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 3pyu_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.386 176.600 -0.356 0.000 1.382 2 E CA 0.000 56.263 56.400 -0.229 0.000 0.976 2 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 3 Q N 0.136 119.796 119.800 -0.233 0.000 2.417 3 Q HA 0.307 4.647 4.340 -0.000 0.000 0.241 3 Q C -1.144 174.707 176.000 -0.249 0.000 1.008 3 Q CA 0.219 56.000 55.803 -0.037 0.000 0.901 3 Q CB 0.582 29.399 28.738 0.132 0.000 1.259 3 Q HN 0.193 nan 8.270 nan 0.000 0.489 4 Y N 0.467 120.748 120.300 -0.031 0.000 2.376 4 Y HA 0.416 4.965 4.550 -0.000 0.000 0.340 4 Y C -0.915 175.064 175.900 0.132 0.000 0.965 4 Y CA -0.824 57.294 58.100 0.030 0.000 1.078 4 Y CB 1.187 39.629 38.460 -0.030 0.000 1.193 4 Y HN 0.526 nan 8.280 nan 0.000 0.452 5 Y N 1.081 121.453 120.300 0.119 0.000 2.553 5 Y HA 0.864 5.414 4.550 -0.000 0.000 0.347 5 Y C -0.389 175.492 175.900 -0.031 0.000 1.019 5 Y CA -0.779 57.306 58.100 -0.026 0.000 1.032 5 Y CB 2.282 40.673 38.460 -0.116 0.000 1.284 5 Y HN 0.712 nan 8.280 nan 0.000 0.466 6 G N 0.762 108.857 108.800 -1.175 0.000 2.606 6 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 6 G HA3 0.522 4.482 3.960 -0.000 0.000 0.300 6 G C -1.810 172.432 174.900 -1.096 0.000 1.360 6 G CA -0.947 43.662 45.100 -0.817 0.000 0.783 6 G HN 0.518 nan 8.290 nan 0.000 0.484 7 T N 0.179 114.448 114.554 -0.475 0.000 2.985 7 T HA 0.611 4.961 4.350 -0.000 0.000 0.315 7 T C 0.220 174.825 174.700 -0.157 0.000 1.001 7 T CA -0.031 61.895 62.100 -0.290 0.000 1.016 7 T CB 1.122 69.929 68.868 -0.103 0.000 0.993 7 T HN 0.961 nan 8.240 nan 0.000 0.454 8 G N 2.106 110.821 108.800 -0.142 0.000 2.400 8 G HA2 0.744 4.704 3.960 -0.000 0.000 0.301 8 G HA3 0.744 4.704 3.960 -0.000 0.000 0.301 8 G C -0.687 174.189 174.900 -0.040 0.000 1.154 8 G CA -0.531 44.522 45.100 -0.078 0.000 0.852 8 G HN 0.650 nan 8.290 nan 0.000 0.511 9 R N 0.593 121.081 120.500 -0.020 0.000 2.604 9 R HA 0.575 4.915 4.340 -0.000 0.000 0.261 9 R C -1.710 174.592 176.300 0.003 0.000 1.080 9 R CA -0.853 55.245 56.100 -0.004 0.000 0.917 9 R CB 1.772 32.070 30.300 -0.003 0.000 1.252 9 R HN 0.590 nan 8.270 nan 0.000 0.456 10 R N 3.140 123.646 120.500 0.011 0.000 4.167 10 R HA 0.086 4.426 4.340 -0.000 0.000 0.253 10 R C -1.406 174.905 176.300 0.018 0.000 1.057 10 R CA -0.290 55.818 56.100 0.013 0.000 1.305 10 R CB 0.632 30.939 30.300 0.013 0.000 1.245 10 R HN 0.869 nan 8.270 nan 0.000 0.550 11 K N 2.787 123.197 120.400 0.017 0.000 3.167 11 K HA -0.183 4.137 4.320 -0.000 0.000 0.272 11 K C -0.568 176.045 176.600 0.021 0.000 1.137 11 K CA 1.264 57.563 56.287 0.019 0.000 0.800 11 K CB -0.851 31.663 32.500 0.023 0.000 1.253 11 K HN 0.888 nan 8.250 nan 0.000 0.497 12 E N -2.671 117.540 120.200 0.019 0.000 2.440 12 E HA -0.281 4.069 4.350 -0.000 0.000 0.246 12 E C -0.423 176.192 176.600 0.025 0.000 1.165 12 E CA 0.730 57.142 56.400 0.020 0.000 0.726 12 E CB -0.809 28.902 29.700 0.019 0.000 1.271 12 E HN 0.548 nan 8.360 nan 0.000 0.397 13 A N 0.686 123.522 122.820 0.027 0.000 3.064 13 A HA 0.474 4.794 4.320 -0.000 0.000 0.339 13 A C 0.381 177.982 177.584 0.028 0.000 1.078 13 A CA -0.564 51.493 52.037 0.034 0.000 0.869 13 A CB 0.383 19.410 19.000 0.046 0.000 1.067 13 A HN 0.084 nan 8.150 nan 0.000 0.480 14 V N -0.227 119.700 119.914 0.022 0.000 3.611 14 V HA 0.639 4.759 4.120 -0.000 0.000 0.296 14 V C 0.817 176.916 176.094 0.009 0.000 1.091 14 V CA 0.179 62.487 62.300 0.013 0.000 1.103 14 V CB 1.002 32.835 31.823 0.016 0.000 1.157 14 V HN 1.311 nan 8.190 nan 0.000 0.471 15 A N 1.089 123.903 122.820 -0.009 0.000 2.626 15 A HA 0.490 4.810 4.320 -0.000 0.000 0.293 15 A C -0.224 177.322 177.584 -0.064 0.000 1.111 15 A CA -0.771 51.252 52.037 -0.025 0.000 0.874 15 A CB 0.546 19.535 19.000 -0.018 0.000 1.451 15 A HN 0.737 nan 8.150 nan 0.000 0.396 16 R N 0.153 120.632 120.500 -0.035 0.000 2.811 16 R HA 0.374 4.714 4.340 -0.000 0.000 0.265 16 R C -0.551 175.661 176.300 -0.147 0.000 1.026 16 R CA 0.201 56.274 56.100 -0.045 0.000 1.142 16 R CB 0.612 30.967 30.300 0.092 0.000 1.027 16 R HN 0.378 nan 8.270 nan 0.000 0.465 17 V N 4.070 123.794 119.914 -0.317 0.000 2.516 17 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 17 V C -0.976 175.030 176.094 -0.147 0.000 0.992 17 V CA -0.532 61.620 62.300 -0.246 0.000 0.857 17 V CB 0.322 31.959 31.823 -0.310 0.000 1.047 17 V HN 0.519 nan 8.190 nan 0.000 0.455 18 F N 4.233 124.302 119.950 