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 1lgn_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.295 175.328 -0.055 0.000 0.993 1 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 1 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 2 T N 1.097 115.642 114.554 -0.016 0.000 2.909 2 T HA 0.081 4.431 4.350 -0.000 0.000 0.289 2 T C 0.455 175.116 174.700 -0.065 0.000 1.005 2 T CA -0.457 61.629 62.100 -0.022 0.000 1.084 2 T CB 1.824 70.705 68.868 0.021 0.000 0.975 2 T HN 0.368 nan 8.240 nan 0.000 0.509 3 D N 2.243 122.594 120.400 -0.081 0.000 2.428 3 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 3 D C 0.103 176.273 176.300 -0.218 0.000 1.123 3 D CA -0.673 53.255 54.000 -0.121 0.000 0.869 3 D CB 0.374 41.147 40.800 -0.046 0.000 1.032 3 D HN 0.122 nan 8.370 nan 0.000 0.506 4 L N 2.558 123.491 121.223 -0.483 0.000 2.645 4 L HA 0.166 4.506 4.340 -0.000 0.000 0.234 4 L C 0.566 177.270 176.870 -0.276 0.000 1.165 4 L CA 0.163 54.604 54.840 -0.665 0.000 0.944 4 L CB -1.199 39.902 42.059 -1.597 0.000 1.149 4 L HN 0.246 nan 8.230 nan 0.000 0.446 5 S N 0.286 115.951 115.700 -0.058 0.000 2.546 5 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 5 S C 1.398 176.054 174.600 0.092 0.000 1.290 5 S CA 0.613 58.895 58.200 0.137 0.000 1.069 5 S CB 0.200 63.458 63.200 0.097 0.000 0.846 5 S HN 0.699 nan 8.310 nan 0.000 0.495 6 G N 2.739 111.609 108.800 0.117 0.000 2.155 6 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 6 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 6 G C -0.101 174.808 174.900 0.015 0.000 0.983 6 G CA 0.540 45.660 45.100 0.033 0.000 0.676 6 G HN 0.607 nan 8.290 nan 0.000 0.528 7 K N -1.190 119.259 120.400 0.081 0.000 2.409 7 K HA 0.831 5.151 4.320 -0.000 0.000 0.252 7 K C -0.301 176.376 176.600 0.129 0.000 1.036 7 K CA -0.500 55.810 56.287 0.038 0.000 0.871 7 K CB 3.015 35.486 32.500 -0.048 0.000 1.374 7 K HN 0.761 nan 8.250 nan 0.000 0.459 8 V N -2.031 117.918 119.914 0.059 0.000 3.087 8 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 8 V C -1.370 174.762 176.094 0.063 0.000 1.187 8 V CA -1.140 61.240 62.300 0.134 0.000 0.999 8 V CB 1.266 33.201 31.823 0.186 0.000 1.049 8 V HN 0.528 nan 8.190 nan 0.000 0.431 9 F N 2.370 122.465 119.950 0.241 0.000 2.424 9 F HA 0.633 5.160 4.527 -0.000 0.000 0.356 9 F C 0.461 176.283 175.800 0.037 0.000 1.110 9 F CA -0.427 57.574 58.000 0.001 0.000 1.161 9 F CB 1.688 40.653 39.000 -0.058 0.000 1.115 9 F HN 0.592 nan 8.300 nan 0.000 0.507 10 V N 6.073 126.043 119.914 0.094 0.000 2.328 10 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 10 V C -1.030 174.998 176.094 -0.111 0.000 1.021 10 V CA -0.663 61.706 62.300 0.114 0.000 0.838 10 V CB 0.120 32.003 31.823 0.100 0.000 0.999 10 V HN 0.465 nan 8.190 nan 0.000 0.447 11 F N 8.198 128.177 119.950 0.049 0.000 2.368 11 F HA 0.497 5.024 4.527 -0.000 0.000 0.362 11 F C -1.545 174.145 175.800 -0.185 0.000 1.137 11 F CA -2.442 55.517 58.000 -0.068 0.000 1.161 11 F CB 1.061 40.091 39.000 0.049 0.000 1.265 11 F HN 0.422 nan 8.300 nan 0.000 0.530 12 P HA 0.008 nan 4.420 nan 0.000 0.245 12 P C -0.689 176.530 177.300 -0.134 0.000 1.212 12 P CA 0.488 63.447 63.100 -0.235 0.000 0.774 12 P CB 0.266 31.697 31.700 -0.449 0.000 0.999 13 R N -2.361 118.090 120.500 -0.082 0.000 2.690 13 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 13 R C -1.077 175.224 176.300 0.000 0.000 1.037 13 R CA -0.948 55.143 56.100 -0.015 0.000 0.877 13 R CB 0.600 30.941 30.300 0.068 0.000 1.255 13 R HN -0.257 nan 8.270 nan 0.000 0.467 14 E N 1.506 121.702 120.200 -0.007 0.000 2.324 14 E HA 0.347 4.697 4.350 -0.000 0.000 0.271 14 E C -0.899 175.726 176.600 0.042 0.000 1.028 14 E CA 0.091 56.489 56.400 -0.003 0.000 0.890 14 E CB 0.646 30.338 29.700 -0.014 0.000 1.004 14 E HN 0.679 nan 8.360 nan 0.000 0.431 15 S N 1.823 117.557 115.700 0.057 0.000 2.661 15 S HA 0.258 4.728 4.470 -0.000 0.000 0.268 15 S C -0.727 173.934 174.600 0.102 0.000 1.162 15 S CA -0.819 57.435 58.200 0.089 0.000 0.817 15 S CB 1.592 64.866 63.200 0.123 0.000 1.141 15 S HN 0.350 nan 8.310 nan 0.000 0.477 16 V N 0.942 120.937 119.914 0.135 0.000 2.915 16 V HA 0.434 4.554 4.120 -0.000 0.000 0.364 16 V C 0.129 176.390 176.094 0.279 0.000 1.354 16 V CA 0.775 63.188 62.300 0.187 0.000 1.213 16 V CB -0.332 31.579 31.823 0.147 0.000 1.268 16 V HN 1.066 nan 8.190 nan 0.000 0.557 17 T N -0.818 113.895 114.554 0.266 0.000 3.358 17 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 17 T C 0.030 174.974 174.700 0.406 0.000 0.998 17 T CA -0.007 62.286 62.100 0.321 0.000 1.130 17 T CB 0.243 69.233 68.868 0.204 0.000 1.165 17 T HN 0.435 nan 8.240 nan 0.000 0.426 18 D N 3.333 123.899 120.400 0.277 0.000 2.455 18 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 18 D C 0.212 176.709 176.300 0.328 0.000 1.138 18 D CA 0.598 54.738 54.000 0.233 0.000 0.877 18 D CB 0.267 41.189 40.800 0.203 0.000 1.187 18 D HN 0.648 nan 8.370 nan 0.000 0.451 19 H N -2.479 116.664 119.070 0.121 0.000 2.921 19 H HA 0.407 4.963 4.556 -0.000 0.000 0.287 19 H C -1.913 173.426 175.328 0.018 0.000 1.434 19 H CA -0.919 55.193 56.048 0.106 0.000 1.178 19 H CB -0.064 29.642 29.762 -0.093 0.000 1.836 19 H HN 0.149 nan 8.280 nan 0.000 0.495 20 V N 1.677 121.623 119.914 0.054 0.000 2.656 20 V HA 0.295 4.415 4.120 -0.000 0.000 0.307 20 V C -0.288 175.797 176.094 -0.014 0.000 1.051 20 V CA -0.950 61.253 62.300 -0.162 0.000 0.893 20 V CB 1.831 33.345 31.823 -0.515 0.000 0.999 20 V HN 0.670 nan 8.190 nan 0.000 0.426 21 N N 3.557 122.255 118.700 -0.003 0.000 2.437 21 N HA 0.439 5.179 4.740 -0.000 0.000 0.259 21 N C -1.087 174.433 175.510 0.017 0.000 0.983 21 N CA -0.525 52.537 53.050 0.020 0.000 0.937 21 N CB 2.016 40.518 38.487 0.025 0.000 1.122 21 N HN 0.341 nan 8.380 nan 0.000 0.499 22 L N 3.378 124.601 121.223 0.000 0.000 2.305 22 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 22 L C 0.139 177.019 176.870 0.016 0.000 1.085 22 L CA -0.287 54.583 54.840 0.050 0.000 0.813 22 L CB 0.719 42.818 42.059 0.067 0.000 1.157 22 L HN 0.379 nan 8.230 nan 0.000 0.436 23 I N 2.497 123.085 120.570 0.031 0.000 2.389 23 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 23 I C 0.030 176.175 176.117 0.046 0.000 0.999 23 I CA -0.245 61.060 61.300 0.007 0.000 1.129 23 I CB 1.856 39.839 38.000 -0.028 0.000 1.288 23 I HN 0.468 nan 8.210 nan 0.000 0.444 24 T N 6.098 120.681 114.554 0.048 0.000 2.933 24 T HA 0.450 4.800 4.350 -0.000 0.000 0.305 24 T C -2.314 172.426 174.700 0.068 0.000 1.092 24 T CA -1.269 60.879 62.100 0.081 0.000 1.008 24 T CB 1.811 70.744 68.868 0.109 0.000 1.102 24 T HN 0.454 nan 8.240 nan 0.000 0.469 25 P HA 0.189 nan 4.420 nan 0.000 0.258 25 P C 0.083 177.427 177.300 0.074 0.000 1.559 25 P CA -0.280 62.861 63.100 0.068 0.000 0.855 25 P CB -0.372 31.370 31.700 0.069 0.000 1.594 26 L N 0.876 122.150 121.223 0.086 0.000 2.623 26 L HA 0.020 4.360 4.340 -0.000 0.000 0.281 26 L C 1.181 178.103 176.870 0.086 0.000 1.150 26 L CA 0.575 55.479 54.840 0.106 0.000 0.965 26 L CB -0.099 42.048 42.059 0.147 0.000 1.303 26 L HN -0.025 nan 8.230 nan 0.000 0.467 27 E N 2.578 122.823 120.200 0.074 0.000 2.431 27 E HA 0.102 4.452 4.350 -0.000 0.000 0.200 27 E C 0.091 176.721 176.600 0.051 0.000 0.995 27 E CA 0.015 56.448 56.400 0.055 0.000 0.915 27 E CB 0.534 30.259 29.700 0.041 0.000 0.930 27 E HN 0.315 nan 8.360 nan 0.000 0.496 28 K N 2.028 122.468 120.400 0.066 0.000 2.413 28 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 28 K C -2.760 173.896 176.600 0.093 0.000 0.946 28 K CA -2.429 53.891 56.287 0.054 0.000 0.823 28 K CB 1.385 33.913 32.500 0.046 0.000 1.109 28 K HN -0.220 nan 8.250 nan 0.000 0.427 29 P HA -0.201 nan 4.420 nan 0.000 0.267 29 P C -0.754 176.699 177.300 0.255 0.000 1.158 29 P CA 0.040 63.229 63.100 0.148 0.000 0.756 29 P CB 0.280 32.004 31.700 0.040 0.000 0.766 30 L N 3.450 124.869 121.223 0.327 0.000 2.326 30 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 30 L C 1.289 178.473 176.870 0.522 0.000 1.092 30 L CA 0.574 55.644 54.840 0.382 0.000 0.810 30 L CB 0.713 42.961 42.059 0.314 0.000 1.153 30 L HN 0.495 nan 8.230 nan 0.000 0.439 31 Q N 1.841 121.920 119.800 0.465 0.000 2.404 31 Q HA 0.243 4.583 4.340 -0.000 0.000 0.262 31 Q C -0.511 175.608 176.000 0.198 0.000 0.846 31 Q CA 0.074 56.081 55.803 0.339 0.000 0.978 31 Q CB 0.892 29.831 28.738 0.335 0.000 1.156 31 Q HN 0.683 nan 8.270 nan 0.000 0.548 32 N N -0.167 118.695 118.700 0.270 0.000 2.284 32 N HA 0.478 5.218 4.740 -0.000 0.000 0.289 32 N C -1.370 174.368 175.510 0.380 0.000 1.179 32 N CA -0.286 52.862 53.050 0.162 0.000 0.774 32 N CB 1.989 40.504 38.487 0.046 0.000 1.548 32 N HN 0.181 nan 8.380 nan 0.000 0.473 33 F N -2.144 117.908 119.950 0.171 0.000 2.799 33 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 33 F C -1.610 174.286 175.800 0.160 0.000 1.155 33 F CA -0.633 57.481 58.000 0.190 0.000 0.916 33 F CB 1.261 40.382 39.000 0.201 0.000 1.294 33 F HN 0.196 nan 8.300 nan 0.000 0.447 34 T N 3.057 117.902 114.554 0.485 0.000 2.971 34 T HA 0.652 5.002 4.350 -0.000 0.000 0.304 34 T C -2.085 172.966 174.700 0.585 0.000 1.038 34 T CA -0.450 61.857 62.100 0.345 0.000 1.007 34 T CB 1.669 70.623 68.868 0.144 0.000 1.055 34 T HN 0.869 nan 8.240 nan 0.000 0.451 35 L N 3.123 124.594 121.223 0.412 0.000 2.385 35 L HA 0.866 5.206 4.340 -0.000 0.000 0.273 35 L C -1.466 175.554 176.870 0.251 0.000 0.990 35 L CA -0.372 54.658 54.840 0.316 0.000 0.821 35 L CB 1.118 43.249 42.059 0.120 0.000 1.279 35 L HN 0.851 nan 8.230 nan 0.000 0.412 36 c N 5.043 123.838 118.600 0.325 0.000 2.698 36 c HA 0.923 5.493 4.570 -0.000 0.000 0.309 36 c C -0.851 173.369 174.090 0.217 0.000 1.186 36 c CA -0.780 55.631 56.329 0.137 0.000 1.474 36 c CB 0.898 43.602 42.510 0.324 0.000 2.020 36 c HN 0.822 nan 8.230 nan 0.000 0.474 37 F N -0.318 119.601 119.950 -0.053 0.000 2.807 37 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 37 F C -1.099 174.712 175.800 0.019 0.000 1.162 37 F CA -1.220 56.767 58.000 -0.021 0.000 0.910 37 F CB 0.816 39.800 39.000 -0.026 0.000 1.314 37 F HN 0.410 nan 8.300 nan 0.000 0.454 38 R N 1.127 121.857 120.500 0.383 0.000 2.732 38 R HA 0.956 5.296 4.340 -0.000 0.000 0.278 38 R C -1.249 175.430 176.300 0.631 0.000 0.976 38 R CA -1.195 55.189 56.100 0.473 0.000 0.963 38 R CB 2.051 32.645 30.300 0.490 0.000 1.150 38 R HN 1.049 nan 8.270 nan 0.000 0.478 39 A N 1.499 124.688 122.820 0.615 0.000 2.574 39 A HA 0.523 4.843 4.320 -0.000 0.000 0.297 39 A C -2.116 175.655 177.584 0.312 0.000 1.062 39 A CA -0.525 51.846 52.037 0.556 0.000 0.686 39 A CB 1.783 21.120 19.000 0.561 0.000 1.285 39 A HN 0.603 nan 8.150 nan 0.000 0.403 40 Y N 1.231 121.540 120.300 0.015 0.000 2.315 40 Y HA 0.714 5.264 4.550 -0.000 0.000 0.324 40 Y C -0.540 175.266 175.900 -0.156 0.000 1.062 40 Y CA -1.003 56.866 58.100 -0.385 0.000 1.159 40 Y CB 1.671 39.401 38.460 -1.217 0.000 1.145 40 Y HN 1.119 nan 8.280 nan 0.000 0.442 41 S N 3.584 119.287 115.700 0.006 0.000 2.537 41 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 41 S C -1.149 173.364 174.600 -0.146 0.000 1.142 41 S CA -0.553 57.492 58.200 -0.258 0.000 0.870 41 S CB 1.006 63.973 63.200 -0.389 0.000 1.112 41 S HN 0.676 nan 8.310 nan 0.000 0.466 42 D N 2.781 123.044 120.400 -0.228 0.000 2.559 42 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 42 D C -0.059 176.326 176.300 0.142 0.000 1.226 42 D CA -0.351 53.579 54.000 -0.116 0.000 0.830 42 D CB -0.020 40.598 40.800 -0.304 0.000 1.028 42 D HN 0.256 nan 8.370 nan 0.000 0.492 43 L N 0.789 122.065 121.223 0.087 0.000 2.380 43 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 43 L C 1.303 178.301 176.870 0.212 0.000 1.138 43 L CA 0.310 55.190 54.840 0.066 0.000 0.832 43 L CB 1.354 43.315 42.059 -0.162 0.000 1.124 43 L HN -0.026 nan 8.230 nan 0.000 0.454 44 S N 2.708 118.464 115.700 0.094 0.000 2.456 44 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 44 S C 0.712 175.258 174.600 -0.089 0.000 1.035 44 S CA -0.012 58.125 58.200 -0.105 0.000 0.940 44 S CB 0.019 63.161 63.200 -0.095 0.000 0.799 44 S HN 0.715 nan 8.310 nan 0.000 0.508 45 R N 1.397 121.898 120.500 0.002 0.000 2.747 45 R HA 0.652 4.992 4.340 -0.000 0.000 0.278 45 R C 0.177 176.473 176.300 -0.006 0.000 1.153 45 R CA -0.294 55.803 56.100 -0.005 0.000 1.206 45 R CB 0.111 30.426 30.300 0.026 0.000 1.161 45 R HN 0.065 nan 8.270 nan 0.000 0.589 46 A N 0.403 123.173 122.820 -0.083 0.000 2.351 46 A HA 0.453 4.773 4.320 -0.000 0.000 0.257 46 A C -0.979 176.504 177.584 -0.168 0.000 1.087 46 A CA -0.376 51.483 52.037 -0.295 0.000 0.798 46 A CB -0.062 18.794 19.000 -0.239 0.000 1.033 46 A HN 0.763 nan 8.150 nan 0.000 0.488 47 Y N -1.033 119.002 120.300 -0.441 0.000 2.573 47 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 47 Y C -0.327 175.431 175.900 -0.237 0.000 1.170 47 Y CA -0.728 57.242 58.100 -0.216 0.000 1.078 47 Y CB 0.482 38.918 38.460 -0.039 0.000 1.341 47 Y HN 0.675 nan 8.280 nan 0.000 0.459 48 S N 2.272 118.130 115.700 0.264 0.000 2.548 48 S HA 0.320 4.790 4.470 -0.000 0.000 0.277 48 S C 0.142 174.891 174.600 0.247 0.000 1.315 48 S CA -0.429 57.963 58.200 0.320 0.000 1.050 48 S CB 0.560 63.925 63.200 0.274 0.000 0.918 48 S HN 0.699 nan 8.310 nan 0.000 0.497 49 L N 4.035 125.395 121.223 0.228 0.000 2.316 49 L HA 0.543 4.882 4.340 -0.000 0.000 0.207 49 L C 0.016 176.863 176.870 -0.039 0.000 1.070 49 L CA 1.020 55.916 54.840 0.093 0.000 0.820 49 L CB -0.532 41.734 42.059 0.345 0.000 0.992 49 L HN 0.810 nan 8.230 nan 0.000 0.466 50 F N -0.402 119.514 119.950 -0.056 0.000 2.839 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 50 F C -0.410 175.410 175.800 0.034 0.000 1.242 50 F CA -0.578 57.376 58.000 -0.077 0.000 1.091 50 F CB 1.212 40.173 39.000 -0.064 0.000 1.374 50 F HN -0.298 nan 8.300 nan 0.000 0.553 51 S N 5.163 120.707 115.700 -0.261 0.000 2.489 51 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 51 S C -1.839 172.646 174.600 -0.192 0.000 1.151 51 S CA -0.253 57.868 58.200 -0.131 0.000 1.082 51 S CB 0.857 63.987 63.200 -0.116 0.000 1.019 51 S HN 0.595 nan 8.310 nan 0.000 0.492 52 Y N 4.840 125.062 120.300 -0.131 0.000 2.317 52 Y HA 0.517 5.067 4.550 -0.000 0.000 0.329 52 Y C -1.339 174.569 175.900 0.014 0.000 1.101 52 Y CA -0.959 57.095 58.100 -0.077 0.000 1.228 52 Y CB 0.396 38.883 38.460 0.044 0.000 1.123 52 Y HN 0.635 nan 8.280 