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 3kku_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.086 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 P HA 0.520 nan 4.420 nan 0.000 0.270 2 P C 1.096 178.452 177.300 0.093 0.000 1.223 2 P CA 0.292 63.416 63.100 0.040 0.000 0.785 2 P CB 0.670 32.348 31.700 -0.036 0.000 0.923 3 A N 0.557 123.387 122.820 0.017 0.000 2.015 3 A HA 0.313 4.631 4.320 -0.004 0.000 0.219 3 A C 0.974 178.542 177.584 -0.027 0.000 1.163 3 A CA 1.586 53.636 52.037 0.021 0.000 0.646 3 A CB -0.601 18.378 19.000 -0.035 0.000 0.806 3 A HN 0.742 nan 8.150 nan 0.000 0.448 4 A N -1.576 121.114 122.820 -0.215 0.000 2.547 4 A HA 0.610 4.928 4.320 -0.004 0.000 0.297 4 A C -1.194 176.035 177.584 -0.592 0.000 1.056 4 A CA -0.352 51.399 52.037 -0.476 0.000 0.688 4 A CB 1.405 20.219 19.000 -0.310 0.000 1.282 4 A HN 0.534 nan 8.150 nan 0.000 0.400 5 V N 1.626 121.034 119.914 -0.842 0.000 2.888 5 V HA 0.666 4.784 4.120 -0.004 0.000 0.309 5 V C -1.534 174.277 176.094 -0.471 0.000 1.114 5 V CA -0.488 61.417 62.300 -0.658 0.000 0.940 5 V CB 2.276 33.698 31.823 -0.669 0.000 1.021 5 V HN 0.942 nan 8.190 nan 0.000 0.426 6 D N 2.118 122.272 120.400 -0.410 0.000 2.386 6 D HA 0.274 4.912 4.640 -0.004 0.000 0.247 6 D C 0.015 176.191 176.300 -0.206 0.000 1.336 6 D CA -0.447 53.428 54.000 -0.208 0.000 0.976 6 D CB 1.111 41.827 40.800 -0.140 0.000 1.257 6 D HN 0.487 nan 8.370 nan 0.000 0.570 7 W N 2.592 123.904 121.300 0.020 0.000 2.525 7 W HA 0.014 4.672 4.660 -0.004 0.000 0.259 7 W C 2.121 178.640 176.519 -0.000 0.000 1.253 7 W CA 0.048 57.414 57.345 0.035 0.000 1.262 7 W CB 0.174 29.686 29.460 0.087 0.000 1.122 7 W HN 0.302 nan 8.180 nan 0.000 0.607 8 R N 0.143 120.724 120.500 0.135 0.000 2.096 8 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 8 R C 2.336 178.634 176.300 -0.003 0.000 1.127 8 R CA 1.414 57.536 56.100 0.037 0.000 0.968 8 R CB -0.841 29.424 30.300 -0.059 0.000 0.861 8 R HN 0.143 nan 8.270 nan 0.000 0.440 9 A N 1.038 123.837 122.820 -0.036 0.000 2.067 9 A HA -0.087 4.231 4.320 -0.004 0.000 0.219 9 A C 1.766 179.341 177.584 -0.014 0.000 1.158 9 A CA 0.948 52.955 52.037 -0.051 0.000 0.661 9 A CB -0.131 18.810 19.000 -0.098 0.000 0.801 9 A HN 0.085 nan 8.150 nan 0.000 0.452 10 R N -1.155 119.365 120.500 0.034 0.000 2.299 10 R HA 0.078 4.416 4.340 -0.004 0.000 0.197 10 R C 1.308 177.688 176.300 0.134 0.000 0.971 10 R CA 0.744 56.931 56.100 0.145 0.000 1.030 10 R CB -0.561 29.932 30.300 0.322 0.000 0.932 10 R HN 0.799 nan 8.270 nan 0.000 0.477 11 G N 0.125 108.913 108.800 -0.021 0.000 2.143 11 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.248 11 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.248 11 G C 0.734 175.206 174.900 -0.714 0.000 0.991 11 G CA 0.425 45.394 45.100 -0.219 0.000 0.689 11 G HN 0.463 nan 8.290 nan 0.000 0.522 12 A N -1.012 121.543 122.820 -0.442 0.000 2.275 12 A HA 0.658 4.976 4.320 -0.004 0.000 0.212 12 A C 0.880 178.342 177.584 -0.203 0.000 1.201 12 A CA 1.149 52.866 52.037 -0.534 0.000 0.843 12 A CB 0.511 19.594 19.000 0.139 0.000 0.873 12 A HN 1.048 nan 8.150 nan 0.000 0.492 13 V N 1.504 121.360 119.914 -0.097 0.000 2.448 13 V HA 0.363 4.481 4.120 -0.004 0.000 0.295 13 V C 0.642 176.757 176.094 0.035 0.000 1.025 13 V CA -0.341 61.983 62.300 0.040 0.000 0.859 13 V CB 1.259 33.176 31.823 0.156 0.000 0.988 13 V HN 0.485 nan 8.190 nan 0.000 0.431 14 T N 2.394 116.983 114.554 0.058 0.000 2.766 14 T HA 0.593 4.941 4.350 -0.004 0.000 0.295 14 T C 0.571 175.326 174.700 0.092 0.000 1.024 14 T CA 0.097 62.235 62.100 0.063 0.000 1.018 14 T CB 0.877 69.785 68.868 0.067 0.000 1.002 14 T HN 1.208 nan 8.240 nan 0.000 0.532 15 A N 1.004 123.875 122.820 0.084 0.000 2.507 15 A HA 0.429 4.746 4.320 -0.004 0.000 0.235 15 A C 0.593 178.227 177.584 0.083 0.000 1.070 15 A CA -0.651 51.444 52.037 0.096 0.000 0.768 15 A CB -0.357 18.691 19.000 0.079 0.000 1.011 15 A HN 0.890 nan 8.150 nan 0.000 0.502 16 V N 3.897 123.860 119.914 0.080 0.000 2.599 16 V HA 0.081 4.198 4.120 -0.004 0.000 0.300 16 V C 0.592 176.688 176.094 0.004 0.000 1.034 16 V CA 0.203 62.508 62.300 0.008 0.000 1.115 16 V CB 0.163 31.983 31.823 -0.005 0.000 0.934 16 V HN 0.900 nan 8.190 nan 0.000 0.485 17 K N 2.958 123.331 120.400 -0.044 0.000 2.416 17 K HA 0.497 4.815 4.320 -0.004 0.000 0.244 17 K C -0.542 175.930 176.600 -0.214 0.000 1.044 17 K CA -0.786 55.458 56.287 -0.071 0.000 0.972 17 K CB 0.871 33.398 32.500 0.045 0.000 1.286 17 K HN 0.638 nan 8.250 nan 0.000 0.500 18 D N 1.175 121.404 120.400 -0.286 0.000 2.389 18 D HA 0.061 4.699 4.640 -0.004 0.000 0.256 18 D C 0.554 176.615 176.300 -0.399 0.000 1.239 18 D CA -0.218 53.639 54.000 -0.239 0.000 0.925 18 D CB 0.796 41.569 40.800 -0.046 0.000 1.145 18 D HN 0.485 nan 8.370 nan 0.000 0.542 19 Q N 2.644 122.081 119.800 -0.605 0.000 2.297 19 Q HA 0.161 4.498 4.340 -0.004 0.000 0.204 19 Q C 1.177 177.220 176.000 0.072 0.000 0.962 19 Q CA 0.629 56.130 55.803 -0.504 0.000 0.879 19 Q CB 0.026 28.473 28.738 -0.486 0.000 0.947 19 Q HN 0.477 nan 8.270 nan 0.000 0.462 20 G N 1.655 110.462 108.800 0.012 0.000 2.575 20 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.267 20 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.267 20 G C -0.541 174.367 174.900 0.013 0.000 1.264 20 G CA 0.169 45.292 45.100 0.040 0.000 0.935 20 G HN 0.489 nan 8.290 nan 0.000 0.568 21 Q N -0.292 119.516 119.800 0.015 0.000 3.170 21 Q HA 0.459 4.797 4.340 -0.004 0.000 0.346 21 Q C 0.041 176.056 176.000 0.025 0.000 1.333 21 Q CA 0.164 55.961 55.803 -0.010 0.000 0.958 21 Q CB 0.144 28.869 28.738 -0.022 0.000 1.600 21 Q HN 0.717 nan 8.270 nan 0.000 0.482 22 c N -0.850 117.789 118.600 0.066 0.000 2.701 22 c HA 0.595 5.163 4.570 -0.004 0.000 0.336 22 c C 0.828 175.002 174.090 0.141 0.000 1.123 22 c CA -0.589 55.806 56.329 0.109 0.000 1.326 22 c CB 1.065 43.677 42.510 0.170 0.000 1.833 22 c HN 0.693 nan 8.230 nan 0.000 0.473 23 G N 3.669 112.560 108.800 0.150 0.000 3.316 23 G HA2 0.323 4.281 3.960 -0.004 0.000 0.255 23 G HA3 0.323 4.281 3.960 -0.004 0.000 0.255 23 G C 0.758 175.846 174.900 0.312 0.000 0.880 23 G CA 0.474 45.694 45.100 0.199 0.000 1.956 23 G HN 1.286 nan 8.290 nan 0.000 0.634 24 S N -1.287 114.547 115.700 0.223 0.000 2.602 24 S HA -0.029 4.439 4.470 -0.004 0.000 0.240 24 S C 1.978 176.507 174.600 -0.119 0.000 0.992 24 S CA 0.180 58.364 58.200 -0.027 0.000 0.971 24 S CB -0.765 62.496 63.200 0.101 0.000 0.855 24 S HN 0.671 nan 8.310 nan 0.000 0.481 25 C N 0.669 120.034 119.300 0.109 0.000 2.419 25 C HA 0.034 4.492 4.460 -0.004 0.000 0.281 25 C C 2.661 177.612 174.990 -0.064 0.000 1.336 25 C CA 0.086 59.140 59.018 0.060 0.000 1.770 25 C CB -2.070 25.702 27.740 0.053 0.000 1.929 25 C HN 0.882 nan 8.230 nan 0.000 0.509 26 W N 2.704 123.969 121.300 -0.058 0.000 2.342 26 W HA -0.062 4.597 4.660 -0.002 0.000 0.297 26 W C 2.127 178.531 176.519 -0.192 0.000 1.213 26 W CA 1.518 58.775 57.345 -0.146 0.000 1.251 26 W CB -1.489 27.882 29.460 -0.147 0.000 1.136 26 W HN 0.447 nan 8.180 nan 0.000 0.526 27 A N 0.700 122.860 122.820 -1.101 0.000 1.897 27 A HA -0.024 4.294 4.320 -0.004 0.000 0.215 27 A C 1.886 179.043 177.584 -0.713 0.000 1.181 27 A CA 1.234 52.600 52.037 -1.119 0.000 0.620 27 A CB -1.373 16.675 19.000 -1.585 0.000 0.821 27 A HN 0.185 nan 8.150 nan 0.000 0.443 28 F N 0.248 119.898 119.950 -0.501 0.000 2.171 28 F HA -0.152 4.373 4.527 -0.003 0.000 0.300 28 F C 2.966 178.606 175.800 -0.266 0.000 1.090 28 F CA 1.588 59.375 58.000 -0.355 0.000 1.293 