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 3aid_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 4.407 124.219 119.800 0.021 0.000 2.372 2 Q HA 0.352 nan 4.340 nan 0.000 0.259 2 Q C -0.758 175.254 176.000 0.021 0.000 0.993 2 Q CA -0.188 55.626 55.803 0.019 0.000 0.854 2 Q CB 0.964 29.718 28.738 0.026 0.000 1.231 2 Q HN 0.248 8.535 8.270 0.028 0.000 0.462 3 I N 6.436 127.010 120.570 0.006 0.000 2.306 3 I HA 0.113 nan 4.170 nan 0.000 0.288 3 I C -0.329 175.770 176.117 -0.030 0.000 1.036 3 I CA -0.396 60.903 61.300 -0.001 0.000 1.221 3 I CB -0.489 37.506 38.000 -0.009 0.000 1.385 3 I HN 0.267 8.477 8.210 -0.001 0.000 0.472 4 T N 5.152 119.694 114.554 -0.020 0.000 2.910 4 T HA 0.202 nan 4.350 nan 0.000 0.293 4 T C 0.969 175.525 174.700 -0.239 0.000 1.015 4 T CA -0.845 61.183 62.100 -0.121 0.000 1.094 4 T CB 1.418 70.285 68.868 -0.001 0.000 0.968 4 T HN 0.187 8.444 8.240 0.028 0.000 0.521 5 L N 1.487 122.415 121.223 -0.492 0.000 2.783 5 L HA 0.327 nan 4.340 nan 0.000 0.236 5 L C 0.294 176.919 176.870 -0.408 0.000 1.225 5 L CA -0.749 53.853 54.840 -0.396 0.000 1.026 5 L CB -2.223 39.632 42.059 -0.340 0.000 1.314 5 L HN 0.485 8.349 8.230 -0.610 0.000 0.489 6 W N -0.870 120.426 121.300 -0.006 0.000 2.595 6 W HA -0.127 nan 4.660 nan 0.000 0.257 6 W C 0.309 176.824 176.519 -0.006 0.000 1.267 6 W CA 0.240 57.581 57.345 -0.007 0.000 1.300 6 W CB -0.209 29.248 29.460 -0.005 0.000 1.120 6 W HN -0.107 7.578 8.180 -0.708 0.070 0.618 7 K N -1.406 119.080 120.400 0.143 0.000 2.340 7 K HA 0.337 nan 4.320 nan 0.000 0.244 7 K C -0.864 175.750 176.600 0.023 0.000 0.973 7 K CA -1.584 54.753 56.287 0.084 0.000 0.828 7 K CB 2.228 34.782 32.500 0.091 0.000 1.226 7 K HN -0.605 7.658 8.250 0.093 0.043 0.437 8 R N 1.150 121.661 120.500 0.017 0.000 2.585 8 R HA -0.010 nan 4.340 nan 0.000 0.275 8 R C -1.044 175.254 176.300 -0.003 0.000 1.018 8 R CA -1.237 54.862 56.100 -0.002 0.000 1.072 8 R CB -0.842 29.459 30.300 0.002 0.000 0.953 8 R HN 0.284 8.571 8.270 0.028 0.000 0.419 9 P HA 0.022 nan 4.420 nan 0.000 0.256 9 P C -1.961 175.337 177.300 -0.002 0.000 1.688 9 P CA -0.120 62.973 63.100 -0.012 0.000 1.162 9 P CB -0.859 30.826 31.700 -0.025 0.000 1.870 10 L N 4.133 125.359 121.223 0.005 0.000 2.272 10 L HA 0.608 nan 4.340 nan 0.000 0.289 10 L C -0.517 176.361 176.870 0.012 0.000 1.032 10 L CA -0.764 54.080 54.840 0.008 0.000 0.810 10 L CB 1.323 43.388 42.059 0.010 0.000 1.205 10 L HN -0.303 7.903 8.230 0.009 0.029 0.422 11 V N -0.216 119.705 119.914 0.012 0.000 3.103 11 V HA 0.712 nan 4.120 nan 0.000 0.318 11 V C -1.353 174.751 176.094 0.016 0.000 1.114 11 V CA -3.214 59.096 62.300 0.017 0.000 1.020 11 V CB 3.869 35.705 31.823 0.021 0.000 1.085 11 V HN 0.954 9.051 8.190 0.009 0.099 0.446 12 T N 3.060 117.625 114.554 0.018 0.000 2.837 12 T HA 0.769 nan 4.350 nan 0.000 0.285 12 T C -0.940 173.770 174.700 0.016 0.000 0.984 12 T CA 0.001 62.110 62.100 0.014 0.000 1.049 12 T CB -0.143 68.732 68.868 0.012 0.000 0.947 12 T HN 0.407 8.660 8.240 0.022 0.000 0.472 13 I N -0.684 119.893 120.570 0.011 0.000 2.648 13 I HA 1.000 nan 4.170 nan 0.000 0.304 13 I C -2.277 173.843 176.117 0.004 0.000 1.009 13 I CA -2.659 58.648 61.300 0.011 0.000 1.114 13 I CB 2.881 40.888 38.000 0.011 0.000 1.293 13 I HN 1.020 9.122 8.210 0.008 0.112 0.449 14 