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 1izi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.817 120.635 119.800 0.030 0.000 2.331 2 Q HA 0.625 4.974 4.340 0.016 0.000 0.267 2 Q C -1.087 174.934 176.000 0.035 0.000 1.006 2 Q CA -0.723 55.099 55.803 0.031 0.000 0.818 2 Q CB 1.172 29.932 28.738 0.037 0.000 1.276 2 Q HN 0.388 nan 8.270 nan 0.000 0.450 3 I N 4.171 124.758 120.570 0.029 0.000 2.382 3 I HA 0.237 4.416 4.170 0.016 0.000 0.286 3 I C 0.659 176.798 176.117 0.037 0.000 1.002 3 I CA -0.692 60.626 61.300 0.031 0.000 1.135 3 I CB 1.532 39.539 38.000 0.012 0.000 1.288 3 I HN 0.711 nan 8.210 nan 0.000 0.448 4 T N 3.537 118.134 114.554 0.072 0.000 2.788 4 T HA 0.482 4.841 4.350 0.016 0.000 0.280 4 T C 0.507 175.215 174.700 0.014 0.000 0.984 4 T CA -0.489 61.663 62.100 0.087 0.000 0.972 4 T CB 1.548 70.575 68.868 0.266 0.000 1.039 4 T HN 0.520 nan 8.240 nan 0.000 0.530 5 L N -0.406 120.738 121.223 -0.132 0.000 3.014 5 L HA 0.336 4.686 4.340 0.016 0.000 0.263 5 L C 0.982 177.687 176.870 -0.275 0.000 1.207 5 L CA -0.541 54.178 54.840 -0.202 0.000 1.017 5 L CB -0.079 41.828 42.059 -0.254 0.000 1.360 5 L HN 0.749 nan 8.230 nan 0.000 0.560 6 W N 0.221 121.513 121.300 -0.012 0.000 2.467 6 W HA -0.008 4.662 4.660 0.017 0.000 0.275 6 W C 1.264 177.776 176.519 -0.012 0.000 1.239 6 W CA 0.234 57.572 57.345 -0.012 0.000 1.266 6 W CB 0.093 29.548 29.460 -0.008 0.000 1.112 6 W HN 0.124 nan 8.180 nan 0.000 0.576 7 Q N 0.079 119.971 119.800 0.153 0.000 2.359 7 Q HA 0.366 4.716 4.340 0.016 0.000 0.275 7 Q C -0.117 175.900 176.000 0.028 0.000 1.082 7 Q CA -1.172 54.681 55.803 0.083 0.000 0.849 7 Q CB 1.170 29.955 28.738 0.079 0.000 1.377 7 Q HN -0.027 nan 8.270 nan 0.000 0.452 8 R N 2.103 122.611 120.500 0.013 0.000 2.585 8 R HA 0.046 4.396 4.340 0.016 0.000 0.275 8 R C -1.793 174.505 176.300 -0.003 0.000 1.018 8 R CA -0.838 55.259 56.100 -0.006 0.000 1.072 8 R CB -0.069 30.227 30.300 -0.007 0.000 0.953 8 R HN 0.266 nan 8.270 nan 0.000 0.419 9 P HA 0.049 nan 4.420 nan 0.000 0.230 9 P C -0.600 176.693 177.300 -0.011 0.000 1.791 9 P CA 0.223 63.316 63.100 -0.011 0.000 1.020 9 P CB 0.035 31.722 31.700 -0.023 0.000 1.977 10 L N 2.430 123.650 121.223 -0.004 0.000 2.331 10 L HA 0.371 4.720 4.340 0.016 0.000 0.278 10 L C 0.880 177.749 176.870 -0.003 0.000 1.106 10 L CA -0.634 54.203 54.840 -0.005 0.000 0.824 10 L CB 1.325 43.383 42.059 -0.002 0.000 1.142 10 L HN 0.097 nan 8.230 nan 0.000 0.443 11 V N -0.430 119.480 119.914 -0.006 0.000 3.040 11 V HA 0.561 4.690 4.120 0.016 0.000 0.312 11 V C -0.064 176.028 176.094 -0.002 0.000 1.115 11 V CA -0.656 61.642 62.300 -0.002 0.000 0.998 11 V CB 1.847 33.667 31.823 -0.006 0.000 1.042 11 V HN 0.629 nan 8.190 nan 0.000 0.433 12 T N 4.785 119.341 114.554 0.003 0.000 2.856 12 T HA 0.660 5.019 4.350 0.016 0.000 0.292 12 T C -0.008 174.694 174.700 0.004 0.000 0.980 12 T CA 0.122 62.224 62.100 0.002 0.000 1.091 12 T CB 0.393 69.265 68.868 0.006 0.000 0.936 12 T HN 0.924 nan 8.240 nan 0.000 0.503 13 I N -0.188 120.381 120.570 -0.002 0.000 2.892 13 I HA 0.733 4.912 4.170 0.016 0.000 0.306 13 I C -0.716 175.397 176.117 -0.006 0.000 1.078 13 I CA -1.150 60.149 61.300 -0.002 0.000 1.032 13 I CB 2.162 40.156 38.000 -0.009 0.000 1.229 13 I HN 0.225 nan 8.210 nan 0.000 0.435 14 K N 5.220 125.617 