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 3ew2_1_C DATA FIRST_RESID 5 DATA SEQUENCE NFKDFSSIAS ASSSWQNQSG STMIIQVDSF GNVSGQYVNR AQGTGcQNSP DATA SEQUENCE YPLTGRVNGT FIAFSVGWNN STENcNSATG WTGYAQVNGN NTEIVTSWNL DATA SEQUENCE AYEGGSGPAI EQGQDTFQYV PTTE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.542 175.510 0.053 0.000 1.280 5 N CA 0.000 53.072 53.050 0.037 0.000 0.885 5 N CB 0.000 38.491 38.487 0.007 0.000 1.341 6 F N 1.697 121.585 119.950 -0.103 0.000 2.635 6 F HA -0.003 4.523 4.527 -0.001 0.000 0.379 6 F C 1.293 177.026 175.800 -0.112 0.000 1.094 6 F CA 0.874 58.801 58.000 -0.121 0.000 1.300 6 F CB 1.204 40.119 39.000 -0.141 0.000 1.035 6 F HN 0.109 nan 8.300 nan 0.000 0.581 7 K N 2.394 122.343 120.400 -0.751 0.000 2.313 7 K HA 0.155 4.474 4.320 -0.001 0.000 0.215 7 K C -0.525 175.595 176.600 -0.801 0.000 1.109 7 K CA 0.187 56.152 56.287 -0.536 0.000 0.895 7 K CB 0.137 32.435 32.500 -0.336 0.000 1.234 7 K HN 0.793 nan 8.250 nan 0.000 0.463 8 D N -2.040 117.769 120.400 -0.986 0.000 2.531 8 D HA 0.244 4.884 4.640 -0.001 0.000 0.244 8 D C -0.214 175.600 176.300 -0.810 0.000 1.090 8 D CA -0.626 52.972 54.000 -0.670 0.000 0.989 8 D CB 1.057 41.680 40.800 -0.295 0.000 1.433 8 D HN -0.010 nan 8.370 nan 0.000 0.492 9 F N 0.100 119.937 119.950 -0.190 0.000 2.641 9 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 9 F C 2.288 178.064 175.800 -0.040 0.000 1.146 9 F CA 0.713 58.725 58.000 0.020 0.000 1.464 9 F CB 0.195 39.261 39.000 0.109 0.000 1.101 9 F HN 0.277 nan 8.300 nan 0.000 0.585 10 S N -2.035 113.680 115.700 0.026 0.000 2.522 10 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 10 S C 1.860 176.422 174.600 -0.063 0.000 0.986 10 S CA 0.838 59.031 58.200 -0.011 0.000 0.929 10 S CB -0.341 62.837 63.200 -0.038 0.000 0.769 10 S HN 0.169 nan 8.310 nan 0.000 0.529 11 S N 2.137 117.740 115.700 -0.161 0.000 2.453 11 S HA 0.157 4.626 4.470 -0.001 0.000 0.231 11 S C 1.432 176.016 174.600 -0.026 0.000 1.005 11 S CA 1.022 59.126 58.200 -0.161 0.000 0.949 11 S CB -0.509 62.487 63.200 -0.341 0.000 0.774 11 S HN 0.874 nan 8.310 nan 0.000 0.510 12 I N -0.928 119.692 120.570 0.083 0.000 3.914 12 I HA 0.520 4.689 4.170 -0.001 0.000 0.333 12 I C 0.411 176.606 176.117 0.129 0.000 1.449 12 I CA -0.717 60.683 61.300 0.167 0.000 1.135 12 I CB -0.080 38.140 38.000 0.367 0.000 1.073 12 I HN -0.022 nan 8.210 nan 0.000 0.401 13 A N 0.548 123.406 122.820 0.063 0.000 2.407 13 A HA 0.525 4.845 4.320 -0.001 0.000 0.248 13 A C 1.308 178.892 177.584 0.001 0.000 1.082 13 A CA 0.526 52.576 52.037 0.021 0.000 0.785 13 A CB 0.120 19.106 19.000 -0.024 0.000 1.020 13 A HN 0.579 nan 8.150 nan 0.000 0.489 14 S N -1.626 114.066 115.700 -0.012 0.000 3.228 14 S HA -0.135 4.335 4.470 -0.001 0.000 0.282 14 S C 0.269 174.872 174.600 0.006 0.000 1.286 14 S CA 1.176 59.365 58.200 -0.018 0.000 1.066 14 S CB -2.227 60.952 63.200 -0.036 0.000 1.277 14 S HN 2.312 nan 8.310 nan 0.000 0.661 15 A N 0.467 123.304 122.820 0.029 0.000 2.469 15 A HA 0.828 5.147 4.320 -0.001 0.000 0.299 15 A C 0.076 177.699 177.584 0.065 0.000 1.098 15 A CA -0.326 51.737 52.037 0.043 0.000 0.737 15 A CB 1.436 20.467 19.000 0.052 0.000 1.312 15 A HN 0.308 nan 8.150 nan 0.000 0.414 16 S N 0.798 116.534 115.700 0.060 0.000 2.580 16 S HA 0.582 5.051 4.470 -0.001 0.000 0.274 16 S C 0.285 174.956 174.600 0.119 0.000 1.329 16 S CA 0.134 58.379 58.200 0.076 0.000 1.036 16 S CB 0.526 63.751 63.200 0.042 0.000 0.919 16 S HN 1.278 nan 8.310 nan 0.000 0.515 17 S N 1.401 117.212 115.700 0.185 0.000 2.540 17 S HA 0.618 5.087 4.470 -0.001 0.000 0.275 17 S C -0.859 173.803 174.600 0.104 0.000 1.123 17 S CA -0.879 57.444 58.200 0.206 0.000 0.907 17 S CB 1.561 65.012 63.200 0.419 0.000 1.081 17 S HN 0.405 nan 8.310 nan 0.000 0.476 18 S N 1.781 117.338 115.700 -0.238 0.000 2.480 18 S HA 0.656 5.126 4.470 -0.001 0.000 0.286 18 S C -1.338 172.889 174.600 -0.621 0.000 1.180 18 S CA -0.580 57.446 58.200 -0.290 0.000 1.075 18 S CB 0.021 63.054 63.200 -0.279 0.000 0.996 18 S HN 0.698 nan 8.310 nan 0.000 0.487 19 W N 1.288 122.532 121.300 -0.092 0.000 2.915 19 W HA 0.585 5.244 4.660 -0.001 0.000 0.337 19 W C -0.187 176.355 176.519 0.038 0.000 1.102 19 W CA -0.687 56.655 57.345 -0.005 0.000 1.224 19 W CB 1.165 30.645 29.460 0.035 0.000 1.416 19 W HN 0.455 nan 8.180 nan 0.000 