0.199 0.000 2.396 18 F HA 0.719 5.246 4.527 -0.000 0.000 0.343 18 F C 0.092 176.015 175.800 0.204 0.000 1.104 18 F CA -0.599 57.571 58.000 0.285 0.000 1.161 18 F CB 1.425 40.658 39.000 0.389 0.000 1.146 18 F HN 0.293 nan 8.300 nan 0.000 0.522 19 L N 4.508 125.952 121.223 0.368 0.000 2.752 19 L HA 0.403 4.743 4.340 -0.000 0.000 0.257 19 L C -1.337 175.701 176.870 0.280 0.000 0.968 19 L CA -0.454 54.536 54.840 0.250 0.000 0.953 19 L CB 0.689 42.819 42.059 0.119 0.000 1.286 19 L HN 0.647 nan 8.230 nan 0.000 0.443 20 R N 4.543 125.181 120.500 0.229 0.000 2.407 20 R HA 0.588 4.928 4.340 -0.000 0.000 0.303 20 R C -2.530 173.825 176.300 0.093 0.000 0.981 20 R CA -1.850 54.366 56.100 0.194 0.000 0.905 20 R CB 0.521 30.889 30.300 0.114 0.000 1.099 20 R HN 0.272 nan 8.270 nan 0.000 0.459 21 P HA -0.020 nan 4.420 nan 0.000 0.263 21 P C -0.182 176.954 177.300 -0.273 0.000 1.175 21 P CA 0.465 63.318 63.100 -0.412 0.000 0.761 21 P CB 0.804 32.224 31.700 -0.466 0.000 0.794 22 G N 2.118 110.728 108.800 -0.318 0.000 2.694 22 G HA2 0.100 4.060 3.960 -0.000 0.000 0.246 22 G HA3 0.100 4.060 3.960 -0.000 0.000 0.246 22 G C 0.368 175.169 174.900 -0.165 0.000 1.205 22 G CA -0.411 44.585 45.100 -0.173 0.000 0.891 22 G HN 0.373 nan 8.290 nan 0.000 0.515 23 N N -0.745 117.902 118.700 -0.088 0.000 2.220 23 N HA 0.293 5.033 4.740 -0.000 0.000 0.182 23 N C 1.405 176.891 175.510 -0.041 0.000 1.023 23 N CA 1.175 54.187 53.050 -0.063 0.000 0.856 23 N CB 0.419 38.886 38.487 -0.034 0.000 0.997 23 N HN 0.876 nan 8.380 nan 0.000 0.429 24 G N 0.022 108.811 108.800 -0.017 0.000 3.987 24 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 24 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 24 G C -0.203 174.710 174.900 0.022 0.000 0.871 24 G CA -0.643 44.459 45.100 0.004 0.000 0.881 24 G HN 0.050 nan 8.290 nan 0.000 0.674 25 K N 0.944 121.362 120.400 0.031 0.000 2.527 25 K HA 0.378 4.697 4.320 -0.000 0.000 0.278 25 K C -0.297 176.345 176.600 0.070 0.000 0.981 25 K CA 0.541 56.862 56.287 0.056 0.000 1.009 25 K CB 0.627 33.155 32.500 0.047 0.000 0.895 25 K HN 0.030 nan 8.250 nan 0.000 0.493 26 V N 4.161 124.138 119.914 0.106 0.000 2.554 26 V HA 0.049 4.169 4.120 -0.000 0.000 0.258 26 V C -0.681 175.518 176.094 0.176 0.000 0.919 26 V CA -0.781 61.589 62.300 0.117 0.000 0.910 26 V CB 1.224 33.070 31.823 0.038 0.000 1.100 26 V HN 0.850 nan 8.190 nan 0.000 0.491 27 T N 2.603 117.260 114.554 0.171 0.000 2.901 27 T HA 0.476 4.826 4.350 -0.000 0.000 0.301 27 T C -0.090 174.707 174.700 0.161 0.000 1.012 27 T CA 0.178 62.384 62.100 0.176 0.000 1.135 27 T CB 1.350 70.338 68.868 0.199 0.000 0.936 27 T HN 0.277 nan 8.240 nan 0.000 0.539 28 V N 4.470 124.432 119.914 0.080 0.000 2.577 28 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 28 V C -0.258 175.754 176.094 -0.135 0.000 1.052 28 V CA -1.192 61.090 62.300 -0.030 0.000 0.891 28 V CB 1.495 33.348 31.823 0.050 0.000 1.017 28 V HN 0.948 nan 8.190 nan 0.000 0.436 29 N N 3.719 122.332 118.700 -0.144 0.000 2.725 29 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 29 N C 0.589 176.040 175.510 -0.098 0.000 1.031 29 N CA 2.022 54.989 53.050 -0.138 0.000 0.720 29 N CB -0.786 37.549 38.487 -0.254 0.000 0.930 29 N HN 1.775 nan 8.380 nan 0.000 0.543 30 G N -0.639 108.164 108.800 0.006 0.000 2.752 30 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.234 30 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.234 30 G C -0.981 173.917 174.900 -0.003 0.000 1.367 30 G CA 0.141 45.255 45.100 0.024 0.000 0.879 30 G HN 0.803 nan 8.290 nan 0.000 0.563 31 Q N -1.080 118.734 119.800 0.023 0.000 3.232 31 Q HA -0.120 4.220 4.340 -0.000 0.000 0.025 31 Q C -0.018 176.022 176.000 0.068 0.000 1.708 31 Q CA 1.252 57.077 55.803 0.037 0.000 0.241 31 Q CB -0.576 28.185 28.738 0.037 0.000 0.584 31 Q HN 1.095 nan 8.270 nan 0.000 0.322 32 D N 0.045 120.498 120.400 0.087 0.000 2.363 32 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 32 D C 0.918 177.336 176.300 0.197 0.000 1.236 32 D CA -0.205 53.878 54.000 0.138 0.000 0.927 32 D CB 0.259 41.130 40.800 0.118 0.000 1.150 32 D HN 0.418 nan 8.370 nan 0.000 0.458 33 F N 2.166 122.190 119.950 0.124 0.000 2.102 33 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 33 F C 1.646 177.594 175.800 0.246 0.000 1.105 33 F CA 1.444 59.569 58.000 0.209 0.000 1.239 33 F CB -0.264 38.843 39.000 0.178 0.000 0.991 33 F HN 0.312 nan 8.300 nan 0.000 0.474 34 N N 0.196 118.930 