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 1k4k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKSLQALFGG TFDPVHYGHL KPVETLANLI GLTRVTIIPN NVPPHRPQPE DATA SEQUENCE ANSVQRKHML ELAIADKPLF TLDERELKRN APSYTAQTLK EWRQEQGPDV DATA SEQUENCE PLAFIIGQDS LLTFPTWYEY ETILDNAHLI VCRRPGYPLE MAQPQYQQWL DATA SEQUENCE EDHLTHNPED LHLQPAGKIY LAETPWFNIS ATIIRERLQN GESCEDLLPE DATA SEQUENCE PVLTYINQQG LY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 0.478 120.902 120.400 0.039 0.000 2.233 2 K HA 0.511 5.024 4.320 0.322 0.000 0.239 2 K C -0.749 175.883 176.600 0.054 0.000 1.064 2 K CA 0.032 56.343 56.287 0.040 0.000 0.884 2 K CB 0.846 33.370 32.500 0.038 0.000 1.166 2 K HN 0.545 nan 8.250 nan 0.000 0.512 3 S N 0.775 116.506 115.700 0.053 0.000 2.505 3 S HA 0.184 4.848 4.470 0.322 0.000 0.276 3 S C -0.691 173.948 174.600 0.066 0.000 1.274 3 S CA -0.607 57.632 58.200 0.066 0.000 1.053 3 S CB -0.060 63.170 63.200 0.050 0.000 0.919 3 S HN 0.410 nan 8.310 nan 0.000 0.490 4 L N 5.711 126.979 121.223 0.076 0.000 2.490 4 L HA 0.271 4.804 4.340 0.322 0.000 0.274 4 L C -0.291 176.574 176.870 -0.008 0.000 1.201 4 L CA 0.928 55.769 54.840 0.001 0.000 0.869 4 L CB 0.501 42.474 42.059 -0.143 0.000 1.123 4 L HN 0.542 nan 8.230 nan 0.000 0.484 5 Q N 4.907 124.693 119.800 -0.023 0.000 2.341 5 Q HA 0.587 5.120 4.340 0.322 0.000 0.268 5 Q C -0.765 175.153 176.000 -0.137 0.000 1.013 5 Q CA -0.472 55.309 55.803 -0.037 0.000 0.798 5 Q CB 1.764 30.530 28.738 0.047 0.000 1.253 5 Q HN 0.848 nan 8.270 nan 0.000 0.457 6 A N 4.001 126.740 122.820 -0.136 0.000 2.301 6 A HA 0.728 5.241 4.320 0.322 0.000 0.312 6 A C -0.451 177.016 177.584 -0.195 0.000 1.182 6 A CA -0.487 51.456 52.037 -0.156 0.000 0.826 6 A CB 0.589 19.531 19.000 -0.097 0.000 1.134 6 A HN 0.696 nan 8.150 nan 0.000 0.501 7 L N 1.979 123.052 121.223 -0.250 0.000 2.329 7 L HA 0.532 5.066 4.340 0.322 0.000 0.279 7 L C -1.037 175.934 176.870 0.168 0.000 1.014 7 L CA -0.484 54.222 54.840 -0.224 0.000 0.814 7 L CB 1.738 43.459 42.059 -0.564 0.000 1.257 7 L HN 0.722 nan 8.230 nan 0.000 0.424 8 F N 2.415 122.409 119.950 0.074 0.000 2.552 8 F HA 0.639 5.366 4.527 0.334 0.000 0.369 8 F C 0.264 176.221 175.800 0.263 0.000 1.112 8 F CA -1.286 56.831 58.000 0.195 0.000 1.129 8 F CB 0.878 40.002 39.000 0.207 0.000 1.360 8 F HN 0.376 nan 8.300 nan 0.000 0.473 9 G N 1.507 110.541 108.800 0.391 0.000 2.502 9 G HA2 0.658 4.811 3.960 0.322 0.000 0.305 9 G HA3 0.658 4.811 3.960 0.322 0.000 0.305 9 G C -0.234 174.639 174.900 -0.045 0.000 1.190 9 G CA -0.097 45.118 45.100 0.191 0.000 0.933 9 G HN 1.257 nan 8.290 nan 0.000 0.503 10 G N -1.719 106.980 108.800 -0.167 0.000 2.359 10 G HA2 0.362 4.516 3.960 0.322 0.000 0.293 10 G HA3 0.362 4.516 3.960 0.322 0.000 0.293 10 G C 0.272 174.838 174.900 -0.556 0.000 1.300 10 G CA 0.472 45.207 45.100 -0.609 0.000 0.888 10 G HN 0.698 nan 8.290 nan 0.000 0.541 11 T N -0.295 113.871 114.554 -0.647 0.000 2.983 11 T HA 0.281 4.824 4.350 0.322 0.000 0.250 11 T C 0.667 175.259 174.700 -0.180 0.000 1.037 11 T CA 1.170 63.087 62.100 -0.306 0.000 1.142 11 T CB -0.269 68.462 68.868 -0.228 0.000 0.876 11 T HN 1.133 nan 8.240 nan 0.000 0.455 12 F N 1.936 121.716 119.950 -0.282 0.000 2.576 12 F HA -0.137 4.568 4.527 0.296 0.000 0.316 12 F C -0.095 175.647 175.800 -0.097 0.000 1.063 12 F CA -0.252 57.567 58.000 -0.303 0.000 1.093 12 F CB -1.585 37.168 39.000 -0.411 0.000 1.399 12 F HN 0.172 nan 8.300 nan 0.000 0.819 13 D N 2.564 123.013 120.400 0.082 0.000 2.502 13 D HA 0.351 5.184 4.640 0.322 0.000 0.301 13 D C -2.494 173.862 176.300 0.094 0.000 1.202 13 D CA -1.649 52.441 54.000 0.150 0.000 0.878 13 D CB 1.225 42.084 40.800 0.099 0.000 1.062 13 D HN 0.111 nan 8.370 nan 0.000 0.499 14 P HA 0.266 nan 4.420 nan 0.000 0.292 14 P C -0.302 177.116 177.300 0.197 0.000 1.304 14 P CA -0.778 62.445 63.100 0.205 0.000 0.848 14 P CB 1.602 33.454 31.700 0.253 0.000 1.260 15 V N 1.989 121.984 119.914 0.136 0.000 2.843 15 V HA 0.249 4.562 4.120 0.322 0.000 0.305 15 V C 0.083 176.232 176.094 0.092 0.000 1.065 15 V CA 0.488 62.870 62.300 0.136 0.000 1.116 15 V CB -0.468 31.278 31.823 -0.129 0.000 0.968 15 V HN 0.852 nan 8.190 nan 0.000 0.487 16 H N 3.210 122.395 119.070 0.192 0.000 2.933 16 H HA 0.264 5.006 4.556 0.310 0.000 0.310 16 H C -0.071 175.125 175.328 -0.219 0.000 1.351 16 H CA -0.611 55.320 56.048 -0.196 0.000 1.137 16 H CB 0.719 30.328 29.762 -0.255 0.000 1.853 16 H HN 0.493 nan 8.280 nan 0.000 0.539 17 Y N 0.518 120.828 120.300 0.015 0.000 2.333 17 Y HA -0.117 4.643 4.550 0.351 0.000 0.290 17 Y C 2.626 178.347 175.900 -0.298 0.000 1.144 17 Y CA 0.742 58.731 58.100 -0.185 0.000 1.228 17 Y CB -0.061 38.226 38.460 -0.289 0.000 0.985 17 Y HN 0.863 nan 8.280 nan 0.000 0.542 18 G N -0.716 108.144 108.800 0.101 0.000 2.448 18 G HA2 -0.216 3.937 3.960 0.322 0.000 0.219 18 G HA3 -0.216 3.937 3.960 0.322 0.000 0.219 18 G C 1.199 176.071 174.900 -0.048 0.000 1.127 18 G CA 0.920 45.988 45.100 -0.054 0.000 0.766 18 G HN 0.399 nan 8.290 nan 0.000 0.552 19 H N 0.191 119.294 119.070 0.056 0.000 2.306 19 H HA 0.161 4.902 4.556 0.308 0.000 0.307 19 H C 2.749 178.221 175.328 0.240 0.000 1.061 19 H CA 0.706 56.868 56.048 0.190 0.000 1.359 19 H CB -0.509 29.326 29.762 0.123 0.000 1.407 19 H HN 0.245 nan 8.280 nan 0.000 0.517 20 L N 0.734 122.102 121.223 0.242 0.000 2.027 20 L HA -0.141 4.392 4.340 0.322 0.000 0.206 20 L C 2.546 179.540 176.870 0.207 0.000 1.074 20 L CA 1.031 55.982 54.840 0.186 0.000 0.745 20 L CB -0.354 41.753 42.059 0.081 0.000 0.898 20 L HN 0.102 nan 8.230 nan 0.000 0.433 21 K N 0.144 120.571 120.400 0.045 0.000 2.009 21 K HA -0.144 4.370 4.320 0.322 0.000 0.210 21 K C 0.045 176.745 176.600 0.167 0.000 1.049 21 K CA 1.508 57.801 56.287 0.009 0.000 0.929 21 K CB -1.749 30.541 32.500 -0.350 0.000 0.714 21 K HN 0.272 nan 8.250 nan 0.000 0.440 22 P HA -0.106 nan 4.420 nan 0.000 0.216 22 P C 1.673 179.054 177.300 0.135 0.000 1.150 22 P CA 0.901 64.150 63.100 0.248 0.000 0.837 22 P CB 0.077 31.927 31.700 0.250 0.000 0.786 23 V N -0.267 119.714 119.914 0.112 0.000 2.453 23 V HA -0.185 4.128 4.120 0.322 0.000 0.247 23 V C 2.216 178.362 176.094 0.086 0.000 1.048 23 V CA 1.659 63.993 62.300 0.055 0.000 1.049 23 V CB -1.063 30.790 31.823 0.050 0.000 0.672 23 V HN 0.158 nan 8.190 nan 0.000 0.457 24 E N 0.021 120.321 120.200 0.167 0.000 2.077 24 E HA -0.184 4.359 4.350 0.322 0.000 0.193 24 E C 2.291 178.923 176.600 0.053 0.000 0.989 24 E CA 1.830 58.284 56.400 0.089 0.000 0.800 24 E CB -0.244 29.542 29.700 0.144 0.000 0.746 24 E HN 0.558 nan 8.360 nan 0.000 0.452 25 T N 1.652 116.259 114.554 0.088 0.000 2.777 25 T HA -0.140 4.403 4.350 0.322 0.000 0.266 25 T C 1.860 176.595 174.700 0.058 0.000 1.040 25 T CA 0.827 62.974 62.100 0.078 0.000 1.141 25 T CB -0.234 68.700 68.868 0.110 0.000 0.868 25 T HN 0.052 nan 8.240 nan 0.000 0.444 26 L N 1.695 122.952 121.223 0.057 0.000 2.042 26 L HA -0.003 4.530 4.340 0.322 0.000 0.210 26 L C 2.587 179.471 176.870 0.023 0.000 1.076 26 L CA 2.025 56.894 54.840 0.047 0.000 0.749 26 L CB -1.013 41.063 42.059 0.028 0.000 0.893 26 L HN 0.220 nan 8.230 nan 0.000 0.432 27 A N -0.550 122.263 122.820 -0.012 0.000 1.933 27 A HA -0.253 4.260 