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 1dqi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 I N 1.900 122.446 120.570 -0.040 0.000 2.567 2 I HA -0.215 3.954 4.170 -0.001 0.000 0.257 2 I C 2.099 178.187 176.117 -0.049 0.000 1.184 2 I CA 2.098 63.374 61.300 -0.040 0.000 1.451 2 I CB 0.321 38.296 38.000 -0.040 0.000 1.089 2 I HN 0.899 nan 8.210 nan 0.000 0.441 3 S N 0.575 116.243 115.700 -0.053 0.000 2.442 3 S HA -0.249 4.221 4.470 -0.001 0.000 0.236 3 S C 1.772 176.335 174.600 -0.063 0.000 1.007 3 S CA 1.186 59.351 58.200 -0.058 0.000 0.965 3 S CB -0.650 62.519 63.200 -0.053 0.000 0.773 3 S HN 0.784 nan 8.310 nan 0.000 0.504 4 E N 1.396 121.563 120.200 -0.056 0.000 2.511 4 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 4 E C 1.351 177.906 176.600 -0.075 0.000 1.066 4 E CA 1.223 57.588 56.400 -0.059 0.000 0.871 4 E CB -0.520 29.154 29.700 -0.044 0.000 0.863 4 E HN 0.776 nan 8.360 nan 0.000 0.520 5 T N -1.592 112.914 114.554 -0.079 0.000 3.044 5 T HA 0.313 4.663 4.350 -0.001 0.000 0.260 5 T C 0.692 175.302 174.700 -0.150 0.000 1.019 5 T CA -0.475 61.569 62.100 -0.092 0.000 0.921 5 T CB -0.163 68.676 68.868 -0.047 0.000 1.053 5 T HN 0.049 nan 8.240 nan 0.000 0.533 6 I N 2.088 122.566 120.570 -0.153 0.000 2.359 6 I HA 0.495 4.664 4.170 -0.001 0.000 0.294 6 I C 0.196 176.141 176.117 -0.287 0.000 0.987 6 I CA -1.037 60.143 61.300 -0.200 0.000 1.225 6 I CB 1.456 39.398 38.000 -0.097 0.000 1.366 6 I HN -0.050 nan 8.210 nan 0.000 0.466 7 R N 3.772 123.950 120.500 -0.537 0.000 2.732 7 R HA 0.708 5.048 4.340 -0.001 0.000 0.278 7 R C -0.513 175.656 176.300 -0.218 0.000 0.976 7 R CA -0.570 55.174 56.100 -0.593 0.000 0.963 7 R CB 2.237 31.721 30.300 -1.361 0.000 1.150 7 R HN 0.824 nan 8.270 nan 0.000 0.478 8 S N -0.528 115.182 115.700 0.016 0.000 2.720 8 S HA 0.951 5.420 4.470 -0.001 0.000 0.287 8 S C -0.232 174.537 174.600 0.282 0.000 1.168 8 S CA -0.314 58.021 58.200 0.226 0.000 0.832 8 S CB 2.559 65.845 63.200 0.144 0.000 1.166 8 S HN 0.862 nan 8.310 nan 0.000 0.493 9 G N -0.029 108.934 108.800 0.273 0.000 2.367 9 G HA2 0.368 4.328 3.960 -0.001 0.000 0.272 9 G HA3 0.368 4.328 3.960 -0.001 0.000 0.272 9 G C -2.471 172.552 174.900 0.206 0.000 1.271 9 G CA -0.746 44.489 45.100 0.225 0.000 0.893 9 G HN 0.681 nan 8.290 nan 0.000 0.485 10 D N 1.603 122.085 120.400 0.137 0.000 2.359 10 D HA 0.254 4.893 4.640 -0.001 0.000 0.230 10 D C 1.422 177.749 176.300 0.045 0.000 1.118 10 D CA -0.565 53.469 54.000 0.056 0.000 0.844 10 D CB 0.604 41.373 40.800 -0.051 0.000 1.059 10 D HN 0.626 nan 8.370 nan 0.000 0.493 11 W N 2.925 124.245 121.300 0.033 0.000 2.465 11 W HA -0.030 4.630 4.660 -0.001 0.000 0.268 11 W C 0.876 177.387 176.519 -0.012 0.000 1.242 11 W CA 0.061 57.409 57.345 0.004 0.000 1.248 11 W CB -0.365 29.100 29.460 0.007 0.000 1.118 11 W HN 0.233 nan 8.180 nan 0.000 0.587 12 K N 0.839 120.766 120.400 -0.788 0.000 2.439 12 K HA 0.014 4.334 4.320 -0.001 0.000 0.197 12 K C 1.917 178.331 176.600 -0.310 0.000 1.041 12 K CA 1.205 57.051 56.287 -0.735 0.000 0.970 12 K CB -0.206 31.769 32.500 -0.876 0.000 0.773 12 K HN 0.297 nan 8.250 nan 0.000 0.479 13 G N -0.472 108.211 108.800 -0.194 0.000 3.146 13 G HA2 0.054 4.013 3.960 -0.001 0.000 0.238 13 G HA3 0.054 4.013 3.960 -0.001 0.000 0.238 13 G C 0.265 175.134 174.900 -0.053 0.000 1.022 13 G CA -0.192 44.845 45.100 -0.105 0.000 0.880 13 G HN 0.033 nan 8.290 nan 0.000 0.533 14 E N -0.056 120.126 120.200 -0.030 0.000 2.412 14 E HA 0.479 4.828 4.350 -0.001 0.000 0.255 14 E C -0.261 176.303 176.600 -0.061 0.000 0.933 14 E CA -0.496 55.887 56.400 -0.030 0.000 0.823 14 E CB 1.590 31.296 29.700 0.010 0.000 1.352 14 E HN 0.239 nan 8.360 nan 0.000 0.406 15 K N -1.052 119.246 120.400 -0.169 0.000 2.644 15 K HA 0.361 4.681 4.320 -0.001 0.000 0.198 15 K C 0.414 176.771 176.600 -0.405 0.000 1.113 15 K CA 0.067 56.222 56.287 -0.221 0.000 1.073 15 K CB 0.211 32.571 32.500 -0.234 0.000 0.811 15 K HN 0.287 nan 8.250 nan 0.000 0.508 16 H N -0.772 118.039 119.070 -0.432 0.000 2.926 16 H HA 0.267 4.822 4.556 -0.000 0.000 0.249 16 H C -0.310 174.667 175.328 -0.585 0.000 0.963 16 H CA -0.308 55.230 56.048 -0.850 0.000 1.158 16 H CB 1.181 29.666 29.762 -2.127 0.000 1.445 16 H HN -0.082 nan 8.280 nan 0.000 0.452 