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 1zes_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEDEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NEPWPDLILL DATA SEQUENCE DWMLPGGSGI QFIKHLKRES MTRDIPVVML TARGEEEDRV RGLETGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMRR I 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.444 176.300 0.240 0.000 0.893 3 R CA 0.000 56.226 56.100 0.210 0.000 0.921 3 R CB 0.000 30.505 30.300 0.341 0.000 0.687 4 R N 1.520 122.107 120.500 0.146 0.000 2.349 4 R HA 0.889 5.233 4.340 0.007 0.000 0.299 4 R C -0.003 176.331 176.300 0.057 0.000 1.027 4 R CA -0.063 56.099 56.100 0.103 0.000 0.958 4 R CB 0.498 30.845 30.300 0.078 0.000 1.047 4 R HN 0.757 nan 8.270 nan 0.000 0.468 5 I N 2.766 123.346 120.570 0.016 0.000 2.418 5 I HA 0.256 4.430 4.170 0.007 0.000 0.287 5 I C -0.689 175.404 176.117 -0.039 0.000 1.008 5 I CA -1.133 60.129 61.300 -0.064 0.000 1.104 5 I CB 2.081 39.956 38.000 -0.209 0.000 1.264 5 I HN 0.544 nan 8.210 nan 0.000 0.438 6 L N 8.787 129.992 121.223 -0.029 0.000 2.325 6 L HA 0.303 4.647 4.340 0.007 0.000 0.284 6 L C -0.435 176.391 176.870 -0.073 0.000 1.089 6 L CA 0.110 54.930 54.840 -0.033 0.000 0.836 6 L CB 0.831 42.892 42.059 0.003 0.000 1.184 6 L HN 0.306 nan 8.230 nan 0.000 0.444 7 V N 6.725 126.594 119.914 -0.076 0.000 2.334 7 V HA 0.277 4.401 4.120 0.007 0.000 0.267 7 V C -0.123 175.906 176.094 -0.110 0.000 1.040 7 V CA -0.525 61.720 62.300 -0.090 0.000 0.866 7 V CB 1.257 33.043 31.823 -0.063 0.000 1.019 7 V HN 0.491 nan 8.190 nan 0.000 0.468 8 V N 4.861 124.686 119.914 -0.148 0.000 2.328 8 V HA 0.680 4.804 4.120 0.007 0.000 0.278 8 V C -0.256 175.760 176.094 -0.130 0.000 1.021 8 V CA -0.356 61.831 62.300 -0.190 0.000 0.838 8 V CB 1.195 32.809 31.823 -0.348 0.000 0.999 8 V HN 0.973 nan 8.190 nan 0.000 0.447 9 E N 3.506 123.653 120.200 -0.088 0.000 2.397 9 E HA 0.250 4.604 4.350 0.007 0.000 0.293 9 E C -0.120 176.465 176.600 -0.025 0.000 0.930 9 E CA -0.421 55.953 56.400 -0.043 0.000 0.793 9 E CB 1.610 31.293 29.700 -0.027 0.000 1.259 9 E HN 0.564 nan 8.360 nan 0.000 0.406 10 D N 3.130 123.526 120.400 -0.007 0.000 2.333 10 D HA -0.031 4.614 4.640 0.007 0.000 0.208 10 D C -0.412 175.892 176.300 0.008 0.000 0.984 10 D CA 0.145 54.145 54.000 0.000 0.000 0.873 10 D CB 0.263 41.070 40.800 0.011 0.000 0.935 10 D HN 0.502 nan 8.370 nan 0.000 0.521 11 E N 0.649 120.858 120.200 0.014 0.000 1.996 11 E HA 0.376 4.730 4.350 0.007 0.000 0.280 11 E C 0.662 177.272 176.600 0.017 0.000 1.092 11 E CA -0.334 56.076 56.400 0.017 0.000 0.862 11 E CB 1.525 31.240 29.700 0.024 0.000 1.066 11 E HN 0.188 nan 8.360 nan 0.000 0.396 12 A N 6.225 129.052 122.820 0.011 0.000 1.883 12 A HA -0.128 4.196 4.320 0.007 0.000 0.217 12 A C -0.448 177.145 177.584 0.016 0.000 1.186 12 A CA 1.238 53.281 52.037 0.011 0.000 0.624 12 A CB -1.064 17.940 19.000 0.006 0.000 0.822 12 A HN 0.455 nan 8.150 nan 0.000 0.444 13 P HA -0.124 nan 4.420 nan 0.000 0.217 13 P C 1.324 178.643 177.300 0.032 0.000 1.150 13 P CA 0.773 63.882 63.100 0.015 0.000 0.832 13 P CB -0.081 31.623 31.700 0.006 0.000 0.787 14 I N -0.448 120.147 120.570 0.042 0.000 2.179 14 I HA -0.189 3.986 4.170 0.007 0.000 0.242 14 I C 2.541 178.709 176.117 0.086 0.000 1.088 14 I CA 1.477 62.822 61.300 0.075 0.000 1.357 14 I CB -1.365 36.684 38.000 0.082 0.000 1.051 14 I HN 0.001 nan 8.210 nan 0.000 0.409 15 R N 1.175 121.707 120.500 0.054 0.000 2.096 15 R HA -0.227 4.117 4.340 0.007 0.000 0.240 15 R C 2.173 178.508 176.300 0.058 0.000 1.139 15 R CA 2.008 58.132 56.100 0.041 0.000 0.952 15 R CB -0.080 30.229 30.300 0.014 0.000 0.854 15 R HN 0.410 nan 8.270 nan 0.000 0.436 16 E N 0.026 120.260 120.200 0.057 0.000 2.072 16 E HA -0.223 4.131 4.350 0.007 0.000 0.191 16 E C 2.012 178.682 176.600 0.116 0.000 0.985 16 E CA 1.518 57.960 56.400 0.069 0.000 0.801 16 E CB -0.130 29.595 29.700 0.041 0.000 0.750 16 E HN 0.381 nan 8.360 nan 0.000 0.452 17 M N 0.589 120.257 119.600 0.114 0.000 2.086 17 M HA -0.185 4.299 4.480 0.007 0.000 0.261 17 M C 2.166 178.611 176.300 0.242 0.000 1.067 17 M CA 1.419 56.819 55.300 0.167 