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 2d80_1_A DATA FIRST_RESID 21 DATA SEQUENCE TALPAFNVNP NSVSVSGLSS GGYMAAQLGV AYSDVFNVGF GVFAGGPYDc DATA SEQUENCE ARNQYYTScM YNGYPSITTP TANMKSWSGN QIASVANLGQ RKIYMWTGSS DATA SEQUENCE DTTVGPNVMN QLKAQLGNFD NSANVSYVTT TGAVHTFPTD FNGAGDNScS DATA SEQUENCE LSTSPYISNc NYDGAGAALK WIYGSLNARN TGTLSGSVLS FAQSGSYGAN DATA SEQUENCE GMDTTGYLYV PQScASGATV cSLHVALHGc LQSYSSIGSR FIQNTGYNKW DATA SEQUENCE ADTNNMIILY PQAIPDYTIH AIWNGGVLSN PNGcWDWVGW YGSNADQIGG DATA SEQUENCE VQMAAIVGQV KQIVSGFQ 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.772 174.700 0.120 0.000 1.109 21 T CA 0.000 62.138 62.100 0.064 0.000 1.349 21 T CB 0.000 68.909 68.868 0.068 0.000 0.612 22 A N 1.868 124.753 122.820 0.108 0.000 2.425 22 A HA 0.639 4.956 4.320 -0.006 0.000 0.249 22 A C 0.203 177.873 177.584 0.142 0.000 1.084 22 A CA -0.377 51.749 52.037 0.148 0.000 0.781 22 A CB 0.039 19.095 19.000 0.094 0.000 1.019 22 A HN 0.847 nan 8.150 nan 0.000 0.490 23 L N 4.656 125.973 121.223 0.156 0.000 2.500 23 L HA 0.335 4.672 4.340 -0.006 0.000 0.272 23 L C -2.127 174.672 176.870 -0.118 0.000 1.149 23 L CA -1.210 53.560 54.840 -0.116 0.000 0.897 23 L CB -0.078 41.621 42.059 -0.601 0.000 1.178 23 L HN 0.408 nan 8.230 nan 0.000 0.473 24 P HA 0.267 nan 4.420 nan 0.000 0.272 24 P C -1.270 175.765 177.300 -0.442 0.000 1.240 24 P CA -0.354 62.524 63.100 -0.370 0.000 0.791 24 P CB 0.640 31.945 31.700 -0.659 0.000 0.978 25 A N 1.486 124.031 122.820 -0.458 0.000 2.306 25 A HA 0.695 5.012 4.320 -0.006 0.000 0.314 25 A C -0.889 176.387 177.584 -0.514 0.000 1.164 25 A CA -0.175 51.683 52.037 -0.298 0.000 0.822 25 A CB -0.174 18.742 19.000 -0.140 0.000 1.130 25 A HN 0.384 nan 8.150 nan 0.000 0.496 26 F N 0.067 119.996 119.950 -0.035 0.000 2.611 26 F HA 0.389 4.913 4.527 -0.006 0.000 0.324 26 F C 0.595 176.412 175.800 0.028 0.000 1.061 26 F CA -0.965 57.025 58.000 -0.017 0.000 0.954 26 F CB 1.487 40.465 39.000 -0.037 0.000 1.301 26 F HN 0.533 nan 8.300 nan 0.000 0.482 27 N N 1.425 120.274 118.700 0.247 0.000 2.895 27 N HA 0.247 4.984 4.740 -0.006 0.000 0.277 27 N C -1.537 174.125 175.510 0.253 0.000 1.185 27 N CA 0.243 53.425 53.050 0.221 0.000 1.106 27 N CB -0.234 38.336 38.487 0.138 0.000 1.422 27 N HN 0.347 nan 8.380 nan 0.000 0.521 28 V N 2.536 122.598 119.914 0.246 0.000 2.540 28 V HA 0.282 4.399 4.120 -0.006 0.000 0.302 28 V C 0.207 176.268 176.094 -0.055 0.000 1.035 28 V CA -1.216 61.145 62.300 0.102 0.000 0.873 28 V CB 1.671 33.511 31.823 0.030 0.000 0.992 28 V HN 0.478 nan 8.190 nan 0.000 0.428 29 N N 6.853 125.410 118.700 -0.238 0.000 2.452 29 N HA 0.164 4.901 4.740 -0.006 0.000 0.266 29 N C -1.354 173.891 175.510 -0.441 0.000 1.175 29 N CA -1.526 51.091 53.050 -0.721 0.000 0.945 29 N CB 1.878 40.089 38.487 -0.461 0.000 1.063 29 N HN 0.362 nan 8.380 nan 0.000 0.472 30 P HA -0.119 nan 4.420 nan 0.000 0.225 30 P C 0.238 177.424 177.300 -0.191 0.000 1.148 30 P CA 0.973 63.918 63.100 -0.258 0.000 0.779 30 P CB 0.143 31.715 31.700 -0.213 0.000 0.780 31 N N -0.254 118.326 118.700 -0.201 0.000 2.383 31 N HA -0.037 4.700 4.740 -0.006 0.000 0.192 31 N C 0.678 176.161 175.510 -0.045 0.000 1.141 31 N CA 0.225 53.211 53.050 -0.107 0.000 0.851 31 N CB -0.817 37.613 38.487 -0.095 0.000 0.976 31 N HN 0.056 nan 8.380 nan 0.000 0.465 32 S N -1.497 114.185 115.700 -0.029 0.000 2.741 32 S HA 0.338 4.805 4.470 -0.006 0.000 0.247 32 S C -0.276 174.438 174.600 0.190 0.000 1.050 32 S CA -0.706 57.559 58.200 0.109 0.000 1.025 32 S CB -0.348 62.905 63.200 0.089 0.000 0.897 32 S HN -0.029 nan 8.310 nan 0.000 0.508 33 V N 2.923 122.885 119.914 0.081 0.000 2.481 33 V HA 0.820 4.937 4.120 -0.006 0.000 0.286 33 V C 0.269 176.481 176.094 0.195 0.000 1.042 33 V CA -0.107 62.246 62.300 0.087 0.000 0.928 33 V CB 1.300 33.041 31.823 -0.135 0.000 0.986 33 V HN 0.733 nan 8.190 nan 0.000 0.462 34 S N 3.296 119.201 115.700 0.342 0.000 2.671 34 S HA 0.875 5.342 4.470 -0.006 0.000 0.277 34 S C -1.093 173.717 174.600 0.350 0.000 1.165 34 S CA -0.771 57.681 58.200 0.420 0.000 0.822 34 S CB 2.032 65.422 63.200 0.317 0.000 1.150 34 S HN 0.959 nan 8.310 nan 0.000 0.479 35 V N 0.806 120.844 119.914 0.206 0.000 3.087 35 V HA 0.919 5.036 4.120 -0.006 0.000 0.306 35 V C -1.141 174.998 176.094 0.074 0.000 1.187 35 V CA 0.387 62.595 62.300 -0.154 0.000 0.999 35 V CB 1.897 33.494 31.823 -0.377 0.000 1.049 35 V HN 1.798 nan 8.190 nan 0.000 0.431 36 S N 3.363 119.080 115.700 0.028 0.000 2.638 36 S HA 1.042 5.509 4.470 -0.006 0.000 0.274 36 S C -0.426 174.381 174.600 0.345 0.000 1.157 36 S CA -0.155 58.284 58.200 0.397 0.000 0.826 36 S CB 1.688 65.390 63.200 0.836 0.000 1.139 36 S HN 2.207 nan 8.310 nan 0.000 0.474 37 G N -0.499 108.621 108.800 0.533 0.000 2.506 37 G HA2 0.518 4.475 3.960 -0.006 0.000 0.292 37 G HA3 0.518 4.475 3.960 -0.006 0.000 0.292 37 G C -2.333 172.940 174.900 0.622 0.000 1.425 37 G CA -0.643 44.749 45.100 0.488 0.000 0.788 37 G HN 1.042 nan 8.290 nan 0.000 0.490 38 L N 0.847 122.402 121.223 0.554 0.000 2.331 38 L HA 0.781 5.117 4.340 -0.006 0.000 0.275 38 L C 1.195 178.283 176.870 0.363 0.000 1.022 38 L CA 1.460 56.613 54.840 0.522 0.000 0.812 38 L CB 1.435 43.855 42.059 0.601 0.000 1.257 38 L HN 1.879 nan 8.230 nan 0.000 0.435 39 S N 2.070 117.978 115.700 0.346 0.000 4.064 39 S HA -0.310 4.157 4.470 -0.006 0.000 0.625 39 S C 1.356 176.077 174.600 0.202 0.000 2.010 39 S CA 2.099 60.493 58.200 0.324 0.000 4.186 39 S CB -1.899 61.528 63.200 0.378 0.000 0.211 39 S HN 1.755 nan 8.310 nan 0.000 0.605 40 S N 1.409 117.217 115.700 0.180 0.000 2.442 40 S HA 0.124 4.591 4.470 -0.006 0.000 0.236 40 S C 2.052 176.835 174.600 0.305 0.000 1.007 40 S CA 1.629 59.912 58.200 0.138 0.000 0.965 40 S CB -1.280 62.116 63.200 0.328 0.000 0.773 40 S HN 1.581 nan 8.310 nan 0.000 0.504 41 G N 1.219 110.212 108.800 0.323 0.000 2.448 41 G HA2 0.200 4.157 3.960 -0.006 0.000 0.218 41 G HA3 0.200 4.157 3.960 -0.006 0.000 0.218 41 G C 1.325 176.272 174.900 0.078 0.000 1.135 41 G CA 0.430 45.598 45.100 0.114 0.000 0.784 41 G HN 0.617 nan 8.290 nan 0.000 0.543 42 G N 0.090 108.992 108.800 0.169 0.000 2.404 42 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.215 42 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.215 42 G C 1.542 176.447 174.900 0.008 0.000 1.174 42 G CA 0.785 45.960 45.100 0.125 0.000 0.780 42 G HN 0.375 nan 8.290 nan 0.000 0.537 43 Y N -0.244 120.015 120.300 -0.069 0.000 2.114 43 Y HA -0.183 4.364 4.550 -0.006 0.000 0.282 43 Y C 2.871 178.765 175.900 -0.010 0.000 1.165 43 Y CA 2.062 60.112 58.100 -0.083 0.000 1.148 43 Y CB -0.333 37.974 38.460 -0.255 0.000 0.972 43 Y HN 0.233 nan 8.280 nan 0.000 0.504 44 M N -0.050 119.637 119.600 0.145 0.000 2.175 44 M HA -0.082 4.395 4.480 -0.006 0.000 0.264 44 M C 2.210 178.417 176.300 -0.155 0.000 1.063 44 M CA 1.805 57.113 55.300 0.013 0.000 1.119 44 M CB -0.740 31.794 32.600 -0.111 0.000 1.377 44 M HN 0.162 nan 8.290 nan 0.000 0.415 45 A N -0.162 122.557 122.820 -0.170 0.000 1.908 45 A HA -0.040 4.277 4.320 -0.006 0.000 0.218 45 A C 2.375 179.711 177.584 -0.412 0.000 1.181 45 A CA 2.273 54.165 52.037 -0.242 0.000 0.627 45 A CB -1.446 17.546 19.000 -0.014 0.000 0.818 45 A HN 0.645 nan 8.150 nan 0.000 0.445 46 A N -1.003 121.643 122.820 -0.290 0.000 1.929 46 A HA -0.148 4.168 4.320 -0.006 0.000 0.216 46 A C 2.110 179.515 177.584 -0.298 0.000 1.176 46 A CA 1.488 53.230 52.037 -0.493 0.000 0.628 46 A CB -0.506 18.459 19.000 -0.059 0.000 0.816 46 A HN 0.656 nan 8.150 nan 0.000 0.444 47 Q N -0.366 119.428 119.800 -0.009 0.000 2.050 47 Q HA -0.127 4.210 4.340 -0.006 0.000 0.202 47 Q C 2.075 178.105 176.000 0.049 0.000 0.980 47 Q CA 1.539 57.462 55.803 0.200 0.000 0.840 47 Q CB -0.353 28.517 28.738 0.221 0.000 0.898 47 Q HN 0.671 nan 8.270 nan 0.000 0.424 48 L N -0.254 120.871 121.223 -0.163 0.000 2.017 48 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 48 L C 2.450 179.137 176.870 -0.304 0.000 1.073 48 L CA 1.217 55.903 54.840 -0.257 0.000 0.745 48 L CB -0.819 40.769 42.059 -0.787 0.000 0.894 48 L HN 0.341 nan 8.230 nan 0.000 0.432 49 G N -0.756 107.656 108.800 -0.648 0.000 2.450 49 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.220 49 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.220 49 G C 1.506 176.195 174.900 -0.351 0.000 1.130 49 G CA 1.020 45.707 45.100 -0.687 0.000 0.760 49 G HN 0.205 nan 8.290 nan 0.000 0.557 50 V N 0.911 120.597 119.914 -0.381 0.000 2.341 50 V HA 0.113 4.230 4.120 -0.006 0.000 0.240 50 V C 3.217 179.187 176.094 -0.208 0.000 1.035 50 V CA 1.652 63.750 62.300 -0.336 0.000 1.033 50 V CB -0.672 30.739 31.823 -0.688 0.000 0.678 50 V HN 0.415 nan 8.190 nan 0.000 0.464 51 A N -0.930 121.833 122.820 -0.095 0.000 1.902 51 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 51 A C 1.481 178.936 177.584 -0.214 0.000 1.181 51 A CA 1.687 53.668 52.037 -0.093 0.000 0.623 51 A CB -0.582 18.450 19.000 0.053 0.000 0.818 51 A HN 0.633 nan 8.150 nan 0.000 0.443 52 Y N 0.438 120.787 120.300 0.081 0.000 2.724 52 Y HA 0.223 4.770 4.550 -0.005 0.000 0.370 52 Y C 1.813 177.837 175.900 0.207 0.000 0.978 52 Y CA -0.072 58.126 58.100 0.163 0.000 1.443 52 Y CB 0.074 38.709 38.460 0.293 0.000 1.386 52 Y HN 0.387 nan 8.280 nan 0.000 0.557 53 S N -1.407 114.402 115.700 0.180 0.000 2.442 53 S HA -0.214 4.253 4.470 -0.006 0.000 0.236 53 S C 1.613 176.305 174.600 0.153 0.000 1.007 53 S CA 1.489 59.791 58.200 0.171 0.000 0.965 53 S CB -0.137 63.112 63.200 0.083 0.000 0.773 53 S HN 0.677 nan 8.310 nan 0.000 0.504 54 D N 1.631 122.101 120.400 0.117 0.000 2.183 54 D HA -0.061 4.575 4.640 -0.006 0.000 0.203 54 D C 1.893 178.217 176.300 0.041 0.000 0.969 54 D CA 0.856 54.899 54.000 0.070 0.000 0.842 54 D CB -0.501 40.329 40.800 0.051 0.000 0.957 54 D HN 0.473 nan 8.370 nan 0.000 0.484 55 V N -0.199 119.745 119.914 0.050 0.000 2.379 55 V HA -0.027 4.090 4.120 -0.006 0.000 0.243 55 V C 0.854 176.723 176.094 -0.376 0.000 1.035 55 V CA 0.685 62.871 62.300 -0.189 0.000 1.035 55 V CB -0.625 31.014 31.823 -0.306 0.000 0.673 55 V HN -0.014 nan 8.190 nan 0.000 0.457 56 F N 2.695 122.682 119.950 0.061 0.000 2.541 56 F HA 0.275 4.799 4.527 -0.005 0.000 0.351 56 F C 1.027 176.873 175.800 0.075 0.000 1.209 56 F CA -0.708 57.328 58.000 0.061 0.000 1.277 56 F CB -0.611 38.429 39.000 0.067 0.000 1.632 56 F HN 0.257 nan 8.300 nan 0.000 0.619 57 N N -0.997 117.766 118.700 0.105 0.000 2.336 57 N HA -0.005 4.731 4.740 -0.006 0.000 0.189 57 N C 0.989 176.527 175.510 0.047 0.000 1.113 57 N CA 0.242 53.336 53.050 0.073 0.000 0.858 57 N CB -0.147 38.350 38.487 0.017 0.000 0.970 57 N HN 0.306 nan 8.380 nan 0.000 0.471 58 V N -1.238 118.697 119.914 0.035 0.000 2.492 58 V HA 0.490 4.607 4.120 -0.006 0.000 0.241 58 V C 1.293 177.360 176.094 -0.045 0.000 1.041 58 V CA 1.171 63.432 62.300 -0.065 0.000 1.057 58 V CB -0.458 31.223 31.823 -0.237 0.000 0.711 58 V HN 0.604 nan 8.190 nan 0.000 0.468 59 G N -0.056 108.782 108.800 0.063 0.000 2.351 59 G HA2 0.393 4.350 3.960 -0.006 0.000 0.279 59 G HA3 0.393 4.350 3.960 -0.006 0.000 0.279 59 G C -1.680 173.396 174.900 0.293 0.000 1.297 59 G CA -0.172 44.997 45.100 0.115 0.000 0.886 59 G HN 0.486 nan 8.290 nan 0.000 0.493 60 F N -1.850 118.166 119.950 0.110 