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 2vxj_1_P DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.701 177.584 0.196 0.000 1.274 1 A CA 0.000 52.112 52.037 0.126 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 W N 1.441 122.751 121.300 0.017 0.000 2.785 2 W HA 0.740 5.400 4.660 0.000 0.000 0.333 2 W C -0.690 175.841 176.519 0.019 0.000 1.062 2 W CA -0.424 56.932 57.345 0.019 0.000 1.233 2 W CB 1.791 31.264 29.460 0.021 0.000 1.413 2 W HN 0.849 nan 8.180 nan 0.000 0.489 3 K N 4.506 124.446 120.400 -0.768 0.000 2.443 3 K HA 0.866 5.186 4.320 0.000 0.000 0.252 3 K C -0.608 175.173 176.600 -1.365 0.000 0.933 3 K CA -0.293 55.542 56.287 -0.754 0.000 0.792 3 K CB 1.814 34.101 32.500 -0.356 0.000 1.185 3 K HN 0.761 nan 8.250 nan 0.000 0.425 4 G N 1.623 109.733 108.800 -1.152 0.000 2.428 4 G HA2 0.304 4.264 3.960 0.000 0.000 0.304 4 G HA3 0.304 4.264 3.960 0.000 0.000 0.304 4 G C -1.779 173.013 174.900 -0.179 0.000 1.303 4 G CA -0.727 43.881 45.100 -0.821 0.000 0.825 4 G HN 0.617 nan 8.290 nan 0.000 0.484 5 E N -1.000 119.223 120.200 0.039 0.000 2.212 5 E HA 0.636 4.986 4.350 0.000 0.000 0.268 5 E C -1.247 175.481 176.600 0.214 0.000 0.902 5 E CA -0.751 55.721 56.400 0.119 0.000 0.779 5 E CB 2.306 32.037 29.700 0.052 0.000 1.172 5 E HN 0.326 nan 8.360 nan 0.000 0.409 6 V N 4.927 124.961 119.914 0.201 0.000 2.349 6 V HA 0.259 4.379 4.120 0.000 0.000 0.284 6 V C -0.544 175.594 176.094 0.072 0.000 1.014 6 V CA -0.834 61.579 62.300 0.188 0.000 0.826 6 V CB 0.919 32.905 31.823 0.272 0.000 1.009 6 V HN 0.662 nan 8.190 nan 0.000 0.431 7 L N 3.655 124.900 121.223 0.037 0.000 2.410 7 L HA 0.381 4.721 4.340 0.000 0.000 0.273 7 L C 1.639 178.447 176.870 -0.102 0.000 1.152 7 L CA 0.880 55.690 54.840 -0.050 0.000 0.855 7 L CB 1.192 43.238 42.059 -0.021 0.000 1.129 7 L HN 0.741 nan 8.230 nan 0.000 0.463 8 A N 3.584 126.198 122.820 -0.343 0.000 1.978 8 A HA -0.189 4.131 4.320 0.000 0.000 0.220 8 A C 1.619 179.070 177.584 -0.221 0.000 1.170 8 A CA 1.774 53.367 52.037 -0.740 0.000 0.636 8 A CB -0.659 17.577 19.000 -1.273 0.000 0.810 8 A HN 0.905 nan 8.150 nan 0.000 0.448 9 N N -0.303 118.356 118.700 -0.067 0.000 2.322 9 N HA -0.037 4.703 4.740 0.000 0.000 0.194 9 N C -0.094 175.502 175.510 0.144 0.000 1.126 9 N CA 0.145 53.260 53.050 0.108 0.000 0.845 9 N CB -0.656 37.848 38.487 0.027 0.000 0.976 9 N HN 0.249 nan 8.380 nan 0.000 0.475 10 N N 1.739 120.503 118.700 0.105 0.000 2.807 10 N HA 0.002 4.742 4.740 0.000 0.000 0.259 10 N C 0.704 176.159 175.510 -0.092 0.000 1.149 10 N CA -0.056 53.007 53.050 0.022 0.000 1.042 10 N CB 0.320 38.825 38.487 0.031 0.000 1.367 10 N HN 0.320 nan 8.380 nan 0.000 0.516 11 E N 2.422 122.431 120.200 -0.317 0.000 2.118 11 E HA -0.208 4.142 4.350 0.000 0.000 0.195 11 E C 1.318 177.657 176.600 -0.435 0.000 0.992 11 E CA 1.341 57.238 56.400 -0.837 0.000 0.804 11 E CB 0.135 29.384 29.700 -0.751 0.000 0.741 11 E HN 0.665 nan 8.360 nan 0.000 0.458 12 A N 0.427 123.118 122.820 -0.214 0.000 2.014 12 A HA 0.223 4.543 4.320 0.000 0.000 0.218 12 A C 1.230 178.765 177.584 -0.081 0.000 1.163 12 A CA 1.252 53.214 52.037 -0.125 0.000 0.652 12 A CB -0.622 18.332 19.000 -0.077 0.000 0.808 12 A HN 0.494 nan 8.150 nan 0.000 0.449 13 G N -1.749 107.020 108.800 -0.052 0.000 2.712 13 G HA2 0.100 4.060 3.960 0.000 0.000 0.683 13 G HA3 0.100 4.060 3.960 0.000 0.000 0.683 13 G C -0.646 174.259 174.900 0.008 0.000 1.320 13 G CA -0.060 45.041 45.100 0.002 0.000 0.847 13 G HN 0.813 nan 8.290 nan 0.000 0.553 14 Q N -0.361 119.454 119.800 0.025 0.000 2.347 14 Q HA 0.605 4.946 4.340 0.000 0.000 0.262 14 Q C 0.246 176.206 176.000 -0.067 0.000 0.980 14 Q CA -0.599 55.222 55.803 0.031 0.000 0.867 14 Q CB 1.482 30.296 28.738 0.127 0.000 1.242 14 Q HN 1.010 nan 8.270 nan 0.000 0.453 15 V N 3.769 123.641 119.914 -0.070 0.000 2.715 15 V HA 0.354 4.474 4.120 0.000 0.000 0.299 15 V C 0.784 176.707 176.094 -0.286 0.000 1.054 15 V CA 0.198 62.411 62.300 -0.145 0.000 1.077 15 V CB 0.755 32.532 31.823 -0.078 0.000 0.972 15 V HN 0.983 nan 8.190 nan 0.000 0.484 16 T N 0.087 114.336 114.554 -0.507 0.000 2.919 