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 2hxx_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALAEYY GENLDALXDA LTGXVEYPLV DATA SEQUENCE LEXRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 K N 1.404 121.798 120.400 -0.009 0.000 2.376 2 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 2 K C -1.849 174.735 176.600 -0.027 0.000 0.939 2 K CA -0.380 55.897 56.287 -0.017 0.000 0.809 2 K CB 2.086 34.578 32.500 -0.013 0.000 1.121 2 K HN 0.178 nan 8.250 nan 0.000 0.425 3 A N 3.829 126.622 122.820 -0.044 0.000 2.332 3 A HA 0.578 4.898 4.320 -0.000 0.000 0.300 3 A C -1.284 176.267 177.584 -0.056 0.000 1.153 3 A CA -0.729 51.278 52.037 -0.050 0.000 0.764 3 A CB 1.137 20.098 19.000 -0.066 0.000 1.174 3 A HN 0.433 nan 8.150 nan 0.000 0.467 4 V N 3.936 123.832 119.914 -0.029 0.000 2.328 4 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 4 V C -0.425 175.674 176.094 0.008 0.000 1.021 4 V CA -0.315 61.976 62.300 -0.014 0.000 0.838 4 V CB 0.978 32.795 31.823 -0.010 0.000 0.999 4 V HN 0.783 nan 8.190 nan 0.000 0.447 5 I N 4.811 125.409 120.570 0.046 0.000 2.354 5 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 5 I C -0.261 175.939 176.117 0.137 0.000 1.007 5 I CA -0.247 61.121 61.300 0.113 0.000 1.167 5 I CB 1.108 39.218 38.000 0.184 0.000 1.320 5 I HN 0.513 nan 8.210 nan 0.000 0.458 6 N N 5.352 124.041 118.700 -0.018 0.000 2.437 6 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 6 N C 1.133 176.397 175.510 -0.411 0.000 1.041 6 N CA 0.360 53.316 53.050 -0.155 0.000 0.940 6 N CB 1.688 40.113 38.487 -0.102 0.000 1.133 6 N HN 0.893 nan 8.380 nan 0.000 0.506 7 G N 2.560 110.805 108.800 -0.925 0.000 2.448 7 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.219 7 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.219 7 G C 0.849 175.450 174.900 -0.498 0.000 1.127 7 G CA 0.374 44.753 45.100 -1.201 0.000 0.766 7 G HN 0.683 nan 8.290 nan 0.000 0.552 8 E N 0.039 120.044 120.200 -0.324 0.000 2.527 8 E HA -0.037 4.313 4.350 -0.000 0.000 0.204 8 E C 0.668 177.186 176.600 -0.138 0.000 1.132 8 E CA 0.349 56.641 56.400 -0.180 0.000 0.905 8 E CB -0.036 29.589 29.700 -0.124 0.000 0.875 8 E HN 0.601 nan 8.360 nan 0.000 0.548 9 Q N 0.168 119.873 119.800 -0.158 0.000 2.040 9 Q HA 0.194 4.534 4.340 -0.000 0.000 0.240 9 Q C -0.838 175.110 176.000 -0.087 0.000 0.844 9 Q CA -0.115 55.630 55.803 -0.098 0.000 1.003 9 Q CB 1.024 29.717 28.738 -0.074 0.000 1.281 9 Q HN 0.034 nan 8.270 nan 0.000 0.402 10 I N 0.593 121.096 120.570 -0.112 0.000 2.498 10 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 10 I C 0.616 176.715 176.117 -0.030 0.000 1.032 10 I CA -0.477 60.787 61.300 -0.060 0.000 1.073 10 I CB 1.754 39.713 38.000 -0.068 0.000 1.251 10 I HN 0.125 nan 8.210 nan 0.000 0.426 11 R N 2.566 123.069 120.500 0.005 0.000 