R N 3.216 123.718 120.500 0.004 0.000 2.393 14 R HA 0.768 nan 4.340 nan 0.000 0.315 14 R C -2.164 174.131 176.300 -0.007 0.000 0.952 14 R CA -1.121 54.977 56.100 -0.004 0.000 0.842 14 R CB 2.586 32.883 30.300 -0.005 0.000 1.163 14 R HN 0.522 8.688 8.270 0.009 0.109 0.450 15 I N 5.947 126.508 120.570 -0.015 0.000 2.499 15 I HA 0.366 nan 4.170 nan 0.000 0.288 15 I C -1.118 174.978 176.117 -0.036 0.000 1.048 15 I CA -1.371 59.914 61.300 -0.025 0.000 1.062 15 I CB 3.043 41.026 38.000 -0.029 0.000 1.238 15 I HN 0.797 8.998 8.210 -0.015 0.000 0.426 16 G N 8.226 117.002 108.800 -0.040 0.000 2.258 16 G HA2 -0.459 nan 3.960 nan 0.000 0.274 16 G HA3 -0.459 nan 3.960 nan 0.000 0.274 16 G C 0.204 175.086 174.900 -0.030 0.000 1.021 16 G CA 1.023 46.098 45.100 -0.042 0.000 0.798 16 G HN 1.070 9.337 8.290 -0.038 0.000 0.507 17 G N -2.427 106.359 108.800 -0.023 0.000 2.245 17 G HA2 -0.475 nan 3.960 nan 0.000 0.264 17 G HA3 -0.475 nan 3.960 nan 0.000 0.264 17 G C 0.353 175.243 174.900 -0.017 0.000 0.985 17 G CA 0.148 45.237 45.100 -0.018 0.000 0.625 17 G HN 0.319 8.574 8.290 -0.022 0.022 0.536 18 Q N 0.437 120.225 119.800 -0.021 0.000 2.259 18 Q HA 0.151 nan 4.340 nan 0.000 0.249 18 Q C -1.004 174.987 176.000 -0.014 0.000 0.914 18 Q CA -1.462 54.330 55.803 -0.019 0.000 0.904 18 Q CB 0.976 29.699 28.738 -0.024 0.000 1.213 18 Q HN 0.121 8.171 8.270 -0.026 0.204 0.428 19 L N 3.483 124.700 121.223 -0.011 0.000 2.270 19 L HA 0.309 nan 4.340 nan 0.000 0.286 19 L C -0.774 176.092 176.870 -0.006 0.000 1.059 19 L CA -0.607 54.229 54.840 -0.007 0.000 0.839 19 L CB -0.260 41.796 42.059 -0.005 0.000 1.221 19 L HN 0.311 8.534 8.230 -0.011 0.000 0.431 20 K N 5.279 125.677 120.400 -0.005 0.000 2.281 20 K HA 0.362 nan 4.320 nan 0.000 0.242 20 K C -1.758 174.843 176.600 0.001 0.000 0.971 20 K CA -1.939 54.346 56.287 -0.003 0.000 0.834 20 K CB 3.381 35.878 32.500 -0.006 0.000 1.181 20 K HN 0.512 8.760 8.250 -0.004 0.000 0.435 21 E N 0.430 120.630 120.200 0.001 0.000 2.227 21 E HA 0.433 nan 4.350 nan 0.000 0.282 21 E C -1.503 175.099 176.600 0.004 0.000 1.015 21 E CA -0.563 55.839 56.400 0.004 0.000 0.823 21 E CB 1.264 30.967 29.700 0.004 0.000 1.081 21 E HN 0.284 8.644 8.360 -0.000 0.000 0.396 22 A N 4.139 126.963 122.820 0.006 0.000 2.479 22 A HA 0.816 nan 4.320 nan 0.000 0.296 22 A C -2.682 174.905 177.584 0.005 0.000 1.121 22 A CA -1.937 50.104 52.037 0.006 0.000 0.743 22 A CB 3.780 22.785 19.000 0.007 0.000 1.323 22 A HN 1.026 9.069 8.150 0.008 0.111 0.415 23 L N -0.427 120.798 121.223 0.003 0.000 2.322 23 L HA 0.809 nan 4.340 nan 0.000 0.281 23 L C -1.802 175.066 176.870 -0.003 0.000 1.014 23 L CA -1.785 53.054 54.840 -0.001 0.000 0.815 23 L CB 3.182 45.239 42.059 -0.002 0.000 1.247 23 L HN 0.612 8.732 8.230 0.003 0.111 0.421 24 L N 6.200 127.420 121.223 -0.006 0.000 2.325 24 L HA 0.266 nan 4.340 nan 0.000 0.284 24 L C -0.897 175.965 176.870 -0.014 0.000 1.089 24 L CA 0.023 54.858 54.840 -0.009 0.000 0.836 24 L CB -0.517 41.534 42.059 -0.013 0.000 1.184 24 L HN 0.695 8.921 8.230 -0.006 0.000 0.444 25 D N 5.319 125.713 120.400 -0.011 0.000 2.412 25 D HA 0.289 nan 4.640 nan 0.000 0.276 25 D C 0.698 176.992 176.300 -0.011 0.000 1.196 25 D CA -1.262 52.731 54.000 -0.013 0.000 0.905 25 D CB 0.822 41.617 40.800 -0.009 0.000 1.081 25 D HN 0.083 