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 1n32_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.550 176.600 -0.083 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 3 Q N -0.886 118.740 119.800 -0.290 0.000 2.511 3 Q HA 0.542 4.882 4.340 -0.000 0.000 0.289 3 Q C -1.920 173.764 176.000 -0.526 0.000 1.021 3 Q CA -0.669 55.037 55.803 -0.161 0.000 0.785 3 Q CB 2.215 30.951 28.738 -0.003 0.000 1.472 3 Q HN 0.065 nan 8.270 nan 0.000 0.411 4 Y N 0.293 120.804 120.300 0.352 0.000 2.401 4 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 4 Y C -1.323 174.786 175.900 0.348 0.000 1.071 4 Y CA -0.748 57.562 58.100 0.350 0.000 1.049 4 Y CB 1.493 40.188 38.460 0.393 0.000 1.239 4 Y HN 0.593 nan 8.280 nan 0.000 0.437 5 Y N 1.379 121.831 120.300 0.253 0.000 2.534 5 Y HA 0.912 5.462 4.550 -0.000 0.000 0.329 5 Y C -0.095 175.816 175.900 0.019 0.000 1.154 5 Y CA -0.967 57.173 58.100 0.067 0.000 1.192 5 Y CB 2.182 40.667 38.460 0.040 0.000 1.275 5 Y HN 0.707 nan 8.280 nan 0.000 0.491 6 G N 1.371 109.492 108.800 -1.131 0.000 2.667 6 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 6 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 6 G C -0.947 173.273 174.900 -1.133 0.000 1.467 6 G CA -0.299 44.310 45.100 -0.819 0.000 0.852 6 G HN 0.666 nan 8.290 nan 0.000 0.521 7 T N -0.080 114.093 114.554 -0.636 0.000 3.178 7 T HA 0.660 5.010 4.350 -0.000 0.000 0.184 7 T C 1.016 175.582 174.700 -0.224 0.000 0.752 7 T CA 1.073 62.937 62.100 -0.394 0.000 2.066 7 T CB -0.364 68.416 68.868 -0.147 0.000 2.261 7 T HN 2.328 nan 8.240 nan 0.000 0.422 8 G N 1.002 109.728 108.800 -0.123 0.000 3.055 8 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 8 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 8 G C -1.052 173.826 174.900 -0.037 0.000 1.087 8 G CA -0.894 44.161 45.100 -0.075 0.000 0.779 8 G HN 0.564 nan 8.290 nan 0.000 0.599 9 R N 0.376 120.867 120.500 -0.015 0.000 2.710 9 R HA 0.836 5.176 4.340 -0.000 0.000 0.270 9 R C -0.281 176.025 176.300 0.010 0.000 1.021 9 R CA -1.055 55.046 56.100 0.003 0.000 0.889 9 R CB 2.396 32.700 30.300 0.006 0.000 1.243 9 R HN 0.788 nan 8.270 nan 0.000 0.464 10 R N 1.060 121.572 120.500 0.020 0.000 2.634 10 R HA 0.147 4.487 4.340 -0.000 0.000 0.263 10 R C -0.984 175.331 176.300 0.025 0.000 1.060 10 R CA -0.703 55.409 56.100 0.021 0.000 0.898 10 R CB 1.458 31.772 30.300 0.024 0.000 1.253 10 R HN 0.692 nan 8.270 nan 0.000 0.461 11 K N 2.324 122.735 120.400 0.019 0.000 2.945 11 K HA -0.294 4.026 4.320 -0.000 0.000 0.248 11 K C -0.826 175.788 176.600 0.023 0.000 0.911 11 K CA 1.992 58.291 56.287 0.020 0.000 0.672 11 K CB -0.850 31.663 32.500 0.022 0.000 1.291 11 K HN 0.797 nan 8.250 nan 0.000 0.483 12 E N -2.807 117.407 120.200 0.023 0.000 2.267 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.237 12 E C -1.250 175.370 176.600 0.032 0.000 1.170 12 E CA 0.496 56.911 56.400 0.025 0.000 0.704 12 E CB -1.303 28.410 29.700 0.023 0.000 1.234 12 E HN 0.527 nan 8.360 nan 0.000 0.397 13 A N 0.588 123.428 122.820 0.035 0.000 2.486 13 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 13 A C -0.707 176.898 177.584 0.036 0.000 1.048 13 A CA -0.363 51.701 52.037 0.044 0.000 0.696 13 A CB 1.990 21.027 19.000 0.061 0.000 1.278 13 A HN 0.250 nan 8.150 nan 0.000 0.405 14 V N 0.959 120.894 119.914 0.034 0.000 2.409 14 V HA 0.752 4.872 4.120 -0.000 0.000 0.291 14 V C 0.343 176.446 176.094 0.015 0.000 1.020 14 V CA -0.308 62.006 62.300 0.023 0.000 0.848 14 V CB 1.105 32.944 31.823 0.028 0.000 0.990 14 V HN 1.379 nan 8.190 nan 0.000 0.430 15 A N 5.672 128.489 122.820 -0.005 0.000 2.331 15 A HA 0.807 5.127 4.320 -0.000 0.000 0.320 15 A C -0.112 177.426 177.584 -0.076 0.000 1.138 15 A CA -0.824 51.197 52.037 -0.026 0.000 0.790 15 A CB 0.979 19.970 19.000 -0.014 0.000 1.206 15 A HN 0.751 nan 8.150 nan 0.000 0.470 16 R N 1.815 122.269 120.500 -0.077 0.000 2.265 16 R HA 0.504 4.844 4.340 -0.000 0.000 0.319 16 R C -1.255 174.898 176.300 -0.245 0.000 1.006 16 R CA -0.468 55.557 56.100 -0.124 0.000 0.880 16 R CB 1.534 31.829 30.300 -0.009 0.000 1.077 16 R HN 0.402 nan 8.270 nan 0.000 0.454 17 V N 4.896 124.553 119.914 -0.430 0.000 2.378 17 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 17 V C -0.686 175.242 176.094 -0.277 0.000 1.016 17 V CA -0.577 61.545 62.300 -0.296 0.000 0.840 17 V CB 1.117 32.782 31.823 -0.263 0.000 0.994 17 V HN 0.599 nan 8.190 nan 0.000 0.431 18 F N 5.256 