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 3f1g_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 0.000 176.643 176.600 0.072 0.000 1.382 2 E CA 0.000 56.415 56.400 0.025 0.000 0.976 2 E CB 0.000 29.722 29.700 0.037 0.000 0.812 3 Q N -0.340 119.537 119.800 0.129 0.000 2.316 3 Q HA 0.436 4.776 4.340 -0.000 0.000 0.215 3 Q C -1.159 175.060 176.000 0.365 0.000 1.020 3 Q CA -0.243 55.720 55.803 0.266 0.000 0.970 3 Q CB 0.844 29.704 28.738 0.204 0.000 1.187 3 Q HN 0.165 nan 8.270 nan 0.000 0.546 4 Y N -0.673 119.743 120.300 0.193 0.000 2.545 4 Y HA 0.523 5.073 4.550 -0.000 0.000 0.348 4 Y C -1.167 174.918 175.900 0.309 0.000 1.002 4 Y CA -1.024 57.204 58.100 0.213 0.000 1.039 4 Y CB 1.549 40.076 38.460 0.112 0.000 1.271 4 Y HN 0.565 nan 8.280 nan 0.000 0.467 5 Y N -0.313 120.144 120.300 0.261 0.000 2.592 5 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 5 Y C -0.979 174.983 175.900 0.102 0.000 1.136 5 Y CA -0.871 57.347 58.100 0.197 0.000 1.042 5 Y CB 2.342 40.960 38.460 0.263 0.000 1.325 5 Y HN 0.745 nan 8.280 nan 0.000 0.457 6 G N 1.804 109.957 108.800 -1.079 0.000 2.755 6 G HA2 0.477 4.437 3.960 -0.000 0.000 0.297 6 G HA3 0.477 4.437 3.960 -0.000 0.000 0.297 6 G C -1.869 172.472 174.900 -0.931 0.000 1.441 6 G CA -0.910 43.724 45.100 -0.776 0.000 0.964 6 G HN 0.544 nan 8.290 nan 0.000 0.540 7 T N 0.952 115.197 114.554 -0.515 0.000 2.743 7 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 7 T C 0.572 175.177 174.700 -0.158 0.000 0.972 7 T CA -0.084 61.850 62.100 -0.276 0.000 0.967 7 T CB 1.559 70.395 68.868 -0.054 0.000 0.926 7 T HN 0.859 nan 8.240 nan 0.000 0.459 8 G N 2.916 111.632 108.800 -0.140 0.000 2.388 8 G HA2 0.701 4.661 3.960 -0.000 0.000 0.330 8 G HA3 0.701 4.661 3.960 -0.000 0.000 0.330 8 G C -0.608 174.267 174.900 -0.042 0.000 1.142 8 G CA -0.840 44.212 45.100 -0.081 0.000 0.908 8 G HN 0.592 nan 8.290 nan 0.000 0.473 9 R N 0.523 121.009 120.500 -0.023 0.000 2.836 9 R HA 0.789 5.128 4.340 -0.000 0.000 0.269 9 R C -1.017 175.282 176.300 -0.002 0.000 1.010 9 R CA -1.078 55.017 56.100 -0.007 0.000 0.930 9 R CB 2.461 32.760 30.300 -0.001 0.000 1.218 9 R HN 0.406 nan 8.270 nan 0.000 0.473 10 R N 1.658 122.161 120.500 0.005 0.000 4.200 10 R HA 0.036 4.376 4.340 -0.000 0.000 0.288 10 R C -1.583 174.724 176.300 0.011 0.000 1.035 10 R CA -0.505 55.598 56.100 0.005 0.000 1.305 10 R CB 0.578 30.880 30.300 0.003 0.000 1.269 10 R HN 0.789 nan 8.270 nan 0.000 0.508 11 K N 3.777 124.183 120.400 0.010 0.000 3.393 11 K HA -0.224 4.096 4.320 -0.000 0.000 0.272 11 K C -0.050 176.561 176.600 0.018 0.000 1.004 11 K CA 1.109 57.404 56.287 0.013 0.000 0.764 11 K CB -0.550 31.958 32.500 0.013 0.000 1.373 11 K HN 0.830 nan 8.250 nan 0.000 0.458 12 E N -4.110 116.100 120.200 0.018 0.000 3.912 12 E HA -0.281 4.069 4.350 -0.000 0.000 0.335 12 E C 0.171 176.787 176.600 0.026 0.000 0.654 12 E CA 1.852 58.264 56.400 0.021 0.000 1.177 12 E CB -1.420 28.293 29.700 0.022 0.000 1.650 12 E HN 0.713 nan 8.360 nan 0.000 0.430 13 A N 1.208 124.045 122.820 0.028 0.000 2.366 13 A HA 0.541 4.861 4.320 -0.000 0.000 0.272 13 A C 0.252 177.852 177.584 0.026 0.000 1.135 13 A CA -0.077 51.982 52.037 0.037 0.000 0.804 13 A CB 1.004 20.032 19.000 0.045 0.000 1.064 13 A HN 0.028 nan 8.150 nan 0.000 0.499 14 V N 0.704 120.634 119.914 0.027 0.000 2.971 14 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 14 V C -0.008 176.087 176.094 0.001 0.000 1.130 14 V CA -0.265 62.042 62.300 0.011 0.000 0.964 14 V CB 1.833 33.666 31.823 0.016 0.000 1.029 14 V HN 1.405 nan 8.190 nan 0.000 0.427 15 A N 3.411 126.213 122.820 -0.029 0.000 2.374 15 A HA 0.799 5.119 4.320 -0.000 0.000 0.305 15 A C -0.540 176.968 177.584 -0.126 0.000 1.053 15 A CA -0.763 51.232 52.037 -0.071 0.000 0.726 15 A CB 1.416 20.374 19.000 -0.071 0.000 1.229 15 A HN 0.776 nan 8.150 nan 0.000 0.431 16 R N 1.930 122.324 120.500 -0.177 0.000 2.230 16 R HA 0.412 4.752 4.340 -0.000 0.000 0.337 16 R C -1.113 174.823 176.300 -0.606 0.000 1.063 16 R CA -0.304 55.648 56.100 -0.246 0.000 0.935 16 R CB 1.206 31.312 30.300 -0.323 0.000 1.121 16 R HN 0.441 nan 8.270 nan 0.000 0.486 17 V N 5.850 125.461 119.914 -0.505 0.000 2.334 17 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 17 V C -0.277 175.721 176.094 -0.160 0.000 1.040 17 V CA -0.289 61.772 62.300 -0.399 0.000 0.866 17 V CB 0.366 32.015 31.823 -0.290 0.000 1.019 17 V HN 0.558 nan 8.190 nan 0.000 0.468 18 F N 5.631 125.699 