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 2rg0_1_C DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.101 176.300 -0.332 0.000 0.893 2 R CA 0.000 55.945 56.100 -0.259 0.000 0.921 2 R CB 0.000 30.181 30.300 -0.198 0.000 0.687 3 A N 0.385 122.999 122.820 -0.342 0.000 2.324 3 A HA 0.810 5.131 4.320 0.001 0.000 0.330 3 A C 0.092 177.500 177.584 -0.293 0.000 1.165 3 A CA 0.045 51.787 52.037 -0.492 0.000 0.813 3 A CB 1.488 20.042 19.000 -0.743 0.000 1.197 3 A HN 0.811 nan 8.150 nan 0.000 0.484 4 G N -0.343 108.294 108.800 -0.271 0.000 2.613 4 G HA2 0.482 4.443 3.960 0.001 0.000 0.303 4 G HA3 0.482 4.443 3.960 0.001 0.000 0.303 4 G C -0.161 174.712 174.900 -0.046 0.000 1.312 4 G CA -0.388 44.617 45.100 -0.158 0.000 1.036 4 G HN 0.783 nan 8.290 nan 0.000 0.513 5 N N -1.552 117.146 118.700 -0.003 0.000 2.116 5 N HA 0.095 4.836 4.740 0.001 0.000 0.230 5 N C 0.686 176.233 175.510 0.061 0.000 1.326 5 N CA -0.196 52.877 53.050 0.039 0.000 0.867 5 N CB 1.266 39.770 38.487 0.029 0.000 1.174 5 N HN 0.428 nan 8.380 nan 0.000 0.506 6 E N 1.143 121.389 120.200 0.077 0.000 2.502 6 E HA 0.094 4.445 4.350 0.001 0.000 0.194 6 E C -0.724 175.984 176.600 0.180 0.000 1.062 6 E CA 0.648 57.114 56.400 0.110 0.000 0.867 6 E CB 0.231 29.976 29.700 0.076 0.000 0.888 6 E HN 0.140 nan 8.360 nan 0.000 0.510 7 T N 2.303 116.956 114.554 0.165 0.000 3.829 7 T HA 0.217 4.567 4.350 0.001 0.000 0.332 7 T C -2.895 171.883 174.700 0.131 0.000 0.845 7 T CA -1.250 60.953 62.100 0.172 0.000 1.010 7 T CB 1.701 70.716 68.868 0.245 0.000 1.051 7 T HN -0.060 nan 8.240 nan 0.000 0.465 8 P HA 0.235 nan 4.420 nan 0.000 0.268 8 P C -0.391 176.954 177.300 0.075 0.000 1.204 8 P CA -0.045 63.108 63.100 0.089 0.000 0.768 8 P CB 0.844 32.587 31.700 0.071 0.000 0.842 9 E N 3.327 123.563 120.200 0.060 0.000 2.175 9 E HA 0.299 4.650 4.350 0.001 0.000 0.278 9 E C -0.935 175.568 176.600 -0.162 0.000 0.969 9 E CA -0.471 55.917 56.400 -0.020 0.000 0.796 9 E CB 0.417 30.113 29.700 -0.006 0.000 1.104 9 E HN 0.254 nan 8.360 nan 0.000 0.395 10 N N 3.843 122.456 118.700 -0.144 0.000 2.549 10 N HA 0.130 4.871 4.740 0.001 0.000 0.290 10 N C -1.586 173.826 175.510 -0.162 0.000 1.122 10 N CA -0.663 52.254 53.050 -0.221 0.000 0.885 10 N CB 0.930 39.410 38.487 -0.012 0.000 1.455 10 N HN 0.544 nan 8.380 nan 0.000 0.521 11 H N 0.248 119.331 119.070 0.021 0.000 2.819 11 H HA 0.252 4.809 4.556 0.001 0.000 0.303 11 H C -2.242 172.995 175.328 -0.152 0.000 1.058 11 H CA -1.650 54.321 56.048 -0.128 0.000 1.471 11 H CB -0.379 29.323 29.762 -0.099 0.000 1.480 11 H HN 0.219 nan 8.280 nan 0.000 0.517 12 P HA 0.000 nan 4.420 nan 0.000 0.257 12 P C -2.427 174.840 177.300 -0.056 0.000 1.189 12 P CA -0.832 62.192 63.100 -0.126 0.000 0.780 12 P CB -0.049 31.509 31.700 -0.237 0.000 0.772 13 P HA 0.073 nan 4.420 nan 0.000 0.269 13 P C -0.710 176.590 177.300 -0.000 0.000 1.263 13 P CA 0.154 63.255 63.100 0.002 0.000 0.813 13 P CB 0.169 31.877 31.700 0.013 0.000 0.868 14 L N 4.606 125.835 121.223 0.009 0.000 2.346 14 L HA 0.675 5.016 4.340 0.001 0.000 0.276 14 L C -0.098 176.830 176.870 0.097 0.000 1.006 14 L CA -0.260 54.598 54.840 0.030 0.000 0.817 14 L CB 1.809 43.869 42.059 0.001 0.000 1.272 14 L HN 0.296 nan 8.230 nan 0.000 0.421 15 T N 2.135 116.757 114.554 0.114 0.000 2.902 15 T HA 0.700 5.051 4.350 0.001 0.000 0.283 15 T C -0.427 174.436 174.700 0.272 0.000 1.009 15 T CA -0.613 61.585 62.100 0.163 0.000 1.051 15 T CB 1.139 70.049 68.868 0.070 0.000 0.999 15 T HN 0.787 nan 8.240 nan 0.000 0.474 16 W N 2.303 123.633 121.300 0.049 0.000 3.335 16 W HA 0.698 5.358 4.660 0.001 0.000 0.335 16 W C -1.409 175.157 176.519 0.078 0.000 1.164 16 W CA -1.272 56.121 57.345 0.079 0.000 1.010 16 W CB 0.755 30.287 29.460 0.120 0.000 1.524 16 W HN 0.976 nan 8.180 nan 0.000 0.605 17 Q N 1.079 120.785 119.800 -0.157 0.000 2.501 17 Q HA 0.683 5.024 4.340 0.001 0.000 0.288 17 Q C -1.564 174.073 176.000 -0.605 0.000 1.051 17 Q CA -1.109 54.403 55.803 -0.485 0.000 0.788 17 Q CB 3.142 31.773 28.738 -0.179 0.000 1.469 17 Q HN 0.537 nan 8.270 nan 0.000 0.416 18 R N 0.775 120.956 120.500 -0.531 0.000 2.439 18 R HA 0.603 4.944 4.340 0.001 0.000 0.310 18 R C -1.416 174.817 176.300 -0.112 0.000 0.955 18 R CA -0.379 55.528 56.100 -0.322 0.000 0.853 18 R CB 1.365 31.441 30.300 -0.373 0.000 1.171 18 R HN 0.869 nan 8.270 nan 0.000 0.449 19 c N 1.849 120.444 118.600 -0.009 0.000 2.435 19 c HA 0.385 4.955 4.570 0.001 0.000 0.333 19 c C 1.947 176.034 174.090 -0.004 0.000 1.202 19 c CA -0.706 55.611 56.329 -0.020 0.000 1.830 19 c CB 1.532 44.029 42.510 -0.022 0.000 2.326 19 c HN 0.951 nan 8.230 nan 0.000 0.507 20 T N -0.223 114.322 114.554 -0.015 0.000 2.866 20 T HA 0.390 4.741 4.350 0.001 0.000 0.250 20 T C 0.530 175.226 174.700 -0.007 0.000 1.033 20 T CA 1.109 63.204 62.100 -0.009 0.000 1.145 20 T CB 0.021 68.881 68.868 -0.013 0.000 0.866 20 T HN 1.182 nan 8.240 nan 0.000 0.434 21 A N 1.081 123.892 122.820 -0.015 0.000 2.564 21 A HA 0.788 5.109 4.320 0.001 0.000 0.288 21 A C -3.097 174.470 177.584 -0.029 0.000 1.164 21 A CA -2.108 49.920 52.037 -0.015 0.000 0.712 21 A CB 0.770 19.762 19.000 -0.014 0.000 1.303 21 A HN 0.220 nan 8.150 nan 0.000 0.418 22 P HA 0.301 nan 4.420 nan 0.000 0.266 22 P C 0.935 178.204 177.300 -0.052 0.000 1.195 22 P CA 2.165 65.234 63.100 -0.051 0.000 0.768 22 P CB 0.547 32.221 31.700 -0.043 0.000 0.838 23 G N 1.358 110.118 108.800 -0.065 0.000 2.166 23 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 23 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 23 G C 0.111 174.983 174.900 -0.046 0.000 0.986 23 G CA -0.133 44.937 45.100 -0.051 0.000 0.683 23 G HN 0.588 nan 8.290 nan 0.000 0.527 24 N N -0.193 118.477 118.700 -0.051 0.000 2.664 24 N HA 0.588 5.329 4.740 0.001 0.000 0.257 24 N C -0.336 175.141 175.510 -0.055 0.000 1.108 24 N CA 0.004 53.027 53.050 -0.046 0.000 0.822 24 N CB 0.861 39.327 38.487 -0.035 0.000 1.199 24 N HN 0.280 nan 8.380 nan 0.000 0.529 25 c N 0.287 118.847 118.600 -0.066 0.000 3.235 25 c HA 0.699 5.270 4.570 0.001 0.000 0.351 25 c C -0.944 173.086 174.090 -0.099 0.000 1.520 25 c CA -0.751 55.528 56.329 -0.084 0.000 1.474 25 c CB 2.102 44.557 42.510 -0.092 0.000 2.019 25 c HN 0.643 nan 8.230 nan 0.000 0.446 26 Q N -0.069 119.642 119.800 -0.148 0.000 2.284 26 Q HA 0.443 4.784 4.340 0.001 0.000 0.269 26 Q C -1.608 174.263 176.000 -0.215 0.000 1.026 26 Q CA -0.131 55.579 55.803 -0.156 0.000 0.831 26 Q CB 1.283 29.935 28.738 -0.144 0.000 1.322 26 Q HN 0.639 nan 8.270 nan 0.000 0.419 27 T N 2.623 117.082 114.554 -0.159 0.000 2.738 27 T HA 0.270 4.621 4.350 0.001 0.000 0.293 27 T C -0.092 174.491 174.700 -0.196 0.000 0.913 27 T CA -0.222 61.777 62.100 -0.168 0.000 1.103 27 T CB 0.114 68.923 68.868 -0.097 0.000 0.880 27 T HN 0.434 nan 8.240 nan 0.000 0.526 28 V N 4.224 123.952 119.914 -0.311 0.000 2.257 28 V HA 0.302 4.423 4.120 0.001 0.000 0.269 28 V C 0.502 176.503 176.094 -0.155 0.000 1.040 28 V CA -1.210 60.915 62.300 -0.291 0.000 0.813 28 V CB 0.140 31.650 31.823 -0.522 0.000 1.065 28 V HN 0.771 nan 8.190 nan 0.000 0.457 29 N N 3.311 121.978 118.700 -0.056 0.000 2.431 29 N HA 0.517 5.258 4.740 0.001 0.000 0.265 29 N C 0.107 175.650 175.510 0.056 0.000 1.184 29 N CA 0.317 53.373 53.050 0.009 0.000 0.943 29 N CB 1.588 40.073 38.487 -0.003 0.000 1.080 29 N HN 0.880 nan 8.380 nan 0.000 0.477 30 A N 2.644 125.532 122.820 0.113 0.000 2.507 30 A HA 0.633 4.954 4.320 0.001 0.000 0.284 30 A C -1.157 176.464 177.584 0.062 0.000 1.281 30 A CA -0.651 51.452 52.037 0.109 0.000 0.744 30 A CB 1.538 20.667 19.000 0.217 0.000 1.332 30 A HN 0.668 nan 8.150 nan 0.000 0.454 31 E N -0.587 119.625 120.200 0.020 0.000 2.390 31 E HA 0.617 4.968 4.350 0.001 0.000 0.277 31 E C -1.165 175.427 176.600 -0.013 0.000 0.939 31 E CA -0.910 55.485 56.400 -0.008 0.000 0.769 31 E CB 1.656 31.334 29.700 -0.036 0.000 1.251 31 E HN 0.690 nan 8.360 nan 0.000 0.450 32 V N -0.617 119.294 119.914 -0.005 0.000 3.093 32 V HA 0.800 4.920 4.120 0.001 0.000 0.320 32 V C -0.275 175.875 176.094 0.094 0.000 1.093 32 V CA -0.912 61.408 62.300 0.034 0.000 1.016 32 V CB 1.626 33.443 31.823 -0.010 0.000 1.096 32 V HN 0.551 nan 8.190 nan 0.000 0.452 33 V N 1.426 121.438 119.914 0.164 0.000 2.969 33 V HA 0.511 4.631 4.120 0.001 0.000 0.304 33 V C -0.790 175.117 176.094 -0.311 0.000 1.192 33 V CA -0.493 61.859 62.300 0.087 0.000 0.962 33 V CB 2.126 34.029 31.823 0.133 0.000 1.045 33 V HN 0.922 nan 8.190 nan 0.000 0.428 34 I N 3.181 123.332 120.570 -0.698 0.000 2.581 34 I HA 0.302 4.473 4.170 0.001 0.000 0.288 34 I C 0.394 176.127 176.117 -0.640 0.000 1.047 34 I CA 0.000 60.485 61.300 -1.358 0.000 1.374 34 I CB 1.212 38.358 38.000 -1.423 0.000 1.423 34 I HN 0.882 nan 8.210 nan 0.000 0.549 35 D N 4.963 124.916 120.400 -0.746 0.000 2.417 35 D HA 0.153 4.794 4.640 0.001 0.000 0.250 35 D C 1.132 177.543 176.300 0.186 0.000 1.166 35 D CA 0.655 54.579 54.000 -0.126 0.000 0.881 35 D CB 1.402 42.157 40.800 -0.074 0.000 1.164 35 D HN 0.646 nan 8.370 nan 0.000 0.467 36 A N 4.391 127.374 122.820 0.273 0.000 1.929 36 A HA -0.351 3.970 4.320 0.001 0.000 0.221 36 A C 1.954 179.688 177.584 0.250 0.000 1.211 36 A CA 1.904 54.092 52.037 0.253 0.000 0.657 36 A CB -0.774 18.378 19.000 0.254 0.000 0.827 36 A HN 0.765 nan 8.150 nan 0.000 0.462 37 N N -1.439 117.428 118.700 0.278 0.000 2.635 37 N HA -0.104 4.637 4.740 0.001 0.000 0.191 37 N C 1.043 176.540 175.510 -0.023 0.000 1.155 37 N CA 0.745 53.847 53.050 0.086 0.000 0.927 37 N CB -0.170 38.318 38.487 0.003 0.000 0.976 37 N HN 0.776 nan 8.380 nan 0.000 0.448 38 W N 0.436 121.717 121.300 -0.032 0.000 2.808 38 W HA 0.191 4.852 4.660 0.001 0.000 0.266 38 W C 0.444 177.001 176.519 0.063 0.000 1.247 38 W CA -0.495 56.862 57.345 0.020 0.000 1.440 38 W CB 0.285 29.701 29.460 -0.073 0.000 1.040 38 W HN -0.084 nan 8.180 nan 0.000 0.606 39 R N 0.414 121.068 120.500 0.257 0.000 2.827 39 R HA -0.075 4.265 4.340 0.001 0.000 0.269 39 R C -0.328 176.136 176.300 0.273 0.000 1.048 39 R CA 0.025 56.256 56.100 0.218 0.000 1.173 39 R CB 0.171 30.568 30.300 0.162 0.000 1.070 39 R HN -0.166 nan 8.270 nan 0.000 0.498 40 W N 2.630 123.977 121.300 0.078 0.000 2.316 40 W HA 0.300 4.960 4.660 0.001 0.000 0.311 40 W C -1.043 175.517 176.519 0.068 0.000 1.217 40 W CA -0.871 56.523 57.345 0.081 0.000 1.199 40 W CB 0.217 29.746 29.460 0.114 0.000 1.202 40 W HN 0.363 nan 8.180 nan 0.000 0.528 41 L N 7.663 129.003 121.223 0.196 0.000 2.305 41 L HA 0.360 4.701 4.340 0.001 0.000 0.284 41 L C -0.650 176.128 176.870 -0.152 0.000 1.013 41 L CA -0.718 54.092 54.840 -0.051 0.000 0.819 41 L CB 0.973 43.065 42.059 0.055 0.000 1.227 41 L HN 0.630 nan 8.230 nan 0.000 0.417 42 H N 0.414 119.262 119.070 -0.370 0.000 3.079 42 H HA 0.376 4.933 4.556 0.001 0.000 0.356 42 H C -1.075 174.129 175.328 -0.205 0.000 1.221 42 H CA -1.251 54.613 56.048 -0.307 0.000 1.185 42 H CB 0.795 30.204 29.762 -0.588 0.000 1.882 42 H HN 0.509 nan 8.280 nan 0.000 0.543 43 D N 1.145 121.549 120.400 0.008 0.000 2.243 43 D HA -0.141 4.500 4.640 0.001 0.000 0.237 43 D C 0.696 177.005 176.300 0.016 0.000 1.364 43 D CA 0.628 54.625 54.000 -0.005 0.000 0.927 43 D CB 0.423 41.249 40.800 0.043 0.000 1.216 43 D HN 0.905 nan 8.370 nan 0.000 0.517 44 D N -0.989 119.408 120.400 -0.005 0.000 2.183 44 D HA -0.186 4.455 4.640 0.001 0.000 0.203 44 D C 1.209 177.532 176.300 0.038 0.000 0.969 44 D CA 1.191 55.191 54.000 -0.001 0.000 0.842 44 D CB -0.363 40.427 40.800 -0.016 0.000 0.957 44 D HN 0.448 nan 8.370 nan 0.000 0.484 45 N N -0.822 117.902 118.700 0.039 0.000 2.058 45 N HA -0.025 4.716 4.740 0.001 0.000 0.191 45 N C 0.358 175.880 175.510 0.020 0.000 1.037 45 N CA 1.452 54.518 53.050 0.028 0.000 0.848 45 N CB 0.031 38.532 38.487 0.023 0.000 1.021 45 N HN 0.066 nan 8.380 nan 0.000 0.422 46 M N -1.395 118.228 119.600 0.038 0.000 3.227 46 M HA -0.095 4.385 4.480 0.001 0.000 0.265 46 M C -1.214 175.053 176.300 -0.055 0.000 0.437 46 M CA 0.042 55.277 55.300 -0.109 0.000 1.009 46 M CB -0.967 31.512 32.600 -0.202 0.000 3.565 46 M HN 0.280 nan 8.290 nan 0.000 0.329 47 Q N 0.535 120.371 119.800 0.060 0.000 2.256 47 Q HA 0.556 4.897 4.340 0.001 0.000 0.232 47 Q C -0.482 175.615 176.000 0.161 0.000 0.965 47 Q CA -0.327 55.536 55.803 0.100 0.000 0.908 47 Q CB 0.790 29.571 28.738 0.071 0.000 1.209 47 Q HN 0.462 nan 8.270 nan 0.000 0.489 48 N N 0.491 119.308 118.700 0.194 0.000 2.475 48 N HA 0.105 4.845 4.740 0.001 0.000 0.267 48 N C -0.139 175.454 175.510 0.139 0.000 1.169 48 N CA -0.246 52.941 53.050 0.229 0.000 0.947 48 N CB 0.707 39.313 38.487 0.198 0.000 1.061 48 N HN 0.537 nan 8.380 nan 0.000 0.466 49 c N 1.124 119.808 118.600 0.140 0.000 2.618 49 c HA 0.161 4.731 4.570 0.001 0.000 0.264 49 c C 0.155 174.262 174.090 0.029 0.000 1.334 49 c CA -0.432 55.973 56.329 0.128 0.000 1.731 49 c CB -1.847 40.779 42.510 0.193 0.000 1.852 49 c HN 0.700 nan 8.230 nan 0.000 0.566 50 Y N 0.720 120.932 120.300 -0.147 0.000 2.358 50 Y HA 0.501 5.052 4.550 0.001 0.000 0.324 50 Y C -1.626 174.181 175.900 -0.155 0.000 1.123 50 Y CA -0.402 57.513 58.100 -0.309 0.000 1.067 50 Y CB 0.922 39.069 38.460 -0.522 0.000 1.230 50 Y HN 0.032 nan 8.280 nan 0.000 0.429 51 D N 4.257 124.483 120.400 -0.291 0.000 2.354 51 D HA 0.514 5.155 4.640 0.001 0.000 0.230 51 D C 0.105 176.243 176.300 -0.270 0.000 1.361 51 D CA 1.226 55.138 54.000 -0.146 0.000 0.992 51 D CB 0.955 41.712 40.800 -0.073 0.000 1.409 51 D HN 1.021 nan 8.370 nan 0.000 0.573 52 G N 3.646 112.328 108.800 -0.196 0.000 2.516 52 G HA2 -0.205 3.755 3.960 0.001 0.000 0.220 52 G HA3 -0.205 3.755 3.960 0.001 0.000 0.220 52 G C -0.262 174.482 174.900 -0.259 0.000 1.165 52 G CA -0.213 44.782 45.100 -0.175 0.000 1.013 52 G HN 0.466 nan 8.290 nan 0.000 0.590 53 N N 1.636 120.196 118.700 -0.234 0.000 2.458 53 N HA 0.331 5.071 4.740 0.001 0.000 0.274 53 N C 0.185 175.524 175.510 -0.286 0.000 1.242 53 N CA 0.338 53.298 53.050 -0.150 0.000 0.904 53 N CB 1.458 39.967 38.487 0.037 0.000 1.206 53 N HN 0.803 nan 8.380 nan 0.000 0.510 54 Q N -0.376 119.017 119.800 -0.679 0.000 2.578 54 Q HA 0.231 4.572 4.340 0.001 0.000 0.284 54 Q C -1.304 174.230 176.000 -0.777 0.000 0.960 54 Q CA -0.716 54.756 55.803 -0.552 0.000 0.809 54 Q CB 1.530 30.156 28.738 -0.187 0.000 1.462 54 Q HN 0.095 nan 8.270 nan 0.000 0.392 55 W N 0.759 121.727 121.300 -0.553 0.000 1.992 55 W HA 0.337 4.997 4.660 0.001 0.000 0.360 55 W C 0.840 177.225 176.519 -0.224 0.000 1.369 55 W CA 0.191 57.323 57.345 -0.355 0.000 1.403 55 W CB 0.229 29.533 29.460 -0.259 0.000 1.215 55 W HN 0.552 nan 8.180 nan 0.000 0.643 56 T N -1.879 112.748 114.554 0.121 0.000 2.927 56 T HA 0.265 4.616 4.350 0.001 0.000 0.286 56 T C 0.601 175.343 174.700 0.069 0.000 1.040 56 T CA -0.967 61.165 62.100 0.053 0.000 1.010 56 T CB 0.974 69.864 68.868 0.037 0.000 1.177 56 T HN 0.408 nan 8.240 nan 0.000 0.546 57 N N 