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 2i4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.294 120.111 119.800 0.028 0.000 2.337 2 Q HA 0.716 5.056 4.340 -0.001 0.000 0.266 2 Q C -1.203 174.814 176.000 0.029 0.000 1.023 2 Q CA -0.730 55.088 55.803 0.026 0.000 0.829 2 Q CB 1.439 30.193 28.738 0.027 0.000 1.306 2 Q HN 0.373 nan 8.270 nan 0.000 0.449 3 I N 3.577 124.160 120.570 0.022 0.000 2.382 3 I HA 0.266 4.436 4.170 -0.001 0.000 0.286 3 I C 0.289 176.413 176.117 0.011 0.000 1.002 3 I CA -0.678 60.636 61.300 0.023 0.000 1.135 3 I CB 1.853 39.862 38.000 0.015 0.000 1.288 3 I HN 0.699 nan 8.210 nan 0.000 0.448 4 T N 3.633 118.205 114.554 0.031 0.000 2.788 4 T HA 0.440 4.789 4.350 -0.001 0.000 0.287 4 T C 0.546 175.220 174.700 -0.043 0.000 1.007 4 T CA -0.580 61.513 62.100 -0.011 0.000 1.005 4 T CB 1.290 70.209 68.868 0.086 0.000 1.012 4 T HN 0.467 nan 8.240 nan 0.000 0.530 5 L N -0.297 120.820 121.223 -0.177 0.000 2.910 5 L HA 0.316 4.655 4.340 -0.001 0.000 0.252 5 L C 1.280 178.082 176.870 -0.113 0.000 1.195 5 L CA -0.542 54.212 54.840 -0.143 0.000 1.003 5 L CB -0.290 41.662 42.059 -0.178 0.000 1.328 5 L HN 0.768 nan 8.230 nan 0.000 0.540 6 W N 0.838 122.137 121.300 -0.001 0.000 2.363 6 W HA -0.122 4.537 4.660 -0.001 0.000 0.296 6 W C 1.120 177.637 176.519 -0.004 0.000 1.212 6 W CA 0.317 57.660 57.345 -0.002 0.000 1.260 6 W CB 0.127 29.587 29.460 -0.000 0.000 1.131 6 W HN 0.209 nan 8.180 nan 0.000 0.530 7 Q N -1.174 118.759 119.800 0.222 0.000 2.496 7 Q HA 0.358 4.697 4.340 -0.001 0.000 0.286 7 Q C -0.397 175.644 176.000 0.068 0.000 1.103 7 Q CA -0.962 54.915 55.803 0.124 0.000 0.813 7 Q CB 1.025 29.827 28.738 0.106 0.000 1.444 7 Q HN -0.133 nan 8.270 nan 0.000 0.443 8 R N 2.203 122.729 120.500 0.043 0.000 2.502 8 R HA 0.081 4.421 4.340 -0.001 0.000 0.292 8 R C -1.910 174.402 176.300 0.020 0.000 0.998 8 R CA -0.859 55.254 56.100 0.021 0.000 1.056 8 R CB -0.210 30.099 30.300 0.015 0.000 0.939 8 R HN 0.351 nan 8.270 nan 0.000 0.411 9 P HA 0.028 nan 4.420 nan 0.000 0.256 9 P C -0.644 176.660 177.300 0.007 0.000 1.688 9 P CA 0.268 63.373 63.100 0.009 0.000 1.162 9 P CB 0.184 31.883 31.700 -0.003 0.000 1.870 10 L N 3.361 124.591 121.223 0.012 0.000 2.375 10 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 10 L C 0.876 177.752 176.870 0.010 0.000 1.107 10 L CA -0.804 54.041 54.840 0.009 0.000 0.806 10 L CB 1.548 43.613 42.059 0.010 0.000 1.146 10 L HN 0.150 nan 8.230 nan 0.000 0.447 11 V N -1.157 118.761 119.914 0.007 0.000 3.159 11 V HA 0.614 4.734 4.120 -0.001 0.000 0.308 11 V C -0.454 175.644 176.094 0.007 0.000 1.190 11 V CA -0.575 61.730 62.300 0.009 0.000 1.037 11 V CB 2.033 33.861 31.823 0.009 0.000 1.060 11 V HN 0.652 nan 8.190 nan 0.000 0.437 12 T N 4.439 118.998 114.554 0.009 0.000 2.758 12 T HA 0.687 5.037 4.350 -0.001 0.000 0.285 12 T C -0.015 174.690 174.700 0.008 0.000 0.981 12 T CA -0.103 62.001 62.100 0.006 0.000 0.965 12 T CB 0.622 69.494 68.868 0.006 0.000 0.927 12 T HN 0.946 nan 8.240 nan 0.000 0.448 13 I N 0.012 120.584 120.570 0.003 0.000 2.822 13 I HA 0.697 4.867 4.170 -0.001 0.000 0.312 13 I C -0.679 175.437 176.117 -0.000 0.000 1.011 13 I CA -1.184 60.118 61.300 0.004 0.000 1.105 13 I CB 1.549 39.549 38.000 -0.000 0.000 1.291 13 I HN 0.332 nan 8.210 nan 0.000 0.474 14 K N 5.709 126.110 120.400 0.001 0.000 2.535 14 K HA 