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 3lq5_1_A DATA FIRST_RESID 6 DATA SEQUENCE DSVECPFCDE VSKYEKLAKI GQXXFGEVFK ARHRKTGQKV ALKKVLMENE DATA SEQUENCE KEGFPITALR EIKILQLLKH ENVVNLIEIC RTKXXXXXXX XGSIYLVFDF DATA SEQUENCE CEHDLAGLLS NVLVKFTLSE IKRVMQMLLN GLYYIHRNKI LHRDMKAANV DATA SEQUENCE LITRDGVLKL ADFGLARAFS LAXXXXPNRY XNRVVTLWYR PPELLLGERD DATA SEQUENCE YGPPIDLWGA GCIMAEMWTR SPIMQGNTEQ HQLALISQLC GSITPEVWPN DATA SEQUENCE VDNYELYEKL ELVKGQKRKV KDRLKAYVRD PYALDLIDKL LVLDPAQRID DATA SEQUENCE SDDALNHDFF WSDPMPSDLK GM 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.295 176.300 -0.008 0.000 2.045 6 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 6 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 7 S N -0.421 115.272 115.700 -0.010 0.000 2.607 7 S HA 0.796 5.266 4.470 -0.000 0.000 0.303 7 S C -0.921 173.669 174.600 -0.017 0.000 1.086 7 S CA -0.588 57.605 58.200 -0.012 0.000 0.995 7 S CB 1.250 64.442 63.200 -0.013 0.000 1.084 7 S HN 0.498 nan 8.310 nan 0.000 0.507 8 V N 2.931 122.834 119.914 -0.019 0.000 2.547 8 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 8 V C 0.059 176.131 176.094 -0.037 0.000 1.040 8 V CA -0.908 61.377 62.300 -0.025 0.000 0.913 8 V CB 1.445 33.255 31.823 -0.022 0.000 0.992 8 V HN 0.942 nan 8.190 nan 0.000 0.449 9 E N 2.135 122.306 120.200 -0.047 0.000 2.384 9 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 9 E C -0.563 175.983 176.600 -0.091 0.000 1.012 9 E CA 0.244 56.602 56.400 -0.070 0.000 0.901 9 E CB 0.726 30.380 29.700 -0.076 0.000 0.967 9 E HN 0.805 nan 8.360 nan 0.000 0.435 10 C N 8.302 127.533 119.300 -0.114 0.000 3.355 10 C HA 0.382 4.842 4.460 -0.000 0.000 0.287 10 C C -1.904 172.973 174.990 -0.189 0.000 1.036 10 C CA -1.022 57.916 59.018 -0.134 0.000 1.246 10 C CB -0.195 27.505 27.740 -0.066 0.000 1.754 10 C HN 0.771 nan 8.230 nan 0.000 0.592 11 P HA 0.052 nan 4.420 nan 0.000 0.221 11 P C 0.427 177.489 177.300 -0.397 0.000 1.150 11 P CA 1.284 64.079 63.100 -0.508 0.000 0.800 11 P CB 0.027 31.154 31.700 -0.954 0.000 0.787 12 F N -2.560 117.390 119.950 -0.001 0.000 2.791 12 F HA 0.323 4.849 4.527 -0.000 0.000 0.308 12 F C 0.240 176.043 175.800 0.005 0.000 1.138 12 F CA -1.084 56.917 58.000 0.001 0.000 1.294 12 F CB -0.503 38.494 39.000 -0.005 0.000 0.975 12 F HN -0.149 nan 8.300 nan 0.000 0.512 13 C N 1.175 120.544 119.300 0.115 0.000 2.505 13 C HA 0.518 4.977 4.460 -0.000 0.000 0.342 13 C C -0.627 174.405 174.990 0.069 0.000 1.121 13 C CA -0.644 58.429 59.018 0.091 0.000 1.306 13 C CB -0.135 27.642 27.740 0.060 0.000 1.897 13 C HN 0.211 nan 8.230 nan 0.000 0.446 14 D N 2.793 123.247 120.400 0.090 0.000 2.225 14 D HA 0.284 4.923 4.640 -0.000 0.000 0.249 14 D C -0.090 176.262 176.300 0.086 0.000 1.052 14 D CA -0.038 54.006 54.000 0.074 0.000 0.909 14 D CB 1.210 42.058 40.800 0.081 0.000 1.186 14 D HN 0.607 nan 8.370 nan 0.000 0.431 15 E N 0.568 120.803 120.200 0.057 0.000 2.324 15 E HA 0.034 4.384 4.350 -0.000 0.000 0.271 15 E C 0.750 177.402 176.600 0.087 0.000 1.028 15 E CA -0.332 56.110 56.400 0.070 0.000 0.890 15 E CB 1.453 31.174 29.700 0.034 0.000 1.004 15 E HN 0.099 nan 8.360 nan 0.000 0.431 16 V N 3.715 123.721 119.914 0.152 0.000 3.284 16 V HA -0.219 3.901 4.120 -0.000 0.000 0.273 16 V C 1.866 178.009 176.094 0.082 0.000 1.178 16 V CA 2.186 64.594 62.300 0.180 0.000 1.177 16 V CB -0.732 31.184 31.823 0.156 0.000 0.793 16 V HN 0.787 nan 8.190 nan 0.000 0.536 17 S N 0.395 116.105 115.700 0.016 0.000 2.595 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 17 S C 1.657 176.184 174.600 -0.121 0.000 0.974 17 S CA 0.957 59.130 58.200 -0.045 0.000 0.942 17 S CB -0.478 62.700 63.200 -0.038 0.000 0.766 17 S HN 0.922 nan 8.310 nan 0.000 0.536 18 K N -0.496 119.790 120.400 -0.191 0.000 2.426 18 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 18 K C -0.574 175.594 176.600 -0.721 0.000 1.028 18 K CA -0.123 55.894 56.287 -0.451 0.000 1.047 18 K CB -0.157 32.039 32.500 -0.506 0.000 0.821 18 K HN 0.423 nan 8.250 nan 0.000 0.513 19 Y N 1.523 121.702 120.300 -0.201 0.000 2.457 19 Y HA 0.318 4.867 4.550 -0.000 0.000 0.333 19 Y C -0.480 175.317 175.900 -0.172 0.000 1.119 19 Y CA -1.289 56.706 58.100 -0.175 0.000 1.143 19 Y CB 1.696 40.077 38.460 -0.131 0.000 1.230 19 Y HN 0.005 nan 8.280 nan 0.000 0.469 20 E N 2.741 122.945 120.200 0.006 0.000 2.133 20 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 20 E C -1.063 175.497 176.600 -0.066 0.000 0.930 20 E CA -0.789 55.578 56.400 -0.055 0.000 0.770 20 E CB 0.703 30.369 29.700 -0.057 0.000 1.104 20 E HN 0.503 nan 8.360 nan 0.000 0.403 21 K N 3.713 124.030 120.400 -0.138 0.000 2.380 21 K HA 0.082 4.402 4.320 -0.000 0.000 0.267 21 K C 0.531 177.083 176.600 -0.079 0.000 0.990 21 K CA 0.294 56.479 56.287 -0.170 0.000 0.946 21 K CB 0.767 33.054 32.500 -0.356 0.000 0.937 21 K HN 0.633 nan 8.250 nan 0.000 0.491 22 L N 0.109 121.315 121.223 -0.029 0.000 2.885 22 L HA 0.295 4.634 4.340 -0.000 0.000 0.251 22 L C -0.049 176.839 176.870 0.030 0.000 1.071 22 L CA -0.162 54.668 54.840 -0.018 0.000 0.956 22 L CB 0.942 42.964 42.059 -0.062 0.000 1.483 22 L HN 0.746 nan 8.230 nan 0.000 0.525 23 A N 0.422 123.305 122.820 0.104 0.000 2.585 23 A HA 0.355 4.675 4.320 -0.000 0.000 0.299 23 A C -1.228 176.471 177.584 0.192 0.000 1.047 23 A CA -0.606 51.508 52.037 0.127 0.000 0.723 23 A CB 1.066 20.100 19.000 0.057 0.000 1.275 23 A HN -0.022 nan 8.150 nan 0.000 0.408 24 K N 0.697 121.180 120.400 0.138 0.000 2.319 24 K HA 0.515 4.834 4.320 -0.000 0.000 0.265 24 K C 0.847 177.431 176.600 -0.027 0.000 1.000 24 K CA 0.711 56.975 56.287 -0.038 0.000 0.943 24 K CB 0.216 32.675 32.500 -0.067 0.000 0.950 24 K HN 0.944 nan 8.250 nan 0.000 0.485 25 I N -1.764 118.757 120.570 -0.081 0.000 4.983 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.346 25 I C 0.346 176.429 176.117 -0.057 0.000 1.261 25 I CA -0.397 60.889 61.300 -0.024 0.000 1.406 25 I CB 1.172 39.203 38.000 0.052 0.000 1.529 25 I HN 0.568 nan 8.210 nan 0.000 0.524 26 G N 0.563 109.297 108.800 -0.110 0.000 2.682 26 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 26 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 26 G C -1.478 173.350 174.900 -0.120 0.000 1.425 26 G CA -0.390 44.649 45.100 -0.101 0.000 0.807 26 G HN 0.302 nan 8.290 nan 0.000 0.482 31 G N 3.739 112.417 108.800 -0.202 0.000 2.890 31 G HA2 0.256 4.216 3.960 -0.000 0.000 0.199 31 G HA3 0.256 4.216 3.960 -0.000 0.000 0.199 31 G C -1.018 173.895 174.900 0.021 0.000 1.729 31 G CA -0.302 44.902 45.100 0.173 0.000 0.767 31 G HN 0.466 nan 8.290 nan 0.000 0.804 32 E N 0.435 120.637 120.200 0.004 0.000 2.102 32 E HA 0.525 4.875 4.350 -0.000 0.000 0.263 32 E C -1.488 174.949 176.600 -0.272 0.000 0.894 32 E CA -0.300 56.019 56.400 -0.135 0.000 0.746 32 E CB 1.568 31.248 29.700 -0.033 0.000 1.129 32 E HN 0.072 nan 8.360 nan 0.000 0.416 33 V N 5.814 125.471 119.914 -0.428 0.000 2.443 33 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 33 V C -0.757 175.111 176.094 -0.376 0.000 1.021 33 V CA -0.717 61.413 62.300 -0.282 0.000 0.848 33 V CB 0.663 32.403 31.823 -0.138 0.000 0.998 33 V HN 0.503 nan 8.190 nan 0.000 0.424 34 F N 2.375 122.356 119.950 0.051 0.000 2.480 34 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 34 F C 0.422 176.236 175.800 0.024 0.000 1.091 34 F CA -0.850 57.163 58.000 0.022 0.000 0.972 34 F CB 1.511 40.496 39.000 -0.025 0.000 1.150 34 F HN 0.307 nan 8.300 nan 0.000 0.467 35 K N 1.786 122.296 120.400 0.184 0.000 2.237 35 K HA 0.727 5.046 4.320 -0.000 0.000 0.270 35 K C -0.843 175.740 176.600 -0.029 0.000 1.015 35 K CA -0.145 56.137 56.287 -0.010 0.000 0.949 35 K CB 0.766 33.120 32.500 -0.242 0.000 0.976 35 K HN 0.883 nan 8.250 nan 0.000 0.472 36 A N 3.265 126.028 122.820 -0.095 0.000 2.609 36 A HA 0.506 4.826 4.320 -0.000 0.000 0.291 36 A C -1.585 175.994 177.584 -0.008 0.000 1.096 36 A CA -0.916 51.088 52.037 -0.054 0.000 0.684 36 A CB 1.427 20.395 19.000 -0.053 0.000 1.282 36 A HN 0.851 nan 8.150 nan 0.000 0.412 37 R N 1.146 121.681 120.500 0.058 0.000 2.561 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.297 37 R C -1.135 175.272 176.300 0.179 0.000 0.969 37 R CA -0.547 55.613 56.100 0.100 0.000 0.879 37 R CB 1.058 31.369 30.300 0.018 0.000 1.178 37 R HN 0.951 nan 8.270 nan 0.000 0.445 38 H N 4.857 124.006 119.070 0.132 0.000 2.899 38 H HA 0.068 4.623 4.556 -0.000 0.000 0.303 38 H C 0.360 175.636 175.328 -0.086 0.000 1.042 38 H CA 0.682 56.707 56.048 -0.039 0.000 1.479 38 H CB 0.866 30.607 29.762 -0.036 0.000 1.493 38 H HN 0.689 nan 8.280 nan 0.000 0.534 39 R N 3.345 123.605 120.500 -0.401 0.000 2.211 39 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 39 R C 1.429 177.692 176.300 -0.062 0.000 1.144 39 R CA 1.333 57.308 56.100 -0.208 0.000 0.992 39 R CB 0.315 30.462 30.300 -0.256 0.000 0.869 39 R HN 0.599 nan 8.270 nan 0.000 0.462 40 K N -1.242 119.220 120.400 0.103 0.000 2.365 40 K HA 0.033 4.353 4.320 -0.000 0.000 0.195 40 K C 1.573 178.267 176.600 0.157 0.000 1.079 40 K CA 1.229 57.616 56.287 0.166 0.000 0.979 40 K CB 0.851 33.483 32.500 0.219 0.000 0.929 40 K HN 0.206 nan 8.250 nan 0.000 0.523 41 T N -4.629 110.058 114.554 0.220 0.000 2.966 41 T HA 0.228 4.578 4.350 -0.000 0.000 0.254 41 T C 1.397 176.125 174.700 0.046 0.000 0.961 41 T CA 0.570 62.695 62.100 0.041 0.000 0.915 41 T CB 1.036 69.829 68.868 -0.125 0.000 1.186 41 T HN 0.215 nan 8.240 nan 0.000 0.505 42 G N 1.498 110.356 108.800 0.097 0.000 2.217 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 42 G C 0.026 174.969 174.900 0.073 0.000 0.990 42 G CA 0.221 45.361 45.100 0.066 0.000 0.627 42 G HN 0.897 nan 8.290 nan 0.000 0.522 43 Q N 1.351 121.197 119.800 0.077 0.000 2.436 43 Q HA 0.122 4.462 4.340 -0.000 0.000 0.326 43 Q C 0.097 176.174 176.000 0.127 0.000 1.079 43 Q CA 0.461 56.315 55.803 0.085 0.000 1.049 43 Q CB 0.324 29.099 28.738 0.061 0.000 1.047 43 Q HN 0.313 nan 8.270 nan 0.000 0.386 44 K N 3.113 123.562 120.400 0.083 0.000 2.185 44 K HA 0.364 4.684 4.320 -0.000 0.000 0.271 44 K C -0.069 176.603 176.600 0.119 0.000 1.013 44 K CA -0.280 56.025 56.287 0.031 0.000 0.943 44 K CB 1.305 33.746 32.500 -0.098 0.000 0.998 44 K HN 0.544 nan 8.250 nan 0.000 0.468 45 V N -2.744 117.216 119.914 0.076 0.000 3.181 45 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 45 V C -1.092 175.106 176.094 0.173 0.000 1.214 45 V CA -1.299 61.078 62.300 0.128 0.000 1.053 45 V CB 1.903 33.694 31.823 -0.052 0.000 1.069 45 V HN 0.768 nan 8.190 nan 0.000 0.441 46 A N 2.132 125.107 122.820 0.258 0.000 2.330 46 A HA 0.924 5.244 4.320 -0.000 0.000 0.327 46 A C -0.836 176.886 177.584 0.230 0.000 1.155 46 A CA -0.735 51.472 52.037 