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 1i4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 S N 1.180 116.906 115.700 0.044 0.000 2.617 2 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 2 S C 0.245 174.886 174.600 0.069 0.000 1.292 2 S CA -0.448 57.795 58.200 0.072 0.000 1.010 2 S CB 1.097 64.352 63.200 0.091 0.000 0.944 2 S HN 0.454 nan 8.310 nan 0.000 0.536 3 Q N 1.724 121.580 119.800 0.094 0.000 2.304 3 Q HA 0.313 4.653 4.340 -0.000 0.000 0.260 3 Q C -2.322 173.777 176.000 0.165 0.000 0.965 3 Q CA -1.968 53.890 55.803 0.092 0.000 0.898 3 Q CB 0.550 29.305 28.738 0.028 0.000 1.196 3 Q HN 0.501 nan 8.270 nan 0.000 0.402 4 P HA 0.096 nan 4.420 nan 0.000 0.279 4 P C -0.873 176.550 177.300 0.205 0.000 1.239 4 P CA -0.314 62.863 63.100 0.128 0.000 0.789 4 P CB 0.762 32.505 31.700 0.071 0.000 0.933 5 D N 2.990 123.396 120.400 0.011 0.000 2.383 5 D HA 0.044 4.684 4.640 -0.000 0.000 0.233 5 D C -1.954 174.091 176.300 -0.426 0.000 1.233 5 D CA -0.378 53.437 54.000 -0.307 0.000 0.881 5 D CB -0.995 39.596 40.800 -0.348 0.000 1.212 5 D HN 0.274 nan 8.370 nan 0.000 0.467 6 P HA 0.059 nan 4.420 nan 0.000 0.265 6 P C -0.379 176.669 177.300 -0.419 0.000 1.193 6 P CA -0.036 62.537 63.100 -0.879 0.000 0.765 6 P CB 0.301 31.089 31.700 -1.520 0.000 0.823 7 T N 1.097 115.529 114.554 -0.204 0.000 2.904 7 T HA 0.248 4.598 4.350 -0.000 0.000 0.290 7 T C -1.420 173.208 174.700 -0.119 0.000 1.018 7 T CA -1.734 60.294 62.100 -0.121 0.000 1.075 7 T CB 0.499 69.341 68.868 -0.043 0.000 0.986 7 T HN 0.232 nan 8.240 nan 0.000 0.523 8 P HA -0.196 nan 4.420 nan 0.000 0.215 8 P C 1.079 178.367 177.300 -0.020 0.000 1.157 8 P CA 1.660 64.728 63.100 -0.054 0.000 0.874 8 P CB -0.021 31.659 31.700 -0.033 0.000 0.790 9 D N 0.511 120.909 120.400 -0.004 0.000 2.310 9 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 9 D C 1.721 178.048 176.300 0.045 0.000 0.965 9 D CA 1.022 55.036 54.000 0.024 0.000 0.879 9 D CB -0.852 39.963 40.800 0.025 0.000 0.921 9 D HN 0.478 nan 8.370 nan 0.000 0.510 10 E N 0.511 120.731 120.200 0.033 0.000 2.318 10 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 10 E C 0.797 177.446 176.600 0.082 0.000 0.998 10 E CA -0.260 56.182 56.400 0.071 0.000 0.859 10 E CB -0.195 29.553 29.700 0.080 0.000 0.812 10 E HN 0.205 nan 8.360 nan 0.000 0.492 11 L N 3.051 124.291 121.223 0.029 0.000 2.499 11 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 11 L C 0.301 177.265 176.870 0.157 0.000 1.195 11 L CA -0.082 54.779 54.840 0.035 0.000 0.882 11 L CB 0.094 42.156 42.059 0.005 0.000 1.133 11 L HN 0.241 nan 8.230 nan 0.000 0.483 12 H N 3.348 122.504 119.070 0.143 0.000 2.928 12 H HA 0.081 4.637 4.556 -0.000 0.000 0.338 12 H C -0.369 175.027 175.328 0.114 0.000 1.047 12 H CA -0.154 55.969 56.048 0.127 0.000 1.435 12 H CB 0.558 30.398 29.762 0.131 0.000 1.428 12 H HN 0.436 nan 8.280 nan 0.000 0.590 13 K N 1.756 122.293 120.400 0.227 0.000 2.235 13 K HA 0.085 4.405 4.320 -0.000 0.000 0.266 13 K C 0.887 177.587 176.600 0.166 0.000 0.980 13 K CA -0.344 56.044 56.287 0.169 0.000 0.849 13 K CB 1.713 34.293 32.500 0.133 0.000 1.098 13 K HN 0.663 nan 8.250 nan 0.000 0.445 14 S N 0.629 116.427 115.700 0.162 0.000 2.419 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 14 S C 1.847 176.557 174.600 0.183 0.000 1.016 14 S CA 1.527 59.837 58.200 0.184 0.000 0.974 14 S CB -0.310 62.992 63.200 0.169 0.000 0.786 14 S HN 0.647 nan 8.310 nan 0.000 0.492 15 S N 1.785 117.564 115.700 0.132 0.000 2.474 15 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 15 S C 1.346 176.002 174.600 0.093 0.000 0.997 15 S CA 0.664 58.922 58.200 0.096 0.000 0.949 15 S CB -0.510 62.733 63.200 0.073 0.000 0.766 15 S HN 0.745 nan 8.310 nan 0.000 0.517 16 E N -0.040 120.233 120.200 0.123 0.000 2.463 16 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 16 E C -0.641 176.051 176.600 0.153 0.000 1.041 16 E CA -0.339 56.126 56.400 0.108 0.000 0.879 16 E CB 0.159 29.919 29.700 0.101 0.000 0.997 16 E HN 0.600 nan 8.360 nan 0.000 0.478 17 F N 0.963 120.916 119.950 0.005 0.000 2.385 17 F HA 0.222 4.749 4.527 -0.000 0.000 0.360 17 F C 0.757 176.548 175.800 -0.015 0.000 1.122 17 F CA -0.310 57.684 58.000 -0.011 0.000 1.090 17 F CB 1.490 40.475 39.000 -0.025 0.000 1.150 17 F HN -0.311 nan 8.300 nan 0.000 0.472 18 T N 4.297 118.501 114.554 -0.582 0.000 3.060 18 T HA 0.221 4.571 4.350 -0.000 0.000 0.249 18 T C 1.099 175.347 174.700 -0.754 0.000 1.079 18 T CA 0.484 62.269 62.100 -0.527 0.000 1.013 18 T CB -0.177 68.544 68.868 -0.245 0.000 0.975 18 T HN 0.725 nan 8.240 nan 0.000 0.518 19 G N 1.122 109.050 108.800 -1.454 0.000 2.489 19 G HA2 0.336 4.296 3.960 -0.000 0.000 0.271 19 G HA3 0.336 4.296 3.960 -0.000 0.000 0.271 19 G C -0.412 174.101 174.900 -0.644 0.000 1.427 19 G CA -0.392 44.182 45.100 -0.876 0.000 1.057 19 G HN 0.226 nan 8.290 nan 0.000 0.532 20 T N 1.177 115.602 114.554 -0.215 0.000 2.747 20 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 20 T C 1.253 175.914 174.700 -0.065 0.000 0.952 20 T CA -0.285 61.667 62.100 -0.247 0.000 0.983 20 T CB 1.220 69.885 68.868 -0.338 0.000 0.930 20 T HN 0.360 nan 8.240 nan 0.000 0.494 21 M N 3.433 123.014 119.600 -0.031 0.000 2.446 21 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 21 M C 2.110 178.311 176.300 -0.165 0.000 1.066 21 M CA 1.103 56.389 55.300 -0.022 0.000 1.087 21 M CB -0.720 31.916 32.600 0.060 0.000 1.406 21 M HN 0.711 nan 8.290 nan 0.000 0.459 22 G N -0.401 108.246 108.800 -0.256 0.000 2.470 22 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 22 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 22 G C 1.262 176.142 174.900 -0.032 0.000 1.121 22 G CA 0.810 45.837 45.100 -0.120 0.000 0.766 22 G HN 0.491 nan 8.290 nan 0.000 0.553 23 N N -0.308 118.349 118.700 -0.072 0.000 2.459 23 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 23 N C 1.779 177.309 175.510 0.032 0.000 1.046 23 N CA 0.664 53.752 53.050 0.064 0.000 0.904 23 N CB -0.049 38.558 38.487 0.199 0.000 0.964 23 N HN 0.370 nan 8.380 nan 0.000 0.444 24 M N 0.361 119.744 119.600 -0.362 0.000 2.447 24 M HA 0.133 4.613 4.480 -0.000 0.000 0.266 24 M C 1.728 177.828 176.300 -0.334 0.000 1.120 24 M CA 1.325 56.257 55.300 -0.613 0.000 1.166 24 M CB 0.015 31.882 32.600 -1.223 0.000 1.349 24 M HN -0.123 nan 8.290 nan 0.000 0.463 25 K N -0.923 119.343 120.400 -0.223 0.000 2.063 25 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 25 K C 2.116 178.816 176.600 0.166 0.000 1.048 25 K CA 1.913 58.248 56.287 0.079 0.000 0.928 25 K CB -0.617 31.991 32.500 0.179 0.000 0.713 25 K HN 0.465 nan 8.250 nan 0.000 0.442 26 Y N 1.685 121.985 120.300 0.000 0.000 2.151 26 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 26 Y C 1.627 177.383 175.900 -0.240 0.000 1.166 26 Y CA 1.774 59.835 58.100 -0.064 0.000 1.163 26 Y CB -0.304 38.122 38.460 -0.057 0.000 0.974 26 Y HN 0.048 nan 8.280 nan 0.000 0.511 27 L N -1.362 119.715 121.223 -0.242 0.000 2.362 27 L HA -0.198 4.141 4.340 -0.000 0.000 0.219 27 L C 1.025 177.655 176.870 -0.399 0.000 1.134 27 L CA 1.239 55.824 54.840 -0.426 0.000 0.807 27 L CB -0.419 41.515 42.059 -0.207 0.000 0.927 27 L HN 0.305 nan 8.230 nan 0.000 0.447 28 Y N -2.961 117.412 120.300 0.123 0.000 2.499 28 Y HA 0.166 4.716 4.550 -0.000 0.000 0.253 28 Y C 0.572 176.621 175.900 0.248 0.000 1.105 28 Y CA -0.982 57.271 58.100 0.254 0.000 1.240 28 Y CB 0.466 39.118 38.460 0.319 0.000 1.289 28 Y HN -0.087 nan 8.280 nan 0.000 0.534 29 D N 1.982 122.563 120.400 0.302 0.000 2.402 29 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 29 D C -0.214 176.233 176.300 0.246 0.000 1.226 29 D CA 0.355 54.510 54.000 0.258 0.000 0.918 29 D CB -0.224 40.705 40.800 0.214 0.000 1.043 29 D HN 0.217 nan 8.370 nan 0.000 0.506 30 D N 2.858 123.428 120.400 0.284 0.000 2.704 30 D HA -0.309 4.330 4.640 -0.000 0.000 0.232 30 D C -1.318 175.158 176.300 0.293 0.000 1.183 30 D CA 1.018 55.199 54.000 0.301 0.000 0.647 30 D CB -1.447 39.481 40.800 0.213 0.000 1.013 30 D HN 0.627 nan 8.370 nan 0.000 0.415 31 H N 0.934 120.131 119.070 0.213 0.000 2.924 31 H HA 0.576 5.132 4.556 -0.000 0.000 0.333 31 H C -1.118 174.297 175.328 0.144 0.000 0.979 31 H CA -0.514 55.555 56.048 0.036 0.000 1.326 31 H CB 0.581 