16 T HA 0.352 4.702 4.350 0.000 0.000 0.282 16 T C 0.938 175.354 174.700 -0.472 0.000 1.020 16 T CA 0.038 61.542 62.100 -0.992 0.000 0.994 16 T CB 1.629 69.588 68.868 -1.515 0.000 1.180 16 T HN 0.762 nan 8.240 nan 0.000 0.566 17 S N -0.317 115.151 115.700 -0.387 0.000 2.593 17 S HA 0.209 4.679 4.470 0.000 0.000 0.217 17 S C 0.681 175.255 174.600 -0.043 0.000 0.966 17 S CA -0.557 57.617 58.200 -0.043 0.000 0.914 17 S CB -0.486 62.825 63.200 0.186 0.000 0.776 17 S HN 0.622 nan 8.310 nan 0.000 0.523 18 I N 3.493 123.988 120.570 -0.124 0.000 2.379 18 I HA 0.278 4.448 4.170 0.000 0.000 0.290 18 I C -0.291 175.813 176.117 -0.022 0.000 1.063 18 I CA -0.777 60.501 61.300 -0.037 0.000 1.351 18 I CB 0.279 38.264 38.000 -0.025 0.000 1.410 18 I HN 0.197 nan 8.210 nan 0.000 0.505 19 I N 7.769 128.343 120.570 0.007 0.000 2.291 19 I HA 0.105 4.275 4.170 0.000 0.000 0.290 19 I C -0.060 176.080 176.117 0.038 0.000 1.050 19 I CA -0.871 60.442 61.300 0.021 0.000 1.245 19 I CB 0.029 38.030 38.000 0.001 0.000 1.405 19 I HN 0.403 nan 8.210 nan 0.000 0.478 20 Y N 7.782 128.084 120.300 0.003 0.000 2.480 20 Y HA 0.209 4.759 4.550 0.000 0.000 0.341 20 Y C 0.283 176.195 175.900 0.021 0.000 1.031 20 Y CA 0.212 58.330 58.100 0.030 0.000 1.295 20 Y CB 0.230 38.729 38.460 0.065 0.000 1.162 20 Y HN 0.505 nan 8.280 nan 0.000 0.523 21 N N 7.588 125.956 118.700 -0.552 0.000 2.472 21 N HA 0.349 5.089 4.740 0.000 0.000 0.289 21 N C -2.842 172.396 175.510 -0.453 0.000 1.156 21 N CA -2.038 50.800 53.050 -0.352 0.000 0.940 21 N CB 1.114 39.470 38.487 -0.219 0.000 1.200 21 N HN 0.386 nan 8.380 nan 0.000 0.511 22 P HA 0.021 nan 4.420 nan 0.000 0.263 22 P C 0.852 178.073 177.300 -0.132 0.000 1.175 22 P CA 0.921 63.971 63.100 -0.084 0.000 0.761 22 P CB 0.258 31.938 31.700 -0.033 0.000 0.794 23 G N 1.818 110.570 108.800 -0.080 0.000 2.212 23 G HA2 -0.241 3.719 3.960 0.000 0.000 0.266 23 G HA3 -0.241 3.719 3.960 0.000 0.000 0.266 23 G C 0.135 174.969 174.900 -0.110 0.000 0.978 23 G CA -0.025 45.029 45.100 -0.077 0.000 0.632 23 G HN 0.504 nan 8.290 nan 0.000 0.537 24 D N 0.005 120.243 120.400 -0.270 0.000 2.399 24 D HA 0.450 5.090 4.640 0.000 0.000 0.241 24 D C 0.466 176.776 176.300 0.016 0.000 1.133 24 D CA 0.227 54.069 54.000 -0.264 0.000 0.890 24 D CB 1.574 41.979 40.800 -0.658 0.000 1.201 24 D HN 0.188 nan 8.370 nan 0.000 0.432 25 V N 3.585 123.529 119.914 0.049 0.000 2.409 25 V HA 0.428 4.548 4.120 0.000 0.000 0.291 25 V C 0.252 176.433 176.094 0.145 0.000 1.020 25 V CA -0.749 61.617 62.300 0.109 0.000 0.848 25 V CB 1.054 32.888 31.823 0.018 0.000 0.990 25 V HN 0.368 nan 8.190 nan 0.000 0.430 26 I N 1.532 122.255 120.570 0.254 0.000 2.646 26 I HA 0.858 5.028 4.170 0.000 0.000 0.299 26 I C -0.368 175.821 176.117 0.119 0.000 1.036 26 I CA -0.315 61.107 61.300 0.202 0.000 1.074 26 I CB 2.682 40.852 38.000 0.284 0.000 1.258 26 I HN 0.414 nan 8.210 nan 0.000 0.430 27 T N 6.247 120.827 114.554 0.045 0.000 2.841 27 T HA 0.669 5.019 4.350 0.000 0.000 0.283 27 T C -0.391 174.329 174.700 0.034 0.000 1.000 27 T CA -0.368 61.738 62.100 0.010 0.000 0.977 27 T CB 1.459 70.287 68.868 -0.066 0.000 0.979 27 T HN 0.435 nan 8.240 nan 0.000 0.446 28 I N 2.596 123.179 120.570 0.021 0.000 2.498 28 I HA 0.542 4.712 4.170 0.000 0.000 0.290 28 I C -0.893 175.238 176.117 0.024 0.000 1.032 28 I CA -1.159 60.150 61.300 0.014 0.000 1.073 28 I CB 2.176 40.144 38.000 -0.054 0.000 1.251 28 I HN 0.241 nan 8.210 nan 0.000 0.426 29 V N 4.930 124.866 119.914 0.037 0.000 2.444 29 V HA 0.721 4.841 4.120 0.000 0.000 0.294 29 V C 0.038 176.136 176.094 0.006 0.000 1.022 29 V CA -0.450 61.861 62.300 0.020 0.000 0.850 29 V CB 1.595 33.439 31.823 0.035 0.000 0.992 29 V HN 0.844 nan 8.190 nan 0.000 0.426 30 A N 3.969 126.762 122.820 -0.045 0.000 2.350 30 A HA 1.034 5.354 4.320 0.000 0.000 0.324 30 A C -0.213 177.295 177.584 -0.127 0.000 1.118 30 A CA -0.144 51.849 52.037 -0.074 0.000 0.783 30 A CB 1.744 20.650 19.000 -0.155 0.000 1.236 30 A HN 1.503 nan 8.150 nan 0.000 0.457 31 A N 0.580 123.355 122.820 -0.075 0.000 2.587 31 A HA 1.013 5.333 4.320 0.000 0.000 0.293 31 A C 