0.631 4.951 4.320 -0.001 0.000 0.253 14 K C -1.242 175.353 176.600 -0.009 0.000 0.953 14 K CA -0.475 55.809 56.287 -0.004 0.000 0.863 14 K CB 2.426 34.926 32.500 0.000 0.000 1.111 14 K HN 0.715 nan 8.250 nan 0.000 0.431 15 I N -0.093 120.466 120.570 -0.018 0.000 2.607 15 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 15 I C 0.358 176.452 176.117 -0.040 0.000 1.129 15 I CA 0.047 61.330 61.300 -0.028 0.000 1.042 15 I CB 1.777 39.756 38.000 -0.035 0.000 1.242 15 I HN 0.868 nan 8.210 nan 0.000 0.421 16 G N 4.712 113.486 108.800 -0.043 0.000 2.321 16 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.287 16 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.287 16 G C 1.064 175.942 174.900 -0.036 0.000 1.018 16 G CA 0.706 45.776 45.100 -0.049 0.000 0.855 16 G HN 2.086 nan 8.290 nan 0.000 0.507 17 G N -2.025 106.760 108.800 -0.025 0.000 2.253 17 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.251 17 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.251 17 G C 0.449 175.338 174.900 -0.018 0.000 0.998 17 G CA 1.170 46.259 45.100 -0.019 0.000 0.621 17 G HN 1.187 nan 8.290 nan 0.000 0.524 18 Q N -0.206 119.580 119.800 -0.024 0.000 2.221 18 Q HA 0.750 5.090 4.340 -0.001 0.000 0.242 18 Q C -0.001 175.989 176.000 -0.018 0.000 0.940 18 Q CA -0.499 55.291 55.803 -0.021 0.000 0.896 18 Q CB 1.656 30.378 28.738 -0.028 0.000 1.226 18 Q HN 0.360 nan 8.270 nan 0.000 0.463 19 L N 1.581 122.795 121.223 -0.014 0.000 2.307 19 L HA 0.531 4.871 4.340 -0.001 0.000 0.284 19 L C -0.434 176.429 176.870 -0.012 0.000 1.023 19 L CA -0.472 54.362 54.840 -0.010 0.000 0.810 19 L CB 1.241 43.296 42.059 -0.007 0.000 1.231 19 L HN 0.454 nan 8.230 nan 0.000 0.423 20 K N 1.901 122.294 120.400 -0.010 0.000 2.469 20 K HA 0.383 4.702 4.320 -0.001 0.000 0.254 20 K C -1.287 175.309 176.600 -0.007 0.000 0.939 20 K CA -0.943 55.338 56.287 -0.011 0.000 0.812 20 K CB 2.894 35.384 32.500 -0.016 0.000 1.301 20 K HN 0.343 nan 8.250 nan 0.000 0.433 21 E N 1.420 121.617 120.200 -0.006 0.000 2.259 21 E HA 0.496 4.846 4.350 -0.001 0.000 0.281 21 E C -1.479 175.118 176.600 -0.005 0.000 1.027 21 E CA -0.268 56.130 56.400 -0.003 0.000 0.838 21 E CB 1.239 30.938 29.700 -0.002 0.000 1.066 21 E HN 0.620 nan 8.360 nan 0.000 0.401 22 A N 3.768 126.586 122.820 -0.004 0.000 2.527 22 A HA 0.646 4.966 4.320 -0.001 0.000 0.293 22 A C -1.786 175.795 177.584 -0.005 0.000 1.117 22 A CA -0.827 51.207 52.037 -0.006 0.000 0.723 22 A CB 1.173 20.169 19.000 -0.007 0.000 1.313 22 A HN 0.575 nan 8.150 nan 0.000 0.411 23 L N 1.147 122.366 121.223 -0.007 0.000 2.272 23 L HA 0.526 4.866 4.340 -0.001 0.000 0.289 23 L C -0.753 176.111 176.870 -0.011 0.000 1.032 23 L CA -0.300 54.535 54.840 -0.008 0.000 0.810 23 L CB 0.781 42.834 42.059 -0.010 0.000 1.205 23 L HN 0.591 nan 8.230 nan 0.000 0.422 24 L N 5.149 126.365 121.223 -0.011 0.000 2.485 24 L HA 0.189 4.529 4.340 -0.001 0.000 0.279 24 L C -0.346 176.512 176.870 -0.019 0.000 1.124 24 L CA 0.182 55.013 54.840 -0.015 0.000 0.888 24 L CB -0.056 41.994 42.059 -0.015 0.000 1.217 24 L HN 0.591 nan 8.230 nan 0.000 0.464 25 D N 1.915 122.302 120.400 -0.021 0.000 2.461 25 D HA 0.105 4.745 4.640 -0.001 0.000 0.240 25 D C 1.208 177.492 176.300 -0.026 0.000 1.094 25 D CA -0.375 53.610 54.000 -0.025 0.000 0.868 25 D CB 1.458 42.244 40.800 -0.024 0.000 1.062 25 D HN 0.551 nan 8.370 nan 