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 2qao_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.194 176.117 0.129 0.000 1.063 2 I CA 0.000 61.365 61.300 0.108 0.000 1.566 2 I CB 0.000 38.039 38.000 0.065 0.000 1.214 3 Q N 2.423 122.317 119.800 0.158 0.000 2.873 3 Q HA -0.109 4.231 4.340 0.000 0.000 0.029 3 Q C -0.522 175.522 176.000 0.074 0.000 1.603 3 Q CA 0.749 56.633 55.803 0.135 0.000 0.223 3 Q CB 0.463 29.331 28.738 0.217 0.000 2.716 3 Q HN 0.612 nan 8.270 nan 0.000 0.315 4 E N 1.846 122.078 120.200 0.053 0.000 2.478 4 E HA -0.117 4.233 4.350 0.000 0.000 0.262 4 E C 0.845 177.466 176.600 0.034 0.000 1.243 4 E CA 0.725 57.144 56.400 0.033 0.000 1.039 4 E CB 0.111 29.826 29.700 0.025 0.000 0.983 4 E HN 0.606 nan 8.360 nan 0.000 0.479 5 Q N -1.158 118.655 119.800 0.022 0.000 1.802 5 Q HA -0.264 4.076 4.340 0.000 0.000 0.387 5 Q C -0.296 175.716 176.000 0.019 0.000 0.822 5 Q CA 1.812 57.626 55.803 0.018 0.000 0.840 5 Q CB -2.193 26.556 28.738 0.020 0.000 3.553 5 Q HN 0.815 nan 8.270 nan 0.000 0.735 6 T N 0.562 115.127 114.554 0.018 0.000 1.726 6 T HA -0.143 4.207 4.350 0.000 0.000 0.622 6 T C -0.003 174.701 174.700 0.007 0.000 0.932 6 T CA 0.730 62.839 62.100 0.015 0.000 3.307 6 T CB -0.671 68.212 68.868 0.024 0.000 1.917 6 T HN 0.322 nan 8.240 nan 0.000 0.408 7 M N 3.761 123.362 119.600 0.002 0.000 2.194 7 M HA 0.333 4.813 4.480 0.000 0.000 0.347 7 M C 0.032 176.327 176.300 -0.008 0.000 1.439 7 M CA -0.154 55.144 55.300 -0.004 0.000 1.131 7 M CB -0.052 32.545 32.600 -0.006 0.000 1.733 7 M HN 0.448 nan 8.290 nan 0.000 0.467 8 L N 4.135 125.351 121.223 -0.012 0.000 2.342 8 L HA 0.562 4.902 4.340 0.000 0.000 0.271 8 L C 0.341 177.195 176.870 -0.027 0.000 1.008 8 L CA -0.883 53.945 54.840 -0.020 0.000 0.818 8 L CB 0.495 42.541 42.059 -0.022 0.000 1.296 8 L HN 0.509 nan 8.230 nan 0.000 0.427 9 N N 0.432 119.111 118.700 -0.036 0.000 2.347 9 N HA 0.406 5.146 4.740 0.000 0.000 0.253 9 N C -0.735 174.749 175.510 -0.042 0.000 1.274 9 N CA -0.531 52.493 53.050 -0.044 0.000 0.941 9 N CB 0.988 39.444 38.487 -0.053 0.000 1.200 9 N HN 0.351 nan 8.380 nan 0.000 0.514 10 V N -0.013 119.875 119.914 -0.044 0.000 2.398 10 V HA 0.405 4.525 4.120 0.000 0.000 0.286 10 V C 0.958 177.058 176.094 0.010 0.000 1.026 10 V CA -0.724 61.564 62.300 -0.020 0.000 0.868 10 V CB 0.905 32.722 31.823 -0.010 0.000 0.982 10 V HN 0.874 nan 8.190 nan 0.000 0.443 11 A N 3.449 126.291 122.820 0.037 0.000 2.251 11 A HA 0.228 4.548 4.320 0.000 0.000 0.209 11 A C 0.615 178.364 177.584 0.276 0.000 1.187 11 A CA 0.580 52.683 52.037 0.110 0.000 0.823 11 A CB -0.511 18.491 19.000 0.003 0.000 0.846 11 A HN 0.981 nan 8.150 nan 0.000 0.486 12 D N -1.559 118.986 120.400 0.241 0.000 2.450 12 D HA 0.447 5.087 4.640 0.000 0.000 0.238 12 D C -0.239 176.307 176.300 0.410 0.000 1.020 12 D CA -0.747 53.409 54.000 0.260 0.000 1.010 12 D CB 0.427 41.276 40.800 0.083 0.000 1.342 12 D HN 0.185 nan 8.370 nan 0.000 0.530 13 N N -0.336 118.617 118.700 0.422 0.000 2.379 13 N HA 0.388 5.128 4.740 0.000 0.000 0.260 13 N C -0.934 174.662 175.510 0.144 0.000 1.254 13 N CA 0.115 53.380 53.050 0.357 0.000 0.958 13 N CB 0.610 39.305 38.487 0.346 0.000 1.208 13 N HN 1.041 nan 8.380 nan 0.000 0.532 14 S N -2.749 113.008 115.700 0.094 0.000 3.025 14 S HA 0.105 4.575 4.470 0.000 0.000 0.857 14 S C 0.549 175.168 174.600 0.031 0.000 0.978 14 S CA 0.336 58.565 58.200 0.049 0.000 1.339 14 S CB -2.058 61.168 63.200 0.044 0.000 0.955 14 S HN 2.397 nan 8.310 nan 0.000 0.248 15 G N 2.078 110.886 108.800 0.014 0.000 2.314 15 G HA2 0.211 4.171 3.960 0.000 0.000 0.292 15 G HA3 0.211 4.171 3.960 0.000 0.000 0.292 15 G C 0.793 175.689 174.900 -0.006 0.000 1.059 15 G CA 0.781 45.883 45.100 0.004 0.000 0.982 15 G HN 2.362 nan 8.290 nan 0.000 0.505 16 A N 0.065 122.873 122.820 -0.019 0.000 2.275 16 A HA 0.781 5.101 4.320 0.000 0.000 0.276 16 A C 1.373 178.929 177.584 -0.047 0.000 1.232 16 A CA 1.185 53.194 52.037 -0.047 0.000 0.814 16 A CB 0.153 19.103 19.000 -0.083 0.000 1.145 16 A HN 1.608 nan 8.150 nan 0.000 0.508 17 R N -2.288 118.173 120.500 -0.065 0.000 3.538 17 R HA -0.171 4.169 