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 2amf_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMKIGIIGVG KMASAIIKGL KQTPHELIIS GSSLERSKEI AEQLALPYAM DATA SEQUENCE SHQDLIDQVD LVILGIKPQL FETVLKPLHF KQPIISMAAG ISLQRLATFV DATA SEQUENCE GQDLPLLRIM PNMNAQILQS STALTGNALV SQELQARVRD LTDSFGSTFD DATA SEQUENCE ISEKDFDTFT ALAGSSPAYI YLFIEALAKA GVKNGIPKAK ALEIVTQTVL DATA SEQUENCE ASASNLKTSS QSPHDFIDAI CSPGGTTIAG LMELERLGLT ATVSSAIDKT DATA SEQUENCE IDKAKSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.721 177.584 0.229 0.000 1.274 0 A CA 0.000 52.133 52.037 0.159 0.000 0.836 0 A CB 0.000 19.020 19.000 0.034 0.000 0.831 1 M N -0.113 119.677 119.600 0.317 0.000 2.103 1 M HA 0.520 5.000 4.480 0.000 0.000 0.291 1 M C 0.205 176.572 176.300 0.111 0.000 1.216 1 M CA -0.039 55.333 55.300 0.120 0.000 1.132 1 M CB 0.402 32.998 32.600 -0.008 0.000 1.396 1 M HN 0.408 nan 8.290 nan 0.000 0.479 2 K N 1.220 121.650 120.400 0.051 0.000 2.235 2 K HA 0.639 4.959 4.320 0.000 0.000 0.266 2 K C -1.753 174.861 176.600 0.022 0.000 0.980 2 K CA -0.424 55.892 56.287 0.049 0.000 0.849 2 K CB 0.976 33.501 32.500 0.041 0.000 1.098 2 K HN 0.712 nan 8.250 nan 0.000 0.445 3 I N 2.719 123.308 120.570 0.031 0.000 2.433 3 I HA 0.378 4.548 4.170 0.000 0.000 0.292 3 I C 0.243 176.384 176.117 0.039 0.000 1.001 3 I CA -0.928 60.383 61.300 0.019 0.000 1.119 3 I CB 2.165 40.168 38.000 0.004 0.000 1.289 3 I HN 0.675 nan 8.210 nan 0.000 0.438 4 G N 6.285 115.109 108.800 0.041 0.000 2.416 4 G HA2 0.742 4.702 3.960 0.000 0.000 0.324 4 G HA3 0.742 4.702 3.960 0.000 0.000 0.324 4 G C -1.034 173.892 174.900 0.044 0.000 1.194 4 G CA -0.387 44.742 45.100 0.049 0.000 0.922 4 G HN 0.392 nan 8.290 nan 0.000 0.467 5 I N 2.244 122.839 120.570 0.041 0.000 2.355 5 I HA 0.332 4.502 4.170 0.000 0.000 0.288 5 I C -0.082 176.042 176.117 0.011 0.000 0.999 5 I CA -0.376 60.938 61.300 0.023 0.000 1.163 5 I CB 1.781 39.795 38.000 0.022 0.000 1.316 5 I HN 0.284 nan 8.210 nan 0.000 0.454 6 I N 6.065 126.613 120.570 -0.037 0.000 2.304 6 I HA 0.604 4.774 4.170 0.000 0.000 0.291 6 I C 0.618 176.668 176.117 -0.112 0.000 1.018 6 I CA -0.352 60.868 61.300 -0.134 0.000 1.260 6 I CB 0.903 38.724 38.000 -0.299 0.000 1.390 6 I HN 0.800 nan 8.210 nan 0.000 0.475 7 G N 4.614 113.384 108.800 -0.050 0.000 3.295 7 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 7 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 7 G C -0.905 173.998 174.900 0.005 0.000 0.958 7 G CA -0.997 44.099 45.100 -0.007 0.000 0.787 7 G HN 0.511 nan 8.290 nan 0.000 0.523 8 V N 3.764 123.687 119.914 0.014 0.000 2.465 8 V HA 0.711 4.831 4.120 0.000 0.000 0.263 8 V C 1.121 177.216 176.094 0.001 0.000 0.981 8 V CA 0.201 62.504 62.300 0.005 0.000 0.838 8 V CB 0.625 32.452 31.823 0.006 0.000 1.068 8 V HN 1.439 nan 8.190 nan 0.000 0.458 9 G N 2.009 110.810 108.800 0.002 0.000 2.641 9 G HA2 0.381 4.341 3.960 0.000 0.000 0.239 9 G HA3 0.381 4.341 3.960 0.000 0.000 0.239 9 G C 0.618 175.512 174.900 -0.009 0.000 1.402 9 G CA -0.402 44.698 45.100 0.000 0.000 1.046 9 G HN 0.482 nan 8.290 nan 0.000 0.565 10 K N -1.366 119.028 120.400 -0.009 0.000 2.057 10 K HA -0.032 4.288 4.320 0.000 0.000 0.206 10 K C 2.459 179.043 176.600 -0.027 0.000 1.050 10 K CA 1.322 57.600 56.287 -0.016 0.000 0.935 10 K CB -0.227 32.266 32.500 -0.012 0.000 0.715 10 K HN 0.287 nan 8.250 nan 0.000 0.439 11 M N 0.950 120.535 119.600 -0.025 0.000 2.067 11 M HA -0.091 4.389 4.480 0.000 0.000 0.260 11 M C 2.039 178.292 176.300 -0.079 0.000 1.069 11 M CA 1.715 56.989 55.300 -0.045 0.000 1.117 11 M CB -0.528 32.059 32.600 -0.022 0.000 1.334 11 M HN 0.162 nan 8.290 nan 0.000 0.407 12 A N -1.267 121.521 122.820 -0.053 0.000 1.908 12 A HA -0.163 4.157 4.320 0.000 0.000 0.218 12 A C 2.252 179.795 177.584 -0.070 0.000 1.181 12 A CA 2.321 54.321 52.037 -0.062 0.000 0.627 12 A CB -1.166 17.819 19.000 -0.025 0.000 0.818 12 A HN 0.583 nan 8.150 nan 0.000 0.445 13 S N 0.058 115.729 115.700 -0.049 0.000 2.368 13 S HA -0.077 4.393 4.470 0.000 0.000 0.225 13 S C 2.265 176.830 174.600 -0.058 0.000 1.030 13 S CA 1.224 59.399 58.200 -0.040 0.000 0.999 13 S CB -0.520 62.664 63.200 -0.026 0.000 0.844 13 S HN 0.831 nan 8.310 nan 0.000 0.459 14 A N 0.777 123.551 122.820 -0.077 0.000 2.019 14 A HA 0.024 4.344 4.320 0.000 0.000 0.219 14 A C 2.041 179.530 177.584 -0.160 0.000 1.164 14 A CA 0.989 52.974 52.037 -0.088 0.000 0.644 14 A CB -0.537 18.416 19.000 -0.078 0.000 0.805 14 A HN 0.497 nan 8.150 nan 0.000 0.449 15 I N -0.922 119.490 120.570 -0.262 0.000 2.480 15 I HA -0.111 4.059 4.170 0.000 0.000 0.251 15 I C 2.097 178.107 176.117 -0.179 0.000 1.124 15 I CA 0.600 61.609 61.300 -0.485 0.000 1.444 15 I CB -0.053 37.567 38.000 -0.634 0.000 1.098 15 I HN 0.276 nan 8.210 nan 0.000 0.428 16 I N 0.747 121.268 120.570 -0.082 0.000 2.208 16 I HA -0.359 3.811 4.170 0.000 0.000 0.245 16 I C 2.573 178.710 176.117 0.034 0.000 1.097 16 I CA 1.355 62.655 61.300 0.000 0.000 1.363 16 I CB -0.387 37.614 38.000 0.002 0.000 1.051 16 I HN 0.173 nan 8.210 nan 0.000 0.413 17 K N 1.047 121.459 120.400 0.021 0.000 2.059 17 K HA -0.231 4.090 4.320 0.000 0.000 0.212 17 K C 2.070 178.718 176.600 0.081 0.000 1.050 17 K CA 1.966 58.279 56.287 0.043 0.000 0.927 17 K CB -0.462 32.058 32.500 0.034 0.000 0.714 17 K HN 0.442 nan 8.250 nan 0.000 0.447 18 G N 1.106 109.982 108.800 0.127 0.000 2.402 18 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 18 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 18 G C 1.552 176.572 174.900 0.200 0.000 1.162 18 G CA 0.510 45.734 45.100 0.208 0.000 0.777 18 G HN 0.238 nan 8.290 nan 0.000 0.539 19 L N -0.100 121.244 121.223 0.201 0.000 2.201 19 L HA -0.001 4.339 4.340 0.000 0.000 0.212 19 L C 2.785 179.733 176.870 0.129 0.000 1.105 19 L CA 0.860 55.809 54.840 0.182 0.000 0.775 19 L CB -0.239 41.919 42.059 0.165 0.000 0.913 19 L HN 0.160 nan 8.230 nan 0.000 0.440 20 K N 0.065 120.522 120.400 0.096 0.000 2.209 20 K HA -0.165 4.155 4.320 0.000 0.000 0.204 20 K C 1.680 178.313 176.600 0.054 0.000 1.048 20 K CA 1.046 57.374 56.287 0.068 0.000 0.940 20 K CB -0.005 32.527 32.500 0.054 0.000 0.729 20 K HN 0.441 nan 8.250 nan 0.000 0.451 21 Q N 0.482 120.319 119.800 0.061 0.000 2.320 21 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 21 Q C 0.216 176.230 176.000 0.023 0.000 0.910 21 Q CA 0.229 56.055 55.803 0.039 0.000 0.946 21 Q CB 0.579 29.344 28.738 0.044 0.000 1.062 21 Q HN 0.268 nan 8.270 nan 0.000 0.503 22 T N -2.585 111.988 114.554 0.033 0.000 2.927 22 T HA 0.270 4.620 4.350 0.000 0.000 0.281 22 T C -1.782 172.844 174.700 -0.124 0.000 0.998 22 T CA -1.872 60.210 62.100 -0.030 0.000 1.019 22 T CB 1.261 70.181 68.868 0.088 0.000 1.061 22 T HN -0.150 nan 8.240 nan 0.000 0.518 23 P HA 0.005 nan 4.420 nan 0.000 0.234 23 P C 0.116 177.275 177.300 -0.235 0.000 1.167 23 P CA 0.482 63.421 63.100 -0.268 0.000 0.763 23 P CB -0.124 31.392 31.700 -0.307 0.000 0.835 24 H N 0.631 119.718 119.070 0.028 0.000 2.615 24 H HA 0.256 4.812 4.556 0.000 0.000 0.363 24 H C 0.293 175.640 175.328 0.031 0.000 1.148 24 H CA 0.012 56.078 56.048 0.030 0.000 1.401 24 H CB 1.082 30.865 29.762 0.036 0.000 1.461 24 H HN 0.134 nan 8.280 nan 0.000 0.588 25 E N 1.729 122.026 120.200 0.162 0.000 2.266 25 E HA 0.365 4.715 4.350 0.000 0.000 0.277 25 E C -0.777 175.880 176.600 0.095 0.000 1.018 25 E CA -0.558 55.901 56.400 0.098 0.000 0.840 25 E CB 0.791 30.532 29.700 0.069 0.000 1.082 25 E HN 0.350 nan 8.360 nan 0.000 0.395 26 L N 4.792 126.061 121.223 0.077 0.000 2.354 26 L HA 0.680 5.020 4.340 0.000 0.000 0.269 26 L C -0.351 176.556 176.870 0.061 0.000 1.005 26 L CA -0.933 53.950 54.840 0.071 0.000 0.819 26 L CB 1.843 43.947 42.059 0.075 0.000 1.311 26 L HN 0.562 nan 8.230 nan 0.000 0.423 27 I N 2.366 122.973 120.570 0.061 0.000 2.827 27 I HA 0.526 4.696 4.170 0.000 0.000 0.298 27 I C -1.504 174.659 176.117 0.078 0.000 1.235 27 I CA -0.647 60.693 61.300 0.068 0.000 1.021 27 I CB 2.601 40.632 38.000 0.051 0.000 1.259 27 I HN 0.616 nan 8.210 nan 0.000 0.427 28 I N 3.236 123.869 120.570 0.105 0.000 2.846 28 I HA 0.776 4.946 4.170 0.000 0.000 0.307 28 I C -0.895 175.310 176.117 0.146 0.000 1.053 28 I CA -0.416 60.946 61.300 0.104 0.000 1.050 28 I CB 2.158 40.208 38.000 0.084 0.000 1.239 28 I HN 0.397 nan 8.210 nan 0.000 0.439 29 S N 2.223 118.006 115.700 0.138 0.000 2.720 29 S HA 0.799 5.269 4.470 0.000 0.000 0.278 29 S C -0.257 174.469 174.600 0.209 0.000 1.172 29 S CA -0.230 58.094 58.200 0.206 0.000 1.019 29 S CB 0.624 64.011 63.200 0.312 0.000 1.049 29 S HN 1.241 nan 8.310 nan 0.000 0.483 30 G N 1.491 110.382 108.800 0.152 0.000 2.583 30 G HA2 0.401 4.361 3.960 0.000 0.000 0.280 30 G HA3 0.401 4.361 3.960 0.000 0.000 0.280 30 G C 1.125 176.111 174.900 0.144 0.000 1.376 30 G CA 0.067 45.236 45.100 0.114 0.000 1.043 30 G HN 0.961 nan 8.290 nan 0.000 0.538 31 S N -1.723 114.023 115.700 0.076 0.000 2.481 31 S HA 0.147 4.617 4.470 0.000 0.000 0.231 31 S C 