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 2zjq_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRKLRTRRKV RTTTAASGRL RLSVYRSSKH IYAQIIDDSR GQTLAAASSA DATA SEQUENCE ALKSGNKTDT AAAVGKALAA AAAEKGIKQV VFDRGSYKYH GRVKALADAA DATA SEQUENCE REGG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.100 56.100 0.001 0.000 0.921 8 R CB 0.000 30.305 30.300 0.008 0.000 0.687 9 R N 2.096 122.592 120.500 -0.006 0.000 2.189 9 R HA 0.157 4.497 4.340 -0.000 0.000 0.218 9 R C 1.720 178.008 176.300 -0.019 0.000 1.074 9 R CA 1.034 57.126 56.100 -0.014 0.000 0.991 9 R CB -0.136 30.159 30.300 -0.008 0.000 0.883 9 R HN 0.181 nan 8.270 nan 0.000 0.457 10 K N 1.176 121.568 120.400 -0.014 0.000 2.015 10 K HA -0.229 4.091 4.320 -0.000 0.000 0.220 10 K C 2.036 178.624 176.600 -0.021 0.000 1.055 10 K CA 1.775 58.054 56.287 -0.014 0.000 0.951 10 K CB -0.501 31.993 32.500 -0.010 0.000 0.725 10 K HN 0.135 nan 8.250 nan 0.000 0.449 11 L N 0.708 121.917 121.223 -0.024 0.000 2.054 11 L HA -0.339 4.001 4.340 -0.000 0.000 0.220 11 L C 2.825 179.667 176.870 -0.048 0.000 1.081 11 L CA 2.062 56.883 54.840 -0.033 0.000 0.780 11 L CB -0.555 41.482 42.059 -0.037 0.000 0.893 11 L HN 0.381 nan 8.230 nan 0.000 0.438 12 R N -0.378 120.086 120.500 -0.061 0.000 2.062 12 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 12 R C 2.151 178.428 176.300 -0.039 0.000 1.125 12 R CA 1.778 57.835 56.100 -0.071 0.000 0.966 12 R CB -1.104 29.144 30.300 -0.087 0.000 0.861 12 R HN 0.364 nan 8.270 nan 0.000 0.433 13 T N -0.168 114.368 114.554 -0.029 0.000 2.788 13 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 13 T C 1.932 176.624 174.700 -0.014 0.000 1.044 13 T CA 1.330 63.418 62.100 -0.019 0.000 1.139 13 T CB -0.317 68.542 68.868 -0.015 0.000 0.867 13 T HN 0.378 nan 8.240 nan 0.000 0.454 14 R N 0.567 121.057 120.500 -0.016 0.000 2.075 14 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 14 R C 2.897 179.191 176.300 -0.010 0.000 1.126 14 R CA 0.770 56.863 56.100 -0.012 0.000 0.963 14 R CB -0.257 30.035 30.300 -0.013 0.000 0.858 14 R HN 0.172 nan 8.270 nan 0.000 0.435 15 R N 1.579 122.071 120.500 -0.014 0.000 2.070 15 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 15 R C 2.092 178.396 176.300 0.007 0.000 1.147 15 R CA 1.416 57.513 56.100 -0.005 0.000 0.924 15 R CB -0.507 29.788 30.300 -0.009 0.000 0.827 15 R HN 0.178 nan 8.270 nan 0.000 0.431 16 K N 0.125 120.526 120.400 0.001 0.000 2.030 16 K HA -0.211 4.109 4.320 -0.000 0.000 0.222 16 K C 2.018 178.624 176.600 0.010 0.000 1.056 16 K CA 2.138 58.429 56.287 0.008 0.000 0.957 16 K CB -0.869 31.629 32.500 -0.004 0.000 0.727 16 K HN 0.048 nan 8.250 nan 0.000 0.452 17 V N 1.741 121.656 119.914 0.002 0.000 2.282 17 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 17 V C 2.440 178.538 176.094 0.008 0.000 1.057 17 V CA 2.006 64.307 62.300 0.003 0.000 1.032 17 V CB -0.413 31.409 31.823 -0.001 0.000 0.645 17 V HN 0.349 nan 8.190 nan 0.000 0.447 18 R N -0.487 120.018 120.500 0.009 0.000 2.193 18 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 18 R C 0.708 177.023 176.300 0.025 0.000 1.110 18 R CA 1.391 57.498 56.100 0.012 0.000 0.988 18 R CB -0.435 29.869 30.300 0.006 0.000 0.871 18 R HN 0.530 nan 8.270 nan 0.000 0.458 19 T N 2.118 116.692 114.554 0.033 0.000 2.987 19 T HA 0.069 4.419 4.350 -0.000 0.000 0.288 19 T C -0.193 174.524 174.700 0.028 0.000 0.981 19 T CA 0.012 62.141 62.100 0.048 0.000 1.031 19 T CB 0.807 69.715 68.868 0.066 0.000 0.976 19 T HN 0.173 nan 8.240 nan 0.000 0.612 20 T N 3.196 117.764 114.554 0.025 0.000 2.785 20 T HA 0.014 4.364 4.350 -0.000 0.000 0.341 20 T C 1.467 176.172 174.700 0.008 0.000 1.093 20 T CA 0.090 62.198 62.100 0.013 