 0.896 48 G HN 1.051 nan 8.290 nan 0.000 0.436 49 G N 0.850 109.372 108.800 -0.464 0.000 2.938 49 G HA2 0.423 4.392 3.960 0.016 0.000 0.258 49 G HA3 0.423 4.392 3.960 0.016 0.000 0.258 49 G C 0.637 175.418 174.900 -0.200 0.000 1.356 49 G CA -0.603 44.354 45.100 -0.239 0.000 1.052 49 G HN 0.436 nan 8.290 nan 0.000 0.550 50 I N 0.266 120.762 120.570 -0.123 0.000 2.439 50 I HA 0.118 4.297 4.170 0.016 0.000 0.251 50 I C 2.429 178.503 176.117 -0.072 0.000 1.139 50 I CA 1.632 62.880 61.300 -0.086 0.000 1.438 50 I CB 0.002 37.966 38.000 -0.059 0.000 1.085 50 I HN 0.459 nan 8.210 nan 0.000 0.427 51 G N -0.746 108.011 108.800 -0.073 0.000 3.284 51 G HA2 0.524 4.494 3.960 0.016 0.000 0.236 51 G HA3 0.524 4.494 3.960 0.016 0.000 0.236 51 G C 0.619 175.497 174.900 -0.036 0.000 1.158 51 G CA 0.396 45.470 45.100 -0.043 0.000 0.774 51 G HN 0.731 nan 8.290 nan 0.000 0.545 52 G N -0.644 108.097 108.800 -0.097 0.000 2.298 52 G HA2 0.152 4.122 3.960 0.016 0.000 0.309 52 G HA3 0.152 4.122 3.960 0.016 0.000 0.309 52 G C -1.156 173.567 174.900 -0.295 0.000 1.279 52 G CA -1.137 43.928 45.100 -0.059 0.000 1.042 52 G HN 0.153 nan 8.290 nan 0.000 0.480 53 F N 0.763 120.714 119.950 0.003 0.000 2.422 53 F HA 0.782 5.316 4.527 0.012 0.000 0.333 53 F C 0.969 176.771 175.800 0.004 0.000 1.095 53 F CA -0.461 57.542 58.000 0.005 0.000 1.038 53 F CB 1.701 40.705 39.000 0.007 0.000 1.156 53 F HN 0.619 nan 8.300 nan 0.000 0.483 54 I N -0.625 120.005 120.570 0.100 0.000 2.689 54 I HA 0.566 4.746 4.170 0.016 0.000 0.299 54 I C -1.073 175.096 176.117 0.088 0.000 1.059 54 I CA -0.977 60.365 61.300 0.070 0.000 1.055 54 I CB 2.095 40.103 38.000 0.013 0.000 1.243 54 I HN 0.331 nan 8.210 nan 0.000 0.425 55 K N 4.091 124.533 120.400 0.070 0.000 2.156 55 K HA 0.702 5.031 4.320 0.016 0.000 0.271 55 K C -0.752 175.865 176.600 0.028 0.000 0.995 55 K CA -0.601 55.727 56.287 0.068 0.000 0.890 55 K CB 2.016 34.559 32.500 0.072 0.000 1.073 55 K HN 0.679 nan 8.250 nan 0.000 0.454 56 V N 0.247 120.177 119.914 0.027 0.000 3.167 56 V HA 0.611 4.741 4.120 0.016 0.000 0.310 56 V C -0.790 175.275 176.094 -0.049 0.000 1.207 56 V CA -1.330 60.956 62.300 -0.024 0.000 1.059 56 V CB 1.885 33.709 31.823 0.003 0.000 1.079 56 V HN 0.689 nan 8.190 nan 0.000 0.446 57 R N 1.204 121.611 120.500 -0.154 0.000 2.393 57 R HA 0.544 4.893 4.340 0.016 0.000 0.310 57 R C -0.787 175.488 176.300 -0.042 0.000 0.968 57 R CA -0.489 55.467 56.100 -0.240 0.000 0.867 57 R CB 1.910 31.738 30.300 -0.787 0.000 1.124 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.130 122.949 119.800 0.031 0.000 2.314 58 Q HA 0.254 4.603 4.340 0.016 0.000 0.259 58 Q C -1.522 174.428 176.000 -0.082 0.000 0.951 58 Q CA -0.533 55.293 55.803 0.039 0.000 0.909 58 Q CB 0.862 