125.328 119.950 0.203 0.000 2.434 18 F HA 0.522 5.049 4.527 0.000 0.000 0.367 18 F C 0.156 176.112 175.800 0.260 0.000 1.093 18 F CA -0.473 57.700 58.000 0.288 0.000 1.085 18 F CB 1.145 40.343 39.000 0.330 0.000 1.322 18 F HN 0.233 nan 8.300 nan 0.000 0.452 19 L N 4.254 125.745 121.223 0.448 0.000 2.395 19 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 19 L C -0.042 177.144 176.870 0.527 0.000 1.133 19 L CA -0.432 54.704 54.840 0.493 0.000 0.812 19 L CB 1.045 43.410 42.059 0.510 0.000 1.125 19 L HN 0.561 nan 8.230 nan 0.000 0.452 20 R N 2.018 122.746 120.500 0.381 0.000 2.594 20 R HA 0.351 4.691 4.340 -0.000 0.000 0.265 20 R C -2.759 173.433 176.300 -0.180 0.000 1.070 20 R CA -1.943 54.233 56.100 0.127 0.000 0.909 20 R CB 1.900 32.265 30.300 0.108 0.000 1.243 20 R HN 0.273 nan 8.270 nan 0.000 0.455 21 P HA 0.183 nan 4.420 nan 0.000 0.267 21 P C -0.138 177.036 177.300 -0.210 0.000 1.200 21 P CA 0.257 63.067 63.100 -0.482 0.000 0.772 21 P CB 0.855 32.358 31.700 -0.329 0.000 0.855 22 G N 1.715 110.415 108.800 -0.167 0.000 2.399 22 G HA2 0.033 3.993 3.960 -0.000 0.000 0.256 22 G HA3 0.033 3.993 3.960 -0.000 0.000 0.256 22 G C -0.416 174.462 174.900 -0.037 0.000 1.236 22 G CA -0.483 44.575 45.100 -0.070 0.000 0.914 22 G HN 0.475 nan 8.290 nan 0.000 0.482 23 N N 0.391 119.084 118.700 -0.012 0.000 2.270 23 N HA 0.306 5.046 4.740 -0.000 0.000 0.198 23 N C 1.238 176.753 175.510 0.008 0.000 1.117 23 N CA 1.138 54.187 53.050 -0.001 0.000 0.845 23 N CB 0.925 39.414 38.487 0.003 0.000 0.980 23 N HN 2.232 nan 8.380 nan 0.000 0.486 24 G N 1.079 109.888 108.800 0.016 0.000 2.255 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 24 G C -0.760 174.151 174.900 0.018 0.000 1.083 24 G CA -0.448 44.662 45.100 0.015 0.000 0.826 24 G HN 0.399 nan 8.290 nan 0.000 0.493 25 K N 0.641 121.063 120.400 0.037 0.000 2.250 25 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 25 K C 0.334 176.978 176.600 0.074 0.000 1.098 25 K CA -0.529 55.792 56.287 0.056 0.000 0.916 25 K CB 1.776 34.311 32.500 0.059 0.000 1.209 25 K HN 0.126 nan 8.250 nan 0.000 0.461 26 V N 3.075 123.026 119.914 0.062 0.000 2.383 26 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 26 V C 0.225 176.423 176.094 0.174 0.000 1.036 26 V CA -0.555 61.782 62.300 0.061 0.000 0.889 26 V CB 1.228 32.974 31.823 -0.129 0.000 0.985 26 V HN 0.695 nan 8.190 nan 0.000 0.459 27 T N 3.629 118.298 114.554 0.192 0.000 2.942 27 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 27 T C -0.645 174.143 174.700 0.147 0.000 1.044 27 T CA -0.608 61.619 62.100 0.211 0.000 1.023 27 T CB 2.140 71.166 68.868 0.264 0.000 1.123 27 T HN 0.382 nan 8.240 nan 0.000 0.512 28 V N 2.517 122.478 119.914 0.078 0.000 2.610 28 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 28 V C -0.793 175.169 176.094 -0.221 0.000 1.055 28 V CA -1.206 61.031 62.300 -0.104 0.000 0.902 28 V CB 1.016 32.784 31.823 -0.093 0.000 1.030 28 V HN 0.998 nan 8.190 nan 0.000 0.448 29 N N 2.839 121.405 118.700 -0.224 0.000 2.756 29 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 29 N C 0.894 176.405 175.510 0.002 0.000 1.062 29 N CA 1.477 54.446 53.050 -0.135 0.000 0.696 29 N CB -0.990 37.357 38.487 -0.233 0.000 0.946 29 N HN 1.744 nan 8.380 nan 0.000 0.548 30 G N -0.595 108.271 108.800 0.110 0.000 2.371 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.299 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.299 30 G C -0.295 174.662 174.900 0.095 0.000 1.014 30 G CA 0.840 46.028 45.100 0.145 0.000 1.097 30 G HN 0.723 nan 8.290 nan 0.000 0.512 31 Q N -0.812 119.044 119.800 0.094 0.000 2.386 31 Q HA 0.255 4.595 4.340 -0.000 0.000 0.274 31 Q C -0.952 175.127 176.000 0.132 0.000 1.011 31 Q CA -0.981 54.879 55.803 0.095 0.000 0.867 31 Q CB 1.672 30.462 28.738 0.086 0.000 1.409 31 Q HN 0.320 nan 8.270 nan 0.000 0.395 32 D N 1.538 122.019 120.400 0.135 0.000 2.472 32 D HA -0.065 4.574 4.640 -0.000 0.000 0.237 32 D C 0.606 177.056 176.300 0.250 0.000 1.141 32 D CA 0.340 54.446 54.000 0.177 0.000 0.875 32 D CB 0.657 41.540 40.800 0.137 0.000 1.192 32 D HN 0.485 nan 8.370 nan 0.000 0.450 33 F N 4.419 124.467 119.950 0.163 0.000 2.043 33 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 33 F C 1.881 177.869 175.800 0.313 0.000 1.121 33 F CA 1.579 59.740 58.000 0.268 0.000 1.199 33 F CB -0.353 38.770 39.000 0.205 0.000 0.968 33 F HN 0.454 nan 8.300 nan 0.000 0.478 34 N N 0.443 119.297 118.700 0.256 0.000 