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 2bob_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 2 I N 1.733 122.288 120.570 -0.024 0.000 2.471 2 I HA 0.175 4.345 4.170 0.000 0.000 0.286 2 I C -0.048 176.052 176.117 -0.029 0.000 1.079 2 I CA -0.435 60.853 61.300 -0.020 0.000 1.398 2 I CB 0.519 38.502 38.000 -0.030 0.000 1.403 2 I HN 0.313 nan 8.210 nan 0.000 0.530 3 L N 8.463 129.680 121.223 -0.010 0.000 2.292 3 L HA 0.521 4.861 4.340 0.000 0.000 0.284 3 L C -1.040 175.829 176.870 -0.001 0.000 1.065 3 L CA 0.051 54.890 54.840 -0.002 0.000 0.806 3 L CB 0.734 42.801 42.059 0.012 0.000 1.175 3 L HN 0.442 nan 8.230 nan 0.000 0.431 4 L N 4.897 126.118 121.223 -0.004 0.000 2.333 4 L HA 0.534 4.874 4.340 0.000 0.000 0.280 4 L C -0.457 176.431 176.870 0.031 0.000 1.004 4 L CA -0.472 54.363 54.840 -0.007 0.000 0.820 4 L CB 1.911 43.931 42.059 -0.065 0.000 1.247 4 L HN 0.598 nan 8.230 nan 0.000 0.416 5 T N 2.372 116.958 114.554 0.053 0.000 2.772 5 T HA 0.338 4.688 4.350 0.000 0.000 0.288 5 T C -0.367 174.393 174.700 0.100 0.000 0.994 5 T CA -0.547 61.596 62.100 0.072 0.000 0.951 5 T CB 1.106 70.015 68.868 0.068 0.000 0.933 5 T HN 0.461 nan 8.240 nan 0.000 0.447 6 Q N 2.134 121.999 119.800 0.108 0.000 2.431 6 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 6 Q C -0.577 175.504 176.000 0.134 0.000 1.025 6 Q CA -0.481 55.411 55.803 0.149 0.000 0.835 6 Q CB 1.383 30.214 28.738 0.155 0.000 1.207 6 Q HN 0.552 nan 8.270 nan 0.000 0.490 7 S N 3.289 119.070 115.700 0.135 0.000 2.672 7 S HA 0.608 5.078 4.470 0.000 0.000 0.291 7 S C -2.403 172.259 174.600 0.104 0.000 1.145 7 S CA -1.225 57.038 58.200 0.104 0.000 1.013 7 S CB 1.008 64.257 63.200 0.081 0.000 1.017 7 S HN 0.395 nan 8.310 nan 0.000 0.487 8 P HA 0.426 nan 4.420 nan 0.000 0.278 8 P C 0.556 177.921 177.300 0.108 0.000 1.266 8 P CA -0.556 62.595 63.100 0.084 0.000 0.807 8 P CB 0.878 32.616 31.700 0.063 0.000 1.094 9 A N 0.956 123.828 122.820 0.088 0.000 1.929 9 A HA 0.086 4.406 4.320 0.000 0.000 0.216 9 A C 1.249 178.894 177.584 0.101 0.000 1.176 9 A CA 0.943 53.032 52.037 0.086 0.000 0.628 9 A CB -0.552 18.486 19.000 0.064 0.000 0.816 9 A HN 0.538 nan 8.150 nan 0.000 0.444 10 I N -0.083 120.545 120.570 0.096 0.000 2.509 10 I HA 0.423 4.593 4.170 0.000 0.000 0.293 10 I C -1.432 174.744 176.117 0.098 0.000 1.020 10 I CA -0.756 60.608 61.300 0.107 0.000 1.088 10 I CB 2.042 40.094 38.000 0.087 0.000 1.267 10 I HN 0.055 nan 8.210 nan 0.000 0.430 11 L N 5.043 126.334 121.223 0.114 0.000 2.356 11 L HA 0.484 4.824 4.340 0.000 0.000 0.277 11 L C -0.403 176.492 176.870 0.043 0.000 0.996 11 L CA -0.067 54.802 54.840 0.048 0.000 0.822 11 L CB 1.814 43.872 42.059 -0.001 0.000 1.256 11 L HN 0.522 nan 8.230 nan 0.000 0.413 12 S N 3.865 119.576 115.700 0.019 0.000 2.659 12 S HA 0.817 5.287 4.470 0.000 0.000 0.312 12 S C -1.149 173.451 174.600 -0.000 0.000 1.114 12 S CA -0.401 57.819 58.200 0.034 0.000 1.063 12 S CB 1.098 64.336 63.200 0.064 0.000 0.996 12 S HN 0.511 nan 8.310 nan 0.000 0.478 13 V N 3.899 123.804 119.914 -0.014 0.000 3.158 13 V HA 0.776 4.896 4.120 0.000 0.000 0.311 13 V C -0.414 175.663 176.094 -0.028 0.000 1.181 13 V CA -0.498 61.777 62.300 -0.042 0.000 1.054 13 V CB 2.599 34.364 31.823 -0.096 0.000 1.085 13 V HN 0.903 nan 8.190 nan 0.000 0.446 14 S N 2.850 118.527 115.700 -0.038 0.000 2.608 14 S HA 0.600 5.070 4.470 0.000 0.000 0.291 14 S C -2.779 171.790 174.600 -0.052 0.000 1.146 14 S CA -1.048 57.131 58.200 -0.036 0.000 1.043 14 S CB 1.471 64.656 63.200 -0.024 0.000 1.037 14 S HN 0.705 nan 8.310 nan 0.000 0.520 15 P HA 0.132 nan 4.420 nan 0.000 0.264 15 P C 0.996 178.262 177.300 -0.057 0.000 1.183 15 P CA 1.095 64.160 63.100 -0.059 0.000 0.763 15 P CB 0.020 31.684 31.700 -0.059 0.000 0.807 16 G N 1.401 110.163 108.800 -0.063 0.000 2.220 16 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 16 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 16 G C 0.373 175.227 174.900 -0.076 0.000 0.977 16 G CA 0.299 45.360 45.100 -0.066 0.000 0.634 16 G HN 0.579 nan 8.290 nan 0.000 0.539 17 E N -0.061 120.090 120.200 -0.080 0.000 2.397 17 E HA 0.504 4.854 4.350 0.000 0.000 0.254 17 E C 0.842 177.369 176.600 -0.120 0.000 1.231 17 E CA -0.577 55.770 56.400 -0.090 0.000 0.954 17 E CB 0.316 29.966 29.700 -0.084 0.000 1.024 17 E HN 0.461 nan 8.360 nan 0.000 0.481 18 R N 0.797 121.219 120.500 -0.129 0.000 2.474 18 R HA 0.506 4.846 4.340 0.000 0.000 0.295 18 R C -1.546 174.632 176.300 -0.203 0.000 0.980 18 R CA -0.589 55.413 56.100 -0.164 0.000 0.934 18 R CB 1.451 31.667 30.300 -0.139 0.000 1.101 18 R HN 0.273 nan 8.270 nan 0.000 0.469 19 V N 2.497 122.243 119.914 -0.280 0.000 2.876 19 V HA 0.608 4.728 4.120 0.000 0.000 0.312 19 V C -1.403 174.394 176.094 -0.495 0.000 1.085 19 V CA -0.400 61.661 62.300 -0.397 0.000 0.945 19 V CB 2.664 34.191 31.823 -0.493 0.000 1.017 19 V HN 0.927 nan 8.190 nan 0.000 0.428 20 S N 5.444 120.827 115.700 -0.528 0.000 2.647 20 S HA 0.701 5.171 4.470 0.000 0.000 0.300 20 S C -1.138 173.174 174.600 -0.480 0.000 1.129 20 S CA -0.259 57.683 58.200 -0.431 0.000 1.029 20 S CB 1.029 64.097 63.200 -0.219 0.000 1.007 20 S HN 0.535 nan 8.310 nan 0.000 0.484 21 F N 2.164 121.994 119.950 -0.200 0.000 2.421 21 F HA 0.576 5.103 4.527 0.000 0.000 0.337 21 F C 0.999 176.825 175.800 0.044 0.000 1.105 21 F CA -0.712 57.231 58.000 -0.095 0.000 1.049 21 F CB 1.379 40.287 39.000 -0.153 0.000 1.139 21 F HN 0.472 nan 8.300 nan 0.000 0.479 22 S N 1.697 117.605 115.700 0.347 0.000 2.537 22 S HA 0.629 5.099 4.470 0.000 0.000 0.301 22 S C -1.053 173.830 174.600 0.472 0.000 1.092 22 S CA -0.768 57.656 58.200 0.374 0.000 1.048 22 S CB 1.582 64.909 63.200 0.212 0.000 1.053 22 S HN 0.863 nan 8.310 nan 0.000 0.501 23 c N 4.108 123.008 118.600 0.500 0.000 2.322 23 c HA 0.744 5.314 4.570 0.000 0.000 0.324 23 c C -0.126 174.142 174.090 0.297 0.000 1.249 23 c CA -0.587 55.916 56.329 0.290 0.000 1.453 23 c CB -0.094 42.426 42.510 0.016 0.000 2.145 23 c HN 1.123 nan 8.230 nan 0.000 0.466 24 R N 4.793 125.411 120.500 0.197 0.000 2.338 24 R HA 0.749 5.089 4.340 0.000 0.000 0.317 24 R C -0.475 175.907 176.300 0.136 0.000 0.968 24 R CA -0.091 56.117 56.100 0.180 0.000 0.849 24 R CB 1.160 31.533 30.300 0.120 0.000 1.128 24 R HN 0.832 nan 8.270 nan 0.000 0.448 25 A N 2.695 125.615 122.820 0.167 0.000 2.312 25 A HA 0.282 4.602 4.320 0.000 0.000 0.326 25 A C 0.909 178.539 177.584 0.076 0.000 1.172 25 A CA -0.367 51.730 52.037 0.101 0.000 0.821 25 A CB 1.272 20.346 19.000 0.123 0.000 1.166 25 A HN 1.017 nan 8.150 nan 0.000 0.493 26 S N 1.097 116.825 115.700 0.046 0.000 2.474 26 S HA -0.058 4.412 4.470 0.000 0.000 0.235 26 S C 0.669 175.293 174.600 0.040 0.000 0.997 26 S CA 1.214 59.437 58.200 0.038 0.000 0.949 26 S CB -0.448 62.768 63.200 0.026 0.000 0.766 26 S HN 0.944 nan 8.310 nan 0.000 0.517 27 Q N -0.601 119.226 119.800 0.046 0.000 2.693 27 Q HA 0.571 4.911 4.340 0.000 0.000 0.306 27 Q C -1.285 174.755 176.000 0.066 0.000 0.969 27 Q CA -0.963 54.868 55.803 0.048 0.000 0.757 27 Q CB 1.052 29.813 28.738 0.039 0.000 1.494 27 Q HN 0.004 nan 8.270 nan 0.000 0.459 28 S N 0.430 116.167 115.700 0.061 0.000 2.474 28 S HA 0.409 4.879 4.470 0.000 0.000 0.276 28 S C 0.398 175.050 174.600 0.087 0.000 1.227 28 S CA -0.608 57.638 58.200 0.077 0.000 1.050 