0.503 20 Q N 2.891 122.857 119.800 0.276 0.000 2.337 20 Q HA 0.295 4.635 4.340 -0.001 0.000 0.270 20 Q C -0.287 175.767 176.000 0.090 0.000 1.043 20 Q CA -0.695 55.194 55.803 0.142 0.000 0.794 20 Q CB 1.609 30.358 28.738 0.019 0.000 1.281 20 Q HN 0.602 nan 8.270 nan 0.000 0.446 21 N N 1.739 120.363 118.700 -0.127 0.000 2.448 21 N HA -0.029 4.711 4.740 -0.001 0.000 0.274 21 N C 0.797 176.226 175.510 -0.135 0.000 1.239 21 N CA -0.268 52.574 53.050 -0.346 0.000 0.982 21 N CB 0.393 38.354 38.487 -0.877 0.000 1.199 21 N HN 0.627 nan 8.380 nan 0.000 0.576 22 Q N -0.689 119.050 119.800 -0.102 0.000 2.368 22 Q HA -0.048 4.292 4.340 -0.001 0.000 0.210 22 Q C 0.105 176.094 176.000 -0.018 0.000 0.982 22 Q CA 1.552 57.336 55.803 -0.031 0.000 0.884 22 Q CB -0.788 27.950 28.738 -0.000 0.000 0.933 22 Q HN 0.589 nan 8.270 nan 0.000 0.460 23 S N -0.049 115.637 115.700 -0.025 0.000 2.577 23 S HA 0.381 4.850 4.470 -0.001 0.000 0.219 23 S C 1.067 175.658 174.600 -0.015 0.000 0.962 23 S CA 0.281 58.476 58.200 -0.008 0.000 0.921 23 S CB 0.345 63.548 63.200 0.005 0.000 0.789 23 S HN 0.724 nan 8.310 nan 0.000 0.497 24 G N 1.649 110.433 108.800 -0.026 0.000 2.143 24 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 24 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 24 G C 0.161 175.044 174.900 -0.029 0.000 0.991 24 G CA 0.294 45.378 45.100 -0.025 0.000 0.689 24 G HN 0.484 nan 8.290 nan 0.000 0.522 25 S N -0.530 115.151 115.700 -0.032 0.000 2.601 25 S HA 0.688 5.157 4.470 -0.001 0.000 0.271 25 S C 0.325 174.853 174.600 -0.119 0.000 1.305 25 S CA 0.582 58.752 58.200 -0.051 0.000 1.022 25 S CB 1.700 64.933 63.200 0.055 0.000 0.940 25 S HN 0.513 nan 8.310 nan 0.000 0.525 26 T N 2.776 117.188 114.554 -0.236 0.000 2.893 26 T HA 0.651 5.000 4.350 -0.001 0.000 0.293 26 T C -0.974 173.525 174.700 -0.335 0.000 1.027 26 T CA -0.724 61.270 62.100 -0.176 0.000 0.988 26 T CB 0.677 69.490 68.868 -0.092 0.000 1.043 26 T HN 0.665 nan 8.240 nan 0.000 0.461 27 M N 4.062 123.561 119.600 -0.168 0.000 2.457 27 M HA 0.699 5.179 4.480 -0.001 0.000 0.300 27 M C -1.878 174.424 176.300 0.004 0.000 1.141 27 M CA -0.830 54.365 55.300 -0.176 0.000 0.901 27 M CB 2.005 34.425 32.600 -0.300 0.000 1.687 27 M HN 0.394 nan 8.290 nan 0.000 0.449 28 I N 5.506 126.065 120.570 -0.019 0.000 2.382 28 I HA 0.490 4.659 4.170 -0.001 0.000 0.286 28 I C -0.656 175.468 176.117 0.012 0.000 1.002 28 I CA -0.841 60.478 61.300 0.032 0.000 1.135 28 I CB 1.656 39.656 38.000 0.001 0.000 1.288 28 I HN 0.776 nan 8.210 nan 0.000 0.448 29 I N 2.857 123.469 120.570 0.070 0.000 2.569 29 I HA 0.613 4.783 4.170 -0.001 0.000 0.296 29 I C -1.078 175.061 176.117 0.038 0.000 1.028 29 I CA -0.920 60.372 61.300 -0.013 0.000 1.082 29 I CB 1.825 39.734 38.000 -0.151 0.000 1.264 29 I HN 0.401 nan 8.210 nan 0.000 0.429 30 Q N 4.558 124.355 119.800 -0.006 0.000 2.290 30 Q HA 0.601 4.941 4.340 -0.001 0.000 0.259 30 Q C -0.961 175.036 176.000 -0.004 0.000 0.941 30 Q CA -0.530 55.279 55.803 0.011 0.000 0.912 30 Q CB 2.395 31.134 28.738 0.002 0.000 1.244 30 Q HN 0.607 nan 8.270 nan 0.000 0.441 31 V N 3.280 123.207 119.914 0.021 0.000 2.409 31 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 31 V C -0.517 175.574 176.094 -0.005 0.000 1.020 31 V CA -0.970 61.336 62.300 0.009 0.000 0.848 31 V CB 1.542 33.396 31.823 0.051 0.000 0.990 31 V HN 0.829 nan 8.190 nan 0.000 0.430 32 D N 3.127 123.516 120.400 -0.019 0.000 2.332 32 D HA 0.210 4.850 4.640 -0.001 0.000 0.252 32 D C 1.078 177.299 176.300 -0.131 0.000 1.050 32 D CA -0.405 53.555 54.000 -0.067 0.000 0.970 32 D CB 1.621 42.409 40.800 -0.020 0.000 1.141 32 D HN 0.391 nan 8.370 nan 0.000 0.485 33 S N -0.405 115.098 115.700 -0.329 0.000 2.555 33 S HA -0.013 4.457 4.470 -0.001 0.000 0.230 33 S C 0.981 175.361 174.600 -0.367 0.000 0.978 33 S CA -0.023 57.947 58.200 -0.383 0.000 0.934 33 S CB -0.794 62.127 63.200 -0.465 0.000 0.766 33 S HN 0.505 nan 8.310 nan 0.000 0.533 34 F N 1.825 121.785 119.950 0.017 0.000 2.660 34 F HA 0.460 4.987 4.527 -0.001 0.000 0.297 34 F C 1.786 177.596 175.800 0.017 0.000 1.132 34 F CA -0.253 57.756 58.000 0.016 0.000 1.372 34 F CB -0.156 38.851 39.000 0.011 0.000 1.003 34 F HN 0.326 nan 8.300 nan 0.000 0.524 35 G N 0.336 109.201 108.800 0.107 0.000 2.168 35 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.263 