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 2z5e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEDTPLVISK QKTEVVCGVP TQVVCTAFSS HILVVVTQFG KMGTLVSLEP DATA SEQUENCE SSVASDVSKP VLTTKVLLGQ DEPLIHVFAK NLVAFVSQEA GNRAVLLAVA DATA SEQUENCE VKDKSMEGLK ALREVIRVCQ VW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 2.036 122.239 120.200 0.006 0.000 2.437 2 E HA -0.058 4.293 4.350 0.001 0.000 0.263 2 E C -0.544 176.061 176.600 0.007 0.000 1.030 2 E CA 0.700 57.103 56.400 0.006 0.000 0.934 2 E CB 0.327 30.030 29.700 0.005 0.000 0.943 2 E HN 0.258 nan 8.360 nan 0.000 0.444 3 D N 1.413 121.817 120.400 0.007 0.000 2.772 3 D HA -0.121 4.519 4.640 0.001 0.000 0.233 3 D C -0.840 175.467 176.300 0.011 0.000 1.143 3 D CA 1.200 55.205 54.000 0.009 0.000 0.700 3 D CB -1.789 39.016 40.800 0.009 0.000 1.076 3 D HN 0.494 nan 8.370 nan 0.000 0.430 4 T N 1.983 116.544 114.554 0.011 0.000 2.834 4 T HA 0.363 4.714 4.350 0.001 0.000 0.298 4 T C -1.480 173.228 174.700 0.014 0.000 0.966 4 T CA -0.824 61.284 62.100 0.014 0.000 1.141 4 T CB 1.087 69.963 68.868 0.013 0.000 0.905 4 T HN 0.033 nan 8.240 nan 0.000 0.535 5 P HA 0.385 nan 4.420 nan 0.000 0.278 5 P C -0.751 176.553 177.300 0.007 0.000 1.238 5 P CA -0.923 62.186 63.100 0.015 0.000 0.794 5 P CB 0.527 32.243 31.700 0.026 0.000 0.955 6 L N 3.121 124.340 121.223 -0.007 0.000 2.326 6 L HA 0.260 4.600 4.340 0.001 0.000 0.278 6 L C -0.526 176.314 176.870 -0.049 0.000 1.092 6 L CA -0.440 54.386 54.840 -0.023 0.000 0.810 6 L CB 1.020 43.063 42.059 -0.026 0.000 1.153 6 L HN 0.100 nan 8.230 nan 0.000 0.439 7 V N 7.190 127.059 119.914 -0.075 0.000 2.408 7 V HA 0.264 4.384 4.120 0.001 0.000 0.267 7 V C 0.387 176.378 176.094 -0.172 0.000 1.047 7 V CA -0.087 62.108 62.300 -0.176 0.000 0.937 7 V CB 0.575 32.271 31.823 -0.211 0.000 0.999 7 V HN 0.587 nan 8.190 nan 0.000 0.472 8 I N 5.549 126.012 120.570 -0.178 0.000 2.331 8 I HA 0.477 4.647 4.170 0.001 0.000 0.292 8 I C 0.344 176.384 176.117 -0.128 0.000 0.998 8 I CA 0.217 61.446 61.300 -0.118 0.000 1.267 8 I CB 1.657 39.611 38.000 -0.078 0.000 1.386 8 I HN 0.695 nan 8.210 nan 0.000 0.476 9 S N 6.063 121.708 115.700 -0.092 0.000 2.548 9 S HA 0.710 5.181 4.470 0.001 0.000 0.286 9 S C -0.879 173.694 174.600 -0.045 0.000 1.098 9 S CA -0.884 57.277 58.200 -0.066 0.000 0.930 9 S CB 2.426 65.588 63.200 -0.063 0.000 1.070 9 S HN 0.643 nan 8.310 nan 0.000 0.480 10 K N 1.269 121.652 120.400 -0.028 0.000 2.501 10 K HA 0.386 4.707 4.320 0.001 0.000 0.252 10 K C -1.455 175.141 176.600 -0.007 0.000 0.934 10 K CA -0.397 55.873 56.287 -0.029 0.000 0.797 10 K CB 1.786 34.253 32.500 -0.054 0.000 1.270 10 K HN 0.946 nan 8.250 nan 0.000 0.431 11 Q N 2.838 122.634 119.800 -0.007 0.000 2.451 11 Q HA 0.555 4.896 4.340 0.001 0.000 0.281 11 Q C -1.550 174.450 176.000 0.001 0.000 1.099 11 Q CA -1.126 54.679 55.803 0.004 0.000 0.806 11 Q CB 2.845 31.586 28.738 0.006 0.000 1.419 11 Q HN 0.368 nan 8.270 nan 0.000 0.427 12 K N 0.735 121.139 120.400 0.007 0.000 2.542 12 K HA 0.411 4.732 4.320 0.001 0.000 0.259 12 K C -1.561 175.040 176.600 0.003 0.000 0.932 12 K CA -0.462 55.827 56.287 0.003 0.000 0.820 12 K CB 2.758 35.261 32.500 0.006 0.000 1.345 12 K HN 0.792 nan 8.250 nan 0.000 0.432 13 T N 2.314 116.866 114.554 -0.004 0.000 2.794 13 T HA 0.326 4.677 4.350 0.001 0.000 0.280 13 T C -1.126 173.568 174.700 -0.011 0.000 0.987 13 T CA -0.495 61.599 62.100 -0.011 0.000 0.993 13 T CB 1.213 70.071 68.868 -0.017 0.000 0.939 13 T HN 0.617 nan 8.240 nan 0.000 0.449 14 E N 2.088 122.280 120.200 -0.013 0.000 2.366 14 E HA 0.477 4.828 4.350 0.001 0.000 0.278 14 E C -1.386 175.203 176.600 -0.019 0.000 0.923 14 E CA -0.769 55.625 56.400 -0.010 0.000 0.761 14 E CB 1.659 31.360 29.700 0.001 0.000 1.231 14 E HN 0.308 nan 8.360 nan 0.000 0.443 15 V N 3.330 123.235 119.914 -0.015 0.000 2.470 15 V HA 0.201 4.321 4.120 0.001 0.000 0.276 15 V C -0.292 175.799 176.094 -0.004 0.000 1.040 15 V CA -0.167 62.124 62.300 -0.016 0.000 1.008 15 V CB 0.937 32.756 31.823 -0.008 0.000 0.990 15 V HN 0.427 nan 8.190 nan 0.000 0.477 16 V N 4.013 123.925 119.914 -0.004 0.000 2.444 16 V HA 0.281 4.402 4.120 0.001 0.000 0.294 16 V C 0.380 176.488 176.094 