0.000 1.103 20 T CB 0.521 69.397 68.868 0.012 0.000 1.011 20 T HN 0.502 nan 8.240 nan 0.000 0.549 21 T N 0.850 115.405 114.554 0.002 0.000 3.166 21 T HA 0.385 4.735 4.350 -0.000 0.000 0.182 21 T C 2.226 176.922 174.700 -0.006 0.000 0.810 21 T CA 0.232 62.331 62.100 -0.003 0.000 1.441 21 T CB -0.686 68.180 68.868 -0.004 0.000 2.201 21 T HN 0.584 nan 8.240 nan 0.000 0.414 22 A N 1.298 124.115 122.820 -0.006 0.000 1.898 22 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 22 A C 2.506 180.086 177.584 -0.007 0.000 1.181 22 A CA 1.957 53.989 52.037 -0.008 0.000 0.620 22 A CB -1.296 17.699 19.000 -0.007 0.000 0.819 22 A HN 0.614 nan 8.150 nan 0.000 0.442 23 A N -0.270 122.548 122.820 -0.004 0.000 2.093 23 A HA -0.153 4.167 4.320 -0.000 0.000 0.222 23 A C 2.356 179.937 177.584 -0.004 0.000 1.162 23 A CA 2.269 54.304 52.037 -0.003 0.000 0.655 23 A CB -0.736 18.264 19.000 -0.000 0.000 0.805 23 A HN 0.485 nan 8.150 nan 0.000 0.461 24 S N -1.987 113.709 115.700 -0.006 0.000 2.325 24 S HA 0.287 4.757 4.470 -0.000 0.000 0.213 24 S C 1.976 176.567 174.600 -0.015 0.000 1.031 24 S CA 1.640 59.834 58.200 -0.010 0.000 0.984 24 S CB -0.559 62.633 63.200 -0.014 0.000 0.939 24 S HN 1.688 nan 8.310 nan 0.000 0.438 25 G N 1.415 110.205 108.800 -0.017 0.000 2.299 25 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 25 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 25 G C 0.437 175.322 174.900 -0.025 0.000 1.027 25 G CA 0.327 45.416 45.100 -0.018 0.000 0.619 25 G HN 0.424 nan 8.290 nan 0.000 0.513 26 R N -0.255 120.226 120.500 -0.033 0.000 3.141 26 R HA 0.690 5.030 4.340 -0.000 0.000 0.244 26 R C 0.563 176.833 176.300 -0.049 0.000 1.161 26 R CA 0.331 56.402 56.100 -0.048 0.000 1.091 26 R CB 0.015 30.275 30.300 -0.068 0.000 0.957 26 R HN 0.339 nan 8.270 nan 0.000 0.512 27 L N -0.317 120.865 121.223 -0.067 0.000 2.303 27 L HA 0.567 4.907 4.340 -0.000 0.000 0.256 27 L C -0.540 176.284 176.870 -0.078 0.000 1.034 27 L CA -1.197 53.608 54.840 -0.058 0.000 0.832 27 L CB 2.010 44.040 42.059 -0.048 0.000 1.403 27 L HN 0.608 nan 8.230 nan 0.000 0.419 28 R N 0.977 121.447 120.500 -0.051 0.000 2.599 28 R HA 0.736 5.076 4.340 -0.000 0.000 0.295 28 R C -1.492 174.799 176.300 -0.016 0.000 0.963 28 R CA -0.805 55.270 56.100 -0.043 0.000 0.883 28 R CB 1.986 32.281 30.300 -0.009 0.000 1.171 28 R HN 0.380 nan 8.270 nan 0.000 0.450 29 L N 2.254 123.476 121.223 -0.002 0.000 2.296 29 L HA 0.478 4.818 4.340 -0.000 0.000 0.286 29 L C 0.003 176.928 176.870 0.092 0.000 1.023 29 L CA 0.097 54.960 54.840 0.040 0.000 0.812 29 L CB 1.709 43.791 42.059 0.039 0.000 1.223 29 L HN 0.986 nan 8.230 nan 0.000 0.421 30 S N 4.546 120.305 115.700 0.098 0.000 2.448 30 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 30 S C -0.030 174.686 174.600 0.194 0.000 1.145 30 S CA 0.141 58.423 58.200 0.137 0.000 1.022 30 S CB 1.152 64.415 63.200 0.105 0.000 1.202 30 S HN 1.935 nan 8.310 nan 0.000 0.479 31 V N -0.382 119.686 119.914 0.257 0.000 2.782 31 V HA 0.341 4.461 4.120 -0.000 0.000 0.249 31 V C -2.204 174.187 176.094 0.494 0.000 1.793 31 V CA -0.630 61.854 62.300 0.307 0.000 0.874 31 V CB 0.978 32.959 31.823 0.265 0.000 1.347 31 V HN 1.127 nan 8.190 nan 0.000 0.465 32 Y N 5.768 126.188 120.300 0.200 0.000 2.713 32 Y HA 0.545 5.095 4.550 -0.000 0.000 0.269 32 Y C 1.418 177.259 175.900 -0.098 0.000 1.106 32 Y CA -0.496 57.724 58.100 0.199 0.000 1.174 32 Y CB 0.410 38.959 38.460 0.148 0.000 1.186 32 Y HN 0.741 nan 8.280 nan 0.000 0.555 33 R N -0.403 119.865 120.500 -0.386 0.000 2.400 33 R HA -0.082 4.258 4.340 -0.000 0.000 0.207 33 R C 2.090 177.918 176.300 -0.786 0.000 1.192 33 R CA 0.761 56.529 56.100 -0.554 0.000 1.181 33 R CB -0.065 29.970 30.300 -0.442 0.000 0.947 33 R HN 0.205 nan 8.270 nan 0.000 0.479 34 S N -0.288 114.913 115.700 -0.832 0.000 2.371 34 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 34 S C 1.122 175.505 174.600 -0.361 0.000 1.029 34 S CA 0.909 58.840 58.200 -0.447 0.000 0.978 34 S CB 0.137 63.339 63.200 0.004 0.000 0.833 34 S HN 0.408 nan 8.310 nan 0.000 0.466 35 S N -0.093 115.312 115.700 -0.491 0.000 2.694 35 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 35 S C -0.199 174.241 174.600 -0.267 0.000 1.152 35 S CA -0.608 57.399 58.200 -0.322 0.000 1.010 35 S CB 0.436 63.438 63.200 -0.330 0.000 1.104 35 S HN 0.115 nan 8.310 nan 0.000 0.547 36 K N 1.982 122.288 120.400 -0.157 0.000 2.827 36 K HA 0.208 4.528 4.320 -0.000 0.000 0.222 36 K C -0.234 176.324 176.600 -0.070 0.000 1.114 36 K CA 0.064 56.279 56.287 -0.119 0.000 1.206 36 K CB -0.723 31.724 32.500 -0.089 0.000 1.035 36 K HN 0.634 nan 8.250 nan 0.000 0.464 37 H N 0.410 119.329 119.070 -0.252 0.000 2.587 37 H HA 0.230 4.786 4.556 -0.000 0.000 0.245 37 H C -0.124 174.990 175.328 -0.356 0.000 1.238 37 H CA -1.917 53.959 56.048 -0.286 0.000 0.963 37 H CB -0.699 28.899 29.762 -0.273 0.000 1.904 37 H HN 0.204 nan 8.280 nan 0.000 0.584 38 I N 0.143 120.612 120.570 -0.168 0.000 3.308 38 I HA -0.175 3.995 4.170 -0.000 0.000 0.299 38 I C -0.342 175.695 176.117 -0.134 0.000 1.249 38 I CA 1.301 62.523 61.300 -0.131 0.000 1.397 38 I CB 0.303 38.269 38.000 -0.057 0.000 1.320 38 I HN 0.476 nan 8.210 nan 0.000 0.587 39 Y N 4.358 124.690 120.300 0.054 0.000 2.672 39 Y HA 0.437 4.987 4.550 -0.000 0.000 0.252 39 Y C 1.452 177.390 175.900 0.062 0.000 1.132 39 Y CA -0.375 57.755 58.100 0.049 0.000 1.228 39 Y CB 0.242 38.709 38.460 0.011 0.000 1.310 39 Y HN 0.882 nan 8.280 nan 0.000 0.549 40 A N 2.089 125.041 122.820 0.220 0.000 1.875 40 A HA -0.290 4.030 4.320 -0.000 0.000 0.247 40 A C 0.409 178.068 177.584 0.124 0.000 1.213 40 A CA 1.102 53.231 52.037 0.153 0.000 0.776 40 A CB -1.197 17.872 19.000 0.116 0.000 1.097 40 A HN 0.674 nan 8.150 nan 0.000 0.325 41 Q N -0.113 119.755 119.800 0.113 0.000 2.259 41 Q HA 0.598 4.938 4.340 -0.000 0.000 0.246 41 Q C -0.378 175.644 176.000 0.037 0.000 0.920 41 Q CA -0.580 55.253 55.803 0.050 0.000 0.895 41 Q CB 0.709 29.448 28.738 0.002 0.000 1.220 41 Q HN 0.601 nan 8.270 nan 0.000 0.439 42 I N 4.161 124.740 120.570 0.015 0.000 2.465 42 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 42 I C -1.316 174.795 176.117 -0.010 0.000 1.014 42 I CA -0.841 60.462 61.300 0.004 0.000 1.093 42 I CB 1.562 39.563 38.000 0.001 0.000 1.267 42 I HN 0.641 nan 8.210 nan 0.000 0.431 43 I N 5.924 126.485 120.570 -0.014 0.000 2.828 43 I HA 0.356 4.526 4.170 -0.000 0.000 0.302 43 I C -0.212 175.893 176.117 -0.021 0.000 1.101 43 I CA -0.587 60.701 61.300 -0.019 0.000 1.031 43 I CB 1.732 39.720 38.000 -0.020 0.000 1.231 43 I HN 0.384 nan 8.210 nan 0.000 0.427 44 D N 4.656 125.044 120.400 -0.021 0.000 2.412 44 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 44 D C 0.464 176.753 176.300 -0.018 0.000 1.093 44 D CA -0.197 53.791 54.000 -0.020 0.000 0.850 44 D CB 0.834 41.623 40.800 -0.018 0.000 1.046 44 D HN 0.640 nan 8.370 nan 0.000 0.507 45 D N 3.095 123.484 120.400 -0.018 0.000 1.708 45 D HA -0.427 4.213 4.640 -0.000 0.000 0.603 45 D C 1.484 177.776 176.300 -0.014 0.000 0.756 45 D CA 2.386 56.377 54.000 -0.015 0.000 1.689 45 D CB -1.187 39.604 40.800 -0.015 0.000 0.704 45 D HN 0.540 nan 8.370 nan 0.000 0.306 46 S N 2.062 117.754 115.700 -0.013 0.000 2.524 46 S HA -0.275 4.195 4.470 -0.000 0.000 0.304 46 S C 0.935 175.527 174.600 -0.013 0.000 1.157 46 S CA 1.160 59.352 58.200 -0.012 0.000 1.875 46 S CB -1.077 62.116 