35 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.263 35 G C 0.099 175.028 174.900 0.047 0.000 0.977 35 G CA -0.278 44.867 45.100 0.075 0.000 0.659 35 G HN 0.384 nan 8.290 nan 0.000 0.533 36 N N -0.112 118.624 118.700 0.059 0.000 2.525 36 N HA 0.428 5.167 4.740 -0.001 0.000 0.271 36 N C -0.077 175.424 175.510 -0.014 0.000 1.194 36 N CA 0.146 53.214 53.050 0.030 0.000 0.964 36 N CB 1.993 40.512 38.487 0.054 0.000 1.126 36 N HN 0.098 nan 8.380 nan 0.000 0.452 37 V N 1.155 121.043 119.914 -0.044 0.000 2.495 37 V HA 0.373 4.493 4.120 -0.001 0.000 0.298 37 V C 0.114 176.166 176.094 -0.070 0.000 1.031 37 V CA -0.516 61.729 62.300 -0.091 0.000 0.871 37 V CB 1.666 33.379 31.823 -0.184 0.000 0.988 37 V HN 0.608 nan 8.190 nan 0.000 0.432 38 S N 1.812 117.472 115.700 -0.066 0.000 2.638 38 S HA 1.013 5.483 4.470 -0.001 0.000 0.302 38 S C 0.280 174.835 174.600 -0.075 0.000 1.096 38 S CA 0.135 58.302 58.200 -0.054 0.000 0.953 38 S CB 2.102 65.288 63.200 -0.023 0.000 1.107 38 S HN 1.387 nan 8.310 nan 0.000 0.503 39 G N 0.760 109.524 108.800 -0.060 0.000 2.441 39 G HA2 0.338 4.297 3.960 -0.001 0.000 0.222 39 G HA3 0.338 4.297 3.960 -0.001 0.000 0.222 39 G C -2.521 172.361 174.900 -0.030 0.000 1.254 39 G CA -0.604 44.465 45.100 -0.051 0.000 0.959 39 G HN 0.507 nan 8.290 nan 0.000 0.474 40 Q N -0.700 119.089 119.800 -0.019 0.000 2.315 40 Q HA 0.473 4.812 4.340 -0.001 0.000 0.273 40 Q C -2.084 173.959 176.000 0.071 0.000 1.053 40 Q CA -0.577 55.248 55.803 0.035 0.000 0.817 40 Q CB 2.866 31.618 28.738 0.023 0.000 1.326 40 Q HN 0.614 nan 8.270 nan 0.000 0.423 41 Y N 1.232 121.552 120.300 0.033 0.000 2.328 41 Y HA 0.420 4.969 4.550 -0.001 0.000 0.337 41 Y C -0.623 175.418 175.900 0.236 0.000 0.966 41 Y CA -0.650 57.501 58.100 0.084 0.000 1.136 41 Y CB 1.238 39.723 38.460 0.041 0.000 1.170 41 Y HN 0.335 nan 8.280 nan 0.000 0.470 42 V N 6.374 126.277 119.914 -0.018 0.000 2.318 42 V HA 0.161 4.281 4.120 -0.001 0.000 0.271 42 V C -0.211 175.941 176.094 0.097 0.000 1.030 42 V CA -0.917 61.456 62.300 0.123 0.000 0.844 42 V CB 0.667 32.515 31.823 0.042 0.000 1.015 42 V HN 0.750 nan 8.190 nan 0.000 0.460 43 N N 4.765 123.686 118.700 0.369 0.000 2.520 43 N HA 0.271 5.010 4.740 -0.001 0.000 0.273 43 N C 0.463 176.034 175.510 0.102 0.000 1.155 43 N CA -0.007 53.214 53.050 0.286 0.000 0.967 43 N CB 0.603 39.196 38.487 0.175 0.000 1.092 43 N HN 0.565 nan 8.380 nan 0.000 0.457 44 R N 1.914 122.445 120.500 0.051 0.000 2.592 44 R HA 0.294 4.634 4.340 -0.001 0.000 0.439 44 R C -0.586 175.706 176.300 -0.014 0.000 0.995 44 R CA -0.532 55.574 56.100 0.010 0.000 1.141 44 R CB 0.540 30.842 30.300 0.004 0.000 1.495 44 R HN 0.503 nan 8.270 nan 0.000 0.579 45 A N 2.023 124.824 122.820 -0.033 0.000 2.491 45 A HA 0.033 4.352 4.320 -0.001 0.000 0.261 45 A C 0.545 178.091 177.584 -0.063 0.000 1.101 45 A CA -0.002 52.004 52.037 -0.052 0.000 0.772 45 A CB 0.369 19.315 19.000 -0.090 0.000 1.043 45 A HN 0.159 nan 8.150 nan 0.000 0.501 46 Q N 1.907 121.683 119.800 -0.040 0.000 2.283 46 Q HA 0.157 4.497 4.340 -0.001 0.000 0.301 46 Q C 1.136 177.104 176.000 -0.054 0.000 1.063 46 Q CA 1.774 57.554 55.803 -0.038 0.000 0.952 46 Q CB 0.270 28.995 28.738 -0.022 0.000 1.166 46 Q HN 1.864 nan 8.270 nan 0.000 0.381 47 G N 3.248 112.014 108.800 -0.056 0.000 2.153 47 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.252 47 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.252 47 G C 0.167 175.005 174.900 -0.102 0.000 0.994 47 G CA 0.801 45.862 45.100 -0.066 0.000 0.698 47 G HN 0.928 nan 8.290 nan 0.000 0.521 48 T N -2.012 112.464 114.554 -0.129 0.000 2.952 48 T HA 0.780 5.129 4.350 -0.001 0.000 0.286 48 T C 0.904 175.491 174.700 -0.188 0.000 1.024 48 T CA 0.154 62.134 62.100 -0.201 0.000 1.029 48 T CB 2.297 70.997 68.868 -0.281 0.000 1.094 48 T HN 1.307 nan 8.240 nan 0.000 0.515 49 G N -1.157 107.503 108.800 -0.233 0.000 2.588 49 G HA2 0.418 4.378 3.960 -0.001 0.000 0.281 49 G HA3 0.418 4.378 3.960 -0.001 0.000 0.281 49 G C 0.177 174.940 174.900 -0.228 0.000 1.236 49 G CA -0.530 44.462 45.100 -0.180 0.000 0.969 49 G HN 1.426 nan 8.290 nan 0.000 0.504 50 c N -0.611 117.937 118.600 -0.087 0.000 4.056 50 c HA -0.119 4.450 4.570 -0.001 0.000 0.302 50 c C 0.817 174.938 174.090 0.052 0.000 1.356 50 c CA 0.308 56.652 56.329 0.024 0.000 2.074 50 c CB -2.804 39.614 42.510 -0.154 0.000 1.328 50 c HN 0.765 nan 8.230 nan 0.000 0.684 51 Q N 0.133 119.971 119.800 0.063 0.000 2.205 51 Q HA 0.375 4.715 4.340 -0.001 0.000 0.249 51 Q C 1.018 177.102 176.000 0.141 0.000 0.948 51 Q CA -0.585 55.265 55.803 0.078 0.000 0.895 51 Q CB 0.553 29.300 28.738 0.014 0.000 1.249 51 Q HN 0.552 nan 8.270 nan 0.000 0.458 52 N N -0.397 118.380 118.700 0.128 0.000 2.732 52 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 52 N C -0.894 174.682 175.510 0.110 0.000 1.097 52 N CA 1.500 54.610 53.050 0.100 0.000 0.812 52 N CB -1.293 37.229 38.487 0.058 0.000 1.148 52 N HN 0.637 nan 8.380 nan 0.000 0.572 53 S N -0.728 115.080 115.700 0.179 0.000 2.526 53 S HA 0.674 5.143 4.470 -0.001 0.000 0.293 53 S C -2.932 171.724 174.600 0.093 0.000 1.092 53 S CA -1.346 56.904 58.200 0.082 0.000 0.980 53 S CB 3.617 66.819 63.200 0.004 0.000 1.048 53 S HN -0.084 nan 8.310 nan 0.000 0.483 54 P HA 0.259 nan 4.420 nan 0.000 0.276 54 P C -1.472 175.758 177.300 -0.116 0.000 1.230 54 P CA -0.133 62.993 63.100 0.043 0.000 0.776 54 P CB 0.088 31.790 31.700 0.005 0.000 0.888 55 Y N 3.535 123.917 120.300 0.136 0.000 2.409 55 Y HA 0.399 4.948 4.550 -0.001 0.000 0.339 55 Y C -1.826 174.076 175.900 0.004 0.000 1.033 55 Y CA -2.608 55.533 58.100 0.068 0.000 1.094 55 Y CB 1.335 39.817 38.460 0.035 0.000 1.210 55 Y HN 0.292 nan 8.280 nan 0.000 0.456 56 P HA 0.199 nan 4.420 nan 0.000 0.275 56 P C -1.079 176.223 177.300 0.004 0.000 1.228 56 P CA -0.220 62.899 63.100 0.032 0.000 0.786 56 P CB 0.947 32.654 31.700 0.012 0.000 0.927 57 L N 1.790 123.007 121.223 -0.010 0.000 2.386 57 L HA 0.739 5.078 4.340 -0.001 0.000 0.271 57 L C -0.879 175.976 176.870 -0.026 0.000 0.993 57 L CA -0.226 54.597 54.840 -0.029 0.000 0.819 57 L CB 2.307 44.325 42.059 -0.067 0.000 1.294 57 L HN 0.295 nan 8.230 nan 0.000 0.414 58 T N 2.828 117.388 114.554 0.009 0.000 2.912 58 T HA 0.877 5.226 4.350 -0.001 0.000 0.299 58 T C -0.628 174.106 174.700 0.056 0.000 1.052 58 T CA -0.044 62.062 62.100 0.011 0.000 0.996 58 T CB 1.634 70.508 68.868 0.010 0.000 1.070 58 T HN 0.982 nan 8.240 nan 0.000 0.465 59 G N 2.754 111.570 108.800 0.027 0.000 2.660 59 G HA2 0.659 4.618 3.960 -0.001 0.000 0.290 59 G HA3 0.659 4.618 3.960 -0.001 0.000 0.290 59 G C -1.906 172.998 174.900 0.007 0.000 1.432 59 G CA -0.821 44.311 45.100 0.053 0.000 0.807 59 G HN 0.637 nan 8.290 nan 0.000 0.485 60 R N -0.239 120.269 120.500 0.013 0.000 2.637 60 R HA 0.701 5.041 4.340 -0.001 0.000 0.291 60 R C 0.165 176.440 176.300 -0.041 0.000 0.963 60 R CA -0.715 55.386 56.100 0.002 0.000 0.901 60 R CB 1.409 31.728 30.300 0.032 0.000 1.160 60 R HN 0.829 nan 8.270 nan 0.000 0.457 61 V N -0.391 119.492 119.914 -0.052 0.000 3.093 61 V HA 0.691 4.810 4.120 -0.001 0.000 0.320 61 V C -0.232 175.919 176.094 0.094 0.000 1.093 61 V CA -0.843 61.429 62.300 -0.046 0.000 1.016 61 V CB 2.006 33.748 31.823 -0.135 0.000 1.096 61 V HN 0.762 nan 8.190 nan 0.000 0.452 62 N N 0.538 119.354 118.700 0.195 0.000 2.932 62 N HA 0.481 5.220 4.740 -0.001 0.000 0.242 62 N C 0.132 175.829 175.510 0.311 0.000 1.351 62 N CA 0.846 54.035 53.050 0.232 0.000 0.785 62 N CB 1.144 39.767 38.487 0.226 0.000 1.501 62 N HN 1.611 nan 8.380 nan 0.000 0.584 63 G N 1.882 110.816 108.800 0.223 0.000 2.620 63 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.315 63 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.315 63 G C 0.821 175.817 174.900 0.159 0.000 1.179 63 G CA 0.833 46.025 45.100 0.155 0.000 0.971 63 G HN 0.599 nan 8.290 nan 0.000 0.544 64 T N 1.135 115.653 114.554 -0.059 0.000 3.086 64 T HA 0.540 4.890 4.350 -0.001 0.000 0.250 64 T C 0.069 174.664 174.700 -0.174 0.000 1.074 64 T CA 0.400 62.361 62.100 -0.232 0.000 0.988 64 T CB -0.331 68.251 68.868 -0.478 0.000 0.988 64 T HN 0.294 nan 8.240 nan 0.000 0.530 65 F N 0.845 121.061 119.950 0.445 0.000 2.492 65 F HA 0.682 5.208 4.527 -0.001 0.000 0.327 65 F C -0.138 175.813 175.800 0.251 0.000 1.079 65 F CA -1.390 56.833 58.000 0.372 0.000 0.967 65 F CB 1.589 40.727 39.000 0.230 0.000 1.169 65 F HN -0.112 nan 8.300 nan 0.000 0.472 66 I N 1.485 122.265 120.570 0.351 0.000 2.722 66 I HA 0.810 4.980 4.170 -0.001 0.000 0.295 66 I C -1.686 174.509 176.117 0.129 0.000 1.161 66 I CA -0.611 60.720 61.300 0.052 0.000 1.032 66 I CB 1.787 39.588 38.000 -0.332 0.000 