2.635 34 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 34 N C 1.485 177.025 175.510 0.050 0.000 1.155 34 N CA 1.077 54.189 53.050 0.103 0.000 0.927 34 N CB -0.182 38.394 38.487 0.147 0.000 0.976 34 N HN 0.508 nan 8.380 nan 0.000 0.448 35 E N -0.171 120.068 120.200 0.065 0.000 2.132 35 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 35 E C 1.720 178.295 176.600 -0.042 0.000 0.951 35 E CA 0.297 56.712 56.400 0.026 0.000 0.843 35 E CB -0.302 29.434 29.700 0.061 0.000 0.807 35 E HN 0.219 nan 8.360 nan 0.000 0.467 36 Y N 0.066 120.227 120.300 -0.231 0.000 2.114 36 Y HA -0.048 4.502 4.550 -0.000 0.000 0.284 36 Y C 0.416 175.942 175.900 -0.622 0.000 1.143 36 Y CA 1.436 59.246 58.100 -0.484 0.000 1.135 36 Y CB -0.100 37.907 38.460 -0.754 0.000 0.980 36 Y HN -0.021 nan 8.280 nan 0.000 0.499 37 F N 1.724 121.545 119.950 -0.215 0.000 2.606 37 F HA 0.213 4.740 4.527 -0.000 0.000 0.347 37 F C 0.552 176.212 175.800 -0.233 0.000 1.207 37 F CA -0.604 57.215 58.000 -0.302 0.000 1.306 37 F CB -0.362 38.380 39.000 -0.430 0.000 1.657 37 F HN -0.078 nan 8.300 nan 0.000 0.606 38 Q N 2.342 122.070 119.800 -0.121 0.000 2.388 38 Q HA 0.129 4.469 4.340 -0.000 0.000 0.246 38 Q C 0.759 176.734 176.000 -0.041 0.000 1.246 38 Q CA 0.162 55.922 55.803 -0.071 0.000 0.895 38 Q CB 0.258 28.941 28.738 -0.092 0.000 1.510 38 Q HN 0.858 nan 8.270 nan 0.000 0.503 39 G N 4.617 113.409 108.800 -0.014 0.000 2.342 39 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 39 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 39 G C 0.045 174.941 174.900 -0.007 0.000 0.922 39 G CA 0.148 45.244 45.100 -0.006 0.000 1.342 39 G HN 0.665 nan 8.290 nan 0.000 0.430 40 L N 1.906 123.132 121.223 0.004 0.000 3.291 40 L HA 0.162 4.502 4.340 -0.000 0.000 0.307 40 L C 2.041 178.914 176.870 0.005 0.000 1.303 40 L CA -0.379 54.466 54.840 0.008 0.000 0.949 40 L CB 0.355 42.435 42.059 0.036 0.000 1.375 40 L HN 0.398 nan 8.230 nan 0.000 0.596 41 V N -1.002 118.914 119.914 0.004 0.000 0.638 41 V HA -0.536 3.584 4.120 -0.000 0.000 0.093 41 V C 2.345 178.441 176.094 0.004 0.000 1.711 41 V CA 2.880 65.183 62.300 0.005 0.000 3.334 41 V CB -1.162 30.664 31.823 0.004 0.000 0.656 41 V HN 0.727 nan 8.190 nan 0.000 0.655 42 R N 0.765 121.264 120.500 -0.001 0.000 2.189 42 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 42 R C 2.390 178.675 176.300 -0.025 0.000 1.074 42 R CA 1.258 57.355 56.100 -0.005 0.000 0.991 42 R CB -0.426 29.872 30.300 -0.003 0.000 0.883 42 R HN 0.726 nan 8.270 nan 0.000 0.457 43 A N 0.638 123.424 122.820 -0.057 0.000 1.923 43 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 43 A C 2.134 179.687 177.584 -0.051 0.000 1.258 43 A CA 2.366 54.295 52.037 -0.179 0.000 0.670 43 A CB -1.154 17.715 19.000 -0.218 0.000 0.834 43 A HN 0.231 nan 8.150 nan 0.000 0.470 44 V N -0.298 119.648 119.914 0.053 0.000 2.311 44 V HA -0.400 3.720 4.120 -0.000 0.000 0.256 44 V C 2.941 179.063 176.094 0.046 0.000 1.077 44 V CA 2.577 64.942 62.300 0.109 0.000 1.067 44 V CB -1.752 30.108 31.823 0.060 0.000 0.659 44 V HN 0.809 nan 8.190 nan 0.000 0.451 45 A N 0.290 123.119 122.820 0.016 0.000 1.883 45 A HA -0.380 3.940 4.320 -0.000 0.000 0.222 45 A C 2.526 180.102 177.584 -0.013 0.000 1.339 45 A CA 3.697 55.742 52.037 0.014 0.000 0.692 45 A CB -1.448 17.559 19.000 0.012 0.000 0.845 45 A HN 0.961 nan 8.150 nan 0.000 0.467 46 A N -0.791 122.010 122.820 -0.031 0.000 2.016 46 A HA -0.241 4.079 4.320 -0.000 0.000 0.225 46 A C 1.946 179.437 177.584 -0.154 0.000 1.230 46 A CA 2.254 54.251 52.037 -0.067 0.000 0.678 46 A CB -0.922 18.055 19.000 -0.037 0.000 0.826 46 A HN 0.809 nan 8.150 nan 0.000 0.484 47 L N -1.722 119.384 121.223 -0.195 0.000 2.607 47 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 47 L C 1.921 178.630 176.870 -0.269 0.000 1.123 47 L CA 0.592 55.266 54.840 -0.277 0.000 0.890 47 L CB -0.237 41.620 42.059 -0.336 0.000 1.103 47 L HN 0.298 nan 8.230 nan 0.000 0.468 48 E N 2.160 122.233 120.200 -0.211 0.000 2.187 48 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 48 E C -0.512 175.764 176.600 -0.539 0.000 1.004 48 E CA 1.756 58.029 56.400 -0.212 0.000 0.813 48 E CB -0.889 28.833 29.700 0.036 0.000 0.736 48 E HN 0.344 nan 8.360 nan 0.000 0.468 49 P HA -0.152 nan 4.420 nan 0.000 0.216 49 P C 1.507 178.434 177.300 -0.621 0.000 1.153 49 P CA 1.150 63.589 63.100 -1.102 0.000 0.848 49 P CB -0.025 31.113 31.700 -0.937 0.000 0.787 50 L N -0.122 120.816 121.223 -0.475 0.000 1.955 50 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 50 L C 2.950 179.639 176.870 -0.303 0.000 1.072 50 L CA 1.709 56.319 54.840 -0.384 0.000 0.755 50 L CB -0.955 40.919 42.059 -0.309 0.000 0.888 50 L HN -0.174 nan 8.230 nan 0.000 0.432 51 R N -0.103 120.252 120.500 -0.242 0.000 2.371 51 R HA -0.141 4.199 4.340 -0.000 0.000 0.226 51 R C 1.760 177.967 176.300 -0.154 0.000 1.132 51 R CA 0.864 56.866 56.100 -0.163 0.000 1.027 51 R CB -0.352 29.877 30.300 -0.119 0.000 0.848 51 R HN 0.390 nan 8.270 nan 0.000 0.479 52 A N 0.197 122.882 122.820 -0.225 0.000 2.275 52 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 52 A C 1.337 178.804 177.584 -0.196 0.000 1.201 52 A CA 0.319 52.253 52.037 -0.171 0.000 0.843 52 A CB 0.496 19.381 19.000 -0.191 0.000 0.873 52 A HN 0.188 nan 8.150 nan 0.000 0.492 53 V N -5.271 114.489 119.914 -0.256 0.000 3.355 53 V HA 0.261 4.381 4.120 -0.000 0.000 0.330 53 V C -0.136 175.847 176.094 -0.184 0.000 1.479 53 V CA 0.205 62.330 62.300 -0.292 0.000 1.150 53 V CB -0.520 30.927 31.823 -0.628 0.000 1.044 53 V HN 0.301 nan 8.190 nan 0.000 0.501 54 D N -0.161 120.162 120.400 -0.129 0.000 3.028 54 D HA -0.207 4.433 4.640 -0.000 0.000 0.207 54 D C 1.056 177.321 176.300 -0.059 0.000 1.100 54 D CA 1.404 55.363 54.000 -0.068 0.000 0.995 54 D CB -1.230 39.555 40.800 -0.025 0.000 1.108 54 D HN 0.977 nan 8.370 nan 0.000 0.421 55 A N 0.208 122.959 122.820 -0.115 0.000 2.662 55 A HA 0.515 4.835 4.320 -0.000 0.000 0.234 55 A C 1.882 179.435 177.584 -0.053 0.000 1.851 55 A CA 0.994 52.985 52.037 -0.075 0.000 0.877 55 A CB -0.118 18.748 19.000 -0.223 0.000 1.697 55 A HN 0.577 nan 8.150 nan 0.000 0.700 56 L N -3.501 117.698 121.223 -0.040 0.000 3.153 56 L HA -0.244 4.096 4.340 -0.000 0.000 0.369 56 L C 1.273 178.148 176.870 0.009 0.000 3.110 56 L CA 1.500 56.318 54.840 -0.036 0.000 2.423 56 L CB -1.363 40.646 42.059 -0.083 0.000 2.474 56 L HN 1.021 nan 8.230 nan 0.000 0.797 57 G N -0.710 108.093 108.800 0.004 0.000 3.741 57 G HA2 0.400 4.360 3.960 -0.000 0.000 0.263 57 G HA3 0.400 4.360 3.960 -0.000 0.000 0.263 57 G C 0.731 175.644 174.900 0.021 0.000 1.175 57 G CA 0.366 45.471 45.100 0.008 0.000 1.642 57 G HN 0.334 nan 8.290 nan 0.000 0.644 58 R N -1.035 119.489 120.500 0.041 0.000 2.018 58 R HA 0.077 4.417 4.340 -0.000 0.000 0.108 58 R C -0.973 175.298 176.300 -0.048 0.000 0.740 58 R CA -0.058 56.054 56.100 0.021 0.000 1.958 58 R CB 0.001 30.352 30.300 0.085 0.000 1.268 58 R HN 0.333 nan 8.270 nan 0.000 0.480 59 F N 0.093 119.987 119.950 -0.093 0.000 2.654 59 F HA 0.570 5.097 4.527 0.000 0.000 0.334 59 F C -0.031 175.735 175.800 -0.055 0.000 1.078 59 F CA -0.515 57.428 58.000 -0.096 0.000 0.986 59 F CB 1.764 40.672 39.000 -0.153 0.000 1.362 59 F HN -0.254 nan 8.300 nan 0.000 0.498 60 D N 0.100 120.609 120.400 0.182 0.000 2.602 60 D HA 0.709 5.349 4.640 -0.000 0.000 0.236 60 D C -1.938 174.476 176.300 0.190 0.000 1.209 60 D CA -0.381 53.692 54.000 0.122 0.000 0.831 60 D CB 2.558 43.395 40.800 0.060 0.000 1.478 60 D HN 0.705 nan 8.370 nan 0.000 0.438 61 A N 1.607 124.521 122.820 0.157 0.000 2.513 61 A HA 0.457 4.777 4.320 -0.000 0.000 0.296 61 A C -2.080 175.653 177.584 0.248 0.000 1.052 61 A CA -0.651 51.507 52.037 0.201 0.000 0.714 61 A CB 1.046 20.116 19.000 0.116 0.000 1.279 61 A HN 0.432 nan 8.150 nan 0.000 0.397 62 Y N 3.043 123.459 120.300 0.193 0.000 2.328 62 Y HA 0.765 5.315 4.550 -0.000 0.000 0.337 62 Y C -0.786 175.272 175.900 0.263 0.000 1.008 62 Y CA -1.068 57.149 58.100 0.195 0.000 1.129 62 Y CB 0.778 39.341 38.460 0.172 0.000 1.185 62 Y HN 0.565 nan 8.280 nan 0.000 0.476 63 I N 5.417 125.778 120.570 -0.347 0.000 2.608 63 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 63 I C -0.641 175.215 176.117 -0.436 0.000 1.049 63 I CA -0.783 60.347 61.300 -0.284 0.000 1.063 63 I CB 2.470 40.428 38.000 -0.070 0.000 1.248 63 I HN 0.519 nan 8.210 nan 0.000 0.424 64 T N 4.873 119.271 114.554 -0.260 0.000 2.807 64 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 64 T C -0.838 173.793 174.700 -0.114 0.000 0.993 64 T CA -0.511 61.480 62.100 -0.181 0.000 0.970 64 T CB 2.038 70.883 68.868 -0.039 0.000 0.950 64 T HN 0.258 nan 8.240 nan 0.000 0.441 65 V N 4.034 123.865 119.914 -0.140 0.000 2.686 65 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 65 V C -0.870 175.195 176.094 -0.048 0.000 1.065 65 V CA -0.714 61.536 62.300 -0.083 0.000 0.894 