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 3pb3_1_B DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDM GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESMP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADMAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSMWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.921 176.870 0.084 0.000 1.165 2 L CA 0.000 54.881 54.840 0.068 0.000 0.813 2 L CB 0.000 42.101 42.059 0.071 0.000 0.961 3 I N -0.273 120.354 120.570 0.096 0.000 3.067 3 I HA 0.670 4.841 4.170 0.001 0.000 0.312 3 I C -1.211 174.994 176.117 0.148 0.000 1.073 3 I CA -1.050 60.326 61.300 0.127 0.000 1.016 3 I CB 2.285 40.354 38.000 0.116 0.000 1.227 3 I HN 0.405 nan 8.210 nan 0.000 0.456 4 L N 2.982 124.325 121.223 0.200 0.000 2.295 4 L HA 0.509 4.850 4.340 0.001 0.000 0.285 4 L C -0.532 176.452 176.870 0.189 0.000 1.035 4 L CA -0.713 54.256 54.840 0.216 0.000 0.806 4 L CB 1.227 43.463 42.059 0.294 0.000 1.214 4 L HN 0.531 nan 8.230 nan 0.000 0.426 5 K N 3.475 123.956 120.400 0.135 0.000 2.527 5 K HA 0.464 4.785 4.320 0.001 0.000 0.240 5 K C 0.432 177.077 176.600 0.075 0.000 0.989 5 K CA 0.017 56.368 56.287 0.107 0.000 0.985 5 K CB 1.433 33.980 32.500 0.077 0.000 1.221 5 K HN 0.836 nan 8.250 nan 0.000 0.458 6 G N 2.468 111.324 108.800 0.094 0.000 2.591 6 G HA2 -0.420 3.541 3.960 0.001 0.000 0.298 6 G HA3 -0.420 3.541 3.960 0.001 0.000 0.298 6 G C 0.767 175.651 174.900 -0.026 0.000 1.195 6 G CA 0.801 45.924 45.100 0.038 0.000 0.989 6 G HN 0.526 nan 8.290 nan 0.000 0.551 7 T N -1.151 113.264 114.554 -0.231 0.000 3.107 7 T HA 0.413 4.764 4.350 0.001 0.000 0.249 7 T C 0.764 175.246 174.700 -0.363 0.000 1.096 7 T CA 1.475 63.169 62.100 -0.676 0.000 1.012 7 T CB 0.181 68.460 68.868 -0.981 0.000 0.977 7 T HN 0.686 nan 8.240 nan 0.000 0.527 8 K N 1.707 122.040 120.400 -0.111 0.000 2.185 8 K HA 0.390 4.711 4.320 0.001 0.000 0.269 8 K C -0.920 175.716 176.600 0.060 0.000 0.987 8 K CA -0.456 55.818 56.287 -0.022 0.000 0.865 8 K CB 1.069 33.558 32.500 -0.018 0.000 1.090 8 K HN -0.017 nan 8.250 nan 0.000 0.450 9 T N 3.520 118.123 114.554 0.081 0.000 2.794 9 T HA 0.301 4.652 4.350 0.001 0.000 0.296 9 T C -0.403 174.340 174.700 0.072 0.000 0.949 9 T CA -0.623 61.535 62.100 0.097 0.000 1.101 9 T CB 0.651 69.581 68.868 0.103 0.000 0.905 9 T HN 0.470 nan 8.240 nan 0.000 0.516 10 V N 0.497 120.457 119.914 0.076 0.000 3.102 10 V HA 0.696 4.816 4.120 0.001 0.000 0.312 10 V C -0.843 175.288 176.094 0.063 0.000 1.135 10 V CA -1.390 60.947 62.300 0.062 0.000 1.022 10 V CB 2.266 34.123 31.823 0.056 0.000 1.056 10 V HN 0.639 nan 8.190 nan 0.000 0.436 11 D N 1.174 121.607 120.400 0.054 0.000 2.264 11 D HA 