2.344 11 R HA 0.246 4.585 4.340 -0.000 0.000 0.209 11 R C 0.279 176.600 176.300 0.035 0.000 0.886 11 R CA 0.211 56.319 56.100 0.014 0.000 1.040 11 R CB 0.478 30.784 30.300 0.010 0.000 1.114 11 R HN 0.787 nan 8.270 nan 0.000 0.547 12 S N -1.601 114.131 115.700 0.053 0.000 2.611 12 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 12 S C 0.822 175.476 174.600 0.091 0.000 1.156 12 S CA -0.770 57.470 58.200 0.067 0.000 0.817 12 S CB 0.584 63.818 63.200 0.057 0.000 1.122 12 S HN -0.137 nan 8.310 nan 0.000 0.466 13 I N 2.114 122.743 120.570 0.098 0.000 2.194 13 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 13 I C 2.945 179.176 176.117 0.190 0.000 1.093 13 I CA 2.208 63.583 61.300 0.124 0.000 1.355 13 I CB -0.692 37.391 38.000 0.139 0.000 1.046 13 I HN 0.895 nan 8.210 nan 0.000 0.413 14 S N 0.209 116.010 115.700 0.169 0.000 2.399 14 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 14 S C 1.579 176.277 174.600 0.163 0.000 1.022 14 S CA 1.665 59.970 58.200 0.176 0.000 0.983 14 S CB -0.761 62.498 63.200 0.097 0.000 0.803 14 S HN 0.487 nan 8.310 nan 0.000 0.480 15 D N 1.221 121.692 120.400 0.118 0.000 2.178 15 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 15 D C 1.904 178.271 176.300 0.111 0.000 0.974 15 D CA 0.765 54.822 54.000 0.096 0.000 0.841 15 D CB -0.185 40.653 40.800 0.063 0.000 0.953 15 D HN 0.306 nan 8.370 nan 0.000 0.478 16 L N 0.294 121.587 121.223 0.117 0.000 2.005 16 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 16 L C 2.287 179.217 176.870 0.100 0.000 1.072 16 L CA 1.377 56.279 54.840 0.104 0.000 0.744 16 L CB -0.207 41.883 42.059 0.052 0.000 0.895 16 L HN 0.245 nan 8.230 nan 0.000 0.433 17 H N -0.060 119.118 119.070 0.180 0.000 2.352 17 H HA -0.212 4.344 4.556 0.000 0.000 0.299 17 H C 2.266 177.739 175.328 0.243 0.000 1.097 17 H CA 1.772 57.976 56.048 0.260 0.000 1.311 17 H CB -0.067 29.840 29.762 0.242 0.000 1.377 17 H HN 0.526 nan 8.280 nan 0.000 0.504 18 Q N -0.436 119.532 119.800 0.280 0.000 2.124 18 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 18 Q C 2.164 178.237 176.000 0.122 0.000 0.977 18 Q CA 1.542 57.455 55.803 0.183 0.000 0.850 18 Q CB -0.020 28.792 28.738 0.123 0.000 0.901 18 Q HN 0.389 nan 8.270 nan 0.000 0.429 19 T N 1.253 115.873 114.554 0.109 0.000 2.812 19 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 19 T C 1.753 176.489 174.700 0.060 0.000 1.042 19 T CA 0.579 62.722 62.100 0.072 0.000 1.140 19 T CB -0.089 68.823 68.868 0.073 0.000 0.870 19 T HN 0.031 nan 8.240 nan 0.000 0.445 20 L N 1.587 122.860 121.223 0.083 0.000 2.012 20 L HA -0.034 4.305 4.340 -0.000 0.000 0.210 20 L C 2.422 179.271 176.870 -0.034 0.000 1.073 20 L CA 1.742 56.615 54.840 0.056 0.000 0.748 20 L CB -0.800 41.327 42.059 0.113 0.000 0.891 20 L HN 0.202 nan 8.230 nan 0.000 0.431 21 