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 1xxi_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHKPLAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 I N 4.220 124.732 120.570 -0.096 0.000 2.578 2 I HA 0.098 4.268 4.170 0.000 0.000 0.286 2 I C 0.541 176.618 176.117 -0.066 0.000 1.126 2 I CA 0.336 61.596 61.300 -0.068 0.000 1.380 2 I CB 0.221 38.188 38.000 -0.054 0.000 1.408 2 I HN 0.597 nan 8.210 nan 0.000 0.532 3 R N 6.956 127.414 120.500 -0.069 0.000 2.298 3 R HA 0.515 4.855 4.340 0.000 0.000 0.310 3 R C -0.966 175.249 176.300 -0.142 0.000 1.068 3 R CA -0.463 55.584 56.100 -0.088 0.000 0.957 3 R CB 0.740 30.987 30.300 -0.087 0.000 1.003 3 R HN 0.428 nan 8.270 nan 0.000 0.454 4 L N 0.242 121.376 121.223 -0.148 0.000 2.568 4 L HA 0.513 4.853 4.340 0.000 0.000 0.257 4 L C -1.324 175.449 176.870 -0.162 0.000 1.024 4 L CA -1.304 53.425 54.840 -0.185 0.000 0.854 4 L CB 0.277 42.310 42.059 -0.044 0.000 1.460 4 L HN 0.236 nan 8.230 nan 0.000 0.409 5 Y N 0.210 120.545 120.300 0.059 0.000 2.301 5 Y HA 0.469 5.019 4.550 0.000 0.000 0.325 5 Y C -1.550 174.394 175.900 0.074 0.000 1.203 5 Y CA -1.771 56.369 58.100 0.068 0.000 1.255 5 Y CB 0.499 39.000 38.460 0.068 0.000 1.232 5 Y HN 0.525 nan 8.280 nan 0.000 0.501 6 P HA -0.226 nan 4.420 nan 0.000 0.218 6 P C 0.678 178.065 177.300 0.146 0.000 1.150 6 P CA 1.883 65.093 63.100 0.183 0.000 0.841 6 P CB 0.395 32.216 31.700 0.202 0.000 0.784 7 E N -0.775 119.520 120.200 0.158 0.000 2.107 7 E HA -0.142 4.208 4.350 0.000 0.000 0.191 7 E C 2.017 178.671 176.600 0.089 0.000 0.982 7 E CA 0.971 57.429 56.400 0.097 0.000 0.809 7 E CB -0.773 28.974 29.700 0.078 0.000 0.756 7 E HN 0.433 nan 8.360 nan 0.000 0.459 8 Q N 0.007 119.882 119.800 0.124 0.000 2.369 8 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 8 Q C 1.931 177.977 176.000 0.076 0.000 0.963 8 Q CA 0.353 56.214 55.803 0.097 0.000 0.894 8 Q CB -0.068 28.736 28.738 0.111 0.000 0.965 8 Q HN 0.191 nan 8.270 nan 0.000 0.475 9 L N 1.110 122.381 121.223 0.080 0.000 1.989 9 L HA -0.216 4.124 4.340 0.000 0.000 0.211 9 L C 2.367 179.263 176.870 0.043 0.000 1.071 9 L CA 1.831 56.713 54.840 0.070 0.000 0.749 9 L CB -0.305 41.789 42.059 0.058 0.000 0.890 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 R N -0.191 120.325 120.500 0.027 0.000 2.127 10 R HA -0.111 4.229 4.340 0.000 0.000 0.238 10 R C 2.087 178.398 176.300 0.019 0.000 1.134 10 R CA 1.600 57.706 56.100 0.011 0.000 0.975 10 R CB -0.791 29.511 30.300 0.004 0.000 0.865 10 R HN 0.563 nan 8.270 nan 0.000 0.447 11 A N -0.192 122.645 122.820 0.028 0.000 1.897 11 A HA -0.132 4.188 4.320 0.000 0.000 0.215 11 A C 2.057 179.662 177.584 0.034 0.000 1.181 11 A CA 1.222 53.276 52.037 0.028 0.000 0.620 11 A CB -0.542 18.476 19.000 0.029 0.000 0.821 11 A HN 0.384 nan 8.150 nan 0.000 0.443 12 Q N -0.419 119.409 119.800 0.047 0.000 2.046 12 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 12 Q C 1.938 177.979 176.000 0.068 0.000 0.975 12 Q CA 1.455 57.293 55.803 0.058 0.000 0.836 12 Q CB -0.443 28.341 28.738 0.077 0.000 0.896 12 Q HN 0.437 nan 8.270 nan 0.000 0.428 13 L N 1.969 123.233 121.223 0.068 0.000 2.263 13 L HA -0.188 4.152 4.340 0.000 0.000 0.216 13 L C 1.805 178.698 176.870 0.038 0.000 1.111 13 L CA 1.478 56.351 54.840 0.054 0.000 0.773 13 L CB -0.676 41.382 42.059 -0.002 0.000 0.906 13 L HN 0.219 nan 8.230 nan 0.000 0.439 14 N N -0.713 118.006 118.700 0.032 0.000 2.216 14 N HA -0.116 4.624 4.740 0.000 0.000 0.183 14 N C 1.688 177.217 175.510 0.030 0.000 1.017 14 N CA 1.012 54.078 53.050 0.026 0.000 0.861 14 N CB 0.044 38.543 38.487 0.020 0.000 0.986 14 N HN 0.470 nan 8.380 nan 0.000 0.428 15 E N -0.630 119.591 120.200 0.034 0.000 2.028 15 E HA 0.116 4.466 4.350 0.000 0.000 0.191 15 E C 0.625 177.247 176.600 0.037 0.000 0.988 15 E CA 0.869 57.288 56.400 0.031 0.000 0.799 15 E CB 0.047 29.764 29.700 0.028 0.000 0.755 15 E HN 0.250 nan 8.360 nan 0.000 0.447 16 G N 0.307 109.137 108.800 0.049 0.000 2.658 16 G HA2 0.344 4.304 3.960 0.000 0.000 0.301 16 G HA3 0.344 4.304 3.960 0.000 0.000 0.301 16 G C -1.800 173.153 174.900 0.088 0.000 1.481 16 G CA -1.000 44.135 45.100 0.057 0.000 0.931 16 G HN 0.034 nan 8.290 nan 0.000 0.573 17 L N 2.194 123.476 121.223 0.099 0.000 2.410 17 L HA 0.510 4.850 4.340 0.000 0.000 0.273 17 L C 0.960 177.913 176.870 0.137 0.000 1.152 17 L CA -0.197 54.740 54.840 0.161 0.000 0.855 17 L CB 0.299 42.412 42.059 0.089 0.000 1.129 17 L HN 0.539 nan 8.230 nan 0.000 0.463 18 R N 3.051 123.637 120.500 0.144 0.000 2.527 18 R HA 0.469 4.809 4.340 0.000 0.000 0.243 18 R C 0.925 177.182 176.300 -0.070 0.000 1.206 18 R CA 0.105 56.156 56.100 -0.082 0.000 1.134 18 R CB 0.304 30.405 30.300 -0.330 0.000 1.347 18 R HN 0.813 nan 8.270 nan 0.000 0.580 19 A N 0.419 123.166 122.820 -0.121 0.000 1.854 19 A HA 0.158 4.478 4.320 0.000 0.000 0.214 19 A C 0.650 178.194 177.584 -0.067 0.000 1.192 19 A CA 1.723 53.721 52.037 -0.065 0.000 0.611 19 A CB -0.123 18.841 19.000 -0.060 0.000 0.832 19 A HN 0.638 nan 8.150 nan 0.000 0.442 20 A N -2.275 120.440 122.820 -0.175 0.000 2.515 20 A HA 0.673 4.993 4.320 0.000 0.000 0.298 20 A C -1.665 175.737 177.584 -0.303 0.000 1.059 20 A CA -0.440 51.534 52.037 -0.105 0.000 0.698 20 A CB 0.767 19.748 19.000 -0.032 0.000 1.289 20 A HN 0.291 nan 8.150 nan 0.000 0.404 21 Y N 1.110 121.409 120.300 -0.002 0.000 2.326 21 Y HA 0.529 5.079 4.550 0.000 0.000 0.329 21 Y C -0.303 175.619 175.900 0.037 0.000 0.973 21 Y CA -0.388 57.715 58.100 0.004 0.000 1.162 21 Y CB 1.885 40.340 38.460 -0.008 0.000 1.147 21 Y HN 0.540 nan 8.280 nan 0.000 0.456 22 L N 5.462 126.775 121.223 0.149 0.000 2.282 22 L HA 0.520 4.860 4.340 0.000 0.000 0.288 22 L C -0.758 176.210 176.870 0.163 0.000 1.033 22 L CA -0.765 54.178 54.840 0.172 0.000 0.807 22 L CB 1.228 43.410 42.059 0.204 0.000 1.209 22 L HN 0.513 nan 8.230 nan 0.000 0.423 23 L N 5.796 127.107 121.223 0.146 0.000 2.297 23 L HA 0.468 4.808 4.340 0.000 0.000 0.277 23 L C -0.643 176.293 176.870 0.111 0.000 1.040 23 L CA -0.241 54.670 54.840 0.117 0.000 0.867 23 L CB 0.698 42.811 42.059 0.091 0.000 1.244 23 L HN 0.484 nan 8.230 nan 0.000 0.433 24 L N 3.527 124.820 121.223 0.116 0.000 2.276 24 L HA 0.916 5.256 4.340 0.000 0.000 0.286 24 L C 0.556 177.474 176.870 0.081 0.000 1.024 24 L CA -0.236 54.669 54.840 0.108 0.000 0.826 24 L CB 1.354 43.492 42.059 0.133 0.000 1.211 24 L HN 0.706 nan 8.230 nan 0.000 0.422 25 G N 2.091 110.929 108.800 0.063 0.000 2.321 25 G HA2 0.080 4.040 3.960 0.000 0.000 0.296 25 G HA3 0.080 4.040 3.960 0.000 0.000 0.296 25 G C -0.473 174.444 174.900 0.029 0.000 1.287 25 G CA -0.170 44.957 45.100 0.045 0.000 0.846 25 G HN 0.483 nan 8.290 nan 0.000 0.508 26 N N -0.747 117.961 118.700 0.013 0.000 2.227 26 N HA 0.135 4.875 4.740 0.000 0.000 0.196 26 N C -0.192 175.312 175.510 -0.011 0.000 1.142 26 N CA 0.180 53.231 53.050 0.002 0.000 0.887 26 N CB 0.564 39.049 38.487 -0.003 0.000 1.022 26 N HN 0.351 nan 8.380 nan 0.000 0.500 27 D N 1.777 122.165 120.400 -0.021 0.000 2.339 27 D HA 0.209 4.849 4.640 0.000 0.000 0.256 27 D C -1.542 174.747 176.300 -0.020 0.000 1.214 27 D CA -2.020 51.956 54.000 -0.041 0.000 0.877 27 D CB 1.674 42.428 40.800 -0.078 0.000 1.111 27 D HN 0.008 nan 8.370 nan 0.000 0.478 28 P HA -0.140 nan 4.420 nan 0.000 0.215 28 P C 1.520 178.820 177.300 0.001 0.000 1.153 28 P CA 0.514 63.610 63.100 -0.007 0.000 0.853 28 P CB 0.265 31.960 31.700 -0.009 0.000 0.788 29 L N -1.162 120.060 121.223 -0.002 0.000 2.005 29 L HA -0.118 4.222 4.340 0.000 0.000 0.207 29 L C 2.259 179.158 176.870 0.048 0.000 1.072 29 L CA 1.662 56.519 54.840 0.027 0.000 0.744 29 L CB -1.157 40.932 42.059 0.049 0.000 0.895 29 L HN -0.148 nan 8.230 nan 0.000 0.433 30 L N -1.033 120.216 121.223 0.043 0.000 2.013 30 L HA -0.292 4.048 4.340 0.000 0.000 0.212 30 L C 2.584 179.489 176.870 0.057 0.000 1.073 30 L CA 1.612 56.495 54.840 0.071 0.000 0.753 30 L CB -0.738 41.353 42.059 0.053 0.000 0.890 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 L N -0.881 120.365 121.223 0.038 0.000 1.990 31 L HA -0.271 4.069 4.340 0.000 0.000 0.213 31 L C 2.927 179.810 176.870 0.022 0.000 1.072 31 L CA 1.412 56.272 54.840 0.034 0.000 0.755 31 L CB -0.622 41.453 42.059 0.026 0.000 0.889 31 L HN 0.392 nan 8.230 nan 0.000 0.432 32 Q N -0.041 119.768 119.800 0.015 0.000 2.061 32 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 32 Q C 2.083 178.083 176.000 -0.000 0.000 0.984 32 Q CA 1.695 57.499 55.803 0.002 0.000 0.846 32 Q CB -0.202 28.537 28.738 0.002 0.000 0.902 32 Q HN 0.618 nan 8.270 nan 0.000 0.421 33 E N 0.103 120.314 120.200 0.019 0.000 2.077 33 E HA -0.106 4.244 4.350 0.000 0.000 0.193 33 E C 2.171 178.773 176.600 0.002 0.000 0.989 33 E CA 1.126 57.536 56.400 0.017 0.000 0.800 33 E CB 0.017 29.746 29.700 0.048 0.000 0.746 33 E HN 0.196 nan 8.360 nan 0.000 0.452 34 S N 1.228 116.937 115.700 0.014 0.000 2.368 34 S HA -0.224 4.246 4.470 0.000 0.000 0.224 34 S C 2.040 176.611 174.600 -0.048 0.000 1.029 34 S CA 1.138 59.337 58.200 -0.001 0.000 0.988 34 S CB -0.239 62.981 63.200 0.034 0.000 0.838 34 S HN 0.269 nan 8.310 nan 0.000 0.462 35 Q N 1.028 120.806 119.800 -0.036 0.000 2.030 35 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 35 Q C 1.254 177.198 176.000 -0.094 0.000 0.986 35 Q CA 1.830 57.595 55.803 -0.062 0.000 0.843 35 Q CB -0.188 28.527 28.738 -0.039 0.000 0.904 35 Q HN 0.382 nan 8.270 nan 0.000 0.420 36 D N 0.064 120.420 120.400 -0.073 0.000 2.144 36 D HA -0.147 4.493 4.640 0.000 0.000 0.199 36 D C 1.687 177.934 176.300 -0.087 0.000 0.984 36 D CA 1.347 55.300 54.000 -0.078 0.000 0.834 36 D CB -0.317 40.453 40.800 -0.052 0.000 0.955 36 D HN 0.424 nan 8.370 nan 0.000 0.465 37 A N 0.532 123.302 122.820 -0.084 0.000 1.933 37 A HA -0.122 4.198 4.320 0.000 0.000 0.218 37 A C 2.506 179.997 177.584 -0.155 0.000 1.175 37 A CA 1.165 53.146 52.037 -0.094 0.000 0.628 37 A CB -0.661 18.296 19.000 -0.072 0.000 0.814 37 A HN 0.142 nan 8.150 nan 0.000 0.444 38 V N -0.129 119.648 119.914 -0.228 0.000 2.229 38 V HA -0.256 3.864 4.120 0.000 0.000 0.243 38 V C 2.611 178.559 176.094 -0.244 0.000 1.042 38 V CA 2.218 64.301 62.300 -0.363 0.000 1.000 38 V CB -0.839 30.694 31.823 -0.483 0.000 0.637 38 V HN 0.516 nan 8.190 nan 0.000 0.446 39 R N -0.314 120.073 120.500 -0.187 0.000 2.103 39 R HA -0.225 4.115 4.340 0.000 0.000 0.242 39 R C 2.482 178.740 176.300 -0.071 0.000 1.142 39 R CA 1.738 57.757 56.100 -0.135 0.000 0.960 39 R CB -0.482 29.698 30.300 -0.201 0.000 0.858 39 R HN 0.524 nan 8.270 nan 0.000 0.439 40 Q N 0.866 120.622 119.800 -0.075 0.000 2.135 40 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 40 Q C 1.902 177.891 176.000 -0.019 0.000 0.981 40 Q CA 1.559 57.341 55.803 -0.035 0.000 0.856 40 Q CB 0.031 28.745 28.738 -0.039 0.000 0.902 40 Q HN 0.235 nan 8.270 nan 0.000 0.425 41 V N 0.775 120.659 119.914 -0.051 0.000 2.591 41 V HA -0.147 3.973 4.120 0.000 0.000 0.249 41 V C 2.339 178.427 176.094 -0.009 0.000 1.053 41 V CA 1.371 63.650 62.300 -0.036 0.000 1.068 41 V CB -0.590 31.191 31.823 -0.070 0.000 0.689 41 V HN 0.436 nan 8.190 nan 0.000 0.462 42 A N 0.131 122.925 122.820 -0.045 0.000 1.854 42 A HA 0.004 4.324 4.320 0.000 0.000 0.214 42 A C 2.386 180.098 177.584 0.213 0.000 1.192 42 A CA 1.549 53.566 52.037 -0.033 0.000 0.611 42 A CB -0.887 17.956 19.000 -0.262 0.000 0.832 42 A HN 0.537 nan 8.150 nan 0.000 0.442 43 A N -0.231 122.709 122.820 0.200 0.000 2.139 43 A HA 0.139 4.459 4.320 0.000 0.000 0.221 43 A C 2.271 179.948 177.584 0.155 0.000 1.159 43 A CA 1.930 54.099 52.037 0.219 0.000 0.662 43 A CB -0.751 18.373 19.000 0.207 0.000 0.796 43 A HN 1.020 nan 8.150 nan 0.000 0.463 44 A N -1.158 121.738 122.820 0.126 0.000 1.968 44 A HA -0.072 4.248 4.320 0.000 0.000 0.217 44 A C 2.134 179.787 177.584 0.115 0.000 