1.244 66 I HN 0.708 nan 8.210 nan 0.000 0.421 67 A N 6.633 129.506 122.820 0.089 0.000 2.393 67 A HA 0.865 5.185 4.320 -0.001 0.000 0.306 67 A C -1.386 176.277 177.584 0.133 0.000 1.050 67 A CA -0.398 51.680 52.037 0.069 0.000 0.724 67 A CB 1.091 20.122 19.000 0.052 0.000 1.248 67 A HN 0.735 nan 8.150 nan 0.000 0.424 68 F N -0.268 119.701 119.950 0.032 0.000 2.662 68 F HA 0.893 5.420 4.527 -0.001 0.000 0.312 68 F C -0.404 175.470 175.800 0.123 0.000 1.113 68 F CA -0.798 57.199 58.000 -0.005 0.000 0.951 68 F CB 1.500 40.408 39.000 -0.154 0.000 1.344 68 F HN 0.404 nan 8.300 nan 0.000 0.462 69 S N 0.699 116.567 115.700 0.280 0.000 2.564 69 S HA 0.822 5.291 4.470 -0.001 0.000 0.274 69 S C -1.605 173.055 174.600 0.101 0.000 1.124 69 S CA -0.822 57.478 58.200 0.168 0.000 0.869 69 S CB 2.062 65.299 63.200 0.062 0.000 1.105 69 S HN 0.687 nan 8.310 nan 0.000 0.472 70 V N 1.292 121.189 119.914 -0.029 0.000 2.668 70 V HA 0.708 4.828 4.120 -0.001 0.000 0.304 70 V C 0.303 176.078 176.094 -0.532 0.000 1.071 70 V CA -0.612 61.483 62.300 -0.342 0.000 0.894 70 V CB 1.945 33.361 31.823 -0.679 0.000 1.008 70 V HN 1.052 nan 8.190 nan 0.000 0.425 71 G N 2.433 111.013 108.800 -0.366 0.000 2.332 71 G HA2 0.472 4.431 3.960 -0.001 0.000 0.310 71 G HA3 0.472 4.431 3.960 -0.001 0.000 0.310 71 G C -0.835 173.909 174.900 -0.259 0.000 1.123 71 G CA -0.417 44.528 45.100 -0.258 0.000 0.873 71 G HN 0.788 nan 8.290 nan 0.000 0.460 72 W N 2.367 123.660 121.300 -0.011 0.000 1.705 72 W HA 0.361 5.020 4.660 -0.001 0.000 0.361 72 W C 0.486 177.075 176.519 0.118 0.000 0.690 72 W CA -0.790 56.454 57.345 -0.167 0.000 1.989 72 W CB 0.333 29.617 29.460 -0.293 0.000 1.903 72 W HN 0.454 nan 8.180 nan 0.000 0.364 73 N N 2.119 121.102 118.700 0.472 0.000 2.478 73 N HA 0.100 4.839 4.740 -0.001 0.000 0.291 73 N C -0.313 175.398 175.510 0.336 0.000 1.090 73 N CA -0.442 52.859 53.050 0.418 0.000 0.911 73 N CB 0.913 39.530 38.487 0.217 0.000 1.546 73 N HN 0.123 nan 8.380 nan 0.000 0.500 74 N N 1.502 120.298 118.700 0.161 0.000 2.241 74 N HA 0.096 4.835 4.740 -0.001 0.000 0.238 74 N C -0.035 175.438 175.510 -0.061 0.000 1.244 74 N CA 0.428 53.412 53.050 -0.111 0.000 0.880 74 N CB -0.119 38.025 38.487 -0.572 0.000 1.179 74 N HN 0.596 nan 8.380 nan 0.000 0.513 75 S N -2.575 113.138 115.700 0.022 0.000 2.929 75 S HA -0.283 4.187 4.470 -0.001 0.000 0.271 75 S C 0.891 175.498 174.600 0.013 0.000 1.295 75 S CA 1.738 59.951 58.200 0.021 0.000 1.277 75 S CB -2.562 60.641 63.200 0.005 0.000 1.557 75 S HN 0.362 nan 8.310 nan 0.000 0.666 76 T N 0.817 115.367 114.554 -0.007 0.000 2.983 76 T HA 0.345 4.694 4.350 -0.001 0.000 0.250 76 T C 0.485 175.226 174.700 0.068 0.000 1.037 76 T CA 0.991 63.097 62.100 0.010 0.000 1.142 76 T CB 0.017 68.868 68.868 -0.028 0.000 0.876 76 T HN 0.729 nan 8.240 nan 0.000 0.455 77 E N 1.110 121.390 120.200 0.133 0.000 2.311 77 E HA 0.316 4.666 4.350 -0.001 0.000 0.281 77 E C -1.861 174.907 176.600 0.279 0.000 0.905 77 E CA -0.584 55.934 56.400 0.196 0.000 0.778 77 E CB 1.161 30.997 29.700 0.227 0.000 1.240 77 E HN -0.048 nan 8.360 nan 0.000 0.410 78 N N 3.392 122.208 118.700 0.193 0.000 2.469 78 N HA 0.212 4.951 4.740 -0.001 0.000 0.253 78 N C -0.436 175.160 175.510 0.144 0.000 0.970 78 N CA -0.461 52.704 53.050 0.191 0.000 0.940 78 N CB 0.803 39.371 38.487 0.136 0.000 1.128 78 N HN 0.452 nan 8.380 nan 0.000 0.503 79 c N 2.246 120.934 118.600 0.147 0.000 2.791 79 c HA 0.325 4.895 4.570 -0.001 0.000 0.270 79 c C 0.899 175.047 174.090 0.097 0.000 1.257 79 c CA -0.399 55.971 56.329 0.068 0.000 1.699 79 c CB -2.128 40.353 42.510 -0.049 0.000 1.904 79 c HN 0.922 nan 8.230 nan 0.000 0.603 80 N N 1.446 120.229 118.700 0.139 0.000 2.671 80 N HA -0.177 4.563 4.740 -0.001 0.000 0.261 80 N C -0.398 175.202 175.510 0.149 0.000 1.053 80 N CA 0.566 53.693 53.050 0.128 0.000 0.732 80 N CB -0.539 38.004 38.487 0.095 0.000 0.887 80 N HN 0.729 nan 8.380 nan 0.000 0.546 81 S N -0.928 114.893 115.700 0.202 0.000 2.636 81 S HA 0.900 5.369 4.470 -0.001 0.000 0.268 81 S C -1.004 173.780 174.600 0.307 0.000 1.159 81 S CA -0.399 57.947 58.200 0.243 0.000 0.815 81 S CB 2.123 65.464 63.200 0.236 0.000 1.130 81 S HN 0.760 nan 8.310 nan 0.000 0.471 82 A N 0.090 123.066 122.820 0.259 0.000 2.566 82 A HA 0.951 5.270 4.320 -0.001 0.000 0.292 82 A C -0.876 176.786 