0.077 177.676 177.584 0.026 0.000 1.087 31 A CA 0.064 52.040 52.037 -0.102 0.000 0.692 31 A CB 1.150 20.114 19.000 -0.060 0.000 1.291 31 A HN 2.854 nan 8.150 nan 0.000 0.407 32 G N -1.382 107.350 108.800 -0.113 0.000 2.331 32 G HA2 0.285 4.245 3.960 0.000 0.000 0.402 32 G HA3 0.285 4.245 3.960 0.000 0.000 0.402 32 G C -1.604 173.199 174.900 -0.161 0.000 1.275 32 G CA -0.378 44.709 45.100 -0.022 0.000 1.003 32 G HN 1.391 nan 8.290 nan 0.000 0.500 33 W N -0.105 121.373 121.300 0.297 0.000 2.883 33 W HA 0.791 5.451 4.660 -0.000 0.000 0.335 33 W C 0.198 176.744 176.519 0.046 0.000 1.083 33 W CA -0.007 57.473 57.345 0.225 0.000 1.233 33 W CB 2.583 32.099 29.460 0.093 0.000 1.412 33 W HN 1.370 nan 8.180 nan 0.000 0.490 34 A N 1.589 124.609 122.820 0.333 0.000 2.609 34 A HA 0.842 5.162 4.320 0.000 0.000 0.291 34 A C -1.419 176.348 177.584 0.306 0.000 1.096 34 A CA -0.682 51.390 52.037 0.059 0.000 0.684 34 A CB 2.003 20.775 19.000 -0.380 0.000 1.282 34 A HN 0.400 nan 8.150 nan 0.000 0.412 35 S N -1.153 114.634 115.700 0.145 0.000 2.570 35 S HA 0.601 5.071 4.470 0.000 0.000 0.286 35 S C -0.407 174.277 174.600 0.141 0.000 1.099 35 S CA -0.232 58.117 58.200 0.250 0.000 0.913 35 S CB 0.949 64.207 63.200 0.096 0.000 1.085 35 S HN 1.367 nan 8.310 nan 0.000 0.480 36 Y N 1.649 122.076 120.300 0.210 0.000 2.493 36 Y HA 0.644 5.194 4.550 0.000 0.000 0.275 36 Y C 1.192 177.097 175.900 0.009 0.000 1.183 36 Y CA 0.170 58.326 58.100 0.092 0.000 1.258 36 Y CB -0.066 38.396 38.460 0.004 0.000 1.108 36 Y HN 0.798 nan 8.280 nan 0.000 0.521 37 G N -0.497 108.171 108.800 -0.220 0.000 4.332 37 G HA2 -0.081 3.879 3.960 0.000 0.000 0.198 37 G HA3 -0.081 3.879 3.960 0.000 0.000 0.198 37 G C -2.227 172.581 174.900 -0.154 0.000 1.460 37 G CA -0.450 44.562 45.100 -0.147 0.000 0.900 37 G HN 0.246 nan 8.290 nan 0.000 0.325 38 P HA 0.213 nan 4.420 nan 0.000 0.270 38 P C 1.285 178.543 177.300 -0.070 0.000 1.221 38 P CA 1.281 64.331 63.100 -0.083 0.000 0.788 38 P CB 0.620 32.341 31.700 0.035 0.000 0.904 39 T N -2.754 111.756 114.554 -0.074 0.000 2.951 39 T HA -0.078 4.272 4.350 0.000 0.000 0.268 39 T C 0.911 175.505 174.700 -0.175 0.000 1.073 39 T CA 0.464 62.503 62.100 -0.102 0.000 1.134 39 T CB -0.387 68.429 68.868 -0.086 0.000 0.884 39 T HN 0.371 nan 8.240 nan 0.000 0.479 40 Q N 1.094 120.746 119.800 -0.247 0.000 2.479 40 Q HA 0.214 4.554 4.340 0.000 0.000 0.267 40 Q C -0.524 175.079 176.000 -0.660 0.000 1.071 40 Q CA 0.557 56.053 55.803 -0.512 0.000 0.935 40 Q CB 0.458 28.809 28.738 -0.645 0.000 1.295 40 Q HN 0.428 nan 8.270 nan 0.000 0.476 41 K N 1.153 121.108 120.400 -0.742 0.000 2.443 41 K HA 0.492 4.812 4.320 0.000 0.000 0.251 41 K C -1.257 175.174 176.600 -0.282 0.000 0.972 41 K CA -0.741 55.346 56.287 -0.333 0.000 0.833 41 K CB 1.749 34.238 32.500 -0.019 0.000 1.317 41 K HN 0.531 nan 8.250 nan 0.000 0.441 42 W N 0.052 121.635 121.300 0.472 0.000 2.950 42 W HA 0.359 5.019 4.660 0.000 0.000 0.340 42 W C 0.166 176.980 176.519 0.492 0.000 1.139 42 W CA -0.980 56.658 57.345 0.490 0.000 1.188 42 W CB 1.884 31.556 29.460 0.352 0.000 1.426 42 W HN 0.776 nan 8.180 nan 0.000 0.531 43 G N 1.589 110.622 108.800 0.389 0.000 2.588 43 G HA2 0.256 4.216 3.960 0.000 0.000 0.278 43 G HA3 0.256 4.216 3.960 0.000 0.000 0.278 43 G C -1.564 173.352 174.900 0.026 0.000 1.307 43 G CA -0.773 44.322 45.100 -0.008 0.000 1.016 43 G HN 0.154 nan 8.290 nan 0.000 0.503 44 P HA -0.046 nan 4.420 nan 0.000 0.234 44 P C 0.993 178.107 177.300 -0.311 0.000 1.167 44 P CA 0.918 63.449 63.100 -0.949 0.000 0.763 44 P CB 0.263 31.269 31.700 -1.156 0.000 0.835 45 Q N -0.557 119.177 119.800 -0.109 0.000 2.432 45 Q HA 0.200 4.540 4.340 0.000 0.000 0.205 45 Q C 1.213 177.305 176.000 0.154 0.000 0.945 45 Q CA 0.474 56.297 55.803 0.033 0.000 0.924 45 Q CB -0.150 28.641 28.738 0.088 0.000 1.016 45 Q HN 0.239 nan 8.270 nan 0.000 0.503 46 G N 1.803 110.703 108.800 0.166 0.000 2.593 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 46 G C -0.969 173.936 174.900 0.008 0.000 1.312 46 G CA -0.198 44.984 45.100 0.138 0.000 0.896 46 G HN 0.312 nan 8.290 nan 0.000 0.574 47 D N 