1.046 175.642 174.600 -0.007 0.000 0.996 31 S CA 0.948 59.182 58.200 0.057 0.000 0.942 31 S CB -0.423 62.801 63.200 0.040 0.000 0.768 31 S HN 1.334 nan 8.310 nan 0.000 0.520 32 S N -0.907 114.778 115.700 -0.024 0.000 2.638 32 S HA 0.572 5.042 4.470 0.000 0.000 0.274 32 S C 0.320 174.892 174.600 -0.046 0.000 1.157 32 S CA -0.912 57.261 58.200 -0.045 0.000 0.826 32 S CB 0.592 63.771 63.200 -0.035 0.000 1.139 32 S HN 0.111 nan 8.310 nan 0.000 0.474 33 L N 0.441 121.643 121.223 -0.034 0.000 2.093 33 L HA -0.030 4.311 4.340 0.000 0.000 0.208 33 L C 2.701 179.524 176.870 -0.079 0.000 1.085 33 L CA 1.764 56.599 54.840 -0.008 0.000 0.755 33 L CB -0.437 41.647 42.059 0.041 0.000 0.904 33 L HN 0.885 nan 8.230 nan 0.000 0.435 34 E N -0.162 119.997 120.200 -0.068 0.000 2.072 34 E HA -0.172 4.178 4.350 0.000 0.000 0.191 34 E C 2.326 178.852 176.600 -0.124 0.000 0.985 34 E CA 0.988 57.336 56.400 -0.088 0.000 0.801 34 E CB 0.143 29.813 29.700 -0.051 0.000 0.750 34 E HN 0.130 nan 8.360 nan 0.000 0.452 35 R N 0.037 120.480 120.500 -0.096 0.000 2.081 35 R HA -0.020 4.320 4.340 0.000 0.000 0.235 35 R C 2.539 178.755 176.300 -0.139 0.000 1.131 35 R CA 1.181 57.227 56.100 -0.090 0.000 0.960 35 R CB -0.965 29.306 30.300 -0.048 0.000 0.856 35 R HN 0.130 nan 8.270 nan 0.000 0.436 36 S N 1.083 116.681 115.700 -0.170 0.000 2.365 36 S HA -0.196 4.274 4.470 0.000 0.000 0.225 36 S C 1.862 176.110 174.600 -0.587 0.000 1.039 36 S CA 1.649 59.689 58.200 -0.266 0.000 1.033 36 S CB -0.138 62.956 63.200 -0.178 0.000 0.887 36 S HN 0.348 nan 8.310 nan 0.000 0.447 37 K N 0.902 120.821 120.400 -0.802 0.000 2.026 37 K HA -0.146 4.174 4.320 0.000 0.000 0.208 37 K C 2.024 178.423 176.600 -0.335 0.000 1.048 37 K CA 1.495 57.299 56.287 -0.806 0.000 0.929 37 K CB -0.182 32.018 32.500 -0.501 0.000 0.713 37 K HN 0.399 nan 8.250 nan 0.000 0.439 38 E N 0.427 120.495 120.200 -0.220 0.000 2.049 38 E HA -0.228 4.123 4.350 0.000 0.000 0.198 38 E C 2.084 178.626 176.600 -0.097 0.000 1.007 38 E CA 1.929 58.257 56.400 -0.120 0.000 0.809 38 E CB -0.203 29.442 29.700 -0.090 0.000 0.749 38 E HN 0.385 nan 8.360 nan 0.000 0.450 39 I N 0.856 121.363 120.570 -0.104 0.000 2.286 39 I HA -0.182 3.988 4.170 0.000 0.000 0.245 39 I C 2.579 178.669 176.117 -0.046 0.000 1.104 39 I CA 0.771 62.034 61.300 -0.062 0.000 1.397 39 I CB -0.343 37.629 38.000 -0.047 0.000 1.072 39 I HN 0.045 nan 8.210 nan 0.000 0.417 40 A N 0.715 123.492 122.820 -0.071 0.000 1.917 40 A HA -0.262 4.058 4.320 0.000 0.000 0.219 40 A C 2.230 179.824 177.584 0.017 0.000 1.182 40 A CA 1.937 53.975 52.037 0.003 0.000 0.633 40 A CB -0.652 18.382 19.000 0.056 0.000 0.819 40 A HN 0.461 nan 8.150 nan 0.000 0.448 41 E N -0.272 119.917 120.200 -0.018 0.000 2.023 41 E HA -0.271 4.079 4.350 0.000 0.000 0.196 41 E C 2.363 178.965 176.600 0.003 0.000 1.003 41 E CA 1.635 58.035 56.400 0.000 0.000 0.809 41 E CB -0.265 29.424 29.700 -0.018 0.000 0.755 41 E HN 0.930 nan 8.360 nan 0.000 0.449 42 Q N 0.252 120.047 119.800 -0.008 0.000 2.297 42 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 42 Q C 1.930 177.932 176.000 0.004 0.000 0.962 42 Q CA 0.933 56.733 55.803 -0.004 0.000 0.879 42 Q CB -0.074 28.658 28.738 -0.010 0.000 0.947 42 Q HN 0.319 nan 8.270 nan 0.000 0.462 43 L N 0.135 121.364 121.223 0.009 0.000 2.529 43 L HA 0.305 4.645 4.340 0.000 0.000 0.223 43 L C 0.826 177.712 176.870 0.027 0.000 1.113 43 L CA 0.148 54.998 54.840 0.017 0.000 0.861 43 L CB -0.017 42.053 42.059 0.019 0.000 1.012 43 L HN 0.283 nan 8.230 nan 0.000 0.461 44 A N 0.957 123.795 122.820 0.031 0.000 2.739 44 A HA -0.188 4.132 4.320 0.000 0.000 0.296 44 A C -0.166 177.446 177.584 0.047 0.000 1.488 44 A CA 0.721 52.781 52.037 0.038 0.000 0.746 44 A CB -2.155 16.862 19.000 0.029 0.000 1.047 44 A HN 0.340 nan 8.150 nan 0.000 0.477 45 L N -0.095 121.165 121.223 0.062 0.000 2.371 45 L HA 0.651 4.991 4.340 0.000 0.000 0.262 45 L C -2.006 174.928 176.870 0.108 0.000 1.006 45 L CA -2.538 52.346 54.840 0.073 0.000 0.818 45 L CB 2.147 44.248 42.059 0.069 0.000 1.354 45 L HN 0.225 nan 8.230 nan 0.000 0.415 46 P HA 0.132 nan 4.420 nan 0.000 0.272 46 P C -1.653 175.745 177.300 0.163 0.000 1.223 46 P CA 0.055 63.209 63.100 0.091 0.000 0.784 46 P CB 0.419 32.132 31.700 0.021 0.000 0.923 47 Y N -0.788 119.521 120.300 0.016 0.000 2.602 47 Y HA 0.811 5.361 4.550 0.000 0.000 0.342 47 Y C -0.760 175.149 175.900 0.015 0.000 1.029 47 Y CA -1.634 56.477 58.100 0.018 0.000 1.080 47 Y CB 0.835 39.305 38.460 0.016 0.000 1.284 47 Y HN 0.539 nan 8.280 nan 0.000 0.485 48 A N 2.553 125.432 122.820 0.097 0.000 2.281 48 A HA 0.514 4.834 4.320 0.000 0.000 0.329 48 A C 0.531 178.142 177.584 0.045 0.000 1.122 48 A CA -1.056 50.982 52.037 0.002 0.000 0.850 48 A CB 0.840 19.869 19.000 0.048 0.000 1.207 48 A HN 0.942 nan 8.150 nan 0.000 0.495 49 M N 0.514 120.104 119.600 -0.017 0.000 2.447 49 M HA 0.064 4.544 4.480 0.000 0.000 0.264 49 M C 0.514 176.811 176.300 -0.004 0.000 1.095 49 M CA 1.096 56.396 55.300 0.000 0.000 1.125 49 M CB -1.312 31.267 32.600 -0.034 0.000 1.389 49 M HN 0.932 nan 8.290 nan 0.000 0.459 50 S N -2.541 113.150 115.700 -0.016 0.000 2.615 50 S HA 0.387 4.857 4.470 0.000 0.000 0.268 50 S C 0.348 174.940 174.600 -0.013 0.000 1.146 50 S CA -0.862 57.289 58.200 -0.082 0.000 0.818 50 S CB 1.059 64.208 63.200 -0.085 0.000 1.111 50 S HN 0.181 nan 8.310 nan 0.000 0.465 51 H N 0.655 119.701 119.070 -0.040 0.000 2.319 51 H HA -0.050 4.506 4.556 0.000 0.000 0.299 51 H C 2.122 177.377 175.328 -0.121 0.000 1.092 51 H CA 2.429 58.436 56.048 -0.069 0.000 1.302 51 H CB -0.495 29.215 29.762 -0.085 0.000 1.373 51 H HN 0.698 nan 8.280 nan 0.000 0.497 52 Q N 0.866 120.656 119.800 -0.017 0.000 2.084 52 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 52 Q C 1.621 177.592 176.000 -0.049 0.000 0.978 52 Q CA 1.549 57.304 55.803 -0.080 0.000 0.844 52 Q CB -0.154 28.546 28.738 -0.063 0.000 0.898 52 Q HN 0.332 nan 8.270 nan 0.000 0.426 53 D N -0.450 119.934 120.400 -0.025 0.000 2.149 53 D HA -0.153 4.487 4.640 0.000 0.000 0.198 53 D C 1.663 177.957 176.300 -0.009 0.000 0.990 53 D CA 0.724 54.713 54.000 -0.019 0.000 0.839 53 D CB -0.243 40.545 40.800 -0.021 0.000 0.948 53 D HN 0.251 nan 8.370 nan 0.000 0.460 54 L N 1.137 122.366 121.223 0.010 0.000 1.994 54 L HA -0.111 4.229 4.340 0.000 0.000 0.208 54 L C 2.100 178.973 176.870 0.005 0.000 1.071 54 L CA 1.439 56.294 54.840 0.024 0.000 0.745 54 L CB -1.192 40.905 42.059 0.064 0.000 0.892 54 L HN 0.020 nan 8.230 nan 0.000 0.431 55 I N 0.480 121.029 120.570 -0.036 0.000 2.208 55 I HA -0.306 3.864 4.170 0.000 0.000 0.245 55 I C 2.026 178.128 176.117 -0.026 0.000 1.097 55 I CA 1.463 62.726 61.300 -0.062 0.000 1.363 55 I CB -0.553 37.305 38.000 -0.237 0.000 1.051 55 I HN 0.253 nan 8.210 nan 0.000 0.413 56 D N 0.521 120.903 120.400 -0.029 0.000 2.263 56 D HA -0.198 4.442 4.640 0.000 0.000 0.208 56 D C 1.933 178.231 176.300 -0.003 0.000 0.971 56 D CA 1.079 55.071 54.000 -0.015 0.000 0.867 56 D CB -0.153 40.636 40.800 -0.018 0.000 0.929 56 D HN 0.638 nan 8.370 nan 0.000 0.492 57 Q N -0.565 119.236 119.800 0.002 0.000 2.217 57 Q HA 0.240 4.580 4.340 0.000 0.000 0.217 57 Q C -0.073 175.936 176.000 0.016 0.000 0.844 57 Q CA -0.053 55.754 55.803 0.007 0.000 0.957 57 Q CB 1.010 29.749 28.738 0.002 0.000 1.127 57 Q HN -0.064 nan 8.270 nan 0.000 0.503 58 V N 1.524 121.451 119.914 0.023 0.000 2.769 58 V HA 0.149 4.269 4.120 0.000 0.000 0.312 58 V C -0.154 175.959 176.094 0.033 0.000 1.061 58 V CA -0.544 61.774 62.300 0.030 0.000 0.931 58 V CB 2.098 33.944 31.823 0.038 0.000 1.010 58 V HN 0.193 nan 8.190 nan 0.000 0.433 59 D N 2.229 122.643 120.400 0.024 0.000 2.305 59 D HA 0.154 4.794 4.640 0.000 0.000 0.206 59 D C -0.093 176.216 176.300 0.015 0.000 0.974 59 D CA 0.734 54.745 54.000 0.018 0.000 0.871 59 D CB 1.041 41.845 40.800 0.006 0.000 0.947 59 D HN 0.179 nan 8.370 nan 0.000 0.516 60 L N 0.549 121.781 121.223 0.015 0.000 2.513 60 L HA 0.326 4.666 4.340 0.000 0.000 0.261 60 L C -1.572 175.317 176.870 0.032 0.000 0.945 60 L CA -0.797 54.049 54.840 0.010 0.000 0.848 60 L CB 2.347 44.388 42.059 -0.031 0.000 1.334 60 L HN -0.359 nan 8.230 nan 0.000 0.407 61 V N 5.701 125.642 119.914 0.045 0.000 2.459 61 V HA 0.556 4.676 4.120 0.000 0.000 0.295 61 V C -0.054 176.047 176.094 0.012 0.000 1.029 61 V CA -0.427 61.907 62.300 0.058 0.000 0.874 61 V CB 1.750 33.664 31.823 0.151 0.000 0.985 61 V HN 0.603 nan 8.190 nan 0.000 0.438 62 I N 5.407 125.986 120.570 0.015 0.000 2.362 62 I HA 0.403 4.573 4.170 0.000 0.000 0.289 62 I C -0.532 175.576 176.117 -0.016 0.000 0.994 62 I CA -0.449 60.855 61.300 0.008 0.000 1.158 62 I CB 1.546 39.563 38.000 0.027 0.000 1.315 62 I HN 0.339 nan 8.210 nan 0.000 0.451 63 L N 6.042 127.246 121.223 -0.032 0.000 2.261 63 L HA 0.400 4.740 4.340 0.000 0.000 0.289 63 L C 1.081 177.964 176.870 0.021 0.000 1.059 63 L CA -0.114 54.684 54.840 -0.069 0.000 0.816 63 L CB 1.027 42.971 42.059 -0.192 0.000 1.191 63 