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 2uub_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.468 176.600 -0.221 0.000 1.382 2 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 2 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 3 Q N -0.861 118.696 119.800 -0.405 0.000 2.738 3 Q HA 0.509 4.849 4.340 -0.000 0.000 0.301 3 Q C -1.673 173.917 176.000 -0.683 0.000 0.901 3 Q CA -1.014 54.540 55.803 -0.415 0.000 0.756 3 Q CB 1.261 29.992 28.738 -0.012 0.000 1.463 3 Q HN 0.035 nan 8.270 nan 0.000 0.432 4 Y N -0.416 120.062 120.300 0.297 0.000 2.470 4 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 4 Y C -1.343 174.687 175.900 0.218 0.000 1.021 4 Y CA -0.965 57.282 58.100 0.244 0.000 1.025 4 Y CB 1.666 40.265 38.460 0.232 0.000 1.266 4 Y HN 0.693 nan 8.280 nan 0.000 0.448 5 Y N 1.061 121.454 120.300 0.156 0.000 2.488 5 Y HA 0.882 5.432 4.550 -0.000 0.000 0.325 5 Y C 0.007 175.877 175.900 -0.050 0.000 1.204 5 Y CA -1.075 56.997 58.100 -0.046 0.000 1.229 5 Y CB 2.087 40.499 38.460 -0.080 0.000 1.274 5 Y HN 0.716 nan 8.280 nan 0.000 0.493 6 G N 0.958 109.055 108.800 -1.171 0.000 2.716 6 G HA2 0.307 4.267 3.960 -0.000 0.000 0.299 6 G HA3 0.307 4.267 3.960 -0.000 0.000 0.299 6 G C -0.499 173.759 174.900 -1.070 0.000 1.450 6 G CA -0.349 44.262 45.100 -0.815 0.000 0.968 6 G HN 0.568 nan 8.290 nan 0.000 0.566 7 T N 0.629 114.802 114.554 -0.635 0.000 3.035 7 T HA 0.292 4.642 4.350 -0.000 0.000 0.259 7 T C 1.622 176.204 174.700 -0.198 0.000 1.078 7 T CA 1.072 62.946 62.100 -0.376 0.000 1.132 7 T CB -0.440 68.345 68.868 -0.139 0.000 0.900 7 T HN 1.987 nan 8.240 nan 0.000 0.480 8 G N 2.578 111.283 108.800 -0.159 0.000 2.628 8 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.259 8 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.259 8 G C -0.317 174.560 174.900 -0.039 0.000 0.091 8 G CA 0.154 45.206 45.100 -0.081 0.000 1.170 8 G HN 0.561 nan 8.290 nan 0.000 0.558 9 R N 1.392 121.881 120.500 -0.018 0.000 2.795 9 R HA 0.808 5.148 4.340 -0.000 0.000 0.275 9 R C -0.488 175.816 176.300 0.006 0.000 0.981 9 R CA -1.290 54.810 56.100 0.000 0.000 0.917 9 R CB 1.408 31.709 30.300 0.001 0.000 1.202 9 R HN 0.666 nan 8.270 nan 0.000 0.469 10 R N 2.574 123.082 120.500 0.013 0.000 2.542 10 R HA 0.158 4.498 4.340 -0.000 0.000 0.284 10 R C -1.848 174.460 176.300 0.012 0.000 1.167 10 R CA -0.620 55.486 56.100 0.011 0.000 1.000 10 R CB 0.649 30.956 30.300 0.012 0.000 1.229 10 R HN 0.675 nan 8.270 nan 0.000 0.416 11 K N 4.131 124.535 120.400 0.007 0.000 5.230 11 K HA -0.262 4.058 4.320 -0.000 0.000 0.331 11 K C -0.521 176.087 176.600 0.014 0.000 0.863 11 K CA 1.504 57.796 56.287 0.007 0.000 1.030 11 K CB -0.399 32.103 32.500 0.003 0.000 1.845 11 K HN 0.925 nan 8.250 nan 0.000 0.404 12 E N -1.433 118.776 120.200 0.015 0.000 3.065 12 E HA -0.254 4.096 4.350 -0.000 0.000 0.277 12 E C -1.083 175.534 176.600 0.028 0.000 1.008 12 E CA 1.717 58.129 56.400 0.020 0.000 0.864 12 E CB -1.033 28.679 29.700 0.019 0.000 1.439 12 E HN 0.771 nan 8.360 nan 0.000 0.445 13 A N -0.450 122.388 122.820 0.030 0.000 2.375 13 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 13 A C -0.420 177.186 177.584 0.038 0.000 1.066 13 A CA -0.163 51.899 52.037 0.041 0.000 0.722 13 A CB 1.482 20.512 19.000 0.050 0.000 1.206 13 A HN 0.671 nan 8.150 nan 0.000 0.435 14 V N -0.423 119.516 119.914 0.042 0.000 2.581 14 V HA 0.971 5.091 4.120 -0.000 0.000 0.303 14 V C 0.091 176.209 176.094 0.039 0.000 1.041 14 V CA -0.459 61.862 62.300 0.035 0.000 0.907 14 V CB 1.251 33.096 31.823 0.038 0.000 0.994 14 V HN 1.783 nan 8.190 nan 0.000 0.442 15 A N 4.015 126.848 122.820 0.022 0.000 2.375 15 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 15 A C -0.173 177.400 177.584 -0.017 0.000 1.066 15 A CA -0.854 51.194 52.037 0.019 0.000 0.722 15 A CB 1.262 20.283 19.000 0.035 0.000 1.206 15 A HN 0.836 nan 8.150 nan 0.000 0.435 16 R N 1.692 122.209 120.500 0.028 0.000 2.296 16 R HA 0.400 4.740 4.340 -0.000 0.000 0.323 16 R C -0.975 175.276 176.300 -0.082 0.000 1.067 16 R CA -0.031 56.096 56.100 0.046 0.000 0.946 16 R CB 0.840 31.299 30.300 0.266 0.000 0.991 16 R HN 0.458 nan 8.270 nan 0.000 0.448 17 V N 5.739 125.455 119.914 -0.331 0.000 2.384 17 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 17 V C -0.674 175.219 176.094 -0.334 0.000 1.020 17 V CA -0.594 61.559 62.300 -0.244 0.000 0.850 17 V CB 1.249 32.940 31.823 -0.220 0.000 0.987 17 V HN 0.523 nan 