0.765 120.956 120.400 -0.349 0.000 2.443 47 D HA 0.380 5.020 4.640 0.000 0.000 0.221 47 D C 1.885 177.821 176.300 -0.607 0.000 1.097 47 D CA -0.261 53.368 54.000 -0.618 0.000 0.865 47 D CB 0.518 40.658 40.800 -1.100 0.000 1.034 47 D HN 0.655 nan 8.370 nan 0.000 0.511 48 R N 2.800 122.849 120.500 -0.752 0.000 2.293 48 R HA -0.038 4.302 4.340 0.000 0.000 0.219 48 R C 0.311 176.208 176.300 -0.672 0.000 1.091 48 R CA 0.882 56.153 56.100 -1.382 0.000 1.004 48 R CB 0.037 29.826 30.300 -0.853 0.000 0.865 48 R HN 0.283 nan 8.270 nan 0.000 0.469 49 E N 0.458 120.473 120.200 -0.309 0.000 2.447 49 E HA -0.028 4.322 4.350 0.000 0.000 0.195 49 E C -0.295 176.275 176.600 -0.049 0.000 1.028 49 E CA 0.192 56.528 56.400 -0.107 0.000 0.876 49 E CB -0.011 29.701 29.700 0.020 0.000 0.885 49 E HN 0.386 nan 8.360 nan 0.000 0.500 50 H N 2.719 121.656 119.070 -0.222 0.000 2.527 50 H HA 0.175 4.731 4.556 0.000 0.000 0.321 50 H C -2.073 173.179 175.328 -0.127 0.000 1.087 50 H CA -2.001 53.934 56.048 -0.189 0.000 1.337 50 H CB 0.803 30.342 29.762 -0.372 0.000 1.440 50 H HN -0.132 nan 8.280 nan 0.000 0.490 51 P HA 0.040 nan 4.420 nan 0.000 0.272 51 P C -0.499 176.636 177.300 -0.275 0.000 1.223 51 P CA -0.388 62.540 63.100 -0.287 0.000 0.784 51 P CB 0.876 32.418 31.700 -0.264 0.000 0.923 52 D N 1.490 121.826 120.400 -0.108 0.000 2.336 52 D HA 0.024 4.664 4.640 0.000 0.000 0.249 52 D C 0.151 176.423 176.300 -0.045 0.000 1.213 52 D CA 0.182 54.157 54.000 -0.043 0.000 0.870 52 D CB 0.383 41.206 40.800 0.038 0.000 1.076 52 D HN 0.229 nan 8.370 nan 0.000 0.483 53 Q N 2.390 122.163 119.800 -0.044 0.000 2.186 53 Q HA 0.369 4.709 4.340 0.000 0.000 0.241 53 Q C 0.558 176.575 176.000 0.029 0.000 0.849 53 Q CA -0.325 55.463 55.803 -0.024 0.000 1.053 53 Q CB 1.012 29.726 28.738 -0.040 0.000 1.146 53 Q HN 0.669 nan 8.270 nan 0.000 0.475 54 G N 1.058 109.908 108.800 0.084 0.000 2.247 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.111 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.111 54 G C -0.246 174.701 174.900 0.077 0.000 1.045 54 G CA -0.723 44.458 45.100 0.135 0.000 0.715 54 G HN 0.198 nan 8.290 nan 0.000 0.485 55 L N 0.425 121.663 121.223 0.025 0.000 2.483 55 L HA 0.326 4.666 4.340 0.000 0.000 0.275 55 L C 2.447 179.159 176.870 -0.263 0.000 1.220 55 L CA 0.005 54.779 54.840 -0.110 0.000 0.833 55 L CB 0.391 42.376 42.059 -0.123 0.000 1.102 55 L HN 0.376 nan 8.230 nan 0.000 0.490 56 I N -1.272 119.211 120.570 -0.146 0.000 2.756 56 I HA -0.042 4.128 4.170 0.000 0.000 0.262 56 I C 0.755 176.724 176.117 -0.246 0.000 1.225 56 I CA 0.585 61.796 61.300 -0.147 0.000 1.472 56 I CB -0.072 37.923 38.000 -0.008 0.000 1.094 56 I HN 0.439 nan 8.210 nan 0.000 0.454 57 C N 2.064 121.191 119.300 -0.288 0.000 2.383 57 C HA 0.441 4.901 4.460 0.000 0.000 0.330 57 C C 1.273 176.097 174.990 -0.277 0.000 1.168 57 C CA -0.580 58.281 59.018 -0.262 0.000 1.374 57 C CB 0.345 27.994 27.740 -0.152 0.000 2.014 57 C HN 0.387 nan 8.230 nan 0.000 0.439 58 H N 1.415 120.445 119.070 -0.068 0.000 2.548 58 H HA 0.046 4.602 4.556 0.000 0.000 0.268 58 H C 0.698 175.955 175.328 -0.118 0.000 0.975 58 H CA 0.821 56.819 56.048 -0.082 0.000 1.195 58 H CB 0.247 29.973 29.762 -0.060 0.000 1.397 58 H HN 0.692 nan 8.280 nan 0.000 0.572 59 D N 0.506 120.885 120.400 -0.034 0.000 2.319 59 D HA 0.283 4.923 4.640 0.000 0.000 0.230 59 D C 0.529 176.707 176.300 -0.204 0.000 1.094 59 D CA 0.146 54.084 54.000 -0.103 0.000 0.856 59 D CB 0.439 41.197 40.800 -0.071 0.000 0.915 59 D HN 0.280 nan 8.370 nan 0.000 0.517 60 A N -0.285 122.395 122.820 -0.233 0.000 2.566 60 A HA 0.575 4.895 4.320 0.000 0.000 0.292 60 A C -0.837 176.559 177.584 -0.314 0.000 1.112 60 A CA -0.700 51.144 52.037 -0.322 0.000 0.707 60 A CB 1.003 19.878 19.000 -0.207 0.000 1.302 60 A HN -0.113 nan 8.150 nan 0.000 0.409 61 F N 0.089 119.973 119.950 -0.111 0.000 2.490 61 F HA 0.327 4.854 4.527 0.000 0.000 0.336 61 F C 1.415 177.082 175.800 -0.222 0.000 1.178 61 F CA -0.577 57.336 58.000 -0.145 0.000 1.301 61 F CB 0.417 39.338 39.000 -0.132 0.000 1.175 61 F HN 0.607 nan 8.300 nan 0.000 0.593 62 C N 2.739 