1.169 44 A CA 1.318 53.411 52.037 0.094 0.000 0.638 44 A CB -0.262 18.777 19.000 0.065 0.000 0.812 44 A HN 0.521 nan 8.150 nan 0.000 0.446 45 Q N -1.101 118.811 119.800 0.186 0.000 1.946 45 Q HA 0.076 4.416 4.340 0.000 0.000 0.199 45 Q C 1.464 177.544 176.000 0.133 0.000 0.979 45 Q CA 1.749 57.676 55.803 0.208 0.000 0.834 45 Q CB -0.485 28.498 28.738 0.408 0.000 0.899 45 Q HN 0.776 nan 8.270 nan 0.000 0.431 46 G N -1.049 107.841 108.800 0.150 0.000 4.755 46 G HA2 0.031 3.991 3.960 0.000 0.000 0.220 46 G HA3 0.031 3.991 3.960 0.000 0.000 0.220 46 G C -0.704 174.154 174.900 -0.070 0.000 0.675 46 G CA -0.662 44.438 45.100 -0.000 0.000 1.040 46 G HN 0.095 nan 8.290 nan 0.000 0.727 47 F N 3.265 123.234 119.950 0.032 0.000 2.651 47 F HA 0.238 4.765 4.527 0.000 0.000 0.347 47 F C 1.878 177.516 175.800 -0.270 0.000 1.284 47 F CA 0.215 58.181 58.000 -0.058 0.000 1.175 47 F CB 0.453 39.442 39.000 -0.019 0.000 1.542 47 F HN 0.466 nan 8.300 nan 0.000 0.661 48 E N 0.103 120.195 120.200 -0.181 0.000 2.016 48 E HA -0.077 4.273 4.350 0.000 0.000 0.190 48 E C 0.189 176.489 176.600 -0.499 0.000 0.985 48 E CA 0.514 56.760 56.400 -0.257 0.000 0.802 48 E CB -0.163 29.456 29.700 -0.136 0.000 0.762 48 E HN 0.246 nan 8.360 nan 0.000 0.448 49 E N 1.260 121.100 120.200 -0.599 0.000 2.373 49 E HA 0.164 4.514 4.350 0.000 0.000 0.267 49 E C -0.488 175.752 176.600 -0.601 0.000 1.032 49 E CA 0.141 56.186 56.400 -0.592 0.000 0.889 49 E CB 0.754 30.012 29.700 -0.736 0.000 0.984 49 E HN 0.324 nan 8.360 nan 0.000 0.425 50 H N 1.499 120.435 119.070 -0.224 0.000 2.771 50 H HA 0.411 4.967 4.556 0.000 0.000 0.361 50 H C -0.566 174.719 175.328 -0.070 0.000 1.108 50 H CA -0.376 55.602 56.048 -0.116 0.000 1.201 50 H CB 1.259 30.995 29.762 -0.044 0.000 1.681 50 H HN 0.512 nan 8.280 nan 0.000 0.534 51 H N 0.633 119.706 119.070 0.004 0.000 2.806 51 H HA 0.451 5.007 4.556 0.000 0.000 0.367 51 H C -0.618 174.572 175.328 -0.231 0.000 1.136 51 H CA -0.669 55.263 56.048 -0.193 0.000 1.178 51 H CB 2.336 31.923 29.762 -0.291 0.000 1.718 51 H HN 0.462 nan 8.280 nan 0.000 0.540 52 T N 2.744 117.137 114.554 -0.269 0.000 2.909 52 T HA 0.403 4.753 4.350 0.000 0.000 0.299 52 T C -1.160 173.275 174.700 -0.441 0.000 1.073 52 T CA -0.677 61.291 62.100 -0.221 0.000 0.999 52 T CB 1.130 69.946 68.868 -0.086 0.000 1.098 52 T HN 0.215 nan 8.240 nan 0.000 0.477 53 F N 1.089 121.023 119.950 -0.026 0.000 2.579 53 F HA 0.523 5.050 4.527 -0.000 0.000 0.324 53 F C 0.758 176.522 175.800 -0.060 0.000 1.058 53 F CA -1.046 56.920 58.000 -0.056 0.000 0.944 53 F CB 1.873 40.836 39.000 -0.063 0.000 1.245 53 F HN 0.506 nan 8.300 nan 0.000 0.477 54 S N 1.639 117.433 115.700 0.156 0.000 2.790 54 S HA 0.440 4.910 4.470 0.000 0.000 0.202 54 S C -0.243 174.382 174.600 0.042 0.000 1.383 54 S CA -0.508 57.727 58.200 0.058 0.000 1.026 54 S CB -0.811 62.394 63.200 0.009 0.000 1.253 54 S HN 0.548 nan 8.310 nan 0.000 0.489 55 I N 2.493 123.078 120.570 0.024 0.000 2.528 55 I HA 0.156 4.326 4.170 0.000 0.000 0.276 55 I C 0.050 176.122 176.117 -0.076 0.000 1.056 55 I CA -0.078 61.186 61.300 -0.061 0.000 1.858 55 I CB -0.390 37.543 38.000 -0.111 0.000 1.448 55 I HN 0.506 nan 8.210 nan 0.000 0.776 56 D N 1.581 121.942 120.400 -0.065 0.000 2.753 56 D HA 0.084 4.724 4.640 0.000 0.000 0.291 56 D C -0.523 175.728 176.300 -0.082 0.000 1.075 56 D CA 0.498 54.460 54.000 -0.063 0.000 0.946 56 D CB -1.019 39.755 40.800 -0.043 0.000 1.376 56 D HN 0.187 nan 8.370 nan 0.000 0.482 57 P HA -0.019 nan 4.420 nan 0.000 0.218 57 P C 0.085 177.275 177.300 -0.183 0.000 1.149 57 P CA 1.018 64.049 63.100 -0.115 0.000 0.817 57 P CB 0.135 31.772 31.700 -0.104 0.000 0.785 58 N N -3.489 115.074 118.700 -0.228 0.000 2.857 58 N HA -0.135 4.605 4.740 0.000 0.000 0.242 58 N C -0.487 174.672 175.510 -0.585 0.000 0.983 58 N CA 1.392 54.216 53.050 -0.376 0.000 0.934 58 N CB -2.633 35.680 38.487 -0.290 0.000 1.115 58 N HN 0.215 nan 8.380 nan 0.000 0.593 59 T N 2.549 116.873 114.554 -0.384 0.000 2.793 59 T HA 0.179 4.529 4.350 0.000 0.000 0.289 59 T C -0.127 174.352 174.700 -0.369 0.000 0.956 59 T CA 0.332 62.217 62.100 -0.359 0.000 1.177 59 T CB 0.226 68.980 68.868 -0.189 0.000 0.897 59 T HN 0.193 nan 8.240 nan 0.000 0.533 60 D N 1.721 121.857 120.400 -0.440 0.000 4.736 60 D HA -0.124 4.516 4.640 0.000 0.000 0.234 60 D C 0.216 176.385 176.300 -0.219 0.000 1.210 60 D CA 0.249 54.130 54.000 -0.199 0.000 1.126 60 D CB -0.483 40.286 40.800 -0.050 0.000 0.669 60 D HN 0.673 nan 8.370 nan 0.000 0.319 61 W N 1.434 122.755 121.300 0.035 0.000 2.584 61 W HA -0.019 4.641 4.660 0.000 0.000 0.264 61 W C 2.059 178.501 176.519 -0.129 0.000 1.264 61 W CA 0.383 57.630 57.345 -0.164 0.000 1.306 61 W CB -0.361 29.028 29.460 -0.118 0.000 1.110 61 W HN 0.419 nan 8.180 nan 0.000 0.606 62 N N 1.328 120.351 118.700 0.538 0.000 2.430 62 N HA -0.142 4.598 4.740 0.000 0.000 0.186 62 N C 1.682 177.400 175.510 0.346 0.000 1.032 62 N CA 1.717 55.153 53.050 0.645 0.000 0.893 62 N CB -0.191 38.510 38.487 0.357 0.000 0.957 62 N HN -0.004 nan 8.380 nan 0.000 0.442 63 A N -0.490 122.421 122.820 0.153 0.000 1.935 63 A HA 0.089 4.409 4.320 0.000 0.000 0.214 63 A C 1.971 179.610 177.584 0.091 0.000 1.178 63 A CA 0.556 52.661 52.037 0.114 0.000 0.640 63 A CB -0.271 18.771 19.000 0.069 0.000 0.825 63 A HN 0.227 nan 8.150 nan 0.000 0.447 64 I N -0.769 119.746 120.570 -0.091 0.000 2.202 64 I HA -0.173 3.997 4.170 0.000 0.000 0.242 64 I C 2.176 178.234 176.117 -0.099 0.000 1.091 64 I CA 1.312 62.482 61.300 -0.217 0.000 1.368 64 I CB -0.778 36.974 38.000 -0.412 0.000 1.058 64 I HN 0.373 nan 8.210 nan 0.000 0.410 65 F N -0.234 119.780 119.950 0.107 0.000 2.031 65 F HA -0.249 4.278 4.527 0.000 0.000 0.295 65 F C 2.934 178.799 175.800 0.108 0.000 1.133 65 F CA 1.675 59.736 58.000 0.101 0.000 1.188 65 F CB -1.381 37.677 39.000 0.097 0.000 0.974 65 F HN -0.035 nan 8.300 nan 0.000 0.473 66 S N 0.512 116.420 115.700 0.347 0.000 2.421 66 S HA -0.268 4.202 4.470 0.000 0.000 0.239 66 S C 1.967 176.698 174.600 0.218 0.000 1.054 66 S CA 1.680 60.019 58.200 0.232 0.000 1.035 66 S CB -0.635 62.679 63.200 0.190 0.000 0.840 66 S HN 0.312 nan 8.310 nan 0.000 0.475 67 L N 1.595 122.957 121.223 0.231 0.000 1.973 67 L HA 0.004 4.344 4.340 0.000 0.000 0.208 67 L C 2.516 179.523 176.870 0.227 0.000 1.073 67 L CA 2.281 57.283 54.840 0.270 0.000 0.746 67 L CB -1.452 40.800 42.059 0.321 0.000 0.891 67 L HN 0.474 nan 8.230 nan 0.000 0.433 68 C N 0.049 119.463 119.300 0.190 0.000 2.398 68 C HA -0.222 4.238 4.460 0.000 0.000 0.279 68 C C 2.672 177.779 174.990 0.194 0.000 1.250 68 C CA 1.177 60.304 59.018 0.183 0.000 1.786 68 C CB -1.475 26.366 27.740 0.169 0.000 2.018 68 C HN 0.660 nan 8.230 nan 0.000 0.494 69 Q N 0.677 120.590 119.800 0.189 0.000 2.049 69 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 69 Q C 2.570 178.671 176.000 0.169 0.000 0.971 69 Q CA 1.533 57.433 55.803 0.162 0.000 0.833 69 Q CB -0.397 28.428 28.738 0.145 0.000 0.896 69 Q HN 0.723 nan 8.270 nan 0.000 0.434 70 A N 0.394 123.319 122.820 0.176 0.000 2.178 70 A HA -0.128 4.192 4.320 0.000 0.000 0.218 70 A C 1.764 179.464 177.584 0.192 0.000 1.157 70 A CA 1.071 53.207 52.037 0.165 0.000 0.689 70 A CB -0.137 18.950 19.000 0.145 0.000 0.787 70 A HN 0.235 nan 8.150 nan 0.000 0.465 71 M N -0.971 118.760 119.600 0.219 0.000 2.492 71 M HA 0.121 4.601 4.480 0.000 0.000 0.255 71 M C 1.036 177.578 176.300 0.402 0.000 1.139 71 M CA 0.800 56.256 55.300 0.260 0.000 1.096 71 M CB -0.556 32.179 32.600 0.226 0.000 1.360 71 M HN 0.290 nan 8.290 nan 0.000 0.480 72 S N -0.491 115.391 115.700 0.304 0.000 2.650 72 S HA 0.381 4.851 4.470 0.000 0.000 0.240 72 S C 1.440 176.109 174.600 0.116 0.000 1.007 72 S CA -0.219 58.099 58.200 0.196 0.000 0.984 72 S CB 0.644 63.879 63.200 0.058 0.000 0.910 72 S HN 0.313 nan 8.310 nan 0.000 0.509 73 L N -0.192 121.127 121.223 0.160 0.000 2.749 73 L HA 0.470 4.810 4.340 0.000 0.000 0.242 73 L C -0.223 176.734 176.870 0.145 0.000 1.103 73 L CA 0.158 55.069 54.840 0.118 0.000 0.906 73 L CB 0.352 42.479 42.059 0.114 0.000 1.228 73 L HN 0.320 nan 8.230 nan 0.000 0.517 74 F N 0.707 120.681 119.950 0.040 0.000 2.410 74 F HA 0.394 4.921 4.527 0.000 0.000 0.348 74 F C 1.078 176.878 175.800 -0.001 0.000 1.106 74 F CA -0.511 57.489 58.000 0.000 0.000 1.163 74 F CB 1.500 40.485 39.000 -0.025 0.000 1.129 74 F HN -0.122 nan 8.300 nan 0.000 0.516 75 A N 3.675 126.062 122.820 -0.722 0.000 2.072 75 A HA 0.151 4.471 4.320 0.000 0.000 0.216 75 A C 0.990 178.255 177.584 -0.532 0.000 1.156 75 A CA 1.120 52.858 52.037 -0.499 0.000 0.701 75 A CB -0.639 18.133 19.000 -0.381 0.000 0.816 75 A HN 0.727 nan 8.150 nan 0.000 0.458 76 S N -1.356 113.810 115.700 -0.889 0.000 2.874 76 S HA 0.530 5.000 4.470 0.000 0.000 0.318 76 S C -0.300 174.021 174.600 -0.465 0.000 1.109 76 S CA -0.902 56.992 58.200 -0.511 0.000 0.878 76 S CB 0.363 63.309 63.200 -0.423 0.000 1.307 76 S HN 0.275 nan 8.310 nan 0.000 0.592 77 R N 1.712 121.822 120.500 -0.650 0.000 2.586 77 R HA 0.118 4.458 4.340 0.000 0.000 0.346 77 R C -0.047 174.400 176.300 -3.087 0.000 1.044 77 R CA 0.347 55.306 56.100 -1.902 0.000 1.004 77 R CB -0.598 29.089 30.300 -1.023 0.000 0.968 77 R HN 0.522 nan 8.270 nan 0.000 0.438 78 Q N 0.699 119.795 119.800 -1.172 0.000 2.241 78 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 78 Q C -0.234 176.323 176.000 0.928 0.000 1.014 78 Q CA -0.733 55.230 55.803 0.266 0.000 0.885 78 Q CB 2.545 31.332 28.738 0.082 0.000 1.311 78 Q HN 0.368 nan 8.270 nan 0.000 0.461 79 T N 0.752 115.514 114.554 0.346 0.000 3.237 79 T HA 0.483 4.833 4.350 0.000 0.000 0.319 79 T C -1.639 173.155 174.700 0.156 0.000 1.037 79 T CA -0.518 61.693 62.100 0.185 0.000 1.048 79 T CB 0.401 69.300 68.868 0.052 0.000 1.081 79 T HN 0.417 nan 8.240 nan 0.000 0.455 80 L N 4.455 125.782 121.223 0.173 0.000 2.322 80 L HA 0.742 5.082 4.340 0.000 0.000 0.279 80 L C -0.610 176.406 176.870 0.243 0.000 1.036 80 L CA -1.246 53.752 54.840 0.263 0.000 0.807 80 L CB 1.747 44.049 42.059 0.404 0.000 1.226 80 L HN 0.502 nan 8.230 nan 0.000 0.433 81 L N 3.789 125.174 121.223 0.269 0.000 2.318 81 L HA 0.483 4.823 4.340 0.000 0.000 0.277 81 L C -1.048 175.998 176.870 0.293 0.000 1.008 81 L CA -0.271 54.691 54.840 0.203 0.000 0.846 81 L CB 1.110 43.231 42.059 0.103 0.000 1.220 81 L HN 0.348 nan 8.230 nan 0.000 0.423 82 L N 5.999 127.328 121.223 0.176 0.000 2.281 82 L HA 0.388 4.728 4.340 0.000 0.000 0.285 82 L C -0.379 176.519 176.870 0.045 0.000 1.074 82 L CA 0.241 55.130 54.840 0.081 0.000 0.817 82 L CB 1.147 43.157 42.059 -0.081 0.000 1.168 82 L HN 0.527 nan 8.230 nan 0.000 0.434 83 L N 5.034 126.287 121.223 0.051 0.000 2.259 83 L HA 0.298 4.638 4.340 0.000 0.000 0.288 83 L C -0.238 176.620 176.870 -0.020 0.000 1.051 83 L CA -0.875 53.979 54.840 0.022 0.000 0.824 83 L CB 0.930 43.009 42.059 0.034 0.000 1.206 83 L HN 0.336 nan 8.230 nan 0.000 0.429 84 L N 5.948 127.153 121.223 -0.030 0.000 2.467 84 L HA 0.284 4.624 4.340 0.000 0.000 0.270 84 L C -1.760 175.093 176.870 -0.028 0.000 1.205 84 L CA -1.152 53.657 54.840 -0.051 0.000 0.828 84 L CB -0.189 41.851 42.059 -0.031 0.000 1.101 84 L HN 0.307 nan 8.230 nan 0.000 0.479 85 P HA 0.061 nan 4.420 nan 0.000 0.271 85 P C 0.332 177.629 177.300 -0.006 0.000 1.233 85 P CA -0.201 62.886 63.100 -0.022 0.000 0.789 85 P CB 0.458 32.143 31.700 -0.025 0.000 0.951 86 E N 0.496 120.693 120.200 -0.004 0.000 2.077 86 E HA -0.201 4.149 4.350 0.000 0.000 0.193 86 E C 1.323 177.926 176.600 0.006 0.000 0.989 86 E CA 1.161 57.562 56.400 0.002 0.000 0.800 86 E CB -0.289 29.411 29.700 -0.000 0.000 0.746 86 E HN 0.416 nan 8.360 nan 0.000 0.452 87 N N -0.027 118.676 118.700 0.005 0.000 2.300 87 N HA 0.004 4.744 4.740 0.000 0.000 0.179 87 N C 0.763 176.283 175.510 0.015 0.000 1.016 87 N CA 1.193 54.248 