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_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KLQTDDTAVY YcAKHWGXXM 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 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 3.543 123.375 119.914 -0.137 0.000 2.498 2 V HA 0.293 4.414 4.120 0.001 0.000 0.279 2 V C -0.139 175.819 176.094 -0.225 0.000 1.048 2 V CA 0.386 62.568 62.300 -0.196 0.000 0.967 2 V CB 1.318 32.840 31.823 -0.503 0.000 0.988 2 V HN 0.673 nan 8.190 nan 0.000 0.473 3 Q N 5.708 125.489 119.800 -0.032 0.000 2.421 3 Q HA 0.780 5.121 4.340 0.001 0.000 0.280 3 Q C -1.907 174.131 176.000 0.062 0.000 1.085 3 Q CA -0.990 54.813 55.803 -0.000 0.000 0.807 3 Q CB 3.002 31.731 28.738 -0.016 0.000 1.405 3 Q HN 0.465 nan 8.270 nan 0.000 0.419 4 L N 0.938 122.191 121.223 0.050 0.000 2.543 4 L HA 0.533 4.873 4.340 0.001 0.000 0.265 4 L C -1.070 175.819 176.870 0.032 0.000 0.945 4 L CA -0.263 54.602 54.840 0.042 0.000 0.869 4 L CB 2.401 44.492 42.059 0.054 0.000 1.294 4 L HN 0.542 nan 8.230 nan 0.000 0.405 5 K N 1.572 121.978 120.400 0.011 0.000 2.464 5 K HA 0.714 5.035 4.320 0.001 0.000 0.253 5 K C -1.386 175.243 176.600 0.048 0.000 0.933 5 K CA -0.716 55.592 56.287 0.035 0.000 0.801 5 K CB 2.456 34.971 32.500 0.027 0.000 1.271 5 K HN 0.466 nan 8.250 nan 0.000 0.430 6 E N 0.702 120.959 120.200 0.095 0.000 2.187 6 E HA 0.426 4.777 4.350 0.001 0.000 0.268 6 E C -1.197 175.481 176.600 0.130 0.000 0.896 6 E CA -0.787 55.718 56.400 0.174 0.000 0.766 6 E CB 1.893 31.777 29.700 0.306 0.000 1.142 6 E HN 0.515 nan 8.360 nan 0.000 0.408 7 S N 0.941 116.716 115.700 0.124 0.000 2.568 7 S HA 0.957 5.428 4.470 0.001 0.000 0.293 7 S C -0.038 174.588 174.600 0.043 0.000 1.089 7 S CA -0.591 57.650 58.200 0.068 0.000 0.945 7 S CB 2.080 65.314 63.200 0.056 0.000 1.077 7 S HN 0.677 nan 8.310 nan 0.000 0.485 8 G N 0.392 109.195 108.800 0.004 0.000 2.495 8 G HA2 0.606 4.566 3.960 0.001 0.000 0.294 8 G HA3 0.606 4.566 3.960 0.001 0.000 0.294 8 G C -2.896 171.984 174.900 -0.032 0.000 1.397 8 G CA -0.933 44.145 45.100 -0.036 0.000 0.790 8 G HN 0.567 nan 8.290 nan 0.000 0.486 9 P HA 0.188 nan 4.420 nan 0.000 0.255 9 P C 1.470 178.756 177.300 -0.024 0.000 1.427 9 P CA 1.130 64.213 63.100 -0.028 0.000 0.863 9 P CB 0.264 31.946 31.700 -0.030 0.000 1.444 10 G N 0.850 109.629 108.800 -0.035 0.000 4.843 10 G HA2 -0.345 3.616 3.960 0.001 0.000 0.229 10 G HA3 -0.345 3.616 3.960 0.001 0.000 0.229 10 G C -0.139 174.743 174.900 -0.029 0.000 1.384 10 G CA 0.618 45.694 45.100 -0.041 0.000 1.133 10 G HN 0.582 nan 8.290 nan 0.000 0.741 11 L N 0.434 121.653 121.223 -0.007 0.000 2.301 11 L HA 0.830 5.171 4.340 0.001 0.000 0.264 11 L C -0.023 176.861 176.870 0.024 0.000 1.016 11 L CA -0.370 54.481 54.840 0.019 0.000 0.821 11 L CB 2.292 44.389 42.059 0.063 0.000 1.346 11 L HN 1.108 nan 8.230 nan 0.000 0.429 12 V N -0.516 119.420 119.914 0.037 0.000 3.282 12 V HA 0.805 4.925 4.120 0.001 0.000 0.295 12 V C -0.624 175.494 176.094 0.040 0.000 1.451 12 V CA -0.613 61.702 62.300 0.025 0.000 1.062 12 V CB 0.886 32.704 31.823 -0.009 0.000 1.128 12 V HN 0.995 nan 8.190 nan 0.000 0.456 13 A N 1.617 124.454 122.820 0.027 0.000 2.354 13 A HA 0.803 5.124 4.320 0.001 0.000 0.269 13 A C -1.091 176.504 177.584 0.019 0.000 1.109 13 A CA -1.295 50.759 52.037 0.028 0.000 0.800 13 A CB 0.320 19.331 19.000 0.019 0.000 1.045 13 A HN 0.795 nan 8.150 nan 0.000 0.489 14 P HA -0.207 nan 4.420 nan 0.000 0.217 14 P C 1.062 178.367 177.300 0.008 0.000 1.158 14 P CA 2.309 65.421 63.100 0.020 0.000 0.887 14 P CB 0.058 31.772 31.700 0.022 0.000 0.792 15 S N -2.149 113.553 115.700 0.003 0.000 2.561 15 S HA 0.171 4.642 4.470 0.001 0.000 0.245 15 S C 0.950 175.543 174.600 -0.011 0.000 1.001 15 S CA -0.593 57.605 58.200 -0.004 0.000 1.002 15 S CB -0.217 62.981 63.200 -0.002 0.000 0.805 15 S HN -0.049 nan 8.310 nan 0.000 0.458 16 Q N 0.784 120.576 119.800 -0.014 0.000 3.036 16 Q HA 0.582 4.923 4.340 0.001 0.000 0.195 16 Q C -0.424 175.555 176.000 -0.035 0.000 1.139 16 Q CA -0.435 55.354 55.803 -0.022 0.000 0.544 16 Q CB 1.071 29.797 28.738 -0.020 0.000 4.824 16 Q HN 0.432 nan 8.270 nan 0.000 0.325 17 S N -0.308 115.365 115.700 -0.045 0.000 2.599 17 S HA 0.720 5.191 4.470 0.001 0.000 0.287 17 S C -1.459 173.093 174.600 -0.080 0.000 1.105 17 S CA -0.571 57.590 58.200 -0.064 0.000 0.899 17 S CB 1.865 65.027 63.200 -0.064 0.000 1.100 17 S HN 0.367 nan 8.310 nan 0.000 0.482 18 L N 1.970 123.126 121.223 -0.112 0.000 2.526 18 L HA 0.739 5.080 4.340 0.001 0.000 0.263 18 L C -1.385 175.366 176.870 -0.198 0.000 0.943 18 L CA -0.070 54.681 54.840 -0.150 0.000 0.859 18 L CB 1.905 43.860 42.059 -0.174 0.000 1.313 18 L HN 0.702 nan 8.230 nan 0.000 0.406 19 S N 4.556 120.144 115.700 -0.188 0.000 2.557 19 S HA 0.867 5.338 4.470 0.001 0.000 0.291 19 S C -0.680 173.808 174.600 -0.186 0.000 1.116 19 S CA -0.597 57.490 58.200 -0.188 0.000 0.992 19 S CB 1.434 64.556 63.200 -0.130 0.000 1.028 19 S HN 0.558 nan 8.310 nan 0.000 0.484 20 I N 2.599 123.023 120.570 -0.243 0.000 2.436 20 I HA 0.399 4.570 4.170 0.001 0.000 0.289 20 I C 0.176 176.330 176.117 0.063 0.000 1.010 20 I CA -0.503 60.696 61.300 -0.168 0.000 1.098 20 I CB 2.456 40.233 38.000 -0.371 0.000 1.266 20 I HN 0.853 nan 8.210 nan 0.000 0.434 21 T N 2.424 117.096 114.554 0.197 0.000 2.806 21 T HA 0.311 4.662 4.350 0.001 0.000 0.290 21 T C -0.387 174.475 174.700 0.270 0.000 0.966 21 T CA -0.657 61.616 62.100 0.287 0.000 1.060 21 T CB 1.202 70.229 68.868 0.265 0.000 0.927 21 T HN 0.679 nan 8.240 nan 0.000 0.485 22 c N 5.531 124.274 118.600 0.237 0.000 2.239 22 c HA 0.570 5.140 4.570 0.001 0.000 0.323 22 c C 0.564 174.596 174.090 -0.097 0.000 1.205 22 c CA -0.368 55.993 56.329 0.054 0.000 1.584 22 c CB -1.392 40.980 42.510 -0.230 0.000 2.201 22 c HN 1.021 nan 8.230 nan 0.000 0.475 23 T N 5.160 119.674 114.554 -0.066 0.000 2.884 23 T HA 0.415 4.766 4.350 0.001 0.000 0.298 23 T C 0.056 174.682 174.700 -0.123 0.000 0.998 23 T CA -0.146 61.892 62.100 -0.104 0.000 1.124 23 T CB 1.170 70.001 68.868 -0.061 0.000 0.931 23 T HN 0.616 nan 8.240 nan 0.000 0.531 24 V N 2.926 122.722 119.914 -0.196 0.000 2.815 24 V HA 0.870 4.991 4.120 0.001 0.000 0.314 24 V C -0.267 175.599 176.094 -0.380 0.000 1.064 24 V CA -0.400 61.711 62.300 -0.314 0.000 0.952 24 V CB 2.151 33.688 31.823 -0.476 0.000 1.020 24 V HN 1.207 nan 8.190 nan 0.000 0.439 25 S N 1.484 116.909 115.700 -0.457 0.000 2.597 25 S HA 0.665 5.135 4.470 0.001 0.000 0.274 25 S C 0.265 174.759 174.600 -0.176 0.000 1.132 25 S CA 0.319 58.331 58.200 -0.314 0.000 0.835 25 S CB 1.210 64.319 63.200 -0.152 0.000 1.092 25 S HN 2.238 nan 8.310 nan 0.000 0.457 26 G N 0.484 109.224 108.800 -0.100 0.000 2.336 26 G HA2 -0.150 3.810 3.960 0.001 0.000 0.233 26 G HA3 -0.150 3.810 3.960 0.001 0.000 0.233 26 G C -0.066 174.900 174.900 0.108 0.000 1.053 26 G CA 0.931 46.042 45.100 0.018 0.000 0.625 26 G HN 1.984 nan 8.290 nan 0.000 0.511 27 F N -0.342 119.575 119.950 -0.056 0.000 2.876 27 F HA 0.922 5.449 4.527 0.001 0.000 0.358 27 F C -0.052 175.763 175.800 0.025 0.000 1.209 27 F CA -0.840 57.158 58.000 -0.003 0.000 1.051 27 F CB 1.196 40.167 39.000 -0.050 0.000 1.474 27 F HN 0.431 nan 8.300 nan 0.000 0.521 28 S N -0.376 115.441 115.700 0.195 0.000 2.570 28 S HA 0.538 5.008 4.470 0.001 0.000 0.286 28 S C 0.130 174.858 174.600 0.213 0.000 1.099 28 S CA -0.835 57.372 58.200 0.010 0.000 0.913 28 S CB 1.417 64.660 63.200 0.072 0.000 1.085 28 S HN 0.780 nan 8.310 nan 0.000 0.480 29 L N 2.252 123.492 121.223 0.029 0.000 2.313 29 L HA 0.026 4.366 4.340 0.001 0.000 0.214 29 L C 2.687 179.603 176.870 0.076 0.000 1.119 29 L CA 1.422 56.307 54.840 0.074 0.000 0.809 29 L CB -0.758 41.284 42.059 -0.029 0.000 0.933 29 L HN 0.925 nan 8.230 nan 0.000 0.449 30 T N -2.925 111.662 114.554 0.055 0.000 2.735 30 T HA -0.098 4.253 4.350 0.001 0.000 0.256 30 T C 1.574 176.285 174.700 0.018 0.000 1.042 30 T CA 1.245 63.364 62.100 0.031 0.000 1.147 30 T CB -0.315 68.559 68.868 0.011 0.000 0.865 30 T HN 0.143 nan 8.240 nan 0.000 0.421 31 N N 0.656 119.373 118.700 0.028 0.000 2.459 31 N HA 0.198 4.939 4.740 0.001 0.000 0.181 31 N C -0.397 174.873 175.510 -0.399 0.000 1.046 31 N CA 0.668 53.632 53.050 -0.143 0.000 0.904 31 N CB -0.108 38.338 38.487 -0.069 0.000 0.964 31 N HN 0.615 nan 8.380 nan 0.000 0.444 32 Y N -2.170 118.192 120.300 0.103 0.000 3.036 32 Y HA 0.687 5.238 4.550 0.001 0.000 0.302 32 Y C 0.429 176.356 175.900 0.044 0.000 1.671 32 Y CA -1.205 56.938 58.100 0.072 0.000 1.082 32 Y CB 0.973 39.472 38.460 0.064 0.000 1.632 32 Y HN -0.169 nan 8.280 nan 0.000 0.454 33 G N -0.350 108.536 108.800 0.143 0.000 2.601 33 G HA2 0.537 4.497 3.960 0.001 0.000 0.291 33 G HA3 0.537 4.497 3.960 0.001 0.000 0.291 33 G C -2.478 172.301 174.900 -0.202 0.000 1.456 33 G CA -0.635 44.435 45.100 -0.051 0.000 0.804 33 G HN 0.396 nan 8.290 nan 0.000 0.499 34 V N 0.342 120.135 119.914 -0.203 0.000 2.715 34 V HA 0.463 4.584 4.120 0.001 0.000 0.310 34 V C -0.365 175.581 176.094 -0.247 0.000 1.054 34 V CA -0.592 61.596 62.300 -0.187 0.000 0.928 34 V CB 2.051 33.723 31.823 -0.251 0.000 1.007 34 V HN 0.810 nan 8.190 nan 0.000 0.437 35 D N 1.927 122.210 120.400 -0.196 0.000 2.313 35 D HA 0.351 4.992 4.640 0.001 0.000 0.247 35 D C -1.125 174.908 176.300 -0.444 0.000 1.094 35 D CA 0.308 54.148 54.000 -0.267 0.000 0.925 35 D CB 0.980 41.625 40.800 -0.259 0.000 1.188 35 D HN 0.499 nan 8.370 nan 0.000 0.430 36 W N 1.726 122.775 121.300 -0.419 0.000 2.475 36 W HA 0.501 5.162 4.660 0.001 0.000 0.320 36 W C -1.230 175.092 176.519 -0.328 0.000 1.022 36 W CA -0.557 56.608 57.345 -0.299 0.000 1.240 36 W CB 1.181 30.499 29.460 -0.237 0.000 1.328 36 W HN 0.041 nan 8.180 nan 0.000 0.439 37 V N 4.066 124.100 119.914 0.201 0.000 3.001 37 V HA 0.671 4.791 4.120 0.001 0.000 0.314 37 V C -0.310 175.969 176.094 0.308 0.000 1.099 37 V CA -1.248 61.166 62.300 0.190 0.000 0.989 37 V CB 2.013 33.971 31.823 0.225 0.000 1.040 37 V HN 0.563 nan 8.190 nan 0.000 0.434 38 R N 1.751 122.350 120.500 0.165 0.000 2.836 38 R HA 0.745 5.086 4.340 0.001 0.000 0.269 38 R C -1.286 175.008 176.300 -0.010 0.000 1.010 38 R CA -0.793 55.274 56.100 -0.056 0.000 0.930 38 R CB 2.122 32.192 30.300 -0.384 0.000 1.218 38 R HN 0.681 nan 8.270 nan 0.000 0.473 39 Q N 2.146 121.874 119.800 -0.119 0.000 2.589 39 Q HA 0.373 4.714 4.340 0.001 0.000 0.245 39 Q C -2.516 173.431 176.000 -0.089 0.000 0.931 39 Q CA -2.215 53.572 55.803 -0.027 0.000 0.730 39 Q CB 2.122 30.914 28.738 0.090 0.000 1.315 39 Q HN 0.484 nan 8.270 nan 0.000 0.469 40 P HA 0.119 nan 4.420 nan 0.000 0.268 40 P C -2.565 174.718 177.300 -0.029 0.000 1.205 40 P CA -1.038 62.026 63.100 -0.059 0.000 0.771 40 P CB 0.003 31.687 31.700 -0.028 0.000 0.858 41 P HA 0.000 nan 4.420 nan 0.000 0.261 41 P C 1.170 178.472 177.300 0.004 0.000 1.183 41 P CA 1.524 64.618 63.100 -0.010 0.000 0.761 41 P CB -0.053 31.644 31.700 -0.005 0.000 0.785 42 G N 2.699 111.503 108.800 0.007 0.000 2.396 42 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 42 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 42 G C 0.313 175.220 174.900 0.011 0.000 1.069 42 G CA 0.265 45.372 45.100 0.012 0.000 0.633 42 G HN 0.533 nan 8.290 nan 0.000 0.517 43 K N 0.440 120.846 120.400 0.011 0.000 2.399 43 K HA 0.630 4.950 4.320 0.001 0.000 0.247 43 K C 0.955 177.565 176.600 0.017 0.000 1.036 43 K CA -0.091 56.205 56.287 0.014 0.000 0.977 43 K CB 0.959 33.468 32.500 0.015 0.000 1.272 43 K HN 0.426 nan 8.250 nan 0.000 0.501 44 G N -0.381 108.435 108.800 0.026 0.000 3.209 44 G HA2 0.424 4.385 3.960 0.001 0.000 0.236 44 G HA3 0.424 4.385 3.960 0.001 0.000 0.236 44 G C -0.749 174.187 174.900 0.060 0.000 1.329 44 G CA -1.014 44.107 45.100 0.035 0.000 1.015 44 G HN 0.337 nan 8.290 nan 0.000 0.571 45 L N 0.561 121.831 121.223 0.079 0.000 2.514 45 L HA 0.248 4.588 4.340 0.001 0.000 0.280 45 L C -0.079 176.879 176.870 0.147 0.000 1.223 45 L CA 0.595 55.517 54.840 0.137 0.000 0.864 45 L CB 0.155 42.308 42.059 0.156 0.000 1.118 45 L HN 0.427 nan 8.230 nan 0.000 0.494 46 E N 2.319 122.624 120.200 0.175 0.000 2.283 46 E HA 0.081 4.431 4.350 0.001 0.000 0.258 46 E C -1.347 175.397 176.600 0.239 0.000 0.893 46 E CA -0.601 55.910 56.400 0.185 0.000 0.798 46 E CB 1.777 31.552 29.700 0.125 0.000 1.242 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 4.515 125.889 121.300 0.123 0.000 2.417 47 W HA -0.014 4.646 4.660 0.001 0.000 0.332 47 W C 0.213 176.805 176.519 0.122 0.000 1.413 47 W CA 0.484 57.898 57.345 0.115 0.000 1.299 47 W CB 0.511 30.025 29.460 0.090 0.000 1.304 47 W HN 0.341 nan 8.180 nan 0.000 0.565 48 V N 5.400 125.064 119.914 -0.417 0.000 3.048 48 V HA 0.482 4.603 4.120 0.001 0.000 0.241 48 V C 1.022 176.729 176.094 -0.645 0.000 1.129 48 V CA 0.905 63.040 62.300 -0.275 0.000 1.128 48 V CB -0.086 31.693 31.823 -0.074 0.000 0.849 48 V HN 0.726 nan 8.190 nan 0.000 0.475 49 G N -0.899 107.102 108.800 -1.332 0.000 2.556 49 G HA2 0.481 4.442 3.960 0.001 0.000 0.294 49 G HA3 0.481 4.442 3.960 0.001 0.000 0.294 49 