L HN 0.822 nan 8.230 nan 0.000 0.431 64 G N 4.308 113.110 108.800 0.004 0.000 3.575 64 G HA2 0.268 4.228 3.960 0.000 0.000 0.273 64 G HA3 0.268 4.228 3.960 0.000 0.000 0.273 64 G C 0.447 175.379 174.900 0.053 0.000 1.053 64 G CA -0.221 44.900 45.100 0.035 0.000 0.803 64 G HN 0.582 nan 8.290 nan 0.000 0.528 65 I N -1.411 119.197 120.570 0.064 0.000 2.764 65 I HA 0.508 4.678 4.170 0.000 0.000 0.294 65 I C 0.472 176.719 176.117 0.217 0.000 1.045 65 I CA -1.237 60.121 61.300 0.097 0.000 1.340 65 I CB 0.962 38.981 38.000 0.031 0.000 1.436 65 I HN -0.005 nan 8.210 nan 0.000 0.567 66 K N 3.940 124.434 120.400 0.158 0.000 2.295 66 K HA 0.316 4.636 4.320 0.000 0.000 0.270 66 K C -2.009 174.690 176.600 0.166 0.000 1.011 66 K CA -1.152 55.214 56.287 0.131 0.000 0.953 66 K CB 0.511 33.053 32.500 0.069 0.000 0.956 66 K HN 0.383 nan 8.250 nan 0.000 0.477 67 P HA -0.270 nan 4.420 nan 0.000 0.216 67 P C 0.830 178.092 177.300 -0.062 0.000 1.150 67 P CA 1.557 64.508 63.100 -0.248 0.000 0.843 67 P CB -0.018 31.542 31.700 -0.234 0.000 0.787 68 Q N -1.246 118.562 119.800 0.014 0.000 2.482 68 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 68 Q C 1.427 177.459 176.000 0.053 0.000 0.961 68 Q CA 0.722 56.543 55.803 0.030 0.000 0.945 68 Q CB -0.623 28.128 28.738 0.021 0.000 1.012 68 Q HN 0.265 nan 8.270 nan 0.000 0.515 69 L N -0.560 120.728 121.223 0.109 0.000 2.640 69 L HA 0.199 4.539 4.340 0.000 0.000 0.230 69 L C 1.345 178.257 176.870 0.070 0.000 1.123 69 L CA 0.263 55.151 54.840 0.081 0.000 0.900 69 L CB -0.337 41.771 42.059 0.082 0.000 1.146 69 L HN -0.059 nan 8.230 nan 0.000 0.484 70 F N 0.776 120.612 119.950 -0.189 0.000 2.046 70 F HA -0.257 4.270 4.527 0.000 0.000 0.297 70 F C 2.571 177.963 175.800 -0.680 0.000 1.123 70 F CA 1.950 59.745 58.000 -0.341 0.000 1.199 70 F CB -0.531 38.319 39.000 -0.249 0.000 0.972 70 F HN 0.212 nan 8.300 nan 0.000 0.474 71 E N -0.547 119.207 120.200 -0.742 0.000 2.049 71 E HA -0.236 4.114 4.350 0.000 0.000 0.198 71 E C 2.093 178.495 176.600 -0.330 0.000 1.007 71 E CA 2.312 58.225 56.400 -0.811 0.000 0.809 71 E CB -0.207 29.268 29.700 -0.373 0.000 0.749 71 E HN 0.319 nan 8.360 nan 0.000 0.450 72 T N 0.101 114.549 114.554 -0.177 0.000 2.674 72 T HA -0.129 4.221 4.350 0.000 0.000 0.265 72 T C 1.909 176.561 174.700 -0.080 0.000 1.039 72 T CA 1.461 63.507 62.100 -0.089 0.000 1.150 72 T CB -0.195 68.646 68.868 -0.044 0.000 0.864 72 T HN 0.029 nan 8.240 nan 0.000 0.427 73 V N 0.906 120.768 119.914 -0.088 0.000 2.453 73 V HA -0.026 4.094 4.120 0.000 0.000 0.247 73 V C 2.265 178.328 176.094 -0.051 0.000 1.048 73 V CA 1.143 63.416 62.300 -0.045 0.000 1.049 73 V CB -0.418 31.374 31.823 -0.051 0.000 0.672 73 V HN 0.294 nan 8.190 nan 0.000 0.457 74 L N -0.639 120.511 121.223 -0.122 0.000 2.249 74 L HA 0.072 4.412 4.340 0.000 0.000 0.207 74 L C 2.227 179.113 176.870 0.027 0.000 1.090 74 L CA 1.437 56.261 54.840 -0.026 0.000 0.802 74 L CB -0.856 41.124 42.059 -0.132 0.000 0.947 74 L HN 0.223 nan 8.230 nan 0.000 0.453 75 K N 0.060 120.438 120.400 -0.036 0.000 2.057 75 K HA -0.099 4.221 4.320 0.000 0.000 0.207 75 K C -0.520 176.055 176.600 -0.041 0.000 1.049 75 K CA 1.417 57.709 56.287 0.008 0.000 0.931 75 K CB -0.994 31.516 32.500 0.017 0.000 0.714 75 K HN 0.331 nan 8.250 nan 0.000 0.440 76 P HA -0.024 nan 4.420 nan 0.000 0.242 76 P C 0.002 177.100 177.300 -0.337 0.000 1.197 76 P CA 0.604 63.612 63.100 -0.153 0.000 0.765 76 P CB 0.117 31.763 31.700 -0.091 0.000 0.936 77 L N -0.132 120.912 121.223 -0.298 0.000 2.399 77 L HA 0.330 4.670 4.340 0.000 0.000 0.265 77 L C 0.175 176.716 176.870 -0.548 0.000 1.089 77 L CA -0.858 53.718 54.840 -0.440 0.000 0.802 77 L CB 0.533 42.352 42.059 -0.399 0.000 1.180 77 L HN -0.060 nan 8.230 nan 0.000 0.454 78 H N 1.097 120.021 119.070 -0.243 0.000 2.786 78 H HA 0.358 4.914 4.556 0.000 0.000 0.284 78 H C -1.000 174.210 175.328 -0.196 0.000 1.104 78 H CA -0.397 55.579 56.048 -0.120 0.000 1.339 78 H CB 0.593 30.316 29.762 -0.066 0.000 1.427 78 H HN 0.238 nan 8.280 nan 0.000 0.497 79 F N 2.781 122.783 119.950 0.086 0.000 2.382 79 F HA 0.216 4.743 4.527 0.000 0.000 0.331 79 F C 1.216 177.045 175.800 0.049 0.000 1.121 79 F CA -0.323 57.704 58.000 0.046 0.000 1.183 79 F CB 1.004 40.013 39.000 0.016 0.000 1.207 79 F HN 0.470 nan 8.300 nan 0.000 0.555 80 K N 1.713 122.243 120.400 0.216 0.000 2.932 80 K HA 0.216 4.536 4.320 0.000 0.000 0.194 80 K C -1.050 175.612 176.600 0.103 0.000 1.132 80 K CA -0.480 55.882 56.287 0.125 0.000 1.071 80 K CB 0.583 33.126 32.500 0.071 0.000 0.727 80 K HN 0.694 nan 8.250 nan 0.000 0.441 81 Q N -0.394 119.482 119.800 0.127 0.000 2.630 81 Q HA 0.461 4.801 4.340 0.000 0.000 0.295 81 Q C -3.379 172.658 176.000 0.061 0.000 0.944 81 Q CA -1.983 53.869 55.803 0.082 0.000 0.766 81 Q CB 0.783 29.570 28.738 0.080 0.000 1.471 81 Q HN -0.202 nan 8.270 nan 0.000 0.416 82 P HA 0.248 nan 4.420 nan 0.000 0.268 82 P C -0.594 176.693 177.300 -0.020 0.000 1.208 82 P CA 0.247 63.346 63.100 -0.003 0.000 0.777 82 P CB 0.382 32.078 31.700 -0.007 0.000 0.875 83 I N 2.366 122.897 120.570 -0.065 0.000 2.509 83 I HA 0.405 4.575 4.170 0.000 0.000 0.293 83 I C -0.088 175.991 176.117 -0.063 0.000 1.020 83 I CA -0.754 60.481 61.300 -0.108 0.000 1.088 83 I CB 1.688 39.527 38.000 -0.268 0.000 1.267 83 I HN 0.101 nan 8.210 nan 0.000 0.430 84 I N 4.322 124.871 120.570 -0.035 0.000 2.355 84 I HA 0.247 4.417 4.170 0.000 0.000 0.288 84 I C 0.162 176.298 176.117 0.033 0.000 0.999 84 I CA -0.229 61.077 61.300 0.010 0.000 1.163 84 I CB 1.767 39.792 38.000 0.041 0.000 1.316 84 I HN 0.487 nan 8.210 nan 0.000 0.454 85 S N 6.863 122.608 115.700 0.076 0.000 2.480 85 S HA 0.428 4.898 4.470 0.000 0.000 0.286 85 S C 0.709 175.411 174.600 0.170 0.000 1.180 85 S CA -0.812 57.493 58.200 0.174 0.000 1.075 85 S CB 0.819 64.175 63.200 0.260 0.000 0.996 85 S HN 0.717 nan 8.310 nan 0.000 0.487 86 M N 4.141 123.850 119.600 0.182 0.000 2.383 86 M HA 0.503 4.983 4.480 0.000 0.000 0.247 86 M C 0.349 176.736 176.300 0.146 0.000 1.117 86 M CA -0.476 54.921 55.300 0.160 0.000 0.995 86 M CB 0.022 32.693 32.600 0.118 0.000 1.480 86 M HN 0.501 nan 8.290 nan 0.000 0.485 87 A N 2.094 124.995 122.820 0.135 0.000 2.409 87 A HA 0.712 5.032 4.320 0.000 0.000 0.262 87 A C 0.522 178.102 177.584 -0.006 0.000 1.113 87 A CA -0.227 51.815 52.037 0.009 0.000 0.790 87 A CB 0.098 18.940 19.000 -0.263 0.000 1.046 87 A HN 0.645 nan 8.150 nan 0.000 0.496 88 A N 1.657 124.480 122.820 0.004 0.000 2.445 88 A HA 0.514 4.834 4.320 0.000 0.000 0.242 88 A C 1.621 179.188 177.584 -0.029 0.000 1.075 88 A CA 0.648 52.702 52.037 0.027 0.000 0.777 88 A CB -0.418 18.600 19.000 0.030 0.000 1.013 88 A HN 2.716 nan 8.150 nan 0.000 0.493 89 G N 0.553 109.357 108.800 0.007 0.000 2.267 89 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 89 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 89 G C 0.172 175.038 174.900 -0.057 0.000 0.998 89 G CA 0.447 45.535 45.100 -0.019 0.000 0.620 89 G HN 0.875 nan 8.290 nan 0.000 0.529 90 I N 2.890 123.394 120.570 -0.110 0.000 2.328 90 I HA 0.374 4.544 4.170 0.000 0.000 0.287 90 I C 1.152 177.209 176.117 -0.100 0.000 1.012 90 I CA -0.186 61.032 61.300 -0.135 0.000 1.195 90 I CB 1.422 39.242 38.000 -0.299 0.000 1.350 90 I HN 0.358 nan 8.210 nan 0.000 0.464 91 S N 5.959 121.604 115.700 -0.092 0.000 2.576 91 S HA 0.194 4.664 4.470 0.000 0.000 0.272 91 S C 1.141 175.676 174.600 -0.109 0.000 1.352 91 S CA -0.480 57.656 58.200 -0.108 0.000 1.021 91 S CB 1.063 64.204 63.200 -0.097 0.000 0.887 91 S HN 0.597 nan 8.310 nan 0.000 0.542 92 L N 0.971 122.116 121.223 -0.129 0.000 2.083 92 L HA -0.154 4.186 4.340 0.000 0.000 0.209 92 L C 3.082 179.890 176.870 -0.103 0.000 1.083 92 L CA 1.816 56.590 54.840 -0.111 0.000 0.752 92 L CB -0.598 41.383 42.059 -0.130 0.000 0.899 92 L HN 0.897 nan 8.230 nan 0.000 0.433 93 Q N 0.182 119.915 119.800 -0.111 0.000 2.084 93 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 93 Q C 2.355 178.256 176.000 -0.166 0.000 0.978 93 Q CA 1.594 57.328 55.803 -0.115 0.000 0.844 93 Q CB 0.060 28.738 28.738 -0.099 0.000 0.898 93 Q HN 0.364 nan 8.270 nan 0.000 0.426 94 R N -0.255 120.125 120.500 -0.200 0.000 2.092 94 R HA -0.117 4.223 4.340 0.000 0.000 0.231 94 R C 2.349 178.349 176.300 -0.500 0.000 1.119 94 R CA 1.036 56.920 56.100 -0.359 0.000 0.970 94 R CB -0.280 29.851 30.300 -0.283 0.000 0.864 94 R HN 0.266 nan 8.270 nan 0.000 0.440 95 L N 0.776 121.888 121.223 -0.185 0.000 2.012 95 L HA -0.122 4.218 4.340 0.000 0.000 0.210 95 L C 2.202 179.034 176.870 -0.064 0.000 1.073 95 L CA 2.035 56.879 54.840 0.007 0.000 0.748 95 L CB -0.763 41.355 42.059 0.098 0.000 0.891 95 L HN 0.132 nan 8.230 nan 0.000 0.431 96 A N -1.860 120.900 122.820 -0.101 0.000 1.940 96 A HA -0.248 4.072 4.320 0.000 0.000 0.219 96 A C 2.291 179.827 177.584 -0.080 0.000 1.176 96 A CA 2.339 54.331 52.037 -0.075 0.000 0.631 96 A CB -1.223 17.733 19.000 -0.072 0.000 0.814 96 A HN 0.521 nan 8.150 