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 3ggx_1_G DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 1.585 121.397 119.800 0.020 0.000 2.462 2 Q HA 0.556 4.896 4.340 0.000 0.000 0.247 2 Q C -1.056 174.964 176.000 0.034 0.000 1.044 2 Q CA -0.510 55.308 55.803 0.026 0.000 0.803 2 Q CB 0.366 29.124 28.738 0.033 0.000 1.190 2 Q HN 0.397 nan 8.270 nan 0.000 0.507 3 I N 4.315 124.901 120.570 0.026 0.000 2.337 3 I HA 0.144 4.314 4.170 0.000 0.000 0.291 3 I C 0.984 177.127 176.117 0.045 0.000 1.046 3 I CA -0.258 61.063 61.300 0.035 0.000 1.324 3 I CB 1.229 39.240 38.000 0.017 0.000 1.409 3 I HN 0.702 nan 8.210 nan 0.000 0.494 4 T N 4.053 118.658 114.554 0.085 0.000 2.689 4 T HA 0.372 4.722 4.350 0.000 0.000 0.308 4 T C 0.428 175.153 174.700 0.041 0.000 1.021 4 T CA -0.335 61.830 62.100 0.107 0.000 0.973 4 T CB 0.826 69.869 68.868 0.291 0.000 1.113 4 T HN 0.499 nan 8.240 nan 0.000 0.522 5 L N -0.700 120.469 121.223 -0.090 0.000 3.366 5 L HA 0.342 4.682 4.340 0.000 0.000 0.304 5 L C 0.772 177.496 176.870 -0.244 0.000 1.292 5 L CA -0.546 54.193 54.840 -0.168 0.000 1.012 5 L CB 0.055 41.976 42.059 -0.230 0.000 1.414 5 L HN 0.734 nan 8.230 nan 0.000 0.603 6 W N 0.687 121.980 121.300 -0.012 0.000 2.436 6 W HA -0.004 4.656 4.660 -0.000 0.000 0.284 6 W C 0.955 177.467 176.519 -0.012 0.000 1.225 6 W CA 0.302 57.640 57.345 -0.012 0.000 1.271 6 W CB 0.085 29.539 29.460 -0.009 0.000 1.114 6 W HN 0.174 nan 8.180 nan 0.000 0.559 7 Q N -0.557 119.352 119.800 0.181 0.000 2.416 7 Q HA 0.390 4.730 4.340 0.000 0.000 0.279 7 Q C -0.213 175.816 176.000 0.048 0.000 1.101 7 Q CA -1.005 54.858 55.803 0.101 0.000 0.830 7 Q CB 1.253 30.051 28.738 0.100 0.000 1.402 7 Q HN -0.149 nan 8.270 nan 0.000 0.445 8 R N 2.114 122.629 120.500 0.026 0.000 2.538 8 R HA 0.064 4.404 4.340 0.000 0.000 0.282 8 R C -1.848 174.456 176.300 0.007 0.000 1.009 8 R CA -1.016 55.088 56.100 0.006 0.000 1.063 8 R CB -0.154 30.147 30.300 0.002 0.000 0.945 8 R HN 0.422 nan 8.270 nan 0.000 0.414 9 P HA 0.000 nan 4.420 nan 0.000 0.237 9 P C -0.462 176.837 177.300 -0.002 0.000 1.701 9 P CA 0.334 63.433 63.100 -0.002 0.000 0.955 9 P CB -0.029 31.663 31.700 -0.013 0.000 1.937 10 L N 1.413 122.638 121.223 0.003 0.000 2.331 10 L HA 0.236 4.576 4.340 0.000 0.000 0.278 10 L C 1.169 178.041 176.870 0.004 0.000 1.106 10 L CA -0.453 54.388 54.840 0.002 0.000 0.824 10 L CB 1.187 43.249 42.059 0.004 0.000 1.142 10 L HN 0.053 nan 8.230 nan 0.000 0.443 11 V N -0.023 119.892 119.914 0.002 0.000 3.240 11 V HA 0.646 4.766 4.120 0.000 0.000 0.306 11 V C -0.116 175.981 176.094 0.005 0.000 1.227 11 V CA -0.617 61.685 62.300 0.004 0.000 1.047 11 V CB 1.968 33.792 31.823 0.002 0.000 1.203 11 V HN 0.615 nan 8.190 nan 0.000 0.471 12 T N 2.565 117.124 114.554 0.009 0.000 2.786 12 T HA 0.721 5.071 4.350 0.000 0.000 0.283 12 T C -0.263 174.444 174.700 0.011 0.000 0.992 12 T CA -0.040 62.065 62.100 0.009 0.000 0.954 12 T CB 0.623 69.497 68.868 0.010 0.000 0.934 12 T HN 0.878 nan 8.240 nan 0.000 0.440 13 I N 0.030 120.604 120.570 0.006 0.000 2.982 13 I HA 0.782 4.952 4.170 0.000 0.000 0.312 13 I C -0.531 175.587 176.117 0.003 0.000 1.041 13 I CA -1.094 60.211 61.300 0.007 0.000 1.053 13 I CB 1.903 39.904 38.000 0.003 0.000 1.248 13 I HN 0.311 nan 8.210 nan 0.000 0.471 14 K N 4.336 124.738 120.400 