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 3ogy_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 0.000 176.332 176.600 -0.447 0.000 1.382 2 E CA 0.000 56.282 56.400 -0.198 0.000 0.976 2 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 3 Q N 0.520 120.150 119.800 -0.284 0.000 2.230 3 Q HA 0.472 4.812 4.340 0.000 0.000 0.253 3 Q C -1.452 174.485 176.000 -0.105 0.000 0.919 3 Q CA -0.597 55.041 55.803 -0.276 0.000 0.908 3 Q CB 1.479 30.105 28.738 -0.186 0.000 1.245 3 Q HN 0.202 nan 8.270 nan 0.000 0.437 4 Y N 1.342 121.606 120.300 -0.060 0.000 2.338 4 Y HA 0.273 4.823 4.550 0.000 0.000 0.328 4 Y C -0.959 175.145 175.900 0.341 0.000 0.965 4 Y CA -1.597 56.429 58.100 -0.123 0.000 1.208 4 Y CB 0.417 38.632 38.460 -0.409 0.000 1.132 4 Y HN 0.605 nan 8.280 nan 0.000 0.469 5 Y N 1.776 122.404 120.300 0.546 0.000 2.352 5 Y HA 0.795 5.345 4.550 0.000 0.000 0.326 5 Y C 0.192 176.223 175.900 0.218 0.000 1.166 5 Y CA -0.636 57.703 58.100 0.398 0.000 1.182 5 Y CB 1.461 40.185 38.460 0.440 0.000 1.216 5 Y HN 0.719 nan 8.280 nan 0.000 0.474 6 G N 2.159 110.521 108.800 -0.730 0.000 2.638 6 G HA2 0.357 4.317 3.960 0.000 0.000 0.302 6 G HA3 0.357 4.317 3.960 0.000 0.000 0.302 6 G C -1.455 172.890 174.900 -0.924 0.000 1.365 6 G CA -0.856 43.855 45.100 -0.648 0.000 0.987 6 G HN 0.546 nan 8.290 nan 0.000 0.495 7 T N 1.671 115.892 114.554 -0.555 0.000 3.162 7 T HA 0.468 4.818 4.350 0.000 0.000 0.316 7 T C 0.837 175.427 174.700 -0.182 0.000 1.182 7 T CA -0.013 61.888 62.100 -0.331 0.000 1.015 7 T CB 0.537 69.316 68.868 -0.148 0.000 1.089 7 T HN 0.713 nan 8.240 nan 0.000 0.646 8 G N 2.548 111.249 108.800 -0.165 0.000 2.353 8 G HA2 0.596 4.556 3.960 0.000 0.000 0.284 8 G HA3 0.596 4.556 3.960 0.000 0.000 0.284 8 G C -0.363 174.511 174.900 -0.044 0.000 1.172 8 G CA -0.595 44.448 45.100 -0.095 0.000 0.854 8 G HN 0.617 nan 8.290 nan 0.000 0.485 9 R N 1.634 122.117 120.500 -0.029 0.000 2.736 9 R HA 0.465 4.805 4.340 0.000 0.000 0.250 9 R C -1.646 174.651 176.300 -0.005 0.000 1.098 9 R CA -0.803 55.292 56.100 -0.009 0.000 0.978 9 R CB 1.442 31.740 30.300 -0.003 0.000 1.263 9 R HN 0.600 nan 8.270 nan 0.000 0.460 10 R N 3.491 123.992 120.500 0.001 0.000 2.937 10 R HA 0.079 4.419 4.340 0.000 0.000 0.273 10 R C -1.378 174.924 176.300 0.004 0.000 1.176 10 R CA -0.462 55.639 56.100 0.002 0.000 1.132 10 R CB 1.278 31.577 30.300 -0.001 0.000 1.270 10 R HN 0.862 nan 8.270 nan 0.000 0.425 11 K N 3.073 123.476 120.400 0.005 0.000 3.244 11 K HA -0.197 4.123 4.320 0.000 0.000 0.270 11 K C -0.508 176.097 176.600 0.008 0.000 1.016 11 K CA 1.542 57.832 56.287 0.005 0.000 0.754 11 K CB -0.509 31.992 32.500 0.002 0.000 1.326 11 K HN 0.838 nan 8.250 nan 0.000 0.465 12 E N -3.808 116.398 120.200 0.010 0.000 3.070 12 E HA -0.234 4.116 4.350 0.000 0.000 0.285 12 E C -0.421 176.190 176.600 0.018 0.000 0.972 12 E CA 1.444 57.852 56.400 0.013 0.000 0.915 12 E CB -1.681 28.026 29.700 0.012 0.000 1.466 12 E HN 0.636 nan 8.360 nan 0.000 0.432 13 A N -0.132 122.700 122.820 0.019 0.000 2.356 13 A HA 0.753 5.073 4.320 0.000 0.000 0.323 13 A C -0.267 177.331 177.584 0.024 0.000 1.119 13 A CA -0.360 51.693 52.037 0.027 0.000 0.790 13 A CB 2.079 21.096 19.000 0.030 0.000 1.273 13 A HN 0.054 nan 8.150 nan 0.000 0.452 14 V N 0.927 120.858 119.914 0.029 0.000 2.567 14 V HA 0.627 4.747 4.120 0.000 0.000 0.298 14 V C -0.077 176.028 176.094 0.018 0.000 1.047 14 V CA -0.213 62.100 62.300 0.022 0.000 0.880 14 V CB 1.395 33.233 31.823 0.025 0.000 1.009 14 V HN 1.366 nan 8.190 nan 0.000 0.429 15 A N 5.208 128.029 122.820 0.001 0.000 2.303 15 A HA 0.816 5.136 4.320 0.000 0.000 0.320 15 A C -0.169 177.381 177.584 -0.055 0.000 1.192 15 A CA -0.695 51.330 52.037 -0.021 0.000 0.821 15 A CB 0.874 19.868 19.000 -0.011 0.000 1.188 15 A HN 0.797 nan 8.150 nan 0.000 0.492 16 R N 2.127 122.580 120.500 -0.078 0.000 2.233 16 R HA 0.458 4.798 4.340 0.000 0.000 0.334 16 R C -0.974 175.119 176.300 -0.345 0.000 1.037 16 R CA -0.245 55.800 56.100 -0.091 0.000 0.920 16 R CB 1.222 31.475 30.300 -0.079 0.000 1.137 16 R HN 0.510 nan 8.270 nan 0.000 0.492 17 V N 4.520 124.242 119.914 -0.319 0.000 2.617 17 V HA 0.500 4.620 4.120 0.000 0.000 0.298 17 V C -0.119 175.816 176.094 -0.264 0.000 1.048 17 V CA -0.362 61.761 62.300 -0.297 0.000 0.964 17 V CB 1.205 32.919 31.823 -0.182 0.000 1.004 17 V HN 0.528 nan 8.190 nan 