28 S CB -0.321 62.910 63.200 0.052 0.000 0.939 28 S HN 0.527 nan 8.310 nan 0.000 0.490 29 I N 2.550 123.200 120.570 0.133 0.000 3.817 29 I HA 0.534 4.704 4.170 0.000 0.000 0.325 29 I C 0.931 177.131 176.117 0.139 0.000 1.550 29 I CA -0.394 60.969 61.300 0.104 0.000 1.100 29 I CB -0.272 37.750 38.000 0.038 0.000 1.216 29 I HN 0.804 nan 8.210 nan 0.000 0.481 30 G N 2.963 111.859 108.800 0.161 0.000 2.596 30 G HA2 -0.392 3.568 3.960 0.000 0.000 0.304 30 G HA3 -0.392 3.568 3.960 0.000 0.000 0.304 30 G C 0.657 175.713 174.900 0.259 0.000 1.189 30 G CA 1.013 46.205 45.100 0.154 0.000 0.986 30 G HN 0.689 nan 8.290 nan 0.000 0.548 31 T N -2.167 112.521 114.554 0.223 0.000 3.182 31 T HA 0.412 4.762 4.350 0.000 0.000 0.277 31 T C 0.131 174.896 174.700 0.107 0.000 1.013 31 T CA 0.767 63.036 62.100 0.282 0.000 0.900 31 T CB 0.570 69.583 68.868 0.241 0.000 1.098 31 T HN 0.359 nan 8.240 nan 0.000 0.543 32 D N 2.106 122.501 120.400 -0.008 0.000 2.767 32 D HA 0.337 4.977 4.640 0.000 0.000 0.231 32 D C -0.511 175.371 176.300 -0.695 0.000 1.105 32 D CA 0.044 53.902 54.000 -0.237 0.000 1.024 32 D CB -0.020 40.718 40.800 -0.104 0.000 1.123 32 D HN 0.394 nan 8.370 nan 0.000 0.470 33 I N 0.865 120.870 120.570 -0.941 0.000 2.647 33 I HA 0.239 4.409 4.170 0.000 0.000 0.295 33 I C -1.169 174.236 176.117 -1.186 0.000 1.078 33 I CA -0.643 59.968 61.300 -1.149 0.000 1.048 33 I CB 1.777 38.969 38.000 -1.347 0.000 1.239 33 I HN 0.055 nan 8.210 nan 0.000 0.421 34 H N 4.358 123.095 119.070 -0.555 0.000 2.806 34 H HA 0.354 4.910 4.556 0.000 0.000 0.367 34 H C -1.795 173.244 175.328 -0.482 0.000 1.136 34 H CA -0.575 55.203 56.048 -0.449 0.000 1.178 34 H CB 1.251 30.746 29.762 -0.444 0.000 1.718 34 H HN 0.565 nan 8.280 nan 0.000 0.540 35 W N 1.822 122.967 121.300 -0.258 0.000 2.587 35 W HA 0.441 5.101 4.660 0.000 0.000 0.324 35 W C -0.926 175.364 176.519 -0.381 0.000 1.040 35 W CA -0.521 56.733 57.345 -0.152 0.000 1.222 35 W CB 1.165 30.604 29.460 -0.036 0.000 1.381 35 W HN 0.410 nan 8.180 nan 0.000 0.483 36 Y N 1.172 121.672 120.300 0.332 0.000 2.485 36 Y HA 0.368 4.918 4.550 0.000 0.000 0.345 36 Y C 0.027 175.995 175.900 0.113 0.000 0.998 36 Y CA -1.424 56.787 58.100 0.185 0.000 1.059 36 Y CB 1.855 40.407 38.460 0.154 0.000 1.234 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.497 122.345 119.800 0.079 0.000 2.256 37 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 37 Q C -1.374 174.552 176.000 -0.124 0.000 0.936 37 Q CA -0.798 54.857 55.803 -0.246 0.000 0.903 37 Q CB 1.558 30.121 28.738 -0.291 0.000 1.263 37 Q HN 0.803 nan 8.270 nan 0.000 0.440 38 Q N 4.007 123.696 119.800 -0.184 0.000 2.337 38 Q HA 0.325 4.665 4.340 0.000 0.000 0.260 38 Q C -1.215 174.720 176.000 -0.108 0.000 0.982 38 Q CA -0.449 55.307 55.803 -0.077 0.000 0.734 38 Q CB 1.225 29.985 28.738 0.037 0.000 1.272 38 Q HN 0.641 nan 8.270 nan 0.000 0.461 39 R N 0.871 121.315 120.500 -0.093 0.000 2.637 39 R HA 0.266 4.606 4.340 0.000 0.000 0.269 39 R C -0.136 176.139 176.300 -0.041 0.000 1.089 39 R CA -0.256 55.803 56.100 -0.067 0.000 1.177 39 R CB 0.535 30.804 30.300 -0.051 0.000 1.091 39 R HN 0.480 nan 8.270 nan 0.000 0.540 40 T N 3.624 118.159 114.554 -0.031 0.000 2.822 40 T HA -0.059 4.291 4.350 0.000 0.000 0.288 40 T C 0.617 175.304 174.700 -0.022 0.000 0.991 40 T CA 0.455 62.544 62.100 -0.019 0.000 1.176 40 T CB -0.144 68.715 68.868 -0.016 0.000 0.951 40 T HN 0.703 nan 8.240 nan 0.000 0.526 41 N N -0.263 118.425 118.700 -0.020 0.000 2.924 41 N HA -0.140 4.600 4.740 0.000 0.000 0.210 41 N C 0.739 176.231 175.510 -0.031 0.000 0.902 41 N CA 1.740 54.776 53.050 -0.024 0.000 1.061 41 N CB -1.550 36.923 38.487 -0.022 0.000 0.985 41 N HN 0.774 nan 8.380 nan 0.000 0.600 42 G N 0.242 109.022 108.800 -0.034 0.000 2.634 42 G HA2 0.481 4.442 3.960 0.000 0.000 0.255 42 G HA3 0.481 4.442 3.960 0.000 0.000 0.255 42 G C 0.346 175.219 174.900 -0.046 0.000 1.205 42 G CA 0.562 45.640 45.100 -0.037 0.000 0.884 42 G HN 0.408 nan 8.290 nan 0.000 0.549 43 S N 0.230 115.902 115.700 -0.048 0.000 2.713 43 S HA 0.632 5.102 4.470 0.000 0.000 0.283 43 S C -2.726 171.841 174.600 -0.054 0.000 1.161 43 S CA -1.288 56.874 58.200 -0.064 0.000 0.999 43 S CB 1.633 64.796 63.200 -0.061 0.000 1.039 43 S HN 0.363 nan 8.310 nan 0.000 0.548 44 P HA 0.286 nan 4.420 nan 0.000 0.268 44 P C -0.763 176.574 177.300 0.062 0.000 1.205 44 P CA -0.178 62.909 63.100 -0.022 0.000 0.771 44 P CB 0.328 31.940 31.700 -0.146 0.000 0.858 45 R N 3.310 123.879 120.500 0.116 0.000 2.476 45 R HA 0.374 4.714 4.340 0.000 0.000 0.305 45 R C -0.772 175.600 176.300 0.120 0.000 0.965 45 R CA -0.768 55.386 56.100 0.089 0.000 0.867 45 R CB 0.698 30.994 30.300 -0.007 0.000 1.176 45 R HN 0.467 nan 8.270 nan 0.000 0.447 46 L N 7.228 128.515 121.223 0.107 0.000 2.500 46 L HA 0.036 4.376 4.340 0.000 0.000 0.272 46 L C 0.258 177.030 176.870 -0.163 0.000 1.149 46 L CA 0.371 55.121 54.840 -0.149 0.000 0.897 46 L CB 0.563 42.547 42.059 -0.124 0.000 1.178 46 L HN 0.927 nan 8.230 nan 0.000 0.473 47 L N 5.934 127.039 121.223 -0.196 0.000 2.189 47 L HA 0.175 4.515 4.340 0.000 0.000 0.199 47 L C 0.248 177.063 176.870 -0.092 0.000 1.074 47 L CA 0.513 55.240 54.840 -0.188 0.000 0.783 47 L CB 0.176 42.087 42.059 -0.247 0.000 0.955 47 L HN 0.497 nan 8.230 nan 0.000 0.460 48 I N 0.477 121.034 120.570 -0.021 0.000 2.686 48 I HA 0.271 4.441 4.170 0.000 0.000 0.295 48 I C -0.617 175.549 176.117 0.080 0.000 1.114 48 I CA -0.513 60.834 61.300 0.078 0.000 1.038 48 I CB 1.992 40.091 38.000 0.165 0.000 1.238 48 I HN 0.168 nan 8.210 nan 0.000 0.420 49 K N 3.871 124.336 120.400 0.110 0.000 2.328 49 K HA 0.541 4.861 4.320 0.000 0.000 0.246 49 K C -1.101 175.651 176.600 0.253 0.000 0.955 49 K CA -0.621 55.757 56.287 0.152 0.000 0.817 49 K CB 1.521 34.052 32.500 0.052 0.000 1.208 49 K HN 0.343 nan 8.250 nan 0.000 0.432 50 Y N 0.975 121.413 120.300 0.230 0.000 3.108 50 Y HA -0.342 4.208 4.550 0.000 0.000 0.208 50 Y C 1.043 176.984 175.900 0.069 0.000 1.245 50 Y CA 1.212 59.345 58.100 0.054 0.000 1.171 50 Y CB -2.324 36.193 38.460 0.096 0.000 1.331 50 Y HN 1.071 nan 8.280 nan 0.000 0.534 51 A N -1.703 121.206 122.820 0.148 0.000 2.624 51 A HA -0.390 3.930 4.320 0.000 0.000 0.235 51 A C 1.729 179.489 177.584 0.293 0.000 0.588 51 A CA 2.752 54.963 52.037 0.290 0.000 1.172 51 A CB -2.090 17.132 19.000 0.370 0.000 1.370 51 A HN 1.636 nan 8.150 nan 0.000 0.695 52 S N -1.038 114.798 115.700 0.227 0.000 2.744 52 S HA 0.353 4.823 4.470 0.000 0.000 0.265 52 S C -0.053 174.632 174.600 0.141 0.000 1.065 52 S CA 0.530 58.831 58.200 0.168 0.000 1.191 52 S CB 0.121 63.402 63.200 0.135 0.000 1.150 52 S HN 0.672 nan 8.310 nan 0.000 0.646 53 E N 3.401 123.699 120.200 0.164 0.000 2.259 53 E HA 0.386 4.736 4.350 0.000 0.000 0.281 53 E C -0.033 176.633 176.600 0.109 0.000 1.037 53 E CA -0.250 56.230 56.400 0.134 0.000 0.854 53 E CB 1.098 30.896 29.700 0.164 0.000 1.051 53 E HN 0.552 nan 8.360 nan 0.000 0.409 54 S N 3.526 119.275 115.700 0.083 0.000 2.593 54 S HA 0.323 4.793 4.470 0.000 0.000 0.269 54 S C 0.200 174.829 174.600 0.049 0.000 1.334 54 S CA -0.671 57.568 58.200 0.065 0.000 1.015 54 S CB 0.727 63.964 63.200 0.062 0.000 0.912 54 S HN 0.335 nan 8.310 nan 0.000 0.541 55 I N 1.482 122.069 120.570 0.029 0.000 2.569 55 I HA 0.305 4.475 4.170 0.000 0.000 