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 3oi4_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 0.000 176.550 176.600 -0.084 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 Q N 0.754 120.553 119.800 -0.001 0.000 2.333 3 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 3 Q C -1.599 174.562 176.000 0.269 0.000 1.012 3 Q CA -0.825 54.967 55.803 -0.019 0.000 0.824 3 Q CB 1.896 30.511 28.738 -0.205 0.000 1.290 3 Q HN 0.170 nan 8.270 nan 0.000 0.449 4 Y N 1.987 122.243 120.300 -0.074 0.000 2.491 4 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 4 Y C -0.739 175.375 175.900 0.357 0.000 0.969 4 Y CA -1.649 56.457 58.100 0.010 0.000 1.241 4 Y CB 0.022 38.379 38.460 -0.172 0.000 1.105 4 Y HN 0.618 nan 8.280 nan 0.000 0.503 5 Y N 1.707 122.322 120.300 0.524 0.000 2.376 5 Y HA 0.807 5.357 4.550 0.000 0.000 0.325 5 Y C 0.065 176.123 175.900 0.263 0.000 1.199 5 Y CA -0.667 57.713 58.100 0.466 0.000 1.206 5 Y CB 1.755 40.537 38.460 0.536 0.000 1.229 5 Y HN 0.644 nan 8.280 nan 0.000 0.480 6 G N 2.065 110.351 108.800 -0.857 0.000 2.731 6 G HA2 0.362 4.322 3.960 0.000 0.000 0.298 6 G HA3 0.362 4.322 3.960 0.000 0.000 0.298 6 G C -1.586 172.782 174.900 -0.886 0.000 1.424 6 G CA -0.894 43.825 45.100 -0.635 0.000 1.029 6 G HN 0.557 nan 8.290 nan 0.000 0.518 7 T N 1.697 115.996 114.554 -0.425 0.000 2.855 7 T HA 0.496 4.846 4.350 0.000 0.000 0.290 7 T C 0.847 175.471 174.700 -0.126 0.000 0.941 7 T CA 0.137 62.123 62.100 -0.190 0.000 1.030 7 T CB 0.776 69.659 68.868 0.024 0.000 0.935 7 T HN 0.739 nan 8.240 nan 0.000 0.564 8 G N 2.786 111.506 108.800 -0.132 0.000 2.356 8 G HA2 0.633 4.593 3.960 0.000 0.000 0.298 8 G HA3 0.633 4.593 3.960 0.000 0.000 0.298 8 G C -0.455 174.427 174.900 -0.030 0.000 1.145 8 G CA -0.638 44.415 45.100 -0.079 0.000 0.850 8 G HN 0.670 nan 8.290 nan 0.000 0.487 9 R N 1.284 121.773 120.500 -0.018 0.000 2.736 9 R HA 0.499 4.839 4.340 0.000 0.000 0.250 9 R C -1.680 174.619 176.300 -0.002 0.000 1.098 9 R CA -0.813 55.286 56.100 -0.002 0.000 0.978 9 R CB 1.407 31.712 30.300 0.008 0.000 1.263 9 R HN 0.604 nan 8.270 nan 0.000 0.460 10 R N 3.586 124.087 120.500 0.002 0.000 4.200 10 R HA 0.049 4.389 4.340 0.000 0.000 0.288 10 R C -1.415 174.886 176.300 0.002 0.000 1.035 10 R CA -0.278 55.823 56.100 0.001 0.000 1.305 10 R CB 0.993 31.290 30.300 -0.004 0.000 1.269 10 R HN 0.881 nan 8.270 nan 0.000 0.508 11 K N 3.097 123.499 120.400 0.003 0.000 3.150 11 K HA -0.174 4.146 4.320 0.000 0.000 0.267 11 K C -0.848 175.755 176.600 0.005 0.000 1.028 11 K CA 1.606 57.895 56.287 0.002 0.000 0.753 11 K CB -0.562 31.937 32.500 -0.001 0.000 1.288 11 K HN 0.795 nan 8.250 nan 0.000 0.473 12 E N -3.089 117.115 120.200 0.007 0.000 2.313 12 E HA -0.214 4.136 4.350 0.000 0.000 0.190 12 E C -0.796 175.812 176.600 0.014 0.000 1.406 12 E CA 1.289 57.695 56.400 0.011 0.000 0.668 12 E CB -1.636 28.070 29.700 0.010 0.000 1.135 12 E HN 0.736 nan 8.360 nan 0.000 0.375 13 A N 0.246 123.074 122.820 0.015 0.000 2.538 13 A HA 0.478 4.798 4.320 0.000 0.000 0.293 13 A C -0.573 177.022 177.584 0.018 0.000 1.065 13 A CA -0.492 51.557 52.037 0.020 0.000 0.936 13 A CB 1.103 20.114 19.000 0.018 0.000 1.481 13 A HN 0.066 nan 8.150 nan 0.000 0.394 14 V N 1.504 121.431 119.914 0.021 0.000 2.435 14 V HA 0.795 4.915 4.120 0.000 0.000 0.290 14 V C 0.528 176.628 176.094 0.010 0.000 1.030 14 V CA 0.005 62.315 62.300 0.017 0.000 0.881 14 V CB 1.605 33.444 31.823 0.027 0.000 0.983 14 V HN 1.419 nan 8.190 nan 0.000 0.445 15 A N 5.316 128.130 122.820 -0.010 0.000 2.291 15 A HA 0.679 4.999 4.320 0.000 0.000 0.311 15 A C -0.068 177.466 177.584 -0.083 0.000 1.224 15 A CA -0.765 51.249 52.037 -0.039 0.000 0.821 15 A CB 0.643 19.623 19.000 -0.033 0.000 1.172 15 A HN 0.828 nan 8.150 nan 0.000 0.494 16 R N 2.080 122.526 120.500 -0.089 0.000 2.248 16 R HA 0.397 4.737 4.340 0.000 0.000 0.337 16 R C -0.935 175.149 176.300 -0.361 0.000 1.106 16 R CA -0.213 55.840 56.100 -0.078 0.000 0.959 16 R CB 0.882 31.162 30.300 -0.032 0.000 1.075 16 R HN 0.438 nan 8.270 nan 0.000 0.480 17 V N 5.367 125.030 119.914 -0.419 0.000 2.394 17 V HA 0.404 4.524 4.120 0.000 0.000 0.282 17 V C -0.068 175.942 176.094 -0.140 0.000 1.031 17 V CA -0.331 61.779 62.300 -0.317 0.000 0.881 17 V CB 0.832 32.517 31.823 -0.229 0.000 0.982 17 V HN 0.556 nan 8.190 nan 0.000 0.451 18 F N 4.356 