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 1tve_1_B DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.034 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 3 T N 1.677 116.206 114.554 -0.041 0.000 3.253 3 T HA 0.471 4.821 4.350 -0.000 0.000 0.391 3 T C -0.205 174.444 174.700 -0.085 0.000 1.527 3 T CA -0.432 61.637 62.100 -0.053 0.000 1.268 3 T CB -0.486 68.359 68.868 -0.039 0.000 1.126 3 T HN 0.517 nan 8.240 nan 0.000 0.620 4 K N 2.225 122.568 120.400 -0.095 0.000 2.397 4 K HA 0.300 4.620 4.320 -0.000 0.000 0.202 4 K C -0.180 176.323 176.600 -0.162 0.000 1.022 4 K CA -0.222 55.981 56.287 -0.140 0.000 1.141 4 K CB 0.900 33.334 32.500 -0.110 0.000 0.857 4 K HN 0.330 nan 8.250 nan 0.000 0.514 5 V N 1.727 121.567 119.914 -0.124 0.000 2.334 5 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 5 V C -0.805 175.228 176.094 -0.100 0.000 1.016 5 V CA -0.921 61.316 62.300 -0.105 0.000 0.832 5 V CB 1.499 33.282 31.823 -0.066 0.000 0.999 5 V HN -0.066 nan 8.190 nan 0.000 0.439 6 V N 5.234 125.079 119.914 -0.115 0.000 2.711 6 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 6 V C -0.845 175.247 176.094 -0.003 0.000 1.097 6 V CA -0.510 61.751 62.300 -0.064 0.000 0.906 6 V CB 2.509 34.278 31.823 -0.091 0.000 1.015 6 V HN 0.954 nan 8.190 nan 0.000 0.427 7 N N 4.176 122.899 118.700 0.038 0.000 2.498 7 N HA 0.723 5.463 4.740 -0.000 0.000 0.287 7 N C -0.977 174.587 175.510 0.090 0.000 1.097 7 N CA -0.355 52.744 53.050 0.082 0.000 0.973 7 N CB 2.042 40.606 38.487 0.129 0.000 1.153 7 N HN 0.493 nan 8.380 nan 0.000 0.472 8 V N 0.471 120.442 119.914 0.095 0.000 2.735 8 V HA 0.802 4.922 4.120 -0.000 0.000 0.310 8 V C -0.502 175.619 176.094 0.045 0.000 1.061 8 V CA -1.000 61.347 62.300 0.079 0.000 0.913 8 V CB 1.692 33.587 31.823 0.120 0.000 1.005 8 V HN 0.779 nan 8.190 nan 0.000 0.428 9 A N 3.773 126.598 122.820 0.008 0.000 2.303 9 A HA 0.827 5.147 4.320 -0.000 0.000 0.320 9 A C -0.874 176.690 177.584 -0.035 0.000 1.192 9 A CA -0.514 51.515 52.037 -0.014 0.000 0.821 9 A CB 1.350 20.331 19.000 -0.032 0.000 1.188 9 A HN 0.686 nan 8.150 nan 0.000 0.492 10 V N 4.689 124.593 119.914 -0.016 0.000 2.357 10 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 10 V C -0.355 175.723 176.094 -0.026 0.000 1.018 10 V CA -0.106 62.181 62.300 -0.022 0.000 0.841 10 V CB 0.971 32.815 31.823 0.036 0.000 0.991 10 V HN 0.737 nan 8.190 nan 0.000 0.437 11 I N 4.361 124.906 120.570 -0.042 0.000 2.339 11 I HA 0.788 4.958 4.170 -0.000 0.000 0.290 11 I C 0.672 176.794 176.117 0.007 0.000 0.994 11 I CA -0.363 60.935 61.300 -0.005 0.000 1.191 11 I CB 1.525 39.529 38.000 0.006 0.000 1.343 11 I HN 0.821 nan 8.210 nan 0.000 0.458 12 G N 4.512 113.333 108.800 0.035 0.000 2.895 12 G HA2 0.203 4.163 3.960 -0.000 0.000 0.686 12 G HA3 0.203 4.163 3.960 -0.000 0.000 0.686 12 G C -0.477 174.463 174.900 0.068 0.000 1.108 12 G CA -0.292 44.840 45.100 0.053 0.000 0.761 12 G HN 1.169 nan 8.290 nan 0.000 0.611 13 A N 1.123 124.006 122.820 0.105 0.000 2.958 13 A HA 0.773 5.093 4.320 -0.000 0.000 0.214 13 A C 1.481 179.166 177.584 0.168 0.000 0.902 13 A CA 0.939 53.075 52.037 0.166 0.000 1.136 13 A CB -0.116 19.029 19.000 0.241 0.000 1.250 13 A HN 2.263 nan 8.150 nan 0.000 0.497 14 G N -0.324 108.546 108.800 0.117 0.000 2.547 14 G HA2 0.186 4.145 3.960 -0.000 0.000 0.214 14 G HA3 0.186 4.145 3.960 -0.000 0.000 0.214 14 G C 1.067 176.023 174.900 0.094 0.000 1.254 14 G CA 1.890 47.046 45.100 0.093 0.000 0.817 14 G HN 0.511 nan 8.290 nan 0.000 0.551 15 V N -0.607 119.359 119.914 0.087 0.000 3.668 15 V HA 0.036 4.156 4.120 -0.000 0.000 0.199 15 V C 2.692 178.845 176.094 0.099 0.000 1.241 15 V CA 0.708 63.054 62.300 0.078 0.000 1.308 15 V CB 0.351 32.200 31.823 0.042 0.000 1.411 15 V HN 0.305 nan 8.190 nan 0.000 0.535 16 V N -0.026 119.938 119.914 0.083 0.000 2.867 16 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 16 V C 1.980 178.158 176.094 0.140 0.000 1.099 16 V CA 2.417 64.775 62.300 0.096 0.000 1.122 16 V CB -1.377 30.487 31.823 0.068 0.000 0.708 16 V HN 0.484 nan 8.190 nan 0.000 0.490 17 G N 0.413 109.293 108.800 0.133 0.000 2.426 17 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 17 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 17 G C 1.614 176.658 174.900 0.241 0.000 1.156 17 G CA 0.861 46.057 45.100 0.159 0.000 0.802 17 G HN 0.603 nan 8.290 nan 0.000 0.534 18 S N 1.507 117.366 115.700 0.266 0.000 2.368 18 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 18 S C 2.683 177.503 174.600 0.367 0.000 1.029 18 S CA 1.095 59.546 58.200 0.418 0.000 0.988 18 S CB -0.312 63.049 63.200 0.269 0.000 0.838 18 S HN 0.505 nan 8.310 nan 0.000 0.462 19 A N 1.238 124.195 122.820 0.228 0.000 1.929 19 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 19 A C 1.863 179.532 177.584 0.142 0.000 1.176 19 A CA 0.946 53.082 52.037 0.166 0.000 0.628 19 A CB -0.844 18.225 19.000 0.114 0.000 0.816 19 A HN 0.449 nan 8.150 nan 0.000 0.444 20 F N 0.804 120.771 119.950 0.030 0.000 2.126 20 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 20 F C 1.797 177.547 175.800 -0.083 0.000 1.096 20 F CA 1.727 59.708 58.000 -0.033 0.000 1.255 20 F CB -0.226 38.743 39.000 -0.052 0.000 0.997 20 F HN 0.151 nan 8.300 nan 0.000 0.479 21 L N -0.314 120.784 121.223 -0.209 0.000 2.023 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 21 L C 2.237 178.962 176.870 -0.243 0.000 1.073 21 L CA 1.368 55.911 54.840 -0.494 0.000 0.745 21 L CB -0.946 40.500 42.059 -1.022 0.000 0.900 21 L HN -0.014 nan 8.230 nan 0.000 0.435 22 D N -0.039 120.455 120.400 0.156 0.000 2.172 22 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 22 D C 2.281 178.591 176.300 0.017 0.000 0.999 22 D CA 1.396 55.535 54.000 0.233 0.000 0.856 22 D CB -0.100 40.835 40.800 0.226 0.000 0.934 22 D HN 0.413 nan 8.370 nan 0.000 0.453 23 Q N -0.678 119.064 119.800 -0.098 0.000 2.089 23 Q HA -0.010 4.330 4.340 -0.000 0.000 0.195 23 Q C 2.221 178.065 176.000 -0.259 0.000 0.963 23 Q CA 0.149 55.860 55.803 -0.153 0.000 0.834 23 Q CB -0.108 28.543 28.738 -0.145 0.000 0.906 23 Q HN 0.176 nan 8.270 nan 0.000 0.452 24 L N 0.845 121.780 121.223 -0.480 0.000 2.089 24 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 24 L C 1.715 178.413 176.870 -0.287 0.000 1.079 24 L CA 1.765 56.282 54.840 -0.538 0.000 0.758 24 L CB -0.269 41.300 42.059 -0.816 0.000 0.891 24 L HN 0.178 nan 8.230 nan 0.000 0.433 25 L N -1.254 119.846 121.223 -0.204 0.000 2.121 25 L HA 0.072 4.412 4.340 -0.000 0.000 0.200 25 L C 2.461 179.302 176.870 -0.050 0.000 1.077 25 L CA 0.820 55.603 54.840 -0.095 0.000 0.766 25 L CB -0.952 41.075 42.059 -0.054 0.000 0.931 25 L HN 0.208 nan 8.230 nan 0.000 0.452 26 A N -0.367 122.431 122.820 -0.037 0.000 2.259 26 A HA -0.136 4.184 4.320 -0.000 0.000 0.212 26 A C 1.482 179.047 177.584 -0.031 0.000 1.178 26 A CA 0.575 52.601 52.037 -0.018 0.000 0.734 26 A CB -0.570 18.427 19.000 -0.006 0.000 0.774 26 A HN 0.323 nan 8.150 nan 0.000 0.481 27 M N 1.332 120.898 119.600 -0.057 0.000 2.775 27 M HA 0.175 4.655 4.480 -0.000 0.000 0.313 27 M C -0.775 175.518 176.300 -0.012 0.000 1.429 27 M CA 0.005 55.272 55.300 -0.055 0.000 1.494 27 M CB -0.707 31.823 32.600 -0.117 0.000 1.274 27 M HN -0.030 nan 8.290 nan 0.000 0.491 28 K N 2.657 123.055 120.400 -0.002 0.000 2.412 28 K HA 0.167 4.487 4.320 -0.000 0.000 0.284 28 K C -0.154 176.461 176.600 0.025 0.000 1.046 28 K CA 0.140 56.435 56.287 0.013 0.000 0.999 28 K CB 0.402 32.906 32.500 0.006 0.000 0.941 28 K HN 0.709 nan 8.250 nan 0.000 0.474 29 S N -0.280 115.448 115.700 0.046 0.000 2.638 29 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 29 S C 0.808 175.431 174.600 0.038 0.000 1.157 29 S CA -0.539 57.698 58.200 0.061 0.000 0.826 29 S CB 1.443 64.726 63.200 0.139 0.000 1.139 29 S HN 0.460 nan 8.310 nan 0.000 0.474 30 T N 0.418 114.988 114.554 0.026 0.000 2.812 30 T HA 0.170 4.520 4.350 -0.000 0.000 0.264 30 T C 0.910 175.589 174.700 -0.036 0.000 1.042 30 T CA 0.828 62.925 62.100 -0.004 0.000 1.140 30 T CB -0.856 68.008 68.868 -0.006 0.000 0.870 30 T HN 0.526 nan 8.240 nan 0.000 0.445 31 I N 1.393 121.929 120.570 -0.056 0.000 3.138 31 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 31 I C 0.015 175.977 176.117 -0.257 0.000 1.148 31 I CA -0.477 60.706 61.300 -0.195 0.000 1.315 31 I CB 0.704 38.509 38.000 -0.325 0.000 1.426 31 I HN 0.029 nan 8.210 nan 0.000 0.615 32 T N 2.274 116.595 114.554 -0.389 0.000 2.809 32 T HA 0.452 4.802 4.350 -0.000 0.000 0.284 32 T C -1.023 173.416 174.700 -0.435 0.000 0.992 32 T CA -0.365 61.566 62.100 -0.282 0.000 0.957 32 T CB 0.408 69.190 68.868 -0.143 0.000 0.942 32 T HN 0.177 nan 8.240 nan 0.000 0.439 33 Y N 2.657 122.939 120.300 -0.029 0.000 2.342 33 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 33 Y C 0.654 176.538 175.900 -0.026 0.000 0.965 33 Y CA -1.117 56.965 58.100 -0.029 0.000 1.159 33 Y CB 0.893 39.326 38.460 -0.045 0.000 1.157 33 Y HN 0.466 nan 8.280 nan 0.000 0.486 34 N N 3.953 122.709 118.700 0.093 0.000 2.437 34 N HA 0.162 4.902 4.740 -0.000 0.000 0.259 34 N C -1.141 174.410 175.510 0.068 0.000 0.983 34 N CA -0.631 52.458 53.050 0.065 0.000 0.937 34 N CB 2.106 40.624 38.487 0.052 0.000 1.122 34 N HN 0.531 nan 8.380 nan 0.000 0.499 35 L N 4.664 125.908 121.223 0.035 0.000 2.401 35 L HA 0.081 4.421 4.340 -0.000 0.000 0.283 35 L C 1.222 178.099 176.870 0.013 0.000 1.151 35 L CA -0.019 54.828 54.840 0.011 0.000 0.942 35 L CB 0.039 42.070 42.059 -0.047 0.000 1.283 35 L HN 0.405 nan 8.230 nan 0.000 0.442 36 V N 3.154 123.086 119.914 0.031 0.000 3.217 36 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 36 V C 0.574 176.656 176.094 -0.020 0.000 1.135 36 V CA 0.660 62.968 62.300 0.015 0.000 1.142 36 V CB -0.718 31.135 31.823 0.050 0.000 0.754 36 V HN 0.619 nan 8.190 nan 0.000 0.484 37 L N 0.217 121.435 121.223 -0.009 0.000 2.643 37 L HA 0.539 4.879 4.340 -0.000 0.000 0.257 37 L C -2.022 174.842 176.870 -0.010 0.000 0.922 37 L CA -0.801 54.034 54.840 -0.008 0.000 0.909 37 L CB 2.211 44.275 42.059 0.008 0.000 1.424 37 L HN 0.164 nan 8.230 nan 0.000 0.422 38 L N 4.889 126.107 121.223 -0.009 0.000 2.353 38 L HA 0.798 5.138 4.340 -0.000 0.000 0.270 38 L C -0.637 176.244 176.870 0.017 0.000 1.003 38 L CA 0.017 54.850 54.840 -0.011 0.000 0.862 38 L CB 1.444 43.485 42.059 -0.030 0.000 1.221 38 L HN 0.608 nan 8.230 nan 0.000 0.430 39 A N 3.853 126.686 122.820 0.022 0.000 2.394 39 A HA 0.678 4.997 4.320 -0.000 0.000 0.333 39 A C -0.523 177.088 177.584 0.045 0.000 1.397 39 A CA -0.499 51.558 52.037 0.034 0.000 0.884 39 A CB 0.374 19.394 19.000 0.034 0.000 1.147 39 A HN 0.615 nan 8.150 nan 0.000 0.505 40 E N 2.730 122.964 120.200 0.057 0.000 2.214 40 E HA 0.708 5.058 4.350 -0.000 0.000 0.274 40 E C 0.956 177.589 176.600 0.056 0.000 0.977 40 E CA 0.461 56.900 56.400 0.066 0.000 0.827 40 E CB 1.381 31.135 29.700 0.089 0.000 1.130 40 E HN 1.521 nan 8.360 nan 0.000 0.394 41 A N 4.266 127.118 122.820 0.054 0.000 5.236 41 A HA -0.435 3.885 4.320 -0.000 0.000 0.362 41 A C 1.420 179.026 177.584 0.036 0.000 1.578 41 A CA 2.797 54.859 52.037 0.043 0.000 0.710 41 A CB -1.694 17.329 19.000 0.038 0.000 1.528 41 A HN 0.868 nan 8.150 nan 0.000 0.421 42 E N -0.811 119.407 120.200 0.030 0.000 2.152 42 E HA 0.090 4.439 4.350 -0.000 0.000 0.195 42 E C 0.495 177.110 176.600 0.025 0.000 0.934 42 E CA -0.308 56.106 56.400 0.023 0.000 0.869 42 E CB -0.118 29.592 29.700 0.016 0.000 0.842 42 E HN 0.519 nan 8.360 nan 0.000 0.472 43 R N 2.189 122.706 120.500 0.029 0.000 2.446 43 R HA 0.246 4.586 4.340 -0.000 0.000 0.325 43 R C -0.320 176.004 176.300 0.039 0.000 0.997 43 R CA 0.229 56.348 56.100 0.031 0.000 1.010 43 R CB 0.581 30.903 30.300 0.036 0.000 0.946 43 R HN 0.117 nan 8.270 nan 0.000 0.422 44 S N 2.182 117.900 115.700 0.030 0.000 2.798 44 S HA 0.642 5.112 4.470 -0.000 0.000 0.312 44 S C 0.135 174.751 174.600 0.027 0.000 1.122 44 S CA -0.713 57.505 58.200 0.030 0.000 0.949 44 S CB 1.554 64.766 63.200 0.020 0.000 1.235 44 S HN 0.493 nan 8.310 nan 0.000 0.552 45 L N 1.648 122.884 121.223 0.021 0.000 2.527 45 L HA 0.459 4.799 4.340 -0.000 0.000 0.261 45 L C -0.502 176.367 176.870 -0.003 0.000 1.534 45 L CA -0.008 54.841 54.840 0.015 0.000 0.757 45 L CB 0.397 42.475 42.059 0.033 0.000 0.999 45 L HN 0.541 nan 8.230 nan 0.000 0.517 46 I N -0.206 120.354 120.570 -0.016 0.000 3.138 46 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 46 I C 0.488 176.570 176.117 -0.059 0.000 1.148 46 I CA 0.457 61.736 61.300 -0.035 0.000 1.315 46 I CB 1.561 39.527 38.000 -0.057 0.000 1.426 46 I HN 0.365 nan 8.210 nan 0.000 0.615 47 S N 5.123 120.764 115.700 -0.098 0.000 2.389 47 S HA 0.261 4.731 4.470 -0.000 0.000 0.201 47 S C 0.663 175.128 174.600 -0.225 