0.000 0.466 18 F N 3.233 123.291 119.950 0.180 0.000 2.603 18 F HA 0.702 5.229 4.527 0.000 0.000 0.317 18 F C -0.377 175.488 175.800 0.109 0.000 1.066 18 F CA -1.008 57.110 58.000 0.197 0.000 0.941 18 F CB 2.166 41.302 39.000 0.226 0.000 1.291 18 F HN 0.143 nan 8.300 nan 0.000 0.472 19 L N 2.912 124.300 121.223 0.276 0.000 2.518 19 L HA 0.466 4.806 4.340 0.000 0.000 0.262 19 L C -1.073 175.699 176.870 -0.163 0.000 0.982 19 L CA -0.616 54.313 54.840 0.149 0.000 0.873 19 L CB 1.718 43.961 42.059 0.308 0.000 1.198 19 L HN 0.495 nan 8.230 nan 0.000 0.427 20 R N 3.350 123.770 120.500 -0.133 0.000 2.255 20 R HA 0.466 4.806 4.340 0.000 0.000 0.326 20 R C -2.463 173.673 176.300 -0.274 0.000 0.986 20 R CA -1.915 54.015 56.100 -0.283 0.000 0.847 20 R CB 0.851 31.033 30.300 -0.196 0.000 1.111 20 R HN 0.141 nan 8.270 nan 0.000 0.452 21 P HA 0.148 nan 4.420 nan 0.000 0.266 21 P C 0.108 177.255 177.300 -0.255 0.000 1.193 21 P CA 0.457 63.296 63.100 -0.434 0.000 0.770 21 P CB 0.894 32.361 31.700 -0.388 0.000 0.836 22 G N 1.724 110.394 108.800 -0.217 0.000 2.553 22 G HA2 -0.083 3.877 3.960 0.000 0.000 0.106 22 G HA3 -0.083 3.877 3.960 0.000 0.000 0.106 22 G C 0.280 175.130 174.900 -0.083 0.000 1.126 22 G CA -0.166 44.858 45.100 -0.127 0.000 1.075 22 G HN 0.459 nan 8.290 nan 0.000 0.472 23 N N 0.089 118.760 118.700 -0.048 0.000 2.058 23 N HA 0.320 5.060 4.740 0.000 0.000 0.180 23 N C 1.561 177.069 175.510 -0.003 0.000 1.097 23 N CA 1.578 54.616 53.050 -0.020 0.000 0.921 23 N CB -0.069 38.414 38.487 -0.007 0.000 1.033 23 N HN 1.107 nan 8.380 nan 0.000 0.437 24 G N -0.975 107.835 108.800 0.015 0.000 3.894 24 G HA2 -0.008 3.952 3.960 0.000 0.000 0.179 24 G HA3 -0.008 3.952 3.960 0.000 0.000 0.179 24 G C -0.619 174.304 174.900 0.038 0.000 1.083 24 G CA -0.412 44.709 45.100 0.034 0.000 0.841 24 G HN 0.362 nan 8.290 nan 0.000 0.598 25 K N 0.641 121.065 120.400 0.039 0.000 2.397 25 K HA 0.465 4.785 4.320 0.000 0.000 0.265 25 K C -0.817 175.812 176.600 0.048 0.000 0.982 25 K CA 0.018 56.337 56.287 0.054 0.000 0.931 25 K CB 1.422 33.954 32.500 0.054 0.000 0.943 25 K HN -0.031 nan 8.250 nan 0.000 0.501 26 V N 1.495 121.446 119.914 0.062 0.000 2.733 26 V HA 0.262 4.382 4.120 0.000 0.000 0.306 26 V C -0.815 175.331 176.094 0.087 0.000 1.084 26 V CA -0.845 61.463 62.300 0.014 0.000 0.905 26 V CB 2.252 33.956 31.823 -0.199 0.000 1.010 26 V HN 0.986 nan 8.190 nan 0.000 0.424 27 T N 3.562 118.142 114.554 0.043 0.000 2.885 27 T HA 0.756 5.106 4.350 0.000 0.000 0.285 27 T C -0.853 173.741 174.700 -0.177 0.000 1.019 27 T CA -0.534 61.563 62.100 -0.005 0.000 1.010 27 T CB 1.974 70.895 68.868 0.089 0.000 1.022 27 T HN 0.394 nan 8.240 nan 0.000 0.466 28 V N 3.601 123.373 119.914 -0.236 0.000 2.524 28 V HA 0.378 4.498 4.120 0.000 0.000 0.297 28 V C -0.277 175.488 176.094 -0.548 0.000 1.035 28 V CA -1.076 60.990 62.300 -0.390 0.000 0.867 28 V CB 1.438 33.055 31.823 -0.342 0.000 1.004 28 V HN 0.974 nan 8.190 nan 0.000 0.426 29 N N 3.725 122.144 118.700 -0.469 0.000 2.714 29 N HA -0.187 4.553 4.740 0.000 0.000 0.253 29 N C 1.073 176.431 175.510 -0.253 0.000 1.024 29 N CA 1.765 54.598 53.050 -0.362 0.000 0.726 29 N CB -0.865 37.350 38.487 -0.454 0.000 0.908 29 N HN 1.643 nan 8.380 nan 0.000 0.542 30 G N -0.834 107.878 108.800 -0.147 0.000 2.249 30 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 30 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 30 G C -0.193 174.671 174.900 -0.060 0.000 1.036 30 G CA 0.818 45.903 45.100 -0.026 0.000 0.824 30 G HN 0.767 nan 8.290 nan 0.000 0.504 31 Q N -0.523 119.207 119.800 -0.117 0.000 2.353 31 Q HA 0.316 4.656 4.340 0.000 0.000 0.275 31 Q C -0.834 175.130 176.000 -0.061 0.000 1.029 31 Q CA -0.931 54.824 55.803 -0.081 0.000 0.848 31 Q CB 1.356 30.035 28.738 -0.097 0.000 1.390 31 Q HN 0.232 nan 8.270 nan 0.000 0.401 32 D N 1.649 122.049 120.400 0.000 0.000 2.515 32 D HA -0.118 4.522 4.640 0.000 0.000 0.232 32 D C 0.537 176.871 176.300 0.057 0.000 1.157 32 D CA 0.513 54.541 54.000 0.045 0.000 0.871 32 D CB 0.550 41.379 40.800 0.048 0.000 1.200 32 D HN 0.516 nan 8.370 nan 0.000 0.466 33 F N 4.091 124.017 119.950 -0.040 0.000 2.102 33 F HA -0.160 4.367 4.527 0.000 0.000 0.298 33 F C 1.773 177.580 175.800 0.011 0.000 1.105 33 F CA 1.429 59.404 58.000 -0.042 0.000 1.239 33 F CB -0.284 38.731 39.000 0.025 0.000 0.991 33 F HN 0.395 nan 8.300 