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 2qya_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARVLLNIHGT GDTVVLALCD EDLLGVELKY KGRTLHISEP FYSGKSMEPD DATA SEQUENCE RAAKKIREAV QEYEDEKTVA INALGELACS VVVDAGLARE DEIGELGGVP DATA SEQUENCE HVQMYILPRE PFLEG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 R N 0.072 120.576 120.500 0.007 0.000 2.599 3 R HA 0.689 5.029 4.340 0.000 0.000 0.295 3 R C -0.979 175.330 176.300 0.015 0.000 0.963 3 R CA -0.584 55.522 56.100 0.011 0.000 0.883 3 R CB 2.124 32.431 30.300 0.012 0.000 1.171 3 R HN 0.497 nan 8.270 nan 0.000 0.450 4 V N 4.013 123.938 119.914 0.019 0.000 2.667 4 V HA 0.516 4.636 4.120 0.000 0.000 0.308 4 V C -0.594 175.519 176.094 0.033 0.000 1.048 4 V CA -0.987 61.328 62.300 0.026 0.000 0.928 4 V CB 1.941 33.779 31.823 0.025 0.000 1.004 4 V HN 0.570 nan 8.190 nan 0.000 0.444 5 L N 6.301 127.551 121.223 0.046 0.000 2.260 5 L HA 0.465 4.805 4.340 0.000 0.000 0.289 5 L C -0.619 176.283 176.870 0.054 0.000 1.057 5 L CA -0.461 54.410 54.840 0.052 0.000 0.811 5 L CB 1.282 43.383 42.059 0.070 0.000 1.184 5 L HN 0.470 nan 8.230 nan 0.000 0.429 6 L N 4.813 126.061 121.223 0.042 0.000 2.282 6 L HA 0.494 4.834 4.340 0.000 0.000 0.288 6 L C -0.487 176.406 176.870 0.038 0.000 1.033 6 L CA 0.110 54.974 54.840 0.040 0.000 0.807 6 L CB 1.197 43.277 42.059 0.034 0.000 1.209 6 L HN 0.481 nan 8.230 nan 0.000 0.423 7 N N 5.946 124.668 118.700 0.037 0.000 2.442 7 N HA 0.458 5.198 4.740 0.000 0.000 0.274 7 N C -1.516 174.018 175.510 0.039 0.000 1.002 7 N CA -0.315 52.753 53.050 0.031 0.000 0.910 7 N CB 1.258 39.750 38.487 0.009 0.000 1.244 7 N HN 0.613 nan 8.380 nan 0.000 0.492 8 I N 2.676 123.280 120.570 0.056 0.000 2.389 8 I HA 0.256 4.426 4.170 0.000 0.000 0.288 8 I C -0.794 175.379 176.117 0.092 0.000 0.999 8 I CA -0.717 60.618 61.300 0.058 0.000 1.129 8 I CB 1.379 39.417 38.000 0.063 0.000 1.288 8 I HN 0.485 nan 8.210 nan 0.000 0.444 9 H N 3.783 122.820 119.070 -0.056 0.000 2.782 9 H HA 0.586 5.142 4.556 0.000 0.000 0.347 9 H C -0.324 174.940 175.328 -0.108 0.000 1.038 9 H CA -0.352 55.654 56.048 -0.070 0.000 1.255 9 H CB 2.000 31.720 29.762 -0.070 0.000 1.623 9 H HN 0.675 nan 8.280 nan 0.000 0.525 10 G N 2.739 111.256 108.800 -0.471 0.000 2.322 10 G HA2 0.476 4.436 3.960 0.000 0.000 0.309 10 G HA3 0.476 4.436 3.960 0.000 0.000 0.309 10 G C -0.939 173.772 174.900 -0.315 0.000 1.121 10 G CA -0.521 44.359 45.100 -0.367 0.000 0.886 10 G HN 0.591 nan 8.290 nan 0.000 0.447 11 T N 1.451 115.927 114.554 -0.130 0.000 2.985 11 T HA 0.594 4.944 4.350 0.000 0.000 0.315 11 T C 1.021 175.698 174.700 -0.038 0.000 1.001 11 T CA 0.443 62.519 62.100 -0.040 0.000 1.016 11 T CB 1.061 69.965 68.868 0.061 0.000 0.993 11 T HN 1.630 nan 8.240 nan 0.000 0.454 12 G N 4.005 112.781 108.800 -0.040 0.000 2.602 12 G HA2 -0.332 3.629 3.960 0.000 0.000 0.310 12 G HA3 -0.332 3.629 3.960 0.000 0.000 0.310 12 G C 0.665 175.544 174.900 -0.035 0.000 1.183 12 G CA 0.645 45.729 45.100 -0.027 0.000 0.979 12 G HN 0.603 nan 8.290 nan 0.000 0.545 13 D N 1.519 121.906 120.400 -0.020 0.000 2.347 13 D HA 0.208 4.848 4.640 0.000 0.000 0.215 13 D C 1.067 177.349 176.300 -0.031 0.000 0.976 13 D CA 1.529 55.519 54.000 -0.016 0.000 0.884 13 D CB 0.021 40.822 40.800 0.001 0.000 0.915 13 D HN 0.377 nan 8.370 nan 0.000 0.526 14 T N -0.007 114.520 114.554 -0.046 0.000 2.841 14 T HA 0.493 4.843 4.350 0.000 0.000 0.283 14 T C -0.287 174.348 174.700 -0.109 0.000 1.000 14 T CA -0.634 61.442 62.100 -0.040 0.000 0.977 14 T CB 2.864 71.741 68.868 0.015 0.000 0.979 14 T HN -0.360 nan 8.240 nan 0.000 0.446 15 V N 3.291 123.120 119.914 -0.141 0.000 2.448 15 V HA 0.515 4.635 4.120 0.000 0.000 0.295 15 V C -0.275 175.764 176.094 -0.092 0.000 1.025 15 V CA -0.801 61.374 62.300 -0.209 0.000 0.859 15 V CB 1.773 33.337 31.823 -0.433 0.000 0.988 15 V HN 0.729 nan 8.190 nan 0.000 0.431 16 V N 6.289 126.171 119.914 -0.053 0.000 2.398 