120.400 -0.004 0.000 2.413 14 K HA 0.648 4.977 4.320 0.016 0.000 0.257 14 K C -1.865 174.726 176.600 -0.014 0.000 0.946 14 K CA -0.643 55.639 56.287 -0.008 0.000 0.823 14 K CB 2.268 34.766 32.500 -0.003 0.000 1.109 14 K HN 0.842 nan 8.250 nan 0.000 0.427 15 I N 0.895 121.450 120.570 -0.025 0.000 2.722 15 I HA 0.262 4.442 4.170 0.016 0.000 0.292 15 I C 0.438 176.526 176.117 -0.048 0.000 1.267 15 I CA 0.109 61.387 61.300 -0.037 0.000 1.036 15 I CB 1.854 39.825 38.000 -0.049 0.000 1.281 15 I HN 0.812 nan 8.210 nan 0.000 0.423 16 G N 4.560 113.329 108.800 -0.051 0.000 2.321 16 G HA2 -0.126 3.843 3.960 0.016 0.000 0.287 16 G HA3 -0.126 3.843 3.960 0.016 0.000 0.287 16 G C 1.089 175.968 174.900 -0.035 0.000 1.018 16 G CA 0.707 45.775 45.100 -0.053 0.000 0.855 16 G HN 2.180 nan 8.290 nan 0.000 0.507 17 G N -2.156 106.630 108.800 -0.025 0.000 2.184 17 G HA2 -0.265 3.704 3.960 0.016 0.000 0.264 17 G HA3 -0.265 3.704 3.960 0.016 0.000 0.264 17 G C 0.273 175.162 174.900 -0.018 0.000 0.975 17 G CA 1.203 46.293 45.100 -0.017 0.000 0.642 17 G HN 1.164 nan 8.290 nan 0.000 0.536 18 Q N -0.492 119.294 119.800 -0.024 0.000 2.266 18 Q HA 0.713 5.063 4.340 0.016 0.000 0.261 18 Q C 0.148 176.136 176.000 -0.021 0.000 0.985 18 Q CA -0.785 55.004 55.803 -0.023 0.000 0.873 18 Q CB 1.783 30.502 28.738 -0.031 0.000 1.306 18 Q HN 0.307 nan 8.270 nan 0.000 0.447 19 L N 2.337 123.550 121.223 -0.016 0.000 2.276 19 L HA 0.491 4.840 4.340 0.016 0.000 0.286 19 L C -0.187 176.673 176.870 -0.015 0.000 1.061 19 L CA -0.208 54.624 54.840 -0.013 0.000 0.807 19 L CB 0.631 42.684 42.059 -0.009 0.000 1.177 19 L HN 0.489 nan 8.230 nan 0.000 0.429 20 K N 2.347 122.737 120.400 -0.016 0.000 2.466 20 K HA 0.548 4.878 4.320 0.016 0.000 0.260 20 K C -1.176 175.416 176.600 -0.013 0.000 1.011 20 K CA -0.935 55.341 56.287 -0.017 0.000 0.871 20 K CB 2.621 35.106 32.500 -0.024 0.000 1.404 20 K HN 0.435 nan 8.250 nan 0.000 0.450 21 E N 0.273 120.465 120.200 -0.014 0.000 2.195 21 E HA 0.655 5.014 4.350 0.016 0.000 0.271 21 E C -1.428 175.163 176.600 -0.015 0.000 0.923 21 E CA -0.813 55.580 56.400 -0.011 0.000 0.790 21 E CB 2.054 31.748 29.700 -0.009 0.000 1.155 21 E HN 0.584 nan 8.360 nan 0.000 0.402 22 A N 2.414 125.225 122.820 -0.015 0.000 2.572 22 A HA 0.495 4.824 4.320 0.016 0.000 0.295 22 A C -1.781 175.792 177.584 -0.018 0.000 1.072 22 A CA -0.706 51.320 52.037 -0.018 0.000 0.691 22 A CB 1.171 20.158 19.000 -0.021 0.000 1.291 22 A HN 0.467 nan 8.150 nan 0.000 0.404 23 L N 1.551 122.762 121.223 -0.021 0.000 2.290 23 L HA 0.509 4.858 4.340 0.016 0.000 0.284 23 L C -0.562 176.293 176.870 -0.026 0.000 1.078 23 L CA -0.198 54.629 54.840 -0.023 0.000 0.815 23 L CB 0.606 42.650 42.059 -0.025 0.000 1.162 23 L HN 0.586 nan 8.230 nan 0.000 0.435 24 L N 5.061 126.268 121.223 -0.027 0.000 2.385 24 L HA 0.232 4.581 4.340 0.016 0.000 0.281 24 L C -0.392 176.457 176.870 -0.033 0.000 1.106 24 L CA -0.004 54.817 54.840 -0.031 0.000 0.856 24 L CB 0.260 42.299 42.059 -0.033 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 1.878 122.258 120.400 -0.033 0.000 2.438 25 D HA 0.097 4.746 4.640 0.016 0.000 0.257 25 D C 1.249 177.529 176.300 -0.034 0.000 1.148 25 D CA -0.404 53.575 54.000 -0.035 0.000 0.902 25 D CB 1.256 42.035 40.800 -0.035 0.000 1.062 25 D HN 0.561 nan 8.370 nan 