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_D 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 0.453 120.958 120.500 0.009 0.000 2.621 3 R HA 0.627 4.967 4.340 0.000 0.000 0.292 3 R C -0.609 175.700 176.300 0.016 0.000 0.969 3 R CA -0.243 55.864 56.100 0.012 0.000 0.887 3 R CB 2.157 32.466 30.300 0.014 0.000 1.180 3 R HN 0.592 nan 8.270 nan 0.000 0.450 4 V N 0.238 120.163 119.914 0.019 0.000 2.667 4 V HA 0.605 4.726 4.120 0.000 0.000 0.308 4 V C 0.028 176.142 176.094 0.033 0.000 1.048 4 V CA -1.133 61.183 62.300 0.026 0.000 0.928 4 V CB 1.831 33.668 31.823 0.023 0.000 1.004 4 V HN 0.533 nan 8.190 nan 0.000 0.444 5 L N 4.465 125.715 121.223 0.046 0.000 2.276 5 L HA 0.517 4.857 4.340 0.000 0.000 0.286 5 L C -0.482 176.423 176.870 0.058 0.000 1.061 5 L CA -0.408 54.465 54.840 0.055 0.000 0.807 5 L CB 1.327 43.430 42.059 0.074 0.000 1.177 5 L HN 0.571 nan 8.230 nan 0.000 0.429 6 L N 4.584 125.835 121.223 0.047 0.000 2.298 6 L HA 0.477 4.817 4.340 0.000 0.000 0.284 6 L C -0.626 176.270 176.870 0.043 0.000 1.013 6 L CA -0.061 54.805 54.840 0.044 0.000 0.824 6 L CB 1.185 43.265 42.059 0.035 0.000 1.221 6 L HN 0.473 nan 8.230 nan 0.000 0.418 7 N N 5.595 124.321 118.700 0.044 0.000 2.518 7 N HA 0.449 5.189 4.740 0.000 0.000 0.254 7 N C -1.366 174.167 175.510 0.039 0.000 0.979 7 N CA -0.267 52.805 53.050 0.037 0.000 0.930 7 N CB 0.745 39.247 38.487 0.026 0.000 1.152 7 N HN 0.583 nan 8.380 nan 0.000 0.505 8 I N 2.451 123.050 120.570 0.049 0.000 2.336 8 I HA 0.278 4.448 4.170 0.000 0.000 0.292 8 I C -0.483 175.687 176.117 0.088 0.000 0.991 8 I CA -0.725 60.605 61.300 0.049 0.000 1.227 8 I CB 1.051 39.078 38.000 0.045 0.000 1.366 8 I HN 0.532 nan 8.210 nan 0.000 0.466 9 H N 3.910 122.948 119.070 -0.053 0.000 2.966 9 H HA 0.585 5.141 4.556 0.000 0.000 0.347 9 H C -0.529 174.740 175.328 -0.099 0.000 1.048 9 H CA -0.463 55.546 56.048 -0.065 0.000 1.295 9 H CB 1.818 31.541 29.762 -0.065 0.000 1.744 9 H HN 0.650 nan 8.280 nan 0.000 0.513 10 G N 2.849 111.303 108.800 -0.577 0.000 2.370 10 G HA2 0.508 4.468 3.960 0.000 0.000 0.317 10 G HA3 0.508 4.468 3.960 0.000 0.000 0.317 10 G C -1.080 173.586 174.900 -0.389 0.000 1.162 10 G CA -0.551 44.297 45.100 -0.420 0.000 0.922 10 G HN 0.589 nan 8.290 nan 0.000 0.454 11 T N 1.200 115.653 114.554 -0.169 0.000 3.031 11 T HA 0.623 4.973 4.350 0.000 0.000 0.305 11 T C 0.947 175.622 174.700 -0.041 0.000 0.985 11 T CA 0.472 62.541 62.100 -0.052 0.000 1.008 11 T CB 1.248 70.162 68.868 0.076 0.000 1.005 11 T HN 1.704 nan 8.240 nan 0.000 0.444 12 G N 3.710 112.489 108.800 -0.035 0.000 2.602 12 G HA2 -0.294 3.666 3.960 0.000 0.000 0.310 12 G HA3 -0.294 3.666 3.960 0.000 0.000 0.310 12 G C 0.376 175.258 174.900 -0.030 0.000 1.183 12 G CA 0.579 45.666 45.100 -0.022 0.000 0.979 12 G HN 0.692 nan 8.290 nan 0.000 0.545 13 D N 1.632 122.020 120.400 -0.020 0.000 2.339 13 D HA 0.211 4.851 4.640 0.000 0.000 0.217 13 D C 0.682 176.964 176.300 -0.031 0.000 1.050 13 D CA 1.233 55.223 54.000 -0.017 0.000 0.856 13 D CB 0.245 41.044 40.800 -0.001 0.000 0.922 13 D HN 0.370 nan 8.370 nan 0.000 0.518 14 T N 0.566 115.089 114.554 -0.051 0.000 2.807 14 T HA 0.426 4.777 4.350 0.000 0.000 0.279 14 T C -0.044 174.570 174.700 -0.143 0.000 0.993 14 T CA -0.575 61.491 62.100 -0.057 0.000 0.970 14 T CB 2.935 71.803 68.868 -0.001 0.000 0.950 14 T HN -0.309 nan 8.240 nan 0.000 0.441 15 V N 3.552 123.352 119.914 -0.190 0.000 2.384 15 V HA 0.446 4.566 4.120 0.000 0.000 0.287 15 V C -0.206 175.816 176.094 -0.119 0.000 1.020 15 V CA -0.759 61.383 62.300 -0.264 0.000 0.850 15 V CB 1.674 33.167 31.823 -0.550 0.000 0.987 15 V HN 0.758 nan 8.190 nan 0.000 0.436 16 V N 6.380 126.255 119.914 -0.067 0.000 2.394 16 V HA 0.465 4.585 4.120 0.000 0.000 0.282 16 V C -0.503 175.580 176.094 -0.017 0.000 1.031 16 V CA -0.621 61.664 62.300 -0.024 0.000 0.881 16 V CB 1.500 33.331 31.823 0.013 0.000 0.982 16 V