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 3mr8_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 0.000 176.438 176.600 -0.270 0.000 1.382 2 E CA 0.000 56.289 56.400 -0.185 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 3 Q N -0.096 119.599 119.800 -0.176 0.000 2.256 3 Q HA 0.384 4.724 4.340 0.000 0.000 0.232 3 Q C -1.362 174.551 176.000 -0.145 0.000 0.965 3 Q CA -0.389 55.425 55.803 0.020 0.000 0.908 3 Q CB 1.039 29.879 28.738 0.170 0.000 1.209 3 Q HN 0.166 nan 8.270 nan 0.000 0.489 4 Y N 0.879 121.168 120.300 -0.019 0.000 2.464 4 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 4 Y C -1.009 174.939 175.900 0.081 0.000 0.969 4 Y CA -0.793 57.323 58.100 0.027 0.000 1.270 4 Y CB 0.529 38.943 38.460 -0.078 0.000 1.103 4 Y HN 0.500 nan 8.280 nan 0.000 0.491 5 Y N 1.627 121.987 120.300 0.099 0.000 2.457 5 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 5 Y C 0.106 175.978 175.900 -0.048 0.000 1.119 5 Y CA -0.742 57.335 58.100 -0.038 0.000 1.143 5 Y CB 1.873 40.281 38.460 -0.086 0.000 1.230 5 Y HN 0.648 nan 8.280 nan 0.000 0.469 6 G N 1.881 110.130 108.800 -0.919 0.000 2.732 6 G HA2 0.413 4.373 3.960 0.000 0.000 0.296 6 G HA3 0.413 4.373 3.960 0.000 0.000 0.296 6 G C -1.748 172.700 174.900 -0.753 0.000 1.448 6 G CA -0.922 43.849 45.100 -0.549 0.000 0.911 6 G HN 0.543 nan 8.290 nan 0.000 0.528 7 T N 0.686 115.043 114.554 -0.329 0.000 2.767 7 T HA 0.641 4.991 4.350 0.000 0.000 0.288 7 T C 0.592 175.209 174.700 -0.139 0.000 0.963 7 T CA 0.120 62.098 62.100 -0.204 0.000 1.019 7 T CB 1.533 70.390 68.868 -0.018 0.000 0.923 7 T HN 0.873 nan 8.240 nan 0.000 0.468 8 G N 2.132 110.856 108.800 -0.126 0.000 2.420 8 G HA2 0.734 4.694 3.960 0.000 0.000 0.331 8 G HA3 0.734 4.694 3.960 0.000 0.000 0.331 8 G C -0.969 173.914 174.900 -0.028 0.000 1.168 8 G CA -0.690 44.368 45.100 -0.070 0.000 0.936 8 G HN 0.673 nan 8.290 nan 0.000 0.479 9 R N 0.646 121.139 120.500 -0.011 0.000 2.736 9 R HA 0.538 4.878 4.340 0.000 0.000 0.250 9 R C -1.869 174.436 176.300 0.007 0.000 1.098 9 R CA -0.828 55.274 56.100 0.004 0.000 0.978 9 R CB 1.703 32.007 30.300 0.006 0.000 1.263 9 R HN 0.586 nan 8.270 nan 0.000 0.460 10 R N 3.229 123.738 120.500 0.014 0.000 3.070 10 R HA 0.111 4.451 4.340 0.000 0.000 0.249 10 R C -1.346 174.966 176.300 0.019 0.000 1.124 10 R CA -0.388 55.719 56.100 0.013 0.000 1.111 10 R CB 0.838 31.144 30.300 0.010 0.000 1.268 10 R HN 0.855 nan 8.270 nan 0.000 0.466 11 K N 3.018 123.427 120.400 0.016 0.000 3.096 11 K HA -0.207 4.113 4.320 0.000 0.000 0.266 11 K C -0.542 176.071 176.600 0.022 0.000 1.043 11 K CA 1.339 57.637 56.287 0.018 0.000 0.758 11 K CB -0.799 31.713 32.500 0.020 0.000 1.260 11 K HN 0.898 nan 8.250 nan 0.000 0.481 12 E N -3.276 116.936 120.200 0.021 0.000 2.722 12 E HA -0.277 4.073 4.350 0.000 0.000 0.265 12 E C -0.337 176.280 176.600 0.028 0.000 1.081 12 E CA 0.802 57.216 56.400 0.023 0.000 0.781 12 E CB -0.865 28.848 29.700 0.022 0.000 1.372 12 E HN 0.571 nan 8.360 nan 0.000 0.423 13 A N 1.034 123.872 122.820 0.030 0.000 2.690 13 A HA 0.485 4.805 4.320 0.000 0.000 0.342 13 A C 0.410 178.014 177.584 0.034 0.000 1.410 13 A CA -0.495 51.565 52.037 0.039 0.000 0.958 13 A CB 0.425 19.455 19.000 0.051 0.000 1.153 13 A HN 0.069 nan 8.150 nan 0.000 0.497 14 V N 0.576 120.508 119.914 0.030 0.000 3.319 14 V HA 0.600 4.720 4.120 0.000 0.000 0.303 14 V C 0.774 176.878 176.094 0.018 0.000 1.094 14 V CA 0.422 62.735 62.300 0.022 0.000 1.106 14 V CB 1.244 33.084 31.823 0.028 0.000 1.099 14 V HN 1.268 nan 8.190 nan 0.000 0.476 15 A N 2.468 125.285 122.820 -0.005 0.000 2.538 15 A HA 0.481 4.801 4.320 0.000 0.000 0.293 15 A C -0.335 177.190 177.584 -0.099 0.000 1.065 15 A CA -0.805 51.216 52.037 -0.028 0.000 0.936 15 A CB 0.618 19.609 19.000 -0.014 0.000 1.481 15 A HN 0.754 nan 8.150 nan 0.000 0.394 16 R N 0.425 120.879 120.500 -0.076 0.000 2.643 16 R HA 0.422 4.762 4.340 0.000 0.000 0.270 16 R C -0.561 175.500 176.300 -0.399 0.000 1.061 16 R CA -0.078 55.900 56.100 -0.204 0.000 1.107 16 R CB 0.839 31.183 30.300 0.074 0.000 0.999 16 R HN 0.337 nan 8.270 nan 0.000 0.460 17 V N 4.463 123.877 119.914 -0.833 0.000 2.327 17 V HA 0.219 4.339 4.120 0.000 0.000 0.272 17 V C -1.040 174.769 176.094 -0.475 0.000 1.019 17 V CA -0.547 61.422 62.300 -0.553 0.000 0.814 17 V CB 0.409 31.955 31.823 -0.461 0.000 1.040 17 V HN 