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 1kj4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 1.103 120.918 119.800 0.025 0.000 2.891 2 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 2 Q C -0.976 175.045 176.000 0.035 0.000 0.959 2 Q CA -0.485 55.337 55.803 0.032 0.000 0.707 2 Q CB 0.381 29.144 28.738 0.041 0.000 1.283 2 Q HN 0.284 nan 8.270 nan 0.000 0.480 3 I N 3.564 124.145 120.570 0.018 0.000 2.436 3 I HA 0.098 4.268 4.170 0.000 0.000 0.289 3 I C 1.017 177.151 176.117 0.028 0.000 1.083 3 I CA 0.197 61.500 61.300 0.005 0.000 1.372 3 I CB -0.097 37.885 38.000 -0.030 0.000 1.408 3 I HN 0.531 nan 8.210 nan 0.000 0.516 4 T N 4.304 118.896 114.554 0.063 0.000 2.882 4 T HA 0.528 4.878 4.350 0.000 0.000 0.287 4 T C 0.758 175.484 174.700 0.043 0.000 1.014 4 T CA -0.740 61.440 62.100 0.133 0.000 1.049 4 T CB 1.646 70.714 68.868 0.334 0.000 1.001 4 T HN 0.464 nan 8.240 nan 0.000 0.525 5 L N 1.209 122.483 121.223 0.085 0.000 2.791 5 L HA 0.262 4.602 4.340 0.000 0.000 0.239 5 L C 1.359 178.247 176.870 0.030 0.000 1.203 5 L CA -0.650 54.191 54.840 0.002 0.000 1.002 5 L CB -0.282 41.784 42.059 0.012 0.000 1.295 5 L HN 0.814 nan 8.230 nan 0.000 0.504 6 W N 2.242 123.538 121.300 -0.007 0.000 3.377 6 W HA 0.218 4.878 4.660 0.000 0.000 0.277 6 W C 0.025 176.538 176.519 -0.010 0.000 1.311 6 W CA -0.344 56.996 57.345 -0.009 0.000 1.703 6 W CB -0.717 28.739 29.460 -0.006 0.000 1.095 6 W HN 0.228 nan 8.180 nan 0.000 0.715 7 K N 0.010 120.147 120.400 -0.438 0.000 2.609 7 K HA 0.272 4.592 4.320 0.000 0.000 0.261 7 K C -0.388 176.005 176.600 -0.345 0.000 0.945 7 K CA -0.899 55.116 56.287 -0.453 0.000 0.898 7 K CB 0.383 32.389 32.500 -0.822 0.000 1.349 7 K HN -0.096 nan 8.250 nan 0.000 0.420 8 R N 2.882 123.255 120.500 -0.211 0.000 3.411 8 R HA -0.075 4.265 4.340 0.000 0.000 0.241 8 R C -1.750 174.448 176.300 -0.171 0.000 0.689 8 R CA -0.125 55.881 56.100 -0.156 0.000 1.022 8 R CB -0.409 29.818 30.300 -0.121 0.000 0.958 8 R HN 0.469 nan 8.270 nan 0.000 0.361 9 P HA -0.007 nan 4.420 nan 0.000 0.244 9 P C -0.447 176.792 177.300 -0.102 0.000 1.723 9 P CA 0.359 63.384 63.100 -0.125 0.000 1.110 9 P CB 0.124 31.767 31.700 -0.095 0.000 1.972 10 L N 2.946 124.104 121.223 -0.109 0.000 2.305 10 L HA 0.403 4.743 4.340 0.000 0.000 0.281 10 L C 0.966 177.790 176.870 -0.078 0.000 1.085 10 L CA -0.668 54.120 54.840 -0.086 0.000 0.813 10 L CB 1.557 43.565 42.059 -0.084 0.000 1.157 10 L HN 0.115 nan 8.230 nan 0.000 0.436 11 V N -0.122 119.752 119.914 -0.067 0.000 3.158 11 V HA 0.649 4.769 4.120 0.000 0.000 0.311 11 V C -0.198 175.865 176.094 -0.051 0.000 1.181 11 V CA -0.601 61.663 62.300 -0.060 0.000 1.054 11 V CB 2.128 33.911 31.823 -0.066 0.000 1.085 11 V HN 0.624 nan 8.190 nan 0.000 0.446 12 T N 3.321 117.849 114.554 -0.044 0.000 2.795 12 T HA 0.728 5.078 4.350 0.000 0.000 0.282 12 T C -0.039 174.640 174.700 -0.034 0.000 0.980 12 T CA 0.020 62.098 62.100 -0.036 0.000 1.012 12 T CB 0.785 69.637 68.868 -0.027 0.000 0.936 12 T HN 0.948 nan 8.240 nan 0.000 0.457 13 I N 0.122 120.673 120.570 -0.033 0.000 3.264 13 I HA 0.848 5.018 4.170 0.000 0.000 0.309 13 I C -0.512 175.591 176.117 -0.023 0.000 1.099 13 I CA -1.621 59.662 61.300 -0.029 0.000 0.989 13 I CB 2.151 40.131 38.000 -0.033 0.000 1.250 13 I HN 0.410 nan 8.210 nan 0.000 0.478 14 R N 2.568 