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 2r38_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.561 120.372 119.800 0.018 0.000 2.333 2 Q HA 0.700 5.040 4.340 0.000 0.000 0.265 2 Q C -1.158 174.857 176.000 0.026 0.000 0.989 2 Q CA -0.579 55.237 55.803 0.020 0.000 0.842 2 Q CB 0.927 29.682 28.738 0.030 0.000 1.262 2 Q HN 0.372 nan 8.270 nan 0.000 0.451 3 I N 4.141 124.722 120.570 0.018 0.000 2.382 3 I HA 0.271 4.441 4.170 0.000 0.000 0.286 3 I C 0.450 176.580 176.117 0.021 0.000 1.002 3 I CA -0.717 60.596 61.300 0.022 0.000 1.135 3 I CB 1.785 39.787 38.000 0.004 0.000 1.288 3 I HN 0.704 nan 8.210 nan 0.000 0.448 4 T N 3.541 118.128 114.554 0.056 0.000 2.754 4 T HA 0.464 4.815 4.350 0.000 0.000 0.286 4 T C 0.448 175.120 174.700 -0.046 0.000 0.997 4 T CA -0.490 61.632 62.100 0.037 0.000 0.982 4 T CB 1.246 70.246 68.868 0.220 0.000 1.027 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.477 120.590 121.223 -0.259 0.000 3.066 5 L HA 0.339 4.679 4.340 0.000 0.000 0.265 5 L C 1.025 177.724 176.870 -0.285 0.000 1.232 5 L CA -0.578 54.111 54.840 -0.252 0.000 1.031 5 L CB -0.155 41.738 42.059 -0.276 0.000 1.379 5 L HN 0.756 nan 8.230 nan 0.000 0.563 6 W N 0.734 122.029 121.300 -0.008 0.000 2.425 6 W HA -0.045 4.612 4.660 -0.004 0.000 0.277 6 W C 1.043 177.557 176.519 -0.009 0.000 1.231 6 W CA 0.294 57.634 57.345 -0.009 0.000 1.248 6 W CB -0.039 29.418 29.460 -0.007 0.000 1.117 6 W HN 0.212 nan 8.180 nan 0.000 0.568 7 Q N -0.430 119.475 119.800 0.175 0.000 2.416 7 Q HA 0.411 4.751 4.340 0.000 0.000 0.279 7 Q C -0.174 175.849 176.000 0.040 0.000 1.101 7 Q CA -1.195 54.666 55.803 0.096 0.000 0.830 7 Q CB 1.476 30.270 28.738 0.093 0.000 1.402 7 Q HN -0.152 nan 8.270 nan 0.000 0.445 8 R N 2.004 122.517 120.500 0.022 0.000 2.585 8 R HA 0.059 4.399 4.340 0.000 0.000 0.275 8 R C -1.950 174.353 176.300 0.005 0.000 1.018 8 R CA -0.985 55.116 56.100 0.003 0.000 1.072 8 R CB -0.089 30.211 30.300 0.001 0.000 0.953 8 R HN 0.344 nan 8.270 nan 0.000 0.419 9 P HA 0.073 nan 4.420 nan 0.000 0.237 9 P C -0.666 176.630 177.300 -0.006 0.000 1.788 9 P CA 0.174 63.271 63.100 -0.005 0.000 1.061 9 P CB 0.035 31.724 31.700 -0.017 0.000 1.967 10 L N 2.686 123.909 121.223 0.001 0.000 2.305 10 L HA 0.439 4.779 4.340 0.000 0.000 0.281 10 L C 0.936 177.807 176.870 0.001 0.000 1.085 10 L CA -0.691 54.149 54.840 -0.001 0.000 0.813 10 L CB 1.364 43.424 42.059 0.002 0.000 1.157 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 V N -0.540 119.373 119.914 -0.001 0.000 3.141 11 V HA 0.636 4.756 4.120 0.000 0.000 0.312 11 V C -0.148 175.947 176.094 0.003 0.000 1.157 11 V CA -0.639 61.662 62.300 0.001 0.000 1.041 11 V CB 2.015 33.836 31.823 -0.004 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.804 118.362 114.554 0.008 0.000 2.799 12 T HA 0.702 5.052 4.350 0.000 0.000 0.286 12 T C -0.009 174.697 174.700 0.010 0.000 0.973 12 T CA 0.015 62.120 62.100 0.008 0.000 1.035 12 T CB 0.670 69.544 68.868 0.010 0.000 0.932 12 T HN 0.928 nan 8.240 nan 0.000 0.469 13 I N -0.194 120.379 120.570 0.005 0.000 2.910 13 I HA 0.798 4.968 4.170 0.000 0.000 0.310 13 I C -0.549 175.570 176.117 0.003 0.000 1.043 13 I CA -1.284 60.020 61.300 0.006 0.000 1.053 13 I CB 2.030 40.031 38.000 0.001 0.000 1.242 13 I HN 0.380 nan 8.210 nan 0.000 0.452 14 K N 4.448 124.851 