nan 0.000 0.446 97 T N -0.669 113.773 114.554 -0.187 0.000 2.788 97 T HA -0.094 4.256 4.350 0.000 0.000 0.268 97 T C 1.376 176.037 174.700 -0.064 0.000 1.044 97 T CA 1.607 63.590 62.100 -0.195 0.000 1.139 97 T CB -0.371 68.282 68.868 -0.357 0.000 0.867 97 T HN 0.453 nan 8.240 nan 0.000 0.454 98 F N 0.514 120.484 119.950 0.033 0.000 2.270 98 F HA 0.136 4.663 4.527 0.000 0.000 0.295 98 F C 2.325 178.146 175.800 0.034 0.000 1.087 98 F CA -0.005 58.018 58.000 0.040 0.000 1.365 98 F CB -0.646 38.386 39.000 0.053 0.000 1.056 98 F HN 0.099 nan 8.300 nan 0.000 0.506 99 V N -3.713 116.308 119.914 0.178 0.000 3.612 99 V HA 0.766 4.886 4.120 0.000 0.000 0.268 99 V C 0.687 176.851 176.094 0.117 0.000 1.365 99 V CA 0.420 62.792 62.300 0.121 0.000 1.044 99 V CB 0.085 31.835 31.823 -0.121 0.000 0.820 99 V HN 0.328 nan 8.190 nan 0.000 0.444 100 G N 0.153 108.995 108.800 0.071 0.000 2.326 100 G HA2 0.123 4.083 3.960 0.000 0.000 0.478 100 G HA3 0.123 4.083 3.960 0.000 0.000 0.478 100 G C -0.549 174.362 174.900 0.019 0.000 1.551 100 G CA -0.040 45.095 45.100 0.058 0.000 0.946 100 G HN -0.011 nan 8.290 nan 0.000 0.671 101 Q N 0.093 119.903 119.800 0.016 0.000 2.360 101 Q HA 0.067 4.408 4.340 0.000 0.000 0.202 101 Q C 1.302 177.303 176.000 0.003 0.000 0.915 101 Q CA 1.231 57.034 55.803 -0.000 0.000 0.943 101 Q CB 0.490 29.227 28.738 -0.002 0.000 1.064 101 Q HN 0.831 nan 8.270 nan 0.000 0.511 102 D N -0.905 119.504 120.400 0.015 0.000 2.395 102 D HA 0.067 4.707 4.640 0.000 0.000 0.213 102 D C 0.282 176.591 176.300 0.015 0.000 1.110 102 D CA -0.101 53.908 54.000 0.015 0.000 0.835 102 D CB 0.330 41.144 40.800 0.023 0.000 0.965 102 D HN 0.096 nan 8.370 nan 0.000 0.505 103 L N 0.858 122.087 121.223 0.010 0.000 2.334 103 L HA 0.449 4.789 4.340 0.000 0.000 0.276 103 L C -2.528 174.335 176.870 -0.013 0.000 1.014 103 L CA -2.282 52.562 54.840 0.005 0.000 0.815 103 L CB 2.023 44.087 42.059 0.008 0.000 1.268 103 L HN -0.338 nan 8.230 nan 0.000 0.428 104 P HA 0.265 nan 4.420 nan 0.000 0.276 104 P C -1.157 176.122 177.300 -0.035 0.000 1.235 104 P CA 0.043 63.130 63.100 -0.022 0.000 0.772 104 P CB 0.560 32.251 31.700 -0.015 0.000 0.871 105 L N 3.751 124.947 121.223 -0.044 0.000 2.386 105 L HA 0.566 4.906 4.340 0.000 0.000 0.271 105 L C -0.424 176.413 176.870 -0.054 0.000 0.993 105 L CA -0.918 53.889 54.840 -0.054 0.000 0.819 105 L CB 1.576 43.597 42.059 -0.062 0.000 1.294 105 L HN 0.142 nan 8.230 nan 0.000 0.414 106 L N 2.577 123.773 121.223 -0.044 0.000 2.354 106 L HA 0.614 4.954 4.340 0.000 0.000 0.269 106 L C -0.296 176.556 176.870 -0.030 0.000 1.005 106 L CA -0.384 54.433 54.840 -0.039 0.000 0.819 106 L CB 2.069 44.122 42.059 -0.010 0.000 1.311 106 L HN 0.459 nan 8.230 nan 0.000 0.423 107 R N 2.531 122.990 120.500 -0.069 0.000 2.532 107 R HA 0.786 5.126 4.340 0.000 0.000 0.295 107 R C -0.877 175.522 176.300 0.165 0.000 0.968 107 R CA -0.722 55.366 56.100 -0.020 0.000 0.916 107 R CB 2.035 32.169 30.300 -0.277 0.000 1.124 107 R HN 0.666 nan 8.270 nan 0.000 0.463 108 I N -0.947 119.776 120.570 0.255 0.000 2.846 108 I HA 0.613 4.783 4.170 0.000 0.000 0.307 108 I C -0.873 175.437 176.117 0.320 0.000 1.053 108 I CA -1.230 60.254 61.300 0.307 0.000 1.050 108 I CB 2.184 40.325 38.000 0.235 0.000 1.239 108 I HN 0.429 nan 8.210 nan 0.000 0.439 109 M N 6.966 126.666 119.600 0.168 0.000 1.980 109 M HA 0.591 5.071 4.480 0.000 0.000 0.282 109 M C -2.888 173.535 176.300 0.207 0.000 0.878 109 M CA -2.629 52.751 55.300 0.133 0.000 0.900 109 M CB 1.087 33.690 32.600 0.004 0.000 1.577 109 M HN 0.424 nan 8.290 nan 0.000 0.396 110 P HA 0.539 nan 4.420 nan 0.000 0.297 110 P C -1.292 176.095 177.300 0.144 0.000 1.307 110 P CA -0.375 62.867 63.100 0.236 0.000 0.773 110 P CB 1.125 32.942 31.700 0.196 0.000 1.265 111 N N -1.751 117.020 118.700 0.119 0.000 2.831 111 N HA 0.295 5.035 4.740 0.000 0.000 0.276 111 N C 0.519 176.053 175.510 0.040 0.000 1.416 111 N CA -0.838 52.241 53.050 0.048 0.000 0.799 111 N CB -0.373 38.118 38.487 0.007 0.000 1.554 111 N HN 0.045 nan 8.380 nan 0.000 0.541 112 M N 0.206 119.823 119.600 0.028 0.000 2.446 112 M HA 0.132 4.612 4.480 0.000 0.000 0.263 112 M C 0.343 176.676 176.300 0.055 0.000 1.066 112 M CA 1.097 56.418 55.300 0.034 0.000 1.087 112 M CB -1.050 31.582 32.600 0.053 0.000 1.406 112 M HN 0.508 nan 8.290 nan 0.000 0.459 113 N N 0.170 118.912 118.700 0.070 0.000 2.520 113 N HA -0.011 4.729 4.740 0.000 0.000 0.185 113 N C 1.552 177.124 175.510 0.104 0.000 1.068 113 N CA 1.042 54.143 53.050 0.085 0.000 0.911 113 N CB -0.374 38.159 38.487 0.077 0.000 0.961 113 N HN 0.468 nan 8.380 nan 0.000 0.446 114 A N 1.272 124.157 122.820 0.110 0.000 1.986 114 A HA -0.234 4.086 4.320 0.000 0.000 0.220 114 A C 2.109 179.737 177.584 0.074 0.000 1.171 114 A CA 1.255 53.366 52.037 0.124 0.000 0.640 114 A CB -0.548 18.423 19.000 -0.049 0.000 0.811 114 A HN 0.357 nan 8.150 nan 0.000 0.451 115 Q N -0.793 119.032 119.800 0.041 0.000 2.197 115 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 115 Q C 1.489 177.519 176.000 0.049 0.000 0.984 115 Q CA 1.688 57.511 55.803 0.033 0.000 0.869 115 Q CB -0.402 28.351 28.738 0.024 0.000 0.906 115 Q HN 1.002 nan 8.270 nan 0.000 0.426 116 I N -3.631 116.978 120.570 0.065 0.000 3.877 116 I HA 0.194 4.364 4.170 0.000 0.000 0.332 116 I C -0.260 175.905 176.117 0.080 0.000 1.525 116 I CA -0.355 60.983 61.300 0.063 0.000 1.146 116 I CB 0.375 38.409 38.000 0.056 0.000 1.137 116 I HN 0.004 nan 8.210 nan 0.000 0.424 117 L N 0.175 121.465 121.223 0.112 0.000 3.865 117 L HA -0.256 4.084 4.340 0.000 0.000 0.408 117 L C 0.189 177.134 176.870 0.124 0.000 1.209 117 L CA 0.645 55.571 54.840 0.144 0.000 0.940 117 L CB -2.250 39.874 42.059 0.108 0.000 1.971 117 L HN 0.634 nan 8.230 nan 0.000 0.899 118 Q N -0.341 119.535 119.800 0.127 0.000 2.158 118 Q HA 0.261 4.601 4.340 0.000 0.000 0.306 118 Q C 0.539 176.620 176.000 0.135 0.000 0.878 118 Q CA -0.064 55.803 55.803 0.107 0.000 1.136 118 Q CB 1.461 30.244 28.738 0.076 0.000 1.253 118 Q HN 0.380 nan 8.270 nan 0.000 0.441 119 S N 0.253 116.074 115.700 0.202 0.000 2.579 119 S HA 0.185 4.655 4.470 0.000 0.000 0.275 119 S C 0.083 174.825 174.600 0.237 0.000 1.345 119 S CA -0.115 58.228 58.200 0.238 0.000 1.031 119 S CB 0.642 64.087 63.200 0.409 0.000 0.892 119 S HN 0.241 nan 8.310 nan 0.000 0.529 120 S N 3.422 119.272 115.700 0.249 0.000 2.474 120 S HA 0.383 4.853 4.470 0.000 0.000 0.320 120 S C -0.700 174.212 174.600 0.519 0.000 1.067 120 S CA -0.710 57.731 58.200 0.401 0.000 1.127 120 S CB 1.095 64.429 63.200 0.224 0.000 0.971 120 S HN 0.728 nan 8.310 nan 0.000 0.472 121 T N 3.027 117.895 114.554 0.522 0.000 2.770 121 T HA 0.605 4.955 4.350 0.000 0.000 0.283 121 T C 0.222 174.994 174.700 0.120 0.000 0.988 121 T CA -0.484 61.826 62.100 0.349 0.000 0.957 121 T CB 1.381 70.421 68.868 0.286 0.000 0.930 121 T HN 0.629 nan 8.240 nan 0.000 0.443 122 A N 3.195 125.776 122.820 -0.398 0.000 2.354 122 A HA 0.744 5.064 4.320 0.000 0.000 0.269 122 A C -0.561 176.924 177.584 -0.166 0.000 1.109 122 A CA -0.488 51.052 52.037 -0.829 0.000 0.800 122 A CB 0.285 18.032 19.000 -2.088 0.000 1.045 122 A HN 0.692 nan 8.150 nan 0.000 0.489 123 L N 1.564 122.807 121.223 0.032 0.000 2.410 123 L HA 0.824 5.164 4.340 0.000 0.000 0.270 123 L C -0.216 176.782 176.870 0.212 0.000 0.983 123 L CA 0.354 55.301 54.840 0.179 0.000 0.822 123 L CB 2.278 44.375 42.059 0.063 0.000 1.285 123 L HN 0.843 nan 8.230 nan 0.000 0.409 124 T N 2.402 117.032 114.554 0.127 0.000 2.853 124 T HA 0.857 5.207 4.350 0.000 0.000 0.311 124 T C -1.002 173.645 174.700 -0.088 0.000 1.307 124 T CA -0.037 62.047 62.100 -0.025 0.000 1.019 124 T CB 1.502 70.276 68.868 -0.156 0.000 1.264 124 T HN 0.993 nan 8.240 nan 0.000 0.497 125 G N 2.096 110.847 108.800 -0.082 0.000 2.660 125 G HA2 0.564 4.524 3.960 0.000 0.000 0.294 125 G HA3 0.564 4.524 3.960 0.000 0.000 0.294 125 G C -0.598 174.256 174.900 -0.077 0.000 1.369 125 G CA -0.868 44.188 45.100 -0.073 0.000 0.912 125 G HN 0.901 nan 8.290 nan 0.000 0.479 126 N N -0.332 118.325 118.700 -0.071 0.000 2.328 126 N HA 0.407 5.147 4.740 0.000 0.000 0.277 126 N C 1.548 177.032 175.510 -0.044 0.000 1.286 126 N CA 0.219 53.231 53.050 -0.063 0.000 0.949 126 N CB 0.455 38.904 38.487 -0.062 0.000 1.136 126 N HN 0.563 nan 8.380 nan 0.000 0.550 127 A N -0.591 122.206 122.820 -0.038 0.000 2.015 127 A HA 0.012 4.332 4.320 0.000 0.000 0.219 127 A C 2.168 179.738 177.584 -0.022 0.000 1.163 127 A CA 0.790 52.811 52.037 -0.028 0.000 0.646 127 A CB -0.920 18.064 19.000 -0.025 0.000 0.806 127 A HN 0.600 nan 8.150 nan 0.000 0.448 128 L N 0.035 121.244 121.223 -0.023 0.000 2.551 128 L HA 0.006 4.347 4.340 0.000 0.000 0.228 128 L C 0.001 176.861 176.870 -0.016 0.000 1.153 128 L CA -0.148 54.682 54.840 -0.017 0.000 0.851 128 L CB 0.005 42.054 42.059 -0.016 0.000 0.959 128 L HN 0.086 nan 8.230 nan 0.000 0.451 129 V N 1.002 120.904 119.914 -0.021 0.000 2.387 129 V HA 0.048 4.168 4.120 0.000 