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 1hih_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 1.080 120.891 119.800 0.020 0.000 2.348 2 Q HA 0.614 4.616 4.340 -0.563 0.000 0.265 2 Q C -0.998 175.017 176.000 0.025 0.000 0.998 2 Q CA -0.593 55.222 55.803 0.021 0.000 0.831 2 Q CB 0.845 29.601 28.738 0.030 0.000 1.251 2 Q HN 0.380 nan 8.270 nan 0.000 0.456 3 I N 4.190 124.769 120.570 0.015 0.000 2.321 3 I HA 0.262 4.094 4.170 -0.563 0.000 0.291 3 I C 0.550 176.674 176.117 0.011 0.000 0.998 3 I CA -0.645 60.664 61.300 0.016 0.000 1.227 3 I CB 1.622 39.622 38.000 0.000 0.000 1.368 3 I HN 0.684 nan 8.210 nan 0.000 0.466 4 T N 3.753 118.331 114.554 0.039 0.000 2.847 4 T HA 0.517 4.529 4.350 -0.563 0.000 0.279 4 T C 0.363 175.023 174.700 -0.067 0.000 0.984 4 T CA -0.659 61.450 62.100 0.016 0.000 0.988 4 T CB 1.402 70.383 68.868 0.188 0.000 1.040 4 T HN 0.476 nan 8.240 nan 0.000 0.528 5 L N -0.264 120.795 121.223 -0.272 0.000 3.066 5 L HA 0.349 4.351 4.340 -0.563 0.000 0.265 5 L C 0.867 177.544 176.870 -0.321 0.000 1.232 5 L CA -0.601 54.075 54.840 -0.273 0.000 1.031 5 L CB -0.234 41.655 42.059 -0.283 0.000 1.379 5 L HN 0.752 nan 8.230 nan 0.000 0.563 6 W N 0.582 121.873 121.300 -0.014 0.000 2.465 6 W HA 0.010 4.333 4.660 -0.562 0.000 0.268 6 W C 1.106 177.617 176.519 -0.013 0.000 1.242 6 W CA 0.262 57.599 57.345 -0.014 0.000 1.248 6 W CB 0.053 29.507 29.460 -0.010 0.000 1.118 6 W HN 0.226 nan 8.180 nan 0.000 0.587 7 Q N -0.721 119.169 119.800 0.149 0.000 2.528 7 Q HA 0.388 4.390 4.340 -0.563 0.000 0.289 7 Q C -0.202 175.814 176.000 0.027 0.000 1.091 7 Q CA -1.222 54.633 55.803 0.086 0.000 0.797 7 Q CB 1.816 30.607 28.738 0.089 0.000 1.466 7 Q HN -0.181 nan 8.270 nan 0.000 0.436 8 R N 2.025 122.533 120.500 0.014 0.000 2.585 8 R HA 0.055 4.057 4.340 -0.563 0.000 0.275 8 R C -1.963 174.335 176.300 -0.004 0.000 1.018 8 R CA -0.836 55.261 56.100 -0.006 0.000 1.072 8 R CB -0.009 30.288 30.300 -0.006 0.000 0.953 8 R HN 0.292 nan 8.270 nan 0.000 0.419 9 P HA 0.075 nan 4.420 nan 0.000 0.238 9 P C -0.742 176.553 177.300 -0.010 0.000 1.794 9 P CA 0.127 63.219 63.100 -0.012 0.000 1.088 9 P CB 0.092 31.777 31.700 -0.025 0.000 1.923 10 L N 3.095 124.317 121.223 -0.003 0.000 2.305 10 L HA 0.422 4.424 4.340 -0.563 0.000 0.281 10 L C 0.954 177.824 176.870 -0.000 0.000 1.085 10 L CA -0.670 54.168 54.840 -0.003 0.000 0.813 10 L CB 1.345 43.404 42.059 -0.000 0.000 1.157 10 L HN 0.128 nan 8.230 nan 0.000 0.436 11 V N -0.625 119.288 119.914 -0.002 0.000 3.141 11 V HA 0.637 4.419 4.120 -0.563 0.000 0.312 11 V C -0.088 176.007 176.094 0.001 0.000 1.157 11 V CA -0.657 61.644 62.300 0.001 0.000 1.041 11 V CB 1.950 33.773 31.823 -0.000 0.000 1.071 11 V HN 0.617 nan 8.190 nan 0.000 0.441 12 T N 3.855 118.412 114.554 0.005 0.000 2.806 12 T HA 0.704 4.716 4.350 -0.563 0.000 0.290 12 T C -0.045 174.659 174.700 0.006 0.000 0.966 12 T CA 0.041 62.143 62.100 0.004 0.000 1.060 12 T CB 0.594 69.466 68.868 0.006 0.000 0.927 12 T HN 0.942 nan 8.240 nan 0.000 0.485 13 I N -0.296 120.275 120.570 0.001 0.000 2.846 13 I HA 0.765 4.598 4.170 -0.563 0.000 0.307 13 I C -0.731 175.385 176.117 -0.002 0.000 1.053 13 I CA -1.275 60.027 61.300 0.002 0.000 1.050 13 I CB 2.287 40.285 38.000 -0.003 0.000 1.239 13 I HN 0.373 nan 8.210 nan 0.000 0.439 14 K N 5.175 125.575 120.400 -0.001 0.000 2.376 14 K HA 0.707 4.689 4.320 -0.563 0.000 0.257 14 K C -1.878 174.715 176.600 -0.012 0.000 0.939 14 K CA -0.689 55.594 56.287 -0.006 0.000 0.809 14 K CB 2.197 34.696 32.500 -0.002 0.000 1.121 14 K HN 0.847 nan 8.250 nan 0.000 0.425 15 I N 2.539 123.095 120.570 -0.022 0.000 2.644 15 I HA 0.339 4.171 4.170 -0.563 0.000 0.291 15 I C 0.254 176.345 176.117 -0.043 0.000 1.180 15 I CA 0.075 61.355 61.300 -0.034 0.000 1.040 15 I CB 1.846 39.819 38.000 -0.045 0.000 1.255 15 I HN 0.884 nan 8.210 nan 0.000 0.422 16 G N 4.574 113.347 108.800 -0.044 0.000 2.225 16 G HA2 -0.143 3.479 3.960 -0.563 0.000 0.267 16 G HA3 -0.143 3.479 3.960 -0.563 0.000 0.267 16 G C 1.058 175.940 174.900 -0.031 0.000 1.024 16 G CA 0.533 45.606 45.100 -0.046 0.000 0.784 16 G HN 2.151 nan 8.290 nan 0.000 0.507 17 G N -2.158 106.629 108.800 -0.022 0.000 2.168 17 G HA2 -0.242 3.380 3.960 -0.563 0.000 0.263 17 G HA3 -0.242 3.380 3.960 -0.563 0.000 0.263 17 G C 0.251 175.141 174.900 -0.017 0.000 0.977 17 G CA 1.188 46.279 45.100 -0.016 0.000 0.659 17 G HN 1.191 nan 8.290 nan 0.000 0.533 18 Q N -0.482 119.304 119.800 -0.022 0.000 2.306 18 Q HA 0.660 4.662 4.340 -0.563 0.000 0.265 18 Q C 0.264 176.253 176.000 -0.018 0.000 1.022 18 Q CA -0.671 55.120 55.803 -0.021 0.000 0.853 18 Q CB 2.092 30.813 28.738 -0.028 0.000 1.327 18 Q HN 0.358 nan 8.270 nan 0.000 0.449 19 L N 1.906 123.120 121.223 -0.014 0.000 2.312 19 L HA 0.505 4.507 4.340 -0.563 0.000 0.281 19 L C 0.213 177.076 176.870 -0.013 0.000 1.070 19 L CA -0.233 54.600 54.840 -0.011 0.000 0.805 19 L CB 0.711 42.767 42.059 -0.007 0.000 1.174 19 L HN 0.355 nan 8.230 nan 0.000 0.434 20 K N 2.432 122.825 120.400 -0.012 0.000 2.536 20 K HA 0.422 4.404 4.320 -0.563 0.000 0.269 20 K C -1.298 175.296 176.600 -0.010 0.000 0.965 20 K CA -0.908 55.370 56.287 -0.014 0.000 0.860 20 K CB 2.815 35.302 32.500 -0.021 0.000 1.423 20 K HN 0.480 nan 8.250 nan 0.000 0.438 21 E N 0.690 120.883 120.200 -0.010 0.000 2.216 21 E HA 0.554 4.566 4.350 -0.563 0.000 0.279 21 E C -1.230 175.363 176.600 -0.011 0.000 0.997 21 E CA -0.480 55.915 56.400 -0.008 0.000 0.817 21 E CB 1.754 31.450 29.700 -0.006 0.000 1.096 21 E HN 0.603 nan 8.360 nan 0.000 0.393 22 A N 3.144 125.958 122.820 -0.010 0.000 2.587 22 A HA 0.510 4.492 4.320 -0.563 0.000 0.293 22 A C -1.708 175.868 177.584 -0.013 0.000 1.087 22 A CA -0.723 51.306 52.037 -0.013 0.000 0.692 22 A CB 1.216 20.208 19.000 -0.013 0.000 1.291 22 A HN 0.499 nan 8.150 nan 0.000 0.407 23 L N 1.315 122.529 121.223 -0.015 0.000 2.289 23 L HA 0.572 4.575 4.340 -0.563 0.000 0.285 23 L C -0.783 176.075 176.870 -0.020 0.000 1.049 23 L CA -0.259 54.571 54.840 -0.018 0.000 0.804 23 L CB 0.822 42.869 42.059 -0.020 0.000 1.195 23 L HN 0.584 nan 8.230 nan 0.000 0.428 24 L N 4.905 126.115 121.223 -0.022 0.000 2.325 24 L HA 0.293 4.295 4.340 -0.563 0.000 0.284 24 L C -0.565 176.288 176.870 -0.028 0.000 1.089 24 L CA -0.138 54.686 54.840 -0.025 0.000 0.836 24 L CB 0.428 42.470 42.059 -0.028 0.000 1.184 24 L HN 0.586 nan 8.230 nan 0.000 0.444 25 D N 1.874 122.258 120.400 -0.026 0.000 2.461 25 D HA 0.109 4.411 4.640 -0.563 0.000 0.240 25 D C 1.163 177.447 176.300 -0.027 0.000 1.094 25 D CA -0.411 53.571 54.000 -0.029 0.000 0.868 25 D CB 1.461 42.245 40.800 -0.027 0.000 1.062 25 D HN 0.557 nan 8.370 nan 0.000 0.530 26 T