119.950 0.196 0.000 2.334 18 F HA 0.484 5.011 4.527 -0.000 0.000 0.367 18 F C 0.266 176.184 175.800 0.197 0.000 1.115 18 F CA -0.591 57.563 58.000 0.257 0.000 1.116 18 F CB 0.810 39.957 39.000 0.244 0.000 1.230 18 F HN 0.225 nan 8.300 nan 0.000 0.484 19 L N 4.988 126.429 121.223 0.362 0.000 2.326 19 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 19 L C -0.169 176.879 176.870 0.296 0.000 1.092 19 L CA -0.408 54.583 54.840 0.252 0.000 0.810 19 L CB 1.150 43.251 42.059 0.071 0.000 1.153 19 L HN 0.620 nan 8.230 nan 0.000 0.439 20 R N 3.470 124.101 120.500 0.218 0.000 2.522 20 R HA 0.354 4.694 4.340 -0.000 0.000 0.283 20 R C -2.672 173.571 176.300 -0.095 0.000 1.074 20 R CA -1.974 54.187 56.100 0.101 0.000 0.925 20 R CB 1.851 32.206 30.300 0.091 0.000 1.205 20 R HN 0.283 nan 8.270 nan 0.000 0.436 21 P HA 0.077 nan 4.420 nan 0.000 0.265 21 P C 0.100 177.198 177.300 -0.337 0.000 1.187 21 P CA 0.432 63.182 63.100 -0.584 0.000 0.766 21 P CB 0.886 32.338 31.700 -0.414 0.000 0.820 22 G N 2.261 110.849 108.800 -0.354 0.000 2.591 22 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.104 22 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.104 22 G C -0.380 174.441 174.900 -0.130 0.000 1.097 22 G CA -0.348 44.645 45.100 -0.180 0.000 1.076 22 G HN 0.496 nan 8.290 nan 0.000 0.485 23 N N -0.321 118.341 118.700 -0.063 0.000 2.525 23 N HA 0.452 5.192 4.740 -0.000 0.000 0.270 23 N C 1.499 177.014 175.510 0.008 0.000 1.324 23 N CA 0.171 53.207 53.050 -0.023 0.000 0.849 23 N CB 0.278 38.761 38.487 -0.007 0.000 1.130 23 N HN 0.711 nan 8.380 nan 0.000 0.417 24 G N -0.825 107.993 108.800 0.029 0.000 3.044 24 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.223 24 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.223 24 G C 0.019 174.953 174.900 0.058 0.000 1.123 24 G CA -0.316 44.813 45.100 0.050 0.000 0.765 24 G HN 0.234 nan 8.290 nan 0.000 0.546 25 K N 1.753 122.184 120.400 0.051 0.000 2.320 25 K HA 0.126 4.446 4.320 -0.000 0.000 0.269 25 K C -0.705 175.942 176.600 0.079 0.000 1.182 25 K CA 0.087 56.414 56.287 0.065 0.000 1.190 25 K CB -0.072 32.455 32.500 0.045 0.000 0.850 25 K HN -0.029 nan 8.250 nan 0.000 0.467 26 V N 3.504 123.480 119.914 0.105 0.000 2.769 26 V HA 0.430 4.550 4.120 -0.000 0.000 0.312 26 V C -0.242 175.959 176.094 0.179 0.000 1.058 26 V CA -0.613 61.743 62.300 0.093 0.000 0.952 26 V CB 2.211 34.010 31.823 -0.040 0.000 1.019 26 V HN 0.823 nan 8.190 nan 0.000 0.445 27 T N 2.235 116.904 114.554 0.192 0.000 3.933 27 T HA 0.274 4.624 4.350 -0.000 0.000 0.357 27 T C -1.031 173.816 174.700 0.245 0.000 1.077 27 T CA -0.375 61.867 62.100 0.237 0.000 1.082 27 T CB 1.330 70.317 68.868 0.199 0.000 1.158 27 T HN 0.355 nan 8.240 nan 0.000 0.472 28 V N 4.888 124.918 119.914 0.192 0.000 2.333 28 V HA 0.398 4.518 4.120 -0.000 0.000 0.274 28 V C 0.459 176.495 176.094 -0.096 0.000 1.028 28 V CA -0.938 61.407 62.300 0.074 0.000 0.851 28 V CB 0.565 32.508 31.823 0.200 0.000 1.000 28 V HN 1.022 nan 8.190 nan 0.000 0.456 29 N N 4.100 122.764 118.700 -0.059 0.000 2.727 29 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 29 N C 0.686 176.179 175.510 -0.029 0.000 1.040 29 N CA 1.422 54.430 53.050 -0.069 0.000 0.712 29 N CB -0.899 37.464 38.487 -0.206 0.000 0.912 29 N HN 1.564 nan 8.380 nan 0.000 0.545 30 G N -0.190 108.686 108.800 0.127 0.000 2.697 30 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.240 30 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.240 30 G C -0.712 174.191 174.900 0.004 0.000 1.346 30 G CA 0.406 45.545 45.100 0.064 0.000 0.887 30 G HN 0.680 nan 8.290 nan 0.000 0.569 31 Q N -1.106 118.694 119.800 0.001 0.000 3.239 31 Q HA -0.129 4.211 4.340 -0.000 0.000 0.025 31 Q C -0.286 175.754 176.000 0.067 0.000 1.712 31 Q CA 1.180 56.986 55.803 0.005 0.000 0.239 31 Q CB -0.238 28.461 28.738 -0.065 0.000 0.585 31 Q HN 0.989 nan 8.270 nan 0.000 0.322 32 D N 0.823 121.272 120.400 0.082 0.000 2.424 32 D HA 0.068 4.708 4.640 -0.000 0.000 0.244 32 D C 0.901 177.321 176.300 0.200 0.000 1.134 32 D CA 0.018 54.097 54.000 0.132 0.000 0.881 32 D CB 0.305 41.162 40.800 0.094 0.000 1.191 32 D HN 0.411 nan 8.370 nan 0.000 0.445 33 F N 4.396 124.430 119.950 0.139 0.000 2.065 33 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 33 F C 1.356 177.314 175.800 0.263 0.000 1.112 33 F CA 1.433 59.575 58.000 0.238 0.000 1.212 33 F CB -0.464 38.680 39.000 0.239 0.000 0.975 33 F HN 0.335 nan 8.300 nan 0.000 0.476 