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 2uxb_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 0.000 176.567 176.600 -0.055 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 3 Q N -0.028 119.594 119.800 -0.296 0.000 2.313 3 Q HA 0.332 4.672 4.340 -0.000 0.000 0.255 3 Q C -1.935 173.787 176.000 -0.464 0.000 0.944 3 Q CA -0.315 55.364 55.803 -0.208 0.000 0.881 3 Q CB 1.661 30.329 28.738 -0.118 0.000 1.375 3 Q HN 0.148 nan 8.270 nan 0.000 0.422 4 Y N 1.757 122.252 120.300 0.326 0.000 2.358 4 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 4 Y C -1.133 175.004 175.900 0.394 0.000 1.123 4 Y CA -0.780 57.515 58.100 0.325 0.000 1.067 4 Y CB 1.750 40.404 38.460 0.324 0.000 1.230 4 Y HN 0.552 nan 8.280 nan 0.000 0.429 5 Y N 1.874 122.352 120.300 0.297 0.000 2.361 5 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 5 Y C -0.511 175.427 175.900 0.063 0.000 0.965 5 Y CA -1.051 57.138 58.100 0.150 0.000 1.091 5 Y CB 1.857 40.437 38.460 0.199 0.000 1.182 5 Y HN 0.784 nan 8.280 nan 0.000 0.450 6 G N 4.375 113.104 108.800 -0.118 0.000 2.675 6 G HA2 0.367 4.327 3.960 -0.000 0.000 0.297 6 G HA3 0.367 4.327 3.960 -0.000 0.000 0.297 6 G C -0.892 173.820 174.900 -0.314 0.000 1.399 6 G CA -0.585 44.334 45.100 -0.301 0.000 0.981 6 G HN 0.616 nan 8.290 nan 0.000 0.519 7 T N 0.839 115.086 114.554 -0.512 0.000 2.855 7 T HA 0.460 4.810 4.350 -0.000 0.000 0.322 7 T C 0.760 175.427 174.700 -0.055 0.000 1.088 7 T CA 0.622 62.619 62.100 -0.171 0.000 1.104 7 T CB 1.302 70.081 68.868 -0.149 0.000 0.996 7 T HN 0.817 nan 8.240 nan 0.000 0.549 8 G N 1.558 110.364 108.800 0.009 0.000 2.753 8 G HA2 0.568 4.528 3.960 -0.000 0.000 0.282 8 G HA3 0.568 4.528 3.960 -0.000 0.000 0.282 8 G C -0.931 173.984 174.900 0.026 0.000 1.512 8 G CA -0.742 44.366 45.100 0.014 0.000 1.076 8 G HN 0.536 nan 8.290 nan 0.000 0.545 9 R N 1.086 121.597 120.500 0.019 0.000 2.513 9 R HA 0.697 5.037 4.340 -0.000 0.000 0.301 9 R C -0.804 175.508 176.300 0.020 0.000 0.968 9 R CA -1.011 55.103 56.100 0.022 0.000 0.872 9 R CB 2.638 32.948 30.300 0.017 0.000 1.177 9 R HN 0.509 nan 8.270 nan 0.000 0.444 10 R N 1.479 121.992 120.500 0.022 0.000 2.626 10 R HA 0.165 4.505 4.340 -0.000 0.000 0.274 10 R C -0.928 175.379 176.300 0.013 0.000 1.031 10 R CA -0.935 55.175 56.100 0.017 0.000 0.898 10 R CB 0.865 31.178 30.300 0.022 0.000 1.222 10 R HN 0.536 nan 8.270 nan 0.000 0.455 11 K N 2.975 123.379 120.400 0.006 0.000 3.100 11 K HA -0.306 4.014 4.320 -0.000 0.000 0.261 11 K C -0.909 175.695 176.600 0.006 0.000 0.920 11 K CA 1.718 58.006 56.287 0.002 0.000 0.683 11 K CB -0.835 31.663 32.500 -0.003 0.000 1.349 11 K HN 0.841 nan 8.250 nan 0.000 0.473 12 E N -2.244 117.962 120.200 0.010 0.000 2.613 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.161 12 E C -1.449 175.162 176.600 0.020 0.000 1.664 12 E CA 0.843 57.251 56.400 0.014 0.000 0.661 12 E CB -1.348 28.358 29.700 0.010 0.000 1.098 12 E HN 0.666 nan 8.360 nan 0.000 0.364 13 A N 2.580 125.415 122.820 0.025 0.000 2.538 13 A HA 0.441 4.761 4.320 -0.000 0.000 0.293 13 A C -0.207 177.401 177.584 0.039 0.000 1.065 13 A CA -0.158 51.900 52.037 0.035 0.000 0.936 13 A CB 0.710 19.734 19.000 0.039 0.000 1.481 13 A HN 0.852 nan 8.150 nan 0.000 0.394 14 V N 0.161 120.098 119.914 0.039 0.000 2.775 14 V HA 0.865 4.985 4.120 -0.000 0.000 0.299 14 V C 0.345 176.463 176.094 0.040 0.000 1.062 14 V CA 0.245 62.569 62.300 0.041 0.000 1.063 14 V CB 1.307 33.156 31.823 0.043 0.000 0.994 14 V HN 2.143 nan 8.190 nan 0.000 0.483 15 A N 3.976 126.820 122.820 0.039 0.000 2.599 15 A HA 0.718 5.038 4.320 -0.000 0.000 0.281 15 A C -0.229 177.359 177.584 0.006 0.000 1.137 15 A CA -0.879 51.168 52.037 0.017 0.000 0.767 15 A CB 0.722 19.743 19.000 0.034 0.000 1.266 15 A HN 0.893 nan 8.150 nan 0.000 0.420 16 R N 0.167 120.630 120.500 -0.061 0.000 2.537 16 R HA 0.456 4.796 4.340 -0.000 0.000 0.280 16 R C -0.379 175.665 176.300 -0.426 0.000 1.058 16 R CA 0.340 56.326 56.100 -0.190 0.000 1.057 16 R CB 0.683 30.660 30.300 -0.539 0.000 0.973 16 R HN 0.408 nan 8.270 nan 0.000 0.438 17 V N 4.535 124.232 119.914 -0.363 0.000 2.525 17 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 17 V C -0.855 175.033 176.094 -0.345 0.000 1.034 17 V CA -0.793 61.307 62.300 -0.333 0.000 0.863 17 V CB 1.024 32.803 31.823 -0.073 0.000 0.999 17 V HN 0.526 nan 8.190 nan 0.000 0.423 18 F N 5.178 125.231 119.950 0.172 0.000 2.563 18 