0.000 1.116 17 M CB 0.012 32.689 32.600 0.127 0.000 1.348 17 M HN 0.025 nan 8.290 nan 0.000 0.407 18 V N 0.159 120.192 119.914 0.199 0.000 2.287 18 V HA -0.353 3.771 4.120 0.007 0.000 0.248 18 V C 2.443 178.611 176.094 0.122 0.000 1.053 18 V CA 2.020 64.421 62.300 0.167 0.000 1.027 18 V CB -0.951 30.920 31.823 0.081 0.000 0.646 18 V HN 0.697 nan 8.190 nan 0.000 0.447 19 C N -0.647 118.722 119.300 0.114 0.000 2.425 19 C HA -0.165 4.299 4.460 0.007 0.000 0.277 19 C C 2.536 177.613 174.990 0.145 0.000 1.280 19 C CA 1.117 60.196 59.018 0.102 0.000 1.744 19 C CB -1.262 26.531 27.740 0.088 0.000 1.989 19 C HN 0.678 nan 8.230 nan 0.000 0.491 20 F N 1.781 121.764 119.950 0.056 0.000 2.075 20 F HA -0.154 4.375 4.527 0.004 0.000 0.297 20 F C 2.258 178.103 175.800 0.075 0.000 1.113 20 F CA 1.925 59.960 58.000 0.057 0.000 1.218 20 F CB -0.714 38.314 39.000 0.047 0.000 0.984 20 F HN 0.032 nan 8.300 nan 0.000 0.472 21 V N 1.357 121.281 119.914 0.016 0.000 2.250 21 V HA -0.367 3.757 4.120 0.007 0.000 0.250 21 V C 2.556 178.621 176.094 -0.048 0.000 1.060 21 V CA 2.329 64.593 62.300 -0.060 0.000 1.030 21 V CB -0.967 30.937 31.823 0.135 0.000 0.643 21 V HN 0.437 nan 8.190 nan 0.000 0.445 22 L N -0.512 120.738 121.223 0.045 0.000 2.017 22 L HA -0.213 4.131 4.340 0.007 0.000 0.208 22 L C 2.585 179.541 176.870 0.144 0.000 1.073 22 L CA 1.865 56.805 54.840 0.167 0.000 0.745 22 L CB -0.812 41.310 42.059 0.105 0.000 0.894 22 L HN 0.377 nan 8.230 nan 0.000 0.432 23 E N -0.198 120.013 120.200 0.019 0.000 2.070 23 E HA -0.260 4.094 4.350 0.007 0.000 0.197 23 E C 2.224 178.746 176.600 -0.130 0.000 1.004 23 E CA 1.175 57.554 56.400 -0.034 0.000 0.805 23 E CB -0.104 29.578 29.700 -0.030 0.000 0.744 23 E HN 0.446 nan 8.360 nan 0.000 0.451 24 Q N 0.178 119.808 119.800 -0.283 0.000 2.364 24 Q HA -0.037 4.307 4.340 0.007 0.000 0.207 24 Q C 0.820 176.716 176.000 -0.173 0.000 0.970 24 Q CA 0.704 56.330 55.803 -0.295 0.000 0.888 24 Q CB -0.017 28.413 28.738 -0.513 0.000 0.951 24 Q HN 0.296 nan 8.270 nan 0.000 0.469 25 N N -0.674 117.955 118.700 -0.118 0.000 2.273 25 N HA 0.135 4.879 4.740 0.007 0.000 0.231 25 N C 0.371 175.660 175.510 -0.367 0.000 1.134 25 N CA 0.616 53.588 53.050 -0.130 0.000 0.856 25 N CB 1.372 39.877 38.487 0.031 0.000 1.068 25 N HN 0.317 nan 8.380 nan 0.000 0.510 26 G N 0.472 109.084 108.800 -0.313 0.000 2.175 26 G HA2 -0.250 3.714 3.960 0.007 0.000 0.244 26 G HA3 -0.250 3.714 3.960 0.007 0.000 0.244 26 G C -0.147 174.480 174.900 -0.457 0.000 0.982 26 G CA -0.209 44.646 45.100 -0.408 0.000 0.641 26 G HN 0.230 nan 8.290 nan 0.000 0.527 27 F N -0.061 119.867 119.950 -0.036 0.000 2.450 27 F HA 0.746 5.277 4.527 0.007 0.000 0.328 27 F C 0.714 176.502 175.800 -0.021 0.000 1.068 27 F CA 0.022 58.008 58.000 -0.024 0.000 1.007 27 F CB 1.380 40.366 39.000 -0.024 0.000 1.251 27 F HN 0.232 nan 8.300 nan 0.000 0.492 28 Q N 2.066 121.998 119.800 0.219 0.000 2.560 28 Q HA 0.458 4.802 4.340 0.007 0.000 0.238 28 Q C -2.985 173.071 176.000 0.093 0.000 1.079 28 Q CA -2.146 53.725 55.803 0.114 0.000 0.866 28 Q CB -0.175 28.611 28.738 0.079 0.000 1.153 28 Q HN 0.313 nan 8.270 nan 0.000 0.530 29 P HA 0.495 nan 4.420 nan 0.000 0.274 29 P C -0.577 176.737 177.300 0.023 0.000 1.231 29 P CA -0.264 62.858 63.100 0.037 0.000 0.790 29 P CB 1.589 33.308 31.700 0.033 0.000 0.951 30 V N 1.969 121.885 119.914 0.004 0.000 2.656 30 V HA 0.311 4.436 4.120 0.007 0.000 0.307 30 V C 0.234 176.316 176.094 -0.021 0.000 1.051 30 V CA -0.673 61.624 62.300 -0.005 0.000 0.893 30 V CB 1.827 33.645 31.823 -0.008 0.000 0.999 30 V HN 0.487 nan 8.190 nan 0.000 0.426 31 E N 2.285 122.472 120.200 -0.022 0.000 2.231 31 E HA 0.750 5.104 4.350 0.007 0.000 0.277 31 E C -0.453 176.116 176.600 -0.052 0.000 0.999 31 E CA -0.489 55.891 56.400 -0.033 0.000 0.827 31 E CB 2.018 31.707 29.700 -0.018 0.000 1.101 31 E HN 0.856 nan 8.360 nan 0.000 0.393 32 A N 2.234 125.009 122.820 -0.076 0.000 2.374 32 A HA 0.258 4.582 4.320 0.007 0.000 0.305 32 A C 0.172 177.701 177.584 -0.092 0.000 1.053 32 A CA -0.705 51.273 52.037 -0.099 0.000 0.726 32 A CB 0.823 19.727 19.000 -0.160 0.000 1.229 32 