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 1qbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 0.974 120.795 119.800 0.036 0.000 2.241 2 Q HA 0.309 nan 4.340 nan 0.000 0.254 2 Q C -0.841 175.185 176.000 0.044 0.000 0.917 2 Q CA -0.342 55.483 55.803 0.037 0.000 0.919 2 Q CB 1.065 29.827 28.738 0.040 0.000 1.237 2 Q HN 0.042 8.335 8.270 0.038 0.000 0.434 3 V N 5.420 125.359 119.914 0.042 0.000 2.378 3 V HA 0.216 nan 4.120 nan 0.000 0.288 3 V C 0.064 176.197 176.094 0.064 0.000 1.016 3 V CA -0.673 61.657 62.300 0.049 0.000 0.840 3 V CB 0.349 32.188 31.823 0.027 0.000 0.994 3 V HN 0.264 8.475 8.190 0.035 0.000 0.431 4 T N 2.930 117.549 114.554 0.109 0.000 2.788 4 T HA 0.242 nan 4.350 nan 0.000 0.280 4 T C 0.314 175.062 174.700 0.079 0.000 0.984 4 T CA -1.279 60.904 62.100 0.137 0.000 0.972 4 T CB 1.086 70.144 68.868 0.316 0.000 1.039 4 T HN 0.109 8.422 8.240 0.121 0.000 0.530 5 L N -0.815 120.373 121.223 -0.058 0.000 3.110 5 L HA 0.338 nan 4.340 nan 0.000 0.266 5 L C -0.001 176.711 176.870 -0.262 0.000 1.257 5 L CA 0.121 54.871 54.840 -0.149 0.000 1.038 5 L CB -0.386 41.552 42.059 -0.201 0.000 1.395 5 L HN 0.467 8.612 8.230 -0.142 0.000 0.566 6 W N -0.545 120.752 121.300 -0.005 0.000 2.519 6 W HA -0.142 nan 4.660 nan 0.000 0.266 6 W C 0.211 176.726 176.519 -0.007 0.000 1.253 6 W CA 0.736 58.078 57.345 -0.006 0.000 1.274 6 W CB 0.244 29.702 29.460 -0.003 0.000 1.114 6 W HN 0.188 8.446 8.180 0.250 0.072 0.596 7 Q N -1.611 118.301 119.800 0.186 0.000 2.451 7 Q HA 0.280 nan 4.340 nan 0.000 0.281 7 Q C -1.266 174.762 176.000 0.047 0.000 1.099 7 Q CA -1.681 54.187 55.803 0.108 0.000 0.806 7 Q CB 1.922 30.729 28.738 0.115 0.000 1.419 7 Q HN -0.703 7.634 8.270 0.173 0.036 0.427 8 R N 0.884 121.399 120.500 0.025 0.000 2.585 8 R HA 0.072 nan 4.340 nan 0.000 0.275 8 R C -1.481 174.825 176.300 0.009 0.000 1.018 8 R CA -1.236 54.867 56.100 0.005 0.000 1.072 8 R CB -0.618 29.682 30.300 0.000 0.000 0.953 8 R HN 0.317 8.605 8.270 0.030 0.000 0.419 9 P HA 0.156 nan 4.420 nan 0.000 0.262 9 P C -2.159 175.140 177.300 -0.002 0.000 1.620 9 P CA -0.514 62.588 63.100 0.002 0.000 1.089 9 P CB -0.000 31.696 31.700 -0.006 0.000 1.601 10 L N 3.816 125.041 121.223 0.004 0.000 2.325 10 L HA 0.748 nan 4.340 nan 0.000 0.278 10 L C -0.683 176.189 176.870 0.003 0.000 1.023 10 L CA -1.331 53.509 54.840 0.001 0.000 0.811 10 L CB 1.222 43.283 42.059 0.004 0.000 1.249 10 L HN -0.351 7.885 8.230 0.011 0.000 0.431 11 V N 5.254 125.168 119.914 -0.001 0.000 2.962 11 V HA 0.363 nan 4.120 nan 0.000 0.313 11 V C -1.578 174.519 176.094 0.004 0.000 1.099 11 V CA -1.869 60.433 62.300 0.003 0.000 0.971 11 V CB 4.976 36.795 31.823 -0.006 0.000 1.028 11 V HN 0.723 8.910 8.190 -0.004 0.000 0.430 12 T N 6.851 121.412 114.554 0.011 0.000 2.817 12 T HA 0.583 nan 4.350 nan 0.000 0.293 12 T C -0.778 173.929 174.700 0.012 0.000 0.964 12 T CA 0.223 62.329 62.100 0.010 0.000 1.085 12 T CB -0.190 68.686 68.868 0.013 0.000 0.921 12 T HN 0.205 8.455 8.240 0.017 0.000 0.502 13 I N 0.311 120.883 120.570 0.004 0.000 2.740 13 I HA 0.646 nan 4.170 nan 0.000 0.303 13 I C -2.200 173.917 176.117 0.001 0.000 1.044 13 I CA -2.261 59.042 61.300 0.005 0.000 1.064 13 I CB 3.338 41.337 38.000 -0.003 