8.190 nan 0.000 0.436 18 F N 5.047 125.124 119.950 0.211 0.000 2.500 18 F HA 0.551 5.078 4.527 -0.000 0.000 0.349 18 F C -0.078 175.845 175.800 0.205 0.000 1.127 18 F CA -0.538 57.622 58.000 0.266 0.000 0.998 18 F CB 1.244 40.435 39.000 0.318 0.000 1.237 18 F HN 0.187 nan 8.300 nan 0.000 0.439 19 L N 4.877 126.295 121.223 0.325 0.000 2.276 19 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 19 L C -0.110 177.012 176.870 0.420 0.000 1.061 19 L CA -0.495 54.542 54.840 0.329 0.000 0.807 19 L CB 1.253 43.413 42.059 0.170 0.000 1.177 19 L HN 0.608 nan 8.230 nan 0.000 0.429 20 R N 3.379 124.126 120.500 0.411 0.000 2.750 20 R HA 0.493 4.833 4.340 -0.000 0.000 0.281 20 R C -2.628 173.768 176.300 0.160 0.000 0.972 20 R CA -1.985 54.251 56.100 0.227 0.000 0.912 20 R CB 1.905 32.273 30.300 0.113 0.000 1.187 20 R HN 0.287 nan 8.270 nan 0.000 0.464 21 P HA 0.207 nan 4.420 nan 0.000 0.269 21 P C -0.002 177.224 177.300 -0.124 0.000 1.215 21 P CA 0.285 63.242 63.100 -0.238 0.000 0.780 21 P CB 0.899 32.496 31.700 -0.172 0.000 0.898 22 G N 0.603 109.309 108.800 -0.156 0.000 2.247 22 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.229 22 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.229 22 G C 0.372 175.230 174.900 -0.070 0.000 1.345 22 G CA -0.035 45.010 45.100 -0.091 0.000 1.100 22 G HN 0.580 nan 8.290 nan 0.000 0.473 23 N N -0.169 118.512 118.700 -0.032 0.000 2.003 23 N HA 0.246 4.986 4.740 -0.000 0.000 0.178 23 N C 1.486 177.008 175.510 0.020 0.000 1.118 23 N CA 2.163 55.206 53.050 -0.013 0.000 0.942 23 N CB -0.128 38.359 38.487 0.000 0.000 1.015 23 N HN 1.521 nan 8.380 nan 0.000 0.435 24 G N -0.304 108.517 108.800 0.035 0.000 4.983 24 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 24 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 24 G C -1.082 173.836 174.900 0.029 0.000 0.863 24 G CA -0.437 44.691 45.100 0.047 0.000 0.793 24 G HN 0.615 nan 8.290 nan 0.000 0.341 25 K N 0.435 120.858 120.400 0.039 0.000 2.249 25 K HA 0.702 5.022 4.320 -0.000 0.000 0.280 25 K C -0.789 175.840 176.600 0.049 0.000 1.033 25 K CA -0.486 55.825 56.287 0.041 0.000 0.946 25 K CB 2.355 34.884 32.500 0.048 0.000 1.005 25 K HN -0.092 nan 8.250 nan 0.000 0.469 26 V N 1.774 121.711 119.914 0.040 0.000 2.680 26 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 26 V C -0.548 175.608 176.094 0.104 0.000 1.052 26 V CA -0.831 61.497 62.300 0.046 0.000 0.908 26 V CB 1.831 33.602 31.823 -0.086 0.000 1.001 26 V HN 0.974 nan 8.190 nan 0.000 0.431 27 T N 3.736 118.353 114.554 0.106 0.000 2.906 27 T HA 0.583 4.933 4.350 -0.000 0.000 0.302 27 T C -1.070 173.603 174.700 -0.044 0.000 1.002 27 T CA -0.286 61.858 62.100 0.073 0.000 0.988 27 T CB 0.942 69.893 68.868 0.139 0.000 0.972 27 T HN 0.392 nan 8.240 nan 0.000 0.447 28 V N 6.831 126.681 119.914 -0.107 0.000 2.370 28 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 28 V C 0.622 176.457 176.094 -0.433 0.000 1.029 28 V CA -0.807 61.318 62.300 -0.292 0.000 0.870 28 V CB 1.095 32.693 31.823 -0.375 0.000 0.984 28 V HN 1.048 nan 8.190 nan 0.000 0.451 29 N N 3.615 122.065 118.700 -0.417 0.000 2.708 29 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 29 N C 0.940 176.338 175.510 -0.187 0.000 1.097 29 N CA 1.300 54.149 53.050 -0.335 0.000 0.710 29 N CB -0.894 37.302 38.487 -0.486 0.000 1.032 29 N HN 1.547 nan 8.380 nan 0.000 0.551 30 G N -0.192 108.538 108.800 -0.117 0.000 2.370 30 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.295 30 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.295 30 G C 0.319 175.208 174.900 -0.019 0.000 1.045 30 G CA 0.783 45.882 45.100 -0.002 0.000 1.199 30 G HN 0.614 nan 8.290 nan 0.000 0.513 31 Q N -0.941 118.839 119.800 -0.034 0.000 2.106 31 Q HA 0.246 4.586 4.340 -0.000 0.000 0.230 31 Q C 0.041 176.053 176.000 0.020 0.000 0.720 31 Q CA 0.326 56.125 55.803 -0.006 0.000 0.899 31 Q CB 1.046 29.780 28.738 -0.006 0.000 1.232 31 Q HN 0.795 nan 8.270 nan 0.000 0.461 32 D N -1.285 119.131 120.400 0.028 0.000 8.644 32 D HA -0.179 4.461 4.640 -0.000 0.000 0.260 32 D C 0.087 176.457 176.300 0.116 0.000 2.405 32 D CA 0.221 54.272 54.000 0.085 0.000 2.292 32 D CB -0.852 39.997 40.800 0.081 0.000 0.893 32 D HN 0.088 nan 8.370 nan 0.000 0.594 33 F N 4.340 124.274 119.950 -0.026 0.000 2.138 33 F HA -0.383 4.144 4.527 -0.000 0.000 0.290 33 F C 2.006 177.817 175.800 0.018 0.000 1.133 33 F CA 3.012 61.007 58.000 -0.009 0.000 1.280 33 F CB -1.042 38.022 39.000 