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 3a3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRPEFG SLLGKGALTG DATA SEQUENCE NIKGVATVDN ITEEEDRLKV YIKIPKDLXX XXLSEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETLN 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 0.000 176.103 176.300 -0.328 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 F N 0.777 120.727 119.950 0.000 0.000 2.575 2 F HA 0.544 5.078 4.527 0.012 0.000 0.330 2 F C 1.362 177.162 175.800 0.000 0.000 1.056 2 F CA -0.627 57.374 58.000 0.002 0.000 0.964 2 F CB 1.599 40.603 39.000 0.007 0.000 1.258 2 F HN 0.527 nan 8.300 nan 0.000 0.484 3 K N 0.444 120.958 120.400 0.190 0.000 2.361 3 K HA 0.218 4.544 4.320 0.011 0.000 0.196 3 K C 1.037 177.702 176.600 0.107 0.000 1.039 3 K CA 0.595 56.945 56.287 0.107 0.000 1.001 3 K CB 0.132 32.677 32.500 0.075 0.000 0.795 3 K HN 0.941 nan 8.250 nan 0.000 0.495 4 G N 2.122 110.997 108.800 0.124 0.000 2.198 4 G HA2 -0.258 3.708 3.960 0.011 0.000 0.260 4 G HA3 -0.258 3.708 3.960 0.011 0.000 0.260 4 G C -0.082 174.864 174.900 0.078 0.000 1.025 4 G CA 0.010 45.162 45.100 0.086 0.000 0.769 4 G HN 0.251 nan 8.290 nan 0.000 0.507 5 I N 0.651 121.263 120.570 0.071 0.000 2.355 5 I HA 0.318 4.495 4.170 0.011 0.000 0.288 5 I C 0.645 176.780 176.117 0.030 0.000 0.999 5 I CA -1.137 60.194 61.300 0.053 0.000 1.163 5 I CB 1.809 39.842 38.000 0.055 0.000 1.316 5 I HN -0.123 nan 8.210 nan 0.000 0.454 6 V N 7.061 126.976 119.914 0.001 0.000 2.572 6 V HA 0.020 4.146 4.120 0.011 0.000 0.291 6 V C 0.958 177.036 176.094 -0.025 0.000 1.039 6 V CA 0.250 62.533 62.300 -0.028 0.000 1.055 6 V CB 1.085 32.872 31.823 -0.059 0.000 0.969 6 V HN 0.803 nan 8.190 nan 0.000 0.482 7 Q N 2.992 122.774 119.800 -0.031 0.000 2.384 7 Q HA 0.391 4.737 4.340 0.011 0.000 0.207 7 Q C 0.835 176.805 176.000 -0.051 0.000 0.904 7 Q CA 0.576 56.364 55.803 -0.025 0.000 0.933 7 Q CB 0.978 29.712 28.738 -0.006 0.000 1.077 7 Q HN 0.972 nan 8.270 nan 0.000 0.522 8 G N -0.177 108.571 108.800 -0.087 0.000 2.349 8 G HA2 0.548 4.515 3.960 0.011 0.000 0.294 8 G HA3 0.548 4.515 3.960 0.011 0.000 0.294 8 G C -2.024 172.790 174.900 -0.143 0.000 1.380 8 G CA -0.373 44.664 45.100 -0.104 0.000 0.811 8 G HN 0.057 nan 8.290 nan 0.000 0.519 9 A N -0.833 121.908 122.820 -0.131 0.000 2.330 9 A HA 0.927 5.254 4.320 0.011 0.000 0.327 9 A C 0.455 177.948 177.584 -0.152 0.000 1.155 9 A CA 0.173 52.133 52.037 -0.130 0.000 0.803 9 A CB 1.401 20.351 19.000 -0.084 0.000 1.208 9 A HN 1.956 nan 8.150 nan 0.000 0.477 10 G N 0.724 109.427 108.800 -0.161 0.000 2.434 10 G HA2 0.587 4.553 3.960 0.011 0.000 0.330 10 G HA3 0.587 4.553 3.960 0.011 0.000 0.330 10 G C -0.578 174.326 174.900 0.007 0.000 1.155 10 G CA -0.511 44.545 45.100 -0.074 0.000 0.917 10 G HN 0.557 nan 8.290 nan 0.000 0.493 11 I N 1.439 122.041 120.570 0.054 0.000 2.406 11 I HA 0.289 4.466 4.170 0.011 0.000 0.290 11 I C 0.116 176.271 176.117 0.063 0.000 0.999 11 I CA -0.649 60.677 61.300 0.042 0.000 1.124 11 I CB 1.710 39.725 38.000 0.026 0.000 1.289 11 I HN 0.307 nan 8.210 nan 0.000 0.441 12 I N 5.916 126.520 120.570 0.057 0.000 2.533 12 I HA -0.002 4.174 4.170 0.011 0.000 0.284 12 I C 1.372 177.496 176.117 0.012 0.000 1.109 12 I CA 0.314 61.647 61.300 0.054 0.000 1.412 12 I CB 0.742 38.770 38.000 0.047 0.000 1.396 12 I HN 0.689 nan 8.210 nan 0.000 0.543 13 K N 6.422 126.817 120.400 -0.007 0.000 2.287 13 K HA 0.182 4.509 4.320 0.011 0.000 0.199 13 K C -0.064 176.524 176.600 -0.021 0.000 1.061 13 K CA 0.601 56.877 56.287 -0.019 0.000 0.976 13 K CB 0.552 33.030 32.500 -0.036 0.000 0.898 13 K HN 0.519 nan 8.250 nan 0.000 0.492 14 K N 0.311 120.692 120.400 -0.032 0.000 2.508 14 K HA 0.443 4.770 4.320 0.011 0.000 0.260 14 K C -1.176 175.396 176.600 -0.046 0.000 0.949 14 K CA -0.781 55.502 56.287 -0.007 0.000 0.834 14 K CB 2.471 35.011 32.500 0.067 0.000 1.365 14 K HN -0.085 nan 8.250 nan 0.000 0.437 15 I N 0.994 121.528 120.570 -0.059 0.000 2.571 15 I HA 0.175 4.352 4.170 0.011 0.000 0.289 15 I C -0.908 175.205 176.117 -0.006 0.000 1.115 15 I CA -0.643 60.586 61.300 -0.120 0.000 1.045 15 I CB 2.433 40.267 38.000 -0.276 0.000 1.238 15 I HN 0.479 nan 8.210 nan 0.000 0.424 16 S N 5.119 120.855 115.700 0.059 0.000 2.433 16 S HA 0.411 4.888 4.470 0.011 0.000 0.310 16 S C -0.415 174.230 174.600 0.074 0.000 1.097 16 S CA -0.778 57.462 58.200 0.066 0.000 1.103 16 S CB 0.872 64.118 63.200 0.077 0.000 0.992 16 S HN 0.392 nan 8.310 nan 0.000 0.469 17 K N 3.265 123.697 120.400 0.052 0.000 2.266 17 K HA 0.300 4.627 4.320 0.011 0.000 0.274 17 K C -0.126 176.502 176.600 0.046 0.000 1.090 17 K CA -0.371 55.949 56.287 0.056 0.000 0.925 17 K CB 0.345 32.871 32.500 0.043 0.000 1.225 17 K HN 0.486 nan 8.250 nan 0.000 0.458 18 N N 3.056 121.787 118.700 0.051 0.000 2.480 18 N HA 0.001 4.748 4.740 0.011 0.000 0.281 18 N C -1.044 174.488 175.510 0.037 0.000 1.381 18 N CA -0.159 52.913 53.050 0.038 0.000 0.903 18 N CB 0.764 39.271 38.487 0.034 0.000 1.274 18 N HN 0.534 nan 8.380 nan 0.000 0.505 19 D N 1.046 121.471 120.400 0.041 0.000 2.801 19 D HA -0.001 4.646 4.640 0.011 0.000 0.232 19 D C 0.520 176.844 176.300 0.040 0.000 1.128 19 D CA -0.287 53.742 54.000 0.049 0.000 1.003 19 D CB -0.032 40.809 40.800 0.068 0.000 1.110 19 D HN 0.246 nan 8.370 nan 0.000 0.477 20 D N -1.290 119.129 120.400 0.032 0.000 2.349 20 D HA 0.010 4.656 4.640 0.011 0.000 0.214 20 D C 0.067 176.382 176.300 0.026 0.000 1.063 20 D CA -0.233 53.784 54.000 0.028 0.000 0.847 20 D CB 0.404 41.216 40.800 0.021 0.000 0.933 20 D HN 0.150 nan 8.370 nan 0.000 0.513 21 T N -0.857 113.717 114.554 0.033 0.000 2.923 21 T HA 0.477 4.834 4.350 0.011 0.000 0.311 21 T C -1.912 172.823 174.700 0.060 0.000 1.183 21 T CA -0.560 61.559 62.100 0.032 0.000 1.020 21 T CB 1.786 70.667 68.868 0.021 0.000 1.165 21 T HN -0.003 nan 8.240 nan 0.000 0.482 22 Q N 1.764 121.609 119.800 0.075 0.000 2.359 22 Q HA 0.474 4.821 4.340 0.011 0.000 0.274 22 Q C -1.138 174.974 176.000 0.187 0.000 1.074 22 Q CA -0.935 54.962 55.803 0.158 0.000 0.810 22 Q CB 3.012 31.916 28.738 0.277 0.000 1.342 22 Q HN 0.570 nan 8.270 nan 0.000 0.427 23 R N 1.832 122.471 120.500 0.232 0.000 