120.400 0.004 0.000 2.426 14 K HA 0.712 5.032 4.320 0.000 0.000 0.254 14 K C -1.878 174.718 176.600 -0.007 0.000 0.936 14 K CA -0.656 55.630 56.287 -0.002 0.000 0.801 14 K CB 2.247 34.748 32.500 0.002 0.000 1.139 14 K HN 0.841 nan 8.250 nan 0.000 0.424 15 I N 2.451 123.011 120.570 -0.016 0.000 2.752 15 I HA 0.385 4.555 4.170 0.000 0.000 0.295 15 I C 0.312 176.409 176.117 -0.033 0.000 1.219 15 I CA -0.037 61.248 61.300 -0.025 0.000 1.030 15 I CB 1.957 39.938 38.000 -0.033 0.000 1.259 15 I HN 0.871 nan 8.210 nan 0.000 0.423 16 G N 4.608 113.387 108.800 -0.036 0.000 2.321 16 G HA2 -0.136 3.825 3.960 0.000 0.000 0.287 16 G HA3 -0.136 3.825 3.960 0.000 0.000 0.287 16 G C 1.067 175.951 174.900 -0.025 0.000 1.018 16 G CA 0.684 45.762 45.100 -0.037 0.000 0.855 16 G HN 2.130 nan 8.290 nan 0.000 0.507 17 G N -3.601 105.188 108.800 -0.018 0.000 2.184 17 G HA2 0.259 4.219 3.960 0.000 0.000 0.264 17 G HA3 0.259 4.219 3.960 0.000 0.000 0.264 17 G C 0.461 175.354 174.900 -0.013 0.000 0.975 17 G CA 1.759 46.852 45.100 -0.013 0.000 0.642 17 G HN 2.291 nan 8.290 nan 0.000 0.536 18 Q N -0.061 119.729 119.800 -0.016 0.000 2.306 18 Q HA 0.851 5.191 4.340 0.000 0.000 0.265 18 Q C 0.099 176.092 176.000 -0.013 0.000 1.022 18 Q CA -0.599 55.195 55.803 -0.015 0.000 0.853 18 Q CB 1.167 29.893 28.738 -0.020 0.000 1.327 18 Q HN 0.834 nan 8.270 nan 0.000 0.449 19 L N 1.645 122.862 121.223 -0.009 0.000 2.326 19 L HA 0.600 4.940 4.340 0.000 0.000 0.278 19 L C -0.010 176.855 176.870 -0.009 0.000 1.092 19 L CA -0.429 54.407 54.840 -0.006 0.000 0.810 19 L CB 1.187 43.244 42.059 -0.003 0.000 1.153 19 L HN 0.771 nan 8.230 nan 0.000 0.439 20 K N 1.945 122.340 120.400 -0.008 0.000 2.512 20 K HA 0.383 4.703 4.320 0.000 0.000 0.263 20 K C -1.265 175.331 176.600 -0.007 0.000 0.966 20 K CA -0.886 55.395 56.287 -0.010 0.000 0.851 20 K CB 2.686 35.177 32.500 -0.015 0.000 1.395 20 K HN 0.443 nan 8.250 nan 0.000 0.440 21 E N 1.077 121.273 120.200 -0.007 0.000 2.249 21 E HA 0.569 4.919 4.350 0.000 0.000 0.280 21 E C -1.424 175.171 176.600 -0.008 0.000 1.016 21 E CA -0.556 55.840 56.400 -0.005 0.000 0.830 21 E CB 1.219 30.916 29.700 -0.004 0.000 1.081 21 E HN 0.621 nan 8.360 nan 0.000 0.395 22 A N 3.864 126.680 122.820 -0.007 0.000 2.572 22 A HA 0.483 4.803 4.320 0.000 0.000 0.295 22 A C -1.793 175.785 177.584 -0.010 0.000 1.072 22 A CA -0.788 51.243 52.037 -0.010 0.000 0.691 22 A CB 1.350 20.344 19.000 -0.010 0.000 1.291 22 A HN 0.560 nan 8.150 nan 0.000 0.404 23 L N 1.758 122.974 121.223 -0.012 0.000 2.275 23 L HA 0.540 4.880 4.340 0.000 0.000 0.288 23 L C -0.674 176.186 176.870 -0.017 0.000 1.046 23 L CA -0.254 54.578 54.840 -0.014 0.000 0.805 23 L CB 0.626 42.676 42.059 -0.016 0.000 1.193 23 L HN 0.576 nan 8.230 nan 0.000 0.426 24 L N 5.102 126.314 121.223 -0.019 0.000 2.385 24 L HA 0.268 4.608 4.340 0.000 0.000 0.281 24 L C -0.331 176.525 176.870 -0.024 0.000 1.106 24 L CA 0.014 54.840 54.840 -0.022 0.000 0.856 24 L CB 0.220 42.263 42.059 -0.026 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 2.279 122.666 120.400 -0.022 0.000 2.454 25 D HA 0.111 4.751 4.640 0.000 0.000 0.247 25 D C 1.067 177.355 176.300 -0.021 0.000 1.129 25 D CA -0.370 53.616 54.000 -0.023 0.000 0.877 25 D CB 1.596 42.382 40.800 -0.023 0.000 1.082 25 D HN 0.586 nan 8.370 nan 0.000 0.537 26 T N -0.229 114.312 114.554 -0.021 0.000 3.085 26 T HA 0.086 4.436 4.350 0.000 0.000 0.263 26 T C 1.738 176.429 174.700 -0.016 0.000 1.127 26 T CA 0.617 62.708 62.100 -0.016 0.000 1.103 26 T CB 0.207 69.068 68.868 -0.013 0.000 0.921 26 T HN 0.279 nan 8.240 nan 0.000 0.510 27 G N 1.204 109.992 108.800 -0.022 0.000 2.464 27 G HA2 0.378 4.338 3.960 0.000 0.000 0.217 27 G HA3 0.378 4.338 3.960 0.000 0.000 0.217 27 G C 0.691 175.577 174.900 -0.024 0.000 1.138 27 G CA 0.092 45.178 45.100 -0.024 0.000 0.793 27 G HN 0.809 nan 8.290 nan 0.000 0.539 28 A N 0.856 123.663 122.820 -0.022 0.000 2.354 28 A HA 0.431 4.751 4.320 0.000 0.000 0.281 28 A C 0.928 178.506 177.584 -0.009 0.000 1.174 28 A CA -0.274 51.751 52.037 -0.019 0.000 0.828 28 A CB 0.434 19.423 19.000 -0.018 0.000 1.099 28 A HN 0.124 nan 8.150 nan 0.000 0.516 29 D N 1.203 121.600 120.400 -0.005 0.000 2.144 29 D HA -0.068 4.572 4.640 0.000 0.000 0.199 29 D C 0.263 176.569 176.300 0.010 0.000 0.984 29 D CA 1.505 55.508 54.000 0.005 0.000 0.834 29 D CB 0.232 41.039 40.800 0.013 0.000 0.955 29 D HN 0.660 nan 8.370 nan 0.000 0.465 30 D N -0.639 119.767 120.400 0.009 0.000 2.621 30 D HA 0.274 4.914 4.640 0.000 0.000 0.255 30 D C -0.350 175.957 176.300 0.011 0.000 1.122 30 D CA -0.351 53.659 54.000 0.016 0.000 1.096 30 D CB 1.317 42.132 40.800 0.025 0.000 1.282 30 D HN -0.266 nan 8.370 nan 0.000 0.619 31 T N 0.602 115.167 114.554 0.017 0.000 2.770 31 T HA 0.453 4.803 4.350 0.000 0.000 0.283 31 T C -0.350 174.360 174.700 0.016 0.000 0.988 31 T CA -0.526 61.581 62.100 0.013 0.000 0.957 31 T CB 0.952 69.829 68.868 0.016 0.000 0.930 31 T HN 0.062 nan 8.240 nan 0.000 0.443 32 V N 5.617 125.534 119.914 0.005 0.000 2.483 32 V HA 0.533 4.654 4.120 0.000 0.000 0.297 32 V C -0.332 175.757 176.094 -0.008 0.000 1.027 32 V CA -0.879 61.422 62.300 0.002 0.000 0.855 32 V CB 1.304 33.124 31.823 -0.004 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 2.587 123.804 121.223 -0.010 0.000 2.322 33 L HA 0.608 4.948 4.340 0.000 0.000 0.269 33 L C 0.492 177.345 176.870 -0.028 0.000 1.012 33 L CA -0.879 53.948 54.840 -0.022 0.000 0.815 33 L CB 1.744 43.786 42.059 -0.030 0.000 1.295 33 L HN 0.565 nan 8.230 nan 0.000 0.438 34 E N 0.527 120.709 120.200 -0.031 0.000 2.458 34 E HA -0.063 4.288 4.350 0.000 0.000 0.264 34 E C -0.363 176.210 176.600 -0.045 0.000 1.097 34 E CA -0.109 56.270 56.400 -0.034 0.000 0.973 34 E CB 0.378 30.060 29.700 -0.030 0.000 0.963 34 E HN 0.345 nan 8.360 nan 0.000 0.451 35 E N 2.465 122.636 120.200 -0.047 0.000 2.765 35 E HA -0.090 4.260 4.350 0.000 0.000 0.256 35 E C -0.615 175.949 176.600 -0.061 0.000 0.935 35 E CA 1.017 57.382 56.400 -0.057 0.000 0.954 35 E CB 0.008 29.678 29.700 -0.049 0.000 0.908 35 E HN 0.452 nan 8.360 nan 0.000 0.500 36 M N 1.384 120.935 119.600 -0.080 0.000 2.895 36 M HA 0.363 4.843 4.480 0.000 0.000 0.271 36 M C -1.073 175.154 176.300 -0.122 0.000 1.174 36 M CA -0.940 54.306 55.300 -0.090 0.000 0.816 36 M CB 1.513 34.056 32.600 -0.095 0.000 1.647 36 M HN 0.236 nan 8.290 nan 0.000 0.506 37 S N 1.186 116.818 115.700 -0.113 0.000 2.499 37 S HA 0.801 5.271 4.470 0.000 0.000 0.279 37 S C -1.042 173.433 174.600 -0.207 0.000 1.219 37 S CA -0.572 57.553 58.200 -0.125 0.000 1.062 37 S CB 0.382 63.545 63.200 -0.061 0.000 0.978 37 S HN 0.620 nan 8.310 nan 0.000 0.489 