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 1iiq_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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 0.774 120.590 119.800 0.027 0.000 2.322 2 Q HA 0.673 5.022 4.340 0.015 0.000 0.265 2 Q C -1.142 174.878 176.000 0.033 0.000 0.985 2 Q CA -0.697 55.122 55.803 0.027 0.000 0.849 2 Q CB 1.176 29.935 28.738 0.035 0.000 1.274 2 Q HN 0.401 nan 8.270 nan 0.000 0.449 3 I N 4.059 124.643 120.570 0.024 0.000 2.355 3 I HA 0.267 4.446 4.170 0.015 0.000 0.288 3 I C 0.415 176.547 176.117 0.025 0.000 0.999 3 I CA -0.736 60.581 61.300 0.027 0.000 1.163 3 I CB 1.751 39.757 38.000 0.011 0.000 1.316 3 I HN 0.700 nan 8.210 nan 0.000 0.454 4 T N 3.583 118.172 114.554 0.059 0.000 2.816 4 T HA 0.473 4.832 4.350 0.015 0.000 0.282 4 T C 0.466 175.141 174.700 -0.040 0.000 0.993 4 T CA -0.595 61.531 62.100 0.044 0.000 0.994 4 T CB 1.358 70.371 68.868 0.241 0.000 1.025 4 T HN 0.478 nan 8.240 nan 0.000 0.529 5 L N -0.175 120.902 121.223 -0.245 0.000 2.965 5 L HA 0.330 4.679 4.340 0.015 0.000 0.254 5 L C 0.944 177.636 176.870 -0.296 0.000 1.220 5 L CA -0.565 54.123 54.840 -0.253 0.000 1.023 5 L CB -0.259 41.633 42.059 -0.277 0.000 1.355 5 L HN 0.759 nan 8.230 nan 0.000 0.545 6 W N 0.590 121.884 121.300 -0.010 0.000 2.465 6 W HA -0.006 4.664 4.660 0.015 0.000 0.268 6 W C 1.091 177.604 176.519 -0.010 0.000 1.242 6 W CA 0.261 57.599 57.345 -0.010 0.000 1.248 6 W CB 0.025 29.480 29.460 -0.008 0.000 1.118 6 W HN 0.220 nan 8.180 nan 0.000 0.587 7 Q N -0.656 119.234 119.800 0.151 0.000 2.496 7 Q HA 0.411 4.760 4.340 0.015 0.000 0.286 7 Q C -0.274 175.745 176.000 0.031 0.000 1.103 7 Q CA -1.259 54.596 55.803 0.086 0.000 0.813 7 Q CB 1.785 30.576 28.738 0.088 0.000 1.444 7 Q HN -0.166 nan 8.270 nan 0.000 0.443 8 R N 1.978 122.488 120.500 0.018 0.000 2.570 8 R HA 0.073 4.422 4.340 0.015 0.000 0.277 8 R C -1.925 174.376 176.300 0.003 0.000 1.039 8 R CA -0.919 55.181 56.100 -0.001 0.000 1.065 8 R CB -0.032 30.267 30.300 -0.001 0.000 0.964 8 R HN 0.296 nan 8.270 nan 0.000 0.428 9 P HA 0.045 nan 4.420 nan 0.000 0.230 9 P C -0.747 176.552 177.300 -0.002 0.000 1.791 9 P CA 0.245 63.342 63.100 -0.005 0.000 1.020 9 P CB 0.076 31.766 31.700 -0.017 0.000 1.977 10 L N 2.617 123.843 121.223 0.004 0.000 2.292 10 L HA 0.427 4.776 4.340 0.015 0.000 0.284 10 L C 0.930 177.805 176.870 0.008 0.000 1.065 10 L CA -0.684 54.158 54.840 0.004 0.000 0.806 10 L CB 1.473 43.535 42.059 0.005 0.000 1.175 10 L HN 0.098 nan 8.230 nan 0.000 0.431 11 V N -0.435 119.483 119.914 0.006 0.000 3.158 11 V HA 0.640 4.769 4.120 0.015 0.000 0.311 11 V C -0.179 175.921 176.094 0.010 0.000 1.181 11 V CA -0.654 61.652 62.300 0.011 0.000 1.054 11 V CB 2.028 33.858 31.823 0.013 0.000 1.085 11 V HN 0.606 nan 8.190 nan 0.000 0.446 12 T N 3.408 117.971 114.554 0.014 0.000 2.799 12 T HA 0.729 5.088 4.350 0.015 0.000 0.286 12 T C -0.062 174.646 174.700 0.015 0.000 0.973 12 T CA -0.021 62.086 62.100 0.012 0.000 1.035 12 T CB 0.719 69.594 68.868 0.012 0.000 0.932 12 T HN 0.929 nan 8.240 nan 0.000 0.469 13 I N -0.296 120.279 120.570 0.009 0.000 3.067 13 I HA 0.809 4.988 4.170 0.015 0.000 0.312 13 I C -0.729 175.391 176.117 0.004 0.000 1.073 13 I CA -1.332 59.974 61.300 0.010 0.000 1.016 13 I CB 2.265 40.268 38.000 0.006 0.000 1.227 13 I HN 0.382 