0.382 119.105 118.700 0.039 0.000 2.550 57 N HA -0.005 4.735 4.740 0.001 0.000 0.186 57 N C 1.753 177.286 175.510 0.039 0.000 1.110 57 N CA 0.675 53.744 53.050 0.032 0.000 0.912 57 N CB -0.447 38.051 38.487 0.019 0.000 0.968 57 N HN 0.774 nan 8.380 nan 0.000 0.448 58 A N -0.132 122.720 122.820 0.054 0.000 2.172 58 A HA 0.022 4.343 4.320 0.001 0.000 0.216 58 A C 0.932 178.557 177.584 0.068 0.000 1.154 58 A CA 0.291 52.364 52.037 0.059 0.000 0.701 58 A CB -0.202 18.840 19.000 0.070 0.000 0.789 58 A HN 0.382 nan 8.150 nan 0.000 0.465 59 c N -2.957 115.689 118.600 0.076 0.000 2.634 59 c HA 0.718 5.288 4.570 0.001 0.000 0.313 59 c C 1.576 175.676 174.090 0.017 0.000 1.198 59 c CA 0.071 56.442 56.329 0.070 0.000 1.605 59 c CB 1.831 44.425 42.510 0.140 0.000 2.196 59 c HN 0.488 nan 8.230 nan 0.000 0.486 60 S N 0.619 116.316 115.700 -0.005 0.000 3.226 60 S HA 0.374 4.845 4.470 0.001 0.000 0.195 60 S C 0.628 175.198 174.600 -0.050 0.000 0.793 60 S CA 0.665 58.852 58.200 -0.021 0.000 0.816 60 S CB 0.109 63.307 63.200 -0.002 0.000 0.847 60 S HN 0.921 nan 8.310 nan 0.000 0.630 61 T N -0.264 114.268 114.554 -0.036 0.000 2.919 61 T HA 0.779 5.130 4.350 0.001 0.000 0.282 61 T C 0.991 175.663 174.700 -0.046 0.000 1.020 61 T CA -0.110 61.967 62.100 -0.038 0.000 0.994 61 T CB 1.118 69.982 68.868 -0.007 0.000 1.180 61 T HN 0.304 nan 8.240 nan 0.000 0.566 62 A N -0.035 122.772 122.820 -0.021 0.000 2.067 62 A HA 0.100 4.420 4.320 0.001 0.000 0.219 62 A C 2.051 179.663 177.584 0.046 0.000 1.158 62 A CA 1.547 53.586 52.037 0.003 0.000 0.661 62 A CB -1.230 17.815 19.000 0.074 0.000 0.801 62 A HN 0.821 nan 8.150 nan 0.000 0.452 63 T N -0.824 113.755 114.554 0.043 0.000 3.053 63 T HA -0.052 4.298 4.350 0.001 0.000 0.236 63 T C 1.813 176.549 174.700 0.060 0.000 0.996 63 T CA 0.638 62.770 62.100 0.054 0.000 1.185 63 T CB -0.350 68.538 68.868 0.033 0.000 0.892 63 T HN 0.684 nan 8.240 nan 0.000 0.432 64 D N 1.443 121.867 120.400 0.040 0.000 2.170 64 D HA -0.199 4.442 4.640 0.001 0.000 0.193 64 D C 2.049 178.384 176.300 0.059 0.000 1.004 64 D CA 1.411 55.432 54.000 0.035 0.000 0.860 64 D CB -0.694 40.118 40.800 0.021 0.000 0.931 64 D HN 0.358 nan 8.370 nan 0.000 0.448 65 c N 1.087 119.741 118.600 0.090 0.000 2.413 65 c HA -0.000 4.570 4.570 0.001 0.000 0.276 65 c C 3.185 177.410 174.090 0.225 0.000 1.248 65 c CA 1.174 57.605 56.329 0.170 0.000 1.742 65 c CB -1.358 41.264 42.510 0.187 0.000 2.017 65 c HN 0.553 nan 8.230 nan 0.000 0.481 66 A N 0.198 123.143 122.820 0.208 0.000 1.971 66 A HA -0.227 4.094 4.320 0.001 0.000 0.222 66 A C 1.856 179.403 177.584 -0.062 0.000 1.182 66 A CA 2.109 54.162 52.037 0.028 0.000 0.649 66 A CB -0.327 18.679 19.000 0.011 0.000 0.818 66 A HN 0.612 nan 8.150 nan 0.000 0.458 67 E N -1.210 118.983 120.200 -0.013 0.000 2.481 67 E HA 0.130 4.481 4.350 0.001 0.000 0.198 67 E C 1.463 178.046 176.600 -0.028 0.000 1.027 67 E CA 0.290 56.668 56.400 -0.037 0.000 0.900 67 E CB 0.269 29.955 29.700 -0.024 0.000 0.993 67 E HN 0.688 nan 8.360 nan 0.000 0.482 68 K N -0.479 119.925 120.400 0.007 0.000 2.172 68 K HA 0.166 4.487 4.320 0.001 0.000 0.203 68 K C 0.626 177.217 176.600 -0.015 0.000 1.040 68 K CA 0.514 56.807 56.287 0.010 0.000 0.974 68 K CB 0.394 32.923 32.500 0.047 0.000 0.857 68 K HN -0.012 nan 8.250 nan 0.000 0.464 69 c N 1.937 120.562 118.600 0.041 0.000 2.364 69 c HA 0.547 5.117 4.570 0.001 0.000 0.356 69 c C 0.174 174.203 174.090 -0.102 0.000 1.201 69 c CA -0.895 55.436 56.329 0.003 0.000 2.227 69 c CB 0.518 43.145 42.510 0.195 0.000 2.387 69 c HN 0.378 nan 8.230 nan 0.000 0.546 70 M N 2.843 122.296 119.600 -0.245 0.000 2.719 70 M HA 0.683 5.164 4.480 0.001 0.000 0.291 70 M C -0.940 175.192 176.300 -0.281 0.000 1.264 70 M CA -0.703 54.416 55.300 -0.302 0.000 0.811 70 M CB 1.672 34.048 32.600 -0.373 0.000 1.756 70 M HN 0.644 nan 8.290 nan 0.000 0.464 71 I N -0.610 119.801 120.570 -0.265 0.000 2.382 71 I HA 0.545 4.715 4.170 0.001 0.000 0.285 71 I C -0.746 175.275 176.117 -0.159 0.000 1.007 71 I CA -0.559 60.651 61.300 -0.151 0.000 1.142 71 I CB 1.563 39.524 38.000 -0.064 0.000 1.289 71 I HN 0.559 nan 8.210 nan 0.000 0.453 72 E N 4.391 124.571 120.200 -0.033 0.000 2.313 72 E HA 0.341 4.692 4.350 0.001 0.000 0.272 72 E C 0.638 177.331 176.600 0.155 0.000 1.038 72 E CA -0.143 56.291 56.400 0.056 0.000 0.863 72 E CB 1.854 31.659 29.700 0.175 0.000 1.060 72 E HN 0.882 nan 8.360 nan 0.000 0.402 73 G N 0.786 109.683 108.800 0.162 0.000 2.939 73 G HA2 0.076 4.037 3.960 0.001 0.000 0.257 73 G HA3 0.076 4.037 3.960 0.001 0.000 0.257 73 G C 0.805 175.761 174.900 0.094 0.000 1.259 73 G CA 0.417 45.609 45.100 0.154 0.000 0.928 73 G HN 0.519 nan 8.290 nan 0.000 0.615 74 A N -0.840 121.946 122.820 -0.056 0.000 1.911 74 A HA 0.519 4.839 4.320 0.001 0.000 0.212 74 A C 2.023 179.609 177.584 0.003 0.000 1.189 74 A CA 1.758 53.700 52.037 -0.159 0.000 0.639 74 A CB -0.880 17.611 19.000 -0.848 0.000 0.839 74 A HN 2.603 nan 8.150 nan 0.000 0.449 75 G N -0.293 108.511 108.800 0.008 0.000 2.596 75 G HA2 -0.264 3.697 3.960 0.001 0.000 0.258 75 G HA3 -0.264 3.697 3.960 0.001 0.000 0.258 75 G C -0.160 174.805 174.900 0.107 0.000 1.207 75 G CA 0.212 45.360 45.100 0.080 0.000 0.954 75 G HN 0.532 nan 8.290 nan 0.000 0.551 76 D N 1.021 121.506 120.400 0.140 0.000 2.398 76 D HA 0.242 4.883 4.640 0.001 0.000 0.250 76 D C 1.161 177.603 176.300 0.236 0.000 1.287 76 D CA -0.051 54.053 54.000 0.174 0.000 0.992 76 D CB -0.145 40.746 40.800 0.153 0.000 1.071 76 D HN 0.387 nan 8.370 nan 0.000 0.514 77 Y N 2.510 122.925 120.300 0.192 0.000 2.384 77 Y HA -0.195 4.356 4.550 0.001 0.000 0.289 77 Y C 1.928 177.990 175.900 0.271 0.000 1.152 77 Y CA 0.750 58.992 58.100 0.236 0.000 1.258 77 Y CB 0.321 38.860 38.460 0.132 0.000 0.979 77 Y HN 0.471 nan 8.280 nan 0.000 0.549 78 L N -1.420 119.990 121.223 0.311 0.000 1.958 78 L HA -0.063 4.277 4.340 0.001 0.000 0.215 78 L C 2.576 179.516 176.870 0.117 0.000 1.146 78 L CA 1.333 56.287 54.840 0.191 0.000 1.182 78 L CB -1.219 40.913 42.059 0.122 0.000 1.060 78 L HN 0.259 nan 8.230 nan 0.000 0.623 79 G N -0.857 107.979 108.800 0.060 0.000 2.931 79 G HA2 -0.377 3.584 3.960 0.001 0.000 0.226 79 G HA3 -0.377 3.584 3.960 0.001 0.000 0.226 79 G C 1.343 176.075 174.900 -0.280 0.000 1.086 79 G CA 1.898 46.987 45.100 -0.018 0.000 0.734 79 G HN 0.515 nan 8.290 nan 0.000 0.650 80 T N -1.139 113.173 114.554 -0.403 0.000 2.939 80 T HA 0.108 4.458 4.350 0.001 0.000 0.254 80 T C 1.945 176.136 174.700 -0.848 0.000 1.041 80 T CA 1.314 62.757 62.100 -1.096 0.000 1.142 80 T CB -0.103 68.102 68.868 -1.104 0.000 0.874 80 T HN 0.460 nan 8.240 nan 0.000 0.452 81 Y N -0.008 120.246 120.300 -0.077 0.000 2.559 81 Y HA 0.451 5.002 4.550 0.001 0.000 0.279 81 Y C 1.999 177.929 175.900 0.051 0.000 1.117 81 Y CA -0.068 58.058 58.100 0.043 0.000 1.263 81 Y CB 0.079 38.606 38.460 0.113 0.000 1.230 81 Y HN 0.262 nan 8.280 nan 0.000 0.528 82 G N 0.518 109.425 108.800 0.179 0.000 2.132 82 G HA2 -0.107 3.854 3.960 0.001 0.000 0.234 82 G HA3 -0.107 3.854 3.960 0.001 0.000 0.234 82 G C 0.015 174.977 174.900 0.103 0.000 0.989 82 G CA -0.064 45.102 45.100 0.110 0.000 0.676 82 G HN 0.641 nan 8.290 nan 0.000 0.522 83 A N -0.269 122.640 122.820 0.148 0.000 2.292 83 A HA 0.930 5.251 4.320 0.001 0.000 0.319 83 A C 0.395 177.957 177.584 -0.038 0.000 1.206 83 A CA 0.669 52.696 52.037 -0.017 0.000 0.835 83 A CB 1.315 20.234 19.000 -0.135 0.000 1.164 83 A HN 1.127 nan 8.150 nan 0.000 0.505 84 S N -0.222 115.406 115.700 -0.121 0.000 2.720 84 S HA 0.831 5.302 4.470 0.001 0.000 0.287 84 S C -0.559 173.963 174.600 -0.131 0.000 1.168 84 S CA -0.589 57.559 58.200 -0.087 0.000 0.832 84 S CB 1.927 65.110 63.200 -0.028 0.000 1.166 84 S HN 0.888 nan 8.310 nan 0.000 0.493 85 T N 1.441 115.944 114.554 -0.086 0.000 2.952 85 T HA 0.650 5.001 4.350 0.001 0.000 0.305 85 T C -1.886 172.791 174.700 -0.038 0.000 1.064 85 T CA -0.457 61.597 62.100 -0.077 0.000 1.008 85 T CB 0.923 69.737 68.868 -0.090 0.000 1.078 85 T HN 0.570 nan 8.240 nan 0.000 0.459 86 S N 2.692 118.376 115.700 -0.027 0.000 2.461 86 S HA 0.559 5.029 4.470 0.001 0.000 0.216 86 S C 1.079 175.679 174.600 -0.000 0.000 1.201 86 S CA -0.367 57.826 58.200 -0.012 0.000 1.171 86 S CB 0.821 64.012 63.200 -0.014 0.000 1.169 86 S HN 1.396 nan 8.310 nan 0.000 0.456 87 G N 3.820 112.623 108.800 0.005 0.000 3.523 87 G HA2 -0.437 3.523 3.960 0.001 0.000 0.361 87 G HA3 -0.437 3.523 3.960 0.001 0.000 0.361 87 G C 0.495 175.413 174.900 0.030 0.000 1.349 87 G CA 1.374 46.483 45.100 0.015 0.000 1.173 87 G HN 0.654 nan 8.290 nan 0.000 0.709 88 D N 2.002 122.423 120.400 0.036 0.000 2.349 88 D HA 0.492 5.133 4.640 0.001 0.000 0.215 88 D C 1.016 177.355 176.300 0.065 0.000 1.016 88 D CA 1.136 55.172 54.000 0.060 0.000 0.870 88 D CB 0.260 41.093 40.800 0.056 0.000 0.917 88 D HN 0.945 nan 8.370 nan 0.000 0.524 89 A N 0.635 123.477 122.820 0.037 0.000 2.455 89 A HA 0.540 4.861 4.320 0.001 0.000 0.300 89 A C -1.468 176.119 177.584 0.006 0.000 1.040 89 A CA -0.743 51.316 52.037 0.037 0.000 0.697 89 A CB 1.734 20.743 19.000 0.015 0.000 1.265 89 A HN 0.091 nan 8.150 nan 0.000 0.407 90 L N 1.642 122.884 121.223 0.032 0.000 2.295 90 L HA 0.762 5.102 4.340 0.001 0.000 0.285 90 L C -0.153 176.717 176.870 -0.000 0.000 1.035 90 L CA 0.515 55.339 54.840 -0.027 0.000 0.806 90 L CB 1.721 43.731 42.059 -0.081 0.000 1.214 90 L HN 0.663 nan 8.230 nan 0.000 0.426 91 T N 6.041 120.540 114.554 -0.092 0.000 2.856 91 T HA 0.561 4.911 4.350 0.001 0.000 0.283 91 T C -0.510 174.126 174.700 -0.107 0.000 1.008 91 T CA -0.340 61.697 62.100 -0.105 0.000 0.997 91 T CB 1.123 69.939 68.868 -0.087 0.000 0.992 91 T HN 0.456 nan 8.240 nan 0.000 0.454 92 L N 3.314 124.498 121.223 -0.065 0.000 2.366 92 L HA 0.408 4.748 4.340 0.001 0.000 0.266 92 L C 0.367 177.276 176.870 0.066 0.000 1.010 92 L CA -0.746 54.099 54.840 0.009 0.000 0.879 92 L CB 1.018 43.136 42.059 0.098 0.000 1.228 92 L HN 0.391 nan 8.230 nan 0.000 0.439 93 K N 1.810 122.253 120.400 0.073 0.000 2.412 93 K HA 0.012 4.332 4.320 0.001 0.000 0.281 93 K C 0.677 177.389 176.600 0.186 0.000 1.027 93 K CA -0.009 56.348 56.287 0.117 0.000 0.989 93 K CB 1.053 33.608 32.500 0.091 0.000 0.935 93 K HN 0.277 nan 8.250 nan 0.000 0.475 94 F N 3.830 123.839 119.950 0.098 0.000 1.995 94 F HA -0.201 4.327 4.527 0.001 0.000 0.300 94 F C 0.759 176.651 175.800 0.153 0.000 1.256 94 F CA 1.210 59.292 58.000 0.138 0.000 1.191 94 F CB -0.121 38.955 39.000 0.127 0.000 0.950 94 F HN 0.186 nan 8.300 nan 0.000 0.517 95 V N 0.782 120.717 119.914 0.035 0.000 2.509 95 V HA 0.387 4.507 4.120 0.001 0.000 0.284 95 V C -0.004 176.120 176.094 0.049 0.000 1.047 95 V CA 0.278 62.551 62.300 -0.045 0.000 0.952 95 V CB 1.151 33.062 31.823 0.146 0.000 0.988 95 V HN 0.628 nan 8.190 nan 0.000 0.469 96 T N 3.080 117.626 114.554 -0.014 0.000 2.906 96 T HA 0.663 5.013 4.350 0.001 0.000 0.295 96 T C -1.046 173.620 174.700 -0.057 0.000 1.061 96 T CA -1.006 61.077 62.100 -0.030 0.000 1.000 96 T CB 1.950 70.773 68.868 -0.076 0.000 1.103 96 T HN 0.630 nan 8.240 nan 0.000 0.486 97 K N 2.550 122.935 120.400 -0.024 0.000 2.345 97 K HA 0.645 4.965 4.320 0.001 0.000 0.255 97 K C -0.705 175.931 176.600 0.060 0.000 0.934 97 K CA -0.998 55.300 56.287 0.017 0.000 0.801 97 K CB 1.470 33.988 32.500 0.030 0.000 1.137 97 K HN 0.921 nan 8.250 nan 0.000 0.424 98 H N -0.240 118.763 119.070 -0.112 0.000 2.960 98 H HA 0.275 4.832 4.556 0.001 0.000 0.303 98 H C 0.347 175.513 175.328 -0.269 0.000 1.412 98 H CA -1.303 54.641 56.048 -0.173 0.000 1.227 98 H CB 0.507 30.166 29.762 -0.171 0.000 1.912 98 H HN 0.676 nan 8.280 nan 0.000 0.583 99 E N -0.603 119.269 120.200 -0.546 0.000 2.219 99 E HA -0.164 4.186 4.350 0.001 0.000 0.198 99 E C -0.111 175.968 176.600 -0.869 0.000 0.998 99 E CA 1.975 57.884 56.400 -0.819 0.000 0.818 99 E CB -0.098 28.859 29.700 -1.238 0.000 0.741 99 E HN 0.583 nan 8.360 nan 0.000 0.477 100 Y N -2.103 117.837 120.300 -0.601 0.000 2.719 100 Y HA 0.489 5.040 4.550 0.001 0.000 0.251 100 Y C 0.223 175.963 175.900 -0.266 0.000 1.159 100 Y CA -0.433 57.394 58.100 -0.455 0.000 1.166 100 Y CB 1.598 39.768 38.460 -0.483 0.000 1.219 100 Y HN -0.028 nan 8.280 nan 0.000 0.551 101 G N 0.257 109.125 108.800 0.113 0.000 1.843 101 G HA2 0.127 4.088 3.960 0.001 0.000 0.278 101 G HA3 0.127 4.088 3.960 0.001 0.000 0.278 101 G C -0.956 174.049 174.900 0.175 0.000 1.708 101 G CA -0.982 44.264 45.100 0.243 0.000 0.918 101 G HN -0.121 nan 8.290 nan 0.000 0.661 102 T N 2.000 116.599 114.554 0.074 0.000 2.754 102 T HA 0.226 4.577 4.350 0.001 0.000 0.282 102 T C 0.575 175.272 174.700 -0.005 0.000 0.923 102 T CA 0.555 62.672 62.100 0.027 0.000 1.164 102 T CB 0.050 68.939 68.868 0.036 0.000 0.873 102 T HN 0.609 nan 8.240 nan 0.000 0.537 103 N N 2.879 121.548 118.700 -0.052 0.000 2.372 103 N HA 0.438 5.179 4.740 0.001 0.000 0.291 103 N C -1.085 174.389 175.510 -0.059 0.000 1.024 103 N CA -0.684 52.347 53.050 -0.031 0.000 0.873 103 N CB 1.134 39.594 38.487 -0.044 0.000 1.206 103 N HN 0.206 nan 8.380 nan 0.000 0.486 104 V N 3.221 123.088 119.914 -0.078 0.000 2.328 104 V HA 0.700 4.821 4.120 0.001 0.000 0.278 104 V C 0.961 176.961 176.094 -0.157 0.000 1.021 104 V CA -0.062 62.048 62.300 -0.316 0.000 0.838 104 V CB 0.099 31.794 31.823 -0.213 0.000 0.999 104 V HN 1.032 nan 8.190 nan 0.000 0.447 105 G N 4.815 113.445 108.800 -0.284 0.000 2.953 105 G HA2 0.046 4.007 3.960 0.001 0.000 0.421 105 G HA3 0.046 4.007 3.960 0.001 0.000 0.421 105 G C -0.168 174.973 174.900 0.401 0.000 1.531 105 G CA 0.011 45.188 45.100 0.128 0.000 0.971 105 G HN 1.776 nan 8.290 nan 0.000 0.558 106 S N -0.972 114.913 115.700 0.307 0.000 2.625 106 S HA 0.815 5.286 4.470 0.001 0.000 0.271 106 S C -0.752 173.626 174.600 -0.371 0.000 1.161 106 S CA -0.477 57.654 58.200 -0.115 0.000 0.820 106 S CB 2.425 65.619 63.200 -0.010 0.000 1.137 106 S HN 1.258 nan 8.310 nan 0.000 0.470 107 R N 0.643 120.437 120.500 -1.177 0.000 2.483 107 R HA 0.674 5.014 4.340 0.001 0.000 0.303 107 R C -1.919 173.732 176.300 -1.082 0.000 0.987 107 R CA -0.423 55.169 56.100 -0.848 0.000 0.881 107 R CB 0.734 30.583 30.300 -0.752 0.000 1.177 107 R HN 0.609 nan 8.270 nan 0.000 0.451 108 F N 2.604 122.108 119.950 -0.744 0.000 2.541 108 F HA 0.546 5.074 4.527 0.001 0.000 0.331 108 F C -0.555 174.820 175.800 -0.710 0.000 1.057 108 F CA -0.630 56.941 58.000 -0.717 0.000 0.975 108 F CB 1.216 39.958 39.000 -0.429 0.000 1.246 108 F HN 0.303 nan 8.300 nan 0.000 0.484 109 Y N 1.104 121.424 120.300 0.033 0.000 2.512 109 Y HA 0.487 5.038 4.550 0.001 0.000 0.348 109 Y C -0.279 175.646 175.900 0.042 0.000 0.990 109 Y CA -1.404 56.702 58.100 0.010 0.000 1.033 109 Y CB 0.710 39.262 38.460 0.153 0.000 1.259 109 Y HN 0.160 nan 8.280 nan 0.000 0.461 110 L N 2.228 123.534 121.223 0.138 0.000 2.464 110 L HA 0.366 4.706 4.340 0.001 0.000 0.224 110 L C 0.125 177.121 