16 V HA 0.480 4.600 4.120 0.000 0.000 0.286 16 V C -0.230 175.856 176.094 -0.014 0.000 1.026 16 V CA -0.503 61.782 62.300 -0.025 0.000 0.868 16 V CB 1.548 33.374 31.823 0.006 0.000 0.982 16 V HN 0.655 nan 8.190 nan 0.000 0.443 17 L N 4.827 126.038 121.223 -0.021 0.000 2.295 17 L HA 0.809 5.149 4.340 0.000 0.000 0.281 17 L C 0.208 177.076 176.870 -0.004 0.000 1.018 17 L CA -0.395 54.445 54.840 -0.000 0.000 0.841 17 L CB 1.298 43.360 42.059 0.005 0.000 1.218 17 L HN 0.708 nan 8.230 nan 0.000 0.424 18 A N 5.270 128.099 122.820 0.014 0.000 2.318 18 A HA 0.899 5.219 4.320 0.000 0.000 0.324 18 A C -0.789 176.828 177.584 0.054 0.000 1.170 18 A CA -0.405 51.650 52.037 0.029 0.000 0.810 18 A CB 1.128 20.139 19.000 0.019 0.000 1.198 18 A HN 0.665 nan 8.150 nan 0.000 0.484 19 L N 1.557 122.825 121.223 0.075 0.000 2.386 19 L HA 0.650 4.990 4.340 0.000 0.000 0.271 19 L C -0.720 176.226 176.870 0.127 0.000 0.993 19 L CA -0.479 54.410 54.840 0.082 0.000 0.819 19 L CB 2.155 44.244 42.059 0.049 0.000 1.294 19 L HN 0.750 nan 8.230 nan 0.000 0.414 20 C N 1.572 120.946 119.300 0.125 0.000 2.551 20 C HA 0.437 4.897 4.460 0.000 0.000 0.332 20 C C -0.744 174.285 174.990 0.065 0.000 1.139 20 C CA -0.860 58.233 59.018 0.125 0.000 1.328 20 C CB 1.205 29.072 27.740 0.212 0.000 1.903 20 C HN 0.809 nan 8.230 nan 0.000 0.459 21 D N 2.884 123.304 120.400 0.033 0.000 2.531 21 D HA 0.013 4.653 4.640 0.000 0.000 0.239 21 D C 1.194 177.502 176.300 0.014 0.000 1.144 21 D CA 0.667 54.675 54.000 0.015 0.000 0.869 21 D CB 0.746 41.544 40.800 -0.003 0.000 1.160 21 D HN 0.765 nan 8.370 nan 0.000 0.484 22 E N 1.803 122.013 120.200 0.018 0.000 2.097 22 E HA -0.259 4.091 4.350 0.000 0.000 0.196 22 E C 0.570 177.175 176.600 0.008 0.000 1.000 22 E CA 1.168 57.580 56.400 0.019 0.000 0.804 22 E CB 0.243 29.954 29.700 0.018 0.000 0.740 22 E HN 0.404 nan 8.360 nan 0.000 0.454 23 D N 0.059 120.458 120.400 -0.001 0.000 2.348 23 D HA -0.080 4.560 4.640 0.000 0.000 0.216 23 D C 1.775 178.062 176.300 -0.023 0.000 0.970 23 D CA 0.421 54.416 54.000 -0.009 0.000 0.889 23 D CB 0.042 40.835 40.800 -0.011 0.000 0.912 23 D HN 0.306 nan 8.370 nan 0.000 0.524 24 L N 0.041 121.244 121.223 -0.034 0.000 2.313 24 L HA 0.006 4.346 4.340 0.000 0.000 0.214 24 L C 0.772 177.598 176.870 -0.073 0.000 1.119 24 L CA -0.209 54.591 54.840 -0.067 0.000 0.809 24 L CB -0.041 41.960 42.059 -0.097 0.000 0.933 24 L HN 0.054 nan 8.230 nan 0.000 0.449 25 L N 0.923 122.126 121.223 -0.033 0.000 2.559 25 L HA 0.210 4.550 4.340 0.000 0.000 0.274 25 L C 1.061 177.932 176.870 0.002 0.000 1.205 25 L CA 1.378 56.216 54.840 -0.004 0.000 0.907 25 L CB 0.321 42.408 42.059 0.047 0.000 1.153 25 L HN 0.308 nan 8.230 nan 0.000 0.490 26 G N 2.919 111.725 108.800 0.011 0.000 2.345 26 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 26 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 26 G C 0.302 175.207 174.900 0.008 0.000 1.058 26 G CA -0.105 45.010 45.100 0.026 0.000 0.632 26 G HN 0.726 nan 8.290 nan 0.000 0.508 27 V N 2.114 122.011 119.914 -0.028 0.000 3.032 27 V HA 0.301 4.421 4.120 0.000 0.000 0.307 27 V C 0.628 176.686 176.094 -0.061 0.000 1.097 27 V CA 0.618 62.892 62.300 -0.044 0.000 1.191 27 V CB 1.153 32.937 31.823 -0.065 0.000 0.964 27 V HN 0.456 nan 8.190 nan 0.000 0.494 28 E N 3.801 123.959 120.200 -0.069 0.000 2.133 28 E HA 0.505 4.855 4.350 0.000 0.000 0.274 28 E C -1.130 175.391 176.600 -0.131 0.000 0.930 28 E CA -0.515 55.806 56.400 -0.132 0.000 0.770 28 E CB 1.884 31.506 29.700 -0.129 0.000 1.104 28 E HN 0.445 nan 8.360 nan 0.000 0.403 29 L N 2.916 124.042 121.223 -0.161 0.000 2.322 29 L HA 0.489 4.829 4.340 0.000 0.000 0.279 29 L C -0.126 176.683 176.870 -0.102 0.000 1.036 29 L CA -0.597 54.173 54.840 -0.117 0.000 0.807 29 L CB 1.076 43.061 42.059 -0.123 0.000 1.226 29 L HN 0.303 nan 8.230 nan 0.000 0.433 30 K N 3.020 123.399 120.400 -0.036 0.000 2.482 30 K HA 0.596 4.916 4.320 