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 1ezv_1_E DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.615 176.600 0.025 0.000 0.988 31 K CA 0.000 56.295 56.287 0.014 0.000 0.838 31 K CB 0.000 32.503 32.500 0.005 0.000 1.064 32 S N 0.553 116.280 115.700 0.045 0.000 2.513 32 S HA 0.121 4.591 4.470 0.001 0.000 0.276 32 S C 1.242 175.874 174.600 0.054 0.000 1.254 32 S CA 0.050 58.298 58.200 0.081 0.000 1.053 32 S CB 0.866 64.151 63.200 0.141 0.000 0.958 32 S HN 0.606 nan 8.310 nan 0.000 0.491 33 T N 2.970 117.515 114.554 -0.015 0.000 3.007 33 T HA -0.072 4.278 4.350 0.001 0.000 0.270 33 T C 1.153 175.764 174.700 -0.148 0.000 1.107 33 T CA 0.984 63.013 62.100 -0.117 0.000 1.118 33 T CB -0.563 68.176 68.868 -0.216 0.000 0.889 33 T HN 0.744 nan 8.240 nan 0.000 0.506 34 Y N 1.542 121.852 120.300 0.016 0.000 2.509 34 Y HA 0.196 4.746 4.550 0.001 0.000 0.293 34 Y C 1.557 177.470 175.900 0.022 0.000 1.133 34 Y CA 0.025 58.137 58.100 0.019 0.000 1.283 34 Y CB -0.121 38.348 38.460 0.014 0.000 1.001 34 Y HN 0.015 nan 8.280 nan 0.000 0.555 35 R N 1.380 121.969 120.500 0.149 0.000 2.419 35 R HA 0.165 4.505 4.340 0.001 0.000 0.305 35 R C -0.317 176.021 176.300 0.063 0.000 1.242 35 R CA -0.025 56.131 56.100 0.094 0.000 1.105 35 R CB -0.075 30.266 30.300 0.069 0.000 1.116 35 R HN 0.014 nan 8.270 nan 0.000 0.523 36 T N 5.788 120.389 114.554 0.078 0.000 2.834 36 T HA 0.129 4.479 4.350 0.001 0.000 0.298 36 T C -1.395 173.337 174.700 0.053 0.000 0.966 36 T CA -0.905 61.248 62.100 0.088 0.000 1.141 36 T CB 0.553 69.503 68.868 0.137 0.000 0.905 36 T HN 0.367 nan 8.240 nan 0.000 0.535 37 P HA 0.001 nan 4.420 nan 0.000 0.270 37 P C -0.002 177.189 177.300 -0.181 0.000 1.221 37 P CA -0.443 62.574 63.100 -0.138 0.000 0.788 37 P CB 0.484 32.029 31.700 -0.258 0.000 0.904 38 N N 0.752 119.329 118.700 -0.206 0.000 2.442 38 N HA 0.056 4.796 4.740 0.001 0.000 0.265 38 N C -0.544 174.829 175.510 -0.228 0.000 1.138 38 N CA -0.117 52.859 53.050 -0.124 0.000 0.956 38 N CB 0.013 38.455 38.487 -0.075 0.000 1.067 38 N HN 0.264 nan 8.380 nan 0.000 0.474 39 F N 1.484 121.436 119.950 0.004 0.000 2.698 39 F HA 0.216 4.743 4.527 0.000 0.000 0.304 39 F C 1.220 177.022 175.800 0.003 0.000 1.108 39 F CA -0.612 57.390 58.000 0.003 0.000 1.263 39 F CB 0.674 39.676 39.000 0.004 0.000 1.013 39 F HN 0.417 nan 8.300 nan 0.000 0.532 40 D N 0.708 121.193 120.400 0.142 0.000 2.218 40 D HA -0.180 4.460 4.640 0.001 0.000 0.204 40 D C 1.914 178.257 176.300 0.071 0.000 0.976 40 D CA 1.461 55.516 54.000 0.091 0.000 0.853 40 D CB -0.200 40.633 40.800 0.054 0.000 0.939 40 D HN 0.440 nan 8.370 nan 0.000 0.481 41 D N 0.179 120.618 120.400 0.066 0.000 2.269 41 D HA -0.088 4.552 4.640 0.001 0.000 0.208 41 D C 1.752 178.088 176.300 0.060 0.000 0.963 41 D CA 0.547 54.576 54.000 0.048 0.000 0.864 41 D CB 0.058 40.877 40.800 0.031 0.000 0.936 41 D HN 0.186 nan 8.370 nan 0.000 0.505 42 V N 0.494 120.466 119.914 0.097 0.000 3.048 42 V HA 0.094 4.214 4.120 0.001 0.000 0.241 42 V C 1.488 177.618 176.094 0.060 0.000 1.129 42 V CA -0.123 62.231 62.300 0.090 0.000 1.128 42 V CB -0.072 31.839 31.823 0.147 0.000 0.849 42 V HN 0.065 nan 8.190 nan 0.000 0.475 43 L N 3.258 124.523 121.223 0.070 0.000 2.513 43 L HA 0.094 4.434 4.340 0.001 0.000 0.272 43 L C 0.699 177.585 176.870 0.026 0.000 1.187 43 L CA 0.194 55.054 54.840 0.034 0.000 0.895 43 L CB 0.256 42.341 42.059 0.043 0.000 1.147 43 L HN 0.410 nan 8.230 nan 0.000 0.483 44 K N 3.470 123.878 120.400 0.013 0.000 2.378 44 K HA 0.079 4.399 4.320 0.001 0.000 0.288 44 K C -0.016 176.592 176.600 0.013 0.000 1.057 44 K CA -0.421 55.875 56.287 0.014 0.000 0.971 44 K CB 0.648 33.157 32.500 0.015 0.000 0.975 44 K HN 0.451 nan 8.250 nan 0.000 0.475 45 E N 3.769 123.979 120.200 0.016 0.000 2.175 45 E HA -0.148 4.202 4.350 0.001 0.000 0.247 45 E C -0.516 176.090 176.600 0.009 0.000 1.259 45 E CA -0.030 56.378 56.400 0.014 0.000 0.969 45 E CB -0.003 29.705 29.700 0.014 0.000 1.051 45 E HN 0.474 nan 8.360 nan 0.000 0.448 46 N N 4.699 123.402 118.700 0.006 0.000 2.434 46 N HA -0.003 4.737 4.740 0.001 0.000 0.273 46 N C -0.171 175.339 175.510 0.000 0.000 1.210 46 N CA 0.212 53.262 53.050 0.001 0.000 0.992 46 N CB 0.281 38.765 38.487 -0.004 0.000 1.355 46 N HN 0.585 nan 8.380 nan 0.000 0.495 47 N N 0.850 119.551 118.700 0.001 0.000 2.407 47 N HA -0.035 4.705 4.740 0.001 0.000 0.182 47 N C -0.639 174.867 175.510 -0.006 0.000 1.079 47 N CA 0.083 53.132 53.050 -0.002 0.000 0.882 47 N CB 0.659 39.146 38.487 0.000 0.000 1.106 47 N HN 0.440 nan 8.380 nan 0.000 0.461 48 D N 0.583 120.980 120.400 -0.006 0.000 2.373 48 D HA 0.360 5.000 4.640 0.001 0.000 0.227 48 D C 0.448 176.738 176.300 -0.017 0.000 1.091 48 D CA -0.284 53.708 54.000 -0.013 0.000 0.840 48 D CB 1.810 42.602 40.800 -0.013 0.000 1.060 48 D HN 0.103 nan 8.370 nan 0.000 0.502 49 A N 3.881 126.687 122.820 -0.023 0.000 1.854 49 A HA -0.085 4.235 4.320 0.001 0.000 0.214 49 A C 0.953 178.513 177.584 -0.040 0.000 1.192 49 A CA 0.908 52.929 52.037 -0.027 0.000 0.611 49 A CB 0.049 19.033 19.000 -0.026 0.000 0.832 49 A HN 0.519 nan 8.150 nan 0.000 0.442 50 D N -0.274 120.095 120.400 -0.053 0.000 3.168 50 D HA 0.171 4.811 4.640 0.001 0.000 0.255 50 D C 0.851 177.097 176.300 -0.090 0.000 1.314 50 D CA -0.038 53.914 54.000 -0.081 0.000 0.900 50 D CB 0.777 41.526 40.800 -0.085 0.000 1.072 50 D HN 0.165 nan 8.370 nan 0.000 0.487 51 K N 0.332 120.700 120.400 -0.053 0.000 2.078 51 K HA 0.043 4.364 4.320 0.001 0.000 0.203 51 K C 1.946 178.575 176.600 0.049 0.000 1.043 51 K CA 0.569 56.843 56.287 -0.023 0.000 0.960 51 K CB -0.371 32.153 32.500 0.040 0.000 0.761 51 K HN 0.279 nan 8.250 nan 0.000 0.448 52 G N 1.143 109.975 108.800 0.052 0.000 2.422 52 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 52 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 52 G C 1.696 176.586 174.900 -0.016 0.000 1.140 52 G CA 0.610 45.756 45.100 0.077 0.000 0.775 52 G HN 0.297 nan 8.290 nan 0.000 0.545 53 R N 0.424 120.831 120.500 -0.156 0.000 2.073 53 R HA -0.055 4.285 4.340 0.001 0.000 0.234 53 R C 2.561 178.600 176.300 -0.434 0.000 1.134 53 R CA 1.781 57.620 56.100 -0.434 0.000 0.952 53 R CB -0.308 29.723 30.300 -0.449 0.000 0.850 53 R HN 0.312 nan 8.270 nan 0.000 0.433 54 S N -0.285 115.284 115.700 -0.217 0.000 2.402 54 S HA -0.096 4.374 4.470 0.001 0.000 0.229 54 S C 