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 1zyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDTNMKTQL RAYLEKLTKP VELIATLDDS AKSAEIKELL AEIAELSDKV DATA SEQUENCE TFKEDNTLPV RKPSFLITNP GSQQGPRFAG SPLGHEFTSL VLALLWTGGH DATA SEQUENCE PSKEAQSLLE QIRDIDGDFE FETYYSLSCH NCPDVVQALN LMAVLNPRIK DATA SEQUENCE HTAIDGGTFQ NEITERNVMG VPAVFVNGKE FGQGRMTLTE IVAKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 L N 2.766 123.934 121.223 -0.092 0.000 2.462 2 L HA 0.229 4.569 4.340 0.000 0.000 0.272 2 L C -0.316 176.480 176.870 -0.123 0.000 1.166 2 L CA -0.014 54.748 54.840 -0.130 0.000 0.880 2 L CB 0.083 42.083 42.059 -0.100 0.000 1.142 2 L HN 0.762 nan 8.230 nan 0.000 0.473 3 D N 0.896 121.201 120.400 -0.159 0.000 2.329 3 D HA 0.092 4.732 4.640 0.000 0.000 0.246 3 D C 1.036 177.268 176.300 -0.114 0.000 1.111 3 D CA -0.609 53.318 54.000 -0.122 0.000 0.941 3 D CB 0.830 41.557 40.800 -0.123 0.000 1.169 3 D HN 0.447 nan 8.370 nan 0.000 0.441 4 T N 0.704 115.211 114.554 -0.078 0.000 2.680 4 T HA -0.312 4.039 4.350 0.000 0.000 0.268 4 T C 1.516 176.176 174.700 -0.066 0.000 1.033 4 T CA 2.133 64.196 62.100 -0.061 0.000 1.152 4 T CB -0.599 68.243 68.868 -0.044 0.000 0.859 4 T HN 0.638 nan 8.240 nan 0.000 0.452 5 N N 0.677 119.330 118.700 -0.078 0.000 2.069 5 N HA -0.056 4.684 4.740 0.000 0.000 0.191 5 N C 1.879 177.334 175.510 -0.091 0.000 1.031 5 N CA 1.514 54.522 53.050 -0.071 0.000 0.852 5 N CB -0.296 38.147 38.487 -0.073 0.000 1.018 5 N HN 0.409 nan 8.380 nan 0.000 0.423 6 M N -0.024 119.452 119.600 -0.207 0.000 2.117 6 M HA -0.145 4.335 4.480 0.000 0.000 0.262 6 M C 2.248 178.507 176.300 -0.068 0.000 1.065 6 M CA 1.391 56.474 55.300 -0.362 0.000 1.114 6 M CB -0.256 31.880 32.600 -0.773 0.000 1.361 6 M HN 0.149 nan 8.290 nan 0.000 0.408 7 K N 0.052 120.412 120.400 -0.067 0.000 2.026 7 K HA -0.131 4.189 4.320 0.000 0.000 0.208 7 K C 1.784 178.398 176.600 0.023 0.000 1.048 7 K CA 1.898 58.182 56.287 -0.004 0.000 0.929 7 K CB -0.048 32.434 32.500 -0.029 0.000 0.713 7 K HN 0.237 nan 8.250 nan 0.000 0.439 8 T N 0.737 115.291 114.554 0.000 0.000 2.708 8 T HA -0.196 4.155 4.350 0.000 0.000 0.266 8 T C 1.832 176.536 174.700 0.006 0.000 1.037 8 T CA 1.540 63.638 62.100 -0.005 0.000 1.146 8 T CB -0.215 68.641 68.868 -0.020 0.000 0.865 8 T HN 0.387 nan 8.240 nan 0.000 0.435 9 Q N 0.069 119.895 119.800 0.044 0.000 2.084 9 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 9 Q C 2.248 178.340 176.000 0.153 0.000 0.978 9 Q CA 1.042 56.886 55.803 0.067 0.000 0.844 9 Q CB -0.254 28.608 28.738 0.207 0.000 0.898 9 Q HN 0.331 nan 8.270 nan 0.000 0.426 10 L N 0.904 122.290 121.223 0.271 0.000 2.046 10 L HA -0.154 4.187 4.340 0.000 0.000 0.208 10 L C 2.350 179.291 176.870 0.119 0.000 1.077 10 L CA 1.835 56.833 54.840 0.263 0.000 0.747 10 L CB -0.603 41.613 42.059 0.263 0.000 0.896 10 L HN 0.169 nan 8.230 nan 0.000 0.432 11 R N -0.819 119.716 120.500 0.059 0.000 2.091 11 R HA -0.176 4.164 4.340 0.000 0.000 0.238 11 R C 2.122 178.414 176.300 -0.014 0.000 1.136 11 R CA 1.412 57.521 56.100 0.015 0.000 0.959 11 R CB -0.296 30.004 30.300 -0.000 0.000 0.856 11 R HN 0.512 nan 8.270 nan 0.000 0.437 12 A N -0.158 122.626 122.820 -0.060 0.000 1.898 12 A HA -0.167 4.153 4.320 0.000 0.000 0.216 12 A C 1.852 179.341 177.584 -0.159 0.000 1.181 12 A CA 1.138 53.088 52.037 -0.145 0.000 0.620 12 A CB -0.699 18.149 19.000 -0.253 0.000 0.819 12 A HN 0.420 nan 8.150 nan 0.000 0.442 13 Y N 0.181 120.440 120.300 -0.069 0.000 2.242 13 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 13 Y C 2.043 177.862 175.900 -0.135 0.000 1.137 13 Y CA 1.066 59.090 58.100 -0.126 0.000 1.181 13 Y CB -0.434 37.932 38.460 -0.156 0.000 0.989 13 Y HN 0.159 nan 8.280 nan 0.000 0.527 14 L N -0.029 121.231 121.223 0.062 0.000 2.549 14 L HA -0.161 4.179 4.340 0.000 0.000 0.229 14 L C 1.702 178.569 176.870 -0.005 0.000 1.158 14 L CA 0.978 55.825 54.840 0.012 0.000 0.842 14 L CB -0.464 41.602 42.059 0.011 0.000 0.952 14 L HN 0.335 nan 8.230 nan 0.000 0.452 15 E N 0.048 120.238 120.200 -0.017 0.000 2.274 15 E HA -0.134 4.216 4.350 0.000 0.000 0.194 15 E C 1.724 178.314 176.600 -0.018 0.000 0.996 15 E CA 0.445 56.834 56.400 -0.018 0.000 0.840 15 E CB 0.205 29.888 29.700 -0.029 0.000 0.772 15 E HN 0.320 nan 8.360 nan 0.000 0.491 16 K N 0.435 120.806 120.400 -0.048 0.000 2.365 16 K HA 0.021 4.341 4.320 0.000 0.000 0.199 16 K C 0.768 177.373 176.600 0.007 0.000 1.045 16 K CA 0.292 56.538 56.287 -0.069 0.000 0.962 16 K CB -0.109 32.196 32.500 -0.325 0.000 0.759 16 K HN 0.192 nan 8.250 nan 0.000 0.469 17 L N 1.742 122.971 121.223 0.011 0.000 2.490 17 L HA -0.015 4.326 4.340 0.000 0.000 0.274 17 L C 1.507 178.410 176.870 0.055 0.000 1.201 17 L CA 0.331 55.197 54.840 0.045 0.000 0.869 17 L CB 0.380 42.457 42.059 0.030 0.000 1.123 17 L HN 0.171 nan 8.230 nan 0.000 0.484 18 T N -1.854 112.742 114.554 0.071 0.000 2.986 18 T HA 0.242 4.592 4.350 0.000 0.000 0.264 18 T C 0.392 175.124 174.700 0.053 0.000 0.964 18 T CA -0.342 61.795 62.100 0.061 0.000 0.895 18 T CB 0.415 69.326 68.868 0.071 0.000 1.163 18 T HN 0.450 nan 8.240 nan 0.000 0.517 19 K N 2.110 122.545 120.400 0.057 0.000 2.395 19 K HA 0.626 4.947 4.320 0.000 0.000 0.247 19 K C -3.077 173.553 176.600 0.050 0.000 0.973 19 K CA -2.473 53.845 56.287 0.052 0.000 0.828 19 K CB 1.851 34.386 32.500 0.057 0.000 1.272 19 K HN -0.051 nan 8.250 nan 0.000 0.439 20 P HA 0.102 nan 4.420 nan 0.000 0.276 20 P C -0.809 176.523 177.300 0.054 0.000 1.230 20 P CA -0.313 62.814 63.100 0.045 0.000 0.776 20 P CB 0.907 32.630 31.700 0.039 0.000 0.888 21 V N 3.635 123.583 119.914 0.056 0.000 2.604 21 V HA 0.328 4.448 4.120 0.000 0.000 0.305 21 V C 0.225 176.363 176.094 0.073 0.000 1.043 21 V CA -0.547 61.792 62.300 0.066 0.000 0.888 21 V CB 1.993 33.853 31.823 0.062 0.000 0.995 21 V HN 0.518 nan 8.190 nan 0.000 0.429 22 E N 4.382 124.636 120.200 0.089 0.000 2.199 22 E HA 0.579 4.929 4.350 0.000 0.000 0.269 22 E C -1.444 175.240 176.600 0.141 0.000 0.899 22 E CA -0.714 55.749 56.400 0.106 0.000 0.772 22 E CB 2.605 32.363 29.700 0.098 0.000 1.155 22 E HN 0.478 nan 8.360 nan 0.000 0.408 23 L N 4.321 125.641 121.223 0.161 0.000 2.276 23 L HA 0.485 4.825 4.340 0.000 0.000 0.286 23 L C -0.387 176.648 176.870 0.275 0.000 1.024 23 L CA -0.472 54.483 54.840 0.191 0.000 0.826 23 L CB 0.452 42.517 42.059 0.011 0.000 1.211 23 L HN 0.422 nan 8.230 nan 0.000 0.422 24 I N 3.387 124.124 120.570 0.277 0.000 2.330 24 I HA 0.447 4.617 4.170 0.000 0.000 0.286 24 I C 0.475 176.772 176.117 0.300 0.000 1.025 24 I CA -0.231 61.220 61.300 0.252 0.000 1.197 24 I CB 1.510 39.611 38.000 0.168 0.000 1.358 24 I HN 0.621 nan 8.210 nan 0.000 0.467 25 A N 4.450 127.479 122.820 0.348 0.000 2.293 25 A HA 0.769 5.089 4.320 0.000 0.000 0.302 25 A C -0.014 