N -0.212 114.324 114.554 -0.029 0.000 3.113 26 T HA 0.060 4.072 4.350 -0.563 0.000 0.263 26 T C 1.603 176.289 174.700 -0.024 0.000 1.143 26 T CA 0.513 62.598 62.100 -0.024 0.000 1.090 26 T CB 0.105 68.959 68.868 -0.023 0.000 0.922 26 T HN 0.292 nan 8.240 nan 0.000 0.521 27 G N 0.427 109.209 108.800 -0.030 0.000 3.042 27 G HA2 0.538 4.160 3.960 -0.563 0.000 0.212 27 G HA3 0.538 4.160 3.960 -0.563 0.000 0.212 27 G C 0.343 175.225 174.900 -0.029 0.000 1.166 27 G CA -0.000 45.081 45.100 -0.031 0.000 0.767 27 G HN 0.802 nan 8.290 nan 0.000 0.546 28 A N 0.182 122.988 122.820 -0.024 0.000 2.318 28 A HA 0.573 4.556 4.320 -0.563 0.000 0.324 28 A C 0.462 178.039 177.584 -0.013 0.000 1.170 28 A CA -0.530 51.495 52.037 -0.021 0.000 0.810 28 A CB 1.151 20.138 19.000 -0.021 0.000 1.198 28 A HN 0.018 nan 8.150 nan 0.000 0.484 29 D N 0.726 121.120 120.400 -0.009 0.000 2.194 29 D HA -0.004 4.298 4.640 -0.563 0.000 0.204 29 D C -0.079 176.224 176.300 0.006 0.000 0.964 29 D CA 1.391 55.391 54.000 0.000 0.000 0.846 29 D CB 0.303 41.106 40.800 0.005 0.000 0.962 29 D HN 0.609 nan 8.370 nan 0.000 0.490 30 D N -0.433 119.970 120.400 0.006 0.000 2.414 30 D HA 0.270 4.572 4.640 -0.563 0.000 0.241 30 D C -0.345 175.959 176.300 0.008 0.000 1.008 30 D CA -0.314 53.694 54.000 0.013 0.000 1.001 30 D CB 1.603 42.416 40.800 0.021 0.000 1.277 30 D HN -0.280 nan 8.370 nan 0.000 0.538 31 T N 0.591 115.153 114.554 0.014 0.000 2.749 31 T HA 0.446 4.458 4.350 -0.563 0.000 0.287 31 T C -0.197 174.510 174.700 0.012 0.000 0.970 31 T CA -0.502 61.603 62.100 0.009 0.000 0.980 31 T CB 0.800 69.675 68.868 0.012 0.000 0.924 31 T HN 0.040 nan 8.240 nan 0.000 0.456 32 V N 5.270 125.185 119.914 0.002 0.000 2.483 32 V HA 0.523 4.306 4.120 -0.563 0.000 0.297 32 V C -0.770 175.318 176.094 -0.010 0.000 1.027 32 V CA -0.971 61.330 62.300 0.001 0.000 0.855 32 V CB 1.465 33.286 31.823 -0.003 0.000 0.995 32 V HN 0.561 nan 8.190 nan 0.000 0.424 33 L N 3.047 124.261 121.223 -0.015 0.000 2.322 33 L HA 0.581 4.583 4.340 -0.563 0.000 0.269 33 L C 0.531 177.381 176.870 -0.033 0.000 1.012 33 L CA -0.579 54.245 54.840 -0.028 0.000 0.815 33 L CB 1.556 43.590 42.059 -0.041 0.000 1.295 33 L HN 0.651 nan 8.230 nan 0.000 0.438 34 E N 0.868 121.047 120.200 -0.036 0.000 2.408 34 E HA 0.060 4.073 4.350 -0.563 0.000 0.259 34 E C -0.463 176.107 176.600 -0.049 0.000 1.110 34 E CA -0.541 55.837 56.400 -0.037 0.000 0.929 34 E CB 0.410 30.091 29.700 -0.032 0.000 0.971 34 E HN 0.332 nan 8.360 nan 0.000 0.438 35 E N 1.798 121.968 120.200 -0.050 0.000 2.608 35 E HA -0.044 3.968 4.350 -0.563 0.000 0.259 35 E C 0.072 176.632 176.600 -0.066 0.000 0.951 35 E CA 0.992 57.354 56.400 -0.063 0.000 0.945 35 E CB 0.049 29.716 29.700 -0.056 0.000 0.916 35 E HN 0.410 nan 8.360 nan 0.000 0.477 36 M N -1.289 118.260 119.600 -0.086 0.000 2.569 36 M HA 0.268 4.410 4.480 -0.563 0.000 0.287 36 M C -1.154 175.077 176.300 -0.116 0.000 1.130 36 M CA -0.857 54.388 55.300 -0.090 0.000 0.885 36 M CB 1.630 34.171 32.600 -0.098 0.000 1.759 36 M HN 0.151 nan 8.290 nan 0.000 0.515 37 S N 2.500 118.150 115.700 -0.085 0.000 2.513 37 S HA 0.827 4.959 4.470 -0.563 0.000 0.276 37 S C -0.571 173.946 174.600 -0.139 0.000 1.254 37 S CA -0.716 57.446 58.200 -0.063 0.000 1.053 37 S CB 0.923 64.123 63.200 0.000 0.000 0.958 37 S HN 0.649 nan 8.310 nan 0.000 