65 V CB 1.877 33.639 31.823 -0.102 0.000 1.004 65 V HN 0.825 nan 8.190 nan 0.000 0.424 66 R N 4.200 124.705 120.500 0.009 0.000 2.566 66 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 66 R C -0.544 175.782 176.300 0.044 0.000 1.071 66 R CA 0.273 56.390 56.100 0.029 0.000 0.915 66 R CB 1.993 32.306 30.300 0.022 0.000 1.228 66 R HN 1.588 nan 8.270 nan 0.000 0.449 67 G N 1.536 110.367 108.800 0.051 0.000 3.421 67 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 67 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 67 G C 0.270 175.202 174.900 0.054 0.000 1.056 67 G CA -0.209 44.919 45.100 0.047 0.000 0.891 67 G HN 1.441 nan 8.290 nan 0.000 0.514 68 G N 0.735 109.563 108.800 0.047 0.000 2.936 68 G HA2 0.575 4.535 3.960 -0.000 0.000 0.237 68 G HA3 0.575 4.535 3.960 -0.000 0.000 0.237 68 G C 1.110 176.038 174.900 0.047 0.000 1.403 68 G CA 1.156 46.283 45.100 0.046 0.000 1.011 68 G HN 2.933 nan 8.290 nan 0.000 0.568 69 G N -1.068 107.768 108.800 0.060 0.000 2.718 69 G HA2 0.623 4.583 3.960 -0.000 0.000 0.295 69 G HA3 0.623 4.583 3.960 -0.000 0.000 0.295 69 G C 0.338 175.294 174.900 0.092 0.000 1.421 69 G CA 0.600 45.732 45.100 0.053 0.000 0.902 69 G HN 0.683 nan 8.290 nan 0.000 0.501 70 K N 0.272 120.717 120.400 0.075 0.000 2.107 70 K HA -0.200 4.120 4.320 -0.000 0.000 0.211 70 K C 2.690 179.427 176.600 0.228 0.000 1.049 70 K CA 1.945 58.334 56.287 0.170 0.000 0.927 70 K CB -0.105 32.416 32.500 0.036 0.000 0.714 70 K HN 0.376 nan 8.250 nan 0.000 0.452 71 S N 0.104 115.877 115.700 0.122 0.000 2.359 71 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 71 S C 2.115 176.766 174.600 0.086 0.000 1.035 71 S CA 1.619 59.872 58.200 0.088 0.000 1.018 71 S CB -0.578 62.651 63.200 0.049 0.000 0.876 71 S HN 0.508 nan 8.310 nan 0.000 0.448 72 G N 0.583 109.433 108.800 0.084 0.000 2.433 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 72 G C 1.418 176.377 174.900 0.097 0.000 1.186 72 G CA 0.850 45.993 45.100 0.072 0.000 0.779 72 G HN 0.635 nan 8.290 nan 0.000 0.543 73 Q N -0.046 119.845 119.800 0.152 0.000 2.133 73 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 73 Q C 2.610 178.729 176.000 0.198 0.000 0.991 73 Q CA 1.298 57.224 55.803 0.205 0.000 0.867 73 Q CB -0.334 28.601 28.738 0.328 0.000 0.911 73 Q HN 0.540 nan 8.270 nan 0.000 0.417 74 I N 0.789 121.467 120.570 0.179 0.000 2.151 74 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 74 I C 1.569 177.687 176.117 0.001 0.000 1.080 74 I CA 1.468 62.761 61.300 -0.012 0.000 1.339 74 I CB -0.266 37.685 38.000 -0.081 0.000 1.039 74 I HN 0.177 nan 8.210 nan 0.000 0.409 75 D N 0.490 120.908 120.400 0.030 0.000 2.162 75 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 75 D C 2.215 178.531 176.300 0.027 0.000 0.967 75 D CA 1.173 55.190 54.000 0.028 0.000 0.840 75 D CB -0.042 40.776 40.800 0.029 0.000 0.972 75 D HN 0.289 nan 8.370 nan 0.000 0.482 76 A N 0.495 123.336 122.820 0.035 0.000 1.883 76 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 76 A C 2.235 179.817 177.584 -0.002 0.000 1.186 76 A CA 1.075 53.125 52.037 0.021 0.000 0.624 76 A CB -0.822 18.200 19.000 0.037 0.000 0.822 76 A HN 0.218 nan 8.150 nan 0.000 0.444 77 I N -0.478 120.099 120.570 0.012 0.000 2.058 77 I HA -0.338 3.832 4.170 -0.000 0.000 0.235 77 I C 2.543 178.625 176.117 -0.058 0.000 1.053 77 I CA 2.062 63.351 61.300 -0.018 0.000 1.313 77 I CB -0.354 37.663 38.000 0.027 0.000 1.039 77 I HN 0.447 nan 8.210 nan 0.000 0.396 78 K N 0.922 121.295 120.400 -0.045 0.000 2.206 78 K HA -0.286 4.034 4.320 -0.000 0.000 0.211 78 K C 2.077 178.645 176.600 -0.052 0.000 1.047 78 K CA 1.812 58.066 56.287 -0.055 0.000 0.933 78 K CB -0.271 32.247 32.500 0.031 0.000 0.721 78 K HN 0.354 nan 8.250 nan 0.000 0.471 79 L N -0.235 120.971 121.223 -0.028 0.000 1.982 79 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 79 L C 2.492 179.305 176.870 -0.094 0.000 1.078 79 L CA 1.734 56.556 54.840 -0.031 0.000 0.749 79 L CB -1.094 40.950 42.059 -0.025 0.000 0.894 79 L HN 0.495 nan 8.230 nan 0.000 0.436 80 G N 0.475 109.195 108.800 -0.134 0.000 2.574 80 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 80 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 80 G C 1.473 176.248 174.900 -0.209 0.000 1.173 80 G CA 1.343 46.313 45.100 -0.217 0.000 0.772 80 G HN 0.459 nan 8.290 nan 0.000 0.585 81 I N 1.391 121.845 120.570 -0.194 0.000 2.623 81 I HA -0.226 3.944 4.170 -0.000 0.000 0.261 81 I