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 1zvm_1_D DATA FIRST_RESID 46 DATA SEQUENCE WRQQWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE EDTLLGYLAD DLTWcGEFAT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRPDKFL QcVKNPEDSS DATA SEQUENCE cT 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.478 176.519 -0.068 0.000 1.175 46 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 46 W CB 0.000 29.439 29.460 -0.036 0.000 1.126 47 R N 2.865 122.820 120.500 -0.907 0.000 2.623 47 R HA 0.128 4.468 4.340 -0.001 0.000 0.271 47 R C 0.890 176.927 176.300 -0.438 0.000 1.043 47 R CA 1.194 56.785 56.100 -0.848 0.000 1.083 47 R CB 0.912 30.389 30.300 -1.371 0.000 0.974 47 R HN 0.242 nan 8.270 nan 0.000 0.436 48 Q N 1.404 121.022 119.800 -0.303 0.000 2.422 48 Q HA 0.131 4.471 4.340 -0.001 0.000 0.255 48 Q C -0.187 175.660 176.000 -0.254 0.000 0.864 48 Q CA 0.332 56.010 55.803 -0.209 0.000 0.968 48 Q CB 1.205 29.892 28.738 -0.086 0.000 1.130 48 Q HN 0.596 nan 8.270 nan 0.000 0.556 49 Q N -1.268 118.349 119.800 -0.304 0.000 2.482 49 Q HA 0.291 4.631 4.340 -0.001 0.000 0.286 49 Q C -1.613 174.192 176.000 -0.325 0.000 1.007 49 Q CA -0.670 54.966 55.803 -0.278 0.000 0.801 49 Q CB 1.701 30.390 28.738 -0.081 0.000 1.455 49 Q HN 0.037 nan 8.270 nan 0.000 0.398 50 W N -0.222 121.066 121.300 -0.019 0.000 2.116 50 W HA 0.280 4.940 4.660 -0.001 0.000 0.374 50 W C 1.080 177.602 176.519 0.005 0.000 1.445 50 W CA -0.314 57.019 57.345 -0.020 0.000 1.582 50 W CB 0.675 30.109 29.460 -0.044 0.000 1.263 50 W HN 0.563 nan 8.180 nan 0.000 0.683 51 S N -0.214 115.671 115.700 0.308 0.000 2.517 51 S HA 0.176 4.645 4.470 -0.001 0.000 0.214 51 S C 0.562 175.241 174.600 0.131 0.000 0.991 51 S CA -0.040 58.264 58.200 0.174 0.000 0.906 51 S CB 0.010 63.301 63.200 0.151 0.000 0.789 51 S HN 0.539 nan 8.310 nan 0.000 0.513 52 G N 2.258 111.138 108.800 0.132 0.000 2.488 52 G HA2 0.544 4.503 3.960 -0.001 0.000 0.318 52 G HA3 0.544 4.503 3.960 -0.001 0.000 0.318 52 G C -3.106 171.825 174.900 0.052 0.000 1.188 52 G CA -1.723 43.412 45.100 0.059 0.000 0.944 52 G HN 0.024 nan 8.290 nan 0.000 0.495 53 P HA 0.192 nan 4.420 nan 0.000 0.269 53 P C 0.703 178.004 177.300 0.002 0.000 1.215 53 P CA 0.105 63.218 63.100 0.021 0.000 0.780 53 P CB 0.748 32.454 31.700 0.009 0.000 0.898 54 G N 0.883 109.702 108.800 0.031 0.000 2.616 54 G HA2 0.226 4.185 3.960 -0.001 0.000 0.268 54 G HA3 0.226 4.185 3.960 -0.001 0.000 0.268 54 G C -0.465 174.407 174.900 -0.046 0.000 1.213 54 G CA -0.316 44.794 45.100 0.016 0.000 0.926 54 G HN 0.386 nan 8.290 nan 0.000 0.523 55 T N 1.210 115.678 114.554 -0.143 0.000 2.905 55 T HA 0.165 4.514 4.350 -0.001 0.000 0.299 55 T C 0.942 175.616 174.700 -0.042 0.000 1.024 55 T CA 0.394 62.343 62.100 -0.252 0.000 1.151 55 T CB 0.164 68.729 68.868 -0.506 0.000 0.987 55 T HN 0.503 nan 8.240 nan 0.000 0.535 56 T N 4.183 118.723 114.554 -0.024 0.000 2.933 56 T HA 0.019 4.368 4.350 -0.001 0.000 0.306 56 T C 0.629 175.520 174.700 0.317 0.000 1.045 56 T CA 0.102 62.291 62.100 0.148 0.000 1.143 56 T CB 0.256 69.239 68.868 0.192 0.000 1.003 56 T HN 0.461 nan 8.240 nan 0.000 0.540 57 K N 2.458 123.027 120.400 0.282 0.000 2.368 57 K HA 0.089 4.408 4.320 -0.001 0.000 0.282 57 K C 0.333 177.060 176.600 0.211 0.000 1.035 57 K CA -0.399 56.050 56.287 0.270 0.000 0.973 57 K CB 0.284 32.856 32.500 0.118 0.000 0.957 57 K HN 0.444 nan 8.250 nan 0.000 0.474 58 R N 2.638 123.258 120.500 0.200 0.000 3.532 58 R HA -0.204 4.135 4.340 -0.001 0.000 0.284 58 R C 0.398 176.760 176.300 0.103 0.000 1.140 58 R CA 0.721 56.874 56.100 0.089 0.000 0.768 58 R CB -2.748 27.562 30.300 0.016 0.000 1.252 58 R HN 0.783 nan 8.270 nan 0.000 0.454 59 F N 1.859 121.859 119.950 0.083 0.000 2.102 59 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 59 F C -0.592 175.060 175.800 -0.246 0.000 1.105 59 F CA 1.450 59.443 58.000 -0.012 0.000 1.239 59 F CB -0.832 38.216 39.000 0.081 0.000 0.991 59 F HN 0.064 nan 8.300 nan 0.000 0.474 60 P HA -0.172 nan 4.420 nan 0.000 0.215 60 P C 1.257 177.950 177.300 -1.011 0.000 1.157 60 P CA 2.183 64.487 63.100 -1.327 0.000 0.868 60 P CB -0.033 31.172 31.700 -0.825 0.000 0.788 61 E N -1.374 118.507 120.200 -0.532 0.000 2.204 61 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 61 E C 1.828 178.235 176.600 -0.322 0.000 0.989 61 E CA 1.401 57.579 56.400 -0.371 0.000 0.824 61 E CB -1.058 28.515 29.700 -0.212 0.000 0.756 61 E HN 0.247 nan 8.360 nan 0.000 0.477 62 T N -0.265 114.094 114.554 -0.325 0.000 2.942 62 T HA -0.042 4.307 4.350 -0.001 0.000 0.265 62 T C 1.930 176.451 174.700 -0.299 0.000 1.062 62 T CA 0.709 62.665 62.100 -0.239 0.000 1.139 62 T CB -0.023 68.764 68.868 -0.135 0.000 0.883 62 T HN -0.013 nan 8.240 nan 0.000 0.468 63 V N 1.231 120.844 119.914 -0.501 0.000 2.488 63 V HA 0.003 4.122 4.120 -0.001 0.000 0.246 63 V C 2.273 178.232 176.094 -0.225 0.000 1.046 63 V CA 0.920 62.981 62.300 -0.399 0.000 1.053 63 V CB -0.419 31.063 31.823 -0.569 0.000 0.679 63 V HN 0.298 nan 8.190 nan 0.000 0.458 64 L N 0.806 121.840 121.223 -0.317 0.000 2.072 64 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 64 L C 2.471 179.281 176.870 -0.099 0.000 1.079 64 L CA 2.228 56.956 54.840 -0.186 0.000 0.752 64 L CB -0.874 41.021 42.059 -0.273 0.000 0.906 64 L HN 0.211 nan 8.230 nan 0.000 0.436 65 A N -0.455 122.292 122.820 -0.121 0.000 1.902 65 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 65 A C 2.427 180.027 177.584 0.027 0.000 1.181 65 A CA 1.804 53.812 52.037 -0.048 0.000 0.623 65 A CB -0.528 18.435 19.000 -0.062 0.000 0.818 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 R N -1.236 119.272 120.500 0.013 0.000 2.073 66 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 66 R C 2.433 178.904 176.300 0.284 0.000 1.134 66 R CA 1.488 57.672 56.100 0.139 0.000 0.952 66 R CB -0.973 29.292 30.300 -0.059 0.000 0.850 66 R HN 0.677 nan 8.270 nan 0.000 0.433 67 c N 0.505 119.197 118.600 0.153 0.000 2.413 67 c HA -0.099 4.470 4.570 -0.001 0.000 0.276 67 c C 2.621 176.810 174.090 0.165 0.000 1.236 67 c CA 0.856 57.278 56.329 0.154 0.000 1.735 67 c CB -0.777 41.782 42.510 0.083 0.000 2.031 67 c HN 0.305 nan 8.230 nan 0.000 0.474 68 V N 1.179 121.159 119.914 0.110 0.000 2.295 68 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 68 V C 2.828 178.990 176.094 0.113 0.000 1.049 68 V CA 2.069 64.421 62.300 0.087 0.000 1.024 68 V CB -0.780 31.069 31.823 0.044 0.000 0.648 68 V HN 0.480 nan 8.190 nan 0.000 0.447 69 K N -0.784 119.707 120.400 0.151 0.000 2.057 69 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 69 K C 2.136 178.819 176.600 0.139 0.000 1.049 69 K CA 1.783 58.161 56.287 0.151 0.000 0.931 69 K CB -0.531 32.099 32.500 0.216 0.000 0.714 69 K HN 0.593 nan 8.250 nan 0.000 0.440 70 Y N 1.777 122.126 120.300 0.083 0.000 2.114 70 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 70 Y C 2.434 178.361 175.900 0.044 0.000 1.143 70 Y CA 2.860 60.934 58.100 -0.044 0.000 1.135 70 Y CB -0.595 37.817 38.460 -0.080 0.000 0.980 70 Y HN 0.268 nan 8.280 nan 0.000 0.499 71 T N -1.300 113.400 114.554 0.244 0.000 2.849 71 T HA -0.255 4.094 4.350 -0.001 0.000 0.270 71 T C 1.493 176.235 174.700 0.070 0.000 1.066 71 T CA 1.526 63.720 62.100 0.156 0.000 1.130 71 T CB -0.627 68.306 68.868 0.109 0.000 0.864 71 T HN 0.765 nan 8.240 nan 0.000 0.481 72 E N 1.131 121.357 120.200 0.042 0.000 2.112 72 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 72 E C 2.218 178.795 176.600 -0.038 0.000 0.979 72 E CA 0.590 56.995 56.400 0.008 0.000 0.814 72 E CB -0.538 29.168 29.700 0.010 0.000 0.762 72 E HN 0.548 nan 8.360 nan 0.000 0.460 73 I N 0.627 121.151 120.570 -0.076 0.000 2.252 73 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 73 I C 0.548 176.479 176.117 -0.310 0.000 1.102 73 I CA 0.879 62.066 61.300 -0.188 0.000 1.385 73 I CB -0.214 37.650 38.000 -0.227 0.000 1.064 73 I HN 0.126 nan 8.210 nan 0.000 0.414 74 H N 0.570 119.482 119.070 -0.264 0.000 2.680 74 H HA 0.208 4.763 4.556 -0.001 0.000 0.260 74 H C -1.874 173.431 175.328 -0.039 0.000 1.328 74 H CA -2.073 53.875 56.048 -0.166 0.000 1.269 74 H CB 0.358 29.972 29.762 -0.247 0.000 1.446 74 H HN -0.067 nan 8.280 nan 0.000 0.527 75 P HA -0.182 nan 4.420 nan 0.000 0.218 75 P C 0.981 178.353 177.300 0.120 0.000 1.146 75 P CA 1.181 64.319 63.100 0.064 0.000 0.813 75 P CB 0.415 32.132 31.700 0.028 0.000 0.778 76 E N -1.224 119.064 120.200 0.147 0.000 2.331 76 E HA -0.117 4.233 4.350 -0.001 0.000 0.199 76 E C 1.078 177.847 176.600 0.282 0.000 1.008 76 E CA 0.840 57.350 56.400 0.183 0.000 0.843 76 E CB -0.307 29.501 29.700 0.180 0.000 0.761 76 E HN 0.313 nan 8.360 nan 0.000 0.507 77 M N -0.220 119.527 119.600 0.246 0.000 2.404 77 M HA 0.115 4.594 4.480 -0.001 0.000 0.271 77 M C 1.563 177.859 176.300 -0.007 0.000 1.128 77 M CA 0.085 55.476 55.300 0.151 0.000 0.982 77 M CB 0.047 32.751 32.600 0.173 0.000 1.445 77 M HN -0.009 