118.700 0.055 0.000 2.550 34 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 34 N C 1.536 177.024 175.510 -0.036 0.000 1.110 34 N CA 0.910 53.928 53.050 -0.052 0.000 0.912 34 N CB -0.232 38.288 38.487 0.055 0.000 0.968 34 N HN 0.475 nan 8.380 nan 0.000 0.448 35 E N -0.484 119.715 120.200 -0.002 0.000 2.057 35 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 35 E C 1.686 178.256 176.600 -0.050 0.000 0.969 35 E CA 0.530 56.925 56.400 -0.007 0.000 0.812 35 E CB -0.297 29.420 29.700 0.029 0.000 0.777 35 E HN 0.325 nan 8.360 nan 0.000 0.455 36 Y N 0.090 120.248 120.300 -0.237 0.000 2.109 36 Y HA 0.011 4.561 4.550 -0.000 0.000 0.285 36 Y C 0.137 175.765 175.900 -0.453 0.000 1.131 36 Y CA 1.264 59.116 58.100 -0.413 0.000 1.121 36 Y CB -0.148 37.911 38.460 -0.667 0.000 0.987 36 Y HN -0.064 nan 8.280 nan 0.000 0.495 37 F N 2.583 122.454 119.950 -0.132 0.000 2.464 37 F HA 0.263 4.790 4.527 -0.000 0.000 0.353 37 F C 0.186 175.851 175.800 -0.226 0.000 1.191 37 F CA -0.025 57.830 58.000 -0.241 0.000 1.147 37 F CB 0.067 38.914 39.000 -0.254 0.000 1.294 37 F HN 0.043 nan 8.300 nan 0.000 0.583 38 Q N 2.133 121.890 119.800 -0.073 0.000 2.321 38 Q HA 0.498 4.838 4.340 -0.000 0.000 0.270 38 Q C 0.412 176.384 176.000 -0.047 0.000 1.032 38 Q CA -0.426 55.339 55.803 -0.064 0.000 0.784 38 Q CB 1.942 30.630 28.738 -0.084 0.000 1.264 38 Q HN 0.897 nan 8.270 nan 0.000 0.448 39 G N 3.811 112.593 108.800 -0.030 0.000 2.272 39 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 39 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 39 G C -0.569 174.320 174.900 -0.017 0.000 1.067 39 G CA 0.414 45.500 45.100 -0.023 0.000 0.902 39 G HN 0.495 nan 8.290 nan 0.000 0.500 40 L N -0.465 120.751 121.223 -0.012 0.000 2.504 40 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 40 L C 1.521 178.382 176.870 -0.015 0.000 0.975 40 L CA -1.249 53.587 54.840 -0.007 0.000 0.864 40 L CB 1.629 43.695 42.059 0.011 0.000 1.212 40 L HN -0.050 nan 8.230 nan 0.000 0.416 41 V N 1.553 121.461 119.914 -0.010 0.000 2.407 41 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 41 V C 2.452 178.540 176.094 -0.011 0.000 1.055 41 V CA 1.713 64.009 62.300 -0.006 0.000 1.049 41 V CB -0.630 31.192 31.823 -0.001 0.000 0.662 41 V HN 0.760 nan 8.190 nan 0.000 0.455 42 R N -0.046 120.442 120.500 -0.020 0.000 2.170 42 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 42 R C 2.425 178.698 176.300 -0.045 0.000 1.145 42 R CA 1.392 57.476 56.100 -0.027 0.000 0.984 42 R CB -0.574 29.706 30.300 -0.033 0.000 0.869 42 R HN 0.578 nan 8.270 nan 0.000 0.455 43 A N 0.933 123.701 122.820 -0.086 0.000 1.873 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 43 A C 2.237 179.869 177.584 0.079 0.000 1.193 43 A CA 2.102 54.058 52.037 -0.134 0.000 0.629 43 A CB -0.896 17.951 19.000 -0.254 0.000 0.826 43 A HN 0.279 nan 8.150 nan 0.000 0.447 44 V N -2.412 117.556 119.914 0.090 0.000 3.140 44 V HA -0.030 4.090 4.120 -0.000 0.000 0.269 44 V C 2.279 178.431 176.094 0.098 0.000 1.149 44 V CA 1.643 64.030 62.300 0.146 0.000 1.162 44 V CB -1.807 30.073 31.823 0.096 0.000 0.756 44 V HN 0.575 nan 8.190 nan 0.000 0.523 45 A N 0.962 123.821 122.820 0.065 0.000 1.843 45 A HA 0.207 4.527 4.320 -0.000 0.000 0.213 45 A C 2.575 180.187 177.584 0.047 0.000 1.202 45 A CA 1.919 53.987 52.037 0.053 0.000 0.607 45 A CB -1.216 17.806 19.000 0.037 0.000 0.847 45 A HN 0.910 nan 8.150 nan 0.000 0.445 46 A N -0.295 122.544 122.820 0.032 0.000 1.929 46 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 46 A C 1.594 179.141 177.584 -0.062 0.000 1.211 46 A CA 2.049 54.084 52.037 -0.005 0.000 0.657 46 A CB -0.782 18.209 19.000 -0.014 0.000 0.827 46 A HN 0.459 nan 8.150 nan 0.000 0.462 47 L N -0.059 121.108 121.223 -0.094 0.000 2.762 47 L HA 0.074 4.414 4.340 -0.000 0.000 0.250 47 L C 1.732 178.529 176.870 -0.121 0.000 1.160 47 L CA 1.136 55.873 54.840 -0.171 0.000 0.951 47 L CB -0.944 40.972 42.059 -0.239 0.000 1.148 47 L HN 0.461 nan 8.230 nan 0.000 0.424 48 E N 0.617 120.772 120.200 -0.076 0.000 2.106 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 48 E C -0.527 175.951 176.600 -0.203 0.000 0.984 48 E CA 0.982 57.351 56.400 -0.051 0.000 0.806 48 E CB -0.669 29.096 29.700 0.109 0.000 0.750 48 E HN 0.254 nan 8.360 nan 0.000 0.458 49 P HA -0.146 nan 4.420 nan 0.000 0.218 49 P C 0.948 178.052 177.300 -0.327 0.000 1.148 49 P CA 1.191 63.976 63.100 -0.526 0.000 0.822 49 P CB -0.036 