8.449 8.370 -0.007 0.000 0.502 26 T N -0.781 113.764 114.554 -0.015 0.000 2.897 26 T HA -0.163 nan 4.350 nan 0.000 0.271 26 T C 1.027 175.721 174.700 -0.009 0.000 1.084 26 T CA 2.192 64.285 62.100 -0.011 0.000 1.123 26 T CB -0.340 68.520 68.868 -0.012 0.000 0.865 26 T HN 0.173 8.401 8.240 -0.020 0.000 0.496 27 G N 0.601 109.393 108.800 -0.013 0.000 3.088 27 G HA2 0.059 nan 3.960 nan 0.000 0.212 27 G HA3 0.059 nan 3.960 nan 0.000 0.212 27 G C -1.281 173.614 174.900 -0.008 0.000 1.173 27 G CA -0.499 44.594 45.100 -0.012 0.000 0.779 27 G HN -0.327 7.991 8.290 -0.017 -0.039 0.540 28 A N 0.760 123.577 122.820 -0.005 0.000 2.260 28 A HA 0.307 nan 4.320 nan 0.000 0.314 28 A C -0.572 177.015 177.584 0.005 0.000 1.257 28 A CA -1.339 50.698 52.037 0.000 0.000 0.871 28 A CB 1.205 20.206 19.000 0.002 0.000 1.166 28 A HN -0.238 7.792 8.150 -0.006 0.117 0.522 29 D N 3.914 124.319 120.400 0.008 0.000 2.144 29 D HA -0.286 nan 4.640 nan 0.000 0.199 29 D C -0.208 176.102 176.300 0.015 0.000 0.984 29 D CA 2.578 56.585 54.000 0.011 0.000 0.834 29 D CB 0.061 40.870 40.800 0.014 0.000 0.955 29 D HN 0.605 8.979 8.370 0.006 0.000 0.465 30 D N -4.570 115.841 120.400 0.018 0.000 2.450 30 D HA 0.138 nan 4.640 nan 0.000 0.238 30 D C -0.755 175.559 176.300 0.023 0.000 1.020 30 D CA -0.983 53.031 54.000 0.024 0.000 1.010 30 D CB 2.665 43.484 40.800 0.031 0.000 1.342 30 D HN -0.549 7.794 8.370 0.017 0.038 0.530 31 T N 1.979 116.551 114.554 0.029 0.000 2.749 31 T HA 0.229 nan 4.350 nan 0.000 0.287 31 T C -1.152 173.570 174.700 0.036 0.000 0.970 31 T CA -0.106 62.012 62.100 0.029 0.000 0.980 31 T CB 0.758 69.644 68.868 0.031 0.000 0.924 31 T HN 0.074 8.387 8.240 0.033 -0.052 0.456 32 V N 7.576 127.508 119.914 0.030 0.000 2.577 32 V HA 0.865 nan 4.120 nan 0.000 0.303 32 V C -2.207 173.901 176.094 0.024 0.000 1.042 32 V CA -0.704 61.615 62.300 0.031 0.000 0.872 32 V CB 2.654 34.493 31.823 0.027 0.000 0.998 32 V HN 0.441 8.645 8.190 0.023 0.000 0.423 33 L N 5.466 126.705 121.223 0.027 0.000 2.354 33 L HA 0.723 nan 4.340 nan 0.000 0.264 33 L C -1.249 175.627 176.870 0.011 0.000 1.008 33 L CA -2.019 52.830 54.840 0.017 0.000 0.819 33 L CB 4.613 46.682 42.059 0.018 0.000 1.339 33 L HN 0.631 8.883 8.230 0.037 0.000 0.420 34 E N 2.077 122.278 120.200 0.002 0.000 2.410 34 E HA -0.113 nan 4.350 nan 0.000 0.255 34 E C -0.639 175.956 176.600 -0.010 0.000 1.194 34 E CA 0.243 56.641 56.400 -0.004 0.000 0.955 34 E CB 0.576 30.272 29.700 -0.006 0.000 0.988 34 E HN 0.146 8.872 8.360 0.001 -0.365 0.461 35 E N 0.099 120.290 120.200 -0.015 0.000 2.924 35 E HA -0.273 nan 4.350 nan 0.000 0.236 35 E C -0.816 175.765 176.600 -0.032 0.000 1.028 35 E CA 1.436 57.820 56.400 -0.026 0.000 0.952 35 E CB -0.867 28.815 29.700 -0.029 0.000 0.918 35 E HN 0.192 8.544 8.360 -0.013 0.000 0.536 36 M N 0.754 120.331 119.600 -0.039 0.000 2.664 36 M HA 0.299 nan 4.480 nan 0.000 0.279 36 M C -1.725 174.529 176.300 -0.077 0.000 1.275 36 M CA -0.500 54.766 55.300 -0.055 0.000 0.829 36 M CB 3.540 36.104 32.600 -0.060 0.000 1.727 36 M HN -0.525 7.746 8.290 -0.031 0.000 0.459 37 N N 1.083 119.734 118.700 -0.082 0.000 2.426 37 N HA 0.319 nan 4.740 nan 0.000 0.257 37 N C -1.413 174.006 175.510 -0.152 0.000 1.002 37 N CA 0.094 53.087 53.050 -0.094 0.000 0.942 37 N CB 0.175 38.629 38.487 -0.056 