29.641 28.738 0.069 0.000 1.236 58 Q HN 0.508 nan 8.270 nan 0.000 0.444 59 Y N 2.044 122.408 120.300 0.107 0.000 2.377 59 Y HA 0.351 4.909 4.550 0.013 0.000 0.339 59 Y C -0.308 175.633 175.900 0.068 0.000 1.011 59 Y CA -0.848 57.314 58.100 0.103 0.000 1.093 59 Y CB 1.606 40.111 38.460 0.075 0.000 1.201 59 Y HN 0.612 nan 8.280 nan 0.000 0.455 60 D N 1.271 121.787 120.400 0.193 0.000 2.326 60 D HA 0.183 4.832 4.640 0.016 0.000 0.251 60 D C -0.369 175.999 176.300 0.113 0.000 1.023 60 D CA -0.555 53.520 54.000 0.125 0.000 0.966 60 D CB 1.161 42.008 40.800 0.079 0.000 1.156 60 D HN 0.568 nan 8.370 nan 0.000 0.494 61 Q N -0.220 119.627 119.800 0.079 0.000 2.439 61 Q HA -0.170 4.179 4.340 0.016 0.000 0.325 61 Q C -0.782 175.254 176.000 0.059 0.000 1.372 61 Q CA 0.322 56.162 55.803 0.061 0.000 0.909 61 Q CB -0.605 28.164 28.738 0.051 0.000 1.167 61 Q HN 0.332 nan 8.270 nan 0.000 0.418 62 I N 1.234 121.839 120.570 0.059 0.000 2.385 62 I HA 0.218 4.398 4.170 0.016 0.000 0.294 62 I C 0.329 176.461 176.117 0.024 0.000 0.988 62 I CA -0.736 60.587 61.300 0.037 0.000 1.265 62 I CB 1.165 39.183 38.000 0.029 0.000 1.388 62 I HN 0.214 nan 8.210 nan 0.000 0.480 63 L N 8.209 129.440 121.223 0.013 0.000 2.319 63 L HA 0.513 4.863 4.340 0.016 0.000 0.280 63 L C -0.529 176.344 176.870 0.005 0.000 1.099 63 L CA 0.314 55.161 54.840 0.011 0.000 0.828 63 L CB 0.601 42.665 42.059 0.009 0.000 1.150 63 L HN 0.558 nan 8.230 nan 0.000 0.442 64 I N 4.380 124.956 120.570 0.011 0.000 2.569 64 I HA 0.393 4.573 4.170 0.016 0.000 0.290 64 I C -1.149 174.981 176.117 0.021 0.000 1.088 64 I CA -0.451 60.855 61.300 0.010 0.000 1.047 64 I CB 1.671 39.676 38.000 0.008 0.000 1.237 64 I HN 0.777 nan 8.210 nan 0.000 0.421 65 E N 7.861 128.074 120.200 0.021 0.000 2.175 65 E HA 0.518 4.877 4.350 0.016 0.000 0.278 65 E C -1.538 175.090 176.600 0.047 0.000 0.969 65 E CA -0.663 55.758 56.400 0.035 0.000 0.796 65 E CB 1.423 31.135 29.700 0.020 0.000 1.104 65 E HN 0.610 nan 8.360 nan 0.000 0.395 66 I N 4.441 125.060 120.570 0.082 0.000 2.411 66 I HA 0.177 4.357 4.170 0.016 0.000 0.284 66 I C -0.223 175.971 176.117 0.129 0.000 1.012 66 I CA -0.796 60.547 61.300 0.071 0.000 1.119 66 I CB 1.375 39.399 38.000 0.040 0.000 1.261 66 I HN 0.746 nan 8.210 nan 0.000 0.448 67 C N 5.314 124.674 119.300 0.099 0.000 4.235 67 C HA -0.159 4.310 4.460 0.016 0.000 0.301 67 C C 1.642 176.758 174.990 0.210 0.000 1.409 67 C CA 0.735 59.834 59.018 0.136 0.000 2.024 67 C CB -2.539 25.276 27.740 0.126 0.000 1.286 67 C HN 1.327 nan 8.230 nan 0.000 0.746 68 G N -1.287 107.575 108.800 0.105 0.000 2.179 68 G HA2 -0.249 3.720 3.960 0.016 0.000 0.260 68 G HA3 -0.249 3.720 3.960 0.016 0.000 0.260 68 G C -0.317 174.512 174.900 -0.118 0.000 0.977 68 G CA 