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 18 F C -0.251 175.692 175.800 0.239 0.000 1.076 18 F CA -1.113 57.031 58.000 0.240 0.000 0.921 18 F CB 2.107 41.254 39.000 0.245 0.000 1.209 18 F HN 0.440 nan 8.300 nan 0.000 0.462 19 L N 0.419 121.939 121.223 0.495 0.000 2.614 19 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 19 L C -1.323 175.848 176.870 0.501 0.000 0.940 19 L CA -1.012 54.080 54.840 0.420 0.000 0.903 19 L CB 1.896 44.143 42.059 0.313 0.000 1.306 19 L HN 0.511 nan 8.230 nan 0.000 0.410 20 R N 2.422 123.103 120.500 0.301 0.000 2.598 20 R HA 0.752 5.092 4.340 -0.000 0.000 0.279 20 R C -2.499 173.712 176.300 -0.149 0.000 0.984 20 R CA -1.915 54.273 56.100 0.146 0.000 0.999 20 R CB 0.829 31.183 30.300 0.088 0.000 1.114 20 R HN 0.383 nan 8.270 nan 0.000 0.493 21 P HA 0.219 nan 4.420 nan 0.000 0.271 21 P C 0.075 177.207 177.300 -0.279 0.000 1.238 21 P CA 0.462 63.191 63.100 -0.618 0.000 0.794 21 P CB 0.596 32.031 31.700 -0.442 0.000 0.959 22 G N -0.666 107.994 108.800 -0.233 0.000 2.460 22 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.207 22 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.207 22 G C -0.210 174.649 174.900 -0.069 0.000 1.170 22 G CA -0.283 44.749 45.100 -0.112 0.000 1.151 22 G HN 0.713 nan 8.290 nan 0.000 0.575 23 N N 0.509 119.186 118.700 -0.038 0.000 2.255 23 N HA 0.388 5.128 4.740 -0.000 0.000 0.253 23 N C 1.479 176.984 175.510 -0.008 0.000 1.313 23 N CA 0.515 53.554 53.050 -0.019 0.000 0.912 23 N CB 0.346 38.826 38.487 -0.012 0.000 1.145 23 N HN 0.998 nan 8.380 nan 0.000 0.511 24 G N -0.404 108.391 108.800 -0.008 0.000 3.277 24 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.243 24 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.243 24 G C -0.447 174.438 174.900 -0.024 0.000 1.107 24 G CA -0.308 44.782 45.100 -0.016 0.000 0.771 24 G HN 0.637 nan 8.290 nan 0.000 0.544 25 K N 1.113 121.511 120.400 -0.003 0.000 2.320 25 K HA 0.194 4.514 4.320 -0.000 0.000 0.273 25 K C -0.712 175.896 176.600 0.013 0.000 1.146 25 K CA -0.127 56.165 56.287 0.009 0.000 1.144 25 K CB 0.603 33.114 32.500 0.017 0.000 0.878 25 K HN -0.077 nan 8.250 nan 0.000 0.458 26 V N 3.506 123.413 119.914 -0.011 0.000 2.427 26 V HA 0.174 4.294 4.120 -0.000 0.000 0.286 26 V C 0.645 176.765 176.094 0.043 0.000 1.034 26 V CA -0.743 61.544 62.300 -0.021 0.000 0.893 26 V CB 1.371 33.076 31.823 -0.197 0.000 0.982 26 V HN 0.936 nan 8.190 nan 0.000 0.452 27 T N 2.081 116.677 114.554 0.071 0.000 2.928 27 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 27 T C -0.715 173.967 174.700 -0.030 0.000 1.008 27 T CA -0.624 61.518 62.100 0.070 0.000 1.057 27 T CB 1.684 70.676 68.868 0.207 0.000 1.018 27 T HN 0.395 nan 8.240 nan 0.000 0.493 28 V N 3.620 123.463 119.914 -0.119 0.000 2.509 28 V HA 0.386 4.506 4.120 -0.000 0.000 0.289 28 V C 0.480 176.310 176.094 -0.440 0.000 1.026 28 V CA -0.759 61.374 62.300 -0.278 0.000 0.872 28 V CB 0.507 32.127 31.823 -0.338 0.000 1.017 28 V HN 1.158 nan 8.190 nan 0.000 0.436 29 N N 3.691 122.166 118.700 -0.375 0.000 2.681 29 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 29 N C 0.914 176.297 175.510 -0.212 0.000 1.133 29 N CA 2.443 55.301 53.050 -0.319 0.000 0.732 29 N CB -0.654 37.561 38.487 -0.453 0.000 1.107 29 N HN 1.560 nan 8.380 nan 0.000 0.559 30 G N -1.874 106.841 108.800 -0.142 0.000 2.992 30 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.229 30 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.229 30 G C -0.477 174.397 174.900 -0.043 0.000 1.969 30 G CA -0.001 45.076 45.100 -0.038 0.000 1.603 30 G HN 0.589 nan 8.290 nan 0.000 0.573 31 Q N 1.586 121.344 119.800 -0.070 0.000 2.410 31 Q HA 0.208 4.548 4.340 -0.000 0.000 0.329 31 Q C 0.163 176.148 176.000 -0.024 0.000 1.211 31 Q CA 0.789 56.580 55.803 -0.021 0.000 1.015 31 Q CB 0.429 29.191 28.738 0.040 0.000 1.276 31 Q HN 0.573 nan 8.270 nan 0.000 0.436 32 D N -0.505 119.906 120.400 0.018 0.000 2.393 32 D HA -0.031 4.609 4.640 -0.000 0.000 0.246 32 D C 0.375 176.703 176.300 0.048 0.000 1.275 32 D CA -0.092 53.935 54.000 0.045 0.000 0.979 32 D CB 0.532 41.365 40.800 0.056 0.000 1.101 32 D HN 0.347 nan 8.370 nan 0.000 0.505 33 F N 1.313 121.204 119.950 -0.098 0.000 1.999 33 F HA -0.088 4.439 4.527 -0.000 0.000 0.293 33 F C 2.043 177.776 175.800 -0.113 0.000 1.173 33 F CA 1.482 59.382 58.000 -0.167 0.000 1.162 33 F CB -0.714 38.222 39.000 -0.106 0.000 0.981 33 F HN 0.455 nan 8.300 nan 0.000 0.479 