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 2vuu_1_D DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.005 176.000 0.009 0.000 1.003 3 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 4 Q N 1.539 121.335 119.800 -0.007 0.000 2.382 4 Q HA 0.342 4.682 4.340 -0.000 0.000 0.229 4 Q C -0.533 175.466 176.000 -0.002 0.000 1.006 4 Q CA -0.081 55.708 55.803 -0.024 0.000 0.916 4 Q CB 0.487 29.196 28.738 -0.048 0.000 1.235 4 Q HN 0.097 nan 8.270 nan 0.000 0.512 5 K N 1.747 122.122 120.400 -0.042 0.000 2.276 5 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 5 K C 0.257 176.938 176.600 0.135 0.000 1.044 5 K CA -0.224 56.031 56.287 -0.054 0.000 0.944 5 K CB 0.854 33.178 32.500 -0.293 0.000 1.012 5 K HN 0.357 nan 8.250 nan 0.000 0.472 6 K N 1.025 121.659 120.400 0.390 0.000 2.502 6 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 6 K C -0.003 176.781 176.600 0.307 0.000 1.043 6 K CA -0.676 55.787 56.287 0.293 0.000 0.999 6 K CB 0.681 33.299 32.500 0.196 0.000 1.343 6 K HN 0.355 nan 8.250 nan 0.000 0.513 7 T N 1.605 116.342 114.554 0.306 0.000 2.771 7 T HA 0.476 4.826 4.350 -0.000 0.000 0.281 7 T C 0.115 174.815 174.700 -0.000 0.000 0.982 7 T CA -0.526 61.638 62.100 0.105 0.000 0.978 7 T CB 0.341 69.187 68.868 -0.038 0.000 0.930 7 T HN 0.269 nan 8.240 nan 0.000 0.447 8 I N 2.639 123.206 120.570 -0.006 0.000 2.378 8 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 8 I C 0.355 176.471 176.117 -0.002 0.000 0.992 8 I CA -1.111 60.151 61.300 -0.063 0.000 1.154 8 I CB 1.504 39.443 38.000 -0.101 0.000 1.315 8 I HN 0.603 nan 8.210 nan 0.000 0.448 9 A N 6.706 129.526 122.820 -0.000 0.000 2.301 9 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 9 A C -0.511 177.054 177.584 -0.032 0.000 1.185 9 A CA -0.366 51.639 52.037 -0.052 0.000 0.830 9 A CB 0.873 19.772 19.000 -0.167 0.000 1.112 9 A HN 0.494 nan 8.150 nan 0.000 0.508 10 V N 2.601 122.488 119.914 -0.045 0.000 2.971 10 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 10 V C -0.103 175.951 176.094 -0.067 0.000 1.130 10 V CA -0.502 61.774 62.300 -0.040 0.000 0.964 10 V CB 1.784 33.627 31.823 0.033 0.000 1.029 10 V HN 1.171 nan 8.190 nan 0.000 0.427 11 V N 0.119 119.972 119.914 -0.101 0.000 3.103 11 V HA 0.651 4.771 4.120 -0.000 0.000 0.318 11 V C 0.562 176.619 176.094 -0.061 0.000 1.114 11 V CA -0.277 61.986 62.300 -0.061 0.000 1.020 11 V CB 1.490 33.285 31.823 -0.046 0.000 1.085 11 V HN 1.076 nan 8.190 nan 0.000 0.446 12 N N -0.166 118.526 118.700 -0.013 0.000 2.735 12 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 12 N C 1.254 176.769 175.510 0.009 0.000 1.083 12 N CA 0.589 53.640 53.050 0.001 0.000 0.703 12 N CB -0.597 37.873 38.487 -0.029 0.000 1.005 12 N HN 1.412 nan 8.380 nan 0.000 0.550 13 A N -0.298 122.532 122.820 0.018 0.000 2.009 13 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 13 A C 2.201 179.809 177.584 0.039 0.000 1.175 13 A CA 2.455 54.508 52.037 0.026 0.000 0.651 13 A CB -0.948 18.064 19.000 0.021 0.000 0.815 13 A HN 0.811 nan 8.150 nan 0.000 0.459 14 T N -2.597 111.988 114.554 0.051 0.000 3.088 14 T HA 0.323 4.673 4.350 -0.000 0.000 0.259 14 T C 1.083 175.824 174.700 0.067 0.000 1.122 14 T CA 0.389 62.525 62.100 0.060 0.000 1.095 14 T CB -0.512 68.403 68.868 0.079 0.000 0.930 14 T HN 0.573 nan 8.240 nan 0.000 0.508 15 G N 0.905 109.744 108.800 0.064 0.000 2.614 15 G HA2 0.283 4.243 3.960 -0.000 0.000 0.239 15 G HA3 0.283 4.243 3.960 -0.000 0.000 0.239 15 G C 0.666 175.615 174.900 0.081 0.000 1.240 15 G CA -0.739 44.407 45.100 0.078 0.000 0.842 15 G HN 0.240 nan 8.290 nan 0.000 0.584 16 R N -0.061 120.495 120.500 0.093 0.000 2.091 16 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 16 R C 2.876 179.183 176.300 0.011 0.000 1.136 16 R CA 2.158 58.272 56.100 0.023 0.000 0.959 16 R CB -0.235 30.023 30.300 -0.071 0.000 0.856 16 R HN 0.748 nan 8.270 nan 0.000 0.437 17 Q N -0.456 119.391 119.800 0.079 0.000 1.967 17 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 17 Q C 2.303 178.464 176.000 0.270 0.000 0.985 17 Q CA 1.614 57.524 55.803 0.179 0.000 0.839 17 Q CB -0.315 28.630 28.738 0.344 0.000 0.906 17 Q HN 0.405 nan 8.270 nan 0.000 0.423 18 A N 1.452 124.425 122.820 0.254 0.000 1.859 18 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 18 A C 2.393 180.059 177.584 0.137 0.000 1.198 18 A CA 2.078 54.248 52.037 0.222 0.000 0.629 18 A CB -1.229 17.809 19.000 0.064 0.000 0.830 18 A HN 0.446 nan 8.150 nan 0.000 0.446 19 A N -0.802 122.067 122.820 0.081 0.000 1.927 19 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 19 A C 2.494 180.097 177.584 0.030 0.000 1.185 19 A CA 2.637 54.703 52.037 0.048 0.000 0.639 19 A CB -1.182 17.841 19.000 0.038 0.000 0.820 19 A HN 0.693 nan 8.150 nan 0.000 0.451 20 S N -0.656 115.057 115.700 0.022 0.000 2.351 20 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 20 S C 1.975 176.555 174.600 -0.033 0.000 1.035 20 S CA 1.793 59.980 58.200 -0.021 0.000 1.031 20 S CB -0.587 62.587 63.200 -0.043 0.000 0.928 20 S HN 0.724 nan 8.310 nan 0.000 0.433 21 L N 1.997 123.215 121.223 -0.008 0.000 1.971 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 21 L C 2.179 179.062 176.870 0.023 0.000 1.072 21 L CA 2.086 56.918 54.840 -0.013 0.000 0.758 21 L CB -0.965 41.130 42.059 0.060 0.000 0.889 21 L HN 0.520 nan 8.230 nan 0.000 0.433 22 I N -0.586 120.017 120.570 0.055 0.000 2.113 22 I HA -0.396 3.774 4.170 -0.000 0.000 0.242 22 I C 2.755 178.884 176.117 0.020 0.000 1.064 22 I CA 1.887 63.213 61.300 0.045 0.000 1.320 22 I CB -0.503 37.521 38.000 0.041 0.000 1.028 22 I HN 0.350 nan 8.210 nan 0.000 0.406 23 R N 0.272 120.773 120.500 0.002 0.000 2.094 23 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 23 R C 2.295 178.584 176.300 -0.019 0.000 1.137 23 R CA 1.731 57.823 56.100 -0.014 0.000 0.943 23 R CB -0.783 29.502 30.300 -0.026 0.000 0.850 23 R HN 0.246 nan 8.270 nan 0.000 0.433 24 V N 1.153 121.046 119.914 -0.036 0.000 2.295 24 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 24 V C 2.539 178.646 176.094 0.021 0.000 1.049 24 V CA 2.023 64.294 62.300 -0.048 0.000 1.024 24 V CB -0.854 30.901 31.823 -0.113 0.000 0.648 24 V HN 0.453 nan 8.190 nan 0.000 0.447 25 A N 0.022 122.878 122.820 0.061 0.000 1.883 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 25 A C 2.442 180.134 177.584 0.180 0.000 1.186 25 A CA 2.401 54.545 52.037 0.178 0.000 0.624 25 A CB -0.953 18.116 19.000 0.115 0.000 0.822 25 A HN 0.593 nan 8.150 nan 0.000 0.444 26 A N -0.192 122.680 122.820 0.087 0.000 1.877 26 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 26 A C 2.524 180.118 177.584 0.017 0.000 1.186 26 A CA 2.274 54.338 52.037 0.045 0.000 0.620 26 A CB -1.132 17.870 19.000 0.002 0.000 0.822 26 A HN 1.191 nan 8.150 nan 0.000 0.443 27 A N -0.187 122.637 122.820 0.007 0.000 1.978 27 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 27 A C 2.112 179.684 177.584 -0.019 0.000 1.170 27 A CA 2.146 54.176 52.037 -0.012 0.000 0.636 27 A CB -1.023 17.964 19.000 -0.021 0.000 0.810 27 A HN 1.194 nan 8.150 nan 0.000 0.448 28 V N -4.487 115.419 119.914 -0.013 0.000 3.608 28 V HA 0.543 4.663 4.120 -0.000 0.000 0.269 28 V C 1.343 177.358 176.094 -0.131 0.000 1.245 28 V CA 0.907 63.175 62.300 -0.055 0.000 1.138 28 V CB -0.503 31.302 31.823 -0.031 0.000 0.841 28 V HN 1.392 nan 8.190 nan 0.000 0.451 29 G N -0.680 108.059 108.800 -0.102 0.000 2.205 29 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.180 29 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.180 29 G C -0.042 174.813 174.900 -0.075 0.000 1.004 29 G CA 0.012 45.053 45.100 -0.100 0.000 0.670 29 G HN 0.644 nan 8.290 nan 0.000 0.496 30 H N 0.167 119.297 119.070 0.100 0.000 2.505 30 H HA 0.542 5.098 4.556 -0.000 0.000 0.355 30 H C -0.066 175.398 175.328 0.228 0.000 1.179 30 H CA 0.067 56.199 56.048 0.140 0.000 1.343 30 H CB 0.822 30.626 29.762 0.070 0.000 1.501 30 H HN 0.270 nan 8.280 nan 0.000 0.569 31 H N -0.090 119.071 119.070 0.153 0.000 2.463 31 H HA 0.351 4.907 4.556 0.000 0.000 0.332 31 H C -0.508 174.857 175.328 0.061 0.000 1.127 31 H CA -0.485 55.610 56.048 0.078 0.000 1.238 31 H CB 1.100 30.899 29.762 0.063 0.000 1.478 31 H HN 0.136 nan 8.280 nan 0.000 0.499 32 V N 4.374 124.342 119.914 0.091 0.000 2.483 32 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 32 V C -0.279 175.834 176.094 0.031 0.000 1.027 32 V CA -0.832 61.502 62.300 0.056 0.000 0.855 32 V CB 1.515 33.358 31.823 0.034 0.000 0.995 32 V HN 0.691 nan 8.190 nan 0.000 0.424 33 R N 3.441 123.977 120.500 0.061 0.000 2.239 33 R HA 0.786 5.126 4.340 -0.000 0.000 0.332 33 R C -0.326 176.038 176.300 0.107 0.000 0.988 33 R CA -0.184 55.991 56.100 0.125 0.000 0.859 33 R CB 1.737 32.166 30.300 0.215 0.000 1.148 33 R HN 0.790 nan 8.270 nan 0.000 0.482 34 A N 2.438 125.302 122.820 0.074 0.000 2.350 34 A HA 0.350 4.670 4.320 -0.000 0.000 0.324 34 A C -0.999 176.661 177.584 0.127 0.000 1.118 34 A CA -0.689 51.386 52.037 0.063 0.000 0.783 34 A CB 1.702 20.707 19.000 0.009 0.000 1.236 34 A HN 0.515 nan 8.150 nan 0.000 0.457 35 Q N 1.377 121.234 119.800 0.095 0.000 2.271 35 Q HA 0.580 4.920 4.340 -0.000 0.000 0.258 35 Q C -1.198 174.843 176.000 0.069 0.000 0.936 35 Q CA -0.407 55.461 55.803 0.109 0.000 0.909 35 Q CB 1.515 30.286 28.738 0.054 0.000 1.253 35 Q HN 1.051 nan 8.270 nan 0.000 0.440 36 V N 1.755 121.714 119.914 0.074 0.000 2.789 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 36 V C 0.671 176.813 176.094 0.080 0.000 1.073 36 V CA -0.429 61.910 62.300 0.064 0.000 0.921 36 V CB 1.321 33.154 31.823 0.016 0.000 1.009 36 V HN 1.027 nan 8.190 nan 0.000 0.426 37 H N 2.524 121.607 119.070 0.021 0.000 2.428 37 H HA 0.310 4.866 4.556 -0.000 0.000 0.296 37 H C 0.792 176.132 175.328 0.020 0.000 1.062 37 H CA 1.173 57.234 56.048 0.021 0.000 1.350 37 H CB 0.246 30.019 29.762 0.018 0.000 1.403 37 H HN 1.054 nan 8.280 nan 0.000 0.533 38 S N -0.955 114.384 115.700 -0.602 0.000 2.537 38 S HA 0.277 4.747 4.470 -0.000 0.000 0.270 38 S C 0.044 174.506 174.600 -0.230 0.000 1.142 38 S CA -0.866 57.040 58.200 -0.491 0.000 0.870 38 S CB 1.281 64.044 63.200 -0.729 0.000 1.112 38 S HN 0.243 nan 8.310 nan 0.000 0.466 39 L N 0.566 121.704 121.223 -0.142 0.000 2.558 39 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 39 L C 0.505 177.336 176.870 -0.064 0.000 1.128 39 L CA 0.323 55.114 54.840 -0.083 0.000 0.868 39 L CB -0.245 41.776 42.059 -0.064 0.000 1.006 39 L HN 0.588 nan 8.230 nan 0.000 0.454 40 K N 1.132 121.486 120.400 -0.077 0.000 2.349 40 K HA 0.500 4.820 4.320 -0.000 0.000 0.288 40 K C 0.186 176.774 176.600 -0.019 0.000 1.058 40 K CA 0.124 56.387 56.287 -0.040 0.000 0.953 40 K CB 0.842 33.320 32.500 -0.036 0.000 0.997 40 K HN 0.117 nan 8.250 nan 0.000 0.477 41 G N 1.496 110.297 108.800 0.002 0.000 2.307 41 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.348 41 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.348 41 G C -0.095 174.817 174.900 0.020 0.000 1.603 41 G CA -0.905 44.209 45.100 0.023 0.000 0.961 41 G HN 0.577 nan 8.290 nan 0.000 0.686 42 L N 1.271 122.512 121.223 0.031 0.000 1.956 42 L HA -0.104 4.236 4.340 -0.000 0.000 0.216 42 L C 2.783 179.666 