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 2vqe_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 0.000 176.501 176.600 -0.165 0.000 1.382 2 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 2 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 3 Q N -1.031 118.529 119.800 -0.399 0.000 2.575 3 Q HA 0.543 4.883 4.340 -0.000 0.000 0.290 3 Q C -1.927 173.655 176.000 -0.697 0.000 0.963 3 Q CA -0.640 54.976 55.803 -0.312 0.000 0.783 3 Q CB 2.127 30.834 28.738 -0.052 0.000 1.467 3 Q HN 0.075 nan 8.270 nan 0.000 0.402 4 Y N 0.280 120.762 120.300 0.303 0.000 2.552 4 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 4 Y C -1.529 174.544 175.900 0.290 0.000 1.094 4 Y CA -0.804 57.462 58.100 0.277 0.000 1.028 4 Y CB 1.937 40.566 38.460 0.283 0.000 1.321 4 Y HN 0.569 nan 8.280 nan 0.000 0.456 5 Y N 1.026 121.428 120.300 0.171 0.000 2.323 5 Y HA 0.746 5.296 4.550 -0.000 0.000 0.322 5 Y C -1.060 174.788 175.900 -0.086 0.000 1.133 5 Y CA -1.216 56.841 58.100 -0.071 0.000 1.093 5 Y CB 1.609 39.935 38.460 -0.222 0.000 1.203 5 Y HN 0.730 nan 8.280 nan 0.000 0.427 6 G N 3.505 112.009 108.800 -0.494 0.000 2.513 6 G HA2 0.483 4.443 3.960 -0.000 0.000 0.317 6 G HA3 0.483 4.443 3.960 -0.000 0.000 0.317 6 G C -0.130 174.413 174.900 -0.595 0.000 1.277 6 G CA -0.351 44.418 45.100 -0.551 0.000 0.955 6 G HN 0.670 nan 8.290 nan 0.000 0.484 7 T N 0.743 114.963 114.554 -0.557 0.000 3.374 7 T HA 0.452 4.802 4.350 -0.000 0.000 0.212 7 T C 1.100 175.735 174.700 -0.108 0.000 0.981 7 T CA 1.387 63.333 62.100 -0.257 0.000 2.269 7 T CB -0.628 68.145 68.868 -0.158 0.000 1.403 7 T HN 1.995 nan 8.240 nan 0.000 0.350 8 G N 0.696 109.456 108.800 -0.067 0.000 3.226 8 G HA2 0.141 4.101 3.960 -0.000 0.000 0.685 8 G HA3 0.141 4.101 3.960 -0.000 0.000 0.685 8 G C -1.061 173.842 174.900 0.005 0.000 1.207 8 G CA -0.908 44.178 45.100 -0.024 0.000 0.877 8 G HN 0.541 nan 8.290 nan 0.000 0.585 9 R N 0.180 120.686 120.500 0.010 0.000 2.740 9 R HA 0.866 5.206 4.340 -0.000 0.000 0.273 9 R C -0.476 175.836 176.300 0.021 0.000 0.998 9 R CA -1.155 54.956 56.100 0.019 0.000 0.900 9 R CB 2.265 32.574 30.300 0.014 0.000 1.223 9 R HN 0.731 nan 8.270 nan 0.000 0.466 10 R N 1.275 121.790 120.500 0.025 0.000 2.560 10 R HA 0.143 4.483 4.340 -0.000 0.000 0.267 10 R C -1.420 174.891 176.300 0.019 0.000 1.150 10 R CA -0.827 55.285 56.100 0.020 0.000 0.997 10 R CB 0.718 31.033 30.300 0.025 0.000 1.250 10 R HN 0.601 nan 8.270 nan 0.000 0.433 11 K N 3.302 123.709 120.400 0.011 0.000 3.078 11 K HA -0.298 4.022 4.320 -0.000 0.000 0.261 11 K C -0.675 175.933 176.600 0.015 0.000 0.947 11 K CA 1.806 58.099 56.287 0.009 0.000 0.702 11 K CB -0.952 31.551 32.500 0.005 0.000 1.318 11 K HN 0.927 nan 8.250 nan 0.000 0.473 12 E N -3.170 117.040 120.200 0.017 0.000 2.833 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.289 12 E C -1.025 175.592 176.600 0.030 0.000 0.980 12 E CA 0.646 57.059 56.400 0.021 0.000 0.897 12 E CB -1.276 28.435 29.700 0.019 0.000 1.440 12 E HN 0.575 nan 8.360 nan 0.000 0.410 13 A N 0.356 123.196 122.820 0.034 0.000 2.343 13 A HA 0.663 4.983 4.320 -0.000 0.000 0.316 13 A C -0.225 177.386 177.584 0.045 0.000 1.104 13 A CA -0.137 51.928 52.037 0.046 0.000 0.768 13 A CB 1.504 20.538 19.000 0.056 0.000 1.213 13 A HN 0.505 nan 8.150 nan 0.000 0.456 14 V N -0.103 119.839 119.914 0.048 0.000 2.417 14 V HA 0.890 5.010 4.120 -0.000 0.000 0.291 14 V C 0.175 176.298 176.094 0.049 0.000 1.024 14 V CA -0.481 61.846 62.300 0.045 0.000 0.861 14 V CB 0.885 32.734 31.823 0.043 0.000 0.985 14 V HN 1.496 nan 8.190 nan 0.000 0.436 15 A N 4.802 127.651 122.820 0.048 0.000 2.343 15 A HA 0.804 5.124 4.320 -0.000 0.000 0.308 15 A C -0.146 177.468 177.584 0.050 0.000 1.092 15 A CA -0.911 51.155 52.037 0.047 0.000 0.751 15 A CB 1.233 20.269 19.000 0.060 0.000 1.203 15 A HN 0.876 nan 8.150 nan 0.000 0.452 16 R N 1.421 121.949 120.500 0.047 0.000 2.229 16 R HA 0.529 4.869 4.340 -0.000 0.000 0.328 16 R C -1.273 175.008 176.300 -0.031 0.000 1.009 16 R CA -0.388 55.743 56.100 0.052 0.000 0.864 16 R CB 1.648 31.956 30.300 0.014 0.000 1.085 16 R HN 0.403 nan 8.270 nan 0.000 0.453 17 V N 5.516 125.406 119.914 -0.040 0.000 2.349 17 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 17 V C -0.980 175.112 176.094 -0.004 0.000 1.014 17 V CA -0.696 61.599 62.300 -0.007 0.000 0.826 17 V CB 0.850 32.669 31.823 -0.005 0.000 1.009 17 V HN 0.564 nan 8.190 nan 0.000 0.431 18 F N 5.184 