0.000 1.249 13 I HN 0.965 9.057 8.210 -0.000 0.117 0.433 14 K N 2.945 123.347 120.400 0.003 0.000 2.323 14 K HA 0.788 nan 4.320 nan 0.000 0.259 14 K C -1.835 174.760 176.600 -0.009 0.000 0.947 14 K CA -1.265 55.020 56.287 -0.004 0.000 0.819 14 K CB 2.704 35.204 32.500 0.000 0.000 1.109 14 K HN 0.501 8.757 8.250 0.010 0.000 0.429 15 I N 3.150 123.708 120.570 -0.020 0.000 2.569 15 I HA 0.421 nan 4.170 nan 0.000 0.290 15 I C -0.090 176.004 176.117 -0.039 0.000 1.088 15 I CA -0.951 60.331 61.300 -0.030 0.000 1.047 15 I CB 2.198 40.171 38.000 -0.045 0.000 1.237 15 I HN 0.413 8.610 8.210 -0.022 0.000 0.421 16 G N 7.483 116.261 108.800 -0.038 0.000 2.283 16 G HA2 -0.459 nan 3.960 nan 0.000 0.280 16 G HA3 -0.459 nan 3.960 nan 0.000 0.280 16 G C 0.302 175.184 174.900 -0.031 0.000 1.029 16 G CA 1.032 46.107 45.100 -0.043 0.000 0.840 16 G HN 0.936 9.208 8.290 -0.030 0.000 0.505 17 G N -3.008 105.779 108.800 -0.021 0.000 2.225 17 G HA2 -0.489 nan 3.960 nan 0.000 0.254 17 G HA3 -0.489 nan 3.960 nan 0.000 0.254 17 G C -0.346 174.544 174.900 -0.016 0.000 0.988 17 G CA -0.047 45.044 45.100 -0.015 0.000 0.625 17 G HN 0.235 8.499 8.290 -0.018 0.015 0.527 18 Q N -0.124 119.663 119.800 -0.022 0.000 2.306 18 Q HA 0.234 nan 4.340 nan 0.000 0.265 18 Q C -1.424 174.565 176.000 -0.018 0.000 1.022 18 Q CA -1.370 54.421 55.803 -0.021 0.000 0.853 18 Q CB 2.609 31.329 28.738 -0.029 0.000 1.327 18 Q HN -0.031 8.047 8.270 -0.027 0.176 0.449 19 L N 2.096 123.311 121.223 -0.014 0.000 2.282 19 L HA 0.467 nan 4.340 nan 0.000 0.288 19 L C -0.300 176.563 176.870 -0.012 0.000 1.033 19 L CA -0.334 54.500 54.840 -0.010 0.000 0.807 19 L CB 0.675 42.730 42.059 -0.006 0.000 1.209 19 L HN 0.173 8.395 8.230 -0.014 0.000 0.423 20 K N 4.453 124.846 120.400 -0.012 0.000 2.400 20 K HA 0.456 nan 4.320 nan 0.000 0.246 20 K C -1.786 174.809 176.600 -0.009 0.000 0.995 20 K CA -1.940 54.339 56.287 -0.013 0.000 0.840 20 K CB 4.140 36.629 32.500 -0.019 0.000 1.293 20 K HN 0.712 8.956 8.250 -0.010 0.000 0.445 21 E N -0.078 120.116 120.200 -0.009 0.000 2.204 21 E HA 0.701 nan 4.350 nan 0.000 0.276 21 E C -1.449 175.144 176.600 -0.010 0.000 0.974 21 E CA -0.925 55.471 56.400 -0.007 0.000 0.815 21 E CB 1.902 31.599 29.700 -0.004 0.000 1.119 21 E HN 0.181 8.535 8.360 -0.011 0.000 0.393 22 A N 1.292 124.106 122.820 -0.010 0.000 2.539 22 A HA 0.684 nan 4.320 nan 0.000 0.296 22 A C -2.587 174.989 177.584 -0.014 0.000 1.073 22 A CA -1.517 50.511 52.037 -0.014 0.000 0.700 22 A CB 3.909 22.900 19.000 -0.016 0.000 1.296 22 A HN 0.944 9.089 8.150 -0.007 0.000 0.405 23 L N 0.202 121.415 121.223 -0.017 0.000 2.292 23 L HA 0.672 nan 4.340 nan 0.000 0.284 23 L C -1.174 175.683 176.870 -0.021 0.000 1.065 23 L CA -1.668 53.162 54.840 -0.018 0.000 0.806 23 L CB 1.917 43.964 42.059 -0.020 0.000 1.175 23 L HN 0.643 8.751 8.230 -0.018 0.111 0.431 24 L N 5.702 126.913 121.223 -0.022 0.000 2.369 24 L HA 0.088 nan 4.340 nan 0.000 0.279 24 L C -1.023 175.831 176.870 -0.026 0.000 1.108 24 L CA 0.296 55.121 54.840 -0.026 0.000 0.852 24 L CB -0.475 41.568 42.059 -0.027 0.000 1.169 24 L HN 0.658 8.877 8.230 -0.019 0.000 0.452 25 D N 4.957 125.341 120.400 -0.026 0.000 2.440 25 D HA 0.287 nan 4.640 nan 0.000 0.252 25 D C 