34 N N 0.025 118.750 118.700 0.042 0.000 2.651 34 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 34 N C 1.207 176.698 175.510 -0.031 0.000 1.149 34 N CA 0.671 53.706 53.050 -0.025 0.000 0.933 34 N CB -0.130 38.401 38.487 0.073 0.000 0.974 34 N HN 0.392 nan 8.380 nan 0.000 0.448 35 E N -0.053 120.129 120.200 -0.029 0.000 2.216 35 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 35 E C 1.311 177.923 176.600 0.021 0.000 0.973 35 E CA 0.485 56.889 56.400 0.007 0.000 0.851 35 E CB -0.006 29.712 29.700 0.031 0.000 0.804 35 E HN 0.322 nan 8.360 nan 0.000 0.477 36 Y N -0.571 119.586 120.300 -0.238 0.000 2.436 36 Y HA 0.278 4.828 4.550 -0.000 0.000 0.288 36 Y C -0.023 175.862 175.900 -0.026 0.000 1.112 36 Y CA 0.480 58.439 58.100 -0.234 0.000 1.220 36 Y CB 0.484 38.661 38.460 -0.470 0.000 1.073 36 Y HN -0.094 nan 8.280 nan 0.000 0.552 37 F N 2.282 122.084 119.950 -0.246 0.000 2.344 37 F HA 0.320 4.847 4.527 -0.000 0.000 0.344 37 F C -0.229 175.441 175.800 -0.217 0.000 1.140 37 F CA -0.816 56.997 58.000 -0.311 0.000 1.256 37 F CB 0.095 38.826 39.000 -0.449 0.000 1.573 37 F HN -0.179 nan 8.300 nan 0.000 0.547 38 Q N 1.183 120.987 119.800 0.007 0.000 2.322 38 Q HA 0.343 4.683 4.340 -0.000 0.000 0.256 38 Q C 1.006 176.992 176.000 -0.024 0.000 0.960 38 Q CA 0.117 55.913 55.803 -0.013 0.000 0.934 38 Q CB 1.763 30.488 28.738 -0.021 0.000 1.200 38 Q HN 0.933 nan 8.270 nan 0.000 0.435 39 G N 2.554 111.345 108.800 -0.015 0.000 2.245 39 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 39 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 39 G C 0.250 175.129 174.900 -0.035 0.000 0.985 39 G CA -0.153 44.935 45.100 -0.021 0.000 0.625 39 G HN 0.571 nan 8.290 nan 0.000 0.536 40 L N 2.394 123.586 121.223 -0.052 0.000 2.384 40 L HA 0.227 4.567 4.340 -0.000 0.000 0.258 40 L C 2.236 179.066 176.870 -0.067 0.000 1.266 40 L CA -0.599 54.184 54.840 -0.094 0.000 1.162 40 L CB 0.325 42.271 42.059 -0.187 0.000 1.375 40 L HN 0.039 nan 8.230 nan 0.000 0.420 41 V N 0.612 120.504 119.914 -0.036 0.000 2.357 41 V HA -0.368 3.752 4.120 -0.000 0.000 0.257 41 V C 2.641 178.733 176.094 -0.004 0.000 1.082 41 V CA 1.716 64.011 62.300 -0.007 0.000 1.078 41 V CB -0.794 31.025 31.823 -0.006 0.000 0.663 41 V HN 0.797 nan 8.190 nan 0.000 0.455 42 R N 0.285 120.758 120.500 -0.044 0.000 2.113 42 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 42 R C 2.511 178.802 176.300 -0.014 0.000 1.142 42 R CA 1.891 57.963 56.100 -0.047 0.000 0.953 42 R CB -1.338 28.895 30.300 -0.111 0.000 0.860 42 R HN 0.591 nan 8.270 nan 0.000 0.438 43 A N 1.010 123.791 122.820 -0.066 0.000 1.893 43 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 43 A C 2.467 180.259 177.584 0.347 0.000 1.309 43 A CA 2.828 54.934 52.037 0.115 0.000 0.681 43 A CB -1.183 17.907 19.000 0.150 0.000 0.842 43 A HN 0.165 nan 8.150 nan 0.000 0.468 44 V N -0.298 119.773 119.914 0.262 0.000 2.357 44 V HA -0.387 3.733 4.120 -0.000 0.000 0.257 44 V C 2.962 179.158 176.094 0.170 0.000 1.082 44 V CA 2.614 65.058 62.300 0.240 0.000 1.078 44 V CB -1.615 30.288 31.823 0.134 0.000 0.663 44 V HN 0.766 nan 8.190 nan 0.000 0.455 45 A N -0.008 122.891 122.820 0.131 0.000 1.865 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 45 A C 2.525 180.150 177.584 0.068 0.000 1.191 45 A CA 2.454 54.546 52.037 0.091 0.000 0.623 45 A CB -1.095 17.963 19.000 0.096 0.000 0.826 45 A HN 0.745 nan 8.150 nan 0.000 0.444 46 A N -0.254 122.652 122.820 0.144 0.000 2.001 46 A HA -0.200 4.120 4.320 -0.000 0.000 0.224 46 A C 1.664 179.234 177.584 -0.023 0.000 1.203 46 A CA 1.881 53.996 52.037 0.130 0.000 0.667 46 A CB -0.859 18.351 19.000 0.349 0.000 0.823 46 A HN 0.584 nan 8.150 nan 0.000 0.473 47 L N -0.958 120.233 121.223 -0.052 0.000 2.805 47 L HA 0.178 4.518 4.340 -0.000 0.000 0.237 47 L C 1.559 178.301 176.870 -0.214 0.000 1.252 47 L CA 0.118 54.851 54.840 -0.177 0.000 1.064 47 L CB -0.092 41.840 42.059 -0.212 0.000 1.361 47 L HN 0.330 nan 8.230 nan 0.000 0.474 48 E N 1.674 121.694 120.200 -0.299 0.000 2.190 48 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 48 E C -0.614 175.599 176.600 -0.645 0.000 0.978 48 E CA 0.425 56.569 56.400 -0.426 0.000 0.839 48 E CB -0.468 28.954 29.700 -0.463 0.000 0.787 48 E HN 0.233 nan 8.360 nan 0.000 0.473 49 P HA -0.141 nan 4.420 nan 0.000 0.223 49 P C 1.106 178.167 177.300 -0.398 0.000 1.144 49 P CA 0.965 63.693 63.100 -0.620 0.000 0.783 49 P CB 0.099 31.529 