177.711 177.584 0.234 0.000 1.119 25 A CA -0.285 51.958 52.037 0.343 0.000 0.823 25 A CB 0.754 20.000 19.000 0.409 0.000 1.097 25 A HN 0.592 nan 8.150 nan 0.000 0.491 26 T N 2.678 117.357 114.554 0.207 0.000 2.892 26 T HA 0.545 4.895 4.350 0.000 0.000 0.311 26 T C -0.463 174.328 174.700 0.151 0.000 1.033 26 T CA -0.025 62.162 62.100 0.146 0.000 0.991 26 T CB -0.030 68.905 68.868 0.111 0.000 0.981 26 T HN 0.469 nan 8.240 nan 0.000 0.457 27 L N 2.848 124.149 121.223 0.131 0.000 2.303 27 L HA 0.767 5.107 4.340 0.000 0.000 0.266 27 L C -0.107 176.816 176.870 0.088 0.000 1.011 27 L CA -1.227 53.686 54.840 0.121 0.000 0.818 27 L CB 1.726 43.861 42.059 0.127 0.000 1.326 27 L HN 0.565 nan 8.230 nan 0.000 0.435 28 D N -2.213 118.234 120.400 0.078 0.000 2.712 28 D HA 0.200 4.840 4.640 0.000 0.000 0.252 28 D C -0.415 175.912 176.300 0.046 0.000 1.123 28 D CA -0.501 53.533 54.000 0.057 0.000 1.109 28 D CB 0.635 41.467 40.800 0.054 0.000 1.313 28 D HN 0.293 nan 8.370 nan 0.000 0.629 29 D N -0.712 119.707 120.400 0.033 0.000 2.325 29 D HA 0.083 4.723 4.640 0.000 0.000 0.225 29 D C 0.426 176.737 176.300 0.019 0.000 1.096 29 D CA 0.100 54.115 54.000 0.026 0.000 0.844 29 D CB -0.061 40.751 40.800 0.019 0.000 0.925 29 D HN 0.391 nan 8.370 nan 0.000 0.513 30 S N -0.399 115.311 115.700 0.017 0.000 2.608 30 S HA 0.367 4.838 4.470 0.000 0.000 0.261 30 S C 1.550 176.153 174.600 0.004 0.000 1.314 30 S CA -0.087 58.115 58.200 0.003 0.000 0.992 30 S CB 1.848 65.042 63.200 -0.010 0.000 0.935 30 S HN 0.038 nan 8.310 nan 0.000 0.564 31 A N 1.090 123.907 122.820 -0.006 0.000 1.968 31 A HA 0.036 4.356 4.320 0.000 0.000 0.217 31 A C 2.126 179.707 177.584 -0.006 0.000 1.169 31 A CA 1.532 53.566 52.037 -0.005 0.000 0.638 31 A CB -0.893 18.100 19.000 -0.011 0.000 0.812 31 A HN 0.830 nan 8.150 nan 0.000 0.446 32 K N 0.148 120.537 120.400 -0.018 0.000 2.097 32 K HA -0.026 4.294 4.320 0.000 0.000 0.206 32 K C 2.232 178.840 176.600 0.013 0.000 1.049 32 K CA 1.564 57.840 56.287 -0.019 0.000 0.933 32 K CB -0.331 32.132 32.500 -0.063 0.000 0.717 32 K HN 0.371 nan 8.250 nan 0.000 0.442 33 S N -0.164 115.550 115.700 0.024 0.000 2.399 33 S HA -0.102 4.369 4.470 0.000 0.000 0.231 33 S C 1.849 176.481 174.600 0.053 0.000 1.022 33 S CA 1.045 59.279 58.200 0.056 0.000 0.983 33 S CB -0.260 62.977 63.200 0.062 0.000 0.803 33 S HN 0.488 nan 8.310 nan 0.000 0.480 34 A N 1.550 124.390 122.820 0.035 0.000 1.898 34 A HA -0.111 4.209 4.320 0.000 0.000 0.216 34 A C 1.951 179.546 177.584 0.019 0.000 1.181 34 A CA 1.282 53.338 52.037 0.032 0.000 0.620 34 A CB -0.488 18.524 19.000 0.020 0.000 0.819 34 A HN 0.543 nan 8.150 nan 0.000 0.442 35 E N -0.162 120.043 120.200 0.008 0.000 2.058 35 E HA -0.185 4.165 4.350 0.000 0.000 0.194 35 E C 1.871 178.457 176.600 -0.023 0.000 0.997 35 E CA 1.269 57.665 56.400 -0.006 0.000 0.801 35 E CB -0.290 29.409 29.700 -0.003 0.000 0.746 35 E HN 0.540 nan 8.360 nan 0.000 0.450 36 I N 1.600 122.167 120.570 -0.006 0.000 2.252 36 I HA -0.232 3.939 4.170 0.000 0.000 0.245 36 I C 2.412 178.445 176.117 -0.140 0.000 1.102 36 I CA 1.215 62.488 61.300 -0.046 0.000 1.385 36 I CB -1.114 36.919 38.000 0.055 0.000 1.064 36 I HN 0.086 nan 8.210 nan 0.000 0.414 37 K N 1.370 121.755 120.400 -0.026 0.000 2.032 37 K HA -0.205 4.115 4.320 0.000 0.000 0.209 37 K C 1.784 178.369 176.600 -0.026 0.000 1.048 37 K CA 1.442 57.759 56.287 0.050 0.000 0.927 37 K CB -0.008 32.600 32.500 0.181 0.000 0.712 37 K HN 0.280 nan 8.250 nan 0.000 0.441 38 E N 0.926 121.112 120.200 -0.023 0.000 2.153 38 E HA -0.176 4.174 4.350 0.000 0.000 0.194 38 E C 2.046 178.586 176.600 -0.100 0.000 0.988 38 E CA 0.698 57.079 56.400 -0.032 0.000 0.811 38 E CB -0.232 29.457 29.700 -0.020 0.000 0.746 38 E HN 0.255 nan 8.360 nan 0.000 0.466 39 L N 0.673 121.802 121.223 -0.157 0.000 2.023 39 L HA -0.084 4.256 4.340 0.000 0.000 0.205 39 L C 2.238 178.916 176.870 -0.320 0.000 1.073 39 L CA 1.363 56.086 54.840 -0.194 0.000 0.745 39 L CB -0.497 41.455 42.059 -0.178 0.000 0.900 39 L HN 0.023 nan 8.230 nan 0.000 0.435 40 L N -0.282 120.603 121.223 -0.564 0.000 2.191 40 L HA -0.158 4.182 4.340 0.000 0.000 0.212 40 L C 2.648 179.149 176.870 -0.615 0.000 1.103 40 L CA 0.928 55.252 54.840 -0.859 0.000 0.769 40 L CB -1.097 39.986 42.059 -1.626 0.000 0.908 40 L HN 0.427 nan 8.230 nan 0.000 0.438 41 A N 0.214 122.831 122.820 -0.338 0.000 1.873 41 A HA -0.189 4.131 4.320 0.000 0.000 0.215 41 A C 2.198 179.771 177.584 -0.018 0.000 1.186 41 A CA 1.389 53.447 52.037 0.036 0.000 0.616 41 A CB -0.380 18.695 19.000 0.125 0.000 0.823 41 A HN 0.399 nan 8.150 nan 0.000 0.442 42 E N -0.290 119.871 120.200 -0.064 0.000 2.118 42 E HA -0.168 4.182 4.350 0.000 0.000 0.195 42 E C 1.885 178.455 176.600 -0.051 0.000 0.992 42 E CA 1.272 57.644 56.400 -0.047 0.000 0.804 42 E CB -0.311 29.356 29.700 -0.055 0.000 0.741 42 E HN 0.703 nan 8.360 nan 0.000 0.458 43 I N 0.923 121.436 120.570 -0.096 0.000 2.286 43 I HA -0.239 3.931 4.170 0.000 0.000 0.248 43 I C 2.507 178.595 176.117 -0.048 0.000 1.115 43 I CA 0.876 62.127 61.300 -0.081 0.000 1.392 43 I CB -0.279 37.632 38.000 -0.149 0.000 1.065 43 I HN 0.069 nan 8.210 nan 0.000 0.418 44 A N 1.162 123.959 122.820 -0.039 0.000 2.015 44 A HA -0.180 4.140 4.320 0.000 0.000 0.219 44 A C 2.020 179.619 177.584 0.025 0.000 1.163 44 A CA 1.430 53.478 52.037 0.018 0.000 0.646 44 A CB -0.587 18.468 19.000 0.092 0.000 0.806 44 A HN 0.644 nan 8.150 nan 0.000 0.448 45 E N -0.000 120.211 120.200 0.018 0.000 2.489 45 E HA 0.149 4.499 4.350 0.000 0.000 0.193 45 E C 1.080 177.685 176.600 0.008 0.000 1.057 45 E CA -0.049 56.361 56.400 0.017 0.000 0.866 45 E CB -0.194 29.516 29.700 0.017 0.000 0.916 45 E HN 0.575 nan 8.360 nan 0.000 0.500 46 L N 0.492 121.718 121.223 0.005 0.000 2.558 46 L HA 0.168 4.509 4.340 0.000 0.000 0.225 46 L C 0.735 177.609 176.870 0.007 0.000 1.128 46 L CA 0.020 54.863 54.840 0.005 0.000 0.868 46 L CB 0.452 42.516 42.059 0.008 0.000 1.006 46 L HN 0.037 nan 8.230 nan 0.000 0.454 47 S N -0.691 115.015 115.700 0.009 0.000 2.542 47 S HA 0.090 4.560 4.470 0.000 0.000 0.276 47 S C 0.051 174.660 174.600 0.016 0.000 1.148 47 S CA -0.756 57.450 58.200 0.011 0.000 0.886 47 S CB 1.265 64.471 63.200 0.010 0.000 1.109 47 S HN 0.376 nan 8.310 nan 0.000 0.458 48 D N 2.500 122.909 120.400 0.015 0.000 2.349 48 D HA 0.019 4.659 4.640 0.000 0.000 0.224 48 D C 0.637 176.950 176.300 0.022 0.000 1.029 48 D CA 0.047 54.058 54.000 0.018 0.000 0.879 48 D CB 0.219 41.028 40.800 0.015 0.000 0.906 48 D HN 0.314 nan 8.370 nan 0.000 0.528 49 K N 0.664 121.078 120.400 0.023 0.000 2.404 49 K HA 0.159 4.479 4.320 0.000 0.000 0.194 49 K C 0.212 176.833 176.600 0.034 0.000 1.023 49 K CA 0.001 56.305 56.287 0.029 0.000 1.094 49 K CB 1.641 34.158 32.500 0.028 0.000 0.841 49 