nan 8.290 nan 0.000 0.495 78 R N 1.243 121.811 120.500 0.114 0.000 2.211 78 R HA -0.183 4.156 4.340 -0.001 0.000 0.240 78 R C 1.947 178.279 176.300 0.053 0.000 1.144 78 R CA 1.596 57.740 56.100 0.073 0.000 0.992 78 R CB -0.247 30.110 30.300 0.093 0.000 0.869 78 R HN 0.524 nan 8.270 nan 0.000 0.462 79 H N -1.330 117.776 119.070 0.060 0.000 2.524 79 H HA 0.049 4.605 4.556 -0.001 0.000 0.282 79 H C 0.286 175.645 175.328 0.052 0.000 1.016 79 H CA 0.171 56.249 56.048 0.050 0.000 1.270 79 H CB -0.483 29.305 29.762 0.044 0.000 1.394 79 H HN -0.054 nan 8.280 nan 0.000 0.568 80 V N 2.967 122.602 119.914 -0.464 0.000 2.479 80 V HA -0.065 4.054 4.120 -0.001 0.000 0.281 80 V C 0.081 176.131 176.094 -0.074 0.000 1.031 80 V CA 0.032 62.169 62.300 -0.272 0.000 1.038 80 V CB 0.834 32.494 31.823 -0.272 0.000 0.981 80 V HN 0.311 nan 8.190 nan 0.000 0.478 81 D N 3.944 124.333 120.400 -0.019 0.000 2.441 81 D HA 0.172 4.811 4.640 -0.001 0.000 0.221 81 D C 1.026 177.343 176.300 0.029 0.000 1.156 81 D CA -0.210 53.799 54.000 0.015 0.000 0.896 81 D CB 0.588 41.407 40.800 0.030 0.000 1.028 81 D HN 0.570 nan 8.370 nan 0.000 0.509 82 c N 2.708 121.326 118.600 0.031 0.000 2.398 82 c HA -0.170 4.399 4.570 -0.001 0.000 0.279 82 c C 2.358 176.500 174.090 0.087 0.000 1.250 82 c CA 0.743 57.104 56.329 0.053 0.000 1.786 82 c CB -0.803 41.733 42.510 0.043 0.000 2.018 82 c HN 0.723 nan 8.230 nan 0.000 0.494 83 Q N 0.982 120.828 119.800 0.076 0.000 2.224 83 Q HA -0.093 4.247 4.340 -0.001 0.000 0.203 83 Q C 2.165 178.243 176.000 0.130 0.000 0.970 83 Q CA 1.841 57.711 55.803 0.111 0.000 0.865 83 Q CB -0.317 28.467 28.738 0.076 0.000 0.922 83 Q HN 0.604 nan 8.270 nan 0.000 0.445 84 S N -1.138 114.613 115.700 0.085 0.000 2.387 84 S HA -0.059 4.410 4.470 -0.001 0.000 0.226 84 S C 1.786 176.426 174.600 0.067 0.000 1.026 84 S CA 0.964 59.202 58.200 0.062 0.000 0.972 84 S CB -0.175 63.051 63.200 0.044 0.000 0.814 84 S HN 0.265 nan 8.310 nan 0.000 0.477 85 V N 1.420 121.388 119.914 0.090 0.000 2.295 85 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 85 V C 1.947 178.140 176.094 0.165 0.000 1.049 85 V CA 1.620 63.982 62.300 0.104 0.000 1.024 85 V CB -0.645 31.240 31.823 0.102 0.000 0.648 85 V HN 0.738 nan 8.190 nan 0.000 0.447 86 W N 1.173 122.486 121.300 0.023 0.000 2.338 86 W HA -0.203 4.457 4.660 -0.001 0.000 0.304 86 W C 2.120 178.649 176.519 0.018 0.000 1.212 86 W CA 1.951 59.291 57.345 -0.008 0.000 1.264 86 W CB -0.271 29.136 29.460 -0.088 0.000 1.142 86 W HN 0.357 nan 8.180 nan 0.000 0.512 87 D N 0.706 121.019 120.400 -0.145 0.000 2.123 87 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 87 D C 2.334 178.492 176.300 -0.237 0.000 0.992 87 D CA 2.127 55.982 54.000 -0.242 0.000 0.833 87 D CB -0.681 40.082 40.800 -0.062 0.000 0.954 87 D HN 0.226 nan 8.370 nan 0.000 0.455 88 A N 0.318 123.077 122.820 -0.101 0.000 1.898 88 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 88 A C 2.157 179.749 177.584 0.013 0.000 1.181 88 A CA 0.712 52.724 52.037 -0.041 0.000 0.620 88 A CB -0.989 18.014 19.000 0.006 0.000 0.819 88 A HN 0.270 nan 8.150 nan 0.000 0.442 89 F N 0.226 120.068 119.950 -0.179 0.000 2.102 89 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 89 F C 2.432 178.100 175.800 -0.221 0.000 1.105 89 F CA 1.799 59.723 58.000 -0.127 0.000 1.239 89 F CB 0.020 38.886 39.000 -0.224 0.000 0.991 89 F HN 0.174 nan 8.300 nan 0.000 0.474 90 K N 0.246 120.355 120.400 -0.485 0.000 2.026 90 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 90 K C 2.194 178.397 176.600 -0.661 0.000 1.048 90 K CA 1.368 57.122 56.287 -0.890 0.000 0.929 90 K CB -0.725 30.969 32.500 -1.343 0.000 0.713 90 K HN 0.372 nan 8.250 nan 0.000 0.439 91 G N 0.351 108.917 108.800 -0.390 0.000 2.462 91 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 91 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 91 G C 1.464 176.242 174.900 -0.203 0.000 1.121 91 G CA 0.915 45.855 45.100 -0.267 0.000 0.758 91 G HN 0.432 nan 8.290 nan 0.000 0.559 92 A N 0.226 122.977 122.820 -0.115 0.000 2.125 92 A HA 0.222 4.542 4.320 -0.001 0.000 0.219 92 A C 1.859 179.413 177.584 -0.050 0.000 1.156 92 A CA 1.599 53.561 52.037 -0.125 0.000 0.671 92 A CB -0.359 18.507 19.000 -0.223 0.000 0.794 92 A HN 0.922 nan 8.150 nan 0.000 0.459 93 F N -1.541 118.370 119.950 -0.065 0.000 2.912 93 F HA 0.398 4.924 4.527 -0.001 0.000 0.357 93 F C 0.295 176.107 175.800 0.019 0.000 1.003 93 F CA -1.226 56.773 58.000 -0.002 0.000 1.132 93 F CB -0.258 38.823 39.000 0.135 0.000 1.055 93 F HN 0.027 nan 8.300 nan 0.000 0.572 94 I N 0.595 120.749 120.570 -0.694 0.000 2.813 94 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 94 I C 0.995 177.034 176.117 -0.130 0.000 1.196 94 I CA 0.158 61.220 61.300 -0.397 0.000 1.421 94 I CB 0.422 38.154 38.000 -0.445 0.000 1.365 94 I HN 0.332 nan 8.210 nan 0.000 0.591 95 S N 1.274 116.954 115.700 -0.032 0.000 3.146 95 S HA -0.204 4.266 4.470 -0.001 0.000 0.285 95 S C 0.005 174.666 174.600 0.102 0.000 1.293 95 S CA 1.190 59.402 58.200 0.020 0.000 1.137 95 S CB -1.584 61.605 63.200 -0.017 0.000 1.357 95 S HN 0.834 nan 8.310 nan 0.000 0.678 96 K N 0.878 121.356 120.400 0.131 0.000 2.259 96 K HA 0.363 4.682 4.320 -0.001 0.000 0.252 96 K C -0.098 176.660 176.600 0.263 0.000 0.936 96 K CA -0.808 55.590 56.287 0.186 0.000 0.810 96 K CB 1.118 33.685 32.500 0.112 0.000 1.143 96 K HN 0.323 nan 8.250 nan 0.000 0.427 97 H N 4.992 124.175 119.070 0.189 0.000 3.004 97 H HA 0.015 4.570 4.556 -0.001 0.000 0.316 97 H C -1.645 173.731 175.328 0.080 0.000 1.014 97 H CA -1.030 55.111 56.048 0.154 0.000 1.454 97 H CB 1.047 30.788 29.762 -0.035 0.000 1.472 97 H HN 0.344 nan 8.280 nan 0.000 0.571 98 P HA -0.048 nan 4.420 nan 0.000 0.242 98 P C 0.419 177.454 177.300 -0.441 0.000 1.198 98 P CA 0.522 63.402 63.100 -0.367 0.000 0.756 98 P CB -0.246 31.155 31.700 -0.499 0.000 0.911 99 c N -1.326 117.074 118.600 -0.333 0.000 3.491 99 c HA 0.252 4.821 4.570 -0.001 0.000 0.298 99 c C 0.942 175.070 174.090 0.064 0.000 1.424 99 c CA -0.110 56.152 56.329 -0.111 0.000 1.772 99 c CB -0.251 42.267 42.510 0.013 0.000 2.447 99 c HN 0.177 nan 8.230 nan 0.000 0.670 100 D N 1.294 121.760 120.400 0.108 0.000 2.772 100 D HA 0.235 4.874 4.640 -0.001 0.000 0.272 100 D C -0.045 176.285 176.300 0.050 0.000 1.314 100 D CA 0.108 54.161 54.000 0.087 0.000 0.835 100 D CB 0.352 41.213 40.800 0.102 0.000 1.080 100 D HN 0.251 nan 8.370 nan 0.000 0.482 101 I N 1.976 122.565 120.570 0.031 0.000 2.441 101 I HA 0.093 4.262 4.170 -0.001 0.000 0.287 101 I C 1.352 177.487 176.117 0.031 0.000 1.049 101 I CA -0.166 61.145 61.300 0.019 0.000 1.381 101 I CB 0.738 38.752 38.000 0.024 0.000 1.409 101 I HN -0.081 nan 8.210 nan 0.000 0.523 102 T N 1.547 116.107 114.554 0.010 0.000 2.945 102 T HA 0.393 4.743 4.350 -0.001 0.000 0.286 102 T C 0.846 175.576 174.700 0.050 0.000 1.025 102 T CA -0.703 61.415 62.100 0.031 0.000 1.039 102 T CB 1.962 70.840 68.868 0.017 0.000 1.068 102 T HN 0.575 nan 8.240 nan 0.000 0.497 103 E N -0.035 120.212 120.200 0.080 0.000 2.204 103 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 103 E C 1.861 178.517 176.600 0.094 0.000 0.989 103 E CA 0.581 57.053 56.400 0.120 0.000 0.824 103 E CB 0.092 29.843 29.700 0.084 0.000 0.756 103 E HN 0.603 nan 8.360 nan 0.000 0.477 104 E N 1.117 121.344 120.200 0.046 0.000 2.110 104 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 104 E C 1.579 178.186 176.600 0.013 0.000 0.988 104 E CA 0.858 57.275 56.400 0.029 0.000 0.804 104 E CB -0.145 29.563 29.700 0.013 0.000 0.745 104 E HN 0.244 nan 8.360 nan 0.000 0.458 105 D N -0.386 119.994 120.400 -0.034 0.000 2.172 105 D HA -0.202 4.438 4.640 -0.001 0.000 0.196 105 D C 1.389 177.611 176.300 -0.129 0.000 0.999 105 D CA 1.118 55.044 54.000 -0.123 0.000 0.856 105 D CB -0.326 40.333 40.800 -0.235 0.000 0.934 105 D HN 0.399 nan 8.370 nan 0.000 0.453 106 Y N 0.311 120.644 120.300 0.054 0.000 2.461 106 Y HA 0.045 4.594 4.550 -0.001 0.000 0.277 106 Y C 2.360 178.252 175.900 -0.013 0.000 1.182 106 Y CA -0.364 57.755 58.100 0.032 0.000 1.276 106 Y CB 0.368 38.856 38.460 0.046 0.000 1.087 106 Y HN -0.112 nan 8.280 nan 0.000 0.519 107 Q N 1.267 121.136 119.800 0.114 0.000 2.002 107 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 107 Q C -0.810 175.217 176.000 0.044 0.000 0.988 107 Q CA 1.837 57.676 55.803 0.060 0.000 0.843 107 Q CB -1.204 27.555 28.738 0.035 0.000 0.908 107 Q HN 0.317 nan 8.270 nan 0.000 0.420 108 P HA -0.173 nan 4.420 nan 0.000 0.216 108 P C 1.473 178.789 177.300 0.026 0.000 1.150 108 P CA 1.020 64.134 63.100 0.024 0.000 0.843 108 P CB -0.206 31.501 31.700 0.012 0.000 0.787 109 L N -1.820 119.429 121.223 0.044 0.000 2.056 109 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 109 L C 2.085 178.945 176.870 -0.018 0.000 1.078 109 L CA 2.008 56.855 54.840 0.011 0.000 0.749 109 L CB -1.179 40.883 42.059 0.004 0.000 0.901 109 L HN -0.124 