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 1klu_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 D N 0.490 120.887 120.400 -0.005 0.000 2.428 2 D HA 0.459 5.099 4.640 -0.000 0.000 0.221 2 D C 1.207 177.498 176.300 -0.014 0.000 1.123 2 D CA 0.138 54.133 54.000 -0.008 0.000 0.869 2 D CB 0.964 41.759 40.800 -0.008 0.000 1.032 2 D HN 0.477 nan 8.370 nan 0.000 0.506 3 T N 0.265 114.811 114.554 -0.014 0.000 3.182 3 T HA 0.283 4.633 4.350 -0.000 0.000 0.277 3 T C 0.712 175.394 174.700 -0.030 0.000 1.013 3 T CA -0.606 61.481 62.100 -0.022 0.000 0.900 3 T CB 0.061 68.921 68.868 -0.014 0.000 1.098 3 T HN 0.124 nan 8.240 nan 0.000 0.543 4 R N 3.185 123.668 120.500 -0.028 0.000 2.623 4 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 4 R C -2.214 174.028 176.300 -0.097 0.000 1.043 4 R CA -1.182 54.898 56.100 -0.033 0.000 1.083 4 R CB -0.310 29.984 30.300 -0.009 0.000 0.974 4 R HN 0.293 nan 8.270 nan 0.000 0.436 5 P HA 0.085 nan 4.420 nan 0.000 0.271 5 P C -0.804 176.140 177.300 -0.594 0.000 1.218 5 P CA -0.084 62.822 63.100 -0.323 0.000 0.780 5 P CB 0.823 32.354 31.700 -0.282 0.000 0.901 6 R N 1.892 122.013 120.500 -0.630 0.000 2.668 6 R HA 0.605 4.945 4.340 -0.000 0.000 0.279 6 R C -0.515 175.279 176.300 -0.843 0.000 0.976 6 R CA -0.600 55.154 56.100 -0.577 0.000 0.978 6 R CB 0.539 30.686 30.300 -0.256 0.000 1.133 6 R HN 0.436 nan 8.270 nan 0.000 0.484 7 F N 1.680 121.631 119.950 0.003 0.000 2.539 7 F HA 0.382 4.909 4.527 -0.000 0.000 0.328 7 F C -0.274 175.529 175.800 0.006 0.000 1.148 7 F CA -0.925 57.071 58.000 -0.008 0.000 0.940 7 F CB 1.358 40.424 39.000 0.111 0.000 1.194 7 F HN 0.165 nan 8.300 nan 0.000 0.438 8 L N 4.332 125.584 121.223 0.048 0.000 2.346 8 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 8 L C -1.614 175.389 176.870 0.221 0.000 1.007 8 L CA -0.676 54.220 54.840 0.093 0.000 0.818 8 L CB 2.046 44.099 42.059 -0.010 0.000 1.284 8 L HN 0.749 nan 8.230 nan 0.000 0.424 9 W N 6.188 127.537 121.300 0.082 0.000 2.900 9 W HA 0.497 5.156 4.660 -0.000 0.000 0.336 9 W C -1.788 174.785 176.519 0.090 0.000 1.064 9 W CA -0.513 56.914 57.345 0.135 0.000 1.237 9 W CB 1.980 31.550 29.460 0.183 0.000 1.391 9 W HN 0.591 nan 8.180 nan 0.000 0.468 10 Q N 4.118 123.637 119.800 -0.468 0.000 2.377 10 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 10 Q C -1.522 174.098 176.000 -0.633 0.000 1.077 10 Q CA -1.153 54.420 55.803 -0.382 0.000 0.820 10 Q CB 3.412 32.014 28.738 -0.226 0.000 1.347 10 Q HN 0.403 nan 8.270 nan 0.000 0.444 11 L N 1.816 122.834 121.223 -0.342 0.000 2.406 11 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 11 L C -1.766 174.936 176.870 -0.280 0.000 0.980 11 L CA -0.114 54.523 54.840 -0.338 0.000 0.831 11 L CB 1.502 43.470 42.059 -0.153 0.000 1.253 11 L HN 0.457 nan 8.230 nan 0.000 0.406 12 K N 5.287 125.468 120.400 -0.364 0.000 2.397 12 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 12 K C -1.628 174.775 176.600 -0.328 0.000 0.932 12 K CA -0.293 55.861 56.287 -0.223 0.000 0.795 12 K CB 2.066 34.506 32.500 -0.100 0.000 1.159 12 K HN 0.374 nan 8.250 nan 0.000 0.424 13 F N 2.063 122.064 119.950 0.085 0.000 2.382 13 F HA 0.245 4.772 4.527 -0.000 0.000 0.361 13 F C 0.066 175.965 175.800 0.164 0.000 1.109 13 F CA -0.712 57.368 58.000 0.133 0.000 1.031 13 F CB 1.406 40.495 39.000 0.149 0.000 1.234 13 F HN 0.317 nan 8.300 nan 0.000 0.445 14 E N 2.782 123.141 120.200 0.264 0.000 2.134 14 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 14 E C -1.105 175.559 176.600 0.107 0.000 0.959 14 E CA -0.626 55.850 56.400 0.126 0.000 0.783 14 E CB 1.369 31.136 29.700 0.112 0.000 1.095 14 E HN 0.451 nan 8.360 nan 0.000 0.399 15 c N 4.064 122.636 118.600 -0.047 0.000 2.239 15 c HA 0.260 4.830 4.570 -0.000 0.000 0.325 15 c C -0.035 173.736 174.090 -0.532 0.000 1.231 15 c CA -0.678 55.515 56.329 -0.228 0.000 1.652 15 c CB -0.633 41.736 42.510 -0.236 0.000 2.284 15 c HN 0.676 nan 8.230 nan 0.000 0.499 16 H N 2.739 121.537 119.070 -0.454 0.000 2.488 16 H HA 0.383 4.939 4.556 -0.000 0.000 0.322 16 H C -0.866 174.024 175.328 -0.729 0.000 1.078 16 H CA 0.077 55.858 56.048 -0.445 0.000 1.260 16 H CB 1.034 30.693 29.762 -0.172 0.000 1.425 16 H HN 0.514 nan 8.280 nan 0.000 0.471 17 F N 3.074 122.805 119.950 -0.364 0.000 2.458 17 F HA 0.337 4.864 4.527 -0.000 0.000 0.336 17 F C -0.443 174.990 175.800 -0.612 0.000 1.114 17 F CA -0.798 56.998 58.000 -0.339 0.000 0.987 17 F CB 1.057 39.934 39.000 -0.205 0.000 1.130 17 F HN 0.329 nan 8.300 nan 0.000 0.458 18 F N 2.377 122.410 119.950 0.139 0.000 2.499 18 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 18 F C 0.353 176.179 175.800 0.043 0.000 1.138 18 F CA -1.296 56.751 58.000 0.078 0.000 0.945 18 F CB 1.264 40.288 39.000 0.039 0.000 1.181 18 F HN 0.594 nan 8.300 nan 0.000 0.435 19 N N 2.597 121.393 118.700 0.159 0.000 2.771 19 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 19 N C 0.605 176.128 175.510 0.023 0.000 1.069 19 N CA 1.131 54.233 53.050 0.086 0.000 0.688 19 N CB -0.708 37.832 38.487 0.088 0.000 0.928 19 N HN 1.246 nan 8.380 nan 0.000 0.551 20 G N 0.163 108.950 108.800 -0.023 0.000 2.557 20 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.292 20 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.292 20 G C 0.485 175.116 174.900 -0.448 0.000 1.162 20 G CA 1.162 46.122 45.100 -0.234 0.000 0.964 20 G HN 1.045 nan 8.290 nan 0.000 0.541 21 T N 0.704 115.032 114.554 -0.377 0.000 3.243 21 T HA 0.445 4.795 4.350 -0.000 0.000 0.264 21 T C 1.357 176.036 174.700 -0.035 0.000 1.000 21 T CA 1.218 63.186 62.100 -0.219 0.000 0.901 21 T CB -0.127 68.602 68.868 -0.231 0.000 1.083 21 T HN 0.532 nan 8.240 nan 0.000 0.559 22 E N 1.160 121.361 120.200 0.002 0.000 2.060 22 E HA 0.090 4.440 4.350 -0.000 0.000 0.189 22 E C 1.016 177.653 176.600 0.062 0.000 0.974 22 E CA 0.266 56.686 56.400 0.034 0.000 0.808 22 E CB 0.385 30.109 29.700 0.040 0.000 0.768 22 E HN 0.353 nan 8.360 nan 0.000 0.453 23 R N 0.461 121.034 120.500 0.122 0.000 2.476 23 R HA 0.412 4.752 4.340 -0.000 0.000 0.305 23 R C -1.855 174.591 176.300 0.243 0.000 0.965 23 R CA -0.476 55.708 56.100 0.141 0.000 0.867 23 R CB 1.771 32.131 30.300 0.100 0.000 1.176 23 R HN -0.065 nan 8.270 nan 0.000 0.447 24 V N 4.303 124.294 119.914 0.130 0.000 2.789 24 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 24 V C -0.687 175.433 176.094 0.044 0.000 1.073 24 V CA -0.926 61.393 62.300 0.032 0.000 0.921 24 V CB 1.992 33.772 31.823 -0.071 0.000 1.009 24 V HN 0.773 nan 8.190 nan 0.000 0.426 25 R N 3.170 123.695 120.500 0.043 0.000 2.532 25 R HA 0.708 5.048 4.340 -0.000 0.000 0.297 25 R C -1.985 174.366 176.300 0.084 0.000 0.984 25 R CA -0.706 55.437 56.100 