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 2cw2_1_B DATA FIRST_RESID 5 DATA SEQUENCE GPFQCPPLPY VKNALEPHMS AETLTYHHDK HHQTYVDTLN SIAAENSTIA DATA SEQUENCE SKXTLEQIIK TETGKPFNQA AQVYNHTFFF NNLAPNGGGE PTGKIAELIT DATA SEQUENCE RDFGSFEKFK EDFSAAAVGH FGSGWVWLIA DDGKLKIVQG HDAGNPIRES DATA SEQUENCE KTPLMNIDVW EHAYYIDYRN ARAQYVKNYW NLVNWDFVND NVAKAGI 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.917 3.960 -0.071 0.000 0.244 5 G C 0.000 174.863 174.900 -0.061 0.000 0.946 5 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 6 P HA 0.179 nan 4.420 nan 0.000 0.222 6 P C 0.185 177.224 177.300 -0.434 0.000 1.153 6 P CA 0.548 63.414 63.100 -0.391 0.000 0.798 6 P CB 0.101 31.395 31.700 -0.678 0.000 0.796 7 F N 0.978 120.940 119.950 0.020 0.000 2.377 7 F HA 0.379 4.861 4.527 -0.075 0.000 0.328 7 F C 1.157 176.962 175.800 0.008 0.000 1.094 7 F CA -0.520 57.495 58.000 0.024 0.000 1.093 7 F CB 0.592 39.614 39.000 0.036 0.000 1.214 7 F HN -0.140 nan 8.300 nan 0.000 0.518 8 Q N 0.805 120.719 119.800 0.190 0.000 2.423 8 Q HA 0.554 4.852 4.340 -0.071 0.000 0.278 8 Q C -1.634 174.387 176.000 0.035 0.000 1.097 8 Q CA -1.038 54.812 55.803 0.078 0.000 0.809 8 Q CB 2.013 30.774 28.738 0.039 0.000 1.391 8 Q HN 0.699 nan 8.270 nan 0.000 0.428 9 C N 2.931 122.199 119.300 -0.055 0.000 2.239 9 C HA 0.556 4.973 4.460 -0.071 0.000 0.325 9 C C -2.202 172.733 174.990 -0.091 0.000 1.231 9 C CA -1.418 57.479 59.018 -0.201 0.000 1.652 9 C CB -0.379 27.146 27.740 -0.358 0.000 2.284 9 C HN 0.650 nan 8.230 nan 0.000 0.499 10 P HA 0.305 nan 4.420 nan 0.000 0.271 10 P C -2.493 174.860 177.300 0.089 0.000 1.218 10 P CA -0.672 62.452 63.100 0.040 0.000 0.780 10 P CB 0.023 31.762 31.700 0.066 0.000 0.901 11 P HA 0.068 nan 4.420 nan 0.000 0.272 11 P C -0.340 176.771 177.300 -0.315 0.000 1.230 11 P CA -0.333 62.696 63.100 -0.118 0.000 0.788 11 P CB 0.286 31.911 31.700 -0.125 0.000 0.949 12 L N 4.035 124.857 121.223 -0.667 0.000 2.483 12 L HA 0.093 4.390 4.340 -0.071 0.000 0.276 12 L C -1.321 175.133 176.870 -0.693 0.000 1.213 12 L CA -1.266 53.081 54.840 -0.822 0.000 0.843 12 L CB -0.647 40.839 42.059 -0.955 0.000 1.107 12 L HN 0.398 nan 8.230 nan 0.000 0.487 13 P HA 0.029 nan 4.420 nan 0.000 0.242 13 P C -1.620 175.392 177.300 -0.480 0.000 1.197 13 P CA 0.735 63.467 63.100 -0.612 0.000 0.765 13 P CB 0.026 31.446 31.700 -0.467 0.000 0.936 14 Y N -5.584 114.626 120.300 -0.149 0.000 2.689 14 Y HA 0.493 5.000 4.550 -0.072 0.000 0.333 14 Y C -0.274 175.548 175.900 -0.130 0.000 1.208 14 Y CA -2.144 55.886 58.100 -0.118 0.000 1.055 14 Y CB 0.168 38.567 38.460 -0.102 0.000 1.304 14 Y HN -0.486 nan 8.280 nan 0.000 0.455 15 V N 2.547 122.527 119.914 0.111 0.000 3.051 15 V HA 0.055 4.132 4.120 -0.071 0.000 0.306 15 V C 1.206 177.350 176.094 0.084 0.000 1.083 15 V CA -0.551 61.773 62.300 0.040 0.000 1.104 15 V CB 1.016 32.849 31.823 0.017 0.000 1.027 15 V HN 0.830 nan 8.190 nan 0.000 0.483 16 K N 2.660 123.075 120.400 0.025 0.000 2.211 16 K HA -0.134 4.144 4.320 -0.071 0.000 0.204 16 K C 1.289 177.915 176.600 0.044 0.000 1.047 16 K CA 1.520 57.826 56.287 0.033 0.000 0.935 16 K CB -0.353 32.149 32.500 0.003 0.000 0.728 16 K HN 0.846 nan 8.250 nan 0.000 0.452 17 N N -0.181 118.535 118.700 0.025 0.000 2.230 17 N HA 0.071 4.768 4.740 -0.071 0.000 0.202 17 N C 1.142 176.645 175.510 -0.013 0.000 1.119 17 N CA 0.486 53.542 53.050 0.010 0.000 0.851 17 N CB 0.195 38.683 38.487 0.003 0.000 0.990 17 N HN -0.050 nan 8.380 nan 0.000 0.497 18 A N 0.551 123.361 122.820 -0.017 0.000 2.070 18 A HA 0.043 4.320 4.320 -0.071 0.000 0.220 18 A C 1.850 179.351 177.584 -0.138 0.000 1.159 18 A CA 0.772 52.766 52.037 -0.072 0.000 0.656 18 A CB -0.415 18.545 19.000 -0.067 0.000 0.800 18 A HN 0.356 nan 8.150 nan 0.000 0.453 19 L N -0.412 120.734 121.223 -0.128 0.000 2.640 19 L HA 0.135 4.432 4.340 -0.071 0.000 0.230 19 L C 0.054 176.913 176.870 -0.018 0.000 1.123 19 L CA -0.322 54.456 54.840 -0.102 0.000 0.900 19 L CB -0.188 41.799 42.059 -0.119 0.000 1.146 19 L HN 0.319 nan 8.230 nan 0.000 0.484 20 E N 2.195 122.369 120.200 -0.044 0.000 2.398 20 E HA 0.033 4.340 4.350 -0.071 0.000 0.263 20 E C -1.468 175.013 176.600 -0.197 0.000 1.046 20 E CA -1.092 55.261 56.400 -0.078 0.000 0.908 20 E CB 0.706 30.375 29.700 -0.051 0.000 0.963 20 E HN 0.027 nan 8.360 nan 0.000 0.431 21 P HA 0.010 nan 4.420 nan 0.000 0.255 21 P C 0.619 177.843 177.300 -0.127 0.000 1.248 21 P CA 0.561 63.535 63.100 -0.211 0.000 0.807 21 P CB 0.263 31.846 31.700 -0.195 0.000 1.150 22 H N -0.452 118.677 119.070 0.098 0.000 2.387 22 H HA 0.126 4.639 4.556 -0.072 0.000 0.299 22 H C 1.032 176.525 175.328 0.275 0.000 1.090 22 H CA 0.929 57.092 56.048 0.190 0.000 1.332 22 H CB 0.021 29.859 29.762 0.126 0.000 1.386 22 H HN 0.242 nan 8.280 nan 0.000 0.516 23 M N 0.956 120.729 119.600 0.290 0.000 2.326 23 M HA 0.261 4.698 4.480 -0.071 0.000 0.292 23 M C -0.544 175.857 176.300 0.168 0.000 1.081 23 M CA -0.537 54.938 55.300 0.292 0.000 0.919 23 M CB 1.891 34.686 32.600 0.326 0.000 1.634 23 M HN 0.065 nan 8.290 nan 0.000 0.451 24 S N 3.084 118.878 115.700 0.156 0.000 2.632 24 S HA 0.587 5.015 4.470 -0.071 0.000 0.271 24 S C 1.038 175.708 174.600 0.117 0.000 1.260 24 S CA -0.136 58.123 58.200 0.099 0.000 1.010 24 S CB 1.517 64.762 63.200 0.075 0.000 0.965 24 S HN 0.849 nan 8.310 nan 0.000 0.534 25 A N 0.831 123.699 122.820 0.080 0.000 1.917 25 A HA -0.168 4.109 4.320 -0.071 0.000 0.219 25 A C 2.114 179.763 177.584 0.109 0.000 1.182 25 A CA 1.928 54.011 52.037 0.077 0.000 0.633 25 A CB -1.231 17.795 19.000 0.044 0.000 0.819 25 A HN 1.014 nan 8.150 nan 0.000 0.448 26 E N -1.078 119.200 120.200 0.130 0.000 2.077 26 E HA -0.161 4.146 4.350 -0.071 0.000 0.193 26 E C 2.001 178.783 176.600 0.304 0.000 0.989 26 E CA 1.586 58.109 56.400 0.204 0.000 0.800 26 E CB -0.143 29.677 29.700 0.201 0.000 0.746 26 E HN 0.560 nan 8.360 nan 0.000 0.452 27 T N 1.291 116.001 114.554 0.262 0.000 2.746 27 T HA -0.112 4.195 4.350 -0.071 0.000 0.267 27 T C 1.839 176.765 174.700 0.377 0.000 1.039 27 T CA 0.926 63.221 62.100 0.325 0.000 1.142 27 T CB -0.140 68.912 68.868 0.307 0.000 0.866 27 T HN 0.159 nan 8.240 nan 0.000 0.444 28 L N 0.613 122.007 121.223 0.285 0.000 2.083 28 L HA -0.131 4.166 4.340 -0.071 0.000 0.209 28 L C 2.843 179.809 176.870 0.160 0.000 1.083 28 L CA 1.183 56.152 54.840 0.215 0.000 0.752 28 L CB -0.908 41.221 42.059 0.115 0.000 0.899 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 T N -1.285 113.342 114.554 0.123 0.000 2.643 29 T HA -0.204 4.103 4.350 -0.071 0.000 0.264 29 T C 1.717 176.416 174.700 -0.002 0.000 1.045 29 T CA 1.471 63.576 62.100 0.010 0.000 1.155 29 T CB -0.356 68.457 68.868 -0.092 0.000 0.863 29 T HN 0.176 nan 8.240 nan 0.000 0.420 