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 1qd9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVHTKHAP AAIGPYSQGI IVNNMFYSSG QIPLTPSGEM VNGDIKEQTH DATA SEQUENCE QVFSNLKAVL EEAGASFETV VKATVFIADM EQFAEVNEVY GQYFDTHKPA DATA SEQUENCE RSCVEVARLP KDALVEIEVI ALVK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 K N 0.856 121.286 120.400 0.050 0.000 2.525 3 K HA 0.727 5.048 4.320 0.001 0.000 0.254 3 K C -0.837 175.786 176.600 0.039 0.000 0.934 3 K CA -0.744 55.572 56.287 0.049 0.000 0.802 3 K CB 2.281 34.813 32.500 0.054 0.000 1.295 3 K HN 1.105 nan 8.250 nan 0.000 0.433 4 A N 2.665 125.495 122.820 0.015 0.000 2.354 4 A HA 0.451 4.772 4.320 0.001 0.000 0.269 4 A C -0.526 176.945 177.584 -0.188 0.000 1.109 4 A CA -0.492 51.490 52.037 -0.093 0.000 0.800 4 A CB 0.792 19.721 19.000 -0.119 0.000 1.045 4 A HN 0.380 nan 8.150 nan 0.000 0.489 5 V N 3.204 122.987 119.914 -0.219 0.000 2.439 5 V HA 0.370 4.491 4.120 0.001 0.000 0.282 5 V C -0.569 175.287 176.094 -0.398 0.000 1.039 5 V CA -0.207 61.996 62.300 -0.162 0.000 0.913 5 V CB 0.911 32.770 31.823 0.058 0.000 0.983 5 V HN 0.957 nan 8.190 nan 0.000 0.460 6 H N 1.494 120.562 119.070 -0.003 0.000 2.689 6 H HA 0.662 5.218 4.556 0.001 0.000 0.346 6 H C -0.232 175.059 175.328 -0.062 0.000 1.037 6 H CA -0.314 55.713 56.048 -0.036 0.000 1.234 6 H CB 1.953 31.687 29.762 -0.047 0.000 1.572 6 H HN 0.642 nan 8.280 nan 0.000 0.524 7 T N 1.746 116.307 114.554 0.011 0.000 2.952 7 T HA 0.183 4.534 4.350 0.001 0.000 0.305 7 T C 0.317 174.893 174.700 -0.207 0.000 1.064 7 T CA -0.932 61.102 62.100 -0.110 0.000 1.008 7 T CB 0.755 69.578 68.868 -0.074 0.000 1.078 7 T HN 0.452 nan 8.240 nan 0.000 0.459 8 K N 2.277 122.416 120.400 -0.434 0.000 2.487 8 K HA 0.072 4.393 4.320 0.001 0.000 0.192 8 K C 0.654 177.021 176.600 -0.388 0.000 1.027 8 K CA 0.379 56.443 56.287 -0.372 0.000 1.054 8 K CB -0.053 32.255 32.500 -0.321 0.000 0.824 8 K HN 0.601 nan 8.250 nan 0.000 0.510 9 H N -0.796 118.285 119.070 0.019 0.000 2.519 9 H HA 0.373 4.930 4.556 0.001 0.000 0.289 9 H C 0.292 175.636 175.328 0.027 0.000 1.040 9 H CA -0.190 55.870 56.048 0.020 0.000 1.165 9 H CB 0.329 30.098 29.762 0.012 0.000 1.462 9 H HN 0.031 nan 8.280 nan 0.000 0.555 10 A N 1.336 124.184 122.820 0.047 0.000 2.587 10 A HA 0.532 4.852 4.320 0.001 0.000 0.293 10 A C -2.722 174.884 177.584 0.037 0.000 1.087 10 A CA -1.756 50.314 52.037 0.055 0.000 0.692 10 A CB 1.705 20.737 19.000 0.054 0.000 1.291 10 A HN -0.156 nan 8.150 nan 0.000 0.407 11 P HA 0.274 nan 4.420 nan 0.000 0.265 11 P C 0.136 177.462 177.300 0.042 0.000 1.193 11 P CA 0.502 63.632 63.100 0.050 0.000 0.765 11 P CB 0.505 32.245 31.700 0.066 0.000 0.823 12 A N 3.282 126.116 122.820 0.023 0.000 2.483 12 A HA 0.399 4.720 4.320 0.001 0.000 0.238 12 A C 0.680 178.253 177.584 -0.018 0.000 1.070 12 A CA 0.012 52.047 52.037 -0.004 0.000 0.770 12 A CB -0.290 18.703 19.000 -0.012 0.000 1.008 12 A HN 0.602 nan 8.150 nan 0.000 0.497 13 A N 3.045 125.783 122.820 -0.136 0.000 2.343 13 A HA 0.529 4.850 4.320 0.001 0.000 0.305 13 A C -0.099 177.260 177.584 -0.375 0.000 1.308 13 A CA -0.336 51.420 52.037 -0.468 0.000 0.949 13 A CB -0.362 18.128 19.000 -0.850 0.000 1.148 13 A HN 0.584 nan 8.150 nan 0.000 0.545 14 I N 2.833 123.330 120.570 -0.122 0.000 2.312 14 I HA 0.625 4.796 4.170 0.001 0.000 0.290 14 I C 0.866 177.027 176.117 0.074 0.000 1.008 14 I CA 0.612 61.903 61.300 -0.017 0.000 1.226 14 I CB -0.151 37.879 38.000 0.050 0.000 1.371 14 I HN 0.976 nan 8.210 nan 0.000 0.468 15 G N 8.872 117.679 108.800 0.011 0.000 2.362 15 G HA2 -0.047 3.914 3.960 0.001 0.000 0.517 15 G HA3 -0.047 3.914 3.960 0.001 0.000 0.517 15 G C -2.649 172.294 174.900 0.073 0.000 1.256 15 G CA -0.764 44.393 45.100 0.095 0.000 1.027 15 G HN 0.436 nan 8.290 nan 0.000 0.491 16 P HA 0.333 nan 4.420 nan 0.000 0.237 16 P C -0.811 176.611 177.300 0.203 0.000 1.723 16 P CA 0.495 63.667 63.100 0.120 0.000 0.882 16 P CB -1.066 30.687 31.700 0.087 0.000 1.810 17 Y N -3.316 116.984 120.300 -0.001 0.000 2.638 17 Y HA 0.694 5.244 4.550 0.001 0.000 0.335 17 Y C -1.019 174.878 175.900 -0.004 0.000 1.155 17 Y CA -1.279 56.815 58.100 -0.010 0.000 1.046 17 Y CB 0.428 38.879 38.460 -0.016 0.000 1.303 17 Y HN -0.261 nan 