0.000 0.000 0.251 30 K C -1.786 174.886 176.600 0.120 0.000 0.936 30 K CA -0.763 55.525 56.287 0.002 0.000 0.791 30 K CB 2.551 35.038 32.500 -0.021 0.000 1.213 30 K HN 0.404 nan 8.250 nan 0.000 0.428 31 Y N 1.448 121.713 120.300 -0.059 0.000 2.294 31 Y HA 0.079 4.629 4.550 0.000 0.000 0.316 31 Y C -1.293 174.584 175.900 -0.038 0.000 1.265 31 Y CA -0.666 57.408 58.100 -0.044 0.000 1.149 31 Y CB 1.191 39.625 38.460 -0.043 0.000 1.293 31 Y HN 0.655 nan 8.280 nan 0.000 0.416 32 K N 4.702 124.876 120.400 -0.378 0.000 3.451 32 K HA -0.200 4.120 4.320 0.000 0.000 0.273 32 K C 0.853 177.389 176.600 -0.107 0.000 0.944 32 K CA 1.272 57.396 56.287 -0.271 0.000 0.734 32 K CB -1.432 30.898 32.500 -0.283 0.000 1.437 32 K HN 1.488 nan 8.250 nan 0.000 0.454 33 G N 0.187 108.936 108.800 -0.085 0.000 2.175 33 G HA2 -0.368 3.592 3.960 0.000 0.000 0.265 33 G HA3 -0.368 3.592 3.960 0.000 0.000 0.265 33 G C -0.093 174.788 174.900 -0.031 0.000 0.979 33 G CA 0.721 45.791 45.100 -0.049 0.000 0.663 33 G HN 0.459 nan 8.290 nan 0.000 0.533 34 R N 0.737 121.224 120.500 -0.022 0.000 2.310 34 R HA 0.486 4.826 4.340 0.000 0.000 0.324 34 R C -0.533 175.745 176.300 -0.037 0.000 0.955 34 R CA -0.304 55.784 56.100 -0.019 0.000 0.830 34 R CB 1.194 31.489 30.300 -0.008 0.000 1.154 34 R HN 0.171 nan 8.270 nan 0.000 0.458 35 T N 3.885 118.405 114.554 -0.057 0.000 2.799 35 T HA 0.430 4.780 4.350 0.000 0.000 0.286 35 T C -0.667 173.940 174.700 -0.156 0.000 0.973 35 T CA -0.532 61.497 62.100 -0.119 0.000 1.035 35 T CB 1.033 69.842 68.868 -0.098 0.000 0.932 35 T HN 0.222 nan 8.240 nan 0.000 0.469 36 L N 3.819 124.889 121.223 -0.256 0.000 2.476 36 L HA 0.450 4.791 4.340 0.000 0.000 0.269 36 L C -1.478 175.216 176.870 -0.295 0.000 0.965 36 L CA -0.554 54.167 54.840 -0.198 0.000 0.845 36 L CB 1.332 43.310 42.059 -0.136 0.000 1.259 36 L HN 0.692 nan 8.230 nan 0.000 0.403 37 H N 5.773 124.823 119.070 -0.034 0.000 2.517 37 H HA 0.484 5.040 4.556 0.000 0.000 0.317 37 H C -0.247 175.070 175.328 -0.017 0.000 1.080 37 H CA -0.791 55.245 56.048 -0.019 0.000 1.301 37 H CB 1.044 30.816 29.762 0.017 0.000 1.425 37 H HN 0.357 nan 8.280 nan 0.000 0.471 38 I N 3.193 123.757 120.570 -0.010 0.000 2.213 38 I HA 0.036 4.206 4.170 0.000 0.000 0.295 38 I C 0.559 176.765 176.117 0.149 0.000 1.172 38 I CA -0.165 61.014 61.300 -0.201 0.000 1.443 38 I CB -1.474 36.313 38.000 -0.355 0.000 1.491 38 I HN 0.535 nan 8.210 nan 0.000 0.652 39 S N 3.562 119.525 115.700 0.438 0.000 2.565 39 S HA 0.260 4.730 4.470 0.000 0.000 0.274 39 S C 1.092 175.900 174.600 0.345 0.000 1.309 39 S CA -0.554 57.853 58.200 0.346 0.000 1.043 39 S CB 1.821 65.213 63.200 0.321 0.000 0.939 39 S HN 0.507 nan 8.310 nan 0.000 0.504 40 E N 2.205 122.520 120.200 0.191 0.000 2.086 40 E HA -0.150 4.200 4.350 0.000 0.000 0.200 40 E C -0.799 175.840 176.600 0.065 0.000 1.012 40 E CA 1.650 58.122 56.400 0.121 0.000 0.812 40 E CB -1.617 28.123 29.700 0.066 0.000 0.743 40 E HN 0.629 nan 8.360 nan 0.000 0.453 41 P HA -0.127 nan 4.420 nan 0.000 0.217 41 P C 1.040 178.167 177.300 -0.289 0.000 1.150 41 P CA 1.204 64.222 63.100 -0.136 0.000 0.832 41 P CB -0.097 31.511 31.700 -0.154 0.000 0.787 42 F N -3.198 116.674 119.950 -0.129 0.000 2.317 42 F HA 0.028 4.555 4.527 0.000 0.000 0.293 42 F C 1.792 177.283 175.800 -0.514 0.000 1.085 42 F CA 1.045 58.820 58.000 -0.374 0.000 1.390 42 F CB -0.514 38.167 39.000 -0.532 0.000 1.077 42 F HN -0.140 nan 8.300 nan 0.000 0.517 43 Y N -1.017 119.375 120.300 0.154 0.000 2.481 43 Y HA 0.232 4.782 4.550 0.000 0.000 0.258 43 Y C 1.365 177.297 175.900 0.053 0.000 1.103 43 Y CA -0.456 57.705 58.100 0.102 0.000 1.287 43 Y CB -0.541 37.978 38.460 0.097 0.000 1.108 43 Y HN -0.285 nan 8.280 nan 0.000 0.529 44 S N 0.291 116.064 115.700 0.121 0.000 2.569 44 S HA 0.425 4.895 4.470 0.000 0.000 0.274 44 S C 0.658 175.284 174.600 0.043 0.000 1.353 44 S CA 0.637 58.878 58.200 0.069 0.000 1.023 44 S CB 