0.000 1.422 47 S CA -0.805 57.324 58.200 -0.118 0.000 1.216 47 S CB 0.384 63.534 63.200 -0.083 0.000 1.130 47 S HN 0.653 nan 8.310 nan 0.000 0.465 48 K N 2.360 122.650 120.400 -0.184 0.000 2.034 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 48 K C 1.141 177.660 176.600 -0.134 0.000 1.051 48 K CA 2.031 58.199 56.287 -0.199 0.000 0.931 48 K CB -0.500 31.933 32.500 -0.112 0.000 0.715 48 K HN 0.854 nan 8.250 nan 0.000 0.446 49 D N -0.234 120.155 120.400 -0.018 0.000 2.332 49 D HA -0.100 4.540 4.640 -0.000 0.000 0.244 49 D C 0.334 176.776 176.300 0.238 0.000 1.136 49 D CA -0.142 53.931 54.000 0.122 0.000 0.884 49 D CB -0.716 40.134 40.800 0.084 0.000 0.906 49 D HN 0.162 nan 8.370 nan 0.000 0.520 50 F N 0.036 120.021 119.950 0.058 0.000 2.993 50 F HA -0.328 4.198 4.527 -0.000 0.000 0.323 50 F C 1.011 176.828 175.800 0.029 0.000 0.708 50 F CA 0.986 59.015 58.000 0.048 0.000 1.007 50 F CB -2.265 36.758 39.000 0.038 0.000 1.432 50 F HN 0.153 nan 8.300 nan 0.000 0.336 51 S N 1.380 117.164 115.700 0.141 0.000 2.576 51 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 51 S C -1.446 173.189 174.600 0.059 0.000 1.339 51 S CA -1.191 57.063 58.200 0.090 0.000 1.039 51 S CB 1.279 64.516 63.200 0.062 0.000 0.902 51 S HN 0.094 nan 8.310 nan 0.000 0.516 52 P HA 0.008 nan 4.420 nan 0.000 0.275 52 P C -0.544 176.768 177.300 0.021 0.000 1.262 52 P CA -0.207 62.913 63.100 0.033 0.000 0.834 52 P CB 0.283 32.001 31.700 0.029 0.000 1.098 53 L N 0.595 121.826 121.223 0.014 0.000 2.494 53 L HA 0.239 4.579 4.340 -0.000 0.000 0.251 53 L C 0.286 177.170 176.870 0.024 0.000 1.119 53 L CA -0.661 54.188 54.840 0.014 0.000 1.026 53 L CB -0.777 41.285 42.059 0.005 0.000 1.370 53 L HN 0.157 nan 8.230 nan 0.000 0.426 54 N N 1.702 120.417 118.700 0.025 0.000 2.381 54 N HA 0.001 4.741 4.740 -0.000 0.000 0.288 54 N C 0.544 176.077 175.510 0.039 0.000 1.346 54 N CA 0.137 53.205 53.050 0.029 0.000 0.970 54 N CB 0.889 39.391 38.487 0.024 0.000 1.351 54 N HN 0.297 nan 8.380 nan 0.000 0.488 55 V N -0.226 119.719 119.914 0.051 0.000 3.837 55 V HA 0.520 4.640 4.120 -0.000 0.000 0.182 55 V C 1.283 177.425 176.094 0.081 0.000 1.356 55 V CA 0.534 62.878 62.300 0.073 0.000 1.260 55 V CB -0.285 31.604 31.823 0.111 0.000 1.287 55 V HN 0.720 nan 8.190 nan 0.000 0.572 56 G N 0.584 109.444 108.800 0.099 0.000 2.715 56 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.221 56 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.221 56 G C 0.081 175.085 174.900 0.173 0.000 1.204 56 G CA 0.102 45.262 45.100 0.100 0.000 1.063 56 G HN 0.555 nan 8.290 nan 0.000 0.586 57 S N 0.051 115.824 115.700 0.123 0.000 2.607 57 S HA 0.479 4.948 4.470 -0.000 0.000 0.272 57 S C 0.685 175.295 174.600 0.016 0.000 1.166 57 S CA 1.019 59.287 58.200 0.113 0.000 1.021 57 S CB 0.678 63.896 63.200 0.030 0.000 1.113 57 S HN 1.632 nan 8.310 nan 0.000 0.531 58 D N 0.384 120.674 120.400 -0.183 0.000 2.782 58 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 58 D C 0.943 177.073 176.300 -0.283 0.000 1.165 58 D CA 0.940 54.756 54.000 -0.307 0.000 0.664 58 D CB -0.708 39.998 40.800 -0.156 0.000 1.056 58 D HN 0.668 nan 8.370 nan 0.000 0.423 59 W N -0.509 120.789 121.300 -0.004 0.000 2.359 59 W HA -0.182 4.478 4.660 -0.000 0.000 0.275 59 W C 1.493 178.015 176.519 0.004 0.000 1.217 59 W CA 0.835 58.180 57.345 0.000 0.000 1.196 59 W CB -0.876 28.584 29.460 0.001 0.000 1.129 59 W HN 0.179 nan 8.180 nan 0.000 0.566 60 K N 1.108 121.223 120.400 -0.475 0.000 2.160 60 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 60 K C 2.445 178.998 176.600 -0.077 0.000 1.047 60 K CA 1.998 58.102 56.287 -0.304 0.000 0.930 60 K CB -0.352 31.826 32.500 -0.536 0.000 0.720 60 K HN 0.182 nan 8.250 nan 0.000 0.450 61 A N 0.639 123.410 122.820 -0.083 0.000 2.123 61 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 61 A C 2.135 179.730 177.584 0.019 0.000 1.152 61 A CA 1.034 53.052 52.037 -0.032 0.000 0.728 61 A CB -0.128 18.843 19.000 -0.048 0.000 0.814 61 A HN 0.281 nan 8.150 nan 0.000 0.464 62 A N -0.625 122.231 122.820 0.059 0.000 1.970 62 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 62 A C 1.982 179.623 177.584 0.096 0.000 1.170 62 A CA 1.409 53.497 52.037 0.084 0.000 0.645 62 A CB -0.338 18.736 19.000 0.123 0.000 0.816 62 A HN 0.548 nan 8.150 nan 0.000 0.447 63 L N -0.719 120.584 121.223 0.135 0.000 2.127 63 L HA 0.236 4.575 4.340 -0.000 0.000 0.203 63 L C 2.563 179.483 176.870 0.083 0.000 1.080 63 L CA 1.780 56.697 54.840 0.128 0.000 0.768 63 L CB -0.736 41.445 42.059 0.203 0.000 0.924 63 L HN 0.280 nan 8.230 nan 0.000 0.444 64 A N 0.265 123.126 122.820 0.069 0.000 1.845 64 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 64 A C 1.644 179.246 177.584 0.030 0.000 1.195 64 A CA 1.086 53.148 52.037 0.041 0.000 0.616 64 A CB -1.352 17.661 19.000 0.022 0.000 0.832 64 A HN 0.469 nan 8.150 nan 0.000 0.443 65 A N -0.005 122.830 122.820 0.025 0.000 2.797 65 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 65 A C 0.282 177.880 177.584 0.024 0.000 1.580 65 A CA 0.677 52.725 52.037 0.019 0.000 1.277 65 A CB -0.667 18.341 19.000 0.012 0.000 1.101 65 A HN 0.590 nan 8.150 nan 0.000 0.562 66 S N 0.325 116.038 115.700 0.023 0.000 2.705 66 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 66 S C 0.895 175.503 174.600 0.014 0.000 1.174 66 S CA 0.325 58.537 58.200 0.021 0.000 0.823 66 S CB 1.145 64.362 63.200 0.029 0.000 1.162 66 S HN 1.000 nan 8.310 nan 0.000 0.487 67 T N -1.732 112.827 114.554 0.010 0.000 3.048 67 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 67 T C 0.224 174.924 174.700 0.000 0.000 0.942 67 T CA 0.262 62.365 62.100 0.004 0.000 0.931 67 T CB -0.691 68.178 68.868 0.001 0.000 1.220 67 T HN 0.602 nan 8.240 nan 0.000 0.503 68 T N 3.492 118.044 114.554 -0.002 0.000 2.793 68 T HA 0.229 4.578 4.350 -0.000 0.000 0.289 68 T C -0.092 174.605 174.700 -0.004 0.000 0.956 68 T CA -0.240 61.854 62.100 -0.010 0.000 1.177 68 T CB 0.678 69.535 68.868 -0.017 0.000 0.897 68 T HN 0.365 nan 8.240 nan 0.000 0.533 69 K N 3.376 123.772 120.400 -0.007 0.000 2.368 69 K HA 0.085 4.405 4.320 -0.000 0.000 0.282 69 K C 0.007 176.607 176.600 -0.001 0.000 1.035 69 K CA -0.405 55.881 56.287 -0.001 0.000 0.973 69 K CB 0.372 32.871 32.500 -0.003 0.000 0.957 69 K HN 0.516 nan 8.250 nan 0.000 0.474 70 T N 5.877 120.436 114.554 0.009 0.000 2.750 70 T HA -0.004 4.346 4.350 -0.000 0.000 0.277 70 T C 0.306 175.012 174.700 0.010 0.000 0.996 70 T CA -0.032 62.077 62.100 0.015 0.000 1.195 70 T CB -0.565 68.319 68.868 0.027 0.000 0.963 70 T HN 0.476 nan 8.240 nan 0.000 0.516 71 L N 3.432 124.658 121.223 0.005 0.000 2.410 71 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 71 L C -2.210 174.663 176.870 0.005 0.000 1.152 71 L CA -2.209 52.631 54.840 -0.000 0.000 0.855 71 L CB -0.778 41.276 42.059 -0.008 0.000 1.129 71 L HN 0.281 nan 8.230 nan 0.000 0.463 72 P HA -0.065 nan 4.420 nan 0.000 0.271 72 P C 0.735 177.980 177.300 -0.092 0.000 1.212 72 P CA 0.127 63.213 63.100 -0.023 0.000 0.788 72 P CB 0.516 32.212 31.700 -0.006 0.000 0.865 73 L N 0.427 121.506 121.223 -0.240 0.000 2.341 73 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 73 L C 1.314 177.888 176.870 -0.494 0.000 1.115 73 L CA 1.098 55.634 54.840 -0.507 0.000 0.820 73 L CB -0.492 40.854 42.059 -1.188 0.000 0.944 73 L HN 0.365 nan 8.230 nan 0.000 0.452 74 D N 0.009 120.249 120.400 -0.268 0.000 2.333 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 74 D C 0.936 177.198 176.300 -0.064 0.000 0.984 74 D CA 0.793 54.747 54.000 -0.076 0.000 0.873 74 D CB 0.347 41.183 40.800 0.060 0.000 0.935 74 D HN 0.357 nan 8.370 nan 0.000 0.521 75 D N 0.031 120.395 120.400 -0.060 0.000 2.407 75 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 75 D C 1.896 178.212 176.300 0.027 0.000 1.083 75 D CA -0.130 53.862 54.000 -0.012 0.000 0.844 75 D CB 0.840 41.639 40.800 -0.002 0.000 0.967 75 D HN 0.120 nan 8.370 nan 0.000 0.506 76 L N 0.724 121.947 121.223 -0.000 0.000 2.168 76 L HA 0.149 4.489 4.340 -0.000 0.000 0.203 76 L C 1.905 178.810 176.870 0.059 0.000 1.078 76 L CA 1.161 56.057 54.840 0.094 0.000 0.780 76 L CB -0.222 41.899 42.059 0.103 0.000 0.939 76 L HN -0.150 nan 8.230 nan 0.000 0.451 77 I N 0.091 120.594 120.570 -0.111 0.000 2.614 77 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 77 I C 1.930 178.009 176.117 -0.063 0.000 1.189 77 I CA 0.954 62.143 61.300 -0.185 0.000 1.462 77 I CB -0.592 37.087 38.000 -0.536 0.000 1.092 77 I HN 0.331 nan 8.210 nan 0.000 0.442 78 A N -0.616 122.192 122.820 -0.021 0.000 2.370 78 A HA -0.005 4.315 4.320 -0.000 0.000 0.238 78 A C 1.516 179.168 177.584 0.113 0.000 1.289 78 A CA 0.485 52.538 52.037 0.026 0.000 0.885 78 A CB -0.684 18.323 19.000 0.012 0.000 0.961 78 A HN 0.570 nan 8.150 nan 0.000 0.499 79 H N -1.443 117.652 119.070 0.040 0.000 2.027 79 H HA 0.246 4.801 4.556 -0.000 0.000 0.209 79 H C 1.303 176.730 175.328 0.165 0.000 0.903 79 H CA 0.756 56.850 56.048 0.078 0.000 1.078 79 H CB -0.550 29.235 29.762 0.038 0.000 1.248 79 H HN 0.081 nan 8.280 nan 0.000 0.432 80 L N 1.326 122.263 121.223 -0.476 0.000 2.089 80 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 80 L C 2.263 179.127 176.870 -0.009 0.000 1.079 80 L CA 1.923 56.568 54.840 -0.325 0.000 0.758 80 L CB -0.457 41.540 42.059 -0.103 0.000 0.891 80 L HN 0.347 nan 8.230 nan 0.000 0.433 81 K N -0.355 120.049 120.400 0.006 0.000 2.127 81 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 81 K C 1.862 178.453 176.600 -0.014 0.000 1.047 81 K CA 2.014 58.305 56.287 0.007 0.000 0.927 81 K CB -0.606 31.901 32.500 0.011 0.000 0.716 81 K HN 0.534 nan 8.250 nan 0.000 0.450 82 T N -0.945 113.642 114.554 0.055 0.000 3.118 82 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 82 T C 0.953 175.445 174.700 -0.348 0.000 1.166 82 T CA 0.309 62.420 62.100 0.018 0.000 1.073 82 T CB -0.188 68.834 68.868 0.257 0.000 0.884 82 T HN 0.017 nan 8.240 nan 0.000 0.550 83 S N 2.268 117.704 115.700 -0.438 0.000 2.549 83 S HA 0.173 4.643 4.470 -0.000 0.000 0.286 83 S C -1.243 173.017 174.600 -0.567 0.000 1.314 83 S CA -1.250 56.403 58.200 -0.912 0.000 1.062 83 S CB 0.873 63.919 63.200 -0.258 0.000 0.865 83 S HN 0.161 nan 8.310 nan 0.000 0.498 84 P HA 0.047 nan 4.420 nan 0.000 0.215 84 P C -0.209 176.981 177.300 -0.183 0.000 1.157 84 P CA 1.081 63.999 63.100 -0.304 0.000 0.859 84 P CB 0.220 31.766 31.700 -0.256 0.000 0.786 85 K N -0.833 119.473 120.400 -0.157 0.000 2.139 85 K HA 0.429 4.749 4.320 -0.000 0.000 0.243 85 K C -2.422 174.140 176.600 -0.063 0.000 0.983 85 K CA -2.764 53.472 56.287 -0.084 0.000 0.890 85 K CB -0.663 31.803 32.500 -0.056 0.000 1.090 85 K HN -0.183 nan 8.250 nan 0.000 0.445 86 P HA -0.030 nan 4.420 nan 0.000 0.270 86 P C -0.524 176.782 177.300 0.011 0.000 1.216 86 P CA -0.085 63.011 63.100 -0.005 0.000 0.788 86 P CB 0.437 32.151 31.700 0.024 0.000 0.883 87 V N 1.809 121.737 119.914 0.023 0.000 2.919 87 V HA 0.519 4.639 4.120 -0.000 0.000 0.316 87 V C 0.317 176.428 176.094 0.028 0.000 1.077 87 V CA -0.552 61.769 62.300 0.035 0.000 0.977 87 V CB 1.746 33.594 31.823 0.042 0.000 1.039 87 V HN 0.344 nan 8.190 nan 0.000 0.441 88 I N 2.666 123.243 120.570 0.013 0.000 2.828 88 I HA 0.521 4.690 4.170 -0.000 0.000 0.302 88 I C -1.513 174.545 176.117 -0.097 0.000 1.101 88 I CA -0.865 60.423 61.300 -0.021 0.000 1.031 88 I CB 2.357 40.370 38.000 0.022 0.000 1.231 88 I HN 0.374 nan 8.210 nan 0.000 0.427 89 L N 5.598 126.707 121.223 -0.190 0.000 2.372 89 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 89 L C -1.080 175.626 176.870 -0.272 0.000 0.988 89 L CA -0.381 54.275 54.840 -0.306 0.000 0.833 89 L CB 1.702 43.394 42.059 -0.612 0.000 1.236 89 L HN 0.287 nan 8.230 nan 0.000 0.410 90 V N 4.127 123.904 119.914 -0.229 0.000 2.259 90 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 90 V C -0.418 175.520 176.094 -0.260 0.000 1.051 90 V CA -0.538 61.580 62.300 -0.304 0.000 0.830 90 V CB 0.885 32.461 31.823 -0.412 0.000 1.080 90 V HN 0.747 nan 8.190 nan 0.000 0.467 91 D N 3.762 124.046 120.400 -0.194 0.000 2.453 91 D HA 0.110 4.750 4.640 -0.000 0.000 0.223 91 D C 0.673 176.946 176.300 -0.045 0.000 1.183 91 D CA -0.090 53.872 54.000 -0.063 0.000 0.933 91 D CB 0.304 41.154 40.800 0.083 0.000 1.038 91 D HN 0.373 nan 8.370 nan 0.000 0.513 92 N N 3.214 121.863 118.700 -0.085 0.000 2.843 92 N HA 0.062 4.802 4.740 -0.000 0.000 0.284 92 N C -0.089 175.436 175.510 0.024 0.000 1.274 92 N CA 0.113 53.128 53.050 -0.058 0.000 1.045 92 N CB 0.327 38.769 38.487 -0.074 0.000 1.370 92 N HN 0.554 nan 8.380 nan 0.000 0.525 93 T N -3.432 111.158 114.554 0.060 0.000 2.654 93 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 93 T C -0.346 174.418 174.700 0.106 0.000 