30 Y N 0.546 120.935 120.300 0.149 0.000 2.114 30 Y HA -0.135 4.367 4.550 -0.079 0.000 0.284 30 Y C 2.586 178.671 175.900 0.310 0.000 1.143 30 Y CA 1.473 59.670 58.100 0.160 0.000 1.135 30 Y CB -0.697 37.853 38.460 0.149 0.000 0.980 30 Y HN 0.434 nan 8.280 nan 0.000 0.499 31 H N -1.829 117.503 119.070 0.436 0.000 2.319 31 H HA -0.230 4.280 4.556 -0.077 0.000 0.299 31 H C 2.410 178.009 175.328 0.453 0.000 1.092 31 H CA 1.560 57.879 56.048 0.452 0.000 1.302 31 H CB 0.005 30.150 29.762 0.638 0.000 1.373 31 H HN 0.362 nan 8.280 nan 0.000 0.497 32 H N -0.093 119.176 119.070 0.332 0.000 2.320 32 H HA -0.069 4.449 4.556 -0.063 0.000 0.309 32 H C 1.318 176.694 175.328 0.080 0.000 1.057 32 H CA 1.276 57.411 56.048 0.145 0.000 1.374 32 H CB 0.248 29.833 29.762 -0.295 0.000 1.421 32 H HN 0.415 nan 8.280 nan 0.000 0.532 33 D N 0.345 120.764 120.400 0.032 0.000 2.224 33 D HA -0.078 4.520 4.640 -0.071 0.000 0.205 33 D C 1.891 178.105 176.300 -0.144 0.000 0.965 33 D CA 0.780 54.729 54.000 -0.085 0.000 0.852 33 D CB 0.350 41.114 40.800 -0.059 0.000 0.947 33 D HN 0.275 nan 8.370 nan 0.000 0.494 34 K N -0.405 119.931 120.400 -0.108 0.000 2.230 34 K HA 0.109 4.386 4.320 -0.071 0.000 0.219 34 K C 2.080 178.533 176.600 -0.245 0.000 1.033 34 K CA 0.300 56.480 56.287 -0.179 0.000 0.937 34 K CB -0.903 31.499 32.500 -0.163 0.000 1.018 34 K HN 0.207 nan 8.250 nan 0.000 0.463 35 H N 0.665 119.635 119.070 -0.165 0.000 2.265 35 H HA -0.157 4.374 4.556 -0.041 0.000 0.295 35 H C 2.271 177.403 175.328 -0.326 0.000 1.084 35 H CA 1.988 57.814 56.048 -0.370 0.000 1.261 35 H CB -0.340 29.154 29.762 -0.446 0.000 1.360 35 H HN 0.445 nan 8.280 nan 0.000 0.487 36 H N 0.276 119.283 119.070 -0.105 0.000 2.321 36 H HA -0.158 4.354 4.556 -0.074 0.000 0.300 36 H C 2.561 177.844 175.328 -0.075 0.000 1.087 36 H CA 1.213 57.234 56.048 -0.046 0.000 1.319 36 H CB 0.388 30.161 29.762 0.019 0.000 1.379 36 H HN 0.175 nan 8.280 nan 0.000 0.501 37 Q N 0.230 119.926 119.800 -0.174 0.000 2.135 37 Q HA -0.111 4.186 4.340 -0.071 0.000 0.204 37 Q C 2.190 178.116 176.000 -0.124 0.000 0.981 37 Q CA 2.287 57.961 55.803 -0.215 0.000 0.856 37 Q CB -0.340 28.258 28.738 -0.234 0.000 0.902 37 Q HN 0.362 nan 8.270 nan 0.000 0.425 38 T N -0.194 114.261 114.554 -0.166 0.000 2.857 38 T HA -0.101 4.206 4.350 -0.071 0.000 0.266 38 T C 1.056 175.686 174.700 -0.117 0.000 1.048 38 T CA 1.176 63.167 62.100 -0.181 0.000 1.139 38 T CB -0.397 68.300 68.868 -0.284 0.000 0.874 38 T HN 0.306 nan 8.240 nan 0.000 0.455 39 Y N 1.305 121.585 120.300 -0.034 0.000 2.114 39 Y HA -0.152 4.371 4.550 -0.045 0.000 0.282 39 Y C 2.589 178.479 175.900 -0.015 0.000 1.165 39 Y CA 0.289 58.383 58.100 -0.012 0.000 1.148 39 Y CB -1.225 37.248 38.460 0.022 0.000 0.972 39 Y HN 0.009 nan 8.280 nan 0.000 0.504 40 V N 0.256 120.256 119.914 0.144 0.000 2.295 40 V HA -0.300 3.777 4.120 -0.071 0.000 0.246 40 V C 2.353 178.492 176.094 0.075 0.000 1.049 40 V CA 2.192 64.543 62.300 0.084 0.000 1.024 40 V CB -0.660 31.182 31.823 0.031 0.000 0.648 40 V HN 0.465 nan 8.190 nan 0.000 0.447 41 D N -0.027 120.392 120.400 0.032 0.000 2.104 41 D HA -0.200 4.397 4.640 -0.071 0.000 0.194 41 D C 2.060 178.384 176.300 0.040 0.000 0.994 41 D CA 2.269 56.283 54.000 0.023 0.000 0.830 41 D CB -0.017 40.772 40.800 -0.018 0.000 0.959 41 D HN 0.461 nan 8.370 nan 0.000 0.452 42 T N 1.155 115.731 114.554 0.037 0.000 2.746 42 T HA -0.149 4.158 4.350 -0.071 0.000 0.267 42 T C 1.893 176.631 174.700 0.065 0.000 1.039 42 T CA 0.807 62.935 62.100 0.047 0.000 1.142 42 T CB -0.332 68.566 68.868 0.050 0.000 0.866 42 T HN 0.083 nan 8.240 nan 0.000 0.444 43 L N 2.038 123.301 121.223 0.065 0.000 2.046 43 L HA -0.042 4.255 4.340 -0.071 0.000 0.208 43 L C 1.972 178.928 176.870 0.143 0.000 1.077 43 L CA 1.641 56.507 54.840 0.043 0.000 0.747 43 L CB -0.874 41.126 42.059 -0.099 0.000 0.896 43 L HN 0.099 nan 8.230 nan 0.000 0.432 44 N N -0.750 118.056 118.700 0.177 0.000 2.104 44 N HA -0.153 4.544 4.740 -0.071 0.000 0.190 44 N C 1.920 177.499 175.510 0.117 0.000 1.024 44 N CA 1.548 54.711 53.050 0.189 0.000 0.853 44 N CB -0.369 38.205 38.487 0.144 0.000 1.008 44 N HN 0.346 nan 8.380 nan 0.000 0.424 45 S N 0.939 116.688 115.700 0.082 0.000 2.368 45 S HA 0.025 4.452 4.470 -0.071 0.000 0.225 45 S C 2.084 176.724 174.600 0.065 0.000 1.030 45 S CA 0.563 58.798 58.200 0.059 0.000 0.999 45 S CB -0.113 63.112 63.200 0.042 0.000 0.844 45 S HN 0.279 nan 8.310 nan 0.000 0.459 46 I N 1.575 122.190 120.570 0.076 0.000 2.226 46 I HA -0.203 3.924 4.170 -0.071 0.000 0.245 46 I C 2.660 178.833 176.117 0.094 0.000 1.100 46 I CA 1.026 62.372 61.300 0.076 0.000 1.374 46 I CB -0.464 37.580 38.000 0.073 0.000 1.057 46 I HN 0.262 nan 8.210 nan 0.000 0.413 47 A N 0.802 123.702 122.820 0.134 0.000 1.940 47 A HA -0.186 4.091 4.320 -0.071 0.000 0.219 47 A C 2.516 180.152 177.584 0.087 0.000 1.176 47 A CA 1.796 53.922 52.037 0.148 0.000 0.631 47 A CB -0.775 18.364 19.000 0.233 0.000 0.814 47 A HN 0.440 nan 8.150 nan 0.000 0.446 48 A N -0.997 121.865 122.820 0.070 0.000 2.070 48 A HA -0.141 4.136 4.320 -0.071 0.000 0.220 48 A C 1.891 179.498 177.584 0.039 0.000 1.159 48 A CA 1.756 53.820 52.037 0.044 0.000 0.656 48 A CB -0.301 18.721 19.000 0.037 0.000 0.800 48 A HN 0.648 nan 8.150 nan 0.000 0.453 49 E N -1.343 118.885 120.200 0.046 0.000 2.489 49 E HA 0.035 4.343 4.350 -0.071 0.000 0.204 49 E C -0.350 176.276 176.600 0.042 0.000 1.006 49 E CA -0.228 56.196 56.400 0.039 0.000 0.936 49 E CB 0.274 29.997 29.700 0.038 0.000 1.002 49 E HN 0.421 nan 8.360 nan 0.000 0.488 50 N N 0.412 119.144 118.700 0.053 0.000 2.664 50 N HA 0.013 4.710 4.740 -0.071 0.000 0.257 50 N C 0.373 175.919 175.510 0.060 0.000 1.108 50 N CA 0.093 53.177 53.050 0.056 0.000 0.822 50 N CB 1.308 39.834 38.487 0.066 0.000 1.199 50 N HN -0.001 nan 8.380 nan 0.000 0.529 51 S N 1.072 116.799 115.700 0.045 0.000 2.419 51 S HA -0.132 4.295 4.470 -0.071 0.000 0.235 51 S C 1.583 176.212 174.600 0.048 0.000 1.019 51 S CA 1.392 59.616 58.200 0.040 0.000 0.982 51 S CB -0.208 63.008 63.200 0.027 0.000 0.789 51 S HN 0.438 nan 8.310 nan 0.000 0.490 52 T N 2.678 117.263 114.554 0.053 0.000 2.674 52 T HA 0.122 4.429 4.350 -0.071 0.000 0.265 52 T C 1.709 176.460 174.700 0.085 0.000 1.039 52 T CA 1.493 63.628 62.100 0.058 0.000 1.150 52 T CB -0.448 68.452 68.868 0.053 0.000 0.864 52 T HN 0.382 nan 8.240 nan 0.000 0.427 53 I N 1.220 121.852 120.570 0.102 0.000 2.226 53 I HA -0.200 3.927 4.170 -0.071 0.000 0.245 53 I C 2.847 179.098 176.117 0.223 0.000 1.100 53 I CA 1.132 62.524 61.300 0.155 0.000 1.374 53 I CB -0.449 37.636 38.000 0.141 0.000 1.057 53 I HN 0.201 nan 8.210 nan 0.000 0.413 54 A N 0.442 123.356 122.820 0.156 0.000 2.076 54 A HA -0.213 4.064 4.320 -0.071 