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 3bwq_1_A DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG VDSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 31 G C 0.000 174.895 174.900 -0.008 0.000 0.946 31 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 32 I N 0.964 121.529 120.570 -0.007 0.000 2.353 32 I HA 0.280 4.452 4.170 0.002 0.000 0.293 32 I C 0.451 176.563 176.117 -0.009 0.000 0.992 32 I CA -0.426 60.869 61.300 -0.008 0.000 1.268 32 I CB 1.772 39.769 38.000 -0.006 0.000 1.387 32 I HN 0.512 nan 8.210 nan 0.000 0.478 33 E N 6.330 126.524 120.200 -0.011 0.000 2.223 33 E HA 0.308 4.660 4.350 0.002 0.000 0.282 33 E C -1.231 175.360 176.600 -0.014 0.000 1.046 33 E CA -0.417 55.977 56.400 -0.011 0.000 0.857 33 E CB 0.986 30.679 29.700 -0.012 0.000 1.055 33 E HN 0.351 nan 8.360 nan 0.000 0.409 34 V N 5.530 125.436 119.914 -0.013 0.000 2.850 34 V HA 0.462 4.583 4.120 0.002 0.000 0.315 34 V C 0.365 176.449 176.094 -0.016 0.000 1.064 34 V CA -0.837 61.454 62.300 -0.016 0.000 0.979 34 V CB 1.388 33.204 31.823 -0.013 0.000 1.039 34 V HN 0.569 nan 8.190 nan 0.000 0.452 35 L N 0.834 122.045 121.223 -0.021 0.000 2.271 35 L HA 0.868 5.209 4.340 0.002 0.000 0.265 35 L C 0.860 177.719 176.870 -0.019 0.000 1.013 35 L CA -0.915 53.914 54.840 -0.019 0.000 0.820 35 L CB 0.871 42.917 42.059 -0.022 0.000 1.352 35 L HN 0.745 nan 8.230 nan 0.000 0.443 36 G N 0.204 108.995 108.800 -0.016 0.000 2.902 36 G HA2 0.250 4.211 3.960 0.002 0.000 0.240 36 G HA3 0.250 4.211 3.960 0.002 0.000 0.240 36 G C -0.174 174.716 174.900 -0.018 0.000 1.244 36 G CA -0.376 44.717 45.100 -0.012 0.000 0.862 36 G HN 0.346 nan 8.290 nan 0.000 0.603 37 V N 1.583 121.490 119.914 -0.011 0.000 2.546 37 V HA 0.436 4.558 4.120 0.002 0.000 0.284 37 V C 0.131 176.216 176.094 -0.014 0.000 1.050 37 V CA -0.226 62.065 62.300 -0.015 0.000 0.981 37 V CB 1.517 33.341 31.823 0.001 0.000 0.990 37 V HN 0.565 nan 8.190 nan 0.000 0.474 38 K N 2.718 123.100 120.400 -0.030 0.000 2.764 38 K HA 0.369 4.690 4.320 0.002 0.000 0.239 38 K C -0.598 175.981 176.600 -0.036 0.000 1.048 38 K CA -0.238 56.036 56.287 -0.023 0.000 1.057 38 K CB 1.745 34.229 32.500 -0.027 0.000 1.251 38 K HN 0.720 nan 8.250 nan 0.000 0.524 39 T N 0.628 115.180 114.554 -0.003 0.000 2.882 39 T HA 0.711 5.062 4.350 0.002 0.000 0.287 39 T C 0.426 175.163 174.700 0.060 0.000 0.992 39 T CA -0.211 61.894 62.100 0.009 0.000 1.076 39 T CB 1.518 70.455 68.868 0.115 0.000 0.961 39 T HN 0.627 nan 8.240 nan 0.000 0.490 40 G N 1.031 109.868 108.800 0.063 0.000 3.183 40 G HA2 0.610 4.571 3.960 0.002 0.000 0.247 40 G HA3 0.610 4.571 3.960 0.002 0.000 0.247 40 G C -0.718 174.262 174.900 0.133 0.000 1.211 40 G CA -0.562 44.587 45.100 0.080 0.000 0.835 40 G HN 0.675 nan 8.290 nan 0.000 0.604 41 V N 1.272 121.244 119.914 0.096 0.000 2.834 41 V HA 0.324 4.446 4.120 0.002 0.000 0.301 41 V C 0.069 176.228 176.094 0.108 0.000 1.066 41 V CA 0.194 62.561 62.300 0.112 0.000 1.052 41 V CB 1.249 33.115 31.823 0.073 0.000 1.021 41 V HN 0.814 nan 8.190 nan 0.000 0.480 42 D N 1.683 122.169 120.400 0.143 0.000 2.945 42 D HA -0.165 4.476 4.640 0.002 0.000 0.225 42 D C 1.041 177.418 176.300 0.128 0.000 1.158 42 D CA 1.354 55.434 54.000 0.134 0.000 0.805 42 D CB -1.394 39.455 40.800 0.081 0.000 1.098 42 D HN 0.624 nan 8.370 nan 0.000 0.426 43 S N -1.697 114.099 115.700 0.160 0.000 2.539 43 S HA 0.298 4.770 4.470 0.002 0.000 0.221 43 S C 0.162 174.678 174.600 -0.140 0.000 0.987 43 S CA -0.308 57.864 58.200 -0.048 0.000 0.929 43 S CB 0.372 63.477 63.200 -0.158 0.000 0.832 43 S HN 0.220 nan 8.310 nan 0.000 0.492 44 F N 0.115 120.200 119.950 0.225 0.000 2.639 44 F HA 0.732 5.259 4.527 0.001 0.000 0.339 44 F C 0.387 176.311 175.800 0.207 0.000 1.071 44 F CA -0.598 57.550 58.000 0.246 0.000 0.994 44 F CB 1.946 41.019 39.000 0.121 0.000 1.341 44 F HN -0.189 nan 8.300 nan 0.000 0.498 45 T N 0.026 114.739 114.554 0.265 0.000 2.843 45 T HA 0.298 4.650 4.350 0.002 0.000 0.337 45 T C -2.085 172.579 174.700 -0.061 0.000 1.754 45 T CA -0.727 61.370 62.100 -0.005 0.000 1.052 45 T CB 1.159 69.836 68.868 -0.318 0.000 1.588 45 T HN 0.622 nan 8.240 nan 0.000 0.493 46 E N 1.168 121.320 120.200 -0.079 0.000 2.266 46 E HA 0.673 5.025 4.350 0.002 0.000 0.268 46 E C -0.897 175.634 176.600 -0.116 0.000 0.879 46 E CA -1.060 55.293 56.400 -0.078 0.000 0.762 46 E CB 2.504 32.187 29.700 -0.029 0.000 1.199 46 E HN 0.575 nan 8.360 nan 0.000 0.422 47 V N -0.802 119.035 119.914 -0.128 0.000 2.876 47 V HA 0.681 4.802 4.120 0.002 0.000 0.312 47 V C -0.695 175.321 176.094 -0.129 0.000 1.085 47 V CA -0.858 61.363 62.300 -0.132 0.000 0.945 47 V CB 1.794 33.511 31.823 -0.176 0.000 1.017 47 V HN 0.854 nan 8.190 nan 0.000 0.428 48 E N 2.137 122.269 120.200 -0.113 0.000 2.392 48 E HA 0.826 5.178 4.350 0.002 0.000 0.269 48 E C -1.389 175.119 176.600 -0.152 0.000 0.924 48 E CA -0.903 55.388 56.400 -0.182 0.000 0.784 48 E CB 2.344 32.021 29.700 -0.038 0.000 1.292 48 E HN 1.020 nan 8.360 nan 0.000 0.447 49 C N 1.595 120.733 119.300 -0.270 0.000 3.146 49 C HA 0.540 5.002 4.460 0.002 0.000 0.405 49 C C -1.981 172.944 174.990 -0.109 0.000 1.012 49 C CA -0.678 58.280 59.018 -0.101 0.000 1.217 49 C CB 0.085 27.762 27.740 -0.106 0.000 1.599 49 C HN 0.728 nan 8.230 nan 0.000 0.567 50 F N 5.451 125.513 119.950 0.187 0.000 2.404 50 F HA 0.600 5.129 4.527 0.003 0.000 0.354 50 F C 0.323 176.223 175.800 0.167 0.000 1.122 50 F CA -0.473 57.656 58.000 0.215 0.000 1.080 50 F CB 1.254 40.361 39.000 0.178 0.000 1.131 50 F HN 0.391 nan 8.300 nan 0.000 0.471 51 L N 4.840 126.276 121.223 0.354 0.000 2.280 51 L HA 0.371 4.712 4.340 0.002 0.000 0.287 51 L C -0.274 176.736 176.870 0.234 0.000 1.023 51 L CA -0.731 54.270 54.840 0.269 0.000 0.819 51 L CB 0.707 42.948 42.059 0.304 0.000 1.212 51 L HN 0.559 nan 8.230 nan 0.000 0.420 52 N N 5.341 124.147 118.700 0.178 0.000 2.479 52 N HA 0.198 4.940 4.740 0.002 0.000 0.257 52 N C -2.278 173.311 175.510 0.131 0.000 1.232 52 N CA -0.876 52.256 53.050 0.137 0.000 0.920 52 N CB 0.529 39.076 38.487 0.100 0.000 1.105 52 N HN 0.342 nan 8.380 nan 0.000 0.444 53 P HA 0.151 nan 4.420 nan 0.000 0.276 53 P C -0.883 176.469 177.300 0.086 0.000 1.244 53 P CA -0.244 62.915 63.100 0.099 0.000 0.801 53 P CB 0.844 32.595 31.700 0.085 0.000 1.006 54 Q N 1.854 121.702 119.800 0.080 0.000 2.965 54 Q HA 0.266 4.608 4.340 0.002 0.000 0.288 54 Q C 0.495 176.533 176.000 0.064 0.000 0.974 54 Q CA -0.472 55.377 55.803 0.076 0.000 0.849 54 Q CB 1.193 29.986 28.738 0.091 0.000 1.280 54 Q HN 0.398 nan 8.270 nan 0.000 0.441 55 M N -1.284 118.359 119.600 0.071 0.000 2.447 55 M HA 0.155 4.636 4.480 0.002 0.000 0.264 55 M C 1.161 177.528 176.300 0.113 0.000 1.095 55 M CA 1.207 56.560 55.300 0.088 0.000 1.125 55 M CB 0.051 32.727 32.600 0.126 0.000 1.389 55 M HN 0.603 nan 8.290 nan 0.000 0.459 56 G N -0.669 108.188 108.800 0.095 0.000 3.675 56 G HA2 -0.167 3.795 3.960 0.002 0.000 0.206 56 G HA3 -0.167 3.795 3.960 0.002 0.000 0.206 56 G C -0.173 174.770 174.900 0.072 0.000 1.086 56 G CA -0.280 44.876 45.100 0.093 0.000 0.894 56 G HN 0.281 nan 8.290 nan 0.000 0.412 57 N N 0.977 119.718 118.700 0.068 0.000 2.568 57 N HA -0.114 4.627 4.740 0.002 0.000 0.277 57 N C -1.370 174.165 175.510 0.041 0.000 1.200 57 N CA 1.163 54.241 53.050 0.047 0.000 0.702 57 N CB -0.426 38.083 38.487 0.035 0.000 0.889 57 N HN 0.464 nan 8.380 nan 0.000 0.546 58 P HA -0.156 nan 4.420 nan 0.000 0.217 58 P C 0.267 177.588 177.300 0.034 0.000 1.150 58 P CA 1.726 64.853 63.100 0.045 0.000 0.832 58 P CB 0.313 32.044 31.700 0.053 0.000 0.787 59 D N -2.531 117.885 120.400 0.026 0.000 2.825 59 D HA 0.038 4.680 4.640 0.002 0.000 0.327 59 D C 1.065 177.336 176.300 -0.048 0.000 1.277 59 D CA -0.714 53.286 54.000 0.001 0.000 0.950 59 D CB -0.057 40.762 40.800 0.030 0.000 1.438 59 D HN -0.041 nan 8.370 nan 0.000 0.526 60 E N -0.933 119.179 120.200 -0.148 0.000 2.110 60 E HA -0.241 4.111 4.350 0.002 0.000 0.193 60 E C 0.914 177.368 176.600 -0.244 0.000 0.988 60 E CA 1.054 57.308 56.400 -0.242 0.000 0.804 60 E CB -0.509 28.964 29.700 -0.378 0.000 0.745 60 E HN 0.440 nan 8.360 nan 0.000 0.458 61 H N 0.397 119.467 119.070 -0.001 0.000 2.547 61 H HA 0.176 4.734 4.556 0.002 0.000 0.266 61 H C 0.386 175.703 175.328 -0.019 0.000 0.988 61 H CA 0.558 56.601 56.048 -0.009 0.000 1.147 61 H CB 0.327 30.085 29.762 -0.007 0.000 1.365 61 H HN 0.341 nan 8.280 nan 0.000 0.589 62 Q N 0.882 120.716 119.800 0.058 0.000 2.215 62 Q HA 0.164 4.505 4.340 0.002 0.000 0.337 62 Q C -0.335 175.673 176.000 0.012 0.000 0.887 62 Q CA -0.214 55.605 55.803 0.027 0.000 1.134 62 Q CB 1.057 29.818 28.738 0.038 0.000 1.303 62 Q HN 0.179 nan 8.270 nan 0.000 0.421 63 K N -0.119 120.284 120.400 0.005 0.000 2.412 63 K HA 0.252 4.573 4.320 0.002 0.000 0.281 63 K C 0.941 177.547 176.600 0.010 0.000 1.027 63 K CA 0.783 57.076 56.287 0.009 0.000 0.989 63 K CB 0.761 33.264 32.500 0.004 0.000 0.935 63 K HN 0.505 nan 8.250 nan 0.000 0.475 64 G N 1.987 110.805 108.800 0.029 0.000 2.175 64 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 64 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 64 G C -0.045 174.884 174.900 0.047 0.000 0.982 64 G CA -0.272 