0.000 0.518 26 T N -0.382 114.152 114.554 -0.034 0.000 2.977 26 T HA -0.030 4.329 4.350 0.016 0.000 0.271 26 T C 1.779 176.461 174.700 -0.030 0.000 1.105 26 T CA 0.765 62.847 62.100 -0.029 0.000 1.116 26 T CB -0.030 68.822 68.868 -0.026 0.000 0.878 26 T HN 0.300 nan 8.240 nan 0.000 0.509 27 G N 0.714 109.493 108.800 -0.036 0.000 2.920 27 G HA2 0.456 4.426 3.960 0.016 0.000 0.208 27 G HA3 0.456 4.426 3.960 0.016 0.000 0.208 27 G C 0.450 175.327 174.900 -0.038 0.000 1.159 27 G CA 0.047 45.125 45.100 -0.038 0.000 0.784 27 G HN 0.830 nan 8.290 nan 0.000 0.535 28 A N 0.468 123.267 122.820 -0.036 0.000 2.258 28 A HA 0.524 4.853 4.320 0.016 0.000 0.316 28 A C 0.675 178.241 177.584 -0.030 0.000 1.279 28 A CA -0.513 51.501 52.037 -0.037 0.000 0.876 28 A CB 0.834 19.811 19.000 -0.037 0.000 1.170 28 A HN 0.049 nan 8.150 nan 0.000 0.520 29 D N 1.038 121.421 120.400 -0.029 0.000 2.144 29 D HA -0.062 4.588 4.640 0.016 0.000 0.200 29 D C -0.033 176.258 176.300 -0.015 0.000 0.978 29 D CA 1.483 55.472 54.000 -0.020 0.000 0.833 29 D CB 0.277 41.066 40.800 -0.018 0.000 0.961 29 D HN 0.601 nan 8.370 nan 0.000 0.470 30 D N -0.349 120.039 120.400 -0.019 0.000 2.340 30 D HA 0.246 4.895 4.640 0.016 0.000 0.243 30 D C -0.289 176.002 176.300 -0.016 0.000 0.988 30 D CA -0.269 53.724 54.000 -0.012 0.000 0.959 30 D CB 1.550 42.343 40.800 -0.010 0.000 1.226 30 D HN -0.278 nan 8.370 nan 0.000 0.509 31 T N 0.660 115.209 114.554 -0.008 0.000 2.744 31 T HA 0.434 4.793 4.350 0.016 0.000 0.291 31 T C -0.199 174.495 174.700 -0.010 0.000 0.957 31 T CA -0.474 61.619 62.100 -0.011 0.000 1.002 31 T CB 0.660 69.524 68.868 -0.007 0.000 0.919 31 T HN 0.037 nan 8.240 nan 0.000 0.468 32 V N 5.704 125.607 119.914 -0.020 0.000 2.531 32 V HA 0.548 4.678 4.120 0.016 0.000 0.301 32 V C -0.386 175.691 176.094 -0.028 0.000 1.034 32 V CA -0.900 61.387 62.300 -0.022 0.000 0.865 32 V CB 1.557 33.363 31.823 -0.028 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 2.493 123.697 121.223 -0.032 0.000 2.354 33 L HA 0.762 5.111 4.340 0.016 0.000 0.269 33 L C 0.764 177.608 176.870 -0.043 0.000 1.005 33 L CA -0.666 54.150 54.840 -0.040 0.000 0.819 33 L CB 1.825 43.852 42.059 -0.053 0.000 1.311 33 L HN 0.852 nan 8.230 nan 0.000 0.423 34 E N 1.110 121.286 120.200 -0.040 0.000 2.447 34 E HA 0.013 4.372 4.350 0.016 0.000 0.259 34 E C 0.041 176.611 176.600 -0.050 0.000 1.196 34 E CA -0.402 55.974 56.400 -0.040 0.000 0.995 34 E CB 0.241 29.922 29.700 -0.033 0.000 0.974 34 E HN 0.617 nan 8.360 nan 0.000 0.465 35 E N -0.043 120.129 120.200 -0.047 0.000 2.765 35 E HA 0.193 4.552 4.350 0.016 0.000 0.256 35 E C 0.124 176.687 176.600 -0.061 0.000 0.935 35 E CA 1.293 57.661 56.400 -0.054 0.000 0.954 35 E CB -0.490 29.185 29.700 -0.042 0.000 0.908 35 E HN 0.683 nan 8.360 nan 0.000 0.500 36 M N 2.118 121.670 119.600 -0.080 0.000 2.755 36 M HA 0.405 4.894 4.480 0.016 0.000 0.276 36 M C -1.310 174.923 176.300 -0.112 0.000 1.129 36 M CA -1.110 54.137 55.300 -0.088 0.000 0.832 36 M CB 1.391 33.930 32.600 -0.101 0.000 1.700 36 M HN 0.239 nan 8.290 nan 0.000 0.518 37 N N 1.227 119.873 118.700 -0.091 0.000 2.508 37 N HA 0.832 5.581 4.740 0.016 0.000 0.285 37 N C -1.992 173.421 175.510 -0.161 0.000 1.144 37 N CA -0.312 52.694 53.050 -0.074 0.000 0.978 37 N CB 1.369 39.851 38.487 -0.008 0.000 1.180 