0.000 0.530 26 T N -0.239 114.297 114.554 -0.030 0.000 3.035 26 T HA 0.015 4.365 4.350 -0.001 0.000 0.268 26 T C 1.669 176.350 174.700 -0.031 0.000 1.109 26 T CA 0.694 62.777 62.100 -0.030 0.000 1.119 26 T CB 0.079 68.927 68.868 -0.033 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.576 109.355 108.800 -0.034 0.000 2.985 27 G HA2 0.504 4.464 3.960 -0.001 0.000 0.209 27 G HA3 0.504 4.464 3.960 -0.001 0.000 0.209 27 G C 0.428 175.308 174.900 -0.034 0.000 1.165 27 G CA 0.029 45.107 45.100 -0.036 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.455 123.257 122.820 -0.029 0.000 2.271 28 A HA 0.537 4.857 4.320 -0.001 0.000 0.317 28 A C 0.666 178.239 177.584 -0.018 0.000 1.245 28 A CA -0.500 51.521 52.037 -0.026 0.000 0.857 28 A CB 0.901 19.887 19.000 -0.024 0.000 1.175 28 A HN 0.042 nan 8.150 nan 0.000 0.512 29 D N 1.033 121.424 120.400 -0.015 0.000 2.117 29 D HA -0.051 4.589 4.640 -0.001 0.000 0.198 29 D C 0.061 176.360 176.300 -0.001 0.000 0.982 29 D CA 1.551 55.547 54.000 -0.006 0.000 0.828 29 D CB 0.258 41.057 40.800 -0.001 0.000 0.967 29 D HN 0.651 nan 8.370 nan 0.000 0.464 30 D N -0.386 120.014 120.400 0.001 0.000 2.423 30 D HA 0.220 4.859 4.640 -0.001 0.000 0.235 30 D C -0.411 175.892 176.300 0.005 0.000 1.011 30 D CA -0.348 53.657 54.000 0.009 0.000 0.963 30 D CB 1.900 42.712 40.800 0.020 0.000 1.349 30 D HN -0.235 nan 8.370 nan 0.000 0.508 31 T N 0.768 115.328 114.554 0.011 0.000 2.794 31 T HA 0.338 4.688 4.350 -0.001 0.000 0.296 31 T C -0.018 174.689 174.700 0.012 0.000 0.949 31 T CA -0.328 61.776 62.100 0.007 0.000 1.101 31 T CB 0.645 69.518 68.868 0.009 0.000 0.905 31 T HN 0.046 nan 8.240 nan 0.000 0.516 32 V N 5.763 125.679 119.914 0.004 0.000 2.483 32 V HA 0.534 4.654 4.120 -0.001 0.000 0.297 32 V C -0.282 175.810 176.094 -0.003 0.000 1.027 32 V CA -0.859 61.444 62.300 0.005 0.000 0.855 32 V CB 1.377 33.199 31.823 -0.002 0.000 0.995 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 L N 3.440 124.660 121.223 -0.004 0.000 2.341 33 L HA 0.615 4.954 4.340 -0.001 0.000 0.267 33 L C 0.541 177.400 176.870 -0.018 0.000 1.009 33 L CA -0.825 54.007 54.840 -0.014 0.000 0.819 33 L CB 2.169 44.215 42.059 -0.022 0.000 1.323 33 L HN 0.812 nan 8.230 nan 0.000 0.425 34 E N 0.921 121.108 120.200 -0.022 0.000 2.425 34 E HA 0.035 4.385 4.350 -0.001 0.000 0.258 34 E C -0.729 175.852 176.600 -0.033 0.000 1.151 34 E CA -0.718 55.668 56.400 -0.024 0.000 0.958 34 E CB 0.536 30.223 29.700 -0.021 0.000 0.968 34 E HN 0.328 nan 8.360 nan 0.000 0.451 35 E N 1.471 121.651 120.200 -0.034 0.000 2.765 35 E HA -0.053 4.297 4.350 -0.001 0.000 0.256 35 E C 0.107 176.678 176.600 -0.050 0.000 0.935 35 E CA 0.947 57.321 56.400 -0.044 0.000 0.954 35 E CB 0.016 29.692 29.700 -0.041 0.000 0.908 35 E HN 0.528 nan 8.360 nan 0.000 0.500 36 M N -0.484 119.076 119.600 -0.067 0.000 2.732 36 M HA 0.337 4.817 4.480 -0.001 0.000 0.272 36 M C -0.774 175.462 176.300 -0.108 0.000 1.203 36 M CA -0.869 54.384 55.300 -0.078 0.000 0.841 36 M CB 1.940 34.489 32.600 -0.085 0.000 1.685 36 M HN 0.102 nan 8.290 nan 0.000 0.492 37 S N 1.333 116.972 115.700 -0.102 0.000 2.499 37 S HA 0.804 5.273 4.470 -0.001 0.000 0.279 37 S C -1.008 173.473 174.600 -0.198 0.000 1.219 37 S CA -0.571 57.562 58.200 -0.110 0.000 1.062 37 S CB 0.375 63.543 63.200 -0.053 0.000 0.978 37 S HN 0.609 nan 8.310 nan 0.000 0.489 38 L N 