0.000 0.220 54 A C 2.377 179.975 177.584 0.024 0.000 1.160 54 A CA 1.992 54.084 52.037 0.090 0.000 0.653 54 A CB -0.659 18.364 19.000 0.039 0.000 0.801 54 A HN 0.558 nan 8.150 nan 0.000 0.455 55 S N -1.253 114.480 115.700 0.055 0.000 2.522 55 S HA 0.120 4.548 4.470 -0.071 0.000 0.227 55 S C 0.801 175.434 174.600 0.055 0.000 0.986 55 S CA 0.275 58.495 58.200 0.033 0.000 0.929 55 S CB -0.020 63.201 63.200 0.035 0.000 0.769 55 S HN 0.538 nan 8.310 nan 0.000 0.529 59 L N 1.370 122.763 121.223 0.284 0.000 2.013 59 L HA -0.060 4.237 4.340 -0.071 0.000 0.212 59 L C 2.390 179.285 176.870 0.042 0.000 1.073 59 L CA 1.985 56.887 54.840 0.103 0.000 0.753 59 L CB -0.899 41.251 42.059 0.152 0.000 0.890 59 L HN 0.748 nan 8.230 nan 0.000 0.432 60 E N -1.355 118.887 120.200 0.069 0.000 2.150 60 E HA -0.233 4.074 4.350 -0.071 0.000 0.193 60 E C 2.126 178.719 176.600 -0.011 0.000 0.985 60 E CA 0.837 57.222 56.400 -0.025 0.000 0.814 60 E CB -0.059 29.641 29.700 0.001 0.000 0.752 60 E HN 0.602 nan 8.360 nan 0.000 0.466 61 Q N 0.311 120.134 119.800 0.039 0.000 2.119 61 Q HA -0.120 4.177 4.340 -0.071 0.000 0.201 61 Q C 2.146 178.174 176.000 0.048 0.000 0.972 61 Q CA 1.031 56.860 55.803 0.043 0.000 0.847 61 Q CB 0.001 28.778 28.738 0.065 0.000 0.903 61 Q HN 0.330 nan 8.270 nan 0.000 0.433 62 I N 0.071 120.673 120.570 0.052 0.000 2.353 62 I HA -0.242 3.885 4.170 -0.071 0.000 0.248 62 I C 1.980 178.159 176.117 0.103 0.000 1.119 62 I CA 0.904 62.239 61.300 0.059 0.000 1.417 62 I CB -0.159 37.845 38.000 0.007 0.000 1.078 62 I HN 0.186 nan 8.210 nan 0.000 0.421 63 I N 0.734 121.320 120.570 0.026 0.000 2.208 63 I HA -0.298 3.829 4.170 -0.071 0.000 0.245 63 I C 2.469 178.680 176.117 0.157 0.000 1.097 63 I CA 1.547 62.897 61.300 0.083 0.000 1.363 63 I CB -0.320 37.580 38.000 -0.166 0.000 1.051 63 I HN 0.155 nan 8.210 nan 0.000 0.413 64 K N -0.405 120.017 120.400 0.037 0.000 2.116 64 K HA -0.010 4.268 4.320 -0.071 0.000 0.203 64 K C 1.564 178.165 176.600 0.001 0.000 1.052 64 K CA 1.424 57.710 56.287 -0.000 0.000 0.952 64 K CB 0.057 32.543 32.500 -0.023 0.000 0.729 64 K HN 0.267 nan 8.250 nan 0.000 0.446 65 T N 0.005 114.576 114.554 0.028 0.000 2.975 65 T HA 0.109 4.416 4.350 -0.071 0.000 0.261 65 T C 0.208 174.923 174.700 0.025 0.000 0.984 65 T CA -0.119 61.989 62.100 0.013 0.000 0.911 65 T CB 0.742 69.621 68.868 0.018 0.000 1.127 65 T HN -0.009 nan 8.240 nan 0.000 0.514 66 E N 2.402 122.650 120.200 0.080 0.000 2.359 66 E HA 0.527 4.834 4.350 -0.071 0.000 0.255 66 E C 0.281 176.921 176.600 0.067 0.000 1.191 66 E CA 0.040 56.501 56.400 0.102 0.000 0.952 66 E CB 1.202 30.995 29.700 0.155 0.000 1.152 66 E HN 0.401 nan 8.360 nan 0.000 0.496 67 T N -3.656 110.953 114.554 0.092 0.000 2.841 67 T HA 0.631 4.938 4.350 -0.071 0.000 0.296 67 T C 0.636 175.410 174.700 0.123 0.000 1.166 67 T CA -0.217 61.906 62.100 0.038 0.000 1.007 67 T CB 1.619 70.488 68.868 0.001 0.000 1.253 67 T HN 0.626 nan 8.240 nan 0.000 0.511 68 G N 1.592 110.453 108.800 0.102 0.000 2.582 68 G HA2 -0.371 3.546 3.960 -0.071 0.000 0.288 68 G HA3 -0.371 3.546 3.960 -0.071 0.000 0.288 68 G C 0.751 175.758 174.900 0.178 0.000 1.247 68 G CA 1.018 46.192 45.100 0.123 0.000 0.972 68 G HN 1.158 nan 8.290 nan 0.000 0.557 69 K N 1.175 121.654 120.400 0.132 0.000 2.057 69 K HA -0.020 4.257 4.320 -0.071 0.000 0.207 69 K C 0.076 176.739 176.600 0.105 0.000 1.049 69 K CA 2.064 58.425 56.287 0.123 0.000 0.931 69 K CB -0.816 31.742 32.500 0.097 0.000 0.714 69 K HN 0.373 nan 8.250 nan 0.000 0.440 70 P HA -0.157 nan 4.420 nan 0.000 0.215 70 P C 1.027 178.354 177.300 0.044 0.000 1.153 70 P CA 1.038 64.172 63.100 0.057 0.000 0.853 70 P CB -0.091 31.651 31.700 0.072 0.000 0.788 71 F N 0.878 120.822 119.950 -0.010 0.000 2.102 71 F HA -0.204 4.282 4.527 -0.068 0.000 0.298 71 F C 1.793 177.578 175.800 -0.026 0.000 1.105 71 F CA 1.631 59.616 58.000 -0.026 0.000 1.239 71 F CB -0.943 38.050 39.000 -0.013 0.000 0.991 71 F HN -0.186 nan 8.300 nan 0.000 0.474 72 N N 0.533 119.198 118.700 -0.059 0.000 2.166 72 N HA -0.189 4.508 4.740 -0.071 0.000 0.186 72 N C 1.820 177.180 175.510 -0.250 0.000 1.019 72 N CA 1.711 54.675 53.050 -0.144 0.000 0.856 72 N CB -0.548 38.021 38.487 0.137 0.000 0.993 72 N HN 0.555 nan 8.380 nan 0.000 0.426 73 Q N 0.202 119.915 119.800 -0.145 0.000 2.049 73 Q HA 0.112 4.409 4.340 -0.071 0.000 0.198 73 Q C 2.152 177.999 176.000 -0.255 0.000 0.971 73 Q CA 1.314 57.038 55.803 -0.132 0.000 0.833 73 Q CB -0.115 28.623 28.738 -0.001 0.000 0.896 73 Q HN 0.371 nan 8.270 nan 0.000 0.434 74 A N 1.157 123.797 122.820 -0.300 0.000 1.902 74 A HA -0.159 4.118 4.320 -0.071 0.000 0.217 74 A C 2.282 179.675 177.584 -0.318 0.000 1.181 74 A CA 1.681 53.519 52.037 -0.331 0.000 0.623 74 A CB -0.871 17.942 19.000 -0.313 0.000 0.818 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 A N -1.143 121.370 122.820 -0.512 0.000 1.877 75 A HA -0.191 4.086 4.320 -0.071 0.000 0.216 75 A C 2.124 179.491 177.584 -0.363 0.000 1.186 75 A CA 1.661 53.386 52.037 -0.520 0.000 0.620 75 A CB -0.523 17.937 19.000 -0.900 0.000 0.822 75 A HN 0.498 nan 8.150 nan 0.000 0.443 76 Q N -0.216 119.325 119.800 -0.432 0.000 2.124 76 Q HA -0.115 4.182 4.340 -0.071 0.000 0.202 76 Q C 2.344 178.216 176.000 -0.213 0.000 0.977 76 Q CA 1.542 57.062 55.803 -0.473 0.000 0.850 76 Q CB -0.762 27.256 28.738 -1.199 0.000 0.901 76 Q HN 0.507 nan 8.270 nan 0.000 0.429 77 V N 0.364 120.201 119.914 -0.129 0.000 2.255 77 V HA -0.294 3.784 4.120 -0.071 0.000 0.247 77 V C 2.099 178.297 176.094 0.173 0.000 1.051 77 V CA 2.088 64.473 62.300 0.141 0.000 1.018 77 V CB -0.874 31.005 31.823 0.093 0.000 0.641 77 V HN 0.321 nan 8.190 nan 0.000 0.445 78 Y N 1.661 121.938 120.300 -0.037 0.000 2.128 78 Y HA -0.277 4.230 4.550 -0.073 0.000 0.284 78 Y C 2.590 178.464 175.900 -0.044 0.000 1.154 78 Y CA 2.178 60.280 58.100 0.004 0.000 1.149 78 Y CB -0.251 38.176 38.460 -0.055 0.000 0.976 78 Y HN 0.303 nan 8.280 nan 0.000 0.505 79 N N -0.366 118.321 118.700 -0.021 0.000 2.104 79 N HA -0.195 4.502 4.740 -0.071 0.000 0.190 79 N C 1.510 176.672 175.510 -0.580 0.000 1.024 79 N CA 2.064 54.801 53.050 -0.521 0.000 0.853 79 N CB -0.693 36.972 38.487 -1.370 0.000 1.008 79 N HN 0.562 nan 8.380 nan 0.000 0.424 80 H N -0.453 118.379 119.070 -0.396 0.000 2.363 80 H HA 0.084 4.604 4.556 -0.060 0.000 0.301 80 H C 1.924 176.986 175.328 -0.443 0.000 1.074 80 H CA 1.608 57.314 56.048 -0.570 0.000 1.354 80 H CB -0.251 28.925 29.762 -0.977 0.000 1.397 80 H HN 0.125 nan 8.280 nan 0.000 0.516 81 T N 0.567 115.087 114.554 -0.057 0.000 2.684 81 T HA -0.213 4.094 4.350 -0.071 0.000 0.267 81 T C 1.722 176.416 174.700 -0.010 0.000 1.036 81 T CA 1.448 63.642 62.100 0.156 0.000 1.148 81 T CB -0.523 68.432 68.868 0.145 0.000 