37 N HN 0.788 nan 8.380 nan 0.000 0.484 38 L N 2.230 123.343 121.223 -0.184 0.000 2.455 38 L HA 0.455 4.804 4.340 0.016 0.000 0.264 38 L C -2.274 174.603 176.870 0.011 0.000 0.968 38 L CA -1.980 52.699 54.840 -0.269 0.000 0.827 38 L CB 2.420 43.962 42.059 -0.860 0.000 1.317 38 L HN 0.517 nan 8.230 nan 0.000 0.407 39 P HA 0.180 nan 4.420 nan 0.000 0.260 39 P C 0.223 177.641 177.300 0.196 0.000 1.172 39 P CA 0.725 63.881 63.100 0.093 0.000 0.760 39 P CB 0.409 32.138 31.700 0.049 0.000 0.773 40 G N 0.342 109.276 108.800 0.223 0.000 2.422 40 G HA2 0.313 4.282 3.960 0.016 0.000 0.607 40 G HA3 0.313 4.282 3.960 0.016 0.000 0.607 40 G C -0.497 174.566 174.900 0.271 0.000 1.270 40 G CA -0.462 44.777 45.100 0.231 0.000 0.992 40 G HN 0.607 nan 8.290 nan 0.000 0.499 41 R N -0.731 119.857 120.500 0.146 0.000 2.553 41 R HA 0.899 5.249 4.340 0.016 0.000 0.263 41 R C 0.426 176.723 176.300 -0.005 0.000 1.066 41 R CA 0.616 56.708 56.100 -0.014 0.000 1.135 41 R CB 0.617 nan 30.300 nan 0.000 1.148 41 R HN 2.068 nan 8.270 nan 0.000 0.558 42 W N -3.200 117.938 121.300 -0.271 0.000 2.959 42 W HA 0.725 5.394 4.660 0.016 0.000 0.358 42 W C -0.869 175.522 176.519 -0.213 0.000 1.228 42 W CA -0.485 56.631 57.345 -0.382 0.000 1.183 42 W CB 0.551 29.509 29.460 -0.836 0.000 1.467 42 W HN 0.960 nan 8.180 nan 0.000 0.578 43 K N 1.187 121.686 120.400 0.165 0.000 2.371 43 K HA 0.773 5.103 4.320 0.016 0.000 0.251 43 K C -3.075 173.715 176.600 0.317 0.000 0.934 43 K CA -1.520 54.829 56.287 0.104 0.000 0.798 43 K CB 1.213 nan 32.500 nan 0.000 1.204 43 K HN 0.274 nan 8.250 nan 0.000 0.427 44 P HA 0.583 nan 4.420 nan 0.000 0.274 44 P C -0.391 176.994 177.300 0.141 0.000 1.246 44 P CA -0.215 63.044 63.100 0.265 0.000 0.795 44 P CB 0.940 32.782 31.700 0.237 0.000 1.006 45 K N 0.326 120.792 120.400 0.109 0.000 2.607 45 K HA 0.711 5.041 4.320 0.016 0.000 0.287 45 K C -1.278 175.379 176.600 0.095 0.000 0.996 45 K CA -0.675 55.667 56.287 0.091 0.000 0.876 45 K CB 1.114 33.661 32.500 0.078 0.000 1.496 45 K HN 0.463 nan 8.250 nan 0.000 0.415 46 M N 1.578 121.253 119.600 0.125 0.000 2.465 46 M HA 0.765 5.254 4.480 0.016 0.000 0.316 46 M C -0.515 175.881 176.300 0.161 0.000 1.121 46 M CA -1.050 54.365 55.300 0.192 0.000 0.934 46 M CB 1.174 33.960 32.600 0.310 0.000 1.692 46 M HN 0.846 nan 8.290 nan 0.000 0.444 47 I N -0.876 119.723 120.570 0.048 0.000 2.865 47 I HA 1.006 5.186 4.170 0.016 0.000 0.302 47 I C -0.294 175.489 176.117 -0.557 0.000 1.140 47 I CA -0.624 60.563 61.300 -0.188 0.000 1.021 47 I CB 2.347 40.277 38.000 -0.115 0.000 1.233 47 I HN 0.672 nan 8.210 nan 0.000 0.427 48 G N 1.128 109.422 108.800 -0.844 0.000 2.537 48 G HA2 0.862 4.831 3.960 0.016 0.000 0.308 48 G HA3 0.862 4.831 3.960 0.016 0.000 0.308 48 G C -0.799 173.845 174.900 -0.427 0.000 1.237 48 G CA -0.509 44.011 45.100 -0.966 0.000 0.968 48 G HN 1.123 nan 8.290 nan 0.000 0.481 49 G N -0.964 107.662 108.800 -0.290 0.000 2.772 49 G HA2 0.461 4.430 3.960 0.016 0.000 0.284 49 G HA3 0.461 4.430 3.960 0.016 0.000 0.284 49 G C -1.137 173.705 174.900 -0.097 0.000 1.217 49 G CA -0.803 44.203 45.100 -0.157 0.000 0.831 49 G HN 0.686 nan 8.290 nan 0.000 0.523 50 I N 1.313 121.846 120.570 -0.062 0.000 2.648 50 I HA 0.373 4.553 4.170 0.016 0.000 0.284 50 I C 1.475 177.578 176.117 -0.024 0.000 1.153 50 I