0.004 0.000 2.578 14 K HA 0.628 4.948 4.320 0.000 0.000 0.250 14 K C -2.094 174.502 176.600 -0.007 0.000 0.955 14 K CA -0.573 55.713 56.287 -0.002 0.000 0.825 14 K CB 2.210 34.712 32.500 0.002 0.000 1.151 14 K HN 0.869 nan 8.250 nan 0.000 0.432 15 I N 1.901 122.461 120.570 -0.017 0.000 2.722 15 I HA 0.344 4.514 4.170 0.000 0.000 0.295 15 I C 0.290 176.386 176.117 -0.034 0.000 1.161 15 I CA -0.197 61.087 61.300 -0.027 0.000 1.032 15 I CB 1.956 39.934 38.000 -0.037 0.000 1.244 15 I HN 0.862 nan 8.210 nan 0.000 0.421 16 G N 5.028 113.806 108.800 -0.037 0.000 2.385 16 G HA2 -0.133 3.827 3.960 0.000 0.000 0.284 16 G HA3 -0.133 3.827 3.960 0.000 0.000 0.284 16 G C 1.041 175.926 174.900 -0.025 0.000 0.899 16 G CA 0.863 45.942 45.100 -0.035 0.000 1.204 16 G HN 1.990 nan 8.290 nan 0.000 0.486 17 G N -1.278 107.512 108.800 -0.017 0.000 2.216 17 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 17 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 17 G C 0.445 175.337 174.900 -0.013 0.000 0.981 17 G CA 1.307 46.399 45.100 -0.013 0.000 0.658 17 G HN 1.287 nan 8.290 nan 0.000 0.539 18 Q N -0.350 119.439 119.800 -0.018 0.000 2.245 18 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 18 Q C 0.123 176.115 176.000 -0.014 0.000 0.942 18 Q CA -0.824 54.969 55.803 -0.017 0.000 0.896 18 Q CB 1.788 30.512 28.738 -0.023 0.000 1.272 18 Q HN 0.283 nan 8.270 nan 0.000 0.442 19 L N 3.198 124.415 121.223 -0.010 0.000 2.283 19 L HA 0.333 4.673 4.340 0.000 0.000 0.287 19 L C 0.105 176.970 176.870 -0.009 0.000 1.073 19 L CA -0.142 54.694 54.840 -0.007 0.000 0.822 19 L CB 0.037 42.094 42.059 -0.004 0.000 1.186 19 L HN 0.449 nan 8.230 nan 0.000 0.436 20 K N 2.989 123.383 120.400 -0.010 0.000 2.281 20 K HA 0.403 4.723 4.320 0.000 0.000 0.242 20 K C -0.690 175.906 176.600 -0.007 0.000 0.971 20 K CA -0.834 55.446 56.287 -0.011 0.000 0.834 20 K CB 2.608 35.098 32.500 -0.017 0.000 1.181 20 K HN 0.440 nan 8.250 nan 0.000 0.435 21 E N 0.866 121.062 120.200 -0.007 0.000 2.229 21 E HA 0.391 4.741 4.350 0.000 0.000 0.283 21 E C -1.311 175.286 176.600 -0.006 0.000 1.030 21 E CA -0.418 55.980 56.400 -0.004 0.000 0.836 21 E CB 1.187 30.885 29.700 -0.003 0.000 1.068 21 E HN 0.618 nan 8.360 nan 0.000 0.401 22 A N 4.104 126.922 122.820 -0.004 0.000 2.423 22 A HA 0.564 4.884 4.320 0.000 0.000 0.304 22 A C -1.534 176.047 177.584 -0.005 0.000 1.104 22 A CA -0.778 51.255 52.037 -0.005 0.000 0.757 22 A CB 1.286 20.282 19.000 -0.005 0.000 1.313 22 A HN 0.578 nan 8.150 nan 0.000 0.423 23 L N 1.379 122.598 121.223 -0.007 0.000 2.295 23 L HA 0.576 4.916 4.340 0.000 0.000 0.285 23 L C -0.904 175.959 176.870 -0.010 0.000 1.035 23 L CA -0.301 54.534 54.840 -0.009 0.000 0.806 23 L CB 0.995 43.048 42.059 -0.010 0.000 1.214 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 4.990 126.206 121.223 -0.012 0.000 2.407 24 L HA 0.282 4.622 4.340 0.000 0.000 0.282 24 L C -0.329 176.531 176.870 -0.017 0.000 1.110 24 L CA 0.010 54.841 54.840 -0.015 0.000 0.863 24 L CB 0.159 42.206 42.059 -0.019 0.000 1.207 24 L HN 0.579 nan 8.230 nan 0.000 0.454 25 D N 2.175 122.567 120.400 -0.014 0.000 2.462 25 D HA 0.079 4.719 4.640 0.000 0.000 0.249 25 D C 1.304 177.597 176.300 -0.012 0.000 1.117 25 D CA -0.279 53.713 54.000 -0.015 0.000 0.900 25 D CB 1.320 42.112 40.800 -0.012 0.000 1.039 25 D