5.449 126.479 121.223 -0.322 0.000 2.371 38 L HA 0.618 4.958 4.340 -0.001 0.000 0.262 38 L C -2.039 174.703 176.870 -0.213 0.000 1.006 38 L CA -2.070 52.490 54.840 -0.468 0.000 0.818 38 L CB 2.528 43.918 42.059 -1.115 0.000 1.354 38 L HN 0.559 nan 8.230 nan 0.000 0.415 39 P HA 0.462 nan 4.420 nan 0.000 0.278 39 P C -0.153 177.271 177.300 0.206 0.000 1.258 39 P CA 0.132 63.275 63.100 0.072 0.000 0.811 39 P CB 1.477 33.197 31.700 0.034 0.000 1.063 40 G N 0.601 109.529 108.800 0.213 0.000 2.757 40 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.638 40 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.638 40 G C -0.456 174.614 174.900 0.282 0.000 1.344 40 G CA -0.421 44.814 45.100 0.224 0.000 0.855 40 G HN 0.971 nan 8.290 nan 0.000 0.537 41 R N -0.273 120.316 120.500 0.147 0.000 2.560 41 R HA 0.719 5.058 4.340 -0.001 0.000 0.270 41 R C 0.260 176.554 176.300 -0.010 0.000 1.074 41 R CA -0.131 55.978 56.100 0.016 0.000 1.140 41 R CB 1.116 31.363 30.300 -0.088 0.000 1.073 41 R HN 1.255 nan 8.270 nan 0.000 0.527 42 W N -0.013 121.133 121.300 -0.258 0.000 3.029 42 W HA 0.570 5.231 4.660 0.001 0.000 0.339 42 W C -1.656 174.714 176.519 -0.248 0.000 1.198 42 W CA -1.308 55.768 57.345 -0.448 0.000 1.148 42 W CB 0.949 29.830 29.460 -0.964 0.000 1.451 42 W HN 0.444 nan 8.180 nan 0.000 0.564 43 K N 2.435 122.903 120.400 0.114 0.000 2.324 43 K HA 0.419 4.738 4.320 -0.001 0.000 0.253 43 K C -2.474 174.298 176.600 0.286 0.000 0.932 43 K CA -1.736 54.585 56.287 0.057 0.000 0.799 43 K CB 2.611 35.112 32.500 0.002 0.000 1.154 43 K HN 0.029 nan 8.250 nan 0.000 0.425 44 P HA 0.099 nan 4.420 nan 0.000 0.271 44 P C -1.158 176.227 177.300 0.142 0.000 1.218 44 P CA -0.221 63.057 63.100 0.296 0.000 0.780 44 P CB 1.009 32.868 31.700 0.266 0.000 0.901 45 K N 1.891 122.359 120.400 0.113 0.000 2.575 45 K HA 0.523 4.843 4.320 -0.001 0.000 0.279 45 K C -1.289 175.366 176.600 0.091 0.000 0.969 45 K CA -0.767 55.573 56.287 0.087 0.000 0.868 45 K CB 1.619 34.169 32.500 0.082 0.000 1.457 45 K HN 0.310 nan 8.250 nan 0.000 0.426 46 M N 4.661 124.327 119.600 0.110 0.000 2.253 46 M HA 0.417 4.897 4.480 -0.001 0.000 0.314 46 M C -0.550 175.922 176.300 0.287 0.000 1.019 46 M CA -0.699 54.708 55.300 0.178 0.000 0.932 46 M CB 0.989 33.659 32.600 0.117 0.000 1.606 46 M HN 0.576 nan 8.290 nan 0.000 0.430 47 I N 0.047 120.772 120.570 0.257 0.000 2.509 47 I HA 0.973 5.143 4.170 -0.001 0.000 0.293 47 I C 0.019 176.067 176.117 -0.116 0.000 1.020 47 I CA -0.722 60.654 61.300 0.126 0.000 1.088 47 I CB 2.123 40.143 38.000 0.033 0.000 1.267 47 I HN 0.627 nan 8.210 nan 0.000 0.430 48 G N 2.625 111.064 108.800 -0.602 0.000 2.473 48 G HA2 0.837 4.797 3.960 -0.001 0.000 0.321 48 G HA3 0.837 4.797 3.960 -0.001 0.000 0.321 48 G C -0.643 173.906 174.900 -0.586 0.000 1.200 48 G CA -0.550 43.804 45.100 -1.242 0.000 0.963 48 G HN 1.113 nan 8.290 nan 0.000 0.483 49 G N -0.924 107.605 108.800 -0.452 0.000 2.677 49 G HA2 0.431 4.390 3.960 -0.001 0.000 0.283 49 G HA3 0.431 4.390 3.960 -0.001 0.000 0.283 49 G C -0.915 173.878 174.900 -0.179 0.000 1.221 49 G CA -0.931 44.025 45.100 -0.241 0.000 0.851 49 G HN 0.693 nan 8.290 nan 0.000 0.504 50 I N 1.827 122.331 120.570 -0.110 0.000 2.598 50 I HA 0.314 4.484 4.170 -0.001 0.000 0.284 50 I C 1.517 177.597 176.117 -0.063 0.000 1.140 50 I CA 2.008 63.265 61.300 -0.073 0.000 1.420 