124.412 119.950 0.175 0.000 2.575 18 F HA 0.713 5.240 4.527 0.000 0.000 0.330 18 F C -0.114 175.765 175.800 0.132 0.000 1.056 18 F CA -1.176 56.962 58.000 0.230 0.000 0.964 18 F CB 2.035 41.219 39.000 0.305 0.000 1.258 18 F HN 0.169 nan 8.300 nan 0.000 0.484 19 L N 2.493 123.905 121.223 0.315 0.000 2.573 19 L HA 0.401 4.741 4.340 0.000 0.000 0.260 19 L C -1.083 175.714 176.870 -0.122 0.000 0.997 19 L CA -0.545 54.378 54.840 0.138 0.000 0.890 19 L CB 1.654 43.819 42.059 0.176 0.000 1.179 19 L HN 0.494 nan 8.230 nan 0.000 0.439 20 R N 3.151 123.599 120.500 -0.088 0.000 2.207 20 R HA 0.410 4.750 4.340 0.000 0.000 0.334 20 R C -2.458 173.685 176.300 -0.261 0.000 1.013 20 R CA -1.699 54.270 56.100 -0.218 0.000 0.858 20 R CB 0.707 30.929 30.300 -0.130 0.000 1.094 20 R HN 0.128 nan 8.270 nan 0.000 0.457 21 P HA 0.101 nan 4.420 nan 0.000 0.264 21 P C 0.153 177.291 177.300 -0.270 0.000 1.183 21 P CA 0.495 63.332 63.100 -0.438 0.000 0.763 21 P CB 1.091 32.534 31.700 -0.428 0.000 0.807 22 G N 2.525 111.179 108.800 -0.243 0.000 2.419 22 G HA2 -0.075 3.885 3.960 0.000 0.000 0.061 22 G HA3 -0.075 3.885 3.960 0.000 0.000 0.061 22 G C 0.256 175.083 174.900 -0.121 0.000 0.907 22 G CA -0.208 44.801 45.100 -0.153 0.000 1.174 22 G HN 0.455 nan 8.290 nan 0.000 0.468 23 N N -0.082 118.570 118.700 -0.081 0.000 2.024 23 N HA 0.414 5.154 4.740 0.000 0.000 0.207 23 N C 1.535 177.019 175.510 -0.043 0.000 1.076 23 N CA 1.136 54.155 53.050 -0.052 0.000 1.022 23 N CB 0.077 38.546 38.487 -0.030 0.000 1.266 23 N HN 0.812 nan 8.380 nan 0.000 0.508 24 G N -0.867 107.921 108.800 -0.019 0.000 2.686 24 G HA2 0.004 3.964 3.960 0.000 0.000 0.158 24 G HA3 0.004 3.964 3.960 0.000 0.000 0.158 24 G C -0.728 174.172 174.900 -0.001 0.000 1.438 24 G CA -0.367 44.729 45.100 -0.006 0.000 0.781 24 G HN 0.359 nan 8.290 nan 0.000 1.041 25 K N 0.878 121.284 120.400 0.010 0.000 2.611 25 K HA 0.270 4.590 4.320 0.000 0.000 0.280 25 K C -0.751 175.863 176.600 0.023 0.000 0.964 25 K CA 0.244 56.547 56.287 0.028 0.000 1.029 25 K CB 0.910 33.433 32.500 0.039 0.000 0.862 25 K HN -0.002 nan 8.250 nan 0.000 0.501 26 V N 1.716 121.650 119.914 0.035 0.000 2.841 26 V HA 0.393 4.513 4.120 0.000 0.000 0.310 26 V C -0.712 175.451 176.094 0.115 0.000 1.090 26 V CA -0.869 61.438 62.300 0.012 0.000 0.930 26 V CB 2.449 34.130 31.823 -0.238 0.000 1.014 26 V HN 1.017 nan 8.190 nan 0.000 0.425 27 T N 2.599 117.196 114.554 0.073 0.000 2.912 27 T HA 0.702 5.052 4.350 0.000 0.000 0.299 27 T C -1.097 173.500 174.700 -0.170 0.000 1.052 27 T CA -0.523 61.584 62.100 0.011 0.000 0.996 27 T CB 2.017 70.937 68.868 0.088 0.000 1.070 27 T HN 0.407 nan 8.240 nan 0.000 0.465 28 V N 3.169 122.924 119.914 -0.265 0.000 2.482 28 V HA 0.398 4.518 4.120 0.000 0.000 0.295 28 V C -0.429 175.306 176.094 -0.597 0.000 1.026 28 V CA -1.203 60.835 62.300 -0.437 0.000 0.856 28 V CB 1.301 32.842 31.823 -0.470 0.000 1.001 28 V HN 1.006 nan 8.190 nan 0.000 0.424 29 N N 3.864 122.272 118.700 -0.486 0.000 2.637 29 N HA -0.173 4.567 4.740 0.000 0.000 0.287 29 N C 1.106 176.439 175.510 -0.294 0.000 1.130 29 N CA 1.482 54.312 53.050 -0.368 0.000 0.764 29 N CB -0.549 37.700 38.487 -0.396 0.000 0.935 29 N HN 1.552 nan 8.380 nan 0.000 0.558 30 G N 0.019 108.741 108.800 -0.130 0.000 2.341 30 G HA2 -0.315 3.645 3.960 0.000 0.000 0.292 30 G HA3 -0.315 3.645 3.960 0.000 0.000 0.292 30 G C -0.157 174.687 174.900 -0.094 0.000 1.021 30 G CA 0.887 45.955 45.100 -0.052 0.000 0.905 30 G HN 0.749 nan 8.290 nan 0.000 0.508 31 Q N -0.873 118.840 119.800 -0.146 0.000 2.438 31 Q HA 0.171 4.511 4.340 0.000 0.000 0.272 31 Q C -0.780 175.165 176.000 -0.092 0.000 0.994 31 Q CA -0.952 54.781 55.803 -0.117 0.000 0.887 31 Q CB 1.532 30.182 28.738 -0.146 0.000 1.432 31 Q HN 0.315 nan 8.270 nan 0.000 0.392 32 D N 1.075 121.463 120.400 -0.021 0.000 2.515 32 D HA -0.113 4.527 4.640 0.000 0.000 0.230 32 D C 0.532 176.839 176.300 0.012 0.000 1.181 32 D CA 0.641 54.656 54.000 0.026 0.000 0.875 32 D CB 0.556 41.378 40.800 0.038 0.000 1.213 32 D HN 0.467 nan 8.370 nan 0.000 0.478 33 F N 3.692 123.606 119.950 -0.061 0.000 2.084 33 F HA -0.151 4.376 4.527 0.000 0.000 0.296 33 F C 1.811 177.603 175.800 -0.014 0.000 1.111 33 F CA 1.403 59.359 58.000 -0.074 0.000 1.224 33 F CB -0.190 38.818 39.000 0.013 0.000 0.991 33 F HN 0.364 nan 8.300 nan 0.000 0.471 34 N N -0.077 