31.700 -0.450 0.000 0.771 50 L N -0.547 120.466 121.223 -0.350 0.000 2.102 50 L HA 0.032 4.372 4.340 -0.000 0.000 0.202 50 L C 2.220 178.947 176.870 -0.237 0.000 1.076 50 L CA 0.929 55.593 54.840 -0.293 0.000 0.761 50 L CB -0.668 41.246 42.059 -0.241 0.000 0.921 50 L HN -0.154 nan 8.230 nan 0.000 0.444 51 R N 0.367 120.743 120.500 -0.207 0.000 2.845 51 R HA 0.023 4.363 4.340 -0.000 0.000 0.220 51 R C 1.087 177.308 176.300 -0.132 0.000 1.528 51 R CA 0.365 56.380 56.100 -0.142 0.000 1.374 51 R CB -0.138 30.098 30.300 -0.108 0.000 1.104 51 R HN 0.332 nan 8.270 nan 0.000 0.510 52 A N -0.756 121.959 122.820 -0.175 0.000 1.964 52 A HA 0.074 4.394 4.320 -0.000 0.000 0.198 52 A C 1.528 179.005 177.584 -0.178 0.000 1.599 52 A CA -0.039 51.911 52.037 -0.145 0.000 0.968 52 A CB 0.540 19.444 19.000 -0.159 0.000 1.029 52 A HN 0.159 nan 8.150 nan 0.000 0.508 53 V N 0.608 120.353 119.914 -0.282 0.000 3.650 53 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 53 V C -0.384 175.591 176.094 -0.199 0.000 1.281 53 V CA 0.656 62.748 62.300 -0.347 0.000 1.120 53 V CB -0.613 30.780 31.823 -0.715 0.000 0.856 53 V HN 0.582 nan 8.190 nan 0.000 0.443 54 D N -0.004 120.300 120.400 -0.160 0.000 2.823 54 D HA -0.122 4.518 4.640 -0.000 0.000 0.248 54 D C 0.532 176.791 176.300 -0.068 0.000 1.076 54 D CA 0.871 54.816 54.000 -0.092 0.000 0.760 54 D CB -1.003 39.766 40.800 -0.052 0.000 1.065 54 D HN 0.512 nan 8.370 nan 0.000 0.432 55 A N -0.046 122.717 122.820 -0.095 0.000 3.469 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.198 55 A C 1.807 179.374 177.584 -0.029 0.000 2.008 55 A CA 0.898 52.920 52.037 -0.026 0.000 1.746 55 A CB -0.164 18.796 19.000 -0.067 0.000 1.237 55 A HN 0.683 nan 8.150 nan 0.000 0.358 56 L N -2.981 118.213 121.223 -0.048 0.000 3.246 56 L HA -0.258 4.082 4.340 -0.000 0.000 0.368 56 L C 1.273 178.129 176.870 -0.023 0.000 3.893 56 L CA 1.610 56.416 54.840 -0.057 0.000 1.714 56 L CB -1.338 40.685 42.059 -0.061 0.000 3.108 56 L HN 0.835 nan 8.230 nan 0.000 0.819 57 G N -1.376 107.418 108.800 -0.009 0.000 3.690 57 G HA2 0.247 4.207 3.960 -0.000 0.000 0.283 57 G HA3 0.247 4.207 3.960 -0.000 0.000 0.283 57 G C 0.943 175.843 174.900 -0.001 0.000 1.057 57 G CA 0.053 45.149 45.100 -0.006 0.000 0.821 57 G HN 0.204 nan 8.290 nan 0.000 0.526 58 R N -0.572 119.947 120.500 0.032 0.000 2.221 58 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 58 R C -0.616 175.661 176.300 -0.039 0.000 0.956 58 R CA 0.091 56.207 56.100 0.027 0.000 1.064 58 R CB 0.222 30.593 30.300 0.118 0.000 1.049 58 R HN 0.284 nan 8.270 nan 0.000 0.534 59 F N 1.207 121.090 119.950 -0.111 0.000 2.529 59 F HA 0.317 4.844 4.527 -0.000 0.000 0.320 59 F C 0.254 176.012 175.800 -0.071 0.000 1.118 59 F CA -1.127 56.809 58.000 -0.107 0.000 0.915 59 F CB 1.593 40.491 39.000 -0.169 0.000 1.161 59 F HN -0.263 nan 8.300 nan 0.000 0.445 60 D N 1.873 122.329 120.400 0.093 0.000 2.354 60 D HA 0.582 5.222 4.640 -0.000 0.000 0.247 60 D C -0.652 175.727 176.300 0.132 0.000 1.138 60 D CA -0.023 54.021 54.000 0.074 0.000 0.958 60 D CB 1.823 42.652 40.800 0.048 0.000 1.144 60 D HN 0.553 nan 8.370 nan 0.000 0.458 61 A N 1.597 124.477 122.820 0.101 0.000 2.414 61 A HA 0.265 4.585 4.320 -0.000 0.000 0.286 61 A C -1.618 176.072 177.584 0.176 0.000 1.073 61 A CA -0.672 51.436 52.037 0.119 0.000 0.727 61 A CB 0.715 19.714 19.000 -0.001 0.000 1.215 61 A HN 0.476 nan 8.150 nan 0.000 0.430 62 Y N 4.394 124.774 120.300 0.133 0.000 2.595 62 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 62 Y C -0.762 175.249 175.900 0.185 0.000 0.996 62 Y CA -1.093 57.103 58.100 0.160 0.000 1.260 62 Y CB 0.197 38.785 38.460 0.212 0.000 1.108 62 Y HN 0.533 nan 8.280 nan 0.000 0.509 63 I N 4.897 125.314 120.570 -0.255 0.000 2.493 63 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 63 I C -0.337 175.511 176.117 -0.449 0.000 0.998 63 I CA -0.634 60.478 61.300 -0.314 0.000 1.137 63 I CB 2.075 39.990 38.000 -0.141 0.000 1.310 63 I HN 0.440 nan 8.210 nan 0.000 0.445 64 T N 5.080 119.405 114.554 -0.381 0.000 3.103 64 T HA 0.275 4.625 4.350 -0.000 0.000 0.352 64 T C -0.889 173.713 174.700 -0.163 0.000 1.048 64 T CA -0.281 61.642 62.100 -0.296 0.000 1.175 64 T CB 1.170 69.861 68.868 -0.295 0.000 1.029 64 T HN 0.331 nan 8.240 nan 0.000 0.498 65 V N 4.826 124.674 119.914 -0.110 0.000 2.667 65 V HA 0.990 5.110 4.120 -0.000 0.000 0.308 65 V C -1.447 174.652 176.094 0.009 0.000 1.048 65 V CA -0.778 