50 I CB 0.735 38.705 38.000 -0.051 0.000 1.387 50 I HN 1.259 nan 8.210 nan 0.000 0.553 51 G N 3.715 112.489 108.800 -0.043 0.000 2.213 51 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.226 51 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.226 51 G C 0.482 175.380 174.900 -0.004 0.000 0.992 51 G CA -0.202 44.886 45.100 -0.020 0.000 0.632 51 G HN 1.489 nan 8.290 nan 0.000 0.511 52 G N -1.234 107.542 108.800 -0.039 0.000 2.342 52 G HA2 0.394 4.353 3.960 -0.001 0.000 0.220 52 G HA3 0.394 4.353 3.960 -0.001 0.000 0.220 52 G C -0.523 174.329 174.900 -0.081 0.000 1.243 52 G CA -0.135 44.984 45.100 0.031 0.000 1.083 52 G HN 1.098 nan 8.290 nan 0.000 0.500 53 F N 0.735 120.686 119.950 0.001 0.000 2.483 53 F HA 0.829 5.356 4.527 -0.001 0.000 0.329 53 F C 1.028 176.828 175.800 0.001 0.000 1.064 53 F CA -0.396 57.605 58.000 0.002 0.000 0.986 53 F CB 1.766 40.768 39.000 0.003 0.000 1.218 53 F HN 0.644 nan 8.300 nan 0.000 0.484 54 I N -0.788 119.892 120.570 0.184 0.000 2.686 54 I HA 0.519 4.689 4.170 -0.001 0.000 0.295 54 I C -1.067 175.113 176.117 0.106 0.000 1.114 54 I CA -1.115 60.247 61.300 0.105 0.000 1.038 54 I CB 2.166 40.193 38.000 0.045 0.000 1.238 54 I HN 0.458 nan 8.210 nan 0.000 0.420 55 K N 4.929 125.372 120.400 0.071 0.000 2.276 55 K HA 0.630 4.950 4.320 -0.001 0.000 0.283 55 K C -0.759 175.856 176.600 0.026 0.000 1.044 55 K CA -0.480 55.841 56.287 0.056 0.000 0.944 55 K CB 1.292 33.816 32.500 0.040 0.000 1.012 55 K HN 0.685 nan 8.250 nan 0.000 0.472 56 V N 0.866 120.795 119.914 0.026 0.000 3.130 56 V HA 0.616 4.736 4.120 -0.001 0.000 0.310 56 V C -1.072 175.005 176.094 -0.030 0.000 1.158 56 V CA -1.275 61.021 62.300 -0.007 0.000 1.029 56 V CB 1.837 33.672 31.823 0.020 0.000 1.057 56 V HN 0.770 nan 8.190 nan 0.000 0.436 57 R N 1.618 122.054 120.500 -0.107 0.000 2.338 57 R HA 0.496 4.835 4.340 -0.001 0.000 0.317 57 R C -0.704 175.565 176.300 -0.051 0.000 0.968 57 R CA -0.472 55.506 56.100 -0.203 0.000 0.849 57 R CB 1.922 31.779 30.300 -0.739 0.000 1.128 57 R HN 0.900 nan 8.270 nan 0.000 0.448 58 Q N 3.420 123.230 119.800 0.016 0.000 2.303 58 Q HA 0.209 4.549 4.340 -0.001 0.000 0.257 58 Q C -1.448 174.539 176.000 -0.022 0.000 0.941 58 Q CA -0.378 55.455 55.803 0.050 0.000 0.931 58 Q CB 0.734 29.514 28.738 0.071 0.000 1.215 58 Q HN 0.518 nan 8.270 nan 0.000 0.437 59 Y N 2.396 122.762 120.300 0.110 0.000 2.364 59 Y HA 0.351 4.901 4.550 -0.001 0.000 0.340 59 Y C -0.237 175.706 175.900 0.071 0.000 0.975 59 Y CA -0.739 57.426 58.100 0.109 0.000 1.089 59 Y CB 1.674 40.183 38.460 0.080 0.000 1.192 59 Y HN 0.612 nan 8.280 nan 0.000 0.454 60 D N 1.716 122.241 120.400 0.209 0.000 2.392 60 D HA 0.194 4.834 4.640 -0.001 0.000 0.246 60 D C -0.463 175.905 176.300 0.114 0.000 1.013 60 D CA -0.395 53.682 54.000 0.129 0.000 0.993 60 D CB 1.119 41.970 40.800 0.085 0.000 1.219 60 D HN 0.444 nan 8.370 nan 0.000 0.538 61 Q N -0.066 119.780 119.800 0.078 0.000 2.451 61 Q HA -0.163 4.177 4.340 -0.001 0.000 0.305 61 Q C -0.545 175.490 176.000 0.058 0.000 1.345 61 Q CA 0.670 56.509 55.803 0.060 0.000 0.854 61 Q CB -1.407 27.364 28.738 0.055 0.000 1.162 61 Q HN 0.401 nan 8.270 nan 0.000 0.440 62 I N 1.054 121.658 120.570 0.056 0.000 2.331 62 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 62 I C 0.718 176.848 176.117 0.020 0.000 0.998 62 I CA -1.136 60.185 61.300 0.034 