0.283 0.000 0.803 46 A CB 1.032 20.218 19.000 0.310 0.000 1.208 46 A HN 1.062 nan 8.150 nan 0.000 0.477 47 L N 2.140 123.481 121.223 0.195 0.000 2.325 47 L HA 0.463 4.802 4.340 -0.000 0.000 0.281 47 L C 0.041 177.106 176.870 0.325 0.000 1.004 47 L CA -0.388 54.572 54.840 0.199 0.000 0.823 47 L CB 1.708 43.784 42.059 0.027 0.000 1.236 47 L HN 0.633 nan 8.230 nan 0.000 0.415 48 K N 3.449 124.066 120.400 0.361 0.000 2.253 48 K HA 0.275 4.595 4.320 -0.000 0.000 0.277 48 K C -0.339 176.493 176.600 0.385 0.000 1.053 48 K CA -0.592 55.874 56.287 0.298 0.000 0.892 48 K CB 1.466 34.118 32.500 0.254 0.000 1.102 48 K HN 0.403 nan 8.250 nan 0.000 0.469 49 K N 2.268 122.929 120.400 0.434 0.000 2.326 49 K HA 0.099 4.418 4.320 -0.000 0.000 0.275 49 K C -0.563 176.123 176.600 0.144 0.000 1.018 49 K CA -0.365 56.092 56.287 0.284 0.000 0.962 49 K CB 0.777 33.473 32.500 0.326 0.000 0.953 49 K HN 0.228 nan 8.250 nan 0.000 0.475 50 V N 6.637 126.574 119.914 0.038 0.000 2.408 50 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 50 V C -0.064 176.035 176.094 0.009 0.000 1.047 50 V CA -0.627 61.709 62.300 0.061 0.000 0.937 50 V CB 0.639 32.474 31.823 0.021 0.000 0.999 50 V HN 0.592 nan 8.190 nan 0.000 0.472 51 L N 6.115 127.371 121.223 0.055 0.000 2.433 51 L HA 0.325 4.664 4.340 -0.000 0.000 0.284 51 L C 0.895 177.727 176.870 -0.062 0.000 1.120 51 L CA 0.067 54.913 54.840 0.010 0.000 0.879 51 L CB -0.077 41.999 42.059 0.029 0.000 1.232 51 L HN 0.519 nan 8.230 nan 0.000 0.454 52 M N 2.289 121.858 119.600 -0.051 0.000 2.631 52 M HA 0.137 4.617 4.480 -0.000 0.000 0.241 52 M C 0.475 176.749 176.300 -0.044 0.000 1.255 52 M CA 0.388 55.653 55.300 -0.059 0.000 0.983 52 M CB -0.572 32.009 32.600 -0.030 0.000 1.580 52 M HN 0.638 nan 8.290 nan 0.000 0.464 53 E N 1.104 121.276 120.200 -0.047 0.000 2.197 53 E HA 0.117 4.467 4.350 -0.000 0.000 0.281 53 E C -0.017 176.550 176.600 -0.055 0.000 0.995 53 E CA -0.062 56.315 56.400 -0.038 0.000 0.808 53 E CB 0.681 30.365 29.700 -0.027 0.000 1.093 53 E HN 0.246 nan 8.360 nan 0.000 0.394 54 N N 2.648 121.323 118.700 -0.043 0.000 2.782 54 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 54 N C -1.453 174.023 175.510 -0.056 0.000 1.101 54 N CA 0.909 53.931 53.050 -0.047 0.000 0.764 54 N CB -0.548 37.906 38.487 -0.056 0.000 1.122 54 N HN 0.529 nan 8.380 nan 0.000 0.561 55 E N 0.376 120.543 120.200 -0.054 0.000 2.070 55 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 55 E C 0.365 176.946 176.600 -0.032 0.000 0.926 55 E CA -0.243 56.123 56.400 -0.058 0.000 0.760 55 E CB 0.678 30.329 29.700 -0.081 0.000 1.133 55 E HN 0.298 nan 8.360 nan 0.000 0.420 56 K N 1.039 121.423 120.400 -0.026 0.000 2.399 56 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 56 K C 0.451 177.048 176.600 -0.004 0.000 1.023 56 K CA 0.074 56.353 56.287 -0.012 0.000 1.127 56 K CB 0.993 33.485 32.500 -0.013 0.000 0.856 56 K HN 0.048 nan 8.250 nan 0.000 0.514 57 E N 1.006 121.203 120.200 -0.005 0.000 2.989 57 E HA 0.149 4.499 4.350 -0.000 0.000 0.207 57 E C 0.281 176.897 176.600 0.026 0.000 0.989 57 E CA -0.112 56.293 56.400 0.007 0.000 1.186 57 E CB 0.738 30.439 29.700 0.000 0.000 1.141 57 E HN 0.417 nan 8.360 nan 0.000 0.454 58 G N 1.516 110.337 108.800 0.035 0.000 2.692 58 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 58 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 58 G C -0.148 174.808 174.900 0.094 0.000 1.340 58 G CA -0.326 44.819 45.100 0.075 0.000 0.896 58 G HN 0.357 nan 8.290 nan 0.000 0.570 59 F N 2.620 122.572 119.950 0.004 0.000 2.593 59 F HA 0.411 4.938 4.527 -0.001 0.000 0.393 59 F C -1.105 174.701 175.800 0.011 0.000 1.037 59 F CA -0.426 57.579 58.000 0.008 0.000 1.195 59 F CB 0.329 39.336 39.000 0.012 0.000 1.034 59 F HN 0.325 nan 8.300 nan 0.000 0.552 60 P HA 0.020 nan 4.420 nan 0.000 0.262 60 P C 1.115 178.322 177.300 -0.156 0.000 1.199 60 P CA 0.310 63.227 63.100 -0.305 0.000 0.763 60 P CB 0.612 32.083 31.700 -0.383 0.000 0.790 61 I N 3.147 123.701 120.570 -0.026 0.000 2.194 61 I HA -0.317 3.852 4.170 -0.000 0.000 0.246 61 I C 1.795 177.938 176.117 0.043 0.000 1.093 61 I CA 2.308 63.634 61.300 0.043 0.000 1.355 61 I CB -0.127 37.894 38.000 0.035 0.000 1.046 61 I HN 0.408 nan 8.210 nan 0.000 0.413 62 T N -0.957 113.598 114.554 0.001 0.000 2.821 62 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 62 T C 1.936 176.681 174.700 0.074 0.000 1.046 62 T CA 0.884 63.004 62.100 0.033 0.000 1.139 62 T CB -0.711 68.162 68.868 0.007 0.000 0.871 62 T HN 0.412 nan 8.240 nan 0.000 0.454 63 A N 1.639 124.472 122.820 0.021 0.000 1.933 63 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 63 A C 2.416 180.133 177.584 0.223 0.000 1.175 63 A CA 1.224 53.305 52.037 0.074 0.000 0.628 63 A CB -0.891 17.981 19.000 -0.213 0.000 0.814 63 A HN 0.543 nan 8.150 nan 0.000 0.444 64 L N -1.421 119.959 121.223 0.262 0.000 2.056 64 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 64 L C 2.775 179.742 176.870 0.162 0.000 1.078 64 L CA 1.567 56.575 54.840 0.279 0.000 0.749 64 L CB -0.468 41.743 42.059 0.253 0.000 0.901 64 L HN 0.432 nan 8.230 nan 0.000 0.433 65 R N 0.389 120.966 120.500 0.128 0.000 2.082 65 R HA -0.255 4.085 4.340 -0.000 0.000 0.234 65 R C 2.296 178.662 176.300 0.110 0.000 1.136 65 R CA 2.191 58.352 56.100 0.101 0.000 0.935 65 R CB -0.224 30.129 30.300 0.088 0.000 0.842 65 R HN 0.342 nan 8.270 nan 0.000 0.430 66 E N 0.304 120.586 120.200 0.137 0.000 2.038 66 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 66 E C 2.003 178.684 176.600 0.134 0.000 1.000 66 E CA 1.768 58.263 56.400 0.158 0.000 0.803 66 E CB -0.158 29.657 29.700 0.191 0.000 0.750 66 E HN 0.434 nan 8.360 nan 0.000 0.448 67 I N 0.941 121.596 120.570 0.142 0.000 2.423 67 I HA -0.266 3.903 4.170 -0.000 0.000 0.254 67 I C 2.667 178.821 176.117 0.062 0.000 1.151 67 I CA 1.010 62.373 61.300 0.105 0.000 1.421 67 I CB -0.305 37.773 38.000 0.130 0.000 1.079 67 I HN 0.165 nan 8.210 nan 0.000 0.431 68 K N 1.712 122.151 120.400 0.066 0.000 2.001 68 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 68 K C 2.136 178.745 176.600 0.015 0.000 1.048 68 K CA 1.449 57.758 56.287 0.037 0.000 0.932 68 K CB -0.022 32.504 32.500 0.042 0.000 0.715 68 K HN 0.232 nan 8.250 nan 0.000 0.437 69 I N 1.322 121.904 120.570 0.020 0.000 2.315 69 I HA -0.264 3.905 4.170 -0.000 0.000 0.248 69 I C 2.140 178.200 176.117 -0.095 0.000 1.117 69 I CA 0.972 62.258 61.300 -0.022 0.000 1.404 69 I CB -0.170 37.842 38.000 0.019 0.000 1.071 69 I HN 0.186 nan 8.210 nan 0.000 0.419 70 L N 0.069 121.248 121.223 -0.072 0.000 2.275 70 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 70 L C 2.384 179.228 176.870 -0.044 0.000 1.119 70 L CA 1.088 55.875 54.840 -0.088 0.000 0.790 70 L CB -0.452 41.620 42.059 0.022 0.000 0.919 70 L HN 0.339 nan 8.230 nan 0.000 0.443 71 Q N -0.581 119.204 119.800 -0.025 0.000 2.389 71 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 71 Q C 2.014 178.009 176.000 -0.008 0.000 0.944 71 Q CA 0.744 56.537 55.803 -0.017 0.000 0.908 71 Q CB 0.223 28.952 28.738 -0.015 0.000 1.002 71 Q HN 0.411 nan 8.270 nan 0.000 0.493 72 L N -0.480 120.735 121.223 -0.014 0.000 2.286 72 L HA 0.149 4.488 4.340 -0.000 0.000 0.203 72 L C 0.425 177.321 176.870 0.044 0.000 1.068 72 L CA 0.783 55.623 54.840 -0.001 0.000 0.811 72 L CB 0.325 42.370 42.059 -0.024 0.000 0.989 72 L HN -0.005 nan 8.230 nan 0.000 0.467 73 L N 3.437 124.675 121.223 0.025 0.000 2.433 73 L HA 0.230 4.570 4.340 -0.000 0.000 0.284 73 L C -0.522 176.446 176.870 0.165 0.000 1.120 73 L CA -0.056 54.884 54.840 0.167 0.000 0.879 73 L CB -0.133 41.916 42.059 -0.016 0.000 1.232 73 L HN 0.127 nan 8.230 nan 0.000 0.454 74 K N 4.241 124.786 120.400 0.241 0.000 2.559 74 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 74 K C -1.017 175.551 176.600 -0.053 0.000 0.958 74 K CA -0.526 55.807 56.287 0.078 0.000 0.901 74 K CB 1.703 34.241 32.500 0.063 0.000 1.124 74 K HN 0.463 nan 8.250 nan 0.000 0.437 75 H N 0.710 119.623 119.070 -0.261 0.000 3.081 75 H HA 0.067 4.623 4.556 -0.000 0.000 0.322 75 H C -0.214 174.977 175.328 -0.230 0.000 1.266 75 H CA -0.249 55.535 56.048 -0.439 0.000 1.279 75 H CB 1.563 30.634 29.762 -1.152 0.000 1.954 75 H HN 0.640 nan 8.280 nan 0.000 0.530 76 E N 2.104 122.067 120.200 -0.395 0.000 2.333 76 E HA -0.107 4.242 4.350 -0.000 0.000 0.198 76 E C 0.068 176.697 176.600 0.048 0.000 1.007 76 E CA 0.898 57.203 56.400 -0.158 0.000 0.845 76 E CB 0.234 29.786 29.700 -0.246 0.000 0.766 76 E HN 0.513 nan 8.360 nan 0.000 0.507 77 N N -0.825 118.066 118.700 0.318 0.000 2.203 77 N HA 0.080 4.820 4.740 -0.000 0.000 0.207 77 N C -1.217 174.372 175.510 0.131 0.000 1.130 77 N CA -0.368 52.795 53.050 0.189 0.000 0.861 77 N CB 1.650 40.245 38.487 0.180 0.000 1.005 77 N HN -0.167 nan 8.380 nan 0.000 0.507 78 V N 1.231 121.236 119.914 0.151 0.000 2.540 78 V HA 0.239 4.359 4.120 -0.000 0.000 0.302 78 V C 0.497 176.666 176.094 0.125 0.000 1.035 78 V CA -0.920 61.468 62.300 0.147 0.000 0.873 78 V CB 2.154 34.048 31.823 0.119 0.000 0.992 78 V HN -0.162 nan 8.190 nan 0.000 0.428 79 V N 4.199 124.210 119.914 0.161 0.000 3.098 79 V HA -0.083 4.037 4.120 -0.000 0.000 0.298 79 V C 0.446 176.646 176.094 0.177 0.000 1.200 79 V CA 0.745 63.127 62.300 0.136 0.000 1.321 79 V CB 0.887 32.766 31.823 0.092 0.000 0.947 79 V HN 1.071 nan 8.190 nan 0.000 0.513 80 N N 3.736 122.577 118.700 0.236 0.000 2.479 80 N HA 0.388 5.128 4.740 -0.000 0.000 0.261 80 N C -0.992 174.665 175.510 0.246 0.000 0.979 80 N CA -0.639 52.529 53.050 0.196 0.000 0.930 80 N CB 1.314 39.867 38.487 0.111 0.000 1.172 80 N HN 0.587 nan 8.380 nan 0.000 0.499 81 L N 5.643 126.928 121.223 0.103 0.000 2.342 81 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 81 L C 0.586 177.372 176.870 -0.139 0.000 1.095 81 L CA 0.249 54.962 54.840 -0.211 0.000 0.843 81 L CB 0.059 41.984 42.059 -0.223 0.000 1.201 81 L HN 0.737 nan 8.230 nan 0.000 0.445 82 I N 3.451 123.933 120.570 -0.147 0.000 2.233 82 I HA -0.054 4.115 4.170 -0.000 0.000 0.243 82 I C 0.673 176.761 176.117 -0.048 0.000 1.093 82 I CA 0.966 62.235 61.300 -0.053 0.000 1.380 82 I CB -0.010 37.986 38.000 -0.007 0.000 1.067 82 I HN 0.819 nan 8.210 nan 0.000 0.413 83 E N -0.354 119.796 120.200 -0.084 0.000 2.435 83 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 83 E C -1.204 175.366 176.600 -0.050 0.000 1.106 83 E CA -0.802 55.578 56.400 -0.033 0.000 0.868 83 E CB 1.395 31.122 29.700 0.044 0.000 1.454 83 E HN -0.051 nan 8.360 nan 0.000 0.452 84 I N 0.472 121.046 120.570 0.008 0.000 2.569 84 I HA 0.540 4.709 4.170 -0.000 0.000 0.296 84 I C -0.887 175.285 176.117 0.091 0.000 1.028 84 I CA -0.767 60.555 61.300 0.036 0.000 