0.000 1.112 37 N HN 0.181 8.520 8.380 -0.069 0.000 0.499 38 L N 5.572 126.638 121.223 -0.262 0.000 2.354 38 L HA 0.428 nan 4.340 nan 0.000 0.269 38 L C -2.265 174.442 176.870 -0.272 0.000 1.005 38 L CA -3.536 51.067 54.840 -0.395 0.000 0.819 38 L CB 1.962 43.535 42.059 -0.810 0.000 1.311 38 L HN 0.015 8.107 8.230 -0.231 0.000 0.423 39 P HA 0.058 nan 4.420 nan 0.000 0.262 39 P C -0.594 176.757 177.300 0.086 0.000 1.199 39 P CA 0.362 63.452 63.100 -0.018 0.000 0.763 39 P CB 0.015 31.704 31.700 -0.018 0.000 0.790 40 G N 2.586 111.499 108.800 0.189 0.000 2.409 40 G HA2 -0.172 nan 3.960 nan 0.000 0.421 40 G HA3 -0.172 nan 3.960 nan 0.000 0.421 40 G C -1.644 173.483 174.900 0.379 0.000 1.259 40 G CA -0.703 44.541 45.100 0.240 0.000 1.011 40 G HN -0.076 8.321 8.290 0.178 0.000 0.497 41 K N 2.389 122.939 120.400 0.251 0.000 2.172 41 K HA 0.365 nan 4.320 nan 0.000 0.276 41 K C -0.536 176.121 176.600 0.096 0.000 1.013 41 K CA -0.463 55.899 56.287 0.125 0.000 0.913 41 K CB 0.897 33.382 32.500 -0.025 0.000 1.055 41 K HN 0.122 8.492 8.250 0.201 0.000 0.461 42 W N -0.734 120.496 121.300 -0.115 0.000 2.936 42 W HA 0.433 nan 4.660 nan 0.000 0.338 42 W C -1.788 174.599 176.519 -0.219 0.000 1.121 42 W CA -2.517 54.626 57.345 -0.338 0.000 1.209 42 W CB 1.610 30.581 29.460 -0.816 0.000 1.420 42 W HN -0.090 7.612 8.180 -0.797 0.000 0.516 43 K N 2.932 123.288 120.400 -0.074 0.000 2.185 43 K HA 0.487 nan 4.320 nan 0.000 0.269 43 K C -1.797 174.873 176.600 0.116 0.000 0.987 43 K CA -3.578 52.653 56.287 -0.093 0.000 0.865 43 K CB 1.844 34.299 32.500 -0.076 0.000 1.090 43 K HN 0.310 8.545 8.250 -0.026 0.000 0.450 44 P HA 0.142 nan 4.420 nan 0.000 0.271 44 P C -1.428 175.908 177.300 0.060 0.000 1.216 44 P CA -0.267 62.929 63.100 0.160 0.000 0.776 44 P CB 0.382 32.172 31.700 0.149 0.000 0.881 45 K N 3.589 124.024 120.400 0.059 0.000 2.543 45 K HA 0.256 nan 4.320 nan 0.000 0.255 45 K C -1.675 174.941 176.600 0.027 0.000 0.934 45 K CA -0.797 55.508 56.287 0.030 0.000 0.810 45 K CB 3.633 36.154 32.500 0.036 0.000 1.315 45 K HN 0.460 8.759 8.250 0.082 0.000 0.433 46 M N 3.112 122.712 119.600 0.000 0.000 2.157 46 M HA 0.420 nan 4.480 nan 0.000 0.354 46 M C -0.017 176.355 176.300 0.120 0.000 1.170 46 M CA -1.144 54.166 55.300 0.017 0.000 1.060 46 M CB 0.194 32.706 32.600 -0.148 0.000 1.615 46 M HN 0.270 8.548 8.290 -0.020 0.000 0.460 47 I N -0.826 119.862 120.570 0.197 0.000 2.404 47 I HA 0.498 nan 4.170 nan 0.000 0.293 47 I C -1.457 174.820 176.117 0.266 0.000 0.992 47 I CA -1.442 59.989 61.300 0.218 0.000 1.149 47 I CB 2.600 40.669 38.000 0.114 0.000 1.315 47 I HN 0.831 9.144 8.210 0.171 0.000 0.446 48 G N 4.106 113.018 108.800 0.187 0.000 2.325 48 G HA2 0.415 nan 3.960 nan 0.000 0.298 48 G HA3 0.415 nan 3.960 nan 0.000 0.298 48 G C -1.033 173.793 174.900 -0.124 0.000 1.134 48 G CA -0.939 44.072 45.100 -0.149 0.000 0.876 48 G HN 0.213 8.626 8.290 0.206 0.000 0.452 49 G N 2.591 111.301 108.800 -0.150 0.000 3.016 49 G HA2 0.330 nan 3.960 nan 0.000 0.270 49 G HA3 0.330 nan 3.960 nan 0.000 0.270 49 G C 0.481 175.309 174.900 -0.119 0.000 1.352 49 G CA -1.229 43.813 45.100 -0.097 0.000 1.060 49 G HN 0.396 8.566 8.290 -0.201 0.000 0.538 50 I N -2.750 117.772 120.570 -0.080 0.000 2.394 50 I HA -0.031 nan 4.170 nan 0.000 0.251 50 I C 0.239 176.303 176.117 -0.088 0.000 1.136 50 I CA 2.253 63.504 61.300 -0.082 0.000 1.425 50 I CB 0.194 38.160 38.000 -0.057 0.000 1.079 50 I HN 0.120 8.294 8.210 -0.060 0.000 0.425 51 G N -1.094 107.660 108.800 -0.076 0.000 3.088 51 G HA2 0.066 nan 3.960 nan 0.000 0.212 51 G HA3 0.066 nan 3.960 nan 0.000 0.212 51 G C -0.906 173.942 174.900 -0.087 0.000 1.173 51 G CA -0.939 44.120 45.100 -0.068 0.000 0.779 51 G HN 0.094 8.343 8.290 -0.068 0.000 0.540 52 G N -0.388 108.322 108.800 -0.150 0.000 2.320 52 G HA2 -0.082 nan 3.960 nan 0.000 0.274 52 G HA3 -0.082 nan 3.960 nan 0.000 0.274 52 G C -2.614 172.103 174.900 -0.306 0.000 1.324 52 G CA -0.509 44.465 45.100 -0.210 0.000 0.957 52 G HN -0.507 7.501 8.290 -0.168 0.181 0.481 53 F N 1.200 121.152 119.950 0.003 0.000 2.410 53 F HA 0.585 nan 4.527 nan 0.000 0.349 53 F C 0.303 176.106 175.800 0.004 0.000 1.117 53 F CA -0.768 57.234 58.000 0.004 0.000 1.104 53 F CB 0.885 39.888 39.000 0.005 0.000 1.122 53 F HN 0.006 8.295 8.300 -0.019 0.000 0.483 54 I N 0.044 120.753 120.570 0.231 0.000 2.822 54 I HA 0.481 nan 4.170 nan 0.000 0.312 54 I C -2.075 174.120 176.117 0.129 0.000 1.011 54 I CA -1.843 59.546 61.300 0.148 0.000 1.105 54 I CB 3.223 41.270 38.000 0.079 0.000 1.291 54 I HN 0.773 9.122 8.210 0.232 0.000 0.474 55 K N 2.091 122.536 120.400 0.076 0.000 2.164 55 K HA 0.608 nan 4.320 nan 0.000 0.258 55 K C -1.343 175.277 176.600 0.033 0.000 0.951 55 K CA -0.891 55.425 56.287 0.049 0.000 0.844 55 K CB 1.997 34.516 32.500 0.033 0.000 1.099 55 K HN 0.009 8.299 8.250 0.065 0.000 0.435 56 V N 4.776 124.710 119.914 0.034 0.000 3.007 56 V HA 0.360 nan 4.120 nan 0.000 0.311 56 V C -1.914 174.190 176.094 0.017 0.000 1.120 56 V CA -1.654 60.659 62.300 0.022 0.000 0.980 56 V CB 4.716 36.562 31.823 0.038 0.000 1.033 56 V HN 0.831 9.047 8.190 0.043 0.000 0.429 57 R N 3.011 123.486 120.500 -0.042 0.000 2.246 57 R HA 0.472 nan 4.340 nan 0.000 0.332 57 R C -1.421 174.811 176.300 -0.113 0.000 0.974 57 R CA -1.588 54.456 56.100 -0.094 0.000 0.837 57 R CB 1.227 31.270 30.300 -0.427 0.000 1.145 57 R HN 0.560 8.804 8.270 -0.043 0.000 0.467 58 Q N 6.380 126.154 119.800 -0.044 0.000 2.307 58 Q HA 0.078 nan 4.340 nan 0.000 0.261 58 Q C -1.220 174.683 176.000 -0.162 0.000 1.051 58 Q CA 0.051 55.827 55.803 -0.045 0.000 0.911 58 Q CB 1.054 29.799 28.738 0.012 0.000 1.227 58 Q HN 0.788 8.997 8.270 0.055 0.095 0.418 59 Y N 7.853 128.225 120.300 0.121 0.000 2.331 59 Y HA 0.183 nan 4.550 nan 0.000 0.338 59 Y C -1.440 174.503 175.900 0.072 0.000 0.992 59 Y CA -1.287 56.879 58.100 0.110 0.000 1.121 59 Y CB 1.543 40.057 38.460 0.089 0.000 1.184 59 Y HN 0.823 9.232 8.280 0.214 0.000 0.469 60 D N 2.714 123.241 120.400 0.212 0.000 2.332 60 D HA 0.090 nan 4.640 nan 0.000 0.252 60 D C -0.362 176.005 176.300 0.112 0.000 1.050 60 D CA -0.165 53.913 54.000 0.129 0.000 0.970 60 D CB 0.861 41.711 40.800 0.083 0.000 1.141 60 D HN 0.186 8.694 8.370 0.231 0.000 0.485 61 Q N -3.296 116.550 119.800 0.077 0.000 2.434 61 Q HA -0.491 nan 4.340 nan 0.000 0.299 61 Q C -0.845 175.186 176.000 0.053 0.000 1.286 61 Q CA 1.240 57.078 55.803 0.059 0.000 0.872 61 Q CB -1.822 26.945 28.738 0.049 0.000 1.193 61 Q HN 0.457 8.768 8.270 0.069 0.000 0.466 62 I N -0.245 120.357 120.570 0.053 0.000 2.353 62 I HA 0.337 nan 4.170 nan 0.000 0.293 62 I C -1.548 