44.849 45.100 0.036 0.000 0.641 64 G HN 0.448 nan 8.290 nan 0.000 0.527 65 L N 0.879 122.129 121.223 0.045 0.000 2.303 65 L HA 0.780 5.122 4.340 0.002 0.000 0.266 65 L C 0.991 177.928 176.870 0.112 0.000 1.011 65 L CA -0.471 54.413 54.840 0.074 0.000 0.818 65 L CB 2.020 44.090 42.059 0.018 0.000 1.326 65 L HN 0.354 nan 8.230 nan 0.000 0.435 66 S N -0.262 115.536 115.700 0.164 0.000 2.758 66 S HA 0.426 4.898 4.470 0.002 0.000 0.292 66 S C -0.434 174.237 174.600 0.119 0.000 1.131 66 S CA -0.801 57.504 58.200 0.174 0.000 0.997 66 S CB 1.498 64.882 63.200 0.306 0.000 1.111 66 S HN 0.555 nan 8.310 nan 0.000 0.552 67 K N 0.619 121.083 120.400 0.107 0.000 2.295 67 K HA 0.219 4.541 4.320 0.002 0.000 0.270 67 K C -0.224 176.409 176.600 0.055 0.000 1.011 67 K CA -0.248 56.084 56.287 0.074 0.000 0.953 67 K CB 0.240 32.779 32.500 0.065 0.000 0.956 67 K HN 0.658 nan 8.250 nan 0.000 0.477 68 S N 2.836 118.556 115.700 0.034 0.000 2.642 68 S HA -0.059 4.412 4.470 0.002 0.000 0.308 68 S C 0.124 174.714 174.600 -0.016 0.000 1.255 68 S CA -0.086 58.115 58.200 0.002 0.000 1.057 68 S CB -0.048 63.153 63.200 0.002 0.000 0.785 68 S HN 0.375 nan 8.310 nan 0.000 0.500 69 L N 2.504 123.688 121.223 -0.065 0.000 2.350 69 L HA 0.572 4.914 4.340 0.002 0.000 0.275 69 L C 0.639 177.473 176.870 -0.060 0.000 1.099 69 L CA -0.677 54.121 54.840 -0.071 0.000 0.808 69 L CB 0.723 42.676 42.059 -0.175 0.000 1.149 69 L HN 0.696 nan 8.230 nan 0.000 0.442 70 A N 2.218 125.014 122.820 -0.039 0.000 2.269 70 A HA 0.908 5.229 4.320 0.002 0.000 0.319 70 A C -0.337 177.214 177.584 -0.056 0.000 1.110 70 A CA -0.152 51.858 52.037 -0.046 0.000 0.847 70 A CB 1.335 20.311 19.000 -0.039 0.000 1.161 70 A HN 0.824 nan 8.150 nan 0.000 0.497 71 A N -0.410 122.371 122.820 -0.064 0.000 2.566 71 A HA 0.709 5.030 4.320 0.002 0.000 0.292 71 A C -0.131 177.401 177.584 -0.086 0.000 1.112 71 A CA 0.034 52.028 52.037 -0.072 0.000 0.707 71 A CB 0.420 19.379 19.000 -0.067 0.000 1.302 71 A HN 1.235 nan 8.150 nan 0.000 0.409 72 E N -0.463 119.674 120.200 -0.105 0.000 2.971 72 E HA -0.158 4.194 4.350 0.002 0.000 0.278 72 E C -0.341 176.173 176.600 -0.143 0.000 1.009 72 E CA 0.760 57.089 56.400 -0.119 0.000 0.862 72 E CB -1.275 28.375 29.700 -0.082 0.000 1.436 72 E HN 0.478 nan 8.360 nan 0.000 0.434 73 K N 1.347 121.649 120.400 -0.165 0.000 2.295 73 K HA 0.166 4.487 4.320 0.002 0.000 0.270 73 K C 0.473 176.924 176.600 -0.249 0.000 1.011 73 K CA 0.011 56.196 56.287 -0.170 0.000 0.953 73 K CB 0.705 33.115 32.500 -0.150 0.000 0.956 73 K HN 0.208 nan 8.250 nan 0.000 0.477 74 Q N 1.197 120.887 119.800 -0.183 0.000 2.352 74 Q HA 0.052 4.394 4.340 0.002 0.000 0.260 74 Q C 0.585 176.484 176.000 -0.169 0.000 0.976 74 Q CA 0.013 55.712 55.803 -0.172 0.000 0.881 74 Q CB 0.420 29.116 28.738 -0.071 0.000 1.235 74 Q HN 0.460 nan 8.270 nan 0.000 0.419 75 F N 0.463 120.374 119.950 -0.065 0.000 2.154 75 F HA -0.255 4.273 4.527 0.002 0.000 0.301 75 F C 2.378 178.104 175.800 -0.124 0.000 1.087 75 F CA 1.699 59.646 58.000 -0.089 0.000 1.274 75 F CB 0.017 38.973 39.000 -0.074 0.000 1.009 75 F HN 0.645 nan 8.300 nan 0.000 0.485 76 T N -4.247 110.348 114.554 0.070 0.000 3.065 76 T HA 0.015 4.366 4.350 0.002 0.000 0.252 76 T C 0.302 174.975 174.700 -0.044 0.000 1.099 76 T CA 0.451 62.544 62.100 -0.011 0.000 1.063 76 T CB 0.008 68.876 68.868 -0.001 0.000 0.948 76 T HN 0.056 nan 8.240 nan 0.000 0.506 77 D N 1.208 121.578 120.400 -0.051 0.000 2.552 77 D HA 0.262 4.904 4.640 0.002 0.000 0.285 77 D C -1.709 174.539 176.300 -0.087 0.000 1.206 77 D CA -0.447 53.514 54.000 -0.064 0.000 0.826 77 D CB 0.297 41.068 40.800 -0.049 0.000 1.179 77 D HN 0.049 nan 8.370 nan 0.000 0.508 78 D N 0.550 120.883 120.400 -0.112 0.000 2.454 78 D HA 0.310 4.951 4.640 0.002 0.000 0.247 78 D C -1.053 175.148 176.300 -0.165 0.000 1.129 78 D CA -0.497 53.420 54.000 -0.138 0.000 0.877 78 D CB 0.966 41.670 40.800 -0.161 0.000 1.082 78 D HN -0.070 nan 8.370 nan 0.000 0.537 79 S N 5.225 120.850 115.700 -0.124 0.000 2.426 79 S HA 0.393 4.864 4.470 0.002 0.000 0.236 79 S C -2.297 172.254 174.600 -0.083 0.000 1.368 79 S CA -1.007 57.125 58.200 -0.114 0.000 1.154 79 S CB 1.141 64.298 63.200 -0.073 0.000 1.037 79 S HN 0.420 nan 8.310 nan 0.000 0.481 80 P HA 0.312 nan 4.420 nan 0.000 0.275 80 P C -0.797 176.510 177.300 0.013 0.000 1.228 80 P CA -0.432 62.650 63.100 -0.030 0.000 0.786 80 P CB 0.631 32.321 31.700 -0.016 0.000 0.927 81 D N 1.269 121.688 120.400 0.031 0.000 2.339 81 D HA 0.033 4.674 4.640 0.002 0.000 0.245 81 D C 1.239 177.583 176.300 0.072 0.000 1.115 81 D CA -0.258 53.769 54.000 0.045 0.000 0.917 81 D CB 1.069 41.893 40.800 0.039 0.000 1.192 81 D HN 0.389 nan 8.370 nan 0.000 0.428 82 K N 0.898 121.340 120.400 0.071 0.000 2.152 82 K HA -0.195 4.126 4.320 0.002 0.000 0.206 82 K C 0.820 177.472 176.600 0.086 0.000 1.048 82 K CA 1.297 57.633 56.287 0.082 0.000 0.933 82 K CB 0.182 32.721 32.500 0.065 0.000 0.721 82 K HN 0.234 nan 8.250 nan 0.000 0.447 83 E N 0.345 120.591 120.200 0.077 0.000 2.478 83 E HA -0.090 4.261 4.350 0.002 0.000 0.198 83 E C 1.328 177.994 176.600 0.110 0.000 1.046 83 E CA 0.661 57.110 56.400 0.083 0.000 0.870 83 E CB 0.215 29.954 29.700 0.065 0.000 0.818 83 E HN 0.359 nan 8.360 nan 0.000 0.527 84 Q N -0.408 119.462 119.800 0.117 0.000 2.392 84 Q HA 0.172 4.513 4.340 0.002 0.000 0.203 84 Q C -0.186 175.944 176.000 0.216 0.000 0.917 84 Q CA 0.209 56.105 55.803 0.155 0.000 0.939 84 Q CB 0.519 29.326 28.738 0.114 0.000 1.063 84 Q HN 0.231 nan 8.270 nan 0.000 0.516 85 L N 2.258 123.581 121.223 0.167 0.000 2.295 85 L HA 0.423 4.764 4.340 0.002 0.000 0.281 85 L C -2.421 174.503 176.870 0.089 0.000 1.018 85 L CA -2.232 52.694 54.840 0.144 0.000 0.841 85 L CB 1.088 43.236 42.059 0.147 0.000 1.218 85 L HN -0.217 nan 8.230 nan 0.000 0.424 86 P HA 0.073 nan 4.420 nan 0.000 0.268 86 P C -0.737 176.551 177.300 -0.020 0.000 1.205 86 P CA -0.190 62.888 63.100 -0.037 0.000 0.771 86 P CB 0.671 32.245 31.700 -0.211 0.000 0.858 87 C N 2.335 121.652 119.300 0.029 0.000 2.719 87 C HA 0.417 4.879 4.460 0.002 0.000 0.327 87 C C -0.105 174.944 174.990 0.098 0.000 1.238 87 C CA -0.540 58.541 59.018 0.104 0.000 1.727 87 C CB 0.513 28.347 27.740 0.156 0.000 2.256 87 C HN 0.501 nan 8.230 nan 0.000 0.489 88 Y N 1.240 121.611 120.300 0.119 0.000 2.597 88 Y HA 0.164 4.715 4.550 0.002 0.000 0.336 88 Y C 1.155 177.132 175.900 0.129 0.000 1.216 88 Y CA 1.060 59.231 58.100 0.119 0.000 1.463 88 Y CB 0.453 38.954 38.460 0.068 0.000 1.303 88 Y HN 0.609 nan 8.280 nan 0.000 0.576 89 S N 2.170 118.046 115.700 0.293 0.000 2.541 89 S HA 0.635 5.107 4.470 0.002 0.000 0.283 89 S C -0.928 173.808 174.600 0.226 0.000 1.196 89 S CA -0.759 57.578 58.200 0.230 0.000 1.062 89 S CB 1.581 64.906 63.200 0.208 0.000 1.009 89 S HN 0.470 nan 8.310 nan 0.000 0.502 90 V N 1.588 121.597 119.914 0.158 0.000 2.969 90 V HA 0.871 4.993 4.120 0.002 0.000 0.304 90 V C -1.604 174.530 176.094 0.067 0.000 1.192 90 V CA -0.440 61.931 62.300 0.118 0.000 0.962 90 V CB 1.885 33.778 31.823 0.116 0.000 1.045 90 V HN 1.068 nan 8.190 nan 0.000 0.428 91 A N 5.914 128.737 122.820 0.005 0.000 2.427 91 A HA 0.785 5.106 4.320 0.002 0.000 0.298 91 A C -0.756 176.702 177.584 -0.210 0.000 1.036 91 A CA -0.751 51.244 52.037 -0.071 0.000 0.701 91 A CB 1.626 20.577 19.000 -0.082 0.000 1.250 91 A HN 0.898 nan 8.150 nan 0.000 0.412 92 R N 2.527 122.844 120.500 -0.304 0.000 2.265 92 R HA 0.529 4.871 4.340 0.002 0.000 0.314 92 R C -1.130 174.948 176.300 -0.371 0.000 1.053 92 R CA -0.168 55.566 56.100 -0.609 0.000 0.931 92 R CB 0.273 30.218 30.300 -0.592 0.000 1.024 92 R HN 0.679 nan 8.270 nan 0.000 0.457 93 I N 7.317 127.662 120.570 -0.375 0.000 2.355 93 I HA 0.308 4.479 4.170 0.002 0.000 0.288 93 I C -2.111 173.881 176.117 -0.207 0.000 0.999 93 I CA -2.658 58.496 61.300 -0.243 0.000 1.163 93 I CB 1.930 39.794 38.000 -0.227 0.000 1.316 93 I HN 0.389 nan 8.210 nan 0.000 0.454 94 P HA 0.280 nan 4.420 nan 0.000 0.271 94 P C -0.847 176.376 177.300 -0.128 0.000 1.216 94 P CA -0.061 62.971 63.100 -0.113 0.000 0.771 94 P CB 0.668 32.322 31.700 -0.077 0.000 0.864 95 L N 4.635 125.791 121.223 -0.111 0.000 2.322 95 L HA 0.527 4.868 4.340 0.002 0.000 0.269 95 L C -1.974 174.876 176.870 -0.033 0.000 1.012 95 L CA -2.620 52.106 54.840 -0.190 0.000 0.815 95 L CB 1.146 43.011 42.059 -0.323 0.000 1.295 95 L HN 0.225 nan 8.230 nan 0.000 0.438 96 P HA -0.052 nan 4.420 nan 0.000 0.261 96 P C -0.900 176.601 177.300 0.335 0.000 1.183 96 P CA 0.017 63.214 63.100 0.161 0.000 0.761 96 P CB 0.179 32.003 31.700 0.208 0.000 0.785 97 N N 3.055 121.867 118.700 0.188 0.000 2.452 97 N HA -0.003 4.738 4.740 0.002 0.000 0.266 97 N C 1.139 176.722 175.510 0.123 0.000 1.209 97 N CA -0.116 53.023 53.050 0.148 0.000 0.929 97 N CB -0.137 38.397 38.487 0.078 0.000 1.063 97 N HN 0.342 nan 8.380 nan 0.000 0.472 98 I N 0.261 120.868 120.570 0.063 0.000 3.684 98 I HA 0.100 4.271 4.170 0.002 0.000 0.304 98 I C 0.591 176.679 176.117 -0.048 0.000 1.278 98 I CA -0.041 61.224 61.300 -0.058 0.000 1.272 98 I CB -0.708 37.130 38.000 -0.271 0.000 1.029 98 I HN 0.712 nan 8.210 nan 0.000 0.458 99 N N 2.706 121.399 118.700 -0.011 0.000 2.735 99 N HA -0.158 