K N -0.347 120.020 120.400 -0.054 0.000 2.044 21 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 21 K C 2.296 178.865 176.600 -0.052 0.000 1.049 21 K CA 2.069 58.284 56.287 -0.120 0.000 0.927 21 K CB -0.139 32.378 32.500 0.029 0.000 0.713 21 K HN 0.200 nan 8.250 nan 0.000 0.443 22 K N 0.010 120.406 120.400 -0.007 0.000 2.031 22 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 22 K C 1.923 178.514 176.600 -0.014 0.000 1.049 22 K CA 1.372 57.656 56.287 -0.006 0.000 0.939 22 K CB 0.096 32.601 32.500 0.007 0.000 0.717 22 K HN 0.121 nan 8.250 nan 0.000 0.438 23 E N 0.820 121.014 120.200 -0.010 0.000 2.072 23 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 23 E C 1.976 178.562 176.600 -0.024 0.000 0.985 23 E CA 0.948 57.340 56.400 -0.014 0.000 0.801 23 E CB -0.011 29.685 29.700 -0.007 0.000 0.750 23 E HN 0.375 nan 8.360 nan 0.000 0.452 24 L N -0.236 120.967 121.223 -0.032 0.000 2.509 24 L HA 0.165 4.505 4.340 -0.000 0.000 0.222 24 L C 0.807 177.643 176.870 -0.056 0.000 1.123 24 L CA 0.395 55.212 54.840 -0.037 0.000 0.856 24 L CB -0.110 41.936 42.059 -0.022 0.000 0.985 24 L HN 0.027 nan 8.230 nan 0.000 0.456 25 A N 0.302 123.089 122.820 -0.056 0.000 2.930 25 A HA -0.179 4.141 4.320 -0.000 0.000 0.273 25 A C 0.449 177.996 177.584 -0.062 0.000 1.435 25 A CA 0.236 52.245 52.037 -0.048 0.000 0.780 25 A CB -2.393 16.586 19.000 -0.036 0.000 1.034 25 A HN 0.283 nan 8.150 nan 0.000 0.562 26 L N -0.991 120.168 121.223 -0.106 0.000 2.474 26 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 26 L C 1.449 178.296 176.870 -0.038 0.000 1.232 26 L CA 0.044 54.802 54.840 -0.136 0.000 0.821 26 L CB 0.232 42.060 42.059 -0.386 0.000 1.108 26 L HN 0.822 nan 8.230 nan 0.000 0.495 27 A N 0.769 123.604 122.820 0.025 0.000 2.540 27 A HA -0.047 4.273 4.320 -0.000 0.000 0.239 27 A C 1.253 178.918 177.584 0.136 0.000 1.061 27 A CA -0.010 52.091 52.037 0.106 0.000 0.758 27 A CB -0.051 19.042 19.000 0.155 0.000 0.991 27 A HN 0.926 nan 8.150 nan 0.000 0.502 28 E N 1.180 121.444 120.200 0.107 0.000 2.333 28 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 28 E C -0.092 176.432 176.600 -0.127 0.000 1.010 28 E CA 1.450 57.845 56.400 -0.008 0.000 0.841 28 E CB -0.075 29.595 29.700 -0.051 0.000 0.757 28 E HN 0.851 nan 8.360 nan 0.000 0.508 29 Y N -1.029 119.318 120.300 0.079 0.000 2.607 29 Y HA 0.075 4.625 4.550 -0.000 0.000 0.266 29 Y C -0.234 175.718 175.900 0.086 0.000 1.178 29 Y CA -0.715 57.422 58.100 0.062 0.000 1.226 29 Y CB 0.082 38.563 38.460 0.034 0.000 1.144 29 Y HN 0.031 nan 8.280 nan 0.000 0.528 30 Y N 1.266 121.615 120.300 0.081 0.000 2.916 30 Y HA -0.026 4.524 4.550 -0.000 0.000 0.344 30 Y C 1.547 177.455 175.900 0.012 0.000 1.282 30 Y CA 0.202 58.329 58.100 0.046 0.000 1.604 30 Y CB 0.698 39.180 38.460 0.037 0.000 1.207 30 Y