0.442 63.659 63.200 0.028 0.000 0.876 44 S HN 0.565 nan 8.310 nan 0.000 0.540 45 G N 0.692 109.515 108.800 0.040 0.000 2.340 45 G HA2 0.340 4.300 3.960 0.000 0.000 0.299 45 G HA3 0.340 4.300 3.960 0.000 0.000 0.299 45 G C -1.573 173.345 174.900 0.030 0.000 1.291 45 G CA -0.987 44.132 45.100 0.031 0.000 0.841 45 G HN 0.625 nan 8.290 nan 0.000 0.500 46 K N 0.730 121.147 120.400 0.028 0.000 2.383 46 K HA 0.411 4.731 4.320 0.000 0.000 0.286 46 K C 0.294 176.909 176.600 0.026 0.000 1.051 46 K CA -0.016 56.286 56.287 0.025 0.000 0.974 46 K CB 0.571 33.085 32.500 0.024 0.000 0.968 46 K HN 0.406 nan 8.250 nan 0.000 0.475 47 S N 6.316 122.030 115.700 0.024 0.000 2.443 47 S HA 0.187 4.657 4.470 0.000 0.000 0.284 47 S C -0.092 174.519 174.600 0.018 0.000 1.206 47 S CA -0.585 57.628 58.200 0.022 0.000 1.074 47 S CB -0.118 63.094 63.200 0.019 0.000 0.963 47 S HN 0.605 nan 8.310 nan 0.000 0.501 48 M N 2.613 122.224 119.600 0.018 0.000 2.691 48 M HA 0.662 5.142 4.480 0.000 0.000 0.293 48 M C -0.701 175.607 176.300 0.013 0.000 1.259 48 M CA -1.099 54.210 55.300 0.015 0.000 0.827 48 M CB 1.092 33.702 32.600 0.015 0.000 1.753 48 M HN 0.224 nan 8.290 nan 0.000 0.465 49 E N 1.569 121.775 120.200 0.010 0.000 2.383 49 E HA 0.180 4.530 4.350 0.000 0.000 0.264 49 E C -1.915 174.691 176.600 0.009 0.000 1.050 49 E CA -1.044 55.361 56.400 0.008 0.000 0.896 49 E CB 0.566 30.270 29.700 0.006 0.000 0.982 49 E HN 0.390 nan 8.360 nan 0.000 0.424 50 P HA -0.273 nan 4.420 nan 0.000 0.216 50 P C 0.436 177.739 177.300 0.006 0.000 1.167 50 P CA 1.462 64.566 63.100 0.007 0.000 0.933 50 P CB 0.166 31.869 31.700 0.004 0.000 0.793 51 D N -1.362 119.040 120.400 0.004 0.000 2.116 51 D HA -0.191 4.449 4.640 0.000 0.000 0.193 51 D C 2.104 178.407 176.300 0.005 0.000 0.998 51 D CA 1.202 55.204 54.000 0.004 0.000 0.836 51 D CB -0.647 40.155 40.800 0.003 0.000 0.951 51 D HN 0.162 nan 8.370 nan 0.000 0.449 52 R N 0.532 121.036 120.500 0.006 0.000 2.096 52 R HA -0.081 4.259 4.340 0.000 0.000 0.235 52 R C 2.131 178.437 176.300 0.009 0.000 1.127 52 R CA 1.442 57.546 56.100 0.007 0.000 0.968 52 R CB -0.134 30.171 30.300 0.008 0.000 0.861 52 R HN 0.125 nan 8.270 nan 0.000 0.440 53 A N 0.462 123.289 122.820 0.011 0.000 1.930 53 A HA -0.061 4.259 4.320 0.000 0.000 0.217 53 A C 2.311 179.902 177.584 0.012 0.000 1.175 53 A CA 1.524 53.569 52.037 0.014 0.000 0.627 53 A CB -0.697 18.313 19.000 0.016 0.000 0.815 53 A HN 0.517 nan 8.150 nan 0.000 0.443 54 A N -0.333 122.492 122.820 0.008 0.000 1.930 54 A HA -0.117 4.203 4.320 0.000 0.000 0.217 54 A C 2.058 179.645 177.584 0.006 0.000 1.175 54 A CA 2.096 54.136 52.037 0.006 0.000 0.627 54 A CB -0.375 18.627 19.000 0.003 0.000 0.815 54 A HN 0.431 nan 8.150 nan 0.000 0.443 55 K N 0.145 120.548 120.400 0.005 0.000 1.991 55 K HA -0.124 4.196 4.320 0.000 0.000 0.212 55 K C 2.031 178.634 176.600 0.005 0.000 1.049 55 K CA 2.048 58.336 56.287 0.003 0.000 0.932 55 K CB -0.213 32.288 32.500 0.002 0.000 0.717 55 K HN 0.465 nan 8.250 nan 0.000 0.441 56 K N 0.042 120.448 120.400 0.009 0.000 2.097 56 K HA -0.052 4.268 4.320 0.000 0.000 0.206 56 K C 1.930 178.542 176.600 0.020 0.000 1.049 56 K CA 0.963 57.258 56.287 0.013 0.000 0.933 56 K CB -0.054 32.457 32.500 0.018 0.000 0.717 56 K HN 0.068 nan 8.250 nan 0.000 0.442 57 I N 0.969 121.551 120.570 0.020 0.000 2.252 57 I HA -0.234 3.936 4.170 0.000 0.000 0.245 57 I C 2.216 178.346 176.117 0.020 0.000 1.102 57 I CA 1.373 62.687 61.300 0.023 0.000 1.385 57 I CB -0.625 37.384 38.000 0.016 0.000 1.064 57 I HN 0.206 nan 8.210 nan 0.000 0.414 58 R N 0.612 121.119 120.500 0.011 0.000 2.081 58 R HA -0.178 4.162 4.340 0.000 0.000 0.235 58 R C 2.153 178.453 176.300 0.000 0.000 1.131 58 R CA 1.411 57.514 56.100 0.005 0.000 0.960 58 R CB -0.129 30.172 30.300 0.001 0.000 0.856 58 R HN 0.466 nan 8.270 nan 0.000 0.436 59 E N 0.086 120.283 120.200 -0.005 0.000 2.077 59 E HA -0.186 4.164 4.350 0.000 