nan 8.210 nan 0.000 0.456 14 K N 3.820 124.222 120.400 0.004 0.000 2.471 14 K HA 0.698 5.028 4.320 0.015 0.000 0.252 14 K C -1.946 174.650 176.600 -0.007 0.000 0.938 14 K CA -0.632 55.653 56.287 -0.003 0.000 0.796 14 K CB 2.323 34.822 32.500 -0.001 0.000 1.161 14 K HN 0.819 nan 8.250 nan 0.000 0.425 15 I N 2.669 123.230 120.570 -0.016 0.000 2.607 15 I HA 0.389 4.568 4.170 0.015 0.000 0.290 15 I C 0.319 176.416 176.117 -0.032 0.000 1.129 15 I CA 0.060 61.346 61.300 -0.025 0.000 1.042 15 I CB 1.888 39.868 38.000 -0.033 0.000 1.242 15 I HN 0.878 nan 8.210 nan 0.000 0.421 16 G N 4.566 113.347 108.800 -0.033 0.000 2.249 16 G HA2 -0.143 3.826 3.960 0.015 0.000 0.273 16 G HA3 -0.143 3.826 3.960 0.015 0.000 0.273 16 G C 1.054 175.940 174.900 -0.024 0.000 1.036 16 G CA 0.536 45.616 45.100 -0.034 0.000 0.824 16 G HN 2.099 nan 8.290 nan 0.000 0.504 17 G N -2.395 106.394 108.800 -0.018 0.000 2.184 17 G HA2 -0.241 3.728 3.960 0.015 0.000 0.264 17 G HA3 -0.241 3.728 3.960 0.015 0.000 0.264 17 G C 0.261 175.153 174.900 -0.014 0.000 0.975 17 G CA 1.224 46.316 45.100 -0.014 0.000 0.642 17 G HN 1.127 nan 8.290 nan 0.000 0.536 18 Q N -0.339 119.451 119.800 -0.017 0.000 2.309 18 Q HA 0.680 5.029 4.340 0.015 0.000 0.264 18 Q C 0.433 176.424 176.000 -0.014 0.000 1.008 18 Q CA -0.577 55.217 55.803 -0.016 0.000 0.853 18 Q CB 1.775 30.501 28.738 -0.021 0.000 1.314 18 Q HN 0.408 nan 8.270 nan 0.000 0.448 19 L N 1.844 123.061 121.223 -0.010 0.000 2.312 19 L HA 0.492 4.841 4.340 0.015 0.000 0.281 19 L C 0.264 177.128 176.870 -0.009 0.000 1.070 19 L CA -0.180 54.655 54.840 -0.007 0.000 0.805 19 L CB 0.719 42.775 42.059 -0.004 0.000 1.174 19 L HN 0.345 nan 8.230 nan 0.000 0.434 20 K N 1.701 122.096 120.400 -0.008 0.000 2.509 20 K HA 0.408 4.737 4.320 0.015 0.000 0.266 20 K C -1.286 175.311 176.600 -0.005 0.000 0.987 20 K CA -0.896 55.386 56.287 -0.009 0.000 0.868 20 K CB 2.671 35.162 32.500 -0.014 0.000 1.421 20 K HN 0.446 nan 8.250 nan 0.000 0.444 21 E N 0.849 121.046 120.200 -0.005 0.000 2.191 21 E HA 0.590 4.950 4.350 0.015 0.000 0.278 21 E C -1.570 175.027 176.600 -0.005 0.000 0.972 21 E CA -0.592 55.807 56.400 -0.003 0.000 0.804 21 E CB 1.463 31.162 29.700 -0.002 0.000 1.110 21 E HN 0.621 nan 8.360 nan 0.000 0.394 22 A N 3.825 126.643 122.820 -0.003 0.000 2.539 22 A HA 0.514 4.843 4.320 0.015 0.000 0.296 22 A C -1.767 175.814 177.584 -0.005 0.000 1.073 22 A CA -0.766 51.268 52.037 -0.005 0.000 0.700 22 A CB 1.365 20.363 19.000 -0.005 0.000 1.296 22 A HN 0.551 nan 8.150 nan 0.000 0.405 23 L N 1.564 122.782 121.223 -0.008 0.000 2.275 23 L HA 0.542 4.892 4.340 0.015 0.000 0.288 23 L C -0.752 176.110 176.870 -0.013 0.000 1.046 23 L CA -0.255 54.579 54.840 -0.011 0.000 0.805 23 L CB 0.732 42.783 42.059 -0.014 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.101 126.316 121.223 -0.014 0.000 2.385 24 L HA 0.272 4.622 4.340 0.015 0.000 0.281 24 L C -0.344 176.513 176.870 -0.021 0.000 1.106 24 L CA -0.010 54.820 54.840 -0.017 0.000 0.856 24 L CB 0.291 42.338 42.059 -0.020 0.000 1.186 24 L HN 0.582 nan 8.230 nan 0.000 0.453 25 D N 2.201 122.590 120.400 -0.020 0.000 2.461 25 D HA 0.105 4.754 4.640 0.015 0.000 0.240 25 D C 1.158 177.445 176.300 -0.021 0.000 1.094 25 D CA -0.334 53.653 54.000 -0.023 0.000 0.868 25 D CB 1.587 42.374 40.800 -0.022 0.000 