0.023 0.000 1.022 16 V CA -0.712 61.597 62.300 0.015 0.000 0.850 16 V CB 1.356 33.194 31.823 0.026 0.000 0.992 16 V HN 1.076 nan 8.190 nan 0.000 0.426 17 C N 4.846 124.165 119.300 0.031 0.000 3.899 17 C HA -0.142 4.319 4.460 0.001 0.000 0.297 17 C C 1.825 176.836 174.990 0.036 0.000 1.371 17 C CA 1.040 60.081 59.018 0.037 0.000 2.088 17 C CB -2.202 25.568 27.740 0.050 0.000 1.346 17 C HN 1.892 nan 8.230 nan 0.000 0.658 18 G N -1.705 107.111 108.800 0.028 0.000 2.220 18 G HA2 -0.221 3.739 3.960 0.001 0.000 0.269 18 G HA3 -0.221 3.739 3.960 0.001 0.000 0.269 18 G C 0.002 174.919 174.900 0.029 0.000 0.977 18 G CA 0.455 45.573 45.100 0.030 0.000 0.634 18 G HN 1.399 nan 8.290 nan 0.000 0.539 19 V N 1.405 121.325 119.914 0.009 0.000 2.417 19 V HA 0.484 4.605 4.120 0.001 0.000 0.291 19 V C -2.039 173.986 176.094 -0.115 0.000 1.024 19 V CA -1.940 60.336 62.300 -0.041 0.000 0.861 19 V CB 2.022 33.818 31.823 -0.045 0.000 0.985 19 V HN 0.030 nan 8.190 nan 0.000 0.436 20 P HA 0.154 nan 4.420 nan 0.000 0.262 20 P C -0.465 176.706 177.300 -0.214 0.000 1.199 20 P CA 0.579 63.583 63.100 -0.161 0.000 0.763 20 P CB 0.194 31.801 31.700 -0.155 0.000 0.790 21 T N 3.436 117.917 114.554 -0.122 0.000 2.879 21 T HA 0.330 4.680 4.350 0.001 0.000 0.290 21 T C -0.780 173.889 174.700 -0.052 0.000 0.993 21 T CA -0.710 61.332 62.100 -0.097 0.000 0.975 21 T CB 1.381 70.220 68.868 -0.049 0.000 0.981 21 T HN 0.299 nan 8.240 nan 0.000 0.439 22 Q N 2.634 122.408 119.800 -0.044 0.000 2.271 22 Q HA 0.633 4.973 4.340 0.001 0.000 0.258 22 Q C -1.388 174.617 176.000 0.008 0.000 0.936 22 Q CA -0.627 55.167 55.803 -0.015 0.000 0.909 22 Q CB 1.055 29.784 28.738 -0.016 0.000 1.253 22 Q HN 0.492 nan 8.270 nan 0.000 0.440 23 V N 4.356 124.283 119.914 0.022 0.000 2.495 23 V HA 0.501 4.622 4.120 0.001 0.000 0.298 23 V C -0.567 175.552 176.094 0.042 0.000 1.031 23 V CA -0.683 61.644 62.300 0.044 0.000 0.871 23 V CB 1.825 33.685 31.823 0.061 0.000 0.988 23 V HN 0.615 nan 8.190 nan 0.000 0.432 24 V N 3.052 122.996 119.914 0.050 0.000 2.588 24 V HA 0.489 4.609 4.120 0.001 0.000 0.304 24 V C -0.435 175.701 176.094 0.071 0.000 1.042 24 V CA -0.492 61.837 62.300 0.048 0.000 0.877 24 V CB 1.883 33.729 31.823 0.039 0.000 0.996 24 V HN 0.953 nan 8.190 nan 0.000 0.425 25 C N 2.996 122.342 119.300 0.077 0.000 2.379 25 C HA 0.795 5.256 4.460 0.001 0.000 0.323 25 C C 0.443 175.475 174.990 0.071 0.000 1.262 25 C CA -0.293 58.797 59.018 0.121 0.000 1.581 25 C CB 1.324 29.195 27.740 0.219 0.000 2.221 25 C HN 0.944 nan 8.230 nan 0.000 0.497 26 T N 2.537 117.123 114.554 0.053 0.000 2.841 26 T HA 0.651 5.001 4.350 0.001 0.000 0.285 26 T C -0.346 174.263 174.700 -0.152 0.000 0.991 26 T CA -0.158 61.883 62.100 -0.097 0.000 0.966 26 T CB 1.528 70.312 68.868 -0.140 0.000 0.962 26 T HN 0.841 nan 8.240 nan 0.000 0.438 27 A N 3.631 126.312 122.820 -0.233 0.000 2.260 27 A HA 0.823 5.144 4.320 0.001 0.000 0.314 27 A C -0.794 176.610 177.584 -0.301 0.000 1.257 27 A CA -0.496 51.479 52.037 -0.103 0.000 0.871 27 A CB -0.029 18.973 19.000 0.003 0.000 1.166 27 A HN 0.705 nan 8.150 nan 0.000 0.522 28 F N 0.856 120.850 119.950 0.075 0.000 2.585 28 F HA 0.403 4.931 4.527 0.000 0.000 0.350 28 F C 1.930 177.767 175.800 0.061 0.000 1.074 28 F CA 0.224 58.263 58.000 0.065 0.000 1.032 28 F CB 1.405 40.448 39.000 0.070 0.000 1.330 28 F HN 0.605 nan 8.300 nan 0.000 0.495 29 S N -0.795 115.071 115.700 0.277 0.000 2.406 29 S HA -0.137 4.333 4.470 0.001 0.000 0.228 29 S C 1.611 176.285 174.600 0.123 0.000 1.020 29 S CA 1.259 59.550 58.200 0.152 0.000 0.965 29 S CB -0.743 62.527 63.200 0.116 0.000 0.798 29 S HN 0.642 nan 8.310 nan 0.000 0.488 30 S N -0.457 115.342 115.700 0.165 0.000 2.502 30 S HA 0.321 4.791 4.470 0.001 0.000 0.215 30 S C 0.126 174.695 174.600 -0.052 0.000 1.009 30 S CA -0.497 57.748 58.200 0.075 0.000 0.908 30 S CB -0.237 63.049 63.200 0.143 0.000 0.801 30 S HN 0.634 nan 8.310 nan 0.000 0.505 31 H N -0.256 118.868 119.070 0.089 0.000 2.930 31 H HA 0.585 5.142 4.556 0.001 0.000 0.371 31 H C -1.223 174.199 175.328 0.158 0.000 1.169 31 H CA -0.830 55.263 56.048 0.075 0.000 1.157 31 H CB 1.266 31.050 29.762 0.036 0.000 1.789 31 H HN 0.096 nan 