31.358 31.700 -0.510 0.000 0.784 50 L N -1.453 119.611 121.223 -0.265 0.000 2.217 50 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 50 L C 2.336 179.126 176.870 -0.134 0.000 1.107 50 L CA 1.192 55.894 54.840 -0.230 0.000 0.783 50 L CB -0.604 41.332 42.059 -0.205 0.000 0.919 50 L HN -0.078 nan 8.230 nan 0.000 0.442 51 R N 0.027 120.464 120.500 -0.105 0.000 2.240 51 R HA 0.090 4.430 4.340 -0.000 0.000 0.203 51 R C 2.328 178.613 176.300 -0.026 0.000 1.011 51 R CA 0.750 56.824 56.100 -0.044 0.000 1.007 51 R CB -0.120 30.168 30.300 -0.021 0.000 0.911 51 R HN 0.273 nan 8.270 nan 0.000 0.468 52 A N 0.939 123.722 122.820 -0.063 0.000 1.970 52 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 52 A C 2.108 179.710 177.584 0.030 0.000 1.170 52 A CA 1.127 53.149 52.037 -0.025 0.000 0.645 52 A CB -0.157 18.787 19.000 -0.093 0.000 0.816 52 A HN 0.211 nan 8.150 nan 0.000 0.447 53 V N -3.631 116.292 119.914 0.016 0.000 3.541 53 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 53 V C -0.145 176.016 176.094 0.111 0.000 1.213 53 V CA 0.716 63.101 62.300 0.141 0.000 1.149 53 V CB -0.701 31.053 31.823 -0.116 0.000 0.822 53 V HN 0.497 nan 8.190 nan 0.000 0.462 54 D N 0.526 120.952 120.400 0.044 0.000 2.809 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.234 54 D C 0.342 176.675 176.300 0.054 0.000 1.111 54 D CA 1.153 55.182 54.000 0.049 0.000 0.726 54 D CB -1.626 39.216 40.800 0.070 0.000 1.089 54 D HN 1.031 nan 8.370 nan 0.000 0.436 55 A N 0.318 123.161 122.820 0.038 0.000 3.410 55 A HA 0.477 4.797 4.320 -0.000 0.000 0.276 55 A C 1.002 178.639 177.584 0.088 0.000 0.995 55 A CA -0.491 51.609 52.037 0.105 0.000 0.934 55 A CB 0.279 19.427 19.000 0.248 0.000 1.191 55 A HN 0.214 nan 8.150 nan 0.000 0.511 56 L N 1.141 122.386 121.223 0.037 0.000 1.925 56 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 56 L C 1.835 178.721 176.870 0.028 0.000 1.082 56 L CA 1.953 56.801 54.840 0.014 0.000 0.764 56 L CB -0.095 41.969 42.059 0.007 0.000 0.887 56 L HN 0.553 nan 8.230 nan 0.000 0.432 57 G N -0.688 108.124 108.800 0.019 0.000 3.455 57 G HA2 0.084 4.044 3.960 -0.000 0.000 0.250 57 G HA3 0.084 4.044 3.960 -0.000 0.000 0.250 57 G C 0.810 175.698 174.900 -0.020 0.000 1.071 57 G CA -0.189 44.914 45.100 0.004 0.000 1.812 57 G HN 0.425 nan 8.290 nan 0.000 0.643 58 R N -0.289 120.202 120.500 -0.014 0.000 2.526 58 R HA 0.231 4.571 4.340 -0.000 0.000 0.346 58 R C -0.956 175.088 176.300 -0.427 0.000 0.926 58 R CA -0.207 55.792 56.100 -0.169 0.000 1.147 58 R CB 0.602 30.819 30.300 -0.138 0.000 1.629 58 R HN 0.224 nan 8.270 nan 0.000 0.516 59 F N 1.413 121.293 119.950 -0.115 0.000 2.659 59 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 59 F C -0.176 175.564 175.800 -0.100 0.000 1.168 59 F CA -1.041 56.875 58.000 -0.140 0.000 1.003 59 F CB 1.358 40.228 39.000 -0.217 0.000 1.267 59 F HN -0.186 nan 8.300 nan 0.000 0.463 60 D N 2.070 122.496 120.400 0.043 0.000 2.372 60 D HA 0.571 5.211 4.640 -0.000 0.000 0.243 60 D C -0.262 176.092 176.300 0.091 0.000 1.297 60 D CA 0.256 54.287 54.000 0.053 0.000 0.958 60 D CB 1.125 41.947 40.800 0.036 0.000 1.114 60 D HN 0.590 nan 8.370 nan 0.000 0.496 61 A N 0.441 123.323 122.820 0.104 0.000 2.530 61 A HA 0.324 4.644 4.320 -0.000 0.000 0.297 61 A C -1.962 175.748 177.584 0.209 0.000 1.059 61 A CA -0.720 51.398 52.037 0.135 0.000 0.782 61 A CB 0.698 19.728 19.000 0.049 0.000 1.301 61 A HN 0.448 nan 8.150 nan 0.000 0.394 62 Y N 3.646 124.029 120.300 0.138 0.000 2.712 62 Y HA 0.681 5.231 4.550 -0.000 0.000 0.328 62 Y C -1.216 174.822 175.900 0.230 0.000 0.995 62 Y CA -1.102 57.089 58.100 0.152 0.000 1.283 62 Y CB 0.328 38.858 38.460 0.117 0.000 1.092 62 Y HN 0.524 nan 8.280 nan 0.000 0.519 63 I N 4.047 124.521 120.570 -0.159 0.000 2.392 63 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 63 I C 0.064 176.001 176.117 -0.301 0.000 0.985 63 I CA -0.173 61.025 61.300 -0.169 0.000 1.221 63 I CB 2.057 40.027 38.000 -0.050 0.000 1.366 63 I HN 0.505 nan 8.210 nan 0.000 0.467 64 T N 5.778 120.205 114.554 -0.211 0.000 3.042 64 T HA 0.380 4.730 4.350 -0.000 0.000 0.356 64 T C -0.479 174.185 174.700 -0.060 0.000 1.233 64 T CA -0.299 61.709 62.100 -0.153 0.000 1.038 64 T CB 0.561 69.390 68.868 -0.065 0.000 1.089 64 T HN 0.333 nan 8.240 nan 0.000 0.531 65 V N 3.955 123.834 119.914 -0.058 0.000 2.612 65 V HA 0.904 5.024 4.120 -0.000 0.000 0.301 65 V C -0.496 175.591 176.094 -0.013 0.000 1.046 65 