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 2r5p_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.619 120.435 119.800 0.026 0.000 2.292 2 Q HA 0.652 4.993 4.340 0.003 0.000 0.270 2 Q C -1.401 174.622 176.000 0.039 0.000 1.024 2 Q CA -0.608 55.214 55.803 0.032 0.000 0.768 2 Q CB 1.404 30.165 28.738 0.037 0.000 1.250 2 Q HN 0.400 nan 8.270 nan 0.000 0.447 3 I N 3.952 124.542 120.570 0.034 0.000 2.339 3 I HA 0.286 4.458 4.170 0.003 0.000 0.290 3 I C 0.558 176.697 176.117 0.036 0.000 0.994 3 I CA -0.665 60.657 61.300 0.037 0.000 1.191 3 I CB 1.718 39.731 38.000 0.022 0.000 1.343 3 I HN 0.687 nan 8.210 nan 0.000 0.458 4 T N 3.677 118.274 114.554 0.071 0.000 2.816 4 T HA 0.477 4.829 4.350 0.003 0.000 0.282 4 T C 0.430 175.114 174.700 -0.026 0.000 0.993 4 T CA -0.597 61.540 62.100 0.062 0.000 0.994 4 T CB 1.338 70.374 68.868 0.280 0.000 1.025 4 T HN 0.483 nan 8.240 nan 0.000 0.529 5 L N -0.092 120.993 121.223 -0.230 0.000 2.965 5 L HA 0.337 4.679 4.340 0.003 0.000 0.254 5 L C 0.996 177.692 176.870 -0.290 0.000 1.220 5 L CA -0.589 54.108 54.840 -0.239 0.000 1.023 5 L CB -0.251 41.649 42.059 -0.265 0.000 1.355 5 L HN 0.757 nan 8.230 nan 0.000 0.545 6 W N 1.772 123.068 121.300 -0.006 0.000 2.421 6 W HA -0.080 4.580 4.660 0.001 0.000 0.270 6 W C 1.276 177.791 176.519 -0.008 0.000 1.233 6 W CA 0.400 57.741 57.345 -0.007 0.000 1.226 6 W CB 0.050 29.508 29.460 -0.005 0.000 1.121 6 W HN 0.147 nan 8.180 nan 0.000 0.579 7 K N -0.758 119.728 120.400 0.143 0.000 2.439 7 K HA 0.508 4.830 4.320 0.003 0.000 0.260 7 K C -0.303 176.314 176.600 0.029 0.000 1.032 7 K CA -1.118 55.217 56.287 0.081 0.000 0.882 7 K CB 0.880 33.434 32.500 0.089 0.000 1.420 7 K HN -0.307 nan 8.250 nan 0.000 0.455 8 R N 1.471 121.981 120.500 0.017 0.000 2.538 8 R HA 0.060 4.402 4.340 0.003 0.000 0.282 8 R C -1.879 174.423 176.300 0.003 0.000 1.009 8 R CA -1.090 55.010 56.100 -0.000 0.000 1.063 8 R CB -0.043 30.256 30.300 -0.001 0.000 0.945 8 R HN 0.464 nan 8.270 nan 0.000 0.414 9 P HA 0.057 nan 4.420 nan 0.000 0.237 9 P C -0.664 176.636 177.300 -0.001 0.000 1.788 9 P CA 0.247 63.346 63.100 -0.002 0.000 1.061 9 P CB 0.069 31.762 31.700 -0.011 0.000 1.967 10 L N 2.901 124.127 121.223 0.004 0.000 2.312 10 L HA 0.530 4.871 4.340 0.003 0.000 0.281 10 L C 0.839 177.711 176.870 0.004 0.000 1.070 10 L CA -0.853 53.988 54.840 0.002 0.000 0.805 10 L CB 1.627 43.688 42.059 0.003 0.000 1.174 10 L HN 0.101 nan 8.230 nan 0.000 0.434 11 V N -0.839 119.076 119.914 0.001 0.000 3.130 11 V HA 0.597 4.719 4.120 0.003 0.000 0.310 11 V C -0.198 175.895 176.094 -0.001 0.000 1.158 11 V CA -0.735 61.566 62.300 0.002 0.000 1.029 11 V CB 1.882 33.707 31.823 0.002 0.000 1.057 11 V HN 0.648 nan 8.190 nan 0.000 0.436 12 S N 2.332 118.032 115.700 -0.000 0.000 2.562 12 S HA 0.809 5.281 4.470 0.003 0.000 0.275 12 S C -0.149 174.448 174.600 -0.004 0.000 1.281 12 S CA -0.306 57.892 58.200 -0.003 0.000 1.045 12 S CB 0.644 63.843 63.200 -0.002 0.000 0.962 12 S HN 1.047 nan 8.310 nan 0.000 0.503 13 I N -0.409 120.157 120.570 -0.007 0.000 2.969 13 I HA 0.695 4.867 4.170 0.003 0.000 0.307 13 I C -1.024 175.086 176.117 -0.011 0.000 1.149 13 I CA -1.123 60.172 61.300 -0.008 0.000 1.008 13 I CB 2.178 40.173 38.000 -0.009 0.000 1.232 13 I HN 0.419 nan 8.210 nan 0.000 0.435 14 K N 3.762 124.155 120.400 -0.011 0.000 2.358 14 K HA 0.765 5.087 4.320 0.003 0.000 0.260 14 K C -2.039 174.550 176.600 -0.019 0.000 0.956 14 K CA -0.662 55.617 56.287 -0.015 0.000 0.834 14 K CB 2.200 34.693 32.500 -0.012 0.000 1.102 14 K HN 0.665 nan 8.250 nan 0.000 0.431 15 V N 3.042 122.940 119.914 -0.027 0.000 3.048 15 V HA 0.569 4.691 4.120 0.003 0.000 0.303 15 V C 0.142 176.206 176.094 -0.049 0.000 1.214 15 V CA 0.532 62.811 62.300 -0.036 0.000 0.984 15 V CB 1.685 33.485 31.823 -0.039 0.000 1.054 15 V HN 1.003 nan 8.190 nan 0.000 0.430 16 G N 3.770 112.534 108.800 -0.061 0.000 2.258 16 G HA2 0.024 3.986 3.960 0.003 0.000 0.274 16 G HA3 0.024 3.986 3.960 0.003 0.000 0.274 16 G C 1.511 176.381 174.900 -0.050 0.000 1.021 16 G CA 1.149 46.206 45.100 -0.072 0.000 0.798 16 G HN 2.706 nan 8.290 nan 0.000 0.507 17 G N -2.060 106.718 108.800 -0.037 0.000 2.166 17 G HA2 -0.249 3.712 3.960 0.003 0.000 0.260 17 G HA3 -0.249 3.712 3.960 0.003 0.000 0.260 17 G C 0.178 175.063 174.900 -0.025 0.000 0.986 17 G CA 1.332 46.416 45.100 -0.027 0.000 0.683 17 G HN 1.183 nan 8.290 nan 0.000 0.527 18 Q N -0.723 119.059 119.800 -0.029 0.000 2.377 18 Q HA 0.653 4.995 4.340 0.003 0.000 0.271 18 Q C -0.191 175.796 176.000 -0.022 0.000 1.077 18 Q CA -1.151 54.637 55.803 -0.025 0.000 0.820 18 Q CB 1.840 30.560 28.738 -0.031 0.000 1.347 18 Q HN 0.172 nan 8.270 nan 0.000 0.444 19 I N 2.300 122.860 120.570 -0.018 0.000 2.342 19 I HA 0.360 4.531 4.170 0.003 0.000 0.291 19 I C 0.002 176.110 176.117 -0.015 0.000 1.010 19 I CA 0.067 61.358 61.300 -0.014 0.000 1.308 19 I CB 0.501 38.494 38.000 -0.011 0.000 1.400 19 I HN 0.507 nan 8.210 nan 0.000 0.488 20 K N 3.956 124.347 120.400 -0.015 0.000 2.466 20 K HA 0.454 4.775 4.320 0.003 0.000 0.260 20 K C -0.750 175.843 176.600 -0.011 0.000 1.011 20 K CA -0.864 55.414 56.287 -0.015 0.000 0.871 20 K CB 2.714 35.202 32.500 -0.019 0.000 1.404 20 K HN 0.488 nan 8.250 nan 0.000 0.450 21 E N 0.743 120.937 120.200 -0.011 0.000 2.175 21 E HA 0.567 4.919 4.350 0.003 0.000 0.278 21 E C -1.642 174.952 176.600 -0.009 0.000 0.969 21 E CA -0.576 55.819 56.400 -0.008 0.000 0.796 21 E CB 1.524 31.220 29.700 -0.006 0.000 1.104 21 E HN 0.622 nan 8.360 nan 0.000 0.395 22 A N 3.798 126.613 122.820 -0.008 0.000 2.527 22 A HA 0.556 4.878 4.320 0.003 0.000 0.293 22 A C -1.779 175.800 177.584 -0.007 0.000 1.117 22 A CA -0.777 51.255 52.037 -0.009 0.000 0.723 22 A CB 1.390 20.385 19.000 -0.009 0.000 1.313 22 A HN 0.554 nan 8.150 nan 0.000 0.411 23 L N 1.138 122.356 121.223 -0.009 0.000 2.282 23 L HA 0.542 4.884 4.340 0.003 0.000 0.288 23 L C -0.822 176.042 176.870 -0.010 0.000 1.033 23 L CA -0.273 54.561 54.840 -0.010 0.000 0.807 23 L CB 0.828 42.879 42.059 -0.014 0.000 1.209 23 L HN 0.584 nan 8.230 nan 0.000 0.423 24 L N 5.106 126.323 121.223 -0.009 0.000 2.407 24 L HA 0.265 4.607 4.340 0.003 0.000 0.282 24 L C -0.425 176.437 176.870 -0.014 0.000 1.110 24 L CA -0.014 54.820 54.840 -0.009 0.000 0.863 24 L CB 0.231 42.286 42.059 -0.006 0.000 1.207 24 L HN 0.583 nan 8.230 nan 0.000 0.454 25 D N 2.037 122.429 120.400 -0.014 0.000 2.446 25 D HA 0.103 4.745 4.640 0.003 0.000 0.251 25 D C 1.233 177.523 176.300 -0.016 0.000 1.137 25 D CA -0.371 53.618 54.000 -0.019 0.000 0.890 25 D CB 1.462 42.249 40.800 -0.020 0.000 1.071 25 D HN 0.566 nan 8.370 nan 0.000 0.528 26 T N -0.190 