1.082 84 I CB 1.855 39.871 38.000 0.028 0.000 1.264 84 I HN 0.616 nan 8.210 nan 0.000 0.429 85 C N 4.324 123.708 119.300 0.140 0.000 2.779 85 C HA 0.706 5.166 4.460 -0.000 0.000 0.314 85 C C -0.081 175.026 174.990 0.196 0.000 1.231 85 C CA -0.731 58.397 59.018 0.184 0.000 1.652 85 C CB 2.137 30.023 27.740 0.245 0.000 2.198 85 C HN 0.835 nan 8.230 nan 0.000 0.483 86 R N 0.292 120.893 120.500 0.168 0.000 2.923 86 R HA 0.864 5.204 4.340 -0.000 0.000 0.252 86 R C -0.714 175.689 176.300 0.171 0.000 1.130 86 R CA -0.321 55.858 56.100 0.133 0.000 1.043 86 R CB 0.761 31.106 30.300 0.075 0.000 1.205 86 R HN 0.708 nan 8.270 nan 0.000 0.495 87 T N -0.704 113.925 114.554 0.126 0.000 2.948 87 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 87 T C -0.208 174.534 174.700 0.070 0.000 1.019 87 T CA -1.108 61.066 62.100 0.124 0.000 1.013 87 T CB 1.233 70.176 68.868 0.125 0.000 1.117 87 T HN 0.620 nan 8.240 nan 0.000 0.533 98 S N 0.257 115.941 115.700 -0.026 0.000 2.900 98 S HA 0.894 5.364 4.470 -0.000 0.000 0.320 98 S C -1.059 173.466 174.600 -0.125 0.000 1.130 98 S CA -1.005 57.146 58.200 -0.081 0.000 0.863 98 S CB 2.081 65.183 63.200 -0.163 0.000 1.295 98 S HN 0.828 nan 8.310 nan 0.000 0.596 99 I N 1.234 121.671 120.570 -0.222 0.000 2.644 99 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 99 I C -1.985 174.013 176.117 -0.198 0.000 1.180 99 I CA -0.628 60.611 61.300 -0.100 0.000 1.040 99 I CB 1.838 39.926 38.000 0.147 0.000 1.255 99 I HN 0.763 nan 8.210 nan 0.000 0.422 100 Y N 5.576 125.949 120.300 0.122 0.000 2.341 100 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 100 Y C -0.005 175.930 175.900 0.058 0.000 0.965 100 Y CA -0.978 57.185 58.100 0.106 0.000 1.108 100 Y CB 1.643 40.154 38.460 0.085 0.000 1.180 100 Y HN 0.261 nan 8.280 nan 0.000 0.458 101 L N 3.990 125.335 121.223 0.203 0.000 2.380 101 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 101 L C -0.379 176.421 176.870 -0.116 0.000 1.138 101 L CA -0.250 54.588 54.840 -0.003 0.000 0.832 101 L CB 0.827 42.905 42.059 0.032 0.000 1.124 101 L HN 0.376 nan 8.230 nan 0.000 0.454 102 V N 4.800 124.509 119.914 -0.342 0.000 2.376 102 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 102 V C -0.234 175.601 176.094 -0.432 0.000 1.015 102 V CA -0.596 61.530 62.300 -0.289 0.000 0.834 102 V CB 0.837 32.528 31.823 -0.220 0.000 1.001 102 V HN 0.404 nan 8.190 nan 0.000 0.428 103 F N 1.052 121.004 119.950 0.004 0.000 2.509 103 F HA 0.527 5.054 4.527 -0.000 0.000 0.334 103 F C 0.832 176.659 175.800 0.045 0.000 1.060 103 F CA -0.977 57.040 58.000 0.029 0.000 0.997 103 F CB 0.748 39.769 39.000 0.036 0.000 1.271 103 F HN 0.364 nan 8.300 nan 0.000 0.488 104 D N 0.652 121.207 120.400 0.258 0.000 2.400 104 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 104 D C -0.722 175.716 176.300 0.229 0.000 1.157 104 D CA 0.285 54.403 54.000 0.196 0.000 0.889 104 D CB 0.603 41.485 40.800 0.136 0.000 1.199 104 D HN 0.252 nan 8.370 nan 0.000 0.436 105 F N 1.799 121.790 119.950 0.068 0.000 2.404 105 F HA 0.254 4.781 4.527 -0.000 0.000 0.345 105 F C -0.423 175.388 175.800 0.018 0.000 1.110 105 F CA -0.915 57.109 58.000 0.040 0.000 1.130 105 F CB 0.600 39.617 39.000 0.028 0.000 1.129 105 F HN 0.172 nan 8.300 nan 0.000 0.500 106 C N 6.418 125.231 119.300 -0.812 0.000 2.295 106 C HA 0.289 4.749 4.460 -0.000 0.000 0.331 106 C C 1.238 175.641 174.990 -0.978 0.000 1.280 106 C CA -0.460 58.170 59.018 -0.646 0.000 1.746 106 C CB 0.796 28.326 27.740 -0.350 0.000 2.328 106 C HN 0.907 nan 8.230 nan 0.000 0.521 107 E N 0.145 120.028 120.200 -0.528 0.000 2.208 107 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 107 E C -0.011 176.221 176.600 -0.612 0.000 0.988 107 E CA 1.231 57.355 56.400 -0.461 0.000 0.828 107 E CB 0.002 29.526 29.700 -0.294 0.000 0.763 107 E HN 0.785 nan 8.360 nan 0.000 0.478 108 H N -1.172 117.807 119.070 -0.151 0.000 2.894 108 H HA 0.440 4.996 4.556 -0.000 0.000 0.368 108 H C -1.177 174.088 175.328 -0.105 0.000 1.181 108 H CA -1.265 54.731 56.048 -0.085 0.000 1.146 108 H CB 1.631 31.370 29.762 -0.039 0.000 1.839 108 H HN -0.043 nan 8.280 nan 0.000 0.557 109 D N 0.401 120.847 120.400 0.076 0.000 2.819 109 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 109 D C 0.311 176.631 176.300 0.032 0.000 1.160 109 D CA -0.850 53.159 54.000 0.015 0.000 0.858 109 D CB 1.510 42.286 40.800 -0.040 0.000 1.610 109 D HN 0.372 nan 8.370 nan 0.000 0.481 110 L N 2.270 123.497 121.223 0.006 0.000 2.189 110 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 110 L C 2.008 178.893 176.870 0.025 0.000 1.097 110 L CA 2.381 57.228 54.840 0.011 0.000 0.764 110 L CB -0.724 41.311 42.059 -0.040 0.000 0.900 110 L HN 0.721 nan 8.230 nan 0.000 0.436 111 A N -0.701 122.131 122.820 0.019 0.000 1.855 111 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 111 A C 2.313 179.927 177.584 0.050 0.000 1.191 111 A CA 1.334 53.395 52.037 0.039 0.000 0.613 111 A CB -1.522 17.499 19.000 0.035 0.000 0.829 111 A HN 0.467 nan 8.150 nan 0.000 0.442 112 G N -0.722 108.106 108.800 0.047 0.000 2.509 112 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.218 112 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.218 112 G C 1.382 176.316 174.900 0.056 0.000 1.124 112 G CA 0.809 45.942 45.100 0.054 0.000 0.776 112 G HN 0.408 nan 8.290 nan 0.000 0.547 113 L N -0.506 120.753 121.223 0.060 0.000 2.209 113 L HA 0.214 4.553 4.340 -0.000 0.000 0.207 113 L C 2.602 179.520 176.870 0.081 0.000 1.094 113 L CA 0.368 55.237 54.840 0.050 0.000 0.790 113 L CB -0.185 41.926 42.059 0.087 0.000 0.932 113 L HN 0.201 nan 8.230 nan 0.000 0.447 114 L N -0.591 120.691 121.223 0.099 0.000 2.341 114 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 114 L C 2.704 179.612 176.870 0.063 0.000 1.115 114 L CA 0.784 55.685 54.840 0.101 0.000 0.820 114 L CB -0.149 41.951 42.059 0.068 0.000 0.944 114 L HN 0.335 nan 8.230 nan 0.000 0.452 115 S N -1.123 114.608 115.700 0.052 0.000 2.356 115 S HA -0.080 4.390 4.470 -0.000 0.000 0.219 115 S C 1.158 175.776 174.600 0.030 0.000 1.036 115 S CA -0.122 58.104 58.200 0.042 0.000 0.965 115 S CB -0.521 62.707 63.200 0.046 0.000 0.864 115 S HN 0.369 nan 8.310 nan 0.000 0.471 116 N N 1.899 120.612 118.700 0.023 0.000 2.294 116 N HA -0.030 4.710 4.740 -0.000 0.000 0.263 116 N C 0.802 176.307 175.510 -0.008 0.000 1.281 116 N CA 0.450 53.503 53.050 0.006 0.000 0.846 116 N CB 1.046 39.533 38.487 -0.001 0.000 1.061 116 N HN 0.280 nan 8.380 nan 0.000 0.478 117 V N 3.894 123.804 119.914 -0.007 0.000 3.506 117 V HA -0.064 4.056 4.120 -0.000 0.000 0.263 117 V C 2.009 178.085 176.094 -0.030 0.000 1.203 117 V CA 0.423 62.717 62.300 -0.009 0.000 1.133 117 V CB -0.220 31.606 31.823 0.004 0.000 0.802 117 V HN 0.478 nan 8.190 nan 0.000 0.459 118 L N 0.068 121.267 121.223 -0.041 0.000 2.179 118 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 118 L C 1.068 177.875 176.870 -0.105 0.000 1.096 118 L CA 0.880 55.686 54.840 -0.057 0.000 0.779 118 L CB -0.639 41.393 42.059 -0.045 0.000 0.922 118 L HN 0.150 nan 8.230 nan 0.000 0.443 119 V N 0.641 120.472 119.914 -0.139 0.000 2.599 119 V HA 0.047 4.167 4.120 -0.000 0.000 0.300 119 V C 0.197 176.103 176.094 -0.314 0.000 1.034 119 V CA -0.028 62.115 62.300 -0.263 0.000 1.115 119 V CB -0.133 31.519 31.823 -0.286 0.000 0.934 119 V HN 0.244 nan 8.190 nan 0.000 0.485 120 K N 3.985 124.130 120.400 -0.425 0.000 2.498 120 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 120 K C -1.595 174.730 176.600 -0.457 0.000 0.933 120 K CA -0.533 55.556 56.287 -0.330 0.000 0.806 120 K CB 2.340 34.754 32.500 -0.144 0.000 1.301 120 K HN 0.423 nan 8.250 nan 0.000 0.432 121 F N 1.012 120.912 119.950 -0.083 0.000 2.467 121 F HA 0.249 4.776 4.527 -0.000 0.000 0.336 121 F C 0.990 176.750 175.800 -0.067 0.000 1.123 121 F CA -0.637 57.299 58.000 -0.107 0.000 0.964 121 F CB 1.954 40.838 39.000 -0.192 0.000 1.136 121 F HN 0.437 nan 8.300 nan 0.000 0.447 122 T N 1.762 116.400 114.554 0.140 0.000 2.849 122 T HA 0.182 4.531 4.350 -0.000 0.000 0.284 122 T C 1.141 175.913 174.700 0.119 0.000 1.004 122 T CA -0.535 61.630 62.100 0.107 0.000 1.021 122 T CB 0.844 69.751 68.868 0.066 0.000 1.013 122 T HN 0.583 nan 8.240 nan 0.000 0.527 123 L N 2.570 123.877 121.223 0.140 0.000 2.079 123 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 123 L C 2.840 179.763 176.870 0.087 0.000 1.081 123 L CA 1.907 56.853 54.840 0.178 0.000 0.752 123 L CB -1.058 41.127 42.059 0.210 0.000 0.896 123 L HN 0.851 nan 8.230 nan 0.000 0.433 124 S N -0.755 114.971 115.700 0.044 0.000 2.382 124 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 124 S C 1.771 176.365 174.600 -0.010 0.000 1.027 124 S CA 1.342 59.537 58.200 -0.008 0.000 0.991 124 S CB -0.237 62.961 63.200 -0.005 0.000 0.823 124 S HN 0.547 nan 8.310 nan 0.000 0.469 125 E N 0.679 120.899 120.200 0.032 0.000 2.072 125 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 125 E C 1.983 178.576 176.600 -0.010 0.000 0.985 125 E CA 0.892 57.325 56.400 0.056 0.000 0.801 125 E CB -0.222 29.580 29.700 0.169 0.000 0.750 125 E HN 0.476 nan 8.360 nan 0.000 0.452 126 I N 1.354 121.885 120.570 -0.065 0.000 2.202 126 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 126 I C 2.298 178.389 176.117 -0.043 0.000 1.091 126 I CA 1.139 62.315 61.300 -0.207 0.000 1.368 126 I CB -0.236 37.560 38.000 -0.339 0.000 1.058 126 I HN 0.024 nan 8.210 nan 0.000 0.410 127 K N 0.309 120.704 120.400 -0.009 0.000 2.113 127 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 127 K C 2.240 178.852 176.600 0.020 0.000 1.047 127 K CA 1.501 57.694 56.287 -0.157 0.000 0.928 127 K CB -0.242 31.959 32.500 -0.499 0.000 0.716 127 K HN 0.115 nan 8.250 nan 0.000 0.446 128 R N 1.240 121.722 120.500 -0.029 0.000 2.061 128 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 128 R C 2.109 178.401 176.300 -0.013 0.000 1.140 128 R CA 1.184 57.268 56.100 -0.027 0.000 0.940 128 R CB -0.852 29.425 30.300 -0.038 0.000 0.839 128 R HN -0.059 nan 8.270 nan 0.000 0.429 129 V N 0.803 120.692 119.914 -0.042 0.000 2.250 129 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 129 V C 2.345 178.426 176.094 -0.022 0.000 1.065 129 V CA 2.262 64.520 62.300 -0.068 0.000 1.039 129 V CB -0.441 31.273 31.823 -0.181 0.000 0.647 129 V HN 0.385 nan 8.190 nan 0.000 0.446 130 M N -1.061 118.572 119.600 0.054 0.000 2.159 130 M HA -0.209 4.270 4.480 -0.000 0.000 0.263 130 M C 2.154 178.551 176.300 0.163 0.000 1.063 130 M CA 1.802 57.204 55.300 0.170 0.000 1.110 130 M CB -1.312 31.514 32.600 0.377 0.000 1.374 130 M HN 0.528 nan 8.290 nan 0.000 0.411 131 Q N 0.140 120.023 119.800 0.138 0.000 2.020 131 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 