0.556 176.841 176.300 -0.026 0.000 1.180 25 D CA -0.852 53.131 54.000 -0.028 0.000 0.894 25 D CB 2.284 43.067 40.800 -0.029 0.000 1.111 25 D HN 0.636 8.889 8.370 -0.026 0.101 0.544 26 T N 1.171 115.710 114.554 -0.025 0.000 3.051 26 T HA 0.009 nan 4.350 nan 0.000 0.269 26 T C 1.196 175.883 174.700 -0.022 0.000 1.127 26 T CA 1.665 63.754 62.100 -0.019 0.000 1.107 26 T CB -0.286 68.573 68.868 -0.014 0.000 0.898 26 T HN 0.555 8.779 8.240 -0.027 0.000 0.517 27 G N 1.241 110.024 108.800 -0.029 0.000 2.939 27 G HA2 0.086 nan 3.960 nan 0.000 0.210 27 G HA3 0.086 nan 3.960 nan 0.000 0.210 27 G C -1.538 173.342 174.900 -0.032 0.000 1.160 27 G CA -0.454 44.628 45.100 -0.031 0.000 0.770 27 G HN -0.323 8.098 8.290 -0.031 -0.150 0.543 28 A N 0.305 123.107 122.820 -0.030 0.000 2.290 28 A HA 0.278 nan 4.320 nan 0.000 0.310 28 A C -0.583 176.987 177.584 -0.024 0.000 1.202 28 A CA -1.135 50.883 52.037 -0.031 0.000 0.837 28 A CB 1.374 20.356 19.000 -0.030 0.000 1.139 28 A HN -0.539 7.540 8.150 -0.027 0.054 0.509 29 D N 2.659 123.045 120.400 -0.023 0.000 2.234 29 D HA -0.147 nan 4.640 nan 0.000 0.205 29 D C -0.202 176.092 176.300 -0.009 0.000 0.962 29 D CA 2.317 56.309 54.000 -0.014 0.000 0.855 29 D CB 0.418 41.212 40.800 -0.011 0.000 0.951 29 D HN 0.567 8.919 8.370 -0.030 0.000 0.500 30 D N -3.551 116.843 120.400 -0.011 0.000 2.497 30 D HA 0.271 nan 4.640 nan 0.000 0.243 30 D C -0.706 175.590 176.300 -0.007 0.000 1.039 30 D CA -1.005 52.993 54.000 -0.003 0.000 1.052 30 D CB 2.961 43.762 40.800 0.001 0.000 1.344 30 D HN -0.549 7.784 8.370 -0.018 0.026 0.553 31 T N 1.293 115.847 114.554 0.000 0.000 2.837 31 T HA 0.250 nan 4.350 nan 0.000 0.285 31 T C -1.672 173.028 174.700 -0.001 0.000 0.984 31 T CA 0.085 62.183 62.100 -0.003 0.000 1.049 31 T CB 1.151 70.020 68.868 0.002 0.000 0.947 31 T HN 0.411 8.656 8.240 0.009 0.000 0.472 32 V N 6.919 126.827 119.914 -0.010 0.000 2.668 32 V HA 0.892 nan 4.120 nan 0.000 0.304 32 V C -2.527 173.555 176.094 -0.020 0.000 1.071 32 V CA -1.231 61.062 62.300 -0.012 0.000 0.894 32 V CB 2.924 34.737 31.823 -0.017 0.000 1.008 32 V HN 0.619 8.800 8.190 -0.015 0.000 0.425 33 L N 7.026 128.234 121.223 -0.024 0.000 2.334 33 L HA 0.792 nan 4.340 nan 0.000 0.273 33 L C -1.252 175.595 176.870 -0.039 0.000 1.013 33 L CA -1.738 53.082 54.840 -0.034 0.000 0.816 33 L CB 2.860 44.891 42.059 -0.046 0.000 1.278 33 L HN 0.829 9.048 8.230 -0.019 0.000 0.431 34 E N 1.923 122.100 120.200 -0.039 0.000 2.410 34 E HA -0.165 nan 4.350 nan 0.000 0.255 34 E C -0.510 176.059 176.600 -0.053 0.000 1.194 34 E CA -0.257 56.118 56.400 -0.040 0.000 0.955 34 E CB 1.048 30.728 29.700 -0.033 0.000 0.988 34 E HN 0.543 9.368 8.360 -0.036 -0.487 0.461 35 E N 3.204 123.372 120.200 -0.053 0.000 2.529 35 E HA -0.151 nan 4.350 nan 0.000 0.259 35 E C -1.005 175.554 176.600 -0.068 0.000 0.966 35 E CA 1.369 57.730 56.400 -0.064 0.000 0.937 35 E CB 0.517 30.186 29.700 -0.053 0.000 0.923 35 E HN 0.144 8.477 8.360 -0.044 0.000 0.468 36 M N -0.200 119.346 119.600 -0.090 0.000 2.732 36 M HA 0.174 nan 4.480 nan 0.000 0.272 36 M C -1.421 174.810 176.300 -0.114 0.000 1.203 36 M CA -0.974 54.271 55.300 -0.092 0.000 0.841 36 M CB 3.680 36.220 32.600 -0.100 0.000 1.685 36 M HN -0.562 