38 L N 4.942 125.963 121.223 -0.335 0.000 2.350 38 L HA 0.633 4.973 4.340 0.000 0.000 0.260 38 L C -2.052 174.700 176.870 -0.196 0.000 1.015 38 L CA -2.242 52.343 54.840 -0.424 0.000 0.821 38 L CB 2.393 43.873 42.059 -0.963 0.000 1.370 38 L HN 0.562 nan 8.230 nan 0.000 0.416 39 P HA 0.419 nan 4.420 nan 0.000 0.276 39 P C -0.014 177.403 177.300 0.195 0.000 1.244 39 P CA 0.231 63.368 63.100 0.062 0.000 0.801 39 P CB 1.371 33.095 31.700 0.039 0.000 1.006 40 G N 1.285 110.199 108.800 0.190 0.000 2.660 40 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 40 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 40 G C -0.831 174.216 174.900 0.246 0.000 1.345 40 G CA -0.763 44.455 45.100 0.196 0.000 0.877 40 G HN 0.732 nan 8.290 nan 0.000 0.549 41 R N -0.021 120.567 120.500 0.148 0.000 2.536 41 R HA 0.585 4.925 4.340 0.000 0.000 0.279 41 R C 0.404 176.706 176.300 0.003 0.000 1.001 41 R CA -0.232 55.895 56.100 0.045 0.000 1.027 41 R CB 1.054 31.319 30.300 -0.060 0.000 1.096 41 R HN 0.712 nan 8.270 nan 0.000 0.502 42 W N -0.335 120.793 121.300 -0.286 0.000 2.762 42 W HA 0.754 5.414 4.660 0.001 0.000 0.355 42 W C -0.964 175.396 176.519 -0.264 0.000 1.124 42 W CA -0.977 56.057 57.345 -0.517 0.000 1.141 42 W CB 0.314 29.189 29.460 -0.976 0.000 1.432 42 W HN 0.474 nan 8.180 nan 0.000 0.586 43 K N 1.728 122.146 120.400 0.030 0.000 2.395 43 K HA 0.679 5.000 4.320 0.000 0.000 0.247 43 K C -2.972 173.747 176.600 0.197 0.000 0.973 43 K CA -1.713 54.554 56.287 -0.035 0.000 0.828 43 K CB 1.037 33.516 32.500 -0.036 0.000 1.272 43 K HN 0.434 nan 8.250 nan 0.000 0.439 44 P HA 0.413 nan 4.420 nan 0.000 0.279 44 P C -1.229 176.147 177.300 0.126 0.000 1.239 44 P CA -0.178 63.044 63.100 0.203 0.000 0.789 44 P CB 1.142 32.907 31.700 0.108 0.000 0.933 45 K N 2.571 123.049 120.400 0.129 0.000 2.523 45 K HA 0.511 4.831 4.320 0.000 0.000 0.257 45 K C -0.902 175.760 176.600 0.102 0.000 0.932 45 K CA -0.614 55.731 56.287 0.096 0.000 0.812 45 K CB 1.412 33.964 32.500 0.087 0.000 1.326 45 K HN 0.285 nan 8.250 nan 0.000 0.433 46 M N 5.864 125.532 119.600 0.113 0.000 2.205 46 M HA 0.429 4.909 4.480 0.000 0.000 0.344 46 M C -0.317 176.124 176.300 0.236 0.000 1.085 46 M CA -0.683 54.719 55.300 0.170 0.000 1.001 46 M CB 0.646 33.341 32.600 0.159 0.000 1.626 46 M HN 0.620 nan 8.290 nan 0.000 0.442 47 I N -0.521 120.173 120.570 0.207 0.000 2.646 47 I HA 0.937 5.107 4.170 0.000 0.000 0.299 47 I C 0.071 176.128 176.117 -0.100 0.000 1.036 47 I CA -0.949 60.415 61.300 0.107 0.000 1.074 47 I CB 2.268 40.281 38.000 0.022 0.000 1.258 47 I HN 0.657 nan 8.210 nan 0.000 0.430 48 G N 2.903 111.418 108.800 -0.475 0.000 2.384 48 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 48 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 48 G C -0.289 174.288 174.900 -0.538 0.000 1.160 48 G CA -0.536 43.856 45.100 -1.179 0.000 0.936 48 G HN 1.049 nan 8.290 nan 0.000 0.455 49 G N 0.985 109.547 108.800 -0.395 0.000 2.887 49 G HA2 0.422 4.382 3.960 0.000 0.000 0.277 49 G HA3 0.422 4.382 3.960 0.000 0.000 0.277 49 G C 1.009 175.799 174.900 -0.184 0.000 1.346 49 G CA -0.776 44.192 45.100 -0.220 0.000 1.058 49 G HN 0.577 nan 8.290 nan 0.000 0.535 50 I N -0.289 120.213 120.570 -0.114 0.000 2.264 50 I HA -0.077 4.093 4.170 0.000 0.000 0.248 50 I C 2.235 178.312 176.117 -0.067 0.000 