4.340 0.000 0.000 0.602 17 R C -0.356 175.922 176.300 -0.037 0.000 0.241 17 R CA 0.958 57.026 56.100 -0.053 0.000 1.856 17 R CB -0.564 29.709 30.300 -0.046 0.000 0.926 17 R HN 0.891 nan 8.270 nan 0.000 0.600 18 R N -0.056 120.425 120.500 -0.032 0.000 2.466 18 R HA 0.008 4.348 4.340 0.000 0.000 0.272 18 R C 0.187 176.476 176.300 -0.018 0.000 0.924 18 R CA 1.227 57.313 56.100 -0.023 0.000 1.107 18 R CB -0.174 30.114 30.300 -0.019 0.000 0.853 18 R HN 0.470 nan 8.270 nan 0.000 0.430 19 V N 0.165 120.070 119.914 -0.015 0.000 2.817 19 V HA 0.408 4.528 4.120 0.000 0.000 0.303 19 V C -0.473 175.617 176.094 -0.007 0.000 1.151 19 V CA -1.168 61.126 62.300 -0.010 0.000 0.929 19 V CB 1.973 33.790 31.823 -0.010 0.000 1.030 19 V HN 0.799 nan 8.190 nan 0.000 0.427 20 M N 5.057 124.655 119.600 -0.003 0.000 2.233 20 M HA 0.614 5.094 4.480 0.000 0.000 0.355 20 M C -0.029 176.273 176.300 0.003 0.000 1.191 20 M CA -0.285 55.015 55.300 0.000 0.000 1.101 20 M CB 1.115 33.716 32.600 0.002 0.000 1.592 20 M HN 1.103 nan 8.290 nan 0.000 0.461 21 C N 7.749 127.053 119.300 0.007 0.000 2.289 21 C HA 0.397 4.857 4.460 0.000 0.000 0.340 21 C C 1.147 176.144 174.990 0.011 0.000 1.152 21 C CA -0.714 58.310 59.018 0.010 0.000 1.650 21 C CB -1.888 25.861 27.740 0.015 0.000 2.203 21 C HN 0.987 nan 8.230 nan 0.000 0.511 22 I N 1.741 122.316 120.570 0.008 0.000 3.810 22 I HA 0.482 4.652 4.170 0.000 0.000 0.322 22 I C 0.177 176.297 176.117 0.004 0.000 1.288 22 I CA 0.294 61.597 61.300 0.006 0.000 1.143 22 I CB -0.660 37.342 38.000 0.003 0.000 1.012 22 I HN 0.496 nan 8.210 nan 0.000 0.423 23 K N 0.078 120.482 120.400 0.006 0.000 2.740 23 K HA 0.426 4.746 4.320 0.000 0.000 0.279 23 K C -1.755 174.849 176.600 0.007 0.000 1.038 23 K CA -0.423 55.865 56.287 0.002 0.000 0.887 23 K CB 1.767 34.266 32.500 -0.003 0.000 1.411 23 K HN -0.138 nan 8.250 nan 0.000 0.381 24 V N 4.905 124.821 119.914 0.002 0.000 2.275 24 V HA 0.399 4.519 4.120 0.000 0.000 0.272 24 V C -0.308 175.787 176.094 0.002 0.000 1.028 24 V CA -0.807 61.498 62.300 0.008 0.000 0.810 24 V CB 0.387 32.214 31.823 0.006 0.000 1.043 24 V HN 0.548 nan 8.190 nan 0.000 0.453 25 L N 3.544 124.773 121.223 0.011 0.000 2.461 25 L HA 0.657 4.997 4.340 0.000 0.000 0.272 25 L C 1.271 178.150 176.870 0.015 0.000 1.197 25 L CA 1.114 55.960 54.840 0.010 0.000 0.836 25 L CB 0.308 42.378 42.059 0.019 0.000 1.105 25 L HN 0.795 nan 8.230 nan 0.000 0.477 26 G N 0.204 109.010 108.800 0.009 0.000 2.240 26 G HA2 0.411 4.371 3.960 0.000 0.000 0.181 26 G HA3 0.411 4.371 3.960 0.000 0.000 0.181 26 G C 0.136 175.040 174.900 0.006 0.000 1.028 26 G CA -0.181 44.927 45.100 0.013 0.000 0.760 26 G HN 1.329 nan 8.290 nan 0.000 0.508 27 G N -1.074 107.724 108.800 -0.002 0.000 2.406 27 G HA2 0.454 4.414 3.960 0.000 0.000 0.680 27 G HA3 0.454 4.414 3.960 0.000 0.000 0.680 27 G C -0.149 174.741 174.900 -0.016 0.000 1.338 27 G CA 0.373 45.471 45.100 -0.003 0.000 0.941 27 G HN 1.732 nan 8.290 nan 0.000 0.633 28 S N 0.110 115.801 115.700 -0.015 0.000 2.562 28 S HA 0.415 4.885 4.470 0.000 0.000 0.281 28 S C 1.436 176.041 174.600 0.009 0.000 1.333 28 S CA 1.092 59.255 58.200 -0.062 0.000 1.052 28 S CB -0.086 63.093 63.200 -0.036 0.000 0.884 28 S HN 1.516 nan 8.310 nan 0.000 0.506 29 H N 0.280 119.327 119.070 -0.039 0.000 3.580 29 H HA -0.163 4.393 4.556 0.000 0.000 0.224 29 H C 0.569 175.845 175.328 -0.088 0.000 1.047 29 H CA 1.259 57.273 56.048 -0.057 0.000 1.204 29 H CB -1.068 28.663 29.762 -0.051 0.000 1.193 29 H HN 0.675 nan 8.280 nan 0.000 0.319 30 R N 2.406 122.908 120.500 0.004 0.000 2.638 30 R HA -0.083 4.257 4.340 0.000 0.000 0.351 30 R C 1.302 177.532 176.300 -0.116 0.000 0.871 30 R CA 0.057 56.130 56.100 -0.044 0.000 1.091 30 R CB 0.339 30.623 30.300 -0.027 0.000 0.900 30 R HN 0.178 nan 8.270 nan 0.000 0.405 31 R N 3.531 123.880 120.500 -0.251 0.000 2.187 31 R HA -0.149 4.191 4.340 0.000 0.000 0.215 31 R C 0.435 176.445 176.300 -0.483 0.000 1.106 31 R CA 1.767 57.535 56.100 -0.552 0.000 0.869 31 R CB -0.741 28.881 30.300 -1.130 0.000 0.789 31 R HN 0.497 nan 8.270 nan 0.000 0.447 32 Y N -1.486 118.831 120.300 0.028 0.000 2.618 