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 1lti_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGCG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.098 176.300 -0.337 0.000 0.893 4 R CA 0.000 55.941 56.100 -0.264 0.000 0.921 4 R CB 0.000 30.078 30.300 -0.370 0.000 0.687 5 L N 1.377 122.355 121.223 -0.409 0.000 2.319 5 L HA 0.679 5.019 4.340 0.001 0.000 0.267 5 L C -1.097 175.484 176.870 -0.481 0.000 1.011 5 L CA -1.010 53.672 54.840 -0.263 0.000 0.818 5 L CB 1.214 43.236 42.059 -0.062 0.000 1.316 5 L HN 0.468 nan 8.230 nan 0.000 0.432 6 Y N 0.022 120.398 120.300 0.128 0.000 2.499 6 Y HA 0.683 5.233 4.550 0.001 0.000 0.347 6 Y C -0.379 175.631 175.900 0.184 0.000 0.987 6 Y CA -0.859 57.347 58.100 0.176 0.000 1.044 6 Y CB 1.970 40.538 38.460 0.181 0.000 1.245 6 Y HN 0.383 nan 8.280 nan 0.000 0.461 7 R N 1.517 122.246 120.500 0.382 0.000 2.574 7 R HA 0.818 5.159 4.340 0.001 0.000 0.288 7 R C -1.463 175.045 176.300 0.347 0.000 1.004 7 R CA -0.835 55.450 56.100 0.308 0.000 0.895 7 R CB 1.450 31.893 30.300 0.238 0.000 1.191 7 R HN 0.893 nan 8.270 nan 0.000 0.444 8 A N 3.407 126.371 122.820 0.240 0.000 2.362 8 A HA 0.356 4.677 4.320 0.001 0.000 0.276 8 A C -0.745 176.899 177.584 0.099 0.000 1.153 8 A CA -0.056 52.087 52.037 0.177 0.000 0.813 8 A CB 0.603 19.611 19.000 0.014 0.000 1.081 8 A HN 0.727 nan 8.150 nan 0.000 0.507 9 D N 1.009 121.507 120.400 0.162 0.000 2.927 9 D HA 0.238 4.879 4.640 0.001 0.000 0.219 9 D C 0.961 177.280 176.300 0.031 0.000 1.248 9 D CA 0.337 54.384 54.000 0.078 0.000 0.861 9 D CB 2.069 43.032 40.800 0.272 0.000 1.677 9 D HN 0.415 nan 8.370 nan 0.000 0.511 10 S N 2.516 118.024 115.700 -0.321 0.000 2.414 10 S HA 0.029 4.500 4.470 0.001 0.000 0.227 10 S C 0.931 175.516 174.600 -0.026 0.000 1.022 10 S CA 0.161 58.120 58.200 -0.402 0.000 0.958 10 S CB 0.019 62.537 63.200 -1.136 0.000 0.797 10 S HN 0.380 nan 8.310 nan 0.000 0.493 11 R N 3.464 123.987 120.500 0.038 0.000 2.480 11 R HA 0.177 4.517 4.340 0.001 0.000 0.303 11 R C -2.407 173.928 176.300 0.058 0.000 0.985 11 R CA -1.074 55.082 56.100 0.093 0.000 1.051 11 R CB -0.050 30.322 30.300 0.119 0.000 0.935 11 R HN 0.410 nan 8.270 nan 0.000 0.410 12 P HA 0.112 nan 4.420 nan 0.000 0.277 12 P C -2.306 174.729 177.300 -0.441 0.000 1.240 12 P CA -1.772 61.111 63.100 -0.361 0.000 0.798 12 P CB 0.933 32.544 31.700 -0.147 0.000 0.979 13 P HA -0.250 nan 4.420 nan 0.000 0.217 13 P C 1.122 178.188 177.300 -0.391 0.000 1.162 13 P CA 2.034 64.688 63.100 -0.743 0.000 0.901 13 P CB -0.280 30.751 31.700 -1.116 0.000 0.793 14 D N -0.709 119.517 120.400 -0.289 0.000 2.219 14 D HA -0.190 4.451 4.640 0.001 0.000 0.205 14 D C 1.830 178.019 176.300 -0.186 0.000 0.970 14 D CA 1.163 55.047 54.000 -0.193 0.000 0.851 14 D CB -1.063 39.667 40.800 -0.117 0.000 0.943 14 D HN 0.320 nan 8.370 nan 0.000 0.488 15 E N -0.243 119.853 120.200 -0.174 0.000 2.051 15 E HA -0.104 4.247 4.350 0.001 0.000 0.189 15 E C 1.918 178.417 176.600 -0.168 0.000 0.979 15 E CA 0.259 56.581 56.400 -0.130 0.000 0.803 15 E CB -0.014 29.639 29.700 -0.078 0.000 0.761 15 E HN 0.094 nan 8.360 nan 0.000 0.451 16 I N 2.013 122.457 120.570 -0.210 0.000 2.264 16 I HA -0.259 3.912 4.170 0.001 0.000 0.248 16 I C 2.400 178.325 176.117 -0.319 0.000 1.111 16 I CA 1.416 62.576 61.300 -0.233 0.000 1.382 16 I CB -0.444 37.388 38.000 -0.280 0.000 1.060 16 I HN 0.078 nan 8.210 nan 0.000 0.418 17 K N 0.348 120.465 120.400 -0.473 0.000 2.097 17 K HA -0.137 4.183 4.320 0.001 0.000 0.205 17 K C 2.267 178.609 176.600 -0.431 0.000 1.050 17 K CA 1.198 57.017 56.287 -0.780 0.000 0.938 17 K CB 0.005 32.081 32.500 -0.707 0.000 0.718 17 K HN 0.221 nan 8.250 nan 0.000 0.442 18 R N -0.297 120.044 120.500 -0.267 0.000 2.115 18 R HA 0.013 4.354 4.340 0.001 0.000 0.226 18 R C 2.215 178.433 176.300 -0.137 0.000 1.100 18 R CA 1.288 57.289 56.100 -0.165 0.000 0.980 18 R CB 0.026 30.256 30.300 -0.116 0.000 0.875 18 R HN 0.095 nan 8.270 nan 0.000 0.445 19 S N -0.844 114.765 115.700 -0.152 0.000 2.446 19 S HA 0.070 4.541 4.470 0.001 0.000 0.225 19 S C 1.361 175.889 174.600 -0.120 0.000 1.016 19 S CA 0.915 59.041 58.200 -0.123 0.000 0.943 19 S CB 0.677 63.809 63.200 -0.113 0.000 0.786 19 S HN 0.658 nan 8.310 nan 0.000 0.508 20 G N 0.384 109.093 108.800 -0.153 0.000 2.179 20 G HA2 0.178 4.138 3.960 0.001 0.000 0.220 20 G HA3 0.178 4.138 3.960 0.001 0.000 0.220 20 G C 0.361 175.154 174.900 -0.177 0.000 0.990 20 G CA -0.328 44.695 45.100 -0.128 0.000 0.646 20 G HN 1.233 nan 8.290 nan 0.000 0.517 21 G N -1.398 107.310 108.800 -0.154 0.000 2.369 21 G HA2 0.403 4.364 3.960 0.001 0.000 0.295 21 G HA3 0.403 4.364 3.960 0.001 0.000 0.295 21 G C -0.626 174.175 174.900 -0.164 0.000 1.298 21 G CA -0.460 44.547 45.100 -0.156 0.000 0.940 21 G HN 1.023 nan 8.290 nan 0.000 0.536 22 L N 1.694 122.806 121.223 -0.186 0.000 2.485 22 L HA 0.297 4.637 4.340 0.001 0.000 0.279 22 L C 0.865 177.715 176.870 -0.034 0.000 1.124 22 L CA -0.145 54.608 54.840 -0.146 0.000 0.888 22 L CB 0.269 42.224 42.059 -0.173 0.000 1.217 22 L HN 0.386 nan 8.230 nan 0.000 0.464 23 M N 4.647 124.252 119.600 0.009 0.000 2.274 23 M HA 0.405 4.885 4.480 0.001 0.000 0.344 23 M C -2.153 174.229 176.300 0.137 0.000 1.161 23 M CA -1.930 53.412 55.300 0.071 0.000 1.126 23 M CB 0.907 33.522 32.600 0.025 0.000 1.522 23 M HN 0.137 nan 8.290 nan 0.000 0.461 24 P HA 0.216 nan 4.420 nan 0.000 0.277 24 P C -0.485 176.678 177.300 -0.227 0.000 1.271 24 P CA -0.635 62.470 63.100 0.007 0.000 0.795 24 P CB 0.484 32.183 31.700 -0.002 0.000 1.101 25 R N 0.729 120.798 120.500 -0.717 0.000 2.502 25 R HA 0.214 4.554 4.340 0.001 0.000 0.292 25 R C 1.081 177.201 176.300 -0.300 0.000 0.998 25 R CA 1.428 57.048 56.100 -0.799 0.000 1.056 25 R CB -1.081 28.629 30.300 -0.985 0.000 0.939 25 R HN 0.827 nan 8.270 nan 0.000 0.411 26 G N 2.541 111.236 108.800 -0.175 0.000 2.336 26 G HA2 -0.299 3.662 3.960 0.001 0.000 0.233 26 G HA3 -0.299 3.662 3.960 0.001 0.000 0.233 26 G C -0.115 174.806 174.900 0.035 0.000 1.053 26 G CA 0.347 45.409 45.100 -0.062 0.000 0.625 26 G HN 0.758 nan 8.290 nan 0.000 0.511 27 H N 1.875 120.892 119.070 -0.088 0.000 2.899 27 H HA 0.408 4.965 4.556 0.001 0.000 0.303 27 H C 1.449 176.757 175.328 -0.034 0.000 1.042 27 H CA 0.453 56.466 56.048 -0.058 0.000 1.479 27 H CB 0.555 30.282 29.762 -0.060 0.000 1.493 27 H HN 0.297 