28 F CB -0.379 38.423 39.000 -0.330 0.000 1.013 28 F HN 0.276 nan 8.300 nan 0.000 0.486 29 S N -0.082 115.552 115.700 -0.110 0.000 2.348 29 S HA -0.178 4.290 4.470 -0.004 0.000 0.221 29 S C 2.332 176.874 174.600 -0.097 0.000 1.033 29 S CA 1.239 59.376 58.200 -0.105 0.000 1.010 29 S CB -0.615 62.507 63.200 -0.130 0.000 0.891 29 S HN 0.286 nan 8.310 nan 0.000 0.442 30 A N 1.788 124.481 122.820 -0.213 0.000 1.877 30 A HA 0.029 4.347 4.320 -0.004 0.000 0.216 30 A C 2.142 179.684 177.584 -0.071 0.000 1.186 30 A CA 1.488 53.354 52.037 -0.286 0.000 0.620 30 A CB -0.695 17.913 19.000 -0.654 0.000 0.822 30 A HN 0.574 nan 8.150 nan 0.000 0.443 31 I N -0.014 120.449 120.570 -0.177 0.000 2.315 31 I HA -0.147 4.021 4.170 -0.004 0.000 0.248 31 I C 2.676 178.769 176.117 -0.039 0.000 1.117 31 I CA 1.404 62.626 61.300 -0.130 0.000 1.404 31 I CB -1.954 35.877 38.000 -0.283 0.000 1.071 31 I HN 0.356 nan 8.210 nan 0.000 0.419 32 G N 1.381 110.161 108.800 -0.034 0.000 2.440 32 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.218 32 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.218 32 G C 1.514 176.461 174.900 0.079 0.000 1.154 32 G CA 0.864 45.982 45.100 0.030 0.000 0.767 32 G HN 0.442 nan 8.290 nan 0.000 0.552 33 N N 0.581 119.345 118.700 0.107 0.000 2.120 33 N HA -0.128 4.610 4.740 -0.004 0.000 0.188 33 N C 2.265 177.874 175.510 0.165 0.000 1.024 33 N CA 1.719 54.863 53.050 0.156 0.000 0.852 33 N CB -0.184 38.448 38.487 0.242 0.000 1.003 33 N HN 0.202 nan 8.380 nan 0.000 0.424 34 V N 1.602 121.626 119.914 0.184 0.000 2.343 34 V HA -0.174 3.944 4.120 -0.004 0.000 0.247 34 V C 2.213 178.419 176.094 0.187 0.000 1.051 34 V CA 1.660 64.064 62.300 0.173 0.000 1.036 34 V CB -0.627 31.277 31.823 0.136 0.000 0.654 34 V HN 0.335 nan 8.190 nan 0.000 0.451 35 E N -0.546 119.742 120.200 0.146 0.000 2.070 35 E HA -0.257 4.091 4.350 -0.004 0.000 0.197 35 E C 2.279 179.031 176.600 0.254 0.000 1.004 35 E CA 1.956 58.469 56.400 0.187 0.000 0.805 35 E CB -0.339 29.432 29.700 0.119 0.000 0.744 35 E HN 0.630 nan 8.360 nan 0.000 0.451 36 C N 0.936 120.344 119.300 0.181 0.000 2.446 36 C HA -0.077 4.380 4.460 -0.004 0.000 0.277 36 C C 2.591 177.694 174.990 0.188 0.000 1.275 36 C CA 0.260 59.374 59.018 0.161 0.000 1.727 36 C CB -0.649 27.131 27.740 0.067 0.000 2.010 36 C HN 0.439 nan 8.230 nan 0.000 0.486 37 Q N -0.444 119.454 119.800 0.163 0.000 2.124 37 Q HA -0.195 4.143 4.340 -0.004 0.000 0.202 37 Q C 2.058 178.200 176.000 0.237 0.000 0.977 37 Q CA 1.348 57.239 55.803 0.145 0.000 0.850 37 Q CB -0.601 28.223 28.738 0.143 0.000 0.901 37 Q HN 0.889 nan 8.270 nan 0.000 0.429 38 W N 0.352 121.731 121.300 0.132 0.000 2.358 38 W HA -0.234 4.423 4.660 -0.005 0.000 0.303 38 W C 1.873 178.570 176.519 0.297 0.000 1.208 38 W CA 0.990 58.443 57.345 0.180 0.000 1.274 38 W CB -0.411 29.107 29.460 0.097 0.000 1.138 38 W HN 0.144 nan 8.180 nan 0.000 0.515 39 F N 1.447 121.489 119.950 0.155 0.000 2.102 39 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 39 F C 2.254 178.020 175.800 -0.057 0.000 1.105 39 F CA 2.166 60.191 58.000 0.041 0.000 1.239 39 F CB -0.846 38.216 39.000 0.102 0.000 0.991 39 F HN -0.283 nan 8.300 nan 0.000 0.474 40 L N 0.152 121.384 121.223 0.016 0.000 2.265 40 L HA -0.137 4.201 4.340 -0.004 0.000 0.215 40 L C 2.375 179.096 176.870 -0.248 0.000 1.117 40 L CA 0.866 55.627 54.840 -0.131 0.000 0.782 40 L CB -0.978 41.035 42.059 -0.076 0.000 0.914 40 L HN 0.281 nan 8.230 nan 0.000 0.441 41 A N -0.224 122.448 122.820 -0.246 0.000 2.276 41 A HA 0.349 4.667 4.320 -0.004 0.000 0.212 41 A C 1.491 178.667 177.584 -0.680 0.000 1.230 41 A CA 0.651 52.496 52.037 -0.320 0.000 0.844 41 A CB -0.494 18.408 19.000 -0.163 0.000 0.860 41 A HN 0.504 nan 8.150 nan 0.000 0.486 42 G N -0.472 107.883 108.800 -0.742 0.000 2.167 42 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.194 42 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.194 42 G C -0.260 174.066 174.900 -0.957 0.000 1.027 42 G CA 0.026 44.653 45.100 -0.788 0.000 0.717 42 G HN 0.724 nan 8.290 nan 0.000 0.501 43 H N -0.794 117.943 119.070 -0.555 0.000 2.797 43 H HA 0.480 5.033 4.556 -0.004 0.000 0.372 43 H C -2.526 172.712 175.328 -0.151 0.000 1.168 43 H CA -1.893 53.907 56.048 -0.412 0.000 1.163 43 H CB 1.748 31.030 29.762 -0.800 0.000 1.778 43 H HN 0.062 nan 8.280 nan 0.000 0.551 44 P HA -0.065 nan 4.420 nan 0.000 0.267 44 P C 0.039 177.599 177.300 0.434 0.000 1.200 44 P CA -0.444 62.825 63.100 0.281 0.000 0.772 44 P CB 0.563 32.400 31.700 0.228 0.000 0.855 45 L N 3.515 125.039 121.223 0.502 0.000 2.513 45 L HA 0.168 4.506 4.340 -0.004 0.000 0.272 45 L C -0.197 176.842 176.870 0.281 0.000 1.187 45 L CA 1.507 56.580 54.840 0.388 0.000 0.895 45 L CB -0.475 41.665 42.059 0.136 0.000 1.147 45 L HN 0.338 nan 8.230 nan 0.000 0.483 46 T N 4.702 119.430 114.554 0.290 0.000 2.879 46 T HA 0.366 4.714 4.350 -0.004 0.000 0.290 46 T C -0.396 174.382 174.700 0.131 0.000 0.993 46 T CA -0.776 61.448 62.100 0.206 0.000 0.975 46 T CB 0.887 69.893 68.868 0.230 0.000 0.981 46 T HN 0.476 nan 8.240 nan 0.000 0.439 47 N N 3.088 121.843 118.700 0.091 0.000 2.497 47 N HA 0.337 5.075 4.740 -0.004 0.000 0.268 47 N C -0.489 175.035 175.510 0.023 0.000 1.171 47 N CA 0.068 53.151 53.050 0.055 0.000 0.948 47 N CB 0.632 39.152 38.487 0.056 0.000 1.069 47 N HN 0.506 nan 8.380 nan 0.000 0.460 48 L N 0.011 121.225 121.223 -0.016 0.000 2.271 48 L HA 0.412 4.749 4.340 -0.004 0.000 0.265 48 L C 0.684 177.494 176.870 -0.099 0.000 1.013 48 L CA -0.911 53.895 54.840 -0.056 0.000 0.820 48 L CB 1.474 43.481 42.059 -0.087 0.000 1.352 48 L HN 0.339 nan 8.230 nan 0.000 0.443 49 S N -0.381 115.251 115.700 -0.114 0.000 2.404 49 S HA 0.167 4.635 4.470 -0.004 0.000 0.309 49 S C 0.517 174.916 174.600 -0.336 0.000 1.076 49 S CA -0.518 57.578 58.200 -0.173 0.000 1.095 49 S CB 0.618 63.753 63.200 -0.108 0.000 0.972 49 S HN 0.596 nan 8.310 nan 0.000 0.484 50 E N 2.998 122.919 120.200 -0.465 0.000 2.106 50 E HA -0.130 4.217 4.350 -0.004 0.000 0.192 50 E C 1.850 178.143 176.600 -0.512 0.000 0.984 50 E CA 0.944 56.942 56.400 -0.671 0.000 0.806 50 E CB -0.082 28.886 29.700 -1.220 0.000 0.750 50 E HN 0.686 nan 8.360 nan 0.000 0.458 51 Q N 0.251 119.833 119.800 -0.364 0.000 2.170 51 Q HA -0.121 4.217 4.340 -0.004 0.000 0.203 51 Q C 2.013 177.540 176.000 -0.789 0.000 0.976 51 Q CA 1.467 57.018 55.803 -0.419 0.000 0.858 51 Q CB -0.205 28.369 28.738 -0.273 0.000 0.907 51 Q HN 0.404 nan 8.270 nan 0.000 0.433 52 M N -0.799 118.173 119.600 -1.048 0.000 2.082 52 M HA -0.248 4.230 4.480 -0.004 0.000 0.258 52 M C 1.550 177.520 176.300 -0.551 0.000 1.069 52 M CA 1.708 56.480 55.300 -0.880 0.000 1.102 52 M CB -0.142 32.229 32.600 -0.381 0.000 1.336 52 M HN 0.370 nan 8.290 nan 0.000 0.404 53 L N -0.605 120.310 121.223 -0.513 0.000 2.027 53 L HA -0.176 4.162 4.340 -0.004 0.000 0.206 53 L C 2.420 179.088 176.870 -0.336 0.000 1.074 53 L CA 0.896 55.437 54.840 -0.499 0.000 0.745 53 L CB -0.714 41.045 42.059 -0.500 0.000 0.898 53 L HN 0.196 nan 8.230 nan 0.000 0.433 54 V N -0.873 118.828 119.914 -0.355 0.000 2.332 54 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 54 V C 2.481 178.524 176.094 -0.085 0.000 1.055 54 V CA 2.158 64.381 62.300 -0.129 0.000 1.038 54 V CB -0.369 31.365 31.823 -0.147 0.000 0.651 54 V HN 0.370 nan 8.190 nan 0.000 0.450 55 S N -1.951 113.648 115.700 -0.168 0.000 2.439 55 S HA -0.083 4.385 4.470 -0.004 0.000 0.224 55 S C 1.721 176.264 174.600 -0.094 0.000 1.029 55 S CA 1.287 59.438 58.200 -0.082 0.000 0.946 