HN 0.615 nan 8.370 nan 0.000 0.516 26 T N -0.378 114.167 114.554 -0.015 0.000 2.915 26 T HA -0.045 4.305 4.350 0.000 0.000 0.269 26 T C 1.713 176.408 174.700 -0.008 0.000 1.071 26 T CA 0.949 63.044 62.100 -0.010 0.000 1.132 26 T CB -0.063 68.800 68.868 -0.009 0.000 0.878 26 T HN 0.264 nan 8.240 nan 0.000 0.479 27 G N 0.729 109.521 108.800 -0.014 0.000 3.124 27 G HA2 0.506 4.466 3.960 0.000 0.000 0.212 27 G HA3 0.506 4.466 3.960 0.000 0.000 0.212 27 G C 0.333 175.228 174.900 -0.009 0.000 1.181 27 G CA 0.024 45.115 45.100 -0.014 0.000 0.803 27 G HN 0.860 nan 8.290 nan 0.000 0.529 28 A N 0.015 122.832 122.820 -0.005 0.000 2.303 28 A HA 0.564 4.884 4.320 0.000 0.000 0.320 28 A C 0.529 178.118 177.584 0.007 0.000 1.192 28 A CA -0.526 51.511 52.037 0.000 0.000 0.821 28 A CB 1.096 20.095 19.000 -0.001 0.000 1.188 28 A HN 0.034 nan 8.150 nan 0.000 0.492 29 D N 0.790 121.198 120.400 0.013 0.000 2.162 29 D HA -0.010 4.630 4.640 0.000 0.000 0.203 29 D C -0.127 176.187 176.300 0.022 0.000 0.967 29 D CA 1.390 55.401 54.000 0.018 0.000 0.840 29 D CB 0.330 41.144 40.800 0.023 0.000 0.972 29 D HN 0.611 nan 8.370 nan 0.000 0.482 30 D N -0.552 119.863 120.400 0.025 0.000 2.384 30 D HA 0.275 4.915 4.640 0.000 0.000 0.250 30 D C -0.351 175.964 176.300 0.025 0.000 1.029 30 D CA -0.214 53.804 54.000 0.030 0.000 0.990 30 D CB 1.502 42.325 40.800 0.039 0.000 1.175 30 D HN -0.279 nan 8.370 nan 0.000 0.532 31 T N 0.451 115.023 114.554 0.029 0.000 2.749 31 T HA 0.435 4.785 4.350 0.000 0.000 0.287 31 T C -0.614 174.102 174.700 0.027 0.000 0.970 31 T CA -0.519 61.595 62.100 0.023 0.000 0.980 31 T CB 0.905 69.786 68.868 0.023 0.000 0.924 31 T HN 0.117 nan 8.240 nan 0.000 0.456 32 V N 6.623 126.548 119.914 0.018 0.000 2.525 32 V HA 0.648 4.768 4.120 0.000 0.000 0.299 32 V C -1.278 174.819 176.094 0.005 0.000 1.034 32 V CA -0.787 61.524 62.300 0.019 0.000 0.863 32 V CB 1.032 32.868 31.823 0.021 0.000 0.999 32 V HN 0.773 nan 8.190 nan 0.000 0.423 33 L N 4.967 126.190 121.223 -0.001 0.000 2.334 33 L HA 0.625 4.965 4.340 0.000 0.000 0.272 33 L C 0.522 177.380 176.870 -0.020 0.000 1.020 33 L CA -0.649 54.181 54.840 -0.015 0.000 0.812 33 L CB 1.758 43.799 42.059 -0.030 0.000 1.264 33 L HN 0.607 nan 8.230 nan 0.000 0.439 34 E N 0.766 120.952 120.200 -0.023 0.000 2.447 34 E HA -0.013 4.337 4.350 0.000 0.000 0.259 34 E C -0.217 176.362 176.600 -0.037 0.000 1.196 34 E CA -0.356 56.029 56.400 -0.025 0.000 0.995 34 E CB 0.394 30.081 29.700 -0.023 0.000 0.974 34 E HN 0.334 nan 8.360 nan 0.000 0.465 35 E N 1.366 121.545 120.200 -0.036 0.000 2.652 35 E HA -0.048 4.302 4.350 0.000 0.000 0.255 35 E C -0.273 176.294 176.600 -0.055 0.000 0.952 35 E CA 0.900 57.272 56.400 -0.047 0.000 0.947 35 E CB 0.111 29.786 29.700 -0.041 0.000 0.912 35 E HN 0.436 nan 8.360 nan 0.000 0.489 36 M N -0.226 119.328 119.600 -0.076 0.000 2.949 36 M HA 0.535 5.015 4.480 0.000 0.000 0.270 36 M C -1.119 175.110 176.300 -0.118 0.000 1.221 36 M CA -0.779 54.469 55.300 -0.087 0.000 0.818 36 M CB 1.292 33.837 32.600 -0.093 0.000 1.635 36 M HN 0.170 nan 8.290 nan 0.000 0.492 37 S N 1.744 117.375 115.700 -0.115 0.000 2.438 37 S HA 0.798 5.268 4.470 0.000 0.000 0.316 37 S C -0.945 173.550 174.600 -0.177 0.000 1.084 37 S CA -0.684 57.448 58.200 -0.115 0.000 1.107 37 S CB 0.275 63.440 63.200 -0.058 0.000 