61.509 62.300 -0.021 0.000 0.928 65 V CB 1.541 33.392 31.823 0.047 0.000 1.004 65 V HN 0.849 nan 8.190 nan 0.000 0.444 66 R N 4.251 124.774 120.500 0.037 0.000 2.563 66 R HA 0.689 5.029 4.340 -0.000 0.000 0.262 66 R C -0.652 175.683 176.300 0.058 0.000 1.128 66 R CA -0.111 56.024 56.100 0.058 0.000 0.969 66 R CB 0.990 31.311 30.300 0.036 0.000 1.251 66 R HN 2.140 nan 8.270 nan 0.000 0.442 67 G N 0.540 109.381 108.800 0.068 0.000 3.160 67 G HA2 0.436 4.396 3.960 -0.000 0.000 0.573 67 G HA3 0.436 4.396 3.960 -0.000 0.000 0.573 67 G C 0.251 175.180 174.900 0.047 0.000 1.286 67 G CA 0.143 45.273 45.100 0.051 0.000 1.151 67 G HN 1.668 nan 8.290 nan 0.000 0.555 68 G N 0.508 109.331 108.800 0.038 0.000 3.035 68 G HA2 0.574 4.534 3.960 -0.000 0.000 0.242 68 G HA3 0.574 4.534 3.960 -0.000 0.000 0.242 68 G C 1.079 175.992 174.900 0.021 0.000 1.524 68 G CA 1.243 46.359 45.100 0.026 0.000 1.038 68 G HN 2.878 nan 8.290 nan 0.000 0.561 69 G N -1.391 107.418 108.800 0.014 0.000 2.673 69 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 69 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 69 G C 0.152 175.029 174.900 -0.037 0.000 1.450 69 G CA 0.625 45.719 45.100 -0.010 0.000 0.837 69 G HN 0.709 nan 8.290 nan 0.000 0.505 70 K N 0.402 120.747 120.400 -0.092 0.000 2.163 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 70 K C 2.714 179.163 176.600 -0.252 0.000 1.048 70 K CA 2.267 58.418 56.287 -0.226 0.000 0.928 70 K CB -0.294 32.002 32.500 -0.340 0.000 0.716 70 K HN 0.384 nan 8.250 nan 0.000 0.459 71 S N -0.494 115.112 115.700 -0.157 0.000 2.363 71 S HA -0.145 4.325 4.470 -0.000 0.000 0.218 71 S C 2.124 176.675 174.600 -0.081 0.000 1.035 71 S CA 1.520 59.647 58.200 -0.122 0.000 1.043 71 S CB -1.070 62.085 63.200 -0.075 0.000 0.986 71 S HN 0.573 nan 8.310 nan 0.000 0.423 72 G N 1.463 110.238 108.800 -0.041 0.000 2.446 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 72 G C 1.357 176.268 174.900 0.019 0.000 1.168 72 G CA 0.829 45.926 45.100 -0.006 0.000 0.771 72 G HN 0.526 nan 8.290 nan 0.000 0.551 73 Q N -0.038 119.779 119.800 0.028 0.000 2.077 73 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 73 Q C 2.580 178.656 176.000 0.127 0.000 0.989 73 Q CA 1.120 56.989 55.803 0.109 0.000 0.853 73 Q CB -0.298 28.554 28.738 0.189 0.000 0.907 73 Q HN 0.519 nan 8.270 nan 0.000 0.418 74 I N 1.006 121.565 120.570 -0.019 0.000 2.850 74 I HA -0.218 3.952 4.170 -0.000 0.000 0.266 74 I C 1.310 177.472 176.117 0.076 0.000 1.257 74 I CA 0.842 62.135 61.300 -0.012 0.000 1.465 74 I CB -0.138 37.704 38.000 -0.263 0.000 1.091 74 I HN 0.191 nan 8.210 nan 0.000 0.467 75 D N 0.373 120.805 120.400 0.054 0.000 2.394 75 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 75 D C 2.241 178.585 176.300 0.074 0.000 0.990 75 D CA 0.797 54.837 54.000 0.067 0.000 0.902 75 D CB 0.309 41.134 40.800 0.042 0.000 1.038 75 D HN 0.229 nan 8.370 nan 0.000 0.499 76 A N 1.390 124.251 122.820 0.069 0.000 1.933 76 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 76 A C 2.220 179.841 177.584 0.063 0.000 1.175 76 A CA 0.794 52.867 52.037 0.059 0.000 0.628 76 A CB -0.676 18.359 19.000 0.058 0.000 0.814 76 A HN 0.148 nan 8.150 nan 0.000 0.444 77 I N -0.744 119.885 120.570 0.098 0.000 2.493 77 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 77 I C 2.403 178.555 176.117 0.058 0.000 1.160 77 I CA 1.441 62.800 61.300 0.099 0.000 1.445 77 I CB -0.148 37.983 38.000 0.218 0.000 1.086 77 I HN 0.358 nan 8.210 nan 0.000 0.433 78 K N 1.086 121.530 120.400 0.074 0.000 2.365 78 K HA -0.096 4.224 4.320 -0.000 0.000 0.199 78 K C 1.939 178.567 176.600 0.047 0.000 1.045 78 K CA 0.689 57.009 56.287 0.055 0.000 0.962 78 K CB 0.258 32.833 32.500 0.126 0.000 0.759 78 K HN 0.297 nan 8.250 nan 0.000 0.469 79 L N -0.437 120.812 121.223 0.043 0.000 1.995 79 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 79 L C 2.412 179.277 176.870 -0.008 0.000 1.098 79 L CA 1.292 56.148 54.840 0.028 0.000 0.762 79 L CB -1.008 41.062 42.059 0.019 0.000 0.900 79 L HN 0.351 nan 8.230 nan 0.000 0.441 80 G N 0.720 109.509 108.800 -0.019 0.000 2.631 80 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 80 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 80 G C 1.350 176.217 174.900 -0.055 0.000 1.214 80 G CA 1.269 46.349 45.100 -0.034 0.000 0.785 80 G HN 0.411 nan 8.290 nan 0.000 0.596 81 I N 1.597 122.121 120.570 -0.077 0.000 3.185 81 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 