0.000 1.267 62 I CB 1.077 39.093 38.000 0.026 0.000 1.386 62 I HN 0.198 nan 8.210 nan 0.000 0.476 63 L N 8.712 129.942 121.223 0.012 0.000 2.319 63 L HA 0.463 4.803 4.340 -0.001 0.000 0.280 63 L C -0.491 176.382 176.870 0.005 0.000 1.099 63 L CA 0.545 55.392 54.840 0.012 0.000 0.828 63 L CB 0.183 42.249 42.059 0.012 0.000 1.150 63 L HN 0.375 nan 8.230 nan 0.000 0.442 64 I N 4.469 125.045 120.570 0.011 0.000 2.619 64 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 64 I C -0.666 175.464 176.117 0.021 0.000 1.100 64 I CA -0.654 60.652 61.300 0.009 0.000 1.043 64 I CB 2.159 40.162 38.000 0.006 0.000 1.239 64 I HN 0.579 nan 8.210 nan 0.000 0.420 65 E N 6.989 127.201 120.200 0.020 0.000 2.113 65 E HA 0.618 4.968 4.350 -0.001 0.000 0.273 65 E C -1.412 175.211 176.600 0.038 0.000 0.924 65 E CA -0.411 56.010 56.400 0.034 0.000 0.764 65 E CB 1.145 30.860 29.700 0.024 0.000 1.104 65 E HN 0.439 nan 8.360 nan 0.000 0.406 66 I N 3.216 123.823 120.570 0.061 0.000 2.619 66 I HA 0.178 4.348 4.170 -0.001 0.000 0.292 66 I C -0.019 176.165 176.117 0.112 0.000 1.100 66 I CA -1.158 60.176 61.300 0.056 0.000 1.043 66 I CB 1.903 39.917 38.000 0.022 0.000 1.239 66 I HN 0.703 nan 8.210 nan 0.000 0.420 67 C N 4.574 123.932 119.300 0.096 0.000 4.114 67 C HA -0.141 4.319 4.460 -0.001 0.000 0.300 67 C C 1.546 176.677 174.990 0.234 0.000 1.423 67 C CA 0.676 59.778 59.018 0.139 0.000 2.034 67 C CB -2.709 25.100 27.740 0.116 0.000 1.299 67 C HN 1.393 nan 8.230 nan 0.000 0.727 68 G N -1.334 107.540 108.800 0.123 0.000 2.179 68 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 68 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 68 G C -0.302 174.544 174.900 -0.090 0.000 0.977 68 G CA 0.822 45.926 45.100 0.006 0.000 0.641 68 G HN 0.900 nan 8.290 nan 0.000 0.533 69 H N -0.452 118.620 119.070 0.002 0.000 2.616 69 H HA 0.705 5.261 4.556 -0.001 0.000 0.353 69 H C 0.053 175.382 175.328 0.002 0.000 1.170 69 H CA -0.559 55.490 56.048 0.003 0.000 1.212 69 H CB 1.226 30.990 29.762 0.004 0.000 1.653 69 H HN 0.109 nan 8.280 nan 0.000 0.537 70 K N 1.448 121.923 120.400 0.125 0.000 2.478 70 K HA 0.614 4.934 4.320 -0.001 0.000 0.236 70 K C -0.914 175.729 176.600 0.070 0.000 1.021 70 K CA -0.520 55.809 56.287 0.071 0.000 1.010 70 K CB 1.300 33.823 32.500 0.038 0.000 1.331 70 K HN 0.642 nan 8.250 nan 0.000 0.470 71 A N 3.442 126.299 122.820 0.063 0.000 2.295 71 A HA 0.647 4.967 4.320 -0.001 0.000 0.318 71 A C -0.301 177.300 177.584 0.029 0.000 1.134 71 A CA -0.661 51.400 52.037 0.041 0.000 0.827 71 A CB 0.526 19.539 19.000 0.021 0.000 1.136 71 A HN 0.646 nan 8.150 nan 0.000 0.493 72 I N 0.822 121.407 120.570 0.025 0.000 2.474 72 I HA 0.674 4.843 4.170 -0.001 0.000 0.294 72 I C 0.618 176.749 176.117 0.024 0.000 1.005 72 I CA -0.160 61.155 61.300 0.025 0.000 1.113 72 I CB 2.158 40.173 38.000 0.026 0.000 1.289 72 I HN 0.860 nan 8.210 nan 0.000 0.436 73 G N 3.077 111.894 108.800 0.029 0.000 2.488 73 G HA2 0.342 4.302 3.960 -0.001 0.000 0.301 73 G HA3 0.342 4.302 3.960 -0.001 0.000 0.301 73 G C -1.396 173.532 174.900 0.047 0.000 1.339 73 G CA -0.453 44.666 45.100 0.032 0.000 0.803 73 G HN 0.362 nan 8.290 nan 0.000 0.482 74 T N 0.182 114.767 114.554 0.050 0.000 2.856 74 T HA 0.549 4.898 4.350 -0.001 0.000 0.292 74 T C -0.234 174.510 174.700 0.073 0.000 0.980 74 T CA -0.076 62.068 62.100 0.072 0.000 1.091 74 