1.508 176.099 174.600 -0.015 0.000 1.021 54 S CA 0.857 58.979 58.200 -0.130 0.000 0.974 54 S CB -0.287 62.796 63.200 -0.195 0.000 0.800 54 S HN 0.354 nan 8.310 nan 0.000 0.484 55 Y N 1.808 122.124 120.300 0.027 0.000 2.184 55 Y HA 0.028 4.578 4.550 0.000 0.000 0.290 55 Y C 2.645 178.639 175.900 0.156 0.000 1.129 55 Y CA 0.343 58.502 58.100 0.099 0.000 1.144 55 Y CB -0.994 37.493 38.460 0.045 0.000 0.995 55 Y HN 0.248 nan 8.280 nan 0.000 0.513 56 A N -0.797 122.179 122.820 0.259 0.000 1.902 56 A HA -0.198 4.123 4.320 0.001 0.000 0.217 56 A C 1.865 179.670 177.584 0.369 0.000 1.181 56 A CA 1.616 53.800 52.037 0.244 0.000 0.623 56 A CB -1.132 17.970 19.000 0.170 0.000 0.818 56 A HN 0.471 nan 8.150 nan 0.000 0.443 57 Y N -1.827 118.539 120.300 0.110 0.000 2.373 57 Y HA -0.025 4.526 4.550 0.001 0.000 0.293 57 Y C 2.012 177.958 175.900 0.078 0.000 1.129 57 Y CA 0.001 58.144 58.100 0.071 0.000 1.226 57 Y CB -1.055 37.441 38.460 0.060 0.000 1.000 57 Y HN 0.461 nan 8.280 nan 0.000 0.549 58 F N 0.064 120.132 119.950 0.196 0.000 2.128 58 F HA -0.207 4.320 4.527 0.001 0.000 0.295 58 F C 2.082 177.947 175.800 0.109 0.000 1.100 58 F CA 1.342 59.414 58.000 0.120 0.000 1.260 58 F CB -0.219 38.839 39.000 0.096 0.000 1.009 58 F HN -0.138 nan 8.300 nan 0.000 0.476 59 M N -0.178 119.453 119.600 0.052 0.000 2.086 59 M HA -0.152 4.328 4.480 0.001 0.000 0.261 59 M C 2.282 178.527 176.300 -0.092 0.000 1.067 59 M CA 1.282 56.563 55.300 -0.033 0.000 1.116 59 M CB -1.505 31.164 32.600 0.115 0.000 1.348 59 M HN 0.071 nan 8.290 nan 0.000 0.407 60 V N 0.457 120.362 119.914 -0.014 0.000 2.343 60 V HA -0.192 3.928 4.120 0.001 0.000 0.247 60 V C 2.672 178.705 176.094 -0.101 0.000 1.051 60 V CA 2.094 64.371 62.300 -0.038 0.000 1.036 60 V CB -1.660 30.159 31.823 -0.007 0.000 0.654 60 V HN 0.590 nan 8.190 nan 0.000 0.451 61 G N -0.559 108.161 108.800 -0.133 0.000 2.402 61 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 61 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 61 G C 1.741 176.508 174.900 -0.222 0.000 1.162 61 G CA 0.970 45.972 45.100 -0.163 0.000 0.777 61 G HN 0.606 nan 8.290 nan 0.000 0.539 62 A N 0.324 122.921 122.820 -0.372 0.000 1.930 62 A HA 0.127 4.447 4.320 0.001 0.000 0.217 62 A C 2.315 179.793 177.584 -0.176 0.000 1.175 62 A CA 1.726 53.557 52.037 -0.343 0.000 0.627 62 A CB -0.332 18.340 19.000 -0.547 0.000 0.815 62 A HN 0.405 nan 8.150 nan 0.000 0.443 63 M N -0.204 119.310 119.600 -0.143 0.000 2.175 63 M HA -0.065 4.415 4.480 0.001 0.000 0.264 63 M C 1.993 178.252 176.300 -0.069 0.000 1.063 63 M CA 1.763 57.014 55.300 -0.081 0.000 1.119 63 M CB -0.321 32.244 32.600 -0.059 0.000 1.377 63 M HN 0.387 nan 8.290 nan 0.000 0.415 64 G N 0.865 109.617 108.800 -0.080 0.000 2.408 64 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 64 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 64 G C 1.375 176.240 174.900 -0.057 0.000 1.150 64 G CA 0.578 45.639 45.100 -0.065 0.000 0.776 64 G HN 0.414 nan 8.290 nan 0.000 0.542 65 L N 0.523 121.705 121.223 -0.069 0.000 1.988 65 L HA 0.146 4.486 4.340 0.001 0.000 0.207 65 L C 2.742 179.589 176.870 -0.038 0.000 1.071 65 L CA 1.532 56.340 54.840 -0.053 0.000 0.744 65 L CB -1.043 40.978 42.059 -0.063 0.000 0.893 65 L HN 0.224 nan 8.230 nan 0.000 0.433 66 L N -0.757 120.441 121.223 -0.042 0.000 2.275 66 L HA -0.139 4.202 4.340 0.001 0.000 0.215 66 L C 2.488 179.347 176.870 -0.019 0.000 1.119 66 L CA 0.651 55.475 54.840 -0.026 0.000 0.790 66 L CB -0.387 41.657 42.059 -0.025 0.000 0.919 66 L HN 0.220 nan 8.230 nan 0.000 0.443 67 S N -0.680 115.006 115.700 -0.024 0.000 2.355 67 S HA -0.144 4.326 4.470 0.001 0.000 0.222 67 S C 2.215 176.806 174.600 -0.014 0.000 1.031 67 S CA 1.505 59.694 58.200 -0.018 0.000 0.993 67 S CB -0.052 63.134 63.200 -0.023 0.000 0.859 67 S HN 0.362 nan 8.310 nan 0.000 0.453 68 S N 1.811 117.500 115.700 -0.018 0.000 2.382 68 S HA -0.056 4.414 4.470 0.001 0.000 0.228 68 S C 2.203 176.799 174.600 -0.007 0.000 1.027 68 S CA 1.015 59.207 58.200 -0.014 0.000 0.991 68 S CB -0.479 62.710 63.200 -0.019 0.000 0.823 68 S HN 0.592 nan 8.310 nan 0.000 0.469 69 A N 1.466 124.281 122.820 -0.007 0.000 1.930 69 A HA 0.134 4.454 4.320 0.001 0.000 0.217 69 A C 2.313 179.899 177.584 0.004 0.000 1.175 69 A CA 1.591 53.627 52.037 -0.002 0.000 0.627 69 A CB -1.313 17.685 19.000 -0.003 0.000 0.815 69 A HN 0.512 nan 8.150 nan 0.000 0.443 70 G N -0.405 108.397 108.800 0.004 0.000 2.404 70 G HA2 0.021 3.981 3.960 0.001 0.000 0.215 70 G HA3 0.021 3.981 3.960 0.001 0.000 0.215 70 G C 1.756 176.669 174.900 0.020 0.000 1.174 70 G CA 1.370 46.477 45.100 0.011 0.000 0.780 70 G HN 0.767 nan 8.290 nan 0.000 0.537 71 A N 0.635 123.463 122.820 0.013 0.000 1.933 71 A HA -0.026 4.294 4.320 0.001 0.000 0.218 71 A C 2.207 179.806 177.584 0.025 0.000 1.175 71 A CA 2.169 54.216 52.037 0.017 0.000 0.628 71 A CB -0.413 18.588 19.000 0.002 0.000 0.814 71 A HN 0.416 nan 8.150 nan 0.000 0.444 72 K N -0.355 120.056 120.400 0.018 0.000 2.026 72 K HA -0.104 4.216 4.320 0.001 0.000 0.208 72 K C 2.236 178.855 176.600 0.031 0.000 1.048 72 K CA 1.596 57.895 56.287 0.019 0.000 0.929 72 K CB -0.213 32.292 32.500 0.010 0.000 0.713 72 K HN 0.396 nan 8.250 nan 0.000 0.439 73 S N 0.047 115.764 115.700 0.028 0.000 2.382 73 S HA -0.107 4.363 4.470 0.001 0.000 0.228 73 S C 1.815 176.448 174.600 0.054 0.000 1.027 73 S CA 1.720 59.938 58.200 0.029 0.000 0.991 73 S CB -0.279 62.932 63.200 0.018 0.000 0.823 73 S HN 0.454 nan 8.310 nan 0.000 0.469 74 T N 1.836 116.440 114.554 0.083 0.000 2.737 74 T HA -0.043 4.308 4.350 0.001 0.000 0.265 74 T C 1.926 176.790 174.700 0.273 0.000 1.038 74 T CA 1.182 63.384 62.100 0.171 0.000 1.144 74 T CB -0.369 68.597 68.868 0.163 0.000 0.866 74 T HN 0.187 nan 8.240 nan 0.000 0.434 75 V N 1.310 121.321 119.914 0.162 0.000 2.343 75 V HA -0.157 3.963 4.120 0.001 0.000 0.247 75 V C 2.453 178.633 176.094 0.144 0.000 1.051 75 V CA 1.687 64.075 62.300 0.146 0.000 1.036 75 V CB -0.560 31.299 31.823 0.059 0.000 0.654 75 V HN 0.504 nan 8.190 nan 0.000 0.451 76 E N -0.285 119.968 120.200 0.089 0.000 2.106 76 E HA -0.161 4.190 4.350 0.001 0.000 0.192 76 E C 2.309 178.930 176.600 0.037 0.000 0.984 76 E CA 1.645 58.077 56.400 0.053 0.000 0.806 76 E CB -0.224 29.492 29.700 0.026 0.000 0.750 76 E HN 0.579 nan 8.360 nan 0.000 0.458 77 T N 0.410 114.976 114.554 0.021 0.000 