0.863 81 T HN 0.215 nan 8.240 nan 0.000 0.436 82 F N 0.855 120.678 119.950 -0.212 0.000 2.069 82 F HA -0.100 4.383 4.527 -0.074 0.000 0.298 82 F C 1.960 177.709 175.800 -0.085 0.000 1.113 82 F CA 1.304 59.241 58.000 -0.104 0.000 1.214 82 F CB -0.401 38.610 39.000 0.018 0.000 0.978 82 F HN 0.125 nan 8.300 nan 0.000 0.474 83 F N 0.205 120.143 119.950 -0.021 0.000 2.069 83 F HA -0.238 4.244 4.527 -0.075 0.000 0.298 83 F C 2.034 177.769 175.800 -0.109 0.000 1.113 83 F CA 1.690 59.649 58.000 -0.068 0.000 1.214 83 F CB -1.169 37.732 39.000 -0.165 0.000 0.978 83 F HN 0.005 nan 8.300 nan 0.000 0.474 84 F N 0.403 120.258 119.950 -0.158 0.000 2.171 84 F HA -0.202 4.279 4.527 -0.076 0.000 0.300 84 F C 2.141 177.765 175.800 -0.294 0.000 1.090 84 F CA 1.314 59.181 58.000 -0.221 0.000 1.293 84 F CB -0.808 38.144 39.000 -0.079 0.000 1.013 84 F HN 0.028 nan 8.300 nan 0.000 0.486 85 N N 0.087 118.583 118.700 -0.340 0.000 2.309 85 N HA -0.179 4.518 4.740 -0.071 0.000 0.182 85 N C 1.230 176.134 175.510 -1.009 0.000 1.018 85 N CA 0.684 53.260 53.050 -0.789 0.000 0.876 85 N CB -0.289 37.417 38.487 -1.302 0.000 0.972 85 N HN 0.240 nan 8.380 nan 0.000 0.434 86 N N -0.264 117.996 118.700 -0.734 0.000 2.515 86 N HA 0.072 4.769 4.740 -0.071 0.000 0.185 86 N C -0.764 174.574 175.510 -0.286 0.000 1.109 86 N CA 0.128 52.994 53.050 -0.307 0.000 0.903 86 N CB 0.309 38.822 38.487 0.043 0.000 0.969 86 N HN 0.089 nan 8.380 nan 0.000 0.450 87 L N 0.216 121.262 121.223 -0.295 0.000 2.342 87 L HA 0.806 5.103 4.340 -0.071 0.000 0.271 87 L C -0.671 176.071 176.870 -0.215 0.000 1.008 87 L CA -1.047 53.618 54.840 -0.293 0.000 0.818 87 L CB 2.009 43.891 42.059 -0.294 0.000 1.296 87 L HN -0.148 nan 8.230 nan 0.000 0.427 88 A N 2.512 125.157 122.820 -0.291 0.000 2.574 88 A HA 0.815 5.092 4.320 -0.071 0.000 0.297 88 A C -2.872 174.550 177.584 -0.271 0.000 1.062 88 A CA -1.272 50.613 52.037 -0.254 0.000 0.686 88 A CB 1.888 20.822 19.000 -0.110 0.000 1.285 88 A HN 0.391 nan 8.150 nan 0.000 0.403 89 P HA 0.245 nan 4.420 nan 0.000 0.276 89 P C -0.172 177.082 177.300 -0.077 0.000 1.235 89 P CA 0.432 63.438 63.100 -0.156 0.000 0.772 89 P CB 0.289 31.908 31.700 -0.135 0.000 0.871 90 N N -0.304 118.371 118.700 -0.042 0.000 2.850 90 N HA -0.132 4.565 4.740 -0.071 0.000 0.249 90 N C 0.783 176.282 175.510 -0.018 0.000 1.060 90 N CA 0.775 53.817 53.050 -0.014 0.000 0.825 90 N CB -1.451 37.034 38.487 -0.004 0.000 1.132 90 N HN 0.646 nan 8.380 nan 0.000 0.564 91 G N -0.660 108.102 108.800 -0.063 0.000 2.574 91 G HA2 0.705 4.622 3.960 -0.071 0.000 0.248 91 G HA3 0.705 4.622 3.960 -0.071 0.000 0.248 91 G C 0.715 175.580 174.900 -0.058 0.000 1.422 91 G CA 0.252 45.297 45.100 -0.092 0.000 1.051 91 G HN 0.781 nan 8.290 nan 0.000 0.560 92 G N -2.430 106.294 108.800 -0.127 0.000 2.741 92 G HA2 0.472 4.390 3.960 -0.071 0.000 0.222 92 G HA3 0.472 4.390 3.960 -0.071 0.000 0.222 92 G C 0.898 175.939 174.900 0.235 0.000 1.364 92 G CA 0.497 45.600 45.100 0.004 0.000 0.866 92 G HN 2.792 nan 8.290 nan 0.000 0.555 93 G N -1.181 107.782 108.800 0.271 0.000 2.698 93 G HA2 0.100 4.017 3.960 -0.071 0.000 0.233 93 G HA3 0.100 4.017 3.960 -0.071 0.000 0.233 93 G C -0.001 175.075 174.900 0.294 0.000 1.352 93 G CA 0.735 45.990 45.100 0.259 0.000 0.879 93 G HN 1.420 nan 8.290 nan 0.000 0.567 94 E N 2.029 122.232 120.200 0.004 0.000 2.354 94 E HA 0.332 4.639 4.350 -0.071 0.000 0.269 94 E C -1.707 174.429 176.600 -0.772 0.000 1.036 94 E CA -1.094 55.029 56.400 -0.462 0.000 0.876 94 E CB 0.951 30.479 29.700 -0.287 0.000 1.009 94 E HN 0.389 nan 8.360 nan 0.000 0.416 95 P HA -0.019 nan 4.420 nan 0.000 0.272 95 P C -0.429 176.372 177.300 -0.832 0.000 1.223 95 P CA -0.059 61.951 63.100 -1.817 0.000 0.784 95 P CB 0.926 31.355 31.700 -2.118 0.000 0.923 96 T N -2.780 111.440 114.554 -0.557 0.000 2.742 96 T HA 0.695 5.002 4.350 -0.071 0.000 0.282 96 T C 0.458 175.022 174.700 -0.227 0.000 1.025 96 T CA 0.008 61.924 62.100 -0.306 0.000 1.020 96 T CB 1.024 69.781 68.868 -0.185 0.000 1.317 96 T HN 0.754 nan 8.240 nan 0.000 0.538 97 G N 1.009 109.723 108.800 -0.143 0.000 2.601 97 G HA2 -0.241 3.676 3.960 -0.071 0.000 0.252 97 G HA3 -0.241 3.676 3.960 -0.071 0.000 0.252 97 G C 0.514 175.354 174.900 -0.101 0.000 1.294 97 G CA 0.700 45.742 45.100 -0.096 0.000 0.912 97 G HN 1.033 nan 8.290 nan 0.000 0.574 98 K N 0.425 120.784 120.400 -0.068 0.000 2.097 98 K HA 0.004 4.281 4.320 -0.071 0.000 0.206 98 K C 2.606 179.162 176.600 -0.073 0.000 1.049 98 K CA 2.430 58.683 56.287 -0.056 0.000 0.933 98 K CB -0.423 32.059 32.500 -0.030 0.000 0.717 98 K HN 0.811 nan 8.250 nan 0.000 0.442 99 I N -2.447 118.068 120.570 -0.093 0.000 2.315 99 I HA -0.124 4.003 4.170 -0.071 0.000 0.248 99 I C 2.032 178.026 176.117 -0.205 0.000 1.117 99 I CA 1.551 62.782 61.300 -0.114 0.000 1.404 99 I CB -0.883 37.072 38.000 -0.075 0.000 1.071 99 I HN 0.047 nan 8.210 nan 0.000 0.419 100 A N 1.693 124.343 122.820 -0.284 0.000 1.908 100 A HA -0.225 4.052 4.320 -0.071 0.000 0.218 100 A C 2.212 179.704 177.584 -0.153 0.000 1.181 100 A CA 2.114 53.972 52.037 -0.299 0.000 0.627 100 A CB -0.769 18.032 19.000 -0.332 0.000 0.818 100 A HN 0.643 nan 8.150 nan 0.000 0.445 101 E N -0.218 119.916 120.200 -0.110 0.000 2.072 101 E HA -0.124 4.184 4.350 -0.071 0.000 0.191 101 E C 1.949 178.528 176.600 -0.035 0.000 0.985 101 E CA 1.172 57.536 56.400 -0.061 0.000 0.801 101 E CB -0.288 29.383 29.700 -0.049 0.000 0.750 101 E HN 0.631 nan 8.360 nan 0.000 0.452 102 L N 0.585 121.786 121.223 -0.036 0.000 2.093 102 L HA -0.142 4.155 4.340 -0.071 0.000 0.208 102 L C 2.414 179.305 176.870 0.035 0.000 1.085 102 L CA 0.762 55.598 54.840 -0.005 0.000 0.755 102 L CB -0.264 41.795 42.059 0.000 0.000 0.904 102 L HN 0.156 nan 8.230 nan 0.000 0.435 103 I N -0.583 119.997 120.570 0.017 0.000 2.252 103 I HA -0.255 3.872 4.170 -0.071 0.000 0.245 103 I C 2.490 178.726 176.117 0.198 0.000 1.102 103 I CA 1.354 62.725 61.300 0.119 0.000 1.385 103 I CB -0.317 37.627 38.000 -0.092 0.000 1.064 103 I HN 0.223 nan 8.210 nan 0.000 0.414 104 T N 0.380 114.987 114.554 0.088 0.000 2.746 104 T HA -0.218 4.089 4.350 -0.071 0.000 0.267 104 T C 2.045 176.789 174.700 0.073 0.000 1.039 104 T CA 1.240 63.392 62.100 0.087 0.000 1.142 104 T CB -0.265 68.623 68.868 0.032 0.000 0.866 104 T HN 0.309 nan 8.240 nan 0.000 0.444 105 R N 0.950 121.473 120.500 0.039 0.000 2.073 105 R HA -0.127 4.170 4.340 -0.071 0.000 0.234 105 R C 1.236 177.523 176.300 -0.021 0.000 1.134 105 R CA 1.895 58.000 56.100 0.007 0.000 0.952 105 R CB -0.227 30.069 30.300 -0.007 0.000 0.850 105 R HN 0.249 nan 8.270 nan 0.000 0.433 106 D N -1.393 118.980 120.400 -0.046 0.000 2.367 106 D HA 0.034 4.631 4.640 -0.071 0.000 0.207 106 D C 0.449 176.434 176.300 -0.525 