7.665 8.290 -0.106 0.000 0.492 37 S N 1.573 117.219 115.700 -0.089 0.000 2.414 37 S HA -0.040 nan 4.470 nan 0.000 0.290 37 S C -0.596 173.928 174.600 -0.125 0.000 1.160 37 S CA 0.442 58.597 58.200 -0.076 0.000 1.069 37 S CB 0.018 63.193 63.200 -0.042 0.000 1.012 37 S HN 0.269 8.535 8.310 -0.073 0.000 0.510 38 L N 7.046 128.164 121.223 -0.175 0.000 2.438 38 L HA 0.375 nan 4.340 nan 0.000 0.270 38 L C -2.132 174.691 176.870 -0.078 0.000 0.972 38 L CA -3.574 51.107 54.840 -0.264 0.000 0.831 38 L CB 3.743 45.356 42.059 -0.744 0.000 1.273 38 L HN 0.070 8.222 8.230 -0.129 0.000 0.405 39 P HA 0.299 nan 4.420 nan 0.000 0.281 39 P C -0.571 176.879 177.300 0.249 0.000 1.249 39 P CA -0.443 62.729 63.100 0.121 0.000 0.810 39 P CB 0.886 32.627 31.700 0.069 0.000 1.008 40 G N 1.618 110.590 108.800 0.287 0.000 2.352 40 G HA2 -0.177 nan 3.960 nan 0.000 0.324 40 G HA3 -0.177 nan 3.960 nan 0.000 0.324 40 G C -1.371 173.704 174.900 0.292 0.000 1.249 40 G CA -0.701 44.557 45.100 0.263 0.000 1.053 40 G HN -0.048 8.393 8.290 0.251 0.000 0.492 41 R N 1.209 121.794 120.500 0.142 0.000 2.500 41 R HA 0.329 nan 4.340 nan 0.000 0.277 41 R C -1.179 175.055 176.300 -0.111 0.000 1.026 41 R CA -0.566 55.486 56.100 -0.080 0.000 1.058 41 R CB 0.587 30.816 30.300 -0.119 0.000 1.078 41 R HN 0.145 8.506 8.270 0.152 0.000 0.509 42 W N -3.664 117.415 121.300 -0.369 0.000 2.988 42 W HA 0.365 nan 4.660 nan 0.000 0.355 42 W C -2.340 173.992 176.519 -0.312 0.000 1.233 42 W CA -1.637 55.338 57.345 -0.616 0.000 1.176 42 W CB 1.746 30.458 29.460 -1.246 0.000 1.477 42 W HN -0.250 7.440 8.180 -0.816 0.000 0.582 43 K N -1.344 119.226 120.400 0.283 0.000 2.422 43 K HA 0.533 nan 4.320 nan 0.000 0.251 43 K C -2.337 174.509 176.600 0.410 0.000 0.933 43 K CA -3.327 53.095 56.287 0.225 0.000 0.798 43 K CB 2.582 35.120 32.500 0.063 0.000 1.238 43 K HN 0.358 8.671 8.250 0.187 0.049 0.428 44 P HA 0.266 nan 4.420 nan 0.000 0.276 44 P C -1.584 175.798 177.300 0.137 0.000 1.230 44 P CA -0.204 63.053 63.100 0.262 0.000 0.776 44 P CB 0.451 32.306 31.700 0.257 0.000 0.888 45 K N 3.310 123.768 120.400 0.097 0.000 2.482 45 K HA 0.324 nan 4.320 nan 0.000 0.257 45 K C -2.045 174.606 176.600 0.084 0.000 0.969 45 K CA -1.261 55.075 56.287 0.081 0.000 0.842 45 K CB 3.856 36.396 32.500 0.068 0.000 1.359 45 K HN 0.801 8.990 8.250 0.079 0.108 0.441 46 M N 2.516 122.182 119.600 0.110 0.000 2.465 46 M HA 0.727 nan 4.480 nan 0.000 0.316 46 M C -1.120 175.284 176.300 0.173 0.000 1.121 46 M CA -0.825 54.570 55.300 0.158 0.000 0.934 46 M CB 2.572 35.312 32.600 0.234 0.000 1.692 46 M HN -0.028 8.329 8.290 0.112 0.000 0.444 47 I N -2.704 117.928 120.570 0.103 0.000 2.785 47 I HA 0.715 nan 4.170 nan 0.000 0.302 47 I C -1.648 174.246 176.117 -0.371 0.000 1.069 47 I CA -2.192 59.073 61.300 -0.058 0.000 1.045 47 I CB 4.342 42.302 38.000 -0.066 0.000 1.236 47 I HN 0.766 9.038 8.210 0.103 0.000 0.429 48 G N 0.823 109.186 108.800 -0.729 0.000 2.379 48 G HA2 0.674 nan 3.960 nan 0.000 0.327 48 G HA3 0.674 nan 3.960 nan 0.000 0.327 48 G C -1.069 173.487 174.900 -0.573 0.000 1.145 48 G CA -0.882 43.441 45.100 -1.294 0.000 0.905 48 G HN 0.007 8.026 8.290 -0.452 0.000 0.466 49 G N 2.033 110.582 108.800 -0.419 0.000 3.262 49 G