0.000 0.260 129 V C 0.811 176.897 176.094 -0.014 0.000 1.054 129 V CA -0.472 61.817 62.300 -0.018 0.000 0.967 129 V CB 0.532 32.341 31.823 -0.024 0.000 1.036 129 V HN 0.356 nan 8.190 nan 0.000 0.481 130 S N 4.086 119.780 115.700 -0.010 0.000 2.576 130 S HA 0.049 4.519 4.470 0.000 0.000 0.272 130 S C 0.910 175.506 174.600 -0.008 0.000 1.352 130 S CA -0.276 57.920 58.200 -0.007 0.000 1.021 130 S CB 0.704 63.901 63.200 -0.005 0.000 0.887 130 S HN 0.714 nan 8.310 nan 0.000 0.542 131 Q N 0.095 119.891 119.800 -0.006 0.000 2.291 131 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 131 Q C 2.040 178.037 176.000 -0.005 0.000 0.970 131 Q CA 1.384 57.183 55.803 -0.006 0.000 0.876 131 Q CB -0.149 28.585 28.738 -0.006 0.000 0.935 131 Q HN 0.923 nan 8.270 nan 0.000 0.455 132 E N 0.512 120.710 120.200 -0.003 0.000 2.031 132 E HA -0.213 4.137 4.350 0.000 0.000 0.193 132 E C 1.849 178.448 176.600 -0.002 0.000 0.994 132 E CA 0.899 57.298 56.400 -0.001 0.000 0.800 132 E CB -0.026 29.675 29.700 0.001 0.000 0.752 132 E HN 0.199 nan 8.360 nan 0.000 0.447 133 L N 1.009 122.229 121.223 -0.004 0.000 2.027 133 L HA -0.162 4.178 4.340 0.000 0.000 0.206 133 L C 2.411 179.275 176.870 -0.009 0.000 1.074 133 L CA 2.073 56.909 54.840 -0.007 0.000 0.745 133 L CB -0.711 41.343 42.059 -0.009 0.000 0.898 133 L HN 0.210 nan 8.230 nan 0.000 0.433 134 Q N -0.576 119.219 119.800 -0.009 0.000 2.135 134 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 134 Q C 2.123 178.118 176.000 -0.010 0.000 0.981 134 Q CA 2.171 57.969 55.803 -0.009 0.000 0.856 134 Q CB -0.267 28.465 28.738 -0.009 0.000 0.902 134 Q HN 0.664 nan 8.270 nan 0.000 0.425 135 A N 0.805 123.620 122.820 -0.009 0.000 1.877 135 A HA -0.200 4.120 4.320 0.000 0.000 0.216 135 A C 2.025 179.607 177.584 -0.005 0.000 1.186 135 A CA 1.565 53.597 52.037 -0.009 0.000 0.620 135 A CB -0.507 18.490 19.000 -0.006 0.000 0.822 135 A HN 0.396 nan 8.150 nan 0.000 0.443 136 R N -0.585 119.916 120.500 0.001 0.000 2.120 136 R HA -0.070 4.270 4.340 0.000 0.000 0.234 136 R C 1.950 178.249 176.300 -0.002 0.000 1.123 136 R CA 1.438 57.544 56.100 0.009 0.000 0.975 136 R CB -0.599 29.701 30.300 0.001 0.000 0.866 136 R HN 0.423 nan 8.270 nan 0.000 0.446 137 V N 0.988 120.896 119.914 -0.010 0.000 2.453 137 V HA -0.181 3.939 4.120 0.000 0.000 0.247 137 V C 2.481 178.566 176.094 -0.015 0.000 1.048 137 V CA 1.517 63.814 62.300 -0.005 0.000 1.049 137 V CB -0.565 31.260 31.823 0.003 0.000 0.672 137 V HN 0.276 nan 8.190 nan 0.000 0.457 138 R N 0.323 120.807 120.500 -0.026 0.000 2.091 138 R HA -0.214 4.126 4.340 0.000 0.000 0.238 138 R C 2.005 178.259 176.300 -0.075 0.000 1.136 138 R CA 2.105 58.172 56.100 -0.055 0.000 0.959 138 R CB -0.359 29.910 30.300 -0.050 0.000 0.856 138 R HN 0.473 nan 8.270 nan 0.000 0.437 139 D N 0.284 120.662 120.400 -0.038 0.000 2.149 139 D HA -0.161 4.479 4.640 0.000 0.000 0.198 139 D C 1.787 178.070 176.300 -0.028 0.000 0.990 139 D CA 0.916 54.903 54.000 -0.022 0.000 0.839 139 D CB -0.077 40.743 40.800 0.032 0.000 0.948 139 D HN 0.151 nan 8.370 nan 0.000 0.460 140 L N 0.754 121.972 121.223 -0.008 0.000 2.017 140 L HA -0.127 4.213 4.340 0.000 0.000 0.208 140 L C 2.713 179.476 176.870 -0.179 0.000 1.073 140 L CA 1.742 56.592 54.840 0.017 0.000 0.745 140 L CB -1.576 40.526 42.059 0.071 0.000 0.894 140 L HN 0.179 nan 8.230 nan 0.000 0.432 141 T N -4.183 110.194 114.554 -0.295 0.000 2.821 141 T HA -0.161 4.189 4.350 0.000 0.000 0.267 141 T C 1.611 175.789 174.700 -0.869 0.000 1.046 141 T CA 1.202 62.851 62.100 -0.752 0.000 1.139 141 T CB -0.433 68.254 68.868 -0.302 0.000 0.871 141 T HN 0.165 nan 8.240 nan 0.000 0.454 142 D N 1.888 122.037 120.400 -0.419 0.000 2.263 142 D HA -0.059 4.581 4.640 0.000 0.000 0.208 142 D C 2.431 178.577 176.300 -0.256 0.000 0.971 142 D CA 1.331 55.157 54.000 -0.292 0.000 0.867 142 D CB -0.373 40.326 40.800 -0.168 0.000 0.929 142 D HN 0.676 nan 8.370 nan 0.000 0.492 143 S N 0.096 115.639 115.700 -0.263 0.000 2.474 143 S HA -0.134 4.336 4.470 0.000 0.000 0.235 143 S C 1.189 175.799 174.600 0.017 0.000 0.997 143 S CA 0.323 58.476 58.200 -0.079 0.000 0.949 143 S CB -0.570 62.654 63.200 0.040 0.000 0.766 143 S HN 0.355 nan 8.310 nan 0.000 0.517 144 F N -0.928 119.044 119.950 0.036 0.000 2.814 144 F HA 0.816 5.343 4.527 0.000 0.000 0.326 144 F C 0.638 176.464 175.800 0.044 0.000 1.159 144 F CA -0.724 57.299 58.000 0.040 0.000 1.234 144 F CB 0.360 39.387 39.000 0.045 0.000 1.016 144 F HN 0.342 nan 8.300 nan 0.000 0.510 145 G N 0.015 108.801 108.800 -0.024 0.000 2.347 145 G HA2 0.283 4.243 3.960 0.000 0.000 0.224 145 G HA3 0.283 4.243 3.960 0.000 0.000 0.224 145 G C -1.327 173.530 174.900 -0.071 0.000 1.318 145 G CA -0.363 44.749 45.100 0.020 0.000 1.016 145 G HN 0.212 nan 8.290 nan 0.000 0.469 146 S N -0.587 115.099 115.700 -0.024 0.000 2.722 146 S HA 0.843 5.313 4.470 0.000 0.000 0.292 146 S C -0.386 174.121 174.600 -0.155 0.000 1.135 146 S CA -0.173 57.949 58.200 -0.129 0.000 1.003 146 S CB 1.685 64.792 63.200 -0.155 0.000 1.067 146 S HN 0.831 nan 8.310 nan 0.000 0.546 147 T N 1.867 116.224 114.554 -0.328 0.000 2.861 147 T HA 0.595 4.945 4.350 0.000 0.000 0.287 147 T C -1.322 173.103 174.700 -0.459 0.000 1.003 147 T CA -0.295 61.658 62.100 -0.245 0.000 0.977 147 T CB 0.443 69.203 68.868 -0.179 0.000 0.996 147 T HN 0.356 nan 8.240 nan 0.000 0.448 148 F N 1.731 121.639 119.950 -0.071 0.000 2.477 148 F HA 0.333 4.860 4.527 0.000 0.000 0.335 148 F C 0.393 176.119 175.800 -0.124 0.000 1.130 148 F CA -1.188 56.765 58.000 -0.078 0.000 0.948 148 F CB 1.315 40.285 39.000 -0.049 0.000 1.154 148 F HN 0.436 nan 8.300 nan 0.000 0.439 149 D N 4.752 125.197 120.400 0.074 0.000 2.348 149 D HA 0.168 4.808 4.640 0.000 0.000 0.259 149 D C -0.724 175.620 176.300 0.074 0.000 1.296 149 D CA 0.284 54.315 54.000 0.053 0.000 0.931 149 D CB 0.169 40.990 40.800 0.034 0.000 1.067 149 D HN 0.186 nan 8.370 nan 0.000 0.503 150 I N 3.133 123.747 120.570 0.072 0.000 2.447 150 I HA 0.105 4.275 4.170 0.000 0.000 0.287 150 I C 0.567 176.808 176.117 0.206 0.000 1.023 150 I CA -0.821 60.526 61.300 0.078 0.000 1.083 150 I CB 1.117 39.004 38.000 -0.188 0.000 1.245 150 I HN 0.366 nan 8.210 nan 0.000 0.434 151 S N 4.506 120.290 115.700 0.140 0.000 2.568 151 S HA 0.071 4.541 4.470 0.000 0.000 0.282 151 S C 1.063 175.763 174.600 0.167 0.000 1.338 151 S CA -0.008 58.257 58.200 0.109 0.000 1.045 151 S CB 1.293 64.532 63.200 0.064 0.000 0.873 151 S HN 0.708 nan 8.310 nan 0.000 0.516 152 E N 2.050 122.266 120.200 0.026 0.000 2.153 152 E HA -0.206 4.144 4.350 0.000 0.000 0.194 152 E C 1.932 178.567 176.600 0.058 0.000 0.988 152 E CA 1.442 57.791 56.400 -0.085 0.000 0.811 152 E CB -0.159 29.399 29.700 -0.237 0.000 0.746 152 E HN 0.911 nan 8.360 nan 0.000 0.466 153 K N -0.031 120.403 120.400 0.057 0.000 2.280 153 K HA -0.141 4.179 4.320 0.000 0.000 0.202 153 K C 0.797 177.465 176.600 0.112 0.000 1.047 153 K CA 1.559 57.886 56.287 0.066 0.000 0.942 153 K CB 0.128 32.652 32.500 0.040 0.000 0.739 153 K HN -0.021 nan 8.250 nan 0.000 0.457 154 D N -0.231 120.268 120.400 0.165 0.000 2.349 154 D HA 0.057 4.697 4.640 0.000 0.000 0.214 154 D C 0.930 177.360 176.300 0.217 0.000 1.063 154 D CA 0.032 54.130 54.000 0.162 0.000 0.847 154 D CB 0.005 40.881 40.800 0.127 0.000 0.933 154 D HN 0.102 nan 8.370 nan 0.000 0.513 155 F N 1.691 121.664 119.950 0.037 0.000 2.146 155 F HA -0.129 4.398 4.527 0.000 0.000 0.298 155 F C 1.946 177.804 175.800 0.097 0.000 1.096 155 F CA 1.087 59.118 58.000 0.053 0.000 1.275 155 F CB 0.040 39.045 39.000 0.007 0.000 1.008 155 F HN -0.120 nan 8.300 nan 0.000 0.480 156 D N -0.938 119.592 120.400 0.218 0.000 2.117 156 D HA -0.126 4.514 4.640 0.000 0.000 0.198 156 D C 2.287 178.639 176.300 0.086 0.000 0.982 156 D CA 1.751 55.828 54.000 0.129 0.000 0.828 156 D CB -0.730 40.126 40.800 0.093 0.000 0.967 156 D HN 0.190 nan 8.370 nan 0.000 0.464 157 T N 0.375 114.978 114.554 0.082 0.000 2.708 157 T HA -0.151 4.199 4.350 0.000 0.000 0.266 157 T C 1.775 176.484 174.700 0.016 0.000 1.037 157 T CA 0.666 62.791 62.100 0.041 0.000 1.146 157 T CB -0.562 68.329 68.868 0.039 0.000 0.865 157 T HN 0.137 nan 8.240 nan 0.000 0.435 158 F N 1.958 121.832 119.950 -0.126 0.000 2.161 158 F HA -0.180 4.347 4.527 0.000 0.000 0.300 158 F C 2.436 178.119 175.800 -0.194 0.000 1.089 158 F CA 1.247 59.117 58.000 -0.218 0.000 1.282 158 F CB -0.587 38.195 39.000 -0.364 0.000 1.010 158 F HN 0.083 nan 8.300 nan 0.000 0.485 159 T N 0.268 114.870 114.554 0.080 0.000 2.699 159 T HA -0.246 4.104 4.350 0.000 0.000 0.268 159 T C 2.131 176.795 174.700 -0.059 0.000 1.036 159 T CA 1.424 63.544 62.100 0.033 0.000 1.147 159 T CB -0.718 68.193 68.868 0.070 0.000 0.862 159 T HN 0.396 nan 8.240 nan 0.000 0.446 160 A N 0.959 123.749 122.820 -0.050 0.000 1.874 160 A HA 0.170 4.490 4.320 0.000 0.000 0.214 160 A C 2.305 179.824 177.584 -0.107 0.000 1.189 160 A CA 0.824 52.846 52.037 -0.025 0.000 0.615 160 A CB -0.719 