CA 2.314 63.594 61.300 -0.034 0.000 1.426 50 I CB 1.201 39.184 38.000 -0.029 0.000 1.381 50 I HN 1.377 nan 8.210 nan 0.000 0.571 51 G N 3.356 112.155 108.800 -0.001 0.000 2.284 51 G HA2 -0.012 3.958 3.960 0.016 0.000 0.230 51 G HA3 -0.012 3.958 3.960 0.016 0.000 0.230 51 G C 0.556 175.482 174.900 0.044 0.000 1.021 51 G CA -0.257 44.851 45.100 0.014 0.000 0.619 51 G HN 1.640 nan 8.290 nan 0.000 0.510 52 G N -1.203 107.626 108.800 0.048 0.000 2.250 52 G HA2 0.456 4.425 3.960 0.016 0.000 0.252 52 G HA3 0.456 4.425 3.960 0.016 0.000 0.252 52 G C -1.020 173.950 174.900 0.116 0.000 1.325 52 G CA -0.078 45.118 45.100 0.160 0.000 1.091 52 G HN 1.055 nan 8.290 nan 0.000 0.476 53 F N 0.925 120.874 119.950 -0.002 0.000 2.538 53 F HA 0.838 5.364 4.527 -0.001 0.000 0.325 53 F C 0.838 176.637 175.800 -0.001 0.000 1.066 53 F CA -0.542 57.457 58.000 -0.001 0.000 0.946 53 F CB 1.964 40.965 39.000 0.002 0.000 1.199 53 F HN 0.639 nan 8.300 nan 0.000 0.473 54 I N -1.338 119.306 120.570 0.123 0.000 2.934 54 I HA 0.829 5.009 4.170 0.016 0.000 0.306 54 I C -0.718 175.454 176.117 0.092 0.000 1.110 54 I CA -1.235 60.117 61.300 0.087 0.000 1.019 54 I CB 1.547 39.564 38.000 0.027 0.000 1.227 54 I HN 0.514 nan 8.210 nan 0.000 0.434 55 K N 3.774 124.215 120.400 0.069 0.000 2.205 55 K HA 0.740 5.069 4.320 0.016 0.000 0.279 55 K C -0.490 176.121 176.600 0.018 0.000 1.027 55 K CA -0.037 56.284 56.287 0.057 0.000 0.932 55 K CB 0.947 nan 32.500 nan 0.000 1.032 55 K HN 1.020 nan 8.250 nan 0.000 0.466 56 V N -1.387 118.535 119.914 0.014 0.000 3.102 56 V HA 0.753 4.883 4.120 0.016 0.000 0.312 56 V C -0.572 175.489 176.094 -0.055 0.000 1.135 56 V CA -1.458 60.828 62.300 -0.024 0.000 1.022 56 V CB 2.016 33.836 31.823 -0.004 0.000 1.056 56 V HN 0.863 nan 8.190 nan 0.000 0.436 57 R N 1.773 122.188 120.500 -0.142 0.000 2.346 57 R HA 0.552 4.901 4.340 0.016 0.000 0.311 57 R C -0.759 175.502 176.300 -0.065 0.000 0.983 57 R CA -0.506 55.428 56.100 -0.278 0.000 0.880 57 R CB 1.879 31.639 30.300 -0.899 0.000 1.100 57 R HN 0.916 nan 8.270 nan 0.000 0.453 58 Q N 3.234 123.040 119.800 0.009 0.000 2.314 58 Q HA 0.244 4.594 4.340 0.016 0.000 0.259 58 Q C -1.548 174.502 176.000 0.083 0.000 0.951 58 Q CA -0.537 55.323 55.803 0.095 0.000 0.909 58 Q CB 0.831 29.626 28.738 0.094 0.000 1.236 58 Q HN 0.552 nan 8.270 nan 0.000 0.444 59 Y N 2.304 122.661 120.300 0.095 0.000 2.341 59 Y HA 0.346 4.904 4.550 0.014 0.000 0.338 59 Y C -0.337 175.607 175.900 0.074 0.000 0.965 59 Y CA -0.857 57.310 58.100 0.113 0.000 1.108 59 Y CB 1.653 40.158 38.460 0.076 0.000 1.180 59 Y HN 0.608 nan 8.280 nan 0.000 0.458 60 D N 2.295 122.823 120.400 0.214 0.000 2.277 60 D HA 0.224 4.874 4.640 0.016 0.000 0.250 60 D C -0.371 175.999 176.300 0.117 0.000 1.032 60 D CA -0.404 53.676 54.000 0.133 0.000 0.947 60 D CB 1.335 42.188 40.800 0.089 0.000 1.159 60 D HN 0.608 nan 8.370 nan 0.000 0.460 61 Q N -0.423 119.425 119.800 0.080 0.000 2.468 61 Q HA -0.168 4.181 4.340 0.016 0.000 0.289 61 Q C -0.449 175.588 176.000 0.061 0.000 1.299 61 Q CA 0.412 56.253 55.803 0.063 0.000 0.838 61 Q CB -1.084 27.689 28.738 0.058 0.000 1.195 61 Q HN 0.343 nan 8.270 nan 0.000 0.456 62 I N 0.885 121.490 120.570 0.057 0.000 2.440 62 I HA 0.328 4.508 4.170 0.016 0.000 0.294 62 I C 0.368 176.496 176.117 0.018 0.000 0.995 62 