HN 0.540 nan 8.190 nan 0.000 0.451 17 L N 4.969 126.178 121.223 -0.023 0.000 2.295 17 L HA 0.736 5.076 4.340 0.000 0.000 0.281 17 L C 0.402 177.268 176.870 -0.007 0.000 1.018 17 L CA -0.317 54.520 54.840 -0.006 0.000 0.841 17 L CB 1.076 43.133 42.059 -0.004 0.000 1.218 17 L HN 0.774 nan 8.230 nan 0.000 0.424 18 A N 4.646 127.472 122.820 0.011 0.000 2.317 18 A HA 0.909 5.229 4.320 0.000 0.000 0.327 18 A C -0.765 176.851 177.584 0.054 0.000 1.178 18 A CA -0.389 51.664 52.037 0.027 0.000 0.817 18 A CB 0.800 19.810 19.000 0.017 0.000 1.189 18 A HN 0.571 nan 8.150 nan 0.000 0.489 19 L N 1.397 122.663 121.223 0.071 0.000 2.386 19 L HA 0.645 4.985 4.340 0.000 0.000 0.271 19 L C -0.668 176.273 176.870 0.118 0.000 0.993 19 L CA -0.333 54.552 54.840 0.074 0.000 0.819 19 L CB 2.114 44.194 42.059 0.035 0.000 1.294 19 L HN 0.793 nan 8.230 nan 0.000 0.414 20 C N 1.468 120.836 119.300 0.114 0.000 2.782 20 C HA 0.483 4.943 4.460 0.000 0.000 0.328 20 C C -0.955 174.068 174.990 0.054 0.000 1.145 20 C CA -0.885 58.197 59.018 0.107 0.000 1.358 20 C CB 1.405 29.254 27.740 0.181 0.000 1.841 20 C HN 0.824 nan 8.230 nan 0.000 0.477 21 D N 2.639 123.054 120.400 0.024 0.000 2.488 21 D HA 0.050 4.690 4.640 0.000 0.000 0.238 21 D C 1.085 177.392 176.300 0.012 0.000 1.138 21 D CA 0.531 54.538 54.000 0.012 0.000 0.873 21 D CB 0.759 41.558 40.800 -0.002 0.000 1.183 21 D HN 0.770 nan 8.370 nan 0.000 0.458 22 E N 1.250 121.460 120.200 0.016 0.000 2.085 22 E HA -0.227 4.123 4.350 0.000 0.000 0.194 22 E C 0.484 177.090 176.600 0.009 0.000 0.994 22 E CA 1.090 57.501 56.400 0.019 0.000 0.801 22 E CB 0.248 29.959 29.700 0.018 0.000 0.743 22 E HN 0.376 nan 8.360 nan 0.000 0.453 23 D N -0.106 120.295 120.400 0.001 0.000 2.363 23 D HA -0.037 4.604 4.640 0.000 0.000 0.226 23 D C 1.439 177.730 176.300 -0.015 0.000 1.020 23 D CA 0.352 54.350 54.000 -0.004 0.000 0.892 23 D CB 0.202 40.999 40.800 -0.005 0.000 0.900 23 D HN 0.302 nan 8.370 nan 0.000 0.531 24 L N 0.066 121.273 121.223 -0.026 0.000 2.558 24 L HA 0.073 4.413 4.340 0.000 0.000 0.225 24 L C 0.636 177.467 176.870 -0.065 0.000 1.128 24 L CA -0.238 54.568 54.840 -0.056 0.000 0.868 24 L CB 0.201 42.209 42.059 -0.085 0.000 1.006 24 L HN -0.013 nan 8.230 nan 0.000 0.454 25 L N 0.737 121.943 121.223 -0.029 0.000 2.410 25 L HA 0.301 4.641 4.340 0.000 0.000 0.273 25 L C 1.148 178.020 176.870 0.003 0.000 1.144 25 L CA 1.052 55.888 54.840 -0.006 0.000 0.863 25 L CB 0.542 42.622 42.059 0.035 0.000 1.140 25 L HN 0.262 nan 8.230 nan 0.000 0.463 26 G N 3.053 111.860 108.800 0.012 0.000 2.179 26 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 26 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 26 G C 0.173 175.082 174.900 0.016 0.000 0.977 26 G CA 0.069 45.185 45.100 0.026 0.000 0.641 26 G HN 0.641 nan 8.290 nan 0.000 0.533 27 V N 1.221 121.126 119.914 -0.014 0.000 2.732 27 V HA 0.387 4.507 4.120 0.000 0.000 0.297 27 V C 0.596 176.685 176.094 -0.008 0.000 1.060 27 V CA -0.335 61.955 62.300 -0.017 0.000 1.038 27 V CB 1.621 33.420 31.823 -0.040 0.000 1.003 27 V HN 0.353 nan 8.190 nan 0.000 0.481 28 E N 4.545 124.752 120.200 0.011 0.000 2.174 28 E HA 0.470 4.820 4.350 0.000 0.000 0.282 28 E C -1.137 175.445 176.600 -0.031 0.000 0.992 28 E CA -0.372 56.034 56.400 0.010 0.000 0.803 28 E CB 1.717 31.454 29.700 0.061 0.000 1.090 28 E HN 0.449 nan 8.360 nan 0.000 0.396 29 L N 3.111 124.297 121.223 -0.062 0.000 2.322 29 L HA 0.437 4.777 4.340 0.000 0.000 0.281 29 L C 0.072 176.936 176.870 -0.010 0.000 1.014 29 L CA -0.717 54.099 54.840 -0.041 0.000 0.815 29 L CB 1.430 43.453 42.059 -0.061 0.000 1.247 29 L HN 0.242 nan 8.230 nan 0.000 0.421 30 K N 3.416 123.830 120.400 0.023 0.000 2.244 30 K HA 0.531 4.851 4.320 0.000 0.000 0.260 30 K C -1.605 175.084 176.600 0.148 0.000 0.951 30 K CA -0.705 55.606 56.287 0.040 0.000 0.826 30 K CB 2.059 34.561 32.500 0.004 0.000 1.108 30 K HN 0.457 nan 