K HN 0.095 nan 8.250 nan 0.000 0.523 50 V N 1.906 121.840 119.914 0.033 0.000 2.409 50 V HA 0.241 4.361 4.120 0.000 0.000 0.291 50 V C -0.204 175.925 176.094 0.058 0.000 1.020 50 V CA -0.608 61.717 62.300 0.041 0.000 0.848 50 V CB 1.777 33.615 31.823 0.025 0.000 0.990 50 V HN 0.001 nan 8.190 nan 0.000 0.430 51 T N 5.515 120.115 114.554 0.076 0.000 2.807 51 T HA 0.516 4.866 4.350 0.000 0.000 0.279 51 T C -0.781 174.019 174.700 0.167 0.000 0.993 51 T CA -0.215 61.941 62.100 0.094 0.000 0.970 51 T CB 1.215 70.121 68.868 0.063 0.000 0.950 51 T HN 0.522 nan 8.240 nan 0.000 0.441 52 F N 3.892 123.834 119.950 -0.014 0.000 2.388 52 F HA 0.613 5.141 4.527 0.000 0.000 0.358 52 F C -0.097 175.698 175.800 -0.009 0.000 1.122 52 F CA -0.781 57.204 58.000 -0.025 0.000 1.056 52 F CB 0.468 39.437 39.000 -0.051 0.000 1.155 52 F HN 0.349 nan 8.300 nan 0.000 0.461 53 K N 5.057 125.460 120.400 0.005 0.000 2.433 53 K HA 0.441 4.761 4.320 0.000 0.000 0.252 53 K C -1.407 175.139 176.600 -0.089 0.000 1.015 53 K CA -1.049 55.125 56.287 -0.189 0.000 0.860 53 K CB 2.785 35.262 32.500 -0.038 0.000 1.359 53 K HN 0.707 nan 8.250 nan 0.000 0.452 54 E N 0.477 120.617 120.200 -0.100 0.000 2.367 54 E HA 0.338 4.688 4.350 0.000 0.000 0.273 54 E C -1.549 175.065 176.600 0.024 0.000 0.903 54 E CA -0.826 55.588 56.400 0.024 0.000 0.764 54 E CB 2.222 31.940 29.700 0.030 0.000 1.252 54 E HN 0.336 nan 8.360 nan 0.000 0.446 55 D N 1.697 122.133 120.400 0.061 0.000 2.364 55 D HA 0.159 4.799 4.640 0.000 0.000 0.251 55 D C -0.710 175.625 176.300 0.057 0.000 1.282 55 D CA -0.460 53.568 54.000 0.046 0.000 0.927 55 D CB 0.392 41.220 40.800 0.047 0.000 1.267 55 D HN 0.412 nan 8.370 nan 0.000 0.531 56 N N 1.309 120.039 118.700 0.050 0.000 2.413 56 N HA -0.022 4.718 4.740 0.000 0.000 0.207 56 N C 0.987 176.523 175.510 0.043 0.000 1.206 56 N CA 0.114 53.197 53.050 0.055 0.000 0.832 56 N CB 0.748 39.267 38.487 0.052 0.000 1.037 56 N HN 0.281 nan 8.380 nan 0.000 0.467 57 T N 0.101 114.677 114.554 0.036 0.000 3.014 57 T HA 0.264 4.614 4.350 0.000 0.000 0.250 57 T C 0.779 175.495 174.700 0.026 0.000 1.060 57 T CA -0.195 61.921 62.100 0.027 0.000 1.040 57 T CB 0.301 69.182 68.868 0.021 0.000 0.971 57 T HN 0.097 nan 8.240 nan 0.000 0.497 58 L N 3.751 124.992 121.223 0.031 0.000 2.453 58 L HA 0.246 4.586 4.340 0.000 0.000 0.272 58 L C -1.703 175.179 176.870 0.019 0.000 1.182 58 L CA -1.524 53.330 54.840 0.024 0.000 0.858 58 L CB 0.237 42.314 42.059 0.030 0.000 1.120 58 L HN 0.010 nan 8.230 nan 0.000 0.474 59 P HA 0.098 nan 4.420 nan 0.000 0.230 59 P C -0.645 176.649 177.300 -0.010 0.000 1.791 59 P CA 0.079 63.181 63.100 0.002 0.000 1.020 59 P CB -0.048 31.651 31.700 -0.003 0.000 1.977 60 V N -0.622 119.289 119.914 -0.005 0.000 3.158 60 V HA 0.590 4.710 4.120 0.000 0.000 0.311 60 V C 0.240 176.322 176.094 -0.020 0.000 1.181 60 V CA -1.839 60.442 62.300 -0.032 0.000 1.054 60 V CB 1.787 33.591 31.823 -0.031 0.000 1.085 60 V HN 0.017 nan 8.190 nan 0.000 0.446 61 R N 0.740 121.193 120.500 -0.079 0.000 2.679 61 R HA 0.391 4.731 4.340 0.000 0.000 0.268 61 R C -0.536 175.832 176.300 0.113 0.000 1.044 61 R CA 0.062 56.129 56.100 -0.054 0.000 1.105 61 R CB 0.292 30.329 30.300 -0.438 0.000 0.989 61 R HN 0.659 nan 8.270 nan 0.000 0.447 62 K N 3.207 123.767 120.400 0.266 0.000 2.426 62 K HA 0.358 4.678 4.320 0.000 0.000 0.254 62 K C -2.415 174.374 176.600 0.315 0.000 0.936 62 K CA -1.778 54.658 56.287 0.247 0.000 0.801 62 K CB 2.341 34.933 32.500 0.153 0.000 1.139 62 K HN 0.390 nan 8.250 nan 0.000 0.424 63 P HA 0.216 nan 4.420 nan 0.000 0.284 63 P C -0.981 176.514 177.300 0.325 0.000 1.258 63 P CA -0.427 62.825 63.100 0.255 0.000 0.824 63 P CB 1.577 33.391 31.700 0.190 0.000 1.038 64 S N 0.856 116.719 115.700 0.271 0.000 2.595 64 S HA 0.803 5.273 4.470 0.000 0.000 0.270 64 S C -1.257 173.522 174.600 0.299 0.000 1.145 64 S CA -0.820 57.509 58.200 0.214 0.000 0.825 64 S CB 0.889 64.120 63.200 0.052 0.000 1.107 64 S HN 0.481 nan 8.310 nan 0.000 0.461 65 F N -0.122 119.900 119.950 0.119 0.000 2.631 65 F HA 0.867 5.394 4.527 0.000 0.000 0.308 65 F C -1.611 174.257 175.800 0.113 0.000 1.097 65 F CA -1.318 56.748 58.000 0.111 0.000 0.952 65 F CB 0.989 40.041 39.000 0.087 0.000 1.307 65 F HN 0.688 nan 8.300 nan 0.000 0.450 66 L N 3.478 124.862 121.223 0.269 0.000 2.309 66 L HA 0.667 5.007 4.340 0.000 0.000 0.282 66 L C -1.051 175.978 176.870 0.264 0.000 1.036 66 L CA -0.717 54.219 54.840 0.161 0.000 0.806 66 L CB 1.295 43.425 42.059 0.118 0.000 1.220 66 L HN 0.691 nan 8.230 nan 0.000 0.429 67 I N 5.175 125.867 120.570 0.203 0.000 2.328 67 I HA 0.425 4.595 4.170 0.000 0.000 0.287 67 I C 0.146 176.352 176.117 0.149 0.000 1.012 67 I CA 0.004 61.436 61.300 0.220 0.000 1.195 67 I CB 1.301 39.444 38.000 0.239 0.000 1.350 67 I HN 0.734 nan 8.210 nan 0.000 0.464 68 T N 4.192 118.826 114.554 0.134 0.000 2.618 68 T HA 0.473 4.823 4.350 0.000 0.000 0.293 68 T C -1.116 173.639 174.700 0.092 0.000 1.093 68 T CA -0.690 61.473 62.100 0.104 0.000 1.061 68 T CB 1.381 70.303 68.868 0.090 0.000 1.498 68 T HN 0.561 nan 8.240 nan 0.000 0.494 69 N N 1.511 120.256 118.700 0.076 0.000 2.404 69 N HA 0.567 5.307 4.740 0.000 0.000 0.297 69 N C -2.841 172.703 175.510 0.058 0.000 1.163 69 N CA -1.686 51.404 53.050 0.066 0.000 0.864 69 N CB 1.667 40.190 38.487 0.059 0.000 1.247 69 N HN 0.398 nan 8.380 nan 0.000 0.510 70 P HA 0.073 nan 4.420 nan 0.000 0.268 70 P C 0.376 177.699 177.300 0.037 0.000 1.204 70 P CA 0.531 63.657 63.100 0.043 0.000 0.768 70 P CB 0.490 32.213 31.700 0.038 0.000 0.842 71 G N 0.878 109.699 108.800 0.034 0.000 2.160 71 G HA2 -0.180 3.781 3.960 0.000 0.000 0.244 71 G HA3 -0.180 3.781 3.960 0.000 0.000 0.244 71 G C 0.078 174.997 174.900 0.031 0.000 1.022 71 G CA 0.301 45.419 45.100 0.029 0.000 0.741 71 G HN 0.846 nan 8.290 nan 0.000 0.508 72 S N -1.414 114.309 115.700 0.038 0.000 2.564 72 S HA 0.706 5.176 4.470 0.000 0.000 0.274 72 S C 0.006 174.632 174.600 0.043 0.000 1.124 72 S CA -0.443 57.781 58.200 0.039 0.000 0.869 72 S CB 1.735 64.962 63.200 0.043 0.000 1.105 72 S HN 0.146 nan 8.310 nan 0.000 0.472 73 Q N 1.766 121.589 119.800 0.039 0.000 2.110 73 Q HA 0.214 4.554 4.340 0.000 0.000 0.232 73 Q C -0.549 175.474 176.000 0.039 0.000 0.810 73 Q CA -0.073 55.754 55.803 0.040 0.000 1.083 73 Q CB 1.086 29.843 28.738 0.031 0.000 1.193 73 Q HN 0.742 nan 8.270 nan 0.000 0.471 74 Q N -0.238 119.588 119.800 0.043 0.000 2.256 74 Q HA 0.587 4.928 4.340 0.000 0.000 0.257 74 Q C -0.456 175.578 176.000 0.056 0.000 0.936 74 Q CA -0.196 55.633 55.803 0.044 0.000 0.903 74 Q CB 1.318 30.080 28.738 0.041 0.000 1.263 74 Q HN 0.266 nan 8.270 nan 0.000 0.440 75 G N 3.019 111.851 108.800 0.053 0.000 2.353 75 G HA2 0.076 4.036 3.960 0.000 0.000 0.308 75 G HA3 0.076 4.036 3.960 0.000 