V CA -0.577 61.714 62.300 -0.015 0.000 0.946 65 V CB 1.796 33.634 31.823 0.024 0.000 1.003 65 V HN 0.757 nan 8.190 nan 0.000 0.459 66 R N 2.986 123.494 120.500 0.013 0.000 2.710 66 R HA 0.712 5.052 4.340 -0.000 0.000 0.270 66 R C -0.238 176.082 176.300 0.033 0.000 1.021 66 R CA 0.564 56.675 56.100 0.019 0.000 0.889 66 R CB 1.683 31.993 30.300 0.017 0.000 1.243 66 R HN 1.787 nan 8.270 nan 0.000 0.464 67 G N 0.654 109.477 108.800 0.037 0.000 2.855 67 G HA2 0.310 4.270 3.960 -0.000 0.000 0.352 67 G HA3 0.310 4.270 3.960 -0.000 0.000 0.352 67 G C 0.341 175.271 174.900 0.050 0.000 1.415 67 G CA -0.090 45.034 45.100 0.039 0.000 0.871 67 G HN 1.713 nan 8.290 nan 0.000 0.543 68 G N -1.386 107.441 108.800 0.045 0.000 2.915 68 G HA2 0.442 4.402 3.960 -0.000 0.000 0.337 68 G HA3 0.442 4.402 3.960 -0.000 0.000 0.337 68 G C 1.288 176.226 174.900 0.063 0.000 1.477 68 G CA 0.715 45.845 45.100 0.049 0.000 0.916 68 G HN 2.537 nan 8.290 nan 0.000 0.550 69 G N -0.495 108.342 108.800 0.061 0.000 2.570 69 G HA2 0.497 4.457 3.960 -0.000 0.000 0.276 69 G HA3 0.497 4.457 3.960 -0.000 0.000 0.276 69 G C 1.137 176.099 174.900 0.103 0.000 1.346 69 G CA 0.843 45.984 45.100 0.069 0.000 1.034 69 G HN 1.176 nan 8.290 nan 0.000 0.512 70 K N -0.535 119.929 120.400 0.107 0.000 1.985 70 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 70 K C 2.680 179.392 176.600 0.186 0.000 1.047 70 K CA 2.322 58.708 56.287 0.165 0.000 0.932 70 K CB -0.848 31.715 32.500 0.106 0.000 0.716 70 K HN 0.361 nan 8.250 nan 0.000 0.439 71 S N -0.701 115.063 115.700 0.107 0.000 2.368 71 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 71 S C 2.061 176.696 174.600 0.057 0.000 1.029 71 S CA 1.332 59.572 58.200 0.067 0.000 0.988 71 S CB -0.997 62.223 63.200 0.034 0.000 0.838 71 S HN 0.568 nan 8.310 nan 0.000 0.462 72 G N 0.897 109.733 108.800 0.060 0.000 2.469 72 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 72 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 72 G C 1.410 176.346 174.900 0.059 0.000 1.150 72 G CA 1.034 46.163 45.100 0.049 0.000 0.763 72 G HN 0.628 nan 8.290 nan 0.000 0.561 73 Q N -0.041 119.818 119.800 0.100 0.000 2.062 73 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 73 Q C 2.663 178.716 176.000 0.089 0.000 0.996 73 Q CA 1.702 57.580 55.803 0.125 0.000 0.859 73 Q CB -0.377 28.503 28.738 0.235 0.000 0.920 73 Q HN 0.617 nan 8.270 nan 0.000 0.415 74 I N 0.859 121.461 120.570 0.053 0.000 2.248 74 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 74 I C 1.371 177.477 176.117 -0.019 0.000 1.107 74 I CA 1.520 62.786 61.300 -0.056 0.000 1.373 74 I CB -0.581 37.319 38.000 -0.166 0.000 1.055 74 I HN 0.196 nan 8.210 nan 0.000 0.418 75 D N 1.459 121.860 120.400 0.003 0.000 2.097 75 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 75 D C 2.351 178.658 176.300 0.011 0.000 0.984 75 D CA 1.454 55.460 54.000 0.009 0.000 0.826 75 D CB -0.160 40.647 40.800 0.012 0.000 0.973 75 D HN 0.365 nan 8.370 nan 0.000 0.460 76 A N 0.619 123.447 122.820 0.013 0.000 1.940 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 76 A C 2.187 179.762 177.584 -0.014 0.000 1.176 76 A CA 1.028 53.066 52.037 0.002 0.000 0.631 76 A CB -0.826 18.179 19.000 0.009 0.000 0.814 76 A HN 0.209 nan 8.150 nan 0.000 0.446 77 I N -0.436 120.132 120.570 -0.004 0.000 2.226 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 77 I C 2.529 178.620 176.117 -0.042 0.000 1.100 77 I CA 1.877 63.165 61.300 -0.020 0.000 1.374 77 I CB -0.322 37.684 38.000 0.010 0.000 1.057 77 I HN 0.426 nan 8.210 nan 0.000 0.413 78 K N 1.111 121.500 120.400 -0.018 0.000 2.074 78 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 78 K C 2.209 178.806 176.600 -0.004 0.000 1.048 78 K CA 1.523 57.812 56.287 0.003 0.000 0.926 78 K CB -0.052 32.487 32.500 0.064 0.000 0.713 78 K HN 0.273 nan 8.250 nan 0.000 0.444 79 L N 0.394 121.615 121.223 -0.004 0.000 2.202 79 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 79 L C 2.194 179.019 176.870 -0.076 0.000 1.083 79 L CA 1.757 56.591 54.840 -0.011 0.000 0.790 79 L CB -1.242 40.819 42.059 0.004 0.000 0.942 79 L HN 0.398 nan 8.230 nan 0.000 0.452 80 G N 0.649 109.386 108.800 -0.105 0.000 2.475 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 80 G C 1.603 176.386 174.900 -0.196 0.000 1.125 80 G CA 1.053 46.046 45.100 -0.180 0.000 0.755 80 G HN 0.452 nan 8.290 nan 0.000 0.565 81 I N 0.894 121.365 120.570 -0.164 0.000 2.406 81 I HA -0.023 