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 3exg_1_U DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXXPG VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.135 176.300 -0.274 0.000 1.140 0 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 0 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 1 F N 2.732 122.676 119.950 -0.011 0.000 2.385 1 F HA 0.874 5.401 4.527 -0.000 0.000 0.336 1 F C 1.262 177.057 175.800 -0.009 0.000 1.100 1 F CA -0.354 57.639 58.000 -0.011 0.000 1.116 1 F CB 1.547 40.540 39.000 -0.013 0.000 1.166 1 F HN 1.078 nan 8.300 nan 0.000 0.511 2 A N 2.380 125.342 122.820 0.236 0.000 2.377 2 A HA -0.001 4.319 4.320 -0.000 0.000 0.274 2 A C 0.812 178.458 177.584 0.102 0.000 1.178 2 A CA 0.514 52.621 52.037 0.117 0.000 0.836 2 A CB -0.085 18.963 19.000 0.081 0.000 1.111 2 A HN 0.849 nan 8.150 nan 0.000 0.517 3 N N -1.092 117.639 118.700 0.053 0.000 2.118 3 N HA 0.177 4.917 4.740 -0.000 0.000 0.226 3 N C -1.385 174.137 175.510 0.020 0.000 1.305 3 N CA 0.709 53.781 53.050 0.037 0.000 0.890 3 N CB 0.742 39.246 38.487 0.029 0.000 1.118 3 N HN 0.792 nan 8.380 nan 0.000 0.511 4 D N -1.497 118.916 120.400 0.022 0.000 3.072 4 D HA 0.383 5.023 4.640 -0.000 0.000 0.282 4 D C -1.507 174.791 176.300 -0.004 0.000 1.110 4 D CA -0.694 53.322 54.000 0.027 0.000 0.723 4 D CB 0.642 41.455 40.800 0.021 0.000 1.350 4 D HN -0.051 nan 8.370 nan 0.000 0.451 5 A N 0.063 122.867 122.820 -0.026 0.000 2.602 5 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 5 A C -1.078 176.312 177.584 -0.324 0.000 1.114 5 A CA -0.609 51.299 52.037 -0.216 0.000 0.683 5 A CB 1.919 20.704 19.000 -0.358 0.000 1.281 5 A HN 0.460 nan 8.150 nan 0.000 0.416 6 T N 0.851 115.121 114.554 -0.473 0.000 2.867 6 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 6 T C -1.129 173.221 174.700 -0.583 0.000 1.000 6 T CA 0.313 62.229 62.100 -0.307 0.000 1.042 6 T CB 0.118 68.893 68.868 -0.155 0.000 0.973 6 T HN 0.339 nan 8.240 nan 0.000 0.465 7 F N 0.602 120.559 119.950 0.012 0.000 2.611 7 F HA 0.470 4.997 4.527 -0.000 0.000 0.324 7 F C 0.584 176.388 175.800 0.007 0.000 1.061 7 F CA -1.199 56.806 58.000 0.010 0.000 0.954 7 F CB 1.527 40.534 39.000 0.012 0.000 1.301 7 F HN 0.398 nan 8.300 nan 0.000 0.482 8 E N 2.584 122.911 120.200 0.212 0.000 2.174 8 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 8 E C -0.872 175.788 176.600 0.100 0.000 0.992 8 E CA -0.525 55.942 56.400 0.112 0.000 0.803 8 E CB 1.622 31.366 29.700 0.074 0.000 1.090 8 E HN 0.443 nan 8.360 nan 0.000 0.396 9 I N -0.424 120.183 120.570 0.061 0.000 2.603 9 I HA 0.438 4.608 4.170 -0.000 0.000 0.300 9 I C 0.052 176.173 176.117 0.007 0.000 1.017 9 I CA -1.197 60.122 61.300 0.031 0.000 1.098 9 I CB 1.644 39.658 38.000 0.024 0.000 1.279 9 I HN 0.300 nan 8.210 nan 0.000 0.437 10 K N 4.354 124.750 120.400 -0.007 0.000 2.561 10 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 10 K C -0.393 176.187 176.600 -0.033 0.000 0.975 10 K CA 0.169 56.445 56.287 -0.019 0.000 1.024 10 K CB 0.628 33.112 32.500 -0.028 0.000 0.883 10 K HN 0.852 nan 8.250 nan 0.000 0.496 11 K N 2.614 122.991 120.400 -0.038 0.000 2.144 11 K HA 0.285 4.605 4.320 -0.000 0.000 0.270 11 K C -0.592 175.965 176.600 -0.073 0.000 1.005 11 K CA -0.937 55.316 56.287 -0.056 0.000 0.932 11 K CB 0.896 33.368 32.500 -0.045 0.000 1.021 11 K HN 0.415 nan 8.250 nan 0.000 0.462 12 C N 1.920 121.160 119.300 -0.100 0.000 2.443 12 C HA 0.283 4.743 4.460 -0.000 0.000 0.369 12 C C -0.029 174.900 174.990 -0.102 0.000 1.241 12 C CA -1.032 57.916 59.018 -0.117 0.000 2.413 12 C CB -0.052 27.607 27.740 -0.135 0.000 2.451 12 C HN 0.786 nan 8.230 nan 0.000 0.595 13 D N 1.264 121.576 120.400 -0.146 0.000 2.382 13 D HA 0.307 4.947 4.640 -0.000 0.000 0.245 13 D C -0.307 176.030 176.300 0.062 0.000 1.120 13 D CA 0.400 54.353 54.000 -0.078 0.000 0.890 13 D CB 0.764 41.439 40.800 -0.208 0.000 1.201 13 D HN 0.397 nan 8.370 nan 0.000 0.433 14 L N 1.348 122.681 121.223 0.184 0.000 2.334 14 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 14 L C -0.327 176.731 176.870 0.313 0.000 1.020 14 L CA -0.773 54.186 54.840 0.199 0.000 0.812 14 L CB 1.556 43.665 42.059 0.082 0.000 1.264 14 L HN 0.430 nan 8.230 nan 0.000 0.439 15 H N 3.077 122.220 119.070 0.122 0.000 3.078 15 H HA 0.371 4.927 4.556 0.000 0.000 0.319 15 H C -0.492 174.829 175.328 -0.011 0.000 0.995 15 H CA -0.567 55.472 56.048 -0.015 0.000 1.417 15 H CB 0.461 30.102 29.762 -0.201 0.000 1.598 15 H HN 0.506 nan 8.280 nan 0.000 0.515 16 R N 3.191 123.446 120.500 -0.408 0.000 3.776 16 R HA -0.136 4.204 4.340 -0.000 0.000 0.312 16 R C -1.158 175.107 176.300 -0.059 0.000 1.181 16 R CA 0.812 56.751 56.100 -0.269 0.000 0.836 16 R CB -1.773 28.333 30.300 -0.323 0.000 1.324 16 R HN 0.481 nan 8.270 nan 0.000 0.501 17 L N -0.557 120.664 121.223 -0.002 0.000 2.410 17 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 17 L C 1.400 178.311 176.870 0.069 0.000 0.983 17 L CA -0.575 54.313 54.840 0.081 0.000 0.822 17 L CB 2.007 44.148 42.059 0.137 0.000 1.285 17 L HN -0.001 nan 8.230 nan 0.000 0.409 18 E N 1.365 121.615 120.200 0.084 0.000 2.158 18 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 18 E C -0.259 176.380 176.600 0.064 0.000 0.982 18 E CA 0.756 57.194 56.400 0.063 0.000 0.823 18 E CB 0.521 30.255 29.700 0.057 0.000 0.766 18 E HN 0.655 nan 8.360 nan 0.000 0.468 19 E N -1.089 119.169 120.200 0.096 0.000 2.331 19 E HA 0.531 4.881 4.350 -0.000 0.000 0.275 19 E C -0.329 176.291 176.600 0.034 0.000 0.895 19 E CA -0.922 55.512 56.400 0.058 0.000 0.753 19 E CB 1.813 31.550 29.700 0.062 0.000 1.216 19 E HN 0.025 nan 8.360 nan 0.000 0.434 20 G N 1.552 110.262 108.800 -0.149 0.000 2.606 20 G HA2 0.579 4.539 3.960 -0.000 0.000 0.262 20 G HA3 0.579 4.539 3.960 -0.000 0.000 0.262 20 G C -2.315 172.172 174.900 -0.687 0.000 1.394 20 G CA -1.426 43.342 45.100 -0.554 0.000 1.044 20 G HN 0.522 nan 8.290 nan 0.000 0.553 21 P HA 0.275 nan 4.420 nan 0.000 0.274 21 P C -2.475 174.721 177.300 -0.173 0.000 1.237 21 P CA -1.051 61.767 63.100 -0.469 0.000 0.793 21 P CB 0.212 31.701 31.700 -0.352 0.000 0.977 22 P HA -0.034 nan 4.420 nan 0.000 0.268 22 P C 0.789 178.078 177.300 -0.018 0.000 1.208 22 P CA 0.093 63.188 63.100 -0.009 0.000 0.777 22 P CB 0.179 31.899 31.700 0.032 0.000 0.875 23 V N -1.388 118.520 119.914 -0.009 0.000 3.633 23 V HA 0.176 4.296 4.120 -0.000 0.000 0.283 23 V C 0.792 176.898 176.094 0.020 0.000 1.305 23 V CA 0.425 62.722 62.300 -0.004 0.000 1.153 23 V CB -0.771 31.048 31.823 -0.007 0.000 0.950 23 V HN 0.663 nan 8.190 nan 0.000 0.432 24 T N -0.254 114.319 114.554 0.032 0.000 2.956 24 T HA 0.582 4.932 4.350 -0.000 0.000 0.312 24 T C -0.837 173.902 174.700 0.065 0.000 1.151 24 T CA 0.243 62.373 62.100 0.050 0.000 1.024 24 T CB 2.191 71.078 68.868 0.031 0.000 1.140 24 T HN 0.466 nan 8.240 nan 0.000 0.473 25 T N 2.118 116.730 114.554 0.097 0.000 2.868 25 T HA 0.663 5.013 4.350 -0.000 0.000 0.306 25 T C -1.640 173.145 174.700 0.142 0.000 1.224 25 T CA -0.405 61.762 62.100 0.113 0.000 1.012 25 T CB 1.486 70.427 68.868 0.120 0.000 1.221 25 T HN 0.471 nan 8.240 nan 0.000 0.499 26 V N 4.555 124.542 119.914 0.123 0.000 2.370 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.283 26 V C -0.262 175.923 176.094 0.152 0.000 1.023 26 V CA -0.886 61.485 62.300 0.117 0.000 0.857 26 V CB 1.451 33.312 31.823 0.064 0.000 0.985 26 V HN 0.735 nan 8.190 nan 0.000 0.443 27 L N 6.204 127.554 121.223 0.212 0.000 2.276 27 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 27 L C 0.416 177.347 176.870 0.102 0.000 1.024 27 L CA -0.019 54.932 54.840 0.184 0.000 0.826 27 L CB 1.678 43.903 42.059 0.277 0.000 1.211 27 L HN 0.860 nan 8.230 nan 0.000 0.422 28 T N 2.506 117.073 114.554 0.022 0.000 2.869 28 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 28 T C 1.340 176.010 174.700 -0.050 0.000 0.987 28 T CA -0.448 61.648 62.100 -0.008 0.000 1.109 28 T CB 1.168 70.024 68.868 -0.020 0.000 0.932 28 T HN 0.742 nan 8.240 nan 0.000 0.518 29 R N 2.001 122.480 120.500 -0.035 0.000 2.112 29 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 29 R C 1.983 178.220 176.300 -0.104 0.000 1.137 29 R CA 2.483 58.539 56.100 -0.073 0.000 0.944 29 R CB -0.731 29.538 30.300 -0.053 0.000 0.857 29 R HN 0.994 nan 8.270 nan 0.000 0.435 30 E N 0.032 120.184 120.200 -0.080 0.000 2.051 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 30 E C 1.462 177.972 176.600 -0.150 0.000 0.991 30 E CA 1.522 57.870 56.400 -0.086 0.000 0.799 30 E CB -0.139 29.529 29.700 -0.052 0.000 0.748 30 E HN 0.313 nan 8.360 nan 0.000 0.449 31 D N -0.133 120.146 120.400 -0.202 0.000 2.120 31 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 31 D C 1.905 177.821 176.300 -0.640 0.000 0.994 31 D CA 1.771 55.522 54.000 -0.415 0.000 0.838 31 D CB -0.893 39.679 40.800 -0.380 0.000 0.976 31 D HN 0.397 nan 8.370 nan 0.000 0.447 32 G N 0.699 109.228 108.800 -0.451 0.000 2.550 32 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.222 32 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.222 32 G C 1.673 176.488 174.900 -0.141 0.000 1.113 32 G CA 0.717 45.652 45.100 -0.274 0.000 0.748 32 G HN 0.231 nan 8.290 nan 0.000 0.585 33 L N 0.083 121.218 121.223 -0.146 0.000 2.291 33 L HA 0.154 4.494 4.340 -0.000 0.000 0.214 33 L C 2.641 179.519 176.870 0.013 0.000 1.120 33 L CA 1.630 56.440 54.840 -0.052 0.000 0.799 33 L CB -0.178 41.832 42.059 -0.081 0.000 0.925 33 L HN 0.269 nan 8.230 nan 0.000 0.446 34 K N -1.805 118.548 120.400 -0.078 0.000 2.076 34 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 34 K C 2.031 178.711 176.600 0.133 0.000 1.051 34 K CA 1.099 57.380 56.287 -0.009 0.000 0.949 34 K CB -0.079 32.368 32.500 -0.088 0.000 0.726 34 K HN 0.140 nan 8.250 nan 0.000 0.443 35 Y N -0.282 120.039 120.300 0.035 0.000 2.220 35 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 35 Y C 2.265 178.184 175.900 0.032 0.000 1.129 35 Y CA 0.487 58.598 58.100 0.017 0.000 1.161 35 Y CB -1.301 37.163 38.460 0.006 0.000 0.997 35 Y HN 0.147 nan 8.280 nan 0.000 0.522 36 Y N 1.266 121.638 120.300 0.120 0.000 2.030 36 Y HA -0.320 4.230 4.550 -0.000 0.000 0.274 36 Y C 2.919 178.844 175.900 0.042 0.000 1.153 36 Y CA 2.514 60.642 58.100 0.047 0.000 1.115 36 Y CB -0.454 38.006 38.460 0.000 0.000 0.969 36 Y HN -0.011 nan 8.280 nan 0.000 0.488 37 R N -0.127 120.463 120.500 0.149 0.000 2.154 37 R HA -0.247 4.093 4.340 -0.000 0.000 0.248 37 R C 2.215 178.523 176.300 0.014 0.000 1.155 37 R CA 2.074 58.204 56.100 0.050 0.000 0.979 37 R CB -0.341 30.026 30.300 0.112 0.000 0.869 37 R HN 0.492 nan 8.270 nan 0.000 0.452 38 M N -0.420 119.223 119.600 0.071 0.000 2.156 38 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 38 M C 2.273 178.593 176.300 0.033 0.000 1.067 38 M CA 1.536 56.917 55.300 0.136 0.000 1.131 38 M CB -0.016 32.665 32.600 0.136 0.000 1.368 38 M HN 0.235 nan 8.290 nan 0.000 0.416 39 M N -0.695 118.859 119.600 -0.076 0.000 2.117 39 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 39 M C 2.098 178.276 176.300 -0.203 0.000 1.065 39 M CA 1.485 56.696 55.300 -0.147 0.000 1.114 39 M CB -0.759 31.739 32.600 -0.171 0.000 1.361 39 M HN 0.247 nan 8.290 nan 0.000 0.408 40 Q N -0.014 119.604 119.800 -0.305 0.000 2.170 40 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 40 Q C 2.026 177.907 176.000 -0.198 0.000 0.976 40 Q CA 1.738 57.374 55.803 -0.278 0.000 0.858 40 Q CB -0.455 28.078 28.738 -0.342 0.000 0.907 40 Q HN 0.530 nan 8.270 nan 0.000 0.433 41 T N 0.473 114.908 114.554 -0.197 0.000 2.708 41 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 41 T C 2.029 176.518 174.700 -0.353 0.000 1.037 41 T CA 1.269 63.197 62.100 -0.286 0.000 1.146 41 T CB -0.262 68.372 68.868 -0.391 0.000 0.865 41 T HN 0.041 nan 8.240 nan 0.000 0.435 42 V N 1.636 121.371 119.914 -0.300 0.000 2.343 42 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 42 V C 2.675 178.668 176.094 -0.168 0.000 1.051 42 V CA 1.725 63.883 62.300 -0.237 0.000 1.036 42 V CB -0.551 31.187 31.823 -0.142 0.000 0.654 42 V HN 0.261 nan 8.190 nan 0.000 0.451 43 R N 0.601 121.014 120.500 -0.145 0.000 2.070 43 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 43 R C 2.340 178.594 176.300 -0.076 0.000 1.137 43 R CA 1.664 57.709 56.100 -0.090 0.000 0.945 43 R CB -0.513 29.745 30.300 -0.071 0.000 0.845 