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 1uot_1_P DATA FIRST_RESID 5 DATA SEQUENCE KScPNPGEIR NGQIDVPGGI LFGATISFSc NTGYKLFGST SSFcLISGSS DATA SEQUENCE VQWSDPLPEc REIYcPAPPQ IDNGIIQGER DHYGYRQSVT YAcNKGFTMI DATA SEQUENCE GEHSIYcTVN NDEGEWSGPP PEcRG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.567 176.600 -0.054 0.000 0.988 5 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 5 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 6 S N 0.015 115.672 115.700 -0.071 0.000 2.608 6 S HA 0.595 5.420 4.470 0.591 0.000 0.291 6 S C 0.224 174.725 174.600 -0.166 0.000 1.146 6 S CA -0.536 57.607 58.200 -0.096 0.000 1.043 6 S CB 1.103 64.272 63.200 -0.052 0.000 1.037 6 S HN 0.384 nan 8.310 nan 0.000 0.520 7 c N 3.257 121.686 118.600 -0.285 0.000 2.403 7 c HA 0.627 5.552 4.570 0.591 0.000 0.361 7 c C -2.110 171.885 174.090 -0.158 0.000 1.274 7 c CA -1.117 54.922 56.329 -0.482 0.000 2.433 7 c CB 0.261 41.965 42.510 -1.342 0.000 2.323 7 c HN 0.734 nan 8.230 nan 0.000 0.614 8 P HA 0.141 nan 4.420 nan 0.000 0.274 8 P C -0.919 176.614 177.300 0.389 0.000 1.231 8 P CA -0.085 63.116 63.100 0.168 0.000 0.790 8 P CB 0.285 32.094 31.700 0.182 0.000 0.951 9 N N 2.896 121.737 118.700 0.235 0.000 2.365 9 N HA -0.060 5.035 4.740 0.591 0.000 0.265 9 N C -1.275 174.359 175.510 0.206 0.000 1.288 9 N CA -0.557 52.615 53.050 0.202 0.000 0.869 9 N CB 0.013 38.565 38.487 0.109 0.000 1.071 9 N HN 0.264 nan 8.380 nan 0.000 0.480 10 P HA 0.010 nan 4.420 nan 0.000 0.216 10 P C 0.661 177.926 177.300 -0.058 0.000 1.153 10 P CA 1.502 64.561 63.100 -0.069 0.000 0.858 10 P CB -0.133 31.489 31.700 -0.131 0.000 0.789 11 G N -1.324 107.469 108.800 -0.012 0.000 2.516 11 G HA2 -0.140 4.175 3.960 0.591 0.000 0.220 11 G HA3 -0.140 4.175 3.960 0.591 0.000 0.220 11 G C -0.908 173.968 174.900 -0.040 0.000 1.165 11 G CA -0.275 44.811 45.100 -0.023 0.000 1.013 11 G HN 0.332 nan 8.290 nan 0.000 0.590 12 E N -1.212 118.951 120.200 -0.062 0.000 2.433 12 E HA 0.697 5.402 4.350 0.591 0.000 0.278 12 E C -1.225 175.313 176.600 -0.102 0.000 0.976 12 E CA -0.772 55.587 56.400 -0.067 0.000 0.793 12 E CB 2.605 32.275 29.700 -0.049 0.000 1.311 12 E HN 0.510 nan 8.360 nan 0.000 0.460 13 I N 2.203 122.711 120.570 -0.103 0.000 2.476 13 I HA 0.244 4.769 4.170 0.591 0.000 0.281 13 I C -0.543 175.509 176.117 -0.109 0.000 1.040 13 I CA -0.584 60.641 61.300 -0.125 0.000 1.094 13 I CB 1.391 39.296 38.000 -0.158 0.000 1.219 13 I HN 0.366 nan 8.210 nan 0.000 0.450 14 R N 6.020 126.459 120.500 -0.103 0.000 2.502 14 R HA 0.054 4.749 4.340 0.591 0.000 0.292 14 R C 0.119 176.311 176.300 -0.180 0.000 0.998 14 R CA 0.761 56.791 56.100 -0.118 0.000 1.056 14 R CB -0.096 30.149 30.300 -0.091 0.000 0.939 14 R HN 0.754 nan 8.270 nan 0.000 0.411 15 N N 0.965 119.518 118.700 -0.245 0.000 2.818 15 N HA -0.156 4.939 4.740 0.591 0.000 0.250 15 N C -0.677 174.654 175.510 -0.299 0.000 1.108 15 N CA 1.214 54.002 53.050 -0.437 0.000 0.745 15 N CB -0.936 37.072 38.487 -0.800 0.000 1.104 15 N HN 0.930 nan 8.380 nan 0.000 0.557 16 G N -1.149 107.551 108.800 -0.168 0.000 2.663 16 G HA2 0.693 5.007 3.960 0.591 0.000 0.299 16 G HA3 0.693 5.007 3.960 0.591 0.000 0.299 16 G C -2.084 172.781 174.900 -0.058 0.000 1.372 16 G CA -0.658 44.388 45.100 -0.091 0.000 0.781 16 G HN 0.012 nan 8.290 nan 0.000 0.491 17 Q N -0.400 119.392 119.800 -0.014 0.000 2.309 17 Q HA 0.420 5.115 4.340 0.591 0.000 0.273 17 Q C -1.276 174.759 176.000 0.058 0.000 1.040 17 Q CA -0.646 55.159 55.803 0.003 0.000 0.834 17 Q CB 3.004 31.739 28.738 -0.005 0.000 1.345 17 Q HN 0.532 nan 8.270 nan 0.000 0.414 18 I N 1.503 122.109 120.570 0.059 0.000 2.312 18 I HA 0.196 4.720 4.170 0.591 0.000 0.290 18 I C -0.258 175.876 176.117 0.028 0.000 1.008 18 I CA -0.525 60.842 61.300 0.112 0.000 1.226 18 I CB 1.014 39.082 38.000 0.113 0.000 1.371 18 I HN 0.456 nan 8.210 nan 0.000 0.468 19 D N 5.590 125.984 120.400 -0.009 0.000 2.256 19 D HA 0.374 5.369 4.640 0.591 0.000 0.250 19 D C -0.458 175.810 176.300 -0.055 0.000 1.093 19 D CA 0.050 54.028 54.000 -0.035 0.000 0.882 19 D CB 1.537 42.308 40.800 -0.048 0.000 1.185 19 D HN 0.175 nan 8.370 nan 0.000 0.437 20 V N 6.433 126.330 119.914 -0.027 0.000 2.502 20 V HA 0.174 4.648 4.120 0.591 0.000 0.261 