0.552 nan 8.190 nan 0.000 0.440 18 F N 4.748 124.769 119.950 0.119 0.000 2.334 18 F HA 0.506 5.033 4.527 0.000 0.000 0.365 18 F C 0.139 176.075 175.800 0.227 0.000 1.124 18 F CA -0.278 57.901 58.000 0.298 0.000 1.166 18 F CB 0.805 40.088 39.000 0.471 0.000 1.355 18 F HN 0.268 nan 8.300 nan 0.000 0.532 19 L N 4.765 126.162 121.223 0.291 0.000 2.322 19 L HA 0.666 5.006 4.340 0.000 0.000 0.279 19 L C -0.543 176.484 176.870 0.263 0.000 1.036 19 L CA -0.728 54.237 54.840 0.207 0.000 0.807 19 L CB 1.159 43.246 42.059 0.047 0.000 1.226 19 L HN 0.576 nan 8.230 nan 0.000 0.433 20 R N 4.331 124.965 120.500 0.223 0.000 2.510 20 R HA 0.359 4.699 4.340 0.000 0.000 0.294 20 R C -2.639 173.751 176.300 0.149 0.000 1.056 20 R CA -1.862 54.355 56.100 0.195 0.000 0.918 20 R CB 1.540 31.920 30.300 0.133 0.000 1.187 20 R HN 0.341 nan 8.270 nan 0.000 0.437 21 P HA 0.035 nan 4.420 nan 0.000 0.262 21 P C 0.056 177.216 177.300 -0.233 0.000 1.182 21 P CA 0.459 63.412 63.100 -0.245 0.000 0.761 21 P CB 1.076 32.624 31.700 -0.255 0.000 0.795 22 G N 2.736 111.343 108.800 -0.323 0.000 3.091 22 G HA2 -0.000 3.960 3.960 0.000 0.000 0.137 22 G HA3 -0.000 3.960 3.960 0.000 0.000 0.137 22 G C 0.335 175.132 174.900 -0.172 0.000 1.180 22 G CA -0.088 44.902 45.100 -0.185 0.000 1.466 22 G HN 0.447 nan 8.290 nan 0.000 0.704 23 N N -0.519 118.127 118.700 -0.089 0.000 2.518 23 N HA 0.412 5.152 4.740 0.000 0.000 0.230 23 N C 1.296 176.789 175.510 -0.028 0.000 1.022 23 N CA 0.578 53.594 53.050 -0.057 0.000 1.172 23 N CB 0.811 39.283 38.487 -0.026 0.000 1.498 23 N HN 0.744 nan 8.380 nan 0.000 0.602 24 G N 0.043 108.847 108.800 0.007 0.000 4.616 24 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 24 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 24 G C -0.406 174.521 174.900 0.045 0.000 0.653 24 G CA -0.512 44.606 45.100 0.029 0.000 0.816 24 G HN 0.056 nan 8.290 nan 0.000 0.601 25 K N 1.885 122.314 120.400 0.049 0.000 2.395 25 K HA 0.368 4.688 4.320 0.000 0.000 0.283 25 K C -0.571 176.084 176.600 0.092 0.000 1.068 25 K CA 0.147 56.477 56.287 0.071 0.000 1.039 25 K CB 0.397 32.932 32.500 0.058 0.000 0.924 25 K HN -0.058 nan 8.250 nan 0.000 0.468 26 V N 4.859 124.844 119.914 0.119 0.000 2.334 26 V HA 0.182 4.302 4.120 0.000 0.000 0.281 26 V C -0.262 175.956 176.094 0.206 0.000 1.016 26 V CA -0.696 61.687 62.300 0.138 0.000 0.832 26 V CB 1.616 33.480 31.823 0.069 0.000 0.999 26 V HN 0.780 nan 8.190 nan 0.000 0.439 27 T N 4.664 119.348 114.554 0.216 0.000 2.797 27 T HA 0.654 5.004 4.350 0.000 0.000 0.279 27 T C -0.463 174.380 174.700 0.240 0.000 0.991 27 T CA -0.394 61.848 62.100 0.237 0.000 0.979 27 T CB 1.674 70.686 68.868 0.240 0.000 0.943 27 T HN 0.338 nan 8.240 nan 0.000 0.444 28 V N 4.440 124.451 119.914 0.162 0.000 2.488 28 V HA 0.338 4.458 4.120 0.000 0.000 0.293 28 V C -0.283 175.767 176.094 -0.073 0.000 1.027 28 V CA -1.135 61.195 62.300 0.049 0.000 0.862 28 V CB 1.264 33.170 31.823 0.139 0.000 1.008 28 V HN 0.973 nan 8.190 nan 0.000 0.428 29 N N 3.639 122.294 118.700 -0.075 0.000 2.740 29 N HA -0.157 4.583 4.740 0.000 0.000 0.248 29 N C 0.540 176.026 175.510 -0.040 0.000 1.062 29 N CA 1.916 54.920 53.050 -0.078 0.000 0.704 29 N CB -0.965 37.406 38.487 -0.193 0.000 0.968 29 N HN 1.743 nan 8.380 nan 0.000 0.547 30 G N -1.300 107.538 108.800 0.063 0.000 2.741 30 G HA2 0.011 3.971 3.960 0.000 0.000 0.222 30 G HA3 0.011 3.971 3.960 0.000 0.000 0.222 30 G C -0.481 174.438 174.900 0.032 0.000 1.364 30 G CA 0.221 45.355 45.100 0.057 0.000 0.866 30 G HN 0.658 nan 8.290 nan 0.000 0.555 31 Q N -1.603 118.222 119.800 0.042 0.000 0.510 31 Q HA -0.151 4.189 4.340 0.000 0.000 0.336 31 Q C -0.333 175.728 176.000 0.102 0.000 1.081 31 Q CA 1.581 57.419 55.803 0.058 0.000 0.304 31 Q CB -1.052 27.711 28.738 0.043 0.000 5.529 31 Q HN 1.165 nan 8.270 nan 0.000 0.334 32 D N -1.202 119.276 120.400 0.130 0.000 2.350 32 D HA 0.412 5.052 4.640 0.000 0.000 0.238 32 D C 0.314 176.779 176.300 0.276 0.000 0.989 32 D CA -0.480 53.633 54.000 0.189 0.000 0.921 32 D CB 0.750 41.643 40.800 0.155 0.000 1.297 32 D HN 0.341 nan 8.370 nan 0.000 0.490 33 F N 2.975 123.052 119.950 0.212 0.000 2.046 33 F HA -0.202 4.325 4.527 0.000 0.000 0.297 33 F C 1.469 177.480 175.800 0.351 0.000 1.123 33 F CA 1.699 59.898 58.000 0.332 0.000 1.199 33 F CB -0.276 38.855 39.000 0.219 0.000 0.972 33 F HN 