32 Y HA 0.714 5.264 4.550 0.000 0.000 0.326 32 Y C -0.049 175.866 175.900 0.024 0.000 1.168 32 Y CA -1.387 56.727 58.100 0.023 0.000 1.269 32 Y CB 0.935 39.408 38.460 0.022 0.000 1.388 32 Y HN 0.311 nan 8.280 nan 0.000 0.528 33 A N -0.470 122.470 122.820 0.199 0.000 2.517 33 A HA 0.820 5.140 4.320 0.000 0.000 0.297 33 A C -0.382 177.259 177.584 0.095 0.000 1.050 33 A CA 0.094 52.201 52.037 0.117 0.000 0.694 33 A CB 1.222 20.266 19.000 0.075 0.000 1.277 33 A HN 1.149 nan 8.150 nan 0.000 0.400 34 G N -0.467 108.379 108.800 0.076 0.000 3.100 34 G HA2 0.709 4.669 3.960 0.000 0.000 0.174 34 G HA3 0.709 4.669 3.960 0.000 0.000 0.174 34 G C 0.995 175.921 174.900 0.044 0.000 1.136 34 G CA 0.865 45.998 45.100 0.055 0.000 0.881 34 G HN 2.187 nan 8.290 nan 0.000 0.616 35 V N -1.395 118.550 119.914 0.053 0.000 0.676 35 V HA -0.215 3.905 4.120 0.000 0.000 0.092 35 V C 1.389 177.491 176.094 0.014 0.000 1.105 35 V CA 2.541 64.873 62.300 0.053 0.000 3.165 35 V CB -1.676 30.185 31.823 0.065 0.000 0.372 35 V HN 2.487 nan 8.190 nan 0.000 0.345 36 G N 1.292 110.103 108.800 0.019 0.000 4.613 36 G HA2 0.536 4.496 3.960 0.000 0.000 0.232 36 G HA3 0.536 4.496 3.960 0.000 0.000 0.232 36 G C -0.781 174.138 174.900 0.032 0.000 0.947 36 G CA 0.244 45.323 45.100 -0.035 0.000 0.715 36 G HN 0.707 nan 8.290 nan 0.000 0.518 37 D N 0.492 120.912 120.400 0.033 0.000 2.385 37 D HA 0.392 5.032 4.640 0.000 0.000 0.254 37 D C 0.248 176.587 176.300 0.065 0.000 1.053 37 D CA -0.392 53.656 54.000 0.080 0.000 0.992 37 D CB 1.991 42.832 40.800 0.068 0.000 1.145 37 D HN -0.032 nan 8.370 nan 0.000 0.523 38 I N 1.810 122.441 120.570 0.102 0.000 2.371 38 I HA 0.206 4.376 4.170 0.000 0.000 0.290 38 I C 0.131 176.277 176.117 0.049 0.000 1.028 38 I CA -0.150 61.203 61.300 0.089 0.000 1.345 38 I CB 0.453 38.520 38.000 0.111 0.000 1.407 38 I HN 0.106 nan 8.210 nan 0.000 0.501 39 I N 5.762 126.351 120.570 0.031 0.000 2.545 39 I HA 0.235 4.405 4.170 0.000 0.000 0.292 39 I C 0.092 176.220 176.117 0.017 0.000 1.040 39 I CA -1.222 60.091 61.300 0.022 0.000 1.068 39 I CB 1.963 39.972 38.000 0.014 0.000 1.251 39 I HN 0.367 nan 8.210 nan 0.000 0.424 40 K N 4.990 125.399 120.400 0.015 0.000 2.338 40 K HA 0.351 4.671 4.320 0.000 0.000 0.290 40 K C -0.558 176.047 176.600 0.008 0.000 1.069 40 K CA -0.012 56.282 56.287 0.011 0.000 0.941 40 K CB 0.059 32.564 32.500 0.008 0.000 1.023 40 K HN 0.448 nan 8.250 nan 0.000 0.477 41 I N 2.233 122.807 120.570 0.007 0.000 3.062 41 I HA 0.420 4.590 4.170 0.000 0.000 0.318 41 I C -0.554 175.565 176.117 0.003 0.000 1.026 41 I CA 0.011 61.313 61.300 0.004 0.000 1.096 41 I CB 2.103 40.104 38.000 0.001 0.000 1.348 41 I HN 0.608 nan 8.210 nan 0.000 0.543 42 T N 5.766 120.321 114.554 0.001 0.000 3.160 42 T HA 0.422 4.772 4.350 0.000 0.000 0.346 42 T C -0.212 174.488 174.700 -0.001 0.000 1.027 42 T CA -0.331 61.769 62.100 0.001 0.000 1.287 42 T CB -0.200 68.669 68.868 0.001 0.000 0.997 42 T HN 0.373 nan 8.240 nan 0.000 0.518 43 I N 3.050 123.619 120.570 -0.001 0.000 3.298 43 I HA -0.160 4.010 4.170 0.000 0.000 0.327 43 I C 1.342 177.456 176.117 -0.004 0.000 1.247 43 I CA 0.846 62.145 61.300 -0.003 0.000 1.416 43 I CB 0.406 38.405 38.000 -0.002 0.000 1.360 43 I HN 0.407 nan 8.210 nan 0.000 0.507 44 K N 5.738 126.134 120.400 -0.006 0.000 2.387 44 K HA 0.172 4.492 4.320 0.000 0.000 0.203 44 K C 0.610 177.205 176.600 -0.009 0.000 1.030 44 K CA 0.072 56.355 56.287 -0.007 0.000 1.099 44 K CB 1.078 33.574 32.500 -0.006 0.000 0.863 44 K HN 0.607 nan 8.250 nan 0.000 0.529 45 E N -0.139 120.055 120.200 -0.011 0.000 3.823 45 E HA 0.187 4.537 4.350 0.000 0.000 0.225 45 E C -0.191 176.401 176.600 -0.014 0.000 1.257 45 E CA 0.595 56.986 56.400 -0.015 0.000 1.684 45 E CB 0.482 30.170 29.700 -0.021 0.000 1.550 45 E HN 0.079 nan 8.360 nan 0.000 0.709 46 A N 1.464 124.276 122.820 -0.014 0.000 4.207 46 A HA -0.245 4.075 4.320 0.000 0.000 0.604 46 A C 0.012 177.587 177.584 -0.015 0.000 0.810 46 A CA 0.951 52.981 52.037 -0.012 0.000 0.449 46 A CB -1.276 17.720 19.000 -0.006 0.000 3.445 46 A HN 0.299 nan 8.150 nan 0.000 0.518 47 I N 1.959 122.522 120.570 -0.012 