8.280 nan 0.000 0.547 32 I N 2.861 123.528 120.570 0.163 0.000 2.336 32 I HA 0.126 4.296 4.170 0.001 0.000 0.292 32 I C -0.457 175.767 176.117 0.178 0.000 0.991 32 I CA -0.727 60.656 61.300 0.138 0.000 1.227 32 I CB 0.968 38.918 38.000 -0.084 0.000 1.366 32 I HN 0.343 nan 8.210 nan 0.000 0.466 33 L N 8.677 130.055 121.223 0.258 0.000 2.265 33 L HA 0.464 4.805 4.340 0.001 0.000 0.288 33 L C -0.572 176.375 176.870 0.127 0.000 1.058 33 L CA -0.004 54.961 54.840 0.208 0.000 0.809 33 L CB 1.167 43.428 42.059 0.336 0.000 1.179 33 L HN 0.298 nan 8.230 nan 0.000 0.429 34 V N 6.294 126.256 119.914 0.080 0.000 2.378 34 V HA 0.466 4.586 4.120 0.001 0.000 0.288 34 V C -0.438 175.696 176.094 0.067 0.000 1.016 34 V CA -0.639 61.702 62.300 0.068 0.000 0.840 34 V CB 1.765 33.607 31.823 0.031 0.000 0.994 34 V HN 0.530 nan 8.190 nan 0.000 0.431 35 V N 5.943 125.899 119.914 0.070 0.000 2.384 35 V HA 0.488 4.608 4.120 0.001 0.000 0.287 35 V C -0.278 175.851 176.094 0.058 0.000 1.020 35 V CA -0.529 61.806 62.300 0.059 0.000 0.850 35 V CB 1.914 33.769 31.823 0.053 0.000 0.987 35 V HN 0.589 nan 8.190 nan 0.000 0.436 36 V N 4.661 124.611 119.914 0.060 0.000 2.349 36 V HA 0.524 4.644 4.120 0.001 0.000 0.284 36 V C 0.167 176.285 176.094 0.039 0.000 1.014 36 V CA -0.388 61.949 62.300 0.061 0.000 0.826 36 V CB 1.962 33.844 31.823 0.099 0.000 1.009 36 V HN 0.996 nan 8.190 nan 0.000 0.431 37 T N 2.238 116.801 114.554 0.014 0.000 2.807 37 T HA 0.760 5.111 4.350 0.001 0.000 0.279 37 T C -0.723 173.944 174.700 -0.055 0.000 0.993 37 T CA -0.755 61.342 62.100 -0.004 0.000 0.970 37 T CB 1.874 70.741 68.868 -0.001 0.000 0.950 37 T HN 0.554 nan 8.240 nan 0.000 0.441 38 Q N 1.201 120.960 119.800 -0.068 0.000 2.375 38 Q HA 0.542 4.882 4.340 0.001 0.000 0.271 38 Q C -0.869 175.062 176.000 -0.115 0.000 1.074 38 Q CA -1.182 54.483 55.803 -0.229 0.000 0.808 38 Q CB 1.730 30.314 28.738 -0.256 0.000 1.327 38 Q HN 0.734 nan 8.270 nan 0.000 0.441 39 F N 0.765 120.720 119.950 0.008 0.000 3.090 39 F HA -0.261 4.267 4.527 0.001 0.000 0.282 39 F C 1.166 176.969 175.800 0.005 0.000 0.923 39 F CA 1.213 59.216 58.000 0.005 0.000 0.977 39 F CB -2.149 36.851 39.000 0.001 0.000 0.954 39 F HN 1.017 nan 8.300 nan 0.000 0.695 40 G N -0.585 108.263 108.800 0.079 0.000 2.166 40 G HA2 -0.374 3.586 3.960 0.001 0.000 0.260 40 G HA3 -0.374 3.586 3.960 0.001 0.000 0.260 40 G C 0.507 175.442 174.900 0.058 0.000 0.986 40 G CA 0.504 45.639 45.100 0.059 0.000 0.683 40 G HN 0.533 nan 8.290 nan 0.000 0.527 41 K N -0.614 119.827 120.400 0.069 0.000 2.143 41 K HA 0.539 4.860 4.320 0.001 0.000 0.272 41 K C 1.373 177.994 176.600 0.037 0.000 1.001 41 K CA -0.596 55.724 56.287 0.056 0.000 0.915 41 K CB 1.158 33.701 32.500 0.071 0.000 1.047 41 K HN 0.134 nan 8.250 nan 0.000 0.458 42 M N 1.350 120.967 119.600 0.028 0.000 2.236 42 M HA -0.064 4.417 4.480 0.001 0.000 0.266 42 M C 0.738 177.049 176.300 0.019 0.000 1.070 42 M CA 1.891 57.204 55.300 0.022 0.000 1.137 42 M CB 0.018 32.628 32.600 0.016 0.000 1.378 42 M HN 1.055 nan 8.290 nan 0.000 0.426 43 G N -0.041 108.769 108.800 0.017 0.000 2.584 43 G HA2 -0.222 3.739 3.960 0.001 0.000 0.229 43 G HA3 -0.222 3.739 3.960 0.001 0.000 0.229 43 G C -0.429 174.472 174.900 0.002 0.000 1.320 43 G CA -0.253 44.853 45.100 0.010 0.000 0.891 43 G HN 0.364 nan 8.290 nan 0.000 0.573 44 T N 1.068 115.619 114.554 -0.005 0.000 2.882 44 T HA 0.592 4.943 4.350 0.001 0.000 0.287 44 T C 0.475 175.169 174.700 -0.011 0.000 0.992 44 T CA -0.193 61.899 62.100 -0.013 0.000 1.076 44 T CB 1.009 69.861 68.868 -0.026 0.000 0.961 44 T HN 0.575 nan 8.240 nan 0.000 0.490 45 L N 3.261 124.473 121.223 -0.018 0.000 2.272 45 L HA 0.619 4.959 4.340 0.001 0.000 0.289 45 L C -0.681 176.168 176.870 -0.034 0.000 1.032 45 L CA -0.899 53.930 54.840 -0.019 0.000 0.810 45 L CB 1.336 43.383 42.059 -0.020 0.000 1.205 45 L HN 0.319 nan 8.230 nan 0.000 0.422 46 V N 1.939 121.834 119.914 -0.032 0.000 2.531 46 V HA 0.305 4.425 4.120 0.001 0.000 0.301 46 V C -0.017 176.065 176.094 -0.021 0.000 1.034 46 V CA -0.520 61.748 62.300 -0.054 0.000 0.865 46 V CB 1.928 33.705 31.823 -0.077 0.000 0.995 46 V HN 0.767 nan 8.190 nan 0.000 0.424 47 S N 4.654 120.347 