53.050 0.009 0.000 0.876 87 N CB 0.744 39.235 38.487 0.007 0.000 0.979 87 N HN 0.199 nan 8.380 nan 0.000 0.432 88 G N -0.277 108.532 108.800 0.016 0.000 2.347 88 G HA2 0.005 3.965 3.960 0.000 0.000 0.321 88 G HA3 0.005 3.965 3.960 0.000 0.000 0.321 88 G C -3.174 171.743 174.900 0.029 0.000 1.412 88 G CA -1.081 44.038 45.100 0.031 0.000 0.990 88 G HN -0.226 nan 8.290 nan 0.000 0.637 89 P HA 0.120 nan 4.420 nan 0.000 0.261 89 P C -0.009 177.321 177.300 0.051 0.000 1.183 89 P CA 0.107 63.225 63.100 0.031 0.000 0.761 89 P CB 0.351 32.121 31.700 0.116 0.000 0.785 90 N N 2.798 121.509 118.700 0.017 0.000 2.431 90 N HA 0.234 4.974 4.740 0.000 0.000 0.289 90 N C 1.219 176.761 175.510 0.052 0.000 1.277 90 N CA -0.309 52.760 53.050 0.032 0.000 0.972 90 N CB -0.498 37.999 38.487 0.016 0.000 1.143 90 N HN 0.193 nan 8.380 nan 0.000 0.578 91 A N -0.492 122.357 122.820 0.049 0.000 1.892 91 A HA -0.065 4.255 4.320 0.000 0.000 0.218 91 A C 2.190 179.810 177.584 0.060 0.000 1.188 91 A CA 2.738 54.809 52.037 0.058 0.000 0.631 91 A CB -1.591 17.436 19.000 0.044 0.000 0.822 91 A HN 0.858 nan 8.150 nan 0.000 0.447 92 A N -0.316 122.533 122.820 0.048 0.000 1.873 92 A HA -0.024 4.296 4.320 0.000 0.000 0.215 92 A C 2.134 179.740 177.584 0.036 0.000 1.186 92 A CA 1.382 53.451 52.037 0.053 0.000 0.616 92 A CB -0.599 18.439 19.000 0.063 0.000 0.823 92 A HN 0.484 nan 8.150 nan 0.000 0.442 93 I N 0.486 121.054 120.570 -0.004 0.000 2.194 93 I HA -0.323 3.847 4.170 0.000 0.000 0.246 93 I C 1.909 177.959 176.117 -0.112 0.000 1.093 93 I CA 1.272 62.520 61.300 -0.087 0.000 1.355 93 I CB -0.524 37.389 38.000 -0.145 0.000 1.046 93 I HN 0.364 nan 8.210 nan 0.000 0.413 94 N N 0.751 119.465 118.700 0.022 0.000 2.247 94 N HA -0.227 4.513 4.740 0.000 0.000 0.189 94 N C 1.595 177.238 175.510 0.220 0.000 1.009 94 N CA 1.458 54.667 53.050 0.264 0.000 0.872 94 N CB -0.217 38.486 38.487 0.359 0.000 0.980 94 N HN 0.583 nan 8.380 nan 0.000 0.436 95 E N 0.700 120.961 120.200 0.101 0.000 2.060 95 E HA -0.046 4.304 4.350 0.000 0.000 0.189 95 E C 1.896 178.523 176.600 0.044 0.000 0.974 95 E CA 0.422 56.872 56.400 0.082 0.000 0.808 95 E CB -0.049 29.686 29.700 0.058 0.000 0.768 95 E HN 0.406 nan 8.360 nan 0.000 0.453 96 Q N 0.358 120.160 119.800 0.004 0.000 2.170 96 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 96 Q C 2.042 177.990 176.000 -0.086 0.000 0.976 96 Q CA 0.866 56.649 55.803 -0.032 0.000 0.858 96 Q CB 0.024 28.741 28.738 -0.035 0.000 0.907 96 Q HN 0.135 nan 8.270 nan 0.000 0.433 97 L N 0.390 121.532 121.223 -0.136 0.000 2.044 97 L HA -0.145 4.195 4.340 0.000 0.000 0.205 97 L C 2.075 178.999 176.870 0.089 0.000 1.075 97 L CA 1.327 56.077 54.840 -0.150 0.000 0.747 97 L CB -0.868 40.869 42.059 -0.537 0.000 0.903 97 L HN 0.314 nan 8.230 nan 0.000 0.435 98 L N -0.741 120.592 121.223 0.182 0.000 2.042 98 L HA -0.259 4.081 4.340 0.000 0.000 0.210 98 L C 2.209 179.139 176.870 0.100 0.000 1.076 98 L CA 2.093 57.044 54.840 0.185 0.000 0.749 98 L CB -0.812 41.350 42.059 0.171 0.000 0.893 98 L HN 0.338 nan 8.230 nan 0.000 0.432 99 T N 0.366 114.954 114.554 0.058 0.000 2.788 99 T HA -0.173 4.177 4.350 0.000 0.000 0.268 99 T C 2.037 176.758 174.700 0.034 0.000 1.044 99 T CA 1.052 63.174 62.100 0.037 0.000 1.139 99 T CB -0.094 68.778 68.868 0.007 0.000 0.867 99 T HN 0.274 nan 8.240 nan 0.000 0.454 100 L N 0.455 121.685 121.223 0.012 0.000 2.109 100 L HA -0.077 4.263 4.340 0.000 0.000 0.207 100 L C 2.872 179.774 176.870 0.054 0.000 1.086 100 L CA 1.147 55.993 54.840 0.010 0.000 0.760 100 L CB -0.619 41.413 42.059 -0.045 0.000 0.910 100 L HN 0.272 nan 8.230 nan 0.000 0.437 101 T N -0.775 113.826 114.554 0.079 0.000 2.897 101 T HA -0.118 4.232 4.350 0.000 0.000 0.271 101 T C 1.288 176.033 174.700 0.076 0.000 1.084 101 T CA 1.236 63.391 62.100 0.092 0.000 1.123 101 T CB -0.213 68.734 68.868 0.130 0.000 0.865 101 T HN 0.512 nan 8.240 nan 0.000 0.496 102 G N 0.039 108.884 108.800 0.074 0.000 3.383 102 G HA2 0.325 4.285 3.960 0.000 0.000 0.251 102 G HA3 0.325 4.285 3.960 0.000 0.000 0.251 102 G C 0.516 175.467 174.900 0.085 0.000 1.203 102 G CA -0.141 45.002 45.100 0.071 0.000 0.852 102 G HN 0.390 nan 8.290 nan 0.000 0.531 103 L N 0.035 121.319 121.223 0.101 0.000 2.858 103 L HA 0.431 4.771 4.340 0.000 0.000 0.251 103 L C 1.048 178.042 176.870 0.207 0.000 1.149 103 L CA -0.541 54.383 54.840 0.140 0.000 0.955 103 L CB -0.565 41.571 42.059 0.129 0.000 1.289 103 L HN 0.103 nan 8.230 nan 0.000 0.542 104 L N 1.373 122.689 121.223 0.155 0.000 2.467 104 L HA 0.240 4.580 4.340 0.000 0.000 0.270 104 L C 0.300 177.328 176.870 0.263 0.000 1.205 104 L CA 0.257 55.190 54.840 0.155 0.000 0.828 104 L CB 0.245 42.355 42.059 0.085 0.000 1.101 104 L HN 0.393 nan 8.230 nan 0.000 0.479 105 H N -0.272 118.838 119.070 0.067 0.000 2.951 105 H HA 0.058 4.614 4.556 0.000 0.000 0.292 105 H C -0.747 174.631 175.328 0.084 0.000 1.412 105 H CA -0.751 55.336 56.048 0.065 0.000 1.206 105 H CB 0.631 30.429 29.762 0.060 0.000 1.862 105 H HN 0.548 nan 8.280 nan 0.000 0.502 106 D N 0.517 121.001 120.400 0.140 0.000 2.228 106 D HA -0.098 4.542 4.640 0.000 0.000 0.203 106 D C -0.216 176.116 176.300 0.053 0.000 0.988 106 D CA 1.386 55.438 54.000 0.087 0.000 0.864 106 D CB 0.013 40.880 40.800 0.112 0.000 0.928 106 D HN 0.389 nan 8.370 nan 0.000 0.469 107 D N 0.230 120.601 120.400 -0.048 0.000 2.970 107 D HA 0.336 4.976 4.640 0.000 0.000 0.282 107 D C -0.067 176.141 176.300 -0.153 0.000 1.291 107 D CA -0.098 53.887 54.000 -0.026 0.000 0.967 107 D CB 0.421 41.285 40.800 0.106 0.000 1.017 107 D HN 0.060 nan 8.370 nan 0.000 0.512 108 L N 1.131 122.344 121.223 -0.017 0.000 3.630 108 L HA 0.139 4.479 4.340 0.000 0.000 0.241 108 L C -1.633 175.295 176.870 0.096 0.000 0.991 108 L CA -0.262 54.626 54.840 0.080 0.000 1.324 108 L CB 0.690 42.711 42.059 -0.064 0.000 1.874 108 L HN 0.071 nan 8.230 nan 0.000 0.683 109 L N 4.181 125.492 121.223 0.147 0.000 2.360 109 L HA 0.358 4.698 4.340 0.000 0.000 0.276 109 L C -0.488 176.421 176.870 0.064 0.000 1.121 109 L CA -0.301 54.548 54.840 0.015 0.000 0.845 109 L CB 1.317 43.237 42.059 -0.232 0.000 1.143 109 L HN 0.556 nan 8.230 nan 0.000 0.452 110 L N 6.685 127.955 121.223 0.078 0.000 2.322 110 L HA 0.608 4.948 4.340 0.000 0.000 0.279 110 L C -0.813 176.130 176.870 0.122 0.000 1.036 110 L CA 0.047 54.946 54.840 0.098 0.000 0.807 110 L CB 1.436 43.542 42.059 0.080 0.000 1.226 110 L HN 0.421 nan 8.230 nan 0.000 0.433 111 I N 5.479 126.122 120.570 0.122 0.000 2.512 111 I HA 0.418 4.588 4.170 0.000 0.000 0.287 111 I C -1.084 175.099 176.117 0.109 0.000 1.069 111 I CA -0.744 60.633 61.300 0.129 0.000 1.056 111 I CB 2.059 40.114 38.000 0.092 0.000 1.229 111 I HN 0.283 nan 8.210 nan 0.000 0.429 112 V N 6.209 126.192 119.914 0.115 0.000 2.581 112 V HA 0.662 4.782 4.120 0.000 0.000 0.303 112 V C -0.327 175.826 176.094 0.098 0.000 1.041 112 V CA -0.640 61.712 62.300 0.085 0.000 0.907 112 V CB 2.246 34.126 31.823 0.096 0.000 0.994 112 V HN 0.878 nan 8.190 nan 0.000 0.442 113 R N 2.385 122.926 120.500 0.069 0.000 2.548 113 R HA 0.838 5.178 4.340 0.000 0.000 0.280 113 R C -0.541 175.791 176.300 0.055 0.000 1.061 113 R CA -0.120 56.023 56.100 0.071 0.000 0.915 113 R CB 2.061 32.396 30.300 0.058 0.000 1.210 113 R HN 1.015 nan 8.270 nan 0.000 0.442 114 G N 1.625 110.465 108.800 0.066 0.000 2.489 114 G HA2 0.227 4.188 3.960 0.000 0.000 0.305 114 G HA3 0.227 4.188 3.960 0.000 0.000 0.305 114 G C -1.484 173.451 174.900 0.060 0.000 1.311 114 G CA -0.859 44.273 45.100 0.053 0.000 0.813 114 G HN 0.750 nan 8.290 nan 0.000 0.480 115 N N -0.040 118.689 118.700 0.049 0.000 2.322 115 N HA 0.356 5.096 4.740 0.000 0.000 0.270 115 N C 0.294 175.839 175.510 0.059 0.000 1.286 115 N CA -0.466 52.612 53.050 0.046 0.000 0.948 115 N CB 0.196 38.702 38.487 0.031 0.000 1.164 115 N HN 0.854 nan 8.380 nan 0.000 0.551 116 K N -0.142 120.286 120.400 0.047 0.000 2.448 116 K HA 0.131 4.451 4.320 0.000 0.000 0.278 116 K C -0.685 175.935 176.600 0.033 0.000 1.009 116 K CA -0.178 56.135 56.287 0.044 0.000 0.995 116 K CB 0.002 32.521 32.500 0.032 0.000 0.917 116 K HN 0.457 nan 8.250 nan 0.000 0.481 117 L N 2.628 123.864 121.223 0.023 0.000 2.399 117 L HA 0.203 4.543 4.340 0.000 0.000 0.266 117 L C 0.605 177.441 176.870 -0.057 0.000 1.114 117 L CA -0.892 53.945 54.840 -0.006 0.000 0.804 117 L CB 1.476 43.511 42.059 -0.040 0.000 1.146 117 L HN 0.903 nan 8.230 nan 0.000 0.451 118 S N 1.376 117.044 115.700 -0.053 0.000 2.592 118 S HA 0.135 4.605 4.470 0.000 0.000 0.271 118 S C 1.068 175.599 174.600 -0.115 0.000 1.326 118 S CA -0.804 57.359 58.200 -0.062 0.000 1.024 118 S CB 1.142 64.321 63.200 -0.035 0.000 0.921 118 S HN 0.696 nan 8.310 nan 0.000 0.527 119 K N 1.823 122.161 120.400 -0.103 0.000 2.293 119 K HA -0.169 4.151 4.320 0.000 0.000 0.204 119 K C 1.788 178.305 176.600 -0.138 0.000 1.045 119 K CA 1.702 57.913 56.287 -0.127 0.000 0.933 119 K CB -1.581 30.871 32.500 -0.081 0.000 0.736 119 K HN 0.690 nan 8.250 nan 0.000 0.463 120 A N 1.953 124.712 122.820 -0.101 0.000 1.843 120 A HA -0.109 4.211 4.320 0.000 0.000 0.213 120 A C 2.233 179.755 177.584 -0.104 0.000 1.202 120 A CA 0.907 52.895 52.037 -0.081 0.000 0.607 120 A CB -0.506 18.469 19.000 -0.042 0.000 0.847 120 A HN 0.408 nan 8.150 nan 0.000 0.445 121 Q N -0.159 119.588 119.800 -0.089 0.000 2.376 121 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 121 Q C 1.353 177.206 176.000 -0.245 0.000 0.986 121 Q CA 1.402 57.168 55.803 -0.061 0.000 0.886 121 Q CB -0.168 28.577 28.738 0.011 0.000 0.927 121 Q HN 0.725 nan 8.270 nan 0.000 0.457 122 E N -0.126 119.817 120.200 -0.428 0.000 2.481 122 E HA -0.029 4.321 4.350 0.000 0.000 0.195 122 E C 0.995 177.265 176.600 -0.551 0.000 1.047 122 E CA -0.063 55.801 56.400 -0.892 0.000 0.867 122 E CB 0.285 29.439 29.700 -0.910 0.000 0.858 122 E HN 0.350 nan 8.360 nan 0.000 0.513 123 N N 0.865 119.405 118.700 -0.265 0.000 2.409 123 N HA 0.023 4.763 4.740 0.000 0.000 0.174 123 N C 0.343 175.799 175.510 -0.090 0.000 1.037 123 N CA 0.216 53.191 53.050 -0.125 0.000 0.898 123 N CB 0.084 38.523 38.487 -0.080 0.000 1.010 123 N HN -0.003 nan 8.380 nan 0.000 0.445 124 A N 1.286 124.035 122.820 -0.119 0.000 2.583 124 A HA 0.212 4.532 4.320 0.000 0.000 0.249 124 A C 1.676 179.214 177.584 -0.077 0.000 1.035 124 A CA 0.591 52.593 52.037 -0.059 0.000 0.777 124 A CB -0.134 18.881 19.000 0.025 0.000 0.942 124 A HN 0.358 nan 8.150 nan 0.000 0.516 125 A N 4.586 127.426 122.820 0.033 0.000 1.957 125 A HA -0.294 4.026 4.320 0.000 0.000 0.224 125 A C 1.982 179.612 177.584 0.076 0.000 1.287 125 A CA 2.518 54.590 52.037 0.058 0.000 0.682 125 A CB -1.392 17.667 19.000 0.098 0.000 0.833 125 A HN 1.578 nan 8.150 nan 0.000 0.482 126 W N -1.429 119.914 121.300 0.071 0.000 2.355 126 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 126 W C 1.988 178.554 176.519 0.078 0.000 1.206 126 W CA 1.297 58.679 57.345 0.061 0.000 1.284 126 W CB -1.342 28.153 29.460 0.058 0.000 1.145 126 W HN 0.348 nan 8.180 nan 0.000 0.502 127 F N 3.756 122.957 119.950 -1.249 0.000 2.102 127 F HA -0.219 4.308 4.527 0.000 0.000 0.298 127 F C 2.880 178.380 175.800 -0.500 0.000 1.105 127 F CA 3.672 60.930 58.000 -1.236 0.000 1.239 127 F CB -0.650 37.532 39.000 -1.363 0.000 0.991 127 F HN -0.071 nan 8.300 nan 0.000 0.474 128 T N -1.495 112.962 114.554 -0.162 0.000 3.007 128 T HA -0.000 4.350 4.350 0.000 0.000 0.270 128 T C 2.011 176.627 174.700 -0.141 0.000 1.107 128 T CA 0.716 62.751 62.100 -0.109 0.000 1.118 128 T CB -0.849 68.008 68.868 -0.018 0.000 0.889 128 T HN 0.294 nan 8.240 nan 0.000 0.506 129 A N 1.777 124.526 122.820 -0.118 0.000 1.930 129 A HA 0.253 4.573 4.320 0.000 0.000 0.217 129 A C 2.242 179.766 177.584 -0.101 0.000 1.175 129 A CA 0.987 52.986 52.037 -0.064 0.000 0.627 129 A CB -0.651 