0.106 0.000 0.924 33 F HN 0.678 nan 8.300 nan 0.000 0.528 34 N N -0.234 118.585 118.700 0.198 0.000 2.651 34 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 34 N C 1.444 176.975 175.510 0.034 0.000 1.149 34 N CA 1.025 54.134 53.050 0.098 0.000 0.933 34 N CB -0.243 38.327 38.487 0.139 0.000 0.974 34 N HN 0.458 nan 8.380 nan 0.000 0.448 35 E N -0.596 119.612 120.200 0.015 0.000 2.166 35 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 35 E C 1.105 177.695 176.600 -0.018 0.000 0.967 35 E CA 0.529 56.935 56.400 0.010 0.000 0.840 35 E CB -0.221 29.496 29.700 0.029 0.000 0.795 35 E HN 0.445 nan 8.360 nan 0.000 0.470 36 Y N -0.849 119.287 120.300 -0.273 0.000 2.523 36 Y HA 0.260 4.810 4.550 -0.000 0.000 0.279 36 Y C 0.852 176.535 175.900 -0.361 0.000 1.139 36 Y CA 0.742 58.603 58.100 -0.398 0.000 1.296 36 Y CB 0.237 38.307 38.460 -0.649 0.000 1.045 36 Y HN 0.068 nan 8.280 nan 0.000 0.538 37 F N -1.702 118.120 119.950 -0.214 0.000 2.463 37 F HA 0.116 4.643 4.527 -0.000 0.000 0.271 37 F C 0.813 176.490 175.800 -0.205 0.000 0.888 37 F CA -0.556 57.262 58.000 -0.304 0.000 1.149 37 F CB -0.533 38.190 39.000 -0.461 0.000 1.071 37 F HN -0.316 nan 8.300 nan 0.000 0.802 38 Q N 1.481 121.316 119.800 0.059 0.000 3.322 38 Q HA 0.015 4.355 4.340 -0.000 0.000 0.397 38 Q C 0.711 176.711 176.000 0.001 0.000 1.138 38 Q CA 1.139 56.958 55.803 0.026 0.000 1.076 38 Q CB 0.019 28.773 28.738 0.028 0.000 1.246 38 Q HN 0.735 nan 8.270 nan 0.000 0.551 39 G N 2.552 111.349 108.800 -0.004 0.000 2.218 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 39 G C -0.233 174.649 174.900 -0.031 0.000 0.994 39 G CA -0.006 45.085 45.100 -0.016 0.000 0.637 39 G HN 0.591 nan 8.290 nan 0.000 0.505 40 L N 2.142 123.338 121.223 -0.044 0.000 2.313 40 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 40 L C 1.907 178.729 176.870 -0.080 0.000 1.028 40 L CA -1.064 53.728 54.840 -0.080 0.000 0.871 40 L CB 1.444 43.419 42.059 -0.139 0.000 1.242 40 L HN -0.076 nan 8.230 nan 0.000 0.434 41 V N 1.597 121.480 119.914 -0.051 0.000 2.527 41 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 41 V C 2.592 178.660 176.094 -0.045 0.000 1.081 41 V CA 1.658 63.939 62.300 -0.032 0.000 1.092 41 V CB -0.810 30.999 31.823 -0.023 0.000 0.673 41 V HN 0.787 nan 8.190 nan 0.000 0.470 42 R N 0.225 120.673 120.500 -0.086 0.000 2.082 42 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 42 R C 2.529 178.758 176.300 -0.118 0.000 1.136 42 R CA 1.720 57.757 56.100 -0.106 0.000 0.935 42 R CB -1.259 28.947 30.300 -0.157 0.000 0.842 42 R HN 0.522 nan 8.270 nan 0.000 0.430 43 A N 1.104 123.779 122.820 -0.242 0.000 1.899 43 A HA -0.306 4.014 4.320 -0.000 0.000 0.230 43 A C 2.424 180.086 177.584 0.130 0.000 1.593 43 A CA 3.115 54.981 52.037 -0.284 0.000 0.728 43 A CB -1.360 17.430 19.000 -0.349 0.000 0.848 43 A HN 0.184 nan 8.150 nan 0.000 0.490 44 V N -0.490 119.531 119.914 0.178 0.000 2.311 44 V HA -0.396 3.724 4.120 -0.000 0.000 0.259 44 V C 2.944 179.140 176.094 0.169 0.000 1.086 44 V CA 2.773 65.208 62.300 0.225 0.000 1.078 44 V CB -1.555 30.339 31.823 0.119 0.000 0.668 44 V HN 0.813 nan 8.190 nan 0.000 0.452 45 A N -0.207 122.679 122.820 0.110 0.000 1.933 45 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 45 A C 2.412 180.064 177.584 0.113 0.000 1.175 45 A CA 1.923 54.017 52.037 0.095 0.000 0.628 45 A CB -0.743 18.296 19.000 0.066 0.000 0.814 45 A HN 0.702 nan 8.150 nan 0.000 0.444 46 A N -0.432 122.487 122.820 0.165 0.000 2.076 46 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 46 A C 1.744 179.378 177.584 0.084 0.000 1.160 46 A CA 1.460 53.610 52.037 0.188 0.000 0.653 46 A CB -0.510 18.713 19.000 0.372 0.000 0.801 46 A HN 0.536 nan 8.150 nan 0.000 0.455 47 L N -1.557 119.670 121.223 0.006 0.000 2.728 47 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 47 L C 1.780 178.545 176.870 -0.175 0.000 1.143 47 L CA 0.247 54.996 54.840 -0.151 0.000 0.937 47 L CB -0.010 41.889 42.059 -0.266 0.000 1.225 47 L HN 0.229 nan 8.230 nan 0.000 0.507 48 E N 2.220 122.336 120.200 -0.140 0.000 2.160 48 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 48 E C -0.598 175.674 176.600 -0.546 0.000 0.991 48 E CA 1.376 57.649 56.400 -0.211 0.000 0.810 48 E CB -0.768 28.921 29.700 -0.018 0.000 0.742 48 E HN 0.301 nan 8.360 nan 0.000 0.466 49 P HA -0.137 nan 4.420 nan 0.000 0.225 49 P C 1.125 178.091 177.300 -0.557 0.000 1.148 49 P CA 0.975 63.491 63.100 -0.974 0.000 0.779 49 P