176.870 0.211 0.000 1.219 110 L CA 0.202 55.093 54.840 0.085 0.000 0.831 110 L CB 0.402 42.461 42.059 -0.000 0.000 1.284 110 L HN 0.781 nan 8.230 nan 0.000 0.522 111 M N 0.284 119.943 119.600 0.098 0.000 3.084 111 M HA 0.212 4.692 4.480 0.001 0.000 0.273 111 M C -1.584 174.711 176.300 -0.009 0.000 1.242 111 M CA -0.672 54.653 55.300 0.042 0.000 0.819 111 M CB 2.333 34.892 32.600 -0.070 0.000 1.625 111 M HN 0.456 nan 8.290 nan 0.000 0.493 112 N N 0.572 119.235 118.700 -0.062 0.000 2.648 112 N HA 0.583 5.324 4.740 0.001 0.000 0.261 112 N C -0.560 174.892 175.510 -0.097 0.000 1.138 112 N CA 1.213 54.232 53.050 -0.052 0.000 0.804 112 N CB 1.013 39.477 38.487 -0.038 0.000 1.237 112 N HN 0.976 nan 8.380 nan 0.000 0.532 113 G N 3.234 111.972 108.800 -0.103 0.000 2.587 113 G HA2 -0.185 3.776 3.960 0.001 0.000 0.212 113 G HA3 -0.185 3.776 3.960 0.001 0.000 0.212 113 G C -2.152 172.599 174.900 -0.248 0.000 1.327 113 G CA -0.234 44.787 45.100 -0.132 0.000 0.898 113 G HN 0.350 nan 8.290 nan 0.000 0.551 114 P HA 0.147 nan 4.420 nan 0.000 0.241 114 P C 0.547 177.569 177.300 -0.465 0.000 1.191 114 P CA 1.413 64.214 63.100 -0.499 0.000 0.771 114 P CB 0.395 31.972 31.700 -0.205 0.000 0.929 115 D N 0.089 120.306 120.400 -0.305 0.000 2.855 115 D HA 0.061 4.701 4.640 0.001 0.000 0.257 115 D C 0.701 176.805 176.300 -0.327 0.000 1.542 115 D CA 0.361 54.200 54.000 -0.267 0.000 1.164 115 D CB 0.471 41.174 40.800 -0.162 0.000 1.004 115 D HN 0.074 nan 8.370 nan 0.000 0.293 116 K N 0.274 120.524 120.400 -0.250 0.000 2.120 116 K HA 0.198 4.518 4.320 0.001 0.000 0.245 116 K C -0.519 175.912 176.600 -0.282 0.000 1.024 116 K CA -0.406 55.724 56.287 -0.262 0.000 0.906 116 K CB 0.200 32.632 32.500 -0.113 0.000 1.051 116 K HN 0.058 nan 8.250 nan 0.000 0.491 117 Y N 0.674 120.934 120.300 -0.066 0.000 2.316 117 Y HA 0.102 4.653 4.550 0.001 0.000 0.331 117 Y C 0.858 176.716 175.900 -0.070 0.000 1.083 117 Y CA -0.362 57.702 58.100 -0.059 0.000 1.206 117 Y CB 0.982 39.404 38.460 -0.063 0.000 1.195 117 Y HN 0.559 nan 8.280 nan 0.000 0.497 118 Q N 3.600 123.441 119.800 0.068 0.000 2.373 118 Q HA 0.310 4.651 4.340 0.001 0.000 0.255 118 Q C -0.832 175.115 176.000 -0.087 0.000 0.980 118 Q CA -0.416 55.347 55.803 -0.067 0.000 0.882 118 Q CB 0.548 29.180 28.738 -0.176 0.000 1.249 118 Q HN 0.550 nan 8.270 nan 0.000 0.438 119 M N 2.695 122.205 119.600 -0.151 0.000 2.436 119 M HA 0.457 4.938 4.480 0.001 0.000 0.331 119 M C -1.256 174.925 176.300 -0.197 0.000 1.135 119 M CA -0.554 54.703 55.300 -0.073 0.000 0.987 119 M CB 0.901 33.484 32.600 -0.029 0.000 1.687 119 M HN 0.372 nan 8.290 nan 0.000 0.445 120 F N 1.881 121.730 119.950 -0.169 0.000 2.458 120 F HA 0.424 4.952 4.527 0.001 0.000 0.336 120 F C 0.384 175.998 175.800 -0.311 0.000 1.114 120 F CA -0.725 57.068 58.000 -0.344 0.000 0.987 120 F CB 1.221 39.815 39.000 -0.676 0.000 1.130 120 F HN 0.522 nan 8.300 nan 0.000 0.458 121 N N 4.949 123.701 118.700 0.087 0.000 2.457 121 N HA 0.241 4.981 4.740 0.001 0.000 0.250 121 N C 0.122 175.790 175.510 0.262 0.000 0.982 121 N CA -0.359 52.743 53.050 0.087 0.000 0.941 121 N CB 2.135 40.689 38.487 0.110 0.000 1.120 121 N HN 0.425 nan 8.380 nan 0.000 0.505 122 L N 1.580 122.779 121.223 -0.040 0.000 2.102 122 L HA 0.129 4.469 4.340 0.001 0.000 0.202 122 L C 1.243 178.246 176.870 0.222 0.000 1.076 122 L CA 0.790 55.567 54.840 -0.105 0.000 0.761 122 L CB -0.424 41.082 42.059 -0.921 0.000 0.921 122 L HN 0.607 nan 8.230 nan 0.000 0.444 123 M N 0.674 120.356 119.600 0.136 0.000 2.338 123 M HA 0.283 4.764 4.480 0.001 0.000 0.360 123 M C 1.060 177.464 176.300 0.174 0.000 1.547 123 M CA 1.139 56.547 55.300 0.181 0.000 1.001 123 M CB -0.201 32.468 32.600 0.114 0.000 2.008 123 M HN 0.350 nan 8.290 nan 0.000 0.464 124 G N 2.753 111.667 108.800 0.190 0.000 2.143 124 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 124 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 124 G C -0.446 174.532 174.900 0.130 0.000 0.991 124 G CA 0.413 45.597 45.100 0.141 0.000 0.689 124 G HN 0.790 nan 8.290 nan 0.000 0.522 125 N N -0.415 118.412 118.700 0.211 0.000 2.761 125 N HA 0.662 5.403 4.740 0.001 0.000 0.283 125 N C -0.465 175.191 175.510 0.242 0.000 1.377 125 N CA -0.480 52.627 53.050 0.096 0.000 0.791 125 N CB 1.200 39.585 38.487 -0.170 0.000 1.540 125 N HN 0.543 nan 8.380 nan 0.000 0.539 126 E N -0.207 120.049 120.200 0.092 0.000 2.410 126 E HA 0.679 5.030 4.350 0.001 0.000 0.269 126 E C -1.505 175.370 176.600 0.458 0.000 0.937 126 E CA -0.789 55.743 56.400 0.220 0.000 0.793 126 E CB 1.893 31.667 29.700 0.123 0.000 1.314 126 E HN 0.279 nan 8.360 nan 0.000 0.447 127 L N 0.256 121.774 121.223 0.491 0.000 2.211 127 L HA 0.924 5.265 4.340 0.001 0.000 0.259 127 L C -1.575 175.487 176.870 0.319 0.000 1.031 127 L CA -0.506 54.664 54.840 0.550 0.000 0.877 127 L CB 2.053 44.480 42.059 0.613 0.000 1.457 127 L HN 0.941 nan 8.230 nan 0.000 0.466 128 A N 1.160 124.180 122.820 0.333 0.000 2.594 128 A HA 0.619 4.939 4.320 0.001 0.000 0.301 128 A C -1.825 175.958 177.584 0.332 0.000 1.022 128 A CA -0.192 51.988 52.037 0.238 0.000 0.738 128 A CB 0.366 19.596 19.000 0.384 0.000 1.263 128 A HN 1.122 nan 8.150 nan 0.000 0.409 129 F N 0.056 120.002 119.950 -0.006 0.000 2.665 129 F HA 0.736 5.264 4.527 0.002 0.000 0.308 129 F C -0.964 174.768 175.800 -0.113 0.000 1.112 129 F CA -1.021 56.970 58.000 -0.015 0.000 0.972 129 F CB 0.971 39.953 39.000 -0.030 0.000 1.295 129 F HN 0.434 nan 8.300 nan 0.000 0.440 130 D N 1.631 122.029 120.400 -0.002 0.000 2.312 130 D HA 0.535 5.175 4.640 0.001 0.000 0.248 130 D C -0.994 175.158 176.300 -0.246 0.000 1.086 130 D CA -0.257 53.616 54.000 -0.212 0.000 0.948 130 D CB 2.576 43.314 40.800 -0.104 0.000 1.162 130 D HN 0.617 nan 8.370 nan 0.000 0.446 131 V N 0.554 120.099 119.914 -0.614 0.000 2.924 131 V HA 0.193 4.314 4.120 0.001 0.000 0.300 131 V C -1.993 173.637 176.094 -0.773 0.000 1.227 131 V CA -0.757 61.152 62.300 -0.652 0.000 0.954 131 V CB 2.418 33.844 31.823 -0.662 0.000 1.055 131 V HN 0.439 nan 8.190 nan 0.000 0.429 132 D N 5.576 125.685 120.400 -0.485 0.000 2.349 132 D HA 0.632 5.272 4.640 0.001 0.000 0.232 132 D C -0.194 175.951 176.300 -0.259 0.000 1.071 132 D CA -0.158 53.655 54.000 -0.312 0.000 0.832 132 D CB 1.756 42.422 40.800 -0.222 0.000 1.086 132 D HN 0.621 nan 8.370 nan 0.000 0.504 133 L N 2.129 123.285 121.223 -0.112 0.000 3.524 133 L HA 0.262 4.603 4.340 0.001 0.000 0.337 133 L C 1.416 178.278 176.870 -0.013 0.000 1.330 133 L CA -0.505 54.317 54.840 -0.029 0.000 0.966 133 L CB -0.241 41.893 42.059 0.125 0.000 1.395 133 L HN 0.196 nan 8.230 nan 0.000 0.616 134 S N 0.267 115.925 115.700 -0.069 0.000 2.368 134 S HA -0.171 4.300 4.470 0.001 0.000 0.225 134 S C 1.622 176.131 174.600 -0.151 0.000 1.030 134 S CA 2.298 60.417 58.200 -0.135 0.000 0.999 134 S CB -0.304 62.808 63.200 -0.147 0.000 0.844 134 S HN 0.567 nan 8.310 nan 0.000 0.459 135 T N 2.033 116.509 114.554 -0.129 0.000 3.051 135 T HA 0.117 4.468 4.350 0.001 0.000 0.269 135 T C 0.388 174.976 174.700 -0.186 0.000 1.127 135 T CA 0.549 62.553 62.100 -0.160 0.000 1.107 135 T CB -0.292 68.512 68.868 -0.107 0.000 0.898 135 T HN 0.291 nan 8.240 nan 0.000 0.517 136 V N 3.163 123.010 119.914 -0.112 0.000 2.439 136 V HA 0.170 4.291 4.120 0.001 0.000 0.271 136 V C 0.524 176.577 176.094 -0.069 0.000 1.040 136 V CA -0.380 61.871 62.300 -0.082 0.000 1.002 136 V CB 0.306 32.144 31.823 0.025 0.000 1.000 136 V HN 0.316 nan 8.190 nan 0.000 0.477 137 E N 2.130 122.234 120.200 -0.161 0.000 2.518 137 E HA 0.392 4.743 4.350 0.001 0.000 0.248 137 E C -0.245 176.312 176.600 -0.072 0.000 1.028 137 E CA -0.792 55.566 56.400 -0.069 0.000 0.922 137 E CB 1.072 30.560 29.700 -0.354 0.000 1.299 137 E HN 0.634 nan 8.360 nan 0.000 0.457 138 c N 0.519 119.009 118.600 -0.183 0.000 2.597 138 c HA 0.285 4.856 4.570 0.001 0.000 0.412 138 c C 1.661 175.655 174.090 -0.159 0.000 1.348 138 c CA 1.086 57.275 56.329 -0.233 0.000 1.769 138 c CB -1.136 41.176 42.510 -0.329 0.000 2.641 138 c HN 1.005 nan 8.230 nan 0.000 0.612 139 G N 2.146 110.845 108.800 -0.168 0.000 2.168 139 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 139 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 139 G C -0.106 174.729 174.900 -0.108 0.000 0.977 139 G CA 0.372 45.390 45.100 -0.136 0.000 0.659 139 G HN 0.753 nan 8.290 nan 0.000 0.533 140 I N 0.128 120.635 120.570 -0.106 0.000 2.493 140 I HA 0.415 4.586 4.170 0.001 0.000 0.298 140 I C -0.389 175.763 176.117 0.058 0.000 0.998 140 I CA -1.103 60.168 61.300 -0.047 0.000 1.137 140 I CB 1.891 39.791 38.000 -0.168 0.000 1.310 140 I HN -0.013 nan 8.210 nan 0.000 0.445 141 N N 3.563 122.394 118.700 0.218 0.000 2.483 141 N HA 0.190 4.930 4.740 0.001 0.000 0.267 141 N C -0.770 175.036 175.510 0.494 0.000 0.998 141 N CA -0.267 52.974 53.050 0.319 0.000 0.918 141 N CB 1.737 40.449 38.487 0.374 0.000 1.215 141 N HN 0.621 nan 8.380 nan 0.000 0.500 142 S N 2.350 118.295 115.700 0.408 0.000 2.921 142 S HA 0.718 5.189 4.470 0.001 0.000 0.244 142 S C -0.098 174.933 174.600 0.718 0.000 1.291 142 S CA -0.659 57.833 58.200 0.487 0.000 1.010 142 S CB 0.109 63.480 63.200 0.285 0.000 1.255 142 S HN 0.536 nan 8.310 nan 0.000 0.492 143 A N 3.004 126.266 122.820 0.735 0.000 2.346 143 A HA 0.955 5.276 4.320 0.001 0.000 0.313 143 A C -0.834 176.964 177.584 0.356 0.000 1.140 143 A CA -1.043 51.401 52.037 0.677 0.000 0.826 143 A CB 1.448 20.787 19.000 0.566 0.000 1.332 143 A HN 1.179 nan 8.150 nan 0.000 0.457 144 L N -0.215 121.060 121.223 0.088 0.000 2.424 144 L HA 0.891 5.232 4.340 0.001 0.000 0.258 144 L C -1.347 175.455 176.870 -0.114 0.000 0.995 144 L CA -0.475 54.053 54.840 -0.520 0.000 0.821 144 L CB 2.095 43.517 42.059 -1.062 0.000 1.383 144 L HN 1.100 nan 8.230 nan 0.000 0.410 145 Y N 0.558 120.677 120.300 -0.303 0.000 2.960 145 Y HA 0.511 5.061 4.550 0.001 0.000 0.361 145 Y C -1.964 173.746 175.900 -0.317 0.000 1.318 145 Y CA -1.668 56.347 58.100 -0.141 0.000 1.103 145 Y CB 0.680 39.181 38.460 0.067 0.000 1.650 145 Y HN 0.378 nan 8.280 nan 0.000 0.436 146 F N 2.416 122.486 119.950 0.200 0.000 2.430 146 F HA 0.581 5.109 4.527 0.001 0.000 0.362 146 F C -0.479 175.366 175.800 0.075 0.000 1.103 146 F CA -1.109 56.904 58.000 0.022 0.000 1.045 146 F CB 1.936 40.886 39.000 -0.082 0.000 1.276 146 F HN 0.526 nan 8.300 nan 0.000 0.444 147 V N 1.433 121.484 119.914 0.229 0.000 2.384 147 V HA 0.750 4.871 4.120 0.001 0.000 0.287 147 V C 0.140 176.208 176.094 -0.044 0.000 1.020 147 V CA -0.927 61.387 62.300 0.023 0.000 0.850 147 V CB 1.185 32.913 31.823 -0.158 0.000 0.987 147 V HN 0.755 nan 8.190 nan 0.000 0.436 148 A N 7.528 130.318 122.820 -0.049 0.000 3.030 148 A HA 0.500 4.820 4.320 0.001 0.000 0.273 148 A C 0.561 178.102 177.584 -0.072 0.000 1.841 148 A CA -0.176 51.829 52.037 -0.054 0.000 1.479 148 A CB -0.873 18.103 19.000 -0.040 0.000 1.048 148 A HN 0.941 nan 8.150 nan 0.000 0.612 149 M N -0.105 119.410 119.600 -0.141 0.000 2.082 149 M HA 0.409 4.890 4.480 0.001 0.000 0.218 149 M C 0.325 176.547 176.300 -0.130 0.000 1.175 149 M CA -0.345 54.853 55.300 -0.169 0.000 0.985 149 M CB 0.184 32.565 32.600 -0.365 0.000 1.250 149 M HN 0.392 nan 8.290 nan 0.000 0.547 150 E N 0.673 120.792 120.200 -0.135 0.000 2.283 150 E HA 0.082 4.433 4.350 0.001 0.000 0.267 150 E C 0.327 176.975 176.600 0.079 0.000 1.045 150 E CA -0.176 56.198 56.400 -0.044 0.000 0.884 150 E CB 1.751 31.416 29.700 -0.059 0.000 1.106 150 E HN 0.639 nan 8.360 nan 0.000 0.408 151 E N 1.158 121.411 120.200 0.087 0.000 2.072 151 E HA -0.199 4.152 4.350 0.001 0.000 0.191 151 E C 0.478 177.161 176.600 0.138 0.000 0.985 151 E CA 1.643 58.124 56.400 0.136 0.000 0.801 151 E CB 0.207 29.932 29.700 0.041 0.000 0.750 151 E HN 0.452 nan 8.360 nan 0.000 0.452 152 D N -1.958 118.483 120.400 0.067 0.000 2.368 152 D HA 0.154 4.795 4.640 0.001 0.000 0.218 152 D C 1.010 177.323 176.300 0.022 0.000 1.112 152 D CA 0.544 54.539 54.000 -0.008 0.000 0.834 152 D CB 0.672 41.462 40.800 -0.017 0.000 0.953 152 D HN 0.285 nan 8.370 nan 0.000 0.505 153 G N -0.375 108.529 108.800 0.173 0.000 2.176 153 G HA2 -0.085 3.876 3.960 0.001 0.000 0.253 153 G HA3 -0.085 3.876 3.960 0.001 0.000 0.253 153 G C 1.148 176.093 174.900 0.075 0.000 0.979 153 G CA 0.104 45.337 45.100 0.221 0.000 0.641 153 G HN 1.340 nan 8.290 nan 0.000 0.530 154 G N -0.801 108.017 108.800 0.031 0.000 2.137 154 G HA2 -0.219 3.741 3.960 0.001 0.000 0.237 154 G HA3 -0.219 3.741 3.960 0.001 0.000 0.237 154 G C 0.966 175.907 174.900 0.069 0.000 1.002 154 G CA 1.309 46.422 45.100 0.022 0.000 0.702 154 G HN 1.439 nan 8.290 nan 0.000 0.515 155 M N -0.204 119.418 119.600 0.036 0.000 2.374 155 M HA 0.289 4.770 4.480 0.001 0.000 0.264 155 M C 2.385 178.689 176.300 0.008 0.000 1.067 155 M CA 2.445 57.760 55.300 0.026 0.000 1.103 155 M CB -0.060 32.551 32.600 0.018 0.000 1.402 155 M HN 0.622 nan 8.290 nan 0.000 0.444 156 A N -0.771 122.041 122.820 -0.014 0.000 2.014 156 A HA 0.016 4.336 4.320 0.001 0.000 0.210 156 A C 2.083 179.611 177.584 -0.092 0.000 1.188 156 A CA 0.867 52.879 52.037 -0.042 0.000 0.731 156 A CB -0.607 18.366 19.000 -0.044 0.000 0.858 156 A HN 0.601 nan 8.150 nan 0.000 0.464 157 S N -0.561 115.061 115.700 -0.131 0.000 2.359 157 S HA -0.118 4.353 4.470 0.001 0.000 0.224 157 S C 0.344 174.596 174.600 -0.579 0.000 1.035 157 S CA 0.863 58.843 58.200 -0.366 0.000 1.018 157 S CB -0.677 62.286 63.200 -0.395 0.000 0.876 157 S HN 0.478 nan 8.310 nan 0.000 0.448 158 Y N 1.875 122.143 120.300 -0.052 0.000 2.555 158 Y HA 0.463 5.014 4.550 0.001 0.000 0.326 158 Y C -2.056 173.819 175.900 -0.042 0.000 0.984 158 Y CA -2.661 55.416 58.100 -0.038 0.000 1.298 158 Y CB 1.165 39.603 38.460 -0.036 0.000 1.094 158 Y HN 0.032 nan 8.280 nan 0.000 0.500 159 P HA -0.316 nan 4.420 nan 0.000 0.222 159 P C 1.462 178.771 177.300 0.016 0.000 1.154 159 P CA 1.958 65.068 63.100 0.017 0.000 0.874 159 P CB 0.271 31.977 31.700 0.010 0.000 0.787 160 S N -1.733 113.984 115.700 0.028 0.000 2.840 160 S HA 0.028 4.499 4.470 0.001 0.000 0.235 160 S C 0.478 175.043 174.600 -0.058 0.000 0.968 160 S CA -0.414 57.776 58.200 -0.017 0.000 1.026 160 S CB -1.482 61.708 63.200 -0.016 0.000 0.788 160 S HN -0.041 nan 8.310 nan 0.000 0.487 161 N N 1.752 120.436 118.700 -0.027 0.000 2.479 161 N HA 0.367 5.108 4.740 0.001 0.000 0.261 161 N C -1.160 174.332 175.510 -0.030 0.000 0.979 161 N CA -0.260 52.765 53.050 -0.042 0.000 0.930 161 N CB 1.497 39.990 38.487 0.009 0.000 1.172 161 N HN 0.281 nan 8.380 nan 0.000 0.499 162 Q N 2.109 121.878 119.800 -0.052 0.000 2.719 162 Q HA 0.581 4.922 4.340 0.001 0.000 0.376 162 Q C -0.285 175.710 176.000 -0.009 0.000 0.856 162 Q CA -0.329 55.458 55.803 -0.027 0.000 1.038 162 Q CB 1.209 29.922 28.738 -0.042 0.000 1.418 162 Q HN 0.664 nan 8.270 nan 0.000 0.395 163 A N -0.675 122.177 122.820 0.053 0.000 1.472 163 A HA 0.604 4.925 