123.057 120.500 -0.019 0.000 2.510 14 R HA 0.691 5.031 4.340 0.000 0.000 0.294 14 R C -1.940 174.348 176.300 -0.019 0.000 1.056 14 R CA -0.499 55.591 56.100 -0.017 0.000 0.918 14 R CB 1.811 32.106 30.300 -0.008 0.000 1.187 14 R HN 0.874 nan 8.270 nan 0.000 0.437 15 I N 2.281 122.834 120.570 -0.028 0.000 2.722 15 I HA 0.467 4.637 4.170 0.000 0.000 0.295 15 I C 0.440 176.532 176.117 -0.042 0.000 1.161 15 I CA -0.020 61.259 61.300 -0.035 0.000 1.032 15 I CB 2.168 40.139 38.000 -0.047 0.000 1.244 15 I HN 0.822 nan 8.210 nan 0.000 0.421 16 G N 4.569 113.345 108.800 -0.040 0.000 2.341 16 G HA2 -0.136 3.824 3.960 0.000 0.000 0.292 16 G HA3 -0.136 3.824 3.960 0.000 0.000 0.292 16 G C 0.959 175.841 174.900 -0.031 0.000 1.021 16 G CA 0.547 45.622 45.100 -0.041 0.000 0.905 16 G HN 2.195 nan 8.290 nan 0.000 0.508 17 G N -1.833 106.953 108.800 -0.022 0.000 2.295 17 G HA2 -0.120 3.840 3.960 0.000 0.000 0.287 17 G HA3 -0.120 3.840 3.960 0.000 0.000 0.287 17 G C -0.024 174.864 174.900 -0.020 0.000 1.055 17 G CA 1.086 46.176 45.100 -0.017 0.000 0.922 17 G HN 1.299 nan 8.290 nan 0.000 0.503 18 Q N -1.272 118.514 119.800 -0.024 0.000 2.340 18 Q HA 0.573 4.914 4.340 0.000 0.000 0.276 18 Q C -0.303 175.681 176.000 -0.025 0.000 1.048 18 Q CA -0.895 54.892 55.803 -0.026 0.000 0.832 18 Q CB 2.095 30.813 28.738 -0.034 0.000 1.373 18 Q HN 0.254 nan 8.270 nan 0.000 0.409 19 L N 2.505 123.715 121.223 -0.023 0.000 2.307 19 L HA 0.581 4.921 4.340 0.000 0.000 0.282 19 L C -0.520 176.333 176.870 -0.027 0.000 1.051 19 L CA -0.193 54.634 54.840 -0.023 0.000 0.804 19 L CB 0.980 43.028 42.059 -0.018 0.000 1.197 19 L HN 0.502 nan 8.230 nan 0.000 0.431 20 K N 2.527 122.909 120.400 -0.030 0.000 2.551 20 K HA 0.406 4.726 4.320 0.000 0.000 0.269 20 K C -1.363 175.216 176.600 -0.035 0.000 0.949 20 K CA -0.887 55.380 56.287 -0.034 0.000 0.849 20 K CB 2.614 35.091 32.500 -0.039 0.000 1.411 20 K HN 0.446 nan 8.250 nan 0.000 0.432 21 E N 0.855 121.033 120.200 -0.037 0.000 2.249 21 E HA 0.523 4.873 4.350 0.000 0.000 0.280 21 E C -0.929 175.645 176.600 -0.044 0.000 1.016 21 E CA -0.595 55.781 56.400 -0.041 0.000 0.830 21 E CB 1.650 31.325 29.700 -0.042 0.000 1.081 21 E HN 0.562 nan 8.360 nan 0.000 0.395 22 A N 2.614 125.405 122.820 -0.047 0.000 2.485 22 A HA 0.632 4.952 4.320 0.000 0.000 0.292 22 A C -1.608 175.944 177.584 -0.053 0.000 1.147 22 A CA -0.696 51.312 52.037 -0.048 0.000 0.750 22 A CB 1.186 20.159 19.000 -0.045 0.000 1.331 22 A HN 0.452 nan 8.150 nan 0.000 0.419 23 L N 0.491 121.683 121.223 -0.052 0.000 2.307 23 L HA 0.612 4.952 4.340 0.000 0.000 0.284 23 L C -1.230 175.608 176.870 -0.053 0.000 1.023 23 L CA -0.525 54.281 54.840 -0.056 0.000 0.810 23 L CB 1.273 43.299 42.059 -0.055 0.000 1.231 23 L HN 0.515 nan 8.230 nan 0.000 0.423 24 L N 5.213 126.402 121.223 -0.057 0.000 2.385 24 L HA 0.311 4.651 4.340 0.000 0.000 0.285 24 L C -0.184 176.658 176.870 -0.045 0.000 1.125 24 L CA 0.348 55.157 54.840 -0.051 0.000 0.890 24 L CB -0.640 41.386 42.059 -0.054 0.000 1.251 24 L HN 0.599 nan 8.230 nan 0.000 0.445 25 N N 0.528 119.205 118.700 -0.040 0.000 2.546 25 N HA 0.124 4.864 4.740 0.000 0.000 0.238 25 N C 1.075 176.567 175.510 -0.029 0.000 0.984 25 N CA -0.084 52.944 53.050 -0.037 0.000 0.935 25 N CB 0.963 39.427 38.487 -0.039 0.000 1.122 25 N HN 0.521 nan 8.380 nan 0.000 0.510 