0.563 5.204 4.640 0.001 0.000 0.250 11 D C -0.886 175.442 176.300 0.046 0.000 1.113 11 D CA -0.036 53.995 54.000 0.052 0.000 0.871 11 D CB 1.561 42.392 40.800 0.051 0.000 1.167 11 D HN 0.768 nan 8.370 nan 0.000 0.447 12 L N 3.450 124.696 121.223 0.039 0.000 2.325 12 L HA 0.450 4.790 4.340 0.001 0.000 0.281 12 L C -0.256 176.616 176.870 0.004 0.000 1.004 12 L CA -0.383 54.473 54.840 0.027 0.000 0.823 12 L CB 1.300 43.379 42.059 0.034 0.000 1.236 12 L HN 0.494 nan 8.230 nan 0.000 0.415 13 S N 3.002 118.706 115.700 0.007 0.000 2.632 13 S HA 0.310 4.781 4.470 0.001 0.000 0.267 13 S C 1.040 175.618 174.600 -0.037 0.000 1.276 13 S CA -0.318 57.885 58.200 0.004 0.000 0.998 13 S CB 1.380 64.602 63.200 0.036 0.000 0.953 13 S HN 0.660 nan 8.310 nan 0.000 0.547 14 K N 0.905 121.272 120.400 -0.055 0.000 2.063 14 K HA -0.139 4.182 4.320 0.001 0.000 0.208 14 K C 1.316 177.899 176.600 -0.028 0.000 1.048 14 K CA 2.123 58.362 56.287 -0.080 0.000 0.928 14 K CB -0.759 31.714 32.500 -0.046 0.000 0.713 14 K HN 0.705 nan 8.250 nan 0.000 0.442 15 D N 0.458 120.861 120.400 0.006 0.000 2.117 15 D HA -0.138 4.502 4.640 0.001 0.000 0.197 15 D C 1.756 178.048 176.300 -0.014 0.000 0.987 15 D CA 1.165 55.167 54.000 0.003 0.000 0.829 15 D CB -0.050 40.761 40.800 0.018 0.000 0.961 15 D HN 0.444 nan 8.370 nan 0.000 0.460 16 E N 0.201 120.394 120.200 -0.012 0.000 2.077 16 E HA -0.162 4.188 4.350 0.001 0.000 0.193 16 E C 2.134 178.707 176.600 -0.044 0.000 0.989 16 E CA 0.344 56.734 56.400 -0.017 0.000 0.800 16 E CB -0.084 29.615 29.700 -0.002 0.000 0.746 16 E HN 0.088 nan 8.360 nan 0.000 0.452 17 L N 1.056 122.246 121.223 -0.054 0.000 2.017 17 L HA -0.172 4.168 4.340 0.001 0.000 0.208 17 L C 2.239 179.033 176.870 -0.127 0.000 1.073 17 L CA 2.003 56.788 54.840 -0.091 0.000 0.745 17 L CB -0.830 41.185 42.059 -0.074 0.000 0.894 17 L HN 0.031 nan 8.230 nan 0.000 0.432 18 T N -0.418 114.087 114.554 -0.083 0.000 2.759 18 T HA -0.209 4.141 4.350 0.001 0.000 0.269 18 T C 1.773 176.427 174.700 -0.077 0.000 1.042 18 T CA 1.456 63.514 62.100 -0.071 0.000 1.140 18 T CB -0.302 68.543 68.868 -0.037 0.000 0.864 18 T HN 0.434 nan 8.240 nan 0.000 0.455 19 E N 1.061 121.220 120.200 -0.068 0.000 2.031 19 E HA -0.132 4.218 4.350 0.001 0.000 0.193 19 E C 2.260 178.809 176.600 -0.084 0.000 0.994 19 E CA 1.005 57.368 56.400 -0.060 0.000 0.800 19 E CB -0.201 29.474 29.700 -0.041 0.000 0.752 19 E HN 0.341 nan 8.360 nan 0.000 0.447 20 I N 1.849 122.342 120.570 -0.130 0.000 2.163 20 I HA -0.290 3.881 4.170 0.001 0.000 0.243 20 I C 2.541 178.532 176.117 -0.210 0.000 1.085 20 I CA 0.838 62.027 61.300 -0.185 0.000 1.347 20 I CB -1.152 36.650 38.000 -0.330 0.000 1.044 20 I HN 