2.652 77 T HA -0.177 4.174 4.350 0.001 0.000 0.267 77 T C 1.433 176.044 174.700 -0.149 0.000 1.039 77 T CA 1.299 63.344 62.100 -0.091 0.000 1.153 77 T CB -0.377 68.388 68.868 -0.171 0.000 0.863 77 T HN 0.107 nan 8.240 nan 0.000 0.428 78 F N 0.614 120.558 119.950 -0.010 0.000 2.146 78 F HA 0.125 4.652 4.527 0.001 0.000 0.298 78 F C 2.245 178.038 175.800 -0.011 0.000 1.096 78 F CA 0.668 58.662 58.000 -0.011 0.000 1.275 78 F CB -0.433 38.561 39.000 -0.010 0.000 1.008 78 F HN 0.098 nan 8.300 nan 0.000 0.480 79 I N -0.345 120.324 120.570 0.165 0.000 2.315 79 I HA -0.270 3.901 4.170 0.001 0.000 0.248 79 I C 2.395 178.536 176.117 0.040 0.000 1.117 79 I CA 1.578 62.931 61.300 0.088 0.000 1.404 79 I CB -0.476 37.562 38.000 0.064 0.000 1.071 79 I HN 0.172 nan 8.210 nan 0.000 0.419 80 S N -0.107 115.604 115.700 0.017 0.000 2.481 80 S HA -0.102 4.369 4.470 0.001 0.000 0.231 80 S C 1.993 176.581 174.600 -0.021 0.000 0.996 80 S CA 0.781 58.977 58.200 -0.008 0.000 0.942 80 S CB -0.510 62.679 63.200 -0.019 0.000 0.768 80 S HN 0.526 nan 8.310 nan 0.000 0.520 81 S N 1.451 117.135 115.700 -0.027 0.000 2.474 81 S HA 0.106 4.576 4.470 0.001 0.000 0.235 81 S C 1.644 176.236 174.600 -0.013 0.000 0.997 81 S CA 0.617 58.795 58.200 -0.037 0.000 0.949 81 S CB -0.683 62.479 63.200 -0.062 0.000 0.766 81 S HN 0.535 nan 8.310 nan 0.000 0.517 82 M N 2.327 121.929 119.600 0.003 0.000 2.556 82 M HA 0.086 4.566 4.480 0.001 0.000 0.245 82 M C 0.880 177.176 176.300 -0.007 0.000 1.128 82 M CA 0.329 55.632 55.300 0.004 0.000 1.069 82 M CB -0.093 32.517 32.600 0.016 0.000 1.469 82 M HN 0.483 nan 8.290 nan 0.000 0.494 83 T N -0.722 113.824 114.554 -0.012 0.000 2.868 83 T HA 0.530 4.880 4.350 0.001 0.000 0.292 83 T C 0.474 175.160 174.700 -0.023 0.000 1.028 83 T CA -0.864 61.226 62.100 -0.018 0.000 1.059 83 T CB 1.085 69.942 68.868 -0.018 0.000 0.991 83 T HN 0.267 nan 8.240 nan 0.000 0.531 84 A N 2.892 125.695 122.820 -0.028 0.000 2.591 84 A HA 0.384 4.704 4.320 0.001 0.000 0.244 84 A C 1.173 178.738 177.584 -0.033 0.000 1.031 84 A CA 0.155 52.172 52.037 -0.033 0.000 0.767 84 A CB -1.078 17.897 19.000 -0.040 0.000 0.942 84 A HN 1.209 nan 8.150 nan 0.000 0.514 85 T N 0.499 115.033 114.554 -0.033 0.000 2.868 85 T HA 0.484 4.835 4.350 0.001 0.000 0.292 85 T C 1.441 176.121 174.700 -0.033 0.000 1.028 85 T CA -0.135 61.946 62.100 -0.031 0.000 1.059 85 T CB 1.275 70.126 68.868 -0.029 0.000 0.991 85 T HN 1.330 nan 8.240 nan 0.000 0.531 86 A N 1.537 124.339 122.820 -0.031 0.000 2.032 86 A HA -0.141 4.179 4.320 0.001 0.000 0.221 86 A C 2.022 179.588 177.584 -0.031 0.000 1.165 86 A CA 1.748 53.767 52.037 -0.030 0.000 0.645 86 A CB -0.813 18.171 19.000 -0.027 0.000 0.807 86 A HN 1.000 nan 8.150 nan 0.000 0.453 87 D N -0.265 120.116 120.400 -0.031 0.000 2.349 87 D HA -0.032 4.608 4.640 0.001 0.000 0.215 87 D C 1.247 177.525 176.300 -0.037 0.000 1.016 87 D CA 1.242 55.223 54.000 -0.031 0.000 0.870 87 D CB -0.350 40.433 40.800 -0.027 0.000 0.917 87 D HN 0.564 nan 8.370 nan 0.000 0.524 88 V N -2.126 117.763 119.914 -0.042 0.000 3.578 88 V HA 0.324 4.444 4.120 0.001 0.000 0.290 88 V C 0.877 176.933 176.094 -0.063 0.000 1.376 88 V CA -0.404 61.865 62.300 -0.052 0.000 1.083 88 V CB -0.640 31.153 31.823 -0.050 0.000 0.911 88 V HN -0.047 nan 8.190 nan 0.000 0.433 89 L N 2.890 124.079 121.223 -0.057 0.000 2.536 89 L HA 0.679 5.019 4.340 0.001 0.000 0.242 89 L C 0.836 177.666 176.870 -0.067 0.000 1.280 89 L CA 0.097 54.899 54.840 -0.064 0.000 1.221 89 L CB -0.013 42.016 42.059 -0.050 0.000 1.449 89 L HN 0.350 nan 8.230 nan 0.000 0.405 90 A N 2.229 124.998 122.820 -0.085 0.000 2.301 90 A HA 0.556 4.876 4.320 0.001 0.000 0.298 90 A C -0.105 177.417 177.584 -0.103 0.000 1.185 90 A CA -0.471 51.517 52.037 -0.083 0.000 0.830 90 A CB 0.626 19.574 19.000 -0.086 0.000 1.112 90 A HN 0.536 nan 8.150 nan 0.000 0.508 91 M N 3.561 123.122 119.600 -0.066 0.000 2.852 91 M HA 0.433 4.913 4.480 0.001 0.000 0.321 91 M C 0.393 176.680 176.300 -0.022 0.000 1.337 91 M CA 0.348 55.620 55.300 -0.047 0.000 1.406 91 M CB 0.001 32.595 32.600 -0.009 0.000 1.152 91 M HN 0.809 nan 8.290 nan 0.000 0.508 92 A N 3.258 126.032 122.820 -0.077 0.000 2.366 92 A HA 0.607 4.928 4.320 0.001 0.000 0.249 92 A C -0.219 177.496 177.584 0.218 0.000 1.084 92 A CA -0.306 51.725 52.037 -0.010 0.000 0.794 92 A CB 0.460 19.357 19.000 -0.172 0.000 1.034 92 A HN 0.645 nan 8.150 nan 0.000 0.491 93 K N 0.794 121.332 120.400 0.229 0.000 2.695 93 K HA 0.423 4.744 4.320 0.001 0.000 0.255 93 K C -1.771 174.922 176.600 0.156 0.000 1.016 93 K CA -0.213 56.214 56.287 0.232 0.000 0.928 93 K CB 1.568 34.140 32.500 0.119 0.000 1.235 93 K HN 0.673 nan 8.250 nan 0.000 0.467 94 V N 3.457 123.467 119.914 0.161 0.000 2.481 94 V HA 0.476 4.596 4.120 0.001 0.000 0.286 94 V C -0.707 175.374 176.094 -0.023 0.000 1.042 94 V CA -0.277 62.069 62.300 0.077 0.000 0.928 94 V CB 1.491 33.385 31.823 0.118 0.000 0.986 94 V HN 0.815 nan 8.190 nan 0.000 0.462 95 E N 4.348 124.534 120.200 -0.024 0.000 2.156 95 E HA 0.545 4.895 4.350 0.001 0.000 0.279 95 E C -1.314 175.244 176.600 -0.070 0.000 0.965 95 E CA -0.474 55.891 56.400 -0.058 0.000 0.789 95 E CB 2.025 31.702 29.700 -0.039 0.000 1.098 95 E HN 0.591 nan 8.360 nan 0.000 0.397 96 V N 3.537 123.382 119.914 -0.115 0.000 2.495 96 V HA 0.218 4.338 4.120 0.001 0.000 0.298 96 V C 0.064 176.071 176.094 -0.146 0.000 1.031 96 V CA -1.009 61.217 62.300 -0.123 0.000 0.871 96 V CB 1.682 33.410 31.823 -0.159 0.000 0.988 96 V HN 0.651 nan 8.190 nan 0.000 0.432 97 N N 3.583 122.216 118.700 -0.113 0.000 2.469 97 N HA 0.276 5.016 4.740 0.001 0.000 0.239 97 N C 0.787 176.203 175.510 -0.156 0.000 1.053 97 N CA -0.331 52.652 53.050 -0.111 0.000 0.937 97 N CB 1.029 39.479 38.487 -0.061 0.000 1.163 97 N HN 0.682 nan 8.380 nan 0.000 0.509 98 L N 2.829 123.896 121.223 -0.261 0.000 2.275 98 L HA -0.082 4.259 4.340 0.001 0.000 0.215 98 L C 2.390 179.157 176.870 -0.172 0.000 1.119 98 L CA 0.678 55.251 54.840 -0.445 0.000 0.790 98 L CB -0.233 41.292 42.059 -0.890 0.000 0.919 98 L HN 0.549 nan 8.230 nan 0.000 0.443 99 A N 0.049 122.823 122.820 -0.077 0.000 2.121 99 A HA 0.001 4.321 4.320 0.001 0.000 0.218 99 A C 2.396 179.992 177.584 0.019 0.000 1.154 99 A CA 1.404 53.443 52.037 0.004 0.000 0.679 99 A CB -0.376 18.627 19.000 0.005 0.000 0.795 99 A HN 0.387 nan 8.150 nan 0.000 0.458 