174.581 176.117 0.020 0.000 0.992 62 I CA -3.464 57.853 61.300 0.029 0.000 1.268 62 I CB 0.719 38.732 38.000 0.021 0.000 1.387 62 I HN -0.184 7.959 8.210 0.065 0.106 0.478 63 P HA 0.280 nan 4.420 nan 0.000 0.287 63 P C -2.141 175.162 177.300 0.005 0.000 1.294 63 P CA -0.781 62.325 63.100 0.009 0.000 0.776 63 P CB -0.673 31.030 31.700 0.005 0.000 0.889 64 V N 2.055 121.977 119.914 0.013 0.000 2.823 64 V HA 0.710 nan 4.120 nan 0.000 0.312 64 V C -2.359 173.748 176.094 0.021 0.000 1.072 64 V CA -2.816 59.492 62.300 0.013 0.000 0.937 64 V CB 3.996 35.826 31.823 0.012 0.000 1.013 64 V HN 0.777 8.867 8.190 0.019 0.111 0.430 65 E N 6.058 126.268 120.200 0.017 0.000 2.133 65 E HA 0.750 nan 4.350 nan 0.000 0.274 65 E C -0.920 175.702 176.600 0.035 0.000 0.930 65 E CA -1.319 55.096 56.400 0.026 0.000 0.770 65 E CB 2.311 32.017 29.700 0.010 0.000 1.104 65 E HN 0.025 8.391 8.360 0.009 0.000 0.403 66 I N 2.437 123.046 120.570 0.064 0.000 2.382 66 I HA 0.282 nan 4.170 nan 0.000 0.285 66 I C -0.000 176.193 176.117 0.127 0.000 1.007 66 I CA -1.137 60.207 61.300 0.074 0.000 1.142 66 I CB 0.754 38.791 38.000 0.061 0.000 1.289 66 I HN 0.888 9.146 8.210 0.080 0.000 0.453 67 C N 8.442 127.797 119.300 0.091 0.000 4.268 67 C HA -0.365 nan 4.460 nan 0.000 0.299 67 C C 1.024 176.060 174.990 0.076 0.000 1.429 67 C CA 1.246 60.332 59.018 0.113 0.000 2.018 67 C CB -2.949 24.892 27.740 0.167 0.000 1.277 67 C HN 0.676 8.942 8.230 0.059 0.000 0.767 68 G N -2.231 106.560 108.800 -0.015 0.000 2.179 68 G HA2 -0.450 nan 3.960 nan 0.000 0.260 68 G HA3 -0.450 nan 3.960 nan 0.000 0.260 68 G C -0.705 173.987 174.900 -0.347 0.000 0.977 68 G CA 0.396 45.396 45.100 -0.166 0.000 0.641 68 G HN 0.374 8.670 8.290 0.010 0.000 0.533 69 H N 1.432 120.504 119.070 0.003 0.000 2.459 69 H HA 0.179 nan 4.556 nan 0.000 0.332 69 H C -1.010 174.320 175.328 0.003 0.000 1.094 69 H CA -1.143 54.907 56.048 0.003 0.000 1.224 69 H CB 1.063 30.828 29.762 0.004 0.000 1.449 69 H HN 0.031 8.203 8.280 0.148 0.196 0.484 70 K N 4.378 124.829 120.400 0.085 0.000 2.205 70 K HA 0.390 nan 4.320 nan 0.000 0.279 70 K C -1.056 175.580 176.600 0.060 0.000 1.027 70 K CA -0.855 55.464 56.287 0.053 0.000 0.932 70 K CB 0.714 33.229 32.500 0.025 0.000 1.032 70 K HN 0.440 8.735 8.250 0.076 0.000 0.466 71 A N 3.747 126.594 122.820 0.044 0.000 2.515 71 A HA 0.638 nan 4.320 nan 0.000 0.296 71 A C -2.199 175.402 177.584 0.029 0.000 1.094 71 A CA -1.429 50.630 52.037 0.037 0.000 0.718 71 A CB 4.040 23.063 19.000 0.038 0.000 1.307 71 A HN 1.055 9.126 8.150 0.039 0.102 0.408 72 I N -0.062 120.525 120.570 0.028 0.000 2.512 72 I HA 0.548 nan 4.170 nan 0.000 0.287 72 I C -0.860 175.276 176.117 0.031 0.000 1.069 72 I CA -0.976 60.341 61.300 0.027 0.000 1.056 72 I CB 2.282 40.297 38.000 0.025 0.000 1.229 72 I HN 0.189 8.736 8.210 0.028 -0.320 0.429 73 G N 5.996 114.819 108.800 0.037 0.000 2.430 73 G HA2 0.184 nan 3.960 nan 0.000 0.300 73 G HA3 0.184 nan 3.960 nan 0.000 0.300 73 G C -2.138 172.797 174.900 0.059 0.000 1.330 73 G CA 0.090 45.215 45.100 0.043 0.000 0.813 73 G HN 0.333 8.534 8.290 0.037 0.112 0.487 74 T N 2.453 117.044 114.554 0.061 0.000 2.870 74 T HA 0.322 nan 4.350 nan 0.000 0.300 74 T C -0.131 174.620 174.700 0.085 0.000 0.989 74 T CA 1.442 63.590 62.100 0.081 0.000 1.139 74 T CB -0.038 