1.062 93 T CA -0.749 61.401 62.100 0.082 0.000 1.041 93 T CB 1.637 70.558 68.868 0.089 0.000 1.417 93 T HN -0.008 nan 8.240 nan 0.000 0.510 94 S N -0.169 115.590 115.700 0.100 0.000 2.708 94 S HA 0.508 4.978 4.470 -0.000 0.000 0.141 94 S C -0.687 173.964 174.600 0.084 0.000 1.349 94 S CA -0.600 57.660 58.200 0.099 0.000 1.206 94 S CB 0.123 63.381 63.200 0.097 0.000 1.603 94 S HN 0.929 nan 8.310 nan 0.000 0.415 95 S N 1.459 117.214 115.700 0.092 0.000 2.478 95 S HA 0.676 5.146 4.470 -0.000 0.000 0.312 95 S C 0.944 175.599 174.600 0.092 0.000 1.094 95 S CA -0.119 58.145 58.200 0.106 0.000 1.081 95 S CB 1.181 64.477 63.200 0.161 0.000 1.007 95 S HN 1.099 nan 8.310 nan 0.000 0.475 96 A N 4.357 127.219 122.820 0.070 0.000 2.253 96 A HA 0.098 4.418 4.320 -0.000 0.000 0.203 96 A C 0.762 178.399 177.584 0.088 0.000 1.272 96 A CA 0.778 52.832 52.037 0.029 0.000 0.847 96 A CB -0.728 18.283 19.000 0.018 0.000 0.772 96 A HN 0.947 nan 8.150 nan 0.000 0.494 97 Y N -0.278 120.037 120.300 0.026 0.000 2.488 97 Y HA 0.137 4.687 4.550 -0.000 0.000 0.262 97 Y C 1.808 177.865 175.900 0.261 0.000 1.108 97 Y CA 0.949 59.118 58.100 0.115 0.000 1.299 97 Y CB -0.381 38.163 38.460 0.141 0.000 1.231 97 Y HN 0.188 nan 8.280 nan 0.000 0.507 98 I N 1.530 122.203 120.570 0.171 0.000 2.145 98 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 98 I C 2.627 178.780 176.117 0.061 0.000 1.075 98 I CA 1.778 63.151 61.300 0.122 0.000 1.332 98 I CB -1.348 36.754 38.000 0.170 0.000 1.033 98 I HN 0.346 nan 8.210 nan 0.000 0.410 99 A N 1.484 124.187 122.820 -0.194 0.000 1.869 99 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 99 A C 2.083 179.310 177.584 -0.594 0.000 1.203 99 A CA 1.934 53.513 52.037 -0.763 0.000 0.638 99 A CB -1.714 16.969 19.000 -0.529 0.000 0.831 99 A HN 0.536 nan 8.150 nan 0.000 0.450 100 G N -2.862 105.739 108.800 -0.330 0.000 2.894 100 G HA2 0.302 4.262 3.960 -0.000 0.000 0.265 100 G HA3 0.302 4.262 3.960 -0.000 0.000 0.265 100 G C 0.048 174.639 174.900 -0.515 0.000 0.735 100 G CA 0.158 45.037 45.100 -0.367 0.000 2.064 100 G HN 0.348 nan 8.290 nan 0.000 0.590 101 F N -2.246 117.608 119.950 -0.160 0.000 3.064 101 F HA 0.181 4.708 4.527 -0.000 0.000 0.406 101 F C 1.752 177.710 175.800 0.263 0.000 1.027 101 F CA -0.911 57.068 58.000 -0.035 0.000 0.960 101 F CB -0.256 38.721 39.000 -0.038 0.000 1.418 101 F HN 0.313 nan 8.300 nan 0.000 0.536 102 Y N 0.966 121.412 120.300 0.243 0.000 2.030 102 Y HA -0.370 4.180 4.550 -0.000 0.000 0.274 102 Y C 2.847 178.830 175.900 0.139 0.000 1.153 102 Y CA 1.782 60.013 58.100 0.219 0.000 1.115 102 Y CB -0.779 37.641 38.460 -0.067 0.000 0.969 102 Y HN 0.146 nan 8.280 nan 0.000 0.488 103 T N -0.937 113.709 114.554 0.154 0.000 2.760 103 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 103 T C 1.301 176.024 174.700 0.039 0.000 1.047 103 T CA 1.767 63.883 62.100 0.028 0.000 1.139 103 T CB -0.471 68.372 68.868 -0.042 0.000 0.855 103 T HN 0.312 nan 8.240 nan 0.000 0.471 104 K N -0.332 120.095 120.400 0.044 0.000 2.574 104 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 104 K C 1.197 177.729 176.600 -0.113 0.000 1.035 104 K CA 0.668 56.927 56.287 -0.047 0.000 0.982 104 K CB -0.148 32.316 32.500 -0.061 0.000 0.795 104 K HN 0.423 nan 8.250 nan 0.000 0.491 105 F N -0.967 118.999 119.950 0.026 0.000 2.490 105 F HA -0.039 4.488 4.527 0.000 0.000 0.280 105 F C 2.034 177.806 175.800 -0.047 0.000 1.030 105 F CA 0.114 58.110 58.000 -0.007 0.000 1.367 105 F CB -0.152 38.838 39.000 -0.016 0.000 1.131 105 F HN -0.298 nan 8.300 nan 0.000 0.632 106 V N 0.278 120.272 119.914 0.133 0.000 2.237 106 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 106 V C 1.945 178.023 176.094 -0.027 0.000 1.046 106 V CA 2.054 64.354 62.300 0.001 0.000 1.007 106 V CB -0.858 30.921 31.823 -0.073 0.000 0.638 106 V HN 0.283 nan 8.190 nan 0.000 0.445 107 E N 0.782 120.966 120.200 -0.027 0.000 2.333 107 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 107 E C 1.390 177.971 176.600 -0.032 0.000 1.010 107 E CA 1.208 57.585 56.400 -0.038 0.000 0.841 107 E CB -0.223 29.455 29.700 -0.037 0.000 0.757 107 E HN 0.632 nan 8.360 nan 0.000 0.508 108 N N -0.932 117.757 118.700 -0.017 0.000 2.205 108 N HA 0.054 4.794 4.740 -0.000 0.000 0.201 108 N C 0.882 176.385 175.510 -0.011 0.000 1.128 108 N CA 0.823 53.863 53.050 -0.016 0.000 0.867 108 N CB 1.705 40.180 38.487 -0.019 0.000 0.996 108 N HN 0.239 nan 8.380 nan 0.000 0.503 109 G N 0.694 109.483 108.800 -0.017 0.000 2.138 109 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 109 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 109 G C -0.277 174.619 174.900 -0.007 0.000 0.998 109 G CA -0.472 44.608 45.100 -0.034 0.000 0.668 109 G HN 0.133 nan 8.290 nan 0.000 0.516 110 I N 1.720 122.317 120.570 0.044 0.000 2.385 110 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 110 I C 0.738 176.858 176.117 0.006 0.000 0.988 110 I CA -0.319 61.021 61.300 0.068 0.000 1.265 110 I CB 1.367 39.507 38.000 0.235 0.000 1.388 110 I HN 0.065 nan 8.210 nan 0.000 0.480 111 S N 6.593 122.291 115.700 -0.003 0.000 2.616 111 S HA 0.707 5.177 4.470 -0.000 0.000 0.277 111 S C -0.091 174.460 174.600 -0.082 0.000 1.234 111 S CA -0.517 57.700 58.200 0.027 0.000 1.028 111 S CB 1.637 64.920 63.200 0.139 0.000 0.988 111 S HN 0.361 nan 8.310 nan 0.000 0.522 112 I N 1.448 121.977 120.570 -0.068 0.000 2.533 112 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 112 I C -0.505 175.577 176.117 -0.059 0.000 1.056 112 I CA -0.799 60.382 61.300 -0.199 0.000 1.057 112 I CB 1.886 39.634 38.000 -0.420 0.000 1.240 112 I HN 0.642 nan 8.210 nan 0.000 0.423 113 A N 4.011 126.763 122.820 -0.113 0.000 2.332 113 A HA 0.835 5.155 4.320 -0.000 0.000 0.300 113 A C -0.516 176.998 177.584 -0.117 0.000 1.153 113 A CA -0.502 51.502 52.037 -0.055 0.000 0.764 113 A CB 1.599 20.549 19.000 -0.084 0.000 1.174 113 A HN 0.672 nan 8.150 nan 0.000 0.467 114 T N 2.555 117.099 114.554 -0.017 0.000 2.840 114 T HA 0.680 5.030 4.350 -0.000 0.000 0.317 114 T C -2.663 172.087 174.700 0.083 0.000 1.401 114 T CA -0.893 61.212 62.100 0.007 0.000 1.028 114 T CB 2.105 71.045 68.868 0.120 0.000 1.317 114 T HN 0.276 nan 8.240 nan 0.000 0.495 115 P HA 0.164 nan 4.420 nan 0.000 0.264 115 P C 0.104 177.517 177.300 0.188 0.000 1.259 115 P CA -0.089 63.073 63.100 0.102 0.000 0.841 115 P CB -0.209 31.521 31.700 0.051 0.000 1.232 116 N N 1.572 120.436 118.700 0.274 0.000 2.411 116 N HA -0.055 4.685 4.740 -0.000 0.000 0.261 116 N C 0.765 176.558 175.510 0.472 0.000 1.248 116 N CA 0.291 53.545 53.050 0.339 0.000 0.885 116 N CB 0.368 39.092 38.487 0.394 0.000 1.062 116 N HN -0.110 nan 8.380 nan 0.000 0.471 117 K N 2.244 122.849 120.400 0.342 0.000 2.387 117 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 117 K C 0.924 177.721 176.600 0.329 0.000 1.022 117 K CA -0.255 56.266 56.287 0.389 0.000 1.128 117 K CB 0.391 33.043 32.500 0.255 0.000 0.853 117 K HN 0.464 nan 8.250 nan 0.000 0.523 118 K N 1.545 122.063 120.400 0.197 0.000 1.975 118 K HA -0.027 4.293 4.320 -0.000 0.000 0.217 118 K C 2.220 178.747 176.600 -0.122 0.000 1.037 118 K CA 1.383 57.680 56.287 0.016 0.000 0.971 118 K CB -0.814 31.643 32.500 -0.072 0.000 0.749 118 K HN 0.080 nan 8.250 nan 0.000 0.444 119 A N 1.220 123.765 122.820 -0.458 0.000 2.023 119 A HA -0.189 4.131 4.320 -0.000 0.000 0.223 119 A C 1.815 179.148 177.584 -0.418 0.000 1.180 119 A CA 1.826 53.485 52.037 -0.630 0.000 0.659 119 A CB -1.088 17.278 19.000 -1.057 0.000 0.817 119 A HN 0.363 nan 8.150 nan 0.000 0.466 120 F N 0.080 120.159 119.950 0.216 0.000 2.693 120 F HA 0.198 4.725 4.527 0.000 0.000 0.303 120 F C 1.478 177.493 175.800 0.359 0.000 1.143 120 F CA 0.612 58.911 58.000 0.497 0.000 1.389 120 F CB -0.006 39.205 39.000 0.351 0.000 1.060 120 F HN 0.242 nan 8.300 nan 0.000 0.535 121 S N -3.698 112.158 115.700 0.259 0.000 2.998 121 S HA 0.184 4.654 4.470 -0.000 0.000 0.256 121 S C 0.873 175.515 174.600 0.070 0.000 0.970 121 S CA -0.225 58.063 58.200 0.146 0.000 1.238 121 S CB -0.384 62.900 63.200 0.141 0.000 1.170 121 S HN 0.033 nan 8.310 nan 0.000 0.663 122 S N 3.263 118.999 115.700 0.060 0.000 2.269 122 S HA 0.156 4.626 4.470 -0.000 0.000 0.167 122 S C 0.381 174.997 174.600 0.027 0.000 1.319 122 S CA 0.856 59.066 58.200 0.017 0.000 2.086 122 S CB -0.336 62.857 63.200 -0.011 0.000 0.582 122 S HN 0.894 nan 8.310 nan 0.000 0.360 123 D N -0.230 120.196 120.400 0.044 0.000 2.477 123 D HA 0.240 4.879 4.640 -0.000 0.000 0.234 123 D C 0.145 176.497 176.300 0.087 0.000 1.048 123 D CA -0.619 53.405 54.000 0.039 0.000 0.959 123 D CB 1.016 41.827 40.800 0.018 0.000 1.408 123 D HN 0.197 nan 8.370 nan 0.000 0.496 124 L N 0.239 121.497 121.223 0.057 0.000 2.721 124 L HA -0.070 4.269 4.340 -0.000 0.000 0.241 124 L C 1.758 178.720 176.870 0.152 0.000 1.168 124 L CA 0.697 55.590 54.840 0.088 0.000 0.866 124 L CB -0.580 41.497 42.059 0.030 0.000 0.996 124 L HN 0.518 nan 8.230 nan 0.000 0.451 125 A N -0.004 122.892 122.820 0.127 0.000 1.997 125 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 125 A C 2.348 180.007 177.584 0.125 0.000 1.458 125 A CA 0.941 53.041 52.037 0.106 0.000 0.692 125 A CB -0.845 18.186 19.000 0.051 0.000 1.145 125 A HN 0.377 nan 8.150 nan 0.000 0.515 126 T N -2.951 111.657 114.554 0.090 0.000 2.760 126 T HA -0.279 4.071 4.350 -0.000 0.000 0.269 126 T C 1.759 176.523 174.700 0.108 0.000 1.047 126 T CA 1.653 63.783 62.100 0.050 0.000 1.139 126 T CB -0.659 68.210 68.868 0.002 0.000 0.855 126 T HN 0.594 nan 8.240 nan 0.000 0.471 127 W N 2.509 123.834 121.300 0.041 0.000 2.352 127 W HA -0.110 4.550 4.660 -0.000 0.000 0.322 127 W C 1.889 178.528 176.519 0.200 0.000 1.208 127 W CA 1.419 58.855 57.345 0.153 0.000 1.286 127 W CB -0.359 29.211 29.460 0.183 0.000 1.167 127 W HN 0.120 nan 8.180 nan 0.000 0.469 128 K N 0.797 121.426 120.400 0.382 0.000 2.127 128 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 128 K C 2.124 178.763 176.600 0.064 0.000 1.047 128 K CA 1.818 58.251 56.287 0.245 0.000 0.927 128 K CB -1.406 31.225 32.500 0.218 0.000 0.716 128 K HN 0.280 nan 8.250 nan 0.000 0.450 129 A N 1.159 123.989 122.820 0.016 0.000 1.978 129 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 129 A C 2.327 179.822 177.584 -0.148 0.000 1.170 129 A CA 1.317 53.324 52.037 -0.049 0.000 0.636 129 A CB -0.512 18.462 19.000 -0.044 0.000 0.810 129 A HN 0.216 nan 8.150 nan 0.000 0.448 130 L N -2.557 118.487 121.223 -0.298 0.000 2.068 130 L HA 0.041 4.381 4.340 -0.000 0.000 0.204 130 L C 0.527 176.962 176.870 -0.725 0.000 1.076 130 L CA 0.560 55.039 54.840 -0.602 0.000 0.753 130 L CB -0.240 41.240 42.059 -0.966 0.000 0.910 130 L HN 0.370 nan 8.230 nan 0.000 0.439 131 F N -0.371 119.441 119.950 -0.229 0.000 2.578 131 F HA 0.162 4.689 4.527 -0.000 0.000 0.314 131 F C 1.257 177.022 175.800 -0.057 0.000 1.225 131 F CA -0.423 57.490 58.000 -0.145 0.000 1.215 131 F CB -0.130 38.745 39.000 -0.208 0.000 1.448 131 F HN -0.055 nan 8.300 nan 0.000 0.548 132 S N -1.616 114.101 115.700 0.029 0.000 2.557 132 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 132 S C 0.525 175.143 174.600 0.030 0.000 0.969 132 S CA -0.425 57.798 58.200 0.039 0.000 0.927 132 S CB -0.821 62.382 63.200 0.005 0.000 0.806 132 S HN 0.623 nan 8.310 nan 0.000 0.489 133 N N 1.349 120.070 118.700 0.034 0.000 2.708 133 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 133 N C -0.478 175.024 175.510 -0.013 0.000 1.017 133 N CA 0.433 53.496 53.050 0.022 0.000 0.742 133 N CB -0.792 37.727 38.487 0.054 0.000 0.943 133 N HN 0.572 nan 8.380 nan 0.000 0.539 134 K N 0.796 121.171 120.400 -0.042 0.000 2.339 134 K HA 0.116 4.436 4.320 -0.000 0.000 0.286 134 K C -1.401 175.157 176.600 -0.070 0.000 1.050 134 K CA -1.761 54.497 56.287 -0.048 0.000 0.956 134 K CB 0.969 33.436 32.500 -0.054 0.000 0.990 134 K HN -0.181 nan 8.250 nan 0.000 0.475 135 P HA -0.315 nan 4.420 nan 0.000 0.211 135 P C 0.907 178.155 177.300 -0.086 0.000 1.038 135 P CA 2.195 65.263 63.100 -0.054 0.000 0.988 135 P CB -0.052 31.627 31.700 -0.034 0.000 0.758 136 T N -3.577 110.931 114.554 -0.076 0.000 3.160 136 T HA 0.014 4.363 4.350 -0.000 0.000 0.257 136 T C 0.768 175.398 174.700 -0.117 0.000 1.147 136 T CA -0.122 61.926 62.100 -0.087 0.000 1.064 136 T CB -1.330 67.503 68.868 -0.058 0.000 0.949 136 T HN 0.097 nan 8.240 nan 0.000 0.526 137 N N 0.015 118.633 118.700 -0.136 0.000 2.178 137 N HA 0.325 5.065 4.740 -0.000 0.000 0.217 137 N C 0.496 175.866 175.510 -0.233 0.000 1.342 137 N CA 0.323 53.282 53.050 -0.153 0.000 0.884 137 N CB 0.156 38.552 38.487 -0.151 0.000 1.105 137 N HN 0.518 nan 8.380 nan 0.000 0.444 138 G N -0.326 108.351 108.800 -0.204 0.000 2.509 138 G HA2 0.532 4.492 3.960 -0.000 0.000 