4.320 0.322 0.000 0.218 27 A C 2.214 179.789 177.584 -0.014 0.000 1.175 27 A CA 1.863 53.878 52.037 -0.038 0.000 0.628 27 A CB -0.912 18.026 19.000 -0.104 0.000 0.814 27 A HN 0.622 nan 8.150 nan 0.000 0.444 28 N N 0.093 118.791 118.700 -0.002 0.000 2.171 28 N HA -0.030 4.903 4.740 0.322 0.000 0.184 28 N C 1.561 177.080 175.510 0.015 0.000 1.021 28 N CA 1.314 54.366 53.050 0.004 0.000 0.854 28 N CB -0.403 38.091 38.487 0.011 0.000 0.994 28 N HN 0.474 nan 8.380 nan 0.000 0.426 29 L N 0.461 121.703 121.223 0.032 0.000 2.141 29 L HA -0.041 4.493 4.340 0.322 0.000 0.209 29 L C 1.588 178.485 176.870 0.044 0.000 1.094 29 L CA 0.903 55.771 54.840 0.046 0.000 0.763 29 L CB -0.216 41.887 42.059 0.074 0.000 0.908 29 L HN 0.306 nan 8.230 nan 0.000 0.437 30 I N -4.713 115.884 120.570 0.046 0.000 3.966 30 I HA 0.461 4.825 4.170 0.322 0.000 0.324 30 I C 0.915 177.093 176.117 0.101 0.000 1.517 30 I CA 0.112 61.447 61.300 0.058 0.000 1.117 30 I CB 0.475 38.499 38.000 0.040 0.000 1.190 30 I HN 0.101 nan 8.210 nan 0.000 0.466 31 G N 2.428 111.252 108.800 0.039 0.000 2.198 31 G HA2 -0.247 3.906 3.960 0.322 0.000 0.257 31 G HA3 -0.247 3.906 3.960 0.322 0.000 0.257 31 G C -0.309 174.656 174.900 0.108 0.000 1.042 31 G CA -0.055 45.063 45.100 0.029 0.000 0.791 31 G HN 0.326 nan 8.290 nan 0.000 0.502 32 L N 1.584 122.843 121.223 0.060 0.000 2.385 32 L HA 0.462 4.995 4.340 0.322 0.000 0.281 32 L C 2.041 178.896 176.870 -0.024 0.000 1.106 32 L CA 1.217 56.065 54.840 0.013 0.000 0.856 32 L CB 1.045 43.077 42.059 -0.045 0.000 1.186 32 L HN 0.424 nan 8.230 nan 0.000 0.453 33 T N 1.226 115.774 114.554 -0.011 0.000 3.067 33 T HA 0.124 4.667 4.350 0.322 0.000 0.257 33 T C 0.864 175.529 174.700 -0.058 0.000 1.105 33 T CA 0.052 62.133 62.100 -0.031 0.000 1.104 33 T CB 0.103 68.967 68.868 -0.006 0.000 0.925 33 T HN 0.438 nan 8.240 nan 0.000 0.498 34 R N -0.205 120.256 120.500 -0.065 0.000 2.594 34 R HA 0.593 5.127 4.340 0.322 0.000 0.265 34 R C -2.486 173.762 176.300 -0.086 0.000 1.070 34 R CA -0.612 55.444 56.100 -0.073 0.000 0.909 34 R CB 2.316 32.611 30.300 -0.008 0.000 1.243 34 R HN 0.097 nan 8.270 nan 0.000 0.455 35 V N 2.723 122.574 119.914 -0.106 0.000 2.525 35 V HA 0.404 4.717 4.120 0.322 0.000 0.299 35 V C -0.558 175.605 176.094 0.114 0.000 1.034 35 V CA -0.615 61.673 62.300 -0.021 0.000 0.863 35 V CB 2.194 33.985 31.823 -0.054 0.000 0.999 35 V HN 0.804 nan 8.190 nan 0.000 0.423 36 T N 6.436 121.039 114.554 0.081 0.000 2.749 36 T HA 0.591 5.134 4.350 0.322 0.000 0.287 36 T C -0.069 174.706 174.700 0.124 0.000 0.970 36 T CA -0.071 62.091 62.100 0.102 0.000 0.980 36 T CB 0.656 69.546 68.868 0.037 0.000 0.924 36 T HN 0.371 nan 8.240 nan 0.000 0.456 37 I N 4.120 124.764 120.570 0.124 0.000 2.365 37 I HA 0.366 4.729 4.170 0.322 0.000 0.291 37 I C 0.023 176.130 176.117 -0.017 0.000 1.004 37 I CA -0.478 60.827 61.300 0.009 0.000 1.311 37 I CB 0.944 38.796 38.000 -0.245 0.000 1.401 37 I HN 0.495 nan 8.210 nan 0.000 0.491 38 I N 8.628 129.218 120.570 0.033 0.000 2.460 38 I HA 0.268 4.631 4.170 0.322 0.000 0.277 38 I C -2.296 173.880 176.117 0.098 0.000 1.057 38 I CA -1.886 59.462 61.300 0.080 0.000 1.179 38 I CB 0.909 38.988 38.000 0.132 0.000 1.329 38 I HN 0.263 nan 8.210 nan 0.000 0.478 39 P HA 0.119 nan 4.420 nan 0.000 0.276 39 P C -0.856 176.482 177.300 0.062 0.000 1.235 39 P CA -0.147 63.023 63.100 0.116 0.000 0.772 39 P CB 0.858 32.576 31.700 0.030 0.000 0.871 40 N N 2.445 121.163 118.700 0.030 0.000 2.463 40 N HA 0.152 5.086 4.740 0.322 0.000 0.270 40 N C 0.341 175.823 175.510 -0.046 0.000 1.205 40 N CA -0.226 52.808 53.050 -0.026 0.000 0.974 40 N CB 0.535 38.973 38.487 -0.083 0.000 1.197 40 N HN 0.513 nan 8.380 nan 0.000 0.504 41 N N -1.526 117.134 118.700 -0.066 0.000 2.495 41 N HA 0.325 5.259 4.740 0.322 0.000 0.280 41 N C -1.053 174.384 175.510 -0.123 0.000 1.168 41 N CA -0.634 52.374 53.050 -0.070 0.000 0.978 41 N CB 0.794 39.248 38.487 -0.055 0.000 1.191 41 N HN 0.086 nan 8.380 nan 0.000 0.497 42 V N 1.420 121.261 119.914 -0.121 0.000 2.370 42 V HA 0.403 4.716 4.120 0.322 0.000 0.283 42 V C -2.071 173.921 176.094 -0.170 0.000 1.023 42 V CA -1.726 60.475 62.300 -0.166 0.000 0.857 42 V CB 1.105 32.840 31.823 -0.146 0.000 0.985 42 V HN 0.752 nan 8.190 nan 0.000 0.443 43 P HA 0.046 nan 4.420 nan 0.000 0.263 43 P C -1.980 175.245 177.300 -0.125 0.000 1.175 43 P CA -0.669 62.339 63.100 -0.153 0.000 0.761 43 P CB 0.090 31.699 31.700 -0.152 0.000 0.794 44 P HA -0.238 nan 4.420 nan 0.000 0.216 44 P C 1.048 178.374 177.300 0.043 0.000 1.154 44 P CA 1.776 64.895 63.100 0.033 0.000 0.865 44 P CB -0.567 31.181 31.700 0.080 0.000 0.789 45 H N -2.926 116.161 119.070 0.028 0.000 2.559 45 H HA 0.164 4.915 4.556 0.326 0.000 0.273 45 H C 0.690 176.039 175.328 0.035 0.000 1.000 45 H CA 0.076 56.146 56.048 0.036 0.000 1.195 45 H CB -0.228 29.567 29.762 0.055 0.000 1.368 45 H HN -0.093 nan 8.280 nan 0.000 0.592 46 R N 1.013 121.269 120.500 -0.407 0.000 2.720 46 R HA 0.314 4.848 4.340 0.322 0.000 0.272 46 R C -2.660 173.548 176.300 -0.153 0.000 0.991 46 R CA -2.750 53.171 56.100 -0.299 0.000 1.010 46 R CB 0.336 30.395 30.300 -0.401 0.000 1.141 46 R HN 0.166 nan 8.270 nan 0.000 0.494 47 P HA -0.039 nan 4.420 nan 0.000 0.260 47 P C -0.410 176.842 177.300 -0.082 0.000 1.185 47 P CA 0.405 63.461 63.100 -0.073 0.000 0.763 47 P CB 0.462 32.123 31.700 -0.065 0.000 0.776 48 Q N 4.462 124.228 119.800 -0.056 0.000 2.306 48 Q HA 0.307 4.840 4.340 0.322 0.000 0.241 48 Q C -1.768 174.215 176.000 -0.029 0.000 0.948 48 Q CA -1.555 54.218 55.803 -0.050 0.000 0.886 48 Q CB -0.114 28.603 28.738 -0.034 0.000 1.227 48 Q HN 0.421 nan 8.270 nan 0.000 0.457 49 P HA 0.066 nan 4.420 nan 0.000 0.274 49 P C 0.136 177.458 177.300 0.037 0.000 1.231 49 P CA -0.103 63.004 63.100 0.011 0.000 0.790 49 P CB 1.139 32.844 31.700 0.009 0.000 0.951 50 E N 1.793 122.048 120.200 0.093 0.000 2.072 50 E HA -0.011 4.533 4.350 0.322 0.000 0.190 50 E C 0.508 177.117 176.600 0.015 0.000 0.982 50 E CA 0.217 56.664 56.400 0.078 0.000 0.803 50 E CB -0.173 29.628 29.700 0.168 0.000 0.755 50 E HN 0.596 nan 8.360 nan 0.000 0.453 51 A N 1.672 124.521 122.820 0.049 0.000 2.363 51 A HA 0.244 4.757 4.320 0.322 0.000 0.270 51 A C -0.237 177.357 177.584 0.017 0.000 1.121 51 A CA -0.422 51.607 52.037 -0.014 0.000 0.800 51 A CB 0.126 19.153 19.000 0.046 0.000 1.052 51 A HN 0.526 nan 8.150 nan 0.000 0.493 52 N N 1.524 120.224 118.700 -0.000 0.000 2.364 52 N HA 0.171 5.104 4.740 0.322 0.000 0.264 52 N C 0.846 176.368 175.510 0.019 0.000 1.263 52 N CA 0.178 53.231 53.050 0.005 0.000 0.959 52 N CB 0.085 38.569 38.487 -0.005 0.000 1.204 52 N HN 0.296 nan 8.380 nan 0.000 0.550 53 S N -0.952 114.755 115.700 0.012 0.000 2.374 53 S HA -0.132 4.532 4.470 0.322 0.000 0.227 53 S C 1.745 176.358 174.600 0.022 0.000 1.037 53 S CA 1.065 59.273 58.200 0.013 0.000 1.024 53 S CB -0.455 62.748 63.200 0.006 0.000 0.861 53 S HN 0.417 nan 8.310 nan 0.000 0.456 54 V N 1.604 121.536 119.914 0.029 0.000 2.358 54 V HA -0.209 4.104 4.120 0.322 0.000 0.246 54 V C 2.425 178.566 176.094 0.078 0.000 1.047 54 V CA 1.656 63.984 62.300 0.046 0.000 1.035 54 V CB -0.682 31.168 31.823 0.044 0.000 0.658 54 V HN 0.491 nan 