63.200 -0.011 0.000 1.236 46 S HN 0.492 nan 8.310 nan 0.000 0.403 47 R N 2.339 122.831 120.500 -0.013 0.000 2.522 47 R HA 0.409 4.749 4.340 -0.000 0.000 0.284 47 R C 0.849 177.139 176.300 -0.017 0.000 1.032 47 R CA 0.401 56.493 56.100 -0.014 0.000 1.049 47 R CB -0.393 29.898 30.300 -0.014 0.000 0.956 47 R HN 0.635 nan 8.270 nan 0.000 0.422 48 G N 3.379 112.168 108.800 -0.018 0.000 3.003 48 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.266 48 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.266 48 G C -0.289 174.596 174.900 -0.025 0.000 0.755 48 G CA -0.244 44.843 45.100 -0.022 0.000 2.061 48 G HN 0.543 nan 8.290 nan 0.000 0.599 49 Q N 0.283 120.070 119.800 -0.023 0.000 2.309 49 Q HA 0.407 4.747 4.340 -0.000 0.000 0.264 49 Q C -0.604 175.381 176.000 -0.025 0.000 1.008 49 Q CA -0.432 55.357 55.803 -0.023 0.000 0.853 49 Q CB 2.149 30.876 28.738 -0.018 0.000 1.314 49 Q HN 0.264 nan 8.270 nan 0.000 0.448 50 T N 2.869 117.406 114.554 -0.028 0.000 2.758 50 T HA 0.248 4.598 4.350 -0.000 0.000 0.285 50 T C 0.495 175.182 174.700 -0.021 0.000 0.981 50 T CA -0.484 61.598 62.100 -0.029 0.000 0.965 50 T CB 0.918 69.760 68.868 -0.043 0.000 0.927 50 T HN 0.290 nan 8.240 nan 0.000 0.448 51 L N 2.437 123.650 121.223 -0.016 0.000 2.046 51 L HA 0.343 4.683 4.340 -0.000 0.000 0.203 51 L C 2.161 179.028 176.870 -0.006 0.000 1.111 51 L CA 1.494 56.327 54.840 -0.011 0.000 0.769 51 L CB -1.308 40.745 42.059 -0.011 0.000 0.914 51 L HN 0.775 nan 8.230 nan 0.000 0.448 52 A N -1.304 121.516 122.820 -0.001 0.000 2.984 52 A HA 0.696 5.016 4.320 -0.000 0.000 0.212 52 A C 0.289 177.882 177.584 0.015 0.000 2.164 52 A CA 0.588 52.630 52.037 0.008 0.000 0.982 52 A CB -0.902 18.105 19.000 0.011 0.000 1.352 52 A HN 0.915 nan 8.150 nan 0.000 0.491 53 A N -2.289 120.546 122.820 0.026 0.000 2.435 53 A HA 0.504 4.824 4.320 -0.000 0.000 0.686 53 A C -0.214 177.409 177.584 0.065 0.000 0.138 53 A CA 0.234 52.299 52.037 0.046 0.000 0.025 53 A CB -1.555 17.464 19.000 0.030 0.000 3.974 53 A HN 2.418 nan 8.150 nan 0.000 0.548 54 A N 3.549 126.419 122.820 0.083 0.000 2.646 54 A HA 0.790 5.110 4.320 -0.000 0.000 0.312 54 A C 0.863 178.514 177.584 0.113 0.000 1.245 54 A CA 0.793 52.882 52.037 0.087 0.000 0.755 54 A CB -0.140 18.896 19.000 0.061 0.000 1.132 54 A HN 2.538 nan 8.150 nan 0.000 0.458 55 S N 1.507 117.305 115.700 0.163 0.000 2.159 55 S HA 0.267 4.737 4.470 -0.000 0.000 0.163 55 S C 0.826 175.487 174.600 0.102 0.000 1.394 55 S CA 1.169 59.478 58.200 0.182 0.000 2.434 55 S CB -0.074 63.309 63.200 0.305 0.000 0.341 55 S HN 1.055 nan 8.310 nan 0.000 0.348 56 S N -1.096 114.656 115.700 0.088 0.000 3.813 56 S HA 0.418 4.888 4.470 -0.000 0.000 0.119 56 S C 0.663 175.274 174.600 0.019 0.000 0.833 56 S CA 0.019 58.243 58.200 0.040 0.000 1.053 56 S CB -0.606 62.605 63.200 0.017 0.000 1.019 56 S HN 0.851 nan 8.310 nan 0.000 0.693 57 A N 1.319 124.167 122.820 0.046 0.000 1.970 57 A HA 0.548 4.868 4.320 -0.000 0.000 0.216 57 A C 1.524 179.105 177.584 -0.006 0.000 1.170 57 A CA 1.066 53.097 52.037 -0.011 0.000 0.645 57 A CB -0.410 18.634 19.000 0.075 0.000 0.816 57 A HN 0.801 nan 8.150 nan 0.000 0.447 58 A N 0.719 123.555 122.820 0.028 0.000 3.052 58 A HA 0.504 4.824 4.320 -0.000 0.000 0.266 58 A C 0.517 178.103 177.584 0.003 0.000 1.855 58 A CA 0.057 52.105 52.037 0.019 0.000 1.473 58 A CB -1.587 17.432 19.000 0.031 0.000 1.038 58 A HN 0.831 nan 8.150 nan 0.000 0.619 59 L N -1.233 119.982 121.223 -0.013 0.000 3.033 59 L HA -0.257 4.083 4.340 -0.000 0.000 0.338 59 L C 1.206 178.064 176.870 -0.020 0.000 1.056 59 L CA 0.742 55.570 54.840 -0.020 0.000 1.221 59 L CB -0.767 41.285 42.059 -0.011 0.000 1.085 59 L HN 0.685 nan 