nan 8.280 nan 0.000 0.534 28 N N 3.471 122.145 118.700 -0.044 0.000 2.148 28 N HA -0.071 4.670 4.740 0.001 0.000 0.186 28 N C -0.499 174.884 175.510 -0.211 0.000 1.031 28 N CA 0.738 53.725 53.050 -0.105 0.000 0.848 28 N CB 0.538 39.002 38.487 -0.038 0.000 1.005 28 N HN 0.693 nan 8.380 nan 0.000 0.427 29 E N -0.825 119.170 120.200 -0.342 0.000 2.227 29 E HA 0.068 4.419 4.350 0.001 0.000 0.268 29 E C -0.248 176.057 176.600 -0.492 0.000 0.907 29 E CA -0.694 55.545 56.400 -0.268 0.000 0.786 29 E CB 1.578 31.215 29.700 -0.105 0.000 1.191 29 E HN 0.145 nan 8.360 nan 0.000 0.411 30 Y N 1.922 121.970 120.300 -0.420 0.000 2.097 30 Y HA -0.254 4.297 4.550 0.001 0.000 0.282 30 Y C 1.253 176.956 175.900 -0.329 0.000 1.152 30 Y CA 1.827 59.653 58.100 -0.456 0.000 1.136 30 Y CB -0.020 38.126 38.460 -0.523 0.000 0.975 30 Y HN 0.595 nan 8.280 nan 0.000 0.498 31 F N 0.223 120.100 119.950 -0.122 0.000 2.512 31 F HA 0.045 4.573 4.527 0.001 0.000 0.296 31 F C 0.789 176.559 175.800 -0.049 0.000 1.110 31 F CA 0.635 58.551 58.000 -0.140 0.000 1.446 31 F CB -0.983 37.994 39.000 -0.038 0.000 1.092 31 F HN -0.097 nan 8.300 nan 0.000 0.554 32 D N 1.589 122.054 120.400 0.110 0.000 3.167 32 D HA -0.119 4.522 4.640 0.001 0.000 0.232 32 D C 0.729 177.150 176.300 0.203 0.000 1.231 32 D CA 0.373 54.453 54.000 0.133 0.000 0.845 32 D CB 0.427 41.260 40.800 0.055 0.000 1.157 32 D HN -0.064 nan 8.370 nan 0.000 0.576 33 R N 2.300 122.863 120.500 0.106 0.000 2.596 33 R HA 0.622 4.963 4.340 0.001 0.000 0.216 33 R C 1.768 178.090 176.300 0.036 0.000 1.348 33 R CA -0.181 55.952 56.100 0.055 0.000 1.009 33 R CB -1.001 29.318 30.300 0.031 0.000 1.947 33 R HN 0.610 nan 8.270 nan 0.000 0.526 34 G N -0.218 108.589 108.800 0.011 0.000 5.260 34 G HA2 -0.350 3.611 3.960 0.001 0.000 0.276 34 G HA3 -0.350 3.611 3.960 0.001 0.000 0.276 34 G C 0.173 175.071 174.900 -0.003 0.000 1.357 34 G CA 0.963 46.066 45.100 0.005 0.000 1.008 34 G HN 0.495 nan 8.290 nan 0.000 0.777 35 T N 2.981 117.540 114.554 0.008 0.000 4.282 35 T HA 0.392 4.742 4.350 0.001 0.000 0.231 35 T C 0.559 175.232 174.700 -0.044 0.000 1.004 35 T CA 1.075 63.173 62.100 -0.003 0.000 1.146 35 T CB 0.387 69.270 68.868 0.025 0.000 1.285 35 T HN 0.720 nan 8.240 nan 0.000 0.971 36 Q N 3.722 123.491 119.800 -0.053 0.000 2.337 36 Q HA 0.315 4.656 4.340 0.001 0.000 0.270 36 Q C 0.046 175.992 176.000 -0.090 0.000 1.002 36 Q CA 0.085 55.837 55.803 -0.084 0.000 0.888 36 Q CB 0.421 29.125 28.738 -0.058 0.000 1.222 36 Q HN 0.662 nan 8.270 nan 0.000 0.400 37 M N 1.558 121.079 119.600 -0.132 0.000 2.664 37 M HA 0.465 4.946 4.480 0.001 0.000 0.314 37 M C -0.391 175.860 176.300 -0.081 0.000 1.200 37 M CA -0.964 54.269 55.300 -0.113 0.000 0.916 37 M CB 1.489 33.990 32.600 -0.164 0.000 1.717 37 M HN 0.593 nan 8.290 nan 0.000 0.470 38 N N 2.028 120.699 118.700 -0.047 0.000 2.452 38 N HA 0.261 5.001 4.740 0.001 0.000 0.266 38 N C -1.589 173.923 175.510 0.004 0.000 1.175 38 N CA -0.096 52.946 53.050 -0.014 0.000 0.945 38 N CB 0.509 38.999 38.487 0.005 0.000 1.063 38 N HN 0.683 nan 8.380 nan 0.000 0.472 39 I N 3.322 123.902 120.570 0.017 0.000 2.337 39 I HA 0.215 4.386 4.170 0.001 0.000 0.285 39 I C -0.108 176.107 176.117 0.163 0.000 1.041 39 I CA -0.619 60.716 61.300 0.058 0.000 1.199 39 I CB 0.748 38.729 38.000 -0.032 0.000 1.370 39 I HN 0.444 nan 8.210 nan 0.000 0.470 40 N N 5.613 124.459 118.700 0.244 0.000 2.397 40 N HA 0.196 4.936 4.740 0.001 0.000 0.291 40 N C 0.070 175.627 175.510 0.078 0.000 1.065 40 N CA -0.505 52.652 53.050 0.179 0.000 0.884 40 N CB 2.421 40.972 38.487 0.107 0.000 1.551 40 N HN 0.426 nan 8.380 nan 0.000 0.487 41 L N 5.108 126.255 121.223 -0.127 0.000 1.988 41 L HA 0.002 4.342 4.340 0.001 0.000 0.207 41 L C 1.873 178.610 176.870 -0.222 0.000 1.071 41 L CA 1.833 56.357 54.840 -0.527 0.000 0.744 41 L CB -1.096 40.641 42.059 -0.537 0.000 0.893 41 L HN 0.723 nan 8.230 nan 0.000 0.433 42 Y N 0.663 120.778 120.300 -0.309 0.000 2.193 42 Y HA -0.283 4.268 4.550 0.001 0.000 0.285 42 Y C 2.152 177.980 175.900 -0.120 0.000 1.166 42 Y CA 2.104 60.049 58.100 -0.259 0.000 1.181 42 Y CB -0.446 37.818 38.460 -0.326 0.000 0.976 42 Y HN 0.387 nan 8.280 nan 0.000 0.520 43 D N -2.114 118.216 120.400 -0.117 0.000 2.234 43 D HA -0.110 4.531 4.640 0.001 0.000 0.205 43 D C 1.944 178.187 176.300 -0.095 0.000 0.962 43 D CA 1.519 55.442 54.000 -0.129 0.000 0.855 43 D CB -0.377 40.415 40.800 -0.013 0.000 0.951 43 D HN 0.637 nan 8.370 nan 0.000 0.500 44 H N 0.439 119.425 119.070 -0.140 0.000 2.333 44 H HA 0.134 4.691 4.556 0.001 0.000 0.302 44 H C 1.862 177.135 175.328 -0.093 0.000 1.075 44 H CA 1.889 57.882 56.048 -0.091 0.000 1.348 44 H CB -0.052 29.647 29.762 -0.106 0.000 1.393 44 H HN -0.006 nan 8.280 nan 0.000 0.509 45 A N 0.823 123.485 122.820 -0.263 0.000 1.972 45 A HA -0.119 4.202 4.320 0.001 0.000 0.219 45 A C 2.345 179.801 177.584 -0.212 0.000 1.169 45 A CA 1.571 53.465 52.037 -0.239 0.000 0.635 45 A CB -0.393 18.538 19.000 -0.116 0.000 0.810 45 A HN 0.521 nan 8.150 nan 0.000 0.446 46 R N -0.830 119.497 120.500 -0.287 0.000 2.246 46 R HA 0.052 4.393 4.340 0.001 0.000 0.199 46 R C 1.025 177.303 176.300 -0.037 0.000 0.984 46 R CA 0.363 56.326 56.100 -0.229 0.000 1.015 46 R CB 0.015 30.090 30.300 -0.375 0.000 0.930 46 R HN 0.422 nan 8.270 nan 0.000 0.475 47 G N 1.371 110.111 108.800 -0.100 0.000 2.621 47 G HA2 0.069 4.030 3.960 0.001 0.000 0.306 47 G HA3 0.069 4.030 3.960 0.001 0.000 0.306 47 G C -0.386 174.500 174.900 -0.023 0.000 0.893 47 G CA -0.162 44.906 45.100 -0.053 0.000 1.486 47 G HN -0.028 nan 8.290 nan 0.000 0.477 48 T N 2.524 117.083 114.554 0.010 0.000 2.832 48 T HA 0.336 4.687 4.350 0.001 0.000 0.296 48 T C 0.230 174.952 174.700 0.037 0.000 0.968 48 T CA 0.224 62.319 62.100 -0.008 0.000 1.107 48 T CB 1.150 69.982 68.868 -0.060 0.000 0.916 48 T HN 0.555 nan 8.240 nan 0.000 0.517 49 Q N 1.372 121.219 119.800 0.079 0.000 2.365 49 Q HA 0.472 4.812 4.340 0.001 0.000 0.269 49 Q C -0.590 175.488 176.000 0.131 0.000 1.061 49 Q CA -0.703 55.184 55.803 0.139 0.000 0.816 49 Q CB 1.995 30.887 28.738 0.257 0.000 1.325 49 Q HN 0.509 nan 8.270 nan 0.000 0.446 50 T N 0.824 115.454 114.554 0.126 0.000 2.799 50 T HA 0.526 4.877 4.350 0.001 0.000 0.286 50 T C 0.917 175.697 174.700 0.133 0.000 0.973 50 T CA 0.514 62.671 62.100 0.095 0.000 1.035 50 T CB 1.116 70.020 