0.169 nan 8.210 nan 0.000 0.408 21 I N 1.353 121.734 120.570 -0.316 0.000 2.399 21 I HA -0.215 3.955 4.170 0.001 0.000 0.254 21 I C 2.682 178.811 176.117 0.021 0.000 1.146 21 I CA 1.451 62.643 61.300 -0.180 0.000 1.412 21 I CB -2.082 35.831 38.000 -0.145 0.000 1.076 21 I HN 0.218 nan 8.210 nan 0.000 0.432 22 G N 0.539 109.319 108.800 -0.034 0.000 2.442 22 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 22 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 22 G C 1.420 176.264 174.900 -0.093 0.000 1.141 22 G CA 0.352 45.425 45.100 -0.045 0.000 0.763 22 G HN 0.392 nan 8.290 nan 0.000 0.554 23 Q N -0.510 119.171 119.800 -0.197 0.000 2.482 23 Q HA 0.281 4.621 4.340 0.001 0.000 0.209 23 Q C -0.626 174.922 176.000 -0.754 0.000 0.961 23 Q CA 0.191 55.700 55.803 -0.490 0.000 0.945 23 Q CB 0.025 28.365 28.738 -0.664 0.000 1.012 23 Q HN 0.508 nan 8.270 nan 0.000 0.515 24 F N -1.249 118.687 119.950 -0.023 0.000 2.563 24 F HA 0.304 4.832 4.527 0.001 0.000 0.316 24 F C 0.685 176.484 175.800 -0.002 0.000 1.076 24 F CA -1.194 56.811 58.000 0.008 0.000 0.921 24 F CB 1.717 40.750 39.000 0.055 0.000 1.209 24 F HN -0.217 nan 8.300 nan 0.000 0.462 25 D N 0.611 121.119 120.400 0.180 0.000 2.249 25 D HA 0.070 4.710 4.640 0.001 0.000 0.205 25 D C 0.455 176.811 176.300 0.094 0.000 0.962 25 D CA 1.094 55.153 54.000 0.098 0.000 0.860 25 D CB 0.338 41.177 40.800 0.066 0.000 0.955 25 D HN 0.417 nan 8.370 nan 0.000 0.505 26 R N -0.486 120.081 120.500 0.111 0.000 2.837 26 R HA 0.642 4.983 4.340 0.001 0.000 0.271 26 R C -1.171 175.146 176.300 0.029 0.000 0.993 26 R CA -0.803 55.330 56.100 0.056 0.000 0.931 26 R CB 2.952 33.267 30.300 0.024 0.000 1.206 26 R HN -0.270 nan 8.270 nan 0.000 0.474 27 V N 1.454 121.376 119.914 0.014 0.000 2.531 27 V HA 0.263 4.384 4.120 0.001 0.000 0.301 27 V C -1.057 175.025 176.094 -0.020 0.000 1.034 27 V CA -0.811 61.487 62.300 -0.003 0.000 0.865 27 V CB 1.533 33.391 31.823 0.057 0.000 0.995 27 V HN 0.715 nan 8.190 nan 0.000 0.424 28 H N 4.502 123.431 119.070 -0.235 0.000 2.489 28 H HA 0.709 5.265 4.556 0.001 0.000 0.343 28 H C -0.983 174.331 175.328 -0.024 0.000 1.086 28 H CA -0.503 55.467 56.048 -0.131 0.000 1.198 28 H CB 1.406 31.038 29.762 -0.217 0.000 1.490 28 H HN 0.600 nan 8.280 nan 0.000 0.504 29 I N 4.065 124.370 120.570 -0.443 0.000 2.377 29 I HA 0.155 4.325 4.170 0.001 0.000 0.293 29 I C -0.633 175.329 176.117 -0.257 0.000 0.987 29 I CA -0.612 60.560 61.300 -0.212 0.000 1.185 29 I CB 1.540 39.496 38.000 -0.074 0.000 1.341 29 I HN 0.653 nan 8.210 nan 0.000 0.455 30 D N 6.821 127.245 120.400 0.040 0.000 2.441 30 D HA 0.353 4.994 4.640 0.001 0.000 0.231 30 D C -0.615 175.767 176.300 0.136 0.000 