0.073 0.000 0.884 25 R CB 1.825 32.191 30.300 0.111 0.000 1.182 25 R HN 0.630 nan 8.270 nan 0.000 0.442 26 L N 5.203 126.496 121.223 0.116 0.000 2.282 26 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 26 L C -1.676 175.319 176.870 0.208 0.000 1.033 26 L CA -0.563 54.398 54.840 0.202 0.000 0.807 26 L CB 1.468 43.690 42.059 0.272 0.000 1.209 26 L HN 0.659 nan 8.230 nan 0.000 0.423 27 L N 5.138 126.503 121.223 0.237 0.000 2.353 27 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 27 L C -0.571 176.400 176.870 0.169 0.000 1.003 27 L CA -0.050 54.889 54.840 0.165 0.000 0.862 27 L CB 1.243 43.386 42.059 0.140 0.000 1.221 27 L HN 0.780 nan 8.230 nan 0.000 0.430 28 E N 5.834 126.133 120.200 0.165 0.000 2.146 28 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 28 E C -1.006 175.582 176.600 -0.020 0.000 0.989 28 E CA -0.629 55.788 56.400 0.028 0.000 0.799 28 E CB 0.694 30.465 29.700 0.118 0.000 1.088 28 E HN 0.640 nan 8.360 nan 0.000 0.397 29 R N 2.784 123.202 120.500 -0.137 0.000 2.673 29 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 29 R C -1.269 174.920 176.300 -0.184 0.000 0.991 29 R CA -0.843 55.208 56.100 -0.081 0.000 0.896 29 R CB 1.046 31.318 30.300 -0.047 0.000 1.201 29 R HN 0.344 nan 8.270 nan 0.000 0.457 30 C N 3.284 122.502 119.300 -0.137 0.000 2.351 30 C HA 0.633 5.093 4.460 -0.000 0.000 0.326 30 C C -0.240 174.516 174.990 -0.390 0.000 1.272 30 C CA -0.701 58.076 59.018 -0.401 0.000 1.650 30 C CB 0.589 28.214 27.740 -0.192 0.000 2.257 30 C HN 0.640 nan 8.230 nan 0.000 0.505 31 I N 3.545 123.766 120.570 -0.582 0.000 2.447 31 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 31 I C 0.163 176.173 176.117 -0.178 0.000 1.023 31 I CA -0.473 60.667 61.300 -0.267 0.000 1.083 31 I CB 0.538 38.427 38.000 -0.185 0.000 1.245 31 I HN 0.718 nan 8.210 nan 0.000 0.434 32 Y N 7.834 128.133 120.300 -0.002 0.000 2.540 32 Y HA -0.019 4.531 4.550 -0.000 0.000 0.240 32 Y C 1.646 177.650 175.900 0.173 0.000 1.003 32 Y CA 1.718 59.973 58.100 0.258 0.000 1.018 32 Y CB 0.044 38.682 38.460 0.296 0.000 1.043 32 Y HN 0.533 nan 8.280 nan 0.000 0.471 33 N N -0.332 118.163 118.700 -0.343 0.000 2.272 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 33 N C 1.161 176.602 175.510 -0.116 0.000 1.048 33 N CA 1.192 54.044 53.050 -0.331 0.000 0.912 33 N CB -0.421 37.849 38.487 -0.362 0.000 1.096 33 N HN 0.488 nan 8.380 nan 0.000 0.471 34 Q N 0.332 120.099 119.800 -0.055 0.000 2.139 34 Q HA 0.142 4.482 4.340 -0.000 0.000 0.219 34 Q C -0.844 175.160 176.000 0.006 0.000 0.805 34 Q CA -0.059 55.728 55.803 -0.026 0.000 1.024 34 Q CB 0.895 29.619 28.738 -0.022 0.000 1.163 34 Q HN 0.292 nan 8.270 nan 0.000 0.485 35 E N 1.492 121.717 120.200 0.041 0.000 2.092 35 E HA 0.099 4.449 4.350 -0.000 0.000 0.271 35 E C -1.087 175.558 176.600 0.074 0.000 0.919 35 E CA -0.237 56.208 56.400 0.074 0.000 0.760 35 E CB 1.013 30.789 29.700 0.127 0.000 1.106 35 E HN 0.160 nan 8.360 nan 0.000 0.408 36 E N 3.016 123.239 120.200 0.038 0.000 2.366 36 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 36 E C 0.200 176.839 176.600 0.065 0.000 1.015 36 E CA 0.280 56.694 56.400 0.023 0.000 0.906 36 E CB 0.719 30.426 29.700 0.012 0.000 0.979 36 E HN 0.607 nan 8.360 nan 0.000 0.443 37 S N 3.257 119.010 115.700 0.088 0.000 2.564 37 S HA 0.161 4.631 4.470 -0.000 0.000 0.231 37 S C 0.324 175.008 174.600 0.140 0.000 1.067 37 S CA -0.048 58.227 58.200 0.126 0.000 0.908 37 S CB 0.987 64.296 63.200 0.181 0.000 0.809 37 S HN 0.349 nan 8.310 nan 0.000 0.491 38 V N 1.914 121.934 119.914 0.177 0.000 3.147 38 V HA 0.788 4.908 4.120 -0.000 0.000 0.299 38 V C -2.085 174.181 176.094 0.287 0.000 1.302 38 V CA -1.006 61.447 62.300 0.256 0.000 1.015 38 V CB 2.310 34.339 31.823 0.344 0.000 1.086 38 V HN 0.822 nan 8.190 nan 0.000 0.437 39 R N 3.865 124.556 120.500 0.319 0.000 2.734 39 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 39 R C -2.199 174.232 176.300 0.217 0.000 1.021 39 R CA -0.740 55.508 56.100 0.245 0.000 0.893 39 R CB 1.782 32.140 30.300 0.097 0.000 1.244 39 R HN 0.704 nan 8.270 nan 0.000 0.464 40 F N 1.843 121.730 119.950 -0.106 0.000 2.460 40 F HA 0.401 4.928 4.527 -0.000 0.000 0.341 40 F C -1.252 174.445 175.800 -0.170 0.000 1.130 40 F CA -0.722 57.052 58.000 -0.377 0.000 0.962 40 F CB 1.769 40.236 39.000 -0.887 0.000 1.171 40 F HN 0.619 nan 8.300 nan 0.000 0.436 41 D N 3.511 123.463 120.400 -0.747 0.000 2.381 41 D HA 0.152 4.792 4.640 -0.000 0.000 0.235 41 D C 0.868 176.710 176.300 -0.763 0.000 1.068 41 D CA -0.059 53.648 54.000 -0.488 0.000 0.832 41 D CB 1.995 42.617 40.800 -0.296 0.000 1.101 41 D HN 0.602 nan 8.370 nan 0.000 0.515 42 S N 2.670 118.120 115.700 -0.416 0.000 2.440 42 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 42 S C 1.082 175.565 174.600 -0.196 0.000 1.010 42 S CA 0.732 58.795 58.200 -0.228 0.000 0.972 42 S CB 0.081 63.333 63.200 0.087 0.000 0.774 42 S HN 0.412 nan 8.310 nan 0.000 0.501 43 D N 1.079 121.363 120.400 -0.193 0.000 2.269 43 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 43 D C 1.857 178.059 176.300 -0.162 0.000 0.963 43 D CA 0.566 54.479 54.000 -0.144 0.000 0.864 43 D CB -0.048 40.673 40.800 -0.131 0.000 0.936 43 D HN 0.401 nan 8.370 nan 0.000 0.505 44 V N -0.881 118.886 119.914 -0.246 0.000 2.575 44 V HA 0.222 4.342 4.120 -0.000 0.000 0.242 44 V C 1.954 177.922 176.094 -0.211 0.000 1.045 44 V CA 1.199 63.370 62.300 -0.215 0.000 1.065 44 V CB -0.011 31.670 31.823 -0.237 0.000 0.717 44 V HN 0.335 nan 8.190 nan 0.000 0.467 45 G N 0.966 109.548 108.800 -0.363 0.000 2.194 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 45 G C 0.104 175.013 174.900 0.015 0.000 0.987 45 G CA 0.348 45.355 45.100 -0.155 0.000 0.635 45 G HN 0.720 nan 8.290 nan 0.000 0.520 46 E N -1.157 118.960 120.200 -0.138 0.000 2.445 46 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 46 E C -0.933 175.716 176.600 0.082 0.000 1.018 46 E CA -1.421 55.080 56.400 0.170 0.000 0.816 46 E CB 0.816 30.620 29.700 0.174 0.000 1.356 46 E HN 0.139 nan 8.360 nan 0.000 0.462 47 Y N 0.364 120.863 120.300 0.331 0.000 2.336 47 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 47 Y C 0.418 176.418 175.900 0.167 0.000 1.211 47 Y CA -0.096 58.188 58.100 0.308 0.000 1.346 47 Y CB 0.836 39.558 38.460 0.437 0.000 1.271 47 Y HN 0.160 nan 8.280 nan 0.000 0.538 48 R N 1.313 121.985 120.500 0.288 0.000 2.574 48 R HA 0.565 4.905 4.340 -0.000 0.000 0.288 48 R C -1.041 175.364 176.300 0.174 0.000 1.004 48 R CA -1.250 54.951 56.100 0.168 0.000 0.895 48 R CB 1.755 32.098 30.300 0.072 0.000 1.191 48 R HN 0.751 nan 8.270 nan 0.000 0.444 49 A N 2.008 124.906 122.820 0.130 0.000 2.440 49 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 