55 S CB -0.055 63.146 63.200 0.002 0.000 0.797 55 S HN 0.660 nan 8.310 nan 0.000 0.504 56 c N 0.822 119.282 118.600 -0.232 0.000 3.097 56 c HA 0.256 4.823 4.570 -0.004 0.000 0.335 56 c C 0.708 174.465 174.090 -0.555 0.000 1.283 56 c CA -0.887 55.313 56.329 -0.215 0.000 1.778 56 c CB -0.503 42.001 42.510 -0.011 0.000 2.365 56 c HN 0.466 nan 8.230 nan 0.000 0.627 57 D N 1.583 121.402 120.400 -0.968 0.000 2.393 57 D HA 0.097 4.735 4.640 -0.004 0.000 0.232 57 D C 0.882 176.894 176.300 -0.480 0.000 1.192 57 D CA 0.310 53.526 54.000 -1.306 0.000 0.882 57 D CB 0.511 40.644 40.800 -1.112 0.000 1.038 57 D HN 0.110 nan 8.370 nan 0.000 0.499 58 K N 2.365 122.624 120.400 -0.236 0.000 2.404 58 K HA 0.061 4.378 4.320 -0.004 0.000 0.194 58 K C 1.320 177.872 176.600 -0.079 0.000 1.023 58 K CA 0.129 56.360 56.287 -0.094 0.000 1.094 58 K CB 0.193 32.694 32.500 0.003 0.000 0.841 58 K HN 0.374 nan 8.250 nan 0.000 0.523 59 T N 0.976 115.482 114.554 -0.080 0.000 2.896 59 T HA -0.027 4.321 4.350 -0.004 0.000 0.263 59 T C 0.710 175.282 174.700 -0.213 0.000 1.050 59 T CA 0.879 62.926 62.100 -0.087 0.000 1.140 59 T CB 0.152 69.012 68.868 -0.014 0.000 0.877 59 T HN 0.202 nan 8.240 nan 0.000 0.457 60 D N 0.843 121.034 120.400 -0.349 0.000 2.451 60 D HA 0.348 4.986 4.640 -0.004 0.000 0.259 60 D C 0.048 176.092 176.300 -0.428 0.000 1.201 60 D CA -0.095 53.540 54.000 -0.608 0.000 1.028 60 D CB 1.079 41.151 40.800 -1.213 0.000 1.095 60 D HN 0.005 nan 8.370 nan 0.000 0.539 61 S N -0.538 114.886 115.700 -0.459 0.000 2.751 61 S HA 0.423 4.891 4.470 -0.004 0.000 0.247 61 S C 0.769 175.346 174.600 -0.038 0.000 1.103 61 S CA -0.089 57.990 58.200 -0.202 0.000 1.090 61 S CB 0.654 63.740 63.200 -0.190 0.000 0.928 61 S HN 0.767 nan 8.310 nan 0.000 0.502 62 G N 1.376 110.247 108.800 0.118 0.000 2.583 62 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.292 62 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.292 62 G C 0.954 176.046 174.900 0.321 0.000 1.203 62 G CA 0.334 45.580 45.100 0.243 0.000 0.987 62 G HN 0.520 nan 8.290 nan 0.000 0.554 63 c N 1.142 119.846 118.600 0.173 0.000 2.491 63 c HA 0.352 4.920 4.570 -0.004 0.000 0.277 63 c C 2.862 177.034 174.090 0.138 0.000 1.455 63 c CA 1.289 57.716 56.329 0.164 0.000 1.758 63 c CB -1.200 41.362 42.510 0.088 0.000 1.745 63 c HN 0.591 nan 8.230 nan 0.000 0.558 64 S N -0.118 115.639 115.700 0.095 0.000 2.575 64 S HA 0.432 4.900 4.470 -0.004 0.000 0.215 64 S C 0.884 175.490 174.600 0.010 0.000 0.966 64 S CA 0.757 58.979 58.200 0.036 0.000 0.911 64 S CB 0.074 63.268 63.200 -0.009 0.000 0.780 64 S HN 0.881 nan 8.310 nan 0.000 0.514 65 G N -0.495 108.337 108.800 0.054 0.000 2.408 65 G HA2 0.422 4.380 3.960 -0.004 0.000 0.682 65 G HA3 0.422 4.380 3.960 -0.004 0.000 0.682 65 G C -0.485 173.981 174.900 -0.723 0.000 1.303 65 G CA -0.495 44.555 45.100 -0.083 0.000 0.966 65 G HN 0.801 nan 8.290 nan 0.000 0.560 66 G N -1.719 106.492 108.800 -0.981 0.000 2.342 66 G HA2 0.660 4.618 3.960 -0.004 0.000 0.297 66 G HA3 0.660 4.618 3.960 -0.004 0.000 0.297 66 G C -1.745 172.767 174.900 -0.647 0.000 1.313 66 G CA -0.361 43.906 45.100 -1.389 0.000 0.830 66 G HN 1.299 nan 8.290 nan 0.000 0.506 67 L N 0.485 121.413 121.223 -0.493 0.000 2.386 67 L HA 0.368 4.706 4.340 -0.004 0.000 0.271 67 L C 1.165 177.954 176.870 -0.134 0.000 0.993 67 L CA -0.996 53.724 54.840 -0.200 0.000 0.819 67 L CB 2.188 44.143 42.059 -0.173 0.000 1.294 67 L HN 0.603 nan 8.230 nan 0.000 0.414 68 M N 1.091 120.624 119.600 -0.113 0.000 2.149 68 M HA -0.157 4.321 4.480 -0.004 0.000 0.261 68 M C 1.726 177.750 176.300 -0.461 0.000 1.064 68 M CA 1.738 56.838 55.300 -0.334 0.000 1.102 68 M CB -0.546 31.868 32.600 -0.310 0.000 1.369 68 M HN 0.553 nan 8.290 nan 0.000 0.408 69 N N 0.410 118.998 118.700 -0.186 0.000 2.166 69 N HA -0.122 4.616 4.740 -0.004 0.000 0.186 69 N C 1.325 176.754 175.510 -0.134 0.000 1.019 69 N CA 1.376 54.346 53.050 -0.134 0.000 0.856 69 N CB -0.673 37.851 38.487 0.063 0.000 0.993 69 N HN 0.587 nan 8.380 nan 0.000 0.426 70 N N 0.639 119.271 118.700 -0.112 0.000 2.188 70 N HA -0.016 4.722 4.740 -0.004 0.000 0.184 70 N C 1.787 177.284 175.510 -0.020 0.000 1.018 70 N CA 0.871 53.884 53.050 -0.063 0.000 0.858 70 N CB -0.027 38.386 38.487 -0.124 0.000 0.989 70 N HN 0.192 nan 8.380 nan 0.000 0.426 71 A N 0.952 123.714 122.820 -0.096 0.000 1.877 71 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 71 A C 1.661 179.264 177.584 0.033 0.000 1.186 71 A CA 1.240 53.272 52.037 -0.008 0.000 0.620 71 A CB -0.807 18.147 19.000 -0.077 0.000 0.822 71 A HN 0.183 nan 8.150 nan 0.000 0.443 72 F N 0.501 120.415 119.950 -0.060 0.000 2.171 72 F HA -0.097 4.427 4.527 -0.004 0.000 0.300 72 F C 2.486 178.287 175.800 0.002 0.000 1.090 72 F CA 1.299 59.236 58.000 -0.104 0.000 1.293 72 F CB -0.520 38.222 39.000 -0.429 0.000 1.013 72 F HN 0.209 nan 8.300 nan 0.000 0.486 73 E N -0.974 119.341 120.200 0.191 0.000 2.106 73 E HA -0.245 4.102 4.350 -0.004 0.000 0.192 73 E C 2.098 178.784 176.600 0.143 0.000 0.984 73 E CA 1.093 57.600 56.400 0.178 0.000 0.806 73 E CB -0.914 28.880 29.700 0.156 0.000 0.750 73 E HN 0.609 nan 8.360 nan 0.000 0.458 74 W N 1.654 122.966 121.300 0.020 0.000 2.355 74 W HA -0.141 4.517 4.660 -0.004 0.000 0.309 74 W C 2.041 178.566 176.519 0.009 0.000 1.206 74 W CA 1.449 58.799 57.345 0.009 0.000 1.284 74 W CB -0.387 29.071 29.460 -0.002 0.000 1.145 74 W HN -0.063 nan 8.180 nan 0.000 0.502 75 I N -0.129 120.543 120.570 0.169 0.000 2.163 75 I HA -0.370 3.798 4.170 -0.004 0.000 0.243 75 I C 2.166 178.156 176.117 -0.213 0.000 1.085 75 I CA 1.685 62.953 61.300 -0.054 0.000 1.347 75 I CB -1.023 37.060 38.000 0.139 0.000 1.044 75 I HN -0.138 nan 8.210 nan 0.000 0.408 76 V N 0.028 119.894 119.914 -0.080 0.000 2.323 76 V HA -0.253 3.865 4.120 -0.004 0.000 0.244 76 V C 2.297 178.305 176.094 -0.144 0.000 1.041 76 V CA 1.771 64.024 62.300 -0.079 0.000 1.025 76 V CB -0.630 31.199 31.823 0.009 0.000 0.656 76 V HN 0.457 nan 8.190 nan 0.000 0.451 77 Q N -0.867 118.839 119.800 -0.157 0.000 2.212 77 Q HA -0.069 4.269 4.340 -0.004 0.000 0.199 77 Q C 1.949 177.796 176.000 -0.256 0.000 0.950 77 Q CA 0.885 56.596 55.803 -0.154 0.000 0.863 77 Q CB 0.132 28.818 28.738 -0.086 0.000 0.944 77 Q HN 0.562 nan 8.270 nan 0.000 0.465 78 E N -0.434 119.464 120.200 -0.504 0.000 2.447 78 E HA 0.083 4.431 4.350 -0.004 0.000 0.204 78 E C 0.451 176.642 176.600 -0.681 0.000 0.977 78 E CA 0.237 56.262 56.400 -0.625 0.000 0.950 78 E CB 0.386 29.526 29.700 -0.933 0.000 0.975 78 E HN 0.243 nan 8.360 nan 0.000 0.496 79 N N 1.211 119.461 118.700 -0.750 0.000 2.291 79 N HA 0.020 4.758 4.740 -0.004 0.000 0.244 79 N C -0.483 174.840 175.510 -0.313 0.000 1.216 79 N CA -0.015 52.699 53.050 -0.560 0.000 0.879 79 N CB 0.241 38.288 38.487 -0.734 0.000 1.167 79 N HN -0.094 nan 8.380 nan 0.000 0.515 80 N N 0.462 119.018 118.700 -0.240 0.000 2.714 80 N HA -0.200 4.537 4.740 -0.004 0.000 0.250 80 N C 0.818 176.249 175.510 -0.132 0.000 1.117 80 N CA 1.291 54.254 53.050 -0.146 0.000 0.719 80 N CB -1.509 36.919 38.487 -0.099 0.000 1.081 80 N HN 0.632 nan 8.380 nan 0.000 0.557 81 G N -1.733 106.974 108.800 -0.154 0.000 2.179 81 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.260 81 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.260 81 G C 0.242 175.052 174.900 -0.150 0.000 0.977 81 G CA 0.975 46.009 45.100 -0.111 0.000 0.641 81 G HN 1.185 nan 8.290 nan 0.000 0.533 82 A N -0.233 122.453 122.820 -0.223 0.000 2.363 82 A HA 0.724 5.042 4.320 -0.004 0.000 0.270 82 