0.000 0.308 75 G C -3.168 171.758 174.900 0.042 0.000 1.418 75 G CA -0.908 44.232 45.100 0.066 0.000 0.966 75 G HN 0.556 nan 8.290 nan 0.000 0.638 76 P HA 0.417 nan 4.420 nan 0.000 0.274 76 P C -0.589 176.634 177.300 -0.127 0.000 1.231 76 P CA -0.204 62.870 63.100 -0.043 0.000 0.790 76 P CB 1.425 33.122 31.700 -0.005 0.000 0.951 77 R N 1.906 122.227 120.500 -0.298 0.000 2.621 77 R HA 0.565 4.905 4.340 0.000 0.000 0.292 77 R C -1.470 174.480 176.300 -0.583 0.000 0.969 77 R CA -0.655 55.239 56.100 -0.343 0.000 0.887 77 R CB 0.933 31.089 30.300 -0.240 0.000 1.180 77 R HN 0.250 nan 8.270 nan 0.000 0.450 78 F N 2.159 121.715 119.950 -0.657 0.000 2.444 78 F HA 0.585 5.112 4.527 0.000 0.000 0.342 78 F C 0.043 175.615 175.800 -0.379 0.000 1.121 78 F CA -0.494 57.193 58.000 -0.521 0.000 0.997 78 F CB 2.390 40.996 39.000 -0.657 0.000 1.130 78 F HN 0.632 nan 8.300 nan 0.000 0.454 79 A N 3.269 126.072 122.820 -0.028 0.000 2.273 79 A HA 0.809 5.129 4.320 0.000 0.000 0.315 79 A C 0.272 178.068 177.584 0.354 0.000 1.256 79 A CA 0.138 52.206 52.037 0.052 0.000 0.851 79 A CB 0.286 19.093 19.000 -0.323 0.000 1.172 79 A HN 1.380 nan 8.150 nan 0.000 0.508 80 G N 0.655 109.732 108.800 0.461 0.000 2.548 80 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 80 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 80 G C 0.259 175.343 174.900 0.307 0.000 1.308 80 G CA -0.120 45.195 45.100 0.358 0.000 0.924 80 G HN 1.933 nan 8.290 nan 0.000 0.540 81 S N 1.507 117.352 115.700 0.243 0.000 2.505 81 S HA 0.592 5.062 4.470 0.000 0.000 0.276 81 S C -0.725 174.058 174.600 0.304 0.000 1.274 81 S CA -0.233 58.104 58.200 0.227 0.000 1.053 81 S CB 1.273 64.561 63.200 0.146 0.000 0.919 81 S HN 0.627 nan 8.310 nan 0.000 0.490 82 P HA 0.206 nan 4.420 nan 0.000 0.261 82 P C 0.198 177.489 177.300 -0.015 0.000 1.352 82 P CA -0.026 63.060 63.100 -0.023 0.000 0.891 82 P CB 0.149 31.632 31.700 -0.361 0.000 1.383 83 L N -0.965 120.305 121.223 0.078 0.000 2.945 83 L HA 0.518 4.858 4.340 0.000 0.000 0.171 83 L C 1.686 178.600 176.870 0.074 0.000 1.669 83 L CA 0.212 55.101 54.840 0.082 0.000 1.963 83 L CB -1.080 40.995 42.059 0.027 0.000 2.719 83 L HN 0.114 nan 8.230 nan 0.000 0.570 84 G N -0.990 107.824 108.800 0.024 0.000 2.564 84 G HA2 -0.349 3.611 3.960 0.000 0.000 0.273 84 G HA3 -0.349 3.611 3.960 0.000 0.000 0.273 84 G C 0.405 175.336 174.900 0.050 0.000 1.242 84 G CA 0.732 45.813 45.100 -0.032 0.000 0.951 84 G HN 0.796 nan 8.290 nan 0.000 0.564 85 H N 1.094 120.187 119.070 0.038 0.000 2.567 85 H HA 0.092 4.649 4.556 0.000 0.000 0.276 85 H C 1.821 177.121 175.328 -0.047 0.000 1.016 85 H CA 0.730 56.775 56.048 -0.006 0.000 1.186 85 H CB 0.301 30.038 29.762 -0.042 0.000 1.351 85 H HN 0.323 nan 8.280 nan 0.000 0.605 86 E N 0.115 120.342 120.200 0.044 0.000 2.479 86 E HA -0.069 4.281 4.350 0.000 0.000 0.193 86 E C 1.290 177.856 176.600 -0.056 0.000 1.049 86 E CA -0.107 56.245 56.400 -0.080 0.000 0.870 86 E CB -0.071 29.465 29.700 -0.274 0.000 0.944 86 E HN 0.461 nan 8.360 nan 0.000 0.492 87 F N 2.180 122.063 119.950 -0.112 0.000 2.161 87 F HA -0.216 4.311 4.527 0.000 0.000 0.300 87 F C 1.941 177.640 175.800 -0.168 0.000 1.089 87 F CA 1.588 59.506 58.000 -0.136 0.000 1.282 87 F CB -0.267 38.687 39.000 -0.078 0.000 1.010 87 F HN -0.094 nan 8.300 nan 0.000 0.485 88 T N -0.652 113.741 114.554 -0.270 0.000 2.821 88 T HA -0.147 4.204 4.350 0.000 0.000 0.267 88 T C 2.180 176.627 174.700 -0.421 0.000 1.046 88 T CA 1.565 63.422 62.100 -0.406 0.000 1.139 88 T CB -0.452 68.298 68.868 -0.197 0.000 0.871 88 T HN 0.256 nan 8.240 nan 0.000 0.454 89 S N 1.379 116.922 115.700 -0.261 0.000 2.399 89 S HA -0.019 4.451 4.470 0.000 0.000 0.231 89 S C 1.914 176.400 174.600 -0.190 0.000 1.022 89 S CA 0.615 58.715 58.200 -0.166 0.000 0.983 89 S CB -0.402 62.810 63.200 0.019 0.000 0.803 89 S HN 0.302 nan 8.310 nan 0.000 0.480 90 L N 1.847 122.865 121.223 -0.341 0.000 2.005 90 L HA 0.014 4.354 4.340 0.000 0.000 0.207 90 L C 2.190 178.787 176.870 -0.454 0.000 1.072 90 L CA 1.502 56.079 54.840 -0.439 0.000 0.744 90 L CB -0.800 40.932 42.059 -0.546 0.000 0.895 90 L HN 0.094 nan 8.230 nan 0.000 0.433 91 V N 0.131 119.642 119.914 -0.671 0.000 2.252 91 V HA -0.360 3.760 4.120 0.000 0.000 0.249 91 V C 2.632 178.327 176.094 -0.666 0.000 1.056 91 V CA 2.407 64.280 62.300 -0.711 0.000 1.022 91 V CB -0.677 30.545 31.823 -1.000 0.000 0.641 91 V HN 0.482 nan 8.190 nan 0.000 0.445 92 L N -0.161 120.593 121.223 -0.781 0.000 2.083 92 L HA -0.177 4.163 4.340 0.000 0.000 0.209 92 L C 2.711 178.814 176.870 -1.278 0.000 1.083 92 L CA 1.539 55.679 54.840 -1.166 0.000 0.752 92 L CB -0.837 40.390 42.059 -1.386 0.000 0.899 92 L HN 0.382 nan 8.230 nan 0.000 0.433 93 A N 0.171 122.572 122.820 -0.699 0.000 1.902 93 A HA -0.166 4.154 4.320 0.000 0.000 0.217 93 A C 2.249 179.774 177.584 -0.099 0.000 1.181 93 A CA 1.480 53.382 52.037 -0.227 0.000 0.623 93 A CB -0.646 18.403 19.000 0.082 0.000 0.818 93 A HN 0.355 nan 8.150 nan 0.000 0.443 94 L N -0.759 120.367 121.223 -0.162 0.000 2.056 94 L HA -0.138 4.202 4.340 0.000 0.000 0.207 94 L C 2.569 179.398 176.870 -0.068 0.000 1.078 94 L CA 0.841 55.635 54.840 -0.077 0.000 0.749 94 L CB -0.450 41.542 42.059 -0.111 0.000 0.901 94 L HN 0.369 nan 8.230 nan 0.000 0.433 95 L N -1.544 119.568 121.223 -0.184 0.000 1.994 95 L HA -0.227 4.113 4.340 0.000 0.000 0.208 95 L C 2.650 179.610 176.870 0.149 0.000 1.071 95 L CA 1.427 56.221 54.840 -0.077 0.000 0.745 95 L CB -0.640 41.303 42.059 -0.193 0.000 0.892 95 L HN 0.387 nan 8.230 nan 0.000 0.431 96 W N 0.255 121.594 121.300 0.065 0.000 2.333 96 W HA -0.168 4.492 4.660 0.000 0.000 0.316 96 W C 2.688 179.235 176.519 0.047 0.000 1.215 96 W CA 1.465 58.841 57.345 0.052 0.000 1.278 96 W CB -1.836 27.637 29.460 0.023 0.000 1.154 96 W HN 0.162 nan 8.180 nan 0.000 0.486 97 T N -0.306 114.415 114.554 0.278 0.000 2.881 97 T HA -0.072 4.278 4.350 0.000 0.000 0.270 97 T C 1.774 176.556 174.700 0.136 0.000 1.068 97 T CA 1.620 63.826 62.100 0.178 0.000 1.131 97 T CB -0.646 68.308 68.868 0.144 0.000 0.871 97 T HN 0.265 nan 8.240 nan 0.000 0.479 98 G N -0.353 108.526 108.800 0.132 0.000 3.314 98 G HA2 0.421 4.382 3.960 0.000 0.000 0.238 98 G HA3 0.421 4.382 3.960 0.000 0.000 0.238 98 G C 1.104 176.079 174.900 0.124 0.000 1.184 98 G CA 0.183 45.347 45.100 0.107 0.000 0.806 98 G HN 0.689 nan 8.290 nan 0.000 0.536 99 G N -0.620 108.268 108.800 0.148 0.000 2.194 99 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 99 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 99 G C 0.274 175.280 174.900 0.176 0.000 0.987 99 G CA 0.191 45.371 45.100 0.134 0.000 0.635 99 G HN 0.723 nan 8.290 nan 0.000 0.520 100 H N 2.911 122.058 119.070 0.128 0.000 2.767 100 H HA 0.356 4.912 4.556 0.000 0.000 0.316 100 H C -1.956 173.492 175.328 0.201 0.000 1.059 100 H CA -0.706 55.428 56.048 0.143 0.000 1.461 100 H CB 1.471 31.314 29.762 0.136 0.000 1.475 100 H HN 0.223 nan 8.280 nan 0.000 0.531 101 P HA -0.050 nan 4.420 nan 0.000 0.271 101 P C -0.179 177.032 177.300 -0.148 0.000 1.216 101 P CA -0.314 62.683 63.100 -0.171 0.000 0.776 101 P CB 1.051 32.643 31.700 -0.181 0.000 0.881 102 S N 2.436 118.028 115.700 -0.179 0.000 2.579 102 S HA 0.065 4.535 4.470 0.000 0.000 0.275 102 S C 0.998 175.540 174.600 -0.096 0.000 1.345 102 S CA -0.196 57.879 58.200 -0.209 0.000 1.031 102 S CB 0.141 63.024 63.200 -0.528 0.000 0.892 102 S HN 0.364 nan 8.310 nan 0.000 0.529 103 K N 1.127 121.522 120.400 -0.008 0.000 2.487 103 K HA 0.118 4.438 4.320 0.000 0.000 0.192 103 K C 0.257 176.833 176.600 -0.041 0.000 1.027 103 K CA 0.179 56.463 56.287 -0.005 0.000 1.054 103 K CB 0.091 32.622 32.500 0.053 0.000 0.824 103 K HN 0.613 nan 8.250 nan 0.000 0.510 104 E N 1.024 121.171 120.200 -0.088 0.000 2.374 104 E HA 0.164 4.514 4.350 0.000 0.000 0.260 104 E C -0.083 176.467 176.600 -0.083 0.000 1.101 104 E CA -0.184 56.161 56.400 -0.093 0.000 0.907 104 E CB 0.754 30.371 29.700 -0.140 0.000 1.014 104 E HN 0.117 nan 8.360 nan 0.000 0.427 105 A N 1.542 124.322 122.820 -0.068 0.000 2.483 105 A HA -0.058 4.262 4.320 0.000 0.000 0.238 105 A C 1.144 178.688 177.584 -0.067 0.000 1.070 105 A CA -0.039 51.964 52.037 -0.057 0.000 0.770 105 A CB 0.384 19.357 19.000 -0.046 0.000 1.008 105 A HN 0.604 nan 8.150 nan 0.000 0.497 106 Q N 1.704 121.469 119.800 -0.057 0.000 2.096 106 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 106 Q C 2.090 178.057 176.000 -0.054 0.000 0.982 106 Q CA 2.868 58.636 55.803 -0.058 0.000 0.850 106 Q CB -0.396 28.314 28.738 -0.045 0.000 0.901 106 Q HN 0.951 nan 8.270 nan 0.000 0.422 107 S N -0.526 115.146 115.700 -0.046 0.000 2.423 107 S HA -0.114 4.356 4.470 0.000 0.000 0.231 107 S C 1.752 176.323 174.600 -0.049 0.000 1.014 107 S CA 0.958 59.133 58.200 -0.042 0.000 0.965 107 S CB -0.405 62.775 63.200 -0.033 0.000 0.785 107 S HN 0.398 nan 8.310 nan 0.000 0.495 108 L N 1.554 122.741 121.223 -0.060 0.000 2.095 108 L HA 0.252 4.592 4.340 0.000 0.000 0.204 108 L C 2.165 178.984 176.870 -0.085 0.000 1.080 108 L CA 1.292 56.090 54.840 -0.070 0.000 0.759 108 L CB -0.747 41.266 42.059 -0.077 0.000 0.914 108 L HN 0.289 nan 8.230 nan 0.000 0.439 109 L N -0.532 120.634 121.223 -0.096 0.000 2.012 109 L HA -0.253 4.087 4.340 0.000 0.000 0.210 109 L C 2.559 179.379 176.870 -0.083 0.000 1.073 109 L CA 1.807 56.580 54.840 -0.111 0.000 0.748 109 L CB -0.740 41.249 42.059 -0.117 0.000 0.891 109 L HN 0.373 nan 8.230 nan 0.000 0.431 110 E N -0.341 119.821 120.200 -0.064 0.000 2.051 110 E HA -0.302 4.048 4.350 0.000 0.000 0.192 110 E C 2.186 178.761 176.600 -0.041 0.000 0.991 110 E CA 1.238 57.609 56.400 -0.047 0.000 0.799 110 E CB -0.125 29.552 29.700 -0.037 0.000 0.748 110 E HN 0.472 nan 8.360 nan 0.000 0.449 111 Q N 0.654 120.427 119.800 -0.044 0.000 2.135 111 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 111 Q C 2.177 178.152 176.000 -0.042 0.000 0.981 111 Q CA 1.214 56.995 55.803 -0.038 0.000 0.856 111 Q CB -0.045 28.668 28.738 -0.041 0.000 0.902 111 Q HN 0.311 nan 8.270 nan 0.000 0.425 112 I N 0.046 120.579 120.570 -0.061 0.000 2.202 112 I HA -0.284 3.886 4.170 0.000 0.000 0.242 112 I C 2.458 178.549 176.117 -0.044 0.000 1.091 112 I CA 1.122 62.381 61.300 -0.068 0.000 1.368 112 I CB -0.223 37.715 38.000 -0.103 0.000 1.058 112 I HN 0.145 nan 8.210 nan 0.000 0.410 113 R N 0.648 121.122 120.500 -0.043 0.000 2.127 113 R HA -0.157 4.183 4.340 0.000 0.000 0.238 113 R C 1.224 177.520 176.300 -0.007 0.000 1.134 113 R CA 1.363 57.447 56.100 -0.025 0.000 0.975 113 R CB -0.359 29.923 30.300 -0.029 0.000 0.865 113 R HN 0.406 nan 8.270 nan 0.000 0.447 114 D N 0.446 120.841 120.400 -0.008 0.000 2.340 114 D HA 0.057 4.697 4.640 0.000 0.000 0.220 114 D C 0.575 176.888 176.300 0.021 0.000 1.039 114 D CA 0.267 54.270 54.000 0.005 0.000 0.866 114 D CB 0.117 40.916 40.800 -0.001 0.000 0.913 114 D HN 0.179 nan 8.370 nan 0.000 0.523 115 I N 2.031 122.615 120.570 0.025 0.000 2.752 115 I HA -0.109 4.061 4.170 0.000 0.000 0.289 115 I C 0.635 176.813 176.117 0.102 0.000 1.197 115 I CA 0.646 61.980 61.300 0.056 0.000 1.432 115 I CB 0.470 38.497 38.000 0.044 0.000 1.359 115 I HN -0.278 nan 8.210 nan 0.000 0.571 116 D N 4.849 125.324 120.400 0.124 0.000 2.217 116 D HA 0.620 5.260 4.640 0.000 0.000 0.248 116 D C 0.147 176.567 176.300 0.200 0.000 1.008 116 D CA 0.239 54.309 54.000 0.118 0.000 0.914 116 D CB 1.954 42.798 40.800 0.075 0.000 1.182 116 D HN 0.806 nan 8.370 nan 0.000 0.451 117 G N 1.486 110.344 108.800 0.097 0.000 2.617 117 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 117 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 117 G C -1.369 173.409 174.900 -0.203 0.000 1.214 117 G CA -0.935 44.129 45.100 -0.058 0.000 0.796 117 G HN 0.414 nan 8.290 nan 0.000 0.654 118 D N 0.322 120.401 120.400 -0.536 0.000 2.193 118 D HA 0.624 5.264 4.640 0.000 0.000 0.244 118 D C -0.491 175.311 176.300 -0.831 0.000 1.064 118 D CA 0.427 54.171 54.000 -0.427 0.000 0.845 118 D CB 1.244 41.887 40.800 -0.263 0.000 1.148 118 D HN 0.210 nan 8.370 nan 0.000 0.464 119 F N 0.661 120.562 119.950 -0.081 0.000 2.562 119 F HA 0.200 4.727 4.527 0.000 0.000 0.319 119 F C 0.551 176.235 175.800 -0.193 0.000 1.154 119 F CA -0.863 57.013 58.000 -0.207 0.000 0.931 119 F CB 2.027 40.876 39.000 -0.251 0.000 1.198 119 F HN 0.115 nan 8.300 nan 0.000 0.444 120 E N 4.025 124.149 120.200 -0.126 0.000 2.070 120 E HA 0.363 4.713 4.350 0.000 0.000 0.261 120 E C -1.324 175.202 176.600 -0.122 0.000 0.926 120 E CA -0.420 55.940 56.400 -0.068 0.000 0.760 120 E CB 0.669 30.327 29.700 -0.070 0.000 1.133 120 E HN 0.426 nan 8.360 nan 0.000 0.420 121 F N 2.161 122.128 119.950 0.030 0.000 2.379 121 F HA 0.322 4.850 4.527 0.000 0.000 0.332 121 F C 0.584 176.432 175.800 0.079 0.000 1.096 121 F CA -0.306 57.713 58.000 0.031 0.000 1.105 121 F CB 1.306 40.282 39.000 -0.041 0.000 1.189 121 F HN 0.302 nan 8.300 nan 0.000 0.515 122 E N 0.939 121.315 120.200 0.293 0.000 2.260 122 E HA 0.356 4.706 4.350 0.000 0.000 0.266 122 E C -1.367 175.305 176.600 0.120 0.000 0.887 122 E CA -0.773 55.650 56.400 0.038 0.000 0.777 122 E CB 2.200 31.823 29.700 -0.129 0.000 1.205 122 E HN 0.418 nan 8.360 nan 0.000 0.414 123 T N 2.416 116.972 114.554 0.003 0.000 2.809 123 T HA 0.336 4.686 4.350 0.000 0.000 0.284 123 T C -1.058 173.609 174.700 -0.055 0.000 0.992 123 T CA -0.546 61.636 62.100 0.136 0.000 0.957 123 T CB 0.246 69.323 68.868 0.349 0.000 0.942 123 T HN 0.233 nan 8.240 nan 0.000 0.439 124 Y N 3.374 123.790 120.300 0.192 0.000 2.308 124 Y HA 0.538 5.088 4.550 0.000 0.000 0.329 124 Y C 0.134 176.131 