1.111 50 I CA 1.806 63.058 61.300 -0.081 0.000 1.382 50 I CB 0.076 38.043 38.000 -0.055 0.000 1.060 50 I HN 0.494 nan 8.210 nan 0.000 0.418 51 G N -0.188 108.575 108.800 -0.061 0.000 3.088 51 G HA2 0.481 4.441 3.960 0.000 0.000 0.217 51 G HA3 0.481 4.441 3.960 0.000 0.000 0.217 51 G C 0.417 175.302 174.900 -0.025 0.000 1.159 51 G CA 0.483 45.562 45.100 -0.034 0.000 0.760 51 G HN 0.676 nan 8.290 nan 0.000 0.550 52 G N -1.041 107.720 108.800 -0.065 0.000 2.369 52 G HA2 0.259 4.220 3.960 0.000 0.000 0.295 52 G HA3 0.259 4.220 3.960 0.000 0.000 0.295 52 G C -1.371 173.470 174.900 -0.098 0.000 1.298 52 G CA -1.217 43.876 45.100 -0.012 0.000 0.940 52 G HN 0.057 nan 8.290 nan 0.000 0.536 53 F N 0.636 120.589 119.950 0.004 0.000 2.385 53 F HA 0.776 5.303 4.527 0.001 0.000 0.336 53 F C 1.158 176.961 175.800 0.006 0.000 1.100 53 F CA -0.120 57.884 58.000 0.005 0.000 1.116 53 F CB 1.600 40.604 39.000 0.007 0.000 1.166 53 F HN 0.599 nan 8.300 nan 0.000 0.511 54 I N -1.265 119.407 120.570 0.170 0.000 2.969 54 I HA 0.796 4.966 4.170 0.000 0.000 0.307 54 I C -0.789 175.394 176.117 0.109 0.000 1.149 54 I CA -1.290 60.075 61.300 0.108 0.000 1.008 54 I CB 1.613 39.642 38.000 0.049 0.000 1.232 54 I HN 0.470 nan 8.210 nan 0.000 0.435 55 K N 3.457 123.906 120.400 0.083 0.000 2.276 55 K HA 0.730 5.051 4.320 0.000 0.000 0.283 55 K C -0.441 176.186 176.600 0.044 0.000 1.044 55 K CA 0.050 56.384 56.287 0.078 0.000 0.944 55 K CB 0.789 33.338 32.500 0.082 0.000 1.012 55 K HN 1.022 nan 8.250 nan 0.000 0.472 56 V N -1.472 118.467 119.914 0.043 0.000 3.164 56 V HA 0.714 4.835 4.120 0.000 0.000 0.313 56 V C -0.410 175.662 176.094 -0.036 0.000 1.188 56 V CA -1.500 60.793 62.300 -0.012 0.000 1.058 56 V CB 1.930 33.753 31.823 0.001 0.000 1.110 56 V HN 0.834 nan 8.190 nan 0.000 0.453 57 R N 1.182 121.586 120.500 -0.160 0.000 2.312 57 R HA 0.509 4.849 4.340 0.000 0.000 0.311 57 R C -0.745 175.528 176.300 -0.046 0.000 1.004 57 R CA -0.410 55.526 56.100 -0.272 0.000 0.902 57 R CB 1.627 31.394 30.300 -0.888 0.000 1.073 57 R HN 0.872 nan 8.270 nan 0.000 0.457 58 Q N 3.256 123.078 119.800 0.036 0.000 2.325 58 Q HA 0.249 4.589 4.340 0.000 0.000 0.262 58 Q C -1.534 174.432 176.000 -0.057 0.000 0.968 58 Q CA -0.575 55.259 55.803 0.052 0.000 0.877 58 Q CB 0.874 29.659 28.738 0.078 0.000 1.253 58 Q HN 0.512 nan 8.270 nan 0.000 0.448 59 Y N 2.172 122.540 120.300 0.113 0.000 2.352 59 Y HA 0.347 4.897 4.550 0.000 0.000 0.339 59 Y C -0.225 175.718 175.900 0.071 0.000 0.992 59 Y CA -0.840 57.324 58.100 0.107 0.000 1.100 59 Y CB 1.500 40.008 38.460 0.080 0.000 1.192 59 Y HN 0.574 nan 8.280 nan 0.000 0.458 60 D N 1.841 122.355 120.400 0.191 0.000 2.268 60 D HA 0.196 4.836 4.640 0.000 0.000 0.249 60 D C -0.353 176.013 176.300 0.110 0.000 1.008 60 D CA -0.444 53.629 54.000 0.121 0.000 0.939 60 D CB 1.193 42.040 40.800 0.079 0.000 1.170 60 D HN 0.573 nan 8.370 nan 0.000 0.468 61 Q N -0.103 119.743 119.800 0.077 0.000 2.435 61 Q HA -0.173 4.168 4.340 0.000 0.000 0.312 61 Q C -0.490 175.546 176.000 0.059 0.000 1.333 61 Q CA 0.401 56.240 55.803 0.059 0.000 0.883 61 Q CB -0.834 27.935 28.738 0.051 0.000 1.170 61 Q HN 0.360 nan 8.270 nan 0.000 0.443 62 I N 1.276 121.882 120.570 0.061 0.000 2.365 62 I HA 0.202 4.372 4.170 0.000 0.000 0.291 62 I C 0.546 176.678 176.117 0.025 0.000 1.004 