43 R HN 0.290 nan 8.270 nan 0.000 0.430 44 R N 0.313 120.753 120.500 -0.099 0.000 2.096 44 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 44 R C 2.225 178.471 176.300 -0.089 0.000 1.127 44 R CA 1.726 57.779 56.100 -0.079 0.000 0.968 44 R CB -0.976 29.272 30.300 -0.086 0.000 0.861 44 R HN 0.452 nan 8.270 nan 0.000 0.440 45 M N 0.962 120.478 119.600 -0.139 0.000 2.086 45 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 45 M C 1.422 177.672 176.300 -0.082 0.000 1.067 45 M CA 1.759 56.978 55.300 -0.135 0.000 1.116 45 M CB -0.040 32.429 32.600 -0.218 0.000 1.348 45 M HN -0.086 nan 8.290 nan 0.000 0.407 46 E N 0.897 121.055 120.200 -0.070 0.000 2.085 46 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 46 E C 2.100 178.665 176.600 -0.060 0.000 0.994 46 E CA 1.413 57.782 56.400 -0.051 0.000 0.801 46 E CB -0.670 28.994 29.700 -0.060 0.000 0.743 46 E HN 0.603 nan 8.360 nan 0.000 0.453 47 L N 0.602 121.808 121.223 -0.028 0.000 2.093 47 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 47 L C 2.474 179.342 176.870 -0.003 0.000 1.085 47 L CA 1.106 55.948 54.840 0.004 0.000 0.755 47 L CB -0.402 41.679 42.059 0.036 0.000 0.904 47 L HN 0.053 nan 8.230 nan 0.000 0.435 48 K N 0.805 121.196 120.400 -0.016 0.000 2.148 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 48 K C 1.958 178.556 176.600 -0.002 0.000 1.050 48 K CA 1.439 57.720 56.287 -0.009 0.000 0.942 48 K CB -0.239 32.248 32.500 -0.021 0.000 0.724 48 K HN 0.217 nan 8.250 nan 0.000 0.446 49 A N 0.722 123.532 122.820 -0.017 0.000 1.873 49 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 49 A C 2.046 179.642 177.584 0.020 0.000 1.186 49 A CA 1.977 54.011 52.037 -0.006 0.000 0.616 49 A CB -0.995 17.992 19.000 -0.022 0.000 0.823 49 A HN 0.526 nan 8.150 nan 0.000 0.442 50 D N -0.819 119.565 120.400 -0.026 0.000 2.149 50 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 50 D C 2.061 178.418 176.300 0.096 0.000 0.990 50 D CA 1.715 55.715 54.000 0.000 0.000 0.839 50 D CB -0.224 40.533 40.800 -0.070 0.000 0.948 50 D HN 0.626 nan 8.370 nan 0.000 0.460 51 Q N -0.475 119.363 119.800 0.064 0.000 2.083 51 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 51 Q C 2.344 178.383 176.000 0.065 0.000 0.969 51 Q CA 0.796 56.636 55.803 0.062 0.000 0.838 51 Q CB -0.092 28.669 28.738 0.039 0.000 0.900 51 Q HN 0.355 nan 8.270 nan 0.000 0.436 52 L N -0.203 121.059 121.223 0.065 0.000 2.201 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 52 L C 2.179 179.104 176.870 0.091 0.000 1.105 52 L CA 0.979 55.853 54.840 0.057 0.000 0.775 52 L CB -0.308 41.778 42.059 0.046 0.000 0.913 52 L HN 0.355 nan 8.230 nan 0.000 0.440 53 Y N 0.517 120.807 120.300 -0.018 0.000 2.269 53 Y HA -0.139 4.411 4.550 0.000 0.000 0.294 53 Y C 2.503 178.394 175.900 -0.015 0.000 1.120 53 Y CA 1.162 59.250 58.100 -0.019 0.000 1.159 53 Y CB 0.108 38.556 38.460 -0.021 0.000 1.024 53 Y HN -0.080 nan 8.280 nan 0.000 0.532 54 K N 0.086 120.540 120.400 0.090 0.000 2.144 54 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 54 K C 1.719 178.274 176.600 -0.074 0.000 1.047 54 K CA 2.238 58.521 56.287 -0.006 0.000 0.927 54 K CB -0.192 32.337 32.500 0.048 0.000 0.716 54 K HN 0.529 nan 8.250 nan 0.000 0.454 55 Q N -0.248 119.520 119.800 -0.053 0.000 2.403 55 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 55 Q C -0.159 175.785 176.000 -0.093 0.000 0.932 55 Q CA 0.097 55.865 55.803 -0.059 0.000 0.945 55 Q CB 0.659 29.380 28.738 -0.029 0.000 1.045 55 Q HN 0.062 nan 8.270 nan 0.000 0.511 56 K N -1.176 119.131 120.400 -0.155 0.000 3.553 56 K HA -0.174 4.146 4.320 -0.000 0.000 0.303 56 K C 0.604 177.142 176.600 -0.104 0.000 1.327 56 K CA 0.654 56.834 56.287 -0.177 0.000 0.983 56 K CB -1.911 30.503 32.500 -0.142 0.000 1.275 56 K HN 0.232 nan 8.250 nan 0.000 0.453 57 I N 0.555 121.089 120.570 -0.060 0.000 2.916 57 I HA -0.047 4.123 4.170 -0.000 0.000 0.267 57 I C 1.134 177.245 176.117 -0.009 0.000 1.263 57 I CA 0.927 62.208 61.300 -0.032 0.000 1.471 57 I CB -0.566 37.423 38.000 -0.018 0.000 1.089 57 I HN 0.137 nan 8.210 nan 0.000 0.468 58 I N 1.583 122.161 120.570 0.014 0.000 2.436 58 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 58 I C 0.204 176.362 176.117 0.068 0.000 1.010 58 I CA -0.575 60.780 61.300 0.092 0.000 1.098 58 I CB 1.634 39.773 38.000 0.232 0.000 1.266 58 I HN -0.027 nan 8.210 nan 0.000 0.434 59 R N 3.088 123.616 120.500 0.045 0.000 2.875 59 R HA 0.811 5.151 4.340 -0.000 0.000 0.251 59 R C 0.523 176.836 176.300 0.023 0.000 1.123 59 R CA -0.388 55.705 56.100 -0.012 0.000 1.064 59 R CB 1.252 31.519 30.300 -0.055 0.000 1.205 59 R HN 0.825 nan 8.270 nan 0.000 0.503 60 G N 0.518 109.263 108.800 -0.091 0.000 2.527 60 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.268 60 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.268 60 G C -0.573 174.173 174.900 -0.258 0.000 1.175 60 G CA -0.097 44.814 45.100 -0.316 0.000 0.962 60 G HN 0.370 nan 8.290 nan 0.000 0.560 61 F N -0.267 119.711 119.950 0.048 0.000 2.380 61 F HA 0.672 5.199 4.527 0.000 0.000 0.321 61 F C 1.014 176.724 175.800 -0.151 0.000 1.103 61 F CA -0.308 57.629 58.000 -0.104 0.000 1.067 61 F CB 1.697 40.646 39.000 -0.084 0.000 1.265 61 F HN 0.753 nan 8.300 nan 0.000 0.517 62 C N 1.890 121.046 119.300 -0.240 0.000 3.199 62 C HA 0.377 4.837 4.460 -0.000 0.000 0.376 62 C C -1.416 173.328 174.990 -0.410 0.000 1.023 62 C CA -0.484 58.361 59.018 -0.289 0.000 1.304 62 C CB -1.576 25.681 27.740 -0.804 0.000 1.676 62 C HN 0.831 nan 8.230 nan 0.000 0.553 63 H N 3.546 122.530 119.070 -0.144 0.000 2.488 63 H HA 0.648 5.204 4.556 0.000 0.000 0.322 63 H C -0.142 175.026 175.328 -0.267 0.000 1.078 63 H CA -0.013 55.928 56.048 -0.177 0.000 1.260 63 H CB 0.981 30.689 29.762 -0.090 0.000 1.425 63 H HN 0.560 nan 8.280 nan 0.000 0.471 64 L N 2.691 123.857 121.223 -0.095 0.000 2.322 64 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 64 L C 0.536 177.355 176.870 -0.084 0.000 1.036 64 L CA -0.868 53.887 54.840 -0.142 0.000 0.807 64 L CB 1.374 43.270 42.059 -0.272 0.000 1.226 64 L HN 0.854 nan 8.230 nan 0.000 0.433 65 C N -1.767 117.472 119.300 -0.102 0.000 2.589 65 C HA 0.209 4.669 4.460 -0.000 0.000 0.307 65 C C 0.499 175.415 174.990 -0.124 0.000 1.328 65 C CA -0.923 58.035 59.018 -0.099 0.000 1.742 65 C CB -1.742 25.930 27.740 -0.113 0.000 2.037 65 C HN 0.760 nan 8.230 nan 0.000 0.592 66 D N 0.348 120.692 120.400 -0.092 0.000 2.350 66 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 66 D C 1.229 177.297 176.300 -0.386 0.000 1.119 66 D CA 0.576 54.501 54.000 -0.125 0.000 0.886 66 D CB 1.146 41.968 40.800 0.038 0.000 1.195 66 D HN 0.765 nan 8.370 nan 0.000 0.437 67 G N 2.548 110.982 108.800 -0.609 0.000 2.217 67 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 67 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 67 G C 0.690 175.350 174.900 -0.400 0.000 0.990 67 G CA 0.281 44.802 45.100 -0.966 0.000 0.627 67 G HN 0.555 nan 8.290 nan 0.000 0.522 68 Q N -0.330 119.306 119.800 -0.274 0.000 2.179 68 Q HA 0.306 4.646 4.340 -0.000 0.000 0.213 68 Q C 1.528 177.414 176.000 -0.191 0.000 0.833 68 Q CA 0.169 55.860 55.803 -0.187 0.000 0.990 68 Q CB 0.401 29.048 28.738 -0.151 0.000 1.132 68 Q HN 0.568 nan 8.270 nan 0.000 0.493 69 E N 1.105 121.188 120.200 -0.195 0.000 2.265 69 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 69 E C 1.747 178.231 176.600 -0.193 0.000 0.996 69 E CA 1.027 57.306 56.400 -0.201 0.000 0.832 69 E CB -0.049 29.550 29.700 -0.168 0.000 0.756 69 E HN 0.374 nan 8.360 nan 0.000 0.491 70 A N -0.080 122.646 122.820 -0.157 0.000 2.125 70 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 70 A C 2.029 179.520 177.584 -0.156 0.000 1.156 70 A CA 1.027 52.979 52.037 -0.142 0.000 0.671 70 A CB -0.574 18.364 19.000 -0.104 0.000 0.794 70 A HN 0.385 nan 8.150 nan 0.000 0.459 71 C N -1.399 117.798 119.300 -0.170 0.000 2.602 71 C HA -0.063 4.397 4.460 -0.000 0.000 0.282 71 C C 2.953 177.815 174.990 -0.214 0.000 1.313 71 C CA 0.530 59.467 59.018 -0.135 0.000 1.699 71 C CB -1.195 26.499 27.740 -0.077 0.000 2.124 71 C HN 0.865 nan 8.230 nan 0.000 0.509 72 C N 0.356 119.368 119.300 -0.479 0.000 2.450 72 C HA 0.053 4.513 4.460 -0.000 0.000 0.279 72 C C 2.479 177.254 174.990 -0.359 0.000 1.335 72 C CA 0.465 59.050 59.018 -0.722 0.000 1.749 72 C CB -1.740 25.152 27.740 -1.413 0.000 1.963 72 C HN 0.412 nan 8.230 nan 0.000 0.501 73 V N 2.304 122.041 119.914 -0.295 0.000 2.453 73 V HA 0.037 4.157 4.120 -0.000 0.000 0.247 73 V C 2.976 178.890 176.094 -0.300 0.000 1.048 73 V CA 2.275 64.425 62.300 -0.251 0.000 1.049 73 V CB -1.563 30.137 31.823 -0.205 0.000 0.672 73 V HN 0.658 nan 8.190 nan 0.000 0.457 74 G N -0.164 108.481 108.800 -0.259 0.000 2.418 74 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 74 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 74 G C 1.510 176.312 174.900 -0.164 0.000 1.158 74 G CA 0.803 45.756 45.100 -0.244 0.000 0.771 74 G HN 0.373 nan 8.290 nan 0.000 0.545 75 L N 0.398 121.567 121.223 -0.091 0.000 2.005 75 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 75 L C 2.650 179.507 176.870 -0.021 0.000 1.072 75 L CA 1.747 56.584 54.840 -0.006 0.000 0.744 75 L CB -0.772 41.353 42.059 0.111 0.000 0.895 75 L HN 0.224 nan 8.230 nan 0.000 0.433 76 E N -0.218 119.953 120.200 -0.048 0.000 2.171 76 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 76 E C 2.022 178.582 176.600 -0.066 0.000 0.997 76 E CA 1.312 57.677 56.400 -0.058 0.000 0.810 76 E CB -0.200 29.441 29.700 -0.099 0.000 0.738 76 E HN 0.422 nan 8.360 nan 0.000 0.467 77 A N -0.763 121.977 122.820 -0.133 0.000 2.239 77 A HA 0.130 4.450 4.320 -0.000 0.000 0.209 77 A C 1.892 179.462 177.584 -0.023 0.000 1.171 77 A CA 1.128 53.098 52.037 -0.111 0.000 0.768 77 A CB -0.299 18.457 19.000 -0.406 0.000 0.790 77 A HN 0.310 nan 8.150 nan 0.000 0.478 78 G N -0.546 108.243 108.800 -0.019 0.000 3.274 78 G HA2 0.468 4.428 3.960 -0.000 0.000 0.250 78 G HA3 0.468 4.428 3.960 -0.000 0.000 0.250 78 G C 0.277 175.193 174.900 0.026 0.000 1.024 78 G CA 0.475 45.585 45.100 0.016 0.000 0.840 78 G HN 0.646 nan 8.290 nan 0.000 0.522 79 I N -2.734 117.847 120.570 0.018 0.000 3.074 79 I HA 0.607 4.777 4.170 -0.000 0.000 0.310 79 I C -1.422 174.701 176.117 0.010 0.000 1.153 79 I CA -1.555 59.757 61.300 0.020 0.000 0.993 79 I CB 1.900 39.915 38.000 0.024 0.000 1.237 79 I HN -0.148 nan 8.210 nan 0.000 0.443 80 N N 3.143 121.847 118.700 0.007 0.000 2.508 80 N HA 0.402 5.142 4.740 -0.000 0.000 0.285 80 N C -2.034 173.460 175.510 -0.027 0.000 1.144 80 N CA -1.409 51.638 53.050 -0.005 0.000 0.978 80 N CB 0.486 38.972 38.487 -0.000 0.000 1.180 80 N HN 0.486 nan 8.380 nan 0.000 0.484 81 P HA -0.175 nan 4.420 nan 0.000 0.222 81 P C 0.525 177.771 177.300 -0.089 0.000 1.142 81 P CA 1.329 64.393 63.100 -0.060 0.000 0.788 81 P CB -0.182 31.487 31.700 -0.052 0.000 0.767 82 T N -4.699 109.809 114.554 -0.077 0.000 3.129 82 T HA 0.076 4.426 4.350 -0.000 0.000 0.251 82 T C 0.490 175.075 174.700 -0.192 0.000 1.117 82 T CA -0.199 61.832 62.100 -0.116 0.000 1.034 82 T CB -0.370 68.475 68.868 -0.037 0.000 0.968 82 T HN -0.005 nan 8.240 nan 0.000 0.526 83 D N 1.543 121.870 120.400 -0.122 0.000 2.354 83 D HA 0.274 4.914 4.640 -0.000 0.000 0.247 83 D C 0.209 176.419 176.300 -0.149 0.000 1.138 83 D CA -0.267 53.708 54.000 -0.041 0.000 0.958 83 D CB 0.531 41.351 40.800 0.033 0.000 1.144 83 D HN 0.378 nan 8.370 nan 0.000 0.458 84 H N 0.033 119.170 119.070 0.112 0.000 2.499 84 H HA 0.600 5.156 4.556 -0.000 0.000 0.340 84 H C -0.544 174.880 175.328 0.161 0.000 1.148 84 H CA -0.779 55.385 56.048 0.194 0.000 1.215 84 H CB 2.353 32.301 29.762 0.310 0.000 1.529 84 H HN 0.186 nan 8.280 nan 0.000 0.510 85 L N 3.162 124.571 121.223 0.309 0.000 2.455 85 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 85 L C -1.670 175.341 176.870 0.236 0.000 0.968 85 L CA -0.688 54.279 54.840 0.211 0.000 0.827 85 L CB 2.352 44.493 42.059 0.136 0.000 1.317 85 L HN 0.631 nan 8.230 nan 0.000 0.407 86 I N 2.931 123.546 120.570 0.076 0.000 2.769 86 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 86 I C -0.898 175.137 176.117 -0.136 0.000 1.128 86 I CA 0.060 61.338 61.300 -0.036 0.000 1.031 86 I CB 2.542 40.540 38.000 -0.004 0.000 1.235 86 I HN 0.785 nan 8.210 nan 0.000 0.423 87 T N 3.414 117.852 114.554 -0.192 0.000 2.647 87 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 87 T C -0.118 174.455 174.700 -0.212 0.000 1.126 87 T CA 0.302 62.263 62.100 -0.230 0.000 1.040 87 T CB 1.332 69.988 68.868 -0.353 0.000 1.472 87 T HN 0.751 nan 8.240 nan 0.000 0.500 88 A N 0.179 122.831 122.820 -0.280 0.000 3.155 88 A HA 0.483 4.803 4.320 -0.000 0.000 0.170 88 A C 0.714 178.104 177.584 -0.322 0.000 2.084 88 A CA 0.767 52.571 52.037 -0.389 0.000 1.019 88 A CB -0.842 17.714 19.000 -0.739 0.000 1.912 88 A HN 1.066 nan 8.150 nan 0.000 0.816 89 Y N -2.063 118.119 120.300 -0.197 0.000 2.467 89 Y HA 0.503 5.053 4.550 0.000 0.000 0.250 89 Y C 1.059 176.820 175.900 -0.232 0.000 1.155 89 Y CA -0.209 57.754 58.100 -0.229 0.000 1.249 89 Y CB -0.233 38.013 38.460 -0.358 0.000 1.146 89 Y HN 0.326 nan 8.280 nan 0.000 0.524 90 R N 1.417 121.856 120.500 -0.102 0.000 4.048 90 R HA 0.572 4.912 4.340 -0.000 0.000 0.290 90 R C 0.475 176.754 176.300 -0.036 0.000 1.519 90 R CA 0.251 56.312 56.100 -0.065 0.000 1.446 90 R CB -0.253 30.000 30.300 -0.079 0.000 1.455 90 R HN 0.398 nan 8.270 nan 0.000 0.706 91 A N -0.072 122.756 122.820 0.013 0.000 2.348 91 A HA 0.077 4.397 4.320 -0.000 0.000 0.224 91 A C 0.955 178.711 177.584 0.286 0.000 1.227 91 A CA 0.050 52.232 52.037 0.241 0.000 0.885 91 A CB -0.193 19.002 19.000 0.323 0.000 0.933 91 A HN 0.711 nan 8.150 nan 0.000 0.506 92 H N -0.409 118.732 119.070 0.117 0.000 2.352 92 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 92 H C 2.362 177.699 175.328 0.017 0.000 1.097 92 H CA 0.785 56.867 56.048 0.058 0.000 1.311 92 H CB 0.076 29.849 29.762 0.017 0.000 1.377 92 H HN 0.516 nan 8.280 nan 0.000 0.504 93 G N 0.364 109.206 108.800 0.069 0.000 2.402 93 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 93 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 93 G C 1.232 176.052 174.900 -0.133 0.000 1.162 93 G CA 0.576 45.631 45.100 -0.076 0.000 0.777 93 G HN 0.233 nan 8.290 nan 0.000 0.539 94 F N 1.599 121.485 119.950 -0.106 0.000 2.134 94 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 94 F C 3.103 178.567 175.800 -0.559 0.000 1.097 94 F CA 1.684 59.507 58.000 -0.295 0.000 1.264 94 F CB -0.732 38.117 39.000 -0.251 0.000 1.001 94 F HN 0.037 nan 8.300 nan 0.000 0.479 95 T N -0.002 114.381 114.554 -0.284 0.000 2.788 95 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 95 T C 1.711 176.327 174.700 -0.140 0.000 1.044 95 T CA 1.395 63.289 62.100 -0.343 0.000 1.139 95 T CB -0.602 68.282 68.868 0.026 0.000 0.867 95 T HN 0.240 nan 8.240 nan 0.000 0.454 96 F N 2.617 122.464 119.950 -0.173 0.000 2.118 96 F HA -0.078 4.449 4.527 0.000 0.000 0.293 96 F C 2.607 178.315 175.800 -0.152 0.000 1.102 96 F CA 1.676 59.596 58.000 -0.134 0.000 1.247 96 F CB -1.079 37.856 39.000 -0.109 0.000 1.017 96 F HN 0.186 nan 8.300 nan 0.000 0.475 97 T N -1.539 112.831 114.554 -0.307 0.000 2.969 97 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 97 T C 1.666 176.151 174.700 -0.359 0.000 1.127 97 T CA 0.995 62.858 62.100 -0.396 0.000 1.102 97 T CB -0.491 68.228 68.868 -0.247 0.000 0.855 97 T HN 0.245 nan 8.240 nan 0.000 0.536 98 R N 0.164 120.458 120.500 -0.343 0.000 2.586 98 R HA 0.382 4.722 4.340 -0.000 0.000 0.336 98 R C 1.528 177.701 176.300 -0.212 0.000 1.060 98 R CA 0.529 56.472 56.100 -0.261 0.000 1.079 98 R CB 0.612 30.715 30.300 -0.327 0.000 1.317 98 R HN 0.611 nan 8.270 nan 0.000 0.568 99 G N 0.478 109.123 108.800 -0.258 0.000 2.391 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 99 G C -0.158 174.666 174.900 -0.126 0.000 1.012 99 G CA -0.640 44.355 45.100 -0.175 0.000 0.651 99 G HN 0.144 nan 8.290 nan 0.000 0.494 100 L N 2.754 123.922 121.223 -0.091 0.000 2.426 100 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 100 L C 1.371 178.308 176.870 0.111 0.000 1.169 100 L CA 0.630 55.480 54.840 0.017 0.000 0.836 100 L CB 1.406 43.495 42.059 0.051 0.000 1.112 100 L HN 0.583 nan 8.230 nan 0.000 0.465 101 S N 1.830 117.593 115.700 0.105 0.000 2.586 101 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 101 S C 1.251 175.930 174.600 0.132 0.000 1.281 101 S CA -0.834 57.453 58.200 0.145 0.000 1.035 101 S CB 1.262 64.487 63.200 0.043 0.000 0.962 101 S HN 0.352 nan 8.310 nan 0.000 0.512 102 V N 2.908 122.879 119.914 0.094 0.000 2.370 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 102 V C 2.853 178.938 176.094 -0.015 0.000 1.068 102 V CA 2.338 64.612 62.300 -0.044 0.000 1.061 102 V CB -1.206 30.524 31.823 -0.155 0.000 0.656 102 V HN 0.876 nan 8.190 nan 0.000 0.455 103 R N 0.213 120.699 120.500 -0.024 0.000 2.080 103 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 103 R C 2.390 178.742 176.300 0.088 0.000 1.137 103 R CA 2.142 58.230 56.100 -0.019 0.000 0.943 103 R CB -0.321 29.817 30.300 -0.270 0.000 0.846 103 R HN 0.729 nan 8.270 nan 0.000 0.431 104 E N -0.159 120.076 120.200 0.058 0.000 2.107 104 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 104 E C 2.015 178.667 176.600 0.086 0.000 0.982 104 E CA 1.126 57.586 56.400 0.100 0.000 0.809 104 E CB -0.122 29.625 29.700 0.079 0.000 0.756 104 E HN 0.369 nan 8.360 nan 0.000 0.459 105 I N 1.310 121.914 120.570 0.057 0.000 2.142 105 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 105 I C 2.493 178.596 176.117 -0.024 0.000 1.078 105 I CA 1.127 62.435 61.300 0.014 0.000 1.343 105 I CB -0.340 37.660 38.000 0.001 0.000 1.046 105 I HN 0.106 nan 8.210 nan 0.000 0.405 106 L N 0.717 121.937 121.223 -0.005 0.000 2.046 106 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 106 L C 2.879 179.770 176.870 0.035 0.000 1.077 106 L CA 1.422 56.260 54.840 -0.003 0.000 0.747 106 L CB -0.700 41.371 42.059 0.019 0.000 0.896 106 L HN 0.259 nan 8.230 nan 0.000 0.432 107 A N -0.334 122.548 122.820 0.103 0.000 1.972 107 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 107 A C 2.136 179.751 177.584 0.051 0.000 1.169 107 A CA 1.778 53.870 52.037 0.091 0.000 0.635 107 A CB -0.389 18.729 19.000 0.196 0.000 0.810 107 A HN 0.386 nan 8.150 nan 0.000 0.446 108 E N 0.572 120.806 120.200 0.058 0.000 2.031 108 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 108 E C 1.812 178.430 176.600 0.031 0.000 0.994 108 E CA 1.480 57.912 56.400 0.052 0.000 0.800 108 E CB -0.497 29.244 29.700 0.068 0.000 0.752 108 E HN 0.597 nan 8.360 nan 0.000 0.447 109 L N 0.276 121.495 121.223 -0.006 0.000 2.187 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 109 L C 2.250 179.130 176.870 0.016 0.000 1.100 109 L CA 1.728 56.563 54.840 -0.009 0.000 0.765 109 L CB -0.980 41.039 42.059 -0.066 0.000 0.904 109 L HN 0.307 nan 8.230 nan 0.000 0.437 110 T N -3.416 111.142 114.554 0.007 0.000 3.107 110 T HA 0.266 4.616 4.350 -0.000 0.000 0.249 110 T C 1.230 175.925 174.700 -0.008 0.000 1.096 110 T CA 0.243 62.342 62.100 -0.002 0.000 1.012 110 T CB 0.209 69.066 68.868 -0.019 0.000 0.977 110 T HN 0.432 nan 8.240 nan 0.000 0.527 111 G N 2.664 111.468 108.800 0.006 0.000 2.367 111 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.295 111 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.295 111 G C -0.177 174.716 174.900 -0.013 0.000 1.019 111 G CA -0.432 44.673 45.100 0.007 0.000 1.224 111 G HN 0.579 nan 8.290 nan 0.000 0.510 112 R N -0.375 120.114 120.500 -0.018 0.000 2.902 112 R HA 0.476 4.816 4.340 -0.000 0.000 0.258 112 R C 1.653 177.944 176.300 -0.016 0.000 1.071 112 R CA -0.520 55.554 56.100 -0.044 0.000 1.024 112 R CB 0.539 30.779 30.300 -0.100 0.000 1.184 112 R HN 0.448 nan 8.270 nan 0.000 0.492 113 K N -0.178 120.209 120.400 -0.021 0.000 2.148 113 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 113 K C 1.594 178.223 176.600 0.048 0.000 1.050 113 K CA 1.631 57.924 56.287 0.010 0.000 0.942 113 K CB -0.223 32.279 32.500 0.004 0.000 0.724 113 K HN 0.667 nan 8.250 nan 0.000 0.446 114 G N 1.749 110.584 108.800 0.058 0.000 2.708 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.210 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.210 114 G C 0.589 175.602 174.900 0.187 0.000 1.141 114 G CA 0.176 45.375 45.100 0.165 0.000 0.788 114 G HN 0.413 nan 8.290 nan 0.000 0.531 115 G N -0.841 108.032 108.800 0.122 0.000 2.569 115 G HA2 0.237 4.197 3.960 -0.000 0.000 0.249 115 G HA3 0.237 4.197 3.960 -0.000 0.000 0.249 115 G C 1.418 176.380 174.900 0.103 0.000 1.216 115 G CA 0.153 45.322 45.100 0.116 0.000 0.845 115 G HN 0.551 nan 8.290 nan 0.000 0.568 116 C N -0.282 119.082 119.300 0.106 0.000 2.409 116 C HA 0.246 4.706 4.460 -0.000 0.000 0.288 116 C C 2.150 177.208 174.990 0.113 0.000 1.395 116 C CA 0.622 59.705 59.018 0.109 0.000 1.792 116 C CB -1.151 26.663 27.740 0.124 0.000 1.847 116 C HN 0.799 nan 8.230 nan 0.000 0.534 117 A N -0.531 122.357 122.820 0.114 0.000 2.637 117 A HA 0.472 4.792 4.320 -0.000 0.000 0.293 117 A C 0.974 178.590 177.584 0.053 0.000 1.216 117 A CA -0.219 51.877 52.037 0.098 0.000 0.956 117 A CB -0.482 18.620 19.000 0.171 0.000 1.174 117 A HN 0.589 nan 8.150 nan 0.000 0.525 118 K N -1.345 119.084 120.400 0.050 0.000 3.104 118 K HA -0.252 4.068 4.320 -0.000 0.000 0.285 118 K C 0.922 177.543 176.600 0.035 0.000 1.136 118 K CA 0.825 57.136 56.287 0.041 0.000 0.842 118 K CB -1.802 30.719 32.500 0.036 0.000 1.217 118 K HN 1.750 nan 8.250 nan 0.000 0.467 119 G N 0.037 108.865 108.800 0.047 0.000 2.160 119 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 119 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 119 G C 0.627 175.554 174.900 0.044 0.000 1.008 119 G CA 0.713 45.838 45.100 0.042 0.000 0.724 119 G HN 0.302 nan 8.290 nan 0.000 0.514 120 K N -0.335 120.099 120.400 0.055 0.000 2.323 120 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 120 K C 2.440 179.100 176.600 0.100 0.000 1.043 120 K CA 0.978 57.296 56.287 0.052 0.000 0.997 120 K CB 0.229 32.750 32.500 0.034 0.000 0.807 120 K HN 0.392 nan 8.250 nan 0.000 0.497 121 G N 0.696 109.590 108.800 0.157 0.000 2.556 121 G HA2 0.264 4.224 3.960 -0.000 0.000 0.209 121 G HA3 0.264 4.224 3.960 -0.000 0.000 0.209 121 G C 0.629 175.709 174.900 0.300 0.000 1.159 121 G CA 0.584 45.855 45.100 0.284 0.000 0.828 121 G HN 0.448 nan 8.290 nan 0.000 0.553 122 G N -0.501 108.414 108.800 0.192 0.000 2.725 122 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 122 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 122 G C 1.030 176.018 174.900 0.146 0.000 1.357 122 G CA 0.513 45.704 45.100 0.152 0.000 0.866 122 G HN 1.078 nan 8.290 nan 0.000 0.548 123 S N -0.726 115.065 115.700 0.152 0.000 2.381 123 S HA -0.233 4.237 4.470 -0.000 0.000 0.230 123 S C 2.509 177.262 174.600 0.255 0.000 1.052 123 S CA 2.892 61.249 58.200 0.261 0.000 1.068 123 S CB -0.380 63.031 63.200 0.353 0.000 0.918 123 S HN 0.610 nan 8.310 nan 0.000 0.448 124 M N 0.201 119.833 119.600 0.054 0.000 2.558 124 M HA 0.078 4.558 4.480 -0.000 0.000 0.255 124 M C -0.153 175.955 176.300 -0.319 0.000 1.113 124 M CA 0.618 55.814 55.300 -0.173 0.000 1.097 124 M CB 0.004 32.350 32.600 -0.423 0.000 1.426 124 M HN 0.275 nan 8.290 nan 0.000 0.488 125 H N 0.717 119.881 119.070 0.156 0.000 2.530 125 H HA 0.511 5.067 4.556 -0.000 0.000 0.246 125 H C -0.877 174.502 175.328 0.085 0.000 1.346 125 H CA -0.065 56.048 56.048 0.108 0.000 1.424 125 H CB 0.034 29.960 29.762 0.274 0.000 1.445 125 H HN 0.232 nan 8.280 nan 0.000 0.511 126 M N 2.136 121.691 119.600 -0.075 0.000 2.393 126 M HA 0.400 4.880 4.480 -0.000 0.000 0.316 126 M C -1.291 174.837 176.300 -0.287 0.000 1.087 126 M CA -0.780 54.541 55.300 0.037 0.000 0.937 126 M CB 2.297 35.014 32.600 0.196 0.000 1.668 126 M HN 0.208 nan 8.290 nan 0.000 0.438 127 Y N 0.731 121.136 120.300 0.174 0.000 2.425 127 Y HA 0.852 5.402 4.550 -0.000 0.000 0.344 127 Y C -0.097 175.904 175.900 0.167 0.000 0.969 127 Y CA -0.817 57.350 58.100 0.113 0.000 1.052 127 Y CB 2.002 40.480 38.460 0.029 0.000 1.215 127 Y HN 0.792 nan 8.280 nan 0.000 0.451 128 A N 1.525 124.530 122.820 0.308 0.000 2.524 128 A HA 0.753 5.073 4.320 -0.000 0.000 0.289 128 A C -1.271 176.359 177.584 0.076 0.000 1.248 128 A CA -1.115 51.035 52.037 0.188 0.000 0.712 128 A CB 1.157 20.259 19.000 0.170 0.000 1.312 128 A HN 0.463 nan 8.150 nan 0.000 0.441 129 K N 0.864 121.277 120.400 0.023 0.000 2.484 129 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 129 K C 0.143 176.685 176.600 -0.095 0.000 1.013 129 K CA 1.058 57.326 56.287 -0.032 0.000 1.029 129 