HN 0.306 nan 8.280 nan 0.000 0.561 31 G N 3.512 112.041 108.800 -0.452 0.000 2.462 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 31 G C 0.278 174.761 174.900 -0.694 0.000 1.121 31 G CA 0.657 45.477 45.100 -0.468 0.000 0.758 31 G HN 0.935 nan 8.290 nan 0.000 0.559 32 E N -0.626 118.745 120.200 -1.381 0.000 2.287 32 E HA -0.206 4.144 4.350 -0.000 0.000 0.229 32 E C -0.328 175.557 176.600 -1.192 0.000 1.194 32 E CA 0.571 56.295 56.400 -1.127 0.000 0.704 32 E CB -1.898 27.536 29.700 -0.443 0.000 1.216 32 E HN 0.876 nan 8.360 nan 0.000 0.381 33 N N -2.082 115.984 118.700 -1.057 0.000 3.020 33 N HA 0.378 5.118 4.740 -0.000 0.000 0.248 33 N C 0.016 175.437 175.510 -0.148 0.000 1.480 33 N CA -0.972 51.758 53.050 -0.534 0.000 0.874 33 N CB 0.200 38.514 38.487 -0.289 0.000 1.433 33 N HN -0.086 nan 8.380 nan 0.000 0.530 34 L N 0.461 121.700 121.223 0.028 0.000 1.989 34 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 34 L C 1.389 178.272 176.870 0.021 0.000 1.071 34 L CA 1.853 56.738 54.840 0.074 0.000 0.749 34 L CB -1.052 41.037 42.059 0.050 0.000 0.890 34 L HN 0.694 nan 8.230 nan 0.000 0.431 35 D N -0.687 119.703 120.400 -0.016 0.000 2.123 35 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 35 D C 2.095 178.389 176.300 -0.010 0.000 0.992 35 D CA 1.504 55.494 54.000 -0.018 0.000 0.833 35 D CB 0.048 40.830 40.800 -0.030 0.000 0.954 35 D HN 0.384 nan 8.370 nan 0.000 0.455 36 A N 1.205 123.997 122.820 -0.048 0.000 1.877 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 36 A C 1.443 179.125 177.584 0.163 0.000 1.186 36 A CA 0.508 52.527 52.037 -0.031 0.000 0.620 36 A CB -0.693 18.125 19.000 -0.303 0.000 0.822 36 A HN 0.219 nan 8.150 nan 0.000 0.443 40 A N 0.876 123.738 122.820 0.070 0.000 1.969 40 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 40 A C 1.974 179.558 177.584 -0.001 0.000 1.169 40 A CA 1.126 53.187 52.037 0.039 0.000 0.635 40 A CB -0.189 18.829 19.000 0.030 0.000 0.810 40 A HN 0.119 nan 8.150 nan 0.000 0.445 41 L N 0.002 121.231 121.223 0.010 0.000 2.034 41 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 41 L C 2.819 179.764 176.870 0.124 0.000 1.074 41 L CA 2.529 57.409 54.840 0.067 0.000 0.748 41 L CB -1.342 40.748 42.059 0.052 0.000 0.905 41 L HN 0.572 nan 8.230 nan 0.000 0.439 42 T N -3.072 111.535 114.554 0.088 0.000 3.163 42 T HA 0.342 4.692 4.350 -0.000 0.000 0.260 42 T C 0.750 175.490 174.700 0.066 0.000 1.156 42 T CA 0.441 62.595 62.100 0.090 0.000 1.072 42 T CB -0.497 68.403 68.868 0.054 0.000 0.937 42 T HN 0.320 nan 8.240 nan 0.000 0.528 46 E N 3.332 123.309 120.200 -0.372 0.000 2.115 46 E HA 0.544 4.894 4.350 -0.000 0.000 0.282 46 E C -1.292 175.135 176.600 -0.289 0.000 0.987 46 E CA -0.429 55.800 56.400 -0.286 0.000 0.797 46 E CB 0.747 30.374 29.700 -0.121 0.000 1.086 46 E HN 0.525 