114.354 114.554 -0.018 0.000 2.962 26 T HA -0.011 4.340 4.350 0.003 0.000 0.270 26 T C 1.712 176.402 174.700 -0.016 0.000 1.088 26 T CA 0.763 62.855 62.100 -0.013 0.000 1.127 26 T CB 0.024 68.885 68.868 -0.011 0.000 0.883 26 T HN 0.304 nan 8.240 nan 0.000 0.493 27 G N 0.675 109.460 108.800 -0.024 0.000 2.985 27 G HA2 0.489 4.451 3.960 0.003 0.000 0.209 27 G HA3 0.489 4.451 3.960 0.003 0.000 0.209 27 G C 0.428 175.312 174.900 -0.027 0.000 1.165 27 G CA 0.023 45.107 45.100 -0.027 0.000 0.776 27 G HN 0.821 nan 8.290 nan 0.000 0.541 28 A N 0.400 123.207 122.820 -0.022 0.000 2.260 28 A HA 0.529 4.851 4.320 0.003 0.000 0.314 28 A C 0.706 178.283 177.584 -0.011 0.000 1.257 28 A CA -0.498 51.526 52.037 -0.021 0.000 0.871 28 A CB 0.862 19.850 19.000 -0.020 0.000 1.166 28 A HN 0.052 nan 8.150 nan 0.000 0.522 29 D N 1.004 121.398 120.400 -0.010 0.000 2.117 29 D HA -0.054 4.588 4.640 0.003 0.000 0.198 29 D C 0.105 176.409 176.300 0.007 0.000 0.982 29 D CA 1.522 55.523 54.000 0.001 0.000 0.828 29 D CB 0.261 41.064 40.800 0.006 0.000 0.967 29 D HN 0.645 nan 8.370 nan 0.000 0.464 30 D N -0.565 119.839 120.400 0.007 0.000 2.525 30 D HA 0.279 4.921 4.640 0.003 0.000 0.249 30 D C -0.374 175.932 176.300 0.010 0.000 1.072 30 D CA -0.333 53.675 54.000 0.015 0.000 1.067 30 D CB 1.348 42.162 40.800 0.024 0.000 1.282 30 D HN -0.269 nan 8.370 nan 0.000 0.587 31 T N 0.554 115.119 114.554 0.017 0.000 2.756 31 T HA 0.417 4.769 4.350 0.003 0.000 0.290 31 T C -0.567 174.144 174.700 0.018 0.000 0.985 31 T CA -0.507 61.601 62.100 0.014 0.000 0.955 31 T CB 1.028 69.905 68.868 0.016 0.000 0.930 31 T HN 0.124 nan 8.240 nan 0.000 0.451 32 V N 6.018 125.936 119.914 0.008 0.000 2.656 32 V HA 0.713 4.835 4.120 0.003 0.000 0.307 32 V C -1.130 174.963 176.094 -0.002 0.000 1.051 32 V CA -0.826 61.479 62.300 0.008 0.000 0.893 32 V CB 1.273 33.099 31.823 0.005 0.000 0.999 32 V HN 0.844 nan 8.190 nan 0.000 0.426 33 I N 4.560 125.127 120.570 -0.005 0.000 2.785 33 I HA 0.489 4.660 4.170 0.003 0.000 0.302 33 I C 0.171 176.272 176.117 -0.025 0.000 1.069 33 I CA -0.862 60.427 61.300 -0.019 0.000 1.045 33 I CB 2.378 40.361 38.000 -0.027 0.000 1.236 33 I HN 0.653 nan 8.210 nan 0.000 0.429 34 E N 2.144 122.327 120.200 -0.028 0.000 2.442 34 E HA -0.042 4.310 4.350 0.003 0.000 0.260 34 E C -0.325 176.249 176.600 -0.043 0.000 1.148 34 E CA -0.293 56.088 56.400 -0.031 0.000 0.976 34 E CB 0.311 29.994 29.700 -0.028 0.000 0.967 34 E HN 0.328 nan 8.360 nan 0.000 0.454 35 E N 1.570 121.744 120.200 -0.044 0.000 2.820 35 E HA 0.008 4.359 4.350 0.003 0.000 0.251 35 E C -0.973 175.590 176.600 -0.063 0.000 0.944 35 E CA 0.794 57.160 56.400 -0.056 0.000 0.955 35 E CB 0.002 29.674 29.700 -0.047 0.000 0.904 35 E HN 0.450 nan 8.360 nan 0.000 0.513 36 I N 2.108 122.626 120.570 -0.087 0.000 2.947 36 I HA 0.525 4.697 4.170 0.003 0.000 0.301 36 I C -1.536 174.496 176.117 -0.142 0.000 1.453 36 I CA -0.893 60.347 61.300 -0.099 0.000 0.984 36 I CB 1.716 39.656 38.000 -0.101 0.000 1.333 36 I HN 0.572 nan 8.210 nan 0.000 0.475 37 A N 6.828 129.570 122.820 -0.129 0.000 2.269 37 A HA 0.714 5.036 4.320 0.003 0.000 0.302 37 A C -1.157 176.296 177.584 -0.219 0.000 1.266 37 A CA -0.296 51.655 52.037 -0.144 0.000 0.894 37 A CB 0.187 19.141 19.000 -0.077 0.000 1.147 37 A HN 0.576 nan 8.150 nan 0.000 0.537 38 L