4.320 0.001 0.000 0.214 163 A C 1.001 178.769 177.584 0.305 0.000 1.836 163 A CA 0.409 52.575 52.037 0.215 0.000 1.436 163 A CB -0.525 18.442 19.000 -0.055 0.000 1.362 163 A HN 0.587 nan 8.150 nan 0.000 0.359 164 G N -0.391 108.499 108.800 0.150 0.000 2.586 164 G HA2 0.055 4.016 3.960 0.001 0.000 0.308 164 G HA3 0.055 4.016 3.960 0.001 0.000 0.308 164 G C 1.390 176.336 174.900 0.077 0.000 1.317 164 G CA 1.718 46.875 45.100 0.094 0.000 0.922 164 G HN 1.948 nan 8.290 nan 0.000 0.551 165 A N -0.895 121.878 122.820 -0.079 0.000 2.016 165 A HA -0.313 4.007 4.320 0.001 0.000 0.225 165 A C 2.528 179.884 177.584 -0.380 0.000 1.230 165 A CA 2.885 54.639 52.037 -0.471 0.000 0.678 165 A CB -0.591 17.874 19.000 -0.891 0.000 0.826 165 A HN 0.828 nan 8.150 nan 0.000 0.484 166 R N -1.713 118.615 120.500 -0.287 0.000 2.133 166 R HA -0.218 4.123 4.340 0.001 0.000 0.245 166 R C 0.751 176.842 176.300 -0.348 0.000 1.137 166 R CA 2.044 57.894 56.100 -0.417 0.000 0.947 166 R CB -0.603 29.262 30.300 -0.725 0.000 0.865 166 R HN 0.778 nan 8.270 nan 0.000 0.437 167 Y N -0.267 120.076 120.300 0.071 0.000 2.801 167 Y HA 0.351 4.902 4.550 0.001 0.000 0.318 167 Y C 0.932 176.916 175.900 0.141 0.000 1.073 167 Y CA -0.161 57.996 58.100 0.096 0.000 1.360 167 Y CB 0.363 38.859 38.460 0.060 0.000 1.220 167 Y HN 0.218 nan 8.280 nan 0.000 0.536 168 G N 1.899 110.877 108.800 0.296 0.000 2.372 168 G HA2 -0.289 3.671 3.960 0.001 0.000 0.297 168 G HA3 -0.289 3.671 3.960 0.001 0.000 0.297 168 G C 0.151 175.341 174.900 0.483 0.000 1.005 168 G CA 0.581 46.003 45.100 0.535 0.000 1.173 168 G HN 0.488 nan 8.290 nan 0.000 0.511 169 T N -2.501 112.259 114.554 0.342 0.000 2.902 169 T HA 0.713 5.063 4.350 0.001 0.000 0.280 169 T C 1.533 176.337 174.700 0.173 0.000 0.992 169 T CA 0.285 62.531 62.100 0.244 0.000 1.015 169 T CB 2.082 71.046 68.868 0.160 0.000 1.044 169 T HN 2.052 nan 8.240 nan 0.000 0.520 170 G N -0.143 108.725 108.800 0.113 0.000 2.136 170 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 170 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 170 G C -0.138 174.774 174.900 0.020 0.000 0.989 170 G CA 0.147 45.248 45.100 0.000 0.000 0.682 170 G HN 1.130 nan 8.290 nan 0.000 0.522 171 Y N 1.045 121.311 120.300 -0.057 0.000 2.683 171 Y HA 0.301 4.851 4.550 0.001 0.000 0.340 171 Y C 1.170 177.134 175.900 0.106 0.000 1.245 171 Y CA 0.644 58.709 58.100 -0.059 0.000 1.485 171 Y CB 0.323 38.850 38.460 0.112 0.000 1.328 171 Y HN 0.945 nan 8.280 nan 0.000 0.603 172 c N 3.563 121.887 118.600 -0.460 0.000 3.336 172 c HA 0.886 5.457 4.570 0.001 0.000 0.339 172 c C -1.089 172.623 174.090 -0.630 0.000 1.468 172 c CA -0.048 56.086 56.329 -0.325 0.000 1.287 172 c CB 1.405 43.850 42.510 -0.109 0.000 1.682 172 c HN 0.962 nan 8.230 nan 0.000 0.451 173 D N -0.090 120.097 120.400 -0.356 0.000 4.630 173 D HA 0.525 5.166 4.640 0.001 0.000 0.339 173 D C -0.128 176.009 176.300 -0.271 0.000 1.710 173 D CA 0.252 54.057 54.000 -0.325 0.000 0.986 173 D CB 0.201 40.843 40.800 -0.263 0.000 1.495 173 D HN 1.244 nan 8.370 nan 0.000 0.670 174 A N -0.913 121.720 122.820 -0.312 0.000 2.701 174 A HA 0.373 4.694 4.320 0.001 0.000 0.297 174 A C 0.489 177.947 177.584 -0.210 0.000 1.197 174 A CA -0.154 51.682 52.037 -0.335 0.000 0.963 174 A CB -0.224 18.348 19.000 -0.713 0.000 1.175 174 A HN 0.327 nan 8.150 nan 0.000 0.531 175 Q N -1.786 117.931 119.800 -0.138 0.000 2.043 175 Q HA 0.175 4.516 4.340 0.001 0.000 0.219 175 Q C -0.844 175.133 176.000 -0.039 0.000 0.762 175 Q CA 0.286 56.036 55.803 -0.088 0.000 0.943 175 Q CB 1.168 29.845 28.738 -0.103 0.000 1.194 175 Q HN 0.717 nan 8.270 nan 0.000 0.447 176 c N 1.490 120.063 118.600 -0.045 0.000 2.969 176 c HA -0.142 4.428 4.570 0.001 0.000 0.293 176 c C 0.871 175.025 174.090 0.107 0.000 0.931 176 c CA -0.174 56.139 56.329 -0.026 0.000 2.660 176 c CB -2.086 40.403 42.510 -0.035 0.000 1.554 176 c HN 0.585 nan 8.230 nan 0.000 0.446 177 A N 3.020 125.941 122.820 0.169 0.000 3.092 177 A HA 0.231 4.552 4.320 0.001 0.000 0.278 177 A C 1.462 179.135 177.584 0.149 0.000 1.956 177 A CA 0.539 52.758 52.037 0.303 0.000 1.501 177 A CB -0.143 19.121 19.000 0.440 0.000 0.977 177 A HN 0.932 nan 8.150 nan 0.000 0.607 178 R N 0.339 120.875 120.500 0.060 0.000 2.328 178 R HA -0.024 4.317 4.340 0.001 0.000 0.200 178 R C 0.555 176.677 176.300 -0.296 0.000 0.983 178 R CA 0.966 57.025 56.100 -0.069 0.000 1.062 178 R CB -0.391 29.868 30.300 -0.068 0.000 0.956 178 R HN 0.699 nan 8.270 nan 0.000 0.479 179 D N 0.734 120.870 120.400 -0.441 0.000 2.194 179 D HA -0.097 4.544 4.640 0.001 0.000 0.204 179 D C 0.729 176.977 176.300 -0.087 0.000 0.964 179 D CA 0.034 53.694 54.000 -0.567 0.000 0.846 179 D CB 0.047 40.355 40.800 -0.820 0.000 0.962 179 D HN 0.064 nan 8.370 nan 0.000 0.490 180 L N 0.155 121.420 121.223 0.071 0.000 2.484 180 L HA -0.054 4.287 4.340 0.001 0.000 0.297 180 L C 1.542 178.684 176.870 0.453 0.000 1.292 180 L CA 0.855 55.832 54.840 0.228 0.000 0.827 180 L CB 0.431 42.633 42.059 0.238 0.000 1.077 180 L HN -0.068 nan 8.230 nan 0.000 0.560 181 K N 0.023 120.633 120.400 0.350 0.000 2.354 181 K HA 0.246 4.567 4.320 0.001 0.000 0.194 181 K C -0.892 175.852 176.600 0.240 0.000 1.045 181 K CA 0.232 56.756 56.287 0.395 0.000 1.026 181 K CB 0.403 32.785 32.500 -0.196 0.000 0.866 181 K HN 0.177 nan 8.250 nan 0.000 0.530 182 F N -0.039 120.115 119.950 0.339 0.000 2.574 182 F HA 0.351 4.879 4.527 0.001 0.000 0.313 182 F C -0.868 175.020 175.800 0.147 0.000 1.130 182 F CA -1.072 57.059 58.000 0.219 0.000 0.936 182 F CB 1.899 40.991 39.000 0.154 0.000 1.219 182 F HN -0.458 nan 8.300 nan 0.000 0.445 183 V N 1.950 122.019 119.914 0.259 0.000 2.577 183 V HA 0.606 4.727 4.120 0.001 0.000 0.303 183 V C 0.333 176.365 176.094 -0.103 0.000 1.042 183 V CA -0.564 61.813 62.300 0.129 0.000 0.872 183 V CB 1.571 33.477 31.823 0.140 0.000 0.998 183 V HN 0.977 nan 8.190 nan 0.000 0.423 184 G N 3.676 112.302 108.800 -0.291 0.000 2.283 184 G HA2 -0.009 3.951 3.960 0.001 0.000 0.280 184 G HA3 -0.009 3.951 3.960 0.001 0.000 0.280 184 G C 1.273 175.869 174.900 -0.506 0.000 1.029 184 G CA 1.026 45.459 45.100 -1.111 0.000 0.840 184 G HN 2.385 nan 8.290 nan 0.000 0.505 185 G N -1.595 107.108 108.800 -0.161 0.000 2.220 185 G HA2 -0.288 3.673 3.960 0.001 0.000 0.269 185 G HA3 -0.288 3.673 3.960 0.001 0.000 0.269 185 G C 0.543 175.494 174.900 0.086 0.000 0.977 185 G CA 1.206 46.264 45.100 -0.071 0.000 0.634 185 G HN 1.144 nan 8.290 nan 0.000 0.539 186 K N 0.864 121.327 120.400 0.104 0.000 2.172 186 K HA 0.756 5.076 4.320 0.001 0.000 0.276 186 K C 0.542 177.330 176.600 0.313 0.000 1.013 186 K CA 0.103 56.474 56.287 0.140 0.000 0.913 186 K CB 1.470 33.833 32.500 -0.228 0.000 1.055 186 K HN 0.675 nan 8.250 nan 0.000 0.461 187 A N 2.403 125.352 122.820 0.215 0.000 2.351 187 A HA 0.194 4.515 4.320 0.001 0.000 0.257 187 A C 0.272 177.837 177.584 -0.033 0.000 1.087 187 A CA -0.441 51.429 52.037 -0.278 0.000 0.798 187 A CB 0.063 18.671 19.000 -0.653 0.000 1.033 187 A HN 0.662 nan 8.150 nan 0.000 0.488 188 N N 1.185 119.937 118.700 0.087 0.000 2.279 188 N HA 0.084 4.825 4.740 0.001 0.000 0.226 188 N C 1.037 176.692 175.510 0.241 0.000 1.126 188 N CA -0.026 53.223 53.050 0.331 0.000 0.846 188 N CB 0.144 38.941 38.487 0.516 0.000 1.050 188 N HN 0.722 nan 8.380 nan 0.000 0.502 189 I N 0.329 120.554 120.570 -0.575 0.000 2.226 189 I HA -0.137 4.033 4.170 0.001 0.000 0.245 189 I C 0.451 176.333 176.117 -0.392 0.000 1.100 189 I CA 0.986 61.544 61.300 -1.236 0.000 1.374 189 I CB 0.250 37.239 38.000 -1.687 0.000 1.057 189 I HN 0.048 nan 8.210 nan 0.000 0.413 190 E N 1.652 121.729 120.200 -0.205 0.000 2.606 190 E HA -0.055 4.295 4.350 0.001 0.000 0.248 190 E C 0.863 177.449 176.600 -0.024 0.000 1.005 190 E CA 0.884 57.227 56.400 -0.096 0.000 0.946 190 E CB -0.010 29.651 29.700 -0.064 0.000 0.928 190 E HN 0.594 nan 8.360 nan 0.000 0.494 191 G N 4.942 113.744 108.800 0.003 0.000 2.402 191 G HA2 -0.275 3.686 3.960 0.001 0.000 0.300 191 G HA3 -0.275 3.686 3.960 0.001 0.000 0.300 191 G C 0.310 175.279 174.900 0.114 0.000 0.987 191 G CA 0.380 45.506 45.100 0.043 0.000 0.881 191 G HN 0.713 nan 8.290 nan 0.000 0.512 192 W N 0.139 121.424 121.300 -0.025 0.000 2.579 192 W HA 0.096 4.757 4.660 0.001 0.000 0.335 192 W C 0.351 176.907 176.519 0.063 0.000 1.143 192 W CA 0.602 57.982 57.345 0.059 0.000 1.323 192 W CB 0.427 30.015 29.460 0.214 0.000 1.161 192 W HN 0.176 nan 8.180 nan 0.000 0.567 193 K N 4.445 124.697 120.400 -0.247 0.000 2.294 193 K HA 0.004 4.325 4.320 0.001 0.000 0.288 193 K C 0.462 177.124 176.600 0.102 0.000 1.072 193 K CA 0.163 56.367 56.287 -0.138 0.000 0.960 193 K CB 0.330 32.672 32.500 -0.265 0.000 1.043 193 K HN 0.344 nan 8.250 nan 0.000 0.455 194 S N 2.517 118.362 115.700 0.242 0.000 2.563 194 S HA -0.074 4.397 4.470 0.001 0.000 0.294 194 S C 0.070 174.770 174.600 0.166 0.000 1.279 194 S CA -0.284 58.068 58.200 0.253 0.000 1.069 194 S CB 0.247 63.532 63.200 0.143 0.000 0.828 194 S HN 0.531 nan 8.310 nan 0.000 0.497 195 S N 4.019 119.833 115.700 0.190 0.000 2.404 195 S HA 0.272 4.743 4.470 0.001 0.000 0.309 195 S C 1.615 176.228 174.600 0.020 0.000 1.076 195 S CA -0.140 58.119 58.200 0.099 0.000 1.095 195 S CB 0.362 63.644 63.200 0.137 0.000 0.972 195 S HN 0.952 nan 8.310 nan 0.000 0.484 196 T N 2.873 117.414 114.554 -0.021 0.000 2.665 196 T HA -0.174 4.177 4.350 0.001 0.000 0.268 196 T C 1.856 176.499 174.700 -0.095 0.000 1.035 196 T CA 1.937 64.007 62.100 -0.049 0.000 1.151 196 T CB -0.827 68.004 68.868 -0.061 0.000 0.862 196 T HN 0.613 nan 8.240 nan 0.000 0.438 197 S N 1.321 116.907 115.700 -0.189 0.000 2.288 197 S HA 0.022 4.493 4.470 0.001 0.000 0.191 197 S C 0.814 175.247 174.600 -0.277 0.000 1.028 197 S CA 0.178 58.182 58.200 -0.326 0.000 1.030 197 S CB -0.964 61.833 63.200 -0.673 0.000 0.932 197 S HN 0.600 nan 8.310 nan 0.000 0.463 198 D N 2.903 123.072 120.400 -0.385 0.000 2.583 198 D HA 0.010 4.650 4.640 0.001 0.000 0.232 198 D C -2.083 174.256 176.300 0.065 0.000 1.128 198 D CA -0.683 53.343 54.000 0.043 0.000 0.859 198 D CB 1.053 42.040 40.800 0.312 0.000 1.169 198 D HN 0.267 nan 8.370 nan 0.000 0.481 199 P HA 0.178 nan 4.420 nan 0.000 0.236 199 P C -0.129 177.219 177.300 0.079 0.000 1.749 199 P CA 0.015 63.148 63.100 0.056 0.000 0.994 199 P CB 0.302 32.027 31.700 0.042 0.000 1.599 200 N N -1.632 117.146 118.700 0.129 0.000 1.850 200 N HA 0.083 4.823 4.740 0.001 0.000 0.225 200 N C -0.135 175.506 175.510 0.218 0.000 1.455 200 N CA 0.098 53.268 53.050 0.200 0.000 0.689 200 N CB 0.779 39.316 38.487 0.084 0.000 1.034 200 N HN 0.088 nan 8.380 nan 0.000 0.581 201 A N 0.056 123.004 122.820 0.213 0.000 2.263 201 A HA 0.967 5.287 4.320 0.001 0.000 0.318 201 A C 0.523 178.344 177.584 0.395 0.000 1.111 201 A CA 0.194 52.381 52.037 0.251 0.000 0.901 201 A CB 1.170 20.306 19.000 0.226 0.000 1.280 201 A HN 0.197 nan 8.150 nan 0.000 0.503 202 G N -2.506 106.524 108.800 0.383 0.000 2.315 202 G HA2 0.530 4.491 3.960 0.001 0.000 0.294 202 G HA3 0.530 4.491 3.960 0.001 0.000 0.294 202 G C -1.898 172.820 174.900 -0.303 0.000 1.300 202 G CA 0.077 45.373 45.100 0.327 0.000 0.843 202 G HN 1.309 nan 8.290 nan 0.000 0.527 203 V N -0.259 119.114 119.914 -0.902 0.000 2.876 203 V HA 0.915 5.036 4.120 0.001 0.000 0.312 203 V C 0.825 176.081 176.094 -1.397 0.000 1.085 203 V CA 0.356 62.064 62.300 -0.988 0.000 0.945 203 V CB 1.755 33.308 31.823 -0.451 0.000 1.017 203 V HN 1.588 nan 8.190 nan 0.000 0.428 204 G N 2.796 111.036 108.800 -0.934 0.000 3.175 204 G HA2 0.703 4.663 3.960 0.001 0.000 0.255 204 G HA3 0.703 4.663 3.960 0.001 0.000 0.255 204 G C -2.508 172.218 174.900 -0.289 0.000 1.352 204 G CA -1.139 43.649 45.100 -0.521 0.000 1.037 204 G HN 0.500 nan 8.290 nan 0.000 0.556 205 P HA -0.062 nan 4.420 nan 0.000 0.207 205 P C 0.009 177.132 177.300 -0.295 0.000 1.072 205 P CA 0.374 63.232 63.100 -0.402 0.000 0.798 205 P CB -0.504 30.705 31.700 -0.818 0.000 0.570 206 Y N -0.372 119.907 120.300 -0.035 0.000 3.167 206 Y HA 0.119 4.670 4.550 0.001 0.000 0.354 206 Y C 1.686 177.562 175.900 -0.040 0.000 1.253 206 Y CA 0.306 58.390 58.100 -0.026 0.000 1.580 206 Y CB -1.178 37.281 38.460 -0.001 0.000 1.164 206 Y HN 0.169 nan 8.280 nan 0.000 0.617 207 G N 0.725 109.577 108.800 0.087 0.000 2.489 207 G HA2 0.545 4.505 3.960 0.001 0.000 0.327 207 G HA3 0.545 4.505 3.960 0.001 0.000 0.327 207 G C -1.164 173.703 174.900 -0.054 0.000 1.189 207 G CA -1.010 44.103 45.100 0.022 0.000 0.962 207 G HN 0.479 nan 8.290 nan 0.000 0.486 208 S N -0.400 115.246 115.700 -0.091 0.000 2.667 208 S HA 0.440 4.911 4.470 0.001 0.000 0.304 208 S C -0.207 174.156 174.600 -0.395 0.000 1.135 208 S CA -0.604 57.413 58.200 -0.304 0.000 1.125 208 S CB -0.115 63.087 63.200 0.005 0.000 0.996 208 S HN 0.780 nan 8.310 nan 0.000 0.474 209 c N 2.302 120.503 118.600 -0.665 0.000 2.470 209 c HA 0.994 5.564 4.570 0.001 0.000 0.341 209 c C 0.608 174.230 174.090 -0.781 0.000 1.190 209 c CA -1.079 54.883 56.329 -0.612 0.000 1.904 209 c CB -0.391 41.837 42.510 -0.470 0.000 2.354 209 c HN 0.995 nan 8.230 nan 0.000 0.509 210 c N -0.342 118.012 118.600 -0.411 0.000 3.254 210 c HA 0.955 5.525 4.570 0.001 0.000 0.374 210 c C -0.008 174.014 174.090 -0.113 0.000 1.710 210 c CA -0.283 55.931 56.329 -0.193 0.000 1.149 210 c CB 0.723 43.159 42.510 -0.123 0.000 2.019 210 c HN 1.406 nan 8.230 nan 0.000 0.427 211 A N 0.434 123.214 122.820 -0.065 0.000 2.247 211 A HA 0.955 5.275 4.320 0.001 0.000 0.313 211 A C -0.446 177.087 177.584 -0.085 0.000 1.109 211 A CA 0.086 52.083 52.037 -0.068 0.000 0.890 211 A CB 0.623 19.613 19.000 -0.017 0.000 1.239 211 A HN 1.422 nan 8.150 nan 0.000 0.506 212 E N -0.930 119.239 120.200 -0.052 0.000 2.451 212 E HA 0.458 4.808 4.350 0.001 0.000 0.295 212 E C -2.063 174.680 176.600 0.239 0.000 0.966 212 E CA -0.637 55.784 56.400 0.034 0.000 0.808 212 E CB 0.576 30.218 29.700 -0.096 0.000 1.242 212 E HN 0.238 nan 8.360 nan 0.000 0.412 213 I N 2.570 123.336 120.570 0.327 0.000 2.337 213 I HA 0.153 4.323 4.170 0.001 0.000 0.285 213 I C -0.150 176.272 176.117 0.508 0.000 1.041 213 I CA -0.380 61.201 61.300 0.467 0.000 1.199 213 I CB 1.159 39.470 38.000 0.518 0.000 1.370 213 I HN 0.549 nan 8.210 nan 0.000 0.470 214 D N 6.511 127.192 120.400 0.468 0.000 2.745 214 D HA 0.008 4.649 4.640 0.001 0.000 0.229 214 D C 1.666 178.247 176.300 0.468 0.000 1.088 214 D CA 0.200 54.456 54.000 0.428 0.000 1.054 214 D CB 0.610 41.602 40.800 0.320 0.000 1.132 214 D HN 0.329 nan 8.370 nan 0.000 0.464 215 V N 0.135 120.316 119.914 0.444 0.000 2.363 215 V HA -0.206 3.914 4.120 0.001 0.000 0.254 215 V C 1.123 177.457 176.094 0.401 0.000 1.074 215 V CA 1.247 63.706 62.300 0.265 0.000 1.069 215 V CB -0.231 31.751 31.823 0.266 0.000 0.659 215 V HN 0.603 nan 8.190 nan 0.000 0.455 216 W N 0.874 122.330 121.300 0.259 0.000 2.183 216 W HA 0.449 5.109 4.660 0.001 