CB 0.053 31.318 31.700 -0.725 0.000 0.780 50 L N -0.384 120.598 121.223 -0.401 0.000 2.049 50 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 50 L C 2.934 179.641 176.870 -0.273 0.000 1.074 50 L CA 1.129 55.781 54.840 -0.313 0.000 0.749 50 L CB -0.832 41.091 42.059 -0.226 0.000 0.907 50 L HN -0.163 nan 8.230 nan 0.000 0.439 51 R N 0.451 120.817 120.500 -0.224 0.000 2.170 51 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 51 R C 2.355 178.547 176.300 -0.181 0.000 1.145 51 R CA 1.224 57.227 56.100 -0.162 0.000 0.984 51 R CB -0.617 29.615 30.300 -0.113 0.000 0.869 51 R HN 0.392 nan 8.270 nan 0.000 0.455 52 A N 1.088 123.757 122.820 -0.253 0.000 1.883 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 52 A C 2.173 179.611 177.584 -0.245 0.000 1.186 52 A CA 1.956 53.856 52.037 -0.229 0.000 0.624 52 A CB -0.439 18.372 19.000 -0.316 0.000 0.822 52 A HN 0.269 nan 8.150 nan 0.000 0.444 53 V N -4.250 115.449 119.914 -0.358 0.000 3.596 53 V HA 0.204 4.324 4.120 -0.000 0.000 0.289 53 V C 0.025 175.933 176.094 -0.310 0.000 1.336 53 V CA 0.533 62.561 62.300 -0.453 0.000 1.137 53 V CB -0.624 30.629 31.823 -0.950 0.000 0.966 53 V HN 0.526 nan 8.190 nan 0.000 0.428 54 D N 0.501 120.764 120.400 -0.229 0.000 2.981 54 D HA -0.206 4.434 4.640 -0.000 0.000 0.223 54 D C 0.894 177.029 176.300 -0.274 0.000 1.151 54 D CA 1.151 55.044 54.000 -0.179 0.000 0.827 54 D CB -1.144 39.581 40.800 -0.124 0.000 1.101 54 D HN 0.828 nan 8.370 nan 0.000 0.426 55 A N -0.088 122.564 122.820 -0.281 0.000 2.535 55 A HA 0.338 4.658 4.320 -0.000 0.000 0.273 55 A C 1.812 179.378 177.584 -0.031 0.000 1.267 55 A CA -0.223 51.630 52.037 -0.308 0.000 0.940 55 A CB 0.139 19.072 19.000 -0.113 0.000 1.101 55 A HN 0.305 nan 8.150 nan 0.000 0.521 56 L N -0.414 120.787 121.223 -0.037 0.000 2.079 56 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 56 L C 1.735 178.679 176.870 0.123 0.000 1.081 56 L CA 1.560 56.410 54.840 0.018 0.000 0.752 56 L CB -0.001 42.041 42.059 -0.029 0.000 0.896 56 L HN 0.438 nan 8.230 nan 0.000 0.433 57 G N -2.560 106.373 108.800 0.223 0.000 3.882 57 G HA2 0.171 4.131 3.960 -0.000 0.000 0.283 57 G HA3 0.171 4.131 3.960 -0.000 0.000 0.283 57 G C -0.193 174.915 174.900 0.347 0.000 1.283 57 G CA -0.233 45.009 45.100 0.236 0.000 1.402 57 G HN 0.472 nan 8.290 nan 0.000 0.618 58 H N -0.977 118.110 119.070 0.028 0.000 3.051 58 H HA 0.292 4.848 4.556 -0.000 0.000 0.218 58 H C -0.189 175.018 175.328 -0.200 0.000 0.898 58 H CA -0.458 55.531 56.048 -0.099 0.000 0.989 58 H CB 0.392 30.069 29.762 -0.143 0.000 1.343 58 H HN 0.287 nan 8.280 nan 0.000 0.499 59 F N 1.215 121.217 119.950 0.086 0.000 2.497 59 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 59 F C 0.031 175.851 175.800 0.033 0.000 1.060 59 F CA -0.856 57.175 58.000 0.051 0.000 0.989 59 F CB 1.242 40.267 39.000 0.043 0.000 1.245 59 F HN -0.129 nan 8.300 nan 0.000 0.486 60 D N 0.189 120.741 120.400 0.254 0.000 2.433 60 D HA 0.663 5.303 4.640 -0.000 0.000 0.236 60 D C -1.185 175.232 176.300 0.195 0.000 1.026 60 D CA -0.438 53.656 54.000 0.156 0.000 0.884 60 D CB 2.322 43.184 40.800 0.105 0.000 1.384 60 D HN 0.588 nan 8.370 nan 0.000 0.477 61 A N 1.215 124.128 122.820 0.155 0.000 2.374 61 A HA 0.455 4.775 4.320 -0.000 0.000 0.305 61 A C -1.782 175.948 177.584 0.243 0.000 1.053 61 A CA -0.671 51.479 52.037 0.188 0.000 0.726 61 A CB 1.262 20.320 19.000 0.097 0.000 1.229 61 A HN 0.487 nan 8.150 nan 0.000 0.431 62 Y N 3.076 123.491 120.300 0.193 0.000 2.331 62 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 62 Y C -0.807 175.287 175.900 0.323 0.000 0.976 62 Y CA -1.059 57.148 58.100 0.179 0.000 1.137 62 Y CB 0.722 39.227 38.460 0.076 0.000 1.172 62 Y HN 0.539 nan 8.280 nan 0.000 0.478 63 I N 5.340 125.727 120.570 -0.305 0.000 2.545 63 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 63 I C -0.641 175.267 176.117 -0.348 0.000 1.040 63 I CA -0.772 60.417 61.300 -0.185 0.000 1.068 63 I CB 2.474 40.455 38.000 -0.031 0.000 1.251 63 I HN 0.458 nan 8.210 nan 0.000 0.424 64 T N 5.019 119.478 114.554 -0.159 0.000 2.786 64 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 64 T C -0.471 174.193 174.700 -0.061 0.000 0.992 64 T CA -0.445 61.575 62.100 -0.134 0.000 0.954 64 T CB 1.708 70.574 68.868 -0.003 0.000 0.934 64 T HN 0.201 nan 8.240 nan 0.000 0.440 65 V N 5.167 125.020 119.914 -0.102 0.000 2.680 65 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 65 V C -0.395 175.701 