30.256 29.762 -0.146 0.000 1.600 31 H HN 0.198 nan 8.280 nan 0.000 0.520 32 Y N 1.492 121.514 120.300 -0.463 0.000 2.661 32 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 32 Y C -2.361 173.275 175.900 -0.440 0.000 1.186 32 Y CA -1.355 56.452 58.100 -0.487 0.000 1.137 32 Y CB -0.076 38.077 38.460 -0.512 0.000 1.354 32 Y HN 0.333 nan 8.280 nan 0.000 0.469 33 V N 2.583 122.287 119.914 -0.349 0.000 2.481 33 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 33 V C -0.246 175.719 176.094 -0.216 0.000 1.042 33 V CA -0.063 62.078 62.300 -0.265 0.000 0.928 33 V CB 1.322 32.983 31.823 -0.270 0.000 0.986 33 V HN 0.822 nan 8.190 nan 0.000 0.462 34 S N 2.966 118.600 115.700 -0.110 0.000 2.548 34 S HA 0.901 5.371 4.470 -0.000 0.000 0.276 34 S C -0.841 173.769 174.600 0.017 0.000 1.129 34 S CA 0.197 58.398 58.200 0.001 0.000 0.931 34 S CB 1.623 64.920 63.200 0.160 0.000 1.068 34 S HN 1.372 nan 8.310 nan 0.000 0.480 35 A N 2.128 124.963 122.820 0.026 0.000 2.605 35 A HA 0.807 5.127 4.320 -0.000 0.000 0.294 35 A C -0.539 177.051 177.584 0.010 0.000 1.062 35 A CA -0.370 51.669 52.037 0.004 0.000 0.682 35 A CB 1.457 20.432 19.000 -0.041 0.000 1.278 35 A HN 1.149 nan 8.150 nan 0.000 0.410 36 T N -0.585 113.970 114.554 0.003 0.000 2.861 36 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 36 T C -0.353 174.313 174.700 -0.057 0.000 1.003 36 T CA -0.183 61.913 62.100 -0.005 0.000 0.977 36 T CB 0.643 69.517 68.868 0.010 0.000 0.996 36 T HN 1.055 nan 8.240 nan 0.000 0.448 37 K N 1.049 121.394 120.400 -0.091 0.000 3.244 37 K HA -0.110 4.210 4.320 -0.000 0.000 0.270 37 K C 0.208 176.796 176.600 -0.020 0.000 1.016 37 K CA 0.752 56.967 56.287 -0.121 0.000 0.754 37 K CB -2.375 29.969 32.500 -0.261 0.000 1.326 37 K HN 0.851 nan 8.250 nan 0.000 0.465 38 V N -2.768 117.159 119.914 0.023 0.000 2.994 38 V HA 0.778 4.898 4.120 -0.000 0.000 0.318 38 V C 0.032 176.267 176.094 0.235 0.000 1.085 38 V CA -1.138 61.227 62.300 0.108 0.000 0.998 38 V CB 2.269 34.156 31.823 0.105 0.000 1.063 38 V HN 0.316 nan 8.190 nan 0.000 0.447 39 M N 2.904 122.683 119.600 0.298 0.000 2.393 39 M HA 0.528 5.008 4.480 -0.000 0.000 0.299 39 M C 0.086 176.454 176.300 0.114 0.000 1.103 39 M CA -0.404 55.060 55.300 0.274 0.000 0.910 39 M CB 2.303 34.982 32.600 0.131 0.000 1.659 39 M HN 1.172 nan 8.290 nan 0.000 0.445 40 S N 2.685 118.240 115.700 -0.241 0.000 2.563 40 S HA 0.186 4.656 4.470 -0.000 0.000 0.284 40 S C 0.565 175.011 174.600 -0.256 0.000 1.331 40 S CA -0.119 57.657 58.200 -0.707 0.000 1.047 40 S CB 0.624 63.383 63.200 -0.735 0.000 0.859 40 S HN 0.836 nan 8.310 nan 0.000 0.514 41 V N -2.171 117.615 119.914 -0.213 0.000 3.612 41 V HA 0.463 4.583 4.120 -0.000 0.000 0.268 41 V C 0.100 176.159 176.094 -0.058 0.000 1.365 41 V CA 0.509 62.759 62.300 -0.083 0.000 1.044 41 V CB -0.428 31.375 31.823 -0.033 0.000 0.820 41 V HN 0.866 nan 8.190 nan 0.000 0.444 42 D N -0.700 119.655 120.400 -0.074 0.000 2.692 42 D HA 0.541 5.181 4.640 -0.000 0.000 0.303 42 D C -1.398 174.894 176.300 -0.013 0.000 1.278 42 D CA -0.473 53.517 54.000 -0.017 0.000 0.852 42 D CB 2.311 43.128 40.800 0.028 0.000 1.375 42 D HN 0.238 nan 8.370 nan 0.000 0.453 43 K N 0.411 120.835 120.400 0.041 0.000 2.512 43 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 43 K C -0.554 176.150 176.600 0.172 0.000 0.966 43 K CA -0.702 55.626 56.287 0.068 0.000 0.851 43 K CB 2.409 34.933 32.500 0.040 0.000 1.395 43 K HN 0.366 nan 8.250 nan 0.000 0.440 44 F N 0.925 120.857 119.950 -0.031 0.000 2.444 44 F HA 0.381 4.908 4.527 -0.000 0.000 0.263 44 F C -0.235 175.548 175.800 -0.027 0.000 0.912 44 F CA -0.405 57.578 58.000 -0.028 0.000 1.122 44 F CB 0.590 39.542 39.000 -0.080 0.000 1.246 44 F HN 0.195 nan 8.300 nan 0.000 0.752 45 L N 0.541 121.628 121.223 -0.226 0.000 2.400 45 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 45 L C 1.512 178.301 176.870 -0.135 0.000 1.061 45 L CA -0.158 54.475 54.840 -0.345 0.000 0.799 45 L CB 1.163 42.961 42.059 -0.434 0.000 1.240 45 L HN 0.304 nan 8.230 nan 0.000 0.461 46 A N -0.205 122.512 122.820 -0.173 0.000 1.978 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 46 A C 1.677 179.281 177.584 0.034 0.000 1.170 46 A CA 1.746 53.738 52.037 -0.075 0.000 0.636 46 A CB -1.043 17.899 19.000 -0.097 0.000 0.810 46 A HN 0.955 nan 8.150 nan 0.000 0.448 47 H N -1.413 117.635 119.070 -0.037 0.000 2.517 47 H HA 0.345 4.901 4.556 -0.000 0.000 0.282 47 H C -0.605 174.724 175.328 0.002 0.000 1.023 47 H CA -0.076 55.968 56.048 -0.007 0.000 1.169 47 H CB -0.184 29.579 29.762 0.002 0.000 1.454 47 H HN 0.566 nan 8.280 nan 0.000 0.556 48 D N 0.748 121.285 120.400 0.228 0.000 2.477 48 D HA 0.493 5.133 4.640 -0.000 0.000 0.234 48 D C -0.706 175.621 176.300 0.044 0.000 1.048 48 D CA -0.892 53.164 54.000 0.094 0.000 0.959 48 D CB 1.988 42.838 40.800 0.083 0.000 1.408 48 D HN 0.191 nan 8.370 nan 0.000 0.496 49 L N -0.188 121.040 121.223 0.009 0.000 2.388 49 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 49 L C -0.694 176.119 176.870 -0.095 0.000 0.998 49 L CA -1.042 53.758 54.840 -0.067 0.000 0.817 49 L CB 2.113 44.129 42.059 -0.072 0.000 1.338 49 L HN 0.380 nan 8.230 nan 0.000 0.414 50 I N 1.561 122.021 120.570 -0.183 0.000 2.433 50 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 50 I C -1.206 174.777 176.117 -0.222 0.000 1.001 50 I CA -0.546 60.716 61.300 -0.063 0.000 1.119 50 I CB 1.682 39.724 38.000 0.069 0.000 1.289 50 I HN 0.404 nan 8.210 nan 0.000 0.438 51 Y N 3.574 123.905 120.300 0.052 0.000 2.524 51 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 51 Y C 0.120 176.048 175.900 0.046 0.000 1.012 51 Y CA -1.032 57.092 58.100 0.040 0.000 1.068 51 Y CB 1.478 39.950 38.460 0.019 0.000 1.249 51 Y HN 0.410 nan 8.280 nan 0.000 0.468 52 N N 3.339 122.162 118.700 0.206 0.000 2.521 52 N HA 0.376 5.116 4.740 -0.000 0.000 0.236 52 N C -1.258 174.334 175.510 0.137 0.000 1.067 52 N CA 0.157 53.286 53.050 0.132 0.000 0.939 52 N CB 0.292 38.829 38.487 0.084 0.000 1.201 52 N HN 0.529 nan 8.380 nan 0.000 0.511 53 I N 0.848 121.508 120.570 0.149 0.000 2.499 53 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 53 I C -0.168 176.061 176.117 0.187 0.000 1.048 53 I CA -0.536 60.849 61.300 0.143 0.000 1.062 53 I CB 1.821 39.901 38.000 0.133 0.000 1.238 53 I HN 0.100 nan 8.210 nan 0.000 0.426 54 S N 3.264 119.003 115.700 0.065 0.000 2.554 54 S HA 0.151 4.621 4.470 -0.000 0.000 0.278 54 S C -0.214 174.224 174.600 -0.270 0.000 1.242 54 S CA -0.490 57.666 58.200 -0.073 0.000 1.051 54 S CB 1.235 64.387 63.200 -0.079 0.000 0.986 54 S HN 0.567 nan 8.310 nan 0.000 0.502 55 D N 3.006 122.955 120.400 -0.752 0.000 2.489 55 D HA 0.020 4.660 4.640 -0.000 0.000 0.237 55 D C 1.429 177.492 176.300 -0.395 0.000 1.212 55 D CA -0.305 53.135 54.000 -0.933 0.000 1.058 55 D CB 0.253 40.280 40.800 -1.290 0.000 1.098 55 D HN 0.428 nan 8.370 nan 0.000 0.509 56 K N 4.205 124.460 120.400 -0.242 0.000 2.000 56 K HA -0.265 4.055 4.320 -0.000 0.000 0.218 56 K C 1.533 178.052 176.600 -0.135 0.000 1.053 56 K CA 1.075 57.275 56.287 -0.146 0.000 0.946 56 K CB -0.668 31.774 32.500 -0.096 0.000 0.723 56 K HN 0.209 nan 8.250 nan 0.000 0.446 57 K N 0.804 121.122 120.400 -0.138 0.000 1.965 57 K HA -0.109 4.211 4.320 -0.000 0.000 0.220 57 K C 1.409 177.952 176.600 -0.095 0.000 1.046 57 K CA 1.377 57.602 56.287 -0.103 0.000 0.974 57 K CB -0.516 31.920 32.500 -0.107 0.000 0.738 57 K HN 0.269 nan 8.250 nan 0.000 0.444 58 L N 2.792 123.950 121.223 -0.108 0.000 3.073 58 L HA 0.153 4.493 4.340 -0.000 0.000 0.242 58 L C -0.183 176.618 176.870 -0.115 0.000 1.317 58 L CA 0.326 55.118 54.840 -0.080 0.000 1.081 58 L CB -0.194 41.848 42.059 -0.029 0.000 1.456 58 L HN 0.169 nan 8.230 nan 0.000 0.525 59 K N 0.143 120.448 120.400 -0.158 0.000 3.273 59 K HA -0.276 4.044 4.320 -0.000 0.000 0.262 59 K C 0.483 176.984 176.600 -0.165 0.000 0.850 59 K CA 0.419 56.601 56.287 -0.175 0.000 0.626 59 K CB -0.807 31.628 32.500 -0.109 0.000 1.488 59 K HN 0.545 nan 8.250 nan 0.000 0.469 60 N N -0.223 118.356 118.700 -0.202 0.000 2.422 60 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 60 N C 0.135 175.705 175.510 0.100 0.000 1.080 60 N CA 0.680 53.711 53.050 -0.032 0.000 0.893 60 N CB 0.221 38.781 