18.356 19.000 0.011 0.000 0.815 129 A HN 0.552 nan 8.150 nan 0.000 0.443 130 L N -0.792 120.327 121.223 -0.174 0.000 2.446 130 L HA 0.105 4.445 4.340 0.000 0.000 0.219 130 L C 2.491 179.199 176.870 -0.270 0.000 1.116 130 L CA 0.491 55.217 54.840 -0.191 0.000 0.844 130 L CB -0.343 41.605 42.059 -0.186 0.000 0.970 130 L HN 0.324 nan 8.230 nan 0.000 0.457 131 A N 0.481 123.094 122.820 -0.345 0.000 2.298 131 A HA -0.223 4.097 4.320 0.000 0.000 0.215 131 A C 1.911 179.384 177.584 -0.185 0.000 1.193 131 A CA 1.889 53.737 52.037 -0.316 0.000 0.697 131 A CB -0.539 18.302 19.000 -0.265 0.000 0.774 131 A HN 0.521 nan 8.150 nan 0.000 0.492 132 N N -1.874 116.737 118.700 -0.149 0.000 2.218 132 N HA 0.092 4.832 4.740 0.000 0.000 0.224 132 N C 1.442 176.890 175.510 -0.102 0.000 1.248 132 N CA 0.267 53.255 53.050 -0.104 0.000 0.875 132 N CB 0.091 38.535 38.487 -0.073 0.000 1.165 132 N HN 0.416 nan 8.380 nan 0.000 0.485 133 R N 0.134 120.565 120.500 -0.115 0.000 2.128 133 R HA 0.177 4.517 4.340 0.000 0.000 0.211 133 R C 0.684 176.887 176.300 -0.161 0.000 1.067 133 R CA 0.539 56.574 56.100 -0.108 0.000 1.010 133 R CB 0.175 30.426 30.300 -0.081 0.000 0.922 133 R HN 0.219 nan 8.270 nan 0.000 0.457 134 S N -0.627 114.951 115.700 -0.204 0.000 2.713 134 S HA 0.438 4.908 4.470 0.000 0.000 0.277 134 S C -0.052 174.369 174.600 -0.298 0.000 1.168 134 S CA -0.802 57.228 58.200 -0.283 0.000 0.994 134 S CB 1.910 64.957 63.200 -0.254 0.000 1.054 134 S HN -0.111 nan 8.310 nan 0.000 0.555 135 V N 1.369 121.054 119.914 -0.382 0.000 2.588 135 V HA 0.496 4.616 4.120 0.000 0.000 0.304 135 V C -0.623 175.392 176.094 -0.132 0.000 1.042 135 V CA -0.627 61.511 62.300 -0.271 0.000 0.877 135 V CB 1.593 33.203 31.823 -0.354 0.000 0.996 135 V HN 0.951 nan 8.190 nan 0.000 0.425 136 Q N 3.267 123.035 119.800 -0.054 0.000 2.333 136 Q HA 0.637 4.977 4.340 0.000 0.000 0.265 136 Q C -1.740 174.285 176.000 0.042 0.000 0.989 136 Q CA -0.453 55.362 55.803 0.020 0.000 0.842 136 Q CB 2.048 30.808 28.738 0.037 0.000 1.262 136 Q HN 0.594 nan 8.270 nan 0.000 0.451 137 V N 3.834 123.800 119.914 0.088 0.000 2.347 137 V HA 0.240 4.360 4.120 0.000 0.000 0.280 137 V C -0.082 176.066 176.094 0.089 0.000 1.021 137 V CA -0.586 61.767 62.300 0.088 0.000 0.847 137 V CB 1.510 33.406 31.823 0.121 0.000 0.990 137 V HN 0.798 nan 8.190 nan 0.000 0.444 138 T N 4.558 119.155 114.554 0.073 0.000 2.848 138 T HA 0.110 4.460 4.350 0.000 0.000 0.283 138 T C 0.170 174.956 174.700 0.144 0.000 0.919 138 T CA -0.076 62.084 62.100 0.100 0.000 1.071 138 T CB -0.392 68.528 68.868 0.088 0.000 0.912 138 T HN 0.731 nan 8.240 nan 0.000 0.570 139 C N 5.843 125.207 119.300 0.105 0.000 2.168 139 C HA 0.448 4.908 4.460 0.000 0.000 0.333 139 C C 0.380 175.403 174.990 0.054 0.000 1.106 139 C CA -0.955 58.114 59.018 0.085 0.000 1.574 139 C CB -1.096 26.685 27.740 0.068 0.000 2.055 139 C HN 0.670 nan 8.230 nan 0.000 0.473 140 Q N 1.321 121.146 119.800 0.041 0.000 2.372 140 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 140 Q C -0.290 175.675 176.000 -0.058 0.000 1.078 140 Q CA -0.187 55.620 55.803 0.006 0.000 0.806 140 Q CB 2.326 31.083 28.738 0.033 0.000 1.332 140 Q HN 0.622 nan 8.270 nan 0.000 0.435 141 T N 3.256 117.757 114.554 -0.088 0.000 2.946 141 T HA 0.139 4.489 4.350 0.000 0.000 0.311 141 T C -2.109 172.488 174.700 -0.172 0.000 1.063 141 T CA -0.481 61.520 62.100 -0.164 0.000 1.139 141 T CB -0.049 68.739 68.868 -0.133 0.000 0.994 141 T HN 0.157 nan 8.240 nan 0.000 0.547 142 P HA 0.181 nan 4.420 nan 0.000 0.267 142 P C -0.209 177.006 177.300 -0.141 0.000 1.205 142 P CA -0.186 62.789 63.100 -0.208 0.000 0.765 142 P CB 0.471 31.999 31.700 -0.286 0.000 0.828 143 E N 1.732 121.873 120.200 -0.098 0.000 2.392 143 E HA 0.068 4.418 4.350 0.000 0.000 0.256 143 E C 1.183 177.723 176.600 -0.100 0.000 1.145 143 E CA -0.300 56.048 56.400 -0.086 0.000 0.929 143 E CB 0.087 29.749 29.700 -0.063 0.000 0.998 143 E HN 0.337 nan 8.360 nan 0.000 0.442 144 Q N 0.459 120.190 119.800 -0.115 0.000 2.197 144 Q HA -0.319 4.021 4.340 0.000 0.000 0.211 144 Q C 1.800 177.717 176.000 -0.138 0.000 0.993 144 Q CA 2.126 57.839 55.803 -0.149 0.000 0.883 144 Q CB -0.389 28.240 28.738 -0.182 0.000 0.916 144 Q HN 0.673 nan 8.270 nan 0.000 0.418 145 A N 0.153 122.907 122.820 -0.110 0.000 1.930 145 A HA -0.104 4.216 4.320 0.000 0.000 0.215 145 A C 1.801 179.351 177.584 -0.057 0.000 1.176 145 A CA 0.844 52.829 52.037 -0.085 0.000 0.632 145 A CB 0.141 19.100 19.000 -0.069 0.000 0.819 145 A HN 0.159 nan 8.150 nan 0.000 0.445 146 Q N -0.927 118.842 119.800 -0.051 0.000 2.319 146 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 146 Q C 1.612 177.622 176.000 0.017 0.000 0.896 146 Q CA 0.063 55.855 55.803 -0.020 0.000 0.942 146 Q CB -0.045 28.674 28.738 -0.031 0.000 1.083 146 Q HN 0.552 nan 8.270 nan 0.000 0.510 147 L N 1.840 123.048 121.223 -0.025 0.000 2.017 147 L HA -0.046 4.294 4.340 0.000 0.000 0.208 147 L C -0.972 175.951 176.870 0.088 0.000 1.073 147 L CA 2.042 56.879 54.840 -0.005 0.000 0.745 147 L CB -1.255 40.758 42.059 -0.076 0.000 0.894 147 L HN 0.030 nan 8.230 nan 0.000 0.432 148 P HA -0.136 nan 4.420 nan 0.000 0.216 148 P C 1.431 178.772 177.300 0.068 0.000 1.153 148 P CA 1.087 64.211 63.100 0.041 0.000 0.848 148 P CB -0.049 31.646 31.700 -0.007 0.000 0.787 149 R N -1.060 119.475 120.500 0.057 0.000 2.105 149 R HA -0.162 4.178 4.340 0.000 0.000 0.239 149 R C 2.029 178.385 176.300 0.092 0.000 1.135 149 R CA 1.567 57.697 56.100 0.050 0.000 0.967 149 R CB -1.683 28.633 30.300 0.027 0.000 0.861 149 R HN 0.228 nan 8.270 nan 0.000 0.442 150 W N -0.509 120.757 121.300 -0.057 0.000 2.381 150 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 150 W C 1.700 178.197 176.519 -0.036 0.000 1.205 150 W CA 1.380 58.694 57.345 -0.052 0.000 1.285 150 W CB -0.173 29.254 29.460 -0.054 0.000 1.133 150 W HN -0.097 nan 8.180 nan 0.000 0.521 151 V N 1.272 121.329 119.914 0.238 0.000 2.407 151 V HA -0.283 3.837 4.120 0.000 0.000 0.248 151 V C 2.441 178.485 176.094 -0.085 0.000 1.055 151 V CA 2.064 64.401 62.300 0.062 0.000 1.049 151 V CB -1.580 30.339 31.823 0.160 0.000 0.662 151 V HN 0.326 nan 8.190 nan 0.000 0.455 152 A N -0.235 122.560 122.820 -0.041 0.000 1.930 152 A HA -0.005 4.315 4.320 0.000 0.000 0.217 152 A C 2.389 179.906 177.584 -0.110 0.000 1.175 152 A CA 1.807 53.809 52.037 -0.058 0.000 0.627 152 A CB -0.577 18.407 19.000 -0.026 0.000 0.815 152 A HN 0.538 nan 8.150 nan 0.000 0.443 153 A N -0.117 122.610 122.820 -0.155 0.000 1.872 153 A HA -0.082 4.238 4.320 0.000 0.000 0.214 153 A C 2.179 179.600 177.584 -0.273 0.000 1.187 153 A CA 1.918 53.842 52.037 -0.190 0.000 0.614 153 A CB -0.428 18.459 19.000 -0.189 0.000 0.826 153 A HN 0.421 nan 8.150 nan 0.000 0.442 154 R N 0.259 120.479 120.500 -0.466 0.000 2.096 154 R HA -0.008 4.332 4.340 0.000 0.000 0.235 154 R C 2.061 178.183 176.300 -0.298 0.000 1.127 154 R CA 1.909 57.697 56.100 -0.521 0.000 0.968 154 R CB -0.810 28.908 30.300 -0.970 0.000 0.861 154 R HN 0.400 nan 8.270 nan 0.000 0.440 155 A N 0.267 122.950 122.820 -0.227 0.000 1.897 155 A HA -0.106 4.214 4.320 0.000 0.000 0.215 155 A C 2.090 179.615 177.584 -0.098 0.000 1.181 155 A CA 1.538 53.499 52.037 -0.128 0.000 0.620 155 A CB -0.471 18.480 19.000 -0.081 0.000 0.821 155 A HN 0.373 nan 8.150 nan 0.000 0.443 156 K N 0.270 120.609 120.400 -0.101 0.000 2.209 156 K HA -0.200 4.120 4.320 0.000 0.000 0.204 156 K C 2.170 178.727 176.600 -0.071 0.000 1.048 156 K CA 1.606 57.849 56.287 -0.073 0.000 0.940 156 K CB -0.157 32.304 32.500 -0.064 0.000 0.729 156 K HN 0.784 nan 8.250 nan 0.000 0.451 157 Q N -0.203 119.540 119.800 -0.095 0.000 2.389 157 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 157 Q C 1.326 177.286 176.000 -0.068 0.000 0.944 157 Q CA 0.623 56.378 55.803 -0.079 0.000 0.908 157 Q CB 0.038 28.721 28.738 -0.093 0.000 1.002 157 Q HN 0.302 nan 8.270 nan 0.000 0.493 158 L N 1.315 122.494 121.223 -0.074 0.000 2.627 158 L HA 0.101 4.441 4.340 0.000 0.000 0.232 158 L C -0.032 176.818 176.870 -0.034 0.000 1.150 158 L CA -0.287 54.520 54.840 -0.054 0.000 0.917 158 L CB -0.268 41.755 42.059 -0.059 0.000 1.104 158 L HN 0.320 nan 8.230 nan 0.000 0.445 159 N N 1.025 119.705 118.700 -0.034 0.000 2.727 159 N HA -0.194 4.546 4.740 0.000 0.000 0.251 159 N C -1.262 174.241 175.510 -0.012 0.000 1.040 159 N CA 0.454 53.492 53.050 -0.021 0.000 0.712 159 N CB -0.860 37.619 38.487 -0.014 0.000 0.912 159 N HN 0.039 nan 8.380 nan 0.000 0.545 160 L N 1.043 122.255 121.223 -0.019 0.000 2.365 160 L HA 0.422 4.762 4.340 0.000 0.000 0.273 160 L C 0.383 177.245 176.870 -0.013 0.000 1.000 160 L CA -0.469 54.366 54.840 -0.008 0.000 0.819 160 L CB 1.731 43.786 42.059 -0.008 0.000 1.284 160 L HN 0.139 nan 8.230 nan 0.000 0.418 161 E N 4.309 124.504 120.200 -0.007 0.000 2.026 161 E HA 0.230 4.580 4.350 0.000 0.000 0.253 161 E C -0.510 176.080 176.600 -0.016 0.000 1.056 161 E CA -0.127 56.265 56.400 -0.014 0.000 0.927 161 E CB 0.651 30.342 29.700 -0.015 0.000 1.172 161 E HN 0.368 nan 8.360 nan 0.000 0.445 162 L N 3.402 124.617 121.223 -0.015 0.000 2.295 162 L HA 0.144 4.484 4.340 0.000 0.000 0.288 162 L C -0.340 176.523 176.870 -0.011 0.000 1.079 162 L CA -0.656 54.179 54.840 -0.010 0.000 0.830 162 L CB 0.285 42.342 42.059 -0.003 0.000 1.200 162 L HN 0.329 nan 8.230 nan 0.000 0.438 163 D N 2.817 123.206 120.400 -0.018 0.000 2.419 163 D HA -0.072 4.568 4.640 0.000 0.000 0.236 163 D C 0.824 177.123 176.300 -0.001 0.000 1.165 163 D CA 0.216 54.206 54.000 -0.016 0.000 0.882 163 D CB 0.849 41.632 40.800 -0.029 0.000 1.201 163 D HN 0.518 nan 8.370 nan 0.000 0.443 164 D N 0.621 121.022 120.400 0.001 0.000 2.117 164 D HA -0.124 4.516 4.640 0.000 0.000 0.197 164 D C 1.791 178.106 176.300 0.024 0.000 0.987 164 D CA 1.544 55.550 54.000 0.011 0.000 0.829 164 D CB 0.018 40.823 40.800 0.008 0.000 0.961 164 D HN 0.400 nan 8.370 nan 0.000 0.460 165 A N 1.058 123.890 122.820 0.019 0.000 1.873 165 A HA 0.024 4.344 4.320 0.000 0.000 0.215 165 A C 2.290 179.901 177.584 0.044 0.000 1.186 165 A CA 1.809 53.865 52.037 0.031 0.000 0.616 165 A CB -1.034 17.974 19.000 0.014 0.000 0.823 165 A HN 0.231 nan 8.150 nan 0.000 0.442 166 A N 0.565 123.399 122.820 0.025 0.000 1.892 166 A HA -0.286 4.034 4.320 0.000 0.000 0.218 166 A C 2.083 179.705 177.584 0.063 0.000 1.188 166 A CA 2.161 54.217 52.037 0.032 0.000 0.631 166 A CB -0.819 18.182 19.000 0.002 0.000 0.822 166 A HN 0.591 nan 8.150 nan 0.000 0.447 167 N N -0.105 118.627 118.700 0.053 0.000 2.094 167 N HA -0.222 4.518 4.740 0.000 0.000 0.191 167 N C 1.870 177.430 175.510 0.083 0.000 1.023 167 N CA 2.180 55.269 53.050 0.064 0.000 0.857 167 N CB -0.421 38.090 38.487 0.040 0.000 1.013 167 N HN 0.700 nan 8.380 nan 0.000 0.426 168 Q N -0.288 119.566 119.800 0.089 0.000 2.119 168 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 168 Q C 2.198 178.330 176.000 0.220 0.000 0.972 168 Q CA 1.246 57.128 55.803 0.132 0.000 0.847 168 Q CB 0.068 28.914 28.738 0.180 0.000 0.903 168 Q HN 0.220 nan 8.270 nan 0.000 0.433 169 V N 1.336 121.358 119.914 0.181 0.000 2.287 169 V HA -0.280 3.840 4.120 0.000 0.000 0.248 169 V C 2.249 178.454 176.094 0.186 0.000 1.053 169 V CA 1.601 64.010 62.300 0.181 0.000 1.027 169 V CB -0.559 31.327 31.823 0.104 0.000 0.646 169 V HN 0.359 nan 8.190 nan 0.000 0.447 170 L N -0.735 120.595 121.223 0.179 0.000 2.079 170 L HA -0.250 4.090 4.340 0.000 0.000 0.210 170 L C 2.552 179.587 176.870 0.275 0.000 1.081 170 L CA 1.656 56.649 54.840 0.256 0.000 0.752 170 L CB -0.558 41.649 42.059 0.247 0.000 0.896 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 C N -1.737 117.661 119.300 0.163 0.000 2.466 171 C HA -0.157 4.303 4.460 0.000 0.000 0.278 171 C C 2.525 177.510 174.990 -0.009 0.000 1.288 171 C CA 0.023 59.072 59.018 0.052 0.000 