1.073 30 D CA -0.555 53.541 54.000 0.159 0.000 0.850 30 D CB 1.110 42.091 40.800 0.302 0.000 1.062 30 D HN 0.239 nan 8.370 nan 0.000 0.524 31 M N 3.302 122.970 119.600 0.114 0.000 2.180 31 M HA 0.481 4.962 4.480 0.001 0.000 0.358 31 M C 0.819 177.177 176.300 0.097 0.000 1.233 31 M CA 0.156 55.515 55.300 0.097 0.000 1.114 31 M CB 0.908 33.557 32.600 0.081 0.000 1.594 31 M HN 0.527 nan 8.290 nan 0.000 0.467 32 G N 3.150 112.002 108.800 0.086 0.000 2.298 32 G HA2 -0.245 3.715 3.960 0.001 0.000 0.287 32 G HA3 -0.245 3.715 3.960 0.001 0.000 0.287 32 G C 0.528 175.480 174.900 0.087 0.000 1.075 32 G CA 0.560 45.704 45.100 0.072 0.000 0.960 32 G HN 0.966 nan 8.290 nan 0.000 0.502 33 T N -0.874 113.740 114.554 0.101 0.000 2.962 33 T HA 0.338 4.688 4.350 0.001 0.000 0.270 33 T C 2.393 177.142 174.700 0.082 0.000 1.088 33 T CA 2.599 64.778 62.100 0.132 0.000 1.127 33 T CB -0.496 68.493 68.868 0.200 0.000 0.883 33 T HN 2.410 nan 8.240 nan 0.000 0.493 34 G N 1.484 110.290 108.800 0.010 0.000 2.514 34 G HA2 -0.364 3.597 3.960 0.001 0.000 0.265 34 G HA3 -0.364 3.597 3.960 0.001 0.000 0.265 34 G C 0.356 175.197 174.900 -0.098 0.000 1.150 34 G CA 0.548 45.620 45.100 -0.046 0.000 0.959 34 G HN 0.582 nan 8.290 nan 0.000 0.556 35 D N 1.371 121.727 120.400 -0.073 0.000 2.363 35 D HA 0.371 5.012 4.640 0.001 0.000 0.226 35 D C 1.931 178.147 176.300 -0.140 0.000 1.020 35 D CA 1.532 55.462 54.000 -0.117 0.000 0.892 35 D CB -0.447 40.313 40.800 -0.068 0.000 0.900 35 D HN 2.244 nan 8.370 nan 0.000 0.531 36 G N 0.583 109.338 108.800 -0.074 0.000 2.179 36 G HA2 -0.422 3.539 3.960 0.001 0.000 0.260 36 G HA3 -0.422 3.539 3.960 0.001 0.000 0.260 36 G C 1.310 176.340 174.900 0.217 0.000 0.977 36 G CA 0.340 45.471 45.100 0.051 0.000 0.641 36 G HN 0.437 nan 8.290 nan 0.000 0.533 37 R N 0.040 120.613 120.500 0.120 0.000 2.090 37 R HA 0.012 4.353 4.340 0.001 0.000 0.228 37 R C 2.316 178.721 176.300 0.175 0.000 1.110 37 R CA 1.255 57.430 56.100 0.125 0.000 0.973 37 R CB -0.304 30.025 30.300 0.048 0.000 0.869 37 R HN 0.396 nan 8.270 nan 0.000 0.440 38 N N 1.071 119.883 118.700 0.186 0.000 2.084 38 N HA -0.136 4.604 4.740 0.001 0.000 0.190 38 N C 1.802 177.396 175.510 0.140 0.000 1.030 38 N CA 1.149 54.327 53.050 0.214 0.000 0.849 38 N CB -0.124 38.537 38.487 0.291 0.000 1.012 38 N HN 0.188 nan 8.380 nan 0.000 0.423 39 I N 0.002 120.667 120.570 0.159 0.000 2.315 39 I HA -0.280 3.891 4.170 0.001 0.000 0.248 39 I C 2.053 178.116 176.117 -0.090 0.000 1.117 39 I CA 0.784 62.106 61.300 0.036 0.000 1.404 39 I CB -0.142 37.961 38.000 0.173 0.000 1.071 39 I HN 0.109 nan 8.210 nan 0.000 0.419 40 Y N 1.798 122.087 120.300 -0.017 0.000 2.165 40 Y HA -0.358 4.193 4.550 