0.491 38 L N 2.755 123.840 121.223 -0.230 0.000 2.354 38 L HA 0.620 4.622 4.340 -0.563 0.000 0.264 38 L C -2.188 174.660 176.870 -0.036 0.000 1.008 38 L CA -2.438 52.204 54.840 -0.330 0.000 0.819 38 L CB 2.270 43.791 42.059 -0.896 0.000 1.339 38 L HN 0.508 nan 8.230 nan 0.000 0.420 39 P HA 0.417 nan 4.420 nan 0.000 0.278 39 P C -0.232 177.210 177.300 0.236 0.000 1.238 39 P CA 0.168 63.340 63.100 0.121 0.000 0.794 39 P CB 1.418 33.155 31.700 0.062 0.000 0.955 40 G N 1.573 110.516 108.800 0.237 0.000 2.555 40 G HA2 -0.039 3.583 3.960 -0.563 0.000 0.686 40 G HA3 -0.039 3.583 3.960 -0.563 0.000 0.686 40 G C -0.736 174.306 174.900 0.237 0.000 1.275 40 G CA -0.866 44.372 45.100 0.230 0.000 0.871 40 G HN 0.910 nan 8.290 nan 0.000 0.603 41 R N -0.018 120.537 120.500 0.092 0.000 2.438 41 R HA 0.595 4.598 4.340 -0.563 0.000 0.287 41 R C 0.323 176.560 176.300 -0.105 0.000 1.077 41 R CA -0.243 55.824 56.100 -0.056 0.000 1.034 41 R CB 0.931 31.171 30.300 -0.099 0.000 0.993 41 R HN 1.013 nan 8.270 nan 0.000 0.459 42 W N 1.886 122.981 121.300 -0.342 0.000 2.820 42 W HA 0.558 4.873 4.660 -0.575 0.000 0.350 42 W C -1.300 175.051 176.519 -0.280 0.000 1.116 42 W CA -1.327 55.688 57.345 -0.551 0.000 1.146 42 W CB 0.902 29.695 29.460 -1.112 0.000 1.433 42 W HN 0.674 nan 8.180 nan 0.000 0.561 43 K N 1.374 121.834 120.400 0.099 0.000 2.426 43 K HA 0.551 4.533 4.320 -0.563 0.000 0.251 43 K C -2.846 173.922 176.600 0.281 0.000 0.941 43 K CA -1.896 54.408 56.287 0.029 0.000 0.808 43 K CB 2.453 34.927 32.500 -0.042 0.000 1.265 43 K HN 0.032 nan 8.250 nan 0.000 0.432 44 P HA 0.071 nan 4.420 nan 0.000 0.271 44 P C -1.225 176.158 177.300 0.137 0.000 1.218 44 P CA -0.040 63.221 63.100 0.269 0.000 0.780 44 P CB 0.914 32.745 31.700 0.219 0.000 0.901 45 K N 1.984 122.454 120.400 0.116 0.000 2.579 45 K HA 0.552 4.534 4.320 -0.563 0.000 0.284 45 K C -1.350 175.302 176.600 0.086 0.000 0.990 45 K CA -0.772 55.566 56.287 0.085 0.000 0.880 45 K CB 1.593 34.143 32.500 0.083 0.000 1.488 45 K HN 0.299 nan 8.250 nan 0.000 0.425 46 M N 3.744 123.401 119.600 0.095 0.000 2.395 46 M HA 0.433 4.575 4.480 -0.563 0.000 0.307 46 M C -0.737 175.688 176.300 0.210 0.000 1.091 46 M CA -0.845 54.541 55.300 0.144 0.000 0.919 46 M CB 1.204 33.868 32.600 0.106 0.000 1.662 46 M HN 0.638 nan 8.290 nan 0.000 0.440 47 I N -0.428 120.279 120.570 0.229 0.000 2.828 47 I HA 1.014 4.847 4.170 -0.563 0.000 0.302 47 I C -0.145 175.999 176.117 0.044 0.000 1.101 47 I CA -0.510 60.889 61.300 0.165 0.000 1.031 47 I CB 2.266 40.305 38.000 0.064 0.000 1.231 47 I HN 0.635 nan 8.210 nan 0.000 0.427 48 G N 1.147 109.809 108.800 -0.230 0.000 2.600 48 G HA2 0.894 4.516 3.960 -0.563 0.000 0.303 48 G HA3 0.894 4.516 3.960 -0.563 0.000 0.303 48 G C -0.812 173.844 174.900 -0.407 0.000 1.253 48 G CA -0.556 44.097 45.100 -0.746 0.000 0.974 48 G HN 1.164 nan 8.290 nan 0.000 0.483 49 G N -1.182 107.384 108.800 -0.390 0.000 2.578 49 G HA2 0.421 4.044 3.960 -0.563 0.000 0.302 49 G HA3 0.421 4.044 3.960 -0.563 0.000 0.302 49 G C -1.070 173.714 174.900 -0.193 0.000 1.243 49 G CA -0.794 44.175 45.100 -0.219 0.000 0.843 49 G HN 0.559 nan 8.290 nan 0.000 0.486 50 I N 1.876 122.373 120.570 -0.121 0.000 2.618 50 I HA 0.345 4.177 4.170 -0.563 0.000 0.284 50 I C 1.730 177.796 176.117 -0.085 0.000 1.146 50 I CA 2.027 63.273 61.300 -0.090 0.000 1.425 50 I CB 0.144 38.106 38.000 -0.062 0.000 1.383 50 I HN 1.580 nan 8.210 nan 0.000 0.562 51 G N 4.233 112.991 108.800 -0.069 0.000 2.241 51 G HA2 -0.088 3.534 3.960 -0.563 0.000 0.244 51 G HA3 -0.088 3.534 3.960 -0.563 0.000 0.244 51 G C 0.527 175.399 174.900 -0.046 0.000 0.998 51 G CA 0.201 45.273 45.100 -0.047 0.000 0.621 51 G HN 1.545 nan 8.290 nan 0.000 0.519 52 G N -1.569 107.167 108.800 -0.106 0.000 2.340 52 G HA2 0.492 4.115 3.960 -0.563 0.000 0.282 52 G HA3 0.492 4.115 3.960 -0.563 0.000 0.282 52 G C -0.981 173.768 174.900 -0.252 0.000 1.312 52 G CA -0.244 44.802 45.100 -0.090 0.000 0.942 52 G HN 0.919 nan 8.290 nan 0.000 0.495 53 F N 0.607 120.558 119.950 0.001 0.000 2.458 53 F HA 0.796 5.330 4.527 0.011 0.000 0.330 53 F C 0.954 176.756 175.800 0.002 0.000 1.082 53 F CA -0.538 57.464 58.000 0.003 0.000 0.995 53 F CB 1.876 40.879 39.000 0.005 0.000 1.170 53 F HN 0.589 nan 8.300 nan 0.000 0.478 54 I N -0.300 120.369 120.570 0.165 0.000 2.785 54 I HA 0.661 4.493 4.170 -0.563 0.000 0.302 54 I C -1.057 175.122 176.117 0.102 0.000 1.069 54 I CA -1.357 60.002 61.300 0.099 0.000 1.045 54 I CB 1.996 40.019 38.000 0.039 0.000 1.236 54 I HN 0.282 nan 8.210 nan 0.000 0.429 55 K N 3.961 124.403 120.400 0.069 0.000 2.205 55 K HA 0.687 4.669 4.320 -0.563 0.000 0.279 55 K C -0.801 175.816 176.600 0.029 0.000 1.027 55 K CA -0.363 55.959 56.287 0.058 0.000 0.932 55 K CB 1.271 33.799 32.500 0.047 0.000 1.032 55 K HN 0.677 nan 8.250 nan 0.000 0.466 56 V N 0.574 120.506 119.914 0.030 0.000 3.160 56 V HA 0.675 4.457 4.120 -0.563 0.000 0.310 56 V C -0.955 175.125 176.094 -0.023 0.000 1.181 56 V CA -1.205 61.092 62.300 -0.005 0.000 1.047 56 V CB 2.000 33.836 31.823 0.022 0.000 1.068 56 V HN 0.703 nan 8.190 nan 0.000 0.441 57 R N 1.396 121.836 120.500 -0.100 0.000 2.338 57 R HA 0.508 4.510 4.340 -0.563 0.000 0.317 57 R C -0.770 175.537 176.300 0.012 0.000 0.968 57 R CA -0.478 55.520 56.100 -0.171 0.000 0.849 57 R CB 1.979 31.816 30.300 -0.772 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.302 123.147 119.800 0.075 0.000 2.303 58 Q HA 0.214 4.216 4.340 -0.563 0.000 0.257 58 Q C -1.449 174.566 176.000 0.025 0.000 0.941 58 Q CA -0.413 55.444 55.803 0.091 0.000 0.931 58 Q CB 0.749 29.540 28.738 0.088 0.000 1.215 58 Q HN 0.513 nan 8.270 nan 0.000 0.437 59 Y N 2.436 122.802 120.300 0.111 0.000 2.341 59 Y HA 0.310 4.522 4.550 -0.563 0.000 0.338 59 Y C -0.208 175.736 175.900 0.073 0.000 0.965 59 Y CA -0.842 57.325 58.100 0.112 0.000 1.108 59 Y CB 1.547 40.058 38.460 0.085 0.000 1.180 59 Y HN 0.573 nan 8.280 nan 0.000 0.458 60 D N 2.357 122.875 120.400 0.196 0.000 2.277 60 D HA 0.148 4.450 4.640 -0.563 0.000 0.250 60 D C -0.251 176.119 176.300 0.117 0.000 1.032 60 D CA -0.333 53.743 54.000 0.126 0.000 0.947 60 D CB 1.276 42.125 40.800 0.081 0.000 1.159 60 D HN 0.588 nan 8.370 nan 0.000 0.460 61 Q N 0.048 119.898 119.800 0.082 0.000 2.439 61 Q HA -0.178 3.824 4.340 -0.563 0.000 0.325 61 Q C -0.619 175.420 176.000 0.065 0.000 1.372 61 Q CA 0.337 56.179 55.803 0.065 0.000 0.909 61 Q CB -0.604 28.168 28.738 0.055 0.000 1.167 61 Q HN 0.354 nan 8.270 nan 0.000 0.418 62 I N 1.116 121.724 120.570 0.064 0.000 2.396 62 I HA 0.230 4.062 4.170 -0.563 0.000 0.292 62 I C 0.405 176.536 176.117 0.024 0.000 0.999 62 I CA -0.720 60.604 61.300 0.040 0.000 1.310 