176.870 0.022 0.000 1.073 42 L CA 1.621 56.477 54.840 0.026 0.000 0.762 42 L CB -0.307 41.774 42.059 0.037 0.000 0.889 42 L HN 0.666 nan 8.230 nan 0.000 0.433 43 I N 0.454 121.043 120.570 0.032 0.000 2.163 43 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 43 I C 2.943 179.069 176.117 0.015 0.000 1.085 43 I CA 1.624 62.941 61.300 0.028 0.000 1.347 43 I CB -1.826 36.200 38.000 0.042 0.000 1.044 43 I HN 0.426 nan 8.210 nan 0.000 0.408 44 A N 0.666 123.494 122.820 0.014 0.000 1.892 44 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 44 A C 2.245 179.819 177.584 -0.016 0.000 1.188 44 A CA 1.969 54.003 52.037 -0.004 0.000 0.631 44 A CB -0.742 18.249 19.000 -0.014 0.000 0.822 44 A HN 0.532 nan 8.150 nan 0.000 0.447 45 E N -0.821 119.371 120.200 -0.012 0.000 2.110 45 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 45 E C 2.079 178.669 176.600 -0.018 0.000 0.988 45 E CA 1.146 57.535 56.400 -0.017 0.000 0.804 45 E CB -0.184 29.509 29.700 -0.012 0.000 0.745 45 E HN 0.855 nan 8.360 nan 0.000 0.458 46 E N 1.259 121.453 120.200 -0.010 0.000 2.038 46 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 46 E C 2.138 178.728 176.600 -0.018 0.000 1.000 46 E CA 1.081 57.474 56.400 -0.010 0.000 0.803 46 E CB -0.074 29.626 29.700 -0.001 0.000 0.750 46 E HN 0.200 nan 8.360 nan 0.000 0.448 47 L N 0.391 121.603 121.223 -0.018 0.000 2.141 47 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 47 L C 2.877 179.720 176.870 -0.044 0.000 1.094 47 L CA 1.282 56.106 54.840 -0.026 0.000 0.763 47 L CB -0.476 41.572 42.059 -0.020 0.000 0.908 47 L HN 0.289 nan 8.230 nan 0.000 0.437 48 Q N 0.265 120.037 119.800 -0.047 0.000 2.226 48 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 48 Q C 2.242 178.207 176.000 -0.058 0.000 0.975 48 Q CA 1.462 57.227 55.803 -0.062 0.000 0.866 48 Q CB 0.041 28.745 28.738 -0.057 0.000 0.915 48 Q HN 0.521 nan 8.270 nan 0.000 0.440 49 A N 0.729 123.522 122.820 -0.045 0.000 1.840 49 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 49 A C 0.917 178.473 177.584 -0.046 0.000 1.198 49 A CA 0.392 52.404 52.037 -0.041 0.000 0.608 49 A CB -0.577 18.404 19.000 -0.031 0.000 0.839 49 A HN 0.406 nan 8.150 nan 0.000 0.443 50 I N 1.530 122.074 120.570 -0.044 0.000 3.085 50 I HA -0.104 4.066 4.170 -0.000 0.000 0.302 50 I C -1.341 174.737 176.117 -0.065 0.000 1.234 50 I CA -0.655 60.617 61.300 -0.047 0.000 1.396 50 I CB 0.175 38.151 38.000 -0.040 0.000 1.385 50 I HN 0.196 nan 8.210 nan 0.000 0.533 51 P HA -0.258 nan 4.420 nan 0.000 0.216 51 P C 0.321 177.545 177.300 -0.128 0.000 1.151 51 P CA 1.846 64.896 63.100 -0.084 0.000 0.953 51 P CB -0.006 31.652 31.700 -0.070 0.000 0.789 52 N N -1.436 117.166 118.700 -0.164 0.000 2.375 52 N HA 0.146 4.886 4.740 -0.000 0.000 0.220 52 N C -0.891 174.487 175.510 -0.220 0.000 1.170 52 N CA -0.248 52.626 53.050 -0.293 0.000 0.833 52 N CB -0.053 38.175 38.487 -0.433 0.000 1.069 52 N HN -0.020 nan 8.380 nan 0.000 0.479 53 V N 0.566 120.393 119.914 -0.145 0.000 2.417 53 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 53 V C 0.144 176.148 176.094 -0.149 0.000 1.024 53 V CA -0.558 61.673 62.300 -0.114 0.000 0.861 53 V CB 1.718 33.492 31.823 -0.082 0.000 0.985 53 V HN 0.065 nan 8.190 nan 0.000 0.436 54 T N 6.403 120.849 114.554 -0.180 0.000 2.786 54 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 54 T C -0.653 173.768 174.700 -0.465 0.000 0.992 54 T CA -0.373 61.536 62.100 -0.318 0.000 0.954 54 T CB 1.152 69.821 68.868 -0.332 0.000 0.934 54 T HN 0.195 nan 8.240 nan 0.000 0.440 55 L N 3.376 124.309 121.223 -0.483 0.000 2.325 55 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 55 L C -0.828 175.684 176.870 -0.597 0.000 1.023 55 L CA -0.526 54.066 54.840 -0.413 0.000 0.811 55 L CB 0.719 42.661 42.059 -0.196 0.000 1.249 55 L HN 0.571 nan 8.230 nan 0.000 0.431 56 F N 1.500 121.428 119.950 -0.036 0.000 2.445 56 F HA 0.429 4.956 4.527 0.000 0.000 0.348 56 F C 0.271 176.053 175.800 -0.029 0.000 1.125 56 F CA -0.658 57.322 58.000 -0.034 0.000 0.983 56 F CB 1.367 40.342 39.000 -0.043 0.000 1.198 56 F HN 0.401 nan 8.300 nan 0.000 0.436 57 Q N 2.839 122.708 119.800 0.115 0.000 2.296 57 Q HA 0.674 5.014 4.340 -0.000 0.000 0.257 57 Q C -0.245 175.794 176.000 0.065 0.000 0.942 57 Q CA -0.265 55.570 55.803 0.053 0.000 0.939 57 Q CB 1.247 29.985 28.738 -0.001 0.000 1.198 57 Q HN 0.964 nan 8.270 nan 0.000 0.429 58 G N 3.735 112.573 108.800 0.063 0.000 2.316 58 G HA2 0.242 4.202 3.960 -0.000 0.000 0.296 58 G HA3 0.242 4.202 3.960 -0.000 0.000 0.296 58 G C -3.250 171.692 174.900 0.070 0.000 1.399 58 G CA -0.853 44.282 45.100 0.058 0.000 0.833 58 G HN 0.523 nan 8.290 nan 0.000 0.565 59 P HA 0.419 nan 4.420 nan 0.000 0.284 59 P C 0.629 177.954 177.300 0.042 0.000 1.258 59 P CA -0.631 62.506 63.100 0.062 0.000 0.824 59 P CB 2.157 33.889 31.700 0.053 0.000 1.038 60 L N 0.755 122.002 121.223 0.040 0.000 2.168 60 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 60 L C 1.420 178.306 176.870 0.027 0.000 1.078 60 L CA 0.102 54.961 54.840 0.032 0.000 0.780 60 L CB -0.375 41.705 42.059 0.036 0.000 0.939 60 L HN 0.311 nan 8.230 nan 0.000 0.451 61 L N 2.026 123.264 121.223 0.024 0.000 2.628 61 L HA -0.103 4.237 4.340 -0.000 0.000 0.274 61 L C 0.530 177.409 176.870 0.015 0.000 1.209 61 L CA 0.907 55.757 54.840 0.017 0.000 0.930 61 L CB -0.839 41.229 42.059 0.015 0.000 1.183 61 L HN 0.329 nan 8.230 nan 0.000 0.492 62 N N 2.289 120.995 118.700 0.010 0.000 2.727 62 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 62 N C -0.460 175.057 175.510 0.010 0.000 1.048 62 N CA 0.734 53.789 53.050 0.008 0.000 0.714 62 N CB -0.982 37.508 38.487 0.006 0.000 0.959 62 N HN 0.657 nan 8.380 nan 0.000 0.544 63 N N 0.451 119.158 118.700 0.013 0.000 2.790 63 N HA 0.245 4.985 4.740 -0.000 0.000 0.256 63 N C 0.489 176.004 175.510 0.009 0.000 1.409 63 N CA -0.315 52.741 53.050 0.009 0.000 0.799 63 N CB 0.783 39.276 38.487 0.010 0.000 1.170 63 N HN -0.011 nan 8.380 nan 0.000 0.507 64 V N 2.594 122.515 119.914 0.011 0.000 2.427 64 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 64 V C -0.880 175.219 176.094 0.008 0.000 1.051 64 V CA 1.420 63.732 62.300 0.020 0.000 1.048 64 V CB -0.651 31.184 31.823 0.020 0.000 0.666 64 V HN 0.438 nan 8.190 nan 0.000 0.456 65 P HA -0.158 nan 4.420 nan 0.000 0.216 65 P C 1.871 179.130 177.300 -0.069 0.000 1.150 65 P CA 1.204 64.288 63.100 -0.026 0.000 0.837 65 P CB -0.003 31.685 31.700 -0.020 0.000 0.786 66 L N -1.558 119.621 121.223 -0.073 0.000 2.027 66 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 66 L C 2.327 179.086 176.870 -0.185 0.000 1.074 66 L CA 1.922 56.678 54.840 -0.139 0.000 0.745 66 L CB -1.000 41.014 42.059 -0.075 0.000 0.898 66 L HN -0.129 nan 8.230 nan 0.000 0.433 67 M N -0.831 118.724 119.600 -0.076 0.000 2.108 67 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 67 M C 1.868 178.195 176.300 0.045 0.000 1.066 67 M CA 1.845 57.136 55.300 -0.014 0.000 1.107 67 M CB -0.648 32.031 32.600 0.132 0.000 1.356 67 M HN 0.253 nan 8.290 nan 0.000 0.406 68 D N -0.084 120.345 120.400 0.049 0.000 2.104 68 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 68 D C 1.972 178.257 176.300 -0.025 0.000 0.994 68 D CA 1.642 55.686 54.000 0.073 0.000 0.830 68 D CB -0.387 40.430 40.800 0.028 0.000 0.959 68 D HN 0.314 nan 8.370 nan 0.000 0.452 69 T N 1.211 115.662 114.554 -0.172 0.000 2.746 69 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 69 T C 2.004 176.446 174.700 -0.429 0.000 1.039 69 T CA 0.446 62.362 62.100 -0.307 0.000 1.142 69 T CB -0.374 68.215 68.868 -0.465 0.000 0.866 69 T HN 0.029 nan 8.240 nan 0.000 0.444 70 L N 0.511 121.402 121.223 -0.552 0.000 2.013 70 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 70 L C 1.793 178.418 176.870 -0.409 0.000 1.073 70 L CA 1.850 56.361 54.840 -0.548 0.000 0.753 70 L CB -0.646 41.037 42.059 -0.627 0.000 0.890 70 L HN 0.194 nan 8.230 nan 0.000 0.432 71 F N -0.128 119.788 119.950 -0.057 0.000 2.661 71 F HA 0.037 4.564 4.527 0.000 0.000 0.298 71 F C 1.202 176.983 175.800 -0.031 0.000 1.137 71 F CA -0.170 57.821 58.000 -0.015 0.000 1.454 71 F CB -0.718 38.293 39.000 0.018 0.000 1.103 71 F HN 0.088 nan 8.300 nan 0.000 0.577 72 E N 0.514 120.758 120.200 0.073 0.000 2.493 72 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 72 E C 1.340 177.952 176.600 0.019 0.000 0.999 72 E CA 0.674 57.100 56.400 0.044 0.000 0.934 72 E CB -0.045 29.664 29.700 0.015 0.000 0.940 72 E HN 0.443 nan 8.360 nan 0.000 0.473 73 G N 2.559 111.355 108.800 -0.007 0.000 2.166 73 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 73 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 73 G C 0.260 174.989 174.900 -0.285 0.000 0.986 73 G CA 0.170 45.215 45.100 -0.092 0.000 0.683 73 G HN 0.731 nan 8.290 nan 0.000 0.527 74 A N -0.243 122.472 122.820 -0.174 0.000 2.310 74 A HA 0.745 5.065 4.320 -0.000 0.000 0.299 74 A C 0.896 178.333 177.584 -0.244 0.000 1.147 74 A CA 0.055 51.969 52.037 -0.206 0.000 0.818 74 A CB 0.434 19.469 19.000 0.058 0.000 1.096 74 A HN 0.458 nan 8.150 nan 0.000 0.495 75 H N 1.740 120.841 119.070 0.052 0.000 2.855 75 H HA 0.340 4.896 4.556 -0.000 0.000 0.259 75 H C -0.317 175.017 175.328 0.010 0.000 0.972 75 H CA 0.398 56.466 56.048 0.034 0.000 1.213 75 H CB 0.270 30.033 29.762 0.002 0.000 1.451 75 H HN 0.478 nan 8.280 nan 0.000 0.484 76 L N 0.158 121.393 121.223 0.020 0.000 2.350 76 L HA 0.774 5.114 4.340 -0.000 0.000 0.260 76 L C -0.723 176.121 176.870 -0.043 0.000 1.015 76 L CA -1.227 53.520 54.840 -0.154 0.000 0.821 76 L CB 2.647 44.261 42.059 -0.740 0.000 1.370 76 L HN 0.001 nan 8.230 nan 0.000 0.416 77 A N 1.227 124.084 122.820 0.061 0.000 2.547 77 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 77 A C -1.901 175.826 177.584 0.239 0.000 1.056 77 A CA -0.342 51.758 52.037 0.105 0.000 0.688 77 A CB 1.542 20.573 19.000 0.052 0.000 1.282 77 A HN 0.652 nan 8.150 nan 0.000 0.400 78 F N 4.144 124.112 119.950 0.030 0.000 2.500 78 F HA 0.616 5.143 4.527 -0.000 0.000 0.349 78 F C -1.320 174.447 175.800 -0.055 0.000 1.127 78 F CA -1.032 56.965 58.000 -0.003 0.000 0.998 78 F CB 0.665 39.689 39.000 0.039 0.000 1.237 78 F HN 0.368 nan 8.300 nan 0.000 0.439 79 I N 5.010 125.408 120.570 -0.287 0.000 2.339 79 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 79 I C -0.894 174.998 176.117 -0.376 0.000 0.994 79 I CA -0.651 60.481 61.300 -0.279 0.000 1.191 79 I CB 1.199 39.231 38.000 0.054 0.000 1.343 79 I HN 0.623 nan 8.210 nan 0.000 0.458 80 N N 4.460 122.853 118.700 -0.512 0.000 2.581 80 N HA 0.301 5.041 4.740 -0.000 0.000 0.279 80 N C -0.690 174.720 175.510 -0.167 0.000 1.124 80 N CA -0.374 52.438 53.050 -0.397 0.000 0.833 80 N CB 1.200 39.367 38.487 -0.533 0.000 1.338 80 N HN 0.634 nan 8.380 nan 0.000 0.533 81 T N 0.201 114.740 114.554 -0.025 0.000 2.909 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.286 81 T C 0.108 174.822 174.700 0.024 0.000 1.002 81 T CA -0.467 61.652 62.100 0.032 0.000 1.074 81 T CB 1.187 70.125 68.868 0.116 0.000 0.984 81 T HN 0.338 nan 8.240 nan 0.000 0.495 82 T N 1.181 115.744 114.554 0.015 0.000 2.925 82 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 82 T C 1.579 