131 Q C 2.091 178.002 176.000 -0.149 0.000 0.982 131 Q CA 1.632 57.312 55.803 -0.205 0.000 0.838 131 Q CB -0.015 28.568 28.738 -0.258 0.000 0.899 131 Q HN 0.449 nan 8.270 nan 0.000 0.423 132 M N 0.148 119.704 119.600 -0.073 0.000 2.149 132 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 132 M C 2.310 178.590 176.300 -0.033 0.000 1.064 132 M CA 1.278 56.553 55.300 -0.042 0.000 1.102 132 M CB -0.301 32.283 32.600 -0.027 0.000 1.369 132 M HN 0.391 nan 8.290 nan 0.000 0.408 133 L N 0.412 121.612 121.223 -0.038 0.000 2.072 133 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 133 L C 2.149 178.991 176.870 -0.046 0.000 1.079 133 L CA 1.209 56.020 54.840 -0.047 0.000 0.752 133 L CB -0.146 41.881 42.059 -0.054 0.000 0.906 133 L HN 0.223 nan 8.230 nan 0.000 0.436 134 L N 0.106 121.309 121.223 -0.033 0.000 2.191 134 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 134 L C 2.208 179.068 176.870 -0.017 0.000 1.103 134 L CA 1.148 55.974 54.840 -0.024 0.000 0.769 134 L CB -0.663 41.379 42.059 -0.028 0.000 0.908 134 L HN 0.407 nan 8.230 nan 0.000 0.438 135 N N 0.350 119.025 118.700 -0.043 0.000 2.135 135 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 135 N C 1.893 177.415 175.510 0.020 0.000 1.027 135 N CA 1.397 54.452 53.050 0.008 0.000 0.849 135 N CB -0.304 38.186 38.487 0.005 0.000 1.002 135 N HN 0.184 nan 8.380 nan 0.000 0.425 136 G N 1.011 109.785 108.800 -0.042 0.000 2.469 136 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.219 136 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.219 136 G C 1.565 176.419 174.900 -0.077 0.000 1.150 136 G CA 0.871 45.900 45.100 -0.118 0.000 0.763 136 G HN 0.299 nan 8.290 nan 0.000 0.561 137 L N -1.170 119.996 121.223 -0.095 0.000 1.976 137 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 137 L C 2.542 179.271 176.870 -0.236 0.000 1.071 137 L CA 1.615 56.303 54.840 -0.254 0.000 0.746 137 L CB -0.731 41.171 42.059 -0.263 0.000 0.890 137 L HN 0.310 nan 8.230 nan 0.000 0.432 138 Y N -0.224 120.003 120.300 -0.122 0.000 2.132 138 Y HA -0.437 4.114 4.550 0.000 0.000 0.280 138 Y C 2.643 178.565 175.900 0.037 0.000 1.193 138 Y CA 2.243 60.349 58.100 0.010 0.000 1.157 138 Y CB -0.556 37.933 38.460 0.048 0.000 0.966 138 Y HN 0.209 nan 8.280 nan 0.000 0.511 139 Y N 0.917 121.221 120.300 0.005 0.000 2.145 139 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 139 Y C 2.425 178.271 175.900 -0.090 0.000 1.145 139 Y CA 2.182 60.240 58.100 -0.070 0.000 1.148 139 Y CB -0.681 37.586 38.460 -0.322 0.000 0.981 139 Y HN 0.334 nan 8.280 nan 0.000 0.507 140 I N -2.012 118.474 120.570 -0.140 0.000 2.353 140 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 140 I C 1.983 178.115 176.117 0.026 0.000 1.119 140 I CA 1.699 62.929 61.300 -0.116 0.000 1.417 140 I CB -0.950 37.130 38.000 0.134 0.000 1.078 140 I HN 0.233 nan 8.210 nan 0.000 0.421 141 H N 1.054 120.131 119.070 0.012 0.000 2.352 141 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 141 H C 2.348 177.666 175.328 -0.017 0.000 1.097 141 H CA 1.435 57.548 56.048 0.109 0.000 1.311 141 H CB -0.110 29.689 29.762 0.062 0.000 1.377 141 H HN 0.332 nan 8.280 nan 0.000 0.504 142 R N 1.153 121.583 120.500 -0.117 0.000 2.159 142 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 142 R C 0.802 176.963 176.300 -0.232 0.000 1.131 142 R CA 1.099 57.045 56.100 -0.256 0.000 0.982 142 R CB -0.006 30.030 30.300 -0.441 0.000 0.868 142 R HN 0.389 nan 8.270 nan 0.000 0.453 143 N N 0.750 119.286 118.700 -0.273 0.000 2.295 143 N HA 0.007 4.747 4.740 -0.000 0.000 0.221 143 N C -0.479 174.905 175.510 -0.210 0.000 1.129 143 N CA 0.013 52.898 53.050 -0.275 0.000 0.836 143 N CB 0.586 38.830 38.487 -0.406 0.000 1.040 143 N HN 0.049 nan 8.380 nan 0.000 0.494 144 K N 0.046 120.301 120.400 -0.241 0.000 3.209 144 K HA -0.156 4.163 4.320 -0.000 0.000 0.289 144 K C -0.440 176.038 176.600 -0.202 0.000 1.191 144 K CA 0.689 56.629 56.287 -0.578 0.000 0.851 144 K CB -1.603 30.568 32.500 -0.549 0.000 1.242 144 K HN 0.248 nan 8.250 nan 0.000 0.480 145 I N 1.224 121.896 120.570 0.170 0.000 2.412 145 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 145 I C 0.778 177.189 176.117 0.490 0.000 0.987 145 I CA -0.981 60.496 61.300 0.296 0.000 1.180 145 I CB 1.334 39.452 38.000 0.196 0.000 1.340 145 I HN -0.034 nan 8.210 nan 0.000 0.455 146 L N 5.159 126.604 121.223 0.371 0.000 2.282 146 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 146 L C 1.504 178.497 176.870 0.205 0.000 1.033 146 L CA -0.556 54.426 54.840 0.236 0.000 0.807 146 L CB 1.489 43.581 42.059 0.055 0.000 1.209 146 L HN 0.630 nan 8.230 nan 0.000 0.423 147 H N 4.659 123.791 119.070 0.104 0.000 2.372 147 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 147 H C 0.753 176.023 175.328 -0.095 0.000 1.065 147 H CA 1.356 57.375 56.048 -0.049 0.000 1.364 147 H CB 0.526 30.189 29.762 -0.165 0.000 1.406 147 H HN 0.640 nan 8.280 nan 0.000 0.521 148 R N -0.208 120.340 120.500 0.079 0.000 3.989 148 R HA -0.174 4.166 4.340 -0.000 0.000 0.377 148 R C -0.623 175.675 176.300 -0.003 0.000 1.158 148 R CA 1.061 57.155 56.100 -0.010 0.000 1.035 148 R CB -1.447 28.820 30.300 -0.055 0.000 1.557 148 R HN 0.312 nan 8.270 nan 0.000 0.551 149 D N -0.291 120.212 120.400 0.171 0.000 3.078 149 D HA 0.130 4.770 4.640 -0.000 0.000 0.363 149 D C -0.357 176.008 176.300 0.108 0.000 1.391 149 D CA -0.257 53.798 54.000 0.093 0.000 0.754 149 D CB 0.328 41.086 40.800 -0.070 0.000 1.238 149 D HN -0.030 nan 8.370 nan 0.000 0.500 150 M N 1.677 121.266 119.600 -0.018 0.000 2.269 150 M HA 0.149 4.629 4.480 -0.000 0.000 0.350 150 M C 0.150 176.148 176.300 -0.503 0.000 1.429 150 M CA 0.713 55.859 55.300 -0.257 0.000 1.063 150 M CB -0.139 32.374 32.600 -0.145 0.000 1.841 150 M HN 0.238 nan 8.290 nan 0.000 0.455 151 K N 1.105 121.127 120.400 -0.629 0.000 2.636 151 K HA 0.508 4.828 4.320 -0.000 0.000 0.268 151 K C -0.100 176.209 176.600 -0.485 0.000 0.958 151 K CA -0.322 55.333 56.287 -1.054 0.000 0.875 151 K CB 0.183 32.130 32.500 -0.921 0.000 1.382 151 K HN 0.358 nan 8.250 nan 0.000 0.405 152 A N 1.913 124.547 122.820 -0.310 0.000 1.997 152 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 152 A C 2.165 179.685 177.584 -0.107 0.000 1.172 152 A CA 2.453 54.417 52.037 -0.122 0.000 0.645 152 A CB -0.964 18.038 19.000 0.002 0.000 0.813 152 A HN 0.958 nan 8.150 nan 0.000 0.454 153 A N -0.771 121.990 122.820 -0.099 0.000 2.178 153 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 153 A C 1.493 179.013 177.584 -0.106 0.000 1.157 153 A CA 1.488 53.482 52.037 -0.073 0.000 0.689 153 A CB -0.358 18.614 19.000 -0.047 0.000 0.787 153 A HN 0.497 nan 8.150 nan 0.000 0.465 154 N N -0.682 117.930 118.700 -0.147 0.000 2.214 154 N HA 0.178 4.918 4.740 -0.000 0.000 0.214 154 N C -0.770 174.646 175.510 -0.156 0.000 1.132 154 N CA 0.232 53.193 53.050 -0.149 0.000 0.856 154 N CB 1.014 39.415 38.487 -0.144 0.000 1.020 154 N HN 0.113 nan 8.380 nan 0.000 0.509 155 V N 2.548 122.377 119.914 -0.141 0.000 2.275 155 V HA 0.359 4.478 4.120 -0.000 0.000 0.272 155 V C 0.109 176.151 176.094 -0.086 0.000 1.028 155 V CA -0.615 61.610 62.300 -0.124 0.000 0.810 155 V CB 1.045 32.788 31.823 -0.133 0.000 1.043 155 V HN 0.027 nan 8.190 nan 0.000 0.453 156 L N 5.295 126.469 121.223 -0.081 0.000 2.379 156 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 156 L C -0.289 176.557 176.870 -0.041 0.000 1.084 156 L CA -0.474 54.323 54.840 -0.073 0.000 0.802 156 L CB 1.397 43.387 42.059 -0.116 0.000 1.175 156 L HN 0.388 nan 8.230 nan 0.000 0.448 157 I N 0.432 120.998 120.570 -0.006 0.000 2.646 157 I HA 0.350 4.519 4.170 -0.000 0.000 0.299 157 I C 0.163 176.308 176.117 0.046 0.000 1.036 157 I CA -0.559 60.757 61.300 0.026 0.000 1.074 157 I CB 2.337 40.366 38.000 0.049 0.000 1.258 157 I HN 0.624 nan 8.210 nan 0.000 0.430 158 T N 0.822 115.397 114.554 0.035 0.000 2.928 158 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 158 T C 1.018 175.774 174.700 0.093 0.000 1.008 158 T CA -0.620 61.499 62.100 0.032 0.000 1.057 158 T CB 2.084 70.957 68.868 0.008 0.000 1.018 158 T HN 0.725 nan 8.240 nan 0.000 0.493 159 R N 0.631 121.186 120.500 0.092 0.000 2.134 159 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 159 R C 0.697 177.044 176.300 0.078 0.000 1.143 159 R CA 2.319 58.488 56.100 0.115 0.000 0.957 159 R CB -0.539 29.811 30.300 0.084 0.000 0.867 159 R HN 0.724 nan 8.270 nan 0.000 0.441 160 D N -1.131 119.299 120.400 0.051 0.000 2.338 160 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 160 D C 0.832 177.147 176.300 0.024 0.000 1.095 160 D CA 1.063 55.082 54.000 0.032 0.000 0.888 160 D CB 0.274 41.087 40.800 0.022 0.000 0.899 160 D HN 0.576 nan 8.370 nan 0.000 0.525 161 G N -0.004 108.816 108.800 0.034 0.000 2.137 161 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.237 161 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.237 161 G C 0.184 175.091 174.900 0.013 0.000 1.002 161 G CA 0.161 45.275 45.100 0.023 0.000 0.702 161 G HN 0.296 nan 8.290 nan 0.000 0.515 162 V N 0.561 120.482 119.914 0.011 0.000 2.472 162 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 162 V C 0.624 176.719 176.094 0.002 0.000 1.037 162 V CA -0.928 61.372 62.300 0.001 0.000 0.908 162 V CB 1.784 33.605 31.823 -0.003 0.000 0.985 162 V HN 0.483 nan 8.190 nan 0.000 0.454 163 L N 5.505 126.726 121.223 -0.003 0.000 2.350 163 L HA 0.606 4.945 4.340 -0.000 0.000 0.275 163 L C -0.282 176.588 176.870 0.001 0.000 1.099 163 L CA 0.344 55.178 54.840 -0.009 0.000 0.808 163 L CB 0.623 42.669 42.059 -0.021 0.000 1.149 163 L HN 0.529 nan 8.230 nan 0.000 0.442 164 K N 5.841 126.236 120.400 -0.008 0.000 2.422 164 K HA 0.521 4.840 4.320 -0.000 0.000 0.251 164 K C -1.165 175.433 176.600 -0.003 0.000 0.933 164 K CA -0.515 55.779 56.287 0.013 0.000 0.798 164 K CB 1.947 34.454 32.500 0.011 0.000 1.238 164 K HN 0.584 nan 8.250 nan 0.000 0.428 165 L N 1.252 122.501 121.223 0.045 0.000 2.357 165 L HA 0.758 5.098 4.340 -0.000 0.000 0.273 165 L C 0.298 177.241 176.870 0.122 0.000 1.080 165 L CA -0.747 54.100 54.840 0.011 0.000 0.803 165 L CB 1.468 43.521 42.059 -0.009 0.000 1.174 165 L HN 0.764 nan 8.230 nan 0.000 0.443 166 A N 0.868 123.688 122.820 0.000 0.000 2.552 166 A HA 0.573 4.893 4.320 -0.000 0.000 0.288 166 A C -0.932 176.597 177.584 -0.091 0.000 1.193 166 A CA -0.455 51.586 52.037 0.007 0.000 0.713 166 A CB 1.247 20.180 19.000 -0.111 0.000 1.305 166 A HN 0.761 nan 8.150 nan 0.000 0.424 167 D N -1.523 118.807 120.400 -0.116 0.000 3.620 167 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 167 D C -0.685 175.401 176.300 -0.357 0.000 1.111 167 D CA 0.787 54.676 54.000 -0.185 0.000 1.070 167 D