8.280 nan 0.000 0.460 18 S N 0.886 116.559 115.700 -0.046 0.000 2.568 18 S HA 0.237 4.707 4.470 0.001 0.000 0.302 18 S C 0.355 174.939 174.600 -0.028 0.000 1.082 18 S CA -0.856 57.251 58.200 -0.155 0.000 1.009 18 S CB 1.848 64.974 63.200 -0.123 0.000 1.069 18 S HN 0.852 nan 8.310 nan 0.000 0.500 19 Q N 0.558 120.313 119.800 -0.075 0.000 2.181 19 Q HA 0.066 4.407 4.340 0.001 0.000 0.205 19 Q C 0.897 176.967 176.000 0.116 0.000 0.980 19 Q CA 1.076 56.915 55.803 0.060 0.000 0.862 19 Q CB 0.053 28.809 28.738 0.029 0.000 0.905 19 Q HN 0.790 nan 8.270 nan 0.000 0.429 20 G N -1.109 107.743 108.800 0.087 0.000 2.576 20 G HA2 0.511 4.472 3.960 0.001 0.000 0.290 20 G HA3 0.511 4.472 3.960 0.001 0.000 0.290 20 G C -1.805 173.148 174.900 0.089 0.000 1.442 20 G CA -0.698 44.468 45.100 0.110 0.000 0.792 20 G HN -0.041 nan 8.290 nan 0.000 0.491 21 I N 0.475 121.069 120.570 0.041 0.000 2.619 21 I HA 0.463 4.634 4.170 0.001 0.000 0.292 21 I C -0.611 175.623 176.117 0.194 0.000 1.100 21 I CA -0.696 60.653 61.300 0.082 0.000 1.043 21 I CB 1.933 39.934 38.000 0.001 0.000 1.239 21 I HN 0.381 nan 8.210 nan 0.000 0.420 22 I N 5.666 126.357 120.570 0.201 0.000 2.354 22 I HA 0.503 4.674 4.170 0.001 0.000 0.292 22 I C -0.429 175.774 176.117 0.143 0.000 0.989 22 I CA -0.779 60.653 61.300 0.220 0.000 1.188 22 I CB 2.161 40.266 38.000 0.176 0.000 1.342 22 I HN 0.192 nan 8.210 nan 0.000 0.457 23 V N 7.792 127.803 119.914 0.161 0.000 2.686 23 V HA 0.494 4.615 4.120 0.001 0.000 0.306 23 V C 0.012 176.175 176.094 0.114 0.000 1.065 23 V CA -0.265 62.103 62.300 0.113 0.000 0.894 23 V CB 1.512 33.389 31.823 0.091 0.000 1.004 23 V HN 1.026 nan 8.190 nan 0.000 0.424 24 N N 4.386 123.132 118.700 0.077 0.000 1.222 24 N HA -0.268 4.473 4.740 0.001 0.000 0.134 24 N C 0.417 175.967 175.510 0.067 0.000 0.787 24 N CA 2.050 55.139 53.050 0.065 0.000 0.929 24 N CB -0.848 37.679 38.487 0.068 0.000 1.170 24 N HN 1.094 nan 8.380 nan 0.000 0.541 25 N N 1.048 119.787 118.700 0.064 0.000 2.275 25 N HA 0.209 4.950 4.740 0.001 0.000 0.236 25 N C -0.511 175.038 175.510 0.066 0.000 1.154 25 N CA 0.164 53.247 53.050 0.056 0.000 0.866 25 N CB 0.243 38.752 38.487 0.038 0.000 1.093 25 N HN 0.326 nan 8.380 nan 0.000 0.515 26 M N 0.441 120.097 119.600 0.093 0.000 2.598 26 M HA 0.445 4.926 4.480 0.001 0.000 0.317 26 M C -1.250 175.144 176.300 0.157 0.000 1.179 26 M CA -0.986 54.359 55.300 0.076 0.000 0.936 26 M CB 1.537 34.148 32.600 0.018 0.000 1.713 26 M HN 0.077 nan 8.290 nan 0.000 0.460 27 F N 2.386 122.293 119.950 -0.072 0.000 2.482 27 F HA 0.612 5.139 4.527 0.001 0.000 0.331 27 F C -1.926 173.806 175.800 -0.114 0.000 1.115 27 F CA -0.776 57.213 58.000 -0.020 0.000 0.955 27 F CB 1.007 39.987 39.000 -0.033 0.000 1.136 27 F HN 0.410 nan 8.300 nan 0.000 0.452 28 Y N 3.938 123.719 120.300 -0.866 0.000 2.328 28 Y HA 0.432 4.983 4.550 0.002 0.000 0.336 28 Y C 0.295 175.535 175.900 -1.101 0.000 0.960 28 Y CA -0.684 56.967 58.100 -0.749 0.000 1.134 28 Y CB 1.765 40.023 38.460 -0.337 0.000 1.166 28 Y HN 0.684 nan 8.280 nan 0.000 0.464 29 S N 1.428 116.672 115.700 -0.760 0.000 2.672 29 S HA 0.610 5.081 4.470 0.001 0.000 0.276 29 S C 0.035 174.582 174.600 -0.089 0.000 1.207 29 S CA -0.777 57.199 58.200 -0.373 0.000 1.002 29 S CB 1.372 64.543 63.200 -0.049 0.000 0.998 29 S HN 0.499 nan 8.310 nan 0.000 0.542 30 S N 0.391 116.102 115.700 0.018 0.000 2.632 30 S HA 0.578 5.049 4.470 0.001 0.000 0.267 30 S C 0.753 175.382 174.600 0.048 0.000 1.276 30 S CA -0.232 58.001 58.200 0.054 0.000 0.998 30 S CB 0.402 63.691 63.200 0.149 0.000 0.953 30 S HN 1.046 nan 8.310 nan 0.000 0.547 31 G N 1.532 110.354 108.800 0.037 0.000 2.343 31 G HA2 0.278 4.239 3.960 0.001 0.000 0.254 31 G HA3 0.278 4.239 3.960 0.001 0.000 0.254 31 G C -0.493 174.431 174.900 0.041 0.000 1.277 31 G CA -0.373 44.764 45.100 0.063 0.000 0.909 31 G HN 0.451 nan 8.290 nan 0.000 0.502 32 Q N 0.746 120.567 119.800 0.035 0.000 2.241 32 Q HA 0.453 4.794 4.340 0.001 0.000 0.254 32 Q C 0.557 176.567 176.000 0.017 0.000 0.917 32 Q CA -0.344 55.473 55.803 0.024 0.000 0.919 32 Q CB 2.106 30.842 28.738 -0.003 0.000 1.237 32 Q HN 0.701 nan 8.270 nan 0.000 0.434 33 I N -1.517 119.068 120.570 0.025 0.000 2.982 33 I HA 0.522 4.692 4.170 0.001 