C 2.998 178.967 176.117 -0.246 0.000 1.204 81 I CA 0.888 62.057 61.300 -0.219 0.000 1.444 81 I CB -0.120 37.742 38.000 -0.230 0.000 1.094 81 I HN 0.313 nan 8.210 nan 0.000 0.451 82 A N 0.408 123.106 122.820 -0.203 0.000 1.956 82 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 82 A C 2.360 179.881 177.584 -0.105 0.000 1.188 82 A CA 0.335 52.262 52.037 -0.183 0.000 0.675 82 A CB -0.167 18.768 19.000 -0.108 0.000 0.845 82 A HN 0.208 nan 8.150 nan 0.000 0.455 83 R N -0.170 120.272 120.500 -0.097 0.000 2.061 83 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 83 R C 2.524 178.794 176.300 -0.049 0.000 1.140 83 R CA 1.293 57.353 56.100 -0.067 0.000 0.940 83 R CB -0.467 29.771 30.300 -0.103 0.000 0.839 83 R HN 0.452 nan 8.270 nan 0.000 0.429 84 A N 1.138 123.901 122.820 -0.095 0.000 1.908 84 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 84 A C 2.072 179.667 177.584 0.018 0.000 1.181 84 A CA 1.253 53.284 52.037 -0.011 0.000 0.627 84 A CB -0.579 18.394 19.000 -0.045 0.000 0.818 84 A HN 0.213 nan 8.150 nan 0.000 0.445 85 L N -0.408 120.756 121.223 -0.099 0.000 2.127 85 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 85 L C 2.295 179.281 176.870 0.193 0.000 1.089 85 L CA 1.659 56.432 54.840 -0.112 0.000 0.757 85 L CB -0.215 41.681 42.059 -0.272 0.000 0.899 85 L HN 0.204 nan 8.230 nan 0.000 0.434 86 V N -1.286 118.701 119.914 0.123 0.000 3.052 86 V HA -0.099 4.021 4.120 -0.000 0.000 0.254 86 V C 2.267 178.420 176.094 0.099 0.000 1.100 86 V CA 0.956 63.346 62.300 0.149 0.000 1.112 86 V CB -0.197 31.682 31.823 0.092 0.000 0.738 86 V HN 0.496 nan 8.190 nan 0.000 0.469 87 Q N 0.074 119.943 119.800 0.115 0.000 2.119 87 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 87 Q C 2.162 178.288 176.000 0.209 0.000 0.972 87 Q CA 1.922 57.816 55.803 0.152 0.000 0.847 87 Q CB -0.282 28.567 28.738 0.185 0.000 0.903 87 Q HN 0.717 nan 8.270 nan 0.000 0.433 88 Y N 1.385 121.707 120.300 0.037 0.000 2.070 88 Y HA -0.131 4.419 4.550 -0.000 0.000 0.279 88 Y C 0.549 176.337 175.900 -0.186 0.000 1.134 88 Y CA 1.906 59.855 58.100 -0.252 0.000 1.113 88 Y CB -0.128 37.991 38.460 -0.568 0.000 0.981 88 Y HN 0.144 nan 8.280 nan 0.000 0.487 89 N N 0.930 119.423 118.700 -0.345 0.000 2.491 89 N HA 0.243 4.983 4.740 -0.000 0.000 0.274 89 N C -2.233 173.111 175.510 -0.276 0.000 1.023 89 N CA -2.804 49.907 53.050 -0.565 0.000 0.902 89 N CB 1.747 39.629 38.487 -1.008 0.000 1.267 89 N HN 0.054 nan 8.380 nan 0.000 0.503 90 P HA -0.071 nan 4.420 nan 0.000 0.219 90 P C -0.141 177.139 177.300 -0.033 0.000 1.146 90 P CA 1.080 64.146 63.100 -0.056 0.000 0.808 90 P CB 0.480 32.151 31.700 -0.049 0.000 0.779 91 D N -1.783 118.562 120.400 -0.092 0.000 2.363 91 D HA -0.052 4.588 4.640 -0.000 0.000 0.226 91 D C 1.762 178.115 176.300 0.087 0.000 1.020 91 D CA 0.457 54.439 54.000 -0.029 0.000 0.892 91 D CB -0.599 40.161 40.800 -0.067 0.000 0.900 91 D HN 0.342 nan 8.370 nan 0.000 0.531 92 Y N 0.966 121.262 120.300 -0.006 0.000 2.153 92 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 92 Y C 2.524 178.423 175.900 -0.002 0.000 1.127 92 Y CA 0.501 58.598 58.100 -0.005 0.000 1.131 92 Y CB 0.068 38.521 38.460 -0.012 0.000 0.995 92 Y HN -0.036 nan 8.280 nan 0.000 0.505 93 R N 1.050 121.655 120.500 0.175 0.000 2.154 93 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 93 R C 2.140 178.487 176.300 0.079 0.000 1.155 93 R CA 1.322 57.481 56.100 0.098 0.000 0.979 93 R CB -1.125 29.217 30.300 0.070 0.000 0.869 93 R HN 0.222 nan 8.270 nan 0.000 0.452 94 A N 0.672 123.540 122.820 0.081 0.000 2.104 94 A HA -0.173 4.147 4.320 -0.000 0.000 0.223 94 A C 1.880 179.497 177.584 0.055 0.000 1.164 94 A CA 1.829 53.901 52.037 0.059 0.000 0.659 94 A CB -0.158 18.877 19.000 0.057 0.000 0.808 94 A HN 0.262 nan 8.150 nan 0.000 0.465 95 K N -2.338 118.102 120.400 0.067 0.000 2.554 95 K HA 0.274 4.594 4.320 -0.000 0.000 0.211 95 K C 0.873 177.507 176.600 0.057 0.000 1.226 95 K CA -0.027 56.291 56.287 0.051 0.000 1.025 95 K CB 0.300 32.828 32.500 0.046 0.000 1.021 95 K HN 0.376 nan 8.250 nan 0.000 0.600 96 L N 0.985 122.250 121.223 0.069 0.000 2.416 96 L HA 0.162 4.502 4.340 -0.000 0.000 0.216 96 L C 1.564 178.528 176.870 0.157 0.000 1.098 96 L CA 1.433 56.340 54.840 0.112 0.000 0.840 96 L CB 0.168 42.257 42.059 0.050 0.000 0.981 96 L HN -0.087 nan 8.230 nan 0.000 0.462 97 K N -0.272 120.176 120.400 0.080 0.000 2.186 97 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 