1.062 25 D HN 0.592 nan 8.370 nan 0.000 0.530 26 T N -0.208 114.332 114.554 -0.022 0.000 3.035 26 T HA 0.033 4.392 4.350 0.015 0.000 0.268 26 T C 1.663 176.353 174.700 -0.017 0.000 1.109 26 T CA 0.658 62.748 62.100 -0.017 0.000 1.119 26 T CB 0.125 68.985 68.868 -0.014 0.000 0.900 26 T HN 0.293 nan 8.240 nan 0.000 0.503 27 G N 0.648 109.434 108.800 -0.023 0.000 2.985 27 G HA2 0.496 4.466 3.960 0.015 0.000 0.209 27 G HA3 0.496 4.466 3.960 0.015 0.000 0.209 27 G C 0.454 175.339 174.900 -0.024 0.000 1.165 27 G CA 0.039 45.125 45.100 -0.025 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.413 123.221 122.820 -0.020 0.000 2.276 28 A HA 0.543 4.872 4.320 0.015 0.000 0.316 28 A C 0.623 178.202 177.584 -0.009 0.000 1.229 28 A CA -0.491 51.535 52.037 -0.018 0.000 0.851 28 A CB 0.911 19.901 19.000 -0.017 0.000 1.165 28 A HN 0.039 nan 8.150 nan 0.000 0.513 29 D N 0.865 121.262 120.400 -0.005 0.000 2.149 29 D HA -0.031 4.618 4.640 0.015 0.000 0.201 29 D C 0.034 176.339 176.300 0.008 0.000 0.972 29 D CA 1.452 55.454 54.000 0.003 0.000 0.835 29 D CB 0.240 41.045 40.800 0.009 0.000 0.966 29 D HN 0.635 nan 8.370 nan 0.000 0.476 30 D N -0.440 119.965 120.400 0.008 0.000 2.467 30 D HA 0.272 4.921 4.640 0.015 0.000 0.245 30 D C -0.323 175.983 176.300 0.011 0.000 1.038 30 D CA -0.332 53.677 54.000 0.015 0.000 1.038 30 D CB 1.432 42.246 40.800 0.023 0.000 1.278 30 D HN -0.270 nan 8.370 nan 0.000 0.564 31 T N 0.571 115.136 114.554 0.017 0.000 2.749 31 T HA 0.437 4.796 4.350 0.015 0.000 0.287 31 T C -0.203 174.508 174.700 0.018 0.000 0.970 31 T CA -0.519 61.589 62.100 0.014 0.000 0.980 31 T CB 0.887 69.765 68.868 0.017 0.000 0.924 31 T HN 0.048 nan 8.240 nan 0.000 0.456 32 V N 5.589 125.507 119.914 0.008 0.000 2.444 32 V HA 0.528 4.657 4.120 0.015 0.000 0.294 32 V C -0.277 175.816 176.094 -0.003 0.000 1.022 32 V CA -0.876 61.428 62.300 0.007 0.000 0.850 32 V CB 1.443 33.266 31.823 0.001 0.000 0.992 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 2.992 124.212 121.223 -0.005 0.000 2.330 33 L HA 0.602 4.951 4.340 0.015 0.000 0.271 33 L C 0.383 177.238 176.870 -0.025 0.000 1.013 33 L CA -0.801 54.029 54.840 -0.018 0.000 0.816 33 L CB 2.277 44.319 42.059 -0.027 0.000 1.287 33 L HN 0.608 nan 8.230 nan 0.000 0.435 34 E N 1.031 121.215 120.200 -0.028 0.000 2.422 34 E HA 0.023 4.382 4.350 0.015 0.000 0.260 34 E C -0.479 176.096 176.600 -0.042 0.000 1.108 34 E CA -0.493 55.889 56.400 -0.030 0.000 0.943 34 E CB 0.488 30.172 29.700 -0.026 0.000 0.961 34 E HN 0.317 nan 8.360 nan 0.000 0.443 35 E N 1.956 122.130 120.200 -0.043 0.000 2.765 35 E HA -0.084 4.275 4.350 0.015 0.000 0.256 35 E C -0.006 176.559 176.600 -0.059 0.000 0.935 35 E CA 1.044 57.412 56.400 -0.055 0.000 0.954 35 E CB -0.007 29.666 29.700 -0.046 0.000 0.908 35 E HN 0.417 nan 8.360 nan 0.000 0.500 36 M N -0.682 118.870 119.600 -0.080 0.000 2.949 36 M HA 0.349 4.838 4.480 0.015 0.000 0.270 36 M C -0.776 175.452 176.300 -0.121 0.000 1.221 36 M CA -0.967 54.280 55.300 -0.088 0.000 0.818 36 M CB 1.909 34.454 32.600 -0.093 0.000 1.635 36 M HN 0.118 nan 8.290 nan 0.000 0.492 37 S N 0.999 116.630 115.700 -0.115 0.000 2.480 37 S HA 0.815 5.294 4.470 0.015 0.000 0.286 37 S C -1.116 173.361 174.600 -0.205 0.000 1.180 37 S CA -0.603 57.520 58.200 -0.128 0.000 1.075 37 S CB 0.458 63.618 