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 2gk0_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KLQTDDTAVY YcAKHWGGYM DATA SEQUENCE DHWGQGTTVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 3.234 123.085 119.914 -0.105 0.000 2.546 2 V HA 0.302 4.419 4.120 -0.004 0.000 0.284 2 V C -0.100 175.900 176.094 -0.157 0.000 1.050 2 V CA 0.201 62.407 62.300 -0.156 0.000 0.981 2 V CB 1.452 33.075 31.823 -0.334 0.000 0.990 2 V HN 0.613 nan 8.190 nan 0.000 0.474 3 Q N 5.157 124.911 119.800 -0.077 0.000 2.421 3 Q HA 0.667 5.004 4.340 -0.004 0.000 0.280 3 Q C -1.785 174.214 176.000 -0.001 0.000 1.085 3 Q CA -0.928 54.856 55.803 -0.032 0.000 0.807 3 Q CB 3.029 31.755 28.738 -0.021 0.000 1.405 3 Q HN 0.465 nan 8.270 nan 0.000 0.419 4 L N 1.528 122.767 121.223 0.026 0.000 2.404 4 L HA 0.492 4.830 4.340 -0.004 0.000 0.272 4 L C -0.836 176.054 176.870 0.033 0.000 0.980 4 L CA -0.180 54.676 54.840 0.027 0.000 0.836 4 L CB 1.966 44.052 42.059 0.045 0.000 1.238 4 L HN 0.449 nan 8.230 nan 0.000 0.408 5 K N 1.949 122.358 120.400 0.015 0.000 2.318 5 K HA 0.726 5.043 4.320 -0.004 0.000 0.249 5 K C -1.201 175.430 176.600 0.052 0.000 0.942 5 K CA -0.685 55.624 56.287 0.036 0.000 0.808 5 K CB 2.088 34.601 32.500 0.023 0.000 1.189 5 K HN 0.378 nan 8.250 nan 0.000 0.428 6 E N 0.407 120.655 120.200 0.080 0.000 2.222 6 E HA 0.423 4.770 4.350 -0.004 0.000 0.267 6 E C -1.300 175.351 176.600 0.085 0.000 0.884 6 E CA -0.804 55.669 56.400 0.121 0.000 0.764 6 E CB 1.970 31.772 29.700 0.169 0.000 1.169 6 E HN 0.530 nan 8.360 nan 0.000 0.413 7 S N 0.723 116.475 115.700 0.087 0.000 2.566 7 S HA 0.960 5.428 4.470 -0.004 0.000 0.298 7 S C 0.018 174.631 174.600 0.021 0.000 1.083 7 S CA -0.556 57.669 58.200 0.041 0.000 0.978 7 S CB 2.055 65.275 63.200 0.033 0.000 1.073 7 S HN 0.670 nan 8.310 nan 0.000 0.491 8 G N 0.151 108.940 108.800 -0.018 0.000 2.548 8 G HA2 0.615 4.572 3.960 -0.004 0.000 0.301 8 G HA3 0.615 4.572 3.960 -0.004 0.000 0.301 8 G C -2.947 171.913 174.900 -0.066 0.000 1.349 8 G CA -0.981 44.087 45.100 -0.054 0.000 0.792 8 G HN 0.542 nan 8.290 nan 0.000 0.481 9 P HA 0.231 nan 4.420 nan 0.000 0.261 9 P C 1.416 178.667 177.300 -0.083 0.000 1.268 9 P CA 1.114 64.170 63.100 -0.074 0.000 0.833 9 P CB 0.822 32.479 31.700 -0.072 0.000 1.231 10 G N 0.772 109.510 108.800 -0.102 0.000 4.300 10 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.222 10 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.222 10 G C -0.041 174.793 174.900 -0.109 0.000 1.344 10 G CA 0.633 45.658 45.100 -0.126 0.000 1.014 10 G HN 0.556 nan 8.290 nan 0.000 0.641 11 L N 0.350 121.528 121.223 -0.074 0.000 2.301 11 L HA 0.871 5.209 4.340 -0.004 0.000 0.264 11 L C -0.080 176.783 176.870 -0.013 0.000 1.016 11 L CA -0.364 54.459 54.840 -0.029 0.000 0.821 11 L CB 2.442 44.515 42.059 0.024 0.000 1.346 11 L HN 1.207 nan 8.230 nan 0.000 0.429 12 V N -0.488 119.432 119.914 0.011 0.000 3.204 12 V HA 0.866 4.984 4.120 -0.004 0.000 0.298 12 V C -0.413 175.696 176.094 0.025 0.000 1.328 12 V CA -0.489 61.812 62.300 0.002 0.000 1.035 12 V CB 0.909 32.710 31.823 -0.036 0.000 1.095 12 V HN 1.115 nan 8.190 nan 0.000 0.442 13 A N 1.899 124.728 122.820 0.015 0.000 2.354 13 A HA 0.818 5.135 4.320 -0.004 0.000 0.269 13 A C -2.486 175.106 177.584 0.014 0.000 1.109 13 A CA -1.588 50.462 52.037 0.021 0.000 0.800 13 A CB -0.133 18.875 19.000 0.013 0.000 1.045 13 A HN 0.782 nan 8.150 nan 0.000 0.489 14 P HA 0.003 nan 4.420 nan 0.000 0.258 14 P C 0.611 177.915 177.300 0.006 0.000 1.172 14 P CA 1.986 65.096 63.100 0.017 0.000 0.762 14 P CB 0.630 32.341 31.700 0.019 0.000 0.764 15 S N 0.700 116.401 115.700 0.002 0.000 2.827 15 S HA -0.204 4.263 4.470 -0.004 0.000 0.269 15 S C 0.337 174.930 174.600 -0.011 0.000 1.323 15 S CA 1.034 59.232 58.200 -0.004 0.000 1.176 15 S CB -2.134 61.065 63.200 -0.002 0.000 1.436 15 S HN 0.514 nan 8.310 nan 0.000 0.673 16 Q N 0.448 120.239 119.800 -0.015 0.000 2.915 16 Q HA 0.796 5.133 4.340 -0.004 0.000 0.186 16 Q C -0.143 175.836 176.000 -0.036 0.000 1.106 16 Q CA -0.330 55.459 55.803 -0.023 0.000 0.700 16 Q CB 0.986 29.712 28.738 -0.020 0.000 4.029 16 Q HN 0.452 nan 8.270 nan 0.000 0.362 17 S N -0.412 115.260 115.700 -0.047 0.000 2.671 17 S HA 0.746 5.213 4.470 -0.004 0.000 0.299 17 S C -1.718 172.831 174.600 -0.086 0.000 1.116 17 S CA -0.630 57.531 58.200 -0.065 0.000 0.912 17 S CB 1.750 64.913 63.200 -0.062 0.000 1.130 17 S HN 0.373 nan 8.310 nan 0.000 0.501 18 L N 1.744 122.896 121.223 -0.118 0.000 2.549 18 L HA 0.689 5.027 4.340 -0.004 0.000 0.259 18 L C -1.353 175.400 176.870 -0.194 0.000 0.934 18 L CA -0.092 54.654 54.840 -0.157 0.000 0.865 18 L CB 1.956 43.894 42.059 -0.202 0.000 1.352 18 L HN 0.745 nan 8.230 nan 0.000 0.410 19 S N 4.501 120.095 115.700 -0.176 0.000 2.502 19 S HA 0.864 5.331 4.470 -0.004 0.000 0.304 19 S C -0.619 173.879 174.600 -0.170 0.000 1.097 19 S CA -0.591 57.504 58.200 -0.175 0.000 1.045 19 S CB 1.433 64.571 63.200 -0.103 0.000 1.019 19 S HN 0.564 nan 8.310 nan 0.000 0.481 20 I N 2.783 123.221 120.570 -0.220 0.000 2.447 20 I HA 0.359 4.526 4.170 -0.004 0.000 0.287 20 I C 0.307 176.492 176.117 0.113 0.000 1.023 20 I CA -0.454 60.786 61.300 -0.100 0.000 1.083 20 I CB 2.463 40.363 38.000 -0.168 0.000 1.245 20 I HN 0.889 nan 8.210 nan 0.000 0.434 21 T N 2.708 117.401 114.554 0.230 0.000 2.909 21 T HA 0.297 4.644 4.350 -0.004 0.000 0.289 21 T C -0.385 174.511 174.700 0.326 0.000 1.005 21 T CA -0.582 61.731 62.100 0.354 0.000 1.084 21 T CB 1.357 70.431 68.868 0.344 0.000 0.975 21 T HN 0.674 nan 8.240 nan 0.000 0.509 22 c N 4.940 123.684 118.600 0.241 0.000 2.294 22 c HA 0.565 5.132 4.570 -0.004 0.000 0.319 22 c C 0.454 174.531 174.090 -0.022 0.000 1.164 22 c CA -0.411 55.955 56.329 0.061 0.000 1.497 22 c CB -1.210 41.196 42.510 -0.173 0.000 2.061 22 c HN 1.026 nan 8.230 nan 0.000 0.438 23 T N 4.853 119.408 114.554 0.003 0.000 2.814 23 T HA 0.424 4.771 4.350 -0.004 0.000 0.297 23 T C -0.029 174.625 174.700 -0.077 0.000 0.956 23 T CA 0.038 62.119 62.100 -0.031 0.000 1.123 23 T CB 0.977 69.846 68.868 0.000 0.000 0.902 23 T HN 0.625 nan 8.240 nan 0.000 0.528 24 V N 3.024 122.850 119.914 -0.147 0.000 2.876 24 V HA 0.833 4.950 4.120 -0.004 0.000 0.312 24 V C -0.498 175.442 176.094 -0.257 0.000 1.085 24 V CA -0.590 61.575 62.300 -0.224 0.000 0.945 24 V CB 2.512 34.088 31.823 -0.411 0.000 1.017 24 V HN 1.120 nan 8.190 nan 0.000 0.428 25 S N 1.754 117.323 115.700 -0.218 0.000 2.550 25 S HA 0.786 5.254 4.470 -0.004 0.000 0.270 25 S C 0.326 174.867 174.600 -0.099 0.000 1.145 25 S CA 0.275 58.374 58.200 -0.169 0.000 0.852 25 S CB 1.768 64.912 63.200 -0.094 0.000 1.119 25 S HN 2.300 nan 8.310 nan 0.000 0.465 26 G N 0.644 