4.584 4.740 0.002 0.000 0.248 99 N C -0.536 174.958 175.510 -0.026 0.000 1.083 99 N CA 0.300 53.343 53.050 -0.010 0.000 0.703 99 N CB -0.280 38.204 38.487 -0.005 0.000 1.005 99 N HN 0.529 nan 8.380 nan 0.000 0.550 100 E N 1.594 121.772 120.200 -0.038 0.000 2.316 100 E HA 0.038 4.390 4.350 0.002 0.000 0.275 100 E C -0.064 176.519 176.600 -0.027 0.000 1.029 100 E CA -0.091 56.283 56.400 -0.043 0.000 0.871 100 E CB 0.706 30.369 29.700 -0.060 0.000 1.022 100 E HN 0.320 nan 8.360 nan 0.000 0.418 101 D N 3.404 123.789 120.400 -0.025 0.000 2.339 101 D HA 0.020 4.661 4.640 0.002 0.000 0.241 101 D C 0.487 176.776 176.300 -0.019 0.000 1.183 101 D CA -0.536 53.453 54.000 -0.018 0.000 0.859 101 D CB 0.982 41.773 40.800 -0.015 0.000 1.067 101 D HN 0.130 nan 8.370 nan 0.000 0.484 102 L N 3.141 124.355 121.223 -0.015 0.000 2.747 102 L HA 0.013 4.354 4.340 0.002 0.000 0.248 102 L C 1.896 178.758 176.870 -0.013 0.000 1.191 102 L CA 0.387 55.218 54.840 -0.015 0.000 1.003 102 L CB -1.858 40.195 42.059 -0.011 0.000 1.235 102 L HN 0.559 nan 8.230 nan 0.000 0.426 103 T N -4.714 109.832 114.554 -0.013 0.000 3.051 103 T HA 0.050 4.401 4.350 0.002 0.000 0.255 103 T C 0.930 175.622 174.700 -0.013 0.000 1.085 103 T CA -0.166 61.927 62.100 -0.012 0.000 1.109 103 T CB -0.114 68.748 68.868 -0.010 0.000 0.921 103 T HN 0.256 nan 8.240 nan 0.000 0.488 104 C N 1.733 121.023 119.300 -0.016 0.000 2.364 104 C HA 0.775 5.236 4.460 0.002 0.000 0.356 104 C C 2.253 177.231 174.990 -0.020 0.000 1.201 104 C CA -0.551 58.456 59.018 -0.018 0.000 2.227 104 C CB 0.754 28.481 27.740 -0.020 0.000 2.387 104 C HN 0.582 nan 8.230 nan 0.000 0.546 105 G N 1.050 109.839 108.800 -0.019 0.000 2.679 105 G HA2 -0.024 3.937 3.960 0.002 0.000 0.212 105 G HA3 -0.024 3.937 3.960 0.002 0.000 0.212 105 G C 0.135 175.021 174.900 -0.023 0.000 1.137 105 G CA 0.450 45.539 45.100 -0.019 0.000 0.787 105 G HN 0.846 nan 8.290 nan 0.000 0.534 106 N N -0.275 118.408 118.700 -0.028 0.000 2.448 106 N HA 0.565 5.306 4.740 0.002 0.000 0.279 106 N C -0.632 174.853 175.510 -0.043 0.000 1.025 106 N CA -0.674 52.355 53.050 -0.034 0.000 0.898 106 N CB 2.327 40.794 38.487 -0.033 0.000 1.303 106 N HN 0.308 nan 8.380 nan 0.000 0.495 107 I N -1.736 118.803 120.570 -0.051 0.000 3.239 107 I HA 0.622 4.793 4.170 0.002 0.000 0.314 107 I C -1.502 174.560 176.117 -0.091 0.000 1.126 107 I CA -1.118 60.142 61.300 -0.066 0.000 0.973 107 I CB 1.740 39.706 38.000 -0.056 0.000 1.252 107 I HN 0.170 nan 8.210 nan 0.000 0.463 108 L N 2.638 123.786 121.223 -0.125 0.000 2.317 108 L HA 0.620 4.962 4.340 0.002 0.000 0.281 108 L C -0.468 176.278 176.870 -0.208 0.000 1.024 108 L CA -0.484 54.245 54.840 -0.186 0.000 0.810 108 L CB 1.740 43.647 42.059 -0.253 0.000 1.240 108 L HN 0.588 nan 8.230 nan 0.000 0.427 109 M N 0.908 120.384 119.600 -0.208 0.000 2.591 109 M HA 0.361 4.842 4.480 0.002 0.000 0.306 109 M C -1.372 174.809 176.300 -0.199 0.000 1.190 109 M CA -0.449 54.753 55.300 -0.164 0.000 0.889 109 M CB 2.458 35.029 32.600 -0.047 0.000 1.728 109 M HN 0.377 nan 8.290 nan 0.000 0.458 110 W N 1.461 122.740 121.300 -0.034 0.000 2.253 110 W HA 0.240 4.900 4.660 0.001 0.000 0.322 110 W C 0.306 176.806 176.519 -0.031 0.000 1.342 110 W CA 0.118 57.439 57.345 -0.040 0.000 1.218 110 W CB 0.376 29.818 29.460 -0.030 0.000 1.205 110 W HN 0.475 nan 8.180 nan 0.000 0.551 111 E N 2.788 123.139 120.200 0.252 0.000 2.155 111 E HA 0.509 4.861 4.350 0.002 0.000 0.264 111 E C -0.752 175.933 176.600 0.142 0.000 0.886 111 E CA -0.777 55.707 56.400 0.139 0.000 0.752 111 E CB 0.980 30.719 29.700 0.064 0.000 1.133 111 E HN 0.496 nan 8.360 nan 0.000 0.414 112 A N 3.923 126.812 122.820 0.114 0.000 2.451 112 A HA 0.225 4.546 4.320 0.002 0.000 0.266 112 A C 0.546 178.189 177.584 0.097 0.000 1.119 112 A CA -0.249 51.845 52.037 0.095 0.000 0.786 112 A CB 0.765 19.812 19.000 0.079 0.000 1.061 112 A HN 0.567 nan 8.150 nan 0.000 0.503 113 V N 2.171 122.148 119.914 0.105 0.000 2.908 113 V HA 0.138 4.259 4.120 0.002 0.000 0.240 113 V C 1.159 177.311 176.094 0.096 0.000 1.117 113 V CA 1.816 64.181 62.300 0.109 0.000 1.133 113 V CB 0.105 32.016 31.823 0.148 0.000 0.857 113 V HN 1.064 nan 8.190 nan 0.000 0.478 114 T N -2.170 112.436 114.554 0.087 0.000 2.883 114 T HA 0.713 5.065 4.350 0.002 0.000 0.301 114 T C -1.465 173.266 174.700 0.052 0.000 1.158 114 T CA -0.567 61.572 62.100 0.065 0.000 1.007 114 T CB 2.276 71.171 68.868 0.045 0.000 1.186 114 T HN 0.039 nan 8.240 nan 0.000 0.499 115 V N 1.093 121.029 119.914 0.036 0.000 2.760 115 V HA 0.672 4.793 4.120 0.002 0.000 0.309 115 V C -1.489 174.556 176.094 -0.082 0.000 1.077 115 V CA -0.825 61.475 62.300 0.000 0.000 0.910 115 V CB 2.028 33.896 31.823 0.076 0.000 1.008 115 V HN 1.021 nan 8.190 nan 0.000 0.424 116 K N 3.409 123.736 120.400 -0.122 0.000 2.206 116 K HA 0.679 5.000 4.320 0.002 0.000 0.264 116 K C -0.777 175.644 176.600 -0.298 0.000 0.967 116 K CA -0.395 55.794 56.287 -0.164 0.000 0.844 116 K CB 1.946 34.405 32.500 -0.069 0.000 1.099 116 K HN 0.727 nan 8.250 nan 0.000 0.441 117 T N 1.652 115.958 114.554 -0.414 0.000 2.909 117 T HA 0.376 4.728 4.350 0.002 0.000 0.299 117 T C -1.876 172.575 174.700 -0.416 0.000 1.073 117 T CA -0.627 61.092 62.100 -0.635 0.000 0.999 117 T CB 1.539 69.683 68.868 -1.207 0.000 1.098 117 T HN 0.677 nan 8.240 nan 0.000 0.477 118 E N 2.237 122.240 120.200 -0.330 0.000 2.343 118 E HA 0.586 4.937 4.350 0.002 0.000 0.278 118 E C -1.657 174.875 176.600 -0.113 0.000 0.910 118 E CA -0.699 55.608 56.400 -0.155 0.000 0.757 118 E CB 1.871 31.543 29.700 -0.046 0.000 1.218 118 E HN 0.459 nan 8.360 nan 0.000 0.435 119 V N 4.618 124.490 119.914 -0.069 0.000 2.461 119 V HA 0.326 4.447 4.120 0.002 0.000 0.275 119 V C -0.259 175.852 176.094 0.028 0.000 1.047 119 V CA -0.566 61.731 62.300 -0.006 0.000 0.955 119 V CB 0.743 32.566 31.823 0.001 0.000 0.988 119 V HN 0.560 nan 8.190 nan 0.000 0.471 120 I N 4.277 124.891 120.570 0.074 0.000 2.321 120 I HA 0.660 4.831 4.170 0.002 0.000 0.291 120 I C 0.966 177.115 176.117 0.053 0.000 0.998 120 I CA -0.496 60.854 61.300 0.084 0.000 1.227 120 I CB 0.511 38.610 38.000 0.165 0.000 1.368 120 I HN 0.869 nan 8.210 nan 0.000 0.466 121 G N 4.015 112.831 108.800 0.027 0.000 2.167 121 G HA2 -0.148 3.813 3.960 0.002 0.000 0.194 121 G HA3 -0.148 3.813 3.960 0.002 0.000 0.194 121 G C 0.644 175.553 174.900 0.015 0.000 1.027 121 G CA 0.079 45.188 45.100 0.015 0.000 0.717 121 G HN 0.782 nan 8.290 nan 0.000 0.501 122 V N -1.932 117.988 119.914 0.010 0.000 2.626 122 V HA -0.025 4.096 4.120 0.002 0.000 0.252 122 V C 2.690 178.787 176.094 0.005 0.000 1.067 122 V CA 2.866 65.170 62.300 0.007 0.000 1.081 122 V CB -1.017 30.797 31.823 -0.014 0.000 0.686 122 V HN 1.043 nan 8.190 nan 0.000 0.468 123 T N -1.800 112.755 114.554 0.002 0.000 3.072 123 T HA 0.194 4.545 4.350 0.002 0.000 0.266 123 T C 1.917 176.621 174.700 0.006 0.000 1.127 123 T CA 1.054 63.156 62.100 0.003 0.000 1.107 123 T CB -0.328 68.541 68.868 0.002 0.000 0.910 123 T HN 0.808 nan 8.240 nan 0.000 0.513 124 A N 1.875 124.697 122.820 0.003 0.000 2.024 124 A HA 0.105 4.426 4.320 0.002 0.000 0.220 124 A C 2.270 179.850 177.584 -0.006 0.000 1.164 124 A CA 1.270 53.305 52.037 -0.004 0.000 0.643 124 A CB -0.818 18.177 19.000 -0.009 0.000 0.806 124 A HN 0.592 nan 8.150 nan 0.000 0.451 125 M N -0.650 118.956 119.600 0.010 0.000 2.618 125 M HA 0.147 4.628 4.480 0.002 0.000 0.240 125 M C 0.937 177.249 176.300 0.020 0.000 1.123 125 M CA 0.424 55.738 55.300 0.024 0.000 1.060 125 M CB -0.136 32.490 32.600 0.043 0.000 1.535 125 M HN 0.316 nan 8.290 nan 0.000 0.507 126 L N 0.033 121.263 121.223 0.013 0.000 2.599 126 L HA -0.001 4.341 4.340 0.002 0.000 0.230 126 L C 0.974 177.852 176.870 0.013 0.000 1.141 126 L CA -0.099 54.752 54.840 0.020 0.000 0.877 126 L CB -0.546 41.529 42.059 0.026 0.000 1.009 126 L HN 0.249 nan 8.230 nan 0.000 0.447 127 N N 1.265 119.941 118.700 -0.039 0.000 2.402 127 N HA 0.085 4.827 4.740 0.002 0.000 0.252 127 N C 0.091 175.490 175.510 -0.185 0.000 1.118 127 N CA 0.269 53.205 53.050 -0.190 0.000 0.945 127 N CB 0.809 39.137 38.487 -0.265 0.000 1.147 127 N HN 0.195 nan 8.380 nan 0.000 0.495 128 L N 3.570 124.711 121.223 -0.136 0.000 2.910 128 L HA 0.207 4.549 4.340 0.002 0.000 0.252 128 L C 0.515 177.387 176.870 0.004 0.000 1.195 128 L CA -0.105 54.719 54.840 -0.028 0.000 1.003 128 L CB -0.190 41.889 42.059 0.034 0.000 1.328 128 L HN 0.633 nan 8.230 nan 0.000 0.540 129 H N -4.579 114.521 119.070 0.049 0.000 3.017 129 H HA 0.271 4.828 4.556 0.002 0.000 0.255 129 H C 0.787 176.146 175.328 0.051 0.000 0.990 129 H CA -0.257 55.812 56.048 0.035 0.000 1.205 129 H CB 0.086 29.859 29.762 0.019 0.000 1.460 129 H HN -0.046 nan 8.280 nan 0.000 0.478 130 S N 1.375 117.012 115.700 -0.105 0.000 2.416 130 S HA 0.396 4.867 4.470 0.002 0.000 0.302 130 S C 1.061 175.732 174.600 0.118 0.000 1.120 130 S CA 0.257 58.472 58.200 0.025 0.000 1.067 130 S CB 0.132 63.297 63.200 -0.058 0.000 1.057 130 S HN 0.927 nan 8.310 nan 0.000 0.518 131 G N 3.427 112.304 108.800 0.129 0.000 2.203 131 G HA2 -0.290 3.671 3.960 0.002 0.000 0.263 131 G HA3 -0.290 3.671 3.960 0.002 0.000 0.263 131 G C 0.312 175.327 174.900 0.191 0.000 