63.200 -0.067 0.000 0.996 37 S HN 0.628 nan 8.310 nan 0.000 0.487 38 L N 5.227 126.252 121.223 -0.329 0.000 2.371 38 L HA 0.631 4.980 4.340 0.015 0.000 0.262 38 L C -2.015 174.730 176.870 -0.208 0.000 1.006 38 L CA -2.136 52.444 54.840 -0.433 0.000 0.818 38 L CB 2.469 43.919 42.059 -1.015 0.000 1.354 38 L HN 0.579 nan 8.230 nan 0.000 0.415 39 P HA 0.415 nan 4.420 nan 0.000 0.276 39 P C 0.006 177.426 177.300 0.201 0.000 1.252 39 P CA 0.214 63.353 63.100 0.065 0.000 0.802 39 P CB 1.329 33.051 31.700 0.037 0.000 1.035 40 G N 0.850 109.765 108.800 0.192 0.000 2.681 40 G HA2 -0.165 3.804 3.960 0.015 0.000 0.220 40 G HA3 -0.165 3.804 3.960 0.015 0.000 0.220 40 G C -0.697 174.357 174.900 0.256 0.000 1.353 40 G CA -0.671 44.551 45.100 0.204 0.000 0.872 40 G HN 0.757 nan 8.290 nan 0.000 0.557 41 R N -0.208 120.384 120.500 0.153 0.000 2.532 41 R HA 0.607 4.956 4.340 0.015 0.000 0.272 41 R C 0.296 176.602 176.300 0.010 0.000 1.032 41 R CA -0.104 56.028 56.100 0.052 0.000 1.089 41 R CB 1.062 31.331 30.300 -0.052 0.000 1.098 41 R HN 0.736 nan 8.270 nan 0.000 0.526 42 W N 0.676 121.806 121.300 -0.284 0.000 2.882 42 W HA 0.585 5.249 4.660 0.006 0.000 0.345 42 W C -1.232 175.129 176.519 -0.263 0.000 1.125 42 W CA -1.045 55.997 57.345 -0.505 0.000 1.167 42 W CB 0.657 29.540 29.460 -0.962 0.000 1.431 42 W HN 0.324 nan 8.180 nan 0.000 0.543 43 K N 1.812 122.233 120.400 0.036 0.000 2.340 43 K HA 0.510 4.839 4.320 0.015 0.000 0.244 43 K C -2.494 174.225 176.600 0.199 0.000 0.973 43 K CA -1.736 54.533 56.287 -0.030 0.000 0.828 43 K CB 2.535 35.021 32.500 -0.024 0.000 1.226 43 K HN 0.096 nan 8.250 nan 0.000 0.437 44 P HA 0.236 nan 4.420 nan 0.000 0.284 44 P C -1.486 175.889 177.300 0.124 0.000 1.253 44 P CA -0.411 62.815 63.100 0.209 0.000 0.800 44 P CB 1.206 32.983 31.700 0.129 0.000 0.961 45 K N 2.414 122.889 120.400 0.125 0.000 2.542 45 K HA 0.491 4.820 4.320 0.015 0.000 0.259 45 K C -1.106 175.550 176.600 0.093 0.000 0.932 45 K CA -0.702 55.639 56.287 0.090 0.000 0.820 45 K CB 1.669 34.218 32.500 0.082 0.000 1.345 45 K HN 0.362 nan 8.250 nan 0.000 0.432 46 M N 5.768 125.426 119.600 0.096 0.000 2.227 46 M HA 0.429 4.918 4.480 0.015 0.000 0.335 46 M C -0.470 175.951 176.300 0.202 0.000 1.053 46 M CA -0.751 54.630 55.300 0.135 0.000 0.973 46 M CB 0.910 33.566 32.600 0.094 0.000 1.623 46 M HN 0.594 nan 8.290 nan 0.000 0.434 47 I N 0.049 120.743 120.570 0.207 0.000 2.646 47 I HA 0.953 5.132 4.170 0.015 0.000 0.299 47 I C 0.050 176.205 176.117 0.063 0.000 1.036 47 I CA -0.883 60.507 61.300 0.149 0.000 1.074 47 I CB 2.194 40.227 38.000 0.055 0.000 1.258 47 I HN 0.626 nan 8.210 nan 0.000 0.430 48 G N 2.321 111.003 108.800 -0.196 0.000 2.416 48 G HA2 0.731 4.700 3.960 0.015 0.000 0.329 48 G HA3 0.731 4.700 3.960 0.015 0.000 0.329 48 G C -0.594 174.042 174.900 -0.439 0.000 1.173 48 G CA -0.610 43.991 45.100 -0.832 0.000 0.929 48 G HN 1.074 nan 8.290 nan 0.000 0.475 49 G N 0.052 108.612 108.800 -0.401 0.000 3.135 49 G HA2 0.501 4.470 3.960 0.015 0.000 0.278 49 G HA3 0.501 4.470 3.960 0.015 0.000 0.278 49 G C -0.748 174.030 174.900 -0.202 0.000 1.302 49 G CA -0.817 44.149 45.100 -0.223 0.000 0.880 49 G HN 0.543 nan 8.290 nan 0.000 0.574 50 I N 1.367 121.861 120.570 -0.126 0.000 2.648 50 I HA 0.325 4.504 4.170 0.015 0.000 0.284 50 I C 1.700 177.761 