G C -2.251 172.064 174.900 -0.975 0.000 1.516 49 G CA -0.044 44.304 45.100 -1.254 0.000 0.824 49 G HN 0.022 nan 8.290 nan 0.000 0.535 50 V N 1.653 121.273 119.914 -0.490 0.000 2.680 50 V HA 0.840 4.961 4.120 0.001 0.000 0.309 50 V C -0.722 174.997 176.094 -0.626 0.000 1.052 50 V CA -1.094 60.971 62.300 -0.392 0.000 0.908 50 V CB 1.635 33.263 31.823 -0.325 0.000 1.001 50 V HN 0.978 nan 8.190 nan 0.000 0.431 51 I N 6.474 126.696 120.570 -0.581 0.000 2.428 51 I HA 0.485 4.656 4.170 0.001 0.000 0.279 51 I C -0.557 175.324 176.117 -0.393 0.000 1.040 51 I CA -0.355 60.688 61.300 -0.427 0.000 1.171 51 I CB 0.531 38.422 38.000 -0.182 0.000 1.312 51 I HN 0.752 nan 8.210 nan 0.000 0.470 52 W N 4.789 126.067 121.300 -0.036 0.000 2.170 52 W HA 0.137 4.797 4.660 0.001 0.000 0.342 52 W C 1.116 177.613 176.519 -0.036 0.000 1.294 52 W CA -0.761 56.555 57.345 -0.048 0.000 1.246 52 W CB 0.277 29.723 29.460 -0.024 0.000 1.156 52 W HN 0.506 nan 8.180 nan 0.000 0.572 53 S N 1.638 117.453 115.700 0.193 0.000 3.593 53 S HA 0.183 4.654 4.470 0.001 0.000 0.224 53 S C 0.898 175.549 174.600 0.084 0.000 1.333 53 S CA 0.012 58.268 58.200 0.094 0.000 1.164 53 S CB -0.447 62.794 63.200 0.069 0.000 1.281 53 S HN 0.776 nan 8.310 nan 0.000 0.457 54 G N 0.236 109.097 108.800 0.102 0.000 2.633 54 G HA2 0.513 4.473 3.960 0.001 0.000 0.198 54 G HA3 0.513 4.473 3.960 0.001 0.000 0.198 54 G C 0.769 175.719 174.900 0.083 0.000 1.198 54 G CA 0.152 45.304 45.100 0.087 0.000 0.685 54 G HN 0.961 nan 8.290 nan 0.000 0.868 55 G N -0.310 108.546 108.800 0.092 0.000 2.367 55 G HA2 -0.046 3.914 3.960 0.001 0.000 0.181 55 G HA3 -0.046 3.914 3.960 0.001 0.000 0.181 55 G C 0.463 175.425 174.900 0.103 0.000 1.000 55 G CA 0.740 45.895 45.100 0.091 0.000 0.693 55 G HN 1.404 nan 8.290 nan 0.000 0.480 56 S N 1.146 116.924 115.700 0.130 0.000 2.489 56 S HA 0.658 5.128 4.470 0.001 0.000 0.277 56 S C 0.224 174.889 174.600 0.109 0.000 1.230 56 S CA 1.005 59.298 58.200 0.155 0.000 1.053 56 S CB 1.214 64.532 63.200 0.196 0.000 0.955 56 S HN 1.497 nan 8.310 nan 0.000 0.488 57 T N 1.842 116.384 114.554 -0.020 0.000 2.876 57 T HA 0.522 4.872 4.350 0.001 0.000 0.289 57 T C -0.679 173.691 174.700 -0.549 0.000 1.014 57 T CA -0.988 60.916 62.100 -0.327 0.000 0.986 57 T CB 0.736 69.371 68.868 -0.387 0.000 1.021 57 T HN 0.688 nan 8.240 nan 0.000 0.458 58 N N 1.064 119.526 118.700 -0.398 0.000 2.509 58 N HA 0.570 5.310 4.740 0.001 0.000 0.287 58 N C -1.342 174.069 175.510 -0.165 0.000 1.121 58 N CA -0.628 52.378 53.050 -0.073 0.000 0.977 58 N CB 0.891 39.592 38.487 0.357 0.000 1.167 58 N HN 0.575 nan 8.380 nan 0.000 0.476 59 Y N -0.364 120.164 120.300 0.381 0.000 2.562 59 Y HA 0.316 4.866 4.550 0.001 0.000 0.343 59 Y C 0.297 176.458 175.900 0.435 0.000 1.025 59 Y CA -1.135 57.125 58.100 0.265 0.000 1.082 59 Y CB 0.919 39.464 38.460 0.141 0.000 1.264 59 Y HN 0.439 nan 8.280 nan 0.000 0.478 60 N N 0.661 119.638 118.700 0.463 0.000 2.470 60 N HA 0.009 4.750 4.740 0.001 0.000 0.268 60 N C 0.375 176.053 175.510 0.282 0.000 1.136 60 N CA 0.334 53.633 53.050 0.415 0.000 0.961 60 N CB 1.256 39.920 38.487 0.294 0.000 1.067 60 N HN 0.796 nan 8.380 nan 0.000 0.468 61 S N 3.647 119.492 115.700 0.242 0.000 2.381 61 S HA -0.237 4.234 4.470 0.001 0.000 0.230 61 S C 1.783 176.457 174.600 0.123 0.000 1.052 61 S CA 1.769 60.067 58.200 0.163 0.000 1.068 61 S CB -0.393 62.884 63.200 0.129 0.000 0.918 61 S HN 0.808 nan 8.310 nan 0.000 0.448 62 A N 0.236 123.127 122.820 0.119 0.000 2.259 62 A HA 0.171 4.492 4.320 0.001 0.000 0.212 62 A C 1.061 178.690 177.584 0.075 0.000 1.178 62 A CA 0.894 52.984 52.037 0.088 0.000 0.734 62 A CB -0.478 18.573 19.000 0.085 0.000 0.774 62 A HN 0.528 nan 8.150 nan 0.000 0.481 63 L N -4.143 117.131 121.223 0.085 0.000 3.631 63 L HA 0.265 4.605 4.340 0.001 0.000 0.346 63 L C 1.140 178.029 176.870 0.031 0.000 1.329 63 L CA 0.008 54.879 54.840 0.052 0.000 1.018 63 L CB -1.329 40.761 42.059 0.052 0.000 1.412 63 L HN 0.292 nan 8.230 nan 0.000 0.618 64 M N -0.779 118.853 119.600 0.053 0.000 2.346 64 M HA -0.070 4.411 4.480 0.001 0.000 0.263 64 M C 1.893 178.108 176.300 -0.141 0.000 1.064 64 M CA 2.044 57.342 55.300 -0.004 0.000 1.083 64 M CB -0.778 31.871 32.600 0.082 0.000 1.399 64 M HN 0.458 nan 8.290 nan 0.000 0.435 65 S N 0.467 116.122 115.700 -0.075 0.000 2.561 65 S HA 0.084 4.555 4.470 0.001 0.000 0.225 65 S C 1.672 176.213 174.600 -0.099 0.000 0.977 65 S CA 0.003 58.153 58.200 -0.083 0.000 0.926 65 S CB -0.193 62.984 63.200 -0.038 0.000 0.769 65 S HN 0.679 nan 8.310 nan 0.000 0.533 66 R N -0.261 120.177 120.500 -0.102 0.000 2.517 66 R HA 0.444 4.784 4.340 0.001 0.000 0.265 66 R C -0.109 176.124 176.300 -0.113 0.000 0.921 66 R CA -0.154 55.893 56.100 -0.089 0.000 1.054 66 R CB 0.360 30.631 30.300 -0.048 0.000 1.340 66 R HN 0.324 nan 8.270 nan 0.000 0.551 67 L N 1.112 122.240 121.223 -0.158 0.000 2.365 67 L HA 0.468 4.808 4.340 0.001 0.000 0.267 67 L C 0.223 176.918 176.870 -0.292 0.000 1.033 67 L CA -0.613 54.151 54.840 -0.127 0.000 0.802 67 L CB 1.718 43.811 42.059 0.057 0.000 1.267 67 L HN 0.044 nan 8.230 nan 0.000 0.457 68 S N 0.318 116.023 115.700 0.009 0.000 2.891 68 S HA 0.343 4.813 4.470 0.001 0.000 0.141 68 S C -0.948 173.812 174.600 0.267 0.000 0.993 68 S CA -0.709 57.539 58.200 0.079 0.000 1.051 68 S CB -0.677 62.493 63.200 -0.049 0.000 1.657 68 S HN 0.392 nan 8.310 nan 0.000 0.482 69 I N 2.864 123.731 120.570 0.496 0.000 2.416 69 I HA 0.502 4.673 4.170 0.001 0.000 0.288 69 I C 0.774 177.012 176.117 0.202 0.000 1.051 69 I CA 0.250 61.694 61.300 0.240 0.000 1.375 69 I CB 1.215 39.279 38.000 0.107 0.000 1.407 69 I HN 0.608 nan 8.210 nan 0.000 0.516 70 S N 5.532 121.364 115.700 0.220 0.000 2.894 70 S HA 0.768 5.239 4.470 0.001 0.000 0.298 70 S C -0.480 174.284 174.600 0.275 0.000 1.054 70 S CA -0.885 57.448 58.200 0.221 0.000 0.903 70 S CB 1.981 65.303 63.200 0.203 0.000 1.356 70 S HN 0.691 nan 8.310 nan 0.000 0.626 71 K N 0.113 120.693 120.400 0.299 0.000 2.870 71 K HA 0.189 4.509 4.320 0.001 0.000 0.290 71 K C -2.689 174.013 176.600 0.170 0.000 1.070 71 K CA -0.416 55.968 56.287 0.161 0.000 0.843 71 K CB 1.247 33.744 32.500 -0.006 0.000 1.475 71 K HN 0.567 nan 8.250 nan 0.000 0.359 72 D N 1.840 122.249 120.400 0.014 0.000 2.517 72 D HA 0.221 4.862 4.640 0.001 0.000 0.301 72 D C 0.126 176.413 176.300 -0.023 0.000 1.202 72 D CA -0.327 53.715 54.000 0.070 0.000 0.910 72 D CB 0.343 41.235 40.800 0.153 0.000 1.021 72 D HN 0.514 nan 8.370 nan 0.000 0.499 73 N N 0.163 118.856 