1.722 171 C CB -0.906 26.777 27.740 -0.095 0.000 2.017 171 C HN 0.438 nan 8.230 nan 0.000 0.488 172 Y N -0.115 120.232 120.300 0.079 0.000 2.421 172 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 172 Y C 1.707 177.663 175.900 0.093 0.000 1.136 172 Y CA 0.588 58.722 58.100 0.056 0.000 1.255 172 Y CB -0.311 38.191 38.460 0.070 0.000 0.991 172 Y HN 0.324 nan 8.280 nan 0.000 0.552 173 C N -0.217 119.216 119.300 0.221 0.000 2.366 173 C HA 0.287 4.747 4.460 0.000 0.000 0.345 173 C C 0.076 175.091 174.990 0.042 0.000 1.209 173 C CA -0.781 58.267 59.018 0.051 0.000 2.050 173 C CB -1.104 26.479 27.740 -0.262 0.000 2.359 173 C HN 0.682 nan 8.230 nan 0.000 0.527 174 Y N 0.908 121.341 120.300 0.223 0.000 3.825 174 Y HA -0.193 4.357 4.550 0.000 0.000 0.221 174 Y C 0.674 176.642 175.900 0.113 0.000 1.195 174 Y CA 0.998 59.216 58.100 0.197 0.000 1.699 174 Y CB -2.117 36.455 38.460 0.186 0.000 1.531 174 Y HN 0.834 nan 8.280 nan 0.000 0.640 175 E N 1.360 121.681 120.200 0.201 0.000 2.491 175 E HA 0.242 4.592 4.350 0.000 0.000 0.250 175 E C 1.446 178.095 176.600 0.083 0.000 1.061 175 E CA 1.086 57.545 56.400 0.099 0.000 0.942 175 E CB -0.148 29.578 29.700 0.043 0.000 0.957 175 E HN 0.654 nan 8.360 nan 0.000 0.480 176 G N 4.462 113.279 108.800 0.028 0.000 2.213 176 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 176 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 176 G C 0.349 175.230 174.900 -0.033 0.000 0.991 176 G CA 0.148 45.234 45.100 -0.023 0.000 0.629 176 G HN 0.595 nan 8.290 nan 0.000 0.517 177 N N 1.555 120.275 118.700 0.032 0.000 2.868 177 N HA 0.411 5.151 4.740 0.000 0.000 0.252 177 N C 1.813 177.304 175.510 -0.032 0.000 1.130 177 N CA -0.341 52.717 53.050 0.014 0.000 1.026 177 N CB -0.183 38.353 38.487 0.083 0.000 1.335 177 N HN 0.319 nan 8.380 nan 0.000 0.516 178 L N 1.221 122.368 121.223 -0.126 0.000 2.189 178 L HA -0.205 4.135 4.340 0.000 0.000 0.214 178 L C 1.899 178.793 176.870 0.041 0.000 1.097 178 L CA 0.758 55.502 54.840 -0.159 0.000 0.764 178 L CB -0.371 41.370 42.059 -0.530 0.000 0.900 178 L HN 0.435 nan 8.230 nan 0.000 0.436 179 L N 0.350 121.573 121.223 -0.000 0.000 2.093 179 L HA -0.105 4.235 4.340 0.000 0.000 0.208 179 L C 2.624 179.467 176.870 -0.044 0.000 1.085 179 L CA 1.924 56.770 54.840 0.011 0.000 0.755 179 L CB -0.608 41.446 42.059 -0.008 0.000 0.904 179 L HN 0.110 nan 8.230 nan 0.000 0.435 180 A N -0.328 122.429 122.820 -0.105 0.000 1.873 180 A HA -0.117 4.203 4.320 0.000 0.000 0.215 180 A C 2.204 179.515 177.584 -0.455 0.000 1.186 180 A CA 1.812 53.669 52.037 -0.299 0.000 0.616 180 A CB -0.901 17.919 19.000 -0.301 0.000 0.823 180 A HN 0.497 nan 8.150 nan 0.000 0.442 181 L N -0.802 120.270 121.223 -0.251 0.000 2.191 181 L HA -0.179 4.161 4.340 0.000 0.000 0.212 181 L C 2.952 179.813 176.870 -0.015 0.000 1.103 181 L CA 0.975 55.754 54.840 -0.103 0.000 0.769 181 L CB -0.570 41.604 42.059 0.192 0.000 0.908 181 L HN 0.446 nan 8.230 nan 0.000 0.438 182 A N -0.779 122.064 122.820 0.038 0.000 1.898 182 A HA -0.128 4.192 4.320 0.000 0.000 0.214 182 A C 2.307 179.864 177.584 -0.045 0.000 1.183 182 A CA 0.745 52.789 52.037 0.011 0.000 0.622 182 A CB -0.237 18.807 19.000 0.073 0.000 0.824 182 A HN 0.324 nan 8.150 nan 0.000 0.444 183 Q N -0.200 119.555 119.800 -0.075 0.000 2.020 183 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 183 Q C 2.499 178.450 176.000 -0.082 0.000 0.982 183 Q CA 1.703 57.458 55.803 -0.080 0.000 0.838 183 Q CB -0.758 27.916 28.738 -0.106 0.000 0.899 183 Q HN 0.620 nan 8.270 nan 0.000 0.423 184 A N 1.177 123.909 122.820 -0.147 0.000 1.892 184 A HA -0.198 4.122 4.320 0.000 0.000 0.218 184 A C 2.281 179.865 177.584 0.001 0.000 1.188 184 A CA 1.492 53.480 52.037 -0.082 0.000 0.631 184 A CB -0.896 17.988 19.000 -0.193 0.000 0.822 184 A HN 0.321 nan 8.150 nan 0.000 0.447 185 L N -1.295 119.919 121.223 -0.015 0.000 2.083 185 L HA -0.199 4.141 4.340 0.000 0.000 0.209 185 L C 2.603 179.478 176.870 0.008 0.000 1.083 185 L CA 1.703 56.549 54.840 0.009 0.000 0.752 185 L CB -0.451 41.594 42.059 -0.023 0.000 0.899 185 L HN 0.455 nan 8.230 nan 0.000 0.433 186 E N -0.469 119.723 120.200 -0.014 0.000 2.107 186 E HA -0.151 4.199 4.350 0.000 0.000 0.191 186 E C 2.367 178.963 176.600 -0.007 0.000 0.982 186 E CA 0.710 57.102 56.400 -0.014 0.000 0.809 186 E CB 0.114 29.798 29.700 -0.026 0.000 0.756 186 E HN 0.304 nan 8.360 nan 0.000 0.459 187 R N 0.255 120.751 120.500 -0.006 0.000 2.066 187 R HA -0.056 4.284 4.340 0.000 0.000 0.232 187 R C 2.403 178.707 176.300 0.007 0.000 1.131 187 R CA 0.893 56.988 56.100 -0.008 0.000 0.955 187 R CB -0.365 29.933 30.300 -0.004 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N 0.500 121.759 121.223 0.061 0.000 2.263 188 L HA -0.211 4.129 4.340 0.000 0.000 0.216 188 L C 2.528 179.485 176.870 0.146 0.000 1.111 188 L CA 1.121 56.048 54.840 0.145 0.000 0.773 188 L CB -0.335 41.840 42.059 0.192 0.000 0.906 188 L HN 0.251 nan 8.230 nan 0.000 0.439 189 S N -0.489 115.255 115.700 0.074 0.000 2.446 189 S HA -0.003 4.467 4.470 0.000 0.000 0.225 189 S C 1.870 176.482 174.600 0.020 0.000 1.016 189 S CA 0.364 58.601 58.200 0.063 0.000 0.943 189 S CB 0.088 63.306 63.200 0.031 0.000 0.786 189 S HN 0.348 nan 8.310 nan 0.000 0.508 190 L N 0.800 122.010 121.223 -0.023 0.000 2.131 190 L HA 0.070 4.410 4.340 0.000 0.000 0.206 190 L C 2.364 179.152 176.870 -0.136 0.000 1.087 190 L CA 0.694 55.496 54.840 -0.063 0.000 0.767 190 L CB -0.433 41.587 42.059 -0.066 0.000 0.917 190 L HN 0.313 nan 8.230 nan 0.000 0.441 191 L N -1.403 119.689 121.223 -0.219 0.000 1.989 191 L HA -0.183 4.157 4.340 0.000 0.000 0.211 191 L C 0.582 177.038 176.870 -0.691 0.000 1.071 191 L CA 1.225 55.734 54.840 -0.552 0.000 0.749 191 L CB -0.258 41.322 42.059 -0.797 0.000 0.890 191 L HN 0.346 nan 8.230 nan 0.000 0.431 192 W N -0.149 121.153 121.300 0.003 0.000 2.406 192 W HA 0.290 4.950 4.660 0.000 0.000 0.308 192 W C -1.876 174.642 176.519 -0.001 0.000 0.965 192 W CA -1.936 55.410 57.345 0.002 0.000 1.589 192 W CB 0.081 29.543 29.460 0.004 0.000 1.417 192 W HN -0.005 nan 8.180 nan 0.000 0.415 193 P HA -0.228 nan 4.420 nan 0.000 0.218 193 P C 1.588 178.941 177.300 0.089 0.000 1.146 193 P CA 1.646 64.784 63.100 0.064 0.000 0.813 193 P CB 0.347 32.064 31.700 0.028 0.000 0.778 194 D N -0.841 119.641 120.400 0.136 0.000 2.154 194 D HA -0.210 4.430 4.640 0.000 0.000 0.190 194 D C 1.799 178.150 176.300 0.084 0.000 1.003 194 D CA 2.490 56.559 54.000 0.115 0.000 0.849 194 D CB -0.641 40.255 40.800 0.159 0.000 0.942 194 D HN 0.240 nan 8.370 nan 0.000 0.446 195 G N -0.264 108.600 108.800 0.106 0.000 2.339 195 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 195 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 195 G C 0.252 175.179 174.900 0.045 0.000 1.015 195 G CA 0.244 45.384 45.100 0.067 0.000 0.635 195 G HN 0.416 nan 8.290 nan 0.000 0.499 196 K N 1.745 122.161 120.400 0.026 0.000 2.095 196 K HA 0.349 4.669 4.320 0.000 0.000 0.258 196 K C 0.321 176.870 176.600 -0.085 0.000 1.120 196 K CA -0.081 56.189 56.287 -0.028 0.000 1.026 196 K CB 0.013 32.487 32.500 -0.044 0.000 1.256 196 K HN 0.307 nan 8.250 nan 0.000 0.360 197 L N 4.123 125.311 121.223 -0.059 0.000 2.384 197 L HA 0.052 4.392 4.340 0.000 0.000 0.258 197 L C 0.343 177.139 176.870 -0.125 0.000 1.266 197 L CA -0.146 54.639 54.840 -0.092 0.000 1.162 197 L CB -0.685 41.368 42.059 -0.009 0.000 1.375 197 L HN 0.515 nan 8.230 nan 0.000 0.420 198 T N -0.314 114.118 114.554 -0.204 0.000 2.849 198 T HA 0.101 4.451 4.350 0.000 0.000 0.284 198 T C 1.138 175.743 174.700 -0.158 0.000 1.004 198 T CA -0.764 61.239 62.100 -0.162 0.000 1.021 198 T CB 2.043 70.804 68.868 -0.178 0.000 1.013 198 T HN 0.334 nan 8.240 nan 0.000 0.527 199 L N 2.015 123.178 121.223 -0.100 0.000 2.012 199 L HA 0.035 4.375 4.340 0.000 0.000 0.210 199 L C -0.963 175.851 176.870 -0.094 0.000 1.073 199 L CA 2.004 56.802 54.840 -0.071 0.000 0.748 199 L CB -1.570 40.465 42.059 -0.040 0.000 0.891 199 L HN 0.464 nan 8.230 nan 0.000 0.431 200 P HA -0.164 nan 4.420 nan 0.000 0.214 200 P C 1.534 178.731 177.300 -0.171 0.000 1.163 200 P CA 1.761 64.793 63.100 -0.112 0.000 0.883 200 P CB -0.071 31.563 31.700 -0.110 0.000 0.788 201 R N -0.620 119.668 120.500 -0.353 0.000 2.082 201 R HA -0.110 4.230 4.340 0.000 0.000 0.234 201 R C 2.155 178.199 176.300 -0.427 0.000 1.136 201 R CA 1.594 57.259 56.100 -0.725 0.000 0.935 201 R CB -1.469 27.993 30.300 -1.397 0.000 0.842 201 R HN 0.071 nan 8.270 nan 0.000 0.430 202 V N 1.101 120.865 119.914 -0.250 0.000 2.407 202 V HA -0.248 3.872 4.120 0.000 0.000 0.248 202 V C 2.259 178.383 176.094 0.050 0.000 1.055 202 V CA 1.860 64.157 62.300 -0.004 0.000 1.049 202 V CB -0.508 31.324 31.823 0.016 0.000 0.662 202 V HN 0.401 nan 8.190 nan 0.000 0.455 203 E N -0.292 119.908 120.200 0.000 0.000 2.077 203 E HA -0.299 4.051 4.350 0.000 0.000 0.193 203 E C 2.338 178.963 176.600 0.042 0.000 0.989 203 E CA 1.584 57.994 56.400 0.017 0.000 0.800 203 E CB -0.081 29.616 29.700 -0.004 0.000 0.746 203 E HN 0.683 nan 8.360 nan 0.000 0.452 204 Q N -0.071 119.766 119.800 0.063 0.000 2.050 204 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 204 Q C 2.036 178.125 176.000 0.149 0.000 0.980 204 Q CA 1.607 57.475 55.803 0.108 0.000 0.840 204 Q CB -0.176 28.652 28.738 0.152 0.000 0.898 204 Q HN 0.295 nan 8.270 nan 0.000 0.424 205 A N -0.198 122.772 122.820 0.250 0.000 1.969 205 A HA -0.085 4.235 4.320 0.000 0.000 0.218 205 A C 2.117 179.782 177.584 0.135 0.000 1.169 205 A CA 1.311 53.486 52.037 0.231 0.000 0.635 205 A CB -0.359 18.867 19.000 0.377 0.000 0.810 205 A HN 0.311 nan 8.150 nan 0.000 0.445 206 V N 0.826 120.805 119.914 0.107 0.000 2.407 206 V HA -0.182 3.938 4.120 0.000 0.000 0.245 206 V C 2.130 178.187 176.094 -0.063 0.000 1.041 206 V CA 1.880 64.204 62.300 0.041 0.000 1.040 206 V CB -0.816 31.017 31.823 0.017 0.000 0.671 206 V HN 0.549 nan 8.190 nan 0.000 0.455 207 N N 0.324 118.988 118.700 -0.060 0.000 2.216 207 N HA -0.139 4.601 4.740 0.000 0.000 0.183 207 N C 1.569 177.034 175.510 -0.076 0.000 1.017 207 N CA 1.528 54.506 53.050 -0.120 0.000 0.861 207 N CB -0.293 38.161 38.487 -0.055 0.000 0.986 207 N HN 0.514 nan 8.380 nan 0.000 0.428 208 D N 0.815 121.213 120.400 -0.004 0.000 2.144 208 D HA 0.004 4.644 4.640 0.000 0.000 0.199 208 D C 1.873 178.177 176.300 0.007 0.000 0.984 208 D CA 1.125 55.135 54.000 0.016 0.000 0.834 208 D CB -0.004 40.822 40.800 0.044 0.000 0.955 208 D HN 0.242 nan 8.370 nan 0.000 0.465 209 A N 0.806 123.633 122.820 0.012 0.000 1.940 209 A HA 0.167 4.487 4.320 0.000 0.000 0.219 209 A C 1.337 178.933 177.584 0.019 0.000 1.176 209 A CA 1.355 53.410 52.037 0.031 0.000 0.631 209 A CB -0.668 18.379 19.000 0.078 0.000 0.814 209 A HN 0.510 nan 8.150 nan 0.000 0.446 210 A N -0.324 122.463 122.820 -0.056 0.000 2.237 210 A HA -0.103 4.217 4.320 0.000 0.000 0.281 210 A C 0.167 177.753 177.584 0.004 0.000 1.414 210 A CA 1.011 52.990 52.037 -0.096 0.000 0.733 210 A CB -2.424 16.571 19.000 -0.008 0.000 1.168 210 A HN 1.887 nan 8.150 nan 0.000 0.347 211 H N 0.436 119.400 119.070 -0.177 0.000 3.021 211 H HA 0.585 5.141 4.556 0.000 0.000 0.293 211 H C -1.397 173.872 175.328 -0.098 0.000 1.244 211 H CA -0.876 55.139 56.048 -0.055 0.000 1.596 211 H CB -0.055 29.713 29.762 0.009 0.000 1.720 211 H HN 0.294 nan 8.280 nan 0.000 0.537 212 F N 1.894 121.661 119.950 -0.304 0.000 2.379 212 F HA 0.282 4.809 4.527 -0.000 0.000 0.332 212 F C 1.144 176.939 175.800 -0.008 0.000 1.096 212 F CA -0.214 57.667 58.000 -0.198 0.000 1.105 212 F CB 1.563 40.522 39.000 -0.068 0.000 1.189 212 F HN 0.304 nan 8.300 nan 0.000 0.515 213 T N 3.764 118.608 114.554 0.484 0.000 2.898 213 T HA 0.083 4.433 4.350 0.000 0.000 0.301 213 T C -1.772 173.077 174.700 0.249 0.000 1.049 213 T CA -0.997 61.260 62.100 