2.295 23 R HA 0.341 4.687 4.340 0.011 0.000 0.324 23 R C -1.098 175.450 176.300 0.413 0.000 0.968 23 R CA -0.194 56.063 56.100 0.261 0.000 0.837 23 R CB 0.773 31.184 30.300 0.185 0.000 1.133 23 R HN 0.669 nan 8.270 nan 0.000 0.450 24 H N 2.127 121.294 119.070 0.163 0.000 2.459 24 H HA 0.306 4.868 4.556 0.011 0.000 0.332 24 H C -0.124 175.268 175.328 0.105 0.000 1.094 24 H CA -1.087 55.052 56.048 0.151 0.000 1.224 24 H CB 2.076 31.932 29.762 0.156 0.000 1.449 24 H HN 0.786 nan 8.280 nan 0.000 0.484 25 G N 3.643 112.442 108.800 -0.001 0.000 2.370 25 G HA2 0.502 4.469 3.960 0.011 0.000 0.317 25 G HA3 0.502 4.469 3.960 0.011 0.000 0.317 25 G C -0.515 174.262 174.900 -0.204 0.000 1.162 25 G CA -0.454 44.310 45.100 -0.559 0.000 0.922 25 G HN 0.540 nan 8.290 nan 0.000 0.454 26 I N 1.870 122.370 120.570 -0.116 0.000 2.418 26 I HA 0.206 4.382 4.170 0.011 0.000 0.287 26 I C 0.182 176.388 176.117 0.149 0.000 1.008 26 I CA -0.652 60.730 61.300 0.137 0.000 1.104 26 I CB 2.267 40.521 38.000 0.423 0.000 1.264 26 I HN 0.276 nan 8.210 nan 0.000 0.438 27 T N 6.094 120.725 114.554 0.128 0.000 2.817 27 T HA 0.230 4.586 4.350 0.011 0.000 0.295 27 T C -0.333 174.569 174.700 0.337 0.000 0.958 27 T CA 0.289 62.484 62.100 0.159 0.000 1.157 27 T CB -0.154 68.762 68.868 0.081 0.000 0.898 27 T HN 0.078 nan 8.240 nan 0.000 0.536 28 F N 5.158 125.116 119.950 0.012 0.000 2.425 28 F HA 0.446 4.979 4.527 0.011 0.000 0.331 28 F C -1.663 174.149 175.800 0.021 0.000 1.085 28 F CA -2.866 55.151 58.000 0.029 0.000 1.028 28 F CB 0.922 39.947 39.000 0.042 0.000 1.177 28 F HN 0.342 nan 8.300 nan 0.000 0.487 29 P HA 0.101 nan 4.420 nan 0.000 0.274 29 P C 0.258 177.621 177.300 0.105 0.000 1.231 29 P CA -0.328 62.815 63.100 0.072 0.000 0.790 29 P CB 1.175 32.878 31.700 0.005 0.000 0.951 30 K N 2.232 122.678 120.400 0.077 0.000 2.074 30 K HA -0.227 4.099 4.320 0.011 0.000 0.209 30 K C 1.554 178.202 176.600 0.079 0.000 1.048 30 K CA 2.414 58.746 56.287 0.076 0.000 0.926 30 K CB -0.626 31.905 32.500 0.051 0.000 0.713 30 K HN 0.520 nan 8.250 nan 0.000 0.444 31 D N 0.252 120.690 120.400 0.063 0.000 2.144 31 D HA -0.188 4.459 4.640 0.011 0.000 0.200 31 D C 1.963 178.310 176.300 0.079 0.000 0.978 31 D CA 1.412 55.447 54.000 0.059 0.000 0.833 31 D CB -0.299 40.525 40.800 0.040 0.000 0.961 31 D HN 0.458 nan 8.370 nan 0.000 0.470 32 I N 0.026 120.652 120.570 0.094 0.000 2.277 32 I HA -0.149 4.027 4.170 0.011 0.000 0.243 32 I C 2.584 178.867 176.117 0.276 0.000 1.094 32 I CA 0.268 61.656 61.300 0.145 0.000 1.393 32 I CB -0.264 37.761 38.000 0.041 0.000 1.078 32 I HN -0.026 nan 8.210 nan 0.000 0.417 33 L N 1.205 122.617 121.223 0.314 0.000 2.021 33 L HA -0.247 4.100 4.340 0.011 0.000 0.215 33 L C 2.370 179.315 176.870 0.125 0.000 1.074 33 L CA 2.020 57.011 54.840 0.252 0.000 0.760 33 L CB -0.657 41.506 42.059 0.173 0.000 0.889 33 L HN 0.202 nan 8.230 nan 0.000 0.433 34 E N -0.693 119.568 120.200 0.102 0.000 2.418 34 E HA -0.076 4.280 4.350 0.011 0.000 0.197 34 E C 2.112 178.749 176.600 0.062 0.000 1.026 34 E CA 0.988 57.426 56.400 0.065 0.000 0.862 34 E CB -0.104 29.628 29.700 0.054 0.000 0.799 34 E HN 0.769 nan 8.360 nan 0.000 0.518 35 S N -0.037 115.713 115.700 0.084 0.000 2.548 35 S HA 0.055 4.532 4.470 0.011 0.000 0.215 35 S C 0.975 175.620 174.600 0.075 0.000 0.976 35 S CA -0.173 58.070 58.200 0.072 0.000 0.908 35 S CB -0.244 63.002 63.200 0.076 0.000 0.781 35 S HN 0.058 nan 8.310 nan 0.000 0.519 36 V N -0.224 119.743 119.914 0.088 0.000 2.881 36 V HA 0.877 5.004 4.120 0.011 0.000 0.316 36 V C -0.799 175.298 176.094 0.005 0.000 1.070 36 V CA -0.960 61.381 62.300 0.068 0.000 0.976 36 V CB 1.682 33.580 31.823 0.126 0.000 1.038 36 V HN 0.566 nan 8.190 nan 0.000 0.446 37 E N 1.002 121.192 120.200 -0.016 0.000 2.454 37 E HA 0.445 4.801 4.350 0.011 0.000 0.279 37 E C -1.423 175.137 176.600 -0.066 0.000 1.029 37 E CA -1.275 55.100 56.400 -0.042 0.000 0.831 37 E CB 1.637 31.324 29.700 -0.022 0.000 1.405 37 E HN 0.591 nan 8.360 nan 0.000 0.463 38 K N 0.104 120.460 120.400 -0.073 0.000 2.530 38 K HA 0.109 4.435 4.320 0.011 0.000 0.280 38 K C 0.796 177.366 176.600 -0.049 0.000 1.004 38 K CA 1.690 57.929 56.287 -0.079 0.000 1.071 38 K CB 0.183 32.643 32.500 -0.067 0.000 0.876 38 K HN 0.902 nan 8.250 nan 0.000 0.487 39 G N 2.422 111.194 108.800 -0.046 0.000 2.217 39 G HA2 -0.265 3.701 3.960 0.011 0.000 0.246 39 G HA3 -0.265 3.701 3.960 0.011 0.000 0.246 39 G C 0.339 175.251 174.900 0.020 0.000 0.990 39 G CA 0.209 45.303 45.100 -0.010 0.000 0.627 39 G HN 0.583 nan 8.290 nan 0.000 0.522 40 T N 1.264 115.832 114.554 0.022 0.000 2.908 40 T HA 0.389 4.745 4.350 0.011 0.000 0.301 40 T C 0.491 175.275 174.700 0.141 0.000 1.019 40 T CA 0.469 62.615 62.100 0.076 0.000 1.152 40 T CB 1.728 70.650 68.868 0.089 0.000 0.966 40 T HN 0.500 nan 8.240 nan 0.000 0.540 41 V N 6.766 126.779 119.914 0.166 0.000 2.347 41 V HA 0.580 4.707 4.120 0.011 0.000 0.280 41 V C 0.222 176.508 176.094 0.321 0.000 1.021 41 V CA -0.483 61.949 62.300 0.219 0.000 0.847 41 V CB 0.593 32.525 31.823 0.182 0.000 0.990 41 V HN 0.914 nan 8.190 nan 0.000 0.444 42 M N 4.696 124.463 119.600 0.279 0.000 2.779 42 M HA 0.726 5.213 4.480 0.011 0.000 0.277 42 M C -1.880 174.347 176.300 -0.121 0.000 1.284 42 M CA -0.949 54.490 55.300 0.231 0.000 0.801 42 M CB 2.376 35.152 32.600 0.293 0.000 1.712 42 M HN 0.189 nan 8.290 nan 0.000 0.453 43 L N 2.008 123.020 121.223 -0.352 0.000 2.295 43 L HA 0.701 5.048 4.340 0.011 0.000 0.285 43 L C -1.111 175.623 176.870 -0.228 0.000 1.035 43 L CA -1.084 53.504 54.840 -0.419 0.000 0.806 43 L CB 1.732 43.423 42.059 -0.613 0.000 1.214 43 L HN 0.495 nan 8.230 nan 0.000 0.426 44 V N 3.122 122.921 119.914 -0.192 0.000 2.444 44 V HA 0.272 4.399 4.120 0.011 0.000 0.294 44 V C 0.098 176.183 176.094 -0.016 0.000 1.022 44 V CA -0.750 61.480 62.300 -0.117 0.000 0.850 44 V CB 1.364 33.066 31.823 -0.202 0.000 0.992 44 V HN 0.849 nan 8.190 nan 0.000 0.426 45 N N 4.037 122.676 118.700 -0.101 0.000 2.716 45 N HA -0.233 4.514 4.740 0.011 0.000 0.250 45 N C 1.282 176.715 175.510 -0.129 0.000 1.033 45 N CA 1.673 54.628 53.050 -0.158 0.000 0.727 45 N CB -0.959 37.342 38.487 -0.309 0.000 