49 A C 0.968 178.602 177.584 0.084 0.000 1.089 49 A CA -0.336 51.766 52.037 0.108 0.000 0.779 49 A CB 0.531 19.572 19.000 0.069 0.000 1.022 49 A HN 0.478 nan 8.150 nan 0.000 0.492 50 V N 1.707 121.672 119.914 0.085 0.000 2.949 50 V HA 0.077 4.196 4.120 -0.000 0.000 0.245 50 V C 1.265 177.391 176.094 0.053 0.000 1.086 50 V CA 1.865 64.203 62.300 0.063 0.000 1.097 50 V CB -0.523 31.337 31.823 0.062 0.000 0.762 50 V HN 1.082 nan 8.190 nan 0.000 0.470 51 T N -4.458 110.132 114.554 0.060 0.000 2.865 51 T HA 0.366 4.716 4.350 -0.000 0.000 0.294 51 T C 0.566 175.291 174.700 0.042 0.000 1.119 51 T CA -0.578 61.553 62.100 0.051 0.000 1.007 51 T CB 2.153 71.058 68.868 0.062 0.000 1.225 51 T HN -0.074 nan 8.240 nan 0.000 0.515 52 E N 0.194 120.412 120.200 0.030 0.000 2.130 52 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 52 E C 1.917 178.519 176.600 0.004 0.000 0.998 52 E CA 0.809 57.218 56.400 0.015 0.000 0.806 52 E CB -0.370 29.336 29.700 0.009 0.000 0.738 52 E HN 0.585 nan 8.360 nan 0.000 0.459 53 L N 0.288 121.519 121.223 0.014 0.000 2.043 53 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 53 L C 2.018 178.882 176.870 -0.009 0.000 1.075 53 L CA 1.817 56.654 54.840 -0.005 0.000 0.752 53 L CB -0.510 41.563 42.059 0.022 0.000 0.891 53 L HN 0.178 nan 8.230 nan 0.000 0.432 54 G N -1.505 107.312 108.800 0.029 0.000 2.985 54 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 54 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 54 G C 1.465 176.353 174.900 -0.020 0.000 1.165 54 G CA -0.189 44.928 45.100 0.028 0.000 0.776 54 G HN 0.303 nan 8.290 nan 0.000 0.541 55 R N 0.654 121.141 120.500 -0.022 0.000 2.091 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 55 R C -0.173 176.081 176.300 -0.077 0.000 1.136 55 R CA 1.635 57.718 56.100 -0.028 0.000 0.959 55 R CB -0.883 29.405 30.300 -0.019 0.000 0.856 55 R HN 0.302 nan 8.270 nan 0.000 0.437 56 P HA -0.128 nan 4.420 nan 0.000 0.217 56 P C 0.197 177.340 177.300 -0.262 0.000 1.150 56 P CA 1.272 64.275 63.100 -0.163 0.000 0.832 56 P CB 0.065 31.658 31.700 -0.179 0.000 0.787 57 D N -0.488 119.682 120.400 -0.383 0.000 2.103 57 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 57 D C 2.017 177.890 176.300 -0.712 0.000 0.978 57 D CA 1.388 54.881 54.000 -0.845 0.000 0.829 57 D CB -0.756 39.431 40.800 -1.022 0.000 0.981 57 D HN 0.061 nan 8.370 nan 0.000 0.464 58 A N 1.207 123.891 122.820 -0.228 0.000 1.933 58 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 58 A C 2.119 179.727 177.584 0.041 0.000 1.175 58 A CA 1.767 53.839 52.037 0.059 0.000 0.628 58 A CB -0.566 18.535 19.000 0.168 0.000 0.814 58 A HN 0.273 nan 8.150 nan 0.000 0.444 59 E N -1.660 118.526 120.200 -0.025 0.000 2.047 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 59 E C 1.887 178.508 176.600 0.035 0.000 0.987 59 E CA 1.391 57.800 56.400 0.016 0.000 0.799 59 E CB -0.347 29.352 29.700 -0.003 0.000 0.752 59 E HN 0.673 nan 8.360 nan 0.000 0.449 60 Y N 0.103 120.286 120.300 -0.195 0.000 2.163 60 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 60 Y C 1.779 177.660 175.900 -0.032 0.000 1.136 60 Y CA 1.623 59.618 58.100 -0.175 0.000 1.147 60 Y CB -0.508 37.755 38.460 -0.328 0.000 0.987 60 Y HN 0.201 nan 8.280 nan 0.000 0.509 61 W N 0.672 121.798 121.300 -0.290 0.000 2.388 61 W HA -0.147 4.513 4.660 -0.000 0.000 0.294 61 W C 1.959 178.367 176.519 -0.185 0.000 1.212 61 W CA 1.154 58.228 57.345 -0.450 0.000 1.271 61 W CB -1.387 27.566 29.460 -0.846 0.000 1.126 61 W HN 0.174 nan 8.180 nan 0.000 0.535 62 N N 0.119 118.930 118.700 0.185 0.000 2.453 62 N HA -0.121 4.618 4.740 -0.000 0.000 0.183 62 N C 1.759 177.333 175.510 0.106 0.000 1.041 62 N CA 1.533 54.710 53.050 0.212 0.000 0.900 62 N CB -0.492 38.124 38.487 0.216 0.000 0.961 62 N HN 0.126 nan 8.380 nan 0.000 0.443 63 S N -0.694 115.029 115.700 0.038 0.000 2.558 63 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 63 S C 0.673 175.263 174.600 -0.017 0.000 0.975 63 S CA -0.053 58.158 58.200 0.018 0.000 0.912 63 S CB 0.027 63.244 63.200 0.029 0.000 0.776 63 S HN 0.178 nan 8.310 nan 0.000 0.526 64 Q N 1.056 120.825 119.800 -0.052 0.000 2.571 64 Q HA 0.339 4.679 4.340 -0.000 0.000 0.222 64 Q C 0.185 176.181 176.000 -0.007 0.000 1.167 64 Q CA -0.551 55.214 55.803 -0.064 0.000 0.966 64 Q CB 1.085 29.739 28.738 -0.140 0.000 1.274 64 Q HN 0.087 nan 8.270 nan 0.000 0.552 65 K N 0.991 121.396 120.400 0.007 0.000 2.103 65 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 65 K C 0.942 177.545 176.600 0.005 0.000 1.048 65 K CA 1.404 57.702 56.287 0.019 0.000 0.930 65 K CB 0.148 32.660 32.500 0.020 0.000 0.716 65 K HN 0.466 nan 8.250 nan 0.000 0.444 66 D N -0.218 120.176 120.400 -0.011 0.000 2.117 66 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 66 D C 1.777 178.053 176.300 -0.041 0.000 0.982 66 D CA 0.669 54.655 54.000 -0.022 0.000 0.828 66 D CB -0.241 40.545 40.800 -0.024 0.000 0.967 66 D HN 0.042 nan 8.370 nan 0.000 0.464 67 L N 0.373 121.567 121.223 -0.049 0.000 2.012 67 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 67 L C 2.030 178.851 176.870 -0.081 0.000 1.073 67 L CA 1.399 56.194 54.840 -0.076 0.000 0.748 67 L CB -0.622 41.389 42.059 -0.081 0.000 0.891 67 L HN -0.033 nan 8.230 nan 0.000 0.431 68 L N -0.038 121.177 121.223 -0.014 0.000 2.012 68 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 68 L C 2.653 179.502 176.870 -0.035 0.000 1.073 68 L CA 2.155 56.996 54.840 0.002 0.000 0.748 68 L CB -0.995 41.124 42.059 0.100 0.000 0.891 68 L HN 0.555 nan 8.230 nan 0.000 0.431 69 E N -1.155 119.034 120.200 -0.018 0.000 2.110 69 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 69 E C 2.054 178.626 176.600 -0.046 0.000 0.988 69 E CA 1.142 57.534 56.400 -0.014 0.000 0.804 69 E CB 0.018 29.715 29.700 -0.006 0.000 0.745 69 E HN 0.603 nan 8.360 nan 0.000 0.458 70 Q N -0.307 119.445 119.800 -0.080 0.000 2.083 70 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 70 Q C 2.302 178.208 176.000 -0.157 0.000 0.969 70 Q CA 0.926 56.667 55.803 -0.103 0.000 0.838 70 Q CB -0.030 28.642 28.738 -0.111 0.000 0.900 70 Q HN 0.002 nan 8.270 nan 0.000 0.436 71 R N 0.981 121.319 120.500 -0.270 0.000 2.081 71 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 71 R C 2.009 178.147 176.300 -0.270 0.000 1.131 71 R CA 1.434 57.246 56.100 -0.479 0.000 0.960 71 R CB -0.135 29.508 30.300 -1.095 0.000 0.856 71 R HN 0.157 nan 8.270 nan 0.000 0.436 72 R N -0.884 119.555 120.500 -0.102 0.000 2.115 72 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 72 R C 1.949 178.290 176.300 0.069 0.000 1.111 72 R CA 1.354 57.521 56.100 0.112 0.000 0.976 72 R CB -0.215 30.160 30.300 0.125 0.000 0.870 72 R