A HN 0.843 nan 8.150 nan 0.000 0.431 33 E N 1.027 121.187 120.200 -0.068 0.000 2.476 33 E HA 0.235 4.589 4.350 0.007 0.000 0.199 33 E C -0.266 176.311 176.600 -0.039 0.000 1.021 33 E CA 0.533 56.906 56.400 -0.045 0.000 0.907 33 E CB 0.137 29.823 29.700 -0.023 0.000 0.974 33 E HN 0.669 nan 8.360 nan 0.000 0.489 34 D N -1.648 118.719 120.400 -0.055 0.000 2.768 34 D HA -0.007 4.637 4.640 0.007 0.000 0.327 34 D C 0.109 176.382 176.300 -0.045 0.000 1.302 34 D CA -0.866 53.123 54.000 -0.018 0.000 0.897 34 D CB -0.230 40.585 40.800 0.025 0.000 1.420 34 D HN -0.138 nan 8.370 nan 0.000 0.494 35 Y N 0.526 120.770 120.300 -0.093 0.000 2.097 35 Y HA -0.185 4.369 4.550 0.007 0.000 0.282 35 Y C 1.496 177.351 175.900 -0.074 0.000 1.152 35 Y CA 2.386 60.428 58.100 -0.096 0.000 1.136 35 Y CB -0.206 38.239 38.460 -0.025 0.000 0.975 35 Y HN 0.332 nan 8.280 nan 0.000 0.498 36 D N -0.756 119.741 120.400 0.162 0.000 2.144 36 D HA -0.147 4.497 4.640 0.007 0.000 0.200 36 D C 2.324 178.608 176.300 -0.027 0.000 0.978 36 D CA 1.593 55.645 54.000 0.086 0.000 0.833 36 D CB -0.312 40.557 40.800 0.115 0.000 0.961 36 D HN 0.358 nan 8.370 nan 0.000 0.470 37 S N 0.929 116.602 115.700 -0.046 0.000 2.368 37 S HA -0.147 4.327 4.470 0.007 0.000 0.225 37 S C 2.163 176.693 174.600 -0.117 0.000 1.030 37 S CA 1.137 59.296 58.200 -0.068 0.000 0.999 37 S CB -0.228 62.934 63.200 -0.064 0.000 0.844 37 S HN 0.370 nan 8.310 nan 0.000 0.459 38 A N 1.448 124.131 122.820 -0.229 0.000 1.877 38 A HA -0.037 4.287 4.320 0.007 0.000 0.216 38 A C 2.379 179.919 177.584 -0.074 0.000 1.186 38 A CA 1.563 53.396 52.037 -0.340 0.000 0.620 38 A CB -1.040 17.405 19.000 -0.926 0.000 0.822 38 A HN 0.329 nan 8.150 nan 0.000 0.443 39 V N 1.125 121.008 119.914 -0.051 0.000 2.252 39 V HA -0.305 3.819 4.120 0.007 0.000 0.249 39 V C 2.329 178.434 176.094 0.019 0.000 1.056 39 V CA 2.301 64.597 62.300 -0.007 0.000 1.022 39 V CB -1.006 30.679 31.823 -0.231 0.000 0.641 39 V HN 0.561 nan 8.190 nan 0.000 0.445 40 N N -0.261 118.432 118.700 -0.012 0.000 2.188 40 N HA -0.167 4.577 4.740 0.007 0.000 0.184 40 N C 1.901 177.398 175.510 -0.021 0.000 1.018 40 N CA 1.147 54.192 53.050 -0.008 0.000 0.858 40 N CB -0.331 38.148 38.487 -0.014 0.000 0.989 40 N HN 0.453 nan 8.380 nan 0.000 0.426 41 Q N 0.526 120.312 119.800 -0.023 0.000 2.378 41 Q HA 0.071 4.415 4.340 0.007 0.000 0.205 41 Q C -0.006 175.988 176.000 -0.010 0.000 0.954 41 Q CA 0.178 55.962 55.803 -0.032 0.000 0.901 41 Q CB -0.133 28.580 28.738 -0.041 0.000 0.981 41 Q HN 0.263 nan 8.270 nan 0.000 0.483 42 L N 1.649 122.908 121.223 0.059 0.000 2.448 42 L HA 0.306 4.650 4.340 0.007 0.000 0.278 42 L C -0.885 176.012 176.870 0.045 0.000 1.201 42 L CA 0.515 55.452 54.840 0.161 0.000 1.036 42 L CB -0.609 41.631 42.059 0.301 0.000 1.325 42 L HN 0.186 nan 8.230 nan 0.000 0.441 43 N N 0.897 119.433 118.700 -0.273 0.000 3.387 43 N HA 0.262 5.006 4.740 0.007 0.000 0.294 43 N C -1.507 173.313 175.510 -1.149 0.000 1.519 43 N CA -0.842 51.698 53.050 -0.850 0.000 0.875 43 N CB 1.008 39.250 38.487 -0.409 0.000 1.657 43 N HN 0.460 nan 8.380 nan 0.000 0.527 44 E N 1.358 120.868 120.200 -1.151 0.000 2.360 44 E HA 0.183 4.538 4.350 0.007 0.000 0.269 44 E C -2.076 174.294 176.600 -0.383 0.000 1.022 44 E CA -1.145 54.765 56.400 -0.816 0.000 0.887 44 E CB 0.350 29.715 29.700 -0.559 0.000 0.990 44 E HN 0.321 nan 8.360 nan 0.000 0.426 45 P HA 0.023 nan 4.420 nan 0.000 0.276 45 P C -0.872 176.353 177.300 -0.125 0.000 1.243 45 P CA -0.193 62.807 63.100 -0.167 0.000 0.768 45 P CB 0.274 31.942 31.700 -0.054 0.000 0.856 46 W N 4.868 126.174 121.300 0.011 0.000 2.209 46 W HA 0.127 4.790 4.660 0.006 0.000 0.344 46 W C -1.344 175.183 176.519 0.013 0.000 1.285 46 W CA -1.191 56.161 57.345 0.011 0.000 1.267 46 W CB -0.542 28.923 29.460 0.008 0.000 1.167 46 W HN 0.348 nan 8.180 nan 0.000 0.574 47 P HA 0.009 nan 4.420 nan 0.000 0.275 47 P C 0.091 177.476 177.300 0.142 0.000 1.227 47 P CA 0.037 63.235 63.100 0.164 0.000 0.781 47 P CB 1.104 32.881 31.700 0.127 0.000 0.906 48 D N 0.950 121.408 120.400 0.096 0.000 2.224 48 D HA 0.007 4.651 4.640 0.007 0.000 0.205 48 D C 