1.012 131 G CA 0.558 45.763 45.100 0.175 0.000 0.749 131 G HN 0.836 nan 8.290 nan 0.000 0.512 132 T N -2.980 111.635 114.554 0.101 0.000 2.847 132 T HA 0.621 4.973 4.350 0.002 0.000 0.279 132 T C 0.068 174.716 174.700 -0.087 0.000 0.984 132 T CA -0.147 61.929 62.100 -0.039 0.000 0.988 132 T CB 2.074 70.936 68.868 -0.010 0.000 1.040 132 T HN 0.384 nan 8.240 nan 0.000 0.528 133 Q N 0.933 120.643 119.800 -0.151 0.000 2.307 133 Q HA 0.292 4.633 4.340 0.002 0.000 0.262 133 Q C -0.239 175.707 176.000 -0.089 0.000 0.961 133 Q CA -0.930 54.806 55.803 -0.113 0.000 0.882 133 Q CB 0.979 29.635 28.738 -0.137 0.000 1.264 133 Q HN 0.771 nan 8.270 nan 0.000 0.446 134 K N 1.451 121.808 120.400 -0.072 0.000 2.319 134 K HA 0.093 4.414 4.320 0.002 0.000 0.265 134 K C 0.638 177.196 176.600 -0.070 0.000 1.000 134 K CA 0.320 56.556 56.287 -0.085 0.000 0.943 134 K CB 0.694 33.131 32.500 -0.105 0.000 0.950 134 K HN 0.653 nan 8.250 nan 0.000 0.485 135 T N -2.238 112.273 114.554 -0.070 0.000 3.009 135 T HA -0.051 4.300 4.350 0.002 0.000 0.258 135 T C 0.621 175.391 174.700 0.117 0.000 1.063 135 T CA 0.531 62.651 62.100 0.035 0.000 1.139 135 T CB -0.587 68.357 68.868 0.126 0.000 0.890 135 T HN 0.895 nan 8.240 nan 0.000 0.471 136 H N -1.343 117.719 119.070 -0.014 0.000 2.967 136 H HA 0.417 4.975 4.556 0.002 0.000 0.318 136 H C -1.491 173.832 175.328 -0.008 0.000 1.375 136 H CA -0.946 55.095 56.048 -0.011 0.000 1.132 136 H CB 0.367 30.124 29.762 -0.009 0.000 1.848 136 H HN -0.085 nan 8.280 nan 0.000 0.524 137 E N 1.670 121.913 120.200 0.073 0.000 2.729 137 E HA -0.087 4.265 4.350 0.002 0.000 0.246 137 E C 0.129 176.711 176.600 -0.030 0.000 0.984 137 E CA 0.588 56.998 56.400 0.016 0.000 0.951 137 E CB -0.166 29.568 29.700 0.058 0.000 0.914 137 E HN 0.593 nan 8.360 nan 0.000 0.509 138 N N 0.789 119.434 118.700 -0.092 0.000 2.878 138 N HA -0.155 4.587 4.740 0.002 0.000 0.247 138 N C 0.360 175.747 175.510 -0.206 0.000 1.021 138 N CA 1.321 54.315 53.050 -0.093 0.000 0.873 138 N CB -1.435 37.045 38.487 -0.013 0.000 1.128 138 N HN 0.557 nan 8.380 nan 0.000 0.571 139 G N -0.844 107.663 108.800 -0.488 0.000 2.502 139 G HA2 0.724 4.686 3.960 0.002 0.000 0.305 139 G HA3 0.724 4.686 3.960 0.002 0.000 0.305 139 G C 0.280 175.005 174.900 -0.292 0.000 1.190 139 G CA 0.199 44.870 45.100 -0.715 0.000 0.933 139 G HN 0.379 nan 8.290 nan 0.000 0.503 140 A N -0.571 122.151 122.820 -0.164 0.000 2.280 140 A HA 0.720 5.041 4.320 0.002 0.000 0.268 140 A C 1.066 178.616 177.584 -0.056 0.000 1.111 140 A CA 0.265 52.266 52.037 -0.061 0.000 0.814 140 A CB -0.038 18.960 19.000 -0.004 0.000 1.093 140 A HN 1.418 nan 8.150 nan 0.000 0.498 141 G N -0.412 108.376 108.800 -0.019 0.000 2.544 141 G HA2 0.395 4.356 3.960 0.002 0.000 0.242 141 G HA3 0.395 4.356 3.960 0.002 0.000 0.242 141 G C 0.109 174.992 174.900 -0.028 0.000 1.247 141 G CA -0.308 44.775 45.100 -0.027 0.000 0.840 141 G HN 0.864 nan 8.290 nan 0.000 0.578 142 K N 2.604 122.970 120.400 -0.057 0.000 2.349 142 K HA 0.264 4.586 4.320 0.002 0.000 0.288 142 K C -2.057 174.515 176.600 -0.047 0.000 1.058 142 K CA -1.097 55.158 56.287 -0.053 0.000 0.953 142 K CB 0.541 32.991 32.500 -0.084 0.000 0.997 142 K HN 0.163 nan 8.250 nan 0.000 0.477 143 P HA 0.030 nan 4.420 nan 0.000 0.272 143 P C -0.376 176.942 177.300 0.030 0.000 1.230 143 P CA -0.204 62.910 63.100 0.024 0.000 0.788 143 P CB 0.459 32.175 31.700 0.027 0.000 0.949 144 I N 1.968 122.588 120.570 0.084 0.000 2.683 144 I HA 0.037 4.209 4.170 0.002 0.000 0.286 144 I C 1.067 177.230 176.117 0.078 0.000 1.175 144 I CA 0.926 62.290 61.300 0.108 0.000 1.429 144 I CB -0.204 37.898 38.000 0.171 0.000 1.371 144 I HN 0.475 nan 8.210 nan 0.000 0.569 145 Q N 4.989 124.829 119.800 0.067 0.000 2.782 145 Q HA 0.724 5.065 4.340 0.002 0.000 0.308 145 Q C -0.474 175.564 176.000 0.063 0.000 0.883 145 Q CA -0.716 55.123 55.803 0.060 0.000 0.755 145 Q CB 2.081 30.838 28.738 0.032 0.000 1.454 145 Q HN 0.811 nan 8.270 nan 0.000 0.452 146 G N 0.362 109.201 108.800 0.064 0.000 2.396 146 G HA2 -0.078 3.884 3.960 0.002 0.000 0.254 146 G HA3 -0.078 3.884 3.960 0.002 0.000 0.254 146 G C -0.899 174.070 174.900 0.116 0.000 1.248 146 G CA -0.460 44.682 45.100 0.071 0.000 1.033 146 G HN 0.797 nan 8.290 nan 0.000 0.502 147 S N 0.827 116.627 115.700 0.166 0.000 2.558 147 S HA 0.426 4.898 4.470 0.002 0.000 0.291 147 S C 0.531 175.266 174.600 0.226 0.000 1.306 147 S CA 1.017 59.319 58.200 0.170 0.000 1.056 147 S CB 0.271 63.667 63.200 0.327 0.000 0.836 147 S HN 1.260 nan 8.310 nan 0.000 0.504 148 N N 0.198 118.929 118.700 0.051 0.000 2.525 148 N HA 0.713 5.454 4.740 0.002 0.000 0.270 148 N C -1.614 173.965 175.510 0.114 0.000 1.321 148 N CA -0.938 52.162 53.050 0.085 0.000 0.797 148 N CB 0.895 39.476 38.487 0.156 0.000 1.529 148 N HN 0.429 nan 8.380 nan 0.000 0.491 149 F N 0.553 120.405 119.950 -0.164 0.000 2.689 149 F HA 0.402 4.930 4.527 0.003 0.000 0.332 149 F C -1.702 173.969 175.800 -0.215 0.000 1.209 149 F CA -0.336 57.627 58.000 -0.062 0.000 1.028 149 F CB 1.174 40.169 39.000 -0.009 0.000 1.291 149 F HN 0.571 nan 8.300 nan 0.000 0.500 150 H N 6.779 125.652 119.070 -0.328 0.000 2.505 150 H HA 0.526 5.084 4.556 0.003 0.000 0.338 150 H C -1.612 173.548 175.328 -0.281 0.000 1.057 150 H CA -0.538 55.368 56.048 -0.236 0.000 1.202 150 H CB 2.377 32.113 29.762 -0.044 0.000 1.466 150 H HN 0.652 nan 8.280 nan 0.000 0.499 151 F N 5.091 124.890 119.950 -0.253 0.000 2.615 151 F HA 0.446 4.975 4.527 0.003 0.000 0.312 151 F C -2.119 173.808 175.800 0.210 0.000 1.119 151 F CA -1.047 56.863 58.000 -0.150 0.000 0.979 151 F CB 1.456 40.173 39.000 -0.471 0.000 1.266 151 F HN 0.415 nan 8.300 nan 0.000 0.444 152 F N 3.212 122.721 119.950 -0.735 0.000 2.645 152 F HA 0.984 5.511 4.527 0.001 0.000 0.310 152 F C -1.619 173.887 175.800 -0.490 0.000 1.102 152 F CA -0.906 56.851 58.000 -0.405 0.000 0.952 152 F CB 1.367 40.354 39.000 -0.022 0.000 1.326 152 F HN 0.770 nan 8.300 nan 0.000 0.456 153 A N 1.717 124.530 122.820 -0.012 0.000 2.515 153 A HA 0.826 5.148 4.320 0.002 0.000 0.298 153 A C -2.122 175.597 177.584 0.224 0.000 1.059 153 A CA -0.866 51.177 52.037 0.010 0.000 0.698 153 A CB 1.844 20.855 19.000 0.018 0.000 1.289 153 A HN 1.059 nan 8.150 nan 0.000 0.404 154 V N 0.841 120.875 119.914 0.199 0.000 2.577 154 V HA 0.858 4.980 4.120 0.002 0.000 0.303 154 V C 0.454 176.611 176.094 0.105 0.000 1.042 154 V CA 0.255 62.646 62.300 0.152 0.000 0.872 154 V CB 1.642 33.592 31.823 0.211 0.000 0.998 154 V HN 1.588 nan 8.190 nan 0.000 0.423 155 G N 2.011 110.865 108.800 0.091 0.000 2.692 155 G HA2 0.545 4.507 3.960 0.002 0.000 0.291 155 G HA3 0.545 4.507 3.960 0.002 0.000 0.291 155 G C 0.302 175.271 174.900 0.116 0.000 1.423 155 G CA 0.038 45.186 45.100 0.081 0.000 0.843 155 G HN 0.921 nan 8.290 nan 0.000 0.486 156 G N -0.994 107.862 108.800 0.094 0.000 3.181 156 G HA2 0.487 4.448 3.960 0.002 0.000 0.219 156 G HA3 0.487 4.448 3.960 0.002 0.000 0.219 156 G C 0.286 175.275 174.900 0.147 0.000 1.182 156 G CA 0.628 45.801 45.100 0.123 0.000 0.791 156 G HN 0.917 nan 8.290 nan 0.000 0.537 157 E N -1.316 118.932 120.200 0.079 0.000 2.422 157 E HA 0.324 4.675 4.350 0.002 0.000 0.280 157 E C -3.306 172.919 176.600 -0.624 0.000 1.091 157 E CA -2.186 54.102 56.400 -0.186 0.000 0.849 157 E CB 0.448 30.065 29.700 -0.138 0.000 1.353 157 E HN -0.150 nan 8.360 nan 0.000 0.449 158 P HA 0.026 nan 4.420 nan 0.000 0.267 158 P C -0.564 176.471 177.300 -0.442 0.000 1.200 158 P CA -0.400 62.151 63.100 -0.915 0.000 0.772 158 P CB 0.287 31.554 31.700 -0.721 0.000 0.855 159 L N 3.007 124.031 121.223 -0.333 0.000 2.462 159 L HA 0.077 4.418 4.340 0.002 0.000 0.272 159 L C 0.172 176.854 176.870 -0.314 0.000 1.166 159 L CA 0.561 55.258 54.840 -0.238 0.000 0.880 159 L CB -0.296 41.664 42.059 -0.164 0.000 1.142 159 L HN 0.326 nan 8.230 nan 0.000 0.473 160 E N 5.484 125.540 120.200 -0.240 0.000 2.283 160 E HA 0.460 4.812 4.350 0.002 0.000 0.278 160 E C -0.982 175.463 176.600 -0.258 0.000 1.027 160 E CA -0.292 55.964 56.400 -0.240 0.000 0.843 160 E CB 1.116 30.727 29.700 -0.148 0.000 1.062 160 E HN 0.557 nan 8.360 nan 0.000 0.401 161 L N 2.286 123.337 121.223 -0.286 0.000 2.333 161 L HA 0.456 4.798 4.340 0.002 0.000 0.269 161 L C -0.476 176.405 176.870 0.018 0.000 1.010 161 L CA -1.082 53.624 54.840 -0.224 0.000 0.818 161 L CB 1.745 43.531 42.059 -0.454 0.000 1.306 161 L HN 0.415 nan 8.230 nan 0.000 0.430 162 Q N 0.684 120.572 119.800 0.146 0.000 2.340 162 Q HA 0.594 4.935 4.340 0.002 0.000 0.268 162 Q C -0.581 175.589 176.000 0.283 0.000 1.031 162 Q CA -0.388 55.549 55.803 0.223 0.000 0.804 162 Q CB 2.205 30.993 28.738 0.084 0.000 1.286 162 Q HN 0.690 nan 8.270 nan 0.000 0.448 163 G N 1.905 110.826 108.800 0.202 0.000 2.353 163 G HA2 0.574 4.535 3.960 0.002 0.000 0.284 163 G HA3 0.574 4.535 3.960 0.002 0.000 0.284 163 G C -1.135 173.647 174.900 -0.196 0.000 1.172 163 G CA -0.320 44.574 45.100 -0.344 0.000 0.854 163 G HN 0.504 nan 8.290 nan 0.000 0.485 164 V N 3.270 123.015 119.914 -0.282 0.000 2.733 164 V HA 0.460 4.581 4.120 0.002 0.000 0.306 164 V C -0.266 175.706 176.094 -0.203 0.000 1.084 164 V CA -0.643 61.556 62.300 -0.169 0.000 0.905 164 V CB 1.785 