0.000 0.312 33 I C -2.043 174.094 176.117 0.033 0.000 1.041 33 I CA -3.105 58.211 61.300 0.026 0.000 1.053 33 I CB 1.750 39.761 38.000 0.020 0.000 1.248 33 I HN 0.201 nan 8.210 nan 0.000 0.471 34 P HA 0.169 nan 4.420 nan 0.000 0.285 34 P C -0.548 176.784 177.300 0.053 0.000 1.521 34 P CA 0.459 63.590 63.100 0.052 0.000 0.792 34 P CB -0.335 31.398 31.700 0.056 0.000 1.613 35 L N -0.393 120.860 121.223 0.050 0.000 2.375 35 L HA 0.301 4.641 4.340 0.001 0.000 0.271 35 L C 1.322 178.225 176.870 0.055 0.000 1.107 35 L CA -0.600 54.270 54.840 0.050 0.000 0.806 35 L CB 0.716 42.804 42.059 0.050 0.000 1.146 35 L HN 0.020 nan 8.230 nan 0.000 0.447 36 T N -1.386 113.200 114.554 0.053 0.000 2.816 36 T HA 0.236 4.586 4.350 0.001 0.000 0.282 36 T C -1.947 172.785 174.700 0.054 0.000 0.993 36 T CA -1.683 60.451 62.100 0.056 0.000 0.994 36 T CB 1.202 70.100 68.868 0.051 0.000 1.025 36 T HN 0.331 nan 8.240 nan 0.000 0.529 37 P HA -0.084 nan 4.420 nan 0.000 0.219 37 P C 1.583 178.905 177.300 0.038 0.000 1.146 37 P CA 1.166 64.296 63.100 0.050 0.000 0.808 37 P CB -0.125 31.613 31.700 0.064 0.000 0.779 38 S N -2.318 113.405 115.700 0.038 0.000 2.607 38 S HA 0.221 4.692 4.470 0.001 0.000 0.224 38 S C 1.628 176.246 174.600 0.029 0.000 0.969 38 S CA 0.537 58.755 58.200 0.030 0.000 0.927 38 S CB -1.105 62.113 63.200 0.029 0.000 0.772 38 S HN 0.287 nan 8.310 nan 0.000 0.533 39 G N 0.622 109.443 108.800 0.035 0.000 2.157 39 G HA2 -0.206 3.754 3.960 0.001 0.000 0.239 39 G HA3 -0.206 3.754 3.960 0.001 0.000 0.239 39 G C -0.359 174.562 174.900 0.034 0.000 0.982 39 G CA -0.078 45.043 45.100 0.036 0.000 0.650 39 G HN 0.610 nan 8.290 nan 0.000 0.527 40 E N -0.088 120.132 120.200 0.034 0.000 2.216 40 E HA 0.570 4.920 4.350 0.001 0.000 0.279 40 E C 0.322 176.944 176.600 0.036 0.000 0.997 40 E CA -1.007 55.413 56.400 0.032 0.000 0.817 40 E CB 1.283 31.001 29.700 0.030 0.000 1.096 40 E HN 0.203 nan 8.360 nan 0.000 0.393 41 M N 3.031 122.651 119.600 0.033 0.000 2.238 41 M HA 0.022 4.503 4.480 0.001 0.000 0.350 41 M C -0.756 175.567 176.300 0.039 0.000 1.321 41 M CA -0.022 55.300 55.300 0.036 0.000 1.097 41 M CB 0.607 33.225 32.600 0.031 0.000 1.713 41 M HN 0.302 nan 8.290 nan 0.000 0.455 42 V N 7.167 127.109 119.914 0.047 0.000 2.694 42 V HA -0.002 4.118 4.120 0.001 0.000 0.306 42 V C 0.178 176.300 176.094 0.047 0.000 1.054 42 V CA -0.087 62.244 62.300 0.052 0.000 1.161 42 V CB -0.045 31.818 31.823 0.066 0.000 0.916 42 V HN 0.981 nan 8.190 nan 0.000 0.490 43 N N 4.883 123.610 118.700 0.044 0.000 2.444 43 N HA 0.607 5.348 4.740 0.001 0.000 0.271 43 N C 0.051 175.587 175.510 0.044 0.000 1.069 43 N CA 0.326 53.399 53.050 0.039 0.000 0.965 43 N CB 1.766 40.273 38.487 0.033 0.000 1.092 43 N HN 0.988 nan 8.380 nan 0.000 0.476 44 G N 1.428 110.254 108.800 0.044 0.000 2.359 44 G HA2 -0.015 3.946 3.960 0.001 0.000 0.303 44 G HA3 -0.015 3.946 3.960 0.001 0.000 0.303 44 G C -1.355 173.577 174.900 0.052 0.000 1.293 44 G CA -0.580 44.549 45.100 0.049 0.000 0.964 44 G HN 0.713 nan 8.290 nan 0.000 0.531 45 D N -0.922 119.512 120.400 0.056 0.000 2.376 45 D HA 0.453 5.093 4.640 0.001 0.000 0.268 45 D C 1.817 178.155 176.300 0.064 0.000 1.252 45 D CA -0.155 53.879 54.000 0.056 0.000 1.041 45 D CB 0.315 41.147 40.800 0.054 0.000 1.109 45 D HN 0.629 nan 8.370 nan 0.000 0.552 46 I N -0.494 120.112 120.570 0.060 0.000 2.286 46 I HA -0.193 3.978 4.170 0.001 0.000 0.248 46 I C 1.950 178.110 176.117 0.071 0.000 1.115 46 I CA 1.595 62.932 61.300 0.061 0.000 1.392 46 I CB -0.306 37.725 38.000 0.052 0.000 1.065 46 I HN 0.319 nan 8.210 nan 0.000 0.418 47 K N 0.205 120.653 120.400 0.081 0.000 2.057 47 K HA -0.161 4.159 4.320 0.001 0.000 0.206 47 K C 1.982 178.687 176.600 0.176 0.000 1.050 47 K CA 1.764 58.109 56.287 0.097 0.000 0.935 47 K CB -0.227 32.344 32.500 0.118 0.000 0.715 47 K HN 0.474 nan 8.250 nan 0.000 0.439 48 E N 0.874 121.179 120.200 0.176 0.000 2.106 48 E HA -0.196 4.155 4.350 0.001 0.000 0.192 48 E C 2.180 178.883 176.600 0.172 0.000 0.984 48 E CA 0.921 57.438 56.400 0.194 0.000 0.806 48 E CB 0.033 29.805 29.700 0.121 0.000 0.750 48 E HN 0.327 nan 8.360 nan 0.000 0.458 49 Q N 0.100 119.973 119.800 0.122 0.000 2.079 49 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 