20 V C -1.316 174.776 176.094 -0.003 0.000 0.996 20 V CA -0.830 61.463 62.300 -0.011 0.000 1.095 20 V CB 0.799 32.632 31.823 0.016 0.000 1.325 20 V HN 0.599 nan 8.190 nan 0.000 0.574 21 P HA -0.067 nan 4.420 nan 0.000 0.216 21 P C 1.071 178.368 177.300 -0.005 0.000 1.150 21 P CA 1.458 64.551 63.100 -0.010 0.000 0.837 21 P CB 0.395 32.084 31.700 -0.018 0.000 0.786 22 G N -0.906 107.892 108.800 -0.003 0.000 4.644 22 G HA2 0.493 4.808 3.960 0.591 0.000 0.307 22 G HA3 0.493 4.808 3.960 0.591 0.000 0.307 22 G C 0.586 175.488 174.900 0.004 0.000 1.331 22 G CA 0.148 45.245 45.100 -0.006 0.000 1.059 22 G HN 0.533 nan 8.290 nan 0.000 0.590 23 G N 0.782 109.594 108.800 0.020 0.000 2.682 23 G HA2 -0.223 4.092 3.960 0.591 0.000 0.256 23 G HA3 -0.223 4.092 3.960 0.591 0.000 0.256 23 G C 0.697 175.644 174.900 0.079 0.000 1.333 23 G CA 0.270 45.393 45.100 0.038 0.000 0.904 23 G HN 1.342 nan 8.290 nan 0.000 0.569 24 I N -2.719 117.903 120.570 0.087 0.000 3.658 24 I HA 0.528 5.053 4.170 0.591 0.000 0.328 24 I C 0.479 176.548 176.117 -0.080 0.000 1.567 24 I CA -0.748 60.634 61.300 0.138 0.000 1.078 24 I CB -0.071 38.114 38.000 0.308 0.000 1.267 24 I HN 0.294 nan 8.210 nan 0.000 0.495 25 L N 1.107 122.282 121.223 -0.080 0.000 2.456 25 L HA 0.345 5.040 4.340 0.591 0.000 0.257 25 L C 0.201 176.973 176.870 -0.163 0.000 1.162 25 L CA -0.587 54.195 54.840 -0.096 0.000 0.808 25 L CB 0.987 43.025 42.059 -0.036 0.000 1.136 25 L HN 0.253 nan 8.230 nan 0.000 0.466 26 F N 1.306 121.110 119.950 -0.244 0.000 2.604 26 F HA 0.247 5.131 4.527 0.594 0.000 0.393 26 F C 1.025 176.667 175.800 -0.263 0.000 1.043 26 F CA 1.044 58.881 58.000 -0.273 0.000 1.227 26 F CB 0.152 39.048 39.000 -0.173 0.000 1.016 26 F HN 0.683 nan 8.300 nan 0.000 0.556 27 G N 3.259 111.360 108.800 -1.165 0.000 2.234 27 G HA2 -0.109 4.206 3.960 0.591 0.000 0.235 27 G HA3 -0.109 4.206 3.960 0.591 0.000 0.235 27 G C 0.276 174.751 174.900 -0.708 0.000 0.997 27 G CA -0.044 44.425 45.100 -1.052 0.000 0.623 27 G HN 1.450 nan 8.290 nan 0.000 0.514 28 A N 0.002 122.503 122.820 -0.531 0.000 2.332 28 A HA 0.747 5.422 4.320 0.591 0.000 0.258 28 A C 0.407 177.865 177.584 -0.209 0.000 1.087 28 A CA 1.215 53.099 52.037 -0.256 0.000 0.802 28 A CB 0.625 19.558 19.000 -0.113 0.000 1.042 28 A HN 0.847 nan 8.150 nan 0.000 0.489 29 T N 1.538 116.079 114.554 -0.020 0.000 2.861 29 T HA 0.551 5.256 4.350 0.591 0.000 0.287 29 T C -0.205 174.488 174.700 -0.012 0.000 1.003 29 T CA -0.123 62.016 62.100 0.064 0.000 0.977 29 T CB 0.971 69.908 68.868 0.116 0.000 0.996 29 T HN 0.717 nan 8.240 nan 0.000 0.448 30 I N -0.366 120.126 120.570 -0.130 0.000 2.441 30 I HA 0.820 5.345 4.170 0.591 0.000 0.295 30 I C -0.340 175.417 176.117 -0.600 0.000 0.994 30 I CA -0.551 60.557 61.300 -0.320 0.000 1.144 30 I CB 1.847 39.586 38.000 -0.436 0.000 1.314 30 I HN 0.356 nan 8.210 nan 0.000 0.445 31 S N 4.753 120.157 115.700 -0.493 0.000 2.549 31 S HA 0.730 5.555 4.470 0.591 0.000 0.297 31 S C -0.781 173.539 174.600 -0.467 0.000 1.115 31 S CA -0.394 57.477 58.200 -0.547 0.000 1.059 31 S CB 1.216 64.271 63.200 -0.242 0.000 1.046 31 S HN 0.443 nan 8.310 nan 0.000 0.506 32 F N 1.383 121.297 119.950 -0.061 0.000 2.492 32 F HA 0.743 5.214 4.527 -0.094 0.000 0.327 32 F C 0.784 176.559 175.800 -0.042 0.000 1.079 32 F CA -0.880 57.084 58.000 -0.061 0.000 0.967 32 F CB 1.586 40.548 39.000 -0.063 0.000 1.169 32 F HN 0.591 nan 8.300 nan 0.000 0.472 33 S N -0.510 115.288 115.700 0.164 0.000 2.656 33 S HA 0.823 5.648 4.470 0.591 0.000 0.273 33 S C -1.625 173.002 174.600 0.044 0.000 1.168 33 S CA -0.924 57.320 58.200 0.074 0.000 0.817 33 S CB 1.760 64.980 63.200 0.034 0.000 1.146 33 S HN 0.656 nan 8.310 nan 0.000 0.475 34 c N 0.917 119.533 118.600 0.026 0.000 2.802 34 c HA 0.576 5.501 4.570 0.591 0.000 0.307 34 c C 0.301 174.386 174.090 -0.007 0.000 1.222 34 c CA -1.001 55.333 56.329 0.007 0.000 1.580 34 c CB 1.002 43.555 42.510 0.071 0.000 2.119 34 c HN 1.024 nan 8.230 nan 0.000 0.479 35 N N 0.657 119.324 118.700 -0.054 0.000 2.416 35 N HA 0.143 5.238 4.740 0.591 0.000 0.246 35 N C -0.192 175.334 175.510 0.027 0.000 1.260 35 N CA 0.096 53.124 53.050 -0.038 0.000 0.897 35 N CB 0.339 38.772 38.487 -0.091 0.000 1.110 35 N HN 0.648 nan 8.380 nan 