0.981 37 S HN 0.582 nan 8.310 nan 0.000 0.466 38 L N 4.690 125.745 121.223 -0.280 0.000 2.381 38 L HA 0.522 4.862 4.340 0.000 0.000 0.274 38 L C -2.251 174.549 176.870 -0.116 0.000 0.988 38 L CA -1.973 52.644 54.840 -0.372 0.000 0.824 38 L CB 2.276 43.760 42.059 -0.959 0.000 1.263 38 L HN 0.447 nan 8.230 nan 0.000 0.410 39 P HA 0.451 nan 4.420 nan 0.000 0.271 39 P C 0.004 177.430 177.300 0.210 0.000 1.218 39 P CA 0.229 63.390 63.100 0.102 0.000 0.780 39 P CB 1.384 33.118 31.700 0.057 0.000 0.901 40 G N 0.902 109.852 108.800 0.250 0.000 2.423 40 G HA2 -0.044 3.916 3.960 0.000 0.000 0.684 40 G HA3 -0.044 3.916 3.960 0.000 0.000 0.684 40 G C -0.892 174.177 174.900 0.283 0.000 1.309 40 G CA -1.042 44.209 45.100 0.252 0.000 0.950 40 G HN 0.604 nan 8.290 nan 0.000 0.587 41 R N -0.475 120.105 120.500 0.133 0.000 2.637 41 R HA 0.597 4.937 4.340 0.000 0.000 0.269 41 R C 0.126 176.416 176.300 -0.018 0.000 1.089 41 R CA 0.490 56.579 56.100 -0.020 0.000 1.177 41 R CB 0.765 31.013 30.300 -0.088 0.000 1.091 41 R HN 0.916 nan 8.270 nan 0.000 0.540 42 W N -0.539 120.620 121.300 -0.235 0.000 3.153 42 W HA 0.469 5.129 4.660 -0.000 0.000 0.316 42 W C -1.758 174.610 176.519 -0.253 0.000 1.255 42 W CA -0.959 56.134 57.345 -0.420 0.000 1.192 42 W CB 0.737 29.654 29.460 -0.906 0.000 1.400 42 W HN 0.334 nan 8.180 nan 0.000 0.568 43 K N 2.009 122.513 120.400 0.174 0.000 2.316 43 K HA 0.514 4.834 4.320 0.000 0.000 0.251 43 K C -2.589 174.177 176.600 0.276 0.000 0.934 43 K CA -1.737 54.621 56.287 0.120 0.000 0.802 43 K CB 2.586 35.100 32.500 0.023 0.000 1.171 43 K HN -0.055 nan 8.250 nan 0.000 0.426 44 P HA 0.120 nan 4.420 nan 0.000 0.275 44 P C -1.427 175.930 177.300 0.095 0.000 1.228 44 P CA -0.432 62.789 63.100 0.201 0.000 0.786 44 P CB 0.620 32.426 31.700 0.176 0.000 0.927 45 K N 2.265 122.708 120.400 0.071 0.000 2.571 45 K HA 0.489 4.809 4.320 0.000 0.000 0.252 45 K C -1.340 175.287 176.600 0.044 0.000 0.956 45 K CA -0.730 55.585 56.287 0.046 0.000 0.822 45 K CB 0.952 33.482 32.500 0.051 0.000 1.286 45 K HN 0.158 nan 8.250 nan 0.000 0.439 46 M N 5.585 125.196 119.600 0.019 0.000 2.185 46 M HA 0.429 4.909 4.480 0.000 0.000 0.357 46 M C -0.620 175.745 176.300 0.108 0.000 1.260 46 M CA -0.743 54.574 55.300 0.027 0.000 1.124 46 M CB 0.606 33.146 32.600 -0.101 0.000 1.600 46 M HN 0.561 nan 8.290 nan 0.000 0.467 47 I N 0.826 121.536 120.570 0.234 0.000 2.619 47 I HA 0.975 5.145 4.170 0.000 0.000 0.292 47 I C -0.545 175.808 176.117 0.392 0.000 1.100 47 I CA -0.649 60.824 61.300 0.289 0.000 1.043 47 I CB 2.257 40.342 38.000 0.140 0.000 1.239 47 I HN 0.655 nan 8.210 nan 0.000 0.420 48 G N 2.845 111.828 108.800 0.305 0.000 2.591 48 G HA2 0.701 4.661 3.960 0.000 0.000 0.306 48 G HA3 0.701 4.661 3.960 0.000 0.000 0.306 48 G C -0.618 174.137 174.900 -0.240 0.000 1.334 48 G CA -0.345 44.551 45.100 -0.340 0.000 0.981 48 G HN 1.032 nan 8.290 nan 0.000 0.491 49 G N -0.047 108.612 108.800 -0.234 0.000 3.414 49 G HA2 0.475 4.435 3.960 0.000 0.000 0.196 49 G HA3 0.475 4.435 3.960 0.000 0.000 0.196 49 G C -0.396 174.391 174.900 -0.188 0.000 1.486 49 G CA -0.645 44.361 45.100 -0.155 0.000 0.811 49 G HN 0.639 nan 8.290 nan 0.000 0.704 50 I N 1.528 122.021 120.570 -0.128 0.000 2.312 50 I HA 0.443 4.613 4.170 0.000 0.000 0.291 50 I C 0.949 176.994 176.117 -0.120 