100 A N -0.440 122.380 122.820 -0.000 0.000 2.081 100 A HA 0.354 4.674 4.320 0.001 0.000 0.214 100 A C 0.828 178.442 177.584 0.050 0.000 1.158 100 A CA 0.014 52.063 52.037 0.020 0.000 0.724 100 A CB -0.221 18.781 19.000 0.003 0.000 0.826 100 A HN 0.438 nan 8.150 nan 0.000 0.463 101 I N 1.685 122.297 120.570 0.070 0.000 2.352 101 I HA 0.223 4.393 4.170 0.001 0.000 0.290 101 I C -2.174 174.058 176.117 0.192 0.000 1.036 101 I CA -1.992 59.392 61.300 0.140 0.000 1.336 101 I CB 0.828 38.957 38.000 0.214 0.000 1.407 101 I HN 0.043 nan 8.210 nan 0.000 0.497 102 P HA 0.016 nan 4.420 nan 0.000 0.280 102 P C 0.660 178.183 177.300 0.372 0.000 1.278 102 P CA -0.499 62.728 63.100 0.213 0.000 0.787 102 P CB 0.627 32.401 31.700 0.123 0.000 1.163 103 L N 0.256 121.604 121.223 0.208 0.000 1.948 103 L HA 0.087 4.427 4.340 0.001 0.000 0.212 103 L C 1.563 178.361 176.870 -0.121 0.000 1.074 103 L CA 2.465 57.300 54.840 -0.009 0.000 0.753 103 L CB -1.549 40.462 42.059 -0.081 0.000 0.888 103 L HN 0.485 nan 8.230 nan 0.000 0.432 104 G N 0.624 109.395 108.800 -0.048 0.000 4.420 104 G HA2 0.252 4.213 3.960 0.001 0.000 0.299 104 G HA3 0.252 4.213 3.960 0.001 0.000 0.299 104 G C -0.279 174.619 174.900 -0.004 0.000 1.343 104 G CA -0.367 44.700 45.100 -0.055 0.000 1.272 104 G HN 0.005 nan 8.290 nan 0.000 0.610 105 K N 0.338 120.775 120.400 0.061 0.000 2.375 105 K HA 0.316 4.637 4.320 0.001 0.000 0.249 105 K C -0.674 175.989 176.600 0.105 0.000 0.942 105 K CA -0.778 55.550 56.287 0.068 0.000 0.806 105 K CB 2.335 34.887 32.500 0.087 0.000 1.227 105 K HN 0.229 nan 8.250 nan 0.000 0.430 106 N N 0.005 118.743 118.700 0.065 0.000 2.456 106 N HA 0.378 5.118 4.740 0.001 0.000 0.288 106 N C -1.158 174.399 175.510 0.078 0.000 1.059 106 N CA -0.544 52.557 53.050 0.086 0.000 0.946 106 N CB 1.863 40.366 38.487 0.026 0.000 1.150 106 N HN 0.071 nan 8.380 nan 0.000 0.479 107 V N 2.862 122.837 119.914 0.102 0.000 2.604 107 V HA 0.487 4.607 4.120 0.001 0.000 0.305 107 V C -1.002 175.154 176.094 0.104 0.000 1.043 107 V CA -0.539 61.813 62.300 0.086 0.000 0.888 107 V CB 1.879 33.751 31.823 0.082 0.000 0.995 107 V HN 0.312 nan 8.190 nan 0.000 0.429 108 V N 6.764 126.744 119.914 0.111 0.000 2.409 108 V HA 0.667 4.787 4.120 0.001 0.000 0.291 108 V C -0.328 175.844 176.094 0.129 0.000 1.020 108 V CA -0.545 61.864 62.300 0.183 0.000 0.848 108 V CB 1.583 33.534 31.823 0.214 0.000 0.990 108 V HN 0.805 nan 8.190 nan 0.000 0.430 109 V N 1.599 121.586 119.914 0.122 0.000 2.876 109 V HA 0.655 4.776 4.120 0.001 0.000 0.312 109 V C -0.450 175.705 176.094 0.102 0.000 1.085 109 V CA -1.119 61.232 62.300 0.085 0.000 0.945 109 V CB 1.895 33.747 31.823 0.049 0.000 1.017 109 V HN 0.792 nan 8.190 nan 0.000 0.428 110 K N 2.484 122.941 120.400 0.094 0.000 2.249 110 K HA 0.414 4.735 4.320 0.001 0.000 0.280 110 K C -1.562 175.145 176.600 0.179 0.000 1.033 110 K CA -0.379 55.969 56.287 0.102 0.000 0.946 110 K CB 0.979 33.512 32.500 0.055 0.000 1.005 110 K HN 0.914 nan 8.250 nan 0.000 0.469 111 W N 5.020 126.296 121.300 -0.039 0.000 3.036 111 W HA 0.159 4.818 4.660 -0.001 0.000 0.337 111 W C -1.019 175.474 176.519 -0.045 0.000 1.055 111 W CA -0.259 57.060 57.345 -0.043 0.000 1.248 111 W CB 0.854 30.283 29.460 -0.052 0.000 1.335 111 W HN 0.820 nan 8.180 nan 0.000 0.446 112 Q N 4.645 124.057 119.800 -0.646 0.000 2.453 112 Q HA -0.231 4.109 4.340 0.001 0.000 0.294 112 Q C 1.346 177.127 176.000 -0.365 0.000 1.295 112 Q CA 1.774 57.180 55.803 -0.663 0.000 0.853 112 Q CB -1.358 26.672 28.738 -1.179 0.000 1.193 112 Q HN 1.470 nan 8.270 nan 0.000 0.461 113 G N -0.841 107.840 108.800 -0.200 0.000 2.245 113 G HA2 -0.361 3.600 3.960 0.001 0.000 0.264 113 G HA3 -0.361 3.600 3.960 0.001 0.000 0.264 113 G C 0.072 174.924 174.900 -0.081 0.000 0.985 113 G CA 0.903 45.932 45.100 -0.119 0.000 0.625 113 G HN 0.328 nan 8.290 nan 0.000 0.536 114 K N 1.600 121.954 120.400 -0.075 0.000 2.123 114 K HA 0.584 4.904 4.320 0.001 0.000 0.259 114 K C -2.452 174.168 176.600 0.033 0.000 0.960 114 K CA -2.022 54.252 56.287 -0.021 0.000 0.872 114 K CB 1.948 34.452 32.500 0.007 0.000 1.079 114 K HN 0.055 nan 8.250 nan 0.000 0.440 115 P HA 0.087 nan 4.420 nan 0.000 0.281 115 P C -0.828 176.419 177.300 -0.089 0.000 1.252 115 P CA -0.374 62.716 63.100 -0.018 0.000 0.778 115 P CB 0.941 32.617 31.700 -0.041 0.000 0.895 116 V N 5.696 125.625 119.914 0.025 0.000 2.370 116 V HA 0.309 4.430 4.120 0.001 0.000 0.283 116 V C 0.237 176.426 176.094 0.159 0.000 1.023 116 V CA -0.536 61.755 62.300 -0.015 0.000 0.857 116 V CB 0.493 32.296 31.823 -0.033 0.000 0.985 116 V HN 0.444 nan 8.190 nan 0.000 0.443 117 F N 5.492 125.371 119.950 -0.117 0.000 2.410 117 F HA 0.540 5.067 4.527 -0.000 0.000 0.348 117 F C 0.242 176.004 175.800 -0.064 0.000 1.106 117 F CA -0.642 57.301 58.000 -0.094 0.000 1.163 117 F CB 1.163 40.006 39.000 -0.262 0.000 1.129 117 F HN 0.288 nan 8.300 nan 0.000 0.516 118 I N 4.434 125.120 120.570 0.194 0.000 2.468 118 I HA 0.324 4.494 4.170 0.001 0.000 0.285 118 I C -0.470 175.805 176.117 0.264 0.000 1.039 118 I CA -0.582 60.819 61.300 0.169 0.000 1.074 118 I CB 2.160 40.208 38.000 0.080 0.000 1.228 118 I HN 0.542 nan 8.210 nan 0.000 0.436 119 R N 4.912 125.613 120.500 0.336 0.000 2.445 119 R HA 0.334 4.675 4.340 0.001 0.000 0.308 119 R C -0.466 176.069 176.300 0.392 0.000 0.961 119 R CA -0.618 55.690 56.100 0.346 0.000 0.862 119 R CB 1.117 31.632 30.300 0.358 0.000 1.144 119 R HN 0.645 nan 8.270 nan 0.000 0.447 120 H N 5.455 124.651 119.070 0.210 0.000 3.004 120 H HA 0.136 4.693 4.556 0.001 0.000 0.267 120 H C -0.432 174.814 175.328 -0.137 0.000 1.165 120 H CA -0.340 55.635 56.048 -0.122 0.000 1.450 120 H CB 0.362 30.091 29.762 -0.055 0.000 1.488 120 H HN 0.345 nan 8.280 nan 0.000 0.478 121 R N 2.623 123.029 120.500 -0.157 0.000 2.490 121 R HA 0.074 4.414 4.340 0.001 0.000 0.278 121 R C 0.465 176.601 176.300 -0.274 0.000 1.069 121 R CA -0.298 55.716 56.100 -0.144 0.000 1.080 121 R CB 0.994 31.269 30.300 -0.041 0.000 1.030 121 R HN 0.637 nan 8.270 nan 0.000 0.491 122 T N -0.309 114.135 114.554 -0.184 0.000 2.868 122 T HA 0.144 4.495 4.350 0.001 0.000 0.292 122 T C -1.804 172.830 174.700 -0.109 0.000 1.028 122 T CA -1.708 60.295 62.100 -0.163 0.000 1.059 122 T CB 1.208 70.030 68.868 -0.077 0.000 0.991 122 T HN 0.252 nan 8.240 nan 0.000 0.531 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.519 