81 I C 2.289 178.301 176.117 -0.174 0.000 1.323 81 I CA 0.673 61.888 61.300 -0.141 0.000 1.392 81 I CB -0.142 37.764 38.000 -0.157 0.000 1.063 81 I HN 0.334 nan 8.210 nan 0.000 0.525 82 A N -0.178 122.578 122.820 -0.108 0.000 2.263 82 A HA 0.197 4.517 4.320 -0.000 0.000 0.200 82 A C 2.115 179.684 177.584 -0.026 0.000 1.428 82 A CA -0.296 51.693 52.037 -0.080 0.000 1.050 82 A CB 0.252 19.242 19.000 -0.017 0.000 1.226 82 A HN 0.154 nan 8.150 nan 0.000 0.501 83 R N -0.048 120.438 120.500 -0.024 0.000 2.033 83 R HA 0.241 4.581 4.340 -0.000 0.000 0.219 83 R C 2.468 178.771 176.300 0.006 0.000 1.223 83 R CA 0.996 57.089 56.100 -0.011 0.000 0.971 83 R CB -0.517 29.758 30.300 -0.041 0.000 0.855 83 R HN 0.322 nan 8.270 nan 0.000 0.452 84 A N 1.951 124.772 122.820 0.003 0.000 1.958 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 84 A C 2.062 179.693 177.584 0.078 0.000 1.178 84 A CA 1.361 53.448 52.037 0.082 0.000 0.642 84 A CB -0.637 18.449 19.000 0.143 0.000 0.816 84 A HN 0.279 nan 8.150 nan 0.000 0.453 85 L N -0.514 120.686 121.223 -0.039 0.000 2.551 85 L HA -0.062 4.278 4.340 -0.000 0.000 0.230 85 L C 1.629 178.586 176.870 0.145 0.000 1.163 85 L CA 1.604 56.367 54.840 -0.127 0.000 0.826 85 L CB -0.211 41.689 42.059 -0.265 0.000 0.943 85 L HN 0.148 nan 8.230 nan 0.000 0.452 86 V N -1.559 118.451 119.914 0.161 0.000 3.635 86 V HA 0.032 4.152 4.120 -0.000 0.000 0.266 86 V C 1.984 178.157 176.094 0.132 0.000 1.316 86 V CA 0.687 63.111 62.300 0.206 0.000 1.060 86 V CB 0.294 32.203 31.823 0.143 0.000 0.820 86 V HN 0.480 nan 8.190 nan 0.000 0.447 87 Q N -0.588 119.305 119.800 0.154 0.000 2.472 87 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 87 Q C 1.883 178.040 176.000 0.263 0.000 0.958 87 Q CA 1.056 56.958 55.803 0.165 0.000 0.932 87 Q CB 0.094 28.937 28.738 0.175 0.000 1.007 87 Q HN 0.807 nan 8.270 nan 0.000 0.508 88 Y N 0.216 120.587 120.300 0.118 0.000 2.314 88 Y HA 0.065 4.615 4.550 -0.000 0.000 0.294 88 Y C -0.081 175.806 175.900 -0.020 0.000 1.119 88 Y CA 1.014 59.147 58.100 0.056 0.000 1.179 88 Y CB 0.543 38.818 38.460 -0.309 0.000 1.025 88 Y HN 0.068 nan 8.280 nan 0.000 0.541 89 N N 0.609 119.224 118.700 -0.142 0.000 2.793 89 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 89 N C -2.654 172.630 175.510 -0.378 0.000 1.308 89 N CA -1.987 50.772 53.050 -0.485 0.000 0.781 89 N CB 1.245 39.117 38.487 -1.025 0.000 1.439 89 N HN -0.111 nan 8.380 nan 0.000 0.562 90 P HA -0.065 nan 4.420 nan 0.000 0.234 90 P C -0.367 176.882 177.300 -0.085 0.000 1.162 90 P CA 0.890 63.941 63.100 -0.082 0.000 0.759 90 P CB 0.254 31.924 31.700 -0.050 0.000 0.813 91 D N -1.190 119.096 120.400 -0.189 0.000 3.123 91 D HA 0.076 4.716 4.640 -0.000 0.000 0.305 91 D C 0.176 176.480 176.300 0.006 0.000 1.373 91 D CA -0.616 53.326 54.000 -0.096 0.000 0.889 91 D CB -0.166 40.570 40.800 -0.107 0.000 1.070 91 D HN 0.220 nan 8.370 nan 0.000 0.494 92 Y N -0.490 119.827 120.300 0.029 0.000 2.452 92 Y HA 0.172 4.722 4.550 -0.000 0.000 0.262 92 Y C 2.266 178.179 175.900 0.022 0.000 1.089 92 Y CA -0.476 57.640 58.100 0.027 0.000 1.262 92 Y CB 0.799 39.275 38.460 0.026 0.000 1.236 92 Y HN -0.081 nan 8.280 nan 0.000 0.512 93 R N 0.812 121.419 120.500 0.178 0.000 2.159 93 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 93 R C 2.283 178.635 176.300 0.086 0.000 1.131 93 R CA 0.979 57.144 56.100 0.107 0.000 0.982 93 R CB -0.315 30.028 30.300 0.072 0.000 0.868 93 R HN 0.236 nan 8.270 nan 0.000 0.453 94 A N 1.117 123.993 122.820 0.093 0.000 2.084 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 94 A C 1.477 179.098 177.584 0.062 0.000 1.161 94 A CA 1.462 53.541 52.037 0.070 0.000 0.653 94 A CB 0.075 19.120 19.000 0.075 0.000 0.802 94 A HN 0.057 nan 8.150 nan 0.000 0.457 95 K N -2.052 118.391 120.400 0.072 0.000 2.533 95 K HA 0.335 4.655 4.320 -0.000 0.000 0.202 95 K C 0.306 176.941 176.600 0.057 0.000 1.096 95 K CA -0.067 56.250 56.287 0.050 0.000 1.056 95 K CB 0.645 33.164 32.500 0.031 0.000 0.890 95 K HN 0.360 nan 8.250 nan 0.000 0.552 96 L N 0.124 121.391 121.223 0.074 0.000 2.749 96 L HA 0.250 4.590 4.340 -0.000 0.000 0.242 96 L C 1.733 178.659 176.870 0.095 0.000 1.103 96 L CA 0.852 55.754 54.840 0.104 0.000 0.906 96 L CB 0.342 42.457 42.059 0.094 0.000 1.228 96 L HN -0.189 nan 8.230 nan 0.000 0.517 97 K N 0.552 120.983 120.400 0.053 0.000 2.021 97 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 