4.147 4.170 -0.000 0.000 0.249 81 I C 3.210 179.210 176.117 -0.196 0.000 1.122 81 I CA 0.665 61.852 61.300 -0.188 0.000 1.431 81 I CB -0.166 37.714 38.000 -0.201 0.000 1.087 81 I HN 0.228 nan 8.210 nan 0.000 0.424 82 A N 1.205 123.920 122.820 -0.175 0.000 1.877 82 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 82 A C 2.411 179.936 177.584 -0.098 0.000 1.186 82 A CA 1.416 53.360 52.037 -0.154 0.000 0.620 82 A CB -0.534 18.409 19.000 -0.095 0.000 0.822 82 A HN 0.283 nan 8.150 nan 0.000 0.443 83 R N -0.613 119.829 120.500 -0.097 0.000 2.096 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 83 R C 2.485 178.741 176.300 -0.074 0.000 1.127 83 R CA 1.155 57.204 56.100 -0.085 0.000 0.968 83 R CB -0.445 29.780 30.300 -0.125 0.000 0.861 83 R HN 0.530 nan 8.270 nan 0.000 0.440 84 A N 1.611 124.363 122.820 -0.114 0.000 1.877 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 84 A C 2.039 179.674 177.584 0.085 0.000 1.186 84 A CA 1.444 53.460 52.037 -0.036 0.000 0.620 84 A CB -0.398 18.549 19.000 -0.088 0.000 0.822 84 A HN 0.327 nan 8.150 nan 0.000 0.443 85 L N -2.641 118.556 121.223 -0.043 0.000 2.591 85 L HA 0.331 4.671 4.340 -0.000 0.000 0.228 85 L C 1.552 178.421 176.870 -0.001 0.000 1.133 85 L CA 0.789 55.586 54.840 -0.072 0.000 0.880 85 L CB -0.072 41.775 42.059 -0.354 0.000 1.033 85 L HN 0.025 nan 8.230 nan 0.000 0.450 86 V N -1.061 118.869 119.914 0.026 0.000 3.125 86 V HA -0.007 4.113 4.120 -0.000 0.000 0.249 86 V C 2.373 178.507 176.094 0.067 0.000 1.113 86 V CA 1.087 63.419 62.300 0.053 0.000 1.106 86 V CB 0.590 32.429 31.823 0.027 0.000 0.768 86 V HN 0.667 nan 8.190 nan 0.000 0.468 87 Q N -0.557 119.288 119.800 0.074 0.000 1.942 87 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 87 Q C 1.743 177.757 176.000 0.023 0.000 0.987 87 Q CA 2.355 58.188 55.803 0.051 0.000 0.844 87 Q CB -0.261 28.528 28.738 0.086 0.000 0.911 87 Q HN 0.727 nan 8.270 nan 0.000 0.423 88 Y N 0.440 120.727 120.300 -0.022 0.000 2.553 88 Y HA 0.041 4.591 4.550 -0.000 0.000 0.303 88 Y C -0.380 175.539 175.900 0.031 0.000 1.194 88 Y CA 0.207 58.242 58.100 -0.108 0.000 1.305 88 Y CB 0.455 38.578 38.460 -0.563 0.000 1.045 88 Y HN 0.065 nan 8.280 nan 0.000 0.514 89 N N -0.767 118.040 118.700 0.177 0.000 2.594 89 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 89 N C -2.422 173.191 175.510 0.171 0.000 1.156 89 N CA -1.201 51.964 53.050 0.191 0.000 0.831 89 N CB 1.831 40.410 38.487 0.154 0.000 1.379 89 N HN -0.092 nan 8.380 nan 0.000 0.536 90 P HA -0.007 nan 4.420 nan 0.000 0.215 90 P C 0.581 177.940 177.300 0.099 0.000 1.157 90 P CA 0.981 64.133 63.100 0.086 0.000 0.859 90 P CB 0.562 32.293 31.700 0.051 0.000 0.786 91 D N -2.045 118.426 120.400 0.119 0.000 2.371 91 D HA -0.084 4.556 4.640 -0.000 0.000 0.221 91 D C 0.754 177.011 176.300 -0.072 0.000 0.986 91 D CA 0.828 54.840 54.000 0.019 0.000 0.899 91 D CB -0.350 40.438 40.800 -0.020 0.000 0.902 91 D HN 0.281 nan 8.370 nan 0.000 0.530 92 Y N -0.276 120.029 120.300 0.009 0.000 2.493 92 Y HA 0.183 4.733 4.550 -0.000 0.000 0.275 92 Y C 2.133 178.026 175.900 -0.012 0.000 1.183 92 Y CA -0.048 58.047 58.100 -0.009 0.000 1.258 92 Y CB 0.326 38.771 38.460 -0.026 0.000 1.108 92 Y HN -0.169 nan 8.280 nan 0.000 0.521 93 R N -0.440 120.113 120.500 0.090 0.000 2.225 93 R HA 0.197 4.537 4.340 -0.000 0.000 0.194 93 R C 2.050 178.370 176.300 0.033 0.000 0.957 93 R CA 0.779 56.915 56.100 0.060 0.000 1.042 93 R CB 0.071 30.402 30.300 0.053 0.000 1.004 93 R HN 0.174 nan 8.270 nan 0.000 0.509 94 A N 1.336 124.158 122.820 0.005 0.000 2.172 94 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 94 A C 1.492 179.070 177.584 -0.009 0.000 1.154 94 A CA 1.506 53.538 52.037 -0.008 0.000 0.701 94 A CB -0.057 18.927 19.000 -0.027 0.000 0.789 94 A HN 0.428 nan 8.150 nan 0.000 0.465 95 K N -2.643 117.753 120.400 -0.006 0.000 2.544 95 K HA 0.319 4.639 4.320 -0.000 0.000 0.213 95 K C 1.042 177.679 176.600 0.062 0.000 1.392 95 K CA 0.250 56.541 56.287 0.007 0.000 0.980 95 K CB -0.474 32.006 32.500 -0.033 0.000 1.177 95 K HN 0.071 nan 8.250 nan 0.000 0.570 96 L N 1.085 122.357 121.223 0.080 0.000 2.313 96 L HA 0.255 4.595 4.340 -0.000 0.000 0.214 96 L C 2.028 179.046 176.870 0.247 0.000 1.119 96 L CA 1.550 56.483 54.840 0.156 0.000 0.809 96 L CB -0.145 41.953 42.059 0.066 0.000 0.933 96 L HN 0.185 nan 8.230 nan 0.000 0.449 97 K N 0.223 120.705 120.400 0.137 0.000 2.021 97 