K CB -0.623 31.859 32.500 -0.030 0.000 0.902 129 K HN 0.620 nan 8.250 nan 0.000 0.481 130 N N 1.349 119.933 118.700 -0.192 0.000 2.644 130 N HA -0.287 4.453 4.740 -0.000 0.000 0.248 130 N C -1.064 174.265 175.510 -0.302 0.000 1.150 130 N CA 1.042 53.900 53.050 -0.319 0.000 0.727 130 N CB -1.206 37.109 38.487 -0.286 0.000 1.091 130 N HN 0.400 nan 8.380 nan 0.000 0.556 131 F N 0.093 119.756 119.950 -0.479 0.000 2.402 131 F HA 0.398 4.925 4.527 -0.000 0.000 0.355 131 F C 0.098 175.656 175.800 -0.403 0.000 1.123 131 F CA -1.263 56.540 58.000 -0.329 0.000 1.021 131 F CB 0.562 39.472 39.000 -0.150 0.000 1.160 131 F HN 0.053 nan 8.300 nan 0.000 0.451 132 Y N 3.757 123.796 120.300 -0.435 0.000 2.467 132 Y HA 0.498 5.048 4.550 -0.000 0.000 0.250 132 Y C 1.154 176.696 175.900 -0.597 0.000 1.155 132 Y CA 0.160 58.084 58.100 -0.292 0.000 1.249 132 Y CB 0.319 38.719 38.460 -0.100 0.000 1.146 132 Y HN 0.813 nan 8.280 nan 0.000 0.524 133 G N -0.414 107.607 108.800 -1.299 0.000 2.381 133 G HA2 0.211 4.171 3.960 -0.000 0.000 0.672 133 G HA3 0.211 4.171 3.960 -0.000 0.000 0.672 133 G C -0.592 173.838 174.900 -0.783 0.000 1.324 133 G CA -0.732 43.597 45.100 -1.286 0.000 0.975 133 G HN 0.358 nan 8.290 nan 0.000 0.593 134 G N 0.089 108.628 108.800 -0.435 0.000 2.348 134 G HA2 0.623 4.583 3.960 -0.000 0.000 0.312 134 G HA3 0.623 4.583 3.960 -0.000 0.000 0.312 134 G C -0.356 174.471 174.900 -0.123 0.000 1.126 134 G CA -0.500 44.502 45.100 -0.164 0.000 0.865 134 G HN 0.729 nan 8.290 nan 0.000 0.474 135 N N 0.531 119.199 118.700 -0.054 0.000 2.265 135 N HA 0.419 5.159 4.740 -0.000 0.000 0.300 135 N C 0.519 176.078 175.510 0.081 0.000 1.148 135 N CA -0.509 52.581 53.050 0.066 0.000 0.772 135 N CB 2.492 40.992 38.487 0.022 0.000 1.434 135 N HN 0.517 nan 8.380 nan 0.000 0.481 136 G N 0.102 109.004 108.800 0.169 0.000 2.939 136 G HA2 0.141 4.101 3.960 -0.000 0.000 0.216 136 G HA3 0.141 4.101 3.960 -0.000 0.000 0.216 136 G C 0.377 175.346 174.900 0.115 0.000 1.125 136 G CA 0.149 45.338 45.100 0.149 0.000 0.766 136 G HN 0.398 nan 8.290 nan 0.000 0.541 137 I N 2.356 122.983 120.570 0.094 0.000 2.342 137 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 137 I C 0.269 176.406 176.117 0.033 0.000 1.010 137 I CA -1.217 60.118 61.300 0.058 0.000 1.308 137 I CB 1.285 39.314 38.000 0.049 0.000 1.400 137 I HN -0.287 nan 8.210 nan 0.000 0.488 138 V N 6.705 126.636 119.914 0.028 0.000 2.529 138 V HA 0.399 4.519 4.120 -0.000 0.000 0.292 138 V C 1.269 177.340 176.094 -0.037 0.000 1.028 138 V CA 1.172 63.474 62.300 0.002 0.000 1.074 138 V CB 0.246 32.080 31.823 0.018 0.000 0.958 138 V HN 1.143 nan 8.190 nan 0.000 0.481 139 G N 4.404 113.161 108.800 -0.072 0.000 2.420 139 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 139 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 139 G C 1.176 176.021 174.900 -0.093 0.000 1.117 139 G CA 0.504 45.536 45.100 -0.114 0.000 0.657 139 G HN 1.348 nan 8.290 nan 0.000 0.512 140 A N 0.925 123.714 122.820 -0.052 0.000 1.971 140 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 140 A C 2.264 179.826 177.584 -0.037 0.000 1.182 140 A CA 3.189 55.206 52.037 -0.033 0.000 0.649 140 A CB -0.547 18.452 19.000 -0.002 0.000 0.818 140 A HN 1.342 nan 8.150 nan 0.000 0.458 141 Q N -0.074 119.701 119.800 -0.042 0.000 2.369 141 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 141 Q C 1.839 177.824 176.000 -0.024 0.000 0.963 141 Q CA 1.713 57.493 55.803 -0.038 0.000 0.894 141 Q CB -1.142 27.561 28.738 -0.058 0.000 0.965 141 Q HN 0.402 nan 8.270 nan 0.000 0.475 142 V N 2.309 122.199 119.914 -0.040 0.000 2.261 142 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 142 V C -0.502 175.604 176.094 0.020 0.000 1.047 142 V CA 2.111 64.407 62.300 -0.008 0.000 1.015 142 V CB -1.573 30.152 31.823 -0.163 0.000 0.642 142 V HN 0.299 nan 8.190 nan 0.000 0.446 143 P HA -0.093 nan 4.420 nan 0.000 0.217 143 P C 1.939 179.237 177.300 -0.004 0.000 1.150 143 P CA 1.288 64.384 63.100 -0.006 0.000 0.832 143 P CB -0.056 31.627 31.700 -0.029 0.000 0.787 144 L N -0.868 120.339 121.223 -0.026 0.000 2.012 144 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 144 L C 2.671 179.492 176.870 -0.082 0.000 1.073 144 L CA 2.034 56.841 54.840 -0.055 0.000 0.748 144 L CB -1.738 40.290 42.059 -0.053 0.000 0.891 144 L HN 0.085 nan 8.230 nan 0.000 0.431 145 G N -0.537 108.232 108.800 -0.052 0.000 2.442 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 145 G C 1.739 176.595 174.900 -0.073 0.000 1.141 145 G CA 0.814 45.874 45.100 -0.067 0.000 0.763 145 G HN 0.486 nan 8.290 nan 0.000 0.554 146 A N 0.699 123.517 122.820 -0.003 0.000 1.969 146 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 146 A C 2.644 180.240 177.584 0.020 0.000 1.169 146 A CA 1.906 53.964 52.037 0.035 0.000 0.635 146 A CB -0.782 18.308 19.000 0.151 0.000 0.810 146 A HN 0.479 nan 8.150 nan 0.000 0.445 147 G N 0.028 108.818 108.800 -0.016 0.000 2.403 147 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 147 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 147 G C 1.475 176.299 174.900 -0.128 0.000 1.154 147 G CA 1.005 46.080 45.100 -0.043 0.000 0.784 147 G HN 0.459 nan 8.290 nan 0.000 0.538 148 I N 1.449 121.896 120.570 -0.206 0.000 2.264 148 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 148 I C 3.215 179.193 176.117 -0.233 0.000 1.111 148 I CA 0.930 62.038 61.300 -0.319 0.000 1.382 148 I CB -0.066 37.671 38.000 -0.438 0.000 1.060 148 I HN 0.242 nan 8.210 nan 0.000 0.418 149 A N 0.591 123.332 122.820 -0.132 0.000 1.873 149 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 149 A C 2.259 179.831 177.584 -0.021 0.000 1.186 149 A CA 1.480 53.475 52.037 -0.071 0.000 0.616 149 A CB -0.833 18.134 19.000 -0.055 0.000 0.823 149 A HN 0.392 nan 8.150 nan 0.000 0.442 150 L N -0.139 121.092 121.223 0.014 0.000 2.079 150 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 150 L C 2.586 179.454 176.870 -0.003 0.000 1.081 150 L CA 2.212 57.082 54.840 0.048 0.000 0.752 150 L CB -0.553 41.542 42.059 0.060 0.000 0.896 150 L HN 0.336 nan 8.230 nan 0.000 0.433 151 A N -1.328 121.438 122.820 -0.090 0.000 1.972 151 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 151 A C 2.315 179.880 177.584 -0.032 0.000 1.169 151 A CA 1.766 53.731 52.037 -0.119 0.000 0.635 151 A CB -1.375 17.504 19.000 -0.201 0.000 0.810 151 A HN 0.668 nan 8.150 nan 0.000 0.446 152 C N -0.945 118.322 119.300 -0.055 0.000 2.489 152 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 152 C C 2.594 177.616 174.990 0.053 0.000 1.266 152 C CA 1.026 60.044 59.018 0.001 0.000 1.707 152 C CB -1.050 26.690 27.740 -0.000 0.000 2.059 152 C HN 0.737 nan 8.230 nan 0.000 0.481 153 K N 0.142 120.575 120.400 0.056 0.000 2.059 153 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 153 K C 2.046 178.697 176.600 0.086 0.000 1.050 153 K CA 2.035 58.361 56.287 0.064 0.000 0.927 153 K CB -0.504 32.038 32.500 0.071 0.000 0.714 153 K HN 0.589 nan 8.250 nan 0.000 0.447 154 Y N 1.389 121.666 120.300 -0.038 0.000 2.333 154 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 154 Y C 1.415 177.296 175.900 -0.032 0.000 1.144 154 Y CA 1.451 59.523 58.100 -0.046 0.000 1.228 154 Y CB 0.033 38.455 38.460 -0.063 0.000 0.985 154 Y HN 0.219 nan 8.280 nan 0.000 0.542 155 N N 0.263 119.076 118.700 0.188 0.000 2.412 155 N HA 0.054 4.794 4.740 -0.000 0.000 0.184 155 N C 0.773 176.313 175.510 0.049 0.000 1.101 155 N CA 0.972 54.094 53.050 0.121 0.000 0.881 155 N CB -0.217 38.341 38.487 0.119 0.000 0.969 155 N HN 0.367 nan 8.380 nan 0.000 0.459 156 G N 1.816 110.633 108.800 0.028 0.000 2.352 156 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.283 156 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.283 156 G C 0.586 175.500 174.900 0.023 0.000 0.946 156 G CA 0.336 45.441 45.100 0.009 0.000 1.317 156 G HN 0.169 nan 8.290 nan 0.000 0.478 157 K N 0.107 120.531 120.400 0.039 0.000 2.553 157 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 157 K C 0.744 177.373 176.600 0.049 0.000 1.168 157 K CA 0.256 56.571 56.287 0.048 0.000 1.043 157 K CB 0.575 33.117 32.500 0.070 0.000 0.967 157 K HN 0.421 nan 8.250 nan 0.000 0.585 158 D N 1.928 122.353 120.400 0.040 0.000 2.811 158 D HA -0.185 4.455 4.640 -0.000 0.000 0.231 158 D C -0.547 175.786 176.300 0.055 0.000 1.157 158 D CA 1.223 55.245 54.000 0.036 0.000 0.716 158 D CB -0.479 40.336 40.800 0.024 0.000 1.077 158 D HN 0.385 nan 8.370 nan 0.000 0.428 159 E N -0.587 119.663 120.200 0.083 0.000 2.283 159 E HA 0.552 4.902 4.350 -0.000 0.000 0.267 159 E C 0.481 177.152 176.600 0.118 0.000 1.045 159 E CA -0.850 55.626 56.400 0.126 0.000 0.884 159 E CB 1.742 31.577 29.700 0.226 0.000 1.106 159 E HN 0.140 nan 8.360 nan 0.000 0.408 160 V N -1.951 118.046 119.914 0.138 0.000 3.155 160 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 160 V C -0.921 175.258 176.094 0.141 0.000 1.162 160 V CA -0.929 61.429 62.300 0.097 0.000 1.048 160 V CB 1.815 33.675 31.823 0.061 0.000 1.092 160 V HN 0.871 nan 8.190 nan 0.000 0.447 161 C N 1.849 121.187 119.300 0.063 0.000 2.626 161 C HA 0.839 5.299 4.460 -0.000 0.000 0.310 161 C C -1.011 173.980 174.990 0.001 0.000 1.191 161 C CA -0.372 58.687 59.018 0.069 0.000 1.517 161 C CB 0.625 28.364 27.740 -0.001 0.000 2.102 161 C HN 0.918 nan 8.230 nan 0.000 0.479 162 L N 4.694 125.933 121.223 0.027 0.000 2.287 162 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 162 L C 0.386 177.229 176.870 -0.044 0.000 1.022 162 L CA 0.548 55.375 54.840 -0.022 0.000 0.814 162 L CB 1.787 43.845 42.059 -0.002 0.000 1.217 162 L HN 0.754 nan 8.230 nan 0.000 0.420 163 T N 4.764 119.279 114.554 -0.065 0.000 2.833 163 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 163 T C -0.449 174.267 174.700 0.027 0.000 1.015 163 T CA -0.376 61.715 62.100 -0.015 0.000 0.963 163 T CB 0.730 69.604 68.868 0.010 0.000 0.955 163 T HN 0.074 nan 8.240 nan 0.000 0.449 164 L N 4.557 125.742 121.223 -0.063 0.000 2.317 164 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 164 L C -0.671 176.150 176.870 -0.082 0.000 1.024 164 L CA -0.724 54.014 54.840 -0.169 0.000 0.810 164 L CB 0.846 42.727 42.059 -0.296 0.000 1.240 164 L HN 0.661 nan 8.230 nan 0.000 0.427 165 Y N -0.103 120.117 120.300 -0.134 0.000 2.588 165 Y HA 0.881 5.431 4.550 -0.000 0.000 0.343 165 Y C 0.231 176.014 175.900 -0.194 0.000 1.065 165 Y CA -1.620 56.373 58.100 -0.179 0.000 1.038 165 Y CB 0.776 39.144 38.460 -0.153 0.000 1.297 165 Y HN 0.600 nan 8.280 nan 0.000 0.467 166 G N 0.328 109.073 108.800 -0.091 0.000 2.537 166 G HA2 0.213 4.173 3.960 -0.000 0.000 0.273 166 G HA3 0.213 4.173 3.960 -0.000 0.000 0.273 166 G C 0.297 175.129 174.900 -0.113 0.000 1.189 166 G CA -0.160 44.844 45.100 -0.159 0.000 0.881 166 G HN 0.894 nan 8.290 nan 0.000 0.535 167 D N -0.010 120.241 120.400 -0.248 0.000 2.218 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 167 D C 1.994 178.227 176.300 -0.111 0.000 0.976 167 D CA 1.176 54.948 54.000 -0.381 0.000 0.853 167 D CB -0.482 39.999 40.800 -0.530 0.000 0.939 167 D HN 0.477 nan 8.370 nan 0.000 0.481 168 G N 0.329 109.096 108.800 -0.056 0.000 2.650 168 G HA2 0.124 4.084 3.960 -0.000 0.000 0.214 168 G HA3 0.124 4.084 3.960 -0.000 0.000 0.214 168 G C 1.541 176.452 174.900 0.018 0.000 1.136 168 G CA 0.501 45.604 45.100 0.005 0.000 0.789 168 G HN 0.477 nan 8.290 nan 0.000 0.536 169 A N 0.317 123.141 122.820 0.008 0.000 2.275 169 A HA 0.643 4.963 4.320 -0.000 0.000 0.212 169 A C 2.304 179.869 177.584 -0.031 0.000 1.201 169 A CA 1.053 53.083 52.037 -0.011 0.000 0.843 169 A CB -0.036 18.952 19.000 -0.020 0.000 0.873 169 A HN 0.460 nan 8.150 nan 0.000 0.492 170 A N 0.290 123.143 122.820 0.055 0.000 2.239 170 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 170 A C 1.030 178.690 177.584 0.128 0.000 1.171 170 A CA 0.734 52.825 52.037 0.089 0.000 0.768 170 A CB -0.279 18.915 19.000 0.323 0.000 0.790 170 A HN 0.514 nan 8.150 nan 0.000 0.478 171 N N 0.182 118.966 118.700 0.139 0.000 2.282 171 N HA 0.050 4.790 4.740 -0.000 0.000 0.240 171 N C -0.570 175.032 175.510 0.155 0.000 1.182 171 N CA -0.092 53.093 53.050 0.224 0.000 0.874 171 N CB 0.514 39.088 38.487 0.145 0.000 1.126 171 N HN 0.415 nan 8.380 nan 0.000 0.516 172 Q N 0.445 120.279 119.800 0.057 0.000 2.296 172 Q HA 0.139 4.479 4.340 -0.000 0.000 