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 2vut_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 XXQRVTDEAR 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 0.000 176.001 176.000 0.001 0.000 1.003 3 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 3 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 4 Q N 2.098 121.892 119.800 -0.009 0.000 2.327 4 Q HA 0.291 4.631 4.340 0.000 0.000 0.254 4 Q C -0.634 175.341 176.000 -0.041 0.000 0.952 4 Q CA -0.145 55.636 55.803 -0.036 0.000 0.884 4 Q CB 0.792 29.509 28.738 -0.035 0.000 1.224 4 Q HN 0.179 nan 8.270 nan 0.000 0.422 5 K N 2.883 123.201 120.400 -0.136 0.000 2.378 5 K HA 0.151 4.471 4.320 0.000 0.000 0.288 5 K C 0.130 176.732 176.600 0.003 0.000 1.057 5 K CA 0.153 56.270 56.287 -0.283 0.000 0.971 5 K CB 0.284 32.395 32.500 -0.649 0.000 0.975 5 K HN 0.377 nan 8.250 nan 0.000 0.475 6 K N 1.088 121.641 120.400 0.254 0.000 2.132 6 K HA 0.281 4.601 4.320 0.000 0.000 0.241 6 K C 0.146 176.934 176.600 0.312 0.000 1.000 6 K CA -0.673 55.782 56.287 0.280 0.000 0.911 6 K CB 0.755 33.379 32.500 0.207 0.000 1.093 6 K HN 0.307 nan 8.250 nan 0.000 0.460 7 T N 1.645 116.392 114.554 0.321 0.000 2.884 7 T HA 0.297 4.647 4.350 0.000 0.000 0.298 7 T C 0.148 174.862 174.700 0.022 0.000 0.998 7 T CA -0.181 62.022 62.100 0.171 0.000 1.124 7 T CB 0.094 69.025 68.868 0.105 0.000 0.931 7 T HN 0.283 nan 8.240 nan 0.000 0.531 8 I N 2.368 122.927 120.570 -0.019 0.000 2.406 8 I HA 0.565 4.735 4.170 0.000 0.000 0.290 8 I C 0.126 176.223 176.117 -0.033 0.000 0.999 8 I CA -1.114 60.125 61.300 -0.102 0.000 1.124 8 I CB 1.654 39.535 38.000 -0.199 0.000 1.289 8 I HN 0.594 nan 8.210 nan 0.000 0.441 9 A N 6.774 129.574 122.820 -0.034 0.000 2.276 9 A HA 0.813 5.133 4.320 0.000 0.000 0.316 9 A C -0.415 177.131 177.584 -0.064 0.000 1.229 9 A CA -0.463 51.520 52.037 -0.090 0.000 0.851 9 A CB 1.030 19.879 19.000 -0.252 0.000 1.165 9 A HN 0.630 nan 8.150 nan 0.000 0.513 10 V N 1.015 120.902 119.914 -0.045 0.000 3.078 10 V HA 0.910 5.030 4.120 0.000 0.000 0.311 10 V C -0.094 175.984 176.094 -0.027 0.000 1.138 10 V CA -0.427 61.874 62.300 0.001 0.000 1.007 10 V CB 1.062 32.951 31.823 0.110 0.000 1.045 10 V HN 1.484 nan 8.190 nan 0.000 0.432 11 V N -0.674 119.222 119.914 -0.031 0.000 3.166 11 V HA 0.621 4.741 4.120 0.000 0.000 0.317 11 V C 0.750 176.852 176.094 0.014 0.000 1.136 11 V CA -0.280 62.014 62.300 -0.010 0.000 1.035 11 V CB 1.343 33.160 31.823 -0.010 0.000 1.110 11 V HN 1.477 nan 8.190 nan 0.000 0.450 12 N N -0.293 118.428 118.700 0.034 0.000 2.714 12 N HA -0.278 4.462 4.740 0.000 0.000 0.252 12 N C 1.188 176.733 175.510 0.058 0.000 1.014 12 N CA 0.614 53.690 53.050 0.042 0.000 0.735 12 N CB -0.507 37.989 38.487 0.015 0.000 0.924 12 N HN 1.365 nan 8.380 nan 0.000 0.540 13 A N 0.075 122.934 122.820 0.066 0.000 2.032 13 A HA -0.194 4.126 4.320 0.000 0.000 0.221 13 A C 2.136 179.755 177.584 0.058 0.000 1.165 13 A CA 2.253 54.328 52.037 0.063 0.000 0.645 13 A CB -0.718 18.313 19.000 0.051 0.000 0.807 13 A HN 0.805 nan 8.150 nan 0.000 0.453 14 T N -2.772 111.824 114.554 0.070 0.000 3.148 14 T HA 0.351 4.701 4.350 0.000 0.000 0.253 14 T C 0.960 175.689 174.700 0.050 0.000 1.134 14 T CA 0.372 62.509 62.100 0.063 0.000 1.051 14 T CB -0.358 68.565 68.868 0.093 0.000 0.959 14 T HN 0.476 nan 8.240 nan 0.000 0.525 15 G N 0.671 109.501 108.800 0.051 0.000 2.569 15 G HA2 0.327 4.287 3.960 0.000 0.000 0.249 15 G HA3 0.327 4.287 3.960 0.000 0.000 0.249 15 G C 0.668 175.587 174.900 0.032 0.000 1.216 15 G CA -0.834 44.295 45.100 0.048 0.000 0.845 15 G HN 0.288 nan 8.290 nan 0.000 0.568 16 R N -0.123 120.378 120.500 0.002 0.000 2.081 16 R HA -0.122 4.218 4.340 0.000 0.000 0.235 16 R C 2.807 179.052 176.300 -0.091 0.000 1.131 16 R CA 1.914 57.957 56.100 -0.095 0.000 0.960 16 R CB -0.141 29.997 30.300 -0.271 0.000 0.856 16 R HN 0.701 nan 8.270 nan 0.000 0.436 17 Q N -0.191 119.608 119.800 -0.002 0.000 2.020 17 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 17 Q C 2.281 178.343 176.000 0.102 0.000 0.982 17 Q CA 1.602 57.448 55.803 0.072 0.000 0.838 17 Q CB -0.204 28.712 28.738 0.297 0.000 0.899 17 Q HN 0.359 nan 8.270 nan 0.000 0.423 18 A N 1.367 124.325 122.820 0.231 0.000 1.865 18 A HA -0.178 4.142 4.320 0.000 0.000 0.217 18 A C 2.360 179.981 177.584 0.061 0.000 1.191 18 A CA 1.839 54.009 52.037 0.222 0.000 0.623 18 A CB -1.064 18.047 19.000 0.185 0.000 0.826 18 A HN 0.419 nan 8.150 nan 0.000 0.444 19 A N -0.890 121.947 122.820 0.028 0.000 1.978 19 A HA -0.136 4.184 4.320 0.000 0.000 0.220 19 A C 2.461 180.016 177.584 -0.047 0.000 1.170 19 A CA 2.311 54.344 52.037 -0.007 0.000 0.636 19 A CB -0.925 18.072 19.000 -0.006 0.000 0.810 19 A HN 0.597 nan 8.150 nan 0.000 0.448 20 S N -0.731 114.922 115.700 -0.078 0.000 2.348 20 S HA -0.147 4.323 4.470 0.000 0.000 0.221 20 S C 1.948 176.454 174.600 -0.157 0.000 1.033 20 S CA 1.548 59.671 58.200 -0.127 0.000 1.010 20 S CB -0.447 62.657 63.200 -0.160 0.000 0.891 20 S HN 0.576 nan 8.310 nan 0.000 0.442 21 L N 1.927 123.039 121.223 -0.185 0.000 2.046 21 L HA 0.051 4.391 4.340 0.000 0.000 0.208 21 L C 2.047 178.853 176.870 -0.106 0.000 1.077 21 L CA 1.770 56.489 54.840 -0.201 0.000 0.747 21 L CB -0.795 41.098 42.059 -0.276 0.000 0.896 21 L HN 0.452 nan 8.230 nan 0.000 0.432 22 I N -0.697 119.839 120.570 -0.057 0.000 2.264 22 I HA -0.311 3.859 4.170 0.000 0.000 0.248 22 I C 2.639 178.734 176.117 -0.036 0.000 1.111 22 I CA 1.277 62.560 61.300 -0.027 0.000 1.382 22 I CB -0.419 37.578 38.000 -0.005 0.000 1.060 22 I HN 0.292 nan 8.210 nan 0.000 0.418 23 R N 0.503 120.970 120.500 -0.054 0.000 2.066 23 R HA -0.133 4.207 4.340 0.000 0.000 0.232 23 R C 2.392 178.654 176.300 -0.064 0.000 1.131 23 R CA 1.934 58.000 56.100 -0.056 0.000 0.955 23 R CB -0.637 29.623 30.300 -0.068 0.000 0.851 23 R HN 0.409 nan 8.270 nan 0.000 0.432 24 V N -1.642 118.216 119.914 -0.093 0.000 2.453 24 V HA -0.002 4.118 4.120 0.000 0.000 0.247 24 V C 2.279 178.349 176.094 -0.039 0.000 1.048 24 V CA 1.549 63.789 62.300 -0.099 0.000 1.049 24 V CB -0.835 30.884 31.823 -0.174 0.000 0.672 24 V HN 0.245 nan 8.190 nan 0.000 0.457 25 A N 1.110 123.916 122.820 -0.024 0.000 1.858 25 A HA 0.054 4.374 4.320 0.000 0.000 0.216 25 A C 2.541 180.182 177.584 0.095 0.000 1.190 25 A CA 2.621 54.696 52.037 0.063 0.000 0.617 25 A CB -1.287 17.699 19.000 -0.023 0.000 0.827 25 A HN 0.944 nan 8.150 nan 0.000 0.443 26 A N -0.153 122.684 122.820 0.029 0.000 1.883 26 A HA 0.117 4.437 4.320 0.000 0.000 0.217 26 A C 2.522 180.095 177.584 -0.018 0.000 1.186 26 A CA 2.329 54.371 52.037 0.009 0.000 0.624 26 A CB -1.138 17.861 19.000 -0.000 0.000 0.822 26 A HN 1.175 nan 8.150 nan 0.000 0.444 27 A N -0.168 122.638 122.820 -0.024 0.000 1.940 27 A HA -0.048 4.272 4.320 0.000 0.000 0.219 27 A C 2.173 179.729 177.584 -0.046 0.000 1.176 27 A CA 2.205 54.220 52.037 -0.037 0.000 0.631 27 A CB -1.090 17.884 19.000 -0.043 0.000 0.814 27 A HN 1.240 nan 8.150 nan 0.000 0.446 28 V N -4.353 115.538 119.914 -0.038 0.000 3.541 28 V HA 0.531 4.651 4.120 0.000 0.000 0.267 28 V C 1.322 177.325 176.094 -0.151 0.000 1.213 28 V CA 1.090 63.350 62.300 -0.066 0.000 1.149 28 V CB -0.438 31.370 31.823 -0.024 0.000 0.822 28 V HN 1.433 nan 8.190 nan 0.000 0.462 29 G N -0.747 107.955 108.800 -0.164 0.000 2.205 29 G HA2 -0.138 3.822 3.960 0.000 0.000 0.180 29 G HA3 -0.138 3.822 3.960 0.000 0.000 0.180 29 G C -0.066 174.608 174.900 -0.375 0.000 1.004 29 G CA 0.013 44.956 45.100 -0.261 0.000 0.670 29 G HN 0.655 nan 8.290 nan 0.000 0.496 30 H N 1.013 119.981 119.070 -0.170 0.000 2.582 30 H HA 0.359 4.915 4.556 0.000 0.000 0.345 30 H C 0.079 175.297 175.328 -0.184 0.000 1.104 30 H CA -0.064 55.878 56.048 -0.178 0.000 1.390 30 H CB 0.606 30.307 29.762 -0.100 0.000 1.461 30 H HN 0.259 nan 8.280 nan 0.000 0.551 31 H N 1.513 120.649 119.070 0.110 0.000 2.582 31 H HA 0.198 4.754 4.556 0.000 0.000 0.345 31 H C -0.188 175.167 175.328 0.045 0.000 1.104 31 H CA -0.292 55.789 56.048 0.055 0.000 1.390 31 H CB 1.186 30.975 29.762 0.044 0.000 1.461 31 H HN 0.196 nan 8.280 nan 0.000 0.551 32 V N 4.858 124.859 119.914 0.144 0.000 2.487 32 V HA 0.315 4.435 4.120 0.000 0.000 0.298 32 V C 0.129 176.259 176.094 0.059 0.000 1.028 32 V CA -0.803 61.541 62.300 0.074 0.000 0.860 32 V CB 1.762 33.611 31.823 0.042 0.000 0.991 32 V HN 0.663 nan 8.190 nan 0.000 0.427 33 R N 3.367 123.905 120.500 0.064 0.000 2.246 33 R HA 0.790 5.130 4.340 0.000 0.000 0.332 33 R C -0.432 175.930 176.300 0.104 0.000 0.974 33 R CA -0.256 55.922 56.100 0.129 0.000 0.837 33 R CB 1.769 32.164 30.300 0.159 0.000 1.145 33 R HN 0.790 nan 8.270 nan 0.000 0.467 34 A N 2.740 125.627 122.820 0.111 0.000 2.356 34 A HA 0.273 4.593 4.320 0.000 0.000 0.310 34 A C -0.943 176.725 177.584 0.140 0.000 1.075 34 A CA -0.724 51.365 52.037 0.086 0.000 0.746 34 A CB 1.717 20.740 19.000 0.039 0.000 1.221 34 A HN 0.531 nan 8.150 nan 0.000 0.443 35 Q N 1.645 121.515 119.800 0.116 0.000 2.259 35 Q HA 0.583 4.923 4.340 0.000 0.000 0.249 35 Q C -0.936 175.121 176.000 0.095 0.000 0.914 35 Q CA -0.218 55.660 55.803 0.126 0.000 0.904 35 Q CB 1.427 30.206 28.738 0.068 0.000 1.213 35 Q HN 1.256 nan 8.270 nan 0.000 0.428 36 V N 2.326 122.301 119.914 0.100 0.000 2.888 36 V HA 0.346 4.466 4.120 0.000 0.000 0.309 36 V C 0.900 177.065 176.094 0.119 0.000 1.114 36 V CA -0.553 61.813 62.300 0.110 0.000 0.940 36 V CB 1.499 33.357 31.823 0.058 0.000 1.021 36 V HN 1.007 nan 8.190 nan 0.000 0.426 37 H N 1.352 120.440 119.070 0.029 0.000 2.470 37 H HA 0.279 4.835 4.556 0.000 0.000 0.289 37 H C 0.545 175.888 175.328 0.025 0.000 1.033 37 H CA 1.105 57.170 56.048 0.029 0.000 1.331 37 H CB 0.541 30.319 29.762 0.025 0.000 1.414 37 H HN 0.791 nan 8.280 nan 0.000 0.545 38 S N -0.489 114.818 115.700 -0.655 0.000 2.543 38 S HA 0.360 4.830 4.470 0.000 0.000 0.271 38 S C 0.147 174.598 174.600 -0.247 0.000 1.148 38 S CA -0.775 57.108 58.200 -0.529 0.000 0.914 38 S CB 0.970 63.684 63.200 -0.809 0.000 1.096 38 S HN 0.233 nan 8.310 nan 0.000 0.471 39 L N 3.074 124.211 121.223 -0.143 0.000 2.645 39 L HA 0.275 4.615 4.340 0.000 0.000 0.235 39 L C 0.324 177.155 176.870 -0.065 0.000 1.150 39 L CA 0.436 55.227 54.840 -0.081 0.000 0.911 39 L CB -0.189 41.832 42.059 -0.063 0.000 1.077 39 L HN 0.417 nan 8.230 nan 0.000 0.438 40 K N 0.793 121.145 120.400 -0.081 0.000 2.240 40 K HA 0.661 4.981 4.320 0.000 0.000 0.271 40 K C 0.097 176.688 176.600 -0.015 0.000 1.018 40 K CA -0.229 56.032 56.287 -0.043 0.000 0.874 40 K CB 1.717 34.191 32.500 -0.042 0.000 1.098 40 K HN 0.084 nan 8.250 nan 0.000 0.458 41 G N 1.159 109.960 108.800 0.001 0.000 2.326 41 G HA2 -0.089 3.871 3.960 0.000 0.000 0.413 41 G HA3 -0.089 3.871 3.960 0.000 0.000 0.413 41 G C -0.304 174.605 174.900 0.016 0.000 1.444 41 G CA -0.870 44.242 45.100 0.021 0.000 1.002 41 G HN 0.449 nan 8.290 nan 0.000 0.649 42 L N 0.993 122.230 121.223 0.023 0.000 1.970 42 L HA 0.027 4.367 4.340 0.000 0.000 