nan 8.360 nan 0.000 0.397 47 Y N 3.282 123.594 120.300 0.021 0.000 2.298 47 Y HA 0.303 4.853 4.550 -0.000 0.000 0.329 47 Y C -1.577 174.331 175.900 0.013 0.000 1.293 47 Y CA -2.036 56.076 58.100 0.020 0.000 1.388 47 Y CB -0.139 38.335 38.460 0.022 0.000 1.309 47 Y HN 0.538 nan 8.280 nan 0.000 0.544 48 P HA 0.357 nan 4.420 nan 0.000 0.279 48 P C -1.536 175.889 177.300 0.208 0.000 1.252 48 P CA -0.570 62.673 63.100 0.238 0.000 0.811 48 P CB 0.808 32.574 31.700 0.110 0.000 1.035 49 L N 1.636 123.013 121.223 0.256 0.000 2.362 49 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 49 L C -1.329 175.588 176.870 0.079 0.000 1.002 49 L CA -0.650 54.284 54.840 0.157 0.000 0.818 49 L CB 2.155 44.345 42.059 0.217 0.000 1.298 49 L HN 0.060 nan 8.230 nan 0.000 0.420 50 V N 5.963 125.892 119.914 0.025 0.000 2.326 50 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 50 V C -0.295 175.767 176.094 -0.053 0.000 1.015 50 V CA -0.478 61.817 62.300 -0.009 0.000 0.823 50 V CB 1.251 33.069 31.823 -0.008 0.000 1.009 50 V HN 0.676 nan 8.190 nan 0.000 0.436 51 L N 4.979 126.140 121.223 -0.103 0.000 2.265 51 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 51 L C 0.109 176.887 176.870 -0.154 0.000 1.033 51 L CA -0.063 54.653 54.840 -0.207 0.000 0.814 51 L CB 1.580 43.373 42.059 -0.442 0.000 1.203 51 L HN 0.819 nan 8.230 nan 0.000 0.423 55 Q N 2.076 121.906 119.800 0.050 0.000 2.463 55 Q HA -0.200 4.140 4.340 -0.000 0.000 0.299 55 Q C -1.253 174.693 176.000 -0.089 0.000 1.353 55 Q CA 1.125 56.914 55.803 -0.023 0.000 0.828 55 Q CB -1.560 27.129 28.738 -0.081 0.000 1.157 55 Q HN 0.519 nan 8.270 nan 0.000 0.436 56 F N 0.685 120.629 119.950 -0.010 0.000 2.515 56 F HA 0.151 4.677 4.527 -0.001 0.000 0.353 56 F C 1.127 176.925 175.800 -0.003 0.000 1.213 56 F CA 0.392 58.388 58.000 -0.007 0.000 1.194 56 F CB 0.542 39.537 39.000 -0.007 0.000 1.488 56 F HN 0.162 nan 8.300 nan 0.000 0.619 57 E N -1.049 119.181 120.200 0.049 0.000 3.323 57 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 57 E C -0.148 176.444 176.600 -0.014 0.000 1.177 57 E CA -0.599 55.825 56.400 0.040 0.000 1.790 57 E CB -0.186 29.531 29.700 0.028 0.000 2.303 57 E HN 0.076 nan 8.360 nan 0.000 0.920 58 Q N 0.566 120.343 119.800 -0.038 0.000 0.731 58 Q HA -0.356 3.984 4.340 -0.000 0.000 0.441 58 Q C 1.047 177.024 176.000 -0.038 0.000 1.064 58 Q CA 1.560 57.332 55.803 -0.052 0.000 0.314 58 Q CB -1.150 27.530 28.738 -0.096 0.000 5.507 58 Q HN 0.525 nan 8.270 nan 0.000 0.398 59 S N 0.024 115.700 115.700 -0.039 0.000 4.150 59 S HA -0.291 4.179 4.470 -0.000 0.000 0.537 59 S C 0.307 174.899 174.600 -0.013 0.000 1.375 59 S CA 2.600 60.784 58.200 -0.026 0.000 3.753 59 S CB -0.404 62.778 63.200 -0.029 0.000 1.831 59 S HN 0.488 nan 8.310 nan 0.000 0.455 60 K N 2.090 122.486 120.400 -0.006 