178.744 177.300 -0.124 0.000 1.153 123 P CA 1.277 64.298 63.100 -0.131 0.000 0.858 123 P CB -0.068 31.532 31.700 -0.166 0.000 0.789 124 H N -0.558 118.478 119.070 -0.056 0.000 2.389 124 H HA -0.060 4.496 4.556 0.000 0.000 0.299 124 H C 1.884 177.196 175.328 -0.026 0.000 1.081 124 H CA 1.328 57.353 56.048 -0.038 0.000 1.345 124 H CB -0.145 29.594 29.762 -0.040 0.000 1.393 124 H HN 0.302 nan 8.280 nan 0.000 0.520 125 E N 0.295 120.544 120.200 0.083 0.000 2.072 125 E HA -0.087 4.263 4.350 0.001 0.000 0.191 125 E C 2.370 178.997 176.600 0.045 0.000 0.985 125 E CA 0.579 57.011 56.400 0.053 0.000 0.801 125 E CB 0.068 29.783 29.700 0.025 0.000 0.750 125 E HN 0.389 nan 8.360 nan 0.000 0.452 126 I N 1.072 121.649 120.570 0.011 0.000 2.264 126 I HA -0.334 3.837 4.170 0.001 0.000 0.248 126 I C 2.726 178.852 176.117 0.015 0.000 1.111 126 I CA 1.296 62.600 61.300 0.008 0.000 1.382 126 I CB -0.305 37.677 38.000 -0.029 0.000 1.060 126 I HN 0.192 nan 8.210 nan 0.000 0.418 127 Q N 1.169 120.972 119.800 0.004 0.000 2.083 127 Q HA -0.251 4.089 4.340 0.001 0.000 0.198 127 Q C 2.173 178.198 176.000 0.042 0.000 0.969 127 Q CA 1.569 57.379 55.803 0.011 0.000 0.838 127 Q CB -0.027 28.705 28.738 -0.011 0.000 0.900 127 Q HN 0.462 nan 8.270 nan 0.000 0.436 128 E N -0.380 119.857 120.200 0.061 0.000 2.085 128 E HA -0.237 4.113 4.350 0.001 0.000 0.194 128 E C 1.757 178.406 176.600 0.082 0.000 0.994 128 E CA 1.114 57.560 56.400 0.075 0.000 0.801 128 E CB -0.134 29.616 29.700 0.083 0.000 0.743 128 E HN 0.496 nan 8.360 nan 0.000 0.453 129 A N 1.594 124.464 122.820 0.083 0.000 1.873 129 A HA -0.202 4.118 4.320 0.001 0.000 0.215 129 A C 1.702 179.331 177.584 0.074 0.000 1.186 129 A CA 1.718 53.810 52.037 0.092 0.000 0.616 129 A CB -0.643 18.417 19.000 0.100 0.000 0.823 129 A HN 0.495 nan 8.150 nan 0.000 0.442 130 N N -0.994 117.740 118.700 0.057 0.000 2.314 130 N HA 0.102 4.842 4.740 0.001 0.000 0.200 130 N C 0.107 175.641 175.510 0.040 0.000 1.135 130 N CA 0.792 53.870 53.050 0.046 0.000 0.835 130 N CB 0.198 38.707 38.487 0.036 0.000 0.989 130 N HN 0.096 nan 8.380 nan 0.000 0.478 131 S N -0.221 115.506 115.700 0.046 0.000 2.624 131 S HA 0.278 4.748 4.470 0.001 0.000 0.246 131 S C -0.399 174.230 174.600 0.048 0.000 1.072 131 S CA -0.616 57.608 58.200 0.041 0.000 1.045 131 S CB 0.377 63.600 63.200 0.039 0.000 0.851 131 S HN 0.101 nan 8.310 nan 0.000 0.480 132 V N 1.818 121.763 119.914 0.052 0.000 2.459 132 V HA 0.369 4.490 4.120 0.001 0.000 0.295 132 V C -0.321 175.799 176.094 0.044 0.000 1.029 132 V CA -1.035 61.298 62.300 0.056 0.000 0.874 132 V CB 1.858 33.722 31.823 0.069 0.000 0.985 132 V HN 0.222 nan 8.190 nan 0.000 0.438 133 D N 3.587 124.011 120.400 0.040 0.000 2.304 133 D HA 0.231 4.871 4.640 0.001 0.000 0.250 133 D C 1.132 177.449 176.300 0.028 0.000 1.107 133 D CA -0.345 53.674 54.000 0.031 0.000 0.885 133 D CB 1.136 41.953 40.800 0.028 0.000 1.192 133 D HN 0.356 nan 8.370 nan 0.000 0.436 134 M N 1.964 121.578 119.600 0.024 0.000 2.267 134 M HA -0.148 4.332 4.480 0.001 0.000 0.263 134 M C 1.975 178.285 176.300 0.015 0.000 1.063 134 M CA 0.921 56.233 55.300 0.020 0.000 1.090 134 M CB -1.351 31.259 32.600 0.018 0.000 1.392 134 M HN 0.540 nan 8.290 nan 0.000 0.422 135 S N 0.288 115.997 115.700 0.016 0.000 2.469 135 S HA 0.019 4.489 4.470 0.001 0.000 0.238 135 S C 1.764 176.372 174.600 0.013 0.000 0.998 135 S CA 0.937 59.146 58.200 0.014 0.000 0.957 135 S CB -0.446 62.763 63.200 0.015 0.000 0.764 135 S HN 0.462 nan 8.310 nan 0.000 0.514 136 A N 0.514 123.344 122.820 0.016 0.000 2.275 136 A HA 0.580 4.900 4.320 0.001 0.000 0.212 136 A C 0.480 178.058 177.584 -0.009 0.000 1.201 136 A CA -0.298 51.748 52.037 0.015 0.000 0.843 136 A CB -0.135 18.886 19.000 0.035 0.000 0.873 136 A HN 0.535 nan 8.150 nan 0.000 0.492 137 L N 0.296 121.515 121.223 -0.008 0.000 2.349 137 L HA 0.287 4.627 4.340 0.001 0.000 0.278 137 L C 1.243 178.104 176.870 -0.015 0.000 0.996 137 L CA -0.698 54.130 54.840 -0.020 0.000 0.825 137 L CB 1.877 43.934 42.059 -0.003 0.000 1.243 137 L HN 0.383 nan 8.230 nan 0.000 0.412 138 K N -0.138 120.246 120.400 -0.026 0.000 2.365 138 K HA -0.037 4.283 4.320 0.001 0.000 0.199 138 K C -0.141 176.457 176.600 -0.004 0.000 1.045 138 K CA 0.821 57.098 56.287 -0.017 0.000 0.962 138 K CB 0.256 32.740 32.500 -0.027 0.000 0.759 138 K HN 0.439 nan 8.250 nan 0.000 0.469 139 D N 1.775 122.176 120.400 0.001 0.000 2.378 139 D HA 0.276 4.916 4.640 0.001 0.000 0.265 139 D C -2.815 173.497 176.300 0.019 0.000 1.229 139 D CA -2.552 51.456 54.000 0.015 0.000 0.914 139 D CB 1.464 42.280 40.800 0.026 0.000 1.140 139 D HN -0.065 nan 8.370 nan 0.000 0.516 140 P HA 0.218 nan 4.420 nan 0.000 0.275 140 P C -0.943 176.372 177.300 0.024 0.000 1.276 140 P CA -0.061 63.051 63.100 0.019 0.000 0.782 140 P CB 0.616 32.325 31.700 0.015 0.000 0.851 141 Q N 1.020 120.839 119.800 0.031 0.000 2.315 141 Q HA 0.364 4.704 4.340 0.001 0.000 0.273 141 Q C -0.085 175.940 176.000 0.041 0.000 1.053 141 Q CA -0.786 55.039 55.803 0.036 0.000 0.817 141 Q CB 2.426 31.189 28.738 0.041 0.000 1.326 141 Q HN 0.406 nan 8.270 nan 0.000 0.423 142 T N -2.023 112.555 114.554 0.040 0.000 2.868 142 T HA 0.042 4.392 4.350 0.001 0.000 0.292 142 T C 0.710 175.443 174.700 0.055 0.000 1.028 142 T CA -0.219 61.908 62.100 0.044 0.000 1.059 142 T CB 0.849 69.740 68.868 0.037 0.000 0.991 142 T HN 0.651 nan 8.240 nan 0.000 0.531 143 D N 1.007 121.445 120.400 0.062 0.000 2.218 143 D HA -0.034 4.607 4.640 0.001 0.000 0.204 143 D C 2.082 178.428 176.300 0.077 0.000 0.976 143 D CA 1.375 55.421 54.000 0.076 0.000 0.853 143 D CB -0.397 40.449 40.800 0.077 0.000 0.939 143 D HN 0.722 nan 8.370 nan 0.000 0.481 144 A N -0.166 122.691 122.820 0.062 0.000 2.021 144 A HA -0.048 4.272 4.320 0.001 0.000 0.216 144 A C 1.801 179.418 177.584 0.055 0.000 1.163 144 A CA 0.818 52.891 52.037 0.060 0.000 0.676 144 A CB -0.129 18.898 19.000 0.045 0.000 0.818 144 A HN 0.103 nan 8.150 nan 0.000 0.453 145 D N -0.298 120.131 120.400 0.048 0.000 2.309 145 D HA -0.071 4.569 4.640 0.001 0.000 0.212 145 D C 1.851 178.180 176.300 0.048 0.000 0.968 145 D CA 0.910 54.934 54.000 0.040 0.000 0.882 145 D CB 0.016 40.837 40.800 0.035 0.000 0.918 145 D HN 0.497 nan 8.370 nan 0.000 0.503 146 R N -0.541 120.001 120.500 0.070 0.000 2.369 146 R HA 0.138 4.479 4.340 0.001 0.000 0.210 