0.000 0.439 36 T N 1.017 115.553 114.554 -0.030 0.000 2.905 36 T HA 0.181 4.886 4.350 0.591 0.000 0.299 36 T C 1.426 176.072 174.700 -0.091 0.000 1.024 36 T CA 1.013 63.014 62.100 -0.166 0.000 1.151 36 T CB 0.235 68.894 68.868 -0.349 0.000 0.987 36 T HN 0.849 nan 8.240 nan 0.000 0.535 37 G N 1.888 110.580 108.800 -0.180 0.000 2.176 37 G HA2 -0.206 4.109 3.960 0.591 0.000 0.232 37 G HA3 -0.206 4.109 3.960 0.591 0.000 0.232 37 G C -0.270 174.513 174.900 -0.195 0.000 0.986 37 G CA -0.430 44.598 45.100 -0.120 0.000 0.643 37 G HN 0.682 nan 8.290 nan 0.000 0.522 38 Y N 0.701 120.933 120.300 -0.114 0.000 2.462 38 Y HA 0.604 5.511 4.550 0.595 0.000 0.346 38 Y C 0.328 176.194 175.900 -0.056 0.000 0.976 38 Y CA -0.755 57.297 58.100 -0.081 0.000 1.044 38 Y CB 1.813 40.236 38.460 -0.062 0.000 1.230 38 Y HN 0.289 nan 8.280 nan 0.000 0.455 39 K N 2.331 122.788 120.400 0.095 0.000 2.270 39 K HA 0.628 5.302 4.320 0.591 0.000 0.255 39 K C -1.425 175.252 176.600 0.129 0.000 0.936 39 K CA -1.014 55.322 56.287 0.080 0.000 0.809 39 K CB 1.994 34.522 32.500 0.046 0.000 1.131 39 K HN 0.451 nan 8.250 nan 0.000 0.427 40 L N 3.066 124.357 121.223 0.113 0.000 2.456 40 L HA 0.279 4.974 4.340 0.591 0.000 0.272 40 L C -1.079 175.903 176.870 0.187 0.000 1.189 40 L CA 0.381 55.297 54.840 0.128 0.000 0.846 40 L CB -0.005 42.111 42.059 0.095 0.000 1.111 40 L HN 0.780 nan 8.230 nan 0.000 0.475 41 F N 4.914 124.875 119.950 0.018 0.000 2.902 41 F HA 0.643 5.521 4.527 0.585 0.000 0.368 41 F C 0.121 175.923 175.800 0.004 0.000 1.202 41 F CA 0.677 58.684 58.000 0.012 0.000 1.109 41 F CB 0.810 39.817 39.000 0.011 0.000 1.418 41 F HN 0.713 nan 8.300 nan 0.000 0.527 42 G N 1.870 110.476 108.800 -0.323 0.000 2.260 42 G HA2 0.072 4.387 3.960 0.591 0.000 0.250 42 G HA3 0.072 4.387 3.960 0.591 0.000 0.250 42 G C -1.318 173.531 174.900 -0.085 0.000 1.340 42 G CA -0.763 44.204 45.100 -0.222 0.000 1.056 42 G HN 0.479 nan 8.290 nan 0.000 0.471 43 S N 0.534 116.237 115.700 0.004 0.000 2.510 43 S HA 0.418 5.243 4.470 0.591 0.000 0.279 43 S C 1.718 176.460 174.600 0.236 0.000 1.284 43 S CA 0.749 59.007 58.200 0.096 0.000 1.059 43 S CB 1.193 64.478 63.200 0.142 0.000 0.901 43 S HN 1.475 nan 8.310 nan 0.000 0.491 44 T N 0.114 114.754 114.554 0.143 0.000 3.148 44 T HA 0.211 4.915 4.350 0.591 0.000 0.253 44 T C 0.348 175.030 174.700 -0.029 0.000 1.134 44 T CA 0.322 62.502 62.100 0.134 0.000 1.051 44 T CB -0.482 68.407 68.868 0.034 0.000 0.959 44 T HN 0.683 nan 8.240 nan 0.000 0.525 45 S N -1.284 114.359 115.700 -0.095 0.000 2.678 45 S HA 0.479 5.304 4.470 0.591 0.000 0.290 45 S C -1.169 173.312 174.600 -0.199 0.000 1.047 45 S CA -0.930 56.935 58.200 -0.558 0.000 0.851 45 S CB 1.104 64.098 63.200 -0.343 0.000 1.058 45 S HN 0.156 nan 8.310 nan 0.000 0.451 46 S N 0.952 116.479 115.700 -0.287 0.000 2.532 46 S HA 0.817 5.642 4.470 0.591 0.000 0.301 46 S C -1.487 173.273 174.600 0.267 0.000 1.083 46 S CA -0.661 57.594 58.200 0.092 0.000 1.025 46 S CB 0.820 64.084 63.200 0.107 0.000 1.056 46 S HN 0.816 nan 8.310 nan 0.000 0.494 47 F N 3.666 123.780 119.950 0.273 0.000 2.477 47 F HA 0.455 5.331 4.527 0.582 0.000 0.335 47 F C 0.006 175.980 175.800 0.289 0.000 1.130 47 F CA -0.869 57.285 58.000 0.257 0.000 0.948 47 F CB 0.761 39.817 39.000 0.093 0.000 1.154 47 F HN 0.600 nan 8.300 nan 0.000 0.439 48 c N 8.833 127.230 118.600 -0.338 0.000 2.677 48 c HA 0.335 5.259 4.570 0.591 0.000 0.398 48 c C 0.269 174.148 174.090 -0.352 0.000 1.378 48 c CA -0.412 55.577 56.329 -0.567 0.000 1.543 48 c CB -2.181 39.827 42.510 -0.837 0.000 2.356 48 c HN 0.785 nan 8.230 nan 0.000 0.609 49 L N 5.894 127.140 121.223 0.038 0.000 2.416 49 L HA 0.593 5.288 4.340 0.591 0.000 0.263 49 L C 0.298 177.287 176.870 0.197 0.000 1.065 49 L CA -0.738 54.264 54.840 0.269 0.000 0.798 49 L CB 0.993 43.215 42.059 0.272 0.000 1.267 49 L HN 0.444 nan 8.230 nan 0.000 0.467 50 I N 0.879 121.574 120.570 0.210 0.000 2.354 50 I HA 0.327 4.851 4.170 0.591 0.000 0.292 50 I C -0.422 175.697 176.117 0.004 0.000 0.989 50 I CA 0.030 61.340 61.300 0.016 0.000 1.188 50 I CB 1.652 39.557 38.000 -0.159 0.000 1.342 50 I HN 0.462 nan 8.210 nan 0.000 0.457 51 S N 3.727 119.410 115.700 -0.029 0.000 2.388 51 S HA 0.357 5.181 4.470 0.591 0.000 