176.281 174.700 0.004 0.000 1.021 82 T CA -0.664 61.439 62.100 0.006 0.000 1.042 82 T CB 1.543 70.401 68.868 -0.017 0.000 1.037 82 T HN 0.754 nan 8.240 nan 0.000 0.481 83 S N 1.047 116.744 115.700 -0.004 0.000 2.474 83 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 83 S C 1.615 176.200 174.600 -0.026 0.000 0.997 83 S CA 0.599 58.795 58.200 -0.007 0.000 0.949 83 S CB -0.461 62.729 63.200 -0.017 0.000 0.766 83 S HN 0.691 nan 8.310 nan 0.000 0.517 84 Q N 1.041 120.812 119.800 -0.049 0.000 2.369 84 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 84 Q C 2.170 178.130 176.000 -0.065 0.000 0.963 84 Q CA 1.072 56.832 55.803 -0.070 0.000 0.894 84 Q CB -0.383 28.288 28.738 -0.112 0.000 0.965 84 Q HN 0.772 nan 8.270 nan 0.000 0.475 85 A N -0.248 122.548 122.820 -0.041 0.000 2.123 85 A HA 0.452 4.772 4.320 -0.000 0.000 0.214 85 A C 1.084 178.665 177.584 -0.004 0.000 1.152 85 A CA 0.984 53.009 52.037 -0.021 0.000 0.728 85 A CB 0.031 19.031 19.000 -0.000 0.000 0.814 85 A HN 0.398 nan 8.150 nan 0.000 0.464 86 G N -0.537 108.261 108.800 -0.003 0.000 2.225 86 G HA2 0.028 3.988 3.960 -0.000 0.000 0.203 86 G HA3 0.028 3.988 3.960 -0.000 0.000 0.203 86 G C -1.255 173.651 174.900 0.011 0.000 1.335 86 G CA -0.101 45.001 45.100 0.003 0.000 1.183 86 G HN 0.205 nan 8.290 nan 0.000 0.488 87 D N 1.425 121.832 120.400 0.012 0.000 2.385 87 D HA 0.265 4.905 4.640 -0.000 0.000 0.260 87 D C 1.596 177.909 176.300 0.023 0.000 1.326 87 D CA 0.356 54.365 54.000 0.015 0.000 1.023 87 D CB 0.197 41.000 40.800 0.005 0.000 1.083 87 D HN 0.475 nan 8.370 nan 0.000 0.517 88 E N 2.433 122.658 120.200 0.042 0.000 2.147 88 E HA -0.218 4.133 4.350 -0.000 0.000 0.199 88 E C 1.808 178.442 176.600 0.057 0.000 1.005 88 E CA 0.952 57.393 56.400 0.069 0.000 0.810 88 E CB 0.189 29.951 29.700 0.104 0.000 0.736 88 E HN 0.647 nan 8.360 nan 0.000 0.460 89 I N 0.685 121.274 120.570 0.032 0.000 2.163 89 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 89 I C 2.587 178.661 176.117 -0.073 0.000 1.081 89 I CA 0.897 62.188 61.300 -0.013 0.000 1.353 89 I CB -0.346 37.652 38.000 -0.005 0.000 1.054 89 I HN 0.083 nan 8.210 nan 0.000 0.407 90 A N 0.995 123.784 122.820 -0.052 0.000 1.908 90 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 90 A C 2.284 179.830 177.584 -0.064 0.000 1.181 90 A CA 1.577 53.572 52.037 -0.071 0.000 0.627 90 A CB -0.798 18.180 19.000 -0.038 0.000 0.818 90 A HN 0.379 nan 8.150 nan 0.000 0.445 91 I N -0.630 119.927 120.570 -0.021 0.000 2.163 91 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 91 I C 2.778 178.901 176.117 0.011 0.000 1.081 91 I CA 1.106 62.410 61.300 0.008 0.000 1.353 91 I CB -0.759 37.262 38.000 0.035 0.000 1.054 91 I HN 0.392 nan 8.210 nan 0.000 0.407 92 G N 0.848 109.654 108.800 0.011 0.000 2.469 92 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 92 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 92 G C 1.750 176.580 174.900 -0.117 0.000 1.136 92 G CA 0.779 45.872 45.100 -0.011 0.000 0.759 92 G HN 0.313 nan 8.290 nan 0.000 0.562 93 K N 0.054 120.306 120.400 -0.247 0.000 2.025 93 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 93 K C 2.210 178.662 176.600 -0.245 0.000 1.049 93 K CA 1.216 57.197 56.287 -0.509 0.000 0.933 93 K CB -0.151 31.905 32.500 -0.740 0.000 0.714 93 K HN 0.119 nan 8.250 nan 0.000 0.438 94 D N 1.199 121.525 120.400 -0.124 0.000 2.104 94 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 94 D C 1.958 178.290 176.300 0.053 0.000 0.994 94 D CA 1.047 55.032 54.000 -0.026 0.000 0.830 94 D CB -0.231 40.571 40.800 0.003 0.000 0.959 94 D HN 0.106 nan 8.370 nan 0.000 0.452 95 L N 0.521 121.810 121.223 0.110 0.000 2.046 95 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 95 L C 2.529 179.502 176.870 0.171 0.000 1.077 95 L CA 1.214 56.224 54.840 0.283 0.000 0.747 95 L CB -0.409 41.862 42.059 0.353 0.000 0.896 95 L HN -0.013 nan 8.230 nan 0.000 0.432 96 A N -0.329 122.515 122.820 0.041 0.000 1.933 96 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 96 A C 1.933 179.423 177.584 -0.158 0.000 1.175 96 A CA 1.933 53.869 52.037 -0.169 0.000 0.628 96 A CB -0.467 18.507 19.000 -0.044 0.000 0.814 96 A HN 0.383 nan 8.150 nan 0.000 0.444 97 D N 0.071 120.452 120.400 -0.031 0.000 2.117 97 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 97 D C 2.283 178.529 176.300 -0.089 0.000 0.982 97 D CA 1.408 55.394 54.000 -0.024 0.000 0.828 97 D CB -0.419 40.395 40.800 0.023 0.000 0.967 97 D HN 0.420 nan 8.370 nan 0.000 0.464 98 A N 1.448 124.225 122.820 -0.071 0.000 1.858 98 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 98 A C 2.372 179.712 177.584 -0.408 0.000 1.190 98 A CA 2.390 54.396 52.037 -0.052 0.000 0.617 98 A CB -0.821 18.343 19.000 0.274 0.000 0.827 98 A HN 0.235 nan 8.150 nan 0.000 0.443 99 A N -0.417 121.827 122.820 -0.961 0.000 1.908 99 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 99 A C 2.161 179.468 177.584 -0.461 0.000 1.181 99 A CA 2.126 53.464 52.037 -1.167 0.000 0.627 99 A CB -0.483 17.969 19.000 -0.914 0.000 0.818 99 A HN 0.564 nan 8.150 nan 0.000 0.445 100 K N -0.631 119.573 120.400 -0.326 0.000 2.057 100 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 100 K C 2.311 178.839 176.600 -0.121 0.000 1.049 100 K CA 1.202 57.377 56.287 -0.186 0.000 0.931 100 K CB -0.179 32.230 32.500 -0.151 0.000 0.714 100 K HN 0.407 nan 8.250 nan 0.000 0.440 101 R N -0.134 120.301 120.500 -0.110 0.000 2.096 101 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 101 R C 2.286 178.564 176.300 -0.037 0.000 1.127 101 R CA 1.096 57.163 56.100 -0.055 0.000 0.968 101 R CB -0.264 30.019 30.300 -0.029 0.000 0.861 101 R HN 0.236 nan 8.270 nan 0.000 0.440 102 A N 0.129 122.917 122.820 -0.053 0.000 1.972 102 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 102 A C 1.847 179.433 177.584 0.003 0.000 1.169 102 A CA 1.571 53.609 52.037 0.003 0.000 0.635 102 A CB -0.656 18.370 19.000 0.044 0.000 0.810 102 A HN 0.497 nan 8.150 nan 0.000 0.446 103 G N -1.841 106.945 108.800 -0.023 0.000 2.196 103 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.268 103 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.268 103 G C 0.979 175.896 174.900 0.028 0.000 0.975 103 G CA 1.883 46.981 45.100 -0.003 0.000 0.648 103 G HN 1.450 nan 8.290 nan 0.000 0.538 104 T N -1.717 112.865 114.554 0.047 0.000 3.054 104 T HA 0.546 4.896 4.350 -0.000 0.000 0.255 104 T C 0.854 175.629 174.700 0.125 0.000 1.035 104 T CA -0.140 62.015 62.100 0.091 0.000 0.941 104 T CB 0.524 69.447 68.868 0.092 0.000 1.026 104 T HN 0.236 nan 8.240 nan 0.000 0.533 105 I N 3.082 123.714 120.570 0.103 0.000 2.517 105 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 105 I C 1.174 177.384 176.117 0.156 0.000 1.106 105 I CA 0.071 61.463 61.300 0.155 0.000 1.402 105 I CB 0.597 38.703 38.000 0.176 0.000 1.399 105 I HN 0.342 nan 8.210 nan 0.000 0.535 106 Q N 4.304 124.216 119.800 0.186 0.000 2.349 106 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 106 Q C 0.217 176.361 176.000 0.240 0.000 0.920 106 Q CA 0.605 56.506 55.803 0.164 0.000 0.901 106 Q CB 0.642 29.461 28.738 0.135 0.000 1.021 106 Q HN 0.642 nan 8.270 nan 0.000 0.519 107 H N -0.685 118.499 119.070 0.190 0.000 3.018 107 H HA 0.219 4.775 4.556 0.000 0.000 0.334 107 H C -2.047 173.503 175.328 0.371 0.000 0.983 107 H CA -0.829 55.385 56.048 0.276 0.000 1.363 107 H CB 1.196 31.162 29.762 0.340 0.000 1.668 107 H HN 0.045 nan 8.280 nan 0.000 0.513 108 Y N 6.959 127.479 120.300 0.367 0.000 2.587 108 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 108 Y C -0.950 175.028 175.900 0.129 0.000 0.980 108 Y CA -0.704 57.538 58.100 0.237 0.000 1.272 108 Y CB 0.234 38.788 38.460 0.156 0.000 1.094 108 Y HN 0.515 nan 8.280 nan 0.000 0.503 109 I N 6.989 127.608 120.570 0.082 0.000 2.337 109 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 109 I C -0.893 175.320 176.117 0.159 0.000 1.046 109 I CA -0.573 60.707 61.300 -0.034 0.000 1.324 109 I CB 0.334 38.166 38.000 -0.281 0.000 1.409 109 I HN 0.505 nan 8.210 nan 0.000 0.494 110 Y N 6.277 126.588 120.300 0.018 0.000 2.341 110 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 110 Y C 0.291 176.348 175.900 0.262 0.000 1.014 110 Y CA -0.756 57.462 58.100 0.196 0.000 1.111 110 Y CB 1.746 40.454 38.460 0.414 0.000 1.194 110 Y HN 0.484 nan 8.280 nan 0.000 0.462 111 S N 4.668 120.169 115.700 -0.333 0.000 2.422 111 S HA 0.417 4.887 4.470 -0.000 0.000 0.283 111 S C -0.275 173.926 174.600 -0.664 0.000 1.163 111 S CA -0.177 57.870 58.200 -0.256 0.000 1.054 111 S CB -0.159 63.001 63.200 -0.068 0.000 0.967 111 S HN 0.748 nan 8.310 nan 0.000 0.499 112 S N 4.330 119.770 115.700 -0.433 0.000 2.739 112 S HA 0.852 5.322 4.470 -0.000 0.000 0.306 112 S C -0.991 173.199 174.600 -0.683 0.000 1.115 112 S CA -0.726 57.192 58.200 -0.470 0.000 0.985 112 S CB 0.724 63.795 63.200 -0.215 0.000 1.133 112 S HN 0.744 nan 8.310 nan 0.000 0.541 113 M N 2.378 121.736 119.600 -0.402 0.000 2.520 113 M HA 0.461 4.941 4.480 -0.000 0.000 0.283 113 M C -2.763 173.612 176.300 0.124 0.000 1.237 113 M CA -2.115 53.053 55.300 -0.220 0.000 0.885 113 M CB 1.992 34.478 32.600 -0.190 0.000 1.727 113 M HN 0.447 nan 8.290 nan 0.000 0.468 114 P HA 0.156 nan 4.420 nan 0.000 0.274 114 P C -0.982 176.385 177.300 0.112 0.000 1.237 114 P CA -0.000 63.208 63.100 0.181 0.000 0.793 114 P CB 0.930 32.718 31.700 0.147 0.000 0.977 115 D N 0.434 120.793 120.400 -0.069 0.000 2.472 115 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 115 D C 0.791 177.007 176.300 -0.140 0.000 1.088 115 D CA -0.415 53.569 54.000 -0.028 0.000 0.882 115 D CB 0.114 40.855 40.800 -0.098 0.000 1.037 115 D HN 0.266 nan 8.370 nan 0.000 0.520 116 H N 0.903 120.036 119.070 0.106 0.000 2.457 116 H HA -0.142 4.414 4.556 0.000 0.000 0.297 116 H C 2.167 177.538 175.328 0.072 0.000 1.092 116 H CA 1.869 58.034 56.048 0.194 0.000 1.309 116 H CB 0.364 30.258 29.762 0.221 0.000 1.382 116 H HN 0.390 nan 8.280 nan 0.000 0.535 117 S N 0.198 115.927 115.700 0.047 0.000 2.500 117 S HA -0.085 4.385 4.470 -0.000 0.000 0.239 117 S C 1.681 176.124 174.600 -0.261 0.000 0.989 117 S CA 0.723 58.884 58.200 -0.064 0.000 0.951 117 S CB -0.339 62.839 63.200 -0.037 0.000 0.759 117 S HN 0.410 nan 8.310 nan 0.000 0.523 118 L N -0.985 119.921 121.223 -0.527 0.000 2.509 118 L HA 0.231 4.571 4.340 -0.000 0.000 0.222 118 L C 0.896 177.262 176.870 -0.840 0.000 1.123 118 L CA 0.406 54.799 54.840 -0.745 0.000 0.856 118 L CB -0.222 41.256 42.059 -0.968 0.000 0.985 118 L HN 0.337 nan 8.230 nan 0.000 0.456 119 Y N -0.763 119.466 120.300 -0.118 0.000 2.588 119 Y HA 0.592 5.142 4.550 -0.000 0.000 0.247 119 Y C 0.937 176.507 175.900 -0.550 0.000 1.157 119 Y CA -0.736 57.258 58.100 -0.178 0.000 1.215 119 Y CB 0.530 38.997 38.460 0.011 0.000 1.245 119 Y HN -0.041 nan 8.280 nan 0.000 0.534 120 G N 0.193 108.508 108.800 -0.809 0.000 2.488 120 G HA2 0.300 4.260 3.960 -0.000 0.000 0.301 120 G HA3 0.300 4.260 3.960 -0.000 0.000 0.301 120 G C -2.813 171.417 174.900 -1.117 0.000 1.339 120 G CA -1.096 43.122 45.100 -1.470 0.000 0.803 120 G HN -0.305 nan 8.290 nan 0.000 0.482 121 P HA 0.194 nan 4.420 nan 0.000 0.246 121 P C -0.695 176.329 