34 N N 0.537 119.224 118.700 -0.022 0.000 2.601 34 N HA -0.018 4.722 4.740 -0.000 0.000 0.201 34 N C 1.107 176.572 175.510 -0.075 0.000 1.355 34 N CA 0.943 53.904 53.050 -0.148 0.000 0.880 34 N CB -0.175 38.309 38.487 -0.004 0.000 1.071 34 N HN 0.633 nan 8.380 nan 0.000 0.454 35 E N -1.293 118.877 120.200 -0.050 0.000 2.684 35 E HA 0.004 4.354 4.350 -0.000 0.000 0.204 35 E C 0.836 177.396 176.600 -0.067 0.000 0.900 35 E CA -0.130 56.253 56.400 -0.030 0.000 1.481 35 E CB -0.715 28.994 29.700 0.015 0.000 1.468 35 E HN 0.200 nan 8.360 nan 0.000 0.778 36 Y N 0.382 120.510 120.300 -0.286 0.000 2.680 36 Y HA 0.226 4.776 4.550 -0.000 0.000 0.303 36 Y C -0.335 175.012 175.900 -0.923 0.000 1.166 36 Y CA 0.559 58.326 58.100 -0.554 0.000 1.344 36 Y CB -0.080 37.997 38.460 -0.638 0.000 1.002 36 Y HN 0.072 nan 8.280 nan 0.000 0.537 37 F N 0.309 120.131 119.950 -0.214 0.000 2.556 37 F HA 0.211 4.737 4.527 -0.000 0.000 0.384 37 F C 0.049 175.718 175.800 -0.217 0.000 1.493 37 F CA -0.705 57.120 58.000 -0.292 0.000 1.119 37 F CB -0.073 38.711 39.000 -0.361 0.000 1.280 37 F HN -0.187 nan 8.300 nan 0.000 0.525 38 Q N 1.335 121.099 119.800 -0.060 0.000 2.307 38 Q HA 0.450 4.790 4.340 -0.000 0.000 0.261 38 Q C 0.992 176.973 176.000 -0.032 0.000 1.051 38 Q CA 0.755 56.531 55.803 -0.044 0.000 0.911 38 Q CB 0.845 29.557 28.738 -0.044 0.000 1.227 38 Q HN 0.748 nan 8.270 nan 0.000 0.418 39 G N 4.026 112.811 108.800 -0.025 0.000 2.140 39 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.211 39 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.211 39 G C -0.472 174.416 174.900 -0.019 0.000 1.013 39 G CA 0.049 45.137 45.100 -0.021 0.000 0.705 39 G HN 0.557 nan 8.290 nan 0.000 0.508 40 L N -0.071 121.140 121.223 -0.019 0.000 2.404 40 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 40 L C 1.469 178.315 176.870 -0.040 0.000 0.980 40 L CA -1.351 53.476 54.840 -0.022 0.000 0.836 40 L CB 1.873 43.930 42.059 -0.003 0.000 1.238 40 L HN -0.093 nan 8.230 nan 0.000 0.408 41 V N 0.879 120.772 119.914 -0.036 0.000 2.970 41 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 41 V C 2.267 178.331 176.094 -0.048 0.000 1.100 41 V CA 0.902 63.180 62.300 -0.036 0.000 1.122 41 V CB -0.805 31.004 31.823 -0.024 0.000 0.721 41 V HN 0.757 nan 8.190 nan 0.000 0.483 42 R N 0.760 121.222 120.500 -0.063 0.000 2.241 42 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 42 R C 2.343 178.564 176.300 -0.132 0.000 1.101 42 R CA 1.204 57.253 56.100 -0.084 0.000 0.995 42 R CB -0.899 29.348 30.300 -0.087 0.000 0.870 42 R HN 0.558 nan 8.270 nan 0.000 0.463 43 A N 1.315 124.034 122.820 -0.169 0.000 1.859 43 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 43 A C 2.319 179.879 177.584 -0.040 0.000 1.242 43 A CA 2.741 54.626 52.037 -0.254 0.000 0.661 43 A CB -1.187 17.665 19.000 -0.247 0.000 0.842 43 A HN 0.231 nan 8.150 nan 0.000 0.455 44 V N -2.189 117.736 119.914 0.019 0.000 2.688 44 V HA -0.076 4.044 4.120 -0.000 0.000 0.256 44 V C 2.458 178.595 176.094 0.071 0.000 1.084 44 V CA 2.022 64.384 62.300 0.104 0.000 1.103 44 V CB -1.703 30.160 31.823 0.068 0.000 0.688 44 V HN 0.749 nan 8.190 nan 0.000 0.480 45 A N 0.776 123.609 122.820 0.022 0.000 1.986 45 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 45 A C 2.538 180.139 177.584 0.028 0.000 1.171 45 A CA 2.605 54.653 52.037 0.018 0.000 0.640 45 A CB -1.057 17.935 19.000 -0.012 0.000 0.811 45 A HN 1.089 nan 8.150 nan 0.000 0.451 46 A N -0.765 122.063 122.820 0.012 0.000 1.902 46 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 46 A C 1.582 179.149 177.584 -0.029 0.000 1.181 46 A CA 1.517 53.544 52.037 -0.016 0.000 0.623 46 A CB -0.428 18.544 19.000 -0.046 0.000 0.818 46 A HN 0.421 nan 8.150 nan 0.000 0.443 47 L N 0.181 121.394 121.223 -0.017 0.000 2.660 47 L HA 0.130 4.470 4.340 -0.000 0.000 0.238 47 L C 1.702 178.560 176.870 -0.021 0.000 1.161 47 L CA 0.770 55.578 54.840 -0.053 0.000 0.937 47 L CB -0.559 41.479 42.059 -0.034 0.000 1.122 47 L HN 0.380 nan 8.230 nan 0.000 0.435 48 E N 0.870 121.085 120.200 0.025 0.000 2.106 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 48 E C -0.554 176.037 176.600 -0.016 0.000 0.984 48 E CA 1.149 57.592 56.400 0.072 0.000 0.806 48 E CB -0.703 29.109 29.700 0.185 0.000 0.750 48 E HN 0.294 nan 8.360 nan 0.000 0.458 49 P HA -0.137 nan 4.420 nan 0.000 0.217 49 P C 1.306 178.434 177.300 -0.287 0.000 1.150 49 P CA 1.093 63.901 63.100 -0.487 0.000 0.832 49 P