0.328 138 G HA3 0.532 4.492 3.960 -0.000 0.000 0.328 138 G C -1.149 173.601 174.900 -0.251 0.000 1.194 138 G CA -0.623 44.346 45.100 -0.218 0.000 0.967 138 G HN 0.387 nan 8.290 nan 0.000 0.488 139 F N -0.376 119.588 119.950 0.022 0.000 2.396 139 F HA 0.435 4.963 4.527 0.000 0.000 0.343 139 F C 0.347 176.226 175.800 0.133 0.000 1.104 139 F CA -0.421 57.648 58.000 0.116 0.000 1.161 139 F CB 2.128 41.190 39.000 0.103 0.000 1.146 139 F HN 0.026 nan 8.300 nan 0.000 0.522 140 V N 4.439 124.615 119.914 0.436 0.000 2.326 140 V HA 0.295 4.414 4.120 -0.000 0.000 0.281 140 V C -1.106 175.304 176.094 0.527 0.000 1.015 140 V CA -0.831 61.639 62.300 0.284 0.000 0.823 140 V CB 0.398 32.095 31.823 -0.210 0.000 1.009 140 V HN 0.488 nan 8.190 nan 0.000 0.436 141 Y N 4.111 124.532 120.300 0.201 0.000 2.409 141 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 141 Y C 0.622 176.587 175.900 0.109 0.000 0.973 141 Y CA -1.195 57.002 58.100 0.163 0.000 1.064 141 Y CB 1.810 40.298 38.460 0.047 0.000 1.207 141 Y HN 0.771 nan 8.280 nan 0.000 0.452 142 H N 1.271 120.277 119.070 -0.106 0.000 2.946 142 H HA 0.241 4.797 4.556 -0.000 0.000 0.217 142 H C 0.258 175.507 175.328 -0.132 0.000 1.393 142 H CA -0.294 55.614 56.048 -0.233 0.000 1.306 142 H CB 0.086 29.380 29.762 -0.780 0.000 2.062 142 H HN 0.622 nan 8.280 nan 0.000 0.520 143 E N 2.372 122.477 120.200 -0.159 0.000 2.150 143 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 143 E C 1.854 178.432 176.600 -0.037 0.000 0.985 143 E CA 1.429 57.754 56.400 -0.125 0.000 0.814 143 E CB -0.127 29.546 29.700 -0.045 0.000 0.752 143 E HN 0.598 nan 8.360 nan 0.000 0.466 144 A N -0.536 122.286 122.820 0.003 0.000 2.252 144 A HA 0.027 4.347 4.320 -0.000 0.000 0.207 144 A C 1.835 179.461 177.584 0.071 0.000 1.194 144 A CA 1.102 53.161 52.037 0.037 0.000 0.809 144 A CB -0.454 18.568 19.000 0.037 0.000 0.814 144 A HN 0.224 nan 8.150 nan 0.000 0.482 145 T N -0.930 113.671 114.554 0.078 0.000 3.057 145 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 145 T C 0.077 174.873 174.700 0.159 0.000 1.094 145 T CA 0.726 62.913 62.100 0.146 0.000 1.088 145 T CB 0.081 69.074 68.868 0.207 0.000 0.934 145 T HN 0.052 nan 8.240 nan 0.000 0.497 146 V N 0.634 120.623 119.914 0.125 0.000 2.532 146 V HA 0.594 4.714 4.120 -0.000 0.000 0.294 146 V C 0.757 176.929 176.094 0.130 0.000 1.036 146 V CA -0.430 61.977 62.300 0.179 0.000 0.876 146 V CB 0.941 32.889 31.823 0.208 0.000 1.012 146 V HN 0.384 nan 8.190 nan 0.000 0.432 147 G N 3.803 112.678 108.800 0.125 0.000 2.148 147 G HA2 0.047 4.007 3.960 -0.000 0.000 0.254 147 G HA3 0.047 4.007 3.960 -0.000 0.000 0.254 147 G C 0.849 175.766 174.900 0.030 0.000 0.981 147 G CA 0.842 45.966 45.100 0.041 0.000 0.670 147 G HN 2.437 nan 8.290 nan 0.000 0.528 148 A N -1.420 121.431 122.820 0.052 0.000 5.483 148 A HA 0.132 4.452 4.320 -0.000 0.000 0.309 148 A C 2.868 180.465 177.584 0.022 0.000 1.898 148 A CA 2.796 54.857 52.037 0.040 0.000 0.716 148 A CB -1.352 17.670 19.000 0.036 0.000 1.309 148 A HN 2.177 nan 8.150 nan 0.000 0.380 149 G N -0.642 108.168 108.800 0.016 0.000 2.485 149 G HA2 0.125 4.085 3.960 -0.000 0.000 0.221 149 G HA3 0.125 4.085 3.960 -0.000 0.000 0.221 149 G C 0.862 175.759 174.900 -0.005 0.000 1.115 149 G CA 1.109 46.214 45.100 0.008 0.000 0.751 149 G HN 1.026 nan 8.290 nan 0.000 0.567 150 L N 0.795 122.009 121.223 -0.015 0.000 2.573 150 L HA 0.079 4.419 4.340 -0.000 0.000 0.290 150 L C -1.992 174.865 176.870 -0.022 0.000 1.247 150 L CA -1.110 53.710 54.840 -0.033 0.000 0.876 150 L CB 0.288 42.317 42.059 -0.050 0.000 1.123 150 L HN -0.029 nan 8.230 nan 0.000 0.505 151 P HA 0.099 nan 4.420 nan 0.000 0.231 151 P C 0.382 177.706 177.300 0.040 0.000 1.811 151 P CA 0.022 63.122 63.100 -0.000 0.000 1.051 151 P CB 0.098 31.788 31.700 -0.015 0.000 1.951 152 I N 0.312 120.904 120.570 0.037 0.000 2.490 152 I HA -0.090 4.080 4.170 -0.000 0.000 0.234 152 I C 2.023 178.182 176.117 0.070 0.000 1.066 152 I CA 0.648 61.995 61.300 0.078 0.000 1.405 152 I CB -1.166 36.878 38.000 0.074 0.000 1.191 152 I HN 0.055 nan 8.210 nan 0.000 0.433 153 I N 1.883 122.441 120.570 -0.020 0.000 2.064 153 I HA -0.401 3.769 4.170 -0.000 0.000 0.234 153 I C 2.982 179.059 176.117 -0.066 0.000 1.019 153 I CA 2.411 63.648 61.300 -0.105 0.000 1.301 153 I CB -1.136 36.681 38.000 -0.306 0.000 1.017 153 I HN 0.406 nan 8.210 nan 0.000 0.392 154 S N 0.835 116.504 115.700 -0.052 0.000 2.412 154 S HA -0.400 4.070 4.470 -0.000 0.000 0.246 154 S C 2.118 176.745 174.600 0.045 0.000 1.073 154 S CA 2.063 60.262 58.200 -0.001 0.000 1.186 154 S CB -1.742 61.491 63.200 0.054 0.000 1.084 154 S HN 0.400 nan 8.310 nan 0.000 0.434 155 F N 2.240 122.169 119.950 -0.035 0.000 2.287 155 F HA 0.014 4.541 4.527 0.000 0.000 0.301 155 F C 1.829 177.617 175.800 -0.020 0.000 1.069 155 F CA 1.061 59.046 58.000 -0.026 0.000 1.372 155 F CB -0.322 38.653 39.000 -0.043 0.000 1.056 155 F HN 0.218 nan 8.300 nan 0.000 0.523 156 L N -1.067 120.077 121.223 -0.131 0.000 2.145 156 L HA -0.022 4.318 4.340 -0.000 0.000 0.201 156 L C 2.430 179.204 176.870 -0.161 0.000 1.075 156 L CA 0.517 55.243 54.840 -0.191 0.000 0.773 156 L CB -0.476 41.545 42.059 -0.064 0.000 0.936 156 L HN -0.198 nan 8.230 nan 0.000 0.451 157 R N 0.096 120.527 120.500 -0.115 0.000 2.193 157 R HA -0.167 4.173 4.340 -0.000 0.000 0.229 157 R C 1.864 178.115 176.300 -0.082 0.000 1.110 157 R CA 0.940 56.983 56.100 -0.095 0.000 0.988 157 R CB -0.158 30.077 30.300 -0.109 0.000 0.871 157 R HN 0.376 nan 8.270 nan 0.000 0.458 158 E N 0.308 120.444 120.200 -0.108 0.000 2.023 158 E HA -0.079 4.270 4.350 -0.000 0.000 0.195 158 E C 1.742 178.272 176.600 -0.117 0.000 0.964 158 E CA 1.084 57.432 56.400 -0.087 0.000 0.845 158 E CB -0.216 29.449 29.700 -0.058 0.000 0.813 158 E HN 0.239 nan 8.360 nan 0.000 0.476 159 I N -0.241 120.193 120.570 -0.227 0.000 2.290 159 I HA -0.304 3.866 4.170 -0.000 0.000 0.253 159 I C 2.058 178.118 176.117 -0.095 0.000 1.112 159 I CA 1.605 62.805 61.300 -0.166 0.000 1.377 159 I CB -0.571 37.269 38.000 -0.266 0.000 1.060 159 I HN 0.197 nan 8.210 nan 0.000 0.428 160 I N 0.468 120.974 120.570 -0.107 0.000 2.333 160 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 160 I C 2.667 178.763 176.117 -0.035 0.000 1.106 160 I CA 1.120 62.384 61.300 -0.060 0.000 1.411 160 I CB -0.516 37.448 38.000 -0.060 0.000 1.082 160 I HN 0.296 nan 8.210 nan 0.000 0.420 161 Q N 0.365 120.144 119.800 -0.034 0.000 2.500 161 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 161 Q C 1.960 177.958 176.000 -0.005 0.000 0.974 161 Q CA 1.752 57.549 55.803 -0.010 0.000 0.918 161 Q CB 0.023 28.760 28.738 -0.002 0.000 0.980 161 Q HN 0.651 nan 8.270 nan 0.000 0.505 162 T N -5.678 108.867 114.554 -0.014 0.000 3.037 162 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 162 T C 1.090 175.784 174.700 -0.010 0.000 1.073 162 T CA 0.574 62.669 62.100 -0.007 0.000 1.091 162 T CB 0.948 69.812 68.868 -0.007 0.000 0.935 162 T HN 0.242 nan 8.240 nan 0.000 0.488 163 G N 0.720 109.511 108.800 -0.015 0.000 2.165 163 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.144 163 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.144 163 G C -0.724 174.166 174.900 -0.017 0.000 1.049 163 G CA -0.348 44.744 45.100 -0.013 0.000 0.741 163 G HN 0.479 nan 8.290 nan 0.000 0.493 164 D N 0.614 121.002 120.400 -0.020 0.000 2.193 164 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 164 D C -0.085 176.210 176.300 -0.009 0.000 1.034 164 D CA -0.057 53.936 54.000 -0.011 0.000 0.902 164 D CB 1.158 41.956 40.800 -0.003 0.000 1.182 164 D HN 0.321 nan 8.370 nan 0.000 0.436 165 E N 1.533 121.735 120.200 0.003 0.000 2.376 165 E HA 0.223 4.573 4.350 -0.000 0.000 0.236 165 E C -0.464 176.143 176.600 0.012 0.000 0.962 165 E CA -0.599 55.803 56.400 0.003 0.000 0.768 165 E CB 1.647 31.348 29.700 0.002 0.000 1.236 165 E HN 0.146 nan 8.360 nan 0.000 0.431 166 V N 3.470 123.388 119.914 0.007 0.000 2.678 166 V HA -0.188 3.932 4.120 -0.000 0.000 0.304 166 V C 1.196 177.300 176.094 0.016 0.000 1.086 166 V CA 1.295 63.605 62.300 0.017 0.000 1.246 166 V CB 0.189 32.014 31.823 0.003 0.000 0.861 166 V HN 0.737 nan 8.190 nan 0.000 0.491 167 E N 3.692 123.910 120.200 0.029 0.000 2.132 167 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 167 E C 0.014 176.623 176.600 0.015 0.000 0.951 167 E CA 0.371 56.783 56.400 0.020 0.000 0.843 167 E CB 0.389 30.105 29.700 0.027 0.000 0.807 167 E HN 0.625 nan 8.360 nan 0.000 0.467 168 K N 1.153 121.570 120.400 0.029 0.000 2.687 168 K HA 0.331 4.651 4.320 -0.000 0.000 0.249 168 K C -1.324 175.309 176.600 0.054 0.000 0.994 168 K CA -0.299 56.005 56.287 0.028 0.000 0.913 168 K CB 2.170 34.684 32.500 0.024 0.000 1.202 168 K HN -0.068 nan 8.250 nan 0.000 0.460 169 I N 2.868 123.472 120.570 0.057 0.000 2.342 169 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 169 I C -0.078 176.132 176.117 0.155 0.000 1.010 169 I CA 0.103 61.468 61.300 0.109 0.000 1.308 169 I CB 1.238 39.298 38.000 0.100 0.000 1.400 169 I HN 0.759 nan 8.210 nan 0.000 0.488 170 E N 4.798 125.128 120.200 0.218 0.000 2.321 170 E HA 0.677 5.027 4.350 -0.000 0.000 0.278 170 E C -1.076 175.748 176.600 0.374 0.000 0.902 170 E CA -0.593 55.978 56.400 0.284 0.000 0.758 170 E CB 2.626 32.443 29.700 0.194 0.000 1.213 170 E HN 0.779 nan 8.360 nan 0.000 0.426 171 G N 2.502 111.577 108.800 0.459 0.000 2.428 171 G HA2 0.342 4.302 3.960 -0.000 0.000 0.304 171 G HA3 0.342 4.302 3.960 -0.000 0.000 0.304 171 G C -1.530 173.431 174.900 0.101 0.000 1.303 171 G CA -0.809 44.407 45.100 0.194 0.000 0.825 171 G HN 0.443 nan 8.290 nan 0.000 0.484 172 I N 1.377 121.766 120.570 -0.302 0.000 2.405 172 I HA 0.318 4.487 4.170 -0.000 0.000 0.280 172 I C -0.167 175.831 176.117 -0.199 0.000 1.027 172 I CA -0.438 60.809 61.300 -0.088 0.000 1.161 172 I CB 1.126 39.022 38.000 -0.174 0.000 1.300 172 I HN 0.362 nan 8.210 nan 0.000 0.463 173 F N 2.171 122.173 119.950 0.087 0.000 2.754 173 F HA 0.137 4.664 4.527 0.000 0.000 0.297 173 F C 1.516 177.376 175.800 0.100 0.000 1.122 173 F CA 0.030 58.082 58.000 0.085 0.000 1.400 173 F CB 0.161 39.222 39.000 0.101 0.000 1.117 173 F HN 0.310 nan 8.300 nan 0.000 0.587 174 S N 0.038 115.906 115.700 0.280 0.000 2.480 174 S HA 0.507 4.977 4.470 -0.000 0.000 0.286 174 S C 1.296 175.997 174.600 0.168 0.000 1.180 174 S CA -0.187 58.137 58.200 0.206 0.000 1.075 174 S CB 1.219 64.523 63.200 0.174 0.000 0.996 174 S HN 0.309 nan 8.310 nan 0.000 0.487 175 G N 2.980 111.881 108.800 0.167 0.000 2.453 175 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 175 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 175 G C 1.492 176.543 174.900 0.251 0.000 1.201 175 G CA 1.535 46.751 45.100 0.193 0.000 0.784 175 G HN 0.847 nan 8.290 nan 0.000 0.545 176 T N 0.790 115.497 114.554 0.255 0.000 2.622 176 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 176 T C 2.456 177.286 174.700 0.216 0.000 1.047 176 T CA 1.356 63.623 62.100 0.278 0.000 1.159 176 T CB -0.614 68.384 68.868 0.216 0.000 0.863 176 T HN 0.150 nan 8.240 nan 0.000 0.422 177 L N 1.236 122.558 121.223 0.165 0.000 2.013 177 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 177 L C 3.212 180.253 176.870 0.286 0.000 1.073 177 L CA 1.702 56.659 54.840 0.195 0.000 0.753 177 L CB -1.078 40.996 42.059 0.026 0.000 0.890 177 L HN 0.408 nan 8.230 nan 0.000 0.432 178 S N -0.619 115.210 115.700 0.214 0.000 2.365 178 S HA -0.298 4.171 4.470 -0.000 0.000 0.221 178 S C 2.070 176.784 174.600 0.191 0.000 1.037 178 S CA 1.776 60.087 58.200 0.185 0.000 1.060 178 S CB -0.527 62.745 63.200 0.120 0.000 0.974 178 S HN 0.470 nan 8.310 nan 0.000 0.427 179 Y N 2.256 122.569 120.300 0.021 0.000 2.040 179 Y HA -0.214 4.336 4.550 -0.000 0.000 0.275 179 Y C 2.020 177.887 175.900 -0.055 0.000 1.171 179 Y CA 1.894 59.926 58.100 -0.114 0.000 1.123 179 Y CB -1.017 37.208 38.460 -0.393 0.000 0.963 179 Y HN 0.367 nan 8.280 nan 0.000 0.493 180 I N -0.890 119.486 120.570 -0.323 0.000 2.087 180 I HA -0.409 3.761 4.170 -0.000 0.000 0.240 180 I C 2.275 178.258 176.117 -0.224 0.000 1.054 180 I CA 2.137 63.189 61.300 -0.414 0.000 1.311 180 I CB -0.687 37.198 38.000 -0.191 0.000 1.024 180 I HN 0.172 nan 8.210 nan 0.000 0.402 181 F N 0.998 120.960 119.950 0.020 0.000 2.186 181 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 181 F C 2.366 178.224 175.800 0.096 0.000 1.090 181 F CA 1.120 59.224 58.000 0.173 0.000 1.307 181 F CB -0.707 38.437 39.000 0.240 0.000 1.019 181 F HN 0.123 nan 8.300 nan 0.000 0.489 182 N N 0.215 119.020 118.700 0.175 0.000 2.348 182 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 182 N C 1.542 177.056 175.510 0.006 0.000 1.019 182 N CA 1.086 54.188 53.050 0.087 0.000 