0.950 45 N HN 1.527 nan 8.380 nan 0.000 0.541 46 G N -1.816 106.909 108.800 -0.125 0.000 2.179 46 G HA2 -0.348 3.618 3.960 0.011 0.000 0.260 46 G HA3 -0.348 3.618 3.960 0.011 0.000 0.260 46 G C 0.392 175.217 174.900 -0.124 0.000 0.977 46 G CA 0.518 45.541 45.100 -0.127 0.000 0.641 46 G HN 0.845 nan 8.290 nan 0.000 0.533 47 C N 1.505 120.763 119.300 -0.071 0.000 2.295 47 C HA 0.771 5.238 4.460 0.011 0.000 0.331 47 C C 1.261 176.180 174.990 -0.119 0.000 1.280 47 C CA 0.102 59.107 59.018 -0.022 0.000 1.746 47 C CB 0.621 28.479 27.740 0.197 0.000 2.328 47 C HN 0.811 nan 8.230 nan 0.000 0.521 48 S N 5.642 121.267 115.700 -0.126 0.000 2.498 48 S HA 0.520 4.997 4.470 0.011 0.000 0.281 48 S C -0.593 173.965 174.600 -0.069 0.000 1.265 48 S CA 0.064 58.198 58.200 -0.110 0.000 1.071 48 S CB -0.376 62.809 63.200 -0.024 0.000 0.894 48 S HN 0.684 nan 8.310 nan 0.000 0.491 49 L N 3.727 124.918 121.223 -0.053 0.000 2.415 49 L HA 0.501 4.848 4.340 0.011 0.000 0.256 49 L C -0.353 176.659 176.870 0.238 0.000 1.010 49 L CA -0.965 53.878 54.840 0.005 0.000 0.826 49 L CB 2.634 44.545 42.059 -0.248 0.000 1.405 49 L HN 0.407 nan 8.230 nan 0.000 0.410 50 T N 0.939 115.656 114.554 0.272 0.000 2.771 50 T HA 0.359 4.716 4.350 0.011 0.000 0.281 50 T C -0.075 174.694 174.700 0.115 0.000 0.982 50 T CA -0.470 61.752 62.100 0.202 0.000 0.978 50 T CB 1.652 70.573 68.868 0.087 0.000 0.930 50 T HN 0.202 nan 8.240 nan 0.000 0.447 51 V N 4.621 124.479 119.914 -0.093 0.000 2.493 51 V HA -0.004 4.123 4.120 0.011 0.000 0.292 51 V C 1.360 177.298 176.094 -0.260 0.000 1.016 51 V CA 0.314 62.316 62.300 -0.496 0.000 1.097 51 V CB 0.598 32.178 31.823 -0.406 0.000 0.947 51 V HN 0.836 nan 8.190 nan 0.000 0.479 52 V N 5.048 124.801 119.914 -0.269 0.000 2.825 52 V HA 0.201 4.327 4.120 0.011 0.000 0.246 52 V C 0.856 176.865 176.094 -0.141 0.000 1.068 52 V CA 1.041 63.255 62.300 -0.144 0.000 1.088 52 V CB 0.003 31.771 31.823 -0.093 0.000 0.733 52 V HN 0.922 nan 8.190 nan 0.000 0.468 53 R N -0.472 119.940 120.500 -0.147 0.000 2.664 53 R HA 0.502 4.849 4.340 0.011 0.000 0.260 53 R C -2.309 173.977 176.300 -0.023 0.000 1.062 53 R CA -0.558 55.476 56.100 -0.109 0.000 0.902 53 R CB 1.677 31.842 30.300 -0.225 0.000 1.258 53 R HN 0.183 nan 8.270 nan 0.000 0.465 54 I N 1.748 122.298 120.570 -0.033 0.000 2.499 54 I HA 0.314 4.491 4.170 0.011 0.000 0.288 54 I C -0.726 175.402 176.117 0.019 0.000 1.048 54 I CA -0.767 60.519 61.300 -0.023 0.000 1.062 54 I CB 2.270 40.206 38.000 -0.107 0.000 1.238 54 I HN 0.468 nan 8.210 nan 0.000 0.426 55 S N 4.249 119.997 115.700 0.079 0.000 2.756 55 S HA 0.703 5.180 4.470 0.011 0.000 0.303 55 S C 0.390 175.014 174.600 0.040 0.000 1.135 55 S CA 0.359 58.599 58.200 0.066 0.000 1.066 55 S CB 0.866 64.141 63.200 0.125 0.000 1.008 55 S HN 1.146 nan 8.310 nan 0.000 0.482 56 G N 5.252 114.061 108.800 0.015 0.000 2.634 56 G HA2 -0.365 3.602 3.960 0.011 0.000 0.318 56 G HA3 -0.365 3.602 3.960 0.011 0.000 0.318 56 G C 0.326 175.226 174.900 -0.000 0.000 1.207 56 G CA 0.963 46.069 45.100 0.010 0.000 0.987 56 G HN 0.962 nan 8.290 nan 0.000 0.547 57 D N 0.482 120.886 120.400 0.006 0.000 2.340 57 D HA 0.309 4.956 4.640 0.011 0.000 0.217 57 D C 0.778 177.058 176.300 -0.033 0.000 1.081 57 D CA 0.449 54.454 54.000 0.008 0.000 0.842 57 D CB 0.058 40.885 40.800 0.046 0.000 0.934 57 D HN 0.563 nan 8.370 nan 0.000 0.511 58 V N 1.145 121.011 119.914 -0.079 0.000 2.350 58 V HA 0.316 4.443 4.120 0.011 0.000 0.276 58 V C 0.074 175.970 176.094 -0.330 0.000 1.028 58 V CA -0.908 61.270 62.300 -0.204 0.000 0.860 58 V CB 1.630 33.322 31.823 -0.219 0.000 0.990 58 V HN -0.044 nan 8.190 nan 0.000 0.453 59 V N 5.908 125.525 119.914 -0.496 0.000 2.398 59 V HA 0.470 4.597 4.120 0.011 0.000 0.286 59 V C -0.769 175.003 176.094 -0.535 0.000 1.026 59 V CA -0.702 61.236 62.300 -0.603 0.000 0.868 59 V CB 1.364 32.463 31.823 -1.206 0.000 0.982 59 V HN 0.722 nan 8.190 nan 0.000 0.443 60 Y N 4.167 124.211 120.300 -0.428 0.000 2.387 60 Y HA 0.717 5.274 4.550 0.011 0.000 0.336 60 Y C -0.325 175.271 175.900 -0.507 0.000 1.067 60 Y CA -0.506 57.436 58.100 -0.263 0.000 1.114 60 Y CB 1.733 40.096 38.460 -0.162 0.000 1.208 60 Y HN 0.509 nan 8.280 nan 0.000 0.458 61 F N 1.041 121.052 119.950 0.100 0.000 2.576 61 F HA 0.348 4.883 4.527 0.013 0.000 0.313 61 F C -0.643 175.140 175.800 -0.028 0.000 1.078 61 F CA -1.226 56.769 58.000 -0.009 0.000 0.921 61 F CB 1.577 40.511 39.000 -0.111 0.000 1.232 61 F HN 0.344 nan 8.300 nan 0.000 0.459 62 D N 2.880 123.350 120.400 0.116 0.000 2.274 62 D HA 0.415 5.062 4.640 0.011 0.000 0.239 62 D C -0.540 175.723 176.300 -0.061 0.000 1.104 62 D CA -0.055 53.964 54.000 0.032 0.000 0.840 62 D CB 1.722 42.533 40.800 0.019 0.000 1.100 62 D HN 0.218 nan 8.370 nan 0.000 0.477 63 I N 2.969 123.454 120.570 -0.141 0.000 2.307 63 I HA 0.159 4.336 4.170 0.011 0.000 0.289 63 I C 0.728 176.787 176.117 -0.096 0.000 1.021 63 I CA -0.085 61.075 61.300 -0.234 0.000 1.224 63 I CB 1.112 38.846 38.000 -0.445 0.000 1.376 63 I HN 0.282 nan 8.210 nan 0.000 0.470 64 D N 2.417 122.775 120.400 -0.070 0.000 2.957 64 D HA -0.065 4.582 4.640 0.011 0.000 0.175 64 D C 1.418 177.707 176.300 -0.019 0.000 1.502 64 D CA -0.198 53.786 54.000 -0.027 0.000 1.524 64 D CB -0.462 40.329 40.800 -0.015 0.000 1.300 64 D HN 0.360 nan 8.370 nan 0.000 0.241 65 Q N 0.411 120.199 119.800 -0.019 0.000 2.152 65 Q HA -0.156 4.191 4.340 0.011 0.000 0.206 65 Q C 1.768 177.764 176.000 -0.006 0.000 0.985 65 Q CA 2.130 57.928 55.803 -0.009 0.000 0.863 65 Q CB -0.268 28.465 28.738 -0.008 0.000 0.904 65 Q HN 0.431 nan 8.270 nan 0.000 0.422 66 A N -0.083 122.724 122.820 -0.022 0.000 2.208 66 A HA 0.003 4.330 4.320 0.011 0.000 0.209 66 A C 1.740 179.344 177.584 0.035 0.000 1.161 66 A CA 0.105 52.143 52.037 0.002 0.000 0.782 66 A CB -0.294 18.692 19.000 -0.024 0.000 0.816 66 A HN 0.518 nan 8.150 nan 0.000 0.477 67 I N 0.068 120.650 120.570 0.019 0.000 2.567 67 I HA -0.237 3.940 4.170 0.011 0.000 0.257 67 I C 1.382 177.535 176.117 0.059 0.000 1.184 67 I CA 1.564 62.892 61.300 0.045 0.000 1.451 67 I CB -0.135 37.883 38.000 0.031 0.000 1.089 67 I HN 0.396 nan 8.210 nan 0.000 0.441 68 N N -1.297 117.429 