0.212 42 L C 2.837 179.714 176.870 0.013 0.000 1.071 42 L CA 2.307 57.157 54.840 0.017 0.000 0.751 42 L CB -0.611 41.461 42.059 0.021 0.000 0.889 42 L HN 0.665 nan 8.230 nan 0.000 0.432 43 I N 0.271 120.853 120.570 0.020 0.000 2.163 43 I HA -0.275 3.895 4.170 0.000 0.000 0.243 43 I C 2.753 178.876 176.117 0.011 0.000 1.085 43 I CA 1.516 62.826 61.300 0.017 0.000 1.347 43 I CB -2.134 35.881 38.000 0.026 0.000 1.044 43 I HN 0.410 nan 8.210 nan 0.000 0.408 44 A N 1.675 124.503 122.820 0.014 0.000 1.873 44 A HA -0.254 4.066 4.320 0.000 0.000 0.218 44 A C 2.277 179.854 177.584 -0.012 0.000 1.193 44 A CA 2.199 54.236 52.037 0.001 0.000 0.629 44 A CB -0.916 18.080 19.000 -0.007 0.000 0.826 44 A HN 0.676 nan 8.150 nan 0.000 0.447 45 E N -0.103 120.090 120.200 -0.010 0.000 2.153 45 E HA -0.257 4.093 4.350 0.000 0.000 0.194 45 E C 1.921 178.512 176.600 -0.015 0.000 0.988 45 E CA 1.346 57.737 56.400 -0.015 0.000 0.811 45 E CB -0.446 29.248 29.700 -0.011 0.000 0.746 45 E HN 0.832 nan 8.360 nan 0.000 0.466 46 E N 1.574 121.768 120.200 -0.010 0.000 2.047 46 E HA -0.181 4.169 4.350 0.000 0.000 0.191 46 E C 2.320 178.910 176.600 -0.015 0.000 0.987 46 E CA 0.998 57.391 56.400 -0.012 0.000 0.799 46 E CB -0.145 29.551 29.700 -0.008 0.000 0.752 46 E HN 0.368 nan 8.360 nan 0.000 0.449 47 L N 0.689 121.903 121.223 -0.014 0.000 2.012 47 L HA -0.224 4.116 4.340 0.000 0.000 0.210 47 L C 3.010 179.863 176.870 -0.027 0.000 1.073 47 L CA 1.826 56.656 54.840 -0.017 0.000 0.748 47 L CB -0.641 41.411 42.059 -0.011 0.000 0.891 47 L HN 0.322 nan 8.230 nan 0.000 0.431 48 Q N -0.007 119.773 119.800 -0.034 0.000 2.234 48 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 48 Q C 2.178 178.155 176.000 -0.039 0.000 0.980 48 Q CA 1.485 57.260 55.803 -0.047 0.000 0.869 48 Q CB 0.009 28.716 28.738 -0.051 0.000 0.912 48 Q HN 0.531 nan 8.270 nan 0.000 0.436 49 A N 0.650 123.452 122.820 -0.029 0.000 1.897 49 A HA 0.009 4.329 4.320 0.000 0.000 0.215 49 A C 0.986 178.556 177.584 -0.022 0.000 1.181 49 A CA 0.302 52.325 52.037 -0.025 0.000 0.620 49 A CB -0.413 18.575 19.000 -0.020 0.000 0.821 49 A HN 0.411 nan 8.150 nan 0.000 0.443 50 I N 0.960 121.518 120.570 -0.021 0.000 2.741 50 I HA -0.030 4.140 4.170 0.000 0.000 0.288 50 I C -1.407 174.702 176.117 -0.014 0.000 1.192 50 I CA -1.199 60.091 61.300 -0.017 0.000 1.426 50 I CB 0.305 38.295 38.000 -0.016 0.000 1.367 50 I HN 0.128 nan 8.210 nan 0.000 0.563 51 P HA -0.202 nan 4.420 nan 0.000 0.203 51 P C 0.711 178.024 177.300 0.021 0.000 1.087 51 P CA 1.411 64.512 63.100 0.002 0.000 0.952 51 P CB 0.000 31.702 31.700 0.003 0.000 0.758 52 N N -0.584 118.143 118.700 0.046 0.000 2.678 52 N HA -0.031 4.709 4.740 0.000 0.000 0.199 52 N C -0.393 175.170 175.510 0.089 0.000 1.353 52 N CA 0.542 53.663 53.050 0.119 0.000 0.916 52 N CB -0.613 37.949 38.487 0.125 0.000 1.057 52 N HN 0.086 nan 8.380 nan 0.000 0.449 53 V N 0.935 120.864 119.914 0.024 0.000 2.347 53 V HA 0.195 4.315 4.120 0.000 0.000 0.280 53 V C 0.374 176.430 176.094 -0.064 0.000 1.021 53 V CA -0.532 61.764 62.300 -0.006 0.000 0.847 53 V CB 1.631 33.444 31.823 -0.017 0.000 0.990 53 V HN -0.038 nan 8.190 nan 0.000 0.444 54 T N 6.651 121.145 114.554 -0.099 0.000 2.767 54 T HA 0.619 4.969 4.350 0.000 0.000 0.284 54 T C -0.521 173.953 174.700 -0.377 0.000 0.973 54 T CA -0.285 61.666 62.100 -0.250 0.000 0.996 54 T CB 1.138 69.851 68.868 -0.258 0.000 0.927 54 T HN 0.226 nan 8.240 nan 0.000 0.456 55 L N 3.581 124.528 121.223 -0.461 0.000 2.325 55 L HA 0.645 4.985 4.340 0.000 0.000 0.278 55 L C -1.095 175.396 176.870 -0.632 0.000 1.023 55 L CA -0.539 54.067 54.840 -0.390 0.000 0.811 55 L CB 1.013 42.959 42.059 -0.188 0.000 1.249 55 L HN 0.570 nan 8.230 nan 0.000 0.431 56 F N 1.946 121.879 119.950 -0.027 0.000 2.460 56 F HA 0.439 4.966 4.527 0.000 0.000 0.341 56 F C 0.158 175.946 175.800 -0.020 0.000 1.130 56 F CA -0.616 57.368 58.000 -0.027 0.000 0.962 56 F CB 1.474 40.453 39.000 -0.035 0.000 1.171 56 F HN 0.369 nan 8.300 nan 0.000 0.436 57 Q N 2.766 122.638 119.800 0.120 0.000 2.303 57 Q HA 0.682 5.022 4.340 0.000 0.000 0.257 57 Q C -0.264 175.779 176.000 0.071 0.000 0.941 57 Q CA -0.303 55.536 55.803 0.061 0.000 0.931 57 Q CB 1.341 30.081 28.738 0.004 0.000 1.215 57 Q HN 0.978 nan 8.270 nan 0.000 0.437 58 G N 3.741 112.582 108.800 0.068 0.000 2.328 58 G HA2 0.189 4.149 3.960 0.000 0.000 0.299 58 G HA3 0.189 4.149 3.960 0.000 0.000 0.299 58 G C -3.238 171.708 174.900 0.077 0.000 1.435 58 G CA -0.885 44.252 45.100 0.063 0.000 0.865 58 G HN 0.512 nan 8.290 nan 0.000 0.601 59 P HA 0.378 nan 4.420 nan 0.000 0.277 59 P C 0.682 178.016 177.300 0.056 0.000 1.240 59 P CA -0.559 62.584 63.100 0.073 0.000 0.798 59 P CB 1.848 33.586 31.700 0.062 0.000 0.979 60 L N 0.602 121.858 121.223 0.055 0.000 2.249 60 L HA 0.072 4.412 4.340 0.000 0.000 0.207 60 L C 1.435 178.331 176.870 0.043 0.000 1.090 60 L CA 0.072 54.941 54.840 0.049 0.000 0.802 60 L CB -0.310 41.782 42.059 0.054 0.000 0.947 60 L HN 0.303 nan 8.230 nan 0.000 0.453 61 L N 1.896 123.143 121.223 0.040 0.000 2.615 61 L HA -0.023 4.317 4.340 0.000 0.000 0.271 61 L C 0.200 177.086 176.870 0.027 0.000 1.183 61 L CA 0.669 55.529 54.840 0.032 0.000 0.933 61 L CB -0.714 41.362 42.059 0.029 0.000 1.199 61 L HN 0.293 nan 8.230 nan 0.000 0.487 62 N N 2.491 121.205 118.700 0.023 0.000 2.714 62 N HA -0.267 4.473 4.740 0.000 0.000 0.253 62 N C -0.645 174.878 175.510 0.021 0.000 1.024 62 N CA 0.858 53.920 53.050 0.019 0.000 0.726 62 N CB -1.133 37.363 38.487 0.015 0.000 0.908 62 N HN 0.645 nan 8.380 nan 0.000 0.542 63 N N 0.141 118.856 118.700 0.025 0.000 2.752 63 N HA 0.248 4.988 4.740 0.000 0.000 0.260 63 N C 0.469 175.992 175.510 0.021 0.000 1.562 63 N CA -0.335 52.728 53.050 0.021 0.000 0.788 63 N CB 0.471 38.971 38.487 0.022 0.000 1.192 63 N HN 0.020 nan 8.380 nan 0.000 0.503 64 V N 1.801 121.729 119.914 0.023 0.000 2.427 64 V HA -0.052 4.068 4.120 0.000 0.000 0.248 64 V C -0.810 175.293 176.094 0.015 0.000 1.051 64 V CA 1.409 63.727 62.300 0.031 0.000 1.048 64 V CB -0.981 30.859 31.823 0.029 0.000 0.666 64 V HN 0.400 nan 8.190 nan 0.000 0.456 65 P HA -0.179 nan 4.420 nan 0.000 0.216 65 P C 1.945 179.210 177.300 -0.057 0.000 1.153 65 P CA 1.279 64.368 63.100 -0.019 0.000 0.858 65 P CB -0.068 31.624 31.700 -0.013 0.000 0.789 66 L N -1.557 119.630 121.223 -0.059 0.000 2.056 66 L HA -0.099 4.241 4.340 0.000 0.000 0.207 66 L C 2.214 178.988 176.870 -0.159 0.000 1.078 66 L CA 1.916 56.681 54.840 -0.124 0.000 0.749 66 L CB -1.163 40.859 42.059 -0.062 0.000 0.901 66 L HN -0.101 nan 8.230 nan 0.000 0.433 67 M N -0.886 118.683 119.600 -0.050 0.000 2.117 67 M HA -0.183 4.297 4.480 0.000 0.000 0.262 67 M C 1.810 178.161 176.300 0.084 0.000 1.065 67 M CA 1.726 57.039 55.300 0.021 0.000 1.114 67 M CB -0.655 32.036 32.600 0.152 0.000 1.361 67 M HN 0.224 nan 8.290 nan 0.000 0.408 68 D N -0.041 120.396 120.400 0.061 0.000 2.144 68 D HA -0.110 4.530 4.640 0.000 0.000 0.199 68 D C 1.935 178.225 176.300 -0.018 0.000 0.984 68 D CA 1.502 55.546 54.000 0.073 0.000 0.834 68 D CB -0.296 40.522 40.800 0.030 0.000 0.955 68 D HN 0.337 nan 8.370 nan 0.000 0.465 69 T N 1.183 115.642 114.554 -0.157 0.000 2.857 69 T HA -0.092 4.258 4.350 0.000 0.000 0.266 69 T C 1.952 176.387 174.700 -0.441 0.000 1.048 69 T CA 0.216 62.131 62.100 -0.309 0.000 1.139 69 T CB -0.163 68.421 68.868 -0.472 0.000 0.874 69 T HN 0.028 nan 8.240 nan 0.000 0.455 70 L N 0.487 121.417 121.223 -0.489 0.000 2.046 70 L HA 0.041 4.381 4.340 0.000 0.000 0.208 70 L C 1.518 178.145 176.870 -0.405 0.000 1.077 70 L CA 1.783 56.307 54.840 -0.526 0.000 0.747 70 L CB -0.582 41.101 42.059 -0.626 0.000 0.896 70 L HN 0.185 nan 8.230 nan 0.000 0.432 71 F N -0.122 119.786 119.950 -0.069 0.000 2.811 71 F HA 0.118 4.645 4.527 0.000 0.000 0.301 71 F C 1.079 176.848 175.800 -0.052 0.000 1.151 71 F CA -0.316 57.664 58.000 -0.033 0.000 1.412 71 F CB -0.651 38.353 39.000 0.007 0.000 1.113 71 F HN 0.056 nan 8.300 nan 0.000 0.579 72 E N 0.471 120.707 120.200 0.060 0.000 2.498 72 E HA 0.210 4.560 4.350 0.000 0.000 0.252 72 E C 1.329 177.922 176.600 -0.011 0.000 1.025 72 E CA 0.671 57.085 56.400 0.023 0.000 0.938 72 E CB -0.002 29.695 29.700 -0.005 0.000 0.947 72 E HN 0.456 nan 8.360 nan 0.000 0.478 73 G N 2.707 111.482 108.800 -0.041 0.000 2.184 73 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 73 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 73 G C 0.361 175.048 174.900 -0.355 0.000 0.975 73 G CA 0.090 45.107 45.100 -0.139 0.000 0.642 73 G HN 0.752 nan 8.290 nan 0.000 0.536 74 A N 0.089 122.790 122.820 -0.199 0.000 2.366 74 A HA 0.668 4.988 4.320 0.000 0.000 0.272 74 A C 0.971 178.404 177.584 -0.252 0.000 1.135 74 A CA 0.331 52.256 52.037 -0.185 0.000 0.804 74 A CB 0.214 19.247 19.000 0.055 0.000 1.064 74 A HN 0.454 nan 8.150 nan 0.000 0.499 75 H N 1.995 121.110 119.070 0.076 0.000 2.729 75 H HA 0.320 4.876 4.556 0.000 0.000 0.263 75 H C -0.117 175.236 175.328 0.041 0.000 0.961 75 H CA 0.493 56.579 56.048 0.063 0.000 1.217 75 H CB 0.244 30.033 29.762 0.045 0.000 1.447 75 H HN 0.508 nan 8.280 nan 0.000 0.496 76 L N -0.061 121.184 121.223 0.037 0.000 2.327 76 L HA 0.772 5.112 4.340 0.000 0.000 0.258 76 L C -0.651 176.191 176.870 -0.046 0.000 1.024 76 L CA -1.227 53.543 54.840 -0.116 0.000 0.825 76 L CB 2.560 44.221 42.059 -0.664 0.000 1.386 76 L HN -0.022 nan 8.230 nan 0.000 0.417 77 A N 1.136 123.970 122.820 0.023 0.000 2.566 77 A HA 0.705 5.025 4.320 0.000 0.000 0.297 77 A C -2.012 175.655 177.584 0.138 0.000 1.059 77 A CA -0.322 51.749 52.037 0.057 0.000 0.691 77 A CB 1.565 20.610 19.000 0.076 0.000 1.282 77 A HN 0.514 nan 8.150 nan 0.000 0.401 78 F N 4.173 124.116 119.950 -0.011 0.000 2.500 78 F HA 0.680 5.207 4.527 0.000 0.000 0.349 78 F C -1.432 174.314 175.800 -0.090 0.000 1.127 78 F CA -1.314 56.662 58.000 -0.039 0.000 0.998 78 F CB 0.885 39.901 39.000 0.026 0.000 1.237 78 F HN 0.368 nan 8.300 nan 0.000 0.439 79 I N 5.288 125.463 120.570 -0.659 0.000 2.339 79 I HA 0.323 4.493 4.170 0.000 0.000 0.290 79 I C -0.779 174.921 176.117 -0.694 0.000 0.994 79 I CA -0.574 60.441 61.300 -0.476 0.000 1.191 79 I CB 1.272 39.267 38.000 -0.010 0.000 1.343 79 I HN 0.615 nan 8.210 nan 0.000 0.458 80 N N 4.503 122.846 118.700 -0.596 0.000 2.558 80 N HA 0.346 5.086 4.740 0.000 0.000 0.285 80 N C -0.549 174.854 175.510 -0.178 0.000 1.112 80 N CA -0.336 52.433 53.050 -0.469 0.000 0.857 80 N CB 1.343 39.547 38.487 -0.472 0.000 1.376 80 N HN 0.664 nan 8.380 nan 0.000 0.526 81 T N -0.348 114.160 114.554 -0.076 0.000 2.912 81 T HA 0.736 5.086 4.350 0.000 0.000 0.280 81 T C 0.208 174.917 174.700 0.015 0.000 0.989 81 T CA -0.610 61.498 62.100 0.012 0.000 0.995 81 T CB 1.251 70.174 68.868 0.091 0.000 1.077 81 T HN 0.468 nan 8.240 nan 0.000 0.531 82 T N -2.133 112.434 114.554 0.021 0.000 2.876 82 T HA 0.454 4.804 4.350 0.000 0.000 0.289 82 T C 1.240 175.951 174.700 0.018 0.000 1.014 82 T CA -0.319 61.790 