33.543 31.823 -0.109 0.000 1.010 164 V HN 0.658 nan 8.190 nan 0.000 0.424 165 L N 2.772 123.923 121.223 -0.120 0.000 2.346 165 L HA 0.661 5.002 4.340 0.002 0.000 0.274 165 L C 1.261 178.132 176.870 0.002 0.000 1.007 165 L CA -0.584 54.219 54.840 -0.062 0.000 0.818 165 L CB 2.002 44.057 42.059 -0.006 0.000 1.284 165 L HN 0.753 nan 8.230 nan 0.000 0.424 166 A N 2.316 125.149 122.820 0.022 0.000 1.897 166 A HA -0.073 4.248 4.320 0.002 0.000 0.215 166 A C 0.798 178.448 177.584 0.110 0.000 1.181 166 A CA 1.305 53.374 52.037 0.054 0.000 0.620 166 A CB -0.265 18.768 19.000 0.055 0.000 0.821 166 A HN 0.729 nan 8.150 nan 0.000 0.443 167 N N -1.095 117.677 118.700 0.120 0.000 2.540 167 N HA 0.304 5.046 4.740 0.002 0.000 0.275 167 N C -0.031 175.530 175.510 0.086 0.000 1.053 167 N CA -0.755 52.374 53.050 0.133 0.000 0.876 167 N CB 0.888 39.483 38.487 0.180 0.000 1.284 167 N HN 0.290 nan 8.380 nan 0.000 0.518 168 Y N 2.610 122.922 120.300 0.021 0.000 2.574 168 Y HA 0.216 4.767 4.550 0.002 0.000 0.294 168 Y C 0.856 176.767 175.900 0.020 0.000 1.142 168 Y CA 0.744 58.853 58.100 0.015 0.000 1.314 168 Y CB 0.130 38.592 38.460 0.005 0.000 0.991 168 Y HN 0.385 nan 8.280 nan 0.000 0.555 169 R N 0.337 120.510 120.500 -0.545 0.000 2.359 169 R HA 0.174 4.515 4.340 0.002 0.000 0.231 169 R C 0.096 176.249 176.300 -0.245 0.000 0.913 169 R CA 0.128 55.940 56.100 -0.479 0.000 1.075 169 R CB 0.086 30.050 30.300 -0.560 0.000 1.087 169 R HN 0.125 nan 8.270 nan 0.000 0.515 170 T N 1.765 116.187 114.554 -0.221 0.000 2.928 170 T HA 0.034 4.385 4.350 0.002 0.000 0.305 170 T C 0.142 174.602 174.700 -0.401 0.000 1.035 170 T CA 0.411 62.292 62.100 -0.366 0.000 1.145 170 T CB 0.647 69.151 68.868 -0.608 0.000 0.963 170 T HN 0.035 nan 8.240 nan 0.000 0.545 171 K N 3.296 123.481 120.400 -0.359 0.000 2.257 171 K HA 0.256 4.578 4.320 0.002 0.000 0.270 171 K C -0.814 175.644 176.600 -0.235 0.000 1.098 171 K CA -0.341 55.818 56.287 -0.214 0.000 0.943 171 K CB 0.357 32.783 32.500 -0.123 0.000 1.316 171 K HN 0.511 nan 8.250 nan 0.000 0.447 172 Y N 3.156 123.440 120.300 -0.027 0.000 2.309 172 Y HA 0.129 4.681 4.550 0.003 0.000 0.327 172 Y C -1.450 174.444 175.900 -0.009 0.000 1.172 172 Y CA -2.101 55.989 58.100 -0.018 0.000 1.280 172 Y CB 0.066 38.512 38.460 -0.024 0.000 1.234 172 Y HN 0.495 nan 8.280 nan 0.000 0.512 173 P HA 0.074 nan 4.420 nan 0.000 0.272 173 P C -0.063 177.283 177.300 0.076 0.000 1.223 173 P CA -0.032 63.119 63.100 0.086 0.000 0.784 173 P CB 1.140 32.887 31.700 0.078 0.000 0.923 174 A N 2.186 125.034 122.820 0.046 0.000 2.019 174 A HA -0.164 4.157 4.320 0.002 0.000 0.219 174 A C 1.678 179.273 177.584 0.018 0.000 1.164 174 A CA 1.251 53.307 52.037 0.031 0.000 0.644 174 A CB -0.769 18.244 19.000 0.022 0.000 0.805 174 A HN 0.549 nan 8.150 nan 0.000 0.449 175 Q N 0.719 120.531 119.800 0.021 0.000 2.265 175 Q HA 0.050 4.392 4.340 0.002 0.000 0.217 175 Q C -0.224 175.771 176.000 -0.007 0.000 0.916 175 Q CA 0.763 56.570 55.803 0.007 0.000 0.948 175 Q CB -0.497 28.252 28.738 0.018 0.000 1.020 175 Q HN 0.756 nan 8.270 nan 0.000 0.462 176 T N -3.742 110.801 114.554 -0.017 0.000 2.909 176 T HA 0.516 4.867 4.350 0.002 0.000 0.299 176 T C -0.218 174.411 174.700 -0.117 0.000 1.073 176 T CA -0.761 61.304 62.100 -0.058 0.000 0.999 176 T CB 2.033 70.898 68.868 -0.005 0.000 1.098 176 T HN -0.153 nan 8.240 nan 0.000 0.477 177 V N 3.558 123.312 119.914 -0.266 0.000 2.368 177 V HA 0.594 4.715 4.120 0.002 0.000 0.266 177 V C 0.870 176.985 176.094 0.035 0.000 1.045 177 V CA -0.280 61.845 62.300 -0.293 0.000 0.899 177 V CB 0.102 31.404 31.823 -0.868 0.000 1.006 177 V HN 1.250 nan 8.190 nan 0.000 0.470 178 T N 3.461 118.066 114.554 0.085 0.000 2.907 178 T HA 0.670 5.021 4.350 0.002 0.000 0.290 178 T C -3.046 171.685 174.700 0.051 0.000 1.066 178 T CA -2.512 59.592 62.100 0.008 0.000 1.012 178 T CB 1.951 70.542 68.868 -0.461 0.000 1.184 178 T HN 0.328 nan 8.240 nan 0.000 0.522 179 P HA 0.169 nan 4.420 nan 0.000 0.261 179 P C -0.370 176.844 177.300 -0.142 0.000 1.183 179 P CA -0.123 62.717 63.100 -0.434 0.000 0.761 179 P CB 0.285 31.270 31.700 -1.192 0.000 0.785 180 K N 3.170 123.630 120.400 0.099 0.000 2.218 180 K HA 0.121 4.442 4.320 0.002 0.000 0.276 180 K C 0.408 177.128 176.600 0.200 0.000 1.022 180 K CA -0.260 56.109 56.287 0.138 0.000 0.946 180 K CB 0.160 32.749 32.500 0.148 0.000 1.000 180 K HN 0.489 nan 8.250 nan 0.000 0.468 181 N N 0.027 118.813 118.700 0.143 0.000 2.725 181 N HA -0.236 4.505 4.740 0.002 0.000 0.251 181 N C -0.636 174.998 175.510 0.206 0.000 1.031 181 N CA 0.292 53.429 53.050 0.144 0.000 0.720 181 N CB -0.824 37.729 38.487 0.110 0.000 0.930 181 N HN 0.699 nan 8.380 nan 0.000 0.543 182 A N 0.594 123.533 122.820 0.198 0.000 2.546 182 A HA 0.370 4.691 4.320 0.002 0.000 0.243 182 A C 1.118 178.853 177.584 0.253 0.000 1.063 182 A CA 1.048 53.224 52.037 0.232 0.000 0.757 182 A CB 0.227 19.319 19.000 0.152 0.000 0.991 182 A HN 0.459 nan 8.150 nan 0.000 0.503 183 T N -1.329 113.318 114.554 0.155 0.000 2.724 183 T HA 0.431 4.783 4.350 0.002 0.000 0.274 183 T C 1.018 175.381 174.700 -0.562 0.000 0.984 183 T CA 0.074 62.128 62.100 -0.076 0.000 1.024 183 T CB 0.443 69.263 68.868 -0.079 0.000 1.320 183 T HN 0.439 nan 8.240 nan 0.000 0.555 184 V N 1.299 120.776 119.914 -0.727 0.000 2.380 184 V HA -0.138 3.983 4.120 0.002 0.000 0.251 184 V C 1.962 177.791 176.094 -0.442 0.000 1.063 184 V CA 2.292 64.096 62.300 -0.827 0.000 1.055 184 V CB -0.707 30.856 31.823 -0.432 0.000 0.657 184 V HN 0.835 nan 8.190 nan 0.000 0.455 185 D N -0.820 119.426 120.400 -0.257 0.000 2.340 185 D HA 0.013 4.654 4.640 0.002 0.000 0.220 185 D C 2.127 178.382 176.300 -0.075 0.000 1.039 185 D CA 0.506 54.421 54.000 -0.141 0.000 0.866 185 D CB 0.292 41.024 40.800 -0.113 0.000 0.913 185 D HN 0.362 nan 8.370 nan 0.000 0.523 186 S N 0.644 116.320 115.700 -0.040 0.000 2.507 186 S HA -0.084 4.388 4.470 0.002 0.000 0.235 186 S C 1.702 176.317 174.600 0.025 0.000 0.988 186 S CA 0.555 58.803 58.200 0.081 0.000 0.944 186 S CB 0.076 63.378 63.200 0.170 0.000 0.762 186 S HN 0.368 nan 8.310 nan 0.000 0.526 187 Q N 0.351 120.147 119.800 -0.007 0.000 2.424 187 Q HA 0.045 4.387 4.340 0.002 0.000 0.204 187 Q C 1.488 177.475 176.000 -0.022 0.000 0.933 187 Q CA 0.310 56.113 55.803 -0.001 0.000 0.929 187 Q CB 0.234 28.982 28.738 0.017 0.000 1.037 187 Q HN 0.725 nan 8.270 nan 0.000 0.511 188 Q N -1.167 118.614 119.800 -0.031 0.000 3.082 188 Q HA 0.343 4.684 4.340 0.002 0.000 0.211 188 Q C -0.271 175.715 176.000 -0.024 0.000 1.155 188 Q CA -0.809 54.976 55.803 -0.030 0.000 0.396 188 Q CB 0.433 29.150 28.738 -0.036 0.000 5.496 188 Q HN -0.031 nan 8.270 nan 0.000 0.293 189 M N 2.165 121.747 119.600 -0.029 0.000 2.105 189 M HA 0.327 4.808 4.480 0.002 0.000 0.350 189 M C -1.088 175.183 176.300 -0.047 0.000 1.308 189 M CA 0.118 55.402 55.300 -0.028 0.000 1.108 189 M CB -0.166 32.418 32.600 -0.028 0.000 1.622 189 M HN 0.653 nan 8.290 nan 0.000 0.468 190 N N 1.558 120.228 118.700 -0.050 0.000 2.617 190 N HA 0.159 4.900 4.740 0.002 0.000 0.263 190 N C 0.645 176.046 175.510 -0.182 0.000 1.074 190 N CA -0.074 52.887 53.050 -0.148 0.000 0.841 190 N CB 1.035 39.386 38.487 -0.227 0.000 1.221 190 N HN 0.660 nan 8.380 nan 0.000 0.529 191 T N -0.501 113.979 114.554 -0.124 0.000 3.155 191 T HA -0.070 4.281 4.350 0.002 0.000 0.264 191 T C 0.823 175.468 174.700 -0.092 0.000 1.160 191 T CA 0.750 62.804 62.100 -0.077 0.000 1.075 191 T CB -0.001 68.837 68.868 -0.051 0.000 0.921 191 T HN 0.360 nan 8.240 nan 0.000 0.533 192 D N 1.052 121.330 120.400 -0.203 0.000 2.234 192 D HA -0.042 4.599 4.640 0.002 0.000 0.205 192 D C 0.462 176.724 176.300 -0.064 0.000 0.962 192 D CA 0.757 54.654 54.000 -0.171 0.000 0.855 192 D CB -0.224 40.430 40.800 -0.243 0.000 0.951 192 D HN 0.530 nan 8.370 nan 0.000 0.500 193 H N 1.743 120.851 119.070 0.064 0.000 2.998 193 H HA 0.174 4.732 4.556 0.002 0.000 0.241 193 H C 0.245 175.721 175.328 0.247 0.000 1.852 193 H CA 0.219 56.353 56.048 0.143 0.000 1.419 193 H CB -0.380 29.392 29.762 0.017 0.000 1.793 193 H HN -0.130 nan 8.280 nan 0.000 0.553 194 K N 1.245 121.812 120.400 0.279 0.000 2.164 194 K HA 0.825 5.147 4.320 0.002 0.000 0.258 194 K C 0.010 176.657 176.600 0.079 0.000 0.951 194 K CA -0.776 55.609 56.287 0.164 0.000 0.844 194 K CB 3.031 35.565 32.500 0.057 0.000 1.099 194 K HN 0.479 nan 8.250 nan 0.000 0.435 195 A N 0.674 123.425 122.820 -0.115 0.000 2.557 195 A HA 0.687 5.008 4.320 0.002 0.000 0.292 195 A C -1.308 176.033 177.584 -0.405 0.000 1.139 195 A CA -0.673 51.173 52.037 -0.318 0.000 0.665 195 A CB 1.175 19.756 19.000 -0.698 0.000 1.285 195 A HN 0.443 nan 8.150 nan 0.000 0.433 196 V N -1.944 117.693 119.914 -0.460 0.000 2.876 196 V HA 0.782 4.903 4.120 0.002 0.000 0.312 196 V C -0.685 174.945 176.094 -0.772 0.000 1.085 196 V CA -0.789 61.207 62.300 -0.506 0.000 0.945 196 V CB 1.589 33.210 31.823 -0.336 0.000 1.017 196 V HN 1.284 nan 8.190 nan 0.000 0.428 197 L N 4.579 125.343 121.223 -0.764 0.000 2.404 197 L HA 0.473 4.815 4.340 0.002 0.000 0.277 197 L C 0.639 177.261 176.870 -0.412 0.000 1.184 197 L CA 0.655 55.007 54.840 -0.814 0.000 1.013 197 L CB -0.520 41.176 42.059 -0.605 0.000 