38.487 0.121 0.000 0.973 60 N HN 0.467 nan 8.380 nan 0.000 0.456 61 Y N -2.304 118.022 120.300 0.044 0.000 2.641 61 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 61 Y C -0.952 174.941 175.900 -0.012 0.000 1.174 61 Y CA -1.466 56.650 58.100 0.026 0.000 1.057 61 Y CB 0.409 38.904 38.460 0.058 0.000 1.322 61 Y HN -0.202 nan 8.280 nan 0.000 0.457 62 D N -1.048 119.452 120.400 0.167 0.000 2.520 62 D HA 0.264 4.904 4.640 -0.000 0.000 0.223 62 D C -0.466 175.912 176.300 0.131 0.000 1.186 62 D CA -0.164 53.894 54.000 0.096 0.000 0.821 62 D CB 0.792 41.600 40.800 0.013 0.000 1.072 62 D HN 0.434 nan 8.370 nan 0.000 0.518 63 K N 0.150 120.636 120.400 0.143 0.000 2.422 63 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 63 K C -1.750 174.903 176.600 0.089 0.000 0.933 63 K CA -0.965 55.373 56.287 0.085 0.000 0.798 63 K CB 3.253 35.721 32.500 -0.054 0.000 1.238 63 K HN -0.176 nan 8.250 nan 0.000 0.428 64 V N 2.834 122.827 119.914 0.131 0.000 2.623 64 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 64 V C -0.955 175.221 176.094 0.136 0.000 1.054 64 V CA -0.876 61.450 62.300 0.044 0.000 0.882 64 V CB 1.866 33.637 31.823 -0.087 0.000 1.002 64 V HN 0.635 nan 8.190 nan 0.000 0.424 65 K N 2.352 122.769 120.400 0.028 0.000 2.307 65 K HA 0.618 4.938 4.320 -0.000 0.000 0.263 65 K C -0.689 175.799 176.600 -0.186 0.000 0.973 65 K CA -0.215 55.992 56.287 -0.134 0.000 0.846 65 K CB 1.632 33.781 32.500 -0.585 0.000 1.100 65 K HN 0.734 nan 8.250 nan 0.000 0.438 66 T N 3.165 117.665 114.554 -0.089 0.000 2.779 66 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 66 T C -0.953 173.658 174.700 -0.148 0.000 0.987 66 T CA -0.594 61.429 62.100 -0.129 0.000 0.966 66 T CB 0.809 69.653 68.868 -0.039 0.000 0.933 66 T HN 0.617 nan 8.240 nan 0.000 0.442 67 E N 3.796 123.831 120.200 -0.275 0.000 2.231 67 E HA 0.513 4.863 4.350 -0.000 0.000 0.277 67 E C -0.530 175.948 176.600 -0.203 0.000 0.999 67 E CA -0.592 55.624 56.400 -0.308 0.000 0.827 67 E CB 1.635 31.092 29.700 -0.406 0.000 1.101 67 E HN 0.525 nan 8.360 nan 0.000 0.393 68 L N 2.387 123.430 121.223 -0.300 0.000 2.303 68 L HA 0.234 4.574 4.340 -0.000 0.000 0.266 68 L C 1.006 177.772 176.870 -0.174 0.000 1.011 68 L CA -0.696 54.064 54.840 -0.133 0.000 0.818 68 L CB 0.855 42.901 42.059 -0.021 0.000 1.326 68 L HN 0.502 nan 8.230 nan 0.000 0.435 69 L N 1.389 122.589 121.223 -0.038 0.000 2.079 69 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 69 L C 0.417 177.334 176.870 0.078 0.000 1.081 69 L CA 1.850 56.692 54.840 0.003 0.000 0.752 69 L CB -0.540 41.518 42.059 -0.002 0.000 0.896 69 L HN 0.972 nan 8.230 nan 0.000 0.433 70 N N -4.410 114.344 118.700 0.091 0.000 3.039 70 N HA 0.113 4.853 4.740 -0.000 0.000 0.257 70 N C 0.248 175.834 175.510 0.127 0.000 1.497 70 N CA -0.476 52.648 53.050 0.123 0.000 0.861 70 N CB 0.080 38.606 38.487 0.064 0.000 1.479 70 N HN -0.089 nan 8.380 nan 0.000 0.547 71 E N -0.782 119.473 120.200 0.091 0.000 2.150 71 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 71 E C 0.049 176.680 176.600 0.051 0.000 0.985 71 E CA 1.135 57.575 56.400 0.066 0.000 0.814 71 E CB -0.078 29.637 29.700 0.025 0.000 0.752 71 E HN 0.498 nan 8.360 nan 0.000 0.466 72 D N 0.653 121.077 120.400 0.040 0.000 2.097 72 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 72 D C 2.170 178.493 176.300 0.038 0.000 0.989 72 D CA 0.709 54.723 54.000 0.025 0.000 0.827 72 D CB -0.264 40.543 40.800 0.012 0.000 0.966 72 D HN 0.208 nan 8.370 nan 0.000 0.456 73 L N 0.858 122.124 121.223 0.071 0.000 2.042 73 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 73 L C 2.592 179.575 176.870 0.188 0.000 1.076 73 L CA 1.202 56.123 54.840 0.135 0.000 0.749 73 L CB -0.386 41.759 42.059 0.144 0.000 0.893 73 L HN -0.018 nan 8.230 nan 0.000 0.432 74 A N -0.038 122.865 122.820 0.139 0.000 1.902 74 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 74 A C 2.279 179.926 177.584 0.106 0.000 1.181 74 A CA 2.041 54.159 52.037 0.136 0.000 0.623 74 A CB -0.387 18.677 19.000 0.107 0.000 0.818 74 A HN 0.247 nan 8.150 nan 0.000 0.443 75 K N 0.488 120.924 120.400 0.060 0.000 2.097 75 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 75 K C 1.978 178.575 176.600 -0.005 0.000 1.050 75 K CA 1.925 58.227 56.287 0.024 0.000 0.938 75 K CB -0.278 32.225 32.500 0.006 0.000 0.718 75 K HN 0.458 nan 8.250 nan 0.000 0.442 76 K N -0.935 119.441 120.400 -0.041 0.000 2.057 76 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 76 K C 1.323 177.763 176.600 -0.266 0.000 1.049 76 K CA 1.651 57.822 56.287 -0.192 0.000 0.931 76 K CB -0.152 32.161 32.500 -0.312 0.000 0.714 76 K HN 0.268 nan 8.250 nan 0.000 0.440 77 Y N 0.398 120.721 120.300 0.040 0.000 2.478 77 Y HA 0.089 4.639 4.550 -0.000 0.000 0.261 77 Y C 2.046 177.988 175.900 0.071 0.000 1.127 77 Y CA 0.142 58.282 58.100 0.066 0.000 1.288 77 Y CB 0.259 38.774 38.460 0.092 0.000 1.084 77 Y HN 0.035 nan 8.280 nan 0.000 0.530 78 K N 0.735 121.225 120.400 0.150 0.000 2.071 78 K HA -0.254 4.066 4.320 -0.000 0.000 0.217 78 K C 0.282 176.917 176.600 0.058 0.000 1.054 78 K CA 2.385 58.715 56.287 0.072 0.000 0.937 78 K CB -0.136 32.384 32.500 0.033 0.000 0.719 78 K HN 0.228 nan 8.250 nan 0.000 0.454 79 D N 0.507 120.941 120.400 0.057 0.000 2.424 79 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 79 D C -0.337 176.010 176.300 0.078 0.000 1.150 79 D CA 0.151 54.182 54.000 0.053 0.000 0.831 79 D CB 0.417 41.233 40.800 0.027 0.000 0.981 79 D HN 0.221 nan 8.370 nan 0.000 0.500 80 E N 0.590 120.864 120.200 0.123 0.000 2.283 80 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 80 E C -0.028 176.680 176.600 0.179 0.000 1.031 80 E CA -0.662 55.823 56.400 0.141 0.000 0.868 80 E CB 2.748 32.551 29.700 0.172 0.000 1.094 80 E HN -0.169 nan 8.360 nan 0.000 0.401 81 V N 3.258 123.265 119.914 0.154 0.000 2.408 81 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 81 V C 0.495 176.692 176.094 0.172 0.000 1.047 81 V CA -0.325 62.064 62.300 0.149 0.000 0.937 81 V CB 0.648 32.545 31.823 0.122 0.000 0.999 81 V HN 0.447 nan 8.190 nan 0.000 0.472 82 V N 1.841 121.843 119.914 0.146 0.000 3.155 82 V HA 0.790 4.910 4.120 -0.000 0.000 0.313 82 V C -0.929 175.186 176.094 0.034 0.000 1.162 82 V CA -0.949 61.415 62.300 0.106 0.000 1.048 82 V CB 2.573 34.434 31.823 0.063 0.000 1.092 82 V HN 0.594 nan 8.190 nan 0.000 0.447 83 D N 0.333 120.750 120.400 0.028 0.000 2.252 83 D HA 0.751 5.391 4.640 -0.000 0.000 0.245 83 D C -0.888 175.381 176.300 -0.051 0.000 1.009 83 D CA -0.099 53.918 54.000 0.028 0.000 0.870 83 D CB 2.157 43.032 40.800 0.125 0.000 1.251 83 D HN 0.574 nan 8.370 nan 0.000 0.460 84 V N 1.943 121.825 119.914 -0.054 0.000 2.735 84 V HA 0.498 4.617 4.120 -0.000 0.000 0.310 84 V C -1.274 174.855 176.094 0.058 0.000 1.061 84 V CA -0.806 61.442 62.300 -0.087 0.000 0.913 84 V CB 2.085 33.769 31.823 -0.232 0.000 1.005 84 V HN 0.542 nan 8.190 nan 0.000 0.428 85 Y N 2.046 122.304 120.300 -0.070 0.000 2.313 85 Y HA 0.674 5.224 4.550 -0.000 0.000 0.320 85 Y C -0.064 175.805 175.900 -0.052 0.000 1.171 85 Y CA 0.124 58.213 58.100 -0.018 0.000 1.093 85 Y CB 1.862 40.312 38.460 -0.017 0.000 1.224 85 Y HN 0.928 nan 8.280 nan 0.000 0.421 86 G N 1.731 110.455 108.800 -0.127 0.000 2.506 86 G HA2 0.374 4.334 3.960 -0.000 0.000 0.292 86 G HA3 0.374 4.334 3.960 -0.000 0.000 0.292 86 G C -1.827 173.018 174.900 -0.092 0.000 1.425 86 G CA -0.874 44.196 45.100 -0.049 0.000 0.788 86 G HN 0.503 nan 8.290 nan 0.000 0.490 87 S N 0.399 116.098 115.700 -0.001 0.000 2.452 87 S HA 0.452 4.922 4.470 -0.000 0.000 0.284 87 S C 0.325 174.972 174.600 0.079 0.000 1.171 87 S CA -0.817 57.406 58.200 0.038 0.000 1.064 87 S CB -0.133 63.104 63.200 0.061 0.000 0.967 87 S HN 0.783 nan 8.310 nan 0.000 0.484 88 N N 3.604 122.296 118.700 -0.014 0.000 2.472 88 N HA 0.435 5.175 4.740 -0.000 0.000 0.289 88 N C -0.937 174.675 175.510 0.170 0.000 1.156 88 N CA -0.484 52.528 53.050 -0.065 0.000 0.940 88 N CB 1.002 39.241 38.487 -0.413 0.000 1.200 88 N HN 0.666 nan 8.380 nan 0.000 0.511 89 Y N -2.873 117.350 120.300 -0.127 0.000 2.609 89 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 89 Y C -0.662 175.086 175.900 -0.253 0.000 1.058 89 Y CA -1.071 57.026 58.100 -0.005 0.000 1.055 89 