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 1dqk_1_B 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 I N 2.325 122.873 120.570 -0.037 0.000 2.423 2 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 2 I C 2.169 178.258 176.117 -0.046 0.000 1.151 2 I CA 2.509 63.787 61.300 -0.037 0.000 1.421 2 I CB 0.295 38.273 38.000 -0.036 0.000 1.079 2 I HN 0.915 nan 8.210 nan 0.000 0.431 3 S N 0.478 116.146 115.700 -0.053 0.000 2.465 3 S HA -0.266 4.204 4.470 -0.000 0.000 0.241 3 S C 1.795 176.357 174.600 -0.063 0.000 1.000 3 S CA 1.247 59.411 58.200 -0.059 0.000 0.964 3 S CB -0.779 62.387 63.200 -0.056 0.000 0.763 3 S HN 0.810 nan 8.310 nan 0.000 0.512 4 E N 1.355 121.522 120.200 -0.055 0.000 2.482 4 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 4 E C 1.404 177.960 176.600 -0.072 0.000 1.047 4 E CA 1.212 57.577 56.400 -0.058 0.000 0.869 4 E CB -0.493 29.181 29.700 -0.044 0.000 0.836 4 E HN 0.765 nan 8.360 nan 0.000 0.520 5 T N -1.469 113.041 114.554 -0.073 0.000 3.044 5 T HA 0.313 4.663 4.350 -0.000 0.000 0.260 5 T C 0.690 175.310 174.700 -0.134 0.000 1.019 5 T CA -0.479 61.572 62.100 -0.082 0.000 0.921 5 T CB -0.181 68.666 68.868 -0.036 0.000 1.053 5 T HN 0.051 nan 8.240 nan 0.000 0.533 6 I N 2.159 122.645 120.570 -0.140 0.000 2.336 6 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 6 I C 0.287 176.236 176.117 -0.279 0.000 0.991 6 I CA -0.982 60.208 61.300 -0.185 0.000 1.227 6 I CB 1.360 39.305 38.000 -0.090 0.000 1.366 6 I HN -0.048 nan 8.210 nan 0.000 0.466 7 R N 3.781 123.959 120.500 -0.535 0.000 2.643 7 R HA 0.693 5.033 4.340 -0.000 0.000 0.272 7 R C -0.380 175.741 176.300 -0.298 0.000 0.995 7 R CA -0.470 55.250 56.100 -0.633 0.000 1.032 7 R CB 2.109 31.574 30.300 -1.392 0.000 1.126 7 R HN 0.831 nan 8.270 nan 0.000 0.505 8 S N -0.571 115.090 115.700 -0.066 0.000 2.720 8 S HA 0.942 5.412 4.470 -0.000 0.000 0.287 8 S C -0.370 174.377 174.600 0.246 0.000 1.168 8 S CA -0.373 57.934 58.200 0.179 0.000 0.832 8 S CB 2.504 65.777 63.200 0.122 0.000 1.166 8 S HN 0.886 nan 8.310 nan 0.000 0.493 9 G N 0.286 109.244 108.800 0.264 0.000 2.341 9 G HA2 0.335 4.295 3.960 -0.000 0.000 0.293 9 G HA3 0.335 4.295 3.960 -0.000 0.000 0.293 9 G C -2.329 172.698 174.900 0.211 0.000 1.298 9 G CA -0.339 44.891 45.100 0.217 0.000 0.868 9 G HN 1.028 nan 8.290 nan 0.000 0.540 10 D N 0.625 121.092 120.400 0.112 0.000 2.308 10 D HA 0.132 4.772 4.640 -0.000 0.000 0.251 10 D C 1.190 177.520 176.300 0.050 0.000 1.127 10 D CA -0.629 53.367 54.000 -0.008 0.000 0.876 10 D CB 0.903 41.618 40.800 -0.140 0.000 1.176 10 D HN 0.716 nan 8.370 nan 0.000 0.446 11 W N 2.555 123.885 121.300 0.049 0.000 2.961 11 W HA -0.016 4.644 4.660 -0.000 0.000 0.240 11 W C 0.933 177.455 176.519 0.004 0.000 1.305 11 W CA -0.142 57.218 57.345 0.024 0.000 1.465 11 W CB -0.833 28.639 29.460 0.020 0.000 1.135 11 W HN 0.449 nan 8.180 nan 0.000 0.688 12 K N 0.536 120.829 120.400 -0.178 0.000 2.444 12 K HA 0.321 4.641 4.320 -0.000 0.000 0.193 12 K C 1.778 178.339 176.600 -0.065 0.000 1.024 12 K CA 1.153 57.345 56.287 -0.158 0.000 1.077 12 K CB -0.074 32.238 32.500 -0.312 0.000 0.833 12 K HN 0.036 nan 8.250 nan 0.000 0.517 13 G N 0.607 109.393 108.800 -0.025 0.000 2.775 13 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.198 13 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.198 13 G C -0.423 174.491 174.900 0.024 0.000 1.121 13 G CA -0.251 44.847 45.100 -0.003 0.000 0.686 13 G HN 0.189 nan 8.290 nan 0.000 0.782 14 E N 1.365 121.600 120.200 0.058 0.000 2.014 14 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 14 E C 1.034 177.632 176.600 -0.003 0.000 0.997 14 E CA -0.458 55.978 56.400 0.060 0.000 0.804 14 E CB 1.056 30.833 29.700 0.128 0.000 1.090 14 E HN 0.395 nan 8.360 nan 0.000 0.401 15 K N 1.949 122.290 120.400 -0.098 0.000 2.640 15 K HA -0.126 4.193 4.320 -0.000 0.000 0.193 15 K C 0.283 176.713 176.600 -0.284 0.000 1.036 15 K CA 1.349 57.532 56.287 -0.174 0.000 0.962 15 K CB -0.105 32.249 32.500 -0.244 0.000 0.791 15 K HN 0.484 nan 8.250 nan 0.000 0.491 16 H N 0.243 119.141 119.070 -0.286 0.000 2.315 16 H HA 0.167 4.723 4.556 -0.000 0.000 0.318 16 H C -0.034 175.084 175.328 -0.349 0.000 1.068 16 H CA 0.236 55.977 56.048 -0.512 0.000 1.465 16 H CB 0.044 28.919 29.762 -1.479 0.000 1.475 16 H HN -0.111 