nan 0.000 0.474 34 N N -0.152 118.522 118.700 -0.043 0.000 2.515 34 N HA -0.086 4.654 4.740 0.000 0.000 0.185 34 N C 1.608 177.066 175.510 -0.087 0.000 1.109 34 N CA 0.808 53.789 53.050 -0.115 0.000 0.903 34 N CB -0.132 38.369 38.487 0.023 0.000 0.969 34 N HN 0.552 nan 8.380 nan 0.000 0.450 35 E N -0.992 119.172 120.200 -0.061 0.000 2.290 35 E HA -0.071 4.279 4.350 0.000 0.000 0.197 35 E C 1.156 177.737 176.600 -0.033 0.000 0.948 35 E CA 0.073 56.455 56.400 -0.030 0.000 0.895 35 E CB 0.035 29.736 29.700 0.001 0.000 0.865 35 E HN 0.352 nan 8.360 nan 0.000 0.486 36 Y N 0.313 120.460 120.300 -0.255 0.000 2.220 36 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 36 Y C 0.602 176.336 175.900 -0.278 0.000 1.129 36 Y CA 1.256 59.149 58.100 -0.345 0.000 1.161 36 Y CB 0.039 38.149 38.460 -0.583 0.000 0.997 36 Y HN -0.065 nan 8.280 nan 0.000 0.522 37 F N 1.782 121.561 119.950 -0.286 0.000 2.899 37 F HA 0.238 4.765 4.527 0.000 0.000 0.308 37 F C 0.455 176.092 175.800 -0.271 0.000 1.221 37 F CA -0.470 57.305 58.000 -0.376 0.000 1.265 37 F CB -0.191 38.534 39.000 -0.458 0.000 1.253 37 F HN -0.022 nan 8.300 nan 0.000 0.534 38 Q N 1.164 120.932 119.800 -0.052 0.000 2.390 38 Q HA 0.431 4.771 4.340 0.000 0.000 0.249 38 Q C 0.753 176.727 176.000 -0.042 0.000 0.996 38 Q CA 0.318 56.093 55.803 -0.047 0.000 0.899 38 Q CB 1.161 29.874 28.738 -0.041 0.000 1.216 38 Q HN 0.778 nan 8.270 nan 0.000 0.465 39 G N 3.586 112.362 108.800 -0.039 0.000 2.229 39 G HA2 -0.179 3.781 3.960 0.000 0.000 0.189 39 G HA3 -0.179 3.781 3.960 0.000 0.000 0.189 39 G C -0.136 174.735 174.900 -0.048 0.000 1.000 39 G CA -0.394 44.683 45.100 -0.038 0.000 0.663 39 G HN 0.555 nan 8.290 nan 0.000 0.493 40 L N 2.403 123.589 121.223 -0.062 0.000 2.270 40 L HA 0.378 4.718 4.340 0.000 0.000 0.286 40 L C 1.663 178.486 176.870 -0.079 0.000 1.059 40 L CA -0.845 53.942 54.840 -0.087 0.000 0.839 40 L CB 1.579 43.550 42.059 -0.145 0.000 1.221 40 L HN -0.047 nan 8.230 nan 0.000 0.431 41 V N 2.213 122.092 119.914 -0.057 0.000 3.444 41 V HA -0.100 4.020 4.120 0.000 0.000 0.271 41 V C 2.082 178.151 176.094 -0.042 0.000 1.188 41 V CA 1.075 63.351 62.300 -0.039 0.000 1.168 41 V CB -0.933 30.875 31.823 -0.025 0.000 0.810 41 V HN 0.776 nan 8.190 nan 0.000 0.500 42 R N 0.193 120.649 120.500 -0.074 0.000 2.237 42 R HA 0.180 4.520 4.340 0.000 0.000 0.195 42 R C 2.285 178.527 176.300 -0.098 0.000 0.956 42 R CA 0.882 56.934 56.100 -0.079 0.000 1.029 42 R CB -0.129 30.109 30.300 -0.103 0.000 0.972 42 R HN 0.430 nan 8.270 nan 0.000 0.493 43 A N 1.014 123.747 122.820 -0.145 0.000 1.859 43 A HA -0.209 4.111 4.320 0.000 0.000 0.218 43 A C 1.991 179.611 177.584 0.060 0.000 1.209 43 A CA 2.213 54.150 52.037 -0.167 0.000 0.639 43 A CB -1.162 17.720 19.000 -0.198 0.000 0.835 43 A HN 0.294 nan 8.150 nan 0.000 0.450 44 V N -2.749 117.216 119.914 0.086 0.000 3.330 44 V HA 0.147 4.267 4.120 0.000 0.000 0.273 44 V C 2.077 178.246 176.094 0.126 0.000 1.179 44 V CA 1.572 63.980 62.300 0.180 0.000 1.174 44 V CB -1.528 30.372 31.823 0.127 0.000 0.794 44 V HN 0.606 nan 8.190 nan 0.000 0.527 45 A N 0.283 123.148 122.820 0.075 0.000 2.021 45 A HA 0.410 4.730 4.320 0.000 0.000 0.216 45 A C 2.428 180.033 177.584 0.035 0.000 1.163 45 A CA 1.279 53.347 52.037 0.050 0.000 0.676 45 A CB -0.558 18.457 19.000 0.026 0.000 0.818 45 A HN 0.870 nan 8.150 nan 0.000 0.453 46 A N -0.100 122.752 122.820 0.053 0.000 1.908 46 A HA -0.022 4.298 4.320 0.000 0.000 0.218 46 A C 1.384 178.932 177.584 -0.060 0.000 1.181 46 A CA 1.312 53.355 52.037 0.011 0.000 0.627 46 A CB -0.513 18.546 19.000 0.098 0.000 0.818 46 A HN 0.387 nan 8.150 nan 0.000 0.445 47 L N 0.380 121.595 121.223 -0.014 0.000 2.801 47 L HA 0.103 4.443 4.340 0.000 0.000 0.250 47 L C 1.565 178.394 176.870 -0.068 0.000 1.222 47 L CA 0.796 55.590 54.840 -0.078 0.000 1.054 47 L CB -0.730 41.300 42.059 -0.048 0.000 1.330 47 L HN 0.382 nan 8.230 nan 0.000 0.426 48 E N 0.662 120.800 120.200 -0.103 0.000 2.170 48 E HA -0.015 4.335 4.350 0.000 0.000 0.191 48 E C -0.621 175.917 176.600 -0.103 0.000 0.981 48 E CA 0.550 56.926 56.400 -0.041 0.000 0.830 48 E CB -0.473 29.263 29.700 0.060 0.000 0.775 48 E HN 0.274 nan 8.360 nan 0.000 0.470 49 P HA -0.085 nan 4.420 nan 0.000 0.222 49 P C 1.244 178.484 177.300 -0.099 0.000 1.153 49 P CA 0.776 63.628 63.100 -0.413 0.000 0.798 49 P CB 0.124 31.349 31.700 -0.792 0.000 0.796 50 L N -0.800 120.352 121.223 -0.117 0.000 2.551 50 L HA 0.023 4.363 4.340 0.000 0.000 0.228 50 L C 2.012 178.898 176.870 0.027 0.000 1.153 50 L CA 0.773 55.581 54.840 -0.055 0.000 0.851 50 L CB -0.218 41.794 42.059 -0.080 0.000 0.959 50 L HN -0.088 nan 8.230 nan 0.000 0.451 51 R N -0.834 119.694 120.500 0.047 0.000 2.432 51 R HA 0.257 4.597 4.340 0.000 0.000 0.260 51 R C 0.654 177.018 176.300 0.105 0.000 0.935 51 R CA 0.240 56.386 56.100 0.077 0.000 1.080 51 R CB 0.665 31.007 30.300 0.071 0.000 1.155 51 R HN 0.085 nan 8.270 nan 0.000 0.531 52 A N 0.488 123.389 122.820 0.135 0.000 2.663 52 A HA 0.266 4.586 4.320 0.000 0.000 0.273 52 A C 0.653 178.335 177.584 0.164 0.000 0.932 52 A CA -0.367 51.760 52.037 0.150 0.000 1.055 52 A CB 0.281 19.408 19.000 0.212 0.000 1.206 52 A HN 0.117 nan 8.150 nan 0.000 0.485 53 V N -5.250 114.781 119.914 0.194 0.000 3.157 53 V HA 0.256 4.376 4.120 0.000 0.000 0.253 53 V C 0.407 176.752 176.094 0.418 0.000 1.637 53 V CA 0.742 63.273 62.300 0.386 0.000 1.058 53 V CB 0.064 32.152 31.823 0.441 0.000 0.917 53 V HN 0.253 nan 8.190 nan 0.000 0.417 54 D N 0.894 121.376 120.400 0.137 0.000 2.704 54 D HA -0.144 4.496 4.640 0.000 0.000 0.186 54 D C 0.795 177.187 176.300 0.152 0.000 0.957 54 D CA 1.474 55.554 54.000 0.133 0.000 1.011 54 D CB -1.637 39.247 40.800 0.141 0.000 1.064 54 D HN 1.093 nan 8.370 nan 0.000 0.453 55 A N 0.509 123.434 122.820 0.174 0.000 3.113 55 A HA 0.579 4.899 4.320 0.000 0.000 0.307 55 A C 1.291 179.027 177.584 0.255 0.000 1.025 55 A CA -0.350 51.832 52.037 0.241 0.000 1.012 55 A CB -0.022 19.186 19.000 0.347 0.000 1.085 55 A HN 0.208 nan 8.150 nan 0.000 0.519 56 L N -0.302 121.014 121.223 0.156 0.000 2.127 56 L HA 0.169 4.509 4.340 0.000 0.000 0.203 56 L C 1.956 178.905 176.870 0.132 0.000 1.080 56 L CA 1.644 56.557 54.840 0.122 0.000 0.768 56 L CB 0.089 42.190 42.059 0.071 0.000 0.924 56 L HN 0.503 nan 8.230 nan 0.000 0.444 57 G N -0.981 107.880 108.800 0.102 0.000 3.181 57 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 57 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 57 G C 1.266 176.181 174.900 0.025 0.000 1.182 57 G CA -0.248 44.888 45.100 0.060 0.000 0.791 57 G HN 0.308 nan 8.290 nan 0.000 0.537 58 R N -0.938 119.595 120.500 0.056 0.000 2.308 58 R HA 0.253 4.593 4.340 0.000 0.000 0.202 58 R C -0.631 175.389 176.300 -0.468 0.000 0.898 58 R CA 0.066 56.066 56.100 -0.167 0.000 1.046 58 R CB 0.489 30.706 30.300 -0.137 0.000 1.026 58 R HN 0.284 nan 8.270 nan 0.000 0.512 59 F N 1.029 120.967 119.950 -0.020 0.000 2.553 59 F HA 0.245 4.772 4.527 0.000 0.000 0.335 59 F C -0.522 175.254 175.800 -0.040 0.000 1.148 59 F CA -1.360 56.619 58.000 -0.036 0.000 0.963 59 F CB 1.472 40.460 39.000 -0.020 0.000 1.217 59 F HN -0.257 nan 8.300 nan 0.000 0.441 60 D N 3.450 123.888 120.400 0.064 0.000 2.359 60 D HA 0.309 4.949 4.640 0.000 0.000 0.250 60 D C 0.047 176.402 176.300 0.092 0.000 1.264 60 D CA 0.236 54.266 54.000 0.051 0.000 0.911 60 D CB 1.304 42.107 40.800 0.005 0.000 1.056 60 D HN 0.521 nan 8.370 nan 0.000 0.499 61 A N 3.546 126.412 122.820 0.077 0.000 2.362 61 A HA 0.216 4.536 4.320 0.000 0.000 0.276 61 A C -0.790 176.873 177.584 0.132 0.000 1.153 61 A CA -0.425 51.658 52.037 0.077 0.000 0.813 61 A CB 0.201 19.174 19.000 -0.044 0.000 1.081 61 A HN 0.548 nan 8.150 nan 0.000 0.507 62 Y N 3.641 123.996 120.300 0.091 0.000 2.388 62 Y HA 0.590 5.140 4.550 0.000 0.000 0.328 62 Y C -1.094 174.859 175.900 0.089 0.000 0.963 62 Y CA -0.950 57.218 58.100 0.114 0.000 1.240 62 Y CB 0.658 39.229 38.460 0.185 0.000 1.118 62 Y HN 0.535 nan 8.280 nan 0.000 0.484 63 I N 4.497 124.807 120.570 -0.434 0.000 2.493 63 I HA 0.418 4.588 4.170 0.000 0.000 0.298 63 I C -0.145 175.664 176.117 -0.514 0.000 0.998 63 I CA -0.399 60.670 61.300 -0.385 0.000 1.137 63 I CB 2.265 40.148 38.000 -0.194 0.000 1.310 63 I HN 0.500 nan 8.210 nan 0.000 0.445 64 T N 4.944 119.288 114.554 -0.349 0.000 3.241 64 T HA 0.292 4.642 4.350 0.000 0.000 0.387 64 T C -0.568 174.057 174.700 -0.125 0.000 1.451 64 T CA -0.282 61.672 62.100 -0.242 0.000 1.363 64 T CB 0.575 69.365 68.868 -0.129 0.000 1.074 64 T HN 0.366 nan 8.240 nan 0.000 0.598 65 V N 3.495 123.353 119.914 -0.094 0.000 2.546 65 V HA 0.655 4.775 4.120 0.000 0.000 0.284 65 V C -0.107 175.994 176.094 0.012 0.000 1.050 65 V CA -0.423 61.874 62.300 -0.004 