176.117 -0.094 0.000 1.153 50 I CA 2.015 63.258 61.300 -0.094 0.000 1.426 50 I CB 0.518 38.480 38.000 -0.064 0.000 1.381 50 I HN 1.333 nan 8.210 nan 0.000 0.571 51 G N 4.393 113.147 108.800 -0.076 0.000 2.253 51 G HA2 -0.112 3.857 3.960 0.015 0.000 0.251 51 G HA3 -0.112 3.857 3.960 0.015 0.000 0.251 51 G C 0.582 175.456 174.900 -0.043 0.000 0.998 51 G CA 0.220 45.289 45.100 -0.051 0.000 0.621 51 G HN 1.637 nan 8.290 nan 0.000 0.524 52 G N -1.590 107.144 108.800 -0.110 0.000 2.320 52 G HA2 0.498 4.467 3.960 0.015 0.000 0.274 52 G HA3 0.498 4.467 3.960 0.015 0.000 0.274 52 G C -0.848 173.907 174.900 -0.241 0.000 1.324 52 G CA -0.185 44.872 45.100 -0.071 0.000 0.957 52 G HN 0.945 nan 8.290 nan 0.000 0.481 53 F N 0.584 120.535 119.950 0.003 0.000 2.483 53 F HA 0.853 5.387 4.527 0.012 0.000 0.329 53 F C 0.917 176.719 175.800 0.004 0.000 1.064 53 F CA -0.652 57.351 58.000 0.004 0.000 0.986 53 F CB 1.897 40.901 39.000 0.007 0.000 1.218 53 F HN 0.630 nan 8.300 nan 0.000 0.484 54 I N -1.380 119.300 120.570 0.182 0.000 2.865 54 I HA 0.602 4.781 4.170 0.015 0.000 0.302 54 I C -1.495 174.685 176.117 0.105 0.000 1.140 54 I CA -1.205 60.159 61.300 0.106 0.000 1.021 54 I CB 2.480 40.508 38.000 0.047 0.000 1.233 54 I HN 0.406 nan 8.210 nan 0.000 0.427 55 K N 3.719 124.163 120.400 0.074 0.000 2.172 55 K HA 0.695 5.025 4.320 0.015 0.000 0.276 55 K C -0.617 176.003 176.600 0.034 0.000 1.013 55 K CA -0.710 55.617 56.287 0.066 0.000 0.913 55 K CB 2.094 34.632 32.500 0.063 0.000 1.055 55 K HN 0.586 nan 8.250 nan 0.000 0.461 56 V N -0.667 119.268 119.914 0.035 0.000 3.130 56 V HA 0.565 4.694 4.120 0.015 0.000 0.310 56 V C -0.829 175.247 176.094 -0.031 0.000 1.158 56 V CA -1.383 60.911 62.300 -0.010 0.000 1.029 56 V CB 1.912 33.745 31.823 0.016 0.000 1.057 56 V HN 0.669 nan 8.190 nan 0.000 0.436 57 R N 1.576 121.988 120.500 -0.147 0.000 2.294 57 R HA 0.476 4.825 4.340 0.015 0.000 0.319 57 R C -0.658 175.612 176.300 -0.051 0.000 0.984 57 R CA -0.415 55.526 56.100 -0.265 0.000 0.861 57 R CB 1.741 31.522 30.300 -0.866 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.406 123.227 119.800 0.036 0.000 2.303 58 Q HA 0.215 4.564 4.340 0.015 0.000 0.257 58 Q C -1.464 174.504 176.000 -0.053 0.000 0.941 58 Q CA -0.450 55.382 55.803 0.047 0.000 0.931 58 Q CB 0.744 29.526 28.738 0.074 0.000 1.215 58 Q HN 0.497 nan 8.270 nan 0.000 0.437 59 Y N 2.307 122.671 120.300 0.107 0.000 2.352 59 Y HA 0.336 4.893 4.550 0.012 0.000 0.339 59 Y C -0.234 175.707 175.900 0.069 0.000 0.992 59 Y CA -0.811 57.351 58.100 0.104 0.000 1.100 59 Y CB 1.560 40.065 38.460 0.074 0.000 1.192 59 Y HN 0.580 nan 8.280 nan 0.000 0.458 60 D N 1.687 122.202 120.400 0.192 0.000 2.268 60 D HA 0.171 4.820 4.640 0.015 0.000 0.249 60 D C -0.257 176.108 176.300 0.109 0.000 1.008 60 D CA -0.531 53.543 54.000 0.122 0.000 0.939 60 D CB 1.515 42.363 40.800 0.080 0.000 1.170 60 D HN 0.614 nan 8.370 nan 0.000 0.468 61 Q N -0.020 119.827 119.800 0.077 0.000 2.453 61 Q HA -0.170 4.179 4.340 0.015 0.000 0.294 61 Q C -0.840 175.195 176.000 0.059 0.000 1.295 61 Q CA 0.273 56.112 55.803 0.060 0.000 0.853 61 Q CB -0.588 28.181 28.738 0.053 0.000 1.193 61 Q HN 0.345 nan 8.270 nan 0.000 0.461 62 I N 1.558 122.164 120.570 0.060 0.000 2.396 62 I HA 0.179 4.358 4.170 0.015 0.000 0.292 62 I C 0.442 176.574 