N 4.227 125.219 121.223 -0.386 0.000 2.342 38 L HA 0.556 4.898 4.340 0.003 0.000 0.271 38 L C -1.926 174.792 176.870 -0.253 0.000 1.008 38 L CA -1.971 52.585 54.840 -0.474 0.000 0.818 38 L CB 2.340 43.785 42.059 -1.023 0.000 1.296 38 L HN 0.583 nan 8.230 nan 0.000 0.427 39 P HA 0.443 nan 4.420 nan 0.000 0.276 39 P C -0.072 177.337 177.300 0.183 0.000 1.244 39 P CA 0.164 63.296 63.100 0.053 0.000 0.801 39 P CB 1.564 33.281 31.700 0.028 0.000 1.006 40 G N 1.186 110.104 108.800 0.197 0.000 2.685 40 G HA2 -0.130 3.832 3.960 0.003 0.000 0.387 40 G HA3 -0.130 3.832 3.960 0.003 0.000 0.387 40 G C -0.845 174.223 174.900 0.281 0.000 1.324 40 G CA -0.839 44.391 45.100 0.216 0.000 0.878 40 G HN 0.728 nan 8.290 nan 0.000 0.527 41 R N -0.278 120.321 120.500 0.164 0.000 2.532 41 R HA 0.650 4.992 4.340 0.003 0.000 0.272 41 R C 0.306 176.613 176.300 0.012 0.000 1.032 41 R CA -0.138 55.996 56.100 0.057 0.000 1.089 41 R CB 1.071 31.337 30.300 -0.056 0.000 1.098 41 R HN 0.742 nan 8.270 nan 0.000 0.526 42 W N 0.454 121.591 121.300 -0.271 0.000 2.902 42 W HA 0.572 5.234 4.660 0.003 0.000 0.346 42 W C -1.285 175.084 176.519 -0.251 0.000 1.139 42 W CA -1.091 55.976 57.345 -0.462 0.000 1.139 42 W CB 0.621 29.497 29.460 -0.973 0.000 1.439 42 W HN 0.350 nan 8.180 nan 0.000 0.558 43 K N 1.794 122.209 120.400 0.025 0.000 2.328 43 K HA 0.520 4.842 4.320 0.003 0.000 0.246 43 K C -2.489 174.241 176.600 0.217 0.000 0.955 43 K CA -1.736 54.533 56.287 -0.030 0.000 0.817 43 K CB 2.482 34.966 32.500 -0.026 0.000 1.208 43 K HN 0.072 nan 8.250 nan 0.000 0.432 44 P HA 0.210 nan 4.420 nan 0.000 0.279 44 P C -1.353 176.026 177.300 0.131 0.000 1.252 44 P CA -0.397 62.846 63.100 0.238 0.000 0.811 44 P CB 1.141 32.943 31.700 0.170 0.000 1.035 45 K N 1.406 121.879 120.400 0.122 0.000 2.562 45 K HA 0.467 4.789 4.320 0.003 0.000 0.267 45 K C -1.205 175.457 176.600 0.103 0.000 0.938 45 K CA -0.672 55.671 56.287 0.094 0.000 0.840 45 K CB 1.433 33.986 32.500 0.088 0.000 1.390 45 K HN 0.290 nan 8.250 nan 0.000 0.428 46 M N 5.395 125.065 119.600 0.117 0.000 2.205 46 M HA 0.418 4.900 4.480 0.003 0.000 0.344 46 M C -0.331 176.145 176.300 0.292 0.000 1.085 46 M CA -0.688 54.728 55.300 0.193 0.000 1.001 46 M CB 0.591 33.261 32.600 0.116 0.000 1.626 46 M HN 0.559 nan 8.290 nan 0.000 0.442 47 I N -0.021 120.712 120.570 0.272 0.000 2.509 47 I HA 0.971 5.143 4.170 0.003 0.000 0.293 47 I C -0.008 176.041 176.117 -0.113 0.000 1.020 47 I CA -0.763 60.616 61.300 0.132 0.000 1.088 47 I CB 2.159 40.181 38.000 0.037 0.000 1.267 47 I HN 0.640 nan 8.210 nan 0.000 0.430 48 G N 2.881 111.336 108.800 -0.575 0.000 2.495 48 G HA2 0.768 4.729 3.960 0.003 0.000 0.318 48 G HA3 0.768 4.729 3.960 0.003 0.000 0.318 48 G C -0.630 173.901 174.900 -0.615 0.000 1.257 48 G CA -0.567 43.747 45.100 -1.310 0.000 0.962 48 G HN 1.060 nan 8.290 nan 0.000 0.483 49 G N -0.087 108.439 108.800 -0.457 0.000 3.085 49 G HA2 0.489 4.451 3.960 0.003 0.000 0.264 49 G HA3 0.489 4.451 3.960 0.003 0.000 0.264 49 G C -1.046 173.741 174.900 -0.188 0.000 1.206 49 G CA -0.797 44.156 45.100 -0.245 0.000 0.809 49 G HN 0.588 nan 8.290 nan 0.000 0.592 50 I N 1.411 121.911 120.570 -0.116 0.000 2.648 50 I HA 0.392 4.564 4.170 0.003 0.000 0.284 50 I C 1.500 177.575 176.117 -0.071 0.000 1.153 50 I CA 1.823 63.076 61.300 -0.078 0.000 1.426 50 