nan 8.280 nan 0.000 0.597 17 V N 4.935 124.790 119.914 -0.099 0.000 2.964 17 V HA -0.129 3.991 4.120 -0.000 0.000 0.286 17 V C -2.098 174.066 176.094 0.116 0.000 1.363 17 V CA -0.326 62.081 62.300 0.179 0.000 1.411 17 V CB -0.301 31.711 31.823 0.315 0.000 0.835 17 V HN 0.312 nan 8.190 nan 0.000 0.487 18 P HA 0.238 nan 4.420 nan 0.000 0.276 18 P C -0.633 176.644 177.300 -0.040 0.000 1.235 18 P CA -0.083 63.056 63.100 0.065 0.000 0.772 18 P CB 1.076 32.865 31.700 0.147 0.000 0.871 19 V N 5.900 125.699 119.914 -0.193 0.000 2.383 19 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 19 V C 0.696 176.617 176.094 -0.289 0.000 1.036 19 V CA -0.496 61.525 62.300 -0.465 0.000 0.889 19 V CB 0.844 32.196 31.823 -0.785 0.000 0.985 19 V HN 0.385 nan 8.190 nan 0.000 0.459 20 I N 5.017 125.454 120.570 -0.222 0.000 2.336 20 I HA 0.536 4.705 4.170 -0.000 0.000 0.292 20 I C 0.030 176.100 176.117 -0.079 0.000 0.991 20 I CA -0.250 61.000 61.300 -0.083 0.000 1.227 20 I CB 1.255 39.264 38.000 0.016 0.000 1.366 20 I HN 0.623 nan 8.210 nan 0.000 0.466 21 E N 5.866 126.039 120.200 -0.045 0.000 2.340 21 E HA 0.555 4.904 4.350 -0.000 0.000 0.273 21 E C -1.706 174.936 176.600 0.069 0.000 0.891 21 E CA -0.829 55.539 56.400 -0.053 0.000 0.757 21 E CB 2.927 32.551 29.700 -0.126 0.000 1.231 21 E HN 0.531 nan 8.360 nan 0.000 0.439 22 Y N -1.048 119.235 120.300 -0.029 0.000 2.625 22 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 22 Y C -1.288 174.613 175.900 0.003 0.000 1.123 22 Y CA -1.124 56.970 58.100 -0.009 0.000 1.046 22 Y CB 1.706 40.151 38.460 -0.025 0.000 1.299 22 Y HN 0.440 nan 8.280 nan 0.000 0.464 23 E N 2.672 123.005 120.200 0.221 0.000 2.265 23 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 23 E C -1.515 175.199 176.600 0.189 0.000 0.889 23 E CA -0.870 55.606 56.400 0.126 0.000 0.789 23 E CB 1.363 31.105 29.700 0.070 0.000 1.221 23 E HN 0.809 nan 8.360 nan 0.000 0.414 24 R N 3.161 123.780 120.500 0.198 0.000 2.254 24 R HA 0.221 4.561 4.340 -0.000 0.000 0.318 24 R C -0.459 175.887 176.300 0.077 0.000 1.031 24 R CA -0.107 56.074 56.100 0.135 0.000 0.905 24 R CB 1.031 31.418 30.300 0.146 0.000 1.050 24 R HN 0.561 nan 8.270 nan 0.000 0.456 25 E N 2.631 122.863 120.200 0.054 0.000 3.374 25 E HA 0.186 4.535 4.350 -0.000 0.000 0.223 25 E C 0.187 176.803 176.600 0.027 0.000 1.210 25 E CA -0.138 56.284 56.400 0.037 0.000 0.987 25 E CB 1.316 31.036 29.700 0.034 0.000 1.322 25 E HN 1.033 nan 8.360 nan 0.000 0.404 26 G N 2.970 111.786 108.800 0.027 0.000 2.588 26 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.273 26 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.273 26 G C 0.765 175.675 174.900 0.016 0.000 1.211 26 G CA 0.415 45.528 45.100 0.021 0.000 0.958 26 G HN 0.521 nan 8.290 nan 0.000 0.543 27 E N 0.311 120.518 120.200 0.012 0.000 2.442 27 E HA 0.422 4.772 4.350 -0.000 0.000 0.195 27 E C 0.675 177.274 176.600 -0.002 0.000 1.030 27 E CA -0.015 56.388 56.400 0.006 0.000 0.869 27 E CB 0.309 30.013 29.700 0.007 0.000 0.857 27 E HN 0.285 nan 8.360 nan 0.000 0.505 28 L N 2.017 123.244 121.223 0.005 0.000 2.275 28 L HA 0.265 4.605 4.340 -0.000 0.000 0.288 28 L C -0.781 176.095 176.870 0.010 0.000 1.046 28 L CA -0.795 54.049 54.840 0.007 0.000 0.805 28 L CB 1.904 43.973 42.059 0.017 0.000 1.193 28 L HN -0.052 nan 8.230 nan 0.000 0.426 29 V N 4.720 124.630 119.914 -0.007 0.000 2.376 29 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 29 V C -0.163 175.957 176.094 0.043 0.000 1.015 29 V CA -0.981 61.315 62.300 -0.007 0.000 0.834 29 V CB 1.388 33.130 31.823 -0.135 0.000 1.001 29 V HN 0.595 nan 8.190 nan 0.000 0.428 30 K N 4.052 124.516 120.400 0.106 0.000 2.253 30 K HA 0.643 4.963 4.320 -0.000 0.000 0.277 30 K C -0.839 175.880 176.600 0.198 0.000 1.053 30 K CA -0.405 55.975 56.287 0.155 0.000 0.892 30 K CB 1.836 34.428 32.500 0.154 0.000 1.102 30 K HN 0.462 nan 8.250 nan 0.000 0.469 31 V N 3.385 123.428 119.914 0.215 0.000 2.483 31 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 31 V C -0.195 175.989 176.094 0.151 0.000 1.035 31 V CA -0.840 61.581 62.300 0.202 0.000 0.896 31 V CB 1.521 33.443 31.823 0.164 0.000 0.986 31 V HN 0.640 nan 8.190 nan 0.000 0.447 32 K N 3.347 123.737 120.400 -0.017 0.000 2.376 32 K HA 0.771 5.091 4.320 -0.000 0.000 0.257 32 K C -1.819 174.688 