62 I CB 1.110 39.124 38.000 0.023 0.000 1.404 62 I HN 0.215 nan 8.210 nan 0.000 0.496 63 L N 8.058 129.289 121.223 0.014 0.000 2.305 63 L HA 0.576 4.578 4.340 -0.563 0.000 0.281 63 L C -0.583 176.289 176.870 0.004 0.000 1.085 63 L CA 0.270 55.117 54.840 0.012 0.000 0.813 63 L CB 0.764 42.829 42.059 0.010 0.000 1.157 63 L HN 0.557 nan 8.230 nan 0.000 0.436 64 I N 3.755 124.331 120.570 0.010 0.000 2.722 64 I HA 0.431 4.263 4.170 -0.563 0.000 0.295 64 I C -1.255 174.873 176.117 0.018 0.000 1.161 64 I CA -0.419 60.885 61.300 0.006 0.000 1.032 64 I CB 1.918 39.919 38.000 0.002 0.000 1.244 64 I HN 0.680 nan 8.210 nan 0.000 0.421 65 E N 7.585 127.796 120.200 0.018 0.000 2.158 65 E HA 0.496 4.508 4.350 -0.563 0.000 0.271 65 E C -1.222 175.400 176.600 0.037 0.000 0.911 65 E CA -0.643 55.777 56.400 0.033 0.000 0.767 65 E CB 2.512 32.226 29.700 0.024 0.000 1.120 65 E HN 0.460 nan 8.360 nan 0.000 0.405 66 I N 2.511 123.117 120.570 0.060 0.000 2.420 66 I HA 0.146 3.979 4.170 -0.563 0.000 0.282 66 I C -0.170 176.001 176.117 0.091 0.000 1.019 66 I CA -0.649 60.681 61.300 0.049 0.000 1.130 66 I CB 1.082 39.094 38.000 0.020 0.000 1.262 66 I HN 0.711 nan 8.210 nan 0.000 0.454 67 C N 4.911 124.256 119.300 0.075 0.000 4.235 67 C HA -0.153 3.969 4.460 -0.563 0.000 0.301 67 C C 1.609 176.703 174.990 0.174 0.000 1.409 67 C CA 0.570 59.650 59.018 0.103 0.000 2.024 67 C CB -2.561 25.232 27.740 0.088 0.000 1.286 67 C HN 1.313 nan 8.230 nan 0.000 0.746 68 G N -1.310 107.556 108.800 0.110 0.000 2.179 68 G HA2 -0.238 3.384 3.960 -0.563 0.000 0.260 68 G HA3 -0.238 3.384 3.960 -0.563 0.000 0.260 68 G C -0.342 174.555 174.900 -0.005 0.000 0.977 68 G CA 0.680 45.808 45.100 0.046 0.000 0.641 68 G HN 0.888 nan 8.290 nan 0.000 0.533 69 H N 0.576 119.647 119.070 0.002 0.000 2.488 69 H HA 0.585 4.804 4.556 -0.563 0.000 0.322 69 H C 0.381 175.710 175.328 0.002 0.000 1.078 69 H CA -0.335 55.714 56.048 0.002 0.000 1.260 69 H CB 1.076 30.840 29.762 0.003 0.000 1.425 69 H HN 0.184 nan 8.280 nan 0.000 0.471 70 K N 1.919 122.368 120.400 0.081 0.000 2.249 70 K HA 0.653 4.635 4.320 -0.563 0.000 0.280 70 K C -0.593 176.044 176.600 0.062 0.000 1.033 70 K CA -0.510 55.809 56.287 0.053 0.000 0.946 70 K CB 1.055 33.569 32.500 0.022 0.000 1.005 70 K HN 0.669 nan 8.250 nan 0.000 0.469 71 A N 3.815 126.663 122.820 0.047 0.000 2.414 71 A HA 0.655 4.637 4.320 -0.563 0.000 0.306 71 A C -0.935 176.667 177.584 0.029 0.000 1.054 71 A CA -0.793 51.267 52.037 0.039 0.000 0.724 71 A CB 0.793 19.814 19.000 0.035 0.000 1.267 71 A HN 0.694 nan 8.150 nan 0.000 0.418 72 I N 2.064 122.651 120.570 0.029 0.000 2.439 72 I HA 0.655 4.487 4.170 -0.563 0.000 0.285 72 I C 0.528 176.663 176.117 0.032 0.000 1.021 72 I CA -0.125 61.193 61.300 0.028 0.000 1.091 72 I CB 2.000 40.016 38.000 0.027 0.000 1.242 72 I HN 0.902 nan 8.210 nan 0.000 0.439 73 G N 3.314 112.136 108.800 0.036 0.000 2.570 73 G HA2 0.386 4.008 3.960 -0.563 0.000 0.310 73 G HA3 0.386 4.008 3.960 -0.563 0.000 0.310 73 G C -1.291 173.641 174.900 0.054 0.000 1.266 73 G CA -0.402 44.722 45.100 0.040 0.000 0.825 73 G HN 0.271 nan 8.290 nan 0.000 0.483 74 T N 0.352 114.940 114.554 0.057 0.000 2.817 74 T HA 0.547 4.559 4.350 -0.563 0.000 0.293 74 T C -0.418 174.327 174.700 0.075 0.000 0.964 74 T CA -0.005 62.141 62.100 0.077 0.000 1.085 74 T CB 1.320 