177.584 0.130 0.000 1.112 82 A CA -0.821 51.287 52.037 0.119 0.000 0.707 82 A CB 1.745 20.762 19.000 0.029 0.000 1.302 82 A HN 0.985 nan 8.150 nan 0.000 0.409 83 T N 0.189 114.729 114.554 -0.025 0.000 3.032 83 T HA 0.650 5.000 4.350 -0.001 0.000 0.312 83 T C -0.243 174.304 174.700 -0.255 0.000 1.078 83 T CA -0.018 61.975 62.100 -0.178 0.000 1.028 83 T CB 1.818 70.512 68.868 -0.290 0.000 1.091 83 T HN 1.386 nan 8.240 nan 0.000 0.457 84 G N 1.561 110.193 108.800 -0.279 0.000 2.530 84 G HA2 0.637 4.596 3.960 -0.001 0.000 0.316 84 G HA3 0.637 4.596 3.960 -0.001 0.000 0.316 84 G C -1.084 173.665 174.900 -0.252 0.000 1.298 84 G CA -0.642 44.372 45.100 -0.143 0.000 0.948 84 G HN 0.563 nan 8.290 nan 0.000 0.486 85 W N 1.095 122.118 121.300 -0.461 0.000 2.570 85 W HA 0.563 5.222 4.660 -0.001 0.000 0.337 85 W C -0.487 175.797 176.519 -0.393 0.000 1.067 85 W CA -0.576 56.494 57.345 -0.458 0.000 1.229 85 W CB 2.785 31.651 29.460 -0.989 0.000 1.355 85 W HN 0.378 nan 8.180 nan 0.000 0.555 86 T N 1.001 115.592 114.554 0.063 0.000 2.916 86 T HA 0.743 5.092 4.350 -0.001 0.000 0.298 86 T C -0.028 174.775 174.700 0.171 0.000 1.031 86 T CA -0.442 61.712 62.100 0.090 0.000 0.993 86 T CB 2.324 71.234 68.868 0.071 0.000 1.045 86 T HN 0.743 nan 8.240 nan 0.000 0.454 87 G N 1.220 110.165 108.800 0.241 0.000 2.364 87 G HA2 0.571 4.530 3.960 -0.001 0.000 0.286 87 G HA3 0.571 4.530 3.960 -0.001 0.000 0.286 87 G C -2.362 172.815 174.900 0.462 0.000 1.241 87 G CA -0.719 44.551 45.100 0.283 0.000 0.887 87 G HN 0.926 nan 8.290 nan 0.000 0.484 88 Y N -1.848 118.646 120.300 0.323 0.000 2.571 88 Y HA 0.866 5.415 4.550 -0.001 0.000 0.341 88 Y C 0.058 176.047 175.900 0.149 0.000 1.076 88 Y CA -1.216 57.034 58.100 0.250 0.000 1.029 88 Y CB 1.013 39.572 38.460 0.165 0.000 1.308 88 Y HN 1.167 nan 8.280 nan 0.000 0.461 89 A N 2.419 125.319 122.820 0.135 0.000 2.271 89 A HA 0.815 5.135 4.320 -0.001 0.000 0.288 89 A C -0.584 176.995 177.584 -0.008 0.000 1.094 89 A CA -0.156 51.776 52.037 -0.174 0.000 0.828 89 A CB 0.893 19.433 19.000 -0.768 0.000 1.091 89 A HN 0.965 nan 8.150 nan 0.000 0.493 90 Q N -1.422 118.313 119.800 -0.108 0.000 2.804 90 Q HA 0.606 4.945 4.340 -0.001 0.000 0.302 90 Q C -1.964 174.018 176.000 -0.031 0.000 0.885 90 Q CA -0.971 54.847 55.803 0.025 0.000 0.759 90 Q CB 1.423 30.255 28.738 0.157 0.000 1.465 90 Q HN 0.440 nan 8.270 nan 0.000 0.432 91 V N 1.777 121.714 119.914 0.039 0.000 2.370 91 V HA 0.489 4.609 4.120 -0.001 0.000 0.283 91 V C -0.709 175.412 176.094 0.046 0.000 1.023 91 V CA -0.402 61.919 62.300 0.035 0.000 0.857 91 V CB 1.160 33.018 31.823 0.060 0.000 0.985 91 V HN 0.682 nan 8.190 nan 0.000 0.443 92 N N 3.074 121.799 118.700 0.042 0.000 2.240 92 N HA 0.603 5.343 4.740 -0.001 0.000 0.302 92 N C 0.474 176.007 175.510 0.039 0.000 1.106 92 N CA 0.203 53.280 53.050 0.045 0.000 0.778 92 N CB 2.519 41.037 38.487 0.052 0.000 1.431 92 N HN 0.875 nan 8.380 nan 0.000 0.479 93 G N 2.428 111.249 108.800 0.034 0.000 2.596 93 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.295 93 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.295 93 G C 0.185 175.101 174.900 0.027 0.000 1.240 93 G CA 0.936 46.053 45.100 0.029 0.000 0.985 93 G HN 0.882 nan 8.290 nan 0.000 0.555 94 N N 0.711 119.426 118.700 0.025 0.000 2.328 94 N HA 0.300 5.040 4.740 -0.001 0.000 0.247 94 N C -0.008 175.518 175.510 0.026 0.000 1.165 94 N CA 0.510 53.574 53.050 0.023 0.000 0.873 94 N CB -0.112 38.386 38.487 0.018 0.000 1.125 94 N HN 1.096 nan 8.380 nan 0.000 0.513 95 N N -1.344 117.376 118.700 0.033 0.000 2.509 95 N HA 0.392 5.131 4.740 -0.001 0.000 0.280 95 N C -0.968 174.558 175.510 0.027 0.000 1.306 95 N CA -0.856 52.215 53.050 0.036 0.000 0.782 95 N CB 1.619 40.156 38.487 0.084 0.000 1.493 95 N HN 0.038 nan 8.380 nan 0.000 0.498 96 T N -1.802 112.751 114.554 -0.002 0.000 2.922 96 T HA 0.391 4.740 4.350 -0.001 0.000 0.285 96 T C -0.395 174.359 174.700 0.089 0.000 1.005 96 T CA -0.478 61.583 62.100 -0.064 0.000 1.061 96 T CB 1.164 69.834 68.868 -0.330 0.000 1.007 96 T HN 0.594 nan 8.240 nan 0.000 0.502 97 E N 1.187 121.407 120.200 0.033 0.000 2.299 97 E HA 0.565 4.914 4.350 -0.001 0.000 0.265 97 E C -0.837 175.788 176.600 0.041 0.000 0.911 97 E CA -0.918 55.561 56.400 0.131 0.000 0.789 97 E CB 2.212 31.963 29.700 0.084 0.000 1.246 97 E HN 0.615 