17 V N 5.570 125.395 119.914 -0.147 0.000 2.485 17 V HA 0.047 4.166 4.120 -0.001 0.000 0.287 17 V C -2.050 174.104 176.094 0.100 0.000 1.022 17 V CA -1.197 61.188 62.300 0.142 0.000 1.067 17 V CB 0.631 32.613 31.823 0.264 0.000 0.967 17 V HN 0.150 nan 8.190 nan 0.000 0.479 18 P HA 0.171 nan 4.420 nan 0.000 0.276 18 P C -0.604 176.690 177.300 -0.010 0.000 1.243 18 P CA -0.036 63.103 63.100 0.065 0.000 0.768 18 P CB 1.020 32.804 31.700 0.139 0.000 0.856 19 V N 5.965 125.793 119.914 -0.144 0.000 2.432 19 V HA 0.260 4.379 4.120 -0.001 0.000 0.275 19 V C 0.792 176.750 176.094 -0.227 0.000 1.043 19 V CA -0.402 61.683 62.300 -0.358 0.000 0.925 19 V CB 0.668 32.059 31.823 -0.721 0.000 0.985 19 V HN 0.385 nan 8.190 nan 0.000 0.466 20 I N 4.992 125.459 120.570 -0.171 0.000 2.377 20 I HA 0.545 4.714 4.170 -0.001 0.000 0.293 20 I C -0.002 176.075 176.117 -0.066 0.000 0.987 20 I CA -0.238 61.026 61.300 -0.059 0.000 1.185 20 I CB 1.342 39.355 38.000 0.023 0.000 1.341 20 I HN 0.634 nan 8.210 nan 0.000 0.455 21 E N 5.696 125.881 120.200 -0.026 0.000 2.331 21 E HA 0.535 4.885 4.350 -0.001 0.000 0.275 21 E C -1.714 174.932 176.600 0.076 0.000 0.895 21 E CA -0.815 55.555 56.400 -0.051 0.000 0.753 21 E CB 2.822 32.453 29.700 -0.115 0.000 1.216 21 E HN 0.528 nan 8.360 nan 0.000 0.434 22 Y N -0.945 119.348 120.300 -0.012 0.000 2.644 22 Y HA 0.703 5.252 4.550 -0.001 0.000 0.338 22 Y C -1.209 174.698 175.900 0.012 0.000 1.119 22 Y CA -1.177 56.927 58.100 0.007 0.000 1.060 22 Y CB 1.743 40.194 38.460 -0.015 0.000 1.294 22 Y HN 0.453 nan 8.280 nan 0.000 0.472 23 E N 1.560 121.908 120.200 0.246 0.000 2.274 23 E HA 0.385 4.735 4.350 -0.001 0.000 0.269 23 E C -1.674 175.041 176.600 0.191 0.000 0.891 23 E CA -0.969 55.516 56.400 0.140 0.000 0.784 23 E CB 1.557 31.302 29.700 0.075 0.000 1.225 23 E HN 0.741 nan 8.360 nan 0.000 0.412 24 R N 3.214 123.825 120.500 0.184 0.000 2.202 24 R HA 0.223 4.563 4.340 -0.001 0.000 0.334 24 R C -0.865 175.476 176.300 0.068 0.000 1.036 24 R CA 0.018 56.191 56.100 0.122 0.000 0.878 24 R CB 0.745 31.122 30.300 0.129 0.000 1.067 24 R HN 0.470 nan 8.270 nan 0.000 0.457 25 E N 3.523 123.751 120.200 0.047 0.000 2.437 25 E HA 0.260 4.609 4.350 -0.001 0.000 0.238 25 E C 0.173 176.785 176.600 0.021 0.000 0.969 25 E CA -0.042 56.377 56.400 0.031 0.000 0.759 25 E CB 1.572 31.288 29.700 0.026 0.000 1.283 25 E HN 0.972 nan 8.360 nan 0.000 0.416 26 G N 3.550 112.362 108.800 0.020 0.000 2.565 26 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.295 26 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.295 26 G C 0.766 175.673 174.900 0.012 0.000 1.165 26 G CA 0.575 45.684 45.100 0.014 0.000 0.977 26 G HN 0.652 nan 8.290 nan 0.000 0.546 27 E N 0.147 120.351 120.200 0.007 0.000 2.479 27 E HA 0.460 4.809 4.350 -0.001 0.000 0.193 27 E C 0.420 177.018 176.600 -0.004 0.000 1.049 27 E CA -0.227 56.175 56.400 0.003 0.000 0.870 27 E CB 0.240 29.942 29.700 0.003 0.000 0.944 27 E HN 0.271 nan 8.360 nan 0.000 0.492 28 L N 1.539 122.762 121.223 0.000 0.000 2.325 28 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 28 L C -0.656 176.214 176.870 0.001 0.000 1.023 28 L CA -1.119 53.720 54.840 -0.001 0.000 0.811 28 L CB 2.107 44.170 42.059 0.008 0.000 1.249 28 L HN -0.052 nan 8.230 nan 0.000 0.431 29 V N 3.502 123.408 119.914 -0.013 0.000 2.376 29 V HA 0.403 4.523 4.120 -0.001 0.000 0.287 29 V C -0.239 175.881 176.094 0.043 0.000 1.015 29 V CA -0.976 61.318 62.300 -0.010 0.000 0.834 29 V CB 1.526 33.267 31.823 -0.137 0.000 1.001 29 V HN 0.586 nan 8.190 nan 0.000 0.428 30 K N 3.820 124.283 120.400 0.105 0.000 2.253 30 K HA 0.633 4.952 4.320 -0.001 0.000 0.277 30 K C -0.832 175.901 176.600 0.221 0.000 1.053 30 K CA -0.301 56.079 56.287 0.155 0.000 0.892 30 K CB 1.701 34.281 32.500 0.133 0.000 1.102 30 K HN 0.486 nan 8.250 nan 0.000 0.469 31 V N 3.728 123.796 119.914 0.256 0.000 2.417 31 V HA 0.323 4.442 4.120 -0.001 0.000 0.291 31 V C -0.269 175.986 176.094 0.268 0.000 1.024 31 V CA -0.849 61.607 62.300 0.259 0.000 0.861 31 V CB 1.431 33.371 31.823 0.195 0.000 0.985 31 V HN 0.623 nan 8.190 nan 0.000 0.436 32 K N 3.832 124.295 120.400 0.104 0.000 2.274 32 K HA 0.760 5.079 4.320 -0.001 0.000 0.262 32 K C -1.680 174.865 176.600 -0.091 0.000 0.961 32 K CA -0.430 55.744 56.287 -0.187 0.000 0.833 32 K CB 1.915 34.214 32.500 -0.336 0.000 1.102 32 K HN 0.516 nan 8.250 nan 0.000 0.436 33 V N 4.898 124.779 119.914 -0.054 0.000 2.588 33 V HA 0.396 4.516 4.120 -0.001 0.000 0.304 33 V C -0.897 175.181 176.094 -0.027 0.000 1.042 33 V CA -0.733 61.583 62.300 0.026 0.000 0.877 33 V CB 1.558 33.510 31.823 0.214 0.000 0.996 33 V HN 0.922 nan 8.190 nan 0.000 0.425 34 Q N 3.054 122.812 119.800 -0.070 0.000 2.377 34 Q HA 0.810 5.149 4.340 -0.001 0.000 0.279 34 Q C -2.223 173.725 176.000 -0.086 0.000 1.049 34 Q CA -0.858 54.890 55.803 -0.093 0.000 0.825 34 Q CB 2.662 31.310 28.738 -0.150 0.000 1.401 34 Q HN 0.372 nan 8.270 nan 0.000 0.404 35 V N 1.290 121.144 119.914 -0.099 0.000 2.417 35 V HA 0.670 4.789 4.120 -0.001 0.000 0.291 35 V C 0.749 176.777 176.094 -0.109 0.000 1.024 35 V CA 0.578 62.815 62.300 -0.107 0.000 0.861 35 V CB 1.012 32.743 31.823 -0.153 0.000 0.985 35 V HN 1.137 nan 8.190 nan 0.000 0.436 36 G N 3.979 112.738 108.800 -0.067 0.000 2.167 36 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.194 36 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.194 36 G C 0.799 175.691 174.900 -0.013 0.000 1.027 36 G CA 0.172 45.247 45.100 -0.042 0.000 0.717 36 G HN 0.540 nan 8.290 nan 0.000 0.501 37 K N 0.063 120.480 120.400 0.030 0.000 1.967 37 K HA -0.050 4.270 4.320 -0.001 0.000 0.212 37 K C 2.222 178.901 176.600 0.131 0.000 1.044 37 K CA 1.954 58.280 56.287 0.064 0.000 0.942 37 K CB -0.114 32.419 32.500 0.055 0.000 0.726 37 K HN 0.461 nan 8.250 nan 0.000 0.440 38 E N 0.429 120.765 120.200 0.227 0.000 2.028 38 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 38 E C 0.186 176.810 176.600 0.040 0.000 0.984 38 E CA 0.952 57.432 56.400 0.133 0.000 0.800 38 E CB 0.190 29.942 29.700 0.086 0.000 0.758 38 E HN 0.248 nan 8.360 nan 0.000 0.448 39 I N 1.790 122.372 120.570 0.019 0.000 2.382 39 I HA 0.349 4.518 4.170 -0.001 0.000 0.285 39 I C -2.350 173.736 176.117 -0.051 0.000 1.007 39 I CA -2.670 58.611 61.300 -0.032 0.000 1.142 39 I CB 1.738 39.703 38.000 -0.058 0.000 1.289 39 I HN -0.133 nan 8.210 nan 0.000 0.453 40 P HA -0.067 nan 4.420 nan 0.000 0.263 40 P C -0.438 176.801 177.300 -0.102 0.000 1.195 40 P CA 0.366 63.425 63.100 -0.069 0.000 0.762 40 P CB 0.223 31.879 31.700 -0.073 0.000 0.799 41 H N 5.296 124.245 119.070 -0.200 0.000 2.582 41 H HA 0.238 4.794 4.556 -0.001 0.000 0.345 41 H C -2.066 173.108 175.328 -0.256 0.000 1.104 41 H CA -1.848 54.035 56.048 -0.275 0.000 1.390 41 H CB 0.427 30.001 29.762 -0.315 0.000 1.461 41 H HN 0.244 nan 8.280 nan 0.000 0.551 42 P HA 0.020 nan 4.420 nan 0.000 0.269 42 P C -0.411 176.799 177.300 -0.150 0.000 1.215 42 P CA -0.002 62.864 63.100 -0.390 0.000 0.780 42 P CB 0.477 31.878 31.700 -0.498 0.000 0.898 43 N N 1.143 119.817 118.700 -0.045 0.000 2.750 43 N HA 0.184 4.923 4.740 -0.001 0.000 0.253 43 N C -1.161 174.473 175.510 0.208 0.000 1.408 43 N CA -0.260 52.872 53.050 0.137 0.000 0.780 43 N CB 0.261 38.824 38.487 0.126 0.000 1.191 43 N HN 0.408 nan 8.380 nan 0.000 0.511 44 T N -2.447 112.256 114.554 0.248 0.000 2.927 44 T HA 0.365 4.714 4.350 -0.001 0.000 0.286 44 T C 1.224 176.167 174.700 0.404 0.000 1.040 44 T CA -0.388 61.899 62.100 0.312 0.000 1.010 44 T CB 1.009 69.987 68.868 0.184 0.000 1.177 44 T HN 0.028 nan 8.240 nan 0.000 0.546 45 T N 0.807 115.562 114.554 0.336 0.000 2.833 45 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 45 T C 1.439 176.319 174.700 0.300 0.000 1.054 45 T CA 1.755 64.035 62.100 0.299 0.000 1.135 45 T CB -0.302 68.678 68.868 0.187 0.000 0.869 45 T HN 0.737 nan 8.240 nan 0.000 0.466 46 E N -0.299 120.028 120.200 0.213 0.000 2.250 46 E HA 0.101 4.450 4.350 -0.001 0.000 0.192 46 E C 0.769 177.412 176.600 0.071 0.000 0.986 46 E CA 0.496 56.968 56.400 0.119 0.000 0.849 46 E CB 0.207 29.957 29.700 0.084 0.000 0.797 46 E HN 0.593 nan 8.360 nan 0.000 0.482 47 H N 0.383 119.439 119.070 -0.024 0.000 3.108 47 H HA 0.209 4.765 4.556 -0.001 0.000 0.329 47 H C -1.130 174.191 175.328 -0.011 0.000 0.978 47 H CA -0.793 55.179 56.048 -0.126 0.000 1.413 47 H CB 0.466 30.181 29.762 -0.079 0.000 1.670 47 H HN 0.184 nan 8.280 nan 0.000 0.512 48 H N 3.902 123.034 119.070 0.104 0.000 3.003 48 H HA 0.203 4.758 4.556 -0.001 0.000 0.327 48 H C -1.279 174.007 175.328 -0.070 0.000 1.353 48 H CA -1.054 54.973 56.048 -0.035 0.000 1.142 48 H CB 1.115 30.691 29.762 -0.310 0.000 1.864 48 H HN 0.286 nan 8.280 nan 0.000 0.529 49 I N 2.661 123.283 120.570 0.087 0.000 2.352 49 I HA 0.146 4.315 4.170 -0.001 0.000 0.290 49 I C 1.548 177.901 176.117 0.392 0.000 1.036 49 I CA -0.254 61.079 61.300 0.054 0.000 1.336 49 I CB 1.117 39.085 38.000 -0.054 0.000 1.407 49 I HN 0.577 nan 8.210 nan 0.000 0.497 50 R N 5.457 126.153 120.500 0.326 0.000 2.100 50 R HA 0.031 4.370 4.340 -0.001 0.000 0.220 50 R C -0.365 176.212 176.300 0.462 0.000 1.091 50 R CA 0.983 57.369 56.100 0.476 0.000 0.986 50 R CB 0.064 30.668 30.300 0.506 0.000 0.888 50 R HN 0.738 nan 8.270 nan 0.000 0.444 51 Y N -2.877 117.612 120.300 0.316 0.000 2.741 51 Y HA 0.602 5.151 4.550 -0.002 0.000 0.339 51 Y C -1.366 174.645 175.900 0.185 0.000 1.226 51 Y CA -1.600 56.483 58.100 -0.028 0.000 1.072 51 Y CB 0.935 39.383 38.460 -0.020 0.000 1.331 51 Y HN -0.216 nan 8.280 nan 0.000 0.453 52 I N 1.824 122.617 120.570 0.371 0.000 2.569 52 I HA 0.407 4.576 4.170 -0.001 0.000 0.290 52 I C -1.176 175.213 176.117 0.453 0.000 1.088 52 I CA -0.675 60.897 61.300 0.454 0.000 1.047 52 I CB 2.354 40.645 38.000 0.485 0.000 1.237 52 I HN 0.700 nan 8.210 nan 0.000 0.421 53 E N 5.172 125.614 120.200 0.403 0.000 2.256 53 E HA 0.598 4.947 4.350 -0.001 0.000 0.267 53 E C -1.512 175.074 176.600 -0.023 0.000 0.892 53 E CA -0.939 55.561 56.400 0.167 0.000 0.775 53 E CB 3.341 33.132 29.700 0.152 0.000 1.207 53 E HN 0.225 nan 8.360 nan 0.000 0.420 54 L N 2.723 123.673 121.223 -0.456 0.000 2.341 54 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 54 L C -1.840 174.735 176.870 -0.492 0.000 1.005 54 L CA -0.379 54.159 54.840 -0.504 0.000 0.818 54 L CB 0.738 42.109 42.059 -1.147 0.000 1.259 54 L HN 0.470 nan 8.230 nan 0.000 0.418 55 Y N 4.285 124.611 120.300 0.043 0.000 2.570 55 Y HA 0.650 5.200 4.550 -0.001 0.000 0.345 55 Y C -1.035 175.073 175.900 0.345 0.000 1.014 55 Y CA -0.550 57.653 58.100 0.172 0.000 1.063 55 Y CB 2.079 40.629 38.460 0.150 0.000 1.272 55 Y HN 0.488 nan 8.280 nan 0.000 0.477 56 F N 3.481 123.622 119.950 0.319 0.000 2.562 56 F HA 0.554 5.080 4.527 -0.001 0.000 0.319 56 F C -2.139 173.825 175.800 0.273 0.000 1.154 56 F CA -1.589 56.561 58.000 0.250 0.000 0.931 56 F CB 1.209 40.297 39.000 0.147 0.000 1.198 56 F HN 0.332 nan 8.300 nan 0.000 0.444 57 L N 9.284 130.494 121.223 -0.022 0.000 2.301 57 L HA 0.665 5.004 4.340 -0.001 0.000 0.278 57 L C -2.631 173.908 176.870 -0.552 0.000 1.022 57 L CA -2.198 52.509 54.840 -0.222 0.000 0.854 57 L CB 0.854 42.971 42.059 0.096 0.000 1.226 57 L HN 0.332 nan 8.230 nan 0.000 0.429 58 P HA 0.011 nan 4.420 nan 0.000 0.266 58 P C -0.753 176.417 177.300 -0.216 0.000 1.195 58 P CA -0.109 62.632 63.100 -0.599 0.000 0.768 58 P CB 0.426 31.909 31.700 -0.362 0.000 0.838 59 E N 2.022 122.172 120.200 -0.085 0.000 2.529 59 E HA 0.098 4.448 4.350 -0.001 0.000 0.259 59 E C 1.118 177.693 176.600 -0.042 0.000 0.966 59 E CA 0.907 57.287 56.400 -0.035 0.000 0.937 59 E CB -0.578 29.129 29.700 0.011 0.000 0.923 59 E HN 0.776 nan 8.360 nan 0.000 0.468 60 G N 3.560 112.331 108.800 -0.048 0.000 2.184 60 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 60 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 60 G C 0.010 174.865 174.900 -0.076 0.000 0.975 60 G CA 0.560 45.630 45.100 -0.050 0.000 0.642 60 G HN 0.610 nan 8.290 nan 0.000 0.536 61 E N -0.381 119.757 120.200 -0.104 0.000 2.250 61 E HA 0.434 4.784 4.350 -0.001 0.000 0.265 61 E C 0.543 177.004 176.600 -0.233 0.000 1.033 61 E CA -0.874 55.445 56.400 -0.135 0.000 0.888 61 E CB 0.535 30.169 29.700 -0.110 0.000 1.151 61 E HN 0.115 nan 8.360 nan 0.000 0.412 62 N N 0.163 118.642 118.700 -0.368 0.000 2.388 62 N HA 0.088 4.828 4.740 -0.001 0.000 0.176 62 N C -0.503 174.459 175.510 -0.914 0.000 1.062 62 N CA 0.560 53.194 53.050 -0.693 0.000 0.895 62 N CB 0.395 38.267 38.487 -1.025 0.000 1.018 62 N HN 0.270 nan 8.380 nan 0.000 0.456 63 F N 0.289 120.098 119.950 -0.235 0.000 2.467 63 F HA 0.382 4.908 4.527 -0.002 0.000 0.336 63 F C 0.386 175.874 175.800 -0.520 0.000 1.123 63 F CA -1.094 56.709 58.000 -0.328 0.000 0.964 63 F CB 1.732 40.544 39.000 -0.314 0.000 1.136 63 F HN -0.355 