0.000 0.289 216 W C -0.813 175.968 176.519 0.435 0.000 1.029 216 W CA -0.786 56.802 57.345 0.405 0.000 1.264 216 W CB 0.804 30.583 29.460 0.531 0.000 1.232 216 W HN 0.147 nan 8.180 nan 0.000 0.311 217 E N 2.772 122.993 120.200 0.034 0.000 2.259 217 E HA 0.439 4.790 4.350 0.001 0.000 0.281 217 E C 0.249 176.650 176.600 -0.332 0.000 1.027 217 E CA 0.551 56.966 56.400 0.025 0.000 0.838 217 E CB 1.723 31.534 29.700 0.186 0.000 1.066 217 E HN 0.421 nan 8.360 nan 0.000 0.401 218 S N 2.894 118.503 115.700 -0.152 0.000 2.806 218 S HA 0.529 4.999 4.470 0.001 0.000 0.294 218 S C -1.342 173.311 174.600 0.088 0.000 1.239 218 S CA -0.606 57.488 58.200 -0.176 0.000 1.052 218 S CB 1.054 63.955 63.200 -0.499 0.000 1.332 218 S HN 0.657 nan 8.310 nan 0.000 0.516 219 N N -1.057 117.767 118.700 0.206 0.000 3.644 219 N HA 0.385 5.126 4.740 0.001 0.000 0.259 219 N C 0.277 175.980 175.510 0.321 0.000 1.323 219 N CA -0.160 53.031 53.050 0.235 0.000 0.772 219 N CB 0.228 38.797 38.487 0.135 0.000 1.574 219 N HN 1.416 nan 8.380 nan 0.000 0.387 220 A N -1.397 121.523 122.820 0.166 0.000 2.225 220 A HA 0.069 4.390 4.320 0.001 0.000 0.215 220 A C 0.413 177.892 177.584 -0.174 0.000 1.164 220 A CA 1.179 53.182 52.037 -0.057 0.000 0.710 220 A CB -0.990 17.854 19.000 -0.261 0.000 0.780 220 A HN 0.556 nan 8.150 nan 0.000 0.473 221 Y N -2.150 118.239 120.300 0.149 0.000 2.453 221 Y HA 0.565 5.116 4.550 0.001 0.000 0.247 221 Y C 0.786 176.832 175.900 0.245 0.000 1.124 221 Y CA 0.339 58.509 58.100 0.116 0.000 1.243 221 Y CB 0.528 38.968 38.460 -0.033 0.000 1.213 221 Y HN 0.375 nan 8.280 nan 0.000 0.523 222 A N 0.036 123.123 122.820 0.444 0.000 2.490 222 A HA 0.630 4.951 4.320 0.001 0.000 0.292 222 A C -1.586 175.886 177.584 -0.187 0.000 1.047 222 A CA -0.597 51.485 52.037 0.076 0.000 0.632 222 A CB 0.457 19.449 19.000 -0.012 0.000 1.323 222 A HN 0.247 nan 8.150 nan 0.000 0.448 223 F N -2.887 116.703 119.950 -0.600 0.000 3.090 223 F HA 0.926 5.454 4.527 0.001 0.000 0.324 223 F C -0.441 175.198 175.800 -0.268 0.000 1.189 223 F CA -0.775 56.864 58.000 -0.602 0.000 0.907 223 F CB 1.309 39.672 39.000 -1.062 0.000 1.445 223 F HN 1.831 nan 8.300 nan 0.000 0.500 224 A N 1.325 123.889 122.820 -0.427 0.000 2.495 224 A HA 0.366 4.686 4.320 0.001 0.000 0.297 224 A C -1.707 175.919 177.584 0.070 0.000 1.036 224 A CA -0.347 51.507 52.037 -0.305 0.000 0.982 224 A CB -0.170 18.754 19.000 -0.126 0.000 1.476 224 A HN 0.972 nan 8.150 nan 0.000 0.393 225 F N 2.984 122.934 119.950 0.001 0.000 2.538 225 F HA 0.288 4.815 4.527 0.001 0.000 0.382 225 F C 0.210 176.074 175.800 0.107 0.000 1.069 225 F CA 0.896 59.002 58.000 0.176 0.000 1.138 225 F CB 0.560 39.697 39.000 0.228 0.000 1.068 225 F HN 0.475 nan 8.300 nan 0.000 0.556 226 T N 7.106 121.915 114.554 0.426 0.000 3.583 226 T HA 0.184 4.534 4.350 0.001 0.000 0.266 226 T C -2.574 172.128 174.700 0.002 0.000 1.296 226 T CA -0.926 61.217 62.100 0.070 0.000 1.668 226 T CB 0.481 69.315 68.868 -0.055 0.000 0.832 226 T HN 0.346 nan 8.240 nan 0.000 0.649 227 P HA 0.185 nan 4.420 nan 0.000 0.271 227 P C -0.691 176.758 177.300 0.250 0.000 1.233 227 P CA 0.055 63.307 63.100 0.254 0.000 0.789 227 P CB 0.407 32.219 31.700 0.187 0.000 0.951 228 H N -2.065 117.121 119.070 0.193 0.000 3.139 228 H HA 0.683 5.240 4.556 0.001 0.000 0.325 228 H C -1.496 173.958 175.328 0.210 0.000 1.146 228 H CA -1.308 54.929 56.048 0.315 0.000 1.351 228 H CB 0.361 30.225 29.762 0.169 0.000 2.005 228 H HN 0.581 nan 8.280 nan 0.000 0.517 229 A N 1.458 124.447 122.820 0.282 0.000 2.468 229 A HA 0.926 5.247 4.320 0.001 0.000 0.270 229 A C -0.412 177.194 177.584 0.036 0.000 1.217 229 A CA -0.151 51.921 52.037 0.058 0.000 0.908 229 A CB 1.030 19.999 19.000 -0.051 0.000 1.423 229 A HN 0.957 nan 8.150 nan 0.000 0.459 230 c N -3.242 115.359 118.600 0.002 0.000 3.311 230 c HA 0.661 5.232 4.570 0.001 0.000 0.366 230 c C 1.886 175.958 174.090 -0.030 0.000 1.694 230 c CA 0.322 56.654 56.329 0.005 0.000 1.244 230 c CB 0.789 43.327 42.510 0.047 0.000 2.038 230 c HN 1.075 nan 8.230 nan 0.000 0.436 231 T N -1.170 113.357 114.554 -0.045 0.000 2.867 231 T HA 0.032 4.382 4.350 0.001 0.000 0.268 231 T C 0.523 175.173 174.700 -0.083 0.000 1.057 231 T CA 1.597 63.656 62.100 -0.068 0.000 1.136 231 T CB -0.689 68.131 68.868 -0.080 0.000 0.874 231 T HN 0.812 nan 8.240 nan 0.000 0.466 232 T N 2.457 116.947 114.554 -0.107 0.000 2.815 232 T HA 0.410 4.760 4.350 0.001 0.000 0.289 232 T C 0.077 174.814 174.700 0.062 0.000 1.000 232 T CA -0.856 61.199 62.100 -0.075 0.000 0.958 232 T CB 1.441 70.175 68.868 -0.224 0.000 0.944 232 T HN 0.089 nan 8.240 nan 0.000 0.442 233 N N 2.364 121.093 118.700 0.048 0.000 2.314 233 N HA 0.034 4.775 4.740 0.001 0.000 0.200 233 N C 0.154 175.702 175.510 0.064 0.000 1.135 233 N CA 0.134 53.213 53.050 0.048 0.000 0.835 233 N CB 0.734 39.225 38.487 0.006 0.000 0.989 233 N HN 0.710 nan 8.380 nan 0.000 0.478 234 E N -0.124 120.153 120.200 0.127 0.000 2.249 234 E HA 0.094 4.445 4.350 0.001 0.000 0.263 234 E C -0.448 176.268 176.600 0.195 0.000 0.950 234 E CA -0.903 55.580 56.400 0.140 0.000 0.827 234 E CB 1.239 31.018 29.700 0.131 0.000 1.220 234 E HN 0.048 nan 8.360 nan 0.000 0.411 235 Y N 2.433 122.737 120.300 0.006 0.000 2.890 235 Y HA -0.115 4.435 4.550 0.001 0.000 0.341 235 Y C 0.307 176.250 175.900 0.072 0.000 1.269 235 Y CA 1.208 59.272 58.100 -0.059 0.000 1.517 235 Y CB 0.323 38.783 38.460 -0.001 0.000 1.314 235 Y HN 0.529 nan 8.280 nan 0.000 0.622 236 H N 2.115 120.988 119.070 -0.327 0.000 3.020 236 H HA 0.512 5.068 4.556 0.001 0.000 0.303 236 H C -2.105 173.031 175.328 -0.320 0.000 1.332 236 H CA -1.075 54.892 56.048 -0.135 0.000 1.282 236 H CB -0.145 29.587 29.762 -0.050 0.000 1.928 236 H HN 0.530 nan 8.280 nan 0.000 0.519 237 V N 0.662 120.593 119.914 0.028 0.000 2.994 237 V HA 0.650 4.770 4.120 0.001 0.000 0.318 237 V C 0.554 176.713 176.094 0.108 0.000 1.085 237 V CA -0.422 61.865 62.300 -0.022 0.000 0.998 237 V CB 1.654 33.502 31.823 0.042 0.000 1.063 237 V HN 1.150 nan 8.190 nan 0.000 0.447 238 c N 0.388 119.047 118.600 0.099 0.000 3.173 238 c HA 0.785 5.356 4.570 0.001 0.000 0.310 238 c C -0.841 173.293 174.090 0.074 0.000 1.306 238 c CA -0.950 55.437 56.329 0.096 0.000 1.426 238 c CB 1.261 43.811 42.510 0.067 0.000 1.800 238 c HN 0.902 nan 8.230 nan 0.000 0.470 239 E N 0.846 121.055 120.200 0.014 0.000 2.212 239 E HA 0.564 4.915 4.350 0.001 0.000 0.268 239 E C 0.464 177.010 176.600 -0.089 0.000 0.902 239 E CA 0.082 56.418 56.400 -0.107 0.000 0.779 239 E CB 2.260 31.863 29.700 -0.162 0.000 1.172 239 E HN 0.991 nan 8.360 nan 0.000 0.409 240 T N -0.193 114.289 114.554 -0.120 0.000 12.994 240 T HA -0.420 3.931 4.350 0.001 0.000 0.416 240 T C 1.684 176.349 174.700 -0.057 0.000 1.444 240 T CA 2.571 64.617 62.100 -0.090 0.000 2.350 240 T CB -2.113 66.704 68.868 -0.085 0.000 2.798 240 T HN 0.707 nan 8.240 nan 0.000 0.661 241 T N 2.547 117.075 114.554 -0.043 0.000 2.732 241 T HA -0.082 4.269 4.350 0.001 0.000 0.261 241 T C 1.745 176.436 174.700 -0.015 0.000 1.040 241 T CA 1.552 63.636 62.100 -0.026 0.000 1.145 241 T CB -0.705 68.152 68.868 -0.017 0.000 0.866 241 T HN 0.723 nan 8.240 nan 0.000 0.427 242 N N 0.819 119.513 118.700 -0.010 0.000 2.364 242 N HA -0.006 4.735 4.740 0.001 0.000 0.183 242 N C 0.676 176.190 175.510 0.007 0.000 1.022 242 N CA 0.219 53.271 53.050 0.004 0.000 0.883 242 N CB -1.131 37.364 38.487 0.013 0.000 0.965 242 N HN 0.383 nan 8.380 nan 0.000 0.438 243 c N -0.017 118.579 118.600 -0.006 0.000 2.370 243 c HA 0.792 5.362 4.570 0.001 0.000 0.354 243 c C 1.198 175.267 174.090 -0.034 0.000 1.218 243 c CA -0.389 55.934 56.329 -0.010 0.000 2.154 243 c CB 0.716 43.218 42.510 -0.015 0.000 2.391 243 c HN 0.536 nan 8.230 nan 0.000 0.540 244 G N 0.748 109.521 108.800 -0.045 0.000 3.252 244 G HA2 0.796 4.756 3.960 0.001 0.000 0.181 244 G HA3 0.796 4.756 3.960 0.001 0.000 0.181 244 G C -0.174 174.658 174.900 -0.114 0.000 1.187 244 G CA 0.185 45.227 45.100 -0.097 0.000 0.886 244 G HN 1.771 nan 8.290 nan 0.000 0.615 245 G N -2.415 106.275 108.800 -0.183 0.000 2.707 245 G HA2 0.115 4.076 3.960 0.001 0.000 0.686 245 G HA3 0.115 4.076 3.960 0.001 0.000 0.686 245 G C 0.790 175.517 174.900 -0.288 0.000 1.315 245 G CA 0.513 45.488 45.100 -0.208 0.000 0.832 245 G HN 1.198 nan 8.290 nan 0.000 0.573 246 T N -0.142 114.160 114.554 -0.420 0.000 2.653 246 T HA -0.259 4.092 4.350 0.001 0.000 0.267 246 T C 2.043 176.327 174.700 -0.693 0.000 1.037 246 T CA 3.191 64.888 62.100 -0.670 0.000 1.159 246 T CB -0.343 67.972 68.868 -0.922 0.000 0.859 246 T HN 0.489 nan 8.240 nan 0.000 0.449 247 Y N 1.300 121.384 120.300 -0.361 0.000 2.509 247 Y HA 0.193 4.744 4.550 0.001 0.000 0.293 247 Y C 1.704 177.535 175.900 -0.116 0.000 1.133 247 Y CA -0.191 57.804 58.100 -0.175 0.000 1.283 247 Y CB -0.167 38.246 38.460 -0.079 0.000 1.001 247 Y HN 0.091 nan 8.280 nan 0.000 0.555 248 S N -0.154 115.531 115.700 -0.025 0.000 2.690 248 S HA 0.147 4.618 4.470 0.001 0.000 0.291 248 S C 0.883 175.433 174.600 -0.083 0.000 1.138 248 S CA -0.742 57.430 58.200 -0.047 0.000 1.013 248 S CB 1.453 64.611 63.200 -0.069 0.000 1.053 248 S HN 0.054 nan 8.310 nan 0.000 0.539 249 E N 1.071 121.232 120.200 -0.065 0.000 2.150 249 E HA -0.015 4.336 4.350 0.001 0.000 0.193 249 E C -0.016 176.508 176.600 -0.126 0.000 0.985 249 E CA 1.004 57.365 56.400 -0.064 0.000 0.814 249 E CB -0.043 29.636 29.700 -0.035 0.000 0.752 249 E HN 0.440 nan 8.360 nan 0.000 0.466 250 D N -0.309 119.991 120.400 -0.167 0.000 2.414 250 D HA 0.141 4.781 4.640 0.001 0.000 0.232 250 D C 0.718 176.725 176.300 -0.488 0.000 1.070 250 D CA -0.265 53.558 54.000 -0.295 0.000 0.839 250 D CB 0.828 41.548 40.800 -0.134 0.000 1.079 250 D HN -0.140 nan 8.370 nan 0.000 0.521 251 R N 2.649 122.608 120.500 -0.902 0.000 2.189 251 R HA -0.073 4.268 4.340 0.001 0.000 0.223 251 R C 0.498 176.404 176.300 -0.658 0.000 1.092 251 R CA 1.075 56.700 56.100 -0.791 0.000 0.989 251 R CB 0.045 29.892 30.300 -0.755 0.000 0.876 251 R HN 0.356 nan 8.270 nan 0.000 0.457 252 F N -1.678 118.264 119.950 -0.015 0.000 2.925 252 F HA 0.450 4.978 4.527 0.001 0.000 0.302 252 F C 0.868 176.664 175.800 -0.008 0.000 1.189 252 F CA -0.530 57.466 58.000 -0.007 0.000 1.346 252 F CB 0.436 39.434 39.000 -0.004 0.000 0.954 252 F HN -0.109 nan 8.300 nan 0.000 0.506 253 A N 0.061 122.875 122.820 -0.011 0.000 2.307 253 A HA 0.622 4.942 4.320 0.001 0.000 0.218 253 A C 1.451 179.044 177.584 0.015 0.000 1.228 253 A CA 0.507 52.549 52.037 0.009 0.000 0.857 253 A CB -0.666 18.309 19.000 -0.041 0.000 0.897 253 A HN 0.523 nan 8.150 nan 0.000 0.495 254 G N -0.067 108.749 108.800 0.026 0.000 3.414 254 G HA2 0.413 4.374 3.960 0.001 0.000 0.189 254 G HA3 0.413 4.374 3.960 0.001 0.000 0.189 254 G C 0.656 175.576 174.900 0.033 0.000 1.329 254 G CA 0.310 45.428 45.100 0.030 0.000 0.851 254 G HN 0.215 nan 8.290 nan 0.000 0.671 255 K N -1.509 118.915 120.400 0.042 0.000 2.567 255 K HA 0.267 4.587 4.320 0.001 0.000 0.218 255 K C -0.123 176.500 176.600 0.038 0.000 1.440 255 K CA -0.104 56.192 56.287 0.016 0.000 0.995 255 K CB 0.697 33.166 32.500 -0.052 0.000 1.186 255 K HN 0.260 nan 8.250 nan 0.000 0.593 256 c N 2.639 121.275 118.600 0.059 0.000 2.370 256 c HA 0.337 4.907 4.570 0.001 0.000 0.354 256 c C 0.106 174.243 174.090 0.078 0.000 1.218 256 c CA -0.800 55.560 56.329 0.051 0.000 2.154 256 c CB 1.013 43.525 42.510 0.004 0.000 2.391 256 c HN 0.319 nan 8.230 nan 0.000 0.540 257 D N 1.146 121.630 120.400 0.140 0.000 2.374 257 D HA 0.280 4.921 4.640 0.001 0.000 0.240 257 D C 0.901 177.354 176.300 0.254 0.000 1.229 257 D CA -0.041 54.097 54.000 0.230 0.000 0.895 257 D CB 1.050 42.090 40.800 0.399 0.000 1.046 257 D HN 0.660 nan 8.370 nan 0.000 0.498 258 A N 4.553 127.467 122.820 0.157 0.000 2.076 258 A HA -0.204 4.116 4.320 0.001 0.000 0.220 258 A C 1.678 179.373 177.584 0.185 0.000 1.160 258 A CA 1.164 53.270 52.037 0.115 0.000 0.653 258 A CB -0.033 18.962 19.000 -0.009 0.000 0.801 258 A HN 0.543 nan 8.150 nan 0.000 0.455 259 N N -1.382 117.409 118.700 0.152 0.000 2.545 259 N HA 0.271 5.012 4.740 0.001 0.000 0.190 259 N C 1.070 176.444 175.510 -0.226 0.000 1.043 259 N CA 1.091 54.123 53.050 -0.029 0.000 0.879 259 N CB -0.308 38.198 38.487 0.033 0.000 1.210 259 N HN 0.617 nan 8.380 nan 0.000 0.437 260 G N 0.767 109.463 108.800 -0.174 0.000 2.916 260 G HA2 -0.278 3.683 3.960 0.001 0.000 0.533 260 G HA3 -0.278 3.683 3.960 0.001 0.000 0.533 260 G C -0.132 174.443 174.900 -0.542 0.000 1.516 260 G CA -0.197 44.589 45.100 -0.524 0.000 0.944 260 G HN 0.470 nan 8.290 nan 0.000 0.555 261 c N 2.971 121.099 118.600 -0.787 0.000 2.383 261 c HA 0.533 5.103 4.570 0.001 0.000 0.350 261 c C 0.572 174.540 174.090 -0.204 0.000 1.173 261 c CA -0.217 55.866 56.329 -0.410 0.000 1.645 261 c CB -2.050 40.268 42.510 -0.320 0.000 2.221 261 c HN 0.770 nan 8.230 nan 0.000 0.528 262 D N 4.001 124.312 120.400 -0.148 0.000 2.252 262 D HA 0.203 4.844 4.640 0.001 0.000 0.245 262 D C -1.382 174.924 176.300 0.010 0.000 1.009 262 D CA -0.481 53.486 54.000 -0.055 0.000 0.870 262 D CB 1.339 42.087 40.800 -0.086 0.000 1.251 262 D HN 0.537 nan 8.370 nan 0.000 0.460 263 Y N 1.144 121.415 120.300 -0.048 0.000 2.555 263 Y HA 0.198 4.748 4.550 0.001 0.000 0.326 263 Y C -0.373 175.398 175.900 -0.216 0.000 0.984 263 Y CA -0.858 57.213 58.100 -0.048 0.000 1.298 263 Y CB 1.063 39.544 38.460 0.035 0.000 1.094 263 Y HN 0.370 nan 8.280 nan 0.000 0.500 264 N N 6.885 125.430 118.700 -0.259 0.000 2.621 264 N HA 0.283 5.023 4.740 0.001 0.000 0.237 264 N C -2.254 173.188 175.510 -0.113 0.000 0.997 264 N CA -2.556 50.296 53.050 -0.330 0.000 0.918 264 N CB 1.663 40.016 38.487 -0.224 0.000 1.122 264 N HN 0.250 nan 8.380 nan 0.000 0.510 265 P HA -0.225 nan 4.420 nan 0.000 0.222 265 P C 0.799 178.230 177.300 0.218 0.000 1.155 265 P CA 1.447 64.668 63.100 0.202 0.000 0.890 265 P CB 0.023 32.065 31.700 0.569 0.000 0.790 266 Y N -0.585 119.803 120.300 0.147 0.000 2.286 266 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 266 Y C 2.580 178.527 175.900 0.078 0.000 1.124 266 Y CA 1.257 59.431 58.100 0.124 0.000 1.178 266 Y CB -0.253 38.282 38.460 0.124 0.000 1.010 266 Y HN -0.268 nan 8.280 nan 0.000 0.536 267 R N -0.396 120.213 120.500 0.181 0.000 2.115 267 R HA -0.117 4.224 4.340 0.001 0.000 0.230 267 R C 1.613 178.009 176.300 0.161 0.000 1.111 267 R CA 1.280 57.417 56.100 0.062 0.000 0.976 267 R CB -0.090 30.152 30.300 -0.096 0.000 0.870 267 R HN 0.344 nan 8.270 nan 0.000 0.445 268 M N -1.240 118.438 119.600 0.130 0.000 2.557 268 M HA 0.085 4.566 4.480 0.001 0.000 0.259 268 M C 1.222 177.683 176.300 0.269 0.000 1.086 268 M CA 1.154 56.568 55.300 0.189 0.000 1.096 268 M CB -0.082 32.429 32.600 -0.148 0.000 1.424 268 M HN 0.421 nan 8.290 nan 0.000 0.488 269 G N 0.647 109.501 108.800 0.090 0.000 2.198 269 G HA2 -0.165 3.796 3.960 0.001 0.000 