0.279 51 S C -0.091 174.492 174.600 -0.028 0.000 0.987 51 S CA -0.187 58.003 58.200 -0.017 0.000 0.993 51 S CB 0.514 63.722 63.200 0.014 0.000 1.207 51 S HN 0.866 nan 8.310 nan 0.000 0.425 52 G N 1.734 110.513 108.800 -0.035 0.000 2.728 52 G HA2 0.256 4.571 3.960 0.591 0.000 0.203 52 G HA3 0.256 4.571 3.960 0.591 0.000 0.203 52 G C 0.845 175.708 174.900 -0.063 0.000 1.073 52 G CA 0.468 45.544 45.100 -0.041 0.000 0.778 52 G HN 0.668 nan 8.290 nan 0.000 0.553 53 S N -0.649 115.015 115.700 -0.061 0.000 2.559 53 S HA 0.331 5.156 4.470 0.591 0.000 0.226 53 S C 0.476 175.028 174.600 -0.080 0.000 1.030 53 S CA 0.080 58.238 58.200 -0.071 0.000 0.956 53 S CB 0.574 63.742 63.200 -0.052 0.000 0.900 53 S HN 0.304 nan 8.310 nan 0.000 0.510 54 S N 1.970 117.627 115.700 -0.072 0.000 2.561 54 S HA 0.593 5.418 4.470 0.591 0.000 0.303 54 S C 0.103 174.651 174.600 -0.086 0.000 1.110 54 S CA -0.751 57.403 58.200 -0.077 0.000 1.034 54 S CB 0.875 64.042 63.200 -0.055 0.000 1.010 54 S HN 0.205 nan 8.310 nan 0.000 0.482 55 V N 2.937 122.784 119.914 -0.112 0.000 3.681 55 V HA 0.601 5.076 4.120 0.591 0.000 0.298 55 V C -0.293 175.717 176.094 -0.141 0.000 1.097 55 V CA 0.015 62.243 62.300 -0.120 0.000 1.125 55 V CB -0.463 31.277 31.823 -0.139 0.000 1.140 55 V HN 1.086 nan 8.190 nan 0.000 0.476 56 Q N -1.744 117.951 119.800 -0.175 0.000 2.721 56 Q HA 0.424 5.119 4.340 0.591 0.000 0.282 56 Q C -1.857 174.045 176.000 -0.163 0.000 0.932 56 Q CA -0.833 54.866 55.803 -0.172 0.000 0.816 56 Q CB 0.563 29.288 28.738 -0.021 0.000 1.506 56 Q HN 0.725 nan 8.270 nan 0.000 0.399 57 W N 1.469 122.808 121.300 0.066 0.000 2.170 57 W HA 0.232 5.302 4.660 0.682 0.000 0.336 57 W C 1.685 178.272 176.519 0.114 0.000 1.283 57 W CA 0.599 57.994 57.345 0.084 0.000 1.224 57 W CB 1.128 30.642 29.460 0.090 0.000 1.132 57 W HN 0.946 nan 8.180 nan 0.000 0.571 58 S N 0.420 116.390 115.700 0.450 0.000 2.329 58 S HA -0.090 4.734 4.470 0.591 0.000 0.215 58 S C 0.282 175.028 174.600 0.243 0.000 1.031 58 S CA 0.858 59.246 58.200 0.312 0.000 0.985 58 S CB -0.285 63.113 63.200 0.329 0.000 0.917 58 S HN 0.467 nan 8.310 nan 0.000 0.441 59 D N 2.689 123.238 120.400 0.249 0.000 2.268 59 D HA 0.528 5.523 4.640 0.591 0.000 0.249 59 D C -2.599 173.806 176.300 0.176 0.000 1.008 59 D CA -1.559 52.550 54.000 0.182 0.000 0.939 59 D CB 1.489 42.390 40.800 0.168 0.000 1.170 59 D HN 0.281 nan 8.370 nan 0.000 0.468 60 P HA 0.260 nan 4.420 nan 0.000 0.281 60 P C -0.130 177.143 177.300 -0.046 0.000 1.264 60 P CA -0.727 62.400 63.100 0.045 0.000 0.824 60 P CB 1.125 32.844 31.700 0.033 0.000 1.092 61 L N 2.968 124.090 121.223 -0.169 0.000 2.506 61 L HA 0.141 4.835 4.340 0.591 0.000 0.281 61 L C -1.627 175.062 176.870 -0.301 0.000 1.228 61 L CA -0.129 54.461 54.840 -0.417 0.000 0.850 61 L CB -0.660 41.173 42.059 -0.377 0.000 1.110 61 L HN 0.412 nan 8.230 nan 0.000 0.496 62 P HA 0.384 nan 4.420 nan 0.000 0.292 62 P C -1.578 175.659 177.300 -0.105 0.000 1.304 62 P CA -0.811 62.190 63.100 -0.164 0.000 0.848 62 P CB 1.261 32.890 31.700 -0.118 0.000 1.260 63 E N -0.961 119.268 120.200 0.049 0.000 2.221 63 E HA 0.464 5.169 4.350 0.591 0.000 0.268 63 E C -0.919 175.736 176.600 0.092 0.000 0.933 63 E CA -0.717 55.719 56.400 0.059 0.000 0.809 63 E CB 1.481 31.240 29.700 0.098 0.000 1.190 63 E HN 0.277 nan 8.360 nan 0.000 0.406 64 c N 2.291 120.928 118.600 0.062 0.000 2.264 64 c HA 0.418 5.343 4.570 0.591 0.000 0.322 64 c C 0.046 174.280 174.090 0.240 0.000 1.210 64 c CA -0.667 55.736 56.329 0.123 0.000 1.539 64 c CB -0.694 41.831 42.510 0.025 0.000 2.167 64 c HN 0.561 nan 8.230 nan 0.000 0.463 65 R N 1.586 122.211 120.500 0.208 0.000 2.536 65 R HA 0.441 5.136 4.340 0.591 0.000 0.279 65 R C 0.045 176.320 176.300 -0.042 0.000 1.001 65 R CA -0.263 55.904 56.100 0.112 0.000 1.027 65 R CB 0.592 30.881 30.300 -0.017 0.000 1.096 65 R HN 0.748 nan 8.270 nan 0.000 0.502 66 E N 2.614 122.598 120.200 -0.359 0.000 2.089 66 E HA 0.144 4.849 4.350 0.591 0.000 0.284 66 E C -0.638 175.597 176.600 -0.609 0.000 1.023 66 E CA -0.461 55.346 56.400 -0.988 0.000 0.819 66 E CB 0.444 29.476 29.700 -1.113 0.000 1.076 66 E HN 0.386 nan 8.360 nan 0.000 0.396 67 I N 4.678 124.943 120.570 -0.507 0.000 2.710 67 I HA -0.044 4.481 4.170 0.591 