146 R C 0.457 176.841 176.300 0.139 0.000 0.881 146 R CA 0.081 56.234 56.100 0.088 0.000 1.031 146 R CB 1.506 31.857 30.300 0.086 0.000 1.184 146 R HN 0.016 nan 8.270 nan 0.000 0.581 147 V N -1.676 118.329 119.914 0.152 0.000 2.876 147 V HA 0.415 4.536 4.120 0.001 0.000 0.312 147 V C 0.130 176.347 176.094 0.205 0.000 1.085 147 V CA -0.979 61.460 62.300 0.232 0.000 0.945 147 V CB 2.673 34.637 31.823 0.234 0.000 1.017 147 V HN -0.033 nan 8.190 nan 0.000 0.428 148 K N 0.882 121.457 120.400 0.292 0.000 2.202 148 K HA 0.185 4.505 4.320 0.001 0.000 0.201 148 K C 0.038 176.771 176.600 0.220 0.000 1.051 148 K CA 0.777 57.205 56.287 0.234 0.000 0.977 148 K CB 0.235 32.905 32.500 0.284 0.000 0.792 148 K HN 0.838 nan 8.250 nan 0.000 0.469 149 D N 0.540 121.121 120.400 0.302 0.000 2.481 149 D HA 0.118 4.758 4.640 0.001 0.000 0.246 149 D C -2.061 174.339 176.300 0.166 0.000 1.109 149 D CA -2.480 51.617 54.000 0.162 0.000 0.845 149 D CB 1.843 42.682 40.800 0.064 0.000 1.160 149 D HN -0.182 nan 8.370 nan 0.000 0.534 150 P HA -0.165 nan 4.420 nan 0.000 0.223 150 P C 1.083 178.369 177.300 -0.024 0.000 1.144 150 P CA 0.855 63.980 63.100 0.041 0.000 0.783 150 P CB 0.537 32.241 31.700 0.007 0.000 0.771 151 Q N -1.475 118.246 119.800 -0.131 0.000 2.269 151 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 151 Q C -0.018 175.714 176.000 -0.447 0.000 0.946 151 Q CA 0.571 56.145 55.803 -0.382 0.000 0.877 151 Q CB 0.066 28.430 28.738 -0.622 0.000 0.963 151 Q HN 0.289 nan 8.270 nan 0.000 0.472 152 W N 1.265 122.675 121.300 0.184 0.000 2.338 152 W HA 0.333 4.994 4.660 0.002 0.000 0.315 152 W C -1.059 175.558 176.519 0.163 0.000 1.005 152 W CA -1.101 56.361 57.345 0.195 0.000 1.380 152 W CB 0.848 30.468 29.460 0.267 0.000 1.235 152 W HN -0.024 nan 8.180 nan 0.000 0.409 153 L N 5.897 127.327 121.223 0.344 0.000 2.278 153 L HA 0.544 4.884 4.340 0.001 0.000 0.287 153 L C -0.665 176.295 176.870 0.151 0.000 1.072 153 L CA -0.436 54.547 54.840 0.239 0.000 0.819 153 L CB -0.023 42.184 42.059 0.247 0.000 1.176 153 L HN 0.340 nan 8.230 nan 0.000 0.435 154 I N 7.648 128.227 120.570 0.016 0.000 2.439 154 I HA 0.428 4.599 4.170 0.001 0.000 0.283 154 I C -0.364 175.665 176.117 -0.148 0.000 1.023 154 I CA -0.305 60.879 61.300 -0.193 0.000 1.100 154 I CB 1.117 38.684 38.000 -0.721 0.000 1.238 154 I HN 0.697 nan 8.210 nan 0.000 0.445 155 M N 5.124 124.645 119.600 -0.131 0.000 2.569 155 M HA 0.567 5.047 4.480 0.001 0.000 0.279 155 M C -1.578 174.579 176.300 -0.238 0.000 1.253 155 M CA -0.997 54.206 55.300 -0.160 0.000 0.867 155 M CB 2.388 34.881 32.600 -0.178 0.000 1.727 155 M HN 0.178 nan 8.290 nan 0.000 0.467 156 L N 1.985 123.059 121.223 -0.248 0.000 2.433 156 L HA 0.309 4.649 4.340 0.001 0.000 0.275 156 L C 1.062 177.585 176.870 -0.578 0.000 1.128 156 L CA -0.086 54.574 54.840 -0.301 0.000 0.875 156 L CB 0.619 42.587 42.059 -0.153 0.000 1.171 156 L HN 1.078 nan 8.230 nan 0.000 0.463 157 G N 5.841 114.050 108.800 -0.985 0.000 3.455 157 G HA2 0.246 4.206 3.960 0.001 0.000 0.250 157 G HA3 0.246 4.206 3.960 0.001 0.000 0.250 157 G C 0.197 174.622 174.900 -0.793 0.000 1.071 157 G CA -0.254 43.837 45.100 -1.682 0.000 1.812 157 G HN 0.338 nan 8.290 nan 0.000 0.643 158 I N 1.005 121.286 120.570 -0.481 0.000 2.382 158 I HA 0.179 4.349 4.170 0.001 0.000 0.285 158 I C 0.645 176.640 176.117 -0.202 0.000 1.007 158 I CA -1.752 59.392 61.300 -0.259 0.000 1.142 158 I CB 0.681 38.583 38.000 -0.164 0.000 1.289 158 I HN 0.050 nan 8.210 nan 0.000 0.453 159 C N 6.239 125.467 119.300 -0.120 0.000 2.596 159 C HA 0.069 4.529 4.460 0.001 0.000 0.414 159 C C 2.066 177.099 174.990 0.071 0.000 1.396 159 C CA 0.541 59.569 59.018 0.016 0.000 1.698 159 C CB -0.269 27.548 27.740 0.129 0.000 2.572 159 C HN 0.967 nan 8.230 nan 0.000 0.604 160 T N 1.895 116.535 114.554 0.145 0.000 3.113 160 T HA -0.031 4.320 4.350 0.001 0.000 0.256 160 T C 1.462 176.250 174.700 0.147 0.000 1.131 160 T CA 1.322 63.488 62.100 0.109 0.000 1.074 160 T CB -0.512 68.423 68.868 0.111 0.000 0.944 160 T HN 0.940 nan 8.240 nan 0.000 0.516 161 H N 1.347 120.459 119.070 0.069 0.000 2.368 161 H HA 0.179 4.736 4.556 0.001 0.000 0.303 161 H C 0.982 176.321 175.328 0.018 0.000 1.043 161 H CA 1.263 57.331 56.048 0.034 0.000 1.238 161 H CB -0.022 29.769 29.762 0.048 0.000 1.417 161 H HN 0.305 nan 8.280 nan 0.000 0.548 162 L N -0.439 120.713 121.223 -0.117 0.000 3.333 162 L HA 0.248 4.588 4.340 0.001 0.000 0.299 162 L C 0.883 177.728 176.870 -0.041 0.000 1.256 162 L CA 0.473 55.200 54.840 -0.189 0.000 1.037 162 L CB 1.697 43.553 42.059 -0.339 0.000 1.423 162 L HN 0.796 nan 8.230 nan 0.000 0.605 163 G N -0.393 108.408 108.800 0.002 0.000 2.159 163 G HA2 -0.238 3.723 3.960 0.001 0.000 0.227 163 G HA3 -0.238 3.723 3.960 0.001 0.000 0.227 163 G C 0.357 175.251 174.900 -0.010 0.000 0.986 163 G CA -0.074 45.018 45.100 -0.014 0.000 0.651 163 G HN 0.305 nan 8.290 nan 0.000 0.523 164 c N -0.039 118.572 118.600 0.018 0.000 2.705 164 c HA 0.519 5.089 4.570 0.001 0.000 0.382 164 c C 1.373 175.463 174.090 0.001 0.000 1.322 164 c CA -0.328 56.008 56.329 0.011 0.000 2.290 164 c CB 1.124 43.641 42.510 0.012 0.000 2.650 164 c HN 0.417 nan 8.230 nan 0.000 0.695 165 V N 3.970 123.897 119.914 0.022 0.000 2.364 165 V HA 0.240 4.360 4.120 0.001 0.000 0.272 165 V C -1.985 174.203 176.094 0.156 0.000 1.036 165 V CA -0.992 61.338 62.300 0.050 0.000 0.880 165 V CB 0.860 32.740 31.823 0.094 0.000 0.991 165 V HN 0.777 nan 8.190 nan 0.000 0.460 166 P HA 0.228 nan 4.420 nan 0.000 0.268 166 P C -0.287 177.306 177.300 0.487 0.000 1.205 166 P CA -0.074 63.222 63.100 0.326 0.000 0.771 166 P CB 0.545 32.438 31.700 0.321 0.000 0.858 167 I N 1.768 122.576 120.570 0.397 0.000 2.395 167 I HA 0.249 4.419 4.170 0.001 0.000 0.289 167 I C 1.348 177.638 176.117 0.287 0.000 1.023 167 I CA -0.093 61.398 61.300 0.318 0.000 1.350 167 I CB 0.702 38.850 38.000 0.247 0.000 1.409 167 I HN 0.360 nan 8.210 nan 0.000 0.507 168 G N 3.624 112.483 108.800 0.098 0.000 2.467 168 G HA2 0.224 4.185 3.960 0.001 0.000 0.257 168 G HA3 0.224 4.185 3.960 0.001 0.000 0.257 168 G C 0.035 174.718 174.900 -0.362 0.000 1.227 168 G CA -0.186 44.693 45.100 -0.369 0.000 0.835 168 G HN 0.843 nan 8.290 nan 0.000 0.556 169 E N -1.566 118.274 120.200 -0.600 0.000 2.320 169 E HA -0.120 4.230 4.350 0.001 0.000 0.234 169 E C 0.251 176.745 176.600 -0.176 