0.000 2.793 47 I HA 0.398 4.568 4.170 0.000 0.000 0.313 47 I C -0.451 175.662 176.117 -0.007 0.000 0.998 47 I CA -1.898 59.394 61.300 -0.013 0.000 1.140 47 I CB 1.666 39.659 38.000 -0.012 0.000 1.327 47 I HN 0.750 nan 8.210 nan 0.000 0.491 48 P HA -0.153 nan 4.420 nan 0.000 0.216 48 P C 0.799 178.098 177.300 -0.001 0.000 1.153 48 P CA 1.643 64.741 63.100 -0.004 0.000 0.858 48 P CB 0.281 31.979 31.700 -0.004 0.000 0.789 49 R N -0.917 119.584 120.500 0.002 0.000 1.864 49 R HA 0.375 4.715 4.340 0.000 0.000 0.174 49 R C 1.439 177.743 176.300 0.007 0.000 1.773 49 R CA 0.456 56.559 56.100 0.005 0.000 1.381 49 R CB -1.226 29.078 30.300 0.007 0.000 1.066 49 R HN 0.179 nan 8.270 nan 0.000 0.482 50 G N 1.147 109.954 108.800 0.012 0.000 2.668 50 G HA2 -0.382 3.578 3.960 0.000 0.000 0.266 50 G HA3 -0.382 3.578 3.960 0.000 0.000 0.266 50 G C 0.171 175.080 174.900 0.016 0.000 1.328 50 G CA 0.720 45.830 45.100 0.017 0.000 0.911 50 G HN 0.434 nan 8.290 nan 0.000 0.567 51 K N -1.398 119.013 120.400 0.018 0.000 2.399 51 K HA 0.433 4.753 4.320 0.000 0.000 0.196 51 K C 0.711 177.318 176.600 0.012 0.000 1.103 51 K CA 0.831 57.127 56.287 0.015 0.000 0.986 51 K CB 0.464 32.974 32.500 0.017 0.000 0.952 51 K HN 1.073 nan 8.250 nan 0.000 0.541 52 V N 2.028 121.949 119.914 0.012 0.000 2.407 52 V HA 0.464 4.584 4.120 0.000 0.000 0.291 52 V C -0.592 175.506 176.094 0.006 0.000 1.018 52 V CA -1.269 61.037 62.300 0.009 0.000 0.842 52 V CB 1.136 32.965 31.823 0.010 0.000 0.996 52 V HN 0.057 nan 8.190 nan 0.000 0.426 53 K N 4.035 124.438 120.400 0.004 0.000 2.098 53 K HA 0.451 4.771 4.320 0.000 0.000 0.244 53 K C 0.161 176.761 176.600 0.001 0.000 1.014 53 K CA -0.557 55.731 56.287 0.002 0.000 0.917 53 K CB 1.102 33.603 32.500 0.002 0.000 1.072 53 K HN 0.809 nan 8.250 nan 0.000 0.477 54 K N -0.406 119.994 120.400 -0.001 0.000 2.339 54 K HA 0.013 4.333 4.320 0.000 0.000 0.260 54 K C 0.993 177.592 176.600 -0.001 0.000 0.989 54 K CA 0.880 57.166 56.287 -0.002 0.000 0.888 54 K CB -1.013 31.485 32.500 -0.004 0.000 0.983 54 K HN 0.916 nan 8.250 nan 0.000 0.515 55 G N -0.193 108.606 108.800 -0.001 0.000 2.353 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.258 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.258 55 G C -0.175 174.725 174.900 0.000 0.000 1.013 55 G CA 0.650 45.749 45.100 -0.001 0.000 0.622 55 G HN 0.775 nan 8.290 nan 0.000 0.535 56 D N 0.233 120.634 120.400 0.001 0.000 2.472 56 D HA 0.364 5.004 4.640 0.000 0.000 0.237 56 D C 0.318 176.619 176.300 0.003 0.000 1.141 56 D CA 0.555 54.556 54.000 0.002 0.000 0.875 56 D CB 1.552 42.354 40.800 0.004 0.000 1.192 56 D HN 0.168 nan 8.370 nan 0.000 0.450 57 V N 4.852 124.768 119.914 0.003 0.000 2.320 57 V HA 0.208 4.328 4.120 0.000 0.000 0.268 57 V C 0.562 176.659 176.094 0.006 0.000 1.021 57 V CA -0.390 61.913 62.300 0.004 0.000 0.813 57 V CB 0.371 32.196 31.823 0.003 0.000 1.054 57 V HN 0.327 nan 8.190 nan 0.000 0.444 58 L N 1.953 123.180 121.223 0.007 0.000 2.755 58 L HA 0.812 5.152 4.340 0.000 0.000 0.243 58 L C -0.130 176.747 176.870 0.012 0.000 1.579 58 L CA -1.152 53.694 54.840 0.010 0.000 1.669 58 L CB 0.933 42.999 42.059 0.012 0.000 2.294 58 L HN 0.173 nan 8.230 nan 0.000 0.588 59 K N -0.548 119.862 120.400 0.017 0.000 2.400 59 K HA 0.897 5.217 4.320 0.000 0.000 0.246 59 K C -1.247 175.365 176.600 0.020 0.000 0.995 59 K CA -0.689 55.611 56.287 0.021 0.000 0.840 59 K CB 2.255 34.774 32.500 0.032 0.000 1.293 59 K HN 0.785 nan 8.250 nan 0.000 0.445 60 A N 0.311 123.140 122.820 0.015 0.000 2.599 60 A HA 0.650 4.970 4.320 0.000 0.000 0.290 60 A C -1.488 176.081 177.584 -0.024 0.000 1.101 60 A CA -0.818 51.216 52.037 -0.005 0.000 0.674 60 A CB 1.345 20.336 19.000 -0.016 0.000 1.277 60 A HN 0.516 nan 8.150 nan 0.000 0.419 61 V N -0.669 119.192 119.914 -0.088 0.000 2.495 61 V HA 0.740 4.860 4.120 0.000 0.000 0.298 61 V C -0.158 175.838 176.094 -0.164 0.000 1.031 61 V CA -0.839 61.358 62.300 -0.172 0.000 0.871 61 V CB 0.994 32.545 31.823 -0.453 0.000 0.988 61 V HN 0.843 nan 8.190 nan 0.000 0.432 62 V N 5.250 125.092 119.914 -0.121 0.000 2.479 62 V HA 0.116 4.236 4.120 0.000 0.000 0.281 