0.880 182 N CB -0.185 38.343 38.487 0.068 0.000 0.965 182 N HN 0.389 nan 8.380 nan 0.000 0.437 183 E N -0.780 119.368 120.200 -0.088 0.000 2.340 183 E HA 0.036 4.386 4.350 -0.000 0.000 0.198 183 E C 1.359 177.935 176.600 -0.041 0.000 0.961 183 E CA -0.029 56.296 56.400 -0.126 0.000 0.905 183 E CB -0.129 29.375 29.700 -0.327 0.000 0.884 183 E HN 0.292 nan 8.360 nan 0.000 0.491 184 F N 1.256 121.097 119.950 -0.182 0.000 2.317 184 F HA 0.150 4.677 4.527 -0.000 0.000 0.293 184 F C 0.960 176.741 175.800 -0.032 0.000 1.085 184 F CA 0.582 58.498 58.000 -0.141 0.000 1.390 184 F CB 0.520 39.380 39.000 -0.235 0.000 1.077 184 F HN -0.275 nan 8.300 nan 0.000 0.517 185 S N 0.627 116.299 115.700 -0.046 0.000 2.601 185 S HA 0.423 4.893 4.470 -0.000 0.000 0.312 185 S C -0.426 174.174 174.600 0.000 0.000 1.107 185 S CA -0.385 57.766 58.200 -0.082 0.000 1.129 185 S CB 0.239 63.546 63.200 0.179 0.000 0.982 185 S HN 0.307 nan 8.310 nan 0.000 0.469 186 T N 2.822 117.333 114.554 -0.071 0.000 2.942 186 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 186 T C 1.472 176.076 174.700 -0.160 0.000 1.044 186 T CA -0.435 61.617 62.100 -0.079 0.000 1.023 186 T CB 1.344 70.160 68.868 -0.086 0.000 1.123 186 T HN 0.469 nan 8.240 nan 0.000 0.512 187 S N 1.304 116.840 115.700 -0.273 0.000 2.369 187 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 187 S C 0.814 175.118 174.600 -0.493 0.000 1.043 187 S CA 1.362 59.182 58.200 -0.632 0.000 1.074 187 S CB -0.401 62.520 63.200 -0.464 0.000 0.962 187 S HN 0.719 nan 8.310 nan 0.000 0.433 188 Q N 1.111 120.771 119.800 -0.232 0.000 2.323 188 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 188 Q C -0.305 175.654 176.000 -0.068 0.000 1.022 188 Q CA -0.526 55.210 55.803 -0.113 0.000 0.919 188 Q CB 0.806 29.497 28.738 -0.077 0.000 1.220 188 Q HN 0.456 nan 8.270 nan 0.000 0.427 189 A N 4.019 126.832 122.820 -0.012 0.000 2.500 189 A HA -0.166 4.154 4.320 -0.000 0.000 0.286 189 A C 0.296 177.853 177.584 -0.045 0.000 1.170 189 A CA 0.207 52.238 52.037 -0.011 0.000 0.951 189 A CB -0.631 18.381 19.000 0.021 0.000 0.965 189 A HN 0.746 nan 8.150 nan 0.000 0.551 190 N N 0.716 119.367 118.700 -0.082 0.000 2.285 190 N HA 0.305 5.045 4.740 -0.000 0.000 0.278 190 N C 0.395 175.860 175.510 -0.074 0.000 1.289 190 N CA 0.712 53.714 53.050 -0.081 0.000 0.934 190 N CB 0.339 38.763 38.487 -0.105 0.000 1.048 190 N HN 0.634 nan 8.380 nan 0.000 0.499 191 D N -0.559 119.805 120.400 -0.060 0.000 2.969 191 D HA 0.090 4.730 4.640 -0.000 0.000 0.317 191 D C -1.543 174.759 176.300 0.004 0.000 1.650 191 D CA -0.218 53.764 54.000 -0.030 0.000 0.789 191 D CB -0.169 40.623 40.800 -0.013 0.000 1.277 191 D HN 0.264 nan 8.370 nan 0.000 0.463 192 V N -0.633 119.286 119.914 0.009 0.000 2.432 192 V HA 0.549 4.669 4.120 -0.000 0.000 0.275 192 V C 0.310 176.549 176.094 0.242 0.000 1.043 192 V CA -0.699 61.652 62.300 0.084 0.000 0.925 192 V CB 1.288 33.153 31.823 0.070 0.000 0.985 192 V HN -0.017 nan 8.190 nan 0.000 0.466 193 K N 3.452 123.956 120.400 0.173 0.000 2.350 193 K HA 0.216 4.536 4.320 -0.000 0.000 0.279 193 K C 0.490 177.166 176.600 0.126 0.000 1.027 193 K CA -0.185 56.223 56.287 0.202 0.000 0.969 193 K CB 0.824 33.376 32.500 0.087 0.000 0.954 193 K HN 0.785 nan 8.250 nan 0.000 0.474 194 F N 2.860 122.710 119.950 -0.167 0.000 2.063 194 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 194 F C 2.218 177.822 175.800 -0.326 0.000 1.109 194 F CA 2.460 60.089 58.000 -0.619 0.000 1.212 194 F CB -0.372 38.139 39.000 -0.814 0.000 0.973 194 F HN 0.635 nan 8.300 nan 0.000 0.480 195 S N -0.930 114.638 115.700 -0.219 0.000 2.474 195 S HA -0.158 4.311 4.470 -0.000 0.000 0.235 195 S C 1.636 176.099 174.600 -0.228 0.000 0.997 195 S CA 1.172 59.220 58.200 -0.253 0.000 0.949 195 S CB -0.569 62.568 63.200 -0.106 0.000 0.766 195 S HN 0.470 nan 8.310 nan 0.000 0.517 196 D N 1.751 122.048 120.400 -0.172 0.000 2.137 196 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 196 D C 2.252 178.460 176.300 -0.154 0.000 0.970 196 D CA 1.427 55.356 54.000 -0.117 0.000 0.837 196 D CB -0.331 40.437 40.800 -0.053 0.000 0.981 196 D HN 0.486 nan 8.370 nan 0.000 0.475 197 V N -0.395 119.382 119.914 -0.229 0.000 3.141 197 V HA -0.060 4.060 4.120 -0.000 0.000 0.265 197 V C 1.979 177.873 176.094 -0.333 0.000 1.126 197 V CA 0.791 62.929 62.300 -0.270 0.000 1.141 197 V CB -0.255 31.374 31.823 -0.324 0.000 0.743 197 V HN -0.061 nan 8.190 nan 0.000 0.492 198 V N 0.584 120.256 119.914 -0.404 0.000 2.446 198 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 198 V C 2.720 178.731 176.094 -0.140 0.000 1.039 198 V CA 2.245 64.333 62.300 -0.353 0.000 1.045 198 V CB -0.538 30.989 31.823 -0.494 0.000 0.681 198 V HN 0.532 nan 8.190 nan 0.000 0.459 199 K N -0.147 120.185 120.400 -0.114 0.000 2.103 199 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 199 K C 2.048 178.647 176.600 -0.001 0.000 1.052 199 K CA 1.074 57.337 56.287 -0.039 0.000 0.945 199 K CB -0.345 32.130 32.500 -0.042 0.000 0.722 199 K HN 0.302 nan 8.250 nan 0.000 0.443 200 V N 1.743 121.650 119.914 -0.012 0.000 2.490 200 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 200 V C 2.376 178.544 176.094 0.124 0.000 1.061 200 V CA 2.022 64.348 62.300 0.042 0.000 1.064 200 V CB -0.657 31.181 31.823 0.025 0.000 0.670 200 V HN 0.347 nan 8.190 nan 0.000 0.461 201 A N 0.710 123.606 122.820 0.127 0.000 1.873 201 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 201 A C 2.233 179.932 177.584 0.191 0.000 1.186 201 A CA 2.115 54.310 52.037 0.263 0.000 0.616 201 A CB -0.483 18.628 19.000 0.185 0.000 0.823 201 A HN 0.540 nan 8.150 nan 0.000 0.442 202 K N 0.572 121.038 120.400 0.110 0.000 2.063 202 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 202 K C 1.935 178.583 176.600 0.080 0.000 1.048 202 K CA 2.279 58.620 56.287 0.090 0.000 0.928 202 K CB -0.329 32.211 32.500 0.067 0.000 0.713 202 K HN 0.383 nan 8.250 nan 0.000 0.442 203 K N 0.077 120.521 120.400 0.072 0.000 2.147 203 K HA -0.008 4.311 4.320 -0.000 0.000 0.205 203 K C 1.464 178.102 176.600 0.063 0.000 1.049 203 K CA 1.326 57.648 56.287 0.058 0.000 0.936 203 K CB -0.012 32.516 32.500 0.047 0.000 0.722 203 K HN 0.244 nan 8.250 nan 0.000 0.446 204 L N -0.173 121.107 121.223 0.096 0.000 2.611 204 L HA 0.180 4.520 4.340 -0.000 0.000 0.229 204 L C 0.904 177.808 176.870 0.057 0.000 1.137 204 L CA 0.355 55.249 54.840 0.090 0.000 0.901 204 L CB 0.101 42.251 42.059 0.151 0.000 1.098 204 L HN 0.544 nan 8.230 nan 0.000 0.456 205 G N -0.680 108.157 108.800 0.062 0.000 2.153 205 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.252 205 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.252 205 G C 0.522 175.425 174.900 0.005 0.000 0.994 205 G CA 0.473 45.584 45.100 0.019 0.000 0.698 205 G HN 0.386 nan 8.290 nan 0.000 0.521 206 Y N 0.087 120.380 120.300 -0.012 0.000 2.314 206 Y HA 0.189 4.739 4.550 -0.000 0.000 0.293 206 Y C 2.366 178.289 175.900 0.038 0.000 1.129 206 Y CA 2.010 60.099 58.100 -0.017 0.000 1.201 206 Y CB 0.371 38.797 38.460 -0.056 0.000 0.999 206 Y HN 0.345 nan 8.280 nan 0.000 0.541 207 T N 0.078 114.757 114.554 0.209 0.000 2.912 207 T HA 0.159 4.509 4.350 -0.000 0.000 0.280 207 T C -0.159 174.592 174.700 0.084 0.000 0.989 207 T CA -1.034 61.150 62.100 0.140 0.000 0.995 207 T CB 0.612 69.552 68.868 0.121 0.000 1.077 207 T HN -0.059 nan 8.240 nan 0.000 0.531 208 E N 2.151 122.389 120.200 0.064 0.000 2.391 208 E HA 0.174 4.524 4.350 -0.000 0.000 0.255 208 E C -1.608 175.015 176.600 0.039 0.000 1.187 208 E CA -2.013 54.412 56.400 0.042 0.000 0.941 208 E CB -0.079 29.639 29.700 0.030 0.000 1.010 208 E HN 0.404 nan 8.360 nan 0.000 0.458 209 P HA -0.161 nan 4.420 nan 0.000 0.217 209 P C -0.075 177.246 177.300 0.034 0.000 1.148 209 P CA 1.563 64.681 63.100 0.030 0.000 0.834 209 P CB 0.242 31.954 31.700 0.021 0.000 0.783 210 D N -2.507 117.903 120.400 0.017 0.000 2.462 210 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 210 D C -1.860 174.426 176.300 -0.023 0.000 1.117 210 D CA -2.526 51.473 54.000 -0.002 0.000 0.900 210 D CB 0.393 41.168 40.800 -0.042 0.000 1.039 210 D HN -0.133 nan 8.370 nan 0.000 0.516 211 P HA -0.224 nan 4.420 nan 0.000 0.219 211 P C 1.095 178.376 177.300 -0.031 0.000 1.147 211 P CA 1.111 64.246 63.100 0.058 0.000 0.821 211 P CB 0.226 32.037 31.700 0.186 0.000 0.771 212 R N -0.651 119.709 120.500 -0.234 0.000 2.081 212 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 212 R C 1.662 177.869 176.300 -0.155 0.000 1.131 212 R CA 1.380 57.273 56.100 -0.345 0.000 0.960 212 R CB -0.808 29.126 30.300 -0.610 0.000 0.856 212 R HN 0.250 nan 8.270 nan 0.000 0.436 213 D N 0.370 120.705 120.400 -0.108 0.000 2.389 213 D HA -0.141 4.499 4.640 -0.000 0.000 0.221 213 D C 0.850 177.138 176.300 -0.020 0.000 0.974 213 D CA 1.138 55.106 54.000 -0.052 0.000 0.923 213 D CB -0.005 40.777 40.800 -0.031 0.000 0.892 213 D HN 0.258 nan 8.370 nan 0.000 0.518 214 D N -0.718 119.671 120.400 -0.018 0.000 2.422 214 D HA 0.101 4.741 4.640 -0.000 0.000 0.218 214 D C 2.017 178.299 176.300 -0.029 0.000 1.047 214 D CA -0.019 53.981 54.000 0.001 0.000 0.885 214 D CB 0.848 41.667 40.800 0.032 0.000 1.035 214 D HN 0.201 nan 8.370 nan 0.000 0.502 215 L N 1.505 122.716 121.223 -0.020 0.000 2.558 215 L HA 0.007 4.347 4.340 -0.000 0.000 0.225 215 L C 1.309 178.169 176.870 -0.017 0.000 1.128 215 L CA 0.218 55.052 54.840 -0.010 0.000 0.868 215 L CB -0.260 41.858 42.059 0.097 0.000 1.006 215 L HN -0.062 nan 8.230 nan 0.000 0.454 216 N N 0.410 119.100 118.700 -0.017 0.000 2.521 216 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 216 N C 1.483 177.036 175.510 0.072 0.000 1.146 216 N CA 0.844 53.903 53.050 0.015 0.000 0.893 216 N CB -0.178 38.303 38.487 -0.010 0.000 0.975 216 N HN 0.220 nan 8.380 nan 0.000 0.451 217 G N 0.079 108.918 108.800 0.065 0.000 2.257 217 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 217 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 217 G C 0.710 175.713 174.900 0.172 0.000 0.984 217 G CA 0.512 45.738 45.100 0.211 0.000 0.626 217 G HN 0.347 nan 8.290 nan 0.000 0.540 218 L N 1.425 122.704 121.223 0.093 0.000 1.987 218 L HA -0.208 4.132 4.340 -0.000 0.000 0.230 218 L C 2.397 179.326 176.870 0.099 0.000 1.089 218 L CA 3.610 58.492 54.840 0.071 0.000 0.802 218 L CB -1.321 40.762 42.059 0.039 0.000 0.905 218 L HN 0.465 nan 8.230 nan 0.000 0.441 219 D N -0.898 119.560 120.400 0.096 0.000 2.177 219 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 219 D C 2.142 178.527 176.300 0.142 0.000 1.002 219 D CA 2.484 56.554 54.000 0.116 0.000 0.845 219 D CB -0.284 40.584 40.800 0.113 0.000 0.960 219 D HN 0.250 nan 8.370 nan 0.000 0.447 220 V N 1.094 121.118 119.914 0.184 0.000 2.252 220 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 220 V C 2.730 178.893 176.094 0.115 0.000 1.056 220 V CA 2.365 64.785 62.300 0.200 0.000 1.022 220 V CB -1.343 30.712 31.823 0.386 0.000 0.641 220 V HN 0.411 nan 8.190 nan 0.000 0.445 221 A N -0.241 122.699 122.820 0.200 0.000 1.958 221 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 221 A C 2.397 180.121 177.584 0.234 0.000 1.178 221 A CA 2.367 54.576 52.037 0.286 0.000 0.642 221 A CB -0.563 18.570 19.000 0.221 0.000 0.816 221 A HN 0.556 nan 8.150 nan 0.000 0.453 222 R N -0.869 119.714 120.500 0.137 0.000 2.062 222 R HA -0.068 4.271 4.340 -0.000 0.000 0.229 222 R C 2.318 178.665 176.300 0.078 0.000 1.128 222 R CA 1.580 57.750 56.100 0.116 0.000 0.960 222 R CB -0.276 30.094 30.300 0.117 0.000 0.855 222 R HN 0.497 nan 8.270 nan 0.000 0.432 223 K N 0.205 120.626 120.400 0.036 0.000 2.032 223 K HA -0.118 4.201 4.320 -0.000 0.000 0.209 223 K C 2.049 178.506 176.600 -0.238 0.000 1.048 223 K CA 1.364 57.632 56.287 -0.033 0.000 0.927 223 K CB -0.138 32.366 32.500 0.008 0.000 0.712 223 K HN -0.036 nan 8.250 nan 0.000 0.441 224 V N 0.909 120.580 119.914 -0.404 0.000 2.287 224 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 224 V C 2.100 178.033 176.094 -0.269 0.000 1.053 224 V CA 2.232 64.235 62.300 -0.494 0.000 1.027 224 V CB -0.723 30.805 31.823 -0.492 0.000 0.646 224 V HN 0.431 nan 8.190 nan 0.000 0.447 225 T N 0.432 114.919 114.554 -0.112 0.000 2.653 225 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 225 T C 1.764 176.375 174.700 -0.147 0.000 1.035 225 T CA 2.247 64.316 62.100 -0.052 0.000 1.154 225 T CB -0.361 68.562 68.868 0.091 0.000 0.862 225 T HN 0.365 nan 8.240 nan 0.000 0.441 226 I N 0.639 121.158 120.570 -0.085 0.000 2.142 226 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 226 I C 2.500 178.572 176.117 -0.075 0.000 1.078 226 I CA 1.097 62.358 61.300 -0.066 0.000 1.343 226 I CB -0.609 37.497 38.000 0.176 0.000 1.046 226 I HN 0.122 nan 8.210 nan 0.000 