nan 0.000 0.457 53 N N 2.305 121.061 118.700 0.094 0.000 2.384 53 N HA 0.659 5.399 4.740 -0.000 0.000 0.301 53 N C -0.607 175.021 175.510 0.196 0.000 1.133 53 N CA -0.314 52.835 53.050 0.165 0.000 0.853 53 N CB 2.021 40.596 38.487 0.147 0.000 1.241 53 N HN 0.644 nan 8.380 nan 0.000 0.502 54 T N -2.468 112.203 114.554 0.195 0.000 2.926 54 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 54 T C -0.360 174.209 174.700 -0.218 0.000 1.054 54 T CA -0.917 61.222 62.100 0.064 0.000 1.015 54 T CB 0.749 69.646 68.868 0.049 0.000 1.167 54 T HN 0.302 nan 8.240 nan 0.000 0.526 55 Q N 0.428 119.825 119.800 -0.671 0.000 2.247 55 Q HA 0.371 4.711 4.340 -0.000 0.000 0.288 55 Q C 1.405 177.265 176.000 -0.232 0.000 1.079 55 Q CA 1.081 56.511 55.803 -0.621 0.000 0.932 55 Q CB 0.103 28.478 28.738 -0.605 0.000 1.133 55 Q HN 1.255 nan 8.270 nan 0.000 0.377 56 G N 3.299 112.016 108.800 -0.139 0.000 2.184 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 56 G C -0.025 174.867 174.900 -0.014 0.000 0.975 56 G CA 0.106 45.172 45.100 -0.057 0.000 0.642 56 G HN 0.554 nan 8.290 nan 0.000 0.536 57 R N 0.337 120.838 120.500 0.001 0.000 2.435 57 R HA 0.465 4.804 4.340 -0.000 0.000 0.308 57 R C -1.355 174.981 176.300 0.059 0.000 0.975 57 R CA -0.810 55.316 56.100 0.043 0.000 0.867 57 R CB 1.388 31.734 30.300 0.077 0.000 1.171 57 R HN 0.193 nan 8.270 nan 0.000 0.470 58 D N 1.914 122.337 120.400 0.038 0.000 2.255 58 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 58 D C -0.250 176.051 176.300 0.001 0.000 1.078 58 D CA 0.060 54.071 54.000 0.019 0.000 0.896 58 D CB 0.695 41.490 40.800 -0.008 0.000 1.194 58 D HN 0.405 nan 8.370 nan 0.000 0.429 59 N N 2.292 120.977 118.700 -0.025 0.000 2.696 59 N HA -0.216 4.524 4.740 -0.000 0.000 0.256 59 N C 0.408 175.938 175.510 0.033 0.000 1.031 59 N CA 0.693 53.702 53.050 -0.068 0.000 0.730 59 N CB -0.826 37.509 38.487 -0.253 0.000 0.894 59 N HN 0.583 nan 8.380 nan 0.000 0.544 60 E N 0.163 120.431 120.200 0.113 0.000 2.072 60 E HA 0.057 4.407 4.350 -0.000 0.000 0.190 60 E C 0.359 176.982 176.600 0.039 0.000 0.982 60 E CA 0.882 57.366 56.400 0.140 0.000 0.803 60 E CB 0.201 30.081 29.700 0.299 0.000 0.755 60 E HN 0.441 nan 8.360 nan 0.000 0.453 61 L N 0.601 121.856 121.223 0.054 0.000 2.611 61 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 61 L C -2.168 174.794 176.870 0.154 0.000 0.969 61 L CA -0.882 53.926 54.840 -0.054 0.000 0.894 61 L CB 1.500 43.252 42.059 -0.511 0.000 1.229 61 L HN 0.024 nan 8.230 nan 0.000 0.416 62 L N 5.816 127.167 121.223 0.213 0.000 2.409 62 L HA 0.745 5.085 4.340 -0.000 0.000 0.272 62 L C -1.394 175.722 176.870 0.410 0.000 0.980 62 L CA -0.400 54.603 54.840 0.272 0.000 0.826 62 L CB 2.249 44.333 42.059 0.042 0.000 1.268 62 L HN 0.300 nan 8.230 nan 0.000 0.407 63 V N 6.083 126.271 119.914 0.458 0.000 2.304 63 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 63 V C -0.867 175.532 176.094 0.510 0.000 1.036 63 V CA -0.359 62.245 62.300 0.507 0.000 0.840 63 V CB 0.453 32.592 31.823 0.528 0.000 1.036 63 V HN 0.698 nan 8.190 nan 0.000 0.466 64 Y N 4.358 124.858 120.300 0.334 0.000 2.409 64 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 64 Y C 0.129 176.085 175.900 0.093 0.000 1.033 64 Y CA -1.250 56.973 58.100 0.205 0.000 1.094 64 Y CB 1.781 40.386 38.460 0.242 0.000 1.210 64 Y HN 0.548 nan 8.280 nan 0.000 0.456 65 K N 4.707 124.816 120.400 -0.484 0.000 2.334 65 K HA 0.210 4.530 4.320 -0.000 0.000 0.265 65 K C 0.413 176.569 176.600 -0.740 0.000 1.039 65 K CA -0.360 55.552 56.287 -0.625 0.000 0.920 65 K CB 0.780 32.785 32.500 -0.824 0.000 1.160 65 K HN 0.713 nan 8.250 nan 0.000 0.451 66 E N 3.563 123.511 120.200 -0.421 0.000 2.085 66 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 66 E C 0.333 176.750 176.600 -0.305 0.000 0.994 66 E CA 1.374 57.617 56.400 -0.261 0.000 0.801 66 E CB -0.043 29.582 29.700 -0.125 0.000 0.743 66 E HN 0.771 nan 8.360 nan 0.000 0.453 67 R N -2.639 117.638 120.500 -0.372 0.000 2.888 67 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 67 R C -0.969 175.105 176.300 -0.376 0.000 0.981 67 R CA -0.692 55.209 56.100 -0.331 0.000 0.841 67 R CB 0.475 30.636 30.300 -0.232 0.000 1.405 67 R HN -0.185 nan 8.270 nan 0.000 0.472 68 V N 1.360 121.077 119.914 -0.327 0.000 2.617 68 V HA 0.276 4.396 4.120 -0.000 0.000 0.304 68 V C 1.504 177.458 176.094 -0.233 0.000 1.040 68 V CA 1.625 63.756 62.300 -0.281 0.000 1.149 68 V CB 0.446 32.113 31.823 -0.260 0.000 0.914 68 V HN 1.067 nan 8.190 nan 0.000 0.487 69 G N 3.649 112.316 108.800 -0.221 0.000 2.198 69 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 69 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 69 G C 0.012 174.802 174.900 -0.182 0.000 1.025 69 G CA 0.556 45.583 45.100 -0.122 0.000 0.769 69 G HN 0.865 nan 8.290 nan 0.000 0.507 70 E N -0.561 119.392 120.200 -0.411 0.000 2.302 70 E HA 0.562 4.912 4.350 -0.000 0.000 0.263 70 E C -1.059 175.232 176.600 -0.516 0.000 0.897 70 E CA -0.827 55.377 56.400 -0.326 0.000 0.809 70 E CB 0.926 30.481 29.700 -0.242 0.000 1.270 70 E HN 0.241 nan 8.360 nan 0.000 0.410 71 Y N 0.930 121.043 120.300 -0.312 0.000 2.377 71 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 71 Y C 0.262 175.987 175.900 -0.292 0.000 1.011 71 Y CA -0.615 57.268 58.100 -0.363 0.000 1.093 71 Y CB 2.287 40.354 38.460 -0.654 0.000 1.201 71 Y HN 0.265 nan 8.280 nan 0.000 0.455 72 S N 2.809 118.589 115.700 0.134 0.000 2.568 72 S HA 0.709 5.179 4.470 -0.000 0.000 0.302 72 S C -1.680 173.194 174.600 0.456 0.000 1.082 72 S CA -0.648 57.689 58.200 0.227 0.000 1.009 72 S CB 1.688 65.008 63.200 0.201 0.000 1.069 72 S HN 0.484 nan 8.310 nan 0.000 0.500 73 L N 2.516 123.947 121.223 0.347 0.000 2.410 73 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 73 L C -2.150 174.764 176.870 0.073 0.000 0.983 73 L CA -0.358 54.672 54.840 0.315 0.000 0.822 73 L CB 1.086 43.282 42.059 0.227 0.000 1.285 73 L HN 0.641 nan 8.230 nan 0.000 0.409 74 Y N 5.587 125.930 120.300 0.072 0.000 2.352 74 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 74 Y C -0.294 175.533 175.900 -0.122 0.000 0.992 74 Y CA -0.702 57.391 58.100 -0.012 0.000 1.100 74 Y CB 1.909 40.368 38.460 -0.001 0.000 1.192 74 Y HN 0.310 nan 8.280 nan 0.000 0.458 75 I N 2.809 123.314 120.570 -0.108 0.000 2.468 75 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 75 I C 0.481 176.326 176.117 -0.453 0.000 1.038 75 I CA -0.785 60.287 61.300 -0.380 0.000 1.083 75 I CB 1.113 38.647 38.000 -0.776 0.000 1.223 75 I HN 0.840 nan 8.210 nan 0.000 0.443 76 G N 6.587 115.170 108.800 -0.362 0.000 2.350 76 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.298 76 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.298 76 G C 0.947 175.656 174.900 -0.319 0.000 1.037 76 G CA 0.772 45.620 45.100 -0.420 0.000 1.074 76 G HN 0.851 nan 8.290 nan 0.000 0.511 77 R N -2.365 118.101 120.500 -0.057 0.000 3.977 77 R HA -0.219 4.121 4.340 -0.000 0.000 0.428 77 R C 0.818 177.257 176.300 0.232 0.000 1.079 77 R CA 1.971 58.130 56.100 0.098 0.000 1.269 77 R CB -1.755 28.569 30.300 0.040 0.000 1.856 77 R HN 0.834 nan 8.270 nan 0.000 0.551 78 H N 0.060 119.111 119.070 -0.031 0.000 2.496 