26 T N -0.801 113.738 114.554 -0.025 0.000 3.113 26 T HA 0.058 4.408 4.350 0.000 0.000 0.263 26 T C 1.475 176.165 174.700 -0.018 0.000 1.143 26 T CA 0.588 62.678 62.100 -0.017 0.000 1.090 26 T CB -0.086 68.776 68.868 -0.010 0.000 0.922 26 T HN 0.382 nan 8.240 nan 0.000 0.521 27 G N 0.365 109.150 108.800 -0.025 0.000 3.042 27 G HA2 0.550 4.510 3.960 0.000 0.000 0.212 27 G HA3 0.550 4.510 3.960 0.000 0.000 0.212 27 G C 0.408 175.291 174.900 -0.029 0.000 1.166 27 G CA 0.043 45.126 45.100 -0.028 0.000 0.767 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N -0.078 122.726 122.820 -0.028 0.000 2.325 28 A HA 0.610 4.930 4.320 0.000 0.000 0.333 28 A C 0.477 178.051 177.584 -0.017 0.000 1.155 28 A CA -0.508 51.512 52.037 -0.028 0.000 0.814 28 A CB 1.219 20.200 19.000 -0.032 0.000 1.206 28 A HN 0.023 nan 8.150 nan 0.000 0.482 29 D N 0.117 120.509 120.400 -0.014 0.000 2.259 29 D HA 0.019 4.659 4.640 0.000 0.000 0.216 29 D C -0.092 176.209 176.300 0.002 0.000 0.961 29 D CA 1.048 55.046 54.000 -0.003 0.000 0.878 29 D CB 0.262 41.063 40.800 0.002 0.000 1.009 29 D HN 0.606 nan 8.370 nan 0.000 0.490 30 D N 0.124 120.525 120.400 0.001 0.000 2.564 30 D HA 0.271 4.911 4.640 0.000 0.000 0.273 30 D C -0.278 176.022 176.300 0.001 0.000 1.192 30 D CA -0.098 53.907 54.000 0.008 0.000 1.080 30 D CB 1.326 42.137 40.800 0.017 0.000 1.160 30 D HN -0.241 nan 8.370 nan 0.000 0.607 31 T N 0.555 115.113 114.554 0.006 0.000 2.791 31 T HA 0.424 4.774 4.350 0.000 0.000 0.288 31 T C -0.396 174.303 174.700 -0.002 0.000 0.999 31 T CA -0.536 61.562 62.100 -0.002 0.000 0.952 31 T CB 1.007 69.874 68.868 -0.001 0.000 0.938 31 T HN 0.018 nan 8.240 nan 0.000 0.444 32 V N 5.691 125.597 119.914 -0.014 0.000 2.409 32 V HA 0.546 4.666 4.120 0.000 0.000 0.291 32 V C -0.216 175.860 176.094 -0.029 0.000 1.020 32 V CA -0.862 61.428 62.300 -0.017 0.000 0.848 32 V CB 1.317 33.126 31.823 -0.022 0.000 0.990 32 V HN 0.720 nan 8.190 nan 0.000 0.430 33 L N 2.918 124.120 121.223 -0.035 0.000 2.330 33 L HA 0.599 4.939 4.340 0.000 0.000 0.271 33 L C 0.420 177.259 176.870 -0.052 0.000 1.013 33 L CA -0.824 53.988 54.840 -0.047 0.000 0.816 33 L CB 2.073 44.096 42.059 -0.061 0.000 1.287 33 L HN 0.594 nan 8.230 nan 0.000 0.435 34 E N 0.934 121.102 120.200 -0.052 0.000 2.418 34 E HA 0.006 4.356 4.350 0.000 0.000 0.261 34 E C -0.401 176.161 176.600 -0.063 0.000 1.070 34 E CA -0.434 55.935 56.400 -0.051 0.000 0.931 34 E CB 0.489 30.162 29.700 -0.046 0.000 0.954 34 E HN 0.316 nan 8.360 nan 0.000 0.439 35 E N 2.150 122.314 120.200 -0.061 0.000 2.820 35 E HA -0.115 4.235 4.350 0.000 0.000 0.251 35 E C -0.133 176.420 176.600 -0.079 0.000 0.944 35 E CA 1.081 57.438 56.400 -0.072 0.000 0.955 35 E CB -0.036 29.627 29.700 -0.062 0.000 0.904 35 E HN 0.416 nan 8.360 nan 0.000 0.513 36 M N 1.602 121.140 119.600 -0.104 0.000 2.833 36 M HA 0.375 4.855 4.480 0.000 0.000 0.270 36 M C -1.330 174.884 176.300 -0.143 0.000 1.209 36 M CA -0.844 54.390 55.300 -0.110 0.000 0.826 36 M CB 1.692 34.223 32.600 -0.114 0.000 1.657 36 M HN 0.035 nan 8.290 nan 0.000 0.492 37 N N 0.754 119.380 118.700 -0.123 0.000 2.425 37 N HA 0.711 5.451 4.740 0.000 0.000 0.268 37 N C -1.793 173.612 175.510 -0.174 0.000 0.991 37 N CA -0.478 52.500 53.050 -0.120 0.000 0.931 37 N CB 1.202 39.659 38.487 -0.050 0.000 1.130 37 N HN 0.471 nan 8.380 