176.600 -0.156 0.000 0.939 32 K CA -0.424 55.660 56.287 -0.338 0.000 0.809 32 K CB 2.042 34.233 32.500 -0.516 0.000 1.121 32 K HN 0.520 nan 8.250 nan 0.000 0.425 33 V N 4.499 124.351 119.914 -0.102 0.000 2.656 33 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 33 V C -0.928 175.147 176.094 -0.031 0.000 1.051 33 V CA -0.748 61.554 62.300 0.003 0.000 0.893 33 V CB 1.650 33.590 31.823 0.195 0.000 0.999 33 V HN 0.922 nan 8.190 nan 0.000 0.426 34 Q N 2.976 122.732 119.800 -0.073 0.000 2.435 34 Q HA 0.791 5.131 4.340 -0.000 0.000 0.282 34 Q C -2.387 173.557 176.000 -0.093 0.000 1.020 34 Q CA -0.796 54.952 55.803 -0.090 0.000 0.820 34 Q CB 2.622 31.275 28.738 -0.142 0.000 1.436 34 Q HN 0.394 nan 8.270 nan 0.000 0.395 35 V N 1.419 121.271 119.914 -0.103 0.000 2.417 35 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 35 V C 0.725 176.751 176.094 -0.113 0.000 1.024 35 V CA 0.531 62.767 62.300 -0.106 0.000 0.861 35 V CB 1.052 32.787 31.823 -0.147 0.000 0.985 35 V HN 1.144 nan 8.190 nan 0.000 0.436 36 G N 4.012 112.766 108.800 -0.077 0.000 2.270 36 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.224 36 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.224 36 G C 0.624 175.497 174.900 -0.044 0.000 1.079 36 G CA 0.345 45.409 45.100 -0.061 0.000 0.807 36 G HN 0.737 nan 8.290 nan 0.000 0.492 37 K N -0.582 119.807 120.400 -0.019 0.000 2.155 37 K HA 0.011 4.330 4.320 -0.000 0.000 0.203 37 K C 2.179 178.809 176.600 0.050 0.000 1.052 37 K CA 1.468 57.753 56.287 -0.003 0.000 0.948 37 K CB 0.003 32.486 32.500 -0.028 0.000 0.728 37 K HN 0.590 nan 8.250 nan 0.000 0.448 38 E N 0.258 120.508 120.200 0.083 0.000 2.033 38 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 38 E C 0.389 176.996 176.600 0.012 0.000 0.960 38 E CA 0.365 56.807 56.400 0.070 0.000 0.842 38 E CB -0.042 29.708 29.700 0.082 0.000 0.816 38 E HN 0.133 nan 8.360 nan 0.000 0.468 39 I N 2.388 122.950 120.570 -0.013 0.000 2.330 39 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 39 I C -2.750 173.322 176.117 -0.075 0.000 1.001 39 I CA -2.813 58.458 61.300 -0.049 0.000 1.193 39 I CB 1.279 39.241 38.000 -0.063 0.000 1.345 39 I HN -0.220 nan 8.210 nan 0.000 0.461 40 P HA -0.034 nan 4.420 nan 0.000 0.265 40 P C -0.982 176.248 177.300 -0.118 0.000 1.187 40 P CA 0.365 63.415 63.100 -0.083 0.000 0.766 40 P CB 0.212 31.864 31.700 -0.080 0.000 0.820 41 H N 4.299 123.239 119.070 -0.217 0.000 2.525 41 H HA 0.290 4.846 4.556 -0.000 0.000 0.339 41 H C -2.127 173.036 175.328 -0.275 0.000 1.109 41 H CA -2.017 53.853 56.048 -0.296 0.000 1.352 41 H CB 0.338 29.904 29.762 -0.327 0.000 1.461 41 H HN 0.238 nan 8.280 nan 0.000 0.533 42 P HA 0.044 nan 4.420 nan 0.000 0.269 42 P C -0.412 176.886 177.300 -0.003 0.000 1.215 42 P CA -0.016 62.945 63.100 -0.232 0.000 0.780 42 P CB 0.500 31.962 31.700 -0.397 0.000 0.898 43 N N 0.945 119.645 118.700 -0.001 0.000 2.725 43 N HA 0.179 4.919 4.740 -0.000 0.000 0.248 43 N C -1.271 174.359 175.510 0.200 0.000 1.402 43 N CA -0.268 52.860 53.050 0.132 0.000 0.766 43 N CB 0.288 38.838 38.487 0.106 0.000 1.223 43 N HN 0.407 nan 8.380 nan 0.000 0.515 44 T N -2.482 112.223 114.554 0.252 0.000 2.926 44 T HA 0.374 4.723 4.350 -0.000 0.000 0.289 44 T C 1.229 176.168 174.700 0.399 0.000 1.054 44 T CA -0.392 61.897 62.100 0.315 0.000 1.015 44 T CB 1.005 69.985 68.868 0.186 0.000 1.167 44 T HN 0.016 nan 8.240 nan 0.000 0.526 45 T N 0.867 115.623 114.554 0.338 0.000 2.803 45 T HA -0.072 4.277 4.350 -0.000 0.000 0.269 45 T C 1.435 176.308 174.700 0.289 0.000 1.052 45 T CA 1.877 64.158 62.100 0.303 0.000 1.136 45 T CB -0.322 68.661 68.868 0.192 0.000 0.864 45 T HN 0.744 nan 8.240 nan 0.000 0.467 46 E N -0.392 119.927 120.200 0.198 0.000 2.250 46 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 46 E C 0.774 177.396 176.600 0.038 0.000 0.986 46 E CA 0.494 56.953 56.400 0.098 0.000 0.849 46 E CB 0.196 29.938 29.700 0.070 0.000 0.797 46 E HN 0.601 nan 8.360 nan 0.000 0.482 47 H N 0.415 119.458 119.070 -0.046 0.000 3.108 47 H HA 0.221 4.776 4.556 -0.000 0.000 0.329 47 H C -1.107 174.200 175.328 -0.035 0.000 0.978 47 H CA -0.802 55.162 56.048 -0.140 0.000 1.413 47 H CB 0.433 30.149 29.762 -0.077 0.000 1.670 47 H HN 0.183 nan 8.280 nan 0.000 0.512 48 H N 3.898 123.048 119.070 0.133 0.000 3.037 48 H HA 0.186 4.742 