Y CB 1.026 39.534 38.460 0.079 0.000 1.292 89 Y HN 0.409 nan 8.280 nan 0.000 0.476 90 Y N 0.343 120.741 120.300 0.164 0.000 2.589 90 Y HA 0.309 4.859 4.550 -0.000 0.000 0.271 90 Y C 0.432 176.376 175.900 0.073 0.000 1.107 90 Y CA -0.281 57.839 58.100 0.032 0.000 1.273 90 Y CB 0.626 39.128 38.460 0.071 0.000 1.266 90 Y HN 0.359 nan 8.280 nan 0.000 0.504 91 V N 3.214 123.314 119.914 0.310 0.000 2.485 91 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 91 V C -0.005 176.167 176.094 0.131 0.000 1.022 91 V CA 0.037 62.442 62.300 0.175 0.000 1.067 91 V CB -0.243 31.657 31.823 0.128 0.000 0.967 91 V HN 0.600 nan 8.190 nan 0.000 0.479 92 N N 1.801 120.476 118.700 -0.043 0.000 2.754 92 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 92 N C -0.258 174.887 175.510 -0.607 0.000 1.093 92 N CA 0.992 53.818 53.050 -0.373 0.000 0.699 92 N CB -1.387 37.014 38.487 -0.142 0.000 1.016 92 N HN 0.828 nan 8.380 nan 0.000 0.552 93 c N 1.983 120.354 118.600 -0.381 0.000 2.225 93 c HA 0.506 5.076 4.570 -0.000 0.000 0.328 93 c C 0.075 174.009 174.090 -0.260 0.000 1.187 93 c CA -0.683 55.460 56.329 -0.311 0.000 1.665 93 c CB -1.401 40.927 42.510 -0.304 0.000 2.253 93 c HN 0.271 nan 8.230 nan 0.000 0.497 94 Y N 5.460 125.805 120.300 0.076 0.000 2.330 94 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 94 Y C 0.181 175.985 175.900 -0.160 0.000 1.036 94 Y CA -0.594 57.546 58.100 0.067 0.000 1.125 94 Y CB 0.797 39.357 38.460 0.167 0.000 1.194 94 Y HN 0.595 nan 8.280 nan 0.000 0.469 95 F N -0.047 119.786 119.950 -0.195 0.000 2.790 95 F HA 0.536 5.063 4.527 -0.000 0.000 0.386 95 F C 0.155 175.432 175.800 -0.872 0.000 1.206 95 F CA -0.624 57.018 58.000 -0.596 0.000 1.109 95 F CB 1.055 39.872 39.000 -0.306 0.000 1.469 95 F HN 0.557 nan 8.300 nan 0.000 0.513 96 S N -0.061 115.353 115.700 -0.476 0.000 3.513 96 S HA -0.211 4.259 4.470 -0.000 0.000 0.857 96 S C 0.078 174.588 174.600 -0.150 0.000 1.208 96 S CA 0.239 58.278 58.200 -0.268 0.000 0.875 96 S CB -1.176 61.971 63.200 -0.088 0.000 0.678 96 S HN 0.674 nan 8.310 nan 0.000 0.279 97 S N 3.227 118.958 115.700 0.053 0.000 2.671 97 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 97 S C 1.136 175.799 174.600 0.105 0.000 0.951 97 S CA 0.359 58.672 58.200 0.188 0.000 0.932 97 S CB -0.436 62.886 63.200 0.203 0.000 0.777 97 S HN 0.885 nan 8.310 nan 0.000 0.508 98 K N -0.903 119.533 120.400 0.060 0.000 1.017 98 K HA -0.078 4.242 4.320 -0.000 0.000 0.067 98 K C -0.008 176.604 176.600 0.019 0.000 2.385 98 K CA 0.934 57.244 56.287 0.039 0.000 0.960 98 K CB -0.240 32.282 32.500 0.036 0.000 2.650 98 K HN 0.176 nan 8.250 nan 0.000 0.312 99 D N -0.148 120.258 120.400 0.010 0.000 1.847 99 D HA 0.066 4.706 4.640 -0.000 0.000 0.433 99 D C -0.240 176.049 176.300 -0.018 0.000 1.046 99 D CA 0.975 54.972 54.000 -0.005 0.000 1.009 99 D CB 0.602 41.401 40.800 -0.001 0.000 1.834 99 D HN 0.375 nan 8.370 nan 0.000 0.542 107 G N 0.592 109.390 108.800 -0.003 0.000 2.732 107 G HA2 0.497 4.457 3.960 -0.000 0.000 0.244 107 G HA3 0.497 4.457 3.960 -0.000 0.000 0.244 107 G C -0.139 174.779 174.900 0.031 0.000 1.226 107 G CA -0.057 45.066 45.100 0.040 0.000 0.860 107 G HN 0.579 nan 8.290 nan 0.000 0.583 108 K N -0.797 119.620 120.400 0.027 0.000 2.502 108 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 108 K C -0.946 175.658 176.600 0.007 0.000 0.938 108 K CA -0.656 55.568 56.287 -0.106 0.000 0.819 108 K CB 2.530 34.676 32.500 -0.588 0.000 1.333 108 K HN 0.518 nan 8.250 nan 0.000 0.434 109 T N 0.322 114.790 114.554 -0.144 0.000 2.883 109 T HA 0.524 4.874 4.350 -0.000 0.000 0.301 109 T C -1.223 173.201 174.700 -0.460 0.000 1.158 109 T CA -0.392 61.393 62.100 -0.525 0.000 1.007 109 T CB 0.879 69.154 68.868 -0.987 0.000 1.186 109 T HN 0.690 nan 8.240 nan 0.000 0.499 110 c N 3.975 122.112 118.600 -0.772 0.000 2.595 110 c HA 0.975 5.545 4.570 -0.000 0.000 0.338 110 c C -0.046 173.633 174.090 -0.685 0.000 1.219 110 c CA -0.665 55.187 56.329 -0.795 0.000 1.811 110 c CB 0.825 42.668 42.510 -1.111 0.000 2.313 110 c HN 1.064 nan 8.230 nan 0.000 0.499 111 M N 0.475 119.841 119.600 -0.390 0.000 3.472 111 M HA 0.624 5.104 4.480 -0.000 0.000 0.293 111 M C -2.321 173.816 176.300 -0.270 0.000 1.316 111 M CA -0.697 54.530 55.300 -0.122 0.000 0.857 111 M CB 1.598 34.132 32.600 -0.110 0.000 1.708 111 M HN 0.560 nan 8.290 nan 0.000 0.505 112 Y N -0.003 120.340 120.300 0.070 0.000 2.499 112 Y HA 0.688 5.238 4.550 -0.000 0.000 0.347 112 Y C 0.974 176.873 175.900 -0.001 0.000 0.987 112 Y CA 0.473 58.590 58.100 0.028 0.000 1.044 112 Y CB 2.042 40.532 38.460 0.050 0.000 1.245 112 Y HN 1.138 nan 8.280 nan 0.000 0.461 113 G N 1.523 110.388 108.800 0.108 0.000 2.652 113 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.318 113 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.318 113 G C 1.115 175.980 174.900 -0.057 0.000 1.295 113 G CA 0.739 45.843 45.100 0.008 0.000 0.999 113 G HN 2.055 nan 8.290 nan 0.000 0.548 114 G N -1.137 107.615 108.800 -0.080 0.000 2.155 114 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.257 114 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.257 114 G C 0.511 175.335 174.900 -0.126 0.000 0.983 114 G CA 1.345 46.394 45.100 -0.084 0.000 0.676 114 G HN 2.238 nan 8.290 nan 0.000 0.528 115 I N -1.176 119.259 120.570 -0.225 0.000 2.493 115 I HA 0.894 5.064 4.170 -0.000 0.000 0.298 115 I C 0.037 175.951 176.117 -0.338 0.000 0.998 115 I CA -0.325 60.788 61.300 -0.313 0.000 1.137 115 I CB 2.382 40.120 38.000 -0.437 0.000 1.310 115 I HN 0.212 nan 8.210 nan 0.000 0.445 116 T N 1.422 115.869 114.554 -0.179 0.000 2.933 116 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 116 T C -0.572 174.162 174.700 0.058 0.000 1.092 116 T CA -1.132 60.940 62.100 -0.047 0.000 1.008 116 T CB 1.675 70.523 68.868 -0.033 0.000 1.102 116 T HN 0.684 nan 8.240 nan 0.000 0.469 117 K N 1.359 121.852 120.400 0.155 0.000 2.436 117 K HA 0.110 4.430 4.320 -0.000 0.000 0.275 117 K C 1.012 177.651 176.600 0.066 0.000 0.999 117 K CA -0.305 56.069 56.287 0.146 0.000 0.980 117 K CB 0.389 32.958 32.500 0.115 0.000 0.919 117 K HN 0.797 nan 8.250 nan 0.000 0.484 118 H N 1.715 120.797 119.070 0.020 0.000 2.307 118 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 118 H C -0.094 175.210 175.328 -0.040 0.000 1.073 118 H CA 1.181 57.232 56.048 0.006 0.000 1.338 118 H CB 0.204 30.011 29.762 0.076 0.000 1.389 118 H HN 0.520 nan 8.280 nan 0.000 0.503 119 E N -0.045 120.030 120.200 -0.208 0.000 2.417 119 E HA 0.222 4.572 4.350 -0.000 0.000 0.261 119 E C 1.065 177.528 176.600 -0.228 0.000 1.000 119 E CA 1.039 57.286 56.400 -0.255 0.000 0.919 119 E CB -0.004 29.659 29.700 -0.060 0.000 0.955 119 E HN 0.711 nan 8.360 nan 0.000 0.455 120 G N 3.977 112.633 108.800 -0.240 0.000 2.168 120 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 120 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 120 G C 0.832 175.573 174.900 -0.264 0.000 0.977 120 G CA 0.617 45.600 45.100 -0.194 0.000 0.659 120 G HN 0.568 nan 8.290 nan 0.000 0.533 121 N N 0.160 118.615 118.700 -0.410 0.000 2.238 121 N HA 0.183 4.923 4.740 -0.000 0.000 0.222 121 N C 0.288 175.370 175.510 -0.712 0.000 1.133 121 N CA -0.106 52.638 53.050 -0.510 0.000 0.854 121 N CB 0.143 38.347 38.487 -0.472 0.000 1.041 121 N HN 0.548 nan 8.380 nan 0.000 0.510 122 H N -0.978 117.931 119.070 -0.268 0.000 2.771 122 H HA 0.272 4.828 4.556 -0.000 0.000 0.367 122 H C -0.624 174.514 175.328 -0.317 0.000 1.172 122 H CA -0.690 55.208 56.048 -0.250 0.000 1.186 122 H CB 0.610 30.326 29.762 -0.075 0.000 1.790 122 H HN -0.085 nan 8.280 nan 0.000 0.556 123 F N 1.215 121.246 119.950 0.135 0.000 2.456 123 F HA 0.008 4.534 4.527 -0.000 0.000 0.358 123 F C 1.599 177.430 175.800 0.051 0.000 1.095 123 F CA -0.271 57.768 58.000 0.065 0.000 1.216 123 F CB 0.507 39.536 39.000 0.048 0.000 1.125 123 F HN 0.463 nan 8.300 nan 0.000 0.549 124 D N 1.495 122.003 120.400 0.181 0.000 2.154 124 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 124 D C 1.448 177.814 176.300 0.110 0.000 1.003 124 D CA 1.808 55.875 54.000 0.113 0.000 0.849 124 D CB -0.261 40.593 40.800 0.089 0.000 0.942 124 D HN 0.493 nan 8.370 nan 0.000 0.446 125 N N -0.876 117.900 118.700 0.126 0.000 2.434 125 