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_E DATA FIRST_RESID 10 DATA SEQUENCE SSIASASSSW QNQSGSTMII QVDSFGNVSG QYVNRAQGTG cQNSPYPLTG DATA SEQUENCE RVNGTFIAFS VGWNNSTENc NSATGWTGYA QVNGNNTEIV TSWNLAYEGG DATA SEQUENCE SGPAIEQGQD TFQYVPTTE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.599 174.600 -0.002 0.000 1.055 10 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 10 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 11 S N 1.826 117.525 115.700 -0.001 0.000 2.667 11 S HA 0.675 5.144 4.470 -0.000 0.000 0.304 11 S C -0.317 174.280 174.600 -0.005 0.000 1.135 11 S CA -0.553 57.645 58.200 -0.003 0.000 1.125 11 S CB 0.125 63.321 63.200 -0.008 0.000 0.996 11 S HN 0.634 nan 8.310 nan 0.000 0.474 12 I N 2.019 122.593 120.570 0.006 0.000 3.114 12 I HA 0.534 4.704 4.170 -0.000 0.000 0.326 12 I C 0.142 176.263 176.117 0.006 0.000 1.510 12 I CA -0.867 60.439 61.300 0.011 0.000 0.918 12 I CB 0.168 38.199 38.000 0.052 0.000 1.561 12 I HN 0.517 nan 8.210 nan 0.000 0.565 13 A N 0.450 123.264 122.820 -0.011 0.000 2.362 13 A HA 0.646 4.966 4.320 -0.000 0.000 0.276 13 A C 1.108 178.665 177.584 -0.045 0.000 1.153 13 A CA 0.447 52.467 52.037 -0.027 0.000 0.813 13 A CB 0.414 19.393 19.000 -0.035 0.000 1.081 13 A HN 0.604 nan 8.150 nan 0.000 0.507 14 S N -0.942 114.727 115.700 -0.051 0.000 2.827 14 S HA -0.133 4.336 4.470 -0.000 0.000 0.269 14 S C 0.349 174.931 174.600 -0.031 0.000 1.323 14 S CA 0.863 59.030 58.200 -0.056 0.000 1.176 14 S CB -1.904 61.251 63.200 -0.076 0.000 1.436 14 S HN 2.184 nan 8.310 nan 0.000 0.673 15 A N 0.680 123.492 122.820 -0.014 0.000 2.330 15 A HA 0.849 5.169 4.320 -0.000 0.000 0.329 15 A C 0.069 177.664 177.584 0.020 0.000 1.135 15 A CA -0.162 51.876 52.037 0.002 0.000 0.817 15 A CB 1.675 20.679 19.000 0.006 0.000 1.269 15 A HN 0.406 nan 8.150 nan 0.000 0.469 16 S N -0.010 115.704 115.700 0.023 0.000 2.489 16 S HA 0.703 5.173 4.470 -0.000 0.000 0.291 16 S C -0.096 174.542 174.600 0.063 0.000 1.151 16 S CA 0.103 58.323 58.200 0.033 0.000 1.082 16 S CB 0.389 63.594 63.200 0.008 0.000 1.019 16 S HN 1.594 nan 8.310 nan 0.000 0.492 17 S N 2.797 118.565 115.700 0.114 0.000 2.564 17 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 17 S C -1.003 173.625 174.600 0.047 0.000 1.124 17 S CA -0.771 57.503 58.200 0.123 0.000 0.869 17 S CB 1.679 65.047 63.200 0.280 0.000 1.105 17 S HN 0.504 nan 8.310 nan 0.000 0.472 18 S N 0.462 115.981 115.700 -0.303 0.000 2.568 18 S HA 0.838 5.307 4.470 -0.000 0.000 0.302 18 S C -1.624 172.513 174.600 -0.771 0.000 1.082 18 S CA -0.685 57.318 58.200 -0.329 0.000 1.009 18 S CB 0.563 63.602 63.200 -0.268 0.000 1.069 18 S HN 0.767 nan 8.310 nan 0.000 0.500 19 W N 0.710 121.952 121.300 -0.097 0.000 3.296 19 W HA 0.577 5.237 4.660 -0.000 0.000 0.314 19 W C -0.610 175.945 176.519 0.059 0.000 1.238 19 W CA -0.581 56.770 57.345 0.010 0.000 1.193 19 W CB 1.440 30.897 29.460 -0.005 0.000 1.383 19 W HN 0.541 nan 8.180 nan 0.000 0.545 20 Q N 2.647 122.647 119.800 0.333 0.000 2.331 20 Q HA 0.331 4.671 4.340 -0.000 0.000 0.272 20 Q C -0.512 175.587 176.000 0.166 0.000 1.062 20 Q CA -0.720 55.200 55.803 0.194 0.000 0.806 20 Q CB 1.934 30.699 28.738 0.045 0.000 1.312 20 Q HN 0.573 nan 8.270 nan 0.000 0.431 21 N N 1.614 120.303 118.700 -0.018 0.000 2.447 21 N HA -0.004 4.735 4.740 -0.000 0.000 0.271 21 N C 0.700 176.151 175.510 -0.098 0.000 1.226 21 N CA -0.252 52.634 53.050 -0.272 0.000 0.980 21 N CB 0.486 38.531 38.487 -0.736 0.000 1.206 21 N HN 0.671 nan 8.380 nan 0.000 0.558 22 Q N -0.548 119.200 119.800 -0.087 0.000 2.364 22 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 22 Q C 0.101 176.099 176.000 -0.003 0.000 0.970 22 Q CA 1.412 57.201 55.803 -0.023 0.000 0.888 22 Q CB -0.718 28.018 28.738 -0.005 0.000 0.951 22 Q HN 0.603 nan 8.270 nan 0.000 0.469 23 S N -0.281 115.420 115.700 0.000 0.000 2.575 23 S HA 0.396 4.866 4.470 -0.000 0.000 0.215 23 S C 1.205 175.811 174.600 0.010 0.000 0.966 23 S CA 0.320 58.530 58.200 0.017 0.000 0.911 23 S CB 0.536 63.759 63.200 0.038 0.000 0.780 23 S HN 0.713 nan 8.310 nan 0.000 0.514 24 G N 1.431 110.232 108.800 0.000 0.000 2.176 24 