8.230 nan 0.000 0.460 60 K N -0.814 119.574 120.400 -0.020 0.000 2.479 60 K HA 0.097 4.417 4.320 -0.000 0.000 0.175 60 K C 0.452 177.042 176.600 -0.016 0.000 1.873 60 K CA 1.050 57.325 56.287 -0.019 0.000 1.147 60 K CB 0.518 33.000 32.500 -0.029 0.000 1.777 60 K HN 1.697 nan 8.250 nan 0.000 0.558 61 S N -0.346 115.344 115.700 -0.017 0.000 3.244 61 S HA -0.088 4.382 4.470 -0.000 0.000 0.279 61 S C 1.195 175.785 174.600 -0.017 0.000 1.293 61 S CA 1.914 60.105 58.200 -0.014 0.000 0.990 61 S CB -2.266 60.927 63.200 -0.011 0.000 1.202 61 S HN 1.806 nan 8.310 nan 0.000 0.666 62 G N 0.601 109.388 108.800 -0.021 0.000 2.213 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 62 G C -0.263 174.622 174.900 -0.025 0.000 0.991 62 G CA 0.073 45.159 45.100 -0.023 0.000 0.629 62 G HN 0.990 nan 8.290 nan 0.000 0.517 63 N N 1.201 119.886 118.700 -0.024 0.000 2.408 63 N HA 0.464 5.204 4.740 -0.000 0.000 0.257 63 N C 1.223 176.713 175.510 -0.032 0.000 1.064 63 N CA 0.063 53.097 53.050 -0.026 0.000 0.952 63 N CB 0.701 39.175 38.487 -0.022 0.000 1.093 63 N HN 0.371 nan 8.380 nan 0.000 0.490 64 K N 0.165 120.542 120.400 -0.038 0.000 2.493 64 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 64 K C 1.167 177.735 176.600 -0.055 0.000 1.355 64 K CA 0.658 56.916 56.287 -0.047 0.000 0.953 64 K CB -0.238 32.230 32.500 -0.052 0.000 1.316 64 K HN 0.454 nan 8.250 nan 0.000 0.522 65 T N -1.096 113.428 114.554 -0.051 0.000 3.134 65 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 65 T C 0.171 174.844 174.700 -0.045 0.000 1.027 65 T CA -0.132 61.935 62.100 -0.056 0.000 0.913 65 T CB 0.211 69.047 68.868 -0.052 0.000 1.046 65 T HN 0.015 nan 8.240 nan 0.000 0.553 66 D N 1.429 121.805 120.400 -0.039 0.000 2.626 66 D HA 0.040 4.680 4.640 -0.000 0.000 0.274 66 D C 1.701 177.984 176.300 -0.029 0.000 1.045 66 D CA 1.036 55.016 54.000 -0.033 0.000 0.925 66 D CB -0.190 40.593 40.800 -0.028 0.000 1.260 66 D HN 0.516 nan 8.370 nan 0.000 0.490 67 T N 0.776 115.314 114.554 -0.026 0.000 3.309 67 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 67 T C 1.848 176.538 174.700 -0.018 0.000 1.194 67 T CA 0.660 62.749 62.100 -0.019 0.000 1.037 67 T CB -0.313 68.546 68.868 -0.015 0.000 0.917 67 T HN 0.135 nan 8.240 nan 0.000 0.558 68 A N 2.331 125.135 122.820 -0.027 0.000 1.900 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.225 68 A C 2.774 180.348 177.584 -0.017 0.000 1.414 68 A CA 2.616 54.635 52.037 -0.031 0.000 0.702 68 A CB -1.595 17.379 19.000 -0.042 0.000 0.845 68 A HN 0.823 nan 8.150 nan 0.000 0.478 69 A N -1.215 121.596 122.820 -0.014 0.000 1.968 69 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 69 A C 2.512 180.099 177.584 0.004 0.000 1.169 69 A CA 1.920 53.954 52.037 -0.004 0.000 0.638 69 A CB -1.091 17.905 19.000 -0.006 0.000 0.812 69 A HN 1.441 nan 8.150 nan 0.000 0.446 70 A N -0.140 122.681 122.820 0.002 0.000 1.881 70 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 70 A C 2.417 180.011 177.584 0.017 0.000 1.215 70 A CA 2.539 54.581 52.037 0.007 0.000 0.648 70 A CB -1.360 17.642 19.000 0.003 0.000 0.832 70 A HN 1.194 nan 8.150 nan 0.000 0.455 71 V N -0.142 119.784 119.914 0.020 0.000 2.515 71 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 71 V C 2.213 178.331 176.094 0.039 0.000 1.058 71 V CA 2.561 64.882 62.300 0.035 0.000 1.064 71 V CB -0.982 30.865 31.823 0.039 0.000 0.675 71 V HN 0.560 nan 8.190 nan 0.000 0.461 72 G N -0.333 108.486 108.800 0.032 0.000 2.414 72 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 72 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 72 G C 1.626 176.546 174.900 0.034 0.000 1.188 72 G CA 0.931 46.054 45.100 0.038 0.000 0.783 72 G HN 0.545 