109.398 108.800 -0.076 0.000 2.268 26 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.240 26 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.240 26 G C -0.140 174.800 174.900 0.066 0.000 1.010 26 G CA 0.634 45.729 45.100 -0.009 0.000 0.618 26 G HN 1.908 nan 8.290 nan 0.000 0.516 27 F N -0.204 119.661 119.950 -0.142 0.000 2.849 27 F HA 0.913 5.441 4.527 0.001 0.000 0.341 27 F C -0.194 175.580 175.800 -0.044 0.000 1.185 27 F CA -0.855 57.068 58.000 -0.127 0.000 1.007 27 F CB 1.269 40.048 39.000 -0.368 0.000 1.454 27 F HN 0.460 nan 8.300 nan 0.000 0.518 28 S N -0.175 115.591 115.700 0.109 0.000 2.570 28 S HA 0.561 5.029 4.470 -0.004 0.000 0.286 28 S C 0.011 174.749 174.600 0.230 0.000 1.099 28 S CA -0.834 57.356 58.200 -0.018 0.000 0.913 28 S CB 1.444 64.691 63.200 0.078 0.000 1.085 28 S HN 0.791 nan 8.310 nan 0.000 0.480 29 L N 2.396 123.629 121.223 0.016 0.000 2.375 29 L HA 0.052 4.389 4.340 -0.004 0.000 0.215 29 L C 2.748 179.665 176.870 0.079 0.000 1.108 29 L CA 1.232 56.123 54.840 0.085 0.000 0.830 29 L CB -0.793 41.233 42.059 -0.054 0.000 0.959 29 L HN 0.940 nan 8.230 nan 0.000 0.457 30 T N -2.728 111.856 114.554 0.049 0.000 2.708 30 T HA -0.167 4.181 4.350 -0.004 0.000 0.266 30 T C 1.537 176.237 174.700 -0.001 0.000 1.037 30 T CA 1.751 63.864 62.100 0.022 0.000 1.146 30 T CB -0.317 68.556 68.868 0.009 0.000 0.865 30 T HN 0.192 nan 8.240 nan 0.000 0.435 31 N N 0.285 119.000 118.700 0.024 0.000 2.446 31 N HA 0.210 4.948 4.740 -0.004 0.000 0.179 31 N C -0.544 174.698 175.510 -0.446 0.000 1.054 31 N CA 0.514 53.446 53.050 -0.196 0.000 0.905 31 N CB 0.018 38.421 38.487 -0.139 0.000 0.973 31 N HN 0.571 nan 8.380 nan 0.000 0.448 32 Y N -1.698 118.649 120.300 0.079 0.000 2.638 32 Y HA 0.658 5.207 4.550 -0.002 0.000 0.339 32 Y C 0.460 176.343 175.900 -0.029 0.000 1.084 32 Y CA -1.439 56.681 58.100 0.034 0.000 1.068 32 Y CB 1.714 40.188 38.460 0.023 0.000 1.294 32 Y HN -0.227 nan 8.280 nan 0.000 0.480 33 G N 0.390 109.156 108.800 -0.057 0.000 2.495 33 G HA2 0.621 4.578 3.960 -0.004 0.000 0.318 33 G HA3 0.621 4.578 3.960 -0.004 0.000 0.318 33 G C -2.042 172.379 174.900 -0.799 0.000 1.257 33 G CA -0.728 44.085 45.100 -0.478 0.000 0.962 33 G HN 0.426 nan 8.290 nan 0.000 0.483 34 V N 1.889 121.447 119.914 -0.594 0.000 2.656 34 V HA 0.396 4.514 4.120 -0.004 0.000 0.307 34 V C -0.732 175.086 176.094 -0.461 0.000 1.051 34 V CA -0.869 61.149 62.300 -0.469 0.000 0.893 34 V CB 2.083 33.703 31.823 -0.338 0.000 0.999 34 V HN 0.758 nan 8.190 nan 0.000 0.426 35 D N 2.148 122.351 120.400 -0.327 0.000 2.340 35 D HA 0.310 4.947 4.640 -0.004 0.000 0.251 35 D C -1.217 174.858 176.300 -0.375 0.000 1.080 35 D CA -0.135 53.743 54.000 -0.203 0.000 0.971 35 D CB 1.883 42.724 40.800 0.067 0.000 1.137 35 D HN 0.484 nan 8.370 nan 0.000 0.475 36 W N 1.168 122.316 121.300 -0.253 0.000 2.336 36 W HA 0.349 5.002 4.660 -0.011 0.000 0.315 36 W C -0.613 175.804 176.519 -0.171 0.000 1.016 36 W CA -0.535 56.701 57.345 -0.182 0.000 1.318 36 W CB 1.146 30.498 29.460 -0.180 0.000 1.247 36 W HN -0.048 nan 8.180 nan 0.000 0.414 37 V N 4.466 124.499 119.914 0.198 0.000 2.732 37 V HA 0.669 4.786 4.120 -0.004 0.000 0.310 37 V C 0.117 176.372 176.094 0.267 0.000 1.053 37 V CA -1.087 61.364 62.300 0.253 0.000 0.957 37 V CB 1.691 33.724 31.823 0.350 0.000 1.018 37 V HN 0.550 nan 8.190 nan 0.000 0.452 38 R N 2.614 123.190 120.500 0.127 0.000 2.799 38 R HA 0.658 4.995 4.340 -0.004 0.000 0.270 38 R C -1.494 174.798 176.300 -0.013 0.000 1.010 38 R CA -0.851 55.160 56.100 -0.149 0.000 0.916 38 R CB 2.086 32.013 30.300 -0.623 0.000 1.228 38 R HN 0.659 nan 8.270 nan 0.000 0.469 39 Q N 2.523 122.273 119.800 -0.083 0.000 2.786 39 Q HA 0.345 4.683 4.340 -0.004 0.000 0.240 39 Q C -2.451 173.543 176.000 -0.011 0.000 0.928 39 Q CA -2.147 53.671 55.803 0.025 0.000 0.721 39 Q CB 2.054 30.874 28.738 0.136 0.000 1.318 39 Q HN 0.467 nan 8.270 nan 0.000 0.474 40 P HA 0.035 nan 4.420 nan 0.000 0.267 40 P C -2.589 174.734 177.300 0.038 0.000 1.201 40 P CA -0.933 62.181 63.100 0.023 0.000 0.775 40 P CB -0.282 31.440 31.700 0.036 0.000 0.854 41 P HA 0.064 nan 4.420 nan 0.000 0.266 41 P C 1.038 178.371 177.300 0.055 0.000 1.215 41 P CA 1.180 64.314 63.100 0.057 0.000 0.763 41 P CB -0.211 31.534 31.700 0.075 0.000 0.806 42 G N 2.033 110.863 108.800 0.050 0.000 2.168 42 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.263 42 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.263 42 G C 0.236 175.160 174.900 0.040 0.000 0.977 42 G CA 0.411 45.538 45.100 0.045 0.000 0.659 42 G HN 0.510 nan 8.290 nan 0.000 0.533 43 K N -0.683 119.742 120.400 0.041 0.000 2.380 43 K HA 0.704 5.022 4.320 -0.004 0.000 0.243 43 K C 0.907 177.531 176.600 0.041 0.000 1.071 43 K CA -0.183 56.128 56.287 0.040 0.000 0.942 43 K CB 1.065 33.591 32.500 0.043 0.000 1.324 43 K HN 0.303 nan 8.250 nan 0.000 0.517 44 G N 0.016 108.843 108.800 0.045 0.000 2.491 44 G HA2 0.431 4.389 3.960 -0.004 0.000 0.327 44 G HA3 0.431 4.389 3.960 -0.004 0.000 0.327 44 G C -0.615 174.328 174.900 0.070 0.000 1.189 44 G CA -0.876 44.253 45.100 0.048 0.000 0.956 44 G HN 0.350 nan 8.290 nan 0.000 0.491 45 L N 0.474 121.748 121.223 0.084 0.000 2.559 45 L HA 0.111 4.449 4.340 -0.004 0.000 0.282 45 L C 0.192 177.151 176.870 0.149 0.000 1.232 45 L CA 0.802 55.723 54.840 0.136 0.000 0.885 45 L CB 0.213 42.372 42.059 0.167 0.000 1.131 45 L HN 0.490 nan 8.230 nan 0.000 0.498 46 E N 2.956 123.256 120.200 0.167 0.000 2.255 46 E HA 0.087 4.435 4.350 -0.004 0.000 0.256 46 E C -1.271 175.467 176.600 0.231 0.000 0.887 46 E CA -0.686 55.816 56.400 0.169 0.000 0.782 46 E CB 1.584 31.343 29.700 0.098 0.000 1.214 46 E HN 0.414 nan 8.360 nan 0.000 0.417 47 W N 4.260 125.613 121.300 0.088 0.000 2.322 47 W HA 0.024 4.682 4.660 -0.003 0.000 0.328 47 W C 0.237 176.819 176.519 0.106 0.000 1.395 47 W CA 0.301 57.700 57.345 0.090 0.000 1.267 47 W CB 0.640 30.141 29.460 0.068 0.000 1.259 47 W HN 0.344 nan 8.180 nan 0.000 0.560 48 V N 5.267 124.952 119.914 -0.382 0.000 2.627 48 V HA 0.486 4.604 4.120 -0.004 0.000 0.239 48 V C 1.075 176.711 176.094 -0.763 0.000 1.077 48 V CA 1.249 63.343 62.300 -0.343 0.000 1.103 48 V CB -0.297 31.477 31.823 -0.082 0.000 0.802 48 V HN 0.745 nan 8.190 nan 0.000 0.482 49 G N -1.257 106.870 108.800 -1.122 0.000 2.495 49 G HA2 0.514 4.471 3.960 -0.004 0.000 0.294 49 G HA3 0.514 4.471 3.960 -0.004 0.000 0.294 49 G C -2.246 172.239 174.900 -0.693 0.000 1.397 49 G CA 0.237 44.670 45.100 -1.112 0.000 0.790 49 G HN 0.188 nan 8.290 nan 0.000 0.486 50 V N -0.281 119.376 119.914 -0.428 0.000 2.971 50 V HA 0.840 4.957 4.120 -0.004 0.000 0.309 50 V C -1.492 174.391 176.094 -0.352 0.000 1.130 50 V CA -0.902 61.241 