118.606 118.700 -0.028 0.000 2.396 34 N HA -0.105 4.635 4.740 0.000 0.000 0.180 34 N C 1.674 177.128 175.510 -0.093 0.000 1.028 34 N CA 0.998 53.989 53.050 -0.099 0.000 0.893 34 N CB -0.203 38.337 38.487 0.088 0.000 0.967 34 N HN 0.543 nan 8.380 nan 0.000 0.440 35 E N -0.807 119.355 120.200 -0.064 0.000 2.216 35 E HA -0.104 4.246 4.350 0.000 0.000 0.192 35 E C 1.262 177.835 176.600 -0.044 0.000 0.973 35 E CA 0.222 56.600 56.400 -0.036 0.000 0.851 35 E CB 0.039 29.738 29.700 -0.003 0.000 0.804 35 E HN 0.406 nan 8.360 nan 0.000 0.477 36 Y N 0.126 120.269 120.300 -0.263 0.000 2.220 36 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 36 Y C 0.621 176.374 175.900 -0.245 0.000 1.129 36 Y CA 1.194 59.098 58.100 -0.326 0.000 1.161 36 Y CB 0.066 38.200 38.460 -0.543 0.000 0.997 36 Y HN -0.068 nan 8.280 nan 0.000 0.522 37 F N 1.944 121.722 119.950 -0.287 0.000 2.894 37 F HA 0.216 4.743 4.527 0.000 0.000 0.310 37 F C 0.563 176.199 175.800 -0.274 0.000 1.204 37 F CA -0.559 57.216 58.000 -0.376 0.000 1.290 37 F CB -0.322 38.397 39.000 -0.469 0.000 1.317 37 F HN 0.032 nan 8.300 nan 0.000 0.545 38 Q N 0.087 119.852 119.800 -0.060 0.000 2.227 38 Q HA 0.437 4.777 4.340 0.000 0.000 0.245 38 Q C 1.198 177.169 176.000 -0.048 0.000 0.926 38 Q CA 0.585 56.358 55.803 -0.050 0.000 0.895 38 Q CB 1.608 30.319 28.738 -0.045 0.000 1.230 38 Q HN 0.653 nan 8.270 nan 0.000 0.450 39 G N 2.427 111.206 108.800 -0.036 0.000 2.212 39 G HA2 -0.267 3.693 3.960 0.000 0.000 0.266 39 G HA3 -0.267 3.693 3.960 0.000 0.000 0.266 39 G C -0.097 174.778 174.900 -0.040 0.000 0.978 39 G CA 0.462 45.542 45.100 -0.034 0.000 0.632 39 G HN 0.505 nan 8.290 nan 0.000 0.537 40 L N 1.300 122.492 121.223 -0.052 0.000 2.257 40 L HA 0.425 4.765 4.340 0.000 0.000 0.290 40 L C 1.536 178.373 176.870 -0.055 0.000 1.044 40 L CA -0.923 53.876 54.840 -0.068 0.000 0.810 40 L CB 1.679 43.671 42.059 -0.110 0.000 1.193 40 L HN -0.067 nan 8.230 nan 0.000 0.425 41 V N 2.260 122.149 119.914 -0.041 0.000 3.623 41 V HA -0.007 4.113 4.120 0.000 0.000 0.271 41 V C 2.060 178.139 176.094 -0.026 0.000 1.248 41 V CA 0.685 62.972 62.300 -0.022 0.000 1.156 41 V CB -0.611 31.204 31.823 -0.012 0.000 0.870 41 V HN 0.792 nan 8.190 nan 0.000 0.453 42 R N 0.615 121.082 120.500 -0.055 0.000 2.246 42 R HA 0.127 4.467 4.340 0.000 0.000 0.199 42 R C 2.273 178.523 176.300 -0.085 0.000 0.984 42 R CA 0.892 56.954 56.100 -0.064 0.000 1.015 42 R CB -0.141 30.108 30.300 -0.086 0.000 0.930 42 R HN 0.448 nan 8.270 nan 0.000 0.475 43 A N 0.904 123.655 122.820 -0.115 0.000 1.896 43 A HA -0.208 4.112 4.320 0.000 0.000 0.220 43 A C 1.941 179.567 177.584 0.070 0.000 1.206 43 A CA 2.176 54.125 52.037 -0.146 0.000 0.647 43 A CB -0.969 17.951 19.000 -0.133 0.000 0.828 43 A HN 0.303 nan 8.150 nan 0.000 0.455 44 V N -3.127 116.859 119.914 0.120 0.000 3.592 44 V HA 0.373 4.493 4.120 0.000 0.000 0.272 44 V C 1.959 178.125 176.094 0.120 0.000 1.228 44 V CA 1.131 63.555 62.300 0.208 0.000 1.173 44 V CB -1.257 30.664 31.823 0.163 0.000 0.873 44 V HN 0.572 nan 8.190 nan 0.000 0.476 45 A N 0.596 123.456 122.820 0.067 0.000 1.970 45 A HA 0.342 4.662 4.320 0.000 0.000 0.216 45 A C 2.432 180.022 177.584 0.010 0.000 1.170 45 A CA 1.397 53.454 52.037 0.033 0.000 0.645 45 A CB -0.589 18.416 19.000 0.009 0.000 0.816 45 A HN 0.877 nan 8.150 nan 0.000 0.447 46 A N -0.174 122.661 122.820 0.025 0.000 1.908 46 A HA -0.021 4.299 4.320 0.000 0.000 0.218 46 A C 1.395 178.928 177.584 -0.086 0.000 1.181 46 A CA 1.303 53.328 52.037 -0.019 0.000 0.627 46 A CB -0.542 18.499 19.000 0.068 0.000 0.818 46 A HN 0.395 nan 8.150 nan 0.000 0.445 47 L N 0.350 121.545 121.223 -0.048 0.000 2.873 47 L HA 0.110 4.449 4.340 0.000 0.000 0.252 47 L C 1.503 178.319 176.870 -0.091 0.000 1.266 47 L CA 0.661 55.434 54.840 -0.113 0.000 1.111 47 L CB -0.486 41.496 42.059 -0.129 0.000 1.440 47 L HN 0.351 nan 8.230 nan 0.000 0.427 48 E N 0.487 120.608 120.200 -0.133 0.000 2.250 48 E HA 0.010 4.360 4.350 0.000 0.000 0.192 48 E C -0.676 175.859 176.600 -0.109 0.000 0.986 48 E CA 0.411 56.773 56.400 -0.064 0.000 0.849 48 E CB -0.388 29.328 29.700 0.027 0.000 0.797 48 E HN 0.270 nan 8.360 nan 0.000 0.482 49 P HA -0.065 nan 4.420 nan 0.000 0.224 49 P C 1.406 178.667 177.300 -0.066 0.000 1.157 49 P CA 0.713 63.609 63.100 -0.341 0.000 0.799 49 P CB 0.164 31.442 31.700 -0.704 0.000 