HN 0.187 nan 8.270 nan 0.000 0.445 73 A N 0.693 123.523 122.820 0.017 0.000 2.123 73 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 73 A C 2.201 179.810 177.584 0.042 0.000 1.152 73 A CA 0.886 52.939 52.037 0.026 0.000 0.728 73 A CB -0.214 18.789 19.000 0.006 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.464 74 A N -0.326 122.509 122.820 0.026 0.000 2.024 74 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 74 A C 2.195 179.880 177.584 0.168 0.000 1.164 74 A CA 1.650 53.732 52.037 0.075 0.000 0.643 74 A CB -0.980 18.013 19.000 -0.012 0.000 0.806 74 A HN 0.797 nan 8.150 nan 0.000 0.451 75 V N -0.004 119.993 119.914 0.138 0.000 2.469 75 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 75 V C 1.801 177.968 176.094 0.121 0.000 1.064 75 V CA 2.836 65.212 62.300 0.126 0.000 1.066 75 V CB -0.504 31.377 31.823 0.097 0.000 0.667 75 V HN 0.585 nan 8.190 nan 0.000 0.461 76 D N -0.401 120.066 120.400 0.113 0.000 2.355 76 D HA -0.046 4.594 4.640 -0.000 0.000 0.233 76 D C 2.291 178.674 176.300 0.138 0.000 0.997 76 D CA 1.990 56.056 54.000 0.111 0.000 0.920 76 D CB -0.693 40.154 40.800 0.079 0.000 1.063 76 D HN 0.638 nan 8.370 nan 0.000 0.465 77 T N -1.718 112.905 114.554 0.114 0.000 2.962 77 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 77 T C 1.828 176.631 174.700 0.172 0.000 1.088 77 T CA 0.902 63.059 62.100 0.095 0.000 1.127 77 T CB -0.202 68.682 68.868 0.028 0.000 0.883 77 T HN 0.151 nan 8.240 nan 0.000 0.493 78 Y N -0.218 120.126 120.300 0.073 0.000 2.569 78 Y HA 0.296 4.846 4.550 -0.000 0.000 0.278 78 Y C 2.495 178.512 175.900 0.195 0.000 1.130 78 Y CA -0.501 57.659 58.100 0.100 0.000 1.280 78 Y CB -0.275 38.180 38.460 -0.010 0.000 1.379 78 Y HN 0.222 nan 8.280 nan 0.000 0.508 79 c N 1.774 120.406 118.600 0.053 0.000 2.496 79 c HA -0.094 4.476 4.570 -0.000 0.000 0.281 79 c C 2.638 176.921 174.090 0.321 0.000 1.250 79 c CA 1.554 57.917 56.329 0.056 0.000 1.717 79 c CB -1.189 41.320 42.510 -0.000 0.000 2.082 79 c HN 0.518 nan 8.230 nan 0.000 0.472 80 R N -0.236 120.433 120.500 0.283 0.000 2.120 80 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 80 R C 2.074 178.491 176.300 0.195 0.000 1.123 80 R CA 1.742 58.001 56.100 0.264 0.000 0.975 80 R CB -0.616 29.783 30.300 0.166 0.000 0.866 80 R HN 0.736 nan 8.270 nan 0.000 0.446 81 H N 1.260 120.391 119.070 0.102 0.000 2.293 81 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 81 H C 1.688 177.040 175.328 0.041 0.000 1.082 81 H CA 1.882 57.970 56.048 0.067 0.000 1.308 81 H CB -0.083 29.716 29.762 0.062 0.000 1.375 81 H HN 0.051 nan 8.280 nan 0.000 0.495 82 N N -0.471 118.141 118.700 -0.147 0.000 2.244 82 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 82 N C 1.643 177.032 175.510 -0.201 0.000 1.016 82 N CA 1.110 54.026 53.050 -0.224 0.000 0.866 82 N CB -0.596 37.793 38.487 -0.163 0.000 0.980 82 N HN 0.469 nan 8.380 nan 0.000 0.430 83 Y N 1.230 121.376 120.300 -0.257 0.000 2.181 83 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 83 Y C 2.316 178.016 175.900 -0.334 0.000 1.146 83 Y CA 1.789 59.627 58.100 -0.437 0.000 1.164 83 Y CB -0.610 37.428 38.460 -0.703 0.000 0.982 83 Y HN 0.025 nan 8.280 nan 0.000 0.515 84 G N -0.826 107.955 108.800 -0.031 0.000 2.422 84 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 84 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 84 G C 1.662 176.462 174.900 -0.167 0.000 1.146 84 G CA 1.227 46.289 45.100 -0.063 0.000 0.769 84 G HN 0.361 nan 8.290 nan 0.000 0.547 85 V N 0.974 120.740 119.914 -0.247 0.000 2.379 85 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 85 V C 2.876 178.891 176.094 -0.132 0.000 1.044 85 V CA 2.049 64.243 62.300 -0.178 0.000 1.036 85 V CB -0.514 31.175 31.823 -0.223 0.000 0.664 85 V HN 0.442 nan 8.190 nan 0.000 0.453 86 G N -0.679 107.912 108.800 -0.348 0.000 2.887 86 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.211 86 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.211 86 G C 1.319 175.656 174.900 -0.937 0.000 1.152 86 G CA 0.593 45.220 45.100 -0.790 0.000 0.769 86 G HN 0.606 nan 8.290 nan 0.000 0.541 87 E N 1.925 121.707 120.200 -0.697 0.000 2.136 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 87 E C 2.426 178.775 176.600 -0.417 0.000 1.019 87 E CA 2.163 58.159 56.400 -0.673 0.000 0.819 87 E CB -0.371 28.972 29.700 -0.595 0.000 0.739 87 E HN 0.438 nan 8.360 nan 0.000 0.458 88 S N 0.145 115.684 115.700 -0.269 0.000 2.399 88 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 88 S C 1.630 176.216 174.600 -0.023 0.000 1.022 88 S CA 1.108 59.257 58.200 -0.085 0.000 0.983 88 S CB -0.708 62.511 63.200 0.032 0.000 0.803 88 S HN 0.571 nan 8.310 nan 0.000 0.480 89 F N 1.406 121.268 119.950 -0.148 0.000 2.661 89 F HA 0.510 5.037 4.527 -0.000 0.000 0.306 89 F C 1.398 177.085 175.800 -0.189 0.000 1.094 89 F CA -0.022 57.872 58.000 -0.176 0.000 1.254 89 F CB -0.401 38.468 39.000 -0.220 0.000 1.040 89 F HN 0.323 nan 8.300 nan 0.000 0.562 90 T N -3.332 110.968 114.554 -0.424 0.000 3.393 90 T HA 0.120 4.470 4.350 -0.000 0.000 0.231 90 T C 1.572 176.271 174.700 -0.001 0.000 0.983 90 T CA 0.885 62.886 62.100 -0.166 0.000 1.272 90 T CB -0.813 67.876 68.868 -0.298 0.000 1.214 90 T HN -0.054 nan 8.240 nan 0.000 0.368 91 V N 2.387 122.188 119.914 -0.189 0.000 2.380 91 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 91 V C 2.530 178.611 176.094 -0.022 0.000 1.063 91 V CA 2.145 64.370 62.300 -0.125 0.000 1.055 91 V CB -0.955 30.690 31.823 -0.297 0.000 0.657 91 V HN 0.550 nan 8.190 nan 0.000 0.455 92 Q N -1.027 118.746 119.800 -0.045 0.000 2.360 92 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 92 Q C 1.109 177.152 176.000 0.071 0.000 0.915 92 Q CA -0.202 55.606 55.803 0.009 0.000 0.943 92 Q CB 0.216 28.942 28.738 -0.021 0.000 1.064 92 Q HN 0.520 nan 8.270 nan 0.000 0.511 93 R N 1.243 121.815 120.500 0.120 0.000 2.537 93 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 93 R C -0.781 175.703 176.300 0.306 0.000 1.058 93 R CA 0.514 56.706 56.100 0.155 0.000 1.057 93 R CB 0.438 30.769 30.300 0.051 0.000 0.973 93 R HN -0.043 nan 8.270 nan 0.000 0.438 94 R N 2.709 123.357 120.500 0.246 0.000 2.522 94 R HA 0.368 4.708 4.340 -0.000 0.000 0.283 94 R C -1.709 174.753 176.300 0.270 0.000 1.074 94 R CA -0.665 55.616 56.100 0.302 0.000 0.925 94 R CB 2.472 32.893 30.300 0.201 0.000 1.205 94 R HN 0.324 nan 8.270 nan 0.000 0.436 95 V N 2.330 122.458 119.914 0.355 0.000 2.482 95 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 95 V C -0.115 176.114 176.094 0.224 0.000 1.026 95 V CA -0.828 61.626 62.300 0.256 0.000 0.856 95 V CB 1.646 33.627 31.823 0.263 0.000 1.001 95 V HN 0.715 nan 8.190 nan 0.000 0.424 96 E N 7.083 127.368 