0.002 0.000 0.286 40 Y C 2.650 178.479 175.900 -0.119 0.000 1.155 40 Y CA 2.153 60.226 58.100 -0.045 0.000 1.164 40 Y CB -0.131 38.354 38.460 0.043 0.000 0.978 40 Y HN 0.006 nan 8.280 nan 0.000 0.513 41 K N 0.085 120.535 120.400 0.084 0.000 2.057 41 K HA -0.159 4.161 4.320 0.001 0.000 0.206 41 K C 1.982 178.466 176.600 -0.194 0.000 1.050 41 K CA 1.637 57.915 56.287 -0.015 0.000 0.935 41 K CB -0.327 32.181 32.500 0.013 0.000 0.715 41 K HN 0.410 nan 8.250 nan 0.000 0.439 42 L N 0.577 121.617 121.223 -0.304 0.000 2.042 42 L HA -0.193 4.148 4.340 0.001 0.000 0.210 42 L C 2.686 179.143 176.870 -0.689 0.000 1.076 42 L CA 1.395 55.935 54.840 -0.500 0.000 0.749 42 L CB -0.642 41.005 42.059 -0.686 0.000 0.893 42 L HN 0.301 nan 8.230 nan 0.000 0.432 43 A N -0.014 122.286 122.820 -0.866 0.000 1.898 43 A HA -0.207 4.114 4.320 0.001 0.000 0.216 43 A C 2.272 179.672 177.584 -0.306 0.000 1.181 43 A CA 1.525 53.198 52.037 -0.607 0.000 0.620 43 A CB -0.682 18.000 19.000 -0.529 0.000 0.819 43 A HN 0.390 nan 8.150 nan 0.000 0.442 44 I N -0.343 120.008 120.570 -0.364 0.000 2.614 44 I HA -0.216 3.955 4.170 0.001 0.000 0.258 44 I C 1.320 177.365 176.117 -0.121 0.000 1.189 44 I CA 1.321 62.474 61.300 -0.244 0.000 1.462 44 I CB -0.163 37.684 38.000 -0.254 0.000 1.092 44 I HN 0.397 nan 8.210 nan 0.000 0.442 45 N N -0.180 118.446 118.700 -0.123 0.000 2.280 45 N HA -0.016 4.725 4.740 0.001 0.000 0.192 45 N C -0.572 174.928 175.510 -0.017 0.000 1.109 45 N CA 0.081 53.092 53.050 -0.066 0.000 0.855 45 N CB 0.435 38.875 38.487 -0.079 0.000 0.974 45 N HN 0.126 nan 8.380 nan 0.000 0.482 46 D N -0.033 120.377 120.400 0.017 0.000 2.337 46 D HA 0.090 4.731 4.640 0.001 0.000 0.238 46 D C -0.167 176.239 176.300 0.176 0.000 1.331 46 D CA -0.268 53.797 54.000 0.108 0.000 0.967 46 D CB 0.490 41.393 40.800 0.171 0.000 1.382 46 D HN -0.192 nan 8.370 nan 0.000 0.549 47 Q N 1.383 121.273 119.800 0.149 0.000 2.415 47 Q HA 0.111 4.451 4.340 0.001 0.000 0.206 47 Q C 0.618 176.818 176.000 0.334 0.000 0.946 47 Q CA 0.264 56.201 55.803 0.223 0.000 0.951 47 Q CB 0.044 28.872 28.738 0.150 0.000 1.026 47 Q HN 0.576 nan 8.270 nan 0.000 0.510 48 N N -0.062 118.799 118.700 0.270 0.000 2.203 48 N HA 0.034 4.775 4.740 0.001 0.000 0.207 48 N C -0.668 175.031 175.510 0.315 0.000 1.130 48 N CA 0.064 53.290 53.050 0.294 0.000 0.861 48 N CB 0.721 39.292 38.487 0.141 0.000 1.005 48 N HN -0.083 nan 8.380 nan 0.000 0.507 49 T N 0.258 114.938 114.554 0.211 0.000 2.829 49 T HA 0.276 4.626 4.350 0.001 0.000 0.280 49 T C -1.155 173.317 174.700 -0.380 0.000 0.999 49 T CA -0.413 61.632 62.100 -0.092 0.000 0.983 49 T CB 1.523 70.193 68.868 -0.330 0.000 0.968 49 T HN 0.013 nan 8.240 