8.250 nan 0.000 0.433 31 Y N -0.959 119.297 120.300 -0.072 0.000 2.358 31 Y HA 0.272 4.822 4.550 0.000 0.000 0.324 31 Y C -0.723 175.147 175.900 -0.051 0.000 1.123 31 Y CA -1.376 56.689 58.100 -0.058 0.000 1.067 31 Y CB 1.014 39.437 38.460 -0.062 0.000 1.230 31 Y HN 0.644 nan 8.280 nan 0.000 0.429 32 K N 3.923 124.267 120.400 -0.095 0.000 3.148 32 K HA -0.184 4.137 4.320 0.000 0.000 0.267 32 K C 1.017 177.497 176.600 -0.200 0.000 0.996 32 K CA 1.165 57.368 56.287 -0.141 0.000 0.737 32 K CB -1.597 30.832 32.500 -0.118 0.000 1.308 32 K HN 1.863 nan 8.250 nan 0.000 0.470 33 G N -0.394 108.313 108.800 -0.155 0.000 2.225 33 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 33 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 33 G C 0.192 174.989 174.900 -0.171 0.000 0.988 33 G CA 0.538 45.557 45.100 -0.135 0.000 0.625 33 G HN 0.397 nan 8.290 nan 0.000 0.527 34 R N 0.637 120.966 120.500 -0.285 0.000 2.490 34 R HA 0.565 4.905 4.340 0.000 0.000 0.278 34 R C -0.361 175.818 176.300 -0.203 0.000 1.069 34 R CA 0.382 56.304 56.100 -0.296 0.000 1.080 34 R CB 0.726 30.703 30.300 -0.537 0.000 1.030 34 R HN 0.137 nan 8.270 nan 0.000 0.491 35 T N 3.289 117.730 114.554 -0.189 0.000 2.786 35 T HA 0.318 4.668 4.350 0.000 0.000 0.283 35 T C -1.105 173.352 174.700 -0.405 0.000 0.992 35 T CA -0.575 61.386 62.100 -0.232 0.000 0.954 35 T CB 1.006 69.761 68.868 -0.190 0.000 0.934 35 T HN 0.173 nan 8.240 nan 0.000 0.440 36 L N 4.423 125.461 121.223 -0.308 0.000 2.296 36 L HA 0.477 4.817 4.340 0.000 0.000 0.286 36 L C -0.799 175.868 176.870 -0.339 0.000 1.023 36 L CA -0.385 54.281 54.840 -0.289 0.000 0.812 36 L CB 0.612 42.627 42.059 -0.072 0.000 1.223 36 L HN 0.697 nan 8.230 nan 0.000 0.421 37 H N 5.896 124.963 119.070 -0.005 0.000 2.641 37 H HA 0.357 4.913 4.556 0.000 0.000 0.295 37 H C -0.316 175.020 175.328 0.014 0.000 1.070 37 H CA -0.821 55.228 56.048 0.002 0.000 1.257 37 H CB 0.708 30.484 29.762 0.024 0.000 1.393 37 H HN 0.375 nan 8.280 nan 0.000 0.464 38 I N 3.498 124.060 120.570 -0.014 0.000 2.382 38 I HA -0.022 4.149 4.170 0.000 0.000 0.297 38 I C 0.642 176.806 176.117 0.078 0.000 1.172 38 I CA -0.082 61.058 61.300 -0.266 0.000 1.825 38 I CB -1.880 35.858 38.000 -0.437 0.000 1.509 38 I HN 0.489 nan 8.210 nan 0.000 0.842 39 S N 1.793 117.709 115.700 0.359 0.000 2.562 39 S HA 0.225 4.695 4.470 0.000 0.000 0.275 39 S C 1.212 176.021 174.600 0.349 0.000 1.281 39 S CA -0.550 57.835 58.200 0.309 0.000 1.045 39 S CB 1.981 65.358 63.200 0.294 0.000 0.962 39 S HN 0.543 nan 8.310 nan 0.000 0.503 40 E N 2.812 123.136 120.200 0.208 0.000 2.086 40 E HA -0.155 4.195 4.350 0.000 0.000 0.200 40 E C -0.719 175.962 176.600 0.136 0.000 1.012 40 E CA 2.149 58.642 56.400 0.156 0.000 0.812 40 E CB -0.909 28.845 29.700 0.090 0.000 0.743 40 E HN 0.703 nan 8.360 nan 0.000 0.453 41 P HA -0.167 nan 4.420 nan 0.000 0.215 41 P C 0.931 178.183 177.300 -0.079 0.000 1.153 41 P CA 1.449 64.552 63.100 0.006 0.000 0.853 41 P CB -0.168 31.528 31.700 -0.006 0.000 0.788 42 F N -2.460 117.469 119.950 -0.036 0.000 2.270 42 F HA 0.003 4.530 4.527 0.000 0.000 0.295 42 F C 2.216 177.841 175.800 -0.291 0.000 1.087 42 F CA 0.996 58.874 58.000 -0.205 0.000 1.365 42 F CB -0.569 38.231 39.000 -0.334 0.000 1.056 42 F HN -0.187 nan 8.300 nan 0.000 0.506 43 Y N -0.315 120.102 120.300 0.196 0.000 2.507 43 Y HA 0.127 4.677 4.550 0.000 0.000 0.263 43 Y C 1.620 177.564 175.900 0.073 0.000 1.093 43 Y CA -0.175 57.999 58.100 0.124 0.000 1.285 43 Y CB -0.605 37.921 38.460 0.110 0.000 1.115 43 Y HN -0.167 nan 8.280 nan 0.000 0.533 44 S N 0.453 116.262 115.700 0.181 0.000 2.536 44 S HA 0.316 4.786 4.470 0.000 0.000 0.290 44 S C 0.464 175.107 174.600 0.071 0.000 1.302 44 S CA 0.443 58.703 58.200 0.100 0.000 1.037 44 S CB 0.384 63.618 63.200 0.055 0.000 0.804 44 S HN 0.581 nan 8.310 nan 0.000 0.506 45 G N 0.844 109.678 108.800 0.057 0.000 2.320 45 G HA2 0.323 