0.296 55 I C 0.255 176.379 176.117 0.012 0.000 1.028 55 I CA -0.620 60.688 61.300 0.012 0.000 1.082 55 I CB 1.614 39.604 38.000 -0.017 0.000 1.264 55 I HN 0.707 nan 8.210 nan 0.000 0.429 56 S N 3.463 119.170 115.700 0.013 0.000 2.546 56 S HA 0.346 4.816 4.470 0.000 0.000 0.290 56 S C 1.125 175.729 174.600 0.007 0.000 1.290 56 S CA 0.630 58.838 58.200 0.013 0.000 1.069 56 S CB 0.596 63.804 63.200 0.013 0.000 0.846 56 S HN 1.137 nan 8.310 nan 0.000 0.495 57 G N 1.841 110.648 108.800 0.012 0.000 2.175 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 57 G C -0.038 174.866 174.900 0.007 0.000 0.982 57 G CA -0.374 44.731 45.100 0.008 0.000 0.641 57 G HN 0.568 nan 8.290 nan 0.000 0.527 58 I N 1.711 122.287 120.570 0.010 0.000 2.359 58 I HA 0.376 4.546 4.170 0.000 0.000 0.294 58 I C -1.842 174.334 176.117 0.099 0.000 0.987 58 I CA -3.064 58.244 61.300 0.013 0.000 1.225 58 I CB 0.632 38.606 38.000 -0.044 0.000 1.366 58 I HN -0.161 nan 8.210 nan 0.000 0.466 59 P HA 0.083 nan 4.420 nan 0.000 0.262 59 P C 0.928 178.358 177.300 0.217 0.000 1.182 59 P CA 0.182 63.406 63.100 0.206 0.000 0.761 59 P CB 0.427 32.291 31.700 0.273 0.000 0.795 60 S N 3.212 118.981 115.700 0.115 0.000 2.413 60 S HA -0.278 4.192 4.470 0.000 0.000 0.237 60 S C 1.557 176.191 174.600 0.057 0.000 1.044 60 S CA 1.489 59.736 58.200 0.078 0.000 1.024 60 S CB -0.576 62.647 63.200 0.039 0.000 0.829 60 S HN 0.645 nan 8.310 nan 0.000 0.475 61 R N 0.570 121.078 120.500 0.014 0.000 2.316 61 R HA 0.070 4.410 4.340 0.000 0.000 0.202 61 R C -0.427 175.736 176.300 -0.228 0.000 1.029 61 R CA 0.385 56.414 56.100 -0.117 0.000 1.018 61 R CB -0.579 29.611 30.300 -0.184 0.000 0.888 61 R HN 0.336 nan 8.270 nan 0.000 0.471 62 F N 2.326 122.268 119.950 -0.014 0.000 2.420 62 F HA 0.221 4.748 4.527 0.000 0.000 0.352 62 F C 0.752 176.532 175.800 -0.033 0.000 1.108 62 F CA 0.106 58.090 58.000 -0.026 0.000 1.162 62 F CB 1.401 40.402 39.000 0.001 0.000 1.118 62 F HN 0.109 nan 8.300 nan 0.000 0.510 63 S N 1.717 117.474 115.700 0.096 0.000 2.596 63 S HA 0.943 5.413 4.470 0.000 0.000 0.270 63 S C -0.770 173.828 174.600 -0.003 0.000 1.155 63 S CA -0.690 57.540 58.200 0.050 0.000 0.827 63 S CB 1.769 64.979 63.200 0.016 0.000 1.130 63 S HN 0.931 nan 8.310 nan 0.000 0.467 64 G N 0.040 108.857 108.800 0.029 0.000 2.660 64 G HA2 0.772 4.732 3.960 0.000 0.000 0.294 64 G HA3 0.772 4.732 3.960 0.000 0.000 0.294 64 G C -0.880 174.084 174.900 0.106 0.000 1.369 64 G CA -0.299 44.827 45.100 0.043 0.000 0.912 64 G HN 1.729 nan 8.290 nan 0.000 0.479 65 S N -1.180 114.611 115.700 0.151 0.000 2.625 65 S HA 0.962 5.432 4.470 0.000 0.000 0.271 65 S C -0.103 174.595 174.600 0.163 0.000 1.161 65 S CA 0.045 58.321 58.200 0.127 0.000 0.820 65 S CB 1.684 64.915 63.200 0.052 0.000 1.137 65 S HN 2.720 nan 8.310 nan 0.000 0.470 66 G N 0.048 108.875 108.800 0.044 0.000 2.459 66 G HA2 0.464 4.424 3.960 0.000 0.000 0.685 66 G HA3 0.464 4.424 3.960 0.000 0.000 0.685 66 G C -0.656 174.101 174.900 -0.238 0.000 1.303 66 G CA -0.081 44.916 45.100 -0.172 0.000 0.907 66 G HN 2.337 nan 8.290 nan 0.000 0.632 67 S N -0.883 114.512 115.700 -0.508 0.000 2.567 67 S HA 0.987 5.457 4.470 0.000 0.000 0.270 67 S C 0.930 175.290 174.600 -0.400 0.000 1.152 67 S CA 0.689 58.701 58.200 -0.312 0.000 0.835 67 S CB 1.393 64.558 63.200 -0.058 0.000 1.115 67 S HN 3.078 nan 8.310 nan 0.000 0.459 68 G N 1.559 110.306 108.800 -0.089 0.000 3.031 68 G HA2 -0.312 3.648 3.960 0.000 0.000 0.289 68 G HA3 -0.312 3.648 3.960 0.000 0.000 0.289 68 G C 0.860 175.799 174.900 0.066 0.000 1.393 68 G CA 1.269 46.362 45.100 -0.012 0.000 1.010 68 G HN 2.277 nan 8.290 nan 0.000 0.579 69 T N -1.902 112.616 114.554 -0.059 0.000 3.043 69 T HA 0.510 4.860 4.350 0.000 0.000 0.272 69 T C 0.002 174.699 174.700 -0.005 0.000 0.990 69 T CA 1.135 63.284 62.100 0.081 0.000 0.897 69 T CB 0.768 69.670 68.868 0.057 0.000 1.111 69 T HN 0.424 nan 8.240 nan 0.000 0.529 70 D N 0.478 120.645 120.400 -0.388 0.000 2.502 70 D HA 0.664 5.304 4.640 0.000 0.000 0.249 70 D C -1.414 174.507 176.300 -0.632 0.000 1.092 70 D CA -0.276 53.550 54.000 -0.291 0.000 0.839 70 D CB 1.289 41.992 40.800 -0.161 0.000 1.264 70 D HN 0.216 nan 8.370 nan 0.000 0.511 71 F N 0.425 120.458 119.950 0.137 0.000 2.601 71 F HA 0.604 5.131 4.527 0.000 0.000 0.309 71 F C -0.058 175.943 175.800 0.335 0.000 1.089 71 F CA -0.695 57.444 58.000 0.231 0.000 0.940 71 F CB 2.561 41.706 39.000 0.241 0.000 1.273 71 F HN -0.017 nan 8.300 nan 0.000 0.450 72 T N 3.001 117.850 114.554 0.491 0.000 2.971 72 T HA 0.522 4.872 4.350 0.000 0.000 0.304 72 T C -1.792 172.888 174.700 -0.034 0.000 1.038 72 T CA -0.455 61.782 62.100 0.227 0.000 1.007 72 T CB 1.771 70.690 68.868 0.084 0.000 1.055 72 T HN 0.474 nan 8.240 nan 0.000 0.451 73 L N 2.854 123.810 121.223 -0.445 0.000 2.305 73 L HA 0.812 5.152 4.340 0.000 0.000 0.284 73 L C -0.626 176.078 176.870 -0.277 0.000 1.013 73 L CA 0.132 54.534 54.840 -0.730 0.000 0.819 73 L CB 1.447 42.531 42.059 -1.625 0.000 1.227 73 L HN 0.590 nan 8.230 nan 0.000 0.417 74 S N 5.641 121.218 115.700 -0.204 0.000 2.513 74 S HA 0.699 5.169 4.470 0.000 0.000 0.299 74 S C -0.569 173.895 174.600 -0.228 0.000 1.087 74 S CA -0.452 57.626 58.200 -0.202 0.000 1.012 74 S CB 1.396 64.500 63.200 -0.161 0.000 1.044 74 S HN 0.532 nan 8.310 nan 0.000 0.485 75 I N 2.861 123.238 120.570 -0.322 0.000 2.382 75 I HA 0.290 4.460 4.170 0.000 0.000 0.285 75 I C -0.357 175.566 176.117 -0.322 0.000 1.007 75 I CA -0.582 60.441 61.300 -0.461 0.000 1.142 75 I CB 1.181 38.854 38.000 -0.544 0.000 1.289 75 I HN 0.559 nan 8.210 nan 0.000 0.453 76 N N 4.192 122.731 118.700 -0.268 0.000 2.452 76 N HA 0.069 4.809 4.740 0.000 0.000 0.266 76 N C 0.229 175.629 175.510 -0.184 0.000 1.175 76 N CA 0.130 53.068 53.050 -0.185 0.000 0.945 76 N CB 0.514 38.921 38.487 -0.132 0.000 1.063 76 N HN 0.666 nan 8.380 nan 0.000 0.472 77 S N 1.175 116.784 115.700 -0.151 0.000 3.829 77 S HA -0.150 4.320 4.470 0.000 0.000 0.461 77 S C -0.023 174.498 174.600 -0.132 0.000 0.849 77 S CA -0.504 57.623 58.200 -0.121 0.000 1.323 77 S CB -1.143 62.001 63.200 -0.094 0.000 0.872 77 S HN 0.373 nan 8.310 nan 0.000 0.613 78 V N 3.822 123.653 119.914 -0.139 0.000 2.814 78 V HA 0.263 4.383 4.120 0.000 0.000 0.307 78 V C 0.713 176.763 176.094 -0.074 0.000 1.089 78 V CA 1.531 63.760 62.300 -0.119 0.000 1.212 78 V CB 0.546 32.305 31.823 -0.107 0.000 0.912 78 V HN 0.818 nan 8.190 nan 0.000 0.497 79 E N 2.317 122.490 120.200 -0.045 0.000 2.433 79 E HA 0.405 4.755 4.350 0.000 0.000 0.278 79 E C 0.404 177.004 176.600 -0.001 0.000 0.976 79 E CA -0.394 55.990 56.400 -0.026 0.000 0.793 79 E CB 1.470 31.156 29.700 -0.022 0.000 1.311 79 E HN 0.255 nan 8.360 nan 0.000 0.460 80 S N 0.525 116.216 115.700 -0.015 0.000 2.389 80 S HA -0.304 4.166 4.470 0.000 0.000 0.231 80 S C 1.528 176.136 174.600 0.014 0.000 1.052 80 S CA 2.185 60.374 58.200 -0.018 0.000 1.053 80 S CB -0.574 62.601 63.200 -0.041 0.000 0.886 80 S HN 0.719 nan 8.310 nan 0.000 0.456 81 E N 1.096 121.315 120.200 0.031 0.000 2.333 81 E HA -0.191 4.159 4.350 0.000 0.000 0.198 81 E C 0.501 177.170 176.600 0.116 0.000 1.007 81 E CA 1.283 57.716 56.400 0.056 0.000 0.845 81 E CB -0.257 29.479 29.700 0.060 0.000 0.766 81 E HN 0.394 nan 8.360 nan 0.000 0.507 82 D N 0.986 121.480 120.400 0.156 