CB -0.037 31.370 31.700 -0.488 0.000 0.787 50 L N -0.708 120.401 121.223 -0.190 0.000 2.131 50 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 50 L C 2.905 179.723 176.870 -0.087 0.000 1.092 50 L CA 1.355 56.107 54.840 -0.147 0.000 0.759 50 L CB -0.740 41.246 42.059 -0.122 0.000 0.903 50 L HN -0.106 nan 8.230 nan 0.000 0.435 51 R N 0.107 120.570 120.500 -0.062 0.000 2.153 51 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 51 R C 1.954 178.232 176.300 -0.037 0.000 1.072 51 R CA 0.893 56.977 56.100 -0.026 0.000 0.990 51 R CB -0.184 30.119 30.300 0.004 0.000 0.889 51 R HN 0.266 nan 8.270 nan 0.000 0.452 52 A N 0.881 123.655 122.820 -0.076 0.000 2.291 52 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 52 A C 1.344 178.858 177.584 -0.117 0.000 1.262 52 A CA 0.559 52.545 52.037 -0.085 0.000 0.867 52 A CB 0.018 18.940 19.000 -0.130 0.000 0.888 52 A HN 0.222 nan 8.150 nan 0.000 0.487 53 V N -6.302 113.557 119.914 -0.092 0.000 3.686 53 V HA 0.220 4.340 4.120 -0.000 0.000 0.299 53 V C 0.188 176.275 176.094 -0.013 0.000 1.607 53 V CA 0.394 62.651 62.300 -0.071 0.000 1.172 53 V CB -0.384 31.441 31.823 0.004 0.000 0.972 53 V HN 0.263 nan 8.190 nan 0.000 0.442 54 D N 1.320 121.711 120.400 -0.014 0.000 2.593 54 D HA -0.260 4.380 4.640 -0.000 0.000 0.176 54 D C 1.308 177.632 176.300 0.040 0.000 1.580 54 D CA 2.101 56.110 54.000 0.015 0.000 1.831 54 D CB -1.573 39.243 40.800 0.028 0.000 1.384 54 D HN 1.100 nan 8.370 nan 0.000 0.479 55 A N 0.844 123.696 122.820 0.053 0.000 2.190 55 A HA 0.270 4.590 4.320 -0.000 0.000 0.226 55 A C 1.912 179.547 177.584 0.084 0.000 1.402 55 A CA 0.454 52.564 52.037 0.122 0.000 1.288 55 A CB -0.846 18.218 19.000 0.107 0.000 0.833 55 A HN 0.417 nan 8.150 nan 0.000 0.564 56 L N -1.581 119.668 121.223 0.043 0.000 2.270 56 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 56 L C 2.064 178.970 176.870 0.059 0.000 1.104 56 L CA 1.319 56.177 54.840 0.031 0.000 0.804 56 L CB 0.069 42.136 42.059 0.014 0.000 0.937 56 L HN 0.444 nan 8.230 nan 0.000 0.450 57 G N -1.439 107.400 108.800 0.065 0.000 3.020 57 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 57 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 57 G C 1.468 176.395 174.900 0.046 0.000 1.144 57 G CA -0.261 44.870 45.100 0.052 0.000 0.760 57 G HN 0.190 nan 8.290 nan 0.000 0.548 58 R N -0.667 119.883 120.500 0.084 0.000 2.397 58 R HA 0.354 4.694 4.340 -0.000 0.000 0.241 58 R C -0.869 175.356 176.300 -0.124 0.000 0.914 58 R CA -0.245 55.859 56.100 0.006 0.000 1.071 58 R CB 0.077 30.398 30.300 0.035 0.000 1.116 58 R HN 0.166 nan 8.270 nan 0.000 0.524 59 F N 0.663 120.563 119.950 -0.084 0.000 2.536 59 F HA 0.319 4.846 4.527 -0.000 0.000 0.322 59 F C -0.170 175.584 175.800 -0.078 0.000 1.144 59 F CA -1.031 56.899 58.000 -0.117 0.000 0.924 59 F CB 1.597 40.485 39.000 -0.187 0.000 1.181 59 F HN -0.143 nan 8.300 nan 0.000 0.438 60 D N 1.954 122.387 120.400 0.054 0.000 2.398 60 D HA 0.688 5.328 4.640 -0.000 0.000 0.247 60 D C -0.638 175.732 176.300 0.117 0.000 1.227 60 D CA 0.010 54.050 54.000 0.067 0.000 0.980 60 D CB 1.506 42.325 40.800 0.033 0.000 1.106 60 D HN 0.606 nan 8.370 nan 0.000 0.493 61 A N 0.827 123.719 122.820 0.120 0.000 2.511 61 A HA 0.250 4.570 4.320 -0.000 0.000 0.292 61 A C -1.863 175.858 177.584 0.227 0.000 1.045 61 A CA -0.721 51.406 52.037 0.149 0.000 0.870 61 A CB 0.438 19.466 19.000 0.046 0.000 1.361 61 A HN 0.369 nan 8.150 nan 0.000 0.396 62 Y N 4.052 124.451 120.300 0.166 0.000 2.404 62 Y HA 0.642 5.192 4.550 -0.000 0.000 0.344 62 Y C -0.692 175.298 175.900 0.152 0.000 0.970 62 Y CA -1.390 56.832 58.100 0.203 0.000 1.180 62 Y CB 0.295 38.942 38.460 0.312 0.000 1.138 62 Y HN 0.529 nan 8.280 nan 0.000 0.510 63 I N 4.148 124.656 120.570 -0.104 0.000 2.607 63 I HA 0.484 4.654 4.170 -0.000 0.000 0.305 63 I C 0.033 175.910 176.117 -0.399 0.000 0.995 63 I CA -0.482 60.649 61.300 -0.282 0.000 1.148 63 I CB 1.989 39.922 38.000 -0.111 0.000 1.323 63 I HN 0.450 nan 8.210 nan 0.000 0.461 64 T N 3.985 118.311 114.554 -0.380 0.000 3.209 64 T HA 0.313 4.663 4.350 -0.000 0.000 0.366 64 T C -0.816 173.804 174.700 -0.133 0.000 1.293 64 T CA -0.290 61.654 62.100 -0.260 0.000 1.417 64 T CB 0.684 69.400 68.868 -0.253 0.000 1.013 64 T HN 0.412 nan 8.240 nan 0.000 0.572 65 V N 3.384 123.266 119.914 -0.054 0.000 2.439 65 V HA 0.879 4.999 4.120 -0.000 0.000 0.282 65 V C -0.554 175.564 176.094 0.041 0.000 1.039 65 V CA -0.314 61.997 