18.295 19.000 0.023 0.000 0.830 160 A HN 0.442 nan 8.150 nan 0.000 0.443 161 L N -1.440 119.656 121.223 -0.213 0.000 2.141 161 L HA -0.134 4.206 4.340 0.000 0.000 0.209 161 L C 2.615 179.226 176.870 -0.432 0.000 1.094 161 L CA 1.266 55.922 54.840 -0.307 0.000 0.763 161 L CB -0.242 41.588 42.059 -0.382 0.000 0.908 161 L HN 0.513 nan 8.230 nan 0.000 0.437 162 A N -1.486 120.992 122.820 -0.570 0.000 2.048 162 A HA 0.287 4.607 4.320 0.000 0.000 0.197 162 A C 2.095 179.495 177.584 -0.307 0.000 1.486 162 A CA 0.595 52.295 52.037 -0.562 0.000 1.029 162 A CB -0.391 17.990 19.000 -1.032 0.000 1.101 162 A HN 0.287 nan 8.150 nan 0.000 0.470 163 G N -0.453 108.212 108.800 -0.225 0.000 2.408 163 G HA2 0.048 4.008 3.960 0.000 0.000 0.213 163 G HA3 0.048 4.008 3.960 0.000 0.000 0.213 163 G C 1.599 176.399 174.900 -0.167 0.000 1.177 163 G CA 1.462 46.495 45.100 -0.110 0.000 0.802 163 G HN 0.411 nan 8.290 nan 0.000 0.533 164 S N 0.761 116.323 115.700 -0.230 0.000 2.458 164 S HA -0.025 4.445 4.470 0.000 0.000 0.223 164 S C 2.679 176.816 174.600 -0.772 0.000 1.019 164 S CA 1.047 59.006 58.200 -0.401 0.000 0.937 164 S CB 0.007 63.042 63.200 -0.275 0.000 0.788 164 S HN 0.566 nan 8.310 nan 0.000 0.511 165 S N 2.447 117.830 115.700 -0.528 0.000 2.399 165 S HA -0.012 4.458 4.470 0.000 0.000 0.231 165 S C -0.966 173.375 174.600 -0.431 0.000 1.022 165 S CA 0.879 58.800 58.200 -0.465 0.000 0.983 165 S CB -1.873 61.194 63.200 -0.221 0.000 0.803 165 S HN 0.321 nan 8.310 nan 0.000 0.480 166 P HA -0.028 nan 4.420 nan 0.000 0.216 166 P C 1.693 178.733 177.300 -0.434 0.000 1.150 166 P CA 1.800 64.637 63.100 -0.438 0.000 0.843 166 P CB -0.306 31.249 31.700 -0.241 0.000 0.787 167 A N -1.567 121.098 122.820 -0.259 0.000 1.930 167 A HA -0.203 4.117 4.320 0.000 0.000 0.217 167 A C 1.838 179.448 177.584 0.043 0.000 1.175 167 A CA 1.356 53.369 52.037 -0.041 0.000 0.627 167 A CB -1.714 17.215 19.000 -0.118 0.000 0.815 167 A HN 0.126 nan 8.150 nan 0.000 0.443 168 Y N -0.220 120.061 120.300 -0.032 0.000 2.263 168 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 168 Y C 2.105 177.991 175.900 -0.023 0.000 1.130 168 Y CA 0.127 58.213 58.100 -0.023 0.000 1.179 168 Y CB -1.015 37.410 38.460 -0.059 0.000 0.998 168 Y HN 0.217 nan 8.280 nan 0.000 0.532 169 I N -1.182 119.373 120.570 -0.025 0.000 2.179 169 I HA -0.341 3.829 4.170 0.000 0.000 0.242 169 I C 1.973 178.088 176.117 -0.003 0.000 1.088 169 I CA 1.459 62.699 61.300 -0.100 0.000 1.357 169 I CB -0.556 37.252 38.000 -0.321 0.000 1.051 169 I HN 0.076 nan 8.210 nan 0.000 0.409 170 Y N 0.002 120.354 120.300 0.086 0.000 2.181 170 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 170 Y C 2.310 178.265 175.900 0.091 0.000 1.146 170 Y CA 0.995 59.137 58.100 0.070 0.000 1.164 170 Y CB -0.896 37.583 38.460 0.031 0.000 0.982 170 Y HN 0.095 nan 8.280 nan 0.000 0.515 171 L N -1.103 120.278 121.223 0.263 0.000 2.083 171 L HA -0.209 4.131 4.340 0.000 0.000 0.209 171 L C 2.250 179.232 176.870 0.186 0.000 1.083 171 L CA 1.434 56.392 54.840 0.198 0.000 0.752 171 L CB -0.847 41.327 42.059 0.192 0.000 0.899 171 L HN 0.178 nan 8.230 nan 0.000 0.433 172 F N -0.063 119.923 119.950 0.060 0.000 2.075 172 F HA -0.234 4.293 4.527 0.000 0.000 0.297 172 F C 2.239 178.057 175.800 0.030 0.000 1.113 172 F CA 1.874 59.892 58.000 0.029 0.000 1.218 172 F CB -0.306 38.697 39.000 0.005 0.000 0.984 172 F HN 0.020 nan 8.300 nan 0.000 0.472 173 I N 0.173 120.800 120.570 0.095 0.000 2.163 173 I HA -0.308 3.862 4.170 0.000 0.000 0.243 173 I C 2.403 178.496 176.117 -0.040 0.000 1.085 173 I CA 1.876 63.181 61.300 0.009 0.000 1.347 173 I CB -0.549 37.538 38.000 0.144 0.000 1.044 173 I HN 0.178 nan 8.210 nan 0.000 0.408 174 E N 1.344 121.558 120.200 0.023 0.000 2.118 174 E HA -0.229 4.121 4.350 0.000 0.000 0.195 174 E C 2.062 178.634 176.600 -0.048 0.000 0.992 174 E CA 1.745 58.146 56.400 0.003 0.000 0.804 174 E CB -0.161 29.563 29.700 0.041 0.000 0.741 174 E HN 0.447 nan 8.360 nan 0.000 0.458 175 A N 0.266 123.035 122.820 -0.085 0.000 1.930 175 A HA -0.099 4.222 4.320 0.000 0.000 0.217 175 A C 2.301 179.785 177.584 -0.166 0.000 1.175 175 A CA 1.309 53.276 52.037 -0.116 0.000 0.627 175 A CB -0.650 18.275 19.000 -0.124 0.000 0.815 175 A HN 0.341 nan 8.150 nan 0.000 0.443 176 L N -0.848 120.220 121.223 -0.260 0.000 2.017 176 L HA -0.189 4.151 4.340 0.000 0.000 0.208 176 L C 3.134 179.928 176.870 -0.127 0.000 1.073 176 L CA 1.086 55.785 54.840 -0.236 0.000 0.745 176 L CB -0.560 41.314 42.059 -0.309 0.000 0.894 176 L HN 0.445 nan 8.230 nan 0.000 0.432 177 A N -0.274 122.488 122.820 -0.097 0.000 1.877 177 A HA -0.192 4.128 4.320 0.000 0.000 0.216 177 A C 2.308 179.864 177.584 -0.048 0.000 1.186 177 A CA 1.429 53.432 52.037 -0.056 0.000 0.620 177 A CB -0.346 18.632 19.000 -0.036 0.000 0.822 177 A HN 0.173 nan 8.150 nan 0.000 0.443 178 K N -0.024 120.347 120.400 -0.048 0.000 2.113 178 K HA -0.135 4.186 4.320 0.000 0.000 0.208 178 K C 2.219 178.795 176.600 -0.040 0.000 1.047 178 K CA 1.424 57.688 56.287 -0.038 0.000 0.928 178 K CB -0.821 31.659 32.500 -0.034 0.000 0.716 178 K HN 0.484 nan 8.250 nan 0.000 0.446 179 A N 0.832 123.619 122.820 -0.054 0.000 1.902 179 A HA -0.072 4.249 4.320 0.000 0.000 0.217 179 A C 2.494 180.054 177.584 -0.040 0.000 1.181 179 A CA 2.049 54.056 52.037 -0.049 0.000 0.623 179 A CB -1.045 17.915 19.000 -0.066 0.000 0.818 179 A HN 0.382 nan 8.150 nan 0.000 0.443 180 G N -0.325 108.449 108.800 -0.043 0.000 2.446 180 G HA2 -0.174 3.787 3.960 0.000 0.000 0.217 180 G HA3 -0.174 3.787 3.960 0.000 0.000 0.217 180 G C 1.526 176.412 174.900 -0.025 0.000 1.168 180 G CA 1.390 46.471 45.100 -0.032 0.000 0.771 180 G HN 0.332 nan 8.290 nan 0.000 0.551 181 V N 0.979 120.878 119.914 -0.024 0.000 2.287 181 V HA -0.207 3.913 4.120 0.000 0.000 0.248 181 V C 2.663 178.747 176.094 -0.017 0.000 1.053 181 V CA 2.349 64.638 62.300 -0.019 0.000 1.027 181 V CB -0.525 31.287 31.823 -0.018 0.000 0.646 181 V HN 0.460 nan 8.190 nan 0.000 0.447 182 K N 0.340 120.728 120.400 -0.019 0.000 2.074 182 K HA -0.207 4.114 4.320 0.000 0.000 0.209 182 K C 1.416 178.007 176.600 -0.014 0.000 1.048 182 K CA 1.853 58.130 56.287 -0.016 0.000 0.926 182 K CB -0.149 32.340 32.500 -0.018 0.000 0.713 182 K HN 0.474 nan 8.250 nan 0.000 0.444 183 N N -0.731 117.960 118.700 -0.016 0.000 2.279 183 N HA 0.065 4.805 4.740 0.000 0.000 0.226 183 N C 0.240 175.743 175.510 -0.012 0.000 1.126 183 N CA 0.821 53.863 53.050 -0.013 0.000 0.846 183 N CB 1.417 39.895 38.487 -0.015 0.000 1.050 183 N HN 0.488 nan 8.380 nan 0.000 0.502 184 G N 0.733 109.526 108.800 -0.012 0.000 2.179 184 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 184 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 184 G C -0.007 174.887 174.900 -0.010 0.000 0.990 184 G CA -0.496 44.598 45.100 -0.010 0.000 0.646 184 G HN 0.283 nan 8.290 nan 0.000 0.517 185 I N 2.353 122.916 120.570 -0.012 0.000 2.321 185 I HA 0.304 4.474 4.170 0.000 0.000 0.291 185 I C -2.009 174.101 176.117 -0.013 0.000 0.998 185 I CA -2.344 58.949 61.300 -0.012 0.000 1.227 185 I CB 1.655 39.647 38.000 -0.013 0.000 1.368 185 I HN -0.172 nan 8.210 nan 0.000 0.466 186 P HA -0.091 nan 4.420 nan 0.000 0.263 186 P C 0.450 177.742 177.300 -0.012 0.000 1.168 186 P CA 0.104 63.197 63.100 -0.011 0.000 0.759 186 P CB 0.668 32.363 31.700 -0.009 0.000 0.782 187 K N 4.651 125.043 120.400 -0.013 0.000 2.034 187 K HA -0.249 4.071 4.320 0.000 0.000 0.214 187 K C 1.884 178.476 176.600 -0.013 0.000 1.051 187 K CA 2.460 58.738 56.287 -0.015 0.000 0.931 187 K CB -1.173 31.319 32.500 -0.014 0.000 0.715 187 K HN 0.446 nan 8.250 nan 0.000 0.446 188 A N 0.386 123.199 122.820 -0.012 0.000 1.902 188 A HA -0.193 4.127 4.320 0.000 0.000 0.217 188 A C 2.114 179.693 177.584 -0.008 0.000 1.181 188 A CA 2.189 54.220 52.037 -0.010 0.000 0.623 188 A CB -0.642 18.352 19.000 -0.010 0.000 0.818 188 A HN 0.349 nan 8.150 nan 0.000 0.443 189 K N 0.250 120.645 120.400 -0.008 0.000 2.026 189 K HA 0.031 4.351 4.320 0.000 0.000 0.208 189 K C 2.012 178.607 176.600 -0.009 0.000 1.048 189 K CA 1.726 58.009 56.287 -0.007 0.000 0.929 189 K CB -0.713 31.783 32.500 -0.007 0.000 0.713 189 K HN 0.316 nan 8.250 nan 0.000 0.439 190 A N 0.399 123.212 122.820 -0.012 0.000 1.902 190 A HA -0.113 4.207 4.320 0.000 0.000 0.217 190 A C 2.071 179.646 177.584 -0.015 0.000 1.181 190 A CA 1.485 53.512 52.037 -0.017 0.000 0.623 190 A CB -0.660 18.326 19.000 -0.023 0.000 0.818 190 A HN 0.315 nan 8.150 nan 0.000 0.443 191 L N 0.011 121.227 121.223 -0.012 0.000 2.093 191 L HA -0.115 4.225 4.340 0.000 0.000 0.208 191 L C 2.304 179.176 176.870 0.003 0.000 1.085 191 L CA 2.263 57.100 54.840 -0.005 0.000 0.755 191 L CB -0.745 41.311 42.059 -0.005 0.000 0.904 191 L HN 0.639 nan 8.230 nan 0.000 0.435 192 E N -0.430 119.770 120.200 0.000 0.000 2.028 192 E HA -0.225 4.126 4.350 0.000 0.000 0.191 192 E C 2.318 178.921 176.600 0.005 0.000 0.988 192 E CA 1.511 57.913 56.400 0.004 0.000 