0.262 0.000 1.095 213 T CB 0.978 69.913 68.868 0.112 0.000 0.976 213 T HN 0.319 nan 8.240 nan 0.000 0.539 214 P HA 0.023 nan 4.420 nan 0.000 0.221 214 P C 1.074 178.507 177.300 0.221 0.000 1.145 214 P CA 1.011 64.192 63.100 0.134 0.000 0.795 214 P CB -0.024 31.669 31.700 -0.012 0.000 0.775 215 F N -1.661 118.348 119.950 0.099 0.000 2.259 215 F HA -0.168 4.359 4.527 0.000 0.000 0.298 215 F C 2.509 178.322 175.800 0.022 0.000 1.088 215 F CA 0.601 58.611 58.000 0.017 0.000 1.358 215 F CB -0.235 38.714 39.000 -0.085 0.000 1.040 215 F HN 0.094 nan 8.300 nan 0.000 0.505 216 H N -1.820 117.457 119.070 0.346 0.000 2.489 216 H HA -0.215 4.341 4.556 0.000 0.000 0.293 216 H C 1.753 177.210 175.328 0.216 0.000 1.066 216 H CA 1.451 57.642 56.048 0.239 0.000 1.305 216 H CB -0.553 29.370 29.762 0.269 0.000 1.386 216 H HN 0.480 nan 8.280 nan 0.000 0.551 217 W N 1.567 122.958 121.300 0.151 0.000 2.407 217 W HA -0.117 4.543 4.660 -0.000 0.000 0.305 217 W C 2.055 178.614 176.519 0.066 0.000 1.196 217 W CA 0.934 58.314 57.345 0.059 0.000 1.311 217 W CB -0.683 28.795 29.460 0.030 0.000 1.135 217 W HN -0.150 nan 8.180 nan 0.000 0.514 218 V N 1.327 121.216 119.914 -0.041 0.000 2.270 218 V HA -0.291 3.829 4.120 0.000 0.000 0.245 218 V C 2.136 178.174 176.094 -0.093 0.000 1.043 218 V CA 2.472 64.633 62.300 -0.233 0.000 1.014 218 V CB -1.130 30.696 31.823 0.005 0.000 0.645 218 V HN -0.030 nan 8.190 nan 0.000 0.447 219 D N 0.296 120.716 120.400 0.033 0.000 2.203 219 D HA -0.188 4.452 4.640 0.000 0.000 0.199 219 D C 2.054 178.346 176.300 -0.014 0.000 0.997 219 D CA 1.758 55.757 54.000 -0.002 0.000 0.863 219 D CB -0.195 40.622 40.800 0.028 0.000 0.928 219 D HN 0.477 nan 8.370 nan 0.000 0.458 220 A N -0.124 122.701 122.820 0.008 0.000 1.935 220 A HA 0.053 4.373 4.320 0.000 0.000 0.214 220 A C 2.126 179.667 177.584 -0.071 0.000 1.178 220 A CA 0.184 52.220 52.037 -0.002 0.000 0.640 220 A CB -0.432 18.601 19.000 0.056 0.000 0.825 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 L N 0.345 121.468 121.223 -0.168 0.000 2.633 221 L HA 0.014 4.354 4.340 0.000 0.000 0.235 221 L C 0.586 177.344 176.870 -0.186 0.000 1.163 221 L CA 0.406 55.096 54.840 -0.250 0.000 0.859 221 L CB -0.336 41.395 42.059 -0.546 0.000 0.973 221 L HN 0.390 nan 8.230 nan 0.000 0.451 222 L N 0.400 121.544 121.223 -0.130 0.000 2.873 222 L HA 0.000 4.340 4.340 0.000 0.000 0.252 222 L C 1.017 177.841 176.870 -0.076 0.000 1.266 222 L CA 0.011 54.794 54.840 -0.095 0.000 1.111 222 L CB -0.260 41.757 42.059 -0.070 0.000 1.440 222 L HN 0.430 nan 8.230 nan 0.000 0.427 223 M N -1.082 118.464 119.600 -0.091 0.000 3.019 223 M HA -0.130 4.350 4.480 0.000 0.000 0.214 223 M C 0.782 177.040 176.300 -0.069 0.000 0.577 223 M CA 0.656 55.906 55.300 -0.082 0.000 0.816 223 M CB -1.356 31.210 32.600 -0.057 0.000 2.911 223 M HN 0.504 nan 8.290 nan 0.000 0.302 224 G N 1.836 110.598 108.800 -0.064 0.000 2.503 224 G HA2 0.339 4.299 3.960 0.000 0.000 0.257 224 G HA3 0.339 4.299 3.960 0.000 0.000 0.257 224 G C 0.062 174.936 174.900 -0.044 0.000 1.214 224 G CA -0.149 44.925 45.100 -0.043 0.000 0.839 224 G HN 0.449 nan 8.290 nan 0.000 0.559 225 K N 0.147 120.533 120.400 -0.024 0.000 2.511 225 K HA 0.006 4.326 4.320 0.000 0.000 0.280 225 K C 1.633 178.235 176.600 0.002 0.000 1.008 225 K CA 0.588 56.868 56.287 -0.012 0.000 1.050 225 K CB 0.674 33.180 32.500 0.010 0.000 0.889 225 K HN 0.467 nan 8.250 nan 0.000 0.484 226 S N 4.281 119.982 115.700 0.002 0.000 2.402 226 S HA -0.240 4.230 4.470 0.000 0.000 0.233 226 S C 1.307 175.951 174.600 0.073 0.000 1.030 226 S CA 1.289 59.513 58.200 0.039 0.000 1.003 226 S CB -0.273 62.967 63.200 0.067 0.000 0.813 226 S HN 0.779 nan 8.310 nan 0.000 0.477 227 K N 1.857 122.294 120.400 0.061 0.000 2.000 227 K HA -0.201 4.119 4.320 0.000 0.000 0.218 227 K C 2.586 179.221 176.600 0.058 0.000 1.053 227 K CA 2.004 58.320 56.287 0.048 0.000 0.946 227 K CB -0.429 32.079 32.500 0.015 0.000 0.723 227 K HN 0.612 nan 8.250 nan 0.000 0.446 228 R N 0.544 121.070 120.500 0.044 0.000 2.148 228 R HA -0.012 4.328 4.340 0.000 0.000 0.227 228 R C 2.257 178.614 176.300 0.095 0.000 1.103 228 R CA 1.238 57.377 56.100 0.064 0.000 0.983 228 R CB -0.469 29.852 30.300 0.034 0.000 0.874 228 R HN 0.170 nan 8.270 nan 0.000 0.451 229 A N 1.600 124.490 122.820 0.115 0.000 1.930 229 A HA -0.018 4.302 4.320 0.000 0.000 0.215 229 A C 2.121 179.847 177.584 0.237 0.000 1.176 229 A CA 0.624 52.791 52.037 0.217 0.000 0.632 229 A CB -0.186 18.930 19.000 0.194 0.000 0.819 229 A HN 0.136 nan 8.150 nan 0.000 0.445 230 L N -0.900 120.426 121.223 0.172 0.000 2.093 230 L HA -0.091 4.249 4.340 0.000 0.000 0.208 230 L C 2.305 179.233 176.870 0.096 0.000 1.085 230 L CA 2.153 57.075 54.840 0.137 0.000 0.755 230 L CB -0.998 41.134 42.059 0.120 0.000 0.904 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 H N -0.434 118.624 119.070 -0.020 0.000 2.270 231 H HA -0.107 4.449 4.556 0.000 0.000 0.299 231 H C 2.200 177.435 175.328 -0.156 0.000 1.077 231 H CA 2.060 58.065 56.048 -0.072 0.000 1.294 231 H CB -0.136 29.581 29.762 -0.075 0.000 1.371 231 H HN 0.256 nan 8.280 nan 0.000 0.491 232 I N -0.331 120.097 120.570 -0.237 0.000 2.286 232 I HA -0.224 3.946 4.170 0.000 0.000 0.248 232 I C 2.248 178.199 176.117 -0.277 0.000 1.115 232 I CA 0.914 61.935 61.300 -0.464 0.000 1.392 232 I CB -0.211 37.574 38.000 -0.359 0.000 1.065 232 I HN 0.270 nan 8.210 nan 0.000 0.418 233 L N 0.564 121.675 121.223 -0.187 0.000 2.093 233 L HA -0.197 4.143 4.340 0.000 0.000 0.208 233 L C 2.184 178.979 176.870 -0.125 0.000 1.085 233 L CA 1.877 56.544 54.840 -0.289 0.000 0.755 233 L CB -0.535 41.354 42.059 -0.284 0.000 0.904 233 L HN 0.228 nan 8.230 nan 0.000 0.435 234 Q N -1.543 118.186 119.800 -0.118 0.000 2.403 234 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 234 Q C 1.234 177.134 176.000 -0.166 0.000 0.932 234 Q CA 0.114 55.840 55.803 -0.130 0.000 0.945 234 Q CB 0.301 28.986 28.738 -0.088 0.000 1.045 234 Q HN 0.454 nan 8.270 nan 0.000 0.511 235 Q N -0.494 119.189 119.800 -0.195 0.000 2.217 235 Q HA 0.182 4.522 4.340 0.000 0.000 0.217 235 Q C 1.172 177.148 176.000 -0.040 0.000 0.844 235 Q CA 0.198 55.907 55.803 -0.156 0.000 0.957 235 Q CB 0.936 29.507 28.738 -0.279 0.000 1.127 235 Q HN 0.391 nan 8.270 nan 0.000 0.503 236 L N 0.555 121.750 121.223 -0.046 0.000 2.585 236 L HA 0.105 4.445 4.340 0.000 0.000 0.226 236 L C 1.839 178.781 176.870 0.120 0.000 1.113 236 L CA 0.360 55.224 54.840 0.039 0.000 0.876 236 L CB 0.209 42.253 42.059 -0.024 0.000 1.072 236 L HN 0.108 nan 8.230 nan 0.000 0.468 237 R N -0.550 119.950 120.500 -0.001 0.000 2.312 237 R HA 0.109 4.449 4.340 0.000 0.000 0.205 237 R C 1.163 177.403 176.300 -0.100 0.000 0.904 237 R CA 0.251 56.266 56.100 -0.142 0.000 1.052 237 R CB 0.039 29.886 30.300 -0.756 0.000 1.014 237 R HN 0.279 nan 8.270 nan 0.000 0.503 238 L N 0.463 121.659 121.223 -0.044 0.000 2.640 238 L HA 0.271 4.611 4.340 0.000 0.000 0.230 238 L C 0.710 177.602 176.870 0.036 0.000 1.123 238 L CA 0.364 55.193 54.840 -0.018 0.000 0.900 238 L CB 0.299 42.345 42.059 -0.022 0.000 1.146 238 L HN 0.277 nan 8.230 nan 0.000 0.484 239 E N 0.077 120.318 120.200 0.069 0.000 2.562 239 E HA 0.177 4.527 4.350 0.000 0.000 0.214 239 E C 0.798 177.454 176.600 0.094 0.000 0.979 239 E CA 0.246 56.707 56.400 0.103 0.000 1.002 239 E CB 0.902 30.691 29.700 0.150 0.000 1.048 239 E HN 0.346 nan 8.360 nan 0.000 0.488 240 G N 1.986 110.836 108.800 0.084 0.000 2.326 240 G HA2 -0.238 3.722 3.960 0.000 0.000 0.286 240 G HA3 -0.238 3.722 3.960 0.000 0.000 0.286 240 G C -0.169 174.797 174.900 0.109 0.000 1.096 240 G CA 0.269 45.422 45.100 0.089 0.000 1.003 240 G HN 0.142 nan 8.290 nan 0.000 0.503 241 S N 0.212 116.000 115.700 0.146 0.000 2.429 241 S HA 0.477 4.947 4.470 0.000 0.000 0.302 241 S C 0.430 175.092 174.600 0.103 0.000 1.115 241 S CA -0.709 57.555 58.200 0.106 0.000 1.095 241 S CB 1.376 64.624 63.200 0.080 0.000 0.987 241 S HN 0.559 nan 8.310 nan 0.000 0.474 242 E N 4.029 124.247 120.200 0.029 0.000 2.418 242 E HA 0.033 4.383 4.350 0.000 0.000 0.261 242 E C -1.290 175.193 176.600 -0.195 0.000 1.070 242 E CA -1.346 55.041 56.400 -0.021 0.000 0.931 242 E CB 0.323 30.011 29.700 -0.020 0.000 0.954 242 E HN 0.321 nan 8.360 nan 0.000 0.439 243 P HA -0.138 nan 4.420 nan 0.000 0.214 243 P C 1.329 178.442 177.300 -0.311 0.000 1.162 243 P CA 0.934 63.695 63.100 -0.566 0.000 0.874 243 P CB 0.082 31.395 31.700 -0.645 0.000 0.784 244 V N 1.325 121.126 119.914 -0.189 0.000 2.317 244 V HA -0.249 3.871 4.120 0.000 0.000 0.251 244 V C 2.694 178.733 176.094 -0.091 0.000 1.065 244 V CA 1.912 64.146 62.300 -0.111 0.000 1.049 244 V CB -1.306 30.480 31.823 -0.063 0.000 0.651 244 V HN 0.065 nan 8.190 nan 0.000 0.450 245 I N -1.049 119.466 120.570 -0.092 0.000 2.614 245 I HA -0.165 4.005 4.170 0.000 0.000 0.258 245 I C 2.079 178.151 176.117 -0.075 0.000 1.189 245 I CA 1.170 62.427 61.300 -0.072 0.000 1.462 245 I CB 0.077 38.043 38.000 -0.057 0.000 1.092 245 I HN 0.274 nan 8.210 nan 0.000 0.442 246 L N -0.061 121.098 121.223 -0.107 0.000 2.095 246 L HA -0.146 4.194 4.340 0.000 0.000 0.204 246 L C 2.426 179.349 176.870 0.089 0.000 1.080 246 L CA 0.946 55.762 54.840 -0.039 0.000 0.759 246 L CB -0.416 41.492 42.059 -0.252 0.000 0.914 246 L HN 0.253 nan 8.230 nan 0.000 0.439 247 L N -0.360 120.866 121.223 0.005 0.000 2.127 247 L HA -0.207 4.133 4.340 0.000 0.000 0.211 247 L C 2.417 179.300 176.870 0.021 0.000 1.089 247 L CA 1.293 56.154 54.840 0.035 0.000 0.757 247 L CB -0.379 41.666 42.059 -0.023 0.000 0.899 247 L HN 0.223 nan 8.230 nan 0.000 0.434 248 R N -1.379 119.117 120.500 -0.007 0.000 2.313 248 R HA 0.000 4.340 4.340 0.000 0.000 0.199 248 R C 1.790 178.076 176.300 -0.024 0.000 0.958 248 R CA 0.587 56.679 56.100 -0.014 0.000 1.047 248 R CB 0.016 30.304 30.300 -0.021 0.000 0.955 248 R HN 0.243 nan 8.270 nan 0.000 0.481 249 T N 0.452 114.989 114.554 -0.028 0.000 3.033 249 T HA 0.008 4.358 4.350 0.000 0.000 0.248 249 T C 1.419 176.104 174.700 -0.024 0.000 1.040 249 T CA 0.240 62.285 62.100 -0.092 0.000 1.133 249 T CB 0.127 68.891 68.868 -0.173 0.000 0.895 249 T HN 0.059 nan 8.240 nan 0.000 0.465 250 L N 1.636 122.864 121.223 0.008 0.000 2.095 250 L HA 0.132 4.472 4.340 0.000 0.000 0.204 250 L C 2.482 179.330 176.870 -0.035 0.000 1.080 250 L CA 1.760 56.559 54.840 -0.068 0.000 0.759 250 L CB -0.864 41.144 42.059 -0.085 0.000 0.914 250 L HN 0.195 nan 8.230 nan 0.000 0.439 251 Q N -0.299 119.497 119.800 -0.007 0.000 2.002 251 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 251 Q C 2.320 178.326 176.000 0.011 0.000 0.988 251 Q CA 2.216 58.018 55.803 -0.001 0.000 0.843 251 Q CB -0.187 28.553 28.738 0.003 0.000 0.908 251 Q HN 0.498 nan 8.270 nan 0.000 0.420 252 R N -0.101 120.414 120.500 0.025 0.000 2.096 252 R HA -0.157 4.183 4.340 0.000 0.000 0.240 252 R C 2.201 178.540 176.300 0.064 0.000 1.139 252 R CA 1.620 57.750 56.100 0.051 0.000 0.952 252 R CB -0.195 30.145 30.300 0.067 0.000 0.854 252 R HN 0.385 nan 8.270 nan 0.000 0.436 253 E N 0.532 120.774 120.200 0.069 0.000 2.216 253 E HA -0.119 4.231 4.350 0.000 0.000 0.192 253 E C 1.967 178.574 176.600 0.011 0.000 0.988 253 E CA 0.540 56.977 56.400 0.062 0.000 0.834 253 E CB -0.101 29.649 29.700 0.083 0.000 0.772 253 E HN 0.170 nan 8.360 nan 0.000 0.479 254 L N 0.726 121.943 121.223 -0.011 0.000 2.044 254 L HA -0.061 4.279 4.340 0.000 0.000 0.205 254 L C 2.212 179.073 176.870 -0.015 0.000 1.075 254 L CA 1.284 56.107 54.840 -0.028 0.000 0.747 254 L CB -0.443 41.591 42.059 -0.041 0.000 0.903 254 L HN 0.035 nan 8.230 nan 0.000 0.435 255 L N -1.023 120.199 121.223 -0.002 0.000 2.131 255 L HA -0.195 4.145 4.340 0.000 0.000 0.210 255 L C 2.489 179.359 176.870 -0.000 0.000 1.092 255 L CA 0.949 55.791 54.840 0.003 0.000 0.759 255 L CB -0.702 