0.000 1.034 106 D CA 0.589 54.426 54.000 -0.271 0.000 0.861 106 D CB 0.368 40.961 40.800 -0.344 0.000 0.943 106 D HN 0.231 nan 8.370 nan 0.000 0.515 107 F N -1.339 118.661 119.950 0.084 0.000 2.871 107 F HA 0.302 4.787 4.527 -0.071 0.000 0.344 107 F C 1.882 177.737 175.800 0.092 0.000 1.078 107 F CA 0.178 58.253 58.000 0.124 0.000 1.149 107 F CB 1.142 40.276 39.000 0.222 0.000 1.087 107 F HN 0.003 nan 8.300 nan 0.000 0.557 108 G N 0.729 109.643 108.800 0.191 0.000 2.579 108 G HA2 -0.245 3.672 3.960 -0.071 0.000 0.222 108 G HA3 -0.245 3.672 3.960 -0.071 0.000 0.222 108 G C 0.316 175.292 174.900 0.126 0.000 1.201 108 G CA 0.245 45.421 45.100 0.126 0.000 0.710 108 G HN 0.814 nan 8.290 nan 0.000 0.516 109 S N -1.179 114.623 115.700 0.171 0.000 2.588 109 S HA 0.638 5.065 4.470 -0.071 0.000 0.269 109 S C 0.325 175.050 174.600 0.209 0.000 1.157 109 S CA 0.373 58.662 58.200 0.149 0.000 0.824 109 S CB 1.331 64.585 63.200 0.090 0.000 1.126 109 S HN 1.342 nan 8.310 nan 0.000 0.464 110 F N 1.965 121.933 119.950 0.030 0.000 2.161 110 F HA 0.033 4.517 4.527 -0.072 0.000 0.300 110 F C 1.900 177.700 175.800 -0.001 0.000 1.089 110 F CA 2.118 60.133 58.000 0.026 0.000 1.282 110 F CB -0.766 38.201 39.000 -0.055 0.000 1.010 110 F HN 0.790 nan 8.300 nan 0.000 0.485 111 E N 0.483 120.554 120.200 -0.215 0.000 2.077 111 E HA -0.198 4.109 4.350 -0.071 0.000 0.193 111 E C 2.141 178.579 176.600 -0.270 0.000 0.989 111 E CA 1.736 57.924 56.400 -0.353 0.000 0.800 111 E CB -0.262 29.336 29.700 -0.170 0.000 0.746 111 E HN 0.400 nan 8.360 nan 0.000 0.452 112 K N -0.285 120.065 120.400 -0.083 0.000 2.057 112 K HA -0.117 4.160 4.320 -0.071 0.000 0.206 112 K C 2.012 178.598 176.600 -0.023 0.000 1.050 112 K CA 1.149 57.433 56.287 -0.005 0.000 0.935 112 K CB -0.261 32.310 32.500 0.117 0.000 0.715 112 K HN 0.103 nan 8.250 nan 0.000 0.439 113 F N 2.530 122.363 119.950 -0.195 0.000 2.134 113 F HA -0.174 4.310 4.527 -0.072 0.000 0.299 113 F C 1.851 177.445 175.800 -0.344 0.000 1.097 113 F CA 1.530 59.263 58.000 -0.446 0.000 1.264 113 F CB -0.076 38.632 39.000 -0.487 0.000 1.001 113 F HN -0.175 nan 8.300 nan 0.000 0.479 114 K N 0.221 120.133 120.400 -0.813 0.000 2.063 114 K HA -0.223 4.054 4.320 -0.071 0.000 0.208 114 K C 2.064 178.318 176.600 -0.577 0.000 1.048 114 K CA 2.049 57.664 56.287 -1.119 0.000 0.928 114 K CB -0.284 31.337 32.500 -1.465 0.000 0.713 114 K HN 0.407 nan 8.250 nan 0.000 0.442 115 E N 0.569 120.534 120.200 -0.392 0.000 2.038 115 E HA -0.211 4.096 4.350 -0.071 0.000 0.195 115 E C 1.763 178.296 176.600 -0.112 0.000 1.000 115 E CA 1.605 57.886 56.400 -0.197 0.000 0.803 115 E CB -0.024 29.598 29.700 -0.132 0.000 0.750 115 E HN 0.230 nan 8.360 nan 0.000 0.448 116 D N -0.231 120.105 120.400 -0.106 0.000 2.097 116 D HA -0.150 4.447 4.640 -0.071 0.000 0.195 116 D C 1.583 177.875 176.300 -0.014 0.000 0.989 116 D CA 0.798 54.790 54.000 -0.012 0.000 0.827 116 D CB -0.266 40.580 40.800 0.077 0.000 0.966 116 D HN 0.063 nan 8.370 nan 0.000 0.456 117 F N 0.903 120.679 119.950 -0.290 0.000 2.146 117 F HA -0.153 4.331 4.527 -0.072 0.000 0.298 117 F C 2.465 178.243 175.800 -0.038 0.000 1.096 117 F CA 1.064 58.951 58.000 -0.189 0.000 1.275 117 F CB 0.031 38.787 39.000 -0.408 0.000 1.008 117 F HN -0.158 nan 8.300 nan 0.000 0.480 118 S N 0.287 116.102 115.700 0.192 0.000 2.356 118 S HA -0.172 4.255 4.470 -0.071 0.000 0.223 118 S C 2.305 176.897 174.600 -0.014 0.000 1.032 118 S CA 1.030 59.314 58.200 0.141 0.000 1.005 118 S CB -0.835 62.475 63.200 0.185 0.000 0.867 118 S HN 0.496 nan 8.310 nan 0.000 0.449 119 A N 1.675 124.482 122.820 -0.022 0.000 1.908 119 A HA 0.012 4.289 4.320 -0.071 0.000 0.218 119 A C 2.352 179.909 177.584 -0.045 0.000 1.181 119 A CA 1.853 53.873 52.037 -0.029 0.000 0.627 119 A CB -1.127 17.864 19.000 -0.014 0.000 0.818 119 A HN 0.523 nan 8.150 nan 0.000 0.445 120 A N -0.255 122.518 122.820 -0.078 0.000 1.877 120 A HA 0.147 4.424 4.320 -0.071 0.000 0.216 120 A C 2.515 180.025 177.584 -0.122 0.000 1.186 120 A CA 2.213 54.195 52.037 -0.092 0.000 0.620 120 A CB -1.007 17.906 19.000 -0.145 0.000 0.822 120 A HN 1.073 nan 8.150 nan 0.000 0.443 121 A N -0.770 121.911 122.820 -0.232 0.000 1.898 121 A HA 0.061 4.338 4.320 -0.071 0.000 0.216 121 A C 2.179 179.689 177.584 -0.123 0.000 1.181 121 A CA 1.654 53.545 52.037 -0.244 0.000 0.620 121 A CB -0.798 17.981 19.000 -0.368 0.000 0.819 121 A HN 0.391 nan 8.150 nan 0.000 0.442 122 V N -0.212 119.645 119.914 -0.094 0.000 2.548 122 V HA -0.105 3.972 4.120 -0.071 0.000 0.249 122 V C 2.623 178.708 176.094 -0.015 0.000 1.055 122 V CA 1.717 63.980 62.300 -0.062 0.000 1.065 122 V CB -1.026 30.765 31.823 -0.053 0.000 0.681 122 V HN 0.610 nan 8.190 nan 0.000 0.462 123 G N -1.855 106.944 108.800 -0.001 0.000 2.572 123 G HA2 -0.134 3.783 3.960 -0.071 0.000 0.216 123 G HA3 -0.134 3.783 3.960 -0.071 0.000 0.216 123 G C 0.752 175.689 174.900 0.062 0.000 1.133 123 G CA -0.090 45.024 45.100 0.023 0.000 0.791 123 G HN 0.557 nan 8.290 nan 0.000 0.538 124 H N -0.106 118.955 119.070 -0.015 0.000 2.955 124 H HA 0.110 4.623 4.556 -0.072 0.000 0.290 124 H C -0.875 174.488 175.328 0.059 0.000 1.047 124 H CA -0.608 55.447 56.048 0.011 0.000 1.484 124 H CB 0.187 29.930 29.762 -0.031 0.000 1.501 124 H HN 0.007 nan 8.280 nan 0.000 0.521 125 F N 4.843 124.555 119.950 -0.397 0.000 2.420 125 F HA 0.364 4.850 4.527 -0.068 0.000 0.352 125 F C 0.765 176.474 175.800 -0.152 0.000 1.108 125 F CA 1.120 58.985 58.000 -0.224 0.000 1.162 125 F CB 0.236 39.105 39.000 -0.219 0.000 1.118 125 F HN 0.909 nan 8.300 nan 0.000 0.510 126 G N 3.372 111.705 108.800 -0.778 0.000 2.568 126 G HA2 -0.151 3.766 3.960 -0.071 0.000 0.222 126 G HA3 -0.151 3.766 3.960 -0.071 0.000 0.222 126 G C -0.906 173.779 174.900 -0.357 0.000 1.321 126 G CA -0.508 44.249 45.100 -0.573 0.000 0.893 126 G HN 0.853 nan 8.290 nan 0.000 0.569 127 S N 0.469 115.809 115.700 -0.600 0.000 2.537 127 S HA 0.778 5.205 4.470 -0.071 0.000 0.275 127 S C 0.761 174.900 174.600 -0.768 0.000 1.272 127 S CA 0.818 58.362 58.200 -1.093 0.000 1.050 127 S CB 1.134 63.086 63.200 -2.081 0.000 0.961 127 S HN 2.153 nan 8.310 nan 0.000 0.496 128 G N 1.083 109.451 108.800 -0.720 0.000 2.341 128 G HA2 0.499 4.416 3.960 -0.071 0.000 0.299 128 G HA3 0.499 4.416 3.960 -0.071 0.000 0.299 128 G C -2.574 171.965 174.900 -0.601 0.000 1.274 128 G CA -0.871 43.976 45.100 -0.421 0.000 0.853 128 G HN 0.572 nan 8.290 nan 0.000 0.493 129 W N -0.915 120.155 121.300 -0.383 0.000 3.127 129 W HA 0.644 5.258 4.660 -0.077 0.000 0.330 129 W C -0.592 175.643 176.519 -0.475 0.000 1.187 129 W CA -0.766 56.311 57.345 -0.447 0.000 1.198 129 W CB 2.470 31.651 29.460 -0.465 0.000 1.408 129 W HN 0.323 nan 8.180 nan 0.000 0.529 130 V N 1.795 121.513 