62.300 0.018 0.000 0.913 65 V CB 1.425 33.313 31.823 0.107 0.000 0.983 65 V HN 0.631 nan 8.190 nan 0.000 0.460 66 R N 3.702 124.226 120.500 0.039 0.000 2.668 66 R HA 0.780 5.120 4.340 -0.000 0.000 0.272 66 R C -0.397 175.932 176.300 0.047 0.000 1.019 66 R CA 0.301 56.429 56.100 0.046 0.000 0.894 66 R CB 1.731 32.047 30.300 0.026 0.000 1.228 66 R HN 1.647 nan 8.270 nan 0.000 0.460 67 G N 0.674 109.506 108.800 0.053 0.000 2.690 67 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 67 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 67 G C 0.227 175.159 174.900 0.054 0.000 1.277 67 G CA -0.128 44.999 45.100 0.046 0.000 0.799 67 G HN 1.559 nan 8.290 nan 0.000 0.613 68 G N -0.613 108.214 108.800 0.045 0.000 2.804 68 G HA2 0.471 4.431 3.960 -0.000 0.000 0.230 68 G HA3 0.471 4.431 3.960 -0.000 0.000 0.230 68 G C 1.128 176.060 174.900 0.053 0.000 1.386 68 G CA 0.791 45.917 45.100 0.043 0.000 0.875 68 G HN 2.555 nan 8.290 nan 0.000 0.557 69 G N -1.133 107.694 108.800 0.046 0.000 2.547 69 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 69 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 69 G C 0.899 175.836 174.900 0.063 0.000 1.211 69 G CA 0.685 45.813 45.100 0.047 0.000 0.950 69 G HN 0.910 nan 8.290 nan 0.000 0.504 70 K N 0.025 120.458 120.400 0.056 0.000 1.977 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.218 70 K C 2.815 179.466 176.600 0.085 0.000 1.051 70 K CA 2.187 58.520 56.287 0.078 0.000 0.953 70 K CB -0.712 31.806 32.500 0.030 0.000 0.727 70 K HN 0.408 nan 8.250 nan 0.000 0.445 71 S N -0.728 114.993 115.700 0.034 0.000 2.402 71 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 71 S C 1.994 176.596 174.600 0.003 0.000 1.030 71 S CA 1.720 59.919 58.200 -0.002 0.000 1.003 71 S CB -0.837 62.355 63.200 -0.012 0.000 0.813 71 S HN 0.557 nan 8.310 nan 0.000 0.477 72 G N 0.194 109.009 108.800 0.024 0.000 2.422 72 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 72 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 72 G C 1.423 176.345 174.900 0.037 0.000 1.140 72 G CA 0.679 45.794 45.100 0.024 0.000 0.775 72 G HN 0.630 nan 8.290 nan 0.000 0.545 73 Q N -0.353 119.492 119.800 0.076 0.000 2.084 73 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 73 Q C 2.516 178.560 176.000 0.072 0.000 0.978 73 Q CA 1.038 56.911 55.803 0.116 0.000 0.844 73 Q CB -0.203 28.682 28.738 0.245 0.000 0.898 73 Q HN 0.472 nan 8.270 nan 0.000 0.426 74 I N 1.373 121.947 120.570 0.006 0.000 2.264 74 I HA -0.278 3.891 4.170 -0.000 0.000 0.248 74 I C 1.840 177.932 176.117 -0.041 0.000 1.111 74 I CA 1.393 62.640 61.300 -0.088 0.000 1.382 74 I CB -0.401 37.476 38.000 -0.204 0.000 1.060 74 I HN 0.122 nan 8.210 nan 0.000 0.418 75 D N 0.533 120.920 120.400 -0.022 0.000 2.097 75 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 75 D C 2.326 178.621 176.300 -0.007 0.000 0.989 75 D CA 1.687 55.679 54.000 -0.013 0.000 0.827 75 D CB -0.165 40.629 40.800 -0.010 0.000 0.966 75 D HN 0.349 nan 8.370 nan 0.000 0.456 76 A N 0.964 123.784 122.820 -0.000 0.000 1.883 76 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 76 A C 2.435 180.003 177.584 -0.027 0.000 1.186 76 A CA 1.043 53.076 52.037 -0.007 0.000 0.624 76 A CB -0.800 18.204 19.000 0.007 0.000 0.822 76 A HN 0.205 nan 8.150 nan 0.000 0.444 77 I N -0.430 120.129 120.570 -0.018 0.000 2.127 77 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 77 I C 2.583 178.663 176.117 -0.061 0.000 1.075 77 I CA 2.054 63.328 61.300 -0.045 0.000 1.334 77 I CB -0.337 37.653 38.000 -0.018 0.000 1.040 77 I HN 0.415 nan 8.210 nan 0.000 0.405 78 K N 0.942 121.321 120.400 -0.035 0.000 2.089 78 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 78 K C 2.240 178.843 176.600 0.005 0.000 1.048 78 K CA 1.623 57.907 56.287 -0.006 0.000 0.926 78 K CB -0.155 32.367 32.500 0.037 0.000 0.714 78 K HN 0.279 nan 8.250 nan 0.000 0.448 79 L N 0.504 121.726 121.223 -0.002 0.000 2.072 79 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 79 L C 2.228 179.060 176.870 -0.063 0.000 1.079 79 L CA 2.058 56.895 54.840 -0.005 0.000 0.752 79 L CB -1.409 40.645 42.059 -0.008 0.000 0.906 79 L HN 0.439 nan 8.230 nan 0.000 0.436 80 G N 0.720 109.457 108.800 -0.104 0.000 2.545 80 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 80 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 80 G C 1.626 176.410 174.900 -0.193 0.000 1.218 80 G CA 1.193 46.182 45.100 -0.185 0.000 0.787 80 G HN 0.409 nan 8.290 