62 V C 1.154 177.162 176.094 -0.143 0.000 1.031 62 V CA 0.267 62.508 62.300 -0.100 0.000 1.038 62 V CB 0.877 32.672 31.823 -0.047 0.000 0.981 62 V HN 0.852 nan 8.190 nan 0.000 0.478 63 V N 4.611 124.427 119.914 -0.164 0.000 3.085 63 V HA 0.246 4.366 4.120 0.000 0.000 0.245 63 V C 0.764 176.682 176.094 -0.294 0.000 1.114 63 V CA 0.695 62.869 62.300 -0.210 0.000 1.108 63 V CB 0.016 31.712 31.823 -0.212 0.000 0.798 63 V HN 0.837 nan 8.190 nan 0.000 0.471 64 R N 0.048 120.366 120.500 -0.302 0.000 2.564 64 R HA 0.582 4.922 4.340 0.000 0.000 0.284 64 R C -0.398 175.841 176.300 -0.101 0.000 1.031 64 R CA 0.083 55.923 56.100 -0.432 0.000 0.904 64 R CB 2.137 31.922 30.300 -0.857 0.000 1.199 64 R HN 0.354 nan 8.270 nan 0.000 0.443 65 T N -2.075 112.540 114.554 0.102 0.000 2.910 65 T HA 0.441 4.791 4.350 0.000 0.000 0.287 65 T C 0.443 175.248 174.700 0.175 0.000 1.050 65 T CA -0.904 61.261 62.100 0.109 0.000 1.011 65 T CB 1.979 70.898 68.868 0.084 0.000 1.195 65 T HN 0.438 nan 8.240 nan 0.000 0.540 66 K N -0.476 119.979 120.400 0.092 0.000 2.284 66 K HA 0.196 4.516 4.320 0.000 0.000 0.198 66 K C 1.689 178.311 176.600 0.038 0.000 1.048 66 K CA -0.055 56.274 56.287 0.070 0.000 0.987 66 K CB 0.145 32.666 32.500 0.034 0.000 0.800 66 K HN 0.284 nan 8.250 nan 0.000 0.486 67 K N 1.334 121.749 120.400 0.026 0.000 2.551 67 K HA 0.019 4.339 4.320 0.000 0.000 0.192 67 K C 0.648 177.255 176.600 0.013 0.000 1.027 67 K CA 0.442 56.730 56.287 0.002 0.000 1.059 67 K CB -0.319 32.171 32.500 -0.017 0.000 0.831 67 K HN 0.372 nan 8.250 nan 0.000 0.508 68 G N 0.281 109.103 108.800 0.037 0.000 2.622 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.272 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.272 68 G C -0.618 174.305 174.900 0.039 0.000 1.308 68 G CA -0.149 44.961 45.100 0.015 0.000 0.919 68 G HN 0.104 nan 8.290 nan 0.000 0.565 69 V N 1.377 121.297 119.914 0.011 0.000 2.610 69 V HA 0.456 4.576 4.120 0.000 0.000 0.288 69 V C 0.389 176.485 176.094 0.004 0.000 1.055 69 V CA -0.360 61.958 62.300 0.030 0.000 0.902 69 V CB 1.390 33.255 31.823 0.071 0.000 1.030 69 V HN 1.109 nan 8.190 nan 0.000 0.448 70 R N 3.876 124.379 120.500 0.005 0.000 2.490 70 R HA 0.745 5.085 4.340 0.000 0.000 0.278 70 R C -0.795 175.509 176.300 0.007 0.000 1.069 70 R CA -0.780 55.319 56.100 -0.002 0.000 1.080 70 R CB 1.346 31.645 30.300 -0.002 0.000 1.030 70 R HN 0.458 nan 8.270 nan 0.000 0.491 71 R N 1.599 122.101 120.500 0.003 0.000 2.807 71 R HA 0.306 4.646 4.340 0.000 0.000 0.276 71 R C -2.029 174.275 176.300 0.006 0.000 0.979 71 R CA -2.298 53.807 56.100 0.009 0.000 0.928 71 R CB 1.222 31.527 30.300 0.009 0.000 1.191 71 R HN 0.386 nan 8.270 nan 0.000 0.471 72 P HA -0.388 nan 4.420 nan 0.000 0.236 72 P C 0.780 178.082 177.300 0.003 0.000 0.763 72 P CA 2.384 65.488 63.100 0.007 0.000 1.069 72 P CB -0.146 31.558 31.700 0.007 0.000 0.743 73 D N -1.198 119.203 120.400 0.001 0.000 2.276 73 D HA -0.203 4.437 4.640 0.000 0.000 0.200 73 D C 1.563 177.862 176.300 -0.003 0.000 1.004 73 D CA 2.534 56.533 54.000 -0.001 0.000 0.898 73 D CB -1.118 39.680 40.800 -0.003 0.000 0.906 73 D HN 0.596 nan 8.370 nan 0.000 0.457 74 G N -0.379 108.419 108.800 -0.003 0.000 2.307 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.210 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.210 74 G C 0.358 175.251 174.900 -0.011 0.000 1.005 74 G CA 0.594 45.691 45.100 -0.005 0.000 0.634 74 G HN 1.034 nan 8.290 nan 0.000 0.496 75 S N 0.346 116.038 115.700 -0.014 0.000 2.558 75 S HA 0.517 4.987 4.470 0.000 0.000 0.288 75 S C 0.348 174.931 174.600 -0.028 0.000 1.318 75 S CA 0.408 58.594 58.200 -0.022 0.000 1.056 75 S CB 1.739 64.925 63.200 -0.023 0.000 0.853 75 S HN 1.275 nan 8.310 nan 0.000 0.505 76 V N 3.531 123.421 119.914 -0.040 0.000 2.919 76 V HA 0.571 4.691 4.120 0.000 0.000 0.316 76 V C 0.004 176.043 176.094 -0.091 0.000 1.077 76 V CA -0.994 61.275 62.300 -0.052 0.000 0.977 76 V CB 1.622 33.418 31.823 -0.045 0.000 1.039 76 V HN 0.930 nan 8.190 nan 0.000 0.441 77 I N 3.694 124.189 120.570 -0.125 0.000 2.439 77 I HA 0.552 4.722 4.170 0.000 0.000 0.285 77 I C -0.365 175.537 