177.300 -0.460 0.000 1.686 121 P CA -0.023 62.760 63.100 -0.528 0.000 0.867 121 P CB -0.151 31.376 31.700 -0.289 0.000 1.733 122 W N 1.432 122.551 121.300 -0.302 0.000 2.594 122 W HA 0.495 5.155 4.660 0.000 0.000 0.365 122 W C -2.087 174.323 176.519 -0.182 0.000 1.196 122 W CA -2.486 54.639 57.345 -0.366 0.000 1.258 122 W CB -0.484 28.791 29.460 -0.308 0.000 1.405 122 W HN -0.056 nan 8.180 nan 0.000 0.640 123 P HA 0.468 nan 4.420 nan 0.000 0.292 123 P C -1.095 176.256 177.300 0.085 0.000 1.300 123 P CA -0.491 62.644 63.100 0.059 0.000 0.900 123 P CB 1.819 33.535 31.700 0.027 0.000 1.139 124 A N 2.332 125.195 122.820 0.071 0.000 2.451 124 A HA 0.296 4.616 4.320 -0.000 0.000 0.266 124 A C 0.334 177.962 177.584 0.074 0.000 1.119 124 A CA -0.347 51.753 52.037 0.105 0.000 0.786 124 A CB -0.435 18.615 19.000 0.082 0.000 1.061 124 A HN 0.367 nan 8.150 nan 0.000 0.503 125 V N 6.657 126.640 119.914 0.114 0.000 2.415 125 V HA 0.068 4.188 4.120 -0.000 0.000 0.267 125 V C -1.244 174.812 176.094 -0.062 0.000 1.042 125 V CA -0.649 61.612 62.300 -0.064 0.000 1.000 125 V CB 0.707 32.401 31.823 -0.216 0.000 1.015 125 V HN 0.835 nan 8.190 nan 0.000 0.478 126 P HA -0.238 nan 4.420 nan 0.000 0.222 126 P C 1.190 178.473 177.300 -0.027 0.000 1.155 126 P CA 1.911 64.981 63.100 -0.049 0.000 0.890 126 P CB 0.045 31.702 31.700 -0.071 0.000 0.790 127 M N -4.278 115.251 119.600 -0.119 0.000 2.475 127 M HA 0.116 4.596 4.480 -0.000 0.000 0.283 127 M C 0.387 176.848 176.300 0.269 0.000 1.165 127 M CA 0.042 55.338 55.300 -0.007 0.000 0.976 127 M CB 0.274 32.818 32.600 -0.092 0.000 1.428 127 M HN 0.026 nan 8.290 nan 0.000 0.495 128 W N -0.603 120.737 121.300 0.067 0.000 4.332 128 W HA 0.402 5.062 4.660 -0.000 0.000 0.205 128 W C 2.274 178.870 176.519 0.129 0.000 0.907 128 W CA 0.362 57.759 57.345 0.088 0.000 2.184 128 W CB -1.308 28.209 29.460 0.097 0.000 0.933 128 W HN 0.115 nan 8.180 nan 0.000 0.867 129 A N 2.115 125.172 122.820 0.395 0.000 2.009 129 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 129 A C -0.008 177.748 177.584 0.287 0.000 1.175 129 A CA 2.583 54.797 52.037 0.294 0.000 0.651 129 A CB -2.129 16.997 19.000 0.210 0.000 0.815 129 A HN 0.216 nan 8.150 nan 0.000 0.459 130 P HA -0.108 nan 4.420 nan 0.000 0.222 130 P C 0.965 178.408 177.300 0.238 0.000 1.153 130 P CA 1.231 64.452 63.100 0.202 0.000 0.798 130 P CB -0.073 31.715 31.700 0.147 0.000 0.796 131 K N -0.913 119.660 120.400 0.288 0.000 2.097 131 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 131 K C 2.068 178.909 176.600 0.401 0.000 1.050 131 K CA 1.018 57.521 56.287 0.361 0.000 0.938 131 K CB -0.712 31.932 32.500 0.240 0.000 0.718 131 K HN 0.018 nan 8.250 nan 0.000 0.442 132 F N 2.382 122.449 119.950 0.195 0.000 2.154 132 F HA -0.254 4.273 4.527 0.000 0.000 0.301 132 F C 2.066 177.942 175.800 0.126 0.000 1.087 132 F CA 1.598 59.697 58.000 0.164 0.000 1.274 132 F CB -0.560 38.543 39.000 0.171 0.000 1.009 132 F HN -0.071 nan 8.300 nan 0.000 0.485 133 T N -0.278 114.320 114.554 0.073 0.000 2.788 133 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 133 T C 2.211 176.879 174.700 -0.054 0.000 1.044 133 T CA 1.516 63.592 62.100 -0.040 0.000 1.139 133 T CB -0.539 68.367 68.868 0.064 0.000 0.867 133 T HN 0.127 nan 8.240 nan 0.000 0.454 134 V N 1.274 121.194 119.914 0.010 0.000 2.427 134 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 134 V C 2.477 178.510 176.094 -0.101 0.000 1.051 134 V CA 1.805 64.068 62.300 -0.061 0.000 1.048 134 V CB -0.526 31.216 31.823 -0.135 0.000 0.666 134 V HN 0.567 nan 8.190 nan 0.000 0.456 135 E N 0.981 121.141 120.200 -0.066 0.000 2.049 135 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 135 E C 1.940 178.340 176.600 -0.334 0.000 1.007 135 E CA 2.345 58.623 56.400 -0.203 0.000 0.809 135 E CB -0.321 29.164 29.700 -0.359 0.000 0.749 135 E HN 0.774 nan 8.360 nan 0.000 0.450 136 N N -1.056 117.418 118.700 -0.376 0.000 2.104 136 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 136 N C 1.849 177.270 175.510 -0.147 0.000 1.024 136 N CA 1.228 54.097 53.050 -0.302 0.000 0.853 136 N CB -0.317 37.978 38.487 -0.321 0.000 1.008 136 N HN 0.244 nan 8.380 nan 0.000 0.424 137 Y N 1.871 122.066 120.300 -0.176 0.000 2.181 137 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 137 Y C 2.220 178.055 175.900 -0.108 0.000 1.146 137 Y CA 1.033 59.057 58.100 -0.127 0.000 1.164 137 Y CB -0.299 38.087 38.460 -0.122 0.000 0.982 137 Y HN -0.177 nan 8.280 nan 0.000 0.515 138 V N 0.726 120.669 119.914 0.048 0.000 2.295 138 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 138 V C 2.336 178.436 176.094 0.010 0.000 1.049 138 V CA 2.300 64.619 62.300 0.032 0.000 1.024 138 V CB -0.548 31.398 31.823 0.205 0.000 0.648 138 V HN 0.364 nan 8.190 nan 0.000 0.447 139 R N -0.350 120.180 120.500 0.050 0.000 2.105 139 R HA -0.235 4.104 4.340 -0.000 0.000 0.239 139 R C 2.394 178.646 176.300 -0.080 0.000 1.135 139 R CA 1.760 57.877 56.100 0.029 0.000 0.967 139 R CB -0.388 29.898 30.300 -0.024 0.000 0.861 139 R HN 0.600 nan 8.270 nan 0.000 0.442 140 Q N 1.038 120.731 119.800 -0.179 0.000 2.084 140 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 140 Q C 1.992 177.833 176.000 -0.266 0.000 0.978 140 Q CA 1.279 56.933 55.803 -0.248 0.000 0.844 140 Q CB 0.024 28.531 28.738 -0.384 0.000 0.898 140 Q HN 0.376 nan 8.270 nan 0.000 0.426 141 L N -0.835 120.191 121.223 -0.329 0.000 2.376 141 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 141 L C 1.385 178.163 176.870 -0.152 0.000 1.133 141 L CA 0.759 55.442 54.840 -0.262 0.000 0.816 141 L CB -0.323 41.574 42.059 -0.269 0.000 0.933 141 L HN 0.642 nan 8.230 nan 0.000 0.449 142 G N 0.398 109.132 108.800 -0.110 0.000 2.143 142 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 142 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 142 G C 0.234 175.113 174.900 -0.036 0.000 0.981 142 G CA -0.270 44.797 45.100 -0.056 0.000 0.665 142 G HN 0.230 nan 8.290 nan 0.000 0.528 143 L N 2.066 123.254 121.223 -0.058 0.000 2.499 143 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 143 L C -1.125 175.773 176.870 0.046 0.000 1.195 143 L CA -1.442 53.368 54.840 -0.050 0.000 0.882 143 L CB 0.371 42.319 42.059 -0.186 0.000 1.133 143 L HN 0.030 nan 8.230 nan 0.000 0.483 144 P HA 0.037 nan 4.420 nan 0.000 0.264 144 P C -0.801 176.631 177.300 0.220 0.000 1.236 144 P CA -0.013 63.155 63.100 0.115 0.000 0.811 144 P CB 0.563 32.313 31.700 0.084 0.000 0.840 145 S N 2.418 118.242 115.700 0.206 0.000 2.704 145 S HA 0.846 5.316 4.470 -0.000 0.000 0.296 145 S C -0.556 174.105 174.600 0.102 0.000 1.138 145 S CA -0.635 57.666 58.200 0.168 0.000 0.875 145 S CB 1.745 64.939 63.200 -0.012 0.000 1.151 145 S HN 0.311 nan 8.310 nan 0.000 0.500 146 T N 1.200 115.633 114.554 -0.201 0.000 3.041 146 T HA 0.557 4.907 4.350 -0.000 0.000 0.321 146 T C -1.783 172.604 174.700 -0.521 0.000 1.184 146 T CA -0.389 61.640 62.100 -0.118 0.000 1.050 146 T CB 0.623 69.569 68.868 0.129 0.000 1.159 146 T HN 0.489 nan 8.240 nan 0.000 0.469 147 F N 2.097 122.217 119.950 0.283 0.000 2.444 147 F HA 0.625 5.152 4.527 -0.000 0.000 0.342 147 F C 0.358 176.337 175.800 0.298 0.000 1.121 147 F CA -1.102 57.093 58.000 0.325 0.000 0.997 147 F CB 1.577 40.850 39.000 0.456 0.000 1.130 147 F HN 0.370 nan 8.300 nan 0.000 0.454 148 V N 0.784 120.874 119.914 0.293 0.000 2.483 148 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 148 V C -1.391 174.857 176.094 0.257 0.000 1.035 148 V CA -0.995 61.433 62.300 0.213 0.000 0.896 148 V CB 1.293 33.110 31.823 -0.010 0.000 0.986 148 V HN 0.693 nan 8.190 nan 0.000 0.447 149 Y N 3.236 123.561 120.300 0.042 0.000 2.388 149 Y HA 0.742 5.292 4.550 -0.000 0.000 0.328 149 Y C 0.774 176.744 175.900 0.115 0.000 0.963 149 Y CA -0.556 57.609 58.100 0.107 0.000 1.240 149 Y CB 1.789 40.294 38.460 0.073 0.000 1.118 149 Y HN 1.029 nan 8.280 nan 0.000 0.484 150 A N 2.636 125.592 122.820 0.226 0.000 2.371 150 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 150 A C 0.735 178.392 177.584 0.122 0.000 1.089 150 A CA 0.209 52.361 52.037 0.191 0.000 0.794 150 A CB 0.136 19.276 19.000 0.233 0.000 1.029 150 A HN 0.844 nan 8.150 nan 0.000 0.488 151 G N 0.047 108.857 108.800 0.017 0.000 2.543 151 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 151 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 151 G C -0.074 174.549 174.900 -0.462 0.000 1.310 151 G CA -0.944 43.931 45.100 -0.376 0.000 1.025 151 G HN 0.746 nan 8.290 nan 0.000 0.502 152 I N 0.774 120.834 120.570 -0.850 0.000 2.517 152 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 152 I C -0.290 175.687 176.117 -0.233 0.000 1.106 152 I CA -0.452 60.401 61.300 -0.746 0.000 1.402 152 I CB 0.263 37.438 38.000 -1.376 0.000 1.399 152 I HN 0.208 nan 8.210 nan 0.000 0.535 153 Y N 6.114 126.239 120.300 -0.292 0.000 2.632 153 Y HA -0.034 4.516 4.550 -0.000 0.000 0.329 153 Y C 1.494 177.286 175.900 -0.179 0.000 1.174 153 Y CA -0.330 57.670 58.100 -0.167 0.000 1.469 153 Y CB -0.317 38.058 38.460 -0.141 0.000 1.242 153 Y HN 0.545 nan 8.280 nan 0.000 0.540 154 N N 2.478 121.172 118.700 -0.011 0.000 2.149 154 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 154 N C 1.020 176.165 175.510 -0.607 0.000 1.019 154 N CA 1.615 54.469 53.050 -0.326 0.000 0.857 154 N CB -0.387 37.752 38.487 -0.579 0.000 0.997 154 N HN 0.751 nan 8.380 nan 0.000 0.426 155 N N -0.136 118.331 118.700 -0.388 0.000 2.434 155 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 155 N C 0.642 176.192 175.510 0.067 0.000 1.183 155 N CA 0.122 53.120 53.050 -0.086 0.000 0.849 155 N CB -0.012 38.578 38.487 0.171 0.000 0.992 155 N HN 0.048 nan 8.380 nan 0.000 0.460 156 N N 0.133 118.765 118.700 -0.113 0.000 2.396 156 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 156 N C -0.519 174.981 175.510 -0.017 0.000 1.028 156 N CA 0.421 53.403 53.050 -0.113 0.000 0.893 156 N CB -0.141 38.013 38.487 -0.555 0.000 0.967 156 N HN 0.218 nan 8.380 nan 0.000 0.440 157 F N 0.941 120.867 119.950 -0.041 0.000 2.529 157 F HA 0.158 4.685 4.527 0.000 0.000 0.365 157 F C 1.222 177.135 175.800 0.188 0.000 1.102 157 F CA 0.257 58.214 58.000 -0.073 0.000 1.271 157 F CB 0.679 39.435 39.000 -0.407 0.000 1.120 157 F HN -0.282 nan 8.300 nan 0.000 0.579 158 T N 0.537 115.387 114.554 0.494 0.000 2.957 158 T HA 0.273 4.623 4.350 -0.000 0.000 0.336 158 T C 0.378 175.318 174.700 0.400 0.000 1.462 158 T CA -0.132 62.290 62.100 0.537 0.000 1.073 158 T CB 0.934 69.971 68.868 0.282 0.000 1.319 158 T HN 0.563 nan 8.240 nan 0.000 0.485 159 S N 3.308 119.231 115.700 0.372 0.000 2.562 159 S HA 0.251 4.721 4.470 -0.000 0.000 0.221 159 S C 1.038 175.713 174.600 0.124 0.000 0.975 159 S CA -0.343 58.014 58.200 0.261 0.000 0.918 159 S CB -0.363 62.983 63.200 0.243 0.000 0.772 159 S HN 0.605 nan 8.310 nan 0.000 0.531 160 L N 2.525 123.769 121.223 0.035 0.000 2.473 160 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 160 L C -1.635 175.208 176.870 -0.045 0.000 1.215 160 L CA -1.030 53.738 54.840 -0.121 0.000 0.823 160 L CB -0.413 41.346 42.059 -0.500 0.000 1.099 160 L HN 0.100 nan 8.230 nan 0.000 0.483 161 P HA -0.019 nan 4.420 nan 0.000 0.269 161 P C -0.549 