62.100 0.015 0.000 0.986 82 T CB 1.617 70.475 68.868 -0.016 0.000 1.021 82 T HN 0.709 nan 8.240 nan 0.000 0.458 83 S N 1.554 117.268 115.700 0.024 0.000 2.469 83 S HA -0.172 4.298 4.470 0.000 0.000 0.238 83 S C 1.741 176.343 174.600 0.003 0.000 0.998 83 S CA 0.394 58.609 58.200 0.025 0.000 0.957 83 S CB -0.547 62.671 63.200 0.030 0.000 0.764 83 S HN 0.690 nan 8.310 nan 0.000 0.514 84 Q N 1.702 121.488 119.800 -0.023 0.000 2.124 84 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 84 Q C 2.484 178.468 176.000 -0.026 0.000 0.977 84 Q CA 1.606 57.387 55.803 -0.038 0.000 0.850 84 Q CB -0.918 27.772 28.738 -0.080 0.000 0.901 84 Q HN 0.764 nan 8.270 nan 0.000 0.429 85 A N 0.217 123.024 122.820 -0.022 0.000 2.172 85 A HA 0.251 4.571 4.320 0.000 0.000 0.216 85 A C 1.151 178.745 177.584 0.016 0.000 1.154 85 A CA 1.473 53.509 52.037 -0.002 0.000 0.701 85 A CB -0.283 18.723 19.000 0.009 0.000 0.789 85 A HN 0.475 nan 8.150 nan 0.000 0.465 86 G N -1.011 107.799 108.800 0.017 0.000 2.265 86 G HA2 -0.029 3.931 3.960 0.000 0.000 0.246 86 G HA3 -0.029 3.931 3.960 0.000 0.000 0.246 86 G C -1.095 173.821 174.900 0.028 0.000 1.299 86 G CA -0.138 44.975 45.100 0.022 0.000 1.117 86 G HN 0.154 nan 8.290 nan 0.000 0.485 87 D N 1.291 121.706 120.400 0.025 0.000 2.359 87 D HA 0.130 4.770 4.640 0.000 0.000 0.273 87 D C 1.584 177.905 176.300 0.035 0.000 1.362 87 D CA 0.372 54.387 54.000 0.025 0.000 1.010 87 D CB 0.452 41.259 40.800 0.012 0.000 1.090 87 D HN 0.487 nan 8.370 nan 0.000 0.521 88 E N 2.609 122.840 120.200 0.052 0.000 2.160 88 E HA -0.170 4.180 4.350 0.000 0.000 0.195 88 E C 1.854 178.493 176.600 0.066 0.000 0.991 88 E CA 0.730 57.176 56.400 0.078 0.000 0.810 88 E CB 0.342 30.108 29.700 0.110 0.000 0.742 88 E HN 0.652 nan 8.360 nan 0.000 0.466 89 I N 0.611 121.201 120.570 0.032 0.000 2.233 89 I HA -0.203 3.967 4.170 0.000 0.000 0.243 89 I C 2.542 178.619 176.117 -0.068 0.000 1.093 89 I CA 0.803 62.092 61.300 -0.018 0.000 1.380 89 I CB -0.288 37.694 38.000 -0.029 0.000 1.067 89 I HN 0.058 nan 8.210 nan 0.000 0.413 90 A N 0.967 123.757 122.820 -0.049 0.000 1.933 90 A HA -0.149 4.171 4.320 0.000 0.000 0.218 90 A C 2.280 179.842 177.584 -0.036 0.000 1.175 90 A CA 1.432 53.431 52.037 -0.064 0.000 0.628 90 A CB -0.733 18.245 19.000 -0.036 0.000 0.814 90 A HN 0.382 nan 8.150 nan 0.000 0.444 91 I N -0.652 119.922 120.570 0.006 0.000 2.286 91 I HA -0.137 4.033 4.170 0.000 0.000 0.245 91 I C 2.695 178.852 176.117 0.066 0.000 1.104 91 I CA 1.040 62.365 61.300 0.043 0.000 1.397 91 I CB -0.592 37.444 38.000 0.061 0.000 1.072 91 I HN 0.391 nan 8.210 nan 0.000 0.417 92 G N 0.818 109.654 108.800 0.059 0.000 2.432 92 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 92 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 92 G C 1.758 176.661 174.900 0.005 0.000 1.135 92 G CA 0.517 45.657 45.100 0.068 0.000 0.767 92 G HN 0.304 nan 8.290 nan 0.000 0.550 93 K N 0.143 120.482 120.400 -0.101 0.000 2.062 93 K HA -0.019 4.301 4.320 0.000 0.000 0.205 93 K C 2.068 178.658 176.600 -0.016 0.000 1.051 93 K CA 1.054 57.206 56.287 -0.224 0.000 0.941 93 K CB -0.054 32.059 32.500 -0.645 0.000 0.719 93 K HN 0.094 nan 8.250 nan 0.000 0.440 94 D N 1.284 121.680 120.400 -0.006 0.000 2.144 94 D HA -0.131 4.509 4.640 0.000 0.000 0.199 94 D C 1.930 178.300 176.300 0.118 0.000 0.984 94 D CA 0.960 54.990 54.000 0.050 0.000 0.834 94 D CB -0.099 40.727 40.800 0.044 0.000 0.955 94 D HN 0.112 nan 8.370 nan 0.000 0.465 95 L N 0.533 121.859 121.223 0.172 0.000 2.141 95 L HA -0.118 4.222 4.340 0.000 0.000 0.209 95 L C 2.437 179.437 176.870 0.217 0.000 1.094 95 L CA 0.963 55.997 54.840 0.324 0.000 0.763 95 L CB -0.266 42.034 42.059 0.401 0.000 0.908 95 L HN -0.024 nan 8.230 nan 0.000 0.437 96 A N -0.589 122.287 122.820 0.094 0.000 1.968 96 A HA -0.170 4.150 4.320 0.000 0.000 0.217 96 A C 1.857 179.355 177.584 -0.143 0.000 1.169 96 A CA 1.510 53.464 52.037 -0.140 0.000 0.638 96 A CB -0.287 18.661 19.000 -0.087 0.000 0.812 96 A HN 0.315 nan 8.150 nan 0.000 0.446 97 D N 0.209 120.610 120.400 0.001 0.000 2.103 97 D HA 0.018 4.658 4.640 0.000 0.000 0.199 97 D C 2.293 178.548 176.300 -0.076 0.000 0.978 97 D CA 1.432 55.423 54.000 -0.015 0.000 0.829 97 D CB -0.487 40.347 40.800 0.057 0.000 0.981 97 D HN 0.369 nan 8.370 nan 0.000 0.464 98 A N 1.277 124.073 122.820 -0.040 0.000 1.908 98 A HA -0.120 4.200 4.320 0.000 0.000 0.218 98 A C 2.316 179.703 177.584 -0.328 0.000 1.181 98 A CA 2.431 54.451 52.037 -0.029 0.000 0.627 98 A CB -0.765 18.375 19.000 0.232 0.000 0.818 98 A HN 0.239 nan 8.150 nan 0.000 0.445 99 A N -0.414 121.961 122.820 -0.743 0.000 1.902 99 A HA -0.178 4.142 4.320 0.000 0.000 0.217 99 A C 2.148 179.486 177.584 -0.411 0.000 1.181 99 A CA 2.041 53.471 52.037 -1.010 0.000 0.623 99 A CB -0.445 18.078 19.000 -0.796 0.000 0.818 99 A HN 0.564 nan 8.150 nan 0.000 0.443 100 K N -0.568 119.658 120.400 -0.290 0.000 2.097 100 K HA -0.096 4.224 4.320 0.000 0.000 0.205 100 K C 2.271 178.802 176.600 -0.116 0.000 1.050 100 K CA 1.143 57.323 56.287 -0.179 0.000 0.938 100 K CB -0.143 32.257 32.500 -0.167 0.000 0.718 100 K HN 0.419 nan 8.250 nan 0.000 0.442 101 R N -0.148 120.291 120.500 -0.102 0.000 2.092 101 R HA -0.044 4.296 4.340 0.000 0.000 0.231 101 R C 2.328 178.607 176.300 -0.035 0.000 1.119 101 R CA 1.003 57.072 56.100 -0.052 0.000 0.970 101 R CB -0.255 30.028 30.300 -0.029 0.000 0.864 101 R HN 0.211 nan 8.270 nan 0.000 0.440 102 A N 0.285 123.077 122.820 -0.047 0.000 1.978 102 A HA -0.067 4.253 4.320 0.000 0.000 0.220 102 A C 1.890 179.474 177.584 0.001 0.000 1.170 102 A CA 1.713 53.750 52.037 0.000 0.000 0.636 102 A CB -0.734 18.287 19.000 0.034 0.000 0.810 102 A HN 0.509 nan 8.150 nan 0.000 0.448 103 G N -2.161 106.625 108.800 -0.022 0.000 2.220 103 G HA2 -0.385 3.575 3.960 0.000 0.000 0.269 103 G HA3 -0.385 3.575 3.960 0.000 0.000 0.269 103 G C 1.092 176.011 174.900 0.032 0.000 0.977 103 G CA 1.797 46.896 45.100 -0.002 0.000 0.634 103 G HN 1.433 nan 8.290 nan 0.000 0.539 104 T N -1.321 113.263 114.554 0.051 0.000 3.044 104 T HA 0.476 4.826 4.350 0.000 0.000 0.250 104 T C 1.091 175.875 174.700 0.141 0.000 1.081 104 T CA 0.096 62.260 62.100 0.106 0.000 1.040 104 T CB 0.400 69.323 68.868 0.092 0.000 0.962 104 T HN 0.300 nan 8.240 nan 0.000 0.506 105 I N 3.183 123.816 120.570 0.105 0.000 2.671 105 I HA 0.074 4.244 4.170 0.000 0.000 0.285 105 I C 1.221 177.437 176.117 0.166 0.000 1.148 105 I CA 0.465 61.857 61.300 0.153 0.000 1.386 105 I CB -0.034 38.057 38.000 0.151 0.000 1.406 105 I HN 0.406 nan 8.210 nan 0.000 0.540 106 Q N 4.438 124.358 119.800 0.201 0.000 2.376 106 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 106 Q C 0.242 176.393 176.000 0.251 0.000 0.921 106 Q CA 0.613 56.525 55.803 0.182 0.000 0.911 106 Q CB 0.556 29.391 28.738 0.161 0.000 1.032 106 Q HN 0.657 nan 8.270 nan 0.000 0.510 107 H N -0.806 118.382 119.070 0.197 0.000 3.240 107 H HA 0.156 4.712 4.556 0.000 0.000 0.329 107 H C -2.083 173.450 175.328 0.341 0.000 1.024 107 H CA -0.751 55.456 56.048 0.264 0.000 1.487 107 H CB 0.998 30.960 29.762 0.334 0.000 1.909 107 H HN 0.038 nan 8.280 nan 0.000 0.465 108 Y N 6.951 127.463 120.300 0.353 0.000 2.491 108 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 108 Y C -0.883 175.077 175.900 0.101 0.000 0.969 108 Y CA -0.672 57.553 58.100 0.209 0.000 1.241 108 Y CB 0.264 38.800 38.460 0.126 0.000 1.105 108 Y HN 0.511 nan 8.280 nan 0.000 0.503 109 I N 7.521 128.102 120.570 0.017 0.000 2.297 109 I HA 0.100 4.270 4.170 0.000 0.000 0.291 109 I C -0.958 175.158 176.117 -0.002 0.000 1.033 109 I CA -0.667 60.597 61.300 -0.060 0.000 1.253 109 I CB 0.430 38.317 38.000 -0.188 0.000 1.396 109 I HN 0.532 nan 8.210 nan 0.000 0.476 110 Y N 6.195 126.472 120.300 -0.040 0.000 2.360 110 Y HA 0.347 4.897 4.550 0.000 0.000 0.337 110 Y C 0.242 176.191 175.900 0.080 0.000 1.039 110 Y CA -0.496 57.648 58.100 0.074 0.000 1.109 110 Y CB 1.726 40.442 38.460 0.426 0.000 1.201 110 Y HN 0.459 nan 8.280 nan 0.000 0.458 111 S N 4.453 119.667 115.700 -0.810 0.000 2.439 111 S HA 0.439 4.909 4.470 0.000 0.000 0.282 111 S C -0.416 173.714 174.600 -0.785 0.000 1.170 111 S CA -0.215 57.647 58.200 -0.564 0.000 1.054 111 S CB -0.047 62.891 63.200 -0.437 0.000 0.956 111 S HN 0.738 nan 8.310 nan 0.000 0.490 112 S N 4.309 119.729 115.700 -0.466 0.000 2.689 112 S HA 0.849 5.319 4.470 0.000 0.000 0.306 112 S C -1.093 173.136 174.600 -0.617 0.000 1.104 112 S CA -0.745 57.222 58.200 -0.389 0.000 0.973 112 S CB 0.780 63.889 63.200 -0.150 0.000 1.121 112 S HN 0.699 nan 8.310 nan 0.000 0.523 113 M N 2.463 121.911 119.600 -0.253 0.000 2.575 113 M HA 0.512 4.992 4.480 0.000 0.000 0.284 113 M C -2.655 173.830 176.300 0.309 0.000 1.253 113 M CA -2.200 53.074 55.300 -0.044 0.000 0.861 113 M CB 1.869 34.390 32.600 -0.131 0.000 1.733 113 M HN 0.464 nan 8.290 nan 0.000 0.462 114 P HA 0.192 nan 4.420 nan 0.000 0.275 114 P C -1.015 176.419 177.300 0.222 0.000 1.266 114 P CA -0.006 63.226 63.100 0.219 0.000 0.793 114 P CB 0.792 32.548 31.700 0.094 0.000 1.074 115 D N -1.073 119.362 120.400 0.058 0.000 2.420 115 D HA 0.146 4.786 4.640 0.000 0.000 0.255 115 D C 0.620 176.991 176.300 0.118 0.000 1.185 115 D CA -0.426 53.660 54.000 0.144 0.000 0.904 115 D CB 0.008 40.840 40.800 0.053 0.000 1.102 115 D HN 0.195 nan 8.370 nan 0.000 0.534 116 H N 0.825 120.048 119.070 0.255 0.000 2.489 116 H HA -0.110 4.446 4.556 0.000 0.000 0.295 116 H C 1.973 177.469 175.328 0.280 0.000 1.082 116 H CA 1.800 58.074 56.048 0.377 0.000 1.295 116 H CB 0.235 30.166 29.762 0.282 0.000 1.380 116 H HN 0.362 nan 8.280 nan 0.000 0.548 117 S N -0.083 115.725 115.700 0.179 0.000 2.660 117 S HA -0.000 4.470 4.470 0.000 0.000 0.228 117 S C 1.436 175.935 174.600 -0.168 0.000 0.966 117 S CA 0.379 58.589 58.200 0.017 0.000 0.940 117 S CB -0.318 62.892 63.200 0.016 0.000 0.773 117 S HN 0.401 nan 8.310 nan 0.000 0.535 118 L N -1.307 119.703 121.223 -0.355 0.000 2.609 118 L HA 0.328 4.668 4.340 0.000 0.000 0.230 118 L C 0.712 177.077 176.870 -0.841 0.000 1.087 118 L CA 0.257 54.699 54.840 -0.662 0.000 0.874 118 L CB -0.000 41.489 42.059 -0.949 0.000 1.114 118 L HN 0.321 nan 8.230 nan 0.000 0.488 119 Y N -0.155 120.071 120.300 -0.122 0.000 2.557 119 Y HA 0.589 5.139 4.550 0.000 0.000 0.247 119 Y C 0.965 176.501 175.900 -0.607 0.000 1.164 119 Y CA -0.501 57.492 58.100 -0.178 0.000 1.218 119 Y CB 0.885 39.371 38.460 0.042 0.000 1.210 119 Y HN -0.002 nan 8.280 nan 0.000 0.529 120 G N 0.142 108.444 108.800 -0.830 0.000 2.349 120 G HA2 0.233 4.193 3.960 0.000 0.000 0.294 120 G HA3 0.233 4.193 3.960 0.000 0.000 0.294 120 G C -2.955 171.253 174.900 -1.153 0.000 1.380 120 G CA -1.102 43.099 45.100 -1.498 0.000 0.811 120 G HN -0.299 nan 8.290 nan 0.000 0.519 121 P HA 0.215 nan 4.420 nan 0.000 0.228 121 P C -0.887 176.107 177.300 -0.510 0.000 1.748 121 P CA 0.058 62.815 63.100 -0.572 0.000 0.909 121 P CB -0.278 31.202 31.700 -0.367 0.000 1.882 122 