0.347 nan 8.300 nan 0.000 0.474 34 N N 0.152 118.966 118.700 0.191 0.000 2.519 34 N HA -0.128 4.612 4.740 0.000 0.000 0.186 34 N C 1.558 177.081 175.510 0.021 0.000 1.062 34 N CA 1.125 54.199 53.050 0.040 0.000 0.910 34 N CB -0.280 38.291 38.487 0.141 0.000 0.958 34 N HN 0.482 nan 8.380 nan 0.000 0.445 35 E N -0.555 119.688 120.200 0.072 0.000 2.075 35 E HA -0.061 4.289 4.350 0.000 0.000 0.190 35 E C 1.647 178.259 176.600 0.020 0.000 0.969 35 E CA 0.583 57.014 56.400 0.052 0.000 0.815 35 E CB -0.329 29.419 29.700 0.081 0.000 0.776 35 E HN 0.368 nan 8.360 nan 0.000 0.457 36 Y N -0.055 120.168 120.300 -0.129 0.000 2.163 36 Y HA 0.051 4.601 4.550 0.000 0.000 0.288 36 Y C 0.034 175.657 175.900 -0.461 0.000 1.136 36 Y CA 1.011 58.919 58.100 -0.320 0.000 1.147 36 Y CB -0.086 38.105 38.460 -0.448 0.000 0.987 36 Y HN -0.078 nan 8.280 nan 0.000 0.509 37 F N 2.328 122.096 119.950 -0.303 0.000 2.368 37 F HA 0.337 4.864 4.527 0.000 0.000 0.362 37 F C 0.120 175.742 175.800 -0.297 0.000 1.137 37 F CA -0.269 57.492 58.000 -0.397 0.000 1.161 37 F CB 0.433 39.147 39.000 -0.478 0.000 1.265 37 F HN -0.046 nan 8.300 nan 0.000 0.530 38 Q N 2.109 121.837 119.800 -0.119 0.000 2.327 38 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 38 Q C 0.420 176.384 176.000 -0.060 0.000 1.022 38 Q CA -0.300 55.455 55.803 -0.080 0.000 0.773 38 Q CB 1.740 30.425 28.738 -0.087 0.000 1.251 38 Q HN 0.951 nan 8.270 nan 0.000 0.457 39 G N 3.682 112.460 108.800 -0.036 0.000 2.171 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.238 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.238 39 G C -0.588 174.301 174.900 -0.019 0.000 1.039 39 G CA 0.153 45.237 45.100 -0.026 0.000 0.759 39 G HN 0.492 nan 8.290 nan 0.000 0.501 40 L N -0.459 120.757 121.223 -0.013 0.000 2.409 40 L HA 0.435 4.775 4.340 0.000 0.000 0.272 40 L C 1.431 178.299 176.870 -0.004 0.000 0.980 40 L CA -1.317 53.522 54.840 -0.002 0.000 0.826 40 L CB 1.961 44.033 42.059 0.022 0.000 1.268 40 L HN -0.086 nan 8.230 nan 0.000 0.407 41 V N 1.394 121.308 119.914 -0.001 0.000 2.951 41 V HA -0.038 4.082 4.120 0.000 0.000 0.255 41 V C 2.184 178.279 176.094 0.002 0.000 1.088 41 V CA 1.115 63.417 62.300 0.003 0.000 1.109 41 V CB -0.628 31.197 31.823 0.003 0.000 0.724 41 V HN 0.730 nan 8.190 nan 0.000 0.471 42 R N 0.414 120.910 120.500 -0.006 0.000 2.237 42 R HA -0.004 4.336 4.340 0.000 0.000 0.219 42 R C 2.360 178.640 176.300 -0.033 0.000 1.080 42 R CA 1.018 57.109 56.100 -0.015 0.000 0.995 42 R CB -0.371 29.921 30.300 -0.013 0.000 0.875 42 R HN 0.555 nan 8.270 nan 0.000 0.462 43 A N 1.128 123.916 122.820 -0.053 0.000 1.851 43 A HA -0.168 4.152 4.320 0.000 0.000 0.216 43 A C 2.269 179.982 177.584 0.215 0.000 1.195 43 A CA 1.981 53.967 52.037 -0.085 0.000 0.622 43 A CB -0.853 18.010 19.000 -0.229 0.000 0.831 43 A HN 0.246 nan 8.150 nan 0.000 0.444 44 V N -2.621 117.387 119.914 0.156 0.000 2.867 44 V HA 0.055 4.175 4.120 0.000 0.000 0.260 44 V C 2.318 178.450 176.094 0.063 0.000 1.099 44 V CA 1.727 64.112 62.300 0.141 0.000 1.122 44 V CB -1.348 30.534 31.823 0.098 0.000 0.708 44 V HN 0.551 nan 8.190 nan 0.000 0.490 45 A N 0.502 123.345 122.820 0.039 0.000 2.016 45 A HA 0.347 4.667 4.320 0.000 0.000 0.217 45 A C 2.411 180.001 177.584 0.011 0.000 1.162 45 A CA 1.454 53.500 52.037 0.016 0.000 0.662 45 A CB -0.688 18.308 19.000 -0.005 0.000 0.812 45 A HN 0.891 nan 8.150 nan 0.000 0.450 46 A N -0.666 122.152 122.820 -0.003 0.000 2.015 46 A HA 0.109 4.429 4.320 0.000 0.000 0.219 46 A C 1.562 179.113 177.584 -0.056 0.000 1.163 46 A CA 1.122 53.142 52.037 -0.028 0.000 0.646 46 A CB -0.330 18.635 19.000 -0.059 0.000 0.806 46 A HN 0.361 nan 8.150 nan 0.000 0.448 47 L N -0.141 121.026 121.223 -0.093 0.000 2.627 47 L HA 0.089 4.429 4.340 0.000 0.000 0.233 47 L C 1.843 178.688 176.870 -0.041 0.000 1.144 47 L CA 1.017 55.775 54.840 -0.137 0.000 0.892 47 L CB -0.672 41.266 42.059 -0.202 0.000 1.039 47 L HN 0.445 nan 8.230 nan 0.000 0.442 48 E N 1.117 121.346 120.200 0.047 0.000 2.097 48 E HA -0.185 4.165 4.350 0.000 0.000 0.196 48 E C -0.609 176.050 176.600 0.098 0.000 1.000 48 E CA 1.664 58.143 56.400 0.132 0.000 0.804 48 E CB -0.844 29.002 29.700 0.244 0.000 0.740 48 E HN 0.296 nan 8.360 nan 0.000 0.454 49 P HA -0.152 nan 4.420 nan 0.000 0.219 49 P C 1.253 178.429 177.300 -0.207 0.000 1.146 49 P CA 1.173 64.109 63.100 -0.272 0.000 0.808 49 P CB -0.053 31.495 31.700 -0.253 0.000 0.779 50 L N -0.875 120.259 121.223 -0.147 0.000 2.156 50 L HA -0.010 4.330 4.340 0.000 0.000 0.208 50 L C 2.806 179.631 176.870 -0.075 0.000 1.095 50 L CA 1.152 55.904 54.840 -0.145 0.000 0.770 50 L CB -0.604 41.369 42.059 -0.144 0.000 0.914 50 L HN -0.107 nan 8.230 nan 0.000 0.439 51 R N -0.065 120.408 120.500 -0.044 0.000 2.193 51 R HA 0.033 4.373 4.340 0.000 0.000 0.213 51 R C 2.340 178.635 176.300 -0.009 0.000 1.055 51 R CA 0.874 56.967 56.100 -0.011 0.000 0.995 51 R CB -0.190 30.116 30.300 0.010 0.000 0.893 51 R HN 0.281 nan 8.270 nan 0.000 0.459 52 A N 1.045 123.843 122.820 -0.038 0.000 1.970 52 A HA -0.070 4.250 4.320 0.000 0.000 0.216 52 A C 2.171 179.740 177.584 -0.025 0.000 1.170 52 A CA 1.208 53.216 52.037 -0.049 0.000 0.645 52 A CB -0.236 18.681 19.000 -0.138 0.000 0.816 52 A HN 0.217 nan 8.150 nan 0.000 0.447 53 V N -3.579 116.335 119.914 0.001 0.000 3.306 53 V HA 0.080 4.200 4.120 0.000 0.000 0.264 53 V C 0.016 176.188 176.094 0.130 0.000 1.149 53 V CA 0.787 63.172 62.300 0.141 0.000 1.143 53 V CB -0.764 31.116 31.823 0.095 0.000 0.767 53 V HN 0.530 nan 8.190 nan 0.000 0.476 54 D N 0.443 120.876 120.400 0.056 0.000 2.873 54 D HA -0.148 4.492 4.640 0.000 0.000 0.228 54 D C 0.429 176.774 176.300 0.076 0.000 1.122 54 D CA 1.098 55.131 54.000 0.056 0.000 0.758 54 D CB -1.530 39.304 40.800 0.057 0.000 1.094 54 D HN 0.998 nan 8.370 nan 0.000 0.434 55 A N 0.316 123.181 122.820 0.074 0.000 3.415 55 A HA 0.435 4.755 4.320 0.000 0.000 0.244 55 A C 1.055 178.714 177.584 0.123 0.000 0.988 55 A CA -0.403 51.716 52.037 0.136 0.000 0.991 55 A CB 0.226 19.401 19.000 0.292 0.000 1.240 55 A HN 0.201 nan 8.150 nan 0.000 0.541 56 L N 0.822 122.080 121.223 0.058 0.000 1.943 56 L HA 0.024 4.364 4.340 0.000 0.000 0.215 56 L C 1.601 178.505 176.870 0.056 0.000 1.074 56 L CA 1.966 56.825 54.840 0.031 0.000 0.759 56 L CB -0.056 42.012 42.059 0.015 0.000 0.888 56 L HN 0.538 nan 8.230 nan 0.000 0.433 57 G N -0.522 108.303 108.800 0.042 0.000 2.977 57 G HA2 0.306 4.266 3.960 0.000 0.000 0.306 57 G HA3 0.306 4.266 3.960 0.000 0.000 0.306 57 G C 0.431 175.329 174.900 -0.003 0.000 0.885 57 G CA -0.243 44.872 45.100 0.025 0.000 1.649 57 G HN 0.439 nan 8.290 nan 0.000 0.514 58 R N 1.361 121.858 120.500 -0.006 0.000 2.402 58 R HA 0.150 4.490 4.340 0.000 0.000 0.248 58 R C -1.171 174.791 176.300 -0.564 0.000 0.657 58 R CA -0.182 55.778 56.100 -0.233 0.000 0.883 58 R CB 0.339 30.489 30.300 -0.250 0.000 1.556 58 R HN 0.358 nan 8.270 nan 0.000 0.499 59 F N 0.288 120.182 119.950 -0.093 0.000 2.596 59 F HA 0.371 4.898 4.527 0.000 0.000 0.311 59 F C -0.777 174.982 175.800 -0.069 0.000 1.116 59 F CA -0.971 56.962 58.000 -0.111 0.000 0.957 59 F CB 1.845 40.737 39.000 -0.180 0.000 1.250 59 F HN -0.195 nan 8.300 nan 0.000 0.444 60 D N 2.867 123.340 120.400 0.122 0.000 2.359 60 D HA 0.516 5.156 4.640 0.000 0.000 0.230 60 D C -0.277 176.105 176.300 0.137 0.000 1.118 60 D CA 0.032 54.092 54.000 0.100 0.000 0.844 60 D CB 1.759 42.598 40.800 0.066 0.000 1.059 60 D HN 0.584 nan 8.370 nan 0.000 0.493 61 A N 2.666 125.559 122.820 0.122 0.000 2.279 61 A HA 0.536 4.856 4.320 0.000 0.000 0.303 61 A C -1.134 176.602 177.584 0.252 0.000 1.108 61 A CA -0.553 51.568 52.037 0.139 0.000 0.830 61 A CB 0.822 19.846 19.000 0.040 0.000 1.106 61 A HN 0.548 nan 8.150 nan 0.000 0.493 62 Y N 1.618 122.006 120.300 0.145 0.000 2.325 62 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 62 Y C -1.776 174.291 175.900 0.278 0.000 1.130 62 Y CA -0.977 57.236 58.100 0.188 0.000 1.264 62 Y CB 0.427 38.994 38.460 0.178 0.000 1.128 62 Y HN 0.486 nan 8.280 nan 0.000 0.469 63 I N 4.018 124.474 120.570 -0.190 0.000 2.460 63 I HA 0.456 4.626 4.170 0.000 0.000 0.298 63 I C 0.068 176.015 176.117 -0.283 0.000 0.989 63 I CA -0.328 60.860 61.300 -0.188 0.000 1.173 63 I CB 2.296 40.262 38.000 -0.056 0.000 1.338 63 I HN 0.569 nan 8.210 nan 0.000 0.456 64 T N 5.203 119.659 114.554 -0.162 0.000 3.254 64 T HA 0.308 4.658 4.350 0.000 0.000 0.385 64 T C -0.426 174.260 174.700 -0.024 0.000 1.528 64 T CA -0.281 61.765 62.100 -0.089 0.000 1.212 64 T CB 0.325 69.210 68.868 0.030 0.000 1.145 64 T HN 0.329 nan 8.240 nan 0.000 0.631 65 V N 3.547 123.445 119.914 -0.027 0.000 2.465 65 V HA 0.824 4.944 4.120 0.000 0.000 0.279 65 V C -0.270 175.830 