78 H HA 0.486 5.042 4.556 -0.000 0.000 0.342 78 H C 0.106 175.309 175.328 -0.209 0.000 1.170 78 H CA -0.818 55.169 56.048 -0.102 0.000 1.274 78 H CB 1.482 31.159 29.762 -0.142 0.000 1.538 78 H HN -0.033 nan 8.280 nan 0.000 0.542 79 K N 1.619 121.910 120.400 -0.182 0.000 2.469 79 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 79 K C -1.646 174.820 176.600 -0.223 0.000 0.939 79 K CA -0.777 55.251 56.287 -0.431 0.000 0.812 79 K CB 2.060 34.062 32.500 -0.830 0.000 1.301 79 K HN 0.426 nan 8.250 nan 0.000 0.433 80 V N -0.931 118.893 119.914 -0.150 0.000 2.925 80 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 80 V C -1.115 174.997 176.094 0.031 0.000 1.104 80 V CA -0.477 61.809 62.300 -0.024 0.000 0.954 80 V CB 1.786 33.644 31.823 0.058 0.000 1.022 80 V HN 0.792 nan 8.190 nan 0.000 0.427 81 T N 2.511 117.077 114.554 0.021 0.000 2.881 81 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 81 T C -0.453 174.234 174.700 -0.021 0.000 1.000 81 T CA -0.448 61.650 62.100 -0.002 0.000 0.978 81 T CB 1.682 70.528 68.868 -0.037 0.000 0.997 81 T HN 0.891 nan 8.240 nan 0.000 0.443 82 S N 2.034 117.677 115.700 -0.095 0.000 2.526 82 S HA 0.528 4.998 4.470 -0.000 0.000 0.293 82 S C -0.498 174.033 174.600 -0.115 0.000 1.092 82 S CA -1.025 57.118 58.200 -0.095 0.000 0.980 82 S CB 1.555 64.719 63.200 -0.059 0.000 1.048 82 S HN 0.525 nan 8.310 nan 0.000 0.483 83 K N 1.040 121.394 120.400 -0.076 0.000 2.095 83 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 83 K C -0.920 175.654 176.600 -0.044 0.000 0.977 83 K CA -0.729 55.523 56.287 -0.059 0.000 0.900 83 K CB 1.635 34.100 32.500 -0.058 0.000 1.060 83 K HN 0.300 nan 8.250 nan 0.000 0.449 84 V N 2.119 122.024 119.914 -0.015 0.000 3.204 84 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 84 V C -1.624 174.473 176.094 0.005 0.000 1.328 84 V CA -0.887 61.409 62.300 -0.007 0.000 1.035 84 V CB 1.989 33.822 31.823 0.017 0.000 1.095 84 V HN 0.636 nan 8.190 nan 0.000 0.442 85 I N 4.679 125.249 120.570 -0.000 0.000 2.342 85 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 85 I C -0.051 176.085 176.117 0.032 0.000 1.010 85 I CA 0.117 61.422 61.300 0.008 0.000 1.308 85 I CB 1.050 39.049 38.000 -0.000 0.000 1.400 85 I HN 0.831 nan 8.210 nan 0.000 0.488 86 E N 5.650 125.877 120.200 0.046 0.000 2.412 86 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 86 E C -1.642 175.012 176.600 0.090 0.000 0.984 86 E CA -1.221 55.225 56.400 0.076 0.000 0.788 86 E CB 1.684 31.453 29.700 0.115 0.000 1.277 86 E HN 0.314 nan 8.360 nan 0.000 0.455 87 K N 0.588 121.051 120.400 0.105 0.000 2.090 87 K HA 0.533 4.853 4.320 -0.000 0.000 0.250 87 K C -1.118 175.610 176.600 0.213 0.000 1.004 87 K CA -0.649 55.712 56.287 0.124 0.000 0.919 87 K CB 0.735 33.284 32.500 0.081 0.000 1.045 87 K HN 0.451 nan 8.250 nan 0.000 0.471 88 F N 1.635 121.603 119.950 0.030 0.000 2.607 88 F HA 0.400 4.927 4.527 -0.000 0.000 0.322 88 F C -2.611 173.208 175.800 0.032 0.000 1.176 88 F CA -1.906 56.115 58.000 0.034 0.000 0.977 88 F CB 1.107 40.117 39.000 0.017 0.000 1.242 88 F HN 0.365 nan 8.300 nan 0.000 0.465 89 P HA 0.916 nan 4.420 nan 0.000 0.283 89 P C -1.757 175.503 177.300 -0.067 0.000 1.271 89 P CA -0.754 62.040 63.100 -0.510 0.000 0.841 89 P CB 1.907 33.228 31.700 -0.631 0.000 1.122 90 A N 0.983 123.850 122.820 0.079 0.000 2.594 90 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 90 A C -3.078 174.465 177.584 -0.070 0.000 1.056 90 A CA -1.131 50.909 52.037 0.005 0.000 0.693 90 A CB 0.283 19.294 19.000 0.019 0.000 1.278 90 A HN 0.360 nan 8.150 nan 0.000 0.408 91 P HA 0.409 nan 4.420 nan 0.000 0.269 91 P C -0.653 176.648 177.300 0.001 0.000 1.215 91 P CA -0.125 62.702 63.100 -0.455 0.000 0.780 91 P CB 0.947 32.301 31.700 -0.575 0.000 0.898 92 V N 1.899 121.902 119.914 0.148 0.000 3.007 92 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 92 V C -1.501 174.767 176.094 0.290 0.000 1.120 92 V CA -0.611 61.821 62.300 0.220 0.000 0.980 92 V CB 2.158 34.115 31.823 0.224 0.000 1.033 92 V HN 0.622 nan 8.190 nan 0.000 0.429 93 H N 5.991 125.148 119.070 0.146 0.000 2.708 93 H HA 0.533 5.089 4.556 -0.000 0.000 0.320 93 H C -1.396 173.893 175.328 -0.065 0.000 0.991 93 H CA -0.433 55.687 56.048 0.121 0.000 1.243 93 H CB 1.349 31.311 29.762 0.333 0.000 1.446 93 H HN 0.595 nan 8.280 nan 0.000 0.502 94 I N 4.737 124.917 120.570 -0.652 0.000 2.441 94 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 94 I C -0.348 175.364 176.117 -0.674 0.000 0.994 94 I CA -0.683 60.232 61.300 -0.642 0.000 1.144 94 I CB 1.744 39.286 38.000 -0.764 0.000 1.314 94 I HN 0.499 nan 8.210 nan 0.000 0.445 95 c N 5.653 124.080 118.600 -0.288 0.000 2.432 95 c HA 0.578 5.148 4.570 -0.000 0.000 0.334 95 c C -0.283 173.787 174.090 -0.033 0.000 1.155 95 c CA -0.630 55.614 56.329 -0.140 0.000 1.335 95 c CB 1.464 43.929 42.510 -0.076 0.000 1.964 95 c HN 0.572 nan 8.230 nan 0.000 0.444 96 V N 4.728 124.595 119.914 -0.078 0.000 2.680 96 V HA 0.958 5.078 4.120 -0.000 0.000 0.309 96 V C -0.355 175.634 176.094 -0.175 0.000 1.052 96 V CA 0.135 62.286 62.300 -0.249 0.000 0.908 96 V CB 2.282 33.846 31.823 -0.430 0.000 1.001 96 V HN 1.031 nan 8.190 nan 0.000 0.431 97 S N 5.362 120.899 115.700 -0.272 0.000 2.549 97 S HA 0.780 5.250 4.470 -0.000 0.000 0.280 97 S C -1.527 172.838 174.600 -0.392 0.000 1.109 97 S CA -0.664 57.321 58.200 -0.358 0.000 0.905 97 S CB 1.745 64.819 63.200 -0.211 0.000 1.081 97 S HN 1.235 nan 8.310 nan 0.000 0.477 98 W N 1.761 122.513 121.300 -0.914 0.000 3.033 98 W HA 0.684 5.343 4.660 -0.000 0.000 0.336 98 W C -1.513 174.754 176.519 -0.421 0.000 1.173 98 W CA -0.500 56.469 57.345 -0.628 0.000 1.185 98 W CB 1.593 30.667 29.460 -0.643 0.000 1.425 98 W HN 0.949 nan 8.180 nan 0.000 0.536 99 E N 3.547 123.113 120.200 -1.058 0.000 2.302 99 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 99 E C -0.063 175.725 176.600 -1.353 0.000 0.897 99 E CA -0.130 55.724 56.400 -0.910 0.000 0.809 99 E CB 2.170 31.574 29.700 -0.494 0.000 1.270 99 E HN 0.414 nan 8.360 nan 0.000 0.410 100 S N 2.966 117.840 115.700 -1.377 0.000 2.365 100 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 100 S C 1.811 176.080 174.600 -0.551 0.000 1.039 100 S CA 2.533 60.084 58.200 -1.083 0.000 1.033 100 S CB -0.274 62.513 63.200 -0.688 0.000 0.887 100 S HN 0.688 nan 8.310 nan 0.000 0.447 101 S N 1.315 116.772 115.700 -0.405 0.000 2.365 101 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 101 S C 2.089 176.567 174.600 -0.203 0.000 1.039 101 S CA 1.939 59.995 58.200 -0.239 0.000 1.033 101 S CB -1.061 62.034 63.200 -0.175 0.000 0.887 101 S HN 0.803 nan 8.310 nan 0.000 0.447 102 S N -0.099 115.452 115.700 -0.249 0.000 2.492 102 S HA 0.493 4.963 4.470 -0.000 0.000 0.218 102 S C 1.756 176.255 174.600 -0.169 0.000 1.016 102 S CA 0.575 58.669 58.200 -0.178 0.000 0.916 102 S CB -0.351 62.751 63.200 -0.163 0.000 0.791 102 S HN 1.589 nan 8.310 nan 0.000 0.513 103 G N 1.438 110.056 108.800 -0.303 0.000 2.179 103 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 103 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 103 G C 0.011 174.882 174.900 -0.048 0.000 0.977 103 G CA 0.128 45.143 45.100 -0.142 0.000 0.641 103 G HN 0.497 nan 8.290 nan 0.000 0.533 104 I N 1.859 122.324 120.570 -0.176 0.000 2.505 104 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 104 I C 1.071 177.169 176.117 -0.031 0.000 1.104 104 I CA -0.072 61.182 61.300 -0.077 0.000 1.387 104 I CB 0.178 38.118 38.000 -0.100 0.000 1.404 104 I HN 0.395 nan 8.210 nan 0.000 0.528 105 A N 6.935 129.814 122.820 0.098 0.000 2.309 105 A HA 0.504 4.824 4.320 -0.000 0.000 0.298 105 A C 0.141 177.696 177.584 -0.048 0.000 1.165 105 A CA -0.521 51.554 52.037 0.063 0.000 0.821 105 A CB 0.713 19.756 19.000 0.072 0.000 1.102 105 A HN 0.756 nan 8.150 nan 0.000 0.500 106 E N 2.472 122.590 120.200 -0.136 0.000 2.244 106 E HA 0.519 4.869 4.350 -0.000 0.000 0.260 106 E C -1.803 174.742 176.600 -0.091 0.000 0.884 106 E CA -0.347 56.019 56.400 -0.055 0.000 0.777 106 E CB 0.802 30.533 29.700 0.052 0.000 1.197 106 E HN 0.506 nan 8.360 nan 0.000 0.416 107 F N 2.945 122.882 119.950 -0.021 0.000 2.397 107 F HA 0.464 4.991 4.527 -0.000 0.000 0.331 107 F C -0.472 175.257 175.800 -0.118 0.000 1.090 107 F CA -0.197 57.779 58.000 -0.040 0.000 1.065 107 F CB 1.009 39.939 39.000 -0.117 0.000 1.184 107 F HN 0.451 nan 8.300 nan 0.000 0.499 108 W N 5.077 126.396 121.300 0.030 0.000 2.533 108 W HA 0.445 5.105 4.660 -0.000 0.000 0.291 108 W C -1.406 175.026 176.519 -0.146 0.000 1.013 108 W CA -0.538 56.764 57.345 -0.071 0.000 1.436 108 W CB 0.721 30.129 29.460 -0.088 0.000 1.291 108 W HN 0.032 nan 8.180 nan 0.000 0.396 109 I N 4.329 124.867 120.570 -0.054 0.000 2.337 109 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 109 I C 0.659 176.713 176.117 -0.105 0.000 1.046 109 I CA -0.443 60.776 61.300 -0.135 0.000 1.324 109 I CB 0.339 38.217 38.000 -0.204 0.000 1.409 109 I HN 0.474 nan 8.210 nan 0.000 0.494 110 N N 5.489 124.121 118.700 -0.113 0.000 2.725 110 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 110 N C 1.125 176.208 175.510 -0.710 0.000 1.031 110 N CA 1.106 53.956 53.050 -0.333 0.000 0.720 110 N CB -0.903 37.538 38.487 -0.078 0.000 0.930 110 N HN 1.101 nan 8.380 nan 0.000 0.543 111 G N -1.807 106.615 108.800 -0.630 0.000 2.155 111 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 111 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 111 G C 0.124 175.084 174.900 0.099 0.000 0.983 111 G CA 0.947 45.862 45.100 -0.307 0.000 0.676 111 G HN 0.541 nan 8.290 nan 0.000 0.528 112 T N 2.836 117.396 114.554 0.010 0.000 2.792 112 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 112 T C -2.523 171.940 174.700 -0.394 0.000 0.990 112 T CA -0.938 61.085 62.100 -0.129 0.000 0.960 112 T CB 3.092 71.884 68.868 -0.127 0.000 0.939 112 T HN 0.132 nan 8.240 nan 0.000 0.439 113 P HA 0.322 nan 4.420 nan 0.000 0.281 113 P C -0.553 176.393 177.300 -0.589 0.000 1.252 113 P CA -0.447 61.894 63.100 -1.264 0.000 0.778 113 P CB 0.891 31.638 31.700 -1.589 0.000 0.895 114 L N 2.852 123.824 121.223 -0.418 0.000 2.448 114 L HA 0.405 4.744 4.340 -0.000 0.000 0.258 114 L C 0.788 177.555 176.870 -0.173 0.000 1.104 114 L CA -1.521 53.191 54.840 -0.214 0.000 0.800 114 L CB 0.408 42.396 42.059 -0.118 0.000 1.241 114 L HN 0.105 nan 8.230 nan 0.000 0.472 115 V N 1.000 120.853 119.914 -0.102 0.000 2.599 115 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 115 V C 0.523 176.603 176.094 -0.024 0.000 1.034 115 V CA -0.131 62.127 62.300 -0.070 0.000 1.115 115 V CB 0.178 31.971 31.823 -0.050 0.000 0.934 115 V HN 0.598 nan 8.190 nan 0.000 0.485 116 K N 4.519 124.900 120.400 -0.031 0.000 2.326 116 K HA 0.353 4.673 4.320 -0.000 0.000 0.275 116 K C -0.255 176.357 176.600 0.020 0.000 1.018 116 K CA -0.395 55.892 56.287 -0.001 0.000 0.962 116 K CB 0.525 33.012 32.500 -0.021 0.000 0.953 116 K HN 0.476 nan 8.250 nan 0.000 0.475 117 K N 0.534 120.963 120.400 0.048 0.000 2.444 117 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 117 K C -0.396 176.240 176.600 0.059 0.000 0.993 117 K CA -0.920 55.397 56.287 0.050 0.000 0.847 117 K CB 2.245 34.790 32.500 0.074 0.000 1.340 117 K HN 0.804 nan 8.250 nan 0.000 0.446 118 G N 1.010 109.843 108.800 0.054 0.000 2.542 118 G HA2 0.758 4.718 3.960 -0.000 0.000 0.311 118 G HA3 0.758 4.718 3.960 -0.000 0.000 0.311 118 G C -1.057 173.905 174.900 0.104 0.000 1.298 118 G CA -0.701 44.448 45.100 0.082 0.000 0.973 118 G HN 0.511 nan 8.290 nan 0.000 0.487 119 L N -1.034 120.309 121.223 0.199 0.000 2.582 119 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 119 L C 0.060 177.132 176.870 0.337 0.000 0.974 119 L CA -1.427 53.530 54.840 0.195 0.000 0.851 119 L CB 1.870 43.991 42.059 0.103 0.000 1.424 119 L HN 0.620 nan 8.230 nan 0.000 0.412 120 R N 1.072 121.734 120.500 0.269 0.000 3.092 120 R HA -0.202 4.138 4.340 -0.000 0.000 0.245 120 R C -0.286 176.267 176.300 0.422 0.000 0.881 120 R CA 0.876 57.140 56.100 0.273 0.000 0.614 120 R CB -1.203 29.091 30.300 -0.010 0.000 1.128 120 R HN 0.895 nan 8.270 nan 0.000 0.483 121 Q N 0.458 120.404 119.800 0.244 0.000 2.297 121 Q HA 0.253 4.593 4.340 -0.000 0.000 0.267 121 Q C 1.111 177.169 176.000 0.096 0.000 1.006 121 Q CA 1.162 57.035 55.803 0.116 0.000 0.896 121 Q CB 0.646 29.412 28.738 0.047 0.000 1.186 121 Q HN 0.553 nan 8.270 nan 0.000 0.392 122 G N 3.229 112.023 108.800 -0.010 0.000 2.137 122 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.237 122 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.237 122 G C -0.712 174.158 174.900 -0.050 0.000 1.002 122 G CA 0.329 45.383 45.100 -0.077 0.000 0.702 122 G HN 0.690 nan 8.290 nan 0.000 0.515 123 Y N -0.525 119.747 120.300 -0.047 0.000 2.488 123 Y HA 0.748 5.298 4.550 -0.000 0.000 0.325 123 Y C -0.482 175.371 175.900 -0.078 0.000 1.204 123 Y CA -1.649 56.488 58.100 0.060 0.000 1.229 123 Y CB 1.048 39.628 38.460 0.200 0.000 1.274 123 Y HN 0.023 nan 8.280 nan 0.000 0.493 124 F N 3.614 123.468 119.950 -0.160 0.000 2.539 124 F HA 0.393 4.920 4.527 -0.000 0.000 0.318 124 F C -0.494 175.254 175.800 -0.086 0.000 1.135 124 F CA -1.158 56.861 58.000 0.032 0.000 0.915 124 F CB 1.619 40.587 39.000 -0.052 0.000 1.176 124 F HN 0.381 nan 8.300 nan 0.000 0.440 125 V N 2.721 122.882 119.914 0.412 0.000 2.508 125 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 125 V C 0.388 176.647 176.094 0.276 0.000 1.041 125 V CA -0.537 61.973 62.300 0.350 0.000 1.016 125 V CB 0.580 32.510 31.823 0.177 0.000 0.984 125 V HN 0.639 nan 8.190 nan 0.000 0.478 126 E N 3.971 124.316 120.200 0.241 0.000 2.467 126 E HA 0.287 4.637 4.350 -0.000 0.000 0.264 126 E C 0.488 177.231 176.600 0.237 0.000 1.020 126 E CA 0.796 57.306 56.400 0.183 0.000 0.945 126 E CB 0.992 30.772 29.700 0.133 0.000 0.942 126 E HN 1.070 nan 8.360 nan 0.000 0.449 127 A N 2.104 125.014 122.820 0.149 0.000 2.239 127 A HA 0.309 4.629 4.320 -0.000 0.000 0.303 127 A C -0.203 177.429 177.584 0.080 0.000 1.114 127 A CA -0.370 51.752 52.037 0.142 0.000 0.871 127 A CB 0.386 19.448 19.000 0.103 0.000 1.201 127 A HN 0.683 nan 8.150 nan 0.000 0.506 128 Q N -1.178 118.657 119.800 0.059 0.000 2.455 128 Q HA -0.121 4.219 4.340 -0.000 0.000 0.343 128 Q C -2.394 173.632 176.000 0.043 0.000 1.458 128 Q CA 0.557 56.387 55.803 0.044 0.000 0.923 128 Q CB -1.457 27.308 28.738 0.044 