CB -1.244 39.438 40.800 -0.196 0.000 0.891 167 D HN 0.466 nan 8.370 nan 0.000 0.412 168 F N 0.552 120.429 119.950 -0.122 0.000 2.713 168 F HA 0.342 4.869 4.527 -0.001 0.000 0.294 168 F C 2.162 177.917 175.800 -0.076 0.000 1.152 168 F CA 0.123 58.041 58.000 -0.137 0.000 1.385 168 F CB 0.510 39.499 39.000 -0.018 0.000 0.981 168 F HN 0.398 nan 8.300 nan 0.000 0.514 169 G N -0.105 108.699 108.800 0.007 0.000 2.443 169 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.219 169 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.219 169 G C 1.451 176.399 174.900 0.081 0.000 1.131 169 G CA 0.520 45.682 45.100 0.103 0.000 0.775 169 G HN 0.402 nan 8.290 nan 0.000 0.547 170 L N 0.192 121.387 121.223 -0.046 0.000 2.638 170 L HA 0.371 4.711 4.340 -0.000 0.000 0.232 170 L C 1.749 178.580 176.870 -0.064 0.000 1.099 170 L CA -0.296 54.514 54.840 -0.050 0.000 0.883 170 L CB 0.019 42.027 42.059 -0.084 0.000 1.136 170 L HN 0.197 nan 8.230 nan 0.000 0.492 171 A N 1.865 124.627 122.820 -0.096 0.000 2.547 171 A HA 0.257 4.577 4.320 -0.000 0.000 0.233 171 A C 0.424 178.045 177.584 0.061 0.000 1.067 171 A CA 0.440 52.478 52.037 0.002 0.000 0.763 171 A CB 0.150 19.270 19.000 0.200 0.000 1.007 171 A HN 0.501 nan 8.150 nan 0.000 0.506 172 R N 0.409 120.949 120.500 0.067 0.000 2.710 172 R HA 0.669 5.009 4.340 -0.000 0.000 0.270 172 R C -0.613 175.719 176.300 0.052 0.000 1.021 172 R CA -0.212 55.912 56.100 0.040 0.000 0.889 172 R CB 1.102 31.392 30.300 -0.017 0.000 1.243 172 R HN 1.128 nan 8.270 nan 0.000 0.464 173 A N 1.857 124.694 122.820 0.027 0.000 2.304 173 A HA 0.631 4.951 4.320 -0.000 0.000 0.271 173 A C -0.626 176.970 177.584 0.021 0.000 1.091 173 A CA -0.460 51.593 52.037 0.027 0.000 0.812 173 A CB 0.157 19.147 19.000 -0.017 0.000 1.056 173 A HN 0.617 nan 8.150 nan 0.000 0.489 174 F N -0.288 119.606 119.950 -0.093 0.000 2.629 174 F HA 0.833 5.360 4.527 -0.000 0.000 0.316 174 F C -0.044 175.793 175.800 0.062 0.000 1.081 174 F CA -0.220 57.743 58.000 -0.062 0.000 0.954 174 F CB 1.343 40.271 39.000 -0.120 0.000 1.337 174 F HN 0.764 nan 8.300 nan 0.000 0.474 175 S N 0.848 116.702 115.700 0.256 0.000 2.880 175 S HA 0.621 5.091 4.470 -0.000 0.000 0.308 175 S C -0.721 173.993 174.600 0.190 0.000 1.195 175 S CA -0.904 57.340 58.200 0.073 0.000 0.866 175 S CB 1.386 64.614 63.200 0.045 0.000 1.254 175 S HN 0.832 nan 8.310 nan 0.000 0.571 176 L N 0.679 121.955 121.223 0.087 0.000 2.910 176 L HA 0.533 4.873 4.340 -0.000 0.000 0.252 176 L C 1.180 178.074 176.870 0.039 0.000 1.195 176 L CA -0.266 54.622 54.840 0.080 0.000 1.003 176 L CB -0.443 41.650 42.059 0.057 0.000 1.328 176 L HN 0.804 nan 8.230 nan 0.000 0.540 183 N N 0.831 119.374 118.700 -0.261 0.000 2.326 183 N HA 0.222 4.962 4.740 -0.000 0.000 0.239 183 N C 0.227 175.455 175.510 -0.470 0.000 1.301 183 N CA 0.008 52.762 53.050 -0.494 0.000 0.909 183 N CB 0.831 38.756 38.487 -0.938 0.000 1.156 183 N HN 0.420 nan 8.380 nan 0.000 0.462 184 R N 1.054 121.236 120.500 -0.531 0.000 2.674 184 R HA 0.180 4.520 4.340 -0.000 0.000 0.270 184 R C -0.835 175.320 176.300 -0.241 0.000 1.492 184 R CA -0.358 55.552 56.100 -0.316 0.000 1.624 184 R CB -0.202 30.000 30.300 -0.165 0.000 1.307 184 R HN 0.416 nan 8.270 nan 0.000 0.683 188 R N 1.905 122.439 120.500 0.057 0.000 4.160 188 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 188 R C 0.355 176.663 176.300 0.014 0.000 2.009 188 R CA 0.129 56.245 56.100 0.025 0.000 1.664 188 R CB -0.262 30.049 30.300 0.018 0.000 1.216 188 R HN 0.054 nan 8.270 nan 0.000 0.648 189 V N -3.545 116.372 119.914 0.005 0.000 2.881 189 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 189 V C 0.264 176.336 176.094 -0.037 0.000 1.070 189 V CA -1.318 60.971 62.300 -0.018 0.000 0.976 189 V CB 1.999 33.808 31.823 -0.023 0.000 1.038 189 V HN 0.030 nan 8.190 nan 0.000 0.446 190 V N 0.299 120.197 119.914 -0.026 0.000 3.379 190 V HA -0.168 3.952 4.120 -0.000 0.000 0.484 190 V C 0.455 176.562 176.094 0.021 0.000 0.682 190 V CA 0.462 62.762 62.300 0.001 0.000 2.029 190 V CB -2.012 29.816 31.823 0.009 0.000 2.475 190 V HN 1.384 nan 8.190 nan 0.000 0.502 191 T N 6.150 120.722 114.554 0.029 0.000 2.872 191 T HA 0.025 4.375 4.350 -0.000 0.000 0.292 191 T C 1.109 175.848 174.700 0.065 0.000 1.036 191 T CA 0.689 62.803 62.100 0.023 0.000 1.136 191 T CB 0.334 69.252 68.868 0.084 0.000 1.052 191 T HN 1.012 nan 8.240 nan 0.000 0.512 192 L N 3.552 124.753 121.223 -0.037 0.000 1.978 192 L HA -0.100 4.240 4.340 -0.000 0.000 0.218 192 L C 1.958 178.929 176.870 0.169 0.000 1.075 192 L CA 1.951 56.806 54.840 0.026 0.000 0.767 192 L CB -0.881 41.167 42.059 -0.018 0.000 0.890 192 L HN 0.796 nan 8.230 nan 0.000 0.434 193 W N -1.190 120.118 121.300 0.014 0.000 2.480 193 W HA -0.171 4.488 4.660 -0.000 0.000 0.257 193 W C 1.812 178.179 176.519 -0.253 0.000 1.235 193 W CA 0.678 57.927 57.345 -0.160 0.000 1.218 193 W CB -1.239 28.038 29.460 -0.305 0.000 1.131 193 W HN 0.348 nan 8.180 nan 0.000 0.606 194 Y N -1.413 119.055 120.300 0.279 0.000 2.500 194 Y HA 0.273 4.823 4.550 -0.000 0.000 0.246 194 Y C 1.394 177.459 175.900 0.275 0.000 1.146 194 Y CA -0.766 57.496 58.100 0.270 0.000 1.230 194 Y CB -0.174 38.387 38.460 0.169 0.000 1.214 194 Y HN -0.376 nan 8.280 nan 0.000 0.526 195 R N 2.295 122.957 120.500 0.270 0.000 2.590 195 R HA 0.146 4.486 4.340 -0.000 0.000 0.274 195 R C -2.640 173.591 176.300 -0.115 0.000 1.061 195 R CA -1.452 54.695 56.100 0.078 0.000 1.081 195 R CB 0.365 30.677 30.300 0.020 0.000 0.984 195 R HN -0.042 nan 8.270 nan 0.000 0.448 196 P HA 0.157 nan 4.420 nan 0.000 0.276 196 P C -2.275 174.648 177.300 -0.629 0.000 1.261 196 P CA -1.321 61.166 63.100 -1.021 0.000 0.800 196 P CB 0.389 31.702 31.700 -0.645 0.000 1.066 197 P HA -0.201 nan 4.420 nan 0.000 0.212 197 P C 1.241 178.563 177.300 0.037 0.000 1.180 197 P CA 1.657 64.640 63.100 -0.195 0.000 0.906 197 P CB -0.353 31.313 31.700 -0.057 0.000 0.782 198 E N -0.111 120.170 120.200 0.135 0.000 2.196 198 E HA -0.258 4.092 4.350 -0.000 0.000 0.222 198 E C 2.019 178.681 176.600 0.104 0.000 1.072 198 E CA 1.417 57.988 56.400 0.285 0.000 0.902 198 E CB -1.461 28.308 29.700 0.115 0.000 0.780 198 E HN 0.227 nan 8.360 nan 0.000 0.467 199 L N 0.331 121.536 121.223 -0.031 0.000 2.027 199 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 199 L C 2.643 179.499 176.870 -0.024 0.000 1.074 199 L CA 0.897 55.709 54.840 -0.046 0.000 0.745 199 L CB -0.365 41.618 42.059 -0.127 0.000 0.898 199 L HN 0.173 nan 8.230 nan 0.000 0.433 200 L N -0.257 120.952 121.223 -0.024 0.000 2.187 200 L HA -0.212 4.127 4.340 -0.000 0.000 0.213 200 L C 1.846 178.723 176.870 0.012 0.000 1.100 200 L CA 0.866 55.706 54.840 -0.001 0.000 0.765 200 L CB -0.367 41.694 42.059 0.005 0.000 0.904 200 L HN 0.313 nan 8.230 nan 0.000 0.437 201 L N 0.250 121.486 121.223 0.022 0.000 2.672 201 L HA 0.190 4.529 4.340 -0.000 0.000 0.236 201 L C 1.246 178.030 176.870 -0.143 0.000 1.186 201 L CA 0.305 55.150 54.840 0.008 0.000 0.977 201 L CB -0.853 41.289 42.059 0.139 0.000 1.203 201 L HN 0.468 nan 8.230 nan 0.000 0.448 202 G N 0.983 109.722 108.800 -0.103 0.000 2.160 202 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 202 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 202 G C 0.173 174.962 174.900 -0.185 0.000 1.008 202 G CA 0.327 45.357 45.100 -0.116 0.000 0.724 202 G HN 0.495 nan 8.290 nan 0.000 0.514 203 E N -0.135 119.951 120.200 -0.190 0.000 2.344 203 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 203 E C 1.364 177.996 176.600 0.054 0.000 1.021 203 E CA -0.109 56.200 56.400 -0.151 0.000 0.887 203 E CB 0.239 29.918 29.700 -0.036 0.000 0.997 203 E HN 0.414 nan 8.360 nan 0.000 0.429 204 R N 2.848 123.317 120.500 -0.051 0.000 2.476 204 R HA 0.124 4.464 4.340 -0.000 0.000 0.276 204 R C -0.446 175.655 176.300 -0.332 0.000 0.941 204 R CA 0.099 56.130 56.100 -0.115 0.000 1.088 204 R CB 0.563 30.800 30.300 -0.104 0.000 1.216 204 R HN 0.419 nan 8.270 nan 0.000 0.533 205 D N 1.070 121.328 120.400 -0.238 0.000 2.456 205 D HA 0.097 4.737 4.640 -0.000 0.000 0.287 205 D C -0.626 175.616 176.300 -0.097 0.000 1.186 205 D CA -0.540 53.299 54.000 -0.268 0.000 0.916 205 D CB 0.050 40.756 40.800 -0.157 0.000 1.029 205 D HN 0.112 nan 8.370 nan 0.000 0.498 206 Y N -0.159 120.203 120.300 0.104 0.000 2.772 206 Y HA 0.953 5.504 4.550 0.001 0.000 0.324 206 Y C 0.635 176.548 175.900 0.022 0.000 1.169 206 Y CA -1.069 57.065 58.100 0.057 0.000 1.198 206 Y CB 0.993 39.471 38.460 0.029 0.000 1.402 206 Y HN 0.093 nan 8.280 nan 0.000 0.577 207 G N -1.309 107.633 108.800 0.236 0.000 2.677 207 G HA2 0.359 4.319 3.960 -0.000 0.000 0.283 207 G HA3 0.359 4.319 3.960 -0.000 0.000 0.283 207 G C -2.624 172.081 174.900 -0.326 0.000 1.221 207 G CA -1.072 43.917 45.100 -0.186 0.000 0.851 207 G HN 0.299 nan 8.290 nan 0.000 0.504 208 P HA -0.076 nan 4.420 nan 0.000 0.218 208 P C -1.486 175.661 177.300 -0.255 0.000 1.154 208 P CA 2.025 64.692 63.100 -0.721 0.000 0.872 208 P CB -0.497 30.676 31.700 -0.879 0.000 0.790 209 P HA -0.118 nan 4.420 nan 0.000 0.226 209 P C 1.423 178.738 177.300 0.025 0.000 1.146 209 P CA 0.941 64.029 63.100 -0.019 0.000 0.773 209 P CB -0.912 30.773 31.700 -0.026 0.000 0.772 210 I N -3.764 116.783 120.570 -0.039 0.000 2.439 210 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 210 I C 1.264 177.425 176.117 0.073 0.000 1.139 210 I CA 1.600 62.877 61.300 -0.038 0.000 1.438 210 I CB -0.593 37.276 38.000 -0.219 0.000 1.085 210 I HN -0.249 nan 8.210 nan 0.000 0.427 211 D N 1.471 121.925 120.400 0.090 0.000 2.234 211 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 211 D C 2.274 178.661 176.300 0.145 0.000 0.962 211 D CA 1.113 55.196 54.000 0.138 0.000 0.855 211 D CB 0.016 40.964 40.800 0.246 0.000 0.951 211 D HN 0.413 nan 8.370 nan 0.000 0.500 212 L N -0.201 121.126 121.223 0.174 0.000 2.313 212 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 212 L C 2.292 179.248 176.870 0.144 0.000 1.119 212 L CA 0.273 55.200 54.840 0.145 0.000 0.809 212 L CB 0.050 42.197 42.059 0.145 0.000 0.933 212 L HN 0.203 nan 8.230 nan 0.000 0.449 213 W N 1.229 122.534 121.300 0.009 0.000 2.378 213 W HA -0.147 4.513 4.660 -0.000 0.000 0.313 213 W C 2.016 178.564 176.519 0.049 0.000 1.197 213 W CA 1.846 59.198 57.345 0.012 0.000 1.304 213 W CB -0.511 28.949 29.460 -0.001 0.000 1.148 213 W HN 0.203 nan 8.180 nan 0.000 0.494 214 G N 1.049 110.026 108.800 0.294 0.000 2.599 214 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 214 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 214 G C 1.724 176.661 174.900 0.062 0.000 1.193 214 G CA 2.531 47.755 45.100 0.208 0.000 0.778 214 G HN 0.427 nan 8.290 nan 0.000 0.589 