175.900 0.163 0.000 1.111 124 Y CA -0.669 57.476 58.100 0.075 0.000 1.179 124 Y CB 0.724 39.237 38.460 0.090 0.000 1.201 124 Y HN 0.705 nan 8.280 nan 0.000 0.483 125 Y N -0.983 119.469 120.300 0.253 0.000 2.677 125 Y HA 0.837 5.387 4.550 0.000 0.000 0.334 125 Y C -0.921 175.092 175.900 0.189 0.000 1.154 125 Y CA -1.819 56.401 58.100 0.200 0.000 1.070 125 Y CB 1.056 39.614 38.460 0.164 0.000 1.294 125 Y HN 0.431 nan 8.280 nan 0.000 0.475 126 S N 0.453 116.419 115.700 0.444 0.000 2.568 126 S HA 0.436 4.906 4.470 0.000 0.000 0.293 126 S C -0.177 174.651 174.600 0.380 0.000 1.089 126 S CA -0.786 57.593 58.200 0.299 0.000 0.945 126 S CB 1.678 64.988 63.200 0.184 0.000 1.077 126 S HN 0.636 nan 8.310 nan 0.000 0.485 127 L N 2.096 123.479 121.223 0.267 0.000 2.265 127 L HA 0.010 4.350 4.340 0.000 0.000 0.215 127 L C 2.492 179.375 176.870 0.022 0.000 1.117 127 L CA 2.060 57.004 54.840 0.174 0.000 0.782 127 L CB -1.382 40.740 42.059 0.106 0.000 0.914 127 L HN 1.005 nan 8.230 nan 0.000 0.441 128 S N -3.324 112.404 115.700 0.046 0.000 2.540 128 S HA 0.027 4.497 4.470 0.000 0.000 0.218 128 S C 0.904 175.638 174.600 0.224 0.000 0.977 128 S CA -0.505 57.690 58.200 -0.009 0.000 0.918 128 S CB -0.841 62.373 63.200 0.024 0.000 0.806 128 S HN 0.353 nan 8.310 nan 0.000 0.496 129 C N 3.845 123.303 119.300 0.263 0.000 2.624 129 C HA 0.292 4.752 4.460 0.000 0.000 0.397 129 C C 1.773 176.974 174.990 0.352 0.000 1.331 129 C CA -0.322 58.868 59.018 0.287 0.000 1.716 129 C CB -1.159 26.730 27.740 0.247 0.000 2.452 129 C HN 0.666 nan 8.230 nan 0.000 0.586 130 H N 3.871 123.069 119.070 0.212 0.000 2.512 130 H HA 0.045 4.601 4.556 0.000 0.000 0.279 130 H C 1.416 176.752 175.328 0.013 0.000 0.999 130 H CA 1.594 57.664 56.048 0.037 0.000 1.283 130 H CB 0.303 30.040 29.762 -0.041 0.000 1.421 130 H HN 0.808 nan 8.280 nan 0.000 0.554 131 N N -0.696 118.100 118.700 0.159 0.000 2.336 131 N HA -0.012 4.728 4.740 0.000 0.000 0.189 131 N C 1.404 176.959 175.510 0.075 0.000 1.113 131 N CA -0.103 53.013 53.050 0.109 0.000 0.858 131 N CB 0.429 38.989 38.487 0.121 0.000 0.970 131 N HN 0.181 nan 8.380 nan 0.000 0.471 132 C N 0.905 120.256 119.300 0.085 0.000 2.475 132 C HA 0.048 4.508 4.460 0.000 0.000 0.279 132 C C -0.283 174.724 174.990 0.028 0.000 1.322 132 C CA 0.195 59.270 59.018 0.096 0.000 1.734 132 C CB -1.059 26.781 27.740 0.167 0.000 2.005 132 C HN 0.344 nan 8.230 nan 0.000 0.495 133 P HA -0.145 nan 4.420 nan 0.000 0.215 133 P C 0.812 178.098 177.300 -0.024 0.000 1.163 133 P CA 1.730 64.796 63.100 -0.057 0.000 0.894 133 P CB -0.165 31.469 31.700 -0.110 0.000 0.791 134 D N -1.079 119.310 120.400 -0.018 0.000 2.123 134 D HA -0.112 4.528 4.640 0.000 0.000 0.196 134 D C 2.006 178.304 176.300 -0.004 0.000 0.992 134 D CA 1.002 55.001 54.000 -0.001 0.000 0.833 134 D CB -0.903 39.898 40.800 0.002 0.000 0.954 134 D HN -0.000 nan 8.370 nan 0.000 0.455 135 V N 0.535 120.449 119.914 0.001 0.000 2.307 135 V HA -0.183 3.937 4.120 0.000 0.000 0.245 135 V C 2.663 178.724 176.094 -0.055 0.000 1.045 135 V CA 0.925 63.211 62.300 -0.023 0.000 1.024 135 V CB -0.428 31.410 31.823 0.024 0.000 0.651 135 V HN 0.055 nan 8.190 nan 0.000 0.449 136 V N -0.305 119.615 119.914 0.010 0.000 2.332 136 V HA -0.344 3.776 4.120 0.000 0.000 0.248 136 V C 2.476 178.593 176.094 0.039 0.000 1.055 136 V CA 2.158 64.492 62.300 0.057 0.000 1.038 136 V CB -0.694 31.149 31.823 0.033 0.000 0.651 136 V HN 0.603 nan 8.190 nan 0.000 0.450 137 Q N -0.511 119.322 119.800 0.055 0.000 2.079 137 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 137 Q C 2.432 178.520 176.000 0.147 0.000 0.974 137 Q CA 1.656 57.566 55.803 0.177 0.000 0.840 137 Q CB -0.396 28.449 28.738 0.177 0.000 0.898 137 Q HN 0.684 nan 8.270 nan 0.000 0.430 138 A N 0.910 123.717 122.820 -0.021 0.000 1.877 138 A HA -0.162 4.158 4.320 0.000 0.000 0.216 138 A C 2.034 179.460 177.584 -0.263 0.000 1.186 138 A CA 1.173 53.127 52.037 -0.139 0.000 0.620 138 A CB -0.673 18.233 19.000 -0.157 0.000 0.822 138 A HN 0.295 nan 8.150 nan 0.000 0.443 139 L N -0.496 120.480 121.223 -0.412 0.000 2.217 139 L HA -0.138 4.202 4.340 0.000 0.000 0.211 139 L C 2.210 178.839 176.870 -0.402 0.000 1.107 139 L CA 0.799 55.216 54.840 -0.705 0.000 0.783 139 L CB -0.583 40.623 42.059 -1.420 0.000 0.919 139 L HN 0.353 nan 8.230 nan 0.000 0.442 140 N N 0.292 118.936 118.700 -0.093 0.000 2.106 140 N HA -0.175 4.566 4.740 0.000 0.000 0.188 140 N C 1.743 177.331 175.510 0.131 0.000 1.029 140 N CA 1.044 54.187 53.050 0.156 0.000 0.848 140 N CB -0.376 38.285 38.487 0.290 0.000 1.007 140 N HN 0.127 nan 8.380 nan 0.000 0.423 141 L N 1.038 122.281 121.223 0.032 0.000 2.012 141 L HA -0.042 4.298 4.340 0.000 0.000 0.210 141 L C 2.036 178.774 176.870 -0.221 0.000 1.073 141 L CA 1.538 56.187 54.840 -0.318 0.000 0.748 141 L CB -0.618 40.988 42.059 -0.756 0.000 0.891 141 L HN 0.148 nan 8.230 nan 0.000 0.431 142 M N -0.888 118.588 119.600 -0.206 0.000 2.149 142 M HA -0.203 4.277 4.480 0.000 0.000 0.261 142 M C 2.223 178.475 176.300 -0.081 0.000 1.064 142 M CA 1.869 57.069 55.300 -0.167 0.000 1.102 142 M CB -0.621 31.847 32.600 -0.219 0.000 1.369 142 M HN 0.459 nan 8.290 nan 0.000 0.408 143 A N -0.482 122.313 122.820 -0.042 0.000 2.014 143 A HA -0.038 4.282 4.320 0.000 0.000 0.218 143 A C 2.211 179.813 177.584 0.030 0.000 1.163 143 A CA 1.112 53.164 52.037 0.025 0.000 0.652 143 A CB -0.699 18.341 19.000 0.067 0.000 0.808 143 A HN 0.299 nan 8.150 nan 0.000 0.449 144 V N -0.056 119.874 119.914 0.027 0.000 2.453 144 V HA -0.173 3.947 4.120 0.000 0.000 0.247 144 V C 2.377 178.469 176.094 -0.004 0.000 1.048 144 V CA 1.727 64.052 62.300 0.042 0.000 1.049 144 V CB -0.533 31.341 31.823 0.085 0.000 0.672 144 V HN 0.571 nan 8.190 nan 0.000 0.457 145 L N -0.426 120.767 121.223 -0.051 0.000 2.270 145 L HA 0.146 4.486 4.340 0.000 0.000 0.210 145 L C 0.919 177.772 176.870 -0.028 0.000 1.104 145 L CA 0.616 55.420 54.840 -0.060 0.000 0.804 145 L CB -0.044 41.949 42.059 -0.109 0.000 0.937 145 L HN 0.333 nan 8.230 nan 0.000 0.450 146 N N -0.041 118.653 118.700 -0.010 0.000 2.461 146 N HA 0.189 4.929 4.740 0.000 0.000 0.284 146 N C -2.182 173.349 175.510 0.034 0.000 1.049 146 N CA -1.799 51.260 53.050 0.014 0.000 0.889 146 N CB 2.186 40.686 38.487 0.022 0.000 1.365 146 N HN -0.249 nan 8.380 nan 0.000 0.499 147 P HA -0.051 nan 4.420 nan 0.000 0.225 147 P C 0.635 177.962 177.300 0.045 0.000 1.148 147 P CA 0.717 63.839 63.100 0.036 0.000 0.779 147 P CB 0.517 32.233 31.700 0.027 0.000 0.780 148 R N -0.484 120.051 120.500 0.059 0.000 2.275 148 R HA 0.215 4.555 4.340 0.000 0.000 0.199 148 R C 1.001 177.376 176.300 0.125 0.000 0.989 148 R CA 0.235 56.376 56.100 0.070 0.000 1.016 148 R CB -0.043 30.304 30.300 0.078 0.000 0.918 148 R HN 0.328 nan 8.270 nan 0.000 0.473 