0.000 2.711 60 F HA 0.902 5.425 4.527 -0.006 0.000 0.313 60 F C 0.013 175.921 175.800 0.180 0.000 1.141 60 F CA -0.899 57.178 58.000 0.128 0.000 0.941 60 F CB 1.433 40.449 39.000 0.028 0.000 1.349 60 F HN 1.175 nan 8.300 nan 0.000 0.464 61 G N 0.302 109.356 108.800 0.423 0.000 2.617 61 G HA2 0.607 4.563 3.960 -0.006 0.000 0.306 61 G HA3 0.607 4.563 3.960 -0.006 0.000 0.306 61 G C -2.329 172.769 174.900 0.331 0.000 1.360 61 G CA -1.108 44.196 45.100 0.339 0.000 0.983 61 G HN 0.708 nan 8.290 nan 0.000 0.496 62 V N 2.334 122.320 119.914 0.120 0.000 2.349 62 V HA 0.381 4.497 4.120 -0.006 0.000 0.284 62 V C -1.055 175.042 176.094 0.006 0.000 1.014 62 V CA -0.684 61.681 62.300 0.108 0.000 0.826 62 V CB 0.818 32.652 31.823 0.018 0.000 1.009 62 V HN 0.592 nan 8.190 nan 0.000 0.431 63 F N 3.157 123.274 119.950 0.279 0.000 2.390 63 F HA 0.605 5.129 4.527 -0.005 0.000 0.361 63 F C 1.011 176.976 175.800 0.275 0.000 1.124 63 F CA -0.064 58.152 58.000 0.360 0.000 1.149 63 F CB 1.244 40.423 39.000 0.298 0.000 1.160 63 F HN 0.737 nan 8.300 nan 0.000 0.501 64 A N 2.434 125.454 122.820 0.333 0.000 2.519 64 A HA 0.008 4.325 4.320 -0.006 0.000 0.297 64 A C 0.733 178.376 177.584 0.098 0.000 1.472 64 A CA 0.794 52.959 52.037 0.212 0.000 0.739 64 A CB -1.793 17.439 19.000 0.388 0.000 1.096 64 A HN 1.142 nan 8.150 nan 0.000 0.414 65 G N -1.292 107.425 108.800 -0.140 0.000 3.135 65 G HA2 0.985 4.941 3.960 -0.006 0.000 0.159 65 G HA3 0.985 4.941 3.960 -0.006 0.000 0.159 65 G C 0.320 174.703 174.900 -0.861 0.000 1.244 65 G CA -0.115 44.651 45.100 -0.555 0.000 0.965 65 G HN 1.895 nan 8.290 nan 0.000 0.599 66 G N -1.709 106.189 108.800 -1.503 0.000 2.645 66 G HA2 0.611 4.567 3.960 -0.006 0.000 0.292 66 G HA3 0.611 4.567 3.960 -0.006 0.000 0.292 66 G C -3.293 171.363 174.900 -0.406 0.000 1.415 66 G CA -1.011 43.555 45.100 -0.890 0.000 0.785 66 G HN 0.449 nan 8.290 nan 0.000 0.483 67 P HA 0.047 nan 4.420 nan 0.000 0.263 67 P C -0.605 176.829 177.300 0.224 0.000 1.175 67 P CA 0.147 63.314 63.100 0.112 0.000 0.761 67 P CB 0.142 31.921 31.700 0.131 0.000 0.794 68 Y N 3.491 123.846 120.300 0.091 0.000 2.721 68 Y HA -0.088 4.458 4.550 -0.006 0.000 0.329 68 Y C 1.188 177.158 175.900 0.117 0.000 1.211 68 Y CA 1.058 59.221 58.100 0.106 0.000 1.512 68 Y CB -0.417 38.048 38.460 0.008 0.000 1.249 68 Y HN 0.573 nan 8.280 nan 0.000 0.549 69 D N 2.301 122.398 120.400 -0.504 0.000 3.041 69 D HA -0.296 4.341 4.640 -0.006 0.000 0.220 69 D C 1.151 177.392 176.300 -0.098 0.000 1.157 69 D CA 1.097 54.846 54.000 -0.418 0.000 0.876 69 D CB -1.363 39.140 40.800 -0.495 0.000 1.107 69 D HN 0.743 nan 8.370 nan 0.000 0.422 70 c N 0.039 118.715 118.600 0.127 0.000 2.398 70 c HA 0.030 4.596 4.570 -0.006 0.000 0.276 70 c C 2.501 176.681 174.090 0.151 0.000 1.222 70 c CA 1.778 58.229 56.329 0.203 0.000 1.746 70 c CB -1.268 41.492 42.510 0.416 0.000 2.039 70 c HN 0.637 nan 8.230 nan 0.000 0.470 71 A N -0.756 122.173 122.820 0.181 0.000 2.337 71 A HA 0.199 4.516 4.320 -0.006 0.000 0.227 71 A C 2.089 179.772 177.584 0.164 0.000 1.259 71 A CA 0.171 52.267 52.037 0.098 0.000 0.870 71 A CB -0.597 18.292 19.000 -0.185 0.000 0.927 71 A HN 0.721 nan 8.150 nan 0.000 0.497 72 R N 0.001 120.493 120.500 -0.013 0.000 2.093 72 R HA -0.015 4.322 4.340 -0.006 0.000 0.224 72 R C 0.312 176.569 176.300 -0.072 0.000 1.101 72 R CA 1.714 57.674 56.100 -0.233 0.000 0.979 72 R CB -0.014 29.831 30.300 -0.758 0.000 0.877 72 R HN 0.532 nan 8.270 nan 0.000 0.441 73 N N -0.087 118.587 118.700 -0.044 0.000 2.197 73 N HA 0.032 4.769 4.740 -0.006 0.000 0.228 73 N C -1.246 174.287 175.510 0.038 0.000 1.212 73 N CA -0.310 52.738 53.050 -0.003 0.000 0.883 73 N CB 1.173 39.642 38.487 -0.030 0.000 1.107 73 N HN 0.261 nan 8.380 nan 0.000 0.519 74 Q N -0.854 118.984 119.800 0.064 0.000 2.416 74 Q HA 0.265 4.602 4.340 -0.006 0.000 0.281 74 Q C -1.430 174.649 176.000 0.133 0.000 1.067 74 Q CA -0.900 54.962 55.803 0.099 0.000 0.809 74 Q CB 1.185 29.976 28.738 0.088 0.000 1.418 74 Q HN 0.039 nan 8.270 nan 0.000 0.411 75 Y N 1.954 122.258 120.300 0.007 0.000 2.457 75 Y HA -0.030 4.516 4.550 -0.006 0.000 0.341 75 Y C 1.038 176.916 175.900 -0.037 0.000 1.240 75 Y CA 0.234 58.321 58.100 -0.023 0.000 1.437 75 Y CB 0.571 38.993 38.460 -0.065 0.000 1.328 75 Y HN 0.775 nan 8.280 nan 0.000 0.588 76 Y N 0.402 120.265 120.300 -0.728 0.000 2.333 76 Y HA -0.105 4.442 4.550 -0.005 0.000 0.290 76 Y C 1.892 177.724 175.900 -0.114 0.000 1.144 76 Y CA 1.358 59.152 58.100 -0.511 0.000 1.228 76 Y CB -1.422 36.492 38.460 -0.911 0.000 0.985 76 Y HN 0.541 nan 8.280 nan 0.000 0.542 77 T N -3.341 110.763 114.554 -0.751 0.000 3.035 77 T HA -0.056 4.291 4.350 -0.006 0.000 0.268 77 T C 1.684 176.421 174.700 0.062 0.000 1.109 77 T CA 1.020 62.969 62.100 -0.251 0.000 1.119 77 T CB -0.638 68.161 68.868 -0.114 0.000 0.900 77 T HN 0.361 nan 8.240 nan 0.000 0.503 78 S N 0.128 115.866 115.700 0.064 0.000 2.522 78 S HA 0.079 4.545 4.470 -0.006 0.000 0.227 78 S C 1.381 176.056 174.600 0.124 0.000 0.986 78 S CA 0.128 58.397 58.200 0.115 0.000 0.929 78 S CB -0.366 62.907 63.200 0.122 0.000 0.769 78 S HN 0.661 nan 8.310 nan 0.000 0.529 79 c N 1.584 120.280 118.600 0.160 0.000 2.589 79 c HA 0.544 5.111 4.570 -0.006 0.000 0.307 79 c C 0.515 174.692 174.090 0.145 0.000 1.328 79 c CA -0.465 56.002 56.329 0.229 0.000 1.742 79 c CB -1.714 41.059 42.510 0.438 0.000 2.037 79 c HN 0.468 nan 8.230 nan 0.000 0.592 80 M N -2.350 117.257 119.600 0.011 0.000 3.079 80 M HA 0.332 4.809 4.480 -0.006 0.000 0.277 80 M C -0.511 175.671 176.300 -0.196 0.000 1.317 80 M CA -0.602 54.548 55.300 -0.251 0.000 0.793 80 M CB 1.018 33.233 32.600 -0.642 0.000 1.690 80 M HN 0.152 nan 8.290 nan 0.000 0.451 81 Y N -0.079 120.231 120.300 0.017 0.000 3.721 81 Y HA -0.280 4.266 4.550 -0.006 0.000 0.218 81 Y C 0.568 176.453 175.900 -0.025 0.000 1.188 81 Y CA 0.643 58.746 58.100 0.004 0.000 1.607 81 Y CB -2.086 36.387 38.460 0.023 0.000 1.496 81 Y HN 0.869 nan 8.280 nan 0.000 0.626 82 N N -0.657 118.040 118.700 -0.005 0.000 2.735 82 N HA -0.153 4.583 4.740 -0.006 0.000 0.248 82 N C 0.472 175.868 175.510 -0.190 0.000 1.083 82 N CA 1.072 54.063 53.050 -0.099 0.000 0.703 82 N CB -0.820 37.630 38.487 -0.062 0.000 1.005 82 N HN 0.817 nan 8.380 nan 0.000 0.550 83 G N -1.191 107.544 108.800 -0.109 0.000 2.535 83 G HA2 0.440 4.396 3.960 -0.006 0.000 0.282 83 G HA3 0.440 4.396 3.960 -0.006 0.000 0.282 83 G C -0.669 174.073 174.900 -0.262 0.000 1.350 83 G CA -0.420 44.630 45.100 -0.083 0.000 1.039 83 G HN 0.248 nan 8.290 nan 0.000 0.509 84 Y N 1.343 121.675 120.300 0.053 0.000 2.919 84 Y HA 0.313 4.861 4.550 -0.003 0.000 0.341 84 Y C -1.692 174.237 175.900 0.048 0.000 1.045 84 Y CA -2.041 56.084 58.100 0.042 0.000 1.218 84 Y CB 0.830 39.309 38.460 0.031 0.000 1.137 84 Y HN 0.258 nan 8.280 nan 0.000 0.577 85 P HA 0.015 nan 4.420 nan 0.000 0.268 85 P C 0.178 177.547 177.300 0.115 0.000 1.205 85 P CA 0.022 63.199 63.100 0.128 0.000 0.771 85 P CB 1.677 33.453 31.700 0.126 0.000 0.858 86 S N 1.750 117.507 115.700 0.095 0.000 2.565 86 S HA 0.249 4.715 4.470 -0.006 0.000 0.276 86 S C 1.106 175.742 174.600 0.061 0.000 1.326 86 S CA -0.724 57.518 58.200 0.070 0.000 1.045 86 S CB -0.446 62.784 63.200 0.051 0.000 0.918 86 S HN 0.460 nan 8.310 nan 0.000 0.505 87 I N 1.765 122.366 120.570 0.052 0.000 4.009 87 I HA 0.260 4.427 4.170 -0.006 0.000 0.331 87 I C 1.199 177.334 176.117 0.031 0.000 1.462 87 I CA -0.454 60.876 61.300 0.050 0.000 1.117 87 I CB -0.226 37.813 38.000 0.065 0.000 1.091 87 I HN 0.457 nan 8.210 nan 0.000 0.410 88 T N 1.615 116.179 114.554 0.016 0.000 2.595 88 T HA -0.158 4.189 4.350 -0.006 0.000 0.264 88 T C 1.806 176.492 174.700 -0.022 0.000 1.058 88 T CA 2.781 64.880 62.100 -0.001 0.000 1.166 88 T CB -0.370 68.496 68.868 -0.004 0.000 0.863 88 T HN 0.449 nan 8.240 nan 0.000 0.415 89 T N 2.163 116.696 114.554 -0.037 0.000 2.812 89 T HA -0.021 4.326 4.350 -0.006 0.000 0.264 89 T C -0.628 173.996 174.700 -0.126 0.000 1.042 89 T CA 0.990 63.042 62.100 -0.080 0.000 1.140 89 T CB -1.160 67.663 68.868 -0.074 0.000 0.870 89 T HN 0.321 nan 8.240 nan 0.000 0.445 90 P HA -0.061 nan 4.420 nan 0.000 0.215 90 P C 1.575 178.844 177.300 -0.053 0.000 1.153 90 P CA 1.271 64.319 63.100 -0.085 0.000 0.853 90 P CB -0.223 31.477 31.700 0.000 0.000 0.788 91 T N -0.802 113.761 114.554 0.015 0.000 2.777 91 T HA -0.085 4.262 4.350 -0.006 0.000 0.266 91 T C 1.904 176.626 174.700 0.037 0.000 1.040 91 T CA 1.490 63.656 62.100 0.110 0.000 1.141 91 T CB -0.959 67.995 68.868 0.143 0.000 0.868 91 T HN 0.026 nan 8.240 nan 0.000 0.444 92 A N 2.556 125.342 122.820 -0.057 0.000 1.908 92 A HA -0.190 4.126 4.320 -0.006 0.000 0.218 92 A C 2.247 179.668 177.584 -0.272 0.000 1.181 92 A CA 1.599 53.568 52.037 -0.112 0.000 0.627 92 A CB -0.662 18.273 19.000 -0.108 0.000 0.818 92 A HN 0.379 nan 8.150 nan 0.000 0.445 93 N N -0.325 118.086 118.700 -0.482 0.000 2.166 93 N HA -0.120 4.617 4.740 -0.006 0.000 0.186 93 N C 1.758 176.655 175.510 -1.021 0.000 1.019 93 N CA 1.679 54.056 53.050 -1.122 0.000 0.856 93 N CB -0.468 37.036 38.487 -1.639 0.000 0.993 93 N HN 0.580 nan 8.380 nan 0.000 0.426 94 M N 0.953 120.258 119.600 -0.492 0.000 2.080 94 M HA -0.151 4.326 4.480 -0.006 0.000 0.260 94 M C 1.909 178.102 176.300 -0.178 0.000 1.068 94 M CA 1.529 56.626 55.300 -0.339 0.000 1.109 94 M CB -0.241 32.053 32.600 -0.510 0.000 1.342 94 M HN 0.059 nan 8.290 nan 0.000 0.405 95 K N -0.424 119.952 120.400 -0.040 0.000 2.026 95 K HA -0.145 4.172 4.320 -0.006 0.000 0.208 95 K C 2.281 178.876 176.600 -0.007 0.000 1.048 95 K CA 1.766 58.089 56.287 0.060 0.000 0.929 95 K CB -0.393 32.151 32.500 0.073 0.000 0.713 95 K HN 0.208 nan 8.250 nan 0.000 0.439 96 S N -0.093 115.543 115.700 -0.107 0.000 2.368 96 S HA -0.117 4.350 4.470 -0.006 0.000 0.224 96 S C 1.355 176.036 174.600 0.135 0.000 1.029 96 S CA 0.756 58.934 58.200 -0.037 0.000 0.988 96 S CB -0.125 63.002 63.200 -0.122 0.000 0.838 96 S HN 0.387 nan 8.310 nan 0.000 0.462 97 W N 2.126 123.423 121.300 -0.006 0.000 2.905 97 W HA 0.455 5.113 4.660 -0.004 0.000 0.251 97 W C 1.254 177.748 176.519 -0.041 0.000 1.305 97 W CA -0.687 56.645 57.345 -0.021 0.000 1.465 97 W CB -1.738 27.712 29.460 -0.017 0.000 1.122 97 W HN 0.240 nan 8.180 nan 0.000 0.659 98 S N 0.704 116.491 115.700 0.144 0.000 2.629 98 S HA 0.298 4.764 4.470 -0.006 0.000 0.302 98 S C 1.410 176.045 174.600 0.058 0.000 1.244 98 S CA 1.497 59.735 58.200 0.064 0.000 1.098 98 S CB -0.111 63.116 63.200 0.046 0.000 0.858 98 S HN 0.654 nan 8.310 nan 0.000 0.502 99 G N 3.969 112.787 108.800 0.030 0.000 2.175 99 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.244 99 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.244 99 G C 0.396 175.303 174.900 0.013 0.000 0.982 99 G CA 0.593 45.704 45.100 0.018 0.000 0.641 99 G HN 0.753 nan 8.290 nan 0.000 0.527 100 N N -1.391 117.323 118.700 0.023 0.000 3.327 100 N HA 0.086 4.823 4.740 -0.006 0.000 0.196 100 N C 1.706 177.188 175.510 -0.046 0.000 1.296 100 N CA 0.338 53.388 53.050 0.000 0.000 1.122 100 N CB 0.130 38.633 38.487 0.027 0.000 1.279 100 N HN 0.115 nan 8.380 nan 0.000 0.559 101 Q N 0.879 120.639 119.800 -0.066 0.000 2.369 101 Q HA 0.189 4.526 4.340 -0.006 0.000 0.206 101 