119.914 -0.327 0.000 2.495 130 V HA 0.489 4.566 4.120 -0.071 0.000 0.298 130 V C -1.217 174.752 176.094 -0.209 0.000 1.031 130 V CA -0.816 61.301 62.300 -0.304 0.000 0.871 130 V CB 0.992 32.440 31.823 -0.626 0.000 0.988 130 V HN 0.528 nan 8.190 nan 0.000 0.432 131 W N 4.101 125.482 121.300 0.134 0.000 2.666 131 W HA 0.720 5.336 4.660 -0.073 0.000 0.334 131 W C -0.592 176.215 176.519 0.480 0.000 1.051 131 W CA -0.708 56.811 57.345 0.291 0.000 1.224 131 W CB 1.737 31.274 29.460 0.129 0.000 1.405 131 W HN 0.379 nan 8.180 nan 0.000 0.513 132 L N 4.050 125.775 121.223 0.837 0.000 2.289 132 L HA 0.650 4.947 4.340 -0.071 0.000 0.285 132 L C -1.012 176.150 176.870 0.487 0.000 1.049 132 L CA -0.376 54.868 54.840 0.673 0.000 0.804 132 L CB 0.305 42.719 42.059 0.593 0.000 1.195 132 L HN 0.370 nan 8.230 nan 0.000 0.428 133 I N 3.802 124.596 120.570 0.373 0.000 2.785 133 I HA 0.738 4.865 4.170 -0.071 0.000 0.302 133 I C -0.470 175.757 176.117 0.182 0.000 1.069 133 I CA -0.335 61.102 61.300 0.228 0.000 1.045 133 I CB 2.161 40.257 38.000 0.160 0.000 1.236 133 I HN 0.740 nan 8.210 nan 0.000 0.429 134 A N 3.232 126.124 122.820 0.120 0.000 2.276 134 A HA 0.615 4.892 4.320 -0.071 0.000 0.316 134 A C -1.087 176.528 177.584 0.052 0.000 1.229 134 A CA -0.281 51.807 52.037 0.085 0.000 0.851 134 A CB 0.351 19.392 19.000 0.069 0.000 1.165 134 A HN 0.579 nan 8.150 nan 0.000 0.513 135 D N 2.510 122.937 120.400 0.045 0.000 2.454 135 D HA 0.318 4.915 4.640 -0.071 0.000 0.247 135 D C -0.182 176.128 176.300 0.017 0.000 1.129 135 D CA 0.150 54.165 54.000 0.025 0.000 0.877 135 D CB 0.815 41.633 40.800 0.030 0.000 1.082 135 D HN 0.617 nan 8.370 nan 0.000 0.537 136 D N 3.372 123.778 120.400 0.010 0.000 2.751 136 D HA -0.201 4.396 4.640 -0.071 0.000 0.233 136 D C 1.038 177.343 176.300 0.009 0.000 1.149 136 D CA 2.246 56.250 54.000 0.007 0.000 0.682 136 D CB -1.089 39.713 40.800 0.003 0.000 1.068 136 D HN 0.883 nan 8.370 nan 0.000 0.429 137 G N -0.892 107.917 108.800 0.015 0.000 2.195 137 G HA2 -0.349 3.568 3.960 -0.071 0.000 0.246 137 G HA3 -0.349 3.568 3.960 -0.071 0.000 0.246 137 G C 0.300 175.210 174.900 0.016 0.000 0.984 137 G CA 0.626 45.735 45.100 0.015 0.000 0.633 137 G HN 0.693 nan 8.290 nan 0.000 0.525 138 K N 1.164 121.574 120.400 0.016 0.000 2.201 138 K HA 0.675 4.952 4.320 -0.071 0.000 0.278 138 K C 0.758 177.380 176.600 0.037 0.000 1.027 138 K CA -0.794 55.497 56.287 0.007 0.000 0.909 138 K CB 0.409 32.906 32.500 -0.004 0.000 1.062 138 K HN 0.167 nan 8.250 nan 0.000 0.465 139 L N 4.917 126.163 121.223 0.039 0.000 2.410 139 L HA 0.259 4.556 4.340 -0.071 0.000 0.273 139 L C 0.088 177.046 176.870 0.148 0.000 1.152 139 L CA 0.187 55.110 54.840 0.138 0.000 0.855 139 L CB 0.521 42.715 42.059 0.225 0.000 1.129 139 L HN 0.619 nan 8.230 nan 0.000 0.463 140 K N 4.050 124.616 120.400 0.276 0.000 2.502 140 K HA 0.588 4.865 4.320 -0.071 0.000 0.257 140 K C -1.183 175.698 176.600 0.469 0.000 0.938 140 K CA -0.737 55.741 56.287 0.319 0.000 0.819 140 K CB 2.824 35.434 32.500 0.184 0.000 1.333 140 K HN 0.382 nan 8.250 nan 0.000 0.434 141 I N 2.799 123.681 120.570 0.519 0.000 2.315 141 I HA 0.267 4.394 4.170 -0.071 0.000 0.291 141 I C -0.262 176.048 176.117 0.321 0.000 1.006 141 I CA -0.906 60.688 61.300 0.490 0.000 1.265 141 I CB 1.289 39.588 38.000 0.499 0.000 1.387 141 I HN 0.289 nan 8.210 nan 0.000 0.475 142 V N 2.872 122.975 119.914 0.315 0.000 2.876 142 V HA 0.560 4.637 4.120 -0.071 0.000 0.312 142 V C -0.776 175.488 176.094 0.283 0.000 1.085 142 V CA -0.804 61.644 62.300 0.246 0.000 0.945 142 V CB 1.820 33.757 31.823 0.190 0.000 1.017 142 V HN 0.707 nan 8.190 nan 0.000 0.428 143 Q N 1.779 121.719 119.800 0.234 0.000 2.256 143 Q HA 0.687 4.985 4.340 -0.071 0.000 0.257 143 Q C -0.006 176.183 176.000 0.315 0.000 0.936 143 Q CA -0.321 55.625 55.803 0.239 0.000 0.903 143 Q CB 2.233 31.116 28.738 0.242 0.000 1.263 143 Q HN 1.142 nan 8.270 nan 0.000 0.440 144 G N 1.486 110.510 108.800 0.373 0.000 2.588 144 G HA2 0.241 4.159 3.960 -0.071 0.000 0.312 144 G HA3 0.241 4.159 3.960 -0.071 0.000 0.312 144 G C -1.143 174.002 174.900 0.408 0.000 1.257 144 G CA -0.323 45.041 45.100 0.440 0.000 0.994 144 G HN 0.521 nan 8.290 nan 0.000 0.498 145 H N 2.960 122.225 119.070 0.324 0.000 2.652 145 H HA 0.253 4.768 4.556 -0.069 0.000 0.349 145 H C 1.063 176.574 175.328 0.306 0.000 1.099 145 H CA 0.824 57.078 56.048 0.343 0.000 1.417 145 H CB 0.672 30.605 29.762 0.286 0.000 1.457 145 H HN 0.697 nan 8.280 nan 0.000 0.568 146 D N 2.312 122.588 120.400 -0.207 0.000 4.259 146 D HA -0.315 4.282 4.640 -0.071 0.000 0.150 146 D C 0.717 177.393 176.300 0.626 0.000 0.731 146 D CA 2.350 56.368 54.000 0.030 0.000 1.138 146 D CB -1.338 39.456 40.800 -0.010 0.000 0.540 146 D HN 0.623 nan 8.370 nan 0.000 0.507 147 A N 1.704 124.825 122.820 0.501 0.000 2.387 147 A HA 0.503 4.780 4.320 -0.071 0.000 0.234 147 A C 1.182 178.932 177.584 0.277 0.000 1.253 147 A CA 1.012 53.277 52.037 0.380 0.000 0.894 147 A CB -0.161 18.882 19.000 0.072 0.000 0.963 147 A HN 0.566 nan 8.150 nan 0.000 0.508 148 G N 0.890 109.935 108.800 0.408 0.000 2.187 148 G HA2 0.210 4.127 3.960 -0.071 0.000 0.239 148 G HA3 0.210 4.127 3.960 -0.071 0.000 0.239 148 G C -0.166 174.874 174.900 0.233 0.000 1.200 148 G CA 0.079 45.388 45.100 0.350 0.000 0.888 148 G HN 0.348 nan 8.290 nan 0.000 0.482 149 N N 2.976 121.672 118.700 -0.006 0.000 2.454 149 N HA 0.311 5.008 4.740 -0.071 0.000 0.291 149 N C -1.874 173.308 175.510 -0.546 0.000 1.079 149 N CA -2.050 50.710 53.050 -0.484 0.000 0.893 149 N CB 2.870 41.089 38.487 -0.447 0.000 1.512 149 N HN 0.130 nan 8.380 nan 0.000 0.497 150 P HA 0.013 nan 4.420 nan 0.000 0.230 150 P C 1.531 178.599 177.300 -0.385 0.000 1.158 150 P CA 0.507 63.301 63.100 -0.510 0.000 0.769 150 P CB 0.577 31.954 31.700 -0.539 0.000 0.807 151 I N 0.017 120.305 120.570 -0.469 0.000 2.423 151 I HA -0.227 3.901 4.170 -0.071 0.000 0.254 151 I C 2.834 178.827 176.117 -0.206 0.000 1.151 151 I CA 1.190 62.293 61.300 -0.329 0.000 1.421 151 I CB -0.451 37.294 38.000 -0.425 0.000 1.079 151 I HN -0.072 nan 8.210 nan 0.000 0.431 152 R N 1.113 121.506 120.500 -0.179 0.000 2.120 152 R HA -0.180 4.118 4.340 -0.071 0.000 0.234 152 R C 1.066 177.307 176.300 -0.099 0.000 1.123 152 R CA 1.328 57.368 56.100 -0.101 0.000 0.975 152 R CB 0.109 30.369 30.300 -0.067 0.000 0.866 152 R HN 0.247 nan 8.270 nan 0.000 0.446 153 E N -0.197 119.935 120.200 -0.113 0.000 2.394 153 E HA 0.138 4.445 4.350 -0.071 0.000 0.191 153 E C -0.317 176.235 176.600 -0.079 0.000 1.044 153 E CA 0.060 56.410 56.400 -0.085 0.000 0.939 153 E CB 0.860 30.515 29.700 -0.075 0.000 1.089 153 E HN 0.107 nan 8.360 nan 0.000 0.456 154 S N 0.325 115.970 115.700 -0.091 0.000 3.581 154 S