0.000 0.981 65 V CB 1.075 32.950 31.823 0.086 0.000 0.990 65 V HN 0.716 nan 8.190 nan 0.000 0.474 66 R N 4.411 124.928 120.500 0.028 0.000 2.518 66 R HA 0.606 4.946 4.340 0.000 0.000 0.296 66 R C -0.427 175.899 176.300 0.044 0.000 1.080 66 R CA 0.344 56.464 56.100 0.033 0.000 0.922 66 R CB 1.343 31.653 30.300 0.017 0.000 1.184 66 R HN 1.398 nan 8.270 nan 0.000 0.445 67 G N 1.427 110.261 108.800 0.057 0.000 2.617 67 G HA2 0.325 4.285 3.960 0.000 0.000 0.686 67 G HA3 0.325 4.285 3.960 0.000 0.000 0.686 67 G C 0.117 175.048 174.900 0.052 0.000 1.214 67 G CA -0.421 44.708 45.100 0.048 0.000 0.796 67 G HN 1.245 nan 8.290 nan 0.000 0.654 68 G N -0.328 108.497 108.800 0.041 0.000 2.846 68 G HA2 0.586 4.546 3.960 0.000 0.000 0.225 68 G HA3 0.586 4.546 3.960 0.000 0.000 0.225 68 G C 1.007 175.927 174.900 0.033 0.000 1.285 68 G CA 1.121 46.241 45.100 0.033 0.000 1.055 68 G HN 2.868 nan 8.290 nan 0.000 0.579 69 G N -1.181 107.638 108.800 0.031 0.000 2.672 69 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 69 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 69 G C 0.248 175.162 174.900 0.024 0.000 1.375 69 G CA 0.638 45.751 45.100 0.022 0.000 0.890 69 G HN 0.955 nan 8.290 nan 0.000 0.476 70 K N -0.033 120.372 120.400 0.007 0.000 2.362 70 K HA -0.101 4.219 4.320 0.000 0.000 0.202 70 K C 2.127 178.656 176.600 -0.118 0.000 1.045 70 K CA 2.321 58.602 56.287 -0.012 0.000 0.936 70 K CB 0.021 32.484 32.500 -0.061 0.000 0.747 70 K HN 0.359 nan 8.250 nan 0.000 0.467 71 S N -1.982 113.653 115.700 -0.108 0.000 2.545 71 S HA 0.134 4.604 4.470 0.000 0.000 0.232 71 S C 1.920 176.460 174.600 -0.100 0.000 1.070 71 S CA 0.403 58.511 58.200 -0.153 0.000 0.923 71 S CB -0.230 62.900 63.200 -0.117 0.000 0.806 71 S HN 0.433 nan 8.310 nan 0.000 0.506 72 G N 1.231 110.003 108.800 -0.047 0.000 2.442 72 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 72 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 72 G C 1.405 176.301 174.900 -0.006 0.000 1.141 72 G CA 0.806 45.894 45.100 -0.021 0.000 0.763 72 G HN 0.590 nan 8.290 nan 0.000 0.554 73 Q N -0.241 119.571 119.800 0.020 0.000 2.096 73 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 73 Q C 2.590 178.616 176.000 0.044 0.000 0.982 73 Q CA 1.022 56.871 55.803 0.077 0.000 0.850 73 Q CB -0.220 28.638 28.738 0.201 0.000 0.901 73 Q HN 0.520 nan 8.270 nan 0.000 0.422 74 I N 1.038 121.561 120.570 -0.078 0.000 2.361 74 I HA -0.268 3.902 4.170 0.000 0.000 0.251 74 I C 1.650 177.728 176.117 -0.065 0.000 1.133 74 I CA 1.026 62.237 61.300 -0.148 0.000 1.413 74 I CB -0.286 37.492 38.000 -0.369 0.000 1.073 74 I HN 0.235 nan 8.210 nan 0.000 0.424 75 D N 0.955 121.324 120.400 -0.051 0.000 2.149 75 D HA -0.089 4.551 4.640 0.000 0.000 0.201 75 D C 2.263 178.552 176.300 -0.020 0.000 0.972 75 D CA 1.378 55.361 54.000 -0.029 0.000 0.835 75 D CB 0.183 40.970 40.800 -0.022 0.000 0.966 75 D HN 0.330 nan 8.370 nan 0.000 0.476 76 A N 1.302 124.116 122.820 -0.010 0.000 1.898 76 A HA -0.118 4.202 4.320 0.000 0.000 0.216 76 A C 2.289 179.857 177.584 -0.027 0.000 1.181 76 A CA 0.680 52.709 52.037 -0.013 0.000 0.620 76 A CB -0.666 18.335 19.000 0.002 0.000 0.819 76 A HN 0.142 nan 8.150 nan 0.000 0.442 77 I N -0.502 120.065 120.570 -0.004 0.000 2.264 77 I HA -0.266 3.904 4.170 0.000 0.000 0.248 77 I C 2.496 178.574 176.117 -0.065 0.000 1.111 77 I CA 1.816 63.110 61.300 -0.011 0.000 1.382 77 I CB -0.181 37.870 38.000 0.085 0.000 1.060 77 I HN 0.372 nan 8.210 nan 0.000 0.418 78 K N 0.783 121.142 120.400 -0.068 0.000 2.365 78 K HA -0.141 4.179 4.320 0.000 0.000 0.199 78 K C 2.058 178.568 176.600 -0.150 0.000 1.045 78 K CA 0.657 56.867 56.287 -0.128 0.000 0.962 78 K CB 0.197 32.636 32.500 -0.101 0.000 0.759 78 K HN 0.269 nan 8.250 nan 0.000 0.469 79 L N -0.129 121.036 121.223 -0.095 0.000 2.127 79 L HA 0.072 4.412 4.340 0.000 0.000 0.203 79 L C 1.827 178.627 176.870 -0.117 0.000 1.080 79 L CA 1.848 56.639 54.840 -0.082 0.000 0.768 79 L CB -0.860 41.169 42.059 -0.049 0.000 0.924 79 L HN 0.275 nan 8.230 nan 0.000 0.444 80 G N -0.362 108.357 108.800 -0.135 0.000 2.920 80 G HA2 -0.029 3.931 3.960 0.000 0.000 0.208 80 G HA3 -0.029 3.931 3.960 0.000 0.000 0.208 80 G C 1.370 176.162 174.900 -0.180 0.000 1.159 80 G CA -0.075 44.916 45.100 -0.182 0.000 0.784 80 G HN 0.288 nan 8.290 nan 0.000 0.535 81 I N 0.747 121.211 120.570 -0.176 0.000 3.228 81 