62.300 -0.262 0.000 0.964 50 V CB 1.851 33.594 31.823 -0.132 0.000 1.029 50 V HN 1.128 nan 8.190 nan 0.000 0.427 51 I N 5.803 126.150 120.570 -0.373 0.000 2.493 51 I HA 0.519 4.687 4.170 -0.004 0.000 0.279 51 I C -0.656 175.285 176.117 -0.293 0.000 1.045 51 I CA -0.259 60.893 61.300 -0.247 0.000 1.106 51 I CB 0.803 38.733 38.000 -0.116 0.000 1.216 51 I HN 0.785 nan 8.210 nan 0.000 0.459 52 W N 4.523 125.793 121.300 -0.050 0.000 2.124 52 W HA 0.074 4.733 4.660 -0.002 0.000 0.356 52 W C 1.588 178.070 176.519 -0.062 0.000 1.302 52 W CA -0.020 57.295 57.345 -0.050 0.000 1.293 52 W CB 0.164 29.635 29.460 0.018 0.000 1.199 52 W HN 0.584 nan 8.180 nan 0.000 0.606 53 S N 0.448 116.255 115.700 0.178 0.000 2.723 53 S HA 0.084 4.551 4.470 -0.004 0.000 0.231 53 S C 0.926 175.568 174.600 0.070 0.000 0.967 53 S CA 0.328 58.573 58.200 0.076 0.000 0.958 53 S CB -0.456 62.757 63.200 0.022 0.000 0.778 53 S HN 0.717 nan 8.310 nan 0.000 0.537 54 G N -0.142 108.724 108.800 0.111 0.000 4.432 54 G HA2 0.511 4.469 3.960 -0.004 0.000 0.294 54 G HA3 0.511 4.469 3.960 -0.004 0.000 0.294 54 G C 0.835 175.788 174.900 0.088 0.000 1.141 54 G CA -0.090 45.056 45.100 0.077 0.000 0.895 54 G HN 0.724 nan 8.290 nan 0.000 0.548 55 G N 0.234 109.088 108.800 0.089 0.000 2.257 55 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.267 55 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.267 55 G C 0.883 175.856 174.900 0.122 0.000 0.984 55 G CA 0.873 46.025 45.100 0.086 0.000 0.626 55 G HN 1.622 nan 8.290 nan 0.000 0.540 56 S N 0.716 116.519 115.700 0.171 0.000 2.548 56 S HA 0.617 5.084 4.470 -0.004 0.000 0.277 56 S C 0.339 175.115 174.600 0.293 0.000 1.315 56 S CA 1.014 59.352 58.200 0.230 0.000 1.050 56 S CB 1.098 64.436 63.200 0.229 0.000 0.918 56 S HN 1.536 nan 8.310 nan 0.000 0.497 57 T N 2.196 116.896 114.554 0.243 0.000 2.848 57 T HA 0.583 4.930 4.350 -0.004 0.000 0.285 57 T C -1.009 173.782 174.700 0.153 0.000 0.995 57 T CA -1.008 61.147 62.100 0.091 0.000 0.970 57 T CB 1.024 69.849 68.868 -0.073 0.000 0.976 57 T HN 0.566 nan 8.240 nan 0.000 0.441 58 N N 1.444 120.204 118.700 0.101 0.000 2.361 58 N HA 0.667 5.405 4.740 -0.004 0.000 0.302 58 N C -1.506 174.018 175.510 0.023 0.000 1.074 58 N CA -0.561 52.650 53.050 0.267 0.000 0.850 58 N CB 1.153 39.941 38.487 0.501 0.000 1.228 58 N HN 0.639 nan 8.380 nan 0.000 0.491 59 Y N -0.560 119.886 120.300 0.244 0.000 2.630 59 Y HA 0.385 4.932 4.550 -0.005 0.000 0.337 59 Y C 0.650 176.669 175.900 0.199 0.000 1.051 59 Y CA -1.018 57.120 58.100 0.063 0.000 1.121 59 Y CB 1.035 39.518 38.460 0.039 0.000 1.299 59 Y HN 0.425 nan 8.280 nan 0.000 0.498 60 N N 0.564 119.366 118.700 0.169 0.000 2.475 60 N HA -0.015 4.723 4.740 -0.004 0.000 0.267 60 N C 0.249 175.909 175.510 0.250 0.000 1.169 60 N CA 0.405 53.627 53.050 0.285 0.000 0.947 60 N CB 1.232 39.795 38.487 0.128 0.000 1.061 60 N HN 0.756 nan 8.380 nan 0.000 0.466 61 S N 3.838 119.692 115.700 0.256 0.000 2.353 61 S HA -0.177 4.290 4.470 -0.004 0.000 0.222 61 S C 1.858 176.531 174.600 0.121 0.000 1.035 61 S CA 1.470 59.774 58.200 0.173 0.000 1.025 61 S CB -0.420 62.872 63.200 0.153 0.000 0.902 61 S HN 0.807 nan 8.310 nan 0.000 0.440 62 A N 0.421 123.313 122.820 0.119 0.000 2.225 62 A HA 0.121 4.439 4.320 -0.004 0.000 0.215 62 A C 1.214 178.839 177.584 0.067 0.000 1.164 62 A CA 1.012 53.100 52.037 0.086 0.000 0.710 62 A CB -0.527 18.527 19.000 0.090 0.000 0.780 62 A HN 0.533 nan 8.150 nan 0.000 0.473 63 L N -4.115 117.148 121.223 0.068 0.000 3.759 63 L HA 0.253 4.590 4.340 -0.004 0.000 0.355 63 L C 1.333 178.209 176.870 0.011 0.000 1.271 63 L CA 0.150 55.012 54.840 0.036 0.000 1.142 63 L CB -1.213 40.869 42.059 0.039 0.000 1.474 63 L HN 0.294 nan 8.230 nan 0.000 0.624 64 M N -0.458 119.153 119.600 0.018 0.000 2.267 64 M HA -0.077 4.400 4.480 -0.004 0.000 0.263 64 M C 1.891 178.066 176.300 -0.208 0.000 1.063 64 M CA 2.092 57.340 55.300 -0.087 0.000 1.090 64 M CB -0.832 31.744 32.600 -0.041 0.000 1.392 64 M HN 0.404 nan 8.290 nan 0.000 0.422 65 S N 0.731 116.365 115.700 -0.109 0.000 2.607 65 S HA 0.082 4.549 4.470 -0.004 0.000 0.224 65 S C 1.506 176.053 174.600 -0.088 0.000 0.969 65 S CA -0.089 58.049 58.200 -0.102 0.000 0.927 65 S CB -0.331 62.836 63.200 -0.055 0.000 0.772 65 S HN 0.714 nan 8.310 nan 0.000 0.533 66 R N 0.093 120.543 120.500 -0.082 0.000 2.531 66 R HA 0.445 4.783 4.340 -0.004 0.000 0.316 66 R C 0.064 176.320 176.300 -0.073 0.000 0.955 66 R CA -0.197 55.864 56.100 -0.065 0.000 1.120 66 R CB 0.108 30.387 30.300 -0.035 0.000 1.361 66 R HN 0.344 nan 8.270 nan 0.000 0.534 67 L N 1.160 122.328 121.223 -0.091 0.000 2.397 67 L HA 0.560 4.897 4.340 -0.004 0.000 0.266 67 L C 0.129 176.963 176.870 -0.059 0.000 1.040 67 L CA -0.983 53.841 54.840 -0.027 0.000 0.800 67 L CB 1.400 43.559 42.059 0.166 0.000 1.324 67 L HN 0.105 nan 8.230 nan 0.000 0.469 68 S N -0.096 115.737 115.700 0.220 0.000 2.810 68 S HA 0.234 4.702 4.470 -0.004 0.000 0.155 68 S C -1.079 173.670 174.600 0.249 0.000 0.649 68 S CA -0.733 57.620 58.200 0.256 0.000 0.817 68 S CB -1.082 62.144 63.200 0.044 0.000 1.488 68 S HN 0.423 nan 8.310 nan 0.000 0.504 69 I N 3.410 124.164 120.570 0.307 0.000 2.379 69 I HA 0.436 4.604 4.170 -0.004 0.000 0.290 69 I C 0.817 177.025 176.117 0.151 0.000 1.063 69 I CA 0.250 61.626 61.300 0.127 0.000 1.351 69 I CB 1.088 39.120 38.000 0.054 0.000 1.410 69 I HN 0.661 nan 8.210 nan 0.000 0.505 70 S N 6.408 122.207 115.700 0.165 0.000 2.767 70 S HA 0.774 5.241 4.470 -0.004 0.000 0.300 70 S C -0.406 174.156 174.600 -0.063 0.000 1.123 70 S CA -0.943 57.355 58.200 0.162 0.000 0.992 70 S CB 2.198 65.618 63.200 0.368 0.000 1.138 70 S HN 0.670 nan 8.310 nan 0.000 0.550 71 K N 0.028 120.324 120.400 -0.173 0.000 2.642 71 K HA 0.309 4.627 4.320 -0.004 0.000 0.290 71 K C -2.650 173.772 176.600 -0.296 0.000 1.006 71 K CA -0.467 55.533 56.287 -0.478 0.000 0.869 71 K CB 1.928 34.292 32.500 -0.227 0.000 1.499 71 K HN 0.592 nan 8.250 nan 0.000 0.403 72 D N 1.909 122.111 120.400 -0.331 0.000 2.405 72 D HA 0.245 4.882 4.640 -0.004 0.000 0.264 72 D C 0.185 176.446 176.300 -0.066 0.000 1.240 72 D CA -0.322 53.657 54.000 -0.034 0.000 0.893 72 D CB 0.729 41.654 40.800 0.210 0.000 1.198 72 D HN 0.561 nan 8.370 nan 0.000 0.514 73 N N 0.428 119.095 118.700 -0.055 0.000 2.089 73 N HA -0.196 4.541 4.740 -0.004 0.000 0.198 73 N C 1.486 176.966 175.510 -0.049 0.000 1.017 73 N CA 1.319 54.336 53.050 -0.055 0.000 0.880 73 N CB 0.063 38.536 38.487 -0.024 0.000 1.042 73 N HN 0.246 nan 8.380 nan 0.000 0.446 74 S N 0.083 115.772 115.700 -0.017 0.000 2.383 74 S HA -0.037 4.430 4.470 -0.004 0.000 0.227 74 S C 1.683 176.272 174.600 -0.020 0.000 1.026 74 S CA 1.073 59.265 58.200 -0.013 0.000 0.981 74 S CB 0.018 63.222 63.200 0.007 0.000 0.818 74 S HN 0.306 nan 8.310 nan 0.000 0.472 75 K N 1.100 121.497 120.400 -0.005 0.000 2.404 75 K HA 0.237 4.554 4.320 -0.004 0.000 0.194 75 K C 0.409 176.981 176.600 -0.046 0.000 1.023 75 K CA 0.086 56.377 56.287 0.007 0.000 1.094 75 K CB 0.197 32.749 32.500 0.088 0.000 0.841 75 K HN 0.142 nan 8.250 nan 0.000 0.523 76 S N 0.814 116.452 115.700 -0.103 0.000 3.521 76 S HA -0.245 4.223 4.470 -0.004 0.000 0.362 76 S C -0.154 174.330 174.600 -0.193 0.000 1.044 76 S CA 0.722 58.809 58.200 -0.189 0.000 1.091 76 S CB -1.381 61.682 63.200 -0.228 0.000 0.908 76 S HN 0.475 nan 8.310 nan 0.000 0.473 77 Q N -0.497 119.186 119.800 -0.195 0.000 2.306 77 Q HA 0.630 4.968 4.340 -0.004 0.000 0.265 77 Q C -0.631 175.047 176.000 -0.537 0.000 1.022 77 Q CA -0.701 54.958 55.803 -0.240 0.000 0.853 77 Q CB 1.814 30.556 28.738 0.007 0.000 1.327 77 Q HN 0.224 nan 8.270 nan 0.000 0.449 78 V N 4.507 124.203 119.914 -0.364 0.000 2.276 78 V HA 0.297 4.415 4.120 -0.004 0.000 0.268 78 V C -0.878 175.247 176.094 0.051 0.000 1.032 78 V CA -0.540 61.594 62.300 -0.278 0.000 0.810 78 V CB -0.517 31.221 31.823 -0.142 0.000 1.060 78 V HN 0.555 nan 8.190 nan 0.000 0.446 79 F N 3.453 123.526 119.950 0.205 0.000 2.440 79 F HA 0.667 5.185 4.527 -0.014 0.000 0.323 79 F C 0.075 175.923 175.800 0.080 0.000 1.192 79 F CA -1.517 56.565 58.000 0.136 0.000 1.252 79 F CB 0.481 39.508 39.000 0.046 0.000 1.214 79 F HN 0.292 nan 8.300 nan 0.000 0.578 80 L N 1.883 123.138 121.223 0.052 0.000 2.673 80 L HA 0.310 4.648 4.340 -0.004 0.000 0.255 80 L C -0.974 175.749 176.870 -0.246 0.000 1.015 80 L CA -0.685 53.994 54.840 -0.268 0.000 0.930 80 L CB 0.414 41.858 42.059 -1.024 0.000 1.185 80 L HN 0.421 nan 8.230 nan 0.000 0.457 81 K N 3.297 123.629 120.400 -0.114 0.000 2.234 81 K HA 0.577 4.895 4.320 -0.004 0.000 0.251 81 K C -0.633 175.874 176.600 -0.155 0.000 1.011 81 K CA -0.152 56.065 56.287 -0.118 0.000 0.889 81 K CB 0.941 33.401 32.500 -0.065 0.000 1.011 81 K HN 0.570 nan 8.250 nan 0.000 0.505 82 L N 0.185 121.394 121.223 -0.023 0.000 2.671 82 L HA 0.306 4.643 4.340 -0.004 0.000 0.259 82 L C -0.888 175.983 176.870 0.001 0.000 1.021 82 L CA -0.839 53.991 54.840 -0.017 0.000 0.871 82 L CB 2.419 44.463 42.059 -0.025 0.000 1.472 82 L HN 0.495 nan 8.230 nan 0.000 0.410 83 Q N -1.241 118.567 119.800 0.015 0.000 2.565 83 Q HA 0.322 4.660 4.340 -0.004 0.000 0.294 83 Q C -0.067 175.957 176.000 0.039 0.000 1.005 83 Q CA -0.492 55.326 55.803 0.025 0.000 0.771 83 Q CB 2.304 31.057 28.738 0.025 0.000 1.486 83 Q HN 0.549 nan 8.270 nan 0.000 0.422 84 T N -0.527 114.053 114.554 0.043 0.000 3.055 84 T HA -0.056 4.291 4.350 -0.004 0.000 0.265 84 T C 0.049 174.787 174.700 0.063 0.000 1.111 84 T CA 1.757 63.890 62.100 0.055 0.000 1.118 84 T CB -0.087 68.810 68.868 0.049 0.000 0.909 84 T HN 0.619 nan 8.240 nan 0.000 0.501 85 D N -0.554 119.881 120.400 0.058 0.000 2.363 85 D HA 0.092 4.729 4.640 -0.004 0.000 0.214 85 D C 0.983 177.328 176.300 0.075 0.000 1.093 85 D CA -0.092 53.946 54.000 0.063 0.000 0.837 85 D CB 0.057 40.889 40.800 0.054 0.000 0.948 85 D HN 0.189 nan 8.370 nan 0.000 0.507 86 D N 0.603 121.054 120.400 0.084 0.000 2.349 86 D HA -0.028 4.609 4.640 -0.004 0.000 0.224 86 D C 0.059 176.465 176.300 0.178 0.000 1.029 86 D CA 0.482 54.554 54.000 0.120 0.000 0.879 86 D CB -0.025 40.826 40.800 0.086 0.000 0.906 86 D HN 0.145 nan 8.370 nan 0.000 0.528 87 T N 1.484 116.117 114.554 0.132 0.000 2.765 87 T HA 0.419 4.766 4.350 -0.004 0.000 0.284 87 T C 0.285 175.067 174.700 0.136 0.000 0.946 87 T CA -0.088 62.095 62.100 0.139 0.000 1.185 87 T CB 0.822 69.753 68.868 0.105 0.000 0.887 87 T HN 0.103 nan 8.240 nan 0.000 0.532 88 A N 3.168 126.115 122.820 0.212 0.000 2.536 88 A HA 0.698 5.016 4.320 -0.004 0.000 0.293 88 A C -0.990 176.604 177.584 0.017 0.000 1.119 88 A CA -0.872 51.170 52.037 0.009 0.000 0.654 88 A CB 0.930 19.772 19.000 -0.263 0.000 1.291 88 A HN 0.543 nan 8.150 nan 0.000 0.439 89 V N 0.495 120.290 119.914 -0.198 0.000 2.465 89 V HA 0.433 4.551 4.120 -0.004 0.000 0.279 89 V C -1.272 174.523 176.094 -0.499 0.000 1.045 89 V CA -0.045 62.090 62.300 -0.276 0.000 0.938 89 V CB 0.544 32.126 31.823 -0.401 0.000 0.986 89 V HN 0.637 nan 8.190 nan 0.000 0.467 90 Y N 4.294 124.422 120.300 -0.286 0.000 2.575 90 Y HA 0.527 5.074 4.550 -0.006 0.000 0.326 90 Y C -0.217 175.723 175.900 0.067 0.000 0.979 90 Y CA -0.925 57.159 58.100 -0.027 0.000 1.286 90 Y CB 0.498 38.995 38.460 0.061 0.000 1.093 90 Y HN 0.537 nan 8.280 nan 0.000 0.501 91 Y N 1.212 121.723 120.300 0.352 0.000 2.304 91 Y HA 0.359 4.905 4.550 -0.006 0.000 0.327 91 Y C 0.685 176.604 175.900 0.031 0.000 1.209 91 Y CA -1.425 56.827 58.100 0.253 0.000 1.299 91 Y CB 0.721 39.414 38.460 0.389 0.000 1.249 91 Y HN 0.602 nan 8.280 nan 0.000 0.519 92 c N 1.301 119.878 118.600 -0.038 0.000 2.291 92 c HA 0.946 5.514 4.570 -0.004 0.000 0.322 92 c C 0.128 174.028 174.090 -0.317 0.000 1.205 92 c CA -1.038 54.985 56.329 -0.509 0.000 1.495 92 c CB -1.005 41.029 42.510 -0.794 0.000 2.127 92 c HN 0.964 nan 8.230 nan 0.000 0.452 93 A N 3.885 126.434 122.820 -0.452 0.000 2.295 93 A HA 0.823 5.140 4.320 -0.004 0.000 0.318 93 A C -0.158 177.202 177.584 -0.372 0.000 1.134 93 A CA -0.613 51.089 52.037 -0.558 0.000 0.827 93 A CB 0.800 19.063 19.000 -1.229 0.000 1.136 93 A HN 1.034 nan 8.150 nan 0.000 0.493 94 K N 0.926 121.159 120.400 -0.279 0.000 2.156 94 K HA 0.423 4.741 4.320 -0.004 0.000 0.254 94 K C -0.791 175.784 176.600 -0.043 0.000 0.950 94 K CA -0.425 55.735 56.287 -0.212 0.000 0.849 94 K CB 0.729 33.010 32.500 -0.364 0.000 1.100 94 K HN 0.833 nan 8.250 nan 0.000 0.434 95 H N 2.203 121.182 119.070 -0.153 0.000 2.767 95 H HA -0.003 4.551 4.556 -0.004 0.000 0.316 95 H C -0.701 174.690 175.328 0.106 0.000 1.059 95 H CA -0.265 55.769 56.048 -0.023 0.000 1.461 95 H CB 0.758 30.520 29.762 0.001 0.000 1.475 95 H HN 0.781 nan 8.280 nan 0.000 0.531 96 W N 3.668 124.977 121.300 0.015 0.000 2.940 96 W HA 0.253 4.909 4.660 -0.006 0.000 0.297 96 W C 0.585 177.127 176.519 0.038 0.000 1.149 96 W CA 0.111 57.469 57.345 0.021 0.000 1.564 96 W CB 0.573 30.018 29.460 -0.024 0.000 1.010 96 W HN 0.540 nan 8.180 nan 0.000 0.578 97 G N 0.756 109.486 108.800 -0.117 0.000 2.562 97 G HA2 0.354 4.312 3.960 -0.004 0.000 0.275 97 G HA3 0.354 4.312 3.960 -0.004 0.000 0.275 97 G C 1.008 175.790 174.900 -0.196 0.000 1.196 97 G CA -0.164 44.768 45.100 -0.280 0.000 0.908 97 G HN 0.278 nan 8.290 nan 0.000 0.524 98 G N -0.108 108.589 108.800 -0.171 0.000 2.940 98 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.215 98 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.215 98 G C 0.619 