Q C 0.161 176.090 176.000 -0.118 0.000 0.963 101 Q CA 0.829 56.524 55.803 -0.180 0.000 0.894 101 Q CB -0.055 28.388 28.738 -0.491 0.000 0.965 101 Q HN 0.524 nan 8.270 nan 0.000 0.475 102 I N -5.123 115.430 120.570 -0.029 0.000 2.969 102 I HA 0.777 4.944 4.170 -0.006 0.000 0.307 102 I C -0.814 175.254 176.117 -0.082 0.000 1.149 102 I CA -1.959 59.296 61.300 -0.076 0.000 1.008 102 I CB 1.542 39.527 38.000 -0.025 0.000 1.232 102 I HN -0.217 nan 8.210 nan 0.000 0.435 103 A N 2.580 125.328 122.820 -0.118 0.000 2.492 103 A HA 0.255 4.572 4.320 -0.006 0.000 0.236 103 A C 0.586 178.144 177.584 -0.043 0.000 1.078 103 A CA 0.207 52.203 52.037 -0.069 0.000 0.773 103 A CB 0.096 19.066 19.000 -0.049 0.000 1.023 103 A HN 0.877 nan 8.150 nan 0.000 0.504 104 S N 0.013 115.704 115.700 -0.015 0.000 2.626 104 S HA 0.077 4.543 4.470 -0.006 0.000 0.303 104 S C 1.318 175.916 174.600 -0.004 0.000 1.256 104 S CA 0.046 58.247 58.200 0.001 0.000 1.069 104 S CB -0.172 63.037 63.200 0.015 0.000 0.807 104 S HN 1.717 nan 8.310 nan 0.000 0.500 105 V N 3.992 123.902 119.914 -0.006 0.000 3.078 105 V HA 0.034 4.151 4.120 -0.006 0.000 0.265 105 V C 2.227 178.370 176.094 0.081 0.000 1.122 105 V CA 1.542 63.834 62.300 -0.014 0.000 1.141 105 V CB -1.756 30.054 31.823 -0.020 0.000 0.735 105 V HN 0.910 nan 8.190 nan 0.000 0.498 106 A N 1.513 124.376 122.820 0.072 0.000 1.940 106 A HA -0.253 4.063 4.320 -0.006 0.000 0.219 106 A C 2.066 179.688 177.584 0.062 0.000 1.176 106 A CA 2.269 54.349 52.037 0.072 0.000 0.631 106 A CB -1.098 17.932 19.000 0.049 0.000 0.814 106 A HN 0.710 nan 8.150 nan 0.000 0.446 107 N N -0.054 118.675 118.700 0.049 0.000 2.132 107 N HA -0.169 4.567 4.740 -0.006 0.000 0.191 107 N C 1.482 177.034 175.510 0.070 0.000 1.015 107 N CA 1.391 54.471 53.050 0.051 0.000 0.864 107 N CB -0.373 38.142 38.487 0.047 0.000 1.006 107 N HN 0.478 nan 8.380 nan 0.000 0.430 108 L N 0.263 121.535 121.223 0.082 0.000 2.275 108 L HA -0.052 4.285 4.340 -0.006 0.000 0.215 108 L C 2.478 179.411 176.870 0.106 0.000 1.119 108 L CA 0.603 55.511 54.840 0.113 0.000 0.790 108 L CB -0.547 41.581 42.059 0.115 0.000 0.919 108 L HN 0.268 nan 8.230 nan 0.000 0.443 109 G N -1.077 107.780 108.800 0.095 0.000 2.509 109 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.218 109 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.218 109 G C 1.196 176.122 174.900 0.044 0.000 1.124 109 G CA 0.194 45.336 45.100 0.071 0.000 0.776 109 G HN 0.294 nan 8.290 nan 0.000 0.547 110 Q N 0.317 120.142 119.800 0.041 0.000 2.211 110 Q HA 0.256 4.593 4.340 -0.006 0.000 0.301 110 Q C -0.137 175.871 176.000 0.014 0.000 0.884 110 Q CA -0.040 55.774 55.803 0.019 0.000 1.115 110 Q CB 0.888 29.637 28.738 0.018 0.000 1.217 110 Q HN 0.234 nan 8.270 nan 0.000 0.451 111 R N 0.698 121.210 120.500 0.020 0.000 2.621 111 R HA 0.418 4.755 4.340 -0.006 0.000 0.292 111 R C -0.201 176.080 176.300 -0.032 0.000 0.969 111 R CA -0.824 55.281 56.100 0.009 0.000 0.887 111 R CB 1.639 31.982 30.300 0.071 0.000 1.180 111 R HN -0.131 nan 8.270 nan 0.000 0.450 112 K N 3.247 123.602 120.400 -0.074 0.000 2.312 112 K HA 0.410 4.727 4.320 -0.006 0.000 0.287 112 K C 0.197 176.797 176.600 0.001 0.000 1.062 112 K CA -0.131 56.124 56.287 -0.052 0.000 0.934 112 K CB 0.758 33.113 32.500 -0.242 0.000 1.027 112 K HN 0.520 nan 8.250 nan 0.000 0.478 113 I N 3.748 124.388 120.570 0.117 0.000 2.410 113 I HA 0.189 4.355 4.170 -0.006 0.000 0.286 113 I C -0.665 175.412 176.117 -0.067 0.000 1.009 113 I CA -1.196 59.970 61.300 -0.223 0.000 1.111 113 I CB 1.118 38.827 38.000 -0.486 0.000 1.262 113 I HN 0.452 nan 8.210 nan 0.000 0.443 114 Y N 7.718 127.895 120.300 -0.206 0.000 2.342 114 Y HA 0.708 5.255 4.550 -0.005 0.000 0.334 114 Y C -0.783 174.925 175.900 -0.321 0.000 1.067 114 Y CA -0.622 57.282 58.100 -0.326 0.000 1.128 114 Y CB 1.369 39.725 38.460 -0.173 0.000 1.200 114 Y HN 0.479 nan 8.280 nan 0.000 0.464 115 M N 5.888 124.844 119.600 -1.073 0.000 2.457 115 M HA 0.293 4.769 4.480 -0.006 0.000 0.300 115 M C -1.871 173.963 176.300 -0.777 0.000 1.141 115 M CA -0.497 54.335 55.300 -0.779 0.000 0.901 115 M CB 2.653 34.888 32.600 -0.608 0.000 1.687 115 M HN 0.837 nan 8.290 nan 0.000 0.449 116 W N 1.511 122.437 121.300 -0.624 0.000 3.256 116 W HA 0.708 5.365 4.660 -0.005 0.000 0.324 116 W C -1.666 174.821 176.519 -0.054 0.000 1.196 116 W CA -0.199 56.959 57.345 -0.310 0.000 1.206 116 W CB 1.907 31.228 29.460 -0.232 0.000 1.385 116 W HN 0.600 nan 8.180 nan 0.000 0.522 117 T N 3.026 116.907 114.554 -1.121 0.000 2.900 117 T HA 0.608 4.955 4.350 -0.006 0.000 0.303 117 T C -0.404 173.226 174.700 -1.782 0.000 1.142 117 T CA -0.195 61.162 62.100 -1.238 0.000 1.007 117 T CB 0.930 69.535 68.868 -0.438 0.000 1.156 117 T HN 0.829 nan 8.240 nan 0.000 0.490 118 G N 1.140 109.155 108.800 -1.309 0.000 2.444 118 G HA2 0.404 4.361 3.960 -0.006 0.000 0.268 118 G HA3 0.404 4.361 3.960 -0.006 0.000 0.268 118 G C 1.233 175.934 174.900 -0.331 0.000 1.203 118 G CA 0.122 44.880 45.100 -0.568 0.000 0.835 118 G HN 0.962 nan 8.290 nan 0.000 0.543 119 S N 0.269 115.833 115.700 -0.228 0.000 2.474 119 S HA -0.048 4.418 4.470 -0.006 0.000 0.235 119 S C 1.635 176.181 174.600 -0.089 0.000 0.997 119 S CA 1.118 59.220 58.200 -0.163 0.000 0.949 119 S CB 0.153 63.271 63.200 -0.137 0.000 0.766 119 S HN 0.295 nan 8.310 nan 0.000 0.517 120 S N 1.431 117.101 115.700 -0.050 0.000 2.575 120 S HA 0.224 4.691 4.470 -0.006 0.000 0.237 120 S C -0.161 174.460 174.600 0.036 0.000 0.975 120 S CA -0.510 57.691 58.200 0.001 0.000 0.960 120 S CB -0.070 63.145 63.200 0.024 0.000 0.822 120 S HN 0.544 nan 8.310 nan 0.000 0.472 121 D N 3.030 123.442 120.400 0.019 0.000 2.358 121 D HA 0.070 4.706 4.640 -0.006 0.000 0.258 121 D C 0.842 177.177 176.300 0.058 0.000 1.223 121 D CA 0.441 54.489 54.000 0.080 0.000 0.886 121 D CB 0.960 41.802 40.800 0.070 0.000 1.120 121 D HN 0.266 nan 8.370 nan 0.000 0.482 122 T N -0.362 114.248 114.554 0.093 0.000 3.182 122 T HA 0.137 4.484 4.350 -0.006 0.000 0.277 122 T C 1.166 175.941 174.700 0.125 0.000 1.013 122 T CA -0.289 61.868 62.100 0.095 0.000 0.900 122 T CB 0.305 69.240 68.868 0.111 0.000 1.098 122 T HN 0.216 nan 8.240 nan 0.000 0.543 123 T N 0.885 115.452 114.554 0.022 0.000 3.004 123 T HA 0.218 4.565 4.350 -0.006 0.000 0.243 123 T C 1.720 176.203 174.700 -0.361 0.000 1.020 123 T CA 0.517 62.528 62.100 -0.149 0.000 1.145 123 T CB 0.095 68.738 68.868 -0.375 0.000 0.876 123 T HN 0.218 nan 8.240 nan 0.000 0.449 124 V N -0.208 119.532 119.914 -0.289 0.000 2.988 124 V HA 0.642 4.759 4.120 -0.006 0.000 0.223 124 V C 1.093 177.120 176.094 -0.111 0.000 1.144 124 V CA 0.724 62.908 62.300 -0.194 0.000 1.242 124 V CB -0.396 31.364 31.823 -0.105 0.000 1.073 124 V HN 0.714 nan 8.190 nan 0.000 0.508 125 G N -0.177 108.584 108.800 -0.065 0.000 2.484 125 G HA2 -0.019 3.938 3.960 -0.006 0.000 0.685 125 G HA3 -0.019 3.938 3.960 -0.006 0.000 0.685 125 G C -2.570 172.270 174.900 -0.101 0.000 1.294 125 G CA -0.243 44.812 45.100 -0.074 0.000 0.879 125 G HN 0.199 nan 8.290 nan 0.000 0.646 126 P HA -0.119 nan 4.420 nan 0.000 0.216 126 P C 1.814 179.066 177.300 -0.079 0.000 1.153 126 P CA 1.553 64.608 63.100 -0.075 0.000 0.858 126 P CB 0.083 31.727 31.700 -0.092 0.000 0.789 127 N N -0.852 117.750 118.700 -0.164 0.000 2.166 127 N HA -0.097 4.639 4.740 -0.006 0.000 0.186 127 N C 1.715 177.110 175.510 -0.191 0.000 1.019 127 N CA 1.015 53.911 53.050 -0.257 0.000 0.856 127 N CB -0.988 37.097 38.487 -0.670 0.000 0.993 127 N HN 0.040 nan 8.380 nan 0.000 0.426 128 V N 1.613 121.426 119.914 -0.168 0.000 2.270 128 V HA -0.154 3.963 4.120 -0.006 0.000 0.245 128 V C 2.466 178.478 176.094 -0.136 0.000 1.043 128 V CA 1.178 63.409 62.300 -0.115 0.000 1.014 128 V CB -0.349 31.418 31.823 -0.095 0.000 0.645 128 V HN 0.228 nan 8.190 nan 0.000 0.447 129 M N 0.305 119.803 119.600 -0.171 0.000 2.149 129 M HA -0.156 4.320 4.480 -0.006 0.000 0.261 129 M C 2.084 178.203 176.300 -0.302 0.000 1.064 129 M CA 1.529 56.664 55.300 -0.275 0.000 1.102 129 M CB -1.584 30.847 32.600 -0.281 0.000 1.369 129 M HN 0.412 nan 8.290 nan 0.000 0.408 130 N N 0.305 118.937 118.700 -0.113 0.000 2.149 130 N HA -0.168 4.569 4.740 -0.006 0.000 0.188 130 N C 1.692 177.169 175.510 -0.055 0.000 1.019 130 N CA 1.080 54.116 53.050 -0.024 0.000 0.857 130 N CB -0.322 38.198 38.487 0.055 0.000 0.997 130 N HN 0.407 nan 8.380 nan 0.000 0.426 131 Q N 0.213 119.982 119.800 -0.051 0.000 2.123 131 Q HA -0.017 4.319 4.340 -0.006 0.000 0.199 131 Q C 2.115 178.094 176.000 -0.035 0.000 0.966 131 Q CA 0.423 56.218 55.803 -0.014 0.000 0.845 131 Q CB -0.456 28.294 28.738 0.019 0.000 0.907 131 Q HN 0.317 nan 8.270 nan 0.000 0.439 132 L N 1.311 122.474 121.223 -0.100 0.000 2.046 132 L HA -0.161 4.176 4.340 -0.006 0.000 0.208 132 L C 2.231 179.032 176.870 -0.114 0.000 1.077 132 L CA 1.880 56.658 54.840 -0.103 0.000 0.747 132 L CB -0.520 41.425 42.059 -0.189 0.000 0.896 132 L HN -0.039 nan 8.230 nan 0.000 0.432 133 K N 0.123 120.395 120.400 -0.214 0.000 2.032 133 K HA -0.118 4.199 4.320 -0.006 0.000 0.209 133 K C 2.049 178.613 176.600 -0.060 0.000 1.048 133 K CA 1.849 58.023 56.287 -0.190 0.000 0.927 133 K CB -0.754 31.608 32.500 -0.229 0.000 0.712 133 K HN 0.445 nan 8.250 nan 0.000 0.441 134 A N 0.600 123.402 122.820 -0.031 0.000 1.883 134 A HA -0.261 4.056 4.320 -0.006 0.000 0.217 134 A C 2.247 179.848 177.584 0.028 0.000 1.186 134 A CA 1.977 54.015 52.037 0.002 0.000 0.624 134 A CB -0.779 18.228 19.000 0.012 0.000 0.822 134 A HN 0.605 nan 8.150 nan 0.000 0.444 135 Q N -0.339 119.496 119.800 0.057 0.000 2.002 135 Q HA -0.164 4.173 4.340 -0.006 0.000 0.204 135 Q C 1.981 178.122 176.000 0.234 0.000 0.988 135 Q CA 1.823 57.712 55.803 0.142 0.000 0.843 135 Q CB -0.281 28.543 28.738 0.144 0.000 0.908 135 Q HN 0.663 nan 8.270 nan 0.000 0.420 136 L N 0.050 121.378 121.223 0.175 0.000 2.265 136 L HA -0.096 4.241 4.340 -0.006 0.000 0.215 136 L C 2.300 179.266 176.870 0.159 0.000 1.117 136 L CA 0.725 55.697 54.840 0.220 0.000 0.782 136 L CB -0.566 41.553 42.059 0.101 0.000 0.914 136 L HN 0.406 nan 8.230 nan 0.000 0.441 137 G N -0.404 108.433 108.800 0.062 0.000 2.498 137 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.219 137 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.219 137 G C 1.318 176.173 174.900 -0.075 0.000 1.119 137 G CA 0.331 45.431 45.100 -0.000 0.000 0.766 137 G HN 0.381 nan 8.290 nan 0.000 0.552 138 N N -0.442 118.164 118.700 -0.157 0.000 2.412 138 N HA 0.090 4.827 4.740 -0.006 0.000 0.184 138 N C 0.568 175.576 175.510 -0.836 0.000 1.101 138 N CA 0.499 53.225 53.050 -0.540 0.000 0.881 138 N CB 0.150 38.166 38.487 -0.785 0.000 0.969 138 N HN 0.420 nan 8.380 nan 0.000 0.459 139 F N -0.833 119.113 119.950 -0.008 0.000 2.876 139 F HA 0.307 4.831 4.527 -0.006 0.000 0.344 139 F C 0.058 175.861 175.800 0.005 0.000 1.029 139 F CA -0.534 57.464 58.000 -0.004 0.000 1.154 139 F CB 0.882 39.879 39.000 -0.005 0.000 1.040 139 F HN -0.271 nan 8.300 nan 0.000 0.576 140 D N 0.188 120.675 120.400 0.145 0.000 2.896 140 D HA 0.121 4.758 4.640 -0.006 0.000 0.241 140 D C -1.088 175.243 176.300 0.052 0.000 1.188 140 D CA -0.449 53.608 54.000 0.095 0.000 0.879 140 D CB 1.251 42.109 40.800 0.096 0.000 1.553 140 D HN -0.173 nan 8.370 nan 0.000 0.515 141 N N 1.899 120.623 118.700 0.041 0.000 2.454 141 N HA -0.109 4.628 4.740 -0.006 0.000 0.260 141 N C 1.133 176.673 175.510 0.050 0.000 1.218 141 N CA 0.440 53.509 53.050 0.032 0.000 0.904 141 N CB 1.125 39.628 38.487 0.027 0.000 1.065 141 N HN 0.374 nan 8.380 nan 0.000 0.462 142 S N 3.441 119.165 115.700 0.040 0.000 2.413 142 S HA -0.242 4.225 4.470 -0.006 0.000 0.237 142 S C 1.820 176.480 174.600 0.099 0.000 1.044 142 S CA 1.766 59.996 58.200 0.050 0.000 1.024 142 S CB -0.234 62.984 63.200 0.030 0.000 0.829 142 S HN 0.701 nan 8.310 nan 0.000 0.475 143 A N 1.580 124.460 122.820 0.101 0.000 2.024 143 A HA -0.078 4.239 4.320 -0.006 0.000 0.220 143 A C 1.798 179.532 177.584 0.251 0.000 1.164 143 A CA 1.659 53.781 52.037 0.143 0.000 0.643 143 A CB -0.459 18.586 19.000 0.075 0.000 0.806 143 A HN 0.712 nan 8.150 nan 0.000 0.451 144 N N -0.728 118.106 118.700 0.223 0.000 2.236 144 N HA 0.144 4.880 4.740 -0.006 0.000 0.196 144 N C -0.569 175.257 175.510 0.526 0.000 1.114 144 N CA 0.289 53.510 53.050 0.284 0.000 0.859 144 N CB 0.972 39.516 38.487 0.095 0.000 0.982 144 N HN 0.206 nan 8.380 nan 0.000 0.493 145 V N 0.864 120.983 119.914 0.341 0.000 2.357 145 V HA 0.281 4.398 4.120 -0.006 0.000 0.284 145 V C 0.034 175.983 176.094 -0.241 0.000 1.018 145 V CA -0.787 61.554 62.300 0.069 0.000 0.841 145 V CB 1.607 33.412 31.823 -0.029 0.000 0.991 145 V HN -0.027 nan 8.190 nan 0.000 0.437 146 S N 5.155 120.351 115.700 -0.840 0.000 2.442 146 S HA 0.561 5.028 4.470 -0.006 0.000 0.297 146 S C -1.028 173.181 174.600 -0.650 0.000 1.131 146 S CA -0.445 57.100 58.200 -1.092 0.000 1.092 146 S CB 0.481 62.429 63.200 -2.087 0.000 0.998 146 S HN 0.729 nan 8.310 nan 0.000 0.478 147 Y N 5.817 125.778 120.300 -0.564 0.000 2.447 147 Y HA 0.557 5.104 4.550 -0.006 0.000 0.325 147 Y C -1.155 174.501 175.900 -0.406 0.000 0.976 147 Y CA -0.943 56.866 58.100 -0.484 0.000 1.280 147 Y CB 0.736 38.990 38.460 -0.343 0.000 1.104 147 Y HN 0.404 nan 8.280 nan 0.000 0.486 148 V N 4.848 124.608 119.914 -0.255 0.000 2.481 148 V HA 0.375 4.491 4.120 -0.006 0.000 0.286 148 V C -0.057 175.786 176.094 -0.419 0.000 1.042 148 V CA -0.308 61.830 62.300 -0.271 0.000 0.928 148 V CB 1.799 33.610 31.823 -0.020 0.000 0.986 148 V HN 0.764 nan 8.190 nan 0.000 0.462 149 T N 2.780 117.051 114.554 -0.473 0.000 2.786 149 T HA 0.332 4.679 4.350 -0.006 0.000 0.283 149 T C -0.037 174.438 174.700 -0.375 0.000 0.992 149 T CA -0.313 61.469 62.100 -0.530 0.000 0.954 149 T CB 1.146 69.718 68.868 -0.493 0.000 0.934 149 T HN 0.676 nan 8.240 nan 0.000 0.440 150 T N 3.103 117.453 114.554 -0.341 0.000 2.733 150 T HA 0.281 4.628 4.350 -0.006 0.000 0.294 150 T C 0.630 175.264 174.700 -0.110 0.000 0.956 150 T CA -0.232 61.798 62.100 -0.116 0.000 0.987 150 T CB 0.844 69.831 68.868 0.199 0.000 0.920 150 T HN 0.604 nan 8.240 nan 0.000 0.470 151 T N 2.564 117.062 114.554 -0.094 0.000 2.888 151 T HA 0.416 4.762 4.350 -0.006 0.000 0.301 151 T C 1.515 176.200 174.700 -0.025 0.000 1.001 151 T CA 1.191 63.247 62.100 -0.074 0.000 1.147 151 T CB -0.203 68.626 68.868 -0.065 0.000 0.931 151 T HN 0.951 nan 8.240 nan 0.000 0.541 152 G N 3.171 111.958 108.800 -0.022 0.000 2.253 152 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.251 152 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.251 152 G C 0.379 175.305 174.900 0.043 0.000 0.998 152 G CA 0.077 45.184 45.100 0.012 0.000 0.621 152 G HN 1.368 nan 8.290 nan 0.000 0.524 153 A N 0.479 123.335 122.820 0.059 0.000 2.440 153 A HA 0.726 5.042 4.320 -0.006 0.000 0.251 153 A C 1.082 178.737 177.584 0.118 0.000 1.089 153 A CA 0.468 52.589 52.037 0.139 0.000 0.779 153 A CB 0.602 19.773 19.000 0.285 0.000 1.022 153 A HN 1.882 nan 8.150 nan 0.000 0.492 154 V N 0.620 120.635 119.914 0.168 0.000 3.561 154 V HA 0.400 4.517 4.120 -0.006 0.000 0.290 154 V C 0.599 176.859 176.094 0.277 0.000 1.052 154 V CA -0.608 61.805 62.300 0.188 0.000 0.973 154 V CB 0.104 32.041 31.823 0.190 0.000 1.243 154 V HN 0.868 nan 8.190 nan 0.000 0.432 155 H N 0.570 119.770 119.070 0.216 0.000 3.215 155 H HA 0.545 5.098 4.556 -0.005 0.000 0.253 155 H C -0.083 175.474 175.328 0.382 0.000 1.102 155 H CA 1.688 57.901 56.048 0.275 0.000 1.482 155 H CB -0.558 29.335 29.762 0.218 0.000 1.542 155 H HN 1.122 nan 8.280 nan 0.000 0.498 156 T N 4.207 118.845 114.554 0.139 0.000 2.831 156 T HA 0.152 4.499 4.350 -0.006 0.000 0.333 156 T C -1.623 173.169 174.700 0.153 0.000 1.684 156 T CA -0.815 61.410 62.100 0.209 0.000 1.049 156 T CB 0.090 69.091 68.868 0.222 0.000 1.518 156 T HN 0.325 nan 8.240 nan 0.000 0.491 157 F N 5.858 125.800 119.950 -0.014 0.000 2.445 157 F HA 0.514 5.038 4.527 -0.005 0.000 0.359 157 F C -1.831 173.766 175.800 -0.337 0.000 1.101 157 F CA -1.683 56.180 58.000 -0.228 0.000 1.177 157 F CB 1.242 40.106 39.000 -0.228 0.000 1.110 157 F HN 0.196 nan 8.300 nan 0.000 0.522 158 P HA 0.171 nan 4.420 nan 0.000 0.287 158 P C -0.900 176.152 177.300 -0.413 0.000 1.294 158 P CA -0.139 62.620 63.100 -0.568 0.000 0.776 158 P CB 1.263 32.498 31.700 -0.774 0.000 0.889 159 T N -0.530 113.879 114.554 -0.241 0.000 2.858 159 T HA 0.463 4.809 4.350 -0.006 0.000 0.285 159 T C 0.083 174.687 174.700 -0.161 0.000 1.052 159 T CA -0.607 61.345 62.100 -0.247 0.000 1.009 159 T CB 1.422 69.966 68.868 -0.540 0.000 1.241 159 T HN 0.324 nan 8.240 nan 0.000 0.542 160 D N -0.194 120.179 120.400 -0.045 0.000 2.670 160 D HA 0.262 4.899 4.640 -0.006 0.000 0.255 160 D C -0.128 176.271 176.300 0.164 0.000 1.286 160 D CA -0.557 53.479 54.000 0.059 0.000 0.830 160 D CB -0.734 40.124 40.800 0.098 0.000 1.065 160 D HN 0.586 nan 8.370 nan 0.000 0.486 161 F N -1.939 118.000 119.950 -0.018 0.000 2.685 161 F HA 0.541 5.065 4.527 -0.005 0.000 0.315 161 F C -0.861 174.926 175.800 -0.021 0.000 1.126 161 F CA -1.302 56.683 58.000 -0.023 0.000 0.950 161 F CB 0.751 39.726 39.000 -0.041 0.000 1.360 161 F HN -0.366 nan 8.300 nan 0.000 0.469 162 N N 1.520 120.330 118.700 0.183 0.000 3.083 162 N HA 0.245 4.982 4.740 -0.006 0.000 0.260 162 N C 0.079 175.660 175.510 0.118 0.000 1.163 162 N CA -0.035 53.047 53.050 0.054 0.000 1.060 162 N CB 0.878 39.399 38.487 0.056 0.000 1.345 162 N HN 1.026 nan 8.380 nan 0.000 0.515 163 G N 0.303 109.104 108.800 0.003 0.000 2.414 163 G HA2 0.269 4.225 3.960 -0.006 0.000 0.236 163 G HA3 0.269 4.225 3.960 -0.006 0.000 0.236 163 G C 0.328 175.247 174.900 0.032 0.000 1.293 163 G CA -0.455 44.709 45.100 0.108 0.000 0.869 163 G HN 0.521 nan 8.290 nan 0.000 0.556 164 A N 1.048 123.894 122.820 0.044 0.000 2.548 164 A HA 0.515 4.832 4.320 -0.006 0.000 0.247 164 A C 1.722 179.296 177.584 -0.017 0.000 1.067 164 A CA 1.173 53.215 52.037 0.008 0.000 0.757 164 A CB -0.375 18.626 19.000 0.002 0.000 0.996 164 A HN 2.624 nan 8.150 nan 0.000 0.504 165 G N 2.387 111.173 108.800 -0.024 0.000 2.176 165 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.253 165 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.253 165 G C 0.014 174.886 174.900 -0.046 0.000 0.979 165 G CA 0.340 45.419 45.100 -0.035 0.000 0.641 165 G HN 0.880 nan 8.290 nan 0.000 0.530 166 D N 1.244 121.613 120.400 -0.051 0.000 2.506 166 D HA 0.360 4.997 4.640 -0.006 0.000 0.234 166 D C 1.059 177.324 176.300 -0.058 0.000 1.143 166 D CA 0.749 54.709 54.000 -0.066 0.000 0.871 166 D CB 0.290 41.034 40.800 -0.094 0.000 1.190 166 D HN 0.862 nan 8.370 nan 0.000 0.459 167 N N -0.575 118.085 118.700 -0.066 0.000 2.493 167 N HA 0.227 4.964 4.740 -0.006 0.000 0.275 167 N C -0.299 175.191 175.510 -0.032 0.000 1.186 167 N CA -0.874 52.140 53.050 -0.061 0.000 0.978 167 N CB 0.843 39.268 38.487 -0.104 0.000 1.184 167 N HN 0.171 nan 8.380 nan 0.000 0.487 168 S N -0.012 115.679 115.700 -0.016 0.000 2.558 168 S HA -0.085 4.382 4.470 -0.006 0.000 0.288 168 S C 1.225 175.842 174.600 0.027 0.000 1.318 168 S CA -0.771 57.432 58.200 0.005 0.000 1.056 168 S CB 0.091 63.298 63.200 0.012 0.000 0.853 168 S HN 0.747 nan 8.310 nan 0.000 0.505 169 c N 3.815 122.438 118.600 0.039 0.000 2.449 169 c HA 0.061 4.627 4.570 -0.006 0.000 0.283 169 c C 2.418 176.561 174.090 0.089 0.000 1.453 169 c CA 1.021 57.395 56.329 0.075 0.000 1.779 169 c CB -2.132 40.426 42.510 0.080 0.000 1.779 169 c HN 0.956 nan 8.230 nan 0.000 0.546 170 S N -1.150 114.589 115.700 0.066 0.000 2.556 170 S HA 0.273 4.740 4.470 -0.006 0.000 0.216 170 S C -0.136 174.505 174.600 0.069 0.000 0.970 170 S CA -0.182 58.057 58.200 0.066 0.000 0.912 170 S CB -0.059 63.169 63.200 0.048 0.000 0.790 170 S HN 0.415 nan 8.310 nan 0.000 0.504 171 L N 1.753 123.016 121.223 0.066 0.000 2.406 171 L HA 0.584 4.921 4.340 -0.006 0.000 0.270 171 L C -0.497 176.418 176.870 0.075 0.000 0.982 171 L CA -0.308 54.570 54.840 0.064 0.000 0.843 171 L CB 1.903 43.982 42.059 0.033 0.000 1.225 171 L HN 0.077 nan 8.230 nan 0.000 0.412 172 S N 3.594 119.376 115.700 0.136 0.000 2.416 172 S HA 0.600 5.067 4.470 -0.006 0.000 0.302 172 S C -0.136 174.539 174.600 0.126 0.000 1.120 172 S CA 0.176 58.510 58.200 0.223 0.000 1.067 172 S CB -0.403 63.022 63.200 0.374 0.000 1.057 172 S HN 0.855 nan 8.310 nan 0.000 0.518 173 T N 2.775 117.185 114.554 -0.240 0.000 2.821 173 T HA 0.416 4.762 4.350 -0.006 0.000 0.306 173 T C -0.520 173.533 174.700 -1.080 0.000 1.313 173 T CA -0.533 61.281 62.100 -0.476 0.000 1.012 173 T CB 1.637 70.405 68.868 -0.166 0.000 1.298 173 T HN 0.491 nan 8.240 nan 0.000 0.502 174 S N 2.225 117.418 115.700 -0.844 0.000 2.558 174 S HA 0.197 4.663 4.470 -0.006 0.000 0.291 174 S C -1.411 173.004 174.600 -0.309 0.000 1.306 174 S CA -0.667 57.209 58.200 -0.540 0.000 1.056 174 S CB 0.533 63.675 63.200 -0.095 0.000 0.836 174 S HN 0.590 nan 8.310 nan 0.000 0.504 175 P HA 0.122 nan 4.420 nan 0.000 0.257 175 P C -0.586 176.815 177.300 0.167 0.000 1.325 175 P CA 0.012 63.114 63.100 0.003 0.000 0.850 175 P CB -0.477 31.240 31.700 0.028 0.000 1.324 176 Y N -1.485 118.879 120.300 0.108 0.000 3.389 176 Y HA -0.193 4.354 4.550 -0.005 0.000 0.213 176 Y C 0.353 176.335 175.900 0.136 0.000 1.272 176 Y CA 0.111 58.293 58.100 0.136 0.000 1.444 176 Y CB -2.674 35.896 38.460 0.182 0.000 1.445 176 Y HN 0.118 nan 8.280 nan 0.000 0.583 177 I N -0.263 120.387 120.570 0.132 0.000 2.534 177 I HA 0.552 4.719 4.170 -0.006 0.000 0.288 177 I C -0.098 176.003 176.117 -0.027 0.000 1.077 177 I CA -0.576 60.763 61.300 0.065 0.000 1.051 177 I CB 2.180 40.167 38.000 -0.021 0.000 1.234 177 I HN 0.008 nan 8.210 nan 0.000 0.425 178 S N 3.495 119.164 115.700 -0.051 0.000 2.627 178 S HA 0.394 4.860 4.470 -0.006 0.000 0.283 178 S C -0.690 173.817 174.600 -0.154 0.000 1.127 178 S CA -0.747 57.407 58.200 -0.076 0.000 0.863 178 S CB 2.016 65.216 63.200 -0.001 0.000 1.121 178 S HN 0.610 nan 8.310 nan 0.000 0.479 179 N N 0.896 119.517 118.700 -0.132 0.000 2.439 179 N HA 0.172 4.908 4.740 -0.006 0.000 0.243 179 N C -0.366 175.129 175.510 -0.025 0.000 1.088 179 N CA -0.303 52.678 53.050 -0.115 0.000 0.940 179 N CB -0.072 38.368 38.487 -0.078 0.000 1.180 179 N HN 0.555 nan 8.380 nan 0.000 0.505 180 c N 2.674 121.274 118.600 0.001 0.000 2.688 180 c HA 0.255 4.821 4.570 -0.006 0.000 0.297 180 c C 1.125 175.283 174.090 0.114 0.000 1.308 180 c CA -0.623 55.753 56.329 0.078 0.000 1.726 180 c CB -2.271 40.320 42.510 0.135 0.000 