125.254 119.950 0.201 0.000 2.361 18 F HA 0.558 5.085 4.527 -0.000 0.000 0.364 18 F C 0.190 176.115 175.800 0.207 0.000 1.117 18 F CA -0.675 57.461 58.000 0.226 0.000 1.071 18 F CB 0.987 40.093 39.000 0.177 0.000 1.188 18 F HN 0.198 nan 8.300 nan 0.000 0.464 19 L N 5.005 126.464 121.223 0.393 0.000 2.292 19 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 19 L C -0.181 176.996 176.870 0.512 0.000 1.065 19 L CA -0.587 54.491 54.840 0.397 0.000 0.806 19 L CB 1.189 43.407 42.059 0.264 0.000 1.175 19 L HN 0.589 nan 8.230 nan 0.000 0.431 20 R N 3.398 124.135 120.500 0.394 0.000 2.532 20 R HA 0.396 4.736 4.340 -0.000 0.000 0.297 20 R C -2.616 173.752 176.300 0.113 0.000 0.984 20 R CA -1.948 54.296 56.100 0.239 0.000 0.884 20 R CB 1.835 32.214 30.300 0.132 0.000 1.182 20 R HN 0.299 nan 8.270 nan 0.000 0.442 21 P HA -0.021 nan 4.420 nan 0.000 0.263 21 P C 0.004 177.247 177.300 -0.094 0.000 1.168 21 P CA 0.739 63.716 63.100 -0.204 0.000 0.759 21 P CB 0.660 32.269 31.700 -0.151 0.000 0.782 22 G N 1.623 110.359 108.800 -0.107 0.000 2.351 22 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.279 22 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.279 22 G C 0.497 175.378 174.900 -0.032 0.000 1.297 22 G CA -0.046 45.026 45.100 -0.047 0.000 0.886 22 G HN 0.481 nan 8.290 nan 0.000 0.493 23 N N -0.610 118.084 118.700 -0.012 0.000 2.004 23 N HA 0.188 4.928 4.740 -0.000 0.000 0.196 23 N C 1.550 177.064 175.510 0.006 0.000 1.064 23 N CA 2.594 55.642 53.050 -0.004 0.000 0.855 23 N CB -0.044 38.444 38.487 0.001 0.000 1.056 23 N HN 1.774 nan 8.380 nan 0.000 0.423 24 G N -0.223 108.586 108.800 0.015 0.000 3.268 24 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.220 24 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.220 24 G C -0.873 174.026 174.900 -0.001 0.000 0.942 24 G CA -0.594 44.516 45.100 0.016 0.000 0.918 24 G HN 0.205 nan 8.290 nan 0.000 0.658 25 K N 1.642 122.049 120.400 0.011 0.000 2.338 25 K HA 0.448 4.768 4.320 -0.000 0.000 0.290 25 K C 0.257 176.866 176.600 0.015 0.000 1.069 25 K CA -0.198 56.097 56.287 0.014 0.000 0.941 25 K CB 1.842 34.356 32.500 0.024 0.000 1.023 25 K HN 0.069 nan 8.250 nan 0.000 0.477 26 V N 3.142 123.045 119.914 -0.018 0.000 2.498 26 V HA 0.155 4.275 4.120 -0.000 0.000 0.279 26 V C 0.463 176.579 176.094 0.035 0.000 1.048 26 V CA -0.496 61.784 62.300 -0.034 0.000 0.967 26 V CB 1.381 33.069 31.823 -0.226 0.000 0.988 26 V HN 0.696 nan 8.190 nan 0.000 0.473 27 T N 3.752 118.338 114.554 0.053 0.000 2.918 27 T HA 0.698 5.048 4.350 -0.000 0.000 0.286 27 T C -0.608 174.071 174.700 -0.035 0.000 1.026 27 T CA -0.429 61.704 62.100 0.055 0.000 1.031 27 T CB 1.840 70.795 68.868 0.146 0.000 1.046 27 T HN 0.430 nan 8.240 nan 0.000 0.479 28 V N 3.365 123.222 119.914 -0.095 0.000 2.559 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.289 28 V C -0.418 175.489 176.094 -0.311 0.000 1.036 28 V CA -1.123 61.028 62.300 -0.248 0.000 0.887 28 V CB 1.135 32.767 31.823 -0.319 0.000 1.022 28 V HN 0.992 nan 8.190 nan 0.000 0.442 29 N N 4.009 122.522 118.700 -0.311 0.000 2.721 29 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 29 N C 1.075 176.530 175.510 -0.091 0.000 1.072 29 N CA 2.160 55.075 53.050 -0.225 0.000 0.710 29 N CB -0.938 37.351 38.487 -0.329 0.000 0.993 29 N HN 1.520 nan 8.380 nan 0.000 0.547 30 G N -1.189 107.599 108.800 -0.020 0.000 5.219 30 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 30 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 30 G C -0.083 174.832 174.900 0.024 0.000 1.495 30 G CA 0.185 45.309 45.100 0.041 0.000 0.988 30 G HN 0.557 nan 8.290 nan 0.000 0.707 31 Q N 1.813 121.622 119.800 0.013 0.000 2.380 31 Q HA 0.173 4.513 4.340 -0.000 0.000 0.338 31 Q C 0.279 176.293 176.000 0.024 0.000 1.193 31 Q CA 0.849 56.671 55.803 0.031 0.000 1.023 31 Q CB 0.329 29.110 28.738 0.071 0.000 1.252 31 Q HN 0.602 nan 8.270 nan 0.000 0.422 32 D N 0.158 120.581 120.400 0.038 0.000 2.368 32 D HA -0.072 4.568 4.640 -0.000 0.000 0.240 32 D C 0.472 176.805 176.300 0.055 0.000 1.169 32 D CA -0.090 53.944 54.000 0.058 0.000 0.906 32 D CB 0.574 41.410 40.800 0.061 0.000 1.187 32 D HN 0.442 nan 8.370 nan 0.000 0.435 33 F N 2.870 122.759 119.950 -0.100 0.000 2.043 33 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 33 F C 1.775 177.474 175.800 -0.168 0.000 1.118 33 F CA 1.643 59.525 58.000 -0.198 0.000 1.202 33 F CB -0.335 38.602 39.000 -0.104 0.000 0.965 33 F HN 0.431 