62 I CA -0.670 60.655 61.300 0.041 0.000 1.311 62 I CB 1.024 39.046 38.000 0.036 0.000 1.401 62 I HN 0.125 nan 8.210 nan 0.000 0.491 63 L N 7.440 128.672 121.223 0.015 0.000 2.380 63 L HA 0.412 4.752 4.340 0.000 0.000 0.273 63 L C 0.022 176.896 176.870 0.006 0.000 1.138 63 L CA 0.435 55.282 54.840 0.012 0.000 0.832 63 L CB 0.524 42.588 42.059 0.009 0.000 1.124 63 L HN 0.457 nan 8.230 nan 0.000 0.454 64 I N 1.584 122.160 120.570 0.012 0.000 2.722 64 I HA 0.348 4.519 4.170 0.000 0.000 0.292 64 I C -1.120 175.009 176.117 0.021 0.000 1.267 64 I CA -0.388 60.918 61.300 0.010 0.000 1.036 64 I CB 1.848 39.852 38.000 0.007 0.000 1.281 64 I HN 0.605 nan 8.210 nan 0.000 0.423 65 E N 6.584 126.796 120.200 0.021 0.000 2.191 65 E HA 0.608 4.958 4.350 0.000 0.000 0.278 65 E C -1.423 175.201 176.600 0.040 0.000 0.972 65 E CA -0.796 55.626 56.400 0.037 0.000 0.804 65 E CB 1.883 31.601 29.700 0.030 0.000 1.110 65 E HN 0.491 nan 8.360 nan 0.000 0.394 66 I N 3.277 123.884 120.570 0.061 0.000 2.439 66 I HA 0.167 4.337 4.170 0.000 0.000 0.283 66 I C -0.344 175.811 176.117 0.064 0.000 1.023 66 I CA -0.566 60.757 61.300 0.038 0.000 1.100 66 I CB 1.346 39.351 38.000 0.008 0.000 1.238 66 I HN 0.700 nan 8.210 nan 0.000 0.445 67 C N 5.121 124.453 119.300 0.053 0.000 4.235 67 C HA -0.142 4.318 4.460 0.000 0.000 0.301 67 C C 1.708 176.801 174.990 0.171 0.000 1.409 67 C CA 0.654 59.721 59.018 0.082 0.000 2.024 67 C CB -2.597 25.173 27.740 0.050 0.000 1.286 67 C HN 1.360 nan 8.230 nan 0.000 0.746 68 G N -1.395 107.478 108.800 0.121 0.000 2.234 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 68 G C -0.237 174.714 174.900 0.086 0.000 0.987 68 G CA 0.726 45.881 45.100 0.092 0.000 0.625 68 G HN 0.862 nan 8.290 nan 0.000 0.532 69 H N 1.323 120.395 119.070 0.002 0.000 2.668 69 H HA 0.531 5.087 4.556 0.001 0.000 0.303 69 H C 0.644 175.973 175.328 0.003 0.000 1.074 69 H CA 0.012 56.062 56.048 0.003 0.000 1.406 69 H CB 0.778 30.542 29.762 0.003 0.000 1.442 69 H HN 0.268 nan 8.280 nan 0.000 0.482 70 K N 2.264 122.704 120.400 0.066 0.000 2.322 70 K HA 0.598 4.918 4.320 0.000 0.000 0.283 70 K C -0.303 176.330 176.600 0.055 0.000 1.042 70 K CA -0.377 55.938 56.287 0.046 0.000 0.958 70 K CB 1.074 33.583 32.500 0.015 0.000 0.984 70 K HN 0.664 nan 8.250 nan 0.000 0.473 71 A N 3.311 126.158 122.820 0.045 0.000 2.532 71 A HA 0.823 5.143 4.320 0.000 0.000 0.290 71 A C -1.107 176.495 177.584 0.029 0.000 1.143 71 A CA -0.886 51.174 52.037 0.038 0.000 0.728 71 A CB 1.100 20.123 19.000 0.038 0.000 1.317 71 A HN 0.679 nan 8.150 nan 0.000 0.414 72 I N 0.365 120.952 120.570 0.028 0.000 2.590 72 I HA 0.594 4.765 4.170 0.000 0.000 0.283 72 I C 0.165 176.301 176.117 0.032 0.000 1.154 72 I CA -0.105 61.212 61.300 0.028 0.000 1.067 72 I CB 1.761 39.776 38.000 0.026 0.000 1.243 72 I HN 1.045 nan 8.210 nan 0.000 0.451 73 G N 3.011 111.833 108.800 0.037 0.000 2.494 73 G HA2 0.423 4.383 3.960 0.000 0.000 0.308 73 G HA3 0.423 4.383 3.960 0.000 0.000 0.308 73 G C -1.295 173.638 174.900 0.055 0.000 1.263 73 G CA -0.444 44.681 45.100 0.042 0.000 0.840 73 G HN 0.240 nan 8.290 nan 0.000 0.479 74 T N 0.496 115.084 114.554 0.057 0.000 2.832 74 T HA 0.510 4.860 4.350 0.000 0.000 0.296 74 T C -0.245 174.501 174.700 0.076 0.000 0.968 74 T CA 0.065 62.211 62.100 0.077 0.000 1.107 74 T CB 1.181 