0.405 227 V N 1.217 121.099 119.914 -0.054 0.000 2.261 227 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 227 V C 2.671 178.715 176.094 -0.083 0.000 1.047 227 V CA 2.248 64.530 62.300 -0.030 0.000 1.015 227 V CB -1.676 30.146 31.823 -0.002 0.000 0.642 227 V HN 0.580 nan 8.190 nan 0.000 0.446 228 G N -0.231 108.482 108.800 -0.145 0.000 2.469 228 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 228 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 228 G C 1.751 176.555 174.900 -0.161 0.000 1.150 228 G CA 1.025 46.030 45.100 -0.157 0.000 0.763 228 G HN 0.452 nan 8.290 nan 0.000 0.561 229 R N -0.116 120.242 120.500 -0.236 0.000 2.070 229 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 229 R C 2.646 178.836 176.300 -0.183 0.000 1.138 229 R CA 1.326 57.234 56.100 -0.318 0.000 0.936 229 R CB -0.517 29.351 30.300 -0.721 0.000 0.839 229 R HN 0.357 nan 8.270 nan 0.000 0.429 230 I N 0.768 121.264 120.570 -0.122 0.000 2.145 230 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 230 I C 2.183 178.279 176.117 -0.035 0.000 1.075 230 I CA 1.461 62.747 61.300 -0.022 0.000 1.332 230 I CB -0.372 37.629 38.000 0.001 0.000 1.033 230 I HN 0.163 nan 8.210 nan 0.000 0.410 231 S N -0.059 115.612 115.700 -0.048 0.000 2.402 231 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 231 S C 1.551 176.130 174.600 -0.036 0.000 1.030 231 S CA 1.375 59.553 58.200 -0.038 0.000 1.003 231 S CB -0.177 62.999 63.200 -0.040 0.000 0.813 231 S HN 0.796 nan 8.310 nan 0.000 0.477 232 G N -0.362 108.410 108.800 -0.047 0.000 2.173 232 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.142 232 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.142 232 G C -0.158 174.716 174.900 -0.044 0.000 1.019 232 G CA -0.255 44.824 45.100 -0.034 0.000 0.699 232 G HN 0.358 nan 8.290 nan 0.000 0.495 233 V N 1.396 121.268 119.914 -0.070 0.000 2.472 233 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 233 V C 0.149 176.193 176.094 -0.082 0.000 1.037 233 V CA -0.872 61.386 62.300 -0.070 0.000 0.908 233 V CB 1.820 33.592 31.823 -0.084 0.000 0.985 233 V HN 0.224 nan 8.190 nan 0.000 0.454 234 E N 3.399 123.566 120.200 -0.054 0.000 1.892 234 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 234 E C -0.576 176.000 176.600 -0.040 0.000 1.146 234 E CA -0.092 56.278 56.400 -0.051 0.000 1.096 234 E CB 0.949 30.637 29.700 -0.021 0.000 1.155 234 E HN 0.385 nan 8.360 nan 0.000 0.458 235 V N 3.104 122.981 119.914 -0.061 0.000 2.408 235 V HA 0.004 4.124 4.120 -0.000 0.000 0.267 235 V C 1.566 177.653 176.094 -0.011 0.000 1.047 235 V CA -0.060 62.240 62.300 0.001 0.000 0.937 235 V CB 1.059 32.901 31.823 0.031 0.000 0.999 235 V HN 0.511 nan 8.190 nan 0.000 0.472 236 E N 2.807 123.013 120.200 0.010 0.000 2.051 236 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 236 E C 0.752 177.343 176.600 -0.015 0.000 0.991 236 E CA 1.397 57.793 56.400 -0.007 0.000 0.799 236 E CB 0.196 29.891 29.700 -0.008 0.000 0.748 236 E HN 0.818 nan 8.360 nan 0.000 0.449 237 S N -1.645 114.041 115.700 -0.023 0.000 2.656 237 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 237 S C -2.680 171.860 174.600 -0.099 0.000 1.168 237 S CA -1.284 56.885 58.200 -0.052 0.000 0.817 237 S CB 1.714 64.867 63.200 -0.079 0.000 1.146 237 S HN -0.278 nan 8.310 nan 0.000 0.475 238 P HA 0.124 nan 4.420 nan 0.000 0.242 238 P C 0.729 177.714 177.300 -0.525 0.000 1.197 238 P CA 0.859 63.865 63.100 -0.157 0.000 0.765 238 P CB -0.225 31.454 31.700 -0.035 0.000 0.936 239 T N -5.538 108.728 114.554 -0.480 0.000 3.084 239 T HA 0.066 4.416 4.350 -0.000 0.000 0.270 239 T C 1.245 175.643 174.700 -0.503 0.000 1.008 239 T CA 0.007 61.812 62.100 -0.491 0.000 0.900 239 T CB -0.550 68.174 68.868 -0.241 0.000 1.084 239 T HN 0.042 nan 8.240 nan 0.000 0.538 240 S N 1.356 116.740 115.700 -0.526 0.000 2.720 240 S HA 0.369 4.839 4.470 -0.000 0.000 0.222 240 S C 0.164 174.691 174.600 -0.122 0.000 0.958 240 S CA -0.780 57.279 58.200 -0.235 0.000 0.943 240 S CB -1.146 62.020 63.200 -0.057 0.000 0.779 240 S HN 0.660 nan 8.310 nan 0.000 0.526 241 F N -2.513 117.418 119.950 -0.031 0.000 2.745 241 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 241 F C -3.479 172.304 175.800 -0.028 0.000 1.155 241 F CA -3.098 54.882 58.000 -0.034 0.000 0.937 241 F CB -0.349 38.625 39.000 -0.044 0.000 1.361 241 F HN -0.316 nan 8.300 nan 0.000 0.472 242 P HA 0.331 nan 4.420 nan 0.000 0.271 242 P C -1.143 176.285 177.300 0.214 0.000 1.233 242 P CA -0.150 63.040 63.100 0.151 0.000 0.764 242 P CB 1.263 33.019 31.700 0.092 0.000 0.825 243 V N 4.529 124.511 119.914 0.115 0.000 2.462 243 V HA 0.216 4.336 4.120 -0.000 0.000 0.288 243 V C -0.487 175.674 176.094 0.113 0.000 1.020 243 V CA -0.636 61.748 62.300 0.139 0.000 0.857 243 V CB 1.282 33.179 31.823 0.125 0.000 1.013 243 V HN 0.480 nan 8.190 nan 0.000 0.431 244 Q N 4.777 124.641 119.800 0.108 0.000 2.348 244 Q HA 0.260 4.600 4.340 -0.000 0.000 0.251 244 Q C 0.184 176.334 176.000 0.250 0.000 1.113 244 Q CA 0.138 56.018 55.803 0.127 0.000 0.902 244 Q CB 0.605 29.383 28.738 0.066 0.000 1.333 244 Q HN 0.915 nan 8.270 nan 0.000 0.457 245 S N 4.235 120.034 115.700 0.165 0.000 2.516 245 S HA 0.054 4.523 4.470 -0.000 0.000 0.282 245 S C 0.902 175.587 174.600 0.141 0.000 1.286 245 S CA -0.343 57.944 58.200 0.144 0.000 1.066 245 S CB 0.340 63.579 63.200 0.066 0.000 0.884 245 S HN 0.846 nan 8.310 nan 0.000 0.491 246 L N 5.260 126.574 121.223 0.151 0.000 2.650 246 L HA 0.251 4.590 4.340 -0.000 0.000 0.235 246 L C 0.174 177.115 176.870 0.118 0.000 1.149 246 L CA 0.207 55.127 54.840 0.134 0.000 0.887 246 L CB -0.140 42.018 42.059 0.165 0.000 1.021 246 L HN 0.648 nan 8.230 nan 0.000 0.441 247 I N 0.677 121.303 120.570 0.093 0.000 2.325 247 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 247 I C -1.824 174.304 176.117 0.019 0.000 1.019 247 I CA -1.999 59.363 61.300 0.103 0.000 1.302 247 I CB 0.921 38.927 38.000 0.009 0.000 1.401 247 I HN -0.172 nan 8.210 nan 0.000 0.485 248 P HA -0.018 nan 4.420 nan 0.000 0.270 248 P C 0.102 177.295 177.300 -0.178 0.000 1.216 248 P CA 0.069 62.998 63.100 -0.286 0.000 0.788 248 P CB 0.594 31.776 31.700 -0.864 0.000 0.883 249 K N 1.747 122.049 120.400 -0.162 0.000 2.007 249 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 249 K C -0.895 175.667 176.600 -0.064 0.000 1.047 249 K CA 1.492 57.737 56.287 -0.070 0.000 0.937 249 K CB -1.819 30.665 32.500 -0.026 0.000 0.718 249 K HN 0.388 nan 8.250 nan 0.000 0.438 250 P HA -0.172 nan 4.420 nan 0.000 0.212 250 P C 1.239 178.545 177.300 0.009 0.000 1.178 250 P CA 1.235 64.332 63.100 -0.005 0.000 0.915 250 P CB -0.042 31.709 31.700 0.085 0.000 0.788 251 L N -0.522 120.690 121.223 -0.019 0.000 2.450 251 L HA -0.201 4.138 4.340 -0.000 0.000 0.225 251 L C 2.193 179.140 176.870 0.128 0.000 1.145 251 L CA 1.241 56.168 54.840 0.145 0.000 0.801 251 L CB -0.898 41.339 42.059 0.298 0.000 0.924 251 L HN 0.123 nan 8.230 nan 0.000 0.447 252 E N -0.289 119.926 120.200 0.024 0.000 2.153 252 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 252 E C 2.230 178.819 176.600 -0.018 0.000 0.988 252 E CA 1.535 57.917 56.400 -0.030 0.000 0.811 252 E CB 0.032 29.712 29.700 -0.033 0.000 0.746 252 E HN 0.516 nan 8.360 nan 0.000 0.466 253 S N 0.899 116.606 115.700 0.013 0.000 2.377 253 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 253 S C 1.291 175.909 174.600 0.030 0.000 1.030 253 S CA 0.479 58.689 58.200 0.017 0.000 0.970 253 S CB -0.599 62.615 63.200 0.024 0.000 0.830 253 S HN 0.287 nan 8.310 nan 0.000 0.473 254 V N 2.507 122.459 119.914 0.062 0.000 2.872 254 V HA 0.007 4.127 4.120 -0.000 0.000 0.302 254 V C 1.263 177.389 176.094 0.052 0.000 1.166 254 V CA 0.106 62.451 62.300 0.075 0.000 1.298 254 V CB 0.400 32.301 31.823 0.131 0.000 0.894 254 V HN 0.381 nan 8.190 nan 0.000 0.509 255 K N 3.016 123.443 120.400 0.045 0.000 2.020 255 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 255 K C 1.135 177.759 176.600 0.039 0.000 1.038 255 K CA 0.983 57.288 56.287 0.030 0.000 0.947 255 K CB -0.169 32.346 32.500 0.025 0.000 0.744 255 K HN 0.789 nan 8.250 nan 0.000 0.442 256 S N 1.533 117.265 115.700 0.053 0.000 2.629 256 S HA 0.027 4.497 4.470 -0.000 0.000 0.302 256 S C 0.861 175.517 174.600 0.094 0.000 1.244 256 S CA 0.079 58.316 58.200 0.061 0.000 1.098 256 S CB 1.127 64.363 63.200 0.059 0.000 0.858 256 S HN 0.465 nan 8.310 nan 0.000 0.502 257 A N 3.549 126.416 122.820 0.078 0.000 2.024 257 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 257 A C 1.800 179.483 177.584 0.166 0.000 1.164 257 A CA 1.401 53.502 52.037 0.106 0.000 0.643 257 A CB -0.216 18.823 19.000 0.064 0.000 0.806 257 A HN 0.782 nan 8.150 nan 0.000 0.451 258 D N -1.003 119.464 120.400 0.112 0.000 2.183 258 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 258 D C 1.850 178.201 176.300 0.086 0.000 0.962 258 D CA 1.192 55.247 54.000 0.091 0.000 0.849 258 D CB -0.241 40.592 40.800 0.056 0.000 0.978 258 D HN 0.732 nan 8.370 nan 0.000 0.488 259 E N -0.010 120.248 120.200 0.096 0.000 2.204 259 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 259 E C 1.873 178.533 176.600 0.100 0.000 0.989 259 E CA 0.332 56.780 56.400 0.081 0.000 0.824 259 E CB -0.060 29.688 29.700 0.080 0.000 0.756 259 E HN 0.153 nan 8.360 nan 0.000 0.477 260 F N 0.871 120.838 119.950 0.028 0.000 2.084 260 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 260 F C 1.916 177.739 175.800 0.039 0.000 1.111 260 F CA 1.132 59.151 58.000 0.031 0.000 1.224 260 F CB -0.484 38.527 39.000 0.017 0.000 0.991 260 F HN 0.090 nan 8.300 nan 0.000 0.471 261 L N 0.872 121.995 121.223 -0.167 0.000 2.046 261 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 261 L C 2.188 178.944 176.870 -0.190 0.000 1.077 261 L CA 1.974 56.663 54.840 -0.251 0.000 0.747 261 L CB -0.944 41.106 42.059 -0.016 0.000 0.896 261 L HN 0.214 nan 8.230 nan 0.000 0.432 262 E N -0.641 119.505 120.200 -0.090 0.000 2.409 262 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 262 E C 1.773 178.335 176.600 -0.062 0.000 1.024 262 E CA 1.004 57.371 56.400 -0.056 0.000 0.861 262 E CB 0.081 29.772 29.700 -0.016 0.000 0.788 262 E HN 0.417 nan 8.360 nan 0.000 0.521 263 K N -0.973 119.370 120.400 -0.096 0.000 2.391 263 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 263 K C 1.332 177.912 176.600 -0.033 0.000 1.087 263 K CA -0.080 56.185 56.287 -0.038 0.000 1.012 263 K CB 0.277 32.797 32.500 0.034 0.000 0.925 263 K HN 0.071 nan 8.250 nan 0.000 0.547 264 L N 1.585 122.669 121.223 -0.232 0.000 2.261 264 L HA -0.098 4.241 4.340 -0.000 0.000 0.216 264 L C 1.520 178.398 176.870 0.013 0.000 1.114 264 L CA 1.709 56.431 54.840 -0.197 0.000 0.777 264 L CB -0.418 41.354 42.059 -0.479 0.000 0.910 264 L HN -0.031 nan 8.230 nan 0.000 0.440 265 S N -0.630 115.052 115.700 -0.031 0.000 2.447 265 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 265 S C 1.220 175.802 174.600 -0.030 0.000 1.006 265 S CA 0.973 59.163 58.200 -0.016 0.000 0.957 265 S CB -0.356 62.822 63.200 -0.036 0.000 0.773 265 S HN 0.524 nan 8.310 nan 0.000 0.507 266 D N 0.016 120.375 120.400 -0.070 0.000 2.349 266 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 266 D C -0.099 175.870 176.300 -0.552 0.000 1.029 266 D CA 0.607 54.432 54.000 -0.290 0.000 0.879 266 D CB 0.060 40.635 40.800 -0.375 0.000 0.906 266 D HN 0.513 nan 8.370 nan 0.000 0.528 267 Y N -0.515 119.776 120.300 -0.015 0.000 2.738 267 Y HA 0.147 4.697 4.550 -0.000 0.000 0.249 267 Y C 1.183 177.079 175.900 -0.007 0.000 1.157 267 Y CA -0.550 57.545 58.100 -0.007 0.000 1.189 267 Y CB 0.770 39.227 38.460 -0.005 0.000 1.262 267 Y HN -0.248 nan 8.280 nan 0.000 0.554 268 D N 0.654 121.110 120.400 0.093 0.000 2.117 268 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 268 D C 2.165 178.517 176.300 0.087 0.000 0.982 268 D CA 1.237 55.292 54.000 0.093 0.000 0.828 268 D CB 0.227 41.078 40.800 0.086 0.000 0.967 268 D HN 0.068 nan 8.370 nan 0.000 0.464 269 K N 1.339 121.774 120.400 0.059 0.000 2.032 269 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 269 K C 1.228 177.869 176.600 0.069 0.000 1.048 269 K CA 1.582 57.904 56.287 0.060 0.000 0.927 269 K CB -0.529 31.985 32.500 0.024 0.000 0.712 269 K HN -0.052 nan 8.250 nan 0.000 0.441 270 D N 0.421 120.857 120.400 0.061 0.000 2.126 270 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 270 D C 1.894 178.229 176.300 0.058 0.000 1.001 270 D CA 1.537 55.574 54.000 0.062 0.000 0.841 270 D CB -0.293 40.558 40.800 0.084 0.000 0.949 270 D HN 0.260 nan 8.370 nan 0.000 0.446 271 L N 0.156 121.397 121.223 0.029 0.000 2.478 271 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 271 L C 2.020 179.033 176.870 0.238 0.000 1.140 271 L CA 0.734 55.588 54.840 0.023 0.000 