176.094 0.003 0.000 1.052 65 V CA -1.031 61.257 62.300 -0.021 0.000 0.908 65 V CB 1.932 33.766 31.823 0.018 0.000 1.001 65 V HN 0.921 nan 8.190 nan 0.000 0.431 66 R N 2.569 123.098 120.500 0.048 0.000 2.579 66 R HA 0.692 5.032 4.340 -0.000 0.000 0.260 66 R C -0.379 175.959 176.300 0.062 0.000 1.103 66 R CA -0.347 55.787 56.100 0.056 0.000 0.942 66 R CB 1.700 32.023 30.300 0.039 0.000 1.251 66 R HN 1.607 nan 8.270 nan 0.000 0.450 67 G N 0.728 109.569 108.800 0.067 0.000 3.067 67 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 67 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 67 G C 0.330 175.266 174.900 0.060 0.000 1.119 67 G CA -0.107 45.026 45.100 0.056 0.000 0.790 67 G HN 1.768 nan 8.290 nan 0.000 0.605 68 G N 0.486 109.315 108.800 0.049 0.000 2.496 68 G HA2 0.529 4.489 3.960 -0.000 0.000 0.243 68 G HA3 0.529 4.489 3.960 -0.000 0.000 0.243 68 G C 1.036 175.964 174.900 0.047 0.000 1.176 68 G CA 1.040 46.165 45.100 0.042 0.000 0.940 68 G HN 2.770 nan 8.290 nan 0.000 0.573 69 G N -1.304 107.521 108.800 0.041 0.000 2.605 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 69 G C 0.529 175.454 174.900 0.041 0.000 1.304 69 G CA 0.437 45.556 45.100 0.032 0.000 0.941 69 G HN 0.702 nan 8.290 nan 0.000 0.475 70 K N 0.041 120.454 120.400 0.022 0.000 2.286 70 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 70 K C 2.345 178.888 176.600 -0.095 0.000 1.045 70 K CA 1.484 57.783 56.287 0.019 0.000 0.935 70 K CB 0.082 32.554 32.500 -0.046 0.000 0.737 70 K HN 0.335 nan 8.250 nan 0.000 0.460 71 S N -0.200 115.447 115.700 -0.088 0.000 2.439 71 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 71 S C 1.958 176.517 174.600 -0.069 0.000 1.029 71 S CA 0.795 58.924 58.200 -0.118 0.000 0.946 71 S CB 0.037 63.184 63.200 -0.089 0.000 0.797 71 S HN 0.457 nan 8.310 nan 0.000 0.504 72 G N 0.810 109.596 108.800 -0.023 0.000 2.403 72 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 72 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 72 G C 1.407 176.324 174.900 0.027 0.000 1.154 72 G CA 0.426 45.527 45.100 0.002 0.000 0.784 72 G HN 0.567 nan 8.290 nan 0.000 0.538 73 Q N -0.038 119.799 119.800 0.062 0.000 2.084 73 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 73 Q C 2.577 178.646 176.000 0.115 0.000 0.978 73 Q CA 0.948 56.832 55.803 0.135 0.000 0.844 73 Q CB -0.249 28.652 28.738 0.271 0.000 0.898 73 Q HN 0.486 nan 8.270 nan 0.000 0.426 74 I N 1.337 121.896 120.570 -0.018 0.000 2.194 74 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 74 I C 1.727 177.850 176.117 0.010 0.000 1.093 74 I CA 1.155 62.389 61.300 -0.110 0.000 1.355 74 I CB -0.302 37.501 38.000 -0.329 0.000 1.046 74 I HN 0.189 nan 8.210 nan 0.000 0.413 75 D N 0.678 121.080 120.400 0.003 0.000 2.149 75 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 75 D C 2.250 178.576 176.300 0.043 0.000 0.972 75 D CA 1.349 55.365 54.000 0.026 0.000 0.835 75 D CB -0.015 40.789 40.800 0.007 0.000 0.966 75 D HN 0.319 nan 8.370 nan 0.000 0.476 76 A N 1.225 124.072 122.820 0.045 0.000 1.851 76 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 76 A C 2.388 179.998 177.584 0.043 0.000 1.195 76 A CA 1.026 53.087 52.037 0.039 0.000 0.622 76 A CB -0.909 18.119 19.000 0.047 0.000 0.831 76 A HN 0.191 nan 8.150 nan 0.000 0.444 77 I N -0.274 120.347 120.570 0.085 0.000 2.185 77 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 77 I C 2.610 178.761 176.117 0.057 0.000 1.088 77 I CA 2.082 63.441 61.300 0.098 0.000 1.347 77 I CB -0.312 37.826 38.000 0.230 0.000 1.041 77 I HN 0.420 nan 8.210 nan 0.000 0.415 78 K N 1.013 121.457 120.400 0.074 0.000 2.103 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 78 K C 2.178 178.808 176.600 0.051 0.000 1.048 78 K CA 1.349 57.677 56.287 0.068 0.000 0.930 78 K CB -0.026 32.554 32.500 0.132 0.000 0.716 78 K HN 0.350 nan 8.250 nan 0.000 0.444 79 L N -0.048 121.198 121.223 0.038 0.000 2.007 79 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 79 L C 2.366 179.209 176.870 -0.045 0.000 1.073 79 L CA 1.700 56.550 54.840 0.016 0.000 0.744 79 L CB -0.970 41.090 42.059 0.003 0.000 0.898 79 L HN 0.364 nan 8.230 nan 0.000 0.435 80 G N 0.459 109.209 108.800 -0.084 0.000 2.476 80 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 80 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 80 G C 1.521 176.326 174.900 -0.159 0.000 1.164 80 G CA 1.165 46.164 45.100 -0.170 0.000 0.768 80 G HN 0.429 nan 8.290 nan 0.000 0.560 81 I