0.809 50 L N -0.398 120.762 121.223 -0.105 0.000 2.131 50 L HA -0.090 4.250 4.340 0.000 0.000 0.210 50 L C 2.426 179.319 176.870 0.038 0.000 1.092 50 L CA 1.467 56.280 54.840 -0.045 0.000 0.759 50 L CB -0.391 41.627 42.059 -0.068 0.000 0.903 50 L HN -0.050 nan 8.230 nan 0.000 0.435 51 R N -0.792 119.736 120.500 0.047 0.000 2.317 51 R HA 0.157 4.497 4.340 0.000 0.000 0.208 51 R C 1.342 177.706 176.300 0.106 0.000 0.914 51 R CA 0.479 56.625 56.100 0.076 0.000 1.060 51 R CB 0.179 30.518 30.300 0.064 0.000 1.015 51 R HN 0.158 nan 8.270 nan 0.000 0.498 52 A N 0.458 123.364 122.820 0.143 0.000 2.503 52 A HA 0.144 4.464 4.320 0.000 0.000 0.263 52 A C 1.406 179.079 177.584 0.148 0.000 1.258 52 A CA -0.160 51.976 52.037 0.165 0.000 0.936 52 A CB 0.367 19.542 19.000 0.292 0.000 1.070 52 A HN 0.155 nan 8.150 nan 0.000 0.522 53 V N -5.228 114.787 119.914 0.168 0.000 3.539 53 V HA 0.238 4.358 4.120 0.000 0.000 0.262 53 V C 0.546 176.805 176.094 0.275 0.000 1.381 53 V CA 0.720 63.171 62.300 0.252 0.000 1.060 53 V CB 0.106 32.183 31.823 0.423 0.000 0.842 53 V HN 0.285 nan 8.190 nan 0.000 0.445 54 D N 0.692 121.171 120.400 0.132 0.000 2.139 54 D HA -0.149 4.491 4.640 0.000 0.000 0.166 54 D C 0.866 177.262 176.300 0.160 0.000 1.145 54 D CA 1.494 55.574 54.000 0.132 0.000 1.097 54 D CB -1.524 39.359 40.800 0.138 0.000 1.164 54 D HN 0.920 nan 8.370 nan 0.000 0.513 55 A N 0.839 123.784 122.820 0.208 0.000 3.158 55 A HA 0.600 4.920 4.320 0.000 0.000 0.319 55 A C 1.146 178.906 177.584 0.293 0.000 1.204 55 A CA -0.327 51.886 52.037 0.293 0.000 0.992 55 A CB -0.065 19.230 19.000 0.493 0.000 1.110 55 A HN 0.241 nan 8.150 nan 0.000 0.519 56 L N 0.663 121.988 121.223 0.170 0.000 2.357 56 L HA 0.301 4.641 4.340 0.000 0.000 0.211 56 L C 1.739 178.669 176.870 0.101 0.000 1.075 56 L CA 1.170 56.082 54.840 0.122 0.000 0.830 56 L CB 0.344 42.436 42.059 0.056 0.000 0.996 56 L HN 0.535 nan 8.230 nan 0.000 0.467 57 G N -0.612 108.228 108.800 0.067 0.000 3.440 57 G HA2 0.114 4.074 3.960 0.000 0.000 0.263 57 G HA3 0.114 4.074 3.960 0.000 0.000 0.263 57 G C 0.970 175.837 174.900 -0.056 0.000 1.236 57 G CA -0.295 44.811 45.100 0.010 0.000 0.927 57 G HN 0.271 nan 8.290 nan 0.000 0.530 58 R N -0.808 119.634 120.500 -0.098 0.000 2.531 58 R HA 0.250 4.590 4.340 0.000 0.000 0.316 58 R C -0.811 175.028 176.300 -0.767 0.000 0.955 58 R CA -0.115 55.729 56.100 -0.427 0.000 1.120 58 R CB 0.737 30.703 30.300 -0.556 0.000 1.361 58 R HN 0.265 nan 8.270 nan 0.000 0.534 59 F N 1.133 121.032 119.950 -0.085 0.000 2.771 59 F HA 0.253 4.780 4.527 0.000 0.000 0.365 59 F C -0.515 175.233 175.800 -0.087 0.000 1.169 59 F CA -1.216 56.718 58.000 -0.110 0.000 1.093 59 F CB 1.335 40.278 39.000 -0.094 0.000 1.363 59 F HN -0.257 nan 8.300 nan 0.000 0.496 60 D N 3.394 123.809 120.400 0.026 0.000 2.398 60 D HA 0.189 4.829 4.640 0.000 0.000 0.250 60 D C 0.317 176.667 176.300 0.084 0.000 1.287 60 D CA 0.302 54.321 54.000 0.031 0.000 0.992 60 D CB 0.881 41.680 40.800 -0.002 0.000 1.071 60 D HN 0.479 nan 8.370 nan 0.000 0.514 61 A N 3.431 126.292 122.820 0.069 0.000 2.451 61 A HA 0.108 4.428 4.320 0.000 0.000 0.266 61 A C -0.542 177.125 177.584 0.138 0.000 1.119 61 A CA -0.271 51.813 52.037 0.079 0.000 0.786 61 A CB -0.034 18.947 19.000 -0.033 0.000 1.061 61 A HN 0.516 nan 8.150 nan 0.000 0.503 62 Y N 3.724 124.087 120.300 0.105 0.000 2.356 62 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 62 Y C -0.986 174.924 175.900 0.017 0.000 0.958 62 Y CA -0.966 57.201 58.100 0.113 0.000 1.196 62 Y CB 0.687 39.287 38.460 0.233 0.000 1.137 62 Y HN 0.541 nan 8.280 nan 0.000 0.485 63 I N 4.663 124.893 120.570 -0.567 0.000 2.569 63 I HA 0.416 4.586 4.170 0.000 0.000 0.296 63 I C -0.323 175.408 176.117 -0.643 0.000 1.028 63 I CA -0.457 60.543 61.300 -0.501 0.000 1.082 63 I CB 2.382 40.258 38.000 -0.207 0.000 1.264 63 I HN 0.508 nan 8.210 nan 0.000 0.429 64 T N 4.808 119.088 114.554 -0.458 0.000 3.241 64 T HA 0.330 4.680 4.350 0.000 0.000 0.387 64 T C -0.354 174.255 174.700 -0.152 0.000 1.451 64 T CA -0.257 61.661 62.100 -0.303 0.000 1.363 64 T CB 0.644 69.400 68.868 -0.185 0.000 1.074 64 T HN 0.369 nan 8.240 nan 0.000 0.598 65 V N 2.858 122.708 119.914 -0.107 0.000 3.083 65 V HA 0.684 4.804 4.120 0.000 0.000 0.306 65 V C -0.032 176.062 176.094 -0.001 0.000 1.077 65 V CA -0.392 61.898 62.300 -0.016 