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.232 24 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.232 24 G C 0.122 175.018 174.900 -0.006 0.000 0.986 24 G CA -0.020 45.078 45.100 -0.003 0.000 0.643 24 G HN 0.478 nan 8.290 nan 0.000 0.522 25 S N 1.071 116.773 115.700 0.003 0.000 2.565 25 S HA 0.622 5.092 4.470 -0.000 0.000 0.276 25 S C 0.511 175.055 174.600 -0.094 0.000 1.326 25 S CA 0.579 58.757 58.200 -0.037 0.000 1.045 25 S CB 1.488 64.730 63.200 0.070 0.000 0.918 25 S HN 1.242 nan 8.310 nan 0.000 0.505 26 T N 0.318 114.738 114.554 -0.224 0.000 2.893 26 T HA 0.751 5.101 4.350 -0.000 0.000 0.291 26 T C -0.562 173.916 174.700 -0.369 0.000 1.028 26 T CA -1.085 60.911 62.100 -0.173 0.000 0.995 26 T CB 1.197 70.006 68.868 -0.099 0.000 1.051 26 T HN 0.675 nan 8.240 nan 0.000 0.470 27 M N 1.852 121.324 119.600 -0.215 0.000 2.457 27 M HA 0.686 5.166 4.480 -0.000 0.000 0.300 27 M C -1.760 174.507 176.300 -0.055 0.000 1.141 27 M CA -1.081 54.085 55.300 -0.223 0.000 0.901 27 M CB 2.073 34.471 32.600 -0.338 0.000 1.687 27 M HN 0.512 nan 8.290 nan 0.000 0.449 28 I N 5.302 125.835 120.570 -0.062 0.000 2.362 28 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 28 I C -0.511 175.584 176.117 -0.036 0.000 0.994 28 I CA -0.911 60.379 61.300 -0.017 0.000 1.158 28 I CB 1.546 39.526 38.000 -0.033 0.000 1.315 28 I HN 0.811 nan 8.210 nan 0.000 0.451 29 I N 3.027 123.603 120.570 0.009 0.000 2.608 29 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 29 I C -1.278 174.842 176.117 0.005 0.000 1.049 29 I CA -0.849 60.425 61.300 -0.043 0.000 1.063 29 I CB 2.156 40.062 38.000 -0.157 0.000 1.248 29 I HN 0.467 nan 8.210 nan 0.000 0.424 30 Q N 4.478 124.266 119.800 -0.020 0.000 2.333 30 Q HA 0.569 4.909 4.340 -0.000 0.000 0.265 30 Q C -1.089 174.902 176.000 -0.014 0.000 0.989 30 Q CA -0.528 55.271 55.803 -0.007 0.000 0.842 30 Q CB 2.508 31.240 28.738 -0.010 0.000 1.262 30 Q HN 0.615 nan 8.270 nan 0.000 0.451 31 V N 3.481 123.391 119.914 -0.007 0.000 2.370 31 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 31 V C -0.209 175.872 176.094 -0.021 0.000 1.023 31 V CA -0.869 61.426 62.300 -0.009 0.000 0.857 31 V CB 1.227 33.047 31.823 -0.005 0.000 0.985 31 V HN 0.828 nan 8.190 nan 0.000 0.443 32 D N 3.428 123.815 120.400 -0.023 0.000 2.451 32 D HA 0.177 4.817 4.640 -0.000 0.000 0.259 32 D C 1.237 177.449 176.300 -0.147 0.000 1.201 32 D CA -0.081 53.869 54.000 -0.082 0.000 1.028 32 D CB 0.862 41.628 40.800 -0.055 0.000 1.095 32 D HN 0.389 nan 8.370 nan 0.000 0.539 33 S N -1.359 114.133 115.700 -0.347 0.000 2.481 33 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 33 S C 1.361 175.804 174.600 -0.261 0.000 0.996 33 S CA 0.061 58.048 58.200 -0.354 0.000 0.942 33 S CB -0.787 62.146 63.200 -0.445 0.000 0.768 33 S HN 0.501 nan 8.310 nan 0.000 0.520 34 F N 1.949 121.907 119.950 0.013 0.000 2.773 34 F HA 0.383 4.910 4.527 -0.000 0.000 0.304 34 F C 1.966 177.777 175.800 0.019 0.000 1.129 34 F CA -0.108 57.901 58.000 0.015 0.000 1.378 34 F CB -0.204 38.803 39.000 0.013 0.000 1.095 34 F HN 0.393 nan 8.300 nan 0.000 0.565 35 G N 0.798 109.682 108.800 0.141 0.000 2.179 35 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 35 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 35 G C 0.090 175.047 174.900 0.094 0.000 0.977 35 G CA 0.030 45.192 45.100 0.103 0.000 0.641 35 G HN 0.423 nan 8.290 nan 0.000 0.533 36 N N 0.215 118.981 118.700 0.111 0.000 2.468 36 N HA 0.403 5.142 4.740 -0.000 0.000 0.265 36 N C 0.201 175.739 175.510 0.046 0.000 1.199 36 N CA 0.192 53.292 53.050 0.084 0.000 0.928 36 N CB 0.925 39.474 38.487 0.104 0.000 1.059 36 N HN 0.228 nan 8.380 nan 0.000 0.467 37 V N 2.476 122.409 119.914 0.032 0.000 2.427 37 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 37 V C 0.069 176.156 176.094 -0.011 0.000 1.034 37 V CA -0.512 61.784 62.300 -0.008 0.000 0.893 37 V CB 1.256 33.059 31.823 -0.033 0.000 0.982 37 V HN 0.694 nan 8.190 nan 0.000 0.452 38 S N 1.916 117.598 115.700 -0.029 0.000 2.570 38 S HA 0.990 5.460 4.470 -0.000 0.000 0.286 38 S C 0.196 174.763 174.600 -0.055 0.000 1.099 38 S CA 0.147 58.330 58.200 -0.027 0.000 0.913 38 S CB 2.082 65.278 63.200 -0.008 0.000 1.085 38 S HN 1.340 nan 8.310 nan 0.000 0.480 39 G N 1.293 110.063 108.800 -0.050 0.000 2.367 39 G HA2 0.372 4.331 3.960 -0.000 0.000 0.272 39 G HA3 0.372 4.331 3.960 -0.000 0.000 0.272 39 G C -2.532 172.345 174.900 -0.037 0.000 1.271 39 G CA -0.587 44.481 45.100 -0.054 0.000 0.893 39 G HN 0.515 nan 8.290 nan 0.000 0.485 40 Q N -0.883 118.898 119.800 -0.032 0.000 2.379 40 Q HA 0.521 4.861 4.340 -0.000 0.000 0.278 40 Q C -2.066 173.969 176.000 0.059 0.000 1.068 40 Q CA -0.631 55.184 55.803 0.021 0.000 0.816 40 Q CB 3.091 31.835 28.738 0.010 0.000 1.387 40 Q HN 0.619 nan 8.270 nan 0.000 0.413 41 Y N 0.514 120.824 120.300 0.015 0.000 2.376 41 Y HA 0.478 5.028 4.550 -0.000 0.000 0.340 41 Y C -0.900 175.127 175.900 0.212 0.000 0.965 41 Y CA -0.670 57.468 58.100 0.062 0.000 1.078 41 Y CB 1.485 39.967 38.460 0.037 0.000 1.193 41 Y HN 0.341 nan 8.280 nan 0.000 0.452 42 V N 6.169 126.057 119.914 -0.043 0.000 2.326 42 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 42 V C -0.445 175.714 176.094 0.108 0.000 1.015 42 V CA -0.962 61.416 62.300 0.131 0.000 0.823 42 V CB 1.007 32.860 31.823 0.051 0.000 1.009 42 V HN 0.765 nan 8.190 nan 0.000 0.436 43 N N 4.584 123.520 118.700 0.393 0.000 2.514 43 N HA 0.329 5.068 4.740 -0.000 0.000 0.277 43 N C 0.484 176.072 175.510 0.130 0.000 1.126 43 N CA -0.020 53.231 53.050 0.335 0.000 0.978 43 N CB 0.793 39.410 38.487 0.218 0.000 1.106 43 N HN 0.564 nan 8.380 nan 0.000 0.461 44 R N 1.647 122.194 120.500 0.079 0.000 2.549 44 R HA 0.301 4.641 4.340 -0.000 0.000 0.399 44 R C -0.418 175.886 176.300 0.007 0.000 0.964 44 R CA -0.468 55.650 56.100 0.030 0.000 1.173 44 R CB 0.531 30.844 30.300 0.022 0.000 1.535 44 R HN 0.553 nan 8.270 nan 0.000 0.551 45 A N 2.023 124.843 122.820 -0.001 0.000 2.545 45 A HA -0.033 4.286 4.320 -0.000 0.000 0.253 45 A C 0.289 177.847 177.584 -0.044 0.000 1.074 45 A CA 0.334 52.358 52.037 -0.020 0.000 0.760 45 A CB 0.069 19.042 19.000 -0.045 0.000 1.005 45 A HN 0.292 nan 8.150 nan 0.000 0.506 46 Q N 1.230 121.015 119.800 -0.025 0.000 2.349 46 Q HA 0.323 4.663 4.340 -0.000 0.000 0.287 46 Q C 1.272 177.243 176.000 -0.048 0.000 1.044 46 Q CA 1.368 57.153 55.803 -0.031 0.000 0.918 46 Q CB 0.244 28.972 28.738 -0.016 0.000 1.242 46 Q HN 1.688 nan 8.270 nan 0.000 0.405 47 G N 1.934 110.700 108.800 -0.057 0.000 2.141 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 47 G C -0.064 174.767 174.900 -0.116 0.000 0.982 47 G CA 0.344 45.401 45.100 -0.072 0.000 0.662 47 G HN 0.838 nan 8.290 nan 0.000 0.527 48 T N -2.141 112.328 114.554 -0.143 0.000 2.900 48 T HA 0.785 5.134 4.350 -0.000 0.000 0.295 48 T C 0.715 175.292 174.700 -0.206 0.000 1.044 48 T CA 0.438 62.404 62.100 -0.223 0.000 0.995 48 T CB 2.135 70.817 68.868 -0.310 0.000 1.072 48 T HN 1.471 nan 8.240 nan 0.000 0.473 49 G N -0.442 108.216 108.800 -0.237 0.000 2.588 49 G HA2 0.428 4.387 3.960 -0.000 0.000 0.278 49 G HA3 0.428 4.387 3.960 -0.000 0.000 0.278 49 G C 0.296 175.067 174.900 -0.214 0.000 1.307 49 G CA -0.284 44.712 45.100 -0.174 0.000 1.016 49 G HN 1.683 nan 8.290 nan 0.000 0.503 50 c N -0.637 117.920 118.600 -0.072 0.000 4.209 50 c HA -0.109 4.460 4.570 -0.000 0.000 0.305 50 c C 0.681 174.800 174.090 0.048 0.000 1.339 50 c CA 0.294 56.637 56.329 0.024 0.000 2.062 50 c CB -2.814 39.594 42.510 -0.170 0.000 1.307 50 c HN 0.753 nan 8.230 nan 0.000 0.706 51 Q N 0.289 120.135 119.800 0.078 0.000 2.215 51 Q HA 0.439 4.779 4.340 -0.000 0.000 0.256 51 Q C 0.784 176.880 176.000 0.159 0.000 0.972 51 Q CA -0.669 55.192 55.803 0.096 0.000 0.889 51 Q CB 0.748 29.503 28.738 0.028 0.000 1.281 51 Q HN 0.560 nan 8.270 nan 0.000 0.456 52 N N -0.009 118.782 118.700 0.151 0.000 2.741 52 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 52 N C -1.122 174.462 175.510 0.123 0.000 1.115 52 N CA 1.365 54.483 53.050 0.113 0.000 0.724 52 N CB -1.560 36.968 38.487 0.069 0.000 1.090 52 N HN 0.668 nan 8.380 nan 0.000 0.558 53 S N -1.585 114.233 115.700 0.197 0.000 2.540 53 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 53 S C -3.150 171.544 174.600 0.156 0.000 1.123 53 S CA -1.276 56.993 58.200 0.114 0.000 0.907 53 S CB 3.777 67.007 63.200 