176.970 177.300 0.366 0.000 1.601 161 P CA 0.339 63.536 63.100 0.162 0.000 0.831 161 P CB -0.490 31.291 31.700 0.135 0.000 1.688 162 Y N 2.141 122.516 120.300 0.125 0.000 2.304 162 Y HA 0.240 4.790 4.550 0.000 0.000 0.328 162 Y C -1.179 174.790 175.900 0.116 0.000 1.123 162 Y CA -3.262 54.920 58.100 0.136 0.000 1.218 162 Y CB 0.750 39.325 38.460 0.191 0.000 1.207 162 Y HN 0.035 nan 8.280 nan 0.000 0.495 163 P HA -0.107 nan 4.420 nan 0.000 0.268 163 P C 0.444 177.779 177.300 0.057 0.000 1.208 163 P CA 0.127 63.249 63.100 0.037 0.000 0.777 163 P CB 1.520 33.104 31.700 -0.194 0.000 0.875 164 L N 1.451 122.638 121.223 -0.060 0.000 4.252 164 L HA -0.272 4.068 4.340 -0.000 0.000 0.370 164 L C 0.229 176.915 176.870 -0.305 0.000 0.743 164 L CA 2.037 56.715 54.840 -0.269 0.000 2.767 164 L CB -2.002 39.783 42.059 -0.458 0.000 0.809 164 L HN 0.385 nan 8.230 nan 0.000 0.696 165 F N 1.015 121.136 119.950 0.285 0.000 2.831 165 F HA 0.469 4.996 4.527 -0.000 0.000 0.355 165 F C 0.932 176.812 175.800 0.133 0.000 1.341 165 F CA -0.157 57.894 58.000 0.084 0.000 1.201 165 F CB 0.135 38.967 39.000 -0.280 0.000 1.058 165 F HN 0.191 nan 8.300 nan 0.000 0.514 166 Q N 1.919 121.935 119.800 0.361 0.000 2.390 166 Q HA 0.294 4.634 4.340 -0.000 0.000 0.249 166 Q C -0.098 176.065 176.000 0.272 0.000 0.996 166 Q CA -0.834 55.151 55.803 0.304 0.000 0.899 166 Q CB 0.876 29.753 28.738 0.232 0.000 1.216 166 Q HN 0.266 nan 8.270 nan 0.000 0.465 167 M N 4.570 124.274 119.600 0.173 0.000 3.042 167 M HA 0.103 4.583 4.480 -0.000 0.000 0.283 167 M C -0.535 175.915 176.300 0.250 0.000 1.473 167 M CA 0.192 55.467 55.300 -0.041 0.000 1.583 167 M CB -0.149 32.132 32.600 -0.532 0.000 1.221 167 M HN 0.514 nan 8.290 nan 0.000 0.518 168 E N 2.679 123.019 120.200 0.232 0.000 2.376 168 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 168 E C -1.029 175.640 176.600 0.116 0.000 1.009 168 E CA -0.313 56.177 56.400 0.151 0.000 0.902 168 E CB 0.594 30.295 29.700 0.002 0.000 0.972 168 E HN 0.647 nan 8.360 nan 0.000 0.439 169 L N 7.030 128.190 121.223 -0.105 0.000 2.358 169 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 169 L C -0.328 176.281 176.870 -0.435 0.000 1.136 169 L CA -0.210 54.229 54.840 -0.670 0.000 0.970 169 L CB 0.151 41.822 42.059 -0.647 0.000 1.314 169 L HN 0.663 nan 8.230 nan 0.000 0.427 170 M N 4.618 123.986 119.600 -0.386 0.000 2.081 170 M HA 0.109 4.589 4.480 -0.000 0.000 0.259 170 M C -0.952 175.225 176.300 -0.205 0.000 1.274 170 M CA -1.441 53.727 55.300 -0.221 0.000 1.103 170 M CB -0.796 31.713 32.600 -0.151 0.000 1.349 170 M HN 0.255 nan 8.290 nan 0.000 0.435 171 P HA -0.129 nan 4.420 nan 0.000 0.214 171 P C 0.602 177.853 177.300 -0.083 0.000 1.162 171 P CA 1.401 64.448 63.100 -0.088 0.000 0.874 171 P CB -0.114 31.553 31.700 -0.056 0.000 0.784 172 D N -1.606 118.750 120.400 -0.073 0.000 2.221 172 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 172 D C 1.542 177.800 176.300 -0.071 0.000 0.982 172 D CA 1.764 55.731 54.000 -0.055 0.000 0.857 172 D CB -0.991 39.786 40.800 -0.038 0.000 0.934 172 D HN 0.342 nan 8.370 nan 0.000 0.475 173 G N -0.911 107.807 108.800 -0.136 0.000 2.480 173 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.193 173 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.193 173 G C 0.534 175.260 174.900 -0.291 0.000 1.004 173 G CA 0.129 45.118 45.100 -0.185 0.000 0.696 173 G HN 0.772 nan 8.290 nan 0.000 0.478 174 T N -0.535 113.909 114.554 -0.184 0.000 2.855 174 T HA 0.572 4.922 4.350 -0.000 0.000 0.314 174 T C -0.014 174.520 174.700 -0.277 0.000 1.077 174 T CA 0.039 62.067 62.100 -0.119 0.000 1.095 174 T CB 1.206 70.062 68.868 -0.020 0.000 0.987 174 T HN 0.290 nan 8.240 nan 0.000 0.546 175 F N 0.477 120.401 119.950 -0.043 0.000 2.492 175 F HA 0.604 5.131 4.527 0.000 0.000 0.327 175 F C 0.642 176.441 175.800 -0.002 0.000 1.079 175 F CA -0.822 57.139 58.000 -0.065 0.000 0.967 175 F CB 2.082 41.026 39.000 -0.093 0.000 1.169 175 F HN 0.750 nan 8.300 nan 0.000 0.472 176 E N 1.948 122.276 120.200 0.214 0.000 2.308 176 E HA 0.239 4.589 4.350 -0.000 0.000 0.275 176 E C -2.131 174.648 176.600 0.298 0.000 0.890 176 E CA -0.779 55.754 56.400 0.221 0.000 0.754 176 E CB 1.664 31.468 29.700 0.174 0.000 1.207 176 E HN 0.568 nan 8.360 nan 0.000 0.426 177 W N 5.402 126.792 121.300 0.151 0.000 2.471 177 W HA 0.379 5.039 4.660 -0.000 0.000 0.318 177 W C -1.446 175.191 176.519 0.196 0.000 1.034 177 W CA -0.611 56.845 57.345 0.186 0.000 1.224 177 W CB 0.590 30.186 29.460 0.227 0.000 1.335 177 W HN 0.537 nan 8.180 nan 0.000 0.452 178 H N 4.843 123.878 119.070 -0.059 0.000 2.504 178 H HA 0.761 5.317 4.556 -0.000 0.000 0.322 178 H C -0.333 174.738 175.328 -0.428 0.000 1.055 178 H CA -0.711 55.106 56.048 -0.385 0.000 1.231 178 H CB 1.455 31.110 29.762 -0.178 0.000 1.417 178 H HN 0.521 nan 8.280 nan 0.000 0.472 179 A N 4.131 126.632 122.820 -0.531 0.000 2.606 179 A HA 0.357 4.677 4.320 -0.000 0.000 0.293 179 A C -2.491 174.932 177.584 -0.268 0.000 1.082 179 A CA -1.504 50.337 52.037 -0.326 0.000 0.685 179 A CB 1.513 20.399 19.000 -0.190 0.000 1.284 179 A HN 0.408 nan 8.150 nan 0.000 0.408 180 P HA 0.100 nan 4.420 nan 0.000 0.236 180 P C -0.150 177.058 177.300 -0.154 0.000 1.177 180 P CA 0.456 63.383 63.100 -0.289 0.000 0.773 180 P CB -0.096 31.392 31.700 -0.353 0.000 0.878 181 F N 0.788 120.771 119.950 0.055 0.000 2.578 181 F HA 0.037 4.564 4.527 -0.000 0.000 0.376 181 F C 1.305 177.145 175.800 0.067 0.000 1.085 181 F CA -0.554 57.488 58.000 0.070 0.000 1.260 181 F CB -0.682 38.327 39.000 0.014 0.000 1.095 181 F HN -0.157 nan 8.300 nan 0.000 0.573 182 D N 5.529 126.074 120.400 0.241 0.000 2.493 182 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 182 D C -1.250 175.096 176.300 0.078 0.000 1.142 182 D CA -1.297 52.790 54.000 0.145 0.000 0.872 182 D CB 0.898 41.764 40.800 0.110 0.000 1.173 182 D HN 0.191 nan 8.370 nan 0.000 0.467 183 P HA -0.129 nan 4.420 nan 0.000 0.220 183 P C 0.071 177.330 177.300 -0.068 0.000 1.148 183 P CA 1.052 64.100 63.100 -0.087 0.000 0.803 183 P CB 0.422 32.224 31.700 0.170 0.000 0.782 184 D N -0.723 119.683 120.400 0.010 0.000 2.392 184 D HA 0.156 4.796 4.640 -0.000 0.000 0.206 184 D C 1.052 177.375 176.300 0.038 0.000 1.046 184 D CA 0.028 54.043 54.000 0.025 0.000 0.865 184 D CB 0.368 41.191 40.800 0.039 0.000 0.969 184 D HN 0.258 nan 8.370 nan 0.000 0.509 185 I N 2.797 123.396 120.570 0.048 0.000 2.441 185 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 185 I C -2.212 173.944 176.117 0.065 0.000 1.049 185 I CA -1.768 59.571 61.300 0.065 0.000 1.381 185 I CB 1.033 39.084 38.000 0.085 0.000 1.409 185 I HN -0.365 nan 8.210 nan 0.000 0.523 186 P HA 0.249 nan 4.420 nan 0.000 0.271 186 P C -0.926 176.396 177.300 0.037 0.000 1.216 186 P CA -0.045 63.104 63.100 0.081 0.000 0.776 186 P CB 0.625 32.371 31.700 0.076 0.000 0.881 187 L N 4.650 125.876 121.223 0.005 0.000 2.333 187 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 187 L C -2.247 174.365 176.870 -0.430 0.000 1.010 187 L CA -2.599 52.073 54.840 -0.280 0.000 0.818 187 L CB 2.452 44.173 42.059 -0.564 0.000 1.306 187 L HN 0.200 nan 8.230 nan 0.000 0.430 188 P HA 0.096 nan 4.420 nan 0.000 0.282 188 P C -1.573 175.270 177.300 -0.762 0.000 1.274 188 P CA -0.237 62.573 63.100 -0.484 0.000 0.770 188 P CB 0.339 31.812 31.700 -0.377 0.000 0.867 189 W N 4.292 125.465 121.300 -0.210 0.000 2.639 189 W HA 0.615 5.275 4.660 0.000 0.000 0.347 189 W C -0.279 176.188 176.519 -0.088 0.000 1.067 189 W CA -0.650 56.587 57.345 -0.181 0.000 1.218 189 W CB 1.577 30.968 29.460 -0.116 0.000 1.393 189 W HN 0.190 nan 8.180 nan 0.000 0.557 190 L N 2.122 123.466 121.223 0.202 0.000 2.472 190 L HA 0.420 4.760 4.340 -0.000 0.000 0.260 190 L C -1.266 175.682 176.870 0.131 0.000 0.963 190 L CA -0.509 54.447 54.840 0.194 0.000 0.829 190 L CB 2.087 44.248 42.059 0.170 0.000 1.348 190 L HN 0.391 nan 8.230 nan 0.000 0.408 191 D N 3.663 124.122 120.400 0.099 0.000 2.499 191 D HA 0.377 5.017 4.640 -0.000 0.000 0.225 191 D C 0.995 177.289 176.300 -0.011 0.000 1.124 191 D CA 0.545 54.565 54.000 0.034 0.000 0.938 191 D CB 1.723 42.561 40.800 0.065 0.000 1.014 191 D HN 0.834 nan 8.370 nan 0.000 0.517 192 A N 4.162 126.863 122.820 -0.200 0.000 1.894 192 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 192 A C 1.884 179.383 177.584 -0.140 0.000 1.237 192 A CA 1.603 53.439 52.037 -0.335 0.000 0.660 192 A CB -0.312 18.148 19.000 -0.899 0.000 0.835 192 A HN 0.650 nan 8.150 nan 0.000 0.461 193 E N -2.065 118.095 120.200 -0.067 0.000 2.072 193 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 193 E C 2.135 178.764 176.600 0.048 0.000 0.985 193 E CA 1.089 57.491 56.400 0.003 0.000 0.801 193 E CB -0.349 29.380 29.700 0.047 0.000 0.750 193 E HN 0.818 nan 8.360 nan 0.000 0.452 194 H N 0.950 120.029 119.070 0.016 0.000 2.372 194 H HA -0.047 4.509 4.556 0.000 0.000 0.301 194 H C 0.903 176.286 175.328 0.093 0.000 1.065 194 H CA 1.251 57.336 56.048 0.061 0.000 1.364 194 H CB 0.500 30.315 29.762 0.088 0.000 1.406 194 H HN 0.113 nan 8.280 nan 0.000 0.521 195 D N -0.402 120.146 120.400 0.246 0.000 2.449 195 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 195 D C 2.147 178.459 176.300 0.020 0.000 1.094 195 D CA 0.024 54.142 54.000 0.196 0.000 0.846 195 D CB 0.620 41.451 40.800 0.051 0.000 1.003 195 D HN 0.158 nan 8.370 nan 0.000 0.504 196 V N 1.458 121.356 119.914 -0.026 0.000 2.307 196 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 196 V C 2.559 178.531 176.094 -0.204 0.000 1.045 196 V CA 2.249 64.497 62.300 -0.087 0.000 1.024 196 V CB -0.725 31.047 31.823 -0.085 0.000 0.651 196 V HN 0.233 nan 8.190 nan 0.000 0.449 197 G N 0.487 109.166 108.800 -0.202 0.000 2.511 197 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 197 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 197 G C -0.217 174.478 174.900 -0.341 0.000 1.218 197 G CA 1.251 46.209 45.100 -0.236 0.000 0.788 197 G HN 0.481 nan 8.290 nan 0.000 0.560 198 P HA -0.091 nan 4.420 nan 0.000 0.216 198 P C 2.230 179.196 177.300 -0.556 0.000 1.153 198 P CA 2.196 64.790 63.100 -0.843 0.000 0.858 198 P CB -0.163 30.350 31.700 -1.978 0.000 0.789 199 A N -0.539 122.053 122.820 -0.380 0.000 1.858 199 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 199 A C 2.229 179.665 177.584 -0.247 0.000 1.190 199 A CA 1.534 53.510 52.037 -0.102 0.000 0.617 199 A CB -1.683 17.386 19.000 0.114 0.000 0.827 199 A HN 0.090 nan 8.150 nan 0.000 0.443 200 L N -1.105 119.892 121.223 -0.377 0.000 2.079 200 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 200 L C 2.569 179.147 176.870 -0.486 0.000 1.081 200 L CA 1.053 55.536 54.840 -0.595 0.000 0.752 200 L CB -0.625 40.976 42.059 -0.764 0.000 0.896 200 L HN 0.406 nan 8.230 nan 0.000 0.433 201 L N 0.030 121.102 121.223 -0.251 0.000 2.046 201 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 201 L C 2.574 179.445 176.870 0.002 0.000 1.077 201 L CA 1.710 56.519 54.840 -0.053 0.000 0.747 201 L CB -0.562 41.456 42.059 -0.070 0.000 0.896 201 L HN 0.217 nan 8.230 nan 0.000 0.432 202 Q N -0.310 119.459 119.800 -0.051 0.000 2.119 202 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 