176.094 0.010 0.000 1.045 65 V CA -0.360 61.947 62.300 0.011 0.000 0.938 65 V CB 1.371 33.229 31.823 0.059 0.000 0.986 65 V HN 0.665 nan 8.190 nan 0.000 0.467 66 R N 4.002 124.518 120.500 0.027 0.000 2.799 66 R HA 0.790 5.130 4.340 0.000 0.000 0.270 66 R C -0.002 176.320 176.300 0.036 0.000 1.010 66 R CA 0.552 56.668 56.100 0.027 0.000 0.916 66 R CB 1.669 31.984 30.300 0.025 0.000 1.228 66 R HN 1.595 nan 8.270 nan 0.000 0.469 67 G N 0.588 109.410 108.800 0.035 0.000 2.806 67 G HA2 0.264 4.224 3.960 0.000 0.000 0.236 67 G HA3 0.264 4.224 3.960 0.000 0.000 0.236 67 G C 0.422 175.348 174.900 0.044 0.000 1.387 67 G CA -0.056 45.066 45.100 0.036 0.000 0.884 67 G HN 1.683 nan 8.290 nan 0.000 0.560 68 G N -1.629 107.194 108.800 0.039 0.000 2.806 68 G HA2 0.435 4.395 3.960 0.000 0.000 0.236 68 G HA3 0.435 4.395 3.960 0.000 0.000 0.236 68 G C 1.163 176.092 174.900 0.048 0.000 1.387 68 G CA 0.768 45.893 45.100 0.042 0.000 0.884 68 G HN 2.546 nan 8.290 nan 0.000 0.560 69 G N -1.213 107.616 108.800 0.048 0.000 2.588 69 G HA2 0.547 4.507 3.960 0.000 0.000 0.281 69 G HA3 0.547 4.507 3.960 0.000 0.000 0.281 69 G C 0.982 175.926 174.900 0.073 0.000 1.236 69 G CA 0.709 45.838 45.100 0.049 0.000 0.969 69 G HN 1.043 nan 8.290 nan 0.000 0.504 70 K N -0.342 120.094 120.400 0.060 0.000 2.026 70 K HA -0.120 4.200 4.320 0.000 0.000 0.208 70 K C 2.606 179.295 176.600 0.149 0.000 1.048 70 K CA 2.238 58.572 56.287 0.078 0.000 0.929 70 K CB -0.570 31.926 32.500 -0.006 0.000 0.713 70 K HN 0.358 nan 8.250 nan 0.000 0.439 71 S N -0.870 114.892 115.700 0.102 0.000 2.387 71 S HA -0.004 4.466 4.470 0.000 0.000 0.226 71 S C 1.996 176.653 174.600 0.094 0.000 1.026 71 S CA 1.123 59.383 58.200 0.101 0.000 0.972 71 S CB -0.716 62.516 63.200 0.053 0.000 0.814 71 S HN 0.552 nan 8.310 nan 0.000 0.477 72 G N 0.735 109.582 108.800 0.079 0.000 2.450 72 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 72 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 72 G C 1.428 176.380 174.900 0.087 0.000 1.130 72 G CA 0.739 45.878 45.100 0.065 0.000 0.760 72 G HN 0.612 nan 8.290 nan 0.000 0.557 73 Q N -0.241 119.643 119.800 0.140 0.000 2.079 73 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 73 Q C 2.619 178.733 176.000 0.189 0.000 0.974 73 Q CA 0.961 56.876 55.803 0.187 0.000 0.840 73 Q CB -0.195 28.718 28.738 0.292 0.000 0.898 73 Q HN 0.556 nan 8.270 nan 0.000 0.430 74 I N 1.194 121.878 120.570 0.189 0.000 2.226 74 I HA -0.269 3.901 4.170 0.000 0.000 0.245 74 I C 1.641 177.775 176.117 0.027 0.000 1.100 74 I CA 1.068 62.409 61.300 0.070 0.000 1.374 74 I CB -0.381 37.628 38.000 0.015 0.000 1.057 74 I HN 0.145 nan 8.210 nan 0.000 0.413 75 D N 1.120 121.538 120.400 0.030 0.000 2.219 75 D HA -0.093 4.547 4.640 0.000 0.000 0.205 75 D C 2.252 178.557 176.300 0.009 0.000 0.970 75 D CA 1.390 55.393 54.000 0.005 0.000 0.851 75 D CB 0.058 40.858 40.800 -0.001 0.000 0.943 75 D HN 0.359 nan 8.370 nan 0.000 0.488 76 A N 0.929 123.766 122.820 0.028 0.000 1.898 76 A HA -0.105 4.215 4.320 0.000 0.000 0.216 76 A C 2.320 179.904 177.584 0.000 0.000 1.181 76 A CA 0.708 52.755 52.037 0.017 0.000 0.620 76 A CB -0.576 18.444 19.000 0.033 0.000 0.819 76 A HN 0.168 nan 8.150 nan 0.000 0.442 77 I N -0.495 120.086 120.570 0.018 0.000 2.394 77 I HA -0.229 3.941 4.170 0.000 0.000 0.251 77 I C 2.483 178.585 176.117 -0.026 0.000 1.136 77 I CA 1.611 62.907 61.300 -0.007 0.000 1.425 77 I CB -0.274 37.741 38.000 0.025 0.000 1.079 77 I HN 0.406 nan 8.210 nan 0.000 0.425 78 K N 1.409 121.806 120.400 -0.005 0.000 2.009 78 K HA -0.216 4.104 4.320 0.000 0.000 0.210 78 K C 2.253 178.894 176.600 0.069 0.000 1.049 78 K CA 1.463 57.767 56.287 0.029 0.000 0.929 78 K CB -0.116 32.389 32.500 0.009 0.000 0.714 78 K HN 0.227 nan 8.250 nan 0.000 0.440 79 L N 0.780 122.025 121.223 0.036 0.000 2.156 79 L HA -0.017 4.323 4.340 0.000 0.000 0.208 79 L C 2.091 178.952 176.870 -0.015 0.000 1.095 79 L CA 1.975 56.840 54.840 0.043 0.000 0.770 79 L CB -1.279 40.790 42.059 0.017 0.000 0.914 79 L HN 0.435 nan 8.230 nan 0.000 0.439 80 G N 0.580 109.344 108.800 -0.060 0.000 2.421 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 80 G C 1.634 176.437 174.900 -0.162 0.000 1.171 80 G CA 0.914 45.929 45.100 -0.141 0.000 0.775 80 G HN 0.424 nan 8.290 nan 0.000 0.543 81 I N 1.463 121.958 120.570 -0.125 0.000 2.361 81 I