0.000 1.183 169 E CA 0.424 56.614 56.400 -0.351 0.000 0.713 169 E CB -1.595 27.958 29.700 -0.245 0.000 1.226 169 E HN 1.009 nan 8.360 nan 0.000 0.382 170 A N -0.145 122.606 122.820 -0.114 0.000 2.593 170 A HA 0.933 5.253 4.320 0.001 0.000 0.290 170 A C 0.376 178.021 177.584 0.103 0.000 1.126 170 A CA 0.147 52.181 52.037 -0.005 0.000 0.695 170 A CB 1.763 20.799 19.000 0.060 0.000 1.290 170 A HN 0.990 nan 8.150 nan 0.000 0.414 171 G N -0.194 108.634 108.800 0.047 0.000 2.631 171 G HA2 0.093 4.053 3.960 0.001 0.000 0.504 171 G HA3 0.093 4.053 3.960 0.001 0.000 0.504 171 G C -0.551 174.484 174.900 0.226 0.000 1.306 171 G CA 0.220 45.493 45.100 0.288 0.000 0.897 171 G HN 0.779 nan 8.290 nan 0.000 0.520 172 D N -0.358 120.227 120.400 0.309 0.000 2.340 172 D HA 0.304 4.945 4.640 0.001 0.000 0.217 172 D C 0.889 176.926 176.300 -0.437 0.000 1.081 172 D CA 0.587 54.470 54.000 -0.194 0.000 0.842 172 D CB 0.044 40.546 40.800 -0.497 0.000 0.934 172 D HN 0.253 nan 8.370 nan 0.000 0.511 173 F N -0.714 119.281 119.950 0.076 0.000 2.811 173 F HA 0.299 4.827 4.527 0.000 0.000 0.342 173 F C 1.509 177.355 175.800 0.076 0.000 1.203 173 F CA -0.478 57.564 58.000 0.071 0.000 1.173 173 F CB 0.980 40.043 39.000 0.104 0.000 1.094 173 F HN -0.051 nan 8.300 nan 0.000 0.510 174 G N 0.470 109.357 108.800 0.146 0.000 2.155 174 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 174 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 174 G C 0.797 175.698 174.900 0.003 0.000 0.983 174 G CA 0.348 45.479 45.100 0.051 0.000 0.676 174 G HN 0.770 nan 8.290 nan 0.000 0.528 175 G N -1.549 107.297 108.800 0.076 0.000 2.844 175 G HA2 0.511 4.471 3.960 0.001 0.000 0.204 175 G HA3 0.511 4.471 3.960 0.001 0.000 0.204 175 G C -0.241 174.528 174.900 -0.217 0.000 1.815 175 G CA -0.055 45.004 45.100 -0.067 0.000 0.739 175 G HN 0.315 nan 8.290 nan 0.000 0.807 176 W N -0.227 121.252 121.300 0.298 0.000 2.736 176 W HA 0.662 5.322 4.660 -0.000 0.000 0.335 176 W C -1.612 175.165 176.519 0.430 0.000 1.059 176 W CA -0.844 56.688 57.345 0.311 0.000 1.226 176 W CB 2.085 31.715 29.460 0.285 0.000 1.416 176 W HN 0.186 nan 8.180 nan 0.000 0.505 177 F N 2.799 122.952 119.950 0.339 0.000 2.507 177 F HA 0.466 4.993 4.527 0.000 0.000 0.325 177 F C -0.606 175.305 175.800 0.184 0.000 1.116 177 F CA -1.127 56.956 58.000 0.138 0.000 0.930 177 F CB 0.944 39.931 39.000 -0.023 0.000 1.146 177 F HN 0.190 nan 8.300 nan 0.000 0.447 178 C N 10.074 129.088 119.300 -0.477 0.000 2.281 178 C HA 0.435 4.895 4.460 0.001 0.000 0.336 178 C C -1.071 173.396 174.990 -0.871 0.000 1.217 178 C CA -1.843 56.928 59.018 -0.411 0.000 1.730 178 C CB 0.171 27.859 27.740 -0.087 0.000 2.338 178 C HN 0.762 nan 8.230 nan 0.000 0.521 179 P HA -0.024 nan 4.420 nan 0.000 0.226 179 P C 1.463 178.613 177.300 -0.251 0.000 1.153 179 P CA 1.190 64.113 63.100 -0.294 0.000 0.777 179 P CB -0.050 31.643 31.700 -0.011 0.000 0.794 180 c N -0.945 117.489 118.600 -0.278 0.000 2.462 180 c HA -0.061 4.509 4.570 0.001 0.000 0.278 180 c C 1.845 175.492 174.090 -0.739 0.000 1.253 180 c CA 1.147 57.221 56.329 -0.424 0.000 1.713 180 c CB -1.976 40.338 42.510 -0.327 0.000 2.049 180 c HN 0.393 nan 8.230 nan 0.000 0.477 181 H N -1.723 117.329 119.070 -0.031 0.000 3.007 181 H HA 0.375 4.931 4.556 0.001 0.000 0.251 181 H C 0.997 176.275 175.328 -0.082 0.000 1.188 181 H CA 0.535 56.577 56.048 -0.010 0.000 1.017 181 H CB -0.119 29.685 29.762 0.071 0.000 1.805 181 H HN 0.380 nan 8.280 nan 0.000 0.659 182 G N 1.174 109.865 108.800 -0.182 0.000 2.341 182 G HA2 -0.271 3.689 3.960 0.001 0.000 0.278 182 G HA3 -0.271 3.689 3.960 0.001 0.000 0.278 182 G C -0.274 174.566 174.900 -0.099 0.000 1.111 182 G CA 0.224 45.213 45.100 -0.184 0.000 0.982 182 G HN 0.309 nan 8.290 nan 0.000 0.502 183 S N 0.040 115.589 115.700 -0.253 0.000 2.480 183 S HA 0.579 5.049 4.470 0.001 0.000 0.286 183 S C -0.038 174.441 174.600 -0.202 0.000 1.180 183 S CA -0.478 57.617 58.200 -0.175 0.000 1.075 183 S CB 0.672 63.762 63.200 -0.182 0.000 0.996 183 S HN 0.507 nan 8.310 nan 0.000 0.487 184 H N 1.632 120.642 119.070 -0.099 0.000 2.467 184 H HA 0.463 5.020 4.556 0.001 0.000 0.326 184 H C -1.069 174.100 175.328 -0.265 0.000 1.094 184 H CA -0.219 55.874 56.048 0.076 0.000 1.253 184 H CB 0.529 30.488 29.762 0.329 0.000 1.439 184 H HN 0.514 nan 8.280 nan 0.000 0.479 185 Y N 1.078 121.585 120.300 0.345 0.000 2.446 185 Y HA 0.212 4.762 4.550 0.001 0.000 0.338 185 Y C 0.367 176.468 175.900 0.334 0.000 1.055 185 Y CA -1.075 57.187 58.100 0.270 0.000 1.101 185 Y CB 1.113 39.764 38.460 0.320 0.000 1.221 185 Y HN 0.709 nan 8.280 nan 0.000 0.460 186 D N 0.347 120.972 120.400 0.375 0.000 2.469 186 D HA 0.073 4.713 4.640 0.001 0.000 0.278 186 D C 0.616 177.170 176.300 0.423 0.000 1.231 186 D CA -0.348 53.863 54.000 0.352 0.000 1.075 186 D CB 0.567 41.502 40.800 0.225 0.000 1.121 186 D HN 0.398 nan 8.370 nan 0.000 0.571 187 I N -0.709 120.048 120.570 0.313 0.000 3.444 187 I HA -0.004 4.166 4.170 0.001 0.000 0.287 187 I C 1.599 177.918 176.117 0.337 0.000 1.302 187 I CA 0.782 62.269 61.300 0.313 0.000 1.368 187 I CB -0.509 37.593 38.000 0.170 0.000 1.048 187 I HN 0.376 nan 8.210 nan 0.000 0.487 188 S N -0.033 115.835 115.700 0.281 0.000 2.556 188 S HA 0.268 4.739 4.470 0.001 0.000 0.216 188 S C 1.465 176.190 174.600 0.209 0.000 0.970 188 S CA 0.421 58.754 58.200 0.221 0.000 0.912 188 S CB -0.429 62.865 63.200 0.157 0.000 0.790 188 S HN 0.665 nan 8.310 nan 0.000 0.504 189 G N 1.997 110.979 108.800 0.304 0.000 2.198 189 G HA2 -0.256 3.704 3.960 0.001 0.000 0.257 189 G HA3 -0.256 3.704 3.960 0.001 0.000 0.257 189 G C -0.137 174.914 174.900 0.251 0.000 1.042 189 G CA 0.171 45.400 45.100 0.215 0.000 0.791 189 G HN 0.573 nan 8.290 nan 0.000 0.502 190 R N -0.982 119.677 120.500 0.265 0.000 2.500 190 R HA 0.647 4.988 4.340 0.001 0.000 0.275 190 R C 0.521 176.959 176.300 0.229 0.000 1.051 190 R CA -1.026 55.206 56.100 0.219 0.000 1.088 190 R CB 1.013 31.377 30.300 0.105 0.000 1.063 190 R HN 0.231 nan 8.270 nan 0.000 0.511 191 I N 2.007 122.651 120.570 0.123 0.000 2.517 191 I HA 0.008 4.178 4.170 0.001 0.000 0.285 191 I C 0.503 176.480 176.117 -0.234 0.000 1.106 191 I CA 0.496 61.690 61.300 -0.176 0.000 1.402 191 I CB 0.459 38.389 38.000 -0.116 0.000 1.399 191 I HN 0.542 nan 8.210 nan 0.000 0.535 192 R N 5.594 125.854 120.500 -0.400 0.000 2.342 192 