nan 8.360 nan 0.000 0.427 98 I N 2.347 122.991 120.570 0.122 0.000 2.420 98 I HA 0.232 4.401 4.170 -0.001 0.000 0.282 98 I C -0.865 175.333 176.117 0.135 0.000 1.019 98 I CA -0.793 60.532 61.300 0.042 0.000 1.130 98 I CB 1.490 39.434 38.000 -0.093 0.000 1.262 98 I HN 0.135 nan 8.210 nan 0.000 0.454 99 V N 5.437 125.283 119.914 -0.112 0.000 2.383 99 V HA 0.489 4.608 4.120 -0.001 0.000 0.275 99 V C 0.453 176.489 176.094 -0.096 0.000 1.036 99 V CA -0.220 61.992 62.300 -0.148 0.000 0.889 99 V CB 1.381 32.939 31.823 -0.441 0.000 0.985 99 V HN 0.862 nan 8.190 nan 0.000 0.459 100 T N 1.185 115.838 114.554 0.165 0.000 2.901 100 T HA 0.786 5.135 4.350 -0.001 0.000 0.293 100 T C -0.320 174.512 174.700 0.220 0.000 1.084 100 T CA -0.560 61.696 62.100 0.260 0.000 1.008 100 T CB 2.057 71.254 68.868 0.549 0.000 1.170 100 T HN 0.769 nan 8.240 nan 0.000 0.509 101 S N 0.606 116.398 115.700 0.153 0.000 2.600 101 S HA 0.860 5.330 4.470 -0.001 0.000 0.300 101 S C -0.993 173.605 174.600 -0.002 0.000 1.087 101 S CA -1.010 57.190 58.200 0.001 0.000 0.965 101 S CB 1.477 64.632 63.200 -0.076 0.000 1.089 101 S HN 1.134 nan 8.310 nan 0.000 0.496 102 W N 0.634 121.825 121.300 -0.182 0.000 3.033 102 W HA 0.585 5.245 4.660 -0.001 0.000 0.336 102 W C -1.645 174.694 176.519 -0.300 0.000 1.173 102 W CA -0.823 56.279 57.345 -0.406 0.000 1.185 102 W CB 0.995 29.927 29.460 -0.880 0.000 1.425 102 W HN 0.521 nan 8.180 nan 0.000 0.536 103 N N 2.503 121.214 118.700 0.018 0.000 2.342 103 N HA 0.430 5.170 4.740 -0.001 0.000 0.293 103 N C -1.604 173.978 175.510 0.119 0.000 1.026 103 N CA -0.613 52.465 53.050 0.047 0.000 0.857 103 N CB 2.736 41.211 38.487 -0.019 0.000 1.256 103 N HN 0.466 nan 8.380 nan 0.000 0.484 104 L N 2.073 123.437 121.223 0.235 0.000 2.295 104 L HA 0.639 4.978 4.340 -0.001 0.000 0.281 104 L C -0.524 176.498 176.870 0.254 0.000 1.018 104 L CA -0.812 54.147 54.840 0.197 0.000 0.841 104 L CB 0.774 42.932 42.059 0.166 0.000 1.218 104 L HN 0.570 nan 8.230 nan 0.000 0.424 105 A N 5.577 128.511 122.820 0.190 0.000 2.269 105 A HA 0.628 4.948 4.320 -0.001 0.000 0.302 105 A C -1.168 176.552 177.584 0.227 0.000 1.266 105 A CA -0.247 51.885 52.037 0.159 0.000 0.894 105 A CB -0.180 18.864 19.000 0.072 0.000 1.147 105 A HN 0.827 nan 8.150 nan 0.000 0.537 106 Y N -0.478 119.836 120.300 0.024 0.000 2.615 106 Y HA 0.718 5.268 4.550 -0.001 0.000 0.341 106 Y C -0.498 175.410 175.900 0.012 0.000 1.089 106 Y CA -1.735 56.377 58.100 0.019 0.000 1.049 106 Y CB 1.086 39.547 38.460 0.001 0.000 1.296 106 Y HN 0.506 nan 8.280 nan 0.000 0.470 107 E N 1.481 121.708 120.200 0.046 0.000 1.941 107 E HA 0.450 4.799 4.350 -0.001 0.000 0.275 107 E C 0.166 176.753 176.600 -0.021 0.000 1.113 107 E CA -0.042 56.328 56.400 -0.050 0.000 0.878 107 E CB 0.146 29.856 29.700 0.017 0.000 1.070 107 E HN 0.974 nan 8.360 nan 0.000 0.399 108 G N 2.098 110.763 108.800 -0.225 0.000 2.572 108 G HA2 0.282 4.241 3.960 -0.001 0.000 0.261 108 G HA3 0.282 4.241 3.960 -0.001 0.000 0.261 108 G C 0.935 175.821 174.900 -0.023 0.000 1.197 108 G CA -0.309 44.752 45.100 -0.065 0.000 0.870 108 G HN 0.631 nan 8.290 nan 0.000 0.548 109 G N -0.788 108.022 108.800 0.017 0.000 2.559 109 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.216 109 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.216 109 G C 1.428 176.323 174.900 -0.007 0.000 1.126 109 G CA 1.044 46.150 45.100 0.010 0.000 0.778 109 G HN 0.521 nan 8.290 nan 0.000 0.543 110 S N -0.314 115.373 115.700 -0.022 0.000 2.540 110 S HA 0.493 4.962 4.470 -0.001 0.000 0.218 110 S C 1.035 175.607 174.600 -0.047 0.000 0.977 110 S CA 0.434 58.616 58.200 -0.030 0.000 0.918 110 S CB 0.399 63.582 63.200 -0.028 0.000 0.806 110 S HN 1.079 nan 8.310 nan 0.000 0.496 111 G N 2.208 110.970 108.800 -0.062 0.000 2.396 111 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.254 111 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.254 111 G C -3.498 171.317 174.900 -0.142 0.000 1.248 111 G CA -1.240 43.814 45.100 -0.078 0.000 1.033 111 G HN 0.074 nan 8.290 nan 0.000 0.502 112 P HA 0.578 nan 4.420 nan 0.000 0.281 112 P C -0.065 177.082 177.300 -0.255 0.000 1.286 112 P CA 0.657 63.639 63.100 -0.196 0.000 0.772 112 P CB 1.171 32.804 31.700 -0.112 0.000 0.862 113 A N 4.283 126.815 122.820 -0.480 0.000 2.282 113 A HA 0.835 5.154 4.320 -0.001 