0.000 0.193 59 E C 1.986 178.563 176.600 -0.038 0.000 0.989 59 E CA 1.201 57.587 56.400 -0.024 0.000 0.800 59 E CB -0.105 29.581 29.700 -0.023 0.000 0.746 59 E HN 0.354 nan 8.360 nan 0.000 0.452 60 A N 0.964 123.789 122.820 0.008 0.000 1.898 60 A HA -0.130 4.191 4.320 0.000 0.000 0.216 60 A C 2.510 180.153 177.584 0.099 0.000 1.181 60 A CA 1.076 53.154 52.037 0.067 0.000 0.620 60 A CB -0.603 18.494 19.000 0.161 0.000 0.819 60 A HN 0.108 nan 8.150 nan 0.000 0.442 61 V N -0.006 119.952 119.914 0.072 0.000 2.295 61 V HA -0.256 3.864 4.120 0.000 0.000 0.246 61 V C 2.744 178.859 176.094 0.034 0.000 1.049 61 V CA 2.040 64.383 62.300 0.072 0.000 1.024 61 V CB -0.730 31.119 31.823 0.043 0.000 0.648 61 V HN 0.527 nan 8.190 nan 0.000 0.447 62 Q N -0.301 119.494 119.800 -0.008 0.000 2.124 62 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 62 Q C 2.245 178.201 176.000 -0.073 0.000 0.977 62 Q CA 1.588 57.374 55.803 -0.029 0.000 0.850 62 Q CB -0.326 28.392 28.738 -0.033 0.000 0.901 62 Q HN 0.732 nan 8.270 nan 0.000 0.429 63 E N -0.850 119.251 120.200 -0.165 0.000 2.152 63 E HA -0.152 4.198 4.350 0.000 0.000 0.192 63 E C 0.895 177.282 176.600 -0.356 0.000 0.983 63 E CA 0.743 56.940 56.400 -0.337 0.000 0.818 63 E CB 0.229 29.573 29.700 -0.594 0.000 0.758 63 E HN 0.330 nan 8.360 nan 0.000 0.467 64 Y N 0.265 120.566 120.300 0.001 0.000 2.535 64 Y HA 0.064 4.614 4.550 0.000 0.000 0.266 64 Y C 1.981 177.886 175.900 0.009 0.000 1.088 64 Y CA 0.660 58.761 58.100 0.002 0.000 1.285 64 Y CB 0.084 38.544 38.460 -0.001 0.000 1.166 64 Y HN 0.124 nan 8.280 nan 0.000 0.525 65 E N -0.033 120.254 120.200 0.146 0.000 2.267 65 E HA -0.227 4.123 4.350 0.000 0.000 0.197 65 E C 0.488 177.138 176.600 0.082 0.000 0.998 65 E CA 1.861 58.323 56.400 0.103 0.000 0.830 65 E CB -0.253 29.489 29.700 0.069 0.000 0.751 65 E HN 0.363 nan 8.360 nan 0.000 0.491 66 D N 0.066 120.512 120.400 0.076 0.000 2.327 66 D HA -0.002 4.638 4.640 0.000 0.000 0.205 66 D C 1.675 178.016 176.300 0.068 0.000 0.989 66 D CA 0.467 54.504 54.000 0.062 0.000 0.873 66 D CB 0.339 41.167 40.800 0.046 0.000 0.955 66 D HN 0.116 nan 8.370 nan 0.000 0.515 67 E N -0.359 119.897 120.200 0.092 0.000 2.330 67 E HA 0.068 4.418 4.350 0.000 0.000 0.200 67 E C 0.027 176.674 176.600 0.078 0.000 0.922 67 E CA 0.633 57.086 56.400 0.088 0.000 0.935 67 E CB 0.666 30.432 29.700 0.109 0.000 0.917 67 E HN 0.036 nan 8.360 nan 0.000 0.491 68 K N 0.732 121.188 120.400 0.092 0.000 2.385 68 K HA 0.342 4.662 4.320 0.000 0.000 0.248 68 K C -0.541 176.087 176.600 0.046 0.000 0.955 68 K CA -0.558 55.753 56.287 0.040 0.000 0.816 68 K CB 1.646 34.124 32.500 -0.037 0.000 1.250 68 K HN -0.183 nan 8.250 nan 0.000 0.434 69 T N 1.218 115.792 114.554 0.034 0.000 2.888 69 T HA 0.156 4.506 4.350 0.000 0.000 0.301 69 T C 0.031 174.761 174.700 0.050 0.000 1.001 69 T CA -0.180 61.959 62.100 0.064 0.000 1.147 69 T CB 0.303 69.220 68.868 0.081 0.000 0.931 69 T HN 0.139 nan 8.240 nan 0.000 0.541 70 V N 3.050 123.005 119.914 0.069 0.000 2.357 70 V HA 0.650 4.770 4.120 0.000 0.000 0.284 70 V C 0.224 176.312 176.094 -0.011 0.000 1.018 70 V CA -1.026 61.291 62.300 0.028 0.000 0.841 70 V CB 1.231 33.081 31.823 0.045 0.000 0.991 70 V HN 1.044 nan 8.190 nan 0.000 0.437 71 A N 6.333 129.105 122.820 -0.081 0.000 2.288 71 A HA 0.889 5.209 4.320 0.000 0.000 0.320 71 A C -0.773 176.675 177.584 -0.227 0.000 1.217 71 A CA -0.407 51.449 52.037 -0.301 0.000 0.840 71 A CB 0.473 19.315 19.000 -0.263 0.000 1.179 71 A HN 0.734 nan 8.150 nan 0.000 0.504 72 I N 2.625 123.029 120.570 -0.277 0.000 2.362 72 I HA 0.273 4.443 4.170 0.000 0.000 0.289 72 I C -0.113 175.895 176.117 -0.182 0.000 0.994 72 I CA 0.072 61.273 61.300 -0.164 0.000 1.158 72 I CB 1.620 39.549 38.000 -0.118 0.000 1.315 72 I HN 0.688 nan 8.210 nan 0.000 0.451 73 N N 4.701 123.340 118.700 -0.102 0.000 2.284 73 N HA 0.868 5.608 4.740 0.000 0.000 0.300 73 N C -1.138 174.363 175.510 -0.014 0.000 1.047 73 N CA -0.864 52.148 53.050 -0.063 0.000 0.821 73 N CB 2.338 40.842 38.487 0.028 0.000 1.337 73 N HN 0.656 nan 8.380 nan 0.000 0.482 74 A N 1.822 124.621 122.820 -0.035 0.000 2.437 74 A HA 0.583 4.903 4.320 0.000 0.000 0.293 74 A C -1.804 175.843 177.584 0.105 0.000 1.038 74 A CA -0.417 51.633 52.037 0.023 0.000 0.708 74 A CB 0.983 19.966 19.000 -0.029 0.000 1.251 74 A HN 0.530 nan 8.150 nan 0.000 0.409 75 L N 2.278 123.601 121.223 0.166 0.000 2.372 75 L HA 0.848 5.188 4.340 0.000 0.000 0.274 75 L C 0.199 177.107 176.870 0.064 0.000 0.988 75 L CA 1.267 56.207 54.840 0.168 0.000 0.833 75 L CB 1.508 43.667 42.059 0.166 0.000 1.236 75 L HN 2.031 nan 8.230 nan 0.000 0.410 76 G N 3.209 112.030 108.800 0.036 0.000 2.484 76 G HA2 -0.094 3.866 3.960 0.000 0.000 0.685 76 G HA3 -0.094 3.866 3.960 0.000 0.000 0.685 76 G C -0.012 174.889 174.900 0.002 0.000 1.294 76 G CA 0.003 45.104 45.100 0.002 0.000 0.879 76 G HN 0.807 nan 8.290 nan 0.000 0.646 77 E N -0.190 120.004 120.200 -0.011 0.000 2.046 77 E HA -0.052 4.298 4.350 0.000 0.000 0.190 77 E C 2.553 179.149 176.600 -0.006 0.000 0.982 77 E CA 1.352 57.745 56.400 -0.012 0.000 0.800 77 E CB -0.069 29.619 29.700 -0.019 0.000 0.756 77 E HN 0.448 nan 8.360 nan 0.000 0.449 78 L N 0.919 122.139 121.223 -0.004 0.000 2.046 78 L HA -0.088 4.252 4.340 0.000 0.000 0.208 78 L C 2.329 179.202 176.870 0.005 0.000 1.077 78 L CA 2.075 56.915 54.840 0.000 0.000 0.747 78 L CB -0.669 41.391 42.059 0.001 0.000 0.896 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 A N -1.626 121.200 122.820 0.011 0.000 1.902 79 A HA -0.245 4.075 4.320 0.000 0.000 0.217 79 A C 2.348 179.935 177.584 0.006 0.000 1.181 79 A CA 1.897 53.944 52.037 0.016 0.000 0.623 79 A CB -1.407 17.613 19.000 0.034 0.000 0.818 79 A HN 0.604 nan 8.150 nan 0.000 0.443 80 C N 0.238 119.538 119.300 0.001 0.000 2.446 80 C HA -0.025 4.436 4.460 0.000 0.000 0.279 80 C C 3.196 178.180 174.990 -0.010 0.000 1.366 80 C CA 1.027 60.039 59.018 -0.011 0.000 1.763 80 C CB -1.240 26.492 27.740 -0.013 0.000 1.929 80 C HN 0.761 nan 8.230 nan 0.000 0.509 81 S N 0.986 116.682 115.700 -0.006 0.000 2.423 81 S HA -0.097 4.373 4.470 0.000 0.000 0.231 81 S C 1.660 176.257 174.600 -0.004 0.000 1.014 81 S CA 1.234 59.431 58.200 -0.005 0.000 0.965 81 S CB -0.620 62.578 63.200 -0.004 0.000 0.785 81 S HN 0.449 nan 8.310 nan 0.000 0.495 82 V N 1.675 121.588 119.914 -0.002 0.000 2.358 82 V HA -0.109 4.011 4.120 0.000 0.000 0.246 82 V C 2.562 178.654 176.094 -0.003 0.000 1.047 82 V CA 1.398 63.698 62.300 0.000 0.000 1.035 82 V CB -0.662 31.163 31.823 0.005 0.000 0.658 82 V HN 0.427 nan 8.190 nan 0.000 0.452 83 V N -0.320 119.589 119.914 -0.008 0.000 2.343 83 V HA -0.214 3.906 4.120 0.000 0.000 0.247 83 V C 2.419 178.505 176.094 -0.012 0.000 1.051 83 V CA 1.847 64.138 62.300 -0.014 0.000 1.036 83 V CB -0.387 31.420 31.823 -0.028 0.000 0.654 83 V HN 0.401 nan 8.190 nan 0.000 0.451 84 V N 0.316 120.223 119.914 -0.011 0.000 2.287 84 V HA -0.269 3.851 4.120 0.000 0.000 0.248 84 V C 2.239 178.330 176.094 -0.005 0.000 1.053 84 V CA 2.284 64.579 62.300 -0.008 0.000 1.027 84 V CB -0.728 31.090 31.823 -0.008 0.000 0.646 84 V HN 0.552 nan 8.190 nan 0.000 0.447 85 D N 0.389 120.787 120.400 -0.004 0.000 2.219 85 D HA -0.064 4.576 4.640 0.000 0.000 0.205 85 D C 2.020 178.319 176.300 -0.001 0.000 0.970 85 D CA 1.394 55.393 54.000 -0.002 0.000 0.851 85 D CB -0.234 40.565 40.800 -0.001 0.000 0.943 85 D HN 0.474 nan 8.370 nan 0.000 0.488 86 A N -0.132 122.687 122.820 -0.002 0.000 2.206 86 A HA 0.341 4.661 4.320 0.000 0.000 0.211 86 A C 1.786 179.370 177.584 -0.001 0.000 1.158 86 A CA 1.106 53.143 52.037 -0.001 0.000 0.761 86 A CB -0.307 18.693 19.000 0.000 0.000 0.801 86 A HN 0.248 nan 8.150 nan 0.000 0.473 87 G N -2.006 106.793 108.800 -0.002 0.000 2.147 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 87 G C 0.422 175.321 174.900 -0.002 0.000 