nan 8.230 nan 0.000 0.433 110 M N -0.327 119.267 119.600 -0.010 0.000 2.117 110 M HA -0.221 4.259 4.480 -0.001 0.000 0.262 110 M C 2.250 178.543 176.300 -0.011 0.000 1.065 110 M CA 1.637 56.916 55.300 -0.036 0.000 1.114 110 M CB -1.287 31.294 32.600 -0.032 0.000 1.361 110 M HN 0.348 nan 8.290 nan 0.000 0.408 111 K N 0.845 121.249 120.400 0.006 0.000 1.985 111 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 111 K C 2.017 178.634 176.600 0.028 0.000 1.047 111 K CA 1.296 57.593 56.287 0.018 0.000 0.932 111 K CB -0.230 32.281 32.500 0.020 0.000 0.716 111 K HN 0.271 nan 8.250 nan 0.000 0.439 112 L N 0.078 121.315 121.223 0.024 0.000 2.191 112 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 112 L C 2.239 179.123 176.870 0.023 0.000 1.103 112 L CA 1.204 56.063 54.840 0.031 0.000 0.769 112 L CB -0.330 41.743 42.059 0.023 0.000 0.908 112 L HN 0.437 nan 8.230 nan 0.000 0.438 113 G N -1.351 107.450 108.800 0.001 0.000 3.042 113 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.212 113 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.212 113 G C 0.584 175.486 174.900 0.003 0.000 1.166 113 G CA -0.154 44.934 45.100 -0.020 0.000 0.767 113 G HN 0.206 nan 8.290 nan 0.000 0.546 114 T N 0.651 115.224 114.554 0.032 0.000 2.903 114 T HA 0.171 4.521 4.350 -0.001 0.000 0.299 114 T C -0.104 174.640 174.700 0.074 0.000 1.041 114 T CA 0.719 62.847 62.100 0.045 0.000 1.138 114 T CB 0.870 69.770 68.868 0.053 0.000 1.040 114 T HN 0.432 nan 8.240 nan 0.000 0.524 115 Q N 1.145 120.982 119.800 0.062 0.000 2.295 115 Q HA 0.307 4.646 4.340 -0.001 0.000 0.268 115 Q C -1.484 174.550 176.000 0.056 0.000 1.010 115 Q CA -0.580 55.271 55.803 0.080 0.000 0.856 115 Q CB 1.730 30.514 28.738 0.076 0.000 1.349 115 Q HN 0.620 nan 8.270 nan 0.000 0.412 116 T N 2.797 117.380 114.554 0.047 0.000 2.743 116 T HA 0.470 4.819 4.350 -0.001 0.000 0.293 116 T C -0.615 174.061 174.700 -0.041 0.000 0.945 116 T CA -0.209 61.895 62.100 0.006 0.000 1.030 116 T CB 0.768 69.640 68.868 0.007 0.000 0.912 116 T HN 0.327 nan 8.240 nan 0.000 0.483 117 V N 5.976 125.827 119.914 -0.104 0.000 2.864 117 V HA 0.402 4.522 4.120 -0.001 0.000 0.314 117 V C -2.227 173.724 176.094 -0.237 0.000 1.073 117 V CA -2.410 59.712 62.300 -0.296 0.000 0.956 117 V CB 1.832 33.434 31.823 -0.368 0.000 1.023 117 V HN 0.645 nan 8.190 nan 0.000 0.435 118 P HA 0.071 nan 4.420 nan 0.000 0.263 118 P C 0.995 178.238 177.300 -0.095 0.000 1.247 118 P CA -0.125 62.910 63.100 -0.109 0.000 0.876 118 P CB -0.141 31.543 31.700 -0.027 0.000 0.928 119 c N 1.504 120.052 118.600 -0.087 0.000 2.401 119 c HA -0.133 4.437 4.570 -0.001 0.000 0.286 119 c C 1.609 175.662 174.090 -0.061 0.000 1.332 119 c CA 0.824 57.094 56.329 -0.098 0.000 1.795 119 c CB -1.555 40.904 42.510 -0.086 0.000 1.922 119 c HN 0.531 nan 8.230 nan 0.000 0.520 120 N N -0.075 118.618 118.700 -0.010 0.000 2.270 120 N HA 0.070 4.809 4.740 -0.001 0.000 0.198 120 N C 0.609 176.177 175.510 0.098 0.000 1.117 120 N CA 0.261 53.329 53.050 0.030 0.000 0.845 120 N CB -0.281 38.229 38.487 0.038 0.000 0.980 120 N HN 0.443 nan 8.380 nan 0.000 0.486 121 K N 0.421 120.890 120.400 0.115 0.000 2.537 121 K HA 0.357 4.677 4.320 -0.001 0.000 0.206 121 K C -0.337 176.429 176.600 0.276 0.000 1.041 121 K CA -0.341 56.080 56.287 0.224 0.000 1.090 121 K CB 0.456 33.126 32.500 0.283 0.000 0.833 121 K HN 0.083 nan 8.250 nan 0.000 0.493 122 I N 1.512 122.181 120.570 0.165 0.000 2.529 122 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 122 I C 0.004 176.243 176.117 0.204 0.000 1.082 122 I CA -0.395 60.998 61.300 0.155 0.000 1.406 122 I CB 0.548 38.466 38.000 -0.137 0.000 1.405 122 I HN 0.071 nan 8.210 nan 0.000 0.548 123 L N 7.393 128.792 121.223 0.295 0.000 2.345 123 L HA 0.446 4.785 4.340 -0.001 0.000 0.274 123 L C -0.685 176.356 176.870 0.284 0.000 0.999 123 L CA -0.463 54.495 54.840 0.197 0.000 0.849 123 L CB 1.029 43.225 42.059 0.229 0.000 1.220 123 L HN 0.445 nan 8.230 nan 0.000 0.422 124 L N 4.822 126.122 121.223 0.127 0.000 2.421 124 L HA 0.559 4.898 4.340 -0.001 0.000 0.263 124 L C -0.655 176.233 176.870 0.030 0.000 1.122 124 L CA -0.500 54.398 54.840 0.097 0.000 0.804 124 L CB 1.312 43.384 42.059 0.023 0.000 1.150 124 L HN 0.615 nan 8.230 nan 0.000 0.457 125 W N 0.532 121.739 121.300 -0.155 0.000 3.248 125 W HA 0.563 5.223 4.660 -0.001 0.000 0.311 125 W C -1.766 174.619 176.519 -0.224 0.000 1.258 125 W CA -0.877 56.331 57.345 -0.227 0.000 1.191 125 W CB 1.442 30.825 29.460 -0.127 0.000 1.389 125 W HN 0.404 nan 8.180 nan 0.000 0.561 126 S N 1.859 117.556 115.700 -0.005 0.000 2.733 126 S HA 0.497 4.966 4.470 -0.001 0.000 0.294 126 S C -0.045 174.650 174.600 0.159 0.000 1.149 126 S CA -0.475 57.674 58.200 -0.085 0.000 1.034 126 S CB 0.611 63.738 63.200 -0.122 0.000 1.015 126 S HN 0.610 nan 8.310 nan 0.000 0.486 127 R N 2.069 122.716 120.500 0.246 0.000 3.416 127 R HA -0.167 4.173 4.340 -0.001 0.000 0.263 127 R C -0.105 176.296 176.300 0.169 0.000 1.053 127 R CA 1.241 57.469 56.100 0.213 0.000 0.705 127 R CB -1.981 28.354 30.300 0.057 0.000 1.124 127 R HN 0.666 nan 8.270 nan 0.000 0.444 128 I N -1.577 119.118 120.570 0.207 0.000 2.677 128 I HA 0.070 4.240 4.170 -0.001 0.000 0.322 128 I C 1.069 176.925 176.117 -0.436 0.000 1.504 128 I CA -0.438 60.828 61.300 -0.057 0.000 0.791 128 I CB 0.074 38.077 38.000 0.005 0.000 1.924 128 I HN 0.172 nan 8.210 nan 0.000 0.595 129 K N 0.764 120.646 120.400 -0.863 0.000 2.009 129 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 129 K C 1.161 177.173 176.600 -0.981 0.000 1.049 129 K CA 2.543 57.860 56.287 -1.616 0.000 0.929 129 K CB 0.121 31.796 32.500 -1.374 0.000 0.714 129 K HN 0.474 nan 8.250 nan 0.000 0.440 130 D N 0.784 120.881 120.400 -0.505 0.000 2.126 130 D HA -0.219 4.421 4.640 -0.001 0.000 0.190 130 D C 1.789 177.989 176.300 -0.165 0.000 1.001 130 D CA 1.084 54.932 54.000 -0.252 0.000 0.841 130 D CB -0.339 40.383 40.800 -0.130 0.000 0.949 130 D HN 0.150 nan 8.370 nan 0.000 0.446 131 L N 0.242 121.379 121.223 -0.144 0.000 2.201 131 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 131 L C 1.984 178.873 176.870 0.030 0.000 1.105 131 L CA 1.263 56.096 54.840 -0.012 0.000 0.775 131 L CB -0.642 41.427 42.059 0.018 0.000 0.913 131 L HN -0.011 nan 8.230 nan 0.000 0.440 132 A N -1.726 120.988 122.820 -0.176 0.000 1.897 132 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 132 A C 2.093 179.737 177.584 0.100 0.000 1.181 132 A CA 1.285 53.251 52.037 -0.119 0.000 0.620 132 A CB -0.730 17.921 19.000 -0.582 0.000 0.821 132 A HN 0.550 nan 8.150 nan 0.000 0.443 133 H N 0.073 119.068 119.070 -0.125 0.000 2.389 133 H HA -0.057 4.498 4.556 -0.001 0.000 0.299 133 H C 2.201 177.548 175.328 0.032 0.000 1.081 133 H CA 1.609 57.637 56.048 -0.033 0.000 1.345 133 H CB -0.419 29.298 29.762 -0.075 0.000 1.393 133 H HN 0.656 nan 8.280 nan 0.000 0.520 134 Q N -0.613 119.284 119.800 0.163 0.000 2.050 134 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 134 Q C 2.082 178.150 176.000 0.113 0.000 0.980 134 Q CA 1.297 57.164 55.803 0.106 0.000 0.840 134 Q CB -0.302 28.487 28.738 0.086 0.000 0.898 134 Q HN 0.330 nan 8.270 nan 0.000 0.424 135 F N 1.982 121.974 119.950 0.071 0.000 2.043 135 F HA -0.281 4.245 4.527 -0.001 0.000 0.297 135 F C 2.446 178.284 175.800 0.064 0.000 1.121 135 F CA 2.131 60.185 58.000 0.089 0.000 1.199 135 F CB -0.661 38.469 39.000 0.217 0.000 0.968 135 F HN 0.108 nan 8.300 nan 0.000 0.478 136 T N -2.055 112.618 114.554 0.198 0.000 3.098 136 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 136 T C 1.607 176.257 174.700 -0.085 0.000 1.145 136 T CA 0.835 62.962 62.100 0.046 0.000 1.092 136 T CB -0.221 68.742 68.868 0.158 0.000 0.908 136 T HN 0.329 nan 8.240 nan 0.000 0.526 137 Q N 0.347 120.104 119.800 -0.072 0.000 2.302 137 Q HA 0.184 4.524 4.340 -0.001 0.000 0.202 137 Q C 2.450 178.367 176.000 -0.138 0.000 0.936 137 Q CA 0.659 56.411 55.803 -0.086 0.000 0.886 137 Q CB 0.015 28.730 28.738 -0.038 0.000 0.986 137 Q HN 0.556 nan 8.270 nan 0.000 0.487 138 V N 0.054 119.844 119.914 -0.206 0.000 2.575 138 V HA -0.055 4.064 4.120 -0.001 0.000 0.242 138 V C 1.160 177.062 176.094 -0.320 0.000 1.045 138 V CA 0.758 62.908 62.300 -0.251 0.000 1.065 138 V CB 0.001 31.650 31.823 -0.290 0.000 0.717 138 V HN 0.167 nan 8.190 nan 0.000 0.467 139 Q N 0.389 119.900 119.800 -0.481 0.000 3.008 139 Q HA 0.254 4.594 4.340 -0.001 0.000 0.307 139 Q C 1.299 177.157 176.000 -0.236 0.000 1.273 139 Q CA 0.119 55.655 55.803 -0.446 0.000 1.091 139 Q CB -0.171 28.039 28.738 -0.880 0.000 1.393 139 Q HN 0.344 nan 8.270 nan 0.000 0.521 140 R N 0.295 120.689 120.500 -0.176 0.000 2.226 140 R HA -0.174 4.166 4.340 -0.001 0.000 0.246 140 R C 0.903 177.136 176.300 -0.112 0.000 1.161 140 R CA 1.672 57.685 56.100 -0.146 0.000 0.997 140 R CB 0.085 30.307 30.300 -0.130 0.000 0.870 140 R HN 0.656 nan 8.270 nan 0.000 0.465 141 D N -0.532 119.857 120.400 -0.018 0.000 2.347 141 D HA -0.103 4.536 4.640 -0.001 0.000 0.215 141 D C 0.639 177.096 176.300 0.261 0.000 0.976 141 D CA 0.519 54.587 54.000 0.113 0.000 0.884 141 D CB 0.106 40.978 40.800 0.120 0.000 0.915 141 D HN 0.160 nan 8.370 nan 0.000 0.526 142 M N 0.220 119.939 119.600 0.200 0.000 2.277 142 M HA 0.353 4.832 4.480 -0.001 0.000 0.350 142 M C -0.920 175.591 176.300 0.350 0.000 1.180 142 M CA -0.592 54.936 55.300 0.380 0.000 1.103 142 M CB 1.365 34.207 32.600 0.404 0.000 1.577 142 M HN -0.269 nan 8.290 nan 0.000 0.459 143 F N 0.177 120.306 119.950 0.298 0.000 2.507 143 F HA 0.638 5.164 4.527 -0.001 0.000 0.327 143 F C 0.674 176.757 175.800 0.472 0.000 1.068 143 F CA -0.784 57.430 58.000 0.357 0.000 0.965 143 F CB 1.894 41.130 39.000 0.393 0.000 1.192 143 F HN 0.490 nan 8.300 nan 0.000 0.476 144 T N -0.868 114.041 114.554 0.591 0.000 2.926 144 T HA 0.391 4.741 4.350 -0.001 0.000 0.289 144 T C 0.808 175.635 174.700 0.211 0.000 1.054 144 T CA -0.831 61.608 62.100 0.565 0.000 1.015 144 T CB 1.314 70.534 68.868 0.587 0.000 1.167 144 T HN 0.631 nan 8.240 nan 0.000 0.526 145 L N 0.287 121.437 121.223 -0.122 0.000 2.081 145 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 145 L C 2.256 179.106 176.870 -0.034 0.000 1.080 145 L CA 1.890 56.358 54.840 -0.621 0.000 0.754 145 L CB -0.459 41.438 42.059 -0.271 0.000 0.893 145 L HN 0.783 nan 8.230 nan 0.000 0.433 146 E N -0.408 119.941 120.200 0.249 0.000 2.347 146 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 146 E C 1.345 178.076 176.600 0.220 0.000 1.008 146 E CA 0.662 57.238 56.400 0.295 0.000 0.852 146 E CB -0.137 29.728 29.700 0.274 0.000 0.783 146 E HN 0.445 nan 8.360 nan 0.000 0.505 147 D N 0.450 120.960 120.400 0.184 0.000 2.340 147 D HA -0.014 4.625 4.640 -0.001 0.000 0.220 147 D C 0.342 176.836 176.300 0.323 0.000 1.039 147 D CA 0.497 54.607 54.000 0.183 0.000 0.866 147 D CB 0.145 40.985 40.800 0.066 0.000 0.913 147 D HN 0.233 nan 8.370 nan 0.000 0.523 148 T N -2.045 112.644 114.554 0.224 0.000 2.944 148 T HA 0.242 4.591 4.350 -0.001 0.000 0.284 148 T C 1.277 175.789 174.700 -0.315 0.000 1.010 148 T CA -0.873 61.295 62.100 0.114 0.000 1.025 148 T CB 2.227 71.117 68.868 0.038 0.000 1.079 148 T HN -0.176 nan 8.240 nan 0.000 0.516 149 L N 1.504 122.252 121.223 -0.792 0.000 1.978 149 L HA -0.062 4.278 4.340 -0.001 0.000 0.218 149 L C 2.284 178.904 176.870 -0.417 0.000 1.075 149 L CA 1.801 55.934 54.840 -1.179 0.000 0.767 149 L CB -1.249 40.375 42.059 -0.725 0.000 0.890 149 L HN 0.834 nan 8.230 nan 0.000 0.434 150 L N -0.660 120.431 121.223 -0.220 0.000 2.083 150 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 150 L C 2.530 179.414 176.870 0.023 0.000 1.083 150 L CA 1.281 56.067 54.840 -0.089 0.000 0.752 150 L CB -1.334 40.658 42.059 -0.112 0.000 0.899 150 L HN 0.532 nan 8.230 nan 0.000 0.433 151 G N -1.289 107.541 108.800 0.050 0.000 2.402 151 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.216 151 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.216 151 G C 1.473 176.607 174.900 0.390 0.000 1.162 151 G CA 0.514 45.785 45.100 0.286 0.000 0.777 151 G HN 0.305 nan 8.290 nan 0.000 0.539 152 Y N 1.356 121.711 120.300 0.092 0.000 2.181 152 Y HA -0.052 4.497 4.550 -0.001 0.000 0.288 152 Y C 2.609 178.575 175.900 0.110 0.000 1.146 152 Y CA 1.280 59.442 58.100 0.102 0.000 1.164 152 Y CB -0.263 38.220 38.460 0.038 0.000 0.982 152 Y HN 0.105 nan 8.280 nan 0.000 0.515 153 L N -0.560 120.717 121.223 0.091 0.000 2.042 153 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 153 L C 2.447 179.339 176.870 0.036 0.000 1.076 153 L CA 1.476 56.326 54.840 0.016 0.000 0.749 153 L CB -0.854 41.245 42.059 0.067 0.000 0.893 153 L HN 0.336 nan 8.230 nan 0.000 0.432 154 A N -1.756 121.121 122.820 0.096 0.000 2.267 154 A HA 0.002 4.321 4.320 -0.001 0.000 0.213 154 A C 0.504 178.449 177.584 0.602 0.000 1.192 154 A CA -0.270 51.894 52.037 0.210 0.000 0.851 154 A CB -0.236 18.601 19.000 -0.272 0.000 0.881 154 A HN 0.237 nan 8.150 nan 0.000 0.494 155 D N 1.144 121.868 120.400 0.539 0.000 2.493 155 D HA 0.110 4.749 4.640 -0.001 0.000 0.240 155 D C 0.039 176.536 176.300 0.328 0.000 1.142 155 D CA 1.040 55.340 54.000 0.500 0.000 0.872 155 D CB 0.177 41.174 40.800 0.330 0.000 1.173 155 D HN 0.237 nan 8.370 nan 0.000 0.467 156 D N 1.070 121.645 120.400 0.292 0.000 3.046 156 D HA -0.202 4.437 4.640 -0.001 0.000 0.210 156 D C -0.136 176.293 176.300 0.216 0.000 1.124 156 D CA 0.746 54.863 54.000 0.195 0.000 0.986 156 D CB -1.120 39.763 40.800 0.139 0.000 1.118 156 D HN 0.385 nan 8.370 nan 0.000 0.416 157 L N -0.592 120.833 121.223 0.337 0.000 2.331 157 L HA 0.685 5.025 4.340 -0.001 0.000 0.268 157 L C 0.944 177.990 176.870 0.292 0.000 1.015 157 L CA -0.464 54.582 54.840 0.343 0.000 0.807 157 L CB 2.043 44.405 42.059 0.506 0.000 1.293 157 L HN 0.011 nan 8.230 nan 0.000 0.451 158 T N -1.211 113.397 114.554 0.090 0.000 2.900 158 T HA 0.710 5.060 4.350 -0.001 0.000 0.303 158 T C -1.922 172.551 174.700 -0.378 0.000 1.142 158 T CA -0.505 61.448 62.100 -0.245 0.000 1.007 158 T CB 1.705 70.436 68.868 -0.228 0.000 1.156 158 T HN 0.711 nan 8.240 nan 0.000 0.490 159 W N 1.264 122.170 121.300 -0.658 0.000 3.153 159 W HA 0.688 5.348 4.660 -0.001 0.000 0.316 159 W C -1.470 174.615 176.519 -0.723 0.000 1.255 159 W CA -0.821 55.980 57.345 -0.906 0.000 1.192 159 W CB 0.033 28.556 29.460 -1.560 0.000 1.400 159 W HN 1.118 nan 8.180 nan 0.000 0.568 160 c N 0.760 119.120 118.600 -0.400 0.000 3.253 160 c HA 0.999 5.568 4.570 -0.001 0.000 0.342 160 c C 0.183 174.383 174.090 0.184 0.000 1.306 160 c CA -0.006 56.193 56.329 -0.216 0.000 1.207 160 c CB 1.347 43.684 42.510 -0.289 0.000 1.479 160 c HN 1.699 nan 8.230 nan 0.000 0.469 161 G N 0.013 109.017 108.800 0.339 0.000 3.262 161 G HA2 0.846 4.805 3.960 -0.001 0.000 0.229 161 G HA3 0.846 4.805 3.960 -0.001 0.000 0.229 161 G C -1.399 173.631 174.900 0.217 0.000 1.280 161 G CA -0.588 44.696 45.100 0.305 0.000 0.951 161 G HN 0.971 nan 8.290 nan 0.000 0.589 162 E N -1.175 119.139 120.200 0.190 0.000 2.369 162 E HA 0.389 4.738 4.350 -0.001 0.000 0.270 162 E C -0.102 176.628 176.600 0.216 0.000 0.909 162 E CA -0.784 55.746 56.400 0.216 0.000 0.775 162 E CB 2.282 32.049 29.700 0.112 0.000 1.270 162 E HN 0.457 nan 8.360 nan 0.000 0.445 163 F N -0.687 119.347 119.950 0.140 0.000 2.698 163 F HA 0.442 4.968 4.527 -0.001 0.000 0.295 163 F C 1.447 177.293 175.800 0.076 0.000 1.124 163 F CA 0.125 58.197 58.000 0.119 0.000 1.426 163 F CB 0.302 39.405 39.000 0.172 0.000 1.120 163 F HN 0.409 nan 8.300 nan 0.000 0.583 164 A N 0.586 122.849 122.820 -0.928 0.000 2.251 164 A HA 0.366 4.686 4.320 -0.001 0.000 0.209 164 A C 1.020 178.425 177.584 -0.299 0.000 1.187 164 A CA 0.886 52.467 52.037 -0.760 0.000 0.823 164 A CB -0.905 17.611 19.000 -0.805 0.000 0.846 164 A HN 0.525 nan 8.150 nan 0.000 0.486 165 T N -4.880 109.571 114.554 -0.171 0.000 2.618 165 T HA 0.446 4.796 4.350 -0.001 0.000 0.293 165 T C 0.405 175.085 174.700 -0.034 0.000 1.093 165 T CA 0.443 62.496 62.100 -0.077 0.000 1.061 165 T CB 0.892 69.734 68.868 -0.043 0.000 1.498 165 T HN 0.455 nan 8.240 nan 0.000 0.494 166 S N -1.601 114.091 115.700 -0.012 0.000 2.701 166 S HA 0.368 4.838 4.470 -0.001 0.000 0.242 166 S C 0.117 174.730 174.600 0.021 0.000 1.025 166 S CA -0.695 57.498 58.200 -0.011 0.000 1.016 166 S CB -0.337 62.854 63.200 -0.015 0.000 0.977 166 S HN 0.644 nan 8.310 nan 0.000 0.546 167 K N 1.364 121.794 120.400 0.051 0.000 2.144 167 K HA 0.470 4.789 4.320 -0.001 0.000 0.270 167 K C -0.510 176.171 176.600 0.134 0.000 1.005 167 K CA -0.497 55.853 56.287 0.106 0.000 0.932 167 K CB 1.074 33.641 32.500 0.112 0.000 1.021 167 K HN 0.268 nan 8.250 nan 0.000 0.462 168 I N 1.989 122.670 120.570 0.185 0.000 2.441 168 I HA -0.022 4.148 4.170 -0.001 0.000 0.287 168 I C 0.514 176.637 176.117 0.010 0.000 1.049 168 I CA -0.105 61.266 61.300 0.118 0.000 1.381 168 I CB 0.608 38.653 38.000 0.074 0.000 1.409 168 I HN 0.591 nan 8.210 nan 0.000 0.523 169 N N 5.037 123.724 118.700 -0.022 0.000 2.439 169 N HA 0.107 4.846 4.740 -0.001 0.000 0.243 169 N C 0.008 175.453 175.510 -0.107 0.000 1.088 169 N CA -0.273 52.791 53.050 0.022 0.000 0.940 169 N CB 0.435 38.985 38.487 0.106 0.000 1.180 169 N HN 0.470 nan 8.380 nan 0.000 0.505 170 Y N 1.474 121.836 120.300 0.103 0.000 2.482 170 Y HA 0.009 4.559 4.550 -0.001 0.000 0.270 170 Y C 2.280 178.222 175.900 0.070 0.000 1.152 170 Y CA 0.064 58.213 58.100 0.081 0.000 1.292 170 Y CB 0.105 38.612 38.460 0.078 0.000 1.070 170 Y HN 0.652 nan 8.280 nan 0.000 0.528 171 Q N 0.902 120.816 119.800 0.190 0.000 1.969 171 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 171 Q C 0.234 176.307 176.000 0.122 0.000 0.978 171 Q CA 1.374 57.260 55.803 0.138 0.000 0.830 171 Q CB 0.245 29.049 28.738 0.110 0.000 0.896 171 Q HN 0.357 nan 8.270 nan 0.000 0.431 172 S N -1.928 113.861 115.700 0.148 0.000 2.570 172 S HA 