0.695 45.792 45.100 -0.006 0.000 0.641 68 G HN 0.881 nan 8.290 nan 0.000 0.533 69 H N 0.832 119.903 119.070 0.002 0.000 2.517 69 H HA 0.564 5.129 4.556 0.015 0.000 0.317 69 H C 0.350 175.680 175.328 0.002 0.000 1.080 69 H CA -0.291 55.758 56.048 0.002 0.000 1.301 69 H CB 0.984 30.748 29.762 0.003 0.000 1.425 69 H HN 0.173 nan 8.280 nan 0.000 0.471 70 K N 2.389 122.822 120.400 0.055 0.000 2.276 70 K HA 0.621 4.950 4.320 0.016 0.000 0.285 70 K C -0.439 176.193 176.600 0.055 0.000 1.062 70 K CA -0.493 55.818 56.287 0.041 0.000 0.918 70 K CB 1.177 33.684 32.500 0.011 0.000 1.055 70 K HN 0.652 nan 8.250 nan 0.000 0.477 71 A N 3.989 126.838 122.820 0.048 0.000 2.380 71 A HA 0.746 5.076 4.320 0.016 0.000 0.315 71 A C -0.714 176.889 177.584 0.031 0.000 1.101 71 A CA -0.867 51.195 52.037 0.042 0.000 0.771 71 A CB 0.889 19.913 19.000 0.041 0.000 1.287 71 A HN 0.709 nan 8.150 nan 0.000 0.436 72 I N 1.333 121.921 120.570 0.029 0.000 2.468 72 I HA 0.640 4.819 4.170 0.016 0.000 0.285 72 I C 0.439 176.575 176.117 0.032 0.000 1.039 72 I CA -0.177 61.141 61.300 0.029 0.000 1.074 72 I CB 1.884 39.900 38.000 0.026 0.000 1.228 72 I HN 0.915 nan 8.210 nan 0.000 0.436 73 G N 3.344 112.166 108.800 0.037 0.000 2.494 73 G HA2 0.352 4.322 3.960 0.016 0.000 0.308 73 G HA3 0.352 4.322 3.960 0.016 0.000 0.308 73 G C -1.236 173.697 174.900 0.055 0.000 1.263 73 G CA -0.423 44.702 45.100 0.041 0.000 0.840 73 G HN 0.283 nan 8.290 nan 0.000 0.479 74 T N 0.489 115.077 114.554 0.057 0.000 2.794 74 T HA 0.524 4.884 4.350 0.016 0.000 0.296 74 T C -0.273 174.474 174.700 0.078 0.000 0.949 74 T CA 0.058 62.204 62.100 0.076 0.000 1.101 74 T CB 1.214 70.121 68.868 0.065 0.000 0.905 74 T HN 0.498 nan 8.240 nan 0.000 0.516 75 V N 5.015 124.997 119.914 0.113 0.000 2.656 75 V HA 0.504 4.634 4.120 0.016 0.000 0.307 75 V C -0.323 175.857 176.094 0.144 0.000 1.051 75 V CA -0.943 61.415 62.300 0.096 0.000 0.893 75 V CB 1.859 33.721 31.823 0.064 0.000 0.999 75 V HN 0.709 nan 8.190 nan 0.000 0.426 76 L N 4.383 125.665 121.223 0.098 0.000 2.325 76 L HA 0.783 5.132 4.340 0.016 0.000 0.278 76 L C -0.793 176.119 176.870 0.070 0.000 1.023 76 L CA -0.927 53.971 54.840 0.098 0.000 0.811 76 L CB 1.924 44.017 42.059 0.056 0.000 1.249 76 L HN 0.312 nan 8.230 nan 0.000 0.431 77 V N 1.136 121.091 119.914 0.069 0.000 2.540 77 V HA 0.951 5.080 4.120 0.016 0.000 0.302 77 V C 0.264 176.339 176.094 -0.032 0.000 1.035 77 V CA -0.258 62.051 62.300 0.015 0.000 0.873 77 V CB 1.418 33.258 31.823 0.029 0.000 0.992 77 V HN 1.008 nan 8.190 nan 0.000 0.428 78 G N 4.414 113.193 108.800 -0.036 0.000 2.430 78 G HA2 0.528 4.497 3.960 0.016 0.000 0.300 78 G HA3 0.528 4.497 3.960 0.016 0.000 0.300 78 G C -3.226 171.653 174.900 -0.035 0.000 1.330 78 G CA -0.647 44.426 45.100 -0.044 0.000 0.813 78 G HN 0.437 nan 8.290 nan 0.000 0.487 79 P HA 0.225 nan 4.420 nan 0.000 0.244 79 P C -0.160 177.126 177.300 -0.022 0.000 1.769 79 P CA 0.378 63.463 63.100 -0.024 0.000 1.102 79 P CB 0.319 32.008 31.700 -0.019 0.000 1.937 80 T N 2.513 117.053 114.554 -0.024 0.000 2.902 80 T HA 0.441 4.800 4.350 0.016 0.000 0.283 80 T C -1.597 173.090 174.700 -0.022 0.000 1.009 80 T CA -2.221 59.865 62.100 -0.024 0.000 1.051 80 T CB 1.059 69.913 68.868 -0.024 0.000 0.999 80 T HN -0.033 nan 8.240 nan 0.000 0.474 81 P HA 0.107 nan 4.420 nan 0.000 0.221 81 P C -0.225 177.065 177.300 -0.018 0.000 1.150 81 P CA 0.483 63.572 63.100 -0.019 0.000 0.800 81 P CB 0.018 31.706 31.700 -0.019 0.000 0.787 82 V N -5.050 114.853 119.914 -0.019 0.000 3.087 82 V HA 0.490 4.620 4.120 0.016 0.000 0.306 82 V C -0.853 175.230 176.094 -0.018 0.000 1.187 82 V CA -1.435 60.855 62.300 -0.017 0.000 0.999 82 V CB 1.785 33.599 31.823 -0.016 0.000 1.049 82 V HN -0.268 nan 8.190 nan 0.000 0.431 83 N N 1.755 120.445 118.700 -0.016 0.000 2.483 83 N HA 0.540 5.289 4.740 0.016 0.000 0.264 83 N C -0.832 174.670 175.510 -0.015 0.000 1.197 83 N CA 0.273 53.314 53.050 -0.016 0.000 0.927 83 N CB 1.173 39.651 38.487 -0.015 0.000 1.065 83 N HN 0.737 nan 8.380 nan 0.000 0.461 84 I N 3.052 123.614 120.570 -0.014 0.000 2.466 84 I HA 0.274 4.453 4.170 0.016 0.000 0.289 84 I C -0.428 175.683 176.117 -0.010 0.000 1.026 84 I CA -0.672 60.620 61.300 -0.014 0.000 1.078 84 I CB 1.781 39.771 38.000 -0.017 0.000 1.249 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.467 126.031 120.570 -0.011 0.000 2.304 85 I HA 0.405 4.584 4.170 0.016 0.000 0.291 85 I C 0.804 176.915 176.117 -0.010 0.000 1.018 85 I CA 0.082 61.377 61.300 -0.008 0.000 1.260 85 I CB 0.736 38.730 38.000 -0.010 0.000 1.390 85 I HN 0.620 nan 8.210 nan 0.000 0.475 86 G N 5.859 114.656 108.800 -0.006 0.000 2.753 86 G HA2 0.413 4.382 3.960 0.016 0.000 0.285 86 G HA3 0.413 4.382 3.960 0.016 0.000 0.285 86 G C 0.850 175.747 174.900 -0.005 0.000 1.344 86 G CA -0.528 44.569 45.100 -0.006 0.000 1.050 86 G HN 0.556 nan 8.290 nan 0.000 0.532 87 R N 0.194 120.692 120.500 -0.004 0.000 2.159 87 R HA -0.131 4.218 4.340 0.016 0.000 0.237 87 R C 2.319 178.620 176.300 0.001 0.000 1.131 87 R CA 1.442 57.540 56.100 -0.003 0.000 0.982 87 R CB -0.180 30.119 30.300 -0.001 0.000 0.868 87 R HN 0.689 nan 8.270 nan 0.000 0.453 88 N N 1.259 119.962 118.700 0.006 0.000 2.223 88 N HA -0.181 4.569 4.740 0.016 0.000 0.185 88 N C 1.543 177.059 175.510 0.010 0.000 1.016 88 N CA 1.398 54.455 53.050 0.011 0.000 0.863 88 N CB -0.211 38.287 38.487 0.017 0.000 0.983 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.180 121.047 121.223 0.007 0.000 2.425 89 L HA 0.218 