nan 8.290 nan 0.000 0.537 73 K N 0.455 120.871 120.400 0.025 0.000 2.097 73 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 73 K C 2.747 179.361 176.600 0.023 0.000 1.049 73 K CA 1.177 57.477 56.287 0.021 0.000 0.933 73 K CB -0.249 32.260 32.500 0.015 0.000 0.717 73 K HN 0.220 nan 8.250 nan 0.000 0.442 74 A N 0.994 123.830 122.820 0.026 0.000 1.898 74 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 74 A C 1.972 179.575 177.584 0.032 0.000 1.181 74 A CA 1.125 53.179 52.037 0.028 0.000 0.620 74 A CB -0.579 18.441 19.000 0.033 0.000 0.819 74 A HN 0.332 nan 8.150 nan 0.000 0.442 75 L N -0.168 121.077 121.223 0.038 0.000 1.937 75 L HA -0.038 4.302 4.340 -0.000 0.000 0.213 75 L C 2.806 179.694 176.870 0.030 0.000 1.077 75 L CA 2.401 57.265 54.840 0.039 0.000 0.758 75 L CB -1.130 40.958 42.059 0.049 0.000 0.888 75 L HN 0.362 nan 8.230 nan 0.000 0.433 76 A N -0.439 122.398 122.820 0.029 0.000 1.915 76 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 76 A C 2.402 179.996 177.584 0.017 0.000 1.198 76 A CA 2.828 54.878 52.037 0.022 0.000 0.647 76 A CB -1.495 17.519 19.000 0.024 0.000 0.825 76 A HN 0.689 nan 8.150 nan 0.000 0.456 77 A N -0.611 122.220 122.820 0.018 0.000 1.933 77 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 77 A C 2.513 180.105 177.584 0.014 0.000 1.175 77 A CA 2.084 54.130 52.037 0.015 0.000 0.628 77 A CB -1.059 17.950 19.000 0.015 0.000 0.814 77 A HN 1.223 nan 8.150 nan 0.000 0.444 78 A N 0.256 123.087 122.820 0.018 0.000 1.859 78 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 78 A C 2.506 180.098 177.584 0.013 0.000 1.198 78 A CA 2.552 54.600 52.037 0.018 0.000 0.629 78 A CB -1.265 17.750 19.000 0.025 0.000 0.830 78 A HN 1.249 nan 8.150 nan 0.000 0.446 79 A N -0.549 122.278 122.820 0.011 0.000 2.131 79 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 79 A C 2.368 179.954 177.584 0.003 0.000 1.158 79 A CA 1.900 53.941 52.037 0.005 0.000 0.665 79 A CB -0.934 18.067 19.000 0.001 0.000 0.795 79 A HN 1.195 nan 8.150 nan 0.000 0.460 80 A N 0.305 123.128 122.820 0.005 0.000 1.892 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 80 A C 1.584 179.170 177.584 0.003 0.000 1.188 80 A CA 1.524 53.563 52.037 0.004 0.000 0.631 80 A CB -0.481 18.522 19.000 0.006 0.000 0.822 80 A HN 0.622 nan 8.150 nan 0.000 0.447 81 E N -0.759 119.444 120.200 0.005 0.000 2.322 81 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 81 E C 0.321 176.923 176.600 0.002 0.000 1.198 81 E CA 0.064 56.467 56.400 0.004 0.000 1.132 81 E CB 0.129 29.832 29.700 0.006 0.000 1.213 81 E HN 0.430 nan 8.360 nan 0.000 0.450 82 K N -1.460 118.941 120.400 0.001 0.000 2.826 82 K HA 0.091 4.411 4.320 -0.000 0.000 0.187 82 K C 0.537 177.135 176.600 -0.003 0.000 1.662 82 K CA 0.660 56.946 56.287 -0.001 0.000 1.307 82 K CB 1.005 33.504 32.500 -0.002 0.000 1.792 82 K HN 0.188 nan 8.250 nan 0.000 0.618 83 G N 2.828 111.626 108.800 -0.003 0.000 2.738 83 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.262 83 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.262 83 G C -0.762 174.134 174.900 -0.008 0.000 1.032 83 G CA -0.324 44.773 45.100 -0.004 0.000 1.278 83 G HN 0.060 nan 8.290 nan 0.000 0.537 84 I N 1.229 121.794 120.570 -0.009 0.000 2.439 84 I HA 0.424 4.594 4.170 -0.000 0.000 0.285 84 I C 0.976 177.083 176.117 -0.017 0.000 1.021 84 I CA -0.741 60.550 61.300 -0.015 0.000 1.091 84 I CB 1.772 39.761 38.000 -0.018 0.000 1.242 84 I HN 0.424 nan 8.210 nan 0.000 0.439 85 K N 4.082 124.471 120.400 -0.019 0.000 2.276 85 K HA 0.240 4.560 4.320 -0.000 0.000 0.198 85 K C -0.073 176.508 176.600 -0.032 0.000 1.052 85 K CA 0.682 56.957 56.287 -0.020 0.000 0.984 85 K CB 0.575 33.066 32.500 -0.014 0.000 0.836 85 K HN 0.490 nan 8.250 nan 0.000 0.490 86 Q N 2.084 121.860 119.800 -0.040 0.000 2.381 86 Q HA 0.290 4.630 4.340 -0.000 0.000 0.263 86 Q C -0.866 175.083 176.000 -0.084 0.000 1.030 86 Q CA -0.431 55.337 55.803 -0.060 0.000 0.772 86 Q CB 2.032 30.742 28.738 -0.047 0.000 1.232 86 Q HN 0.005 nan 8.270 nan 0.000 0.476 87 V N 0.965 120.804 119.914 -0.125 0.000 3.229 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 87 V C -0.157 175.755 176.094 -0.303 0.000 1.206 87 V CA -0.878 61.325 62.300 -0.161 0.000 1.051 87 V CB 2.437 34.181 31.823 -0.132 0.000 1.183 87 V HN 0.441 nan 8.190 nan 0.000 0.466 88 V N 0.501 120.205 119.914 -0.350 0.000 2.817 88 V HA 0.348 4.468 4.120 -0.000 0.000 0.303 88 V C -1.036 174.788 176.094 -0.450 0.000 1.151 88 V CA -0.640 61.276 62.300 -0.641 0.000 0.929 88 V CB 1.634 33.239 31.823 -0.364 0.000 1.030 88 V HN 0.701 nan 8.190 nan 0.000 0.427 89 F N 2.734 122.699 119.950 0.025 0.000 2.502 89 F HA 0.372 4.899 4.527 -0.000 0.000 0.361 89 F C 0.766 176.591 175.800 0.041 0.000 1.157 89 F CA -1.418 56.611 58.000 0.048 0.000 1.096 89 F CB -0.435 38.593 39.000 0.046 0.000 1.141 89 F HN 0.674 nan 8.300 nan 0.000 0.579 90 D N 4.574 125.112 120.400 0.230 0.000 2.772 90 D HA 0.069 4.709 4.640 -0.000 0.000 0.273 90 D C 0.632 177.023 176.300 0.151 0.000 1.233 90 D CA -0.631 53.472 54.000 0.172 0.000 0.984 90 D CB 0.406 41.262 40.800 0.094 0.000 1.000 90 D HN 0.475 nan 8.370 nan 0.000 0.514 91 R N 0.101 120.712 120.500 0.186 0.000 3.151 91 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 91 R C 0.226 176.544 176.300 0.030 0.000 1.140 91 R CA 0.311 56.514 56.100 0.172 0.000 1.162 91 R CB -0.764 29.673 30.300 0.228 0.000 1.121 91 R HN 0.205 nan 8.270 nan 0.000 0.552 92 G N -0.992 107.728 108.800 -0.133 0.000 3.267 92 G HA2 0.144 4.104 3.960 -0.000 0.000 0.200 92 G HA3 0.144 4.104 3.960 -0.000 0.000 0.200 92 G C 0.692 175.396 174.900 -0.326 0.000 1.603 92 G CA 0.125 45.028 45.100 -0.327 0.000 0.753 92 G HN 0.523 nan 8.290 nan 0.000 0.755 93 S N 0.023 115.403 115.700 -0.534 0.000 2.371 93 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 93 S C 1.037 175.620 174.600 -0.029 0.000 1.029 93 S CA 0.397 58.465 58.200 -0.221 0.000 0.978 93 S CB -0.651 62.455 63.200 -0.156 0.000 0.833 93 S HN 0.410 nan 8.310 nan 0.000 0.466 94 Y N 3.258 123.590 120.300 0.054 0.000 2.671 94 Y HA -0.123 4.427 4.550 -0.000 0.000 0.365 94 Y C 0.443 176.390 175.900 0.080 0.000 1.273 94 Y CA -0.279 57.854 58.100 0.055 0.000 1.904 94 Y CB -1.339 37.161 38.460 0.068 0.000 1.704 94 Y HN 0.131 nan 8.280 nan 0.000 0.376 95 K N 2.729 123.245 120.400 0.193 0.000 1.916 95 K HA -0.185 4.135 4.320 -0.000 0.000 0.229 95 K C 0.080 176.813 176.600 0.223 0.000 1.141 95 K CA 0.119 56.502 56.287 0.161 0.000 1.235 95 K CB -0.567 31.989 32.500 0.093 0.000 1.022 95 K HN 0.494 nan 8.250 nan 0.000 0.309 96 Y N 1.385 121.747 120.300 0.104 0.000 3.031 96 Y HA -0.350 4.200 4.550 -0.000 0.000 0.229 96 Y C 0.698 176.668 175.900 0.117 0.000 0.937 96 Y CA 0.935 59.087 58.100 0.087 0.000 0.793 96 Y CB -0.925 37.544 38.460 0.016 0.000 0.975 96 Y HN 0.548 nan 8.280 nan 0.000 0.453 97 H N -0.018 118.969 119.070 -0.138 0.000 3.609 97 H HA 0.472 5.028 4.556 -0.000 0.000 0.116 97 H C 1.538 176.733 175.328 -0.222 0.000 1.561 97 H CA 0.967 56.934 56.048 -0.136 0.000 1.579 97 H CB -0.011 29.715 29.762 -0.059 0.000 0.891 97 H HN 0.293 nan 8.280 nan 0.000 0.669 98 G N -0.714 107.835 108.800 -0.419 0.000 2.687 98 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.222 98 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.222 98 G C 1.314 176.109 174.900 -0.174 0.000 1.445 98 G CA 0.328 45.207 45.100 -0.368 0.000 