HA2 0.518 nan 3.960 nan 0.000 0.229 49 G HA3 0.518 nan 3.960 nan 0.000 0.229 49 G C -0.668 174.140 174.900 -0.155 0.000 1.280 49 G CA -1.627 43.341 45.100 -0.219 0.000 0.951 49 G HN 0.261 8.170 8.290 -0.440 0.117 0.589 50 I N 0.540 121.053 120.570 -0.094 0.000 2.496 50 I HA -0.131 nan 4.170 nan 0.000 0.285 50 I C 0.428 176.520 176.117 -0.041 0.000 1.080 50 I CA 1.647 62.912 61.300 -0.058 0.000 1.404 50 I CB 0.135 38.108 38.000 -0.045 0.000 1.403 50 I HN 0.235 8.392 8.210 -0.088 0.000 0.539 51 G N 5.842 114.632 108.800 -0.016 0.000 2.232 51 G HA2 -0.238 nan 3.960 nan 0.000 0.226 51 G HA3 -0.238 nan 3.960 nan 0.000 0.226 51 G C -0.944 173.975 174.900 0.032 0.000 0.996 51 G CA -0.735 44.367 45.100 0.003 0.000 0.626 51 G HN 0.606 8.891 8.290 -0.008 0.000 0.509 52 G N -0.553 108.264 108.800 0.029 0.000 2.331 52 G HA2 -0.153 nan 3.960 nan 0.000 0.479 52 G HA3 -0.153 nan 3.960 nan 0.000 0.479 52 G C -2.541 172.402 174.900 0.070 0.000 1.262 52 G CA -0.561 44.629 45.100 0.151 0.000 1.029 52 G HN -0.678 7.525 8.290 -0.036 0.065 0.487 53 F N 0.679 120.627 119.950 -0.003 0.000 2.458 53 F HA 0.786 nan 4.527 nan 0.000 0.330 53 F C -0.093 175.705 175.800 -0.003 0.000 1.082 53 F CA -1.146 56.853 58.000 -0.002 0.000 0.995 53 F CB 2.671 41.671 39.000 0.000 0.000 1.170 53 F HN 0.066 8.643 8.300 0.462 0.000 0.478 54 I N -2.200 118.449 120.570 0.133 0.000 2.957 54 I HA 0.590 nan 4.170 nan 0.000 0.310 54 I C -1.594 174.582 176.117 0.098 0.000 1.063 54 I CA -2.187 59.167 61.300 0.091 0.000 1.033 54 I CB 3.353 41.369 38.000 0.027 0.000 1.230 54 I HN 0.866 9.111 8.210 0.057 0.000 0.447 55 K N 2.257 122.695 120.400 0.063 0.000 2.130 55 K HA 0.584 nan 4.320 nan 0.000 0.268 55 K C -1.819 174.786 176.600 0.009 0.000 0.983 55 K CA -0.544 55.772 56.287 0.049 0.000 0.893 55 K CB 1.563 34.086 32.500 0.038 0.000 1.066 55 K HN -0.080 8.197 8.250 0.045 0.000 0.450 56 V N 3.072 122.987 119.914 0.003 0.000 3.049 56 V HA 0.580 nan 4.120 nan 0.000 0.309 56 V C -1.955 174.103 176.094 -0.059 0.000 1.148 56 V CA -1.742 60.541 62.300 -0.029 0.000 0.990 56 V CB 5.017 36.842 31.823 0.004 0.000 1.039 56 V HN 0.997 9.104 8.190 0.030 0.100 0.430 57 R N 2.668 123.083 120.500 -0.142 0.000 2.346 57 R HA 0.596 nan 4.340 nan 0.000 0.311 57 R C -1.793 174.487 176.300 -0.034 0.000 0.983 57 R CA -1.710 54.264 56.100 -0.211 0.000 0.880 57 R CB 1.698 31.527 30.300 -0.785 0.000 1.100 57 R HN 1.018 9.106 8.270 -0.120 0.110 0.453 58 Q N 4.943 124.754 119.800 0.018 0.000 2.314 58 Q HA 0.300 nan 4.340 nan 0.000 0.257 58 Q C -1.244 174.727 176.000 -0.047 0.000 0.975 58 Q CA -0.571 55.264 55.803 0.052 0.000 0.933 58 Q CB 1.704 30.479 28.738 0.062 0.000 1.195 58 Q HN 0.980 9.179 8.270 0.078 0.118 0.426 59 Y N 8.133 128.498 120.300 0.108 0.000 2.341 59 Y HA 0.153 nan 4.550 nan 0.000 0.337 59 Y C -1.599 174.345 175.900 0.073 0.000 1.014 59 Y CA -0.649 57.520 58.100 0.114 0.000 1.111 59 Y CB 2.108 40.618 38.460 0.083 0.000 1.194 59 Y HN 0.902 9.403 8.280 0.370 0.000 0.462 60 D N 2.444 122.959 120.400 0.190 0.000 2.217 60 D HA 0.067 nan 4.640 nan 0.000 0.248 60 D C -0.436 175.935 176.300 0.118 0.000 1.008 60 D CA -0.642 53.431 54.000 0.122 0.000 0.914 60 D CB 0.917 41.763 40.800 0.076 0.000 1.182 60 D HN 