0.262 172 Q C 1.318 177.364 176.000 0.076 0.000 0.981 172 Q CA -0.063 55.747 55.803 0.012 0.000 0.905 172 Q CB 1.460 30.150 28.738 -0.081 0.000 1.186 172 Q HN 0.335 nan 8.270 nan 0.000 0.399 173 G N 3.525 112.375 108.800 0.083 0.000 2.556 173 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.220 173 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.220 173 G C 1.147 176.095 174.900 0.080 0.000 1.156 173 G CA 1.336 46.505 45.100 0.115 0.000 0.766 173 G HN 0.789 nan 8.290 nan 0.000 0.583 174 Q N -0.067 119.710 119.800 -0.038 0.000 2.234 174 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 174 Q C 2.444 178.297 176.000 -0.244 0.000 0.980 174 Q CA 1.261 57.001 55.803 -0.104 0.000 0.869 174 Q CB -0.443 28.236 28.738 -0.098 0.000 0.912 174 Q HN 0.549 nan 8.270 nan 0.000 0.436 175 I N 0.061 120.383 120.570 -0.412 0.000 2.315 175 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 175 I C 1.650 177.106 176.117 -1.102 0.000 1.117 175 I CA 1.109 61.888 61.300 -0.868 0.000 1.404 175 I CB -0.153 37.145 38.000 -1.171 0.000 1.071 175 I HN 0.100 nan 8.210 nan 0.000 0.419 176 F N 0.925 120.540 119.950 -0.558 0.000 2.186 176 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 176 F C 2.463 178.156 175.800 -0.179 0.000 1.090 176 F CA 1.149 58.943 58.000 -0.343 0.000 1.307 176 F CB -0.475 38.447 39.000 -0.129 0.000 1.019 176 F HN 0.026 nan 8.300 nan 0.000 0.489 177 E N 0.115 120.308 120.200 -0.011 0.000 2.150 177 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 177 E C 2.354 178.900 176.600 -0.091 0.000 0.985 177 E CA 0.859 57.243 56.400 -0.027 0.000 0.814 177 E CB -0.220 29.458 29.700 -0.037 0.000 0.752 177 E HN 0.395 nan 8.360 nan 0.000 0.466 178 A N 0.627 123.333 122.820 -0.190 0.000 1.872 178 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 178 A C 1.735 179.276 177.584 -0.072 0.000 1.187 178 A CA 0.944 52.898 52.037 -0.138 0.000 0.614 178 A CB -0.721 18.190 19.000 -0.150 0.000 0.826 178 A HN 0.198 nan 8.150 nan 0.000 0.442 179 Y N 0.607 120.727 120.300 -0.300 0.000 2.096 179 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 179 Y C 2.432 178.445 175.900 0.187 0.000 1.192 179 Y CA 1.444 59.422 58.100 -0.202 0.000 1.143 179 Y CB -1.261 37.031 38.460 -0.281 0.000 0.963 179 Y HN 0.517 nan 8.280 nan 0.000 0.505 180 N N -0.183 118.709 118.700 0.320 0.000 2.058 180 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 180 N C 1.795 177.210 175.510 -0.158 0.000 1.037 180 N CA 1.659 54.769 53.050 0.100 0.000 0.848 180 N CB -0.417 38.081 38.487 0.017 0.000 1.021 180 N HN 0.312 nan 8.380 nan 0.000 0.422 181 M N -0.476 118.969 119.600 -0.258 0.000 2.213 181 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 181 M C 1.963 177.995 176.300 -0.447 0.000 1.062 181 M CA 1.453 56.358 55.300 -0.659 0.000 1.105 181 M CB -0.113 31.988 32.600 -0.833 0.000 1.385 181 M HN 0.325 nan 8.290 nan 0.000 0.417 182 A N -0.134 122.671 122.820 -0.025 0.000 1.968 182 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 182 A C 2.241 179.924 177.584 0.164 0.000 1.169 182 A CA 1.661 53.807 52.037 0.181 0.000 0.638 182 A CB -0.697 18.600 19.000 0.494 0.000 0.812 182 A HN 0.489 nan 8.150 nan 0.000 0.446 183 A N -0.411 122.491 122.820 0.136 0.000 1.843 183 A HA 0.115 4.435 4.320 -0.000 0.000 0.213 183 A C 1.992 179.570 177.584 -0.010 0.000 1.202 183 A CA 1.378 53.484 52.037 0.114 0.000 0.607 183 A CB -0.847 18.233 19.000 0.133 0.000 0.847 183 A HN 0.556 nan 8.150 nan 0.000 0.445 184 L N -1.033 120.090 121.223 -0.167 0.000 2.064 184 L HA -0.258 4.082 4.340 -0.000 0.000 0.234 184 L C 2.032 178.918 176.870 0.028 0.000 1.103 184 L CA 2.397 57.120 54.840 -0.194 0.000 0.824 184 L CB -0.596 41.178 42.059 -0.476 0.000 0.919 184 L HN 0.670 nan 8.230 nan 0.000 0.447 185 W N -0.226 121.100 121.300 0.043 0.000 3.256 185 W HA 0.206 4.866 4.660 -0.000 0.000 0.269 185 W C 0.739 177.286 176.519 0.047 0.000 1.310 185 W CA -0.215 57.155 57.345 0.042 0.000 1.673 185 W CB -1.038 28.449 29.460 0.046 0.000 1.115 185 W HN 0.223 nan 8.180 nan 0.000 0.686 186 K N 0.647 121.189 120.400 0.235 0.000 3.653 186 K HA -0.200 4.120 4.320 -0.000 0.000 0.275 186 K C -0.232 176.469 176.600 0.169 0.000 0.962 186 K CA 0.203 56.592 56.287 0.169 0.000 0.773 186 K CB -1.725 30.847 32.500 0.120 0.000 1.463 186 K HN 0.085 nan 8.250 nan 0.000 0.450 187 L N 1.715 123.051 121.223 0.188 0.000 2.312 187 L HA 0.288 4.628 4.340 -0.000 0.000 0.281 187 L C -1.370 175.558 176.870 0.095 0.000 1.070 187 L CA -2.158 52.771 54.840 0.148 0.000 0.805 187 L CB 0.731 42.892 42.059 0.169 0.000 1.174 187 L HN 0.041 nan 8.230 nan 0.000 0.434 188 P HA 0.014 nan 4.420 nan 0.000 0.235 188 P C -0.478 176.811 177.300 -0.019 0.000 1.765 188 P CA -0.063 63.061 63.100 0.039 0.000 1.034 188 P CB -0.116 31.606 31.700 0.037 0.000 1.984 189 C N 4.332 123.588 119.300 -0.072 0.000 2.322 189 C HA 0.559 5.019 4.460 -0.000 0.000 0.324 189 C C 0.037 174.822 174.990 -0.343 0.000 1.284 189 C CA -0.819 58.029 59.018 -0.283 0.000 1.606 189 C CB -0.348 27.098 27.740 -0.489 0.000 2.251 189 C HN 0.358 nan 8.230 nan 0.000 0.502 190 I N 6.393 126.790 120.570 -0.289 0.000 2.359 190 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 190 I C -0.781 175.233 176.117 -0.172 0.000 1.018 190 I CA -0.125 61.083 61.300 -0.153 0.000 1.173 190 I CB 0.554 38.530 38.000 -0.040 0.000 1.326 190 I HN 0.457 nan 8.210 nan 0.000 0.462 191 F N 6.972 126.986 119.950 0.107 0.000 2.413 191 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 191 F C 0.353 176.182 175.800 0.048 0.000 1.122 191 F CA -0.266 57.838 58.000 0.174 0.000 1.160 191 F CB 0.450 39.656 39.000 0.342 0.000 1.146 191 F HN 0.264 nan 8.300 nan 0.000 0.514 192 I N 3.644 124.239 120.570 0.042 0.000 2.354 192 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 192 I C -0.583 175.188 176.117 -0.576 0.000 0.989 192 I CA -0.567 60.638 61.300 -0.158 0.000 1.188 192 I CB 1.439 39.366 38.000 -0.121 0.000 1.342 192 I HN 0.548 nan 8.210 nan 0.000 0.457 193 C N 7.045 126.027 119.300 -0.531 0.000 2.251 193 C HA 0.359 4.819 4.460 -0.000 0.000 0.323 193 C C 0.285 175.042 174.990 -0.389 0.000 1.241 193 C CA -0.591 57.986 59.018 -0.737 0.000 1.601 193 C CB -0.589 26.890 27.740 -0.435 0.000 2.251 193 C HN 0.783 nan 8.230 nan 0.000 0.488 194 E N 4.086 124.074 120.200 -0.354 0.000 2.003 194 E HA 0.108 4.458 4.350 -0.000 0.000 0.279 194 E C -0.361 176.093 176.600 -0.243 0.000 1.132 194 E CA 0.056 56.325 56.400 -0.218 0.000 0.888 194 E CB 0.310 29.919 29.700 -0.152 0.000 1.056 194 E HN 0.635 nan 8.360 nan 0.000 0.399 195 N N 3.648 122.210 118.700 -0.229 0.000 2.462 195 N HA 0.010 4.750 4.740 -0.000 0.000 0.242 195 N C -0.673 174.747 175.510 -0.150 0.000 1.010 195 N CA -0.708 52.191 53.050 -0.252 0.000 0.939 195 N CB 0.405 38.751 38.487 -0.235 0.000 1.127 195 N HN 0.319 nan 8.380 nan 0.000 0.509 196 N N 3.482 122.086 118.700 -0.160 0.000 2.453 196 N HA 0.224 4.964 4.740 -0.000 0.000 0.270 196 N C -0.354 175.020 175.510 -0.226 0.000 1.195 196 N CA -0.484 52.468 53.050 -0.164 0.000 0.902 196 N CB -0.033 38.354 38.487 -0.166 0.000 1.186 196 N HN 0.467 nan 8.380 nan 0.000 0.510 207 A N 0.669 123.514 122.820 0.043 0.000 2.628 207 A HA 0.737 5.057 4.320 -0.000 0.000 0.267 207 A C -0.166 177.454 177.584 0.060 0.000 1.159 207 A CA 0.556 52.621 52.037 0.046 0.000 0.972 207 A CB 0.858 19.888 19.000 0.050 0.000 1.211 207 A HN 0.335 nan 8.150 nan 0.000 0.576 208 A N -0.211 122.644 122.820 0.058 0.000 2.457 208 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 208 A C 0.912 178.494 177.584 -0.002 0.000 1.166 208 A CA 0.281 52.347 52.037 0.050 0.000 0.740 208 A CB 0.543 19.607 19.000 0.107 0.000 1.181 208 A HN 1.118 nan 8.150 nan 0.000 0.446 209 A N 1.606 124.418 122.820 -0.015 0.000 1.978 209 A HA 0.167 4.487 4.320 -0.000 0.000 0.220 209 A C 1.439 178.988 177.584 -0.058 0.000 1.170 209 A CA 1.975 53.993 52.037 -0.032 0.000 0.636 209 A CB -0.176 18.802 19.000 -0.035 0.000 0.810 209 A HN 1.698 nan 8.150 nan 0.000 0.448 210 S N -0.966 114.680 115.700 -0.089 0.000 2.502 210 S HA 0.445 4.915 4.470 -0.000 0.000 0.304 210 S C 0.203 174.630 174.600 -0.289 0.000 1.097 210 S CA 0.214 58.323 58.200 -0.152 0.000 1.045 210 S CB 1.468 64.575 63.200 -0.155 0.000 1.019 210 S HN 0.577 nan 8.310 nan 0.000 0.481 211 T N 0.166 114.532 114.554 -0.312 0.000 3.266 211 T HA 0.348 4.698 4.350 -0.000 0.000 0.278 211 T C -0.698 173.686 174.700 -0.526 0.000 1.010 211 T CA -0.504 61.268 62.100 -0.547 0.000 0.909 211 T CB -0.241 68.531 68.868 -0.160 0.000 1.122 211 T HN 0.457 nan 8.240 nan 0.000 0.536 212 D N 1.599 121.760 120.400 -0.399 0.000 2.479 212 D HA 0.291 4.931 4.640 -0.000 0.000 0.218 212 D C 0.073 176.270 176.300 -0.170 0.000 1.131 212 D CA -0.491 53.430 54.000 -0.131 0.000 0.916 212 D CB 0.512 41.248 40.800 -0.106 0.000 1.022 212 D HN 0.346 nan 8.370 nan 0.000 0.515 213 Y N 0.706 121.094 120.300 0.146 0.000 2.457 213 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 213 Y C 2.022 177.974 175.900 0.087 0.000 1.125 213 Y CA 0.431 58.589 58.100 0.095 0.000 1.254 213 Y CB -0.388 38.130 38.460 0.097 0.000 1.012 213 Y HN 0.453 nan 8.280 nan 0.000 0.555 214 Y N -0.501 119.817 120.300 0.030 0.000 2.571 214 Y HA 0.066 4.616 4.550 -0.000 0.000 0.294 214 Y C 1.452 177.237 175.900 -0.191 0.000 1.141 214 Y CA -0.046 58.032 58.100 -0.038 0.000 1.308 214 Y CB -0.813 37.639 38.460 -0.014 0.000 1.002 214 Y HN -0.064 nan 8.280 nan 0.000 0.551 215 K N -0.008 119.964 120.400 -0.713 0.000 2.214 215 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 215 K C 1.985 178.185 176.600 -0.666 0.000 1.049 215 K CA 0.048 55.692 56.287 -1.072 0.000 0.978 215 K CB 0.027 31.841 32.500 -1.143 0.000 0.842 215 K HN 0.009 nan 8.250 nan 0.000 0.474 216 R N 0.608 120.886 120.500 -0.370 0.000 2.257 216 R HA -0.179 4.161 4.340 -0.000 0.000 0.265 216 R C 2.065 178.160 176.300 -0.341 0.000 1.191 216 R CA 1.574 57.555 56.100 -0.199 0.000 1.010 216 R CB -1.272 29.041 30.300 0.021 0.000 0.883 216 R HN 0.407 nan 8.270 nan 0.000 0.473 217 G N 0.336 108.746 108.800 -0.650 0.000 2.448 217 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 217 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 217 G C 0.649 175.006 174.900 -0.905 0.000 1.127 217 G CA 1.053 45.497 45.100 -1.094 0.000 0.766 217 G HN 0.407 nan 8.290 nan 0.000 0.552 218 D N 0.048 120.120 120.400 -0.546 0.000 4.516 218 D HA -0.291 4.349 4.640 -0.000 0.000 0.194 218 D C 1.575 177.759 176.300 -0.194 0.000 0.740 218 D CA 2.241 56.023 54.000 -0.363 0.000 1.703 218 D CB -1.800 38.718 40.800 -0.470 0.000 1.032 218 D HN 0.564 nan 8.370 nan 0.000 0.438 219 F N 1.359 121.316 119.950 0.011 0.000 2.558 219 F HA 0.350 4.877 4.527 -0.000 0.000 0.298 219 F C 1.394 177.201 175.800 0.012 0.000 1.119 219 F CA -0.026 57.982 58.000 0.014 0.000 1.451 219 F CB -0.544 38.463 39.000 0.012 0.000 1.091 219 F HN 0.067 nan 8.300 nan 0.000 0.563 220 I N 4.208 124.754 120.570 -0.040 0.000 2.352 220 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 220 I C -2.098 174.031 176.117 0.019 0.000 1.036 220 I CA -2.136 59.185 61.300 0.035 0.000 1.336 220 I CB 0.484 38.429 38.000 -0.090 0.000 1.407 220 I HN -0.211 nan 8.210 nan 0.000 0.497 221 P HA 0.194 nan 4.420 nan 0.000 0.270 221 P C -0.071 177.255 177.300 0.044 0.000 1.223 221 P CA 0.104 63.230 63.100 0.044 0.000 0.785 221 P CB 0.999 32.682 31.700 -0.028 0.000 0.923 222 G N 0.496 109.371 108.800 0.126 0.000 2.687 222 G HA2 0.713 4.673 3.960 -0.000 0.000 0.291 222 G HA3 0.713 4.673 3.960 -0.000 0.000 0.291 222 G C -1.554 173.500 174.900 0.258 0.000 1.420 222 G CA -0.943 44.246 45.100 0.149 0.000 0.796 222 G HN 0.627 nan 8.290 nan 0.000 0.485 223 L N -2.262 119.112 121.223 0.250 0.000 2.466 223 L HA 0.826 5.166 4.340 -0.000 0.000 0.258 223 L C -0.773 176.106 176.870 0.014 0.000 0.973 223 L CA -1.216 53.728 54.840 0.174 0.000 0.826 223 L CB 2.517 44.606 42.059 0.051 0.000 1.372 223 L HN 0.589 nan 8.230 nan 0.000 0.409 224 R N 1.597 121.911 120.500 -0.309 0.000 2.265 224 R HA 0.773 5.113 4.340 -0.000 0.000 0.319 224 R C -1.237 174.937 176.300 -0.210 0.000 1.006 224 R CA -0.366 55.496 56.100 -0.396 0.000 0.880 224 R CB 1.705 31.509 30.300 -0.825 0.000 1.077 224 R HN 0.649 nan 8.270 nan 0.000 0.454 225 V N 2.392 122.230 119.914 -0.127 0.000 3.019 225 V HA 0.220 4.340 4.120 -0.000 