175.587 174.900 0.113 0.000 1.322 98 G CA 1.157 46.251 45.100 -0.010 0.000 0.781 98 G HN 0.501 nan 8.290 nan 0.000 0.728 99 Y N 0.361 120.626 120.300 -0.058 0.000 2.736 99 Y HA 0.531 5.080 4.550 -0.003 0.000 0.293 99 Y C 0.620 176.540 175.900 0.034 0.000 1.062 99 Y CA -0.300 57.782 58.100 -0.031 0.000 1.247 99 Y CB 0.369 38.791 38.460 -0.062 0.000 1.200 99 Y HN 0.048 nan 8.280 nan 0.000 0.552 100 M N 0.384 119.961 119.600 -0.039 0.000 2.158 100 M HA 0.157 4.634 4.480 -0.004 0.000 0.326 100 M C 0.676 176.907 176.300 -0.114 0.000 1.014 100 M CA -0.286 54.905 55.300 -0.180 0.000 0.961 100 M CB 0.867 33.161 32.600 -0.509 0.000 1.327 100 M HN 0.151 nan 8.290 nan 0.000 0.393 101 D N 1.977 122.350 120.400 -0.045 0.000 2.380 101 D HA -0.204 4.433 4.640 -0.004 0.000 0.198 101 D C 0.024 176.244 176.300 -0.132 0.000 1.027 101 D CA 1.802 55.759 54.000 -0.070 0.000 0.880 101 D CB 0.316 41.155 40.800 0.064 0.000 1.064 101 D HN 0.492 nan 8.370 nan 0.000 0.465 102 H N -1.098 117.927 119.070 -0.075 0.000 2.505 102 H HA 0.193 4.748 4.556 -0.002 0.000 0.338 102 H C -0.726 174.614 175.328 0.020 0.000 1.057 102 H CA -0.613 55.436 56.048 0.001 0.000 1.202 102 H CB 0.559 30.283 29.762 -0.064 0.000 1.466 102 H HN 0.124 nan 8.280 nan 0.000 0.499 103 W N 1.513 122.818 121.300 0.008 0.000 2.551 103 W HA 0.452 5.106 4.660 -0.009 0.000 0.330 103 W C 0.923 177.460 176.519 0.030 0.000 1.063 103 W CA -0.675 56.659 57.345 -0.019 0.000 1.222 103 W CB 0.842 30.230 29.460 -0.121 0.000 1.349 103 W HN 0.656 nan 8.180 nan 0.000 0.536 104 G N 1.352 110.325 108.800 0.288 0.000 2.647 104 G HA2 0.049 4.007 3.960 -0.004 0.000 0.271 104 G HA3 0.049 4.007 3.960 -0.004 0.000 0.271 104 G C 0.841 175.924 174.900 0.305 0.000 1.300 104 G CA -0.082 45.162 45.100 0.240 0.000 0.997 104 G HN 0.601 nan 8.290 nan 0.000 0.533 105 Q N -0.627 119.316 119.800 0.239 0.000 2.123 105 Q HA 0.282 4.620 4.340 -0.004 0.000 0.196 105 Q C 0.841 177.065 176.000 0.374 0.000 0.958 105 Q CA 1.377 57.320 55.803 0.234 0.000 0.841 105 Q CB 0.020 28.834 28.738 0.127 0.000 0.915 105 Q HN 1.767 nan 8.270 nan 0.000 0.455 106 G N 0.902 109.851 108.800 0.249 0.000 3.101 106 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.672 106 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.672 106 G C -1.060 173.818 174.900 -0.036 0.000 1.331 106 G CA -0.172 44.923 45.100 -0.008 0.000 0.925 106 G HN 0.239 nan 8.290 nan 0.000 0.596 107 T N 1.195 115.740 114.554 -0.015 0.000 2.799 107 T HA 0.703 5.050 4.350 -0.004 0.000 0.286 107 T C 0.704 175.412 174.700 0.015 0.000 0.973 107 T CA 0.424 62.532 62.100 0.013 0.000 1.035 107 T CB 0.598 69.500 68.868 0.057 0.000 0.932 107 T HN 0.819 nan 8.240 nan 0.000 0.469 108 T N 4.525 119.069 114.554 -0.017 0.000 2.837 108 T HA 0.562 4.909 4.350 -0.004 0.000 0.285 108 T C -0.460 174.237 174.700 -0.006 0.000 0.984 108 T CA -0.612 61.486 62.100 -0.003 0.000 1.049 108 T CB 1.158 69.996 68.868 -0.050 0.000 0.947 108 T HN 0.503 nan 8.240 nan 0.000 0.472 109 V N 3.113 123.061 119.914 0.055 0.000 2.444 109 V HA 0.484 4.601 4.120 -0.004 0.000 0.294 109 V C 0.135 176.244 176.094 0.025 0.000 1.022 109 V CA -0.755 61.541 62.300 -0.007 0.000 0.850 109 V CB 1.851 33.612 31.823 -0.103 0.000 0.992 109 V HN 0.945 nan 8.190 nan 0.000 0.426 110 T N 4.314 118.859 114.554 -0.016 0.000 2.779 110 T HA 0.554 4.901 4.350 -0.004 0.000 0.280 110 T C -0.425 174.305 174.700 0.050 0.000 0.987 110 T CA -0.278 61.832 62.100 0.018 0.000 0.966 110 T CB 1.507 70.343 68.868 -0.053 0.000 0.933 110 T HN 0.381 nan 8.240 nan 0.000 0.442 111 V N 4.159 124.123 119.914 0.083 0.000 2.334 111 V HA 0.772 4.889 4.120 -0.004 0.000 0.281 111 V C 0.061 176.224 176.094 0.115 0.000 1.016 111 V CA -0.416 61.931 62.300 0.079 0.000 0.832 111 V CB 0.821 32.677 31.823 0.055 0.000 0.999 111 V HN 0.984 nan 8.190 nan 0.000 0.439 112 S N 3.000 118.781 115.700 0.136 0.000 2.636 112 S HA 0.404 4.871 4.470 -0.004 0.000 0.268 112 S C 0.872 175.533 174.600 0.101 0.000 1.159 112 S CA 0.156 58.435 58.200 0.132 0.000 0.815 112 S CB 1.576 64.903 63.200 0.212 0.000 1.130 112 S HN 0.599 nan 8.310 nan 0.000 0.471 113 S N 1.965 117.693 115.700 0.047 0.000 2.338 113 S HA 0.283 4.750 4.470 -0.004 0.000 0.218 113 S C 1.475 176.081 174.600 0.012 0.000 1.032 113 S CA 0.596 58.806 58.200 0.016 0.000 0.999 113 S CB -1.590 61.599 63.200 -0.017 0.000 0.905 113 S HN 1.605 nan 8.310 nan 0.000 0.439 114 A N 2.969 125.749 122.820 -0.066 0.000 2.644 114 A HA 0.194 4.511 4.320 -0.004 0.000 0.230 114 A C 0.525 178.128 177.584 0.031 0.000 1.080 114 A CA 0.358 52.288 52.037 -0.178 0.000 0.773 114 A CB 0.025 18.639 19.000 -0.644 0.000 1.007 114 A HN 0.390 nan 8.150 nan 0.000 0.512 115 K N 0.472 120.896 120.400 0.041 0.000 2.258 115 K HA 0.384 4.701 4.320 -0.004 0.000 0.236 115 K C -0.173 176.628 176.600 0.335 0.000 1.008 115 K CA -0.638 55.755 56.287 0.176 0.000 0.869 115 K CB 0.780 33.334 32.500 0.090 0.000 1.171 115 K HN 0.605 nan 8.250 nan 0.000 0.447 116 T N 2.904 117.635 114.554 0.295 0.000 2.695 116 T HA 0.027 4.374 4.350 -0.004 0.000 0.264 116 T C -0.320 174.534 174.700 0.257 0.000 0.993 116 T CA 0.562 62.841 62.100 0.299 0.000 1.248 116 T CB -0.673 68.304 68.868 0.181 0.000 0.946 116 T HN 0.368 nan 8.240 nan 0.000 0.526 117 T N 6.411 121.154 114.554 0.316 0.000 2.744 117 T HA 0.410 4.757 4.350 -0.004 0.000 0.291 117 T C -2.339 172.476 174.700 0.191 0.000 0.957 117 T CA -1.841 60.381 62.100 0.204 0.000 1.002 117 T CB 1.231 70.193 68.868 0.156 0.000 0.919 117 T HN 0.252 nan 8.240 nan 0.000 0.468 118 P HA 0.289 nan 4.420 nan 0.000 0.272 118 P C -2.594 174.697 177.300 -0.015 0.000 1.240 118 P CA -1.688 61.443 63.100 0.052 0.000 0.791 118 P CB -0.195 31.535 31.700 0.050 0.000 0.978 119 P HA 0.200 nan 4.420 nan 0.000 0.278 119 P C -0.691 176.533 177.300 -0.127 0.000 1.266 119 P CA -0.379 62.650 63.100 -0.119 0.000 0.807 119 P CB 0.693 32.205 31.700 -0.314 0.000 1.094 120 S N -0.014 115.583 115.700 -0.172 0.000 2.774 120 S HA 0.323 4.790 4.470 -0.004 0.000 0.297 120 S C -0.340 173.932 174.600 -0.546 0.000 1.143 120 S CA -0.561 57.430 58.200 -0.349 0.000 1.090 120 S CB 0.413 63.394 63.200 -0.365 0.000 1.019 120 S HN 0.169 nan 8.310 nan 0.000 0.482 121 V N 4.200 123.848 119.914 -0.442 0.000 2.583 121 V HA 0.462 4.579 4.120 -0.004 0.000 0.287 121 V C -1.037 174.792 176.094 -0.443 0.000 1.051 121 V CA -0.319 61.772 62.300 -0.348 0.000 1.010 121 V CB -0.172 31.544 31.823 -0.179 0.000 0.988 121 V HN 0.727 nan 8.190 nan 0.000 0.478 122 Y N 4.779 125.091 120.300 0.021 0.000 2.386 122 Y HA 0.523 5.071 4.550 -0.002 0.000 0.334 122 Y C -2.432 173.495 175.900 0.045 0.000 1.002 122 Y CA -3.200 54.919 58.100 0.031 0.000 1.068 122 Y CB 2.171 