68.868 0.061 0.000 0.932 50 T HN 0.907 nan 8.240 nan 0.000 0.469 51 G N 2.066 110.909 108.800 0.072 0.000 2.234 51 G HA2 -0.191 3.770 3.960 0.001 0.000 0.235 51 G HA3 -0.191 3.770 3.960 0.001 0.000 0.235 51 G C -0.125 174.608 174.900 -0.278 0.000 0.997 51 G CA -0.424 44.682 45.100 0.011 0.000 0.623 51 G HN 0.611 nan 8.290 nan 0.000 0.514 52 F N -0.062 119.864 119.950 -0.040 0.000 2.615 52 F HA 0.551 5.078 4.527 0.001 0.000 0.312 52 F C 0.365 176.097 175.800 -0.113 0.000 1.119 52 F CA -0.854 57.024 58.000 -0.203 0.000 0.979 52 F CB 2.044 40.741 39.000 -0.504 0.000 1.266 52 F HN 0.083 nan 8.300 nan 0.000 0.444 53 V N 3.128 123.090 119.914 0.079 0.000 2.740 53 V HA 0.118 4.238 4.120 0.001 0.000 0.303 53 V C 0.916 177.119 176.094 0.182 0.000 1.054 53 V CA -0.529 61.824 62.300 0.089 0.000 1.106 53 V CB 0.486 32.352 31.823 0.072 0.000 0.957 53 V HN 0.644 nan 8.190 nan 0.000 0.486 54 R N 3.371 123.971 120.500 0.167 0.000 3.853 54 R HA -0.164 4.177 4.340 0.001 0.000 0.254 54 R C -0.103 176.426 176.300 0.383 0.000 0.565 54 R CA 0.679 56.884 56.100 0.175 0.000 1.000 54 R CB -0.280 30.007 30.300 -0.022 0.000 0.943 54 R HN 0.872 nan 8.270 nan 0.000 0.331 55 Y N 0.162 120.546 120.300 0.140 0.000 2.777 55 Y HA 0.405 4.956 4.550 0.001 0.000 0.248 55 Y C -0.946 175.050 175.900 0.160 0.000 1.127 55 Y CA -1.634 56.575 58.100 0.182 0.000 1.149 55 Y CB -0.230 38.267 38.460 0.062 0.000 1.230 55 Y HN 0.227 nan 8.280 nan 0.000 0.586 56 D N 1.262 121.719 120.400 0.095 0.000 2.277 56 D HA 0.283 4.924 4.640 0.001 0.000 0.250 56 D C -0.291 176.110 176.300 0.167 0.000 1.032 56 D CA 0.462 54.441 54.000 -0.036 0.000 0.947 56 D CB 0.864 41.640 40.800 -0.040 0.000 1.159 56 D HN 0.292 nan 8.370 nan 0.000 0.460 57 D N 1.510 121.949 120.400 0.066 0.000 2.760 57 D HA -0.112 4.528 4.640 0.001 0.000 0.244 57 D C 0.851 177.270 176.300 0.198 0.000 1.123 57 D CA 1.140 55.213 54.000 0.123 0.000 0.719 57 D CB -1.230 39.661 40.800 0.152 0.000 1.045 57 D HN 0.782 nan 8.370 nan 0.000 0.426 58 G N -0.518 108.313 108.800 0.052 0.000 2.200 58 G HA2 -0.354 3.607 3.960 0.001 0.000 0.267 58 G HA3 -0.354 3.607 3.960 0.001 0.000 0.267 58 G C -0.026 174.785 174.900 -0.149 0.000 0.993 58 G CA 1.086 46.153 45.100 -0.055 0.000 0.701 58 G HN 0.527 nan 8.290 nan 0.000 0.524 59 Y N -1.942 118.283 120.300 -0.125 0.000 2.512 59 Y HA 0.606 5.156 4.550 0.001 0.000 0.348 59 Y C -0.007 175.821 175.900 -0.120 0.000 0.990 59 Y CA -1.085 56.842 58.100 -0.289 0.000 1.033 59 Y CB 2.431 40.358 38.460 -0.888 0.000 1.259 59 Y HN 0.077 nan 8.280 nan 0.000 0.461 60 V N 2.738 122.736 119.914 0.141 0.000 2.444 60 V HA 0.447 4.568 4.120 0.001 0.000 0.294 60 V C -0.461 175.785 176.094 0.255 0.000 1.022 60 V CA -0.890 61.560 62.300 0.250 0.000 0.850 60 V CB 1.613 33.539 31.823 0.172 0.000 0.992 60 V HN 0.851 nan 8.190 nan 0.000 0.426 61 S N 3.495 119.412 115.700 0.363 0.000 2.646 61 S HA 0.851 5.322 4.470 0.001 0.000 0.276 61 S C -0.009 174.721 174.600 0.217 0.000 1.222 61 S CA -0.205 58.180 58.200 0.308 0.000 1.014 61 S CB 1.863 65.274 63.200 0.353 0.000 0.991 61 S HN 0.984 nan 8.310 nan 0.000 0.533 62 T N -1.274 113.392 114.554 0.187 0.000 2.838 62 T HA 0.753 5.104 4.350 0.001 0.000 0.292 62 T C -0.539 174.266 174.700 0.175 0.000 1.113 62 T CA -0.811 61.392 62.100 0.171 0.000 1.008 62 T CB 1.273 70.220 68.868 0.132 0.000 1.259 62 T HN 0.624 nan 8.240 nan 0.000 0.520 63 S N -0.093 115.730 115.700 0.204 0.000 2.600 63 S HA 0.530 5.001 4.470 0.001 0.000 0.300 63 S C 0.993 175.747 174.600 0.257 0.000 1.087 63 S CA -0.922 57.404 58.200 0.209 0.000 0.965 63 S CB 1.437 64.759 63.200 0.202 0.000 1.089 63 S HN 0.672 nan 8.310 nan 0.000 0.496 64 L N 1.441 122.791 121.223 0.212 0.000 2.478 64 L HA 0.111 4.451 4.340 0.001 0.000 0.223 64 L C 0.878 177.930 176.870 0.304 0.000 1.140 64 L CA 0.411 55.382 54.840 0.218 0.000 0.842 64 L CB -0.084 42.060 42.059 0.142 0.000 0.953 64 L HN 0.714 nan 8.230 nan 0.000 0.452 65 S N -2.610 113.245 115.700 0.259 0.000 2.607 65 S HA 0.282 4.752 4.470 0.001 0.000 0.273 65 S C 0.178 174.576 174.600 -0.338 0.000 1.148 65 S CA -0.796 57.421 58.200 0.028 0.000 0.833 65 S CB 1.781 64.979 63.200 -0.003 0.000 1.130 65 S HN -0.092 nan 8.310 nan 0.000 0.470 66 L N 1.282 122.006 121.223 -0.831 0.000 2.012 66 L HA 0.086 4.427 4.340 0.001 0.000 0.210 66 L C 2.692 179.423 176.870 -0.232 0.000 1.073 66 L CA 1.786 56.187 54.840 -0.732 0.000 0.748 66 L CB -0.769 40.886 42.059 -0.673 0.000 0.891 66 L HN 0.873 nan 8.230 nan 0.000 0.431 67 R N -0.368 120.046 120.500 -0.142 0.000 2.096 67 R HA -0.134 4.207 4.340 0.001 0.000 0.240 67 R C 2.223 178.544 176.300 0.035 0.000 1.139 67 R CA 1.891 57.984 56.100 -0.012 0.000 0.952 67 R CB -0.771 29.514 30.300 -0.025 0.000 0.854 67 R HN 0.535 nan 8.270 nan 0.000 0.436 68 S N 0.494 116.210 115.700 0.027 0.000 2.355 68 S HA -0.095 4.375 4.470 0.001 0.000 0.222 68 S C 2.087 176.741 174.600 0.091 0.000 1.031 68 S CA 1.176 59.412 58.200 0.060 0.000 0.993 68 S CB -0.336 62.912 63.200 0.079 0.000 0.859 68 S HN 0.515 nan 8.310 nan 0.000 0.453 69 A N 1.195 124.084 122.820 0.115 0.000 1.933 69 A HA -0.193 4.127 4.320 0.001 0.000 0.218 69 A C 1.929 179.626 177.584 0.189 0.000 1.175 69 A CA 1.701 53.835 52.037 0.163 0.000 0.628 69 A CB -1.001 18.134 19.000 0.224 0.000 0.814 69 A HN 0.720 nan 8.150 nan 0.000 0.444 70 H N -0.458 118.637 119.070 0.043 0.000 2.389 70 H HA -0.016 4.541 4.556 0.001 0.000 0.299 70 H C 1.862 177.221 175.328 0.051 0.000 1.081 70 H CA 1.166 57.251 56.048 0.061 0.000 1.345 70 H CB -0.025 29.737 29.762 -0.001 0.000 1.393 70 H HN 0.442 nan 8.280 nan 0.000 0.520 71 L N 0.146 121.384 121.223 0.024 0.000 2.083 71 L HA -0.142 4.199 4.340 0.001 0.000 0.209 71 L C 2.998 179.857 176.870 -0.018 0.000 1.083 71 L CA 0.930 55.739 54.840 -0.051 0.000 0.752 71 L CB -0.459 41.587 42.059 -0.022 0.000 0.899 71 L HN 0.317 nan 8.230 nan 0.000 0.433 72 A N 0.526 123.358 122.820 0.020 0.000 1.873 72 A HA -0.074 4.247 4.320 0.001 0.000 0.215 72 A C 2.448 180.001 177.584 -0.050 0.000 1.186 72 A CA 1.557 53.595 52.037 0.001 0.000 0.616 72 A CB -1.335 17.683 19.000 0.030 0.000 0.823 72 A HN 0.408 nan 8.150 nan 0.000 0.442 73 G N -0.964 107.799 108.800 -0.061 0.000 2.442 73 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 73 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 73 G C 1.535 176.320 