70.228 68.868 0.067 0.000 0.921 74 T HN 0.463 nan 8.240 nan 0.000 0.502 75 V N 5.125 125.104 119.914 0.108 0.000 2.588 75 V HA 0.468 4.250 4.120 -0.563 0.000 0.304 75 V C -0.361 175.816 176.094 0.137 0.000 1.042 75 V CA -0.884 61.468 62.300 0.088 0.000 0.877 75 V CB 1.748 33.598 31.823 0.044 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 4.920 126.198 121.223 0.091 0.000 2.322 76 L HA 0.742 4.744 4.340 -0.563 0.000 0.279 76 L C -0.648 176.260 176.870 0.064 0.000 1.036 76 L CA -0.834 54.063 54.840 0.096 0.000 0.807 76 L CB 1.856 43.951 42.059 0.061 0.000 1.226 76 L HN 0.308 nan 8.230 nan 0.000 0.433 77 V N 1.570 121.522 119.914 0.064 0.000 2.588 77 V HA 0.936 4.718 4.120 -0.563 0.000 0.304 77 V C 0.264 176.336 176.094 -0.037 0.000 1.042 77 V CA -0.152 62.150 62.300 0.003 0.000 0.877 77 V CB 1.509 33.333 31.823 0.001 0.000 0.996 77 V HN 1.009 nan 8.190 nan 0.000 0.425 78 G N 4.927 113.704 108.800 -0.040 0.000 2.427 78 G HA2 0.449 4.071 3.960 -0.563 0.000 0.306 78 G HA3 0.449 4.071 3.960 -0.563 0.000 0.306 78 G C -3.119 171.762 174.900 -0.032 0.000 1.280 78 G CA -0.493 44.581 45.100 -0.044 0.000 0.837 78 G HN 0.403 nan 8.290 nan 0.000 0.482 79 P HA 0.194 nan 4.420 nan 0.000 0.230 79 P C 0.057 177.348 177.300 -0.016 0.000 1.791 79 P CA 0.380 63.469 63.100 -0.018 0.000 1.020 79 P CB -0.038 31.655 31.700 -0.012 0.000 1.977 80 T N 2.212 116.755 114.554 -0.019 0.000 2.882 80 T HA 0.310 4.322 4.350 -0.563 0.000 0.287 80 T C -1.014 173.675 174.700 -0.019 0.000 0.992 80 T CA -2.001 60.088 62.100 -0.019 0.000 1.076 80 T CB 0.739 69.595 68.868 -0.020 0.000 0.961 80 T HN 0.083 nan 8.240 nan 0.000 0.490 81 P HA 0.103 nan 4.420 nan 0.000 0.223 81 P C 0.248 177.537 177.300 -0.017 0.000 1.151 81 P CA 0.436 63.525 63.100 -0.017 0.000 0.787 81 P CB 0.222 31.911 31.700 -0.018 0.000 0.788 82 V N -0.189 119.714 119.914 -0.019 0.000 3.049 82 V HA 0.374 4.156 4.120 -0.563 0.000 0.309 82 V C -1.336 174.747 176.094 -0.019 0.000 1.148 82 V CA -1.158 61.131 62.300 -0.018 0.000 0.990 82 V CB 2.269 34.082 31.823 -0.018 0.000 1.039 82 V HN -0.177 nan 8.190 nan 0.000 0.430 83 N N 4.454 123.142 118.700 -0.019 0.000 2.475 83 N HA 0.420 4.822 4.740 -0.563 0.000 0.267 83 N C -0.739 174.760 175.510 -0.018 0.000 1.169 83 N CA 0.380 53.418 53.050 -0.019 0.000 0.947 83 N CB 0.922 39.397 38.487 -0.020 0.000 1.061 83 N HN 0.589 nan 8.380 nan 0.000 0.466 84 I N 3.051 123.611 120.570 -0.017 0.000 2.436 84 I HA 0.305 4.137 4.170 -0.563 0.000 0.289 84 I C -0.289 175.820 176.117 -0.013 0.000 1.010 84 I CA -0.709 60.581 61.300 -0.017 0.000 1.098 84 I CB 1.774 39.763 38.000 -0.018 0.000 1.266 84 I HN 0.167 nan 8.210 nan 0.000 0.434 85 I N 5.468 126.030 120.570 -0.014 0.000 2.307 85 I HA 0.377 4.209 4.170 -0.563 0.000 0.289 85 I C 0.786 176.896 176.117 -0.012 0.000 1.021 85 I CA -0.006 61.287 61.300 -0.012 0.000 1.224 85 I CB 0.708 38.700 38.000 -0.014 0.000 1.376 85 I HN 0.613 nan 8.210 nan 0.000 0.470 86 G N 5.623 114.418 108.800 -0.008 0.000 2.537 86 G HA2 0.362 3.984 3.960 -0.563 0.000 0.297 86 G HA3 0.362 3.984 3.960 -0.563 0.000 0.297 86 G C 0.893 175.790 174.900 -0.006 0.000 1.310 86 G CA -0.515 44.580 45.100 -0.008 0.000 1.027 86 G HN 0.575 nan 8.290 nan 0.000 0.505 87 R N 0.172 120.669 120.500 -0.005 0.000 2.159 87 R HA -0.146 3.856 4.340 -0.563 0.000 0.237 87 R C 2.372 