0.593 5.063 4.470 -0.001 0.000 0.270 172 S C -1.188 173.551 174.600 0.231 0.000 1.149 172 S CA -1.136 57.171 58.200 0.179 0.000 0.837 172 S CB 1.766 65.094 63.200 0.214 0.000 1.124 172 S HN 0.306 nan 8.310 nan 0.000 0.465 173 c N 2.951 121.601 118.600 0.084 0.000 2.563 173 c HA 0.743 5.312 4.570 -0.001 0.000 0.314 173 c C -2.509 171.406 174.090 -0.292 0.000 1.199 173 c CA -1.383 54.835 56.329 -0.185 0.000 1.564 173 c CB 1.689 44.036 42.510 -0.272 0.000 2.173 173 c HN 0.797 nan 8.230 nan 0.000 0.485 174 P HA 0.011 nan 4.420 nan 0.000 0.264 174 P C -1.003 176.144 177.300 -0.256 0.000 1.183 174 P CA 0.604 63.291 63.100 -0.687 0.000 0.763 174 P CB 0.569 31.514 31.700 -1.258 0.000 0.807 175 D N 2.185 122.550 120.400 -0.059 0.000 2.264 175 D HA 0.072 4.712 4.640 -0.001 0.000 0.250 175 D C 1.021 177.350 176.300 0.049 0.000 1.113 175 D CA -0.441 53.573 54.000 0.024 0.000 0.871 175 D CB 0.364 41.210 40.800 0.076 0.000 1.167 175 D HN 0.353 nan 8.370 nan 0.000 0.447 176 W N 5.305 126.553 121.300 -0.086 0.000 2.317 176 W HA -0.203 4.456 4.660 -0.002 0.000 0.318 176 W C 2.099 178.599 176.519 -0.031 0.000 1.227 176 W CA 1.741 59.045 57.345 -0.068 0.000 1.269 176 W CB -0.092 29.334 29.460 -0.057 0.000 1.155 176 W HN 0.524 nan 8.180 nan 0.000 0.484 177 R N 0.435 120.943 120.500 0.013 0.000 2.056 177 R HA -0.128 4.212 4.340 -0.001 0.000 0.227 177 R C 2.285 178.487 176.300 -0.163 0.000 1.149 177 R CA 2.003 57.964 56.100 -0.231 0.000 0.937 177 R CB -0.514 29.832 30.300 0.076 0.000 0.835 177 R HN 0.124 nan 8.270 nan 0.000 0.430 178 K N -0.391 119.996 120.400 -0.023 0.000 2.217 178 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 178 K C 1.121 177.757 176.600 0.060 0.000 1.051 178 K CA 1.256 57.556 56.287 0.021 0.000 0.952 178 K CB 0.175 32.716 32.500 0.069 0.000 0.736 178 K HN 0.320 nan 8.250 nan 0.000 0.453 179 D N -0.558 119.873 120.400 0.053 0.000 2.995 179 D HA 0.057 4.696 4.640 -0.001 0.000 0.289 179 D C 0.866 177.184 176.300 0.030 0.000 1.116 179 D CA 0.674 54.751 54.000 0.130 0.000 0.994 179 D CB 0.387 41.308 40.800 0.203 0.000 1.209 179 D HN 0.285 nan 8.370 nan 0.000 0.458 180 c N -0.707 117.837 118.600 -0.094 0.000 3.303 180 c HA 0.539 5.109 4.570 -0.001 0.000 0.340 180 c C 1.395 175.375 174.090 -0.184 0.000 1.274 180 c CA -0.258 55.992 56.329 -0.132 0.000 1.234 180 c CB 1.102 43.561 42.510 -0.084 0.000 1.532 180 c HN 0.222 nan 8.230 nan 0.000 0.483 181 S N 0.052 115.640 115.700 -0.187 0.000 2.439 181 S HA 0.007 4.477 4.470 -0.001 0.000 0.224 181 S C 0.547 175.231 174.600 0.141 0.000 1.029 181 S CA 0.724 58.882 58.200 -0.069 0.000 0.946 181 S CB -0.471 62.674 63.200 -0.092 0.000 0.797 181 S HN 0.808 nan 8.310 nan 0.000 0.504 182 N N 4.113 122.839 118.700 0.042 0.000 3.091 182 N HA 0.145 4.884 4.740 -0.001 0.000 0.301 182 N C -0.490 175.018 175.510 -0.003 0.000 1.325 182 N CA -0.025 53.056 53.050 0.051 0.000 1.143 182 N CB -0.300 38.211 38.487 0.040 0.000 1.450 182 N HN 0.704 nan 8.380 nan 0.000 0.542 183 N N -0.546 118.138 118.700 -0.026 0.000 2.458 183 N HA 0.275 5.015 4.740 -0.001 0.000 0.271 183 N C -2.176 173.289 175.510 -0.076 0.000 1.210 183 N CA -1.300 51.663 53.050 -0.145 0.000 0.978 183 N CB 1.109 39.445 38.487 -0.250 0.000 1.206 183 N HN -0.210 nan 8.380 nan 0.000 0.536 184 P HA -0.119 nan 4.420 nan 0.000 0.216 184 P C 1.576 178.832 177.300 -0.072 0.000 1.153 184 P CA 0.955 64.047 63.100 -0.013 0.000 0.858 184 P CB 0.222 31.778 31.700 -0.239 0.000 0.789 185 V N -0.837 118.727 119.914 -0.584 0.000 2.453 185 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 185 V C 2.350 178.449 176.094 0.007 0.000 1.048 185 V CA 2.179 64.105 62.300 -0.623 0.000 1.049 185 V CB -1.249 30.116 31.823 -0.763 0.000 0.672 185 V HN 0.148 nan 8.190 nan 0.000 0.457 186 S N -0.156 115.566 115.700 0.037 0.000 2.362 186 S HA -0.102 4.367 4.470 -0.001 0.000 0.221 186 S C 2.011 176.718 174.600 0.179 0.000 1.032 186 S CA 1.211 59.484 58.200 0.122 0.000 0.973 186 S CB -0.015 63.267 63.200 0.137 0.000 0.849 186 S HN 0.365 nan 8.310 nan 0.000 0.465 187 V N 1.689 121.733 119.914 0.217 0.000 2.594 187 V HA -0.157 3.963 4.120 -0.001 0.000 0.253 187 V C 1.798 178.048 176.094 0.261 0.000 1.069 187 V CA 1.618 64.072 62.300 0.258 0.000 1.082 187 V CB -0.768 31.238 31.823 0.305 0.000 0.680 187 V HN 0.495 nan 8.190 nan 0.000 0.469 188 F N 0.065 120.058 119.950 0.073 0.000 2.039 188 F HA -0.153 4.373 4.527 -0.001 0.000 0.294 188 F C 2.065 177.663 175.800 -0.337 0.000 1.130 188 F CA 1.609 59.327 58.000 -0.471 0.000 1.189 188 F CB -0.519 38.111 39.000 -0.616 0.000 0.983 188 F HN 0.136 nan 8.300 nan 0.000 0.471 189 W N 1.283 122.545 121.300 -0.063 0.000 2.350 189 W HA -0.137 4.522 4.660 -0.001 0.000 0.289 189 W C 2.629 179.015 176.519 -0.222 0.000 1.215 189 W CA 1.388 58.619 57.345 -0.190 0.000 1.236 189 W CB -0.393 29.071 29.460 0.006 0.000 1.130 189 W HN 0.005 nan 8.180 nan 0.000 0.541 190 K N 0.000 120.435 120.400 0.057 0.000 2.002 190 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 190 K C 1.836 178.406 176.600 -0.050 0.000 1.048 190 K CA 2.091 58.389 56.287 0.019 0.000 0.930 190 K CB -0.613 31.917 32.500 0.050 0.000 0.714 190 K HN -0.004 nan 8.250 nan 0.000 0.438 191 T N 0.925 115.409 114.554 -0.117 0.000 2.720 191 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 191 T C 1.759 176.320 174.700 -0.231 0.000 1.037 191 T CA 1.465 63.474 62.100 -0.152 0.000 1.144 191 T CB -0.215 68.561 68.868 -0.154 0.000 0.864 191 T HN 0.124 nan 8.240 nan 0.000 0.444 192 V N 0.801 120.453 119.914 -0.437 0.000 2.453 192 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 192 V C 2.439 178.472 176.094 -0.101 0.000 1.048 192 V CA 1.903 63.972 62.300 -0.385 0.000 1.049 192 V CB -0.502 30.866 31.823 -0.757 0.000 0.672 192 V HN 0.432 nan 8.190 nan 0.000 0.457 193 S N -0.118 115.565 115.700 -0.028 0.000 2.382 193 S HA -0.185 4.284 4.470 -0.001 0.000 0.228 193 S C 1.995 176.652 174.600 0.095 0.000 1.027 193 S CA 1.759 60.014 58.200 0.092 0.000 0.991 193 S CB -0.433 62.809 63.200 0.070 0.000 0.823 193 S HN 0.650 nan 8.310 nan 0.000 0.469 194 R N 1.101 121.620 120.500 0.031 0.000 2.073 194 R HA -0.037 4.302 4.340 -0.001 0.000 0.234 194 R C 2.304 178.625 176.300 0.036 0.000 1.134 194 R CA 1.062 57.178 56.100 0.026 0.000 0.952 194 R CB -0.061 30.242 30.300 0.005 0.000 0.850 194 R HN 0.144 nan 8.270 nan 0.000 0.433 195 R N -0.159 120.360 120.500 0.032 0.000 2.075 195 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 195 R C 2.114 178.481 176.300 0.111 0.000 1.126 195 R CA 1.124 57.250 56.100 0.043 0.000 0.963 195 R CB -0.952 29.356 30.300 0.013 0.000 0.858 195 R HN 0.261 nan 8.270 nan 0.000 0.435 196 F N 1.441 121.377 119.950 -0.023 0.000 2.095 196 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 196 F C 2.275 178.083 175.800 0.014 0.000 1.104 196 F CA 1.435 59.440 58.000 0.007 0.000 1.232 196 F CB -0.561 38.462 39.000 0.040 0.000 0.987 196 F HN 0.042 nan 8.300 nan 0.000 0.475 197 A N -0.419 122.426 122.820 0.042 0.000 1.898 197 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 197 A C 2.156 179.694 177.584 -0.077 0.000 1.181 197 A CA 1.493 53.492 52.037 -0.064 0.000 0.620 197 A CB -1.051 17.957 19.000 0.014 0.000 0.819 197 A HN 0.516 nan 8.150 nan 0.000 0.442 198 E N -0.384 119.797 120.200 -0.031 0.000 2.396 198 E HA -0.109 4.240 4.350 -0.001 0.000 0.200 198 E C 1.535 178.105 176.600 -0.051 0.000 1.023 198 E CA 0.853 57.234 56.400 -0.031 0.000 0.857 198 E CB -0.145 29.549 29.700 -0.009 0.000 0.775 198 E HN 0.582 nan 8.360 nan 0.000 0.525 199 A N 0.109 122.878 122.820 -0.084 0.000 2.288 199 A HA 0.492 4.811 4.320 -0.001 0.000 0.216 199 A C 0.994 178.490 177.584 -0.145 0.000 1.199 199 A CA 0.346 52.324 52.037 -0.098 0.000 0.891 199 A CB 0.212 19.165 19.000 -0.079 0.000 0.923 199 A HN 0.277 nan 8.150 nan 0.000 0.500 200 A N -0.265 122.438 122.820 -0.195 0.000 2.448 200 A HA 0.431 4.750 4.320 -0.001 0.000 0.239 200 A C 0.566 178.081 177.584 -0.115 0.000 1.080 200 A CA 0.544 52.465 52.037 -0.194 0.000 0.779 200 A CB -0.576 18.302 19.000 -0.204 0.000 1.026 200 A HN 1.581 nan 8.150 nan 0.000 0.499 201 c N -0.386 118.157 118.600 -0.095 0.000 3.318 201 c HA 0.809 5.378 4.570 -0.001 0.000 0.322 201 c C -0.001 174.058 174.090 -0.052 0.000 1.398 201 c CA -0.097 56.194 56.329 -0.063 0.000 1.339 201 c CB 0.692 43.172 42.510 -0.049 0.000 1.668 201 c HN 1.089 nan 8.230 nan 0.000 0.462 202 D N 0.325 120.700 120.400 -0.041 0.000 3.771 202 D HA -0.215 4.425 4.640 -0.001 0.000 0.145 202 D C -0.127 176.136 176.300 -0.062 0.000 0.892 202 D CA 1.768 55.748 54.000 -0.034 0.000 1.080 202 D CB -1.274 39.519 40.800 -0.011 0.000 0.498 202 D HN 0.980 nan 8.370 nan 0.000 0.499 203 V N 1.289 121.164 119.914 -0.066 0.000 2.385 203 V HA 0.420 4.540 4.120 -0.001 0.000 0.269 203 V C 0.309 176.250 176.094 -0.255 0.000 1.043 203 V CA -0.502 61.701 62.300 -0.162 0.000 0.906 203 V CB 1.276 33.018 31.823 -0.136 0.000 0.995 203 V HN 0.294 nan 8.190 nan 0.000 0.467 204 V N 5.379 125.109 119.914 -0.308 0.000 2.435 204 V HA 0.472 4.591 4.120 -0.001 0.000 0.290 204 V C -0.364 175.444 176.094 -0.477 0.000 1.030 204 V CA -0.717 61.420 62.300 -0.270 0.000 0.881 204 V CB 1.485 33.224 31.823 -0.140 0.000 0.983 204 V HN 0.929 nan 8.190 nan 0.000 0.445 205 H N 2.033 120.952 119.070 -0.253 0.000 2.533 205 H HA 0.802 5.357 4.556 -0.001 0.000 0.343 205 H C -0.564 174.487 175.328 -0.462 0.000 1.160 205 H CA -0.689 55.047 56.048 -0.520 0.000 1.218 205 H CB 2.028 31.215 29.762 -0.959 0.000 1.566 205 H HN 0.482 nan 8.280 nan 0.000 0.522 206 V N 3.128 122.782 119.914 -0.433 0.000 2.733 206 V HA 0.341 4.461 4.120 -0.001 0.000 0.306 206 V C -1.050 174.831 176.094 -0.356 0.000 1.084 206 V CA -0.756 61.312 62.300 -0.388 0.000 0.905 206 V CB 1.712 33.231 31.823 -0.506 0.000 1.010 206 V HN 0.799 nan 8.190 nan 0.000 0.424 207 M N 6.923 126.401 119.600 -0.203 0.000 2.300 207 M HA 0.670 5.149 4.480 -0.001 0.000 0.348 207 M C -1.813 174.468 176.300 -0.031 0.000 1.151 207 M CA -0.451 54.824 55.300 -0.042 0.000 1.046 207 M CB 1.243 33.874 32.600 0.053 0.000 1.647 207 M HN 0.642 nan 8.290 nan 0.000 0.451 208 L N 2.572 123.794 121.223 -0.001 0.000 2.388 208 L HA 0.450 4.790 4.340 -0.001 0.000 0.264 208 L C -0.800 176.073 176.870 0.005 0.000 0.998 208 L CA -1.075 53.768 54.840 0.005 0.000 0.817 208 L CB 2.018 44.092 42.059 0.025 0.000 1.338 208 L HN 0.551 nan 8.230 nan 0.000 0.414 209 D N 1.223 121.626 120.400 0.006 0.000 2.352 209 D HA 0.148 4.788 4.640 -0.001 0.000 0.245 209 D C 1.028 177.304 176.300 -0.039 0.000 1.224 209 D CA 0.061 54.052 54.000 -0.014 0.000 0.879 209 D CB 1.839 42.638 40.800 -0.003 0.000 1.057 209 D HN 0.703 nan 8.370 nan 0.000 0.491 210 G N 2.148 110.896 108.800 -0.087 0.000 2.776 210 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.209 210 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.209 210 G C 1.263 176.086 174.900 -0.129 0.000 1.145 210 G CA 0.726 45.731 45.100 -0.159 0.000 0.791 210 G HN 0.495 nan 8.290 nan 0.000 0.530 211 S N -0.522 115.134 115.700 -0.073 0.000 2.517 211 S HA 0.288 4.757 4.470 -0.001 0.000 0.214 211 S C 1.011 175.596 174.600 -0.026 0.000 0.991 211 S CA -0.517 57.656 58.200 -0.044 0.000 0.906 211 S CB 0.450 63.636 63.200 -0.023 0.000 0.789 211 S HN 0.080 nan 8.310 nan 0.000 0.513 212 R N 2.502 122.988 120.500 -0.023 0.000 2.539 212 R HA 0.300 4.639 4.340 -0.001 0.000 0.275 212 R C 1.539 177.832 176.300 -0.011 0.000 1.077 212 R CA 0.467 56.559 56.100 -0.014 0.000 1.097 212 R CB 0.461 30.754 30.300 -0.012 0.000 1.018 212 R HN 0.492 nan 8.270 nan 0.000 0.483 213 S N 1.007 116.703 115.700 -0.007 0.000 2.469 213 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 213 S C 0.437 175.038 174.600 0.001 0.000 0.998 213 S CA 1.011 59.210 58.200 -0.002 0.000 0.957 213 S CB 0.071 63.271 63.200 0.000 0.000 0.764 213 S HN 0.471 nan 8.310 nan 0.000 0.514 214 K N 0.654 121.051 120.400 -0.005 0.000 2.679 214 K HA 0.440 4.760 4.320 -0.001 0.000 0.188 214 K C 0.187 176.790 176.600 0.004 0.000 1.055 214 K CA -0.207 56.078 56.287 -0.004 0.000 1.006 214 K CB 0.556 33.034 32.500 -0.037 0.000 1.317 214 K HN 0.194 nan 8.250 nan 0.000 0.584 215 I N 0.740 121.331 120.570 0.035 0.000 2.181 215 I HA -0.275 3.894 4.170 -0.001 0.000 0.247 215 I C 0.797 176.988 176.117 0.124 0.000 1.081 215 I CA 1.671 63.005 61.300 0.056 0.000 1.340 215 I CB -0.111 37.923 38.000 0.057 0.000 1.036 215 I HN 0.320 nan 8.210 nan 0.000 0.417 216 F N 1.397 121.366 119.950 0.032 0.000 2.467 216 F HA 0.444 4.970 4.527 -0.002 0.000 0.336 216 F C -0.745 175.084 175.800 0.048 0.000 1.123 216 F CA -1.249 56.792 58.000 0.068 0.000 0.964 216 F CB 0.953 39.995 39.000 0.070 0.000 1.136 216 F HN -0.207 nan 8.300 nan 0.000 0.447 217 D N 5.583 125.441 120.400 -0.904 0.000 2.462 217 D HA 0.186 4.825 4.640 -0.001 0.000 0.245 217 D C 0.532 176.285 176.300 -0.912 0.000 1.122 217 D CA -0.459 53.130 54.000 -0.685 0.000 0.864 217 D CB 1.524 42.139 40.800 -0.308 0.000 1.098 217 D HN 0.751 nan 8.370 nan 0.000 0.541 218 K N 1.838 121.791 120.400 -0.745 0.000 2.360 218 K HA -0.082 4.238 4.320 -0.001 0.000 0.201 218 K C 0.444 176.943 176.600 -0.167 0.000 1.046 218 K CA 1.060 57.140 56.287 -0.344 0.000 0.940 218 K CB 0.346 32.848 32.500 0.004 0.000 0.748 218 K HN 0.170 nan 8.250 nan 0.000 0.465 219 D N 1.296 121.598 120.400 -0.163 0.000 2.339 219 D HA -0.007 4.633 4.640 -0.001 0.000 0.217 219 D C 0.339 176.580 176.300 -0.099 0.000 1.050 219 D CA 0.359 54.320 54.000 -0.065 0.000 0.856 219 D CB 0.383 41.181 40.800 -0.003 0.000 0.922 219 D HN 0.395 nan 8.370 nan 0.000 0.518 220 S N -0.679 114.917 115.700 -0.173 0.000 2.634 220 S HA 0.118 4.587 4.470 -0.001 0.000 0.261 220 S C 1.491 176.001 174.600 -0.149 0.000 1.271 220 S CA -0.302 57.791 58.200 -0.179 0.000 0.985 220 S CB 1.406 64.507 63.200 -0.165 0.000 0.968 220 S HN -0.120 nan 8.310 nan 0.000 0.568 221 T N 0.576 115.029 114.554 -0.168 0.000 2.821 221 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 221 T C 1.231 175.897 174.700 -0.057 0.000 1.046 221 T CA 1.456 63.478 62.100 -0.130 0.000 1.139 221 T CB -0.586 68.176 68.868 -0.177 0.000 0.871 221 T HN 0.578 nan 8.240 nan 0.000 0.454 222 F N 2.133 121.979 119.950 -0.174 0.000 2.113 222 F HA 0.103 4.630 4.527 -0.001 0.000 0.297 222 F C 2.369 178.160 175.800 -0.014 0.000 1.103 222 F CA 1.293 59.231 58.000 -0.104 0.000 1.248 222 F CB -0.880 38.061 39.000 -0.100 0.000 0.999 222 F HN 0.149 nan 8.300 nan 0.000 0.475 223 G N -1.223 107.458 108.800 -0.200 0.000 2.448 223 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.218 223 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.218 223 G C 1.519 176.378 174.900 -0.069 0.000 1.135 223 G CA 0.950 45.926 45.100 -0.206 0.000 0.784 223 G HN 0.516 nan 8.290 nan 0.000 0.543 224 S N -1.335 114.344 115.700 -0.034 0.000 2.512 224 S HA 0.302 4.772 4.470 -0.001 0.000 0.216 224 S C 1.518 176.190 174.600 0.119 0.000 1.006 224 S CA 0.578 58.833 58.200 0.092 0.000 0.915 224 S CB 0.771 63.991 63.200 0.034 0.000 0.824 224 S HN 0.061 nan 8.310 nan 0.000 0.497 225 V N 1.062 120.991 119.914 0.024 0.000 3.102 225 V HA 0.206 4.326 4.120 -0.001 0.000 0.225 225 V C 2.241 178.324 176.094 -0.018 0.000 1.301 225 V CA 0.554 62.869 62.300 0.025 0.000 1.308 225 V CB -0.294 31.532 31.823 0.004 0.000 1.129 225 V HN 0.275 nan 8.190 nan 0.000 0.502 226 E N 1.204 121.356 120.200 -0.081 0.000 2.051 226 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 226 E C 2.194 178.666 176.600 -0.214 0.000 0.991 226 E CA 1.944 58.295 56.400 -0.081 0.000 0.799 226 E CB -0.230 29.509 29.700 0.065 0.000 0.748 226 E HN 0.579 nan 8.360 nan 0.000 0.449 227 V N -0.447 119.155 119.914 -0.519 0.000 2.295 227 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 227 V C 1.516 177.363 176.094 -0.411 0.000 1.049 227 V CA 2.055 64.011 62.300 -0.573 0.000 1.024 227 V CB -1.182 30.130 31.823 -0.851 0.000 0.648 227 V HN 0.250 nan 8.190 nan 0.000 0.447 228 H N 0.597 119.578 119.070 -0.149 0.000 2.562 228 H HA 0.186 4.742 4.556 -0.001 0.000 0.272 228 H C 1.408 176.694 175.328 -0.070 0.000 1.019 228 H CA 0.867 56.857 56.048 -0.096 0.000 1.160 228 H CB -0.255 29.460 29.762 -0.079 0.000 1.334 228 H HN 0.466 nan 8.280 nan 0.000 0.611 229 N N 0.110 118.805 118.700 -0.009 0.000 2.159 229 N HA 0.086 4.826 4.740 -0.001 0.000 0.217 229 N C -0.558 174.933 175.510 -0.031 0.000 1.223 229 N CA 0.030 53.076 53.050 -0.007 0.000 0.896 229 N CB 1.136 39.624 38.487 0.000 0.000 1.064 229 N HN 0.238 nan 8.380 nan 0.000 0.518 230 L N 2.178 123.369 121.223 -0.053 0.000 2.360 230 L HA 0.157 4.497 4.340 -0.001 0.000 0.276 230 L C 0.287 177.131 176.870 -0.043 0.000 1.121 230 L CA -0.091 54.715 54.840 -0.056 0.000 0.845 230 L CB 0.664 42.684 42.059 -0.065 0.000 1.143 230 L HN -0.190 nan 8.230 nan 0.000 0.452 231 Q N 5.726 125.501 119.800 -0.040 0.000 2.296 231 Q HA 0.198 4.538 4.340 -0.001 0.000 0.257 231 Q C -1.520 174.462 176.000 -0.031 0.000 0.942 231 Q CA -2.051 53.734 55.803 -0.031 0.000 0.939 231 Q CB 1.434 30.156 28.738 -0.028 0.000 1.198 231 Q HN 0.367 nan 8.270 nan 0.000 0.429 232 P HA -0.220 nan 4.420 nan 0.000 0.217 232 P C 0.302 177.589 177.300 -0.021 0.000 1.151 232 P CA 1.425 64.511 63.100 -0.023 0.000 0.849 232 P CB 0.574 32.264 31.700 -0.018 0.000 0.787 233 E N 0.344 120.533 120.200 -0.020 0.000 2.110 233 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 233 E C 2.078 178.666 176.600 -0.021 0.000 0.988 233 E CA 1.423 57.812 56.400 -0.018 0.000 0.804 233 E CB -0.505 29.186 29.700 -0.016 0.000 0.745 233 E HN 0.414 nan 8.360 nan 0.000 0.458 234 K N -0.046 120.338 120.400 -0.027 0.000 2.078 234 K HA 0.127 4.446 4.320 -0.001 0.000 0.203 234 K C 0.312 176.890 176.600 -0.036 0.000 1.043 234 K CA 0.355 56.623 56.287 -0.032 0.000 0.960 234 K CB 0.261 32.737 32.500 -0.040 0.000 0.761 234 K HN -0.088 nan 8.250 