A C 0.119 177.469 177.584 -0.391 0.000 1.121 82 A CA 0.182 52.033 52.037 -0.309 0.000 0.800 82 A CB 1.350 20.133 19.000 -0.362 0.000 1.052 82 A HN 1.150 nan 8.150 nan 0.000 0.493 83 V N 3.628 123.315 119.914 -0.378 0.000 2.444 83 V HA 0.282 4.400 4.120 -0.004 0.000 0.294 83 V C -0.953 174.960 176.094 -0.302 0.000 1.022 83 V CA -0.527 61.577 62.300 -0.327 0.000 0.850 83 V CB 0.706 32.401 31.823 -0.213 0.000 0.992 83 V HN 0.767 nan 8.190 nan 0.000 0.426 84 Y N 2.126 122.395 120.300 -0.052 0.000 2.314 84 Y HA 0.367 4.914 4.550 -0.004 0.000 0.334 84 Y C 1.519 177.389 175.900 -0.050 0.000 1.266 84 Y CA -0.552 57.538 58.100 -0.018 0.000 1.391 84 Y CB 0.487 38.988 38.460 0.070 0.000 1.306 84 Y HN 0.775 nan 8.280 nan 0.000 0.558 85 T N -1.885 112.771 114.554 0.170 0.000 2.900 85 T HA 0.038 4.385 4.350 -0.004 0.000 0.307 85 T C 1.081 175.842 174.700 0.102 0.000 1.065 85 T CA -0.447 61.704 62.100 0.085 0.000 1.105 85 T CB 0.890 69.806 68.868 0.080 0.000 0.979 85 T HN 0.751 nan 8.240 nan 0.000 0.544 86 E N 0.998 121.234 120.200 0.060 0.000 2.085 86 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 86 E C 1.538 178.198 176.600 0.100 0.000 0.994 86 E CA 1.757 58.195 56.400 0.064 0.000 0.801 86 E CB -0.357 29.370 29.700 0.044 0.000 0.743 86 E HN 0.751 nan 8.360 nan 0.000 0.453 87 D N -0.755 119.699 120.400 0.090 0.000 2.144 87 D HA -0.124 4.514 4.640 -0.004 0.000 0.199 87 D C 1.930 178.287 176.300 0.095 0.000 0.984 87 D CA 1.577 55.629 54.000 0.086 0.000 0.834 87 D CB -0.362 40.481 40.800 0.072 0.000 0.955 87 D HN 0.311 nan 8.370 nan 0.000 0.465 88 S N -1.722 114.047 115.700 0.115 0.000 2.528 88 S HA -0.050 4.417 4.470 -0.004 0.000 0.219 88 S C 0.722 175.451 174.600 0.215 0.000 0.985 88 S CA -0.221 58.054 58.200 0.125 0.000 0.914 88 S CB -0.039 63.227 63.200 0.109 0.000 0.776 88 S HN 0.384 nan 8.310 nan 0.000 0.526 89 Y N 2.437 122.763 120.300 0.044 0.000 2.516 89 Y HA 0.377 4.925 4.550 -0.004 0.000 0.329 89 Y C -2.945 172.944 175.900 -0.017 0.000 1.095 89 Y CA -2.452 55.617 58.100 -0.052 0.000 1.213 89 Y CB 1.366 39.629 38.460 -0.329 0.000 1.109 89 Y HN 0.195 nan 8.280 nan 0.000 0.630 90 P HA 0.002 nan 4.420 nan 0.000 0.276 90 P C -1.067 176.348 177.300 0.191 0.000 1.252 90 P CA -0.113 63.097 63.100 0.183 0.000 0.802 90 P CB 1.387 33.169 31.700 0.138 0.000 1.035 91 Y N 0.851 121.172 120.300 0.035 0.000 2.402 91 Y HA 0.331 4.879 4.550 -0.003 0.000 0.333 91 Y C 0.837 176.766 175.900 0.048 0.000 1.076 91 Y CA 0.191 58.302 58.100 0.018 0.000 1.299 91 Y CB 0.292 38.788 38.460 0.060 0.000 1.197 91 Y HN 0.479 nan 8.280 nan 0.000 0.517 92 A N 3.076 125.620 122.820 -0.460 0.000 2.585 92 A HA 0.218 4.535 4.320 -0.004 0.000 0.266 92 A C 0.927 178.244 177.584 -0.444 0.000 1.178 92 A CA 0.123 51.974 52.037 -0.309 0.000 0.966 92 A CB 0.023 18.951 19.000 -0.120 0.000 1.170 92 A HN 0.576 nan 8.150 nan 0.000 0.558 93 S N -0.277 114.882 115.700 -0.901 0.000 2.572 93 S HA 0.167 4.635 4.470 -0.004 0.000 0.228 93 S C 1.729 176.150 174.600 -0.298 0.000 0.963 93 S CA 0.406 58.285 58.200 -0.536 0.000 0.939 93 S CB 0.395 63.335 63.200 -0.433 0.000 0.804 93 S HN 0.669 nan 8.310 nan 0.000 0.480 94 G N 1.979 110.634 108.800 -0.243 0.000 2.470 94 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.220 94 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.220 94 G C 0.946 175.851 174.900 0.009 0.000 1.121 94 G CA 0.402 45.529 45.100 0.045 0.000 0.766 94 G HN 0.526 nan 8.290 nan 0.000 0.553 95 E N -0.414 119.766 120.200 -0.034 0.000 2.444 95 E HA 0.314 4.661 4.350 -0.004 0.000 0.191 95 E C 1.559 178.144 176.600 -0.025 0.000 1.041 95 E CA 0.143 56.528 56.400 -0.024 0.000 0.883 95 E CB 0.263 29.948 29.700 -0.026 0.000 1.024 95 E HN 0.358 nan 8.360 nan 0.000 0.470 96 G N 1.712 110.496 108.800 -0.026 0.000 2.157 96 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.239 96 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.239 96 G C 0.188 175.074 174.900 -0.023 0.000 0.982 96 G CA -0.222 44.870 45.100 -0.014 0.000 0.650 96 G HN 0.258 nan 8.290 nan 0.000 0.527 97 I N 1.950 122.493 120.570 -0.045 0.000 2.390 97 I HA 0.419 4.587 4.170 -0.004 0.000 0.283 97 I C 0.418 176.497 176.117 -0.064 0.000 1.016 97 I CA -0.599 60.676 61.300 -0.042 0.000 1.151 97 I CB 1.806 39.784 38.000 -0.036 0.000 1.293 97 I HN 0.113 nan 8.210 nan 0.000 0.458 98 S N 7.794 123.466 115.700 -0.048 0.000 2.474 98 S HA 0.416 4.884 4.470 -0.004 0.000 0.276 98 S C -2.190 172.392 174.600 -0.030 0.000 1.227 98 S CA -1.137 57.028 58.200 -0.058 0.000 1.050 98 S CB 0.512 63.692 63.200 -0.034 0.000 0.939 98 S HN 0.271 nan 8.310 nan 0.000 0.490 99 P HA 0.267 nan 4.420 nan 0.000 0.270 99 P C -2.549 174.770 177.300 0.031 0.000 1.223 99 P CA -1.091 62.014 63.100 0.010 0.000 0.785 99 P CB -0.353 31.365 31.700 0.030 0.000 0.923 100 P HA -0.043 nan 4.420 nan 0.000 0.268 100 P C -0.037 177.315 177.300 0.087 0.000 1.208 100 P CA -0.221 62.906 63.100 0.045 0.000 0.777 100 P CB 0.215 31.935 31.700 0.034 0.000 0.875 101 c N 3.156 121.816 118.600 0.099 0.000 2.611 101 c HA 0.233 4.801 4.570 -0.004 0.000 0.416 101 c C 0.554 174.743 174.090 0.164 0.000 1.366 101 c CA 0.564 56.994 56.329 0.169 0.000 1.761 101 c CB -1.601 41.001 42.510 0.153 0.000 2.619 101 c HN 0.722 nan 8.230 nan 0.000 0.606 102 T N 2.087 116.770 114.554 0.215 0.000 2.792 102 T HA 0.458 4.806 4.350 -0.004 0.000 0.280 102 T C 0.651 175.481 174.700 0.217 0.000 0.990 102 T CA 0.018 62.194 62.100 0.127 0.000 0.960 102 T CB 1.504 70.373 68.868 0.000 0.000 0.939 102 T HN 0.808 nan 8.240 nan 0.000 0.439 103 T N -0.044 114.594 114.554 0.141 0.000 3.051 103 T HA 0.206 4.554 4.350 -0.004 0.000 0.255 103 T C 0.861 175.608 174.700 0.079 0.000 1.085 103 T CA -0.156 62.057 62.100 0.187 0.000 1.109 103 T CB 0.026 68.990 68.868 0.160 0.000 0.921 103 T HN 0.506 nan 8.240 nan 0.000 0.488 104 S N 0.485 116.137 115.700 -0.080 0.000 2.585 104 S HA 0.568 5.036 4.470 -0.004 0.000 0.277 104 S C 1.286 175.592 174.600 -0.490 0.000 1.241 104 S CA -0.016 58.069 58.200 -0.191 0.000 1.041 104 S CB 0.984 64.096 63.200 -0.146 0.000 0.987 104 S HN 0.860 nan 8.310 nan 0.000 0.512 105 G N 1.534 110.091 108.800 -0.406 0.000 2.157 105 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.239 105 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.239 105 G C -0.029 174.519 174.900 -0.587 0.000 0.982 105 G CA -0.174 44.647 45.100 -0.464 0.000 0.650 105 G HN 0.733 nan 8.290 nan 0.000 0.527 106 H N 0.094 118.930 119.070 -0.390 0.000 2.500 106 H HA 0.628 5.182 4.556 -0.004 0.000 0.351 106 H C -0.100 175.083 175.328 -0.241 0.000 1.281 106 H CA 0.529 56.284 56.048 -0.489 0.000 1.368 106 H CB 1.044 30.124 29.762 -1.136 0.000 1.616 106 H HN 0.106 nan 8.280 nan 0.000 0.591 107 T N 1.670 116.264 114.554 0.066 0.000 2.779 107 T HA 0.219 4.567 4.350 -0.004 0.000 0.280 107 T C 0.149 175.035 174.700 0.310 0.000 0.987 107 T CA -0.687 61.503 62.100 0.150 0.000 0.966 107 T CB 1.177 70.101 68.868 0.094 0.000 0.933 107 T HN 0.196 nan 8.240 nan 0.000 0.442 108 V N 3.450 123.524 119.914 0.268 0.000 2.529 108 V HA 0.320 4.438 4.120 -0.004 0.000 0.292 108 V C 1.423 177.499 176.094 -0.030 0.000 1.028 108 V CA 0.523 62.903 62.300 0.133 0.000 1.074 108 V CB 1.000 32.839 31.823 0.027 0.000 0.958 108 V HN 1.167 nan 8.190 nan 0.000 0.481 109 G N 2.985 111.688 108.800 -0.161 0.000 2.848 109 G HA2 0.596 4.553 3.960 -0.004 0.000 0.213 109 G HA3 0.596 4.553 3.960 -0.004 0.000 0.213 109 G C 0.244 174.627 174.900 -0.861 0.000 1.101 109 G CA 0.721 45.632 45.100 -0.314 0.000 