nan 8.300 nan 0.000 0.447 64 V N 4.645 124.431 119.914 -0.214 0.000 2.775 64 V HA 0.236 4.356 4.120 -0.001 0.000 0.299 64 V C -0.987 174.968 176.094 -0.231 0.000 1.062 64 V CA -0.290 61.882 62.300 -0.214 0.000 1.063 64 V CB 0.848 32.593 31.823 -0.130 0.000 0.994 64 V HN 0.634 nan 8.190 nan 0.000 0.483 65 Y N 3.971 124.361 120.300 0.150 0.000 2.377 65 Y HA 0.421 4.971 4.550 -0.001 0.000 0.339 65 Y C 0.258 176.273 175.900 0.191 0.000 1.011 65 Y CA -0.488 57.705 58.100 0.154 0.000 1.093 65 Y CB 1.595 40.132 38.460 0.129 0.000 1.201 65 Y HN 0.570 nan 8.280 nan 0.000 0.455 66 Q N 2.238 122.200 119.800 0.271 0.000 2.295 66 Q HA 0.229 4.568 4.340 -0.001 0.000 0.259 66 Q C -0.169 175.801 176.000 -0.050 0.000 0.976 66 Q CA -0.204 55.561 55.803 -0.063 0.000 0.923 66 Q CB 1.154 29.831 28.738 -0.101 0.000 1.185 66 Q HN 0.818 nan 8.270 nan 0.000 0.410 67 V N 3.131 122.956 119.914 -0.149 0.000 2.446 67 V HA 0.238 4.358 4.120 -0.001 0.000 0.244 67 V C 0.865 176.912 176.094 -0.077 0.000 1.039 67 V CA 1.328 63.572 62.300 -0.092 0.000 1.045 67 V CB 0.253 31.980 31.823 -0.160 0.000 0.681 67 V HN 0.896 nan 8.190 nan 0.000 0.459 68 G N -0.648 108.051 108.800 -0.170 0.000 2.506 68 G HA2 0.589 4.548 3.960 -0.001 0.000 0.292 68 G HA3 0.589 4.548 3.960 -0.001 0.000 0.292 68 G C -1.575 173.398 174.900 0.122 0.000 1.425 68 G CA -0.751 44.407 45.100 0.097 0.000 0.788 68 G HN 0.146 nan 8.290 nan 0.000 0.490 69 R N -0.332 120.298 120.500 0.215 0.000 2.564 69 R HA 0.638 4.977 4.340 -0.001 0.000 0.284 69 R C -1.886 174.455 176.300 0.068 0.000 1.031 69 R CA -0.537 55.633 56.100 0.116 0.000 0.904 69 R CB 2.267 32.531 30.300 -0.060 0.000 1.199 69 R HN 0.460 nan 8.270 nan 0.000 0.443 70 V N 3.898 123.821 119.914 0.016 0.000 2.444 70 V HA 0.352 4.471 4.120 -0.001 0.000 0.294 70 V C -0.538 175.279 176.094 -0.462 0.000 1.022 70 V CA -0.728 61.441 62.300 -0.218 0.000 0.850 70 V CB 1.696 33.353 31.823 -0.276 0.000 0.992 70 V HN 0.789 nan 8.190 nan 0.000 0.426 71 E N 4.426 124.407 120.200 -0.366 0.000 2.156 71 E HA 0.492 4.842 4.350 -0.001 0.000 0.279 71 E C -1.388 175.019 176.600 -0.323 0.000 0.965 71 E CA -0.387 55.828 56.400 -0.309 0.000 0.789 71 E CB 1.743 31.398 29.700 -0.076 0.000 1.098 71 E HN 0.578 nan 8.360 nan 0.000 0.397 72 F N 1.636 121.698 119.950 0.187 0.000 2.334 72 F HA 0.163 4.689 4.527 -0.001 0.000 0.367 72 F C 1.478 177.328 175.800 0.082 0.000 1.115 72 F CA -0.635 57.431 58.000 0.112 0.000 1.116 72 F CB 0.994 40.098 39.000 0.174 0.000 1.230 72 F HN 0.434 nan 8.300 nan 0.000 0.484 73 T N -0.820 113.765 114.554 0.051 0.000 3.069 73 T HA 0.461 4.811 4.350 -0.001 0.000 0.252 73 T C 0.502 175.023 174.700 -0.298 0.000 1.053 73 T CA -0.104 61.971 62.100 -0.043 0.000 0.964 73 T CB 0.238 69.109 68.868 0.006 0.000 1.005 73 T HN 0.466 nan 8.240 nan 0.000 0.532 74 A N 1.485 123.997 122.820 -0.514 0.000 2.288 74 A HA 0.633 4.952 4.320 -0.001 0.000 0.320 74 A C -0.250 176.825 177.584 -0.848 0.000 1.217 74 A CA -0.753 50.982 52.037 -0.502 0.000 0.840 74 A CB 0.454 19.283 19.000 -0.285 0.000 1.179 74 A HN 0.557 nan 8.150 nan 0.000 0.504 75 H N 2.130 121.062 119.070 -0.230 0.000 2.767 75 H HA 0.284 4.839 4.556 -0.001 0.000 0.235 75 H C 1.281 176.434 175.328 -0.292 0.000 1.256 75 H CA 0.305 56.242 56.048 -0.185 0.000 0.957 75 H CB 0.659 30.246 29.762 -0.292 0.000 2.117 75 H HN 1.300 nan 8.280 nan 0.000 0.602 76 G N 1.750 110.094 108.800 -0.759 0.000 2.234 76 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 76 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 76 G C 0.527 175.298 174.900 -0.216 0.000 0.987 76 G CA 0.400 45.080 45.100 -0.701 0.000 0.625 76 G HN 0.506 nan 8.290 nan 0.000 0.532 77 E N 1.046 121.178 120.200 -0.114 0.000 2.442 77 E HA 0.447 4.797 4.350 -0.001 0.000 0.262 77 E C 0.178 176.746 176.600 -0.054 0.000 1.004 77 E CA 0.798 57.177 56.400 -0.035 0.000 0.928 77 E CB 1.328 31.031 29.700 0.004 0.000 0.937 77 E HN 1.350 nan 8.360 nan 0.000 0.446 78 S N 0.334 116.021 115.700 -0.022 0.000 2.636 78 S HA 0.176 4.645 4.470 -0.001 0.000 0.268 78 S C 0.611 175.209 174.600 -0.003 0.000 1.159 78 S CA -0.301 57.886 58.200 -0.021 0.000 0.815 78 S CB 0.707 63.889 63.200 -0.029 0.000 1.130 78 S HN 0.710 nan 8.310 nan 0.000 0.471 79 V N 0.211 120.123 119.914 -0.003 