118.700 -0.012 0.000 2.049 73 N HA -0.194 4.547 4.740 0.001 0.000 0.198 73 N C 1.542 177.030 175.510 -0.037 0.000 1.030 73 N CA 1.315 54.348 53.050 -0.030 0.000 0.870 73 N CB -0.051 38.434 38.487 -0.003 0.000 1.045 73 N HN 0.192 nan 8.380 nan 0.000 0.434 74 S N -0.079 115.613 115.700 -0.014 0.000 2.402 74 S HA 0.005 4.475 4.470 0.001 0.000 0.229 74 S C 1.610 176.194 174.600 -0.027 0.000 1.021 74 S CA 0.833 59.023 58.200 -0.016 0.000 0.974 74 S CB 0.036 63.236 63.200 -0.000 0.000 0.800 74 S HN 0.326 nan 8.310 nan 0.000 0.484 75 K N 1.171 121.557 120.400 -0.024 0.000 2.487 75 K HA 0.169 4.490 4.320 0.001 0.000 0.192 75 K C 0.024 176.572 176.600 -0.087 0.000 1.027 75 K CA 0.104 56.369 56.287 -0.037 0.000 1.054 75 K CB 0.137 32.635 32.500 -0.004 0.000 0.824 75 K HN 0.155 nan 8.250 nan 0.000 0.510 76 S N 1.233 116.872 115.700 -0.102 0.000 3.550 76 S HA -0.215 4.256 4.470 0.001 0.000 0.372 76 S C -0.297 174.178 174.600 -0.209 0.000 0.966 76 S CA 0.633 58.740 58.200 -0.155 0.000 1.229 76 S CB -1.259 61.835 63.200 -0.177 0.000 0.917 76 S HN 0.476 nan 8.310 nan 0.000 0.496 77 Q N -0.555 119.097 119.800 -0.247 0.000 2.297 77 Q HA 0.698 5.039 4.340 0.001 0.000 0.268 77 Q C -0.653 175.051 176.000 -0.494 0.000 1.045 77 Q CA -0.880 54.685 55.803 -0.397 0.000 0.861 77 Q CB 1.874 30.294 28.738 -0.530 0.000 1.344 77 Q HN 0.285 nan 8.270 nan 0.000 0.452 78 V N 3.243 122.864 119.914 -0.489 0.000 2.380 78 V HA 0.297 4.418 4.120 0.001 0.000 0.272 78 V C -0.772 175.270 176.094 -0.088 0.000 1.011 78 V CA -0.512 61.612 62.300 -0.294 0.000 0.826 78 V CB -0.179 31.520 31.823 -0.205 0.000 1.040 78 V HN 0.605 nan 8.190 nan 0.000 0.441 79 F N 3.428 123.503 119.950 0.208 0.000 2.266 79 F HA 0.625 5.152 4.527 0.001 0.000 0.287 79 F C 0.319 176.272 175.800 0.254 0.000 1.255 79 F CA -0.942 57.176 58.000 0.196 0.000 1.201 79 F CB 0.455 39.497 39.000 0.070 0.000 1.450 79 F HN 0.349 nan 8.300 nan 0.000 0.510 80 L N 0.852 122.159 121.223 0.141 0.000 2.722 80 L HA 0.282 4.623 4.340 0.001 0.000 0.244 80 L C -1.320 175.379 176.870 -0.285 0.000 1.023 80 L CA -0.668 53.972 54.840 -0.333 0.000 0.988 80 L CB 0.177 41.429 42.059 -1.345 0.000 1.245 80 L HN 0.276 nan 8.230 nan 0.000 0.508 81 K N 3.502 123.821 120.400 -0.135 0.000 2.168 81 K HA 0.767 5.087 4.320 0.001 0.000 0.258 81 K C -0.619 175.879 176.600 -0.171 0.000 1.010 81 K CA -0.278 55.925 56.287 -0.141 0.000 0.929 81 K CB 1.406 33.852 32.500 -0.090 0.000 0.998 81 K HN 0.608 nan 8.250 nan 0.000 0.479 82 L N 0.239 121.451 121.223 -0.019 0.000 2.775 82 L HA 0.343 4.683 4.340 0.001 0.000 0.263 82 L C -0.641 176.234 176.870 0.007 0.000 1.017 82 L CA -0.948 53.888 54.840 -0.008 0.000 0.891 82 L CB 2.022 44.073 42.059 -0.014 0.000 1.482 82 L HN 0.474 nan 8.230 nan 0.000 0.410 83 Q N -1.213 118.599 119.800 0.020 0.000 0.000 83 Q HA 0.377 4.717 4.340 0.001 0.000 0.000 83 Q C 0.059 176.079 176.000 0.033 0.000 0.000 83 Q CA -0.439 55.379 55.803 0.025 0.000 0.000 83 Q CB 2.481 31.236 28.738 0.027 0.000 0.000 83 Q HN 0.600 nan 8.270 nan 0.000 0.000 84 T N -0.766 113.807 114.554 0.031 0.000 3.067 84 T HA -0.024 4.326 4.350 0.001 0.000 0.261 84 T C -0.084 174.637 174.700 0.035 0.000 1.110 84 T CA 1.605 63.725 62.100 0.035 0.000 1.113 84 T CB -0.053 68.833 68.868 0.030 0.000 0.917 84 T HN 0.598 nan 8.240 nan 0.000 0.499 85 D N -0.775 119.645 120.400 0.034 0.000 2.398 85 D HA 0.133 4.773 4.640 0.001 0.000 0.210 85 D C 0.777 177.099 176.300 0.036 0.000 1.094 85 D CA -0.039 53.980 54.000 0.032 0.000 0.839 85 D CB 0.070 40.888 40.800 0.030 0.000 0.963 85 D HN 0.198 nan 8.370 nan 0.000 0.506 86 D N 0.103 120.533 120.400 0.049 0.000 2.350 86 D HA 0.013 4.653 4.640 0.001 0.000 0.213 86 D C -0.015 176.347 176.300 0.103 0.000 1.031 86 D CA 0.456 54.505 54.000 0.081 0.000 0.861 86 D CB 0.057 40.909 40.800 0.088 0.000 0.926 86 D HN 0.040 nan 8.370 nan 0.000 0.520 87 T N 1.289 115.880 114.554 0.062 0.000 2.754 87 T HA 0.535 4.886 4.350 0.001 0.000 0.282 87 T C 0.202 174.898 174.700 -0.007 0.000 0.923 87 T CA -0.116 62.017 62.100 0.055 0.000 1.164 87 T CB 0.564 69.457 68.868 0.042 0.000 0.873 87 T HN 0.123 nan 8.240 nan 0.000 0.537 88 A N 3.271 126.067 122.820 -0.040 0.000 2.573 88 A HA 0.746 5.067 4.320 0.001 0.000 0.310 88 A C -1.127 176.290 177.584 -0.279 0.000 1.142 88 A CA -0.822 51.086 52.037 -0.216 0.000 0.620 88 A CB 0.741 19.530 19.000 -0.351 0.000 1.382 88 A HN 0.528 nan 8.150 nan 0.000 0.545 89 V N 0.027 119.714 119.914 -0.378 0.000 2.532 89 V HA 0.565 4.686 4.120 0.001 0.000 0.295 89 V C -1.429 174.386 176.094 -0.466 0.000 1.041 89 V CA -0.231 61.889 62.300 -0.302 0.000 0.926 89 V CB 0.966 32.608 31.823 -0.300 0.000 0.992 89 V HN 0.647 nan 8.190 nan 0.000 0.457 90 Y N 3.071 123.281 120.300 -0.150 0.000 2.526 90 Y HA 0.536 5.086 4.550 0.001 0.000 0.328 90 Y C -0.403 175.670 175.900 0.288 0.000 0.995 90 Y CA -1.007 57.114 58.100 0.035 0.000 1.304 90 Y CB 0.630 39.029 38.460 -0.101 0.000 1.096 90 Y HN 0.515 nan 8.280 nan 0.000 0.499 91 Y N 1.555 122.137 120.300 0.470 0.000 2.346 91 Y HA 0.292 4.842 4.550 0.001 0.000 0.330 91 Y C 0.778 176.744 175.900 0.111 0.000 1.178 91 Y CA -1.180 57.120 58.100 0.333 0.000 1.331 91 Y CB 0.696 39.370 38.460 0.357 0.000 1.253 91 Y HN 0.670 nan 8.280 nan 0.000 0.529 92 c N 1.946 120.426 118.600 -0.201 0.000 2.258 92 c HA 0.911 5.481 4.570 0.001 0.000 0.321 92 c C 0.385 174.160 174.090 -0.525 0.000 1.168 92 c CA -1.241 54.571 56.329 -0.861 0.000 1.531 92 c CB -1.216 40.384 42.510 -1.516 0.000 2.095 92 c HN 0.959 nan 8.230 nan 0.000 0.449 93 A N 3.906 126.329 122.820 -0.661 0.000 2.340 93 A HA 0.673 4.993 4.320 0.001 0.000 0.268 93 A C 0.065 177.331 177.584 -0.529 0.000 1.100 93 A CA -0.343 51.142 52.037 -0.920 0.000 0.803 93 A CB 0.494 18.483 19.000 -1.684 0.000 1.043 93 A HN 1.039 nan 8.150 nan 0.000 0.488 94 K N 1.147 121.293 120.400 -0.424 0.000 2.259 94 K HA 0.438 4.758 4.320 0.001 0.000 0.249 94 K C -0.849 175.681 176.600 -0.117 0.000 0.942 94 K CA -0.449 55.702 56.287 -0.226 0.000 0.816 94 K CB 0.908 33.208 32.500 -0.335 0.000 1.155 94 K HN 0.807 nan 8.250 nan 0.000 0.428 95 H N 2.554 121.508 119.070 -0.194 0.000 2.620 95 H HA 0.031 4.588 4.556 0.001 0.000 0.313 95 H C -0.614 174.708 175.328 -0.010 0.000 1.075 95 H CA -0.317 55.709 56.048 -0.037 0.000 1.397 95 H CB 0.888 30.691 29.762 0.069 0.000 1.446 95 H HN 0.812 nan 8.280 nan 0.000 0.493 96 W N 4.365 125.636 121.300 -0.048 0.000 2.942 96 W HA 0.179 4.839 4.660 0.001 0.000 0.263 96 W C 0.689 177.241 176.519 0.055 0.000 