97 K C -0.685 175.912 176.600 -0.004 0.000 1.052 97 K CA 0.836 57.147 56.287 0.040 0.000 0.965 97 K CB -0.888 31.628 32.500 0.027 0.000 0.746 97 K HN 0.239 nan 8.250 nan 0.000 0.457 98 P HA -0.148 nan 4.420 nan 0.000 0.224 98 P C 0.332 177.584 177.300 -0.081 0.000 1.142 98 P CA 1.045 64.128 63.100 -0.028 0.000 0.778 98 P CB 0.193 31.888 31.700 -0.009 0.000 0.764 99 L N -3.081 118.067 121.223 -0.125 0.000 2.808 99 L HA 0.344 4.684 4.340 -0.000 0.000 0.246 99 L C 1.505 178.099 176.870 -0.461 0.000 1.153 99 L CA 0.724 55.354 54.840 -0.351 0.000 0.956 99 L CB -1.306 40.434 42.059 -0.533 0.000 1.270 99 L HN 0.104 nan 8.230 nan 0.000 0.528 100 G N 0.414 109.087 108.800 -0.213 0.000 2.269 100 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.277 100 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.277 100 G C 0.982 175.807 174.900 -0.126 0.000 1.008 100 G CA 0.706 45.719 45.100 -0.145 0.000 0.774 100 G HN 0.393 nan 8.290 nan 0.000 0.511 101 F N -0.604 119.319 119.950 -0.046 0.000 2.346 101 F HA -0.002 4.525 4.527 0.000 0.000 0.301 101 F C 2.593 178.361 175.800 -0.054 0.000 1.070 101 F CA 1.252 59.218 58.000 -0.056 0.000 1.407 101 F CB -0.073 38.882 39.000 -0.074 0.000 1.072 101 F HN 0.327 nan 8.300 nan 0.000 0.543 102 L N -0.919 120.373 121.223 0.115 0.000 2.341 102 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 102 L C 0.879 177.763 176.870 0.022 0.000 1.115 102 L CA 0.272 55.146 54.840 0.056 0.000 0.820 102 L CB -0.496 41.589 42.059 0.043 0.000 0.944 102 L HN -0.121 nan 8.230 nan 0.000 0.452 103 T N 1.135 115.693 114.554 0.006 0.000 2.901 103 T HA 0.051 4.401 4.350 -0.000 0.000 0.301 103 T C 0.575 175.274 174.700 -0.003 0.000 1.012 103 T CA -0.256 61.840 62.100 -0.007 0.000 1.135 103 T CB 0.873 69.726 68.868 -0.024 0.000 0.936 103 T HN 0.023 nan 8.240 nan 0.000 0.539 104 R N 3.400 123.898 120.500 -0.003 0.000 2.565 104 R HA 0.021 4.361 4.340 -0.000 0.000 0.286 104 R C -0.163 176.136 176.300 -0.003 0.000 1.256 104 R CA -0.494 55.605 56.100 -0.001 0.000 1.238 104 R CB -0.487 29.812 30.300 -0.002 0.000 1.153 104 R HN 0.735 nan 8.270 nan 0.000 0.553 105 D N 2.875 123.272 120.400 -0.005 0.000 3.659 105 D HA -0.175 4.465 4.640 -0.000 0.000 0.218 105 D C 0.420 176.719 176.300 -0.002 0.000 1.220 105 D CA 0.537 54.533 54.000 -0.006 0.000 0.803 105 D CB 0.637 41.434 40.800 -0.005 0.000 1.180 105 D HN 0.581 nan 8.370 nan 0.000 0.610 106 A N 5.665 128.483 122.820 -0.004 0.000 2.208 106 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 106 A C 1.075 178.658 177.584 -0.001 0.000 1.161 106 A CA 0.029 52.066 52.037 -0.001 0.000 0.782 106 A CB 0.151 19.150 19.000 -0.002 0.000 0.816 106 A HN 0.576 nan 8.150 nan 0.000 0.477 107 R N 0.359 120.858 120.500 -0.002 0.000 2.473 107 R HA 0.277 4.617 4.340 -0.000 0.000 0.315 107 R C -1.035 175.266 176.300 0.002 0.000 0.972 107 R CA 0.247 56.346 56.100 -0.002 0.000 1.047 107 R CB 0.033 30.331 30.300 -0.004 0.000 0.932 107 R HN 0.143 nan 8.270 nan 0.000 0.411 108 V N 2.700 122.616 119.914 0.002 0.000 3.114 108 V HA 0.134 4.253 4.120 -0.000 0.000 0.308 108 V C 0.169 176.265 176.094 0.004 0.000 1.168 108 V CA -1.181 61.122 62.300 0.005 0.000 1.015 108 V CB 2.329 34.156 31.823 0.006 0.000 1.050 108 V HN 0.439 nan 8.190 nan 0.000 0.433 109 V N 2.218 122.136 119.914 0.006 0.000 2.555 109 V HA -0.057 4.063 4.120 -0.000 0.000 0.299 109 V C 0.739 176.835 176.094 0.004 0.000 1.012 109 V CA 0.635 62.939 62.300 0.006 0.000 1.180 109 V CB -0.046 31.782 31.823 0.009 0.000 0.887 109 V HN 0.955 nan 8.190 nan 0.000 0.476 110 E N 5.688 125.889 120.200 0.001 0.000 2.360 110 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 110 E C 0.679 177.278 176.600 -0.002 0.000 1.022 110 E CA -0.785 55.613 56.400 -0.003 0.000 0.887 110 E CB 0.513 30.209 29.700 -0.006 0.000 0.990 110 E HN 0.578 nan 8.360 nan 0.000 0.426 111 R N 3.529 124.025 120.500 -0.006 0.000 2.758 111 R HA -0.041 4.299 4.340 -0.000 0.000 0.263 111 R C -0.455 175.840 176.300 -0.008 0.000 1.010 111 R CA 0.256 56.353 56.100 -0.005 0.000 1.114 111 R CB 0.562 30.857 30.300 -0.009 0.000 0.985 111 R HN 0.396 nan 8.270 nan 0.000 0.439 112 K N 3.969 124.369 120.400 0.001 0.000 2.263 112 K HA 0.116 4.436 4.320 -0.000 0.000 0.282 112 K C -0.820 175.775 176.600 -0.009 0.000 1.089 112 K CA -0.334 55.956 56.287 0.005 0.000 0.907 112 K CB 0.407 32.921 32.500 0.023 0.000 1.148 112 K HN 0.343 nan 8.250 nan 0.000 0.470 