0.000 2.363 82 D HA 0.067 4.707 4.640 0.000 0.000 0.220 82 D C 0.557 177.040 176.300 0.305 0.000 0.994 82 D CA 0.309 54.485 54.000 0.294 0.000 0.890 82 D CB -0.015 40.931 40.800 0.243 0.000 0.906 82 D HN 0.315 nan 8.370 nan 0.000 0.530 83 I N 1.341 122.009 120.570 0.164 0.000 2.587 83 I HA 0.196 4.366 4.170 0.000 0.000 0.284 83 I C 0.568 176.742 176.117 0.096 0.000 1.134 83 I CA 0.139 61.521 61.300 0.137 0.000 1.410 83 I CB 0.307 38.332 38.000 0.042 0.000 1.392 83 I HN -0.081 nan 8.210 nan 0.000 0.545 84 A N 5.562 128.449 122.820 0.113 0.000 2.456 84 A HA 0.456 4.776 4.320 0.000 0.000 0.294 84 A C -1.403 176.115 177.584 -0.109 0.000 1.057 84 A CA -0.899 51.086 52.037 -0.087 0.000 0.623 84 A CB 0.811 19.609 19.000 -0.338 0.000 1.338 84 A HN 0.671 nan 8.150 nan 0.000 0.464 85 N N -0.584 117.975 118.700 -0.235 0.000 2.509 85 N HA 0.609 5.349 4.740 0.000 0.000 0.287 85 N C -1.740 173.443 175.510 -0.544 0.000 1.121 85 N CA -0.004 52.887 53.050 -0.265 0.000 0.977 85 N CB 0.913 39.264 38.487 -0.228 0.000 1.167 85 N HN 0.499 nan 8.380 nan 0.000 0.476 86 Y N 1.270 121.317 120.300 -0.422 0.000 2.338 86 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 86 Y C -0.985 174.724 175.900 -0.317 0.000 0.968 86 Y CA -0.673 57.226 58.100 -0.336 0.000 1.123 86 Y CB 0.847 38.914 38.460 -0.656 0.000 1.165 86 Y HN 0.449 nan 8.280 nan 0.000 0.452 87 Y N 1.888 122.352 120.300 0.273 0.000 2.429 87 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 87 Y C 0.305 176.309 175.900 0.172 0.000 1.004 87 Y CA -1.232 56.997 58.100 0.216 0.000 1.075 87 Y CB 1.383 39.936 38.460 0.155 0.000 1.214 87 Y HN 0.728 nan 8.280 nan 0.000 0.455 88 c N 1.659 120.256 118.600 -0.006 0.000 2.349 88 c HA 0.827 5.397 4.570 0.000 0.000 0.361 88 c C -0.703 173.287 174.090 -0.167 0.000 1.189 88 c CA -0.606 55.410 56.329 -0.522 0.000 2.155 88 c CB 1.492 43.341 42.510 -1.102 0.000 2.336 88 c HN 0.860 nan 8.230 nan 0.000 0.540 89 Q N 1.618 121.220 119.800 -0.330 0.000 2.313 89 Q HA 0.382 4.722 4.340 0.000 0.000 0.260 89 Q C -1.692 174.031 176.000 -0.461 0.000 0.972 89 Q CA 0.057 55.642 55.803 -0.363 0.000 0.886 89 Q CB 2.251 30.816 28.738 -0.289 0.000 1.373 89 Q HN 1.030 nan 8.270 nan 0.000 0.416 90 Q N 0.853 120.371 119.800 -0.469 0.000 2.266 90 Q HA 0.637 4.977 4.340 0.000 0.000 0.261 90 Q C -0.373 175.346 176.000 -0.468 0.000 0.985 90 Q CA -0.320 55.205 55.803 -0.464 0.000 0.873 90 Q CB 1.857 30.388 28.738 -0.344 0.000 1.306 90 Q HN 0.525 nan 8.270 nan 0.000 0.447 91 S N 0.525 115.953 115.700 -0.452 0.000 2.846 91 S HA 0.164 4.634 4.470 0.000 0.000 0.249 91 S C 0.459 175.005 174.600 -0.089 0.000 1.028 91 S CA -0.143 57.747 58.200 -0.517 0.000 1.043 91 S CB -0.203 62.632 63.200 -0.609 0.000 0.990 91 S HN 0.687 nan 8.310 nan 0.000 0.564 92 N N 2.054 120.722 118.700 -0.054 0.000 2.171 92 N HA 0.087 4.827 4.740 0.000 0.000 0.184 92 N C 0.423 176.000 175.510 0.111 0.000 1.021 92 N CA 1.018 54.089 53.050 0.035 0.000 0.854 92 N CB 0.178 38.669 38.487 0.007 0.000 0.994 92 N HN 0.418 nan 8.380 nan 0.000 0.426 93 R N -1.619 118.958 120.500 0.129 0.000 2.771 93 R HA 0.223 4.563 4.340 0.000 0.000 0.274 93 R C -1.653 174.789 176.300 0.237 0.000 0.987 93 R CA -0.873 55.332 56.100 0.175 0.000 0.908 93 R CB 1.246 31.616 30.300 0.115 0.000 1.213 93 R HN 0.116 nan 8.270 nan 0.000 0.468 94 W N 4.918 126.261 121.300 0.072 0.000 2.261 94 W HA 0.306 4.966 4.660 0.000 0.000 0.323 94 W C -1.705 174.812 176.519 -0.003 0.000 1.243 94 W CA -0.988 56.362 57.345 0.008 0.000 1.210 94 W CB 0.626 30.056 29.460 -0.050 0.000 1.149 94 W HN 0.390 nan 8.180 nan 0.000 0.562 95 P HA 0.209 nan 4.420 nan 0.000 0.276 95 P C -0.772 176.236 177.300 -0.487 0.000 1.261 95 P CA -0.249 61.984 63.100 -1.445 0.000 0.800 95 P CB 0.672 31.458 31.700 -1.523 0.000 1.066 96 F N 0.119 119.742 119.950 -0.545 0.000 2.553 96 F HA 0.173 4.700 4.527 0.000 0.000 0.356 96 F C 1.464 177.006 175.800 -0.430 0.000 1.142 96 F CA 0.021 57.781 58.000 -0.400 0.000 1.322 96 F CB 0.609 39.385 39.000 -0.375 0.000 1.126 96 F HN 0.321 nan 8.300 nan 0.000 0.599 97 T N -0.780 113.629 114.554 -0.241 0.000 2.865 97 T HA 0.654 5.004 4.350 0.000 0.000 0.294 97 T C -1.149 173.302 174.700 -0.416 0.000 1.119 97 T CA -0.900 61.048 62.100 -0.252 0.000 1.007 97 T CB 2.063 70.851 68.868 -0.133 0.000 1.225 97 T HN 0.255 nan 8.240 nan 0.000 0.515 98 F N -0.123 119.773 119.950 -0.090 0.000 2.546 98 F HA 0.695 5.222 4.527 0.000 0.000 0.320 98 F C 1.064 176.843 175.800 -0.035 0.000 1.076 98 F CA -0.578 57.373 58.000 -0.082 0.000 0.928 98 F CB 1.979 40.908 39.000 -0.117 0.000 1.189 98 F HN 1.034 nan 8.300 nan 0.000 0.465 99 G N 0.083 109.012 108.800 0.215 0.000 2.606 99 G HA2 0.322 4.282 3.960 0.000 0.000 0.252 99 G HA3 0.322 4.282 3.960 0.000 0.000 0.252 99 G C 0.719 175.777 174.900 0.262 0.000 1.206 99 G CA 0.028 45.229 45.100 0.168 0.000 0.861 99 G HN 0.768 nan 8.290 nan 0.000 0.561 100 S N -0.534 115.271 115.700 0.175 0.000 2.453 100 S HA 0.360 4.830 4.470 0.000 0.000 0.231 100 S C 1.266 175.965 174.600 0.165 0.000 1.005 100 S CA 0.671 58.971 58.200 0.167 0.000 0.949 100 S CB -0.422 62.839 63.200 0.102 0.000 0.774 100 S HN 2.394 nan 8.310 nan 0.000 0.510 101 G N -0.563 108.258 108.800 0.035 0.000 2.770 101 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 101 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 101 G C -0.760 174.052 174.900 -0.148 0.000 1.180 101 G CA -0.580 44.298 45.100 -0.369 0.000 0.767 101 G HN 0.404 nan 8.290 nan 0.000 0.646 102 T N 1.894 116.364 114.554 -0.141 0.000 2.841 102 T HA 0.568 4.918 4.350 0.000 0.000 0.285 102 T C 0.091 174.836 174.700 0.076 0.000 0.991 102 T CA -0.607 61.525 62.100 0.053 0.000 0.966 102 T CB 1.810 70.816 68.868 0.231 0.000 0.962 102 T HN 0.678 nan 8.240 nan 0.000 0.438 103 K N 2.897 123.372 120.400 0.124 0.000 2.211 103 K HA 0.530 4.851 4.320 0.000 0.000 0.275 103 K C -0.746 176.016 176.600 0.269 0.000 1.024 103 K CA -0.808 55.574 56.287 0.159 0.000 0.887 103 K CB 0.656 33.216 32.500 0.100 0.000 1.084 103 K HN 0.331 nan 8.250 nan 0.000 0.463 104 L N 4.573 126.014 121.223 0.363 0.000 2.312 104 L HA 0.320 4.660 4.340 0.000 0.000 0.281 104 L C -0.887 176.108 176.870 0.208 0.000 1.070 104 L CA 0.354 55.398 54.840 0.340 0.000 0.805 104 L CB 0.942 43.279 42.059 0.462 0.000 1.174 104 L HN 0.768 nan 8.230 nan 0.000 0.434 105 E N 4.754 125.044 120.200 0.149 0.000 2.292 105 E HA 0.510 4.860 4.350 0.000 0.000 0.272 105 E C -1.396 175.257 176.600 0.088 0.000 0.881 105 E CA -0.779 55.695 56.400 0.123 0.000 0.754 105 E CB 1.710 31.508 29.700 0.162 0.000 1.201 105 E HN 0.557 nan 8.360 nan 0.000 0.425 106 I N 1.971 122.571 120.570 0.050 0.000 2.488 106 I HA 0.275 4.445 4.170 0.000 0.000 0.299 106 I C 0.072 176.174 176.117 -0.024 0.000 0.984 106 I CA -0.976 60.320 61.300 -0.006 0.000 1.250 106 I CB 1.477 39.443 38.000 -0.056 0.000 1.389 106 I HN 0.413 nan 8.210 nan 0.000 0.488 107 K N 6.274 126.662 120.400 -0.019 0.000 2.296 107 K HA 0.287 4.607 4.320 0.000 0.000 0.257 107 K C -0.374 176.145 176.600 -0.136 0.000 1.088 107 K CA -0.542 55.746 56.287 0.002 0.000 0.980 107 K CB 0.621 33.191 32.500 0.116 0.000 1.430 107 K HN 0.533 nan 8.250 nan 0.000 0.441 108 R N 0.694 120.936 120.500 -0.430 0.000 2.541 108 R HA 0.581 4.921 4.340 0.000 0.000 0.263 108 R C -0.080 176.134 176.300 -0.142 