68.869 68.868 0.066 0.000 0.920 74 T HN 0.196 8.466 8.240 0.050 0.000 0.537 75 V N 3.896 123.885 119.914 0.125 0.000 2.638 75 V HA 0.670 nan 4.120 nan 0.000 0.306 75 V C -1.820 174.374 176.094 0.168 0.000 1.052 75 V CA -2.144 60.230 62.300 0.123 0.000 0.885 75 V CB 3.009 34.891 31.823 0.099 0.000 0.999 75 V HN 0.902 9.192 8.190 0.166 0.000 0.424 76 L N 6.639 127.929 121.223 0.113 0.000 2.282 76 L HA 0.765 nan 4.340 nan 0.000 0.288 76 L C -1.637 175.290 176.870 0.096 0.000 1.033 76 L CA -1.349 53.550 54.840 0.098 0.000 0.807 76 L CB 0.823 42.920 42.059 0.063 0.000 1.209 76 L HN 0.090 8.371 8.230 0.085 0.000 0.423 77 V N 3.522 123.498 119.914 0.102 0.000 2.555 77 V HA 0.928 nan 4.120 nan 0.000 0.302 77 V C -1.796 174.308 176.094 0.017 0.000 1.038 77 V CA -2.969 59.372 62.300 0.068 0.000 0.887 77 V CB 2.994 34.874 31.823 0.095 0.000 0.991 77 V HN 0.578 8.725 8.190 0.106 0.106 0.434 78 G N 4.482 113.288 108.800 0.010 0.000 2.428 78 G HA2 0.449 nan 3.960 nan 0.000 0.304 78 G HA3 0.449 nan 3.960 nan 0.000 0.304 78 G C -3.516 171.386 174.900 0.003 0.000 1.303 78 G CA 0.897 45.998 45.100 0.001 0.000 0.825 78 G HN 0.624 8.924 8.290 0.015 0.000 0.484 79 P HA 0.138 nan 4.420 nan 0.000 0.230 79 P C -1.474 175.831 177.300 0.008 0.000 1.791 79 P CA -0.589 62.514 63.100 0.006 0.000 1.020 79 P CB -1.646 30.059 31.700 0.008 0.000 1.977 80 T N 2.485 117.043 114.554 0.007 0.000 2.907 80 T HA 0.352 nan 4.350 nan 0.000 0.284 80 T C -0.789 173.912 174.700 0.003 0.000 1.004 80 T CA -3.310 58.794 62.100 0.006 0.000 1.063 80 T CB 1.015 69.888 68.868 0.008 0.000 0.992 80 T HN -0.516 7.675 8.240 0.006 0.053 0.483 81 P HA -0.036 nan 4.420 nan 0.000 0.215 81 P C -1.331 175.969 177.300 -0.000 0.000 1.153 81 P CA 1.046 64.146 63.100 -0.000 0.000 0.853 81 P CB 0.168 31.867 31.700 -0.002 0.000 0.788 82 V N -6.971 112.944 119.914 0.000 0.000 3.113 82 V HA 0.305 nan 4.120 nan 0.000 0.316 82 V C -1.513 174.582 176.094 0.002 0.000 1.125 82 V CA -3.092 59.209 62.300 0.001 0.000 1.026 82 V CB 3.046 34.869 31.823 0.000 0.000 1.080 82 V HN -0.688 7.503 8.190 0.001 0.000 0.444 83 N N 0.001 118.702 118.700 0.002 0.000 2.470 83 N HA 0.393 nan 4.740 nan 0.000 0.268 83 N C -0.914 174.599 175.510 0.005 0.000 1.136 83 N CA 1.079 54.132 53.050 0.004 0.000 0.961 83 N CB 0.704 39.193 38.487 0.004 0.000 1.067 83 N HN 0.358 8.739 8.380 0.002 0.000 0.468 84 I N 5.075 125.649 120.570 0.007 0.000 2.362 84 I HA 0.429 nan 4.170 nan 0.000 0.289 84 I C -1.036 175.087 176.117 0.010 0.000 0.994 84 I CA -0.724 60.580 61.300 0.007 0.000 1.158 84 I CB 1.788 39.793 38.000 0.007 0.000 1.315 84 I HN 0.778 8.994 8.210 0.010 0.000 0.451 85 I N 7.791 128.365 120.570 0.007 0.000 2.304 85 I HA 0.380 nan 4.170 nan 0.000 0.291 85 I C -0.624 175.497 176.117 0.006 0.000 1.018 85 I CA -2.459 58.846 61.300 0.009 0.000 1.260 85 I CB -1.277 36.727 38.000 0.008 0.000 1.390 85 I HN 0.700 8.913 8.210 0.004 0.000 0.475 86 G N 4.613 113.419 108.800 0.010 0.000 2.557 86 G HA2 0.538 nan 3.960 nan 0.000 0.302 86 G HA3 0.538 nan 3.960 nan 0.000 0.302 86 G C 0.161 175.065 174.900 0.006 0.000 1.311 86 G CA -1.690 43.414 45.100 0.008 0.000 1.030 86 G HN 0.024 8.323 8.290 0.014 0.000 0.509 87 R N -0.075 120.428 120.500 0.006 0.000 2.170 87 R HA -0.527 nan 4.340 nan 0.000 0.242 87 R C 2.720 179.024 176.300 