I HA 0.156 4.326 4.170 0.000 0.000 0.279 81 I C 2.624 178.611 176.117 -0.216 0.000 1.221 81 I CA 0.828 62.010 61.300 -0.197 0.000 1.458 81 I CB -0.197 37.676 38.000 -0.211 0.000 1.105 81 I HN 0.221 nan 8.210 nan 0.000 0.445 82 A N 0.630 123.327 122.820 -0.205 0.000 1.973 82 A HA -0.029 4.291 4.320 0.000 0.000 0.210 82 A C 2.407 179.935 177.584 -0.093 0.000 1.200 82 A CA 0.307 52.243 52.037 -0.168 0.000 0.707 82 A CB -0.271 18.620 19.000 -0.181 0.000 0.862 82 A HN 0.252 nan 8.150 nan 0.000 0.461 83 R N -0.144 120.297 120.500 -0.098 0.000 2.193 83 R HA 0.091 4.431 4.340 0.000 0.000 0.213 83 R C 1.880 178.129 176.300 -0.084 0.000 1.055 83 R CA 1.165 57.216 56.100 -0.081 0.000 0.995 83 R CB -0.206 30.035 30.300 -0.099 0.000 0.893 83 R HN 0.391 nan 8.270 nan 0.000 0.459 84 A N 0.938 123.697 122.820 -0.102 0.000 1.975 84 A HA -0.014 4.306 4.320 0.000 0.000 0.215 84 A C 1.704 179.288 177.584 0.001 0.000 1.170 84 A CA 0.642 52.659 52.037 -0.034 0.000 0.656 84 A CB -0.039 18.932 19.000 -0.049 0.000 0.821 84 A HN 0.375 nan 8.150 nan 0.000 0.449 85 L N -2.902 118.250 121.223 -0.119 0.000 2.628 85 L HA 0.385 4.725 4.340 0.000 0.000 0.229 85 L C 1.337 178.128 176.870 -0.131 0.000 1.137 85 L CA 0.516 55.226 54.840 -0.216 0.000 0.909 85 L CB -0.298 41.516 42.059 -0.410 0.000 1.137 85 L HN -0.020 nan 8.230 nan 0.000 0.470 86 V N -0.910 118.976 119.914 -0.046 0.000 3.307 86 V HA -0.005 4.115 4.120 0.000 0.000 0.253 86 V C 2.340 178.422 176.094 -0.021 0.000 1.149 86 V CA 1.190 63.492 62.300 0.003 0.000 1.112 86 V CB 0.636 32.468 31.823 0.016 0.000 0.777 86 V HN 0.691 nan 8.190 nan 0.000 0.464 87 Q N -0.474 119.300 119.800 -0.043 0.000 1.965 87 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 87 Q C 1.691 177.558 176.000 -0.222 0.000 0.981 87 Q CA 2.235 57.957 55.803 -0.135 0.000 0.834 87 Q CB -0.232 28.409 28.738 -0.161 0.000 0.900 87 Q HN 0.760 nan 8.270 nan 0.000 0.426 88 Y N 0.447 120.633 120.300 -0.190 0.000 2.619 88 Y HA 0.103 4.653 4.550 0.000 0.000 0.308 88 Y C -0.272 175.507 175.900 -0.202 0.000 1.192 88 Y CA 0.147 58.080 58.100 -0.278 0.000 1.319 88 Y CB 0.319 38.385 38.460 -0.656 0.000 1.030 88 Y HN 0.033 nan 8.280 nan 0.000 0.517 89 N N -0.226 118.458 118.700 -0.027 0.000 2.572 89 N HA 0.116 4.856 4.740 0.000 0.000 0.287 89 N C -2.463 173.104 175.510 0.094 0.000 1.136 89 N CA -1.020 52.054 53.050 0.041 0.000 0.900 89 N CB 2.119 40.595 38.487 -0.017 0.000 1.484 89 N HN -0.120 nan 8.380 nan 0.000 0.526 90 P HA 0.045 nan 4.420 nan 0.000 0.226 90 P C 0.317 177.665 177.300 0.080 0.000 1.161 90 P CA 0.873 64.009 63.100 0.060 0.000 0.804 90 P CB 0.928 32.648 31.700 0.033 0.000 0.829 91 D N -1.117 119.351 120.400 0.115 0.000 2.323 91 D HA -0.054 4.586 4.640 0.000 0.000 0.209 91 D C 0.527 176.839 176.300 0.021 0.000 0.973 91 D CA 0.636 54.670 54.000 0.056 0.000 0.874 91 D CB -0.125 40.696 40.800 0.035 0.000 0.930 91 D HN 0.223 nan 8.370 nan 0.000 0.521 92 Y N 0.667 120.973 120.300 0.010 0.000 2.706 92 Y HA 0.043 4.593 4.550 0.000 0.000 0.362 92 Y C 1.776 177.683 175.900 0.012 0.000 1.107 92 Y CA 0.050 58.157 58.100 0.012 0.000 1.477 92 Y CB -0.046 38.417 38.460 0.005 0.000 1.326 92 Y HN -0.230 nan 8.280 nan 0.000 0.499 93 R N 0.709 121.259 120.500 0.084 0.000 2.300 93 R HA 0.264 4.604 4.340 0.000 0.000 0.199 93 R C 0.970 177.287 176.300 0.028 0.000 0.920 93 R CA 0.528 56.662 56.100 0.056 0.000 1.046 93 R CB -0.017 30.303 30.300 0.033 0.000 0.984 93 R HN 0.119 nan 8.270 nan 0.000 0.493 94 A N 1.247 124.064 122.820 -0.004 0.000 3.105 94 A HA 0.281 4.601 4.320 0.000 0.000 0.272 94 A C 0.057 177.635 177.584 -0.011 0.000 1.466 94 A CA -0.155 51.867 52.037 -0.026 0.000 1.101 94 A CB -0.343 18.621 19.000 -0.060 0.000 1.065 94 A HN 0.395 nan 8.150 nan 0.000 0.643 95 K N -2.620 117.806 120.400 0.042 0.000 2.504 95 K HA 0.153 4.473 4.320 0.000 0.000 0.189 95 K C 0.327 177.022 176.600 0.159 0.000 1.803 95 K CA -0.009 56.334 56.287 0.093 0.000 1.040 95 K CB -0.507 32.102 32.500 0.182 0.000 1.587 95 K HN 0.107 nan 8.250 nan 0.000 0.584 96 L N 0.467 121.769 121.223 0.132 0.000 2.554 96 L HA 0.432 4.772 4.340 0.000 0.000 0.225 96 L C 1.604 178.509 176.870 0.059 0.000 1.104 96 L CA 1.157 56.084 54.840 0.145 0.000 0.866 96 L CB 0.503 42.631 42.059 0.116 0.000 1.047 96 L HN 0.273 nan 8.230 nan 0.000 0.468 97 K N -0.700 119.708 120.400 0.015 0.000 2.418 97 K HA 0.306 