8.190 nan 0.000 0.452 55 Q N -0.408 119.449 119.800 0.095 0.000 2.046 55 Q HA -0.157 4.377 4.340 0.322 0.000 0.200 55 Q C 2.483 178.545 176.000 0.103 0.000 0.975 55 Q CA 1.433 57.341 55.803 0.174 0.000 0.836 55 Q CB -0.219 28.614 28.738 0.158 0.000 0.896 55 Q HN 0.576 nan 8.270 nan 0.000 0.428 56 R N 0.806 121.345 120.500 0.065 0.000 2.096 56 R HA -0.127 4.406 4.340 0.322 0.000 0.235 56 R C 2.283 178.563 176.300 -0.034 0.000 1.127 56 R CA 1.307 57.429 56.100 0.038 0.000 0.968 56 R CB -0.233 30.098 30.300 0.051 0.000 0.861 56 R HN 0.145 nan 8.270 nan 0.000 0.440 57 K N 0.265 120.647 120.400 -0.030 0.000 2.026 57 K HA -0.216 4.298 4.320 0.322 0.000 0.208 57 K C 2.180 178.706 176.600 -0.123 0.000 1.048 57 K CA 1.445 57.688 56.287 -0.074 0.000 0.929 57 K CB -0.212 32.265 32.500 -0.037 0.000 0.713 57 K HN 0.239 nan 8.250 nan 0.000 0.439 58 H N 0.511 119.455 119.070 -0.211 0.000 2.353 58 H HA -0.078 4.652 4.556 0.290 0.000 0.300 58 H C 2.001 177.056 175.328 -0.455 0.000 1.090 58 H CA 2.027 57.861 56.048 -0.357 0.000 1.327 58 H CB 0.062 29.513 29.762 -0.518 0.000 1.383 58 H HN 0.289 nan 8.280 nan 0.000 0.508 59 M N -0.174 119.260 119.600 -0.277 0.000 2.175 59 M HA -0.148 4.525 4.480 0.322 0.000 0.264 59 M C 2.657 178.823 176.300 -0.223 0.000 1.063 59 M CA 1.018 56.183 55.300 -0.225 0.000 1.119 59 M CB -0.145 32.419 32.600 -0.059 0.000 1.377 59 M HN 0.192 nan 8.290 nan 0.000 0.415 60 L N -0.019 121.058 121.223 -0.243 0.000 2.046 60 L HA -0.216 4.318 4.340 0.322 0.000 0.208 60 L C 2.321 179.024 176.870 -0.279 0.000 1.077 60 L CA 1.449 56.102 54.840 -0.312 0.000 0.747 60 L CB -0.480 41.351 42.059 -0.381 0.000 0.896 60 L HN 0.330 nan 8.230 nan 0.000 0.432 61 E N -0.142 119.891 120.200 -0.279 0.000 2.110 61 E HA -0.224 4.320 4.350 0.322 0.000 0.193 61 E C 2.321 178.770 176.600 -0.251 0.000 0.988 61 E CA 1.008 57.250 56.400 -0.263 0.000 0.804 61 E CB -0.083 29.426 29.700 -0.319 0.000 0.745 61 E HN 0.460 nan 8.360 nan 0.000 0.458 62 L N 0.447 121.493 121.223 -0.296 0.000 2.027 62 L HA -0.165 4.368 4.340 0.322 0.000 0.206 62 L C 2.600 179.390 176.870 -0.135 0.000 1.074 62 L CA 1.012 55.728 54.840 -0.207 0.000 0.745 62 L CB -0.453 41.497 42.059 -0.181 0.000 0.898 62 L HN 0.148 nan 8.230 nan 0.000 0.433 63 A N 0.622 123.348 122.820 -0.157 0.000 1.933 63 A HA -0.169 4.345 4.320 0.322 0.000 0.218 63 A C 2.030 179.552 177.584 -0.103 0.000 1.175 63 A CA 1.840 53.795 52.037 -0.136 0.000 0.628 63 A CB -0.663 18.216 19.000 -0.202 0.000 0.814 63 A HN 0.613 nan 8.150 nan 0.000 0.444 64 I N -4.534 115.965 120.570 -0.119 0.000 3.956 64 I HA 0.452 4.816 4.170 0.322 0.000 0.333 64 I C 1.828 177.954 176.117 0.016 0.000 1.302 64 I CA 0.639 61.921 61.300 -0.030 0.000 1.122 64 I CB 0.019 37.999 38.000 -0.034 0.000 1.013 64 I HN 0.098 nan 8.210 nan 0.000 0.405 65 A N 2.494 125.298 122.820 -0.027 0.000 1.978 65 A HA -0.230 4.284 4.320 0.322 0.000 0.220 65 A C 1.778 179.369 177.584 0.012 0.000 1.170 65 A CA 2.076 54.101 52.037 -0.019 0.000 0.636 65 A CB -0.574 18.398 19.000 -0.046 0.000 0.810 65 A HN 0.748 nan 8.150 nan 0.000 0.448 66 D N -1.363 119.054 120.400 0.029 0.000 2.463 66 D HA 0.120 4.953 4.640 0.322 0.000 0.224 66 D C -0.174 176.168 176.300 0.069 0.000 1.174 66 D CA -0.041 53.984 54.000 0.041 0.000 0.829 66 D CB -0.042 40.782 40.800 0.039 0.000 0.993 66 D HN 0.306 nan 8.370 nan 0.000 0.497 67 K N 1.251 121.713 120.400 0.102 0.000 2.687 67 K HA 0.267 4.780 4.320 0.322 0.000 0.197 67 K C -2.190 174.494 176.600 0.140 0.000 1.049 67 K CA -1.654 54.729 56.287 0.160 0.000 1.030 67 K CB 2.183 34.875 32.500 0.319 0.000 1.261 67 K HN -0.252 nan 8.250 nan 0.000 0.565 68 P HA -0.247 nan 4.420 nan 0.000 0.218 68 P C 1.164 178.446 177.300 -0.030 0.000 1.150 68 P CA 0.785 63.896 63.100 0.019 0.000 0.841 68 P CB 0.262 31.963 31.700 0.002 0.000 0.784 69 L N -2.018 119.135 121.223 -0.116 0.000 2.079 69 L HA -0.030 4.503 4.340 0.322 0.000 0.210 69 L C 0.696 177.354 176.870 -0.353 0.000 1.081 69 L CA 1.443 56.097 54.840 -0.310 0.000 0.752 69 L CB -0.895 40.824 42.059 -0.567 0.000 0.896 69 L HN -0.225 nan 8.230 nan 0.000 0.433 70 F N -0.800 119.161 119.950 0.019 0.000 2.399 70 F HA 0.498 5.230 4.527 0.341 0.000 0.334 70 F C 0.689 176.492 175.800 0.004 0.000 1.097 70 F CA -0.428 57.582 58.000 0.016 0.000 1.076 70 F CB 1.301 40.305 39.000 0.007 0.000 1.162 70 F HN -0.269 nan 8.300 nan 0.000 0.495 71 T N 3.023 117.705 114.554 0.213 0.000 2.896 71 T HA 0.646 5.189 4.350 0.322 0.000 0.297 71 T C -1.782 172.981 174.700 0.105 0.000 1.108 71 T CA -0.638 61.538 62.100 0.126 0.000 1.004 71 T CB 1.337 70.270 68.868 0.108 0.000 1.159 71 T HN 0.528 nan 8.240 nan 0.000 0.499 72 L N 3.147 124.403 121.223 0.055 0.000 2.322 72 L HA 0.689 5.222 4.340 0.322 0.000 0.281 72 L C -1.108 175.803 176.870 0.068 0.000 1.014 72 L CA -0.414 54.438 54.840 0.020 0.000 0.815 72 L CB 1.647 43.675 42.059 -0.052 0.000 1.247 72 L HN 0.594 nan 8.230 nan 0.000 0.421 73 D N 3.408 123.872 120.400 0.106 0.000 2.392 73 D HA 0.147 4.981 4.640 0.322 0.000 0.228 73 D C 0.222 176.587 176.300 0.108 0.000 1.074 73 D CA -0.282 53.818 54.000 0.167 0.000 0.838 73 D CB 1.267 42.271 40.800 0.339 0.000 1.067 73 D HN 0.729 nan 8.370 nan 0.000 0.511 74 E N 3.474 123.717 120.200 0.071 0.000 2.403 74 E HA -0.010 4.534 4.350 0.322 0.000 0.188 74 E C 1.325 177.959 176.600 0.058 0.000 1.056 74 E CA -0.309 56.119 56.400 0.046 0.000 0.892 74 E CB -0.054 29.657 29.700 0.019 0.000 1.049 74 E HN 0.484 nan 8.360 nan 0.000 0.465 75 R N 1.171 121.725 120.500 0.091 0.000 2.105 75 R HA -0.160 4.373 4.340 0.322 0.000 0.239 75 R C 1.274 177.618 176.300 0.073 0.000 1.135 75 R CA 1.437 57.589 56.100 0.086 0.000 0.967 75 R CB -0.248 30.126 30.300 0.123 0.000 0.861 75 R HN 0.075 nan 8.270 nan 0.000 0.442 76 E N 1.318 121.563 120.200 0.076 0.000 2.158 76 E HA -0.045 4.498 4.350 0.322 0.000 0.191 76 E C 2.243 178.856 176.600 0.023 0.000 0.982 76 E CA 0.829 57.258 56.400 0.047 0.000 0.823 76 E CB -0.135 29.590 29.700 0.041 0.000 0.766 76 E HN 0.454 nan 8.360 nan 0.000 0.468 77 L N 0.313 121.550 121.223 0.023 0.000 2.201 77 L HA -0.087 4.446 4.340 0.322 0.000 0.212 77 L C 2.131 179.009 176.870 0.013 0.000 1.105 77 L CA 1.028 55.875 54.840 0.012 0.000 0.775 77 L CB -0.194 41.870 42.059 0.010 0.000 0.913 77 L HN -0.021 nan 8.230 nan 0.000 0.440 78 K N -0.493 119.919 120.400 0.021 0.000 2.393 78 K HA 0.060 4.573 4.320 0.322 0.000 0.193 78 K C 0.842 177.454 176.600 0.021 0.000 1.026 78 K CA -0.208 56.091 56.287 0.019 0.000 1.064 78 K CB 0.311 32.823 32.500 0.021 0.000 0.833 78 K HN 0.079 nan 8.250 nan 0.000 0.521 79 R N 1.301 121.816 120.500 0.025 0.000 2.537 79 R HA 0.036 4.569 4.340 0.322 0.000 0.280 79 R C -0.369 175.944 176.300 0.022 0.000 1.058 79 R CA 0.301 56.418 56.100 0.028 0.000 1.057 79 R CB 0.299 30.621 30.300 0.036 0.000 0.973 79 R HN 0.119 nan 8.270 nan 0.000 0.438 80 N N 1.540 120.255 118.700 0.025 0.000 2.362 80 N HA 0.128 5.061 4.740 0.322 0.000 0.211 80 N C -0.990 174.537 175.510 0.029 0.000 1.170 80 N CA -0.048 53.016 53.050 0.023 0.000 0.828 80 N CB 0.945 39.445 38.487 0.022 0.000 1.034 80 N HN 0.512 nan 8.380 nan 0.000 0.475 81 A N 0.277 123.117 122.820 0.034 0.000 2.609 81 A HA 0.598 5.111 