0.046 8.523 8.370 0.178 0.000 0.451 61 Q N -1.198 118.652 119.800 0.084 0.000 2.478 61 Q HA -0.345 nan 4.340 nan 0.000 0.286 61 Q C -0.842 175.199 176.000 0.068 0.000 1.299 61 Q CA 0.904 56.747 55.803 0.066 0.000 0.826 61 Q CB -0.904 27.868 28.738 0.058 0.000 1.199 61 Q HN 0.489 8.743 8.270 0.074 0.060 0.451 62 I N -0.850 119.761 120.570 0.069 0.000 2.353 62 I HA 0.077 nan 4.170 nan 0.000 0.293 62 I C -0.706 175.428 176.117 0.029 0.000 0.992 62 I CA -2.454 58.875 61.300 0.049 0.000 1.268 62 I CB 0.634 38.659 38.000 0.042 0.000 1.387 62 I HN 0.420 8.555 8.210 0.072 0.118 0.478 63 L N 7.696 128.930 121.223 0.019 0.000 2.305 63 L HA 0.558 nan 4.340 nan 0.000 0.281 63 L C -2.029 174.846 176.870 0.008 0.000 1.085 63 L CA -0.226 54.623 54.840 0.016 0.000 0.813 63 L CB 1.053 43.121 42.059 0.015 0.000 1.157 63 L HN 0.269 8.509 8.230 0.016 0.000 0.436 64 I N 5.825 126.403 120.570 0.012 0.000 2.608 64 I HA 0.619 nan 4.170 nan 0.000 0.295 64 I C -2.659 173.471 176.117 0.021 0.000 1.049 64 I CA -1.854 59.452 61.300 0.009 0.000 1.063 64 I CB 4.164 42.167 38.000 0.005 0.000 1.248 64 I HN 1.034 9.145 8.210 0.018 0.110 0.424 65 E N 6.551 126.764 120.200 0.021 0.000 2.158 65 E HA 0.806 nan 4.350 nan 0.000 0.271 65 E C -1.314 175.313 176.600 0.044 0.000 0.911 65 E CA -1.188 55.235 56.400 0.038 0.000 0.767 65 E CB 2.249 31.966 29.700 0.029 0.000 1.120 65 E HN 0.151 8.519 8.360 0.013 0.000 0.405 69 H N 0.584 119.655 119.070 0.002 0.000 2.572 69 H HA 0.274 nan 4.556 nan 0.000 0.359 69 H C -1.636 173.694 175.328 0.002 0.000 1.134 69 H CA -0.871 55.179 56.048 0.003 0.000 1.187 69 H CB 2.750 32.515 29.762 0.004 0.000 1.597 69 H HN -0.258 8.127 8.280 0.375 0.120 0.524 70 K N 2.722 123.195 120.400 0.121 0.000 2.292 70 K HA 0.560 nan 4.320 nan 0.000 0.257 70 K C -1.714 174.921 176.600 0.059 0.000 0.940 70 K CA -0.928 55.400 56.287 0.069 0.000 0.811 70 K CB 1.616 34.140 32.500 0.040 0.000 1.120 70 K HN 0.322 8.637 8.250 0.108 0.000 0.428 71 A N 6.020 128.866 122.820 0.045 0.000 2.479 71 A HA 0.730 nan 4.320 nan 0.000 0.296 71 A C -2.603 174.997 177.584 0.027 0.000 1.121 71 A CA -1.813 50.245 52.037 0.034 0.000 0.743 71 A CB 4.097 23.113 19.000 0.028 0.000 1.323 71 A HN 1.201 9.265 8.150 0.040 0.110 0.415 72 I N -0.703 119.883 120.570 0.026 0.000 2.545 72 I HA 0.539 nan 4.170 nan 0.000 0.292 72 I C -1.232 174.903 176.117 0.029 0.000 1.040 72 I CA -1.406 59.911 61.300 0.027 0.000 1.068 72 I CB 3.255 41.271 38.000 0.027 0.000 1.251 72 I HN -0.468 7.976 8.210 0.026 -0.218 0.424 73 G N 5.709 114.530 108.800 0.035 0.000 2.341 73 G HA2 0.097 nan 3.960 nan 0.000 0.299 73 G HA3 0.097 nan 3.960 nan 0.000 0.299 73 G C -2.570 172.362 174.900 0.053 0.000 1.274 73 G CA 0.254 45.377 45.100 0.038 0.000 0.853 73 G HN 0.249 8.512 8.290 0.038 0.049 0.493 74 T N 2.503 117.090 114.554 0.055 0.000 2.832 74 T HA 0.539 nan 4.350 nan 0.000 0.296 74 T C -0.546 174.199 174.700 0.074 0.000 0.968 74 T CA 1.275 63.421 62.100 0.077 0.000 1.107 74 T CB 0.276 69.183 68.868 0.063 0.000 0.916 74 T HN 0.212 8.478 8.240 0.044 0.000 0.517 75 V N 3.057 123.036 119.914 0.108 0.000 2.604 75 V HA 0.898 nan 4.120 nan 0.000 0.305 75 V C -1.883 174.296 176.094 0.142 0.000 1.043 75 V CA -2.526 59.825 62.300 