W N 1.687 122.841 121.300 -0.242 0.000 2.799 122 W HA 0.421 5.081 4.660 0.000 0.000 0.349 122 W C -2.083 174.362 176.519 -0.123 0.000 1.100 122 W CA -2.678 54.510 57.345 -0.262 0.000 1.174 122 W CB 0.532 29.873 29.460 -0.198 0.000 1.427 122 W HN -0.011 nan 8.180 nan 0.000 0.547 123 P HA 0.415 nan 4.420 nan 0.000 0.278 123 P C -0.891 176.467 177.300 0.098 0.000 1.266 123 P CA -0.353 62.792 63.100 0.074 0.000 0.807 123 P CB 1.220 32.941 31.700 0.034 0.000 1.094 124 A N 1.360 124.227 122.820 0.079 0.000 2.276 124 A HA 0.355 4.675 4.320 0.000 0.000 0.300 124 A C 0.172 177.788 177.584 0.055 0.000 1.235 124 A CA -0.634 51.472 52.037 0.115 0.000 0.867 124 A CB -0.266 18.800 19.000 0.110 0.000 1.137 124 A HN 0.331 nan 8.150 nan 0.000 0.527 125 V N 6.131 126.073 119.914 0.046 0.000 2.425 125 V HA 0.028 4.148 4.120 0.000 0.000 0.276 125 V C -1.295 174.764 176.094 -0.058 0.000 1.017 125 V CA -0.432 61.768 62.300 -0.167 0.000 1.062 125 V CB 0.550 32.066 31.823 -0.511 0.000 0.997 125 V HN 0.821 nan 8.190 nan 0.000 0.476 126 P HA -0.194 nan 4.420 nan 0.000 0.218 126 P C 1.091 178.418 177.300 0.045 0.000 1.152 126 P CA 1.760 64.858 63.100 -0.002 0.000 0.857 126 P CB 0.040 31.726 31.700 -0.024 0.000 0.787 127 M N -4.571 115.035 119.600 0.011 0.000 2.560 127 M HA 0.176 4.656 4.480 0.000 0.000 0.297 127 M C 0.307 176.868 176.300 0.436 0.000 1.201 127 M CA -0.025 55.361 55.300 0.143 0.000 0.973 127 M CB 0.283 32.936 32.600 0.088 0.000 1.401 127 M HN -0.009 nan 8.290 nan 0.000 0.497 128 W N 0.178 121.544 121.300 0.111 0.000 3.954 128 W HA 0.412 5.072 4.660 0.000 0.000 0.217 128 W C 2.377 179.004 176.519 0.179 0.000 0.896 128 W CA 0.445 57.877 57.345 0.144 0.000 2.196 128 W CB -1.178 28.382 29.460 0.166 0.000 1.005 128 W HN 0.157 nan 8.180 nan 0.000 0.782 129 A N 1.324 124.402 122.820 0.430 0.000 1.958 129 A HA -0.188 4.132 4.320 0.000 0.000 0.221 129 A C -0.256 177.505 177.584 0.294 0.000 1.178 129 A CA 2.346 54.581 52.037 0.330 0.000 0.642 129 A CB -1.977 17.170 19.000 0.246 0.000 0.816 129 A HN 0.160 nan 8.150 nan 0.000 0.453 130 P HA -0.162 nan 4.420 nan 0.000 0.216 130 P C 1.192 178.623 177.300 0.218 0.000 1.150 130 P CA 1.553 64.767 63.100 0.190 0.000 0.837 130 P CB -0.065 31.728 31.700 0.155 0.000 0.786 131 K N -1.510 119.058 120.400 0.279 0.000 2.032 131 K HA -0.169 4.151 4.320 0.000 0.000 0.209 131 K C 1.985 178.788 176.600 0.338 0.000 1.048 131 K CA 1.291 57.788 56.287 0.350 0.000 0.927 131 K CB -0.861 31.817 32.500 0.297 0.000 0.712 131 K HN 0.058 nan 8.250 nan 0.000 0.441 132 F N 2.322 122.375 119.950 0.171 0.000 2.192 132 F HA -0.252 4.275 4.527 0.000 0.000 0.301 132 F C 2.102 177.935 175.800 0.056 0.000 1.079 132 F CA 1.514 59.589 58.000 0.124 0.000 1.303 132 F CB -0.430 38.667 39.000 0.161 0.000 1.024 132 F HN -0.031 nan 8.300 nan 0.000 0.494 133 T N -0.633 113.963 114.554 0.071 0.000 2.777 133 T HA -0.121 4.229 4.350 0.000 0.000 0.266 133 T C 2.238 176.872 174.700 -0.109 0.000 1.040 133 T CA 1.462 63.534 62.100 -0.046 0.000 1.141 133 T CB -0.560 68.325 68.868 0.027 0.000 0.868 133 T HN 0.086 nan 8.240 nan 0.000 0.444 134 V N 1.451 121.318 119.914 -0.079 0.000 2.490 134 V HA -0.159 3.961 4.120 0.000 0.000 0.250 134 V C 2.500 178.414 176.094 -0.299 0.000 1.061 134 V CA 1.753 63.944 62.300 -0.181 0.000 1.064 134 V CB -0.516 31.162 31.823 -0.242 0.000 0.670 134 V HN 0.558 nan 8.190 nan 0.000 0.461 135 E N 0.591 120.601 120.200 -0.316 0.000 2.038 135 E HA -0.270 4.080 4.350 0.000 0.000 0.195 135 E C 2.016 178.328 176.600 -0.480 0.000 1.000 135 E CA 2.013 58.126 56.400 -0.479 0.000 0.803 135 E CB -0.224 29.132 29.700 -0.573 0.000 0.750 135 E HN 0.769 nan 8.360 nan 0.000 0.448 136 N N -0.809 117.618 118.700 -0.454 0.000 2.061 136 N HA -0.243 4.497 4.740 0.000 0.000 0.193 136 N C 1.898 177.313 175.510 -0.159 0.000 1.030 136 N CA 1.353 54.205 53.050 -0.331 0.000 0.856 136 N CB -0.351 37.959 38.487 -0.294 0.000 1.023 136 N HN 0.212 nan 8.380 nan 0.000 0.424 137 Y N 2.244 122.408 120.300 -0.227 0.000 2.128 137 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 137 Y C 2.287 178.091 175.900 -0.160 0.000 1.154 137 Y CA 1.096 59.093 58.100 -0.171 0.000 1.149 137 Y CB -0.548 37.813 38.460 -0.165 0.000 0.976 137 Y HN -0.177 nan 8.280 nan 0.000 0.505 138 V N 0.833 120.677 119.914 -0.117 0.000 2.324 138 V HA -0.375 3.745 4.120 0.000 0.000 0.250 138 V C 2.412 178.446 176.094 -0.100 0.000 1.060 138 V CA 2.408 64.622 62.300 -0.143 0.000 1.042 138 V CB -0.620 31.241 31.823 0.063 0.000 0.650 138 V HN 0.385 nan 8.190 nan 0.000 0.450 139 R N -0.517 119.960 120.500 -0.038 0.000 2.092 139 R HA -0.197 4.143 4.340 0.000 0.000 0.231 139 R C 2.422 178.658 176.300 -0.106 0.000 1.119 139 R CA 1.606 57.699 56.100 -0.011 0.000 0.970 139 R CB -0.374 29.907 30.300 -0.032 0.000 0.864 139 R HN 0.610 nan 8.270 nan 0.000 0.440 140 Q N 1.151 120.837 119.800 -0.189 0.000 2.061 140 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 140 Q C 2.047 177.891 176.000 -0.259 0.000 0.984 140 Q CA 1.438 57.108 55.803 -0.222 0.000 0.846 140 Q CB -0.060 28.509 28.738 -0.281 0.000 0.902 140 Q HN 0.354 nan 8.270 nan 0.000 0.421 141 L N -0.901 120.095 121.223 -0.377 0.000 2.353 141 L HA -0.042 4.298 4.340 0.000 0.000 0.220 141 L C 1.447 178.200 176.870 -0.195 0.000 1.133 141 L CA 0.768 55.412 54.840 -0.326 0.000 0.798 141 L CB -0.371 41.439 42.059 -0.415 0.000 0.922 141 L HN 0.666 nan 8.230 nan 0.000 0.445 142 G N 0.171 108.883 108.800 -0.147 0.000 2.141 142 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 142 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 142 G C 0.204 175.065 174.900 -0.065 0.000 0.982 142 G CA -0.343 44.708 45.100 -0.083 0.000 0.662 142 G HN 0.210 nan 8.290 nan 0.000 0.527 143 L N 2.220 123.384 121.223 -0.099 0.000 2.513 143 L HA 0.242 4.582 4.340 0.000 0.000 0.272 143 L C -1.165 175.717 176.870 0.021 0.000 1.187 143 L CA -1.436 53.358 54.840 -0.077 0.000 0.895 143 L CB 0.365 42.296 42.059 -0.213 0.000 1.147 143 L HN 0.024 nan 8.230 nan 0.000 0.483 144 P HA 0.015 nan 4.420 nan 0.000 0.260 144 P C -0.769 176.641 177.300 0.183 0.000 1.207 144 P CA 0.051 63.204 63.100 0.088 0.000 0.780 144 P CB 0.578 32.320 31.700 0.071 0.000 0.789 145 S N 2.289 118.079 115.700 0.149 0.000 2.667 145 S HA 0.847 5.317 4.470 0.000 0.000 0.292 145 S C -0.683 173.918 174.600 0.002 0.000 1.126 145 S CA -0.630 57.633 58.200 0.104 0.000 0.881 145 S CB 1.812 64.989 63.200 -0.038 0.000 1.132 145 S HN 0.324 nan 8.310 nan 0.000 0.492 146 T N 1.450 115.834 114.554 -0.283 0.000 3.041 146 T HA 0.537 4.887 4.350 0.000 0.000 0.321 146 T C -1.795 172.552 174.700 -0.588 0.000 1.184 146 T CA -0.416 61.547 62.100 -0.227 0.000 1.050 146 T CB 0.598 69.554 68.868 0.147 0.000 1.159 146 T HN 0.498 nan 8.240 nan 0.000 0.469 147 F N 2.257 122.367 119.950 0.267 0.000 2.426 147 F HA 0.588 5.115 4.527 0.000 0.000 0.348 147 F C 0.444 176.371 175.800 0.211 0.000 1.124 147 F CA -1.175 56.974 58.000 0.248 0.000 1.008 147 F CB 1.349 40.552 39.000 0.339 0.000 1.139 147 F HN 0.384 nan 8.300 nan 0.000 0.452 148 V N 0.689 120.716 119.914 0.188 0.000 2.532 148 V HA 0.536 4.656 4.120 0.000 0.000 0.295 148 V C -1.354 174.780 176.094 0.068 0.000 1.041 148 V CA -0.890 61.483 62.300 0.122 0.000 0.926 148 V CB 1.246 33.079 31.823 0.016 0.000 0.992 148 V HN 0.585 nan 8.190 nan 0.000 0.457 149 Y N 2.861 123.131 120.300 -0.050 0.000 2.345 149 Y HA 0.743 5.293 4.550 0.000 0.000 0.331 149 Y C 0.680 176.581 175.900 0.001 0.000 0.959 149 Y CA -0.319 57.740 58.100 -0.068 0.000 1.204 149 Y CB 1.567 39.808 38.460 -0.365 0.000 1.135 149 Y HN 1.052 nan 8.280 nan 0.000 0.477 150 A N 2.705 125.640 122.820 0.193 0.000 2.401 150 A HA 0.597 4.917 4.320 0.000 0.000 0.259 150 A C 0.817 178.514 177.584 0.189 0.000 1.103 150 A CA 0.227 52.377 52.037 0.188 0.000 0.789 150 A CB -0.044 19.051 19.000 0.158 0.000 1.035 150 A HN 0.869 nan 8.150 nan 0.000 0.491 151 G N 0.756 109.590 108.800 0.056 0.000 2.588 151 G HA2 0.485 4.445 3.960 0.000 0.000 0.281 151 G HA3 0.485 4.445 3.960 0.000 0.000 0.281 151 G C 0.089 174.687 174.900 -0.503 0.000 1.236 151 G CA -0.922 43.965 45.100 -0.354 0.000 0.969 151 G HN 0.772 nan 8.290 nan 0.000 0.504 152 I N 0.160 120.170 120.570 -0.933 0.000 2.752 152 I HA -0.005 4.165 4.170 0.000 0.000 0.287 152 I C -0.273 175.628 176.117 -0.360 0.000 1.188 152 I CA -0.267 60.521 61.300 -0.852 0.000 1.427 152 I CB 0.296 37.422 38.000 -1.455 0.000 1.365 152 I HN 0.225 nan 8.210 nan 0.000 0.585 153 Y N 5.025 125.126 120.300 -0.333 0.000 2.346 153 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 153 Y C 1.344 177.128 175.900 -0.195 0.000 1.178 153 Y CA -0.718 57.260 58.100 -0.203 0.000 1.331 153 Y CB -0.051 38.297 38.460 -0.186 0.000 1.253 153 Y HN 0.485 nan 8.280 nan 0.000 0.529 154 N N 1.880 120.555 118.700 -0.042 0.000 2.188 154 N HA -0.179 4.561 4.740 0.000 0.000 0.184 154 N C 1.065 176.173 175.510 -0.669 0.000 1.018 154 N CA 1.494 54.309 53.050 -0.391 0.000 0.858 154 N CB -0.395 37.668 38.487 -0.707 0.000 0.989 154 N HN 0.750 nan 8.380 nan 0.000 0.426 155 N N 0.249 118.676 118.700 -0.454 0.000 2.575 155 N HA 0.007 4.747 4.740 0.000 0.000 0.192 155 N C 0.686 176.267 175.510 0.119 0.000 1.200 155 N CA 0.352 53.366 53.050 -0.060 0.000 0.897 155 N CB -0.107 38.439 38.487 0.098 0.000 0.990 155 N HN 0.048 nan 8.380 nan 0.000 0.449 156 N N 0.204 118.872 118.700 -0.053 0.000 2.270 156 N HA -0.037 4.703 4.740 0.000 0.000 0.181 156 N C -0.464 175.131 175.510 0.142 0.000 1.016 156 N CA 0.429 53.447 53.050 -0.053 0.000 0.870 156 N CB -0.320 37.825 38.487 -0.571 0.000 0.979 156 N HN 0.209 nan 8.380 nan 0.000 0.431 157 F N 0.868 120.923 119.950 0.175 0.000 2.607 157 F HA 0.148 4.675 4.527 0.000 0.000 0.374 157 F C 1.267 177.412 175.800 0.575 0.000 1.104 157 F CA 0.300 58.467 58.000 0.278 0.000 1.296 157 F CB 0.362 39.433 39.000 0.117 0.000 1.085 157 F HN -0.250 nan 8.300 nan 0.000 0.584 158 T N 0.629 115.662 114.554 0.798 0.000 2.886 158 T HA 0.277 4.627 4.350 0.000 0.000 0.330 158 T C 0.455 175.464 174.700 0.516 0.000 1.488 158 T CA -0.089 62.409 62.100 0.662 0.000 1.054 158 T CB 1.047 70.222 68.868 0.510 0.000 1.348 158 T HN 0.586 nan 8.240 nan 0.000 0.489 159 S N 3.114 119.057 115.700 0.405 0.000 2.527 159 S HA 0.246 4.716 4.470 0.000 0.000 0.222 159 S C 0.951 175.654 174.600 0.172 0.000 0.985 159 S CA -0.145 58.253 58.200 0.331 0.000 0.921 159 S CB -0.607 62.805 63.200 0.353 0.000 0.772 159 S HN 0.621 nan 8.310 nan 0.000 0.529 160 L N 2.407 123.687 121.223 0.094 0.000 2.482 160 L HA 0.216 4.556 4.340 0.000 0.000 0.273 160 L C -1.511 175.262 176.870 -0.161 0.000 1.228 160 L CA -1.567 53.194 54.840 -0.131 0.000 0.827 160 L CB -0.031 41.788 42.059 -0.400 0.000 1.099 160 L HN 0.084 nan 8.230 nan 0.000 0.494 161 P HA -0.063 nan 4.420 nan 0.000 0.286 161 P C -0.847 176.452 177.300 -0.001 0.000 1.577 161 P CA 0.254 63.300 63.100 -0.091 0.000 0.805 161 P CB -0.340 31.318 31.700 -0.070 0.000 1.706 162 Y N 