4.320 0.322 0.000 0.291 81 A C -2.808 174.796 177.584 0.033 0.000 1.096 81 A CA -1.390 50.676 52.037 0.048 0.000 0.684 81 A CB 0.895 19.937 19.000 0.070 0.000 1.282 81 A HN -0.113 nan 8.150 nan 0.000 0.412 82 P HA 0.256 nan 4.420 nan 0.000 0.269 82 P C -0.289 176.910 177.300 -0.170 0.000 1.209 82 P CA 0.204 63.265 63.100 -0.066 0.000 0.776 82 P CB 0.623 32.314 31.700 -0.016 0.000 0.876 83 S N 1.711 117.231 115.700 -0.300 0.000 2.565 83 S HA 0.358 5.021 4.470 0.322 0.000 0.276 83 S C -0.663 173.575 174.600 -0.603 0.000 1.326 83 S CA 0.138 58.171 58.200 -0.279 0.000 1.045 83 S CB -0.201 62.890 63.200 -0.182 0.000 0.918 83 S HN 0.304 nan 8.310 nan 0.000 0.505 84 Y N 0.062 120.362 120.300 0.000 0.000 2.401 84 Y HA 0.201 4.947 4.550 0.327 0.000 0.330 84 Y C 1.476 177.366 175.900 -0.016 0.000 1.071 84 Y CA -0.914 57.165 58.100 -0.034 0.000 1.049 84 Y CB 1.397 39.843 38.460 -0.023 0.000 1.239 84 Y HN 0.607 nan 8.280 nan 0.000 0.437 85 T N 1.124 115.717 114.554 0.064 0.000 2.685 85 T HA -0.315 4.228 4.350 0.322 0.000 0.268 85 T C 2.067 176.817 174.700 0.084 0.000 1.034 85 T CA 2.175 64.286 62.100 0.018 0.000 1.149 85 T CB -0.217 68.629 68.868 -0.037 0.000 0.860 85 T HN 0.815 nan 8.240 nan 0.000 0.449 86 A N 1.183 124.071 122.820 0.112 0.000 1.892 86 A HA -0.226 4.287 4.320 0.322 0.000 0.218 86 A C 2.287 179.972 177.584 0.170 0.000 1.188 86 A CA 2.173 54.292 52.037 0.136 0.000 0.631 86 A CB -0.803 18.250 19.000 0.087 0.000 0.822 86 A HN 0.451 nan 8.150 nan 0.000 0.447 87 Q N -0.432 119.468 119.800 0.166 0.000 2.119 87 Q HA -0.098 4.435 4.340 0.322 0.000 0.201 87 Q C 1.996 178.121 176.000 0.209 0.000 0.972 87 Q CA 2.446 58.349 55.803 0.166 0.000 0.847 87 Q CB -0.950 27.884 28.738 0.160 0.000 0.903 87 Q HN 0.586 nan 8.270 nan 0.000 0.433 88 T N 0.956 115.654 114.554 0.240 0.000 2.746 88 T HA -0.135 4.408 4.350 0.322 0.000 0.267 88 T C 1.582 176.548 174.700 0.444 0.000 1.039 88 T CA 1.270 63.565 62.100 0.325 0.000 1.142 88 T CB -0.380 68.670 68.868 0.304 0.000 0.866 88 T HN 0.284 nan 8.240 nan 0.000 0.444 89 L N 1.681 123.186 121.223 0.470 0.000 2.027 89 L HA 0.035 4.569 4.340 0.322 0.000 0.206 89 L C 2.370 179.447 176.870 0.344 0.000 1.074 89 L CA 1.893 57.040 54.840 0.512 0.000 0.745 89 L CB -0.629 41.788 42.059 0.596 0.000 0.898 89 L HN 0.108 nan 8.230 nan 0.000 0.433 90 K N -0.333 120.223 120.400 0.259 0.000 2.044 90 K HA -0.249 4.264 4.320 0.322 0.000 0.210 90 K C 1.878 178.580 176.600 0.170 0.000 1.049 90 K CA 2.145 58.541 56.287 0.181 0.000 0.927 90 K CB -0.252 32.330 32.500 0.136 0.000 0.713 90 K HN 0.551 nan 8.250 nan 0.000 0.443 91 E N -0.550 119.766 120.200 0.193 0.000 2.077 91 E HA -0.198 4.345 4.350 0.322 0.000 0.193 91 E C 1.850 178.515 176.600 0.108 0.000 0.989 91 E CA 1.422 57.902 56.400 0.133 0.000 0.800 91 E CB -0.218 29.562 29.700 0.133 0.000 0.746 91 E HN 0.444 nan 8.360 nan 0.000 0.452 92 W N 1.140 122.486 121.300 0.077 0.000 2.363 92 W HA -0.140 4.713 4.660 0.321 0.000 0.296 92 W C 2.605 179.141 176.519 0.028 0.000 1.212 92 W CA 1.095 58.469 57.345 0.048 0.000 1.260 92 W CB -0.019 29.466 29.460 0.042 0.000 1.131 92 W HN -0.023 nan 8.180 nan 0.000 0.530 93 R N 0.509 121.154 120.500 0.241 0.000 2.075 93 R HA -0.147 4.386 4.340 0.322 0.000 0.232 93 R C 1.931 178.275 176.300 0.073 0.000 1.126 93 R CA 1.943 58.128 56.100 0.143 0.000 0.963 93 R CB -0.933 29.444 30.300 0.128 0.000 0.858 93 R HN 0.203 nan 8.270 nan 0.000 0.435 94 Q N -0.050 119.785 119.800 0.058 0.000 2.124 94 Q HA -0.118 4.416 4.340 0.322 0.000 0.202 94 Q C 1.661 177.649 176.000 -0.019 0.000 0.977 94 Q CA 2.047 57.862 55.803 0.020 0.000 0.850 94 Q CB 0.110 28.860 28.738 0.020 0.000 0.901 94 Q HN 0.504 nan 8.270 nan 0.000 0.429 95 E N -0.694 119.467 120.200 -0.064 0.000 2.216 95 E HA -0.128 4.415 4.350 0.322 0.000 0.192 95 E C 1.768 178.303 176.600 -0.108 0.000 0.988 95 E CA 0.642 56.964 56.400 -0.131 0.000 0.834 95 E CB 0.260 29.791 29.700 -0.282 0.000 0.772 95 E HN 0.275 nan 8.360 nan 0.000 0.479 96 Q N -0.419 119.347 119.800 -0.056 0.000 2.391 96 Q HA 0.171 4.704 4.340 0.322 0.000 0.211 96 Q C 0.919 176.926 176.000 0.012 0.000 0.908 96 Q CA 0.739 56.536 55.803 -0.010 0.000 0.920 96 Q CB 1.392 30.172 28.738 0.069 0.000 1.056 96 Q HN 0.227 nan 8.270 nan 0.000 0.523 97 G N 1.464 110.273 108.800 0.016 0.000 2.757 97 G HA2 -0.190 3.963 3.960 0.322 0.000 0.638 97 G HA3 -0.190 3.963 3.960 0.322 0.000 0.638 97 G C -2.314 172.603 174.900 0.027 0.000 1.344 97 G CA -0.358 44.752 45.100 0.018 0.000 0.855 97 G HN 0.037 nan 8.290 nan 0.000 0.537 98 P HA 0.138 nan 4.420 nan 0.000 0.229 98 P C 0.855 178.167 177.300 0.020 0.000 1.160 98 P CA 1.378 64.490 63.100 0.021 0.000 0.777 98 P CB 0.250 31.962 31.700 0.019 0.000 0.814 99 D N -0.845 119.568 120.400 0.022 0.000 2.340 99 D HA 0.043 4.876 4.640 0.322 0.000 0.217 99 D C -0.288 176.030 176.300 0.030 0.000 1.081 99 D CA 0.098 54.112 54.000 0.024 0.000 0.842 99 D CB 0.152 40.965 40.800 0.021 0.000 0.934 99 D HN -0.109 nan 8.370 nan 0.000 0.511 100 V N 2.700 122.634 119.914 0.034 0.000 2.370 100 V HA 0.320 4.633 4.120 0.322 0.000 0.279 100 V C -2.149 173.965 176.094 0.033 0.000 1.029 100 V CA -1.654 60.672 62.300 0.045 0.000 0.870 100 V CB 1.540 33.403 31.823 0.066 0.000 0.984 100 V HN -0.015 nan 8.190 nan 0.000 0.451 101 P HA 0.337 nan 4.420 nan 0.000 0.271 101 P C -0.874 176.424 177.300 -0.004 0.000 1.216 101 P CA -0.020 63.095 63.100 0.025 0.000 0.771 101 P CB 0.591 32.331 31.700 0.067 0.000 0.864 102 L N 2.156 123.342 121.223 -0.062 0.000 2.362 102 L HA 0.836 5.370 4.340 0.322 0.000 0.271 102 L C -0.197 176.578 176.870 -0.158 0.000 1.002 102 L CA -0.853 53.907 54.840 -0.133 0.000 0.818 102 L CB 2.190 44.154 42.059 -0.158 0.000 1.298 102 L HN 0.325 nan 8.230 nan 0.000 0.420 103 A N 2.602 125.284 122.820 -0.230 0.000 2.408 103 A HA 0.732 5.245 4.320 0.322 0.000 0.295 103 A C -1.399 176.034 177.584 -0.252 0.000 1.040 103 A CA -0.342 51.608 52.037 -0.144 0.000 0.707 103 A CB 0.866 19.843 19.000 -0.038 0.000 1.235 103 A HN 0.508 nan 8.150 nan 0.000 0.418 104 F N 2.057 122.021 119.950 0.025 0.000 2.411 104 F HA 0.469 5.188 4.527 0.320 0.000 0.350 104 F C 0.415 176.238 175.800 0.039 0.000 1.114 104 F CA -0.114 57.914 58.000 0.045 0.000 1.135 104 F CB 1.371 40.425 39.000 0.089 0.000 1.120 104 F HN 0.373 nan 8.300 nan 0.000 0.495 105 I N 5.862 126.581 120.570 0.248 0.000 2.342 105 I HA 0.387 4.750 4.170 0.322 0.000 0.291 105 I C -0.086 176.147 176.117 0.193 0.000 1.010 105 I CA -0.340 61.028 61.300 0.113 0.000 1.308 105 I CB 0.653 38.601 38.000 -0.087 0.000 1.400 105 I HN 0.479 nan 8.210 nan 0.000 0.488 106 I N 2.419 123.062 120.570 0.121 0.000 3.174 106 I HA 0.846 5.209 4.170 0.322 0.000 0.313 106 I C 0.079 176.262 176.117 0.111 0.000 1.155 106 I CA -0.950 60.439 61.300 0.148 0.000 0.977 106 I CB 1.859 39.917 38.000 0.096 0.000 1.248 106 I HN 0.474 nan 8.210 nan 0.000 0.453 107 G N 0.693 109.575 108.800 0.138 0.000 2.504 107 G HA2 0.256 4.409 3.960 0.322 0.000 0.288 107 G HA3 0.256 4.409 3.960 0.322 0.000 0.288 107 G C 0.107 175.053 174.900 0.077 0.000 1.182 107 G CA -0.430 44.744 45.100 0.123 0.000 0.894 107 G HN 0.915 nan 8.290 nan 0.000 0.521 108 Q N -0.331 119.496 119.800 0.046 