0.000 1.149 128 Q HN 0.683 nan 8.270 nan 0.000 0.357 129 P HA 0.407 nan 4.420 nan 0.000 0.289 129 P C -0.924 176.248 177.300 -0.215 0.000 1.300 129 P CA -0.620 62.308 63.100 -0.286 0.000 0.828 129 P CB 1.197 32.189 31.700 -1.180 0.000 1.235 130 K N 0.521 120.739 120.400 -0.303 0.000 2.572 130 K HA 0.500 4.820 4.320 -0.000 0.000 0.244 130 K C -0.859 175.550 176.600 -0.318 0.000 0.965 130 K CA -0.241 55.815 56.287 -0.385 0.000 0.943 130 K CB -0.199 31.911 32.500 -0.650 0.000 1.154 130 K HN 0.332 nan 8.250 nan 0.000 0.447 131 I N 5.323 125.721 120.570 -0.285 0.000 2.307 131 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 131 I C -0.253 175.709 176.117 -0.257 0.000 1.021 131 I CA -1.114 60.003 61.300 -0.305 0.000 1.224 131 I CB 1.226 39.073 38.000 -0.255 0.000 1.376 131 I HN 0.274 nan 8.210 nan 0.000 0.470 132 V N 6.151 125.899 119.914 -0.277 0.000 2.667 132 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 132 V C -1.105 174.826 176.094 -0.271 0.000 1.048 132 V CA -0.695 61.487 62.300 -0.197 0.000 0.928 132 V CB 2.176 33.908 31.823 -0.152 0.000 1.004 132 V HN 0.493 nan 8.190 nan 0.000 0.444 133 L N 4.549 125.671 121.223 -0.168 0.000 2.341 133 L HA 0.933 5.273 4.340 -0.000 0.000 0.278 133 L C 0.952 177.699 176.870 -0.205 0.000 1.005 133 L CA 1.254 55.980 54.840 -0.191 0.000 0.818 133 L CB 1.322 43.367 42.059 -0.022 0.000 1.259 133 L HN 1.266 nan 8.230 nan 0.000 0.418 134 G N 1.584 110.073 108.800 -0.518 0.000 2.213 134 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 134 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 134 G C 0.229 174.935 174.900 -0.324 0.000 0.991 134 G CA -0.161 44.579 45.100 -0.600 0.000 0.629 134 G HN 0.475 nan 8.290 nan 0.000 0.517 135 Q N -0.611 118.949 119.800 -0.401 0.000 2.565 135 Q HA 0.575 4.915 4.340 -0.000 0.000 0.294 135 Q C -1.458 174.313 176.000 -0.381 0.000 1.005 135 Q CA -0.747 54.734 55.803 -0.538 0.000 0.771 135 Q CB 1.659 29.548 28.738 -1.415 0.000 1.486 135 Q HN 0.237 nan 8.270 nan 0.000 0.422 136 E N 1.761 121.823 120.200 -0.229 0.000 2.145 136 E HA 0.225 4.575 4.350 -0.000 0.000 0.262 136 E C -1.081 175.553 176.600 0.057 0.000 0.883 136 E CA -0.326 56.040 56.400 -0.057 0.000 0.748 136 E CB 1.064 30.788 29.700 0.039 0.000 1.140 136 E HN 0.452 nan 8.360 nan 0.000 0.417 137 Q N 2.474 122.318 119.800 0.074 0.000 2.337 137 Q HA 0.081 4.421 4.340 -0.000 0.000 0.270 137 Q C -0.243 175.799 176.000 0.070 0.000 1.002 137 Q CA 0.282 56.187 55.803 0.171 0.000 0.888 137 Q CB 0.831 29.634 28.738 0.108 0.000 1.222 137 Q HN 0.342 nan 8.270 nan 0.000 0.400 138 D N 0.054 120.490 120.400 0.060 0.000 2.503 138 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 138 D C -0.397 175.909 176.300 0.009 0.000 1.183 138 D CA 0.298 54.306 54.000 0.013 0.000 0.827 138 D CB 0.719 41.523 40.800 0.007 0.000 1.034 138 D HN 0.484 nan 8.370 nan 0.000 0.510 139 S N -1.205 114.505 115.700 0.017 0.000 2.705 139 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 139 S C -0.892 173.758 174.600 0.083 0.000 1.174 139 S CA -0.811 57.407 58.200 0.030 0.000 0.823 139 S CB 1.119 64.309 63.200 -0.016 0.000 1.162 139 S HN -0.062 nan 8.310 nan 0.000 0.487 140 Y N 1.944 122.214 120.300 -0.050 0.000 2.517 140 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 140 Y C 1.466 177.330 175.900 -0.059 0.000 1.247 140 Y CA 0.475 58.545 58.100 -0.050 0.000 1.774 140 Y CB -0.797 37.636 38.460 -0.046 0.000 1.641 140 Y HN 1.377 nan 8.280 nan 0.000 0.457 141 G N 2.316 111.000 108.800 -0.194 0.000 2.175 141 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 141 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 141 G C 0.409 175.197 174.900 -0.186 0.000 0.982 141 G CA -0.005 44.967 45.100 -0.214 0.000 0.641 141 G HN 1.191 nan 8.290 nan 0.000 0.527 142 G N -1.585 107.075 108.800 -0.235 0.000 3.107 142 G HA2 0.612 4.572 3.960 -0.000 0.000 0.233 142 G HA3 0.612 4.572 3.960 -0.000 0.000 0.233 142 G C 0.111 174.721 174.900 -0.484 0.000 1.168 142 G CA 0.315 45.045 45.100 -0.617 0.000 0.801 142 G HN 0.832 nan 8.290 nan 0.000 0.605 143 K N 0.072 120.186 120.400 -0.477 0.000 3.419 143 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 143 K C -0.691 175.894 176.600 -0.026 0.000 0.973 143 K CA 0.324 56.485 56.287 -0.210 0.000 0.749 143 K CB -1.147 31.297 32.500 -0.093 0.000 1.403 143 K HN 0.201 nan 8.250 nan 0.000 0.456 144 F N 0.705 120.617 119.950 -0.063 0.000 2.459 144 F HA 0.159 4.686 4.527 -0.000 0.000 0.346 144 F C 1.308 177.096 175.800 -0.020 0.000 1.128 144 F CA -0.943 57.025 58.000 -0.054 0.000 1.268 144 F CB 0.399 39.357 39.000 -0.069 0.000 1.161 144 F HN 0.042 nan 8.300 nan 0.000 0.583 145 D N 2.135 122.655 120.400 0.200 0.000 2.308 145 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 145 D C 1.111 177.474 176.300 0.105 0.000 1.059 145 D CA -0.404 53.667 54.000 0.118 0.000 0.830 145 D CB 1.357 42.211 40.800 0.089 0.000 1.161 145 D HN 0.622 nan 8.370 nan 0.000 0.494 146 R N 2.020 122.574 120.500 0.090 0.000 2.120 146 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 146 R C 1.408 177.745 176.300 0.061 0.000 1.123 146 R CA 1.699 57.843 56.100 0.073 0.000 0.975 146 R CB 0.007 30.345 30.300 0.064 0.000 0.866 146 R HN 0.379 nan 8.270 nan 0.000 0.446 147 S N -0.446 115.294 115.700 0.068 0.000 2.603 147 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 147 S C 1.200 175.862 174.600 0.102 0.000 0.972 147 S CA 0.422 58.665 58.200 0.071 0.000 0.935 147 S CB 0.260 63.500 63.200 0.066 0.000 0.769 147 S HN 0.492 nan 8.310 nan 0.000 0.536 148 Q N 1.376 121.248 119.800 0.119 0.000 2.189 148 Q HA 0.200 4.540 4.340 -0.000 0.000 0.223 148 Q C -0.027 176.058 176.000 0.142 0.000 0.828 148 Q CA -0.116 55.796 55.803 0.181 0.000 0.967 148 Q CB 0.877 29.756 28.738 0.235 0.000 1.139 148 Q HN 0.679 nan 8.270 nan 0.000 0.497 149 S N 0.396 116.136 115.700 0.067 0.000 2.560 149 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 149 S C -0.362 174.229 174.600 -0.014 0.000 1.327 149 S CA -0.577 57.626 58.200 0.005 0.000 1.055 149 S CB 0.409 63.602 63.200 -0.011 0.000 0.868 149 S HN 0.247 nan 8.310 nan 0.000 0.506 150 F N 3.857 123.656 119.950 -0.252 0.000 2.411 150 F HA 0.564 5.091 4.527 -0.000 0.000 0.350 150 F C -0.249 175.309 175.800 -0.403 0.000 1.114 150 F CA -0.892 56.860 58.000 -0.414 0.000 1.135 150 F CB 1.159 39.874 39.000 -0.475 0.000 1.120 150 F HN 0.611 nan 8.300 nan 0.000 0.495 151 V N 7.183 126.443 119.914 -1.091 0.000 2.443 151 V HA 0.994 5.114 4.120 -0.000 0.000 0.293 151 V C -0.444 174.997 176.094 -1.087 0.000 1.021 151 V CA 0.628 62.476 62.300 -0.753 0.000 0.848 151 V CB 0.639 32.243 31.823 -0.365 0.000 0.998 151 V HN 1.308 nan 8.190 nan 0.000 0.424 152 G N 5.297 113.665 108.800 -0.719 0.000 2.441 152 G HA2 0.263 4.223 3.960 -0.000 0.000 0.222 152 G HA3 0.263 4.223 3.960 -0.000 0.000 0.222 152 G C -1.277 173.756 174.900 0.221 0.000 1.254 152 G CA -0.275 44.566 45.100 -0.433 0.000 0.959 152 G HN 0.813 nan 8.290 nan 0.000 0.474 153 E N -0.576 119.894 120.200 0.450 0.000 2.256 153 E HA 0.721 5.071 4.350 -0.000 0.000 0.267 153 E C -0.945 176.121 176.600 0.777 0.000 0.892 153 E CA -0.740 56.065 56.400 0.674 0.000 0.775 153 E CB 2.822 