0.799 192 E CB -0.130 29.571 29.700 0.001 0.000 0.755 192 E HN 0.517 nan 8.360 nan 0.000 0.447 193 I N 0.529 121.099 120.570 -0.000 0.000 2.163 193 I HA -0.272 3.898 4.170 0.000 0.000 0.243 193 I C 2.488 178.605 176.117 0.000 0.000 1.085 193 I CA 0.797 62.097 61.300 -0.001 0.000 1.347 193 I CB -0.205 37.792 38.000 -0.005 0.000 1.044 193 I HN 0.065 nan 8.210 nan 0.000 0.408 194 V N 0.456 120.368 119.914 -0.004 0.000 2.307 194 V HA -0.269 3.851 4.120 0.000 0.000 0.245 194 V C 2.512 178.616 176.094 0.017 0.000 1.045 194 V CA 2.499 64.796 62.300 -0.004 0.000 1.024 194 V CB -0.802 31.006 31.823 -0.025 0.000 0.651 194 V HN 0.485 nan 8.190 nan 0.000 0.449 195 T N -0.776 113.793 114.554 0.025 0.000 2.708 195 T HA -0.293 4.057 4.350 0.000 0.000 0.266 195 T C 1.878 176.596 174.700 0.030 0.000 1.037 195 T CA 1.899 64.024 62.100 0.042 0.000 1.146 195 T CB -0.258 68.639 68.868 0.048 0.000 0.865 195 T HN 0.522 nan 8.240 nan 0.000 0.435 196 Q N 0.379 120.191 119.800 0.020 0.000 2.096 196 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 196 Q C 2.284 178.290 176.000 0.009 0.000 0.982 196 Q CA 1.741 57.552 55.803 0.014 0.000 0.850 196 Q CB -0.276 28.468 28.738 0.010 0.000 0.901 196 Q HN 0.455 nan 8.270 nan 0.000 0.422 197 T N 0.252 114.811 114.554 0.009 0.000 2.746 197 T HA -0.125 4.225 4.350 0.000 0.000 0.267 197 T C 1.877 176.578 174.700 0.002 0.000 1.039 197 T CA 1.408 63.511 62.100 0.004 0.000 1.142 197 T CB -0.266 68.605 68.868 0.006 0.000 0.866 197 T HN 0.111 nan 8.240 nan 0.000 0.444 198 V N 1.453 121.377 119.914 0.018 0.000 2.261 198 V HA -0.128 3.992 4.120 0.000 0.000 0.246 198 V C 2.468 178.556 176.094 -0.010 0.000 1.047 198 V CA 1.273 63.585 62.300 0.019 0.000 1.015 198 V CB -0.720 31.134 31.823 0.052 0.000 0.642 198 V HN 0.293 nan 8.190 nan 0.000 0.446 199 L N 0.583 121.807 121.223 0.000 0.000 2.013 199 L HA -0.202 4.139 4.340 0.000 0.000 0.212 199 L C 2.506 179.363 176.870 -0.021 0.000 1.073 199 L CA 2.572 57.408 54.840 -0.006 0.000 0.753 199 L CB -1.311 40.752 42.059 0.008 0.000 0.890 199 L HN 0.309 nan 8.230 nan 0.000 0.432 200 A N -2.195 120.613 122.820 -0.020 0.000 1.898 200 A HA -0.156 4.164 4.320 0.000 0.000 0.216 200 A C 2.403 179.949 177.584 -0.064 0.000 1.181 200 A CA 1.796 53.816 52.037 -0.028 0.000 0.620 200 A CB -0.767 18.225 19.000 -0.014 0.000 0.819 200 A HN 0.487 nan 8.150 nan 0.000 0.442 201 S N 0.015 115.663 115.700 -0.086 0.000 2.368 201 S HA -0.071 4.399 4.470 0.000 0.000 0.225 201 S C 2.287 176.759 174.600 -0.212 0.000 1.030 201 S CA 1.262 59.361 58.200 -0.168 0.000 0.999 201 S CB -0.454 62.663 63.200 -0.139 0.000 0.844 201 S HN 0.792 nan 8.310 nan 0.000 0.459 202 A N 0.717 123.455 122.820 -0.136 0.000 1.969 202 A HA -0.045 4.275 4.320 0.000 0.000 0.218 202 A C 2.262 179.787 177.584 -0.098 0.000 1.169 202 A CA 1.803 53.766 52.037 -0.124 0.000 0.635 202 A CB -0.825 18.124 19.000 -0.085 0.000 0.810 202 A HN 0.471 nan 8.150 nan 0.000 0.445 203 S N -0.305 115.352 115.700 -0.072 0.000 2.371 203 S HA -0.174 4.296 4.470 0.000 0.000 0.224 203 S C 1.938 176.515 174.600 -0.037 0.000 1.029 203 S CA 1.437 59.613 58.200 -0.039 0.000 0.978 203 S CB -0.615 62.573 63.200 -0.019 0.000 0.833 203 S HN 0.751 nan 8.310 nan 0.000 0.466 204 N N -0.063 118.594 118.700 -0.072 0.000 2.120 204 N HA -0.130 4.610 4.740 0.000 0.000 0.188 204 N C 1.857 177.344 175.510 -0.038 0.000 1.024 204 N CA 1.289 54.314 53.050 -0.042 0.000 0.852 204 N CB -0.215 38.222 38.487 -0.084 0.000 1.003 204 N HN 0.326 nan 8.380 nan 0.000 0.424 205 L N 2.043 123.124 121.223 -0.238 0.000 2.017 205 L HA -0.146 4.194 4.340 0.000 0.000 0.208 205 L C 2.243 179.130 176.870 0.028 0.000 1.073 205 L CA 1.774 56.528 54.840 -0.143 0.000 0.745 205 L CB -0.749 41.162 42.059 -0.246 0.000 0.894 205 L HN 0.064 nan 8.230 nan 0.000 0.432 206 K N -1.198 119.199 120.400 -0.006 0.000 2.074 206 K HA -0.204 4.117 4.320 0.000 0.000 0.209 206 K C 1.586 178.214 176.600 0.047 0.000 1.048 206 K CA 2.035 58.335 56.287 0.021 0.000 0.926 206 K CB -0.232 32.273 32.500 0.008 0.000 0.713 206 K HN 0.639 nan 8.250 nan 0.000 0.444 207 T N -2.338 112.250 114.554 0.056 0.000 3.107 207 T HA 0.125 4.475 4.350 0.000 0.000 0.249 207 T C 0.626 175.377 174.700 0.085 0.000 1.096 207 T CA -0.393 61.744 62.100 0.061 0.000 1.012 207 T CB 0.486 69.384 68.868 0.050 0.000 0.977 207 T HN 0.009 nan 8.240 nan 0.000 0.527 208 S N 0.725 116.504 115.700 0.131 0.000 2.681 208 S HA 0.516 4.986 4.470 0.000 0.000 0.299 208 S C 1.302 175.966 174.600 0.106 0.000 1.113 208 S CA -0.208 58.080 58.200 0.147 0.000 1.013 208 S CB 1.602 64.983 63.200 0.301 0.000 1.076 208 S HN 0.421 nan 8.310 nan 0.000 0.534 209 S N 1.805 117.539 115.700 0.057 0.000 2.503 209 S HA 0.184 4.654 4.470 0.000 0.000 0.217 209 S C 0.534 175.151 174.600 0.029 0.000 0.999 209 S CA -0.186 58.037 58.200 0.038 0.000 0.914 209 S CB -0.286 62.922 63.200 0.013 0.000 0.782 209 S HN 0.758 nan 8.310 nan 0.000 0.520 210 Q N 2.726 122.523 119.800 -0.006 0.000 2.361 210 Q HA 0.245 4.586 4.340 0.000 0.000 0.276 210 Q C 0.279 176.346 176.000 0.112 0.000 1.022 210 Q CA -0.020 55.744 55.803 -0.065 0.000 0.898 210 Q CB 0.692 29.168 28.738 -0.437 0.000 1.246 210 Q HN 0.633 nan 8.270 nan 0.000 0.410 211 S N 1.700 117.458 115.700 0.096 0.000 2.632 211 S HA 0.225 4.695 4.470 0.000 0.000 0.267 211 S C -1.997 172.762 174.600 0.265 0.000 1.276 211 S CA -1.335 56.959 58.200 0.156 0.000 0.998 211 S CB 0.965 64.234 63.200 0.115 0.000 0.953 211 S HN 0.349 nan 8.310 nan 0.000 0.547 212 P HA -0.147 nan 4.420 nan 0.000 0.216 212 P C 1.306 178.644 177.300 0.064 0.000 1.153 212 P CA 1.406 64.566 63.100 0.100 0.000 0.858 212 P CB -0.129 31.523 31.700 -0.080 0.000 0.789 213 H N -0.764 118.365 119.070 0.098 0.000 2.423 213 H HA -0.079 4.477 4.556 0.000 0.000 0.297 213 H C 1.467 176.830 175.328 0.059 0.000 1.075 213 H CA 1.286 57.374 56.048 0.066 0.000 1.342 213 H CB -0.549 29.233 29.762 0.034 0.000 1.395 213 H HN 0.161 nan 8.280 nan 0.000 0.530 214 D N 0.224 120.713 120.400 0.148 0.000 2.097 214 D HA -0.128 4.512 4.640 0.000 0.000 0.195 214 D C 2.112 178.398 176.300 -0.023 0.000 0.989 214 D CA 0.715 54.726 54.000 0.018 0.000 0.827 214 D CB -0.557 40.196 40.800 -0.079 0.000 0.966 214 D HN 0.237 nan 8.370 nan 0.000 0.456 215 F N 0.952 120.911 119.950 0.016 0.000 2.134 215 F HA -0.093 4.434 4.527 0.000 0.000 0.299 215 F C 2.449 178.253 175.800 0.006 0.000 1.097 215 F CA 0.604 58.606 58.000 0.003 0.000 1.264 215 F CB -0.448 38.545 39.000 -0.013 0.000 1.001 215 F HN -0.082 nan 8.300 nan 0.000 0.479 216 I N -0.134 120.553 120.570 0.194 0.000 2.163 216 I HA -0.338 3.832 4.170 0.000 0.000 0.243 216 I C 2.100 178.279 176.117 0.104 0.000 1.085 216 I CA 1.479 62.851 61.300 0.120 0.000 1.347 216 I CB -0.500 37.551 38.000 0.084 0.000 1.044 216 I HN 0.055 nan 8.210 nan 0.000 0.408 217 D N 0.896 121.353 120.400 0.096 0.000 2.133 217 D HA -0.205 4.435 4.640 0.000 0.000 0.195 217 D C 2.220 178.542 176.300 0.038 0.000 0.997 217 D CA 1.746 55.781 54.000 0.058 0.000 0.840 217 D CB -0.208 40.615 40.800 0.038 0.000 0.947 217 D HN 0.408 nan 8.370 nan 0.000 0.452 218 A N 0.168 123.006 122.820 0.030 0.000 1.930 218 A HA -0.080 4.240 4.320 0.000 0.000 0.217 218 A C 2.342 179.954 177.584 0.046 0.000 1.175 218 A CA 0.766 52.814 52.037 0.018 0.000 0.627 218 A CB -0.477 18.512 19.000 -0.019 0.000 0.815 218 A HN 0.216 nan 8.150 nan 0.000 0.443 219 I N -0.769 119.846 120.570 0.074 0.000 2.584 219 I HA -0.113 4.057 4.170 0.000 0.000 0.255 219 I C 0.356 176.504 176.117 0.051 0.000 1.145 219 I CA 0.143 61.486 61.300 0.071 0.000 1.462 219 I CB -0.082 37.972 38.000 0.090 0.000 1.102 219 I HN 0.148 nan 8.210 nan 0.000 0.433 220 C N 2.796 122.125 119.300 0.050 0.000 2.365 220 C HA 0.180 4.640 4.460 0.000 0.000 0.412 220 C C 1.046 176.054 174.990 0.030 0.000 1.023 220 C CA -0.780 58.263 59.018 0.040 0.000 1.287 220 C CB -2.135 25.633 27.740 0.045 0.000 1.675 220 C HN 0.285 nan 8.230 nan 0.000 0.520 221 S N 4.501 120.217 115.700 0.026 0.000 2.563 221 S HA 0.083 4.553 4.470 0.000 0.000 0.294 221 S C -2.111 172.499 174.600 0.017 0.000 1.279 221 S CA -0.401 57.810 58.200 0.020 0.000 1.069 221 S CB -0.094 63.116 63.200 0.018 0.000 0.828 221 S HN 0.512 nan 8.310 nan 0.000 0.497 222 P HA 0.209 nan 4.420 nan 0.000 0.264 222 P C 0.999 178.305 177.300 0.011 0.000 1.193 222 P CA 0.673 63.781 63.100 0.012 0.000 0.763 222 P CB 0.113 31.818 31.700 0.009 0.000 0.810 223 G N 2.004 110.811 108.800 0.011 0.000 2.168 223 G HA2 -0.183 3.777 3.960 0.000 0.000 0.263 223 G HA3 -0.183 3.777 3.960 0.000 0.000 0.263 223 G C 0.636 175.543 174.900 0.011 0.000 0.977 223 G CA 0.065 45.171 45.100 0.010 0.000 0.659 223 G HN 0.886 nan 8.290 nan 0.000 0.533 224 G N -1.239 107.569 108.800 0.013 0.000 2.531 224 G HA2 0.592 4.552 3.960 0.000 0.000 0.281 224 G HA3 0.592 4.552 3.960 0.000 0.000 0.281 224 G C 1.279 176.187 174.900 0.014 0.000 1.382 224 G CA 0.994 46.103 45.100 0.014 0.000 1.045 224 G HN 1.040 nan 8.290 