0.876 121.274 120.300 0.164 0.000 2.299 162 Y HA 0.336 4.886 4.550 0.000 0.000 0.326 162 Y C -1.548 174.451 175.900 0.166 0.000 1.164 162 Y CA -3.335 54.873 58.100 0.180 0.000 1.234 162 Y CB -0.763 37.840 38.460 0.238 0.000 1.219 162 Y HN 0.027 nan 8.280 nan 0.000 0.497 163 P HA 0.002 nan 4.420 nan 0.000 0.267 163 P C 0.500 177.856 177.300 0.093 0.000 1.200 163 P CA 0.146 63.298 63.100 0.086 0.000 0.772 163 P CB 0.608 32.219 31.700 -0.149 0.000 0.855 164 L N 1.919 123.123 121.223 -0.033 0.000 4.252 164 L HA -0.271 4.069 4.340 0.000 0.000 0.370 164 L C 0.135 176.927 176.870 -0.131 0.000 0.743 164 L CA 2.065 56.763 54.840 -0.237 0.000 2.767 164 L CB -1.705 40.023 42.059 -0.551 0.000 0.809 164 L HN 0.405 nan 8.230 nan 0.000 0.696 165 F N 0.871 121.083 119.950 0.438 0.000 2.831 165 F HA 0.460 4.987 4.527 0.000 0.000 0.355 165 F C 0.864 176.878 175.800 0.358 0.000 1.341 165 F CA -0.242 57.932 58.000 0.291 0.000 1.201 165 F CB 0.150 39.016 39.000 -0.223 0.000 1.058 165 F HN 0.143 nan 8.300 nan 0.000 0.514 166 Q N 1.975 122.106 119.800 0.550 0.000 2.349 166 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 166 Q C -0.328 175.900 176.000 0.380 0.000 0.980 166 Q CA -0.759 55.302 55.803 0.431 0.000 0.924 166 Q CB 1.069 29.982 28.738 0.291 0.000 1.209 166 Q HN 0.307 nan 8.270 nan 0.000 0.445 167 M N 4.788 124.564 119.600 0.292 0.000 2.923 167 M HA 0.134 4.614 4.480 0.000 0.000 0.311 167 M C -0.584 175.906 176.300 0.317 0.000 1.376 167 M CA 0.067 55.411 55.300 0.074 0.000 1.468 167 M CB 0.078 32.476 32.600 -0.336 0.000 1.151 167 M HN 0.498 nan 8.290 nan 0.000 0.517 168 E N 2.610 122.964 120.200 0.257 0.000 2.324 168 E HA 0.088 4.438 4.350 0.000 0.000 0.271 168 E C -1.142 175.532 176.600 0.122 0.000 1.028 168 E CA -0.421 56.079 56.400 0.168 0.000 0.890 168 E CB 0.662 30.370 29.700 0.015 0.000 1.004 168 E HN 0.611 nan 8.360 nan 0.000 0.431 169 L N 6.622 127.801 121.223 -0.073 0.000 2.295 169 L HA 0.191 4.531 4.340 0.000 0.000 0.288 169 L C -0.455 176.206 176.870 -0.349 0.000 1.079 169 L CA -0.257 54.242 54.840 -0.568 0.000 0.830 169 L CB 0.472 42.133 42.059 -0.664 0.000 1.200 169 L HN 0.635 nan 8.230 nan 0.000 0.438 170 M N 5.979 125.382 119.600 -0.328 0.000 2.167 170 M HA 0.210 4.690 4.480 0.000 0.000 0.300 170 M C -1.021 175.170 176.300 -0.180 0.000 1.171 170 M CA -2.075 53.111 55.300 -0.190 0.000 1.171 170 M CB -0.726 31.792 32.600 -0.136 0.000 1.396 170 M HN 0.309 nan 8.290 nan 0.000 0.466 171 P HA -0.176 nan 4.420 nan 0.000 0.215 171 P C 0.592 177.838 177.300 -0.089 0.000 1.153 171 P CA 1.510 64.558 63.100 -0.086 0.000 0.853 171 P CB -0.046 31.621 31.700 -0.056 0.000 0.788 172 D N -1.943 118.404 120.400 -0.090 0.000 2.264 172 D HA -0.008 4.632 4.640 0.000 0.000 0.208 172 D C 1.518 177.756 176.300 -0.104 0.000 0.966 172 D CA 1.476 55.429 54.000 -0.077 0.000 0.864 172 D CB -0.947 39.818 40.800 -0.059 0.000 0.933 172 D HN 0.295 nan 8.370 nan 0.000 0.499 173 G N -0.766 107.926 108.800 -0.181 0.000 2.260 173 G HA2 -0.174 3.786 3.960 0.000 0.000 0.179 173 G HA3 -0.174 3.786 3.960 0.000 0.000 0.179 173 G C 0.429 175.105 174.900 -0.375 0.000 1.002 173 G CA 0.147 45.095 45.100 -0.254 0.000 0.677 173 G HN 0.758 nan 8.290 nan 0.000 0.486 174 T N -0.781 113.605 114.554 -0.280 0.000 2.899 174 T HA 0.726 5.076 4.350 0.000 0.000 0.284 174 T C -0.012 174.474 174.700 -0.357 0.000 1.004 174 T CA -0.496 61.474 62.100 -0.216 0.000 1.043 174 T CB 1.742 70.570 68.868 -0.067 0.000 1.013 174 T HN 0.216 nan 8.240 nan 0.000 0.518 175 F N 0.316 120.217 119.950 -0.082 0.000 2.432 175 F HA 0.601 5.128 4.527 0.000 0.000 0.329 175 F C 0.853 176.638 175.800 -0.024 0.000 1.076 175 F CA -0.780 57.165 58.000 -0.092 0.000 1.018 175 F CB 1.789 40.708 39.000 -0.136 0.000 1.201 175 F HN 0.649 nan 8.300 nan 0.000 0.489 176 E N 1.134 121.467 120.200 0.222 0.000 2.304 176 E HA 0.132 4.482 4.350 0.000 0.000 0.277 176 E C -2.054 174.727 176.600 0.302 0.000 0.898 176 E CA -0.763 55.774 56.400 0.228 0.000 0.764 176 E CB 2.327 32.147 29.700 0.200 0.000 1.216 176 E HN 0.530 nan 8.360 nan 0.000 0.419 177 W N 4.638 126.046 121.300 0.180 0.000 2.471 177 W HA 0.357 5.017 4.660 0.000 0.000 0.318 177 W C -1.200 175.508 176.519 0.315 0.000 1.034 177 W CA -0.547 56.933 57.345 0.226 0.000 1.224 177 W CB 0.556 30.153 29.460 0.228 0.000 1.335 177 W HN 0.532 nan 8.180 nan 0.000 0.452 178 H N 4.709 123.734 119.070 -0.074 0.000 2.481 178 H HA 0.804 5.360 4.556 0.000 0.000 0.333 178 H C -0.358 174.703 175.328 -0.445 0.000 1.066 178 H CA -0.859 54.956 56.048 -0.387 0.000 1.209 178 H CB 1.676 31.326 29.762 -0.187 0.000 1.445 178 H HN 0.537 nan 8.280 nan 0.000 0.488 179 A N 3.816 126.333 122.820 -0.506 0.000 2.601 179 A HA 0.316 4.636 4.320 0.000 0.000 0.291 179 A C -2.532 174.856 177.584 -0.327 0.000 1.075 179 A CA -1.334 50.486 52.037 -0.362 0.000 0.671 179 A CB 1.150 19.972 19.000 -0.297 0.000 1.277 179 A HN 0.416 nan 8.150 nan 0.000 0.417 180 P HA 0.079 nan 4.420 nan 0.000 0.225 180 P C 0.073 177.277 177.300 -0.160 0.000 1.156 180 P CA 0.549 63.471 63.100 -0.297 0.000 0.787 180 P CB -0.111 31.381 31.700 -0.346 0.000 0.802 181 F N 1.195 121.171 119.950 0.042 0.000 2.629 181 F HA -0.058 4.469 4.527 0.000 0.000 0.377 181 F C 1.504 177.377 175.800 0.122 0.000 1.101 181 F CA -0.152 57.899 58.000 0.085 0.000 1.301 181 F CB -0.627 38.394 39.000 0.034 0.000 1.062 181 F HN -0.033 nan 8.300 nan 0.000 0.583 182 D N 5.449 126.021 120.400 0.287 0.000 2.400 182 D HA -0.032 4.608 4.640 0.000 0.000 0.238 182 D C -1.491 174.913 176.300 0.173 0.000 1.157 182 D CA -1.113 53.003 54.000 0.194 0.000 0.889 182 D CB 1.441 42.326 40.800 0.142 0.000 1.199 182 D HN 0.217 nan 8.370 nan 0.000 0.436 183 P HA -0.030 nan 4.420 nan 0.000 0.224 183 P C 0.181 177.490 177.300 0.016 0.000 1.157 183 P CA 0.799 63.940 63.100 0.068 0.000 0.799 183 P CB 0.497 32.321 31.700 0.208 0.000 0.809 184 D N -0.466 119.967 120.400 0.054 0.000 2.379 184 D HA 0.140 4.780 4.640 0.000 0.000 0.208 184 D C 0.960 177.293 176.300 0.055 0.000 1.065 184 D CA -0.012 54.018 54.000 0.049 0.000 0.848 184 D CB 0.444 41.275 40.800 0.052 0.000 0.949 184 D HN 0.260 nan 8.370 nan 0.000 0.509 185 I N 3.341 123.952 120.570 0.069 0.000 2.406 185 I HA 0.088 4.258 4.170 0.000 0.000 0.293 185 I C -2.197 173.958 176.117 0.064 0.000 1.101 185 I CA -1.568 59.778 61.300 0.077 0.000 1.334 185 I CB 0.543 38.608 38.000 0.108 0.000 1.421 185 I HN -0.426 nan 8.210 nan 0.000 0.513 186 P HA 0.103 nan 4.420 nan 0.000 0.265 186 P C -0.749 176.555 177.300 0.006 0.000 1.193 186 P CA 0.293 63.426 63.100 0.055 0.000 0.765 186 P CB 0.526 32.256 31.700 0.050 0.000 0.823 187 L N 5.479 126.688 121.223 -0.023 0.000 2.322 187 L HA 0.582 4.922 4.340 0.000 0.000 0.269 187 L C -2.209 174.391 176.870 -0.450 0.000 1.012 187 L CA -2.463 52.194 54.840 -0.306 0.000 0.815 187 L CB 2.283 44.012 42.059 -0.550 0.000 1.295 187 L HN 0.209 nan 8.230 nan 0.000 0.438 188 P HA 0.158 nan 4.420 nan 0.000 0.293 188 P C -1.635 175.119 177.300 -0.909 0.000 1.313 188 P CA -0.392 62.322 63.100 -0.643 0.000 0.787 188 P CB 0.462 31.777 31.700 -0.642 0.000 0.910 189 W N 4.079 125.218 121.300 -0.269 0.000 2.578 189 W HA 0.626 5.286 4.660 0.000 0.000 0.353 189 W C -0.354 176.112 176.519 -0.088 0.000 1.088 189 W CA -0.646 56.571 57.345 -0.212 0.000 1.235 189 W CB 1.467 30.843 29.460 -0.140 0.000 1.362 189 W HN 0.164 nan 8.180 nan 0.000 0.592 190 L N 2.308 123.647 121.223 0.195 0.000 2.505 190 L HA 0.352 4.692 4.340 0.000 0.000 0.266 190 L C -1.102 175.878 176.870 0.184 0.000 0.954 190 L CA -0.456 54.522 54.840 0.231 0.000 0.852 190 L CB 1.772 43.967 42.059 0.227 0.000 1.282 190 L HN 0.369 nan 8.230 nan 0.000 0.403 191 D N 4.080 124.564 120.400 0.139 0.000 2.453 191 D HA 0.313 4.953 4.640 0.000 0.000 0.223 191 D C 0.994 177.307 176.300 0.022 0.000 1.183 191 D CA 0.625 54.656 54.000 0.052 0.000 0.933 191 D CB 1.767 42.610 40.800 0.072 0.000 1.038 191 D HN 0.815 nan 8.370 nan 0.000 0.513 192 A N 3.927 126.673 122.820 -0.124 0.000 1.892 192 A HA -0.230 4.090 4.320 0.000 0.000 0.218 192 A C 1.954 179.441 177.584 -0.162 0.000 1.188 192 A CA 1.533 53.413 52.037 -0.263 0.000 0.631 192 A CB -0.329 18.176 19.000 -0.825 0.000 0.822 192 A HN 0.666 nan 8.150 nan 0.000 0.447 193 E N -1.911 118.224 120.200 -0.109 0.000 2.150 193 E HA -0.218 4.132 4.350 0.000 0.000 0.193 193 E C 2.017 178.613 176.600 -0.005 0.000 0.985 193 E CA 0.908 57.276 56.400 -0.052 0.000 0.814 193 E CB -0.186 29.513 29.700 -0.002 0.000 0.752 193 E HN 0.802 nan 8.360 nan 0.000 0.466 194 H N -0.087 118.964 119.070 -0.031 0.000 2.384 194 H HA -0.015 4.541 4.556 0.000 0.000 0.300 194 H C 0.813 176.142 175.328 0.002 0.000 1.057 194 H CA 1.409 57.462 56.048 0.009 0.000 1.370 194 H CB 0.612 30.410 29.762 0.059 0.000 1.417 194 H HN 0.199 nan 8.280 nan 0.000 0.527 195 D N -0.293 120.182 120.400 0.125 0.000 2.454 195 D HA 0.026 4.666 4.640 0.000 0.000 0.214 195 D C 2.199 178.436 176.300 -0.105 0.000 1.088 195 D CA 0.066 54.081 54.000 0.026 0.000 0.855 195 D CB 0.577 41.340 40.800 -0.061 0.000 1.025 195 D HN 0.144 nan 8.370 nan 0.000 0.502 196 V N 1.571 121.428 119.914 -0.095 0.000 2.295 196 V HA -0.152 3.968 4.120 0.000 0.000 0.246 196 V C 2.590 178.505 176.094 -0.299 0.000 1.049 196 V CA 2.324 64.535 62.300 -0.147 0.000 1.024 196 V CB -0.876 30.852 31.823 -0.159 0.000 0.648 196 V HN 0.238 nan 8.190 nan 0.000 0.447 197 G N 0.380 108.988 108.800 -0.320 0.000 2.480 197 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 197 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 197 G C -0.194 174.448 174.900 -0.430 0.000 1.200 197 G CA 1.232 46.119 45.100 -0.356 0.000 0.782 197 G HN 0.494 nan 8.290 nan 0.000 0.554 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 2.272 179.228 177.300 -0.574 0.000 1.157 198 P CA 2.318 64.881 63.100 -0.896 0.000 0.880 198 P CB -0.205 30.244 31.700 -2.083 0.000 0.791 199 A N -0.574 121.990 122.820 -0.426 0.000 1.851 199 A HA -0.213 4.107 4.320 0.000 0.000 0.216 199 A C 2.276 179.707 177.584 -0.256 0.000 1.195 199 A CA 1.801 53.765 52.037 -0.122 0.000 0.622 199 A CB -1.749 17.311 19.000 0.099 0.000 0.831 199 A HN 0.097 nan 8.150 nan 0.000 0.444 200 L N -0.793 120.203 121.223 -0.378 0.000 2.043 200 L HA -0.233 4.107 4.340 0.000 0.000 0.212 200 L C 2.663 179.254 176.870 -0.466 0.000 1.075 200 L CA 1.302 55.806 54.840 -0.560 0.000 0.752 200 L CB -0.609 41.027 42.059 -0.705 0.000 0.891 200 L HN 0.401 nan 8.230 nan 0.000 0.432 201 L N -0.651 120.423 121.223 -0.248 0.000 2.042 201 L HA -0.261 4.079 4.340 0.000 0.000 0.210 201 L C 2.719 179.592 176.870 0.005 0.000 1.076 201 L CA 1.171 55.982 54.840 -0.049 0.000 0.749 201 L CB -0.307 41.708 42.059 -0.074 0.000 0.893 201 L HN 0.316 nan 8.230 nan 0.000 0.432 202 Q N 0.340 120.113 119.800 -0.045 0.000 2.167 202 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 202 Q C 1.959 178.011 176.000 0.086 0.000 0.970 202 Q CA 1.617 57.456 55.803 0.059 0.000 0.855 202 Q CB -0.148 28.651 28.738 0.101 0.000 0.911 202 Q HN 0.503 nan 8.270 nan 0.000 0.438 203 I N -0.670 119.840 120.570 -0.100 0.000 2.163 203 I HA -0.231 3.939 4.170 0.000 0.000 0.240 203 I C 1.579 177.784 176.117 0.146 0.000 1.081 203 I CA 0.894 62.115 61.300 -0.132 0.000 1.353 203 I CB -0.417 37.257 38.000 -0.544 0.000 1.054 203 I HN 0.134 nan 8.210 nan 0.000 0.407 204 F N 1.683 121.652 119.950 0.031 0.000 2.120 204 F HA -0.241 4.286 4.527 0.000 0.000 0.300 204 F C 2.474 178.385 175.800 0.185 0.000 1.095 204 F CA 1.429 59.490 58.000 0.101 0.000 1.249 204 F CB -0.872 38.096 39.000 -0.053 0.000 0.995 204 F HN -0.001 nan 8.300 nan 0.000 0.480 205 K N -0.175 120.423 120.400 0.330 0.000 2.001 205 K HA -0.161 4.159 4.320 0.000 0.000 0.208 205 K C 1.726 178.468 176.600 0.238 0.000 1.048 205 K CA 1.593 58.028 56.287 0.246 0.000 0.932 205 K CB -0.448 32.166 32.500 0.189 0.000 0.715 205 K HN 0.122 nan 8.250 nan 0.000 0.437 206 D N 0.114 120.684 120.400 0.283 0.000 2.158 206 D HA -0.070 4.570 4.640 0.000 0.000 0.197 206 D C 1.081 177.513 176.300 0.220 0.000 0.995 206 D CA 1.438 55.595 54.000 0.261 0.000 0.846 206 D CB -0.413 40.661 40.800 0.456 0.000 0.941 206 D HN 0.395 nan 8.370 nan 0.000 0.456 207 G N 0.105 109.115 108.800 0.350 0.000 2.829 207 G HA2 -0.185 3.775 3.960 0.000 0.000 0.628 207 G HA3 -0.185 3.775 3.960 0.000 0.000 0.628 207 G C -1.868 173.011 174.900 -0.034 0.000 1.412 207 G CA -0.149 45.083 45.100 0.220 0.000 0.864 207 G HN 0.024 nan 8.290 nan 0.000 0.544 208 P HA -0.112 nan 4.420 nan 0.000 0.225 208 P C 1.609 178.827 177.300 -0.138 0.000 1.148 208 P CA 1.768 64.652 63.100 -0.360 0.000 0.779 208 P CB -0.011 31.482 31.700 -0.346 0.000 0.780 209 Q N 0.379 120.115 119.800 -0.106 0.000 2.500 209 Q HA -0.102 4.238 4.340 0.000 0.000 0.213 209 Q C 1.723 177.628 176.000 -0.158 0.000 0.974 209 Q CA 1.173 56.921 55.803 -0.092 0.000 0.918 209 Q CB -0.443 28.257 28.738 -0.064 0.000 0.980 209 Q HN 0.366 nan 8.270 nan 0.000 0.505 210 K N -0.775 119.470 120.400 -0.258 0.000 2.462 210 K HA 0.077 4.397 4.320 0.000 0.000 0.201 210 K C 0.479 176.565 176.600 -0.857 0.000 1.268 210 K CA 0.018 55.960 56.287 -0.576 0.000 0.933 210 K CB 0.439 32.494 32.500 -0.743 0.000 1.162 210 K HN 0.177 nan 8.250 nan 0.000 0.527 211 W N 1.617 122.786 121.300 -0.219 0.000 3.008 211 W HA 0.292 4.952 4.660 0.000 0.000 0.355 211 W C 0.051 176.579 176.519 0.014 0.000 1.095 211 W CA -0.925 56.256 57.345 -0.273 0.000 1.738 211 W CB 0.358 29.781 29.460 -0.061 0.000 1.091 211 W HN -0.025 nan 8.180 nan 0.000 0.574 212 N N 1.332 120.147 118.700 0.192 0.000 2.417 212 N HA 0.196 4.936 4.740 0.000 0.000 0.272 212 N C 1.098 176.810 175.510 0.337 0.000 1.304 212 N CA 1.944 55.115 53.050 0.201 0.000 0.906 212 N CB 0.461 38.994 38.487 0.077 0.000 1.135 212 N HN 0.322 nan 8.380 nan 0.000 0.483 213 G N 2.269 111.267 108.800 0.330 0.000 2.195 213 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 213 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 213 G C 0.104 175.251 174.900 0.411 0.000 0.984 213 G CA 0.039 45.348 45.100 0.349 0.000 0.633 213 G HN 0.751 nan 8.290 nan 0.000 0.525 214 H N 0.424 119.688 119.070 0.324 0.000 2.607 214 H HA 0.507 5.063 4.556 0.000 0.000 0.367 214 H C 0.517 176.090 175.328 0.409 0.000 1.181 214 H CA 0.028 56.289 56.048 0.355 0.000 1.402 214 H CB 0.660 30.709 29.762 0.478 0.000 1.474 214 H HN 0.201 nan 8.280 nan 0.000 0.596 215 R N 1.465 122.247 120.500 0.470 0.000 2.562 215 R HA 0.488 4.828 4.340 0.000 0.000 0.298 215 R C -0.691 175.845 176.300 0.394 0.000 0.961 215 R CA -0.577 55.803 56.100 0.466 0.000 0.881 215 R CB 1.551 32.010 30.300 0.265 0.000 1.159 215 R HN 0.447 nan 8.270 nan 0.000 0.450 216 I N 1.724 122.488 120.570 0.324 0.000 2.466 216 I HA 0.340 4.510 4.170 0.000 0.000 0.289 216 I C -0.148 175.941 176.117 -0.045 0.000 1.026 216 I CA -0.970 60.381 61.300 0.085 0.000 1.078 216 I CB 2.185 40.062 38.000 -0.204 0.000 1.249 216 I HN 0.640 nan 8.210 nan 0.000 0.429 217 A N 7.619 130.203 122.820 -0.394 0.000 2.437 217 A HA 0.386 4.706 4.320 0.000 0.000 0.303 217 A C 0.151 177.458 177.584 -0.462 0.000 1.324 217 A CA -0.240 51.306 52.037 -0.817 0.000 0.983 217 A CB -0.204 17.904 19.000 -1.487 0.000 1.142 217 A HN 0.755 nan 8.150 nan 0.000 0.541 218 L N 3.503 124.575 121.223 -0.251 0.000 2.376 218 L HA 0.148 4.488 4.340 0.000 0.000 0.250 218 L C 0.649 177.440 176.870 -0.131 0.000 1.335 218 L CA 0.278 55.008 54.840 -0.184 0.000 1.214 218 L CB -0.600 41.452 42.059 -0.012 0.000 1.395 218 L HN 0.746 nan 8.230 nan 0.000 0.424 219 T N -0.219 114.119 114.554 -0.360 0.000 2.993 219 T HA 0.433 4.783 4.350 0.000 0.000 0.312 219 T C -0.040 174.355 174.700 -0.507 0.000 1.115 219 T CA -0.336 61.633 62.100 -0.219 0.000 1.027 219 T CB 0.901 69.699 68.868 -0.117 0.000 1.116 219 T HN 0.192 nan 8.240 nan 0.000 0.464 220 F N 2.150 121.950 119.950 -0.251 0.000 2.706 220 F HA 0.508 5.035 4.527 0.000 0.000 0.313 220 F C 0.843 176.221 175.800 -0.704 0.000 1.096 220 F CA -0.542 57.110 58.000 -0.579 0.000 1.219 220 F CB 0.765 39.344 39.000 -0.702 0.000 1.051 220 F HN 0.583 nan 8.300 nan 0.000 0.568 221 E N 0.551 120.648 120.200 -0.172 0.000 2.388 221 E HA 0.297 4.647 4.350 0.000 0.000 0.289 221 E C -1.260 175.367 176.600 0.044 0.000 0.944 221 E CA -0.508 55.837 56.400 -0.092 0.000 0.792 221 E CB 1.563 31.286 29.700 0.037 0.000 1.239 221 E HN 0.021 nan 8.360 nan 0.000 0.412 222 T N 2.359 116.937 114.554 0.039 0.000 2.772 222 T HA 0.667 5.017 4.350 0.000 0.000 0.288 222 T C -0.303 174.480 174.700 0.138 0.000 0.994 222 T CA -0.656 61.493 62.100 0.083 0.000 0.951 222 T CB 0.382 69.255 68.868 0.010 0.000 0.933 222 T HN 0.305 nan 8.240 nan 0.000 0.447 223 L N 2.744 124.125 121.223 0.264 0.000 2.401 223 L HA 0.655 4.995 4.340 0.000 0.000 0.266 223 L C 0.549 177.557 176.870 0.230 0.000 0.991 223 L CA -1.161 53.790 54.840 0.184 0.000 0.818 223 L CB 2.553 44.647 42.059 0.058 0.000 1.321 223 L HN 0.887 nan 8.230 nan 0.000 0.413 224 S N 0.813 116.586 115.700 0.122 0.000 2.617 224 S HA 0.390 4.860 4.470 0.000 0.000 0.269 224 S C -2.086 172.557 174.600 0.071 0.000 1.292 224 S CA -1.097 57.156 58.200 0.088 0.000 1.010 224 S CB 1.426 64.652 63.200 0.045 0.000 0.944 224 S HN 0.395 nan 8.310 nan 0.000 0.536 225 P HA -0.125 nan 4.420 nan 0.000 0.216 225 P C 1.494 178.718 177.300 -0.126 0.000 1.153 225 P CA 0.892 63.889 63.100 -0.172 0.000 0.858 225 P CB -0.160 30.844 31.700 -1.160 0.000 0.789 226 V N -0.524 119.319 119.914 -0.117 0.000 2.490 226 V HA -0.263 3.857 4.120 0.000 0.000 0.250 226 V C 2.369 178.484 176.094 0.036 0.000 1.061 226 V CA 1.792 64.104 62.300 0.019 0.000 1.064 226 V CB -1.311 30.540 31.823 0.047 0.000 0.670 226 V HN 0.217 nan 8.190 nan 0.000 0.461 227 Q N -0.660 119.154 119.800 0.023 0.000 2.187 227 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 227 Q C 2.358 178.355 176.000 -0.006 0.000 0.957 227 Q CA 1.209 57.024 55.803 0.019 0.000 0.857 227 Q CB -0.146 28.607 28.738 0.026 0.000 0.929 227 Q HN 0.543 nan 8.270 nan 0.000 0.453 228 V N 0.175 120.073 119.914 -0.027 0.000 2.407 228 V HA -0.297 3.823 4.120 0.000 0.000 0.248 228 V C 2.200 178.257 176.094 -0.062 0.000 1.055 228 V CA 1.442 63.668 62.300 -0.123 0.000 1.049 228 V CB -0.428 31.262 31.823 -0.221 0.000 0.662 228 V HN 0.508 nan 8.190 nan 0.000 0.455 229 C N 0.114 119.407 119.300 -0.012 0.000 2.440 229 C HA 0.015 4.475 4.460 0.000 0.000 0.278 229 C C 3.070 178.083 174.990 0.039 0.000 1.295 229 C CA 0.531 59.539 59.018 -0.017 0.000 1.738 229 C CB -1.274 26.525 27.740 0.097 0.000 1.987 229 C HN 0.623 nan 8.230 nan 0.000 0.492 230 A N 0.819 123.664 122.820 0.042 0.000 1.902 230 A HA 0.049 4.369 4.320 0.000 0.000 0.217 230 A C 2.382 179.984 177.584 0.029 0.000 1.181 230 A CA 2.044 54.104 52.037 0.039 0.000 0.623 230 A CB -0.923 18.095 19.000 0.030 0.000 0.818 230 A HN 0.559 nan 8.150 nan 0.000 0.443 231 A N -1.409 121.423 122.820 0.019 0.000 1.933 231 A HA -0.029 4.291 4.320 0.000 0.000 0.218 231 A C 1.938 179.488 177.584 -0.056 0.000 1.175 231 A CA 1.553 53.575 52.037 -0.024 0.000 0.628 231 A CB -0.701 18.268 19.000 -0.052 0.000 0.814 231 A HN 0.457 nan 8.150 nan 0.000 0.444 232 F N 1.054 120.868 119.950 -0.228 0.000 2.186 232 F HA -0.144 4.383 4.527 0.000 0.000 0.299 232 F C 2.971 178.666 175.800 -0.175 0.000 1.090 232 F CA 1.599 59.422 58.000 -0.295 0.000 1.307 232 F CB -0.318 38.395 39.000 -0.479 0.000 1.019 232 F HN 0.364 nan 8.300 nan 0.000 0.489 233 S N 0.288 116.036 115.700 0.080 0.000 2.399 233 S HA -0.189 4.281 4.470 0.000 0.000 0.231 233 S C 2.003 176.624 174.600 0.036 0.000 1.022 233 S CA 0.948 59.188 58.200 0.067 0.000 0.983 233 S CB -0.516 62.724 63.200 0.066 0.000 0.803 233 S HN 0.386 nan 8.310 nan 0.000 0.480 234 R N 1.435 121.937 120.500 0.003 0.000 2.090 234 R HA 0.275 4.615 4.340 0.000 0.000 0.228 234 R C 2.739 179.022 176.300 -0.029 0.000 1.110 234 R CA 1.106 57.198 56.100 -0.012 0.000 0.973 234 R CB -0.665 29.618 30.300 -0.027 0.000 0.869 234 R HN 0.536 nan 8.270 nan 0.000 0.440 235 A N 1.210 123.987 122.820 -0.071 0.000 1.872 235 A HA -0.023 4.297 4.320 0.000 0.000 0.214 235 A C 2.006 179.578 177.584 -0.020 0.000 1.187 235 A CA 0.982 52.962 52.037 -0.095 0.000 0.614 235 A CB -0.321 18.544 19.000 -0.225 0.000 0.826 235 A HN 0.164 nan 8.150 nan 0.000 0.442 236 L N -0.876 120.363 121.223 0.026 0.000 2.558 236 L HA 0.059 4.399 4.340 0.000 0.000 0.225 236 L C 0.013 176.979 176.870 0.160 0.000 1.128 236 L CA -0.034 54.899 54.840 0.155 0.000 0.868 236 L CB -0.471 41.724 42.059 0.225 0.000 1.006 236 L HN 0.382 nan 8.230 nan 0.000 0.454 237 N N 1.934 120.692 118.700 0.097 0.000 2.727 237 N HA -0.183 4.557 4.740 0.000 0.000 0.249 237 N C -0.253 175.324 175.510 0.112 0.000 1.048 237 N CA 0.974 54.076 53.050 0.086 0.000 0.714 237 N CB -0.578 37.954 38.487 0.074 0.000 0.959 237 N HN 0.503 nan 8.380 nan 0.000 0.544 238 R N -0.002 120.580 120.500 0.137 0.000 2.808 238 R HA 0.401 4.741 4.340 0.000 0.000 0.272 238 R C 0.127 176.509 176.300 0.137 0.000 0.995 238 R CA -0.865 55.324 56.100 0.148 0.000 0.917 238 R CB 2.212 32.656 30.300 0.239 0.000 1.217 238 R HN 0.085 nan 8.270 nan 0.000 0.471 239 R N 1.639 122.202 120.500 0.105 0.000 2.340 239 R HA 0.337 4.677 4.340 0.000 0.000 0.300 239 R C -1.093 175.284 176.300 0.130 0.000 1.069 239 R CA -0.106 56.049 56.100 0.092 0.000 0.984 239 R CB 0.728 31.061 30.300 0.055 0.000 1.003 239 R HN 0.319 nan 8.270 nan 0.000 0.459 240 V N 3.462 123.447 119.914 0.119 0.000 2.638 240 V HA 0.420 4.540 4.120 0.000 0.000 0.306 240 V C -0.532 175.632 176.094 0.116 0.000 1.052 240 V CA -0.750 61.628 62.300 0.131 0.000 0.885 240 V CB 2.254 34.123 31.823 0.077 0.000 0.999 240 V HN 0.875 nan 8.190 nan 0.000 0.424 241 T N 3.308 117.945 114.554 0.140 0.000 2.893 241 T HA 0.508 4.858 4.350 0.000 0.000 0.293 241 T C -1.283 173.543 174.700 0.210 0.000 1.027 241 T CA -0.429 61.759 62.100 0.145 0.000 0.988 241 T CB 1.635 70.559 68.868 0.093 0.000 1.043 241 T HN 0.533 