nan 0.000 0.571 81 I N 1.601 122.072 120.570 -0.166 0.000 2.151 81 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 81 I C 3.344 179.364 176.117 -0.161 0.000 1.080 81 I CA 1.213 62.411 61.300 -0.169 0.000 1.339 81 I CB -0.351 37.547 38.000 -0.170 0.000 1.039 81 I HN 0.279 nan 8.210 nan 0.000 0.409 82 A N 0.933 123.672 122.820 -0.135 0.000 1.908 82 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 82 A C 2.363 179.892 177.584 -0.092 0.000 1.181 82 A CA 1.743 53.701 52.037 -0.132 0.000 0.627 82 A CB -0.616 18.347 19.000 -0.062 0.000 0.818 82 A HN 0.391 nan 8.150 nan 0.000 0.445 83 R N -0.508 119.941 120.500 -0.085 0.000 2.115 83 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 83 R C 2.457 178.723 176.300 -0.057 0.000 1.111 83 R CA 0.954 57.012 56.100 -0.070 0.000 0.976 83 R CB -0.474 29.767 30.300 -0.099 0.000 0.870 83 R HN 0.514 nan 8.270 nan 0.000 0.445 84 A N 2.240 125.012 122.820 -0.080 0.000 1.835 84 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 84 A C 2.147 179.814 177.584 0.139 0.000 1.199 84 A CA 1.664 53.711 52.037 0.017 0.000 0.615 84 A CB -0.617 18.372 19.000 -0.019 0.000 0.838 84 A HN 0.325 nan 8.150 nan 0.000 0.444 85 L N -1.799 119.425 121.223 0.001 0.000 2.551 85 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 85 L C 1.773 178.623 176.870 -0.033 0.000 1.153 85 L CA 1.327 56.153 54.840 -0.024 0.000 0.851 85 L CB -0.594 41.251 42.059 -0.356 0.000 0.959 85 L HN 0.086 nan 8.230 nan 0.000 0.451 86 V N -0.615 119.292 119.914 -0.012 0.000 3.354 86 V HA -0.071 4.049 4.120 -0.000 0.000 0.258 86 V C 2.434 178.528 176.094 -0.001 0.000 1.159 86 V CA 1.303 63.602 62.300 -0.002 0.000 1.125 86 V CB 0.199 32.033 31.823 0.018 0.000 0.774 86 V HN 0.789 nan 8.190 nan 0.000 0.464 87 Q N 0.076 119.888 119.800 0.020 0.000 1.941 87 Q HA -0.243 4.097 4.340 -0.000 0.000 0.201 87 Q C 1.293 177.263 176.000 -0.050 0.000 0.982 87 Q CA 1.899 57.702 55.803 0.001 0.000 0.839 87 Q CB -0.396 28.365 28.738 0.038 0.000 0.904 87 Q HN 0.713 nan 8.270 nan 0.000 0.427 88 Y N 1.547 121.713 120.300 -0.223 0.000 3.007 88 Y HA 0.138 4.688 4.550 -0.000 0.000 0.390 88 Y C -0.738 175.018 175.900 -0.239 0.000 1.065 88 Y CA -0.145 57.706 58.100 -0.416 0.000 1.845 88 Y CB -0.178 37.524 38.460 -1.263 0.000 1.828 88 Y HN 0.229 nan 8.280 nan 0.000 0.458 89 N N 1.306 119.969 118.700 -0.062 0.000 3.804 89 N HA -0.017 4.723 4.740 -0.000 0.000 0.127 89 N C -2.616 172.857 175.510 -0.061 0.000 1.217 89 N CA -0.188 52.768 53.050 -0.156 0.000 1.795 89 N CB 0.514 38.641 38.487 -0.600 0.000 1.663 89 N HN 0.171 nan 8.380 nan 0.000 0.723 90 P HA -0.085 nan 4.420 nan 0.000 0.231 90 P C 0.485 177.833 177.300 0.080 0.000 1.158 90 P CA 1.082 64.194 63.100 0.021 0.000 0.763 90 P CB 0.260 31.954 31.700 -0.010 0.000 0.805 91 D N -2.005 118.482 120.400 0.145 0.000 2.333 91 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 91 D C 1.405 177.877 176.300 0.286 0.000 0.984 91 D CA 0.483 54.601 54.000 0.196 0.000 0.873 91 D CB -0.795 40.127 40.800 0.203 0.000 0.935 91 D HN 0.161 nan 8.370 nan 0.000 0.521 92 Y N 1.483 121.792 120.300 0.015 0.000 2.475 92 Y HA 0.107 4.657 4.550 -0.000 0.000 0.289 92 Y C 2.506 178.402 175.900 -0.006 0.000 1.121 92 Y CA -0.290 57.809 58.100 -0.002 0.000 1.257 92 Y CB -0.471 37.980 38.460 -0.015 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.555 93 R N 0.660 121.257 120.500 0.162 0.000 2.117 93 R HA -0.227 4.112 4.340 -0.000 0.000 0.243 93 R C 2.244 178.588 176.300 0.073 0.000 1.143 93 R CA 1.379 57.535 56.100 0.094 0.000 0.968 93 R CB -0.328 30.013 30.300 0.069 0.000 0.863 93 R HN 0.276 nan 8.270 nan 0.000 0.444 94 A N 1.419 124.277 122.820 0.064 0.000 1.940 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 94 A C 1.477 179.079 177.584 0.031 0.000 1.176 94 A CA 1.968 54.029 52.037 0.040 0.000 0.631 94 A CB -0.185 18.833 19.000 0.030 0.000 0.814 94 A HN 0.487 nan 8.150 nan 0.000 0.446 95 K N -1.571 118.840 120.400 0.017 0.000 2.593 95 K HA 0.581 4.901 4.320 -0.000 0.000 0.208 95 K C 0.113 176.740 176.600 0.045 0.000 1.051 95 K CA 0.056 56.349 56.287 0.009 0.000 1.111 95 K CB 0.407 32.878 32.500 -0.049 0.000 0.849 95 K HN 0.231 nan 8.250 nan 0.000 0.479 96 L N -0.383 120.894 121.223 0.089 0.000 2.758 96 L HA 0.284 4.624 4.340 -0.000 0.000 0.234 96 L C 1.817 178.860 176.870 0.289 0.000 1.049 96 L CA 0.582 55.521 54.840 0.165 0.000 0.908 96 L CB -0.109 41.972 42.059 0.036 0.000 1.362 96 L HN 0.088 nan 8.230 