0.000 1.112 108 R CA -0.836 55.084 56.100 -0.300 0.000 1.170 108 R CB 0.406 30.490 30.300 -0.360 0.000 1.167 108 R HN 0.256 nan 8.270 nan 0.000 0.582 109 A N 0.769 123.574 122.820 -0.026 0.000 2.425 109 A HA 0.100 4.421 4.320 0.000 0.000 0.242 109 A C -0.292 177.411 177.584 0.197 0.000 1.077 109 A CA -0.441 51.649 52.037 0.088 0.000 0.781 109 A CB -0.040 18.995 19.000 0.058 0.000 1.020 109 A HN 0.801 nan 8.150 nan 0.000 0.494 110 D N -0.020 120.533 120.400 0.256 0.000 2.378 110 D HA 0.409 5.049 4.640 0.000 0.000 0.238 110 D C 0.025 176.481 176.300 0.260 0.000 1.180 110 D CA 1.443 55.638 54.000 0.325 0.000 0.895 110 D CB 0.862 41.799 40.800 0.229 0.000 1.192 110 D HN 0.752 nan 8.370 nan 0.000 0.438 111 A N 0.442 123.449 122.820 0.312 0.000 2.491 111 A HA 0.557 4.877 4.320 0.000 0.000 0.293 111 A C -0.601 177.112 177.584 0.214 0.000 1.047 111 A CA -0.644 51.527 52.037 0.223 0.000 0.735 111 A CB 1.355 20.467 19.000 0.187 0.000 1.281 111 A HN 0.575 nan 8.150 nan 0.000 0.398 112 A N 3.526 126.431 122.820 0.141 0.000 2.332 112 A HA 0.791 5.111 4.320 0.000 0.000 0.258 112 A C -2.256 175.336 177.584 0.014 0.000 1.087 112 A CA -1.262 50.804 52.037 0.050 0.000 0.802 112 A CB -0.335 18.711 19.000 0.075 0.000 1.042 112 A HN 0.591 nan 8.150 nan 0.000 0.489 113 P HA 0.209 nan 4.420 nan 0.000 0.274 113 P C -0.466 176.860 177.300 0.044 0.000 1.231 113 P CA -0.009 63.113 63.100 0.036 0.000 0.790 113 P CB 0.594 32.226 31.700 -0.113 0.000 0.951 114 T N 1.917 116.524 114.554 0.090 0.000 2.727 114 T HA 0.280 4.630 4.350 0.000 0.000 0.298 114 T C 0.060 174.810 174.700 0.082 0.000 0.942 114 T CA -0.227 61.916 62.100 0.072 0.000 0.997 114 T CB -0.088 68.830 68.868 0.083 0.000 0.917 114 T HN 0.062 nan 8.240 nan 0.000 0.487 115 V N 3.916 123.850 119.914 0.034 0.000 2.481 115 V HA 0.557 4.677 4.120 0.000 0.000 0.286 115 V C 0.229 176.319 176.094 -0.006 0.000 1.042 115 V CA -0.604 61.705 62.300 0.015 0.000 0.928 115 V CB 1.655 33.448 31.823 -0.050 0.000 0.986 115 V HN 0.861 nan 8.190 nan 0.000 0.462 116 S N 4.480 120.179 115.700 -0.001 0.000 2.614 116 S HA 0.638 5.108 4.470 0.000 0.000 0.288 116 S C -0.675 173.727 174.600 -0.331 0.000 1.137 116 S CA -0.350 57.745 58.200 -0.174 0.000 0.992 116 S CB 1.705 64.864 63.200 -0.069 0.000 1.026 116 S HN 0.625 nan 8.310 nan 0.000 0.486 117 I N 2.505 122.807 120.570 -0.448 0.000 2.577 117 I HA 0.702 4.872 4.170 0.000 0.000 0.305 117 I C -1.667 174.055 176.117 -0.659 0.000 0.986 117 I CA -0.778 60.337 61.300 -0.308 0.000 1.189 117 I CB 0.641 38.615 38.000 -0.043 0.000 1.355 117 I HN 0.576 nan 8.210 nan 0.000 0.476 118 F N 6.568 126.437 119.950 -0.134 0.000 2.617 118 F HA 0.490 5.017 4.527 0.000 0.000 0.325 118 F C -2.324 173.231 175.800 -0.408 0.000 1.179 118 F CA -1.676 56.162 58.000 -0.271 0.000 0.965 118 F CB 1.589 40.421 39.000 -0.279 0.000 1.232 118 F HN 0.308 nan 8.300 nan 0.000 0.461 119 P HA 0.236 nan 4.420 nan 0.000 0.275 119 P C -2.519 174.592 177.300 -0.316 0.000 1.228 119 P CA -1.237 61.424 63.100 -0.732 0.000 0.786 119 P CB 0.129 31.303 31.700 -0.876 0.000 0.927 120 P HA -0.013 nan 4.420 nan 0.000 0.267 120 P C -0.025 177.172 177.300 -0.172 0.000 1.201 120 P CA 0.214 63.144 63.100 -0.284 0.000 0.775 120 P CB 0.116 31.537 31.700 -0.465 0.000 0.854 121 S N 0.032 115.651 115.700 -0.134 0.000 2.584 121 S HA 0.139 4.609 4.470 0.000 0.000 0.273 121 S C 1.317 175.882 174.600 -0.059 0.000 1.311 121 S CA 0.095 58.245 58.200 -0.084 0.000 1.034 121 S CB 0.553 63.707 63.200 -0.076 0.000 0.939 121 S HN 0.452 nan 8.310 nan 0.000 0.513 122 S N 1.823 117.505 115.700 -0.030 0.000 2.399 122 S HA -0.163 4.307 4.470 0.000 0.000 0.231 122 S C 1.320 175.912 174.600 -0.014 0.000 1.022 122 S CA 1.140 59.335 58.200 -0.008 0.000 0.983 122 S CB -0.761 62.441 63.200 0.004 0.000 0.803 122 S HN 0.826 nan 8.310 nan 0.000 0.480 123 E N 1.761 121.946 120.200 -0.024 0.000 2.058 123 E HA -0.176 4.174 4.350 0.000 0.000 0.194 123 E C 2.240 178.821 176.600 -0.031 0.000 0.997 123 E CA 1.428 57.813 56.400 -0.024 0.000 0.801 123 E CB -0.406 29.277 29.700 -0.028 0.000 0.746 123 E HN 0.722 nan 8.360 nan 0.000 0.450 124 Q N 0.343 120.114 119.800 -0.048 0.000 2.061 124 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 124 Q C 2.159 178.129 176.000 -0.049 0.000 0.984 124 Q CA 1.353 57.120 55.803 -0.061 0.000 0.846 124 Q CB -0.141 28.540 28.738 -0.096 0.000 0.902 124 Q HN 0.274 nan 8.270 nan 0.000 0.421 125 L N -0.040 121.159 121.223 -0.041 0.000 1.990 125 L HA -0.252 4.088 4.340 0.000 0.000 0.213 125 L C 2.541 179.414 176.870 0.004 0.000 1.072 125 L CA 1.811 56.645 54.840 -0.010 0.000 0.755 125 L CB -0.904 41.172 42.059 0.028 0.000 0.889 125 L HN 0.284 nan 8.230 nan 0.000 0.432 126 T N -0.605 113.950 114.554 0.003 0.000 2.684 126 T HA -0.265 4.085 4.350 0.000 0.000 0.267 126 T C 1.885 176.585 174.700 -0.001 0.000 1.032 126 T CA 1.952 64.054 62.100 0.003 0.000 1.155 126 T CB -0.400 68.468 68.868 -0.001 0.000 0.857 126 T HN 0.410 nan 8.240 nan 0.000 0.457 127 S N 0.128 115.823 115.700 -0.009 0.000 2.507 127 S HA 0.253 4.723 4.470 0.000 0.000 0.235 127 S C 1.841 176.437 174.600 -0.007 0.000 0.988 127 S CA 0.706 58.899 58.200 -0.011 0.000 0.944 127 S CB -0.248 62.940 63.200 -0.020 0.000 0.762 127 S HN 0.871 nan 8.310 nan 0.000 0.526 128 G N 0.398 109.197 108.800 -0.002 0.000 2.144 128 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 128 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 128 G C 0.085 174.984 174.900 -0.000 0.000 0.988 128 G CA -0.385 44.718 45.100 0.005 0.000 0.659 128 G HN 0.939 nan 8.290 nan 0.000 0.522 129 G N -1.070 107.718 108.800 -0.020 0.000 2.574 129 G HA2 0.943 4.903 3.960 0.000 0.000 0.299 129 G HA3 0.943 4.903 3.960 0.000 0.000 0.299 129 G C -0.653 174.191 174.900 -0.094 0.000 1.298 129 G CA 0.017 45.090 45.100 -0.045 0.000 0.952 129 G HN 1.675 nan 8.290 nan 0.000 0.477 130 A N 0.417 123.150 122.820 -0.146 0.000 2.402 130 A HA 0.768 5.088 4.320 0.000 0.000 0.291 130 A C -0.495 176.902 177.584 -0.312 0.000 1.051 130 A CA -0.504 51.344 52.037 -0.314 0.000 0.716 130 A CB 1.635 20.331 19.000 -0.506 0.000 1.223 130 A HN 0.808 nan 8.150 nan 0.000 0.425 131 S N 1.266 116.780 115.700 -0.309 0.000 2.596 131 S HA 0.496 4.966 4.470 0.000 0.000 0.318 131 S C -0.369 174.076 174.600 -0.258 0.000 1.097 131 S CA -0.414 57.635 58.200 -0.251 0.000 1.080 131 S CB 1.261 64.357 63.200 -0.174 0.000 0.991 131 S HN 0.645 nan 8.310 nan 0.000 0.471 132 V N 4.522 124.284 119.914 -0.254 0.000 2.406 132 V HA 0.409 4.529 4.120 0.000 0.000 0.272 132 V C -0.048 176.045 176.094 -0.003 0.000 1.043 132 V CA -0.536 61.706 62.300 -0.097 0.000 0.915 132 V CB 1.168 32.982 31.823 -0.014 0.000 0.988 132 V HN 0.621 nan 8.190 nan 0.000 0.466 133 V N 4.343 124.305 119.914 0.081 0.000 2.513 133 V HA 0.459 4.579 4.120 0.000 0.000 0.299 133 V C -0.147 176.028 176.094 0.135 0.000 1.035 133 V CA -0.469 61.855 62.300 0.040 0.000 0.889 133 V CB 1.772 33.465 31.823 -0.217 0.000 0.988 133 V HN 0.996 nan 8.190 nan 0.000 0.440 134 c N 6.269 124.963 118.600 0.156 0.000 2.441 134 c HA 0.756 5.326 4.570 0.000 0.000 0.318 134 c C -1.033 173.109 174.090 0.086 0.000 1.222 134 c CA -0.595 55.775 56.329 0.068 0.000 1.474 134 c CB 0.361 42.885 42.510 0.024 0.000 2.125 134 c HN 0.673 nan 8.230 nan 0.000 0.479 135 F N 6.604 126.666 