32.917 29.700 0.658 0.000 1.207 153 E HN 0.413 nan 8.360 nan 0.000 0.420 154 I N 1.099 122.068 120.570 0.665 0.000 2.619 154 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 154 I C -0.059 176.211 176.117 0.255 0.000 1.100 154 I CA -0.653 60.908 61.300 0.434 0.000 1.043 154 I CB 2.250 40.403 38.000 0.254 0.000 1.239 154 I HN 0.680 nan 8.210 nan 0.000 0.420 155 G N 2.032 110.823 108.800 -0.015 0.000 2.687 155 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 155 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 155 G C -1.206 173.149 174.900 -0.909 0.000 1.420 155 G CA -0.478 44.283 45.100 -0.564 0.000 0.796 155 G HN 0.550 nan 8.290 nan 0.000 0.485 156 D N -0.951 118.527 120.400 -1.537 0.000 2.692 156 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 156 D C 0.280 176.299 176.300 -0.469 0.000 1.172 156 D CA 0.504 53.976 54.000 -0.880 0.000 0.636 156 D CB -0.585 40.132 40.800 -0.139 0.000 1.028 156 D HN 0.296 nan 8.370 nan 0.000 0.419 157 L N 0.677 121.416 121.223 -0.805 0.000 2.331 157 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 157 L C -0.652 176.063 176.870 -0.259 0.000 1.106 157 L CA -0.257 54.489 54.840 -0.157 0.000 0.824 157 L CB -0.024 42.053 42.059 0.031 0.000 1.142 157 L HN 0.100 nan 8.230 nan 0.000 0.443 158 Y N 5.167 125.480 120.300 0.021 0.000 2.504 158 Y HA 0.566 5.116 4.550 -0.000 0.000 0.344 158 Y C -0.134 175.538 175.900 -0.381 0.000 1.023 158 Y CA -0.652 57.272 58.100 -0.294 0.000 1.020 158 Y CB 1.987 40.074 38.460 -0.622 0.000 1.282 158 Y HN 0.591 nan 8.280 nan 0.000 0.454 159 M N 3.965 123.378 119.600 -0.311 0.000 2.183 159 M HA 0.414 4.894 4.480 -0.000 0.000 0.277 159 M C -2.136 174.129 176.300 -0.058 0.000 0.995 159 M CA -0.265 55.009 55.300 -0.044 0.000 0.969 159 M CB 1.628 34.287 32.600 0.099 0.000 1.659 159 M HN 0.704 nan 8.290 nan 0.000 0.462 160 W N 2.777 124.202 121.300 0.209 0.000 2.509 160 W HA 0.288 4.948 4.660 -0.000 0.000 0.351 160 W C 0.455 177.096 176.519 0.204 0.000 1.107 160 W CA -0.387 57.065 57.345 0.177 0.000 1.264 160 W CB 1.170 30.706 29.460 0.126 0.000 1.312 160 W HN 0.686 nan 8.180 nan 0.000 0.608 161 D N -0.830 119.821 120.400 0.418 0.000 2.339 161 D HA -0.033 4.607 4.640 -0.000 0.000 0.217 161 D C 0.544 177.011 176.300 0.277 0.000 1.050 161 D CA 0.122 54.321 54.000 0.332 0.000 0.856 161 D CB -0.064 40.888 40.800 0.252 0.000 0.922 161 D HN 0.105 nan 8.370 nan 0.000 0.518 162 S N -1.113 114.737 115.700 0.249 0.000 2.726 162 S HA 0.614 5.084 4.470 -0.000 0.000 0.308 162 S C -0.294 174.334 174.600 0.045 0.000 1.115 162 S CA -0.928 57.341 58.200 0.115 0.000 0.965 162 S CB 1.857 65.093 63.200 0.060 0.000 1.145 162 S HN -0.098 nan 8.310 nan 0.000 0.532 163 V N 2.308 122.194 119.914 -0.046 0.000 2.320 163 V HA 0.297 4.417 4.120 -0.000 0.000 0.265 163 V C -0.421 175.569 176.094 -0.173 0.000 1.048 163 V CA -0.584 61.647 62.300 -0.115 0.000 0.865 163 V CB 0.159 31.900 31.823 -0.136 0.000 1.043 163 V HN 0.687 nan 8.190 nan 0.000 0.474 164 L N 9.638 130.702 121.223 -0.264 0.000 2.485 164 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 164 L C -1.528 175.151 176.870 -0.318 0.000 1.207 164 L CA -0.458 54.160 54.840 -0.371 0.000 0.855 164 L CB 0.155 41.858 42.059 -0.593 0.000 1.114 164 L HN 0.444 nan 8.230 nan 0.000 0.485 165 P HA 0.267 nan 4.420 nan 0.000 0.279 165 P C -2.386 174.716 177.300 -0.331 0.000 1.252 165 P CA -1.757 61.203 63.100 -0.233 0.000 0.811 165 P CB 0.586 32.183 31.700 -0.170 0.000 1.035 166 P HA -0.259 nan 4.420 nan 0.000 0.219 166 P C 1.520 178.597 177.300 -0.371 0.000 1.158 166 P CA 1.963 64.806 63.100 -0.428 0.000 0.895 166 P CB -0.126 31.516 31.700 -0.098 0.000 0.792 167 E N -1.035 119.030 120.200 -0.224 0.000 2.204 167 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 167 E C 1.375 177.849 176.600 -0.209 0.000 0.990 167 E CA 1.302 57.597 56.400 -0.175 0.000 0.821 167 E CB -1.523 28.110 29.700 -0.112 0.000 0.750 167 E HN 0.295 nan 8.360 nan 0.000 0.477 168 N N 0.681 119.216 118.700 -0.276 0.000 2.354 168 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 168 N C 1.801 177.096 175.510 -0.358 0.000 1.021 168 N CA 0.521 53.383 53.050 -0.313 0.000 0.887 168 N CB 0.006 38.261 38.487 -0.386 0.000 0.974 168 N HN 0.178 nan 8.380 nan 0.000 0.437 169 I N 0.837 121.140 120.570 -0.445 0.000 2.193 169 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 169 I C 2.033 178.018 176.117 -0.220 0.000 1.084 169 I CA 0.783 61.812 61.300 -0.452 0.000 1.365 169 I CB -0.897 36.549 38.000 -0.922 0.000 1.064 169 I HN 0.074 nan 8.210 nan 0.000 0.410 170 L N 0.166 121.257 121.223 -0.220 0.000 2.131 170 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 170 L C 2.644 179.510 176.870 -0.007 0.000 1.092 170 L CA 0.933 55.758 54.840 -0.026 0.000 0.759 170 L CB -0.486 41.561 42.059 -0.021 0.000 0.903 170 L HN 0.152 nan 8.230 nan 0.000 0.435 171 S N -0.337 115.314 115.700 -0.081 0.000 2.355 171 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 171 S C 2.235 176.788 174.600 -0.078 0.000 1.031 171 S CA 1.129 59.281 58.200 -0.081 0.000 0.993 171 S CB -0.245 62.898 63.200 -0.096 0.000 0.859 171 S HN 0.503 nan 8.310 nan 0.000 0.453 172 A N 0.687 123.475 122.820 -0.054 0.000 1.883 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 172 A C 1.982 179.523 177.584 -0.072 0.000 1.186 172 A CA 1.829 53.874 52.037 0.013 0.000 0.624 172 A CB -1.063 18.033 19.000 0.161 0.000 0.822 172 A HN 0.598 nan 8.150 nan 0.000 0.444 173 Y N 0.648 120.752 120.300 -0.327 0.000 2.224 173 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 173 Y C 2.155 177.817 175.900 -0.397 0.000 1.146 173 Y CA 2.195 59.836 58.100 -0.765 0.000 1.182 173 Y CB -0.463 37.739 38.460 -0.429 0.000 0.983 173 Y HN 0.460 nan 8.280 nan 0.000 0.524 174 Q N -0.655 118.919 119.800 -0.376 0.000 2.444 174 Q HA 0.186 4.526 4.340 -0.000 0.000 0.206 174 Q C 1.343 177.194 176.000 -0.248 0.000 0.948 174 Q CA 0.602 56.187 55.803 -0.362 0.000 0.946 174 Q CB 0.212 28.837 28.738 -0.190 0.000 1.027 174 Q HN 0.677 nan 8.270 nan 0.000 0.513 175 G N 0.902 109.581 108.800 -0.201 0.000 2.159 175 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 175 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 175 G C 0.372 175.231 174.900 -0.068 0.000 0.986 175 G CA 0.332 45.362 45.100 -0.118 0.000 0.651 175 G HN 0.356 nan 8.290 nan 0.000 0.523 176 T N -0.378 114.131 114.554 -0.075 0.000 3.504 176 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 176 T C -2.005 172.659 174.700 -0.060 0.000 1.530 176 T CA -0.993 61.076 62.100 -0.052 0.000 1.652 176 T CB 2.441 71.281 68.868 -0.047 0.000 0.895 176 T HN 0.303 nan 8.240 nan 0.000 0.674 177 P HA 0.340 nan 4.420 nan 0.000 0.274 177 P C -0.239 177.057 177.300 -0.006 0.000 1.237 177 P CA -0.654 62.391 63.100 -0.092 0.000 0.793 177 P CB 1.028 32.509 31.700 -0.365 0.000 0.977 178 L N 3.958 125.249 121.223 0.114 0.000 2.417 178 L HA 0.305 4.645 4.340 -0.000 0.000 0.268 178 L C -1.937 175.165 176.870 0.387 0.000 1.158 178 L CA -1.518 53.437 54.840 0.192 0.000 0.819 178 L CB -0.712 41.411 42.059 0.108 0.000 1.112 178 L HN 0.306 nan 8.230 nan 0.000 0.458 179 P HA 0.124 nan 4.420 nan 0.000 0.264 179 P C -1.091 