0.000 0.324 113 A C -0.563 176.841 177.584 -0.299 0.000 1.119 113 A CA -0.890 50.895 52.037 -0.420 0.000 0.880 113 A CB 0.876 19.568 19.000 -0.512 0.000 1.294 113 A HN 0.469 nan 8.150 nan 0.000 0.493 114 I N 0.674 121.200 120.570 -0.073 0.000 2.478 114 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 114 I C -0.101 176.111 176.117 0.159 0.000 1.042 114 I CA -0.157 61.189 61.300 0.077 0.000 1.067 114 I CB 1.753 39.767 38.000 0.023 0.000 1.233 114 I HN 0.789 nan 8.210 nan 0.000 0.431 115 E N 5.779 126.152 120.200 0.287 0.000 2.283 115 E HA 0.462 4.812 4.350 -0.001 0.000 0.267 115 E C -1.081 175.529 176.600 0.016 0.000 1.045 115 E CA -0.443 56.061 56.400 0.174 0.000 0.884 115 E CB 1.510 31.336 29.700 0.210 0.000 1.106 115 E HN 0.531 nan 8.360 nan 0.000 0.408 116 Q N 0.149 119.811 119.800 -0.231 0.000 2.423 116 Q HA 0.692 5.032 4.340 -0.001 0.000 0.278 116 Q C -0.696 174.648 176.000 -1.092 0.000 1.097 116 Q CA -1.026 54.424 55.803 -0.588 0.000 0.809 116 Q CB 2.512 31.038 28.738 -0.355 0.000 1.391 116 Q HN 0.716 nan 8.270 nan 0.000 0.428 117 G N 0.538 108.296 108.800 -1.736 0.000 2.430 117 G HA2 0.364 4.323 3.960 -0.001 0.000 0.300 117 G HA3 0.364 4.323 3.960 -0.001 0.000 0.300 117 G C -2.040 172.025 174.900 -1.393 0.000 1.330 117 G CA -0.582 43.554 45.100 -1.607 0.000 0.813 117 G HN 0.291 nan 8.290 nan 0.000 0.487 118 Q N 0.832 120.349 119.800 -0.471 0.000 2.292 118 Q HA 0.441 4.781 4.340 -0.001 0.000 0.270 118 Q C -1.736 174.496 176.000 0.387 0.000 1.024 118 Q CA -0.738 55.044 55.803 -0.034 0.000 0.768 118 Q CB 2.786 31.511 28.738 -0.023 0.000 1.250 118 Q HN 0.538 nan 8.270 nan 0.000 0.447 119 D N 1.507 122.264 120.400 0.596 0.000 2.185 119 D HA 0.470 5.110 4.640 -0.001 0.000 0.247 119 D C -0.550 175.896 176.300 0.243 0.000 1.027 119 D CA -0.162 54.073 54.000 0.392 0.000 0.861 119 D CB 1.873 42.917 40.800 0.406 0.000 1.202 119 D HN 0.214 nan 8.370 nan 0.000 0.453 120 T N 1.937 116.511 114.554 0.034 0.000 2.809 120 T HA 0.424 4.773 4.350 -0.001 0.000 0.284 120 T C -0.530 174.161 174.700 -0.014 0.000 0.992 120 T CA -0.487 61.670 62.100 0.095 0.000 0.957 120 T CB 0.207 69.121 68.868 0.076 0.000 0.942 120 T HN 0.045 nan 8.240 nan 0.000 0.439 121 F N 2.220 122.270 119.950 0.166 0.000 2.422 121 F HA 0.504 5.031 4.527 -0.001 0.000 0.333 121 F C 0.830 176.802 175.800 0.288 0.000 1.095 121 F CA -0.989 57.141 58.000 0.217 0.000 1.038 121 F CB 1.252 40.378 39.000 0.209 0.000 1.156 121 F HN 0.240 nan 8.300 nan 0.000 0.483 122 Q N 1.911 121.978 119.800 0.446 0.000 2.337 122 Q HA 0.206 4.546 4.340 -0.001 0.000 0.266 122 Q C -1.334 174.807 176.000 0.235 0.000 1.023 122 Q CA -1.014 54.974 55.803 0.309 0.000 0.829 122 Q CB 2.869 31.686 28.738 0.132 0.000 1.306 122 Q HN 0.715 nan 8.270 nan 0.000 0.449 123 Y N 1.783 122.025 120.300 -0.096 0.000 2.442 123 Y HA 0.241 4.791 4.550 -0.001 0.000 0.330 123 Y C -0.888 174.756 175.900 -0.426 0.000 1.129 123 Y CA -0.119 57.545 58.100 -0.726 0.000 1.365 123 Y CB 0.693 38.584 38.460 -0.949 0.000 1.233 123 Y HN 0.309 nan 8.280 nan 0.000 0.529 124 V N 9.366 128.479 119.914 -1.335 0.000 2.378 124 V HA 0.349 4.468 4.120 -0.001 0.000 0.288 124 V C -2.026 173.416 176.094 -1.087 0.000 1.016 124 V CA -1.918 59.846 62.300 -0.893 0.000 0.840 124 V CB 1.218 32.763 31.823 -0.463 0.000 0.994 124 V HN 0.767 nan 8.190 nan 0.000 0.431 125 P HA 0.154 nan 4.420 nan 0.000 0.272 125 P C -0.091 177.059 177.300 -0.250 0.000 1.240 125 P CA -0.094 62.773 63.100 -0.387 0.000 0.791 125 P CB 0.452 32.069 31.700 -0.137 0.000 0.978 126 T N 1.243 115.718 114.554 -0.131 0.000 2.884 126 T HA 0.233 4.582 4.350 -0.001 0.000 0.298 126 T C 0.424 175.081 174.700 -0.073 0.000 0.998 126 T CA 0.127 62.172 62.100 -0.093 0.000 1.124 126 T CB -0.160 68.680 68.868 -0.047 0.000 0.931 126 T HN 0.327 nan 8.240 nan 0.000 0.531 127 T N 3.925 118.437 114.554 -0.070 0.000 2.928 127 T HA 0.402 4.752 4.350 -0.001 0.000 0.284 127 T C 0.211 174.888 174.700 -0.038 0.000 1.008 127 T CA -0.928 61.141 62.100 -0.052 0.000 1.057 127 T CB 1.078 69.913 68.868 -0.054 0.000 1.018 127 T HN 0.514 nan 8.240 nan 0.000 0.493 128 E N 0.000 120.182 120.200 -0.030 0.000 2.725 128 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 128 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 128 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440