0.000 0.317 225 V C -0.652 175.401 176.094 -0.069 0.000 1.094 225 V CA -0.811 61.437 62.300 -0.086 0.000 1.000 225 V CB 2.027 33.817 31.823 -0.056 0.000 1.060 225 V HN 0.724 nan 8.190 nan 0.000 0.443 226 D N 1.346 121.712 120.400 -0.056 0.000 2.428 226 D HA 0.327 4.967 4.640 -0.000 0.000 0.221 226 D C 1.071 177.346 176.300 -0.040 0.000 1.123 226 D CA 0.092 54.067 54.000 -0.042 0.000 0.869 226 D CB 1.362 42.141 40.800 -0.036 0.000 1.032 226 D HN 0.632 nan 8.370 nan 0.000 0.506 227 G N 3.264 112.042 108.800 -0.036 0.000 2.679 227 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 227 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 227 G C 1.142 176.014 174.900 -0.047 0.000 1.137 227 G CA 0.264 45.338 45.100 -0.043 0.000 0.787 227 G HN 0.443 nan 8.290 nan 0.000 0.534 228 M N 0.367 119.946 119.600 -0.034 0.000 2.509 228 M HA 0.178 4.658 4.480 -0.000 0.000 0.250 228 M C 0.065 176.341 176.300 -0.041 0.000 1.132 228 M CA 0.171 55.452 55.300 -0.031 0.000 1.080 228 M CB 0.161 32.757 32.600 -0.007 0.000 1.408 228 M HN 0.046 nan 8.290 nan 0.000 0.484 229 D N 1.577 121.950 120.400 -0.046 0.000 2.477 229 D HA 0.156 4.796 4.640 -0.000 0.000 0.239 229 D C 1.045 177.304 176.300 -0.068 0.000 1.102 229 D CA -0.152 53.815 54.000 -0.054 0.000 0.901 229 D CB 0.789 41.561 40.800 -0.046 0.000 1.026 229 D HN 0.233 nan 8.370 nan 0.000 0.515 230 I N 3.402 123.923 120.570 -0.081 0.000 2.290 230 I HA -0.305 3.865 4.170 -0.000 0.000 0.253 230 I C 1.280 177.336 176.117 -0.103 0.000 1.112 230 I CA 1.342 62.576 61.300 -0.110 0.000 1.377 230 I CB 0.291 38.218 38.000 -0.122 0.000 1.060 230 I HN 0.443 nan 8.210 nan 0.000 0.428 231 L N -0.286 120.893 121.223 -0.073 0.000 2.240 231 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 231 L C 2.557 179.413 176.870 -0.023 0.000 1.106 231 L CA 0.905 55.720 54.840 -0.041 0.000 0.793 231 L CB -0.449 41.582 42.059 -0.047 0.000 0.927 231 L HN 0.458 nan 8.230 nan 0.000 0.446 232 C N -1.429 117.852 119.300 -0.033 0.000 2.475 232 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 232 C C 2.779 177.753 174.990 -0.028 0.000 1.322 232 C CA 0.000 59.003 59.018 -0.026 0.000 1.734 232 C CB -0.223 27.496 27.740 -0.035 0.000 2.005 232 C HN 0.293 nan 8.230 nan 0.000 0.495 233 V N 1.129 121.016 119.914 -0.045 0.000 2.332 233 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 233 V C 2.747 178.820 176.094 -0.034 0.000 1.055 233 V CA 2.200 64.473 62.300 -0.044 0.000 1.038 233 V CB -0.646 31.136 31.823 -0.068 0.000 0.651 233 V HN 0.539 nan 8.190 nan 0.000 0.450 234 R N -0.441 120.028 120.500 -0.052 0.000 2.057 234 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 234 R C 2.288 178.600 176.300 0.020 0.000 1.136 234 R CA 1.587 57.663 56.100 -0.041 0.000 0.952 234 R CB -0.285 29.971 30.300 -0.072 0.000 0.848 234 R HN 0.407 nan 8.270 nan 0.000 0.430 235 E N 0.787 121.006 120.200 0.032 0.000 2.054 235 E HA -0.277 4.073 4.350 -0.000 0.000 0.225 235 E C 1.794 178.449 176.600 0.090 0.000 1.048 235 E CA 2.113 58.548 56.400 0.058 0.000 0.899 235 E CB -0.861 28.858 29.700 0.032 0.000 0.801 235 E HN 0.461 nan 8.360 nan 0.000 0.495 236 A N -0.479 122.375 122.820 0.055 0.000 1.954 236 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 236 A C 2.497 180.180 177.584 0.166 0.000 1.199 236 A CA 3.022 55.117 52.037 0.096 0.000 0.657 236 A CB -1.285 17.735 19.000 0.034 0.000 0.823 236 A HN 0.414 nan 8.150 nan 0.000 0.463 237 T N -1.016 113.597 114.554 0.099 0.000 2.857 237 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 237 T C 2.018 176.780 174.700 0.103 0.000 1.048 237 T CA 1.182 63.334 62.100 0.087 0.000 1.139 237 T CB -0.199 68.695 68.868 0.043 0.000 0.874 237 T HN 0.505 nan 8.240 nan 0.000 0.455 238 R N 0.049 120.617 120.500 0.113 0.000 2.115 238 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 238 R C 2.189 178.575 176.300 0.144 0.000 1.111 238 R CA 1.060 57.226 56.100 0.111 0.000 0.976 238 R CB -0.533 29.831 30.300 0.106 0.000 0.870 238 R HN 0.443 nan 8.270 nan 0.000 0.445 239 F N 1.304 121.284 119.950 0.051 0.000 2.163 239 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 239 F C 2.253 178.110 175.800 0.095 0.000 1.094 239 F CA 1.263 59.304 58.000 0.068 0.000 1.290 239 F CB -0.102 38.929 39.000 0.053 0.000 1.017 239 F HN -0.055 nan 8.300 nan 0.000 0.483 240 A N 0.689 123.559 122.820 0.083 0.000 1.854 240 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 240 A C 2.429 180.007 177.584 -0.009 0.000 1.192 240 A CA 1.459 53.486 52.037 -0.017 0.000 0.611 240 A CB -1.599 17.454 19.000 0.088 0.000 0.832 240 A HN 0.502 nan 8.150 nan 0.000 0.442 241 A N 0.263 123.098 122.820 0.025 0.000 1.869 241 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 241 A C 2.561 180.146 177.584 0.001 0.000 1.203 241 A CA 3.053 55.106 52.037 0.025 0.000 0.638 241 A CB -1.416 17.605 19.000 0.034 0.000 0.831 241 A HN 1.294 nan 8.150 nan 0.000 0.450 242 A N -1.325 121.477 122.820 -0.030 0.000 1.870 242 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 242 A C 2.172 179.705 177.584 -0.086 0.000 1.224 242 A CA 2.268 54.267 52.037 -0.063 0.000 0.650 242 A CB -1.298 17.650 19.000 -0.086 0.000 0.836 242 A HN 1.026 nan 8.150 nan 0.000 0.454 243 Y N 0.007 120.120 120.300 -0.313 0.000 2.151 243 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 243 Y C 2.578 178.401 175.900 -0.129 0.000 1.166 243 Y CA 1.631 59.563 58.100 -0.279 0.000 1.163 243 Y CB -0.785 37.428 38.460 -0.413 0.000 0.974 243 Y HN 0.407 nan 8.280 nan 0.000 0.511 244 C N 0.140 119.510 119.300 0.116 0.000 2.518 244 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 244 C C 2.661 177.645 174.990 -0.012 0.000 1.279 244 C CA 0.972 60.041 59.018 0.085 0.000 1.703 244 C CB -1.080 26.720 27.740 0.100 0.000 2.072 244 C HN 0.520 nan 8.230 nan 0.000 0.487 245 R N 1.540 122.033 120.500 -0.011 0.000 2.154 245 R HA -0.165 4.175 4.340 -0.000 0.000 0.248 245 R C 2.100 178.367 176.300 -0.055 0.000 1.155 245 R CA 1.849 57.936 56.100 -0.020 0.000 0.979 245 R CB -0.591 29.703 30.300 -0.010 0.000 0.869 245 R HN 0.670 nan 8.270 nan 0.000 0.452 246 S N -0.143 115.493 115.700 -0.107 0.000 2.653 246 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 246 S C 1.356 175.869 174.600 -0.145 0.000 0.970 246 S CA 0.668 58.786 58.200 -0.137 0.000 0.947 246 S CB -0.131 62.948 63.200 -0.200 0.000 0.771 246 S HN 0.572 nan 8.310 nan 0.000 0.538 247 G N 1.286 110.018 108.800 -0.114 0.000 2.166 247 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 247 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 247 G C 0.676 175.508 174.900 -0.114 0.000 0.986 247 G CA 0.683 45.733 45.100 -0.083 0.000 0.683 247 G HN 0.598 nan 8.290 nan 0.000 0.527 248 K N 0.246 120.495 120.400 -0.251 0.000 2.525 248 K HA 0.373 4.693 4.320 -0.000 0.000 0.192 248 K C 1.679 178.232 176.600 -0.078 0.000 1.029 248 K CA 0.628 56.728 56.287 -0.312 0.000 1.029 248 K CB -0.047 31.933 32.500 -0.865 0.000 0.814 248 K HN 1.443 nan 8.250 nan 0.000 0.503 249 G N 1.690 110.511 108.800 0.034 0.000 2.582 249 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.222 249 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.222 249 G C -2.963 172.121 174.900 0.307 0.000 1.311 249 G CA -0.956 44.248 45.100 0.172 0.000 0.915 249 G HN -0.049 nan 8.290 nan 0.000 0.528 250 P HA 0.651 nan 4.420 nan 0.000 0.276 250 P C -0.312 177.130 177.300 0.236 0.000 1.261 250 P CA -0.303 62.950 63.100 0.254 0.000 0.800 250 P CB 1.447 33.362 31.700 0.358 0.000 1.066 251 I N -0.175 120.480 120.570 0.140 0.000 2.827 251 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 251 I C -1.428 174.775 176.117 0.144 0.000 1.235 251 I CA -1.410 59.899 61.300 0.016 0.000 1.021 251 I CB 2.005 39.859 38.000 -0.244 0.000 1.259 251 I HN 0.085 nan 8.210 nan 0.000 0.427 252 L N 6.692 127.980 121.223 0.109 0.000 2.307 252 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 252 L C -0.449 176.491 176.870 0.118 0.000 1.051 252 L CA 0.020 54.948 54.840 0.147 0.000 0.804 252 L CB 1.471 43.563 42.059 0.055 0.000 1.197 252 L HN 0.572 nan 8.230 nan 0.000 0.431 253 M N 4.077 123.740 119.600 0.105 0.000 2.124 253 M HA 0.310 4.790 4.480 -0.000 0.000 0.280 253 M C -0.984 175.334 176.300 0.028 0.000 0.954 253 M CA -0.432 54.910 55.300 0.071 0.000 0.958 253 M CB 1.269 33.902 32.600 0.055 0.000 1.611 253 M HN 0.585 nan 8.290 nan 0.000 0.449 254 E N 4.746 124.973 120.200 0.045 0.000 2.105 254 E HA 0.261 4.611 4.350 -0.000 0.000 0.285 254 E C -1.547 175.030 176.600 -0.038 0.000 1.055 254 E CA -0.617 55.789 56.400 0.010 0.000 0.843 254 E CB 0.806 30.564 29.700 0.096 0.000 1.067 254 E HN 0.608 nan 8.360 nan 0.000 0.398 255 L N 4.937 126.120 121.223 -0.067 0.000 2.268 255 L HA 0.196 4.536 4.340 -0.000 0.000 0.289 255 L C 0.020 176.854 176.870 -0.060 0.000 1.064 255 L CA 0.186 54.989 54.840 -0.061 0.000 0.824 255 L CB 1.041 43.066 42.059 -0.058 0.000 1.202 255 L HN 0.613 nan 8.230 nan 0.000 0.433 256 Q N 1.866 121.640 119.800 -0.044 0.000 2.323 256 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 256 Q C 0.037 176.033 176.000 -0.007 0.000 1.022 256 Q CA 0.357 56.146 55.803 -0.023 0.000 0.919 256 Q CB 0.789 29.520 28.738 -0.013 0.000 1.220 256 Q HN 0.685 nan 8.270 nan 0.000 0.427 257 T N 2.252 116.805 114.554 -0.002 0.000 2.696 257 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 257 T C -2.215 172.537 174.700 0.087 0.000 1.095 257 T CA -0.413 61.699 62.100 0.020 0.000 1.026 257 T CB 0.872 69.719 68.868 -0.035 0.000 1.390 257 T HN 0.469 nan 8.240 nan 0.000 0.513 258 Y N 1.475 121.739 120.300 -0.059 0.000 2.442 258 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 258 Y C -0.622 175.223 175.900 -0.091 0.000 1.100 258 Y CA -0.963 57.122 58.100 -0.025 0.000 1.034 258 Y CB 1.183 39.666 38.460 0.038 0.000 1.285 258 Y HN 0.834 nan 8.280 nan 0.000 0.440 259 R N 3.043 123.560 120.500 0.029 0.000 2.758 259 R HA 0.456 4.796 4.340 -0.000 0.000 0.265 259 R C -0.898 175.603 176.300 0.335 0.000 1.016 259 R CA -0.630 55.481 56.100 0.018 0.000 1.040 259 R CB 1.048 31.322 30.300 -0.043 0.000 1.152 259 R HN 0.595 nan 8.270 nan 0.000 0.503 260 Y N -0.591 119.811 120.300 0.169 0.000 2.476 260 Y HA 0.204 4.754 4.550 -0.000 0.000 0.283 260 Y C 0.523 176.345 175.900 -0.130 0.000 1.109 260 Y CA -0.138 57.993 58.100 0.053 0.000 1.246 260 Y CB -0.511 37.947 38.460 -0.005 0.000 1.068 260 Y HN 0.618 nan 8.280 nan 0.000 0.552 269 G N 0.478 109.305 108.800 0.045 0.000 2.422 269 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 269 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 269 G C 1.379 176.326 174.900 0.079 0.000 1.140 269 G CA 1.320 46.441 45.100 0.035 0.000 0.775 269 G HN 0.215 nan 8.290 nan 0.000 0.545 270 V N 1.542 121.496 119.914 0.068 0.000 2.358 270 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 270 V C 3.301 179.450 176.094 0.092 0.000 1.047 270 V CA 1.835 64.180 62.300 0.074 0.000 1.035 270 V CB -0.825 31.030 31.823 0.054 0.000 0.658 270 V HN 0.467 nan 8.190 nan 0.000 0.452 271 A N -0.380 122.494 122.820 0.089 0.000 1.859 271 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 271 A C 2.177 179.820 177.584 0.098 0.000 1.198 271 A CA 2.459 54.542 52.037 0.078 0.000 0.629 271 A CB -1.023 18.018 19.000 0.068 0.000 0.830 271 A HN 0.603 nan 8.150 nan 0.000 0.446 272 Y N 0.391 120.694 120.300 0.005 0.000 2.102 272 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 272 Y C 2.578 178.478 175.900 -0.000 0.000 1.178 272 Y CA 2.440 60.540 58.100 0.000 0.000 1.146 272 Y CB -0.433 38.027 38.460 -0.000 0.000 0.968 272 Y HN 0.328 nan 8.280 nan 0.000 0.504 273 R N -0.837 119.851 120.500 0.314 0.000 2.096 273 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 273 R C 1.976 178.337 176.300 0.102 0.000 1.127 273 R CA 1.955 58.182 56.100 0.211 0.000 0.968 273 R CB -0.339 30.041 30.300 0.134 0.000 0.861 273 R HN 0.382 nan 8.270 nan 0.000 0.440 274 T N 0.428 115.027 114.554 0.076 0.000 2.732 274 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 274 T C 1.713 176.411 174.700 -0.004 0.000 1.040 274 T CA 1.326 63.456 62.100 0.050 0.000 1.145 274 T CB -0.155 68.745 68.868 0.053 0.000 0.866 274 T HN 0.374 nan 8.240 nan 0.000 0.427 275 R N 1.119 121.583 120.500 -0.061 0.000 2.119 275 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 275 R C 2.518 178.730 176.300 -0.147 0.000 