174.900 -0.191 0.000 1.141 73 G CA 1.098 46.025 45.100 -0.288 0.000 0.763 73 G HN 0.447 nan 8.290 nan 0.000 0.554 74 Q N 0.854 120.643 119.800 -0.019 0.000 2.061 74 Q HA -0.071 4.270 4.340 0.001 0.000 0.204 74 Q C 2.901 178.894 176.000 -0.013 0.000 0.984 74 Q CA 1.758 57.563 55.803 0.004 0.000 0.846 74 Q CB -0.641 28.057 28.738 -0.066 0.000 0.902 74 Q HN 0.488 nan 8.270 nan 0.000 0.421 75 S N -0.025 115.656 115.700 -0.032 0.000 2.458 75 S HA 0.057 4.528 4.470 0.001 0.000 0.223 75 S C 1.885 176.469 174.600 -0.027 0.000 1.019 75 S CA 0.217 58.403 58.200 -0.023 0.000 0.937 75 S CB 0.253 63.439 63.200 -0.023 0.000 0.788 75 S HN 0.169 nan 8.310 nan 0.000 0.511 76 I N 1.370 121.907 120.570 -0.055 0.000 2.405 76 I HA 0.093 4.264 4.170 0.001 0.000 0.236 76 I C 1.215 177.299 176.117 -0.055 0.000 1.071 76 I CA 0.885 62.149 61.300 -0.061 0.000 1.398 76 I CB -1.092 36.854 38.000 -0.091 0.000 1.162 76 I HN 0.231 nan 8.210 nan 0.000 0.432 77 L N 1.731 122.855 121.223 -0.166 0.000 2.713 77 L HA 0.084 4.425 4.340 0.001 0.000 0.245 77 L C 2.387 179.343 176.870 0.143 0.000 1.169 77 L CA 0.554 55.352 54.840 -0.068 0.000 0.962 77 L CB -1.939 39.716 42.059 -0.672 0.000 1.161 77 L HN 0.290 nan 8.230 nan 0.000 0.427 78 S N 1.387 117.130 115.700 0.072 0.000 2.381 78 S HA -0.244 4.226 4.470 0.001 0.000 0.230 78 S C 2.107 176.772 174.600 0.109 0.000 1.052 78 S CA 2.047 60.299 58.200 0.087 0.000 1.068 78 S CB -0.172 63.051 63.200 0.037 0.000 0.918 78 S HN 0.535 nan 8.310 nan 0.000 0.448 79 G N 0.038 108.870 108.800 0.054 0.000 2.421 79 G HA2 -0.039 3.921 3.960 0.001 0.000 0.216 79 G HA3 -0.039 3.921 3.960 0.001 0.000 0.216 79 G C 0.243 175.138 174.900 -0.009 0.000 1.171 79 G CA 0.600 45.674 45.100 -0.043 0.000 0.775 79 G HN 0.617 nan 8.290 nan 0.000 0.543 80 Y N 1.207 121.524 120.300 0.028 0.000 2.811 80 Y HA 0.129 4.679 4.550 0.001 0.000 0.334 80 Y C 1.863 177.805 175.900 0.069 0.000 1.247 80 Y CA 0.395 58.525 58.100 0.050 0.000 1.526 80 Y CB 0.695 39.195 38.460 0.067 0.000 1.284 80 Y HN -0.031 nan 8.280 nan 0.000 0.586 81 S N 0.469 116.265 115.700 0.159 0.000 2.501 81 S HA 0.054 4.525 4.470 0.001 0.000 0.220 81 S C 0.150 174.598 174.600 -0.253 0.000 0.997 81 S CA 0.557 58.754 58.200 -0.005 0.000 0.919 81 S CB 0.142 63.356 63.200 0.024 0.000 0.778 81 S HN 0.710 nan 8.310 nan 0.000 0.523 82 T N 1.495 115.978 114.554 -0.119 0.000 3.395 82 T HA 0.491 4.842 4.350 0.001 0.000 0.330 82 T C -1.339 173.228 174.700 -0.222 0.000 1.076 82 T CA -0.745 61.174 62.100 -0.303 0.000 1.070 82 T CB 1.177 69.848 68.868 -0.328 0.000 1.119 82 T HN 0.322 nan 8.240 nan 0.000 0.462 83 Y N 1.202 121.258 120.300 -0.406 0.000 2.876 83 Y HA 0.902 5.452 4.550 0.001 0.000 0.317 83 Y C -1.912 173.596 175.900 -0.654 0.000 1.369 83 Y CA -1.715 56.138 58.100 -0.411 0.000 1.101 83 Y CB 0.940 39.215 38.460 -0.310 0.000 1.346 83 Y HN 0.517 nan 8.280 nan 0.000 0.505 84 Y N 0.118 120.494 120.300 0.125 0.000 2.576 84 Y HA 0.706 5.257 4.550 0.001 0.000 0.346 84 Y C -0.884 175.079 175.900 0.106 0.000 1.018 84 Y CA -1.535 56.525 58.100 -0.067 0.000 1.050 84 Y CB 2.319 40.486 38.460 -0.490 0.000 1.280 84 Y HN 0.479 nan 8.280 nan 0.000 0.474 85 I N 2.669 123.381 120.570 0.236 0.000 2.448 85 I HA 0.261 4.431 4.170 0.001 0.000 0.281 85 I C -1.390 174.950 176.117 0.371 0.000 1.027 85 I CA -0.689 60.825 61.300 0.357 0.000 1.111 85 I CB 0.773 38.982 38.000 0.347 0.000 1.236 85 I HN 0.497 nan 8.210 nan 0.000 0.452 86 Y N 5.023 125.558 120.300 0.392 0.000 2.299 86 Y HA 0.327 4.877 4.550 0.001 0.000 0.326 86 Y C 0.401 176.458 175.900 0.261 0.000 1.164 86 Y CA -0.580 57.724 58.100 0.340 0.000 1.234 86 Y CB 1.159 39.751 38.460 0.219 0.000 1.219 86 Y HN 0.172 nan 8.280 nan 0.000 0.497 87 V N 5.827 125.926 119.914 0.307 0.000 2.348 87 V HA 0.296 4.417 4.120 0.001 0.000 0.270 87 V C -0.113 175.969 176.094 -0.019 0.000 1.037 87 V CA -0.649 61.677 62.300 0.043 0.000 0.872 87 V CB 0.185 32.053 31.823 0.074 0.000 1.002 87 V HN 0.530 nan 8.190 nan 0.000 0.464 88 I N 4.017 124.499 120.570 -0.148 0.000 2.377 88 I HA 0.667 4.838 4.170 0.001 0.000 0.293 88 I C 0.680 176.692 176.117 -0.174 0.000 0.987 88 I CA -0.384 60.846 61.300 -0.118 0.000 1.185 88 I CB 1.740 39.693 38.000 -0.078 0.000 1.341 88 I HN 0.634 nan 8.210 nan 0.000 0.455 89 A N 3.914 126.651 122.820 -0.138 0.000 2.371 89 A HA 0.529 4.850 4.320 0.001 0.000 0.257 89 A C 0.411 177.926 177.584 -0.115 0.000 1.089 89 A CA -0.372 51.598 52.037 -0.112 0.000 0.794 89 A CB 0.080 19.083 19.000 0.004 0.000 1.029 89 A HN 0.763 nan 8.150 nan 0.000 0.488 90 T N -0.365 114.152 114.554 -0.063 0.000 2.907 90 T HA 0.642 4.992 4.350 0.001 0.000 0.298 90 T C 0.000 174.705 174.700 0.008 0.000 1.017 90 T CA 0.155 62.230 62.100 -0.042 0.000 1.118 90 T CB 1.162 70.007 68.868 -0.038 0.000 0.948 90 T HN 1.872 nan 8.240 nan 0.000 0.531 91 A N 3.305 126.122 122.820 -0.004 0.000 2.599 91 A HA 0.742 5.063 4.320 0.001 0.000 0.290 91 A C -2.539 175.015 177.584 -0.050 0.000 1.101 91 A CA -1.654 50.408 52.037 0.042 0.000 0.674 91 A CB 0.700 19.828 19.000 0.213 0.000 1.277 91 A HN 0.479 nan 8.150 nan 0.000 0.419 92 P HA -0.101 nan 4.420 nan 0.000 0.228 92 P C 0.811 177.972 177.300 -0.233 0.000 1.151 92 P CA 1.432 64.443 63.100 -0.148 0.000 0.770 92 P CB -0.014 31.642 31.700 -0.073 0.000 0.786 93 N N -1.264 117.364 118.700 -0.121 0.000 2.521 93 N HA -0.054 4.686 4.740 0.001 0.000 0.188 93 N C 0.311 175.705 175.510 -0.194 0.000 1.146 93 N CA 0.528 53.511 53.050 -0.112 0.000 0.893 93 N CB -0.633 37.864 38.487 0.016 0.000 0.975 93 N HN 0.203 nan 8.380 nan 0.000 0.451 94 M N 0.339 119.771 119.600 -0.280 0.000 2.336 94 M HA 0.394 4.874 4.480 0.001 0.000 0.342 94 M C -1.303 174.760 176.300 -0.395 0.000 1.128 94 M CA -0.630 54.550 55.300 -0.200 0.000 1.016 94 M CB 1.457 34.010 32.600 -0.078 0.000 1.665 94 M HN -0.214 nan 8.290 nan 0.000 0.445 95 F N 1.116 121.119 119.950 0.089 0.000 2.540 95 F HA 0.349 4.877 4.527 0.001 0.000 0.317 95 F C 0.315 176.148 175.800 0.054 0.000 1.104 95 F CA -1.121 56.917 58.000 0.063 0.000 0.913 95 F CB 1.257 40.307 39.000 0.083 0.000 1.170 95 F HN 0.463 nan 8.300 nan 0.000 0.450 96 N N 2.608 121.446 118.700 0.231 0.000 2.402 96 N HA 0.065 4.805 4.740 0.001 0.000 0.259 96 N C 1.006 176.604 175.510 0.148 0.000 1.167 96 N CA 0.211 53.353 53.050 0.154 0.000 0.949 96 N CB 1.142 39.698 38.487 0.115 0.000 