0.000 1.031 50 I CA 1.049 62.280 61.300 -0.116 0.000 1.293 50 I CB 1.028 38.982 38.000 -0.077 0.000 1.403 50 I HN 0.859 nan 8.210 nan 0.000 0.484 51 G N 3.879 112.596 108.800 -0.139 0.000 2.145 51 G HA2 0.102 4.062 3.960 0.000 0.000 0.176 51 G HA3 0.102 4.062 3.960 0.000 0.000 0.176 51 G C 0.284 175.098 174.900 -0.143 0.000 1.013 51 G CA -0.273 44.759 45.100 -0.114 0.000 0.689 51 G HN 1.379 nan 8.290 nan 0.000 0.506 52 G N -1.776 106.870 108.800 -0.258 0.000 2.498 52 G HA2 0.354 4.314 3.960 0.000 0.000 0.651 52 G HA3 0.354 4.314 3.960 0.000 0.000 0.651 52 G C -0.497 174.143 174.900 -0.433 0.000 1.284 52 G CA -0.314 44.613 45.100 -0.289 0.000 0.950 52 G HN 1.114 nan 8.290 nan 0.000 0.511 53 F N 0.120 120.071 119.950 0.002 0.000 2.470 53 F HA 0.810 5.337 4.527 -0.000 0.000 0.329 53 F C 1.067 176.869 175.800 0.003 0.000 1.072 53 F CA -0.351 57.651 58.000 0.003 0.000 0.989 53 F CB 1.930 40.933 39.000 0.005 0.000 1.193 53 F HN 0.650 nan 8.300 nan 0.000 0.481 54 I N -0.710 119.985 120.570 0.207 0.000 2.769 54 I HA 0.563 4.733 4.170 0.000 0.000 0.298 54 I C -1.352 174.826 176.117 0.103 0.000 1.128 54 I CA -1.125 60.244 61.300 0.114 0.000 1.031 54 I CB 2.231 40.268 38.000 0.061 0.000 1.235 54 I HN 0.425 nan 8.210 nan 0.000 0.423 55 K N 4.369 124.809 120.400 0.067 0.000 2.227 55 K HA 0.679 4.999 4.320 0.000 0.000 0.280 55 K C -0.799 175.818 176.600 0.028 0.000 1.041 55 K CA -0.548 55.769 56.287 0.049 0.000 0.905 55 K CB 1.401 33.925 32.500 0.040 0.000 1.068 55 K HN 0.632 nan 8.250 nan 0.000 0.470 56 V N 0.609 120.540 119.914 0.028 0.000 3.078 56 V HA 0.603 4.723 4.120 0.000 0.000 0.311 56 V C -0.868 175.221 176.094 -0.009 0.000 1.138 56 V CA -1.315 60.987 62.300 0.003 0.000 1.007 56 V CB 1.868 33.706 31.823 0.026 0.000 1.045 56 V HN 0.697 nan 8.190 nan 0.000 0.432 57 R N 1.558 122.011 120.500 -0.079 0.000 2.349 57 R HA 0.526 4.866 4.340 0.000 0.000 0.299 57 R C -0.491 175.787 176.300 -0.036 0.000 1.027 57 R CA -0.435 55.577 56.100 -0.147 0.000 0.958 57 R CB 1.471 31.384 30.300 -0.645 0.000 1.047 57 R HN 0.865 nan 8.270 nan 0.000 0.468 58 Q N 2.678 122.474 119.800 -0.006 0.000 2.290 58 Q HA 0.232 4.572 4.340 0.000 0.000 0.259 58 Q C -1.512 174.444 176.000 -0.074 0.000 0.941 58 Q CA -0.568 55.255 55.803 0.034 0.000 0.912 58 Q CB 0.970 29.744 28.738 0.060 0.000 1.244 58 Q HN 0.560 nan 8.270 nan 0.000 0.441 59 Y N 2.889 123.254 120.300 0.109 0.000 2.388 59 Y HA 0.228 4.778 4.550 -0.000 0.000 0.328 59 Y C -0.019 175.926 175.900 0.075 0.000 0.963 59 Y CA -0.865 57.302 58.100 0.111 0.000 1.240 59 Y CB 1.159 39.665 38.460 0.076 0.000 1.118 59 Y HN 0.578 nan 8.280 nan 0.000 0.484 60 D N 2.206 122.710 120.400 0.173 0.000 2.363 60 D HA -0.020 4.620 4.640 0.000 0.000 0.240 60 D C -0.067 176.302 176.300 0.116 0.000 1.236 60 D CA 0.036 54.108 54.000 0.119 0.000 0.927 60 D CB 0.529 41.373 40.800 0.075 0.000 1.150 60 D HN 0.564 nan 8.370 nan 0.000 0.458 61 Q N -0.193 119.655 119.800 0.080 0.000 2.377 61 Q HA -0.196 4.144 4.340 0.000 0.000 0.368 61 Q C -0.189 175.853 176.000 0.069 0.000 1.284 61 Q CA 0.304 56.146 55.803 0.064 0.000 1.172 61 Q CB -0.503 28.267 28.738 0.052 0.000 1.331 61 Q HN 0.299 nan 8.270 nan 0.000 0.311 62 I N 0.287 120.897 120.570 0.067 0.000 3.783 62 I HA 0.453 4.623 4.170 0.000 0.000 0.272 62 I C 0.108 176.242 176.117 0.028 