0.000 0.286 67 I C -0.422 175.441 176.117 -0.423 0.000 1.181 67 I CA 0.678 61.799 61.300 -0.298 0.000 1.430 67 I CB 0.105 37.984 38.000 -0.202 0.000 1.367 67 I HN 0.511 nan 8.210 nan 0.000 0.577 68 Y N 4.055 124.253 120.300 -0.170 0.000 2.485 68 Y HA 0.450 5.355 4.550 0.592 0.000 0.345 68 Y C -0.060 175.762 175.900 -0.130 0.000 0.998 68 Y CA -0.625 57.387 58.100 -0.147 0.000 1.059 68 Y CB 1.689 40.054 38.460 -0.159 0.000 1.234 68 Y HN 0.477 nan 8.280 nan 0.000 0.461 69 c N 5.420 124.017 118.600 -0.004 0.000 2.401 69 c HA 0.419 5.344 4.570 0.591 0.000 0.365 69 c C -1.804 172.299 174.090 0.022 0.000 1.250 69 c CA -1.442 54.756 56.329 -0.218 0.000 2.131 69 c CB 0.154 42.164 42.510 -0.834 0.000 2.445 69 c HN 0.530 nan 8.230 nan 0.000 0.550 70 P HA 0.155 nan 4.420 nan 0.000 0.270 70 P C -0.505 177.054 177.300 0.432 0.000 1.227 70 P CA 0.110 63.337 63.100 0.212 0.000 0.788 70 P CB 0.418 32.234 31.700 0.193 0.000 0.926 71 A N 3.234 126.267 122.820 0.355 0.000 2.561 71 A HA 0.246 4.920 4.320 0.591 0.000 0.234 71 A C -1.704 176.120 177.584 0.400 0.000 1.055 71 A CA -0.718 51.549 52.037 0.383 0.000 0.756 71 A CB -1.525 17.601 19.000 0.209 0.000 0.986 71 A HN 0.469 nan 8.150 nan 0.000 0.505 72 P HA 0.238 nan 4.420 nan 0.000 0.272 72 P C -2.560 174.655 177.300 -0.142 0.000 1.223 72 P CA -1.026 61.888 63.100 -0.310 0.000 0.784 72 P CB -0.254 31.027 31.700 -0.699 0.000 0.923 73 P HA 0.177 nan 4.420 nan 0.000 0.274 73 P C -0.337 176.959 177.300 -0.006 0.000 1.237 73 P CA -0.044 63.010 63.100 -0.077 0.000 0.793 73 P CB 0.597 32.220 31.700 -0.129 0.000 0.977 74 Q N 0.675 120.465 119.800 -0.016 0.000 2.204 74 Q HA 0.621 5.316 4.340 0.591 0.000 0.254 74 Q C 0.277 176.241 176.000 -0.060 0.000 0.981 74 Q CA -0.724 55.083 55.803 0.007 0.000 0.897 74 Q CB 1.634 30.365 28.738 -0.011 0.000 1.273 74 Q HN 0.562 nan 8.270 nan 0.000 0.464 75 I N -2.785 117.745 120.570 -0.066 0.000 3.145 75 I HA 0.550 5.075 4.170 0.591 0.000 0.313 75 I C -0.912 175.130 176.117 -0.125 0.000 1.122 75 I CA -1.104 60.117 61.300 -0.132 0.000 0.987 75 I CB 2.425 40.293 38.000 -0.219 0.000 1.236 75 I HN 0.185 nan 8.210 nan 0.000 0.453 76 D N 2.174 122.484 120.400 -0.150 0.000 2.304 76 D HA 0.203 5.198 4.640 0.591 0.000 0.250 76 D C -0.244 175.877 176.300 -0.298 0.000 1.107 76 D CA 0.342 54.233 54.000 -0.181 0.000 0.885 76 D CB 0.946 41.655 40.800 -0.152 0.000 1.192 76 D HN 0.759 nan 8.370 nan 0.000 0.436 77 N N 0.184 118.663 118.700 -0.369 0.000 2.716 77 N HA -0.166 4.929 4.740 0.591 0.000 0.250 77 N C -0.149 175.105 175.510 -0.426 0.000 1.033 77 N CA 1.062 53.748 53.050 -0.607 0.000 0.727 77 N CB -0.474 37.088 38.487 -1.542 0.000 0.950 77 N HN 0.589 nan 8.380 nan 0.000 0.541 78 G N -0.770 107.896 108.800 -0.223 0.000 2.698 78 G HA2 0.694 5.009 3.960 0.591 0.000 0.293 78 G HA3 0.694 5.009 3.960 0.591 0.000 0.293 78 G C -0.893 173.980 174.900 -0.045 0.000 1.437 78 G CA -0.716 44.318 45.100 -0.110 0.000 0.852 78 G HN 0.321 nan 8.290 nan 0.000 0.499 79 I N -1.990 118.576 120.570 -0.008 0.000 3.174 79 I HA 0.759 5.284 4.170 0.591 0.000 0.313 79 I C -0.900 175.178 176.117 -0.065 0.000 1.155 79 I CA -1.506 59.782 61.300 -0.020 0.000 0.977 79 I CB 2.233 40.207 38.000 -0.044 0.000 1.248 79 I HN 0.397 nan 8.210 nan 0.000 0.453 80 I N 1.936 122.410 120.570 -0.160 0.000 2.428 80 I HA 0.299 4.824 4.170 0.591 0.000 0.296 80 I C -0.280 175.710 176.117 -0.212 0.000 0.985 80 I CA -0.439 60.647 61.300 -0.357 0.000 1.260 80 I CB 1.561 39.322 38.000 -0.398 0.000 1.389 80 I HN 0.592 nan 8.210 nan 0.000 0.484 81 Q N 4.364 124.032 119.800 -0.219 0.000 2.296 81 Q HA 0.349 5.044 4.340 0.591 0.000 0.257 81 Q C 0.469 176.422 176.000 -0.078 0.000 0.942 81 Q CA -0.417 55.316 55.803 -0.116 0.000 0.939 81 Q CB 1.392 30.076 28.738 -0.089 0.000 1.198 81 Q HN 0.938 nan 8.270 nan 0.000 0.429 82 G N 2.818 111.591 108.800 -0.046 0.000 2.352 82 G HA2 -0.321 3.994 3.960 0.591 0.000 0.283 82 G HA3 -0.321 3.994 3.960 0.591 0.000 0.283 82 G C -0.163 174.740 174.900 0.005 0.000 0.946 82 G CA 0.355 45.444 45.100 -0.019 0.000 1.317 82 G HN 0.702 nan 8.290 nan 0.000 0.478 83 E N -0.387 119.813 120.200 0.001 0.000 2.414 83 E HA 0.380 5.085 4.350 0.591 0.000 0.263 83 E C 1.143 177.765 176.600 0.037 0.000 1.000 83 