I CB 0.946 38.913 38.000 -0.055 0.000 1.381 50 I HN 1.306 nan 8.210 nan 0.000 0.571 51 G N 3.243 112.015 108.800 -0.047 0.000 2.176 51 G HA2 0.101 4.063 3.960 0.003 0.000 0.253 51 G HA3 0.101 4.063 3.960 0.003 0.000 0.253 51 G C 0.651 175.545 174.900 -0.011 0.000 0.979 51 G CA -0.025 45.061 45.100 -0.024 0.000 0.641 51 G HN 1.711 nan 8.290 nan 0.000 0.530 52 G N -1.504 107.269 108.800 -0.045 0.000 2.384 52 G HA2 0.354 4.316 3.960 0.003 0.000 0.204 52 G HA3 0.354 4.316 3.960 0.003 0.000 0.204 52 G C -0.438 174.398 174.900 -0.106 0.000 1.237 52 G CA -0.154 44.961 45.100 0.025 0.000 1.060 52 G HN 1.123 nan 8.290 nan 0.000 0.514 53 F N 0.675 120.627 119.950 0.003 0.000 2.483 53 F HA 0.830 5.359 4.527 0.003 0.000 0.329 53 F C 1.068 176.870 175.800 0.004 0.000 1.064 53 F CA -0.321 57.682 58.000 0.004 0.000 0.986 53 F CB 1.756 40.760 39.000 0.006 0.000 1.218 53 F HN 0.663 nan 8.300 nan 0.000 0.484 54 I N -1.240 119.439 120.570 0.182 0.000 2.828 54 I HA 0.584 4.756 4.170 0.003 0.000 0.302 54 I C -1.426 174.760 176.117 0.114 0.000 1.101 54 I CA -1.153 60.213 61.300 0.109 0.000 1.031 54 I CB 2.389 40.417 38.000 0.047 0.000 1.231 54 I HN 0.402 nan 8.210 nan 0.000 0.427 55 K N 4.299 124.746 120.400 0.078 0.000 2.227 55 K HA 0.620 4.942 4.320 0.003 0.000 0.280 55 K C -0.554 176.068 176.600 0.036 0.000 1.041 55 K CA -0.648 55.680 56.287 0.068 0.000 0.905 55 K CB 1.949 34.484 32.500 0.058 0.000 1.068 55 K HN 0.594 nan 8.250 nan 0.000 0.470 56 V N -0.142 119.796 119.914 0.039 0.000 3.141 56 V HA 0.572 4.694 4.120 0.003 0.000 0.312 56 V C -0.745 175.339 176.094 -0.017 0.000 1.157 56 V CA -1.359 60.940 62.300 -0.001 0.000 1.041 56 V CB 1.924 33.760 31.823 0.021 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.531 121.962 120.500 -0.115 0.000 2.346 57 R HA 0.480 4.822 4.340 0.003 0.000 0.311 57 R C -0.694 175.583 176.300 -0.038 0.000 0.983 57 R CA -0.447 55.526 56.100 -0.212 0.000 0.880 57 R CB 1.741 31.560 30.300 -0.801 0.000 1.100 57 R HN 0.889 nan 8.270 nan 0.000 0.453 58 Q N 3.485 123.304 119.800 0.031 0.000 2.368 58 Q HA 0.216 4.558 4.340 0.003 0.000 0.256 58 Q C -1.453 174.528 176.000 -0.032 0.000 0.980 58 Q CA -0.471 55.364 55.803 0.053 0.000 0.887 58 Q CB 0.703 29.487 28.738 0.076 0.000 1.221 58 Q HN 0.487 nan 8.270 nan 0.000 0.458 59 Y N 1.905 122.275 120.300 0.116 0.000 2.387 59 Y HA 0.363 4.915 4.550 0.003 0.000 0.336 59 Y C -0.011 175.933 175.900 0.073 0.000 1.067 59 Y CA -0.700 57.467 58.100 0.113 0.000 1.114 59 Y CB 1.428 39.937 38.460 0.081 0.000 1.208 59 Y HN 0.557 nan 8.280 nan 0.000 0.458 60 D N 0.985 121.504 120.400 0.200 0.000 2.340 60 D HA 0.167 4.809 4.640 0.003 0.000 0.243 60 D C -0.419 175.946 176.300 0.108 0.000 0.988 60 D CA -0.612 53.463 54.000 0.124 0.000 0.959 60 D CB 1.524 42.373 40.800 0.081 0.000 1.226 60 D HN 0.604 nan 8.370 nan 0.000 0.509 61 Q N 0.120 119.965 119.800 0.075 0.000 2.451 61 Q HA -0.175 4.167 4.340 0.003 0.000 0.305 61 Q C -0.825 175.207 176.000 0.054 0.000 1.345 61 Q CA 0.252 56.089 55.803 0.056 0.000 0.854 61 Q CB -0.595 28.172 28.738 0.049 0.000 1.162 61 Q HN 0.331 nan 8.270 nan 0.000 0.440 62 I N 1.410 122.013 120.570 0.055 0.000 2.396 62 I HA 0.276 4.448 4.170 0.003 0.000 0.292 62 I C 0.972 177.100 176.117 0.018 0.000 0.999 62 I CA -0.386 60.934 61.300 0.034 0.000 1.310 62 I CB 1.017 39.035 