nan 8.300 nan 0.000 0.482 34 N N 0.340 119.025 118.700 -0.024 0.000 2.575 34 N HA -0.103 4.637 4.740 -0.000 0.000 0.192 34 N C 1.280 176.764 175.510 -0.044 0.000 1.200 34 N CA 0.802 53.811 53.050 -0.069 0.000 0.897 34 N CB 0.014 38.528 38.487 0.045 0.000 0.990 34 N HN 0.478 nan 8.380 nan 0.000 0.449 35 E N -0.344 119.830 120.200 -0.043 0.000 2.330 35 E HA -0.019 4.331 4.350 -0.000 0.000 0.200 35 E C 1.276 177.886 176.600 0.016 0.000 0.922 35 E CA 0.245 56.646 56.400 0.001 0.000 0.935 35 E CB -0.156 29.561 29.700 0.028 0.000 0.917 35 E HN 0.237 nan 8.360 nan 0.000 0.491 36 Y N -0.449 119.735 120.300 -0.193 0.000 2.517 36 Y HA 0.294 4.844 4.550 -0.000 0.000 0.281 36 Y C 0.559 176.507 175.900 0.080 0.000 1.125 36 Y CA 0.630 58.639 58.100 -0.152 0.000 1.283 36 Y CB 0.267 38.528 38.460 -0.331 0.000 1.042 36 Y HN 0.013 nan 8.280 nan 0.000 0.547 37 F N -1.096 118.728 119.950 -0.211 0.000 2.283 37 F HA 0.233 4.760 4.527 -0.000 0.000 0.190 37 F C 0.413 176.083 175.800 -0.217 0.000 1.255 37 F CA -0.754 57.070 58.000 -0.293 0.000 1.215 37 F CB -0.577 38.168 39.000 -0.425 0.000 1.703 37 F HN -0.370 nan 8.300 nan 0.000 0.386 38 Q N 0.831 120.660 119.800 0.049 0.000 3.166 38 Q HA -0.064 4.276 4.340 -0.000 0.000 0.034 38 Q C -0.030 175.956 176.000 -0.023 0.000 1.672 38 Q CA 0.939 56.739 55.803 -0.004 0.000 0.271 38 Q CB -0.858 27.876 28.738 -0.006 0.000 0.583 38 Q HN 1.082 nan 8.270 nan 0.000 0.322 39 G N 2.466 111.248 108.800 -0.029 0.000 2.201 39 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.212 39 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.212 39 G C -0.133 174.734 174.900 -0.056 0.000 0.994 39 G CA -0.064 45.014 45.100 -0.037 0.000 0.644 39 G HN 0.756 nan 8.290 nan 0.000 0.508 40 L N 2.017 123.196 121.223 -0.073 0.000 2.387 40 L HA 0.373 4.713 4.340 -0.000 0.000 0.259 40 L C 1.926 178.742 176.870 -0.090 0.000 1.050 40 L CA -1.000 53.773 54.840 -0.110 0.000 0.922 40 L CB 1.354 43.291 42.059 -0.203 0.000 1.280 40 L HN -0.072 nan 8.230 nan 0.000 0.449 41 V N 1.232 121.113 119.914 -0.056 0.000 2.613 41 V HA -0.321 3.799 4.120 -0.000 0.000 0.259 41 V C 2.595 178.670 176.094 -0.031 0.000 1.099 41 V CA 1.805 64.086 62.300 -0.031 0.000 1.115 41 V CB -0.783 31.026 31.823 -0.023 0.000 0.686 41 V HN 0.760 nan 8.190 nan 0.000 0.481 42 R N -0.194 120.266 120.500 -0.067 0.000 2.078 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 42 R C 2.514 178.784 176.300 -0.050 0.000 1.149 42 R CA 1.558 57.618 56.100 -0.067 0.000 0.916 42 R CB -1.148 29.083 30.300 -0.114 0.000 0.821 42 R HN 0.479 nan 8.270 nan 0.000 0.434 43 A N 0.895 123.623 122.820 -0.154 0.000 1.836 43 A HA -0.327 3.993 4.320 -0.000 0.000 0.269 43 A C 2.332 180.050 177.584 0.224 0.000 2.597 43 A CA 3.118 55.095 52.037 -0.099 0.000 0.810 43 A CB -1.548 17.358 19.000 -0.156 0.000 0.833 43 A HN 0.246 nan 8.150 nan 0.000 0.542 44 V N -0.780 119.256 119.914 0.204 0.000 2.418 44 V HA -0.355 3.765 4.120 -0.000 0.000 0.258 44 V C 2.888 179.108 176.094 0.210 0.000 1.088 44 V CA 2.658 65.111 62.300 0.255 0.000 1.091 44 V CB -1.390 30.521 31.823 0.147 0.000 0.669 44 V HN 0.855 nan 8.190 nan 0.000 0.461 45 A N -0.384 122.532 122.820 0.160 0.000 2.015 45 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 45 A C 2.424 180.100 177.584 0.154 0.000 1.163 45 A CA 1.621 53.742 52.037 0.141 0.000 0.646 45 A CB -0.587 18.483 19.000 0.116 0.000 0.806 45 A HN 0.623 nan 8.150 nan 0.000 0.448 46 A N -0.071 122.877 122.820 0.213 0.000 1.978 46 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 46 A C 1.796 179.412 177.584 0.053 0.000 1.170 46 A CA 1.439 53.598 52.037 0.202 0.000 0.636 46 A CB -0.512 18.732 19.000 0.407 0.000 0.810 46 A HN 0.500 nan 8.150 nan 0.000 0.448 47 L N -0.669 120.561 121.223 0.010 0.000 2.629 47 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 47 L C 1.831 178.594 176.870 -0.178 0.000 1.151 47 L CA -0.124 54.629 54.840 -0.144 0.000 0.924 47 L CB -0.165 41.773 42.059 -0.201 0.000 1.137 47 L HN 0.214 nan 8.230 nan 0.000 0.457 48 E N 1.108 121.208 120.200 -0.166 0.000 2.204 48 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 48 E C -0.487 175.729 176.600 -0.639 0.000 0.989 48 E CA 0.886 57.135 56.400 -0.252 0.000 0.824 48 E CB -0.721 28.965 29.700 -0.024 0.000 0.756 48 E HN 0.359 nan 8.360 nan 0.000 0.477 49 P HA -0.154 nan 4.420 nan 0.000 0.215 49 P C 1.625 178.587 177.300 -0.564 0.000 1.157 49 P CA 1.120 63.676 63.100 -0.907 0.000 0.874 49 