0.842 271 L CB 0.062 41.940 42.059 -0.302 0.000 0.953 271 L HN 0.019 nan 8.230 nan 0.000 0.452 272 T N -1.381 113.310 114.554 0.228 0.000 2.937 272 T HA -0.170 4.180 4.350 -0.000 0.000 0.260 272 T C 1.719 176.510 174.700 0.151 0.000 1.051 272 T CA 0.804 63.067 62.100 0.272 0.000 1.141 272 T CB 0.130 69.116 68.868 0.197 0.000 0.879 272 T HN 0.334 nan 8.240 nan 0.000 0.459 273 Q N 0.335 120.200 119.800 0.108 0.000 2.046 273 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 273 Q C 2.325 178.370 176.000 0.076 0.000 0.975 273 Q CA 1.094 56.941 55.803 0.072 0.000 0.836 273 Q CB -0.261 28.510 28.738 0.054 0.000 0.896 273 Q HN 0.334 nan 8.270 nan 0.000 0.428 274 L N 1.771 123.054 121.223 0.100 0.000 2.043 274 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 274 L C 2.258 179.196 176.870 0.113 0.000 1.075 274 L CA 2.080 56.983 54.840 0.106 0.000 0.752 274 L CB -0.607 41.533 42.059 0.135 0.000 0.891 274 L HN 0.134 nan 8.230 nan 0.000 0.432 275 K N -0.738 119.741 120.400 0.131 0.000 2.217 275 K HA -0.214 4.106 4.320 -0.000 0.000 0.202 275 K C 2.243 178.854 176.600 0.019 0.000 1.051 275 K CA 1.289 57.608 56.287 0.053 0.000 0.952 275 K CB -0.023 32.405 32.500 -0.121 0.000 0.736 275 K HN 0.376 nan 8.250 nan 0.000 0.453 276 K N 0.950 121.368 120.400 0.030 0.000 2.076 276 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 276 K C 1.450 178.062 176.600 0.020 0.000 1.051 276 K CA 1.072 57.370 56.287 0.019 0.000 0.949 276 K CB 0.128 32.642 32.500 0.023 0.000 0.726 276 K HN 0.126 nan 8.250 nan 0.000 0.443 277 E N -0.055 120.161 120.200 0.027 0.000 2.455 277 E HA -0.153 4.197 4.350 -0.000 0.000 0.202 277 E C 0.946 177.551 176.600 0.008 0.000 1.045 277 E CA 0.480 56.889 56.400 0.016 0.000 0.872 277 E CB 0.016 29.729 29.700 0.022 0.000 0.792 277 E HN 0.377 nan 8.360 nan 0.000 0.542 278 A N 0.341 123.173 122.820 0.021 0.000 2.276 278 A HA 0.221 4.541 4.320 -0.000 0.000 0.212 278 A C 1.962 179.531 177.584 -0.024 0.000 1.230 278 A CA 0.667 52.714 52.037 0.017 0.000 0.844 278 A CB -0.053 18.990 19.000 0.072 0.000 0.860 278 A HN 0.245 nan 8.150 nan 0.000 0.486 279 A N -0.651 122.155 122.820 -0.023 0.000 2.119 279 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 279 A C 1.558 179.095 177.584 -0.078 0.000 1.152 279 A CA 1.102 53.114 52.037 -0.041 0.000 0.708 279 A CB -0.850 18.139 19.000 -0.017 0.000 0.805 279 A HN 0.428 nan 8.150 nan 0.000 0.460 280 T N 0.419 114.932 114.554 -0.068 0.000 2.642 280 T HA 0.151 4.500 4.350 -0.000 0.000 0.258 280 T C 0.821 175.447 174.700 -0.124 0.000 1.022 280 T CA 1.169 63.224 62.100 -0.075 0.000 1.266 280 T CB -0.692 68.141 68.868 -0.058 0.000 0.987 280 T HN 0.656 nan 8.240 nan 0.000 0.518 281 E N 4.872 125.002 120.200 -0.117 0.000 3.673 281 E HA -0.289 4.061 4.350 -0.000 0.000 0.332 281 E C -0.577 175.859 176.600 -0.273 0.000 1.360 281 E CA 2.546 58.857 56.400 -0.148 0.000 1.757 281 E CB -1.164 28.458 29.700 -0.130 0.000 1.646 281 E HN 0.862 nan 8.360 nan 0.000 0.353 282 N N 0.157 118.596 118.700 -0.435 0.000 2.969 282 N HA 0.338 5.078 4.740 -0.000 0.000 0.230 282 N C -1.665 173.256 175.510 -0.981 0.000 1.397 282 N CA -0.341 52.052 53.050 -1.095 0.000 0.762 282 N CB 1.282 39.041 38.487 -1.213 0.000 1.495 282 N HN 0.178 nan 8.380 nan 0.000 0.583 283 K N 0.090 120.221 120.400 -0.447 0.000 2.350 283 K HA 0.814 5.134 4.320 -0.000 0.000 0.241 283 K C -0.523 176.250 176.600 0.288 0.000 0.994 283 K CA -1.094 55.201 56.287 0.012 0.000 0.839 283 K CB 2.484 34.985 32.500 0.002 0.000 1.244 283 K HN 0.119 nan 8.250 nan 0.000 0.443 284 V N -1.503 118.602 119.914 0.319 0.000 3.126 284 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 284 V C -1.000 175.269 176.094 0.291 0.000 1.138 284 V CA -1.127 61.348 62.300 0.293 0.000 1.034 284 V CB 1.473 33.457 31.823 0.269 0.000 1.075 284 V HN 0.581 nan 8.190 nan 0.000 0.442 285 L N 2.295 123.718 121.223 0.334 0.000 2.317 285 L HA 0.784 5.124 4.340 -0.000 0.000 0.281 285 L C -0.061 177.098 176.870 0.481 0.000 1.024 285 L CA -0.693 54.400 54.840 0.421 0.000 0.810 285 L CB 1.687 44.074 42.059 0.546 0.000 1.240 285 L HN 0.693 nan 8.230 nan 0.000 0.427 286 R N 2.144 122.802 120.500 0.262 0.000 2.668 286 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 286 R C -1.626 174.568 176.300 -0.177 0.000 1.019 286 R CA -0.742 55.377 56.100 0.032 0.000 0.894 286 R CB 2.808 33.222 30.300 0.191 0.000 1.228 286 R HN 0.375 nan 8.270 nan 0.000 0.460 287 F N 3.735 123.352 119.950 -0.556 0.000 2.371 287 F HA 0.369 4.896 4.527 -0.000 0.000 0.363 287 F C -0.117 175.669 175.800 -0.023 0.000 1.122 287 F CA -0.745 57.049 58.000 -0.343 0.000 1.129 287 F CB 0.413 39.161 39.000 -0.420 0.000 1.173 287 F HN 0.451 nan 8.300 nan 0.000 0.489 288 I N 3.065 123.574 120.570 -0.101 0.000 3.067 288 I HA 0.944 5.114 4.170 -0.000 0.000 0.312 288 I C -0.095 176.069 176.117 0.079 0.000 1.073 288 I CA -0.932 60.453 61.300 0.142 0.000 1.016 288 I CB 1.426 39.608 38.000 0.303 0.000 1.227 288 I HN 0.522 nan 8.210 nan 0.000 0.456 289 G N 1.090 110.078 108.800 0.312 0.000 2.441 289 G HA2 0.698 4.658 3.960 -0.000 0.000 0.334 289 G HA3 0.698 4.658 3.960 -0.000 0.000 0.334 289 G C -1.428 173.550 174.900 0.130 0.000 1.161 289 G CA -0.845 44.326 45.100 0.118 0.000 0.935 289 G HN 0.898 nan 8.290 nan 0.000 0.488 290 K N 0.008 120.377 120.400 -0.052 0.000 2.575 290 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 290 K C -1.885 174.634 176.600 -0.134 0.000 0.953 290 K CA -0.543 55.724 56.287 -0.034 0.000 0.840 290 K CB 2.315 34.789 32.500 -0.044 0.000 1.303 290 K HN 0.353 nan 8.250 nan 0.000 0.438 291 V N 3.079 122.942 119.914 -0.084 0.000 2.482 291 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 291 V C -1.065 174.990 176.094 -0.065 0.000 1.026 291 V CA -0.740 61.489 62.300 -0.119 0.000 0.856 291 V CB 1.588 33.339 31.823 -0.120 0.000 1.001 291 V HN 0.773 nan 8.190 nan 0.000 0.424 292 D N 4.258 124.615 120.400 -0.072 0.000 2.485 292 D HA 0.295 4.935 4.640 -0.000 0.000 0.256 292 D C 1.071 177.345 176.300 -0.042 0.000 1.141 292 D CA -0.241 53.732 54.000 -0.045 0.000 0.942 292 D CB 1.495 42.269 40.800 -0.044 0.000 1.003 292 D HN 0.179 nan 8.370 nan 0.000 0.507 293 V N 3.368 123.261 119.914 -0.036 0.000 2.233 293 V HA -0.415 3.705 4.120 -0.000 0.000 0.256 293 V C 2.556 178.635 176.094 -0.026 0.000 1.069 293 V CA 2.602 64.883 62.300 -0.032 0.000 1.054 293 V CB -1.176 30.635 31.823 -0.020 0.000 0.664 293 V HN 0.658 nan 8.190 nan 0.000 0.453 294 A N 0.543 123.352 122.820 -0.018 0.000 1.891 294 A HA -0.374 3.946 4.320 -0.000 0.000 0.221 294 A C 2.285 179.858 177.584 -0.018 0.000 1.394 294 A CA 3.836 55.864 52.037 -0.015 0.000 0.730 294 A CB -1.540 17.453 19.000 -0.012 0.000 0.845 294 A HN 0.836 nan 8.150 nan 0.000 0.471 295 T N -3.802 110.739 114.554 -0.022 0.000 3.284 295 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 295 T C 0.472 175.157 174.700 -0.026 0.000 1.144 295 T CA 0.855 62.942 62.100 -0.022 0.000 1.021 295 T CB -0.356 68.498 68.868 -0.024 0.000 0.984 295 T HN 0.464 nan 8.240 nan 0.000 0.545 296 K N 1.291 121.672 120.400 -0.031 0.000 2.975 296 K HA -0.156 4.164 4.320 -0.000 0.000 0.257 296 K C 0.054 176.626 176.600 -0.046 0.000 1.005 296 K CA 0.984 57.248 56.287 -0.038 0.000 0.738 296 K CB -2.480 30.005 32.500 -0.025 0.000 1.236 296 K HN 0.801 nan 8.250 nan 0.000 0.483 297 S N -1.132 114.534 115.700 -0.057 0.000 2.423 297 S HA 0.600 5.070 4.470 -0.000 0.000 0.317 297 S C 0.282 174.807 174.600 -0.124 0.000 1.065 297 S CA -1.024 57.136 58.200 -0.067 0.000 1.111 297 S CB 1.494 64.664 63.200 -0.050 0.000 0.968 297 S HN 0.037 nan 8.310 nan 0.000 0.474 298 V N 2.971 122.772 119.914 -0.188 0.000 2.837 298 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 298 V C 0.186 176.054 176.094 -0.377 0.000 1.059 298 V CA -0.317 61.742 62.300 -0.402 0.000 1.004 298 V CB 1.541 32.920 31.823 -0.739 0.000 1.045 298 V HN 1.199 nan 8.190 nan 0.000 0.465 299 S N 1.382 116.820 115.700 -0.436 0.000 2.606 299 S HA 0.575 5.044 4.470 -0.000 0.000 0.290 299 S C -1.244 173.256 174.600 -0.166 0.000 1.103 299 S CA -0.489 57.602 58.200 -0.181 0.000 0.870 299 S CB 1.146 64.295 63.200 -0.085 0.000 1.077 299 S HN 1.755 nan 8.310 nan 0.000 0.448 300 V N -0.511 119.377 119.914 -0.045 0.000 2.709 300 V HA 1.080 5.200 4.120 -0.000 0.000 0.308 300 V C 0.253 176.174 176.094 -0.287 0.000 1.062 300 V CA 0.564 62.784 62.300 -0.134 0.000 0.901 300 V CB 0.906 32.747 31.823 0.030 0.000 1.003 300 V HN 2.218 nan 8.190 nan 0.000 0.425 301 G N 3.311 111.729 108.800 -0.637 0.000 2.335 301 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 301 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 301 G C -1.430 173.040 174.900 -0.717 0.000 1.261 301 G CA -0.783 43.881 45.100 -0.726 0.000 0.871 301 G HN 0.925 nan 8.290 nan 0.000 0.491 302 I N 1.236 121.602 120.570 -0.341 0.000 2.396 302 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 302 I C -0.071 175.975 176.117 -0.120 0.000 1.056 302 I CA -0.074 61.127 61.300 -0.166 0.000 1.365 302 I CB 1.384 39.391 38.000 0.011 0.000 1.407 302 I HN 0.516 nan 8.210 nan 0.000 0.509 303 E N 7.788 127.935 120.200 -0.087 0.000 2.210 303 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 303 E C -1.171 175.360 176.600 -0.115 0.000 0.883 303 E CA -0.962 55.343 56.400 -0.159 0.000 0.761 303 E CB 1.250 30.798 29.700 -0.253 0.000 1.156 303 E HN 0.455 nan 8.360 nan 0.000 0.412 304 K N 3.431 123.718 120.400 -0.189 0.000 2.253 304 K HA 0.357 4.677 4.320 -0.000 0.000 0.277 304 K C -0.928 175.540 176.600 -0.220 0.000 1.053 304 K CA -0.596 55.647 56.287 -0.074 0.000 0.892 304 K CB 0.646 33.128 32.500 -0.030 0.000 1.102 304 K HN 0.315 nan 8.250 nan 0.000 0.469 305 Y N 0.958 121.225 120.300 -0.055 0.000 2.488 305 Y HA 0.192 4.742 4.550 0.000 0.000 0.325 305 Y C 0.217 176.107 175.900 -0.017 0.000 1.204 305 Y CA -0.890 57.128 58.100 -0.137 0.000 1.229 305 Y CB 1.316 39.631 38.460 -0.242 0.000 1.274 305 Y HN 0.695 nan 8.280 nan 0.000 0.493 306 D N -0.424 120.065 120.400 0.150 0.000 2.313 306 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 306 D C 0.613 177.093 176.300 0.299 0.000 1.094 306 D CA 0.159 54.243 54.000 0.140 0.000 0.925 306 D CB 0.584 41.439 40.800 0.093 0.000 1.188 306 D HN 0.586 nan 8.370 nan 0.000 0.430 307 Y N 0.735 121.100 120.300 0.109 0.000 2.081 307 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 307 Y C 2.719 178.686 175.900 0.111 0.000 1.163 307 Y CA 0.763 58.923 58.100 0.101 0.000 1.135 307 Y CB -0.226 38.272 38.460 0.064 0.000 0.970 307 Y HN 0.494 nan 8.280 nan 0.000 0.498 308 S N -0.493 115.371 115.700 0.274 0.000 2.387 308 S HA -0.290 4.180 4.470 -0.000 0.000 0.230 308 S C 0.646 175.346 174.600 0.166 0.000 1.035 308 S CA 0.920 59.225 58.200 0.174 0.000 1.014 308 S CB -1.191 62.084 63.200 0.124 0.000 0.836 308 S HN 0.483 nan 8.310 nan 0.000 0.466 309 H N 4.015 123.158 119.070 0.121 0.000 3.064 309 H HA 0.136 4.692 4.556 0.000 0.000 0.329 309 H C -1.657 173.739 175.328 0.113 0.000 1.020 309 H CA -0.503 55.606 56.048 0.102 0.000 1.402 309 H CB 0.589 30.426 29.762 0.126 0.000 1.379 309 H HN 0.046 nan 8.280 nan 0.000 0.594 310 P HA -0.201 nan 4.420 nan 0.000 0.215 310 P C 1.168 178.606 177.300 0.230 0.000 1.157 310 P CA 1.219 64.349 63.100 0.051 0.000 0.868 310 P CB 0.055 31.749 31.700 -0.010 0.000 0.788 311 F N 0.508 120.487 119.950 0.048 0.000 2.087 311 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 311 F C 2.181 177.963 175.800 -0.029 0.000 1.100 311 F CA 1.134 59.100 58.000 -0.056 0.000 1.226 311 F CB -1.872 36.914 39.000 -0.357 0.000 0.983 311 F HN -0.119 nan 8.300 nan 0.000 0.479 312 A N -1.158 121.820 122.820 0.263 0.000 2.215 312 A HA 0.175 4.495 4.320 -0.000 0.000 0.208 312 A C 0.881 178.526 177.584 0.102 0.000 1.296 312 A CA 0.983 53.132 52.037 0.188 0.000 0.918 312 A CB -0.809 18.345 19.000 0.257 0.000 0.806 312 A HN 0.182 nan 8.150 nan 0.000 0.490 313 S N -0.427 115.321 115.700 0.080 0.000 2.612 313 S HA 0.341 4.810 4.470 -0.000 0.000 0.203 313 S C -0.563 174.039 174.600 0.004 0.000 0.965 313 S CA -0.429 57.788 58.200 0.029 0.000 1.157 313 S CB -0.060 63.156 63.200 0.027 0.000 1.526 313 S HN 0.381 nan 8.310 nan 0.000 0.423 314 L N 3.082 124.303 121.223 -0.003 0.000 2.317 314 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 314 L C 0.106 176.975 176.870 -0.003 0.000 1.024 314 L CA -0.697 54.125 54.840 -0.030 0.000 0.810 314 L CB 1.154 43.171 42.059 -0.070 0.000 1.240 314 L HN 0.193 nan 8.230 nan 0.000 0.427 315 K N 2.450 122.848 120.400 -0.004 0.000 2.095 315 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 315 K C 0.488 177.111 176.600 0.037 0.000 0.977 315 K CA 0.093 56.390 56.287 0.017 0.000 0.900 315 K CB 1.304 33.810 32.500 0.009 0.000 