nan 0.000 0.446 50 F N 3.540 123.092 119.950 -0.664 0.000 2.411 50 F HA 0.522 5.049 4.527 0.001 0.000 0.350 50 F C -1.089 174.360 175.800 -0.585 0.000 1.114 50 F CA -1.176 56.334 58.000 -0.817 0.000 1.135 50 F CB 0.383 38.946 39.000 -0.729 0.000 1.120 50 F HN 0.504 nan 8.300 nan 0.000 0.495 51 Y N 6.644 126.424 120.300 -0.867 0.000 2.328 51 Y HA 0.514 5.065 4.550 0.001 0.000 0.337 51 Y C -0.145 175.368 175.900 -0.645 0.000 1.008 51 Y CA -0.639 57.155 58.100 -0.510 0.000 1.129 51 Y CB 1.091 39.347 38.460 -0.339 0.000 1.185 51 Y HN 0.334 nan 8.280 nan 0.000 0.476 52 I N 3.396 123.866 120.570 -0.167 0.000 2.382 52 I HA 0.423 4.593 4.170 0.001 0.000 0.285 52 I C 0.338 176.477 176.117 0.038 0.000 1.007 52 I CA -0.565 60.669 61.300 -0.111 0.000 1.142 52 I CB 1.468 39.466 38.000 -0.003 0.000 1.289 52 I HN 0.771 nan 8.210 nan 0.000 0.453 53 G N 7.522 116.371 108.800 0.082 0.000 2.335 53 G HA2 0.729 4.690 3.960 0.001 0.000 0.316 53 G HA3 0.729 4.690 3.960 0.001 0.000 0.316 53 G C -0.612 174.457 174.900 0.281 0.000 1.129 53 G CA -0.393 44.873 45.100 0.276 0.000 0.899 53 G HN 0.499 nan 8.290 nan 0.000 0.448 54 I N 2.120 122.803 120.570 0.188 0.000 2.404 54 I HA 0.458 4.629 4.170 0.001 0.000 0.293 54 I C -0.923 175.257 176.117 0.104 0.000 0.992 54 I CA -0.659 60.724 61.300 0.138 0.000 1.149 54 I CB 2.233 40.292 38.000 0.098 0.000 1.315 54 I HN 0.289 nan 8.210 nan 0.000 0.446 55 D N 7.503 127.948 120.400 0.075 0.000 2.886 55 D HA 0.217 4.858 4.640 0.001 0.000 0.216 55 D C -2.363 173.945 176.300 0.013 0.000 1.256 55 D CA -1.199 52.818 54.000 0.029 0.000 0.844 55 D CB 3.670 44.462 40.800 -0.013 0.000 1.669 55 D HN 0.154 nan 8.370 nan 0.000 0.513 56 P HA 0.025 nan 4.420 nan 0.000 0.237 56 P C 0.474 177.756 177.300 -0.030 0.000 1.178 56 P CA 0.220 63.321 63.100 0.002 0.000 0.766 56 P CB 0.529 32.236 31.700 0.011 0.000 0.876 57 V N 2.955 122.831 119.914 -0.064 0.000 2.288 57 V HA 0.098 4.219 4.120 0.001 0.000 0.266 57 V C 1.907 177.891 176.094 -0.183 0.000 1.048 57 V CA -0.358 61.872 62.300 -0.116 0.000 0.842 57 V CB 0.517 32.265 31.823 -0.125 0.000 1.064 57 V HN 0.124 nan 8.190 nan 0.000 0.472 58 K N 2.473 122.758 120.400 -0.192 0.000 2.148 58 K HA -0.124 4.197 4.320 0.001 0.000 0.204 58 K C 1.269 177.434 176.600 -0.725 0.000 1.050 58 K CA 1.295 57.421 56.287 -0.269 0.000 0.942 58 K CB 0.227 32.680 32.500 -0.077 0.000 0.724 58 K HN 0.483 nan 8.250 nan 0.000 0.446 59 E N 1.401 121.144 120.200 -0.763 0.000 2.110 59 E HA -0.120 4.231 4.350 0.001 0.000 0.193 59 E C 1.378 177.514 176.600 -0.773 0.000 0.988 59 E CA 1.219 56.965 56.400 -1.090 0.000 0.804 59 E CB -0.137 29.270 29.700 -0.489 0.000 0.745 59 E HN 0.377 nan 8.360 nan 0.000 