0.778 109 G HN 1.061 nan 8.290 nan 0.000 0.536 110 A N -0.936 121.307 122.820 -0.962 0.000 2.612 110 A HA 0.734 5.052 4.320 -0.004 0.000 0.293 110 A C -1.075 176.043 177.584 -0.777 0.000 1.075 110 A CA -0.376 50.674 52.037 -1.645 0.000 0.680 110 A CB 1.134 19.399 19.000 -1.225 0.000 1.279 110 A HN 0.063 nan 8.150 nan 0.000 0.411 111 T N 1.702 115.940 114.554 -0.527 0.000 2.861 111 T HA 0.667 5.015 4.350 -0.004 0.000 0.287 111 T C -0.223 174.492 174.700 0.024 0.000 1.003 111 T CA -0.150 61.863 62.100 -0.145 0.000 0.977 111 T CB 0.886 69.737 68.868 -0.027 0.000 0.996 111 T HN 1.015 nan 8.240 nan 0.000 0.448 112 I N -0.204 120.369 120.570 0.005 0.000 2.740 112 I HA 0.707 4.875 4.170 -0.004 0.000 0.303 112 I C 0.822 176.956 176.117 0.029 0.000 1.044 112 I CA -0.998 60.330 61.300 0.047 0.000 1.064 112 I CB 2.440 40.467 38.000 0.045 0.000 1.249 112 I HN 0.647 nan 8.210 nan 0.000 0.433 113 T N -0.134 114.440 114.554 0.034 0.000 3.010 113 T HA 0.651 4.999 4.350 -0.004 0.000 0.257 113 T C 0.586 175.299 174.700 0.021 0.000 1.020 113 T CA 0.166 62.279 62.100 0.022 0.000 0.938 113 T CB 0.163 69.045 68.868 0.023 0.000 1.049 113 T HN 1.238 nan 8.240 nan 0.000 0.522 114 G N 0.710 109.526 108.800 0.026 0.000 2.340 114 G HA2 0.498 4.456 3.960 -0.004 0.000 0.299 114 G HA3 0.498 4.456 3.960 -0.004 0.000 0.299 114 G C -1.912 172.998 174.900 0.016 0.000 1.291 114 G CA -0.569 44.551 45.100 0.034 0.000 0.841 114 G HN 0.774 nan 8.290 nan 0.000 0.500 115 H N -1.997 116.985 119.070 -0.146 0.000 3.008 115 H HA 0.751 5.305 4.556 -0.004 0.000 0.354 115 H C -1.107 174.113 175.328 -0.180 0.000 1.252 115 H CA -0.463 55.407 56.048 -0.297 0.000 1.117 115 H CB 1.357 30.767 29.762 -0.588 0.000 1.857 115 H HN 1.306 nan 8.280 nan 0.000 0.547 116 V N -0.732 119.010 119.914 -0.286 0.000 2.667 116 V HA 0.610 4.727 4.120 -0.004 0.000 0.308 116 V C -0.300 175.648 176.094 -0.244 0.000 1.048 116 V CA -0.823 61.296 62.300 -0.302 0.000 0.928 116 V CB 1.706 33.387 31.823 -0.237 0.000 1.004 116 V HN 0.827 nan 8.190 nan 0.000 0.444 117 E N 4.019 124.090 120.200 -0.216 0.000 2.158 117 E HA 0.617 4.965 4.350 -0.004 0.000 0.271 117 E C -1.049 175.448 176.600 -0.172 0.000 0.911 117 E CA -0.581 55.745 56.400 -0.124 0.000 0.767 117 E CB 2.276 31.950 29.700 -0.044 0.000 1.120 117 E HN 0.677 nan 8.360 nan 0.000 0.405 118 L N 3.628 124.732 121.223 -0.198 0.000 2.375 118 L HA 0.476 4.814 4.340 -0.004 0.000 0.268 118 L C -2.031 174.782 176.870 -0.095 0.000 1.058 118 L CA -2.220 52.501 54.840 -0.199 0.000 0.803 118 L CB 0.420 42.313 42.059 -0.277 0.000 1.212 118 L HN 0.290 nan 8.230 nan 0.000 0.451 119 P HA 0.018 nan 4.420 nan 0.000 0.268 119 P C -1.090 176.205 177.300 -0.009 0.000 1.208 119 P CA -0.221 62.868 63.100 -0.018 0.000 0.777 119 P CB 0.295 31.999 31.700 0.006 0.000 0.875 120 Q N 1.350 121.150 119.800 -0.000 0.000 3.026 120 Q HA 0.172 4.510 4.340 -0.004 0.000 0.258 120 Q C -0.708 175.310 176.000 0.031 0.000 1.388 120 Q CA 0.395 56.203 55.803 0.008 0.000 1.000 120 Q CB -0.514 28.227 28.738 0.006 0.000 1.634 120 Q HN 0.373 nan 8.270 nan 0.000 0.571 121 D N -0.411 120.018 120.400 0.048 0.000 2.738 121 D HA 0.062 4.700 4.640 -0.004 0.000 0.218 121 D C 0.147 176.518 176.300 0.118 0.000 1.345 121 D CA -0.274 53.768 54.000 0.071 0.000 0.943 121 D CB 1.177 42.011 40.800 0.056 0.000 1.514 121 D HN 0.098 nan 8.370 nan 0.000 0.585 122 E N 2.009 122.308 120.200 0.165 0.000 2.110 122 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 122 E C 1.818 178.554 176.600 0.227 0.000 0.988 122 E CA 1.156 57.743 56.400 0.312 0.000 0.804 122 E CB 0.083 30.004 29.700 0.367 0.000 0.745 122 E HN 0.545 nan 8.360 nan 0.000 0.458 123 A N 1.226 124.101 122.820 0.093 0.000 1.902 123 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 123 A C 2.052 179.679 177.584 0.071 0.000 1.181 123 A CA 1.380 53.430 52.037 0.022 0.000 0.623 123 A CB -0.389 18.612 19.000 0.002 0.000 0.818 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 Q N -0.697 119.164 119.800 0.101 0.000 2.119 124 Q HA -0.047 4.291 4.340 -0.004 0.000 0.201 124 Q C 2.017 178.137 176.000 0.199 0.000 0.972 124 Q CA 1.264 57.145 55.803 0.129 0.000 0.847 124 Q CB -0.269 28.529 28.738 0.100 0.000 0.903 124 Q HN 0.749 nan 8.270 nan 0.000 0.433 125 I N 0.611 121.305 120.570 0.207 0.000 2.226 125 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 125 I C 2.414 178.785 176.117 0.423 0.000 1.100 125 I CA 1.063 62.521 61.300 0.262 0.000 1.374 125 I CB -0.375 37.726 38.000 0.168 0.000 1.057 125 I HN 0.146 nan 8.210 nan 0.000 0.413 126 A N 0.655 123.726 122.820 0.418 0.000 1.902 126 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 126 A C 2.533 180.258 177.584 0.235 0.000 1.181 126 A CA 1.764 53.951 52.037 0.250 0.000 0.623 126 A CB -0.811 17.922 19.000 -0.445 0.000 0.818 126 A HN 0.426 nan 8.150 nan 0.000 0.443 127 A N -1.717 121.211 122.820 0.181 0.000 1.930 127 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 127 A C 1.986 179.729 177.584 0.265 0.000 1.175 127 A CA 1.435 53.584 52.037 0.187 0.000 0.627 127 A CB -0.835 18.244 19.000 0.133 0.000 0.815 127 A HN 0.824 nan 8.150 nan 0.000 0.443 128 W N 0.333 121.721 121.300 0.148 0.000 2.355 128 W HA -0.140 4.517 4.660 -0.005 0.000 0.309 128 W C 1.920 178.560 176.519 0.203 0.000 1.206 128 W CA 1.766 59.196 57.345 0.140 0.000 1.284 128 W CB -0.233 29.289 29.460 0.103 0.000 1.145 128 W HN 0.306 nan 8.180 nan 0.000 0.502 129 L N 0.974 122.588 121.223 0.653 0.000 2.083 129 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 129 L C 2.440 179.674 176.870 0.607 0.000 1.083 129 L CA 2.189 57.409 54.840 0.633 0.000 0.752 129 L CB -0.894 41.596 42.059 0.717 0.000 0.899 129 L HN 0.059 nan 8.230 nan 0.000 0.433 130 A N -0.953 122.179 122.820 0.520 0.000 1.978 130 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 130 A C 2.129 179.923 177.584 0.351 0.000 1.170 130 A CA 2.125 54.412 52.037 0.416 0.000 0.636 130 A CB -0.735 18.458 19.000 0.322 0.000 0.810 130 A HN 0.369 nan 8.150 nan 0.000 0.448 131 V N -0.166 119.856 119.914 0.181 0.000 2.575 131 V HA -0.042 4.076 4.120 -0.004 0.000 0.242 131 V C 1.652 177.714 176.094 -0.053 0.000 1.045 131 V CA 1.556 63.885 62.300 0.049 0.000 1.065 131 V CB -0.446 31.317 31.823 -0.100 0.000 0.717 131 V HN 0.566 nan 8.190 nan 0.000 0.467 132 N N -0.459 118.005 118.700 -0.393 0.000 2.250 132 N HA 0.321 5.059 4.740 -0.004 0.000 0.190 132 N C 0.820 175.912 175.510 -0.697 0.000 1.116 132 N CA 1.076 53.660 53.050 -0.777 0.000 0.881 132 N CB 1.964 39.334 38.487 -1.863 0.000 1.006 132 N HN 0.507 nan 8.380 nan 0.000 0.491 133 G N 1.166 109.584 108.800 -0.637 0.000 2.422 133 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.607 133 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.607 133 G C -3.141 171.549 174.900 -0.351 0.000 1.270 133 G CA -1.105 43.276 45.100 -1.199 0.000 0.992 133 G HN -0.110 nan 8.290 nan 0.000 0.499 134 P HA 0.409 nan 4.420 nan 0.000 0.267 134 P C -0.222 177.184 177.300 0.177 0.000 1.200 134 P CA -0.187 62.956 63.100 0.071 0.000 0.772 134 P CB 1.014 32.758 31.700 0.072 0.000 0.855 135 V N 2.309 122.327 119.914 0.173 0.000 2.487 135 V HA 0.543 4.661 4.120 -0.004 0.000 0.298 135 V C 0.179 176.297 176.094 0.040 0.000 1.028 135 V CA -0.969 61.385 62.300 0.091 0.000 0.860 135 V CB 1.571 33.428 31.823 0.057 0.000 0.991 135 V HN 0.629 nan 8.190 nan 0.000 0.427 136 A N 4.895 127.746 122.820 0.052 0.000 2.440 136 A HA 0.685 5.003 4.320 -0.004 0.000 0.251 136 A C -0.133 177.436 177.584 -0.026 0.000 1.089 136 A CA -0.072 51.988 52.037 0.039 0.000 0.779 136 A CB 0.417 19.493 19.000 0.127 0.000 1.022 136 A HN 1.532 nan 8.150 nan 0.000 0.492 137 V N -0.716 119.156 119.914 -0.069 0.000 2.925 137 V HA 0.892 5.010 4.120 -0.004 0.000 0.311 137 V C 0.055 176.081 176.094 -0.113 0.000 1.104 137 V CA -0.538 61.701 62.300 -0.101 0.000 0.954 137 V CB 1.204 32.935 31.823 -0.153 0.000 1.022 137 V HN 1.629 nan 8.190 nan 0.000 0.427 138 A N 2.906 125.666 122.820 -0.101 0.000 2.310 138 A HA 0.935 5.252 4.320 -0.004 0.000 0.299 138 A C -0.015 177.499 177.584 -0.116 0.000 1.147 138 A CA 0.012 51.983 52.037 -0.110 0.000 0.818 138 A CB 1.065 20.017 19.000 -0.079 0.000 1.096 138 A HN 2.294 nan 8.150 nan 0.000 0.495 139 V N -0.754 119.068 119.914 -0.154 0.000 3.130 139 V HA 0.603 4.721 4.120 -0.004 0.000 0.310 139 V C -0.762 175.212 176.094 -0.200 0.000 1.158 139 V CA -1.031 61.170 62.300 -0.165 0.000 1.029 139 V CB 1.972 33.665 31.823 -0.216 0.000 1.057 139 V HN 0.746 nan 8.190 nan 0.000 0.436 140 D N 1.716 122.008 120.400 -0.180 0.000 2.365 140 D HA 0.571 5.209 4.640 -0.004 0.000 0.237 140 D C 0.588 176.624 176.300 -0.442 0.000 1.190 140 D CA 0.372 54.249 54.000 -0.206 0.000 0.867 140 D CB 1.526 42.272 40.800 -0.090 0.000 1.050 140 D HN 0.969 nan 8.370 nan 0.000 0.491 141 A N 2.912 125.358 122.820 -0.624 0.000 2.423 141 A HA 0.054 4.372 4.320 -0.004 0.000 0.246 141 A C 1.864 179.186 177.584 -0.436 0.000 1.278 141 A CA 0.302 51.644 52.037 -1.159 0.000 0.903 141 A CB -0.200 18.055 19.000 -1.242 0.000 0.997 141 A HN 0.524 nan 8.150 nan 0.000 0.510 142 S N 0.525 116.102 115.700 -0.205 0.000 2.399 142 S HA -0.158 4.310 4.470 -0.004 0.000 0.231 142 S C 1.699 176.347 174.600 0.080 0.000 1.022 142 S CA 1.643 59.818 58.200 -0.041 0.000 0.983 142 S CB -0.667 62.516 63.200 -0.030 0.000 0.803 142 S HN 0.976 nan 8.310 nan 0.000 0.480 143 S N -1.226 114.564 115.700 0.150 0.000 2.614 143 S HA 0.224 4.692 4.470 -0.004 0.000 0.230 143 S C 0.371 175.287 174.600 0.527 0.000 0.952 143 S CA -0.696 57.675 58.200 0.286 0.000 0.949 143 S CB -0.672 62.673 63.200 0.242 0.000 0.786 143 S HN 0.631 nan 8.310 nan 0.000 0.478 144 W N 1.071 122.522 121.300 0.252 0.000 3.290 144 W HA 0.482 5.142 4.660 -0.000 0.000 0.287 144 W C 1.224 178.103 176.519 0.601 0.000 1.288 144 W CA -0.830 56.774 57.345 0.431 0.000 1.725 144 W CB -0.445 29.258 29.460 0.404 0.000 1.103 144 W HN 0.328 nan 8.180 nan 0.000 0.670 145 M N 0.044 119.981 119.600 0.562 0.000 2.563 145 M HA 0.077 4.555 4.480 -0.004 0.000 0.231 145 M C 1.257 177.755 176.300 0.330 0.000 1.136 145 M CA 0.977 56.503 55.300 0.376 0.000 1.026 145 M CB -1.584 31.107 32.600 0.153 0.000 1.597 145 M HN 0.069 nan 8.290 nan 0.000 0.495 146 T N -4.847 109.926 114.554 0.364 0.000 3.058 146 T HA 0.111 4.459 4.350 -0.004 0.000 0.278 146 T C 0.108 174.944 174.700 0.227 0.000 0.974 146 T CA -0.457 61.791 62.100 0.245 0.000 0.893 146 T CB -0.393 68.572 68.868 0.161 0.000 1.138 146 T HN 0.212 nan 8.240 nan 0.000 0.529 147 Y N 3.374 123.786 120.300 0.186 0.000 2.544 147 Y HA 0.342 4.890 4.550 -0.002 0.000 0.330 147 Y C 1.167 176.926 175.900 -0.234 0.000 1.136 147 Y CA 0.740 58.814 58.100 -0.043 0.000 1.417 147 Y CB 0.948 39.343 38.460 -0.108 0.000 1.229 147 Y HN 0.287 nan 8.280 nan 0.000 0.532 148 T N 1.867 115.930 114.554 -0.818 0.000 3.170 148 T HA 0.603 4.951 4.350 -0.004 0.000 0.288 148 T C 0.271 174.423 174.700 -0.913 0.000 0.992 148 T CA 0.073 61.737 62.100 -0.727 0.000 0.909 148 T CB -0.165 68.493 68.868 -0.349 0.000 1.133 148 T HN 1.216 nan 8.240 nan 0.000 0.530 149 G N -0.866 106.992 108.800 -1.570 0.000 2.340 149 G HA2 0.512 4.470 3.960 -0.004 0.000 0.527 149 G HA3 0.512 4.470 3.960 -0.004 0.000 0.527 149 G C -0.063 174.535 174.900 -0.503 0.000 1.381 149 G CA -0.114 44.433 45.100 -0.922 0.000 1.001 149 G HN 1.710 nan 8.290 nan 0.000 0.626 150 G N -2.259 106.422 108.800 -0.197 0.000 2.685 150 G HA2 0.305 4.263 3.960 -0.004 0.000 0.387 150 G HA3 0.305 4.263 3.960 -0.004 0.000 0.387 150 G C -0.404 174.510 174.900 0.024 0.000 1.324 150 G CA 0.269 45.321 45.100 -0.079 0.000 0.878 150 G HN 1.906 nan 8.290 nan 0.000 0.527 151 V N 1.490 121.399 119.914 -0.009 0.000 2.364 151 V HA 0.521 4.639 4.120 -0.004 0.000 0.272 151 V C 1.078 177.207 176.094 0.058 0.000 1.036 151 V CA 0.026 62.324 62.300 -0.003 0.000 0.880 151 V CB 1.317 33.143 31.823 0.004 0.000 0.991 151 V HN 0.835 nan 8.190 nan 0.000 0.460 152 M N 5.031 124.656 119.600 0.043 0.000 2.246 152 M HA 0.133 4.611 4.480 -0.004 0.000 0.350 152 M C 0.962 177.311 176.300 0.080 0.000 1.406 152 M CA 0.465 55.798 55.300 0.054 0.000 1.089 152 M CB 0.954 33.521 32.600 -0.056 0.000 1.782 152 M HN 0.857 nan 8.290 nan 0.000 0.457 153 T N -1.486 113.123 114.554 0.091 0.000 3.004 153 T HA 0.175 4.523 4.350 -0.004 0.000 0.266 153 T C 0.564 175.323 174.700 0.098 0.000 0.986 153 T CA 0.236 62.392 62.100 0.093 0.000 0.902 153 T CB -0.118 68.796 68.868 0.077 0.000 1.118 153 T HN 0.695 nan 8.240 nan 0.000 0.522 154 S N 0.262 116.026 115.700 0.107 0.000 2.751 154 S HA 0.350 4.817 4.470 -0.004 0.000 0.247 154 S C 0.291 174.971 174.600 0.133 0.000 1.103 154 S CA -0.728 57.536 58.200 0.107 0.000 1.090 154 S CB -0.992 62.264 63.200 0.092 0.000 0.928 154 S HN 0.486 nan 8.310 nan 0.000 0.502 155 c N 2.509 121.205 118.600 0.161 0.000 2.596 155 c HA 0.327 4.895 4.570 -0.004 0.000 0.414 155 c C 0.924 175.109 174.090 0.160 0.000 1.396 155 c CA 0.104 56.560 56.329 0.212 0.000 1.698 155 c CB -0.957 41.716 42.510 0.270 0.000 2.572 155 c HN 0.589 nan 8.230 nan 0.000 0.604 156 V N 7.895 127.898 119.914 0.149 0.000 2.485 156 V HA 0.151 4.269 4.120 -0.004 0.000 0.287 156 V C 0.686 176.824 176.094 0.074 0.000 1.022 156 V CA 0.859 63.216 62.300 0.096 0.000 1.067 156 V CB 1.139 33.011 31.823 0.081 0.000 0.967 156 V HN 1.001 nan 8.190 nan 0.000 0.479 157 S N 4.613 120.349 115.700 0.060 0.000 2.062 157 S HA 0.353 4.821 4.470 -0.004 0.000 0.163 157 S C 0.453 175.069 174.600 0.027 0.000 1.612 157 S CA -0.594 57.634 58.200 0.047 0.000 1.251 157 S CB 0.350 63.589 63.200 0.065 0.000 1.174 157 S HN 0.822 nan 8.310 nan 0.000 0.428 158 E N 1.234 121.442 120.200 0.012 0.000 2.414 158 E HA 0.151 4.499 4.350 -0.004 0.000 0.208 158 E C 0.313 176.909 176.600 -0.006 0.000 0.820 158 E CA 0.314 56.718 56.400 0.006 0.000 1.143 158 E CB 0.622 30.327 29.700 0.008 0.000 1.150 158 E HN 0.564 nan 8.360 nan 0.000 0.540 159 Q N 0.890 120.679 119.800 -0.018 0.000 2.280 159 Q HA 0.297 4.635 4.340 -0.004 0.000 0.259 159 Q C -1.223 174.750 176.000 -0.045 0.000 0.964 159 Q CA -0.286 55.500 55.803 -0.028 0.000 0.844 159 Q CB 1.408 30.130 28.738 -0.026 0.000 1.334 159 Q HN 0.026 nan 8.270 nan 0.000 0.423 160 L N 4.004 125.200 121.223 -0.046 0.000 2.525 160 L HA 0.046 4.384 4.340 -0.004 0.000 0.278 160 L C 0.406 177.242 176.870 -0.057 0.000 1.218 160 L CA 0.827 55.632 54.840 -0.060 0.000 0.878 160 L CB 0.218 42.245 42.059 -0.053 0.000 1.127 160 L HN 0.822 nan 8.230 nan 0.000 0.492 161 D N -1.194 119.169 120.400 -0.062 0.000 2.475 161 D HA 0.088 4.726 4.640 -0.004 0.000 0.306 161 D C -0.128 176.192 176.300 0.034 0.000 1.304 161 D CA -0.227 53.754 54.000 -0.033 0.000 0.862 161 D CB 0.165 40.933 40.800 -0.053 0.000 1.306 161 D HN 0.454 nan 8.370 nan 0.000 0.494 162 H N -0.230 118.747 119.070 -0.155 0.000 3.029 162 H HA 0.640 5.193 4.556 -0.004 0.000 0.358 162 H C -0.777 174.454 175.328 -0.163 0.000 1.129 162 H CA -0.495 55.452 56.048 -0.169 0.000 1.230 162 H CB 2.031 31.605 29.762 -0.314 0.000 1.827 162 H HN 0.089 nan 8.280 nan 0.000 0.530 163 G