176.117 -0.359 0.000 1.021 77 I CA -0.488 60.664 61.300 -0.247 0.000 1.091 77 I CB 1.371 39.222 38.000 -0.249 0.000 1.242 77 I HN 0.675 nan 8.210 nan 0.000 0.439 78 R N 5.377 125.638 120.500 -0.398 0.000 2.532 78 R HA 0.684 5.024 4.340 0.000 0.000 0.297 78 R C -1.533 174.543 176.300 -0.374 0.000 0.984 78 R CA -0.708 55.197 56.100 -0.324 0.000 0.884 78 R CB 1.472 31.704 30.300 -0.113 0.000 1.182 78 R HN 0.170 nan 8.270 nan 0.000 0.442 79 F N 0.461 120.407 119.950 -0.006 0.000 2.411 79 F HA 0.321 4.848 4.527 0.000 0.000 0.324 79 F C 0.373 176.168 175.800 -0.008 0.000 1.086 79 F CA -0.988 57.009 58.000 -0.005 0.000 1.028 79 F CB 0.808 39.806 39.000 -0.004 0.000 1.284 79 F HN 0.359 nan 8.300 nan 0.000 0.501 80 D N 1.150 121.666 120.400 0.194 0.000 2.473 80 D HA 0.477 5.117 4.640 0.000 0.000 0.226 80 D C 0.037 176.385 176.300 0.081 0.000 1.089 80 D CA 0.029 54.089 54.000 0.100 0.000 0.883 80 D CB 0.894 41.730 40.800 0.060 0.000 1.029 80 D HN 0.879 nan 8.370 nan 0.000 0.517 81 G N 2.211 111.051 108.800 0.066 0.000 3.400 81 G HA2 -0.167 3.793 3.960 0.000 0.000 0.679 81 G HA3 -0.167 3.793 3.960 0.000 0.000 0.679 81 G C -0.563 174.344 174.900 0.012 0.000 1.239 81 G CA -1.143 43.975 45.100 0.029 0.000 1.049 81 G HN 0.310 nan 8.290 nan 0.000 0.539 82 N N 0.235 118.936 118.700 0.001 0.000 2.479 82 N HA 0.585 5.325 4.740 0.000 0.000 0.257 82 N C 0.350 175.830 175.510 -0.049 0.000 1.232 82 N CA 0.939 53.977 53.050 -0.020 0.000 0.920 82 N CB 1.779 40.261 38.487 -0.009 0.000 1.105 82 N HN 1.557 nan 8.380 nan 0.000 0.444 83 A N 0.237 123.009 122.820 -0.080 0.000 2.589 83 A HA 0.617 4.937 4.320 0.000 0.000 0.296 83 A C -0.471 177.055 177.584 -0.096 0.000 1.062 83 A CA -0.797 51.187 52.037 -0.088 0.000 0.686 83 A CB 0.606 19.539 19.000 -0.111 0.000 1.282 83 A HN 0.880 nan 8.150 nan 0.000 0.404 84 C N -0.577 118.678 119.300 -0.074 0.000 3.307 84 C HA 0.961 5.421 4.460 0.000 0.000 0.350 84 C C -0.853 174.098 174.990 -0.065 0.000 1.549 84 C CA -0.852 58.119 59.018 -0.079 0.000 1.396 84 C CB 1.041 28.746 27.740 -0.058 0.000 1.970 84 C HN 0.977 nan 8.230 nan 0.000 0.441 85 V N 2.154 122.024 119.914 -0.074 0.000 2.524 85 V HA 0.383 4.503 4.120 0.000 0.000 0.297 85 V C -0.010 176.063 176.094 -0.034 0.000 1.035 85 V CA -0.175 62.095 62.300 -0.051 0.000 0.867 85 V CB 1.280 33.058 31.823 -0.076 0.000 1.004 85 V HN 0.869 nan 8.190 nan 0.000 0.426 86 L N 5.690 126.908 121.223 -0.008 0.000 2.483 86 L HA 0.488 4.828 4.340 0.000 0.000 0.277 86 L C -0.208 176.669 176.870 0.012 0.000 1.248 86 L CA 0.144 54.986 54.840 0.003 0.000 0.825 86 L CB 0.130 42.195 42.059 0.011 0.000 1.096 86 L HN 0.666 nan 8.230 nan 0.000 0.512 87 L N -1.350 119.886 121.223 0.022 0.000 2.731 87 L HA 0.335 4.675 4.340 0.000 0.000 0.256 87 L C -0.499 176.391 176.870 0.034 0.000 0.947 87 L CA -0.918 53.944 54.840 0.035 0.000 0.914 87 L CB 1.550 43.645 42.059 0.059 0.000 1.470 87 L HN 0.686 nan 8.230 nan 0.000 0.421 88 N N 1.886 120.605 118.700 0.032 0.000 2.138 88 N HA -0.178 4.562 4.740 0.000 0.000 0.271 88 N C 0.085 175.611 175.510 0.028 0.000 1.272 88 N CA 1.150 54.216 53.050 0.026 0.000 0.819 88 N CB 0.615 39.117 38.487 0.024 0.000 1.052 88 N HN 1.013 nan 8.380 nan 0.000 0.479 89 N N 3.191 121.903 118.700 0.021 0.000 2.025 89 N HA -0.247 4.493 4.740 0.000 0.000 0.194 89 N C 1.601 177.122 175.510 0.018 0.000 1.069 89 N CA 1.655 54.717 53.050 0.020 0.000 0.855 89 N CB -0.083 38.412 38.487 0.014 0.000 1.054 89 N HN 0.751 nan 8.380 nan 0.000 0.427 90 N N -0.312 118.396 118.700 0.013 0.000 2.049 90 N HA -0.142 4.598 4.740 0.000 0.000 0.198 90 N C 0.040 175.556 175.510 0.010 0.000 1.030 90 N CA 1.420 54.475 53.050 0.010 0.000 0.870 90 N CB -0.380 38.111 38.487 0.007 0.000 1.045 90 N HN 0.069 nan 8.380 nan 0.000 0.434 91 S N 1.251 116.958 115.700 0.012 0.000 2.256 91 S HA 0.180 4.650 4.470 0.000 0.000 0.210 91 S C -0.477 174.133 174.600 0.016 0.000 1.329 91 S CA -0.610 57.596 58.200 0.009 0.000 1.267 91 S CB 0.667 63.869 63.200 0.004 0.000 1.086 91 S HN 0.237 nan 8.310 nan 0.000 0.468 92 E N 1.468 121.685 120.200 0.029 0.000 3.740 92 E HA -0.249 4.101 4.350 0.000 0.000 0.265 92 