122.006 119.300 -0.054 0.000 2.596 62 C HA 0.380 4.840 4.460 0.000 0.000 0.414 62 C C 1.364 176.120 174.990 -0.390 0.000 1.396 62 C CA 0.941 59.771 59.018 -0.314 0.000 1.698 62 C CB -1.331 26.127 27.740 -0.470 0.000 2.572 62 C HN 1.180 nan 8.230 nan 0.000 0.604 63 G N 4.024 112.541 108.800 -0.472 0.000 2.176 63 G HA2 0.016 3.976 3.960 0.000 0.000 0.253 63 G HA3 0.016 3.976 3.960 0.000 0.000 0.253 63 G C 0.216 174.962 174.900 -0.258 0.000 0.979 63 G CA 0.279 45.093 45.100 -0.477 0.000 0.641 63 G HN 1.714 nan 8.290 nan 0.000 0.530 64 A N -0.397 122.297 122.820 -0.209 0.000 2.304 64 A HA 0.772 5.092 4.320 0.000 0.000 0.271 64 A C 0.310 177.856 177.584 -0.063 0.000 1.091 64 A CA -0.069 51.917 52.037 -0.085 0.000 0.812 64 A CB 0.861 19.812 19.000 -0.083 0.000 1.056 64 A HN 1.408 nan 8.150 nan 0.000 0.489 65 L N 2.279 123.475 121.223 -0.044 0.000 2.331 65 L HA 0.542 4.882 4.340 0.000 0.000 0.278 65 L C 0.099 176.939 176.870 -0.050 0.000 1.106 65 L CA 0.306 55.163 54.840 0.029 0.000 0.824 65 L CB 0.963 42.990 42.059 -0.053 0.000 1.142 65 L HN 0.770 nan 8.230 nan 0.000 0.443 66 V N 3.310 123.213 119.914 -0.019 0.000 3.155 66 V HA 0.784 4.904 4.120 0.000 0.000 0.313 66 V C -0.442 175.616 176.094 -0.060 0.000 1.162 66 V CA -0.863 61.397 62.300 -0.067 0.000 1.048 66 V CB 1.913 33.694 31.823 -0.070 0.000 1.092 66 V HN 0.995 nan 8.190 nan 0.000 0.447 67 M N 0.172 119.713 119.600 -0.098 0.000 2.618 67 M HA 0.735 5.215 4.480 0.000 0.000 0.281 67 M C -1.382 174.865 176.300 -0.089 0.000 1.267 67 M CA -0.819 54.421 55.300 -0.100 0.000 0.845 67 M CB 2.637 35.145 32.600 -0.153 0.000 1.732 67 M HN 0.590 nan 8.290 nan 0.000 0.461 68 K N 1.443 121.797 120.400 -0.077 0.000 2.259 68 K HA 0.723 5.043 4.320 0.000 0.000 0.252 68 K C -1.526 175.039 176.600 -0.059 0.000 0.936 68 K CA -0.602 55.650 56.287 -0.059 0.000 0.810 68 K CB 2.687 35.160 32.500 -0.044 0.000 1.143 68 K HN 0.668 nan 8.250 nan 0.000 0.427 69 I N 2.826 123.374 120.570 -0.037 0.000 2.354 69 I HA 0.208 4.378 4.170 0.000 0.000 0.286 69 I C 0.921 177.043 176.117 0.010 0.000 1.007 69 I CA 0.024 61.317 61.300 -0.011 0.000 1.167 69 I CB 1.103 39.095 38.000 -0.012 0.000 1.320 69 I HN 0.975 nan 8.210 nan 0.000 0.458 70 G N 6.370 115.176 108.800 0.010 0.000 2.622 70 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 70 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 70 G C 0.581 175.480 174.900 -0.002 0.000 1.226 70 G CA 0.267 45.373 45.100 0.010 0.000 0.997 70 G HN 0.621 nan 8.290 nan 0.000 0.551 71 N N 1.696 120.398 118.700 0.003 0.000 2.295 71 N HA 0.290 5.030 4.740 0.000 0.000 0.221 71 N C 1.174 176.683 175.510 -0.001 0.000 1.129 71 N CA 0.908 53.957 53.050 -0.002 0.000 0.836 71 N CB 0.244 38.731 38.487 0.000 0.000 1.040 71 N HN 0.912 nan 8.380 nan 0.000 0.494 72 S N -0.987 114.713 115.700 -0.000 0.000 2.580 72 S HA 0.315 4.785 4.470 0.000 0.000 0.261 72 S C 1.007 175.601 174.600 -0.009 0.000 1.366 72 S CA -0.276 57.923 58.200 -0.001 0.000 0.996 72 S CB 0.824 64.025 63.200 0.001 0.000 0.902 72 S HN 0.183 nan 8.310 nan 0.000 0.566 73 G N 0.306 109.101 108.800 -0.008 0.000 2.588 73 G HA2 0.485 4.445 3.960 0.000 0.000 0.281 73 G HA3 0.485 4.445 3.960 0.000 0.000 0.281 73 G C 0.148 175.032 174.900 -0.026 0.000 1.236 73 G CA -0.256 44.835 45.100 -0.016 0.000 0.969 73 G HN 1.172 nan 8.290 nan 0.000 0.504 74 T N -1.892 112.638 114.554 -0.040 0.000 2.918 74 T HA 0.500 4.850 4.350 0.000 0.000 0.302 74 T C -0.022 174.645 174.700 -0.055 0.000 1.045 74 T CA -0.086 61.981 62.100 -0.055 0.000 1.114 74 T CB 0.742 69.568 68.868 -0.071 0.000 0.965 74 T HN 0.289 nan 8.240 nan 0.000 0.540 75 I N 3.343 123.869 120.570 -0.073 0.000 2.499 75 I HA 0.366 4.536 4.170 0.000 0.000 0.288 75 I C -2.542 173.499 176.117 -0.127 0.000 1.048 75 I CA -2.986 58.267 61.300 -0.078 0.000 1.062 75 I CB 2.506 40.455 38.000 -0.085 0.000 1.238 75 I HN 0.419 nan 8.210 nan 0.000 0.426 76 P HA 0.057 nan 4.420 nan 0.000 0.265 76 P C 0.295 177.473 177.300 -0.202 0.000 1.193 76 P CA 0.017 63.028 63.100 -0.148 0.000 0.765 76 P CB 1.086 32.705 31.700 -0.135 0.000 0.823 77 V N 1.379 121.176 119.914 -0.195 0.000 2.911 77 V HA 0.020 4.140 4.120 0.000 0.000 0.237 77 V C 1.006 176.990 176.094 -0.183 0.000 1.156 77 V CA 0.553 62.719 62.300 -0.223 0.000 1.180 77 V CB -0.850 30.856 31.823 -0.195 0.000 0.932 77 V HN 0.647 nan 8.190 nan 0.000 0.483 78 N N 0.546 119.143 118.700 -0.171 0.000 1.217 78 N HA -0.278 4.462 4.740 0.000 0.000 0.134 78 N C 1.462 176.847 175.510 -0.208 0.000 0.831 78 N CA 2.621 55.567 53.050 -0.173 0.000 0.924 78 N CB -1.397 37.017 38.487 -0.121 0.000 1.146 78 N HN 0.557 nan 8.380 nan 0.000 0.558 79 T N -1.565 112.890 114.554 -0.165 0.000 3.035 79 T HA 0.381 4.731 4.350 0.000 0.000 0.268 79 T C 1.025 175.655 174.700 -0.118 0.000 1.109 79 T CA 1.745 63.748 62.100 -0.160 0.000 1.119 79 T CB -0.318 68.481 68.868 -0.115 0.000 0.900 79 T HN 1.318 nan 8.240 nan 0.000 0.503 80 G N -0.014 108.720 108.800 -0.109 0.000 2.369 80 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 80 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 80 G C -2.202 172.648 174.900 -0.083 0.000 1.298 80 G CA -1.008 44.042 45.100 -0.083 0.000 0.940 80 G HN 0.411 nan 8.290 nan 0.000 0.536 81 L N -0.256 120.929 121.223 -0.063 0.000 2.410 81 L HA 0.681 5.021 4.340 0.000 0.000 0.270 81 L C -1.232 175.719 176.870 0.136 0.000 0.983 81 L CA -0.715 54.097 54.840 -0.047 0.000 0.822 81 L CB 2.417 44.275 42.059 -0.334 0.000 1.285 81 L HN 0.588 nan 8.230 nan 0.000 0.409 82 F N 3.458 123.449 119.950 0.068 0.000 2.402 82 F HA 0.474 5.001 4.527 0.000 0.000 0.355 82 F C 0.680 176.567 175.800 0.145 0.000 1.123 82 F CA -0.478 57.573 58.000 0.086 0.000 1.021 82 F CB 0.733 39.767 39.000 0.057 0.000 1.160 82 F HN 0.472 nan 8.300 nan 0.000 0.451 83 R N 3.716 124.015 120.500 -0.335 0.000 3.158 83 R HA -0.273 4.067 4.340 0.000 0.000 0.244 83 R C -1.387 174.966 176.300 0.088 0.000 0.900 83 R CA 0.760 56.733 56.100 -0.212 0.000 0.618 83 R CB -1.295 28.747 30.300 -0.431 0.000 1.061 83 R HN 0.710 nan 8.270 nan 0.000 0.471 84 W N 0.875 122.155 121.300 -0.034 0.000 2.417 84 W HA 0.479 5.139 4.660 -0.000 0.000 0.317 84 W C -0.437 176.104 176.519 0.035 0.000 1.121 84 W CA -0.585 56.764 57.345 0.007 0.000 1.208 84 W CB 1.082 30.542 29.460 -0.001 0.000 1.253 84 W HN -0.053 nan 8.180 nan 0.000 0.533 85 V N 6.147 125.769 119.914 -0.487 0.000 2.495 85 V HA 0.550 4.670 4.120 0.000 0.000 0.298 85 V C 0.321 175.668 176.094 -1.245 0.000 1.031 85 V CA -1.278 60.716 62.300 -0.511 0.000 0.871 85 V CB 1.020 32.703 31.823 -0.234 0.000 0.988 85 V HN 0.745 nan 8.190 nan 0.000 0.432 86 A N 6.942 129.130 122.820 -1.053 0.000 2.537 86 A HA 0.356 4.676 4.320 0.000 0.000 0.260 86 A C -0.860 176.412 177.584 -0.520 0.000 1.082 86 A CA -0.580 50.856 52.037 -1.002 0.000 0.765 86 A CB -0.129 18.541 19.000 -0.550 0.000 1.019 86 A HN 0.763 nan 8.150 nan 0.000 0.507 87 P HA -0.000 nan 4.420 nan 0.000 0.241 87 P C -0.127 177.100 177.300 -0.123 0.000 1.191 87 P CA 0.584 63.546 63.100 -0.230 0.000 0.771 87 P CB 0.231 31.825 31.700 -0.176 0.000 0.929 88 N N 0.467 119.106 118.700 -0.101 0.000 2.483 88 N HA 0.070 4.810 4.740 0.000 0.000 0.285 88 N C 0.077 175.568 175.510 -0.032 0.000 1.210 88 N CA -0.545 52.477 53.050 -0.048 0.000 0.931 88 N CB 0.088 38.562 38.487 -0.021 0.000 1.220 88 N HN -0.190 nan 8.380 nan 0.000 0.542 89 N N 1.162 119.857 118.700 -0.008 0.000 3.127 89 N HA 0.036 4.776 4.740 0.000 0.000 0.317 89 N C -0.841 174.691 175.510 0.037 0.000 1.242 89 N CA -0.159 52.900 53.050 0.015 0.000 1.203 89 N CB -0.728 37.765 38.487 0.009 0.000 1.462 89 N HN 0.357 nan 8.380 nan 0.000 0.546 90 V N -0.828 119.120 119.914 0.056 0.000 2.713 90 V HA 0.700 4.820 4.120 0.000 0.000 0.307 90 V C -0.322 175.878 176.094 0.177 0.000 1.052 90 V CA -0.711 61.633 62.300 0.073 0.000 0.967 90 V CB 1.963 33.801 31.823 0.026 0.000 1.019 90 V HN 0.278 nan 8.190 nan 0.000 0.459 91 Q N 1.375 121.269 119.800 0.156 0.000 2.426 91 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 91 Q C -0.494 175.579 176.000 0.122 0.000 1.007 91 Q CA 0.351 56.261 55.803 0.178 0.000 0.850 91 Q CB 1.995 30.789 28.738 0.093 0.000 1.427 91 Q HN 1.979 nan 8.270 nan 0.000 0.391 92 G N 0.849 109.723 108.800 