4.556 -0.001 0.000 0.336 48 H C -1.318 173.923 175.328 -0.145 0.000 1.323 48 H CA -1.059 54.938 56.048 -0.084 0.000 1.159 48 H CB 1.015 30.567 29.762 -0.350 0.000 1.882 48 H HN 0.289 nan 8.280 nan 0.000 0.535 49 I N 2.723 123.278 120.570 -0.025 0.000 2.416 49 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 49 I C 1.573 177.900 176.117 0.351 0.000 1.051 49 I CA -0.219 61.077 61.300 -0.007 0.000 1.375 49 I CB 1.055 38.974 38.000 -0.135 0.000 1.407 49 I HN 0.593 nan 8.210 nan 0.000 0.516 50 R N 5.465 126.144 120.500 0.299 0.000 2.100 50 R HA 0.028 4.368 4.340 -0.000 0.000 0.220 50 R C -0.340 176.209 176.300 0.415 0.000 1.091 50 R CA 1.025 57.389 56.100 0.439 0.000 0.986 50 R CB 0.039 30.633 30.300 0.490 0.000 0.888 50 R HN 0.744 nan 8.270 nan 0.000 0.444 51 Y N -2.913 117.556 120.300 0.282 0.000 2.741 51 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 51 Y C -1.388 174.609 175.900 0.161 0.000 1.226 51 Y CA -1.627 56.444 58.100 -0.049 0.000 1.072 51 Y CB 0.914 39.353 38.460 -0.036 0.000 1.331 51 Y HN -0.206 nan 8.280 nan 0.000 0.453 52 I N 1.730 122.521 120.570 0.369 0.000 2.569 52 I HA 0.397 4.566 4.170 -0.000 0.000 0.290 52 I C -1.187 175.210 176.117 0.466 0.000 1.088 52 I CA -0.652 60.922 61.300 0.456 0.000 1.047 52 I CB 2.347 40.633 38.000 0.477 0.000 1.237 52 I HN 0.684 nan 8.210 nan 0.000 0.421 53 E N 5.160 125.613 120.200 0.422 0.000 2.227 53 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 53 E C -1.485 175.127 176.600 0.019 0.000 0.907 53 E CA -0.923 55.595 56.400 0.197 0.000 0.786 53 E CB 3.225 33.065 29.700 0.233 0.000 1.191 53 E HN 0.228 nan 8.360 nan 0.000 0.411 54 L N 2.839 123.805 121.223 -0.429 0.000 2.362 54 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 54 L C -1.842 174.752 176.870 -0.460 0.000 0.998 54 L CA -0.383 54.177 54.840 -0.466 0.000 0.820 54 L CB 0.727 42.117 42.059 -1.115 0.000 1.270 54 L HN 0.467 nan 8.230 nan 0.000 0.415 55 Y N 4.293 124.616 120.300 0.039 0.000 2.562 55 Y HA 0.663 5.212 4.550 -0.001 0.000 0.343 55 Y C -1.025 175.076 175.900 0.335 0.000 1.025 55 Y CA -0.598 57.603 58.100 0.168 0.000 1.082 55 Y CB 2.058 40.611 38.460 0.155 0.000 1.264 55 Y HN 0.483 nan 8.280 nan 0.000 0.478 56 F N 3.323 123.461 119.950 0.312 0.000 2.617 56 F HA 0.525 5.052 4.527 -0.001 0.000 0.325 56 F C -2.181 173.776 175.800 0.261 0.000 1.179 56 F CA -1.520 56.624 58.000 0.239 0.000 0.965 56 F CB 1.098 40.179 39.000 0.136 0.000 1.232 56 F HN 0.330 nan 8.300 nan 0.000 0.461 57 L N 9.366 130.577 121.223 -0.020 0.000 2.283 57 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 57 L C -2.585 173.943 176.870 -0.570 0.000 1.033 57 L CA -2.204 52.496 54.840 -0.233 0.000 0.848 57 L CB 0.681 42.798 42.059 0.097 0.000 1.226 57 L HN 0.332 nan 8.230 nan 0.000 0.429 58 P HA 0.022 nan 4.420 nan 0.000 0.269 58 P C -0.824 176.352 177.300 -0.207 0.000 1.209 58 P CA -0.185 62.553 63.100 -0.603 0.000 0.776 58 P CB 0.414 31.895 31.700 -0.366 0.000 0.876 59 E N 1.793 121.952 120.200 -0.068 0.000 2.558 59 E HA 0.128 4.478 4.350 -0.000 0.000 0.255 59 E C 1.136 177.716 176.600 -0.034 0.000 0.968 59 E CA 0.976 57.362 56.400 -0.023 0.000 0.939 59 E CB -0.751 28.963 29.700 0.023 0.000 0.921 59 E HN 0.764 nan 8.360 nan 0.000 0.477 60 G N 3.499 112.274 108.800 -0.043 0.000 2.184 60 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 60 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 60 G C 0.017 174.875 174.900 -0.070 0.000 0.975 60 G CA 0.529 45.602 45.100 -0.046 0.000 0.642 60 G HN 0.601 nan 8.290 nan 0.000 0.536 61 E N -0.480 119.661 120.200 -0.098 0.000 2.254 61 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 61 E C 0.520 176.988 176.600 -0.220 0.000 1.051 61 E CA -0.859 55.466 56.400 -0.125 0.000 0.902 61 E CB 0.513 30.151 29.700 -0.104 0.000 1.168 61 E HN 0.131 nan 8.360 nan 0.000 0.423 62 N N 0.100 118.592 118.700 -0.347 0.000 2.322 62 N HA 0.105 4.845 4.740 -0.000 0.000 0.181 62 N C -0.577 174.412 175.510 -0.869 0.000 1.088 62 N CA 0.407 53.069 53.050 -0.646 0.000 0.885 62 N CB 0.516 38.458 38.487 -0.908 0.000 1.013 62 N HN 0.259 nan 8.380 nan 0.000 0.472 63 F N 0.501 120.308 119.950 -0.239 0.000 2.467 63 F HA 0.383 4.910 4.527 0.000 0.000 0.336 63 F C 0.440 175.928 175.800 -0.520 0.000 1.123 63 F CA -1.075 56.730 58.000 -0.325 0.000 0.964 63 F