HA -0.175 3.995 4.170 0.000 0.000 0.251 81 I C 3.262 179.295 176.117 -0.140 0.000 1.133 81 I CA 0.821 62.033 61.300 -0.146 0.000 1.413 81 I CB -0.211 37.703 38.000 -0.142 0.000 1.073 81 I HN 0.250 nan 8.210 nan 0.000 0.424 82 A N 1.083 123.851 122.820 -0.085 0.000 1.877 82 A HA -0.200 4.120 4.320 0.000 0.000 0.216 82 A C 2.412 179.951 177.584 -0.074 0.000 1.186 82 A CA 1.472 53.456 52.037 -0.089 0.000 0.620 82 A CB -0.562 18.449 19.000 0.018 0.000 0.822 82 A HN 0.308 nan 8.150 nan 0.000 0.443 83 R N -0.615 119.847 120.500 -0.064 0.000 2.148 83 R HA -0.036 4.304 4.340 0.000 0.000 0.227 83 R C 2.396 178.670 176.300 -0.045 0.000 1.103 83 R CA 0.949 57.017 56.100 -0.053 0.000 0.983 83 R CB -0.387 29.870 30.300 -0.071 0.000 0.874 83 R HN 0.546 nan 8.270 nan 0.000 0.451 84 A N 1.647 124.417 122.820 -0.083 0.000 1.855 84 A HA -0.149 4.171 4.320 0.000 0.000 0.215 84 A C 2.134 179.785 177.584 0.112 0.000 1.191 84 A CA 1.345 53.373 52.037 -0.015 0.000 0.613 84 A CB -0.422 18.523 19.000 -0.093 0.000 0.829 84 A HN 0.270 nan 8.150 nan 0.000 0.442 85 L N -1.825 119.381 121.223 -0.029 0.000 2.217 85 L HA 0.092 4.432 4.340 0.000 0.000 0.211 85 L C 2.053 178.937 176.870 0.022 0.000 1.107 85 L CA 1.455 56.261 54.840 -0.057 0.000 0.783 85 L CB -1.225 40.642 42.059 -0.319 0.000 0.919 85 L HN 0.071 nan 8.230 nan 0.000 0.442 86 V N -0.346 119.573 119.914 0.010 0.000 2.871 86 V HA -0.178 3.942 4.120 0.000 0.000 0.256 86 V C 2.657 178.780 176.094 0.047 0.000 1.082 86 V CA 1.582 63.901 62.300 0.031 0.000 1.105 86 V CB -0.095 31.735 31.823 0.013 0.000 0.713 86 V HN 0.782 nan 8.190 nan 0.000 0.473 87 Q N -0.735 119.108 119.800 0.072 0.000 2.096 87 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 87 Q C 1.187 177.156 176.000 -0.052 0.000 0.982 87 Q CA 2.178 58.004 55.803 0.038 0.000 0.850 87 Q CB -0.094 28.713 28.738 0.115 0.000 0.901 87 Q HN 0.778 nan 8.270 nan 0.000 0.422 88 Y N 0.016 120.254 120.300 -0.102 0.000 2.607 88 Y HA 0.299 4.849 4.550 0.000 0.000 0.266 88 Y C -0.631 175.248 175.900 -0.034 0.000 1.178 88 Y CA -0.313 57.692 58.100 -0.158 0.000 1.226 88 Y CB 0.789 38.940 38.460 -0.514 0.000 1.144 88 Y HN -0.000 nan 8.280 nan 0.000 0.528 89 N N 0.362 119.113 118.700 0.084 0.000 2.629 89 N HA 0.137 4.877 4.740 0.000 0.000 0.277 89 N C -2.529 173.057 175.510 0.127 0.000 1.188 89 N CA -0.931 52.179 53.050 0.100 0.000 0.835 89 N CB 2.018 40.469 38.487 -0.061 0.000 1.420 89 N HN -0.049 nan 8.380 nan 0.000 0.542 90 P HA 0.010 nan 4.420 nan 0.000 0.221 90 P C 0.414 177.769 177.300 0.092 0.000 1.155 90 P CA 0.943 64.086 63.100 0.072 0.000 0.812 90 P CB 0.808 32.531 31.700 0.037 0.000 0.801 91 D N -0.884 119.597 120.400 0.134 0.000 2.224 91 D HA -0.106 4.534 4.640 0.000 0.000 0.205 91 D C 1.696 178.012 176.300 0.026 0.000 0.965 91 D CA 1.003 55.043 54.000 0.067 0.000 0.852 91 D CB -0.606 40.219 40.800 0.042 0.000 0.947 91 D HN 0.210 nan 8.370 nan 0.000 0.494 92 Y N 0.693 120.985 120.300 -0.014 0.000 2.571 92 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 92 Y C 2.355 178.221 175.900 -0.057 0.000 1.141 92 Y CA 0.388 58.464 58.100 -0.040 0.000 1.308 92 Y CB -0.095 38.338 38.460 -0.045 0.000 1.002 92 Y HN -0.132 nan 8.280 nan 0.000 0.551 93 R N 0.107 120.661 120.500 0.091 0.000 2.200 93 R HA 0.054 4.394 4.340 0.000 0.000 0.208 93 R C 1.945 178.252 176.300 0.011 0.000 1.033 93 R CA 0.764 56.886 56.100 0.037 0.000 1.000 93 R CB -0.121 30.200 30.300 0.036 0.000 0.906 93 R HN 0.189 nan 8.270 nan 0.000 0.462 94 A N 0.971 123.789 122.820 -0.003 0.000 2.235 94 A HA -0.053 4.267 4.320 0.000 0.000 0.208 94 A C 1.044 178.606 177.584 -0.037 0.000 1.172 94 A CA 0.853 52.879 52.037 -0.019 0.000 0.786 94 A CB -0.002 18.982 19.000 -0.027 0.000 0.804 94 A HN 0.423 nan 8.150 nan 0.000 0.479 95 K N -2.905 117.466 120.400 -0.049 0.000 2.588 95 K HA 0.315 4.635 4.320 0.000 0.000 0.216 95 K C 0.653 177.223 176.600 -0.051 0.000 1.382 95 K CA 0.089 56.340 56.287 -0.060 0.000 1.008 95 K CB -0.414 32.015 32.500 -0.117 0.000 1.138 95 K HN 0.075 nan 8.250 nan 0.000 0.619 96 L N 0.633 121.822 121.223 -0.055 0.000 2.408 96 L HA 0.378 4.718 4.340 0.000 0.000 0.215 96 L C 1.978 178.887 176.870 0.065 0.000 1.081 96 L CA 1.241 56.011 54.840 -0.117 0.000 0.840 96 L CB 0.147 42.082 42.059 -0.206 0.000 1.002 96 L HN 0.125 nan 8.230 nan 0.000 0.468 97 K N 0.465 120.902 120.400 