1.212 96 N HN 0.494 nan 8.380 nan 0.000 0.493 97 V N 3.766 123.758 119.914 0.130 0.000 2.370 97 V HA -0.304 3.816 4.120 0.001 0.000 0.252 97 V C 1.968 178.115 176.094 0.088 0.000 1.068 97 V CA 1.563 63.917 62.300 0.089 0.000 1.061 97 V CB -0.472 31.405 31.823 0.090 0.000 0.656 97 V HN 0.626 nan 8.190 nan 0.000 0.455 98 N N 0.249 119.007 118.700 0.097 0.000 2.080 98 N HA -0.135 4.606 4.740 0.001 0.000 0.189 98 N C 1.604 177.193 175.510 0.132 0.000 1.036 98 N CA 1.613 54.721 53.050 0.098 0.000 0.846 98 N CB -0.568 37.970 38.487 0.085 0.000 1.015 98 N HN 0.455 nan 8.380 nan 0.000 0.423 99 D N 0.105 120.584 120.400 0.132 0.000 2.149 99 D HA -0.087 4.554 4.640 0.001 0.000 0.198 99 D C 1.966 178.409 176.300 0.238 0.000 0.990 99 D CA 0.602 54.693 54.000 0.153 0.000 0.839 99 D CB -0.114 40.751 40.800 0.109 0.000 0.948 99 D HN 0.058 nan 8.370 nan 0.000 0.460 100 V N 0.346 120.386 119.914 0.211 0.000 2.379 100 V HA -0.077 4.044 4.120 0.001 0.000 0.243 100 V C 2.490 178.823 176.094 0.398 0.000 1.035 100 V CA 0.791 63.261 62.300 0.282 0.000 1.035 100 V CB -0.244 31.610 31.823 0.051 0.000 0.673 100 V HN 0.167 nan 8.190 nan 0.000 0.457 101 L N -0.261 121.078 121.223 0.193 0.000 2.240 101 L HA 0.218 4.558 4.340 0.001 0.000 0.211 101 L C 1.829 178.889 176.870 0.315 0.000 1.106 101 L CA 0.927 55.841 54.840 0.123 0.000 0.793 101 L CB -0.999 41.090 42.059 0.050 0.000 0.927 101 L HN 0.575 nan 8.230 nan 0.000 0.446 102 G N 0.827 109.834 108.800 0.345 0.000 2.611 102 G HA2 -0.423 3.537 3.960 0.001 0.000 0.301 102 G HA3 -0.423 3.537 3.960 0.001 0.000 0.301 102 G C 0.958 175.887 174.900 0.047 0.000 1.233 102 G CA 1.303 46.591 45.100 0.314 0.000 0.993 102 G HN 0.207 nan 8.290 nan 0.000 0.553 103 V N -2.769 117.061 119.914 -0.141 0.000 2.439 103 V HA -0.164 3.957 4.120 0.001 0.000 0.253 103 V C 2.194 178.006 176.094 -0.470 0.000 1.074 103 V CA 2.838 64.885 62.300 -0.423 0.000 1.076 103 V CB -1.112 30.284 31.823 -0.712 0.000 0.664 103 V HN 0.818 nan 8.190 nan 0.000 0.461 104 Y N 0.344 120.596 120.300 -0.079 0.000 2.537 104 Y HA 0.489 5.040 4.550 0.001 0.000 0.303 104 Y C 1.556 177.520 175.900 0.105 0.000 1.176 104 Y CA -0.516 57.555 58.100 -0.048 0.000 1.273 104 Y CB -0.775 37.473 38.460 -0.354 0.000 1.110 104 Y HN 0.104 nan 8.280 nan 0.000 0.518 105 S N 2.790 118.555 115.700 0.110 0.000 2.519 105 S HA 0.033 4.504 4.470 0.001 0.000 0.310 105 S C -1.259 173.316 174.600 -0.041 0.000 1.201 105 S CA -0.989 57.248 58.200 0.062 0.000 1.179 105 S CB 0.405 63.618 63.200 0.022 0.000 1.104 105 S HN 0.222 nan 8.310 nan 0.000 0.527 106 P HA -0.161 nan 4.420 nan 0.000 0.219 106 P C -0.126 176.693 177.300 -0.801 0.000 1.158 106 P CA 1.568 64.392 63.100 -0.459 0.000 0.895 106 P CB 0.076 31.448 31.700 -0.546 0.000 0.792 107 H N -4.118 114.874 119.070 -0.130 0.000 2.699 107 H HA 0.158 4.715 4.556 0.001 0.000 0.256 107 H C -1.813 173.343 175.328 -0.286 0.000 1.376 107 H CA -1.701 54.198 56.048 -0.248 0.000 1.549 107 H CB 0.682 30.346 29.762 -0.163 0.000 1.686 107 H HN 0.137 nan 8.280 nan 0.000 0.550 108 P HA -0.234 nan 4.420 nan 0.000 0.208 108 P C 1.427 178.661 177.300 -0.110 0.000 1.189 108 P CA 1.586 64.577 63.100 -0.181 0.000 0.931 108 P CB -0.136 31.470 31.700 -0.157 0.000 0.783 109 Y N 0.081 120.425 120.300 0.074 0.000 2.738 109 Y HA -0.047 4.503 4.550 0.001 0.000 0.293 109 Y C 1.612 177.550 175.900 0.064 0.000 1.156 109 Y CA 0.227 58.364 58.100 0.061 0.000 1.410 109 Y CB -2.214 36.276 38.460 0.050 0.000 0.966 109 Y HN 0.151 nan 8.280 nan 0.000 0.568 110 E N 0.580 120.907 120.200 0.212 0.000 2.474 110 E HA -0.065 4.285 4.350 0.001 0.000 0.194 110 E C 0.092 176.776 176.600 0.140 0.000 1.041 110 E CA 0.381 56.898 56.400 0.196 0.000 0.874 110 E CB -0.062 29.733 29.700 0.157 0.000 0.914 110 E HN 0.648 nan 8.360 nan 0.000 0.498 111 Q N 0.776 120.648 119.800 0.120 0.000 2.417 111 Q HA -0.258 4.083 4.340 0.001 0.000 0.350 111 Q C -1.118 174.951 176.000 0.115 0.000 1.364 111 Q CA 0.970 56.838 55.803 0.109 0.000 1.024 111 Q CB -2.487 26.316 28.738 0.108 0.000 1.235 111 Q HN 0.267 nan 8.270 nan 0.000 0.388 112 E N -0.221 120.049 120.200 0.117 0.000 2.349 112 E HA 0.595 4.946 4.350 0.001 0.000 0.262 112 E C -0.546 176.137 176.600 0.138 0.000 1.088 112 E CA -0.687 55.794 56.400 0.135 0.000 0.899 112 E CB 1.363 31.153 29.700 0.149 0.000 1.044 112 E HN 0.193 nan 8.360 nan 0.000 0.420 113 V N 2.015 122.018 119.914 0.149 0.000 2.488 113 V HA 0.190 4.311 4.120 0.001 0.000 0.293 113 V C -0.786 175.407 176.094 0.165 0.000 1.027 113 V CA -0.648 61.737 62.300 0.142 0.000 0.862 113 V CB 1.712 33.598 31.823 0.104 0.000 1.008 113 V HN 0.588 nan 8.190 nan 0.000 0.428 114 S N 3.446 119.266 115.700 0.198 0.000 2.489 114 S HA 0.740 5.211 4.470 0.001 0.000 0.291 114 S C 0.302 175.060 174.600 0.262 0.000 1.151 114 S CA -0.379 57.954 58.200 0.223 0.000 1.082 114 S CB 1.691 64.975 63.200 0.140 0.000 1.019 114 S HN 0.983 nan 8.310 nan 0.000 0.492 115 A N 3.025 125.951 122.820 0.176 0.000 2.269 115 A HA 0.491 4.811 4.320 0.001 0.000 0.302 115 A C -0.183 177.406 177.584 0.008 0.000 1.266 115 A CA -0.573 51.519 52.037 0.090 0.000 0.894 115 A CB -0.154 18.870 19.000 0.040 0.000 1.147 115 A HN 0.720 nan 8.150 nan 0.000 0.537 116 L N 3.650 124.823 121.223 -0.083 0.000 2.477 116 L HA 0.501 4.842 4.340 0.001 0.000 0.272 116 L C 1.141 177.851 176.870 -0.266 0.000 1.157 116 L CA 1.674 56.206 54.840 -0.512 0.000 0.889 116 L CB -0.113 41.789 42.059 -0.262 0.000 1.158 116 L HN 1.504 nan 8.230 nan 0.000 0.473 117 G N 2.407 111.017 108.800 -0.316 0.000 2.179 117 G HA2 0.120 4.081 3.960 0.001 0.000 0.260 117 G HA3 0.120 4.081 3.960 0.001 0.000 0.260 117 G C 1.050 176.015 174.900 0.109 0.000 0.977 117 G CA 0.246 45.284 45.100 -0.104 0.000 0.641 117 G HN 2.227 nan 8.290 nan 0.000 0.533 118 G N -1.140 107.706 108.800 0.077 0.000 2.466 118 G HA2 0.243 4.204 3.960 0.001 0.000 0.316 118 G HA3 0.243 4.204 3.960 0.001 0.000 0.316 118 G C -0.602 174.322 174.900 0.039 0.000 1.270 118 G CA -0.312 44.855 45.100 0.112 0.000 0.982 118 G HN 1.243 nan 8.290 nan 0.000 0.506 119 I N 2.306 122.826 120.570 -0.083 0.000 2.476 119 I HA 0.326 4.497 4.170 0.001 0.000 0.281 119 I C -2.123 173.768 176.117 -0.377 0.000 1.040 119 I CA -1.943 59.247 61.300 -0.183 0.000 1.094 119 I CB 2.418 40.344 38.000 -0.123 0.000 1.219 119 I HN 0.330 nan 8.210 nan 0.000 0.450 120 