120.200 0.141 0.000 2.414 96 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 96 E C -2.172 174.443 176.600 0.026 0.000 1.000 96 E CA -1.272 55.165 56.400 0.062 0.000 0.914 96 E CB 1.075 30.809 29.700 0.057 0.000 0.948 96 E HN 0.440 nan 8.360 nan 0.000 0.444 97 P HA 0.067 nan 4.420 nan 0.000 0.275 97 P C -1.225 176.077 177.300 0.004 0.000 1.228 97 P CA -0.108 62.976 63.100 -0.027 0.000 0.786 97 P CB 0.755 32.261 31.700 -0.324 0.000 0.927 98 K N 2.098 122.538 120.400 0.066 0.000 2.234 98 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 98 K C -1.152 175.476 176.600 0.046 0.000 1.038 98 K CA -0.632 55.688 56.287 0.055 0.000 0.888 98 K CB 0.528 33.074 32.500 0.078 0.000 1.091 98 K HN 0.202 nan 8.250 nan 0.000 0.467 99 V N 3.346 123.272 119.914 0.020 0.000 2.448 99 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 99 V C -0.225 175.899 176.094 0.051 0.000 1.025 99 V CA -0.745 61.561 62.300 0.010 0.000 0.859 99 V CB 1.566 33.359 31.823 -0.049 0.000 0.988 99 V HN 0.900 nan 8.190 nan 0.000 0.431 100 T N 3.734 118.343 114.554 0.092 0.000 2.916 100 T HA 0.717 5.067 4.350 -0.000 0.000 0.305 100 T C -1.478 173.329 174.700 0.179 0.000 1.119 100 T CA -0.298 61.900 62.100 0.164 0.000 1.008 100 T CB 1.805 70.812 68.868 0.231 0.000 1.129 100 T HN 0.378 nan 8.240 nan 0.000 0.480 101 V N 5.895 125.945 119.914 0.226 0.000 2.540 101 V HA 0.801 4.921 4.120 -0.000 0.000 0.302 101 V C -1.224 175.064 176.094 0.324 0.000 1.035 101 V CA -0.613 61.796 62.300 0.183 0.000 0.873 101 V CB 1.173 33.147 31.823 0.251 0.000 0.992 101 V HN 0.941 nan 8.190 nan 0.000 0.428 102 Y N 3.701 124.068 120.300 0.111 0.000 2.656 102 Y HA 0.801 5.351 4.550 -0.000 0.000 0.334 102 Y C -3.149 172.637 175.900 -0.189 0.000 1.179 102 Y CA -3.007 55.111 58.100 0.030 0.000 1.050 102 Y CB 1.508 40.014 38.460 0.076 0.000 1.308 102 Y HN 0.408 nan 8.280 nan 0.000 0.456 103 P HA 0.119 nan 4.420 nan 0.000 0.279 103 P C -0.071 177.216 177.300 -0.022 0.000 1.239 103 P CA -0.061 62.870 63.100 -0.282 0.000 0.789 103 P CB 1.952 33.471 31.700 -0.301 0.000 0.933 104 S N 2.189 117.828 115.700 -0.102 0.000 2.576 104 S HA 0.010 4.480 4.470 -0.000 0.000 0.272 104 S C 0.801 175.420 174.600 0.031 0.000 1.352 104 S CA 0.048 58.246 58.200 -0.003 0.000 1.021 104 S CB -0.007 63.154 63.200 -0.064 0.000 0.887 104 S HN 0.271 nan 8.310 nan 0.000 0.542 105 K N 2.053 122.487 120.400 0.057 0.000 2.520 105 K HA 0.221 4.541 4.320 -0.000 0.000 0.205 105 K C 1.041 177.649 176.600 0.013 0.000 1.035 105 K CA 0.064 56.374 56.287 0.038 0.000 1.188 105 K CB 0.182 32.708 32.500 0.043 0.000 0.894 105 K HN 0.480 nan 8.250 nan 0.000 0.497 106 T N 0.260 114.811 114.554 -0.005 0.000 3.053 106 T HA -0.054 4.296 4.350 -0.000 0.000 0.236 106 T C -0.094 174.589 174.700 -0.027 0.000 0.996 106 T CA -0.146 61.943 62.100 -0.017 0.000 1.185 106 T CB 0.151 69.003 68.868 -0.027 0.000 0.892 106 T HN 0.136 nan 8.240 nan 0.000 0.432 107 Q N 1.677 121.453 119.800 -0.041 0.000 2.386 107 Q HA -0.160 4.179 4.340 -0.000 0.000 0.361 107 Q C -1.624 174.348 176.000 -0.048 0.000 1.325 107 Q CA 0.443 56.219 55.803 -0.045 0.000 1.097 107 Q CB -1.523 27.200 28.738 -0.024 0.000 1.303 107 Q HN 0.483 nan 8.270 nan 0.000 0.377 108 P HA -0.209 nan 4.420 nan 0.000 0.208 108 P C 1.122 178.368 177.300 -0.090 0.000 1.180 108 P CA 1.484 64.537 63.100 -0.078 0.000 0.935 108 P CB -0.208 31.430 31.700 -0.103 0.000 0.785 109 L N -1.941 119.190 121.223 -0.153 0.000 2.650 109 L HA 0.267 4.607 4.340 -0.000 0.000 0.239 109 L C 0.400 177.219 176.870 -0.085 0.000 1.412 109 L CA -0.468 54.241 54.840 -0.218 0.000 1.219 109 L CB -1.668 40.114 42.059 -0.462 0.000 1.534 109 L HN -0.135 nan 8.230 nan 0.000 0.430 110 Q N 0.429 120.220 119.800 -0.016 0.000 1.011 110 Q HA -0.314 4.026 4.340 -0.000 0.000 0.449 110 Q C 0.150 176.247 176.000 0.161 0.000 1.034 110 Q CA 1.846 57.646 55.803 -0.005 0.000 0.419 110 Q CB -0.642 28.016 28.738 -0.134 0.000 5.307 110 Q HN 0.793 nan 8.270 nan 0.000 0.487 111 H N 0.679 119.825 119.070 0.128 0.000 4.197 111 H HA -0.176 4.380 4.556 -0.000 0.000 0.235 111 H C 0.069 175.351 175.328 -0.078 0.000 0.536 111 H CA 0.729 56.806 56.048 0.047 0.000 1.232 111 H CB -1.154 28.604 29.762 -0.008 0.000 1.394 111 H HN 0.225 nan 8.280 nan 0.000 0.909 112 H N 0.864 119.984 119.070 0.083 0.000 2.932 112 H HA 0.266 4.822 4.556 -0.000 0.000 0.307 112 H C -0.601 174.707 175.328 -0.032 0.000 1.391 112 H CA -0.970 55.077 56.048 -0.000 0.000 1.130 112 H CB 2.059 31.801 29.762 -0.034 0.000 1.836 112 H HN 0.528 nan 8.280 nan 0.000 0.522 113 N N 1.482 120.193 118.700 0.018 0.000 2.905 113 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 113 N C -1.646 173.719 175.510 -0.241 0.000 1.199 113 N CA -0.227 52.764 53.050 -0.099 0.000 0.911 113 N CB 1.813 40.237 38.487 -0.104 0.000 1.550 113 N HN 0.377 nan 8.380 nan 0.000 0.599 114 L N 4.860 125.945 121.223 -0.230 0.000 2.290 114 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 114 L C -0.498 176.130 176.870 -0.404 0.000 1.078 114 L CA -0.354 54.303 54.840 -0.305 0.000 0.815 114 L CB 0.700 42.633 42.059 -0.209 0.000 1.162 114 L HN 0.488 nan 8.230 nan 0.000 0.435 115 L N 5.274 126.162 121.223 -0.558 0.000 2.343 115 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 115 L C -0.477 176.184 176.870 -0.349 0.000 1.056 115 L CA -0.780 53.709 54.840 -0.584 0.000 0.804 115 L CB 1.932 43.495 42.059 -0.827 0.000 1.203 115 L HN 0.303 nan 8.230 nan 0.000 0.440 116 V N 1.498 121.222 119.914 -0.316 0.000 2.448 116 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 116 V C -0.496 175.481 176.094 -0.195 0.000 1.025 116 V CA -0.592 61.531 62.300 -0.295 0.000 0.859 116 V CB 1.811 33.247 31.823 -0.645 0.000 0.988 116 V HN 0.865 nan 8.190 nan 0.000 0.431 117 c N 5.044 123.680 118.600 0.059 0.000 2.239 117 c HA 0.623 5.193 4.570 -0.000 0.000 0.323 117 c C 0.706 174.769 174.090 -0.045 0.000 1.205 117 c CA -0.314 55.999 56.329 -0.027 0.000 1.584 117 c CB -0.054 42.347 42.510 -0.182 0.000 2.201 117 c HN 0.922 nan 8.230 nan 0.000 0.475 118 S N 4.490 120.177 115.700 -0.021 0.000 2.475 118 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 118 S C -0.641 174.001 174.600 0.070 0.000 1.198 118 S CA -0.366 57.882 58.200 0.079 0.000 1.063 118 S CB 0.546 63.881 63.200 0.224 0.000 0.972 118 S HN 0.712 nan 8.310 nan 0.000 0.486 119 V N 5.530 125.495 119.914 0.084 0.000 2.409 119 V HA 0.641 4.761 4.120 -0.000 0.000 0.290 119 V C -0.137 176.123 176.094 0.277 0.000 1.017 119 V CA -0.578 61.762 62.300 0.067 0.000 0.841 119 V CB 1.106 32.868 31.823 -0.102 0.000 1.003 119 V HN 0.981 nan 8.190 nan 0.000 0.426 120 S N 2.271 118.144 115.700 0.288 0.000 2.661 120 S HA 0.836 5.306 4.470 -0.000 