49 Q C 2.219 178.288 176.000 0.115 0.000 0.974 49 Q CA 1.563 57.428 55.803 0.102 0.000 0.840 49 Q CB -0.024 28.759 28.738 0.075 0.000 0.898 49 Q HN 0.243 nan 8.270 nan 0.000 0.430 50 T N 0.086 114.706 114.554 0.111 0.000 2.788 50 T HA -0.142 4.209 4.350 0.001 0.000 0.268 50 T C 1.522 176.331 174.700 0.182 0.000 1.044 50 T CA 0.963 63.139 62.100 0.127 0.000 1.139 50 T CB -0.223 68.697 68.868 0.087 0.000 0.867 50 T HN 0.334 nan 8.240 nan 0.000 0.454 51 H N 0.743 119.929 119.070 0.194 0.000 2.387 51 H HA -0.028 4.529 4.556 0.001 0.000 0.299 51 H C 2.517 177.944 175.328 0.164 0.000 1.090 51 H CA 1.607 57.778 56.048 0.205 0.000 1.332 51 H CB -0.149 29.711 29.762 0.164 0.000 1.386 51 H HN 0.298 nan 8.280 nan 0.000 0.516 52 Q N 0.802 120.745 119.800 0.239 0.000 2.119 52 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 52 Q C 2.419 178.481 176.000 0.104 0.000 0.972 52 Q CA 1.076 56.972 55.803 0.154 0.000 0.847 52 Q CB -0.366 28.442 28.738 0.116 0.000 0.903 52 Q HN 0.163 nan 8.270 nan 0.000 0.433 53 V N 0.170 120.128 119.914 0.072 0.000 2.343 53 V HA -0.223 3.897 4.120 0.001 0.000 0.247 53 V C 1.854 177.864 176.094 -0.141 0.000 1.051 53 V CA 1.842 64.121 62.300 -0.035 0.000 1.036 53 V CB -0.619 31.159 31.823 -0.075 0.000 0.654 53 V HN 0.340 nan 8.190 nan 0.000 0.451 54 F N 0.440 120.305 119.950 -0.143 0.000 2.234 54 F HA -0.134 4.394 4.527 0.002 0.000 0.299 54 F C 2.647 178.402 175.800 -0.076 0.000 1.087 54 F CA 1.656 59.464 58.000 -0.321 0.000 1.340 54 F CB -0.442 37.867 39.000 -1.150 0.000 1.031 54 F HN 0.045 nan 8.300 nan 0.000 0.500 55 S N 0.103 115.897 115.700 0.156 0.000 2.368 55 S HA -0.182 4.289 4.470 0.001 0.000 0.225 55 S C 1.785 176.456 174.600 0.118 0.000 1.030 55 S CA 1.307 59.610 58.200 0.172 0.000 0.999 55 S CB -0.374 62.920 63.200 0.156 0.000 0.844 55 S HN 0.372 nan 8.310 nan 0.000 0.459 56 N N 1.734 120.480 118.700 0.076 0.000 2.142 56 N HA 0.031 4.772 4.740 0.001 0.000 0.186 56 N C 1.659 177.191 175.510 0.037 0.000 1.023 56 N CA 0.842 53.925 53.050 0.056 0.000 0.852 56 N CB -0.613 37.899 38.487 0.042 0.000 0.998 56 N HN 0.331 nan 8.380 nan 0.000 0.424 57 L N 1.047 122.274 121.223 0.007 0.000 2.046 57 L HA -0.127 4.214 4.340 0.001 0.000 0.208 57 L C 2.460 179.277 176.870 -0.087 0.000 1.077 57 L CA 1.138 55.976 54.840 -0.002 0.000 0.747 57 L CB -0.368 41.682 42.059 -0.016 0.000 0.896 57 L HN 0.188 nan 8.230 nan 0.000 0.432 58 K N 0.445 120.820 120.400 -0.040 0.000 2.063 58 K HA -0.230 4.091 4.320 0.001 0.000 0.208 58 K C 2.132 178.646 176.600 -0.143 0.000 1.048 58 K CA 1.519 57.675 56.287 -0.220 0.000 0.928 58 K CB -0.114 32.459 32.500 0.122 0.000 0.713 58 K HN 0.274 nan 8.250 nan 0.000 0.442 59 A N 0.885 123.693 122.820 -0.020 0.000 1.877 59 A HA -0.142 4.179 4.320 0.001 0.000 0.216 59 A C 2.281 179.844 177.584 -0.036 0.000 1.186 59 A CA 2.026 54.076 52.037 0.022 0.000 0.620 59 A CB -0.916 18.148 19.000 0.106 0.000 0.822 59 A HN 0.329 nan 8.150 nan 0.000 0.443 60 V N -2.033 117.857 119.914 -0.041 0.000 2.453 60 V HA -0.138 3.982 4.120 0.001 0.000 0.247 60 V C 2.294 178.184 176.094 -0.341 0.000 1.048 60 V CA 1.759 64.020 62.300 -0.064 0.000 1.049 60 V CB -0.985 30.923 31.823 0.141 0.000 0.672 60 V HN 0.422 nan 8.190 nan 0.000 0.457 61 L N 0.252 121.260 121.223 -0.358 0.000 1.989 61 L HA -0.166 4.174 4.340 0.001 0.000 0.211 61 L C 2.982 179.566 176.870 -0.476 0.000 1.071 61 L CA 2.466 56.968 54.840 -0.563 0.000 0.749 61 L CB -0.680 41.111 42.059 -0.446 0.000 0.890 61 L HN 0.365 nan 8.230 nan 0.000 0.431 62 E N -0.434 119.577 120.200 -0.315 0.000 2.110 62 E HA -0.273 4.078 4.350 0.001 0.000 0.193 62 E C 2.026 178.516 176.600 -0.183 0.000 0.988 62 E CA 1.162 57.432 56.400 -0.216 0.000 0.804 62 E CB -0.014 29.600 29.700 -0.142 0.000 0.745 62 E HN 0.334 nan 8.360 nan 0.000 0.458 63 E N 1.060 121.158 120.200 -0.169 0.000 2.153 63 E HA -0.134 4.216 4.350 0.001 0.000 0.194 63 E C 1.621 178.115 176.600 -0.176 0.000 0.988 63 E CA 1.288 57.616 56.400 -0.119 0.000 0.811 63 E CB -0.113 29.542 29.700 -0.075 0.000 0.746 63 E HN 0.219 nan 8.360 nan 0.000 0.466 64 A N -0.655 121.958 122.820 -0.345 0.000 2.208 64 A HA 0.341 4.662 4.320 0.001 0.000 0.209 64 A C 1.729 179.159 177.584 -0.257 0.000 1.161 64 A CA 