0.000 2.226 108 Q HA -0.151 4.383 4.340 0.322 0.000 0.204 108 Q C 1.914 177.963 176.000 0.082 0.000 0.975 108 Q CA 2.026 57.852 55.803 0.038 0.000 0.866 108 Q CB -0.012 28.734 28.738 0.014 0.000 0.915 108 Q HN 0.769 nan 8.270 nan 0.000 0.440 109 D N -0.565 119.841 120.400 0.010 0.000 2.117 109 D HA -0.125 4.709 4.640 0.322 0.000 0.198 109 D C 1.678 178.085 176.300 0.178 0.000 0.982 109 D CA 1.363 55.424 54.000 0.101 0.000 0.828 109 D CB -0.400 40.376 40.800 -0.041 0.000 0.967 109 D HN 0.123 nan 8.370 nan 0.000 0.464 110 S N 0.450 116.242 115.700 0.154 0.000 2.419 110 S HA -0.087 4.576 4.470 0.322 0.000 0.233 110 S C 1.883 176.649 174.600 0.277 0.000 1.016 110 S CA 0.487 58.822 58.200 0.226 0.000 0.974 110 S CB -0.331 63.005 63.200 0.228 0.000 0.786 110 S HN 0.234 nan 8.310 nan 0.000 0.492 111 L N 1.916 123.242 121.223 0.171 0.000 2.093 111 L HA 0.045 4.578 4.340 0.322 0.000 0.208 111 L C 1.768 178.764 176.870 0.209 0.000 1.085 111 L CA 1.607 56.520 54.840 0.122 0.000 0.755 111 L CB -0.539 41.540 42.059 0.033 0.000 0.904 111 L HN 0.276 nan 8.230 nan 0.000 0.435 112 L N -0.807 120.542 121.223 0.209 0.000 2.275 112 L HA -0.072 4.461 4.340 0.322 0.000 0.215 112 L C 1.580 178.562 176.870 0.187 0.000 1.119 112 L CA 1.377 56.334 54.840 0.194 0.000 0.790 112 L CB -1.104 41.067 42.059 0.187 0.000 0.919 112 L HN 0.527 nan 8.230 nan 0.000 0.443 113 T N -5.594 109.106 114.554 0.243 0.000 3.182 113 T HA 0.085 4.629 4.350 0.322 0.000 0.277 113 T C 1.206 176.060 174.700 0.256 0.000 1.013 113 T CA -0.418 61.825 62.100 0.238 0.000 0.900 113 T CB -0.212 68.879 68.868 0.370 0.000 1.098 113 T HN 0.004 nan 8.240 nan 0.000 0.543 114 F N 3.667 123.647 119.950 0.050 0.000 2.087 114 F HA 0.019 4.738 4.527 0.320 0.000 0.299 114 F C -1.005 174.732 175.800 -0.106 0.000 1.100 114 F CA 1.236 59.249 58.000 0.021 0.000 1.226 114 F CB -1.070 37.890 39.000 -0.067 0.000 0.983 114 F HN 0.218 nan 8.300 nan 0.000 0.479 115 P HA -0.123 nan 4.420 nan 0.000 0.218 115 P C 1.655 178.632 177.300 -0.538 0.000 1.148 115 P CA 2.190 64.735 63.100 -0.925 0.000 0.822 115 P CB -0.211 30.294 31.700 -1.991 0.000 0.784 116 T N -2.537 111.738 114.554 -0.464 0.000 2.857 116 T HA -0.097 4.446 4.350 0.322 0.000 0.266 116 T C 0.936 175.180 174.700 -0.759 0.000 1.048 116 T CA 1.164 62.909 62.100 -0.592 0.000 1.139 116 T CB -0.600 67.871 68.868 -0.662 0.000 0.874 116 T HN 0.256 nan 8.240 nan 0.000 0.455 117 W N -0.437 120.780 121.300 -0.138 0.000 3.103 117 W HA 0.400 5.257 4.660 0.329 0.000 0.325 117 W C -0.443 175.795 176.519 -0.468 0.000 1.170 117 W CA -0.795 56.419 57.345 -0.219 0.000 1.712 117 W CB 0.539 29.909 29.460 -0.150 0.000 1.068 117 W HN 0.095 nan 8.180 nan 0.000 0.592 118 Y N -0.011 120.086 120.300 -0.337 0.000 2.562 118 Y HA 0.228 4.970 4.550 0.320 0.000 0.345 118 Y C 0.173 175.888 175.900 -0.307 0.000 1.045 118 Y CA -1.988 55.845 58.100 -0.445 0.000 1.028 118 Y CB 1.030 38.827 38.460 -1.106 0.000 1.297 118 Y HN -0.250 nan 8.280 nan 0.000 0.463 119 E N 2.646 122.830 120.200 -0.026 0.000 1.999 119 E HA -0.016 4.527 4.350 0.322 0.000 0.296 119 E C 0.326 176.912 176.600 -0.023 0.000 1.187 119 E CA -0.080 56.298 56.400 -0.037 0.000 1.229 119 E CB -0.273 29.400 29.700 -0.044 0.000 1.131 119 E HN 0.747 nan 8.360 nan 0.000 0.478 120 Y N 0.864 121.078 120.300 -0.143 0.000 2.173 120 Y HA -0.308 4.435 4.550 0.321 0.000 0.282 120 Y C 1.478 177.468 175.900 0.150 0.000 1.192 120 Y CA 1.388 59.490 58.100 0.003 0.000 1.176 120 Y CB -0.184 38.070 38.460 -0.342 0.000 0.969 120 Y HN 0.253 nan 8.280 nan 0.000 0.519 121 E N 0.197 120.021 120.200 -0.628 0.000 2.076 121 E HA -0.098 4.445 4.350 0.322 0.000 0.190 121 E C 2.132 178.714 176.600 -0.029 0.000 0.979 121 E CA 1.523 57.748 56.400 -0.291 0.000 0.807 121 E CB -0.254 29.191 29.700 -0.425 0.000 0.761 121 E HN 0.578 nan 8.360 nan 0.000 0.454 122 T N 1.833 116.362 114.554 -0.041 0.000 2.746 122 T HA -0.111 4.432 4.350 0.322 0.000 0.267 122 T C 2.068 176.847 174.700 0.133 0.000 1.039 122 T CA 0.867 62.993 62.100 0.044 0.000 1.142 122 T CB -0.180 68.706 68.868 0.030 0.000 0.866 122 T HN 0.068 nan 8.240 nan 0.000 0.444 123 I N 0.781 121.465 120.570 0.189 0.000 2.179 123 I HA -0.114 4.250 4.170 0.322 0.000 0.242 123 I C 2.098 178.391 176.117 0.294 0.000 1.088 123 I CA 0.933 62.415 61.300 0.303 0.000 1.357 123 I CB -0.265 37.971 38.000 0.394 0.000 1.051 123 I HN 0.175 nan 8.210 nan 0.000 0.409 124 L N 0.064 121.450 121.223 0.273 0.000 2.376 124 L HA -0.153 4.380 4.340 0.322 0.000 0.219 124 L C 1.762 178.720 176.870 0.146 0.000 1.133 124 L CA 1.529 56.486 54.840 0.194 0.000 0.816 124 L CB -1.192 40.941 42.059 0.124 0.000 0.933 124 L HN 0.309 nan 8.230 nan 0.000 0.449 125 D N -0.179 120.306 120.400 0.141 0.000 2.224 125 D HA -0.102 4.731 4.640 0.322 0.000 0.205 125 D C 1.425 177.770 176.300 0.075 0.000 0.965 125 D CA 0.842 54.905 54.000 0.105 0.000 0.852 125 D CB 0.280 41.134 40.800 0.091 0.000 0.947 125 D HN 0.269 nan 8.370 nan 0.000 0.494 126 N N -0.645 118.113 118.700 0.097 0.000 2.171 126 N HA 0.287 5.220 4.740 0.322 0.000 0.212 126 N C -0.378 175.144 175.510 0.019 0.000 1.184 126 N CA 0.049 53.140 53.050 0.069 0.000 0.888 126 N CB 1.946 40.502 38.487 0.114 0.000 1.038 126 N HN 0.004 nan 8.380 nan 0.000 0.517 127 A N -0.625 122.203 122.820 0.014 0.000 2.581 127 A HA 0.561 5.075 4.320 0.322 0.000 0.290 127 A C -1.317 176.223 177.584 -0.073 0.000 1.119 127 A CA -0.626 51.361 52.037 -0.085 0.000 0.670 127 A CB 1.142 20.117 19.000 -0.041 0.000 1.280 127 A HN 0.108 nan 8.150 nan 0.000 0.425 128 H N -0.742 118.338 119.070 0.016 0.000 2.517 128 H HA 0.683 5.432 4.556 0.322 0.000 0.346 128 H C -1.231 174.118 175.328 0.035 0.000 1.222 128 H CA -0.464 55.590 56.048 0.010 0.000 1.314 128 H CB 1.415 31.152 29.762 -0.043 0.000 1.609 128 H HN 0.339 nan 8.280 nan 0.000 0.571 129 L N 1.881 123.191 121.223 0.146 0.000 2.349 129 L HA 0.350 4.884 4.340 0.322 0.000 0.278 129 L C -0.281 176.613 176.870 0.040 0.000 0.996 129 L CA -0.146 54.725 54.840 0.052 0.000 0.825 129 L CB 0.923 42.909 42.059 -0.122 0.000 1.243 129 L HN 0.413 nan 8.230 nan 0.000 0.412 130 I N 4.633 125.233 120.570 0.051 0.000 2.328 130 I HA 0.338 4.701 4.170 0.322 0.000 0.287 130 I C -0.503 175.628 176.117 0.024 0.000 1.012 130 I CA -0.717 60.622 61.300 0.065 0.000 1.195 130 I CB 1.540 39.575 38.000 0.059 0.000 1.350 130 I HN 0.150 nan 8.210 nan 0.000 0.464 131 V N 5.972 125.879 119.914 -0.012 0.000 2.364 131 V HA 0.181 4.494 4.120 0.322 0.000 0.272 131 V C 0.096 176.172 176.094 -0.030 0.000 1.036 131 V CA -0.594 61.687 62.300 -0.032 0.000 0.880 131 V CB 1.151 32.936 31.823 -0.064 0.000 0.991 131 V HN 0.781 nan 8.190 nan 0.000 0.460 132 C N 5.766 125.076 119.300 0.015 0.000 2.566 132 C HA 0.349 5.002 4.460 0.322 0.000 0.393 132 C C 1.071 176.095 174.990 0.056 0.000 1.309 132 C CA -0.701 58.343 59.018 0.043 0.000 1.801 132 C CB -0.609 27.184 27.740 0.089 0.000 2.493 132 C HN 0.903 nan 8.230 nan 0.000 0.575 133 R N 2.453 122.969 120.500 0.026 0.000 2.583 133 R HA 0.093 4.626 4.340 0.322 0.000 0.274 133 R C 0.329 176.636 176.300 0.010 0.000 0.998 133 R CA 0.682 56.784 56.100 0.003 0.000 1.081 133 R CB 0.251 30.539 30.300 -0.019 0.000 0.940 133 R HN 0.780 