E C -0.155 176.481 176.600 0.061 0.000 1.532 92 E CA 0.899 57.332 56.400 0.055 0.000 2.339 92 E CB -0.491 29.234 29.700 0.042 0.000 2.063 92 E HN 0.558 nan 8.360 nan 0.000 0.441 93 Q N -0.779 119.078 119.800 0.094 0.000 3.230 93 Q HA -0.128 4.212 4.340 0.000 0.000 0.025 93 Q C -2.277 173.769 176.000 0.076 0.000 1.707 93 Q CA 1.029 56.886 55.803 0.091 0.000 0.242 93 Q CB -0.999 27.769 28.738 0.049 0.000 0.584 93 Q HN 0.419 nan 8.270 nan 0.000 0.322 94 P HA -0.038 nan 4.420 nan 0.000 0.267 94 P C 0.649 177.966 177.300 0.029 0.000 1.201 94 P CA 0.095 63.220 63.100 0.042 0.000 0.775 94 P CB 0.458 32.175 31.700 0.028 0.000 0.854 95 I N 1.675 122.259 120.570 0.023 0.000 2.810 95 I HA 0.238 4.408 4.170 0.000 0.000 0.262 95 I C 1.188 177.315 176.117 0.017 0.000 1.131 95 I CA 0.734 62.046 61.300 0.020 0.000 1.453 95 I CB -0.640 37.372 38.000 0.020 0.000 1.161 95 I HN 0.406 nan 8.210 nan 0.000 0.444 96 G N -0.493 108.318 108.800 0.018 0.000 2.621 96 G HA2 0.326 4.286 3.960 0.000 0.000 0.271 96 G HA3 0.326 4.286 3.960 0.000 0.000 0.271 96 G C 0.778 175.675 174.900 -0.004 0.000 1.236 96 G CA 0.477 45.588 45.100 0.017 0.000 0.958 96 G HN 0.382 nan 8.290 nan 0.000 0.512 97 T N -2.570 111.972 114.554 -0.019 0.000 3.046 97 T HA 0.241 4.591 4.350 0.000 0.000 0.242 97 T C 0.931 175.577 174.700 -0.090 0.000 1.018 97 T CA 0.012 62.088 62.100 -0.041 0.000 1.131 97 T CB 0.242 69.090 68.868 -0.033 0.000 0.904 97 T HN 0.289 nan 8.240 nan 0.000 0.459 98 R N 0.711 121.119 120.500 -0.152 0.000 2.598 98 R HA 0.713 5.053 4.340 0.000 0.000 0.279 98 R C -1.246 174.812 176.300 -0.402 0.000 0.984 98 R CA -1.163 54.754 56.100 -0.305 0.000 0.999 98 R CB 0.883 30.913 30.300 -0.450 0.000 1.114 98 R HN 0.272 nan 8.270 nan 0.000 0.493 99 I N 2.412 122.732 120.570 -0.417 0.000 2.418 99 I HA 0.310 4.480 4.170 0.000 0.000 0.287 99 I C -0.553 175.348 176.117 -0.360 0.000 1.008 99 I CA -0.363 60.759 61.300 -0.297 0.000 1.104 99 I CB 0.890 38.809 38.000 -0.135 0.000 1.264 99 I HN 0.347 nan 8.210 nan 0.000 0.438 100 F N 3.582 123.509 119.950 -0.039 0.000 2.380 100 F HA 0.748 5.275 4.527 0.000 0.000 0.321 100 F C 1.246 177.017 175.800 -0.048 0.000 1.103 100 F CA -0.526 57.453 58.000 -0.035 0.000 1.067 100 F CB 0.517 39.498 39.000 -0.032 0.000 1.265 100 F HN 0.673 nan 8.300 nan 0.000 0.517 101 G N 1.435 110.329 108.800 0.158 0.000 2.881 101 G HA2 -0.126 3.834 3.960 0.000 0.000 0.681 101 G HA3 -0.126 3.834 3.960 0.000 0.000 0.681 101 G C -2.948 171.962 174.900 0.016 0.000 1.567 101 G CA -1.316 43.823 45.100 0.065 0.000 1.013 101 G HN 0.553 nan 8.290 nan 0.000 0.580 102 P HA 0.441 nan 4.420 nan 0.000 0.275 102 P C 0.744 178.028 177.300 -0.027 0.000 1.228 102 P CA 0.358 63.483 63.100 0.042 0.000 0.786 102 P CB 1.400 33.179 31.700 0.132 0.000 0.927 103 V N 0.225 120.140 119.914 0.001 0.000 3.815 103 V HA 0.797 4.917 4.120 0.000 0.000 0.284 103 V C -0.023 176.125 176.094 0.090 0.000 1.266 103 V CA -0.469 61.807 62.300 -0.040 0.000 0.923 103 V CB 0.793 32.592 31.823 -0.041 0.000 1.267 103 V HN 0.676 nan 8.190 nan 0.000 0.461 104 T N -0.499 114.102 114.554 0.078 0.000 2.906 104 T HA 0.518 4.868 4.350 0.000 0.000 0.295 104 T C 0.558 175.309 174.700 0.084 0.000 1.061 104 T CA -0.560 61.625 62.100 0.141 0.000 1.000 104 T CB 1.828 70.811 68.868 0.193 0.000 1.103 104 T HN 0.967 nan 8.240 nan 0.000 0.486 105 R N 0.584 121.132 120.500 0.081 0.000 2.339 105 R HA 0.005 4.345 4.340 0.000 0.000 0.199 105 R C 0.337 176.677 176.300 0.066 0.000 1.018 105 R CA 0.801 56.939 56.100 0.062 0.000 1.036 105 R CB -0.732 29.598 30.300 0.051 0.000 0.899 105 R HN 0.585 nan 8.270 nan 0.000 0.473 106 E N 0.759 121.003 120.200 0.074 0.000 2.208 106 E HA 0.027 4.377 4.350 0.000 0.000 0.193 106 E C 1.283 177.943 176.600 0.101 0.000 0.988 106 E CA 0.518 56.965 56.400 0.079 0.000 0.828 106 E CB -0.001 29.745 29.700 0.077 0.000 0.763 106 E HN 0.152 nan 8.360 nan 0.000 0.478 107 L N 0.599 121.878 121.223 0.093 0.000 2.591 107 L HA 0.104 4.444 4.340 0.000 0.000 0.228 107 L C 1.660 178.627 176.870 0.161 0.000 1.133 107 L CA 0.588 55.516 54.840 0.146 0.000 0.880 107 L CB -1.006 41.079 42.059 0.042 