HA -0.248 4.180 4.470 -0.071 0.000 0.354 154 S C 0.147 174.704 174.600 -0.072 0.000 1.059 154 S CA 0.931 59.086 58.200 -0.075 0.000 1.060 154 S CB -1.288 61.883 63.200 -0.048 0.000 0.908 154 S HN 0.315 nan 8.310 nan 0.000 0.475 155 K N 0.704 121.044 120.400 -0.101 0.000 2.123 155 K HA 0.506 4.783 4.320 -0.071 0.000 0.248 155 K C 0.044 176.583 176.600 -0.102 0.000 0.969 155 K CA -0.549 55.687 56.287 -0.084 0.000 0.882 155 K CB 0.922 33.371 32.500 -0.084 0.000 1.080 155 K HN 0.030 nan 8.250 nan 0.000 0.441 156 T N 4.293 118.821 114.554 -0.043 0.000 2.753 156 T HA 0.244 4.551 4.350 -0.071 0.000 0.297 156 T C -2.478 172.236 174.700 0.023 0.000 0.981 156 T CA -1.680 60.414 62.100 -0.010 0.000 0.956 156 T CB 0.877 69.765 68.868 0.034 0.000 0.936 156 T HN 0.317 nan 8.240 nan 0.000 0.463 157 P HA 0.269 nan 4.420 nan 0.000 0.276 157 P C 0.073 177.588 177.300 0.358 0.000 1.235 157 P CA -0.242 62.898 63.100 0.067 0.000 0.772 157 P CB 1.052 32.590 31.700 -0.270 0.000 0.871 158 L N 1.562 123.059 121.223 0.456 0.000 2.624 158 L HA 0.409 4.706 4.340 -0.071 0.000 0.222 158 L C 1.112 178.333 176.870 0.585 0.000 1.046 158 L CA 0.509 55.609 54.840 0.434 0.000 0.872 158 L CB 0.226 42.451 42.059 0.277 0.000 1.190 158 L HN 0.363 nan 8.230 nan 0.000 0.487 159 M N 0.499 120.524 119.600 0.709 0.000 2.520 159 M HA 0.371 4.808 4.480 -0.071 0.000 0.283 159 M C -2.046 174.702 176.300 0.748 0.000 1.237 159 M CA -0.576 55.152 55.300 0.713 0.000 0.885 159 M CB 2.574 35.431 32.600 0.427 0.000 1.727 159 M HN 0.089 nan 8.290 nan 0.000 0.468 160 N N 3.202 122.303 118.700 0.669 0.000 2.610 160 N HA 0.666 5.363 4.740 -0.071 0.000 0.264 160 N C -2.109 173.618 175.510 0.361 0.000 1.348 160 N CA -0.754 52.468 53.050 0.287 0.000 0.819 160 N CB 1.908 40.049 38.487 -0.576 0.000 1.521 160 N HN 0.858 nan 8.380 nan 0.000 0.497 161 I N -0.219 120.370 120.570 0.031 0.000 2.619 161 I HA 0.348 4.475 4.170 -0.071 0.000 0.292 161 I C -1.431 174.399 176.117 -0.478 0.000 1.100 161 I CA -0.669 60.501 61.300 -0.217 0.000 1.043 161 I CB 1.936 39.529 38.000 -0.679 0.000 1.239 161 I HN 0.590 nan 8.210 nan 0.000 0.420 162 D N 5.844 125.651 120.400 -0.990 0.000 2.295 162 D HA 0.253 4.850 4.640 -0.071 0.000 0.248 162 D C 0.461 176.364 176.300 -0.661 0.000 1.154 162 D CA -0.095 53.052 54.000 -1.422 0.000 0.857 162 D CB 1.657 41.377 40.800 -1.799 0.000 1.117 162 D HN 0.344 nan 8.370 nan 0.000 0.468 163 V N 1.238 120.796 119.914 -0.594 0.000 3.276 163 V HA 0.384 4.461 4.120 -0.071 0.000 0.319 163 V C 0.206 176.164 176.094 -0.226 0.000 1.427 163 V CA -0.905 61.260 62.300 -0.225 0.000 1.102 163 V CB -1.074 30.647 31.823 -0.171 0.000 1.020 163 V HN 0.286 nan 8.190 nan 0.000 0.456 164 W N 2.023 122.879 121.300 -0.740 0.000 2.293 164 W HA 0.208 4.827 4.660 -0.067 0.000 0.342 164 W C 1.601 177.603 176.519 -0.862 0.000 1.274 164 W CA 0.584 57.452 57.345 -0.795 0.000 1.290 164 W CB 0.192 28.954 29.460 -1.163 0.000 1.176 164 W HN 0.299 nan 8.180 nan 0.000 0.570 165 E N 0.823 120.675 120.200 -0.580 0.000 2.160 165 E HA -0.293 4.014 4.350 -0.071 0.000 0.195 165 E C 2.036 178.132 176.600 -0.840 0.000 0.991 165 E CA 1.634 57.493 56.400 -0.902 0.000 0.810 165 E CB -0.332 29.002 29.700 -0.612 0.000 0.742 165 E HN 0.678 nan 8.360 nan 0.000 0.466 166 H N -0.317 118.470 119.070 -0.471 0.000 2.489 166 H HA 0.042 4.562 4.556 -0.060 0.000 0.295 166 H C 1.856 176.845 175.328 -0.565 0.000 1.082 166 H CA 0.892 56.657 56.048 -0.472 0.000 1.295 166 H CB -0.060 29.335 29.762 -0.613 0.000 1.380 166 H HN 0.133 nan 8.280 nan 0.000 0.548 167 A N 1.153 123.589 122.820 -0.640 0.000 2.014 167 A HA -0.113 4.164 4.320 -0.071 0.000 0.218 167 A C 1.686 179.141 177.584 -0.216 0.000 1.163 167 A CA 1.220 53.031 52.037 -0.376 0.000 0.652 167 A CB -0.624 18.183 19.000 -0.322 0.000 0.808 167 A HN 0.769 nan 8.150 nan 0.000 0.449 168 Y N -7.011 113.060 120.300 -0.381 0.000 2.476 168 Y HA 0.378 4.888 4.550 -0.067 0.000 0.261 168 Y C 1.605 177.525 175.900 0.034 0.000 1.077 168 Y CA -0.538 57.397 58.100 -0.275 0.000 1.240 168 Y CB -0.279 37.676 38.460 -0.842 0.000 1.317 168 Y HN 0.037 nan 8.280 nan 0.000 0.540 169 Y N 1.601 121.702 120.300 -0.333 0.000 2.274 169 Y HA -0.144 4.363 4.550 -0.071 0.000 0.290 169 Y C 2.030 177.915 175.900 -0.026 0.000 1.145 169 Y CA 1.926 59.933 58.100 -0.155 0.000 1.203 169 Y CB -0.177 38.114 38.460 -0.281 0.000 0.984 169 Y HN 0.207 nan 8.280 nan 0.000 0.533 170 I N -0.413 120.201 120.570 0.073 0.000 2.286 170 I HA -0.295 3.832 4.170 -0.071 0.000 0.248 170 I C 1.489 177.586 176.117 -0.034 0.000 1.115 170 I CA 1.588 62.902 61.300 0.024 0.000 1.392 170 I CB -0.205 37.822 38.000 0.045 0.000 1.065 170 I HN 0.170 nan 8.210 nan 0.000 0.418 171 D N -0.944 119.440 120.400 -0.025 0.000 2.338 171 D HA -0.019 4.578 4.640 -0.071 0.000 0.208 171 D C 1.097 177.095 176.300 -0.502 0.000 0.997 171 D CA 1.136 54.987 54.000 -0.248 0.000 0.880 171 D CB 0.336 40.989 40.800 -0.244 0.000 0.980 171 D HN 0.375 nan 8.370 nan 0.000 0.509 172 Y N -0.175 120.142 120.300 0.029 0.000 2.610 172 Y HA 0.219 4.725 4.550 -0.073 0.000 0.254 172 Y C 1.044 176.872 175.900 -0.120 0.000 1.110 172 Y CA -0.549 57.559 58.100 0.014 0.000 1.238 172 Y CB 0.719 39.242 38.460 0.105 0.000 1.322 172 Y HN -0.326 nan 8.280 nan 0.000 0.547 173 R N 0.631 120.970 120.500 -0.268 0.000 3.772 173 R HA -0.358 3.939 4.340 -0.071 0.000 0.480 173 R C 1.063 177.023 176.300 -0.567 0.000 0.241 173 R CA 1.920 57.471 56.100 -0.914 0.000 1.508 173 R CB -1.594 28.388 30.300 -0.529 0.000 0.956 173 R HN 0.668 nan 8.270 nan 0.000 0.583 174 N N 0.870 119.443 118.700 -0.210 0.000 2.515 174 N HA 0.147 4.844 4.740 -0.071 0.000 0.185 174 N C 0.560 176.143 175.510 0.122 0.000 1.109 174 N CA 0.860 54.001 53.050 0.151 0.000 0.903 174 N CB 0.149 38.718 38.487 0.137 0.000 0.969 174 N HN 0.588 nan 8.380 nan 0.000 0.450 175 A N 1.150 124.010 122.820 0.067 0.000 3.037 175 A HA 0.146 4.424 4.320 -0.071 0.000 0.272 175 A C 1.466 178.976 177.584 -0.124 0.000 1.723 175 A CA -0.561 51.489 52.037 0.021 0.000 1.413 175 A CB -0.580 18.470 19.000 0.083 0.000 1.112 175 A HN 0.377 nan 8.150 nan 0.000 0.606 176 R N 1.102 121.441 120.500 -0.268 0.000 2.148 176 R HA -0.136 4.161 4.340 -0.071 0.000 0.227 176 R C 1.900 178.001 176.300 -0.331 0.000 1.103 176 R CA 1.471 57.197 56.100 -0.623 0.000 0.983 176 R CB -0.049 29.893 30.300 -0.597 0.000 0.874 176 R HN 0.645 nan 8.270 nan 0.000 0.451 177 A N 0.594 123.304 122.820 -0.183 0.000 2.014 177 A HA -0.143 4.134 4.320 -0.071 0.000 0.218 177 A C 1.924 179.430 177.584 -0.130 0.000 1.163 177 A CA 0.922 52.884 52.037 -0.125 0.000 0.652 177 A CB -0.204 18.758 19.000 -0.062 0.000 0.808 177 A HN 0.446 nan 8.150 nan 0.000 0.449 178 Q N -1.852 117.865 119.800 -0.139 0.000 2.119 178 