nan 0.000 0.448 235 V N 3.056 122.945 119.914 -0.041 0.000 2.488 235 V HA 0.005 4.124 4.120 -0.001 0.000 0.277 235 V C 0.964 177.035 176.094 -0.039 0.000 1.046 235 V CA 0.157 62.428 62.300 -0.048 0.000 0.986 235 V CB 1.232 33.022 31.823 -0.055 0.000 0.989 235 V HN 0.302 nan 8.190 nan 0.000 0.475 236 Q N 2.342 122.117 119.800 -0.042 0.000 2.107 236 Q HA 0.123 4.462 4.340 -0.001 0.000 0.195 236 Q C 0.864 176.841 176.000 -0.039 0.000 0.964 236 Q CA 1.121 56.904 55.803 -0.034 0.000 0.833 236 Q CB 0.420 29.140 28.738 -0.029 0.000 0.910 236 Q HN 0.863 nan 8.270 nan 0.000 0.465 237 T N -1.418 113.098 114.554 -0.063 0.000 2.894 237 T HA 0.495 4.845 4.350 -0.001 0.000 0.309 237 T C -2.011 172.617 174.700 -0.119 0.000 1.208 237 T CA -0.903 61.154 62.100 -0.072 0.000 1.016 237 T CB 1.553 70.375 68.868 -0.076 0.000 1.192 237 T HN 0.048 nan 8.240 nan 0.000 0.491 238 L N 2.371 123.543 121.223 -0.086 0.000 2.298 238 L HA 0.686 5.026 4.340 -0.001 0.000 0.284 238 L C -0.255 176.494 176.870 -0.202 0.000 1.013 238 L CA -0.242 54.537 54.840 -0.102 0.000 0.824 238 L CB 1.172 43.267 42.059 0.059 0.000 1.221 238 L HN 0.879 nan 8.230 nan 0.000 0.418 239 E N 4.188 124.187 120.200 -0.335 0.000 2.133 239 E HA 0.700 5.050 4.350 -0.001 0.000 0.274 239 E C -1.127 175.269 176.600 -0.339 0.000 0.930 239 E CA -0.755 55.437 56.400 -0.348 0.000 0.770 239 E CB 1.418 30.993 29.700 -0.209 0.000 1.104 239 E HN 0.840 nan 8.360 nan 0.000 0.403 240 A N 4.542 127.195 122.820 -0.278 0.000 2.303 240 A HA 0.472 4.792 4.320 -0.001 0.000 0.317 240 A C -1.400 176.220 177.584 0.059 0.000 1.149 240 A CA -0.611 51.347 52.037 -0.130 0.000 0.822 240 A CB 0.544 19.588 19.000 0.074 0.000 1.131 240 A HN 0.617 nan 8.150 nan 0.000 0.493 241 W N 2.427 123.664 121.300 -0.104 0.000 2.336 241 W HA 0.467 5.127 4.660 -0.001 0.000 0.315 241 W C -0.938 175.489 176.519 -0.153 0.000 1.016 241 W CA -1.139 56.106 57.345 -0.166 0.000 1.318 241 W CB 1.081 30.388 29.460 -0.254 0.000 1.247 241 W HN 0.346 nan 8.180 nan 0.000 0.414 242 V N 6.390 126.346 119.914 0.070 0.000 2.389 242 V HA 0.172 4.291 4.120 -0.001 0.000 0.264 242 V C 0.518 176.584 176.094 -0.047 0.000 1.049 242 V CA -0.599 61.697 62.300 -0.008 0.000 0.932 242 V CB 0.342 32.140 31.823 -0.042 0.000 1.011 242 V HN 0.127 nan 8.190 nan 0.000 0.475 243 I N 4.999 125.537 120.570 -0.053 0.000 2.396 243 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 243 I C 0.840 176.934 176.117 -0.039 0.000 1.056 243 I CA 0.025 61.295 61.300 -0.050 0.000 1.365 243 I CB -0.280 37.694 38.000 -0.043 0.000 1.407 243 I HN 0.572 nan 8.210 nan 0.000 0.509 244 H N 4.130 123.128 119.070 -0.119 0.000 2.615 244 H HA 0.174 4.730 4.556 -0.001 0.000 0.363 244 H C 1.001 176.314 175.328 -0.024 0.000 1.148 244 H CA 0.189 56.194 56.048 -0.072 0.000 1.401 244 H CB 1.640 31.356 29.762 -0.077 0.000 1.461 244 H HN 0.784 nan 8.280 nan 0.000 0.588 245 G N 0.664 109.512 108.800 0.081 0.000 2.486 245 G HA2 0.200 4.159 3.960 -0.001 0.000 0.210 245 G HA3 0.200 4.159 3.960 -0.001 0.000 0.210 245 G C 1.015 175.959 174.900 0.074 0.000 1.168 245 G CA 0.738 45.872 45.100 0.057 0.000 0.820 245 G HN 0.825 nan 8.290 nan 0.000 0.544 246 G N -1.310 107.546 108.800 0.094 0.000 3.134 246 G HA2 0.061 4.020 3.960 -0.001 0.000 0.195 246 G HA3 0.061 4.020 3.960 -0.001 0.000 0.195 246 G C 1.439 176.381 174.900 0.070 0.000 1.054 246 G CA 0.991 46.141 45.100 0.083 0.000 0.828 246 G HN 0.780 nan 8.290 nan 0.000 0.462 247 R N 0.502 121.034 120.500 0.054 0.000 2.096 247 R HA 0.559 4.899 4.340 -0.001 0.000 0.235 247 R C 1.489 177.820 176.300 0.052 0.000 1.127 247 R CA 2.966 59.092 56.100 0.044 0.000 0.968 247 R CB -1.635 28.684 30.300 0.031 0.000 0.861 247 R HN 1.703 nan 8.270 nan 0.000 0.440 248 E N 0.399 120.638 120.200 0.066 0.000 2.374 248 E HA 0.449 4.799 4.350 -0.001 0.000 0.260 248 E C 0.287 176.957 176.600 0.116 0.000 1.101 248 E CA 0.054 56.501 56.400 0.078 0.000 0.907 248 E CB -0.347 29.392 29.700 0.065 0.000 1.014 248 E HN 0.874 nan 8.360 nan 0.000 0.427 249 D N -0.645 119.821 120.400 0.111 0.000 2.384 249 D HA 0.517 5.157 4.640 -0.001 0.000 0.244 249 D C 1.119 177.537 176.300 0.197 0.000 1.251 249 D CA 0.269 54.339 54.000 0.117 0.000 0.961 249 D CB 0.203 41.053 40.800 0.085 0.000 1.116 249 D HN 1.111 nan 8.370 nan 0.000 0.484 250 S N -0.894 114.904 115.700 0.164 0.000 3.033 250 S HA 0.501 4.970 4.470 -0.001 0.000 0.258 250 S C 1.216 176.019 174.600 0.338 0.000 1.207 250 S CA 0.688 59.037 58.200 0.248 0.000 1.248 250 S CB -1.240 61.931 63.200 -0.048 0.000 0.932 250 S HN 0.972 nan 8.310 nan 0.000 0.472 251 R N 0.957 121.640 120.500 0.305 0.000 2.594 251 R HA 0.344 4.684 4.340 -0.001 0.000 0.272 251 R C -0.044 176.442 176.300 0.309 0.000 1.074 251 R CA -0.297 55.947 56.100 0.240 0.000 1.105 251 R CB -0.316 30.075 30.300 0.153 0.000 1.008 251 R HN 0.454 nan 8.270 nan 0.000 0.472 252 D N 2.215 122.743 120.400 0.214 0.000 2.398 252 D HA 0.037 4.676 4.640 -0.001 0.000 0.250 252 D C 0.873 177.243 176.300 0.118 0.000 1.287 252 D CA -0.061 54.047 54.000 0.181 0.000 0.992 252 D CB 0.100 40.982 40.800 0.137 0.000 1.071 252 D HN 0.515 nan 8.370 nan 0.000 0.514 253 L N 2.386 123.663 121.223 0.091 0.000 2.376 253 L HA -0.100 4.239 4.340 -0.001 0.000 0.219 253 L C 2.227 179.116 176.870 0.031 0.000 1.133 253 L CA 0.179 55.017 54.840 -0.003 0.000 0.816 253 L CB -0.106 41.842 42.059 -0.185 0.000 0.933 253 L HN 0.484 nan 8.230 nan 0.000 0.449 254 c N -0.053 118.584 118.600 0.062 0.000 2.466 254 c HA -0.078 4.491 4.570 -0.001 0.000 0.283 254 c C 2.276 176.426 174.090 0.099 0.000 1.472 254 c CA 0.442 56.825 56.329 0.090 0.000 1.765 254 c CB -0.831 41.730 42.510 0.085 0.000 1.724 254 c HN 0.523 nan 8.230 nan 0.000 0.560 255 Q N 0.053 119.899 119.800 0.076 0.000 2.247 255 Q HA 0.141 4.480 4.340 -0.001 0.000 0.211 255 Q C 0.086 176.117 176.000 0.051 0.000 0.861 255 Q CA 0.138 55.980 55.803 0.065 0.000 0.949 255 Q CB -0.091 28.683 28.738 0.060 0.000 1.115 255 Q HN 0.706 nan 8.270 nan 0.000 0.507 256 D N 1.113 121.543 120.400 0.049 0.000 2.472 256 D HA -0.022 4.617 4.640 -0.001 0.000 0.237 256 D C -1.517 174.807 176.300 0.040 0.000 1.141 256 D CA -1.246 52.778 54.000 0.040 0.000 0.875 256 D CB 1.338 42.160 40.800 0.036 0.000 1.192 256 D HN -0.139 nan 8.370 nan 0.000 0.450 257 P HA -0.204 nan 4.420 nan 0.000 0.217 257 P C 1.146 178.473 177.300 0.044 0.000 1.151 257 P CA 1.921 65.040 63.100 0.032 0.000 0.849 257 P CB -0.078 31.641 31.700 0.032 0.000 0.787 258 T N -3.800 110.803 114.554 0.083 0.000 2.951 258 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 258 T C 1.706 176.475 174.700 0.114 0.000 1.073 258 T CA 0.787 62.989 62.100 0.171 0.000 1.134 258 T CB -0.851 68.160 68.868 0.238 0.000 0.884 258 T HN -0.083 nan 8.240 nan 0.000 0.479 259 I N 0.909 121.506 120.570 0.045 0.000 2.617 259 I HA 0.057 4.226 4.170 -0.001 0.000 0.256 259 I C 2.351 178.341 176.117 -0.211 0.000 1.167 259 I CA 0.867 62.141 61.300 -0.044 0.000 1.469 259 I CB -0.699 37.356 38.000 0.092 0.000 1.098 259 I HN 0.221 nan 8.210 nan 0.000 0.436 260 K N 0.745 121.077 120.400 -0.113 0.000 2.155 260 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 260 K C 1.863 178.343 176.600 -0.200 0.000 1.052 260 K CA 0.753 56.959 56.287 -0.135 0.000 0.948 260 K CB -0.140 32.331 32.500 -0.048 0.000 0.728 260 K HN 0.429 nan 8.250 nan 0.000 0.448 261 E N 0.893 120.998 120.200 -0.159 0.000 2.047 261 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 261 E C 1.989 178.365 176.600 -0.375 0.000 0.987 261 E CA 0.705 57.018 56.400 -0.145 0.000 0.799 261 E CB -0.017 29.705 29.700 0.037 0.000 0.752 261 E HN 0.054 nan 8.360 nan 0.000 0.449 262 L N 1.866 122.671 121.223 -0.697 0.000 2.012 262 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 262 L C 2.292 178.605 176.870 -0.927 0.000 1.073 262 L CA 2.430 56.622 54.840 -1.080 0.000 0.748 262 L CB -0.772 40.522 42.059 -1.275 0.000 0.891 262 L HN 0.265 nan 8.230 nan 0.000 0.431 263 E N -1.221 118.315 120.200 -1.105 0.000 2.085 263 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 263 E C 2.207 178.542 176.600 -0.443 0.000 0.994 263 E CA 1.430 57.215 56.400 -1.024 0.000 0.801 263 E CB -0.199 29.096 29.700 -0.677 0.000 0.743 263 E HN 0.593 nan 8.360 nan 0.000 0.453 264 S N 0.025 115.522 115.700 -0.338 0.000 2.343 264 S HA -0.151 4.318 4.470 -0.001 0.000 0.219 264 S C 1.965 176.459 174.600 -0.177 0.000 1.033 264 S CA 1.386 59.471 58.200 -0.192 0.000 1.014 264 S CB -0.310 62.805 63.200 -0.142 0.000 0.915 264 S HN 0.333 nan 8.310 nan 0.000 0.435 265 I N 1.642 122.079 120.570 -0.221 0.000 2.151 265 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 265 I C 2.109 178.120 176.117 -0.176 0.000 1.080 265 I CA 1.059 62.255 61.300 -0.175 0.000 1.339 265 I CB -0.390 37.461 38.000 -0.249 0.000 1.039 265 I HN 0.337 nan 8.210 nan 0.000 0.409 266 I N 0.726 121.151 120.570 -0.242 0.000 2.226 266 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 