0.000 1.073 65 V CB 1.410 33.276 31.823 0.072 0.000 1.081 65 V HN 0.772 nan 8.190 nan 0.000 0.474 66 R N 2.385 122.901 120.500 0.027 0.000 2.867 66 R HA 0.525 4.865 4.340 0.000 0.000 0.288 66 R C -0.597 175.726 176.300 0.039 0.000 1.360 66 R CA 0.367 56.485 56.100 0.030 0.000 1.042 66 R CB 1.011 31.320 30.300 0.016 0.000 1.287 66 R HN 1.493 nan 8.270 nan 0.000 0.404 67 G N 1.127 109.958 108.800 0.051 0.000 2.539 67 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 67 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 67 G C 0.181 175.105 174.900 0.040 0.000 1.258 67 G CA -0.347 44.778 45.100 0.041 0.000 0.846 67 G HN 1.224 nan 8.290 nan 0.000 0.647 68 G N -0.507 108.311 108.800 0.030 0.000 2.754 68 G HA2 0.543 4.503 3.960 0.000 0.000 0.241 68 G HA3 0.543 4.503 3.960 0.000 0.000 0.241 68 G C 1.117 176.029 174.900 0.019 0.000 1.281 68 G CA 1.215 46.327 45.100 0.021 0.000 0.971 68 G HN 2.798 nan 8.290 nan 0.000 0.569 69 G N -1.208 107.600 108.800 0.013 0.000 2.680 69 G HA2 0.643 4.603 3.960 0.000 0.000 0.290 69 G HA3 0.643 4.603 3.960 0.000 0.000 0.290 69 G C 0.207 175.107 174.900 0.001 0.000 1.355 69 G CA 0.594 45.697 45.100 0.004 0.000 0.903 69 G HN 0.885 nan 8.290 nan 0.000 0.474 70 K N -0.367 120.022 120.400 -0.018 0.000 2.519 70 K HA -0.001 4.319 4.320 0.000 0.000 0.196 70 K C 1.875 178.393 176.600 -0.138 0.000 1.041 70 K CA 1.592 57.855 56.287 -0.041 0.000 0.954 70 K CB 0.111 32.560 32.500 -0.085 0.000 0.774 70 K HN 0.322 nan 8.250 nan 0.000 0.480 71 S N -2.128 113.506 115.700 -0.110 0.000 2.526 71 S HA 0.177 4.647 4.470 0.000 0.000 0.220 71 S C 1.555 176.097 174.600 -0.097 0.000 1.017 71 S CA 0.206 58.324 58.200 -0.138 0.000 0.930 71 S CB 0.397 63.534 63.200 -0.105 0.000 0.856 71 S HN 0.421 nan 8.310 nan 0.000 0.497 72 G N 0.798 109.564 108.800 -0.056 0.000 2.539 72 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 72 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 72 G C 1.336 176.222 174.900 -0.023 0.000 1.141 72 G CA 0.160 45.241 45.100 -0.032 0.000 0.806 72 G HN 0.515 nan 8.290 nan 0.000 0.533 73 Q N 0.039 119.832 119.800 -0.013 0.000 1.990 73 Q HA 0.049 4.389 4.340 0.000 0.000 0.200 73 Q C 2.503 178.490 176.000 -0.022 0.000 0.980 73 Q CA 0.923 56.742 55.803 0.028 0.000 0.832 73 Q CB -0.225 28.596 28.738 0.137 0.000 0.897 73 Q HN 0.443 nan 8.270 nan 0.000 0.427 74 I N 1.512 121.990 120.570 -0.153 0.000 2.399 74 I HA -0.304 3.866 4.170 0.000 0.000 0.254 74 I C 1.581 177.633 176.117 -0.108 0.000 1.146 74 I CA 0.891 62.057 61.300 -0.225 0.000 1.412 74 I CB -0.378 37.367 38.000 -0.425 0.000 1.076 74 I HN 0.227 nan 8.210 nan 0.000 0.432 75 D N 1.138 121.490 120.400 -0.080 0.000 2.075 75 D HA -0.117 4.523 4.640 0.000 0.000 0.196 75 D C 2.325 178.602 176.300 -0.039 0.000 0.985 75 D CA 1.642 55.612 54.000 -0.049 0.000 0.834 75 D CB -0.247 40.532 40.800 -0.034 0.000 0.987 75 D HN 0.304 nan 8.370 nan 0.000 0.452 76 A N 1.417 124.220 122.820 -0.028 0.000 1.903 76 A HA -0.221 4.099 4.320 0.000 0.000 0.219 76 A C 2.437 179.996 177.584 -0.043 0.000 1.191 76 A CA 1.473 53.494 52.037 -0.026 0.000 0.638 76 A CB -1.042 17.951 19.000 -0.012 0.000 0.823 76 A HN 0.265 nan 8.150 nan 0.000 0.451 77 I N -0.690 119.863 120.570 -0.028 0.000 2.194 77 I HA -0.301 3.869 4.170 0.000 0.000 0.246 77 I C 2.534 178.605 176.117 -0.077 0.000 1.093 77 I CA 2.024 63.306 61.300 -0.030 0.000 1.355 77 I CB -0.343 37.690 38.000 0.056 0.000 1.046 77 I HN 0.393 nan 8.210 nan 0.000 0.413 78 K N 0.927 121.275 120.400 -0.087 0.000 2.283 78 K HA -0.147 4.173 4.320 0.000 0.000 0.202 78 K C 2.143 178.644 176.600 -0.166 0.000 1.048 78 K CA 0.777 56.970 56.287 -0.156 0.000 0.948 78 K CB 0.121 32.534 32.500 -0.146 0.000 0.742 78 K HN 0.278 nan 8.250 nan 0.000 0.458 79 L N -0.020 121.146 121.223 -0.096 0.000 2.162 79 L HA 0.032 4.372 4.340 0.000 0.000 0.205 79 L C 1.895 178.708 176.870 -0.095 0.000 1.086 79 L CA 1.955 56.753 54.840 -0.069 0.000 0.778 79 L CB -0.953 41.085 42.059 -0.035 0.000 0.928 79 L HN 0.288 nan 8.230 nan 0.000 0.446 80 G N -0.103 108.625 108.800 -0.120 0.000 2.551 80 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 80 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 80 G C 1.450 176.246 174.900 -0.173 0.000 1.137 80 G CA 0.051 45.049 45.100 -0.169 0.000 0.798 80 G HN 0.303 nan 8.290 nan 0.000 0.536 81 I N 1.225 121.698 