1.318 197 L HN 0.955 nan 8.230 nan 0.000 0.435 198 D N 1.258 121.491 120.400 -0.278 0.000 2.441 198 D HA 0.076 4.717 4.640 0.002 0.000 0.210 198 D C -0.131 176.221 176.300 0.086 0.000 1.102 198 D CA 0.207 54.178 54.000 -0.047 0.000 0.840 198 D CB 0.202 40.978 40.800 -0.041 0.000 0.990 198 D HN 0.360 nan 8.370 nan 0.000 0.505 199 K N 0.686 121.191 120.400 0.175 0.000 2.378 199 K HA 0.243 4.564 4.320 0.002 0.000 0.252 199 K C -1.077 175.647 176.600 0.205 0.000 0.931 199 K CA -0.786 55.617 56.287 0.193 0.000 0.794 199 K CB 2.502 35.114 32.500 0.187 0.000 1.181 199 K HN -0.040 nan 8.250 nan 0.000 0.425 200 D N 2.670 123.156 120.400 0.143 0.000 2.308 200 D HA -0.000 4.641 4.640 0.002 0.000 0.251 200 D C 0.195 176.576 176.300 0.135 0.000 1.127 200 D CA 0.420 54.506 54.000 0.143 0.000 0.876 200 D CB 0.614 41.480 40.800 0.109 0.000 1.176 200 D HN 0.801 nan 8.370 nan 0.000 0.446 201 N N 2.004 120.797 118.700 0.155 0.000 2.776 201 N HA -0.268 4.474 4.740 0.002 0.000 0.250 201 N C -0.096 175.474 175.510 0.100 0.000 1.112 201 N CA 0.589 53.713 53.050 0.123 0.000 0.733 201 N CB -0.861 37.680 38.487 0.090 0.000 1.097 201 N HN 0.455 nan 8.380 nan 0.000 0.558 202 A N -0.737 122.156 122.820 0.121 0.000 2.074 202 A HA 0.238 4.560 4.320 0.002 0.000 0.200 202 A C 0.052 177.576 177.584 -0.100 0.000 1.335 202 A CA 0.265 52.286 52.037 -0.026 0.000 0.922 202 A CB 0.170 19.096 19.000 -0.124 0.000 0.972 202 A HN 0.312 nan 8.150 nan 0.000 0.475 203 Y N 1.253 121.596 120.300 0.071 0.000 2.434 203 Y HA 0.411 4.962 4.550 0.003 0.000 0.341 203 Y C -2.591 173.485 175.900 0.293 0.000 0.965 203 Y CA -3.059 55.115 58.100 0.123 0.000 1.205 203 Y CB 0.393 38.776 38.460 -0.129 0.000 1.121 203 Y HN 0.131 nan 8.280 nan 0.000 0.507 204 P HA -0.033 nan 4.420 nan 0.000 0.267 204 P C 0.884 178.337 177.300 0.255 0.000 1.205 204 P CA 0.203 63.425 63.100 0.202 0.000 0.765 204 P CB 1.086 32.812 31.700 0.043 0.000 0.828 205 V N 4.137 124.094 119.914 0.072 0.000 2.392 205 V HA -0.266 3.856 4.120 0.002 0.000 0.249 205 V C 2.028 178.069 176.094 -0.088 0.000 1.059 205 V CA 2.398 64.640 62.300 -0.097 0.000 1.051 205 V CB -1.393 30.214 31.823 -0.359 0.000 0.658 205 V HN 0.680 nan 8.190 nan 0.000 0.455 206 E N -1.107 119.028 120.200 -0.109 0.000 2.516 206 E HA -0.140 4.211 4.350 0.002 0.000 0.199 206 E C 1.769 178.268 176.600 -0.169 0.000 1.069 206 E CA 1.266 57.585 56.400 -0.135 0.000 0.876 206 E CB -0.377 29.294 29.700 -0.048 0.000 0.843 206 E HN 0.625 nan 8.360 nan 0.000 0.530 207 C N -0.536 118.630 119.300 -0.224 0.000 2.820 207 C HA 0.288 4.749 4.460 0.002 0.000 0.323 207 C C -0.023 174.545 174.990 -0.703 0.000 1.279 207 C CA -0.598 58.078 59.018 -0.571 0.000 1.790 207 C CB -0.654 26.553 27.740 -0.889 0.000 2.328 207 C HN 0.473 nan 8.230 nan 0.000 0.579 208 W N 0.401 121.671 121.300 -0.051 0.000 2.819 208 W HA 0.623 5.284 4.660 0.002 0.000 0.337 208 W C -0.526 175.938 176.519 -0.092 0.000 1.077 208 W CA -0.698 56.598 57.345 -0.081 0.000 1.226 208 W CB 1.028 30.413 29.460 -0.125 0.000 1.419 208 W HN -0.113 nan 8.180 nan 0.000 0.502 209 V N -0.130 119.838 119.914 0.089 0.000 3.001 209 V HA 0.721 4.842 4.120 0.002 0.000 0.314 209 V C -2.581 173.420 176.094 -0.156 0.000 1.099 209 V CA -3.428 58.841 62.300 -0.052 0.000 0.989 209 V CB 1.701 33.479 31.823 -0.075 0.000 1.040 209 V HN 0.325 nan 8.190 nan 0.000 0.434 210 P HA 0.126 nan 4.420 nan 0.000 0.268 210 P C -0.934 176.201 177.300 -0.274 0.000 1.204 210 P CA 0.408 63.229 63.100 -0.465 0.000 0.768 210 P CB 0.473 31.528 31.700 -1.076 0.000 0.842 211 D N 4.451 124.752 120.400 -0.166 0.000 2.339 211 D HA 0.112 4.753 4.640 0.002 0.000 0.241 211 D C -1.327 175.002 176.300 0.049 0.000 1.183 211 D CA -2.347 51.630 54.000 -0.038 0.000 0.859 211 D CB 0.697 41.479 40.800 -0.030 0.000 1.067 211 D HN 0.186 nan 8.370 nan 0.000 0.484 212 P HA -0.077 nan 4.420 nan 0.000 0.233 212 P C 0.880 178.226 177.300 0.076 0.000 1.167 212 P CA 0.467 63.658 63.100 0.151 0.000 0.770 212 P CB 0.159 31.940 31.700 0.136 0.000 0.837 213 S N -2.203 113.524 115.700 0.046 0.000 2.562 213 S HA 0.125 4.596 4.470 0.002 0.000 0.221 213 S C 1.004 175.613 174.600 0.016 0.000 0.975 213 S CA 0.045 58.259 58.200 0.024 0.000 0.918 213 S CB -0.296 62.912 63.200 0.014 0.000 0.772 213 S HN 0.124 nan 8.310 nan 0.000 0.531 214 K N 0.202 120.615 120.400 0.022 0.000 1.761 214 K HA 0.421 4.742 4.320 0.002 0.000 0.275 214 K C -0.519 176.097 176.600 0.028 0.000 0.950 214 K CA -0.979 55.313 56.287 0.008 0.000 0.951 214 K CB 0.072 32.563 32.500 -0.015 0.000 2.864 214 K HN -0.052 nan 8.250 nan 0.000 1.032 215 N N 1.745 120.453 118.700 0.014 0.000 2.754 215 N HA -0.194 4.548 4.740 0.002 0.000 0.248 215 N C 0.409 175.931 175.510 0.020 0.000 1.093 215 N CA 1.020 54.092 53.050 0.037 0.000 0.699 215 N CB -0.812 37.763 38.487 0.145 0.000 1.016 215 N HN 0.650 nan 8.380 nan 0.000 0.552 216 E N 0.223 120.423 120.200 0.000 0.000 2.265 216 E HA -0.119 4.233 4.350 0.002 0.000 0.196 216 E C 0.950 177.546 176.600 -0.007 0.000 0.996 216 E CA 0.977 57.373 56.400 -0.008 0.000 0.832 216 E CB 0.087 29.782 29.700 -0.009 0.000 0.756 216 E HN 0.273 nan 8.360 nan 0.000 0.491 217 N N -0.165 118.532 118.700 -0.005 0.000 2.275 217 N HA 0.089 4.831 4.740 0.002 0.000 0.236 217 N C -1.516 174.001 175.510 0.012 0.000 1.154 217 N CA 0.075 53.127 53.050 0.003 0.000 0.866 217 N CB 1.009 39.496 38.487 -0.000 0.000 1.093 217 N HN -0.107 nan 8.380 nan 0.000 0.515 218 T N 0.215 114.777 114.554 0.012 0.000 2.909 218 T HA 0.482 4.834 4.350 0.002 0.000 0.299 218 T C -1.062 173.633 174.700 -0.007 0.000 1.073 218 T CA -0.733 61.384 62.100 0.029 0.000 0.999 218 T CB 1.686 70.584 68.868 0.050 0.000 1.098 218 T HN -0.086 nan 8.240 nan 0.000 0.477 219 R N 2.475 122.959 120.500 -0.027 0.000 2.387 219 R HA 0.553 4.894 4.340 0.002 0.000 0.314 219 R C -1.216 174.898 176.300 -0.311 0.000 0.958 219 R CA -0.751 55.224 56.100 -0.208 0.000 0.846 219 R CB 1.074 31.331 30.300 -0.071 0.000 1.147 219 R HN 0.811 nan 8.270 nan 0.000 0.447 220 Y N -0.158 119.718 120.300 -0.706 0.000 2.576 220 Y HA 0.812 5.364 4.550 0.004 0.000 0.346 220 Y C -1.315 173.865 175.900 -1.199 0.000 1.018 220 Y CA -1.905 55.742 58.100 -0.755 0.000 1.050 220 Y CB 1.540 39.858 38.460 -0.237 0.000 1.280 220 Y HN 0.355 nan 8.280 nan 0.000 0.474 221 F N 0.925 120.622 119.950 -0.423 0.000 2.588 221 F HA 0.774 5.301 4.527 0.001 0.000 0.318 221 F C 0.072 175.807 175.800 -0.109 0.000 1.155 221 F CA -0.989 56.833 58.000 -0.297 0.000 0.967 221 F CB 2.502 41.190 39.000 -0.520 0.000 1.236 221 F HN 0.961 nan 8.300 nan 0.000 0.455 222 G N 0.588 109.616 108.800 0.380 0.000 2.718 222 G HA2 0.643 4.604 3.960 0.002 0.000 0.295 222 G HA3 0.643 4.604 3.960 0.002 0.000 0.295 222 G C -1.789 173.332 174.900 0.368 0.000 1.421 222 G CA -0.874 44.474 45.100 0.412 0.000 0.902 222 G HN 0.468 nan 8.290 nan 0.000 0.501 223 T N 0.727 115.457 114.554 0.293 0.000 2.879 223 T HA 0.421 4.772 4.350 0.002 0.000 0.290 223 T C -1.547 173.460 174.700 0.511 0.000 0.993 223 T CA -0.292 62.020 62.100 0.353 0.000 0.975 223 T CB 1.347 70.359 68.868 0.241 0.000 0.981 223 T HN 0.496 nan 8.240 nan 0.000 0.439 224 Y N 2.740 123.299 120.300 0.431 0.000 2.330 224 Y HA 0.582 5.133 4.550 0.002 0.000 0.336 224 Y C -0.326 175.712 175.900 0.230 0.000 1.036 224 Y CA -0.402 57.925 58.100 0.379 0.000 1.125 224 Y CB 1.142 39.727 38.460 0.207 0.000 1.194 224 Y HN 0.569 nan 8.280 nan 0.000 0.469 225 T N 5.142 119.349 114.554 -0.579 0.000 2.841 225 T HA 0.598 4.950 4.350 0.002 0.000 0.285 225 T C -0.183 174.060 174.700 -0.761 0.000 0.991 225 T CA -0.610 61.203 62.100 -0.478 0.000 0.966 225 T CB 1.250 70.040 68.868 -0.129 0.000 0.962 225 T HN 0.949 nan 8.240 nan 0.000 0.438 226 G N 0.532 109.057 108.800 -0.459 0.000 2.416 226 G HA2 0.745 4.707 3.960 0.002 0.000 0.329 226 G HA3 0.745 4.707 3.960 0.002 0.000 0.329 226 G C -0.136 174.766 174.900 0.003 0.000 1.173 226 G CA -0.760 44.253 45.100 -0.145 0.000 0.929 226 G HN 1.089 nan 8.290 nan 0.000 0.475 227 G N 1.420 110.251 108.800 0.051 0.000 2.634 227 G HA2 0.221 4.182 3.960 0.002 0.000 0.568 227 G HA3 0.221 4.182 3.960 0.002 0.000 0.568 227 G C 0.357 175.283 174.900 0.043 0.000 1.495 227 G CA 0.192 45.321 45.100 0.048 0.000 0.903 227 G HN 0.811 nan 8.290 nan 0.000 0.646 228 E N 0.937 121.157 120.200 0.034 0.000 2.347 228 E HA -0.070 4.281 4.350 0.002 0.000 0.196 228 E C 0.723 177.328 176.600 0.009 0.000 1.008 228 E CA 0.873 57.282 56.400 0.015 0.000 0.852 228 E CB 0.094 29.791 29.700 -0.006 0.000 0.783 228 E HN 0.360 nan 8.360 nan 0.000 0.505 229 N N 0.871 119.580 118.700 0.014 0.000 2.204 229 N HA 0.108 4.850 4.740 0.002 0.000 0.219 229 N C -0.466 175.055 175.510 0.019 0.000 1.151 229 N CA -0.097 52.960 53.050 0.012 0.000 0.867 229 N CB 1.301 39.793 38.487 0.008 0.000 1.043 229 N HN -0.051 nan 8.380 nan 0.000 0.516 230 V N 3.660 123.589 119.914 0.025 0.000 2.493 230 V HA 0.074 4.195 4.120 0.002 0.000 0.292 230 V C -2.034 174.079 176.094 0.032 0.000 1.016 230 V CA -0.775 61.540 62.300 0.025 0.000 1.097 230 V CB 0.480 32.315 31.823 0.020 0.000 0.947 230 V HN 0.021 nan 8.190 nan 0.000 0.479 231 P HA 0.260 nan 4.420 nan 0.000 0.282 231 P C -2.469 174.846 177.300 0.025 