40.652 38.460 0.034 0.000 1.203 122 Y HN 0.447 nan 8.280 nan 0.000 0.443 123 P HA 0.264 nan 4.420 nan 0.000 0.278 123 P C -0.687 176.699 177.300 0.142 0.000 1.238 123 P CA -0.244 62.954 63.100 0.163 0.000 0.794 123 P CB 1.583 33.371 31.700 0.147 0.000 0.955 124 L N 1.662 122.957 121.223 0.120 0.000 2.426 124 L HA 0.544 4.881 4.340 -0.004 0.000 0.255 124 L C 0.589 177.459 176.870 0.001 0.000 1.080 124 L CA -0.664 54.214 54.840 0.063 0.000 0.960 124 L CB 0.568 42.659 42.059 0.053 0.000 1.326 124 L HN 0.335 nan 8.230 nan 0.000 0.441 125 A N 3.330 126.166 122.820 0.028 0.000 2.312 125 A HA 0.886 5.203 4.320 -0.004 0.000 0.328 125 A C -2.314 175.303 177.584 0.055 0.000 1.158 125 A CA -1.285 50.763 52.037 0.018 0.000 0.821 125 A CB 0.492 19.588 19.000 0.160 0.000 1.170 125 A HN 0.371 nan 8.150 nan 0.000 0.490 126 P HA 0.381 nan 4.420 nan 0.000 0.274 126 P C 0.657 178.033 177.300 0.126 0.000 1.231 126 P CA 0.013 63.167 63.100 0.091 0.000 0.790 126 P CB 0.682 32.451 31.700 0.116 0.000 0.951 127 G N -0.132 108.715 108.800 0.079 0.000 2.590 127 G HA2 0.031 3.989 3.960 -0.004 0.000 0.276 127 G HA3 0.031 3.989 3.960 -0.004 0.000 0.276 127 G C 1.058 176.003 174.900 0.074 0.000 1.337 127 G CA -0.061 45.080 45.100 0.068 0.000 1.030 127 G HN 0.691 nan 8.290 nan 0.000 0.534 128 C N -1.047 118.284 119.300 0.051 0.000 2.551 128 C HA 0.292 4.749 4.460 -0.004 0.000 0.277 128 C C 2.783 177.791 174.990 0.031 0.000 1.349 128 C CA 1.160 60.202 59.018 0.040 0.000 1.750 128 C CB -1.122 26.633 27.740 0.026 0.000 2.058 128 C HN 0.770 nan 8.230 nan 0.000 0.518 129 G N 1.007 109.823 108.800 0.028 0.000 2.404 129 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.215 129 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.215 129 G C 0.488 175.401 174.900 0.022 0.000 1.174 129 G CA 0.971 46.083 45.100 0.020 0.000 0.780 129 G HN 0.632 nan 8.290 nan 0.000 0.537 134 T N -1.788 112.796 114.554 0.050 0.000 2.883 134 T HA 0.848 5.196 4.350 -0.004 0.000 0.296 134 T C 0.605 175.328 174.700 0.038 0.000 1.117 134 T CA -0.295 61.831 62.100 0.044 0.000 1.006 134 T CB 1.684 70.587 68.868 0.057 0.000 1.191 134 T HN 1.202 nan 8.240 nan 0.000 0.508 135 G N 0.327 109.144 108.800 0.029 0.000 2.630 135 G HA2 0.418 4.375 3.960 -0.004 0.000 0.223 135 G HA3 0.418 4.375 3.960 -0.004 0.000 0.223 135 G C 1.168 176.085 174.900 0.028 0.000 1.434 135 G CA -0.088 45.027 45.100 0.024 0.000 1.057 135 G HN 0.915 nan 8.290 nan 0.000 0.570 136 S N -0.424 115.289 115.700 0.022 0.000 2.441 136 S HA -0.182 4.285 4.470 -0.004 0.000 0.249 136 S C 1.144 175.760 174.600 0.027 0.000 1.097 136 S CA 1.779 59.992 58.200 0.022 0.000 1.080 136 S CB -0.646 62.563 63.200 0.015 0.000 0.914 136 S HN 0.915 nan 8.310 nan 0.000 0.464 137 S N -0.016 115.699 115.700 0.025 0.000 2.570 137 S HA 0.749 5.217 4.470 -0.004 0.000 0.286 137 S C -0.587 174.030 174.600 0.028 0.000 1.099 137 S CA -1.094 57.121 58.200 0.025 0.000 0.913 137 S CB 2.171 65.377 63.200 0.009 0.000 1.085 137 S HN 0.116 nan 8.310 nan 0.000 0.480 138 V N 0.326 120.256 119.914 0.028 0.000 3.019 138 V HA 0.802 4.919 4.120 -0.004 0.000 0.317 138 V C -0.295 175.755 176.094 -0.073 0.000 1.094 138 V CA -0.770 61.537 62.300 0.012 0.000 1.000 138 V CB 1.831 33.704 31.823 0.082 0.000 1.060 138 V HN 1.006 nan 8.190 nan 0.000 0.443 139 T N 3.276 117.761 114.554 -0.115 0.000 2.881 139 T HA 0.804 5.152 4.350 -0.004 0.000 0.291 139 T C -0.754 173.792 174.700 -0.255 0.000 0.990 139 T CA -0.268 61.730 62.100 -0.170 0.000 0.976 139 T CB 1.057 69.859 68.868 -0.109 0.000 0.970 139 T HN 0.525 nan 8.240 nan 0.000 0.438 140 L N 1.257 122.266 121.223 -0.357 0.000 2.397 140 L HA 1.057 5.395 4.340 -0.004 0.000 0.251 140 L C 0.438 177.097 176.870 -0.352 0.000 1.064 140 L CA -0.957 53.650 54.840 -0.388 0.000 0.859 140 L CB 1.796 43.493 42.059 -0.603 0.000 1.468 140 L HN 0.846 nan 8.230 nan 0.000 0.411 141 G N -1.424 107.297 108.800 -0.133 0.000 2.427 141 G HA2 0.540 4.498 3.960 -0.004 0.000 0.306 141 G HA3 0.540 4.498 3.960 -0.004 0.000 0.306 141 G C -2.231 172.917 174.900 0.414 0.000 1.280 141 G CA -0.455 44.740 45.100 0.158 0.000 0.837 141 G HN 0.648 nan 8.290 nan 0.000 0.482 142 c N -0.449 118.412 118.600 0.434 0.000 2.535 142 c HA 0.661 5.229 4.570 -0.004 0.000 0.319 142 c C -0.248 173.949 174.090 0.179 0.000 1.171 142 c CA -0.468 56.006 56.329 0.241 0.000 1.394 142 c CB 0.658 43.235 42.510 0.113 0.000 1.990 142 c HN 0.748 nan 8.230 nan 0.000 0.466 143 L N 4.386 125.701 121.223 0.153 0.000 2.270 143 L HA 0.510 4.847 4.340 -0.004 0.000 0.286 143 L C -0.378 176.545 176.870 0.089 0.000 1.059 143 L CA 0.172 55.094 54.840 0.137 0.000 0.839 143 L CB 0.583 42.730 42.059 0.146 0.000 1.221 143 L HN 0.576 nan 8.230 nan 0.000 0.431 144 V N 4.894 124.841 119.914 0.055 0.000 2.372 144 V HA 0.339 4.457 4.120 -0.004 0.000 0.261 144 V C 0.201 176.335 176.094 0.066 0.000 1.055 144 V CA -0.460 61.825 62.300 -0.025 0.000 0.930 144 V CB 0.687 32.466 31.823 -0.074 0.000 1.031 144 V HN 0.637 nan 8.190 nan 0.000 0.479 145 K N 3.181 123.579 120.400 -0.003 0.000 2.328 145 K HA 0.708 5.025 4.320 -0.004 0.000 0.246 145 K C 0.607 177.253 176.600 0.076 0.000 0.955 145 K CA 0.254 56.590 56.287 0.082 0.000 0.817 145 K CB 1.767 34.327 32.500 0.099 0.000 1.208 145 K HN 0.840 nan 8.250 nan 0.000 0.432 146 G N 2.305 111.170 108.800 0.108 0.000 2.225 146 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.264 146 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.264 146 G C -0.736 174.229 174.900 0.109 0.000 1.060 146 G CA 0.868 46.011 45.100 0.073 0.000 0.833 146 G HN 0.590 nan 8.290 nan 0.000 0.498 147 Y N -1.884 118.439 120.300 0.038 0.000 2.496 147 Y HA 0.876 5.425 4.550 -0.003 0.000 0.331 147 Y C -0.486 175.579 175.900 0.276 0.000 1.140 147 Y CA -3.312 54.788 58.100 -0.001 0.000 1.166 147 Y CB 1.486 39.759 38.460 -0.312 0.000 1.249 147 Y HN 0.433 nan 8.280 nan 0.000 0.479 148 F N 3.939 124.004 119.950 0.193 0.000 2.639 148 F HA 0.580 5.106 4.527 -0.001 0.000 0.320 148 F C -3.037 172.972 175.800 0.348 0.000 1.128 148 F CA -1.954 56.201 58.000 0.258 0.000 1.037 148 F CB 2.250 41.322 39.000 0.119 0.000 1.288 148 F HN 0.469 nan 8.300 nan 0.000 0.463 149 P HA 0.288 nan 4.420 nan 0.000 0.314 149 P C -0.930 176.333 177.300 -0.062 0.000 1.306 149 P CA -0.287 62.296 63.100 -0.861 0.000 0.782 149 P CB 1.295 32.362 31.700 -1.055 0.000 1.337 150 E N -0.007 120.032 120.200 -0.268 0.000 2.391 150 E HA 0.220 4.568 4.350 -0.004 0.000 0.255 150 E C -1.849 174.689 176.600 -0.104 0.000 1.187 150 E CA -0.879 55.456 56.400 -0.108 0.000 0.941 150 E CB -0.397 29.045 29.700 -0.431 0.000 1.010 150 E HN 0.446 nan 8.360 nan 0.000 0.458 151 P HA 0.250 nan 4.420 nan 0.000 0.290 151 P C -0.781 176.498 177.300 -0.035 0.000 1.307 151 P CA -0.591 62.500 63.100 -0.016 0.000 0.948 151 P CB 1.373 33.036 31.700 -0.061 0.000 1.312 152 V N -3.440 116.382 119.914 -0.152 0.000 3.193 152 V HA 0.959 5.077 4.120 -0.004 0.000 0.320 152 V C -0.222 175.793 176.094 -0.131 0.000 1.112 152 V CA -0.684 61.493 62.300 -0.205 0.000 1.026 152 V CB 1.167 32.697 31.823 -0.489 0.000 1.128 152 V HN 0.842 nan 8.190 nan 0.000 0.452 153 T N 0.059 114.541 114.554 -0.121 0.000 3.335 153 T HA 0.583 4.931 4.350 -0.004 0.000 0.321 153 T C -0.773 173.860 174.700 -0.112 0.000 0.960 153 T CA -0.314 61.732 62.100 -0.089 0.000 1.034 153 T CB 0.894 69.722 68.868 -0.065 0.000 1.040 153 T HN 0.805 nan 8.240 nan 0.000 0.454 163 S N -0.244 115.481 115.700 0.043 0.000 3.521 163 S HA -0.223 4.245 4.470 -0.004 0.000 0.328 163 S C 1.291 175.910 174.600 0.030 0.000 1.165 163 S CA 2.333 60.546 58.200 0.022 0.000 0.941 163 S CB -1.321 61.894 63.200 0.024 0.000 0.951 163 S HN 1.340 nan 8.310 nan 0.000 0.539 164 G N -0.766 108.064 108.800 0.050 0.000 2.205 164 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.261 164 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.261 164 G C 0.841 175.773 174.900 0.054 0.000 0.980 164 G CA 0.988 46.118 45.100 0.050 0.000 0.632 164 G HN 1.285 nan 8.290 nan 0.000 0.533 165 S N -0.750 114.985 115.700 0.059 0.000 2.515 165 S HA 0.313 4.781 4.470 -0.004 0.000 0.231 165 S C 1.044 175.679 174.600 0.058 0.000 0.987 165 S CA 0.312 58.543 58.200 0.051 0.000 0.936 165 S CB -0.191 63.039 63.200 0.050 0.000 0.766 165 S HN 0.320 nan 8.310 nan 0.000 0.528 166 L N 0.877 122.152 121.223 0.087 0.000 2.325 166 L HA 0.524 4.861 4.340 -0.004 0.000 0.279 166 L C 0.815 177.729 176.870 0.073 0.000 1.054 166 L CA 0.325 55.217 54.840 0.086 0.000 0.804 166 L CB 1.531 43.676 42.059 0.143 0.000 1.200 166 L HN 0.065 nan 8.230 nan 0.000 0.436 167 S N -0.356 115.359 115.700 0.025 0.000 2.342 167 S HA -0.042 4.425 4.470 -0.004 0.000 0.229 167 S C 0.140 174.713 174.600 -0.045 0.000 0.900 167 S CA 0.039 58.236 58.200 -0.004 0.000 1.610 167 S CB 0.197 63.395 63.200 -0.003 0.000 1.250 167 S HN 0.725 nan 8.310 nan 0.000 0.610 168 S N 2.494 118.168 115.700 -0.042 0.000 2.465 168 S HA 0.576 5.043 4.470 -0.004 0.000 0.307 168 S C 0.447 174.994 174.600 -0.089 0.000 1.187 168 S CA 0.444 58.611 58.200 -0.055 0.000 1.141 168 S CB -0.419 62.759 63.200 -0.037 0.000 1.108 168 S HN 0.551 nan 8.310 nan 0.000 0.525 172 H N 1.287 120.276 119.070 -0.136 0.000 2.492 172 H HA 0.830 5.384 4.556 -0.004 0.000 0.345 172 H C -0.060 175.103 175.328 -0.275 0.000 1.136 172 H CA -0.336 55.557 56.048 -0.258 0.000 1.202 172 H CB 2.018 31.561 29.762 -0.364 0.000 1.524 172 H HN 0.610 nan 8.280 nan 0.000 0.506 173 T N 3.211 117.590 114.554 -0.292 0.000 2.807 173 T HA 0.414 4.762 4.350 -0.004 0.000 0.279 173 T C -0.849 173.622 174.700 -0.382 0.000 0.993 173 T CA -0.674 61.323 62.100 -0.171 0.000 0.970 173 T CB 0.337 69.177 68.868 -0.048 0.000 0.950 173 T HN 0.267 nan 8.240 nan 0.000 0.441 174 F N 3.185 123.197 119.950 0.103 0.000 2.402 174 F HA 0.426 4.950 4.527 -0.004 0.000 0.355 174 F C -1.994 173.863 175.800 0.094 0.000 1.123 174 F CA -2.564 55.489 58.000 0.089 0.000 1.021 174 F CB 0.712 39.759 39.000 0.079 0.000 1.160 174 F HN 0.310 nan 8.300 nan 0.000 0.451 175 P HA -0.013 nan 4.420 nan 0.000 0.271 175 P C -0.759 176.667 177.300 0.209 0.000 1.197 175 P CA 0.037 63.238 63.100 0.167 0.000 0.777 175 P CB 0.536 32.319 31.700 0.138 0.000 0.827 176 A N 2.817 125.764 122.820 0.211 0.000 2.292 176 A HA 0.532 4.850 4.320 -0.004 0.000 0.319 176 A C -0.429 177.354 177.584 0.332 0.000 1.206 176 A CA -0.515 51.691 52.037 0.282 0.000 0.835 176 A CB 0.151 19.353 19.000 0.336 0.000 1.164 176 A HN 0.489 nan 8.150 nan 0.000 0.505 177 L N 1.850 123.230 121.223 0.261 0.000 2.331 177 L HA 0.549 4.886 4.340 -0.004 0.000 0.268 177 L C -0.301 176.591 176.870 0.036 0.000 1.015 177 L CA -0.747 54.198 54.840 0.175 0.000 0.807 177 L CB 1.773 43.888 42.059 0.094 0.000 1.293 177 L HN 0.787 nan 8.230 nan 0.000 0.451 178 L N 1.198 122.333 121.223 -0.147 0.000 2.399 178 L HA 0.383 4.721 4.340 -0.004 0.000 0.265 178 L C -0.587 176.189 176.870 -0.157 0.000 1.089 178 L CA 0.129 54.779 54.840 -0.317 0.000 0.802 178 L CB 1.353 43.171 42.059 -0.401 0.000 1.180 178 L HN 0.683 nan 8.230 nan 0.000 0.454 179 Q N 2.874 122.579 119.800 -0.160 0.000 2.520 179 Q HA 0.441 4.779 4.340 -0.004 0.000 0.237 179 Q C -1.089 174.853 176.000 -0.097 0.000 0.875 179 Q CA -0.232 55.514 55.803 -0.094 0.000 1.028 179 Q CB 1.195 29.903 28.738 -0.049 0.000 1.534 179 Q HN 0.862 nan 8.270 nan 0.000 0.471 184 L N 0.446 121.524 121.223 -0.241 0.000 2.409 184 L HA 0.584 4.921 4.340 -0.004 0.000 0.262 184 L C -0.672 176.054 176.870 -0.240 0.000 0.992 184 L CA -1.375 53.359 54.840 -0.177 0.000 0.817 184 L CB 2.164 44.173 42.059 -0.083 0.000 1.350 184 L HN 0.042 nan 8.230 nan 0.000 0.411 185 Y N 0.549 120.705 120.300 -0.240 0.000 2.301 185 Y HA 0.394 4.942 4.550 -0.002 0.000 0.328 185 Y C 0.508 176.174 175.900 -0.389 0.000 1.242 185 Y CA 0.177 58.002 58.100 -0.457 0.000 1.323 185 Y CB 1.542 39.386 38.460 -1.025 0.000 1.266 185 Y HN 0.336 nan 8.280 nan 0.000 0.527 186 T N 4.447 119.051 114.554 0.083 0.000 3.335 186 T HA 0.479 4.826 4.350 -0.004 0.000 0.321 186 T C -0.902 173.956 174.700 0.265 0.000 0.960 186 T CA -0.775 61.441 62.100 0.193 0.000 1.034 186 T CB 0.145 69.079 68.868 0.111 0.000 1.040 186 T HN 0.590 nan 8.240 nan 0.000 0.454 187 M N 1.832 121.640 119.600 0.347 0.000 2.796 187 M HA 0.965 5.443 4.480 -0.004 0.000 0.303 187 M C -0.451 175.975 176.300 0.210 0.000 1.240 187 M CA -0.688 54.779 55.300 0.278 0.000 0.831 187 M CB 2.197 34.971 32.600 0.291 0.000 1.750 187 M HN 0.367 nan 8.290 nan 0.000 0.484 188 S N -0.363 115.476 115.700 0.232 0.000 2.537 188 S HA 0.795 5.262 4.470 -0.004 0.000 0.270 188 S C -1.271 173.546 174.600 0.361 0.000 1.142 188 S CA -0.655 57.688 58.200 0.238 0.000 0.870 188 S CB 1.639 64.933 63.200 0.157 0.000 1.112 188 S HN 0.960 nan 8.310 nan 0.000 0.466 189 S N 1.218 117.136 115.700 0.364 0.000 2.532 189 S HA 0.797 5.264 4.470 -0.004 0.000 0.299 189 S C -0.742 174.116 174.600 0.430 0.000 1.105 189 S CA -0.407 58.065 58.200 0.452 0.000 1.018 189 S CB 1.276 64.789 63.200 0.522 0.000 1.021 189 S HN 1.374 nan 8.310 nan 0.000 0.483 190 S N 3.006 118.906 115.700 0.333 0.000 2.482 190 S HA 0.827 5.294 4.470 -0.004 0.000 0.303 190 S C -1.006 173.484 174.600 -0.184 0.000 1.091 190 S CA -0.673 57.577 58.200 0.083 0.000 1.057 190 S CB 1.630 64.954 63.200 0.206 0.000 1.031 190 S HN 0.675 nan 8.310 nan 0.000 0.485 191 V N 2.584 122.160 119.914 -0.563 0.000 2.623 191 V HA 0.609 4.727 4.120 -0.004 0.000 