113 K N 2.915 123.285 120.400 -0.050 0.000 2.126 113 K HA 0.137 4.457 4.320 -0.000 0.000 0.257 113 K C -0.195 176.346 176.600 -0.098 0.000 1.007 113 K CA -0.386 55.820 56.287 -0.134 0.000 0.928 113 K CB 0.203 32.572 32.500 -0.219 0.000 1.013 113 K HN 0.365 nan 8.250 nan 0.000 0.473 114 Y N -0.994 119.302 120.300 -0.006 0.000 2.326 114 Y HA 0.423 4.973 4.550 -0.000 0.000 0.333 114 Y C 1.292 177.175 175.900 -0.028 0.000 1.240 114 Y CA -0.857 57.235 58.100 -0.013 0.000 1.365 114 Y CB 0.279 38.733 38.460 -0.011 0.000 1.289 114 Y HN 0.728 nan 8.280 nan 0.000 0.548 115 G N 1.153 110.091 108.800 0.230 0.000 2.184 115 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 115 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 115 G C -0.101 174.781 174.900 -0.031 0.000 0.975 115 G CA 0.301 45.468 45.100 0.112 0.000 0.642 115 G HN 0.681 nan 8.290 nan 0.000 0.536 116 K N -0.683 119.688 120.400 -0.048 0.000 2.443 116 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 116 K C 0.731 177.310 176.600 -0.035 0.000 0.933 116 K CA -1.058 55.178 56.287 -0.085 0.000 0.792 116 K CB 1.142 33.609 32.500 -0.056 0.000 1.185 116 K HN 0.098 nan 8.250 nan 0.000 0.425 117 H N 1.795 120.881 119.070 0.026 0.000 2.394 117 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 117 H C -0.240 175.097 175.328 0.015 0.000 1.113 117 H CA 1.350 57.411 56.048 0.023 0.000 1.277 117 H CB 0.329 30.104 29.762 0.021 0.000 1.370 117 H HN 0.359 nan 8.280 nan 0.000 0.506 118 K N -1.389 119.088 120.400 0.129 0.000 3.098 118 K HA 0.439 4.759 4.320 -0.000 0.000 0.204 118 K C 0.326 176.946 176.600 0.033 0.000 1.210 118 K CA 0.436 56.765 56.287 0.070 0.000 0.899 118 K CB 1.834 34.372 32.500 0.063 0.000 1.176 118 K HN 0.138 nan 8.250 nan 0.000 0.585 119 A N 1.054 123.880 122.820 0.009 0.000 1.260 119 A HA -0.396 3.924 4.320 -0.000 0.000 0.276 119 A C 1.563 179.134 177.584 -0.022 0.000 1.132 119 A CA 2.165 54.191 52.037 -0.018 0.000 1.094 119 A CB -1.013 17.981 19.000 -0.010 0.000 1.471 119 A HN 0.566 nan 8.150 nan 0.000 0.723 120 R N -1.553 118.946 120.500 -0.001 0.000 2.084 120 R HA 0.163 4.503 4.340 -0.000 0.000 0.209 120 R C 1.018 177.331 176.300 0.023 0.000 1.173 120 R CA 0.008 56.109 56.100 0.002 0.000 1.053 120 R CB -0.118 30.184 30.300 0.003 0.000 0.948 120 R HN 0.481 nan 8.270 nan 0.000 0.460 121 R N 2.782 123.308 120.500 0.044 0.000 2.976 121 R HA -0.014 4.326 4.340 -0.000 0.000 0.354 121 R C -0.952 175.408 176.300 0.100 0.000 0.794 121 R CA 0.248 56.396 56.100 0.080 0.000 1.085 121 R CB -0.454 29.904 30.300 0.097 0.000 0.896 121 R HN 0.220 nan 8.270 nan 0.000 0.393 122 A N 7.576 130.442 122.820 0.077 0.000 2.304 122 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 122 A C -1.997 175.633 177.584 0.076 0.000 1.132 122 A CA -1.479 50.579 52.037 0.035 0.000 0.819 122 A CB 0.458 19.480 19.000 0.035 0.000 1.094 122 A HN 0.536 nan 8.150 nan 0.000 0.492 123 P HA 0.082 nan 4.420 nan 0.000 0.267 123 P C -0.637 176.758 177.300 0.157 0.000 1.200 123 P CA 0.038 63.139 63.100 0.002 0.000 0.772 123 P CB 0.430 32.005 31.700 -0.208 0.000 0.855 124 Q N 2.459 122.365 119.800 0.177 0.000 2.306 124 Q HA 0.375 4.715 4.340 -0.000 0.000 0.241 124 Q C -0.733 175.370 176.000 0.171 0.000 0.948 124 Q CA -0.458 55.412 55.803 0.112 0.000 0.886 124 Q CB 0.594 29.341 28.738 0.014 0.000 1.227 124 Q HN 0.563 nan 8.270 nan 0.000 0.457 125 Y N -0.826 119.488 120.300 0.024 0.000 2.805 125 Y HA 0.854 5.404 4.550 -0.000 0.000 0.321 125 Y C -0.384 175.525 175.900 0.015 0.000 1.203 125 Y CA -0.673 57.437 58.100 0.017 0.000 1.165 125 Y CB 1.114 39.579 38.460 0.009 0.000 1.371 125 Y HN 0.943 nan 8.280 nan 0.000 0.564 126 S N -2.109 113.737 115.700 0.243 0.000 2.800 126 S HA 0.317 4.787 4.470 -0.000 0.000 0.293 126 S C -0.817 173.870 174.600 0.145 0.000 1.209 126 S CA -1.195 57.070 58.200 0.109 0.000 0.884 126 S CB 0.640 63.873 63.200 0.055 0.000 1.244 126 S HN 0.569 nan 8.310 nan 0.000 0.540 127 K N 0.172 120.619 120.400 0.078 0.000 2.971 127 K HA -0.207 4.113 4.320 -0.000 0.000 0.247 127 K C 0.204 176.852 176.600 0.080 0.000 0.885 127 K CA 0.835 57.160 56.287 0.064 0.000 0.651 127 K CB -1.399 31.130 32.500 0.048 0.000 1.321 127 K HN 0.641 nan 8.250 nan 0.000 0.484 128 R N 0.000 120.573 120.500 0.121 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.176 56.100 0.127 0.000 0.921 128 R CB 0.000 30.444 30.300 0.239 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535