4.626 4.320 0.000 0.000 0.208 97 K C -0.872 175.699 176.600 -0.048 0.000 1.261 97 K CA 0.359 56.638 56.287 -0.013 0.000 0.874 97 K CB -1.092 31.405 32.500 -0.005 0.000 1.451 97 K HN -0.076 nan 8.250 nan 0.000 0.466 98 P HA -0.150 nan 4.420 nan 0.000 0.212 98 P C 0.287 177.513 177.300 -0.123 0.000 1.178 98 P CA 0.860 63.918 63.100 -0.071 0.000 0.915 98 P CB 0.113 31.778 31.700 -0.059 0.000 0.788 99 L N 0.887 122.006 121.223 -0.174 0.000 2.583 99 L HA 0.240 4.580 4.340 0.000 0.000 0.239 99 L C 0.317 176.876 176.870 -0.518 0.000 1.347 99 L CA -0.094 54.536 54.840 -0.350 0.000 1.246 99 L CB -1.593 40.224 42.059 -0.404 0.000 1.496 99 L HN 0.045 nan 8.230 nan 0.000 0.413 100 G N 1.764 110.390 108.800 -0.289 0.000 2.904 100 G HA2 -0.267 3.693 3.960 0.000 0.000 0.316 100 G HA3 -0.267 3.693 3.960 0.000 0.000 0.316 100 G C 0.396 175.168 174.900 -0.212 0.000 0.294 100 G CA 0.321 45.307 45.100 -0.190 0.000 1.212 100 G HN 0.733 nan 8.290 nan 0.000 0.207 101 F N 1.199 121.144 119.950 -0.008 0.000 2.798 101 F HA 0.319 4.846 4.527 0.000 0.000 0.328 101 F C 0.982 176.773 175.800 -0.015 0.000 1.098 101 F CA -0.493 57.501 58.000 -0.011 0.000 1.172 101 F CB 0.806 39.801 39.000 -0.008 0.000 1.072 101 F HN 0.318 nan 8.300 nan 0.000 0.555 102 L N 1.675 122.988 121.223 0.150 0.000 2.384 102 L HA 0.538 4.878 4.340 0.000 0.000 0.261 102 L C -1.206 175.692 176.870 0.046 0.000 1.024 102 L CA 0.310 55.198 54.840 0.080 0.000 0.899 102 L CB 0.857 42.951 42.059 0.058 0.000 1.243 102 L HN -0.040 nan 8.230 nan 0.000 0.449 103 T N 1.500 116.078 114.554 0.040 0.000 3.003 103 T HA 0.116 4.466 4.350 0.000 0.000 0.354 103 T C 0.301 175.012 174.700 0.018 0.000 1.651 103 T CA -0.734 61.380 62.100 0.023 0.000 1.103 103 T CB 2.071 70.950 68.868 0.019 0.000 1.450 103 T HN 0.499 nan 8.240 nan 0.000 0.484 104 R N 1.027 121.533 120.500 0.010 0.000 2.339 104 R HA -0.015 4.325 4.340 0.000 0.000 0.199 104 R C -0.401 175.904 176.300 0.008 0.000 1.018 104 R CA 0.750 56.854 56.100 0.006 0.000 1.036 104 R CB -0.197 30.104 30.300 0.003 0.000 0.899 104 R HN 0.776 nan 8.270 nan 0.000 0.473 105 D N -1.055 119.352 120.400 0.011 0.000 3.620 105 D HA -0.183 4.457 4.640 0.000 0.000 0.237 105 D C 0.363 176.667 176.300 0.006 0.000 1.111 105 D CA 0.718 54.724 54.000 0.010 0.000 1.070 105 D CB -0.545 40.261 40.800 0.011 0.000 0.891 105 D HN 0.369 nan 8.370 nan 0.000 0.412 106 A N 3.906 126.729 122.820 0.005 0.000 2.272 106 A HA -0.140 4.180 4.320 0.000 0.000 0.213 106 A C 1.388 178.974 177.584 0.003 0.000 1.183 106 A CA 0.830 52.870 52.037 0.004 0.000 0.719 106 A CB -0.088 18.914 19.000 0.003 0.000 0.771 106 A HN 0.540 nan 8.150 nan 0.000 0.484 107 R N 0.566 121.068 120.500 0.003 0.000 3.072 107 R HA 0.168 4.508 4.340 0.000 0.000 0.220 107 R C -0.052 176.250 176.300 0.002 0.000 1.627 107 R CA 0.248 56.350 56.100 0.003 0.000 1.079 107 R CB -0.768 29.534 30.300 0.002 0.000 1.217 107 R HN 0.412 nan 8.270 nan 0.000 0.615 108 V N -1.413 118.503 119.914 0.003 0.000 2.834 108 V HA 0.428 4.548 4.120 0.000 0.000 0.313 108 V C 0.588 176.684 176.094 0.003 0.000 1.060 108 V CA -1.174 61.128 62.300 0.003 0.000 0.989 108 V CB 1.845 33.670 31.823 0.003 0.000 1.041 108 V HN 0.063 nan 8.190 nan 0.000 0.459 109 V N 3.794 123.709 119.914 0.003 0.000 2.529 109 V HA 0.158 4.278 4.120 0.000 0.000 0.292 109 V C 0.765 176.862 176.094 0.004 0.000 1.028 109 V CA 0.165 62.468 62.300 0.004 0.000 1.074 109 V CB 0.065 31.891 31.823 0.004 0.000 0.958 109 V HN 1.181 nan 8.190 nan 0.000 0.481 110 E N 6.048 126.251 120.200 0.005 0.000 2.345 110 E HA 0.357 4.707 4.350 0.000 0.000 0.259 110 E C 0.262 176.864 176.600 0.004 0.000 1.117 110 E CA -0.954 55.449 56.400 0.005 0.000 0.913 110 E CB 1.032 30.736 29.700 0.007 0.000 1.057 110 E HN 0.586 nan 8.360 nan 0.000 0.432 111 R N 1.446 121.946 120.500 -0.000 0.000 2.590 111 R HA 0.002 4.342 4.340 0.000 0.000 0.274 111 R C -0.159 176.144 176.300 0.005 0.000 1.061 111 R CA -0.394 55.703 56.100 -0.005 0.000 1.081 111 R CB 0.701 30.989 30.300 -0.020 0.000 0.984 111 R HN 0.484 nan 8.270 nan 0.000 0.448 112 K N 4.024 124.429 120.400 0.009 0.000 2.349 112 K HA 0.061 4.381 4.320 0.000 0.000 0.289 112 K C -1.018 175.602 176.600 0.034 0.000 1.064 112 K CA -0.154 56.150 56.287 0.029 0.000 0.947 112 K CB 0.650 33.172 32.500 0.035 0.000 1.007 112 K HN 0.360 nan 8.250 nan 0.000 0.478 113 K N 4.062 124.504 