38.000 0.030 0.000 1.404 62 I HN 0.195 nan 8.210 nan 0.000 0.496 63 I N 6.763 127.337 120.570 0.007 0.000 2.474 63 I HA 0.343 4.515 4.170 0.003 0.000 0.287 63 I C 0.063 176.178 176.117 -0.004 0.000 1.048 63 I CA -0.072 61.230 61.300 0.003 0.000 1.383 63 I CB 1.176 39.177 38.000 0.001 0.000 1.412 63 I HN 0.436 nan 8.210 nan 0.000 0.531 64 I N 5.407 125.976 120.570 -0.001 0.000 2.644 64 I HA 0.304 4.476 4.170 0.003 0.000 0.291 64 I C -1.069 175.047 176.117 -0.003 0.000 1.180 64 I CA -0.368 60.929 61.300 -0.005 0.000 1.040 64 I CB 1.870 39.868 38.000 -0.003 0.000 1.255 64 I HN 0.617 nan 8.210 nan 0.000 0.422 65 E N 7.983 128.180 120.200 -0.005 0.000 2.156 65 E HA 0.592 4.944 4.350 0.003 0.000 0.279 65 E C -1.173 175.426 176.600 -0.002 0.000 0.965 65 E CA -0.569 55.830 56.400 -0.003 0.000 0.789 65 E CB 2.337 32.035 29.700 -0.003 0.000 1.098 65 E HN 0.431 nan 8.360 nan 0.000 0.397 66 I N 1.752 122.322 120.570 -0.000 0.000 2.512 66 I HA 0.141 4.313 4.170 0.003 0.000 0.287 66 I C -0.381 175.738 176.117 0.002 0.000 1.069 66 I CA -0.990 60.310 61.300 0.000 0.000 1.056 66 I CB 1.797 39.798 38.000 0.001 0.000 1.229 66 I HN 0.710 nan 8.210 nan 0.000 0.429 67 C N 5.109 124.410 119.300 0.002 0.000 4.028 67 C HA -0.139 4.323 4.460 0.003 0.000 0.300 67 C C 1.609 176.601 174.990 0.004 0.000 1.399 67 C CA 0.722 59.742 59.018 0.004 0.000 2.051 67 C CB -2.590 25.153 27.740 0.005 0.000 1.318 67 C HN 1.377 nan 8.230 nan 0.000 0.696 68 G N -0.149 108.653 108.800 0.003 0.000 2.166 68 G HA2 -0.274 3.688 3.960 0.003 0.000 0.260 68 G HA3 -0.274 3.688 3.960 0.003 0.000 0.260 68 G C -0.092 174.810 174.900 0.003 0.000 0.986 68 G CA 1.012 46.114 45.100 0.003 0.000 0.683 68 G HN 0.758 nan 8.290 nan 0.000 0.527 69 K N -0.278 120.124 120.400 0.003 0.000 2.318 69 K HA 0.528 4.850 4.320 0.003 0.000 0.249 69 K C -0.110 176.492 176.600 0.003 0.000 0.942 69 K CA -0.848 55.441 56.287 0.003 0.000 0.808 69 K CB 1.716 34.218 32.500 0.004 0.000 1.189 69 K HN 0.073 nan 8.250 nan 0.000 0.428 70 K N 1.052 121.454 120.400 0.003 0.000 2.159 70 K HA 0.578 4.900 4.320 0.003 0.000 0.266 70 K C -1.004 175.599 176.600 0.005 0.000 0.975 70 K CA -0.584 55.705 56.287 0.003 0.000 0.865 70 K CB 1.849 34.352 32.500 0.004 0.000 1.087 70 K HN 0.639 nan 8.250 nan 0.000 0.446 71 A N 3.494 126.317 122.820 0.006 0.000 2.414 71 A HA 0.702 5.024 4.320 0.003 0.000 0.306 71 A C -0.970 176.620 177.584 0.010 0.000 1.054 71 A CA -0.782 51.259 52.037 0.008 0.000 0.724 71 A CB 0.862 19.867 19.000 0.008 0.000 1.267 71 A HN 0.695 nan 8.150 nan 0.000 0.418 72 I N 1.848 122.426 120.570 0.013 0.000 2.468 72 I HA 0.657 4.828 4.170 0.003 0.000 0.285 72 I C 0.484 176.615 176.117 0.022 0.000 1.039 72 I CA -0.167 61.143 61.300 0.017 0.000 1.074 72 I CB 2.000 40.010 38.000 0.017 0.000 1.228 72 I HN 0.936 nan 8.210 nan 0.000 0.436 73 G N 3.341 112.159 108.800 0.029 0.000 2.494 73 G HA2 0.305 4.267 3.960 0.003 0.000 0.308 73 G HA3 0.305 4.267 3.960 0.003 0.000 0.308 73 G C -1.183 173.747 174.900 0.049 0.000 1.263 73 G CA -0.458 44.663 45.100 0.035 0.000 0.840 73 G HN 0.288 nan 8.290 nan 0.000 0.479 74 T N 0.455 115.041 114.554 0.052 0.000 2.870 74 T HA 0.484 4.836 4.350 0.003 0.000 0.300 74 T C -0.206 174.537 174.700 0.072 0.000 0.989 74 T CA 0.168 62.310 62.100 0.071 0.000 1.139 74 T CB 1.095 70.000 68.868 0.062 