118.700 0.043 0.000 2.299 68 N HA 0.027 4.774 4.740 0.011 0.000 0.187 68 N C 0.604 176.135 175.510 0.036 0.000 1.099 68 N CA 0.927 54.000 53.050 0.037 0.000 0.867 68 N CB 0.363 38.867 38.487 0.027 0.000 0.974 68 N HN 0.388 nan 8.380 nan 0.000 0.477 69 T N -3.253 111.327 114.554 0.043 0.000 3.209 69 T HA 0.168 4.524 4.350 0.011 0.000 0.295 69 T C 0.282 175.006 174.700 0.040 0.000 0.977 69 T CA -0.408 61.713 62.100 0.035 0.000 0.922 69 T CB -0.026 68.860 68.868 0.030 0.000 1.152 69 T HN 0.051 nan 8.240 nan 0.000 0.527 70 T N -1.704 112.887 114.554 0.060 0.000 2.812 70 T HA 0.502 4.858 4.350 0.011 0.000 0.294 70 T C 1.015 175.717 174.700 0.004 0.000 1.159 70 T CA 0.041 62.171 62.100 0.050 0.000 1.008 70 T CB 1.486 70.475 68.868 0.202 0.000 1.289 70 T HN 0.030 nan 8.240 nan 0.000 0.514 71 T N -1.430 113.041 114.554 -0.139 0.000 3.100 71 T HA 0.162 4.519 4.350 0.011 0.000 0.253 71 T C 1.281 175.919 174.700 -0.103 0.000 1.118 71 T CA 0.032 62.046 62.100 -0.143 0.000 1.058 71 T CB -0.836 67.903 68.868 -0.216 0.000 0.953 71 T HN 0.467 nan 8.240 nan 0.000 0.515 72 F N 2.040 121.981 119.950 -0.014 0.000 2.120 72 F HA 0.022 4.555 4.527 0.011 0.000 0.300 72 F C 2.786 178.659 175.800 0.123 0.000 1.095 72 F CA 1.213 59.220 58.000 0.011 0.000 1.249 72 F CB -0.451 38.432 39.000 -0.195 0.000 0.995 72 F HN 0.108 nan 8.300 nan 0.000 0.480 73 R N 0.702 121.352 120.500 0.250 0.000 2.170 73 R HA -0.172 4.175 4.340 0.011 0.000 0.242 73 R C 1.285 177.672 176.300 0.144 0.000 1.145 73 R CA 1.739 57.952 56.100 0.189 0.000 0.984 73 R CB -0.218 30.154 30.300 0.120 0.000 0.869 73 R HN 0.380 nan 8.270 nan 0.000 0.455 74 E N -0.155 120.108 120.200 0.106 0.000 2.481 74 E HA 0.101 4.458 4.350 0.011 0.000 0.198 74 E C -0.106 176.524 176.600 0.051 0.000 1.027 74 E CA -0.275 56.161 56.400 0.061 0.000 0.900 74 E CB 0.446 30.163 29.700 0.029 0.000 0.993 74 E HN 0.301 nan 8.360 nan 0.000 0.482 75 L N 1.720 122.998 121.223 0.092 0.000 2.464 75 L HA 0.152 4.499 4.340 0.011 0.000 0.264 75 L C 0.681 177.570 176.870 0.032 0.000 1.199 75 L CA 0.205 55.085 54.840 0.067 0.000 0.818 75 L CB 0.405 42.542 42.059 0.131 0.000 1.102 75 L HN -0.020 nan 8.230 nan 0.000 0.473 76 E N 0.570 120.772 120.200 0.004 0.000 2.312 76 E HA 0.319 4.676 4.350 0.011 0.000 0.267 76 E C -0.927 175.657 176.600 -0.025 0.000 0.894 76 E CA -0.878 55.512 56.400 -0.017 0.000 0.773 76 E CB 2.411 32.105 29.700 -0.009 0.000 1.241 76 E HN 0.142 nan 8.360 nan 0.000 0.432 77 V N 1.312 121.205 119.914 -0.036 0.000 2.720 77 V HA 0.124 4.251 4.120 0.011 0.000 0.307 77 V C 1.546 177.633 176.094 -0.012 0.000 1.071 77 V CA 2.086 64.369 62.300 -0.028 0.000 1.199 77 V CB 0.203 32.012 31.823 -0.024 0.000 0.900 77 V HN 1.065 nan 8.190 nan 0.000 0.494 78 G N 3.685 112.482 108.800 -0.005 0.000 2.241 78 G HA2 -0.237 3.729 3.960 0.011 0.000 0.244 78 G HA3 -0.237 3.729 3.960 0.011 0.000 0.244 78 G C 0.244 175.142 174.900 -0.002 0.000 0.998 78 G CA 0.101 45.199 45.100 -0.002 0.000 0.621 78 G HN 0.648 nan 8.290 nan 0.000 0.519 79 N N 0.772 119.471 118.700 -0.001 0.000 2.482 79 N HA 0.426 5.172 4.740 0.011 0.000 0.260 79 N C 0.170 175.678 175.510 -0.003 0.000 1.236 79 N CA 0.176 53.222 53.050 -0.007 0.000 0.938 79 N CB 1.075 39.557 38.487 -0.008 0.000 1.128 79 N HN 0.605 nan 8.380 nan 0.000 0.448 80 K N 0.896 121.283 120.400 -0.022 0.000 2.211 80 K HA 0.430 4.757 4.320 0.011 0.000 0.275 80 K C -0.756 175.815 176.600 -0.049 0.000 1.024 80 K CA -0.682 55.587 56.287 -0.031 0.000 0.887 80 K CB 0.594 33.069 32.500 -0.042 0.000 1.084 80 K HN 0.373 nan 8.250 nan 0.000 0.463 81 V N 0.942 120.828 119.914 -0.047 0.000 2.815 81 V HA 0.529 4.656 4.120 0.011 0.000 0.314 81 V C -0.664 175.368 176.094 -0.103 0.000 1.064 81 V CA -1.187 61.071 62.300 -0.069 0.000 0.952 81 V CB 1.693 33.510 31.823 -0.010 0.000 1.020 81 V HN 0.717 nan 8.190 nan 0.000 0.439 82 N N 2.786 121.414 118.700 -0.121 0.000 2.499 82 N HA 0.612 5.359 4.740 0.011 0.000 0.281 82 N C -0.823 174.597 175.510 -0.150 0.000 1.098 82 N CA -0.159 52.812 53.050 -0.131 0.000 0.979 82 N CB 1.498 39.912 38.487 -0.123 0.000 1.121 82 N HN 0.711 nan 8.380 nan 0.000 0.466 83 L N 0.853 121.971 121.223 -0.175 0.000 2.346 83 L HA 0.517 4.864 4.340 0.011 0.000 0.276 83 L C 0.144 176.944 176.870 -0.117 0.000 1.006 83 L CA -0.563 54.156 54.840 -0.202 0.000 0.817 83 L CB 1.874 43.696 42.059 -0.396 0.000 1.272 83 L HN 0.467 nan 8.230 nan 0.000 0.421 84 E N 2.259 122.418 120.200 -0.069 0.000 2.287 84 E HA 0.448 4.805 4.350 0.011 0.000 0.274 84 E C -1.814 174.877 176.600 0.151 0.000 0.896 84 E CA -0.552 55.865 56.400 0.029 0.000 0.788 84 E CB 2.555 32.276 29.700 0.036 0.000 1.244 84 E HN 0.298 nan 8.360 nan 0.000 0.408 85 V N 4.432 124.463 119.914 0.194 0.000 2.567 85 V HA 0.369 4.495 4.120 0.011 0.000 0.289 85 V C 0.535 176.787 176.094 0.263 0.000 1.049 85 V CA -0.630 61.825 62.300 0.257 0.000 0.969 85 V CB 1.278 33.196 31.823 0.158 0.000 0.995 85 V HN 0.723 nan 8.190 nan 0.000 0.471 86 R N 4.070 124.682 120.500 0.187 0.000 2.734 86 R HA 0.226 4.573 4.340 0.011 0.000 0.266 86 R C -2.552 173.673 176.300 -0.126 0.000 1.044 86 R CA -1.134 54.840 56.100 -0.210 0.000 1.128 86 R CB -0.489 29.484 30.300 -0.545 0.000 1.010 86 R HN 0.382 nan 8.270 nan 0.000 0.461 87 P HA -0.046 nan 4.420 nan 0.000 0.264 87 P C 0.116 177.319 177.300 -0.162 0.000 1.183 87 P CA 0.045 63.086 63.100 -0.098 0.000 0.763 87 P CB 0.652 32.303 31.700 -0.081 0.000 0.807 88 E N 1.436 121.525 120.200 -0.186 0.000 2.028 88 E HA -0.092 4.264 4.350 0.011 0.000 0.191 88 E C 0.411 176.573 176.600 -0.730 0.000 0.988 88 E CA 1.592 57.709 56.400 -0.473 0.000 0.799 88 E CB -0.113 29.316 29.700 -0.451 0.000 0.755 88 E HN 0.495 nan 8.360 nan 0.000 0.447 89 F N -0.040 119.899 119.950 -0.018 0.000 2.879 89 F HA 0.411 4.945 4.527 0.012 0.000 0.354 89 F C 0.636 176.422 175.800 -0.024 0.000 1.291 89 F CA 0.077 58.066 58.000 -0.018 0.000 1.238 89 F CB 1.108 40.102 39.000 -0.011 0.000 1.005 89 F HN -0.014 nan 8.300 nan 0.000 0.508 90 G N 0.922 109.743 108.800 0.035 0.000 2.699 90 G HA2 0.220 4.186 3.960 0.011 0.000 0.686 90 G HA3 0.220 4.186 3.960 0.011 0.000 0.686 90 G C -0.639 174.265 174.900 0.006 0.000 1.301 