149 I N 2.133 122.785 120.570 0.138 0.000 2.328 149 I HA 0.182 4.352 4.170 0.000 0.000 0.287 149 I C -0.393 175.818 176.117 0.156 0.000 1.012 149 I CA -0.607 60.811 61.300 0.197 0.000 1.195 149 I CB 1.303 39.404 38.000 0.168 0.000 1.350 149 I HN -0.332 nan 8.210 nan 0.000 0.464 150 K N 4.704 125.211 120.400 0.179 0.000 2.123 150 K HA 0.504 4.824 4.320 0.000 0.000 0.259 150 K C -0.693 176.046 176.600 0.232 0.000 0.960 150 K CA -0.591 55.780 56.287 0.140 0.000 0.872 150 K CB 1.234 33.777 32.500 0.072 0.000 1.079 150 K HN 0.468 nan 8.250 nan 0.000 0.440 151 H N 0.543 119.617 119.070 0.007 0.000 2.966 151 H HA 0.329 4.885 4.556 0.000 0.000 0.347 151 H C -1.314 173.929 175.328 -0.141 0.000 1.048 151 H CA -0.581 55.445 56.048 -0.037 0.000 1.295 151 H CB 1.497 31.203 29.762 -0.093 0.000 1.744 151 H HN 0.534 nan 8.280 nan 0.000 0.513 152 T N 3.756 118.005 114.554 -0.508 0.000 2.791 152 T HA 0.450 4.800 4.350 0.000 0.000 0.288 152 T C -0.248 173.956 174.700 -0.827 0.000 0.999 152 T CA -0.497 61.240 62.100 -0.605 0.000 0.952 152 T CB 1.021 69.661 68.868 -0.379 0.000 0.938 152 T HN 0.630 nan 8.240 nan 0.000 0.444 153 A N 4.379 126.670 122.820 -0.882 0.000 2.260 153 A HA 0.710 5.030 4.320 0.000 0.000 0.308 153 A C -0.143 177.314 177.584 -0.213 0.000 1.254 153 A CA -0.595 51.150 52.037 -0.487 0.000 0.874 153 A CB -0.190 18.511 19.000 -0.497 0.000 1.153 153 A HN 0.873 nan 8.150 nan 0.000 0.527 154 I N 2.402 122.780 120.570 -0.320 0.000 2.339 154 I HA 0.180 4.351 4.170 0.000 0.000 0.290 154 I C -0.267 175.436 176.117 -0.691 0.000 0.994 154 I CA -0.545 60.504 61.300 -0.418 0.000 1.191 154 I CB 1.673 39.336 38.000 -0.560 0.000 1.343 154 I HN 0.663 nan 8.210 nan 0.000 0.458 155 D N 5.261 125.352 120.400 -0.514 0.000 2.338 155 D HA 0.099 4.739 4.640 0.000 0.000 0.255 155 D C 1.356 177.599 176.300 -0.094 0.000 1.237 155 D CA -0.136 53.511 54.000 -0.588 0.000 0.883 155 D CB 1.537 42.318 40.800 -0.032 0.000 1.087 155 D HN 0.688 nan 8.370 nan 0.000 0.485 156 G N 2.806 111.551 108.800 -0.092 0.000 2.586 156 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 156 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 156 G C 1.221 176.151 174.900 0.051 0.000 1.128 156 G CA 0.333 45.482 45.100 0.082 0.000 0.774 156 G HN 0.597 nan 8.290 nan 0.000 0.543 157 G N -0.735 108.078 108.800 0.022 0.000 2.777 157 G HA2 0.137 4.098 3.960 0.000 0.000 0.211 157 G HA3 0.137 4.098 3.960 0.000 0.000 0.211 157 G C 1.387 176.254 174.900 -0.055 0.000 1.149 157 G CA 1.140 46.241 45.100 0.002 0.000 0.785 157 G HN 0.337 nan 8.290 nan 0.000 0.536 158 T N -0.138 114.359 114.554 -0.096 0.000 2.990 158 T HA 0.238 4.588 4.350 0.000 0.000 0.249 158 T C 0.214 174.492 174.700 -0.704 0.000 1.039 158 T CA 0.015 61.904 62.100 -0.352 0.000 1.036 158 T CB 0.126 68.774 68.868 -0.367 0.000 0.994 158 T HN 0.164 nan 8.240 nan 0.000 0.489 159 F N 1.801 121.754 119.950 0.005 0.000 2.679 159 F HA 0.404 4.931 4.527 0.000 0.000 0.354 159 F C 1.322 177.125 175.800 0.006 0.000 1.423 159 F CA -0.891 57.118 58.000 0.015 0.000 1.141 159 F CB 0.337 39.361 39.000 0.039 0.000 1.168 159 F HN -0.094 nan 8.300 nan 0.000 0.530 160 Q N 0.893 120.715 119.800 0.036 0.000 2.152 160 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 160 Q C 2.252 178.260 176.000 0.014 0.000 0.985 160 Q CA 1.997 57.809 55.803 0.015 0.000 0.863 160 Q CB -0.180 28.549 28.738 -0.015 0.000 0.904 160 Q HN 0.534 nan 8.270 nan 0.000 0.422 161 N N 0.651 119.368 118.700 0.028 0.000 2.205 161 N HA -0.238 4.502 4.740 0.000 0.000 0.186 161 N C 1.138 176.654 175.510 0.009 0.000 1.015 161 N CA 1.496 54.559 53.050 0.020 0.000 0.862 161 N CB -0.275 38.232 38.487 0.034 0.000 0.986 161 N HN 0.416 nan 8.380 nan 0.000 0.429 162 E N 0.020 120.241 120.200 0.035 0.000 2.208 162 E HA 0.014 4.364 4.350 0.000 0.000 0.193 162 E C 1.840 178.320 176.600 -0.200 0.000 0.988 162 E CA 0.208 56.589 56.400 -0.032 0.000 0.828 162 E CB 0.102 29.856 29.700 0.090 0.000 0.763 162 E HN 0.295 nan 8.360 nan 0.000 0.478 163 I N 1.331 121.793 120.570 -0.180 0.000 2.226 163 I HA -0.214 3.957 4.170 0.000 0.000 0.245 163 I C 2.826 178.856 176.117 -0.144 0.000 1.100 163 I CA 1.769 62.927 61.300 -0.238 0.000 1.374 163 I CB -1.543 36.383 38.000 -0.124 0.000 1.057 163 I HN 0.223 nan 8.210 nan 0.000 0.413 164 T N -2.160 112.346 114.554 -0.080 0.000 2.937 164 T HA -0.062 4.288 4.350 0.000 0.000 0.260 164 T C 1.749 176.422 174.700 -0.045 0.000 1.051 164 T CA 0.790 62.862 62.100 -0.048 0.000 1.141 164 T CB -0.238 68.614 68.868 -0.026 0.000 0.879 164 T HN 0.258 nan 8.240 nan 0.000 0.459 165 E N 1.007 121.176 120.200 -0.052 0.000 2.070 165 E HA -0.099 4.251 4.350 0.000 0.000 0.197 165 E C 2.320 178.893 176.600 -0.045 0.000 1.004 165 E CA 1.140 57.515 56.400 -0.042 0.000 0.805 165 E CB -0.025 29.650 29.700 -0.041 0.000 0.744 165 E HN 0.461 nan 8.360 nan 0.000 0.451 166 R N 0.172 120.617 120.500 -0.091 0.000 2.334 166 R HA 0.101 4.441 4.340 0.000 0.000 0.220 166 R C 0.125 176.445 176.300 0.032 0.000 0.917 166 R CA 0.056 56.126 56.100 -0.051 0.000 1.073 166 R CB -0.280 29.898 30.300 -0.203 0.000 1.056 166 R HN 0.266 nan 8.270 nan 0.000 0.506 167 N N 0.862 119.558 118.700 -0.008 0.000 2.740 167 N HA -0.156 4.585 4.740 0.000 0.000 0.248 167 N C -0.953 174.575 175.510 0.030 0.000 1.062 167 N CA -0.204 52.855 53.050 0.015 0.000 0.704 167 N CB -0.366 38.145 38.487 0.039 0.000 0.968 167 N HN -0.075 nan 8.380 nan 0.000 0.547 168 V N 2.576 122.482 119.914 -0.014 0.000 2.415 168 V HA 0.034 4.154 4.120 0.000 0.000 0.267 168 V C 1.478 177.580 176.094 0.013 0.000 1.042 168 V CA 0.187 62.492 62.300 0.010 0.000 1.000 168 V CB 1.312 33.076 31.823 -0.098 0.000 1.015 168 V HN 0.353 nan 8.190 nan 0.000 0.478 169 M N 3.356 122.978 119.600 0.037 0.000 2.465 169 M HA 0.312 4.792 4.480 0.000 0.000 0.249 169 M C 0.820 177.147 176.300 0.045 0.000 1.130 169 M CA 0.440 55.760 55.300 0.033 0.000 1.067 169 M CB 0.346 32.964 32.600 0.030 0.000 1.394 169 M HN 0.773 nan 8.290 nan 0.000 0.483 170 G N 0.052 108.890 108.800 0.063 0.000 2.576 170 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 170 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 170 G C -1.611 173.358 174.900 0.115 0.000 1.442 170 G CA -0.552 44.596 45.100 0.080 0.000 0.792 170 G HN 0.068 nan 8.290 nan 0.000 0.491 171 V N -2.104 117.891 119.914 0.135 0.000 2.962 171 V HA 0.927 5.048 4.120 0.000 0.000 0.313 171 V C -2.536 173.658 176.094 0.167 0.000 1.099 171 V CA -2.391 60.018 62.300 0.182 0.000 0.971 171 V CB 2.120 34.074 31.823 0.218 0.000 1.028 171 V HN 0.749 nan 8.190 nan 0.000 0.430 172 P HA 0.496 nan 4.420 nan 0.000 0.275 172 P C -0.694 176.741 177.300 0.225 0.000 1.228 172 P CA 0.014 63.252 63.100 0.229 0.000 0.786 172 P CB 1.567 33.389 31.700 0.203 0.000 0.927 173 A N 3.060 126.068 