0.000 2.805 60 K HA 0.354 4.674 4.320 -0.000 0.000 0.227 60 K C 0.711 177.317 176.600 0.009 0.000 1.207 60 K CA -0.109 56.180 56.287 0.004 0.000 1.153 60 K CB 0.421 32.927 32.500 0.010 0.000 1.688 60 K HN 0.637 nan 8.250 nan 0.000 0.467 61 Q N 0.309 120.112 119.800 0.005 0.000 2.576 61 Q HA -0.041 4.298 4.340 -0.000 0.000 0.218 61 Q C 0.781 176.791 176.000 0.016 0.000 0.983 61 Q CA 0.700 56.510 55.803 0.011 0.000 0.920 61 Q CB -0.185 28.556 28.738 0.006 0.000 0.973 61 Q HN 0.434 nan 8.270 nan 0.000 0.528 62 L N 0.778 122.009 121.223 0.014 0.000 2.798 62 L HA 0.005 4.344 4.340 -0.000 0.000 0.254 62 L C -0.201 176.681 176.870 0.021 0.000 1.176 62 L CA 0.055 54.904 54.840 0.015 0.000 0.991 62 L CB -0.662 41.404 42.059 0.012 0.000 1.225 62 L HN 0.081 nan 8.230 nan 0.000 0.420 63 T N -0.604 113.966 114.554 0.027 0.000 3.455 63 T HA -0.164 4.186 4.350 -0.000 0.000 0.416 63 T C 0.340 175.064 174.700 0.040 0.000 0.766 63 T CA 0.256 62.378 62.100 0.036 0.000 2.199 63 T CB -0.938 67.948 68.868 0.031 0.000 1.725 63 T HN 0.566 nan 8.240 nan 0.000 0.751 64 E N 2.641 122.869 120.200 0.048 0.000 1.855 64 E HA -0.016 4.334 4.350 -0.000 0.000 0.259 64 E C 0.618 177.256 176.600 0.062 0.000 1.229 64 E CA -0.094 56.336 56.400 0.050 0.000 1.042 64 E CB -0.194 29.536 29.700 0.050 0.000 1.079 64 E HN 0.564 nan 8.360 nan 0.000 0.434 65 N N 2.626 121.355 118.700 0.048 0.000 1.863 65 N HA -0.145 4.595 4.740 -0.000 0.000 0.317 65 N C 0.095 175.638 175.510 0.055 0.000 1.256 65 N CA 1.128 54.205 53.050 0.045 0.000 0.793 65 N CB 0.154 38.663 38.487 0.035 0.000 1.017 65 N HN 0.718 nan 8.380 nan 0.000 0.498 66 G N 0.975 109.805 108.800 0.050 0.000 3.445 66 G HA2 0.146 4.105 3.960 -0.000 0.000 0.634 66 G HA3 0.146 4.105 3.960 -0.000 0.000 0.634 66 G C 0.379 175.315 174.900 0.060 0.000 0.909 66 G CA -0.151 44.979 45.100 0.050 0.000 0.740 66 G HN 1.059 nan 8.290 nan 0.000 0.441 67 A N 1.110 123.946 122.820 0.026 0.000 2.510 67 A HA 0.349 4.669 4.320 -0.000 0.000 0.189 67 A C 1.457 178.984 177.584 -0.094 0.000 2.148 67 A CA 1.259 53.285 52.037 -0.019 0.000 1.512 67 A CB -0.747 18.290 19.000 0.063 0.000 1.217 67 A HN 1.425 nan 8.150 nan 0.000 0.371 68 E N 1.809 121.979 120.200 -0.050 0.000 2.204 68 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 68 E C 1.976 178.557 176.600 -0.031 0.000 0.989 68 E CA 2.050 58.418 56.400 -0.052 0.000 0.824 68 E CB -0.207 29.480 29.700 -0.022 0.000 0.756 68 E HN 0.743 nan 8.360 nan 0.000 0.477 69 S N -1.150 114.541 115.700 -0.014 0.000 2.383 69 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 69 S C 2.076 176.675 174.600 -0.003 0.000 1.026 69 S CA 1.040 59.239 58.200 -0.001 0.000 0.981 69 S CB -0.454 62.755 63.200 0.014 0.000 0.818 69 S HN 0.114 nan 8.310 nan 0.000 0.472 70 V N 1.556 121.460 119.914 -0.017 0.000 2.453 