nan 0.000 0.493 38 L N 3.637 124.681 121.223 -0.299 0.000 2.341 38 L HA 0.664 5.004 4.340 0.000 0.000 0.267 38 L C -2.064 174.772 176.870 -0.057 0.000 1.009 38 L CA -1.886 52.750 54.840 -0.339 0.000 0.819 38 L CB 2.074 43.643 42.059 -0.816 0.000 1.323 38 L HN 0.405 nan 8.230 nan 0.000 0.425 39 P HA 0.515 nan 4.420 nan 0.000 0.282 39 P C -0.229 177.238 177.300 0.279 0.000 1.249 39 P CA 0.078 63.274 63.100 0.160 0.000 0.806 39 P CB 1.836 33.587 31.700 0.085 0.000 0.984 40 G N -0.420 108.537 108.800 0.261 0.000 2.422 40 G HA2 0.342 4.302 3.960 0.000 0.000 0.607 40 G HA3 0.342 4.302 3.960 0.000 0.000 0.607 40 G C -0.935 174.067 174.900 0.170 0.000 1.270 40 G CA -0.275 44.953 45.100 0.213 0.000 0.992 40 G HN 0.667 nan 8.290 nan 0.000 0.499 41 K N -0.253 120.166 120.400 0.032 0.000 2.156 41 K HA 0.753 5.073 4.320 0.000 0.000 0.271 41 K C 0.061 176.526 176.600 -0.224 0.000 0.995 41 K CA 0.226 56.425 56.287 -0.146 0.000 0.890 41 K CB 1.009 33.414 32.500 -0.159 0.000 1.073 41 K HN 1.770 nan 8.250 nan 0.000 0.454 42 W N -0.977 120.085 121.300 -0.398 0.000 2.950 42 W HA 0.791 5.451 4.660 0.000 0.000 0.340 42 W C -0.423 175.936 176.519 -0.267 0.000 1.139 42 W CA -0.948 56.078 57.345 -0.532 0.000 1.188 42 W CB 0.502 29.317 29.460 -1.076 0.000 1.426 42 W HN 0.827 nan 8.180 nan 0.000 0.531 43 K N 2.086 122.531 120.400 0.076 0.000 2.318 43 K HA 0.732 5.053 4.320 0.000 0.000 0.249 43 K C -3.071 173.696 176.600 0.279 0.000 0.942 43 K CA -1.667 54.643 56.287 0.038 0.000 0.808 43 K CB 1.161 33.642 32.500 -0.032 0.000 1.189 43 K HN 0.328 nan 8.250 nan 0.000 0.428 44 P HA 0.346 nan 4.420 nan 0.000 0.271 44 P C -0.862 176.524 177.300 0.144 0.000 1.233 44 P CA -0.236 63.016 63.100 0.253 0.000 0.789 44 P CB 0.491 32.317 31.700 0.210 0.000 0.951 45 K N 0.776 121.250 120.400 0.124 0.000 2.636 45 K HA 0.321 4.641 4.320 0.000 0.000 0.268 45 K C -1.637 175.029 176.600 0.111 0.000 0.958 45 K CA -0.547 55.802 56.287 0.103 0.000 0.875 45 K CB 0.809 33.367 32.500 0.097 0.000 1.382 45 K HN 0.281 nan 8.250 nan 0.000 0.405 46 M N 5.514 125.193 119.600 0.132 0.000 2.238 46 M HA 0.457 4.938 4.480 0.000 0.000 0.350 46 M C -0.103 176.356 176.300 0.264 0.000 1.138 46 M CA -0.697 54.729 55.300 0.210 0.000 1.040 46 M CB 0.587 33.312 32.600 0.209 0.000 1.639 46 M HN 0.559 nan 8.290 nan 0.000 0.451 47 I N -0.312 120.378 120.570 0.200 0.000 2.689 47 I HA 1.042 5.212 4.170 0.000 0.000 0.299 47 I C -0.207 175.761 176.117 -0.247 0.000 1.059 47 I CA -0.724 60.599 61.300 0.039 0.000 1.055 47 I CB 2.404 40.400 38.000 -0.007 0.000 1.243 47 I HN 0.642 nan 8.210 nan 0.000 0.425 48 G N 2.065 110.471 108.800 -0.656 0.000 2.672 48 G HA2 0.829 4.789 3.960 0.000 0.000 0.292 48 G HA3 0.829 4.789 3.960 0.000 0.000 0.292 48 G C -0.990 173.532 174.900 -0.629 0.000 1.375 48 G CA -0.505 43.857 45.100 -1.229 0.000 0.890 48 G HN 1.121 nan 8.290 nan 0.000 0.476 49 G N -1.132 107.382 108.800 -0.478 0.000 2.664 49 G HA2 0.475 4.435 3.960 0.000 0.000 0.303 49 G HA3 0.475 4.435 3.960 0.000 0.000 0.303 49 G C -1.013 173.783 174.900 -0.174 0.000 1.243 49 G CA -0.901 44.051 45.100 -0.247 0.000 0.826 49 G HN 0.711 nan 8.290 nan 0.000 0.498 50 I N 1.726 122.233 120.570 -0.104 0.000 2.598 50 I HA 0.332 4.502 4.170 0.000 0.000 0.284 50 I C 1.468 177.551 176.117 -0.057 0.000 1.140 50 I CA 2.054 63.316 61.300 -0.063 