215 A N 0.766 123.591 122.820 0.007 0.000 1.948 215 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 215 A C 2.748 180.295 177.584 -0.062 0.000 1.177 215 A CA 2.335 54.355 52.037 -0.028 0.000 0.636 215 A CB -1.185 17.809 19.000 -0.010 0.000 0.815 215 A HN 0.722 nan 8.150 nan 0.000 0.449 216 G N -0.729 107.991 108.800 -0.133 0.000 2.446 216 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 216 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 216 G C 1.603 176.371 174.900 -0.221 0.000 1.168 216 G CA 1.394 46.354 45.100 -0.233 0.000 0.771 216 G HN 0.558 nan 8.290 nan 0.000 0.551 217 C N 0.423 119.594 119.300 -0.215 0.000 2.429 217 C HA 0.057 4.516 4.460 -0.000 0.000 0.277 217 C C 2.843 177.835 174.990 0.004 0.000 1.262 217 C CA 0.505 59.448 59.018 -0.124 0.000 1.733 217 C CB -1.068 26.659 27.740 -0.022 0.000 2.010 217 C HN 0.468 nan 8.230 nan 0.000 0.483 218 I N 0.309 120.922 120.570 0.072 0.000 2.353 218 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 218 I C 2.707 178.801 176.117 -0.037 0.000 1.119 218 I CA 1.393 62.722 61.300 0.047 0.000 1.417 218 I CB -0.501 37.497 38.000 -0.003 0.000 1.078 218 I HN 0.334 nan 8.210 nan 0.000 0.421 219 M N 0.765 120.340 119.600 -0.043 0.000 2.108 219 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 219 M C 2.423 178.765 176.300 0.070 0.000 1.066 219 M CA 2.191 57.479 55.300 -0.020 0.000 1.107 219 M CB -0.112 32.478 32.600 -0.017 0.000 1.356 219 M HN 0.336 nan 8.290 nan 0.000 0.406 220 A N -0.341 122.491 122.820 0.020 0.000 1.873 220 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 220 A C 1.804 179.402 177.584 0.022 0.000 1.186 220 A CA 1.839 53.905 52.037 0.047 0.000 0.616 220 A CB -0.878 18.067 19.000 -0.092 0.000 0.823 220 A HN 0.645 nan 8.150 nan 0.000 0.442 221 E N -0.804 119.369 120.200 -0.045 0.000 2.448 221 E HA -0.177 4.173 4.350 -0.000 0.000 0.203 221 E C 1.594 178.135 176.600 -0.098 0.000 1.046 221 E CA 0.925 57.287 56.400 -0.062 0.000 0.871 221 E CB -0.125 29.570 29.700 -0.009 0.000 0.790 221 E HN 0.500 nan 8.360 nan 0.000 0.545 222 M N -1.179 118.322 119.600 -0.166 0.000 2.447 222 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 222 M C 1.096 177.125 176.300 -0.451 0.000 1.095 222 M CA 0.758 55.796 55.300 -0.437 0.000 1.125 222 M CB -0.131 32.006 32.600 -0.773 0.000 1.389 222 M HN 0.354 nan 8.290 nan 0.000 0.459 223 W N 0.219 121.465 121.300 -0.090 0.000 3.103 223 W HA 0.137 4.797 4.660 -0.000 0.000 0.325 223 W C 1.521 178.010 176.519 -0.050 0.000 1.170 223 W CA 0.920 58.250 57.345 -0.024 0.000 1.712 223 W CB -0.081 29.376 29.460 -0.004 0.000 1.068 223 W HN 0.315 nan 8.180 nan 0.000 0.592 224 T N -3.202 111.355 114.554 0.005 0.000 3.040 224 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 224 T C 1.156 175.816 174.700 -0.066 0.000 1.005 224 T CA -0.050 61.948 62.100 -0.171 0.000 0.906 224 T CB 0.217 68.818 68.868 -0.445 0.000 1.082 224 T HN -0.197 nan 8.240 nan 0.000 0.531 225 R N 0.101 120.590 120.500 -0.019 0.000 4.024 225 R HA -0.139 4.200 4.340 -0.000 0.000 0.372 225 R C 0.082 176.374 176.300 -0.012 0.000 1.192 225 R CA 1.265 57.368 56.100 0.005 0.000 1.183 225 R CB -2.698 27.623 30.300 0.035 0.000 1.672 225 R HN 0.614 nan 8.270 nan 0.000 0.571 226 S N -0.277 115.387 115.700 -0.059 0.000 2.548 226 S HA 0.576 5.046 4.470 -0.000 0.000 0.276 226 S C -2.770 171.755 174.600 -0.126 0.000 1.129 226 S CA -1.549 56.606 58.200 -0.076 0.000 0.931 226 S CB 2.052 65.194 63.200 -0.097 0.000 1.068 226 S HN -0.186 nan 8.310 nan 0.000 0.480 227 P HA 0.100 nan 4.420 nan 0.000 0.261 227 P C 0.834 177.929 177.300 -0.343 0.000 1.183 227 P CA 0.125 63.097 63.100 -0.214 0.000 0.761 227 P CB -0.068 31.508 31.700 -0.206 0.000 0.785 228 I N -0.137 120.249 120.570 -0.306 0.000 2.928 228 I HA 0.109 4.279 4.170 -0.000 0.000 0.266 228 I C 0.560 176.500 176.117 -0.295 0.000 1.234 228 I CA 1.151 62.282 61.300 -0.282 0.000 1.483 228 I CB -0.338 37.521 38.000 -0.235 0.000 1.097 228 I HN 0.159 nan 8.210 nan 0.000 0.455 229 M N 2.241 121.624 119.600 -0.362 0.000 1.986 229 M HA 0.351 4.831 4.480 -0.000 0.000 0.247 229 M C -1.084 174.870 176.300 -0.576 0.000 0.851 229 M CA -0.007 55.090 55.300 -0.339 0.000 0.785 229 M CB 1.610 34.114 32.600 -0.160 0.000 1.554 229 M HN 0.115 nan 8.290 nan 0.000 0.361 230 Q N 1.627 120.947 119.800 -0.800 0.000 2.490 230 Q HA 0.430 4.770 4.340 -0.000 0.000 0.226 230 Q C 0.465 176.218 176.000 -0.413 0.000 1.132 230 Q CA -0.475 54.517 55.803 -1.351 0.000 0.928 230 Q CB 1.106 29.020 28.738 -1.374 0.000 1.299 230 Q HN 0.718 nan 8.270 nan 0.000 0.528 231 G N 1.353 110.137 108.800 -0.026 0.000 2.412 231 G HA2 0.138 4.098 3.960 -0.000 0.000 0.318 231 G HA3 0.138 4.098 3.960 -0.000 0.000 0.318 231 G C 0.244 175.427 174.900 0.472 0.000 1.146 231 G CA -0.531 44.604 45.100 0.058 0.000 0.882 231 G HN 0.417 nan 8.290 nan 0.000 0.501 232 N N -0.931 118.146 118.700 0.628 0.000 2.368 232 N HA 0.101 4.841 4.740 -0.000 0.000 0.176 232 N C 0.937 176.582 175.510 0.224 0.000 1.021 232 N CA 1.204 54.461 53.050 0.346 0.000 0.888 232 N CB 0.368 38.977 38.487 0.203 0.000 0.995 232 N HN 0.718 nan 8.380 nan 0.000 0.437 233 T N -3.725 110.971 114.554 0.237 0.000 2.792 233 T HA 0.327 4.677 4.350 -0.000 0.000 0.303 233 T C 0.523 175.306 174.700 0.139 0.000 1.310 233 T CA -0.787 61.400 62.100 0.145 0.000 1.007 233 T CB 1.764 70.693 68.868 0.101 0.000 1.335 233 T HN -0.118 nan 8.240 nan 0.000 0.504 234 E N 0.304 120.558 120.200 0.089 0.000 2.095 234 E HA -0.311 4.039 4.350 -0.000 0.000 0.212 234 E C 2.096 178.744 176.600 0.081 0.000 1.044 234 E CA 2.028 58.470 56.400 0.071 0.000 0.857 234 E CB -0.186 29.542 29.700 0.046 0.000 0.764 234 E HN 0.535 nan 8.360 nan 0.000 0.462 235 Q N -0.105 119.744 119.800 0.083 0.000 2.047 235 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 235 Q C 2.236 178.317 176.000 0.135 0.000 1.005 235 Q CA 1.922 57.778 55.803 0.087 0.000 0.866 235 Q CB -0.655 28.128 28.738 0.075 0.000 0.938 235 Q HN 0.596 nan 8.270 nan 0.000 0.414 236 H N -0.288 118.808 119.070 0.044 0.000 2.293 236 H HA -0.187 4.368 4.556 -0.000 0.000 0.300 236 H C 2.326 177.687 175.328 0.057 0.000 1.082 236 H CA 1.739 57.816 56.048 0.047 0.000 1.308 236 H CB 0.366 30.161 29.762 0.055 0.000 1.375 236 H HN 0.207 nan 8.280 nan 0.000 0.495 237 Q N 1.040 120.837 119.800 -0.005 0.000 1.927 237 Q HA -0.173 4.167 4.340 -0.000 0.000 0.210 237 Q C 2.666 178.660 176.000 -0.011 0.000 1.001 237 Q CA 1.972 57.741 55.803 -0.057 0.000 0.862 237 Q CB -0.719 28.049 28.738 0.050 0.000 0.934 237 Q HN 0.572 nan 8.270 nan 0.000 0.420 238 L N -0.231 121.013 121.223 0.035 0.000 2.123 238 L HA -0.330 4.010 4.340 -0.000 0.000 0.217 238 L C 2.235 179.137 176.870 0.052 0.000 1.081 238 L CA 1.521 56.391 54.840 0.049 0.000 0.772 238 L CB -0.577 41.514 42.059 0.054 0.000 0.890 238 L HN 0.511 nan 8.230 nan 0.000 0.437 239 A N -0.982 121.866 122.820 0.046 0.000 1.930 239 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 239 A C 2.012 179.614 177.584 0.031 0.000 1.175 239 A CA 1.232 53.300 52.037 0.053 0.000 0.627 239 A CB -0.461 18.590 19.000 0.085 0.000 0.815 239 A HN 0.332 nan 8.150 nan 0.000 0.443 240 L N -0.028 121.182 121.223 -0.022 0.000 2.083 240 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 240 L C 2.369 179.248 176.870 0.015 0.000 1.083 240 L CA 1.462 56.276 54.840 -0.043 0.000 0.752 240 L CB -0.463 41.510 42.059 -0.144 0.000 0.899 240 L HN 0.412 nan 8.230 nan 0.000 0.433 241 I N -1.117 119.489 120.570 0.059 0.000 2.202 241 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 241 I C 2.313 178.507 176.117 0.128 0.000 1.091 241 I CA 1.509 62.892 61.300 0.139 0.000 1.368 241 I CB -0.558 37.551 38.000 0.182 0.000 1.058 241 I HN 0.295 nan 8.210 nan 0.000 0.410 242 S N -0.083 115.679 115.700 0.104 0.000 2.507 242 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 242 S C 1.800 176.444 174.600 0.074 0.000 0.988 242 S CA 0.811 59.070 58.200 0.099 0.000 0.944 242 S CB -0.336 62.918 63.200 0.090 0.000 0.762 242 S HN 0.518 nan 8.310 nan 0.000 0.526 243 Q N 0.012 119.847 119.800 0.057 0.000 2.302 243 Q HA 0.263 4.603 4.340 -0.000 0.000 0.202 243 Q C 1.853 177.872 176.000 0.032 0.000 0.936 243 Q CA 0.420 56.246 55.803 0.039 0.000 0.886 243 Q CB 0.023 28.776 28.738 0.026 0.000 0.986 243 Q HN 0.552 nan 8.270 nan 0.000 0.487 244 L N -1.174 120.072 121.223 0.038 0.000 2.357 244 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 244 L C 1.014 177.907 176.870 0.038 0.000 1.075 244 L CA 0.705 55.559 54.840 0.023 0.000 0.830 244 L CB 0.647 42.709 42.059 0.005 0.000 0.996 244 L HN 0.226 nan 8.230 nan 0.000 0.467 245 C N 0.736 120.083 119.300 0.078 0.000 3.125 245 C HA 0.759 5.219 4.460 -0.000 0.000 0.284 245 C C 1.051 176.099 174.990 0.096 0.000 1.386 245 C CA -0.373 58.701 59.018 0.095 0.000 1.763 245 C CB -1.487 26.352 27.740 0.166 0.000 2.377 245 C HN 0.736 nan 8.230 nan 0.000 0.620 246 G N 1.265 110.114 108.800 0.080 0.000 2.728 246 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.294 246 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.294 246 G C -0.373 174.585 174.900 0.096 0.000 1.342 246 G CA -0.441 44.706 45.100 0.077 0.000 0.866 246 G HN 0.350 nan 8.290 nan 0.000 0.534 247 S N -0.893 114.860 115.700 0.089 0.000 2.632 247 S HA 0.571 5.041 4.470 -0.000 0.000 0.267 247 S C 0.573 175.253 174.600 0.134 0.000 1.276 247 S CA -0.233 58.026 58.200 0.098 0.000 0.998 247 S CB 1.142 64.387 63.200 0.076 0.000 0.953 247 S HN 0.679 nan 8.310 nan 0.000 0.547 248 I N 2.847 123.509 120.570 0.153 0.000 2.269 248 I HA 0.199 4.368 4.170 -0.000 0.000 0.293 248 I C 0.690 176.894 176.117 0.146 0.000 1.106 248 I CA 0.246 61.653 61.300 0.178 0.000 1.248 248 I CB -0.062 38.040 38.000 0.170 0.000 1.444 248 I HN 0.601 nan 8.210 nan 0.000 0.497 249 T N 2.846 117.466 114.554 0.111 0.000 2.887 249 T HA 0.488 4.837 4.350 -0.000 0.000 0.288 249 T C -2.255 172.456 174.700 0.018 0.000 1.021 249 T CA -2.173 59.968 62.100 0.068 0.000 1.000 249 T CB 2.109 71.022 68.868 0.075 0.000 1.034 249 T HN 0.095 nan 8.240 nan 0.000 0.467 250 P HA -0.029 nan 4.420 nan 0.000 0.231 250 P C 1.161 178.468 177.300 0.012 0.000 1.158 250 P CA 0.624 63.685 63.100 -0.065 0.000 0.763 250 P CB 0.012 31.645 31.700 -0.111 0.000 0.805 251 E N -1.173 119.046 120.200 0.032 0.000 2.158 251 E HA -0.061 4.288 4.350 -0.000 0.000 0.191 251 E C 1.426 178.065 176.600 0.065 0.000 0.982 251 E CA 0.876 57.301 56.400 0.041 0.000 0.823 251 E CB -0.778 28.944 29.700 0.037 0.000 0.766 251 E HN 0.037 nan 8.360 nan 0.000 0.468 252 V N -0.057 119.913 119.914 0.094 0.000 2.436 252 V HA -0.016 4.103 4.120 -0.000 0.000 0.240 252 V C 0.450 176.656 176.094 0.186 0.000 1.040 