nan 0.000 0.499 97 K N 1.202 121.695 120.400 0.156 0.000 2.001 97 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 97 K C -0.782 175.868 176.600 0.085 0.000 1.048 97 K CA 1.812 58.168 56.287 0.116 0.000 0.932 97 K CB -1.445 31.096 32.500 0.069 0.000 0.715 97 K HN 0.068 nan 8.250 nan 0.000 0.437 98 P HA -0.135 nan 4.420 nan 0.000 0.216 98 P C 0.532 177.846 177.300 0.025 0.000 1.153 98 P CA 0.984 64.106 63.100 0.037 0.000 0.858 98 P CB 0.029 31.751 31.700 0.036 0.000 0.789 99 L N -1.719 119.551 121.223 0.078 0.000 2.645 99 L HA 0.249 4.589 4.340 -0.000 0.000 0.235 99 L C 0.929 177.648 176.870 -0.250 0.000 1.150 99 L CA 0.593 55.451 54.840 0.029 0.000 0.911 99 L CB -2.025 40.181 42.059 0.246 0.000 1.077 99 L HN 0.098 nan 8.230 nan 0.000 0.438 100 G N 0.120 108.814 108.800 -0.177 0.000 2.920 100 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.210 100 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.210 100 G C 0.066 174.592 174.900 -0.624 0.000 0.806 100 G CA 0.058 44.977 45.100 -0.302 0.000 0.853 100 G HN 0.341 nan 8.290 nan 0.000 0.333 101 F N 0.261 120.201 119.950 -0.016 0.000 2.706 101 F HA 0.255 4.782 4.527 -0.000 0.000 0.370 101 F C 1.475 177.261 175.800 -0.023 0.000 0.828 101 F CA -0.392 57.596 58.000 -0.021 0.000 1.028 101 F CB 0.228 39.217 39.000 -0.019 0.000 0.981 101 F HN 0.332 nan 8.300 nan 0.000 0.617 102 L N 2.545 123.861 121.223 0.155 0.000 2.422 102 L HA 0.409 4.749 4.340 -0.000 0.000 0.256 102 L C -0.879 176.013 176.870 0.037 0.000 1.202 102 L CA 0.424 55.313 54.840 0.081 0.000 1.119 102 L CB -0.384 41.716 42.059 0.068 0.000 1.383 102 L HN 0.093 nan 8.230 nan 0.000 0.411 103 T N -0.467 114.101 114.554 0.023 0.000 2.957 103 T HA 0.192 4.542 4.350 -0.000 0.000 0.336 103 T C 0.606 175.306 174.700 -0.000 0.000 1.462 103 T CA -0.721 61.382 62.100 0.004 0.000 1.073 103 T CB 2.667 71.530 68.868 -0.008 0.000 1.319 103 T HN 0.247 nan 8.240 nan 0.000 0.485 104 R N 1.055 121.554 120.500 -0.003 0.000 2.193 104 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 104 R C -0.247 176.049 176.300 -0.007 0.000 1.055 104 R CA 0.833 56.931 56.100 -0.004 0.000 0.995 104 R CB -0.298 30.001 30.300 -0.002 0.000 0.893 104 R HN 0.881 nan 8.270 nan 0.000 0.459 105 D N -1.374 119.020 120.400 -0.010 0.000 3.916 105 D HA -0.151 4.489 4.640 -0.000 0.000 0.250 105 D C 0.159 176.454 176.300 -0.008 0.000 1.058 105 D CA 0.768 54.760 54.000 -0.012 0.000 1.130 105 D CB -0.823 39.968 40.800 -0.015 0.000 0.913 105 D HN 0.270 nan 8.370 nan 0.000 0.418 106 A N 3.851 126.667 122.820 -0.007 0.000 2.248 106 A HA -0.047 4.273 4.320 -0.000 0.000 0.210 106 A C 1.231 178.813 177.584 -0.003 0.000 1.174 106 A CA 0.597 52.632 52.037 -0.003 0.000 0.750 106 A CB 0.019 19.017 19.000 -0.003 0.000 0.780 106 A HN 0.494 nan 8.150 nan 0.000 0.478 107 R N 0.139 120.635 120.500 -0.006 0.000 2.473 107 R HA 0.255 4.595 4.340 -0.000 0.000 0.315 107 R C -0.428 175.872 176.300 -0.001 0.000 0.972 107 R CA 0.631 56.728 56.100 -0.005 0.000 1.047 107 R CB 0.028 30.323 30.300 -0.008 0.000 0.932 107 R HN 0.337 nan 8.270 nan 0.000 0.411 108 V N -0.602 119.312 119.914 0.001 0.000 3.147 108 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 108 V C -0.014 176.084 176.094 0.006 0.000 1.209 108 V CA -1.414 60.889 62.300 0.004 0.000 1.023 108 V CB 1.857 33.684 31.823 0.005 0.000 1.059 108 V HN 0.403 nan 8.190 nan 0.000 0.435 109 V N 0.743 120.662 119.914 0.008 0.000 2.434 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.281 109 V C 0.532 176.633 176.094 0.011 0.000 1.005 109 V CA 0.275 62.581 62.300 0.010 0.000 1.089 109 V CB -0.737 31.093 31.823 0.012 0.000 0.978 109 V HN 1.198 nan 8.190 nan 0.000 0.474 110 E N 5.275 125.481 120.200 0.011 0.000 2.366 110 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 110 E C 0.360 176.971 176.600 0.017 0.000 1.051 110 E CA -0.907 55.501 56.400 0.013 0.000 0.884 110 E CB 0.885 30.593 29.700 0.012 0.000 1.006 110 E HN 0.736 nan 8.360 nan 0.000 0.417 111 R N 2.983 123.494 120.500 0.019 0.000 2.502 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.292 111 R C -0.033 176.286 176.300 0.031 0.000 0.998 111 R CA -0.267 55.847 56.100 0.024 0.000 1.056 111 R CB 0.603 30.918 30.300 0.025 0.000 0.939 111 R HN 0.503 nan 8.270 nan 0.000 0.411 112 K N 5.617 126.037 120.400 0.034 0.000 2.351 112 K HA -0.000 4.320 4.320 -0.000 0.000 0.287 112 K C -0.609 176.025 176.600 0.057 0.000 1.068 112 K CA 0.108 56.419 56.287 0.040 