N HA 0.170 4.910 4.740 -0.000 0.000 0.196 125 N C 0.795 176.354 175.510 0.083 0.000 1.183 125 N CA 0.679 53.779 53.050 0.082 0.000 0.849 125 N CB 0.369 38.889 38.487 0.055 0.000 0.992 125 N HN 0.217 nan 8.380 nan 0.000 0.460 126 G N -0.110 108.765 108.800 0.126 0.000 2.212 126 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 126 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 126 G C 0.052 175.003 174.900 0.085 0.000 1.002 126 G CA 0.270 45.435 45.100 0.107 0.000 0.729 126 G HN 0.412 nan 8.290 nan 0.000 0.517 127 N N -0.664 118.076 118.700 0.067 0.000 2.364 127 N HA 0.567 5.307 4.740 -0.000 0.000 0.264 127 N C 0.431 175.915 175.510 -0.044 0.000 1.263 127 N CA -0.177 52.863 53.050 -0.017 0.000 0.959 127 N CB 0.779 39.216 38.487 -0.084 0.000 1.204 127 N HN 0.203 nan 8.380 nan 0.000 0.550 128 L N 0.560 121.724 121.223 -0.099 0.000 2.331 128 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 128 L C 0.100 176.816 176.870 -0.257 0.000 1.022 128 L CA -0.809 53.970 54.840 -0.100 0.000 0.812 128 L CB 1.406 43.444 42.059 -0.036 0.000 1.257 128 L HN 0.408 nan 8.230 nan 0.000 0.435 129 Q N 2.309 121.955 119.800 -0.256 0.000 2.278 129 Q HA 0.291 4.631 4.340 -0.000 0.000 0.257 129 Q C -1.017 174.908 176.000 -0.125 0.000 0.928 129 Q CA -0.294 55.337 55.803 -0.287 0.000 0.932 129 Q CB 1.066 29.660 28.738 -0.240 0.000 1.221 129 Q HN 0.400 nan 8.270 nan 0.000 0.434 130 N N 2.666 121.291 118.700 -0.126 0.000 2.479 130 N HA 0.368 5.108 4.740 -0.000 0.000 0.285 130 N C -1.270 174.184 175.510 -0.092 0.000 1.075 130 N CA -0.240 52.752 53.050 -0.095 0.000 0.967 130 N CB 1.673 40.103 38.487 -0.094 0.000 1.137 130 N HN 0.334 nan 8.380 nan 0.000 0.472 131 V N 2.696 122.549 119.914 -0.102 0.000 2.444 131 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 131 V C 0.011 175.987 176.094 -0.197 0.000 1.022 131 V CA -0.902 61.327 62.300 -0.117 0.000 0.850 131 V CB 1.764 33.536 31.823 -0.086 0.000 0.992 131 V HN 0.465 nan 8.190 nan 0.000 0.426 132 L N 6.580 127.681 121.223 -0.203 0.000 2.380 132 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 132 L C -0.431 176.215 176.870 -0.373 0.000 1.138 132 L CA 0.523 55.196 54.840 -0.278 0.000 0.832 132 L CB 0.476 42.413 42.059 -0.203 0.000 1.124 132 L HN 0.429 nan 8.230 nan 0.000 0.454 133 I N 5.877 126.097 120.570 -0.583 0.000 2.382 133 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 133 I C 0.008 175.803 176.117 -0.537 0.000 1.002 133 I CA -0.410 60.493 61.300 -0.661 0.000 1.135 133 I CB 1.179 38.495 38.000 -1.141 0.000 1.288 133 I HN 0.632 nan 8.210 nan 0.000 0.448 134 R N 4.386 124.687 120.500 -0.332 0.000 2.312 134 R HA 0.638 4.978 4.340 -0.000 0.000 0.311 134 R C -0.770 175.381 176.300 -0.248 0.000 1.004 134 R CA -0.627 55.313 56.100 -0.266 0.000 0.902 134 R CB 2.146 32.351 30.300 -0.159 0.000 1.073 134 R HN 0.345 nan 8.270 nan 0.000 0.457 135 V N 4.523 124.263 119.914 -0.289 0.000 2.435 135 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 135 V C -0.901 174.947 176.094 -0.410 0.000 1.030 135 V CA -0.726 61.434 62.300 -0.232 0.000 0.881 135 V CB 1.038 32.814 31.823 -0.079 0.000 0.983 135 V HN 0.581 nan 8.190 nan 0.000 0.445 136 Y N 2.124 122.220 120.300 -0.339 0.000 2.364 136 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 136 Y C 0.301 176.089 175.900 -0.186 0.000 0.975 136 Y CA -0.878 57.060 58.100 -0.271 0.000 1.089 136 Y CB 1.849 40.075 38.460 -0.390 0.000 1.192 136 Y HN 0.597 nan 8.280 nan 0.000 0.454 137 E N 3.127 123.342 120.200 0.026 0.000 2.220 137 E HA 0.267 4.617 4.350 -0.000 0.000 0.256 137 E C -0.868 175.782 176.600 0.083 0.000 0.881 137 E CA -0.699 55.732 56.400 0.052 0.000 0.766 137 E CB 0.808 30.551 29.700 0.072 0.000 1.187 137 E HN 0.589 nan 8.360 nan 0.000 0.419 138 N N 3.779 122.535 118.700 0.094 0.000 2.725 138 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 138 N C -0.764 174.801 175.510 0.092 0.000 1.031 138 N CA 1.231 54.333 53.050 0.086 0.000 0.720 138 N CB -0.818 37.712 38.487 0.072 0.000 0.930 138 N HN 0.801 nan 8.380 nan 0.000 0.543 139 K N -2.614 117.865 120.400 0.132 0.000 3.281 139 K HA -0.247 4.073 4.320 -0.000 0.000 0.295 139 K C -0.218 176.502 176.600 0.200 0.000 1.233 139 K CA 1.025 57.412 56.287 0.167 0.000 0.866 139 K CB -0.813 31.743 32.500 0.094 0.000 1.265 139 K HN 0.466 nan 8.250 nan 0.000 0.482 140 R N 1.024 121.621 120.500 0.161 0.000 2.476 140 R HA 0.198 4.538 4.340 -0.000 0.000 0.305 140 R C -0.437 175.795 176.300 -0.114 0.000 0.965 140 R CA -0.554 55.580 56.100 0.058 0.000 0.867 140 R CB 1.261 31.572 30.300 0.017 0.000 1.176 140 R HN 0.168 nan 8.270 nan 0.000 0.447 141 N N 2.114 120.620 118.700 -0.324 0.000 2.406 141 N HA -0.058 4.682 4.740 -0.000 0.000 0.269 141 N C 0.825 176.137 175.510 -0.330 0.000 1.210 141 N CA -0.092 52.539 53.050 -0.698 0.000 0.966 141 N CB 0.749 38.797 38.487 -0.731 0.000 1.293 141 N HN 0.606 nan 8.380 nan 0.000 0.491 142 T N 1.491 115.894 114.554 -0.250 0.000 2.894 142 T HA 0.042 4.392 4.350 -0.000 0.000 0.258 142 T C 1.082 175.724 174.700 -0.097 0.000 1.043 142 T CA 0.560 62.586 62.100 -0.124 0.000 1.141 142 T CB -0.109 68.721 68.868 -0.063 0.000 0.873 142 T HN 0.540 nan 8.240 nan 0.000 0.449 143 I N -2.210 118.299 120.570 -0.102 0.000 3.102 143 I HA 0.785 4.955 4.170 -0.000 0.000 0.310 143 I C -1.842 174.249 176.117 -0.044 0.000 1.246 143 I CA -1.323 59.960 61.300 -0.028 0.000 0.979 143 I CB 2.583 40.626 38.000 0.073 0.000 1.267 143 I HN -0.094 nan 8.210 nan 0.000 0.451 144 S N 2.633 118.334 115.700 0.001 0.000 2.572 144 S HA 0.806 5.276 4.470 -0.000 0.000 0.274 144 S C -1.016 173.581 174.600 -0.005 0.000 1.150 144 S CA -0.585 57.569 58.200 -0.077 0.000 0.944 144 S CB 1.610 64.719 63.200 -0.152 0.000 1.071 144 S HN 0.724 nan 8.310 nan 0.000 0.479 145 F N -0.245 119.546 119.950 -0.265 0.000 2.643 145 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 145 F C -0.760 174.841 175.800 -0.332 0.000 1.096 145 F CA -1.096 56.686 58.000 -0.364 0.000 0.953 145 F CB 1.027 39.577 39.000 -0.749 0.000 1.345 145 F HN 0.379 nan 8.300 nan 0.000 0.468 146 E N 1.321 121.405 120.200 -0.194 0.000 2.207 146 E HA 0.626 4.976 4.350 -0.000 0.000 0.270 146 E C -1.053 175.490 176.600 -0.095 0.000 0.927 146 E CA -1.280 54.994 56.400 -0.209 0.000 0.799 146 E CB 2.785 32.410 29.700 -0.126 0.000 1.172 146 E HN 0.667 nan 8.360 nan 0.000 0.404 147 V N -0.461 119.384 119.914 -0.115 0.000 3.046 147 V HA 0.596 4.716 4.120 -0.000 0.000 0.316 147 V C -0.817 175.250 176.094 -0.045 0.000 1.104 147 V CA -0.853 61.431 62.300 -0.027 0.000 1.006 147 V CB 1.781 33.603 31.823 -0.001 0.000 1.058 147 V HN 0.651 nan 8.190 nan 0.000 0.440 148 Q N 0.363 120.147 119.800 -0.027 0.000 2.433 148 Q HA 0.807 5.147 4.340 -0.000 0.000 0.279 148 Q C -0.802 175.178 176.000 -0.033 0.000 1.105 148 Q CA -0.546 55.238 55.803 -0.032 0.000 0.815 148 Q CB 2.333 31.057 28.738 -0.022 0.000 1.403 148 Q HN 0.981 nan 8.270 nan 0.000 0.435 149 T N -0.475 114.076 114.554 -0.006 0.000 2.889 149 T HA 0.195 4.545 4.350 -0.000 0.000 0.315 149 T C -1.064 173.712 174.700 0.127 0.000 1.291 149 T CA -0.594 61.520 62.100 0.025 0.000 1.028 149 T CB 1.068 69.945 68.868 0.014 0.000 1.235 149 T HN 0.776 nan 8.240 nan 0.000 0.491 150 D N 2.003 122.506 120.400 0.171 0.000 2.349 150 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 150 D C 0.007 176.578 176.300 0.452 0.000 1.063 150 D CA -0.133 54.044 54.000 0.296 0.000 0.847 150 D CB 0.332 41.233 40.800 0.168 0.000 0.933 150 D HN 0.387 nan 8.370 nan 0.000 0.513 151 K N 0.820 121.400 120.400 0.299 0.000 2.159 151 K HA 0.296 4.616 4.320 -0.000 0.000 0.266 151 K C 0.921 177.537 176.600 0.027 0.000 0.975 151 K CA -0.671 55.681 56.287 0.108 0.000 0.865 151 K CB 2.412 34.932 32.500 0.034 0.000 1.087 151 K HN -0.217 nan 8.250 nan 0.000 0.446 152 K N 0.488 120.705 120.400 -0.304 0.000 2.062 152 K HA -0.052 4.267 4.320 -0.000 0.000 0.205 152 K C 0.820 177.363 176.600 -0.094 0.000 1.051 152 K CA 0.875 56.955 56.287 -0.345 0.000 0.941 152 K CB 0.152 32.319 32.500 -0.556 0.000 0.719 152 K HN 0.336 nan 8.250 nan 0.000 0.440 153 S N 1.420 117.055 115.700 -0.108 0.000 2.520 153 S HA 0.292 4.762 4.470 -0.000 0.000 0.324 153 S C -0.986 173.597 174.600 -0.029 0.000 1.069 153 S CA -0.684 