I CA -1.037 60.282 61.300 0.031 0.000 1.306 62 I CB 1.125 39.130 38.000 0.007 0.000 1.407 62 I HN 0.258 nan 8.210 nan 0.000 0.501 63 L N 7.879 129.107 121.223 0.008 0.000 2.312 63 L HA 0.617 4.966 4.340 0.016 0.000 0.281 63 L C -0.560 176.309 176.870 -0.001 0.000 1.070 63 L CA 0.083 54.928 54.840 0.008 0.000 0.805 63 L CB 0.987 43.051 42.059 0.009 0.000 1.174 63 L HN 0.561 nan 8.230 nan 0.000 0.434 64 I N 3.107 123.680 120.570 0.005 0.000 2.607 64 I HA 0.429 4.608 4.170 0.016 0.000 0.290 64 I C -1.304 174.822 176.117 0.016 0.000 1.129 64 I CA -0.425 60.877 61.300 0.002 0.000 1.042 64 I CB 1.931 39.927 38.000 -0.006 0.000 1.242 64 I HN 0.716 nan 8.210 nan 0.000 0.421 65 E N 7.861 128.070 120.200 0.015 0.000 2.081 65 E HA 0.476 4.835 4.350 0.016 0.000 0.276 65 E C -1.033 175.587 176.600 0.034 0.000 0.950 65 E CA -0.340 56.078 56.400 0.031 0.000 0.776 65 E CB 1.685 31.398 29.700 0.022 0.000 1.094 65 E HN 0.481 nan 8.360 nan 0.000 0.402 66 I N 2.596 123.197 120.570 0.052 0.000 2.355 66 I HA 0.125 4.305 4.170 0.016 0.000 0.288 66 I C 0.180 176.338 176.117 0.069 0.000 0.999 66 I CA -0.840 60.480 61.300 0.033 0.000 1.163 66 I CB 1.374 39.374 38.000 0.000 0.000 1.316 66 I HN 0.715 nan 8.210 nan 0.000 0.454 67 C N 5.818 125.152 119.300 0.057 0.000 4.165 67 C HA -0.202 4.267 4.460 0.016 0.000 0.299 67 C C 1.648 176.729 174.990 0.152 0.000 1.445 67 C CA 0.976 60.045 59.018 0.086 0.000 2.029 67 C CB -2.307 25.477 27.740 0.073 0.000 1.288 67 C HN 1.298 nan 8.230 nan 0.000 0.752 68 G N -1.064 107.800 108.800 0.106 0.000 2.179 68 G HA2 -0.234 3.735 3.960 0.016 0.000 0.260 68 G HA3 -0.234 3.735 3.960 0.016 0.000 0.260 68 G C -0.067 174.866 174.900 0.055 0.000 0.977 68 G CA 0.564 45.703 45.100 0.066 0.000 0.641 68 G HN 0.908 nan 8.290 nan 0.000 0.533 69 H N 0.523 119.593 119.070 -0.000 0.000 2.517 69 H HA 0.463 5.028 4.556 0.016 0.000 0.317 69 H C -0.010 175.318 175.328 -0.000 0.000 1.080 69 H CA -0.456 55.592 56.048 0.001 0.000 1.301 69 H CB 1.359 31.122 29.762 0.001 0.000 1.425 69 H HN 0.022 nan 8.280 nan 0.000 0.471 70 K N 2.412 122.867 120.400 0.091 0.000 2.205 70 K HA 0.277 4.607 4.320 0.016 0.000 0.279 70 K C -0.601 176.035 176.600 0.061 0.000 1.027 70 K CA -0.387 55.934 56.287 0.056 0.000 0.932 70 K CB 0.964 33.480 32.500 0.027 0.000 1.032 70 K HN 0.412 nan 8.250 nan 0.000 0.466 71 V N 0.178 120.119 119.914 0.045 0.000 3.114 71 V HA 0.642 4.771 4.120 0.016 0.000 0.308 71 V C -0.746 175.364 176.094 0.026 0.000 1.168 71 V CA -1.003 61.319 62.300 0.037 0.000 1.015 71 V CB 1.875 33.718 31.823 0.033 0.000 1.050 71 V HN 0.619 nan 8.190 nan 0.000 0.433 72 I N 1.616 122.201 120.570 0.025 0.000 2.498 72 I HA 0.910 5.089 4.170 0.016 0.000 0.290 72 I C 0.462 176.594 176.117 0.026 0.000 1.032 72 I CA -0.034 61.280 61.300 0.025 0.000 1.073 72 I CB 1.908 39.923 38.000 0.025 0.000 1.251 72 I HN 1.204 nan 8.210 nan 0.000 0.426 73 G N 3.013 111.831 108.800 0.030 0.000 2.430 73 G HA2 0.300 4.270 3.960 0.016 0.000 0.300 73 G HA3 0.300 4.270 3.960 0.016 0.000 0.300 73 G C -1.324 173.603 174.900 0.046 0.000 1.330 73 G CA -0.538 44.582 45.100 0.034 0.000 0.813 73 G HN 0.335 nan 8.290 nan 0.000 0.487 74 T N 0.243 114.827 114.554 0.050 0.000 2.884 74 T HA 0.500 4.860 4.350 0.016 0.000 0.298 74 T C -0.126 174.610 174.700 0.060 0.000 0.998 74 T CA 