1.982 180 c HN 0.851 nan 8.230 nan 0.000 0.604 181 N N 0.649 119.399 118.700 0.083 0.000 2.716 181 N HA -0.283 4.454 4.740 -0.006 0.000 0.250 181 N C -0.720 174.908 175.510 0.196 0.000 1.033 181 N CA 0.794 53.910 53.050 0.109 0.000 0.727 181 N CB -1.370 37.174 38.487 0.095 0.000 0.950 181 N HN 0.808 nan 8.380 nan 0.000 0.541 182 Y N -0.356 119.948 120.300 0.007 0.000 2.358 182 Y HA 0.261 4.808 4.550 -0.005 0.000 0.324 182 Y C -1.004 174.869 175.900 -0.045 0.000 1.123 182 Y CA -1.268 56.836 58.100 0.005 0.000 1.067 182 Y CB 1.169 39.645 38.460 0.027 0.000 1.230 182 Y HN 0.053 nan 8.280 nan 0.000 0.429 183 D N 4.414 124.506 120.400 -0.514 0.000 2.508 183 D HA 0.182 4.818 4.640 -0.006 0.000 0.224 183 D C 1.114 176.957 176.300 -0.760 0.000 1.171 183 D CA 0.769 54.528 54.000 -0.403 0.000 1.006 183 D CB 0.712 41.458 40.800 -0.089 0.000 1.073 183 D HN 0.910 nan 8.370 nan 0.000 0.513 184 G N 2.320 110.656 108.800 -0.773 0.000 2.418 184 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.217 184 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.217 184 G C 1.468 176.146 174.900 -0.369 0.000 1.158 184 G CA 0.817 45.542 45.100 -0.623 0.000 0.771 184 G HN 0.546 nan 8.290 nan 0.000 0.545 185 A N 0.973 123.553 122.820 -0.400 0.000 1.877 185 A HA 0.134 4.450 4.320 -0.006 0.000 0.216 185 A C 2.740 179.993 177.584 -0.551 0.000 1.186 185 A CA 2.182 53.896 52.037 -0.539 0.000 0.620 185 A CB -1.192 17.372 19.000 -0.727 0.000 0.822 185 A HN 0.546 nan 8.150 nan 0.000 0.443 186 G N -0.554 107.878 108.800 -0.614 0.000 2.440 186 G HA2 -0.024 3.932 3.960 -0.006 0.000 0.218 186 G HA3 -0.024 3.932 3.960 -0.006 0.000 0.218 186 G C 1.761 176.155 174.900 -0.842 0.000 1.154 186 G CA 1.625 46.003 45.100 -1.204 0.000 0.767 186 G HN 0.827 nan 8.290 nan 0.000 0.552 187 A N 1.254 123.710 122.820 -0.607 0.000 1.883 187 A HA 0.202 4.519 4.320 -0.006 0.000 0.217 187 A C 2.853 180.062 177.584 -0.625 0.000 1.186 187 A CA 2.519 54.278 52.037 -0.463 0.000 0.624 187 A CB -0.933 17.882 19.000 -0.307 0.000 0.822 187 A HN 0.844 nan 8.150 nan 0.000 0.444 188 A N -0.322 121.926 122.820 -0.954 0.000 1.877 188 A HA -0.048 4.268 4.320 -0.006 0.000 0.216 188 A C 2.195 179.582 177.584 -0.330 0.000 1.186 188 A CA 1.542 53.017 52.037 -0.936 0.000 0.620 188 A CB -0.660 18.002 19.000 -0.562 0.000 0.822 188 A HN 0.478 nan 8.150 nan 0.000 0.443 189 L N -0.860 120.169 121.223 -0.324 0.000 2.046 189 L HA -0.198 4.139 4.340 -0.006 0.000 0.208 189 L C 2.604 179.430 176.870 -0.073 0.000 1.077 189 L CA 1.692 56.440 54.840 -0.154 0.000 0.747 189 L CB -0.458 41.450 42.059 -0.252 0.000 0.896 189 L HN 0.367 nan 8.230 nan 0.000 0.432 190 K N -0.827 119.432 120.400 -0.235 0.000 2.097 190 K HA -0.210 4.107 4.320 -0.006 0.000 0.205 190 K C 2.019 178.608 176.600 -0.018 0.000 1.050 190 K CA 1.315 57.520 56.287 -0.136 0.000 0.938 190 K CB -0.214 32.161 32.500 -0.208 0.000 0.718 190 K HN 0.452 nan 8.250 nan 0.000 0.442 191 W N 1.633 122.846 121.300 -0.145 0.000 2.381 191 W HA -0.133 4.524 4.660 -0.005 0.000 0.301 191 W C 1.512 177.982 176.519 -0.083 0.000 1.205 191 W CA 1.173 58.480 57.345 -0.064 0.000 1.285 191 W CB -0.096 29.379 29.460 0.026 0.000 1.133 191 W HN -0.033 nan 8.180 nan 0.000 0.521 192 I N -0.575 119.977 120.570 -0.029 0.000 2.202 192 I HA -0.320 3.847 4.170 -0.006 0.000 0.242 192 I C 1.812 177.693 176.117 -0.394 0.000 1.091 192 I CA 1.548 62.708 61.300 -0.232 0.000 1.368 192 I CB -0.623 37.223 38.000 -0.257 0.000 1.058 192 I HN -0.120 nan 8.210 nan 0.000 0.410 193 Y N 0.210 120.451 120.300 -0.099 0.000 2.481 193 Y HA 0.323 4.870 4.550 -0.005 0.000 0.258 193 Y C 1.465 177.301 175.900 -0.106 0.000 1.103 193 Y CA 0.454 58.503 58.100 -0.084 0.000 1.287 193 Y CB 0.375 38.802 38.460 -0.055 0.000 1.108 193 Y HN 0.260 nan 8.280 nan 0.000 0.529 194 G N -0.092 108.698 108.800 -0.017 0.000 2.484 194 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.225 194 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.225 194 G C -0.382 174.513 174.900 -0.009 0.000 1.250 194 G CA -0.479 44.589 45.100 -0.053 0.000 0.926 194 G HN 0.056 nan 8.290 nan 0.000 0.581 195 S N 0.322 116.021 115.700 -0.001 0.000 2.546 195 S HA 0.465 4.931 4.470 -0.006 0.000 0.290 195 S C 0.430 175.055 174.600 0.041 0.000 1.290 195 S CA 0.295 58.506 58.200 0.019 0.000 1.069 195 S CB 0.135 63.348 63.200 0.022 0.000 0.846 195 S HN 0.635 nan 8.310 nan 0.000 0.495 196 L N 3.083 124.347 121.223 0.067 0.000 2.370 196 L HA 0.428 4.765 4.340 -0.006 0.000 0.266 196 L C 0.148 177.126 176.870 0.181 0.000 1.002 196 L CA -0.969 53.944 54.840 0.122 0.000 0.818 196 L CB 1.579 43.726 42.059 0.146 0.000 1.325 196 L HN 0.565 nan 8.230 nan 0.000 0.418 197 N N 0.763 119.552 118.700 0.148 0.000 2.395 197 N HA 0.247 4.984 4.740 -0.006 0.000 0.246 197 N C 0.045 175.642 175.510 0.145 0.000 1.246 197 N CA -0.245 52.873 53.050 0.112 0.000 0.879 197 N CB 0.648 39.169 38.487 0.057 0.000 1.098 197 N HN 0.722 nan 8.380 nan 0.000 0.444 198 A N 1.786 124.634 122.820 0.047 0.000 2.561 198 A HA -0.030 4.286 4.320 -0.006 0.000 0.234 198 A C 0.636 178.008 177.584 -0.352 0.000 1.055 198 A CA -0.087 51.895 52.037 -0.091 0.000 0.756 198 A CB 0.090 19.037 19.000 -0.088 0.000 0.986 198 A HN 0.824 nan 8.150 nan 0.000 0.505 199 R N 2.487 122.433 120.500 -0.924 0.000 2.694 199 R HA 0.056 4.393 4.340 -0.006 0.000 0.268 199 R C 0.007 175.981 176.300 -0.544 0.000 1.061 199 R CA 0.058 55.516 56.100 -1.070 0.000 1.133 199 R CB 0.185 29.330 30.300 -1.926 0.000 1.020 199 R HN 0.801 nan 8.270 nan 0.000 0.475 200 N N 0.563 119.021 118.700 -0.403 0.000 2.447 200 N HA -0.074 4.663 4.740 -0.006 0.000 0.263 200 N C 0.397 175.746 175.510 -0.269 0.000 1.226 200 N CA 0.160 53.056 53.050 -0.257 0.000 0.906 200 N CB 0.697 39.073 38.487 -0.184 0.000 1.060 200 N HN 0.753 nan 8.380 nan 0.000 0.468 201 T N 0.070 114.501 114.554 -0.204 0.000 3.086 201 T HA 0.292 4.639 4.350 -0.006 0.000 0.250 201 T C 0.784 175.394 174.700 -0.150 0.000 1.074 201 T CA -0.331 61.659 62.100 -0.184 0.000 0.988 201 T CB 0.426 69.207 68.868 -0.145 0.000 0.988 201 T HN 0.437 nan 8.240 nan 0.000 0.530 202 G N 1.329 110.047 108.800 -0.137 0.000 3.251 202 G HA2 0.554 4.510 3.960 -0.006 0.000 0.248 202 G HA3 0.554 4.510 3.960 -0.006 0.000 0.248 202 G C -0.343 174.492 174.900 -0.109 0.000 1.320 202 G CA -0.318 44.718 45.100 -0.108 0.000 0.982 202 G HN 0.409 nan 8.290 nan 0.000 0.575 203 T N -0.511 113.996 114.554 -0.078 0.000 2.930 203 T HA 0.403 4.749 4.350 -0.006 0.000 0.306 203 T C 0.576 175.248 174.700 -0.048 0.000 1.045 203 T CA -0.330 61.731 62.100 -0.066 0.000 1.134 203 T CB 0.366 69.211 68.868 -0.039 0.000 0.961 203 T HN 0.350 nan 8.240 nan 0.000 0.545 204 L N 3.063 124.262 121.223 -0.040 0.000 2.467 204 L HA 0.199 4.536 4.340 -0.006 0.000 0.270 204 L C 1.912 178.835 176.870 0.088 0.000 1.205 204 L CA -0.353 54.499 54.840 0.020 0.000 0.828 204 L CB 0.716 42.776 42.059 0.001 0.000 1.101 204 L HN 1.032 nan 8.230 nan 0.000 0.479 205 S N -0.455 115.326 115.700 0.134 0.000 2.528 205 S HA 0.132 4.599 4.470 -0.006 0.000 0.219 205 S C 0.690 175.349 174.600 0.098 0.000 0.985 205 S CA 0.085 58.340 58.200 0.091 0.000 0.914 205 S CB 0.122 63.359 63.200 0.061 0.000 0.776 205 S HN 0.779 nan 8.310 nan 0.000 0.526 206 G N 1.035 109.946 108.800 0.184 0.000 2.971 206 G HA2 0.638 4.595 3.960 -0.006 0.000 0.235 206 G HA3 0.638 4.595 3.960 -0.006 0.000 0.235 206 G C -0.699 174.267 174.900 0.109 0.000 1.351 206 G CA -0.247 44.865 45.100 0.020 0.000 1.039 206 G HN 0.677 nan 8.290 nan 0.000 0.563 207 S N -2.178 113.516 115.700 -0.010 0.000 2.632 207 S HA 0.624 5.091 4.470 -0.006 0.000 0.289 207 S C -1.194 173.499 174.600 0.155 0.000 1.115 207 S CA -0.692 57.575 58.200 0.112 0.000 0.889 207 S CB 1.870 65.118 63.200 0.079 0.000 1.116 207 S HN 0.641 nan 8.310 nan 0.000 0.486 208 V N 2.684 122.740 119.914 0.237 0.000 2.304 208 V HA 0.325 4.442 4.120 -0.006 0.000 0.269 208 V C -0.167 176.096 176.094 0.282 0.000 1.036 208 V CA -0.575 61.899 62.300 0.290 0.000 0.840 208 V CB 0.116 32.086 31.823 0.245 0.000 1.036 208 V HN 0.733 nan 8.190 nan 0.000 0.466 209 L N 4.311 125.697 121.223 0.271 0.000 2.439 209 L HA 0.423 4.759 4.340 -0.006 0.000 0.269 209 L C 0.806 177.882 176.870 0.344 0.000 1.179 209 L CA 0.212 55.213 54.840 0.268 0.000 0.828 209 L CB 1.193 43.396 42.059 0.240 0.000 1.106 209 L HN 0.745 nan 8.230 nan 0.000 0.467 210 S N 1.896 117.724 115.700 0.213 0.000 2.593 210 S HA 0.838 5.305 4.470 -0.006 0.000 0.297 210 S C -0.705 173.931 174.600 0.060 0.000 1.112 210 S CA -0.683 57.469 58.200 -0.079 0.000 1.043 210 S CB 1.840 64.891 63.200 -0.248 0.000 1.054 210 S HN 0.486 nan 8.310 nan 0.000 0.516 211 F N -1.474 118.349 119.950 -0.212 0.000 2.662 211 F HA 0.857 5.380 4.527 -0.006 0.000 0.312 211 F C -0.633 175.107 175.800 -0.100 0.000 1.113 211 F CA -1.535 56.408 58.000 -0.096 0.000 0.951 211 F CB 0.919 39.894 39.000 -0.042 0.000 1.344 211 F HN 0.779 nan 8.300 nan 0.000 0.462 212 A N 1.861 124.722 122.820 0.069 0.000 2.347 212 A HA 0.324 4.641 4.320 -0.006 0.000 0.287 212 A C -0.253 177.383 177.584 0.087 0.000 1.199 212 A CA -0.492 51.532 52.037 -0.021 0.000 0.851 212 A CB -0.057 18.977 19.000 0.057 0.000 1.118 212 A HN 0.784 nan 8.150 nan 0.000 0.525 213 Q N 2.253 121.973 119.800 -0.134 0.000 3.004 213 Q HA 0.243 4.580 4.340 -0.006 0.000 0.256 213 Q C -0.478 175.560 176.000 0.062 0.000 1.387 213 Q CA 0.125 55.953 55.803 0.041 0.000 0.962 213 Q CB 0.081 28.774 28.738 -0.075 0.000 1.676 213 Q HN 0.680 nan 8.270 nan 0.000 0.568 214 S N -0.546 115.221 115.700 0.113 0.000 2.599 214 S HA 0.774 5.241 4.470 -0.006 0.000 0.287 214 S C 0.438 175.021 174.600 -0.028 0.000 1.105 214 S CA -0.181 58.033 58.200 0.023 0.000 0.899 214 S CB 1.871 65.072 63.200 0.002 0.000 1.100 214 S HN 0.806 nan 8.310 nan 0.000 0.482 215 G N 2.419 111.184 108.800 -0.058 0.000 2.622 215 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.307 215 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.307 215 G C 1.153 175.993 174.900 -0.100 0.000 1.226 215 G CA 1.004 46.041 45.100 -0.105 0.000 0.997 215 G HN 1.556 nan 8.290 nan 0.000 0.551 216 S N -0.578 115.002 115.700 -0.201 0.000 2.515 216 S HA 0.084 4.551 4.470 -0.006 0.000 0.231 216 S C 1.768 176.415 174.600 0.078 0.000 0.987 216 S CA 1.723 59.861 58.200 -0.102 0.000 0.936 216 S CB -0.280 62.832 63.200 -0.148 0.000 0.766 216 S HN 0.677 nan 8.310 nan 0.000 0.528 217 Y N 1.510 121.848 120.300 0.064 0.000 2.466 217 Y HA 0.398 4.944 4.550 -0.006 0.000 0.272 217 Y C 1.536 177.504 175.900 0.113 0.000 1.169 217 Y CA -0.667 57.502 58.100 0.116 0.000 1.285 217 Y CB 0.245 38.825 38.460 0.200 0.000 1.078 217 Y HN 0.456 nan 8.280 nan 0.000 0.523 218 G N 0.026 108.934 108.800 0.179 0.000 2.816 218 G HA2 0.805 4.761 3.960 -0.006 0.000 0.288 218 G HA3 0.805 4.761 3.960 -0.006 0.000 0.288 218 G C -1.528 173.398 174.900 0.044 0.000 1.334 218 G CA -0.260 44.898 45.100 0.097 0.000 0.978 218 G HN 0.144 nan 8.290 nan 0.000 0.493 219 A N -0.701 122.112 122.820 -0.012 0.000 2.544 219 A HA 0.616 4.933 4.320 -0.006 0.000 0.291 219 A C -0.553 176.920 177.584 -0.186 0.000 1.055 219 A CA -0.879 51.119 52.037 -0.066 0.000 0.651 219 A CB 0.174 19.160 19.000 -0.025 0.000 1.296 219 A HN 0.766 nan 8.150 