120.400 0.070 0.000 2.174 113 K HA 0.115 4.435 4.320 0.000 0.000 0.275 113 K C -0.492 176.272 176.600 0.273 0.000 1.015 113 K CA -0.335 56.036 56.287 0.141 0.000 0.933 113 K CB 0.289 32.892 32.500 0.170 0.000 1.025 113 K HN 0.442 nan 8.250 nan 0.000 0.463 114 Y N -0.551 119.753 120.300 0.008 0.000 2.544 114 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 114 Y C 1.114 177.014 175.900 -0.000 0.000 1.136 114 Y CA -0.366 57.740 58.100 0.011 0.000 1.417 114 Y CB 0.138 38.602 38.460 0.007 0.000 1.229 114 Y HN 0.752 nan 8.280 nan 0.000 0.532 115 G N 3.122 111.965 108.800 0.072 0.000 2.130 115 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 115 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 115 G C -0.291 174.577 174.900 -0.053 0.000 0.999 115 G CA -0.436 44.632 45.100 -0.053 0.000 0.686 115 G HN 0.543 nan 8.290 nan 0.000 0.515 116 K N 0.248 120.664 120.400 0.027 0.000 3.050 116 K HA 0.275 4.595 4.320 0.000 0.000 0.185 116 K C 0.970 177.628 176.600 0.098 0.000 1.147 116 K CA -0.774 55.520 56.287 0.012 0.000 0.916 116 K CB 0.315 32.843 32.500 0.046 0.000 1.119 116 K HN 0.194 nan 8.250 nan 0.000 0.605 117 H N 1.310 120.394 119.070 0.023 0.000 2.407 117 H HA -0.230 4.326 4.556 0.000 0.000 0.274 117 H C 0.121 175.461 175.328 0.021 0.000 1.148 117 H CA 1.706 57.766 56.048 0.020 0.000 1.099 117 H CB 0.173 29.944 29.762 0.014 0.000 1.359 117 H HN 0.308 nan 8.280 nan 0.000 0.463 118 K N -1.770 118.720 120.400 0.149 0.000 3.320 118 K HA 0.497 4.817 4.320 0.000 0.000 0.194 118 K C 0.482 177.119 176.600 0.061 0.000 1.085 118 K CA 0.461 56.799 56.287 0.086 0.000 0.901 118 K CB 1.292 33.835 32.500 0.072 0.000 0.765 118 K HN 0.260 nan 8.250 nan 0.000 0.480 119 A N 0.464 123.322 122.820 0.063 0.000 3.746 119 A HA -0.304 4.016 4.320 0.000 0.000 0.242 119 A C 1.447 179.056 177.584 0.041 0.000 0.736 119 A CA 1.928 53.994 52.037 0.048 0.000 1.370 119 A CB -0.879 18.141 19.000 0.034 0.000 1.130 119 A HN 0.490 nan 8.150 nan 0.000 0.696 120 R N -2.565 117.956 120.500 0.036 0.000 2.725 120 R HA 0.156 4.496 4.340 0.000 0.000 0.207 120 R C 0.836 177.145 176.300 0.015 0.000 0.924 120 R CA -0.037 56.077 56.100 0.023 0.000 1.098 120 R CB 0.269 30.581 30.300 0.020 0.000 1.602 120 R HN 0.308 nan 8.270 nan 0.000 0.615 121 R N 2.893 123.409 120.500 0.027 0.000 2.488 121 R HA 0.206 4.546 4.340 0.000 0.000 0.306 121 R C -0.668 175.619 176.300 -0.022 0.000 1.271 121 R CA 0.189 56.302 56.100 0.022 0.000 1.022 121 R CB -0.214 30.118 30.300 0.055 0.000 1.054 121 R HN 0.140 nan 8.270 nan 0.000 0.500 122 A N 6.954 129.737 122.820 -0.060 0.000 2.429 122 A HA 0.308 4.628 4.320 0.000 0.000 0.242 122 A C -1.702 175.737 177.584 -0.242 0.000 1.088 122 A CA -0.930 51.018 52.037 -0.147 0.000 0.784 122 A CB -0.177 18.760 19.000 -0.104 0.000 1.038 122 A HN 0.607 nan 8.150 nan 0.000 0.501 123 P HA 0.037 nan 4.420 nan 0.000 0.291 123 P C -0.505 176.725 177.300 -0.116 0.000 1.287 123 P CA -0.223 62.615 63.100 -0.437 0.000 0.767 123 P CB 0.289 31.735 31.700 -0.423 0.000 1.290 124 Q N -0.896 118.893 119.800 -0.020 0.000 2.259 124 Q HA 0.202 4.542 4.340 0.000 0.000 0.249 124 Q C -0.878 175.176 176.000 0.089 0.000 0.914 124 Q CA -0.231 55.603 55.803 0.052 0.000 0.904 124 Q CB 0.569 29.350 28.738 0.071 0.000 1.213 124 Q HN 0.500 nan 8.270 nan 0.000 0.428 125 Y N 1.294 121.581 120.300 -0.022 0.000 2.328 125 Y HA 0.120 4.670 4.550 0.000 0.000 0.337 125 Y C 0.622 176.515 175.900 -0.013 0.000 1.008 125 Y CA -0.324 57.763 58.100 -0.022 0.000 1.129 125 Y CB 1.099 39.545 38.460 -0.023 0.000 1.185 125 Y HN 0.648 nan 8.280 nan 0.000 0.476 126 S N 4.097 120.090 115.700 0.488 0.000 2.310 126 S HA 0.002 4.472 4.470 0.000 0.000 0.205 126 S C 1.128 175.847 174.600 0.198 0.000 1.020 126 S CA 0.725 59.069 58.200 0.241 0.000 0.939 126 S CB -0.060 63.226 63.200 0.144 0.000 0.919 126 S HN 0.873 nan 8.310 nan 0.000 0.501 127 K N 0.009 120.606 120.400 0.327 0.000 4.998 127 K HA -0.234 4.086 4.320 0.000 0.000 0.444 127 K C 0.454 177.104 176.600 0.083 0.000 0.393 127 K CA 1.404 57.816 56.287 0.207 0.000 1.908 127 K CB -1.286 31.185 32.500 -0.049 0.000 0.757 127 K HN 0.445 nan 8.250 nan 0.000 0.588 128 R N 0.000 120.526 120.500 0.043 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.115 56.100 0.025 0.000 0.921 128 R CB 0.000 30.306 30.300 0.010 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535