119.950 0.187 0.000 2.411 135 F HA 0.528 5.055 4.527 0.000 0.000 0.352 135 F C 0.032 175.882 175.800 0.084 0.000 1.123 135 F CA -1.265 56.819 58.000 0.139 0.000 1.044 135 F CB 1.218 40.335 39.000 0.195 0.000 1.135 135 F HN 0.234 nan 8.300 nan 0.000 0.461 136 L N 4.572 125.961 121.223 0.278 0.000 2.272 136 L HA 0.358 4.698 4.340 0.000 0.000 0.284 136 L C -0.320 176.778 176.870 0.380 0.000 1.045 136 L CA -0.013 54.946 54.840 0.199 0.000 0.842 136 L CB 0.122 42.193 42.059 0.018 0.000 1.224 136 L HN 0.618 nan 8.230 nan 0.000 0.430 137 N N 4.337 123.220 118.700 0.305 0.000 2.321 137 N HA 0.328 5.068 4.740 0.000 0.000 0.299 137 N C -0.332 175.296 175.510 0.197 0.000 1.048 137 N CA -0.674 52.504 53.050 0.214 0.000 0.836 137 N CB 1.368 39.924 38.487 0.116 0.000 1.269 137 N HN 0.470 nan 8.380 nan 0.000 0.486 138 N N 1.420 120.159 118.700 0.065 0.000 2.746 138 N HA -0.169 4.571 4.740 0.000 0.000 0.250 138 N C -1.267 174.305 175.510 0.103 0.000 1.055 138 N CA 0.615 53.675 53.050 0.018 0.000 0.699 138 N CB -1.186 37.320 38.487 0.032 0.000 0.919 138 N HN 0.401 nan 8.380 nan 0.000 0.548 139 F N -0.797 119.214 119.950 0.101 0.000 2.483 139 F HA 0.807 5.334 4.527 0.000 0.000 0.329 139 F C -0.317 175.672 175.800 0.316 0.000 1.064 139 F CA -1.185 56.849 58.000 0.057 0.000 0.986 139 F CB 1.099 39.951 39.000 -0.247 0.000 1.218 139 F HN 0.045 nan 8.300 nan 0.000 0.484 140 Y N 2.327 122.857 120.300 0.383 0.000 2.424 140 Y HA 0.418 4.968 4.550 0.000 0.000 0.323 140 Y C -2.832 173.317 175.900 0.416 0.000 1.174 140 Y CA -2.198 56.122 58.100 0.368 0.000 1.060 140 Y CB 2.183 40.791 38.460 0.246 0.000 1.314 140 Y HN 0.509 nan 8.280 nan 0.000 0.439 141 P HA -0.005 nan 4.420 nan 0.000 0.280 141 P C -0.233 177.042 177.300 -0.042 0.000 1.278 141 P CA 0.124 62.857 63.100 -0.612 0.000 0.787 141 P CB 0.796 32.205 31.700 -0.486 0.000 1.163 142 K N -0.802 119.380 120.400 -0.364 0.000 2.365 142 K HA 0.070 4.390 4.320 0.000 0.000 0.197 142 K C -0.038 176.639 176.600 0.128 0.000 1.042 142 K CA 0.794 56.876 56.287 -0.341 0.000 0.987 142 K CB -0.558 31.293 32.500 -1.082 0.000 0.779 142 K HN 0.339 nan 8.250 nan 0.000 0.484 143 D N 1.745 122.157 120.400 0.020 0.000 2.383 143 D HA 0.232 4.872 4.640 0.000 0.000 0.252 143 D C -0.449 175.924 176.300 0.122 0.000 1.166 143 D CA 0.145 54.161 54.000 0.027 0.000 0.879 143 D CB 0.910 41.666 40.800 -0.074 0.000 1.164 143 D HN 0.040 nan 8.370 nan 0.000 0.462 144 I N 2.064 122.715 120.570 0.134 0.000 2.842 144 I HA 0.217 4.387 4.170 0.000 0.000 0.297 144 I C -1.676 174.495 176.117 0.090 0.000 1.380 144 I CA -0.549 60.782 61.300 0.052 0.000 1.018 144 I CB 2.331 40.175 38.000 -0.260 0.000 1.311 144 I HN 0.139 nan 8.210 nan 0.000 0.439 145 N N 4.551 123.262 118.700 0.019 0.000 2.296 145 N HA 0.614 5.354 4.740 0.000 0.000 0.294 145 N C -1.962 173.539 175.510 -0.015 0.000 1.033 145 N CA -0.290 52.783 53.050 0.039 0.000 0.839 145 N CB 2.821 41.321 38.487 0.022 0.000 1.395 145 N HN 0.433 nan 8.380 nan 0.000 0.479 146 V N 2.998 122.917 119.914 0.009 0.000 2.540 146 V HA 0.481 4.601 4.120 0.000 0.000 0.302 146 V C -0.747 175.325 176.094 -0.037 0.000 1.035 146 V CA -0.590 61.670 62.300 -0.066 0.000 0.873 146 V CB 1.644 33.423 31.823 -0.072 0.000 0.992 146 V HN 0.580 nan 8.190 nan 0.000 0.428 147 K N 5.278 125.603 120.400 -0.126 0.000 2.316 147 K HA 0.483 4.803 4.320 0.000 0.000 0.251 147 K C -1.877 174.614 176.600 -0.181 0.000 0.934 147 K CA -0.652 55.603 56.287 -0.053 0.000 0.802 147 K CB 1.648 34.131 32.500 -0.029 0.000 1.171 147 K HN 0.687 nan 8.250 nan 0.000 0.426 148 W N 3.333 124.639 121.300 0.010 0.000 2.478 148 W HA 0.409 5.069 4.660 0.000 0.000 0.318 148 W C -0.105 176.406 176.519 -0.013 0.000 1.062 148 W CA -0.572 56.780 57.345 0.011 0.000 1.210 148 W CB 1.430 30.907 29.460 0.028 0.000 1.325 148 W HN 0.206 nan 8.180 nan 0.000 0.496 149 K N 3.984 124.496 120.400 0.186 0.000 2.259 149 K HA 0.665 4.985 4.320 0.000 0.000 0.249 149 K C -0.891 175.724 176.600 0.025 0.000 0.942 149 K CA -0.983 55.345 56.287 0.068 0.000 0.816 149 K CB 2.332 34.829 32.500 -0.005 0.000 1.155 149 K HN 0.382 nan 8.250 nan 0.000 0.428 150 I N 1.789 122.297 120.570 -0.104 0.000 2.509 150 I HA 0.088 4.258 4.170 0.000 0.000 0.293 150 I C -0.456 175.492 176.117 -0.281 0.000 1.020 150 I CA -0.634 60.475 61.300 -0.318 0.000 1.088 150 I CB 1.799 39.489 38.000 -0.516 0.000 1.267 150 I HN 0.628 nan 8.210 nan 0.000 0.430 151 D N 5.380 125.599 120.400 -0.301 0.000 2.706 151 D HA -0.217 4.423 4.640 0.000 0.000 0.230 151 D C 1.193 177.427 176.300 -0.111 0.000 1.184 151 D CA 1.589 55.485 54.000 -0.173 0.000 0.628 151 D CB -0.835 39.905 40.800 -0.099 0.000 1.019 151 D HN 1.157 nan 8.370 nan 0.000 0.415 152 G N -1.286 107.452 108.800 -0.104 0.000 2.284 152 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 152 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 152 G C 0.474 175.344 174.900 -0.051 0.000 0.997 152 G CA 0.564 45.625 45.100 -0.066 0.000 0.621 152 G HN 0.570 nan 8.290 nan 0.000 0.534 153 S N 0.677 116.341 115.700 -0.060 0.000 2.462 153 S HA 0.495 4.965 4.470 0.000 0.000 0.294 153 S C 0.198 174.781 174.600 -0.027 0.000 1.144 153 S CA -0.274 57.902 58.200 -0.039 0.000 1.088 153 S CB 1.741 64.918 63.200 -0.038 0.000 1.009 153 S HN 0.580 nan 8.310 nan 0.000 0.484 154 E N 1.966 122.164 120.200 -0.002 0.000 2.481 154 E HA 0.015 4.365 4.350 0.000 0.000 0.263 154 E C -0.097 176.524 176.600 0.035 0.000 0.992 154 E CA 0.151 56.568 56.400 0.028 0.000 0.938 154 E CB 0.466 30.184 29.700 0.030 0.000 0.933 154 E HN 0.334 nan 8.360 nan 0.000 0.453 155 R N 2.485 123.035 120.500 0.083 0.000 2.575 155 R HA 0.191 4.531 4.340 0.000 0.000 0.293 155 R C -0.378 175.982 176.300 0.100 0.000 0.983 155 R CA -0.151 55.989 56.100 0.067 0.000 0.887 155 R CB 1.278 31.608 30.300 0.049 0.000 1.184 155 R HN 0.728 nan 8.270 nan 0.000 0.445 156 Q N 1.347 121.179 119.800 0.054 0.000 2.586 156 Q HA 0.282 4.622 4.340 0.000 0.000 0.243 156 Q C -0.278 175.732 176.000 0.016 0.000 0.846 156 Q CA -0.309 55.529 55.803 0.058 0.000 0.959 156 Q CB 0.302 29.074 28.738 0.057 0.000 1.227 156 Q HN 0.478 nan 8.270 nan 0.000 0.611 157 N N 1.048 119.750 118.700 0.004 0.000 2.407 157 N HA 0.153 4.893 4.740 0.000 0.000 0.250 157 N C 0.577 176.060 175.510 -0.046 0.000 1.236 157 N CA 1.617 54.661 53.050 -0.010 0.000 0.879 157 N CB 0.444 38.930 38.487 -0.001 0.000 1.088 157 N HN 0.491 nan 8.380 nan 0.000 0.450 158 G N -0.374 108.398 108.800 -0.046 0.000 2.176 158 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 158 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 158 G C -0.498 174.321 174.900 -0.134 0.000 1.024 158 G CA 0.247 45.300 45.100 -0.077 0.000 0.755 158 G HN 0.461 nan 8.290 nan 0.000 0.507 159 V N 0.749 120.598 119.914 -0.108 0.000 2.448 159 V HA 0.724 4.844 4.120 0.000 0.000 0.295 159 V C 0.361 176.441 176.094 -0.022 0.000 1.025 159 V CA -0.746 61.476 62.300 -0.129 0.000 0.859 159 V CB 1.911 33.661 31.823 -0.121 0.000 0.988 159 V HN 0.294 nan 8.190 nan 0.000 0.431 160 L N 5.046 126.260 121.223 -0.016 0.000 2.376 160 L HA 0.594 4.934 4.340 0.000 0.000 0.275 160 L C -0.370 176.517 176.870 0.027 0.000 0.987 160 L CA -0.498 54.357 54.840 0.026 0.000 0.828 160 L CB 2.026 44.093 42.059 0.013 0.000 1.249 160 L HN 0.587 nan 8.230 nan 0.000 0.409 161 N N 