122.820 0.314 0.000 2.291 173 A HA 0.554 4.874 4.320 0.000 0.000 0.311 173 A C -0.509 177.334 177.584 0.431 0.000 1.224 173 A CA -0.626 51.610 52.037 0.333 0.000 0.821 173 A CB 0.811 20.071 19.000 0.433 0.000 1.172 173 A HN 0.322 nan 8.150 nan 0.000 0.494 174 V N 2.544 122.620 119.914 0.270 0.000 2.513 174 V HA 0.658 4.778 4.120 0.000 0.000 0.299 174 V C -0.830 175.383 176.094 0.199 0.000 1.035 174 V CA -0.351 62.155 62.300 0.342 0.000 0.889 174 V CB 1.154 33.181 31.823 0.340 0.000 0.988 174 V HN 0.726 nan 8.190 nan 0.000 0.440 175 F N 2.514 122.626 119.950 0.269 0.000 2.577 175 F HA 0.769 5.296 4.527 0.000 0.000 0.318 175 F C -0.099 175.733 175.800 0.054 0.000 1.065 175 F CA -0.980 57.140 58.000 0.201 0.000 0.929 175 F CB 2.146 41.241 39.000 0.158 0.000 1.237 175 F HN 0.275 nan 8.300 nan 0.000 0.468 176 V N 3.258 123.234 119.914 0.104 0.000 2.686 176 V HA 0.394 4.514 4.120 0.000 0.000 0.306 176 V C -0.694 175.355 176.094 -0.075 0.000 1.065 176 V CA -0.900 61.228 62.300 -0.286 0.000 0.894 176 V CB 1.586 33.041 31.823 -0.614 0.000 1.004 176 V HN 0.800 nan 8.190 nan 0.000 0.424 177 N N 4.775 123.402 118.700 -0.121 0.000 2.716 177 N HA -0.218 4.522 4.740 0.000 0.000 0.250 177 N C 1.092 176.608 175.510 0.011 0.000 1.033 177 N CA 1.801 54.813 53.050 -0.064 0.000 0.727 177 N CB -1.191 37.245 38.487 -0.085 0.000 0.950 177 N HN 1.725 nan 8.380 nan 0.000 0.541 178 G N -1.720 107.117 108.800 0.061 0.000 2.253 178 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 178 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 178 G C 0.006 175.051 174.900 0.241 0.000 0.998 178 G CA 0.852 46.015 45.100 0.105 0.000 0.621 178 G HN 0.531 nan 8.290 nan 0.000 0.524 179 K N 0.974 121.520 120.400 0.245 0.000 2.203 179 K HA 0.476 4.796 4.320 0.000 0.000 0.251 179 K C -0.049 176.678 176.600 0.212 0.000 0.944 179 K CA -0.821 55.621 56.287 0.259 0.000 0.829 179 K CB 1.739 34.321 32.500 0.136 0.000 1.125 179 K HN 0.335 nan 8.250 nan 0.000 0.430 180 E N 1.253 121.457 120.200 0.006 0.000 2.608 180 E HA -0.145 4.205 4.350 0.000 0.000 0.259 180 E C -0.165 176.388 176.600 -0.079 0.000 0.951 180 E CA 0.381 56.545 56.400 -0.394 0.000 0.945 180 E CB 0.224 29.739 29.700 -0.309 0.000 0.916 180 E HN 0.474 nan 8.360 nan 0.000 0.477 181 F N 1.797 121.604 119.950 -0.238 0.000 2.557 181 F HA 0.351 4.878 4.527 0.000 0.000 0.278 181 F C 0.602 176.371 175.800 -0.052 0.000 1.051 181 F CA 1.011 58.978 58.000 -0.055 0.000 1.357 181 F CB 1.108 40.161 39.000 0.088 0.000 1.104 181 F HN 0.490 nan 8.300 nan 0.000 0.654 182 G N 0.561 109.384 108.800 0.038 0.000 2.355 182 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 182 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 182 G C -2.249 172.671 174.900 0.033 0.000 1.507 182 G CA -0.730 44.343 45.100 -0.044 0.000 0.823 182 G HN 0.275 nan 8.290 nan 0.000 0.569 183 Q N -0.457 119.352 119.800 0.015 0.000 2.416 183 Q HA 0.607 4.947 4.340 0.000 0.000 0.281 183 Q C 0.338 176.369 176.000 0.051 0.000 1.067 183 Q CA 0.333 56.166 55.803 0.050 0.000 0.809 183 Q CB 2.296 31.053 28.738 0.032 0.000 1.418 183 Q HN 2.578 nan 8.270 nan 0.000 0.411 184 G N 1.759 110.604 108.800 0.074 0.000 2.741 184 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 184 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 184 G C -1.009 173.928 174.900 0.061 0.000 1.364 184 G CA -0.350 44.789 45.100 0.066 0.000 0.866 184 G HN 0.710 nan 8.290 nan 0.000 0.555 185 R N -0.134 120.396 120.500 0.050 0.000 2.585 185 R HA 0.427 4.767 4.340 0.000 0.000 0.275 185 R C 0.687 177.004 176.300 0.027 0.000 1.018 185 R CA 1.278 57.403 56.100 0.041 0.000 1.072 185 R CB -0.015 30.307 30.300 0.036 0.000 0.953 185 R HN 0.679 nan 8.270 nan 0.000 0.419 186 M N -0.461 119.153 119.600 0.024 0.000 2.414 186 M HA 0.300 4.780 4.480 0.000 0.000 0.287 186 M C -0.545 175.755 176.300 -0.000 0.000 1.181 186 M CA -1.095 54.213 55.300 0.013 0.000 0.933 186 M CB 2.068 34.687 32.600 0.031 0.000 1.732 186 M HN 0.541 nan 8.290 nan 0.000 0.486 187 T N -0.901 113.647 114.554 -0.010 0.000 2.881 187 T HA 0.460 4.810 4.350 0.000 0.000 0.278 187 T C 0.679 175.355 174.700 -0.041 0.000 0.982 187 T CA -0.865 61.222 62.100 -0.022 0.000 0.989 187 T CB 1.496 70.352 68.868 -0.021 0.000 1.058 187 T HN 0.743 nan 8.240 nan 0.000 0.529 188 L N 0.963 122.151 121.223 -0.059 0.000 2.046 188 L HA 0.030 4.370 4.340 0.000 0.000 0.208 188 L C 2.583 179.406 176.870 -0.077 0.000 1.077 188 L CA 2.106 56.892 54.840 -0.091 0.000 0.747 188 L CB -1.515 40.481 42.059 -0.106 0.000 0.896 188 L HN 0.943 nan 8.230 nan 0.000 0.432 189 T N -0.428 114.091 114.554 -0.058 0.000 2.788 189 T HA -0.168 4.182 4.350 0.000 0.000 0.268 189 T C 1.659 176.336 174.700 -0.038 0.000 1.044 189 T CA 1.738 63.809 62.100 -0.049 0.000 1.139 189 T CB -0.222 68.621 68.868 -0.040 0.000 0.867 189 T HN 0.496 nan 8.240 nan 0.000 0.454 190 E N 0.476 120.658 120.200 -0.030 0.000 2.150 190 E HA -0.011 4.339 4.350 0.000 0.000 0.193 190 E C 2.099 178.698 176.600 -0.002 0.000 0.985 190 E CA 0.753 57.140 56.400 -0.022 0.000 0.814 190 E CB -0.212 29.475 29.700 -0.022 0.000 0.752 190 E HN 0.492 nan 8.360 nan 0.000 0.466 191 I N 0.527 121.102 120.570 0.009 0.000 2.286 191 I HA -0.213 3.957 4.170 0.000 0.000 0.245 191 I C 2.286 178.428 176.117 0.042 0.000 1.104 191 I CA 0.664 62.011 61.300 0.079 0.000 1.397 191 I CB -0.118 37.862 38.000 -0.033 0.000 1.072 191 I HN -0.031 nan 8.210 nan 0.000 0.417 192 V N 1.142 121.031 119.914 -0.042 0.000 2.407 192 V HA -0.274 3.846 4.120 0.000 0.000 0.248 192 V C 2.705 178.780 176.094 -0.032 0.000 1.055 192 V CA 1.909 64.173 62.300 -0.061 0.000 1.049 192 V CB -0.957 30.820 31.823 -0.078 0.000 0.662 192 V HN 0.486 nan 8.190 nan 0.000 0.455 193 A N -0.367 122.442 122.820 -0.020 0.000 1.933 193 A HA -0.222 4.098 4.320 0.000 0.000 0.218 193 A C 2.300 179.881 177.584 -0.005 0.000 1.175 193 A CA 1.818 53.845 52.037 -0.017 0.000 0.628 193 A CB -0.392 18.595 19.000 -0.022 0.000 0.814 193 A HN 0.528 nan 8.150 nan 0.000 0.444 194 K N -0.976 119.432 120.400 0.014 0.000 2.097 194 K HA -0.035 4.285 4.320 0.000 0.000 0.205 194 K C 1.649 178.292 176.600 0.072 0.000 1.050 194 K CA 1.372 57.670 56.287 0.019 0.000 0.938 194 K CB -0.165 32.316 32.500 -0.031 0.000 0.718 194 K HN 0.316 nan 8.250 nan 0.000 0.442 195 V N 0.695 120.642 119.914 0.055 0.000 3.590 195 V HA -0.018 4.102 4.120 0.000 0.000 0.265 195 V C 0.274 176.287 176.094 -0.135 0.000 1.239 195 V CA 0.252 62.482 62.300 -0.116 0.000 1.117 195 V CB 0.165 31.766 31.823 -0.369 0.000 0.818 195 V HN 0.174 nan 8.190 nan 0.000 0.451 196 D N 0.000 120.368 120.400 -0.053 0.000 6.856 196 D HA 0.000 4.640 4.640 0.000 0.000 0.175 196 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 196 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683