R HA 0.314 4.654 4.340 0.001 0.000 0.204 192 R C -0.030 176.007 176.300 -0.438 0.000 0.882 192 R CA 0.064 55.818 56.100 -0.577 0.000 1.041 192 R CB 0.103 29.606 30.300 -1.329 0.000 1.188 192 R HN 0.571 nan 8.270 nan 0.000 0.598 193 K N -0.465 119.770 120.400 -0.275 0.000 2.569 193 K HA 0.416 4.737 4.320 0.001 0.000 0.259 193 K C -1.055 175.544 176.600 -0.003 0.000 0.932 193 K CA 0.198 56.442 56.287 -0.072 0.000 0.833 193 K CB 1.878 34.406 32.500 0.046 0.000 1.340 193 K HN 0.210 nan 8.250 nan 0.000 0.429 194 G N 2.952 111.744 108.800 -0.013 0.000 2.384 194 G HA2 -0.079 3.881 3.960 0.001 0.000 0.668 194 G HA3 -0.079 3.881 3.960 0.001 0.000 0.668 194 G C -2.520 172.304 174.900 -0.128 0.000 1.280 194 G CA -0.445 44.634 45.100 -0.036 0.000 0.992 194 G HN 0.399 nan 8.290 nan 0.000 0.512 195 P HA 0.302 nan 4.420 nan 0.000 0.236 195 P C 1.033 178.165 177.300 -0.279 0.000 1.177 195 P CA 1.282 64.174 63.100 -0.348 0.000 0.773 195 P CB 0.074 31.356 31.700 -0.697 0.000 0.878 196 A N 2.733 125.436 122.820 -0.196 0.000 2.520 196 A HA 0.208 4.529 4.320 0.001 0.000 0.245 196 A C -1.098 176.490 177.584 0.007 0.000 1.072 196 A CA -0.744 51.296 52.037 0.005 0.000 0.761 196 A CB -0.230 18.820 19.000 0.084 0.000 1.004 196 A HN 0.114 nan 8.150 nan 0.000 0.499 197 P HA 0.153 nan 4.420 nan 0.000 0.239 197 P C -0.056 177.268 177.300 0.040 0.000 1.188 197 P CA 0.635 63.754 63.100 0.032 0.000 0.794 197 P CB 0.255 31.979 31.700 0.040 0.000 0.937 198 L N -0.575 120.693 121.223 0.076 0.000 2.327 198 L HA 0.425 4.765 4.340 0.001 0.000 0.258 198 L C 0.171 177.131 176.870 0.149 0.000 1.024 198 L CA -1.275 53.614 54.840 0.083 0.000 0.825 198 L CB 1.413 43.509 42.059 0.061 0.000 1.386 198 L HN -0.268 nan 8.230 nan 0.000 0.417 199 N N 1.010 119.782 118.700 0.121 0.000 2.444 199 N HA 0.306 5.046 4.740 0.001 0.000 0.255 199 N C -0.498 175.052 175.510 0.068 0.000 1.255 199 N CA -0.365 52.776 53.050 0.152 0.000 0.933 199 N CB 0.657 39.201 38.487 0.096 0.000 1.143 199 N HN 0.393 nan 8.380 nan 0.000 0.453 200 L N 0.806 122.007 121.223 -0.037 0.000 2.559 200 L HA -0.015 4.325 4.340 0.001 0.000 0.274 200 L C 1.300 178.100 176.870 -0.116 0.000 1.205 200 L CA 0.305 55.026 54.840 -0.198 0.000 0.907 200 L CB -0.075 41.742 42.059 -0.404 0.000 1.153 200 L HN 0.466 nan 8.230 nan 0.000 0.490 201 E N 2.797 122.934 120.200 -0.105 0.000 2.392 201 E HA 0.145 4.496 4.350 0.001 0.000 0.264 201 E C -0.851 175.711 176.600 -0.063 0.000 1.024 201 E CA -0.585 55.781 56.400 -0.058 0.000 0.903 201 E CB 0.795 30.470 29.700 -0.041 0.000 0.963 201 E HN 0.312 nan 8.360 nan 0.000 0.432 202 I N 7.040 127.597 120.570 -0.020 0.000 2.321 202 I HA 0.235 4.405 4.170 0.001 0.000 0.291 202 I C -1.869 174.249 176.117 0.001 0.000 0.998 202 I CA -1.988 59.318 61.300 0.010 0.000 1.227 202 I CB 1.195 39.238 38.000 0.072 0.000 1.368 202 I HN 0.479 nan 8.210 nan 0.000 0.466 203 P HA 0.343 nan 4.420 nan 0.000 0.276 203 P C -0.877 176.400 177.300 -0.039 0.000 1.261 203 P CA -0.639 62.388 63.100 -0.122 0.000 0.800 203 P CB 0.824 32.282 31.700 -0.403 0.000 1.066 204 A N 1.723 124.471 122.820 -0.119 0.000 2.440 204 A HA 0.505 4.826 4.320 0.001 0.000 0.251 204 A C -0.550 176.971 177.584 -0.106 0.000 1.089 204 A CA 0.075 52.029 52.037 -0.137 0.000 0.779 204 A CB -0.777 18.159 19.000 -0.107 0.000 1.022 204 A HN 0.636 nan 8.150 nan 0.000 0.492 205 Y N -0.910 119.241 120.300 -0.248 0.000 2.558 205 Y HA 0.714 5.264 4.550 0.001 0.000 0.333 205 Y C -0.840 174.873 175.900 -0.312 0.000 1.125 205 Y CA -1.181 56.726 58.100 -0.322 0.000 1.039 205 Y CB 0.835 39.044 38.460 -0.419 0.000 1.331 205 Y HN 0.642 nan 8.280 nan 0.000 0.456 206 E N 2.024 122.115 120.200 -0.181 0.000 2.336 206 E HA 0.593 4.943 4.350 0.001 0.000 0.267 206 E C -1.740 174.714 176.600 -0.244 0.000 0.906 206 E CA -0.953 55.339 56.400 -0.179 0.000 0.781 206 E CB 2.413 32.068 29.700 -0.076 0.000 1.261 206 E HN 0.472 nan 8.360 nan 0.000 0.436 207 F N 0.730 120.700 119.950 0.034 0.000 2.399 207 F HA 0.326 4.853 4.527 0.001 0.000 0.328 207 F C 0.481 176.274 175.800 -0.011 0.000 1.084 207 F CA -0.398 57.606 58.000 0.006 0.000 1.053 207 F CB 1.119 40.133 39.000 0.023 0.000 1.209 207 F HN 0.289 nan 8.300 nan 0.000 0.502 208 D N 1.260 121.761 120.400 0.168 0.000 2.735 208 D HA 0.330 4.970 4.640 0.001 0.000 0.291 208 D C 0.603 176.944 176.300 0.069 0.000 1.205 208 D CA 0.716 54.767 54.000 0.086 0.000 0.777 208 D CB 0.416 41.236 40.800 0.033 0.000 1.234 208 D HN 0.725 nan 8.370 nan 0.000 0.520 209 G N 2.745 111.594 108.800 0.082 0.000 2.687 209 G HA2 -0.365 3.595 3.960 0.001 0.000 0.303 209 G HA3 -0.365 3.595 3.960 0.001 0.000 0.303 209 G C 0.812 175.736 174.900 0.041 0.000 1.209 209 G CA 0.443 45.572 45.100 0.048 0.000 0.968 209 G HN 0.433 nan 8.290 nan 0.000 0.549 210 D N 2.291 122.702 120.400 0.017 0.000 2.340 210 D HA 0.202 4.843 4.640 0.001 0.000 0.220 210 D C 0.918 177.185 176.300 -0.055 0.000 1.039 210 D CA 1.183 55.178 54.000 -0.008 0.000 0.866 210 D CB 0.137 40.934 40.800 -0.005 0.000 0.913 210 D HN 0.644 nan 8.370 nan 0.000 0.523 211 K N -0.262 120.116 120.400 -0.037 0.000 2.464 211 K HA 0.468 4.788 4.320 0.001 0.000 0.253 211 K C -1.017 175.536 176.600 -0.077 0.000 0.933 211 K CA -0.894 55.342 56.287 -0.086 0.000 0.801 211 K CB 2.285 34.744 32.500 -0.069 0.000 1.271 211 K HN -0.194 nan 8.250 nan 0.000 0.430 212 V N 3.512 123.312 119.914 -0.189 0.000 2.612 212 V HA 0.511 4.631 4.120 0.001 0.000 0.301 212 V C -0.496 175.455 176.094 -0.239 0.000 1.046 212 V CA -1.113 61.011 62.300 -0.294 0.000 0.946 212 V CB 1.164 32.665 31.823 -0.536 0.000 1.003 212 V HN 0.838 nan 8.190 nan 0.000 0.459 213 I N 6.942 127.382 120.570 -0.217 0.000 2.405 213 I HA 0.468 4.639 4.170 0.001 0.000 0.280 213 I C -0.815 175.193 176.117 -0.182 0.000 1.027 213 I CA -0.520 60.686 61.300 -0.157 0.000 1.161 213 I CB 1.296 39.241 38.000 -0.092 0.000 1.300 213 I HN 0.429 nan 8.210 nan 0.000 0.463 214 V N 7.640 127.405 119.914 -0.249 0.000 2.488 214 V HA 0.847 4.967 4.120 0.001 0.000 0.277 214 V C 0.797 176.623 176.094 -0.447 0.000 1.046 214 V CA 0.487 62.548 62.300 -0.398 0.000 0.986 214 V CB 0.138 31.624 31.823 -0.560 0.000 0.989 214 V HN 1.009 nan 8.190 nan 0.000 0.475 215 G N 0.000 108.550 108.800 -0.416 0.000 5.446 215 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 215 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925