0.049 0.000 1.081 53 S HN -0.079 nan 8.310 nan 0.000 0.476 54 P HA 0.313 nan 4.420 nan 0.000 0.276 54 P C -1.509 175.724 177.300 -0.112 0.000 1.235 54 P CA -0.149 62.989 63.100 0.064 0.000 0.772 54 P CB 0.057 31.762 31.700 0.009 0.000 0.871 55 Y N 3.395 123.763 120.300 0.113 0.000 2.377 55 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 55 Y C -1.826 174.065 175.900 -0.015 0.000 1.011 55 Y CA -2.581 55.540 58.100 0.034 0.000 1.093 55 Y CB 1.017 39.447 38.460 -0.051 0.000 1.201 55 Y HN 0.294 nan 8.280 nan 0.000 0.455 56 P HA 0.010 nan 4.420 nan 0.000 0.264 56 P C -0.915 176.390 177.300 0.008 0.000 1.183 56 P CA 0.257 63.367 63.100 0.017 0.000 0.763 56 P CB 0.561 32.262 31.700 0.003 0.000 0.807 57 L N 2.755 123.977 121.223 -0.001 0.000 2.362 57 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 57 L C -0.510 176.358 176.870 -0.004 0.000 1.002 57 L CA -0.208 54.625 54.840 -0.012 0.000 0.818 57 L CB 2.282 44.301 42.059 -0.066 0.000 1.298 57 L HN 0.285 nan 8.230 nan 0.000 0.420 58 T N 2.440 117.018 114.554 0.041 0.000 2.923 58 T HA 0.854 5.204 4.350 -0.000 0.000 0.311 58 T C -0.652 174.114 174.700 0.111 0.000 1.183 58 T CA 0.165 62.294 62.100 0.048 0.000 1.020 58 T CB 1.675 70.567 68.868 0.039 0.000 1.165 58 T HN 1.041 nan 8.240 nan 0.000 0.482 59 G N 2.538 111.396 108.800 0.096 0.000 2.428 59 G HA2 0.639 4.599 3.960 -0.000 0.000 0.305 59 G HA3 0.639 4.599 3.960 -0.000 0.000 0.305 59 G C -2.145 172.816 174.900 0.102 0.000 1.260 59 G CA -0.759 44.427 45.100 0.144 0.000 0.853 59 G HN 0.717 nan 8.290 nan 0.000 0.480 60 R N -0.625 119.944 120.500 0.116 0.000 2.626 60 R HA 0.637 4.976 4.340 -0.000 0.000 0.274 60 R C -0.848 175.514 176.300 0.103 0.000 1.031 60 R CA -0.605 55.551 56.100 0.094 0.000 0.898 60 R CB 1.647 31.999 30.300 0.086 0.000 1.222 60 R HN 1.164 nan 8.270 nan 0.000 0.455 61 V N -0.333 119.634 119.914 0.088 0.000 2.628 61 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 61 V C -0.435 175.726 176.094 0.111 0.000 1.045 61 V CA -0.836 61.520 62.300 0.093 0.000 0.905 61 V CB 2.020 33.875 31.823 0.053 0.000 0.997 61 V HN 0.761 nan 8.190 nan 0.000 0.436 62 N N 2.312 121.105 118.700 0.154 0.000 2.533 62 N HA 0.615 5.355 4.740 -0.000 0.000 0.289 62 N C 0.329 175.972 175.510 0.222 0.000 1.103 62 N CA 0.878 54.027 53.050 0.165 0.000 0.877 62 N CB 1.809 40.391 38.487 0.158 0.000 1.419 62 N HN 1.536 nan 8.380 nan 0.000 0.517 63 G N 2.584 111.473 108.800 0.149 0.000 2.629 63 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.313 63 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.313 63 G C 0.831 175.757 174.900 0.043 0.000 1.217 63 G CA 1.228 46.403 45.100 0.124 0.000 0.994 63 G HN 1.218 nan 8.290 nan 0.000 0.549 64 T N -1.114 113.398 114.554 -0.070 0.000 3.107 64 T HA 0.563 4.913 4.350 -0.000 0.000 0.249 64 T C 0.551 174.987 174.700 -0.440 0.000 1.096 64 T CA 0.512 62.454 62.100 -0.264 0.000 1.012 64 T CB -0.235 68.428 68.868 -0.343 0.000 0.977 64 T HN 0.457 nan 8.240 nan 0.000 0.527 65 F N 1.052 121.060 119.950 0.096 0.000 2.397 65 F HA 0.723 5.250 4.527 -0.000 0.000 0.331 65 F C 0.065 175.913 175.800 0.081 0.000 1.090 65 F CA -1.731 56.337 58.000 0.112 0.000 1.065 65 F CB 1.278 40.337 39.000 0.098 0.000 1.184 65 F HN 0.031 nan 8.300 nan 0.000 0.499 66 I N 1.480 122.193 120.570 0.237 0.000 2.752 66 I HA 0.779 4.949 4.170 -0.000 0.000 0.295 66 I C -1.647 174.581 176.117 0.185 0.000 1.219 66 I CA -0.617 60.785 61.300 0.171 0.000 1.030 66 I CB 1.783 39.843 38.000 0.101 0.000 1.259 66 I HN 0.691 nan 8.210 nan 0.000 0.423 67 A N 6.508 129.435 122.820 0.179 0.000 2.398 67 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 67 A C -1.384 176.322 177.584 0.202 0.000 1.041 67 A CA -0.385 51.722 52.037 0.117 0.000 0.711 67 A CB 0.988 20.042 19.000 0.091 0.000 1.240 67 A HN 0.682 nan 8.150 nan 0.000 0.420 68 F N -0.199 119.820 119.950 0.115 0.000 2.675 68 F HA 0.922 5.449 4.527 -0.000 0.000 0.324 68 F C -0.209 175.720 175.800 0.216 0.000 1.106 68 F CA -1.020 57.032 58.000 0.087 0.000 0.970 68 F CB 1.541 40.510 39.000 -0.052 0.000 1.385 68 F HN 0.367 nan 8.300 nan 0.000 0.489 69 S N 0.474 116.412 115.700 0.397 0.000 2.540 69 S