0.836 98 G HN 0.541 nan 8.290 nan 0.000 0.598 99 R N 0.031 120.484 120.500 -0.078 0.000 2.178 99 R HA -0.127 4.213 4.340 -0.000 0.000 0.257 99 R C 2.061 178.307 176.300 -0.089 0.000 1.163 99 R CA 2.140 58.197 56.100 -0.072 0.000 0.981 99 R CB -0.861 29.404 30.300 -0.059 0.000 0.878 99 R HN 0.299 nan 8.270 nan 0.000 0.454 100 V N 0.731 120.589 119.914 -0.094 0.000 2.825 100 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 100 V C 2.324 178.339 176.094 -0.131 0.000 1.068 100 V CA 1.344 63.596 62.300 -0.079 0.000 1.088 100 V CB -0.276 31.533 31.823 -0.023 0.000 0.733 100 V HN 0.447 nan 8.190 nan 0.000 0.468 101 K N 0.278 120.502 120.400 -0.293 0.000 2.360 101 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 101 K C 1.783 178.274 176.600 -0.180 0.000 1.046 101 K CA 1.166 57.180 56.287 -0.455 0.000 0.940 101 K CB -0.226 31.919 32.500 -0.592 0.000 0.748 101 K HN 0.571 nan 8.250 nan 0.000 0.465 102 A N 1.982 124.728 122.820 -0.123 0.000 1.848 102 A HA -0.215 4.105 4.320 -0.000 0.000 0.211 102 A C 1.967 179.542 177.584 -0.015 0.000 1.225 102 A CA 1.557 53.557 52.037 -0.063 0.000 0.637 102 A CB -1.137 17.829 19.000 -0.056 0.000 0.867 102 A HN 0.403 nan 8.150 nan 0.000 0.463 103 L N -0.950 120.273 121.223 0.001 0.000 2.143 103 L HA -0.389 3.951 4.340 -0.000 0.000 0.231 103 L C 2.729 179.637 176.870 0.063 0.000 1.106 103 L CA 2.177 57.039 54.840 0.037 0.000 0.827 103 L CB -0.599 41.494 42.059 0.056 0.000 0.915 103 L HN 0.592 nan 8.230 nan 0.000 0.448 104 A N -0.068 122.802 122.820 0.083 0.000 2.021 104 A HA -0.328 3.992 4.320 -0.000 0.000 0.206 104 A C 1.784 179.435 177.584 0.112 0.000 1.210 104 A CA 2.130 54.256 52.037 0.149 0.000 0.733 104 A CB -1.259 17.869 19.000 0.213 0.000 0.839 104 A HN 0.614 nan 8.150 nan 0.000 0.495 105 D N -0.014 120.440 120.400 0.090 0.000 2.268 105 D HA -0.309 4.331 4.640 -0.000 0.000 0.189 105 D C 2.163 178.493 176.300 0.049 0.000 1.010 105 D CA 2.155 56.195 54.000 0.068 0.000 0.862 105 D CB -0.953 39.866 40.800 0.032 0.000 0.943 105 D HN 0.529 nan 8.370 nan 0.000 0.451 106 A N 1.370 124.209 122.820 0.032 0.000 1.896 106 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 106 A C 2.397 180.002 177.584 0.035 0.000 1.206 106 A CA 3.464 55.516 52.037 0.026 0.000 0.647 106 A CB -0.889 18.122 19.000 0.018 0.000 0.828 106 A HN 0.365 nan 8.150 nan 0.000 0.455 107 A N -1.731 121.117 122.820 0.048 0.000 1.975 107 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 107 A C 1.989 179.604 177.584 0.052 0.000 1.170 107 A CA 1.338 53.404 52.037 0.049 0.000 0.656 107 A CB -0.248 18.787 19.000 0.059 0.000 0.821 107 A HN 0.334 nan 8.150 nan 0.000 0.449 108 R N 0.518 121.061 120.500 0.071 0.000 2.366 108 R HA -0.057 4.283 4.340 -0.000 0.000 0.201 108 R C 1.167 177.499 176.300 0.054 0.000 1.057 108 R CA 1.360 57.507 56.100 0.077 0.000 1.086 108 R CB -0.334 30.036 30.300 0.117 0.000 0.914 108 R HN 0.861 nan 8.270 nan 0.000 0.476 109 E N -5.342 114.883 120.200 0.041 0.000 2.629 109 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 109 E C 1.489 178.103 176.600 0.024 0.000 0.977 109 E CA 0.427 56.846 56.400 0.031 0.000 1.663 109 E CB -0.586 29.132 29.700 0.029 0.000 2.258 109 E HN 0.108 nan 8.360 nan 0.000 1.079 110 G N 1.886 110.701 108.800 0.025 0.000 2.527 110 G HA2 0.019 3.979 3.960 -0.000 0.000 0.219 110 G HA3 0.019 3.979 3.960 -0.000 0.000 0.219 110 G C 0.767 175.678 174.900 0.017 0.000 1.117 110 G CA 0.679 45.791 45.100 0.020 0.000 0.759 110 G HN 0.325 nan 8.290 nan 0.000 0.556 111 G N 0.000 108.811 108.800 0.018 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 111 G CA 0.000 45.108 45.100 0.013 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925