0.123 0.000 2.331 92 G HA2 0.361 4.321 3.960 0.000 0.000 0.402 92 G HA3 0.361 4.321 3.960 0.000 0.000 0.402 92 G C -1.250 173.685 174.900 0.058 0.000 1.275 92 G CA -0.282 44.857 45.100 0.065 0.000 1.003 92 G HN 0.866 nan 8.290 nan 0.000 0.500 93 A N -0.501 122.327 122.820 0.013 0.000 2.498 93 A HA 0.587 4.907 4.320 0.000 0.000 0.239 93 A C 0.664 178.224 177.584 -0.040 0.000 1.068 93 A CA 0.192 52.216 52.037 -0.022 0.000 0.766 93 A CB -0.113 18.860 19.000 -0.044 0.000 1.003 93 A HN 1.020 nan 8.150 nan 0.000 0.497 94 I N 2.031 122.552 120.570 -0.081 0.000 2.371 94 I HA 0.218 4.388 4.170 0.000 0.000 0.290 94 I C 0.164 176.171 176.117 -0.184 0.000 1.028 94 I CA 0.272 61.500 61.300 -0.121 0.000 1.345 94 I CB 1.273 39.191 38.000 -0.138 0.000 1.407 94 I HN 0.553 nan 8.210 nan 0.000 0.501 95 T N 7.381 121.851 114.554 -0.141 0.000 2.792 95 T HA 0.530 4.880 4.350 0.000 0.000 0.280 95 T C -0.218 174.417 174.700 -0.109 0.000 0.990 95 T CA -0.523 61.497 62.100 -0.133 0.000 0.960 95 T CB 1.180 69.998 68.868 -0.083 0.000 0.939 95 T HN 0.271 nan 8.240 nan 0.000 0.439 96 L N 4.499 125.662 121.223 -0.100 0.000 2.307 96 L HA 0.672 5.012 4.340 0.000 0.000 0.282 96 L C -0.490 176.408 176.870 0.047 0.000 1.051 96 L CA -0.743 54.082 54.840 -0.025 0.000 0.804 96 L CB 0.920 42.981 42.059 0.003 0.000 1.197 96 L HN 0.520 nan 8.230 nan 0.000 0.431 97 I N 1.742 122.364 120.570 0.087 0.000 2.722 97 I HA 0.247 4.417 4.170 0.000 0.000 0.295 97 I C -1.002 175.268 176.117 0.254 0.000 1.161 97 I CA -0.836 60.556 61.300 0.152 0.000 1.032 97 I CB 2.100 40.156 38.000 0.094 0.000 1.244 97 I HN 0.339 nan 8.210 nan 0.000 0.421 98 Y N 4.221 124.653 120.300 0.220 0.000 2.425 98 Y HA 0.156 4.706 4.550 -0.000 0.000 0.331 98 Y C 0.466 176.502 175.900 0.228 0.000 1.157 98 Y CA 0.158 58.402 58.100 0.241 0.000 1.372 98 Y CB 0.579 39.164 38.460 0.208 0.000 1.253 98 Y HN 0.543 nan 8.280 nan 0.000 0.536 99 N N 5.003 123.564 118.700 -0.232 0.000 2.439 99 N HA 0.136 4.876 4.740 0.000 0.000 0.243 99 N C -1.486 173.849 175.510 -0.293 0.000 1.088 99 N CA 0.088 53.028 53.050 -0.183 0.000 0.940 99 N CB 0.062 38.420 38.487 -0.214 0.000 1.180 99 N HN 0.711 nan 8.380 nan 0.000 0.505 100 D N 1.162 121.459 120.400 -0.172 0.000 2.652 100 D HA 0.365 5.005 4.640 0.000 0.000 0.285 100 D C -0.947 175.298 176.300 -0.091 0.000 1.173 100 D CA -0.512 53.298 54.000 -0.317 0.000 0.981 100 D CB 1.786 42.118 40.800 -0.780 0.000 1.440 100 D HN 0.050 nan 8.370 nan 0.000 0.485 101 V N 2.412 122.288 119.914 -0.063 0.000 2.555 101 V HA 0.282 4.402 4.120 0.000 0.000 0.286 101 V C -1.919 174.291 176.094 0.193 0.000 1.044 101 V CA -1.166 61.169 62.300 0.059 0.000 1.026 101 V CB 0.984 32.832 31.823 0.041 0.000 0.981 101 V HN 0.469 nan 8.190 nan 0.000 0.480 102 P HA 0.120 nan 4.420 nan 0.000 0.263 102 P C 0.984 178.393 177.300 0.182 0.000 1.175 102 P CA 1.527 64.758 63.100 0.217 0.000 0.761 102 P CB 0.411 32.176 31.700 0.108 0.000 0.794 103 G N 2.115 111.033 108.800 0.196 0.000 2.179 103 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 103 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 103 G C 0.624 175.626 174.900 0.170 0.000 0.977 103 G CA 0.602 45.790 45.100 0.147 0.000 0.641 103 G HN 0.753 nan 8.290 nan 0.000 0.533 104 T N -3.252 111.438 114.554 0.226 0.000 3.228 104 T HA 0.461 4.811 4.350 0.000 0.000 0.278 104 T C 1.315 176.092 174.700 0.127 0.000 1.014 104 T CA 0.413 62.598 62.100 0.142 0.000 0.904 104 T CB -0.050 68.868 68.868 0.084 0.000 1.110 104 T HN 0.224 nan 8.240 nan 0.000 0.541 105 Y N 1.562 121.907 120.300 0.074 0.000 2.516 105 Y HA 0.305 4.855 4.550 0.000 0.000 0.291 105 Y C 2.559 178.482 175.900 0.038 0.000 1.131 105 Y CA 0.538 58.682 58.100 0.073 0.000 1.281 105 Y CB -0.473 38.025 38.460 0.063 0.000 1.013 105 Y HN 0.451 nan 8.280 nan 0.000 0.554 106 G N 0.847 109.749 108.800 0.170 0.000 2.450 106 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 106 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 106 G C 1.366 176.299 174.900 0.056 0.000 1.130 106 G CA 1.203 46.360 45.100 0.096 0.000 0.760 106 G HN 0.480 nan 8.290 nan 0.000 0.557 107 N N 