0.048 62.190 62.100 0.070 0.000 1.124 74 T CB 1.289 70.195 68.868 0.064 0.000 0.931 74 T HN 0.548 nan 8.240 nan 0.000 0.531 75 V N 4.849 124.813 119.914 0.083 0.000 2.588 75 V HA 0.447 4.576 4.120 0.016 0.000 0.304 75 V C -0.242 175.913 176.094 0.101 0.000 1.042 75 V CA -0.891 61.442 62.300 0.054 0.000 0.877 75 V CB 1.754 33.578 31.823 0.002 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.844 126.104 121.223 0.062 0.000 2.322 76 L HA 0.746 5.095 4.340 0.016 0.000 0.279 76 L C -0.729 176.163 176.870 0.036 0.000 1.036 76 L CA -0.797 54.085 54.840 0.070 0.000 0.807 76 L CB 1.908 43.987 42.059 0.033 0.000 1.226 76 L HN 0.330 nan 8.230 nan 0.000 0.433 77 V N 1.492 121.431 119.914 0.042 0.000 2.588 77 V HA 0.956 5.086 4.120 0.016 0.000 0.304 77 V C 0.227 176.296 176.094 -0.043 0.000 1.042 77 V CA -0.238 62.054 62.300 -0.012 0.000 0.877 77 V CB 1.603 33.418 31.823 -0.014 0.000 0.996 77 V HN 1.031 nan 8.190 nan 0.000 0.425 78 G N 4.693 113.465 108.800 -0.046 0.000 2.323 78 G HA2 0.354 4.323 3.960 0.016 0.000 0.291 78 G HA3 0.354 4.323 3.960 0.016 0.000 0.291 78 G C -2.986 171.893 174.900 -0.034 0.000 1.278 78 G CA -0.265 44.807 45.100 -0.046 0.000 0.860 78 G HN 0.411 nan 8.290 nan 0.000 0.504 79 P HA 0.153 nan 4.420 nan 0.000 0.254 79 P C 0.633 177.922 177.300 -0.019 0.000 1.631 79 P CA 0.386 63.474 63.100 -0.020 0.000 0.861 79 P CB -0.394 31.299 31.700 -0.011 0.000 1.663 80 T N 1.345 115.885 114.554 -0.024 0.000 2.926 80 T HA 0.156 4.515 4.350 0.016 0.000 0.307 80 T C -1.285 173.402 174.700 -0.023 0.000 1.059 80 T CA -1.145 60.939 62.100 -0.026 0.000 1.122 80 T CB 0.391 69.240 68.868 -0.030 0.000 0.972 80 T HN -0.017 nan 8.240 nan 0.000 0.545 81 P HA 0.163 nan 4.420 nan 0.000 0.229 81 P C 0.180 177.468 177.300 -0.020 0.000 1.160 81 P CA 0.578 63.667 63.100 -0.019 0.000 0.777 81 P CB 0.308 31.997 31.700 -0.018 0.000 0.814 82 T N -0.737 113.803 114.554 -0.023 0.000 2.932 82 T HA 0.277 4.636 4.350 0.016 0.000 0.318 82 T C -1.161 173.523 174.700 -0.026 0.000 1.265 82 T CA -0.836 61.251 62.100 -0.023 0.000 1.036 82 T CB 0.422 69.276 68.868 -0.022 0.000 1.209 82 T HN -0.327 nan 8.240 nan 0.000 0.484 83 N N 2.121 120.806 118.700 -0.025 0.000 2.468 83 N HA 0.336 5.085 4.740 0.016 0.000 0.265 83 N C -0.222 175.272 175.510 -0.027 0.000 1.199 83 N CA 0.072 53.106 53.050 -0.027 0.000 0.928 83 N CB 0.905 39.376 38.487 -0.026 0.000 1.059 83 N HN 0.581 nan 8.380 nan 0.000 0.467 84 V N 0.296 120.193 119.914 -0.028 0.000 2.638 84 V HA 0.536 4.665 4.120 0.016 0.000 0.306 84 V C -0.393 175.685 176.094 -0.026 0.000 1.052 84 V CA -1.041 61.242 62.300 -0.028 0.000 0.885 84 V CB 1.990 33.794 31.823 -0.032 0.000 0.999 84 V HN 0.253 nan 8.190 nan 0.000 0.424 85 I N 4.527 125.081 120.570 -0.026 0.000 2.304 85 I HA 0.656 4.835 4.170 0.016 0.000 0.291 85 I C 1.017 177.119 176.117 -0.025 0.000 1.018 85 I CA 0.288 61.573 61.300 -0.024 0.000 1.260 85 I CB 0.716 38.701 38.000 -0.026 0.000 1.390 85 I HN 0.950 nan 8.210 nan 0.000 0.475 86 G N 5.590 114.376 108.800 -0.022 0.000 2.557 86 G HA2 0.400 4.369 3.960 0.016 0.000 0.302 86 G HA3 0.400 4.369 3.960 0.016 0.000 0.302 86 G C 0.844 175.733 174.900 -0.018 0.000 1.311 86 G CA -0.561 44.526 45.100 -0.022 0.000 1.030 86 G HN 0.572 nan 8.290 nan 0.000 0.509 87 R N 0.121 120.611 120.500 -0.017 0.000 2.127 