P HA -0.105 nan 4.420 nan 0.000 0.267 120 P C 0.287 177.427 177.300 -0.267 0.000 1.200 120 P CA 0.108 62.780 63.100 -0.713 0.000 0.772 120 P CB 1.045 32.312 31.700 -0.722 0.000 0.855 121 Y N 3.030 123.158 120.300 -0.286 0.000 2.207 121 Y HA -0.240 4.311 4.550 0.001 0.000 0.287 121 Y C 2.426 178.310 175.900 -0.028 0.000 1.156 121 Y CA 2.577 60.598 58.100 -0.132 0.000 1.182 121 Y CB -0.731 37.672 38.460 -0.095 0.000 0.979 121 Y HN 0.392 nan 8.280 nan 0.000 0.521 122 S N -0.918 114.784 115.700 0.002 0.000 2.555 122 S HA -0.170 4.301 4.470 0.001 0.000 0.230 122 S C 1.719 176.305 174.600 -0.023 0.000 0.978 122 S CA 1.003 59.215 58.200 0.020 0.000 0.934 122 S CB -0.297 62.980 63.200 0.129 0.000 0.766 122 S HN 0.718 nan 8.310 nan 0.000 0.533 123 Q N 0.257 119.944 119.800 -0.190 0.000 2.384 123 Q HA 0.332 4.673 4.340 0.001 0.000 0.207 123 Q C -0.173 175.728 176.000 -0.165 0.000 0.904 123 Q CA -0.098 55.378 55.803 -0.545 0.000 0.933 123 Q CB 0.219 28.603 28.738 -0.589 0.000 1.077 123 Q HN 0.595 nan 8.270 nan 0.000 0.522 124 I N 1.889 122.418 120.570 -0.068 0.000 2.379 124 I HA -0.029 4.141 4.170 0.001 0.000 0.290 124 I C 0.427 176.579 176.117 0.059 0.000 1.063 124 I CA -0.271 61.031 61.300 0.003 0.000 1.351 124 I CB 0.550 38.541 38.000 -0.014 0.000 1.410 124 I HN 0.202 nan 8.210 nan 0.000 0.505 125 Y N 6.929 127.104 120.300 -0.207 0.000 2.153 125 Y HA 0.125 4.676 4.550 0.001 0.000 0.289 125 Y C 1.257 176.942 175.900 -0.357 0.000 1.127 125 Y CA 1.316 59.083 58.100 -0.555 0.000 1.131 125 Y CB 0.184 38.240 38.460 -0.673 0.000 0.995 125 Y HN 0.589 nan 8.280 nan 0.000 0.505 126 G N -2.703 105.957 108.800 -0.233 0.000 2.494 126 G HA2 0.404 4.365 3.960 0.001 0.000 0.308 126 G HA3 0.404 4.365 3.960 0.001 0.000 0.308 126 G C -2.142 172.697 174.900 -0.101 0.000 1.263 126 G CA -0.317 44.486 45.100 -0.494 0.000 0.840 126 G HN 0.379 nan 8.290 nan 0.000 0.479 127 W N -2.055 119.120 121.300 -0.208 0.000 3.059 127 W HA 0.777 5.437 4.660 0.001 0.000 0.329 127 W C -2.407 173.973 176.519 -0.232 0.000 1.246 127 W CA -1.825 55.379 57.345 -0.235 0.000 1.190 127 W CB 0.581 29.788 29.460 -0.421 0.000 1.423 127 W HN 0.564 nan 8.180 nan 0.000 0.571 128 Y N 1.521 121.962 120.300 0.236 0.000 2.468 128 Y HA 0.612 5.162 4.550 0.001 0.000 0.342 128 Y C 0.546 176.497 175.900 0.084 0.000 1.021 128 Y CA -1.375 56.806 58.100 0.136 0.000 1.079 128 Y CB 1.933 40.400 38.460 0.012 0.000 1.226 128 Y HN 0.472 nan 8.280 nan 0.000 0.460 129 R N 1.338 121.916 120.500 0.129 0.000 2.428 129 R HA 0.738 5.078 4.340 0.001 0.000 0.294 129 R C -1.798 174.288 176.300 -0.356 0.000 1.000 129 R CA -0.561 55.380 56.100 -0.265 0.000 0.960 129 R CB 1.022 31.186 30.300 -0.228 0.000 1.076 129 R HN 0.580 nan 8.270 nan 0.000 0.475 130 V N 4.036 123.567 119.914 -0.637 0.000 2.407 130 V HA 0.295 4.416 4.120 0.001 0.000 0.291 130 V C -0.897 174.807 176.094 -0.651 0.000 1.018 130 V CA -0.882 60.998 62.300 -0.700 0.000 0.842 130 V CB 1.691 32.791 31.823 -1.205 0.000 0.996 130 V HN 0.848 nan 8.190 nan 0.000 0.426 131 N N 4.494 122.927 118.700 -0.445 0.000 2.392 131 N HA 0.633 5.373 4.740 0.001 0.000 0.283 131 N C -0.615 174.713 175.510 -0.304 0.000 1.003 131 N CA -0.802 51.941 53.050 -0.513 0.000 0.892 131 N CB 0.844 39.065 38.487 -0.444 0.000 1.193 131 N HN 0.565 nan 8.380 nan 0.000 0.487 132 F N 1.494 121.405 119.950 -0.064 0.000 3.004 132 F HA -0.210 4.318 4.527 0.001 0.000 0.264 132 F C 1.519 177.321 175.800 0.004 0.000 0.979 132 F CA 0.845 58.838 58.000 -0.011 0.000 0.896 132 F CB -2.198 36.794 39.000 -0.013 0.000 0.813 132 F HN 0.859 nan 8.300 nan 0.000 0.804 133 G N -1.258 107.594 108.800 0.086 0.000 2.168 133 G HA2 -0.113 3.848 3.960 0.001 0.000 0.257 133 G HA3 -0.113 3.848 3.960 0.001 0.000 0.257 133 G C -0.189 174.794 174.900 0.138 0.000 0.997 133 G CA 0.062 45.246 45.100 0.140 0.000 0.708 133 G HN 0.958 nan 8.290 nan 0.000 0.520 134 V N 1.399 121.321 119.914 0.014 0.000 2.443 134 V HA 0.470 4.590 4.120 0.001 0.000 0.293 134 V C 0.847 176.854 176.094 -0.145 0.000 1.021 134 V CA -1.086 61.215 62.300 0.002 0.000 0.848 134 V CB 1.695 33.538 31.823 0.034 0.000 0.998 134 V HN 0.317 nan 8.190 nan 0.000 0.424 135 I N 3.587 124.014 120.570 -0.237 0.000 2.683 135 I HA 0.038 4.208 4.170 0.001 0.000 0.286 135 I C 0.455 176.458 176.117 -0.189 0.000 1.175 135 I CA 0.367 61.469 61.300 -0.330 0.000 1.429 135 I CB 0.397 38.089 38.000 -0.515 0.000 1.371 135 I HN 0.693 nan 8.210 nan 0.000 0.569 136 D N 7.059 127.383 120.400 -0.127 0.000 2.316 136 D HA -0.027 4.614 4.640 0.001 0.000 0.245 136 D C 0.858 177.171 176.300 0.023 0.000 1.171 136 D CA -0.460 53.520 54.000 -0.033 0.000 0.856 136 D CB 0.869 41.676 40.800 0.012 0.000 1.090 136 D HN 0.464 nan 8.370 nan 0.000 0.476 137 E N 4.602 124.796 120.200 -0.010 0.000 2.506 137 E HA -0.139 4.211 4.350 0.001 0.000 0.210 137 E C -0.430 176.229 176.600 0.098 0.000 1.325 137 E CA -0.054 56.356 56.400 0.016 0.000 1.273 137 E CB -0.511 29.170 29.700 -0.032 0.000 1.276 137 E HN 0.448 nan 8.360 nan 0.000 0.442 138 R N 1.144 121.727 120.500 0.139 0.000 2.412 138 R HA 0.288 4.629 4.340 0.001 0.000 0.304 138 R C -1.020 175.206 176.300 -0.124 0.000 1.066 138 R CA -0.833 55.249 56.100 -0.030 0.000 0.923 138 R CB 0.560 30.804 30.300 -0.094 0.000 1.156 138 R HN 0.192 nan 8.270 nan 0.000 0.513 139 L N 3.718 124.788 121.223 -0.255 0.000 2.397 139 L HA 0.307 4.648 4.340 0.001 0.000 0.271 139 L C -1.098 175.345 176.870 -0.712 0.000 1.148 139 L CA 0.158 54.634 54.840 -0.607 0.000 0.825 139 L CB 0.675 42.347 42.059 -0.645 0.000 1.117 139 L HN 0.618 nan 8.230 nan 0.000 0.456 140 H N 4.053 122.675 119.070 -0.748 0.000 2.595 140 H HA 0.490 5.047 4.556 0.001 0.000 0.313 140 H C -0.470 174.235 175.328 -1.039 0.000 1.023 140 H CA -0.682 54.884 56.048 -0.803 0.000 1.218 140 H CB 0.690 29.953 29.762 -0.832 0.000 1.403 140 H HN 0.399 nan 8.280 nan 0.000 0.477 141 R N 2.170 122.262 120.500 -0.679 0.000 2.537 141 R HA 0.008 4.349 4.340 0.001 0.000 0.280 141 R C 0.080 176.009 176.300 -0.619 0.000 1.058 141 R CA -0.202 55.461 56.100 -0.729 0.000 1.057 141 R CB 0.243 30.206 30.300 -0.562 0.000 0.973 141 R HN 0.641 nan 8.270 nan 0.000 0.438 142 N N 2.785 121.142 118.700 -0.572 0.000 2.411 142 N HA 0.015 4.756 4.740 0.001 0.000 0.259 142 N C 0.769 176.198 175.510 -0.134 0.000 1.103 142 N CA -0.010 52.892 53.050 -0.246 0.000 0.954 