0.000 3.078 79 V HA 0.121 4.240 4.120 -0.001 0.000 0.265 79 V C 1.200 177.299 176.094 0.007 0.000 1.122 79 V CA 1.579 63.881 62.300 0.004 0.000 1.141 79 V CB -1.226 30.598 31.823 0.002 0.000 0.735 79 V HN 0.732 nan 8.190 nan 0.000 0.498 80 N N 1.348 120.052 118.700 0.007 0.000 2.336 80 N HA 0.391 5.130 4.740 -0.001 0.000 0.189 80 N C 0.881 176.402 175.510 0.018 0.000 1.113 80 N CA 1.091 54.149 53.050 0.012 0.000 0.858 80 N CB 0.988 39.481 38.487 0.011 0.000 0.970 80 N HN 0.828 nan 8.380 nan 0.000 0.471 81 G N 0.817 109.629 108.800 0.019 0.000 2.408 81 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.682 81 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.682 81 G C -3.177 171.744 174.900 0.036 0.000 1.303 81 G CA -1.095 44.022 45.100 0.028 0.000 0.966 81 G HN -0.098 nan 8.290 nan 0.000 0.560 82 P HA 0.244 nan 4.420 nan 0.000 0.271 82 P C 0.263 177.615 177.300 0.086 0.000 1.216 82 P CA 0.456 63.597 63.100 0.069 0.000 0.776 82 P CB 0.066 31.814 31.700 0.080 0.000 0.881 83 N N -0.312 118.456 118.700 0.113 0.000 2.740 83 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 83 N C 0.320 175.917 175.510 0.145 0.000 1.062 83 N CA 1.257 54.422 53.050 0.192 0.000 0.704 83 N CB -2.029 36.582 38.487 0.206 0.000 0.968 83 N HN 0.660 nan 8.380 nan 0.000 0.547 84 T N -5.900 108.693 114.554 0.065 0.000 3.016 84 T HA 0.155 4.505 4.350 -0.001 0.000 0.271 84 T C 1.523 176.230 174.700 0.012 0.000 0.968 84 T CA 0.288 62.417 62.100 0.048 0.000 0.891 84 T CB 0.178 69.065 68.868 0.032 0.000 1.149 84 T HN 0.251 nan 8.240 nan 0.000 0.524 85 S N 1.780 117.448 115.700 -0.053 0.000 2.461 85 S HA 0.034 4.504 4.470 -0.001 0.000 0.228 85 S C 1.027 175.589 174.600 -0.065 0.000 1.005 85 S CA 0.984 59.132 58.200 -0.087 0.000 0.942 85 S CB -0.648 62.454 63.200 -0.164 0.000 0.776 85 S HN 0.492 nan 8.310 nan 0.000 0.514 86 D N -0.501 119.888 120.400 -0.017 0.000 2.981 86 D HA -0.143 4.496 4.640 -0.001 0.000 0.223 86 D C -1.038 175.291 176.300 0.049 0.000 1.151 86 D CA 0.811 54.888 54.000 0.129 0.000 0.827 86 D CB -1.654 39.200 40.800 0.090 0.000 1.101 86 D HN 0.367 nan 8.370 nan 0.000 0.426 87 V N 1.779 121.557 119.914 -0.226 0.000 2.447 87 V HA 0.540 4.660 4.120 -0.001 0.000 0.292 87 V C -0.548 175.278 176.094 -0.447 0.000 1.021 87 V CA -0.649 61.534 62.300 -0.195 0.000 0.850 87 V CB 1.151 32.871 31.823 -0.172 0.000 1.005 87 V HN 0.106 nan 8.190 nan 0.000 0.426 88 Y N 1.311 121.579 120.300 -0.053 0.000 2.477 88 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 88 Y C 0.491 176.340 175.900 -0.084 0.000 0.981 88 Y CA -0.872 57.182 58.100 -0.077 0.000 1.033 88 Y CB 2.440 40.885 38.460 -0.026 0.000 1.245 88 Y HN 0.454 nan 8.280 nan 0.000 0.455 89 T N 3.308 117.866 114.554 0.007 0.000 2.743 89 T HA 0.256 4.605 4.350 -0.001 0.000 0.292 89 T C -0.367 174.325 174.700 -0.014 0.000 0.972 89 T CA -0.930 61.179 62.100 0.015 0.000 0.967 89 T CB 0.488 69.379 68.868 0.039 0.000 0.926 89 T HN 0.352 nan 8.240 nan 0.000 0.459 90 E N 4.305 124.459 120.200 -0.076 0.000 2.373 90 E HA 0.150 4.500 4.350 -0.001 0.000 0.267 90 E C -2.041 174.193 176.600 -0.611 0.000 1.032 90 E CA -2.458 53.814 56.400 -0.213 0.000 0.889 90 E CB 0.764 30.383 29.700 -0.134 0.000 0.984 90 E HN 0.335 nan 8.360 nan 0.000 0.425 91 P HA 0.216 nan 4.420 nan 0.000 0.230 91 P C -0.432 176.444 177.300 -0.706 0.000 1.791 91 P CA 0.273 62.501 63.100 -1.453 0.000 1.020 91 P CB -0.430 30.830 31.700 -0.732 0.000 1.977 92 I N 1.150 121.427 120.570 -0.487 0.000 2.447 92 I HA 0.559 4.728 4.170 -0.001 0.000 0.287 92 I C -0.035 176.114 176.117 0.054 0.000 1.023 92 I CA -0.908 60.298 61.300 -0.156 0.000 1.083 92 I CB 2.209 40.131 38.000 -0.131 0.000 1.245 92 I HN 0.072 nan 8.210 nan 0.000 0.434 93 A N 6.243 129.080 122.820 0.028 0.000 2.342 93 A HA 0.780 5.099 4.320 -0.001 0.000 0.323 93 A C -1.636 175.765 177.584 -0.305 0.000 1.125 93 A CA -0.347 51.665 52.037 -0.042 0.000 0.785 93 A CB 0.799 19.865 19.000 0.109 0.000 1.221 93 A HN 0.635 nan 8.150 nan 0.000 0.463 94 Y N 0.594 120.684 120.300 -0.350 0.000 2.376 94 Y HA 0.642 5.191 4.550 -0.001 0.000 0.340 94 Y C -0.948 174.660 175.900 -0.486 0.000 0.965 94 Y CA -0.252 57.707 58.100 -0.235 0.000 1.078 94 Y CB 2.186 40.578 38.460 -0.113 0.000 1.193 94 Y HN 0.615 nan 8.280 nan 