57.488 58.200 -0.046 0.000 1.121 153 S CB 0.912 64.079 63.200 -0.056 0.000 0.971 153 S HN 0.050 nan 8.310 nan 0.000 0.463 154 V N 5.449 125.367 119.914 0.006 0.000 2.715 154 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 154 V C 0.313 176.409 176.094 0.002 0.000 1.054 154 V CA -0.491 61.810 62.300 0.001 0.000 0.928 154 V CB 2.060 33.891 31.823 0.014 0.000 1.007 154 V HN 0.989 nan 8.190 nan 0.000 0.437 155 T N 3.631 118.171 114.554 -0.023 0.000 2.919 155 T HA 0.418 4.768 4.350 -0.000 0.000 0.302 155 T C 1.244 175.939 174.700 -0.008 0.000 1.031 155 T CA 0.185 62.266 62.100 -0.032 0.000 1.127 155 T CB 1.349 70.181 68.868 -0.060 0.000 0.952 155 T HN 1.276 nan 8.240 nan 0.000 0.540 156 A N 1.436 124.243 122.820 -0.022 0.000 1.972 156 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 156 A C 2.399 180.045 177.584 0.103 0.000 1.169 156 A CA 1.743 53.756 52.037 -0.040 0.000 0.635 156 A CB -0.977 17.874 19.000 -0.250 0.000 0.810 156 A HN 1.001 nan 8.150 nan 0.000 0.446 157 Q N -0.361 119.396 119.800 -0.073 0.000 2.096 157 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 157 Q C 2.076 178.028 176.000 -0.081 0.000 0.982 157 Q CA 1.963 57.550 55.803 -0.360 0.000 0.850 157 Q CB -0.194 28.100 28.738 -0.740 0.000 0.901 157 Q HN 0.812 nan 8.270 nan 0.000 0.422 158 E N -0.022 120.153 120.200 -0.042 0.000 2.058 158 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 158 E C 2.093 178.644 176.600 -0.081 0.000 0.997 158 E CA 1.253 57.565 56.400 -0.147 0.000 0.801 158 E CB -0.117 29.351 29.700 -0.387 0.000 0.746 158 E HN 0.439 nan 8.360 nan 0.000 0.450 159 L N 0.782 122.036 121.223 0.052 0.000 2.056 159 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 159 L C 2.522 179.530 176.870 0.231 0.000 1.078 159 L CA 1.234 56.155 54.840 0.135 0.000 0.749 159 L CB -0.528 41.683 42.059 0.254 0.000 0.901 159 L HN 0.233 nan 8.230 nan 0.000 0.433 160 D N 0.854 121.484 120.400 0.384 0.000 2.092 160 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 160 D C 2.193 178.731 176.300 0.396 0.000 0.994 160 D CA 1.498 55.768 54.000 0.450 0.000 0.828 160 D CB -0.057 41.127 40.800 0.641 0.000 0.963 160 D HN 0.244 nan 8.370 nan 0.000 0.450 161 I N 0.237 121.067 120.570 0.433 0.000 2.151 161 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 161 I C 2.461 178.817 176.117 0.399 0.000 1.080 161 I CA 1.284 62.911 61.300 0.545 0.000 1.339 161 I CB -0.254 38.029 38.000 0.472 0.000 1.039 161 I HN 0.024 nan 8.210 nan 0.000 0.409 162 K N 0.776 121.327 120.400 0.251 0.000 2.097 162 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 162 K C 2.273 179.044 176.600 0.284 0.000 1.049 162 K CA 1.413 57.823 56.287 0.205 0.000 0.933 162 K CB -0.242 32.306 32.500 0.080 0.000 0.717 162 K HN 0.336 nan 8.250 nan 0.000 0.442 163 A N 1.748 124.734 122.820 0.278 0.000 1.873 163 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 163 A C 2.047 179.847 177.584 0.361 0.000 1.186 163 A CA 1.188 53.441 52.037 0.360 0.000 0.616 163 A CB -0.324 18.790 19.000 0.189 0.000 0.823 163 A HN 0.188 nan 8.150 nan 0.000 0.442 164 R N -0.297 120.358 120.500 0.257 0.000 2.115 164 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 164 R C 2.178 178.620 176.300 0.236 0.000 1.111 164 R CA 1.129 57.331 56.100 0.170 0.000 0.976 164 R CB -0.542 29.750 30.300 -0.014 0.000 0.870 164 R HN 0.717 nan 8.270 nan 0.000 0.445 165 N N 0.769 119.658 118.700 0.314 0.000 2.104 165 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 165 N C 1.716 177.339 175.510 0.188 0.000 1.024 165 N CA 1.270 54.490 53.050 0.283 0.000 0.853 165 N CB -0.075 38.590 38.487 0.297 0.000 1.008 165 N HN 0.119 nan 8.380 nan 0.000 0.424 166 F N 1.746 121.710 119.950 0.023 0.000 2.102 166 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 166 F C 2.204 177.869 175.800 -0.225 0.000 1.105 166 F CA 1.078 58.974 58.000 -0.173 0.000 1.239 166 F CB -0.310 38.418 39.000 -0.453 0.000 0.991 166 F HN -0.010 nan 8.300 nan 0.000 0.474 167 L N -0.102 121.135 121.223 0.023 0.000 2.275 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 167 L C 2.346 179.151 176.870 -0.110 0.000 1.119 167 L CA 0.802 55.604 54.840 -0.063 0.000 0.790 167 L CB -0.590 41.481 42.059 0.020 0.000 0.919 167 L HN 0.251 nan 8.230 nan 0.000 0.443 168 I N -0.078 120.462 120.570 -0.050 0.000 2.252 168 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 168 I C 2.127 178.210 176.117 -0.056 0.000 1.102 168 I CA 1.208 62.506 61.300 -0.004 0.000 1.385 168 I CB -0.243 37.831 38.000 0.123 0.000 1.064 168 I HN 0.391 nan 8.210 nan 0.000 0.414 169 N N 0.591 119.209 118.700 -0.137 0.000 2.290 169 N HA -0.144 4.596 4.740 -0.000 0.000 0.179 169 N C 1.812 177.155 175.510 -0.277 0.000 1.016 169 N CA 0.859 53.799 53.050 -0.184 0.000 0.871 169 N CB -0.053 38.313 38.487 -0.202 0.000 0.987 169 N HN 0.185 nan 8.380 nan 0.000 0.431 170 K N 1.369 121.489 120.400 -0.467 0.000 2.098 170 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 170 K C 1.043 177.516 176.600 -0.212 0.000 1.051 170 K CA 1.274 57.285 56.287 -0.460 0.000 0.957 170 K CB 0.319 32.313 32.500 -0.842 0.000 0.738 170 K HN -0.160 nan 8.250 nan 0.000 0.447 171 K N 0.565 120.880 120.400 -0.141 0.000 2.469 171 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 171 K C -0.500 176.118 176.600 0.030 0.000 1.047 171 K CA -0.093 56.188 56.287 -0.009 0.000 1.072 171 K CB 0.587 33.130 32.500 0.071 0.000 0.863 171 K HN 0.115 nan 8.250 nan 0.000 0.530 172 N N 1.672 120.358 118.700 -0.023 0.000 2.727 172 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 172 N C 0.862 176.384 175.510 0.020 0.000 1.048 172 N CA 0.353 53.404 53.050 0.001 0.000 0.714 172 N CB -1.371 37.112 38.487 -0.006 0.000 0.959 172 N HN 0.184 nan 8.380 nan 0.000 0.544 173 L N -0.721 120.480 121.223 -0.035 0.000 2.034 173 L HA -0.146 4.194 4.340 -0.000 0.000 0.217 173 L C 0.213 176.887 176.870 -0.326 0.000 1.077 173 L CA 1.986 56.703 54.840 -0.205 0.000 0.769 173 L CB -0.170 41.589 42.059 -0.500 0.000 0.890 173 L HN 0.383 nan 8.230 nan 0.000 0.435 174 Y N -0.741 119.612 120.300 0.088 0.000 2.425 174 Y HA 0.555 5.105 4.550 -0.000 0.000 0.344 174 Y C 0.238 176.180 175.900 0.069 0.000 0.969 174 Y CA -1.146 56.991 58.100 0.061 0.000 1.052 174 Y CB 1.368 39.852 38.460 0.039 0.000 1.215 174 Y HN 0.050 nan 8.280 nan 0.000 0.451 175 E N 1.335 121.668 120.200 0.223 0.000 2.370 175 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 175 E C -0.033 176.677 176.600 0.183 0.000 0.947 175 E CA -0.855 55.653 56.400 0.181 0.000 0.809 175 E CB 1.581 31.362 29.700 0.135 0.000 1.300 175 E HN 0.600 nan 8.360 nan 0.000 0.419 176 F N 1.561 121.560 119.950 0.082 0.000 2.075 176 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 176 F C 1.939 177.778 175.800 0.065 0.000 1.113 176 F CA 2.139 60.180 58.000 0.069 0.000 1.218 176 F CB -0.069 38.960 39.000 0.049 0.000 0.984 176 F HN 0.465 nan 8.300 nan 0.000 0.472 177 N N -1.595 117.176 118.700 0.119 0.000 2.148 177 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 177 N C 1.011 176.515 175.510 -0.011 0.000 1.031 177 N CA 0.965 54.024 53.050 0.014 0.000 0.848 177 N CB 0.103 38.671 38.487 0.134 0.000 1.005 177 N HN 0.348 nan 8.380 nan 0.000 0.427 178 S N -1.626 114.109 115.700 0.058 0.000 3.629 178 S HA 0.433 4.903 4.470 -0.000 0.000 0.319 178 S C -1.663 173.008 174.600 0.118 0.000 1.149 178 S CA -0.597 57.658 58.200 0.093 0.000 1.099 178 S CB 1.057 64.302 63.200 0.077 0.000 1.433 178 S HN 0.171 nan 8.310 nan 0.000 0.736 179 S N 0.715 116.482 115.700 0.112 0.000 2.540 179 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 179 S C -2.350 172.253 174.600 0.006 0.000 1.123 179 S CA -1.375 56.886 58.200 0.101 0.000 0.907 179 S CB 1.844 65.154 63.200 0.182 0.000 1.081 179 S HN 0.534 nan 8.310 nan 0.000 0.476 180 P HA 0.060 nan 4.420 nan 0.000 0.230 180 P C -0.462 176.585 177.300 -0.422 0.000 1.158 180 P CA 0.627 63.536 63.100 -0.318 0.000 0.769 180 P CB -0.138 31.270 31.700 -0.487 0.000 0.807 181 Y N -0.348 119.954 120.300 0.003 0.000 2.387 181 Y HA 0.285 4.835 4.550 -0.000 0.000 0.330 181 Y C 1.870 177.793 175.900 0.038 0.000 1.133 181 Y CA -0.721 57.385 58.100 0.009 0.000 1.152 181 Y CB 1.319 39.770 38.460 -0.016 0.000 1.215 181 Y HN -0.252 nan 8.280 nan 0.000 0.466 