0.000 1.329 62 I CA -0.782 60.546 61.300 0.047 0.000 0.887 62 I CB 0.952 38.971 38.000 0.031 0.000 1.596 62 I HN 0.383 nan 8.210 nan 0.000 0.712 63 L N 2.733 123.962 121.223 0.011 0.000 2.441 63 L HA 0.583 4.924 4.340 0.000 0.000 0.270 63 L C -1.110 175.762 176.870 0.003 0.000 0.973 63 L CA 0.056 54.902 54.840 0.010 0.000 0.842 63 L CB 0.965 43.030 42.059 0.010 0.000 1.239 63 L HN 0.322 nan 8.230 nan 0.000 0.406 64 I N 2.694 123.270 120.570 0.010 0.000 3.067 64 I HA 0.580 4.750 4.170 0.000 0.000 0.312 64 I C -0.719 175.410 176.117 0.020 0.000 1.073 64 I CA -0.802 60.504 61.300 0.009 0.000 1.016 64 I CB 2.409 40.415 38.000 0.010 0.000 1.227 64 I HN 0.638 nan 8.210 nan 0.000 0.456 65 E N 2.963 123.176 120.200 0.022 0.000 2.294 65 E HA 0.486 4.836 4.350 0.000 0.000 0.272 65 E C -1.665 174.959 176.600 0.039 0.000 0.896 65 E CA -0.358 56.063 56.400 0.035 0.000 0.802 65 E CB 1.912 31.626 29.700 0.024 0.000 1.267 65 E HN 0.425 nan 8.360 nan 0.000 0.406 66 I N 3.939 124.546 120.570 0.060 0.000 2.502 66 I HA 0.255 4.425 4.170 0.000 0.000 0.276 66 I C -0.236 175.928 176.117 0.078 0.000 1.057 66 I CA -0.711 60.617 61.300 0.046 0.000 1.163 66 I CB 1.065 39.078 38.000 0.023 0.000 1.288 66 I HN 0.693 nan 8.210 nan 0.000 0.479 67 C N 3.847 123.193 119.300 0.077 0.000 4.549 67 C HA -0.143 4.317 4.460 0.000 0.000 0.290 67 C C 1.741 176.835 174.990 0.173 0.000 1.328 67 C CA 0.388 59.476 59.018 0.116 0.000 2.002 67 C CB -2.350 25.466 27.740 0.126 0.000 1.238 67 C HN 1.295 nan 8.230 nan 0.000 0.780 68 G N -1.277 107.585 108.800 0.104 0.000 2.284 68 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 68 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 68 G C -0.191 174.726 174.900 0.029 0.000 0.997 68 G CA 0.803 45.932 45.100 0.048 0.000 0.621 68 G HN 0.921 nan 8.290 nan 0.000 0.534 69 H N 1.470 120.542 119.070 0.004 0.000 2.975 69 H HA 0.440 4.996 4.556 0.000 0.000 0.303 69 H C 0.698 176.028 175.328 0.005 0.000 1.023 69 H CA 0.602 56.653 56.048 0.005 0.000 1.473 69 H CB 0.585 30.351 29.762 0.006 0.000 1.498 69 H HN 0.224 nan 8.280 nan 0.000 0.549 70 K N 3.025 123.465 120.400 0.066 0.000 2.267 70 K HA 0.557 4.877 4.320 0.000 0.000 0.282 70 K C -0.434 176.195 176.600 0.049 0.000 1.078 70 K CA -0.435 55.877 56.287 0.042 0.000 0.903 70 K CB 1.038 33.545 32.500 0.013 0.000 1.111 70 K HN 0.642 nan 8.250 nan 0.000 0.475 71 A N 3.715 126.563 122.820 0.047 0.000 2.386 71 A HA 0.811 5.131 4.320 0.000 0.000 0.308 71 A C -0.963 176.640 177.584 0.031 0.000 1.128 71 A CA -0.791 51.270 52.037 0.040 0.000 0.789 71 A CB 0.967 19.993 19.000 0.042 0.000 1.325 71 A HN 0.677 nan 8.150 nan 0.000 0.437 72 I N 0.245 120.833 120.570 0.030 0.000 2.563 72 I HA 0.591 4.761 4.170 0.000 0.000 0.285 72 I C 0.230 176.366 176.117 0.033 0.000 1.123 72 I CA 0.499 61.817 61.300 0.029 0.000 1.059 72 I CB 2.208 40.225 38.000 0.027 0.000 1.229 72 I HN 1.050 nan 8.210 nan 0.000 0.442 73 G N 2.757 111.579 108.800 0.037 0.000 2.554 73 G HA2 0.362 4.322 3.960 0.000 0.000 0.306 73 G HA3 0.362 4.322 3.960 0.000 0.000 0.306 73 G C -1.146 173.787 174.900 0.055 0.000 1.320 73 G CA -0.578 44.547 45.100 0.042 0.000 0.800 73 G HN 0.247 nan 8.290 nan 0.000 0.481 74 T N 0.522 115.111 114.554 0.060 0.000 2.871 74 T HA 0.378 4.728 4.350 0.000 0.000 0.296 74 T C 0.040 174.789 174.700 0.082 