0.687 177.003 176.300 0.028 0.000 0.965 48 D CA 1.251 55.292 54.000 0.068 0.000 0.852 48 D CB 0.434 41.284 40.800 0.083 0.000 0.947 48 D HN 0.266 nan 8.370 nan 0.000 0.494 49 L N -0.166 121.059 121.223 0.003 0.000 2.582 49 L HA 0.381 4.725 4.340 0.007 0.000 0.257 49 L C -1.845 175.007 176.870 -0.030 0.000 0.974 49 L CA -0.626 54.194 54.840 -0.032 0.000 0.851 49 L CB 2.542 44.544 42.059 -0.094 0.000 1.424 49 L HN -0.301 nan 8.230 nan 0.000 0.412 50 I N 4.002 124.564 120.570 -0.013 0.000 2.389 50 I HA 0.358 4.532 4.170 0.007 0.000 0.288 50 I C -1.091 174.996 176.117 -0.049 0.000 0.999 50 I CA -0.564 60.737 61.300 0.002 0.000 1.129 50 I CB 1.815 39.882 38.000 0.112 0.000 1.288 50 I HN 0.324 nan 8.210 nan 0.000 0.444 51 L N 8.316 129.482 121.223 -0.096 0.000 2.265 51 L HA 0.582 4.926 4.340 0.007 0.000 0.289 51 L C -1.199 175.594 176.870 -0.129 0.000 1.033 51 L CA -0.405 54.357 54.840 -0.130 0.000 0.814 51 L CB 1.267 43.224 42.059 -0.169 0.000 1.203 51 L HN 0.523 nan 8.230 nan 0.000 0.423 52 L N 4.889 126.040 121.223 -0.121 0.000 2.372 52 L HA 0.540 4.884 4.340 0.007 0.000 0.274 52 L C -0.733 176.077 176.870 -0.100 0.000 0.988 52 L CA -0.290 54.478 54.840 -0.120 0.000 0.833 52 L CB 1.439 43.460 42.059 -0.064 0.000 1.236 52 L HN 0.649 nan 8.230 nan 0.000 0.410 53 D N 3.233 123.583 120.400 -0.082 0.000 2.362 53 D HA 0.000 4.644 4.640 0.007 0.000 0.242 53 D C 0.275 176.622 176.300 0.078 0.000 1.132 53 D CA -0.025 53.970 54.000 -0.008 0.000 0.907 53 D CB 0.798 41.596 40.800 -0.002 0.000 1.195 53 D HN 0.622 nan 8.370 nan 0.000 0.429 54 W N 3.614 124.879 121.300 -0.059 0.000 2.501 54 W HA 0.099 4.763 4.660 0.006 0.000 0.309 54 W C 0.191 176.724 176.519 0.023 0.000 1.165 54 W CA 0.319 57.662 57.345 -0.002 0.000 1.381 54 W CB -0.228 29.242 29.460 0.016 0.000 1.142 54 W HN 0.342 nan 8.180 nan 0.000 0.509 55 M N 2.480 122.340 119.600 0.434 0.000 2.193 55 M HA 0.251 4.735 4.480 0.007 0.000 0.342 55 M C -1.016 175.379 176.300 0.159 0.000 1.413 55 M CA 0.495 55.969 55.300 0.290 0.000 1.191 55 M CB 0.325 33.015 32.600 0.150 0.000 1.633 55 M HN -0.230 nan 8.290 nan 0.000 0.458 56 L N 4.582 125.891 121.223 0.144 0.000 2.409 56 L HA 0.620 4.965 4.340 0.007 0.000 0.262 56 L C -2.347 174.573 176.870 0.084 0.000 0.992 56 L CA -2.206 52.688 54.840 0.091 0.000 0.817 56 L CB 2.370 44.478 42.059 0.082 0.000 1.350 56 L HN 0.365 nan 8.230 nan 0.000 0.411 57 P HA 0.161 nan 4.420 nan 0.000 0.265 57 P C 0.700 178.036 177.300 0.060 0.000 1.193 57 P CA 0.581 63.710 63.100 0.048 0.000 0.765 57 P CB 0.758 32.480 31.700 0.036 0.000 0.823 58 G N 1.265 110.077 108.800 0.020 0.000 2.176 58 G HA2 0.088 4.053 3.960 0.007 0.000 0.253 58 G HA3 0.088 4.053 3.960 0.007 0.000 0.253 58 G C 0.345 175.136 174.900 -0.182 0.000 0.979 58 G CA -0.068 45.019 45.100 -0.021 0.000 0.641 58 G HN 1.091 nan 8.290 nan 0.000 0.530 59 G N -1.441 107.281 108.800 -0.129 0.000 2.301 59 G HA2 0.581 4.545 3.960 0.007 0.000 0.290 59 G HA3 0.581 4.545 3.960 0.007 0.000 0.290 59 G C -0.166 174.767 174.900 0.055 0.000 1.669 59 G CA 0.573 45.498 45.100 -0.292 0.000 0.945 59 G HN 1.950 nan 8.290 nan 0.000 0.710 60 S N 0.200 115.929 115.700 0.050 0.000 2.614 60 S HA 0.584 5.058 4.470 0.007 0.000 0.265 60 S C 1.857 176.508 174.600 0.086 0.000 1.303 60 S CA 0.700 58.943 58.200 0.071 0.000 1.000 60 S CB 1.522 64.701 63.200 -0.036 0.000 0.935 60 S HN 2.120 nan 8.310 nan 0.000 0.551 61 G N 0.808 109.572 108.800 -0.060 0.000 2.448 61 G HA2 -0.101 3.863 3.960 0.007 0.000 0.219 61 G HA3 -0.101 3.863 3.960 0.007 0.000 0.219 61 G C 1.220 176.051 174.900 -0.115 0.000 1.127 61 G CA 0.607 45.681 45.100 -0.045 0.000 0.766 61 G HN 0.671 nan 8.290 nan 0.000 0.552 62 I N 0.816 121.125 120.570 -0.435 0.000 2.163 62 I HA -0.162 4.013 4.170 0.007 0.000 0.243 62 I C 2.789 178.852 176.117 -0.091 0.000 1.085 62 I CA 1.140 62.222 61.300 -0.364 0.000 1.347 62 I CB -0.952 36.707 38.000 -0.568 0.000 1.044 62 I HN 0.218 nan 8.210 nan 0.000 0.408 63 Q N -0.265 119.539 119.800 0.007 0.000 2.119 63 Q HA -0.174 4.170 4.340 0.007 0.000 0.201 63 Q C 2.184 178.376 176.000 0.320 0.000 0.972 63 Q CA 1.273 57.163 55.803 