0.304 191 V C -0.544 175.291 176.094 -0.432 0.000 1.054 191 V CA -0.140 61.774 62.300 -0.643 0.000 0.882 191 V CB 2.185 33.215 31.823 -1.322 0.000 1.002 191 V HN 1.109 nan 8.190 nan 0.000 0.424 192 T N 6.063 120.481 114.554 -0.226 0.000 2.795 192 T HA 0.696 5.043 4.350 -0.004 0.000 0.282 192 T C -0.700 173.925 174.700 -0.125 0.000 0.980 192 T CA -0.171 61.840 62.100 -0.149 0.000 1.012 192 T CB 1.065 69.901 68.868 -0.054 0.000 0.936 192 T HN 1.060 nan 8.240 nan 0.000 0.457 193 V N 3.036 122.890 119.914 -0.100 0.000 2.888 193 V HA 0.687 4.805 4.120 -0.004 0.000 0.309 193 V C -3.029 173.072 176.094 0.013 0.000 1.114 193 V CA -3.199 59.076 62.300 -0.042 0.000 0.940 193 V CB 1.627 33.429 31.823 -0.035 0.000 1.021 193 V HN 0.504 nan 8.190 nan 0.000 0.426 194 P HA 0.090 nan 4.420 nan 0.000 0.263 194 P C 0.996 178.342 177.300 0.077 0.000 1.175 194 P CA 0.562 63.687 63.100 0.042 0.000 0.761 194 P CB 0.724 32.446 31.700 0.037 0.000 0.794 195 S N 0.877 116.621 115.700 0.073 0.000 2.442 195 S HA -0.076 4.391 4.470 -0.004 0.000 0.236 195 S C 0.899 175.548 174.600 0.083 0.000 1.007 195 S CA 1.013 59.272 58.200 0.098 0.000 0.965 195 S CB -0.422 62.821 63.200 0.072 0.000 0.773 195 S HN 0.670 nan 8.310 nan 0.000 0.504 199 W N 2.768 124.073 121.300 0.009 0.000 3.042 199 W HA 0.685 5.343 4.660 -0.005 0.000 0.337 199 W C -3.107 173.419 176.519 0.011 0.000 1.086 199 W CA -1.633 55.720 57.345 0.014 0.000 1.236 199 W CB 1.969 31.437 29.460 0.013 0.000 1.381 199 W HN -0.077 nan 8.180 nan 0.000 0.472 203 Q N 1.331 121.149 119.800 0.029 0.000 2.194 203 Q HA 0.583 4.920 4.340 -0.004 0.000 0.245 203 Q C -0.521 175.560 176.000 0.135 0.000 0.993 203 Q CA -0.094 55.752 55.803 0.071 0.000 0.930 203 Q CB 1.645 30.437 28.738 0.090 0.000 1.238 203 Q HN 0.210 nan 8.270 nan 0.000 0.486 204 T N 1.092 115.725 114.554 0.132 0.000 2.863 204 T HA 0.420 4.767 4.350 -0.004 0.000 0.299 204 T C -0.759 174.071 174.700 0.216 0.000 0.973 204 T CA -0.489 61.711 62.100 0.166 0.000 0.994 204 T CB -0.621 68.311 68.868 0.106 0.000 0.961 204 T HN 0.327 nan 8.240 nan 0.000 0.552 205 V N 5.356 125.464 119.914 0.324 0.000 2.904 205 V HA 0.663 4.781 4.120 -0.004 0.000 0.305 205 V C 0.833 177.083 176.094 0.260 0.000 1.067 205 V CA -0.387 62.089 62.300 0.294 0.000 1.044 205 V CB 1.817 33.798 31.823 0.264 0.000 1.050 205 V HN 0.995 nan 8.190 nan 0.000 0.475 209 S N 2.642 118.046 115.700 -0.493 0.000 2.530 209 S HA 0.719 5.187 4.470 -0.004 0.000 0.322 209 S C -0.674 173.772 174.600 -0.258 0.000 1.085 209 S CA -0.308 57.721 58.200 -0.285 0.000 1.096 209 S CB 0.930 64.014 63.200 -0.194 0.000 0.988 209 S HN 1.257 nan 8.310 nan 0.000 0.466 210 V N 5.048 124.837 119.914 -0.208 0.000 2.350 210 V HA 0.707 4.825 4.120 -0.004 0.000 0.276 210 V C 0.582 176.600 176.094 -0.127 0.000 1.028 210 V CA -0.387 61.804 62.300 -0.182 0.000 0.860 210 V CB 0.843 32.551 31.823 -0.192 0.000 0.990 210 V HN 1.026 nan 8.190 nan 0.000 0.453 211 A N 4.269 127.025 122.820 -0.106 0.000 2.303 211 A HA 0.745 5.063 4.320 -0.004 0.000 0.317 211 A C -0.168 177.398 177.584 -0.030 0.000 1.149 211 A CA -0.334 51.664 52.037 -0.065 0.000 0.822 211 A CB 0.617 19.580 19.000 -0.062 0.000 1.131 211 A HN 0.991 nan 8.150 nan 0.000 0.493 212 H N 2.976 121.966 119.070 -0.134 0.000 2.838 212 H HA 0.207 4.762 4.556 -0.002 0.000 0.234 212 H C -2.652 172.625 175.328 -0.085 0.000 1.397 212 H CA -0.917 55.046 56.048 -0.142 0.000 1.470 212 H CB 1.279 30.926 29.762 -0.193 0.000 1.974 212 H HN 0.371 nan 8.280 nan 0.000 0.625 213 P HA -0.143 nan 4.420 nan 0.000 0.218 213 P C 1.564 178.713 177.300 -0.251 0.000 1.146 213 P CA 2.034 65.022 63.100 -0.186 0.000 0.813 213 P CB 0.101 31.713 31.700 -0.145 0.000 0.778 214 A N -0.116 122.414 122.820 -0.483 0.000 1.958 214 A HA -0.237 4.081 4.320 -0.004 0.000 0.221 214 A C 2.082 179.571 177.584 -0.158 0.000 1.178 214 A CA 2.633 54.444 52.037 -0.376 0.000 0.642 214 A CB -1.254 17.419 19.000 -0.544 0.000 0.816 214 A HN 0.400 nan 8.150 nan 0.000 0.453 215 S N -3.565 112.086 115.700 -0.082 0.000 2.666 215 S HA 0.354 4.822 4.470 -0.004 0.000 0.239 215 S C 0.851 175.479 174.600 0.047 0.000 1.031 215 S CA 1.035 59.282 58.200 0.079 0.000 1.015 215 S CB 0.311 63.641 63.200 0.218 0.000 0.981 215 S HN 1.640 nan 8.310 nan 0.000 0.547 216 S N 1.444 117.137 115.700 -0.011 0.000 2.242 216 S HA -0.283 4.184 4.470 -0.004 0.000 0.233 216 S C 0.712 175.316 174.600 0.008 0.000 1.183 216 S CA 2.024 60.212 58.200 -0.020 0.000 1.639 216 S CB -2.836 60.354 63.200 -0.017 0.000 2.135 216 S HN 1.682 nan 8.310 nan 0.000 0.602 217 T N 0.570 115.148 114.554 0.041 0.000 2.908 217 T HA 0.463 4.811 4.350 -0.004 0.000 0.325 217 T C 0.147 174.852 174.700 0.008 0.000 1.092 217 T CA 0.803 62.918 62.100 0.025 0.000 1.125 217 T CB 1.019 69.907 68.868 0.032 0.000 1.016 217 T HN 0.628 nan 8.240 nan 0.000 0.550 218 T N 1.769 116.310 114.554 -0.021 0.000 3.032 218 T HA 0.541 4.888 4.350 -0.004 0.000 0.312 218 T C -0.945 173.720 174.700 -0.059 0.000 1.078 218 T CA -0.779 61.293 62.100 -0.048 0.000 1.028 218 T CB 1.455 70.294 68.868 -0.049 0.000 1.091 218 T HN 0.801 nan 8.240 nan 0.000 0.457 219 V N 2.065 121.928 119.914 -0.085 0.000 2.483 219 V HA 0.542 4.659 4.120 -0.004 0.000 0.297 219 V C -1.094 174.932 176.094 -0.113 0.000 1.027 219 V CA -1.256 60.993 62.300 -0.085 0.000 0.855 219 V CB 1.702 33.473 31.823 -0.086 0.000 0.995 219 V HN 0.906 nan 8.190 nan 0.000 0.424 220 D N 3.353 123.696 120.400 -0.094 0.000 2.329 220 D HA 0.609 5.246 4.640 -0.004 0.000 0.232 220 D C -0.358 175.893 176.300 -0.081 0.000 1.088 220 D CA -0.611 53.321 54.000 -0.114 0.000 0.835 220 D CB 1.655 42.401 40.800 -0.090 0.000 1.078 220 D HN 0.246 nan 8.370 nan 0.000 0.495 221 K N 1.475 121.814 120.400 -0.101 0.000 2.110 221 K HA 0.426 4.743 4.320 -0.004 0.000 0.263 221 K C -0.369 176.234 176.600 0.006 0.000 0.975 221 K CA -0.759 55.508 56.287 -0.034 0.000 0.895 221 K CB 1.131 33.618 32.500 -0.022 0.000 1.060 221 K HN 0.147 nan 8.250 nan 0.000 0.448 222 K N 2.941 123.378 120.400 0.061 0.000 2.164 222 K HA 0.409 4.726 4.320 -0.004 0.000 0.258 222 K C -0.537 176.167 176.600 0.174 0.000 0.951 222 K CA -0.641 55.716 56.287 0.117 0.000 0.844 222 K CB 0.954 33.519 32.500 0.108 0.000 1.099 222 K HN 0.445 nan 8.250 nan 0.000 0.435 227 P HA 0.052 nan 4.420 nan 0.000 0.272 227 P C 0.046 177.438 177.300 0.152 0.000 1.248 227 P CA -0.040 63.232 63.100 0.287 0.000 0.799 227 P CB 0.373 32.159 31.700 0.143 0.000 0.997 228 R N 0.000 120.572 120.500 0.119 0.000 2.786 228 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 228 R CA 0.000 56.144 56.100 0.074 0.000 0.921 228 R CB 0.000 30.329 30.300 0.049 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535