115.700 -0.012 0.000 2.475 47 S HA 0.693 5.164 4.470 0.001 0.000 0.281 47 S C -0.777 173.833 174.600 0.017 0.000 1.198 47 S CA -0.421 57.792 58.200 0.022 0.000 1.063 47 S CB 0.615 63.834 63.200 0.032 0.000 0.972 47 S HN 0.661 nan 8.310 nan 0.000 0.486 48 L N 5.253 126.484 121.223 0.012 0.000 2.319 48 L HA 0.649 4.989 4.340 0.001 0.000 0.281 48 L C -0.902 175.948 176.870 -0.034 0.000 1.005 48 L CA -0.082 54.752 54.840 -0.010 0.000 0.828 48 L CB 1.111 43.150 42.059 -0.033 0.000 1.227 48 L HN 0.677 nan 8.230 nan 0.000 0.415 49 E N 6.338 126.521 120.200 -0.028 0.000 2.272 49 E HA 0.443 4.794 4.350 0.001 0.000 0.269 49 E C -2.642 173.929 176.600 -0.049 0.000 0.877 49 E CA -2.175 54.192 56.400 -0.055 0.000 0.755 49 E CB 1.944 31.624 29.700 -0.032 0.000 1.192 49 E HN 0.391 nan 8.360 nan 0.000 0.422 50 P HA -0.031 nan 4.420 nan 0.000 0.271 50 P C 0.162 177.441 177.300 -0.035 0.000 1.216 50 P CA 0.026 63.096 63.100 -0.050 0.000 0.771 50 P CB 0.931 32.594 31.700 -0.061 0.000 0.864 51 S N 0.597 116.283 115.700 -0.023 0.000 2.603 51 S HA 0.230 4.700 4.470 0.001 0.000 0.232 51 S C 0.460 175.052 174.600 -0.014 0.000 1.016 51 S CA -0.199 57.992 58.200 -0.016 0.000 0.976 51 S CB -0.303 62.892 63.200 -0.009 0.000 0.921 51 S HN 0.571 nan 8.310 nan 0.000 0.516 52 S N 0.015 115.705 115.700 -0.017 0.000 2.651 52 S HA 0.784 5.255 4.470 0.001 0.000 0.279 52 S C -0.757 173.833 174.600 -0.017 0.000 1.148 52 S CA -0.797 57.395 58.200 -0.014 0.000 0.837 52 S CB 1.276 64.469 63.200 -0.011 0.000 1.138 52 S HN 0.125 nan 8.310 nan 0.000 0.478 53 V N 1.537 121.443 119.914 -0.014 0.000 2.607 53 V HA 0.684 4.805 4.120 0.001 0.000 0.289 53 V C 1.000 177.086 176.094 -0.013 0.000 1.053 53 V CA -0.329 61.962 62.300 -0.015 0.000 0.996 53 V CB 0.976 32.792 31.823 -0.011 0.000 0.995 53 V HN 1.207 nan 8.190 nan 0.000 0.476 54 A N 3.870 126.681 122.820 -0.014 0.000 2.425 54 A HA 0.626 4.947 4.320 0.001 0.000 0.242 54 A C 0.524 178.104 177.584 -0.007 0.000 1.077 54 A CA 0.432 52.462 52.037 -0.011 0.000 0.781 54 A CB 0.332 19.325 19.000 -0.012 0.000 1.020 54 A HN 1.219 nan 8.150 nan 0.000 0.494 55 S N -0.445 115.253 115.700 -0.004 0.000 2.740 55 S HA 0.458 4.929 4.470 0.001 0.000 0.300 55 S C 0.071 174.671 174.600 0.000 0.000 1.147 55 S CA -0.304 57.895 58.200 -0.002 0.000 0.871 55 S CB 1.045 64.244 63.200 -0.002 0.000 1.173 55 S HN 0.502 nan 8.310 nan 0.000 0.510 56 D N 0.361 120.762 120.400 0.002 0.000 2.265 56 D HA -0.052 4.589 4.640 0.001 0.000 0.208 56 D C 1.465 177.768 176.300 0.004 0.000 0.977 56 D CA 1.774 55.776 54.000 0.003 0.000 0.871 56 D CB -0.169 40.633 40.800 0.003 0.000 0.925 56 D HN 0.636 nan 8.370 nan 0.000 0.485 57 V N -2.735 117.181 119.914 0.002 0.000 3.166 57 V HA 0.388 4.508 4.120 0.001 0.000 0.332 57 V C -0.157 175.938 176.094 0.001 0.000 1.434 57 V CA -0.122 62.179 62.300 0.002 0.000 1.121 57 V CB 0.013 31.837 31.823 0.002 0.000 1.062 57 V HN 0.037 nan 8.190 nan 0.000 0.489 58 S N -0.861 114.839 115.700 0.001 0.000 2.535 58 S HA 0.688 5.159 4.470 0.001 0.000 0.272 58 S C -1.125 173.474 174.600 -0.002 0.000 1.149 58 S CA -0.897 57.302 58.200 -0.000 0.000 0.888 58 S CB 1.994 65.193 63.200 -0.002 0.000 1.110 58 S HN 0.326 nan 8.310 nan 0.000 0.463 59 K N 1.461 121.860 120.400 -0.002 0.000 2.110 59 K HA 0.623 4.944 4.320 0.001 0.000 0.263 59 K C -2.712 173.882 176.600 -0.010 0.000 0.975 59 K CA -2.065 54.219 56.287 -0.006 0.000 0.895 59 K CB 0.479 32.978 32.500 -0.002 0.000 1.060 59 K HN 0.392 nan 8.250 nan 0.000 0.448 60 P HA -0.069 nan 4.420 nan 0.000 0.265 60 P C -0.785 176.504 177.300 -0.018 0.000 1.187 60 P CA -0.230 62.858 63.100 -0.020 0.000 0.766 60 P CB 0.388 32.069 31.700 -0.031 0.000 0.820 61 V N 4.276 124.182 119.914 -0.014 0.000 2.637 61 V HA 0.055 4.175 4.120 0.001 0.000 0.296 61 V C 0.611 176.697 176.094 -0.013 0.000 1.046 61 V CA 0.140 62.434 62.300 -0.010 0.000 1.066 61 V CB 0.042 31.861 31.823 -0.006 0.000 0.968 61 V HN 0.321 nan 8.190 nan 0.000 0.483 62 L N 5.008 126.226 121.223 -0.009 0.000 2.296 62 L HA 0.539 4.879 4.340 0.001 0.000 0.286 62 L C 0.390 177.265 176.870 0.009 0.000 1.023 62 L CA -0.336 54.498 54.840 -0.010 0.000 0.812 62 L CB 1.996 44.045 42.059 -0.017 