0.669 119.398 118.700 0.049 0.000 2.314 107 N HA 0.044 4.784 4.740 0.000 0.000 0.200 107 N C -0.177 175.330 175.510 -0.005 0.000 1.135 107 N CA -0.340 52.722 53.050 0.019 0.000 0.835 107 N CB -0.339 38.161 38.487 0.023 0.000 0.989 107 N HN 0.063 nan 8.380 nan 0.000 0.478 108 N N 0.456 119.149 118.700 -0.012 0.000 2.493 108 N HA 0.343 5.083 4.740 0.000 0.000 0.275 108 N C -0.240 175.206 175.510 -0.107 0.000 1.186 108 N CA -0.229 52.775 53.050 -0.077 0.000 0.978 108 N CB 1.393 39.792 38.487 -0.146 0.000 1.184 108 N HN 0.417 nan 8.380 nan 0.000 0.487 109 S N -1.832 113.773 115.700 -0.159 0.000 2.596 109 S HA 0.855 5.325 4.470 0.000 0.000 0.270 109 S C 0.032 174.521 174.600 -0.186 0.000 1.155 109 S CA -0.181 57.936 58.200 -0.139 0.000 0.827 109 S CB 1.473 64.625 63.200 -0.080 0.000 1.130 109 S HN 0.993 nan 8.310 nan 0.000 0.467 110 G N 0.522 109.235 108.800 -0.145 0.000 2.698 110 G HA2 0.379 4.339 3.960 0.000 0.000 0.225 110 G HA3 0.379 4.339 3.960 0.000 0.000 0.225 110 G C -0.288 174.467 174.900 -0.241 0.000 1.345 110 G CA 0.202 45.218 45.100 -0.140 0.000 0.871 110 G HN 2.552 nan 8.290 nan 0.000 0.540 111 S N -1.684 113.857 115.700 -0.264 0.000 2.595 111 S HA 0.760 5.231 4.470 0.000 0.000 0.270 111 S C -1.267 173.166 174.600 -0.279 0.000 1.145 111 S CA -0.819 57.211 58.200 -0.283 0.000 0.825 111 S CB 1.694 64.842 63.200 -0.087 0.000 1.107 111 S HN 1.505 nan 8.310 nan 0.000 0.461 112 F N 1.452 121.461 119.950 0.098 0.000 2.458 112 F HA 0.771 5.298 4.527 -0.000 0.000 0.330 112 F C 0.842 176.685 175.800 0.071 0.000 1.082 112 F CA -0.912 57.136 58.000 0.080 0.000 0.995 112 F CB 2.057 41.118 39.000 0.102 0.000 1.170 112 F HN 0.728 nan 8.300 nan 0.000 0.478 113 S N 2.039 117.890 115.700 0.252 0.000 2.442 113 S HA 0.804 5.274 4.470 0.000 0.000 0.297 113 S C -1.194 173.481 174.600 0.126 0.000 1.131 113 S CA -0.400 57.880 58.200 0.133 0.000 1.092 113 S CB 0.585 63.828 63.200 0.071 0.000 0.998 113 S HN 0.402 nan 8.310 nan 0.000 0.478 114 V N 5.040 125.030 119.914 0.127 0.000 2.709 114 V HA 0.494 4.614 4.120 0.000 0.000 0.308 114 V C -0.778 175.402 176.094 0.144 0.000 1.062 114 V CA -1.041 61.367 62.300 0.180 0.000 0.901 114 V CB 2.038 34.055 31.823 0.325 0.000 1.003 114 V HN 0.930 nan 8.190 nan 0.000 0.425 115 N N 3.529 122.305 118.700 0.126 0.000 2.372 115 N HA 0.746 5.486 4.740 0.000 0.000 0.291 115 N C -1.144 174.479 175.510 0.188 0.000 1.024 115 N CA -0.462 52.665 53.050 0.129 0.000 0.873 115 N CB 1.899 40.421 38.487 0.059 0.000 1.206 115 N HN 0.591 nan 8.380 nan 0.000 0.486 116 I N 0.773 121.506 120.570 0.271 0.000 2.465 116 I HA 0.657 4.827 4.170 0.000 0.000 0.291 116 I C 0.303 176.517 176.117 0.162 0.000 1.014 116 I CA -0.859 60.559 61.300 0.196 0.000 1.093 116 I CB 2.073 40.186 38.000 0.188 0.000 1.267 116 I HN 0.490 nan 8.210 nan 0.000 0.431 117 G N 4.490 113.353 108.800 0.104 0.000 2.612 117 G HA2 0.539 4.499 3.960 0.000 0.000 0.298 117 G HA3 0.539 4.499 3.960 0.000 0.000 0.298 117 G C -1.315 173.625 174.900 0.066 0.000 1.336 117 G CA -0.730 44.418 45.100 0.081 0.000 0.953 117 G HN 0.464 nan 8.290 nan 0.000 0.482 118 K N 1.465 121.897 120.400 0.054 0.000 2.201 118 K HA 0.308 4.628 4.320 0.000 0.000 0.278 118 K C -0.727 175.879 176.600 0.010 0.000 1.027 118 K CA -0.644 55.666 56.287 0.038 0.000 0.909 118 K CB 1.456 33.968 32.500 0.021 0.000 1.062 118 K HN 0.441 nan 8.250 nan 0.000 0.465 119 D N 2.010 122.407 120.400 -0.004 0.000 2.432 119 D HA 0.068 4.708 4.640 0.000 0.000 0.258 119 D C 0.196 176.480 176.300 -0.026 0.000 1.146 119 D CA -0.358 53.622 54.000 -0.033 0.000 1.015 119 D CB 0.803 41.558 40.800 -0.074 0.000 1.107 119 D HN 0.325 nan 8.370 nan 0.000 0.529 120 Q N 0.019 119.801 119.800 -0.029 0.000 2.395 120 Q HA 0.307 4.648 4.340 0.000 0.000 0.271 120 Q C 0.013 175.997 176.000 -0.026 0.000 1.026 120 Q CA 0.192 55.980 55.803 -0.024 0.000 0.900 120 Q CB 0.782 29.509 28.738 -0.018 0.000 1.266 120 Q HN 0.453 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.685 115.700 -0.025 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 121 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517