1.245 119.962 118.700 0.029 0.000 2.476 161 N HA 0.564 5.304 4.740 0.000 0.000 0.276 161 N C -0.781 174.633 175.510 -0.160 0.000 1.204 161 N CA -0.471 52.491 53.050 -0.147 0.000 0.974 161 N CB 2.019 40.341 38.487 -0.275 0.000 1.204 161 N HN 0.425 nan 8.380 nan 0.000 0.543 162 S N -0.264 115.171 115.700 -0.441 0.000 2.590 162 S HA 0.358 4.828 4.470 0.000 0.000 0.286 162 S C -1.947 172.537 174.600 -0.193 0.000 1.147 162 S CA -0.749 57.385 58.200 -0.110 0.000 0.963 162 S CB 0.290 63.492 63.200 0.003 0.000 1.124 162 S HN 0.413 nan 8.310 nan 0.000 0.458 163 W N 3.111 124.492 121.300 0.136 0.000 2.578 163 W HA 0.443 5.103 4.660 0.000 0.000 0.346 163 W C 0.574 177.167 176.519 0.124 0.000 1.075 163 W CA -0.760 56.683 57.345 0.163 0.000 1.233 163 W CB 1.831 31.401 29.460 0.182 0.000 1.358 163 W HN 0.733 nan 8.180 nan 0.000 0.574 164 T N -1.169 113.578 114.554 0.321 0.000 2.928 164 T HA 0.194 4.544 4.350 0.000 0.000 0.284 164 T C 0.066 174.891 174.700 0.208 0.000 1.008 164 T CA -0.757 61.450 62.100 0.177 0.000 1.057 164 T CB 1.604 70.502 68.868 0.050 0.000 1.018 164 T HN 0.156 nan 8.240 nan 0.000 0.493 165 D N 0.945 121.408 120.400 0.106 0.000 2.346 165 D HA 0.041 4.681 4.640 0.000 0.000 0.236 165 D C 0.540 176.742 176.300 -0.164 0.000 1.259 165 D CA -0.020 54.014 54.000 0.057 0.000 0.898 165 D CB 0.306 41.117 40.800 0.019 0.000 1.178 165 D HN 0.697 nan 8.370 nan 0.000 0.457 166 Q N 0.530 120.128 119.800 -0.337 0.000 2.304 166 Q HA -0.071 4.269 4.340 0.000 0.000 0.301 166 Q C -0.289 175.488 176.000 -0.372 0.000 1.063 166 Q CA 0.271 55.635 55.803 -0.732 0.000 0.947 166 Q CB 0.559 29.011 28.738 -0.477 0.000 1.201 166 Q HN 0.288 nan 8.270 nan 0.000 0.389 167 D N 1.341 121.514 120.400 -0.377 0.000 2.348 167 D HA -0.010 4.630 4.640 0.000 0.000 0.253 167 D C 0.466 176.677 176.300 -0.147 0.000 1.161 167 D CA 0.144 54.018 54.000 -0.210 0.000 0.876 167 D CB 1.078 41.765 40.800 -0.188 0.000 1.160 167 D HN 0.661 nan 8.370 nan 0.000 0.459 168 S N 3.039 118.682 115.700 -0.095 0.000 2.603 168 S HA -0.013 4.457 4.470 0.000 0.000 0.220 168 S C 1.238 175.811 174.600 -0.045 0.000 0.967 168 S CA 0.294 58.461 58.200 -0.055 0.000 0.920 168 S CB 0.183 63.365 63.200 -0.031 0.000 0.773 168 S HN 0.430 nan 8.310 nan 0.000 0.529 169 K N 1.451 121.817 120.400 -0.058 0.000 2.128 169 K HA 0.043 4.363 4.320 0.000 0.000 0.202 169 K C 0.683 177.252 176.600 -0.051 0.000 1.050 169 K CA 1.286 57.545 56.287 -0.046 0.000 0.966 169 K CB 0.004 32.477 32.500 -0.045 0.000 0.759 169 K HN 0.587 nan 8.250 nan 0.000 0.454 170 D N -1.632 118.725 120.400 -0.072 0.000 2.602 170 D HA 0.073 4.713 4.640 0.000 0.000 0.265 170 D C -0.507 175.725 176.300 -0.114 0.000 1.454 170 D CA -0.207 53.747 54.000 -0.076 0.000 0.795 170 D CB 0.358 41.123 40.800 -0.059 0.000 1.140 170 D HN -0.088 nan 8.370 nan 0.000 0.486 171 S N -0.778 114.839 115.700 -0.139 0.000 3.476 171 S HA -0.185 4.285 4.470 0.000 0.000 0.309 171 S C 0.666 175.129 174.600 -0.228 0.000 1.222 171 S CA 1.263 59.346 58.200 -0.194 0.000 0.922 171 S CB -2.669 60.404 63.200 -0.211 0.000 1.023 171 S HN 0.876 nan 8.310 nan 0.000 0.591 172 T N -1.707 112.733 114.554 -0.191 0.000 2.922 172 T HA 0.781 5.131 4.350 0.000 0.000 0.281 172 T C -0.305 174.210 174.700 -0.307 0.000 1.005 172 T CA -0.703 61.336 62.100 -0.101 0.000 0.982 172 T CB 1.006 69.843 68.868 -0.051 0.000 1.158 172 T HN 0.143 nan 8.240 nan 0.000 0.566 173 Y N -0.782 119.349 120.300 -0.282 0.000 2.587 173 Y HA 0.705 5.255 4.550 0.000 0.000 0.337 173 Y C 0.419 175.849 175.900 -0.784 0.000 1.065 173 Y CA -0.819 56.990 58.100 -0.485 0.000 1.126 173 Y CB 2.542 40.678 38.460 -0.540 0.000 1.279 173 Y HN 0.822 nan 8.280 nan 0.000 0.489 174 S N 2.140 117.670 115.700 -0.283 0.000 2.556 174 S HA 0.679 5.149 4.470 0.000 0.000 0.271 174 S C -1.484 173.226 174.600 0.183 0.000 1.135 174 S CA -0.906 57.260 58.200 -0.057 0.000 0.858 174 S CB 2.143 65.315 63.200 -0.048 0.000 1.114 174 S HN 0.611 nan 8.310 nan 0.000 0.468 175 M N 2.644 122.422 119.600 0.296 0.000 2.433 175 M HA 0.515 4.995 4.480 0.000 0.000 0.290 175 M C -1.531 174.794 176.300 0.043 0.000 1.173 175 M CA -0.433 54.883 55.300 0.027 0.000 0.905 175 M CB 2.122 34.674 32.600 -0.080 0.000 1.692 175 M HN 0.821 nan 8.290 nan 0.000 0.462 176 S N 2.177 117.855 115.700 -0.038 0.000 2.503 176 S HA 0.734 5.204 4.470 0.000 0.000 0.301 176 S C -0.897 173.722 174.600 0.031 0.000 1.087 176 S CA -0.595 57.700 58.200 0.158 0.000 1.042 176 S CB 1.928 65.277 63.200 0.247 0.000 1.043 176 S HN 0.656 nan 8.310 nan 0.000 0.489 177 S N 1.375 117.168 115.700 0.154 0.000 2.561 177 S HA 0.683 5.153 4.470 0.000 0.000 0.303 177 S C -1.148 173.640 174.600 0.314 0.000 1.110 177 S CA -0.469 57.869 58.200 0.229 0.000 1.034 177 S CB 1.216 64.640 63.200 0.373 0.000 1.010 177 S HN 0.814 nan 8.310 nan 0.000 0.482 178 T N 5.195 119.823 114.554 0.124 0.000 2.934 178 T HA 0.309 4.659 4.350 0.000 0.000 0.328 178 T C -0.918 173.641 174.700 -0.235 0.000 1.068 178 T CA -0.407 61.675 62.100 -0.029 0.000 1.018 178 T CB 0.718 69.573 68.868 -0.022 0.000 1.009 178 T HN 0.471 nan 8.240 nan 0.000 0.471 179 L N 4.356 125.253 121.223 -0.543 0.000 2.315 179 L HA 0.466 4.806 4.340 0.000 0.000 0.283 179 L C 0.028 176.678 176.870 -0.367 0.000 1.089 179 L CA 0.431 54.878 54.840 -0.656 0.000 0.833 179 L CB 0.123 41.456 42.059 -1.210 0.000 1.170 179 L HN 0.491 nan 8.230 nan 0.000 0.442 180 T N 6.683 121.093 114.554 -0.240 0.000 2.829 180 T HA 0.709 5.059 4.350 0.000 0.000 0.282 180 T C -0.216 174.414 174.700 -0.117 0.000 0.990 180 T CA -0.280 61.722 62.100 -0.164 0.000 1.028 180 T CB 0.861 69.662 68.868 -0.112 0.000 0.951 180 T HN 0.491 nan 8.240 nan 0.000 0.460 181 L N 1.682 122.849 121.223 -0.093 0.000 2.403 181 L HA 0.601 4.941 4.340 0.000 0.000 0.253 181 L C 0.489 177.360 176.870 0.002 0.000 1.045 181 L CA -1.365 53.468 54.840 -0.012 0.000 0.845 181 L CB 2.263 44.363 42.059 0.069 0.000 1.447 181 L HN 0.620 nan 8.230 nan 0.000 0.411 182 T N -3.064 111.518 114.554 0.048 0.000 2.910 182 T HA 0.169 4.519 4.350 0.000 0.000 0.293 182 T C 0.807 175.566 174.700 0.099 0.000 1.015 182 T CA -0.598 61.533 62.100 0.051 0.000 1.094 182 T CB 1.666 70.564 68.868 0.050 0.000 0.968 182 T HN 0.698 nan 8.240 nan 0.000 0.521 183 K N 1.244 121.693 120.400 0.081 0.000 2.052 183 K HA -0.269 4.051 4.320 0.000 0.000 0.215 183 K C 1.413 178.113 176.600 0.167 0.000 1.053 183 K CA 2.394 58.761 56.287 0.133 0.000 0.934 183 K CB -0.330 32.221 32.500 0.085 0.000 0.717 183 K HN 0.694 nan 8.250 nan 0.000 0.450 184 D N 0.216 120.678 120.400 0.103 0.000 2.103 184 D HA -0.208 4.432 4.640 0.000 0.000 0.190 184 D C 1.849 178.208 176.300 0.098 0.000 0.997 184 D CA 1.617 55.664 54.000 0.079 0.000 0.833 184 D CB -0.451 40.377 40.800 0.048 0.000 0.961 184 D HN 0.340 nan 8.370 nan 0.000 0.447 185 E N -0.357 119.917 120.200 0.124 0.000 2.097 185 E HA -0.247 4.103 4.350 0.000 0.000 0.196 185 E C 2.086 178.859 176.600 0.289 0.000 1.000 185 E CA 1.075 57.577 56.400 0.170 0.000 0.804 185 E CB -0.537 29.261 29.700 0.163 0.000 0.740 185 E HN 0.431 nan 8.360 nan 0.000 0.454 186 Y N 1.317 121.713 120.300 0.161 0.000 2.163 186 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 186 Y C 1.903 177.943 175.900 0.233 0.000 1.136 186 Y CA 2.020 60.252 58.100 0.219 0.000 1.147 186 Y CB -0.161 38.342 