120.570 -0.161 0.000 2.928 81 I HA 0.079 4.249 4.170 0.000 0.000 0.266 81 I C 2.663 178.672 176.117 -0.180 0.000 1.234 81 I CA 0.895 62.091 61.300 -0.173 0.000 1.483 81 I CB -0.420 37.468 38.000 -0.187 0.000 1.097 81 I HN 0.238 nan 8.210 nan 0.000 0.455 82 A N 0.298 123.020 122.820 -0.164 0.000 2.169 82 A HA 0.018 4.338 4.320 0.000 0.000 0.210 82 A C 2.381 179.937 177.584 -0.047 0.000 1.168 82 A CA 0.145 52.115 52.037 -0.113 0.000 0.813 82 A CB -0.147 18.787 19.000 -0.110 0.000 0.861 82 A HN 0.288 nan 8.150 nan 0.000 0.481 83 R N -0.840 119.619 120.500 -0.068 0.000 2.254 83 R HA 0.264 4.604 4.340 0.000 0.000 0.193 83 R C 1.806 178.080 176.300 -0.043 0.000 0.929 83 R CA 1.014 57.086 56.100 -0.047 0.000 1.038 83 R CB -0.063 30.200 30.300 -0.062 0.000 1.009 83 R HN 0.320 nan 8.270 nan 0.000 0.512 84 A N 0.942 123.726 122.820 -0.061 0.000 2.119 84 A HA 0.002 4.322 4.320 0.000 0.000 0.216 84 A C 1.635 179.244 177.584 0.042 0.000 1.152 84 A CA 0.623 52.669 52.037 0.014 0.000 0.708 84 A CB -0.053 18.951 19.000 0.007 0.000 0.805 84 A HN 0.374 nan 8.150 nan 0.000 0.460 85 L N -3.693 117.499 121.223 -0.052 0.000 2.640 85 L HA 0.407 4.747 4.340 0.000 0.000 0.230 85 L C 1.252 178.096 176.870 -0.044 0.000 1.123 85 L CA 0.588 55.364 54.840 -0.108 0.000 0.900 85 L CB -0.068 41.846 42.059 -0.240 0.000 1.146 85 L HN -0.055 nan 8.230 nan 0.000 0.484 86 V N -0.963 118.951 119.914 -0.001 0.000 3.590 86 V HA 0.077 4.197 4.120 0.000 0.000 0.265 86 V C 2.088 178.178 176.094 -0.007 0.000 1.239 86 V CA 1.014 63.331 62.300 0.028 0.000 1.117 86 V CB 0.594 32.439 31.823 0.037 0.000 0.818 86 V HN 0.697 nan 8.190 nan 0.000 0.451 87 Q N -0.556 119.223 119.800 -0.036 0.000 1.967 87 Q HA -0.082 4.258 4.340 0.000 0.000 0.196 87 Q C 1.586 177.457 176.000 -0.214 0.000 0.978 87 Q CA 1.622 57.347 55.803 -0.131 0.000 0.833 87 Q CB -0.192 28.452 28.738 -0.157 0.000 0.898 87 Q HN 0.703 nan 8.270 nan 0.000 0.446 88 Y N 0.860 121.019 120.300 -0.235 0.000 2.688 88 Y HA 0.035 4.585 4.550 0.000 0.000 0.311 88 Y C -0.231 175.552 175.900 -0.195 0.000 1.185 88 Y CA 0.300 58.200 58.100 -0.332 0.000 1.336 88 Y CB 0.153 38.115 38.460 -0.829 0.000 1.015 88 Y HN 0.051 nan 8.280 nan 0.000 0.522 89 N N -0.055 118.628 118.700 -0.027 0.000 2.572 89 N HA 0.111 4.851 4.740 0.000 0.000 0.287 89 N C -2.466 173.088 175.510 0.074 0.000 1.136 89 N CA -0.992 52.060 53.050 0.004 0.000 0.900 89 N CB 2.100 40.486 38.487 -0.168 0.000 1.484 89 N HN -0.103 nan 8.380 nan 0.000 0.526 90 P HA 0.035 nan 4.420 nan 0.000 0.230 90 P C 0.331 177.701 177.300 0.116 0.000 1.168 90 P CA 0.862 64.007 63.100 0.075 0.000 0.793 90 P CB 0.879 32.605 31.700 0.044 0.000 0.851 91 D N -0.871 119.641 120.400 0.187 0.000 2.234 91 D HA -0.071 4.569 4.640 0.000 0.000 0.205 91 D C 0.371 176.755 176.300 0.141 0.000 0.962 91 D CA 0.831 54.923 54.000 0.153 0.000 0.855 91 D CB -0.197 40.694 40.800 0.152 0.000 0.951 91 D HN 0.234 nan 8.370 nan 0.000 0.500 92 Y N 0.854 121.174 120.300 0.033 0.000 3.040 92 Y HA 0.103 4.653 4.550 0.000 0.000 0.392 92 Y C 1.675 177.592 175.900 0.028 0.000 1.105 92 Y CA -0.022 58.099 58.100 0.035 0.000 1.950 92 Y CB -0.168 38.316 38.460 0.039 0.000 2.014 92 Y HN -0.195 nan 8.280 nan 0.000 0.433 93 R N 0.425 120.991 120.500 0.110 0.000 2.344 93 R HA 0.351 4.691 4.340 0.000 0.000 0.209 93 R C 1.313 177.634 176.300 0.035 0.000 0.886 93 R CA 0.746 56.888 56.100 0.070 0.000 1.040 93 R CB 0.076 30.407 30.300 0.051 0.000 1.114 93 R HN 0.148 nan 8.270 nan 0.000 0.547 94 A N 0.990 123.815 122.820 0.007 0.000 2.411 94 A HA 0.167 4.487 4.320 0.000 0.000 0.251 94 A C 0.715 178.286 177.584 -0.022 0.000 1.317 94 A CA 0.183 52.210 52.037 -0.016 0.000 0.904 94 A CB -0.201 18.778 19.000 -0.035 0.000 0.993 94 A HN 0.364 nan 8.150 nan 0.000 0.504 95 K N -2.413 117.994 120.400 0.012 0.000 2.464 95 K HA 0.325 4.645 4.320 0.000 0.000 0.206 95 K C 0.825 177.463 176.600 0.064 0.000 1.186 95 K CA 0.163 56.468 56.287 0.030 0.000 0.990 95 K CB -0.298 32.248 32.500 0.077 0.000 1.003 95 K HN 0.090 nan 8.250 nan 0.000 0.562 96 L N 0.401 121.674 121.223 0.084 0.000 2.416 96 L HA 0.339 4.679 4.340 0.000 0.000 0.216 96 L C 1.804 178.699 176.870 0.042 0.000 1.098 96 L CA 1.291 56.200 54.840 0.115 0.000 0.840 96 L CB 0.198 42.325 42.059 0.113 0.000 0.981 96 L HN 0.227 nan 8.230 nan 0.000 0.462 97 K N -0.408 119.995 120.400 0.004 