0.000 0.920 74 T HN 0.563 nan 8.240 nan 0.000 0.537 75 V N 5.226 125.202 119.914 0.104 0.000 2.577 75 V HA 0.436 4.557 4.120 0.003 0.000 0.303 75 V C -0.207 175.972 176.094 0.143 0.000 1.042 75 V CA -0.915 61.439 62.300 0.091 0.000 0.872 75 V CB 1.703 33.560 31.823 0.058 0.000 0.998 75 V HN 0.717 nan 8.190 nan 0.000 0.423 76 L N 4.755 126.038 121.223 0.099 0.000 2.322 76 L HA 0.745 5.087 4.340 0.003 0.000 0.279 76 L C -0.643 176.275 176.870 0.079 0.000 1.036 76 L CA -0.848 54.055 54.840 0.104 0.000 0.807 76 L CB 1.843 43.940 42.059 0.064 0.000 1.226 76 L HN 0.331 nan 8.230 nan 0.000 0.433 77 V N 1.344 121.310 119.914 0.086 0.000 2.540 77 V HA 0.954 5.076 4.120 0.003 0.000 0.302 77 V C 0.290 176.373 176.094 -0.018 0.000 1.035 77 V CA -0.252 62.065 62.300 0.028 0.000 0.873 77 V CB 1.449 33.298 31.823 0.043 0.000 0.992 77 V HN 1.022 nan 8.190 nan 0.000 0.428 78 G N 4.538 113.321 108.800 -0.027 0.000 2.321 78 G HA2 0.431 4.393 3.960 0.003 0.000 0.296 78 G HA3 0.431 4.393 3.960 0.003 0.000 0.296 78 G C -3.180 171.705 174.900 -0.025 0.000 1.287 78 G CA -0.526 44.554 45.100 -0.033 0.000 0.846 78 G HN 0.437 nan 8.290 nan 0.000 0.508 79 P HA 0.206 nan 4.420 nan 0.000 0.230 79 P C -0.049 177.244 177.300 -0.012 0.000 1.791 79 P CA 0.390 63.481 63.100 -0.014 0.000 1.020 79 P CB 0.047 31.742 31.700 -0.009 0.000 1.977 80 T N 1.924 116.469 114.554 -0.015 0.000 2.837 80 T HA 0.345 4.696 4.350 0.003 0.000 0.285 80 T C -1.365 173.325 174.700 -0.016 0.000 0.984 80 T CA -2.051 60.040 62.100 -0.016 0.000 1.049 80 T CB 0.803 69.661 68.868 -0.016 0.000 0.947 80 T HN -0.033 nan 8.240 nan 0.000 0.472 81 P HA -0.020 nan 4.420 nan 0.000 0.216 81 P C -0.014 177.277 177.300 -0.015 0.000 1.150 81 P CA 0.866 63.956 63.100 -0.016 0.000 0.843 81 P CB 0.007 31.697 31.700 -0.017 0.000 0.787 82 V N -5.487 114.417 119.914 -0.017 0.000 3.114 82 V HA 0.497 4.619 4.120 0.003 0.000 0.308 82 V C -0.838 175.246 176.094 -0.016 0.000 1.168 82 V CA -1.430 60.861 62.300 -0.016 0.000 1.015 82 V CB 1.981 33.795 31.823 -0.015 0.000 1.050 82 V HN -0.242 nan 8.190 nan 0.000 0.433 83 N N 2.159 120.850 118.700 -0.015 0.000 2.497 83 N HA 0.511 5.252 4.740 0.003 0.000 0.268 83 N C -0.788 174.714 175.510 -0.013 0.000 1.171 83 N CA 0.215 53.256 53.050 -0.015 0.000 0.948 83 N CB 1.279 39.757 38.487 -0.015 0.000 1.069 83 N HN 0.726 nan 8.380 nan 0.000 0.460 84 I N 3.111 123.674 120.570 -0.012 0.000 2.418 84 I HA 0.263 4.435 4.170 0.003 0.000 0.287 84 I C -0.354 175.759 176.117 -0.007 0.000 1.008 84 I CA -0.779 60.514 61.300 -0.011 0.000 1.104 84 I CB 1.653 39.644 38.000 -0.014 0.000 1.264 84 I HN 0.157 nan 8.210 nan 0.000 0.438 85 I N 5.749 126.315 120.570 -0.007 0.000 2.297 85 I HA 0.339 4.510 4.170 0.003 0.000 0.291 85 I C 0.900 177.015 176.117 -0.003 0.000 1.033 85 I CA 0.004 61.302 61.300 -0.003 0.000 1.253 85 I CB 0.393 38.392 38.000 -0.003 0.000 1.396 85 I HN 0.587 nan 8.210 nan 0.000 0.476 86 G N 5.656 114.456 108.800 0.000 0.000 2.537 86 G HA2 0.367 4.329 3.960 0.003 0.000 0.297 86 G HA3 0.367 4.329 3.960 0.003 0.000 0.297 86 G C 0.921 175.823 174.900 0.003 0.000 1.310 86 G CA -0.543 44.557 45.100 -0.000 0.000 1.027 86 G HN 0.559 nan 8.290 nan 0.000 0.505 87 R N 0.104 120.605 120.500 0.003 0.000 2.139 87 R HA -0.156 4.185 4.340 0.003 0.000 0.243 87 R C 2.444 178.749 176.300 