1.296 96 W CA 0.111 57.419 57.345 -0.061 0.000 1.504 96 W CB 0.229 29.645 29.460 -0.073 0.000 1.096 96 W HN 0.571 nan 8.180 nan 0.000 0.639 101 D N 1.704 122.129 120.400 0.043 0.000 2.723 101 D HA -0.219 4.422 4.640 0.001 0.000 0.208 101 D C -0.128 176.077 176.300 -0.159 0.000 1.050 101 D CA 1.993 55.987 54.000 -0.010 0.000 0.893 101 D CB 0.272 41.086 40.800 0.023 0.000 1.062 101 D HN 0.589 nan 8.370 nan 0.000 0.478 102 H N -1.329 117.700 119.070 -0.068 0.000 2.727 102 H HA 0.164 4.721 4.556 0.001 0.000 0.330 102 H C -0.775 174.571 175.328 0.031 0.000 0.986 102 H CA -0.668 55.372 56.048 -0.014 0.000 1.251 102 H CB 0.407 30.114 29.762 -0.092 0.000 1.493 102 H HN 0.103 nan 8.280 nan 0.000 0.515 103 W N 1.962 123.238 121.300 -0.041 0.000 2.433 103 W HA 0.401 5.061 4.660 0.001 0.000 0.315 103 W C 1.047 177.562 176.519 -0.008 0.000 1.087 103 W CA -0.389 56.915 57.345 -0.069 0.000 1.205 103 W CB 0.942 30.292 29.460 -0.183 0.000 1.288 103 W HN 0.678 nan 8.180 nan 0.000 0.504 104 G N 1.772 110.708 108.800 0.226 0.000 2.680 104 G HA2 -0.107 3.854 3.960 0.001 0.000 0.274 104 G HA3 -0.107 3.854 3.960 0.001 0.000 0.274 104 G C 0.923 176.009 174.900 0.309 0.000 1.292 104 G CA -0.164 45.065 45.100 0.215 0.000 1.007 104 G HN 0.566 nan 8.290 nan 0.000 0.578 105 Q N -0.147 119.802 119.800 0.249 0.000 2.083 105 Q HA 0.148 4.488 4.340 0.001 0.000 0.198 105 Q C 0.986 177.227 176.000 0.402 0.000 0.969 105 Q CA 1.619 57.576 55.803 0.256 0.000 0.838 105 Q CB -0.430 28.392 28.738 0.140 0.000 0.900 105 Q HN 1.791 nan 8.270 nan 0.000 0.436 106 G N 1.245 110.201 108.800 0.261 0.000 3.444 106 G HA2 -0.174 3.786 3.960 0.001 0.000 0.685 106 G HA3 -0.174 3.786 3.960 0.001 0.000 0.685 106 G C -0.640 174.191 174.900 -0.116 0.000 1.145 106 G CA 0.021 45.041 45.100 -0.134 0.000 0.973 106 G HN 0.281 nan 8.290 nan 0.000 0.525 107 T N 1.539 116.087 114.554 -0.011 0.000 2.832 107 T HA 0.596 4.947 4.350 0.001 0.000 0.296 107 T C 0.883 175.584 174.700 0.001 0.000 0.968 107 T CA 0.675 62.794 62.100 0.031 0.000 1.107 107 T CB 0.333 69.266 68.868 0.107 0.000 0.916 107 T HN 0.756 nan 8.240 nan 0.000 0.517 108 T N 5.317 119.856 114.554 -0.024 0.000 2.743 108 T HA 0.505 4.856 4.350 0.001 0.000 0.293 108 T C -0.508 174.198 174.700 0.011 0.000 0.945 108 T CA -0.490 61.591 62.100 -0.031 0.000 1.030 108 T CB 0.669 69.493 68.868 -0.074 0.000 0.912 108 T HN 0.516 nan 8.240 nan 0.000 0.483 109 V N 3.810 123.773 119.914 0.082 0.000 2.483 109 V HA 0.466 4.587 4.120 0.001 0.000 0.297 109 V C 0.150 176.291 176.094 0.078 0.000 1.027 109 V CA -0.776 61.583 62.300 0.098 0.000 0.855 109 V CB 1.966 33.894 31.823 0.174 0.000 0.995 109 V HN 0.859 nan 8.190 nan 0.000 0.424 110 T N 4.327 118.890 114.554 0.016 0.000 2.792 110 T HA 0.566 4.916 4.350 0.001 0.000 0.280 110 T C -0.489 174.230 174.700 0.033 0.000 0.990 110 T CA -0.273 61.828 62.100 0.002 0.000 0.960 110 T CB 1.555 70.377 68.868 -0.076 0.000 0.939 110 T HN 0.366 nan 8.240 nan 0.000 0.439 111 V N 4.509 124.456 119.914 0.054 0.000 2.334 111 V HA 0.780 4.901 4.120 0.001 0.000 0.281 111 V C -0.007 176.140 176.094 0.089 0.000 1.016 111 V CA -0.416 61.921 62.300 0.063 0.000 0.832 111 V CB 0.972 32.827 31.823 0.052 0.000 0.999 111 V HN 1.026 nan 8.190 nan 0.000 0.439 112 S N 2.685 118.455 115.700 0.116 0.000 2.611 112 S HA 0.387 4.858 4.470 0.001 0.000 0.268 112 S C 0.647 175.327 174.600 0.133 0.000 1.156 112 S CA 0.073 58.367 58.200 0.156 0.000 0.817 112 S CB 1.707 65.087 63.200 0.301 0.000 1.122 112 S HN 0.577 nan 8.310 nan 0.000 0.466 113 S N 1.476 117.232 115.700 0.093 0.000 2.377 113 S HA 0.350 4.821 4.470 0.001 0.000 0.223 113 S C 1.368 175.989 174.600 0.034 0.000 1.030 113 S CA 0.408 58.634 58.200 0.044 0.000 0.970 113 S CB -1.170 62.035 63.200 0.008 0.000 0.830 113 S HN 1.473 nan 8.310 nan 0.000 0.473 114 A N 2.956 125.775 122.820 -0.002 0.000 2.567 114 A HA 0.273 4.593 4.320 0.001 0.000 0.236 114 A C 0.527 178.141 177.584 0.049 0.000 1.088 114 A CA 0.130 52.078 52.037 -0.147 0.000 0.776 114 A CB 0.110 18.662 19.000 -0.746 0.000 1.033 114 A HN 0.324 nan 8.150 nan 0.000 0.513 115 K N 0.388 120.790 120.400 0.004 0.000 2.139 115 K HA 0.408 4.728 4.320 0.001 0.000 0.243 115 K C -0.371 176.392 176.600 0.270 0.000 0.983 115 K CA -0.508 55.852 56.287 0.123 0.000 0.890 115 K CB 0.429 32.963 32.500 0.057 0.000 1.090 115 K HN 0.538 nan 8.250 nan 0.000 0.445 116 T N 2.693 117.405 114.554 0.263 0.000 2.848 116 T HA 0.112 4.462 4.350 0.001 0.000 0.283 116 T C -0.379 174.509 174.700 0.313 0.000 0.919 116 T CA -0.031 62.274 62.100 0.343 0.000 1.071 116 T CB -0.477 68.542 68.868 0.252 0.000 0.912 116 T HN 0.399 nan 8.240 nan 0.000 0.570 117 T N 5.166 119.932 114.554 0.353 0.000 2.743 117 T HA 0.381 4.731 4.350 0.001 0.000 0.293 117 T C -2.399 172.374 174.700 0.122 0.000 0.945 117 T CA -1.999 60.226 62.100 0.208 0.000 1.030 117 T CB 0.979 69.944 68.868 0.160 0.000 0.912 117 T HN 0.234 nan 8.240 nan 0.000 0.483 118 P HA 0.204 nan 4.420 nan 0.000 0.270 118 P C -2.376 174.848 177.300 -0.125 0.000 1.223 118 P CA -1.228 61.751 63.100 -0.203 0.000 0.785 118 P CB 0.178 31.824 31.700 -0.089 0.000 0.923 119 P HA 0.239 nan 4.420 nan 0.000 0.346 119 P C -0.769 176.449 177.300 -0.137 0.000 1.306 119 P CA -0.410 62.642 63.100 -0.080 0.000 0.778 119 P CB 0.761 32.330 31.700 -0.217 0.000 1.710 120 S N -0.898 114.668 115.700 -0.224 0.000 2.536 120 S HA 0.284 4.754 4.470 0.001 0.000 0.246 120 S C -0.573 173.560 174.600 -0.779 0.000 1.077 120 S CA -0.550 57.387 58.200 -0.439 0.000 1.091 120 S CB 0.308 63.274 63.200 -0.389 0.000 1.148 120 S HN 0.163 nan 8.310 nan 0.000 0.447 121 V N 3.727 123.315 119.914 -0.543 0.000 2.715 121 V HA 0.432 4.552 4.120 0.001 0.000 0.299 121 V C -0.780 175.027 176.094 -0.478 0.000 1.054 121 V CA -0.029 62.014 62.300 -0.428 0.000 1.077 121 V CB -0.299 31.381 31.823 -0.238 0.000 0.972 121 V HN 0.732 nan 8.190 nan 0.000 0.484 122 Y N 4.042 124.351 120.300 0.016 0.000 2.524 122 Y HA 0.563 5.113 4.550 0.001 0.000 0.347 122 Y C -2.481 173.459 175.900 0.067 0.000 1.005 122 Y CA -3.045 55.078 58.100 0.038 0.000 1.025 122 Y CB 2.347 40.832 38.460 0.041 0.000 1.275 122 Y HN 0.418 nan 8.280 nan 0.000 0.460 123 P HA 0.333 nan 4.420 nan 0.000 0.284 123 P C -1.000 176.410 177.300 0.183 0.000 1.253 123 P CA -0.196 63.035 63.100 0.219 0.000 0.800 123 P CB 1.377 33.195 31.700 0.197 0.000 0.961 124 L N 2.230 123.553 121.223 0.168 0.000 2.366 124 L HA 0.619 4.960 4.340 0.001 0.000 0.266 124 L C 0.381 177.265 176.870 0.024 0.000 1.010 124 L CA -0.750 54.141 54.840 0.086 0.000 0.879 124 L CB 1.295 43.391 42.059 0.062 0.000 1.228 124 L HN 0.336 nan 8.230 nan 0.000 0.439 125 A N 3.887 126.730 122.820 0.038 0.000 2.306 125 A HA 0.944 5.264 4.320 0.001 0.000 0.330 125 A C -2.330 175.231 177.584 -0.038 0.000 1.146 125 A CA -1.281 50.743 52.037 -0.023 0.000 0.827 125 A CB 0.511 19.622 19.000 0.185 0.000 1.178 125 A HN 0.443 nan 8.150 nan 0.000 0.490 126 P HA 0.367 nan 4.420 nan 0.000 0.272 126 P C 0.633 177.944 177.300 0.018 0.000 1.240 126 P CA 0.067 63.131 63.100 -0.059 0.000 0.791 126 P CB 0.273 31.913 31.700 -0.100 0.000 0.978 127 G N -0.180 108.627 108.800 0.013 0.000 2.497 127 G HA2 -0.136 3.824 3.960 0.001 0.000 0.228 127 G HA3 -0.136 3.824 3.960 0.001 0.000 0.228 127 G C 1.217 176.151 174.900 0.057 0.000 1.190 127 G CA 0.083 45.200 45.100 0.028 0.000 0.857 127 G HN 0.789 nan 8.290 nan 0.000 0.526 128 C N 1.652 120.984 119.300 0.053 0.000 2.551 128 C HA 0.284 4.745 4.460 0.001 0.000 0.277 128 C C 2.729 177.746 174.990 0.045 0.000 1.349 128 C CA 1.289 60.345 59.018 0.062 0.000 1.750 128 C CB -0.865 26.906 27.740 0.052 0.000 2.058 128 C HN 0.844 nan 8.230 nan 0.000 0.518 129 G N 0.707 109.526 108.800 0.032 0.000 2.421 129 G HA2 0.051 4.011 3.960 0.001 0.000 0.217 129 G HA3 0.051 4.011 3.960 0.001 0.000 0.217 129 G C 0.214 175.129 174.900 0.025 0.000 1.143 129 G CA 0.787 45.901 45.100 0.023 0.000 0.784 129 G HN 0.651 nan 8.290 nan 0.000 0.541 134 T N -1.572 113.009 114.554 0.046 0.000 2.896 134 T HA 0.815 5.166 4.350 0.001 0.000 0.297 134 T C 0.891 175.613 174.700 0.036 0.000 1.108 134 T CA -0.272 61.847 62.100 0.032 0.000 1.004 134 T CB 1.650 70.532 68.868 0.024 0.000 1.159 134 T HN 1.153 nan 8.240 nan 0.000 0.499 135 G N 0.901 109.715 108.800 0.023 0.000 2.820 135 G HA2 0.243 4.203 3.960 0.001 0.000 0.158 135 G HA3 0.243 4.203 3.960 0.001 0.000 0.158 135 G C 1.281 176.198 174.900 0.028 0.000 1.715 135 G CA 0.179 45.292 45.100 0.022 0.000 1.057 135 G HN 0.834 nan 8.290 nan 0.000 0.525 136 S N -0.165 115.547 115.700 0.021 0.000 2.419 136 S HA 0.010 4.481 4.470 0.001 0.000 0.235 136 S C 1.021 175.637 174.600 0.027 0.000 1.019 136 S CA 1.246 59.460 58.200 0.023 0.000 0.982 136 S CB -0.320 62.888 63.200 0.014 0.000 0.789 136 S HN 0.717 nan 8.310 nan 0.000 0.490 137 S N 0.147 115.857 115.700 0.017 0.000 2.599 137 S HA 0.767 5.238 4.470 0.001 0.000 0.287 137 S C -0.528 174.061 174.600 -0.018 0.000 1.105 137 S CA -1.048 57.154 58.200 0.003 0.000 0.899 137 S CB 2.005 65.197 63.200 -0.013 0.000 1.100 137 S HN 0.044 nan 8.310 nan 0.000 0.482 138 V N -0.118 119.760 119.914 -0.059 0.000 3.204 138 V HA 0.894 5.015 4.120 0.001 0.000 0.316 138 V C -0.327 175.636 176.094 -0.218 0.000 1.160 138 V CA -0.814 61.387 62.300 -0.166 0.000 1.044 138 V CB 1.751 33.389 31.823 -0.308 0.000 1.136 138 V HN 1.038 nan 8.190 nan 0.000 0.455 139 T N 1.931 116.298 114.554 -0.313 0.000 3.193 139 T HA 0.745 5.095 4.350 0.001 0.000 0.332 139 T C -1.098 173.365 174.700 -0.395 0.000 1.208 139 T CA -0.329 61.587 62.100 -0.306 0.000 1.080 139 T CB 1.323 70.066 68.868 -0.209 0.000 1.180 139 T HN 0.639 nan 8.240 nan 0.000 0.469 140 L N 0.845 121.819 121.223 -0.416 0.000 2.503 140 L HA 1.081 5.422 4.340 0.001 0.000 0.248 140 L C 0.178 176.868 176.870 -0.300 0.000 1.126 140 L CA -1.025 53.601 54.840 -0.357 0.000 0.929 140 L CB 1.416 43.231 42.059 -0.407 0.000 1.544 140 L HN 0.875 nan 8.230 nan 0.000 0.404 141 G N -1.432 107.324 108.800 -0.073 0.000 2.559 141 G HA2 0.587 4.547 3.960 0.001 0.000 0.291 141 G HA3 0.587 4.547 3.960 0.001 0.000 0.291 141 G C -2.199 172.990 174.900 0.482 0.000 1.424 141 G CA -0.542 44.677 45.100 0.197 0.000 0.786 141 G HN 0.649 nan 8.290 nan 0.000 0.485 142 c N -0.062 118.887 118.600 0.582 0.000 2.408 142 c HA 0.682 5.253 4.570 0.001 0.000 0.321 142 c C -0.068 174.133 174.090 0.184 0.000 1.245 142 c CA -0.504 55.999 56.329 0.290 0.000 1.523 142 c CB 0.591 43.132 42.510 0.052 0.000 2.178 142 c HN 0.725 nan 8.230 nan 0.000 0.488 143 L N 4.046 125.369 121.223 0.167 0.000 2.257 143 L HA 0.508 4.848 4.340 0.001 0.000 0.290 143 L C -0.295 176.591 176.870 0.027 0.000 1.044 143 L CA 0.147 55.075 54.840 0.146 0.000 0.810 143 L CB 1.047 43.245 42.059 0.231 0.000 1.193 143 L HN 0.555 nan 8.230 nan 0.000 0.425 144 V N 5.278 125.202 119.914 0.017 0.000 2.372 144 V HA 0.308 4.429 4.120 0.001 0.000 0.261 144 V C 0.144 176.305 176.094 0.112 0.000 1.055 144 V CA -0.414 61.856 62.300 -0.049 0.000 0.930 144 V CB 0.562 32.295 31.823 -0.150 0.000 1.031 144 V HN 0.661 nan 8.190 nan 0.000 0.479 145 K N 3.302 123.749 120.400 0.078 0.000 2.318 145 K HA 0.680 5.000 4.320 0.001 0.000 0.249 145 K C 0.665 177.377 176.600 0.187 0.000 0.942 145 K CA 0.172 56.567 56.287 0.179 0.000 0.808 145 K CB 1.766 34.389 32.500 0.206 0.000 1.189 145 K HN 0.795 nan 8.250 nan 0.000 0.428 146 G N 2.520 111.447 108.800 0.212 0.000 2.295 146 G HA2 -0.269 3.691 3.960 0.001 0.000 0.287 146 G HA3 -0.269 3.691 3.960 0.001 0.000 0.287 146 G C -0.728 174.297 174.900 0.209 0.000 1.055 146 G CA 1.107 46.303 45.100 0.161 0.000 0.922 146 G HN 0.591 nan 8.290 nan 0.000 0.503 147 Y N -2.174 118.196 120.300 0.117 0.000 2.587 147 Y HA 0.882 5.433 4.550 0.001 0.000 0.337 147 Y C -0.617 175.550 175.900 0.444 0.000 1.065 147 Y CA -3.722 54.456 58.100 0.129 0.000 1.126 147 Y CB 1.458 39.874 38.460 -0.073 0.000 1.279 147 Y HN 0.367 nan 8.280 nan 0.000 0.489 148 F N 3.322 123.460 119.950 0.313 0.000 2.623 148 F HA 0.600 5.128 4.527 0.001 0.000 0.323 148 F C -3.072 172.984 175.800 0.427 0.000 1.158 148 F CA -1.881 56.331 58.000 0.354 0.000 1.030 148 F CB 2.357 41.441 39.000 0.140 0.000 1.280 148 F HN 0.467 nan 8.300 nan 0.000 0.474 149 P HA 0.280 nan 4.420 nan 0.000 0.289 149 P C -0.910 176.280 177.300 -0.184 0.000 1.300 149 P CA -0.403 62.498 63.100 -0.333 0.000 0.828 149 P CB 1.406 32.768 31.700 -0.562 0.000 1.235 150 E N 0.295 120.074 120.200 -0.702 0.000 2.442 150 E HA 0.087 4.437 4.350 0.001 0.000 0.260 150 E C -1.790 174.694 176.600 -0.193 0.000 1.148 150 E CA -0.646 55.594 56.400 -0.268 0.000 0.976 150 E CB -0.309 29.102 29.700 -0.482 0.000 0.967 150 E HN 0.425 nan 8.360 nan 0.000 0.454 151 P HA 0.221 nan 4.420 nan 0.000 0.287 151 P C -0.730 176.556 177.300 -0.024 0.000 1.292 151 P CA -0.480 62.595 63.100 -0.042 0.000 0.879 151 P CB 1.331 32.990 31.700 -0.068 0.000 1.214 152 V N -3.511 116.384 119.914 -0.033 0.000 3.229 152 V HA 0.975 5.096 4.120 0.001 0.000 0.310 152 V C -0.417 175.633 176.094 -0.073 0.000 1.206 152 V CA -0.777 