0.000 2.266 97 K HA 0.234 4.554 4.320 0.000 0.000 0.209 97 K C -0.719 175.850 176.600 -0.053 0.000 1.065 97 K CA 0.464 56.740 56.287 -0.018 0.000 0.946 97 K CB -1.201 31.294 32.500 -0.007 0.000 1.069 97 K HN -0.027 nan 8.250 nan 0.000 0.472 98 P HA -0.159 nan 4.420 nan 0.000 0.213 98 P C 0.332 177.557 177.300 -0.125 0.000 1.170 98 P CA 0.902 63.958 63.100 -0.073 0.000 0.902 98 P CB 0.129 31.792 31.700 -0.061 0.000 0.789 99 L N 0.594 121.712 121.223 -0.175 0.000 2.727 99 L HA 0.259 4.599 4.340 0.000 0.000 0.237 99 L C 0.415 176.986 176.870 -0.499 0.000 1.370 99 L CA -0.119 54.512 54.840 -0.349 0.000 1.248 99 L CB -1.577 40.247 42.059 -0.391 0.000 1.556 99 L HN -0.001 nan 8.230 nan 0.000 0.420 100 G N 1.040 109.674 108.800 -0.277 0.000 2.815 100 G HA2 -0.259 3.701 3.960 0.000 0.000 0.304 100 G HA3 -0.259 3.701 3.960 0.000 0.000 0.304 100 G C 0.440 175.241 174.900 -0.165 0.000 0.392 100 G CA 0.281 45.280 45.100 -0.169 0.000 1.202 100 G HN 0.678 nan 8.290 nan 0.000 0.200 101 F N 1.446 121.393 119.950 -0.005 0.000 2.683 101 F HA 0.335 4.862 4.527 0.000 0.000 0.306 101 F C 0.921 176.714 175.800 -0.011 0.000 1.102 101 F CA -0.457 57.538 58.000 -0.008 0.000 1.244 101 F CB 0.801 39.798 39.000 -0.006 0.000 1.029 101 F HN 0.310 nan 8.300 nan 0.000 0.545 102 L N 1.376 122.692 121.223 0.154 0.000 2.462 102 L HA 0.510 4.850 4.340 0.000 0.000 0.255 102 L C -1.231 175.670 176.870 0.052 0.000 1.076 102 L CA 0.296 55.188 54.840 0.086 0.000 0.920 102 L CB 0.942 43.041 42.059 0.067 0.000 1.214 102 L HN -0.059 nan 8.230 nan 0.000 0.472 103 T N 1.218 115.800 114.554 0.047 0.000 3.128 103 T HA 0.124 4.474 4.350 0.000 0.000 0.363 103 T C 0.166 174.881 174.700 0.025 0.000 1.610 103 T CA -0.707 61.411 62.100 0.029 0.000 1.126 103 T CB 2.185 71.068 68.868 0.024 0.000 1.416 103 T HN 0.477 nan 8.240 nan 0.000 0.480 104 R N 1.233 121.743 120.500 0.016 0.000 2.328 104 R HA -0.008 4.332 4.340 0.000 0.000 0.200 104 R C -0.444 175.863 176.300 0.011 0.000 0.983 104 R CA 0.273 56.380 56.100 0.012 0.000 1.062 104 R CB -0.172 30.133 30.300 0.009 0.000 0.956 104 R HN 0.718 nan 8.270 nan 0.000 0.479 105 D N -0.036 120.373 120.400 0.014 0.000 3.400 105 D HA -0.189 4.451 4.640 0.000 0.000 0.226 105 D C 0.328 176.632 176.300 0.007 0.000 1.152 105 D CA 0.830 54.837 54.000 0.011 0.000 1.008 105 D CB -0.386 40.421 40.800 0.011 0.000 0.866 105 D HN 0.433 nan 8.370 nan 0.000 0.402 106 A N 3.601 126.425 122.820 0.007 0.000 2.272 106 A HA -0.164 4.156 4.320 0.000 0.000 0.213 106 A C 1.312 178.899 177.584 0.004 0.000 1.183 106 A CA 0.656 52.696 52.037 0.005 0.000 0.719 106 A CB -0.030 18.972 19.000 0.004 0.000 0.771 106 A HN 0.481 nan 8.150 nan 0.000 0.484 107 R N 0.567 121.069 120.500 0.004 0.000 3.152 107 R HA 0.210 4.550 4.340 0.000 0.000 0.209 107 R C -0.377 175.924 176.300 0.002 0.000 1.649 107 R CA 0.140 56.242 56.100 0.002 0.000 1.185 107 R CB -0.569 29.732 30.300 0.002 0.000 1.258 107 R HN 0.336 nan 8.270 nan 0.000 0.656 108 V N -1.071 118.844 119.914 0.002 0.000 2.483 108 V HA 0.331 4.451 4.120 0.000 0.000 0.295 108 V C 0.646 176.741 176.094 0.001 0.000 1.035 108 V CA -1.295 61.006 62.300 0.002 0.000 0.896 108 V CB 1.850 33.674 31.823 0.002 0.000 0.986 108 V HN 0.137 nan 8.190 nan 0.000 0.447 109 V N 5.198 125.113 119.914 0.002 0.000 2.536 109 V HA -0.015 4.104 4.120 0.000 0.000 0.287 109 V C 1.121 177.216 176.094 0.002 0.000 0.979 109 V CA 0.611 62.913 62.300 0.002 0.000 1.161 109 V CB -1.003 30.822 31.823 0.003 0.000 0.915 109 V HN 1.201 nan 8.190 nan 0.000 0.467 110 E N 6.254 126.455 120.200 0.003 0.000 2.410 110 E HA 0.147 4.497 4.350 0.000 0.000 0.255 110 E C 0.510 177.111 176.600 0.000 0.000 1.194 110 E CA -0.838 55.562 56.400 0.001 0.000 0.955 110 E CB 0.757 30.459 29.700 0.003 0.000 0.988 110 E HN 0.605 nan 8.360 nan 0.000 0.461 111 R N 1.296 121.794 120.500 -0.005 0.000 2.537 111 R HA -0.014 4.326 4.340 0.000 0.000 0.280 111 R C -0.081 176.219 176.300 -0.001 0.000 1.058 111 R CA -0.370 55.724 56.100 -0.010 0.000 1.057 111 R CB 0.670 30.955 30.300 -0.025 0.000 0.973 111 R HN 0.500 nan 8.270 nan 0.000 0.438 112 K N 4.316 124.719 120.400 0.005 0.000 2.349 112 K HA 0.050 4.370 4.320 0.000 0.000 0.289 112 K C -0.975 175.642 176.600 0.028 0.000 1.064 112 K CA -0.114 56.187 56.287 0.024 0.000 0.947 112 K CB 0.627 33.146 32.500 0.032 0.000 1.007 112 K HN 