70 V HA -0.009 4.111 4.120 -0.000 0.000 0.247 70 V C 2.410 178.545 176.094 0.068 0.000 1.048 70 V CA 1.442 63.736 62.300 -0.010 0.000 1.049 70 V CB -0.701 31.083 31.823 -0.064 0.000 0.672 70 V HN 0.467 nan 8.190 nan 0.000 0.457 71 L N -0.044 121.191 121.223 0.020 0.000 2.141 71 L HA -0.102 4.237 4.340 -0.000 0.000 0.209 71 L C 2.450 179.379 176.870 0.098 0.000 1.094 71 L CA 1.774 56.654 54.840 0.066 0.000 0.763 71 L CB -0.770 41.238 42.059 -0.085 0.000 0.908 71 L HN 0.241 nan 8.230 nan 0.000 0.437 72 Q N -0.462 119.358 119.800 0.034 0.000 2.096 72 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 72 Q C 2.335 178.347 176.000 0.019 0.000 0.982 72 Q CA 1.950 57.767 55.803 0.023 0.000 0.850 72 Q CB -0.816 27.924 28.738 0.005 0.000 0.901 72 Q HN 0.486 nan 8.270 nan 0.000 0.422 73 V N 0.442 120.343 119.914 -0.021 0.000 2.392 73 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 73 V C 2.061 178.081 176.094 -0.125 0.000 1.059 73 V CA 1.664 63.901 62.300 -0.105 0.000 1.051 73 V CB -0.746 30.959 31.823 -0.197 0.000 0.658 73 V HN 0.150 nan 8.190 nan 0.000 0.455 74 F N 0.420 120.372 119.950 0.003 0.000 2.186 74 F HA -0.050 4.477 4.527 0.000 0.000 0.299 74 F C 2.564 178.363 175.800 -0.002 0.000 1.090 74 F CA 1.292 59.298 58.000 0.009 0.000 1.307 74 F CB -0.465 38.531 39.000 -0.007 0.000 1.019 74 F HN -0.004 nan 8.300 nan 0.000 0.489 75 R N 0.286 120.884 120.500 0.163 0.000 2.115 75 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 75 R C 1.857 178.183 176.300 0.044 0.000 1.111 75 R CA 1.488 57.638 56.100 0.083 0.000 0.976 75 R CB -0.485 29.845 30.300 0.050 0.000 0.870 75 R HN 0.422 nan 8.270 nan 0.000 0.445 76 E N 0.767 120.984 120.200 0.028 0.000 2.112 76 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 76 E C 2.051 178.653 176.600 0.003 0.000 0.979 76 E CA 0.777 57.181 56.400 0.008 0.000 0.814 76 E CB -0.049 29.650 29.700 -0.002 0.000 0.762 76 E HN 0.303 nan 8.360 nan 0.000 0.460 77 A N 2.111 124.938 122.820 0.012 0.000 1.940 77 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 77 A C 2.110 179.680 177.584 -0.024 0.000 1.176 77 A CA 1.746 53.786 52.037 0.006 0.000 0.631 77 A CB -0.385 18.646 19.000 0.052 0.000 0.814 77 A HN 0.090 nan 8.150 nan 0.000 0.446 78 K N -0.390 120.013 120.400 0.004 0.000 2.062 78 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 78 K C 2.033 178.617 176.600 -0.027 0.000 1.051 78 K CA 1.008 57.284 56.287 -0.019 0.000 0.941 78 K CB -0.324 32.185 32.500 0.015 0.000 0.719 78 K HN 0.320 nan 8.250 nan 0.000 0.440 79 A N 0.775 123.588 122.820 -0.012 0.000 2.076 79 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 79 A C 1.245 178.816 177.584 -0.022 0.000 1.160 79 A CA 1.504 53.533 52.037 -0.013 0.000 0.653 79 A CB -0.220 18.776 19.000 -0.006 0.000 0.801 79 A HN 0.488 nan 8.150 nan 0.000 