61.460 62.300 -0.105 0.000 1.051 152 V CB 1.175 32.835 31.823 -0.273 0.000 1.183 152 V HN 0.836 nan 8.190 nan 0.000 0.466 153 T N -0.361 114.142 114.554 -0.086 0.000 3.548 153 T HA 0.551 4.901 4.350 0.001 0.000 0.329 153 T C -0.778 173.861 174.700 -0.101 0.000 0.960 153 T CA -0.259 61.802 62.100 -0.066 0.000 1.041 153 T CB 0.798 69.637 68.868 -0.048 0.000 1.065 153 T HN 0.871 nan 8.240 nan 0.000 0.459 163 S N -0.316 115.407 115.700 0.039 0.000 3.270 163 S HA -0.205 4.266 4.470 0.001 0.000 0.293 163 S C 1.109 175.723 174.600 0.024 0.000 1.278 163 S CA 2.347 60.556 58.200 0.015 0.000 1.038 163 S CB -1.232 61.981 63.200 0.020 0.000 1.218 163 S HN 1.486 nan 8.310 nan 0.000 0.659 164 G N -0.617 108.212 108.800 0.049 0.000 2.144 164 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 164 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 164 G C 0.685 175.624 174.900 0.066 0.000 0.988 164 G CA 1.028 46.161 45.100 0.056 0.000 0.659 164 G HN 1.359 nan 8.290 nan 0.000 0.522 165 S N -0.955 114.792 115.700 0.078 0.000 2.515 165 S HA 0.279 4.750 4.470 0.001 0.000 0.231 165 S C 1.189 175.836 174.600 0.078 0.000 0.987 165 S CA 0.380 58.622 58.200 0.070 0.000 0.936 165 S CB -0.185 63.057 63.200 0.071 0.000 0.766 165 S HN 0.316 nan 8.310 nan 0.000 0.528 166 L N 0.917 122.209 121.223 0.115 0.000 2.379 166 L HA 0.549 4.890 4.340 0.001 0.000 0.269 166 L C 0.931 177.853 176.870 0.086 0.000 1.084 166 L CA 0.301 55.211 54.840 0.116 0.000 0.802 166 L CB 1.428 43.614 42.059 0.212 0.000 1.175 166 L HN 0.137 nan 8.230 nan 0.000 0.448 167 S N -0.789 114.936 115.700 0.042 0.000 2.210 167 S HA -0.054 4.417 4.470 0.001 0.000 0.182 167 S C 0.062 174.644 174.600 -0.032 0.000 0.786 167 S CA 0.042 58.246 58.200 0.007 0.000 1.744 167 S CB 0.131 63.332 63.200 0.002 0.000 1.206 167 S HN 0.717 nan 8.310 nan 0.000 0.528 168 S N 2.747 118.432 115.700 -0.024 0.000 2.405 168 S HA 0.655 5.125 4.470 0.001 0.000 0.291 168 S C 0.363 174.925 174.600 -0.064 0.000 1.137 168 S CA 0.615 58.791 58.200 -0.040 0.000 1.061 168 S CB -0.095 63.092 63.200 -0.021 0.000 1.001 168 S HN 0.983 nan 8.310 nan 0.000 0.507 172 H N 0.920 119.946 119.070 -0.073 0.000 2.621 172 H HA 0.866 5.422 4.556 0.001 0.000 0.360 172 H C -0.121 174.996 175.328 -0.352 0.000 1.163 172 H CA -0.542 55.345 56.048 -0.268 0.000 1.194 172 H CB 1.991 31.512 29.762 -0.401 0.000 1.649 172 H HN 0.653 nan 8.280 nan 0.000 0.532 173 T N 2.378 116.680 114.554 -0.419 0.000 2.823 173 T HA 0.497 4.848 4.350 0.001 0.000 0.279 173 T C -0.854 173.529 174.700 -0.528 0.000 0.998 173 T CA -0.633 61.299 62.100 -0.280 0.000 0.994 173 T CB 0.276 69.081 68.868 -0.105 0.000 0.960 173 T HN 0.266 nan 8.240 nan 0.000 0.448 174 F N 2.565 122.576 119.950 0.102 0.000 2.477 174 F HA 0.447 4.975 4.527 0.001 0.000 0.335 174 F C -2.067 173.782 175.800 0.083 0.000 1.130 174 F CA -2.513 55.538 58.000 0.085 0.000 0.948 174 F CB 0.890 39.937 39.000 0.078 0.000 1.154 174 F HN 0.327 nan 8.300 nan 0.000 0.439 175 P HA -0.008 nan 4.420 nan 0.000 0.272 175 P C -0.822 176.578 177.300 0.167 0.000 1.210 175 P CA -0.027 63.158 63.100 0.141 0.000 0.789 175 P CB 0.514 32.285 31.700 0.118 0.000 0.849 176 A N 2.149 125.049 122.820 0.135 0.000 2.249 176 A HA 0.497 4.818 4.320 0.001 0.000 0.314 176 A C -0.392 177.293 177.584 0.169 0.000 1.290 176 A CA -0.498 51.637 52.037 0.164 0.000 0.893 176 A CB -0.267 18.803 19.000 0.117 0.000 1.165 176 A HN 0.487 nan 8.150 nan 0.000 0.530 177 L N 2.242 123.565 121.223 0.165 0.000 2.360 177 L HA 0.562 4.903 4.340 0.001 0.000 0.271 177 L C -0.187 176.762 176.870 0.132 0.000 1.057 177 L CA -0.650 54.271 54.840 0.134 0.000 0.803 177 L CB 1.651 43.771 42.059 0.101 0.000 1.207 177 L HN 0.769 nan 8.230 nan 0.000 0.445 178 L N 2.078 123.353 121.223 0.087 0.000 2.376 178 L HA 0.517 4.858 4.340 0.001 0.000 0.267 178 L C -0.880 175.992 176.870 0.003 0.000 1.035 178 L CA -0.059 54.793 54.840 0.021 0.000 0.800 178 L CB 1.486 43.525 42.059 -0.034 0.000 1.290 178 L HN 0.662 nan 8.230 nan 0.000 0.462 179 Q N 2.143 121.923 119.800 -0.033 0.000 2.476 179 Q HA 0.355 4.695 4.340 0.001 0.000 0.236 179 Q C -1.233 174.737 176.000 -0.050 0.000 0.844 179 Q CA -0.316 55.472 55.803 -0.024 0.000 0.972 179 Q CB 1.293 30.032 28.738 0.002 0.000 1.498 179 Q HN 0.845 nan 8.270 nan 0.000 0.454 184 L N 0.655 121.764 121.223 -0.189 0.000 2.401 184 L HA 0.655 4.995 4.340 0.001 0.000 0.266 184 L C -0.720 176.054 176.870 -0.160 0.000 0.991 184 L CA -1.330 53.425 54.840 -0.142 0.000 0.818 184 L CB 2.148 44.174 42.059 -0.055 0.000 1.321 184 L HN 0.065 nan 8.230 nan 0.000 0.413 185 Y N 0.722 120.975 120.300 -0.077 0.000 2.354 185 Y HA 0.624 5.175 4.550 0.001 0.000 0.322 185 Y C 0.371 176.160 175.900 -0.184 0.000 1.253 185 Y CA -0.644 57.292 58.100 -0.274 0.000 1.272 185 Y CB 2.019 40.016 38.460 -0.772 0.000 1.255 185 Y HN 0.347 nan 8.280 nan 0.000 0.500 186 T N 2.985 117.655 114.554 0.193 0.000 3.767 186 T HA 0.429 4.780 4.350 0.001 0.000 0.360 186 T C -0.801 174.097 174.700 0.330 0.000 1.181 186 T CA -0.828 61.471 62.100 0.332 0.000 1.110 186 T CB 0.309 69.306 68.868 0.214 0.000 1.201 186 T HN 0.604 nan 8.240 nan 0.000 0.474 187 M N 1.920 121.755 119.600 0.391 0.000 2.799 187 M HA 0.969 5.450 4.480 0.001 0.000 0.274 187 M C -0.295 176.133 176.300 0.214 0.000 1.137 187 M CA -0.530 54.934 55.300 0.274 0.000 0.897 187 M CB 1.731 34.478 32.600 0.245 0.000 1.567 187 M HN 0.441 nan 8.290 nan 0.000 0.536 188 S N -0.701 115.145 115.700 0.242 0.000 2.548 188 S HA 0.658 5.128 4.470 0.001 0.000 0.278 188 S C -1.291 173.560 174.600 0.419 0.000 1.150 188 S CA -0.711 57.626 58.200 0.228 0.000 0.907 188 S CB 1.224 64.475 63.200 0.086 0.000 1.108 188 S HN 0.957 nan 8.310 nan 0.000 0.459 189 S N 1.568 117.512 115.700 0.407 0.000 2.502 189 S HA 0.839 5.309 4.470 0.001 0.000 0.304 189 S C -0.508 174.423 174.600 0.551 0.000 1.097 189 S CA -0.265 58.269 58.200 0.557 0.000 1.045 189 S CB 1.232 64.759 63.200 0.544 0.000 1.019 189 S HN 1.464 nan 8.310 nan 0.000 0.481 190 S N 2.957 118.925 115.700 0.446 0.000 2.536 190 S HA 0.834 5.305 4.470 0.001 0.000 0.298 190 S C -1.073 173.401 174.600 -0.210 0.000 1.083 190 S CA -0.689 57.561 58.200 0.083 0.000 0.995 190 S CB 1.681 64.945 63.200 0.108 0.000 1.058 190 S HN 0.713 nan 8.310 nan 0.000 0.488 191 V N 2.181 121.724 119.914 -0.618 0.000 2.623 191 V HA 0.636 4.757 4.120 0.001 0.000 0.304 191 V C -0.711 175.119 176.094 -0.439 0.000 1.054 191 V CA -0.080 61.816 62.300 -0.674 0.000 0.882 191 V CB 2.128 33.133 31.823 -1.363 0.000 