38.460 0.072 0.000 0.987 186 Y HN 0.054 nan 8.280 nan 0.000 0.509 187 E N 0.879 121.111 120.200 0.053 0.000 2.204 187 E HA -0.183 4.167 4.350 0.000 0.000 0.195 187 E C 0.836 177.385 176.600 -0.084 0.000 0.990 187 E CA 1.223 57.586 56.400 -0.063 0.000 0.821 187 E CB -0.301 29.412 29.700 0.022 0.000 0.750 187 E HN 0.633 nan 8.360 nan 0.000 0.477 188 R N 0.845 121.300 120.500 -0.075 0.000 4.048 188 R HA 0.274 4.614 4.340 0.000 0.000 0.290 188 R C -0.446 175.614 176.300 -0.400 0.000 1.519 188 R CA -0.141 55.843 56.100 -0.194 0.000 1.446 188 R CB 0.034 30.213 30.300 -0.202 0.000 1.455 188 R HN -0.064 nan 8.270 nan 0.000 0.706 189 H N -0.053 118.961 119.070 -0.093 0.000 3.114 189 H HA 0.071 4.627 4.556 0.000 0.000 0.325 189 H C -0.800 174.387 175.328 -0.234 0.000 1.206 189 H CA -0.816 55.125 56.048 -0.178 0.000 1.316 189 H CB 1.952 31.592 29.762 -0.204 0.000 1.981 189 H HN 0.245 nan 8.280 nan 0.000 0.527 190 N N 0.591 119.201 118.700 -0.149 0.000 2.622 190 N HA -0.050 4.690 4.740 0.000 0.000 0.213 190 N C 0.104 175.464 175.510 -0.251 0.000 1.037 190 N CA 0.678 53.642 53.050 -0.144 0.000 0.999 190 N CB 0.526 38.957 38.487 -0.094 0.000 1.342 190 N HN 0.336 nan 8.380 nan 0.000 0.465 191 S N -0.277 115.220 115.700 -0.339 0.000 2.489 191 S HA 0.320 4.790 4.470 0.000 0.000 0.277 191 S C -1.369 172.884 174.600 -0.577 0.000 1.230 191 S CA -0.527 57.469 58.200 -0.340 0.000 1.053 191 S CB -0.256 62.819 63.200 -0.207 0.000 0.955 191 S HN 0.242 nan 8.310 nan 0.000 0.488 192 Y N 2.445 122.491 120.300 -0.422 0.000 2.364 192 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 192 Y C 0.636 176.460 175.900 -0.128 0.000 0.975 192 Y CA -0.595 57.342 58.100 -0.271 0.000 1.089 192 Y CB 2.322 40.534 38.460 -0.413 0.000 1.192 192 Y HN 0.726 nan 8.280 nan 0.000 0.454 193 T N 1.946 116.592 114.554 0.154 0.000 2.971 193 T HA 0.447 4.797 4.350 0.000 0.000 0.304 193 T C -1.626 172.984 174.700 -0.149 0.000 1.038 193 T CA -0.575 61.532 62.100 0.011 0.000 1.007 193 T CB 0.793 69.637 68.868 -0.041 0.000 1.055 193 T HN 0.840 nan 8.240 nan 0.000 0.451 194 c N 5.152 123.544 118.600 -0.346 0.000 2.319 194 c HA 0.746 5.316 4.570 0.000 0.000 0.323 194 c C -0.483 173.360 174.090 -0.412 0.000 1.277 194 c CA -0.271 55.625 56.329 -0.722 0.000 1.517 194 c CB -0.274 41.683 42.510 -0.922 0.000 2.206 194 c HN 0.981 nan 8.230 nan 0.000 0.486 195 E N 4.141 124.118 120.200 -0.372 0.000 2.199 195 E HA 0.616 4.966 4.350 0.000 0.000 0.265 195 E C -0.740 175.747 176.600 -0.189 0.000 0.882 195 E CA -0.370 55.902 56.400 -0.214 0.000 0.759 195 E CB 2.002 31.615 29.700 -0.144 0.000 1.148 195 E HN 0.827 nan 8.360 nan 0.000 0.412 196 A N 2.556 125.288 122.820 -0.147 0.000 2.318 196 A HA 0.612 4.932 4.320 0.000 0.000 0.324 196 A C -0.352 177.185 177.584 -0.077 0.000 1.170 196 A CA -0.589 51.371 52.037 -0.129 0.000 0.810 196 A CB 0.944 19.854 19.000 -0.151 0.000 1.198 196 A HN 0.516 nan 8.150 nan 0.000 0.484 197 T N 1.995 116.517 114.554 -0.053 0.000 2.829 197 T HA 0.697 5.047 4.350 0.000 0.000 0.280 197 T C -0.619 174.104 174.700 0.040 0.000 0.999 197 T CA -0.359 61.734 62.100 -0.011 0.000 0.983 197 T CB 1.071 69.928 68.868 -0.018 0.000 0.968 197 T HN 0.769 nan 8.240 nan 0.000 0.446 198 H N 0.807 119.830 119.070 -0.078 0.000 3.042 198 H HA 0.285 4.841 4.556 0.000 0.000 0.346 198 H C 0.643 175.948 175.328 -0.038 0.000 1.294 198 H CA -0.659 55.342 56.048 -0.077 0.000 1.141 198 H CB 2.150 31.851 29.762 -0.102 0.000 1.872 198 H HN 0.644 nan 8.280 nan 0.000 0.541 199 K N 0.486 120.505 120.400 -0.635 0.000 2.127 199 K HA -0.160 4.160 4.320 0.000 0.000 0.208 199 K C 1.437 177.962 176.600 -0.124 0.000 1.047 199 K CA 2.580 58.649 56.287 -0.363 0.000 0.927 199 K CB -0.128 32.106 32.500 -0.444 0.000 0.716 199 K HN 0.641 nan 8.250 nan 0.000 0.450 200 T N -2.360 112.214 114.554 0.033 0.000 3.051 200 T HA -0.014 4.336 4.350 0.000 0.000 0.269 200 T C 0.776 175.526 174.700 0.083 0.000 1.127 200 T CA 0.518 62.696 62.100 0.130 0.000 1.107 200 T CB 0.093 69.117 68.868 0.260 0.000 0.898 200 T HN 0.083 nan 8.240 nan 0.000 0.517 201 S N 0.374 116.113 115.700 0.065 0.000 2.603 201 S HA 0.421 4.891 4.470 0.000 0.000 0.274 201 S C 0.990 175.599 174.600 0.016 0.000 1.168 201 S CA -0.117 58.105 58.200 0.038 0.000 0.963 201 S CB 1.555 64.781 63.200 0.043 0.000 1.078 201 S HN 0.393 nan 8.310 nan 0.000 0.477 202 T N 1.218 115.774 114.554 0.004 0.000 2.867 202 T HA 0.031 4.381 4.350 0.000 0.000 0.268 202 T C 1.016 175.712 174.700 -0.006 0.000 1.057 202 T CA 1.163 63.259 62.100 -0.006 0.000 1.136 202 T CB -0.574 68.289 68.868 -0.007 0.000 0.874 202 T HN 0.829 nan 8.240 nan 0.000 0.466 203 S N 3.016 118.714 115.700 -0.003 0.000 2.586 203 S HA 0.542 5.012 4.470 0.000 0.000 0.274 203 S C -2.689 171.906 174.600 -0.009 0.000 1.281 203 S CA -1.604 56.591 58.200 -0.008 0.000 1.035 203 S CB 0.993 64.189 63.200 -0.007 0.000 0.962 203 S HN 0.303 nan 8.310 nan 0.000 0.512 204 P HA 0.354 nan 4.420 nan 0.000 0.279 204 P C -0.575 176.704 177.300 -0.035 0.000 1.239 204 P CA -0.596 62.486 63.100 -0.029 0.000 0.789 204 P CB 0.461 32.136 31.700 -0.042 0.000 0.933 205 I N 2.917 123.463 120.570 -0.041 0.000 2.533 205 I HA 0.094 4.264 4.170 0.000 0.000 0.284 205 I C 0.594 176.668 176.117 -0.072 0.000 1.109 205 I CA -0.240 61.032 61.300 -0.047 0.000 1.412 205 I CB 0.619 38.591 38.000 -0.046 0.000 1.396 205 I HN 0.146 nan 8.210 nan 0.000 0.543 206 V N 4.132 124.007 119.914 -0.065 0.000 2.483 206 V HA 0.628 4.748 4.120 0.000 0.000 0.297 206 V C -0.581 175.469 176.094 -0.072 0.000 1.027 206 V CA -0.790 61.462 62.300 -0.080 0.000 0.855 206 V CB 1.644 33.428 31.823 -0.064 0.000 0.995 206 V HN 0.556 nan 8.190 nan 0.000 0.424 207 K N 3.157 123.502 120.400 -0.093 0.000 2.427 207 K HA 0.832 5.152 4.320 0.000 0.000 0.252 207 K C -0.715 175.858 176.600 -0.045 0.000 0.931 207 K CA -0.277 55.969 56.287 -0.069 0.000 0.793 207 K CB 2.429 34.875 32.500 -0.089 0.000 1.211 207 K HN 1.133 nan 8.250 nan 0.000 0.426 208 S N 0.909 116.619 115.700 0.017 0.000 2.570 208 S HA 0.779 5.249 4.470 0.000 0.000 0.270 208 S C -0.969 173.738 174.600 0.178 0.000 1.149 208 S CA -1.043 57.202 58.200 0.075 0.000 0.837 208 S CB 1.125 64.326 63.200 0.002 0.000 1.124 208 S HN 0.517 nan 8.310 nan 0.000 0.465 209 F N -0.037 119.964 119.950 0.086 0.000 2.565 209 F HA 0.745 5.272 4.527 0.000 0.000 0.313 209 F C -0.951 174.944 175.800 0.158 0.000 1.091 209 F CA -0.944 57.113 58.000 0.096 0.000 0.915 209 F CB 1.301 40.353 39.000 0.087 0.000 1.208 209 F HN 0.520 nan 8.300 nan 0.000 0.453 210 N N 2.343 121.096 118.700 0.088 0.000 2.487 210 N HA 0.256 4.996 4.740 0.000 0.000 0.292 210 N C 0.367 175.995 175.510 0.196 0.000 1.108 210 N CA -0.629 52.427 53.050 0.010 0.000 0.956 210 N CB 1.989 40.491 38.487 0.026 0.000 1.176 210 N HN 0.813 nan 8.380 nan 0.000 0.484 211 R N 0.655 121.239 120.500 0.139 0.000 2.369 211 R HA -0.051 4.289 4.340 0.000 0.000 0.200 211 R C -0.358 176.066 176.300 0.207 0.000 1.046 211 R CA 0.694 56.948 56.100 0.258 0.000 1.057 211 R CB -0.308 30.043 30.300 0.084 0.000 0.888 211 R HN 0.717 nan 8.270 nan 0.000 0.474 212 N N 0.000 118.800 118.700 0.166 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.122 53.050 0.119 0.000 0.885 212 N CB 0.000 38.529 38.487 0.070 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667