T CB 1.366 70.273 68.868 0.064 0.000 0.936 74 T HN 0.553 nan 8.240 nan 0.000 0.503 75 V N 4.802 124.782 119.914 0.109 0.000 2.531 75 V HA 0.427 4.547 4.120 -0.001 0.000 0.301 75 V C -0.357 175.824 176.094 0.145 0.000 1.034 75 V CA -0.894 61.463 62.300 0.094 0.000 0.865 75 V CB 1.642 33.498 31.823 0.054 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 5.140 126.419 121.223 0.094 0.000 2.272 76 L HA 0.620 4.960 4.340 -0.001 0.000 0.289 76 L C -0.574 176.337 176.870 0.068 0.000 1.032 76 L CA -0.685 54.209 54.840 0.090 0.000 0.810 76 L CB 1.676 43.768 42.059 0.055 0.000 1.205 76 L HN 0.357 nan 8.230 nan 0.000 0.422 77 V N 2.700 122.663 119.914 0.082 0.000 2.398 77 V HA 0.913 5.033 4.120 -0.001 0.000 0.286 77 V C 0.473 176.559 176.094 -0.014 0.000 1.026 77 V CA -0.204 62.114 62.300 0.031 0.000 0.868 77 V CB 1.227 33.081 31.823 0.051 0.000 0.982 77 V HN 0.998 nan 8.190 nan 0.000 0.443 78 G N 5.084 113.872 108.800 -0.020 0.000 2.428 78 G HA2 0.444 4.403 3.960 -0.001 0.000 0.304 78 G HA3 0.444 4.403 3.960 -0.001 0.000 0.304 78 G C -3.066 171.822 174.900 -0.020 0.000 1.303 78 G CA -0.513 44.570 45.100 -0.027 0.000 0.825 78 G HN 0.388 nan 8.290 nan 0.000 0.484 79 P HA 0.164 nan 4.420 nan 0.000 0.228 79 P C 0.251 177.546 177.300 -0.008 0.000 1.748 79 P CA 0.331 63.424 63.100 -0.011 0.000 0.909 79 P CB -0.244 31.452 31.700 -0.006 0.000 1.882 80 T N 2.135 116.682 114.554 -0.011 0.000 2.869 80 T HA 0.223 4.573 4.350 -0.001 0.000 0.295 80 T C -0.785 173.907 174.700 -0.013 0.000 0.987 80 T CA -1.737 60.356 62.100 -0.012 0.000 1.109 80 T CB 0.565 69.425 68.868 -0.013 0.000 0.932 80 T HN 0.106 nan 8.240 nan 0.000 0.518 81 P HA 0.083 nan 4.420 nan 0.000 0.223 81 P C 0.204 177.497 177.300 -0.012 0.000 1.151 81 P CA 0.460 63.553 63.100 -0.012 0.000 0.787 81 P CB 0.279 31.972 31.700 -0.012 0.000 0.788 82 V N -0.014 119.892 119.914 -0.013 0.000 3.012 82 V HA 0.338 4.458 4.120 -0.001 0.000 0.307 82 V C -1.360 174.726 176.094 -0.013 0.000 1.166 82 V CA -1.072 61.220 62.300 -0.012 0.000 0.974 82 V CB 2.244 34.060 31.823 -0.012 0.000 1.040 82 V HN -0.167 nan 8.190 nan 0.000 0.428 83 N N 4.742 123.435 118.700 -0.012 0.000 2.497 83 N HA 0.501 5.241 4.740 -0.001 0.000 0.268 83 N C -0.774 174.729 175.510 -0.012 0.000 1.171 83 N CA 0.310 53.353 53.050 -0.012 0.000 0.948 83 N CB 1.006 39.486 38.487 -0.012 0.000 1.069 83 N HN 0.594 nan 8.380 nan 0.000 0.460 84 I N 2.683 123.246 120.570 -0.012 0.000 2.533 84 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 84 I C -0.497 175.614 176.117 -0.010 0.000 1.056 84 I CA -0.727 60.566 61.300 -0.013 0.000 1.057 84 I CB 1.971 39.962 38.000 -0.016 0.000 1.240 84 I HN 0.155 nan 8.210 nan 0.000 0.423 85 I N 5.242 125.805 120.570 -0.011 0.000 2.307 85 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 85 I C 0.841 176.951 176.117 -0.013 0.000 1.021 85 I CA -0.014 61.280 61.300 -0.011 0.000 1.224 85 I CB 0.586 38.579 38.000 -0.012 0.000 1.376 85 I HN 0.617 nan 8.210 nan 0.000 0.470 86 G N 5.634 114.429 108.800 -0.010 0.000 2.557 86 G HA2 0.348 4.307 3.960 -0.001 0.000 0.292 86 G HA3 0.348 4.307 3.960 -0.001 0.000 0.292 86 G C 0.914 175.807 174.900 -0.012 0.000 1.237 86 G CA -0.521 44.573 45.100 -0.011 0.000 0.978 86 G HN 0.588 nan 8.290 nan 0.000 0.498 87 R N 0.066 120.559 120.500 -0.012 0.000 2.127 87 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 