266 I C 2.891 178.960 176.117 -0.081 0.000 1.100 266 I CA 1.997 63.205 61.300 -0.153 0.000 1.374 266 I CB -1.349 36.582 38.000 -0.116 0.000 1.057 266 I HN 0.367 nan 8.210 nan 0.000 0.413 267 S N 0.879 116.530 115.700 -0.082 0.000 2.400 267 S HA -0.192 4.278 4.470 -0.001 0.000 0.232 267 S C 1.784 176.363 174.600 -0.034 0.000 1.025 267 S CA 0.975 59.152 58.200 -0.039 0.000 0.993 267 S CB -0.454 62.723 63.200 -0.038 0.000 0.808 267 S HN 0.450 nan 8.310 nan 0.000 0.478 268 K N 0.636 121.010 120.400 -0.044 0.000 2.459 268 K HA 0.168 4.487 4.320 -0.001 0.000 0.193 268 K C 1.511 178.099 176.600 -0.019 0.000 1.030 268 K CA 0.227 56.498 56.287 -0.027 0.000 1.026 268 K CB 0.043 32.529 32.500 -0.023 0.000 0.809 268 K HN 0.447 nan 8.250 nan 0.000 0.504 269 R N 0.659 121.144 120.500 -0.026 0.000 2.393 269 R HA 0.138 4.477 4.340 -0.001 0.000 0.244 269 R C -0.237 176.051 176.300 -0.019 0.000 0.920 269 R CA -0.114 55.974 56.100 -0.020 0.000 1.076 269 R CB 0.091 30.372 30.300 -0.032 0.000 1.119 269 R HN 0.144 nan 8.270 nan 0.000 0.524 270 N N 1.113 119.803 118.700 -0.017 0.000 2.758 270 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 270 N C -0.695 174.808 175.510 -0.011 0.000 1.076 270 N CA 0.985 54.028 53.050 -0.012 0.000 0.696 270 N CB -1.090 37.391 38.487 -0.011 0.000 0.979 270 N HN 0.317 nan 8.380 nan 0.000 0.550 271 I N 0.314 120.878 120.570 -0.010 0.000 2.740 271 I HA 0.230 4.399 4.170 -0.001 0.000 0.303 271 I C 0.395 176.522 176.117 0.017 0.000 1.044 271 I CA -0.847 60.450 61.300 -0.005 0.000 1.064 271 I CB 1.810 39.802 38.000 -0.013 0.000 1.249 271 I HN -0.189 nan 8.210 nan 0.000 0.433 272 Q N 2.945 122.756 119.800 0.017 0.000 2.259 272 Q HA 0.369 4.709 4.340 -0.001 0.000 0.249 272 Q C -1.111 174.939 176.000 0.082 0.000 0.914 272 Q CA -0.246 55.579 55.803 0.037 0.000 0.904 272 Q CB 1.911 30.652 28.738 0.005 0.000 1.213 272 Q HN 0.395 nan 8.270 nan 0.000 0.428 273 F N 0.786 120.706 119.950 -0.050 0.000 2.469 273 F HA 0.473 5.000 4.527 -0.000 0.000 0.332 273 F C -0.383 175.396 175.800 -0.034 0.000 1.103 273 F CA -0.590 57.377 58.000 -0.056 0.000 0.979 273 F CB 1.722 40.681 39.000 -0.067 0.000 1.137 273 F HN 0.370 nan 8.300 nan 0.000 0.463 274 S N 4.981 120.052 115.700 -1.049 0.000 2.549 274 S HA 0.731 5.201 4.470 -0.001 0.000 0.280 274 S C -1.711 172.290 174.600 -0.998 0.000 1.109 274 S CA -0.498 57.260 58.200 -0.737 0.000 0.905 274 S CB 1.208 64.208 63.200 -0.333 0.000 1.081 274 S HN 0.954 nan 8.310 nan 0.000 0.477 275 c N 5.282 123.581 118.600 -0.501 0.000 2.551 275 c HA 0.798 5.367 4.570 -0.001 0.000 0.332 275 c C -1.761 172.300 174.090 -0.049 0.000 1.139 275 c CA -0.611 55.566 56.329 -0.252 0.000 1.328 275 c CB 0.824 43.280 42.510 -0.090 0.000 1.903 275 c HN 0.866 nan 8.230 nan 0.000 0.459 276 K N 4.648 125.071 120.400 0.038 0.000 2.397 276 K HA 0.440 4.760 4.320 -0.001 0.000 0.253 276 K C -0.645 175.935 176.600 -0.034 0.000 0.932 276 K CA -0.451 55.850 56.287 0.022 0.000 0.795 276 K CB 1.679 34.202 32.500 0.038 0.000 1.159 276 K HN 0.736 nan 8.250 nan 0.000 0.424 277 N N 2.114 120.754 118.700 -0.101 0.000 2.530 277 N HA 0.328 5.068 4.740 -0.001 0.000 0.277 277 N C -0.235 175.053 175.510 -0.369 0.000 1.168 277 N CA -0.022 52.880 53.050 -0.248 0.000 0.979 277 N CB 1.091 39.249 38.487 -0.548 0.000 1.141 277 N HN 0.430 nan 8.380 nan 0.000 0.459 278 I N 3.038 123.396 120.570 -0.353 0.000 2.698 278 I HA 0.101 4.270 4.170 -0.001 0.000 0.276 278 I C 0.148 176.094 176.117 -0.285 0.000 1.166 278 I CA -0.398 60.698 61.300 -0.339 0.000 1.101 278 I CB 0.384 38.119 38.000 -0.443 0.000 1.305 278 I HN 0.508 nan 8.210 nan 0.000 0.526 279 Y N 2.782 122.910 120.300 -0.288 0.000 2.207 279 Y HA -0.047 4.502 4.550 -0.001 0.000 0.287 279 Y C 1.227 177.059 175.900 -0.113 0.000 1.156 279 Y CA 0.876 58.766 58.100 -0.350 0.000 1.182 279 Y CB -0.004 38.252 38.460 -0.340 0.000 0.979 279 Y HN 0.303 nan 8.280 nan 0.000 0.521 280 R N 0.910 121.460 120.500 0.084 0.000 2.402 280 R HA 0.202 4.541 4.340 -0.001 0.000 0.290 280 R C -2.274 174.083 176.300 0.095 0.000 1.321 280 R CA -1.929 54.220 56.100 0.081 0.000 1.283 280 R CB 0.164 30.511 30.300 0.077 0.000 1.111 280 R HN 0.150 nan 8.270 nan 0.000 0.578 281 P HA -0.224 nan 4.420 nan 0.000 0.216 281 P C 0.411 177.832 177.300 0.201 0.000 1.150 281 P CA 1.533 64.707 63.100 0.122 0.000 0.837 281 P CB 0.383 32.126 31.700 0.071 0.000 0.786 282 D N 0.511 120.985 120.400 0.123 0.000 2.097 282 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 282 D C 1.912 178.264 176.300 0.085 0.000 0.984 282 D CA 1.155 55.211 54.000 0.094 0.000 0.826 282 D CB -0.819 40.016 40.800 0.058 0.000 0.973 282 D HN 0.128 nan 8.370 nan 0.000 0.460 283 K N -0.788 119.665 120.400 0.089 0.000 2.097 283 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 283 K C 1.882 178.532 176.600 0.084 0.000 1.049 283 K CA 0.822 57.148 56.287 0.065 0.000 0.933 283 K CB -0.380 32.156 32.500 0.060 0.000 0.717 283 K HN 0.129 nan 8.250 nan 0.000 0.442 284 F N 2.258 122.196 119.950 -0.020 0.000 2.043 284 F HA -0.255 4.271 4.527 -0.001 0.000 0.297 284 F C 1.809 177.603 175.800 -0.009 0.000 1.121 284 F CA 1.526 59.504 58.000 -0.036 0.000 1.199 284 F CB -0.543 38.423 39.000 -0.057 0.000 0.968 284 F HN -0.110 nan 8.300 nan 0.000 0.478 285 L N -0.087 121.061 121.223 -0.124 0.000 2.042 285 L HA -0.292 4.047 4.340 -0.001 0.000 0.210 285 L C 2.581 179.328 176.870 -0.205 0.000 1.076 285 L CA 1.827 56.536 54.840 -0.219 0.000 0.749 285 L CB -0.944 41.103 42.059 -0.021 0.000 0.893 285 L HN 0.295 nan 8.230 nan 0.000 0.432 286 Q N -1.082 118.652 119.800 -0.110 0.000 2.135 286 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 286 Q C 2.383 178.312 176.000 -0.119 0.000 0.981 286 Q CA 1.781 57.529 55.803 -0.091 0.000 0.856 286 Q CB -0.242 28.469 28.738 -0.045 0.000 0.902 286 Q HN 0.594 nan 8.270 nan 0.000 0.425 287 c N -0.693 117.820 118.600 -0.145 0.000 2.464 287 c HA 0.020 4.589 4.570 -0.001 0.000 0.278 287 c C 2.514 176.486 174.090 -0.197 0.000 1.375 287 c CA -0.035 56.210 56.329 -0.139 0.000 1.761 287 c CB -0.471 41.979 42.510 -0.099 0.000 1.944 287 c HN 0.314 nan 8.230 nan 0.000 0.509 288 V N 1.293 121.017 119.914 -0.316 0.000 2.548 288 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 288 V C 2.456 178.402 176.094 -0.246 0.000 1.055 288 V CA 1.915 64.013 62.300 -0.336 0.000 1.065 288 V CB -0.537 30.973 31.823 -0.522 0.000 0.681 288 V HN 0.566 nan 8.190 nan 0.000 0.462 289 K N 0.655 120.928 120.400 -0.211 0.000 2.005 289 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 289 K C 1.264 177.795 176.600 -0.115 0.000 1.044 289 K CA 1.233 57.426 56.287 -0.156 0.000 0.942 289 K CB 0.047 32.468 32.500 -0.131 0.000 0.727 289 K HN 0.382 nan 8.250 nan 0.000 0.439 290 N N 0.535 119.174 118.700 -0.101 0.000 2.976 290 N HA 0.182 4.922 4.740 -0.001 0.000 0.255 290 N C -2.429 173.039 175.510 -0.070 0.000 1.312 290 N CA -1.966 51.040 53.050 -0.074 0.000 0.897 290 N CB 1.236 39.688 38.487 -0.058 0.000 1.184 290 N HN -0.042 nan 8.380 nan 0.000 0.497 291 P HA -0.153 nan 4.420 nan 0.000 0.217 291 P C -0.372 176.904 177.300 -0.041 0.000 1.162 291 P CA 1.481 64.545 63.100 -0.060 0.000 0.901 291 P CB 0.228 31.898 31.700 -0.050 0.000 0.793 292 E N -0.022 120.157 120.200 -0.034 0.000 2.261 292 E HA 0.117 4.466 4.350 -0.001 0.000 0.308 292 E C -0.460 176.124 176.600 -0.025 0.000 1.400 292 E CA -0.183 56.202 56.400 -0.025 0.000 1.542 292 E CB -0.627 29.061 29.700 -0.021 0.000 1.369 292 E HN 0.245 nan 8.360 nan 0.000 0.493 293 D N -0.364 120.020 120.400 -0.027 0.000 2.248 293 D HA 0.067 4.706 4.640 -0.001 0.000 0.246 293 D C 1.154 177.442 176.300 -0.019 0.000 1.027 293 D CA -0.517 53.468 54.000 -0.025 0.000 0.853 293 D CB 1.356 42.137 40.800 -0.031 0.000 1.243 293 D HN 0.034 nan 8.370 nan 0.000 0.462 294 S N 1.079 116.769 115.700 -0.017 0.000 2.400 294 S HA -0.156 4.314 4.470 -0.001 0.000 0.232 294 S C 1.490 176.082 174.600 -0.013 0.000 1.025 294 S CA 0.837 59.029 58.200 -0.013 0.000 0.993 294 S CB -0.252 62.941 63.200 -0.012 0.000 0.808 294 S HN 0.321 nan 8.310 nan 0.000 0.478 295 S N 0.652 116.344 115.700 -0.013 0.000 2.660 295 S HA 0.201 4.671 4.470 -0.001 0.000 0.223 295 S C 0.461 175.056 174.600 -0.008 0.000 0.963 295 S CA -0.056 58.137 58.200 -0.010 0.000 0.932 295 S CB -0.801 62.393 63.200 -0.010 0.000 0.775 295 S HN 0.592 nan 8.310 nan 0.000 0.531 296 c N 2.437 121.031 118.600 -0.010 0.000 2.376 296 c HA 0.682 5.251 4.570 -0.001 0.000 0.335 296 c C 1.193 175.281 174.090 -0.002 0.000 1.229 296 c CA -1.122 55.203 56.329 -0.006 0.000 1.867 296 c CB 0.913 43.414 42.510 -0.015 0.000 2.319 296 c HN 0.537 nan 8.230 nan 0.000 0.515 297 T N 0.000 114.558 114.554 0.006 0.000 3.816 297 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 297 T CA 0.000 62.103 62.100 0.006 0.000 1.349 297 T CB 0.000 68.873 68.868 0.008 0.000 0.612 297 T HN 0.000 nan 8.240 nan 0.000 0.658