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 97 K C -0.551 176.089 176.600 0.066 0.000 1.047 97 K CA 1.268 57.619 56.287 0.107 0.000 0.943 97 K CB -1.384 31.152 32.500 0.061 0.000 0.725 97 K HN 0.138 nan 8.250 nan 0.000 0.439 98 P HA -0.164 nan 4.420 nan 0.000 0.216 98 P C 1.156 178.453 177.300 -0.005 0.000 1.150 98 P CA 0.808 63.917 63.100 0.014 0.000 0.837 98 P CB 0.035 31.743 31.700 0.014 0.000 0.786 99 L N -1.374 119.867 121.223 0.029 0.000 2.353 99 L HA 0.050 4.390 4.340 -0.000 0.000 0.220 99 L C 0.601 177.326 176.870 -0.240 0.000 1.133 99 L CA 1.655 56.479 54.840 -0.027 0.000 0.798 99 L CB -1.729 40.417 42.059 0.145 0.000 0.922 99 L HN 0.173 nan 8.230 nan 0.000 0.445 100 G N -0.750 107.952 108.800 -0.162 0.000 3.396 100 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.682 100 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.682 100 G C -0.324 174.226 174.900 -0.583 0.000 0.924 100 G CA -0.004 44.941 45.100 -0.260 0.000 0.770 100 G HN 0.288 nan 8.290 nan 0.000 0.484 101 F N 0.301 120.241 119.950 -0.017 0.000 2.720 101 F HA 0.221 4.748 4.527 -0.000 0.000 0.405 101 F C 1.330 177.115 175.800 -0.025 0.000 0.853 101 F CA -0.293 57.693 58.000 -0.023 0.000 0.962 101 F CB 0.059 39.043 39.000 -0.026 0.000 1.135 101 F HN 0.403 nan 8.300 nan 0.000 0.587 102 L N 2.502 123.812 121.223 0.145 0.000 2.389 102 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 102 L C -0.754 176.136 176.870 0.033 0.000 1.167 102 L CA 0.378 55.263 54.840 0.074 0.000 1.045 102 L CB -0.277 41.819 42.059 0.061 0.000 1.351 102 L HN 0.032 nan 8.230 nan 0.000 0.419 103 T N -0.019 114.549 114.554 0.023 0.000 3.291 103 T HA 0.184 4.534 4.350 -0.000 0.000 0.344 103 T C 0.728 175.431 174.700 0.005 0.000 1.293 103 T CA -0.779 61.325 62.100 0.006 0.000 1.108 103 T CB 2.432 71.295 68.868 -0.008 0.000 1.231 103 T HN 0.283 nan 8.240 nan 0.000 0.474 104 R N 1.452 121.953 120.500 0.002 0.000 2.139 104 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 104 R C 0.086 176.387 176.300 0.001 0.000 1.145 104 R CA 1.510 57.611 56.100 0.002 0.000 0.976 104 R CB -0.449 29.851 30.300 0.001 0.000 0.866 104 R HN 0.949 nan 8.270 nan 0.000 0.449 105 D N -2.397 118.002 120.400 -0.002 0.000 3.639 105 D HA -0.141 4.499 4.640 -0.000 0.000 0.253 105 D C 0.350 176.648 176.300 -0.002 0.000 1.049 105 D CA 0.751 54.748 54.000 -0.005 0.000 1.059 105 D CB -0.951 39.847 40.800 -0.004 0.000 0.953 105 D HN 0.230 nan 8.370 nan 0.000 0.420 106 A N 3.485 126.303 122.820 -0.003 0.000 2.234 106 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 106 A C 1.549 179.134 177.584 0.001 0.000 1.167 106 A CA 1.038 53.075 52.037 -0.000 0.000 0.698 106 A CB -0.162 18.837 19.000 -0.001 0.000 0.779 106 A HN 0.515 nan 8.150 nan 0.000 0.475 107 R N 0.634 121.134 120.500 -0.000 0.000 4.045 107 R HA 0.177 4.517 4.340 -0.000 0.000 0.174 107 R C -0.054 176.249 176.300 0.005 0.000 1.805 107 R CA 0.072 56.172 56.100 0.001 0.000 1.368 107 R CB -0.677 29.622 30.300 -0.001 0.000 1.362 107 R HN 0.427 nan 8.270 nan 0.000 0.777 108 V N -1.333 118.585 119.914 0.006 0.000 2.686 108 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 108 V C 0.921 177.021 176.094 0.010 0.000 1.057 108 V CA -1.228 61.077 62.300 0.008 0.000 1.012 108 V CB 1.323 33.151 31.823 0.008 0.000 1.006 108 V HN 0.143 nan 8.190 nan 0.000 0.477 109 V N 1.176 121.097 119.914 0.012 0.000 2.953 109 V HA 0.150 4.270 4.120 -0.000 0.000 0.304 109 V C 0.395 176.496 176.094 0.012 0.000 1.138 109 V CA 0.026 62.333 62.300 0.013 0.000 1.266 109 V CB -0.409 31.422 31.823 0.015 0.000 0.923 109 V HN 1.127 nan 8.190 nan 0.000 0.505 110 E N 2.742 122.950 120.200 0.014 0.000 2.204 110 E HA 0.342 4.692 4.350 -0.000 0.000 0.276 110 E C 0.145 176.754 176.600 0.015 0.000 0.974 110 E CA -1.003 55.405 56.400 0.014 0.000 0.815 110 E CB 1.139 30.848 29.700 0.016 0.000 1.119 110 E HN 0.730 nan 8.360 nan 0.000 0.393 111 R N 3.745 124.252 120.500 0.012 0.000 2.585 111 R HA -0.022 4.318 4.340 -0.000 0.000 0.275 111 R C -0.140 176.170 176.300 0.017 0.000 1.018 111 R CA 0.025 56.131 56.100 0.009 0.000 1.072 111 R CB 0.628 30.928 30.300 -0.000 0.000 0.953 111 R HN 0.393 nan 8.270 nan 0.000 0.419 112 K N 4.509 124.920 120.400 0.018 0.000 2.322 112 K HA 0.068 4.388 4.320 -0.000 0.000 0.283 112 K C -0.713 175.907 176.600 0.033 0.000 1.042 112 K CA -0.079 56.225 56.287 0.029 0.000 0.958 112 K CB 0.673 33.190 32.500 0.027 0.000 0.984 112 K HN 0.499 nan 8.250 nan 0.000 