70.089 68.868 0.067 0.000 0.916 74 T HN 0.493 nan 8.240 nan 0.000 0.517 75 V N 5.512 125.491 119.914 0.108 0.000 2.487 75 V HA 0.448 4.569 4.120 0.000 0.000 0.298 75 V C -0.148 176.035 176.094 0.148 0.000 1.028 75 V CA -0.890 61.467 62.300 0.095 0.000 0.860 75 V CB 1.570 33.427 31.823 0.056 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.427 76 L N 4.896 126.178 121.223 0.098 0.000 2.322 76 L HA 0.727 5.067 4.340 0.000 0.000 0.279 76 L C -0.649 176.260 176.870 0.065 0.000 1.036 76 L CA -0.858 54.039 54.840 0.096 0.000 0.807 76 L CB 1.835 43.927 42.059 0.056 0.000 1.226 76 L HN 0.317 nan 8.230 nan 0.000 0.433 77 V N 1.455 121.404 119.914 0.058 0.000 2.487 77 V HA 0.930 5.050 4.120 0.000 0.000 0.298 77 V C 0.274 176.340 176.094 -0.046 0.000 1.028 77 V CA -0.234 62.067 62.300 0.003 0.000 0.860 77 V CB 1.367 33.200 31.823 0.016 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.427 78 G N 5.209 113.983 108.800 -0.043 0.000 2.342 78 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 78 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 78 G C -3.278 171.601 174.900 -0.035 0.000 1.313 78 G CA -0.627 44.445 45.100 -0.047 0.000 0.830 78 G HN 0.395 nan 8.290 nan 0.000 0.506 79 P HA 0.237 nan 4.420 nan 0.000 0.231 79 P C 0.052 177.339 177.300 -0.022 0.000 1.811 79 P CA 0.186 63.271 63.100 -0.024 0.000 1.051 79 P CB 0.250 31.939 31.700 -0.020 0.000 1.951 80 T N 2.484 117.024 114.554 -0.023 0.000 2.882 80 T HA 0.305 4.655 4.350 0.000 0.000 0.287 80 T C -0.912 173.775 174.700 -0.022 0.000 0.992 80 T CA -1.986 60.100 62.100 -0.023 0.000 1.076 80 T CB 0.574 69.428 68.868 -0.022 0.000 0.961 80 T HN 0.086 nan 8.240 nan 0.000 0.490 81 P HA 0.072 nan 4.420 nan 0.000 0.220 81 P C 0.251 177.540 177.300 -0.018 0.000 1.148 81 P CA 0.601 63.689 63.100 -0.020 0.000 0.803 81 P CB 0.227 31.915 31.700 -0.022 0.000 0.782 82 V N -0.593 119.310 119.914 -0.019 0.000 3.147 82 V HA 0.283 4.404 4.120 0.000 0.000 0.299 82 V C -1.443 174.640 176.094 -0.018 0.000 1.302 82 V CA -1.118 61.172 62.300 -0.017 0.000 1.015 82 V CB 2.124 33.937 31.823 -0.016 0.000 1.086 82 V HN -0.174 nan 8.190 nan 0.000 0.437 83 N N 2.883 121.573 118.700 -0.017 0.000 2.411 83 N HA 0.225 4.965 4.740 0.000 0.000 0.265 83 N C -0.365 175.136 175.510 -0.015 0.000 1.266 83 N CA 0.590 53.630 53.050 -0.016 0.000 0.889 83 N CB 1.033 39.510 38.487 -0.016 0.000 1.069 83 N HN 0.884 nan 8.380 nan 0.000 0.476 84 V N 0.482 120.388 119.914 -0.015 0.000 2.604 84 V HA 0.548 4.668 4.120 0.000 0.000 0.305 84 V C -0.246 175.842 176.094 -0.011 0.000 1.043 84 V CA -1.016 61.276 62.300 -0.014 0.000 0.888 84 V CB 2.005 33.817 31.823 -0.017 0.000 0.995 84 V HN 0.256 nan 8.190 nan 0.000 0.429 85 I N 4.880 125.443 120.570 -0.012 0.000 2.306 85 I HA 0.630 4.800 4.170 0.000 0.000 0.288 85 I C 0.971 177.082 176.117 -0.010 0.000 1.036 85 I CA 0.188 61.483 61.300 -0.009 0.000 1.221 85 I CB 0.471 38.464 38.000 -0.012 0.000 1.385 85 I HN 0.942 nan 8.210 nan 0.000 0.472 86 G N 5.544 114.340 108.800 -0.006 0.000 2.557 86 G HA2 0.397 4.357 3.960 0.000 0.000 0.302 86 G HA3 0.397 4.357 3.960 0.000 0.000 0.302 86 G C 0.826 175.724 174.900 -0.003 0.000 1.311 86 G CA -0.548 44.549 45.100 -0.005 0.000 1.030 86 G HN 0.552 nan 8.290 nan 0.000 0.509 87 R N 0.085 120.584 120.500 -0.001 0.000 2.152 87 R HA -0.123 