0.086 0.000 0.888 75 V CB 3.023 34.869 31.823 0.038 0.000 0.995 75 V HN 0.810 9.097 8.190 0.161 0.000 0.429 76 L N 6.297 127.573 121.223 0.088 0.000 2.289 76 L HA 0.756 nan 4.340 nan 0.000 0.285 76 L C -1.168 175.735 176.870 0.055 0.000 1.049 76 L CA -1.385 53.506 54.840 0.085 0.000 0.804 76 L CB 0.590 42.672 42.059 0.039 0.000 1.195 76 L HN -0.242 8.019 8.230 0.051 0.000 0.428 77 V N 3.881 123.834 119.914 0.065 0.000 2.628 77 V HA 0.810 nan 4.120 nan 0.000 0.306 77 V C -1.334 174.733 176.094 -0.044 0.000 1.045 77 V CA -1.782 60.513 62.300 -0.008 0.000 0.905 77 V CB 2.814 34.618 31.823 -0.032 0.000 0.997 77 V HN 0.984 9.127 8.190 0.107 0.111 0.436 78 G N 2.023 110.792 108.800 -0.052 0.000 2.349 78 G HA2 0.349 nan 3.960 nan 0.000 0.294 78 G HA3 0.349 nan 3.960 nan 0.000 0.294 78 G C -3.556 171.320 174.900 -0.041 0.000 1.380 78 G CA 0.676 45.745 45.100 -0.052 0.000 0.811 78 G HN 0.172 8.433 8.290 -0.049 0.000 0.519 79 P HA 0.103 nan 4.420 nan 0.000 0.226 79 P C -1.530 175.757 177.300 -0.022 0.000 1.783 79 P CA -0.700 62.385 63.100 -0.025 0.000 0.980 79 P CB -1.616 30.074 31.700 -0.017 0.000 1.967 80 T N 2.551 117.090 114.554 -0.026 0.000 2.909 80 T HA 0.361 nan 4.350 nan 0.000 0.286 80 T C -0.647 174.039 174.700 -0.023 0.000 1.002 80 T CA -3.526 58.559 62.100 -0.025 0.000 1.074 80 T CB 1.103 69.954 68.868 -0.028 0.000 0.984 80 T HN -0.337 7.834 8.240 -0.029 0.051 0.495 81 P HA 0.050 nan 4.420 nan 0.000 0.225 81 P C -1.465 175.823 177.300 -0.019 0.000 1.156 81 P CA 0.943 64.032 63.100 -0.019 0.000 0.787 81 P CB 0.149 31.838 31.700 -0.017 0.000 0.802 82 V N -5.701 114.200 119.914 -0.022 0.000 3.007 82 V HA 0.256 nan 4.120 nan 0.000 0.311 82 V C -2.031 174.050 176.094 -0.023 0.000 1.120 82 V CA -2.499 59.788 62.300 -0.021 0.000 0.980 82 V CB 3.349 35.160 31.823 -0.021 0.000 1.033 82 V HN -0.682 7.460 8.190 -0.024 0.033 0.429 83 N N 1.215 119.902 118.700 -0.022 0.000 2.472 83 N HA 0.560 nan 4.740 nan 0.000 0.277 83 N C -1.116 174.380 175.510 -0.022 0.000 1.081 83 N CA 0.457 53.493 53.050 -0.023 0.000 0.973 83 N CB 1.195 39.668 38.487 -0.023 0.000 1.105 83 N HN 0.330 8.698 8.380 -0.020 0.000 0.470 84 I N 4.135 124.692 120.570 -0.023 0.000 2.389 84 I HA 0.503 nan 4.170 nan 0.000 0.288 84 I C -1.317 174.787 176.117 -0.021 0.000 0.999 84 I CA -0.812 60.474 61.300 -0.023 0.000 1.129 84 I CB 2.579 40.563 38.000 -0.027 0.000 1.288 84 I HN 0.996 9.084 8.210 -0.023 0.108 0.444 85 I N 8.172 128.730 120.570 -0.021 0.000 2.297 85 I HA 0.284 nan 4.170 nan 0.000 0.291 85 I C -0.991 175.114 176.117 -0.021 0.000 1.033 85 I CA -0.800 60.487 61.300 -0.020 0.000 1.253 85 I CB 0.138 38.124 38.000 -0.023 0.000 1.396 85 I HN 0.932 9.023 8.210 -0.022 0.106 0.476 86 G N 5.060 113.850 108.800 -0.017 0.000 2.642 86 G HA2 0.665 nan 3.960 nan 0.000 0.291 86 G HA3 0.665 nan 3.960 nan 0.000 0.291 86 G C 0.236 175.128 174.900 -0.014 0.000 1.345 86 G CA -1.553 43.537 45.100 -0.017 0.000 1.043 86 G HN -0.406 7.876 8.290 -0.014 0.000 0.528 87 R N -0.466 120.027 120.500 -0.012 0.000 2.189 87 R HA -0.375 nan 4.340 nan 0.000 0.223 87 R C 2.478 178.775 176.300 -0.005 0.000 1.092 87 R CA 3.487 59.581 56.100 -0.009 0.000 0.989 87 R CB -0.215 30.081 30.300 -0.007 0.000 0.876 87 R HN 