0.000 0.998 74 T CA 0.309 62.456 62.100 0.079 0.000 1.162 74 T CB 0.702 69.611 68.868 0.068 0.000 0.947 74 T HN 0.586 nan 8.240 nan 0.000 0.536 75 V N 5.703 125.688 119.914 0.118 0.000 2.444 75 V HA 0.382 4.502 4.120 0.000 0.000 0.294 75 V C 0.008 176.201 176.094 0.165 0.000 1.022 75 V CA -0.870 61.493 62.300 0.105 0.000 0.850 75 V CB 1.436 33.295 31.823 0.060 0.000 0.992 75 V HN 0.722 nan 8.190 nan 0.000 0.426 76 L N 5.311 126.601 121.223 0.112 0.000 2.289 76 L HA 0.672 5.012 4.340 0.000 0.000 0.285 76 L C -0.578 176.342 176.870 0.083 0.000 1.049 76 L CA -0.697 54.211 54.840 0.114 0.000 0.804 76 L CB 1.731 43.834 42.059 0.074 0.000 1.195 76 L HN 0.349 nan 8.230 nan 0.000 0.428 77 V N 2.121 122.094 119.914 0.099 0.000 2.487 77 V HA 0.945 5.065 4.120 0.000 0.000 0.298 77 V C 0.334 176.427 176.094 -0.001 0.000 1.028 77 V CA -0.311 62.010 62.300 0.035 0.000 0.860 77 V CB 1.421 33.265 31.823 0.035 0.000 0.991 77 V HN 1.006 nan 8.190 nan 0.000 0.427 78 G N 4.792 113.583 108.800 -0.014 0.000 2.342 78 G HA2 0.458 4.418 3.960 0.000 0.000 0.297 78 G HA3 0.458 4.418 3.960 0.000 0.000 0.297 78 G C -3.244 171.647 174.900 -0.014 0.000 1.313 78 G CA -0.639 44.449 45.100 -0.020 0.000 0.830 78 G HN 0.409 nan 8.290 nan 0.000 0.506 79 P HA 0.187 nan 4.420 nan 0.000 0.235 79 P C 0.210 177.507 177.300 -0.005 0.000 1.765 79 P CA 0.340 63.435 63.100 -0.009 0.000 1.034 79 P CB -0.082 31.615 31.700 -0.005 0.000 1.984 80 T N 2.253 116.803 114.554 -0.007 0.000 2.856 80 T HA 0.275 4.625 4.350 0.000 0.000 0.292 80 T C -1.169 173.525 174.700 -0.010 0.000 0.980 80 T CA -2.139 59.957 62.100 -0.007 0.000 1.091 80 T CB 0.673 69.538 68.868 -0.005 0.000 0.936 80 T HN 0.068 nan 8.240 nan 0.000 0.503 81 P HA 0.095 nan 4.420 nan 0.000 0.231 81 P C 0.231 177.524 177.300 -0.011 0.000 1.158 81 P CA 0.417 63.510 63.100 -0.011 0.000 0.763 81 P CB 0.164 31.856 31.700 -0.013 0.000 0.805 82 V N -0.914 118.994 119.914 -0.011 0.000 3.282 82 V HA 0.268 4.388 4.120 0.000 0.000 0.295 82 V C -1.569 174.519 176.094 -0.010 0.000 1.451 82 V CA -1.084 61.209 62.300 -0.011 0.000 1.062 82 V CB 2.193 34.010 31.823 -0.010 0.000 1.128 82 V HN -0.222 nan 8.190 nan 0.000 0.456 83 N N 3.047 121.741 118.700 -0.010 0.000 2.442 83 N HA 0.435 5.176 4.740 0.000 0.000 0.265 83 N C -0.778 174.727 175.510 -0.008 0.000 1.138 83 N CA 0.281 53.325 53.050 -0.010 0.000 0.956 83 N CB 0.865 39.345 38.487 -0.011 0.000 1.067 83 N HN 0.517 nan 8.380 nan 0.000 0.474 84 I N 3.787 124.354 120.570 -0.005 0.000 2.354 84 I HA 0.257 4.427 4.170 0.000 0.000 0.286 84 I C 0.063 176.179 176.117 -0.001 0.000 1.007 84 I CA -0.627 60.671 61.300 -0.004 0.000 1.167 84 I CB 1.207 39.206 38.000 -0.003 0.000 1.320 84 I HN 0.189 nan 8.210 nan 0.000 0.458 85 I N 5.854 126.423 120.570 -0.002 0.000 2.337 85 I HA 0.323 4.493 4.170 0.000 0.000 0.291 85 I C 0.990 177.107 176.117 0.000 0.000 1.046 85 I CA 0.166 61.466 61.300 0.000 0.000 1.324 85 I CB 0.409 38.408 38.000 -0.003 0.000 1.409 85 I HN 0.603 nan 8.210 nan 0.000 0.494 86 G N 6.120 114.923 108.800 0.006 0.000 2.531 86 G HA2 0.348 4.308 3.960 0.000 0.000 0.281 86 G HA3 0.348 4.308 3.960 0.000 0.000 0.281 86 G C 0.818 175.722 174.900 0.007 0.000 1.382 86 G CA -0.496 44.608 45.100 0.007 0.000 1.045 86 G HN 0.587 nan 8.290 nan 0.000 0.533 87 R N 0.167 120.672 120.500 0.009 