N 2.727 111.296 108.800 -0.386 0.000 2.348 163 G HA2 0.575 4.532 3.960 -0.004 0.000 0.312 163 G HA3 0.575 4.532 3.960 -0.004 0.000 0.312 163 G C -0.588 173.981 174.900 -0.550 0.000 1.126 163 G CA 0.084 44.975 45.100 -0.349 0.000 0.865 163 G HN 0.781 nan 8.290 nan 0.000 0.474 164 V N 0.035 119.742 119.914 -0.345 0.000 3.076 164 V HA 0.863 4.981 4.120 -0.004 0.000 0.311 164 V C -1.354 174.673 176.094 -0.113 0.000 1.346 164 V CA -1.295 60.849 62.300 -0.261 0.000 1.056 164 V CB 1.674 33.389 31.823 -0.180 0.000 1.093 164 V HN 0.777 nan 8.190 nan 0.000 0.468 165 L N 0.943 122.138 121.223 -0.046 0.000 2.441 165 L HA 0.628 4.966 4.340 -0.004 0.000 0.270 165 L C -0.865 176.057 176.870 0.085 0.000 0.973 165 L CA -0.304 54.548 54.840 0.021 0.000 0.842 165 L CB 1.406 43.490 42.059 0.042 0.000 1.239 165 L HN 0.734 nan 8.230 nan 0.000 0.406 166 L N 5.692 126.958 121.223 0.071 0.000 2.410 166 L HA 0.223 4.561 4.340 -0.004 0.000 0.273 166 L C 1.093 178.132 176.870 0.282 0.000 1.144 166 L CA -0.184 54.744 54.840 0.147 0.000 0.863 166 L CB 1.009 43.074 42.059 0.011 0.000 1.140 166 L HN 0.684 nan 8.230 nan 0.000 0.463 167 V N -0.491 119.651 119.914 0.380 0.000 3.556 167 V HA 0.658 4.776 4.120 -0.004 0.000 0.287 167 V C 0.552 176.945 176.094 0.499 0.000 1.422 167 V CA 0.511 63.074 62.300 0.437 0.000 1.038 167 V CB 0.238 32.303 31.823 0.402 0.000 0.850 167 V HN 0.859 nan 8.190 nan 0.000 0.437 168 G N -0.051 109.043 108.800 0.490 0.000 2.342 168 G HA2 0.572 4.530 3.960 -0.004 0.000 0.297 168 G HA3 0.572 4.530 3.960 -0.004 0.000 0.297 168 G C -1.681 173.499 174.900 0.466 0.000 1.313 168 G CA -0.088 45.220 45.100 0.347 0.000 0.830 168 G HN 1.114 nan 8.290 nan 0.000 0.506 169 Y N -1.676 118.702 120.300 0.130 0.000 2.677 169 Y HA 0.826 5.375 4.550 -0.002 0.000 0.334 169 Y C -1.448 174.265 175.900 -0.313 0.000 1.196 169 Y CA -1.645 56.392 58.100 -0.104 0.000 1.059 169 Y CB 1.874 40.118 38.460 -0.359 0.000 1.315 169 Y HN 0.684 nan 8.280 nan 0.000 0.455 170 N N 1.157 119.580 118.700 -0.463 0.000 2.558 170 N HA 0.254 4.992 4.740 -0.004 0.000 0.285 170 N C -1.212 174.048 175.510 -0.416 0.000 1.112 170 N CA -0.424 52.281 53.050 -0.574 0.000 0.857 170 N CB 1.301 39.181 38.487 -1.011 0.000 1.376 170 N HN 0.830 nan 8.380 nan 0.000 0.526 171 D N 0.517 120.831 120.400 -0.143 0.000 2.349 171 D HA -0.024 4.614 4.640 -0.004 0.000 0.215 171 D C 1.384 177.615 176.300 -0.115 0.000 1.016 171 D CA 0.658 54.582 54.000 -0.126 0.000 0.870 171 D CB 0.360 41.122 40.800 -0.064 0.000 0.917 171 D HN 0.617 nan 8.370 nan 0.000 0.524 172 S N -0.553 115.072 115.700 -0.125 0.000 2.524 172 S HA 0.295 4.763 4.470 -0.004 0.000 0.216 172 S C 1.152 175.715 174.600 -0.062 0.000 0.987 172 S CA -0.289 57.862 58.200 -0.081 0.000 0.909 172 S CB 0.258 63.415 63.200 -0.073 0.000 0.781 172 S HN 0.125 nan 8.310 nan 0.000 0.521 173 A N 1.279 124.051 122.820 -0.080 0.000 2.386 173 A HA 0.765 5.083 4.320 -0.004 0.000 0.246 173 A C 1.697 179.296 177.584 0.025 0.000 1.089 173 A CA 0.086 52.129 52.037 0.010 0.000 0.790 173 A CB -0.364 18.704 19.000 0.114 0.000 1.042 173 A HN 0.730 nan 8.150 nan 0.000 0.497 174 A N 0.603 123.452 122.820 0.049 0.000 1.940 174 A HA 0.148 4.466 4.320 -0.004 0.000 0.219 174 A C 0.824 178.435 177.584 0.045 0.000 1.176 174 A CA 1.875 53.934 52.037 0.037 0.000 0.631 174 A CB -0.491 18.530 19.000 0.036 0.000 0.814 174 A HN 0.966 nan 8.150 nan 0.000 0.446 175 V N 1.373 121.336 119.914 0.082 0.000 2.326 175 V HA 0.291 4.409 4.120 -0.004 0.000 0.281 175 V C -2.634 173.533 176.094 0.122 0.000 1.015 175 V CA -1.859 60.496 62.300 0.090 0.000 0.823 175 V CB 1.257 33.142 31.823 0.103 0.000 1.009 175 V HN 0.126 nan 8.190 nan 0.000 0.436 176 P HA 0.176 nan 4.420 nan 0.000 0.266 176 P C -1.251 176.046 177.300 -0.006 0.000 1.195 176 P CA 0.358 63.407 63.100 -0.084 0.000 0.768 176 P CB 0.158 31.781 31.700 -0.128 0.000 0.838 177 Y N -0.987 119.269 120.300 -0.073 0.000 2.588 177 Y HA 0.694 5.242 4.550 -0.003 0.000 0.343 177 Y C -1.290 174.579 175.900 -0.052 0.000 1.065 177 Y CA -1.678 56.401 58.100 -0.035 0.000 1.038 177 Y CB 0.597 39.081 38.460 0.041 0.000 1.297 177 Y HN 0.316 nan 8.280 nan 0.000 0.467 178 W N 2.064 123.581 121.300 0.361 0.000 2.375 178 W HA 0.724 5.381 4.660 -0.005 0.000 0.336 178 W C -0.816 175.924 176.519 0.367 0.000 1.160 178 W CA -0.721 56.823 57.345 0.332 0.000 1.266 178 W CB 1.383 30.984 29.460 0.234 0.000 1.195 178 W HN 0.356 nan 8.180 nan 0.000 0.599 179 I N 3.963 124.911 120.570 0.629 0.000 2.362 179 I HA 0.367 4.535 4.170 -0.004 0.000 0.289 179 I C -0.427 175.938 176.117 0.413 0.000 0.994 179 I CA -0.655 60.903 61.300 0.430 0.000 1.158 179 I CB 0.634 38.836 38.000 0.337 0.000 1.315 179 I HN 0.132 nan 8.210 nan 0.000 0.451 180 I N 6.101 126.880 120.570 0.349 0.000 2.466 180 I HA 0.323 4.491 4.170 -0.004 0.000 0.289 180 I C -0.133 176.110 176.117 0.210 0.000 1.026 180 I CA -0.843 60.613 61.300 0.260 0.000 1.078 180 I CB 2.022 40.117 38.000 0.159 0.000 1.249 180 I HN 0.521 nan 8.210 nan 0.000 0.429 181 K N 5.024 125.469 120.400 0.076 0.000 2.297 181 K HA 0.213 4.531 4.320 -0.004 0.000 0.286 181 K C -0.425 176.025 176.600 -0.251 0.000 1.053 181 K CA -0.243 55.811 56.287 -0.387 0.000 0.940 181 K CB 0.721 33.102 32.500 -0.199 0.000 1.019 181 K HN 0.503 nan 8.250 nan 0.000 0.475 182 N N 0.526 119.042 118.700 -0.306 0.000 2.604 182 N HA 0.228 4.966 4.740 -0.004 0.000 0.297 182 N C -0.728 174.569 175.510 -0.356 0.000 1.266 182 N CA -0.500 52.340 53.050 -0.350 0.000 0.961 182 N CB 1.401 39.585 38.487 -0.505 0.000 1.166 182 N HN 0.509 nan 8.380 nan 0.000 0.601 183 S N -0.526 114.904 115.700 -0.450 0.000 2.668 183 S HA 0.299 4.766 4.470 -0.004 0.000 0.244 183 S C -0.668 173.843 174.600 -0.148 0.000 1.140 183 S CA -0.660 57.302 58.200 -0.398 0.000 1.134 183 S CB -0.514 62.291 63.200 -0.657 0.000 0.954 183 S HN 0.515 nan 8.310 nan 0.000 0.490 184 W N 3.421 124.565 121.300 -0.261 0.000 2.570 184 W HA 0.387 5.043 4.660 -0.007 0.000 0.410 184 W C 0.828 177.308 176.519 -0.065 0.000 0.889 184 W CA -0.269 56.941 57.345 -0.226 0.000 2.386 184 W CB -1.140 28.078 29.460 -0.403 0.000 1.228 184 W HN 0.710 nan 8.180 nan 0.000 0.692 185 T N -3.352 111.275 114.554 0.121 0.000 0.541 185 T HA -0.277 4.071 4.350 -0.004 0.000 0.774 185 T C 0.984 175.790 174.700 0.178 0.000 0.992 185 T CA 1.047 63.215 62.100 0.114 0.000 4.077 185 T CB -0.787 68.145 68.868 0.106 0.000 2.303 185 T HN 0.297 nan 8.240 nan 0.000 0.398 186 T N -1.166 113.474 114.554 0.143 0.000 3.113 186 T HA 0.061 4.409 4.350 -0.004 0.000 0.263 186 T C 1.502 176.305 174.700 0.172 0.000 1.143 186 T CA 1.183 63.381 62.100 0.162 0.000 1.090 186 T CB -0.079 68.865 68.868 0.127 0.000 0.922 186 T HN 0.731 nan 8.240 nan 0.000 0.521 187 Q N -0.403 119.506 119.800 0.183 0.000 2.403 187 Q HA 0.196 4.534 4.340 -0.004 0.000 0.203 187 Q C -0.237 175.910 176.000 0.244 0.000 0.932 187 Q CA -0.010 55.891 55.803 0.163 0.000 0.945 187 Q CB -0.017 28.797 28.738 0.127 0.000 1.045 187 Q HN 0.833 nan 8.270 nan 0.000 0.511 188 W N 0.461 121.833 121.300 0.119 0.000 2.666 188 W HA 0.476 5.136 4.660 -0.000 0.000 0.334 188 W C 0.646 177.266 176.519 0.168 0.000 1.051 188 W CA 0.598 58.047 57.345 0.172 0.000 1.224 188 W CB 0.961 30.608 29.460 0.312 0.000 1.405 188 W HN 0.320 nan 8.180 nan 0.000 0.513 189 G N 3.336 111.673 108.800 -0.773 0.000 2.547 189 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.271 189 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.271 189 G C -0.498 174.207 174.900 -0.325 0.000 1.209 189 