142 N CB 0.614 39.005 38.487 -0.160 0.000 1.085 142 N HN 0.406 nan 8.380 nan 0.000 0.485 143 R N 2.768 123.251 120.500 -0.028 0.000 2.152 143 R HA -0.081 4.260 4.340 0.001 0.000 0.232 143 R C 0.357 176.689 176.300 0.054 0.000 1.117 143 R CA 1.165 57.273 56.100 0.012 0.000 0.981 143 R CB -0.105 30.223 30.300 0.047 0.000 0.870 143 R HN 0.625 nan 8.270 nan 0.000 0.451 144 E N 0.521 120.762 120.200 0.068 0.000 2.403 144 E HA -0.012 4.338 4.350 0.001 0.000 0.188 144 E C -0.845 175.779 176.600 0.040 0.000 1.056 144 E CA -0.377 56.071 56.400 0.080 0.000 0.892 144 E CB 0.150 29.970 29.700 0.201 0.000 1.049 144 E HN 0.241 nan 8.360 nan 0.000 0.465 145 Y N 1.979 122.236 120.300 -0.070 0.000 2.402 145 Y HA 0.080 4.631 4.550 0.001 0.000 0.333 145 Y C -0.096 175.871 175.900 0.112 0.000 1.076 145 Y CA -0.993 57.098 58.100 -0.015 0.000 1.299 145 Y CB 0.521 38.949 38.460 -0.054 0.000 1.197 145 Y HN -0.192 nan 8.280 nan 0.000 0.517 146 R N 5.897 126.140 120.500 -0.428 0.000 2.325 146 R HA 0.025 4.365 4.340 0.001 0.000 0.323 146 R C 0.185 176.223 176.300 -0.437 0.000 1.177 146 R CA 0.150 56.100 56.100 -0.250 0.000 1.018 146 R CB 0.076 30.338 30.300 -0.062 0.000 1.070 146 R HN 0.942 nan 8.270 nan 0.000 0.495 147 D N 2.194 122.452 120.400 -0.237 0.000 2.084 147 D HA -0.137 4.504 4.640 0.001 0.000 0.196 147 D C 1.865 178.196 176.300 0.051 0.000 0.985 147 D CA 1.090 55.111 54.000 0.036 0.000 0.826 147 D CB 0.306 41.267 40.800 0.268 0.000 0.978 147 D HN 0.410 nan 8.370 nan 0.000 0.456 148 R N -1.119 119.401 120.500 0.033 0.000 2.083 148 R HA -0.235 4.106 4.340 0.001 0.000 0.237 148 R C 2.243 178.547 176.300 0.007 0.000 1.137 148 R CA 1.458 57.575 56.100 0.028 0.000 0.951 148 R CB -0.556 29.760 30.300 0.027 0.000 0.851 148 R HN 0.329 nan 8.270 nan 0.000 0.434 149 Y N 0.071 120.262 120.300 -0.181 0.000 2.114 149 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 149 Y C 1.568 177.269 175.900 -0.332 0.000 1.143 149 Y CA 1.857 59.771 58.100 -0.309 0.000 1.135 149 Y CB -0.491 37.670 38.460 -0.498 0.000 0.980 149 Y HN 0.112 nan 8.280 nan 0.000 0.499 150 Y N -0.070 120.157 120.300 -0.123 0.000 2.583 150 Y HA 0.013 4.564 4.550 0.001 0.000 0.293 150 Y C 2.512 178.364 175.900 -0.080 0.000 1.157 150 Y CA 0.690 58.700 58.100 -0.149 0.000 1.315 150 Y CB -0.506 37.918 38.460 -0.059 0.000 1.021 150 Y HN 0.070 nan 8.280 nan 0.000 0.536 151 R N 1.309 121.844 120.500 0.058 0.000 2.094 151 R HA -0.200 4.141 4.340 0.001 0.000 0.239 151 R C 1.266 177.563 176.300 -0.005 0.000 1.137 151 R CA 2.023 58.154 56.100 0.051 0.000 0.943 151 R CB -0.182 30.137 30.300 0.033 0.000 0.850 151 R HN 0.460 nan 8.270 nan 0.000 0.433 152 N N 0.109 118.770 118.700 -0.066 0.000 2.270 152 N HA 0.033 4.773 4.740 0.001 0.000 0.198 152 N C 0.103 175.555 175.510 -0.096 0.000 1.117 152 N CA 0.105 53.110 53.050 -0.076 0.000 0.845 152 N CB 0.002 38.437 38.487 -0.088 0.000 0.980 152 N HN 0.162 nan 8.380 nan 0.000 0.486 153 L N -0.133 121.029 121.223 -0.101 0.000 2.421 153 L HA 0.402 4.742 4.340 0.001 0.000 0.263 153 L C 0.372 177.218 176.870 -0.040 0.000 1.122 153 L CA -0.464 54.319 54.840 -0.094 0.000 0.804 153 L CB 0.713 42.708 42.059 -0.106 0.000 1.150 153 L HN 0.148 nan 8.230 nan 0.000 0.457 154 N N -0.046 118.625 118.700 -0.048 0.000 2.853 154 N HA 0.398 5.138 4.740 0.001 0.000 0.258 154 N C -1.072 174.401 175.510 -0.062 0.000 1.444 154 N CA -0.672 52.352 53.050 -0.043 0.000 0.837 154 N CB 2.090 40.554 38.487 -0.039 0.000 1.489 154 N HN 0.198 nan 8.380 nan 0.000 0.529 155 I N 1.531 122.061 120.570 -0.067 0.000 2.813 155 I HA 0.031 4.201 4.170 0.001 0.000 0.287 155 I C 1.174 177.205 176.117 -0.143 0.000 1.196 155 I CA -0.140 61.095 61.300 -0.108 0.000 1.421 155 I CB -0.334 37.624 38.000 -0.069 0.000 1.365 155 I HN 0.486 nan 8.210 nan 0.000 0.591 156 A N 8.671 131.323 122.820 -0.280 0.000 2.488 156 A HA 0.397 4.718 4.320 0.001 0.000 0.249 156 A C -1.984 175.546 177.584 -0.089 0.000 1.083 156 A CA -0.939 50.935 52.037 -0.272 0.000 0.768 156 A CB -0.736 17.844 19.000 -0.701 0.000 1.017 156 A HN 0.547 nan 8.150 nan 0.000 0.496 157 P HA 0.145 nan 4.420 nan 0.000 0.271 157 P C 0.844 178.128 177.300 -0.027 0.000 1.218 157 P CA 0.434 63.522 63.100 -0.019 0.000 0.780 157 P CB 0.964 32.645 31.700 -0.030 0.000 0.901 158 A N 3.102 125.856 122.820 -0.109 0.000 1.997 158 A HA -0.254 4.067 4.320 0.001 0.000 0.221 158 A C 2.001 178.996 177.584 -0.981 0.000 1.172 158 A CA 1.773 53.603 52.037 -0.346 0.000 0.645 158 A CB -1.174 17.674 19.000 -0.254 0.000 0.813 158 A HN 0.662 nan 8.150 nan 0.000 0.454 159 E N -0.242 119.529 120.200 -0.714 0.000 2.086 159 E HA -0.253 4.098 4.350 0.001 0.000 0.200 159 E C 1.332 177.618 176.600 -0.523 0.000 1.012 159 E CA 1.501 57.501 56.400 -0.667 0.000 0.812 159 E CB -0.313 29.295 29.700 -0.153 0.000 0.743 159 E HN 0.606 nan 8.360 nan 0.000 0.453 160 D N -0.638 119.636 120.400 -0.211 0.000 2.269 160 D HA -0.044 4.596 4.640 0.001 0.000 0.208 160 D C 1.811 178.062 176.300 -0.082 0.000 0.963 160 D CA 1.006 55.004 54.000 -0.004 0.000 0.864 160 D CB -0.279 40.636 40.800 0.191 0.000 0.936 160 D HN 0.269 nan 8.370 nan 0.000 0.505 161 G N -0.525 108.088 108.800 -0.311 0.000 2.539 161 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 161 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 161 G C 1.066 175.791 174.900 -0.292 0.000 1.141 161 G CA -0.011 44.648 45.100 -0.734 0.000 0.806 161 G HN 0.134 nan 8.290 nan 0.000 0.533 162 Y N 2.248 122.446 120.300 -0.170 0.000 2.062 162 Y HA -0.312 4.238 4.550 0.001 0.000 0.276 162 Y C 2.939 178.953 175.900 0.190 0.000 1.189 162 Y CA 1.710 59.803 58.100 -0.013 0.000 1.130 162 Y CB -0.775 37.521 38.460 -0.274 0.000 0.959 162 Y HN 0.343 nan 8.280 nan 0.000 0.499 163 R N 0.094 120.781 120.500 0.312 0.000 2.189 163 R HA -0.016 4.324 4.340 0.001 0.000 0.218 163 R C 1.600 178.038 176.300 0.230 0.000 1.074 163 R CA 1.359 57.650 56.100 0.318 0.000 0.991 163 R CB -0.777 29.654 30.300 0.219 0.000 0.883 163 R HN 0.318 nan 8.270 nan 0.000 0.457 164 L N 0.964 122.235 121.223 0.079 0.000 2.591 164 L HA 0.251 4.591 4.340 0.001 0.000 0.228 164 L C 2.210 179.055 176.870 -0.041 0.000 1.133 164 L CA 0.144 54.986 54.840 0.003 0.000 0.880 164 L CB -0.205 41.772 42.059 -0.136 0.000 1.033 164 L HN 0.260 nan 8.230 nan 0.000 0.450 165 A N 0.618 123.412 122.820 -0.043 0.000 2.139 165 A HA -0.120 4.201 4.320 0.001 0.000 0.221 165 A C 2.127 179.430 177.584 -0.468 0.000 1.159 165 A CA 1.294 53.121 52.037 -0.350 0.000 0.662 165 A CB -0.772 17.896 19.000 -0.552 0.000 0.796 165 A HN 0.579 nan 8.150 nan 0.000 0.463 166 G N -2.386 106.354 108.800 -0.100 0.000 2.205 166 G HA2 -0.328 3.632 3.960 0.001 0.000 0.269 166 G HA3 -0.328 3.632 3.960 0.001 0.000 0.269 166 G C 0.141 175.049 174.900 0.014 0.000 0.977 166 G CA 0.433 45.535 45.100 0.004 0.000 0.652 166 G HN 0.398 nan 8.290 nan 0.000 0.539 167 F N 2.490 122.266 119.950 -0.290 0.000 2.642 167 F HA 0.249 4.777 4.527 0.001 0.000 0.371 167 F C -0.543 175.205 175.800 -0.087 0.000 1.120 167 F CA -1.192 56.415 58.000 -0.656 0.000 1.331 167 F CB -0.088 37.990 39.000 -1.537 0.000 1.044 167 F HN 0.005 nan 8.300 nan 0.000 0.594 168 P HA 0.040 nan 4.420 nan 0.000 0.269 168 P C -2.227 175.264 177.300 0.318 0.000 1.215 168 P CA -1.033 62.217 63.100 0.250 0.000 0.780 168 P CB 0.295 32.117 31.700 0.202 0.000 0.898 169 P HA -0.333 nan 4.420 nan 0.000 0.229 169 P C 1.268 178.768 177.300 0.333 0.000 1.147 169 P CA 2.294 65.552 63.100 0.263 0.000 0.949 169 P CB -0.164 31.612 31.700 0.127 0.000 0.786 170 D N -3.198 117.315 120.400 0.188 0.000 2.178 170 D HA -0.192 4.449 4.640 0.001 0.000 0.217 170 D C 1.256 177.584 176.300 0.047 0.000 0.992 170 D CA 0.956 55.020 54.000 0.107 0.000 0.895 170 D CB -1.564 39.229 40.800 -0.011 0.000 1.031 170 D HN 0.236 nan 8.370 nan 0.000 0.453 171 H N 1.305 120.215 119.070 -0.267 0.000 2.926 171 H HA -0.318 4.239 4.556 0.001 0.000 0.310 171 H C 1.381 176.215 175.328 -0.823 0.000 1.022 171 H CA 1.746 57.382 56.048 -0.686 0.000 1.193 171 H CB -0.923 28.163 29.762 -1.126 0.000 1.359 171 H HN 0.721 nan 8.280 nan 0.000 0.351 172 Q N -2.612 117.001 119.800 -0.312 0.000 2.024 172 Q HA -0.394 3.946 4.340 0.001 0.000 0.167 172 Q C 1.731 177.674 176.000 -0.094 0.000 2.753 172 Q CA 3.077 58.772 55.803 -0.180 0.000 0.629 172 Q CB -1.604 27.025 28.738 -0.182 0.000 0.619 172 Q HN 0.585 nan 8.270 nan 0.000 0.566 173 A N 0.067 122.632 122.820 -0.424 0.000 1.908 173 A HA -0.182 4.139 4.320 0.001 0.000 0.218 173 A C 1.364 179.103 177.584 0.258 0.000 1.181 173 A CA 1.626 53.523 52.037 -0.234 0.000 0.627 173 A CB -1.372 16.726 19.000 -1.504 0.000 0.818 173 A HN 0.687 nan 8.150 nan 0.000 0.445 174 W N -0.800 120.505 121.300 0.009 0.000 2.480 174 W HA -0.085 4.575 4.660 0.001 0.000 0.257 174 W C 1.665 178.257 176.519 0.122 0.000 1.235 174 W CA 0.530 57.949 57.345 0.123 0.000 1.218 174 W CB 0.053 29.542 29.460 0.048 0.000 1.131 174 W HN 0.242 nan 8.180 nan 0.000 0.606 175 R N 0.140 120.836 120.500 0.327 0.000 2.662 175 R HA 0.098 4.439 4.340 0.001 0.000 0.396 175 R C -0.368 176.062 176.300 0.217 0.000 1.096 175 R CA 0.043 56.273 56.100 0.217 0.000 1.081 175 R CB 0.292 30.672 30.300 0.132 0.000 1.382 175 R HN 0.229 nan 8.270 nan 0.000 0.580 176 E N -0.752 119.639 120.200 0.317 0.000 2.445 176 E HA 0.240 4.591 4.350 0.001 0.000 0.279 176 E C -1.221 175.547 176.600 0.279 0.000 1.018 176 E CA -1.095 55.482 56.400 0.294 0.000 0.816 176 E CB 0.938 30.818 29.700 0.300 0.000 1.356 176 E HN -0.230 nan 8.360 nan 0.000 0.462 177 E N 1.174 121.414 120.200 0.066 0.000 2.376 177 E HA 0.117 4.468 4.350 0.001 0.000 0.266 177 E C -1.895 174.216 176.600 -0.815 0.000 1.009 177 E CA -1.591 54.671 56.400 -0.229 0.000 0.902 177 E CB 0.723 30.305 29.700 -0.198 0.000 0.972 177 E HN 0.347 nan 8.360 nan 0.000 0.439 178 P HA 0.187 nan 4.420 nan 0.000 0.289 178 P C 0.465 177.458 177.300 -0.512 0.000 1.599 178 P CA -0.199 62.425 63.100 -0.794 0.000 1.239 178 P CB 0.212 31.387 31.700 -0.875 0.000 1.581 179 W N -0.410 120.896 121.300 0.010 0.000 2.595 179 W HA 0.114 4.774 4.660 0.001 0.000 0.257 179 W C 1.592 178.412 176.519 0.501 0.000 1.267 179 W CA 0.170 57.691 57.345 0.292 0.000 1.300 179 W CB -0.732 28.890 29.460 0.270 0.000 1.120 179 W HN 0.078 nan 8.180 nan 0.000 0.618 180 I N 0.466 121.344 120.570 0.513 0.000 2.353 180 I HA -0.292 3.878 4.170 0.001 0.000 0.248 180 I C 2.013 178.277 176.117 0.245 0.000 1.119 180 I CA 1.600 63.125 61.300 0.375 0.000 1.417 180 I CB -0.170 38.002 38.000 0.287 0.000 1.078 180 I HN -0.177 nan 8.210 nan 0.000 0.421 181 H N -0.743 118.344 119.070 0.028 0.000 2.559 181 H HA -0.026 4.531 4.556 0.001 0.000 0.273 181 H C 0.669 175.792 175.328 -0.342 0.000 1.000 181 H CA 1.094 57.036 56.048 -0.176 0.000 1.195 181 H CB -0.159 29.420 29.762 -0.304 0.000 1.368 181 H HN 0.541 nan 8.280 nan 0.000 0.592 182 H N -2.004 117.212 119.070 0.244 0.000 3.540 182 H HA 0.462 5.019 4.556 0.001 0.000 0.259 182 H C 0.512 175.916 175.328 0.126 0.000 1.197 182 H CA 0.162 56.340 56.048 0.217 0.000 1.136 182 H CB 0.635 30.595 29.762 0.329 0.000 1.605 182 H HN 0.195 nan 8.280 nan 0.000 0.657 183 A N 2.517 125.394 122.820 0.095 0.000 2.561 183 A HA 0.160 4.481 4.320 0.001 0.000 0.251 183 A C -1.986 175.374 177.584 -0.374 0.000 1.062 183 A CA -0.742 51.047 52.037 -0.415 0.000 0.761 183 A CB -0.216 18.506 19.000 -0.463 0.000 0.986 183 A HN 0.100 nan 8.150 nan 0.000 0.510 184 P HA 0.081 nan 4.420 nan 0.000 0.269 184 P C -0.112 177.050 177.300 -0.231 0.000 1.217 184 P CA -0.139 62.824 63.100 -0.230 0.000 0.783 184 P CB 0.342 31.940 31.700 -0.171 0.000 0.898 185 Q N 1.102 120.825 119.800 -0.128 0.000 2.514 185 Q HA 0.267 4.608 4.340 0.001 0.000 0.243 185 Q C 0.781 176.714 176.000 -0.111 0.000 1.339 185 Q CA 1.330 57.070 55.803 -0.104 0.000 0.879 185 Q CB -1.473 27.229 28.738 -0.060 0.000 1.625 185 Q HN 0.732 nan 8.270 nan 0.000 0.542 186 G N 0.864 109.572 108.800 -0.153 0.000 2.407 186 G HA2 -0.120 3.841 3.960 0.001 0.000 0.210 186 G HA3 -0.120 3.841 3.960 0.001 0.000 0.210 186 G C -0.306 174.479 174.900 -0.192 0.000 1.015 186 G CA -0.326 44.697 45.100 -0.128 0.000 0.807 186 G HN 0.541 nan 8.290 nan 0.000 0.539 187 C N -0.083 118.998 119.300 -0.365 0.000 2.707 187 C HA 1.069 5.529 4.460 0.001 0.000 0.313 187 C C 0.858 175.583 174.990 -0.442 0.000 1.209 187 C CA 0.284 58.911 59.018 -0.652 0.000 1.635 187 C CB 0.950 27.673 27.740 -1.695 0.000 2.206 187 C HN 1.995 nan 8.230 nan 0.000 0.485 188 G N 0.000 108.707 108.800 -0.154 0.000 5.446 188 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 188 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 188 G CA 0.000 45.139 45.100 0.066 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925