4.217 4.340 0.000 0.000 0.232 87 R C 2.407 178.710 176.300 0.004 0.000 1.117 87 R CA 1.373 57.473 56.100 0.000 0.000 0.981 87 R CB -0.139 30.162 30.300 0.002 0.000 0.870 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.287 119.993 118.700 0.009 0.000 2.166 88 N HA -0.193 4.547 4.740 0.000 0.000 0.186 88 N C 1.613 177.130 175.510 0.013 0.000 1.019 88 N CA 1.498 54.556 53.050 0.014 0.000 0.856 88 N CB -0.345 38.154 38.487 0.020 0.000 0.993 88 N HN 0.280 nan 8.380 nan 0.000 0.426 89 L N -0.056 121.173 121.223 0.010 0.000 2.298 89 L HA 0.186 4.526 4.340 0.000 0.000 0.209 89 L C 2.526 179.395 176.870 -0.001 0.000 1.084 89 L CA 0.062 54.907 54.840 0.009 0.000 0.816 89 L CB -0.238 41.827 42.059 0.009 0.000 0.967 89 L HN 0.002 nan 8.230 nan 0.000 0.460 90 L N 0.189 121.407 121.223 -0.008 0.000 2.042 90 L HA -0.207 4.133 4.340 0.000 0.000 0.210 90 L C 2.880 179.742 176.870 -0.014 0.000 1.076 90 L CA 2.029 56.858 54.840 -0.019 0.000 0.749 90 L CB -1.093 40.955 42.059 -0.019 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 T N -3.533 111.019 114.554 -0.004 0.000 2.821 91 T HA -0.239 4.111 4.350 0.000 0.000 0.267 91 T C 1.818 176.521 174.700 0.005 0.000 1.046 91 T CA 1.002 63.102 62.100 0.000 0.000 1.139 91 T CB -0.270 68.601 68.868 0.004 0.000 0.871 91 T HN 0.329 nan 8.240 nan 0.000 0.454 92 Q N 0.785 120.591 119.800 0.010 0.000 2.124 92 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 92 Q C 2.339 178.356 176.000 0.029 0.000 0.977 92 Q CA 1.638 57.453 55.803 0.020 0.000 0.850 92 Q CB -0.331 28.421 28.738 0.023 0.000 0.901 92 Q HN 0.884 nan 8.270 nan 0.000 0.429 93 I N -4.459 116.120 120.570 0.015 0.000 3.793 93 I HA 0.321 4.491 4.170 0.000 0.000 0.315 93 I C 0.822 176.940 176.117 0.002 0.000 1.275 93 I CA 0.661 61.975 61.300 0.022 0.000 1.214 93 I CB 0.150 38.122 38.000 -0.047 0.000 1.018 93 I HN 0.158 nan 8.210 nan 0.000 0.439 94 G N 1.386 110.186 108.800 -0.000 0.000 2.142 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 94 G C 0.150 175.037 174.900 -0.021 0.000 1.015 94 G CA -0.003 45.097 45.100 -0.001 0.000 0.716 94 G HN 0.568 nan 8.290 nan 0.000 0.508 95 C N 2.130 121.409 119.300 -0.034 0.000 2.514 95 C HA 0.834 5.295 4.460 0.000 0.000 0.392 95 C C 1.176 176.152 174.990 -0.023 0.000 1.294 95 C CA 0.814 59.808 59.018 -0.040 0.000 1.957 95 C CB -0.253 27.456 27.740 -0.052 0.000 2.541 95 C HN 1.008 nan 8.230 nan 0.000 0.569 96 T N 4.436 118.978 114.554 -0.019 0.000 2.907 96 T HA 0.621 4.972 4.350 0.000 0.000 0.290 96 T C -0.784 173.913 174.700 -0.004 0.000 1.066 96 T CA -0.828 61.264 62.100 -0.013 0.000 1.012 96 T CB 1.000 69.857 68.868 -0.018 0.000 1.184 96 T HN 0.598 nan 8.240 nan 0.000 0.522 97 L N 1.659 122.888 121.223 0.009 0.000 2.307 97 L HA 0.565 4.905 4.340 0.000 0.000 0.282 97 L C -0.421 176.468 176.870 0.032 0.000 1.051 97 L CA -0.767 54.098 54.840 0.042 0.000 0.804 97 L CB 0.976 43.084 42.059 0.081 0.000 1.197 97 L HN 0.728 nan 8.230 nan 0.000 0.431 98 N N 3.023 121.761 118.700 0.063 0.000 2.310 98 N HA 0.731 5.471 4.740 0.000 0.000 0.292 98 N C -1.206 174.375 175.510 0.117 0.000 1.049 98 N CA -0.491 52.557 53.050 -0.003 0.000 0.849 98 N CB 2.042 40.525 38.487 -0.007 0.000 1.532 98 N HN 0.415 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 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574