0.000 1.420 50 I CB 0.787 38.760 38.000 -0.045 0.000 1.387 50 I HN 1.193 nan 8.210 nan 0.000 0.553 51 G N 3.607 112.388 108.800 -0.032 0.000 2.278 51 G HA2 0.014 3.974 3.960 0.000 0.000 0.210 51 G HA3 0.014 3.974 3.960 0.000 0.000 0.210 51 G C 0.406 175.309 174.900 0.005 0.000 1.000 51 G CA -0.242 44.849 45.100 -0.015 0.000 0.635 51 G HN 1.433 nan 8.290 nan 0.000 0.495 52 G N -1.185 107.606 108.800 -0.015 0.000 2.270 52 G HA2 0.462 4.422 3.960 0.000 0.000 0.268 52 G HA3 0.462 4.422 3.960 0.000 0.000 0.268 52 G C -0.958 173.908 174.900 -0.057 0.000 1.312 52 G CA -0.137 45.008 45.100 0.075 0.000 1.050 52 G HN 1.036 nan 8.290 nan 0.000 0.474 53 F N 0.634 120.584 119.950 0.000 0.000 2.538 53 F HA 0.841 5.368 4.527 0.000 0.000 0.325 53 F C 0.825 176.625 175.800 0.001 0.000 1.066 53 F CA -0.624 57.377 58.000 0.002 0.000 0.946 53 F CB 2.016 41.019 39.000 0.004 0.000 1.199 53 F HN 0.635 nan 8.300 nan 0.000 0.473 54 I N -1.367 119.296 120.570 0.154 0.000 2.619 54 I HA 0.760 4.930 4.170 0.000 0.000 0.292 54 I C -0.728 175.445 176.117 0.095 0.000 1.100 54 I CA -1.199 60.154 61.300 0.088 0.000 1.043 54 I CB 1.488 39.503 38.000 0.026 0.000 1.239 54 I HN 0.530 nan 8.210 nan 0.000 0.420 55 K N 5.140 125.584 120.400 0.073 0.000 2.297 55 K HA 0.700 5.020 4.320 0.000 0.000 0.286 55 K C -0.382 176.238 176.600 0.033 0.000 1.053 55 K CA -0.016 56.310 56.287 0.066 0.000 0.940 55 K CB 0.819 33.354 32.500 0.057 0.000 1.019 55 K HN 0.956 nan 8.250 nan 0.000 0.475 56 V N -1.134 118.805 119.914 0.041 0.000 3.113 56 V HA 0.745 4.865 4.120 0.000 0.000 0.316 56 V C -0.314 175.788 176.094 0.013 0.000 1.125 56 V CA -1.437 60.871 62.300 0.013 0.000 1.026 56 V CB 1.954 33.794 31.823 0.029 0.000 1.080 56 V HN 0.821 nan 8.190 nan 0.000 0.444 57 R N 1.503 121.981 120.500 -0.036 0.000 2.338 57 R HA 0.468 4.808 4.340 0.000 0.000 0.317 57 R C -0.708 175.676 176.300 0.140 0.000 0.968 57 R CA -0.439 55.623 56.100 -0.063 0.000 0.849 57 R CB 1.767 31.761 30.300 -0.511 0.000 1.128 57 R HN 0.892 nan 8.270 nan 0.000 0.448 58 Q N 3.400 123.309 119.800 0.182 0.000 2.314 58 Q HA 0.241 4.581 4.340 0.000 0.000 0.259 58 Q C -1.493 174.590 176.000 0.138 0.000 0.951 58 Q CA -0.486 55.428 55.803 0.186 0.000 0.909 58 Q CB 0.850 29.668 28.738 0.133 0.000 1.236 58 Q HN 0.497 nan 8.270 nan 0.000 0.444 59 Y N 2.041 122.415 120.300 0.124 0.000 2.393 59 Y HA 0.340 4.890 4.550 0.000 0.000 0.341 59 Y C -0.595 175.350 175.900 0.076 0.000 0.988 59 Y CA -0.798 57.375 58.100 0.122 0.000 1.078 59 Y CB 1.903 40.421 38.460 0.096 0.000 1.203 59 Y HN 0.662 nan 8.280 nan 0.000 0.453 60 D N 0.052 120.569 120.400 0.195 0.000 2.326 60 D HA 0.457 5.097 4.640 0.000 0.000 0.248 60 D C -0.033 176.332 176.300 0.109 0.000 1.001 60 D CA 0.180 54.253 54.000 0.122 0.000 0.961 60 D CB 0.981 41.826 40.800 0.076 0.000 1.183 60 D HN 0.624 nan 8.370 nan 0.000 0.502 61 Q N 0.197 120.042 119.800 0.075 0.000 2.435 61 Q HA -0.184 4.156 4.340 0.000 0.000 0.286 61 Q C -0.168 175.868 176.000 0.060 0.000 1.229 61 Q CA 0.826 56.664 55.803 0.059 0.000 0.884 61 Q CB -2.331 26.437 28.738 0.050 0.000 1.245 61 Q HN 0.385 nan 8.270 nan 0.000 0.488 62 I N 0.304 120.912 120.570 0.064 0.000 2.416 62 I HA 0.307 4.477 4.170 0.000 0.000 0.288 62 I C -2.217 173.915 176.117 0.024 0.000 1.051 62 I CA -2.617 58.710 61.300 0.044 0.000 1.375 62 I CB 