0.009 0.000 1.145 87 R CA 1.592 57.695 56.100 0.006 0.000 0.976 87 R CB -0.178 30.126 30.300 0.006 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.449 88 N N 0.531 119.237 118.700 0.012 0.000 2.205 88 N HA -0.198 4.544 4.740 0.003 0.000 0.186 88 N C 1.460 176.978 175.510 0.014 0.000 1.015 88 N CA 1.546 54.605 53.050 0.015 0.000 0.862 88 N CB -0.096 38.403 38.487 0.020 0.000 0.986 88 N HN 0.206 nan 8.380 nan 0.000 0.429 89 M N 0.216 119.824 119.600 0.012 0.000 2.447 89 M HA 0.212 4.694 4.480 0.003 0.000 0.266 89 M C 2.333 178.638 176.300 0.008 0.000 1.120 89 M CA 0.242 55.549 55.300 0.011 0.000 1.166 89 M CB -0.611 31.995 32.600 0.010 0.000 1.349 89 M HN 0.059 nan 8.290 nan 0.000 0.463 90 L N 0.488 121.715 121.223 0.007 0.000 2.079 90 L HA -0.220 4.121 4.340 0.003 0.000 0.210 90 L C 2.634 179.508 176.870 0.007 0.000 1.081 90 L CA 1.904 56.748 54.840 0.006 0.000 0.752 90 L CB -1.116 40.945 42.059 0.005 0.000 0.896 90 L HN 0.432 nan 8.230 nan 0.000 0.433 91 T N -3.635 110.924 114.554 0.008 0.000 2.821 91 T HA -0.234 4.117 4.350 0.003 0.000 0.267 91 T C 1.776 176.481 174.700 0.008 0.000 1.046 91 T CA 0.955 63.060 62.100 0.008 0.000 1.139 91 T CB -0.310 68.564 68.868 0.009 0.000 0.871 91 T HN 0.349 nan 8.240 nan 0.000 0.454 92 Q N 0.655 120.460 119.800 0.009 0.000 2.170 92 Q HA 0.067 4.409 4.340 0.003 0.000 0.203 92 Q C 2.201 178.206 176.000 0.007 0.000 0.976 92 Q CA 1.106 56.914 55.803 0.008 0.000 0.858 92 Q CB -0.409 28.335 28.738 0.010 0.000 0.907 92 Q HN 0.572 nan 8.270 nan 0.000 0.433 93 L N -0.872 120.355 121.223 0.007 0.000 2.599 93 L HA 0.099 4.440 4.340 0.003 0.000 0.230 93 L C 1.112 177.986 176.870 0.006 0.000 1.141 93 L CA 0.388 55.231 54.840 0.006 0.000 0.877 93 L CB -0.242 41.821 42.059 0.006 0.000 1.009 93 L HN 0.345 nan 8.230 nan 0.000 0.447 94 G N 0.016 108.820 108.800 0.006 0.000 2.176 94 G HA2 -0.310 3.651 3.960 0.003 0.000 0.252 94 G HA3 -0.310 3.651 3.960 0.003 0.000 0.252 94 G C 0.213 175.117 174.900 0.006 0.000 1.024 94 G CA 0.144 45.247 45.100 0.006 0.000 0.755 94 G HN 0.372 nan 8.290 nan 0.000 0.507 95 C N 1.618 120.923 119.300 0.007 0.000 2.593 95 C HA 0.822 5.284 4.460 0.003 0.000 0.409 95 C C 1.127 176.122 174.990 0.010 0.000 1.304 95 C CA 0.842 59.865 59.018 0.008 0.000 2.007 95 C CB -0.117 27.628 27.740 0.008 0.000 2.614 95 C HN 1.169 nan 8.230 nan 0.000 0.585 96 T N 4.385 118.946 114.554 0.012 0.000 2.883 96 T HA 0.571 4.923 4.350 0.003 0.000 0.301 96 T C -0.965 173.750 174.700 0.026 0.000 1.158 96 T CA -0.800 61.310 62.100 0.016 0.000 1.007 96 T CB 0.850 69.723 68.868 0.009 0.000 1.186 96 T HN 0.593 nan 8.240 nan 0.000 0.499 97 L N 2.242 123.490 121.223 0.042 0.000 2.307 97 L HA 0.560 4.902 4.340 0.003 0.000 0.282 97 L C 0.095 177.020 176.870 0.091 0.000 1.051 97 L CA -0.871 54.016 54.840 0.077 0.000 0.804 97 L CB 0.935 43.059 42.059 0.109 0.000 1.197 97 L HN 0.679 nan 8.230 nan 0.000 0.431 98 N N 3.795 122.564 118.700 0.116 0.000 2.295 98 N HA 0.666 5.408 4.740 0.003 0.000 0.293 98 N C -1.163 174.460 175.510 0.188 0.000 1.040 98 N CA -0.292 52.800 53.050 0.070 0.000 0.840 98 N CB 2.918 41.421 38.487 0.026 0.000 1.468 98 N HN 0.460 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.011 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 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574