41.367 42.059 0.016 0.000 0.903 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 L N -0.056 121.170 121.223 0.004 0.000 2.083 256 L HA -0.186 4.154 4.340 0.000 0.000 0.209 256 L C 2.301 179.134 176.870 -0.061 0.000 1.083 256 L CA 1.653 56.480 54.840 -0.021 0.000 0.752 256 L CB -0.319 41.750 42.059 0.016 0.000 0.899 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 L N -1.737 119.467 121.223 -0.033 0.000 2.093 257 L HA -0.172 4.168 4.340 0.000 0.000 0.208 257 L C 2.467 179.306 176.870 -0.051 0.000 1.085 257 L CA 0.843 55.659 54.840 -0.039 0.000 0.755 257 L CB -0.561 41.483 42.059 -0.026 0.000 0.904 257 L HN 0.132 nan 8.230 nan 0.000 0.435 258 V N 0.289 120.180 119.914 -0.038 0.000 2.287 258 V HA -0.320 3.800 4.120 0.000 0.000 0.248 258 V C 2.258 178.331 176.094 -0.035 0.000 1.053 258 V CA 1.957 64.239 62.300 -0.031 0.000 1.027 258 V CB -0.611 31.202 31.823 -0.017 0.000 0.646 258 V HN 0.526 nan 8.190 nan 0.000 0.447 259 N N -0.115 118.561 118.700 -0.041 0.000 2.188 259 N HA -0.075 4.665 4.740 0.000 0.000 0.184 259 N C 1.808 177.272 175.510 -0.076 0.000 1.018 259 N CA 1.333 54.364 53.050 -0.033 0.000 0.858 259 N CB -0.162 38.322 38.487 -0.005 0.000 0.989 259 N HN 0.410 nan 8.380 nan 0.000 0.426 260 L N 0.795 121.924 121.223 -0.156 0.000 2.044 260 L HA -0.095 4.245 4.340 0.000 0.000 0.205 260 L C 2.402 179.200 176.870 -0.121 0.000 1.075 260 L CA 0.989 55.713 54.840 -0.195 0.000 0.747 260 L CB -0.455 41.447 42.059 -0.261 0.000 0.903 260 L HN 0.038 nan 8.230 nan 0.000 0.435 261 K N 0.527 120.875 120.400 -0.087 0.000 2.209 261 K HA -0.138 4.182 4.320 0.000 0.000 0.204 261 K C 2.170 178.737 176.600 -0.055 0.000 1.048 261 K CA 1.196 57.444 56.287 -0.065 0.000 0.940 261 K CB -0.067 32.405 32.500 -0.048 0.000 0.729 261 K HN 0.057 nan 8.250 nan 0.000 0.451 262 R N 0.197 120.670 120.500 -0.045 0.000 2.189 262 R HA 0.006 4.346 4.340 0.000 0.000 0.218 262 R C 0.289 176.567 176.300 -0.036 0.000 1.074 262 R CA 0.826 56.904 56.100 -0.037 0.000 0.991 262 R CB 0.142 30.435 30.300 -0.011 0.000 0.883 262 R HN 0.398 nan 8.270 nan 0.000 0.457 263 Q N 0.961 120.759 119.800 -0.003 0.000 2.916 263 Q HA 0.130 4.470 4.340 0.000 0.000 0.314 263 Q C -0.905 175.096 176.000 0.002 0.000 1.194 263 Q CA -0.267 55.574 55.803 0.064 0.000 1.079 263 Q CB 1.368 30.193 28.738 0.144 0.000 1.322 263 Q HN 0.031 nan 8.270 nan 0.000 0.500 264 S N -0.641 115.036 115.700 -0.039 0.000 2.498 264 S HA 0.731 5.201 4.470 0.000 0.000 0.317 264 S C 0.669 175.242 174.600 -0.045 0.000 1.090 264 S CA -0.141 58.032 58.200 -0.044 0.000 1.089 264 S CB 1.847 65.016 63.200 -0.052 0.000 0.997 264 S HN 0.579 nan 8.310 nan 0.000 0.470 265 A N 1.443 124.252 122.820 -0.018 0.000 3.410 265 A HA -0.207 4.113 4.320 0.000 0.000 0.253 265 A C 1.123 178.733 177.584 0.043 0.000 1.178 265 A CA 1.073 53.103 52.037 -0.012 0.000 1.334 265 A CB -2.577 16.397 19.000 -0.044 0.000 1.097 265 A HN 0.864 nan 8.150 nan 0.000 0.921 266 H N -0.199 118.847 119.070 -0.041 0.000 2.451 266 H HA 0.347 4.903 4.556 0.000 0.000 0.294 266 H C 0.268 175.571 175.328 -0.042 0.000 1.028 266 H CA 2.085 58.111 56.048 -0.037 0.000 1.349 266 H CB 0.632 30.373 29.762 -0.035 0.000 1.444 266 H HN 0.641 nan 8.280 nan 0.000 0.538 267 T N 0.687 115.284 114.554 0.073 0.000 3.343 267 T HA 0.194 4.544 4.350 0.000 0.000 0.383 267 T C -2.868 171.810 174.700 -0.037 0.000 1.615 267 T CA -0.993 61.102 62.100 -0.008 0.000 1.153 267 T CB 2.089 70.929 68.868 -0.046 0.000 1.434 267 T HN -0.136 nan 8.240 nan 0.000 0.476 268 P HA 0.163 nan 4.420 nan 0.000 0.264 268 P C 1.126 178.368 177.300 -0.096 0.000 1.193 268 P CA -0.471 62.596 63.100 -0.055 0.000 0.763 268 P CB 0.448 32.125 31.700 -0.039 0.000 0.810 269 L N 4.752 125.902 121.223 -0.121 0.000 2.149 269 L HA -0.333 4.007 4.340 0.000 0.000 0.223 269 L C 2.216 178.956 176.870 -0.217 0.000 1.089 269 L CA 2.055 56.755 54.840 -0.233 0.000 0.800 269 L CB -0.562 41.427 42.059 -0.118 0.000 0.897 269 L HN 0.394 nan 8.230 nan 0.000 0.443 270 R N -0.844 119.621 120.500 -0.057 0.000 2.171 270 R HA -0.248 4.092 4.340 0.000 0.000 0.232 270 R C 2.144 178.357 176.300 -0.145 0.000 1.116 270 R CA 1.903 57.983 56.100 -0.033 0.000 0.901 270 R CB -1.217 29.057 30.300 -0.044 0.000 0.850 270 R HN 0.544 nan 8.270 nan 0.000 0.431 271 A N 1.040 123.769 122.820 -0.151 0.000 2.019 271 A HA -0.138 4.182 4.320 0.000 0.000 0.219 271 A C 2.134 179.622 177.584 -0.160 0.000 1.164 271 A CA 1.039 52.973 52.037 -0.172 0.000 0.644 271 A CB -0.418 18.510 19.000 -0.120 0.000 0.805 271 A HN 0.235 nan 8.150 nan 0.000 0.449 272 L N -1.227 119.901 121.223 -0.158 0.000 2.046 272 L HA -0.055 4.285 4.340 0.000 0.000 0.208 272 L C 2.219 179.096 176.870 0.011 0.000 1.077 272 L CA 1.712 56.490 54.840 -0.102 0.000 0.747 272 L CB -0.875 41.051 42.059 -0.221 0.000 0.896 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 F N -0.147 119.768 119.950 -0.059 0.000 2.126 273 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 273 F C 2.138 177.946 175.800 0.014 0.000 1.096 273 F CA 1.231 59.240 58.000 0.015 0.000 1.255 273 F CB -0.311 38.639 39.000 -0.082 0.000 0.997 273 F HN 0.195 nan 8.300 nan 0.000 0.479 274 D N 0.069 120.292 120.400 -0.296 0.000 2.097 274 D HA -0.164 4.476 4.640 0.000 0.000 0.195 274 D C 2.124 178.453 176.300 0.048 0.000 0.989 274 D CA 1.058 54.809 54.000 -0.415 0.000 0.827 274 D CB -0.141 40.327 40.800 -0.553 0.000 0.966 274 D HN -0.059 nan 8.370 nan 0.000 0.456 275 K N 0.228 120.625 120.400 -0.006 0.000 2.113 275 K HA -0.132 4.188 4.320 0.000 0.000 0.208 275 K C 1.717 178.272 176.600 -0.076 0.000 1.047 275 K CA 1.133 57.392 56.287 -0.048 0.000 0.928 275 K CB -0.524 31.912 32.500 -0.106 0.000 0.716 275 K HN 0.522 nan 8.250 nan 0.000 0.446 276 H N 0.182 119.324 119.070 0.120 0.000 2.548 276 H HA 0.189 4.745 4.556 0.000 0.000 0.265 276 H C 0.145 175.592 175.328 0.197 0.000 0.969 276 H CA 0.021 56.156 56.048 0.145 0.000 1.155 276 H CB 0.351 30.200 29.762 0.146 0.000 1.394 276 H HN 0.148 nan 8.280 nan 0.000 0.570 277 R N -0.088 120.631 120.500 0.364 0.000 3.741 277 R HA -0.152 4.188 4.340 0.000 0.000 0.292 277 R C 0.518 176.954 176.300 0.226 0.000 1.176 277 R CA 0.539 56.841 56.100 0.337 0.000 0.794 277 R CB -1.831 28.584 30.300 0.191 0.000 1.213 277 R HN 0.145 nan 8.270 nan 0.000 0.494 278 V N -1.802 118.272 119.914 0.266 0.000 3.572 278 V HA -0.010 4.110 4.120 0.000 0.000 0.260 278 V C 0.796 176.884 176.094 -0.009 0.000 1.324 278 V CA 0.432 62.791 62.300 0.098 0.000 1.068 278 V CB -0.022 31.871 31.823 0.117 0.000 0.837 278 V HN 0.541 nan 8.190 nan 0.000 0.450 279 W N 4.552 125.851 121.300 -0.001 0.000 2.514 279 W HA 0.029 4.689 4.660 -0.000 0.000 0.485 279 W C 0.988 177.431 176.519 -0.127 0.000 0.971 279 W CA 0.548 57.791 57.345 -0.170 0.000 1.763 279 W CB -0.265 29.113 29.460 -0.137 0.000 1.572 279 W HN 0.505 nan 8.180 nan 0.000 0.374 280 Q N 1.595 121.036 119.800 -0.599 0.000 2.245 280 Q HA 0.067 4.407 4.340 0.000 0.000 0.236 280 Q C 0.755 176.518 176.000 -0.396 0.000 0.842 280 Q CA 0.363 55.788 55.803 -0.630 0.000 0.945 280 Q CB 0.051 28.531 28.738 -0.430 0.000 1.122 280 Q HN 0.508 nan 8.270 nan 0.000 0.506 281 N N 0.738 119.293 118.700 -0.243 0.000 2.200 281 N HA 0.149 4.889 4.740 0.000 0.000 0.233 281 N C 1.087 176.496 175.510 -0.167 0.000 1.236 281 N CA -0.007 52.958 53.050 -0.141 0.000 0.845 281 N CB 0.333 38.816 38.487 -0.006 0.000 1.257 281 N HN 0.051 nan 8.380 nan 0.000 0.472 282 R N 0.467 120.854 120.500 -0.189 0.000 2.372 282 R HA -0.129 4.211 4.340 0.000 0.000 0.254 282 R C 0.455 176.613 176.300 -0.237 0.000 1.202 282 R CA 0.744 56.729 56.100 -0.192 0.000 1.042 282 R CB -0.269 29.919 30.300 -0.187 0.000 0.863 282 R HN 0.106 nan 8.270 nan 0.000 0.488 283 R N -0.096 120.221 120.500 -0.306 0.000 2.230 283 R HA 0.148 4.488 4.340 0.000 0.000 0.337 283 R C 0.095 176.312 176.300 -0.139 0.000 1.063 283 R CA 0.770 56.651 56.100 -0.365 0.000 0.935 283 R CB 0.910 30.822 30.300 -0.648 0.000 1.121 283 R HN 0.287 nan 8.270 nan 0.000 0.486 284 G N 3.702 112.438 108.800 -0.106 0.000 3.382 284 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 284 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 284 G C 0.708 175.595 174.900 -0.021 0.000 1.025 284 G CA 0.194 45.278 45.100 -0.027 0.000 0.869 284 G HN 0.528 nan 8.290 nan 0.000 0.458 285 M N 0.537 120.103 119.600 -0.058 0.000 2.123 285 M HA 0.234 4.715 4.480 0.000 0.000 0.263 285 M C 2.559 178.849 176.300 -0.016 0.000 1.069 285 M CA 1.406 56.677 55.300 -0.049 0.000 1.133 285 M CB -0.197 32.354 32.600 -0.082 0.000 1.356 285 M HN 0.219 nan 8.290 nan 0.000 0.415 286 M N -0.164 119.429 119.600 -0.012 0.000 2.117 286 M HA -0.096 4.384 4.480 0.000 0.000 0.262 286 M C 2.204 178.612 176.300 0.180 0.000 1.065 286 M CA 1.864 57.219 55.300 0.091 0.000 1.114 286 M CB -1.689 31.008 32.600 0.162 0.000 1.361 286 M HN 0.463 nan 8.290 nan 0.000 0.408 287 G N -0.991 107.947 108.800 0.230 0.000 2.448 287 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 287 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 287 G C 1.492 176.448 174.900 0.094 0.000 1.135 287 G CA 0.431 45.661 45.100 0.217 0.000 0.784 287 G HN 0.533 nan 8.290 nan 0.000 0.543 288 E N 0.306 120.540 120.200 0.057 0.000 2.106 288 E HA -0.009 4.341 4.350 0.000 0.000 0.192 288 E C 2.746 179.354 176.600 0.013 0.000 0.984 288 E CA 0.755 57.169 56.400 0.023 0.000 0.806 288 E CB -0.096 29.606 29.700 0.004 0.000 0.750 288 E HN 0.354 nan 8.360 nan 0.000 0.458 289 A N 1.072 123.900 122.820 0.015 0.000 1.855 289 A HA -0.148 4.172 4.320 0.000 0.000 0.215 289 A C 2.171 179.756 177.584 0.001 0.000 1.191 289 A CA 1.006 53.042 52.037 -0.002 0.000 0.613 289 A CB -0.752 18.245 19.000 -0.005 0.000 0.829 289 A HN 0.270 nan 8.150 nan 0.000 0.442 290 L N 0.015 121.250 121.223 0.021 0.000 2.081 290 L HA -0.229 4.111 4.340 0.000 0.000 0.212 290 L C 2.086 178.955 176.870 -0.001 0.000 1.080 290 L CA 1.228 56.072 54.840 0.006 0.000 0.754 290 L CB -0.615 41.451 42.059 0.012 0.000 0.893 290 L HN 0.420 nan 8.230 nan 0.000 0.433 291 N N -0.189 118.516 118.700 0.008 0.000 2.396 291 N HA -0.115 4.625 4.740 0.000 0.000 0.180 291 N C 1.583 177.091 175.510 -0.004 0.000 1.028 291 N CA 0.858 53.910 53.050 0.003 0.000 0.893 291 N CB 0.107 38.600 38.487 0.010 0.000 0.967 291 N HN 0.168 nan 8.380 nan 0.000 0.440 292 R N -0.184 120.311 120.500 -0.008 0.000 2.476 292 R HA 0.362 4.702 4.340 0.000 0.000 0.276 292 R C -0.477 175.814 176.300 -0.016 0.000 0.941 292 R CA -0.019 56.074 56.100 -0.011 0.000 1.088 292 R CB 0.458 30.751 30.300 -0.011 0.000 1.216 292 R HN 0.015 nan 8.270 nan 0.000 0.533 293 L N 1.670 122.881 121.223 -0.019 0.000 2.272 293 L HA 0.418 4.758 4.340 0.000 0.000 0.289 293 L C 0.129 176.987 176.870 -0.019 0.000 1.032 293 L CA -0.752 54.075 54.840 -0.023 0.000 0.810 293 L CB 1.701 43.742 42.059 -0.030 0.000 1.205 293 L HN 0.113 nan 8.230 nan 0.000 0.422 294 S N 1.565 117.255 115.700 -0.016 0.000 2.592 294 S HA 0.162 4.632 4.470 0.000 0.000 0.271 294 S C 0.769 175.358 174.600 -0.018 0.000 1.326 294 S CA -0.726 57.465 58.200 -0.015 0.000 1.024 294 S CB 1.625 64.819 63.200 -0.011 0.000 0.921 294 S HN 0.635 nan 8.310 nan 0.000 0.527 295 Q N 1.573 121.361 119.800 -0.020 0.000 2.156 295 Q HA -0.148 4.192 4.340 0.000 0.000 0.211 295 Q C 2.320 178.309 176.000 -0.018 0.000 0.995 295 Q CA 2.687 58.477 55.803 -0.022 0.000 0.877 295 Q CB -1.386 27.338 28.738 -0.024 0.000 0.920 295 Q HN 1.027 nan 8.270 nan 0.000 0.416 296 T N -1.883 112.662 114.554 -0.015 0.000 2.857 296 T HA -0.115 4.235 4.350 0.000 0.000 0.266 296 T C 1.744 176.438 174.700 -0.010 0.000 1.048 296 T CA 1.003 63.096 62.100 -0.011 0.000 1.139 296 T CB -0.212 68.651 68.868 -0.008 0.000 0.874 296 T HN 0.233 nan 8.240 nan 0.000 0.455 297 Q N 0.397 120.191 119.800 -0.011 0.000 2.030 297 