1.205 39.224 38.000 0.031 0.000 1.407 62 I HN 0.119 nan 8.210 nan 0.000 0.516 63 P HA 0.239 nan 4.420 nan 0.000 0.281 63 P C -0.479 176.823 177.300 0.004 0.000 1.286 63 P CA -0.021 63.087 63.100 0.013 0.000 0.772 63 P CB 0.890 32.597 31.700 0.013 0.000 0.862 64 V N 3.007 122.925 119.914 0.007 0.000 3.019 64 V HA 0.457 4.577 4.120 0.000 0.000 0.317 64 V C 0.261 176.361 176.094 0.010 0.000 1.094 64 V CA -0.608 61.692 62.300 0.000 0.000 1.000 64 V CB 2.282 34.103 31.823 -0.005 0.000 1.060 64 V HN 0.438 nan 8.190 nan 0.000 0.443 65 E N 1.697 121.901 120.200 0.006 0.000 3.132 65 E HA 0.396 4.746 4.350 0.000 0.000 0.241 65 E C -1.054 175.549 176.600 0.005 0.000 1.196 65 E CA -0.373 56.039 56.400 0.020 0.000 0.869 65 E CB 0.831 30.544 29.700 0.022 0.000 1.387 65 E HN 0.621 nan 8.360 nan 0.000 0.393 66 I N 1.981 122.545 120.570 -0.010 0.000 2.668 66 I HA -0.127 4.043 4.170 0.000 0.000 0.285 66 I C 1.399 177.468 176.117 -0.081 0.000 1.168 66 I CA -0.084 61.185 61.300 -0.052 0.000 1.424 66 I CB 0.379 38.333 38.000 -0.076 0.000 1.377 66 I HN 0.648 nan 8.210 nan 0.000 0.560 67 C N 6.457 125.715 119.300 -0.070 0.000 3.586 67 C HA -0.237 4.223 4.460 0.000 0.000 0.274 67 C C 1.514 176.483 174.990 -0.034 0.000 1.486 67 C CA 0.985 59.965 59.018 -0.064 0.000 1.989 67 C CB -2.468 25.216 27.740 -0.093 0.000 1.292 67 C HN 1.260 nan 8.230 nan 0.000 0.619 68 G N -1.245 107.578 108.800 0.037 0.000 2.296 68 G HA2 -0.079 3.882 3.960 0.000 0.000 0.188 68 G HA3 -0.079 3.882 3.960 0.000 0.000 0.188 68 G C -0.168 174.957 174.900 0.374 0.000 1.000 68 G CA 0.235 45.442 45.100 0.178 0.000 0.672 68 G HN 0.862 nan 8.290 nan 0.000 0.483 69 H N 0.668 119.735 119.070 -0.004 0.000 2.621 69 H HA 0.702 5.258 4.556 0.000 0.000 0.360 69 H C 0.441 175.768 175.328 -0.002 0.000 1.163 69 H CA -0.527 55.520 56.048 -0.002 0.000 1.194 69 H CB 1.493 31.254 29.762 -0.001 0.000 1.649 69 H HN 0.444 nan 8.280 nan 0.000 0.532 70 K N 0.633 121.108 120.400 0.124 0.000 2.138 70 K HA 0.704 5.024 4.320 0.000 0.000 0.251 70 K C -0.201 176.438 176.600 0.065 0.000 1.015 70 K CA -0.045 56.282 56.287 0.066 0.000 0.917 70 K CB 0.553 33.075 32.500 0.036 0.000 1.021 70 K HN 0.868 nan 8.250 nan 0.000 0.485 71 A N 0.837 123.682 122.820 0.042 0.000 2.246 71 A HA 0.458 4.778 4.320 0.000 0.000 0.302 71 A C -0.691 176.908 177.584 0.025 0.000 0.999 71 A CA -0.218 51.840 52.037 0.034 0.000 0.998 71 A CB -0.480 18.540 19.000 0.034 0.000 1.183 71 A HN 1.720 nan 8.150 nan 0.000 0.351 72 I N 0.800 121.385 120.570 0.025 0.000 2.493 72 I HA 1.011 5.181 4.170 0.000 0.000 0.298 72 I C 0.363 176.497 176.117 0.028 0.000 0.998 72 I CA 0.049 61.364 61.300 0.026 0.000 1.137 72 I CB 2.118 40.133 38.000 0.026 0.000 1.310 72 I HN 0.989 nan 8.210 nan 0.000 0.445 73 G N 3.841 112.661 108.800 0.033 0.000 2.795 73 G HA2 0.398 4.358 3.960 0.000 0.000 0.127 73 G HA3 0.398 4.358 3.960 0.000 0.000 0.127 73 G C -1.153 173.777 174.900 0.050 0.000 1.203 73 G CA -0.359 44.763 45.100 0.036 0.000 1.145 73 G HN 0.575 nan 8.290 nan 0.000 0.580 74 T N 0.812 115.397 114.554 0.051 0.000 2.786 74 T HA 0.595 4.945 4.350 0.000 0.000 0.283 74 T C -0.895 173.845 174.700 0.068 0.000 0.992 74 T CA -0.174 61.969 62.100 0.071 0.000 0.954 74 T CB 1.709 70.617 68.868 0.066 0.000 0.934 74 T HN 0.432 nan 8.240 nan 0.000 0.440 75 V N 5.143 125.112 119.914 