182 E N 0.388 120.709 120.200 0.202 0.000 2.166 182 E HA 0.076 4.426 4.350 -0.000 0.000 0.192 182 E C -0.159 176.537 176.600 0.160 0.000 0.967 182 E CA 0.867 57.357 56.400 0.150 0.000 0.840 182 E CB 0.433 30.202 29.700 0.114 0.000 0.795 182 E HN 0.626 nan 8.360 nan 0.000 0.470 183 T N -0.924 113.728 114.554 0.163 0.000 2.906 183 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 183 T C -0.979 173.792 174.700 0.119 0.000 1.061 183 T CA -0.234 61.955 62.100 0.147 0.000 1.000 183 T CB 1.731 70.676 68.868 0.127 0.000 1.103 183 T HN 0.212 nan 8.240 nan 0.000 0.486 184 G N 1.866 110.751 108.800 0.141 0.000 2.716 184 G HA2 0.574 4.534 3.960 -0.000 0.000 0.299 184 G HA3 0.574 4.534 3.960 -0.000 0.000 0.299 184 G C -2.159 172.872 174.900 0.219 0.000 1.450 184 G CA -0.744 44.404 45.100 0.080 0.000 0.968 184 G HN 0.822 nan 8.290 nan 0.000 0.566 185 Y N 0.342 120.678 120.300 0.060 0.000 2.521 185 Y HA 0.771 5.321 4.550 -0.000 0.000 0.332 185 Y C -1.448 174.532 175.900 0.135 0.000 1.121 185 Y CA -1.705 56.478 58.100 0.139 0.000 1.037 185 Y CB 1.456 39.942 38.460 0.045 0.000 1.330 185 Y HN 0.676 nan 8.280 nan 0.000 0.452 186 I N 4.520 125.286 120.570 0.327 0.000 2.336 186 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 186 I C -1.047 175.211 176.117 0.234 0.000 0.991 186 I CA -0.786 60.605 61.300 0.152 0.000 1.227 186 I CB 1.072 39.180 38.000 0.180 0.000 1.366 186 I HN 0.855 nan 8.210 nan 0.000 0.466 187 K N 7.023 127.441 120.400 0.031 0.000 2.270 187 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 187 K C -1.850 174.558 176.600 -0.320 0.000 0.936 187 K CA -0.521 55.785 56.287 0.032 0.000 0.809 187 K CB 1.268 33.863 32.500 0.157 0.000 1.131 187 K HN 0.416 nan 8.250 nan 0.000 0.427 188 F N 4.187 123.826 119.950 -0.518 0.000 2.443 188 F HA 0.464 4.991 4.527 -0.000 0.000 0.335 188 F C -0.142 175.391 175.800 -0.445 0.000 1.104 188 F CA -0.766 56.860 58.000 -0.624 0.000 1.013 188 F CB 1.254 39.504 39.000 -1.250 0.000 1.136 188 F HN 0.285 nan 8.300 nan 0.000 0.470 189 I N 2.739 123.257 120.570 -0.085 0.000 2.448 189 I HA 0.250 4.419 4.170 -0.000 0.000 0.281 189 I C -0.383 175.754 176.117 0.034 0.000 1.027 189 I CA -0.411 60.876 61.300 -0.022 0.000 1.111 189 I CB 1.174 39.154 38.000 -0.033 0.000 1.236 189 I HN 0.551 nan 8.210 nan 0.000 0.452 190 E N 4.097 124.346 120.200 0.081 0.000 2.345 190 E HA 0.121 4.471 4.350 -0.000 0.000 0.259 190 E C 0.493 177.130 176.600 0.061 0.000 1.117 190 E CA -0.436 56.022 56.400 0.097 0.000 0.913 190 E CB 0.709 30.492 29.700 0.138 0.000 1.057 190 E HN 0.575 nan 8.360 nan 0.000 0.432 191 N N 1.630 120.362 118.700 0.054 0.000 2.571 191 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 191 N C 0.305 175.835 175.510 0.035 0.000 1.154 191 N CA 0.491 53.563 53.050 0.037 0.000 0.907 191 N CB -0.197 38.310 38.487 0.034 0.000 0.977 191 N HN 0.403 nan 8.380 nan 0.000 0.449 192 N N -1.323 117.403 118.700 0.043 0.000 2.205 192 N HA 0.170 4.910 4.740 -0.000 0.000 0.201 192 N C 1.076 176.608 175.510 0.037 0.000 1.128 192 N CA 0.370 53.441 53.050 0.036 0.000 0.867 192 N CB 0.027 38.536 38.487 0.038 0.000 0.996 192 N HN 0.234 nan 8.380 nan 0.000 0.503 193 G N 0.282 109.107 108.800 0.041 0.000 2.195 193 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 193 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 193 G C -0.223 174.709 174.900 0.054 0.000 0.984 193 G CA 0.063 45.187 45.100 0.039 0.000 0.633 193 G HN 0.643 nan 8.290 nan 0.000 0.525 194 N N 1.341 120.088 118.700 0.077 0.000 2.513 194 N HA 0.436 5.176 4.740 -0.000 0.000 0.268 194 N C 0.216 175.812 175.510 0.143 0.000 1.180 194 N CA 1.247 54.364 53.050 0.112 0.000 0.948 194 N CB 0.655 39.221 38.487 0.131 0.000 1.083 194 N HN 0.529 nan 8.380 nan 0.000 0.455 195 T N 0.166 114.814 114.554 0.157 0.000 2.906 195 T HA 0.739 5.089 4.350 -0.000 0.000 0.295 195 T C -0.637 174.216 174.700 0.255 0.000 1.061 195 T CA -0.777 61.401 62.100 0.130 0.000 1.000 195 T CB 1.252 70.167 68.868 0.080 0.000 1.103 195 T HN 0.465 nan 8.240 nan 0.000 0.486 196 F N -0.945 119.070 119.950 0.107 0.000 2.719 196 F HA 0.827 5.354 4.527 -0.000 0.000 0.309 196 F C -2.039 173.807 175.800 0.077 0.000 1.138 196 F CA -1.521 56.477 58.000 -0.004 0.000 0.943 196 F CB 1.087 39.993 39.000 -0.156 0.000 1.304 196 F HN 0.959 nan 8.300 nan 0.000 0.445 197 W N 0.853 122.156 121.300 0.005 0.000 3.062 197 W HA 0.749 5.409 4.660 -0.000 0.000 0.336 197 W C -2.699 173.777 176.519 -0.072 0.000 1.224 197 W CA -1.885 55.417 57.345 -0.072 0.000 1.159 197 W CB 0.917 30.402 29.460 0.042 0.000 1.454 197 W HN 0.772 nan 8.180 nan 0.000 0.569 198 Y N 0.947 121.579 120.300 0.553 0.000 2.462 198 Y HA 0.186 4.736 4.550 -0.000 0.000 0.346 198 Y C 0.252 176.464 175.900 0.519 0.000 0.976 198 Y CA -1.088 57.210 58.100 0.330 0.000 1.044 198 Y CB 2.016 40.640 38.460 0.274 0.000 1.230 198 Y HN 0.240 nan 8.280 nan 0.000 0.455 199 D N 2.971 123.703 120.400 0.553 0.000 2.348 199 D HA 0.131 4.771 4.640 -0.000 0.000 0.253 199 D C 0.203 176.785 176.300 0.470 0.000 1.161 199 D CA 0.171 54.450 54.000 0.465 0.000 0.876 199 D CB 1.227 42.134 40.800 0.179 0.000 1.160 199 D HN 0.651 nan 8.370 nan 0.000 0.459 200 M N 2.551 122.397 119.600 0.409 0.000 2.495 200 M HA 0.091 4.571 4.480 -0.000 0.000 0.237 200 M C 0.187 176.673 176.300 0.310 0.000 1.131 200 M CA 0.272 55.800 55.300 0.379 0.000 1.032 200 M CB 0.299 33.053 32.600 0.257 0.000 1.513 200 M HN 0.182 nan 8.290 nan 0.000 0.488 201 M N 1.475 121.246 119.600 0.284 0.000 2.537 201 M HA 0.473 4.953 4.480 -0.000 0.000 0.324 201 M C -2.393 173.980 176.300 0.121 0.000 1.187 201 M CA -2.627 52.769 55.300 0.161 0.000 0.993 201 M CB 0.986 33.708 32.600 0.203 0.000 1.666 201 M HN -0.230 nan 8.290 nan 0.000 0.461 202 P HA 0.243 nan 4.420 nan 0.000 0.275 202 P C -0.823 176.287 177.300 -0.316 0.000 1.228 202 P CA -0.351 62.502 63.100 -0.412 0.000 0.786 202 P CB 0.429 31.371 31.700 -1.263 0.000 0.927 203 A N 4.911 127.558 122.820 -0.288 0.000 2.466 203 A HA 0.308 4.628 4.320 -0.000 0.000 0.238 203 A C -1.709 175.786 177.584 -0.149 0.000 1.074 203 A CA -0.933 50.785 52.037 -0.533 0.000 0.774 203 A CB -1.448 17.416 19.000 -0.228 0.000 1.015 203 A HN 0.484 nan 8.150 nan 0.000 0.498 204 P HA 0.419 nan 4.420 nan 0.000 0.268 204 P C 0.428 177.808 177.300 0.132 0.000 1.208 204 P CA 1.141 64.289 63.100 0.081 0.000 0.777 204 P CB 0.767 32.495 31.700 0.047 0.000 0.875 205 G N 2.233 111.125 108.800 0.154 0.000 2.315 205 G HA2 0.041 4.001 3.960 -0.000 0.000 0.296 205 G HA3 0.041 4.001 3.960 -0.000 0.000 0.296 205 G C -0.847 174.077 174.900 0.041 0.000 1.289 205 G CA 0.072 45.232 45.100 0.100 0.000 0.996 205 G HN 0.546 nan 8.290 nan 0.000 0.487 206 D N -0.891 119.508 120.400 -0.002 0.000 2.479 206 D HA 0.336 4.976 4.640 -0.000 0.000 0.218 206 D C 0.410 176.687 176.300 -0.039 0.000 1.177 206 D CA -0.045 53.887 54.000 -0.114 0.000 0.830 206 D CB 0.751 41.497 40.800 -0.091 0.000 1.014 206 D HN 0.318 nan 8.370 nan 0.000 0.503 207 K N 0.914 121.382 120.400 0.112 0.000 2.668 207 K HA 0.216 4.536 4.320 -0.000 0.000 0.246 207 K C -1.659 175.120 176.600 0.298 0.000 0.976 207 K CA -0.757 55.628 56.287 0.163 0.000 0.902 207 K CB 0.952 33.503 32.500 0.084 0.000 1.172 207 K HN 0.036 nan 8.250 nan 0.000 0.452 208 F N 3.292 123.381 119.950 0.230 0.000 2.467 208 F HA 0.164 4.691 4.527 -0.000 0.000 0.362 208 F C 0.382 176.212 175.800 0.050 0.000 1.090 208 F CA -0.535 57.545 58.000 0.134 0.000 1.202 208 F CB 0.579 39.633 39.000 0.091 0.000 1.113 208 F HN 0.353 nan 8.300 nan 0.000 0.541 209 D N 6.055 126.123 120.400 -0.553 0.000 2.467 209 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 209 D C 0.679 176.456 176.300 -0.870 0.000 1.103 209 D CA -0.035 53.667 54.000 -0.497 0.000 0.886 209 D CB 0.983 41.635 40.800 -0.246 0.000 1.025 209 D HN 0.770 nan 8.370 nan 0.000 0.514 210 Q N 1.427 120.747 119.800 -0.801 0.000 2.061 210 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 210 Q C 1.767 177.488 176.000 -0.465 0.000 0.984 210 Q CA 1.447 56.887 55.803 -0.606 0.000 0.846 210 Q CB -0.067 28.568 28.738 -0.171 0.000 0.902 210 Q HN 0.431 nan 8.270 nan 0.000 0.421 211 S N 0.645 115.991 115.700 -0.589 0.000 2.359 211 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 