0.000 0.285 120 S C 0.688 175.478 174.600 0.316 0.000 1.138 120 S CA -0.048 58.350 58.200 0.330 0.000 0.855 120 S CB 1.864 65.172 63.200 0.181 0.000 1.136 120 S HN 2.180 nan 8.310 nan 0.000 0.484 121 G N 0.355 109.259 108.800 0.173 0.000 2.168 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 121 G C -0.171 174.839 174.900 0.185 0.000 0.997 121 G CA 0.792 45.968 45.100 0.127 0.000 0.708 121 G HN 1.506 nan 8.290 nan 0.000 0.520 122 F N -1.557 118.457 119.950 0.107 0.000 2.380 122 F HA 0.880 5.407 4.527 -0.000 0.000 0.319 122 F C -0.143 175.857 175.800 0.334 0.000 1.113 122 F CA -2.804 55.236 58.000 0.066 0.000 1.056 122 F CB 0.946 39.774 39.000 -0.286 0.000 1.289 122 F HN 0.182 nan 8.300 nan 0.000 0.515 123 Y N 1.465 122.017 120.300 0.421 0.000 2.474 123 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 123 Y C -2.917 173.279 175.900 0.494 0.000 1.160 123 Y CA -2.284 56.075 58.100 0.430 0.000 1.056 123 Y CB 1.996 40.683 38.460 0.379 0.000 1.330 123 Y HN 0.541 nan 8.280 nan 0.000 0.447 124 P HA 0.163 nan 4.420 nan 0.000 0.286 124 P C 0.389 177.310 177.300 -0.631 0.000 1.293 124 P CA 0.605 63.129 63.100 -0.961 0.000 0.770 124 P CB 0.963 32.284 31.700 -0.631 0.000 1.206 125 G N -0.691 107.382 108.800 -1.211 0.000 2.448 125 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.218 125 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.218 125 G C 0.922 175.580 174.900 -0.403 0.000 1.135 125 G CA 0.351 44.621 45.100 -1.382 0.000 0.784 125 G HN 0.598 nan 8.290 nan 0.000 0.543 126 S N 0.556 116.064 115.700 -0.319 0.000 2.515 126 S HA 0.391 4.861 4.470 -0.000 0.000 0.285 126 S C -0.444 174.099 174.600 -0.094 0.000 1.265 126 S CA -0.138 57.955 58.200 -0.179 0.000 1.079 126 S CB 0.040 63.125 63.200 -0.192 0.000 0.877 126 S HN 0.199 nan 8.310 nan 0.000 0.493 127 I N 3.897 124.441 120.570 -0.044 0.000 2.828 127 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 127 I C -1.504 174.573 176.117 -0.067 0.000 1.459 127 I CA -0.566 60.706 61.300 -0.046 0.000 1.015 127 I CB 2.288 40.193 38.000 -0.159 0.000 1.345 127 I HN 0.700 nan 8.210 nan 0.000 0.449 128 E N 5.814 125.971 120.200 -0.072 0.000 2.199 128 E HA 0.598 4.948 4.350 -0.000 0.000 0.265 128 E C -1.338 175.221 176.600 -0.068 0.000 0.882 128 E CA -0.768 55.601 56.400 -0.051 0.000 0.759 128 E CB 3.002 32.686 29.700 -0.027 0.000 1.148 128 E HN 0.293 nan 8.360 nan 0.000 0.412 129 V N 3.804 123.680 119.914 -0.063 0.000 2.407 129 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 129 V C -0.231 175.826 176.094 -0.062 0.000 1.018 129 V CA -0.750 61.493 62.300 -0.095 0.000 0.842 129 V CB 1.217 32.967 31.823 -0.122 0.000 0.996 129 V HN 0.591 nan 8.190 nan 0.000 0.426 130 R N 2.716 123.193 120.500 -0.039 0.000 2.740 130 R HA 0.565 4.905 4.340 -0.000 0.000 0.282 130 R C -1.635 174.666 176.300 0.002 0.000 0.969 130 R CA -0.635 55.464 56.100 -0.003 0.000 0.918 130 R CB 2.553 32.882 30.300 0.048 0.000 1.175 130 R HN 0.597 nan 8.270 nan 0.000 0.464 131 W N 1.491 122.746 121.300 -0.076 0.000 2.570 131 W HA 0.482 5.142 4.660 -0.000 0.000 0.337 131 W C -0.724 175.703 176.519 -0.153 0.000 1.067 131 W CA -0.260 57.107 57.345 0.037 0.000 1.229 131 W CB 1.173 30.637 29.460 0.006 0.000 1.355 131 W HN 0.330 nan 8.180 nan 0.000 0.555 132 F N 1.541 121.750 119.950 0.432 0.000 2.588 132 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 132 F C -0.159 175.812 175.800 0.285 0.000 1.069 132 F CA -1.498 56.661 58.000 0.266 0.000 0.931 132 F CB 2.092 41.179 39.000 0.145 0.000 1.260 132 F HN 0.113 nan 8.300 nan 0.000 0.465 133 R N 2.462 123.147 120.500 0.309 0.000 2.412 133 R HA 0.353 4.693 4.340 -0.000 0.000 0.304 133 R C -0.650 175.655 176.300 0.007 0.000 1.066 133 R CA -0.263 55.871 56.100 0.057 0.000 0.923 133 R CB 0.142 30.473 30.300 0.052 0.000 1.156 133 R HN 0.819 nan 8.270 nan 0.000 0.513 134 N N 3.119 121.795 118.700 -0.040 0.000 2.754 134 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 134 N C 0.523 176.056 175.510 0.037 0.000 1.093 134 N CA 1.513 54.548 53.050 -0.025 0.000 0.699 134 N CB -1.079 37.375 38.487 -0.055 0.000 1.016 134 N HN 1.080 nan 8.380 nan 0.000 0.552 135 G N -0.731 108.126 108.800 0.095 0.000 2.213 135 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.236 135 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.236 135 G C -0.172 174.870 174.900 0.237 0.000 0.991 135 G CA 0.572 45.732 45.100 0.100 0.000 0.629 135 G HN 0.739 nan 8.290 nan 0.000 0.517 136 Q N 0.519 120.477 119.800 0.263 0.000 2.274 136 Q HA 0.697 5.037 4.340 -0.000 0.000 0.260 136 Q C -0.331 175.804 176.000 0.224 0.000 0.974 136 Q CA -0.804 55.150 55.803 0.250 0.000 0.876 136 Q CB 2.143 30.950 28.738 0.114 0.000 1.297 136 Q HN 0.393 nan 8.270 nan 0.000 0.446 137 E N 1.764 121.967 120.200 0.005 0.000 2.392 137 E HA -0.002 4.348 4.350 -0.000 0.000 0.264 137 E C -0.666 175.799 176.600 -0.225 0.000 1.024 137 E CA -0.156 55.929 56.400 -0.525 0.000 0.903 137 E CB 0.754 30.084 29.700 -0.616 0.000 0.963 137 E HN 0.433 nan 8.360 nan 0.000 0.432 138 E N 3.812 123.883 120.200 -0.215 0.000 2.115 138 E HA 0.076 4.426 4.350 -0.000 0.000 0.282 138 E C 0.111 176.667 176.600 -0.072 0.000 0.987 138 E CA -0.378 55.985 56.400 -0.062 0.000 0.797 138 E CB 1.478 31.191 29.700 0.021 0.000 1.086 138 E HN 0.397 nan 8.360 nan 0.000 0.397 139 K N 0.968 121.338 120.400 -0.051 0.000 2.121 139 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 139 K C 0.905 177.488 176.600 -0.028 0.000 1.041 139 K CA 0.369 56.632 56.287 -0.040 0.000 0.969 139 K CB 0.096 32.577 32.500 -0.032 0.000 0.799 139 K HN 0.442 nan 8.250 nan 0.000 0.456 140 A N -0.459 122.345 122.820 -0.027 0.000 2.252 140 A HA 0.546 4.866 4.320 -0.000 0.000 0.305 140 A C 1.013 178.569 177.584 -0.046 0.000 1.097 140 A CA 0.341 52.361 52.037 -0.028 0.000 0.849 140 A CB 0.348 19.335 19.000 -0.021 0.000 1.142 140 A HN 0.451 nan 8.150 nan 0.000 0.499 141 G N -1.339 107.429 108.800 -0.053 0.000 2.267 141 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 141 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 141 G C 0.310 175.144 174.900 -0.110 0.000 0.998 141 G CA 0.330 45.378 45.100 -0.086 0.000 0.620 141 G HN 1.441 nan 8.290 nan 0.000 0.529 142 V N 1.041 120.911 119.914 -0.072 0.000 2.530 142 V HA 0.575 4.695 4.120 -0.000 0.000 0.282 142 V C 0.491 176.577 176.094 -0.012 0.000 1.048 142 V CA -0.263 62.016 62.300 -0.036 0.000 0.997 142 V CB 1.634 33.481 31.823 0.041 0.000 0.987 142 V HN 0.406 nan 8.190 nan 0.000 0.477 143 V N 3.721 123.634 119.914 -0.001 0.000 2.668 143 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 143 V C -0.226 175.888 176.094 0.033 0.000 1.071 143 V CA -0.319 61.984 62.300 0.005 0.000 0.894 