P CB -0.099 31.243 31.700 -0.596 0.000 0.790 50 L N -0.899 120.069 121.223 -0.426 0.000 1.943 50 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 50 L C 2.604 179.304 176.870 -0.284 0.000 1.074 50 L CA 1.801 56.430 54.840 -0.351 0.000 0.759 50 L CB -1.032 40.868 42.059 -0.266 0.000 0.888 50 L HN -0.149 nan 8.230 nan 0.000 0.433 51 R N -0.032 120.337 120.500 -0.218 0.000 2.178 51 R HA -0.276 4.064 4.340 -0.000 0.000 0.257 51 R C 2.306 178.522 176.300 -0.140 0.000 1.163 51 R CA 1.632 57.647 56.100 -0.143 0.000 0.981 51 R CB -0.714 29.528 30.300 -0.098 0.000 0.878 51 R HN 0.506 nan 8.270 nan 0.000 0.454 52 A N 0.670 123.373 122.820 -0.195 0.000 1.855 52 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 52 A C 2.338 179.823 177.584 -0.165 0.000 1.191 52 A CA 1.714 53.672 52.037 -0.132 0.000 0.613 52 A CB -0.624 18.306 19.000 -0.117 0.000 0.829 52 A HN 0.265 nan 8.150 nan 0.000 0.442 53 V N -3.803 115.930 119.914 -0.302 0.000 2.970 53 V HA 0.041 4.161 4.120 -0.000 0.000 0.260 53 V C 0.870 176.800 176.094 -0.275 0.000 1.100 53 V CA 1.687 63.726 62.300 -0.436 0.000 1.122 53 V CB -0.332 30.910 31.823 -0.969 0.000 0.721 53 V HN 0.604 nan 8.190 nan 0.000 0.483 54 D N -1.126 119.159 120.400 -0.192 0.000 3.097 54 D HA -0.153 4.487 4.640 -0.000 0.000 0.209 54 D C 0.879 177.140 176.300 -0.064 0.000 1.054 54 D CA 0.871 54.815 54.000 -0.092 0.000 0.974 54 D CB -1.138 39.642 40.800 -0.034 0.000 1.073 54 D HN 0.800 nan 8.370 nan 0.000 0.437 55 A N 0.028 122.780 122.820 -0.114 0.000 3.447 55 A HA 0.500 4.820 4.320 -0.000 0.000 0.142 55 A C 2.037 179.627 177.584 0.009 0.000 1.271 55 A CA 1.630 53.662 52.037 -0.009 0.000 1.067 55 A CB -0.464 18.466 19.000 -0.117 0.000 1.324 55 A HN 0.630 nan 8.150 nan 0.000 0.654 56 L N -3.551 117.685 121.223 0.022 0.000 3.899 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.053 56 L C 1.381 178.278 176.870 0.045 0.000 4.232 56 L CA 0.996 55.839 54.840 0.005 0.000 0.723 56 L CB -1.695 40.349 42.059 -0.024 0.000 3.465 56 L HN 0.904 nan 8.230 nan 0.000 0.962 57 G N -0.221 108.596 108.800 0.028 0.000 2.985 57 G HA2 0.427 4.387 3.960 -0.000 0.000 0.282 57 G HA3 0.427 4.387 3.960 -0.000 0.000 0.282 57 G C 0.621 175.523 174.900 0.002 0.000 0.791 57 G CA 0.825 45.933 45.100 0.014 0.000 1.934 57 G HN 0.473 nan 8.290 nan 0.000 0.563 58 R N 0.476 120.968 120.500 -0.013 0.000 1.701 58 R HA -0.006 4.334 4.340 -0.000 0.000 0.046 58 R C -0.925 175.152 176.300 -0.371 0.000 0.798 58 R CA -0.066 55.926 56.100 -0.180 0.000 3.096 58 R CB 0.053 30.237 30.300 -0.194 0.000 0.928 58 R HN 0.326 nan 8.270 nan 0.000 0.548 59 F N 1.383 121.292 119.950 -0.070 0.000 2.546 59 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 59 F C 0.296 176.078 175.800 -0.030 0.000 1.076 59 F CA -0.696 57.275 58.000 -0.049 0.000 0.928 59 F CB 1.572 40.523 39.000 -0.082 0.000 1.189 59 F HN -0.198 nan 8.300 nan 0.000 0.465 60 D N 0.530 121.042 120.400 0.187 0.000 2.494 60 D HA 0.800 5.440 4.640 -0.000 0.000 0.259 60 D C -1.206 175.185 176.300 0.152 0.000 1.109 60 D CA -0.395 53.674 54.000 0.115 0.000 1.040 60 D CB 2.232 43.079 40.800 0.078 0.000 1.175 60 D HN 0.613 nan 8.370 nan 0.000 0.584 61 A N 1.101 123.992 122.820 0.119 0.000 2.480 61 A HA 0.333 4.653 4.320 -0.000 0.000 0.289 61 A C -1.893 175.807 177.584 0.192 0.000 1.044 61 A CA -0.609 51.517 52.037 0.149 0.000 0.761 61 A CB 0.662 19.696 19.000 0.056 0.000 1.289 61 A HN 0.429 nan 8.150 nan 0.000 0.401 62 Y N 3.502 123.879 120.300 0.129 0.000 2.335 62 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 62 Y C -0.694 175.344 175.900 0.231 0.000 0.987 62 Y CA -1.041 57.118 58.100 0.098 0.000 1.140 62 Y CB 0.709 39.159 38.460 -0.017 0.000 1.173 62 Y HN 0.562 nan 8.280 nan 0.000 0.486 63 I N 5.534 125.915 120.570 -0.315 0.000 2.608 63 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 63 I C -0.510 175.367 176.117 -0.400 0.000 1.049 63 I CA -0.743 60.423 61.300 -0.224 0.000 1.063 63 I CB 2.444 40.391 38.000 -0.089 0.000 1.248 63 I HN 0.504 nan 8.210 nan 0.000 0.424 64 T N 4.697 119.120 114.554 -0.217 0.000 2.888 64 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 64 T C -0.624 174.013 174.700 -0.105 0.000 1.017 64 T CA -0.580 61.408 62.100 -0.187 0.000 1.022 64 T CB 2.205 71.033 68.868 -0.067 0.000 1.013 64 T HN 0.246 nan 8.240 nan 0.000 0.465 65 V N 3.960 123.801 119.914 -0.122 0.000 2.697 65 V HA 0.634 4.754 4.120 -0.000 0.000 0.300 65 V C -0.919 175.162 176.094 -0.022 0.000 1.115 65 V CA -0.953 61.314 62.300 -0.055 0.000 0.912 65 V CB 1.839 33.623 31.823 -0.065 0.000 1.024 65 V HN 0.953 nan 8.190 nan 0.000 0.431 66 R N 3.228 123.746 120.500 0.030 0.000 2.536 66 R HA 0.764 5.104 4.340 -0.000 0.000 0.269 66 R C -0.382 175.952 176.300 0.056 0.000 1.113 66 R CA -0.463 55.665 56.100 0.047 0.000 0.948 66 R CB 2.050 32.368 30.300 0.029 0.000 1.237 66 R HN 1.536 nan 8.270 nan 0.000 0.441 67 G N 0.954 109.793 108.800 0.065 0.000 3.400 67 G HA2 0.408 4.368 3.960 -0.000 0.000 0.679 67 G HA3 0.408 4.368 3.960 -0.000 0.000 0.679 67 G C 0.305 175.240 174.900 0.058 0.000 1.239 67 G CA -0.158 44.974 45.100 0.055 0.000 1.049 67 G HN 1.573 nan 8.290 nan 0.000 0.539 68 G N 0.644 109.473 108.800 0.048 0.000 2.596 68 G HA2 0.518 4.478 3.960 -0.000 0.000 0.258 68 G HA3 0.518 4.478 3.960 -0.000 0.000 0.258 68 G C 1.047 175.973 174.900 0.043 0.000 1.207 68 G CA 1.154 46.278 45.100 0.040 0.000 0.954 68 G HN 2.732 nan 8.290 nan 0.000 0.551 69 G N -1.153 107.669 108.800 0.037 0.000 2.619 69 G HA2 0.638 4.598 3.960 -0.000 0.000 0.296 69 G HA3 0.638 4.598 3.960 -0.000 0.000 0.296 69 G C 0.477 175.391 174.900 0.023 0.000 1.334 69 G CA 0.587 45.700 45.100 0.022 0.000 0.934 69 G HN 0.697 nan 8.290 nan 0.000 0.476 70 K N 0.232 120.627 120.400 -0.008 0.000 2.059 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 70 K C 2.586 179.102 176.600 -0.139 0.000 1.050 70 K CA 1.875 58.130 56.287 -0.052 0.000 0.927 70 K CB -0.146 32.248 32.500 -0.178 0.000 0.714 70 K HN 0.366 nan 8.250 nan 0.000 0.447 71 S N -0.092 115.524 115.700 -0.140 0.000 2.447 71 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 71 S C 1.891 176.451 174.600 -0.067 0.000 1.006 71 S CA 1.173 59.289 58.200 -0.140 0.000 0.957 71 S CB -0.289 62.847 63.200 -0.107 0.000 0.773 71 S HN 0.517 nan 8.310 nan 0.000 0.507 72 G N 0.574 109.358 108.800 -0.026 0.000 2.394 72 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 72 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 72 G C 1.364 176.287 174.900 0.039 0.000 1.176 72 G CA 0.490 45.594 45.100 0.008 0.000 0.786 72 G HN 0.573 nan 8.290 nan 0.000 0.533 73 Q N 0.079 119.922 119.800 0.072 0.000 2.061 73 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 73 Q C 2.583 178.680 176.000 0.162 0.000 0.984 73 Q CA 1.198 57.089 55.803 0.147 0.000 0.846 73 Q CB -0.347 28.548 28.738 0.262 0.000 0.902 73 Q HN 0.496 nan 8.270 nan 0.000 0.421 74 I N 1.275 121.885 120.570 0.067 0.000 2.300 74 I HA -0.305 3.865 4.170 -0.000 0.000 0.252 74 I C 1.599 177.778 176.117 0.103 0.000 1.119 74 I CA 1.143 62.472 61.300 0.047 0.000 1.384 74 I CB -0.338 37.545 38.000 -0.196 0.000 1.062 74 I HN 0.219 nan 8.210 nan 0.000 0.426 75 D N 0.512 120.951 120.400 0.066 0.000 2.240 75 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 75 D C 2.263 178.610 176.300 0.079 0.000 0.963 75 D CA 1.128 55.172 54.000 0.072 0.000 0.863 75 D CB 0.146 40.971 40.800 0.041 0.000 0.973 75 D HN 0.296 nan 8.370 nan 0.000 0.501 76 A N 1.122 123.988 122.820 0.077 0.000 1.902 76 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 76 A C 2.285 179.910 177.584 0.067 0.000 1.181 76 A CA 0.755 52.831 52.037 0.064 0.000 0.623 76 A CB -0.687 18.351 19.000 0.064 0.000 0.818 76 A HN 0.170 nan 8.150 nan 0.000 0.443 77 I N -0.603 120.030 120.570 0.105 0.000 2.454 77 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 77 I C 2.468 178.625 176.117 0.067 0.000 1.156 77 I CA 1.483 62.845 61.300 0.104 0.000 1.433 77 I CB -0.183 37.939 38.000 0.204 0.000 1.082 77 I HN 0.361 nan 8.210 nan 0.000 0.432 78 K N 0.992 121.445 120.400 0.088 0.000 2.211 78 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 78 K C 2.081 178.713 176.600 0.054 0.000 1.050 78 K CA 0.984 57.319 56.287 0.079 0.000 0.945 78 K CB 0.188 32.788 32.500 0.166 0.000 0.732 78 K HN 0.341 nan 8.250 nan 0.000 0.451 79 L N -0.646 120.605 121.223 0.046 0.000 2.145 79 L HA 0.007 4.347 4.340 -0.000 0.000 0.201 79 L C 2.350 179.200 176.870 -0.034 0.000 1.075 79 L CA 0.939 55.790 54.840 0.019 0.000 0.773 79 L CB -0.585 41.482 42.059 0.014 0.000 0.936 79 L HN 0.329 nan 8.230 nan 0.000 0.451 80 G N 0.966 109.743 108.800 -0.038 0.000 2.586 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 80 G C 1.390 176.237 174.900 -0.088 0.000 1.216 80 G CA 1.104 46.160 45.100 -0.072 0.000 0.786 80 G HN 0.360 nan 8.290 nan 0.000 0.583 81 I N 1.564 122.081 120.570 -0.088 0.000 2.908 81 I HA -0.142 4.028 4.170 -0.000 0.000 0.271 81 I C 2.750 178.750 176.117 -0.195 0.000 1.275 81 I CA 0.759 61.968 61.300 -0.151 0.000 1.446 81 I CB -0.114 37.782 38.000 -0.173 0.000 1.092 81 I HN 0.300 nan 8.210 nan 0.000 0.482 82 A N 0.410 123.148 122.820 -0.138 0.000 2.055 82 A HA 0.115 4.435 4.320 -0.000 0.000 0.205 82 A C 2.340 179.880 177.584 -0.073 0.000 1.235 82 A CA 0.006 51.971 52.037 -0.119 0.000 0.822 82 A CB 0.012 18.985 19.000 -0.045 0.000 0.903 82 A HN 0.200 nan 8.150 nan 0.000 0.473 83 R N -0.215 120.239 120.500 -0.077 0.000 2.080 83 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 83 R C 2.417 178.672 176.300 -0.076 0.000 1.107 83 R CA 1.055 57.108 56.100 -0.078 0.000 0.980 83 R CB -0.292 29.935 30.300 -0.122 0.000 0.879 83 R HN 0.429 nan 8.270 nan 0.000 0.439 84 A N 1.419 124.186 122.820 -0.090 0.000 1.930 84 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 84 A C 1.961 179.548 177.584 0.005 0.000 1.175 84 A CA 0.918 52.949 52.037 -0.009 0.000 0.627 84 A CB -0.382 18.633 19.000 0.025 0.000 0.815 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 L N -0.188 120.976 121.223 -0.098 0.000 2.549 85 L HA -0.011 4.329 4.340 -0.000 0.000 0.229 85 L C 1.888 178.799 176.870 0.069 0.000 1.158 85 L CA 1.172 55.927 54.840 -0.142 0.000 0.842 85 L CB -0.318 41.577 42.059 -0.273 0.000 0.952 85 L HN 0.138 nan 8.230 nan 0.000 0.452 86 V N -1.258 118.682 119.914 0.044 0.000 2.575 86 V HA -0.140 3.980 4.120 -0.000 0.000 0.242 86 V C 2.344 178.463 176.094 0.042 0.000 1.045 86 V CA 1.158 63.497 62.300 0.065 0.000 1.065 86 V CB -0.223 31.618 31.823 0.030 0.000 0.717 86 V HN 0.444 nan 8.190 nan 0.000 0.467 87 Q N -0.887 118.954 119.800 0.069 0.000 2.135 87 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 87 Q C 2.038 178.091 176.000 0.087 0.000 0.981 87 Q CA 2.367 58.249 55.803 0.132 0.000 0.856 87 Q CB -0.329 28.570 28.738 0.270 0.000 0.902 87 Q HN 0.754 nan 8.270 nan 0.000 0.425 88 Y N 1.671 121.788 120.300 -0.304 0.000 2.122 88 Y HA -0.203 4.347 4.550 -0.000 0.000 0.249 88 Y C 0.772 176.490 175.900 -0.304 0.000 1.070 88 Y CA 1.609 59.261 58.100 -0.748 0.000 1.059 88 Y CB -0.157 37.832 38.460 -0.784 0.000 0.988 88 Y HN 0.016 nan 8.280 nan 0.000 0.480 89 N N 0.971 119.439 118.700 -0.386 0.000 2.417 89 N HA 0.252 4.992 4.740 -0.000 0.000 0.274 89 N C -2.273 173.046 175.510 -0.318 0.000 0.987 89 N CA -2.690 50.009 53.050 -0.585 0.000 0.912 89 N CB 1.824 39.700 38.487 -1.019 0.000 1.177 89 N HN 0.109 nan 8.380 nan 0.000 0.490 90 P HA 0.058 nan 4.420 nan 0.000 0.236 90 P C -0.323 176.941 177.300 -0.059 0.000 1.177 90 P CA 0.649 63.700 63.100 -0.082 0.000 0.773 90 P CB 0.495 32.157 31.700 -0.064 0.000 0.878 91 D N -1.425 118.894 120.400 -0.135 0.000 2.363 91 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 91 D C 1.514 177.859 176.300 0.076 0.000 1.020 91 D CA 0.601 54.566 54.000 -0.059 0.000 0.892 91 D CB -0.574 40.166 40.800 -0.102 0.000 0.900 91 D HN 0.348 nan 8.370 nan 0.000 0.531 92 Y N 0.150 120.454 120.300 0.006 0.000 2.397 92 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 92 Y C 2.141 178.045 175.900 0.006 0.000 1.115 92 Y CA -0.064 58.042 58.100 0.009 0.000 1.208 92 Y CB 0.266 38.729 38.460 0.006 0.000 1.046 92 Y HN -0.118 nan 8.280 nan 0.000 0.552 93 R N 0.463 121.060 120.500 0.161 0.000 2.139 93 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 93 R C 2.059 178.406 176.300 0.079 0.000 1.145 93 R CA 1.095 57.250 56.100 0.092 0.000 0.976 93 R CB -0.426 29.907 30.300 0.054 0.000 0.866 93 R HN 0.163 nan 8.270 nan 0.000 0.449 94 A N 0.679 123.548 122.820 0.083 0.000 2.261 94 A HA -0.006 4.314 4.320 -0.000 0.000 0.208 94 A C 1.128 178.756 177.584 0.073 0.000 1.223 94 A CA 0.734 52.809 52.037 0.064 0.000 0.833 94 A CB 0.160 19.192 19.000 0.053 0.000 0.830 94 A HN 0.041 nan 8.150 nan 0.000 0.483 95 K N -1.719 118.734 120.400 0.089 0.000 2.529 95 K HA 0.271 4.591 4.320 -0.000 0.000 0.215 95 K C 0.318 176.964 176.600 0.077 0.000 1.286 95 K CA 0.175 56.507 56.287 0.074 0.000 0.997 95 K CB 0.279 32.823 32.500 0.073 0.000 1.063 95 K HN 0.360 nan 8.250 nan 0.000 0.590 96 L N 1.037 122.315 121.223 0.091 0.000 2.638 96 L HA 0.261 4.601 4.340 -0.000 0.000 0.232 96 L C 2.109 179.041 176.870 0.103 0.000 1.099 96 L CA 0.788 55.714 54.840 0.144 0.000 0.883 96 L CB -0.081 42.057 42.059 0.132 0.000 1.136 96 L HN 0.020 nan 8.230 nan 0.000 0.492 97 K N 0.836 121.273 120.400 0.062 0.000 1.985 97 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 