87 R HA -0.147 4.202 4.340 0.016 0.000 0.238 87 R C 2.487 178.782 176.300 -0.008 0.000 1.134 87 R CA 1.482 57.575 56.100 -0.013 0.000 0.975 87 R CB -0.221 30.073 30.300 -0.011 0.000 0.865 87 R HN 0.727 nan 8.270 nan 0.000 0.447 88 N N 1.409 120.106 118.700 -0.005 0.000 2.137 88 N HA -0.220 4.529 4.740 0.016 0.000 0.190 88 N C 1.568 177.078 175.510 0.001 0.000 1.017 88 N CA 1.661 54.712 53.050 0.001 0.000 0.859 88 N CB -0.368 38.123 38.487 0.006 0.000 1.002 88 N HN 0.307 nan 8.380 nan 0.000 0.428 89 L N -0.269 120.952 121.223 -0.004 0.000 2.357 89 L HA 0.193 4.542 4.340 0.016 0.000 0.211 89 L C 2.559 179.419 176.870 -0.018 0.000 1.075 89 L CA 0.023 54.859 54.840 -0.006 0.000 0.830 89 L CB -0.212 41.843 42.059 -0.007 0.000 0.996 89 L HN 0.010 nan 8.230 nan 0.000 0.467 90 L N 0.271 121.480 121.223 -0.023 0.000 2.042 90 L HA -0.206 4.143 4.340 0.016 0.000 0.210 90 L C 2.865 179.717 176.870 -0.030 0.000 1.076 90 L CA 2.056 56.875 54.840 -0.035 0.000 0.749 90 L CB -1.027 41.013 42.059 -0.031 0.000 0.893 90 L HN 0.449 nan 8.230 nan 0.000 0.432 91 T N -2.846 111.698 114.554 -0.016 0.000 2.720 91 T HA -0.285 4.075 4.350 0.016 0.000 0.268 91 T C 1.694 176.391 174.700 -0.006 0.000 1.037 91 T CA 1.348 63.442 62.100 -0.009 0.000 1.144 91 T CB -0.456 68.410 68.868 -0.002 0.000 0.864 91 T HN 0.422 nan 8.240 nan 0.000 0.444 92 Q N 0.995 120.794 119.800 -0.002 0.000 2.369 92 Q HA 0.171 4.521 4.340 0.016 0.000 0.206 92 Q C 2.303 178.312 176.000 0.015 0.000 0.963 92 Q CA 1.020 56.829 55.803 0.010 0.000 0.894 92 Q CB -0.487 28.261 28.738 0.016 0.000 0.965 92 Q HN 0.867 nan 8.270 nan 0.000 0.475 93 I N -4.595 115.961 120.570 -0.023 0.000 3.956 93 I HA 0.399 4.578 4.170 0.016 0.000 0.333 93 I C 0.788 176.864 176.117 -0.069 0.000 1.302 93 I CA 0.407 61.668 61.300 -0.065 0.000 1.122 93 I CB 0.313 38.171 38.000 -0.236 0.000 1.013 93 I HN 0.103 nan 8.210 nan 0.000 0.405 94 G N 1.757 110.538 108.800 -0.031 0.000 2.171 94 G HA2 -0.284 3.686 3.960 0.016 0.000 0.238 94 G HA3 -0.284 3.686 3.960 0.016 0.000 0.238 94 G C 0.119 174.999 174.900 -0.034 0.000 1.039 94 G CA 0.038 45.128 45.100 -0.016 0.000 0.759 94 G HN 0.600 nan 8.290 nan 0.000 0.501 95 C N 2.059 121.330 119.300 -0.048 0.000 2.514 95 C HA 0.846 5.315 4.460 0.016 0.000 0.392 95 C C 1.137 176.114 174.990 -0.021 0.000 1.294 95 C CA 0.696 59.686 59.018 -0.046 0.000 1.957 95 C CB -0.233 27.470 27.740 -0.062 0.000 2.541 95 C HN 1.098 nan 8.230 nan 0.000 0.569 96 T N 4.730 119.277 114.554 -0.011 0.000 2.907 96 T HA 0.621 4.980 4.350 0.016 0.000 0.292 96 T C -0.727 173.984 174.700 0.018 0.000 1.043 96 T CA -0.780 61.322 62.100 0.004 0.000 1.003 96 T CB 1.066 69.937 68.868 0.005 0.000 1.084 96 T HN 0.638 nan 8.240 nan 0.000 0.483 97 L N 2.045 123.292 121.223 0.040 0.000 2.334 97 L HA 0.565 4.914 4.340 0.016 0.000 0.277 97 L C -0.313 176.625 176.870 0.113 0.000 1.075 97 L CA -0.740 54.148 54.840 0.080 0.000 0.804 97 L CB 0.964 43.088 42.059 0.109 0.000 1.174 97 L HN 0.757 nan 8.230 nan 0.000 0.438 98 N N 2.748 121.535 118.700 0.146 0.000 2.336 98 N HA 0.700 5.450 4.740 0.016 0.000 0.290 98 N C -1.230 174.424 175.510 0.240 0.000 1.058 98 N CA -0.559 52.559 53.050 0.114 0.000 0.865 98 N CB 1.980 40.497 38.487 0.050 0.000 1.581 98 N HN 0.428 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574