202 Q C 2.098 178.146 176.000 0.081 0.000 0.972 202 Q CA 1.870 57.702 55.803 0.047 0.000 0.847 202 Q CB -0.323 28.462 28.738 0.079 0.000 0.903 202 Q HN 0.632 nan 8.270 nan 0.000 0.433 203 I N -0.606 119.912 120.570 -0.087 0.000 2.315 203 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 203 I C 1.785 177.983 176.117 0.135 0.000 1.117 203 I CA 1.051 62.283 61.300 -0.113 0.000 1.404 203 I CB -0.306 37.380 38.000 -0.525 0.000 1.071 203 I HN 0.191 nan 8.210 nan 0.000 0.419 204 F N 0.866 120.822 119.950 0.011 0.000 2.186 204 F HA -0.181 4.346 4.527 0.000 0.000 0.299 204 F C 2.620 178.518 175.800 0.162 0.000 1.090 204 F CA 0.715 58.759 58.000 0.072 0.000 1.307 204 F CB -0.131 38.825 39.000 -0.073 0.000 1.019 204 F HN -0.100 nan 8.300 nan 0.000 0.489 205 K N 0.312 120.904 120.400 0.320 0.000 2.103 205 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 205 K C 1.338 178.077 176.600 0.231 0.000 1.048 205 K CA 1.536 57.965 56.287 0.236 0.000 0.930 205 K CB -0.386 32.224 32.500 0.183 0.000 0.716 205 K HN 0.258 nan 8.250 nan 0.000 0.444 206 D N -0.664 119.913 120.400 0.295 0.000 2.162 206 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 206 D C 1.099 177.542 176.300 0.238 0.000 0.967 206 D CA 1.099 55.265 54.000 0.276 0.000 0.840 206 D CB -0.075 40.996 40.800 0.453 0.000 0.972 206 D HN 0.338 nan 8.370 nan 0.000 0.482 207 G N 0.362 109.382 108.800 0.366 0.000 2.757 207 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.638 207 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.638 207 G C -2.056 172.786 174.900 -0.096 0.000 1.344 207 G CA -0.163 45.050 45.100 0.188 0.000 0.855 207 G HN 0.002 nan 8.290 nan 0.000 0.537 208 P HA -0.074 nan 4.420 nan 0.000 0.229 208 P C 1.782 179.029 177.300 -0.089 0.000 1.160 208 P CA 1.627 64.531 63.100 -0.326 0.000 0.777 208 P CB -0.011 31.507 31.700 -0.303 0.000 0.814 209 Q N 1.275 121.027 119.800 -0.080 0.000 2.112 209 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 209 Q C 1.985 177.910 176.000 -0.126 0.000 0.987 209 Q CA 1.652 57.414 55.803 -0.069 0.000 0.858 209 Q CB -0.918 27.786 28.738 -0.056 0.000 0.905 209 Q HN 0.333 nan 8.270 nan 0.000 0.420 210 K N -0.711 119.563 120.400 -0.210 0.000 2.276 210 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 210 K C 0.851 177.002 176.600 -0.749 0.000 1.052 210 K CA 0.328 56.297 56.287 -0.531 0.000 0.984 210 K CB 0.256 32.327 32.500 -0.715 0.000 0.836 210 K HN 0.248 nan 8.250 nan 0.000 0.490 211 W N 1.206 122.487 121.300 -0.032 0.000 2.870 211 W HA 0.265 4.925 4.660 0.000 0.000 0.358 211 W C -0.001 176.669 176.519 0.252 0.000 1.043 211 W CA -1.069 56.300 57.345 0.039 0.000 1.692 211 W CB 0.359 29.889 29.460 0.116 0.000 1.100 211 W HN -0.059 nan 8.180 nan 0.000 0.557 212 N N 1.067 119.980 118.700 0.355 0.000 2.411 212 N HA 0.164 4.904 4.740 -0.000 0.000 0.261 212 N C 1.204 176.931 175.510 0.361 0.000 1.248 212 N CA 1.986 55.209 53.050 0.287 0.000 0.885 212 N CB 0.773 39.339 38.487 0.131 0.000 1.062 212 N HN 0.308 nan 8.380 nan 0.000 0.471 213 G N 1.772 110.770 108.800 0.330 0.000 2.212 213 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 213 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 213 G C -0.038 175.024 174.900 0.270 0.000 0.978 213 G CA 0.603 45.875 45.100 0.286 0.000 0.632 213 G HN 0.792 nan 8.290 nan 0.000 0.537 214 H N 0.148 119.439 119.070 0.369 0.000 2.551 214 H HA 0.688 5.244 4.556 -0.000 0.000 0.358 214 H C 0.876 176.436 175.328 0.386 0.000 1.151 214 H CA 0.078 56.348 56.048 0.370 0.000 1.374 214 H CB 0.583 30.659 29.762 0.523 0.000 1.473 214 H HN 0.308 nan 8.280 nan 0.000 0.574 215 R N 1.965 122.697 120.500 0.388 0.000 2.393 215 R HA 0.512 4.852 4.340 -0.000 0.000 0.310 215 R C -0.712 175.727 176.300 0.231 0.000 0.968 215 R CA -0.480 55.816 56.100 0.327 0.000 0.867 215 R CB 1.202 31.541 30.300 0.066 0.000 1.124 215 R HN 0.515 nan 8.270 nan 0.000 0.450 216 I N 1.715 122.395 120.570 0.183 0.000 2.498 216 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 216 I C -0.281 175.778 176.117 -0.096 0.000 1.032 216 I CA -0.965 60.322 61.300 -0.022 0.000 1.073 216 I CB 2.227 40.066 38.000 -0.267 0.000 1.251 216 I HN 0.615 nan 8.210 nan 0.000 0.426 217 A N 7.382 129.993 122.820 -0.348 0.000 2.310 217 A HA 0.481 4.801 4.320 -0.000 0.000 0.300 217 A C -0.084 177.226 177.584 -0.457 0.000 1.269 217 A CA -0.308 51.290 52.037 -0.731 0.000 0.909 217 A CB 0.012 18.195 19.000 -1.362 0.000 1.144 217 A HN 0.768 nan 8.150 nan 0.000 0.540 218 L N 3.548 124.625 121.223 -0.244 0.000 2.391 218 L HA 0.204 4.544 4.340 -0.000 0.000 0.249 218 L C 0.582 177.380 176.870 -0.119 0.000 1.308 218 L CA 0.166 54.904 54.840 -0.169 0.000 1.209 218 L CB -0.260 41.796 42.059 -0.006 0.000 1.401 218 L HN 0.758 nan 8.230 nan 0.000 0.416 219 T N -0.440 113.913 114.554 -0.335 0.000 2.952 219 T HA 0.423 4.773 4.350 -0.000 0.000 0.305 219 T C 0.005 174.414 174.700 -0.485 0.000 1.064 219 T CA -0.313 61.663 62.100 -0.206 0.000 1.008 219 T CB 0.919 69.707 68.868 -0.133 0.000 1.078 219 T HN 0.217 nan 8.240 nan 0.000 0.459 220 F N 2.462 122.223 119.950 -0.315 0.000 2.682 220 F HA 0.388 4.915 4.527 -0.000 0.000 0.308 220 F C 0.936 176.200 175.800 -0.893 0.000 1.093 220 F CA -0.523 57.056 58.000 -0.702 0.000 1.244 220 F CB 0.690 39.187 39.000 -0.839 0.000 1.052 220 F HN 0.731 nan 8.300 nan 0.000 0.573 221 E N -0.591 119.441 120.200 -0.279 0.000 2.431 221 E HA 0.326 4.676 4.350 -0.000 0.000 0.287 221 E C -1.327 175.304 176.600 0.050 0.000 1.032 221 E CA -0.967 55.339 56.400 -0.156 0.000 0.839 221 E CB 1.245 30.906 29.700 -0.065 0.000 1.218 221 E HN -0.042 nan 8.360 nan 0.000 0.424 222 T N 1.354 115.951 114.554 0.071 0.000 2.807 222 T HA 0.731 5.081 4.350 -0.000 0.000 0.279 222 T C -0.157 174.666 174.700 0.205 0.000 0.993 222 T CA -0.733 61.455 62.100 0.148 0.000 0.970 222 T CB 0.673 69.573 68.868 0.052 0.000 0.950 222 T HN 0.456 nan 8.240 nan 0.000 0.441 223 L N 2.072 123.512 121.223 0.362 0.000 2.409 223 L HA 0.695 5.035 4.340 -0.000 0.000 0.262 223 L C 0.287 177.340 176.870 0.306 0.000 0.992 223 L CA -1.269 53.723 54.840 0.254 0.000 0.817 223 L CB 2.545 44.666 42.059 0.104 0.000 1.350 223 L HN 0.883 nan 8.230 nan 0.000 0.411 224 S N 0.028 115.829 115.700 0.168 0.000 2.585 224 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 224 S C -2.097 172.558 174.600 0.091 0.000 1.241 224 S CA -1.221 57.045 58.200 0.110 0.000 1.041 224 S CB 1.652 64.882 63.200 0.049 0.000 0.987 224 S HN 0.413 nan 8.310 nan 0.000 0.512 225 P HA -0.207 nan 4.420 nan 0.000 0.219 225 P C 1.553 178.792 177.300 -0.102 0.000 1.158 225 P CA 1.180 64.131 63.100 -0.247 0.000 0.895 225 P CB -0.163 30.670 31.700 -1.445 0.000 0.792 226 V N -0.516 119.320 119.914 -0.128 0.000 2.282 226 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 226 V C 2.482 178.625 176.094 0.082 0.000 1.057 226 V CA 2.074 64.394 62.300 0.033 0.000 1.032 226 V CB -1.357 30.488 31.823 0.037 0.000 0.645 226 V HN 0.237 nan 8.190 nan 0.000 0.447 227 Q N -0.652 119.189 119.800 0.068 0.000 2.079 227 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 227 Q C 2.343 178.379 176.000 0.061 0.000 0.974 227 Q CA 1.651 57.493 55.803 0.064 0.000 0.840 227 Q CB -0.385 28.389 28.738 0.059 0.000 0.898 227 Q HN 0.553 nan 8.270 nan 0.000 0.430 228 V N 0.507 120.462 119.914 0.068 0.000 2.332 228 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 228 V C 2.320 178.477 176.094 0.105 0.000 1.055 228 V CA 1.658 63.961 62.300 0.005 0.000 1.038 228 V CB -0.576 31.254 31.823 0.011 0.000 0.651 228 V HN 0.524 nan 8.190 nan 0.000 0.450 229 C N -0.045 119.341 119.300 0.143 0.000 2.440 229 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 229 C C 3.076 178.154 174.990 0.146 0.000 1.295 229 C CA 0.506 59.600 59.018 0.128 0.000 1.738 229 C CB -1.297 26.576 27.740 0.220 0.000 1.987 229 C HN 0.639 nan 8.230 nan 0.000 0.492 230 A N 0.727 123.618 122.820 0.119 0.000 1.902 230 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 230 A C 2.368 179.997 177.584 0.074 0.000 1.181 230 A CA 2.136 54.227 52.037 0.090 0.000 0.623 230 A CB -0.903 18.138 19.000 0.069 0.000 0.818 230 A HN 0.562 nan 8.150 nan 0.000 0.443 231 A N -1.102 121.756 122.820 0.064 0.000 1.877 231 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 231 A C 1.968 179.529 177.584 -0.037 0.000 1.186 231 A CA 1.612 53.646 52.037 -0.006 0.000 0.620 231 A CB -0.777 18.192 19.000 -0.053 0.000 0.822 231 A HN 0.446 nan 8.150 nan 0.000 0.443 232 F N 0.159 120.019 119.950 -0.149 0.000 2.102 232 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 232 F C 3.011 178.770 175.800 -0.068 0.000 1.105 232 F CA 1.629 59.529 58.000 -0.167 0.000 1.239 232 F CB -0.670 38.144 39.000 -0.309 0.000 0.991 232 F HN 0.251 nan 8.300 nan 0.000 0.474 233 S N -0.252 115.547 115.700 0.166 0.000 2.383 233 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 233 S C 2.253 176.901 174.600 0.080 0.000 1.030 233 S CA 1.437 59.713 58.200 0.126 0.000 1.002 233 S CB -0.160 63.108 63.200 0.115 0.000 0.829 233 S HN 0.320 nan 8.310 nan 0.000 0.467 234 R N 0.180 120.707 120.500 0.044 0.000 2.075 234 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 234 R C 2.700 178.998 176.300 -0.004 0.000 1.114 234 R CA 1.093 57.203 56.100 0.017 0.000 0.972 234 R CB -0.511 29.788 30.300 -0.001 0.000 0.869 234 R HN 0.463 nan 8.270 nan 0.000 0.437 235 A N 1.118 123.913 122.820 -0.042 0.000 1.873 235 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 235 A C 1.996 179.576 177.584 -0.006 0.000 1.186 235 A CA 1.201 53.196 52.037 -0.070 0.000 0.616 235 A CB -0.375 18.515 19.000 -0.182 0.000 0.823 235 A HN 0.183 nan 8.150 nan 0.000 0.442 236 L N -1.136 120.117 121.223 0.049 0.000 2.567 236 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 236 L C -0.191 176.767 176.870 0.147 0.000 1.119 236 L CA -0.120 54.804 54.840 0.140 0.000 0.871 236 L CB -0.479 41.710 42.059 0.217 0.000 1.036 236 L HN 0.349 nan 8.230 nan 0.000 0.459 237 N N 2.254 121.016 118.700 0.103 0.000 2.671 237 N HA -0.148 4.592 4.740 -0.000 0.000 0.261 237 N C -0.536 175.048 175.510 0.124 0.000 1.053 237 N CA 0.734 53.841 53.050 0.094 0.000 0.732 237 N CB -0.489 38.042 38.487 0.074 0.000 0.887 237 N HN 0.343 nan 8.380 nan 0.000 0.546 238 R N 0.215 120.800 120.500 0.142 0.000 2.795 238 R HA 0.421 4.761 4.340 -0.000 0.000 0.268 238 R C 0.236 176.617 176.300 0.136 0.000 1.041 238 R CA -0.741 55.453 56.100 0.157 0.000 0.927 238 R CB 1.129 31.583 30.300 0.257 0.000 1.235 238 R HN 0.132 nan 8.270 nan 0.000 0.463 239 R N 0.606 121.177 120.500 0.119 0.000 2.265 239 R HA 0.462 4.802 4.340 -0.000 0.000 0.314 239 R C -0.568 175.818 176.300 0.143 0.000 1.053 239 R CA -0.349 55.814 56.100 0.105 0.000 0.931 239 R CB 0.989 31.334 30.300 0.074 0.000 1.024 239 R HN 0.163 nan 8.270 nan 0.000 0.457 240 V N 2.786 122.786 119.914 0.145 0.000 2.588 240 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 240 V C -0.278 175.910 176.094 0.156 0.000 1.042 240 V CA -0.596 61.806 62.300 0.170 0.000 0.877 240 V CB 2.321 34.240 31.823 0.161 0.000 0.996 240 V HN 0.790 nan 8.190 nan 0.000 0.425 241 T N 3.726 118.384 114.554 0.173 0.000 2.893 241 