CB 1.742 40.559 39.000 -0.304 0.000 1.136 63 F HN -0.352 nan 8.300 nan 0.000 0.447 64 V N 4.817 124.602 119.914 -0.215 0.000 2.775 64 V HA 0.255 4.375 4.120 -0.000 0.000 0.299 64 V C -0.981 174.990 176.094 -0.206 0.000 1.062 64 V CA -0.352 61.825 62.300 -0.205 0.000 1.063 64 V CB 0.869 32.633 31.823 -0.098 0.000 0.994 64 V HN 0.632 nan 8.190 nan 0.000 0.483 65 Y N 3.986 124.373 120.300 0.144 0.000 2.377 65 Y HA 0.423 4.973 4.550 -0.001 0.000 0.339 65 Y C 0.272 176.267 175.900 0.158 0.000 1.011 65 Y CA -0.496 57.688 58.100 0.140 0.000 1.093 65 Y CB 1.594 40.121 38.460 0.112 0.000 1.201 65 Y HN 0.568 nan 8.280 nan 0.000 0.455 66 Q N 2.130 122.062 119.800 0.221 0.000 2.295 66 Q HA 0.220 4.560 4.340 -0.000 0.000 0.259 66 Q C -0.152 175.790 176.000 -0.098 0.000 0.976 66 Q CA -0.188 55.520 55.803 -0.159 0.000 0.923 66 Q CB 1.139 29.758 28.738 -0.199 0.000 1.185 66 Q HN 0.813 nan 8.270 nan 0.000 0.410 67 V N 3.057 122.858 119.914 -0.188 0.000 2.599 67 V HA 0.262 4.382 4.120 -0.000 0.000 0.245 67 V C 0.820 176.847 176.094 -0.111 0.000 1.046 67 V CA 1.272 63.503 62.300 -0.114 0.000 1.065 67 V CB 0.396 32.122 31.823 -0.161 0.000 0.703 67 V HN 0.892 nan 8.190 nan 0.000 0.464 68 G N -0.565 108.099 108.800 -0.226 0.000 2.506 68 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 68 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 68 G C -1.574 173.398 174.900 0.120 0.000 1.425 68 G CA -0.747 44.396 45.100 0.071 0.000 0.788 68 G HN 0.136 nan 8.290 nan 0.000 0.490 69 R N -0.299 120.353 120.500 0.253 0.000 2.522 69 R HA 0.629 4.969 4.340 -0.000 0.000 0.283 69 R C -1.900 174.451 176.300 0.085 0.000 1.074 69 R CA -0.538 55.646 56.100 0.140 0.000 0.925 69 R CB 2.246 32.515 30.300 -0.051 0.000 1.205 69 R HN 0.471 nan 8.270 nan 0.000 0.436 70 V N 3.800 123.732 119.914 0.030 0.000 2.444 70 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 70 V C -0.523 175.296 176.094 -0.458 0.000 1.022 70 V CA -0.756 61.417 62.300 -0.211 0.000 0.850 70 V CB 1.671 33.334 31.823 -0.267 0.000 0.992 70 V HN 0.787 nan 8.190 nan 0.000 0.426 71 E N 4.360 124.349 120.200 -0.352 0.000 2.156 71 E HA 0.488 4.837 4.350 -0.000 0.000 0.279 71 E C -1.346 175.068 176.600 -0.309 0.000 0.965 71 E CA -0.372 55.852 56.400 -0.293 0.000 0.789 71 E CB 1.654 31.311 29.700 -0.072 0.000 1.098 71 E HN 0.585 nan 8.360 nan 0.000 0.397 72 F N 1.733 121.789 119.950 0.178 0.000 2.350 72 F HA 0.151 4.679 4.527 0.000 0.000 0.365 72 F C 1.537 177.368 175.800 0.051 0.000 1.122 72 F CA -0.606 57.456 58.000 0.103 0.000 1.139 72 F CB 0.954 40.053 39.000 0.165 0.000 1.220 72 F HN 0.446 nan 8.300 nan 0.000 0.499 73 T N -0.729 113.838 114.554 0.020 0.000 3.040 73 T HA 0.446 4.795 4.350 -0.000 0.000 0.250 73 T C 0.519 174.978 174.700 -0.403 0.000 1.058 73 T CA -0.072 61.964 62.100 -0.105 0.000 0.988 73 T CB 0.236 69.090 68.868 -0.024 0.000 0.993 73 T HN 0.465 nan 8.240 nan 0.000 0.519 74 A N 1.544 124.022 122.820 -0.570 0.000 2.288 74 A HA 0.631 4.951 4.320 -0.000 0.000 0.320 74 A C -0.254 176.827 177.584 -0.838 0.000 1.217 74 A CA -0.771 50.940 52.037 -0.543 0.000 0.840 74 A CB 0.450 19.273 19.000 -0.295 0.000 1.179 74 A HN 0.565 nan 8.150 nan 0.000 0.504 75 H N 2.174 121.111 119.070 -0.221 0.000 2.767 75 H HA 0.294 4.850 4.556 -0.001 0.000 0.235 75 H C 1.268 176.420 175.328 -0.294 0.000 1.256 75 H CA 0.260 56.209 56.048 -0.166 0.000 0.957 75 H CB 0.590 30.220 29.762 -0.220 0.000 2.117 75 H HN 1.300 nan 8.280 nan 0.000 0.602 76 G N 1.760 110.106 108.800 -0.757 0.000 2.225 76 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 76 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 76 G C 0.513 175.288 174.900 -0.208 0.000 0.988 76 G CA 0.395 45.074 45.100 -0.701 0.000 0.625 76 G HN 0.505 nan 8.290 nan 0.000 0.527 77 E N 1.112 121.249 120.200 -0.106 0.000 2.413 77 E HA 0.487 4.837 4.350 -0.000 0.000 0.263 77 E C 0.181 176.750 176.600 -0.051 0.000 1.015 77 E CA 0.671 57.053 56.400 -0.029 0.000 0.916 77 E CB 1.418 31.126 29.700 0.014 0.000 0.947 77 E HN 1.284 nan 8.360 nan 0.000 0.440 78 S N 0.346 116.033 115.700 -0.020 0.000 2.643 78 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 78 S C 0.722 175.321 174.600 -0.002 0.000 1.166 78 S CA -0.293 57.895 58.200 -0.020 0.000 0.815 78 S CB 0.712 63.895 63.200 -0.027 0.000 1.139 78 S HN 0.675 