0.879 52.688 52.037 -0.381 0.000 0.782 64 A CB -0.603 17.832 19.000 -0.942 0.000 0.816 64 A HN 0.531 nan 8.150 nan 0.000 0.477 65 G N -2.407 106.259 108.800 -0.223 0.000 2.132 65 G HA2 0.153 4.113 3.960 0.001 0.000 0.228 65 G HA3 0.153 4.113 3.960 0.001 0.000 0.228 65 G C 0.311 175.119 174.900 -0.154 0.000 1.000 65 G CA 0.491 45.504 45.100 -0.145 0.000 0.693 65 G HN 1.552 nan 8.290 nan 0.000 0.515 66 A N -0.950 121.729 122.820 -0.234 0.000 2.468 66 A HA 1.083 5.403 4.320 0.001 0.000 0.270 66 A C 0.424 177.884 177.584 -0.207 0.000 1.217 66 A CA 0.538 52.460 52.037 -0.191 0.000 0.908 66 A CB 1.553 20.433 19.000 -0.200 0.000 1.423 66 A HN 2.120 nan 8.150 nan 0.000 0.459 67 S N -2.439 113.160 115.700 -0.169 0.000 2.636 67 S HA 0.537 5.008 4.470 0.001 0.000 0.268 67 S C 0.092 174.616 174.600 -0.127 0.000 1.159 67 S CA -0.406 57.668 58.200 -0.211 0.000 0.815 67 S CB -0.156 62.978 63.200 -0.109 0.000 1.130 67 S HN 0.538 nan 8.310 nan 0.000 0.471 68 F N 1.065 121.053 119.950 0.063 0.000 2.216 68 F HA 0.003 4.531 4.527 0.002 0.000 0.300 68 F C 2.267 178.214 175.800 0.246 0.000 1.085 68 F CA 1.317 59.417 58.000 0.167 0.000 1.326 68 F CB -0.197 38.772 39.000 -0.052 0.000 1.027 68 F HN 0.571 nan 8.300 nan 0.000 0.497 69 E N -0.594 119.711 120.200 0.175 0.000 2.338 69 E HA -0.118 4.232 4.350 0.001 0.000 0.197 69 E C 1.971 178.284 176.600 -0.478 0.000 1.007 69 E CA 1.412 57.718 56.400 -0.156 0.000 0.849 69 E CB -0.483 29.161 29.700 -0.093 0.000 0.774 69 E HN 0.351 nan 8.360 nan 0.000 0.506 70 T N -3.024 111.451 114.554 -0.131 0.000 3.092 70 T HA 0.219 4.569 4.350 0.001 0.000 0.258 70 T C 0.564 175.321 174.700 0.095 0.000 1.031 70 T CA -0.398 61.657 62.100 -0.074 0.000 0.925 70 T CB -0.023 68.823 68.868 -0.037 0.000 1.036 70 T HN -0.193 nan 8.240 nan 0.000 0.544 71 V N 3.539 123.606 119.914 0.256 0.000 2.529 71 V HA 0.127 4.248 4.120 0.001 0.000 0.292 71 V C 1.791 178.042 176.094 0.262 0.000 1.028 71 V CA 0.242 62.715 62.300 0.288 0.000 1.074 71 V CB 1.004 33.084 31.823 0.429 0.000 0.958 71 V HN 0.501 nan 8.190 nan 0.000 0.481 72 V N 1.849 121.828 119.914 0.107 0.000 3.085 72 V HA 0.411 4.532 4.120 0.001 0.000 0.245 72 V C 0.480 176.559 176.094 -0.025 0.000 1.114 72 V CA 0.624 62.955 62.300 0.052 0.000 1.108 72 V CB 0.053 31.887 31.823 0.019 0.000 0.798 72 V HN 0.700 nan 8.190 nan 0.000 0.471 73 K N 0.618 120.992 120.400 -0.043 0.000 2.543 73 K HA 0.796 5.117 4.320 0.001 0.000 0.255 73 K C -1.207 175.359 176.600 -0.057 0.000 0.934 73 K CA 0.287 56.535 56.287 -0.064 0.000 0.810 73 K CB 2.037 34.502 32.500 -0.058 0.000 1.315 73 K HN 0.523 nan 8.250 nan 0.000 0.433 74 A N 1.906 124.690 122.820 -0.059 0.000 2.454 74 A HA 0.809 5.129 4.320 0.001 0.000 0.302 74 A C -1.186 176.349 177.584 -0.082 0.000 1.079 74 A CA -0.677 51.343 52.037 -0.027 0.000 0.731 74 A CB 1.788 20.826 19.000 0.062 0.000 1.299 74 A HN 0.600 nan 8.150 nan 0.000 0.413 75 T N 1.238 115.707 114.554 -0.141 0.000 2.841 75 T HA 0.542 4.893 4.350 0.001 0.000 0.285 75 T C -0.873 173.552 174.700 -0.459 0.000 0.991 75 T CA -0.298 61.597 62.100 -0.342 0.000 0.966 75 T CB 1.250 69.856 68.868 -0.435 0.000 0.962 75 T HN 0.522 nan 8.240 nan 0.000 0.438 76 V N 4.392 124.018 119.914 -0.479 0.000 2.417 76 V HA 0.547 4.667 4.120 0.001 0.000 0.291 76 V C -0.907 174.907 176.094 -0.467 0.000 1.024 76 V CA -0.823 61.259 62.300 -0.363 0.000 0.861 76 V CB 0.788 32.465 31.823 -0.245 0.000 0.985 76 V HN 0.816 nan 8.190 nan 0.000 0.436 77 F N 5.819 125.744 119.950 -0.041 0.000 2.426 77 F HA 0.712 5.240 4.527 0.001 0.000 0.348 77 F C 0.243 176.020 175.800 -0.038 0.000 1.124 77 F CA -0.712 57.267 58.000 -0.036 0.000 1.008 77 F CB 1.455 40.439 39.000 -0.028 0.000 1.139 77 F HN 0.420 nan 8.300 nan 0.000 0.452 78 I N -0.144 120.498 120.570 0.120 0.000 2.740 78 I HA 0.788 4.959 4.170 0.001 0.000 0.303 78 I C 0.425 176.584 176.117 0.070 0.000 1.044 78 I CA -0.980 60.358 61.300 0.064 0.000 1.064 78 I CB 2.169 40.169 38.000 0.000 0.000 1.249 78 I HN 0.588 nan 8.210 nan 0.000 0.433 79 A N 2.155 125.007 122.820 0.053 0.000 2.016 79 A HA 0.018 4.339 4.320 0.001 0.000 0.217 79 A C 0.529 178.140 177.584 0.044 0.000 1.162 79 A CA 1.306 53.369 52.037 0.044 0.000 0.662 79 A CB -0.347 18.673 19.000 0.034 0.000 