0.000 1.223 62 L HN 0.815 nan 8.230 nan 0.000 0.421 63 T N -1.102 113.459 114.554 0.012 0.000 2.902 63 T HA 0.681 5.032 4.350 0.001 0.000 0.283 63 T C -0.051 174.682 174.700 0.054 0.000 1.009 63 T CA -0.677 61.443 62.100 0.033 0.000 1.051 63 T CB 1.661 70.543 68.868 0.023 0.000 0.999 63 T HN 0.595 nan 8.240 nan 0.000 0.474 64 T N -0.076 114.544 114.554 0.111 0.000 2.863 64 T HA 0.694 5.045 4.350 0.001 0.000 0.285 64 T C -0.871 173.945 174.700 0.193 0.000 1.009 64 T CA -1.024 61.162 62.100 0.142 0.000 0.989 64 T CB 1.881 70.876 68.868 0.212 0.000 1.004 64 T HN 0.870 nan 8.240 nan 0.000 0.455 65 K N 2.078 122.532 120.400 0.090 0.000 2.535 65 K HA 0.542 4.863 4.320 0.001 0.000 0.250 65 K C -1.495 175.102 176.600 -0.006 0.000 0.948 65 K CA -0.811 55.537 56.287 0.101 0.000 0.796 65 K CB 2.317 34.857 32.500 0.066 0.000 1.216 65 K HN 0.545 nan 8.250 nan 0.000 0.432 66 V N 6.602 126.506 119.914 -0.016 0.000 2.455 66 V HA 0.120 4.241 4.120 0.001 0.000 0.273 66 V C 1.060 177.148 176.094 -0.010 0.000 1.045 66 V CA -0.073 62.188 62.300 -0.065 0.000 0.976 66 V CB 1.033 32.815 31.823 -0.068 0.000 0.993 66 V HN 0.800 nan 8.190 nan 0.000 0.475 67 L N 5.221 126.432 121.223 -0.020 0.000 2.463 67 L HA 0.438 4.778 4.340 0.001 0.000 0.219 67 L C 0.270 177.133 176.870 -0.012 0.000 1.088 67 L CA 0.661 55.493 54.840 -0.012 0.000 0.849 67 L CB 0.281 42.328 42.059 -0.020 0.000 1.012 67 L HN 0.462 nan 8.230 nan 0.000 0.468 68 L N -0.395 120.820 121.223 -0.014 0.000 2.592 68 L HA 0.652 4.993 4.340 0.001 0.000 0.258 68 L C -0.421 176.442 176.870 -0.011 0.000 0.926 68 L CA -0.035 54.798 54.840 -0.011 0.000 0.885 68 L CB 1.722 43.773 42.059 -0.013 0.000 1.380 68 L HN 0.157 nan 8.230 nan 0.000 0.415 69 G N 3.149 111.945 108.800 -0.006 0.000 2.416 69 G HA2 -0.134 3.827 3.960 0.001 0.000 0.203 69 G HA3 -0.134 3.827 3.960 0.001 0.000 0.203 69 G C -1.162 173.737 174.900 -0.003 0.000 1.227 69 G CA -0.407 44.689 45.100 -0.006 0.000 1.041 69 G HN 0.706 nan 8.290 nan 0.000 0.546 70 Q N 0.859 120.656 119.800 -0.005 0.000 2.337 70 Q HA 0.331 4.672 4.340 0.001 0.000 0.255 70 Q C -0.841 175.166 176.000 0.012 0.000 0.997 70 Q CA -0.390 55.414 55.803 0.003 0.000 0.925 70 Q CB 1.203 29.939 28.738 -0.003 0.000 1.212 70 Q HN 0.448 nan 8.270 nan 0.000 0.436 71 D N 4.342 124.762 120.400 0.033 0.000 2.470 71 D HA -0.006 4.635 4.640 0.001 0.000 0.226 71 D C -0.548 175.818 176.300 0.110 0.000 1.196 71 D CA 0.026 54.073 54.000 0.079 0.000 0.979 71 D CB 0.146 41.005 40.800 0.098 0.000 1.059 71 D HN 0.495 nan 8.370 nan 0.000 0.515 72 E N 2.208 122.480 120.200 0.119 0.000 2.256 72 E HA 0.429 4.779 4.350 0.001 0.000 0.267 72 E C -2.260 174.466 176.600 0.210 0.000 0.892 72 E CA -2.006 54.465 56.400 0.118 0.000 0.775 72 E CB 2.031 31.767 29.700 0.060 0.000 1.207 72 E HN -0.073 nan 8.360 nan 0.000 0.420 73 P HA -0.187 nan 4.420 nan 0.000 0.216 73 P C 1.369 178.770 177.300 0.169 0.000 1.150 73 P CA 0.762 63.933 63.100 0.119 0.000 0.843 73 P CB 0.133 31.854 31.700 0.035 0.000 0.787 74 L N -1.096 120.202 121.223 0.125 0.000 2.083 74 L HA -0.135 4.205 4.340 0.001 0.000 0.209 74 L C 2.102 179.069 176.870 0.162 0.000 1.083 74 L CA 1.608 56.521 54.840 0.121 0.000 0.752 74 L CB -1.195 40.904 42.059 0.067 0.000 0.899 74 L HN -0.143 nan 8.230 nan 0.000 0.433 75 I N -0.834 119.812 120.570 0.126 0.000 2.286 75 I HA -0.312 3.859 4.170 0.001 0.000 0.248 75 I C 2.492 178.679 176.117 0.117 0.000 1.115 75 I CA 1.596 62.952 61.300 0.094 0.000 1.392 75 I CB -0.510 37.483 38.000 -0.010 0.000 1.065 75 I HN 0.399 nan 8.210 nan 0.000 0.418 76 H N -0.790 118.336 119.070 0.092 0.000 2.353 76 H HA -0.087 4.470 4.556 0.001 0.000 0.300 76 H C 2.383 177.764 175.328 0.087 0.000 1.090 76 H CA 1.924 58.018 56.048 0.077 0.000 1.327 76 H CB -0.321 29.470 29.762 0.048 0.000 1.383 76 H HN 0.239 nan 8.280 nan 0.000 0.508 77 V N 1.035 121.089 119.914 0.233 0.000 2.295 77 V HA -0.252 3.869 4.120 0.001 0.000 0.246 77 V C 2.309 178.495 176.094 0.154 0.000 1.049 77 V CA 1.797 64.192 62.300 0.159 0.000 1.024 77 V CB -0.822 31.086 31.823 0.142 0.000 0.648 77 V HN 0.214 nan 8.190 nan 0.000 0.447 78 F N 1.259 121.240 119.950 0.052 0.000 2.102 78 F HA -0.134 4.393 4.527 