252 V CA 0.784 63.157 62.300 0.121 0.000 1.052 252 V CB -0.066 31.838 31.823 0.135 0.000 0.707 252 V HN 0.453 nan 8.190 nan 0.000 0.469 253 W N 3.331 124.613 121.300 -0.031 0.000 2.416 253 W HA 0.503 5.163 4.660 -0.001 0.000 0.294 253 W C -3.155 173.301 176.519 -0.106 0.000 0.966 253 W CA -3.687 53.624 57.345 -0.057 0.000 1.686 253 W CB 0.140 29.564 29.460 -0.060 0.000 1.612 253 W HN 0.120 nan 8.180 nan 0.000 0.420 254 P HA -0.050 nan 4.420 nan 0.000 0.261 254 P C 0.040 177.344 177.300 0.008 0.000 1.183 254 P CA 1.299 64.448 63.100 0.082 0.000 0.761 254 P CB 0.473 32.220 31.700 0.078 0.000 0.785 255 N N 0.564 119.153 118.700 -0.185 0.000 2.952 255 N HA -0.148 4.592 4.740 -0.000 0.000 0.245 255 N C 0.632 175.734 175.510 -0.681 0.000 1.029 255 N CA 0.945 53.809 53.050 -0.309 0.000 0.870 255 N CB -1.796 36.596 38.487 -0.158 0.000 1.121 255 N HN 0.181 nan 8.380 nan 0.000 0.559 256 V N -1.542 117.799 119.914 -0.954 0.000 2.427 256 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 256 V C 2.112 177.410 176.094 -1.326 0.000 1.051 256 V CA 2.176 63.599 62.300 -1.462 0.000 1.048 256 V CB -0.614 30.318 31.823 -1.485 0.000 0.666 256 V HN 0.398 nan 8.190 nan 0.000 0.456 257 D N 0.860 120.606 120.400 -1.090 0.000 2.271 257 D HA -0.253 4.387 4.640 -0.000 0.000 0.207 257 D C 1.701 177.779 176.300 -0.370 0.000 0.983 257 D CA 1.510 55.058 54.000 -0.753 0.000 0.878 257 D CB -1.014 39.589 40.800 -0.330 0.000 0.920 257 D HN 0.431 nan 8.370 nan 0.000 0.479 258 N N -0.544 117.901 118.700 -0.425 0.000 2.519 258 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 258 N C -0.519 174.991 175.510 -0.000 0.000 1.062 258 N CA 0.420 53.346 53.050 -0.208 0.000 0.910 258 N CB -0.128 38.231 38.487 -0.214 0.000 0.958 258 N HN 0.254 nan 8.380 nan 0.000 0.445 259 Y N 0.889 121.100 120.300 -0.148 0.000 2.310 259 Y HA 0.137 4.687 4.550 -0.001 0.000 0.326 259 Y C 1.686 177.593 175.900 0.012 0.000 1.151 259 Y CA -1.639 56.418 58.100 -0.072 0.000 1.195 259 Y CB 0.687 39.083 38.460 -0.106 0.000 1.210 259 Y HN 0.149 nan 8.280 nan 0.000 0.483 260 E N 1.687 121.991 120.200 0.174 0.000 2.107 260 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 260 E C 1.461 178.124 176.600 0.105 0.000 0.982 260 E CA 0.703 57.168 56.400 0.109 0.000 0.809 260 E CB 0.048 29.782 29.700 0.057 0.000 0.756 260 E HN 0.505 nan 8.360 nan 0.000 0.459 261 L N 0.945 122.229 121.223 0.101 0.000 2.622 261 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 261 L C 1.749 178.685 176.870 0.110 0.000 1.156 261 L CA 0.960 55.844 54.840 0.073 0.000 0.866 261 L CB -0.680 41.404 42.059 0.042 0.000 0.980 261 L HN 0.196 nan 8.230 nan 0.000 0.448 262 Y N 1.297 121.609 120.300 0.020 0.000 2.036 262 Y HA -0.268 4.282 4.550 -0.000 0.000 0.273 262 Y C 2.550 178.433 175.900 -0.028 0.000 1.135 262 Y CA 2.068 60.156 58.100 -0.020 0.000 1.106 262 Y CB -0.118 38.305 38.460 -0.061 0.000 0.976 262 Y HN 0.152 nan 8.280 nan 0.000 0.483 263 E N 0.234 120.288 120.200 -0.242 0.000 2.158 263 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 263 E C 1.462 177.968 176.600 -0.156 0.000 0.982 263 E CA 0.629 56.836 56.400 -0.322 0.000 0.823 263 E CB -0.204 29.383 29.700 -0.189 0.000 0.766 263 E HN 0.135 nan 8.360 nan 0.000 0.468 264 K N 1.064 121.422 120.400 -0.069 0.000 2.773 264 K HA 0.050 4.370 4.320 -0.000 0.000 0.222 264 K C -0.280 176.296 176.600 -0.040 0.000 0.985 264 K CA 0.064 56.327 56.287 -0.039 0.000 1.126 264 K CB -0.979 31.515 32.500 -0.009 0.000 0.919 264 K HN 0.002 nan 8.250 nan 0.000 0.487 265 L N -0.855 120.326 121.223 -0.071 0.000 2.556 265 L HA 0.337 4.677 4.340 -0.000 0.000 0.257 265 L C -1.288 175.540 176.870 -0.070 0.000 0.955 265 L CA -0.712 54.098 54.840 -0.050 0.000 0.850 265 L CB 1.863 43.910 42.059 -0.020 0.000 1.398 265 L HN -0.008 nan 8.230 nan 0.000 0.412 266 E N 3.300 123.477 120.200 -0.037 0.000 2.265 266 E HA 0.421 4.771 4.350 -0.000 0.000 0.272 266 E C -1.558 175.028 176.600 -0.023 0.000 1.067 266 E CA -0.330 56.051 56.400 -0.033 0.000 0.900 266 E CB 0.521 30.215 29.700 -0.010 0.000 1.017 266 E HN 0.391 nan 8.360 nan 0.000 0.431 267 L N 2.026 123.225 121.223 -0.041 0.000 2.464 267 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 267 L C -0.472 176.391 176.870 -0.012 0.000 0.965 267 L CA -1.162 53.669 54.840 -0.015 0.000 0.833 267 L CB 0.762 42.812 42.059 -0.014 0.000 1.296 267 L HN 0.084 nan 8.230 nan 0.000 0.405 268 V N 2.226 122.147 119.914 0.012 0.000 3.484 268 V HA 0.118 4.238 4.120 -0.000 0.000 0.304 268 V C 1.053 177.156 176.094 0.014 0.000 1.116 268 V CA 0.190 62.498 62.300 0.013 0.000 1.187 268 V CB 0.331 32.169 31.823 0.025 0.000 1.062 268 V HN 0.972 nan 8.190 nan 0.000 0.489 269 K N 0.411 120.819 120.400 0.014 0.000 2.502 269 K HA 0.248 4.568 4.320 -0.000 0.000 0.211 269 K C 1.294 177.909 176.600 0.024 0.000 1.259 269 K CA 0.621 56.919 56.287 0.018 0.000 0.983 269 K CB 0.783 33.286 32.500 0.005 0.000 1.054 269 K HN 0.793 nan 8.250 nan 0.000 0.572 270 G N 1.337 110.149 108.800 0.021 0.000 3.702 270 G HA2 0.035 3.995 3.960 -0.000 0.000 0.288 270 G HA3 0.035 3.995 3.960 -0.000 0.000 0.288 270 G C -0.212 174.702 174.900 0.024 0.000 1.193 270 G CA -0.119 44.993 45.100 0.021 0.000 0.952 270 G HN -0.078 nan 8.290 nan 0.000 0.544 271 Q N 0.856 120.676 119.800 0.033 0.000 2.257 271 Q HA 0.414 4.754 4.340 -0.000 0.000 0.255 271 Q C -0.228 175.795 176.000 0.039 0.000 0.920 271 Q CA 0.125 55.950 55.803 0.036 0.000 0.927 271 Q CB 1.927 30.692 28.738 0.045 0.000 1.229 271 Q HN 0.300 nan 8.270 nan 0.000 0.433 272 K N 1.915 122.333 120.400 0.031 0.000 2.259 272 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 272 K C -0.483 176.134 176.600 0.028 0.000 0.936 272 K CA -0.847 55.457 56.287 0.029 0.000 0.810 272 K CB 1.876 34.388 32.500 0.020 0.000 1.143 272 K HN 0.282 nan 8.250 nan 0.000 0.427 273 R N 2.402 122.919 120.500 0.029 0.000 2.457 273 R HA -0.015 4.325 4.340 -0.000 0.000 0.335 273 R C 0.136 176.441 176.300 0.008 0.000 1.003 273 R CA 0.387 56.502 56.100 0.025 0.000 1.003 273 R CB 0.008 30.324 30.300 0.026 0.000 0.950 273 R HN 0.333 nan 8.270 nan 0.000 0.428 274 K N 2.448 122.850 120.400 0.004 0.000 2.576 274 K HA 0.059 4.379 4.320 -0.000 0.000 0.209 274 K C 1.119 177.707 176.600 -0.021 0.000 1.049 274 K CA -0.055 56.227 56.287 -0.008 0.000 1.140 274 K CB 0.669 33.166 32.500 -0.004 0.000 0.871 274 K HN 0.290 nan 8.250 nan 0.000 0.479 275 V N 1.058 120.956 119.914 -0.027 0.000 2.255 275 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 275 V C 2.131 178.183 176.094 -0.068 0.000 1.051 275 V CA 1.663 63.931 62.300 -0.053 0.000 1.018 275 V CB -0.410 31.376 31.823 -0.062 0.000 0.641 275 V HN 0.350 nan 8.190 nan 0.000 0.445 276 K N -0.199 120.162 120.400 -0.065 0.000 2.155 276 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 276 K C 1.908 178.468 176.600 -0.067 0.000 1.052 276 K CA 1.435 57.674 56.287 -0.079 0.000 0.948 276 K CB -0.283 32.171 32.500 -0.075 0.000 0.728 276 K HN 0.478 nan 8.250 nan 0.000 0.448 277 D N 0.710 121.081 120.400 -0.047 0.000 2.078 277 D HA -0.134 4.505 4.640 -0.000 0.000 0.193 277 D C 1.838 178.120 176.300 -0.030 0.000 0.990 277 D CA 1.239 55.216 54.000 -0.039 0.000 0.827 277 D CB -0.105 40.678 40.800 -0.028 0.000 0.975 277 D HN 0.033 nan 8.370 nan 0.000 0.451 278 R N -0.334 120.157 120.500 -0.016 0.000 2.189 278 R HA 0.083 4.422 4.340 -0.000 0.000 0.223 278 R C 1.729 178.072 176.300 0.071 0.000 1.092 278 R CA 0.458 56.568 56.100 0.017 0.000 0.989 278 R CB 0.006 30.314 30.300 0.013 0.000 0.876 278 R HN 0.222 nan 8.270 nan 0.000 0.457 279 L N -0.384 120.857 121.223 0.030 0.000 2.640 279 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 279 L C 1.541 178.422 176.870 0.019 0.000 1.123 279 L CA 0.134 55.021 54.840 0.079 0.000 0.900 279 L CB 0.160 42.192 42.059 -0.046 0.000 1.146 279 L HN 0.018 nan 8.230 nan 0.000 0.484 280 K N 0.660 121.027 120.400 -0.055 0.000 2.103 280 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 280 K C 2.223 178.746 176.600 -0.129 0.000 1.048 280 K CA 1.361 57.583 56.287 -0.108 0.000 0.930 280 K CB -0.200 32.240 32.500 -0.100 0.000 0.716 280 K HN 0.315 nan 8.250 nan 0.000 0.444 281 A N 1.247 123.965 122.820 -0.170 0.000 1.859 281 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 281 A C 1.991 179.383 177.584 -0.320 0.000 1.209 281 A CA 1.966 53.790 52.037 -0.355 0.000 0.639 281 A CB -0.983 17.594 19.000 -0.705 0.000 0.835 281 A HN 0.374 nan 8.150 nan 0.000 0.450 282 Y N -1.028 119.230 120.300 -0.070 0.000 2.347 282 Y HA 0.286 4.836 4.550 -0.000 0.000 0.294 282 Y C 0.840 176.642 175.900 -0.164 0.000 1.117 282 Y CA -0.075 58.015 58.100 -0.017 0.000 1.184 282 Y CB -0.636 37.867 38.460 0.072 0.000 1.047 282 Y HN -0.014 nan 8.280 nan 0.000 0.546 283 V N 2.324 122.121 119.914 -0.195 0.000 2.383 283 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 283 V C 0.404 176.237 176.094 -0.436 0.000 1.036 283 V CA -0.548 61.302 62.300 -0.749 0.000 0.889 283 V CB 1.497 32.750 31.823 -0.949 0.000 0.985 283 V HN 0.248 nan 8.190 nan 0.000 0.459 284 R N 1.570 121.851 120.500 -0.365 0.000 2.072 284 R HA 0.100 4.440 4.340 -0.000 0.000 0.214 284 R C 0.866 177.058 176.300 -0.180 0.000 1.168 284 R CA 0.004 55.992 56.100 -0.188 0.000 1.020 284 R CB 0.035 30.290 30.300 -0.074 0.000 0.914 284 R HN 0.756 nan 8.270 nan 0.000 0.449 285 D N 2.525 122.835 120.400 -0.150 0.000 2.581 285 D HA -0.058 4.582 4.640 -0.000 0.000 0.238 285 D C -1.521 174.690 176.300 -0.150 0.000 1.145 285 D CA -0.769 53.189 54.000 -0.069 0.000 0.866 285 D CB 1.264 42.109 40.800 0.076 0.000 1.151 285 D HN 0.045 nan 8.370 nan 0.000 0.500 286 P HA -0.150 nan 4.420 nan 0.000 0.220 286 P C 1.091 178.297 177.300 -0.156 0.000 1.152 286 P CA 0.898 63.877 63.100 -0.203 0.000 0.812 286 P CB 0.049 31.584 31.700 -0.275 0.000 0.792 287 Y N 1.233 121.540 120.300 0.011 0.000 2.181 287 Y HA -0.089 4.460 4.550 -0.000 0.000 0.288 287 Y C 2.916 178.785 175.900 -0.052 0.000 1.146 287 Y CA 1.264 59.433 58.100 0.115 0.000 1.164 287 Y CB -1.759 36.841 38.460 0.233 0.000 0.982 287 Y HN -0.049 nan 8.280 nan 0.000 0.515 288 A N 0.002 122.747 122.820 -0.125 0.000 1.908 288 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 288 A C 2.330 179.595 177.584 -0.532 0.000 1.181 288 A CA 1.661 53.274 52.037 -0.706 0.000 0.627 288 A CB -1.121 17.459 19.000 -0.701 0.000 0.818 288 A HN 0.474 nan 8.150 nan 0.000 0.445 289 L N -0.875 120.131 121.223 -0.361 0.000 1.994 289 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 289 L C 2.451 179.202 176.870 -0.199 0.000 1.071 289 L CA 1.929 56.597 54.840 -0.287 0.000 0.745 289 L CB -0.565 41.357 42.059 -0.228 0.000 0.892 289 L HN 0.451 nan 8.230 nan 0.000 