0.000 1.274 231 P CA -1.531 61.583 63.100 0.024 0.000 0.770 231 P CB 0.024 31.733 31.700 0.015 0.000 0.867 232 P HA 0.036 nan 4.420 nan 0.000 0.268 232 P C -0.760 176.519 177.300 -0.035 0.000 1.204 232 P CA 0.340 63.457 63.100 0.027 0.000 0.768 232 P CB 0.418 32.151 31.700 0.055 0.000 0.842 233 V N 5.004 124.866 119.914 -0.086 0.000 2.409 233 V HA 0.367 4.489 4.120 0.002 0.000 0.290 233 V C 0.022 175.917 176.094 -0.332 0.000 1.017 233 V CA -0.380 61.809 62.300 -0.186 0.000 0.841 233 V CB 1.272 33.011 31.823 -0.139 0.000 1.003 233 V HN 0.369 nan 8.190 nan 0.000 0.426 234 L N 5.205 126.193 121.223 -0.392 0.000 2.406 234 L HA 0.612 4.954 4.340 0.002 0.000 0.272 234 L C -0.576 176.050 176.870 -0.406 0.000 0.980 234 L CA -0.592 54.021 54.840 -0.379 0.000 0.831 234 L CB 1.836 43.763 42.059 -0.220 0.000 1.253 234 L HN 0.595 nan 8.230 nan 0.000 0.406 235 H N 4.669 123.690 119.070 -0.082 0.000 2.467 235 H HA 0.633 5.191 4.556 0.004 0.000 0.331 235 H C -0.418 174.868 175.328 -0.069 0.000 1.120 235 H CA -0.481 55.529 56.048 -0.064 0.000 1.270 235 H CB 2.503 32.230 29.762 -0.059 0.000 1.466 235 H HN 0.537 nan 8.280 nan 0.000 0.504 236 I N -0.801 119.805 120.570 0.060 0.000 2.647 236 I HA 0.691 4.862 4.170 0.002 0.000 0.295 236 I C -0.462 175.655 176.117 -0.001 0.000 1.078 236 I CA -0.661 60.643 61.300 0.006 0.000 1.048 236 I CB 2.753 40.745 38.000 -0.013 0.000 1.239 236 I HN 0.465 nan 8.210 nan 0.000 0.421 237 T N 2.250 116.789 114.554 -0.025 0.000 2.831 237 T HA 0.269 4.620 4.350 0.002 0.000 0.333 237 T C -0.965 173.709 174.700 -0.044 0.000 1.684 237 T CA -0.571 61.510 62.100 -0.032 0.000 1.049 237 T CB 1.380 70.228 68.868 -0.034 0.000 1.518 237 T HN 0.935 nan 8.240 nan 0.000 0.491 238 N N 0.543 119.218 118.700 -0.041 0.000 2.234 238 N HA 0.118 4.859 4.740 0.002 0.000 0.227 238 N C 0.928 176.416 175.510 -0.037 0.000 1.151 238 N CA 0.435 53.461 53.050 -0.041 0.000 0.865 238 N CB 0.289 38.751 38.487 -0.041 0.000 1.066 238 N HN 0.638 nan 8.380 nan 0.000 0.515 239 T N -4.404 110.125 114.554 -0.041 0.000 3.044 239 T HA 0.521 4.872 4.350 0.002 0.000 0.260 239 T C 0.516 175.187 174.700 -0.047 0.000 1.019 239 T CA -0.277 61.799 62.100 -0.039 0.000 0.921 239 T CB 0.106 68.953 68.868 -0.036 0.000 1.053 239 T HN 0.253 nan 8.240 nan 0.000 0.533 240 A N 1.439 124.224 122.820 -0.059 0.000 2.274 240 A HA 0.671 4.992 4.320 0.002 0.000 0.309 240 A C -0.044 177.493 177.584 -0.078 0.000 1.226 240 A CA -0.482 51.512 52.037 -0.071 0.000 0.853 240 A CB 0.582 19.530 19.000 -0.086 0.000 1.146 240 A HN 0.337 nan 8.150 nan 0.000 0.518 241 T N 2.040 116.554 114.554 -0.067 0.000 2.841 241 T HA 0.554 4.906 4.350 0.002 0.000 0.283 241 T C -0.216 174.447 174.700 -0.060 0.000 1.000 241 T CA -0.234 61.830 62.100 -0.061 0.000 0.977 241 T CB 1.530 70.377 68.868 -0.035 0.000 0.979 241 T HN 0.549 nan 8.240 nan 0.000 0.446 242 T N 2.571 117.089 114.554 -0.060 0.000 2.771 242 T HA 0.485 4.836 4.350 0.002 0.000 0.281 242 T C 0.123 174.836 174.700 0.022 0.000 0.982 242 T CA -0.510 61.562 62.100 -0.045 0.000 0.978 242 T CB 0.978 69.795 68.868 -0.085 0.000 0.930 242 T HN 0.338 nan 8.240 nan 0.000 0.447 243 V N 5.072 125.009 119.914 0.038 0.000 2.498 243 V HA 0.262 4.383 4.120 0.002 0.000 0.279 243 V C 0.886 177.045 176.094 0.108 0.000 1.048 243 V CA -0.305 62.034 62.300 0.066 0.000 0.967 243 V CB 1.174 33.028 31.823 0.051 0.000 0.988 243 V HN 0.839 nan 8.190 nan 0.000 0.473 244 L N 4.793 126.083 121.223 0.111 0.000 2.640 244 L HA 0.314 4.655 4.340 0.002 0.000 0.230 244 L C 0.326 177.250 176.870 0.089 0.000 1.123 244 L CA 0.090 55.008 54.840 0.129 0.000 0.900 244 L CB 0.025 42.164 42.059 0.133 0.000 1.146 244 L HN 0.471 nan 8.230 nan 0.000 0.484 245 L N 0.877 122.144 121.223 0.074 0.000 2.426 245 L HA 0.104 4.445 4.340 0.002 0.000 0.271 245 L C 0.288 177.183 176.870 0.042 0.000 1.169 245 L CA -0.462 54.410 54.840 0.054 0.000 0.836 245 L CB 0.190 42.279 42.059 0.050 0.000 1.112 245 L HN 0.147 nan 8.230 nan 0.000 0.465 246 D N 1.004 121.420 120.400 0.026 0.000 2.478 246 D HA 0.059 4.700 4.640 0.002 0.000 0.274 246 D C 0.683 176.990 176.300 0.012 0.000 1.234 246 D CA -0.545 53.462 54.000 0.012 0.000 1.069 246 D CB 0.406 41.206 40.800 0.000 0.000 1.113 246 D HN 0.418 nan 8.370 nan 0.000 0.571 247 E N -0.792 119.411 120.200 0.005 0.000 2.331 247 E HA -0.165 4.186 4.350 0.002 0.000 0.199 247 E C 1.368 177.972 176.600 0.008 0.000 1.008 247 E CA 1.117 57.521 56.400 0.006 0.000 0.843 247 E CB -0.582 29.119 29.700 0.001 0.000 0.761 247 E HN 0.459 nan 8.360 nan 0.000 0.507 248 Q N -0.486 119.318 119.800 0.007 0.000 2.356 248 Q HA 0.233 4.574 4.340 0.002 0.000 0.205 248 Q C 0.969 176.976 176.000 0.011 0.000 0.901 248 Q CA 0.654 56.462 55.803 0.007 0.000 0.938 248 Q CB 0.663 29.403 28.738 0.004 0.000 1.081 248 Q HN 0.380 nan 8.270 nan 0.000 0.517 249 G N 0.764 109.574 108.800 0.016 0.000 2.149 249 G HA2 -0.212 3.750 3.960 0.002 0.000 0.235 249 G HA3 -0.212 3.750 3.960 0.002 0.000 0.235 249 G C -0.173 174.742 174.900 0.024 0.000 1.018 249 G CA 0.197 45.310 45.100 0.022 0.000 0.728 249 G HN 0.183 nan 8.290 nan 0.000 0.508 250 V N 0.234 120.161 119.914 0.021 0.000 2.448 250 V HA 0.816 4.937 4.120 0.002 0.000 0.295 250 V C 1.032 177.144 176.094 0.030 0.000 1.025 250 V CA -0.162 62.152 62.300 0.022 0.000 0.859 250 V CB 1.546 33.377 31.823 0.013 0.000 0.988 250 V HN 0.721 nan 8.190 nan 0.000 0.431 251 G N 4.578 113.403 108.800 0.041 0.000 2.547 251 G HA2 0.574 4.535 3.960 0.002 0.000 0.291 251 G HA3 0.574 4.535 3.960 0.002 0.000 0.291 251 G C -2.840 172.090 174.900 0.049 0.000 1.211 251 G CA -1.704 43.428 45.100 0.053 0.000 0.950 251 G HN 0.543 nan 8.290 nan 0.000 0.504 252 P HA 0.078 nan 4.420 nan 0.000 0.262 252 P C -0.418 176.921 177.300 0.065 0.000 1.182 252 P CA 0.351 63.484 63.100 0.055 0.000 0.761 252 P CB 0.404 32.143 31.700 0.064 0.000 0.795 253 L N 4.202 125.457 121.223 0.054 0.000 2.260 253 L HA 0.279 4.621 4.340 0.002 0.000 0.289 253 L C -0.026 176.889 176.870 0.075 0.000 1.057 253 L CA -0.603 54.272 54.840 0.059 0.000 0.811 253 L CB 0.533 42.611 42.059 0.033 0.000 1.184 253 L HN 0.350 nan 8.230 nan 0.000 0.429 254 C N 3.799 123.165 119.300 0.111 0.000 2.289 254 C HA 0.193 4.655 4.460 0.002 0.000 0.340 254 C C 0.822 175.881 174.990 0.114 0.000 1.152 254 C CA -1.097 57.997 59.018 0.127 0.000 1.650 254 C CB -1.187 26.652 27.740 0.165 0.000 2.203 254 C HN 0.676 nan 8.230 nan 0.000 0.511 255 K N 2.423 122.881 120.400 0.097 0.000 2.382 255 K HA 0.370 4.691 4.320 0.002 0.000 0.275 255 K C 0.966 177.616 176.600 0.084 0.000 1.009 255 K CA 0.500 56.834 56.287 0.077 0.000 0.970 255 K CB 0.375 32.912 32.500 0.062 0.000 0.934 255 K HN 0.853 nan 8.250 nan 0.000 0.479 256 A N 3.333 126.191 122.820 0.065 0.000 2.783 256 A HA -0.207 4.114 4.320 0.002 0.000 0.292 256 A C -0.279 177.349 177.584 0.074 0.000 1.495 256 A CA 0.966 53.038 52.037 0.059 0.000 0.787 256 A CB -1.941 17.090 19.000 0.052 0.000 1.017 256 A HN 0.998 nan 8.150 nan 0.000 0.516 257 D N -1.457 119.012 120.400 0.114 0.000 2.686 257 D HA -0.146 4.496 4.640 0.002 0.000 0.235 257 D C 0.045 176.399 176.300 0.090 0.000 1.160 257 D CA 1.798 55.907 54.000 0.182 0.000 0.645 257 D CB -1.715 39.204 40.800 0.198 0.000 1.039 257 D HN 0.985 nan 8.370 nan 0.000 0.423 258 S N -0.470 115.265 115.700 0.059 0.000 2.548 258 S HA 0.751 5.222 4.470 0.002 0.000 0.286 258 S C -0.325 174.256 174.600 -0.031 0.000 1.098 258 S CA -0.873 57.309 58.200 -0.031 0.000 0.930 258 S CB 2.822 65.994 63.200 -0.047 0.000 1.070 258 S HN 0.246 nan 8.310 nan 0.000 0.480 259 L N 1.994 123.126 121.223 -0.152 0.000 2.341 259 L HA 0.715 5.057 4.340 0.002 0.000 0.267 259 L C -2.039 174.669 176.870 -0.270 0.000 1.009 259 L CA -0.469 54.304 54.840 -0.111 0.000 0.819 259 L CB 1.337 43.320 42.059 -0.126 0.000 1.323 259 L HN 0.706 nan 8.230 nan 0.000 0.425 260 Y N 3.120 123.366 120.300 -0.091 0.000 2.376 260 Y HA 0.629 5.180 4.550 0.002 0.000 0.340 260 Y C -0.486 175.313 175.900 -0.169 0.000 0.965 260 Y CA -0.749 57.282 58.100 -0.114 0.000 1.078 260 Y CB 2.176 40.588 38.460 -0.080 0.000 1.193 260 Y HN 0.415 nan 8.280 nan 0.000 0.452 261 V N 0.052 119.877 119.914 -0.147 0.000 2.540 261 V HA 0.898 5.019 4.120 0.002 0.000 0.302 261 V C -0.585 175.401 176.094 -0.179 0.000 1.035 261 V CA -0.612 61.456 62.300 -0.388 0.000 0.873 261 V CB 1.535 32.696 31.823 -1.104 0.000 0.992 261 V HN 0.680 nan 8.190 nan 0.000 0.428 262 S N 2.514 118.219 115.700 0.008 0.000 2.570 262 S HA 1.024 5.495 4.470 0.002 0.000 0.286 262 S C -0.242 174.623 174.600 0.443 0.000 1.099 262 S CA -0.247 58.098 58.200 0.242 0.000 0.913 262 S CB 1.831 65.213 63.200 0.303 0.000 1.085 262 S HN 1.897 nan 8.310 nan 0.000 0.480 263 A N 1.068 124.203 122.820 0.524 0.000 2.594 263 A HA 0.740 5.061 4.320 0.002 0.000 0.296 263 A C -1.788 176.049 177.584 0.422 0.000 1.061 263 A CA -0.629 51.730 52.037 0.537 0.000 0.689 263 A CB 1.094 20.383 19.000 0.481 0.000 1.280 263 A HN 0.696 nan 8.150 nan 0.000 0.406 264 V N 1.554 121.679 119.914 0.350 0.000 2.686 264 V HA 0.600 4.721 4.120 0.002 0.000 0.306 264 V C -1.252 174.838 176.094 -0.007 0.000 1.065 264 V CA -0.587 61.763 62.300 0.083 0.000 0.894 264 V CB 2.208 33.997 31.823 -0.055 0.000 1.004 264 V HN 0.870 nan 8.190 nan 0.000 0.424 265 D N 4.417 124.789 120.400 -0.047 0.000 2.735 265 D HA 0.339 4.980 4.640 0.002 0.000 0.291 265 D C -0.284 175.889 176.300 -0.212 0.000 1.205 265 D CA -0.073 53.836 54.000 -0.151 0.000 0.777 265 D CB 1.383 42.236 40.800 0.089 0.000 1.234 265 D HN 0.405 nan 8.370 nan 0.000 0.520 266 I N 1.230 121.627 120.570 -0.288 0.000 2.406 266 I HA 0.019 4.190 4.170 0.002 0.000 0.293 266 I C 1.538 177.559 176.117 -0.160 0.000 1.101 266 I CA -0.297 60.904 61.300 -0.165 0.000 1.334 266 I CB 0.702 38.577 38.000 -0.208 0.000 1.421 266 I HN 0.247 nan 8.210 nan 0.000 0.513 267 C N 4.784 124.114 119.300 0.050 0.000 2.485 267 C HA 0.305 4.767 4.460 0.002 0.000 0.277 267 C C 1.376 176.498 174.990 0.220 0.000 1.376 267 C CA 0.680 59.813 59.018 0.191 0.000 1.759 267 C CB -1.272 26.589 27.740 0.203 0.000 1.970 267 C HN 1.071 nan 8.230 nan 0.000 0.509 268 G N -0.643 108.321 108.800 0.273 0.000 2.332 268 G HA2 0.231 4.193 3.960 0.002 0.000 0.265 268 G HA3 0.231 4.193 3.960 0.002 0.000 0.265 268 G C -1.767 173.323 174.900 0.317 0.000 1.329 268 G CA -0.823 44.458 45.100 0.302 0.000 0.949 268 G HN 0.097 nan 8.290 nan 0.000 0.476 269 L N 0.449 121.756 121.223 0.140 0.000 2.317 269 L HA 0.656 4.998 4.340 0.002 0.000 0.281 269 L C -0.541 176.379 176.870 0.083 0.000 1.024 269 L CA -0.762 54.086 54.840 0.013 0.000 0.810 269 L CB 1.863 43.816 42.059 -0.177 0.000 1.240 269 L HN 0.544 nan 8.230 nan 0.000 0.427 270 F N 1.926 121.855 119.950 -0.034 0.000 2.404 270 F HA 0.362 4.890 4.527 0.002 0.000 0.345 270 F C 0.131 175.899 175.800 -0.053 0.000 1.110 270 F CA -0.163 57.822 58.000 -0.026 0.000 1.130 270 F CB 1.204 40.201 39.000 -0.005 0.000 1.129 270 F HN 0.318 nan 8.300 nan 0.000 0.500 271 T N 6.478 120.546 114.554 -0.809 0.000 2.743 271 T HA 0.243 4.594 4.350 0.002 0.000 0.292 271 T C -0.130 174.056 174.700 -0.856 0.000 0.972 271 T CA -0.757 60.972 62.100 -0.618 0.000 0.967 271 T CB 0.291 68.940 68.868 -0.365 0.000 0.926 271 T HN 0.516 nan 8.240 nan 0.000 0.459 272 N N 1.642 120.063 118.700 -0.464 0.000 2.399 272 N HA 0.088 4.829 4.740 0.002 0.000 0.250 272 N C 1.492 176.898 175.510 -0.174 0.000 1.272 272 N CA -0.065 52.842 53.050 -0.240 0.000 0.928 272 N CB 0.807 39.276 38.487 -0.029 0.000 1.158 272 N HN 0.482 nan 8.380 nan 0.000 0.463 273 T N -0.176 114.326 114.554 -0.088 0.000 2.778 273 T HA -0.172 4.179 4.350 0.002 0.000 0.269 273 T C 1.908 176.573 174.700 -0.058 0.000 1.050 273 T CA 1.851 63.913 62.100 -0.064 0.000 1.137 273 T CB -0.180 68.674 68.868 -0.024 0.000 0.860 273 T HN 0.681 nan 8.240 nan 0.000 0.468 274 S N 0.120 115.790 115.700 -0.051 0.000 2.446 274 S HA 0.334 4.806 4.470 0.002 0.000 0.225 274 S C 1.956 176.522 174.600 -0.056 0.000 1.016 274 S CA 0.830 59.005 58.200 -0.042 0.000 0.943 274 S CB -0.058 63.126 63.200 -0.028 0.000 0.786 274 S HN 0.733 nan 8.310 nan 0.000 0.508 275 G N 0.992 109.744 108.800 -0.080 0.000 2.229 275 G HA2 -0.175 3.787 3.960 0.002 0.000 0.189 275 G HA3 -0.175 3.787 3.960 0.002 0.000 0.189 275 G C 0.246 175.090 174.900 -0.093 0.000 1.000 275 G CA -0.002 45.044 45.100 -0.089 0.000 0.663 275 G HN 1.150 nan 8.290 nan 0.000 0.493 276 T N -0.775 113.733 114.554 -0.077 0.000 2.918 276 T HA 0.623 4.974 4.350 0.002 0.000 0.302 276 T C -0.066 174.580 174.700 -0.090 0.000 1.045 276 T CA 0.228 62.286 62.100 -0.070 0.000 1.114 276 T CB 1.943 70.790 68.868 -0.036 0.000 0.965 276 T HN 0.438 nan 8.240 nan 0.000 0.540 277 Q N 1.239 120.978 119.800 -0.102 0.000 2.394 277 Q HA 0.451 4.792 4.340 0.002 0.000 0.273 277 Q C -0.911 175.021 176.000 -0.114 0.000 1.089 277 Q CA -0.977 54.750 55.803 -0.127 0.000 0.812 277 Q CB 2.530 31.149 28.738 -0.199 0.000 1.353 277 Q HN 0.816 nan 8.270 nan 0.000 0.438 278 Q N 0.766 120.542 119.800 -0.040 0.000 2.331 278 Q HA 0.376 4.718 4.340 0.002 0.000 0.272 278 Q C -1.275 174.739 176.000 0.022 0.000 1.062 278 Q CA -0.846 54.944 55.803 -0.022 0.000 0.806 278 Q CB 1.521 30.320 28.738 0.101 0.000 1.312 278 Q HN 0.511 nan 8.270 nan 0.000 0.431 279 W N 1.788 123.142 121.300 0.090 0.000 2.231 279 W HA 0.135 4.797 4.660 0.003 0.000 0.341 279 W C 0.460 177.026 176.519 0.078 0.000 1.298 279 W CA 0.169 57.562 57.345 0.081 0.000 1.266 279 W CB 0.412 29.909 29.460 0.063 0.000 1.172 279 W HN 0.509 nan 8.180 nan 0.000 0.568 280 K N 2.235 122.847 120.400 0.353 0.000 2.221 280 K HA 0.718 5.040 4.320 0.002 0.000 0.258 280 K C -0.162 176.541 176.600 0.171 0.000 0.944 280 K CA -0.467 55.946 56.287 0.209 0.000 0.823 280 K CB 1.327 33.929 32.500 0.170 0.000 1.113 280 K HN 0.506 nan 8.250 nan 0.000 0.431 281 G N 2.841 111.711 108.800 0.115 0.000 2.569 281 G HA2 0.714 4.676 3.960 0.002 0.000 0.300 281 G HA3 0.714 4.676 3.960 0.002 0.000 0.300 281 G C -1.567 173.382 174.900 0.082 0.000 1.269 281 G CA -0.763 44.389 45.100 0.086 0.000 0.959 281 G HN 0.508 nan 8.290 nan 0.000 0.478 282 L N 0.515 121.792 121.223 0.090 0.000 2.371 282 L HA 0.470 4.811 4.340 0.002 0.000 0.262 282 L C -2.319 174.615 176.870 0.107 0.000 1.006 282 L CA -2.089 52.806 54.840 0.091 0.000 0.818 282 L CB 3.136 45.252 42.059 0.096 0.000 1.354 282 L HN 0.307 nan 8.230 nan 0.000 0.415 283 P HA 0.229 nan 4.420 nan 0.000 0.272 283 P C -1.367 176.031 177.300 0.163 0.000 1.240 283 P CA -0.451 62.744 63.100 0.158 0.000 0.791 283 P CB 0.569 32.376 31.700 0.179 0.000 0.978 284 R N 0.801 121.412 120.500 0.185 0.000 2.628 284 R HA 0.445 4.786 4.340 0.002 0.000 0.288 284 R C -1.646 174.681 176.300 0.044 0.000 0.980 284 R CA -0.813 55.324 56.100 0.061 0.000 0.891 284 R CB 0.915 31.209 30.300 -0.011 0.000 1.188 284 R HN 0.496 nan 8.270 nan 0.000 0.450 285 Y N 4.070 124.187 120.300 -0.306 0.000 2.361 285 Y HA 0.544 5.096 4.550 0.002 0.000 0.332 285 Y C -1.616 173.918 175.900 -0.609 0.000 1.101 285 Y CA -0.542 57.275 58.100 -0.473 0.000 1.137 285 Y CB 0.964 39.082 38.460 -0.570 0.000 1.207 285 Y HN 0.489 nan 8.280 nan 0.000 0.463 286 F N 4.459 123.717 119.950 -1.153 0.000 2.563 286 F HA 0.514 5.042 4.527 0.002 0.000 0.316 286 F C -0.585 174.510 175.800 -1.174 0.000 1.076 286 F CA -1.068 56.392 58.000 -0.900 0.000 0.921 286 F CB 2.138 40.855 39.000 -0.472 0.000 1.209 286 F HN 0.332 nan 8.300 nan 0.000 0.462 287 K N 3.890 123.992 120.400 -0.497 0.000 2.690 287 K HA 0.589 4.911 4.320 0.002 0.000 0.243 287 K C -1.955 174.571 176.600 -0.124 0.000 0.982 287 K CA -0.353 55.755 56.287 -0.299 0.000 0.955 287 K CB 0.965 33.373 32.500 -0.154 0.000 1.185 287 K HN 0.614 nan 8.250 nan 0.000 0.467 288 I N 2.361 122.874 120.570 -0.094 0.000 2.441 288 I HA 0.263 4.434 4.170 0.002 0.000 0.295 288 I C -0.021 176.074 176.117 -0.036 0.000 0.994 288 I CA -0.365 60.909 61.300 -0.043 0.000 1.144 288 I CB 2.198 40.173 38.000 -0.042 0.000 1.314 288 I HN 0.398 nan 8.210 nan 0.000 0.445 289 T N 6.901 121.462 114.554 0.011 0.000 2.794 289 T HA 0.754 5.105 4.350 0.002 0.000 0.280 289 T C -0.453 174.304 174.700 0.094 0.000 0.987 289 T CA -0.404 61.730 62.100 0.055 0.000 0.993 289 T CB 0.714 69.635 68.868 0.088 0.000 0.939 289 T HN 0.153 nan 8.240 nan 0.000 0.449 290 L N 3.129 124.414 121.223 0.104 0.000 2.354 290 L HA 0.749 5.091 4.340 0.002 0.000 0.264 290 L C 0.138 177.163 176.870 0.260 0.000 1.008 290 L CA -1.010 53.922 54.840 0.153 0.000 0.819 290 L CB 1.818 43.908 42.059 0.051 0.000 1.339 290 L HN 0.616 nan 8.230 nan 0.000 0.420 291 R N -0.103 120.512 120.500 0.192 0.000 2.854 291 R HA 0.693 5.034 4.340 0.002 0.000 0.271 291 R C -1.258 175.009 176.300 -0.055 0.000 0.994 291 R CA -1.059 54.971 56.100 -0.117 0.000 0.945 291 R CB 1.629 31.651 30.300 -0.463 0.000 1.194 291 R HN 0.375 nan 8.270 nan 0.000 0.476 292 K N 1.493 121.699 120.400 -0.323 0.000 2.276 292 K HA 0.239 4.561 4.320 0.002 0.000 0.283 292 K C -0.408 176.028 176.600 -0.273 0.000 1.044 292 K CA -0.388 55.634 56.287 -0.442 0.000 0.944 292 K CB 1.267 33.432 32.500 -0.560 0.000 1.012 292 K HN 0.442 nan 8.250 nan 0.000 0.472 293 R N 1.112 121.481 120.500 -0.218 0.000 2.686 293 R HA 0.236 4.577 4.340 0.002 0.000 0.283 293 R C -1.046 175.180 176.300 -0.123 0.000 0.978 293 R CA -0.415 55.603 56.100 -0.137 0.000 0.897 293 R CB 1.676 31.927 30.300 -0.081 0.000 1.192 293 R HN 0.534 nan 8.270 nan 0.000 0.457 294 S N 2.391 118.034 115.700 -0.095 0.000 2.505 294 S HA 0.330 4.801 4.470 0.002 0.000 0.276 294 S C -0.409 174.156 174.600 -0.058 0.000 1.274 294 S CA -0.517 57.637 58.200 -0.077 0.000 1.053 294 S CB 0.822 63.984 63.200 -0.063 0.000 0.919 294 S HN 0.419 nan 8.310 nan 0.000 0.490 295 V N 1.400 121.282 119.914 -0.054 0.000 3.102 295 V HA 0.683 4.804 4.120 0.002 0.000 0.312 295 V C -0.611 175.463 176.094 -0.034 0.000 1.135 295 V CA -1.181 61.096 62.300 -0.039 0.000 1.022 295 V CB 1.938 33.740 31.823 -0.035 0.000 1.056 295 V HN 0.577 nan 8.190 nan 0.000 0.436 296 K N 2.911 123.296 120.400 -0.026 0.000 2.267 296 K HA 0.381 4.702 4.320 0.002 0.000 0.282 296 K C -0.570 176.018 176.600 -0.020 0.000 1.078 296 K CA 0.052 56.325 56.287 -0.022 0.000 0.903 296 K CB 0.734 33.223 32.500 -0.018 0.000 1.111 296 K HN 0.951 nan 8.250 nan 0.000 0.475 297 N N 0.000 118.687 118.700 -0.021 0.000 1.763 297 N HA 0.000 4.741 4.740 0.002 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667