0.000 0.452 95 F N 2.129 122.196 119.950 0.195 0.000 2.547 95 F HA 0.559 5.085 4.527 -0.001 0.000 0.316 95 F C -0.853 174.992 175.800 0.076 0.000 1.121 95 F CA -1.216 56.842 58.000 0.097 0.000 0.911 95 F CB 1.590 40.617 39.000 0.045 0.000 1.179 95 F HN -0.000 nan 8.300 nan 0.000 0.443 96 V N 4.782 124.818 119.914 0.202 0.000 2.294 96 V HA 0.343 4.462 4.120 -0.001 0.000 0.272 96 V C -0.681 175.460 176.094 0.079 0.000 1.027 96 V CA -0.532 61.834 62.300 0.111 0.000 0.823 96 V CB 1.184 33.040 31.823 0.056 0.000 1.030 96 V HN 0.546 nan 8.190 nan 0.000 0.457 97 L N 5.356 126.603 121.223 0.040 0.000 2.282 97 L HA 0.550 4.889 4.340 -0.001 0.000 0.288 97 L C -0.061 176.785 176.870 -0.041 0.000 1.033 97 L CA -0.097 54.730 54.840 -0.022 0.000 0.807 97 L CB 1.186 43.179 42.059 -0.110 0.000 1.209 97 L HN 0.567 nan 8.230 nan 0.000 0.423 98 K N 3.850 124.233 120.400 -0.029 0.000 2.292 98 K HA 0.565 4.884 4.320 -0.001 0.000 0.270 98 K C -0.976 175.608 176.600 -0.025 0.000 1.062 98 K CA -0.154 56.119 56.287 -0.023 0.000 0.916 98 K CB 0.592 33.086 32.500 -0.011 0.000 1.166 98 K HN 0.801 nan 8.250 nan 0.000 0.458 99 T N 2.343 116.877 114.554 -0.032 0.000 2.893 99 T HA 0.246 4.596 4.350 -0.001 0.000 0.337 99 T C -0.544 174.156 174.700 0.000 0.000 1.587 99 T CA -0.669 61.430 62.100 -0.002 0.000 1.066 99 T CB 1.199 70.074 68.868 0.012 0.000 1.414 99 T HN 0.637 nan 8.240 nan 0.000 0.488 100 K N 1.136 121.558 120.400 0.037 0.000 2.374 100 K HA 0.277 4.597 4.320 -0.001 0.000 0.202 100 K C 0.434 177.074 176.600 0.067 0.000 1.040 100 K CA -0.170 56.138 56.287 0.036 0.000 1.085 100 K CB 0.549 33.070 32.500 0.034 0.000 0.873 100 K HN 0.345 nan 8.250 nan 0.000 0.539 101 K N 1.349 121.824 120.400 0.124 0.000 2.107 101 K HA 0.202 4.522 4.320 -0.001 0.000 0.251 101 K C -0.060 176.684 176.600 0.240 0.000 1.012 101 K CA 0.092 56.498 56.287 0.198 0.000 0.920 101 K CB 0.858 33.534 32.500 0.294 0.000 1.033 101 K HN -0.127 nan 8.250 nan 0.000 0.478 102 K N -0.323 120.219 120.400 0.237 0.000 2.306 102 K HA 0.656 4.975 4.320 -0.001 0.000 0.236 102 K C -0.115 176.663 176.600 0.297 0.000 1.013 102 K CA -0.923 55.490 56.287 0.210 0.000 0.857 102 K CB 2.036 34.599 32.500 0.105 0.000 1.214 102 K HN 0.805 nan 8.250 nan 0.000 0.449 103 G N 0.562 109.527 108.800 0.275 0.000 2.513 103 G HA2 0.091 4.050 3.960 -0.001 0.000 0.182 103 G HA3 0.091 4.050 3.960 -0.001 0.000 0.182 103 G C -1.827 173.180 174.900 0.178 0.000 1.190 103 G CA -0.652 44.571 45.100 0.205 0.000 0.987 103 G HN 0.407 nan 8.290 nan 0.000 0.479 104 K N 0.051 120.537 120.400 0.143 0.000 2.324 104 K HA 0.771 5.090 4.320 -0.001 0.000 0.253 104 K C -1.015 175.580 176.600 -0.008 0.000 0.932 104 K CA -0.616 55.640 56.287 -0.052 0.000 0.799 104 K CB 1.543 33.880 32.500 -0.272 0.000 1.154 104 K HN 0.403 nan 8.250 nan 0.000 0.425 105 L N 5.023 126.169 121.223 -0.127 0.000 2.307 105 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 105 L C -1.108 175.670 176.870 -0.153 0.000 1.023 105 L CA -0.915 53.912 54.840 -0.023 0.000 0.810 105 L CB 0.822 42.843 42.059 -0.063 0.000 1.231 105 L HN 0.631 nan 8.230 nan 0.000 0.423 106 Y N 1.550 121.948 120.300 0.163 0.000 2.429 106 Y HA 0.728 5.278 4.550 0.000 0.000 0.342 106 Y C 0.171 176.192 175.900 0.203 0.000 1.004 106 Y CA -0.918 57.280 58.100 0.163 0.000 1.075 106 Y CB 2.001 40.547 38.460 0.143 0.000 1.214 106 Y HN 0.534 nan 8.280 nan 0.000 0.455 107 A N 2.944 125.964 122.820 0.333 0.000 2.355 107 A HA 0.784 5.104 4.320 -0.001 0.000 0.317 107 A C -1.964 175.813 177.584 0.323 0.000 1.094 107 A CA -0.653 51.555 52.037 0.285 0.000 0.764 107 A CB 1.178 20.296 19.000 0.196 0.000 1.230 107 A HN 0.654 nan 8.150 nan 0.000 0.448 108 L N 2.692 124.139 121.223 0.374 0.000 2.376 108 L HA 0.727 5.067 4.340 -0.001 0.000 0.275 108 L C -0.046 177.049 176.870 0.374 0.000 0.987 108 L CA 0.165 55.224 54.840 0.365 0.000 0.828 108 L CB 1.856 44.164 42.059 0.415 0.000 1.249 108 L HN 0.812 nan 8.230 nan 0.000 0.409 109 S N 3.489 119.370 115.700 0.301 0.000 2.568 109 S HA 0.707 5.176 4.470 -0.001 0.000 0.293 109 S C -1.212 173.460 174.600 0.119 0.000 1.089 109 S CA -0.654 57.659 58.200 0.187 0.000 0.945 109 S CB 1.734 65.057 63.200 0.205 0.000 1.077 109 S HN 0.543 nan 8.310 nan 0.000 0.485 110 Y N 0.945 121.026 