E CA -0.194 56.242 56.400 0.059 0.000 0.914 83 E CB 0.448 30.166 29.700 0.031 0.000 0.948 83 E HN 0.500 nan 8.360 nan 0.000 0.444 84 R N 1.923 122.442 120.500 0.031 0.000 2.705 84 R HA 0.200 4.895 4.340 0.591 0.000 0.246 84 R C 0.325 176.492 176.300 -0.222 0.000 1.142 84 R CA -0.394 55.606 56.100 -0.167 0.000 1.114 84 R CB 0.531 30.622 30.300 -0.350 0.000 1.256 84 R HN 0.492 nan 8.270 nan 0.000 0.536 85 D N -0.518 119.727 120.400 -0.257 0.000 2.183 85 D HA 0.018 5.013 4.640 0.591 0.000 0.205 85 D C -0.023 176.021 176.300 -0.427 0.000 0.962 85 D CA 1.418 55.233 54.000 -0.309 0.000 0.849 85 D CB 0.229 40.839 40.800 -0.317 0.000 0.978 85 D HN 0.246 nan 8.370 nan 0.000 0.488 86 H N -1.443 117.474 119.070 -0.255 0.000 2.865 86 H HA 0.353 5.265 4.556 0.594 0.000 0.372 86 H C -1.120 174.038 175.328 -0.283 0.000 1.173 86 H CA -0.515 55.461 56.048 -0.121 0.000 1.147 86 H CB 1.211 30.998 29.762 0.042 0.000 1.805 86 H HN -0.091 nan 8.280 nan 0.000 0.553 87 Y N -0.047 120.491 120.300 0.398 0.000 2.331 87 Y HA 0.461 5.365 4.550 0.590 0.000 0.326 87 Y C 0.589 176.484 175.900 -0.008 0.000 1.020 87 Y CA -0.657 57.548 58.100 0.176 0.000 1.136 87 Y CB 2.121 40.686 38.460 0.176 0.000 1.157 87 Y HN 0.765 nan 8.280 nan 0.000 0.444 88 G N 0.862 109.692 108.800 0.050 0.000 3.016 88 G HA2 0.236 4.551 3.960 0.591 0.000 0.270 88 G HA3 0.236 4.551 3.960 0.591 0.000 0.270 88 G C -1.565 173.316 174.900 -0.032 0.000 1.352 88 G CA -0.822 44.189 45.100 -0.149 0.000 1.060 88 G HN 0.505 nan 8.290 nan 0.000 0.538 89 Y N 0.488 120.696 120.300 -0.153 0.000 2.904 89 Y HA 0.097 5.005 4.550 0.597 0.000 0.336 89 Y C 1.689 177.590 175.900 0.002 0.000 1.263 89 Y CA 0.893 58.947 58.100 -0.077 0.000 1.547 89 Y CB 0.448 38.867 38.460 -0.069 0.000 1.272 89 Y HN 0.713 nan 8.280 nan 0.000 0.596 90 R N 0.690 120.919 120.500 -0.453 0.000 3.928 90 R HA -0.274 4.421 4.340 0.591 0.000 0.417 90 R C 0.022 176.310 176.300 -0.019 0.000 0.647 90 R CA 1.766 57.609 56.100 -0.427 0.000 1.610 90 R CB -1.477 28.368 30.300 -0.759 0.000 2.164 90 R HN 0.972 nan 8.270 nan 0.000 0.406 91 Q N 0.994 120.816 119.800 0.036 0.000 2.414 91 Q HA 0.218 4.913 4.340 0.591 0.000 0.288 91 Q C 0.331 176.471 176.000 0.234 0.000 1.086 91 Q CA 1.347 57.257 55.803 0.178 0.000 0.943 91 Q CB 0.539 29.454 28.738 0.295 0.000 1.282 91 Q HN 0.503 nan 8.270 nan 0.000 0.438 92 S N -0.598 115.205 115.700 0.172 0.000 2.549 92 S HA 0.645 5.470 4.470 0.591 0.000 0.280 92 S C -0.787 173.731 174.600 -0.137 0.000 1.109 92 S CA -0.974 57.197 58.200 -0.049 0.000 0.905 92 S CB 1.925 64.951 63.200 -0.292 0.000 1.081 92 S HN 0.533 nan 8.310 nan 0.000 0.477 93 V N 0.629 120.329 119.914 -0.356 0.000 2.604 93 V HA 0.826 5.301 4.120 0.591 0.000 0.305 93 V C -0.649 175.133 176.094 -0.520 0.000 1.043 93 V CA -0.039 61.976 62.300 -0.476 0.000 0.888 93 V CB 1.522 32.879 31.823 -0.775 0.000 0.995 93 V HN 1.002 nan 8.190 nan 0.000 0.429 94 T N 6.078 120.356 114.554 -0.460 0.000 2.823 94 T HA 0.667 5.372 4.350 0.591 0.000 0.279 94 T C -1.165 173.187 174.700 -0.579 0.000 0.998 94 T CA 0.052 61.906 62.100 -0.409 0.000 0.994 94 T CB 0.852 69.620 68.868 -0.167 0.000 0.960 94 T HN 0.677 nan 8.240 nan 0.000 0.448 95 Y N 1.127 121.172 120.300 -0.425 0.000 2.387 95 Y HA 0.654 5.559 4.550 0.591 0.000 0.330 95 Y C 0.384 176.052 175.900 -0.387 0.000 1.133 95 Y CA -0.938 56.949 58.100 -0.354 0.000 1.152 95 Y CB 1.476 39.754 38.460 -0.305 0.000 1.215 95 Y HN 0.699 nan 8.280 nan 0.000 0.466 96 A N 1.377 124.161 122.820 -0.059 0.000 2.398 96 A HA 0.598 5.273 4.320 0.591 0.000 0.301 96 A C -1.311 176.273 177.584 0.001 0.000 1.041 96 A CA -0.663 51.355 52.037 -0.032 0.000 0.711 96 A CB 0.417 19.410 19.000 -0.012 0.000 1.240 96 A HN 0.850 nan 8.150 nan 0.000 0.420 97 c N 2.677 121.294 118.600 0.027 0.000 2.514 97 c HA 0.296 5.220 4.570 0.591 0.000 0.392 97 c C 0.840 174.972 174.090 0.070 0.000 1.294 97 c CA -0.650 55.703 56.329 0.041 0.000 1.957 97 c CB -0.505 42.063 42.510 0.096 0.000 2.541 97 c HN 0.881 nan 8.230 nan 0.000 0.569 98 N N 1.957 120.682 118.700 0.042 0.000 2.340 98 N HA 0.031 5.126 4.740 0.591 0.000 0.236 98 N C 0.077 175.717 175.510 0.216 0.000 1.296 98 N CA 0.022 53.125 53.050 0.089 0.000 0.896 98 N CB 0.367 38.858 38.487 0.007 0.000 