1.146 275 R CA 1.763 57.785 56.100 -0.130 0.000 0.962 275 R CB -0.310 29.868 30.300 -0.204 0.000 0.863 275 R HN 0.524 nan 8.270 nan 0.000 0.442 276 E N 0.975 121.089 120.200 -0.143 0.000 2.072 276 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 276 E C 1.738 178.289 176.600 -0.082 0.000 0.985 276 E CA 1.086 57.415 56.400 -0.118 0.000 0.801 276 E CB 0.185 29.847 29.700 -0.062 0.000 0.750 276 E HN 0.387 nan 8.360 nan 0.000 0.452 277 E N 0.283 120.459 120.200 -0.041 0.000 2.077 277 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 277 E C 2.139 178.658 176.600 -0.135 0.000 0.989 277 E CA 1.001 57.371 56.400 -0.051 0.000 0.800 277 E CB -0.057 29.660 29.700 0.028 0.000 0.746 277 E HN 0.345 nan 8.360 nan 0.000 0.452 278 I N 0.961 121.470 120.570 -0.101 0.000 2.454 278 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 278 I C 2.517 178.456 176.117 -0.297 0.000 1.156 278 I CA 0.862 62.058 61.300 -0.172 0.000 1.433 278 I CB 0.052 38.001 38.000 -0.085 0.000 1.082 278 I HN 0.097 nan 8.210 nan 0.000 0.432 279 Q N 0.699 120.361 119.800 -0.230 0.000 2.137 279 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 279 Q C 2.068 177.949 176.000 -0.198 0.000 0.960 279 Q CA 1.449 57.115 55.803 -0.230 0.000 0.847 279 Q CB -0.049 28.582 28.738 -0.177 0.000 0.915 279 Q HN 0.269 nan 8.270 nan 0.000 0.448 280 E N -0.602 119.499 120.200 -0.166 0.000 2.106 280 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 280 E C 1.903 178.405 176.600 -0.162 0.000 0.984 280 E CA 1.011 57.331 56.400 -0.133 0.000 0.806 280 E CB 0.096 29.737 29.700 -0.098 0.000 0.750 280 E HN 0.254 nan 8.360 nan 0.000 0.458 281 V N 0.997 120.764 119.914 -0.245 0.000 2.307 281 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 281 V C 2.638 178.623 176.094 -0.181 0.000 1.045 281 V CA 1.743 63.879 62.300 -0.274 0.000 1.024 281 V CB -0.489 31.006 31.823 -0.546 0.000 0.651 281 V HN 0.196 nan 8.190 nan 0.000 0.449 282 R N 0.617 120.968 120.500 -0.248 0.000 2.103 282 R HA -0.235 4.105 4.340 -0.000 0.000 0.234 282 R C 2.734 178.968 176.300 -0.109 0.000 1.132 282 R CA 2.306 58.280 56.100 -0.210 0.000 0.925 282 R CB -0.634 29.430 30.300 -0.393 0.000 0.842 282 R HN 0.627 nan 8.270 nan 0.000 0.430 283 S N 0.056 115.685 115.700 -0.118 0.000 2.387 283 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 283 S C 1.876 176.445 174.600 -0.051 0.000 1.035 283 S CA 1.717 59.873 58.200 -0.074 0.000 1.014 283 S CB -0.165 62.991 63.200 -0.072 0.000 0.836 283 S HN 0.380 nan 8.310 nan 0.000 0.466 284 K N 0.344 120.709 120.400 -0.059 0.000 2.356 284 K HA 0.133 4.453 4.320 -0.000 0.000 0.195 284 K C 0.528 177.111 176.600 -0.028 0.000 1.037 284 K CA 0.790 57.052 56.287 -0.042 0.000 1.014 284 K CB 0.328 32.801 32.500 -0.047 0.000 0.815 284 K HN 0.601 nan 8.250 nan 0.000 0.507 285 S N -0.420 115.266 115.700 -0.022 0.000 2.885 285 S HA -0.003 4.467 4.470 -0.000 0.000 0.238 285 S C -0.707 173.912 174.600 0.032 0.000 0.766 285 S CA -0.813 57.386 58.200 -0.002 0.000 1.089 285 S CB -0.292 62.902 63.200 -0.009 0.000 1.396 285 S HN 0.182 nan 8.310 nan 0.000 0.509 286 D N 3.322 123.757 120.400 0.059 0.000 2.525 286 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 286 D C -1.010 175.320 176.300 0.051 0.000 1.137 286 D CA -0.522 53.548 54.000 0.117 0.000 0.868 286 D CB 1.436 42.312 40.800 0.126 0.000 1.180 286 D HN 0.180 nan 8.370 nan 0.000 0.465 287 P HA -0.116 nan 4.420 nan 0.000 0.217 287 P C 1.857 179.155 177.300 -0.003 0.000 1.151 287 P CA 0.890 63.982 63.100 -0.013 0.000 0.828 287 P CB 0.246 31.915 31.700 -0.052 0.000 0.788 288 I N -0.861 119.710 120.570 0.002 0.000 2.439 288 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 288 I C 2.835 179.009 176.117 0.094 0.000 1.139 288 I CA 1.124 62.430 61.300 0.010 0.000 1.438 288 I CB -0.577 37.390 38.000 -0.054 0.000 1.085 288 I HN -0.086 nan 8.210 nan 0.000 0.427 289 M N 1.144 120.785 119.600 0.069 0.000 2.132 289 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 289 M C 2.314 178.638 176.300 0.040 0.000 1.065 289 M CA 1.942 57.282 55.300 0.066 0.000 1.122 289 M CB -0.124 32.501 32.600 0.042 0.000 1.365 289 M HN 0.203 nan 8.290 nan 0.000 0.411 290 L N 0.404 121.639 121.223 0.019 0.000 2.131 290 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 290 L C 2.505 179.356 176.870 -0.031 0.000 1.092 290 L CA 0.697 55.530 54.840 -0.010 0.000 0.759 290 L CB -0.849 41.196 42.059 -0.023 0.000 0.903 290 L HN 0.368 nan 8.230 nan 0.000 0.435 291 L N 0.183 121.406 121.223 0.000 0.000 2.023 291 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 291 L C 2.627 179.489 176.870 -0.013 0.000 1.073 291 L CA 1.717 56.550 54.840 -0.012 0.000 0.745 291 L CB -0.578 41.528 42.059 0.078 0.000 0.900 291 L HN 0.095 nan 8.230 nan 0.000 0.435 292 K N -0.492 119.943 120.400 0.059 0.000 2.077 292 K HA -0.281 4.039 4.320 -0.000 0.000 0.213 292 K C 1.694 178.267 176.600 -0.044 0.000 1.051 292 K CA 2.317 58.591 56.287 -0.021 0.000 0.929 292 K CB -0.294 32.234 32.500 0.047 0.000 0.715 292 K HN 0.437 nan 8.250 nan 0.000 0.451 293 D N -0.186 120.203 120.400 -0.019 0.000 2.117 293 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 293 D C 2.049 178.342 176.300 -0.011 0.000 0.982 293 D CA 1.008 55.000 54.000 -0.012 0.000 0.828 293 D CB -0.137 40.663 40.800 -0.001 0.000 0.967 293 D HN 0.239 nan 8.370 nan 0.000 0.464 294 R N -0.272 120.189 120.500 -0.065 0.000 2.120 294 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 294 R C 2.273 178.573 176.300 0.001 0.000 1.123 294 R CA 0.786 56.827 56.100 -0.099 0.000 0.975 294 R CB -0.021 29.967 30.300 -0.519 0.000 0.866 294 R HN 0.232 nan 8.270 nan 0.000 0.446 295 M N -0.252 119.311 119.600 -0.062 0.000 2.062 295 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 295 M C 2.372 178.651 176.300 -0.035 0.000 1.076 295 M CA 1.425 56.693 55.300 -0.054 0.000 1.122 295 M CB -0.706 31.802 32.600 -0.155 0.000 1.312 295 M HN -0.018 nan 8.290 nan 0.000 0.412 296 V N 1.552 121.431 119.914 -0.059 0.000 2.252 296 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 296 V C 1.523 177.633 176.094 0.027 0.000 1.056 296 V CA 1.968 64.250 62.300 -0.029 0.000 1.022 296 V CB -1.062 30.743 31.823 -0.031 0.000 0.641 296 V HN 0.558 nan 8.190 nan 0.000 0.445 297 N N 0.185 118.913 118.700 0.047 0.000 2.551 297 N HA -0.037 4.703 4.740 -0.000 0.000 0.199 297 N C 0.627 176.190 175.510 0.088 0.000 1.277 297 N CA 0.692 53.782 53.050 0.067 0.000 0.870 297 N CB 0.019 38.550 38.487 0.072 0.000 1.028 297 N HN 0.596 nan 8.380 nan 0.000 0.452 298 S N -0.852 114.905 115.700 0.096 0.000 3.078 298 S HA 0.089 4.559 4.470 -0.000 0.000 0.248 298 S C 0.162 174.804 174.600 0.071 0.000 0.857 298 S CA -0.676 57.572 58.200 0.080 0.000 1.139 298 S CB -0.289 62.984 63.200 0.121 0.000 1.186 298 S HN 0.195 nan 8.310 nan 0.000 0.567 299 N N 0.911 119.660 118.700 0.082 0.000 2.701 299 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 299 N C 0.320 175.881 175.510 0.086 0.000 1.046 299 N CA 1.042 54.176 53.050 0.139 0.000 0.733 299 N CB -1.804 36.793 38.487 0.183 0.000 0.973 299 N HN 0.736 nan 8.380 nan 0.000 0.541 300 L N -2.035 119.145 121.223 -0.073 0.000 2.249 300 L HA 0.369 4.709 4.340 -0.000 0.000 0.207 300 L C 1.131 177.572 176.870 -0.715 0.000 1.090 300 L CA 1.054 55.762 54.840 -0.220 0.000 0.802 300 L CB -0.069 41.937 42.059 -0.089 0.000 0.947 300 L HN 0.407 nan 8.230 nan 0.000 0.453 301 A N -1.197 121.173 122.820 -0.750 0.000 2.610 301 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 301 A C -0.849 176.436 177.584 -0.499 0.000 1.086 301 A CA -0.335 51.082 52.037 -1.033 0.000 0.677 301 A CB 1.186 19.833 19.000 -0.588 0.000 1.278 301 A HN -0.013 nan 8.150 nan 0.000 0.414 302 S N -0.167 115.399 115.700 -0.224 0.000 2.549 302 S HA 0.487 4.957 4.470 -0.000 0.000 0.297 302 S C 0.841 175.427 174.600 -0.022 0.000 1.115 302 S CA 0.072 58.319 58.200 0.078 0.000 1.059 302 S CB 1.406 64.802 63.200 0.326 0.000 1.046 302 S HN 1.823 nan 8.310 nan 0.000 0.506 303 V N 1.727 121.636 119.914 -0.008 0.000 2.546 303 V HA -0.193 3.927 4.120 -0.000 0.000 0.254 303 V C 1.994 178.076 176.094 -0.021 0.000 1.076 303 V CA 2.498 64.779 62.300 -0.032 0.000 1.087 303 V CB -1.004 30.813 31.823 -0.009 0.000 0.674 303 V HN 0.958 nan 8.190 nan 0.000 0.470 304 E N -0.303 119.904 120.200 0.011 0.000 2.112 304 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 304 E C 2.193 178.801 176.600 0.013 0.000 0.979 304 E CA 1.124 57.534 56.400 0.018 0.000 0.814 304 E CB -0.276 29.444 29.700 0.033 0.000 0.762 304 E HN 0.653 nan 8.360 nan 0.000 0.460 305 E N 0.455 120.664 120.200 0.015 0.000 2.038 305 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 305 E C 2.034 178.604 176.600 -0.050 0.000 1.000 305 E CA 1.029 57.429 56.400 -0.001 0.000 0.803 305 E CB -0.126 29.563 29.700 -0.020 0.000 0.750 305 E HN 0.236 nan 8.360 nan 0.000 0.448 306 L N 0.529 121.672 121.223 -0.134 0.000 2.027 306 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 306 L C 2.597 179.456 176.870 -0.019 0.000 1.074 306 L CA 1.045 55.750 54.840 -0.225 0.000 0.745 306 L CB -0.430 41.338 42.059 -0.485 0.000 0.898 306 L HN 0.037 nan 8.230 nan 0.000 0.433 307 K N 0.840 121.237 120.400 -0.005 0.000 2.211 307 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 307 K C 1.799 178.428 176.600 0.048 0.000 1.047 307 K CA 1.504 57.816 56.287 0.040 0.000 0.935 307 K CB -0.086 32.429 32.500 0.024 0.000 0.728 307 K HN 0.347 nan 8.250 nan 0.000 0.452 308 E N -0.363 119.859 120.200 0.036 0.000 2.158 308 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 308 E C 1.924 178.557 176.600 0.055 0.000 0.982 308 E CA 0.976 57.399 56.400 0.039 0.000 0.823 308 E CB -0.060 29.659 29.700 0.031 0.000 0.766 308 E HN 0.330 nan 8.360 nan 0.000 0.468 309 I N 1.766 122.384 120.570 0.080 0.000 2.252 309 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 309 I C 1.758 177.946 176.117 0.119 0.000 1.102 309 I CA 0.889 62.261 61.300 0.119 0.000 1.385 309 I CB -0.354 37.767 38.000 0.203 0.000 1.064 309 I HN 0.026 nan 8.210 nan 0.000 0.414 310 D N 0.977 121.462 120.400 0.142 0.000 2.133 310 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 310 D C 2.349 178.674 176.300 0.043 0.000 1.001 310 D CA 1.314 55.364 54.000 0.084 0.000 0.844 310 D CB -0.466 40.387 40.800 0.088 0.000 0.944 310 D HN 0.171 nan 8.370 nan 0.000 0.447 311 V N 1.361 121.301 119.914 0.043 0.000 2.261 311 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 311 V C 2.399 178.506 176.094 0.021 0.000 1.047 311 V CA 1.783 64.099 62.300 0.027 0.000 1.015 311 V CB -0.555 31.284 31.823 0.026 0.000 0.642 311 V HN 0.201 nan 8.190 nan 0.000 0.446 312 E N -0.118 120.099 120.200 0.027 0.000 2.065 312 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 312 E C 2.256 178.862 176.600 0.010 0.000 1.016 312 E CA 1.909 58.322 56.400 0.021 0.000 0.818 312 E CB -0.367 29.351 29.700 0.031 0.000 0.749 312 E HN 0.444 nan 8.360 nan 0.000 0.453 313 V N 0.941 120.860 119.914 0.008 0.000 2.255 313 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 313 V C 2.430 178.506 176.094 -0.030 0.000 1.051 313 V CA 2.259 64.547 62.300 -0.019 0.000 1.018 313 V CB -0.453 31.349 31.823 -0.036 0.000 0.641 313 V HN 0.167 nan 8.190 nan 0.000 0.445 314 R N 0.721 121.210 120.500 -0.018 0.000 2.148 314 R HA -0.173 4.167 4.340 -0.000 0.000 0.227 314 R C 2.106 178.398 176.300 -0.013 0.000 1.103 314 R CA 1.675 57.764 56.100 -0.019 0.000 0.983 314 R CB -0.315 29.980 30.300 -0.008 0.000 0.874 314 R HN 0.524 nan 8.270 nan 0.000 0.451 315 K N 0.511 120.907 120.400 -0.006 0.000 2.062 315 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 315 K C 1.828 178.423 176.600 -0.009 0.000 1.051 315 K CA 1.847 58.132 56.287 -0.003 0.000 0.941 315 K CB -0.256 32.246 32.500 0.003 0.000 0.719 315 K HN 0.127 nan 8.250 nan 0.000 0.440 316 E N 0.490 120.681 120.200 -0.016 0.000 2.070 316 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 316 E C 1.805 178.383 176.600 -0.037 0.000 1.004 316 E CA 1.668 58.053 56.400 -0.026 0.000 0.805 316 E CB -0.251 29.431 29.700 -0.031 0.000 0.744 316 E HN 0.345 nan 8.360 nan 0.000 0.451 317 I N 0.756 121.296 120.570 -0.049 0.000 2.226 317 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 317 I C 2.234 178.339 176.117 -0.021 0.000 1.100 317 I CA 1.288 62.557 61.300 -0.053 0.000 1.374 317 I CB -1.200 36.762 38.000 -0.063 0.000 1.057 317 I HN 0.192 nan 8.210 nan 0.000 0.413 318 E N 1.045 121.239 120.200 -0.011 0.000 2.153 318 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 318 E C 1.715 178.326 176.600 0.019 0.000 0.988 318 E CA 1.199 57.601 56.400 0.004 0.000 0.811 318 E CB -0.065 29.637 29.700 0.004 0.000 0.746 318 E HN 0.379 nan 8.360 nan 0.000 0.466 319 D N -0.396 120.014 120.400 0.017 0.000 2.103 319 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 319 D C 1.779 178.120 176.300 0.068 0.000 0.978 319 D CA 1.455 55.476 54.000 0.035 0.000 0.829 319 D CB -0.618 40.190 40.800 0.013 0.000 0.981 319 D HN 0.234 nan 8.370 nan 0.000 0.464 320 A N 1.487 124.330 122.820 0.038 0.000 1.859 320 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 320 A C 2.365 180.033 177.584 0.140 0.000 1.209 320 A CA 3.140 55.216 52.037 0.065 0.000 0.639 320 A CB -1.199 17.802 19.000 0.002 0.000 0.835 320 A HN 0.254 nan 8.150 nan 0.000 0.450 321 A N -0.281 122.582 122.820 0.071 0.000 1.948 321 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 321 A C 2.137 179.763 177.584 0.069 0.000 1.177 321 A CA 2.432 54.505 52.037 0.061 0.000 0.636 321 A CB -0.654 18.361 19.000 0.025 0.000 0.815 321 A HN 0.827 nan 8.150 nan 0.000 0.449 322 Q N -1.391 118.455 119.800 0.077 0.000 2.230 322 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 322 Q C 1.648 177.699 176.000 0.084 0.000 0.963 322 Q CA 1.854 57.693 55.803 0.060 0.000 0.866 322 Q CB -0.843 27.925 28.738 0.050 0.000 0.931 322 Q HN 0.571 nan 8.270 nan 0.000 0.452 323 F N 1.109 121.054 119.950 -0.007 0.000 2.102 323 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 323 F C 2.130 177.927 175.800 -0.005 0.000 1.105 323 F CA 1.602 59.599 58.000 -0.004 0.000 1.239 323 F CB -0.697 38.301 39.000 -0.003 0.000 0.991 323 F HN 0.176 nan 8.300 nan 0.000 0.474 324 A N -0.214 122.630 122.820 0.040 0.000 1.933 324 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 324 A C 2.159 179.660 177.584 -0.139 0.000 1.175 324 A CA 2.313 54.311 52.037 -0.065 0.000 0.628 324 A CB -1.610 17.436 19.000 0.076 0.000 0.814 324 A HN 0.539 nan 8.150 nan 0.000 0.444 325 T N -3.847 110.656 114.554 -0.085 0.000 3.088 325 T HA 0.446 4.796 4.350 -0.000 0.000 0.259 325 T C 1.263 175.901 174.700 -0.103 0.000 1.122 325 T CA 1.004 63.057 62.100 -0.077 0.000 1.095 325 T CB 0.201 69.045 68.868 -0.040 0.000 0.930 325 T HN 0.521 nan 8.240 nan 0.000 0.508 326 A N 0.573 123.304 122.820 -0.149 0.000 2.431 326 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 326 A C 0.531 177.993 177.584 -0.204 0.000 1.230 326 A CA -0.318 51.637 52.037 -0.136 0.000 0.928 326 A CB -0.019 18.928 19.000 -0.089 0.000 1.006 326 A HN 0.429 nan 8.150 nan 0.000 0.520 327 D N 1.837 122.036 120.400 -0.336 0.000 2.382 327 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 327 D C -2.280 173.904 176.300 -0.193 0.000 1.120 327 D CA -1.494 52.294 54.000 -0.352 0.000 0.890 327 D CB 1.086 41.535 40.800 -0.585 0.000 1.201 327 D HN 0.144 nan 8.370 nan 0.000 0.433 328 P HA 0.066 nan 4.420 nan 0.000 0.271 328 P C -0.383 176.870 177.300 -0.078 0.000 1.218 328 P CA -0.213 62.834 63.100 -0.087 0.000 0.780 328 P CB 0.653 32.315 31.700 -0.063 0.000 0.901 329 E N 2.641 122.804 120.200 -0.062 0.000 2.442 329 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 329 E C -1.731 174.840 176.600 -0.048 0.000 1.148 329 E CA -1.059 55.310 56.400 -0.051 0.000 0.976 329 E CB -0.562 29.111 29.700 -0.045 0.000 0.967 329 E HN 0.447 nan 8.360 nan 0.000 0.454 330 P HA 0.063 nan 4.420 nan 0.000 0.270 330 P C -2.446 174.812 177.300 -0.069 0.000 1.223 330 P CA -1.042 62.026 63.100 -0.054 0.000 0.785 330 P CB -0.445 31.221 31.700 -0.056 0.000 0.923 331 P HA 0.082 nan 4.420 nan 0.000 0.275 331 P C 0.895 178.131 177.300 -0.106 0.000 1.227 331 P CA -0.354 62.696 63.100 -0.083 0.000 0.781 331 P CB 0.717 32.363 31.700 -0.090 0.000 0.906 332 L N 2.902 124.089 121.223 -0.061 0.000 2.079 332 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 332 L C 1.920 178.764 176.870 -0.043 0.000 1.081 332 L CA 1.828 56.642 54.840 -0.043 0.000 0.752 332 L CB -0.971 41.111 42.059 0.039 0.000 0.896 332 L HN 0.470 nan 8.230 nan 0.000 0.433 333 E N -0.474 119.710 120.200 -0.026 0.000 2.485 333 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 333 E C 0.506 176.967 176.600 -0.231 0.000 1.098 333 E CA 0.463 56.875 56.400 0.020 0.000 0.878 333 E CB -0.269 29.452 29.700 0.034 0.000 0.939 333 E HN 0.660 nan 8.360 nan 0.000 0.503 334 E N 0.593 120.540 120.200 -0.423 0.000 2.585 334 E HA 0.113 4.463 4.350 -0.000 0.000 0.206 334 E C 1.136 177.459 176.600 -0.462 0.000 1.007 334 E CA -0.241 55.642 56.400 -0.861 0.000 1.028 334 E CB 0.337 29.466 29.700 -0.952 0.000 1.087 334 E HN 0.149 nan 8.360 nan 0.000 0.455 335 L N -0.588 120.393 121.223 -0.403 0.000 2.109 335 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 335 L C 1.744 178.432 176.870 -0.303 0.000 1.086 335 L CA 1.768 56.349 54.840 -0.431 0.000 0.760 335 L CB 0.105 41.683 42.059 -0.801 0.000 0.910 335 L HN 0.156 nan 8.230 nan 0.000 0.437 336 G N -2.001 106.664 108.800 -0.226 0.000 3.284 336 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 336 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 336 G C -0.316 174.585 174.900 0.003 0.000 1.158 336 G CA -0.383 44.650 45.100 -0.111 0.000 0.774 336 G HN 0.176 nan 8.290 nan 0.000 0.545 337 Y N 1.256 121.426 120.300 -0.217 0.000 2.511 337 Y HA 0.192 4.742 4.550 -0.000 0.000 0.332 337 Y C 1.114 176.896 175.900 -0.195 0.000 1.177 337 Y CA -0.535 57.362 58.100 -0.338 0.000 1.422 337 Y CB 0.182 38.396 38.460 -0.410 0.000 1.271 337 Y HN 0.417 nan 8.280 nan 0.000 0.550 338 H N 2.557 121.635 119.070 0.014 0.000 2.982 338 H HA -0.175 4.381 4.556 -0.000 0.000 0.336 338 H C 0.506 175.821 175.328 -0.021 0.000 1.302 338 H CA 0.743 56.796 56.048 0.009 0.000 1.204 338 H CB -1.669 28.111 29.762 0.030 0.000 1.502 338 H HN 0.700 nan 8.280 nan 0.000 0.446 339 I N -0.994 119.586 120.570 0.017 0.000 2.556 339 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 339 I C 0.675 176.734 176.117 -0.098 0.000 1.105 339 I CA 0.884 62.115 61.300 -0.116 0.000 1.436 339 I CB 0.143 37.956 38.000 -0.313 0.000 1.139 339 I HN 0.030 nan 8.210 nan 0.000 0.438 340 Y N -0.249 120.161 120.300 0.184 0.000 2.528 340 Y HA 0.499 5.049 4.550 -0.000 0.000 0.335 340 Y C 0.406 176.365 175.900 0.097 0.000 1.093 340 Y CA -1.745 56.419 58.100 0.106 0.000 1.134 340 Y CB 1.277 39.772 38.460 0.059 0.000 1.253 340 Y HN -0.218 nan 8.280 nan 0.000 0.478 341 S N 0.274 116.113 115.700 0.233 0.000 2.565 341 S HA 0.470 4.940 4.470 -0.000 0.000 0.290 341 S C 0.064 174.723 174.600 0.098 0.000 1.150 341 S CA 0.019 58.302 58.200 0.137 0.000 1.058 341 S CB 0.251 63.506 63.200 0.090 0.000 1.032 341 S HN 0.827 nan 8.310 nan 0.000 0.510 342 S N 1.713 117.458 115.700 0.076 0.000 3.587 342 S HA -0.128 4.342 4.470 -0.000 0.000 0.337 342 S C -0.390 174.232 174.600 0.038 0.000 1.119 342 S CA 1.217 59.445 58.200 0.046 0.000 0.976 342 S CB -1.881 61.335 63.200 0.027 0.000 0.922 342 S HN 0.843 nan 8.310 nan 0.000 0.503 343 D N 1.528 121.969 120.400 0.068 0.000 2.340 343 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 343 D C -2.085 174.262 176.300 0.077 0.000 0.988 343 D CA -1.346 52.687 54.000 0.054 0.000 0.959 343 D CB 1.014 41.850 40.800 0.061 0.000 1.226 343 D HN 0.100 nan 8.370 nan 0.000 0.509 344 P HA 0.138 nan 4.420 nan 0.000 0.270 344 P C -2.438 174.956 177.300 0.157 0.000 1.223 344 P CA -0.809 62.335 63.100 0.074 0.000 0.785 344 P CB -0.514 31.217 31.700 0.052 0.000 0.923 345 P HA 0.098 nan 4.420 nan 0.000 0.269 345 P C -0.669 176.794 177.300 0.272 0.000 1.217 345 P CA 0.485 63.651 63.100 0.111 0.000 0.783 345 P CB 0.164 31.861 31.700 -0.004 0.000 0.898 346 F N -2.641 117.311 119.950 0.003 0.000 2.745 346 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 346 F C -0.792 175.029 175.800 0.035 0.000 1.155 346 F CA -1.512 56.504 58.000 0.027 0.000 0.937 346 F CB 0.922 39.955 39.000 0.054 0.000 1.361 346 F HN 0.165 nan 8.300 nan 0.000 0.472 347 E N 1.168 121.446 120.200 0.130 0.000 2.249 347 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 347 E C -1.315 175.307 176.600 0.037 0.000 1.016 347 E CA -0.905 55.502 56.400 0.011 0.000 0.830 347 E CB 2.182 31.909 29.700 0.046 0.000 1.081 347 E HN 0.505 nan 8.360 nan 0.000 0.395 348 V N 3.573 123.477 119.914 -0.017 0.000 2.513 348 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 348 V C 0.140 176.307 176.094 0.122 0.000 1.035 348 V CA -0.808 61.531 62.300 0.065 0.000 0.889 348 V CB 1.612 33.444 31.823 0.015 0.000 0.988 348 V HN 0.616 nan 8.190 nan 0.000 0.440 349 R N 2.237 122.800 120.500 0.105 0.000 2.491 349 R HA 0.489 4.829 4.340 -0.000 0.000 0.283 349 R C 0.641 177.026 176.300 0.142 0.000 1.072 349 R CA 0.430 56.575 56.100 0.074 0.000 1.048 349 R CB 0.753 31.074 30.300 0.036 0.000 0.983 349 R HN 0.959 nan 8.270 nan 0.000 0.450 350 G N 1.517 110.383 108.800 0.111 0.000 2.630 350 G HA2 0.319 4.279 3.960 -0.000 0.000 0.223 350 G HA3 0.319 4.279 3.960 -0.000 0.000 0.223 350 G C 0.619 175.591 174.900 0.120 0.000 1.434 350 G CA 0.081 45.301 45.100 0.199 0.000 1.057 350 G HN 0.737 nan 8.290 nan 0.000 0.570 351 A N -0.277 122.622 122.820 0.132 0.000 1.940 351 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 351 A C 1.251 178.883 177.584 0.080 0.000 1.176 351 A CA 2.209 54.305 52.037 0.098 0.000 0.631 351 A CB -0.793 18.268 19.000 0.103 0.000 0.814 351 A HN 0.858 nan 8.150 nan 0.000 0.446 352 N N -2.406 116.345 118.700 0.085 0.000 2.629 352 N HA 0.252 4.992 4.740 -0.000 0.000 0.279 352 N C 0.257 175.750 175.510 -0.027 0.000 1.344 352 N CA -0.182 52.920 53.050 0.086 0.000 0.789 352 N CB 0.360 38.997 38.487 0.251 0.000 1.508 352 N HN 0.263 nan 8.380 nan 0.000 0.516 353 Q N -0.788 118.857 119.800 -0.257 0.000 2.364 353 Q HA -0.048 4.292 4.340 -0.000 0.000 0.207 353 Q C -0.288 175.428 176.000 -0.474 0.000 0.970 353 Q CA 0.942 56.463 55.803 -0.469 0.000 0.888 353 Q CB -0.125 28.158 28.738 -0.758 0.000 0.951 353 Q HN 0.707 nan 8.270 nan 0.000 0.469 354 W N 0.991 122.267 121.300 -0.039 0.000 3.388 354 W HA 0.394 5.054 4.660 0.000 0.000 0.324 354 W C -0.078 176.381 176.519 -0.100 0.000 1.250 354 W CA -0.428 56.883 57.345 -0.057 0.000 1.809 354 W CB 0.280 29.713 29.460 -0.044 0.000 1.083 354 W HN 0.034 nan 8.180 nan 0.000 0.685 355 I N 1.273 121.849 120.570 0.009 0.000 2.355 355 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 355 I C -0.143 175.814 176.117 -0.267 0.000 0.999 355 I CA -0.361 60.842 61.300 -0.163 0.000 1.163 355 I CB 1.373 39.283 38.000 -0.149 0.000 1.316 355 I HN -0.390 nan 8.210 nan 0.000 0.454 356 K N 5.814 126.002 120.400 -0.352 0.000 2.324 356 K HA 0.615 4.935 4.320 -0.000 0.000 0.253 356 K C -1.394 174.960 176.600 -0.410 0.000 0.932 356 K CA -0.555 55.567 56.287 -0.274 0.000 0.799 356 K CB 2.043 34.468 32.500 -0.125 0.000 1.154 356 K HN 0.217 nan 8.250 nan 0.000 0.425 357 F N 1.635 121.566 119.950 -0.031 0.000 2.480 357 F HA 0.385 4.912 4.527 -0.000 0.000 0.329 357 F C 0.551 176.307 175.800 -0.073 0.000 1.091 357 F CA -0.792 57.182 58.000 -0.042 0.000 0.972 357 F CB 1.445 40.416 39.000 -0.048 0.000 1.150 357 F HN 0.173 nan 8.300 nan 0.000 0.467 358 K N 1.163 121.668 120.400 0.175 0.000 2.298 358 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 358 K C -0.481 176.108 176.600 -0.018 0.000 1.032 358 K CA -0.057 56.261 56.287 0.052 0.000 0.958 358 K CB 0.999 33.559 32.500 0.100 0.000 0.978 358 K HN 0.609 nan 8.250 nan 0.000 0.472 359 S N 4.009 119.503 115.700 -0.343 0.000 2.667 359 S HA 0.263 4.733 4.470 -0.000 0.000 0.304 359 S C -0.786 173.496 174.600 -0.530 0.000 1.135 359 S CA -0.856 57.015 58.200 -0.549 0.000 1.125 359 S CB 0.369 62.858 63.200 -1.184 0.000 0.996 359 S HN 0.434 nan 8.310 nan 0.000 0.474 360 V N 3.367 122.841 119.914 -0.732 0.000 2.716 360 V HA 0.716 4.836 4.120 -0.000 0.000 0.304 360 V C 0.665 176.504 176.094 -0.425 0.000 1.053 360 V CA -0.497 61.472 62.300 -0.552 0.000 0.984 360 V CB 1.308 32.737 31.823 -0.656 0.000 1.021 360 V HN 0.719 nan 8.190 nan 0.000 0.467 361 S N 0.000 115.607 115.700 -0.154 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 361 S CB 0.000 63.238 63.200 0.063 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517