211 S C 1.927 176.330 174.600 -0.328 0.000 1.035 211 S CA 1.602 59.384 58.200 -0.697 0.000 1.018 211 S CB -0.116 62.750 63.200 -0.557 0.000 0.876 211 S HN 0.269 nan 8.310 nan 0.000 0.448 212 K N -1.084 119.154 120.400 -0.271 0.000 2.097 212 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 212 K C 2.079 178.530 176.600 -0.248 0.000 1.049 212 K CA 1.567 57.725 56.287 -0.215 0.000 0.933 212 K CB -0.375 32.038 32.500 -0.146 0.000 0.717 212 K HN 0.572 nan 8.250 nan 0.000 0.442 213 Y N 1.298 121.392 120.300 -0.343 0.000 2.133 213 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 213 Y C 1.689 177.393 175.900 -0.325 0.000 1.134 213 Y CA 1.435 59.393 58.100 -0.238 0.000 1.133 213 Y CB -0.211 38.185 38.460 -0.107 0.000 0.987 213 Y HN -0.032 nan 8.280 nan 0.000 0.502 214 L N 0.192 121.225 121.223 -0.317 0.000 2.353 214 L HA -0.240 4.100 4.340 -0.000 0.000 0.220 214 L C 2.563 178.938 176.870 -0.824 0.000 1.133 214 L CA 1.272 55.886 54.840 -0.378 0.000 0.798 214 L CB -0.525 41.593 42.059 0.099 0.000 0.922 214 L HN 0.414 nan 8.230 nan 0.000 0.445 215 M N 0.508 119.421 119.600 -1.144 0.000 2.346 215 M HA -0.244 4.236 4.480 -0.000 0.000 0.263 215 M C 2.325 178.115 176.300 -0.850 0.000 1.064 215 M CA 1.518 55.908 55.300 -1.516 0.000 1.083 215 M CB -0.060 32.004 32.600 -0.894 0.000 1.399 215 M HN 0.381 nan 8.290 nan 0.000 0.435 216 M N -1.671 117.466 119.600 -0.772 0.000 2.435 216 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 216 M C 0.671 176.650 176.300 -0.535 0.000 1.065 216 M CA 1.667 56.579 55.300 -0.647 0.000 1.076 216 M CB -1.046 31.073 32.600 -0.802 0.000 1.403 216 M HN 0.257 nan 8.290 nan 0.000 0.454 217 Y N 1.728 121.778 120.300 -0.417 0.000 2.466 217 Y HA 0.038 4.588 4.550 -0.000 0.000 0.272 217 Y C 1.962 177.781 175.900 -0.134 0.000 1.169 217 Y CA -0.130 57.814 58.100 -0.260 0.000 1.285 217 Y CB -0.353 38.017 38.460 -0.149 0.000 1.078 217 Y HN 0.521 nan 8.280 nan 0.000 0.523 218 N N 0.460 119.147 118.700 -0.020 0.000 2.519 218 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 218 N C 0.756 176.265 175.510 -0.002 0.000 1.062 218 N CA 1.608 54.683 53.050 0.041 0.000 0.910 218 N CB -0.653 37.852 38.487 0.031 0.000 0.958 218 N HN 0.451 nan 8.380 nan 0.000 0.445 219 D N -0.393 119.988 120.400 -0.032 0.000 2.363 219 D HA -0.134 4.506 4.640 -0.000 0.000 0.220 219 D C 0.273 176.554 176.300 -0.031 0.000 0.994 219 D CA 0.026 54.001 54.000 -0.042 0.000 0.890 219 D CB -0.971 39.779 40.800 -0.083 0.000 0.906 219 D HN 0.413 nan 8.370 nan 0.000 0.530 220 N N -0.107 118.581 118.700 -0.021 0.000 2.725 220 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 220 N C -0.604 174.875 175.510 -0.052 0.000 1.103 220 N CA 0.399 53.425 53.050 -0.040 0.000 0.707 220 N CB -0.727 37.733 38.487 -0.044 0.000 1.043 220 N HN 0.202 nan 8.380 nan 0.000 0.553 221 K N 1.550 121.902 120.400 -0.080 0.000 2.484 221 K HA 0.053 4.372 4.320 -0.000 0.000 0.280 221 K C 0.082 176.625 176.600 -0.095 0.000 1.013 221 K CA 0.597 56.800 56.287 -0.140 0.000 1.029 221 K CB 0.514 32.832 32.500 -0.304 0.000 0.902 221 K HN 0.264 nan 8.250 nan 0.000 0.481 222 T N 0.583 115.097 114.554 -0.065 0.000 2.942 222 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 222 T C -0.275 174.437 174.700 0.020 0.000 1.044 222 T CA -0.488 61.602 62.100 -0.018 0.000 1.023 222 T CB 1.378 70.243 68.868 -0.005 0.000 1.123 222 T HN 0.578 nan 8.240 nan 0.000 0.512 223 V N -1.807 118.143 119.914 0.059 0.000 3.159 223 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 223 V C -1.313 174.832 176.094 0.084 0.000 1.190 223 V CA -1.250 61.113 62.300 0.105 0.000 1.037 223 V CB 1.816 33.756 31.823 0.194 0.000 1.060 223 V HN 0.985 nan 8.190 nan 0.000 0.437 224 D N 1.693 122.145 120.400 0.086 0.000 2.374 224 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 224 D C 1.536 177.895 176.300 0.098 0.000 1.229 224 D CA 0.708 54.752 54.000 0.073 0.000 0.895 224 D CB 1.351 42.189 40.800 0.062 0.000 1.046 224 D HN 0.924 nan 8.370 nan 0.000 0.498 225 S N 3.757 119.526 115.700 0.114 0.000 2.402 225 S HA -0.308 4.161 4.470 -0.000 0.000 0.233 225 S C 1.780 176.450 174.600 0.117 0.000 1.030 225 S CA 1.053 59.330 58.200 0.128 0.000 1.003 225 S CB -0.243 63.062 63.200 0.174 0.000 0.813 225 S HN 0.574 nan 8.310 nan 0.000 0.477 226 K N 1.218 121.709 120.400 0.151 0.000 2.288 226 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 226 K C 1.761 178.394 176.600 0.056 0.000 1.048 226 K CA 1.356 57.709 56.287 0.110 0.000 0.956 226 K CB -0.104 32.498 32.500 0.169 0.000 0.746 226 K HN 0.629 nan 8.250 nan 0.000 0.461 227 S N -0.997 114.737 115.700 0.058 0.000 2.632 227 S HA 0.112 4.582 4.470 -0.000 0.000 0.237 227 S C 0.333 174.953 174.600 0.033 0.000 1.037 227 S CA -0.623 57.600 58.200 0.037 0.000 1.009 227 S CB 0.380 63.604 63.200 0.040 0.000 0.974 227 S HN 0.031 nan 8.310 nan 0.000 0.544 228 V N 2.496 122.440 119.914 0.050 0.000 2.924 228 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 228 V C -0.578 175.514 176.094 -0.003 0.000 1.073 228 V CA 0.024 62.357 62.300 0.055 0.000 1.098 228 V CB 1.019 32.917 31.823 0.125 0.000 1.000 228 V HN 0.461 nan 8.190 nan 0.000 0.484 229 K N 6.043 126.424 120.400 -0.032 0.000 2.259 229 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 229 K C -1.263 175.224 176.600 -0.189 0.000 0.942 229 K CA -0.501 55.728 56.287 -0.096 0.000 0.816 229 K CB 2.218 34.675 32.500 -0.072 0.000 1.155 229 K HN 0.564 nan 8.250 nan 0.000 0.428 230 I N 1.818 122.231 120.570 -0.261 0.000 2.619 230 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 230 I C -0.966 174.964 176.117 -0.313 0.000 1.100 230 I CA -0.664 60.384 61.300 -0.420 0.000 1.043 230 I CB 2.372 40.034 38.000 -0.564 0.000 1.239 230 I HN 0.548 nan 8.210 nan 0.000 0.420 231 E N 5.171 125.199 120.200 -0.287 0.000 2.256 231 E HA 0.547 4.897 4.350 -0.000 0.000 0.268 231 E C -1.434 175.007 176.600 -0.264 0.000 0.877 231 E CA -0.811 55.462 56.400 -0.211 0.000 0.757 231 E CB 3.349 32.973 29.700 -0.125 0.000 1.183 231 E HN 0.165 nan 8.360 nan 0.000 0.418 232 V N 2.874 122.610 119.914 -0.296 0.000 2.370 232 V HA 0.245 4.365 4.120 -0.000 0.000 0.283 232 V C -0.966 174.850 176.094 -0.463 0.000 1.023 232 V CA -0.710 61.410 62.300 -0.300 0.000 0.857 232 V CB 0.914 32.621 31.823 -0.193 0.000 0.985 232 V HN 0.661 nan 8.190 nan 0.000 0.443 233 H N 5.102 123.847 119.070 -0.542 0.000 2.685 233 H HA 0.593 5.149 4.556 -0.000 0.000 0.307 233 H C -0.739 174.340 175.328 -0.416 0.000 1.017 233 H CA -0.554 55.166 56.048 -0.546 0.000 1.237 233 H CB 0.987 30.169 29.762 -0.967 0.000 1.409 233 H HN 0.305 nan 8.280 nan 0.000 0.488 234 L N 2.480 123.587 121.223 -0.193 0.000 2.330 234 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 234 L C 0.629 177.493 176.870 -0.009 0.000 1.013 234 L CA -0.644 54.080 54.840 -0.193 0.000 0.816 234 L CB 1.626 43.344 42.059 -0.567 0.000 1.287 234 L HN 0.733 nan 8.230 nan 0.000 0.435 235 T N -3.187 111.424 114.554 0.095 0.000 2.903 235 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 235 T C 0.179 175.014 174.700 0.224 0.000 1.093 235 T CA -0.049 62.140 62.100 0.147 0.000 1.002 235 T CB 1.855 70.787 68.868 0.105 0.000 1.127 235 T HN 0.648 nan 8.240 nan 0.000 0.488 236 T N -1.869 112.784 114.554 0.166 0.000 3.200 236 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 236 T C 0.990 175.731 174.700 0.069 0.000 1.009 236 T CA -0.672 61.492 62.100 0.107 0.000 0.907 236 T CB -0.297 68.599 68.868 0.048 0.000 1.120 236 T HN 0.694 nan 8.240 nan 0.000 0.534 237 K N 1.357 121.803 120.400 0.077 0.000 2.587 237 K HA -0.162 4.158 4.320 -0.000 0.000 0.196 237 K C 1.736 178.363 176.600 0.045 0.000 1.046 237 K CA 0.970 57.291 56.287 0.057 0.000 0.930 237 K CB -0.079 32.455 32.500 0.057 0.000 0.771 237 K HN 0.457 nan 8.250 nan 0.000 0.492 238 N N -0.386 118.341 118.700 0.045 0.000 2.765 238 N HA 0.034 4.774 4.740 -0.000 0.000 0.230 238 N C 0.437 175.961 175.510 0.024 0.000 1.022 238 N CA 1.231 54.302 53.050 0.036 0.000 1.106 238 N CB 1.190 39.703 38.487 0.043 0.000 1.527 238 N HN 0.137 nan 8.380 nan 0.000 0.507 239 G N 0.000 108.811 108.800 0.018 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.100 45.100 0.000 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925