0.144 0.000 0.847 63 Q CB -0.819 27.981 28.738 0.103 0.000 0.903 63 Q HN 0.452 nan 8.270 nan 0.000 0.433 64 F N 1.257 121.349 119.950 0.236 0.000 2.095 64 F HA -0.171 4.360 4.527 0.007 0.000 0.298 64 F C 2.051 177.866 175.800 0.025 0.000 1.104 64 F CA 1.030 59.047 58.000 0.029 0.000 1.232 64 F CB -0.244 38.655 39.000 -0.168 0.000 0.987 64 F HN -0.036 nan 8.300 nan 0.000 0.475 65 I N 0.141 120.717 120.570 0.011 0.000 2.286 65 I HA -0.336 3.838 4.170 0.007 0.000 0.248 65 I C 2.287 178.346 176.117 -0.097 0.000 1.115 65 I CA 1.463 62.714 61.300 -0.081 0.000 1.392 65 I CB -0.500 37.483 38.000 -0.029 0.000 1.065 65 I HN 0.118 nan 8.210 nan 0.000 0.418 66 K N -0.435 119.942 120.400 -0.039 0.000 2.097 66 K HA -0.235 4.089 4.320 0.007 0.000 0.206 66 K C 2.241 178.811 176.600 -0.050 0.000 1.049 66 K CA 1.192 57.459 56.287 -0.032 0.000 0.933 66 K CB -0.381 32.120 32.500 0.002 0.000 0.717 66 K HN 0.412 nan 8.250 nan 0.000 0.442 67 H N 1.259 120.247 119.070 -0.138 0.000 2.319 67 H HA -0.084 4.476 4.556 0.007 0.000 0.299 67 H C 2.034 177.208 175.328 -0.257 0.000 1.092 67 H CA 1.498 57.440 56.048 -0.176 0.000 1.302 67 H CB -0.009 29.619 29.762 -0.224 0.000 1.373 67 H HN 0.112 nan 8.280 nan 0.000 0.497 68 L N 0.466 121.540 121.223 -0.249 0.000 2.046 68 L HA -0.175 4.169 4.340 0.007 0.000 0.208 68 L C 2.680 179.433 176.870 -0.195 0.000 1.077 68 L CA 1.176 55.861 54.840 -0.258 0.000 0.747 68 L CB -0.208 41.666 42.059 -0.308 0.000 0.896 68 L HN 0.136 nan 8.230 nan 0.000 0.432 69 K N -0.102 120.201 120.400 -0.161 0.000 2.296 69 K HA -0.107 4.217 4.320 0.007 0.000 0.200 69 K C 2.008 178.533 176.600 -0.126 0.000 1.048 69 K CA 0.685 56.897 56.287 -0.125 0.000 0.966 69 K CB -0.215 32.230 32.500 -0.092 0.000 0.754 69 K HN 0.293 nan 8.250 nan 0.000 0.466 70 R N 1.821 122.231 120.500 -0.149 0.000 2.148 70 R HA -0.083 4.261 4.340 0.007 0.000 0.223 70 R C 0.194 176.402 176.300 -0.154 0.000 1.088 70 R CA 0.774 56.789 56.100 -0.143 0.000 0.985 70 R CB 0.185 30.392 30.300 -0.155 0.000 0.880 70 R HN -0.057 nan 8.270 nan 0.000 0.451 71 E N 0.553 120.640 120.200 -0.187 0.000 2.081 71 E HA 0.051 4.405 4.350 0.007 0.000 0.276 71 E C 0.467 176.979 176.600 -0.147 0.000 0.950 71 E CA -0.161 56.140 56.400 -0.166 0.000 0.776 71 E CB 1.561 31.146 29.700 -0.191 0.000 1.094 71 E HN 0.246 nan 8.360 nan 0.000 0.402 72 S N 4.639 120.267 115.700 -0.119 0.000 2.419 72 S HA -0.246 4.228 4.470 0.007 0.000 0.235 72 S C 1.625 176.131 174.600 -0.157 0.000 1.019 72 S CA 1.162 59.291 58.200 -0.118 0.000 0.982 72 S CB -0.317 62.830 63.200 -0.088 0.000 0.789 72 S HN 0.702 nan 8.310 nan 0.000 0.490 73 M N 1.658 121.156 119.600 -0.170 0.000 2.476 73 M HA -0.022 4.462 4.480 0.007 0.000 0.262 73 M C 1.867 177.886 176.300 -0.469 0.000 1.079 73 M CA 1.565 56.704 55.300 -0.268 0.000 1.104 73 M CB -0.470 32.028 32.600 -0.170 0.000 1.409 73 M HN 0.736 nan 8.290 nan 0.000 0.467 74 T N -3.589 110.757 114.554 -0.347 0.000 3.004 74 T HA 0.130 4.484 4.350 0.007 0.000 0.266 74 T C 1.507 176.065 174.700 -0.238 0.000 0.986 74 T CA -0.500 61.386 62.100 -0.357 0.000 0.902 74 T CB -0.153 68.578 68.868 -0.227 0.000 1.118 74 T HN 0.405 nan 8.240 nan 0.000 0.522 75 R N 1.618 122.000 120.500 -0.198 0.000 2.237 75 R HA -0.019 4.325 4.340 0.007 0.000 0.219 75 R C 0.367 176.591 176.300 -0.126 0.000 1.080 75 R CA 1.426 57.437 56.100 -0.148 0.000 0.995 75 R CB -0.408 29.817 30.300 -0.125 0.000 0.875 75 R HN 0.197 nan 8.270 nan 0.000 0.462 76 D N 0.835 121.149 120.400 -0.143 0.000 2.349 76 D HA 0.177 4.821 4.640 0.007 0.000 0.214 76 D C 0.357 176.595 176.300 -0.102 0.000 1.063 76 D CA 0.057 53.990 54.000 -0.112 0.000 0.847 76 D CB 0.292 41.025 40.800 -0.111 0.000 0.933 76 D HN 0.249 nan 8.370 nan 0.000 0.513 77 I N 3.875 124.374 120.570 -0.119 0.000 2.517 77 I HA 0.069 4.243 4.170 0.007 0.000 0.285 77 I C -1.910 174.180 176.117 -0.045 0.000 1.106 77 I CA -1.526 59.727 61.300 -0.079 0.000 1.402 77 I CB 0.679 38.637 38.000 -0.070 0.000 1.399 77 I HN -0.282 nan 8.210 nan 0.000 0.535 78 P HA 0.122 nan 4.420 nan 0.000 0.271 78 P C -0.807 176.486 177.300 -0.012 0.000 1.218 78 P CA -0.070 63.017 63.100 -0.022 0.000 0.780 78 P CB 1.222 32.910 31.700 -0.021 0.000 0.901 79 V N 3.091 123.001 119.914 -0.007 0.000 2.638 79 V HA 0.279 4.403 4.120 0.007 0.000 0.306 79 V C -0.033 176.055 176.094 -0.009 0.000 1.052 79 V CA -0.701 61.602 62.300 0.004 0.000 0.885 79 V CB 2.419 34.260 31.823 0.031 0.000 0.999 79 V HN 0.250 nan 8.190 nan 0.000 0.424 80 V N 5.737 125.629 119.914 -0.037 0.000 2.378 80 V HA 0.464 4.588 4.120 0.007 0.000 0.288 80 V C 0.108 176.147 176.094 -0.092 0.000 1.016 80 V CA -0.424 61.844 62.300 -0.054 0.000 0.840 80 V CB 1.690 33.462 31.823 -0.085 0.000 0.994 80 V HN 0.829 nan 8.190 nan 0.000 0.431 81 M N 5.294 124.826 119.600 -0.112 0.000 2.250 81 M HA 0.491 4.975 4.480 0.007 0.000 0.344 81 M C -0.859 175.260 176.300 -0.302 0.000 1.150 81 M CA -0.363 54.802 55.300 -0.226 0.000 1.147 81 M CB 1.203 33.598 32.600 -0.343 0.000 1.498 81 M HN 0.449 nan 8.290 nan 0.000 0.461 82 L N 2.855 123.922 121.223 -0.260 0.000 2.504 82 L HA 0.610 4.955 4.340 0.007 0.000 0.265 82 L C -0.943 175.836 176.870 -0.152 0.000 0.975 82 L CA 0.302 54.997 54.840 -0.242 0.000 0.864 82 L CB 1.866 43.754 42.059 -0.285 0.000 1.212 82 L HN 0.795 nan 8.230 nan 0.000 0.416 83 T N 2.360 116.841 114.554 -0.122 0.000 2.885 83 T HA 0.637 4.991 4.350 0.007 0.000 0.322 83 T C 0.571 175.276 174.700 0.009 0.000 1.387 83 T CA 0.157 62.235 62.100 -0.037 0.000 1.041 83 T CB 1.549 70.409 68.868 -0.012 0.000 1.287 83 T HN 0.727 nan 8.240 nan 0.000 0.491 84 A N 2.634 125.463 122.820 0.016 0.000 2.206 84 A HA 0.241 4.565 4.320 0.007 0.000 0.211 84 A C 1.160 178.730 177.584 -0.023 0.000 1.158 84 A CA 0.315 52.358 52.037 0.012 0.000 0.761 84 A CB -0.300 18.702 19.000 0.003 0.000 0.801 84 A HN 0.707 nan 8.150 nan 0.000 0.473 85 R N 0.255 120.713 120.500 -0.069 0.000 2.351 85 R HA 0.214 4.558 4.340 0.007 0.000 0.321 85 R C 0.977 177.304 176.300 0.044 0.000 1.182 85 R CA 0.353 56.364 56.100 -0.147 0.000 1.011 85 R CB 0.183 30.182 30.300 -0.501 0.000 1.048 85 R HN 0.308 nan 8.270 nan 0.000 0.490 86 G N 2.147 110.960 108.800 0.022 0.000 3.020 86 G HA2 -0.050 3.914 3.960 0.007 0.000 0.217 86 G HA3 -0.050 3.914 3.960 0.007 0.000 0.217 86 G C 0.250 175.157 174.900 0.012 0.000 1.144 86 G CA -0.247 44.895 45.100 0.070 0.000 0.760 86 G HN 0.391 nan 8.290 nan 0.000 0.548 87 E N 1.095 121.272 120.200 -0.038 0.000 2.415 87 E HA -0.020 4.334 4.350 0.007 0.000 0.262 87 E C 0.977 177.538 176.600 -0.065 0.000 1.038 87 E CA -0.280 56.090 56.400 -0.050 0.000 0.921 87 E CB 1.036 30.697 29.700 -0.066 0.000 0.950 87 E HN 0.235 nan 8.360 nan 0.000 0.438 88 E N 2.939 123.106 120.200 -0.054 0.000 2.097 88 E HA -0.291 4.063 4.350 0.007 0.000 0.196 88 E C 1.603 178.156 176.600 -0.077 0.000 1.000 88 E CA 1.771 58.131 56.400 -0.066 0.000 0.804 88 E CB 0.096 29.771 29.700 -0.041 0.000 0.740 88 E HN 0.686 nan 8.360 nan 0.000 0.454 89 E N -0.054 120.117 120.200 -0.049 0.000 2.118 89 E HA -0.210 4.144 4.350 0.007 0.000 0.195 89 E C 1.494 178.093 176.600 -0.003 0.000 0.992 89 E CA 1.672 58.060 56.400 -0.020 0.000 0.804 89 E CB 0.029 29.727 29.700 -0.005 0.000 0.741 89 E HN 0.198 nan 8.360 nan 0.000 0.458 90 D N 0.058 120.433 120.400 -0.042 0.000 2.137 90 D HA -0.077 4.567 4.640 0.007 0.000 0.202 90 D C 2.095 178.327 176.300 -0.113 0.000 0.970 90 D CA 0.741 54.759 54.000 0.031 0.000 0.837 90 D CB -0.189 40.492 40.800 -0.198 0.000 0.981 90 D HN 0.202 nan 8.370 nan 0.000 0.475 91 R N 0.629 120.808 120.500 -0.536 0.000 2.094 91 R HA -0.106 4.238 4.340 0.007 0.000 0.239 91 R C 2.388 178.389 176.300 -0.499 0.000 1.137 91 R CA 1.047 56.493 56.100 -1.089 0.000 0.943 91 R CB -0.857 29.072 30.300 -0.618 0.000 0.850 91 R HN 0.106 nan 8.270 nan 0.000 0.433 92 V N 1.188 120.974 119.914 -0.215 0.000 2.332 92 V HA -0.302 3.822 4.120 0.007 0.000 0.248 92 V C 3.078 179.160 176.094 -0.021 0.000 1.055 92 V CA 2.539 64.787 62.300 -0.087 0.000 1.038 92 V CB -1.023 30.773 31.823 -0.045 0.000 0.651 92 V HN 0.527 nan 8.190 nan 0.000 0.450 93 R N 0.553 121.079 120.500 0.044 0.000 2.091 93 R HA -0.125 4.219 4.340 0.007 0.000 0.238 93 R C 2.427 178.785 176.300 0.096 0.000 1.136 93 R CA 2.133 58.303 56.100 