90 G CA -0.599 44.508 45.100 0.010 0.000 0.816 90 G HN 0.855 nan 8.290 nan 0.000 0.595 91 S N -0.834 114.858 115.700 -0.013 0.000 2.570 91 S HA 0.740 5.217 4.470 0.011 0.000 0.270 91 S C -0.535 174.058 174.600 -0.013 0.000 1.149 91 S CA -1.001 57.194 58.200 -0.009 0.000 0.837 91 S CB 1.815 65.004 63.200 -0.018 0.000 1.124 91 S HN 1.234 nan 8.310 nan 0.000 0.465 92 L N 2.357 123.575 121.223 -0.009 0.000 2.315 92 L HA 0.306 4.653 4.340 0.011 0.000 0.283 92 L C 0.119 176.976 176.870 -0.022 0.000 1.089 92 L CA -0.832 53.999 54.840 -0.014 0.000 0.833 92 L CB 0.577 42.629 42.059 -0.012 0.000 1.170 92 L HN 0.710 nan 8.230 nan 0.000 0.442 93 L N 2.423 123.630 121.223 -0.025 0.000 2.574 93 L HA 0.319 4.666 4.340 0.011 0.000 0.281 93 L C 0.946 177.791 176.870 -0.042 0.000 1.212 93 L CA -0.495 54.326 54.840 -0.031 0.000 1.082 93 L CB -0.964 41.079 42.059 -0.027 0.000 1.362 93 L HN 0.555 nan 8.230 nan 0.000 0.451 94 G N 2.428 111.194 108.800 -0.056 0.000 2.750 94 G HA2 0.249 4.216 3.960 0.011 0.000 0.250 94 G HA3 0.249 4.216 3.960 0.011 0.000 0.250 94 G C 0.427 175.259 174.900 -0.114 0.000 1.230 94 G CA 0.423 45.467 45.100 -0.093 0.000 0.883 94 G HN 1.124 nan 8.290 nan 0.000 0.573 95 K N -2.080 118.222 120.400 -0.163 0.000 6.566 95 K HA -0.167 4.159 4.320 0.011 0.000 0.190 95 K C 1.110 177.438 176.600 -0.454 0.000 1.368 95 K CA 1.525 57.618 56.287 -0.323 0.000 0.785 95 K CB -1.579 30.739 32.500 -0.304 0.000 0.561 95 K HN 1.695 nan 8.250 nan 0.000 0.557 96 G N 1.969 110.443 108.800 -0.543 0.000 3.959 96 G HA2 0.603 4.569 3.960 0.011 0.000 0.298 96 G HA3 0.603 4.569 3.960 0.011 0.000 0.298 96 G C 0.303 175.165 174.900 -0.063 0.000 1.211 96 G CA 0.389 45.316 45.100 -0.289 0.000 1.001 96 G HN 0.813 nan 8.290 nan 0.000 0.561 97 A N 0.464 123.250 122.820 -0.058 0.000 2.511 97 A HA 0.581 4.908 4.320 0.011 0.000 0.242 97 A C 0.175 177.790 177.584 0.053 0.000 1.069 97 A CA 0.149 52.193 52.037 0.011 0.000 0.763 97 A CB 0.354 19.354 19.000 0.000 0.000 1.001 97 A HN 0.411 nan 8.150 nan 0.000 0.498 98 L N 2.077 123.366 121.223 0.111 0.000 2.325 98 L HA 0.417 4.764 4.340 0.011 0.000 0.278 98 L C 1.583 178.567 176.870 0.191 0.000 1.023 98 L CA -0.153 54.759 54.840 0.121 0.000 0.811 98 L CB 1.956 44.069 42.059 0.091 0.000 1.249 98 L HN 0.991 nan 8.230 nan 0.000 0.431 99 T N -3.033 111.602 114.554 0.135 0.000 3.051 99 T HA 0.139 4.496 4.350 0.011 0.000 0.255 99 T C 1.256 176.046 174.700 0.150 0.000 1.085 99 T CA 0.509 62.710 62.100 0.168 0.000 1.109 99 T CB 0.377 69.303 68.868 0.097 0.000 0.921 99 T HN 0.966 nan 8.240 nan 0.000 0.488 100 G N 1.589 110.405 108.800 0.028 0.000 2.159 100 G HA2 -0.262 3.705 3.960 0.011 0.000 0.256 100 G HA3 -0.262 3.705 3.960 0.011 0.000 0.256 100 G C -0.051 174.839 174.900 -0.017 0.000 0.977 100 G CA -0.014 45.041 45.100 -0.075 0.000 0.652 100 G HN 0.765 nan 8.290 nan 0.000 0.531 101 N N 1.015 119.725 118.700 0.017 0.000 2.439 101 N HA 0.427 5.174 4.740 0.011 0.000 0.243 101 N C 0.547 176.065 175.510 0.014 0.000 1.088 101 N CA -0.564 52.497 53.050 0.019 0.000 0.940 101 N CB 0.097 38.601 38.487 0.028 0.000 1.180 101 N HN 0.150 nan 8.380 nan 0.000 0.505 102 I N 3.739 124.317 120.570 0.013 0.000 2.452 102 I HA 0.053 4.229 4.170 0.011 0.000 0.287 102 I C 1.370 177.497 176.117 0.016 0.000 1.079 102 I CA -0.117 61.191 61.300 0.012 0.000 1.387 102 I CB 1.165 39.175 38.000 0.016 0.000 1.404 102 I HN 0.499 nan 8.210 nan 0.000 0.522 103 K N 4.427 124.835 120.400 0.014 0.000 2.167 103 K HA 0.196 4.523 4.320 0.011 0.000 0.203 103 K C 0.919 177.527 176.600 0.014 0.000 1.052 103 K CA 0.350 56.646 56.287 0.015 0.000 0.956 103 K CB 0.204 32.713 32.500 0.015 0.000 0.735 103 K HN 0.867 nan 8.250 nan 0.000 0.451 104 G N -0.543 108.263 108.800 0.011 0.000 2.315 104 G HA2 0.213 4.180 3.960 0.011 0.000 0.294 104 G HA3 0.213 4.180 3.960 0.011 0.000 0.294 104 G C -1.664 173.236 174.900 0.001 0.000 1.300 104 G CA -0.866 44.240 45.100 0.009 0.000 0.843 104 G HN -0.154 nan 8.290 nan 0.000 0.527 105 V N 0.603 120.517 119.914 -0.000 0.000 2.509 105 V HA 0.711 4.838 4.120 0.011 0.000 0.284 105 V C 0.858 176.951 176.094 -0.002 0.000 1.047 105 V CA 0.590 62.885 62.300 -0.009 0.000 0.952 105 V CB 0.756 32.573 31.823 -0.011 0.000 0.988 105 V HN 1.536 nan 8.190 nan 0.000 0.469 106 A N 3.915 126.732 122.820 -0.004 0.000 2.437 106 A HA 0.959 5.285 4.320 0.011 0.000 0.288 106 A C -0.333 177.254 177.584 0.005 0.000 1.201 106 A CA -0.634 51.407 52.037 0.006 0.000 0.795 106 A CB 1.989 20.998 19.000 0.014 0.000 1.359 106 A HN 0.664 nan 8.150 nan 0.000 0.435 107 T N 0.389 114.952 114.554 0.015 0.000 2.881 107 T HA 0.463 4.820 4.350 0.011 0.000 0.290 107 T C -0.668 174.051 174.700 0.033 0.000 1.000 107 T CA -0.388 61.721 62.100 0.016 0.000 0.978 107 T CB 1.413 70.288 68.868 0.013 0.000 0.997 107 T HN 0.548 nan 8.240 nan 0.000 0.443 108 V N 3.363 123.297 119.914 0.033 0.000 2.458 108 V HA 0.009 4.135 4.120 0.011 0.000 0.287 108 V C 1.331 177.459 176.094 0.057 0.000 1.009 108 V CA 0.403 62.737 62.300 0.057 0.000 1.091 108 V CB 0.409 32.262 31.823 0.050 0.000 0.960 108 V HN 0.965 nan 8.190 nan 0.000 0.476 109 D N 4.397 124.847 120.400 0.083 0.000 2.137 109 D HA -0.028 4.619 4.640 0.011 0.000 0.202 109 D C 0.789 177.112 176.300 0.039 0.000 0.970 109 D CA 1.102 55.137 54.000 0.058 0.000 0.837 109 D CB 0.290 41.135 40.800 0.074 0.000 0.981 109 D HN 0.701 nan 8.370 nan 0.000 0.475 110 N N -0.892 117.867 118.700 0.099 0.000 2.815 110 N HA 0.189 4.936 4.740 0.011 0.000 0.253 110 N C -1.996 173.643 175.510 0.216 0.000 1.202 110 N CA -0.603 52.487 53.050 0.067 0.000 0.925 110 N CB 1.063 39.465 38.487 -0.141 0.000 1.622 110 N HN -0.207 nan 8.380 nan 0.000 0.497 111 I N 2.230 122.884 120.570 0.140 0.000 2.533 111 I HA 0.340 4.517 4.170 0.011 0.000 0.290 111 I C -0.105 176.086 176.117 0.123 0.000 1.056 111 I CA -0.351 61.045 61.300 0.161 0.000 1.057 111 I CB 1.266 39.321 38.000 0.091 0.000 1.240 111 I HN 0.613 nan 8.210 nan 0.000 0.423 112 T N 1.890 116.542 114.554 0.163 0.000 2.881 112 T HA 0.636 4.993 4.350 0.011 0.000 0.290 112 T C -0.605 174.154 174.700 0.098 0.000 1.000 112 T CA -0.838 61.326 62.100 0.105 0.000 0.978 112 T CB 1.977 