0.812 79 A HN 0.842 nan 8.150 nan 0.000 0.450 80 D N -1.671 118.758 120.400 0.049 0.000 2.616 80 D HA 0.225 4.866 4.640 0.001 0.000 0.238 80 D C 0.457 176.802 176.300 0.075 0.000 1.354 80 D CA -0.477 53.555 54.000 0.054 0.000 0.970 80 D CB 0.727 41.555 40.800 0.047 0.000 1.369 80 D HN 0.095 nan 8.370 nan 0.000 0.585 81 M N 2.596 122.249 119.600 0.089 0.000 2.346 81 M HA -0.115 4.366 4.480 0.001 0.000 0.263 81 M C 0.657 177.042 176.300 0.142 0.000 1.064 81 M CA 1.386 56.770 55.300 0.140 0.000 1.083 81 M CB 0.341 33.015 32.600 0.123 0.000 1.399 81 M HN 0.262 nan 8.290 nan 0.000 0.435 82 E N 0.497 120.751 120.200 0.090 0.000 2.338 82 E HA -0.158 4.193 4.350 0.001 0.000 0.197 82 E C 1.087 177.742 176.600 0.092 0.000 1.007 82 E CA 0.924 57.369 56.400 0.074 0.000 0.849 82 E CB -0.204 29.524 29.700 0.048 0.000 0.774 82 E HN 0.726 nan 8.360 nan 0.000 0.506 83 Q N -0.755 119.108 119.800 0.105 0.000 2.220 83 Q HA 0.150 4.490 4.340 0.001 0.000 0.205 83 Q C 1.302 177.386 176.000 0.141 0.000 0.865 83 Q CA -0.397 55.466 55.803 0.099 0.000 0.960 83 Q CB 0.022 28.800 28.738 0.067 0.000 1.097 83 Q HN 0.226 nan 8.270 nan 0.000 0.493 84 F N 1.497 121.449 119.950 0.004 0.000 2.095 84 F HA -0.307 4.221 4.527 0.001 0.000 0.298 84 F C 2.154 177.949 175.800 -0.009 0.000 1.104 84 F CA 1.414 59.410 58.000 -0.008 0.000 1.232 84 F CB 0.129 39.117 39.000 -0.020 0.000 0.987 84 F HN 0.174 nan 8.300 nan 0.000 0.475 85 A N 0.072 123.126 122.820 0.390 0.000 1.908 85 A HA -0.244 4.077 4.320 0.001 0.000 0.218 85 A C 1.864 179.541 177.584 0.156 0.000 1.181 85 A CA 2.066 54.255 52.037 0.253 0.000 0.627 85 A CB -0.829 18.242 19.000 0.118 0.000 0.818 85 A HN 0.530 nan 8.150 nan 0.000 0.445 86 E N -0.496 119.772 120.200 0.114 0.000 2.072 86 E HA -0.093 4.258 4.350 0.001 0.000 0.191 86 E C 1.968 178.598 176.600 0.050 0.000 0.985 86 E CA 1.253 57.696 56.400 0.071 0.000 0.801 86 E CB -0.354 29.384 29.700 0.063 0.000 0.750 86 E HN 0.339 nan 8.360 nan 0.000 0.452 87 V N 1.399 121.332 119.914 0.032 0.000 2.358 87 V HA -0.258 3.863 4.120 0.001 0.000 0.246 87 V C 2.081 178.184 176.094 0.015 0.000 1.047 87 V CA 1.912 64.213 62.300 0.002 0.000 1.035 87 V CB -0.601 31.175 31.823 -0.078 0.000 0.658 87 V HN 0.283 nan 8.190 nan 0.000 0.452 88 N N 0.261 118.951 118.700 -0.017 0.000 2.166 88 N HA -0.223 4.518 4.740 0.001 0.000 0.186 88 N C 1.904 177.472 175.510 0.097 0.000 1.019 88 N CA 1.804 54.870 53.050 0.027 0.000 0.856 88 N CB -0.171 38.412 38.487 0.160 0.000 0.993 88 N HN 0.611 nan 8.380 nan 0.000 0.426 89 E N -0.636 119.607 120.200 0.072 0.000 2.077 89 E HA -0.130 4.221 4.350 0.001 0.000 0.193 89 E C 1.624 178.219 176.600 -0.008 0.000 0.989 89 E CA 1.065 57.490 56.400 0.041 0.000 0.800 89 E CB 0.095 29.817 29.700 0.036 0.000 0.746 89 E HN 0.178 nan 8.360 nan 0.000 0.452 90 V N 0.281 120.171 119.914 -0.041 0.000 2.379 90 V HA -0.215 3.906 4.120 0.001 0.000 0.245 90 V C 2.011 177.978 176.094 -0.212 0.000 1.044 90 V CA 1.815 64.003 62.300 -0.186 0.000 1.036 90 V CB -0.684 30.950 31.823 -0.315 0.000 0.664 90 V HN 0.406 nan 8.190 nan 0.000 0.453 91 Y N 1.944 122.114 120.300 -0.217 0.000 2.151 91 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 91 Y C 2.340 178.157 175.900 -0.138 0.000 1.166 91 Y CA 1.959 59.940 58.100 -0.199 0.000 1.163 91 Y CB -0.615 37.912 38.460 0.112 0.000 0.974 91 Y HN 0.248 nan 8.280 nan 0.000 0.511 92 G N -0.788 108.121 108.800 0.181 0.000 2.470 92 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 92 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 92 G C 1.365 176.213 174.900 -0.087 0.000 1.121 92 G CA 0.777 45.946 45.100 0.116 0.000 0.766 92 G HN 0.502 nan 8.290 nan 0.000 0.553 93 Q N -1.015 118.637 119.800 -0.247 0.000 2.224 93 Q HA -0.057 4.284 4.340 0.001 0.000 0.203 93 Q C 1.844 177.442 176.000 -0.670 0.000 0.970 93 Q CA 1.052 56.596 55.803 -0.430 0.000 0.865 93 Q CB -0.096 28.326 28.738 -0.527 0.000 0.922 93 Q HN 0.725 nan 8.270 nan 0.000 0.445 94 Y N -2.099 117.760 120.300 -0.735 0.000 2.503 94 Y HA 0.088 4.639 4.550 0.001 0.000 0.278 94 Y C 0.369 175.705 175.900 -0.941 0.000 1.111 94 Y CA 0.148 57.611 58.100 -1.062 0.000 1.270 94 Y CB 0.616 37.946 38.460 -1.883 0.000 1.063 94 Y HN -0.045 nan 8.280 nan 0.000 0.548 95 F