nan 8.310 nan 0.000 0.472 79 V N -0.005 119.908 119.914 -0.002 0.000 3.026 79 V HA 0.083 4.202 4.120 -0.000 0.000 0.265 79 V C 1.180 177.279 176.094 0.008 0.000 1.121 79 V CA 1.675 63.977 62.300 0.004 0.000 1.142 79 V CB -1.285 30.539 31.823 0.002 0.000 0.730 79 V HN 0.734 nan 8.190 nan 0.000 0.503 80 N N 1.319 120.024 118.700 0.007 0.000 2.336 80 N HA 0.408 5.148 4.740 -0.000 0.000 0.189 80 N C 0.823 176.344 175.510 0.019 0.000 1.113 80 N CA 1.055 54.112 53.050 0.012 0.000 0.858 80 N CB 0.925 39.419 38.487 0.011 0.000 0.970 80 N HN 0.844 nan 8.380 nan 0.000 0.471 81 G N 0.687 109.499 108.800 0.020 0.000 2.423 81 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.684 81 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.684 81 G C -3.141 171.782 174.900 0.038 0.000 1.309 81 G CA -1.121 43.997 45.100 0.030 0.000 0.950 81 G HN -0.094 nan 8.290 nan 0.000 0.587 82 P HA 0.202 nan 4.420 nan 0.000 0.269 82 P C 0.318 177.671 177.300 0.089 0.000 1.209 82 P CA 0.523 63.667 63.100 0.073 0.000 0.776 82 P CB -0.006 31.744 31.700 0.083 0.000 0.876 83 N N -0.472 118.300 118.700 0.120 0.000 2.725 83 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 83 N C 0.321 175.916 175.510 0.142 0.000 1.031 83 N CA 1.179 54.346 53.050 0.195 0.000 0.720 83 N CB -1.936 36.682 38.487 0.217 0.000 0.930 83 N HN 0.659 nan 8.380 nan 0.000 0.543 84 T N -6.005 108.587 114.554 0.063 0.000 3.016 84 T HA 0.146 4.495 4.350 -0.000 0.000 0.271 84 T C 1.521 176.228 174.700 0.011 0.000 0.968 84 T CA 0.254 62.382 62.100 0.047 0.000 0.891 84 T CB 0.211 69.098 68.868 0.031 0.000 1.149 84 T HN 0.264 nan 8.240 nan 0.000 0.524 85 S N 1.851 117.521 115.700 -0.051 0.000 2.461 85 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 85 S C 1.066 175.624 174.600 -0.070 0.000 1.005 85 S CA 1.068 59.216 58.200 -0.086 0.000 0.942 85 S CB -0.628 62.478 63.200 -0.157 0.000 0.776 85 S HN 0.494 nan 8.310 nan 0.000 0.514 86 D N -0.679 119.703 120.400 -0.031 0.000 3.041 86 D HA -0.145 4.495 4.640 -0.000 0.000 0.220 86 D C -0.983 175.331 176.300 0.023 0.000 1.157 86 D CA 0.880 54.942 54.000 0.105 0.000 0.876 86 D CB -1.658 39.189 40.800 0.078 0.000 1.107 86 D HN 0.372 nan 8.370 nan 0.000 0.422 87 V N 1.882 121.645 119.914 -0.251 0.000 2.380 87 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 87 V C -0.499 175.319 176.094 -0.460 0.000 1.015 87 V CA -0.622 61.548 62.300 -0.218 0.000 0.834 87 V CB 0.958 32.674 31.823 -0.178 0.000 1.009 87 V HN 0.102 nan 8.190 nan 0.000 0.428 88 Y N 1.387 121.660 120.300 -0.044 0.000 2.425 88 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 88 Y C 0.595 176.454 175.900 -0.067 0.000 0.969 88 Y CA -0.843 57.224 58.100 -0.056 0.000 1.052 88 Y CB 2.377 40.831 38.460 -0.010 0.000 1.215 88 Y HN 0.438 nan 8.280 nan 0.000 0.451 89 T N 3.556 118.129 114.554 0.032 0.000 2.743 89 T HA 0.239 4.589 4.350 -0.000 0.000 0.292 89 T C -0.342 174.356 174.700 -0.004 0.000 0.972 89 T CA -0.905 61.212 62.100 0.028 0.000 0.967 89 T CB 0.385 69.283 68.868 0.049 0.000 0.926 89 T HN 0.352 nan 8.240 nan 0.000 0.459 90 E N 4.378 124.533 120.200 -0.076 0.000 2.373 90 E HA 0.139 4.489 4.350 -0.000 0.000 0.267 90 E C -1.961 174.265 176.600 -0.623 0.000 1.032 90 E CA -2.538 53.731 56.400 -0.217 0.000 0.889 90 E CB 0.682 30.298 29.700 -0.139 0.000 0.984 90 E HN 0.338 nan 8.360 nan 0.000 0.425 91 P HA 0.184 nan 4.420 nan 0.000 0.231 91 P C -0.418 176.426 177.300 -0.761 0.000 1.756 91 P CA 0.321 62.552 63.100 -1.448 0.000 0.990 91 P CB -0.431 30.848 31.700 -0.701 0.000 1.973 92 I N 0.992 121.231 120.570 -0.551 0.000 2.439 92 I HA 0.543 4.713 4.170 -0.000 0.000 0.285 92 I C -0.064 176.126 176.117 0.121 0.000 1.021 92 I CA -0.904 60.318 61.300 -0.129 0.000 1.091 92 I CB 2.184 40.146 38.000 -0.064 0.000 1.242 92 I HN 0.053 nan 8.210 nan 0.000 0.439 93 A N 6.190 129.080 122.820 0.117 0.000 2.343 93 A HA 0.793 5.112 4.320 -0.000 0.000 0.316 93 A C -1.628 175.810 177.584 -0.242 0.000 1.104 93 A CA -0.336 51.728 52.037 0.046 0.000 0.768 93 A CB 0.791 19.885 19.000 0.155 0.000 1.213 93 A HN 0.594 nan 8.150 nan 0.000 0.456 94 Y N 0.465 120.552 120.300 -0.355 0.000 2.429 94 Y HA 0.677 5.227 4.550 -0.001 0.000 0.342 94 Y C -0.828 174.750 175.900 -0.537 0.000 1.004 94 Y CA -0.274 57.672 58.100 -0.257 0.000 1.075 94 Y CB 2.129 40.518 38.460 -0.118 0.000 1.214 94 Y HN 0.591 nan 8.280 nan 0.000 0.455 95 F N 1.687 121.738 119.950 0.169 0.000 2.557 95 F HA 0.542 5.069 4.527 -0.001 0.000 0.316 95 F C -0.933 174.911 175.800 0.073 0.000 1.141 95 F CA -1.175 56.878 58.000 0.088 0.000 0.922 95 F CB 1.516 40.537 39.000 0.034 0.000 1.194 95 F HN 0.003 nan 8.300 nan 0.000 0.443 96 V N 4.943 124.980 119.914 0.205 0.000 2.311 96 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 96 V C -0.547 175.599 176.094 0.087 0.000 1.022 96 V CA -0.544 61.828 62.300 0.119 0.000 0.830 96 V CB 1.293 33.158 31.823 0.070 0.000 1.012 96 V HN 0.599 nan 8.190 nan 0.000 0.452 97 L N 4.829 126.080 121.223 0.047 0.000 2.307 97 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 97 L C -0.221 176.632 176.870 -0.029 0.000 1.023 97 L CA -0.237 54.599 54.840 -0.008 0.000 0.810 97 L CB 1.384 43.396 42.059 -0.079 0.000 1.231 97 L HN 0.549 nan 8.230 nan 0.000 0.423 98 K N 3.433 123.821 120.400 -0.021 0.000 2.292 98 K HA 0.574 4.893 4.320 -0.000 0.000 0.270 98 K C -1.021 175.568 176.600 -0.018 0.000 1.062 98 K CA -0.182 56.095 56.287 -0.017 0.000 0.916 98 K CB 0.758 33.254 32.500 -0.006 0.000 1.166 98 K HN 0.818 nan 8.250 nan 0.000 0.458 99 T N 2.162 116.700 114.554 -0.026 0.000 2.886 99 T HA 0.259 4.609 4.350 -0.000 0.000 0.330 99 T C -0.465 174.238 174.700 0.004 0.000 1.488 99 T CA -0.667 61.435 62.100 0.002 0.000 1.054 99 T CB 1.163 70.043 68.868 0.020 0.000 1.348 99 T HN 0.610 nan 8.240 nan 0.000 0.489 100 K N 1.176 121.600 120.400 0.039 0.000 2.358 100 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 100 K C 0.414 177.055 176.600 0.069 0.000 1.030 100 K CA -0.127 56.184 56.287 0.039 0.000 1.097 100 K CB 0.534 33.056 32.500 0.037 0.000 0.862 100 K HN 0.352 nan 8.250 nan 0.000 0.534 101 K N 1.413 121.888 120.400 0.124 0.000 2.107 101 K HA 0.159 4.479 4.320 -0.000 0.000 0.251 101 K C 0.122 176.864 176.600 0.237 0.000 1.012 101 K CA -0.115 56.291 56.287 0.198 0.000 0.920 101 K CB 0.689 33.365 32.500 0.294 0.000 1.033 101 K HN -0.211 nan 8.250 nan 0.000 0.478 102 K N 0.274 120.815 120.400 0.236 0.000 2.306 102 K HA 0.682 5.002 4.320 -0.000 0.000 0.236 102 K C 0.194 176.986 176.600 0.320 0.000 1.013 102 K CA -0.856 55.556 56.287 0.209 0.000 0.857 102 K CB 1.831 34.397 32.500 0.109 0.000 1.214 102 K HN 0.875 nan 8.250 nan 0.000 0.449 103 G N 0.123 109.098 108.800 0.291 0.000 2.513 103 G HA2 0.075 4.035 3.960 -0.000 0.000 0.182 103 G HA3 0.075 4.035 3.960 -0.000 0.000 0.182 103 G C -1.618 173.399 174.900 0.196 0.000 1.190 103 G CA -0.621 44.625 45.100 0.243 0.000 0.987 103 G HN 0.352 nan 8.290 nan 0.000 0.479 104 K N 0.250 120.749 120.400 0.165 0.000 2.345 104 K HA 0.717 5.036 4.320 -0.000 0.000 0.255 104 K C -1.014 175.580 176.600 -0.011 0.000 0.934 104 K CA -0.643 55.616 56.287 -0.046 0.000 0.801 104 K CB 1.541 33.881 32.500 -0.266 0.000 1.137 104 K HN 0.382 nan 8.250 nan 0.000 0.424 105 L N 4.562 125.702 121.223 -0.139 0.000 2.317 105 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 105 L C -1.148 175.617 176.870 -0.175 0.000 1.024 105 L CA -0.943 53.874 54.840 -0.038 0.000 0.810 105 L CB 0.867 42.882 42.059 -0.073 0.000 1.240 105 L HN 0.585 nan 8.230 nan 0.000 0.427 106 Y N 1.317 121.713 120.300 0.159 0.000 2.462 106 Y HA 0.710 5.260 4.550 0.000 0.000 0.346 106 Y C 0.118 176.135 175.900 0.194 0.000 0.976 106 Y CA -0.883 57.310 58.100 0.155 0.000 1.044 106 Y CB 2.053 40.589 38.460 0.126 0.000 1.230 106 Y HN 0.537 nan 8.280 nan 0.000 0.455 107 A N 2.936 125.951 122.820 0.326 0.000 2.342 107 A HA 0.811 5.131 4.320 -0.000 0.000 0.323 107 A C -1.936 175.837 177.584 0.316 0.000 1.125 107 A CA -0.662 51.545 52.037 0.284 0.000 0.785 107 A CB 1.228 20.348 19.000 0.200 0.000 1.221 107 A HN 0.656 nan 8.150 nan 0.000 0.463 108 L N 2.541 123.981 121.223 0.362 0.000 2.406 108 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 108 L C -0.136 176.958 176.870 0.372 0.000 0.980 108 L CA 0.139 55.188 54.840 0.349 0.000 0.831 108 L CB 1.903 44.180 42.059 0.363 0.000 1.253 108 L HN 0.807 nan 8.230 nan 0.000 0.406 109 S N 3.427 119.312 115.700 0.308 0.000 2.566 109 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 109 S C -1.200 173.484 174.600 0.140 0.000 1.083 109 S CA -0.654 57.665 58.200 0.198 0.000 0.978 109 S CB 1.710 65.037 63.200 0.211 0.000 1.073 