0.000 1.033 107 L HN 0.184 nan 8.230 nan 0.000 0.450 108 R N 0.773 121.337 120.500 0.105 0.000 2.377 108 R HA -0.042 4.298 4.340 0.000 0.000 0.207 108 R C 0.856 177.203 176.300 0.078 0.000 1.075 108 R CA 0.386 56.534 56.100 0.081 0.000 1.035 108 R CB -0.527 29.807 30.300 0.056 0.000 0.857 108 R HN 0.359 nan 8.270 nan 0.000 0.475 109 S N 0.462 116.226 115.700 0.106 0.000 2.552 109 S HA 0.005 4.475 4.470 0.000 0.000 0.289 109 S C 0.244 174.854 174.600 0.016 0.000 1.304 109 S CA -0.539 57.694 58.200 0.055 0.000 1.063 109 S CB 1.235 64.469 63.200 0.058 0.000 0.848 109 S HN 0.353 nan 8.310 nan 0.000 0.499 110 E N 1.547 121.737 120.200 -0.017 0.000 2.495 110 E HA -0.046 4.304 4.350 0.000 0.000 0.204 110 E C 1.077 177.631 176.600 -0.076 0.000 1.163 110 E CA 0.513 56.895 56.400 -0.030 0.000 0.922 110 E CB -0.060 29.623 29.700 -0.028 0.000 0.918 110 E HN 0.675 nan 8.360 nan 0.000 0.537 111 K N -1.389 118.918 120.400 -0.155 0.000 2.402 111 K HA 0.148 4.468 4.320 0.000 0.000 0.203 111 K C 0.590 176.970 176.600 -0.367 0.000 1.077 111 K CA 0.112 56.215 56.287 -0.307 0.000 1.051 111 K CB 0.377 32.587 32.500 -0.483 0.000 0.907 111 K HN 0.169 nan 8.250 nan 0.000 0.554 112 F N 0.972 120.922 119.950 0.000 0.000 2.746 112 F HA 0.245 4.772 4.527 0.000 0.000 0.320 112 F C 1.781 177.578 175.800 -0.004 0.000 1.097 112 F CA -0.563 57.436 58.000 -0.002 0.000 1.195 112 F CB 0.287 39.287 39.000 0.000 0.000 1.056 112 F HN -0.286 nan 8.300 nan 0.000 0.562 113 M N 0.445 120.131 119.600 0.142 0.000 2.152 113 M HA -0.350 4.130 4.480 0.000 0.000 0.251 113 M C 2.249 178.592 176.300 0.071 0.000 1.080 113 M CA 1.839 57.189 55.300 0.084 0.000 1.079 113 M CB -1.111 31.514 32.600 0.042 0.000 1.317 113 M HN 0.049 nan 8.290 nan 0.000 0.404 114 K N 0.512 120.954 120.400 0.071 0.000 2.242 114 K HA -0.126 4.194 4.320 0.000 0.000 0.206 114 K C 1.606 178.226 176.600 0.033 0.000 1.045 114 K CA 1.364 57.679 56.287 0.047 0.000 0.930 114 K CB -0.508 32.023 32.500 0.052 0.000 0.726 114 K HN 0.521 nan 8.250 nan 0.000 0.462 115 I N -0.281 120.319 120.570 0.049 0.000 2.385 115 I HA -0.091 4.079 4.170 0.000 0.000 0.244 115 I C 1.425 177.539 176.117 -0.004 0.000 1.089 115 I CA 0.663 61.967 61.300 0.006 0.000 1.410 115 I CB -0.081 37.906 38.000 -0.022 0.000 1.117 115 I HN 0.151 nan 8.210 nan 0.000 0.429 116 I N 0.361 120.942 120.570 0.018 0.000 2.800 116 I HA -0.165 4.005 4.170 0.000 0.000 0.266 116 I C 1.917 178.039 176.117 0.008 0.000 1.249 116 I CA 1.315 62.624 61.300 0.014 0.000 1.458 116 I CB -1.508 36.513 38.000 0.035 0.000 1.093 116 I HN 0.211 nan 8.210 nan 0.000 0.466 117 S N -0.097 115.606 115.700 0.005 0.000 2.710 117 S HA 0.410 4.880 4.470 0.000 0.000 0.224 117 S C 0.279 174.868 174.600 -0.018 0.000 0.948 117 S CA -0.363 57.836 58.200 -0.002 0.000 0.949 117 S CB -0.780 62.421 63.200 0.002 0.000 0.778 117 S HN 0.319 nan 8.310 nan 0.000 0.498 118 L N 1.164 122.370 121.223 -0.029 0.000 2.333 118 L HA 0.672 5.012 4.340 0.000 0.000 0.280 118 L C 1.209 178.051 176.870 -0.047 0.000 1.004 118 L CA -0.093 54.716 54.840 -0.051 0.000 0.820 118 L CB 1.207 43.217 42.059 -0.082 0.000 1.247 118 L HN 0.147 nan 8.230 nan 0.000 0.416 119 A N 4.069 126.861 122.820 -0.047 0.000 1.698 119 A HA -0.334 3.986 4.320 0.000 0.000 0.315 119 A C -0.408 177.166 177.584 -0.017 0.000 3.574 119 A CA 2.573 54.590 52.037 -0.033 0.000 0.952 119 A CB -2.860 16.113 19.000 -0.045 0.000 0.759 119 A HN 0.786 nan 8.150 nan 0.000 0.516 120 P HA -0.163 nan 4.420 nan 0.000 0.242 120 P C 0.754 178.066 177.300 0.019 0.000 0.919 120 P CA 1.867 64.971 63.100 0.006 0.000 1.082 120 P CB -0.084 31.616 31.700 -0.000 0.000 0.714 121 E N -2.942 117.277 120.200 0.031 0.000 2.296 121 E HA 0.393 4.743 4.350 0.000 0.000 0.224 121 E C -0.552 176.077 176.600 0.049 0.000 0.949 121 E CA -1.004 55.421 56.400 0.042 0.000 0.879 121 E CB 0.626 30.363 29.700 0.061 0.000 1.922 121 E HN -0.039 nan 8.360 nan 0.000 0.437 122 V N 0.000 119.949 119.914 0.059 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.338 62.300 0.063 0.000 1.235 122 V CB 0.000 31.879 31.823 0.094 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556