nan 8.270 nan 0.000 0.413 134 R N 5.973 126.404 120.500 -0.114 0.000 2.337 134 R HA 0.246 4.779 4.340 0.322 0.000 0.319 134 R C -2.023 174.073 176.300 -0.339 0.000 0.954 134 R CA -1.890 53.966 56.100 -0.406 0.000 0.840 134 R CB 1.212 31.185 30.300 -0.544 0.000 1.164 134 R HN 0.534 nan 8.270 nan 0.000 0.472 135 P HA -0.284 nan 4.420 nan 0.000 0.236 135 P C 0.505 177.734 177.300 -0.119 0.000 0.763 135 P CA 2.507 65.462 63.100 -0.242 0.000 1.069 135 P CB 0.046 31.539 31.700 -0.346 0.000 0.743 136 G N -3.818 104.931 108.800 -0.084 0.000 3.707 136 G HA2 0.173 4.326 3.960 0.322 0.000 0.286 136 G HA3 0.173 4.326 3.960 0.322 0.000 0.286 136 G C -0.622 174.310 174.900 0.055 0.000 1.112 136 G CA -0.043 45.046 45.100 -0.017 0.000 0.861 136 G HN 0.150 nan 8.290 nan 0.000 0.534 137 Y N 2.196 122.415 120.300 -0.134 0.000 2.299 137 Y HA 0.339 5.084 4.550 0.325 0.000 0.326 137 Y C -1.398 174.467 175.900 -0.058 0.000 1.164 137 Y CA -2.405 55.639 58.100 -0.093 0.000 1.234 137 Y CB 1.510 39.910 38.460 -0.099 0.000 1.219 137 Y HN 0.104 nan 8.280 nan 0.000 0.497 138 P HA 0.134 nan 4.420 nan 0.000 0.277 138 P C -0.853 176.464 177.300 0.028 0.000 1.276 138 P CA -0.255 62.827 63.100 -0.030 0.000 0.788 138 P CB 1.328 32.980 31.700 -0.080 0.000 1.114 139 L N -0.286 120.953 121.223 0.026 0.000 3.168 139 L HA 0.364 4.897 4.340 0.322 0.000 0.277 139 L C -0.027 176.873 176.870 0.050 0.000 1.308 139 L CA 0.340 55.206 54.840 0.043 0.000 0.976 139 L CB -0.262 41.815 42.059 0.031 0.000 1.383 139 L HN 0.217 nan 8.230 nan 0.000 0.572 140 E N 0.417 120.646 120.200 0.048 0.000 2.210 140 E HA 0.554 5.098 4.350 0.322 0.000 0.266 140 E C -0.358 176.292 176.600 0.082 0.000 0.883 140 E CA -0.580 55.856 56.400 0.061 0.000 0.761 140 E CB 1.533 31.254 29.700 0.035 0.000 1.156 140 E HN -0.048 nan 8.360 nan 0.000 0.412 141 M N 1.818 121.491 119.600 0.122 0.000 2.252 141 M HA 0.111 4.785 4.480 0.322 0.000 0.333 141 M C 1.232 177.599 176.300 0.113 0.000 1.111 141 M CA 0.136 55.524 55.300 0.146 0.000 1.140 141 M CB 0.457 33.184 32.600 0.212 0.000 1.538 141 M HN 0.814 nan 8.290 nan 0.000 0.448 142 A N 3.154 126.040 122.820 0.110 0.000 1.933 142 A HA -0.124 4.389 4.320 0.322 0.000 0.218 142 A C 0.950 178.588 177.584 0.090 0.000 1.175 142 A CA 1.347 53.436 52.037 0.087 0.000 0.628 142 A CB -0.148 18.909 19.000 0.096 0.000 0.814 142 A HN 0.813 nan 8.150 nan 0.000 0.444 143 Q N -0.740 119.143 119.800 0.138 0.000 2.431 143 Q HA 0.235 4.769 4.340 0.322 0.000 0.249 143 Q C -2.025 174.060 176.000 0.141 0.000 1.025 143 Q CA -2.120 53.774 55.803 0.152 0.000 0.835 143 Q CB 1.355 30.258 28.738 0.276 0.000 1.207 143 Q HN 0.205 nan 8.270 nan 0.000 0.490 144 P HA -0.307 nan 4.420 nan 0.000 0.217 144 P C 1.079 178.373 177.300 -0.009 0.000 1.148 144 P CA 1.467 64.591 63.100 0.039 0.000 0.834 144 P CB 0.170 31.879 31.700 0.016 0.000 0.783 145 Q N -1.660 118.068 119.800 -0.121 0.000 2.368 145 Q HA -0.195 4.338 4.340 0.322 0.000 0.210 145 Q C 0.923 176.711 176.000 -0.353 0.000 0.982 145 Q CA 1.513 57.154 55.803 -0.271 0.000 0.884 145 Q CB -1.009 27.468 28.738 -0.436 0.000 0.933 145 Q HN 0.340 nan 8.270 nan 0.000 0.460 146 Y N -0.387 119.926 120.300 0.022 0.000 2.458 146 Y HA 0.126 4.871 4.550 0.324 0.000 0.256 146 Y C 2.074 178.099 175.900 0.209 0.000 1.159 146 Y CA -0.115 58.025 58.100 0.065 0.000 1.261 146 Y CB 0.407 38.802 38.460 -0.109 0.000 1.119 146 Y HN 0.128 nan 8.280 nan 0.000 0.524 147 Q N 0.693 120.633 119.800 0.234 0.000 2.096 147 Q HA -0.214 4.320 4.340 0.322 0.000 0.204 147 Q C 2.077 178.204 176.000 0.212 0.000 0.982 147 Q CA 1.789 57.715 55.803 0.206 0.000 0.850 147 Q CB -0.103 28.707 28.738 0.119 0.000 0.901 147 Q HN 0.265 nan 8.270 nan 0.000 0.422 148 Q N -0.991 118.923 119.800 0.189 0.000 2.096 148 Q HA -0.179 4.354 4.340 0.322 0.000 0.204 148 Q C 1.757 177.916 176.000 0.264 0.000 0.982 148 Q CA 1.695 57.604 55.803 0.177 0.000 0.850 148 Q CB -0.800 28.025 28.738 0.145 0.000 0.901 148 Q HN 0.626 nan 8.270 nan 0.000 0.422 149 W N 1.004 122.418 121.300 0.190 0.000 2.338 149 W HA -0.204 4.648 4.660 0.321 0.000 0.304 149 W C 1.891 178.591 176.519 0.303 0.000 1.212 149 W CA 1.361 58.883 57.345 0.294 0.000 1.264 149 W CB -0.477 29.195 29.460 0.353 0.000 1.142 149 W HN 0.149 nan 8.180 nan 0.000 0.512 150 L N 0.854 122.263 121.223 0.310 0.000 2.017 150 L HA -0.213 4.320 4.340 0.322 0.000 0.208 150 L C 2.417 179.241 176.870 -0.077 0.000 1.073 150 L CA 2.013 56.842 54.840 -0.020 0.000 0.745 150 L CB -0.788 41.386 42.059 0.192 0.000 0.894 150 L HN 0.021 nan 8.230 nan 0.000 0.432 151 E N 0.176 120.389 120.200 0.020 0.000 2.058 151 E HA -0.253 4.290 4.350 0.322 0.000 0.194 151 E C 1.731 178.297 176.600 -0.057 0.000 0.997 151 E CA 1.470 57.866 56.400 -0.008 0.000 0.801 151 E CB -0.506 29.212 29.700 0.030 0.000 0.746 151 E HN 0.566 nan 8.360 nan 0.000 0.450 152 D N -0.078 120.287 120.400 -0.058 0.000 2.263 152 D HA -0.122 4.712 4.640 0.322 0.000 0.208 152 D C 1.579 177.675 176.300 -0.340 0.000 0.971 152 D CA 0.950 54.855 54.000 -0.158 0.000 0.867 152 D CB -0.129 40.591 40.800 -0.134 0.000 0.929 152 D HN 0.413 nan 8.370 nan 0.000 0.492 153 H N -0.922 117.977 119.070 -0.285 0.000 2.740 153 H HA 0.201 4.951 4.556 0.323 0.000 0.265 153 H C 0.907 176.099 175.328 -0.228 0.000 0.978 153 H CA -0.295 55.578 56.048 -0.292 0.000 1.198 153 H CB 1.316 30.773 29.762 -0.508 0.000 1.467 153 H HN 0.086 nan 8.280 nan 0.000 0.511 154 L N 1.898 123.042 121.223 -0.131 0.000 2.485 154 L HA 0.043 4.577 4.340 0.322 0.000 0.275 154 L C 0.420 177.182 176.870 -0.180 0.000 1.207 154 L CA 0.782 55.523 54.840 -0.164 0.000 0.855 154 L CB 0.933 42.877 42.059 -0.193 0.000 1.114 154 L HN 0.067 nan 8.230 nan 0.000 0.485 155 T N 1.796 116.240 114.554 -0.183 0.000 2.933 155 T HA 0.331 4.874 4.350 0.322 0.000 0.305 155 T C 0.325 174.954 174.700 -0.119 0.000 1.092 155 T CA -0.593 61.419 62.100 -0.146 0.000 1.008 155 T CB 0.808 69.649 68.868 -0.045 0.000 1.102 155 T HN 0.618 nan 8.240 nan 0.000 0.469 156 H N 2.782 121.924 119.070 0.120 0.000 2.551 156 H HA 0.251 5.001 4.556 0.322 0.000 0.271 156 H C 0.346 175.806 175.328 0.220 0.000 0.984 156 H CA -0.084 56.063 56.048 0.166 0.000 1.164 156 H CB 0.464 30.269 29.762 0.072 0.000 1.437 156 H HN 0.335 nan 8.280 nan 0.000 0.550 157 N N 1.830 120.642 118.700 0.186 0.000 2.501 157 N HA 0.114 5.048 4.740 0.322 0.000 0.245 157 N C -2.062 173.347 175.510 -0.168 0.000 0.974 157 N CA -2.300 50.776 53.050 0.043 0.000 0.941 157 N CB 1.730 40.230 38.487 0.020 0.000 1.122 157 N HN -0.089 nan 8.380 nan 0.000 0.507 158 P HA -0.050 nan 4.420 nan 0.000 0.225 158 P C 0.315 177.475 177.300 -0.233 0.000 1.148 158 P CA 1.028 63.735 63.100 -0.655 0.000 0.779 158 P CB 0.466 31.805 31.700 -0.602 0.000 0.780 159 E N -0.456 119.683 120.200 -0.102 0.000 2.204 159 E HA -0.155 4.389 4.350 0.322 0.000 0.194 159 E C 1.466 178.053 176.600 -0.022 0.000 0.989 159 E CA 0.879 57.279 56.400 -0.000 0.000 0.824 159 E CB -0.596 29.084 29.700 -0.034 0.000 0.756 159 E HN 0.250 nan 8.360 nan 0.000 0.477 160 D N 0.489 120.826 120.400 -0.105 0.000 2.182 160 D HA -0.144 4.689 4.640 0.322 0.000 0.201 160 D C 1.781 177.949 176.300 -0.222 0.000 0.986 160 D CA 0.802 54.731 54.000 -0.117 0.000 