0.061 0.000 2.031 97 K HA 0.025 4.345 4.320 0.000 0.000 0.205 97 K C -0.688 175.970 176.600 0.096 0.000 1.049 97 K CA 1.466 57.808 56.287 0.090 0.000 0.939 97 K CB -1.362 31.168 32.500 0.049 0.000 0.717 97 K HN 0.148 nan 8.250 nan 0.000 0.438 98 P HA -0.136 nan 4.420 nan 0.000 0.220 98 P C 0.970 178.320 177.300 0.082 0.000 1.148 98 P CA 0.755 63.888 63.100 0.055 0.000 0.803 98 P CB 0.094 31.813 31.700 0.032 0.000 0.782 99 L N -1.414 119.895 121.223 0.145 0.000 2.552 99 L HA 0.157 4.497 4.340 0.000 0.000 0.227 99 L C 0.560 177.544 176.870 0.189 0.000 1.146 99 L CA 1.174 56.139 54.840 0.209 0.000 0.858 99 L CB -1.663 40.605 42.059 0.349 0.000 0.969 99 L HN 0.149 nan 8.230 nan 0.000 0.451 100 G N -0.290 108.616 108.800 0.177 0.000 3.038 100 G HA2 -0.302 3.658 3.960 0.000 0.000 0.241 100 G HA3 -0.302 3.658 3.960 0.000 0.000 0.241 100 G C -0.151 174.712 174.900 -0.062 0.000 0.968 100 G CA 0.158 45.287 45.100 0.048 0.000 0.949 100 G HN 0.349 nan 8.290 nan 0.000 0.394 101 F N 0.498 120.440 119.950 -0.013 0.000 2.495 101 F HA 0.266 4.793 4.527 0.000 0.000 0.326 101 F C 1.615 177.403 175.800 -0.019 0.000 0.815 101 F CA -0.307 57.682 58.000 -0.019 0.000 1.045 101 F CB 0.129 39.117 39.000 -0.020 0.000 0.946 101 F HN 0.322 nan 8.300 nan 0.000 0.683 102 L N 2.611 123.938 121.223 0.173 0.000 2.382 102 L HA 0.314 4.654 4.340 0.000 0.000 0.259 102 L C -0.884 176.013 176.870 0.045 0.000 1.291 102 L CA 0.496 55.389 54.840 0.088 0.000 1.176 102 L CB -0.871 41.230 42.059 0.069 0.000 1.373 102 L HN 0.076 nan 8.230 nan 0.000 0.426 103 T N 0.269 114.839 114.554 0.027 0.000 3.435 103 T HA 0.154 4.504 4.350 0.000 0.000 0.344 103 T C 0.654 175.353 174.700 -0.002 0.000 1.211 103 T CA -0.745 61.359 62.100 0.006 0.000 1.104 103 T CB 2.229 71.093 68.868 -0.006 0.000 1.196 103 T HN 0.282 nan 8.240 nan 0.000 0.471 104 R N 1.479 121.979 120.500 -0.000 0.000 2.328 104 R HA -0.032 4.308 4.340 0.000 0.000 0.207 104 R C -0.074 176.222 176.300 -0.006 0.000 1.056 104 R CA 0.571 56.670 56.100 -0.002 0.000 1.016 104 R CB -0.443 29.858 30.300 0.002 0.000 0.872 104 R HN 0.857 nan 8.270 nan 0.000 0.471 105 D N -1.198 119.195 120.400 -0.012 0.000 3.620 105 D HA -0.182 4.458 4.640 0.000 0.000 0.237 105 D C 0.578 176.872 176.300 -0.009 0.000 1.111 105 D CA 0.751 54.741 54.000 -0.016 0.000 1.070 105 D CB -0.690 40.096 40.800 -0.022 0.000 0.891 105 D HN 0.275 nan 8.370 nan 0.000 0.412 106 A N 3.962 126.777 122.820 -0.008 0.000 2.131 106 A HA -0.168 4.152 4.320 0.000 0.000 0.220 106 A C 1.247 178.828 177.584 -0.004 0.000 1.158 106 A CA 1.090 53.124 52.037 -0.004 0.000 0.665 106 A CB -0.079 18.919 19.000 -0.004 0.000 0.795 106 A HN 0.563 nan 8.150 nan 0.000 0.460 107 R N 0.083 120.579 120.500 -0.007 0.000 2.483 107 R HA 0.258 4.598 4.340 0.000 0.000 0.329 107 R C -0.524 175.774 176.300 -0.003 0.000 0.961 107 R CA 0.583 56.679 56.100 -0.007 0.000 1.041 107 R CB -0.202 30.092 30.300 -0.011 0.000 0.930 107 R HN 0.363 nan 8.270 nan 0.000 0.413 108 V N -0.444 119.469 119.914 -0.001 0.000 3.087 108 V HA 0.443 4.564 4.120 0.000 0.000 0.306 108 V C 0.190 176.286 176.094 0.003 0.000 1.187 108 V CA -1.448 60.853 62.300 0.003 0.000 0.999 108 V CB 1.679 33.505 31.823 0.005 0.000 1.049 108 V HN 0.452 nan 8.190 nan 0.000 0.431 109 V N 0.746 120.663 119.914 0.006 0.000 2.788 109 V HA 0.462 4.582 4.120 0.000 0.000 0.307 109 V C 0.274 176.372 176.094 0.007 0.000 1.069 109 V CA 0.427 62.731 62.300 0.006 0.000 1.173 109 V CB 0.187 32.016 31.823 0.009 0.000 0.925 109 V HN 1.322 nan 8.190 nan 0.000 0.492 110 E N 4.428 124.631 120.200 0.005 0.000 2.232 110 E HA 0.451 4.801 4.350 0.000 0.000 0.265 110 E C -0.028 176.576 176.600 0.007 0.000 1.001 110 E CA -1.197 55.205 56.400 0.004 0.000 0.870 110 E CB 1.357 31.057 29.700 -0.001 0.000 1.175 110 E HN 0.801 nan 8.360 nan 0.000 0.407 111 R N 1.675 122.179 120.500 0.008 0.000 2.522 111 R HA -0.015 4.325 4.340 0.000 0.000 0.284 111 R C -0.065 176.241 176.300 0.009 0.000 1.032 111 R CA -0.344 55.764 56.100 0.013 0.000 1.049 111 R CB 0.669 30.980 30.300 0.019 0.000 0.956 111 R HN 0.472 nan 8.270 nan 0.000 0.422 112 K N 5.243 125.653 120.400 0.016 0.000 2.336 112 K HA 0.013 4.333 4.320 0.000 0.000 0.290 112 K C -0.661 175.944 176.600 0.008 0.000 1.067 112 K CA 0.028 56.323 56.287 0.014 0.000 0.962 112 K CB 0.438 32.954 32.500 0.027 0.000 1.008 112 K HN 