nan 0.000 0.533 225 T N -3.556 111.007 114.554 0.015 0.000 2.894 225 T HA -0.063 4.287 4.350 0.000 0.000 0.258 225 T C 2.206 176.917 174.700 0.017 0.000 1.043 225 T CA 1.948 64.057 62.100 0.014 0.000 1.141 225 T CB -0.686 68.189 68.868 0.011 0.000 0.873 225 T HN 0.297 nan 8.240 nan 0.000 0.449 226 T N 2.248 116.815 114.554 0.022 0.000 2.746 226 T HA 0.002 4.352 4.350 0.000 0.000 0.267 226 T C 1.801 176.519 174.700 0.030 0.000 1.039 226 T CA 1.343 63.460 62.100 0.028 0.000 1.142 226 T CB -0.499 68.389 68.868 0.034 0.000 0.866 226 T HN 0.308 nan 8.240 nan 0.000 0.444 227 I N 1.560 122.147 120.570 0.029 0.000 2.315 227 I HA 0.012 4.182 4.170 0.000 0.000 0.248 227 I C 2.483 178.615 176.117 0.025 0.000 1.117 227 I CA 0.783 62.101 61.300 0.030 0.000 1.404 227 I CB -0.736 37.280 38.000 0.027 0.000 1.071 227 I HN 0.177 nan 8.210 nan 0.000 0.419 228 A N 0.255 123.087 122.820 0.020 0.000 1.892 228 A HA -0.143 4.177 4.320 0.000 0.000 0.218 228 A C 2.412 180.007 177.584 0.019 0.000 1.188 228 A CA 1.907 53.954 52.037 0.017 0.000 0.631 228 A CB -1.721 17.287 19.000 0.013 0.000 0.822 228 A HN 0.501 nan 8.150 nan 0.000 0.447 229 G N -0.930 107.882 108.800 0.021 0.000 2.408 229 G HA2 0.013 3.973 3.960 0.000 0.000 0.215 229 G HA3 0.013 3.973 3.960 0.000 0.000 0.215 229 G C 1.479 176.397 174.900 0.031 0.000 1.156 229 G CA 0.914 46.028 45.100 0.022 0.000 0.793 229 G HN 0.414 nan 8.290 nan 0.000 0.535 230 L N 0.245 121.489 121.223 0.036 0.000 2.046 230 L HA 0.030 4.370 4.340 0.000 0.000 0.208 230 L C 2.717 179.612 176.870 0.040 0.000 1.077 230 L CA 1.440 56.306 54.840 0.044 0.000 0.747 230 L CB -0.184 41.905 42.059 0.049 0.000 0.896 230 L HN 0.070 nan 8.230 nan 0.000 0.432 231 M N -1.043 118.577 119.600 0.033 0.000 2.229 231 M HA -0.176 4.304 4.480 0.000 0.000 0.264 231 M C 2.190 178.504 176.300 0.024 0.000 1.063 231 M CA 1.285 56.602 55.300 0.028 0.000 1.114 231 M CB -1.029 31.584 32.600 0.022 0.000 1.387 231 M HN 0.292 nan 8.290 nan 0.000 0.420 232 E N 0.703 120.917 120.200 0.023 0.000 2.077 232 E HA -0.117 4.233 4.350 0.000 0.000 0.193 232 E C 2.017 178.632 176.600 0.025 0.000 0.989 232 E CA 1.229 57.641 56.400 0.020 0.000 0.800 232 E CB -0.354 29.356 29.700 0.016 0.000 0.746 232 E HN 0.495 nan 8.360 nan 0.000 0.452 233 L N 0.560 121.803 121.223 0.034 0.000 2.079 233 L HA -0.177 4.163 4.340 0.000 0.000 0.210 233 L C 2.410 179.301 176.870 0.035 0.000 1.081 233 L CA 1.215 56.081 54.840 0.043 0.000 0.752 233 L CB -0.461 41.633 42.059 0.059 0.000 0.896 233 L HN 0.169 nan 8.230 nan 0.000 0.433 234 E N -0.026 120.194 120.200 0.033 0.000 2.047 234 E HA -0.211 4.140 4.350 0.000 0.000 0.191 234 E C 2.176 178.788 176.600 0.019 0.000 0.987 234 E CA 0.883 57.299 56.400 0.028 0.000 0.799 234 E CB -0.192 29.526 29.700 0.030 0.000 0.752 234 E HN 0.373 nan 8.360 nan 0.000 0.449 235 R N 0.528 121.038 120.500 0.018 0.000 2.091 235 R HA -0.070 4.270 4.340 0.000 0.000 0.238 235 R C 2.123 178.429 176.300 0.011 0.000 1.136 235 R CA 1.065 57.172 56.100 0.013 0.000 0.959 235 R CB -0.110 30.197 30.300 0.012 0.000 0.856 235 R HN 0.129 nan 8.270 nan 0.000 0.437 236 L N -0.614 120.617 121.223 0.014 0.000 2.607 236 L HA 0.259 4.599 4.340 0.000 0.000 0.228 236 L C 0.757 177.634 176.870 0.011 0.000 1.123 236 L CA 0.356 55.203 54.840 0.012 0.000 0.890 236 L CB 0.716 42.783 42.059 0.014 0.000 1.103 236 L HN 0.570 nan 8.230 nan 0.000 0.468 237 G N 0.796 109.603 108.800 0.012 0.000 2.204 237 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 237 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 237 G C 0.662 175.566 174.900 0.006 0.000 1.062 237 G CA 0.399 45.503 45.100 0.007 0.000 0.798 237 G HN 0.278 nan 8.290 nan 0.000 0.496 238 L N 0.172 121.405 121.223 0.018 0.000 1.997 238 L HA -0.086 4.254 4.340 0.000 0.000 0.216 238 L C 2.811 179.674 176.870 -0.011 0.000 1.074 238 L CA 3.543 58.395 54.840 0.019 0.000 0.763 238 L CB -0.722 41.364 42.059 0.045 0.000 0.890 238 L HN 0.359 nan 8.230 nan 0.000 0.434 239 T N -0.183 114.365 114.554 -0.011 0.000 2.708 239 T HA -0.153 4.197 4.350 0.000 0.000 0.266 239 T C 1.909 176.591 174.700 -0.030 0.000 1.037 239 T CA 1.393 63.479 62.100 -0.024 0.000 1.146 239 T CB -0.666 68.202 68.868 -0.001 0.000 0.865 239 T HN 0.557 nan 8.240 nan 0.000 0.435 240 A N 1.233 124.041 122.820 -0.020 0.000 1.940 240 A HA -0.160 4.161 4.320 0.000 0.000 0.219 240 A C 2.552 180.113 177.584 -0.038 0.000 1.176 240 A CA 2.177 54.200 52.037 -0.025 0.000 0.631 240 A CB -1.308 17.683 19.000 -0.016 0.000 0.814 240 A HN 0.471 nan 8.150 nan 0.000 0.446 241 T N -0.463 114.068 114.554 -0.038 0.000 2.708 241 T HA -0.108 4.242 4.350 0.000 0.000 0.266 241 T C 1.898 176.545 174.700 -0.088 0.000 1.037 241 T CA 1.610 63.678 62.100 -0.053 0.000 1.146 241 T CB -0.392 68.456 68.868 -0.034 0.000 0.865 241 T HN 0.172 nan 8.240 nan 0.000 0.435 242 V N 1.150 121.010 119.914 -0.091 0.000 2.343 242 V HA -0.155 3.965 4.120 0.000 0.000 0.247 242 V C 2.676 178.698 176.094 -0.120 0.000 1.051 242 V CA 1.986 64.210 62.300 -0.127 0.000 1.036 242 V CB -0.762 30.991 31.823 -0.118 0.000 0.654 242 V HN 0.482 nan 8.190 nan 0.000 0.451 243 S N -0.815 114.835 115.700 -0.083 0.000 2.368 243 S HA -0.194 4.276 4.470 0.000 0.000 0.224 243 S C 2.309 176.868 174.600 -0.068 0.000 1.029 243 S CA 1.916 60.076 58.200 -0.066 0.000 0.988 243 S CB -0.313 62.859 63.200 -0.045 0.000 0.838 243 S HN 0.573 nan 8.310 nan 0.000 0.462 244 S N 0.619 116.278 115.700 -0.070 0.000 2.383 244 S HA 0.048 4.518 4.470 0.000 0.000 0.227 244 S C 2.060 176.605 174.600 -0.091 0.000 1.026 244 S CA 1.288 59.449 58.200 -0.066 0.000 0.981 244 S CB -0.682 62.485 63.200 -0.055 0.000 0.818 244 S HN 0.662 nan 8.310 nan 0.000 0.472 245 A N 1.864 124.597 122.820 -0.145 0.000 1.933 245 A HA 0.004 4.325 4.320 0.000 0.000 0.218 245 A C 2.085 179.553 177.584 -0.192 0.000 1.175 245 A CA 1.365 53.264 52.037 -0.231 0.000 0.628 245 A CB -0.630 18.121 19.000 -0.416 0.000 0.814 245 A HN 0.568 nan 8.150 nan 0.000 0.444 246 I N 0.404 120.891 120.570 -0.138 0.000 2.202 246 I HA -0.194 3.976 4.170 0.000 0.000 0.242 246 I C 1.848 177.950 176.117 -0.024 0.000 1.091 246 I CA 1.639 62.910 61.300 -0.050 0.000 1.368 246 I CB -1.493 36.483 38.000 -0.039 0.000 1.058 246 I HN 0.276 nan 8.210 nan 0.000 0.410 247 D N 1.102 121.481 120.400 -0.035 0.000 2.133 247 D HA -0.187 4.453 4.640 0.000 0.000 0.195 247 D C 2.169 178.461 176.300 -0.013 0.000 0.997 247 D CA 1.141 55.128 54.000 -0.021 0.000 0.840 247 D CB -0.131 40.654 40.800 -0.024 0.000 0.947 247 D HN 0.190 nan 8.370 nan 0.000 0.452 248 K N 0.121 120.506 120.400 -0.025 0.000 2.097 248 K HA -0.023 4.297 4.320 0.000 0.000 0.205 248 K C 2.153 178.759 176.600 0.010 0.000 1.050 248 K CA 0.783 57.062 56.287 -0.014 0.000 0.938 248 K CB -0.721 31.761 32.500 -0.030 0.000 0.718 248 K HN 0.189 nan 8.250 nan 0.000 0.442 249 T N 2.088 116.656 114.554 0.025 0.000 2.708 249 T HA -0.081 4.269 4.350 0.000 0.000 0.266 249 T C 2.099 176.827 174.700 0.048 0.000 1.037 249 T CA 1.165 63.307 62.100 0.070 0.000 1.146 249 T CB -0.170 68.780 68.868 0.137 0.000 0.865 249 T HN 0.129 nan 8.240 nan 0.000 0.435 250 I N 1.302 121.892 120.570 0.034 0.000 2.202 250 I HA -0.158 4.012 4.170 0.000 0.000 0.242 250 I C 2.377 178.509 176.117 0.025 0.000 1.091 250 I CA 1.146 62.464 61.300 0.030 0.000 1.368 250 I CB -0.440 37.573 38.000 0.022 0.000 1.058 250 I HN 0.129 nan 8.210 nan 0.000 0.410 251 D N 1.071 121.481 120.400 0.016 0.000 2.116 251 D HA -0.254 4.386 4.640 0.000 0.000 0.193 251 D C 2.042 178.352 176.300 0.016 0.000 0.998 251 D CA 1.506 55.514 54.000 0.013 0.000 0.836 251 D CB -0.244 40.560 40.800 0.007 0.000 0.951 251 D HN 0.154 nan 8.370 nan 0.000 0.449 252 K N 1.050 121.462 120.400 0.020 0.000 2.025 252 K HA -0.015 4.305 4.320 0.000 0.000 0.207 252 K C 1.908 178.520 176.600 0.020 0.000 1.049 252 K CA 1.471 57.771 56.287 0.021 0.000 0.933 252 K CB -0.562 31.954 32.500 0.027 0.000 0.714 252 K HN 0.022 nan 8.250 nan 0.000 0.438 253 A N 1.147 123.983 122.820 0.027 0.000 1.917 253 A HA -0.245 4.075 4.320 0.000 0.000 0.219 253 A C 1.957 179.553 177.584 0.020 0.000 1.182 253 A CA 2.102 54.156 52.037 0.028 0.000 0.633 253 A CB -0.517 18.510 19.000 0.044 0.000 0.819 253 A HN 0.398 nan 8.150 nan 0.000 0.448 254 K N 0.045 120.457 120.400 0.021 0.000 2.057 254 K HA -0.117 4.203 4.320 0.000 0.000 0.206 254 K C 2.382 178.986 176.600 0.008 0.000 1.050 254 K CA 1.642 57.937 56.287 0.014 0.000 0.935 254 K CB -0.267 32.242 32.500 0.015 0.000 0.715 254 K HN 0.664 nan 8.250 nan 0.000 0.439 255 S N 0.869 116.574 115.700 0.009 0.000 2.453 255 S HA -0.007 4.463 4.470 0.000 0.000 0.231 255 S C 1.199 175.803 174.600 0.006 0.000 1.005 255 S CA 0.067 58.272 58.200 0.008 0.000 0.949 255 S CB -0.386 62.819 63.200 0.009 0.000 0.774 255 S HN 0.070 nan 8.310 nan 0.000 0.510 256 L N 0.000 121.224 121.223 0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 256 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502