0.091 0.000 2.384 75 V HA 0.426 4.546 4.120 0.000 0.000 0.287 75 V C -0.672 175.490 176.094 0.113 0.000 1.020 75 V CA -0.920 61.418 62.300 0.064 0.000 0.850 75 V CB 1.185 33.015 31.823 0.012 0.000 0.987 75 V HN 0.637 nan 8.190 nan 0.000 0.436 76 L N 6.038 127.308 121.223 0.079 0.000 2.289 76 L HA 0.576 4.916 4.340 0.000 0.000 0.285 76 L C -0.042 176.856 176.870 0.047 0.000 1.049 76 L CA -0.078 54.818 54.840 0.094 0.000 0.804 76 L CB 1.548 43.644 42.059 0.062 0.000 1.195 76 L HN 0.359 nan 8.230 nan 0.000 0.428 77 V N 2.466 122.413 119.914 0.055 0.000 2.409 77 V HA 0.964 5.084 4.120 0.000 0.000 0.291 77 V C 0.391 176.463 176.094 -0.037 0.000 1.020 77 V CA -0.180 62.109 62.300 -0.018 0.000 0.848 77 V CB 1.063 32.847 31.823 -0.065 0.000 0.990 77 V HN 0.936 nan 8.190 nan 0.000 0.430 78 G N 4.961 113.736 108.800 -0.042 0.000 2.554 78 G HA2 0.523 4.483 3.960 0.000 0.000 0.306 78 G HA3 0.523 4.483 3.960 0.000 0.000 0.306 78 G C -3.035 171.842 174.900 -0.039 0.000 1.320 78 G CA -0.664 44.409 45.100 -0.044 0.000 0.800 78 G HN 0.379 nan 8.290 nan 0.000 0.481 79 P HA 0.148 nan 4.420 nan 0.000 0.231 79 P C 0.118 177.402 177.300 -0.025 0.000 1.756 79 P CA 0.435 63.520 63.100 -0.026 0.000 0.990 79 P CB -0.255 31.434 31.700 -0.018 0.000 1.973 80 T N 1.902 116.437 114.554 -0.031 0.000 2.882 80 T HA 0.297 4.647 4.350 0.000 0.000 0.287 80 T C -1.022 173.659 174.700 -0.033 0.000 0.992 80 T CA -2.088 59.992 62.100 -0.033 0.000 1.076 80 T CB 0.848 69.695 68.868 -0.036 0.000 0.961 80 T HN 0.071 nan 8.240 nan 0.000 0.490 81 P HA 0.060 nan 4.420 nan 0.000 0.226 81 P C 0.220 177.500 177.300 -0.034 0.000 1.153 81 P CA 0.626 63.707 63.100 -0.031 0.000 0.777 81 P CB -0.097 31.584 31.700 -0.030 0.000 0.794 82 V N -4.297 115.595 119.914 -0.037 0.000 3.120 82 V HA 0.508 4.628 4.120 0.000 0.000 0.303 82 V C -1.040 175.029 176.094 -0.041 0.000 1.238 82 V CA -1.408 60.868 62.300 -0.039 0.000 1.008 82 V CB 1.754 33.553 31.823 -0.041 0.000 1.064 82 V HN -0.216 nan 8.190 nan 0.000 0.434 83 N N 2.110 120.785 118.700 -0.042 0.000 2.518 83 N HA 0.615 5.356 4.740 0.000 0.000 0.266 83 N C -0.770 174.715 175.510 -0.042 0.000 1.196 83 N CA 0.152 53.177 53.050 -0.042 0.000 0.947 83 N CB 1.317 39.778 38.487 -0.043 0.000 1.098 83 N HN 0.760 nan 8.380 nan 0.000 0.450 84 I N 2.200 122.746 120.570 -0.039 0.000 2.569 84 I HA 0.362 4.532 4.170 0.000 0.000 0.290 84 I C -0.296 175.801 176.117 -0.034 0.000 1.088 84 I CA -0.567 60.710 61.300 -0.038 0.000 1.047 84 I CB 2.015 39.992 38.000 -0.039 0.000 1.237 84 I HN 0.212 nan 8.210 nan 0.000 0.421 85 I N 5.000 125.550 120.570 -0.035 0.000 2.312 85 I HA 0.368 4.539 4.170 0.000 0.000 0.290 85 I C 0.903 177.004 176.117 -0.026 0.000 1.008 85 I CA -0.111 61.171 61.300 -0.030 0.000 1.226 85 I CB 1.433 39.412 38.000 -0.035 0.000 1.371 85 I HN 0.686 nan 8.210 nan 0.000 0.468 86 G N 5.054 113.843 108.800 -0.018 0.000 2.535 86 G HA2 0.251 4.211 3.960 0.000 0.000 0.282 86 G HA3 0.251 4.211 3.960 0.000 0.000 0.282 86 G C 0.719 175.614 174.900 -0.010 0.000 1.350 86 G CA -0.506 44.585 45.100 -0.014 0.000 1.039 86 G HN 0.635 nan 8.290 nan 0.000 0.509 87 R N 0.191 120.688 120.500 -0.006 0.000 2.280 87 R HA -0.073 4.267 4.340 0.000 0.000 0.207 87 R C 2.113 178.416 176.300 0.005 0.000 1.043 87 R CA 0.971 57.071 56.100 -0.000 0.000 1.006 87 R CB -0.059 30.242 