0.001 0.000 0.298 78 F C 2.337 178.157 175.800 0.033 0.000 1.105 78 F CA 1.576 59.599 58.000 0.039 0.000 1.239 78 F CB -0.506 38.513 39.000 0.031 0.000 0.991 78 F HN 0.068 nan 8.300 nan 0.000 0.474 79 A N 0.067 123.000 122.820 0.189 0.000 1.883 79 A HA -0.269 4.051 4.320 0.001 0.000 0.217 79 A C 2.260 179.835 177.584 -0.015 0.000 1.186 79 A CA 2.048 54.129 52.037 0.072 0.000 0.624 79 A CB -0.927 18.109 19.000 0.059 0.000 0.822 79 A HN 0.465 nan 8.150 nan 0.000 0.444 80 K N -0.360 120.048 120.400 0.012 0.000 2.032 80 K HA -0.158 4.162 4.320 0.001 0.000 0.209 80 K C 1.797 178.382 176.600 -0.025 0.000 1.048 80 K CA 1.641 57.929 56.287 0.001 0.000 0.927 80 K CB -0.195 32.324 32.500 0.033 0.000 0.712 80 K HN 0.510 nan 8.250 nan 0.000 0.441 81 N N 0.672 119.336 118.700 -0.060 0.000 2.331 81 N HA -0.139 4.602 4.740 0.001 0.000 0.180 81 N C 1.744 177.191 175.510 -0.104 0.000 1.019 81 N CA 0.703 53.703 53.050 -0.083 0.000 0.881 81 N CB -0.008 38.414 38.487 -0.109 0.000 0.972 81 N HN 0.135 nan 8.380 nan 0.000 0.435 82 L N 0.918 122.024 121.223 -0.196 0.000 2.044 82 L HA -0.066 4.274 4.340 0.001 0.000 0.205 82 L C 1.748 178.657 176.870 0.064 0.000 1.075 82 L CA 1.325 56.077 54.840 -0.146 0.000 0.747 82 L CB -0.056 41.843 42.059 -0.267 0.000 0.903 82 L HN 0.061 nan 8.230 nan 0.000 0.435 83 V N -4.854 115.045 119.914 -0.025 0.000 3.330 83 V HA 0.512 4.633 4.120 0.001 0.000 0.309 83 V C 1.898 177.871 176.094 -0.201 0.000 1.481 83 V CA 0.220 62.421 62.300 -0.165 0.000 1.068 83 V CB -0.703 31.001 31.823 -0.197 0.000 0.935 83 V HN 0.220 nan 8.190 nan 0.000 0.453 84 A N 2.210 125.001 122.820 -0.049 0.000 1.917 84 A HA -0.183 4.137 4.320 0.001 0.000 0.219 84 A C 1.890 179.439 177.584 -0.059 0.000 1.182 84 A CA 2.395 54.405 52.037 -0.045 0.000 0.633 84 A CB -0.872 18.137 19.000 0.015 0.000 0.819 84 A HN 1.098 nan 8.150 nan 0.000 0.448 85 F N -0.561 119.329 119.950 -0.100 0.000 2.293 85 F HA -0.001 4.527 4.527 0.001 0.000 0.300 85 F C 1.733 177.429 175.800 -0.174 0.000 1.086 85 F CA 1.105 59.054 58.000 -0.084 0.000 1.375 85 F CB -0.744 38.243 39.000 -0.022 0.000 1.045 85 F HN -0.017 nan 8.300 nan 0.000 0.516 86 V N 0.251 119.495 119.914 -1.117 0.000 2.270 86 V HA -0.263 3.857 4.120 0.001 0.000 0.245 86 V C 2.826 178.394 176.094 -0.878 0.000 1.043 86 V CA 2.009 63.505 62.300 -1.341 0.000 1.014 86 V CB -1.021 30.011 31.823 -1.318 0.000 0.645 86 V HN 0.599 nan 8.190 nan 0.000 0.447 87 S N -0.610 114.770 115.700 -0.532 0.000 2.365 87 S HA -0.326 4.144 4.470 0.001 0.000 0.225 87 S C 2.067 176.507 174.600 -0.266 0.000 1.039 87 S CA 2.350 60.341 58.200 -0.349 0.000 1.033 87 S CB -0.256 62.808 63.200 -0.227 0.000 0.887 87 S HN 0.705 nan 8.310 nan 0.000 0.447 88 Q N 0.209 119.892 119.800 -0.196 0.000 2.084 88 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 88 Q C 2.208 178.161 176.000 -0.079 0.000 0.978 88 Q CA 1.708 57.454 55.803 -0.095 0.000 0.844 88 Q CB -0.182 28.541 28.738 -0.025 0.000 0.898 88 Q HN 0.666 nan 8.270 nan 0.000 0.426 89 E N 0.143 120.281 120.200 -0.104 0.000 2.274 89 E HA -0.033 4.317 4.350 0.001 0.000 0.194 89 E C 0.696 177.282 176.600 -0.023 0.000 0.996 89 E CA 0.568 56.980 56.400 0.020 0.000 0.840 89 E CB 0.152 30.008 29.700 0.259 0.000 0.772 89 E HN 0.235 nan 8.360 nan 0.000 0.491 90 A N 0.501 123.147 122.820 -0.289 0.000 2.797 90 A HA 0.418 4.739 4.320 0.001 0.000 0.287 90 A C 1.198 178.734 177.584 -0.079 0.000 1.369 90 A CA 0.391 52.321 52.037 -0.179 0.000 0.968 90 A CB -0.569 18.197 19.000 -0.389 0.000 1.069 90 A HN 0.231 nan 8.150 nan 0.000 0.571 91 G N 0.402 109.176 108.800 -0.042 0.000 2.147 91 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 91 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 91 G C 0.250 175.115 174.900 -0.057 0.000 1.005 91 G CA 0.190 45.273 45.100 -0.028 0.000 0.713 91 G HN 1.081 nan 8.290 nan 0.000 0.515 92 N N -1.783 116.863 118.700 -0.090 0.000 2.741 92 N HA -0.180 4.560 4.740 0.001 0.000 0.250 92 N C 0.719 176.155 175.510 -0.122 0.000 1.115 92 N CA 1.093 54.082 53.050 -0.101 0.000 0.724 92 N CB -0.579 37.867 38.487 -0.068 0.000 1.090 92 N HN 0.846 nan 8.380 nan 0.000 0.558 93 R N 0.583 120.997 120.500 -0.143 0.000 2.734 93 