Q HA -0.183 4.115 4.340 -0.071 0.000 0.201 178 Q C 1.978 177.724 176.000 -0.424 0.000 0.972 178 Q CA 1.627 57.349 55.803 -0.134 0.000 0.847 178 Q CB -0.371 28.398 28.738 0.051 0.000 0.903 178 Q HN 0.866 nan 8.270 nan 0.000 0.433 179 Y N 1.197 120.971 120.300 -0.878 0.000 2.145 179 Y HA -0.227 4.281 4.550 -0.069 0.000 0.286 179 Y C 2.030 177.677 175.900 -0.423 0.000 1.145 179 Y CA 1.217 58.714 58.100 -1.004 0.000 1.148 179 Y CB -0.413 37.543 38.460 -0.840 0.000 0.981 179 Y HN -0.182 nan 8.280 nan 0.000 0.507 180 V N 2.062 121.667 119.914 -0.514 0.000 2.343 180 V HA -0.340 3.737 4.120 -0.071 0.000 0.247 180 V C 2.333 178.325 176.094 -0.170 0.000 1.051 180 V CA 2.533 64.561 62.300 -0.453 0.000 1.036 180 V CB -0.903 30.771 31.823 -0.249 0.000 0.654 180 V HN 0.585 nan 8.190 nan 0.000 0.451 181 K N 0.400 120.772 120.400 -0.046 0.000 2.148 181 K HA -0.139 4.138 4.320 -0.071 0.000 0.204 181 K C 1.791 178.462 176.600 0.118 0.000 1.050 181 K CA 1.941 58.322 56.287 0.157 0.000 0.942 181 K CB -0.441 32.119 32.500 0.099 0.000 0.724 181 K HN 0.364 nan 8.250 nan 0.000 0.446 182 N N -0.005 118.672 118.700 -0.038 0.000 2.409 182 N HA -0.117 4.580 4.740 -0.071 0.000 0.179 182 N C 1.510 176.910 175.510 -0.183 0.000 1.032 182 N CA 0.793 53.809 53.050 -0.058 0.000 0.898 182 N CB -0.101 38.459 38.487 0.122 0.000 0.971 182 N HN 0.343 nan 8.380 nan 0.000 0.441 183 Y N 0.341 120.394 120.300 -0.412 0.000 2.207 183 Y HA -0.229 4.278 4.550 -0.073 0.000 0.287 183 Y C 1.601 177.204 175.900 -0.495 0.000 1.156 183 Y CA 1.616 59.401 58.100 -0.525 0.000 1.182 183 Y CB -0.612 37.395 38.460 -0.756 0.000 0.979 183 Y HN 0.029 nan 8.280 nan 0.000 0.521 184 W N 0.973 122.170 121.300 -0.173 0.000 2.392 184 W HA -0.179 4.440 4.660 -0.068 0.000 0.279 184 W C 1.820 178.200 176.519 -0.232 0.000 1.225 184 W CA 0.938 58.174 57.345 -0.182 0.000 1.233 184 W CB -0.386 29.084 29.460 0.017 0.000 1.122 184 W HN 0.075 nan 8.180 nan 0.000 0.561 185 N N 0.079 118.683 118.700 -0.159 0.000 2.515 185 N HA 0.014 4.711 4.740 -0.071 0.000 0.185 185 N C 1.278 176.611 175.510 -0.295 0.000 1.109 185 N CA 0.919 53.810 53.050 -0.266 0.000 0.903 185 N CB -0.107 37.979 38.487 -0.668 0.000 0.969 185 N HN 0.304 nan 8.380 nan 0.000 0.450 186 L N -0.168 120.820 121.223 -0.392 0.000 2.749 186 L HA 0.218 4.515 4.340 -0.071 0.000 0.242 186 L C 0.171 176.747 176.870 -0.490 0.000 1.103 186 L CA 0.020 54.635 54.840 -0.375 0.000 0.906 186 L CB 0.575 42.431 42.059 -0.337 0.000 1.228 186 L HN -0.215 nan 8.230 nan 0.000 0.517 187 V N 1.702 121.200 119.914 -0.694 0.000 2.557 187 V HA -0.165 3.913 4.120 -0.071 0.000 0.301 187 V C 0.573 176.222 176.094 -0.743 0.000 1.026 187 V CA 0.438 62.203 62.300 -0.892 0.000 1.137 187 V CB 0.271 31.340 31.823 -1.258 0.000 0.917 187 V HN 0.371 nan 8.190 nan 0.000 0.484 188 N N 3.936 122.339 118.700 -0.496 0.000 2.663 188 N HA 0.123 4.820 4.740 -0.071 0.000 0.250 188 N C 0.618 176.057 175.510 -0.118 0.000 1.129 188 N CA -0.464 52.449 53.050 -0.229 0.000 0.995 188 N CB 0.229 38.654 38.487 -0.103 0.000 1.324 188 N HN 0.759 nan 8.380 nan 0.000 0.512 189 W N 1.750 123.057 121.300 0.011 0.000 2.465 189 W HA -0.078 4.540 4.660 -0.069 0.000 0.268 189 W C 1.504 178.027 176.519 0.007 0.000 1.242 189 W CA -0.316 57.029 57.345 -0.001 0.000 1.248 189 W CB 0.255 29.686 29.460 -0.048 0.000 1.118 189 W HN 0.520 nan 8.180 nan 0.000 0.587 190 D N -0.099 120.437 120.400 0.227 0.000 2.097 190 D HA -0.213 4.384 4.640 -0.071 0.000 0.195 190 D C 1.736 178.122 176.300 0.143 0.000 0.989 190 D CA 1.255 55.346 54.000 0.152 0.000 0.827 190 D CB -0.840 40.030 40.800 0.117 0.000 0.966 190 D HN 0.094 nan 8.370 nan 0.000 0.456 191 F N 1.366 121.317 119.950 0.003 0.000 2.102 191 F HA -0.193 4.293 4.527 -0.069 0.000 0.298 191 F C 2.090 177.885 175.800 -0.008 0.000 1.105 191 F CA 0.995 58.967 58.000 -0.046 0.000 1.239 191 F CB -0.431 38.493 39.000 -0.127 0.000 0.991 191 F HN -0.196 nan 8.300 nan 0.000 0.474 192 V N 1.007 120.885 119.914 -0.061 0.000 2.343 192 V HA -0.325 3.753 4.120 -0.071 0.000 0.247 192 V C 2.310 178.388 176.094 -0.026 0.000 1.051 192 V CA 2.162 64.426 62.300 -0.061 0.000 1.036 192 V CB -0.937 31.030 31.823 0.241 0.000 0.654 192 V HN 0.384 nan 8.190 nan 0.000 0.451 193 N N -0.099 118.629 118.700 0.047 0.000 2.188 193 N HA -0.162 4.535 4.740 -0.071 0.000 0.184 193 N C 1.695 177.193 175.510 -0.021 0.000 1.018 193 N CA 1.331 54.394 53.050 0.021 0.000 0.858 193 N CB -0.385 38.125 38.487 0.039 0.000 0.989 193 N HN 0.494 nan 8.380 nan 0.000 0.426 194 D N 0.870 121.241 120.400 -0.049 0.000 2.123 194 D HA -0.090 4.507 4.640 -0.071 0.000 0.196 194 D C 1.278 177.522 176.300 -0.093 0.000 0.992 194 D CA 0.866 54.830 54.000 -0.060 0.000 0.833 194 D CB -0.155 40.615 40.800 -0.050 0.000 0.954 194 D HN 0.411 nan 8.370 nan 0.000 0.455 195 N N -0.198 118.383 118.700 -0.198 0.000 2.166 195 N HA -0.127 4.570 4.740 -0.071 0.000 0.186 195 N C 1.984 177.480 175.510 -0.024 0.000 1.019 195 N CA 0.611 53.584 53.050 -0.129 0.000 0.856 195 N CB 0.146 38.523 38.487 -0.184 0.000 0.993 195 N HN -0.019 nan 8.380 nan 0.000 0.426 196 V N 1.354 121.257 119.914 -0.017 0.000 2.358 196 V HA -0.214 3.864 4.120 -0.071 0.000 0.246 196 V C 2.391 178.489 176.094 0.007 0.000 1.047 196 V CA 1.881 64.187 62.300 0.010 0.000 1.035 196 V CB -0.857 30.973 31.823 0.012 0.000 0.658 196 V HN 0.350 nan 8.190 nan 0.000 0.452 197 A N 0.004 122.823 122.820 -0.001 0.000 1.858 197 A HA -0.263 4.014 4.320 -0.071 0.000 0.216 197 A C 2.266 179.856 177.584 0.010 0.000 1.190 197 A CA 2.126 54.165 52.037 0.003 0.000 0.617 197 A CB -0.487 18.515 19.000 0.002 0.000 0.827 197 A HN 0.547 nan 8.150 nan 0.000 0.443 198 K N -0.305 120.101 120.400 0.011 0.000 2.147 198 K HA -0.041 4.236 4.320 -0.071 0.000 0.205 198 K C 2.049 178.666 176.600 0.028 0.000 1.049 198 K CA 1.081 57.382 56.287 0.022 0.000 0.936 198 K CB -0.285 32.234 32.500 0.030 0.000 0.722 198 K HN 0.453 nan 8.250 nan 0.000 0.446 199 A N 0.546 123.383 122.820 0.028 0.000 2.119 199 A HA 0.105 4.382 4.320 -0.071 0.000 0.216 199 A C 1.507 179.104 177.584 0.022 0.000 1.152 199 A CA 0.940 52.995 52.037 0.030 0.000 0.708 199 A CB -0.476 18.546 19.000 0.038 0.000 0.805 199 A HN 0.408 nan 8.150 nan 0.000 0.460 200 G N -0.383 108.428 108.800 0.018 0.000 2.176 200 G HA2 -0.254 3.663 3.960 -0.071 0.000 0.252 200 G HA3 -0.254 3.663 3.960 -0.071 0.000 0.252 200 G C 0.211 175.118 174.900 0.011 0.000 1.024 200 G CA 0.630 45.738 45.100 0.013 0.000 0.755 200 G HN 1.355 nan 8.290 nan 0.000 0.507 201 I N 0.000 120.578 120.570 0.013 0.000 2.984 201 I HA 0.000 4.127 4.170 -0.071 0.000 0.288 201 I CA 0.000 61.307 61.300 0.012 0.000 1.566 201 I CB 0.000 38.012 38.000 0.020 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494