176.117 0.024 0.000 0.999 62 I CA -0.480 60.844 61.300 0.040 0.000 1.310 62 I CB 1.003 39.023 38.000 0.033 0.000 1.404 62 I HN 0.123 nan 8.210 nan 0.000 0.496 63 L N 7.535 128.766 121.223 0.013 0.000 2.319 63 L HA 0.424 4.773 4.340 0.015 0.000 0.280 63 L C 0.026 176.899 176.870 0.005 0.000 1.099 63 L CA 0.409 55.255 54.840 0.011 0.000 0.828 63 L CB 0.466 42.530 42.059 0.008 0.000 1.150 63 L HN 0.433 nan 8.230 nan 0.000 0.442 64 I N 2.289 122.865 120.570 0.011 0.000 2.644 64 I HA 0.359 4.538 4.170 0.015 0.000 0.291 64 I C -1.085 175.043 176.117 0.020 0.000 1.180 64 I CA -0.430 60.876 61.300 0.009 0.000 1.040 64 I CB 1.861 39.865 38.000 0.007 0.000 1.255 64 I HN 0.689 nan 8.210 nan 0.000 0.422 65 E N 7.778 127.989 120.200 0.019 0.000 2.166 65 E HA 0.572 4.931 4.350 0.015 0.000 0.275 65 E C -1.522 175.102 176.600 0.040 0.000 0.941 65 E CA -0.713 55.706 56.400 0.032 0.000 0.784 65 E CB 1.583 31.295 29.700 0.019 0.000 1.115 65 E HN 0.587 nan 8.360 nan 0.000 0.399 66 I N 4.554 125.165 120.570 0.069 0.000 2.439 66 I HA 0.172 4.351 4.170 0.015 0.000 0.283 66 I C -0.103 176.083 176.117 0.116 0.000 1.023 66 I CA -0.856 60.484 61.300 0.066 0.000 1.100 66 I CB 1.562 39.588 38.000 0.043 0.000 1.238 66 I HN 0.798 nan 8.210 nan 0.000 0.445 67 C N 5.391 124.746 119.300 0.091 0.000 4.356 67 C HA -0.198 4.271 4.460 0.015 0.000 0.296 67 C C 1.600 176.689 174.990 0.164 0.000 1.424 67 C CA 0.905 59.997 59.018 0.123 0.000 2.000 67 C CB -2.162 25.662 27.740 0.139 0.000 1.262 67 C HN 1.358 nan 8.230 nan 0.000 0.789 68 G N -1.057 107.792 108.800 0.083 0.000 2.199 68 G HA2 -0.211 3.759 3.960 0.015 0.000 0.254 68 G HA3 -0.211 3.759 3.960 0.015 0.000 0.254 68 G C -0.106 174.731 174.900 -0.103 0.000 0.982 68 G CA 0.527 45.618 45.100 -0.015 0.000 0.632 68 G HN 0.978 nan 8.290 nan 0.000 0.529 69 H N 1.144 120.216 119.070 0.003 0.000 2.552 69 H HA 0.352 4.918 4.556 0.015 0.000 0.311 69 H C 0.202 175.532 175.328 0.003 0.000 1.071 69 H CA -0.277 55.773 56.048 0.003 0.000 1.307 69 H CB 0.970 30.735 29.762 0.004 0.000 1.416 69 H HN 0.213 nan 8.280 nan 0.000 0.464 70 K N 1.987 122.430 120.400 0.071 0.000 2.249 70 K HA 0.538 4.868 4.320 0.015 0.000 0.280 70 K C -0.393 176.240 176.600 0.056 0.000 1.033 70 K CA -0.409 55.906 56.287 0.048 0.000 0.946 70 K CB 1.247 33.759 32.500 0.019 0.000 1.005 70 K HN 0.596 nan 8.250 nan 0.000 0.469 71 A N 3.420 126.267 122.820 0.044 0.000 2.515 71 A HA 0.749 5.079 4.320 0.015 0.000 0.296 71 A C -1.023 176.578 177.584 0.029 0.000 1.094 71 A CA -0.836 51.224 52.037 0.037 0.000 0.718 71 A CB 1.032 20.054 19.000 0.036 0.000 1.307 71 A HN 0.690 nan 8.150 nan 0.000 0.408 72 I N 1.324 121.911 120.570 0.028 0.000 2.503 72 I HA 0.600 4.779 4.170 0.015 0.000 0.282 72 I C 0.368 176.504 176.117 0.032 0.000 1.059 72 I CA -0.111 61.206 61.300 0.028 0.000 1.081 72 I CB 1.832 39.848 38.000 0.026 0.000 1.210 72 I HN 0.939 nan 8.210 nan 0.000 0.450 73 G N 3.186 112.008 108.800 0.036 0.000 2.650 73 G HA2 0.396 4.365 3.960 0.015 0.000 0.310 73 G HA3 0.396 4.365 3.960 0.015 0.000 0.310 73 G C -1.182 173.751 174.900 0.055 0.000 1.270 73 G CA -0.390 44.735 45.100 0.041 0.000 0.810 73 G HN 0.235 nan 8.290 nan 0.000 0.493 74 T N 0.628 115.217 114.554 0.057 0.000 2.814 74 T HA 0.493 4.852 4.350 0.015 0.000 0.297 74 T C -0.250 174.496 174.700 0.077 