nan 8.240 nan 0.000 0.461 242 Y N 2.404 122.745 120.300 0.068 0.000 2.301 242 Y HA 0.587 5.137 4.550 0.000 0.000 0.325 242 Y C -0.762 175.098 175.900 -0.066 0.000 1.203 242 Y CA -0.793 57.326 58.100 0.032 0.000 1.255 242 Y CB 0.828 39.295 38.460 0.011 0.000 1.232 242 Y HN 0.377 nan 8.280 nan 0.000 0.501 243 V N 6.601 125.968 119.914 -0.913 0.000 2.419 243 V HA 0.183 4.303 4.120 0.000 0.000 0.287 243 V C -0.608 174.829 176.094 -1.094 0.000 1.017 243 V CA -1.044 60.742 62.300 -0.857 0.000 0.844 243 V CB 1.263 32.460 31.823 -1.044 0.000 1.011 243 V HN 0.673 nan 8.190 nan 0.000 0.429 244 Q N 4.312 123.673 119.800 -0.731 0.000 2.296 244 Q HA 0.380 4.720 4.340 0.000 0.000 0.263 244 Q C -0.688 175.097 176.000 -0.359 0.000 1.026 244 Q CA 0.061 55.580 55.803 -0.474 0.000 0.912 244 Q CB 1.490 30.141 28.738 -0.144 0.000 1.198 244 Q HN 0.790 nan 8.270 nan 0.000 0.407 245 V N 3.326 123.039 119.914 -0.335 0.000 2.680 245 V HA 0.507 4.627 4.120 0.000 0.000 0.309 245 V C -1.915 174.068 176.094 -0.185 0.000 1.052 245 V CA -1.754 60.400 62.300 -0.243 0.000 0.908 245 V CB 1.567 33.253 31.823 -0.227 0.000 1.001 245 V HN 0.545 nan 8.190 nan 0.000 0.431 246 P HA -0.095 nan 4.420 nan 0.000 0.215 246 P C 0.285 177.507 177.300 -0.130 0.000 1.157 246 P CA 1.339 64.365 63.100 -0.123 0.000 0.868 246 P CB 0.428 32.069 31.700 -0.099 0.000 0.788 247 K N -0.375 119.952 120.400 -0.122 0.000 2.208 247 K HA 0.413 4.733 4.320 0.000 0.000 0.247 247 K C -0.656 175.864 176.600 -0.133 0.000 0.953 247 K CA -1.068 55.146 56.287 -0.121 0.000 0.837 247 K CB 2.348 34.792 32.500 -0.093 0.000 1.131 247 K HN -0.291 nan 8.250 nan 0.000 0.431 248 V N 3.479 123.303 119.914 -0.149 0.000 2.403 248 V HA -0.024 4.096 4.120 0.000 0.000 0.265 248 V C -0.013 176.018 176.094 -0.106 0.000 1.034 248 V CA 0.080 62.288 62.300 -0.154 0.000 1.036 248 V CB -0.224 31.482 31.823 -0.196 0.000 1.032 248 V HN 0.676 nan 8.190 nan 0.000 0.478 249 E N 5.679 125.838 120.200 -0.068 0.000 2.341 249 E HA 0.079 4.429 4.350 0.000 0.000 0.256 249 E C -0.307 176.271 176.600 -0.037 0.000 1.125 249 E CA 0.188 56.566 56.400 -0.037 0.000 0.939 249 E CB 0.287 29.986 29.700 -0.003 0.000 0.991 249 E HN 0.598 nan 8.360 nan 0.000 0.458 250 I N 4.246 124.788 120.570 -0.047 0.000 2.257 250 I HA 0.028 4.198 4.170 0.000 0.000 0.290 250 I C 0.963 177.073 176.117 -0.011 0.000 1.137 250 I CA -0.195 61.078 61.300 -0.044 0.000 1.255 250 I CB 0.194 38.148 38.000 -0.077 0.000 1.485 250 I HN 0.330 nan 8.210 nan 0.000 0.534 251 K N 3.325 123.731 120.400 0.010 0.000 2.574 251 K HA 0.015 4.335 4.320 0.000 0.000 0.193 251 K C 0.261 176.879 176.600 0.030 0.000 1.035 251 K CA 0.392 56.689 56.287 0.016 0.000 0.982 251 K CB -0.051 32.457 32.500 0.014 0.000 0.795 251 K HN 0.587 nan 8.250 nan 0.000 0.491 252 V N -3.479 116.463 119.914 0.046 0.000 3.226 252 V HA 0.338 4.458 4.120 0.000 0.000 0.304 252 V C -1.433 174.697 176.094 0.060 0.000 1.336 252 V CA -1.629 60.711 62.300 0.067 0.000 1.066 252 V CB 1.644 33.540 31.823 0.122 0.000 1.087 252 V HN -0.155 nan 8.190 nan 0.000 0.451 253 N N 2.472 121.212 118.700 0.068 0.000 2.411 253 N HA 0.655 5.395 4.740 0.000 0.000 0.259 253 N C -0.269 175.291 175.510 0.083 0.000 1.103 253 N CA -0.060 53.026 53.050 0.060 0.000 0.954 253 N CB 0.518 39.039 38.487 0.055 0.000 1.085 253 N HN 0.909 nan 8.380 nan 0.000 0.485 254 I N -1.257 119.355 120.570 0.071 0.000 2.957 254 I HA 0.747 4.917 4.170 0.000 0.000 0.310 254 I C -2.343 173.833 176.117 0.098 0.000 1.063 254 I CA -2.549 58.816 61.300 0.108 0.000 1.033 254 I CB 1.583 39.640 38.000 0.095 0.000 1.230 254 I HN 0.145 nan 8.210 nan 0.000 0.447 255 P HA 0.053 nan 4.420 nan 0.000 0.269 255 P C 0.758 178.115 177.300 0.095 0.000 1.209 255 P CA -0.365 62.794 63.100 0.098 0.000 0.776 255 P CB 1.180 32.938 31.700 0.097 0.000 0.876 256 V N 2.931 122.882 119.914 0.062 0.000 2.392 256 V HA -0.185 3.935 4.120 0.000 0.000 0.249 256 V C 2.000 178.131 176.094 0.060 0.000 1.059 256 V CA 2.810 65.138 62.300 0.046 0.000 1.051 256 V CB -1.361 30.480 31.823 0.030 0.000 0.658 256 V HN 0.797 nan 8.190 nan 0.000 0.455 257 G N -1.322 107.521 108.800 0.071 0.000 2.476 257 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 257 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 257 G C 1.599 176.579 174.900 0.133 0.000 1.164 257 G CA 1.288 46.433 45.100 0.074 0.000 0.768 257 G HN 0.592 nan 8.290 nan 0.000 0.560 258 Y N 1.472 121.767 120.300 -0.009 0.000 2.242 258 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 258 Y C 2.788 178.672 175.900 -0.027 0.000 1.137 258 Y CA 1.324 59.416 58.100 -0.013 0.000 1.181 258 Y CB -0.557 37.906 38.460 0.004 0.000 0.989 258 Y HN 0.208 nan 8.280 nan 0.000 0.527 259 R N 0.516 121.053 120.500 0.061 0.000 2.073 259 R HA -0.175 4.165 4.340 0.000 0.000 0.234 259 R C 2.115 178.390 176.300 -0.040 0.000 1.134 259 R CA 1.984 58.049 56.100 -0.059 0.000 0.952 259 R CB -0.158 30.119 30.300 -0.038 0.000 0.850 259 R HN 0.432 nan 8.270 nan 0.000 0.433 260 E N 0.040 120.239 120.200 -0.002 0.000 2.085 260 E HA -0.303 4.047 4.350 0.000 0.000 0.194 260 E C 2.037 178.615 176.600 -0.037 0.000 0.994 260 E CA 1.500 57.890 56.400 -0.016 0.000 0.801 260 E CB -0.145 29.555 29.700 0.000 0.000 0.743 260 E HN 0.306 nan 8.360 nan 0.000 0.453 261 Q N 1.249 121.046 119.800 -0.004 0.000 2.061 261 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 261 Q C 2.037 177.978 176.000 -0.099 0.000 0.984 261 Q CA 1.475 57.250 55.803 -0.047 0.000 0.846 261 Q CB -0.225 28.563 28.738 0.083 0.000 0.902 261 Q HN 0.316 nan 8.270 nan 0.000 0.421 262 L N -0.119 121.055 121.223 -0.082 0.000 2.056 262 L HA -0.136 4.204 4.340 0.000 0.000 0.207 262 L C 2.398 179.178 176.870 -0.149 0.000 1.078 262 L CA 1.484 56.229 54.840 -0.159 0.000 0.749 262 L CB -0.505 41.402 42.059 -0.255 0.000 0.901 262 L HN 0.334 nan 8.230 nan 0.000 0.433 263 E N 0.344 120.473 120.200 -0.117 0.000 2.085 263 E HA -0.256 4.095 4.350 0.000 0.000 0.194 263 E C 2.290 178.832 176.600 -0.096 0.000 0.994 263 E CA 1.297 57.639 56.400 -0.097 0.000 0.801 263 E CB -0.183 29.475 29.700 -0.069 0.000 0.743 263 E HN 0.505 nan 8.360 nan 0.000 0.453 264 A N 1.311 124.067 122.820 -0.106 0.000 1.877 264 A HA -0.189 4.131 4.320 0.000 0.000 0.216 264 A C 2.191 179.694 177.584 -0.135 0.000 1.186 264 A CA 1.185 53.152 52.037 -0.117 0.000 0.620 264 A CB -0.664 18.249 19.000 -0.146 0.000 0.822 264 A HN 0.163 nan 8.150 nan 0.000 0.443 265 I N -0.164 120.315 120.570 -0.151 0.000 2.335 265 I HA -0.295 3.875 4.170 0.000 0.000 0.251 265 I C 2.427 178.522 176.117 -0.037 0.000 1.129 265 I CA 1.596 62.865 61.300 -0.052 0.000 1.402 265 I CB -0.496 37.402 38.000 -0.171 0.000 1.069 265 I HN 0.489 nan 8.210 nan 0.000 0.424 266 E N 0.344 120.473 120.200 -0.120 0.000 2.051 266 E HA -0.181 4.169 4.350 0.000 0.000 0.192 266 E C 2.303 178.852 176.600 -0.085 0.000 0.991 266 E CA 1.515 57.837 56.400 -0.129 0.000 0.799 266 E CB -0.149 29.477 29.700 -0.123 0.000 0.748 266 E HN 0.325 nan 8.360 nan 0.000 0.449 267 V N 1.148 121.025 119.914 -0.060 0.000 2.307 267 V HA -0.211 3.909 4.120 0.000 0.000 0.245 267 V C 2.403 178.503 176.094 0.009 0.000 1.045 267 V CA 1.304 63.604 62.300 -0.001 0.000 1.024 267 V CB -0.475 31.379 31.823 0.052 0.000 0.651 267 V HN 0.109 nan 8.190 nan 0.000 0.449 268 V N -0.504 119.312 119.914 -0.163 0.000 2.295 268 V HA -0.205 3.915 4.120 0.000 0.000 0.246 268 V C 2.046 177.748 176.094 -0.653 0.000 1.049 268 V CA 2.279 64.258 62.300 -0.535 0.000 1.024 268 V CB -0.664 30.595 31.823 -0.941 0.000 0.648 268 V HN 0.527 nan 8.190 nan 0.000 0.447 269 F N -0.081 119.760 119.950 -0.181 0.000 2.717 269 F HA 0.389 4.916 4.527 0.000 0.000 0.295 269 F C 2.060 177.806 175.800 -0.089 0.000 1.117 269 F CA 0.696 58.647 58.000 -0.082 0.000 1.361 269 F CB -0.293 38.742 39.000 0.058 0.000 1.112 269 F HN 0.140 nan 8.300 nan 0.000 0.594 270 G N -0.785 108.020 108.800 0.009 0.000 2.724 270 G HA2 -0.010 3.950 3.960 0.000 0.000 0.205 270 G HA3 -0.010 3.950 3.960 0.000 0.000 0.205 270 G C 1.362 176.218 174.900 -0.073 0.000 1.112 270 G CA 0.153 45.224 45.100 -0.048 0.000 0.793 270 G HN 0.330 nan 8.290 nan 0.000 0.526 271 E N -0.723 119.413 120.200 -0.107 0.000 2.251 271 E HA 0.049 4.399 4.350 0.000 0.000 0.194 271 E C 1.418 177.814 176.600 -0.340 0.000 0.964 271 E CA 0.064 56.335 56.400 -0.213 0.000 0.868 271 E CB 0.197 29.754 29.700 -0.237 0.000 0.828 271 E HN 0.426 nan 8.360 nan 0.000 0.481 272 H N -0.423 118.607 119.070 -0.068 0.000 3.046 272 H HA 0.208 4.764 4.556 0.000 0.000 0.262 272 H C 0.089 175.366 175.328 -0.085 0.000 1.044 272 H CA 0.247 56.272 56.048 -0.039 0.000 1.209 272 H CB 0.875 30.600 29.762 -0.060 0.000 1.507 272 H HN -0.045 nan 8.280 nan 0.000 0.507 273 K N 0.606 120.994 120.400 -0.021 0.000 3.016 273 K HA -0.160 4.160 4.320 0.000 0.000 0.262 273 K C -0.005 176.542 176.600 -0.088 0.000 1.043 273 K CA 0.558 56.849 56.287 0.007 0.000 0.761 273 K CB -1.563 30.975 32.500 0.062 0.000 1.230 273 K HN 0.437 nan 8.250 nan 0.000 0.485 274 A N 1.057 123.632 122.820 -0.408 0.000 2.407 274 A HA 0.424 4.745 4.320 0.000 0.000 0.248 274 A C -1.727 175.664 177.584 -0.321 0.000 1.082 274 A CA -0.904 50.728 52.037 -0.674 0.000 0.785 274 A CB 0.040 17.966 19.000 -1.791 0.000 1.020 274 A HN 0.133 nan 8.150 nan 0.000 0.489 275 P HA -0.044 nan 4.420 nan 0.000 0.269 275 P C 0.032 177.449 177.300 0.194 0.000 1.209 275 P CA 0.188 63.332 63.100 0.073 0.000 0.776 275 P CB 0.438 32.189 31.700 0.086 0.000 0.876 276 Y N 2.367 122.764 120.300 0.161 0.000 2.114 276 Y HA -0.087 4.463 4.550 0.000 0.000 0.284 276 Y C 0.828 176.733 175.900 0.008 0.000 1.143 276 Y CA 1.624 59.823 58.100 0.166 0.000 1.135 276 Y CB -0.212 38.035 38.460 -0.355 0.000 0.980 276 Y HN 0.104 nan 8.280 nan 0.000 0.499 277 F N 2.603 122.696 119.950 0.237 0.000 2.329 277 F HA 0.332 4.859 4.527 0.000 0.000 0.362 277 F C -1.651 174.128 175.800 -0.035 0.000 1.113 277 F CA -3.606 54.440 58.000 0.076 0.000 1.212 277 F CB 0.494 39.525 39.000 0.052 0.000 1.509 277 F HN 0.024 nan 8.300 nan 0.000 0.546 278 P HA -0.057 nan 4.420 nan 0.000 0.242 278 P C 0.107 177.044 177.300 -0.604 0.000 1.197 278 P CA 0.472 63.453 63.100 -0.199 0.000 0.765 278 P CB 0.298 31.931 31.700 -0.111 0.000 0.936 279 L N 1.285 122.144 121.223 -0.606 0.000 2.455 279 L HA 0.133 4.473 4.340 0.000 0.000 0.272 279 L C -0.992 175.617 176.870 -0.435 0.000 1.174 279 L CA -1.219 53.162 54.840 -0.766 0.000 0.869 279 L CB -0.642 41.023 42.059 -0.657 0.000 1.130 279 L HN -0.173 nan 8.230 nan 0.000 0.474 280 P HA -0.243 nan 4.420 nan 0.000 0.216 280 P C 1.062 178.250 177.300 -0.187 0.000 1.154 280 P CA 1.489 64.478 63.100 -0.185 0.000 0.865 280 P CB 0.048 31.675 31.700 -0.121 0.000 0.789 281 E N -1.874 118.125 120.200 -0.336 0.000 2.401 281 E HA -0.138 4.212 4.350 0.000 0.000 0.199 281 E C 0.292 176.736 176.600 -0.261 0.000 1.023 281 E CA 0.878 57.055 56.400 -0.372 0.000 0.859 281 E CB -0.646 28.709 29.700 -0.575 0.000 0.780 281 