HA 0.786 5.255 4.470 -0.000 0.000 0.275 69 S C -1.552 173.173 174.600 0.209 0.000 1.123 69 S CA -0.758 57.597 58.200 0.259 0.000 0.907 69 S CB 2.009 65.274 63.200 0.109 0.000 1.081 69 S HN 0.647 nan 8.310 nan 0.000 0.476 70 V N 1.358 121.330 119.914 0.096 0.000 2.686 70 V HA 0.749 4.868 4.120 -0.000 0.000 0.306 70 V C 0.306 176.092 176.094 -0.513 0.000 1.065 70 V CA -0.627 61.524 62.300 -0.249 0.000 0.894 70 V CB 2.102 33.609 31.823 -0.527 0.000 1.004 70 V HN 1.037 nan 8.190 nan 0.000 0.424 71 G N 2.303 110.855 108.800 -0.413 0.000 2.322 71 G HA2 0.453 4.412 3.960 -0.000 0.000 0.309 71 G HA3 0.453 4.412 3.960 -0.000 0.000 0.309 71 G C -0.687 173.998 174.900 -0.359 0.000 1.121 71 G CA -0.467 44.438 45.100 -0.326 0.000 0.886 71 G HN 0.809 nan 8.290 nan 0.000 0.447 72 W N 2.436 123.735 121.300 -0.001 0.000 1.564 72 W HA 0.318 4.977 4.660 -0.000 0.000 0.448 72 W C 0.598 177.212 176.519 0.157 0.000 0.601 72 W CA -0.729 56.539 57.345 -0.128 0.000 2.326 72 W CB 0.082 29.395 29.460 -0.244 0.000 1.355 72 W HN 0.394 nan 8.180 nan 0.000 0.382 73 N N 2.016 121.000 118.700 0.473 0.000 2.542 73 N HA 0.047 4.787 4.740 -0.000 0.000 0.288 73 N C -0.177 175.491 175.510 0.263 0.000 1.115 73 N CA -0.359 52.938 53.050 0.413 0.000 0.924 73 N CB 0.767 39.383 38.487 0.214 0.000 1.526 73 N HN 0.107 nan 8.380 nan 0.000 0.515 74 N N 1.277 120.022 118.700 0.076 0.000 2.170 74 N HA 0.085 4.825 4.740 -0.000 0.000 0.222 74 N C 0.029 175.481 175.510 -0.097 0.000 1.218 74 N CA 0.560 53.509 53.050 -0.168 0.000 0.889 74 N CB 0.002 38.102 38.487 -0.646 0.000 1.083 74 N HN 0.549 nan 8.380 nan 0.000 0.520 75 S N -2.965 112.730 115.700 -0.009 0.000 2.659 75 S HA -0.242 4.227 4.470 -0.000 0.000 0.264 75 S C 0.845 175.446 174.600 0.001 0.000 1.310 75 S CA 1.395 59.598 58.200 0.005 0.000 1.262 75 S CB -2.604 60.592 63.200 -0.007 0.000 1.548 75 S HN 0.306 nan 8.310 nan 0.000 0.657 76 T N 1.124 115.666 114.554 -0.019 0.000 3.004 76 T HA 0.342 4.692 4.350 -0.000 0.000 0.243 76 T C 0.455 175.194 174.700 0.065 0.000 1.020 76 T CA 1.003 63.106 62.100 0.006 0.000 1.145 76 T CB 0.063 68.916 68.868 -0.026 0.000 0.876 76 T HN 0.738 nan 8.240 nan 0.000 0.449 77 E N 1.142 121.421 120.200 0.131 0.000 2.308 77 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 77 E C -1.836 174.939 176.600 0.292 0.000 0.890 77 E CA -0.682 55.838 56.400 0.201 0.000 0.754 77 E CB 1.377 31.209 29.700 0.219 0.000 1.207 77 E HN 0.004 nan 8.360 nan 0.000 0.426 78 N N 3.203 122.027 118.700 0.206 0.000 2.407 78 N HA 0.244 4.984 4.740 -0.000 0.000 0.277 78 N C -0.709 174.895 175.510 0.157 0.000 0.995 78 N CA -0.534 52.643 53.050 0.211 0.000 0.903 78 N CB 1.138 39.718 38.487 0.155 0.000 1.218 78 N HN 0.453 nan 8.380 nan 0.000 0.487 79 c N 1.793 120.494 118.600 0.168 0.000 2.906 79 c HA 0.366 4.936 4.570 -0.000 0.000 0.274 79 c C 0.403 174.557 174.090 0.106 0.000 1.257 79 c CA -0.510 55.870 56.329 0.086 0.000 1.695 79 c CB -1.915 40.584 42.510 -0.018 0.000 1.958 79 c HN 0.777 nan 8.230 nan 0.000 0.619 80 N N 2.009 120.793 118.700 0.140 0.000 2.614 80 N HA -0.172 4.568 4.740 -0.000 0.000 0.276 80 N C -0.501 175.100 175.510 0.153 0.000 1.119 80 N CA 1.347 54.474 53.050 0.128 0.000 0.742 80 N CB -0.657 37.888 38.487 0.095 0.000 0.900 80 N HN 0.620 nan 8.380 nan 0.000 0.549 81 S N -0.994 114.826 115.700 0.200 0.000 2.611 81 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 81 S C -1.841 172.959 174.600 0.333 0.000 1.131 81 S CA 0.028 58.386 58.200 0.263 0.000 0.826 81 S CB 1.690 65.032 63.200 0.236 0.000 1.095 81 S HN 0.825 nan 8.310 nan 0.000 0.461 82 A N 1.456 124.465 122.820 0.315 0.000 2.605 82 A HA 0.818 5.137 4.320 -0.000 0.000 0.294 82 A C -1.164 176.494 177.584 0.125 0.000 1.062 82 A CA -0.563 51.566 52.037 0.153 0.000 0.682 82 A CB 1.704 20.725 19.000 0.035 0.000 1.278 82 A HN 0.723 nan 8.150 nan 0.000 0.410 83 T N 0.478 115.014 114.554 -0.031 0.000 2.916 83 T HA 0.720 5.069 4.350 -0.000 0.000 0.298 83 T C -0.065 174.414 174.700 -0.369 0.000 1.031 83 T CA -0.046 61.900 62.100 -0.257 0.000 0.993 83 T CB 1.962 70.526 68.868 -0.506 0.000 1.045 83 T HN 1.487 nan 8.240 nan 0.000 0.454 84 G N 1.293 109.887 108.800 -0.344 0.000 2.513 84 G HA2 0.642 4.602 3.960 -0.000 0.000 0.317 84 G HA3 0.642 4.602 3.960 -0.000 0.000 0.317 84 G C -1.301 173.448 174.900 -0.251 0.000 1.277 84 G CA -0.667 44.321 45.100 -0.186 0.000 0.955 84 G HN 0.572 nan 8.290 nan 0.000 0.484 85 W N 1.037 122.112 121.300 -0.375 0.000 2.666 85 W HA 0.568 5.228 4.660 -0.000 0.000 0.334 85 W C -0.614 175.664 176.519 -0.403 0.000 1.051 85 W CA -0.610 56.473 57.345 -0.437 0.000 1.224 85 W CB 2.942 31.782 29.460 -1.033 0.000 1.405 85 W HN 0.438 nan 8.180 nan 0.000 0.513 86 T N 0.921 115.504 114.554 0.048 0.000 2.933 86 T HA 0.756 5.105 4.350 -0.000 0.000 0.305 86 T C 0.033 174.815 174.700 0.137 0.000 1.092 86 T CA -0.390 61.755 62.100 0.074 0.000 1.008 86 T CB 2.420 71.338 68.868 0.084 0.000 1.102 86 T HN 0.740 nan 8.240 nan 0.000 0.469 87 G N 1.194 110.102 108.800 0.179 0.000 2.539 87 G HA2 0.530 4.490 3.960 -0.000 0.000 0.138 87 G HA3 0.530 4.490 3.960 -0.000 0.000 0.138 87 G C -2.234 172.830 174.900 0.272 0.000 1.148 87 G CA -0.491 44.741 45.100 0.219 0.000 1.057 87 G HN 1.036 nan 8.290 nan 0.000 0.511 88 Y N -1.460 118.874 120.300 0.058 0.000 2.521 88 Y HA 0.829 5.379 4.550 -0.000 0.000 0.332 88 Y C -0.055 175.776 175.900 -0.114 0.000 1.121 88 Y CA -1.266 56.748 58.100 -0.144 0.000 1.037 88 Y CB 0.905 39.170 38.460 -0.324 0.000 1.330 88 Y HN 1.203 nan 8.280 nan 0.000 0.452 89 A N 3.436 126.215 122.820 -0.069 0.000 2.407 89 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 89 A C -0.438 177.194 177.584 0.081 0.000 1.082 89 A CA -0.099 51.916 52.037 -0.037 0.000 0.785 89 A CB 0.332 19.304 19.000 -0.046 0.000 1.020 89 A HN 0.900 nan 8.150 nan 0.000 0.489 90 Q N 0.350 120.212 119.800 0.102 0.000 2.353 90 Q HA 0.557 4.897 4.340 -0.000 0.000 0.275 90 Q C -1.600 174.466 176.000 0.110 0.000 1.029 90 Q CA -1.020 54.857 55.803 0.123 0.000 0.848 90 Q CB 1.244 30.097 28.738 0.192 0.000 1.390 90 Q HN 0.387 nan 8.270 nan 0.000 0.401 91 V N 2.617 122.580 119.914 0.081 0.000 2.521 91 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 91 V C -0.179 175.962 176.094 0.077 0.000 1.034 91 V CA -0.123 62.219 62.300 0.069 0.000 1.045 91 V CB 0.321 32.169 31.823 0.042 0.000 0.974 91 V HN 0.835 nan 8.190 nan 0.000 0.480 92 N N 4.022 122.771 118.700 0.083 0.000 2.682 92 N HA 0.500 5.240 4.740 -0.000 0.000 0.252 92 N C 0.412 175.960 175.510 0.063 0.000 1.081 92 N CA 0.753 53.850 53.050 0.077 0.000 0.844 92 N CB 1.066 39.607 38.487 0.091 0.000 1.167 92 N HN 0.933 nan 8.380 nan 0.000 0.523 93 G N 4.029 112.858 108.800 0.050 0.000 2.595 93 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.297 93 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.297 93 G C 0.722 175.644 174.900 0.037 0.000 1.181 93 G CA 0.701 45.825 45.100 0.040 0.000 0.963 93 G HN 0.723 nan 8.290 nan 0.000 0.541 94 N N 1.427 120.150 118.700 0.038 0.000 2.373 94 N HA 0.235 4.975 4.740 -0.000 0.000 0.181 94 N C 0.492 176.029 175.510 0.046 0.000 1.082 94 N CA 1.105 54.176 53.050 0.035 0.000 0.885 94 N CB 0.176 38.680 38.487 0.030 0.000 0.977 94 N HN 0.600 nan 8.380 nan 0.000 0.462 95 N N -0.968 117.770 118.700 0.063 0.000 2.265 95 N HA 0.284 5.024 4.740 -0.000 0.000 0.300 95 N C -1.677 173.897 175.510 0.107 0.000 1.148 95 N CA -0.535 52.570 53.050 0.091 0.000 0.772 95 N CB 2.048 40.603 38.487 0.113 0.000 1.434 95 N HN 0.058 nan 8.380 nan 0.000 0.481 96 T N -0.028 114.600 114.554 0.123 0.000 2.817 96 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 96 T C -0.595 174.311 174.700 0.342 0.000 0.964 96 T CA -0.374 61.837 62.100 0.184 0.000 1.085 96 T CB 0.017 68.968 68.868 0.137 0.000 0.921 96 T HN 0.545 nan 8.240 nan 0.000 0.502 97 E N 4.406 124.777 120.200 0.286 0.000 2.256 97 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 97 E C -0.864 175.847 176.600 0.185 0.000 0.892 97 E CA -1.120 55.467 56.400 0.313 0.000 0.775 97 E CB 1.657 31.483 29.700 0.211 0.000 1.207 97 E HN 0.581 nan 8.360 nan 0.000 0.420 98 I N 2.329 122.998 120.570 0.164 0.000 2.328 98 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 98 I C -0.624 175.526 176.117 0.055 0.000 1.012 98 I CA -1.235 60.052 61.300 -0.022 0.000 1.195 98 I CB 1.513 39.395 38.000 -0.196 0.000 1.350 98 I HN 0.337 nan 8.210 nan 0.000 0.464 99 V N 5.566 125.336 119.914 -0.240 0.000 2.461 99 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 99 V C 0.464 176.450 176.094 -0.180 0.000 1.047 99 V CA -0.101 62.044 62.300 -0.258 0.000 0.955 99 V CB 1.273 32.790 31.823 -0.510 0.000 0.988 99 V HN 0.903 nan 8.190 nan 0.000 0.471 100 T N 1.289 115.898 114.554 0.092 0.000 2.900 100 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 100 T C -0.538 174.280 174.700 0.198 0.000 1.142 100 T CA -0.705 61.518 62.100 0.205 0.000 1.007 100 T CB 1.986 71.127 68.868 0.455 0.000 1.156 100 T HN 0.521 nan 8.240 nan 0.000 0.490 101 S N 1.586 117.367 115.700 0.134 0.000 2.621 101 S HA 0.876 5.346 4.470 -0.000 0.000 0.302 101 S C -0.794 173.842 174.600 0.059 0.000 1.093 101 S CA -1.088 57.111 58.200 -0.001 0.000 1.017 101 S CB 0.982 64.137 63.200 -0.074 0.000 1.077 101 S HN 0.961 nan 8.310 nan 0.000 0.517 102 W N 0.107 121.327 121.300 -0.133 0.000 3.083 102 W HA 0.598 5.258 4.660 -0.000 0.000 0.333 102 W C -1.544 174.820 176.519 -0.259 0.000 1.217 102 W CA -0.758 56.380 57.345 -0.346 0.000 1.170 102 W CB 1.026 30.051 29.460 -0.726 0.000 1.437 102 W HN 0.413 nan 8.180 nan 0.000 0.557 103 N N 1.737 120.507 118.700 0.118 0.000 2.272 103 N HA 0.599 5.339 4.740 -0.000 0.000 0.305 103 N C -1.857 173.751 175.510 0.164 0.000 1.103 103 N CA -0.646 52.487 53.050 0.138 0.000 0.791 103 N CB 2.809 41.310 38.487 0.024 0.000 1.356 103 N HN 0.447 nan 8.380 nan 0.000 0.486 104 L N 1.215 122.583 121.223 0.241 0.000 2.404 104 L HA 0.718 5.057 4.340 -0.000 0.000 0.272 104 L C -1.135 175.896 176.870 0.269 0.000 0.980 104 L CA -0.856 54.094 54.840 0.183 0.000 0.836 104 L CB 1.131 43.280 42.059 0.150 0.000 1.238 104 L HN 0.611 nan 8.230 nan 0.000 0.408 105 A N 5.197 128.136 122.820 0.198 0.000 2.288 105 A HA 0.805 5.125 4.320 -0.000 0.000 0.320 105 A C -1.452 176.260 177.584 0.214 0.000 1.217 105 A CA -0.272 51.846 52.037 0.135 0.000 0.840 105 A CB 0.425 19.456 19.000 0.051 0.000 1.179 105 A HN 0.964 nan 8.150 nan 0.000 0.504 106 Y N -0.890 119.422 120.300 0.019 0.000 2.638 106 Y HA 0.689 5.239 4.550 -0.000 0.000 0.335 106 Y C -0.618 175.288 175.900 0.009 0.000 1.155 106 Y CA -1.401 56.707 58.100 0.013 0.000 1.046 106 Y CB 0.878 39.332 38.460 -0.010 0.000 1.303 106 Y HN 0.529 nan 8.280 nan 0.000 0.460 107 E N 1.370 121.617 120.200 0.079 0.000 2.003 107 E HA 0.486 4.835 4.350 -0.000 0.000 0.279 107 E C 0.224 176.858 176.600 0.057 0.000 1.132 107 E CA 0.277 56.677 56.400 0.001 0.000 0.888 107 E CB 0.281 30.011 29.700 0.049 0.000 1.056 107 E HN 0.928 nan 8.360 nan 0.000 0.399 108 G N 2.233 110.964 108.800 -0.115 0.000 2.531 108 G HA2 0.344 4.303 3.960 -0.000 0.000 0.281 108 G HA3 0.344 4.303 3.960 -0.000 0.000 0.281 108 G C 0.941 175.861 174.900 0.034 0.000 1.382 108 G CA -0.271 44.844 45.100 0.025 0.000 1.045 108 G HN 0.632 nan 8.290 nan 0.000 0.533 109 G N 0.166 108.997 108.800 0.052 0.000 2.628 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 109 G C 2.167 177.072 174.900 0.008 0.000 1.240 109 G CA 2.881 48.000 45.100 0.032 0.000 0.792 109 G HN 1.144 nan 8.290 nan 0.000 0.593 110 S N 0.389 116.085 115.700 -0.007 0.000 2.563 110 S HA 0.261 4.731 4.470 -0.000 0.000 0.225 110 S C 1.454 176.039 174.600 -0.026 0.000 1.146 110 S CA 1.447 59.636 58.200 -0.019 0.000 1.500 110 S CB -1.065 62.118 63.200 -0.029 0.000 1.099 110 S HN 1.078 nan 8.310 nan 0.000 0.393 111 G N 0.732 109.503 108.800 -0.049 0.000 3.259 111 G HA2 0.636 4.596 3.960 -0.000 0.000 0.178 111 G HA3 0.636 4.596 3.960 -0.000 0.000 0.178 111 G C -3.217 171.619 174.900 -0.106 0.000 1.129 111 G CA -1.214 43.853 45.100 -0.056 0.000 0.816 111 G HN 0.473 nan 8.290 nan 0.000 0.634 112 P HA 0.474 nan 4.420 nan 0.000 0.269 112 P C -0.465 176.685 177.300 -0.249 0.000 1.209 112 P CA 0.314 63.310 63.100 -0.174 0.000 0.776 112 P CB 1.447 33.084 31.700 -0.105 0.000 0.876 113 A N 2.582 125.137 122.820 -0.442 0.000 2.593 113 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 113 A C -1.465 175.866 177.584 -0.422 0.000 1.126 113 A CA -0.581 51.195 52.037 -0.435 0.000 0.695 113 A CB 1.059 19.758 19.000 -0.502 0.000 