0.000 0.956 74 T CA 0.095 62.241 62.100 0.076 0.000 1.123 74 T CB 1.095 70.002 68.868 0.065 0.000 0.902 74 T HN 0.447 nan 8.240 nan 0.000 0.528 75 V N 5.513 125.492 119.914 0.109 0.000 2.540 75 V HA 0.452 4.581 4.120 0.015 0.000 0.302 75 V C -0.156 176.026 176.094 0.146 0.000 1.035 75 V CA -0.907 61.450 62.300 0.095 0.000 0.873 75 V CB 1.662 33.520 31.823 0.059 0.000 0.992 75 V HN 0.722 nan 8.190 nan 0.000 0.428 76 L N 4.942 126.224 121.223 0.098 0.000 2.309 76 L HA 0.712 5.061 4.340 0.015 0.000 0.282 76 L C -0.653 176.261 176.870 0.073 0.000 1.036 76 L CA -0.818 54.082 54.840 0.099 0.000 0.806 76 L CB 1.861 43.956 42.059 0.060 0.000 1.220 76 L HN 0.324 nan 8.230 nan 0.000 0.429 77 V N 1.671 121.630 119.914 0.075 0.000 2.540 77 V HA 0.939 5.068 4.120 0.015 0.000 0.302 77 V C 0.312 176.386 176.094 -0.033 0.000 1.035 77 V CA -0.242 62.067 62.300 0.015 0.000 0.873 77 V CB 1.446 33.283 31.823 0.024 0.000 0.992 77 V HN 1.010 nan 8.190 nan 0.000 0.428 78 G N 4.668 113.447 108.800 -0.035 0.000 2.428 78 G HA2 0.462 4.431 3.960 0.015 0.000 0.304 78 G HA3 0.462 4.431 3.960 0.015 0.000 0.304 78 G C -3.149 171.734 174.900 -0.028 0.000 1.303 78 G CA -0.584 44.492 45.100 -0.040 0.000 0.825 78 G HN 0.411 nan 8.290 nan 0.000 0.484 79 P HA 0.177 nan 4.420 nan 0.000 0.235 79 P C 0.098 177.390 177.300 -0.013 0.000 1.765 79 P CA 0.435 63.525 63.100 -0.016 0.000 1.034 79 P CB -0.108 31.586 31.700 -0.010 0.000 1.984 80 T N 1.673 116.217 114.554 -0.016 0.000 2.882 80 T HA 0.339 4.698 4.350 0.015 0.000 0.287 80 T C -1.422 173.268 174.700 -0.016 0.000 0.992 80 T CA -1.998 60.092 62.100 -0.016 0.000 1.076 80 T CB 0.798 69.656 68.868 -0.016 0.000 0.961 80 T HN -0.033 nan 8.240 nan 0.000 0.490 81 P HA 0.059 nan 4.420 nan 0.000 0.220 81 P C -0.163 177.128 177.300 -0.015 0.000 1.148 81 P CA 0.633 63.723 63.100 -0.015 0.000 0.803 81 P CB 0.061 31.751 31.700 -0.017 0.000 0.782 82 V N -5.864 114.041 119.914 -0.016 0.000 3.216 82 V HA 0.472 4.601 4.120 0.015 0.000 0.302 82 V C -1.163 174.922 176.094 -0.015 0.000 1.286 82 V CA -1.408 60.883 62.300 -0.014 0.000 1.048 82 V CB 1.781 33.596 31.823 -0.014 0.000 1.081 82 V HN -0.293 nan 8.190 nan 0.000 0.442 83 N N 1.870 120.561 118.700 -0.014 0.000 2.475 83 N HA 0.504 5.253 4.740 0.015 0.000 0.267 83 N C -0.748 174.754 175.510 -0.012 0.000 1.169 83 N CA 0.291 53.333 53.050 -0.013 0.000 0.947 83 N CB 0.882 39.361 38.487 -0.013 0.000 1.061 83 N HN 0.719 nan 8.380 nan 0.000 0.466 84 I N 3.289 123.852 120.570 -0.011 0.000 2.406 84 I HA 0.288 4.467 4.170 0.015 0.000 0.290 84 I C -0.203 175.910 176.117 -0.007 0.000 0.999 84 I CA -0.753 60.540 61.300 -0.011 0.000 1.124 84 I CB 1.628 39.620 38.000 -0.014 0.000 1.289 84 I HN 0.153 nan 8.210 nan 0.000 0.441 85 I N 5.662 126.227 120.570 -0.008 0.000 2.307 85 I HA 0.352 4.531 4.170 0.015 0.000 0.289 85 I C 0.854 176.967 176.117 -0.007 0.000 1.021 85 I CA 0.012 61.309 61.300 -0.005 0.000 1.224 85 I CB 0.512 38.508 38.000 -0.006 0.000 1.376 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.662 114.460 108.800 -0.003 0.000 2.537 86 G HA2 0.359 4.328 3.960 0.015 0.000 0.297 86 G HA3 0.359 4.328 3.960 0.015 0.000 0.297 86 G C 0.904 175.803 174.900 -0.003 0.000 1.310 86 G CA -0.529 44.569 45.100 -0.004 0.000 1.027 86 G HN 0.568 nan 8.290 nan 0.000 0.505 87 R N 0.153 120.652 