E HN 0.268 nan 8.360 nan 0.000 0.523 282 F N 1.359 121.217 119.950 -0.154 0.000 2.764 282 F HA 0.222 4.749 4.527 0.000 0.000 0.310 282 F C 0.893 176.662 175.800 -0.053 0.000 1.124 282 F CA -1.250 56.678 58.000 -0.119 0.000 1.252 282 F CB -0.071 38.824 39.000 -0.174 0.000 1.010 282 F HN -0.038 nan 8.300 nan 0.000 0.518 283 S N 1.482 117.232 115.700 0.083 0.000 2.618 283 S HA 0.228 4.698 4.470 0.000 0.000 0.254 283 S C 1.128 175.771 174.600 0.071 0.000 1.284 283 S CA -0.805 57.428 58.200 0.055 0.000 0.975 283 S CB 0.378 63.586 63.200 0.013 0.000 1.022 283 S HN 0.392 nan 8.310 nan 0.000 0.571 316 R N 0.947 121.458 120.500 0.019 0.000 2.410 316 R HA 0.338 4.678 4.340 0.000 0.000 0.288 316 R C 0.365 176.658 176.300 -0.011 0.000 1.051 316 R CA 0.498 56.600 56.100 0.003 0.000 1.021 316 R CB 1.348 31.641 30.300 -0.012 0.000 1.032 316 R HN 0.358 nan 8.270 nan 0.000 0.481 317 V N 3.237 123.134 119.914 -0.029 0.000 3.510 317 V HA -0.038 4.082 4.120 0.000 0.000 0.270 317 V C 0.890 176.875 176.094 -0.182 0.000 1.201 317 V CA 1.972 64.222 62.300 -0.083 0.000 1.166 317 V CB -0.587 31.175 31.823 -0.102 0.000 0.825 317 V HN 1.017 nan 8.190 nan 0.000 0.484 318 T N -4.923 109.532 114.554 -0.166 0.000 3.069 318 T HA 0.069 4.419 4.350 0.000 0.000 0.252 318 T C 1.185 175.748 174.700 -0.229 0.000 1.053 318 T CA 0.287 62.230 62.100 -0.262 0.000 0.964 318 T CB -0.094 68.606 68.868 -0.280 0.000 1.005 318 T HN 0.421 nan 8.240 nan 0.000 0.532 319 D N 2.481 122.809 120.400 -0.120 0.000 2.097 319 D HA -0.097 4.543 4.640 0.000 0.000 0.195 319 D C 2.044 178.322 176.300 -0.037 0.000 0.989 319 D CA 1.227 55.196 54.000 -0.053 0.000 0.827 319 D CB 0.009 40.811 40.800 0.003 0.000 0.966 319 D HN 0.593 nan 8.370 nan 0.000 0.456 320 E N 0.930 121.109 120.200 -0.034 0.000 2.077 320 E HA -0.129 4.221 4.350 0.000 0.000 0.193 320 E C 2.167 178.714 176.600 -0.088 0.000 0.989 320 E CA 0.887 57.300 56.400 0.020 0.000 0.800 320 E CB -0.050 29.690 29.700 0.067 0.000 0.746 320 E HN 0.163 nan 8.360 nan 0.000 0.452 321 A N 1.946 124.582 122.820 -0.308 0.000 1.851 321 A HA -0.220 4.100 4.320 0.000 0.000 0.216 321 A C 2.115 179.577 177.584 -0.204 0.000 1.195 321 A CA 1.496 53.200 52.037 -0.555 0.000 0.622 321 A CB -0.555 17.632 19.000 -1.354 0.000 0.831 321 A HN 0.100 nan 8.150 nan 0.000 0.444 322 R N -0.554 119.832 120.500 -0.191 0.000 2.139 322 R HA -0.162 4.178 4.340 0.000 0.000 0.243 322 R C 2.272 178.700 176.300 0.213 0.000 1.145 322 R CA 1.672 57.838 56.100 0.110 0.000 0.976 322 R CB -0.293 30.007 30.300 -0.001 0.000 0.866 322 R HN 0.610 nan 8.270 nan 0.000 0.449 323 K N 0.861 121.346 120.400 0.142 0.000 2.296 323 K HA -0.012 4.308 4.320 0.000 0.000 0.200 323 K C 1.842 178.579 176.600 0.228 0.000 1.048 323 K CA 0.509 56.900 56.287 0.172 0.000 0.966 323 K CB 0.215 32.803 32.500 0.147 0.000 0.754 323 K HN 0.136 nan 8.250 nan 0.000 0.466 324 L N -0.411 120.959 121.223 0.244 0.000 2.270 324 L HA 0.064 4.404 4.340 0.000 0.000 0.210 324 L C 0.582 177.711 176.870 0.432 0.000 1.104 324 L CA 0.111 55.116 54.840 0.276 0.000 0.804 324 L CB 0.243 42.381 42.059 0.132 0.000 0.937 324 L HN 0.310 nan 8.230 nan 0.000 0.450 325 W N -0.387 121.080 121.300 0.279 0.000 3.097 325 W HA 0.136 4.796 4.660 0.000 0.000 0.325 325 W C 0.040 176.813 176.519 0.423 0.000 1.056 325 W CA -0.535 56.983 57.345 0.288 0.000 1.254 325 W CB 1.312 30.924 29.460 0.254 0.000 1.202 325 W HN -0.103 nan 8.180 nan 0.000 0.400 326 S N 1.890 117.537 115.700 -0.089 0.000 2.575 326 S HA 0.130 4.600 4.470 0.000 0.000 0.215 326 S C 1.168 175.350 174.600 -0.697 0.000 0.966 326 S CA 0.648 58.780 58.200 -0.113 0.000 0.911 326 S CB 0.625 63.809 63.200 -0.027 0.000 0.780 326 S HN 0.599 nan 8.310 nan 0.000 0.514 327 G N 2.401 110.163 108.800 -1.730 0.000 3.383 327 G HA2 0.221 4.181 3.960 0.000 0.000 0.251 327 G HA3 0.221 4.181 3.960 0.000 0.000 0.251 327 G C 0.428 174.749 174.900 -0.964 0.000 1.203 327 G CA -0.987 43.172 45.100 -1.567 0.000 0.852 327 G HN 0.638 nan 8.290 nan 0.000 0.531 328 W N 0.096 120.861 121.300 -0.893 0.000 2.170 328 W HA 0.414 5.074 4.660 0.000 0.000 0.342 328 W C -0.055 176.275 176.519 -0.316 0.000 1.294 328 W CA -1.315 55.734 57.345 -0.494 0.000 1.246 328 W CB 0.373 29.447 29.460 -0.644 0.000 1.156 328 W HN 0.003 nan 8.180 nan 0.000 0.572 329 R N 2.925 123.329 120.500 -0.160 0.000 2.294 329 R HA 0.128 4.468 4.340 0.000 0.000 0.319 329 R C 0.014 176.316 176.300 0.003 0.000 0.984 329 R CA -0.472 55.407 56.100 -0.370 0.000 0.861 329 R CB 0.659 30.437 30.300 -0.871 0.000 1.104 329 R HN 0.545 nan 8.270 nan 0.000 0.451 330 D N 3.623 124.037 120.400 0.022 0.000 2.451 330 D HA -0.021 4.619 4.640 0.000 0.000 0.259 330 D C 0.931 177.257 176.300 0.043 0.000 1.201 330 D CA -0.571 53.526 54.000 0.162 0.000 1.028 330 D CB 0.480 41.390 40.800 0.184 0.000 1.095 330 D HN 0.442 nan 8.370 nan 0.000 0.539 331 M N -0.527 119.082 119.600 0.015 0.000 2.159 331 M HA -0.092 4.388 4.480 0.000 0.000 0.263 331 M C 1.768 177.987 176.300 -0.134 0.000 1.063 331 M CA 1.670 56.930 55.300 -0.066 0.000 1.110 331 M CB -0.609 31.898 32.600 -0.155 0.000 1.374 331 M HN 0.642 nan 8.290 nan 0.000 0.411 332 E N -0.496 119.630 120.200 -0.123 0.000 2.051 332 E HA -0.258 4.092 4.350 0.000 0.000 0.192 332 E C 1.982 178.469 176.600 -0.188 0.000 0.991 332 E CA 1.505 57.802 56.400 -0.172 0.000 0.799 332 E CB -0.199 29.432 29.700 -0.114 0.000 0.748 332 E HN 0.683 nan 8.360 nan 0.000 0.449 333 E N -0.586 119.529 120.200 -0.143 0.000 2.077 333 E HA -0.235 4.115 4.350 0.000 0.000 0.193 333 E C 1.962 178.466 176.600 -0.160 0.000 0.989 333 E CA 1.166 57.475 56.400 -0.151 0.000 0.800 333 E CB -0.213 29.388 29.700 -0.165 0.000 0.746 333 E HN 0.338 nan 8.360 nan 0.000 0.452 334 Y N 0.843 121.013 120.300 -0.217 0.000 2.089 334 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 334 Y C 2.104 177.847 175.900 -0.261 0.000 1.139 334 Y CA 2.013 59.998 58.100 -0.192 0.000 1.123 334 Y CB -0.809 37.552 38.460 -0.165 0.000 0.980 334 Y HN 0.079 nan 8.280 nan 0.000 0.493 335 A N 1.079 123.507 122.820 -0.654 0.000 1.917 335 A HA -0.226 4.094 4.320 0.000 0.000 0.219 335 A C 2.435 179.706 177.584 -0.521 0.000 1.182 335 A CA 1.981 53.418 52.037 -1.000 0.000 0.633 335 A CB -0.774 17.349 19.000 -1.463 0.000 0.819 335 A HN 0.519 nan 8.150 nan 0.000 0.448 336 R N -0.752 119.530 120.500 -0.364 0.000 2.060 336 R HA -0.074 4.266 4.340 0.000 0.000 0.225 336 R C 1.966 178.158 176.300 -0.181 0.000 1.155 336 R CA 1.542 57.517 56.100 -0.209 0.000 0.930 336 R CB -0.358 29.843 30.300 -0.164 0.000 0.829 336 R HN 0.517 nan 8.270 nan 0.000 0.433 337 E N 0.049 120.135 120.200 -0.191 0.000 2.285 337 E HA -0.053 4.297 4.350 0.000 0.000 0.194 337 E C 1.952 178.453 176.600 -0.165 0.000 0.997 337 E CA 0.761 57.071 56.400 -0.149 0.000 0.845 337 E CB 0.257 29.891 29.700 -0.111 0.000 0.782 337 E HN 0.189 nan 8.360 nan 0.000 0.491 338 V N -0.104 119.647 119.914 -0.272 0.000 2.854 338 V HA -0.014 4.106 4.120 0.000 0.000 0.236 338 V C 1.906 177.846 176.094 -0.257 0.000 1.157 338 V CA 0.239 62.386 62.300 -0.256 0.000 1.187 338 V CB -0.645 31.032 31.823 -0.244 0.000 0.949 338 V HN 0.016 nan 8.190 nan 0.000 0.488 339 F N 2.906 122.462 119.950 -0.657 0.000 2.032 339 F HA -0.183 4.344 4.527 0.000 0.000 0.297 339 F C -0.188 175.536 175.800 -0.127 0.000 1.125 339 F CA 2.746 60.530 58.000 -0.360 0.000 1.202 339 F CB -1.736 37.030 39.000 -0.390 0.000 0.958 339 F HN 0.194 nan 8.300 nan 0.000 0.491 340 P HA -0.212 nan 4.420 nan 0.000 0.216 340 P C 2.066 179.154 177.300 -0.353 0.000 1.153 340 P CA 2.233 65.112 63.100 -0.367 0.000 0.858 340 P CB -0.155 31.382 31.700 -0.272 0.000 0.789 341 I N -0.637 119.796 120.570 -0.228 0.000 2.202 341 I HA -0.204 3.966 4.170 0.000 0.000 0.242 341 I C 2.291 178.324 176.117 -0.141 0.000 1.091 341 I CA 1.465 62.663 61.300 -0.170 0.000 1.368 341 I CB -0.667 37.264 38.000 -0.115 0.000 1.058 341 I HN -0.024 nan 8.210 nan 0.000 0.410 342 E N 0.541 120.673 120.200 -0.113 0.000 2.110 342 E HA -0.214 4.136 4.350 0.000 0.000 0.193 342 E C 2.101 178.646 176.600 -0.090 0.000 0.988 342 E CA 0.898 57.271 56.400 -0.044 0.000 0.804 342 E CB -0.005 29.729 29.700 0.057 0.000 0.745 342 E HN 0.402 nan 8.360 nan 0.000 0.458 343 E N 1.037 121.101 120.200 -0.227 0.000 2.023 343 E HA -0.227 4.123 4.350 0.000 0.000 0.196 343 E C 2.065 178.562 176.600 -0.172 0.000 1.003 343 E CA 1.524 57.785 56.400 -0.233 0.000 0.809 343 E CB -0.270 29.193 29.700 -0.395 0.000 0.755 343 E HN 0.513 nan 8.360 nan 0.000 0.449 344 E N 0.645 120.700 120.200 -0.242 0.000 2.265 344 E HA -0.068 4.282 4.350 0.000 0.000 0.196 344 E C 1.873 178.412 176.600 -0.101 0.000 0.996 344 E CA 0.982 57.270 56.400 -0.186 0.000 0.832 344 E CB -0.172 29.396 29.700 -0.220 0.000 0.756 344 E HN 0.124 nan 8.360 nan 0.000 0.491 345 A N 1.542 124.313 122.820 -0.082 0.000 2.168 345 A HA -0.067 4.253 4.320 0.000 0.000 0.215 345 A C 1.520 179.100 177.584 -0.006 0.000 1.152 345 A CA 0.753 52.768 52.037 -0.036 0.000 0.716 345 A CB -0.173 18.814 19.000 -0.022 0.000 0.794 345 A HN 0.142 nan 8.150 nan 0.000 0.465 346 N N -1.312 117.385 118.700 -0.005 0.000 2.214 346 N HA 0.237 4.977 4.740 0.000 0.000 0.214 346 N C 1.097 176.619 175.510 0.021 0.000 1.132 346 N CA 0.963 54.032 53.050 0.031 0.000 0.856 346 N CB 1.044 39.569 38.487 0.064 0.000 1.020 346 N HN 0.541 nan 8.380 nan 0.000 0.509 347 G N 0.396 109.193 108.800 -0.005 0.000 2.349 347 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 347 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 347 G C 0.050 174.945 174.900 -0.009 0.000 1.044 347 G CA -0.292 44.806 45.100 -0.003 0.000 0.633 347 G HN 0.197 nan 8.290 nan 0.000 0.506 348 L N 2.108 123.331 121.223 0.001 0.000 2.483 348 L HA 0.389 4.729 4.340 0.000 0.000 0.277 348 L C 1.573 178.391 176.870 -0.087 0.000 1.248 348 L CA 1.512 56.367 54.840 0.025 0.000 0.825 348 L CB 0.415 42.563 42.059 0.149 0.000 1.096 348 L HN 0.529 nan 8.230 nan 0.000 0.512 349 D N -1.078 119.288 120.400 -0.057 0.000 2.516 349 D HA -0.097 4.543 4.640 0.000 0.000 0.241 349 D C 1.434 177.662 176.300 -0.120 0.000 1.246 349 D CA -0.094 53.832 54.000 -0.124 0.000 0.808 349 D CB -0.305 40.471 40.800 -0.039 0.000 1.147 349 D HN 0.750 nan 8.370 nan 0.000 0.527 350 W N 2.502 123.811 121.300 0.014 0.000 2.336 350 W HA -0.169 4.491 4.660 0.000 0.000 0.277 350 W C 1.329 177.873 176.519 0.043 0.000 1.211 350 W CA 0.793 58.156 57.345 0.030 0.000 1.187 350 W CB -0.923 28.568 29.460 0.053 0.000 1.132 350 W HN -0.028 nan 8.180 nan 0.000 0.562 351 M N 0.111 119.356 119.600 -0.592 0.000 2.628 351 M HA 0.305 4.785 4.480 0.000 0.000 0.232 351 M C 0.232 176.398 176.300 -0.223 0.000 1.128 351 M CA 0.425 55.419 55.300 -0.509 0.000 1.040 351 M CB -1.559 30.500 32.600 -0.902 0.000 1.608 351 M HN -0.015 nan 8.290 nan 0.000 0.507 352 L N 0.000 121.138 121.223 -0.142 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 352 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502