G CA 0.115 44.719 45.100 -0.826 0.000 0.959 189 G HN 0.706 nan 8.290 nan 0.000 0.563 190 E N 1.809 121.930 120.200 -0.132 0.000 1.998 190 E HA 0.393 4.741 4.350 -0.004 0.000 0.257 190 E C -0.043 176.622 176.600 0.109 0.000 1.038 190 E CA -0.129 56.249 56.400 -0.036 0.000 0.869 190 E CB 0.386 30.074 29.700 -0.020 0.000 1.135 190 E HN 0.426 nan 8.360 nan 0.000 0.430 191 E N 1.266 121.521 120.200 0.091 0.000 2.440 191 E HA -0.275 4.073 4.350 -0.004 0.000 0.246 191 E C 0.763 177.536 176.600 0.288 0.000 1.165 191 E CA 1.115 57.617 56.400 0.169 0.000 0.726 191 E CB -1.620 28.171 29.700 0.151 0.000 1.271 191 E HN 1.051 nan 8.360 nan 0.000 0.397 192 G N -1.626 107.330 108.800 0.260 0.000 2.176 192 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.232 192 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.232 192 G C -0.050 174.926 174.900 0.127 0.000 0.986 192 G CA 0.304 45.561 45.100 0.262 0.000 0.643 192 G HN 0.276 nan 8.290 nan 0.000 0.522 193 Y N -0.540 119.864 120.300 0.174 0.000 2.567 193 Y HA 0.793 5.340 4.550 -0.005 0.000 0.333 193 Y C 0.470 176.351 175.900 -0.032 0.000 1.106 193 Y CA -0.873 57.297 58.100 0.117 0.000 1.157 193 Y CB 1.791 40.288 38.460 0.061 0.000 1.277 193 Y HN 0.253 nan 8.280 nan 0.000 0.490 194 I N 1.406 121.980 120.570 0.007 0.000 2.647 194 I HA 0.524 4.692 4.170 -0.004 0.000 0.295 194 I C -1.242 174.750 176.117 -0.207 0.000 1.078 194 I CA -0.929 60.133 61.300 -0.397 0.000 1.048 194 I CB 1.483 38.858 38.000 -1.041 0.000 1.239 194 I HN 0.605 nan 8.210 nan 0.000 0.421 195 R N 7.659 128.027 120.500 -0.221 0.000 2.294 195 R HA 0.591 4.929 4.340 -0.004 0.000 0.319 195 R C -0.748 175.478 176.300 -0.125 0.000 0.984 195 R CA -0.596 55.425 56.100 -0.132 0.000 0.861 195 R CB 1.476 31.553 30.300 -0.372 0.000 1.104 195 R HN 0.597 nan 8.270 nan 0.000 0.451 196 I N -0.788 119.822 120.570 0.067 0.000 2.603 196 I HA 0.658 4.826 4.170 -0.004 0.000 0.300 196 I C 0.077 176.348 176.117 0.258 0.000 1.017 196 I CA -1.174 60.197 61.300 0.118 0.000 1.098 196 I CB 2.010 40.107 38.000 0.160 0.000 1.279 196 I HN 0.550 nan 8.210 nan 0.000 0.437 197 A N 4.625 127.565 122.820 0.201 0.000 2.520 197 A HA 0.187 4.504 4.320 -0.004 0.000 0.235 197 A C -0.007 177.705 177.584 0.213 0.000 1.065 197 A CA 0.009 52.158 52.037 0.187 0.000 0.764 197 A CB 0.220 19.300 19.000 0.134 0.000 1.002 197 A HN 0.860 nan 8.150 nan 0.000 0.502 198 K N 0.861 121.300 120.400 0.064 0.000 2.244 198 K HA 0.537 4.855 4.320 -0.004 0.000 0.260 198 K C 0.638 177.219 176.600 -0.033 0.000 0.951 198 K CA 0.201 56.433 56.287 -0.092 0.000 0.826 198 K CB 0.922 33.051 32.500 -0.618 0.000 1.108 198 K HN 1.581 nan 8.250 nan 0.000 0.433 199 G N 1.799 110.636 108.800 0.061 0.000 2.192 199 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.193 199 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.193 199 G C 0.190 175.136 174.900 0.077 0.000 0.999 199 G CA 0.299 45.425 45.100 0.044 0.000 0.659 199 G HN 0.751 nan 8.290 nan 0.000 0.503 200 S N -0.299 115.468 115.700 0.111 0.000 2.749 200 S HA 0.401 4.868 4.470 -0.004 0.000 0.246 200 S C 0.614 175.284 174.600 0.117 0.000 1.023 200 S CA 0.761 59.020 58.200 0.099 0.000 1.012 200 S CB 0.221 63.474 63.200 0.088 0.000 0.942 200 S HN 1.250 nan 8.310 nan 0.000 0.531 201 N N 2.521 121.310 118.700 0.148 0.000 2.721 201 N HA -0.165 4.572 4.740 -0.004 0.000 0.249 201 N C -0.674 174.919 175.510 0.139 0.000 1.072 201 N CA 0.532 53.665 53.050 0.138 0.000 0.710 201 N CB -1.265 37.279 38.487 0.094 0.000 0.993 201 N HN 0.593 nan 8.380 nan 0.000 0.547 202 Q N -0.366 119.543 119.800 0.181 0.000 2.286 202 Q HA 0.054 4.392 4.340 -0.004 0.000 0.290 202 Q C 1.225 177.333 176.000 0.180 0.000 1.049 202 Q CA 1.075 56.988 55.803 0.184 0.000 0.923 202 Q CB 0.032 28.904 28.738 0.223 0.000 1.183 202 Q HN 0.593 nan 8.270 nan 0.000 0.383 203 c N 1.047 119.744 118.600 0.161 0.000 4.326 203 c HA -0.223 4.345 4.570 -0.004 0.000 0.284 203 c C 1.085 175.207 174.090 0.054 0.000 1.419 203 c CA 0.323 56.729 56.329 0.130 0.000 1.920 203 c CB -2.815 39.837 42.510 0.236 0.000 1.306 203 c HN 1.021 nan 8.230 nan 0.000 0.786 204 L N -2.951 118.305 121.223 0.056 0.000 4.040 204 L HA -0.259 4.079 4.340 -0.004 0.000 0.410 204 L C 1.440 178.312 176.870 0.003 0.000 1.187 204 L CA 0.615 55.470 54.840 0.024 0.000 0.956 204 L CB -1.837 40.221 42.059 0.000 0.000 2.022 204 L HN 0.516 nan 8.230 nan 0.000 0.897 205 V N 1.213 121.135 119.914 0.014 0.000 2.568 205 V HA -0.257 3.861 4.120 -0.004 0.000 0.253 205 V C 2.440 178.478 176.094 -0.094 0.000 1.072 205 V CA 2.640 64.902 62.300 -0.063 0.000 1.084 205 V CB -0.252 31.504 31.823 -0.111 0.000 0.676 205 V HN 0.731 nan 8.190 nan 0.000 0.469 206 K N -0.933 119.454 120.400 -0.022 0.000 2.432 206 K HA -0.061 4.257 4.320 -0.004 0.000 0.196 206 K C 1.658 178.242 176.600 -0.026 0.000 1.038 206 K CA 1.275 57.554 56.287 -0.013 0.000 0.986 206 K CB -0.197 32.331 32.500 0.046 0.000 0.782 206 K HN 0.520 nan 8.250 nan 0.000 0.485 207 E N 1.056 121.239 120.200 -0.028 0.000 2.152 207 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 207 E C 0.128 176.709 176.600 -0.031 0.000 0.983 207 E CA 0.829 57.215 56.400 -0.023 0.000 0.818 207 E CB 0.272 29.960 29.700 -0.020 0.000 0.758 207 E HN 0.384 nan 8.360 nan 0.000 0.467 208 E N -0.012 120.160 120.200 -0.045 0.000 3.284 208 E HA 0.330 4.678 4.350 -0.004 0.000 0.277 208 E C -1.644 174.927 176.600 -0.049 0.000 1.218 208 E CA -0.288 56.089 56.400 -0.039 0.000 0.925 208 E CB 0.878 30.557 29.700 -0.036 0.000 1.409 208 E HN 0.091 nan 8.360 nan 0.000 0.388 209 A N 1.528 124.308 122.820 -0.065 0.000 2.305 209 A HA 0.824 5.142 4.320 -0.004 0.000 0.322 209 A C -0.424 177.103 177.584 -0.096 0.000 1.187 209 A CA -0.345 51.636 52.037 -0.095 0.000 0.825 209 A CB 1.440 20.361 19.000 -0.132 0.000 1.164 209 A HN 0.337 nan 8.150 nan 0.000 0.498 210 S N 0.012 115.669 115.700 -0.072 0.000 2.607 210 S HA 0.816 5.283 4.470 -0.004 0.000 0.273 210 S C -0.695 173.833 174.600 -0.120 0.000 1.148 210 S CA -0.585 57.594 58.200 -0.035 0.000 0.833 210 S CB 1.879 65.228 63.200 0.248 0.000 1.130 210 S HN 1.155 nan 8.310 nan 0.000 0.470 211 S N 0.244 115.791 115.700 -0.255 0.000 2.533 211 S HA 0.718 5.186 4.470 -0.004 0.000 0.271 211 S C -0.759 173.583 174.600 -0.430 0.000 1.143 211 S CA -0.400 57.640 58.200 -0.266 0.000 0.891 211 S CB 1.176 64.232 63.200 -0.239 0.000 1.105 211 S HN 1.142 nan 8.310 nan 0.000 0.468 212 A N 2.505 124.993 122.820 -0.553 0.000 2.425 212 A HA 0.586 4.904 4.320 -0.004 0.000 0.242 212 A C -0.340 177.178 177.584 -0.111 0.000 1.077 212 A CA -0.212 51.537 52.037 -0.479 0.000 0.781 212 A CB 0.196 19.016 19.000 -0.300 0.000 1.020 212 A HN 0.924 nan 8.150 nan 0.000 0.494 213 V N 3.246 123.123 119.914 -0.061 0.000 2.334 213 V HA 0.227 4.345 4.120 -0.004 0.000 0.281 213 V C 0.091 176.220 176.094 0.058 0.000 1.016 213 V CA -0.508 61.808 62.300 0.027 0.000 0.832 213 V CB 1.073 32.907 31.823 0.018 0.000 0.999 213 V HN 0.637 nan 8.190 nan 0.000 0.439 214 V N 4.829 124.806 119.914 0.104 0.000 2.614 214 V HA 0.707 4.825 4.120 -0.004 0.000 0.291 214 V C 0.924 177.101 176.094 0.138 0.000 1.049 214 V CA 0.740 63.145 62.300 0.175 0.000 1.038 214 V CB 1.207 33.182 31.823 0.254 0.000 0.980 214 V HN 0.994 nan 8.190 nan 0.000 0.481 215 G N 0.000 108.894 108.800 0.157 0.000 5.446 215 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 215 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 215 G CA 0.000 45.166 45.100 0.111 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925