N 0.159 119.994 119.950 -0.192 0.000 2.532 95 F HA 0.205 4.733 4.527 0.001 0.000 0.313 95 F C 0.807 176.600 175.800 -0.011 0.000 1.301 95 F CA -0.799 57.177 58.000 -0.040 0.000 1.154 95 F CB 0.411 39.386 39.000 -0.040 0.000 1.335 95 F HN -0.066 nan 8.300 nan 0.000 0.542 96 D N 0.113 120.557 120.400 0.073 0.000 2.123 96 D HA -0.108 4.532 4.640 0.001 0.000 0.200 96 D C 1.695 178.041 176.300 0.075 0.000 0.976 96 D CA 1.702 55.724 54.000 0.035 0.000 0.831 96 D CB 0.472 41.251 40.800 -0.036 0.000 0.974 96 D HN 0.278 nan 8.370 nan 0.000 0.469 97 T N -2.706 111.919 114.554 0.118 0.000 2.992 97 T HA 0.068 4.419 4.350 0.001 0.000 0.255 97 T C -0.377 174.419 174.700 0.161 0.000 0.938 97 T CA -0.355 61.812 62.100 0.112 0.000 0.895 97 T CB 0.228 69.149 68.868 0.089 0.000 1.221 97 T HN 0.154 nan 8.240 nan 0.000 0.512 98 H N 2.617 121.772 119.070 0.142 0.000 2.604 98 H HA 0.526 5.083 4.556 0.001 0.000 0.306 98 H C -0.671 174.771 175.328 0.190 0.000 1.075 98 H CA -0.135 56.011 56.048 0.162 0.000 1.357 98 H CB 0.364 30.255 29.762 0.215 0.000 1.426 98 H HN -0.061 nan 8.280 nan 0.000 0.470 99 K N 7.053 127.206 120.400 -0.413 0.000 2.527 99 K HA 0.293 4.614 4.320 0.001 0.000 0.240 99 K C -2.537 173.795 176.600 -0.446 0.000 0.989 99 K CA -1.834 54.267 56.287 -0.309 0.000 0.985 99 K CB 1.392 33.831 32.500 -0.100 0.000 1.221 99 K HN 0.550 nan 8.250 nan 0.000 0.458 100 P HA 0.025 nan 4.420 nan 0.000 0.271 100 P C -0.562 176.613 177.300 -0.208 0.000 1.233 100 P CA -0.452 62.430 63.100 -0.363 0.000 0.789 100 P CB 0.582 32.018 31.700 -0.440 0.000 0.951 101 A N 1.681 124.421 122.820 -0.133 0.000 2.386 101 A HA 0.486 4.807 4.320 0.001 0.000 0.248 101 A C 0.301 177.829 177.584 -0.093 0.000 1.082 101 A CA 0.217 52.200 52.037 -0.090 0.000 0.789 101 A CB -0.083 18.879 19.000 -0.062 0.000 1.025 101 A HN 0.632 nan 8.150 nan 0.000 0.490 102 R N 0.044 120.495 120.500 -0.083 0.000 2.663 102 R HA 0.558 4.898 4.340 0.001 0.000 0.267 102 R C -1.708 174.533 176.300 -0.099 0.000 1.038 102 R CA -0.333 55.710 56.100 -0.095 0.000 0.886 102 R CB 1.707 31.939 30.300 -0.114 0.000 1.249 102 R HN 0.724 nan 8.270 nan 0.000 0.463 103 S N 1.045 116.666 115.700 -0.131 0.000 2.547 103 S HA 0.563 5.034 4.470 0.001 0.000 0.281 103 S C -1.721 172.766 174.600 -0.189 0.000 1.118 103 S CA -0.556 57.569 58.200 -0.124 0.000 0.947 103 S CB 1.691 64.825 63.200 -0.111 0.000 1.053 103 S HN 0.611 nan 8.310 nan 0.000 0.482 104 C N 4.331 123.547 119.300 -0.139 0.000 2.481 104 C HA 0.889 5.350 4.460 0.001 0.000 0.324 104 C C -0.779 174.172 174.990 -0.066 0.000 1.170 104 C CA -0.213 58.698 59.018 -0.179 0.000 1.361 104 C CB -0.520 27.074 27.740 -0.243 0.000 1.977 104 C HN 0.842 nan 8.230 nan 0.000 0.459 105 V N 2.766 122.643 119.914 -0.061 0.000 3.114 105 V HA 0.664 4.785 4.120 0.001 0.000 0.308 105 V C -0.774 175.370 176.094 0.082 0.000 1.168 105 V CA -0.621 61.704 62.300 0.042 0.000 1.015 105 V CB 1.790 33.656 31.823 0.072 0.000 1.050 105 V HN 0.915 nan 8.190 nan 0.000 0.433 106 E N 1.444 121.699 120.200 0.091 0.000 2.200 106 E HA 0.590 4.941 4.350 0.001 0.000 0.283 106 E C -0.372 176.283 176.600 0.092 0.000 1.015 106 E CA -0.605 55.848 56.400 0.089 0.000 0.819 106 E CB 1.808 31.552 29.700 0.074 0.000 1.081 106 E HN 0.988 nan 8.360 nan 0.000 0.397 107 V N 1.288 121.259 119.914 0.095 0.000 3.211 107 V HA 0.617 4.738 4.120 0.001 0.000 0.319 107 V C 1.025 177.134 176.094 0.026 0.000 1.096 107 V CA 0.176 62.511 62.300 0.059 0.000 1.029 107 V CB 1.141 32.983 31.823 0.031 0.000 1.137 107 V HN 0.793 nan 8.190 nan 0.000 0.453 108 A N 0.472 123.294 122.820 0.003 0.000 1.897 108 A HA 0.246 4.567 4.320 0.001 0.000 0.215 108 A C 1.337 178.917 177.584 -0.007 0.000 1.181 108 A CA 1.484 53.520 52.037 -0.001 0.000 0.620 108 A CB -0.190 18.804 19.000 -0.010 0.000 0.821 108 A HN 0.941 nan 8.150 nan 0.000 0.443 109 R N -2.118 118.368 120.500 -0.023 0.000 2.690 109 R HA 0.610 4.951 4.340 0.001 0.000 0.269 109 R C -2.116 174.154 176.300 -0.050 0.000 1.037 109 R CA -0.629 55.455 56.100 -0.026 0.000 0.877 109 R CB 0.728 31.013 30.300 -0.025 0.000 1.255 109 R HN 0.265 nan 8.270 nan 0.000 0.467 110 L N 2.040 123.239 121.223 -0.040 0.000 2.301 110 L HA 0.641 4.982 4.340 0.001 0.000 0.264 110 L C -2.199 174.640 