0.455 80 E N -2.015 118.166 120.200 -0.032 0.000 3.167 80 E HA 0.403 4.753 4.350 -0.000 0.000 0.210 80 E C 0.791 177.355 176.600 -0.059 0.000 1.004 80 E CA 0.293 56.672 56.400 -0.037 0.000 1.256 80 E CB -0.313 29.372 29.700 -0.026 0.000 1.193 80 E HN 0.562 nan 8.360 nan 0.000 0.448 81 G N 0.361 109.116 108.800 -0.074 0.000 2.258 81 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 81 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 81 G C 0.533 175.320 174.900 -0.187 0.000 1.006 81 G CA -0.229 44.810 45.100 -0.102 0.000 0.620 81 G HN 0.587 nan 8.290 nan 0.000 0.511 82 A N 0.840 123.505 122.820 -0.259 0.000 2.548 82 A HA 0.418 4.738 4.320 -0.000 0.000 0.247 82 A C 0.592 177.939 177.584 -0.396 0.000 1.067 82 A CA 0.995 52.700 52.037 -0.553 0.000 0.757 82 A CB 0.150 18.839 19.000 -0.518 0.000 0.996 82 A HN 0.482 nan 8.150 nan 0.000 0.504 83 D N 2.948 123.089 120.400 -0.430 0.000 2.597 83 D HA 0.177 4.817 4.640 -0.000 0.000 0.228 83 D C -0.370 175.888 176.300 -0.070 0.000 1.120 83 D CA 0.340 54.242 54.000 -0.163 0.000 1.083 83 D CB -0.642 40.117 40.800 -0.068 0.000 1.116 83 D HN 0.409 nan 8.370 nan 0.000 0.487 84 I N 1.629 122.164 120.570 -0.058 0.000 2.355 84 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 84 I C 0.341 176.467 176.117 0.015 0.000 0.999 84 I CA -0.514 60.809 61.300 0.038 0.000 1.163 84 I CB 1.890 39.949 38.000 0.099 0.000 1.316 84 I HN -0.108 nan 8.210 nan 0.000 0.454 85 T N 7.085 121.647 114.554 0.012 0.000 2.743 85 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 85 T C 0.001 174.687 174.700 -0.023 0.000 0.972 85 T CA -0.348 61.749 62.100 -0.005 0.000 0.967 85 T CB 0.515 69.382 68.868 -0.003 0.000 0.926 85 T HN 0.170 nan 8.240 nan 0.000 0.459 86 I N 5.229 125.783 120.570 -0.027 0.000 2.315 86 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 86 I C -0.003 176.090 176.117 -0.040 0.000 1.006 86 I CA -0.841 60.429 61.300 -0.051 0.000 1.265 86 I CB 1.089 39.062 38.000 -0.045 0.000 1.387 86 I HN 0.462 nan 8.210 nan 0.000 0.475 87 I N 7.333 127.875 120.570 -0.047 0.000 2.328 87 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 87 I C 0.036 176.142 176.117 -0.019 0.000 1.012 87 I CA -0.490 60.794 61.300 -0.026 0.000 1.195 87 I CB 1.249 39.236 38.000 -0.021 0.000 1.350 87 I HN 0.277 nan 8.210 nan 0.000 0.464 88 L N 6.953 128.170 121.223 -0.009 0.000 2.259 88 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 88 L C 0.507 177.390 176.870 0.021 0.000 1.051 88 L CA 0.000 54.844 54.840 0.007 0.000 0.824 88 L CB 0.776 42.837 42.059 0.002 0.000 1.206 88 L HN 0.739 nan 8.230 nan 0.000 0.429 89 S N 0.000 115.724 115.700 0.040 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.219 58.200 0.032 0.000 1.107 89 S CB 0.000 63.211 63.200 0.019 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517