70.903 68.868 0.097 0.000 0.997 112 T HN 0.471 nan 8.240 nan 0.000 0.443 113 E N 2.285 122.523 120.200 0.062 0.000 2.113 113 E HA 0.531 4.888 4.350 0.011 0.000 0.273 113 E C -0.766 175.861 176.600 0.045 0.000 0.924 113 E CA -0.735 55.697 56.400 0.053 0.000 0.764 113 E CB 1.139 30.860 29.700 0.034 0.000 1.104 113 E HN 0.848 nan 8.360 nan 0.000 0.406 114 E N 2.596 122.827 120.200 0.051 0.000 2.478 114 E HA 0.220 4.577 4.350 0.011 0.000 0.293 114 E C -0.716 175.911 176.600 0.045 0.000 1.011 114 E CA -0.859 55.566 56.400 0.042 0.000 0.834 114 E CB 1.052 30.776 29.700 0.040 0.000 1.226 114 E HN 0.177 nan 8.360 nan 0.000 0.419 115 E N 1.896 122.117 120.200 0.035 0.000 2.596 115 E HA -0.193 4.164 4.350 0.011 0.000 0.272 115 E C -0.548 176.072 176.600 0.034 0.000 1.039 115 E CA 1.212 57.632 56.400 0.033 0.000 0.804 115 E CB -1.427 28.296 29.700 0.038 0.000 1.373 115 E HN 0.905 nan 8.360 nan 0.000 0.404 116 D N -1.411 119.007 120.400 0.031 0.000 3.090 116 D HA -0.179 4.468 4.640 0.011 0.000 0.215 116 D C -0.107 176.214 176.300 0.036 0.000 1.140 116 D CA 1.232 55.249 54.000 0.029 0.000 0.937 116 D CB -0.214 40.602 40.800 0.027 0.000 1.108 116 D HN 0.224 nan 8.370 nan 0.000 0.420 117 R N 0.190 120.717 120.500 0.045 0.000 2.750 117 R HA 0.637 4.984 4.340 0.011 0.000 0.281 117 R C -0.281 176.061 176.300 0.069 0.000 0.972 117 R CA -0.977 55.157 56.100 0.056 0.000 0.912 117 R CB 1.309 31.649 30.300 0.067 0.000 1.187 117 R HN 0.053 nan 8.270 nan 0.000 0.464 118 L N 2.114 123.388 121.223 0.086 0.000 2.277 118 L HA 0.376 4.723 4.340 0.011 0.000 0.284 118 L C -0.590 176.376 176.870 0.160 0.000 1.028 118 L CA -0.064 54.844 54.840 0.112 0.000 0.835 118 L CB 0.591 42.703 42.059 0.088 0.000 1.215 118 L HN 0.388 nan 8.230 nan 0.000 0.425 119 K N 4.642 125.143 120.400 0.168 0.000 2.262 119 K HA 0.544 4.871 4.320 0.011 0.000 0.282 119 K C -1.132 175.562 176.600 0.157 0.000 1.066 119 K CA -0.534 55.879 56.287 0.210 0.000 0.901 119 K CB 1.630 34.305 32.500 0.293 0.000 1.089 119 K HN 0.367 nan 8.250 nan 0.000 0.476 120 V N 4.627 124.562 119.914 0.035 0.000 2.444 120 V HA 0.281 4.408 4.120 0.011 0.000 0.294 120 V C -1.193 174.849 176.094 -0.086 0.000 1.022 120 V CA -0.926 61.423 62.300 0.082 0.000 0.850 120 V CB 0.762 32.719 31.823 0.223 0.000 0.992 120 V HN 0.593 nan 8.190 nan 0.000 0.426 121 Y N 5.094 125.474 120.300 0.134 0.000 2.356 121 Y HA 0.638 5.191 4.550 0.006 0.000 0.334 121 Y C 0.095 176.035 175.900 0.067 0.000 0.958 121 Y CA -0.545 57.617 58.100 0.104 0.000 1.196 121 Y CB 1.444 39.920 38.460 0.026 0.000 1.137 121 Y HN 0.450 nan 8.280 nan 0.000 0.485 122 I N 4.064 124.729 120.570 0.158 0.000 2.378 122 I HA 0.288 4.465 4.170 0.011 0.000 0.291 122 I C -0.353 175.817 176.117 0.089 0.000 0.992 122 I CA -0.946 60.416 61.300 0.103 0.000 1.154 122 I CB 1.700 39.741 38.000 0.068 0.000 1.315 122 I HN 0.456 nan 8.210 nan 0.000 0.448 123 K N 7.264 127.706 120.400 0.070 0.000 2.262 123 K HA 0.393 4.720 4.320 0.011 0.000 0.282 123 K C -0.749 175.874 176.600 0.037 0.000 1.066 123 K CA -0.583 55.735 56.287 0.052 0.000 0.901 123 K CB 0.690 33.215 32.500 0.041 0.000 1.089 123 K HN 0.435 nan 8.250 nan 0.000 0.476 124 I N 7.549 128.140 120.570 0.034 0.000 2.337 124 I HA 0.209 4.386 4.170 0.011 0.000 0.291 124 I C -1.805 174.325 176.117 0.021 0.000 1.046 124 I CA -2.749 58.567 61.300 0.026 0.000 1.324 124 I CB 0.395 38.411 38.000 0.026 0.000 1.409 124 I HN 0.601 nan 8.210 nan 0.000 0.494 125 P HA 0.217 nan 4.420 nan 0.000 0.274 125 P C 0.693 178.001 177.300 0.014 0.000 1.246 125 P CA -0.517 62.592 63.100 0.015 0.000 0.795 125 P CB 1.216 32.923 31.700 0.012 0.000 1.006 126 K N 0.355 120.763 120.400 0.012 0.000 2.032 126 K HA -0.201 4.126 4.320 0.011 0.000 0.218 126 K C 0.304 176.911 176.600 0.011 0.000 1.054 126 K CA 1.961 58.255 56.287 0.011 0.000 0.941 126 K CB -0.504 32.002 32.500 0.010 0.000 0.720 126 K HN 0.557 nan 8.250 nan 0.000 0.449 127 D N 0.675 121.082 120.400 0.011 0.000 2.564 127 D HA 0.295 4.942 4.640 0.011 0.000 0.226 127 D C -0.840 175.467 176.300 0.012 0.000 1.149 127 D CA 0.023 54.030 54.000 0.011 0.000 0.994 127 D CB 0.132 40.938 40.800 0.010 0.000 1.029 127 D HN 0.022 nan 8.370 nan 0.000 0.517 134 S N 0.360 116.056 115.700 -0.007 0.000 2.507 134 S HA -0.072 4.405 4.470 0.011 0.000 0.235 134 S C 1.151 175.731 174.600 -0.033 0.000 0.988 134 S CA 1.152 59.337 58.200 -0.024 0.000 0.944 134 S CB -0.416 62.775 63.200 -0.015 0.000 0.762 134 S HN 0.621 nan 8.310 nan 0.000 0.526 135 E N 1.269 121.460 120.200 -0.014 0.000 2.474 135 E HA 0.113 4.470 4.350 0.011 0.000 0.194 135 E C -0.449 176.163 176.600 0.020 0.000 1.041 135 E CA 0.038 56.433 56.400 -0.007 0.000 0.874 135 E CB -0.376 29.324 29.700 -0.000 0.000 0.914 135 E HN 0.414 nan 8.360 nan 0.000 0.498 136 D N 0.764 121.179 120.400 0.026 0.000 2.451 136 D HA 0.238 4.885 4.640 0.011 0.000 0.259 136 D C -0.199 176.166 176.300 0.109 0.000 1.201 136 D CA -0.266 53.781 54.000 0.080 0.000 1.028 136 D CB 0.531 41.364 40.800 0.054 0.000 1.095 136 D HN 0.043 nan 8.370 nan 0.000 0.539 137 H N -0.781 118.266 119.070 -0.039 0.000 2.500 137 H HA 0.677 5.239 4.556 0.010 0.000 0.351 137 H C -0.417 174.904 175.328 -0.013 0.000 1.281 137 H CA -0.466 55.561 56.048 -0.036 0.000 1.368 137 H CB 1.156 30.900 29.762 -0.029 0.000 1.616 137 H HN 0.181 nan 8.280 nan 0.000 0.591 138 I N -0.525 120.112 120.570 0.111 0.000 2.841 138 I HA 0.499 4.675 4.170 0.011 0.000 0.298 138 I C -0.611 175.566 176.117 0.099 0.000 1.304 138 I CA -0.626 60.720 61.300 0.076 0.000 1.019 138 I CB 2.000 40.017 38.000 0.028 0.000 1.282 138 I HN 0.687 nan 8.210 nan 0.000 0.432 139 G N 7.311 116.159 108.800 0.079 0.000 2.343 139 G HA2 0.620 4.587 3.960 0.011 0.000 0.319 139 G HA3 0.620 4.587 3.960 0.011 0.000 0.319 139 G C -1.001 173.931 174.900 0.052 0.000 1.126 139 G CA -0.319 44.825 45.100 0.073 0.000 0.889 139 G HN 0.325 nan 8.290 nan 0.000 0.457 140 I N 1.738 122.344 120.570 0.060 0.000 2.410 140 I HA 0.252 4.429 4.170 0.011 0.000 0.286 140 I C 0.614 176.716 176.117 -0.025 0.000 1.009 140 I CA -0.773 60.544 61.300 0.028 0.000 1.111 140 I CB 0.748 38.797 38.000 0.082 0.000 1.262 140 I HN 0.796 nan 8.210 nan 0.000 