1.127 98 N HN 0.655 nan 8.380 nan 0.000 0.442 99 K N 0.380 120.873 120.400 0.155 0.000 2.367 99 K HA 0.039 4.714 4.320 0.591 0.000 0.275 99 K C 0.717 177.408 176.600 0.151 0.000 1.125 99 K CA 0.817 57.179 56.287 0.126 0.000 1.133 99 K CB -0.740 31.807 32.500 0.078 0.000 0.875 99 K HN 0.695 nan 8.250 nan 0.000 0.467 100 G N 3.391 112.240 108.800 0.082 0.000 2.253 100 G HA2 -0.200 4.115 3.960 0.591 0.000 0.209 100 G HA3 -0.200 4.115 3.960 0.591 0.000 0.209 100 G C -0.382 174.379 174.900 -0.232 0.000 0.997 100 G CA -0.334 44.716 45.100 -0.082 0.000 0.640 100 G HN 0.502 nan 8.290 nan 0.000 0.496 101 F N 1.884 121.834 119.950 -0.000 0.000 2.425 101 F HA 0.684 5.566 4.527 0.592 0.000 0.331 101 F C 0.881 176.682 175.800 0.002 0.000 1.085 101 F CA 0.049 58.047 58.000 -0.002 0.000 1.028 101 F CB 2.029 41.025 39.000 -0.007 0.000 1.177 101 F HN 0.139 nan 8.300 nan 0.000 0.487 102 T N 1.121 115.773 114.554 0.163 0.000 2.855 102 T HA 0.494 5.199 4.350 0.591 0.000 0.281 102 T C -0.474 174.286 174.700 0.100 0.000 1.007 102 T CA -0.903 61.257 62.100 0.100 0.000 1.009 102 T CB 1.188 70.085 68.868 0.049 0.000 0.983 102 T HN 0.689 nan 8.240 nan 0.000 0.455 103 M N 4.933 124.580 119.600 0.079 0.000 2.146 103 M HA 0.377 5.212 4.480 0.591 0.000 0.352 103 M C -1.171 175.153 176.300 0.041 0.000 1.343 103 M CA -0.742 54.591 55.300 0.056 0.000 1.115 103 M CB 0.072 32.712 32.600 0.067 0.000 1.657 103 M HN 0.559 nan 8.290 nan 0.000 0.471 104 I N 4.465 125.046 120.570 0.018 0.000 2.412 104 I HA 0.756 5.281 4.170 0.591 0.000 0.296 104 I C 0.749 176.859 176.117 -0.011 0.000 0.987 104 I CA -0.152 61.153 61.300 0.009 0.000 1.180 104 I CB 0.380 38.384 38.000 0.005 0.000 1.340 104 I HN 0.942 nan 8.210 nan 0.000 0.455 105 G N 5.626 114.426 108.800 -0.000 0.000 2.582 105 G HA2 -0.150 4.165 3.960 0.591 0.000 0.222 105 G HA3 -0.150 4.165 3.960 0.591 0.000 0.222 105 G C -0.606 174.303 174.900 0.016 0.000 1.311 105 G CA -0.714 44.381 45.100 -0.008 0.000 0.915 105 G HN 0.640 nan 8.290 nan 0.000 0.528 106 E N -0.750 119.459 120.200 0.016 0.000 2.343 106 E HA 0.336 5.040 4.350 0.591 0.000 0.269 106 E C 1.257 177.902 176.600 0.074 0.000 1.047 106 E CA -0.460 55.978 56.400 0.064 0.000 0.874 106 E CB 0.674 30.422 29.700 0.080 0.000 1.033 106 E HN 0.587 nan 8.360 nan 0.000 0.409 107 H N 1.513 120.604 119.070 0.036 0.000 2.423 107 H HA -0.034 4.876 4.556 0.591 0.000 0.297 107 H C -0.153 175.203 175.328 0.047 0.000 1.075 107 H CA 1.243 57.316 56.048 0.041 0.000 1.342 107 H CB 0.494 30.276 29.762 0.033 0.000 1.395 107 H HN 0.391 nan 8.280 nan 0.000 0.530 108 S N 0.384 116.128 115.700 0.072 0.000 2.533 108 S HA 0.443 5.267 4.470 0.591 0.000 0.271 108 S C -0.471 174.015 174.600 -0.190 0.000 1.143 108 S CA -1.028 57.115 58.200 -0.095 0.000 0.891 108 S CB 1.913 65.008 63.200 -0.175 0.000 1.105 108 S HN 0.324 nan 8.310 nan 0.000 0.468 109 I N -0.199 120.223 120.570 -0.245 0.000 2.607 109 I HA 0.734 5.258 4.170 0.591 0.000 0.305 109 I C -1.644 174.355 176.117 -0.196 0.000 0.995 109 I CA -1.268 59.969 61.300 -0.106 0.000 1.148 109 I CB 1.326 39.314 38.000 -0.021 0.000 1.323 109 I HN 0.787 nan 8.210 nan 0.000 0.461 110 Y N 3.146 123.613 120.300 0.278 0.000 2.446 110 Y HA 0.419 5.323 4.550 0.591 0.000 0.345 110 Y C 0.204 176.293 175.900 0.314 0.000 0.984 110 Y CA -0.933 57.340 58.100 0.290 0.000 1.058 110 Y CB 1.596 40.132 38.460 0.128 0.000 1.220 110 Y HN 0.743 nan 8.280 nan 0.000 0.455 111 c N 3.663 122.393 118.600 0.217 0.000 2.629 111 c HA 0.554 5.478 4.570 0.591 0.000 0.410 111 c C 0.639 174.718 174.090 -0.017 0.000 1.339 111 c CA 0.188 56.356 56.329 -0.268 0.000 1.810 111 c CB -1.536 40.679 42.510 -0.491 0.000 2.549 111 c HN 0.914 nan 8.230 nan 0.000 0.589 112 T N 3.242 117.775 114.554 -0.034 0.000 2.910 112 T HA 0.689 5.393 4.350 0.591 0.000 0.287 112 T C -0.450 174.251 174.700 0.003 0.000 1.050 112 T CA -0.389 61.754 62.100 0.071 0.000 1.011 112 T CB 1.425 70.344 68.868 0.084 0.000 1.195 112 T HN 1.612 nan 8.240 nan 0.000 0.540 113 V N 0.076 119.994 119.914 0.007 0.000 2.443 113 V HA 0.658 5.133 4.120 0.591 0.000 0.293 113 V C -0.898 175.173 176.094 -0.039 0.000 1.021 113 V CA -0.736 61.534 62.300 -0.050 0.000 0.848 113 V CB 0.933 32.692 31.823 -0.108 0.000 0.998 113 