nan 0.000 0.431 220 N N 0.059 118.593 118.700 -0.276 0.000 2.293 220 N HA 0.329 5.066 4.740 -0.006 0.000 0.253 220 N C 1.232 176.161 175.510 -0.969 0.000 1.248 220 N CA 1.804 54.533 53.050 -0.536 0.000 0.845 220 N CB 0.355 38.530 38.487 -0.520 0.000 1.073 220 N HN 1.888 nan 8.380 nan 0.000 0.464 221 G N 1.182 109.448 108.800 -0.890 0.000 2.179 221 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.260 221 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.260 221 G C -0.012 174.641 174.900 -0.411 0.000 0.977 221 G CA 0.069 44.720 45.100 -0.750 0.000 0.641 221 G HN 0.470 nan 8.290 nan 0.000 0.533 222 M N 0.521 119.938 119.600 -0.304 0.000 2.508 222 M HA 0.421 4.898 4.480 -0.006 0.000 0.327 222 M C -0.010 176.204 176.300 -0.143 0.000 1.160 222 M CA -0.901 54.286 55.300 -0.189 0.000 0.980 222 M CB 1.470 34.038 32.600 -0.054 0.000 1.693 222 M HN 0.100 nan 8.290 nan 0.000 0.452 223 D N 0.789 121.119 120.400 -0.117 0.000 2.363 223 D HA 0.049 4.685 4.640 -0.006 0.000 0.240 223 D C 0.854 177.087 176.300 -0.111 0.000 1.236 223 D CA 0.380 54.320 54.000 -0.101 0.000 0.927 223 D CB 1.107 41.860 40.800 -0.079 0.000 1.150 223 D HN 0.752 nan 8.370 nan 0.000 0.458 224 T N -2.446 112.035 114.554 -0.121 0.000 3.107 224 T HA 0.140 4.487 4.350 -0.006 0.000 0.249 224 T C 0.482 175.052 174.700 -0.216 0.000 1.096 224 T CA -0.052 61.970 62.100 -0.130 0.000 1.012 224 T CB 0.011 68.820 68.868 -0.097 0.000 0.977 224 T HN 0.202 nan 8.240 nan 0.000 0.527 225 T N 1.097 115.467 114.554 -0.306 0.000 2.881 225 T HA 0.677 5.024 4.350 -0.006 0.000 0.290 225 T C 0.054 174.342 174.700 -0.688 0.000 1.000 225 T CA -0.740 61.038 62.100 -0.538 0.000 0.978 225 T CB 1.848 70.388 68.868 -0.547 0.000 0.997 225 T HN 0.380 nan 8.240 nan 0.000 0.443 226 G N 1.054 109.151 108.800 -1.171 0.000 2.644 226 G HA2 0.767 4.723 3.960 -0.006 0.000 0.307 226 G HA3 0.767 4.723 3.960 -0.006 0.000 0.307 226 G C -1.924 172.413 174.900 -0.938 0.000 1.250 226 G CA -0.652 43.862 45.100 -0.976 0.000 0.996 226 G HN 0.577 nan 8.290 nan 0.000 0.489 227 Y N -1.422 118.971 120.300 0.155 0.000 2.609 227 Y HA 0.692 5.238 4.550 -0.006 0.000 0.342 227 Y C 0.045 176.263 175.900 0.530 0.000 1.058 227 Y CA -0.937 57.364 58.100 0.336 0.000 1.055 227 Y CB 2.572 41.158 38.460 0.210 0.000 1.292 227 Y HN 0.611 nan 8.280 nan 0.000 0.476 228 L N -0.333 121.245 121.223 0.592 0.000 2.513 228 L HA 0.605 4.941 4.340 -0.006 0.000 0.261 228 L C -1.922 175.173 176.870 0.375 0.000 0.945 228 L CA -1.151 53.949 54.840 0.433 0.000 0.848 228 L CB 2.013 44.152 42.059 0.134 0.000 1.334 228 L HN 0.611 nan 8.230 nan 0.000 0.407 229 Y N 2.862 123.347 120.300 0.309 0.000 2.336 229 Y HA 0.672 5.219 4.550 -0.006 0.000 0.335 229 Y C -0.900 175.030 175.900 0.050 0.000 1.046 229 Y CA -0.358 57.864 58.100 0.204 0.000 1.198 229 Y CB 1.594 40.222 38.460 0.279 0.000 1.182 229 Y HN 0.453 nan 8.280 nan 0.000 0.502 230 V N 9.574 128.971 119.914 -0.861 0.000 2.380 230 V HA 0.336 4.453 4.120 -0.006 0.000 0.286 230 V C -2.296 173.354 176.094 -0.740 0.000 1.015 230 V CA -2.068 59.843 62.300 -0.649 0.000 0.834 230 V CB 1.352 32.962 31.823 -0.354 0.000 1.009 230 V HN 0.736 nan 8.190 nan 0.000 0.428 231 P HA 0.056 nan 4.420 nan 0.000 0.270 231 P C 0.818 178.039 177.300 -0.132 0.000 1.223 231 P CA -0.010 62.942 63.100 -0.247 0.000 0.785 231 P CB 0.654 32.327 31.700 -0.045 0.000 0.923 232 Q N 1.706 121.475 119.800 -0.051 0.000 2.152 232 Q HA -0.206 4.131 4.340 -0.006 0.000 0.206 232 Q C 1.668 177.663 176.000 -0.007 0.000 0.985 232 Q CA 2.620 58.412 55.803 -0.018 0.000 0.863 232 Q CB -0.374 28.367 28.738 0.005 0.000 0.904 232 Q HN 0.592 nan 8.270 nan 0.000 0.422 233 S N -1.226 114.471 115.700 -0.006 0.000 2.423 233 S HA -0.099 4.368 4.470 -0.006 0.000 0.231 233 S C 2.042 176.648 174.600 0.009 0.000 1.014 233 S CA 1.140 59.343 58.200 0.004 0.000 0.965 233 S CB -0.501 62.702 63.200 0.006 0.000 0.785 233 S HN 0.457 nan 8.310 nan 0.000 0.495 234 c N 1.330 119.925 118.600 -0.009 0.000 2.590 234 c HA 0.582 5.149 4.570 -0.006 0.000 0.272 234 c C 3.090 177.235 174.090 0.092 0.000 1.338 234 c CA -0.122 56.212 56.329 0.009 0.000 1.746 234 c CB -1.301 41.158 42.510 -0.085 0.000 2.020 234 c HN 0.750 nan 8.230 nan 0.000 0.531 235 A N 1.692 124.552 122.820 0.067 0.000 1.929 235 A HA -0.097 4.220 4.320 -0.006 0.000 0.216 235 A C 2.282 179.923 177.584 0.095 0.000 1.176 235 A CA 1.944 54.058 52.037 0.128 0.000 0.628 235 A CB -0.676 18.363 19.000 0.066 0.000 0.816 235 A HN 0.645 nan 8.150 nan 0.000 0.444 236 S N -1.657 114.076 115.700 0.056 0.000 2.453 236 S HA 0.262 4.729 4.470 -0.006 0.000 0.231 236 S C 1.701 176.319 174.600 0.030 0.000 1.005 236 S CA 1.348 59.567 58.200 0.033 0.000 0.949 236 S CB -0.545 62.667 63.200 0.021 0.000 0.774 236 S HN 1.900 nan 8.310 nan 0.000 0.510 237 G N 0.818 109.649 108.800 0.052 0.000 2.205 237 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.261 237 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.261 237 G C 0.885 175.800 174.900 0.024 0.000 0.980 237 G CA 0.196 45.321 45.100 0.042 0.000 0.632 237 G HN 1.376 nan 8.290 nan 0.000 0.533 238 A N -0.700 122.132 122.820 0.021 0.000 2.218 238 A HA 0.570 4.887 4.320 -0.006 0.000 0.209 238 A C 1.102 178.696 177.584 0.018 0.000 1.168 238 A CA 1.897 53.941 52.037 0.010 0.000 0.804 238 A CB 0.207 19.211 19.000 0.007 0.000 0.834 238 A HN 0.765 nan 8.150 nan 0.000 0.482 239 T N 0.046 114.619 114.554 0.032 0.000 2.848 239 T HA 0.437 4.784 4.350 -0.006 0.000 0.285 239 T C -0.566 174.173 174.700 0.065 0.000 0.995 239 T CA -0.410 61.714 62.100 0.039 0.000 0.970 239 T CB 1.822 70.708 68.868 0.030 0.000 0.976 239 T HN -0.077 nan 8.240 nan 0.000 0.441 240 V N 3.188 123.153 119.914 0.084 0.000 2.470 240 V HA 0.183 4.300 4.120 -0.006 0.000 0.276 240 V C 0.536 176.681 176.094 0.085 0.000 1.040 240 V CA -0.360 62.023 62.300 0.138 0.000 1.008 240 V CB -0.217 31.732 31.823 0.210 0.000 0.990 240 V HN 1.023 nan 8.190 nan 0.000 0.477 241 c N 3.991 122.634 118.600 0.071 0.000 2.423 241 c HA 0.803 5.369 4.570 -0.006 0.000 0.378 241 c C 0.838 174.919 174.090 -0.016 0.000 1.244 241 c CA -0.478 55.856 56.329 0.009 0.000 1.978 241 c CB 1.901 44.401 42.510 -0.017 0.000 2.252 241 c HN 0.982 nan 8.230 nan 0.000 0.526 242 S N 0.344 116.008 115.700 -0.060 0.000 2.739 242 S HA 0.854 5.321 4.470 -0.006 0.000 0.306 242 S C -1.134 173.437 174.600 -0.048 0.000 1.115 242 S CA -0.580 57.585 58.200 -0.060 0.000 0.985 242 S CB 1.353 64.462 63.200 -0.152 0.000 1.133 242 S HN 0.653 nan 8.310 nan 0.000 0.541 243 L N 1.239 122.475 121.223 0.022 0.000 2.409 243 L HA 0.611 4.948 4.340 -0.006 0.000 0.272 243 L C -1.467 175.507 176.870 0.173 0.000 0.980 243 L CA -0.289 54.568 54.840 0.027 0.000 0.826 243 L CB 1.743 43.779 42.059 -0.037 0.000 1.268 243 L HN 1.021 nan 8.230 nan 0.000 0.407 244 H N 3.360 122.456 119.070 0.043 0.000 2.505 244 H HA 0.708 5.261 4.556 -0.006 0.000 0.338 244 H C -1.405 173.900 175.328 -0.037 0.000 1.057 244 H CA -0.555 55.553 56.048 0.101 0.000 1.202 244 H CB 1.681 31.538 29.762 0.158 0.000 1.466 244 H HN 0.424 nan 8.280 nan 0.000 0.499 245 V N 4.347 123.990 119.914 -0.452 0.000 2.383 245 V HA 0.592 4.709 4.120 -0.006 0.000 0.275 245 V C 0.171 175.910 176.094 -0.591 0.000 1.036 245 V CA -0.354 61.705 62.300 -0.400 0.000 0.889 245 V CB 0.846 32.569 31.823 -0.167 0.000 0.985 245 V HN 0.962 nan 8.190 nan 0.000 0.459 246 A N 6.654 129.166 122.820 -0.513 0.000 2.273 246 A HA 0.812 5.129 4.320 -0.006 0.000 0.315 246 A C -0.710 176.827 177.584 -0.079 0.000 1.256 246 A CA -0.499 51.320 52.037 -0.364 0.000 0.851 246 A CB 0.507 19.052 19.000 -0.760 0.000 1.172 246 A HN 0.822 nan 8.150 nan 0.000 0.508 247 L N 4.190 125.372 121.223 -0.068 0.000 2.265 247 L HA 0.357 4.694 4.340 -0.006 0.000 0.289 247 L C 0.469 177.220 176.870 -0.199 0.000 1.033 247 L CA -1.011 53.691 54.840 -0.230 0.000 0.814 247 L CB 0.933 42.650 42.059 -0.570 0.000 1.203 247 L HN 1.002 nan 8.230 nan 0.000 0.423 248 H N 1.321 120.191 119.070 -0.334 0.000 2.822 248 H HA 0.426 4.978 4.556 -0.006 0.000 0.373 248 H C 0.427 175.741 175.328 -0.023 0.000 1.223 248 H CA -0.114 55.408 56.048 -0.878 0.000 1.436 248 H CB 0.441 29.737 29.762 -0.777 0.000 1.439 248 H HN 0.561 nan 8.280 nan 0.000 0.618 249 G N -0.563 108.345 108.800 0.180 0.000 2.568 249 G HA2 0.310 4.267 3.960 -0.006 0.000 0.293 249 G HA3 0.310 4.267 3.960 -0.006 0.000 0.293 249 G C -0.568 174.513 174.900 0.302 0.000 1.347 249 G CA -0.664 44.610 45.100 0.291 0.000 1.039 249 G HN 0.934 nan 8.290 nan 0.000 0.523 250 c N -0.252 118.467 118.600 0.199 0.000 2.679 250 c HA 0.215 4.782 4.570 -0.006 0.000 0.417 250 c C 1.625 175.733 174.090 0.030 0.000 1.302 250 c CA 0.139 56.534 56.329 0.110 0.000 1.973 250 c CB -0.888 41.681 42.510 0.098 0.000 2.715 250 c HN 0.732 nan 8.230 nan 0.000 0.628 251 L N 0.882 122.115 121.223 0.016 0.000 4.367 251 L HA -0.278 4.059 4.340 -0.006 0.000 0.424 251 L C 1.164 178.083 176.870 0.082 0.000 1.152 251 L CA 0.940 55.810 54.840 0.049 0.000 0.974 251 L CB -1.491 40.634 42.059 0.110 0.000 2.012 251 L HN 0.861 nan 8.230 nan 0.000 0.922 252 Q N -0.812 118.995 119.800 0.011 0.000 2.149 252 Q HA 0.172 4.508 4.340 -0.006 0.000 0.221 252 Q C 1.002 176.720 176.000 -0.470 0.000 0.807 252 Q CA 0.494 56.271 55.803 -0.044 0.000 1.000 252 Q CB 1.104 29.905 28.738 0.105 0.000 1.157 252 Q HN 0.627 nan 8.270 nan 0.000 0.487 253 S N -0.926 114.354 115.700 -0.699 0.000 2.596 253 S HA -0.008 4.459 4.470 -0.006 0.000 0.260 253 S C 0.820 175.229 174.600 -0.318 0.000 1.336 253 S CA -0.478 57.188 58.200 -0.891 0.000 0.993 253 S CB 0.510 63.404 63.200 -0.508 0.000 0.923 253 S HN 0.347 nan 8.310 nan 0.000 0.567 254 Y N 1.619 121.771 120.300 -0.246 0.000 2.193 254 Y HA -0.178 4.369 4.550 -0.006 0.000 0.285 254 Y C 2.889 178.742 175.900 -0.079 0.000 1.166 254 Y CA 2.233 60.274 58.100 -0.099 0.000 1.181 254 Y CB -0.778 37.696 38.460 0.024 0.000 0.976 254 Y HN 0.811 nan 8.280 nan 0.000 0.520 255 S N -1.221 114.526 115.700 0.078 0.000 2.400 255 S HA -0.205 4.262 4.470 -0.006 0.000 0.232 255 S C 2.126 176.696 174.600 -0.050 0.000 1.025 255 S CA 1.856 60.078 58.200 0.036 0.000 0.993 255 S CB -0.455 62.758 63.200 0.021 0.000 0.808 255 S HN 0.570 nan 8.310 nan 0.000 0.478 256 S N 0.667 116.314 115.700 -0.088 0.000 2.404 256 S HA 0.257 4.723 4.470 -0.006 0.000 0.223 256 S C 1.487 176.037 174.600 -0.084 0.000 1.040 256 S CA 0.874 59.038 58.200 -0.060 0.000 0.957 256 S CB -0.085 63.095 63.200 -0.033 0.000 0.826 256 S HN 0.815 nan 8.310 nan 0.000 0.491 257 I N -2.143 118.341 120.570 -0.142 0.000 3.994 257 I HA 0.537 4.704 4.170 -0.006 0.000 0.323 257 I C 0.869 176.823 176.117 -0.271 0.000 1.501 257 I CA -0.268 60.948 61.300 -0.141 0.000 1.112 257 I CB -0.115 37.858 38.000 -0.044 0.000 1.254 257 I HN 0.280 nan 8.210 nan 0.000 0.495 258 G N 3.054 111.543 108.800 -0.518 0.000 2.611 258 G HA2 -0.405 3.551 3.960 -0.006 0.000 0.301 258 G HA3 -0.405 3.551 3.960 -0.006 0.000 0.301 258 G C 0.677 175.175 174.900 -0.670 0.000 1.233 258 G CA 0.907 45.435 45.100 -0.952 0.000 0.993 258 G HN 0.894 nan 8.290 nan 0.000 0.553 259 S N 0.254 115.712 115.700 -0.404 0.000 2.634 259 S HA 0.233 4.699 4.470 -0.006 0.000 0.221 259 S C 1.807 176.316 174.600 -0.151 0.000 0.952 259 