97 K C -0.669 175.921 176.600 -0.017 0.000 1.047 97 K CA 1.086 57.384 56.287 0.017 0.000 0.943 97 K CB -1.185 31.325 32.500 0.016 0.000 0.725 97 K HN 0.130 nan 8.250 nan 0.000 0.439 98 P HA -0.112 nan 4.420 nan 0.000 0.227 98 P C 0.902 178.162 177.300 -0.066 0.000 1.145 98 P CA 0.830 63.913 63.100 -0.028 0.000 0.769 98 P CB 0.183 31.880 31.700 -0.006 0.000 0.769 99 L N -3.104 118.072 121.223 -0.080 0.000 2.357 99 L HA 0.274 4.614 4.340 -0.000 0.000 0.211 99 L C 1.812 178.388 176.870 -0.490 0.000 1.075 99 L CA 1.586 56.287 54.840 -0.231 0.000 0.830 99 L CB -1.743 40.332 42.059 0.026 0.000 0.996 99 L HN 0.141 nan 8.230 nan 0.000 0.467 100 G N -0.007 108.633 108.800 -0.266 0.000 2.143 100 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 100 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 100 G C 0.690 175.445 174.900 -0.241 0.000 0.991 100 G CA 0.370 45.331 45.100 -0.232 0.000 0.689 100 G HN 0.337 nan 8.290 nan 0.000 0.522 101 F N -0.098 119.841 119.950 -0.018 0.000 2.771 101 F HA 0.254 4.781 4.527 -0.000 0.000 0.299 101 F C 1.473 177.260 175.800 -0.021 0.000 1.177 101 F CA 0.646 58.634 58.000 -0.021 0.000 1.450 101 F CB 0.182 39.163 39.000 -0.030 0.000 1.114 101 F HN 0.262 nan 8.300 nan 0.000 0.587 102 L N -1.365 119.915 121.223 0.094 0.000 3.030 102 L HA 0.479 4.819 4.340 -0.000 0.000 0.252 102 L C -0.522 176.359 176.870 0.017 0.000 1.316 102 L CA -0.434 54.440 54.840 0.057 0.000 0.975 102 L CB -0.416 41.676 42.059 0.055 0.000 1.357 102 L HN -0.246 nan 8.230 nan 0.000 0.534 103 T N -0.062 114.497 114.554 0.008 0.000 3.187 103 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 103 T C -0.132 174.566 174.700 -0.003 0.000 0.951 103 T CA -0.546 61.549 62.100 -0.008 0.000 1.049 103 T CB 1.625 70.475 68.868 -0.030 0.000 1.015 103 T HN 0.251 nan 8.240 nan 0.000 0.461 104 R N 2.326 122.825 120.500 -0.001 0.000 2.740 104 R HA -0.009 4.331 4.340 -0.000 0.000 0.263 104 R C -0.283 176.015 176.300 -0.003 0.000 0.997 104 R CA 0.408 56.508 56.100 0.001 0.000 1.108 104 R CB 0.262 30.561 30.300 -0.002 0.000 0.969 104 R HN 0.617 nan 8.270 nan 0.000 0.431 105 D N 2.153 122.552 120.400 -0.001 0.000 2.441 105 D HA 0.238 4.878 4.640 -0.000 0.000 0.231 105 D C 0.260 176.556 176.300 -0.005 0.000 1.073 105 D CA -0.109 53.887 54.000 -0.006 0.000 0.850 105 D CB 1.414 42.211 40.800 -0.004 0.000 1.062 105 D HN 0.548 nan 8.370 nan 0.000 0.524 106 A N 4.736 127.551 122.820 -0.008 0.000 2.067 106 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 106 A C 1.162 178.741 177.584 -0.008 0.000 1.158 106 A CA 0.411 52.443 52.037 -0.008 0.000 0.661 106 A CB -0.074 18.921 19.000 -0.009 0.000 0.801 106 A HN 0.551 nan 8.150 nan 0.000 0.452 107 R N 0.191 120.685 120.500 -0.010 0.000 2.488 107 R HA 0.242 4.582 4.340 -0.000 0.000 0.317 107 R C -0.834 175.461 176.300 -0.009 0.000 0.941 107 R CA 0.234 56.328 56.100 -0.010 0.000 1.076 107 R CB -0.019 30.274 30.300 -0.012 0.000 0.917 107 R HN 0.221 nan 8.270 nan 0.000 0.407 108 V N 2.187 122.096 119.914 -0.009 0.000 3.165 108 V HA 0.246 4.366 4.120 -0.000 0.000 0.309 108 V C -0.070 176.019 176.094 -0.009 0.000 1.267 108 V CA -1.202 61.094 62.300 -0.008 0.000 1.067 108 V CB 1.984 33.804 31.823 -0.006 0.000 1.082 108 V HN 0.536 nan 8.190 nan 0.000 0.451 109 V N -0.761 119.149 119.914 -0.007 0.000 2.485 109 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 109 V C 0.125 176.213 176.094 -0.010 0.000 1.022 109 V CA -0.048 62.247 62.300 -0.008 0.000 1.067 109 V CB 0.119 31.939 31.823 -0.006 0.000 0.967 109 V HN 0.910 nan 8.190 nan 0.000 0.479 110 E N 4.428 124.620 120.200 -0.012 0.000 2.316 110 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 110 E C 0.610 177.198 176.600 -0.019 0.000 1.029 110 E CA -0.652 55.737 56.400 -0.017 0.000 0.871 110 E CB 0.667 30.357 29.700 -0.017 0.000 1.022 110 E HN 0.905 nan 8.360 nan 0.000 0.418 111 R N 3.048 123.532 120.500 -0.027 0.000 2.734 111 R HA 0.065 4.405 4.340 -0.000 0.000 0.266 111 R C 0.048 176.326 176.300 -0.037 0.000 1.044 111 R CA -0.392 55.690 56.100 -0.031 0.000 1.128 111 R CB 0.456 30.731 30.300 -0.042 0.000 1.010 111 R HN 0.148 nan 8.270 nan 0.000 0.461 112 K N 2.853 123.236 120.400 -0.028 0.000 2.292 112 K HA 0.072 4.392 4.320 -0.000 0.000 0.290 112 K C -0.892 175.673 176.600 -0.058 0.000 1.083 112 K CA -0.310 55.963 56.287 -0.024 0.000 0.918 112 K CB 0.552 33.055 32.500 0.005 0.000 1.089 112 K HN 0.457 nan 8.250 nan 0.000 0.473 