1.005 87 G CA 0.455 45.554 45.100 -0.001 0.000 0.713 87 G HN 0.363 nan 8.290 nan 0.000 0.515 88 L N -0.342 120.878 121.223 -0.005 0.000 2.463 88 L HA 0.754 5.094 4.340 0.000 0.000 0.219 88 L C 1.598 178.461 176.870 -0.011 0.000 1.088 88 L CA 1.735 56.571 54.840 -0.007 0.000 0.849 88 L CB -0.057 41.994 42.059 -0.013 0.000 1.012 88 L HN 0.893 nan 8.230 nan 0.000 0.468 89 A N -1.123 121.689 122.820 -0.012 0.000 2.583 89 A HA 0.776 5.096 4.320 0.000 0.000 0.289 89 A C -0.647 176.932 177.584 -0.008 0.000 1.151 89 A CA -0.712 51.318 52.037 -0.012 0.000 0.695 89 A CB 1.254 20.240 19.000 -0.022 0.000 1.290 89 A HN 0.038 nan 8.150 nan 0.000 0.419 90 R N 0.036 120.533 120.500 -0.006 0.000 2.668 90 R HA 0.403 4.743 4.340 0.000 0.000 0.279 90 R C 0.032 176.329 176.300 -0.005 0.000 0.976 90 R CA -0.654 55.443 56.100 -0.004 0.000 0.978 90 R CB 1.347 31.646 30.300 -0.001 0.000 1.133 90 R HN 0.870 nan 8.270 nan 0.000 0.484 91 E N 0.995 121.192 120.200 -0.004 0.000 2.267 91 E HA -0.236 4.114 4.350 0.000 0.000 0.197 91 E C 0.588 177.186 176.600 -0.002 0.000 0.998 91 E CA 1.814 58.212 56.400 -0.004 0.000 0.830 91 E CB 0.059 29.757 29.700 -0.003 0.000 0.751 91 E HN 0.592 nan 8.360 nan 0.000 0.491 92 D N -0.120 120.280 120.400 0.000 0.000 2.354 92 D HA -0.122 4.518 4.640 0.000 0.000 0.209 92 D C 1.236 177.539 176.300 0.005 0.000 1.015 92 D CA 0.401 54.403 54.000 0.003 0.000 0.867 92 D CB -0.146 40.656 40.800 0.005 0.000 0.933 92 D HN 0.324 nan 8.370 nan 0.000 0.520 93 E N 0.712 120.913 120.200 0.001 0.000 2.463 93 E HA 0.055 4.405 4.350 0.000 0.000 0.193 93 E C 0.085 176.683 176.600 -0.004 0.000 1.041 93 E CA -0.452 55.949 56.400 0.002 0.000 0.879 93 E CB 0.164 29.864 29.700 0.002 0.000 0.997 93 E HN 0.156 nan 8.360 nan 0.000 0.478 94 I N 2.642 123.209 120.570 -0.006 0.000 2.471 94 I HA 0.210 4.380 4.170 0.000 0.000 0.286 94 I C 1.070 177.192 176.117 0.008 0.000 1.079 94 I CA -0.020 61.274 61.300 -0.011 0.000 1.398 94 I CB 0.506 38.500 38.000 -0.011 0.000 1.403 94 I HN 0.081 nan 8.210 nan 0.000 0.530 95 G N 5.657 114.468 108.800 0.019 0.000 2.641 95 G HA2 0.578 4.538 3.960 0.000 0.000 0.239 95 G HA3 0.578 4.538 3.960 0.000 0.000 0.239 95 G C -0.496 174.447 174.900 0.072 0.000 1.402 95 G CA -0.156 44.977 45.100 0.057 0.000 1.046 95 G HN 0.675 nan 8.290 nan 0.000 0.565 96 E N -2.280 117.977 120.200 0.096 0.000 2.408 96 E HA 0.701 5.051 4.350 0.000 0.000 0.275 96 E C -1.737 174.908 176.600 0.076 0.000 0.935 96 E CA -0.877 55.562 56.400 0.064 0.000 0.775 96 E CB 2.147 31.847 29.700 0.001 0.000 1.277 96 E HN 0.513 nan 8.360 nan 0.000 0.455 97 L N 1.644 122.869 121.223 0.003 0.000 2.565 97 L HA 0.625 4.965 4.340 0.000 0.000 0.261 97 L C 0.527 177.348 176.870 -0.082 0.000 0.932 97 L CA 0.881 55.682 54.840 -0.066 0.000 0.878 97 L CB 2.107 43.998 42.059 -0.280 0.000 1.333 97 L HN 0.955 nan 8.230 nan 0.000 0.409 98 G N 2.775 111.561 108.800 -0.024 0.000 2.187 98 G HA2 -0.012 3.948 3.960 0.000 0.000 0.261 98 G HA3 -0.012 3.948 3.960 0.000 0.000 0.261 98 G C 1.077 175.887 174.900 -0.151 0.000 1.000 98 G CA 0.953 46.038 45.100 -0.025 0.000 0.718 98 G HN 2.235 nan 8.290 nan 0.000 0.519 99 G N -3.107 105.431 108.800 -0.437 0.000 2.137 99 G HA2 0.079 4.039 3.960 0.000 0.000 0.237 99 G HA3 0.079 4.039 3.960 0.000 0.000 0.237 99 G C 0.179 174.830 174.900 -0.415 0.000 1.002 99 G CA 0.526 45.086 45.100 -0.900 0.000 0.702 99 G HN 1.650 nan 8.290 nan 0.000 0.515 100 V N 0.704 120.474 119.914 -0.241 0.000 2.789 100 V HA 0.616 4.736 4.120 0.000 0.000 0.311 100 V C -2.124 173.931 176.094 -0.065 0.000 1.073 100 V CA -1.835 60.384 62.300 -0.135 0.000 0.921 100 V CB 2.602 34.360 31.823 -0.109 0.000 1.009 100 V HN 0.060 nan 8.190 nan 0.000 0.426 101 P HA 0.152 nan 4.420 nan 0.000 0.267 101 P C -0.998 176.359 177.300 0.094 0.000 1.200 101 P CA 0.380 63.488 63.100 0.014 0.000 0.772 101 P CB 0.193 31.892 31.700 -0.003 0.000 0.855 102 H N 0.545 119.606 119.070 -0.016 0.000 3.029 102 H HA 0.537 5.093 4.556 0.000 0.000 0.358 102 H C -2.049 173.283 175.328 0.008 0.000 1.129 102 H CA -0.768 55.281 56.048 0.001 0.000 1.230 102 H CB 1.822 31.588 29.762 0.007 0.000 1.827 102 H HN 0.194 nan 8.280 nan 0.000 0.530 103 V N 4.613 124.166 119.914 -0.601 0.000 2.760 103 V HA 0.314 4.434 4.120 0.000 0.000 0.309 103 V C -1.148 174.592 176.094 -0.589 0.000 1.077 103 V CA -0.385 61.636 62.300 -0.464 0.000 0.910 103 V CB 2.159 33.864 31.823 -0.196 0.000 1.008 103 V HN 0.861 nan 8.190 nan 0.000 0.424 104 Q N 6.115 125.691 119.800 -0.373 0.000 2.350 104 Q HA 0.673 5.013 4.340 0.000 0.000 0.255 104 Q C -1.729 174.185 176.000 -0.143 0.000 0.951 104 Q CA -0.373 55.291 55.803 -0.232 0.000 0.751 104 Q CB 1.706 30.410 28.738 -0.058 0.000 1.296 104 Q HN 0.806 nan 8.270 nan 0.000 0.453 105 M N 2.709 122.151 119.600 -0.264 0.000 2.572 105 M HA 0.517 4.997 4.480 0.000 0.000 0.299 105 M C -1.635 174.370 176.300 -0.491 0.000 1.205 105 M CA -0.761 54.425 55.300 -0.189 0.000 0.876 105 M CB 2.349 34.873 32.600 -0.126 0.000 1.728 105 M HN 0.557 nan 8.290 nan 0.000 0.458 106 Y N 1.433 121.735 120.300 0.003 0.000 2.446 106 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 106 Y C -0.429 175.477 175.900 0.009 0.000 0.984 106 Y CA -0.755 57.350 58.100 0.008 0.000 1.058 106 Y CB 1.594 40.060 38.460 0.009 0.000 1.220 106 Y HN 0.456 nan 8.280 nan 0.000 0.455 107 I N 4.891 125.544 120.570 0.137 0.000 2.371 107 I HA 0.280 4.450 4.170 0.000 0.000 0.282 107 I C -0.942 175.242 176.117 0.112 0.000 1.031 107 I CA -0.264 61.096 61.300 0.100 0.000 1.180 107 I CB 0.476 38.513 38.000 0.062 0.000 1.336 107 I HN 0.363 nan 8.210 nan 0.000 0.467 108 L N 7.796 129.080 121.223 0.102 0.000 2.334 108 L HA 0.497 4.837 4.340 0.000 0.000 0.277 108 L C -1.889 175.011 176.870 0.051 0.000 1.075 108 L CA -1.719 53.166 54.840 0.074 0.000 0.804 108 L CB 0.750 42.838 42.059 0.048 0.000 1.174 108 L HN 0.357 nan 8.230 nan 0.000 0.438 109 P HA 0.277 nan 4.420 nan 0.000 0.282 109 P C -1.046 176.271 177.300 0.029 0.000 1.249 109 P CA -0.689 62.435 63.100 0.040 0.000 0.806 109 P CB 0.931 32.656 31.700 0.041 0.000 0.984 110 R N 1.474 121.991 120.500 0.028 0.000 2.490 110 R HA 0.242 4.582 4.340 0.000 0.000 0.278 110 R C 0.412 176.728 176.300 0.027 0.000 1.069 110 R CA -0.764 55.348 56.100 0.020 0.000 1.080 110 R CB 0.226 30.535 30.300 0.015 0.000 1.030 110 R HN 0.543 nan 8.270 nan 0.000 0.491 111 E N 2.929 123.142 120.200 0.021 0.000 2.565 111 E HA -0.053 4.297 4.350 0.000 0.000 0.268 111 E C -1.905 174.728 176.600 0.055 0.000 1.000 111 E CA -0.178 56.240 56.400 0.031 0.000 0.964 111 E CB 0.239 29.953 29.700 0.022 0.000 0.955 111 E HN 0.273 nan 8.360 nan 0.000 0.459 112 P HA 0.150 nan 4.420 nan 0.000 0.286 112 P C -1.153 176.259 177.300 0.187 0.000 1.261 112 P CA -0.427 62.737 63.100 0.107 0.000 0.821 112 P CB 0.506 32.252 31.700 0.076 0.000 1.013 113 F N 3.756 123.710 119.950 0.007 0.000 2.334 113 F HA 0.150 4.677 4.527 0.000 0.000 0.365 113 F C 1.121 176.924 175.800 0.005 0.000 1.124 113 F CA -1.450 56.553 58.000 0.005 0.000 1.166 113 F CB 0.014 39.017 39.000 0.005 0.000 1.355 113 F HN 0.120 nan 8.300 nan 0.000 0.532 114 L N 4.144 125.375 121.223 0.014 0.000 2.081 114 L HA -0.155 4.185 4.340 0.000 0.000 0.212 114 L C 1.460 178.149 176.870 -0.303 0.000 1.080 114 L CA 2.022 56.795 54.840 -0.111 0.000 0.754 114 L CB -0.553 41.484 42.059 -0.037 0.000 0.893 114 L HN 0.525 nan 8.230 nan 0.000 0.433 115 E N 0.179 120.008 120.200 -0.618 0.000 2.416 115 E HA 0.220 4.570 4.350 0.000 0.000 0.189 115 E C 0.822 176.881 176.600 -0.901 0.000 1.091 115 E CA 0.405 56.395 56.400 -0.683 0.000 0.889 115 E CB -0.333 29.025 29.700 -0.570 0.000 1.015 115 E HN 0.587 nan 8.360 nan 0.000 0.479 116 G N 0.000 108.299 108.800 -0.836 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 44.838 45.100 -0.437 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925