178.673 176.300 0.001 0.000 1.131 87 R CA 1.487 57.585 56.100 -0.003 0.000 0.982 87 R CB -0.184 30.114 30.300 -0.002 0.000 0.868 87 R HN 0.706 nan 8.270 nan 0.000 0.453 88 N N 1.156 119.859 118.700 0.006 0.000 2.223 88 N HA -0.190 4.212 4.740 -0.563 0.000 0.185 88 N C 1.529 177.045 175.510 0.010 0.000 1.016 88 N CA 1.436 54.492 53.050 0.011 0.000 0.863 88 N CB -0.235 38.262 38.487 0.017 0.000 0.983 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.262 120.965 121.223 0.007 0.000 2.515 89 L HA 0.237 4.239 4.340 -0.563 0.000 0.223 89 L C 2.294 179.162 176.870 -0.004 0.000 1.079 89 L CA -0.019 54.824 54.840 0.006 0.000 0.857 89 L CB -0.067 41.996 42.059 0.007 0.000 1.050 89 L HN -0.019 nan 8.230 nan 0.000 0.476 90 L N 0.090 121.306 121.223 -0.010 0.000 2.201 90 L HA -0.146 3.856 4.340 -0.563 0.000 0.212 90 L C 2.757 179.615 176.870 -0.020 0.000 1.105 90 L CA 1.745 56.571 54.840 -0.023 0.000 0.775 90 L CB -0.843 41.203 42.059 -0.023 0.000 0.913 90 L HN 0.417 nan 8.230 nan 0.000 0.440 91 T N -3.671 110.878 114.554 -0.008 0.000 2.857 91 T HA -0.177 3.835 4.350 -0.563 0.000 0.266 91 T C 1.769 176.469 174.700 0.001 0.000 1.048 91 T CA 0.716 62.814 62.100 -0.003 0.000 1.139 91 T CB -0.235 68.634 68.868 0.002 0.000 0.874 91 T HN 0.350 nan 8.240 nan 0.000 0.455 92 Q N 1.056 120.860 119.800 0.006 0.000 2.170 92 Q HA 0.042 4.044 4.340 -0.563 0.000 0.203 92 Q C 2.332 178.346 176.000 0.024 0.000 0.976 92 Q CA 1.415 57.228 55.803 0.018 0.000 0.858 92 Q CB -0.487 28.265 28.738 0.024 0.000 0.907 92 Q HN 0.845 nan 8.270 nan 0.000 0.433 93 I N -4.067 116.500 120.570 -0.004 0.000 3.793 93 I HA 0.348 4.181 4.170 -0.563 0.000 0.315 93 I C 0.851 176.925 176.117 -0.071 0.000 1.275 93 I CA 0.481 61.757 61.300 -0.039 0.000 1.214 93 I CB 0.003 37.920 38.000 -0.140 0.000 1.018 93 I HN 0.115 nan 8.210 nan 0.000 0.439 94 G N 1.389 110.170 108.800 -0.030 0.000 2.160 94 G HA2 -0.297 3.325 3.960 -0.563 0.000 0.244 94 G HA3 -0.297 3.325 3.960 -0.563 0.000 0.244 94 G C 0.180 175.055 174.900 -0.043 0.000 1.022 94 G CA 0.066 45.151 45.100 -0.024 0.000 0.741 94 G HN 0.581 nan 8.290 nan 0.000 0.508 95 C N 1.941 121.210 119.300 -0.052 0.000 2.514 95 C HA 0.808 4.930 4.460 -0.563 0.000 0.392 95 C C 1.179 176.155 174.990 -0.024 0.000 1.294 95 C CA 0.775 59.764 59.018 -0.048 0.000 1.957 95 C CB -0.376 27.330 27.740 -0.056 0.000 2.541 95 C HN 1.043 nan 8.230 nan 0.000 0.569 96 T N 4.442 118.986 114.554 -0.016 0.000 2.901 96 T HA 0.614 4.626 4.350 -0.563 0.000 0.293 96 T C -0.847 173.861 174.700 0.013 0.000 1.084 96 T CA -0.812 61.288 62.100 -0.000 0.000 1.008 96 T CB 1.031 69.899 68.868 0.001 0.000 1.170 96 T HN 0.595 nan 8.240 nan 0.000 0.509 97 L N 1.841 123.085 121.223 0.035 0.000 2.309 97 L HA 0.582 4.584 4.340 -0.563 0.000 0.282 97 L C -0.078 176.858 176.870 0.110 0.000 1.036 97 L CA -0.834 54.050 54.840 0.074 0.000 0.806 97 L CB 1.131 43.248 42.059 0.098 0.000 1.220 97 L HN 0.701 nan 8.230 nan 0.000 0.429 98 N N 3.572 122.360 118.700 0.146 0.000 2.264 98 N HA 0.673 5.076 4.740 -0.563 0.000 0.288 98 N C -1.289 174.379 175.510 0.263 0.000 1.094 98 N CA -0.303 52.816 53.050 0.116 0.000 0.817 98 N CB 3.013 41.524 38.487 0.041 0.000 1.604 98 N HN 0.431 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.189 4.527 -0.563 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574