120.500 -0.003 0.000 2.159 87 R HA -0.147 4.202 4.340 0.015 0.000 0.237 87 R C 2.411 178.713 176.300 0.002 0.000 1.131 87 R CA 1.466 57.565 56.100 -0.002 0.000 0.982 87 R CB -0.188 30.112 30.300 -0.001 0.000 0.868 87 R HN 0.714 nan 8.270 nan 0.000 0.453 88 N N 1.236 119.941 118.700 0.007 0.000 2.149 88 N HA -0.199 4.550 4.740 0.015 0.000 0.188 88 N C 1.538 177.055 175.510 0.011 0.000 1.019 88 N CA 1.512 54.569 53.050 0.012 0.000 0.857 88 N CB -0.263 38.235 38.487 0.019 0.000 0.997 88 N HN 0.304 nan 8.380 nan 0.000 0.426 89 L N -0.198 121.030 121.223 0.008 0.000 2.408 89 L HA 0.218 4.567 4.340 0.015 0.000 0.215 89 L C 2.435 179.304 176.870 -0.003 0.000 1.081 89 L CA -0.002 54.842 54.840 0.008 0.000 0.840 89 L CB -0.130 41.936 42.059 0.010 0.000 1.002 89 L HN 0.002 nan 8.230 nan 0.000 0.468 90 L N 0.238 121.455 121.223 -0.009 0.000 2.083 90 L HA -0.184 4.166 4.340 0.015 0.000 0.209 90 L C 2.813 179.669 176.870 -0.024 0.000 1.083 90 L CA 1.967 56.794 54.840 -0.023 0.000 0.752 90 L CB -0.967 41.080 42.059 -0.021 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.557 110.990 114.554 -0.011 0.000 2.867 91 T HA -0.214 4.145 4.350 0.015 0.000 0.268 91 T C 1.764 176.461 174.700 -0.005 0.000 1.057 91 T CA 0.879 62.974 62.100 -0.008 0.000 1.136 91 T CB -0.262 68.606 68.868 -0.001 0.000 0.874 91 T HN 0.362 nan 8.240 nan 0.000 0.466 92 Q N 0.884 120.685 119.800 0.002 0.000 2.224 92 Q HA 0.081 4.430 4.340 0.015 0.000 0.203 92 Q C 2.260 178.269 176.000 0.016 0.000 0.970 92 Q CA 1.263 57.073 55.803 0.013 0.000 0.865 92 Q CB -0.380 28.370 28.738 0.020 0.000 0.922 92 Q HN 0.850 nan 8.270 nan 0.000 0.445 93 I N -4.356 116.207 120.570 -0.011 0.000 3.875 93 I HA 0.370 4.549 4.170 0.015 0.000 0.329 93 I C 0.769 176.827 176.117 -0.099 0.000 1.295 93 I CA 0.412 61.684 61.300 -0.047 0.000 1.129 93 I CB 0.060 37.988 38.000 -0.120 0.000 1.008 93 I HN 0.101 nan 8.210 nan 0.000 0.413 94 G N 1.505 110.275 108.800 -0.049 0.000 2.198 94 G HA2 -0.247 3.722 3.960 0.015 0.000 0.257 94 G HA3 -0.247 3.722 3.960 0.015 0.000 0.257 94 G C 0.121 174.985 174.900 -0.060 0.000 1.042 94 G CA 0.021 45.096 45.100 -0.043 0.000 0.791 94 G HN 0.526 nan 8.290 nan 0.000 0.502 95 C N 1.047 120.308 119.300 -0.065 0.000 2.536 95 C HA 0.817 5.287 4.460 0.015 0.000 0.396 95 C C 1.076 176.046 174.990 -0.032 0.000 1.279 95 C CA 0.625 59.608 59.018 -0.058 0.000 2.148 95 C CB 0.332 28.035 27.740 -0.061 0.000 2.584 95 C HN 0.952 nan 8.230 nan 0.000 0.579 96 T N 1.500 116.039 114.554 -0.025 0.000 2.883 96 T HA 0.672 5.031 4.350 0.015 0.000 0.296 96 T C -0.975 173.726 174.700 0.001 0.000 1.117 96 T CA -0.765 61.328 62.100 -0.012 0.000 1.006 96 T CB 0.804 69.662 68.868 -0.016 0.000 1.191 96 T HN 0.454 nan 8.240 nan 0.000 0.508 97 L N 1.893 123.128 121.223 0.020 0.000 2.309 97 L HA 0.583 4.932 4.340 0.015 0.000 0.282 97 L C -0.086 176.825 176.870 0.068 0.000 1.036 97 L CA -0.874 54.003 54.840 0.061 0.000 0.806 97 L CB 1.122 43.240 42.059 0.099 0.000 1.220 97 L HN 0.690 nan 8.230 nan 0.000 0.429 98 N N 3.644 122.409 118.700 0.107 0.000 2.310 98 N HA 0.633 5.382 4.740 0.015 0.000 0.292 98 N C -1.273 174.355 175.510 0.196 0.000 1.049 98 N CA -0.303 52.782 53.050 0.058 0.000 0.849 98 N CB 2.851 41.348 38.487 0.015 0.000 1.532 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574