143 V CB 2.174 33.984 31.823 -0.021 0.000 1.008 143 V HN 0.877 nan 8.190 nan 0.000 0.425 144 S N 2.103 117.825 115.700 0.037 0.000 2.537 144 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 144 S C 0.883 175.507 174.600 0.040 0.000 1.092 144 S CA 0.220 58.449 58.200 0.048 0.000 1.048 144 S CB 1.974 65.205 63.200 0.053 0.000 1.053 144 S HN 0.888 nan 8.310 nan 0.000 0.501 145 T N 2.778 117.361 114.554 0.048 0.000 3.113 145 T HA 0.408 4.758 4.350 -0.000 0.000 0.256 145 T C 0.798 175.529 174.700 0.051 0.000 1.131 145 T CA 1.263 63.389 62.100 0.045 0.000 1.074 145 T CB -1.174 67.725 68.868 0.050 0.000 0.944 145 T HN 1.567 nan 8.240 nan 0.000 0.516 146 G N 0.803 109.639 108.800 0.061 0.000 2.707 146 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 146 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 146 G C -0.980 173.979 174.900 0.099 0.000 1.315 146 G CA -0.485 44.655 45.100 0.067 0.000 0.832 146 G HN 0.509 nan 8.290 nan 0.000 0.573 147 L N 0.948 122.239 121.223 0.113 0.000 2.360 147 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 147 L C 0.326 177.295 176.870 0.166 0.000 1.121 147 L CA -0.576 54.367 54.840 0.173 0.000 0.845 147 L CB 0.500 42.657 42.059 0.163 0.000 1.143 147 L HN 0.502 nan 8.230 nan 0.000 0.452 148 I N 5.215 125.886 120.570 0.169 0.000 2.355 148 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 148 I C -0.025 176.085 176.117 -0.013 0.000 0.999 148 I CA -0.304 61.041 61.300 0.075 0.000 1.163 148 I CB 1.309 39.332 38.000 0.038 0.000 1.316 148 I HN 0.683 nan 8.210 nan 0.000 0.454 149 Q N 5.688 125.406 119.800 -0.136 0.000 2.322 149 Q HA 0.234 4.574 4.340 -0.000 0.000 0.256 149 Q C 0.428 176.181 176.000 -0.413 0.000 0.960 149 Q CA -0.298 55.158 55.803 -0.578 0.000 0.934 149 Q CB 0.883 29.354 28.738 -0.445 0.000 1.200 149 Q HN 0.425 nan 8.270 nan 0.000 0.435 150 N N 3.081 121.507 118.700 -0.457 0.000 2.515 150 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 150 N C 0.840 176.228 175.510 -0.203 0.000 1.109 150 N CA 0.917 53.816 53.050 -0.251 0.000 0.903 150 N CB 0.487 38.861 38.487 -0.188 0.000 0.969 150 N HN 0.921 nan 8.380 nan 0.000 0.450 151 G N 1.707 110.344 108.800 -0.273 0.000 2.179 151 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 151 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 151 G C 0.102 174.945 174.900 -0.095 0.000 0.977 151 G CA 0.616 45.606 45.100 -0.183 0.000 0.641 151 G HN 0.547 nan 8.290 nan 0.000 0.533 152 D N -1.807 118.553 120.400 -0.067 0.000 2.623 152 D HA 0.276 4.916 4.640 -0.000 0.000 0.252 152 D C 0.587 177.038 176.300 0.251 0.000 1.294 152 D CA -0.897 53.162 54.000 0.099 0.000 0.824 152 D CB -0.799 40.030 40.800 0.049 0.000 1.070 152 D HN 0.653 nan 8.370 nan 0.000 0.487 153 W N -0.242 120.994 121.300 -0.107 0.000 4.301 153 W HA -0.186 4.474 4.660 -0.000 0.000 0.360 153 W C -0.317 176.260 176.519 0.096 0.000 1.371 153 W CA 0.338 57.657 57.345 -0.043 0.000 0.781 153 W CB -2.511 26.822 29.460 -0.211 0.000 2.488 153 W HN 0.055 nan 8.180 nan 0.000 1.350 154 T N -0.074 114.506 114.554 0.045 0.000 2.900 154 T HA 0.730 5.080 4.350 -0.000 0.000 0.303 154 T C -0.847 173.633 174.700 -0.367 0.000 1.142 154 T CA -0.500 61.620 62.100 0.032 0.000 1.007 154 T CB 1.523 70.399 68.868 0.014 0.000 1.156 154 T HN -0.167 nan 8.240 nan 0.000 0.490 155 F N 1.548 121.203 119.950 -0.490 0.000 2.620 155 F HA 0.699 5.226 4.527 -0.000 0.000 0.320 155 F C 0.051 175.394 175.800 -0.763 0.000 1.069 155 F CA -0.797 56.776 58.000 -0.712 0.000 0.953 155 F CB 2.088 40.457 39.000 -1.052 0.000 1.322 155 F HN 0.517 nan 8.300 nan 0.000 0.479 156 Q N -0.322 119.412 119.800 -0.110 0.000 2.462 156 Q HA 0.792 5.132 4.340 -0.000 0.000 0.285 156 Q C -1.590 174.573 176.000 0.273 0.000 1.035 156 Q CA -0.966 54.940 55.803 0.172 0.000 0.799 156 Q CB 2.833 31.632 28.738 0.101 0.000 1.452 156 Q HN 0.674 nan 8.270 nan 0.000 0.404 157 T N 0.484 115.219 114.554 0.303 0.000 2.893 157 T HA 0.521 4.871 4.350 -0.000 0.000 0.337 157 T C -2.033 172.754 174.700 0.144 0.000 1.587 157 T CA -0.590 61.636 62.100 0.210 0.000 1.066 157 T CB 1.318 70.326 68.868 0.233 0.000 1.414 157 T HN 0.579 nan 8.240 nan 0.000 0.488 158 L N 3.184 124.469 121.223 0.103 0.000 2.381 158 L HA 0.767 5.107 4.340 -0.000 0.000 0.274 158 L C -0.884 176.030 176.870 0.073 0.000 0.988 158 L CA -1.114 53.771 54.840 0.076 0.000 0.824 158 L CB 2.247 44.346 42.059 0.067 0.000 1.263 158 L HN 0.410 nan 8.230 nan 0.000 0.410 159 V N 3.893 123.861 119.914 0.090 0.000 2.349 159 V HA 0.384 4.503 4.120 -0.000 0.000 0.284 159 V C 0.096 176.361 176.094 0.285 0.000 1.014 159 V CA -0.395 61.997 62.300 0.153 0.000 0.826 159 V CB 1.466 33.371 31.823 0.137 0.000 1.009 159 V HN 0.677 nan 8.190 nan 0.000 0.431 160 M N 4.932 124.612 119.600 0.133 0.000 2.291 160 M HA 0.597 5.077 4.480 -0.000 0.000 0.324 160 M C -0.698 175.499 176.300 -0.171 0.000 1.148 160 M CA -0.268 55.034 55.300 0.003 0.000 1.104 160 M CB 1.300 33.853 32.600 -0.079 0.000 1.483 160 M HN 0.519 nan 8.290 nan 0.000 0.467 161 L N 1.713 122.624 121.223 -0.519 0.000 2.441 161 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 161 L C -1.043 175.469 176.870 -0.597 0.000 0.973 161 L CA -0.458 53.923 54.840 -0.766 0.000 0.842 161 L CB 1.512 42.551 42.059 -1.700 0.000 1.239 161 L HN 0.651 nan 8.230 nan 0.000 0.406 162 E N 2.725 122.700 120.200 -0.374 0.000 2.316 162 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 162 E C -0.622 175.803 176.600 -0.293 0.000 1.029 162 E CA 0.213 56.451 56.400 -0.270 0.000 0.871 162 E CB 0.813 30.428 29.700 -0.142 0.000 1.022 162 E HN 0.715 nan 8.360 nan 0.000 0.418 163 T N 0.116 114.495 114.554 -0.293 0.000 2.883 163 T HA 0.562 4.912 4.350 -0.000 0.000 0.301 163 T C -0.900 173.706 174.700 -0.157 0.000 1.158 163 T CA -0.945 60.981 62.100 -0.290 0.000 1.007 163 T CB 1.234 69.701 68.868 -0.670 0.000 1.186 163 T HN 0.090 nan 8.240 nan 0.000 0.499 164 V N 3.163 123.021 119.914 -0.095 0.000 2.260 164 V HA 0.384 4.504 4.120 -0.000 0.000 0.263 164 V C -2.113 173.992 176.094 0.019 0.000 1.036 164 V CA -1.603 60.630 62.300 -0.111 0.000 0.874 164 V CB 0.228 31.960 31.823 -0.151 0.000 1.116 164 V HN 0.850 nan 8.190 nan 0.000 0.454 165 P HA 0.149 nan 4.420 nan 0.000 0.264 165 P C -0.473 176.901 177.300 0.123 0.000 1.183 165 P CA 0.131 63.347 63.100 0.194 0.000 0.763 165 P CB 0.901 32.725 31.700 0.206 0.000 0.807 166 R N 1.462 122.044 120.500 0.137 0.000 2.502 166 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 166 R C -0.035 176.298 176.300 0.054 0.000 0.984 166 R CA -0.775 55.361 56.100 0.060 0.000 0.882 166 R CB 1.633 31.953 30.300 0.033 0.000 1.180 166 R HN 0.475 nan 8.270 nan 0.000 0.444 167 S N 1.228 116.947 115.700 