0.847 160 D CB -0.075 40.651 40.800 -0.124 0.000 0.942 160 D HN 0.205 nan 8.370 nan 0.000 0.467 161 L N 0.044 121.028 121.223 -0.397 0.000 2.093 161 L HA -0.132 4.401 4.340 0.322 0.000 0.208 161 L C 2.272 178.967 176.870 -0.291 0.000 1.085 161 L CA 1.012 55.459 54.840 -0.655 0.000 0.755 161 L CB -0.410 41.239 42.059 -0.682 0.000 0.904 161 L HN 0.211 nan 8.230 nan 0.000 0.435 162 H N -0.380 118.618 119.070 -0.119 0.000 2.512 162 H HA 0.092 4.841 4.556 0.322 0.000 0.279 162 H C 1.815 177.139 175.328 -0.006 0.000 0.999 162 H CA 0.869 56.889 56.048 -0.045 0.000 1.283 162 H CB 0.446 30.168 29.762 -0.066 0.000 1.421 162 H HN 0.347 nan 8.280 nan 0.000 0.554 163 L N 0.588 121.874 121.223 0.106 0.000 2.667 163 L HA 0.181 4.714 4.340 0.322 0.000 0.232 163 L C -0.036 176.881 176.870 0.077 0.000 1.138 163 L CA 0.224 55.109 54.840 0.074 0.000 0.921 163 L CB 0.363 42.448 42.059 0.044 0.000 1.180 163 L HN 0.068 nan 8.230 nan 0.000 0.487 164 Q N -0.886 118.989 119.800 0.125 0.000 2.389 164 Q HA 0.286 4.820 4.340 0.322 0.000 0.277 164 Q C -2.036 174.055 176.000 0.152 0.000 1.082 164 Q CA -1.728 54.158 55.803 0.138 0.000 0.810 164 Q CB 2.702 31.546 28.738 0.178 0.000 1.374 164 Q HN -0.249 nan 8.270 nan 0.000 0.422 165 P HA -0.052 nan 4.420 nan 0.000 0.217 165 P C -0.504 176.598 177.300 -0.330 0.000 1.151 165 P CA 1.068 64.128 63.100 -0.067 0.000 0.828 165 P CB 0.457 32.135 31.700 -0.037 0.000 0.788 166 A N -3.380 119.158 122.820 -0.469 0.000 2.483 166 A HA 0.596 5.110 4.320 0.322 0.000 0.306 166 A C 0.542 177.923 177.584 -0.338 0.000 1.137 166 A CA -0.006 51.570 52.037 -0.768 0.000 0.626 166 A CB 0.162 18.995 19.000 -0.277 0.000 1.352 166 A HN 0.175 nan 8.150 nan 0.000 0.508 167 G N -1.128 107.631 108.800 -0.069 0.000 2.195 167 G HA2 -0.153 4.001 3.960 0.322 0.000 0.246 167 G HA3 -0.153 4.001 3.960 0.322 0.000 0.246 167 G C 0.116 175.208 174.900 0.320 0.000 0.984 167 G CA 0.779 45.992 45.100 0.189 0.000 0.633 167 G HN 0.715 nan 8.290 nan 0.000 0.525 168 K N -0.055 120.627 120.400 0.470 0.000 2.221 168 K HA 0.795 5.308 4.320 0.322 0.000 0.243 168 K C -0.244 176.421 176.600 0.109 0.000 0.968 168 K CA -0.783 55.635 56.287 0.219 0.000 0.846 168 K CB 2.029 34.550 32.500 0.035 0.000 1.141 168 K HN 0.232 nan 8.250 nan 0.000 0.434 169 I N 1.988 122.556 120.570 -0.004 0.000 2.418 169 I HA 0.228 4.591 4.170 0.322 0.000 0.287 169 I C -1.225 174.886 176.117 -0.010 0.000 1.008 169 I CA -0.996 60.272 61.300 -0.054 0.000 1.104 169 I CB 1.325 39.223 38.000 -0.170 0.000 1.264 169 I HN 0.443 nan 8.210 nan 0.000 0.438 170 Y N 7.606 127.829 120.300 -0.129 0.000 2.331 170 Y HA 0.546 5.289 4.550 0.321 0.000 0.334 170 Y C -1.275 174.577 175.900 -0.080 0.000 0.960 170 Y CA -1.127 56.902 58.100 -0.120 0.000 1.130 170 Y CB 1.608 39.993 38.460 -0.125 0.000 1.164 170 Y HN 0.465 nan 8.280 nan 0.000 0.458 171 L N 6.690 127.555 121.223 -0.598 0.000 2.278 171 L HA 0.739 5.273 4.340 0.322 0.000 0.287 171 L C -0.516 175.874 176.870 -0.800 0.000 1.072 171 L CA -0.176 54.368 54.840 -0.494 0.000 0.819 171 L CB 0.139 42.032 42.059 -0.277 0.000 1.176 171 L HN 0.751 nan 8.230 nan 0.000 0.435 172 A N 4.485 127.028 122.820 -0.461 0.000 2.290 172 A HA 0.445 4.958 4.320 0.322 0.000 0.310 172 A C 0.201 177.720 177.584 -0.109 0.000 1.202 172 A CA -0.628 51.244 52.037 -0.275 0.000 0.837 172 A CB 0.116 19.122 19.000 0.009 0.000 1.139 172 A HN 0.796 nan 8.150 nan 0.000 0.509 173 E N 2.242 122.407 120.200 -0.057 0.000 2.443 173 E HA 0.098 4.641 4.350 0.322 0.000 0.310 173 E C -0.433 176.181 176.600 0.023 0.000 1.202 173 E CA 0.067 56.460 56.400 -0.012 0.000 1.301 173 E CB -0.552 29.153 29.700 0.009 0.000 1.104 173 E HN 0.288 nan 8.360 nan 0.000 0.487 174 T N 3.519 118.092 114.554 0.033 0.000 2.837 174 T HA 0.266 4.809 4.350 0.322 0.000 0.285 174 T C -2.037 172.714 174.700 0.085 0.000 0.984 174 T CA -1.694 60.450 62.100 0.073 0.000 1.049 174 T CB 1.182 70.107 68.868 0.094 0.000 0.947 174 T HN 0.361 nan 8.240 nan 0.000 0.472 175 P HA 0.148 nan 4.420 nan 0.000 0.269 175 P C -1.192 176.122 177.300 0.024 0.000 1.215 175 P CA -0.418 62.659 63.100 -0.038 0.000 0.780 175 P CB 0.807 32.436 31.700 -0.119 0.000 0.898 176 W N 2.886 124.001 121.300 -0.308 0.000 2.736 176 W HA 0.560 5.419 4.660 0.332 0.000 0.335 176 W C -1.602 174.700 176.519 -0.362 0.000 1.059 176 W CA -0.421 56.833 57.345 -0.153 0.000 1.226 176 W CB 1.227 30.633 29.460 -0.090 0.000 1.416 176 W HN 0.156 nan 8.180 nan 0.000 0.505 177 F N 3.719 123.333 119.950 -0.561 0.000 2.532 177 F HA 0.254 4.980 4.527 0.331 0.000 0.321 177 F C 0.743 175.992 175.800 -0.918 0.000 1.089 177 F CA -1.056 56.669 58.000 -0.457 0.000 0.926 177 F CB 1.539 40.370 39.000 -0.283 0.000 1.168 177 F HN 0.353 nan 8.300 nan 0.000 0.459 178 N N 3.832 122.345 118.700 -0.311 0.000 3.303 178 N HA 0.269 5.203 4.740 0.322 0.000 0.304 178 N C -1.132 174.230 175.510 -0.248 0.000 1.302 178 N CA 0.224 53.088 53.050 -0.310 0.000 1.213 178 N CB -0.140 38.382 38.487 0.058 0.000 1.481 178 N HN 0.481 nan 8.380 nan 0.000 0.546 179 I N 0.479 120.820 120.570 -0.382 0.000 2.447 179 I HA 0.157 4.521 4.170 0.322 0.000 0.287 179 I C -0.309 175.452 176.117 -0.594 0.000 1.023 179 I CA -0.526 60.512 61.300 -0.436 0.000 1.083 179 I CB 1.939 39.669 38.000 -0.449 0.000 1.245 179 I HN 0.039 nan 8.210 nan 0.000 0.434 180 S N 3.676 119.063 115.700 -0.522 0.000 2.542 180 S HA 0.669 5.333 4.470 0.322 0.000 0.293 180 S C 0.757 175.136 174.600 -0.368 0.000 1.089 180 S CA -0.090 57.898 58.200 -0.354 0.000 0.961 180 S CB 1.941 65.051 63.200 -0.151 0.000 1.062 180 S HN 0.705 nan 8.310 nan 0.000 0.483 181 A N 3.124 125.905 122.820 -0.065 0.000 1.969 181 A HA 0.032 4.545 4.320 0.322 0.000 0.218 181 A C 1.997 179.502 177.584 -0.131 0.000 1.169 181 A CA 2.256 54.292 52.037 -0.002 0.000 0.635 181 A CB -1.367 17.724 19.000 0.151 0.000 0.810 181 A HN 0.827 nan 8.150 nan 0.000 0.445 182 T N 0.244 114.740 114.554 -0.096 0.000 2.777 182 T HA -0.067 4.476 4.350 0.322 0.000 0.266 182 T C 1.785 176.416 174.700 -0.116 0.000 1.040 182 T CA 1.441 63.484 62.100 -0.095 0.000 1.141 182 T CB -0.364 68.471 68.868 -0.054 0.000 0.868 182 T HN 0.434 nan 8.240 nan 0.000 0.444 183 I N 0.654 121.149 120.570 -0.126 0.000 2.179 183 I HA -0.152 4.212 4.170 0.322 0.000 0.242 183 I C 2.229 178.259 176.117 -0.145 0.000 1.088 183 I CA 1.361 62.588 61.300 -0.122 0.000 1.357 183 I CB -0.367 37.553 38.000 -0.134 0.000 1.051 183 I HN 0.232 nan 8.210 nan 0.000 0.409 184 I N 0.201 120.650 120.570 -0.203 0.000 2.226 184 I HA -0.292 4.071 4.170 0.322 0.000 0.245 184 I C 2.756 178.744 176.117 -0.215 0.000 1.100 184 I CA 1.322 62.500 61.300 -0.203 0.000 1.374 184 I CB -0.436 37.422 38.000 -0.237 0.000 1.057 184 I HN 0.186 nan 8.210 nan 0.000 0.413 185 R N 0.896 121.222 120.500 -0.290 0.000 2.075 185 R HA -0.189 4.344 4.340 0.322 0.000 0.230 185 R C 2.253 178.488 176.300 -0.109 0.000 1.140 185 R CA 1.883 57.800 56.100 -0.305 0.000 0.928 185 R CB -0.415 29.694 30.300 -0.319 0.000 0.834 185 R HN 0.424 nan 8.270 nan 0.000 0.429 186 E N 0.150 120.300 120.200 -0.083 0.000 2.070 186 E HA -0.265 4.278 4.350 0.322 0.000 0.197 186 E C 2.141 178.723 176.600 -0.031 0.000 1.004 186 E CA 1.260 57.636 56.400 -0.039 0.000 