1.290 113 A HN 0.409 nan 8.150 nan 0.000 0.414 114 I N 0.820 121.284 120.570 -0.176 0.000 2.478 114 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 114 I C -0.294 175.897 176.117 0.125 0.000 1.042 114 I CA -0.151 61.150 61.300 0.001 0.000 1.067 114 I CB 1.999 39.995 38.000 -0.007 0.000 1.233 114 I HN 0.821 nan 8.210 nan 0.000 0.431 115 E N 6.348 126.724 120.200 0.293 0.000 2.204 115 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 115 E C -1.131 175.529 176.600 0.100 0.000 0.974 115 E CA -0.577 55.958 56.400 0.226 0.000 0.815 115 E CB 1.444 31.331 29.700 0.313 0.000 1.119 115 E HN 0.508 nan 8.360 nan 0.000 0.393 116 Q N 1.306 121.033 119.800 -0.122 0.000 2.215 116 Q HA 0.699 5.039 4.340 -0.000 0.000 0.256 116 Q C -0.254 175.163 176.000 -0.971 0.000 0.972 116 Q CA -1.016 54.546 55.803 -0.402 0.000 0.889 116 Q CB 2.169 30.742 28.738 -0.275 0.000 1.281 116 Q HN 0.699 nan 8.270 nan 0.000 0.456 117 G N 0.181 108.013 108.800 -1.613 0.000 2.554 117 G HA2 0.389 4.349 3.960 -0.000 0.000 0.306 117 G HA3 0.389 4.349 3.960 -0.000 0.000 0.306 117 G C -1.974 172.105 174.900 -1.368 0.000 1.320 117 G CA -0.499 43.496 45.100 -1.842 0.000 0.800 117 G HN 0.420 nan 8.290 nan 0.000 0.481 118 Q N -0.320 119.058 119.800 -0.702 0.000 2.323 118 Q HA 0.540 4.880 4.340 -0.000 0.000 0.271 118 Q C -1.969 174.163 176.000 0.220 0.000 1.048 118 Q CA -0.628 55.066 55.803 -0.181 0.000 0.792 118 Q CB 2.284 30.962 28.738 -0.099 0.000 1.280 118 Q HN 0.394 nan 8.270 nan 0.000 0.441 119 D N 1.614 122.250 120.400 0.393 0.000 2.649 119 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 119 D C -1.234 175.122 176.300 0.093 0.000 1.112 119 D CA -0.168 54.002 54.000 0.282 0.000 0.850 119 D CB 2.275 43.330 40.800 0.426 0.000 1.399 119 D HN 0.340 nan 8.370 nan 0.000 0.503 120 T N 1.921 116.435 114.554 -0.068 0.000 2.823 120 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 120 T C -0.559 174.040 174.700 -0.168 0.000 0.998 120 T CA -0.404 61.684 62.100 -0.019 0.000 0.994 120 T CB 0.445 69.335 68.868 0.035 0.000 0.960 120 T HN 0.069 nan 8.240 nan 0.000 0.448 121 F N 2.486 122.533 119.950 0.161 0.000 2.426 121 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 121 F C 0.688 176.681 175.800 0.321 0.000 1.124 121 F CA -1.020 57.116 58.000 0.226 0.000 1.008 121 F CB 1.534 40.650 39.000 0.194 0.000 1.139 121 F HN 0.205 nan 8.300 nan 0.000 0.452 122 Q N 2.595 122.648 119.800 0.422 0.000 2.243 122 Q HA 0.114 4.454 4.340 -0.000 0.000 0.252 122 Q C -0.745 175.457 176.000 0.336 0.000 0.909 122 Q CA -0.734 55.275 55.803 0.344 0.000 0.922 122 Q CB 1.704 30.535 28.738 0.154 0.000 1.215 122 Q HN 0.629 nan 8.270 nan 0.000 0.427 123 Y N 1.905 122.221 120.300 0.026 0.000 2.717 123 Y HA 0.044 4.594 4.550 -0.000 0.000 0.330 123 Y C -0.563 175.115 175.900 -0.370 0.000 1.217 123 Y CA 0.240 57.983 58.100 -0.595 0.000 1.506 123 Y CB 0.520 38.610 38.460 -0.616 0.000 1.268 123 Y HN 0.277 nan 8.280 nan 0.000 0.561 124 V N 9.756 128.863 119.914 -1.345 0.000 2.350 124 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 124 V C -2.037 173.336 176.094 -1.201 0.000 1.014 124 V CA -1.810 59.942 62.300 -0.913 0.000 0.831 124 V CB 1.259 32.772 31.823 -0.518 0.000 1.000 124 V HN 0.733 nan 8.190 nan 0.000 0.433 125 P HA 0.235 nan 4.420 nan 0.000 0.274 125 P C -0.155 176.959 177.300 -0.310 0.000 1.237 125 P CA -0.216 62.575 63.100 -0.515 0.000 0.793 125 P CB 0.510 32.095 31.700 -0.192 0.000 0.977 126 T N 1.126 115.569 114.554 -0.186 0.000 2.870 126 T HA 0.174 4.523 4.350 -0.000 0.000 0.300 126 T C 0.295 174.939 174.700 -0.093 0.000 0.989 126 T CA 0.147 62.172 62.100 -0.126 0.000 1.139 126 T CB -0.494 68.328 68.868 -0.077 0.000 0.920 126 T HN 0.290 nan 8.240 nan 0.000 0.537 127 T N 5.376 119.878 114.554 -0.087 0.000 2.779 127 T HA 0.262 4.611 4.350 -0.000 0.000 0.296 127 T C 0.360 175.031 174.700 -0.049 0.000 0.938 127 T CA -0.395 61.667 62.100 -0.064 0.000 1.119 127 T CB 0.509 69.340 68.868 -0.062 0.000 0.891 127 T HN 0.557 nan 8.240 nan 0.000 0.526 128 E N 0.000 120.176 120.200 -0.039 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 128 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440