0.000 0.998 112 K CB 0.405 32.929 32.500 0.040 0.000 0.968 112 K HN 0.457 nan 8.250 nan 0.000 0.464 113 K N 4.130 124.566 120.400 0.059 0.000 2.219 113 K HA -0.014 4.306 4.320 -0.000 0.000 0.258 113 K C 0.434 177.110 176.600 0.126 0.000 1.008 113 K CA -0.214 56.137 56.287 0.108 0.000 0.928 113 K CB 0.026 32.562 32.500 0.059 0.000 0.983 113 K HN 0.524 nan 8.250 nan 0.000 0.484 114 Y N -2.403 117.879 120.300 -0.031 0.000 2.301 114 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 114 Y C 1.102 176.967 175.900 -0.058 0.000 1.242 114 Y CA -0.234 57.841 58.100 -0.042 0.000 1.323 114 Y CB 0.823 39.263 38.460 -0.033 0.000 1.266 114 Y HN 0.827 nan 8.280 nan 0.000 0.527 115 G N 1.625 110.265 108.800 -0.266 0.000 2.159 115 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 115 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 115 G C -0.366 174.364 174.900 -0.283 0.000 0.977 115 G CA 0.106 44.991 45.100 -0.358 0.000 0.652 115 G HN 0.603 nan 8.290 nan 0.000 0.531 116 K N -1.225 119.039 120.400 -0.227 0.000 2.536 116 K HA 0.490 4.810 4.320 -0.000 0.000 0.269 116 K C 0.322 176.817 176.600 -0.175 0.000 0.965 116 K CA -0.916 55.251 56.287 -0.200 0.000 0.860 116 K CB 0.902 33.337 32.500 -0.107 0.000 1.423 116 K HN 0.066 nan 8.250 nan 0.000 0.438 117 H N 1.000 120.056 119.070 -0.024 0.000 2.436 117 H HA 0.114 4.670 4.556 -0.000 0.000 0.294 117 H C -0.053 175.273 175.328 -0.002 0.000 1.048 117 H CA 1.077 57.119 56.048 -0.009 0.000 1.353 117 H CB 0.653 30.409 29.762 -0.010 0.000 1.414 117 H HN 0.331 nan 8.280 nan 0.000 0.536 118 K N -0.951 119.513 120.400 0.107 0.000 3.307 118 K HA 0.364 4.684 4.320 -0.000 0.000 0.188 118 K C 0.194 176.816 176.600 0.038 0.000 1.063 118 K CA 0.471 56.798 56.287 0.066 0.000 0.949 118 K CB 1.536 34.073 32.500 0.061 0.000 0.707 118 K HN 0.141 nan 8.250 nan 0.000 0.441 119 A N 0.553 123.389 122.820 0.027 0.000 3.661 119 A HA -0.307 4.013 4.320 -0.000 0.000 0.269 119 A C 1.312 178.900 177.584 0.006 0.000 1.056 119 A CA 2.182 54.230 52.037 0.017 0.000 1.159 119 A CB -1.019 17.994 19.000 0.022 0.000 1.105 119 A HN 0.513 nan 8.150 nan 0.000 0.907 120 R N -3.072 117.433 120.500 0.009 0.000 2.834 120 R HA 0.108 4.448 4.340 -0.000 0.000 0.129 120 R C 0.651 176.958 176.300 0.010 0.000 0.870 120 R CA -0.070 56.031 56.100 0.002 0.000 1.989 120 R CB 0.151 30.454 30.300 0.005 0.000 1.647 120 R HN 0.273 nan 8.270 nan 0.000 0.512 121 R N 2.839 123.360 120.500 0.035 0.000 2.498 121 R HA 0.169 4.509 4.340 -0.000 0.000 0.334 121 R C -0.935 175.419 176.300 0.090 0.000 1.106 121 R CA 0.296 56.433 56.100 0.062 0.000 0.995 121 R CB -0.078 30.270 30.300 0.081 0.000 0.989 121 R HN 0.180 nan 8.270 nan 0.000 0.455 122 A N 7.519 130.367 122.820 0.046 0.000 2.388 122 A HA 0.384 4.704 4.320 -0.000 0.000 0.257 122 A C -1.878 175.766 177.584 0.100 0.000 1.095 122 A CA -1.274 50.771 52.037 0.012 0.000 0.791 122 A CB 0.085 19.058 19.000 -0.046 0.000 1.029 122 A HN 0.581 nan 8.150 nan 0.000 0.489 123 P HA -0.014 nan 4.420 nan 0.000 0.267 123 P C -0.501 176.867 177.300 0.114 0.000 1.200 123 P CA -0.025 63.189 63.100 0.189 0.000 0.772 123 P CB 0.406 32.102 31.700 -0.007 0.000 0.855 124 Q N 1.600 121.484 119.800 0.140 0.000 2.283 124 Q HA -0.022 4.318 4.340 -0.000 0.000 0.301 124 Q C -0.038 176.054 176.000 0.153 0.000 1.063 124 Q CA 0.811 56.682 55.803 0.114 0.000 0.952 124 Q CB 0.164 28.953 28.738 0.085 0.000 1.166 124 Q HN 0.540 nan 8.270 nan 0.000 0.381 125 Y N 0.772 121.083 120.300 0.019 0.000 2.282 125 Y HA 0.211 4.761 4.550 -0.000 0.000 0.335 125 Y C 0.800 176.704 175.900 0.008 0.000 1.335 125 Y CA 0.147 58.253 58.100 0.010 0.000 1.529 125 Y CB 1.041 39.504 38.460 0.005 0.000 1.429 125 Y HN 0.899 nan 8.280 nan 0.000 0.563 126 S N 0.638 116.509 115.700 0.286 0.000 2.682 126 S HA 0.231 4.701 4.470 -0.000 0.000 0.280 126 S C -0.668 173.860 174.600 -0.120 0.000 1.207 126 S CA -0.405 57.786 58.200 -0.015 0.000 0.987 126 S CB 1.748 64.980 63.200 0.054 0.000 1.263 126 S HN 0.711 nan 8.310 nan 0.000 0.494 127 K N -0.599 119.762 120.400 -0.064 0.000 2.195 127 K HA 0.101 4.421 4.320 -0.000 0.000 0.153 127 K C -0.461 176.124 176.600 -0.025 0.000 1.989 127 K CA -0.240 56.013 56.287 -0.056 0.000 1.067 127 K CB 0.114 32.533 32.500 -0.134 0.000 1.964 127 K HN 0.536 nan 8.250 nan 0.000 0.482 128 R N 0.000 120.486 120.500 -0.023 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 128 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535