0.007 0.000 1.145 87 R CA 4.177 60.279 56.100 0.004 0.000 0.984 87 R CB -0.242 30.060 30.300 0.004 0.000 0.869 87 R HN 0.686 8.959 8.270 0.005 0.000 0.455 88 N N -0.347 118.360 118.700 0.012 0.000 2.205 88 N HA -0.270 nan 4.740 nan 0.000 0.186 88 N C 1.557 177.075 175.510 0.014 0.000 1.015 88 N CA 2.985 56.044 53.050 0.015 0.000 0.862 88 N CB -0.551 37.949 38.487 0.021 0.000 0.986 88 N HN -0.418 7.944 8.380 0.013 0.026 0.429 89 L N -0.481 120.751 121.223 0.014 0.000 2.286 89 L HA 0.104 nan 4.340 nan 0.000 0.203 89 L C 1.620 178.492 176.870 0.004 0.000 1.068 89 L CA 1.539 56.386 54.840 0.013 0.000 0.811 89 L CB -0.028 42.042 42.059 0.018 0.000 0.989 89 L HN -0.875 7.342 8.230 0.014 0.021 0.467 90 L N -0.491 120.731 121.223 -0.002 0.000 2.089 90 L HA -0.488 nan 4.340 nan 0.000 0.213 90 L C 1.919 178.777 176.870 -0.020 0.000 1.079 90 L CA 3.472 58.303 54.840 -0.014 0.000 0.758 90 L CB -1.098 40.955 42.059 -0.012 0.000 0.891 90 L HN -0.357 7.874 8.230 0.002 0.000 0.433 91 T N -5.004 109.544 114.554 -0.010 0.000 2.857 91 T HA -0.300 nan 4.350 nan 0.000 0.266 91 T C 2.901 177.595 174.700 -0.010 0.000 1.048 91 T CA 3.089 65.183 62.100 -0.011 0.000 1.139 91 T CB -0.539 68.327 68.868 -0.004 0.000 0.874 91 T HN -0.141 8.088 8.240 -0.004 0.008 0.455 92 Q N 2.522 122.321 119.800 -0.002 0.000 2.077 92 Q HA -0.281 nan 4.340 nan 0.000 0.206 92 Q C 2.088 178.087 176.000 -0.001 0.000 0.989 92 Q CA 2.541 58.347 55.803 0.004 0.000 0.853 92 Q CB -0.261 28.486 28.738 0.015 0.000 0.907 92 Q HN -0.159 8.112 8.270 0.001 0.000 0.418 93 I N -8.306 112.251 120.570 -0.020 0.000 3.646 93 I HA 0.117 nan 4.170 nan 0.000 0.301 93 I C 0.303 176.337 176.117 -0.138 0.000 1.276 93 I CA -0.114 61.144 61.300 -0.070 0.000 1.254 93 I CB -0.204 37.739 38.000 -0.094 0.000 1.020 93 I HN -0.564 7.637 8.210 -0.016 0.000 0.473 94 G N -0.436 108.318 108.800 -0.078 0.000 2.141 94 G HA2 -0.444 nan 3.960 nan 0.000 0.231 94 G HA3 -0.444 nan 3.960 nan 0.000 0.231 94 G C -0.548 174.305 174.900 -0.078 0.000 0.984 94 G CA -0.125 44.928 45.100 -0.078 0.000 0.660 94 G HN -0.551 7.528 8.290 -0.047 0.182 0.525 95 C N 0.997 120.254 119.300 -0.073 0.000 2.653 95 C HA 0.067 nan 4.460 nan 0.000 0.421 95 C C 0.220 175.191 174.990 -0.032 0.000 1.334 95 C CA 0.951 59.936 59.018 -0.055 0.000 1.885 95 C CB -0.285 27.425 27.740 -0.050 0.000 2.645 95 C HN -0.323 7.865 8.230 -0.071 0.000 0.601 96 T N 5.276 119.814 114.554 -0.026 0.000 2.906 96 T HA 0.156 nan 4.350 nan 0.000 0.295 96 T C -1.202 173.499 174.700 0.002 0.000 1.061 96 T CA -1.137 60.956 62.100 -0.012 0.000 1.000 96 T CB 1.882 70.740 68.868 -0.017 0.000 1.103 96 T HN -0.098 8.122 8.240 -0.032 0.000 0.486 97 L N 1.987 123.224 121.223 0.023 0.000 2.292 97 L HA 0.211 nan 4.340 nan 0.000 0.284 97 L C -0.282 176.644 176.870 0.093 0.000 1.065 97 L CA -0.538 54.340 54.840 0.064 0.000 0.806 97 L CB 0.667 42.782 42.059 0.094 0.000 1.175 97 L HN 0.220 8.461 8.230 0.019 0.000 0.431 98 N N 3.686 122.467 118.700 0.135 0.000 2.310 98 N HA 0.411 nan 4.740 nan 0.000 0.292 98 N C -1.611 174.058 175.510 0.264 0.000 1.049 98 N CA -0.062 53.051 53.050 0.105 0.000 0.849 98 N CB 2.194 40.698 38.487 0.027 0.000 1.532 98 N HN 0.307 8.754 8.380 0.112 0.000 0.479 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 8.129 8.300 -0.285 0.000 0.574