97 K C -0.491 176.114 176.600 0.008 0.000 1.047 97 K CA 1.597 57.902 56.287 0.030 0.000 0.932 97 K CB -0.826 31.688 32.500 0.025 0.000 0.716 97 K HN 0.133 nan 8.250 nan 0.000 0.439 98 P HA -0.195 nan 4.420 nan 0.000 0.214 98 P C 1.265 178.538 177.300 -0.045 0.000 1.163 98 P CA 1.082 64.177 63.100 -0.009 0.000 0.889 98 P CB 0.020 31.724 31.700 0.008 0.000 0.790 99 L N -2.212 118.992 121.223 -0.031 0.000 2.265 99 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 99 L C 1.804 178.461 176.870 -0.356 0.000 1.117 99 L CA 2.265 57.010 54.840 -0.158 0.000 0.782 99 L CB -2.022 40.072 42.059 0.058 0.000 0.914 99 L HN 0.277 nan 8.230 nan 0.000 0.441 100 G N -1.099 107.597 108.800 -0.173 0.000 2.155 100 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 100 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 100 G C 0.820 175.621 174.900 -0.165 0.000 0.983 100 G CA 0.472 45.474 45.100 -0.163 0.000 0.676 100 G HN 0.361 nan 8.290 nan 0.000 0.528 101 F N 0.137 120.072 119.950 -0.026 0.000 2.408 101 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 101 F C 2.474 178.255 175.800 -0.031 0.000 1.090 101 F CA 1.385 59.367 58.000 -0.031 0.000 1.427 101 F CB -0.093 38.881 39.000 -0.043 0.000 1.070 101 F HN 0.318 nan 8.300 nan 0.000 0.549 102 L N -2.148 119.150 121.223 0.124 0.000 2.341 102 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 102 L C 0.825 177.711 176.870 0.026 0.000 1.115 102 L CA 0.475 55.353 54.840 0.063 0.000 0.820 102 L CB -1.889 40.198 42.059 0.046 0.000 0.944 102 L HN -0.268 nan 8.230 nan 0.000 0.452 103 T N 2.469 117.028 114.554 0.009 0.000 2.834 103 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 103 T C 0.494 175.192 174.700 -0.004 0.000 0.966 103 T CA -0.226 61.868 62.100 -0.009 0.000 1.141 103 T CB 0.615 69.465 68.868 -0.030 0.000 0.905 103 T HN 0.089 nan 8.240 nan 0.000 0.535 104 R N 2.490 122.987 120.500 -0.004 0.000 2.490 104 R HA 0.104 4.444 4.340 -0.000 0.000 0.280 104 R C -0.542 175.754 176.300 -0.006 0.000 1.077 104 R CA -0.466 55.633 56.100 -0.002 0.000 1.065 104 R CB 0.546 30.844 30.300 -0.004 0.000 1.003 104 R HN 0.575 nan 8.270 nan 0.000 0.470 105 D N 2.626 123.024 120.400 -0.004 0.000 2.441 105 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 105 D C 0.746 177.042 176.300 -0.006 0.000 1.156 105 D CA 0.037 54.032 54.000 -0.008 0.000 0.896 105 D CB 1.109 41.904 40.800 -0.008 0.000 1.028 105 D HN 0.549 nan 8.370 nan 0.000 0.509 106 A N 4.820 127.635 122.820 -0.008 0.000 2.070 106 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 106 A C 1.041 178.621 177.584 -0.007 0.000 1.159 106 A CA 0.515 52.547 52.037 -0.007 0.000 0.656 106 A CB -0.259 18.736 19.000 -0.008 0.000 0.800 106 A HN 0.577 nan 8.150 nan 0.000 0.453 107 R N 0.172 120.667 120.500 -0.009 0.000 2.501 107 R HA 0.229 4.569 4.340 -0.000 0.000 0.319 107 R C -0.931 175.365 176.300 -0.007 0.000 0.913 107 R CA 0.185 56.279 56.100 -0.010 0.000 1.104 107 R CB -0.197 30.096 30.300 -0.012 0.000 0.901 107 R HN 0.167 nan 8.270 nan 0.000 0.407 108 V N 2.686 122.596 119.914 -0.006 0.000 3.181 108 V HA 0.174 4.294 4.120 -0.000 0.000 0.308 108 V C 0.132 176.223 176.094 -0.005 0.000 1.214 108 V CA -1.139 61.158 62.300 -0.004 0.000 1.053 108 V CB 2.422 34.243 31.823 -0.002 0.000 1.069 108 V HN 0.437 nan 8.190 nan 0.000 0.441 109 V N 1.895 121.807 119.914 -0.003 0.000 2.557 109 V HA 0.028 4.148 4.120 -0.000 0.000 0.301 109 V C 0.566 176.656 176.094 -0.005 0.000 1.026 109 V CA 0.466 62.764 62.300 -0.004 0.000 1.137 109 V CB 0.480 32.302 31.823 -0.001 0.000 0.917 109 V HN 0.907 nan 8.190 nan 0.000 0.484 110 E N 5.644 125.839 120.200 -0.008 0.000 2.313 110 E HA 0.203 4.553 4.350 -0.000 0.000 0.276 110 E C 0.525 177.117 176.600 -0.013 0.000 1.031 110 E CA -0.761 55.632 56.400 -0.012 0.000 0.857 110 E CB 0.624 30.315 29.700 -0.015 0.000 1.040 110 E HN 0.616 nan 8.360 nan 0.000 0.408 111 R N 3.555 124.044 120.500 -0.018 0.000 2.638 111 R HA -0.067 4.273 4.340 -0.000 0.000 0.268 111 R C -0.091 176.194 176.300 -0.026 0.000 1.006 111 R CA 0.100 56.188 56.100 -0.020 0.000 1.088 111 R CB 0.574 30.858 30.300 -0.028 0.000 0.950 111 R HN 0.310 nan 8.270 nan 0.000 0.419 112 K N 4.105 124.497 120.400 -0.015 0.000 2.310 112 K HA 0.070 4.390 4.320 -0.000 0.000 0.290 112 K C -0.874 175.705 176.600 -0.035 0.000 1.077 112 K CA -0.075 56.205 56.287 -0.010 0.000 0.922 112 K CB 0.597 33.105 32.500 0.013 0.000 1.057 112 K HN 0.366 