120.300 -0.365 0.000 2.361 110 Y HA 0.592 5.141 4.550 -0.000 0.000 0.337 110 Y C -0.531 175.303 175.900 -0.108 0.000 0.965 110 Y CA -1.323 56.609 58.100 -0.281 0.000 1.091 110 Y CB 1.295 39.372 38.460 -0.639 0.000 1.182 110 Y HN 1.143 nan 8.280 nan 0.000 0.450 111 C N 7.655 126.653 119.300 -0.504 0.000 2.350 111 C HA 0.284 4.744 4.460 -0.001 0.000 0.348 111 C C 1.418 175.902 174.990 -0.843 0.000 1.260 111 C CA -0.273 58.509 59.018 -0.392 0.000 1.966 111 C CB -0.158 27.604 27.740 0.037 0.000 2.380 111 C HN 1.039 nan 8.230 nan 0.000 0.535 112 N N 4.195 122.551 118.700 -0.573 0.000 2.364 112 N HA -0.163 4.577 4.740 -0.001 0.000 0.183 112 N C 0.989 176.292 175.510 -0.344 0.000 1.022 112 N CA 2.323 55.079 53.050 -0.490 0.000 0.883 112 N CB -0.326 37.887 38.487 -0.456 0.000 0.965 112 N HN 0.922 nan 8.380 nan 0.000 0.438 113 I N -5.070 115.288 120.570 -0.354 0.000 4.439 113 I HA 0.316 4.486 4.170 -0.001 0.000 0.331 113 I C 0.244 176.165 176.117 -0.327 0.000 1.345 113 I CA -0.369 60.714 61.300 -0.361 0.000 1.193 113 I CB -0.046 37.638 38.000 -0.527 0.000 1.221 113 I HN -0.123 nan 8.210 nan 0.000 0.429 114 H N 1.909 120.938 119.070 -0.068 0.000 2.486 114 H HA 0.532 5.087 4.556 -0.001 0.000 0.284 114 H C 1.173 176.529 175.328 0.046 0.000 1.103 114 H CA 0.162 56.216 56.048 0.010 0.000 1.089 114 H CB 0.617 30.374 29.762 -0.008 0.000 1.603 114 H HN 0.541 nan 8.280 nan 0.000 0.557 115 G N 0.958 109.783 108.800 0.043 0.000 2.645 115 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.239 115 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.239 115 G C -0.481 174.494 174.900 0.125 0.000 1.331 115 G CA -0.575 44.568 45.100 0.072 0.000 0.890 115 G HN 0.186 nan 8.290 nan 0.000 0.572 116 L N -0.784 120.474 121.223 0.058 0.000 2.357 116 L HA 0.705 5.044 4.340 -0.001 0.000 0.273 116 L C -0.176 176.553 176.870 -0.235 0.000 1.080 116 L CA -0.465 54.431 54.840 0.094 0.000 0.803 116 L CB 1.228 43.347 42.059 0.100 0.000 1.174 116 L HN 0.595 nan 8.230 nan 0.000 0.443 117 W N 1.139 122.487 121.300 0.079 0.000 2.936 117 W HA 0.536 5.196 4.660 -0.000 0.000 0.338 117 W C -0.487 176.098 176.519 0.109 0.000 1.121 117 W CA -0.430 56.962 57.345 0.078 0.000 1.209 117 W CB 1.704 31.212 29.460 0.079 0.000 1.420 117 W HN 0.448 nan 8.180 nan 0.000 0.516 118 E N 1.357 121.752 120.200 0.324 0.000 2.433 118 E HA 0.773 5.122 4.350 -0.001 0.000 0.273 118 E C -1.371 175.382 176.600 0.254 0.000 0.950 118 E CA -1.061 55.493 56.400 0.257 0.000 0.796 118 E CB 2.601 32.407 29.700 0.178 0.000 1.330 118 E HN 0.221 nan 8.360 nan 0.000 0.455 119 N N -0.377 118.458 118.700 0.226 0.000 3.127 119 N HA 0.232 4.971 4.740 -0.001 0.000 0.239 119 N C -2.120 173.485 175.510 0.159 0.000 1.407 119 N CA -0.354 52.807 53.050 0.185 0.000 0.891 119 N CB 1.994 40.576 38.487 0.159 0.000 1.447 119 N HN 0.778 nan 8.380 nan 0.000 0.507 120 E N -0.466 119.789 120.200 0.092 0.000 2.423 120 E HA 0.687 5.036 4.350 -0.001 0.000 0.280 120 E C -1.701 174.889 176.600 -0.017 0.000 1.030 120 E CA -0.873 55.518 56.400 -0.014 0.000 0.812 120 E CB 2.154 31.777 29.700 -0.127 0.000 1.313 120 E HN 0.228 nan 8.360 nan 0.000 0.456 121 V N 0.496 120.376 119.914 -0.056 0.000 3.120 121 V HA 0.418 4.537 4.120 -0.001 0.000 0.303 121 V C -1.209 174.885 176.094 -0.001 0.000 1.238 121 V CA -0.341 61.971 62.300 0.019 0.000 1.008 121 V CB 2.540 34.425 31.823 0.104 0.000 1.064 121 V HN 0.888 nan 8.190 nan 0.000 0.434 122 T N 6.064 120.649 114.554 0.051 0.000 2.794 122 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 122 T C -0.382 174.363 174.700 0.076 0.000 0.949 122 T CA 0.159 62.286 62.100 0.045 0.000 1.101 122 T CB 0.681 69.585 68.868 0.059 0.000 0.905 122 T HN 0.605 nan 8.240 nan 0.000 0.516 123 L N 5.278 126.475 121.223 -0.044 0.000 2.268 123 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 123 L C 0.166 177.003 176.870 -0.055 0.000 1.064 123 L CA 0.096 54.773 54.840 -0.272 0.000 0.824 123 L CB -0.222 41.605 42.059 -0.387 0.000 1.202 123 L HN 0.598 nan 8.230 nan 0.000 0.433 124 E N 0.000 120.244 120.200 0.073 0.000 2.725 124 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 124 E CA 0.000 56.460 56.400 0.101 0.000 0.976 124 E CB 0.000 29.783 29.700 0.138 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440