1.060 315 K HN 0.670 nan 8.250 nan 0.000 0.449 316 G N 1.689 110.528 108.800 0.065 0.000 2.634 316 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.309 316 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.309 316 G C -0.046 174.926 174.900 0.121 0.000 1.265 316 G CA 0.895 46.047 45.100 0.086 0.000 0.998 316 G HN 1.285 nan 8.290 nan 0.000 0.551 317 S N 0.596 116.362 115.700 0.111 0.000 2.256 317 S HA 0.509 4.979 4.470 -0.000 0.000 0.210 317 S C -0.610 174.047 174.600 0.095 0.000 1.329 317 S CA -0.004 58.283 58.200 0.146 0.000 1.267 317 S CB 0.666 64.015 63.200 0.249 0.000 1.086 317 S HN 0.538 nan 8.310 nan 0.000 0.468 318 D N 2.291 122.712 120.400 0.035 0.000 2.255 318 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 318 D C -0.275 175.979 176.300 -0.076 0.000 1.078 318 D CA -0.091 53.896 54.000 -0.022 0.000 0.896 318 D CB 0.848 41.616 40.800 -0.053 0.000 1.194 318 D HN 0.532 nan 8.370 nan 0.000 0.429 319 N N 0.324 118.962 118.700 -0.103 0.000 2.438 319 N HA 0.351 5.090 4.740 -0.000 0.000 0.282 319 N C -0.954 174.381 175.510 -0.292 0.000 1.037 319 N CA -0.525 52.413 53.050 -0.187 0.000 0.942 319 N CB 2.393 40.795 38.487 -0.141 0.000 1.136 319 N HN 0.071 nan 8.380 nan 0.000 0.481 320 V N 4.799 124.439 119.914 -0.455 0.000 2.656 320 V HA 0.624 4.743 4.120 -0.000 0.000 0.307 320 V C -0.926 174.844 176.094 -0.541 0.000 1.051 320 V CA -0.645 61.345 62.300 -0.516 0.000 0.893 320 V CB 1.590 32.952 31.823 -0.767 0.000 0.999 320 V HN 0.597 nan 8.190 nan 0.000 0.426 321 I N 4.980 125.357 120.570 -0.322 0.000 2.619 321 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 321 I C -0.863 175.266 176.117 0.020 0.000 1.100 321 I CA -0.099 61.083 61.300 -0.196 0.000 1.043 321 I CB 2.336 40.172 38.000 -0.274 0.000 1.239 321 I HN 0.688 nan 8.210 nan 0.000 0.420 322 S N 7.059 122.853 115.700 0.157 0.000 2.549 322 S HA 0.741 5.211 4.470 -0.000 0.000 0.297 322 S C -0.712 173.961 174.600 0.121 0.000 1.115 322 S CA -0.630 57.659 58.200 0.149 0.000 1.059 322 S CB 1.076 64.394 63.200 0.197 0.000 1.046 322 S HN 0.518 nan 8.310 nan 0.000 0.506 323 I N 3.809 124.433 120.570 0.091 0.000 2.542 323 I HA 0.319 4.489 4.170 -0.000 0.000 0.278 323 I C -0.455 175.713 176.117 0.085 0.000 1.069 323 I CA -0.479 60.877 61.300 0.093 0.000 1.100 323 I CB 1.563 39.633 38.000 0.116 0.000 1.204 323 I HN 0.498 nan 8.210 nan 0.000 0.470 324 K N 5.696 126.150 120.400 0.089 0.000 2.267 324 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 324 K C 0.114 176.776 176.600 0.104 0.000 1.078 324 K CA -0.117 56.230 56.287 0.100 0.000 0.903 324 K CB 1.037 33.583 32.500 0.076 0.000 1.111 324 K HN 0.719 nan 8.250 nan 0.000 0.475 325 T N 0.010 114.656 114.554 0.153 0.000 2.735 325 T HA 0.253 4.603 4.350 -0.000 0.000 0.262 325 T C 1.084 175.841 174.700 0.094 0.000 0.955 325 T CA -0.657 61.518 62.100 0.125 0.000 1.022 325 T CB 0.917 69.886 68.868 0.169 0.000 1.455 325 T HN 0.479 nan 8.240 nan 0.000 0.583 326 K N 0.049 120.485 120.400 0.061 0.000 1.980 326 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 326 K C 2.513 179.116 176.600 0.005 0.000 1.043 326 K CA 0.874 57.175 56.287 0.024 0.000 0.938 326 K CB -0.207 32.297 32.500 0.006 0.000 0.724 326 K HN 0.477 nan 8.250 nan 0.000 0.438 327 R N -0.795 119.686 120.500 -0.032 0.000 2.090 327 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 327 R C 0.845 177.036 176.300 -0.182 0.000 1.110 327 R CA 1.041 57.054 56.100 -0.144 0.000 0.973 327 R CB -0.099 30.045 30.300 -0.260 0.000 0.869 327 R HN 0.217 nan 8.270 nan 0.000 0.440 328 Y N 1.688 122.008 120.300 0.033 0.000 2.903 328 Y HA 0.014 4.564 4.550 -0.000 0.000 0.387 328 Y C 1.545 177.469 175.900 0.040 0.000 1.189 328 Y CA -0.312 57.817 58.100 0.049 0.000 1.856 328 Y CB -0.288 38.221 38.460 0.081 0.000 1.917 328 Y HN 0.168 nan 8.280 nan 0.000 0.448 329 T N -2.978 111.646 114.554 0.117 0.000 2.649 329 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 329 T C 0.705 175.467 174.700 0.102 0.000 1.036 329 T CA 1.277 63.428 62.100 0.085 0.000 1.157 329 T CB -0.440 68.455 68.868 0.045 0.000 0.861 329 T HN 0.466 nan 8.240 nan 0.000 0.445 330 N N 3.821 122.592 118.700 0.119 0.000 2.415 330 N HA 0.195 4.935 4.740 -0.000 0.000 0.250 330 N C -2.665 172.931 175.510 0.143 0.000 1.127 330 N CA -1.531 51.583 53.050 0.108 0.000 0.945 330 N CB 0.729 39.274 38.487 0.097 0.000 1.196 330 N HN 0.400 nan 8.380 nan 0.000 0.499 331 P HA -0.110 nan 4.420 nan 0.000 0.264 331 P C -0.404 176.917 177.300 0.035 0.000 1.179 331 P CA 0.171 63.321 63.100 0.083 0.000 0.763 331 P CB 0.801 32.541 31.700 0.068 0.000 0.806 332 V N 4.320 124.213 119.914 -0.035 0.000 2.406 332 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 332 V C 0.607 176.655 176.094 -0.076 0.000 1.043 332 V CA -0.337 61.883 62.300 -0.133 0.000 0.915 332 V CB 1.373 33.007 31.823 -0.315 0.000 0.988 332 V HN 0.266 nan 8.190 nan 0.000 0.466 333 V N 7.122 126.990 119.914 -0.077 0.000 2.357 333 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 333 V C -0.142 175.886 176.094 -0.109 0.000 1.018 333 V CA -0.354 61.918 62.300 -0.047 0.000 0.841 333 V CB 1.385 33.211 31.823 0.006 0.000 0.991 333 V HN 0.664 nan 8.190 nan 0.000 0.437 334 I N 5.857 126.350 120.570 -0.129 0.000 2.362 334 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 334 I C -0.118 175.905 176.117 -0.157 0.000 0.994 334 I CA -0.291 60.911 61.300 -0.163 0.000 1.158 334 I CB 1.652 39.537 38.000 -0.191 0.000 1.315 334 I HN 0.792 nan 8.210 nan 0.000 0.451 335 Q N 5.533 125.244 119.800 -0.148 0.000 2.359 335 Q HA 0.905 5.245 4.340 -0.000 0.000 0.274 335 Q C -0.864 175.064 176.000 -0.121 0.000 1.074 335 Q CA -0.907 54.799 55.803 -0.162 0.000 0.810 335 Q CB 3.165 31.795 28.738 -0.180 0.000 1.342 335 Q HN 0.761 nan 8.270 nan 0.000 0.427 336 G N 0.442 109.176 108.800 -0.110 0.000 2.341 336 G HA2 0.505 4.465 3.960 -0.000 0.000 0.299 336 G HA3 0.505 4.465 3.960 -0.000 0.000 0.299 336 G C -1.533 173.336 174.900 -0.052 0.000 1.274 336 G CA -0.543 44.514 45.100 -0.072 0.000 0.853 336 G HN 0.918 nan 8.290 nan 0.000 0.493 337 A N -0.105 122.699 122.820 -0.027 0.000 2.505 337 A HA 0.506 4.826 4.320 -0.000 0.000 0.271 337 A C 1.472 179.056 177.584 0.001 0.000 1.112 337 A CA 1.182 53.217 52.037 -0.003 0.000 0.781 337 A CB -0.108 18.894 19.000 0.004 0.000 1.059 337 A HN 2.008 nan 8.150 nan 0.000 0.508 338 G N 1.356 110.164 108.800 0.013 0.000 3.042 338 G HA2 0.456 4.416 3.960 -0.000 0.000 0.212 338 G HA3 0.456 4.416 3.960 -0.000 0.000 0.212 338 G C 0.493 175.426 174.900 0.055 0.000 1.166 338 G CA 0.936 46.052 45.100 0.026 0.000 0.767 338 G HN 1.273 nan 8.290 nan 0.000 0.546 339 A N -1.381 121.470 122.820 0.053 0.000 2.524 339 A HA 0.963 5.282 4.320 -0.000 0.000 0.289 339 A C 0.035 177.631 177.584 0.020 0.000 1.248 339 A CA -0.191 51.875 52.037 0.048 0.000 0.712 339 A CB 1.124 20.163 19.000 0.066 0.000 1.312 339 A HN 1.755 nan 8.150 nan 0.000 0.441 340 G N -2.383 106.414 108.800 -0.004 0.000 2.841 340 G HA2 0.512 4.472 3.960 -0.000 0.000 0.684 340 G HA3 0.512 4.472 3.960 -0.000 0.000 0.684 340 G C 0.439 175.339 174.900 -0.000 0.000 1.273 340 G CA 0.383 45.472 45.100 -0.019 0.000 0.811 340 G HN 2.065 nan 8.290 nan 0.000 0.631 341 A N 1.719 124.534 122.820 -0.007 0.000 1.834 341 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 341 A C 2.941 180.548 177.584 0.038 0.000 1.203 341 A CA 3.708 55.757 52.037 0.019 0.000 0.621 341 A CB -1.058 17.950 19.000 0.014 0.000 0.841 341 A HN 2.513 nan 8.150 nan 0.000 0.446 342 A N -0.785 122.050 122.820 0.026 0.000 1.835 342 A HA -0.019 4.300 4.320 -0.000 0.000 0.215 342 A C 2.218 179.820 177.584 0.031 0.000 1.199 342 A CA 2.091 54.146 52.037 0.030 0.000 0.615 342 A CB -1.362 17.647 19.000 0.015 0.000 0.838 342 A HN 0.586 nan 8.150 nan 0.000 0.444 343 V N 0.050 119.976 119.914 0.019 0.000 2.277 343 V HA -0.348 3.772 4.120 -0.000 0.000 0.255 343 V C 2.740 178.852 176.094 0.029 0.000 1.074 343 V CA 2.786 65.096 62.300 0.018 0.000 1.058 343 V CB -1.491 30.338 31.823 0.011 0.000 0.656 343 V HN 0.668 nan 8.190 nan 0.000 0.449 344 T N -0.213 114.363 114.554 0.037 0.000 2.770 344 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 344 T C 2.061 176.801 174.700 0.067 0.000 1.039 344 T CA 1.432 63.560 62.100 0.047 0.000 1.142 344 T CB -0.452 68.445 68.868 0.048 0.000 0.868 344 T HN 0.596 nan 8.240 nan 0.000 0.435 345 A N 1.730 124.607 122.820 0.094 0.000 1.883 345 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 345 A C 2.661 180.353 177.584 0.181 0.000 1.186 345 A CA 1.977 54.120 52.037 0.176 0.000 0.624 345 A CB -1.223 17.899 19.000 0.203 0.000 0.822 345 A HN 0.506 nan 8.150 nan 0.000 0.444 346 A N -0.601 122.277 122.820 0.096 0.000 1.986 346 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 346 A C 2.363 179.980 177.584 0.056 0.000 1.171 346 A CA 2.045 54.116 52.037 0.058 0.000 0.640 346 A CB -1.327 17.688 19.000 0.025 0.000 0.811 346 A HN 0.797 nan 8.150 nan 0.000 0.451 347 G N -1.000 107.833 108.800 0.054 0.000 2.422 347 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.218 347 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.218 347 G C 1.442 176.370 174.900 0.048 0.000 1.140 347 G CA 1.128 46.251 45.100 0.039 0.000 0.775 347 G HN 0.327 nan 8.290 nan 0.000 0.545 348 V N 0.684 120.639 119.914 0.069 0.000 2.302 348 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 348 V C 2.585 178.771 176.094 0.153 0.000 1.036 348 V CA 1.397 63.720 62.300 0.038 0.000 1.020 348 V CB -0.438 31.327 31.823 -0.098 0.000 0.657 348 V HN 0.351 nan 8.190 nan 0.000 0.453 349 L N 1.770 123.186 121.223 0.322 0.000 2.042 349 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 349 L C 2.286 179.158 176.870 0.005 0.000 1.076 349 L CA 2.538 57.508 54.840 0.217 0.000 0.749 349 L CB -1.461 40.587 42.059 -0.017 0.000 0.893 349 L HN 0.279 nan 8.230 nan 0.000 0.432 350 G N -1.156 107.651 108.800 0.012 0.000 2.422 350 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 350 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 350 G C 1.376 176.265 174.900 -0.018 0.000 1.146 350 G CA 0.786 45.878 45.100 -0.014 0.000 0.769 350 G HN 0.436 nan 8.290 nan 0.000 0.547 351 D N 0.263 120.667 120.400 0.006 0.000 2.084 351 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 351 D C 2.857 179.098 176.300 -0.099 0.000 0.990 351 D CA 1.035 55.030 54.000 -0.007 0.000 0.826 351 D CB -0.400 40.428 40.800 0.048 0.000 0.971 351 D HN 0.135 nan 8.370 nan 0.000 0.453 352 V N 1.902 121.781 119.914 -0.059 0.000 2.317 352 V HA -0.280 3.839 4.120 -0.000 0.000 0.251 352 V C 2.567 178.627 176.094 -0.056 0.000 1.065 352 V CA 1.330 63.590 62.300 -0.066 0.000 1.049 352 V CB -0.470 31.329 31.823 -0.039 0.000 0.651 352 V HN 0.236 nan 8.190 nan 0.000 0.450 353 I N -0.440 120.070 120.570 -0.099 0.000 2.142 353 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 353 I C 2.457 178.566 176.117 -0.014 0.000 1.078 353 I CA 1.761 63.087 61.300 0.042 0.000 1.343 353 I CB -0.603 37.396 38.000 -0.002 0.000 1.046 353 I HN 0.266 nan 8.210 nan 0.000 0.405 354 K N 0.615 120.941 120.400 -0.123 0.000 2.360 354 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 354 K C 1.854 178.197 176.600 -0.429 0.000 1.046 354 K CA 1.105 57.257 56.287 -0.224 0.000 0.940 354 K CB -0.067 32.308 32.500 -0.208 0.000 0.748 354 K HN 0.423 nan 8.250 nan 0.000 0.465 355 I N 0.018 120.347 120.570 -0.403 0.000 2.364 355 I HA -0.119 4.051 4.170 -0.000 0.000 0.241 355 I C 2.440 178.427 176.117 -0.216 0.000 1.082 355 I CA 0.549 61.576 61.300 -0.455 0.000 1.401 355 I CB -0.455 37.368 38.000 -0.296 0.000 1.126 355 I HN 0.039 nan 8.210 nan 0.000 0.429 356 A N 0.875 123.676 122.820 -0.033 0.000 1.915 356 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 356 A C 2.181 179.718 177.584 -0.078 0.000 1.198 356 A CA 2.285 54.311 52.037 -0.017 0.000 0.647 356 A CB -1.009 18.002 19.000 0.019 0.000 0.825 356 A HN 0.561 nan 8.150 nan 0.000 0.456 357 Q N -1.125 118.627 119.800 -0.080 0.000 2.291 357 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 357 Q C 2.140 178.087 176.000 -0.090 0.000 0.976 357 Q CA 1.384 57.139 55.803 -0.080 0.000 0.875 357 Q CB -0.115 28.582 28.738 -0.068 0.000 0.927 357 Q HN 0.671 nan 8.270 nan 0.000 0.450 358 R N -0.418 119.993 120.500 -0.149 0.000 2.189 358 R HA 0.162 4.502 4.340 -0.000 0.000 0.203 358 R C 0.690 177.026 176.300 0.060 0.000 1.012 358 R CA 0.105 56.135 56.100 -0.117 0.000 1.015 358 R CB 0.208 30.226 30.300 -0.470 0.000 0.938 358 R HN 0.159 nan 8.270 nan 0.000 0.472 359 L N 0.000 121.257 121.223 0.056 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.901 54.840 0.102 0.000 0.813 359 L CB 0.000 42.111 42.059 0.086 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502