nan 8.250 nan 0.000 0.479 113 K N 2.989 123.343 120.400 -0.077 0.000 2.098 113 K HA 0.179 4.499 4.320 -0.000 0.000 0.257 113 K C -0.198 176.332 176.600 -0.116 0.000 0.999 113 K CA -0.352 55.824 56.287 -0.185 0.000 0.924 113 K CB 0.227 32.576 32.500 -0.252 0.000 1.028 113 K HN 0.356 nan 8.250 nan 0.000 0.466 114 Y N -1.168 119.124 120.300 -0.013 0.000 2.295 114 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 114 Y C 1.500 177.376 175.900 -0.040 0.000 1.311 114 Y CA -0.782 57.305 58.100 -0.022 0.000 1.430 114 Y CB -0.083 38.366 38.460 -0.018 0.000 1.339 114 Y HN 0.702 nan 8.280 nan 0.000 0.552 115 G N 0.006 108.938 108.800 0.220 0.000 2.507 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.240 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.240 115 G C 0.405 175.276 174.900 -0.048 0.000 1.119 115 G CA 0.579 45.731 45.100 0.087 0.000 0.664 115 G HN 0.596 nan 8.290 nan 0.000 0.516 116 K N -0.112 120.263 120.400 -0.041 0.000 2.148 116 K HA 0.604 4.924 4.320 -0.000 0.000 0.239 116 K C 0.958 177.506 176.600 -0.087 0.000 1.018 116 K CA -0.632 55.604 56.287 -0.085 0.000 0.923 116 K CB 0.326 32.803 32.500 -0.037 0.000 1.117 116 K HN 0.271 nan 8.250 nan 0.000 0.477 117 H N 0.535 119.620 119.070 0.026 0.000 2.553 117 H HA 0.203 4.759 4.556 -0.000 0.000 0.276 117 H C -0.127 175.210 175.328 0.015 0.000 0.979 117 H CA 0.691 56.753 56.048 0.023 0.000 1.268 117 H CB 0.780 30.555 29.762 0.022 0.000 1.450 117 H HN 0.338 nan 8.280 nan 0.000 0.527 118 K N -0.436 120.041 120.400 0.128 0.000 3.439 118 K HA 0.424 4.744 4.320 -0.000 0.000 0.170 118 K C 0.189 176.808 176.600 0.030 0.000 1.035 118 K CA 0.480 56.808 56.287 0.068 0.000 0.794 118 K CB 1.767 34.303 32.500 0.060 0.000 0.795 118 K HN 0.124 nan 8.250 nan 0.000 0.519 119 A N 0.662 123.487 122.820 0.009 0.000 1.710 119 A HA -0.331 3.989 4.320 -0.000 0.000 0.225 119 A C 1.489 179.060 177.584 -0.022 0.000 0.527 119 A CA 1.838 53.864 52.037 -0.020 0.000 1.123 119 A CB -0.929 18.062 19.000 -0.014 0.000 1.445 119 A HN 0.452 nan 8.150 nan 0.000 0.714 120 R N -1.967 118.533 120.500 -0.001 0.000 2.444 120 R HA 0.183 4.522 4.340 -0.000 0.000 0.201 120 R C 0.945 177.258 176.300 0.023 0.000 0.861 120 R CA -0.097 56.004 56.100 0.001 0.000 1.034 120 R CB 0.142 30.442 30.300 0.001 0.000 1.347 120 R HN 0.410 nan 8.270 nan 0.000 0.659 121 R N 2.879 123.406 120.500 0.044 0.000 2.507 121 R HA 0.120 4.460 4.340 -0.000 0.000 0.341 121 R C -0.990 175.369 176.300 0.098 0.000 0.960 121 R CA 0.280 56.426 56.100 0.076 0.000 1.032 121 R CB 0.058 30.412 30.300 0.091 0.000 0.933 121 R HN 0.137 nan 8.270 nan 0.000 0.418 122 A N 7.668 130.535 122.820 0.078 0.000 2.304 122 A HA 0.538 4.858 4.320 -0.000 0.000 0.301 122 A C -2.021 175.623 177.584 0.100 0.000 1.132 122 A CA -1.488 50.576 52.037 0.045 0.000 0.819 122 A CB 0.419 19.443 19.000 0.039 0.000 1.094 122 A HN 0.610 nan 8.150 nan 0.000 0.492 123 P HA 0.116 nan 4.420 nan 0.000 0.270 123 P C -0.798 176.610 177.300 0.179 0.000 1.223 123 P CA -0.005 63.143 63.100 0.080 0.000 0.785 123 P CB 0.451 32.058 31.700 -0.155 0.000 0.923 124 Q N 1.731 121.650 119.800 0.198 0.000 2.214 124 Q HA 0.500 4.840 4.340 -0.000 0.000 0.251 124 Q C -0.966 175.159 176.000 0.207 0.000 0.936 124 Q CA -0.697 55.204 55.803 0.163 0.000 0.894 124 Q CB 0.969 29.738 28.738 0.051 0.000 1.252 124 Q HN 0.572 nan 8.270 nan 0.000 0.448 125 Y N -1.148 119.167 120.300 0.024 0.000 2.634 125 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 125 Y C 0.349 176.257 175.900 0.014 0.000 1.058 125 Y CA -0.474 57.636 58.100 0.017 0.000 1.081 125 Y CB 1.478 39.944 38.460 0.011 0.000 1.295 125 Y HN 0.777 nan 8.280 nan 0.000 0.487 126 S N -0.127 115.621 115.700 0.080 0.000 2.541 126 S HA 0.106 4.576 4.470 -0.000 0.000 0.219 126 S C 1.058 175.692 174.600 0.057 0.000 1.025 126 S CA 0.690 58.882 58.200 -0.012 0.000 0.917 126 S CB -0.118 63.096 63.200 0.023 0.000 0.859 126 S HN 0.874 nan 8.310 nan 0.000 0.584 127 K N 0.897 121.395 120.400 0.163 0.000 3.548 127 K HA -0.178 4.142 4.320 -0.000 0.000 0.296 127 K C -0.239 176.406 176.600 0.074 0.000 1.324 127 K CA 0.927 57.307 56.287 0.155 0.000 0.976 127 K CB -0.839 31.787 32.500 0.210 0.000 1.294 127 K HN 0.692 nan 8.250 nan 0.000 0.464 128 R N 0.000 120.529 120.500 0.049 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.116 56.100 0.026 0.000 0.921 128 R CB 0.000 30.313 30.300 0.022 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535