0.362 nan 8.250 nan 0.000 0.478 113 K N 3.631 124.066 120.400 0.057 0.000 2.118 113 K HA 0.126 4.446 4.320 0.000 0.000 0.264 113 K C -0.506 176.237 176.600 0.238 0.000 1.000 113 K CA -0.339 56.017 56.287 0.114 0.000 0.929 113 K CB 0.335 32.920 32.500 0.141 0.000 1.021 113 K HN 0.472 nan 8.250 nan 0.000 0.463 114 Y N -0.751 119.553 120.300 0.006 0.000 2.480 114 Y HA 0.384 4.934 4.550 0.000 0.000 0.341 114 Y C 1.038 176.938 175.900 0.000 0.000 1.031 114 Y CA -0.500 57.607 58.100 0.012 0.000 1.295 114 Y CB 0.272 38.737 38.460 0.009 0.000 1.162 114 Y HN 0.720 nan 8.280 nan 0.000 0.523 115 G N 3.281 112.129 108.800 0.080 0.000 2.163 115 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 115 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 115 G C -0.288 174.567 174.900 -0.076 0.000 0.991 115 G CA -0.574 44.496 45.100 -0.050 0.000 0.653 115 G HN 0.523 nan 8.290 nan 0.000 0.518 116 K N 0.832 121.238 120.400 0.010 0.000 2.646 116 K HA 0.330 4.650 4.320 0.000 0.000 0.210 116 K C 0.696 177.337 176.600 0.069 0.000 1.020 116 K CA -0.882 55.391 56.287 -0.025 0.000 1.040 116 K CB 0.662 33.175 32.500 0.021 0.000 1.253 116 K HN 0.212 nan 8.250 nan 0.000 0.532 117 H N 1.267 120.350 119.070 0.021 0.000 2.509 117 H HA -0.160 4.396 4.556 0.000 0.000 0.293 117 H C -0.052 175.287 175.328 0.019 0.000 1.125 117 H CA 1.300 57.360 56.048 0.019 0.000 1.188 117 H CB 0.195 29.965 29.762 0.013 0.000 1.349 117 H HN 0.329 nan 8.280 nan 0.000 0.528 118 K N -1.565 118.912 120.400 0.128 0.000 3.350 118 K HA 0.466 4.786 4.320 0.000 0.000 0.167 118 K C 0.453 177.082 176.600 0.048 0.000 1.058 118 K CA 0.429 56.762 56.287 0.076 0.000 0.783 118 K CB 1.382 33.921 32.500 0.066 0.000 0.872 118 K HN 0.134 nan 8.250 nan 0.000 0.561 119 A N 0.598 123.448 122.820 0.049 0.000 2.617 119 A HA -0.340 3.980 4.320 0.000 0.000 0.236 119 A C 1.511 179.111 177.584 0.027 0.000 0.551 119 A CA 2.165 54.224 52.037 0.036 0.000 1.144 119 A CB -0.873 18.141 19.000 0.024 0.000 1.384 119 A HN 0.528 nan 8.150 nan 0.000 0.694 120 R N -2.501 118.009 120.500 0.017 0.000 2.646 120 R HA 0.172 4.512 4.340 0.000 0.000 0.226 120 R C 0.885 177.177 176.300 -0.013 0.000 0.928 120 R CA -0.028 56.074 56.100 0.003 0.000 1.010 120 R CB 0.317 30.620 30.300 0.005 0.000 1.516 120 R HN 0.334 nan 8.270 nan 0.000 0.621 121 R N 2.833 123.329 120.500 -0.007 0.000 2.488 121 R HA 0.188 4.528 4.340 0.000 0.000 0.306 121 R C -0.681 175.565 176.300 -0.090 0.000 1.271 121 R CA 0.145 56.232 56.100 -0.021 0.000 1.022 121 R CB -0.279 30.029 30.300 0.014 0.000 1.054 121 R HN 0.136 nan 8.270 nan 0.000 0.500 122 A N 6.966 129.720 122.820 -0.111 0.000 2.492 122 A HA 0.208 4.528 4.320 0.000 0.000 0.236 122 A C -1.663 175.752 177.584 -0.283 0.000 1.078 122 A CA -0.819 51.101 52.037 -0.195 0.000 0.773 122 A CB -0.232 18.683 19.000 -0.140 0.000 1.023 122 A HN 0.590 nan 8.150 nan 0.000 0.504 123 P HA 0.002 nan 4.420 nan 0.000 0.285 123 P C 0.280 177.528 177.300 -0.087 0.000 1.282 123 P CA -0.233 62.639 63.100 -0.380 0.000 0.778 123 P CB 0.279 31.806 31.700 -0.288 0.000 1.222 124 Q N -0.917 118.900 119.800 0.029 0.000 2.604 124 Q HA 0.143 4.483 4.340 0.000 0.000 0.223 124 Q C -0.528 175.557 176.000 0.142 0.000 1.169 124 Q CA 0.276 56.129 55.803 0.083 0.000 1.059 124 Q CB -0.228 28.567 28.738 0.095 0.000 2.962 124 Q HN 0.591 nan 8.270 nan 0.000 0.553 125 Y N -1.179 119.117 120.300 -0.006 0.000 2.273 125 Y HA 0.064 4.614 4.550 0.000 0.000 0.316 125 Y C -0.116 175.781 175.900 -0.005 0.000 1.294 125 Y CA -0.385 57.709 58.100 -0.011 0.000 1.198 125 Y CB 0.796 39.246 38.460 -0.017 0.000 1.299 125 Y HN 0.500 nan 8.280 nan 0.000 0.413 126 S N 3.875 119.789 115.700 0.357 0.000 2.433 126 S HA 0.072 4.542 4.470 0.000 0.000 0.216 126 S C 1.010 175.591 174.600 -0.033 0.000 1.031 126 S CA 0.651 58.911 58.200 0.100 0.000 0.931 126 S CB 0.115 63.375 63.200 0.101 0.000 0.875 126 S HN 0.757 nan 8.310 nan 0.000 0.553 127 K N 0.123 120.580 120.400 0.096 0.000 6.796 127 K HA -0.241 4.079 4.320 0.000 0.000 0.469 127 K C 0.535 177.140 176.600 0.007 0.000 0.368 127 K CA 1.575 57.876 56.287 0.023 0.000 1.945 127 K CB -1.182 31.176 32.500 -0.236 0.000 0.693 127 K HN 0.448 nan 8.250 nan 0.000 0.773 128 R N 0.000 120.486 120.500 -0.023 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 128 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535