0.156 269 G HA3 -0.165 3.796 3.960 0.001 0.000 0.156 269 G C -0.197 174.572 174.900 -0.219 0.000 1.012 269 G CA -0.525 44.416 45.100 -0.264 0.000 0.692 269 G HN 0.472 nan 8.290 nan 0.000 0.492 270 N N 1.741 120.383 118.700 -0.096 0.000 2.936 270 N HA 0.269 5.009 4.740 0.001 0.000 0.243 270 N C -1.770 173.747 175.510 0.011 0.000 1.149 270 N CA -1.126 51.918 53.050 -0.010 0.000 0.914 270 N CB 2.270 40.809 38.487 0.087 0.000 1.179 270 N HN 0.166 nan 8.380 nan 0.000 0.502 271 P HA -0.130 nan 4.420 nan 0.000 0.216 271 P C -0.494 176.955 177.300 0.248 0.000 1.150 271 P CA 1.505 64.458 63.100 -0.244 0.000 0.837 271 P CB 0.140 31.727 31.700 -0.188 0.000 0.786 272 D N -1.670 118.845 120.400 0.192 0.000 2.502 272 D HA 0.201 4.842 4.640 0.001 0.000 0.301 272 D C 0.239 176.680 176.300 0.235 0.000 1.202 272 D CA -0.708 53.417 54.000 0.209 0.000 0.878 272 D CB -0.344 40.528 40.800 0.119 0.000 1.062 272 D HN 0.003 nan 8.370 nan 0.000 0.499 273 F N 0.738 120.791 119.950 0.171 0.000 2.287 273 F HA 0.320 4.847 4.527 0.001 0.000 0.276 273 F C -0.131 175.738 175.800 0.116 0.000 1.047 273 F CA -0.106 57.990 58.000 0.160 0.000 1.194 273 F CB -0.038 39.111 39.000 0.249 0.000 1.118 273 F HN 0.155 nan 8.300 nan 0.000 0.556 274 Y N 1.443 121.587 120.300 -0.260 0.000 2.320 274 Y HA 0.523 5.073 4.550 0.001 0.000 0.324 274 Y C 0.147 175.921 175.900 -0.210 0.000 1.190 274 Y CA 0.292 58.141 58.100 -0.418 0.000 1.215 274 Y CB 0.782 39.197 38.460 -0.075 0.000 1.221 274 Y HN 0.587 nan 8.280 nan 0.000 0.486 275 G N 3.731 112.097 108.800 -0.722 0.000 2.361 275 G HA2 -0.030 3.930 3.960 0.001 0.000 0.331 275 G HA3 -0.030 3.930 3.960 0.001 0.000 0.331 275 G C -1.751 172.847 174.900 -0.503 0.000 1.324 275 G CA -1.338 43.473 45.100 -0.481 0.000 0.984 275 G HN 0.632 nan 8.290 nan 0.000 0.586 276 K N 0.695 120.836 120.400 -0.431 0.000 2.351 276 K HA 0.414 4.734 4.320 0.001 0.000 0.287 276 K C 1.343 177.793 176.600 -0.250 0.000 1.068 276 K CA 1.351 57.422 56.287 -0.361 0.000 0.998 276 K CB 0.480 32.762 32.500 -0.364 0.000 0.968 276 K HN 2.054 nan 8.250 nan 0.000 0.464 277 G N 2.563 111.212 108.800 -0.252 0.000 2.199 277 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 277 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 277 G C 0.216 175.007 174.900 -0.182 0.000 0.982 277 G CA -0.058 44.929 45.100 -0.187 0.000 0.632 277 G HN 0.505 nan 8.290 nan 0.000 0.529 278 K N -0.048 120.217 120.400 -0.226 0.000 2.332 278 K HA 0.387 4.708 4.320 0.001 0.000 0.246 278 K C 1.759 178.204 176.600 -0.258 0.000 1.066 278 K CA 0.285 56.454 56.287 -0.198 0.000 0.898 278 K CB -0.166 32.221 32.500 -0.187 0.000 1.192 278 K HN 0.054 nan 8.250 nan 0.000 0.509 279 T N 0.748 115.161 114.554 -0.235 0.000 2.684 279 T HA -0.125 4.225 4.350 0.001 0.000 0.267 279 T C 0.823 175.255 174.700 -0.447 0.000 1.036 279 T CA 0.929 62.884 62.100 -0.241 0.000 1.148 279 T CB -0.015 68.806 68.868 -0.079 0.000 0.863 279 T HN 0.217 nan 8.240 nan 0.000 0.436 280 L N 3.217 123.971 121.223 -0.781 0.000 2.302 280 L HA 0.254 4.595 4.340 0.001 0.000 0.285 280 L C -0.429 175.917 176.870 -0.874 0.000 1.090 280 L CA -0.202 54.053 54.840 -0.976 0.000 0.866 280 L CB 0.124 41.281 42.059 -1.504 0.000 1.244 280 L HN 0.101 nan 8.230 nan 0.000 0.435 281 D N 2.782 122.801 120.400 -0.635 0.000 2.342 281 D HA -0.019 4.621 4.640 0.001 0.000 0.260 281 D C 1.419 177.368 176.300 -0.585 0.000 1.278 281 D CA 0.038 53.729 54.000 -0.516 0.000 0.910 281 D CB 1.255 41.858 40.800 -0.328 0.000 1.079 281 D HN 0.646 nan 8.370 nan 0.000 0.496 282 T N -0.199 113.958 114.554 -0.661 0.000 3.072 282 T HA -0.156 4.194 4.350 0.001 0.000 0.266 282 T C 1.910 176.443 174.700 -0.278 0.000 1.127 282 T CA 0.868 62.628 62.100 -0.566 0.000 1.107 282 T CB -0.207 68.261 68.868 -0.667 0.000 0.910 282 T HN 0.302 nan 8.240 nan 0.000 0.513 283 S N 1.820 117.358 115.700 -0.269 0.000 2.420 283 S HA -0.154 4.316 4.470 0.001 0.000 0.237 283 S C 1.199 175.726 174.600 -0.121 0.000 1.023 283 S CA 0.205 58.294 58.200 -0.186 0.000 0.991 283 S CB -0.466 62.632 63.200 -0.170 0.000 0.792 283 S HN 0.793 nan 8.310 nan 0.000 0.488 284 R N 0.402 120.848 120.500 -0.089 0.000 3.112 284 R HA 0.575 4.915 4.340 0.001 0.000 0.227 284 R C -0.592 175.727 176.300 0.033 0.000 1.519 284 R CA -1.142 54.932 56.100 -0.043 0.000 1.051 284 R CB 0.459 30.729 30.300 -0.050 0.000 1.652 284 R HN 0.069 nan 8.270 nan 0.000 0.517 285 K N 0.929 121.309 120.400 -0.034 0.000 2.201 285 K HA 0.256 4.576 4.320 0.001 0.000 0.278 285 K C -0.998 175.554 176.600 -0.081 0.000 1.027 285 K CA -0.288 55.904 56.287 -0.158 0.000 0.909 285 K CB 0.564 32.968 32.500 -0.160 0.000 1.062 285 K HN 0.507 nan 8.250 nan 0.000 0.465 286 F N 0.067 119.881 119.950 -0.226 0.000 3.457 286 F HA 0.615 5.143 4.527 0.001 0.000 0.231 286 F C -0.596 175.036 175.800 -0.279 0.000 1.591 286 F CA -0.945 56.907 58.000 -0.246 0.000 0.950 286 F CB 0.987 39.803 39.000 -0.306 0.000 1.843 286 F HN 0.245 nan 8.300 nan 0.000 0.332 287 T N 0.684 115.244 114.554 0.011 0.000 3.159 287 T HA 0.560 4.910 4.350 0.001 0.000 0.343 287 T C -1.790 172.766 174.700 -0.240 0.000 1.364 287 T CA -0.541 61.385 62.100 -0.289 0.000 1.102 287 T CB 2.077 70.762 68.868 -0.306 0.000 1.263 287 T HN 0.517 nan 8.240 nan 0.000 0.477 288 V N 2.756 122.246 119.914 -0.707 0.000 2.680 288 V HA 0.696 4.817 4.120 0.001 0.000 0.309 288 V C -0.558 175.154 176.094 -0.635 0.000 1.052 288 V CA -0.696 61.195 62.300 -0.681 0.000 0.908 288 V CB 2.190 33.595 31.823 -0.697 0.000 1.001 288 V HN 0.706 nan 8.190 nan 0.000 0.431 289 V N 3.475 122.915 119.914 -0.791 0.000 2.327 289 V HA 0.310 4.430 4.120 0.001 0.000 0.272 289 V C 0.071 175.885 176.094 -0.467 0.000 1.019 289 V CA -0.342 61.567 62.300 -0.651 0.000 0.814 289 V CB 1.525 32.755 31.823 -0.988 0.000 1.040 289 V HN 0.954 nan 8.190 nan 0.000 0.440 290 S N 5.663 121.192 115.700 -0.284 0.000 2.565 290 S HA 0.710 5.181 4.470 0.001 0.000 0.274 290 S C -0.072 174.275 174.600 -0.421 0.000 1.309 290 S CA -0.797 57.213 58.200 -0.317 0.000 1.043 290 S CB 1.025 63.973 63.200 -0.420 0.000 0.939 290 S HN 0.759 nan 8.310 nan 0.000 0.504 291 R N 0.662 120.917 120.500 -0.409 0.000 2.795 291 R HA 0.582 4.923 4.340 0.001 0.000 0.275 291 R C -1.664 174.312 176.300 -0.540 0.000 0.981 291 R CA -0.804 54.993 56.100 -0.505 0.000 0.917 291 R CB 1.107 31.362 30.300 -0.075 0.000 1.202 291 R HN 0.579 nan 8.270 nan 0.000 0.469 292 F N 1.088 121.192 119.950 0.256 0.000 2.564 292 F HA 0.303 4.831 4.527 0.002 0.000 0.361 292 F C -0.028 175.872 175.800 0.166 0.000 1.161 292 F CA -0.776 57.357 58.000 0.221 0.000 1.198 292 F CB 0.980 40.100 39.000 0.200 0.000 1.424 292 F HN 0.459 nan 8.300 nan 0.000 0.517 293 E N -0.064 120.291 120.200 0.259 0.000 2.263 293 E HA 0.311 4.662 4.350 0.001 0.000 0.264 293 E C -0.600 176.115 176.600 0.191 0.000 0.923 293 E CA -1.169 55.347 56.400 0.193 0.000 0.802 293 E CB 1.495 31.276 29.700 0.134 0.000 1.228 293 E HN 0.131 nan 8.360 nan 0.000 0.417 294 E N 1.687 121.976 120.200 0.150 0.000 3.102 294 E HA -0.171 4.179 4.350 0.001 0.000 0.235 294 E C -0.518 176.165 176.600 0.138 0.000 0.995 294 E CA 0.575 57.057 56.400 0.136 0.000 0.950 294 E CB -0.427 29.326 29.700 0.088 0.000 0.905 294 E HN 0.519 nan 8.360 nan 0.000 0.553 295 N N 2.654 121.493 118.700 0.232 0.000 2.716 295 N HA -0.260 4.480 4.740 0.001 0.000 0.250 295 N C -0.585 174.950 175.510 0.041 0.000 1.033 295 N CA 1.583 54.739 53.050 0.177 0.000 0.727 295 N CB -0.671 37.773 38.487 -0.072 0.000 0.950 295 N HN 0.466 nan 8.380 nan 0.000 0.541 296 K N 0.313 120.860 120.400 0.246 0.000 2.762 296 K HA 0.277 4.597 4.320 0.001 0.000 0.272 296 K C -1.543 175.180 176.600 0.205 0.000 1.093 296 K CA -0.636 55.738 56.287 0.145 0.000 1.048 296 K CB 0.341 32.878 32.500 0.062 0.000 1.304 296 K HN -0.047 nan 8.250 nan 0.000 0.511 297 L N 3.099 124.462 121.223 0.232 0.000 2.292 297 L HA 0.528 4.869 4.340 0.001 0.000 0.284 297 L C -0.232 176.657 176.870 0.032 0.000 1.065 297 L CA 0.432 55.326 54.840 0.090 0.000 0.806 297 L CB 1.459 43.418 42.059 -0.168 0.000 1.175 297 L HN 0.822 nan 8.230 nan 0.000 0.431 298 S N 2.942 118.730 115.700 0.147 0.000 2.732 298 S HA 0.847 5.318 4.470 0.001 0.000 0.293 298 S C -1.039 173.732 174.600 0.285 0.000 1.159 298 S CA -0.857 57.431 58.200 0.147 0.000 0.847 298 S CB 2.549 65.803 63.200 0.089 0.000 1.169 298 S HN 0.519 nan 8.310 nan 0.000 0.501 299 Q N -0.090 119.818 119.800 0.180 0.000 2.574 299 Q HA 0.356 4.697 4.340 0.001 0.000 0.265 299 Q C -2.281 173.730 176.000 0.019 0.000 0.975 299 Q CA -0.511 55.330 55.803 0.063 0.000 0.923 299 Q CB 1.925 30.778 28.738 0.191 0.000 1.518 299 Q HN 1.003 nan 8.270 nan 0.000 0.401 300 Y N 0.221 120.369 120.300 -0.253 0.000 2.974 300 Y HA 0.864 5.416 4.550 0.002 0.000 0.310 300 Y C -1.518 173.974 175.900 -0.680 0.000 1.526 300 Y CA -1.048 56.854 58.100 -0.330 0.000 1.087 300 Y CB 1.231 39.601 38.460 -0.149 0.000 1.404 300 Y HN 0.370 nan 8.280 nan 0.000 0.491 301 F N 0.392 120.464 119.950 0.203 0.000 2.603 301 F HA 0.724 5.251 4.527 0.001 0.000 0.317 301 F C -0.877 174.933 175.800 0.016 0.000 1.066 301 F CA -1.139 56.863 58.000 0.004 0.000 0.941 301 F CB 2.377 41.358 39.000 -0.032 0.000 1.291 301 F HN 0.250 nan 8.300 nan 0.000 0.472 302 I N 2.009 122.632 120.570 0.087 0.000 2.468 302 I HA 0.374 4.545 4.170 0.001 0.000 0.285 302 I C -1.156 174.945 176.117 -0.028 0.000 1.039 302 I CA -0.468 60.796 61.300 -0.061 0.000 1.074 302 I CB 1.877 39.770 38.000 -0.178 0.000 1.228 302 I HN 0.516 nan 8.210 nan 0.000 0.436 303 Q N 5.148 124.925 119.800 -0.038 0.000 2.305 303 Q HA 0.228 4.569 4.340 0.001 0.000 0.271 303 Q C -1.206 174.769 176.000 -0.041 0.000 1.046 303 Q CA -0.544 55.230 55.803 -0.049 0.000 0.798 303 Q CB 2.237 30.905 28.738 -0.118 0.000 1.286 303 Q HN 0.635 nan 8.270 nan 0.000 0.435 304 D N 2.314 122.698 120.400 -0.026 0.000 2.723 304 D HA -0.203 4.438 4.640 0.001 0.000 0.236 304 D C 0.686 176.994 176.300 0.014 0.000 1.138 304 D CA 1.577 55.570 54.000 -0.012 0.000 0.676 304 D CB -1.320 39.465 40.800 -0.026 0.000 1.069 304 D HN 1.094 nan 8.370 nan 0.000 0.430 305 G N -0.521 108.297 108.800 0.030 0.000 2.175 305 G HA2 -0.395 3.566 3.960 0.001 0.000 0.265 305 G HA3 -0.395 3.566 3.960 0.001 0.000 0.265 305 G C 0.389 175.350 174.900 0.102 0.000 0.979 305 G CA 0.696 45.844 45.100 0.081 0.000 0.663 305 G HN 0.558 nan 8.290 nan 0.000 0.533 306 R N 0.419 120.938 120.500 0.032 0.000 2.540 306 R HA 0.449 4.790 4.340 0.001 0.000 0.287 306 R C -0.196 176.025 176.300 -0.133 0.000 0.980 306 R CA -0.761 55.342 56.100 0.004 0.000 0.966 306 R CB 0.747 31.051 30.300 0.006 0.000 1.106 306 R HN 0.138 nan 8.270 nan 0.000 0.480 307 K N 4.417 124.661 120.400 -0.259 0.000 2.250 307 K HA 0.167 4.487 4.320 0.001 0.000 0.285 307 K C -0.521 175.998 176.600 -0.136 0.000 1.097 307 K CA -0.395 55.614 56.287 -0.464 0.000 0.913 307 K CB 0.158 32.122 32.500 -0.894 0.000 1.179 307 K HN 0.347 nan 8.250 nan 0.000 0.462 308 I N 2.948 123.531 120.570 0.022 0.000 2.472 308 I HA 0.122 4.293 4.170 0.001 0.000 0.290 308 I C 0.277 176.567 176.117 0.289 0.000 1.016 308 I CA 0.062 61.472 61.300 0.183 0.000 1.348 308 I CB 1.365 39.515 38.000 0.249 0.000 1.417 308 I HN 0.460 nan 8.210 nan 0.000 0.521 309 E N 5.918 126.284 120.200 0.276 0.000 2.235 309 E HA 0.405 4.755 4.350 0.001 0.000 0.252 309 E C -0.810 175.898 176.600 0.180 0.000 0.886 309 E CA -0.739 55.783 56.400 0.203 0.000 0.767 309 E CB 0.981 30.728 29.700 0.077 0.000 1.205 309 E HN 0.419 nan 8.360 nan 0.000 0.421 310 I N 6.372 127.042 120.570 0.166 0.000 2.996 310 I HA -0.110 4.060 4.170 0.001 0.000 0.310 310 I C -1.824 174.168 176.117 -0.208 0.000 1.225 310 I CA -0.462 60.701 61.300 -0.229 0.000 1.442 310 I CB -0.178 37.859 38.000 0.062 0.000 1.334 310 I HN 0.300 nan 8.210 nan 0.000 0.550 311 P HA 0.225 nan 4.420 nan 0.000 0.274 311 P C -2.531 174.769 177.300 0.000 0.000 1.231 311 P CA -1.564 61.456 63.100 -0.134 0.000 0.790 311 P CB 0.039 31.652 31.700 -0.146 0.000 0.951 312 P HA 0.284 nan 4.420 nan 0.000 0.274 312 P C -2.565 174.788 177.300 0.089 0.000 1.260 312 P CA -1.631 61.538 63.100 0.115 0.000 0.793 312 P CB -1.185 30.555 31.700 0.067 0.000 1.048 313 P HA 0.166 nan 4.420 nan 0.000 0.276 313 P C 0.332 177.611 177.300 -0.036 0.000 1.261 313 P CA 0.070 63.204 63.100 0.056 0.000 0.800 313 P CB 0.017 31.803 31.700 0.143 0.000 1.066 314 T N -3.863 110.557 114.554 -0.223 0.000 3.293 314 T HA 0.359 4.710 4.350 0.001 0.000 0.276 314 T C -1.027 173.399 174.700 -0.458 0.000 1.003 314 T CA -0.487 61.395 62.100 -0.363 0.000 0.916 314 T CB -1.004 67.574 68.868 -0.483 0.000 1.134 314 T HN 0.234 nan 8.240 nan 0.000 0.530 315 W N 1.192 122.481 121.300 -0.019 0.000 2.656 315 W HA 0.651 5.312 4.660 0.002 0.000 0.327 315 W C -0.059 176.436 176.519 -0.041 0.000 1.041 315 W CA -1.088 56.245 57.345 -0.021 0.000 1.229 315 W CB 1.009 30.458 29.460 -0.018 0.000 1.397 315 W HN -0.095 nan 8.180 nan 0.000 0.479 316 E N 1.112 121.428 120.200 0.194 0.000 2.465 316 E HA 0.240 4.591 4.350 0.001 0.000 0.260 316 E C 1.081 177.727 176.600 0.076 0.000 0.980 316 E CA 1.378 57.839 56.400 0.100 0.000 0.927 316 E CB 0.738 30.486 29.700 0.080 0.000 0.934 316 E HN 0.777 nan 8.360 nan 0.000 0.459 317 G N 3.270 112.094 108.800 0.041 0.000 2.132 317 G HA2 -0.248 3.712 3.960 0.001 0.000 0.228 317 G HA3 -0.248 3.712 3.960 0.001 0.000 0.228 317 G C 0.264 175.161 174.900 -0.005 0.000 1.000 317 G CA 0.285 45.394 45.100 0.014 0.000 0.693 317 G HN 0.398 nan 8.290 nan 0.000 0.515 318 M N 0.589 120.197 119.600 0.014 0.000 2.664 318 M HA 0.449 4.930 4.480 0.001 0.000 0.314 318 M C -1.822 174.492 176.300 0.023 0.000 1.200 318 M CA -1.941 53.359 55.300 -0.000 0.000 0.916 318 M CB 1.745 34.354 32.600 0.016 0.000 1.717 318 M HN 0.010 nan 8.290 nan 0.000 0.470 319 P HA 0.023 nan 4.420 nan 0.000 0.271 319 P C -1.090 176.239 177.300 0.048 0.000 1.244 319 P CA -0.092 63.030 63.100 0.037 0.000 0.793 319 P CB 0.347 32.074 31.700 0.045 0.000 0.984 320 N N -0.121 118.601 118.700 0.036 0.000 3.170 320 N HA 0.207 4.948 4.740 0.001 0.000 0.305 320 N C -0.752 174.778 175.510 0.035 0.000 1.499 320 N CA -0.143 52.927 53.050 0.033 0.000 1.110 320 N CB -0.064 38.434 38.487 0.018 0.000 1.390 320 N HN 0.511 nan 8.380 nan 0.000 0.508 321 S N -0.781 114.954 115.700 0.058 0.000 2.663 321 S HA 0.083 4.553 4.470 0.001 0.000 0.264 321 S C -0.321 174.322 174.600 0.072 0.000 1.112 321 S CA -0.684 57.541 58.200 0.041 0.000 0.823 321 S CB 0.503 63.705 63.200 0.003 0.000 1.111 321 S HN 0.122 nan 8.310 nan 0.000 0.476 322 S N -0.461 115.214 115.700 -0.042 0.000 2.506 322 S HA 0.433 4.904 4.470 0.001 0.000 0.245 322 S C -0.362 173.839 174.600 -0.664 0.000 1.088 322 S CA -0.598 57.425 58.200 -0.294 0.000 1.099 322 S CB -0.607 62.533 63.200 -0.100 0.000 0.805 322 S HN 0.639 nan 8.310 nan 0.000 0.461 323 E N 0.946 120.918 120.200 -0.381 0.000 2.179 323 E HA 