0.431 290 D N -0.335 120.006 120.400 -0.099 0.000 2.190 290 D HA -0.245 4.395 4.640 -0.000 0.000 0.200 290 D C 1.970 178.235 176.300 -0.058 0.000 0.992 290 D CA 1.049 55.056 54.000 0.011 0.000 0.854 290 D CB 0.087 40.998 40.800 0.184 0.000 0.936 290 D HN 0.110 nan 8.370 nan 0.000 0.462 291 L N 0.274 121.310 121.223 -0.312 0.000 2.023 291 L HA 0.016 4.355 4.340 -0.000 0.000 0.205 291 L C 2.073 178.754 176.870 -0.315 0.000 1.073 291 L CA 1.390 55.890 54.840 -0.567 0.000 0.745 291 L CB -0.658 40.875 42.059 -0.877 0.000 0.900 291 L HN 0.167 nan 8.230 nan 0.000 0.435 292 I N -0.017 120.368 120.570 -0.308 0.000 2.248 292 I HA -0.334 3.835 4.170 -0.000 0.000 0.248 292 I C 2.114 178.113 176.117 -0.196 0.000 1.107 292 I CA 2.031 63.186 61.300 -0.242 0.000 1.373 292 I CB -0.624 37.229 38.000 -0.245 0.000 1.055 292 I HN 0.417 nan 8.210 nan 0.000 0.418 293 D N 0.828 121.132 120.400 -0.159 0.000 2.219 293 D HA -0.173 4.466 4.640 -0.000 0.000 0.205 293 D C 1.988 178.245 176.300 -0.071 0.000 0.970 293 D CA 1.167 55.103 54.000 -0.106 0.000 0.851 293 D CB 0.151 40.908 40.800 -0.073 0.000 0.943 293 D HN 0.168 nan 8.370 nan 0.000 0.488 294 K N -0.861 119.500 120.400 -0.065 0.000 2.379 294 K HA 0.184 4.503 4.320 -0.000 0.000 0.194 294 K C 1.623 178.208 176.600 -0.026 0.000 1.031 294 K CA 0.078 56.355 56.287 -0.018 0.000 1.037 294 K CB 0.446 32.963 32.500 0.028 0.000 0.824 294 K HN 0.187 nan 8.250 nan 0.000 0.516 295 L N 0.123 121.295 121.223 -0.084 0.000 2.168 295 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 295 L C 0.664 177.429 176.870 -0.174 0.000 1.078 295 L CA 0.536 55.318 54.840 -0.098 0.000 0.780 295 L CB 0.140 42.112 42.059 -0.144 0.000 0.939 295 L HN 0.075 nan 8.230 nan 0.000 0.451 296 L N 1.395 122.444 121.223 -0.291 0.000 2.536 296 L HA 0.214 4.554 4.340 -0.000 0.000 0.242 296 L C -0.792 176.053 176.870 -0.043 0.000 1.280 296 L CA -0.366 54.175 54.840 -0.498 0.000 1.221 296 L CB 0.126 41.831 42.059 -0.591 0.000 1.449 296 L HN -0.090 nan 8.230 nan 0.000 0.405 297 V N 1.387 121.404 119.914 0.170 0.000 2.459 297 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 297 V C 1.187 177.411 176.094 0.217 0.000 1.029 297 V CA -0.526 61.866 62.300 0.153 0.000 0.874 297 V CB 2.219 34.071 31.823 0.049 0.000 0.985 297 V HN 0.503 nan 8.190 nan 0.000 0.438 298 L N 1.635 122.917 121.223 0.098 0.000 1.970 298 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 298 L C 1.218 177.678 176.870 -0.684 0.000 1.071 298 L CA 1.357 56.147 54.840 -0.083 0.000 0.751 298 L CB -0.136 41.996 42.059 0.122 0.000 0.889 298 L HN 0.697 nan 8.230 nan 0.000 0.432 299 D N 0.065 120.021 120.400 -0.741 0.000 2.342 299 D HA 0.052 4.692 4.640 -0.000 0.000 0.260 299 D C -1.654 174.274 176.300 -0.621 0.000 1.278 299 D CA -1.982 51.300 54.000 -1.196 0.000 0.910 299 D CB 1.269 41.630 40.800 -0.732 0.000 1.079 299 D HN -0.117 nan 8.370 nan 0.000 0.496 300 P HA -0.179 nan 4.420 nan 0.000 0.217 300 P C 0.745 177.961 177.300 -0.140 0.000 1.151 300 P CA 1.558 64.507 63.100 -0.251 0.000 0.849 300 P CB 0.166 31.763 31.700 -0.171 0.000 0.787 301 A N -1.248 121.486 122.820 -0.143 0.000 2.206 301 A HA -0.085 4.235 4.320 -0.000 0.000 0.211 301 A C 1.892 179.446 177.584 -0.050 0.000 1.158 301 A CA 0.974 52.976 52.037 -0.059 0.000 0.761 301 A CB -0.717 18.270 19.000 -0.022 0.000 0.801 301 A HN 0.233 nan 8.150 nan 0.000 0.473 302 Q N -1.224 118.522 119.800 -0.089 0.000 2.217 302 Q HA 0.158 4.498 4.340 -0.000 0.000 0.217 302 Q C 0.643 176.628 176.000 -0.025 0.000 0.844 302 Q CA -0.299 55.476 55.803 -0.047 0.000 0.957 302 Q CB 0.625 29.329 28.738 -0.058 0.000 1.127 302 Q HN 0.508 nan 8.270 nan 0.000 0.503 303 R N 1.674 122.155 120.500 -0.032 0.000 2.340 303 R HA 0.206 4.546 4.340 -0.000 0.000 0.300 303 R C -0.217 176.107 176.300 0.040 0.000 1.069 303 R CA -0.204 55.905 56.100 0.015 0.000 0.984 303 R CB 0.456 30.779 30.300 0.039 0.000 1.003 303 R HN 0.147 nan 8.270 nan 0.000 0.459 304 I N 3.595 124.199 120.570 0.056 0.000 2.919 304 I HA -0.201 3.969 4.170 -0.000 0.000 0.303 304 I C 0.163 176.339 176.117 0.097 0.000 1.221 304 I CA 0.685 62.033 61.300 0.081 0.000 1.444 304 I CB 0.322 38.375 38.000 0.089 0.000 1.331 304 I HN 0.666 nan 8.210 nan 0.000 0.572 305 D N 3.927 124.395 120.400 0.112 0.000 2.400 305 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 305 D C 1.261 177.663 176.300 0.170 0.000 1.157 305 D CA 0.700 54.783 54.000 0.138 0.000 0.889 305 D CB 1.119 42.005 40.800 0.143 0.000 1.199 305 D HN 0.570 nan 8.370 nan 0.000 0.436 306 S N 1.483 117.310 115.700 0.211 0.000 2.447 306 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 306 S C 1.455 176.185 174.600 0.216 0.000 1.006 306 S CA 1.066 59.395 58.200 0.216 0.000 0.957 306 S CB -0.007 63.344 63.200 0.252 0.000 0.773 306 S HN 0.520 nan 8.310 nan 0.000 0.507 307 D N 1.759 122.316 120.400 0.262 0.000 2.085 307 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 307 D C 1.549 177.941 176.300 0.152 0.000 0.981 307 D CA 1.308 55.428 54.000 0.199 0.000 0.834 307 D CB -0.447 40.512 40.800 0.264 0.000 0.992 307 D HN 0.391 nan 8.370 nan 0.000 0.457 308 D N -0.054 120.446 120.400 0.168 0.000 2.309 308 D HA -0.108 4.531 4.640 -0.000 0.000 0.212 308 D C 1.588 178.029 176.300 0.234 0.000 0.968 308 D CA 0.806 54.911 54.000 0.174 0.000 0.882 308 D CB 0.179 41.071 40.800 0.153 0.000 0.918 308 D HN 0.234 nan 8.370 nan 0.000 0.503 309 A N 0.619 123.576 122.820 0.229 0.000 1.935 309 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 309 A C 2.243 180.068 177.584 0.402 0.000 1.178 309 A CA 0.174 52.393 52.037 0.303 0.000 0.640 309 A CB -0.434 18.702 19.000 0.226 0.000 0.825 309 A HN 0.124 nan 8.150 nan 0.000 0.447 310 L N 0.066 121.379 121.223 0.149 0.000 2.362 310 L HA -0.074 4.265 4.340 -0.000 0.000 0.219 310 L C 1.965 178.988 176.870 0.255 0.000 1.134 310 L CA 0.875 55.638 54.840 -0.129 0.000 0.807 310 L CB -0.271 41.672 42.059 -0.193 0.000 0.927 310 L HN 0.387 nan 8.230 nan 0.000 0.447 311 N N -1.202 117.727 118.700 0.380 0.000 2.280 311 N HA -0.097 4.643 4.740 -0.000 0.000 0.192 311 N C 0.517 176.335 175.510 0.513 0.000 1.109 311 N CA 0.036 53.349 53.050 0.438 0.000 0.855 311 N CB 0.074 38.685 38.487 0.207 0.000 0.974 311 N HN 0.242 nan 8.380 nan 0.000 0.482 312 H N 0.663 120.035 119.070 0.503 0.000 2.732 312 H HA 0.014 4.570 4.556 -0.000 0.000 0.351 312 H C -0.108 175.459 175.328 0.399 0.000 1.090 312 H CA 0.602 56.892 56.048 0.404 0.000 1.431 312 H CB 1.076 31.068 29.762 0.384 0.000 1.447 312 H HN 0.110 nan 8.280 nan 0.000 0.582 313 D N 3.351 123.696 120.400 -0.092 0.000 2.354 313 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 313 D C 1.565 177.741 176.300 -0.207 0.000 0.970 313 D CA 0.552 54.465 54.000 -0.144 0.000 0.905 313 D CB -0.165 40.387 40.800 -0.413 0.000 0.903 313 D HN 0.476 nan 8.370 nan 0.000 0.508 314 F N 0.116 120.073 119.950 0.012 0.000 2.171 314 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 314 F C 1.286 176.854 175.800 -0.387 0.000 1.090 314 F CA 1.177 59.078 58.000 -0.165 0.000 1.293 314 F CB -0.341 38.535 39.000 -0.206 0.000 1.013 314 F HN -0.051 nan 8.300 nan 0.000 0.486 315 F N -2.015 117.725 119.950 -0.350 0.000 2.710 315 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 315 F C 0.281 175.489 175.800 -0.987 0.000 1.137 315 F CA 0.193 57.706 58.000 -0.810 0.000 1.444 315 F CB -0.371 38.145 39.000 -0.807 0.000 1.111 315 F HN -0.125 nan 8.300 nan 0.000 0.580 316 W N 0.970 122.237 121.300 -0.055 0.000 1.689 316 W HA 0.451 5.111 4.660 -0.000 0.000 0.294 316 W C -0.026 176.388 176.519 -0.176 0.000 0.824 316 W CA -0.447 56.846 57.345 -0.087 0.000 2.398 316 W CB 0.397 29.825 29.460 -0.053 0.000 2.375 316 W HN -0.206 nan 8.180 nan 0.000 0.478 317 S N -1.669 113.983 115.700 -0.080 0.000 2.587 317 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 317 S C -1.256 173.309 174.600 -0.058 0.000 1.154 317 S CA -1.092 57.051 58.200 -0.095 0.000 0.824 317 S CB 1.979 65.001 63.200 -0.296 0.000 1.118 317 S HN -0.033 nan 8.310 nan 0.000 0.462 318 D N 2.142 122.548 120.400 0.010 0.000 2.302 318 D HA 0.475 5.115 4.640 -0.000 0.000 0.248 318 D C -2.341 173.987 176.300 0.046 0.000 1.094 318 D CA -0.658 53.353 54.000 0.019 0.000 0.897 318 D CB 0.980 41.802 40.800 0.036 0.000 1.200 318 D HN 0.356 nan 8.370 nan 0.000 0.429 319 P HA 0.133 nan 4.420 nan 0.000 0.275 319 P C 0.186 177.448 177.300 -0.063 0.000 1.227 319 P CA -0.498 62.600 63.100 -0.003 0.000 0.781 319 P CB 0.623 32.331 31.700 0.013 0.000 0.906 320 M N 3.281 122.843 119.600 -0.064 0.000 2.232 320 M HA 0.218 4.698 4.480 -0.000 0.000 0.321 320 M C -2.108 174.114 176.300 -0.130 0.000 1.101 320 M CA -2.340 52.891 55.300 -0.115 0.000 1.181 320 M CB -0.876 31.681 32.600 -0.072 0.000 1.432 320 M HN 0.140 nan 8.290 nan 0.000 0.457 321 P HA 0.096 nan 4.420 nan 0.000 0.268 321 P C -0.734 176.511 177.300 -0.092 0.000 1.204 321 P CA -0.123 62.887 63.100 -0.149 0.000 0.768 321 P CB 0.422 32.018 31.700 -0.173 0.000 0.842 322 S N 1.286 116.952 115.700 -0.058 0.000 2.638 322 S HA 0.513 4.983 4.470 -0.000 0.000 0.302 322 S C -0.261 174.324 174.600 -0.024 0.000 1.096 322 S CA -0.839 57.340 58.200 -0.035 0.000 0.953 322 S CB 1.052 64.241 63.200 -0.019 0.000 1.107 322 S HN 0.173 nan 8.310 nan 0.000 0.503 323 D N 0.133 120.523 120.400 -0.018 0.000 2.372 323 D HA 0.412 5.051 4.640 -0.000 0.000 0.243 323 D C -0.633 175.667 176.300 -0.000 0.000 1.297 323 D CA 0.103 54.097 54.000 -0.011 0.000 0.958 323 D CB 0.118 40.912 40.800 -0.011 0.000 1.114 323 D HN 0.403 nan 8.370 nan 0.000 0.496 324 L N 0.577 121.801 121.223 0.003 0.000 2.325 324 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 324 L C 0.938 177.805 176.870 -0.006 0.000 1.004 324 L CA -0.023 54.822 54.840 0.007 0.000 0.823 324 L CB 1.647 43.720 42.059 0.024 0.000 1.236 324 L HN 0.329 nan 8.230 nan 0.000 0.415 325 K N 0.951 121.340 120.400 -0.019 0.000 2.603 325 K HA 0.199 4.518 4.320 -0.000 0.000 0.216 325 K C 0.933 177.502 176.600 -0.050 0.000 1.562 325 K CA 0.037 56.309 56.287 -0.025 0.000 1.012 325 K CB 1.155 33.646 32.500 -0.015 0.000 1.280 325 K HN 0.629 nan 8.250 nan 0.000 0.620 326 G N 3.881 112.641 108.800 -0.067 0.000 2.924 326 G HA2 0.093 4.053 3.960 -0.000 0.000 0.273 326 G HA3 0.093 4.053 3.960 -0.000 0.000 0.273 326 G C 0.387 175.172 174.900 -0.192 0.000 0.734 326 G CA -0.110 44.916 45.100 -0.124 0.000 2.065 326 G HN 0.095 nan 8.290 nan 0.000 0.580 327 M N 0.000 119.505 119.600 -0.158 0.000 2.572 327 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 327 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 327 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 327 M HN 0.000 nan 8.290 nan 0.000 0.411