0.116 0.000 0.959 93 R CB -1.947 28.512 30.300 0.265 0.000 0.856 93 R HN 0.612 nan 8.270 nan 0.000 0.437 94 G N 0.789 109.698 108.800 0.182 0.000 2.433 94 G HA2 -0.146 3.819 3.960 0.007 0.000 0.216 94 G HA3 -0.146 3.819 3.960 0.007 0.000 0.216 94 G C 1.789 176.780 174.900 0.152 0.000 1.186 94 G CA 0.954 46.199 45.100 0.240 0.000 0.779 94 G HN 0.441 nan 8.290 nan 0.000 0.543 95 L N 0.246 121.538 121.223 0.115 0.000 2.012 95 L HA -0.097 4.247 4.340 0.007 0.000 0.210 95 L C 2.904 179.795 176.870 0.035 0.000 1.073 95 L CA 1.478 56.361 54.840 0.071 0.000 0.748 95 L CB -0.432 41.646 42.059 0.032 0.000 0.891 95 L HN 0.282 nan 8.230 nan 0.000 0.431 96 E N -0.733 119.480 120.200 0.022 0.000 2.204 96 E HA -0.159 4.195 4.350 0.007 0.000 0.194 96 E C 2.008 178.610 176.600 0.003 0.000 0.989 96 E CA 1.518 57.924 56.400 0.010 0.000 0.824 96 E CB -0.100 29.605 29.700 0.009 0.000 0.756 96 E HN 0.502 nan 8.360 nan 0.000 0.477 97 T N -0.998 113.558 114.554 0.003 0.000 2.985 97 T HA 0.027 4.381 4.350 0.007 0.000 0.266 97 T C 1.359 176.049 174.700 -0.017 0.000 1.076 97 T CA 1.121 63.212 62.100 -0.016 0.000 1.135 97 T CB 0.330 69.174 68.868 -0.040 0.000 0.890 97 T HN 0.435 nan 8.240 nan 0.000 0.480 98 G N 0.375 109.173 108.800 -0.003 0.000 2.870 98 G HA2 0.199 4.163 3.960 0.007 0.000 0.216 98 G HA3 0.199 4.163 3.960 0.007 0.000 0.216 98 G C 0.180 175.083 174.900 0.006 0.000 0.973 98 G CA -0.247 44.848 45.100 -0.008 0.000 0.807 98 G HN 0.685 nan 8.290 nan 0.000 0.573 99 A N 0.733 123.573 122.820 0.033 0.000 2.477 99 A HA 0.500 4.824 4.320 0.007 0.000 0.246 99 A C 1.093 178.706 177.584 0.049 0.000 1.078 99 A CA 0.823 52.893 52.037 0.054 0.000 0.770 99 A CB 0.252 19.322 19.000 0.117 0.000 1.011 99 A HN 0.217 nan 8.150 nan 0.000 0.494 100 D N 0.249 120.668 120.400 0.032 0.000 2.277 100 D HA -0.003 4.641 4.640 0.007 0.000 0.208 100 D C -0.099 176.227 176.300 0.042 0.000 0.962 100 D CA 1.154 55.170 54.000 0.026 0.000 0.865 100 D CB 0.417 41.222 40.800 0.007 0.000 0.939 100 D HN 0.646 nan 8.370 nan 0.000 0.510 101 D N -1.624 118.813 120.400 0.061 0.000 2.639 101 D HA 0.190 4.835 4.640 0.007 0.000 0.271 101 D C -1.919 174.471 176.300 0.150 0.000 1.254 101 D CA -0.623 53.430 54.000 0.090 0.000 0.810 101 D CB 1.646 42.472 40.800 0.045 0.000 1.351 101 D HN -0.197 nan 8.370 nan 0.000 0.427 102 Y N 1.308 121.621 120.300 0.023 0.000 2.307 102 Y HA 0.520 5.074 4.550 0.007 0.000 0.323 102 Y C -1.411 174.510 175.900 0.036 0.000 1.100 102 Y CA -0.550 57.576 58.100 0.044 0.000 1.140 102 Y CB 0.686 39.190 38.460 0.073 0.000 1.159 102 Y HN 0.302 nan 8.280 nan 0.000 0.436 103 I N 5.174 125.736 120.570 -0.014 0.000 2.474 103 I HA 0.484 4.658 4.170 0.007 0.000 0.294 103 I C -0.178 175.945 176.117 0.009 0.000 1.005 103 I CA -0.922 60.397 61.300 0.031 0.000 1.113 103 I CB 2.367 40.334 38.000 -0.055 0.000 1.289 103 I HN 0.631 nan 8.210 nan 0.000 0.436 104 T N 1.870 116.498 114.554 0.123 0.000 2.907 104 T HA 0.474 4.828 4.350 0.007 0.000 0.284 104 T C -0.283 174.515 174.700 0.164 0.000 1.004 104 T CA -1.032 61.148 62.100 0.134 0.000 1.063 104 T CB 1.337 70.302 68.868 0.161 0.000 0.992 104 T HN 0.402 nan 8.240 nan 0.000 0.483 105 K N 2.714 123.211 120.400 0.160 0.000 2.218 105 K HA 0.410 4.734 4.320 0.007 0.000 0.276 105 K C -2.016 174.651 176.600 0.112 0.000 1.022 105 K CA -1.595 54.821 56.287 0.215 0.000 0.946 105 K CB 0.416 33.023 32.500 0.177 0.000 1.000 105 K HN 0.556 nan 8.250 nan 0.000 0.468 106 P HA 0.137 nan 4.420 nan 0.000 0.274 106 P C -1.045 176.300 177.300 0.074 0.000 1.231 106 P CA -0.291 62.812 63.100 0.005 0.000 0.790 106 P CB 0.384 32.040 31.700 -0.073 0.000 0.951 107 F N -1.509 118.452 119.950 0.018 0.000 2.598 107 F HA 0.648 5.178 4.527 0.005 0.000 0.327 107 F C 0.028 175.843 175.800 0.025 0.000 1.057 107 F CA -1.477 56.536 58.000 0.022 0.000 0.957 107 F CB 1.042 40.053 39.000 0.018 0.000 1.278 107 F HN 0.250 nan 8.300 nan 0.000 0.484 108 S N 2.527 118.369 115.700 0.237 0.000 2.489 108 S HA 0.367 4.842 4.470 0.007 0.000 0.277 108 S C -1.488 173.298 174.600 0.310 0.000 1.230 108 S CA -1.453 56.843 58.200 0.159 0.000 1.053 108 S CB 0.858 