113 K N 3.104 123.448 120.400 -0.094 0.000 2.180 113 K HA 0.079 4.399 4.320 -0.000 0.000 0.251 113 K C 0.062 176.596 176.600 -0.110 0.000 1.014 113 K CA -0.155 56.008 56.287 -0.207 0.000 0.913 113 K CB -0.031 32.333 32.500 -0.226 0.000 1.008 113 K HN 0.341 nan 8.250 nan 0.000 0.490 114 Y N -0.998 119.290 120.300 -0.020 0.000 2.258 114 Y HA 0.354 4.904 4.550 -0.000 0.000 0.345 114 Y C 1.726 177.597 175.900 -0.047 0.000 1.303 114 Y CA -0.869 57.214 58.100 -0.029 0.000 1.537 114 Y CB -0.702 37.743 38.460 -0.025 0.000 1.383 114 Y HN 0.719 nan 8.280 nan 0.000 0.606 115 G N -0.649 108.264 108.800 0.188 0.000 2.530 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.247 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.247 115 G C 0.603 175.469 174.900 -0.057 0.000 1.067 115 G CA 0.831 45.957 45.100 0.042 0.000 0.650 115 G HN 0.620 nan 8.290 nan 0.000 0.531 116 K N -0.583 119.800 120.400 -0.029 0.000 2.488 116 K HA 0.475 4.795 4.320 -0.000 0.000 0.255 116 K C 0.929 177.448 176.600 -0.135 0.000 1.036 116 K CA -0.425 55.810 56.287 -0.087 0.000 0.990 116 K CB 0.158 32.650 32.500 -0.013 0.000 1.304 116 K HN 0.247 nan 8.250 nan 0.000 0.505 117 H N 0.442 119.529 119.070 0.029 0.000 2.639 117 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 117 H C -0.307 175.031 175.328 0.017 0.000 0.958 117 H CA 0.561 56.623 56.048 0.024 0.000 1.221 117 H CB 0.590 30.365 29.762 0.023 0.000 1.446 117 H HN 0.468 nan 8.280 nan 0.000 0.512 118 K N -1.290 119.184 120.400 0.124 0.000 2.599 118 K HA 0.489 4.809 4.320 -0.000 0.000 0.300 118 K C 0.158 176.780 176.600 0.037 0.000 1.437 118 K CA 0.261 56.589 56.287 0.069 0.000 0.989 118 K CB 0.443 32.981 32.500 0.064 0.000 1.423 118 K HN 0.058 nan 8.250 nan 0.000 0.507 119 A N 2.020 124.849 122.820 0.014 0.000 2.829 119 A HA -0.371 3.949 4.320 -0.000 0.000 0.323 119 A C 1.380 178.962 177.584 -0.004 0.000 1.928 119 A CA 1.650 53.684 52.037 -0.007 0.000 0.992 119 A CB -1.355 17.642 19.000 -0.005 0.000 1.436 119 A HN 0.679 nan 8.150 nan 0.000 0.655 120 R N -0.723 119.782 120.500 0.008 0.000 2.146 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.206 120 R C 1.143 177.461 176.300 0.030 0.000 1.049 120 R CA 0.106 56.213 56.100 0.012 0.000 1.029 120 R CB -0.009 30.296 30.300 0.008 0.000 0.949 120 R HN 0.564 nan 8.270 nan 0.000 0.471 121 R N 2.619 123.148 120.500 0.047 0.000 2.501 121 R HA -0.013 4.327 4.340 -0.000 0.000 0.319 121 R C -1.096 175.257 176.300 0.088 0.000 0.913 121 R CA 0.357 56.502 56.100 0.076 0.000 1.104 121 R CB 0.080 30.439 30.300 0.098 0.000 0.901 121 R HN 0.135 nan 8.270 nan 0.000 0.407 122 A N 7.775 130.646 122.820 0.084 0.000 2.289 122 A HA 0.373 4.693 4.320 -0.000 0.000 0.298 122 A C -1.739 175.917 177.584 0.120 0.000 1.208 122 A CA -1.492 50.586 52.037 0.068 0.000 0.845 122 A CB 0.659 19.695 19.000 0.060 0.000 1.125 122 A HN 0.618 nan 8.150 nan 0.000 0.517 123 P HA -0.039 nan 4.420 nan 0.000 0.238 123 P C -0.059 177.343 177.300 0.169 0.000 1.649 123 P CA -0.059 63.103 63.100 0.104 0.000 0.960 123 P CB -0.880 30.681 31.700 -0.231 0.000 1.911 124 Q N 1.105 121.034 119.800 0.215 0.000 3.031 124 Q HA -0.213 4.127 4.340 -0.000 0.000 0.371 124 Q C -1.121 175.065 176.000 0.310 0.000 1.331 124 Q CA 0.833 56.794 55.803 0.263 0.000 0.789 124 Q CB -0.673 28.143 28.738 0.130 0.000 1.346 124 Q HN 0.408 nan 8.270 nan 0.000 0.597 125 Y N 0.900 121.214 120.300 0.023 0.000 2.446 125 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 125 Y C 0.673 176.582 175.900 0.014 0.000 1.055 125 Y CA -1.266 56.844 58.100 0.017 0.000 1.101 125 Y CB 0.497 38.963 38.460 0.010 0.000 1.221 125 Y HN 0.930 nan 8.280 nan 0.000 0.460 126 S N 1.754 117.517 115.700 0.104 0.000 3.425 126 S HA -0.117 4.353 4.470 -0.000 0.000 0.274 126 S C 0.580 175.157 174.600 -0.037 0.000 1.551 126 S CA 0.629 58.844 58.200 0.024 0.000 1.172 126 S CB -0.017 63.212 63.200 0.048 0.000 0.770 126 S HN 0.779 nan 8.310 nan 0.000 0.455 127 K N 0.175 120.566 120.400 -0.016 0.000 2.372 127 K HA 0.257 4.577 4.320 -0.000 0.000 0.200 127 K C -0.367 176.231 176.600 -0.004 0.000 1.022 127 K CA -0.382 55.889 56.287 -0.027 0.000 1.125 127 K CB 0.053 32.542 32.500 -0.019 0.000 0.855 127 K HN 0.358 nan 8.250 nan 0.000 0.524 128 R N 0.000 120.513 120.500 0.021 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.122 56.100 0.037 0.000 0.921 128 R CB 0.000 30.318 30.300 0.030 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535