4.284 3.960 0.000 0.000 0.296 45 G HA3 0.323 4.284 3.960 0.000 0.000 0.296 45 G C -1.462 173.461 174.900 0.040 0.000 1.306 45 G CA -1.042 44.084 45.100 0.045 0.000 0.836 45 G HN 0.822 nan 8.290 nan 0.000 0.517 46 K N 0.777 121.198 120.400 0.035 0.000 2.383 46 K HA 0.370 4.690 4.320 0.000 0.000 0.286 46 K C 0.176 176.794 176.600 0.030 0.000 1.051 46 K CA 0.031 56.336 56.287 0.030 0.000 0.974 46 K CB 0.609 33.126 32.500 0.028 0.000 0.968 46 K HN 0.407 nan 8.250 nan 0.000 0.475 47 S N 6.219 121.935 115.700 0.027 0.000 2.455 47 S HA 0.267 4.737 4.470 0.000 0.000 0.278 47 S C -0.131 174.481 174.600 0.020 0.000 1.216 47 S CA -0.680 57.535 58.200 0.025 0.000 1.055 47 S CB -0.009 63.205 63.200 0.022 0.000 0.939 47 S HN 0.610 nan 8.310 nan 0.000 0.494 48 M N 2.971 122.583 119.600 0.020 0.000 2.667 48 M HA 0.635 5.116 4.480 0.000 0.000 0.286 48 M C -1.036 175.273 176.300 0.014 0.000 1.270 48 M CA -0.965 54.345 55.300 0.016 0.000 0.826 48 M CB 1.345 33.955 32.600 0.016 0.000 1.743 48 M HN 0.306 nan 8.290 nan 0.000 0.460 49 E N 1.653 121.860 120.200 0.011 0.000 2.354 49 E HA 0.190 4.540 4.350 0.000 0.000 0.269 49 E C -1.818 174.788 176.600 0.009 0.000 1.036 49 E CA -1.715 54.691 56.400 0.009 0.000 0.876 49 E CB 0.731 30.436 29.700 0.007 0.000 1.009 49 E HN 0.414 nan 8.360 nan 0.000 0.416 50 P HA -0.238 nan 4.420 nan 0.000 0.218 50 P C 0.489 177.792 177.300 0.006 0.000 1.154 50 P CA 1.408 64.512 63.100 0.007 0.000 0.872 50 P CB 0.250 31.953 31.700 0.004 0.000 0.790 51 D N -1.072 119.331 120.400 0.005 0.000 2.144 51 D HA -0.118 4.522 4.640 0.000 0.000 0.200 51 D C 2.202 178.505 176.300 0.006 0.000 0.978 51 D CA 0.836 54.838 54.000 0.004 0.000 0.833 51 D CB -0.593 40.209 40.800 0.004 0.000 0.961 51 D HN 0.138 nan 8.370 nan 0.000 0.470 52 R N 0.389 120.893 120.500 0.007 0.000 2.081 52 R HA -0.075 4.265 4.340 0.000 0.000 0.235 52 R C 2.107 178.413 176.300 0.010 0.000 1.131 52 R CA 1.270 57.375 56.100 0.008 0.000 0.960 52 R CB -0.129 30.176 30.300 0.009 0.000 0.856 52 R HN 0.115 nan 8.270 nan 0.000 0.436 53 A N 0.790 123.617 122.820 0.012 0.000 1.883 53 A HA -0.158 4.163 4.320 0.000 0.000 0.217 53 A C 2.340 179.931 177.584 0.012 0.000 1.186 53 A CA 1.834 53.879 52.037 0.014 0.000 0.624 53 A CB -0.827 18.181 19.000 0.014 0.000 0.822 53 A HN 0.497 nan 8.150 nan 0.000 0.444 54 A N -0.398 122.427 122.820 0.008 0.000 1.948 54 A HA -0.228 4.092 4.320 0.000 0.000 0.220 54 A C 2.121 179.710 177.584 0.007 0.000 1.177 54 A CA 2.270 54.310 52.037 0.006 0.000 0.636 54 A CB -0.470 18.532 19.000 0.003 0.000 0.815 54 A HN 0.588 nan 8.150 nan 0.000 0.449 55 K N -0.507 119.897 120.400 0.008 0.000 2.001 55 K HA -0.147 4.174 4.320 0.000 0.000 0.208 55 K C 1.987 178.594 176.600 0.011 0.000 1.048 55 K CA 1.459 57.751 56.287 0.008 0.000 0.932 55 K CB -0.076 32.428 32.500 0.006 0.000 0.715 55 K HN 0.201 nan 8.250 nan 0.000 0.437 56 K N 0.591 121.000 120.400 0.014 0.000 2.057 56 K HA -0.137 4.183 4.320 0.000 0.000 0.207 56 K C 2.134 178.749 176.600 0.026 0.000 1.049 56 K CA 1.091 57.389 56.287 0.020 0.000 0.931 56 K CB -0.376 32.138 32.500 0.023 0.000 0.714 56 K HN 0.155 nan 8.250 nan 0.000 0.440 57 I N 1.352 121.936 120.570 0.023 0.000 2.127 57 I HA -0.277 3.893 4.170 0.000 0.000 0.241 57 I C 2.441 178.573 176.117 0.026 0.000 1.075 57 I CA 1.440 62.755 61.300 0.024 0.000 1.334 57 I CB -0.202 37.806 38.000 0.014 0.000 1.040 57 I HN 0.109 nan 8.210 nan 0.000 0.405 58 R N -0.016 120.495 120.500 0.017 0.000 2.105 58 R HA -0.194 4.146 4.340 0.000 0.000 0.239 58 R C 2.185 178.494 176.300 0.016 0.000 1.135 58 R CA 1.581 57.690 56.100 0.015 0.000 0.967 58 R CB -0.438 29.868 30.300 0.009 0.000 0.861 58 R HN 0.494 nan 8.270 nan 0.000 0.442 59 E N 0.389 120.597 120.200 0.013 0.000 2.077 59 E HA -0.166 4.184 4.350 0.000 0.000 0.193 59 E C 2.043 178.646 176.600 0.004 0.000 0.989 59 E CA 1.225 57.626 56.400 0.002 0.000 0.800 59 E CB -0.082 29.618 