S CA 0.864 58.935 58.200 -0.215 0.000 0.930 259 S CB 0.286 63.386 63.200 -0.166 0.000 0.780 259 S HN 0.692 nan 8.310 nan 0.000 0.498 260 R N -0.054 120.373 120.500 -0.121 0.000 2.120 260 R HA 0.022 4.359 4.340 -0.006 0.000 0.234 260 R C 1.734 178.011 176.300 -0.038 0.000 1.123 260 R CA 1.547 57.606 56.100 -0.069 0.000 0.975 260 R CB -0.416 29.855 30.300 -0.049 0.000 0.866 260 R HN 0.535 nan 8.270 nan 0.000 0.446 261 F N 1.295 121.165 119.950 -0.133 0.000 2.128 261 F HA -0.080 4.444 4.527 -0.006 0.000 0.295 261 F C 2.034 177.707 175.800 -0.212 0.000 1.100 261 F CA 1.201 59.127 58.000 -0.123 0.000 1.260 261 F CB -0.061 38.923 39.000 -0.025 0.000 1.009 261 F HN -0.149 nan 8.300 nan 0.000 0.476 262 I N -0.084 120.381 120.570 -0.175 0.000 2.194 262 I HA -0.328 3.839 4.170 -0.006 0.000 0.246 262 I C 2.154 178.048 176.117 -0.372 0.000 1.093 262 I CA 1.246 62.150 61.300 -0.659 0.000 1.355 262 I CB -0.457 37.178 38.000 -0.609 0.000 1.046 262 I HN 0.249 nan 8.210 nan 0.000 0.413 263 Q N -0.189 119.483 119.800 -0.214 0.000 2.297 263 Q HA 0.023 4.360 4.340 -0.006 0.000 0.203 263 Q C 1.269 177.247 176.000 -0.036 0.000 0.931 263 Q CA 0.885 56.614 55.803 -0.125 0.000 0.885 263 Q CB -0.048 28.634 28.738 -0.094 0.000 0.991 263 Q HN 0.480 nan 8.270 nan 0.000 0.498 264 N N -0.276 118.388 118.700 -0.059 0.000 2.205 264 N HA 0.005 4.742 4.740 -0.006 0.000 0.201 264 N C 1.017 176.480 175.510 -0.079 0.000 1.128 264 N CA 0.546 53.619 53.050 0.038 0.000 0.867 264 N CB 0.607 39.059 38.487 -0.058 0.000 0.996 264 N HN 0.234 nan 8.380 nan 0.000 0.503 265 T N -3.881 110.536 114.554 -0.227 0.000 3.057 265 T HA 0.271 4.618 4.350 -0.006 0.000 0.254 265 T C 1.474 176.102 174.700 -0.119 0.000 1.094 265 T CA 0.609 62.422 62.100 -0.478 0.000 1.088 265 T CB 0.333 68.475 68.868 -1.211 0.000 0.934 265 T HN 0.180 nan 8.240 nan 0.000 0.497 266 G N 0.374 109.256 108.800 0.138 0.000 2.175 266 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.244 266 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.244 266 G C 0.544 175.540 174.900 0.160 0.000 0.982 266 G CA 0.219 45.453 45.100 0.224 0.000 0.641 266 G HN 0.536 nan 8.290 nan 0.000 0.527 267 Y N 1.145 121.526 120.300 0.135 0.000 2.242 267 Y HA -0.083 4.463 4.550 -0.006 0.000 0.291 267 Y C 2.721 178.715 175.900 0.157 0.000 1.137 267 Y CA 1.815 60.025 58.100 0.183 0.000 1.181 267 Y CB -0.238 38.333 38.460 0.184 0.000 0.989 267 Y HN 0.317 nan 8.280 nan 0.000 0.527 268 N N 0.722 119.534 118.700 0.187 0.000 2.166 268 N HA -0.160 4.576 4.740 -0.006 0.000 0.186 268 N C 1.676 177.116 175.510 -0.117 0.000 1.019 268 N CA 1.692 54.678 53.050 -0.106 0.000 0.856 268 N CB -0.417 37.722 38.487 -0.579 0.000 0.993 268 N HN 0.552 nan 8.380 nan 0.000 0.426 269 K N -0.506 119.811 120.400 -0.138 0.000 2.211 269 K HA -0.093 4.224 4.320 -0.006 0.000 0.203 269 K C 1.670 178.120 176.600 -0.249 0.000 1.050 269 K CA 0.849 56.992 56.287 -0.238 0.000 0.945 269 K CB -0.413 31.868 32.500 -0.364 0.000 0.732 269 K HN 0.191 nan 8.250 nan 0.000 0.451 270 W N 1.648 122.926 121.300 -0.036 0.000 2.443 270 W HA 0.123 4.780 4.660 -0.005 0.000 0.296 270 W C 2.735 179.257 176.519 0.005 0.000 1.202 270 W CA 0.881 58.212 57.345 -0.023 0.000 1.312 270 W CB -0.271 29.169 29.460 -0.033 0.000 1.120 270 W HN 0.164 nan 8.180 nan 0.000 0.536 271 A N 0.153 123.138 122.820 0.274 0.000 1.940 271 A HA -0.292 4.025 4.320 -0.006 0.000 0.219 271 A C 1.641 179.333 177.584 0.180 0.000 1.176 271 A CA 2.366 54.533 52.037 0.216 0.000 0.631 271 A CB -0.980 18.201 19.000 0.302 0.000 0.814 271 A HN 0.262 nan 8.150 nan 0.000 0.446 272 D N -0.827 119.684 120.400 0.185 0.000 2.219 272 D HA -0.093 4.544 4.640 -0.006 0.000 0.205 272 D C 1.859 178.198 176.300 0.065 0.000 0.970 272 D CA 1.788 55.888 54.000 0.166 0.000 0.851 272 D CB -0.026 40.851 40.800 0.129 0.000 0.943 272 D HN 0.538 nan 8.370 nan 0.000 0.488 273 T N -3.762 110.810 114.554 0.029 0.000 3.092 273 T HA 0.203 4.550 4.350 -0.006 0.000 0.258 273 T C 0.817 175.536 174.700 0.032 0.000 1.031 273 T CA -0.379 61.725 62.100 0.007 0.000 0.925 273 T CB 0.123 68.964 68.868 -0.045 0.000 1.036 273 T HN -0.074 nan 8.240 nan 0.000 0.544 274 N N 2.147 120.876 118.700 0.048 0.000 2.377 274 N HA 0.136 4.872 4.740 -0.006 0.000 0.259 274 N C -0.663 174.840 175.510 -0.012 0.000 1.332 274 N CA -0.238 52.829 53.050 0.028 0.000 0.877 274 N CB 0.473 38.992 38.487 0.053 0.000 1.299 274 N HN 0.228 nan 8.380 nan 0.000 0.501 275 N N 1.132 119.832 118.700 0.000 0.000 2.705 275 N HA -0.213 4.524 4.740 -0.006 0.000 0.255 275 N C -0.511 174.972 175.510 -0.045 0.000 1.008 275 N CA 0.864 53.905 53.050 -0.016 0.000 0.742 275 N CB -0.920 37.561 38.487 -0.011 0.000 0.906 275 N HN 0.517 nan 8.380 nan 0.000 0.541 276 M N 0.725 120.305 119.600 -0.034 0.000 2.326 276 M HA 0.449 4.926 4.480 -0.006 0.000 0.306 276 M C -0.710 175.569 176.300 -0.034 0.000 1.054 276 M CA -0.646 54.622 55.300 -0.054 0.000 0.922 276 M CB 1.639 34.203 32.600 -0.059 0.000 1.632 276 M HN 0.051 nan 8.290 nan 0.000 0.436 277 I N 5.066 125.580 120.570 -0.094 0.000 2.396 277 I HA 0.319 4.486 4.170 -0.006 0.000 0.292 277 I C -0.473 175.609 176.117 -0.058 0.000 0.999 277 I CA -0.721 60.492 61.300 -0.146 0.000 1.310 277 I CB 1.266 39.064 38.000 -0.336 0.000 1.404 277 I HN 0.529 nan 8.210 nan 0.000 0.496 278 I N 6.914 127.476 120.570 -0.013 0.000 2.354 278 I HA 0.245 4.411 4.170 -0.006 0.000 0.286 278 I C -0.312 175.643 176.117 -0.271 0.000 1.007 278 I CA -0.642 60.577 61.300 -0.134 0.000 1.167 278 I CB 1.206 39.129 38.000 -0.129 0.000 1.320 278 I HN 0.334 nan 8.210 nan 0.000 0.458 279 L N 8.403 129.450 121.223 -0.292 0.000 2.305 279 L HA 0.334 4.670 4.340 -0.006 0.000 0.281 279 L C -1.223 175.510 176.870 -0.228 0.000 1.085 279 L CA 0.119 54.863 54.840 -0.160 0.000 0.813 279 L CB 0.477 42.467 42.059 -0.115 0.000 1.157 279 L HN 0.309 nan 8.230 nan 0.000 0.436 280 Y N 5.829 126.256 120.300 0.211 0.000 2.919 280 Y HA 0.448 4.994 4.550 -0.006 0.000 0.341 280 Y C -2.166 173.929 175.900 0.326 0.000 1.045 280 Y CA -2.345 55.907 58.100 0.254 0.000 1.218 280 Y CB 0.375 39.030 38.460 0.325 0.000 1.137 280 Y HN 0.587 nan 8.280 nan 0.000 0.577 281 P HA 0.068 nan 4.420 nan 0.000 0.269 281 P C -0.628 177.054 177.300 0.637 0.000 1.215 281 P CA -0.116 63.242 63.100 0.430 0.000 0.780 281 P CB 0.731 32.587 31.700 0.260 0.000 0.898 282 Q N 0.931 121.038 119.800 0.512 0.000 2.330 282 Q HA 0.615 4.952 4.340 -0.006 0.000 0.269 282 Q C -0.305 175.749 176.000 0.091 0.000 1.022 282 Q CA -0.651 55.399 55.803 0.411 0.000 0.796 282 Q CB 2.482 31.352 28.738 0.219 0.000 1.271 282 Q HN 0.446 nan 8.270 nan 0.000 0.450 283 A N 2.872 125.576 122.820 -0.194 0.000 2.275 283 A HA 0.828 5.145 4.320 -0.006 0.000 0.282 283 A C -0.356 177.065 177.584 -0.273 0.000 1.275 283 A CA -0.357 51.334 52.037 -0.577 0.000 0.842 283 A CB 0.670 19.014 19.000 -1.094 0.000 1.280 283 A HN 0.741 nan 8.150 nan 0.000 0.508 284 I N -1.357 119.040 120.570 -0.289 0.000 2.841 284 I HA 0.446 4.612 4.170 -0.006 0.000 0.298 284 I C -2.789 173.188 176.117 -0.234 0.000 1.304 284 I CA -2.262 58.918 61.300 -0.200 0.000 1.019 284 I CB 2.587 40.502 38.000 -0.142 0.000 1.282 284 I HN 0.346 nan 8.210 nan 0.000 0.432 285 P HA 0.165 nan 4.420 nan 0.000 0.266 285 P C -1.717 175.364 177.300 -0.366 0.000 1.195 285 P CA 0.293 63.192 63.100 -0.334 0.000 0.768 285 P CB 0.333 31.898 31.700 -0.225 0.000 0.838 286 D N 1.858 121.928 120.400 -0.550 0.000 2.386 286 D HA 0.166 4.802 4.640 -0.006 0.000 0.247 286 D C -0.693 175.347 176.300 -0.432 0.000 1.336 286 D CA -0.437 53.360 54.000 -0.337 0.000 0.976 286 D CB 0.251 40.939 40.800 -0.186 0.000 1.257 286 D HN 0.213 nan 8.370 nan 0.000 0.570 287 Y N 1.235 121.473 120.300 -0.103 0.000 2.490 287 Y HA 0.187 4.733 4.550 -0.005 0.000 0.281 287 Y C 1.049 176.867 175.900 -0.136 0.000 1.174 287 Y CA -0.042 57.993 58.100 -0.108 0.000 1.295 287 Y CB 0.383 38.799 38.460 -0.073 0.000 1.062 287 Y HN 0.192 nan 8.280 nan 0.000 0.522 288 T N 2.326 116.835 114.554 -0.074 0.000 2.851 288 T HA 0.264 4.611 4.350 -0.006 0.000 0.298 288 T C 0.310 174.680 174.700 -0.551 0.000 0.977 288 T CA -0.308 61.647 62.100 -0.242 0.000 1.126 288 T CB 0.645 69.385 68.868 -0.215 0.000 0.916 288 T HN 0.020 nan 8.240 nan 0.000 0.529 289 I N 4.565 124.890 120.570 -0.408 0.000 2.496 289 I HA 0.197 4.364 4.170 -0.006 0.000 0.285 289 I C 0.600 176.433 176.117 -0.473 0.000 1.080 289 I CA -0.277 60.821 61.300 -0.336 0.000 1.404 289 I CB 0.335 38.261 38.000 -0.123 0.000 1.403 289 I HN 0.538 nan 8.210 nan 0.000 0.539 290 H N 4.340 123.425 119.070 0.025 0.000 2.747 290 H HA 0.515 5.067 4.556 -0.006 0.000 0.371 290 H C -0.367 174.965 175.328 0.005 0.000 1.161 290 H CA -1.001 55.056 56.048 0.015 0.000 1.167 290 H CB 1.810 31.566 29.762 -0.011 0.000 1.732 290 H HN 0.633 nan 8.280 nan 0.000 0.544 291 A N 2.594 125.479 122.820 0.108 0.000 2.477 291 A HA 0.426 4.742 4.320 -0.006 0.000 0.246 291 A C 0.617 178.166 177.584 -0.058 0.000 1.078 291 A CA -0.207 51.849 52.037 0.031 0.000 0.770 291 A CB -0.563 18.456 19.000 0.031 0.000 1.011 291 A HN 0.622 nan 8.150 nan 0.000 0.494 292 I N -2.601 117.903 120.570 -0.111 0.000 3.133 292 I HA 0.438 4.605 4.170 -0.006 0.000 0.311 292 I C 0.588 176.635 176.117 -0.118 0.000 1.072 292 I CA -1.247 59.873 61.300 -0.300 0.000 1.015 292 I CB 0.951 38.657 38.000 -0.490 0.000 1.233 292 I HN 0.700 nan 8.210 nan 0.000 0.473 293 W N 0.838 122.016 121.300 -0.204 0.000 2.321 293 W HA -0.104 4.554 4.660 -0.005 0.000 0.306 293 W C 0.967 177.444 176.519 -0.069 0.000 1.217 293 W CA 1.109 58.377 57.345 -0.128 0.000 1.257 293 W CB -0.881 28.488 29.460 -0.152 0.000 1.145 293 W HN 0.622 nan 8.180 nan 0.000 0.509 294 N N -1.742 117.061 118.700 0.172 0.000 2.287 294 N HA 0.307 5.043 4.740 -0.006 0.000 0.289 294 N C 0.389 176.056 175.510 0.263 0.000 1.066 294 N CA 0.673 53.828 53.050 0.176 0.000 0.841 294 N CB 1.772 40.363 38.487 0.173 0.000 1.599 294 N HN 0.108 nan 8.380 nan 0.000 0.476 295 G N 1.434 110.374 108.800 0.233 0.000 2.141 295 G HA2 -0.008 3.949 3.960 -0.006 0.000 0.242 295 G HA3 -0.008 3.949 3.960 -0.006 0.000 0.242 295 G C 0.791 175.791 174.900 0.167 0.000 0.982 295 G CA 0.703 45.939 45.100 0.226 0.000 0.662 295 G HN 1.555 nan 8.290 nan 0.000 0.527 296 G N -1.972 106.901 108.800 0.121 0.000 3.035 296 G HA2 0.274 4.231 3.960 -0.006 0.000 0.242 296 G HA3 0.274 4.231 3.960 -0.006 0.000 0.242 296 G C 0.653 175.597 174.900 0.073 0.000 1.524 296 G CA 1.687 46.834 45.100 0.079 0.000 1.038 296 G HN 2.196 nan 8.290 nan 0.000 0.561 297 V N -1.737 118.226 119.914 0.082 0.000 3.040 297 V HA 0.981 5.097 4.120 -0.006 0.000 0.312 297 V C -0.657 175.496 176.094 0.097 0.000 1.115 297 V CA -0.574 61.767 62.300 0.068 0.000 0.998 297 V CB 1.857 33.708 31.823 0.047 0.000 1.042 297 V HN 1.973 nan 8.190 nan 0.000 0.433 298 L N 2.500 123.788 121.223 0.108 0.000 2.592 298 L HA 0.727 5.063 4.340 -0.006 0.000 0.258 298 L C 0.114 177.110 176.870 0.210 0.000 0.926 298 L CA 0.395 55.334 54.840 0.165 0.000 0.885 298 L CB 2.350 44.491 42.059 0.137 0.000 1.380 298 L HN 1.253 nan 8.230 nan 0.000 0.415 299 S N 1.550 117.292 115.700 0.070 0.000 2.686 299 S HA 0.535 5.002 4.470 -0.006 0.000 0.270 299 S C -0.030 174.400 174.600 -0.283 0.000 1.194 