0.426 4.776 4.350 0.001 0.000 0.275 323 E C -0.963 175.504 176.600 -0.222 0.000 0.945 323 E CA -0.729 55.503 56.400 -0.279 0.000 0.792 323 E CB 1.715 31.349 29.700 -0.110 0.000 1.125 323 E HN 0.363 nan 8.360 nan 0.000 0.397 324 I N 3.286 123.754 120.570 -0.170 0.000 2.278 324 I HA 0.047 4.217 4.170 0.001 0.000 0.296 324 I C 0.368 176.566 176.117 0.134 0.000 1.121 324 I CA 0.209 61.531 61.300 0.036 0.000 1.267 324 I CB 0.191 38.192 38.000 0.002 0.000 1.447 324 I HN 0.455 nan 8.210 nan 0.000 0.509 325 T N 3.075 117.611 114.554 -0.030 0.000 2.942 325 T HA 0.463 4.813 4.350 0.001 0.000 0.289 325 T C -1.965 172.433 174.700 -0.503 0.000 1.044 325 T CA -2.131 59.749 62.100 -0.366 0.000 1.023 325 T CB 1.937 70.684 68.868 -0.201 0.000 1.123 325 T HN 0.102 nan 8.240 nan 0.000 0.512 326 P HA -0.107 nan 4.420 nan 0.000 0.217 326 P C 0.886 178.155 177.300 -0.052 0.000 1.148 326 P CA 1.244 64.114 63.100 -0.382 0.000 0.828 326 P CB 0.110 31.622 31.700 -0.313 0.000 0.783 327 E N -0.193 119.966 120.200 -0.068 0.000 2.046 327 E HA -0.080 4.271 4.350 0.001 0.000 0.190 327 E C 2.110 178.737 176.600 0.045 0.000 0.982 327 E CA 0.438 56.836 56.400 -0.003 0.000 0.800 327 E CB -1.240 28.445 29.700 -0.026 0.000 0.756 327 E HN 0.095 nan 8.360 nan 0.000 0.449 328 L N 0.791 122.048 121.223 0.056 0.000 2.042 328 L HA -0.183 4.158 4.340 0.001 0.000 0.210 328 L C 1.463 178.405 176.870 0.120 0.000 1.076 328 L CA 1.783 56.680 54.840 0.094 0.000 0.749 328 L CB -0.568 41.588 42.059 0.163 0.000 0.893 328 L HN 0.302 nan 8.230 nan 0.000 0.432 329 c N 0.096 118.837 118.600 0.235 0.000 2.511 329 c HA -0.002 4.569 4.570 0.001 0.000 0.277 329 c C 2.788 177.164 174.090 0.477 0.000 1.451 329 c CA 0.685 57.263 56.329 0.415 0.000 1.735 329 c CB -1.497 41.397 42.510 0.640 0.000 1.704 329 c HN 0.722 nan 8.230 nan 0.000 0.571 330 S N 1.044 116.902 115.700 0.264 0.000 2.452 330 S HA -0.104 4.367 4.470 0.001 0.000 0.225 330 S C 1.810 176.513 174.600 0.173 0.000 1.057 330 S CA 1.318 59.645 58.200 0.211 0.000 0.949 330 S CB -1.040 62.225 63.200 0.109 0.000 0.836 330 S HN 0.676 nan 8.310 nan 0.000 0.518 331 T N 0.754 115.348 114.554 0.067 0.000 2.770 331 T HA 0.016 4.367 4.350 0.001 0.000 0.263 331 T C 1.875 176.478 174.700 -0.162 0.000 1.039 331 T CA 1.111 63.193 62.100 -0.030 0.000 1.142 331 T CB -0.734 68.105 68.868 -0.047 0.000 0.868 331 T HN 0.235 nan 8.240 nan 0.000 0.435 332 M N 0.501 119.928 119.600 -0.289 0.000 2.204 332 M HA -0.198 4.283 4.480 0.001 0.000 0.255 332 M C 1.939 177.792 176.300 -0.745 0.000 1.073 332 M CA 2.331 57.192 55.300 -0.732 0.000 1.084 332 M CB -0.445 31.716 32.600 -0.732 0.000 1.289 332 M HN 0.365 nan 8.290 nan 0.000 0.419 333 F N 0.028 119.851 119.950 -0.211 0.000 2.206 333 F HA -0.178 4.350 4.527 0.001 0.000 0.298 333 F C 2.204 177.943 175.800 -0.101 0.000 1.090 333 F CA 1.066 59.010 58.000 -0.094 0.000 1.323 333 F CB -0.950 38.034 39.000 -0.027 0.000 1.028 333 F HN 0.219 nan 8.300 nan 0.000 0.492 334 D N 0.086 120.530 120.400 0.073 0.000 2.182 334 D HA -0.131 4.509 4.640 0.001 0.000 0.201 334 D C 2.409 178.675 176.300 -0.057 0.000 0.986 334 D CA 1.039 55.046 54.000 0.012 0.000 0.847 334 D CB -0.215 40.587 40.800 0.004 0.000 0.942 334 D HN 0.141 nan 8.370 nan 0.000 0.467 335 V N -0.083 119.719 119.914 -0.188 0.000 2.878 335 V HA -0.088 4.032 4.120 0.001 0.000 0.250 335 V C 1.104 177.065 176.094 -0.222 0.000 1.075 335 V CA 0.721 62.862 62.300 -0.265 0.000 1.096 335 V CB -0.076 31.491 31.823 -0.427 0.000 0.724 335 V HN 0.046 nan 8.190 nan 0.000 0.467 336 F N -0.192 119.604 119.950 -0.256 0.000 2.664 336 F HA 0.374 4.902 4.527 0.001 0.000 0.303 336 F C 1.086 176.802 175.800 -0.140 0.000 1.092 336 F CA -1.225 56.604 58.000 -0.286 0.000 1.305 336 F CB -1.605 37.197 39.000 -0.330 0.000 1.054 336 F HN 0.138 nan 8.300 nan 0.000 0.565 337 N N 2.299 121.043 118.700 0.074 0.000 2.725 337 N HA -0.245 4.496 4.740 0.001 0.000 0.280 337 N C -1.220 174.342 175.510 0.087 0.000 1.017 337 N CA 0.754 53.842 53.050 0.063 0.000 0.813 337 N CB -0.666 37.837 38.487 0.027 0.000 0.931 337 N HN 0.202 nan 8.380 nan 0.000 0.570 338 D N -0.567 119.926 120.400 0.156 0.000 2.547 338 D HA 0.349 4.990 4.640 0.001 0.000 0.231 338 D C -0.041 176.369 176.300 0.184 0.000 1.099 338 D CA -0.675 53.428 54.000 0.171 0.000 0.901 338 D CB 1.085 42.014 40.800 0.215 0.000 1.478 338 D HN 0.143 nan 8.370 nan 0.000 0.471 339 R N 1.081 121.632 120.500 0.086 0.000 2.523 339 R HA -0.056 4.285 4.340 0.001 0.000 0.281 339 R C 0.300 176.557 176.300 -0.071 0.000 0.969 339 R CA 0.397 56.484 56.100 -0.021 0.000 1.093 339 R CB 0.128 30.377 30.300 -0.086 0.000 0.917 339 R HN 0.298 nan 8.270 nan 0.000 0.408 340 N N 3.545 122.081 118.700 -0.273 0.000 3.301 340 N HA -0.000 4.740 4.740 0.001 0.000 0.289 340 N C 0.646 175.951 175.510 -0.341 0.000 1.343 340 N CA -0.149 52.492 53.050 -0.681 0.000 1.136 340 N CB 0.432 38.505 38.487 -0.690 0.000 1.402 340 N HN 0.480 nan 8.380 nan 0.000 0.516 341 R N 0.976 121.378 120.500 -0.163 0.000 2.241 341 R HA -0.081 4.259 4.340 0.001 0.000 0.224 341 R C 1.260 177.619 176.300 0.099 0.000 1.101 341 R CA 1.101 57.200 56.100 -0.001 0.000 0.995 341 R CB -0.371 29.989 30.300 0.100 0.000 0.870 341 R HN 0.308 nan 8.270 nan 0.000 0.463 342 F N 1.589 121.445 119.950 -0.156 0.000 2.010 342 F HA -0.186 4.341 4.527 0.001 0.000 0.296 342 F C 1.987 177.746 175.800 -0.068 0.000 1.146 342 F CA 2.038 59.994 58.000 -0.073 0.000 1.181 342 F CB -0.974 37.999 39.000 -0.046 0.000 0.965 342 F HN 0.141 nan 8.300 nan 0.000 0.480 343 E N -0.186 120.028 120.200 0.023 0.000 2.149 343 E HA -0.376 3.975 4.350 0.001 0.000 0.215 343 E C 2.154 178.722 176.600 -0.053 0.000 1.055 343 E CA 2.014 58.385 56.400 -0.048 0.000 0.870 343 E CB -0.396 29.266 29.700 -0.063 0.000 0.764 343 E HN 0.504 nan 8.360 nan 0.000 0.463 344 E N -0.128 120.048 120.200 -0.039 0.000 2.045 344 E HA -0.239 4.112 4.350 0.001 0.000 0.212 344 E C 1.980 178.566 176.600 -0.024 0.000 1.039 344 E CA 2.344 58.727 56.400 -0.028 0.000 0.860 344 E CB -0.070 29.623 29.700 -0.012 0.000 0.776 344 E HN 0.266 nan 8.360 nan 0.000 0.467 345 V N -2.829 117.078 119.914 -0.012 0.000 3.636 345 V HA 0.367 4.487 4.120 0.001 0.000 0.279 345 V C 0.998 177.050 176.094 -0.070 0.000 1.263 345 V CA 0.926 63.211 62.300 -0.025 0.000 1.182 345 V CB -0.057 31.772 31.823 0.009 0.000 0.955 345 V HN 0.528 nan 8.190 nan 0.000 0.443 346 G N -1.600 107.143 108.800 -0.095 0.000 2.797 346 G HA2 0.288 4.249 3.960 0.001 0.000 0.195 346 G HA3 0.288 4.249 3.960 0.001 0.000 0.195 346 G C 1.246 176.037 174.900 -0.182 0.000 1.026 346 G CA 0.320 45.348 45.100 -0.120 0.000 0.759 346 G HN 2.012 nan 8.290 nan 0.000 0.475 347 G N -0.430 108.172 108.800 -0.331 0.000 2.525 347 G HA2 -0.066 3.895 3.960 0.001 0.000 0.248 347 G HA3 -0.066 3.895 3.960 0.001 0.000 0.248 347 G C 0.663 175.152 174.900 -0.685 0.000 1.238 347 G CA 0.378 45.182 45.100 -0.493 0.000 0.926 347 G HN 1.133 nan 8.290 nan 0.000 0.574 348 F N 0.919 120.611 119.950 -0.429 0.000 2.146 348 F HA 0.065 4.593 4.527 0.001 0.000 0.298 348 F C 2.894 178.601 175.800 -0.154 0.000 1.096 348 F CA 2.243 60.096 58.000 -0.244 0.000 1.275 348 F CB 0.069 39.050 39.000 -0.032 0.000 1.008 348 F HN 0.471 nan 8.300 nan 0.000 0.480 349 E N -0.021 120.242 120.200 0.106 0.000 2.160 349 E HA -0.274 4.077 4.350 0.001 0.000 0.195 349 E C 2.027 178.609 176.600 -0.029 0.000 0.991 349 E CA 1.026 57.462 56.400 0.059 0.000 0.810 349 E CB -0.269 29.450 29.700 0.031 0.000 0.742 349 E HN 0.372 nan 8.360 nan 0.000 0.466 350 Q N 0.673 120.403 119.800 -0.118 0.000 2.167 350 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 350 Q C 2.170 178.070 176.000 -0.165 0.000 0.970 350 Q CA 0.732 56.448 55.803 -0.145 0.000 0.855 350 Q CB -0.316 28.308 28.738 -0.190 0.000 0.911 350 Q HN 0.317 nan 8.270 nan 0.000 0.438 351 L N -0.323 120.741 121.223 -0.265 0.000 2.072 351 L HA -0.107 4.233 4.340 0.001 0.000 0.205 351 L C 1.620 178.429 176.870 -0.102 0.000 1.079 351 L CA 1.713 56.409 54.840 -0.240 0.000 0.752 351 L CB -0.524 41.259 42.059 -0.461 0.000 0.906 351 L HN 0.244 nan 8.230 nan 0.000 0.436 352 N N 0.141 118.816 118.700 -0.041 0.000 2.073 352 N HA -0.325 4.415 4.740 0.001 0.000 0.199 352 N C 1.326 176.848 175.510 0.021 0.000 1.023 352 N CA 2.390 55.467 53.050 0.046 0.000 0.880 352 N CB -0.324 38.210 38.487 0.079 0.000 1.052 352 N HN 0.515 nan 8.380 nan 0.000 0.449 353 N N -0.782 117.916 118.700 -0.003 0.000 2.463 353 N HA 0.119 4.859 4.740 0.001 0.000 0.181 353 N C 1.409 176.909 175.510 -0.016 0.000 1.078 353 N CA 0.272 53.319 53.050 -0.005 0.000 0.902 353 N CB 0.190 38.673 38.487 -0.007 0.000 0.970 353 N HN 0.244 nan 8.380 nan 0.000 0.451 354 A N 0.810 123.613 122.820 -0.028 0.000 1.873 354 A HA -0.066 4.255 4.320 0.001 0.000 0.215 354 A C 1.985 179.539 177.584 -0.050 0.000 1.186 354 A CA 0.859 52.876 52.037 -0.032 0.000 0.616 354 A CB -0.662 18.321 19.000 -0.028 0.000 0.823 354 A HN 0.224 nan 8.150 nan 0.000 0.442 355 L N -1.131 120.068 121.223 -0.040 0.000 2.187 355 L HA -0.206 4.134 4.340 0.001 0.000 0.213 355 L C 2.730 179.566 176.870 -0.055 0.000 1.100 355 L CA 1.350 56.156 54.840 -0.056 0.000 0.765 355 L CB -0.271 41.810 42.059 0.037 0.000 0.904 355 L HN 0.376 nan 8.230 nan 0.000 0.437 356 R N -1.324 119.162 120.500 -0.022 0.000 2.210 356 R HA 0.062 4.402 4.340 0.001 0.000 0.203 356 R C 0.359 176.644 176.300 -0.025 0.000 1.010 356 R CA -0.019 56.075 56.100 -0.010 0.000 1.008 356 R CB 0.241 30.546 30.300 0.009 0.000 0.923 356 R HN 0.044 nan 8.270 nan 0.000 0.469 357 V N 4.855 124.746 119.914 -0.038 0.000 2.387 357 V HA 0.109 4.230 4.120 0.001 0.000 0.260 357 V C -2.054 174.001 176.094 -0.065 0.000 1.054 357 V CA -1.832 60.447 62.300 -0.036 0.000 0.967 357 V CB 0.416 32.225 31.823 -0.023 0.000 1.036 357 V HN 0.038 nan 8.190 nan 0.000 0.481 358 P HA -0.005 nan 4.420 nan 0.000 0.263 358 P C -0.352 176.912 177.300 -0.060 0.000 1.168 358 P CA 0.810 63.875 63.100 -0.060 0.000 0.759 358 P CB 0.469 32.152 31.700 -0.028 0.000 0.782 359 M N 1.264 120.828 119.600 -0.060 0.000 2.719 359 M HA 0.477 4.958 4.480 0.001 0.000 0.291 359 M C -0.608 175.797 176.300 0.175 0.000 1.264 359 M CA -1.297 54.015 55.300 0.021 0.000 0.811 359 M CB 2.154 34.754 32.600 0.001 0.000 1.756 359 M HN -0.088 nan 8.290 nan 0.000 0.464 360 V N 1.613 121.595 119.914 0.114 0.000 2.513 360 V HA 0.441 4.561 4.120 0.001 0.000 0.299 360 V C -0.778 175.281 176.094 -0.058 0.000 1.035 360 V CA -0.788 61.532 62.300 0.034 0.000 0.889 360 V CB 1.957 33.629 31.823 -0.251 0.000 0.988 360 V HN 0.625 nan 8.190 nan 0.000 0.440 361 L N 5.360 126.458 121.223 -0.208 0.000 2.260 361 L HA 0.509 4.850 4.340 0.001 0.000 0.289 361 L C -0.524 176.102 176.870 -0.405 0.000 1.057 361 L CA 0.087 54.578 54.840 -0.582 0.000 0.811 361 L CB 1.130 42.648 42.059 -0.902 0.000 1.184 361 L HN 0.534 nan 8.230 nan 0.000 0.429 362 V N 5.935 125.528 119.914 -0.536 0.000 2.357 362 V HA 0.416 4.537 4.120 0.001 0.000 0.284 362 V C 0.163 175.754 176.094 -0.839 0.000 1.018 362 V CA -0.502 61.488 62.300 -0.517 0.000 0.841 362 V CB 1.289 32.846 31.823 -0.442 0.000 0.991 362 V HN 0.746 nan 8.190 nan 0.000 0.437 363 M N 4.558 123.780 119.600 -0.630 0.000 2.300 363 M HA 0.663 5.144 4.480 0.001 0.000 0.348 363 M C -0.055 176.078 176.300 -0.279 0.000 1.151 363 M CA 0.171 55.058 55.300 -0.687 0.000 1.046 363 M CB 1.927 34.014 32.600 -0.855 0.000 1.647 363 M HN 0.896 nan 8.290 nan 0.000 0.451 364 S N 3.598 119.267 115.700 -0.051 0.000 2.547 364 S HA 0.754 5.225 4.470 0.001 0.000 0.270 364 S C -1.211 173.581 174.600 0.320 0.000 1.150 364 S CA -0.980 57.260 58.200 0.067 0.000 0.850 364 S CB 1.474 64.576 63.200 -0.163 0.000 1.118 364 S HN 0.758 nan 8.310 nan 0.000 0.461 365 I N 2.976 123.750 120.570 0.340 0.000 2.533 365 I HA 0.761 4.932 4.170 0.001 0.000 0.290 365 I C -1.775 174.737 176.117 0.658 0.000 1.056 365 I CA -0.156 61.454 61.300 0.516 0.000 1.057 365 I CB 1.659 39.933 38.000 0.457 0.000 1.240 365 I HN 0.966 nan 8.210 nan 0.000 0.423 366 W N 6.144 127.678 121.300 0.390 0.000 2.882 366 W HA 0.375 5.035 4.660 0.001 0.000 0.382 366 W C -2.311 174.423 176.519 0.358 0.000 1.143 366 W CA -1.261 56.295 57.345 0.352 0.000 1.155 366 W CB -0.310 29.327 29.460 0.294 0.000 1.466 366 W HN 0.414 nan 8.180 nan 0.000 0.570 367 D N 0.571 121.082 120.400 0.186 0.000 2.185 367 D HA 0.361 5.001 4.640 0.001 0.000 0.247 367 D C -1.098 174.961 176.300 -0.401 0.000 1.027 367 D CA -0.396 53.563 54.000 -0.068 0.000 0.861 367 D CB 2.050 42.860 40.800 0.016 0.000 1.202 367 D HN 0.196 nan 8.370 nan 0.000 0.453 368 D N 0.008 120.228 120.400 -0.300 0.000 2.477 368 D HA 0.106 4.747 4.640 0.001 0.000 0.239 368 D C 0.745 177.055 176.300 0.017 0.000 1.102 368 D CA -0.442 53.453 54.000 -0.176 0.000 0.901 368 D CB 0.188 40.984 40.800 -0.006 0.000 1.026 368 D HN 0.287 nan 8.370 nan 0.000 0.515 369 H N 2.150 121.243 119.070 0.040 0.000 2.457 369 H HA -0.160 4.397 4.556 0.001 0.000 0.297 369 H C 0.829 176.090 175.328 -0.112 0.000 1.092 369 H CA 1.240 57.255 56.048 -0.054 0.000 1.309 369 H CB 0.263 29.937 29.762 -0.148 0.000 1.382 369 H HN 0.544 nan 8.280 nan 0.000 0.535 370 Y N -0.176 120.205 120.300 0.136 0.000 2.134 370 Y HA 0.040 4.591 4.550 0.001 0.000 0.283 370 Y C 2.529 178.510 175.900 0.135 0.000 1.108 370 Y CA 1.292 59.450 58.100 0.096 0.000 1.096 370 Y CB -0.098 38.371 38.460 0.016 0.000 1.005 370 Y HN 0.129 nan 8.280 nan 0.000 0.487 371 A N -0.865 122.172 122.820 0.362 0.000 2.470 371 A HA 0.190 4.511 4.320 0.001 0.000 0.251 371 A C 0.407 178.176 177.584 0.308 0.000 1.245 371 A CA 0.003 52.290 52.037 0.417 0.000 0.932 371 A CB -0.766 18.563 19.000 0.549 0.000 1.037 371 A HN 0.596 nan 8.150 nan 0.000 0.522 372 N N -1.203 117.615 118.700 0.195 0.000 2.708 372 N HA -0.258 4.483 4.740 0.001 0.000 0.249 372 N C 0.170 175.660 175.510 -0.033 0.000 1.097 372 N CA 0.582 53.677 53.050 0.075 0.000 0.710 372 N CB -1.007 37.516 38.487 0.059 0.000 1.032 372 N HN 0.549 nan 8.380 nan 0.000 0.551 373 M N -0.763 118.829 119.600 -0.014 0.000 2.253 373 M HA -0.253 4.228 4.480 0.001 0.000 0.199 373 M C 0.849 176.671 176.300 -0.797 0.000 0.342 373 M CA 0.505 55.441 55.300 -0.607 0.000 0.417 373 M CB -0.734 31.545 32.600 -0.535 0.000 1.338 373 M HN 0.399 nan 8.290 nan 0.000 0.920 374 L N -0.404 120.617 121.223 -0.337 0.000 2.056 374 L HA -0.170 4.170 4.340 0.001 0.000 0.207 374 L C 2.228 178.977 176.870 -0.202 0.000 1.078 374 L CA 1.999 56.770 54.840 -0.114 0.000 0.749 374 L CB -0.614 41.606 42.059 0.267 0.000 0.901 374 L HN 0.858 nan 8.230 nan 0.000 0.433 375 W N -0.227 120.906 121.300 -0.279 0.000 2.350 375 W HA -0.234 4.426 4.660 0.001 0.000 0.289 375 W C 1.958 178.334 176.519 -0.238 0.000 1.215 375 W CA 0.454 57.534 57.345 -0.441 0.000 1.236 375 W CB -1.077 27.828 29.460 -0.924 0.000 1.130 375 W HN 0.174 nan 8.180 nan 0.000 0.541 376 L N 2.427 123.064 121.223 -0.977 0.000 2.034 376 L HA -0.112 4.228 4.340 0.001 0.000 0.203 376 L C 1.795 178.402 176.870 -0.438 0.000 1.074 376 L CA 2.841 57.184 54.840 -0.828 0.000 0.748 376 L CB -0.694 40.569 42.059 -1.327 0.000 0.905 376 L HN -0.024 nan 8.230 nan 0.000 0.439 377 D N -2.635 117.507 120.400 -0.431 0.000 2.469 377 D HA 0.181 4.821 4.640 0.001 0.000 0.215 377 D C 0.690 176.836 176.300 -0.257 0.000 1.154 377 D CA 0.171 53.995 54.000 -0.293 0.000 0.832 377 D CB 0.411 41.059 40.800 -0.253 0.000 1.008 377 D HN 0.205 nan 8.370 nan 0.000 0.506 378 S N -1.025 114.558 115.700 -0.195 0.000 3.516 378 S HA 0.599 5.070 4.470 0.001 0.000 0.288 378 S C -1.340 173.258 174.600 -0.003 0.000 1.051 378 S CA -0.772 57.366 58.200 -0.104 0.000 1.109 378 S CB 0.319 63.473 63.200 -0.078 0.000 1.338 378 S HN 0.016 nan 8.310 nan 0.000 0.743 379 I N 1.519 122.116 120.570 0.045 0.000 2.336 379 I HA 0.552 4.722 4.170 0.001 0.000 0.292 379 I C -1.299 174.911 176.117 0.156 0.000 0.991 379 I CA -0.091 61.259 61.300 0.083 0.000 1.227 379 I CB 1.241 39.273 38.000 0.053 0.000 1.366 379 I HN 0.579 nan 8.210 nan 0.000 0.466 380 Y N 8.343 128.645 120.300 0.003 0.000 2.480 380 Y HA 0.496 5.046 4.550 0.001 0.000 0.329 380 Y C -2.717 173.186 175.900 0.004 0.000 1.127 380 Y CA -1.635 56.484 58.100 0.032 0.000 1.037 380 Y CB 2.210 40.731 38.460 0.102 0.000 1.320 380 Y HN 0.374 nan 8.280 nan 0.000 0.446 381 P HA 0.342 nan 4.420 nan 0.000 0.284 381 P C -2.618 174.526 177.300 -0.260 0.000 1.258 381 P CA -1.866 60.850 63.100 -0.640 0.000 0.824 381 P CB 1.761 33.075 31.700 -0.644 0.000 1.038 382 P HA -0.188 nan 4.420 nan 0.000 0.218 382 P C 1.075 178.328 177.300 -0.078 0.000 1.146 382 P CA 1.480 64.522 63.100 -0.098 0.000 0.813 382 P CB -0.250 31.402 31.700 -0.080 0.000 0.778 383 E N -1.168 118.973 120.200 -0.099 0.000 2.526 383 E HA -0.153 4.197 4.350 0.001 0.000 0.205 383 E C 1.157 177.729 176.600 -0.047 0.000 1.104 383 E CA 0.859 57.219 56.400 -0.067 0.000 0.899 383 E CB -0.148 29.507 29.700 -0.076 0.000 0.838 383 E HN 0.210 nan 8.360 nan 0.000 0.564 384 K N 0.660 121.034 120.400 -0.044 0.000 2.757 384 K HA 0.095 4.415 4.320 0.001 0.000 0.201 384 K C -0.305 176.285 176.600 -0.016 0.000 1.495 384 K CA 0.560 56.831 56.287 -0.027 0.000 1.090 384 K CB 0.204 32.687 32.500 -0.029 0.000 1.796 384 K HN 0.135 nan 8.250 nan 0.000 0.523 385 E N -1.161 119.029 120.200 -0.017 0.000 8.312 385 E HA -0.204 4.147 4.350 0.001 0.000 0.466 385 E C 0.591 177.198 176.600 0.010 0.000 0.943 385 E CA 1.563 57.963 56.400 -0.000 0.000 1.639 385 E CB -0.634 29.069 29.700 0.004 0.000 0.994 385 E HN 0.521 nan 8.360 nan 0.000 0.361 386 G N 2.340 111.157 108.800 0.028 0.000 2.458 386 G HA2 -0.398 3.563 3.960 0.001 0.000 0.237 386 G HA3 -0.398 3.563 3.960 0.001 0.000 0.237 386 G C 0.174 175.106 174.900 0.053 0.000 1.113 386 G CA 0.650 45.779 45.100 0.047 0.000 0.655 386 G HN 0.652 nan 8.290 nan 0.000 0.513 387 Q N 1.804 121.611 119.800 0.011 0.000 2.340 387 Q HA 0.477 4.818 4.340 0.001 0.000 0.249 387 Q C -2.083 173.842 176.000 -0.125 0.000 0.957 387 Q CA -1.695 54.093 55.803 -0.025 0.000 0.882 387 Q CB 0.637 29.357 28.738 -0.031 0.000 1.235 387 Q HN 0.232 nan 8.270 nan 0.000 0.439 388 P HA -0.241 nan 4.420 nan 0.000 0.271 388 P C 0.755 177.616 177.300 -0.732 0.000 1.197 388 P CA 1.598 64.269 63.100 -0.715 0.000 0.777 388 P CB 0.249 31.635 31.700 -0.523 0.000 0.827 389 G N 1.475 109.410 108.800 -1.441 0.000 3.639 389 G HA2 -0.435 3.526 3.960 0.001 0.000 0.224 389 G HA3 -0.435 3.526 3.960 0.001 0.000 0.224 389 G C 1.449 175.977 174.900 -0.620 0.000 1.339 389 G CA 1.236 45.334 45.100 -1.670 0.000 0.933 389 G HN 0.746 nan 8.290 nan 0.000 0.568 390 A N 0.904 123.514 122.820 -0.351 0.000 1.969 390 A HA 0.175 4.496 4.320 0.001 0.000 0.223 390 A C 2.050 179.616 177.584 -0.029 0.000 1.218 390 A CA 2.697 54.664 52.037 -0.117 0.000 0.667 390 A CB -0.950 18.007 19.000 -0.071 0.000 0.826 390 A HN 2.384 nan 8.150 nan 0.000 0.472 391 A N -1.130 121.687 122.820 -0.005 0.000 2.376 391 A HA 0.570 4.890 4.320 0.001 0.000 0.298 391 A C 0.864 178.569 177.584 0.202 0.000 1.271 391 A CA -0.299 51.830 52.037 0.154 0.000 0.926 391 A CB 0.089 19.230 19.000 0.236 0.000 1.141 391 A HN 0.417 nan 8.150 nan 0.000 0.539 392 R N 1.688 122.278 120.500 0.151 0.000 2.344 392 R HA 0.362 4.703 4.340 0.001 0.000 0.209 392 R C 0.964 177.267 176.300 0.006 0.000 0.886 392 R CA 0.826 56.984 56.100 0.096 0.000 1.040 392 R CB 0.892 31.168 30.300 -0.039 0.000 1.114 392 R HN 0.804 nan 8.270 nan 0.000 0.547 393 G N -1.144 107.486 108.800 -0.283 0.000 2.619 393 G HA2 0.210 4.171 3.960 0.001 0.000 0.305 393 G HA3 0.210 4.171 3.960 0.001 0.000 0.305 393 G C -1.383 173.008 174.900 -0.848 0.000 1.330 393 G CA -0.389 44.180 45.100 -0.885 0.000 0.789 393 G HN -0.065 nan 8.290 nan 0.000 0.487 394 D N -0.526 119.480 120.400 -0.658 0.000 2.670 394 D HA 0.309 4.950 4.640 0.001 0.000 0.255 394 D C 0.306 176.484 176.300 -0.205 0.000 1.286 394 D CA -0.219 53.614 54.000 -0.277 0.000 0.830 394 D CB 0.016 40.754 40.800 -0.103 0.000 1.065 394 D HN 0.383 nan 8.370 nan 0.000 0.486 395 c N 1.532 119.971 118.600 -0.267 0.000 2.657 395 c HA 0.295 4.866 4.570 0.001 0.000 0.404 395 c C -1.815 172.162 174.090 -0.188 0.000 1.291 395 c CA -1.106 55.039 56.329 -0.307 0.000 2.218 395 c CB 0.519 42.815 42.510 -0.357 0.000 2.687 395 c HN 0.313 nan 8.230 nan 0.000 0.634 396 P HA 0.049 nan 4.420 nan 0.000 0.265 396 P C 0.703 177.958 177.300 -0.076 0.000 1.187 396 P CA 0.559 63.601 63.100 -0.097 0.000 0.766 396 P CB 0.242 31.891 31.700 -0.085 0.000 0.820 397 T N -1.707 112.821 114.554 -0.043 0.000 3.077 397 T HA -0.116 4.235 4.350 0.001 0.000 0.269 397 T C 0.821 175.511 174.700 -0.016 0.000 1.146 397 T CA 1.105 63.191 62.100 -0.023 0.000 1.091 397 T CB -0.556 68.306 68.868 -0.009 0.000 0.892 397 T HN 0.455 nan 8.240 nan 0.000 0.533 398 D N 2.100 122.485 120.400 -0.024 0.000 2.197 398 D HA -0.004 4.637 4.640 0.001 0.000 0.212 398 D C 1.316 177.604 176.300 -0.020 0.000 0.963 398 D CA 0.440 54.430 54.000 -0.016 0.000 0.864 398 D CB -0.545 40.246 40.800 -0.016 0.000 1.009 398 D HN 0.536 nan 8.370 nan 0.000 0.479 399 S N -0.014 115.659 115.700 -0.045 0.000 2.516 399 S HA 0.137 4.607 4.470 0.001 0.000 0.285 399 S C 1.443 176.014 174.600 -0.048 0.000 1.312 399 S CA 0.483 58.647 58.200 -0.060 0.000 1.026 399 S CB 0.735 63.863 63.200 -0.120 0.000 0.801 399 S HN 0.638 nan 8.310 nan 0.000 0.504 400 G N 0.077 108.851 108.800 -0.044 0.000 2.397 400 G HA2 -0.250 3.711 3.960 0.001 0.000 0.211 400 G HA3 -0.250 3.711 3.960 0.001 0.000 0.211 400 G C 0.153 175.061 174.900 0.013 0.000 1.077 400 G CA -0.317 44.763 45.100 -0.034 0.000 0.649 400 G HN 1.587 nan 8.290 nan 0.000 0.511 401 V N 4.445 124.378 119.914 0.031 0.000 2.703 401 V HA -0.005 4.116 4.120 0.001 0.000 0.300 401 V C 0.212 176.359 176.094 0.088 0.000 1.063 401 V CA 0.913 63.249 62.300 0.061 0.000 1.240 401 V CB 0.483 32.334 31.823 0.047 0.000 0.845 401 V HN 0.344 nan 8.190 nan 0.000 0.476 402 P HA -0.353 nan 4.420 nan 0.000 0.223 402 P C 1.559 178.962 177.300 0.173 0.000 0.816 402 P CA 2.517 65.731 63.100 0.192 0.000 1.074 402 P CB -0.036 31.894 31.700 0.383 0.000 0.700 403 A N -1.126 121.789 122.820 0.158 0.000 1.917 403 A HA -0.308 4.013 4.320 0.001 0.000 0.219 403 A C 2.240 179.883 177.584 0.098 0.000 1.182 403 A CA 2.514 54.624 52.037 0.122 0.000 0.633 403 A CB -1.513 17.538 19.000 0.084 0.000 0.819 403 A HN 0.293 nan 8.150 nan 0.000 0.448 404 E N -0.509 119.737 120.200 0.077 0.000 2.012 404 E HA -0.193 4.157 4.350 0.001 0.000 0.211 404 E C 1.775 178.407 176.600 0.054 0.000 1.029 404 E CA 2.496 58.926 56.400 0.050 0.000 0.867 404 E CB -0.310 29.412 29.700 0.037 0.000 0.790 404 E HN 0.644 nan 8.360 nan 0.000 0.482 405 V N -1.194 118.757 119.914 0.062 0.000 3.590 405 V HA 0.003 4.124 4.120 0.001 0.000 0.272 405 V C 1.075 177.219 176.094 0.084 0.000 1.233 405 V CA 1.214 63.554 62.300 0.066 0.000 1.182 405 V CB -0.508 31.337 31.823 0.037 0.000 0.901 405 V HN 0.250 nan 8.190 nan 0.000 0.485 406 E N 1.357 121.644 120.200 0.146 0.000 2.127 406 E HA 0.259 4.610 4.350 0.001 0.000 0.191 406 E C 2.076 178.793 176.600 0.194 0.000 0.964 406 E CA 0.978 57.541 56.400 0.272 0.000 0.832 406 E CB 0.001 29.884 29.700 0.303 0.000 0.790 406 E HN 0.692 nan 8.360 nan 0.000 0.465 407 A N 1.280 124.162 122.820 0.104 0.000 2.345 407 A HA -0.024 4.297 4.320 0.001 0.000 0.225 407 A C 1.688 179.257 177.584 -0.024 0.000 1.243 407 A CA 0.018 52.087 52.037 0.052 0.000 0.875 407 A CB -0.082 18.941 19.000 0.037 0.000 0.929 407 A HN 0.207 nan 8.150 nan 0.000 0.502 408 Q N -1.986 117.779 119.800 -0.058 0.000 2.217 408 Q HA 0.418 4.759 4.340 0.001 0.000 0.217 408 Q C -0.653 175.026 176.000 -0.535 0.000 0.844 408 Q CA 0.055 55.696 55.803 -0.270 0.000 0.957 408 Q CB 0.070 28.659 28.738 -0.250 0.000 1.127 408 Q HN 0.382 nan 8.270 nan 0.000 0.503 409 F N 0.158 120.105 119.950 -0.005 0.000 2.791 409 F HA 0.281 4.809 4.527 0.001 0.000 0.420 409 F C -2.393 173.412 175.800 0.009 0.000 1.265 409 F CA -1.293 56.691 58.000 -0.026 0.000 1.110 409 F CB 1.651 40.596 39.000 -0.091 0.000 2.417 409 F HN 0.012 nan 8.300 nan 0.000 0.502 410 P HA -0.004 nan 4.420 nan 0.000 0.237 410 P C 0.747 178.223 177.300 0.293 0.000 1.178 410 P CA 0.990 64.278 63.100 0.314 0.000 0.766 410 P CB 0.249 32.075 31.700 0.209 0.000 0.876 411 D N -0.393 120.143 120.400 0.227 0.000 2.323 411 D HA 0.071 4.712 4.640 0.001 0.000 0.209 411 D C 1.142 177.530 176.300 0.147 0.000 0.973 411 D CA 0.240 54.343 54.000 0.172 0.000 0.874 411 D CB -0.492 40.398 40.800 0.149 0.000 0.930 411 D HN 0.076 nan 8.370 nan 0.000 0.521 412 A N 0.743 123.643 122.820 0.132 0.000 2.567 412 A HA 0.256 4.577 4.320 0.001 0.000 0.236 412 A C 0.629 178.293 177.584 0.134 0.000 1.088 412 A CA 0.469 52.535 52.037 0.048 0.000 0.776 412 A CB 0.125 19.057 19.000 -0.113 0.000 1.033 412 A HN 0.250 nan 8.150 nan 0.000 0.513 413 Q N -1.889 117.949 119.800 0.065 0.000 2.832 413 Q HA 0.726 5.066 4.340 0.001 0.000 0.329 413 Q C -1.280 174.697 176.000 -0.039 0.000 0.816 413 Q CA -0.741 55.090 55.803 0.047 0.000 0.804 413 Q CB 1.751 30.491 28.738 0.002 0.000 1.376 413 Q HN 1.624 nan 8.270 nan 0.000 0.503 414 V N 0.511 120.340 119.914 -0.143 0.000 2.812 414 V HA 0.514 4.634 4.120 0.001 0.000 0.280 414 V C -1.953 173.823 176.094 -0.530 0.000 1.324 414 V CA -0.305 61.760 62.300 -0.392 0.000 0.933 414 V CB 1.738 33.252 31.823 -0.515 0.000 1.091 414 V HN 0.870 nan 8.190 nan 0.000 0.455 415 V N 7.816 127.436 119.914 -0.489 0.000 2.357 415 V HA 0.713 4.833 4.120 0.001 0.000 0.284 415 V C -0.905 174.957 176.094 -0.386 0.000 1.018 415 V CA -0.352 61.732 62.300 -0.360 0.000 0.841 415 V CB 1.387 33.099 31.823 -0.186 0.000 0.991 415 V HN 0.873 nan 8.190 nan 0.000 0.437 416 W N 5.599 126.838 121.300 -0.101 0.000 2.332 416 W HA 0.677 5.337 4.660 0.001 0.000 0.306 416 W C 0.589 177.071 176.519 -0.061 0.000 1.149 416 W CA -0.256 57.031 57.345 -0.098 0.000 1.271 416 W CB 1.180 30.530 29.460 -0.182 0.000 1.243 416 W HN 0.793 nan 8.180 nan 0.000 0.459 417 S N 1.699 117.497 115.700 0.164 0.000 2.634 417 S HA 0.485 4.955 4.470 0.001 0.000 0.296 417 S C -0.031 174.665 174.600 0.159 0.000 1.104 417 S CA -1.014 57.256 58.200 0.117 0.000 0.920 417 S CB 1.558 64.786 63.200 0.048 0.000 1.111 417 S HN 0.569 nan 8.310 nan 0.000 0.493 418 N N 0.601 119.393 118.700 0.154 0.000 2.671 418 N HA -0.141 4.600 4.740 0.001 0.000 0.261 418 N C -0.391 175.277 175.510 0.263 0.000 1.053 418 N CA 0.434 53.599 53.050 0.192 0.000 0.732 418 N CB -1.599 36.994 38.487 0.177 0.000 0.887 418 N HN 0.721 nan 8.380 nan 0.000 0.546 419 I N 0.103 120.844 120.570 0.285 0.000 2.754 419 I HA 0.146 4.317 4.170 0.001 0.000 0.285 419 I C 1.078 177.476 176.117 0.468 0.000 1.166 419 I CA 0.309 61.799 61.300 0.317 0.000 1.417 419 I CB 0.503 38.626 38.000 0.204 0.000 1.382 419 I HN 0.200 nan 8.210 nan 0.000 0.588 420 R N 4.254 125.040 120.500 0.476 0.000 2.626 420 R HA 0.624 4.965 4.340 0.001 0.000 0.274 420 R C -1.836 174.855 176.300 0.651 0.000 1.031 420 R CA -0.736 55.702 56.100 0.563 0.000 0.898 420 R CB 2.822 33.355 30.300 0.388 0.000 1.222 420 R HN 0.587 nan 8.270 nan 0.000 0.455 421 F N 0.464 120.759 119.950 0.576 0.000 2.688 421 F HA 0.664 5.192 4.527 0.001 0.000 0.308 421 F C -0.886 175.199 175.800 0.475 0.000 1.117 421 F CA 0.123 58.441 58.000 0.530 0.000 0.976 421 F CB 2.258 41.614 39.000 0.594 0.000 1.291 421 F HN 0.668 nan 8.300 nan 0.000 0.439 422 G N 2.948 111.468 108.800 -0.467 0.000 2.317 422 G HA2 0.408 4.368 3.960 0.001 0.000 0.293 422 G HA3 0.408 4.368 3.960 0.001 0.000 0.293 422 G C -3.534 171.168 174.900 -0.331 0.000 1.287 422 G CA -0.891 44.014 45.100 -0.325 0.000 0.850 422 G HN 0.377 nan 8.290 nan 0.000 0.515 423 P HA 0.347 nan 4.420 nan 0.000 0.276 423 P C 0.712 178.010 177.300 -0.003 0.000 1.235 423 P CA -0.302 62.766 63.100 -0.053 0.000 0.772 423 P CB 0.360 32.053 31.700 -0.011 0.000 0.871 424 I N 1.263 121.854 120.570 0.035 0.000 3.163 424 I HA -0.135 4.036 4.170 0.001 0.000 0.332 424 I C 1.604 177.772 176.117 0.084 0.000 1.205 424 I CA 1.234 62.581 61.300 0.079 0.000 1.473 424 I CB -1.296 36.758 38.000 0.090 0.000 1.300 424 I HN 0.803 nan 8.210 nan 0.000 0.532 425 G N 3.916 112.791 108.800 0.125 0.000 2.194 425 G HA2 -0.312 3.649 3.960 0.001 0.000 0.236 425 G HA3 -0.312 3.649 3.960 0.001 0.000 0.236 425 G C 0.886 175.842 174.900 0.093 0.000 0.987 425 G CA 0.484 45.660 45.100 0.126 0.000 0.635 425 G HN 0.752 nan 8.290 nan 0.000 0.520 426 S N 0.264 116.004 115.700 0.067 0.000 2.395 426 S HA -0.030 4.440 4.470 0.001 0.000 0.225 426 S C 2.465 177.062 174.600 -0.005 0.000 1.027 426 S CA 2.320 60.535 58.200 0.025 0.000 0.965 426 S CB -0.833 62.376 63.200 0.015 0.000 0.812 426 S HN 1.456 nan 8.310 nan 0.000 0.482 427 T N -0.366 114.204 114.554 0.027 0.000 2.612 427 T HA -0.002 4.349 4.350 0.001 0.000 0.259 427 T C 0.124 174.624 174.700 -0.333 0.000 1.065 427 T CA 0.523 62.561 62.100 -0.103 0.000 1.167 427 T CB -0.739 68.212 68.868 0.138 0.000 0.863 427 T HN 0.430 nan 8.240 nan 0.000 0.407 428 Y N 0.786 121.208 120.300 0.203 0.000 2.425 428 Y HA 0.406 4.956 4.550 0.001 0.000 0.344 428 Y C -0.049 175.983 175.900 0.220 0.000 0.969 428 Y CA -1.809 56.445 58.100 0.257 0.000 1.052 428 Y CB 1.362 40.079 38.460 0.428 0.000 1.215 428 Y HN 0.190 nan 8.280 nan 0.000 0.451 429 D N 4.022 124.493 120.400 0.117 0.000 2.606 429 D HA 0.054 4.695 4.640 0.001 0.000 0.234 429 D C -1.030 174.992 176.300 -0.464 0.000 1.140 429 D CA 1.089 54.993 54.000 -0.159 0.000 1.182 429 D CB -0.523 40.116 40.800 -0.268 0.000 1.130 429 D HN 0.383 nan 8.370 nan 0.000 0.485 430 F N 0.000 120.000 119.950 0.084 0.000 2.286 430 F HA 0.000 4.527 4.527 0.000 0.000 0.279 430 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 430 F CB 0.000 38.881 39.000 -0.199 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574