176.870 -0.052 0.000 1.016 110 L CA -2.504 52.300 54.840 -0.060 0.000 0.821 110 L CB 2.246 44.286 42.059 -0.031 0.000 1.346 110 L HN 0.524 nan 8.230 nan 0.000 0.429 111 P HA 0.033 nan 4.420 nan 0.000 0.266 111 P C -0.636 176.648 177.300 -0.027 0.000 1.195 111 P CA 0.122 63.190 63.100 -0.054 0.000 0.768 111 P CB 0.268 31.924 31.700 -0.073 0.000 0.838 112 K N 1.712 122.101 120.400 -0.018 0.000 3.130 112 K HA -0.276 4.044 4.320 0.001 0.000 0.282 112 K C -0.147 176.453 176.600 0.000 0.000 1.145 112 K CA 0.856 57.140 56.287 -0.004 0.000 0.831 112 K CB -1.672 30.830 32.500 0.004 0.000 1.226 112 K HN 0.624 nan 8.250 nan 0.000 0.478 113 D N -1.941 118.456 120.400 -0.005 0.000 2.811 113 D HA -0.215 4.425 4.640 0.001 0.000 0.231 113 D C 0.278 176.583 176.300 0.009 0.000 1.157 113 D CA 1.368 55.369 54.000 0.001 0.000 0.716 113 D CB -1.055 39.748 40.800 0.004 0.000 1.077 113 D HN 0.628 nan 8.370 nan 0.000 0.428 114 A N -0.185 122.640 122.820 0.008 0.000 2.466 114 A HA 0.294 4.615 4.320 0.001 0.000 0.238 114 A C 1.539 179.138 177.584 0.025 0.000 1.074 114 A CA 0.034 52.082 52.037 0.019 0.000 0.774 114 A CB 0.393 19.404 19.000 0.018 0.000 1.015 114 A HN 0.328 nan 8.150 nan 0.000 0.498 115 L N 1.004 122.247 121.223 0.034 0.000 2.529 115 L HA 0.229 4.570 4.340 0.001 0.000 0.223 115 L C 0.261 177.157 176.870 0.044 0.000 1.113 115 L CA 0.388 55.251 54.840 0.038 0.000 0.861 115 L CB 0.167 42.249 42.059 0.040 0.000 1.012 115 L HN 0.501 nan 8.230 nan 0.000 0.461 116 V N -0.353 119.591 119.914 0.049 0.000 3.077 116 V HA 0.433 4.554 4.120 0.001 0.000 0.299 116 V C -1.893 174.243 176.094 0.069 0.000 1.276 116 V CA -0.434 61.902 62.300 0.060 0.000 0.993 116 V CB 2.663 34.516 31.823 0.050 0.000 1.076 116 V HN 0.193 nan 8.190 nan 0.000 0.434 117 E N 5.113 125.380 120.200 0.112 0.000 2.290 117 E HA 0.675 5.025 4.350 0.001 0.000 0.274 117 E C -1.901 174.791 176.600 0.154 0.000 0.889 117 E CA -0.654 55.825 56.400 0.132 0.000 0.760 117 E CB 2.109 31.907 29.700 0.164 0.000 1.206 117 E HN 0.723 nan 8.360 nan 0.000 0.419 118 I N 3.564 124.170 120.570 0.060 0.000 2.582 118 I HA 0.300 4.470 4.170 0.001 0.000 0.292 118 I C -0.645 175.480 176.117 0.013 0.000 1.066 118 I CA -0.748 60.553 61.300 0.001 0.000 1.053 118 I CB 2.104 40.042 38.000 -0.102 0.000 1.241 118 I HN 0.540 nan 8.210 nan 0.000 0.421 119 E N 5.799 126.013 120.200 0.024 0.000 2.244 119 E HA 0.786 5.136 4.350 0.001 0.000 0.266 119 E C -1.208 175.398 176.600 0.009 0.000 0.914 119 E CA -0.858 55.563 56.400 0.034 0.000 0.794 119 E CB 2.797 32.548 29.700 0.084 0.000 1.210 119 E HN 0.369 nan 8.360 nan 0.000 0.414 120 V N -0.806 119.112 119.914 0.006 0.000 3.078 120 V HA 0.703 4.824 4.120 0.001 0.000 0.311 120 V C -0.796 175.243 176.094 -0.092 0.000 1.138 120 V CA -1.024 61.283 62.300 0.012 0.000 1.007 120 V CB 1.548 33.449 31.823 0.130 0.000 1.045 120 V HN 0.799 nan 8.190 nan 0.000 0.432 121 I N 2.080 122.583 120.570 -0.111 0.000 2.498 121 I HA 0.895 5.066 4.170 0.001 0.000 0.290 121 I C 0.064 176.125 176.117 -0.094 0.000 1.032 121 I CA -0.609 60.520 61.300 -0.284 0.000 1.073 121 I CB 1.885 39.657 38.000 -0.380 0.000 1.251 121 I HN 1.113 nan 8.210 nan 0.000 0.426 122 A N 5.286 128.092 122.820 -0.023 0.000 2.556 122 A HA 0.785 5.106 4.320 0.001 0.000 0.294 122 A C -1.565 176.057 177.584 0.064 0.000 1.091 122 A CA -0.585 51.504 52.037 0.086 0.000 0.704 122 A CB 1.764 20.880 19.000 0.195 0.000 1.300 122 A HN 0.596 nan 8.150 nan 0.000 0.406 123 L N 1.372 122.623 121.223 0.046 0.000 2.349 123 L HA 0.592 4.933 4.340 0.001 0.000 0.275 123 L C -0.608 176.277 176.870 0.026 0.000 1.115 123 L CA 0.050 54.909 54.840 0.030 0.000 0.820 123 L CB 1.277 43.348 42.059 0.019 0.000 1.135 123 L HN 0.390 nan 8.230 nan 0.000 0.445 124 V N 6.464 126.397 119.914 0.031 0.000 2.334 124 V HA 0.255 4.376 4.120 0.001 0.000 0.267 124 V C 0.432 176.525 176.094 -0.001 0.000 1.040 124 V CA -0.797 61.508 62.300 0.008 0.000 0.866 124 V CB 0.464 32.304 31.823 0.028 0.000 1.019 124 V HN 0.860 nan 8.190 nan 0.000 0.468 125 K N 0.000 120.390 120.400 -0.017 0.000 2.780 125 K HA 0.000 4.321 4.320 0.001 0.000 0.191 125 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 125 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543