176.373 177.300 0.274 0.000 1.193 179 P CA -0.026 63.212 63.100 0.230 0.000 0.763 179 P CB 0.611 32.411 31.700 0.165 0.000 0.810 180 A N 3.395 126.206 122.820 -0.014 0.000 2.293 180 A HA 0.355 4.675 4.320 -0.000 0.000 0.302 180 A C 0.895 178.417 177.584 -0.103 0.000 1.119 180 A CA -0.373 51.368 52.037 -0.492 0.000 0.823 180 A CB 0.233 18.719 19.000 -0.857 0.000 1.097 180 A HN 0.653 nan 8.150 nan 0.000 0.491 181 N N 0.393 119.072 118.700 -0.036 0.000 2.197 181 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 181 N C 0.502 176.054 175.510 0.070 0.000 1.148 181 N CA 0.473 53.561 53.050 0.064 0.000 0.883 181 N CB 0.051 38.616 38.487 0.130 0.000 1.012 181 N HN 0.513 nan 8.380 nan 0.000 0.507 182 I N -1.114 119.489 120.570 0.056 0.000 3.616 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.296 182 I C -0.573 175.600 176.117 0.094 0.000 1.226 182 I CA 0.223 61.584 61.300 0.102 0.000 1.394 182 I CB 0.455 38.545 38.000 0.152 0.000 1.171 182 I HN 0.003 nan 8.210 nan 0.000 0.442 183 L N 0.849 122.096 121.223 0.040 0.000 2.543 183 L HA 0.447 4.787 4.340 -0.000 0.000 0.265 183 L C -1.465 175.393 176.870 -0.020 0.000 0.945 183 L CA -0.261 54.617 54.840 0.063 0.000 0.869 183 L CB 1.809 43.948 42.059 0.133 0.000 1.294 183 L HN -0.087 nan 8.230 nan 0.000 0.405 184 D N 2.108 122.509 120.400 0.002 0.000 2.757 184 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 184 D C 0.218 176.466 176.300 -0.087 0.000 1.168 184 D CA -0.404 53.569 54.000 -0.046 0.000 0.870 184 D CB 1.583 42.427 40.800 0.072 0.000 1.411 184 D HN 0.647 nan 8.370 nan 0.000 0.525 185 W N 3.311 124.213 121.300 -0.663 0.000 2.392 185 W HA -0.118 4.542 4.660 -0.000 0.000 0.279 185 W C 0.968 177.384 176.519 -0.173 0.000 1.225 185 W CA 0.723 57.794 57.345 -0.456 0.000 1.233 185 W CB 0.519 29.576 29.460 -0.673 0.000 1.122 185 W HN 0.573 nan 8.180 nan 0.000 0.561 186 Q N -0.480 119.343 119.800 0.038 0.000 2.365 186 Q HA 0.148 4.488 4.340 -0.000 0.000 0.203 186 Q C 0.390 176.392 176.000 0.004 0.000 0.929 186 Q CA 0.386 56.212 55.803 0.038 0.000 0.948 186 Q CB 0.394 29.223 28.738 0.152 0.000 1.043 186 Q HN 0.102 nan 8.270 nan 0.000 0.505 187 A N 0.907 123.723 122.820 -0.007 0.000 3.411 187 A HA 0.286 4.606 4.320 -0.000 0.000 0.238 187 A C -1.207 176.420 177.584 0.071 0.000 1.140 187 A CA -0.571 51.493 52.037 0.046 0.000 0.980 187 A CB 0.043 19.083 19.000 0.067 0.000 1.371 187 A HN 0.195 nan 8.150 nan 0.000 0.700 188 L N 0.591 121.810 121.223 -0.007 0.000 2.350 188 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 188 L C -0.067 176.848 176.870 0.074 0.000 1.099 188 L CA -0.091 54.774 54.840 0.041 0.000 0.808 188 L CB 1.112 43.118 42.059 -0.088 0.000 1.149 188 L HN 0.418 nan 8.230 nan 0.000 0.442 189 N N 3.073 121.807 118.700 0.057 0.000 2.706 189 N HA 0.312 5.052 4.740 -0.000 0.000 0.240 189 N C -1.516 173.993 175.510 -0.000 0.000 1.039 189 N CA -0.327 52.648 53.050 -0.125 0.000 0.888 189 N CB 0.222 38.583 38.487 -0.210 0.000 1.128 189 N HN 0.466 nan 8.380 nan 0.000 0.512 190 Y N -0.491 119.761 120.300 -0.079 0.000 2.659 190 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 190 Y C -0.625 175.225 175.900 -0.083 0.000 1.064 190 Y CA -1.097 56.970 58.100 -0.055 0.000 1.141 190 Y CB 1.326 39.798 38.460 0.020 0.000 1.316 190 Y HN 0.112 nan 8.280 nan 0.000 0.509 191 E N 1.923 122.173 120.200 0.084 0.000 2.502 191 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 191 E C -1.307 175.284 176.600 -0.015 0.000 0.974 191 E CA -0.331 56.055 56.400 -0.023 0.000 0.795 191 E CB 1.618 31.285 29.700 -0.056 0.000 1.385 191 E HN 0.597 nan 8.360 nan 0.000 0.400 192 I N 3.259 123.850 120.570 0.036 0.000 2.587 192 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 192 I C 0.236 176.268 176.117 -0.140 0.000 1.134 192 I CA 0.361 61.616 61.300 -0.075 0.000 1.410 192 I CB 0.143 38.147 38.000 0.006 0.000 1.392 192 I HN 0.168 nan 8.210 nan 0.000 0.545 193 R N 5.530 125.865 120.500 -0.274 0.000 2.422 193 R HA 0.600 4.940 4.340 -0.000 0.000 0.307 193 R C 0.049 176.212 176.300 -0.228 0.000 1.004 193 R CA -0.359 55.559 56.100 -0.303 0.000 0.882 193 R CB 1.308 31.273 30.300 -0.558 0.000 1.164 193 R HN 0.957 nan 8.270 nan 0.000 0.489 194 G N 1.976 110.737 108.800 -0.064 0.000 2.428 194 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.202 194 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.202 194 G C -1.626 173.337 174.900 0.104 0.000 1.247 194 G CA -0.711 44.412 45.100 0.038 0.000 1.020 194 G HN 0.393 nan 8.290 nan 0.000 0.529 195 Y N 1.408 121.700 120.300 -0.014 0.000 2.600 195 Y HA 0.570 5.120 4.550 -0.000 0.000 0.351 195 Y C 0.362 176.229 175.900 -0.055 0.000 1.042 195 Y CA -1.043 57.044 58.100 -0.021 0.000 1.333 195 Y CB 0.462 38.926 38.460 0.007 0.000 1.172 195 Y HN 1.366 nan 8.280 nan 0.000 0.517 196 V N 7.672 127.570 119.914 -0.027 0.000 2.577 196 V HA 0.497 4.617 4.120 -0.000 0.000 0.294 196 V C -1.460 174.549 176.094 -0.142 0.000 1.052 196 V CA -0.767 61.358 62.300 -0.292 0.000 0.891 196 V CB 1.045 32.536 31.823 -0.555 0.000 1.017 196 V HN 0.421 nan 8.190 nan 0.000 0.436 197 I N 6.335 126.822 120.570 -0.140 0.000 2.577 197 I HA 0.510 4.680 4.170 -0.000 0.000 0.300 197 I C 0.290 176.416 176.117 0.015 0.000 0.990 197 I CA -0.750 60.542 61.300 -0.012 0.000 1.283 197 I CB 1.708 39.712 38.000 0.007 0.000 1.411 197 I HN 0.557 nan 8.210 nan 0.000 0.515 198 I N 4.843 125.435 120.570 0.037 0.000 2.378 198 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 198 I C 0.049 176.171 176.117 0.008 0.000 0.992 198 I CA -0.600 60.705 61.300 0.008 0.000 1.154 198 I CB 1.187 39.169 38.000 -0.030 0.000 1.315 198 I HN 0.404 nan 8.210 nan 0.000 0.448 199 K N 6.792 127.201 120.400 0.015 0.000 2.495 199 K HA 0.580 4.900 4.320 -0.000 0.000 0.268 199 K C -2.742 173.868 176.600 0.018 0.000 1.008 199 K CA -1.740 54.564 56.287 0.029 0.000 0.882 199 K CB 2.376 34.913 32.500 0.061 0.000 1.443 199 K HN 0.188 nan 8.250 nan 0.000 0.447 200 P HA 0.121 nan 4.420 nan 0.000 0.274 200 P C -0.339 176.939 177.300 -0.038 0.000 1.231 200 P CA -0.623 62.471 63.100 -0.011 0.000 0.790 200 P CB 0.602 32.298 31.700 -0.006 0.000 0.951 201 L N 4.354 125.507 121.223 -0.117 0.000 2.363 201 L HA 0.054 4.394 4.340 -0.000 0.000 0.286 201 L C 1.037 177.743 176.870 -0.273 0.000 1.106 201 L CA 0.222 54.872 54.840 -0.317 0.000 0.859 201 L CB -0.210 41.604 42.059 -0.409 0.000 1.223 201 L HN 0.229 nan 8.230 nan 0.000 0.446 202 V N 2.858 122.661 119.914 -0.185 0.000 3.471 202 V HA 0.068 4.188 4.120 -0.000 0.000 0.258 202 V C 1.085 177.217 176.094 0.063 0.000 1.192 202 V CA 0.305 62.595 62.300 -0.017 0.000 1.116 202 V CB -0.548 31.340 31.823 0.108 0.000 0.792 202 V HN 0.887 nan 8.190 nan 0.000 0.459 203 W N 0.056 121.390 121.300 0.057 0.000 3.325 203 W HA 0.702 5.362 4.660 -0.000 0.000 0.370 203 W C -0.264 176.229 176.519 -0.043 0.000 1.169 203 W CA -0.424 56.922 57.345 0.001 0.000 1.874 203 W CB -0.607 28.833 29.460 -0.033 0.000 1.076 203 W HN 0.100 nan 8.180 nan 0.000 0.684 204 V N 0.000 119.883 119.914 -0.051 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.264 62.300 -0.059 0.000 1.235 204 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556