N 1.273 121.770 120.570 -0.121 0.000 2.423 81 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 81 I C 3.115 179.133 176.117 -0.166 0.000 1.151 81 I CA 0.930 62.144 61.300 -0.143 0.000 1.421 81 I CB -0.122 37.797 38.000 -0.136 0.000 1.079 81 I HN 0.294 nan 8.210 nan 0.000 0.431 82 A N 0.555 123.300 122.820 -0.125 0.000 1.935 82 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 82 A C 2.370 179.914 177.584 -0.068 0.000 1.178 82 A CA 0.605 52.579 52.037 -0.105 0.000 0.640 82 A CB -0.267 18.718 19.000 -0.024 0.000 0.825 82 A HN 0.246 nan 8.150 nan 0.000 0.447 83 R N -0.274 120.180 120.500 -0.077 0.000 2.066 83 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 83 R C 2.474 178.729 176.300 -0.074 0.000 1.131 83 R CA 1.217 57.272 56.100 -0.075 0.000 0.955 83 R CB -0.408 29.822 30.300 -0.118 0.000 0.851 83 R HN 0.478 nan 8.270 nan 0.000 0.432 84 A N 1.155 123.911 122.820 -0.107 0.000 1.902 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 84 A C 2.005 179.575 177.584 -0.024 0.000 1.181 84 A CA 0.982 52.994 52.037 -0.041 0.000 0.623 84 A CB -0.445 18.524 19.000 -0.052 0.000 0.818 84 A HN 0.205 nan 8.150 nan 0.000 0.443 85 L N -0.187 120.978 121.223 -0.097 0.000 2.450 85 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 85 L C 1.860 178.787 176.870 0.095 0.000 1.149 85 L CA 1.306 56.097 54.840 -0.082 0.000 0.816 85 L CB -0.150 41.819 42.059 -0.150 0.000 0.932 85 L HN 0.166 nan 8.230 nan 0.000 0.449 86 V N -1.401 118.535 119.914 0.035 0.000 3.608 86 V HA -0.024 4.096 4.120 -0.000 0.000 0.269 86 V C 2.119 178.193 176.094 -0.033 0.000 1.245 86 V CA 0.332 62.651 62.300 0.033 0.000 1.138 86 V CB 0.007 31.847 31.823 0.029 0.000 0.841 86 V HN 0.401 nan 8.190 nan 0.000 0.451 87 Q N -0.231 119.549 119.800 -0.034 0.000 1.922 87 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 87 Q C 2.140 177.994 176.000 -0.242 0.000 0.979 87 Q CA 1.944 57.730 55.803 -0.029 0.000 0.841 87 Q CB -0.710 28.121 28.738 0.154 0.000 0.903 87 Q HN 0.652 nan 8.270 nan 0.000 0.431 88 Y N 1.726 121.550 120.300 -0.795 0.000 2.073 88 Y HA -0.306 4.244 4.550 -0.000 0.000 0.270 88 Y C 0.513 176.099 175.900 -0.523 0.000 1.226 88 Y CA 2.075 59.484 58.100 -1.151 0.000 1.117 88 Y CB -0.041 37.856 38.460 -0.937 0.000 0.939 88 Y HN 0.239 nan 8.280 nan 0.000 0.504 89 N N -0.753 117.671 118.700 -0.461 0.000 2.549 89 N HA 0.222 4.962 4.740 -0.000 0.000 0.290 89 N C -2.479 172.823 175.510 -0.347 0.000 1.122 89 N CA -2.119 50.572 53.050 -0.599 0.000 0.885 89 N CB 1.666 39.545 38.487 -1.012 0.000 1.455 89 N HN -0.058 nan 8.380 nan 0.000 0.521 90 P HA 0.021 nan 4.420 nan 0.000 0.230 90 P C -0.230 177.043 177.300 -0.044 0.000 1.158 90 P CA 0.777 63.825 63.100 -0.087 0.000 0.769 90 P CB 0.487 32.142 31.700 -0.075 0.000 0.807 91 D N -1.387 118.958 120.400 -0.092 0.000 2.363 91 D HA -0.079 4.561 4.640 -0.000 0.000 0.220 91 D C 1.679 178.069 176.300 0.149 0.000 0.994 91 D CA 0.617 54.614 54.000 -0.004 0.000 0.890 91 D CB -0.700 40.076 40.800 -0.040 0.000 0.906 91 D HN 0.356 nan 8.370 nan 0.000 0.530 92 Y N 0.350 120.648 120.300 -0.004 0.000 2.439 92 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 92 Y C 2.093 177.990 175.900 -0.004 0.000 1.130 92 Y CA 0.058 58.157 58.100 -0.002 0.000 1.254 92 Y CB 0.221 38.679 38.460 -0.004 0.000 1.000 92 Y HN -0.067 nan 8.280 nan 0.000 0.554 93 R N 0.157 120.748 120.500 0.151 0.000 2.120 93 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 93 R C 2.508 178.851 176.300 0.071 0.000 1.123 93 R CA 0.899 57.050 56.100 0.086 0.000 0.975 93 R CB -0.378 29.955 30.300 0.054 0.000 0.866 93 R HN 0.228 nan 8.270 nan 0.000 0.446 94 A N 1.458 124.323 122.820 0.076 0.000 1.940 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 94 A C 1.789 179.404 177.584 0.051 0.000 1.176 94 A CA 1.421 53.492 52.037 0.057 0.000 0.631 94 A CB -0.082 18.953 19.000 0.058 0.000 0.814 94 A HN 0.065 nan 8.150 nan 0.000 0.446 95 K N -1.304 119.130 120.400 0.057 0.000 2.284 95 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 95 K C 1.579 178.206 176.600 0.045 0.000 1.048 95 K CA 0.286 56.592 56.287 0.032 0.000 0.987 95 K CB -0.364 32.134 32.500 -0.003 0.000 0.800 95 K HN 0.363 nan 8.250 nan 0.000 0.486 96 L N 1.712 122.969 121.223 0.056 0.000 2.156 96 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 96 L C 2.244 179.189 176.870 0.125 0.000 1.095 96 L CA 1.448 56.356 54.840 0.114 0.000 0.770 96 L CB -0.452 41.656 42.059 0.082 0.000 0.914 96 