30.300 0.002 0.000 0.885 87 R HN 0.664 nan 8.270 nan 0.000 0.467 88 N N 0.851 119.555 118.700 0.006 0.000 2.250 88 N HA -0.135 4.605 4.740 0.000 0.000 0.181 88 N C 1.406 176.923 175.510 0.011 0.000 1.017 88 N CA 1.185 54.242 53.050 0.011 0.000 0.866 88 N CB -0.002 38.495 38.487 0.015 0.000 0.985 88 N HN 0.150 nan 8.380 nan 0.000 0.429 89 L N 0.522 121.748 121.223 0.006 0.000 2.408 89 L HA 0.301 4.641 4.340 0.000 0.000 0.215 89 L C 2.460 179.330 176.870 0.001 0.000 1.081 89 L CA 0.241 55.085 54.840 0.005 0.000 0.840 89 L CB -0.357 41.702 42.059 -0.000 0.000 1.002 89 L HN 0.043 nan 8.230 nan 0.000 0.468 90 L N -0.585 120.636 121.223 -0.005 0.000 2.079 90 L HA -0.236 4.104 4.340 0.000 0.000 0.210 90 L C 2.565 179.437 176.870 0.003 0.000 1.081 90 L CA 1.952 56.787 54.840 -0.009 0.000 0.752 90 L CB -0.902 41.151 42.059 -0.010 0.000 0.896 90 L HN 0.477 nan 8.230 nan 0.000 0.433 91 T N -3.808 110.752 114.554 0.009 0.000 2.777 91 T HA -0.225 4.125 4.350 0.000 0.000 0.266 91 T C 1.773 176.487 174.700 0.023 0.000 1.040 91 T CA 0.841 62.951 62.100 0.016 0.000 1.141 91 T CB -0.330 68.548 68.868 0.016 0.000 0.868 91 T HN 0.317 nan 8.240 nan 0.000 0.444 92 Q N 1.018 120.832 119.800 0.023 0.000 2.197 92 Q HA -0.029 4.311 4.340 0.000 0.000 0.207 92 Q C 2.037 178.066 176.000 0.048 0.000 0.984 92 Q CA 1.467 57.289 55.803 0.031 0.000 0.869 92 Q CB -0.499 28.256 28.738 0.028 0.000 0.906 92 Q HN 0.868 nan 8.270 nan 0.000 0.426 93 I N -3.711 116.888 120.570 0.048 0.000 3.874 93 I HA 0.378 4.548 4.170 0.000 0.000 0.331 93 I C 0.542 176.710 176.117 0.086 0.000 1.489 93 I CA 0.037 61.392 61.300 0.092 0.000 1.187 93 I CB -0.304 37.719 38.000 0.038 0.000 1.150 93 I HN 0.051 nan 8.210 nan 0.000 0.412 94 G N 1.839 110.673 108.800 0.056 0.000 2.393 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.299 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.299 94 G C 0.119 175.040 174.900 0.036 0.000 0.990 94 G CA 0.330 45.457 45.100 0.046 0.000 1.118 94 G HN 0.661 nan 8.290 nan 0.000 0.513 95 C N 0.950 120.262 119.300 0.020 0.000 2.405 95 C HA 0.959 5.419 4.460 0.000 0.000 0.365 95 C C 0.989 175.989 174.990 0.017 0.000 1.233 95 C CA 0.713 59.737 59.018 0.010 0.000 2.230 95 C CB 0.730 28.465 27.740 -0.009 0.000 2.443 95 C HN 1.292 nan 8.230 nan 0.000 0.556 96 T N 3.088 117.654 114.554 0.020 0.000 2.792 96 T HA 0.560 4.910 4.350 0.000 0.000 0.303 96 T C -1.233 173.494 174.700 0.045 0.000 1.310 96 T CA -0.755 61.363 62.100 0.031 0.000 1.007 96 T CB 0.775 69.660 68.868 0.029 0.000 1.335 96 T HN 0.597 nan 8.240 nan 0.000 0.504 97 L N 1.753 123.017 121.223 0.068 0.000 2.296 97 L HA 0.630 4.970 4.340 0.000 0.000 0.286 97 L C -0.854 176.104 176.870 0.147 0.000 1.023 97 L CA -0.810 54.098 54.840 0.113 0.000 0.812 97 L CB 1.332 43.472 42.059 0.136 0.000 1.223 97 L HN 0.703 nan 8.230 nan 0.000 0.421 98 N N 3.762 122.556 118.700 0.157 0.000 2.480 98 N HA 0.598 5.338 4.740 0.000 0.000 0.289 98 N C -1.108 174.511 175.510 0.182 0.000 1.073 98 N CA -0.484 52.626 53.050 0.100 0.000 0.885 98 N CB 1.592 40.099 38.487 0.033 0.000 1.421 98 N HN 0.349 nan 8.380 nan 0.000 0.503 99 F N 0.000 119.957 119.950 0.012 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 58.008 58.000 0.013 0.000 1.383 99 F CB 0.000 39.008 39.000 0.013 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574