0.452 nan 8.250 nan 0.000 0.467 113 K N 4.034 124.415 120.400 -0.032 0.000 2.355 113 K HA -0.039 4.281 4.320 0.000 0.000 0.270 113 K C 0.406 176.956 176.600 -0.083 0.000 1.003 113 K CA -0.080 56.147 56.287 -0.100 0.000 0.957 113 K CB -0.094 32.290 32.500 -0.193 0.000 0.939 113 K HN 0.447 nan 8.250 nan 0.000 0.482 114 Y N -1.691 118.596 120.300 -0.021 0.000 2.357 114 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 114 Y C 1.410 177.283 175.900 -0.044 0.000 1.260 114 Y CA -0.130 57.949 58.100 -0.035 0.000 1.425 114 Y CB 0.273 38.718 38.460 -0.026 0.000 1.326 114 Y HN 0.837 nan 8.280 nan 0.000 0.580 115 G N 0.677 109.553 108.800 0.126 0.000 2.435 115 G HA2 -0.289 3.671 3.960 0.000 0.000 0.245 115 G HA3 -0.289 3.671 3.960 0.000 0.000 0.245 115 G C 0.619 175.469 174.900 -0.084 0.000 1.073 115 G CA 0.596 45.712 45.100 0.027 0.000 0.638 115 G HN 0.623 nan 8.290 nan 0.000 0.521 116 K N -0.621 119.713 120.400 -0.109 0.000 2.761 116 K HA 0.583 4.903 4.320 0.000 0.000 0.286 116 K C 1.018 177.515 176.600 -0.172 0.000 1.019 116 K CA -0.267 55.964 56.287 -0.094 0.000 1.070 116 K CB -0.010 32.456 32.500 -0.056 0.000 1.387 116 K HN 0.307 nan 8.250 nan 0.000 0.509 117 H N -0.085 118.987 119.070 0.004 0.000 3.091 117 H HA 0.260 4.816 4.556 0.000 0.000 0.249 117 H C -0.095 175.237 175.328 0.007 0.000 0.985 117 H CA 0.378 56.432 56.048 0.011 0.000 1.177 117 H CB 1.093 30.861 29.762 0.011 0.000 1.456 117 H HN 0.313 nan 8.280 nan 0.000 0.467 118 K N 0.043 120.510 120.400 0.112 0.000 3.307 118 K HA 0.386 4.706 4.320 0.000 0.000 0.188 118 K C 0.267 176.884 176.600 0.029 0.000 1.063 118 K CA 0.488 56.814 56.287 0.064 0.000 0.949 118 K CB 1.858 34.394 32.500 0.060 0.000 0.707 118 K HN 0.151 nan 8.250 nan 0.000 0.441 119 A N 0.602 123.428 122.820 0.010 0.000 4.159 119 A HA -0.327 3.993 4.320 0.000 0.000 0.263 119 A C 1.394 178.965 177.584 -0.021 0.000 0.889 119 A CA 2.204 54.233 52.037 -0.013 0.000 1.227 119 A CB -0.983 18.014 19.000 -0.005 0.000 1.051 119 A HN 0.511 nan 8.150 nan 0.000 0.820 120 R N -2.907 117.591 120.500 -0.004 0.000 3.578 120 R HA 0.147 4.487 4.340 0.000 0.000 0.131 120 R C 0.739 177.046 176.300 0.011 0.000 0.722 120 R CA -0.139 55.957 56.100 -0.006 0.000 1.328 120 R CB 0.038 30.334 30.300 -0.006 0.000 1.650 120 R HN 0.316 nan 8.270 nan 0.000 0.485 121 R N 2.947 123.465 120.500 0.029 0.000 2.483 121 R HA 0.150 4.490 4.340 0.000 0.000 0.329 121 R C -1.047 175.306 176.300 0.088 0.000 0.961 121 R CA 0.401 56.529 56.100 0.047 0.000 1.041 121 R CB 0.136 30.462 30.300 0.042 0.000 0.930 121 R HN 0.225 nan 8.270 nan 0.000 0.413 122 A N 7.713 130.580 122.820 0.078 0.000 2.304 122 A HA 0.555 4.875 4.320 0.000 0.000 0.301 122 A C -2.035 175.647 177.584 0.164 0.000 1.132 122 A CA -1.535 50.568 52.037 0.111 0.000 0.819 122 A CB 0.400 19.439 19.000 0.066 0.000 1.094 122 A HN 0.648 nan 8.150 nan 0.000 0.492 123 P HA -0.013 nan 4.420 nan 0.000 0.269 123 P C -0.598 176.783 177.300 0.135 0.000 1.217 123 P CA -0.040 63.200 63.100 0.235 0.000 0.783 123 P CB 0.314 32.187 31.700 0.287 0.000 0.898 124 Q N 0.862 120.714 119.800 0.087 0.000 2.264 124 Q HA -0.073 4.267 4.340 0.000 0.000 0.296 124 Q C -0.080 175.984 176.000 0.106 0.000 1.103 124 Q CA 0.519 56.371 55.803 0.082 0.000 0.967 124 Q CB -0.295 28.467 28.738 0.040 0.000 1.090 124 Q HN 0.433 nan 8.270 nan 0.000 0.379 125 Y N 2.770 123.082 120.300 0.020 0.000 2.578 125 Y HA 0.012 4.562 4.550 0.000 0.000 0.339 125 Y C 0.081 175.988 175.900 0.013 0.000 1.231 125 Y CA 0.763 58.873 58.100 0.017 0.000 1.461 125 Y CB 0.595 39.062 38.460 0.012 0.000 1.323 125 Y HN 0.661 nan 8.280 nan 0.000 0.590 126 S N 4.381 119.602 115.700 -0.798 0.000 2.615 126 S HA 0.410 4.880 4.470 0.000 0.000 0.269 126 S C -0.611 173.611 174.600 -0.629 0.000 1.161 126 S CA -0.616 57.269 58.200 -0.526 0.000 0.817 126 S CB 2.140 65.202 63.200 -0.230 0.000 1.131 126 S HN 0.795 nan 8.310 nan 0.000 0.467 127 K N -0.222 119.987 120.400 -0.318 0.000 2.645 127 K HA 0.202 4.522 4.320 0.000 0.000 0.203 127 K C -0.043 176.494 176.600 -0.105 0.000 1.653 127 K CA -0.244 55.920 56.287 -0.205 0.000 1.138 127 K CB 0.147 32.566 32.500 -0.134 0.000 1.515 127 K HN 0.559 nan 8.250 nan 0.000 0.592 128 R N 0.000 120.448 120.500 -0.086 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 128 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535