V HN 1.078 nan 8.190 nan 0.000 0.424 114 N N 4.815 123.498 118.700 -0.029 0.000 2.448 114 N HA 0.362 5.456 4.740 0.591 0.000 0.279 114 N C -0.469 175.033 175.510 -0.015 0.000 1.025 114 N CA -0.454 52.587 53.050 -0.016 0.000 0.898 114 N CB 0.935 39.423 38.487 0.000 0.000 1.303 114 N HN 0.877 nan 8.380 nan 0.000 0.495 115 N N 3.081 121.772 118.700 -0.015 0.000 2.738 115 N HA -0.165 4.930 4.740 0.591 0.000 0.249 115 N C -1.031 174.474 175.510 -0.009 0.000 1.047 115 N CA 1.003 54.047 53.050 -0.009 0.000 0.707 115 N CB -0.920 37.565 38.487 -0.002 0.000 0.937 115 N HN 0.810 nan 8.380 nan 0.000 0.545 116 D N -0.812 119.577 120.400 -0.019 0.000 2.708 116 D HA -0.213 4.782 4.640 0.591 0.000 0.236 116 D C 0.056 176.346 176.300 -0.016 0.000 1.146 116 D CA 1.710 55.700 54.000 -0.018 0.000 0.662 116 D CB -0.729 40.073 40.800 0.004 0.000 1.059 116 D HN 0.808 nan 8.370 nan 0.000 0.428 117 E N -0.782 119.403 120.200 -0.026 0.000 2.290 117 E HA 0.547 5.252 4.350 0.591 0.000 0.274 117 E C 0.093 176.665 176.600 -0.046 0.000 0.889 117 E CA -0.728 55.658 56.400 -0.023 0.000 0.760 117 E CB 1.265 30.961 29.700 -0.006 0.000 1.206 117 E HN 0.082 nan 8.360 nan 0.000 0.419 118 G N 3.751 112.513 108.800 -0.062 0.000 2.335 118 G HA2 0.252 4.567 3.960 0.591 0.000 0.268 118 G HA3 0.252 4.567 3.960 0.591 0.000 0.268 118 G C -0.550 174.266 174.900 -0.141 0.000 1.228 118 G CA -0.046 44.982 45.100 -0.119 0.000 0.968 118 G HN 0.505 nan 8.290 nan 0.000 0.459 119 E N 1.347 121.451 120.200 -0.159 0.000 2.293 119 E HA 0.226 4.931 4.350 0.591 0.000 0.270 119 E C -0.991 175.527 176.600 -0.137 0.000 0.879 119 E CA -0.733 55.604 56.400 -0.105 0.000 0.756 119 E CB 2.035 31.734 29.700 -0.002 0.000 1.208 119 E HN 0.591 nan 8.360 nan 0.000 0.428 120 W N 1.434 122.769 121.300 0.057 0.000 2.202 120 W HA -0.011 5.006 4.660 0.596 0.000 0.332 120 W C 2.023 178.584 176.519 0.069 0.000 1.263 120 W CA 0.101 57.478 57.345 0.054 0.000 1.223 120 W CB 0.934 30.412 29.460 0.030 0.000 1.128 120 W HN 0.671 nan 8.180 nan 0.000 0.573 121 S N 1.655 117.604 115.700 0.415 0.000 2.359 121 S HA -0.028 4.796 4.470 0.591 0.000 0.223 121 S C 0.851 175.576 174.600 0.210 0.000 1.039 121 S CA 1.309 59.680 58.200 0.285 0.000 1.042 121 S CB -0.652 62.766 63.200 0.363 0.000 0.915 121 S HN 0.692 nan 8.310 nan 0.000 0.439 122 G N 0.619 109.539 108.800 0.200 0.000 2.753 122 G HA2 0.605 4.919 3.960 0.591 0.000 0.303 122 G HA3 0.605 4.919 3.960 0.591 0.000 0.303 122 G C -3.298 171.642 174.900 0.067 0.000 1.242 122 G CA -0.612 44.558 45.100 0.117 0.000 0.810 122 G HN 0.376 nan 8.290 nan 0.000 0.515 123 P HA 0.415 nan 4.420 nan 0.000 0.294 123 P C -2.576 174.635 177.300 -0.147 0.000 1.294 123 P CA -1.373 61.691 63.100 -0.060 0.000 0.827 123 P CB 1.326 32.998 31.700 -0.047 0.000 0.992 124 P HA 0.078 nan 4.420 nan 0.000 0.267 124 P C -2.217 174.832 177.300 -0.418 0.000 1.201 124 P CA -0.585 62.190 63.100 -0.541 0.000 0.775 124 P CB -0.791 30.461 31.700 -0.746 0.000 0.854 125 P HA 0.147 nan 4.420 nan 0.000 0.286 125 P C -0.563 176.588 177.300 -0.248 0.000 1.293 125 P CA 0.065 63.007 63.100 -0.263 0.000 0.770 125 P CB 0.702 32.280 31.700 -0.204 0.000 1.206 126 E N -0.986 119.129 120.200 -0.142 0.000 2.272 126 E HA 0.378 5.083 4.350 0.591 0.000 0.269 126 E C -1.579 174.991 176.600 -0.051 0.000 0.877 126 E CA -0.757 55.579 56.400 -0.107 0.000 0.755 126 E CB 1.311 30.968 29.700 -0.071 0.000 1.192 126 E HN 0.311 nan 8.360 nan 0.000 0.422 127 c N 4.181 122.753 118.600 -0.048 0.000 2.295 127 c HA 0.575 5.500 4.570 0.591 0.000 0.331 127 c C 0.245 174.442 174.090 0.178 0.000 1.280 127 c CA -0.531 55.821 56.329 0.038 0.000 1.746 127 c CB 0.014 42.478 42.510 -0.076 0.000 2.328 127 c HN 0.688 nan 8.230 nan 0.000 0.521 128 R N 1.295 121.948 120.500 0.255 0.000 2.892 128 R HA 0.608 5.302 4.340 0.591 0.000 0.265 128 R C 0.624 177.026 176.300 0.171 0.000 1.025 128 R CA -0.295 55.946 56.100 0.234 0.000 0.982 128 R CB 1.359 31.715 30.300 0.094 0.000 1.185 128 R HN 0.913 nan 8.270 nan 0.000 0.484 129 G N 0.000 108.802 108.800 0.003 0.000 5.446 129 G HA2 0.000 4.315 3.960 0.591 0.000 0.244 129 G HA3 0.000 4.315 3.960 0.591 0.000 0.244 129 G CA 0.000 44.947 45.100 -0.255 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925