29.700 -0.001 0.000 0.746 59 E HN 0.366 nan 8.360 nan 0.000 0.452 60 A N 0.780 123.628 122.820 0.046 0.000 1.898 60 A HA -0.108 4.212 4.320 0.000 0.000 0.216 60 A C 2.475 180.158 177.584 0.166 0.000 1.181 60 A CA 0.887 52.998 52.037 0.124 0.000 0.620 60 A CB -0.552 18.543 19.000 0.158 0.000 0.819 60 A HN 0.109 nan 8.150 nan 0.000 0.442 61 V N 0.033 120.008 119.914 0.101 0.000 2.332 61 V HA -0.285 3.835 4.120 0.000 0.000 0.248 61 V C 2.752 178.887 176.094 0.069 0.000 1.055 61 V CA 2.243 64.598 62.300 0.093 0.000 1.038 61 V CB -0.647 31.207 31.823 0.053 0.000 0.651 61 V HN 0.635 nan 8.190 nan 0.000 0.450 62 Q N -0.312 119.503 119.800 0.025 0.000 2.123 62 Q HA -0.220 4.121 4.340 0.000 0.000 0.199 62 Q C 2.332 178.297 176.000 -0.058 0.000 0.966 62 Q CA 1.753 57.554 55.803 -0.004 0.000 0.845 62 Q CB -0.021 28.710 28.738 -0.011 0.000 0.907 62 Q HN 0.792 nan 8.270 nan 0.000 0.439 63 E N -0.799 119.320 120.200 -0.135 0.000 2.118 63 E HA -0.197 4.153 4.350 0.000 0.000 0.195 63 E C 0.621 176.926 176.600 -0.491 0.000 0.992 63 E CA 1.192 57.376 56.400 -0.359 0.000 0.804 63 E CB 0.070 29.441 29.700 -0.548 0.000 0.741 63 E HN 0.363 nan 8.360 nan 0.000 0.458 64 Y N 0.286 120.586 120.300 0.000 0.000 2.467 64 Y HA 0.130 4.680 4.550 0.000 0.000 0.250 64 Y C 1.664 177.569 175.900 0.008 0.000 1.155 64 Y CA 0.337 58.437 58.100 -0.000 0.000 1.249 64 Y CB 0.183 38.642 38.460 -0.002 0.000 1.146 64 Y HN 0.176 nan 8.280 nan 0.000 0.524 65 E N -0.050 120.211 120.200 0.101 0.000 2.187 65 E HA -0.248 4.103 4.350 0.000 0.000 0.199 65 E C 0.276 176.922 176.600 0.077 0.000 1.004 65 E CA 1.963 58.414 56.400 0.085 0.000 0.813 65 E CB -0.163 29.576 29.700 0.065 0.000 0.736 65 E HN 0.293 nan 8.360 nan 0.000 0.468 66 D N -0.157 120.274 120.400 0.051 0.000 2.363 66 D HA 0.132 4.772 4.640 0.000 0.000 0.214 66 D C 0.755 177.073 176.300 0.032 0.000 1.093 66 D CA 0.169 54.184 54.000 0.026 0.000 0.837 66 D CB 0.649 41.430 40.800 -0.031 0.000 0.948 66 D HN 0.376 nan 8.370 nan 0.000 0.507 67 E N -0.589 119.657 120.200 0.075 0.000 2.583 67 E HA 0.102 4.453 4.350 0.000 0.000 0.204 67 E C 0.174 176.829 176.600 0.091 0.000 0.860 67 E CA 0.035 56.486 56.400 0.086 0.000 1.473 67 E CB 1.262 31.038 29.700 0.127 0.000 1.469 67 E HN -0.139 nan 8.360 nan 0.000 0.788 68 K N 0.949 121.419 120.400 0.116 0.000 2.480 68 K HA 0.395 4.716 4.320 0.000 0.000 0.258 68 K C -0.801 175.829 176.600 0.050 0.000 0.990 68 K CA -0.526 55.791 56.287 0.049 0.000 0.857 68 K CB 1.849 34.321 32.500 -0.046 0.000 1.384 68 K HN -0.159 nan 8.250 nan 0.000 0.446 69 T N 1.291 115.862 114.554 0.028 0.000 2.761 69 T HA 0.223 4.573 4.350 0.000 0.000 0.296 69 T C -0.001 174.718 174.700 0.033 0.000 0.934 69 T CA -0.394 61.739 62.100 0.054 0.000 1.091 69 T CB 0.390 69.302 68.868 0.074 0.000 0.896 69 T HN 0.126 nan 8.240 nan 0.000 0.515 70 V N 3.586 123.527 119.914 0.045 0.000 2.364 70 V HA 0.590 4.711 4.120 0.000 0.000 0.272 70 V C 0.441 176.533 176.094 -0.004 0.000 1.036 70 V CA -0.912 61.394 62.300 0.010 0.000 0.880 70 V CB 0.821 32.664 31.823 0.034 0.000 0.991 70 V HN 1.025 nan 8.190 nan 0.000 0.460 71 A N 7.065 129.861 122.820 -0.039 0.000 2.276 71 A HA 0.840 5.160 4.320 0.000 0.000 0.316 71 A C -0.535 176.955 177.584 -0.156 0.000 1.229 71 A CA -0.477 51.468 52.037 -0.153 0.000 0.851 71 A CB 0.411 19.358 19.000 -0.087 0.000 1.165 71 A HN 0.784 nan 8.150 nan 0.000 0.513 72 I N 2.323 122.760 120.570 -0.221 0.000 2.404 72 I HA 0.290 4.460 4.170 0.000 0.000 0.293 72 I C -0.655 175.353 176.117 -0.182 0.000 0.992 72 I CA -0.496 60.712 61.300 -0.152 0.000 1.149 72 I CB 1.926 39.855 38.000 -0.118 0.000 1.315 72 I HN 0.758 nan 8.210 nan 0.000 0.446 73 N N 5.326 123.959 118.700 -0.111 0.000 2.461 73 N HA 0.700 5.440 4.740 0.000 0.000 0.284 73 N C -1.118 174.361 175.510 -0.052 0.000 1.049 73 N CA -0.599 52.396 53.050 -0.092 0.000 0.889 73 N CB 2.306 40.805 38.487 0.021 0.000 1.365 73 