0.805 186 E CB -0.215 29.463 29.700 -0.037 0.000 0.744 186 E HN 0.231 nan 8.360 nan 0.000 0.451 187 R N 0.728 121.200 120.500 -0.047 0.000 2.091 187 R HA -0.139 4.395 4.340 0.322 0.000 0.238 187 R C 2.387 178.677 176.300 -0.017 0.000 1.136 187 R CA 1.162 57.241 56.100 -0.034 0.000 0.959 187 R CB -0.247 30.023 30.300 -0.049 0.000 0.856 187 R HN 0.198 nan 8.270 nan 0.000 0.437 188 L N 0.476 121.689 121.223 -0.016 0.000 2.191 188 L HA -0.193 4.340 4.340 0.322 0.000 0.212 188 L C 2.510 179.402 176.870 0.037 0.000 1.103 188 L CA 0.954 55.807 54.840 0.023 0.000 0.769 188 L CB -0.260 41.839 42.059 0.066 0.000 0.908 188 L HN 0.296 nan 8.230 nan 0.000 0.438 189 Q N -0.391 119.428 119.800 0.032 0.000 2.172 189 Q HA -0.064 4.469 4.340 0.322 0.000 0.200 189 Q C 1.292 177.302 176.000 0.016 0.000 0.964 189 Q CA 0.865 56.687 55.803 0.031 0.000 0.855 189 Q CB -0.152 28.604 28.738 0.031 0.000 0.918 189 Q HN 0.494 nan 8.270 nan 0.000 0.444 190 N N 0.298 119.002 118.700 0.008 0.000 2.416 190 N HA 0.021 4.954 4.740 0.322 0.000 0.215 190 N C 0.583 176.096 175.510 0.004 0.000 1.208 190 N CA 0.654 53.706 53.050 0.004 0.000 0.834 190 N CB 0.349 38.836 38.487 -0.000 0.000 1.072 190 N HN 0.337 nan 8.380 nan 0.000 0.472 191 G N 1.111 109.915 108.800 0.008 0.000 2.225 191 G HA2 -0.325 3.829 3.960 0.322 0.000 0.272 191 G HA3 -0.325 3.829 3.960 0.322 0.000 0.272 191 G C 0.012 174.914 174.900 0.005 0.000 0.996 191 G CA 0.516 45.620 45.100 0.007 0.000 0.710 191 G HN 0.492 nan 8.290 nan 0.000 0.522 192 E N 0.556 120.757 120.200 0.002 0.000 2.373 192 E HA 0.413 4.956 4.350 0.322 0.000 0.267 192 E C 0.747 177.346 176.600 -0.001 0.000 1.032 192 E CA 0.157 56.556 56.400 -0.001 0.000 0.889 192 E CB 1.003 30.700 29.700 -0.006 0.000 0.984 192 E HN 0.224 nan 8.360 nan 0.000 0.425 193 S N 1.350 117.051 115.700 0.001 0.000 2.573 193 S HA -0.007 4.656 4.470 0.322 0.000 0.277 193 S C 0.256 174.854 174.600 -0.003 0.000 1.346 193 S CA -0.501 57.701 58.200 0.003 0.000 1.034 193 S CB 0.381 63.585 63.200 0.007 0.000 0.879 193 S HN 0.684 nan 8.310 nan 0.000 0.528 194 C N 3.094 122.393 119.300 -0.002 0.000 3.657 194 C HA 0.370 5.023 4.460 0.322 0.000 0.291 194 C C 1.648 176.638 174.990 0.000 0.000 1.572 194 C CA -0.513 58.496 59.018 -0.015 0.000 1.818 194 C CB -1.301 26.422 27.740 -0.028 0.000 2.903 194 C HN 1.042 nan 8.230 nan 0.000 0.632 195 E N 2.295 122.504 120.200 0.016 0.000 2.504 195 E HA -0.273 4.270 4.350 0.322 0.000 0.252 195 E C 0.799 177.438 176.600 0.065 0.000 1.018 195 E CA 2.033 58.454 56.400 0.035 0.000 1.151 195 E CB -0.147 29.574 29.700 0.035 0.000 1.081 195 E HN 0.579 nan 8.360 nan 0.000 0.509 196 D N -0.682 119.770 120.400 0.086 0.000 2.460 196 D HA 0.088 4.921 4.640 0.322 0.000 0.229 196 D C 0.983 177.427 176.300 0.240 0.000 1.170 196 D CA 0.018 54.120 54.000 0.172 0.000 0.827 196 D CB 0.161 41.026 40.800 0.108 0.000 0.973 196 D HN 0.194 nan 8.370 nan 0.000 0.496 197 L N -0.040 121.249 121.223 0.109 0.000 2.513 197 L HA 0.229 4.762 4.340 0.322 0.000 0.222 197 L C 0.872 177.652 176.870 -0.150 0.000 1.096 197 L CA 0.474 55.338 54.840 0.040 0.000 0.857 197 L CB 0.168 42.182 42.059 -0.074 0.000 1.026 197 L HN 0.051 nan 8.230 nan 0.000 0.469 198 L N -5.465 115.525 121.223 -0.388 0.000 2.671 198 L HA 0.641 5.174 4.340 0.322 0.000 0.259 198 L C -2.954 173.511 176.870 -0.674 0.000 1.021 198 L CA -2.056 52.267 54.840 -0.863 0.000 0.871 198 L CB 1.211 43.063 42.059 -0.345 0.000 1.472 198 L HN -0.349 nan 8.230 nan 0.000 0.410 199 P HA 0.089 nan 4.420 nan 0.000 0.264 199 P C 0.018 177.290 177.300 -0.046 0.000 1.183 199 P CA 0.198 63.206 63.100 -0.154 0.000 0.763 199 P CB 0.614 32.250 31.700 -0.106 0.000 0.807 200 E N 4.219 124.437 120.200 0.029 0.000 2.085 200 E HA -0.196 4.347 4.350 0.322 0.000 0.194 200 E C -0.802 175.821 176.600 0.038 0.000 0.994 200 E CA 1.670 58.092 56.400 0.036 0.000 0.801 200 E CB -1.359 28.370 29.700 0.049 0.000 0.743 200 E HN 0.548 nan 8.360 nan 0.000 0.453 201 P HA -0.109 nan 4.420 nan 0.000 0.219 201 P C 1.356 178.701 177.300 0.075 0.000 1.150 201 P CA 0.852 63.983 63.100 0.051 0.000 0.814 201 P CB 0.152 31.870 31.700 0.031 0.000 0.787 202 V N -0.688 119.248 119.914 0.037 0.000 2.358 202 V HA -0.199 4.115 4.120 0.322 0.000 0.246 202 V C 2.355 178.527 176.094 0.130 0.000 1.047 202 V CA 1.506 63.846 62.300 0.067 0.000 1.035 202 V CB -1.130 30.689 31.823 -0.007 0.000 0.658 202 V HN 0.087 nan 8.190 nan 0.000 0.452 203 L N -0.287 120.981 121.223 0.075 0.000 2.093 203 L HA -0.165 4.369 4.340 0.322 0.000 0.208 203 L C 2.648 179.566 176.870 0.080 0.000 1.085 203 L CA 1.868 56.753 54.840 0.075 0.000 0.755 203 L CB -0.667 41.416 42.059 0.040 0.000 0.904 203 L HN 0.357 nan 8.230 nan 0.000 0.435 204 T N -1.563 113.041 114.554 0.083 0.000 2.746 204 T HA -0.259 4.284 4.350 0.322 0.000 0.267 204 T C 1.623 176.372 174.700 0.082 0.000 1.039 204 T CA 1.437 63.579 62.100 0.070 0.000 1.142 204 T CB -0.338 68.573 68.868 0.072 0.000 0.866 204 T HN 0.345 nan 8.240 nan 0.000 0.444 205 Y N 1.308 121.613 120.300 0.009 0.000 2.200 205 Y HA -0.007 4.612 4.550 0.116 0.000 0.290 205 Y C 1.993 177.873 175.900 -0.033 0.000 1.137 205 Y CA 0.771 58.864 58.100 -0.011 0.000 1.163 205 Y CB -0.406 38.072 38.460 0.030 0.000 0.988 205 Y HN 0.147 nan 8.280 nan 0.000 0.518 206 I N 0.432 121.041 120.570 0.066 0.000 2.208 206 I HA -0.375 3.988 4.170 0.322 0.000 0.245 206 I C 1.860 177.904 176.117 -0.121 0.000 1.097 206 I CA 1.473 62.754 61.300 -0.032 0.000 1.363 206 I CB -0.444 37.633 38.000 0.129 0.000 1.051 206 I HN 0.316 nan 8.210 nan 0.000 0.413 207 N N 0.583 119.245 118.700 -0.063 0.000 2.120 207 N HA -0.198 4.736 4.740 0.322 0.000 0.188 207 N C 1.816 177.253 175.510 -0.122 0.000 1.024 207 N CA 1.222 54.230 53.050 -0.070 0.000 0.852 207 N CB -0.364 38.106 38.487 -0.028 0.000 1.003 207 N HN 0.482 nan 8.380 nan 0.000 0.424 208 Q N 0.355 120.057 119.800 -0.164 0.000 2.084 208 Q HA -0.065 4.468 4.340 0.322 0.000 0.202 208 Q C 1.667 177.513 176.000 -0.256 0.000 0.978 208 Q CA 1.004 56.692 55.803 -0.192 0.000 0.844 208 Q CB 0.004 28.618 28.738 -0.207 0.000 0.898 208 Q HN 0.385 nan 8.270 nan 0.000 0.426 209 Q N -1.057 118.511 119.800 -0.386 0.000 2.389 209 Q HA 0.021 4.554 4.340 0.322 0.000 0.204 209 Q C 1.045 176.892 176.000 -0.255 0.000 0.944 209 Q CA 0.984 56.556 55.803 -0.384 0.000 0.908 209 Q CB 0.678 29.071 28.738 -0.576 0.000 1.002 209 Q HN 0.579 nan 8.270 nan 0.000 0.493 210 G N 1.283 109.958 108.800 -0.209 0.000 2.147 210 G HA2 -0.261 3.892 3.960 0.322 0.000 0.244 210 G HA3 -0.261 3.892 3.960 0.322 0.000 0.244 210 G C -0.007 174.787 174.900 -0.177 0.000 1.005 210 G CA 0.031 45.041 45.100 -0.150 0.000 0.713 210 G HN 0.246 nan 8.290 nan 0.000 0.515 211 L N -0.491 120.574 121.223 -0.262 0.000 2.417 211 L HA 0.567 5.101 4.340 0.322 0.000 0.268 211 L C 1.454 178.149 176.870 -0.291 0.000 1.158 211 L CA -0.552 54.019 54.840 -0.448 0.000 0.819 211 L CB 0.220 41.813 42.059 -0.778 0.000 1.112 211 L HN 0.462 nan 8.230 nan 0.000 0.458 212 Y N 0.000 120.288 120.300 -0.021 0.000 2.660 212 Y HA 0.000 4.673 4.550 0.205 0.000 0.201 212 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 212 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758