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 297 Q C 2.297 178.287 176.000 -0.016 0.000 0.986 297 Q CA 1.284 57.080 55.803 -0.011 0.000 0.843 297 Q CB -0.452 28.278 28.738 -0.014 0.000 0.904 297 Q HN 0.289 nan 8.270 nan 0.000 0.420 298 L N 0.997 122.208 121.223 -0.020 0.000 2.089 298 L HA -0.259 4.081 4.340 0.000 0.000 0.213 298 L C 2.381 179.239 176.870 -0.019 0.000 1.079 298 L CA 1.797 56.623 54.840 -0.024 0.000 0.758 298 L CB -0.527 41.516 42.059 -0.025 0.000 0.891 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 R N -1.013 119.478 120.500 -0.015 0.000 2.062 299 R HA -0.178 4.162 4.340 0.000 0.000 0.231 299 R C 2.218 178.513 176.300 -0.009 0.000 1.136 299 R CA 1.729 57.822 56.100 -0.012 0.000 0.948 299 R CB -0.225 30.069 30.300 -0.010 0.000 0.845 299 R HN 0.488 nan 8.270 nan 0.000 0.430 300 Q N -0.234 119.562 119.800 -0.007 0.000 2.112 300 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 300 Q C 2.055 178.053 176.000 -0.003 0.000 0.987 300 Q CA 1.847 57.649 55.803 -0.003 0.000 0.858 300 Q CB -0.213 28.526 28.738 0.001 0.000 0.905 300 Q HN 0.449 nan 8.270 nan 0.000 0.420 301 A N 0.260 123.074 122.820 -0.009 0.000 2.070 301 A HA -0.098 4.222 4.320 0.000 0.000 0.220 301 A C 2.216 179.793 177.584 -0.012 0.000 1.159 301 A CA 1.070 53.099 52.037 -0.013 0.000 0.656 301 A CB -0.278 18.706 19.000 -0.027 0.000 0.800 301 A HN 0.219 nan 8.150 nan 0.000 0.453 302 V N -0.066 119.841 119.914 -0.011 0.000 2.719 302 V HA -0.182 3.938 4.120 0.000 0.000 0.252 302 V C 2.539 178.629 176.094 -0.006 0.000 1.065 302 V CA 1.597 63.891 62.300 -0.010 0.000 1.086 302 V CB -0.580 31.237 31.823 -0.009 0.000 0.700 302 V HN 0.588 nan 8.190 nan 0.000 0.467 303 Q N 0.031 119.828 119.800 -0.005 0.000 2.049 303 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 303 Q C 2.365 178.364 176.000 -0.003 0.000 0.971 303 Q CA 1.335 57.136 55.803 -0.004 0.000 0.833 303 Q CB -0.323 28.414 28.738 -0.002 0.000 0.896 303 Q HN 0.514 nan 8.270 nan 0.000 0.434 304 L N 0.715 121.939 121.223 0.002 0.000 1.989 304 L HA -0.207 4.133 4.340 0.000 0.000 0.211 304 L C 2.597 179.470 176.870 0.004 0.000 1.071 304 L CA 1.066 55.910 54.840 0.007 0.000 0.749 304 L CB -0.713 41.355 42.059 0.015 0.000 0.890 304 L HN 0.186 nan 8.230 nan 0.000 0.431 305 L N -0.550 120.675 121.223 0.004 0.000 2.081 305 L HA -0.252 4.088 4.340 0.000 0.000 0.212 305 L C 2.597 179.462 176.870 -0.007 0.000 1.080 305 L CA 1.596 56.438 54.840 0.003 0.000 0.754 305 L CB -0.286 41.773 42.059 -0.000 0.000 0.893 305 L HN 0.348 nan 8.230 nan 0.000 0.433 306 T N -0.871 113.677 114.554 -0.010 0.000 2.737 306 T HA -0.159 4.191 4.350 0.000 0.000 0.265 306 T C 1.904 176.591 174.700 -0.023 0.000 1.038 306 T CA 1.095 63.186 62.100 -0.015 0.000 1.144 306 T CB -0.094 68.767 68.868 -0.012 0.000 0.866 306 T HN 0.343 nan 8.240 nan 0.000 0.434 307 R N 0.689 121.178 120.500 -0.018 0.000 2.097 307 R HA -0.110 4.230 4.340 0.000 0.000 0.236 307 R C 2.758 179.037 176.300 -0.034 0.000 1.135 307 R CA 1.907 57.993 56.100 -0.023 0.000 0.934 307 R CB -1.143 29.149 30.300 -0.014 0.000 0.846 307 R HN 0.328 nan 8.270 nan 0.000 0.431 308 T N 0.904 115.442 114.554 -0.026 0.000 2.653 308 T HA -0.233 4.117 4.350 0.000 0.000 0.268 308 T C 1.704 176.370 174.700 -0.056 0.000 1.035 308 T CA 1.943 64.022 62.100 -0.036 0.000 1.154 308 T CB -0.303 68.551 68.868 -0.023 0.000 0.862 308 T HN 0.312 nan 8.240 nan 0.000 0.441 309 E N 0.576 120.748 120.200 -0.048 0.000 2.209 309 E HA -0.041 4.309 4.350 0.000 0.000 0.196 309 E C 1.921 178.474 176.600 -0.079 0.000 0.993 309 E CA 0.951 57.317 56.400 -0.056 0.000 0.819 309 E CB -0.383 29.294 29.700 -0.038 0.000 0.745 309 E HN 0.485 nan 8.360 nan 0.000 0.477 310 L N -0.882 120.292 121.223 -0.081 0.000 2.168 310 L HA -0.022 4.318 4.340 0.000 0.000 0.203 310 L C 2.258 179.037 176.870 -0.151 0.000 1.078 310 L CA 1.232 56.006 54.840 -0.110 0.000 0.780 310 L CB -0.361 41.651 42.059 -0.079 0.000 0.939 310 L HN 0.134 nan 8.230 nan 0.000 0.451 311 T N 0.734 115.223 114.554 -0.109 0.000 2.737 311 T HA -0.233 4.117 4.350 0.000 0.000 0.269 311 T C 1.713 176.331 174.700 -0.136 0.000 1.040 311 T CA 1.531 63.569 62.100 -0.103 0.000 1.142 311 T CB -0.224 68.609 68.868 -0.058 0.000 0.861 311 T HN 0.154 nan 8.240 nan 0.000 0.456 312 L N 0.088 121.230 121.223 -0.136 0.000 2.478 312 L HA 0.150 4.490 4.340 0.000 0.000 0.223 312 L C 1.564 178.297 176.870 -0.227 0.000 1.140 312 L CA 1.526 56.285 54.840 -0.134 0.000 0.842 312 L CB -0.131 41.865 42.059 -0.105 0.000 0.953 312 L HN 0.010 nan 8.230 nan 0.000 0.452 313 K N -1.593 118.588 120.400 -0.364 0.000 2.438 313 K HA 0.189 4.509 4.320 0.000 0.000 0.206 313 K C 1.190 176.971 176.600 -1.366 0.000 1.081 313 K CA 0.057 55.944 56.287 -0.668 0.000 1.053 313 K CB 0.771 33.099 32.500 -0.288 0.000 0.908 313 K HN 0.412 nan 8.250 nan 0.000 0.556 314 Q N 0.365 119.656 119.800 -0.849 0.000 2.388 314 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 314 Q C 0.730 176.513 176.000 -0.363 0.000 0.946 314 Q CA 0.708 56.163 55.803 -0.580 0.000 0.880 314 Q CB 0.429 29.026 28.738 -0.236 0.000 0.997 314 Q HN 0.112 nan 8.270 nan 0.000 0.552 315 D N -0.227 120.042 120.400 -0.219 0.000 2.348 315 D HA -0.009 4.631 4.640 0.000 0.000 0.211 315 D C -0.571 175.815 176.300 0.144 0.000 0.998 315 D CA 0.192 54.199 54.000 0.011 0.000 0.873 315 D CB 0.152 40.958 40.800 0.009 0.000 0.925 315 D HN 0.135 nan 8.370 nan 0.000 0.524 316 Y N -0.020 120.283 120.300 0.005 0.000 3.001 316 Y HA -0.107 4.443 4.550 0.000 0.000 0.199 316 Y C 1.115 177.021 175.900 0.011 0.000 1.320 316 Y CA 0.481 58.583 58.100 0.005 0.000 0.974 316 Y CB -1.798 36.664 38.460 0.004 0.000 1.291 316 Y HN 0.137 nan 8.280 nan 0.000 0.465 317 G N 0.416 109.277 108.800 0.103 0.000 2.465 317 G HA2 -0.002 3.958 3.960 0.000 0.000 0.230 317 G HA3 -0.002 3.958 3.960 0.000 0.000 0.230 317 G C -0.034 174.904 174.900 0.064 0.000 1.324 317 G CA -0.352 44.800 45.100 0.087 0.000 0.878 317 G HN 0.432 nan 8.290 nan 0.000 0.497 318 Q N 0.855 120.679 119.800 0.040 0.000 2.189 318 Q HA 0.345 4.685 4.340 0.000 0.000 0.221 318 Q C 1.199 177.229 176.000 0.051 0.000 0.848 318 Q CA 0.220 56.044 55.803 0.034 0.000 1.007 318 Q CB 0.505 29.248 28.738 0.007 0.000 1.116 318 Q HN 1.469 nan 8.270 nan 0.000 0.481 319 S N -1.654 114.098 115.700 0.086 0.000 3.572 319 S HA -0.158 4.312 4.470 0.000 0.000 0.394 319 S C 0.757 175.435 174.600 0.129 0.000 0.923 319 S CA 0.311 58.600 58.200 0.149 0.000 1.291 319 S CB -2.278 61.004 63.200 0.137 0.000 0.914 319 S HN 0.281 nan 8.310 nan 0.000 0.545 320 V N 0.080 120.029 119.914 0.058 0.000 2.469 320 V HA -0.224 3.896 4.120 0.000 0.000 0.251 320 V C 2.303 178.391 176.094 -0.011 0.000 1.064 320 V CA 2.475 64.755 62.300 -0.034 0.000 1.066 320 V CB -1.114 30.616 31.823 -0.153 0.000 0.667 320 V HN 0.887 nan 8.190 nan 0.000 0.461 321 W N 0.273 121.551 121.300 -0.037 0.000 2.290 321 W HA -0.311 4.349 4.660 -0.000 0.000 0.311 321 W C 2.619 179.118 176.519 -0.033 0.000 1.238 321 W CA 1.978 59.289 57.345 -0.056 0.000 1.255 321 W CB -0.958 28.463 29.460 -0.064 0.000 1.145 321 W HN 0.232 nan 8.180 nan 0.000 0.506 322 A N 0.393 123.346 122.820 0.221 0.000 1.873 322 A HA -0.285 4.035 4.320 0.000 0.000 0.218 322 A C 1.869 179.513 177.584 0.101 0.000 1.193 322 A CA 2.098 54.214 52.037 0.132 0.000 0.629 322 A CB -0.922 18.135 19.000 0.095 0.000 0.826 322 A HN 0.410 nan 8.150 nan 0.000 0.447 323 E N -0.269 119.976 120.200 0.075 0.000 2.153 323 E HA -0.153 4.197 4.350 0.000 0.000 0.194 323 E C 1.979 178.626 176.600 0.079 0.000 0.988 323 E CA 1.020 57.455 56.400 0.058 0.000 0.811 323 E CB -0.323 29.395 29.700 0.029 0.000 0.746 323 E HN 0.663 nan 8.360 nan 0.000 0.466 324 L N 0.677 121.944 121.223 0.073 0.000 2.141 324 L HA -0.176 4.164 4.340 0.000 0.000 0.209 324 L C 2.607 179.596 176.870 0.198 0.000 1.094 324 L CA 1.066 55.978 54.840 0.120 0.000 0.763 324 L CB -0.309 41.721 42.059 -0.048 0.000 0.908 324 L HN 0.166 nan 8.230 nan 0.000 0.437 325 E N 0.317 120.608 120.200 0.152 0.000 2.028 325 E HA -0.167 4.184 4.350 0.000 0.000 0.191 325 E C 2.185 178.872 176.600 0.144 0.000 0.988 325 E CA 1.138 57.630 56.400 0.154 0.000 0.799 325 E CB -0.171 29.601 29.700 0.121 0.000 0.755 325 E HN 0.395 nan 8.360 nan 0.000 0.447 326 G N 1.302 110.171 108.800 0.115 0.000 2.432 326 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 326 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 326 G C 1.554 176.512 174.900 0.097 0.000 1.135 326 G CA 0.563 45.720 45.100 0.096 0.000 0.767 326 G HN 0.280 nan 8.290 nan 0.000 0.550 327 L N 1.284 122.574 121.223 0.113 0.000 2.072 327 L HA -0.077 4.263 4.340 0.000 0.000 0.205 327 L C 3.233 180.156 176.870 0.088 0.000 1.079 327 L CA 1.668 56.567 54.840 0.097 0.000 0.752 327 L CB -0.221 41.910 42.059 0.122 0.000 0.906 327 L HN 0.399 nan 8.230 nan 0.000 0.436 328 S N -0.517 115.281 115.700 0.164 0.000 2.442 328 S HA -0.152 4.318 4.470 0.000 0.000 0.236 328 S C 1.791 176.425 174.600 0.056 0.000 1.007 328 S CA 0.883 59.161 58.200 0.129 0.000 0.965 328 S CB -0.572 62.828 63.200 0.334 0.000 0.773 328 S HN 0.447 nan 8.310 nan 0.000 0.504 329 L N 0.209 121.483 121.223 0.085 0.000 2.270 329 L HA 0.159 4.499 4.340 0.000 0.000 0.210 329 L C 2.473 179.374 176.870 0.052 0.000 1.104 329 L CA 0.363 55.260 54.840 0.095 0.000 0.804 329 L CB -0.383 41.774 42.059 0.163 0.000 0.937 329 L HN 0.298 nan 8.230 nan 0.000 0.450 330 L N 0.318 121.561 121.223 0.032 0.000 2.240 330 L HA -0.063 4.277 4.340 0.000 0.000 0.211 330 L C 2.007 178.850 176.870 -0.044 0.000 1.106 330 L CA 1.512 56.361 54.840 0.015 0.000 0.793 330 L CB -0.334 41.736 42.059 0.018 0.000 0.927 330 L HN 0.304 nan 8.230 nan 0.000 0.446 331 L N -1.526 119.648 121.223 -0.081 0.000 2.650 331 L HA -0.076 4.264 4.340 0.000 0.000 0.235 331 L C 1.578 178.353 176.870 -0.159 0.000 1.149 331 L CA -0.184 54.590 54.840 -0.110 0.000 0.887 331 L CB -0.407 41.576 42.059 -0.127 0.000 1.021 331 L HN 0.313 nan 8.230 nan 0.000 0.441 332 C N -2.609 116.536 119.300 -0.259 0.000 3.685 332 C HA 0.253 4.713 4.460 0.000 0.000 0.513 332 C C 0.795 175.514 174.990 -0.452 0.000 1.448 332 C CA -0.393 58.378 59.018 -0.412 0.000 2.275 332 C CB 0.087 27.467 27.740 -0.600 0.000 3.373 332 C HN 0.344 nan 8.230 nan 0.000 0.627 333 H N 1.181 120.251 119.070 0.000 0.000 2.622 333 H HA 0.360 4.916 4.556 -0.000 0.000 0.363 333 H C -0.666 174.662 175.328 -0.000 0.000 1.151 333 H CA -0.327 55.722 56.048 0.001 0.000 1.184 333 H CB 0.793 30.558 29.762 0.005 0.000 1.643 333 H HN 0.196 nan 8.280 nan 0.000 0.531 334 K N 3.274 123.745 120.400 0.119 0.000 2.416 334 K HA 0.142 4.462 4.320 0.000 0.000 0.283 334 K C -1.962 174.674 176.600 0.059 0.000 1.037 334 K CA -1.112 55.212 56.287 0.061 0.000 0.995 334 K CB 0.222 32.747 32.500 0.042 0.000 0.938 334 K HN 0.428 nan 8.250 nan 0.000 0.475 335 P HA 0.378 nan 4.420 nan 0.000 0.284 335 P C -0.602 176.711 177.300 0.021 0.000 1.287 335 P CA -0.635 62.485 63.100 0.033 0.000 0.824 335 P CB 1.046 32.762 31.700 0.027 0.000 1.180 336 L N -0.908 120.325 121.223 0.017 0.000 2.260 336 L HA 0.631 4.971 4.340 0.000 0.000 0.265 336 L C 0.942 177.817 176.870 0.009 0.000 1.015 336 L CA -1.152 53.695 54.840 0.011 0.000 0.826 336 L CB 1.061 43.126 42.059 0.009 0.000 1.373 336 L HN 0.317 nan 8.230 nan 0.000 0.450 337 A N -0.145 122.678 122.820 0.006 0.000 2.797 337 A HA 0.240 4.560 4.320 0.000 0.000 0.287 337 A C -0.423 177.164 177.584 0.005 0.000 1.369 337 A CA -0.216 51.824 52.037 0.004 0.000 0.968 337 A CB -0.863 18.139 19.000 0.003 0.000 1.069 337 A HN 0.627 nan 8.150 nan 0.000 0.571 338 D N 0.000 120.404 120.400 0.006 0.000 6.856 338 D HA 0.000 4.640 4.640 0.000 0.000 0.175 338 D CA 0.000 54.004 54.000 0.006 0.000 0.868 338 D CB 0.000 40.804 40.800 0.006 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683