87 R C 2.378 178.672 176.300 -0.009 0.000 1.134 87 R CA 1.344 57.437 56.100 -0.012 0.000 0.975 87 R CB -0.264 30.030 30.300 -0.010 0.000 0.865 87 R HN 0.749 nan 8.270 nan 0.000 0.447 88 N N 1.146 119.844 118.700 -0.003 0.000 2.192 88 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 88 N C 1.559 177.068 175.510 -0.001 0.000 1.013 88 N CA 1.426 54.477 53.050 0.003 0.000 0.863 88 N CB -0.008 38.486 38.487 0.011 0.000 0.990 88 N HN 0.212 nan 8.380 nan 0.000 0.430 89 L N 0.450 121.669 121.223 -0.006 0.000 2.425 89 L HA 0.290 4.630 4.340 -0.001 0.000 0.215 89 L C 2.411 179.262 176.870 -0.031 0.000 1.065 89 L CA 0.282 55.114 54.840 -0.013 0.000 0.842 89 L CB -0.213 41.841 42.059 -0.009 0.000 1.033 89 L HN 0.044 nan 8.230 nan 0.000 0.474 90 L N -0.488 120.716 121.223 -0.032 0.000 2.079 90 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 90 L C 2.503 179.340 176.870 -0.054 0.000 1.081 90 L CA 1.920 56.732 54.840 -0.047 0.000 0.752 90 L CB -1.291 40.747 42.059 -0.035 0.000 0.896 90 L HN 0.474 nan 8.230 nan 0.000 0.433 91 T N -3.588 110.944 114.554 -0.036 0.000 2.746 91 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 91 T C 1.851 176.527 174.700 -0.040 0.000 1.039 91 T CA 0.794 62.875 62.100 -0.031 0.000 1.142 91 T CB -0.266 68.592 68.868 -0.016 0.000 0.866 91 T HN 0.226 nan 8.240 nan 0.000 0.444 92 Q N 1.576 121.352 119.800 -0.039 0.000 2.181 92 Q HA 0.014 4.354 4.340 -0.001 0.000 0.205 92 Q C 2.401 178.357 176.000 -0.074 0.000 0.980 92 Q CA 1.341 57.123 55.803 -0.034 0.000 0.862 92 Q CB -0.596 28.132 28.738 -0.016 0.000 0.905 92 Q HN 0.920 nan 8.270 nan 0.000 0.429 93 I N -4.141 116.333 120.570 -0.160 0.000 3.875 93 I HA 0.370 4.540 4.170 -0.001 0.000 0.329 93 I C 0.793 176.723 176.117 -0.311 0.000 1.295 93 I CA 0.487 61.548 61.300 -0.398 0.000 1.129 93 I CB -0.229 37.425 38.000 -0.578 0.000 1.008 93 I HN 0.118 nan 8.210 nan 0.000 0.413 94 G N 2.300 111.019 108.800 -0.135 0.000 2.176 94 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.252 94 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.252 94 G C 0.056 174.918 174.900 -0.064 0.000 1.024 94 G CA 0.472 45.529 45.100 -0.071 0.000 0.755 94 G HN 0.577 nan 8.290 nan 0.000 0.507 95 M N 1.744 121.298 119.600 -0.076 0.000 2.185 95 M HA 0.555 5.034 4.480 -0.001 0.000 0.357 95 M C 0.818 177.103 176.300 -0.026 0.000 1.260 95 M CA 0.622 55.892 55.300 -0.051 0.000 1.124 95 M CB 0.751 33.315 32.600 -0.059 0.000 1.600 95 M HN 0.553 nan 8.290 nan 0.000 0.467 96 T N 2.269 116.816 114.554 -0.011 0.000 2.883 96 T HA 0.593 4.943 4.350 -0.001 0.000 0.296 96 T C -1.078 173.633 174.700 0.017 0.000 1.117 96 T CA -1.105 60.998 62.100 0.005 0.000 1.006 96 T CB 1.270 70.144 68.868 0.011 0.000 1.191 96 T HN 0.468 nan 8.240 nan 0.000 0.508 97 L N 2.510 123.755 121.223 0.036 0.000 2.292 97 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 97 L C -0.213 176.734 176.870 0.129 0.000 1.065 97 L CA -0.354 54.522 54.840 0.060 0.000 0.806 97 L CB 0.728 42.815 42.059 0.047 0.000 1.175 97 L HN 0.731 nan 8.230 nan 0.000 0.431 98 N N 4.273 123.062 118.700 0.148 0.000 2.235 98 N HA 0.657 5.397 4.740 -0.001 0.000 0.293 98 N C -1.160 174.517 175.510 0.280 0.000 1.083 98 N CA -0.227 52.923 53.050 0.166 0.000 0.801 98 N CB 2.829 41.345 38.487 0.050 0.000 1.559 98 N HN 0.407 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574