4.567 4.340 0.016 0.000 0.215 89 L C 2.414 179.282 176.870 -0.005 0.000 1.065 89 L CA 0.005 54.849 54.840 0.006 0.000 0.842 89 L CB -0.167 41.897 42.059 0.009 0.000 1.033 89 L HN -0.029 nan 8.230 nan 0.000 0.474 90 L N 0.255 121.471 121.223 -0.012 0.000 2.079 90 L HA -0.192 4.157 4.340 0.016 0.000 0.210 90 L C 2.808 179.664 176.870 -0.024 0.000 1.081 90 L CA 1.965 56.789 54.840 -0.025 0.000 0.752 90 L CB -1.118 40.927 42.059 -0.024 0.000 0.896 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.506 111.042 114.554 -0.011 0.000 2.867 91 T HA -0.204 4.155 4.350 0.016 0.000 0.268 91 T C 1.760 176.458 174.700 -0.002 0.000 1.057 91 T CA 0.939 63.035 62.100 -0.007 0.000 1.136 91 T CB -0.219 68.648 68.868 -0.001 0.000 0.874 91 T HN 0.395 nan 8.240 nan 0.000 0.466 92 Q N 0.849 120.650 119.800 0.003 0.000 2.172 92 Q HA 0.134 4.483 4.340 0.016 0.000 0.200 92 Q C 2.336 178.347 176.000 0.019 0.000 0.964 92 Q CA 1.234 57.046 55.803 0.015 0.000 0.855 92 Q CB -0.342 28.410 28.738 0.023 0.000 0.918 92 Q HN 0.843 nan 8.270 nan 0.000 0.444 93 I N -3.731 116.833 120.570 -0.010 0.000 3.735 93 I HA 0.326 4.506 4.170 0.016 0.000 0.310 93 I C 0.816 176.886 176.117 -0.079 0.000 1.270 93 I CA 0.560 61.828 61.300 -0.052 0.000 1.207 93 I CB -0.151 37.746 38.000 -0.172 0.000 1.013 93 I HN 0.139 nan 8.210 nan 0.000 0.452 94 G N 1.373 110.150 108.800 -0.037 0.000 2.160 94 G HA2 -0.300 3.669 3.960 0.016 0.000 0.244 94 G HA3 -0.300 3.669 3.960 0.016 0.000 0.244 94 G C 0.210 175.082 174.900 -0.047 0.000 1.022 94 G CA 0.085 45.166 45.100 -0.030 0.000 0.741 94 G HN 0.588 nan 8.290 nan 0.000 0.508 95 C N 1.812 121.078 119.300 -0.057 0.000 2.593 95 C HA 0.805 5.274 4.460 0.016 0.000 0.409 95 C C 1.169 176.140 174.990 -0.031 0.000 1.304 95 C CA 0.843 59.829 59.018 -0.053 0.000 2.007 95 C CB -0.277 27.428 27.740 -0.059 0.000 2.614 95 C HN 0.989 nan 8.230 nan 0.000 0.585 96 T N 4.362 118.901 114.554 -0.025 0.000 2.883 96 T HA 0.607 4.967 4.350 0.016 0.000 0.296 96 T C -0.897 173.801 174.700 -0.004 0.000 1.117 96 T CA -0.808 61.283 62.100 -0.015 0.000 1.006 96 T CB 1.020 69.876 68.868 -0.020 0.000 1.191 96 T HN 0.577 nan 8.240 nan 0.000 0.508 97 L N 1.798 123.028 121.223 0.011 0.000 2.309 97 L HA 0.554 4.903 4.340 0.016 0.000 0.282 97 L C -0.200 176.694 176.870 0.040 0.000 1.036 97 L CA -0.840 54.029 54.840 0.048 0.000 0.806 97 L CB 1.098 43.213 42.059 0.092 0.000 1.220 97 L HN 0.652 nan 8.230 nan 0.000 0.429 98 N N 4.079 122.820 118.700 0.069 0.000 2.352 98 N HA 0.615 5.364 4.740 0.016 0.000 0.291 98 N C -1.201 174.388 175.510 0.133 0.000 1.040 98 N CA -0.292 52.767 53.050 0.015 0.000 0.864 98 N CB 2.675 41.163 38.487 0.000 0.000 1.440 98 N HN 0.393 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574