R HA 0.411 4.752 4.340 0.001 0.000 0.266 93 R C 0.787 176.945 176.300 -0.236 0.000 1.044 93 R CA 0.532 56.524 56.100 -0.179 0.000 1.128 93 R CB 0.354 30.568 30.300 -0.143 0.000 1.010 93 R HN 0.284 nan 8.270 nan 0.000 0.461 94 A N 2.077 124.687 122.820 -0.350 0.000 2.346 94 A HA 0.380 4.701 4.320 0.001 0.000 0.252 94 A C -0.356 177.089 177.584 -0.232 0.000 1.089 94 A CA -0.448 51.377 52.037 -0.353 0.000 0.797 94 A CB 0.779 19.422 19.000 -0.595 0.000 1.047 94 A HN 0.415 nan 8.150 nan 0.000 0.494 95 V N 1.194 121.051 119.914 -0.095 0.000 2.604 95 V HA 0.425 4.546 4.120 0.001 0.000 0.305 95 V C -0.752 175.397 176.094 0.092 0.000 1.043 95 V CA -0.499 61.790 62.300 -0.019 0.000 0.888 95 V CB 1.443 33.196 31.823 -0.116 0.000 0.995 95 V HN 0.766 nan 8.190 nan 0.000 0.429 96 L N 5.725 127.028 121.223 0.133 0.000 2.276 96 L HA 0.644 4.985 4.340 0.001 0.000 0.286 96 L C -0.864 176.029 176.870 0.039 0.000 1.024 96 L CA -0.237 54.645 54.840 0.070 0.000 0.826 96 L CB 1.188 43.249 42.059 0.004 0.000 1.211 96 L HN 0.640 nan 8.230 nan 0.000 0.422 97 L N 5.679 126.915 121.223 0.022 0.000 2.280 97 L HA 0.805 5.145 4.340 0.001 0.000 0.287 97 L C -0.310 176.577 176.870 0.027 0.000 1.023 97 L CA -0.235 54.621 54.840 0.027 0.000 0.819 97 L CB 1.285 43.360 42.059 0.027 0.000 1.212 97 L HN 0.727 nan 8.230 nan 0.000 0.420 98 A N 5.323 128.164 122.820 0.035 0.000 2.253 98 A HA 0.641 4.962 4.320 0.001 0.000 0.316 98 A C -1.024 176.587 177.584 0.045 0.000 1.327 98 A CA -0.453 51.602 52.037 0.030 0.000 0.917 98 A CB 0.919 19.936 19.000 0.027 0.000 1.162 98 A HN 0.731 nan 8.150 nan 0.000 0.535 99 V N 2.937 122.878 119.914 0.045 0.000 2.483 99 V HA 0.743 4.864 4.120 0.001 0.000 0.297 99 V C -0.108 175.999 176.094 0.022 0.000 1.027 99 V CA 0.016 62.352 62.300 0.061 0.000 0.855 99 V CB 1.481 33.376 31.823 0.120 0.000 0.995 99 V HN 1.334 nan 8.190 nan 0.000 0.424 100 A N 6.485 129.318 122.820 0.021 0.000 2.664 100 A HA 0.757 5.078 4.320 0.001 0.000 0.338 100 A C -1.043 176.544 177.584 0.005 0.000 1.280 100 A CA -0.363 51.681 52.037 0.012 0.000 0.809 100 A CB 0.803 19.820 19.000 0.030 0.000 1.114 100 A HN 0.964 nan 8.150 nan 0.000 0.479 101 V N 3.156 123.045 119.914 -0.042 0.000 2.447 101 V HA 0.215 4.336 4.120 0.001 0.000 0.292 101 V C 0.820 176.856 176.094 -0.096 0.000 1.021 101 V CA -0.452 61.812 62.300 -0.061 0.000 0.850 101 V CB 1.461 33.222 31.823 -0.103 0.000 1.005 101 V HN 0.925 nan 8.190 nan 0.000 0.426 102 K N 1.255 121.650 120.400 -0.009 0.000 2.062 102 K HA 0.022 4.342 4.320 0.001 0.000 0.205 102 K C 0.088 176.657 176.600 -0.050 0.000 1.051 102 K CA 0.966 57.244 56.287 -0.015 0.000 0.941 102 K CB 0.243 32.770 32.500 0.044 0.000 0.719 102 K HN 0.600 nan 8.250 nan 0.000 0.440 103 D N 1.810 122.192 120.400 -0.030 0.000 2.477 103 D HA 0.102 4.742 4.640 0.001 0.000 0.239 103 D C -0.941 175.327 176.300 -0.053 0.000 1.102 103 D CA -0.055 53.929 54.000 -0.028 0.000 0.901 103 D CB 1.001 41.811 40.800 0.017 0.000 1.026 103 D HN -0.023 nan 8.370 nan 0.000 0.515 104 K N 1.128 121.451 120.400 -0.127 0.000 2.297 104 K HA 0.399 4.720 4.320 0.001 0.000 0.286 104 K C 0.309 176.944 176.600 0.059 0.000 1.053 104 K CA -0.357 55.837 56.287 -0.155 0.000 0.940 104 K CB 1.050 33.289 32.500 -0.436 0.000 1.019 104 K HN 0.330 nan 8.250 nan 0.000 0.475 105 S N 1.317 117.130 115.700 0.188 0.000 2.588 105 S HA 0.239 4.710 4.470 0.001 0.000 0.275 105 S C 0.838 175.560 174.600 0.203 0.000 1.130 105 S CA -1.074 57.222 58.200 0.160 0.000 0.855 105 S CB 1.191 64.450 63.200 0.099 0.000 1.116 105 S HN 0.740 nan 8.310 nan 0.000 0.472 106 M N -0.326 119.351 119.600 0.129 0.000 2.374 106 M HA 0.068 4.548 4.480 0.001 0.000 0.264 106 M C 1.186 177.523 176.300 0.061 0.000 1.067 106 M CA 1.497 56.846 55.300 0.083 0.000 1.103 106 M CB -0.942 31.687 32.600 0.048 0.000 1.402 106 M HN 0.696 nan 8.290 nan 0.000 0.444 107 E N 1.863 122.104 120.200 0.067 0.000 2.031 107 E HA -0.048 4.302 4.350 0.001 0.000 0.193 107 E C 2.355 178.994 176.600 0.066 0.000 0.994 107 E CA 1.840 58.272 56.400 0.052 0.000 0.800 107 E CB -0.689 29.039 29.700 0.047 0.000 0.752 107 E HN 0.685 nan 8.360 nan 0.000 0.447 108 G N 1.583 110.446 108.800 0.104 0.000 2.418 