299 S CA -0.417 57.706 58.200 -0.127 0.000 0.990 299 S CB 1.124 64.242 63.200 -0.137 0.000 1.029 299 S HN 0.652 nan 8.310 nan 0.000 0.560 300 N N 0.994 119.297 118.700 -0.661 0.000 2.757 300 N HA 0.337 5.073 4.740 -0.006 0.000 0.296 300 N C -1.882 173.224 175.510 -0.673 0.000 1.874 300 N CA -2.292 50.161 53.050 -0.995 0.000 0.885 300 N CB 0.747 38.131 38.487 -1.837 0.000 1.242 300 N HN 0.339 nan 8.380 nan 0.000 0.488 301 P HA -0.077 nan 4.420 nan 0.000 0.219 301 P C 0.169 177.211 177.300 -0.430 0.000 1.146 301 P CA 1.064 63.765 63.100 -0.666 0.000 0.808 301 P CB 0.431 31.957 31.700 -0.291 0.000 0.779 302 N N -0.604 117.939 118.700 -0.261 0.000 2.398 302 N HA 0.065 4.802 4.740 -0.006 0.000 0.188 302 N C 1.273 176.689 175.510 -0.157 0.000 1.122 302 N CA 0.973 53.944 53.050 -0.131 0.000 0.866 302 N CB -0.389 38.083 38.487 -0.025 0.000 0.970 302 N HN 0.182 nan 8.380 nan 0.000 0.462 303 G N 1.126 109.762 108.800 -0.274 0.000 2.246 303 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.273 303 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.273 303 G C 0.236 175.009 174.900 -0.212 0.000 1.055 303 G CA 0.058 44.996 45.100 -0.270 0.000 0.851 303 G HN 0.357 nan 8.290 nan 0.000 0.500 304 c N -0.806 117.705 118.600 -0.149 0.000 2.656 304 c HA 0.527 5.094 4.570 -0.006 0.000 0.391 304 c C 1.306 175.396 174.090 0.000 0.000 1.300 304 c CA -0.822 55.540 56.329 0.054 0.000 2.302 304 c CB -0.182 42.567 42.510 0.398 0.000 2.655 304 c HN 0.488 nan 8.230 nan 0.000 0.656 305 W N 0.551 122.007 121.300 0.261 0.000 2.150 305 W HA 0.228 4.885 4.660 -0.006 0.000 0.341 305 W C 0.524 177.328 176.519 0.474 0.000 1.276 305 W CA 0.130 57.632 57.345 0.262 0.000 1.238 305 W CB 0.228 29.762 29.460 0.123 0.000 1.128 305 W HN 0.539 nan 8.180 nan 0.000 0.581 306 D N 3.256 124.047 120.400 0.652 0.000 2.402 306 D HA 0.012 4.649 4.640 -0.006 0.000 0.235 306 D C 0.315 176.731 176.300 0.194 0.000 1.226 306 D CA -0.309 53.956 54.000 0.442 0.000 0.918 306 D CB 0.028 41.076 40.800 0.413 0.000 1.043 306 D HN 0.477 nan 8.370 nan 0.000 0.506 307 W N 3.959 125.133 121.300 -0.210 0.000 2.846 307 W HA 0.201 4.857 4.660 -0.006 0.000 0.391 307 W C -0.042 176.160 176.519 -0.528 0.000 1.011 307 W CA -0.268 56.916 57.345 -0.270 0.000 1.832 307 W CB -0.920 28.376 29.460 -0.273 0.000 1.151 307 W HN 0.182 nan 8.180 nan 0.000 0.582 308 V N -2.097 116.951 119.914 -1.443 0.000 3.502 308 V HA 0.624 4.741 4.120 -0.006 0.000 0.288 308 V C 1.064 176.043 176.094 -1.857 0.000 1.461 308 V CA 0.661 61.985 62.300 -1.626 0.000 1.029 308 V CB -0.026 30.585 31.823 -2.020 0.000 0.843 308 V HN 0.315 nan 8.190 nan 0.000 0.438 309 G N -0.785 106.876 108.800 -1.898 0.000 2.131 309 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.201 309 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.201 309 G C 0.377 174.712 174.900 -0.942 0.000 1.000 309 G CA 0.215 44.278 45.100 -1.729 0.000 0.680 309 G HN 0.345 nan 8.290 nan 0.000 0.514 310 W N -0.174 120.582 121.300 -0.907 0.000 2.321 310 W HA -0.047 4.611 4.660 -0.004 0.000 0.306 310 W C 1.600 177.481 176.519 -1.065 0.000 1.217 310 W CA 1.789 58.511 57.345 -1.039 0.000 1.257 310 W CB -0.417 28.118 29.460 -1.540 0.000 1.145 310 W HN 0.596 nan 8.180 nan 0.000 0.509 311 Y N -0.322 119.898 120.300 -0.134 0.000 2.720 311 Y HA 0.520 5.067 4.550 -0.005 0.000 0.268 311 Y C 0.952 176.791 175.900 -0.102 0.000 1.142 311 Y CA 0.113 58.123 58.100 -0.151 0.000 1.193 311 Y CB 0.253 38.645 38.460 -0.113 0.000 1.176 311 Y HN -0.148 nan 8.280 nan 0.000 0.542 312 G N -0.386 108.370 108.800 -0.074 0.000 2.343 312 G HA2 0.058 4.015 3.960 -0.006 0.000 0.298 312 G HA3 0.058 4.015 3.960 -0.006 0.000 0.298 312 G C 0.239 175.142 174.900 0.006 0.000 1.644 312 G CA -0.321 44.775 45.100 -0.006 0.000 0.958 312 G HN 0.088 nan 8.290 nan 0.000 0.702 313 S N -0.119 115.656 115.700 0.126 0.000 2.447 313 S HA -0.109 4.358 4.470 -0.006 0.000 0.233 313 S C 1.440 176.289 174.600 0.415 0.000 1.006 313 S CA 1.620 60.032 58.200 0.352 0.000 0.957 313 S CB -0.170 63.146 63.200 0.194 0.000 0.773 313 S HN 1.259 nan 8.310 nan 0.000 0.507 314 N N 1.340 120.167 118.700 0.210 0.000 2.279 314 N HA 0.421 5.158 4.740 -0.006 0.000 0.226 314 N C 1.060 176.695 175.510 0.209 0.000 1.126 314 N CA 0.328 53.458 53.050 0.133 0.000 0.846 314 N CB -0.155 38.357 38.487 0.041 0.000 1.050 314 N HN 0.366 nan 8.380 nan 0.000 0.502 315 A N 1.347 124.354 122.820 0.312 0.000 1.940 315 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 315 A C 1.421 179.184 177.584 0.298 0.000 1.176 315 A CA 1.872 54.041 52.037 0.220 0.000 0.631 315 A CB -0.435 18.527 19.000 -0.063 0.000 0.814 315 A HN 0.535 nan 8.150 nan 0.000 0.446 316 D N -1.224 119.422 120.400 0.409 0.000 2.388 316 D HA 0.158 4.795 4.640 -0.006 0.000 0.221 316 D C 0.410 176.884 176.300 0.290 0.000 1.133 316 D CA -0.078 54.110 54.000 0.313 0.000 0.831 316 D CB -0.241 40.655 40.800 0.160 0.000 0.962 316 D HN 0.559 nan 8.370 nan 0.000 0.502 317 Q N -0.180 119.721 119.800 0.169 0.000 2.306 317 Q HA 0.509 4.846 4.340 -0.006 0.000 0.269 317 Q C 0.031 176.051 176.000 0.034 0.000 1.053 317 Q CA -1.138 54.684 55.803 0.032 0.000 0.879 317 Q CB 2.396 31.017 28.738 -0.194 0.000 1.344 317 Q HN 0.085 nan 8.270 nan 0.000 0.464 318 I N 1.168 121.665 120.570 -0.122 0.000 2.741 318 I HA -0.047 4.119 4.170 -0.006 0.000 0.288 318 I C 1.161 177.301 176.117 0.038 0.000 1.192 318 I CA 1.440 62.634 61.300 -0.176 0.000 1.426 318 I CB -0.110 37.706 38.000 -0.308 0.000 1.367 318 I HN 1.043 nan 8.210 nan 0.000 0.563 319 G N 4.076 113.002 108.800 0.210 0.000 2.254 319 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.225 319 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.225 319 G C 0.704 175.697 174.900 0.154 0.000 1.003 319 G CA -0.290 44.903 45.100 0.155 0.000 0.622 319 G HN 1.055 nan 8.290 nan 0.000 0.507 320 G N 0.411 109.318 108.800 0.178 0.000 2.187 320 G HA2 0.420 4.376 3.960 -0.006 0.000 0.239 320 G HA3 0.420 4.376 3.960 -0.006 0.000 0.239 320 G C 1.488 176.486 174.900 0.162 0.000 1.200 320 G CA 1.120 46.325 45.100 0.174 0.000 0.888 320 G HN 1.606 nan 8.290 nan 0.000 0.482 321 V N 0.604 120.598 119.914 0.134 0.000 2.427 321 V HA -0.194 3.923 4.120 -0.006 0.000 0.248 321 V C 2.174 178.331 176.094 0.105 0.000 1.051 321 V CA 2.189 64.550 62.300 0.101 0.000 1.048 321 V CB -0.715 31.147 31.823 0.066 0.000 0.666 321 V HN 0.755 nan 8.190 nan 0.000 0.456 322 Q N -0.326 119.561 119.800 0.144 0.000 2.083 322 Q HA 0.006 4.343 4.340 -0.006 0.000 0.198 322 Q C 2.380 178.458 176.000 0.130 0.000 0.969 322 Q CA 1.741 57.650 55.803 0.178 0.000 0.838 322 Q CB -0.235 28.683 28.738 0.300 0.000 0.900 322 Q HN 0.602 nan 8.270 nan 0.000 0.436 323 M N 0.377 120.048 119.600 0.119 0.000 2.117 323 M HA -0.138 4.339 4.480 -0.006 0.000 0.262 323 M C 2.417 178.677 176.300 -0.066 0.000 1.065 323 M CA 1.414 56.736 55.300 0.036 0.000 1.114 323 M CB -0.497 32.209 32.600 0.176 0.000 1.361 323 M HN 0.219 nan 8.290 nan 0.000 0.408 324 A N 0.520 123.359 122.820 0.033 0.000 1.940 324 A HA -0.064 4.252 4.320 -0.006 0.000 0.219 324 A C 2.382 179.977 177.584 0.018 0.000 1.176 324 A CA 2.006 54.052 52.037 0.016 0.000 0.631 324 A CB -0.816 18.242 19.000 0.097 0.000 0.814 324 A HN 0.510 nan 8.150 nan 0.000 0.446 325 A N -0.122 122.737 122.820 0.064 0.000 1.873 325 A HA -0.024 4.293 4.320 -0.006 0.000 0.215 325 A C 2.119 179.766 177.584 0.104 0.000 1.186 325 A CA 1.432 53.538 52.037 0.115 0.000 0.616 325 A CB -0.558 18.526 19.000 0.139 0.000 0.823 325 A HN 0.484 nan 8.150 nan 0.000 0.442 326 I N -0.435 120.165 120.570 0.050 0.000 2.179 326 I HA -0.198 3.968 4.170 -0.006 0.000 0.242 326 I C 2.304 178.413 176.117 -0.015 0.000 1.088 326 I CA 1.026 62.336 61.300 0.017 0.000 1.357 326 I CB -0.324 37.645 38.000 -0.051 0.000 1.051 326 I HN 0.133 nan 8.210 nan 0.000 0.409 327 V N 1.170 121.030 119.914 -0.089 0.000 2.407 327 V HA -0.230 3.887 4.120 -0.006 0.000 0.248 327 V C 2.569 178.604 176.094 -0.097 0.000 1.055 327 V CA 2.144 64.338 62.300 -0.178 0.000 1.049 327 V CB -1.363 30.200 31.823 -0.434 0.000 0.662 327 V HN 0.594 nan 8.190 nan 0.000 0.455 328 G N -1.114 107.683 108.800 -0.005 0.000 2.418 328 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.217 328 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.217 328 G C 1.481 176.408 174.900 0.044 0.000 1.158 328 G CA 0.776 45.938 45.100 0.103 0.000 0.771 328 G HN 0.540 nan 8.290 nan 0.000 0.545 329 Q N -0.255 119.502 119.800 -0.072 0.000 2.084 329 Q HA -0.063 4.273 4.340 -0.006 0.000 0.202 329 Q C 2.865 178.706 176.000 -0.265 0.000 0.978 329 Q CA 1.369 56.967 55.803 -0.342 0.000 0.844 329 Q CB -0.272 28.326 28.738 -0.234 0.000 0.898 329 Q HN 0.378 nan 8.270 nan 0.000 0.426 330 V N 1.430 121.242 119.914 -0.170 0.000 2.287 330 V HA -0.293 3.824 4.120 -0.006 0.000 0.248 330 V C 2.055 178.061 176.094 -0.148 0.000 1.053 330 V CA 1.915 64.109 62.300 -0.177 0.000 1.027 330 V CB -0.460 31.214 31.823 -0.247 0.000 0.646 330 V HN 0.315 nan 8.190 nan 0.000 0.447 331 K N -0.328 120.002 120.400 -0.115 0.000 2.097 331 K HA -0.263 4.053 4.320 -0.006 0.000 0.206 331 K C 2.260 178.840 176.600 -0.033 0.000 1.049 331 K CA 1.661 57.910 56.287 -0.063 0.000 0.933 331 K CB -0.204 32.282 32.500 -0.024 0.000 0.717 331 K HN 0.378 nan 8.250 nan 0.000 0.442 332 Q N 1.525 121.297 119.800 -0.047 0.000 2.050 332 Q HA -0.097 4.240 4.340 -0.006 0.000 0.202 332 Q C 1.800 177.772 176.000 -0.045 0.000 0.980 332 Q CA 1.524 57.302 55.803 -0.042 0.000 0.840 332 Q CB -0.226 28.424 28.738 -0.146 0.000 0.898 332 Q HN 0.306 nan 8.270 nan 0.000 0.424 333 I N 0.153 120.684 120.570 -0.065 0.000 2.163 333 I HA -0.229 3.938 4.170 -0.006 0.000 0.243 333 I C 2.039 178.216 176.117 0.100 0.000 1.085 333 I CA 1.424 62.771 61.300 0.077 0.000 1.347 333 I CB -0.370 37.624 38.000 -0.010 0.000 1.044 333 I HN 0.276 nan 8.210 nan 0.000 0.408 334 V N -1.788 118.136 119.914 0.016 0.000 3.573 334 V HA -0.022 4.094 4.120 -0.006 0.000 0.270 334 V C 2.212 178.346 176.094 0.067 0.000 1.221 334 V CA 1.154 63.469 62.300 0.024 0.000 1.163 334 V CB -0.664 31.125 31.823 -0.058 0.000 0.847 334 V HN 0.483 nan 8.190 nan 0.000 0.468 335 S N 0.797 116.527 115.700 0.051 0.000 2.515 335 S HA 0.095 4.562 4.470 -0.006 0.000 0.231 335 S C 1.723 176.367 174.600 0.073 0.000 0.987 335 S CA 0.948 59.182 58.200 0.057 0.000 0.936 335 S CB -0.482 62.736 63.200 0.030 0.000 0.766 335 S HN 0.793 nan 8.310 nan 0.000 0.528 336 G N 0.402 109.251 108.800 0.083 0.000 3.141 336 G HA2 0.222 4.178 3.960 -0.006 0.000 0.218 336 G HA3 0.222 4.178 3.960 -0.006 0.000 0.218 336 G C -0.023 174.954 174.900 0.127 0.000 1.170 336 G CA -0.689 44.448 45.100 0.062 0.000 0.769 336 G HN 0.469 nan 8.290 nan 0.000 0.546 337 F N 2.224 122.179 119.950 0.008 0.000 2.608 337 F HA 0.214 4.738 4.527 -0.005 0.000 0.380 337 F C 0.574 176.376 175.800 0.004 0.000 1.083 337 F CA -0.667 57.340 58.000 0.011 0.000 1.266 337 F CB 0.661 39.665 39.000 0.007 0.000 1.076 337 F HN 0.045 nan 8.300 nan 0.000 0.574 338 Q N 0.000 119.469 119.800 -0.552 0.000 2.315 338 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 338 Q CA 0.000 55.502 55.803 -0.502 0.000 1.022 338 Q CB 0.000 28.591 28.738 -0.245 0.000 1.108 338 Q HN 0.000 nan 8.270 nan 0.000 0.481