0.473 113 K N 4.345 124.785 120.400 0.067 0.000 2.095 113 K HA 0.165 4.485 4.320 -0.000 0.000 0.252 113 K C 0.366 177.096 176.600 0.217 0.000 0.977 113 K CA -0.644 55.724 56.287 0.134 0.000 0.900 113 K CB 0.477 33.084 32.500 0.177 0.000 1.060 113 K HN 0.590 nan 8.250 nan 0.000 0.449 114 Y N -2.320 117.962 120.300 -0.030 0.000 2.330 114 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 114 Y C 1.213 177.087 175.900 -0.045 0.000 1.278 114 Y CA -0.495 57.578 58.100 -0.045 0.000 1.453 114 Y CB 0.187 38.626 38.460 -0.035 0.000 1.342 114 Y HN 0.828 nan 8.280 nan 0.000 0.590 115 G N 0.948 109.696 108.800 -0.088 0.000 2.175 115 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.265 115 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.265 115 G C -0.209 174.635 174.900 -0.093 0.000 0.979 115 G CA 0.472 45.464 45.100 -0.180 0.000 0.663 115 G HN 0.544 nan 8.290 nan 0.000 0.533 116 K N -1.635 118.730 120.400 -0.058 0.000 2.495 116 K HA 0.545 4.865 4.320 -0.000 0.000 0.268 116 K C 0.225 176.773 176.600 -0.087 0.000 1.008 116 K CA -0.910 55.370 56.287 -0.012 0.000 0.882 116 K CB 0.887 33.411 32.500 0.041 0.000 1.443 116 K HN 0.114 nan 8.250 nan 0.000 0.447 117 H N 0.487 119.575 119.070 0.030 0.000 2.648 117 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 117 H C -0.275 175.071 175.328 0.029 0.000 0.961 117 H CA 0.565 56.630 56.048 0.028 0.000 1.185 117 H CB 0.952 30.727 29.762 0.021 0.000 1.449 117 H HN 0.304 nan 8.280 nan 0.000 0.523 118 K N -0.402 120.070 120.400 0.120 0.000 3.360 118 K HA 0.297 4.617 4.320 -0.000 0.000 0.179 118 K C 0.299 176.936 176.600 0.062 0.000 1.034 118 K CA 0.487 56.824 56.287 0.083 0.000 0.938 118 K CB 1.487 34.036 32.500 0.082 0.000 0.696 118 K HN 0.102 nan 8.250 nan 0.000 0.437 119 A N 0.752 123.607 122.820 0.058 0.000 4.029 119 A HA -0.342 3.978 4.320 -0.000 0.000 0.268 119 A C 1.347 178.965 177.584 0.057 0.000 0.943 119 A CA 2.325 54.396 52.037 0.056 0.000 1.137 119 A CB -0.997 18.029 19.000 0.043 0.000 1.074 119 A HN 0.542 nan 8.150 nan 0.000 0.854 120 R N -2.862 117.674 120.500 0.059 0.000 3.709 120 R HA 0.164 4.504 4.340 -0.000 0.000 0.111 120 R C 0.842 177.180 176.300 0.063 0.000 0.726 120 R CA -0.097 56.035 56.100 0.054 0.000 1.576 120 R CB 0.052 30.377 30.300 0.042 0.000 1.644 120 R HN 0.326 nan 8.270 nan 0.000 0.456 121 R N 3.190 123.734 120.500 0.073 0.000 2.498 121 R HA 0.200 4.540 4.340 -0.000 0.000 0.334 121 R C -0.680 175.688 176.300 0.113 0.000 1.106 121 R CA 0.284 56.431 56.100 0.078 0.000 0.995 121 R CB 0.037 30.377 30.300 0.066 0.000 0.989 121 R HN 0.189 nan 8.270 nan 0.000 0.455 122 A N 6.890 129.768 122.820 0.098 0.000 2.425 122 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 122 A C -1.860 175.800 177.584 0.128 0.000 1.077 122 A CA -1.074 51.034 52.037 0.118 0.000 0.781 122 A CB -0.089 18.977 19.000 0.110 0.000 1.020 122 A HN 0.653 nan 8.150 nan 0.000 0.494 123 P HA 0.050 nan 4.420 nan 0.000 0.271 123 P C -0.646 176.692 177.300 0.062 0.000 1.216 123 P CA -0.221 62.941 63.100 0.105 0.000 0.776 123 P CB 0.382 32.162 31.700 0.133 0.000 0.881 124 Q N 1.703 121.523 119.800 0.032 0.000 2.413 124 Q HA -0.093 4.246 4.340 -0.000 0.000 0.298 124 Q C -0.141 175.910 176.000 0.085 0.000 1.186 124 Q CA 0.420 56.255 55.803 0.054 0.000 1.014 124 Q CB -0.474 28.279 28.738 0.026 0.000 1.130 124 Q HN 0.399 nan 8.270 nan 0.000 0.410 125 Y N 2.472 122.773 120.300 0.001 0.000 2.757 125 Y HA -0.137 4.413 4.550 -0.000 0.000 0.344 125 Y C 0.541 176.440 175.900 -0.001 0.000 1.263 125 Y CA 1.365 59.466 58.100 0.001 0.000 1.493 125 Y CB 0.495 38.955 38.460 -0.000 0.000 1.342 125 Y HN 0.708 nan 8.280 nan 0.000 0.627 126 S N 2.581 118.299 115.700 0.029 0.000 2.755 126 S HA 0.465 4.935 4.470 -0.000 0.000 0.286 126 S C -0.367 174.265 174.600 0.053 0.000 1.207 126 S CA -0.345 57.917 58.200 0.104 0.000 0.892 126 S CB 2.245 65.454 63.200 0.014 0.000 1.240 126 S HN 0.666 nan 8.310 nan 0.000 0.525 127 K N -0.533 119.894 120.400 0.045 0.000 2.633 127 K HA 0.182 4.502 4.320 -0.000 0.000 0.166 127 K C 0.097 176.708 176.600 0.018 0.000 1.858 127 K CA -0.224 56.090 56.287 0.043 0.000 1.287 127 K CB 0.010 32.571 32.500 0.101 0.000 1.944 127 K HN 0.515 nan 8.250 nan 0.000 0.583 128 R N 0.000 120.512 120.500 0.020 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.106 56.100 0.010 0.000 0.921 128 R CB 0.000 30.306 30.300 0.011 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535