0.032 0.000 2.715 167 S HA 0.033 4.503 4.470 -0.000 0.000 0.318 167 S C 1.381 175.981 174.600 0.000 0.000 1.242 167 S CA 1.859 60.069 58.200 0.016 0.000 1.044 167 S CB 0.059 63.259 63.200 -0.000 0.000 0.760 167 S HN 0.919 nan 8.310 nan 0.000 0.501 168 G N 3.598 112.391 108.800 -0.011 0.000 2.234 168 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 168 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 168 G C -0.132 174.744 174.900 -0.040 0.000 0.997 168 G CA 0.224 45.308 45.100 -0.027 0.000 0.623 168 G HN 0.742 nan 8.290 nan 0.000 0.514 169 E N -0.041 120.135 120.200 -0.040 0.000 2.383 169 E HA 0.458 4.808 4.350 -0.000 0.000 0.264 169 E C -0.304 176.217 176.600 -0.131 0.000 1.050 169 E CA -0.102 56.223 56.400 -0.125 0.000 0.896 169 E CB 1.908 31.492 29.700 -0.193 0.000 0.982 169 E HN 0.134 nan 8.360 nan 0.000 0.424 170 V N 3.713 123.509 119.914 -0.196 0.000 2.349 170 V HA 0.158 4.277 4.120 -0.000 0.000 0.284 170 V C -1.246 174.809 176.094 -0.064 0.000 1.014 170 V CA -0.701 61.560 62.300 -0.066 0.000 0.826 170 V CB 0.114 31.925 31.823 -0.019 0.000 1.009 170 V HN 0.535 nan 8.190 nan 0.000 0.431 171 Y N 2.426 122.909 120.300 0.306 0.000 2.367 171 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 171 Y C 0.964 177.179 175.900 0.525 0.000 0.979 171 Y CA -0.259 58.096 58.100 0.426 0.000 1.161 171 Y CB 1.579 40.285 38.460 0.409 0.000 1.155 171 Y HN 0.509 nan 8.280 nan 0.000 0.503 172 T N 3.038 117.953 114.554 0.602 0.000 2.823 172 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 172 T C -0.933 173.846 174.700 0.131 0.000 0.998 172 T CA -0.570 61.727 62.100 0.327 0.000 0.994 172 T CB 0.939 69.892 68.868 0.141 0.000 0.960 172 T HN 0.736 nan 8.240 nan 0.000 0.448 173 c N 4.717 123.127 118.600 -0.316 0.000 2.255 173 c HA 0.552 5.122 4.570 -0.000 0.000 0.326 173 c C 0.085 173.988 174.090 -0.313 0.000 1.258 173 c CA -0.468 55.409 56.329 -0.754 0.000 1.676 173 c CB -0.575 41.291 42.510 -1.072 0.000 2.314 173 c HN 0.942 nan 8.230 nan 0.000 0.509 174 Q N 4.663 124.366 119.800 -0.162 0.000 2.307 174 Q HA 0.671 5.011 4.340 -0.000 0.000 0.262 174 Q C -1.531 174.408 176.000 -0.101 0.000 0.961 174 Q CA -0.414 55.332 55.803 -0.095 0.000 0.882 174 Q CB 1.606 30.328 28.738 -0.026 0.000 1.264 174 Q HN 0.697 nan 8.270 nan 0.000 0.446 175 V N 3.772 123.616 119.914 -0.117 0.000 2.444 175 V HA 0.336 4.456 4.120 -0.000 0.000 0.294 175 V C -0.813 175.232 176.094 -0.082 0.000 1.022 175 V CA -0.714 61.511 62.300 -0.125 0.000 0.850 175 V CB 1.663 33.380 31.823 -0.176 0.000 0.992 175 V HN 0.797 nan 8.190 nan 0.000 0.426 176 E N 3.447 123.611 120.200 -0.059 0.000 2.151 176 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 176 E C -0.919 175.682 176.600 0.002 0.000 0.936 176 E CA -0.305 56.079 56.400 -0.028 0.000 0.777 176 E CB 0.943 30.628 29.700 -0.025 0.000 1.108 176 E HN 0.768 nan 8.360 nan 0.000 0.401 177 H N 3.511 122.519 119.070 -0.104 0.000 3.046 177 H HA 0.241 4.797 4.556 -0.000 0.000 0.361 177 H C -2.261 173.035 175.328 -0.053 0.000 1.235 177 H CA -1.955 54.029 56.048 -0.106 0.000 1.146 177 H CB 2.196 31.866 29.762 -0.154 0.000 1.859 177 H HN 0.327 nan 8.280 nan 0.000 0.548 178 P HA -0.140 nan 4.420 nan 0.000 0.223 178 P C 1.254 178.530 177.300 -0.040 0.000 1.144 178 P CA 1.689 64.639 63.100 -0.249 0.000 0.783 178 P CB 0.197 31.701 31.700 -0.326 0.000 0.771 179 S N -1.725 114.080 115.700 0.176 0.000 2.453 179 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 179 S C 0.849 175.527 174.600 0.129 0.000 1.005 179 S CA 0.406 58.747 58.200 0.236 0.000 0.949 179 S CB -1.145 62.278 63.200 0.371 0.000 0.774 179 S HN 0.090 nan 8.310 nan 0.000 0.510 180 V N -0.736 119.238 119.914 0.100 0.000 2.735 180 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 180 V C 1.124 177.230 176.094 0.021 0.000 1.061 180 V CA -0.312 62.018 62.300 0.050 0.000 0.913 180 V CB 1.185 33.030 31.823 0.037 0.000 1.005 180 V HN 0.281 nan 8.190 nan 0.000 0.428 181 T N 0.346 114.907 114.554 0.011 0.000 2.857 181 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 181 T C 0.882 175.578 174.700 -0.007 0.000 1.048 181 T CA 1.136 63.236 62.100 0.001 0.000 1.139 181 T CB -0.382 68.486 68.868 0.000 0.000 0.874 181 T HN 1.313 nan 8.240 nan 0.000 0.455 182 S N 2.063 117.758 115.700 -0.009 0.000 2.578 182 S HA 0.648 5.118 4.470 -0.000 0.000 0.301 182 S C -3.051 171.534 174.600 -0.024 0.000 1.091 182 S CA -1.893 56.296 58.200 -0.019 0.000 1.032 182 S CB 1.714 64.901 63.200 -0.022 0.000 1.064 182 S HN 0.209 nan 8.310 nan 0.000 0.508 183 P HA 0.175 nan 4.420 nan 0.000 0.266 183 P C -0.889 176.377 177.300 -0.057 0.000 1.195 183 P CA -0.263 62.808 63.100 -0.049 0.000 0.768 183 P CB 0.370 32.032 31.700 -0.065 0.000 0.838 184 L N 2.747 123.933 121.223 -0.062 0.000 2.312 184 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 184 L C 1.037 177.856 176.870 -0.086 0.000 1.070 184 L CA -0.152 54.649 54.840 -0.065 0.000 0.805 184 L CB 1.199 43.218 42.059 -0.067 0.000 1.174 184 L HN 0.490 nan 8.230 nan 0.000 0.434 185 T N -0.205 114.303 114.554 -0.076 0.000 2.912 185 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 185 T C -0.762 173.907 174.700 -0.052 0.000 1.052 185 T CA -0.753 61.296 62.100 -0.086 0.000 0.996 185 T CB 2.018 70.829 68.868 -0.095 0.000 1.070 185 T HN 0.180 nan 8.240 nan 0.000 0.465 186 V N 2.214 122.098 119.914 -0.050 0.000 2.623 186 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 186 V C -0.560 175.576 176.094 0.071 0.000 1.054 186 V CA -0.861 61.446 62.300 0.011 0.000 0.882 186 V CB 1.765 33.594 31.823 0.011 0.000 1.002 186 V HN 1.018 nan 8.190 nan 0.000 0.424 187 E N 3.942 124.215 120.200 0.122 0.000 2.191 187 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 187 E C -1.229 175.555 176.600 0.307 0.000 0.948 187 E CA -0.622 55.901 56.400 0.205 0.000 0.802 187 E CB 2.567 32.339 29.700 0.119 0.000 1.137 187 E HN 0.735 nan 8.360 nan 0.000 0.397 188 W N 4.208 125.655 121.300 0.246 0.000 2.329 188 W HA 0.265 4.925 4.660 -0.000 0.000 0.312 188 W C -1.035 175.614 176.519 0.217 0.000 1.054 188 W CA -0.832 56.658 57.345 0.242 0.000 1.245 188 W CB 1.017 30.663 29.460 0.309 0.000 1.255 188 W HN 0.374 nan 8.180 nan 0.000 0.436 189 R N 4.792 125.012 120.500 -0.468 0.000 2.205 189 R HA 0.419 4.759 4.340 -0.000 0.000 0.342 189 R C 0.385 176.385 176.300 -0.501 0.000 1.058 189 R CA -0.140 55.758 56.100 -0.336 0.000 0.904 189 R CB 0.740 30.888 30.300 -0.253 0.000 1.089 189 R HN 0.505 nan 8.270 nan 0.000 0.471 190 A N 0.000 122.748 122.820 -0.120 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.083 52.037 0.076 0.000 0.836 190 A CB 0.000 19.229 19.000 0.382 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486