0.480 8.742 8.270 -0.013 0.000 0.457 88 N N 0.781 119.480 118.700 -0.002 0.000 2.192 88 N HA -0.296 nan 4.740 nan 0.000 0.188 88 N C 0.998 176.509 175.510 0.003 0.000 1.013 88 N CA 2.938 55.990 53.050 0.003 0.000 0.863 88 N CB -0.628 37.865 38.487 0.009 0.000 0.990 88 N HN -0.234 8.128 8.380 -0.003 0.017 0.430 89 L N -2.159 119.063 121.223 -0.003 0.000 2.470 89 L HA 0.151 nan 4.340 nan 0.000 0.219 89 L C 1.155 178.015 176.870 -0.016 0.000 1.071 89 L CA 0.524 55.361 54.840 -0.005 0.000 0.850 89 L CB 0.382 42.437 42.059 -0.006 0.000 1.040 89 L HN -0.389 7.822 8.230 -0.005 0.017 0.475 90 L N -0.844 120.366 121.223 -0.021 0.000 2.131 90 L HA -0.476 nan 4.340 nan 0.000 0.210 90 L C 1.670 178.525 176.870 -0.024 0.000 1.092 90 L CA 3.872 58.694 54.840 -0.031 0.000 0.759 90 L CB -0.835 41.208 42.059 -0.027 0.000 0.903 90 L HN -0.143 8.009 8.230 -0.017 0.068 0.435 91 T N -5.738 108.809 114.554 -0.012 0.000 3.035 91 T HA -0.176 nan 4.350 nan 0.000 0.268 91 T C 1.375 176.074 174.700 -0.002 0.000 1.109 91 T CA 2.398 64.494 62.100 -0.006 0.000 1.119 91 T CB -0.647 68.221 68.868 -0.001 0.000 0.900 91 T HN -0.075 8.155 8.240 -0.009 0.004 0.503 92 Q N 0.230 120.029 119.800 -0.001 0.000 2.187 92 Q HA -0.116 nan 4.340 nan 0.000 0.199 92 Q C 1.578 177.585 176.000 0.011 0.000 0.957 92 Q CA 2.242 58.050 55.803 0.008 0.000 0.857 92 Q CB 0.535 29.280 28.738 0.012 0.000 0.929 92 Q HN -0.582 7.531 8.270 -0.005 0.154 0.453 93 I N -3.040 117.521 120.570 -0.015 0.000 3.251 93 I HA -0.155 nan 4.170 nan 0.000 0.277 93 I C -0.294 175.797 176.117 -0.043 0.000 1.268 93 I CA 0.382 61.654 61.300 -0.046 0.000 1.449 93 I CB 0.756 38.673 38.000 -0.139 0.000 1.083 93 I HN -0.461 7.734 8.210 -0.025 0.000 0.464 94 G N -1.523 107.264 108.800 -0.023 0.000 2.132 94 G HA2 -0.359 nan 3.960 nan 0.000 0.234 94 G HA3 -0.359 nan 3.960 nan 0.000 0.234 94 G C -0.861 174.025 174.900 -0.024 0.000 0.989 94 G CA -0.122 44.971 45.100 -0.010 0.000 0.676 94 G HN -0.568 7.564 8.290 -0.021 0.146 0.522 95 A N -1.495 121.299 122.820 -0.044 0.000 2.483 95 A HA 0.020 nan 4.320 nan 0.000 0.238 95 A C -0.345 177.229 177.584 -0.017 0.000 1.070 95 A CA 1.293 53.307 52.037 -0.038 0.000 0.770 95 A CB 0.760 19.730 19.000 -0.050 0.000 1.008 95 A HN -0.475 7.645 8.150 -0.051 0.000 0.497 96 T N 0.984 115.533 114.554 -0.008 0.000 2.903 96 T HA 0.251 nan 4.350 nan 0.000 0.299 96 T C -0.880 173.828 174.700 0.014 0.000 1.093 96 T CA -0.217 61.883 62.100 0.001 0.000 1.002 96 T CB 1.587 70.453 68.868 -0.003 0.000 1.127 96 T HN 0.068 8.303 8.240 -0.009 0.000 0.488 97 L N 3.831 125.072 121.223 0.029 0.000 2.329 97 L HA 0.459 nan 4.340 nan 0.000 0.279 97 L C -1.021 175.896 176.870 0.079 0.000 1.014 97 L CA -0.328 54.551 54.840 0.065 0.000 0.814 97 L CB 2.000 44.109 42.059 0.085 0.000 1.257 97 L HN 0.263 8.508 8.230 0.024 0.000 0.424 98 N N 3.968 122.730 118.700 0.103 0.000 2.258 98 N HA 0.389 nan 4.740 nan 0.000 0.299 98 N C -1.569 174.063 175.510 0.203 0.000 1.047 98 N CA -0.066 53.017 53.050 0.056 0.000 0.814 98 N CB 2.333 40.831 38.487 0.019 0.000 1.413 98 N HN 0.227 8.671 8.380 0.107 0.000 0.478 99 F N 0.000 119.944 119.950 -0.009 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 8.032 8.300 -0.446 0.000 0.574