64.127 63.200 0.116 0.000 0.955 108 S HN 0.598 nan 8.310 nan 0.000 0.488 109 P HA -0.094 nan 4.420 nan 0.000 0.218 109 P C 0.769 178.174 177.300 0.176 0.000 1.149 109 P CA 1.124 64.397 63.100 0.288 0.000 0.817 109 P CB 0.149 31.970 31.700 0.201 0.000 0.785 110 K N 0.300 120.776 120.400 0.127 0.000 2.026 110 K HA -0.159 4.165 4.320 0.007 0.000 0.208 110 K C 2.380 179.034 176.600 0.089 0.000 1.048 110 K CA 1.398 57.740 56.287 0.092 0.000 0.929 110 K CB -0.355 32.186 32.500 0.069 0.000 0.713 110 K HN 0.193 nan 8.250 nan 0.000 0.439 111 E N 0.936 121.197 120.200 0.101 0.000 2.106 111 E HA -0.192 4.162 4.350 0.007 0.000 0.192 111 E C 2.009 178.651 176.600 0.069 0.000 0.984 111 E CA 0.601 57.052 56.400 0.085 0.000 0.806 111 E CB 0.056 29.812 29.700 0.093 0.000 0.750 111 E HN 0.125 nan 8.360 nan 0.000 0.458 112 L N 0.528 121.801 121.223 0.082 0.000 1.989 112 L HA -0.167 4.178 4.340 0.007 0.000 0.211 112 L C 2.249 179.115 176.870 -0.008 0.000 1.071 112 L CA 1.582 56.411 54.840 -0.017 0.000 0.749 112 L CB -0.693 41.304 42.059 -0.104 0.000 0.890 112 L HN 0.030 nan 8.230 nan 0.000 0.431 113 V N 0.333 120.279 119.914 0.053 0.000 2.343 113 V HA -0.289 3.836 4.120 0.007 0.000 0.247 113 V C 2.850 179.004 176.094 0.100 0.000 1.051 113 V CA 1.632 63.994 62.300 0.103 0.000 1.036 113 V CB -1.435 30.478 31.823 0.149 0.000 0.654 113 V HN 0.651 nan 8.190 nan 0.000 0.451 114 A N 0.072 122.937 122.820 0.074 0.000 1.902 114 A HA -0.238 4.086 4.320 0.007 0.000 0.217 114 A C 2.379 179.993 177.584 0.049 0.000 1.181 114 A CA 1.923 53.997 52.037 0.062 0.000 0.623 114 A CB -0.475 18.556 19.000 0.052 0.000 0.818 114 A HN 0.531 nan 8.150 nan 0.000 0.443 115 R N -0.669 119.850 120.500 0.031 0.000 2.075 115 R HA 0.004 4.348 4.340 0.007 0.000 0.232 115 R C 2.025 178.325 176.300 -0.001 0.000 1.126 115 R CA 1.464 57.573 56.100 0.015 0.000 0.963 115 R CB -0.487 29.816 30.300 0.005 0.000 0.858 115 R HN 0.557 nan 8.270 nan 0.000 0.435 116 I N 1.193 121.748 120.570 -0.024 0.000 2.179 116 I HA -0.302 3.872 4.170 0.007 0.000 0.242 116 I C 2.093 178.221 176.117 0.017 0.000 1.088 116 I CA 1.552 62.810 61.300 -0.070 0.000 1.357 116 I CB -0.173 37.699 38.000 -0.213 0.000 1.051 116 I HN 0.128 nan 8.210 nan 0.000 0.409 117 K N 0.752 121.216 120.400 0.107 0.000 2.097 117 K HA -0.096 4.228 4.320 0.007 0.000 0.205 117 K C 2.254 178.901 176.600 0.077 0.000 1.050 117 K CA 1.294 57.670 56.287 0.147 0.000 0.938 117 K CB -0.256 32.342 32.500 0.164 0.000 0.718 117 K HN 0.304 nan 8.250 nan 0.000 0.442 118 A N 1.177 124.029 122.820 0.052 0.000 1.883 118 A HA -0.153 4.171 4.320 0.007 0.000 0.217 118 A C 2.398 179.999 177.584 0.028 0.000 1.186 118 A CA 1.613 53.672 52.037 0.036 0.000 0.624 118 A CB -0.799 18.219 19.000 0.030 0.000 0.822 118 A HN 0.066 nan 8.150 nan 0.000 0.444 119 V N 0.367 120.292 119.914 0.020 0.000 2.295 119 V HA -0.332 3.792 4.120 0.007 0.000 0.246 119 V C 2.687 178.791 176.094 0.016 0.000 1.049 119 V CA 2.170 64.476 62.300 0.010 0.000 1.024 119 V CB -0.761 31.058 31.823 -0.006 0.000 0.648 119 V HN 0.558 nan 8.190 nan 0.000 0.447 120 M N -0.599 119.019 119.600 0.031 0.000 2.202 120 M HA -0.189 4.295 4.480 0.007 0.000 0.262 120 M C 2.332 178.659 176.300 0.044 0.000 1.063 120 M CA 1.705 57.035 55.300 0.049 0.000 1.097 120 M CB -0.870 31.793 32.600 0.104 0.000 1.382 120 M HN 0.322 nan 8.290 nan 0.000 0.413 121 R N -0.194 120.330 120.500 0.041 0.000 2.115 121 R HA -0.039 4.305 4.340 0.007 0.000 0.230 121 R C 1.668 177.980 176.300 0.020 0.000 1.111 121 R CA 0.652 56.770 56.100 0.030 0.000 0.976 121 R CB -0.193 30.124 30.300 0.028 0.000 0.870 121 R HN 0.204 nan 8.270 nan 0.000 0.445 122 R N 1.132 121.642 120.500 0.016 0.000 2.404 122 R HA 0.145 4.489 4.340 0.007 0.000 0.236 122 R C 0.201 176.504 176.300 0.004 0.000 1.044 122 R CA 0.340 56.445 56.100 0.009 0.000 1.133 122 R CB -0.169 30.136 30.300 0.007 0.000 1.142 122 R HN 0.229 nan 8.270 nan 0.000 0.512 123 I N 0.000 120.574 120.570 0.007 0.000 2.984 123 I HA 0.000 4.174 4.170 0.007 0.000 0.288 123 I CA 0.000 61.300 61.300 0.001 0.000 1.566 123 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494