109 S HN 0.555 nan 8.310 nan 0.000 0.491 110 Y N 0.961 121.052 120.300 -0.350 0.000 2.338 110 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 110 Y C -0.516 175.330 175.900 -0.090 0.000 0.968 110 Y CA -1.263 56.686 58.100 -0.252 0.000 1.123 110 Y CB 1.196 39.314 38.460 -0.570 0.000 1.165 110 Y HN 1.118 nan 8.280 nan 0.000 0.452 111 C N 7.638 126.655 119.300 -0.472 0.000 2.350 111 C HA 0.248 4.708 4.460 -0.000 0.000 0.348 111 C C 1.485 175.996 174.990 -0.798 0.000 1.260 111 C CA -0.298 58.508 59.018 -0.353 0.000 1.966 111 C CB -0.253 27.553 27.740 0.110 0.000 2.380 111 C HN 1.038 nan 8.230 nan 0.000 0.535 112 N N 4.156 122.535 118.700 -0.535 0.000 2.364 112 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 112 N C 0.941 176.253 175.510 -0.330 0.000 1.022 112 N CA 2.296 55.076 53.050 -0.450 0.000 0.883 112 N CB -0.309 37.911 38.487 -0.444 0.000 0.965 112 N HN 0.911 nan 8.380 nan 0.000 0.438 113 I N -5.370 114.986 120.570 -0.357 0.000 4.439 113 I HA 0.318 4.488 4.170 -0.000 0.000 0.331 113 I C 0.280 176.243 176.117 -0.257 0.000 1.345 113 I CA -0.390 60.705 61.300 -0.343 0.000 1.193 113 I CB -0.035 37.648 38.000 -0.527 0.000 1.221 113 I HN -0.118 nan 8.210 nan 0.000 0.429 114 H N 1.886 120.923 119.070 -0.055 0.000 2.528 114 H HA 0.516 5.072 4.556 -0.000 0.000 0.282 114 H C 1.177 176.590 175.328 0.142 0.000 1.097 114 H CA 0.110 56.208 56.048 0.083 0.000 1.121 114 H CB 0.672 30.549 29.762 0.191 0.000 1.590 114 H HN 0.546 nan 8.280 nan 0.000 0.553 115 G N 1.042 109.903 108.800 0.102 0.000 2.645 115 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 115 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 115 G C -0.492 174.524 174.900 0.194 0.000 1.331 115 G CA -0.583 44.592 45.100 0.125 0.000 0.890 115 G HN 0.175 nan 8.290 nan 0.000 0.572 116 L N -0.817 120.490 121.223 0.140 0.000 2.334 116 L HA 0.696 5.035 4.340 -0.000 0.000 0.277 116 L C -0.179 176.627 176.870 -0.106 0.000 1.075 116 L CA -0.454 54.489 54.840 0.172 0.000 0.804 116 L CB 1.194 43.343 42.059 0.150 0.000 1.174 116 L HN 0.580 nan 8.230 nan 0.000 0.438 117 W N 1.285 122.646 121.300 0.102 0.000 2.936 117 W HA 0.540 5.200 4.660 -0.001 0.000 0.338 117 W C -0.404 176.188 176.519 0.120 0.000 1.121 117 W CA -0.449 56.953 57.345 0.096 0.000 1.209 117 W CB 1.683 31.205 29.460 0.104 0.000 1.420 117 W HN 0.454 nan 8.180 nan 0.000 0.516 118 E N 1.449 121.844 120.200 0.325 0.000 2.433 118 E HA 0.779 5.129 4.350 -0.000 0.000 0.273 118 E C -1.360 175.400 176.600 0.267 0.000 0.950 118 E CA -1.025 55.531 56.400 0.260 0.000 0.796 118 E CB 2.605 32.409 29.700 0.172 0.000 1.330 118 E HN 0.244 nan 8.360 nan 0.000 0.455 119 N N -0.413 118.432 118.700 0.241 0.000 3.322 119 N HA 0.218 4.958 4.740 -0.000 0.000 0.233 119 N C -2.166 173.457 175.510 0.187 0.000 1.399 119 N CA -0.317 52.861 53.050 0.214 0.000 0.894 119 N CB 1.881 40.487 38.487 0.199 0.000 1.440 119 N HN 0.772 nan 8.380 nan 0.000 0.503 120 E N -0.421 119.855 120.200 0.127 0.000 2.423 120 E HA 0.700 5.050 4.350 -0.000 0.000 0.280 120 E C -1.689 174.917 176.600 0.009 0.000 1.030 120 E CA -0.887 55.521 56.400 0.013 0.000 0.812 120 E CB 2.194 31.836 29.700 -0.096 0.000 1.313 120 E HN 0.236 nan 8.360 nan 0.000 0.456 121 V N 0.459 120.347 119.914 -0.043 0.000 3.120 121 V HA 0.420 4.539 4.120 -0.000 0.000 0.303 121 V C -1.126 174.968 176.094 -0.000 0.000 1.238 121 V CA -0.357 61.963 62.300 0.033 0.000 1.008 121 V CB 2.568 34.464 31.823 0.120 0.000 1.064 121 V HN 0.897 nan 8.190 nan 0.000 0.434 122 T N 5.552 120.139 114.554 0.054 0.000 2.869 122 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 122 T C -0.482 174.261 174.700 0.073 0.000 0.987 122 T CA 0.164 62.291 62.100 0.044 0.000 1.109 122 T CB 0.804 69.710 68.868 0.062 0.000 0.932 122 T HN 0.578 nan 8.240 nan 0.000 0.518 123 L N 4.394 125.598 121.223 -0.031 0.000 2.264 123 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 123 L C -0.033 176.812 176.870 -0.041 0.000 1.039 123 L CA -0.137 54.564 54.840 -0.232 0.000 0.829 123 L CB 0.347 42.164 42.059 -0.404 0.000 1.211 123 L HN 0.572 nan 8.230 nan 0.000 0.427 124 E N 0.000 120.251 120.200 0.085 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.464 56.400 0.107 0.000 0.976 124 E CB 0.000 29.789 29.700 0.148 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440