L HN -0.014 nan 8.230 nan 0.000 0.439 97 K N 0.279 120.720 120.400 0.069 0.000 1.991 97 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 97 K C -0.206 176.404 176.600 0.016 0.000 1.049 97 K CA 1.762 58.072 56.287 0.037 0.000 0.932 97 K CB -1.524 30.991 32.500 0.026 0.000 0.717 97 K HN 0.173 nan 8.250 nan 0.000 0.441 98 P HA -0.144 nan 4.420 nan 0.000 0.219 98 P C 0.907 178.192 177.300 -0.025 0.000 1.144 98 P CA 0.950 64.050 63.100 0.000 0.000 0.806 98 P CB 0.155 31.863 31.700 0.013 0.000 0.771 99 L N -3.349 117.867 121.223 -0.012 0.000 2.616 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.229 99 L C 1.646 178.295 176.870 -0.368 0.000 1.110 99 L CA 1.222 55.980 54.840 -0.136 0.000 0.884 99 L CB -1.505 40.615 42.059 0.101 0.000 1.115 99 L HN 0.146 nan 8.230 nan 0.000 0.481 100 G N 0.257 108.953 108.800 -0.173 0.000 2.187 100 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 100 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 100 G C 0.819 175.609 174.900 -0.184 0.000 1.000 100 G CA 0.591 45.589 45.100 -0.171 0.000 0.718 100 G HN 0.352 nan 8.290 nan 0.000 0.519 101 F N 0.080 120.010 119.950 -0.035 0.000 2.494 101 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 101 F C 2.505 178.282 175.800 -0.039 0.000 1.106 101 F CA 1.348 59.324 58.000 -0.040 0.000 1.452 101 F CB -0.166 38.804 39.000 -0.051 0.000 1.085 101 F HN 0.351 nan 8.300 nan 0.000 0.569 102 L N -2.544 118.745 121.223 0.111 0.000 2.341 102 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 102 L C 0.850 177.731 176.870 0.017 0.000 1.115 102 L CA 0.453 55.326 54.840 0.055 0.000 0.820 102 L CB -1.957 40.128 42.059 0.044 0.000 0.944 102 L HN -0.260 nan 8.230 nan 0.000 0.452 103 T N 1.767 116.319 114.554 -0.003 0.000 2.918 103 T HA 0.225 4.575 4.350 -0.000 0.000 0.302 103 T C 0.310 175.001 174.700 -0.015 0.000 1.045 103 T CA -0.354 61.735 62.100 -0.018 0.000 1.114 103 T CB 1.048 69.893 68.868 -0.038 0.000 0.965 103 T HN 0.093 nan 8.240 nan 0.000 0.540 104 R N 1.943 122.435 120.500 -0.014 0.000 2.349 104 R HA 0.189 4.529 4.340 -0.000 0.000 0.299 104 R C -0.769 175.522 176.300 -0.016 0.000 1.027 104 R CA -0.658 55.435 56.100 -0.011 0.000 0.958 104 R CB 0.868 31.162 30.300 -0.009 0.000 1.047 104 R HN 0.641 nan 8.270 nan 0.000 0.468 105 D N 2.564 122.955 120.400 -0.015 0.000 2.402 105 D HA 0.187 4.827 4.640 -0.000 0.000 0.235 105 D C 0.776 177.067 176.300 -0.014 0.000 1.226 105 D CA 0.081 54.069 54.000 -0.019 0.000 0.918 105 D CB 0.925 41.713 40.800 -0.019 0.000 1.043 105 D HN 0.559 nan 8.370 nan 0.000 0.506 106 A N 4.660 127.471 122.820 -0.015 0.000 2.172 106 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 106 A C 1.080 178.658 177.584 -0.011 0.000 1.154 106 A CA 0.358 52.388 52.037 -0.011 0.000 0.701 106 A CB -0.175 18.818 19.000 -0.012 0.000 0.789 106 A HN 0.552 nan 8.150 nan 0.000 0.465 107 R N 0.239 120.731 120.500 -0.014 0.000 2.446 107 R HA 0.304 4.644 4.340 -0.000 0.000 0.314 107 R C -1.063 175.231 176.300 -0.010 0.000 1.003 107 R CA 0.100 56.192 56.100 -0.013 0.000 1.018 107 R CB 0.124 30.414 30.300 -0.016 0.000 0.945 107 R HN 0.163 nan 8.270 nan 0.000 0.419 108 V N 2.437 122.346 119.914 -0.008 0.000 3.007 108 V HA 0.141 4.261 4.120 -0.000 0.000 0.311 108 V C 0.259 176.350 176.094 -0.005 0.000 1.120 108 V CA -1.257 61.040 62.300 -0.005 0.000 0.980 108 V CB 2.163 33.984 31.823 -0.002 0.000 1.033 108 V HN 0.419 nan 8.190 nan 0.000 0.429 109 V N 2.509 122.421 119.914 -0.003 0.000 2.611 109 V HA -0.089 4.031 4.120 -0.000 0.000 0.296 109 V C 0.841 176.933 176.094 -0.004 0.000 1.006 109 V CA 0.775 63.073 62.300 -0.003 0.000 1.194 109 V CB -0.167 31.656 31.823 0.001 0.000 0.871 109 V HN 0.989 nan 8.190 nan 0.000 0.470 110 E N 6.336 126.532 120.200 -0.007 0.000 2.360 110 E HA 0.105 4.455 4.350 -0.000 0.000 0.269 110 E C 0.683 177.276 176.600 -0.011 0.000 1.022 110 E CA -0.866 55.528 56.400 -0.011 0.000 0.887 110 E CB 0.482 30.173 29.700 -0.015 0.000 0.990 110 E HN 0.562 nan 8.360 nan 0.000 0.426 111 R N 3.744 124.235 120.500 -0.014 0.000 2.619 111 R HA -0.077 4.263 4.340 -0.000 0.000 0.268 111 R C -0.387 175.901 176.300 -0.020 0.000 0.990 111 R CA 0.367 56.458 56.100 -0.014 0.000 1.092 111 R CB 0.464 30.753 30.300 -0.019 0.000 0.935 111 R HN 0.430 nan 8.270 nan 0.000 0.415 112 K N 4.583 124.978 120.400 -0.009 0.000 2.262 112 K HA 0.061 4.381 4.320 -0.000 0.000 0.288 112 K C -0.634 175.952 176.600 -0.023 0.000 1.090 112 K CA -0.227 