1.002 191 V HN 1.119 nan 8.190 nan 0.000 0.424 192 T N 6.006 120.419 114.554 -0.236 0.000 2.794 192 T HA 0.732 5.082 4.350 0.001 0.000 0.280 192 T C -0.765 173.852 174.700 -0.139 0.000 0.987 192 T CA -0.201 61.791 62.100 -0.180 0.000 0.993 192 T CB 1.187 70.002 68.868 -0.087 0.000 0.939 192 T HN 1.114 nan 8.240 nan 0.000 0.449 193 V N 2.924 122.758 119.914 -0.132 0.000 2.971 193 V HA 0.726 4.846 4.120 0.001 0.000 0.309 193 V C -3.026 173.056 176.094 -0.019 0.000 1.130 193 V CA -3.158 59.110 62.300 -0.054 0.000 0.964 193 V CB 1.645 33.460 31.823 -0.013 0.000 1.029 193 V HN 0.515 nan 8.190 nan 0.000 0.427 194 P HA 0.079 nan 4.420 nan 0.000 0.266 194 P C 1.028 178.377 177.300 0.082 0.000 1.186 194 P CA 0.535 63.655 63.100 0.033 0.000 0.767 194 P CB 0.630 32.349 31.700 0.033 0.000 0.820 195 S N 0.665 116.422 115.700 0.094 0.000 2.440 195 S HA -0.091 4.380 4.470 0.001 0.000 0.238 195 S C 0.879 175.560 174.600 0.136 0.000 1.010 195 S CA 1.042 59.339 58.200 0.161 0.000 0.972 195 S CB -0.603 62.677 63.200 0.133 0.000 0.774 195 S HN 0.702 nan 8.310 nan 0.000 0.501 199 W N 2.474 123.777 121.300 0.006 0.000 3.042 199 W HA 0.661 5.322 4.660 0.001 0.000 0.337 199 W C -3.123 173.400 176.519 0.006 0.000 1.086 199 W CA -1.788 55.561 57.345 0.008 0.000 1.236 199 W CB 2.088 31.549 29.460 0.001 0.000 1.381 199 W HN -0.117 nan 8.180 nan 0.000 0.472 203 Q N 1.271 121.059 119.800 -0.019 0.000 2.195 203 Q HA 0.602 4.943 4.340 0.001 0.000 0.250 203 Q C -0.669 175.342 176.000 0.020 0.000 0.988 203 Q CA -0.117 55.692 55.803 0.010 0.000 0.911 203 Q CB 1.772 30.539 28.738 0.049 0.000 1.258 203 Q HN 0.231 nan 8.270 nan 0.000 0.475 204 T N 1.101 115.683 114.554 0.046 0.000 2.762 204 T HA 0.491 4.841 4.350 0.001 0.000 0.303 204 T C -0.860 173.929 174.700 0.149 0.000 0.977 204 T CA -0.546 61.597 62.100 0.072 0.000 0.961 204 T CB -0.256 68.640 68.868 0.047 0.000 0.944 204 T HN 0.334 nan 8.240 nan 0.000 0.481 205 V N 5.331 125.393 119.914 0.247 0.000 2.743 205 V HA 0.704 4.824 4.120 0.001 0.000 0.301 205 V C 0.787 177.061 176.094 0.300 0.000 1.057 205 V CA -0.459 62.024 62.300 0.304 0.000 1.006 205 V CB 1.813 33.867 31.823 0.385 0.000 1.024 205 V HN 1.013 nan 8.190 nan 0.000 0.473 209 S N 2.291 117.765 115.700 -0.378 0.000 2.659 209 S HA 0.700 5.171 4.470 0.001 0.000 0.312 209 S C -0.835 173.624 174.600 -0.235 0.000 1.114 209 S CA -0.320 57.738 58.200 -0.237 0.000 1.063 209 S CB 1.075 64.185 63.200 -0.149 0.000 0.996 209 S HN 1.347 nan 8.310 nan 0.000 0.478 210 V N 5.100 124.889 119.914 -0.209 0.000 2.364 210 V HA 0.669 4.790 4.120 0.001 0.000 0.272 210 V C 0.721 176.736 176.094 -0.132 0.000 1.036 210 V CA -0.263 61.922 62.300 -0.191 0.000 0.880 210 V CB 0.629 32.322 31.823 -0.216 0.000 0.991 210 V HN 1.027 nan 8.190 nan 0.000 0.460 211 A N 4.348 127.106 122.820 -0.103 0.000 2.293 211 A HA 0.743 5.064 4.320 0.001 0.000 0.302 211 A C 0.013 177.599 177.584 0.004 0.000 1.119 211 A CA -0.248 51.759 52.037 -0.050 0.000 0.823 211 A CB 0.543 19.513 19.000 -0.049 0.000 1.097 211 A HN 0.985 nan 8.150 nan 0.000 0.491 212 H N 2.192 121.208 119.070 -0.091 0.000 3.287 212 H HA 0.169 4.725 4.556 0.001 0.000 0.279 212 H C -2.701 172.613 175.328 -0.023 0.000 1.357 212 H CA -0.610 55.397 56.048 -0.069 0.000 1.444 212 H CB 0.816 30.521 29.762 -0.094 0.000 2.345 212 H HN 0.376 nan 8.280 nan 0.000 0.651 213 P HA -0.085 nan 4.420 nan 0.000 0.219 213 P C 1.555 178.835 177.300 -0.034 0.000 1.146 213 P CA 1.863 64.948 63.100 -0.025 0.000 0.808 213 P CB 0.126 31.801 31.700 -0.042 0.000 0.779 214 A N 0.086 122.824 122.820 -0.138 0.000 1.948 214 A HA -0.220 4.100 4.320 0.001 0.000 0.220 214 A C 2.147 179.761 177.584 0.049 0.000 1.177 214 A CA 2.498 54.488 52.037 -0.078 0.000 0.636 214 A CB -1.344 17.556 19.000 -0.166 0.000 0.815 214 A HN 0.383 nan 8.150 nan 0.000 0.449 215 S N -2.734 113.060 115.700 0.158 0.000 2.539 215 S HA 0.308 4.778 4.470 0.001 0.000 0.221 215 S C 0.940 175.617 174.600 0.129 0.000 0.987 215 S CA 1.021 59.333 58.200 0.187 0.000 0.929 215 S CB 0.225 63.588 63.200 0.272 0.000 0.832 215 S HN 1.650 nan 8.310 nan 0.000 0.492 216 S N 1.255 117.019 115.700 0.107 0.000 2.156 216 S HA -0.274 4.196 4.470 0.001 0.000 0.234 216 S C 0.649 175.285 174.600 0.059 0.000 1.141 216 S CA 1.833 60.069 58.200 0.061 0.000 1.592 216 S CB -2.889 60.335 63.200 0.040 0.000 2.054 216 S HN 1.594 nan 8.310 nan 0.000 0.586 217 T N 0.753 115.352 114.554 0.074 0.000 2.937 217 T HA 0.471 4.822 4.350 0.001 0.000 0.316 217 T C 0.083 174.794 174.700 0.019 0.000 1.079 217 T CA 0.783 62.903 62.100 0.034 0.000 1.131 217 T CB 1.038 69.916 68.868 0.016 0.000 1.000 217 T HN 0.660 nan 8.240 nan 0.000 0.549 218 T N 2.254 116.800 114.554 -0.014 0.000 3.237 218 T HA 0.530 4.880 4.350 0.001 0.000 0.319 218 T C -0.898 173.770 174.700 -0.053 0.000 1.037 218 T CA -0.839 61.239 62.100 -0.037 0.000 1.048 218 T CB 1.255 70.106 68.868 -0.030 0.000 1.081 218 T HN 0.930 nan 8.240 nan 0.000 0.455 219 V N 0.871 120.737 119.914 -0.080 0.000 2.524 219 V HA 0.593 4.714 4.120 0.001 0.000 0.297 219 V C -1.175 174.857 176.094 -0.103 0.000 1.035 219 V CA -1.300 60.952 62.300 -0.081 0.000 0.867 219 V CB 1.680 33.454 31.823 -0.081 0.000 1.004 219 V HN 0.822 nan 8.190 nan 0.000 0.426 220 D N 3.260 123.609 120.400 -0.085 0.000 2.249 220 D HA 0.583 5.223 4.640 0.001 0.000 0.246 220 D C -0.276 175.982 176.300 -0.070 0.000 1.114 220 D CA -0.503 53.438 54.000 -0.100 0.000 0.854 220 D CB 1.557 42.310 40.800 -0.079 0.000 1.132 220 D HN 0.306 nan 8.370 nan 0.000 0.461 221 K N 1.586 121.935 120.400 -0.086 0.000 2.143 221 K HA 0.322 4.642 4.320 0.001 0.000 0.272 221 K C -0.286 176.330 176.600 0.027 0.000 1.001 221 K CA -0.639 55.636 56.287 -0.019 0.000 0.915 221 K CB 0.926 33.422 32.500 -0.006 0.000 1.047 221 K HN 0.177 nan 8.250 nan 0.000 0.458 222 K N 3.608 124.049 120.400 0.068 0.000 2.159 222 K HA 0.381 4.702 4.320 0.001 0.000 0.266 222 K C -0.556 176.138 176.600 0.157 0.000 0.975 222 K CA -0.560 55.789 56.287 0.104 0.000 0.865 222 K CB 0.776 33.321 32.500 0.076 0.000 1.087 222 K HN 0.457 nan 8.250 nan 0.000 0.446 227 P HA 0.049 nan 4.420 nan 0.000 0.273 227 P C 0.117 177.478 177.300 0.102 0.000 1.252 227 P CA 0.035 63.157 63.100 0.037 0.000 0.809 227 P CB 0.318 31.907 31.700 -0.186 0.000 1.017 228 R N 0.000 120.574 120.500 0.123 0.000 2.786 228 R HA 0.000 4.341 4.340 0.001 0.000 0.208 228 R CA 0.000 56.153 56.100 0.087 0.000 0.921 228 R CB 0.000 30.328 30.300 0.046 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535