0.443 141 N N 4.528 123.192 118.700 -0.061 0.000 2.708 141 N HA -0.253 4.494 4.740 0.011 0.000 0.249 141 N C 1.101 176.555 175.510 -0.094 0.000 1.097 141 N CA 0.634 53.622 53.050 -0.105 0.000 0.710 141 N CB -0.499 37.912 38.487 -0.126 0.000 1.032 141 N HN 1.141 nan 8.380 nan 0.000 0.551 142 G N -1.861 106.900 108.800 -0.066 0.000 2.179 142 G HA2 -0.321 3.645 3.960 0.011 0.000 0.260 142 G HA3 -0.321 3.645 3.960 0.011 0.000 0.260 142 G C 0.087 174.973 174.900 -0.023 0.000 0.977 142 G CA 0.269 45.332 45.100 -0.061 0.000 0.641 142 G HN 0.374 nan 8.290 nan 0.000 0.533 143 V N 1.430 121.338 119.914 -0.009 0.000 2.368 143 V HA 0.610 4.736 4.120 0.011 0.000 0.266 143 V C 0.812 176.985 176.094 0.133 0.000 1.045 143 V CA 0.240 62.563 62.300 0.038 0.000 0.899 143 V CB 1.435 33.234 31.823 -0.040 0.000 1.006 143 V HN 0.404 nan 8.190 nan 0.000 0.470 144 S N 4.972 120.767 115.700 0.158 0.000 2.475 144 S HA 0.462 4.939 4.470 0.011 0.000 0.281 144 S C -0.616 174.166 174.600 0.304 0.000 1.198 144 S CA -0.318 58.013 58.200 0.218 0.000 1.063 144 S CB -0.001 63.312 63.200 0.188 0.000 0.972 144 S HN 0.858 nan 8.310 nan 0.000 0.486 145 H N 2.058 121.182 119.070 0.091 0.000 3.046 145 H HA 0.292 4.854 4.556 0.010 0.000 0.363 145 H C -0.523 174.440 175.328 -0.609 0.000 1.203 145 H CA -0.452 55.496 56.048 -0.167 0.000 1.169 145 H CB 1.703 31.407 29.762 -0.097 0.000 1.851 145 H HN 0.740 nan 8.280 nan 0.000 0.546 146 S N 3.487 118.459 115.700 -1.215 0.000 2.558 146 S HA 0.142 4.619 4.470 0.011 0.000 0.288 146 S C 0.634 175.014 174.600 -0.368 0.000 1.318 146 S CA -0.458 57.220 58.200 -0.869 0.000 1.056 146 S CB -0.037 62.759 63.200 -0.674 0.000 0.853 146 S HN 0.394 nan 8.310 nan 0.000 0.505 147 I N 2.172 122.576 120.570 -0.278 0.000 2.575 147 I HA 0.148 4.325 4.170 0.011 0.000 0.285 147 I C 1.491 177.447 176.117 -0.269 0.000 1.085 147 I CA -0.145 61.013 61.300 -0.236 0.000 1.403 147 I CB 0.990 38.907 38.000 -0.138 0.000 1.409 147 I HN 0.830 nan 8.210 nan 0.000 0.557 148 E N 3.904 123.870 120.200 -0.390 0.000 2.079 148 E HA 0.128 4.484 4.350 0.011 0.000 0.191 148 E C -0.108 176.380 176.600 -0.186 0.000 0.961 148 E CA 1.084 57.230 56.400 -0.424 0.000 0.823 148 E CB 0.523 29.634 29.700 -0.982 0.000 0.789 148 E HN 0.565 nan 8.360 nan 0.000 0.459 149 E N -0.718 119.430 120.200 -0.087 0.000 2.412 149 E HA 0.391 4.748 4.350 0.011 0.000 0.279 149 E C -1.142 175.510 176.600 0.086 0.000 0.984 149 E CA -0.589 55.854 56.400 0.071 0.000 0.788 149 E CB 2.042 31.871 29.700 0.215 0.000 1.277 149 E HN 0.009 nan 8.360 nan 0.000 0.455 150 I N 1.372 121.985 120.570 0.072 0.000 2.466 150 I HA 0.310 4.487 4.170 0.011 0.000 0.289 150 I C -0.740 175.421 176.117 0.073 0.000 1.026 150 I CA -0.515 60.828 61.300 0.071 0.000 1.078 150 I CB 2.008 40.031 38.000 0.039 0.000 1.249 150 I HN 0.192 nan 8.210 nan 0.000 0.429 151 S N 5.177 120.928 115.700 0.084 0.000 2.605 151 S HA 0.410 4.886 4.470 0.011 0.000 0.308 151 S C -0.327 174.302 174.600 0.049 0.000 1.113 151 S CA -0.643 57.595 58.200 0.062 0.000 1.049 151 S CB 1.466 64.704 63.200 0.064 0.000 1.001 151 S HN 0.794 nan 8.310 nan 0.000 0.480 152 D N 2.459 122.879 120.400 0.034 0.000 4.134 152 D HA -0.206 4.441 4.640 0.011 0.000 0.141 152 D C 0.206 176.524 176.300 0.031 0.000 0.779 152 D CA 2.107 56.123 54.000 0.027 0.000 1.126 152 D CB -0.861 39.951 40.800 0.021 0.000 0.523 152 D HN 0.710 nan 8.370 nan 0.000 0.513 153 D N 0.849 121.268 120.400 0.032 0.000 2.402 153 D HA 0.271 4.917 4.640 0.011 0.000 0.216 153 D C 0.655 176.984 176.300 0.047 0.000 1.128 153 D CA -0.263 53.757 54.000 0.033 0.000 0.833 153 D CB -0.381 40.434 40.800 0.026 0.000 0.971 153 D HN 0.511 nan 8.370 nan 0.000 0.503 154 I N -0.310 120.298 120.570 0.063 0.000 2.378 154 I HA 0.464 4.640 4.170 0.011 0.000 0.291 154 I C -0.909 175.277 176.117 0.114 0.000 0.992 154 I CA -1.536 59.821 61.300 0.094 0.000 1.154 154 I CB 1.414 39.484 38.000 0.117 0.000 1.315 154 I HN -0.057 nan 8.210 nan 0.000 0.448 155 I N 6.895 127.525 120.570 0.100 0.000 2.331 155 I HA 0.521 4.697 4.170 0.011 0.000 0.292 155 I C -1.458 174.712 176.117 0.088 0.000 0.998 155 I CA -0.134 61.212 61.300 0.077 0.000 1.267 155 I CB 1.116 39.131 38.000 0.024 0.000 1.386 155 I HN 0.620 nan 8.210 nan 0.000 0.476 156 F N 8.773 128.644 119.950 -0.132 0.000 2.391 156 F HA 0.676 5.207 4.527 0.006 0.000 0.359 156 F C -1.049 174.532 175.800 -0.365 0.000 1.122 156 F CA -1.558 56.221 58.000 -0.368 0.000 1.120 156 F CB 0.499 39.308 39.000 -0.318 0.000 1.142 156 F HN 0.399 nan 8.300 nan 0.000 0.483 157 I N 6.006 126.253 120.570 -0.539 0.000 2.378 157 I HA 0.271 4.448 4.170 0.011 0.000 0.291 157 I C -0.333 175.204 176.117 -0.967 0.000 0.992 157 I CA -0.610 60.182 61.300 -0.847 0.000 1.154 157 I CB 1.437 38.936 38.000 -0.835 0.000 1.315 157 I HN 0.480 nan 8.210 nan 0.000 0.448 158 N N 6.252 124.330 118.700 -1.037 0.000 2.546 158 N HA 0.258 5.005 4.740 0.011 0.000 0.238 158 N C -1.509 173.652 175.510 -0.582 0.000 0.984 158 N CA -0.324 52.356 53.050 -0.616 0.000 0.935 158 N CB 0.382 38.573 38.487 -0.494 0.000 1.122 158 N HN 0.311 nan 8.380 nan 0.000 0.510 159 Y N 3.064 123.151 120.300 -0.354 0.000 2.352 159 Y HA 0.437 4.993 4.550 0.010 0.000 0.326 159 Y C -1.578 174.217 175.900 -0.176 0.000 1.166 159 Y CA -2.062 55.782 58.100 -0.427 0.000 1.182 159 Y CB 0.913 39.169 38.460 -0.339 0.000 1.216 159 Y HN 0.439 nan 8.280 nan 0.000 0.474 160 P HA 0.017 nan 4.420 nan 0.000 0.271 160 P C 0.294 177.623 177.300 0.048 0.000 1.216 160 P CA -0.204 62.935 63.100 0.066 0.000 0.776 160 P CB 1.096 32.844 31.700 0.080 0.000 0.881 161 K N 2.512 122.933 120.400 0.034 0.000 2.209 161 K HA -0.189 4.138 4.320 0.011 0.000 0.204 161 K C 1.486 178.084 176.600 -0.002 0.000 1.048 161 K CA 1.880 58.177 56.287 0.018 0.000 0.940 161 K CB -0.368 32.143 32.500 0.018 0.000 0.729 161 K HN 0.550 nan 8.250 nan 0.000 0.451 162 N N 0.570 119.272 118.700 0.004 0.000 2.258 162 N HA -0.198 4.548 4.740 0.011 0.000 0.187 162 N C 1.549 177.042 175.510 -0.028 0.000 1.012 162 N CA 1.115 54.161 53.050 -0.006 0.000 0.870 162 N CB -0.576 37.914 38.487 0.005 0.000 0.977 162 N HN 0.183 nan 8.380 nan 0.000 0.434 163 L N -0.558 120.639 121.223 -0.044 0.000 2.376 163 L HA 0.045 4.392 4.340 0.011 0.000 0.219 163 L C 1.906 178.693 176.870 -0.139 0.000 1.133 163 L CA 0.475 55.252 54.840 -0.105 0.000 0.816 163 L CB -0.339 41.621 42.059 -0.164 0.000 0.933 163 L HN 0.265 nan 8.230 nan 0.000 0.449 164 S N 0.081 115.722 115.700 -0.099 0.000 2.402 164 S HA -0.060 4.417 4.470 0.011 0.000 0.229 164 S C 1.882 176.440 174.600 -0.070 0.000 1.021 164 S CA 1.055 59.203 58.200 -0.087 0.000 0.974 164 S CB -0.010 63.160 63.200 -0.049 0.000 0.800 164 S HN 0.326 nan 8.310 nan 0.000 0.484 165 I N 0.823 121.361 120.570 -0.055 0.000 2.385 165 I HA -0.067 4.110 4.170 0.011 0.000 0.244 165 I C 2.521 178.608 176.117 -0.050 0.000 1.089 165 I CA 1.434 62.709 61.300 -0.042 0.000 1.410 165 I CB -0.645 37.338 38.000 -0.027 0.000 1.117 165 I HN 0.327 nan 8.210 nan 0.000 0.429 166 T N -2.541 111.981 114.554 -0.054 0.000 3.100 166 T HA 0.071 4.427 4.350 0.011 0.000 0.253 166 T C 0.754 175.409 174.700 -0.074 0.000 1.118 166 T CA 0.365 62.433 62.100 -0.054 0.000 1.058 166 T CB -0.538 68.306 68.868 -0.040 0.000 0.953 166 T HN 0.427 nan 8.240 nan 0.000 0.515 167 T N -0.116 114.380 114.554 -0.096 0.000 2.864 167 T HA 0.424 4.781 4.350 0.011 0.000 0.289 167 T C 0.434 175.063 174.700 -0.118 0.000 1.082 167 T CA -0.517 61.514 62.100 -0.116 0.000 1.009 167 T CB 1.435 70.212 68.868 -0.153 0.000 1.234 167 T HN 0.042 nan 8.240 nan 0.000 0.526 168 N N 0.515 119.142 118.700 -0.121 0.000 2.515 168 N HA 0.044 4.791 4.740 0.011 0.000 0.191 168 N C 1.462 176.896 175.510 -0.127 0.000 1.182 168 N CA 0.321 53.305 53.050 -0.111 0.000 0.879 168 N CB -0.831 37.595 38.487 -0.101 0.000 0.984 168 N HN 0.666 nan 8.380 nan 0.000 0.453 169 L N -0.467 120.649 121.223 -0.177 0.000 2.127 169 L HA -0.018 4.329 4.340 0.011 0.000 0.211 169 L C 2.259 179.045 176.870 -0.139 0.000 1.089 169 L CA 1.355 56.068 54.840 -0.213 0.000 0.757 169 L CB -0.656 41.148 42.059 -0.426 0.000 0.899 169 L HN 0.415 nan 8.230 nan 0.000 0.434 170 G N -1.125 107.605 108.800 -0.117 0.000 2.776 170 G HA2 -0.150 3.817 3.960 0.011 0.000 0.209 170 G HA3 -0.150 3.817 3.960 0.011 0.000 0.209 170 G C 1.464 176.333 174.900 -0.052 0.000 1.145 170 G CA 0.938 45.995 45.100 -0.072 0.000 0.791 170 G HN 0.458 nan 8.290 nan 0.000 0.530 171 T N -1.606 112.914 114.554 -0.058 0.000 3.069 171 T HA 0.381 4.737 4.350 0.011 0.000 0.252 171 T C 0.895 175.573 174.700 -0.037 0.000 1.053 171 T CA -0.442 61.632 62.100 -0.043 0.000 0.964 171 T CB -0.013 68.827 68.868 -0.047 0.000 1.005 171 T HN 0.037 nan 8.240 nan 0.000 0.532 172 L N 1.850 123.049 121.223 -0.039 0.000 2.426 172 L HA 0.464 4.810 4.340 0.011 0.000 0.271 172 L C 0.338 177.205 176.870 -0.006 0.000 1.169 172 L CA -0.112 54.713 54.840 -0.025 0.000 0.836 172 L CB 0.634 42.679 42.059 -0.024 0.000 1.112 172 L HN 0.326 nan 8.230 nan 0.000 0.465 173 E N 1.733 121.932 120.200 -0.001 0.000 2.392 173 E HA 0.265 4.622 4.350 0.011 0.000 0.269 173 E C -1.076 175.532 176.600 0.014 0.000 0.924 173 E CA -1.180 55.224 56.400 0.006 0.000 0.784 173 E CB 2.158 31.858 29.700 -0.002 0.000 1.292 173 E HN 0.323 nan 8.360 nan 0.000 0.447 174 K N 0.325 120.734 120.400 0.016 0.000 2.473 174 K HA -0.045 4.282 4.320 0.011 0.000 0.277 174 K C 0.667 177.271 176.600 0.007 0.000 1.052 174 K CA 1.537 57.833 56.287 0.014 0.000 1.114 174 K CB -0.253 32.249 32.500 0.004 0.000 0.869 174 K HN 0.784 nan 8.250 nan 0.000 0.481 175 G N 2.286 111.092 108.800 0.009 0.000 2.213 175 G HA2 -0.245 3.721 3.960 0.011 0.000 0.236 175 G HA3 -0.245 3.721 3.960 0.011 0.000 0.236 175 G C -0.079 174.821 174.900 -0.000 0.000 0.991 175 G CA 0.123 45.226 45.100 0.004 0.000 0.629 175 G HN 0.625 nan 8.290 nan 0.000 0.517 176 S N 1.958 117.657 115.700 -0.001 0.000 2.537 176 S HA 0.403 4.880 4.470 0.011 0.000 0.286 176 S C 0.035 174.627 174.600 -0.014 0.000 1.299 176 S CA -0.057 58.136 58.200 -0.012 0.000 1.067 176 S CB 0.894 64.084 63.200 -0.016 0.000 0.864 176 S HN 0.371 nan 8.310 nan 0.000 0.494 177 D N 1.738 122.123 120.400 -0.025 0.000 2.304 177 D HA 0.485 5.132 4.640 0.011 0.000 0.247 177 D C 0.122 176.391 176.300 -0.053 0.000 1.089 177 D CA -0.239 53.742 54.000 -0.031 0.000 0.910 177 D CB 1.267 42.047 40.800 -0.033 0.000 1.199 177 D HN 0.330 nan 8.370 nan 0.000 0.426 178 V N -0.776 119.108 119.914 -0.050 0.000 3.078 178 V HA 0.578 4.704 4.120 0.011 0.000 0.311 178 V C -0.607 175.445 176.094 -0.070 0.000 1.138 178 V CA -1.142 61.117 62.300 -0.068 0.000 1.007 178 V CB 2.221 34.020 31.823 -0.040 0.000 1.045 178 V HN 0.249 nan 8.190 nan 0.000 0.432 179 N N 1.388 120.032 118.700 -0.093 0.000 2.419 179 N HA 0.565 5.312 4.740 0.011 0.000 0.264 179 N C -0.649 174.837 175.510 -0.039 0.000 1.031 179 N CA -0.146 52.858 53.050 -0.076 0.000 0.951 179 N CB 1.633 40.054 38.487 -0.110 0.000 1.101 179 N HN 0.685 nan 8.380 nan 0.000 0.488 180 V N 1.743 121.647 119.914 -0.017 0.000 2.394 180 V HA 0.270 4.397 4.120 0.011 0.000 0.282 180 V C 0.404 176.501 176.094 0.006 0.000 1.031 180 V CA -0.750 61.550 62.300 0.000 0.000 0.881 180 V CB 1.454 33.282 31.823 0.009 0.000 0.982 180 V HN 0.569 nan 8.190 nan 0.000 0.451 181 E N 3.356 123.564 120.200 0.013 0.000 2.145 181 E HA 0.486 4.843 4.350 0.011 0.000 0.270 181 E C -0.239 176.379 176.600 0.030 0.000 0.906 181 E CA -0.517 55.895 56.400 0.019 0.000 0.761 181 E CB 1.356 31.067 29.700 0.018 0.000 1.116 181 E HN 0.841 nan 8.360 nan 0.000 0.408 182 T N 1.790 116.360 114.554 0.027 0.000 2.922 182 T HA 0.535 4.892 4.350 0.011 0.000 0.285 182 T C 0.175 174.894 174.700 0.031 0.000 1.005 182 T CA -0.819 61.299 62.100 0.030 0.000 1.061 182 T CB 0.712 69.594 68.868 0.023 0.000 1.007 182 T HN 0.409 nan 8.240 nan 0.000 0.502 183 L N 2.901 124.145 121.223 0.034 0.000 2.470 183 L HA 0.486 4.833 4.340 0.011 0.000 0.256 183 L C -0.298 176.587 176.870 0.025 0.000 1.357 183 L CA -0.729 54.130 54.840 0.031 0.000 0.902 183 L CB -0.140 41.943 42.059 0.040 0.000 1.121 183 L HN 1.022 nan 8.230 nan 0.000 0.507 184 N N 0.000 118.711 118.700 0.019 0.000 1.763 184 N HA 0.000 4.747 4.740 0.011 0.000 0.220 184 N CA 0.000 53.061 53.050 0.018 0.000 0.885 184 N CB 0.000 38.497 38.487 0.016 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667