N HN 0.644 nan 8.380 nan 0.000 0.499 74 A N 1.989 124.725 122.820 -0.139 0.000 2.343 74 A HA 0.716 5.036 4.320 0.000 0.000 0.316 74 A C -1.337 176.239 177.584 -0.014 0.000 1.104 74 A CA -0.553 51.451 52.037 -0.055 0.000 0.768 74 A CB 0.893 19.848 19.000 -0.075 0.000 1.213 74 A HN 0.592 nan 8.150 nan 0.000 0.456 75 L N 2.364 123.643 121.223 0.093 0.000 2.372 75 L HA 0.818 5.158 4.340 0.000 0.000 0.274 75 L C 0.037 176.931 176.870 0.040 0.000 0.988 75 L CA 1.232 56.144 54.840 0.120 0.000 0.833 75 L CB 1.547 43.704 42.059 0.163 0.000 1.236 75 L HN 1.871 nan 8.230 nan 0.000 0.410 76 G N 3.183 111.995 108.800 0.020 0.000 2.428 76 G HA2 -0.089 3.871 3.960 0.000 0.000 0.681 76 G HA3 -0.089 3.871 3.960 0.000 0.000 0.681 76 G C -0.038 174.861 174.900 -0.002 0.000 1.340 76 G CA -0.036 45.063 45.100 -0.001 0.000 0.915 76 G HN 0.876 nan 8.290 nan 0.000 0.645 77 E N -0.132 120.064 120.200 -0.007 0.000 2.077 77 E HA -0.124 4.226 4.350 0.000 0.000 0.193 77 E C 2.513 179.110 176.600 -0.006 0.000 0.989 77 E CA 1.724 58.120 56.400 -0.007 0.000 0.800 77 E CB -0.057 29.639 29.700 -0.008 0.000 0.746 77 E HN 0.498 nan 8.360 nan 0.000 0.452 78 L N 0.504 121.725 121.223 -0.003 0.000 2.072 78 L HA -0.002 4.338 4.340 0.000 0.000 0.205 78 L C 2.285 179.155 176.870 0.000 0.000 1.079 78 L CA 1.900 56.740 54.840 -0.001 0.000 0.752 78 L CB -0.615 41.445 42.059 0.002 0.000 0.906 78 L HN 0.218 nan 8.230 nan 0.000 0.436 79 A N -1.382 121.440 122.820 0.003 0.000 1.908 79 A HA -0.271 4.049 4.320 0.000 0.000 0.218 79 A C 2.365 179.943 177.584 -0.010 0.000 1.181 79 A CA 2.039 54.078 52.037 0.004 0.000 0.627 79 A CB -1.480 17.529 19.000 0.016 0.000 0.818 79 A HN 0.615 nan 8.150 nan 0.000 0.445 80 C N -0.446 118.845 119.300 -0.016 0.000 2.457 80 C HA -0.018 4.442 4.460 0.000 0.000 0.278 80 C C 3.201 178.178 174.990 -0.021 0.000 1.309 80 C CA 1.062 60.064 59.018 -0.028 0.000 1.735 80 C CB -1.176 26.546 27.740 -0.030 0.000 1.992 80 C HN 0.665 nan 8.230 nan 0.000 0.493 81 S N 1.244 116.936 115.700 -0.013 0.000 2.382 81 S HA -0.140 4.330 4.470 0.000 0.000 0.228 81 S C 1.832 176.427 174.600 -0.009 0.000 1.027 81 S CA 1.433 59.627 58.200 -0.010 0.000 0.991 81 S CB -0.471 62.725 63.200 -0.006 0.000 0.823 81 S HN 0.511 nan 8.310 nan 0.000 0.469 82 V N 1.759 121.668 119.914 -0.007 0.000 2.295 82 V HA -0.158 3.962 4.120 0.000 0.000 0.246 82 V C 2.405 178.494 176.094 -0.009 0.000 1.049 82 V CA 1.481 63.778 62.300 -0.005 0.000 1.024 82 V CB -0.883 30.939 31.823 -0.001 0.000 0.648 82 V HN 0.367 nan 8.190 nan 0.000 0.447 83 V N -0.225 119.678 119.914 -0.017 0.000 2.332 83 V HA -0.246 3.874 4.120 0.000 0.000 0.248 83 V C 2.422 178.505 176.094 -0.019 0.000 1.055 83 V CA 2.031 64.317 62.300 -0.023 0.000 1.038 83 V CB -0.535 31.263 31.823 -0.041 0.000 0.651 83 V HN 0.409 nan 8.190 nan 0.000 0.450 84 V N 0.120 120.023 119.914 -0.018 0.000 2.261 84 V HA -0.265 3.855 4.120 0.000 0.000 0.246 84 V C 2.285 178.374 176.094 -0.009 0.000 1.047 84 V CA 2.270 64.562 62.300 -0.013 0.000 1.015 84 V CB -0.755 31.061 31.823 -0.012 0.000 0.642 84 V HN 0.530 nan 8.190 nan 0.000 0.446 85 D N 0.501 120.897 120.400 -0.007 0.000 2.221 85 D HA -0.111 4.529 4.640 0.000 0.000 0.204 85 D C 1.901 178.200 176.300 -0.003 0.000 0.982 85 D CA 1.545 55.542 54.000 -0.004 0.000 0.857 85 D CB -0.229 40.569 40.800 -0.003 0.000 0.934 85 D HN 0.482 nan 8.370 nan 0.000 0.475 86 A N -0.425 122.393 122.820 -0.004 0.000 2.259 86 A HA 0.407 4.727 4.320 0.000 0.000 0.208 86 A C 1.742 179.325 177.584 -0.001 0.000 1.201 86 A CA 0.890 52.926 52.037 -0.001 0.000 0.824 86 A CB -0.366 18.633 19.000 -0.001 0.000 0.838 86 A HN 0.219 nan 8.150 nan 0.000 0.485 87 G N -1.037 107.761 108.800 -0.003 0.000 2.168 87 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 87 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 87 G C 0.705 175.603 174.900 -0.003 0.000 0.997 87 G CA 0.689 45.788 45.100 -0.003 0.000 0.708 87 G HN 0.489 nan 8.290 nan 0.000 0.520 88 L N -0.762 120.457 121.223 -0.007 0.000 2.375 88 L HA 0.568 4.909 4.340 0.000 0.000 0.215 88 L C 1.502 178.364 176.870 -0.013 0.000 1.108 88 L CA 1.106 55.941 54.840 -0.009 0.000 0.830 88 L CB 0.007 42.057 42.059 -0.015 0.000 0.959 88 L HN 0.610 nan 8.230 nan 0.000 0.457 89 A N -0.529 122.282 122.820 -0.015 0.000 2.594 89 A HA 0.656 4.976 4.320 0.000 0.000 0.291 89 A C -0.854 176.723 177.584 -0.012 0.000 1.105 89 A CA -0.704 51.323 52.037 -0.016 0.000 0.694 89 A CB 1.186 20.171 19.000 -0.026 0.000 1.291 89 A HN -0.004 nan 8.150 nan 0.000 0.410 90 R N 0.269 120.763 120.500 -0.009 0.000 2.459 90 R HA 0.259 4.599 4.340 0.000 0.000 0.281 90 R C 0.986 177.280 176.300 -0.010 0.000 1.050 90 R CA 0.094 56.189 56.100 -0.008 0.000 1.055 90 R CB 0.994 31.292 30.300 -0.004 0.000 1.045 90 R HN 0.986 nan 8.270 nan 0.000 0.495 91 E N 1.979 122.174 120.200 -0.009 0.000 2.147 91 E HA -0.288 4.062 4.350 0.000 0.000 0.199 91 E C 0.831 177.426 176.600 -0.008 0.000 1.005 91 E CA 2.450 58.844 56.400 -0.009 0.000 0.810 91 E CB -0.098 29.598 29.700 -0.007 0.000 0.736 91 E HN 0.779 nan 8.360 nan 0.000 0.460 92 D N -0.766 119.631 120.400 -0.006 0.000 2.371 92 D HA -0.113 4.527 4.640 0.000 0.000 0.221 92 D C 1.350 177.648 176.300 -0.003 0.000 0.986 92 D CA 0.754 54.752 54.000 -0.004 0.000 0.899 92 D CB -0.008 40.791 40.800 -0.001 0.000 0.902 92 D HN 0.423 nan 8.370 nan 0.000 0.530 93 E N -0.211 119.985 120.200 -0.006 0.000 2.474 93 E HA 0.071 4.421 4.350 0.000 0.000 0.194 93 E C 0.148 176.741 176.600 -0.012 0.000 1.041 93 E CA -0.308 56.089 56.400 -0.006 0.000 0.874 93 E CB 0.509 30.205 29.700 -0.007 0.000 0.914 93 E HN 0.367 nan 8.360 nan 0.000 0.498 94 I N 1.557 122.117 120.570 -0.016 0.000 2.556 94 I HA 0.076 4.246 4.170 0.000 0.000 0.284 94 I C 1.143 177.254 176.117 -0.009 0.000 1.114 94 I CA 0.380 61.666 61.300 -0.023 0.000 1.418 94 I CB 0.451 38.436 38.000 -0.024 0.000 1.394 94 I HN -0.048 nan 8.210 nan 0.000 0.552 95 G N 5.090 113.890 108.800 -0.001 0.000 2.782 95 G HA2 0.507 4.467 3.960 0.000 0.000 0.201 95 G HA3 0.507 4.467 3.960 0.000 0.000 0.201 95 G C -0.867 174.045 174.900 0.020 0.000 1.374 95 G CA -0.120 44.992 45.100 0.018 0.000 1.039 95 G HN 0.571 nan 8.290 nan 0.000 0.576 96 E N -2.077 118.129 120.200 0.010 0.000 2.372 96 E HA 0.559 4.910 4.350 0.000 0.000 0.279 96 E C -2.054 174.456 176.600 -0.149 0.000 0.946 96 E CA -0.607 55.770 56.400 -0.038 0.000 0.769 96 E CB 2.199 31.867 29.700 -0.053 0.000 1.230 96 E HN 0.231 nan 8.360 nan 0.000 0.442 97 L N 3.455 124.541 121.223 -0.228 0.000 2.457 97 L HA 0.569 4.909 4.340 0.000 0.000 0.266 97 L C 0.182 176.801 176.870 -0.418 0.000 0.979 97 L CA 0.631 55.159 54.840 -0.521 0.000 0.857 97 L CB 1.505 43.222 42.059 -0.571 0.000 1.213 97 L HN 0.746 nan 8.230 nan 0.000 0.418 98 G N 3.055 111.589 108.800 -0.444 0.000 2.338 98 G HA2 0.017 3.978 3.960 0.000 0.000 0.296 98 G HA3 0.017 3.978 3.960 0.000 0.000 0.296 98 G C 0.999 175.847 174.900 -0.087 0.000 1.040 98 G CA 0.701 45.711 45.100 -0.150 0.000 1.004 98 G HN 1.854 nan 8.290 nan 0.000 0.509 99 G N -3.315 105.434 108.800 -0.085 0.000 2.159 99 G HA2 -0.001 3.959 3.960 0.000 0.000 0.256 99 G HA3 -0.001 3.959 3.960 0.000 0.000 0.256 99 G C 0.324 175.194 174.900 -0.051 0.000 0.977 99 G CA 0.571 45.641 45.100 -0.050 0.000 0.652 99 G HN 1.696 nan 8.290 nan 0.000 0.531 100 V N 1.471 121.342 119.914 -0.070 0.000 2.495 100 V HA 0.541 4.661 4.120 0.000 0.000 0.298 100 V C -2.021 174.055 176.094 -0.031 0.000 1.031 100 V CA -1.904 60.365 62.300 -0.051 0.000 0.871 100 V CB 2.226 34.011 31.823 -0.063 0.000 0.988 100 V HN 0.048 nan 8.190 nan 0.000 0.432 101 P HA 0.118 nan 4.420 nan 0.000 0.265 101 P C -0.797 176.539 177.300 0.060 0.000 1.193 101 P CA 0.437 63.542 63.100 0.009 0.000 0.765 101 P CB 0.196 31.894 31.700 -0.003 0.000 0.823 102 H N 1.326 120.361 119.070 -0.058 0.000 2.894 102 H HA 0.610 5.166 4.556 0.000 0.000 0.367 102 H C -1.867 173.439 175.328 -0.037 0.000 1.144 102 H CA -0.893 55.125 56.048 -0.050 0.000 1.180 102 H CB 2.078 31.794 29.762 -0.078 0.000 1.758 102 H HN 0.207 nan 8.280 nan 0.000 0.541 103 V N 4.881 124.412 119.914 -0.638 0.000 2.733 103 V HA 0.325 4.445 4.120 0.000 0.000 0.306 103 V C -1.407 174.359 176.094 -0.546 0.000 1.084 103 V CA -0.406 61.627 62.300 -0.444 0.000 0.905 103 V CB 2.162 33.862 31.823 -0.205 0.000 1.010 103 V HN 0.805 nan 8.190 nan 0.000 0.424 104 Q N 6.474 126.083 119.800 -0.319 0.000 2.340 104 Q HA 0.705 5.045 4.340 0.000 0.000 0.268 104 Q C -1.316 174.548 176.000 -0.227 0.000 1.031 104 Q CA -0.578 55.078 55.803 -0.246 0.000 0.804 104 Q CB 2.630 31.314 28.738 -0.089 0.000 1.286 104 Q HN 0.738 nan 8.270 nan 0.000 0.448 105 M N 2.087 121.471 119.600 -0.360 0.000 2.446 105 M HA 0.471 4.951 4.480 0.000 0.000 0.294 105 M C -1.552 174.411 176.300 -0.561 0.000 1.158 105 M CA -0.851 54.275 55.300 -0.290 0.000 0.899 105 M CB 2.016 34.523 32.600 -0.154 0.000 1.687 105 M HN 0.486 nan 8.290 nan 0.000 0.455 106 Y N 2.652 122.956 120.300 0.007 0.000 2.328 106 Y HA 0.576 5.126 4.550 0.001 0.000 0.333 106 Y C -0.320 175.588 175.900 0.013 0.000 0.958 106 Y CA -0.623 57.484 58.100 0.011 0.000 1.167 106 Y CB 1.161 39.628 38.460 0.013 0.000 1.151 106 Y HN 0.505 nan 8.280 nan 0.000 0.470 107 I N 5.644 126.280 120.570 0.109 0.000 2.371 107 I HA 0.229 4.400 4.170 0.000 0.000 0.282 107 I C -0.747 175.426 176.117 0.092 0.000 1.031 107 I CA -0.521 60.828 61.300 0.082 0.000 1.180 107 I CB 0.619 38.649 38.000 0.050 0.000 1.336 107 I HN 0.410 nan 8.210 nan 0.000 0.467 108 L N 8.321 129.599 121.223 0.091 0.000 2.439 108 L HA 0.432 4.772 4.340 0.000 0.000 0.261 108 L C -1.954 174.959 176.870 0.071 0.000 1.153 108 L CA -1.169 53.718 54.840 0.079 0.000 0.808 108 L CB -0.018 42.080 42.059 0.066 0.000 1.126 108 L HN 0.319 nan 8.230 nan 0.000 0.460 109 P HA 0.132 nan 4.420 nan 0.000 0.269 109 P C -0.997 176.346 177.300 0.071 0.000 1.215 109 P CA -0.306 62.835 63.100 0.069 0.000 0.780 109 P CB 0.371 32.105 31.700 0.058 0.000 0.898 110 R N 1.800 122.352 120.500 0.087 0.000 2.537 110 R HA 0.103 4.443 4.340 0.000 0.000 0.280 110 R C 0.491 176.857 176.300 0.110 0.000 1.058 110 R CA -0.304 55.864 56.100 0.114 0.000 1.057 110 R CB 0.135 30.541 30.300 0.176 0.000 0.973 110 R HN 0.484 nan 8.270 nan 0.000 0.438 111 E N 3.396 123.663 120.200 0.112 0.000 2.481 111 E HA -0.027 4.324 4.350 0.000 0.000 0.263 111 E C -1.943 174.748 176.600 0.151 0.000 0.992 111 E CA -0.856 55.608 56.400 0.107 0.000 0.938 111 E CB 0.014 29.772 29.700 0.098 0.000 0.933 111 E HN 0.329 nan 8.360 nan 0.000 0.453 112 P HA 0.154 nan 4.420 nan 0.000 0.271 112 P C -0.704 176.656 177.300 0.101 0.000 1.218 112 P CA 0.108 63.206 63.100 -0.003 0.000 0.780 112 P CB 0.259 31.940 31.700 -0.032 0.000 0.901 113 F N -0.440 119.513 119.950 0.005 0.000 2.686 113 F HA 0.664 5.191 4.527 0.000 0.000 0.311 113 F C -1.910 173.891 175.800 0.002 0.000 1.128 113 F CA -1.406 56.596 58.000 0.003 0.000 0.946 113 F CB 0.909 39.911 39.000 0.003 0.000 1.336 113 F HN -0.015 nan 8.300 nan 0.000 0.457 114 L N 1.428 122.788 121.223 0.228 0.000 2.330 114 L HA 0.615 4.955 4.340 0.000 0.000 0.271 114 L C -0.812 176.193 176.870 0.224 0.000 1.013 114 L CA -0.840 54.071 54.840 0.119 0.000 0.816 114 L CB 2.031 44.130 42.059 0.066 0.000 1.287 114 L HN 0.696 nan 8.230 nan 0.000 0.435 115 E N 0.661 120.943 120.200 0.137 0.000 2.176 115 E HA 0.581 4.931 4.350 0.000 0.000 0.267 115 E C -0.441 176.198 176.600 0.064 0.000 0.893 115 E CA -0.498 55.976 56.400 0.123 0.000 0.761 115 E CB 2.393 32.169 29.700 0.127 0.000 1.133 115 E HN 0.755 nan 8.360 nan 0.000 0.409 116 G N 0.000 108.831 108.800 0.052 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 45.120 45.100 0.033 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925