56.056 56.287 -0.006 0.000 0.918 112 K CB 0.236 32.745 32.500 0.015 0.000 1.139 112 K HN 0.330 nan 8.250 nan 0.000 0.462 113 K N 2.752 123.111 120.400 -0.069 0.000 2.180 113 K HA 0.078 4.398 4.320 -0.000 0.000 0.251 113 K C -0.067 176.467 176.600 -0.110 0.000 1.014 113 K CA -0.144 56.046 56.287 -0.162 0.000 0.913 113 K CB 0.090 32.443 32.500 -0.244 0.000 1.008 113 K HN 0.364 nan 8.250 nan 0.000 0.490 114 Y N -1.536 118.750 120.300 -0.024 0.000 2.316 114 Y HA 0.475 5.025 4.550 -0.000 0.000 0.324 114 Y C 1.326 177.195 175.900 -0.052 0.000 1.267 114 Y CA -1.098 56.982 58.100 -0.034 0.000 1.311 114 Y CB 0.350 38.794 38.460 -0.027 0.000 1.267 114 Y HN 0.696 nan 8.280 nan 0.000 0.516 115 G N 0.517 109.430 108.800 0.188 0.000 2.184 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 115 G C -0.070 174.788 174.900 -0.070 0.000 0.975 115 G CA 0.362 45.502 45.100 0.067 0.000 0.642 115 G HN 0.566 nan 8.290 nan 0.000 0.536 116 K N -1.016 119.332 120.400 -0.086 0.000 2.400 116 K HA 0.635 4.955 4.320 -0.000 0.000 0.246 116 K C 0.568 177.094 176.600 -0.124 0.000 0.995 116 K CA -1.008 55.202 56.287 -0.129 0.000 0.840 116 K CB 0.858 33.316 32.500 -0.070 0.000 1.293 116 K HN 0.086 nan 8.250 nan 0.000 0.445 117 H N 0.935 120.012 119.070 0.013 0.000 2.497 117 H HA 0.151 4.707 4.556 -0.000 0.000 0.282 117 H C -0.394 174.939 175.328 0.009 0.000 1.003 117 H CA 0.791 56.848 56.048 0.015 0.000 1.307 117 H CB 0.632 30.403 29.762 0.015 0.000 1.437 117 H HN 0.321 nan 8.280 nan 0.000 0.544 118 K N -0.579 119.889 120.400 0.114 0.000 2.865 118 K HA 0.446 4.766 4.320 -0.000 0.000 0.259 118 K C 0.254 176.868 176.600 0.023 0.000 1.236 118 K CA 0.370 56.693 56.287 0.060 0.000 1.024 118 K CB 2.049 34.584 32.500 0.058 0.000 1.344 118 K HN 0.065 nan 8.250 nan 0.000 0.558 119 A N 1.816 124.634 122.820 -0.002 0.000 1.283 119 A HA -0.411 3.909 4.320 -0.000 0.000 0.229 119 A C 1.548 179.113 177.584 -0.032 0.000 0.488 119 A CA 2.405 54.428 52.037 -0.025 0.000 1.094 119 A CB -1.023 17.968 19.000 -0.015 0.000 1.470 119 A HN 0.680 nan 8.150 nan 0.000 0.723 120 R N -2.334 118.159 120.500 -0.011 0.000 2.215 120 R HA 0.179 4.519 4.340 -0.000 0.000 0.190 120 R C 0.848 177.155 176.300 0.013 0.000 0.968 120 R CA -0.145 55.950 56.100 -0.009 0.000 1.122 120 R CB 0.000 30.296 30.300 -0.007 0.000 1.151 120 R HN 0.416 nan 8.270 nan 0.000 0.582 121 R N 2.870 123.393 120.500 0.037 0.000 2.638 121 R HA 0.022 4.362 4.340 -0.000 0.000 0.351 121 R C -0.942 175.419 176.300 0.101 0.000 0.871 121 R CA 0.155 56.300 56.100 0.075 0.000 1.091 121 R CB -0.475 29.880 30.300 0.092 0.000 0.900 121 R HN 0.225 nan 8.270 nan 0.000 0.405 122 A N 7.870 130.741 122.820 0.084 0.000 2.304 122 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 122 A C -2.029 175.635 177.584 0.133 0.000 1.132 122 A CA -1.470 50.596 52.037 0.048 0.000 0.819 122 A CB 0.463 19.471 19.000 0.013 0.000 1.094 122 A HN 0.590 nan 8.150 nan 0.000 0.492 123 P HA 0.126 nan 4.420 nan 0.000 0.269 123 P C -0.868 176.548 177.300 0.193 0.000 1.215 123 P CA -0.015 63.168 63.100 0.139 0.000 0.780 123 P CB 0.499 32.130 31.700 -0.115 0.000 0.898 124 Q N 2.042 121.985 119.800 0.239 0.000 2.230 124 Q HA 0.451 4.791 4.340 -0.000 0.000 0.248 124 Q C -0.811 175.376 176.000 0.311 0.000 0.915 124 Q CA -0.772 55.190 55.803 0.265 0.000 0.900 124 Q CB 0.856 29.681 28.738 0.144 0.000 1.229 124 Q HN 0.582 nan 8.270 nan 0.000 0.439 125 Y N -1.172 119.145 120.300 0.029 0.000 2.621 125 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 125 Y C 0.296 176.206 175.900 0.017 0.000 1.074 125 Y CA -0.863 57.249 58.100 0.021 0.000 1.149 125 Y CB 1.659 40.127 38.460 0.014 0.000 1.302 125 Y HN 0.725 nan 8.280 nan 0.000 0.501 126 S N -0.889 114.828 115.700 0.028 0.000 2.559 126 S HA 0.120 4.590 4.470 -0.000 0.000 0.226 126 S C 0.932 175.497 174.600 -0.059 0.000 1.000 126 S CA 0.043 58.199 58.200 -0.073 0.000 0.948 126 S CB 0.093 63.287 63.200 -0.011 0.000 0.870 126 S HN 0.946 nan 8.310 nan 0.000 0.497 127 K N 1.555 121.981 120.400 0.042 0.000 11.017 127 K HA -0.379 3.941 4.320 -0.000 0.000 0.514 127 K C 0.624 177.253 176.600 0.049 0.000 0.416 127 K CA 1.773 58.112 56.287 0.087 0.000 1.853 127 K CB -1.340 31.165 32.500 0.008 0.000 0.797 127 K HN 0.463 nan 8.250 nan 0.000 1.242 128 R N 0.000 120.507 120.500 0.011 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.106 56.100 0.010 0.000 0.921 128 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535