108 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 108 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 108 G C 1.446 176.432 174.900 0.144 0.000 1.158 108 G CA 0.513 45.691 45.100 0.129 0.000 0.771 108 G HN 0.135 nan 8.290 nan 0.000 0.545 109 L N 0.764 122.081 121.223 0.157 0.000 1.978 109 L HA -0.138 4.203 4.340 0.001 0.000 0.218 109 L C 2.645 179.489 176.870 -0.043 0.000 1.075 109 L CA 2.407 57.228 54.840 -0.031 0.000 0.767 109 L CB -0.821 41.146 42.059 -0.153 0.000 0.890 109 L HN 0.259 nan 8.230 nan 0.000 0.434 110 K N -0.567 119.819 120.400 -0.023 0.000 2.147 110 K HA -0.102 4.219 4.320 0.001 0.000 0.205 110 K C 2.062 178.652 176.600 -0.018 0.000 1.049 110 K CA 1.253 57.518 56.287 -0.037 0.000 0.936 110 K CB -0.178 32.301 32.500 -0.035 0.000 0.722 110 K HN 0.471 nan 8.250 nan 0.000 0.446 111 A N 1.371 124.198 122.820 0.012 0.000 1.930 111 A HA -0.104 4.217 4.320 0.001 0.000 0.217 111 A C 2.099 179.705 177.584 0.036 0.000 1.175 111 A CA 1.143 53.192 52.037 0.021 0.000 0.627 111 A CB -0.528 18.492 19.000 0.033 0.000 0.815 111 A HN 0.142 nan 8.150 nan 0.000 0.443 112 L N -0.908 120.347 121.223 0.054 0.000 2.093 112 L HA -0.163 4.177 4.340 0.001 0.000 0.208 112 L C 2.822 179.750 176.870 0.097 0.000 1.085 112 L CA 1.167 56.055 54.840 0.079 0.000 0.755 112 L CB -0.428 41.697 42.059 0.111 0.000 0.904 112 L HN 0.351 nan 8.230 nan 0.000 0.435 113 R N -0.256 120.288 120.500 0.072 0.000 2.105 113 R HA -0.152 4.189 4.340 0.001 0.000 0.239 113 R C 2.137 178.489 176.300 0.087 0.000 1.135 113 R CA 1.050 57.219 56.100 0.115 0.000 0.967 113 R CB -0.337 29.919 30.300 -0.073 0.000 0.861 113 R HN 0.355 nan 8.270 nan 0.000 0.442 114 E N 0.567 120.779 120.200 0.020 0.000 2.077 114 E HA -0.131 4.219 4.350 0.001 0.000 0.193 114 E C 2.231 178.867 176.600 0.059 0.000 0.989 114 E CA 1.093 57.504 56.400 0.019 0.000 0.800 114 E CB -0.284 29.414 29.700 -0.004 0.000 0.746 114 E HN 0.149 nan 8.360 nan 0.000 0.452 115 V N 1.684 121.639 119.914 0.069 0.000 2.295 115 V HA -0.240 3.880 4.120 0.001 0.000 0.246 115 V C 2.492 178.652 176.094 0.111 0.000 1.049 115 V CA 1.468 63.810 62.300 0.071 0.000 1.024 115 V CB -0.567 31.292 31.823 0.061 0.000 0.648 115 V HN 0.176 nan 8.190 nan 0.000 0.447 116 I N 0.135 120.814 120.570 0.182 0.000 2.194 116 I HA -0.315 3.855 4.170 0.001 0.000 0.246 116 I C 2.773 179.078 176.117 0.314 0.000 1.093 116 I CA 2.011 63.478 61.300 0.279 0.000 1.355 116 I CB -0.422 37.802 38.000 0.374 0.000 1.046 116 I HN 0.271 nan 8.210 nan 0.000 0.413 117 R N 1.162 121.853 120.500 0.318 0.000 2.083 117 R HA -0.142 4.198 4.340 0.001 0.000 0.237 117 R C 2.018 178.339 176.300 0.034 0.000 1.137 117 R CA 1.805 58.037 56.100 0.220 0.000 0.951 117 R CB -1.033 29.352 30.300 0.141 0.000 0.851 117 R HN 0.183 nan 8.270 nan 0.000 0.434 118 V N -0.497 119.434 119.914 0.028 0.000 2.490 118 V HA -0.247 3.873 4.120 0.001 0.000 0.250 118 V C 1.660 177.724 176.094 -0.051 0.000 1.061 118 V CA 1.744 64.034 62.300 -0.017 0.000 1.064 118 V CB -0.425 31.398 31.823 -0.001 0.000 0.670 118 V HN 0.501 nan 8.190 nan 0.000 0.461 119 C N 0.213 119.496 119.300 -0.028 0.000 2.525 119 C HA 0.247 4.708 4.460 0.001 0.000 0.313 119 C C 1.144 176.029 174.990 -0.175 0.000 1.311 119 C CA -0.799 58.189 59.018 -0.051 0.000 1.725 119 C CB -1.815 25.942 27.740 0.028 0.000 1.926 119 C HN 0.585 nan 8.230 nan 0.000 0.595 120 Q N 1.454 121.017 119.800 -0.395 0.000 2.286 120 Q HA 0.137 4.477 4.340 0.001 0.000 0.290 120 Q C 0.545 176.091 176.000 -0.756 0.000 1.049 120 Q CA 0.663 55.813 55.803 -1.087 0.000 0.923 120 Q CB 0.670 28.775 28.738 -1.055 0.000 1.183 120 Q HN 0.538 nan 8.270 nan 0.000 0.383 121 V N 1.325 120.807 119.914 -0.721 0.000 3.017 121 V HA 0.412 4.533 4.120 0.001 0.000 0.354 121 V C -0.848 175.271 176.094 0.043 0.000 1.389 121 V CA -0.582 61.609 62.300 -0.180 0.000 1.163 121 V CB -1.243 30.582 31.823 0.004 0.000 1.178 121 V HN 0.745 nan 8.190 nan 0.000 0.547 122 W N 0.000 121.283 121.300 -0.028 0.000 2.388 122 W HA 0.000 4.660 4.660 0.000 0.000 0.303 122 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 122 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 122 W HN 0.000 nan 8.180 nan 0.000 0.535