0.000 2.193 87 R HA -0.056 4.284 4.340 0.000 0.000 0.213 87 R C 2.277 178.584 176.300 0.012 0.000 1.055 87 R CA 0.890 56.995 56.100 0.008 0.000 0.995 87 R CB -0.108 30.197 30.300 0.009 0.000 0.893 87 R HN 0.667 nan 8.270 nan 0.000 0.459 88 N N 1.292 120.002 118.700 0.016 0.000 2.289 88 N HA -0.184 4.556 4.740 0.000 0.000 0.184 88 N C 1.432 176.954 175.510 0.020 0.000 1.016 88 N CA 1.388 54.450 53.050 0.020 0.000 0.872 88 N CB -0.097 38.405 38.487 0.025 0.000 0.973 88 N HN 0.292 nan 8.380 nan 0.000 0.433 89 L N -0.384 120.849 121.223 0.017 0.000 2.575 89 L HA 0.252 4.592 4.340 0.000 0.000 0.228 89 L C 2.350 179.227 176.870 0.011 0.000 1.075 89 L CA -0.077 54.773 54.840 0.017 0.000 0.867 89 L CB 0.021 42.091 42.059 0.017 0.000 1.097 89 L HN -0.010 nan 8.230 nan 0.000 0.485 90 L N 0.287 121.513 121.223 0.004 0.000 2.046 90 L HA -0.189 4.151 4.340 0.000 0.000 0.208 90 L C 2.812 179.680 176.870 -0.003 0.000 1.077 90 L CA 2.112 56.948 54.840 -0.006 0.000 0.747 90 L CB -0.707 41.347 42.059 -0.008 0.000 0.896 90 L HN 0.441 nan 8.230 nan 0.000 0.432 91 T N -4.071 110.487 114.554 0.005 0.000 2.915 91 T HA -0.182 4.168 4.350 0.000 0.000 0.269 91 T C 1.826 176.536 174.700 0.016 0.000 1.071 91 T CA 0.639 62.744 62.100 0.009 0.000 1.132 91 T CB -0.173 68.702 68.868 0.012 0.000 0.878 91 T HN 0.164 nan 8.240 nan 0.000 0.479 92 Q N 1.676 121.488 119.800 0.021 0.000 2.181 92 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 92 Q C 2.201 178.229 176.000 0.047 0.000 0.980 92 Q CA 1.183 57.005 55.803 0.032 0.000 0.862 92 Q CB -0.686 28.073 28.738 0.034 0.000 0.905 92 Q HN 0.944 nan 8.270 nan 0.000 0.429 93 I N -3.725 116.863 120.570 0.030 0.000 3.826 93 I HA 0.386 4.556 4.170 0.000 0.000 0.319 93 I C 0.796 176.908 176.117 -0.009 0.000 1.394 93 I CA 0.440 61.757 61.300 0.028 0.000 1.197 93 I CB -0.442 37.524 38.000 -0.055 0.000 1.096 93 I HN 0.143 nan 8.210 nan 0.000 0.409 94 G N 1.317 110.129 108.800 0.020 0.000 2.212 94 G HA2 -0.371 3.590 3.960 0.000 0.000 0.267 94 G HA3 -0.371 3.590 3.960 0.000 0.000 0.267 94 G C 0.473 175.364 174.900 -0.013 0.000 1.002 94 G CA 0.311 45.419 45.100 0.014 0.000 0.729 94 G HN 0.678 nan 8.290 nan 0.000 0.517 95 C N 1.978 121.258 119.300 -0.032 0.000 2.648 95 C HA 0.650 5.110 4.460 0.000 0.000 0.419 95 C C 1.279 176.260 174.990 -0.016 0.000 1.352 95 C CA 0.778 59.773 59.018 -0.039 0.000 1.816 95 C CB -0.716 26.994 27.740 -0.049 0.000 2.598 95 C HN 1.074 nan 8.230 nan 0.000 0.598 96 T N 5.097 119.645 114.554 -0.011 0.000 2.906 96 T HA 0.650 5.000 4.350 0.000 0.000 0.295 96 T C -0.985 173.724 174.700 0.015 0.000 1.075 96 T CA -0.908 61.194 62.100 0.003 0.000 1.005 96 T CB 1.329 70.197 68.868 0.000 0.000 1.136 96 T HN 0.492 nan 8.240 nan 0.000 0.498 97 L N 2.078 123.323 121.223 0.036 0.000 2.325 97 L HA 0.725 5.065 4.340 0.000 0.000 0.278 97 L C -0.878 176.051 176.870 0.099 0.000 1.023 97 L CA -0.382 54.502 54.840 0.073 0.000 0.811 97 L CB 1.403 43.521 42.059 0.099 0.000 1.249 97 L HN 0.912 nan 8.230 nan 0.000 0.431 98 N N 3.623 122.409 118.700 0.143 0.000 2.264 98 N HA 0.794 5.534 4.740 0.000 0.000 0.288 98 N C -1.338 174.318 175.510 0.243 0.000 1.094 98 N CA -0.413 52.696 53.050 0.098 0.000 0.817 98 N CB 1.996 40.500 38.487 0.028 0.000 1.604 98 N HN 0.423 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574