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 241 T C -1.382 173.454 174.700 0.227 0.000 1.027 241 T CA -0.440 61.762 62.100 0.171 0.000 0.988 241 T CB 1.619 70.555 68.868 0.113 0.000 1.043 241 T HN 0.513 nan 8.240 nan 0.000 0.461 242 Y N 2.297 122.649 120.300 0.087 0.000 2.334 242 Y HA 0.630 5.180 4.550 0.000 0.000 0.328 242 Y C -0.941 174.922 175.900 -0.062 0.000 1.130 242 Y CA -0.813 57.304 58.100 0.029 0.000 1.163 242 Y CB 0.961 39.410 38.460 -0.017 0.000 1.207 242 Y HN 0.390 nan 8.280 nan 0.000 0.471 243 V N 6.662 125.954 119.914 -1.036 0.000 2.419 243 V HA 0.185 4.305 4.120 -0.000 0.000 0.287 243 V C -0.696 174.740 176.094 -1.098 0.000 1.017 243 V CA -0.989 60.788 62.300 -0.872 0.000 0.844 243 V CB 1.286 32.541 31.823 -0.948 0.000 1.011 243 V HN 0.684 nan 8.190 nan 0.000 0.429 244 Q N 4.409 123.808 119.800 -0.668 0.000 2.296 244 Q HA 0.347 4.687 4.340 -0.000 0.000 0.263 244 Q C -0.625 175.192 176.000 -0.306 0.000 1.026 244 Q CA 0.066 55.647 55.803 -0.370 0.000 0.912 244 Q CB 1.478 30.206 28.738 -0.018 0.000 1.198 244 Q HN 0.784 nan 8.270 nan 0.000 0.407 245 V N 3.098 122.837 119.914 -0.292 0.000 2.581 245 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 245 V C -2.288 173.709 176.094 -0.162 0.000 1.041 245 V CA -2.040 60.131 62.300 -0.216 0.000 0.907 245 V CB 1.633 33.338 31.823 -0.198 0.000 0.994 245 V HN 0.512 nan 8.190 nan 0.000 0.442 246 P HA 0.020 nan 4.420 nan 0.000 0.218 246 P C 0.080 177.309 177.300 -0.118 0.000 1.149 246 P CA 1.379 64.414 63.100 -0.109 0.000 0.817 246 P CB 0.199 31.846 31.700 -0.088 0.000 0.785 247 K N -1.048 119.281 120.400 -0.118 0.000 2.328 247 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 247 K C -0.959 175.559 176.600 -0.137 0.000 0.955 247 K CA -1.101 55.114 56.287 -0.121 0.000 0.817 247 K CB 2.510 34.953 32.500 -0.095 0.000 1.208 247 K HN -0.402 nan 8.250 nan 0.000 0.432 248 V N 3.055 122.874 119.914 -0.159 0.000 2.446 248 V HA -0.022 4.098 4.120 -0.000 0.000 0.276 248 V C 0.014 176.034 176.094 -0.125 0.000 1.030 248 V CA 0.091 62.288 62.300 -0.170 0.000 1.033 248 V CB -0.046 31.650 31.823 -0.212 0.000 0.993 248 V HN 0.663 nan 8.190 nan 0.000 0.477 249 E N 5.847 125.996 120.200 -0.085 0.000 2.159 249 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 249 E C -0.487 176.077 176.600 -0.060 0.000 1.138 249 E CA 0.037 56.405 56.400 -0.054 0.000 0.915 249 E CB 0.518 30.209 29.700 -0.016 0.000 1.028 249 E HN 0.581 nan 8.360 nan 0.000 0.423 250 I N 4.292 124.817 120.570 -0.075 0.000 2.282 250 I HA 0.046 4.216 4.170 -0.000 0.000 0.290 250 I C 0.790 176.883 176.117 -0.040 0.000 1.090 250 I CA -0.207 61.043 61.300 -0.083 0.000 1.231 250 I CB 0.376 38.302 38.000 -0.123 0.000 1.434 250 I HN 0.340 nan 8.210 nan 0.000 0.487 251 K N 4.996 125.392 120.400 -0.006 0.000 2.437 251 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 251 K C -0.043 176.576 176.600 0.032 0.000 1.024 251 K CA 0.086 56.382 56.287 0.015 0.000 1.148 251 K CB 0.102 32.622 32.500 0.032 0.000 0.860 251 K HN 0.546 nan 8.250 nan 0.000 0.515 252 V N -3.033 116.892 119.914 0.017 0.000 3.206 252 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 252 V C -1.293 174.795 176.094 -0.010 0.000 1.257 252 V CA -1.562 60.753 62.300 0.025 0.000 1.057 252 V CB 1.639 33.500 31.823 0.063 0.000 1.075 252 V HN -0.114 nan 8.190 nan 0.000 0.443 253 N N 2.475 121.174 118.700 -0.002 0.000 2.402 253 N HA 0.595 5.335 4.740 -0.000 0.000 0.252 253 N C -0.359 175.138 175.510 -0.020 0.000 1.118 253 N CA -0.124 52.919 53.050 -0.012 0.000 0.945 253 N CB 0.346 38.833 38.487 0.001 0.000 1.147 253 N HN 0.888 nan 8.380 nan 0.000 0.495 254 I N -0.574 119.973 120.570 -0.038 0.000 2.562 254 I HA 0.722 4.892 4.170 -0.000 0.000 0.301 254 I C -2.171 173.946 176.117 -0.000 0.000 1.003 254 I CA -2.358 58.928 61.300 -0.022 0.000 1.127 254 I CB 1.932 39.875 38.000 -0.095 0.000 1.304 254 I HN 0.213 nan 8.210 nan 0.000 0.446 255 P HA -0.024 nan 4.420 nan 0.000 0.269 255 P C 0.897 178.218 177.300 0.036 0.000 1.209 255 P CA -0.240 62.880 63.100 0.033 0.000 0.776 255 P CB 1.834 33.557 31.700 0.037 0.000 0.876 256 V N 3.456 123.378 119.914 0.013 0.000 2.250 256 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 256 V C 2.367 178.472 176.094 0.019 0.000 1.065 256 V CA 3.137 65.439 62.300 0.003 0.000 1.039 256 V CB -1.593 30.228 31.823 -0.002 0.000 0.647 256 V HN 0.836 nan 8.190 nan 0.000 0.446 257 G N -1.969 106.848 108.800 0.029 0.000 2.574 257 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.220 257 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.220 257 G C 1.662 176.611 174.900 0.081 0.000 1.173 257 G CA 1.607 46.727 45.100 0.032 0.000 0.772 257 G HN 0.718 nan 8.290 nan 0.000 0.585 258 Y N 0.899 121.159 120.300 -0.066 0.000 2.242 258 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 258 Y C 3.129 178.978 175.900 -0.086 0.000 1.137 258 Y CA 1.220 59.272 58.100 -0.080 0.000 1.181 258 Y CB 0.004 38.422 38.460 -0.071 0.000 0.989 258 Y HN 0.180 nan 8.280 nan 0.000 0.527 259 R N 0.794 121.291 120.500 -0.005 0.000 2.081 259 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 259 R C 1.903 178.156 176.300 -0.077 0.000 1.131 259 R CA 2.085 58.117 56.100 -0.114 0.000 0.960 259 R CB -0.163 30.085 30.300 -0.088 0.000 0.856 259 R HN 0.474 nan 8.270 nan 0.000 0.436 260 E N -0.071 120.109 120.200 -0.034 0.000 2.077 260 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 260 E C 2.019 178.583 176.600 -0.059 0.000 0.989 260 E CA 1.382 57.757 56.400 -0.042 0.000 0.800 260 E CB -0.084 29.600 29.700 -0.027 0.000 0.746 260 E HN 0.313 nan 8.360 nan 0.000 0.452 261 Q N 1.243 121.022 119.800 -0.035 0.000 2.096 261 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 261 Q C 1.998 177.924 176.000 -0.124 0.000 0.982 261 Q CA 1.448 57.196 55.803 -0.091 0.000 0.850 261 Q CB -0.183 28.543 28.738 -0.020 0.000 0.901 261 Q HN 0.294 nan 8.270 nan 0.000 0.422 262 L N -0.038 121.132 121.223 -0.088 0.000 2.109 262 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 262 L C 2.340 179.120 176.870 -0.150 0.000 1.086 262 L CA 1.357 56.105 54.840 -0.154 0.000 0.760 262 L CB -0.474 41.434 42.059 -0.252 0.000 0.910 262 L HN 0.308 nan 8.230 nan 0.000 0.437 263 E N 0.505 120.631 120.200 -0.123 0.000 2.085 263 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 263 E C 2.335 178.883 176.600 -0.088 0.000 0.994 263 E CA 1.224 57.565 56.400 -0.099 0.000 0.801 263 E CB -0.208 29.446 29.700 -0.077 0.000 0.743 263 E HN 0.511 nan 8.360 nan 0.000 0.453 264 A N 1.478 124.240 122.820 -0.096 0.000 1.877 264 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 264 A C 2.223 179.757 177.584 -0.084 0.000 1.186 264 A CA 1.247 53.229 52.037 -0.093 0.000 0.620 264 A CB -0.701 18.223 19.000 -0.126 0.000 0.822 264 A HN 0.149 nan 8.150 nan 0.000 0.443 265 I N -0.285 120.229 120.570 -0.094 0.000 2.264 265 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 265 I C 2.455 178.599 176.117 0.045 0.000 1.111 265 I CA 1.692 63.017 61.300 0.042 0.000 1.382 265 I CB -0.590 37.331 38.000 -0.131 0.000 1.060 265 I HN 0.458 nan 8.210 nan 0.000 0.418 266 E N 0.485 120.636 120.200 -0.082 0.000 2.058 266 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 266 E C 2.322 178.889 176.600 -0.054 0.000 0.997 266 E CA 1.607 57.947 56.400 -0.101 0.000 0.801 266 E CB -0.135 29.498 29.700 -0.111 0.000 0.746 266 E HN 0.333 nan 8.360 nan 0.000 0.450 267 V N 0.873 120.767 119.914 -0.034 0.000 2.270 267 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 267 V C 2.375 178.482 176.094 0.021 0.000 1.043 267 V CA 1.350 63.661 62.300 0.019 0.000 1.014 267 V CB -0.511 31.345 31.823 0.056 0.000 0.645 267 V HN 0.116 nan 8.190 nan 0.000 0.447 268 V N -0.441 119.382 119.914 -0.152 0.000 2.295 268 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 268 V C 2.129 177.802 176.094 -0.702 0.000 1.049 268 V CA 2.416 64.381 62.300 -0.558 0.000 1.024 268 V CB -0.646 30.614 31.823 -0.938 0.000 0.648 268 V HN 0.507 nan 8.190 nan 0.000 0.447 269 F N 0.083 119.920 119.950 -0.188 0.000 2.505 269 F HA 0.301 4.828 4.527 -0.000 0.000 0.289 269 F C 2.235 177.988 175.800 -0.079 0.000 1.101 269 F CA 0.797 58.746 58.000 -0.086 0.000 1.446 269 F CB -0.956 38.085 39.000 0.069 0.000 1.123 269 F HN 0.139 nan 8.300 nan 0.000 0.564 270 G N -0.492 108.327 108.800 0.032 0.000 2.411 270 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 270 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 270 G C 1.491 176.361 174.900 -0.050 0.000 1.166 270 G CA 0.599 45.681 45.100 -0.031 0.000 0.802 270 G HN 0.377 nan 8.290 nan 0.000 0.533 271 E N -0.637 119.519 120.200 -0.074 0.000 2.127 271 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 271 E C 1.757 178.224 176.600 -0.222 0.000 0.964 271 E CA 0.152 56.461 56.400 -0.152 0.000 0.832 271 E CB 0.006 29.592 29.700 -0.190 0.000 0.790 271 E HN 0.494 nan 8.360 nan 0.000 0.465 272 H N 0.245 119.256 119.070 -0.098 0.000 2.551 272 H HA 0.137 4.693 4.556 0.000 0.000 0.271 272 H C 0.053 175.303 175.328 -0.129 0.000 0.984 272 H CA 0.456 56.465 56.048 -0.065 0.000 1.164 272 H CB 0.759 30.461 29.762 -0.099 0.000 1.437 272 H HN 0.037 nan 8.280 nan 0.000 0.550 273 K N -0.283 120.081 120.400 -0.060 0.000 3.020 273 K HA -0.164 4.156 4.320 -0.000 0.000 0.266 273 K C 0.432 176.947 176.600 -0.142 0.000 1.067 273 K CA 0.660 56.923 56.287 -0.040 0.000 0.780 273 K CB -2.403 30.116 32.500 0.033 0.000 1.220 273 K HN 0.390 nan 8.250 nan 0.000 0.483 274 A N 1.043 123.576 122.820 -0.478 0.000 2.386 274 A HA 0.441 4.761 4.320 -0.000 0.000 0.246 274 A C -1.855 175.505 177.584 -0.373 0.000 1.089 274 A CA -0.736 50.876 52.037 -0.709 0.000 0.790 274 A CB 0.029 17.943 19.000 -1.810 0.000 1.042 274 A HN 0.047 nan 8.150 nan 0.000 0.497 275 P HA 0.200 nan 4.420 nan 0.000 0.277 275 P C 0.100 177.547 177.300 0.245 0.000 1.240 275 P CA -0.221 62.941 63.100 0.102 0.000 0.798 275 P CB 0.340 32.133 31.700 0.155 0.000 0.979 276 Y N 1.348 121.772 120.300 0.207 0.000 2.224 276 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 276 Y C 0.483 176.342 175.900 -0.068 0.000 1.146 276 Y CA 1.474 59.679 58.100 0.175 0.000 1.182 276 Y CB -0.157 38.111 38.460 -0.321 0.000 0.983 276 Y HN 0.146 nan 8.280 nan 0.000 0.524 277 F N 2.790 122.915 119.950 0.292 0.000 2.344 277 F HA 0.349 4.876 4.527 0.000 0.000 0.344 277 F C -1.632 174.238 175.800 0.116 0.000 1.140 277 F CA -3.499 54.584 58.000 0.138 0.000 1.256 277 F CB 0.393 39.355 39.000 -0.064 0.000 1.573 277 F HN 0.001 nan 8.300 nan 0.000 0.547 278 P HA -0.105 nan 4.420 nan 0.000 0.236 278 P C 0.276 177.445 177.300 -0.219 0.000 1.172 278 P CA 0.761 63.950 63.100 0.148 0.000 0.759 278 P CB 0.361 32.235 31.700 0.290 0.000 0.843 279 L N 0.263 121.328 121.223 -0.264 0.000 2.439 279 L HA 0.121 4.461 4.340 -0.000 0.000 0.269 279 L C -0.943 175.710 176.870 -0.361 0.000 1.179 279 L CA -1.817 52.664 54.840 -0.598 0.000 0.828 279 L CB 0.060 41.815 42.059 -0.506 0.000 1.106 279 L HN -0.220 nan 8.230 nan 0.000 0.467 280 P HA -0.190 nan 4.420 nan 0.000 0.215 280 P C 1.114 178.282 177.300 -0.221 0.000 1.157 280 P CA 1.132 64.100 63.100 -0.220 0.000 0.863 280 P CB 0.098 31.684 31.700 -0.191 0.000 0.787 281 E N -0.791 119.185 120.200 -0.374 0.000 2.273 281 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 281 E C 0.064 176.466 176.600 -0.330 0.000 1.002 281 E CA 0.772 56.919 56.400 -0.422 0.000 0.828 281 E CB -0.955 28.347 29.700 -0.663 0.000 0.747 281 E HN 0.321 nan 8.360 nan 0.000 0.491 282 F N 1.568 121.408 119.950 -0.183 0.000 2.329 282 F HA 0.333 4.860 4.527 0.000 0.000 0.362 282 F C 0.177 175.933 175.800 -0.073 0.000 1.113 282 F CA -0.857 57.041 58.000 -0.168 0.000 1.212 282 F CB 0.931 39.798 39.000 -0.223 0.000 1.509 282 F HN -0.098 nan 8.300 nan 0.000 0.546 283 S N 0.729 116.501 115.700 0.119 0.000 2.873 283 S HA 0.616 5.086 4.470 -0.000 0.000 0.303 283 S C -0.632 174.000 174.600 0.053 0.000 1.222 283 S CA -0.972 57.275 58.200 0.078 0.000 0.923 283 S CB 1.303 64.533 63.200 0.049 0.000 1.286 283 S HN 0.657 nan 8.310 nan 0.000 0.571 317 V N 0.857 120.727 119.914 -0.074 0.000 3.635 317 V HA 0.072 4.192 4.120 -0.000 0.000 0.266 317 V C 1.513 177.469 176.094 -0.229 0.000 1.316 317 V CA 1.653 63.869 62.300 -0.140 0.000 1.060 317 V CB 0.599 32.309 31.823 -0.189 0.000 0.820 317 V HN 0.927 nan 8.190 nan 0.000 0.447 318 T N -3.300 111.122 114.554 -0.220 0.000 3.160 318 T HA -0.066 4.284 4.350 -0.000 0.000 0.257 318 T C 1.271 175.794 174.700 -0.295 0.000 1.147 318 T CA 0.864 62.767 62.100 -0.329 0.000 1.064 318 T CB -0.395 68.279 68.868 -0.323 0.000 0.949 318 T HN 0.507 nan 8.240 nan 0.000 0.526 319 D N 2.056 122.352 120.400 -0.174 0.000 2.137 319 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 319 D C 2.130 178.373 176.300 -0.095 0.000 0.993 319 D CA 1.359 55.299 54.000 -0.099 0.000 0.846 319 D CB -0.073 40.702 40.800 -0.042 0.000 0.990 319 D HN 0.358 nan 8.370 nan 0.000 0.448 320 E N 0.922 121.073 120.200 -0.080 0.000 2.070 320 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 320 E C 2.108 178.625 176.600 -0.139 0.000 1.004 320 E CA 0.960 57.340 56.400 -0.033 0.000 0.805 320 E CB -0.447 29.254 29.700 0.001 0.000 0.744 320 E HN 0.249 nan 8.360 nan 0.000 0.451 321 A N 1.796 124.403 122.820 -0.354 0.000 1.851 321 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 321 A C 2.186 179.543 177.584 -0.378 0.000 1.195 321 A CA 1.867 53.526 52.037 -0.630 0.000 0.622 321 A CB -0.625 17.593 19.000 -1.303 0.000 0.831 321 A HN 0.163 nan 8.150 nan 0.000 0.444 322 R N -0.608 119.698 120.500 -0.324 0.000 2.159 322 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 322 R C 2.273 178.683 176.300 0.184 0.000 1.131 322 R CA 1.564 57.697 56.100 0.054 0.000 0.982 322 R CB -0.289 30.006 30.300 -0.008 0.000 0.868 322 R HN 0.620 nan 8.270 nan 0.000 0.453 323 K N 0.944 121.410 120.400 0.111 0.000 2.155 323 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 323 K C 1.947 178.676 176.600 0.215 0.000 1.052 323 K CA 0.728 57.106 56.287 0.152 0.000 0.948 323 K CB 0.126 32.701 32.500 0.125 0.000 0.728 323 K HN 0.090 nan 8.250 nan 0.000 0.448 324 L N -0.674 120.685 121.223 0.227 0.000 2.131 324 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 324 L C 0.864 177.993 176.870 0.431 0.000 1.087 324 L CA 0.484 55.484 54.840 0.267 0.000 0.767 324 L CB 0.110 42.256 42.059 0.145 0.000 0.917 324 L HN 0.284 nan 8.230 nan 0.000 0.441 325 W N -1.152 120.317 121.300 0.282 0.000 2.884 325 W HA 0.226 4.886 4.660 0.000 0.000 0.336 325 W C -0.323 176.453 176.519 0.428 0.000 1.038 325 W CA -0.659 56.864 57.345 0.296 0.000 1.247 325 W CB 1.742 31.362 29.460 0.266 0.000 1.351 325 W HN -0.315 nan 8.180 nan 0.000 0.446 326 S N 2.865 118.605 115.700 0.068 0.000 2.557 326 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 326 S C 0.995 175.259 174.600 -0.560 0.000 0.969 326 S CA 0.131 58.309 58.200 -0.036 0.000 0.927 326 S CB 0.959 64.185 63.200 0.043 0.000 0.806 326 S HN 0.612 nan 8.310 nan 0.000 0.489 327 G N 2.149 110.015 108.800 -1.556 0.000 3.820 327 G HA2 0.198 4.159 3.960 -0.000 0.000 0.293 327 G HA3 0.198 4.159 3.960 -0.000 0.000 0.293 327 G C 0.317 174.498 174.900 -1.198 0.000 1.152 327 G CA -0.834 43.372 45.100 -1.491 0.000 0.921 327 G HN 0.464 nan 8.290 nan 0.000 0.544 328 W N -0.014 120.632 121.300 -1.090 0.000 2.112 328 W HA 0.481 5.141 4.660 -0.000 0.000 0.349 328 W C -0.201 176.021 176.519 -0.495 0.000 1.289 328 W CA -1.193 55.698 57.345 -0.756 0.000 1.256 328 W CB 0.448 29.393 29.460 -0.860 0.000 1.148 328 W HN 0.040 nan 8.180 nan 0.000 0.590 329 R N 2.791 123.117 120.500 -0.289 0.000 2.295 329 R HA 0.102 4.442 4.340 -0.000 0.000 0.324 329 R C 0.082 176.386 176.300 0.008 0.000 0.968 329 R CA -0.466 55.386 56.100 -0.414 0.000 0.837 329 R CB 0.602 30.446 30.300 -0.761 0.000 1.133 329 R HN 0.519 nan 8.270 nan 0.000 0.450 330 D N 3.872 124.268 120.400 -0.006 0.000 2.423 330 D HA -0.032 4.608 4.640 -0.000 0.000 0.255 330 D C 0.949 177.266 176.300 0.028 0.000 1.174 330 D CA -0.573 53.530 54.000 0.172 0.000 1.008 330 D CB 0.656 41.535 40.800 0.132 0.000 1.101 330 D HN 0.414 nan 8.370 nan 0.000 0.516 331 M N 0.050 119.645 119.600 -0.009 0.000 2.080 331 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 331 M C 1.906 178.092 176.300 -0.190 0.000 1.068 331 M CA 1.859 57.084 55.300 -0.125 0.000 1.109 331 M CB -0.793 31.678 32.600 -0.216 0.000 1.342 331 M HN 0.698 nan 8.290 nan 0.000 0.405 332 E N -0.660 119.439 120.200 -0.168 0.000 2.085 332 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 332 E C 2.003 178.488 176.600 -0.193 0.000 0.994 332 E CA 1.670 57.950 56.400 -0.202 0.000 0.801 332 E CB -0.260 29.360 29.700 -0.134 0.000 0.743 332 E HN 0.722 nan 8.360 nan 0.000 0.453 333 E N -0.678 119.431 120.200 -0.152 0.000 2.072 333 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 333 E C 1.953 178.458 176.600 -0.157 0.000 0.985 333 E CA 1.041 57.348 56.400 -0.155 0.000 0.801 333 E CB -0.229 29.367 29.700 -0.172 0.000 0.750 333 E HN 0.382 nan 8.360 nan 0.000 0.452 334 Y N 0.929 121.105 120.300 -0.206 0.000 2.089 334 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 334 Y C 2.151 177.930 175.900 -0.202 0.000 1.139 334 Y CA 2.078 60.078 58.100 -0.168 0.000 1.123 334 Y CB -0.792 37.576 38.460 -0.153 0.000 0.980 334 Y HN 0.087 nan 8.280 nan 0.000 0.493 335 A N 1.308 123.906 122.820 -0.371 0.000 1.903 335 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 335 A C 2.413 179.808 177.584 -0.314 0.000 1.191 335 A CA 2.150 53.811 52.037 -0.626 0.000 0.638 335 A CB -0.867 17.387 19.000 -1.243 0.000 0.823 335 A HN 0.504 nan 8.150 nan 0.000 0.451 336 R N -0.466 119.872 120.500 -0.271 0.000 2.070 336 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 336 R C 1.975 178.177 176.300 -0.163 0.000 1.147 336 R CA 1.772 57.773 56.100 -0.165 0.000 0.924 336 R CB -0.559 29.652 30.300 -0.147 0.000 0.827 336 R HN 0.583 nan 8.270 nan 0.000 0.431 337 E N 0.083 120.170 120.200 -0.187 0.000 2.158 337 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 337 E C 2.015 178.497 176.600 -0.198 0.000 0.982 337 E CA 0.926 57.227 56.400 -0.164 0.000 0.823 337 E CB 0.163 29.786 29.700 -0.127 0.000 0.766 337 E HN 0.212 nan 8.360 nan 0.000 0.468 338 V N 0.260 119.971 119.914 -0.338 0.000 2.743 338 V HA -0.035 4.085 4.120 -0.000 0.000 0.237 338 V C 1.960 177.855 176.094 -0.331 0.000 1.113 338 V CA 0.305 62.388 62.300 -0.362 0.000 1.141 338 V CB -0.684 30.863 31.823 -0.460 0.000 0.873 338 V HN 0.011 nan 8.190 nan 0.000 0.486 339 F N 2.973 122.452 119.950 -0.786 0.000 2.063 339 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 339 F C -0.223 175.553 175.800 -0.039 0.000 1.099 339 F CA 2.478 60.293 58.000 -0.308 0.000 1.220 339 F CB -1.924 36.975 39.000 -0.168 0.000 0.972 339 F HN 0.193 nan 8.300 nan 0.000 0.487 340 P HA -0.201 nan 4.420 nan 0.000 0.215 340 P C 2.157 179.269 177.300 -0.312 0.000 1.157 340 P CA 2.357 65.246 63.100 -0.352 0.000 0.874 340 P CB -0.128 31.396 31.700 -0.293 0.000 0.790 341 I N -0.702 119.747 120.570 -0.202 0.000 2.315 341 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 341 I C 2.286 178.350 176.117 -0.088 0.000 1.117 341 I CA 1.442 62.654 61.300 -0.146 0.000 1.404 341 I CB -0.650 37.285 38.000 -0.108 0.000 1.071 341 I HN 0.001 nan 8.210 nan 0.000 0.419 342 E N 0.573 120.750 120.200 -0.037 0.000 2.047 342 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 342 E C 2.111 178.728 176.600 0.028 0.000 0.987 342 E CA 0.939 57.371 56.400 0.052 0.000 0.799 342 E CB -0.082 29.730 29.700 0.187 0.000 0.752 342 E HN 0.414 nan 8.360 nan 0.000 0.449 343 E N 1.015 121.196 120.200 -0.031 0.000 2.033 343 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 343 E C 2.025 178.595 176.600 -0.050 0.000 1.011 343 E CA 1.155 57.548 56.400 -0.012 0.000 0.815 343 E CB -0.380 29.313 29.700 -0.011 0.000 0.755 343 E HN 0.368 nan 8.360 nan 0.000 0.451 344 E N 0.519 120.620 120.200 -0.166 0.000 2.130 344 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 344 E C 1.802 178.354 176.600 -0.078 0.000 0.998 344 E CA 1.236 57.536 56.400 -0.166 0.000 0.806 344 E CB -0.069 29.497 29.700 -0.224 0.000 0.738 344 E HN 0.194 nan 8.360 nan 0.000 0.459 345 A N 0.527 123.319 122.820 -0.047 0.000 2.168 345 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 345 A C 1.308 178.900 177.584 0.013 0.000 1.152 345 A CA 0.568 52.598 52.037 -0.012 0.000 0.716 345 A CB -0.033 18.970 19.000 0.005 0.000 0.794 345 A HN 0.189 nan 8.150 nan 0.000 0.465 346 N N -0.163 118.549 118.700 0.020 0.000 2.376 346 N HA 0.219 4.959 4.740 -0.000 0.000 0.249 346 N C 0.906 176.434 175.510 0.031 0.000 1.140 346 N CA 0.762 53.835 53.050 0.039 0.000 0.870 346 N CB 0.424 38.942 38.487 0.052 0.000 1.124 346 N HN 0.517 nan 8.380 nan 0.000 0.505 347 G N 0.591 109.399 108.800 0.014 0.000 2.168 347 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 347 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 347 G C 0.078 174.988 174.900 0.016 0.000 0.997 347 G CA 0.307 45.414 45.100 0.012 0.000 0.708 347 G HN 0.312 nan 8.290 nan 0.000 0.520 348 L N -0.165 121.065 121.223 0.012 0.000 2.416 348 L HA 0.692 5.032 4.340 -0.000 0.000 0.263 348 L C 1.066 177.892 176.870 -0.073 0.000 1.065 348 L CA -0.088 54.778 54.840 0.043 0.000 0.798 348 L CB 1.057 43.213 42.059 0.162 0.000 1.267 348 L HN 0.278 nan 8.230 nan 0.000 0.467 349 D N -1.855 118.498 120.400 -0.079 0.000 2.475 349 D HA -0.105 4.535 4.640 -0.000 0.000 0.306 349 D C 1.202 177.384 176.300 -0.196 0.000 1.304 349 D CA -0.197 53.693 54.000 -0.184 0.000 0.862 349 D CB -0.446 40.307 40.800 -0.079 0.000 1.306 349 D HN 0.711 nan 8.370 nan 0.000 0.494 350 W N 2.281 123.574 121.300 -0.011 0.000 2.336 350 W HA -0.193 4.467 4.660 -0.000 0.000 0.277 350 W C 1.447 177.972 176.519 0.010 0.000 1.211 350 W CA 1.134 58.480 57.345 0.002 0.000 1.187 350 W CB -0.965 28.512 29.460 0.029 0.000 1.132 350 W HN 0.017 nan 8.180 nan 0.000 0.562 351 M N 0.424 119.608 119.600 -0.693 0.000 2.506 351 M HA 0.210 4.690 4.480 -0.000 0.000 0.260 351 M C 0.927 177.065 176.300 -0.270 0.000 1.104 351 M CA 0.689 55.644 55.300 -0.574 0.000 1.112 351 M CB -1.549 30.453 32.600 -0.996 0.000 1.401 351 M HN -0.060 nan 8.290 nan 0.000 0.473 352 L N 0.000 121.086 121.223 -0.228 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 352 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502