0.458 60 N N -0.314 118.113 118.700 -0.455 0.000 2.521 60 N HA 0.010 4.750 4.740 0.001 0.000 0.188 60 N C 0.861 176.201 175.510 -0.284 0.000 1.146 60 N CA 0.452 53.326 53.050 -0.294 0.000 0.893 60 N CB 0.264 38.621 38.487 -0.217 0.000 0.975 60 N HN 0.196 nan 8.380 nan 0.000 0.451 61 L N -0.933 120.071 121.223 -0.366 0.000 2.616 61 L HA 0.189 4.530 4.340 0.001 0.000 0.229 61 L C 1.086 177.896 176.870 -0.099 0.000 1.110 61 L CA -0.142 54.487 54.840 -0.351 0.000 0.884 61 L CB -0.004 41.759 42.059 -0.493 0.000 1.115 61 L HN -0.088 nan 8.230 nan 0.000 0.481 62 F N 1.033 120.916 119.950 -0.112 0.000 2.091 62 F HA -0.257 4.270 4.527 0.000 0.000 0.299 62 F C 2.197 177.975 175.800 -0.036 0.000 1.103 62 F CA 1.209 59.178 58.000 -0.052 0.000 1.228 62 F CB -0.802 38.178 39.000 -0.033 0.000 0.984 62 F HN 0.153 nan 8.300 nan 0.000 0.477 63 D N 0.116 120.601 120.400 0.141 0.000 2.087 63 D HA -0.157 4.484 4.640 0.001 0.000 0.192 63 D C 2.477 178.803 176.300 0.045 0.000 0.993 63 D CA 1.135 55.173 54.000 0.062 0.000 0.828 63 D CB -0.281 40.527 40.800 0.012 0.000 0.968 63 D HN 0.013 nan 8.370 nan 0.000 0.448 64 I N 0.293 120.876 120.570 0.021 0.000 2.315 64 I HA -0.162 4.009 4.170 0.001 0.000 0.248 64 I C 2.394 178.663 176.117 0.252 0.000 1.117 64 I CA 0.851 62.200 61.300 0.081 0.000 1.404 64 I CB -1.173 36.877 38.000 0.084 0.000 1.071 64 I HN -0.025 nan 8.210 nan 0.000 0.419 65 S N 0.811 116.654 115.700 0.240 0.000 2.382 65 S HA -0.195 4.276 4.470 0.001 0.000 0.228 65 S C 1.997 176.732 174.600 0.225 0.000 1.027 65 S CA 1.408 59.819 58.200 0.353 0.000 0.991 65 S CB -0.027 63.364 63.200 0.319 0.000 0.823 65 S HN 0.390 nan 8.310 nan 0.000 0.469 66 K N 0.696 121.185 120.400 0.148 0.000 2.148 66 K HA -0.015 4.306 4.320 0.001 0.000 0.204 66 K C 2.294 178.952 176.600 0.096 0.000 1.050 66 K CA 1.091 57.432 56.287 0.091 0.000 0.942 66 K CB -0.098 32.431 32.500 0.049 0.000 0.724 66 K HN 0.320 nan 8.250 nan 0.000 0.446 67 K N 1.574 122.039 120.400 0.109 0.000 2.057 67 K HA -0.102 4.219 4.320 0.001 0.000 0.206 67 K C 2.057 178.765 176.600 0.180 0.000 1.050 67 K CA 1.285 57.636 56.287 0.105 0.000 0.935 67 K CB -0.065 32.452 32.500 0.029 0.000 0.715 67 K HN 0.229 nan 8.250 nan 0.000 0.439 68 I N -1.616 119.097 120.570 0.238 0.000 2.756 68 I HA -0.117 4.054 4.170 0.001 0.000 0.262 68 I C 1.648 177.850 176.117 0.141 0.000 1.225 68 I CA 0.727 62.160 61.300 0.220 0.000 1.472 68 I CB -0.075 38.044 38.000 0.198 0.000 1.094 68 I HN 0.054 nan 8.210 nan 0.000 0.454 69 I N 1.524 122.171 120.570 0.129 0.000 3.251 69 I HA 0.067 4.238 4.170 0.001 0.000 0.277 69 I C 1.359 177.524 176.117 0.080 0.000 1.268 69 I CA 0.571 61.928 61.300 0.096 0.000 1.449 69 I CB -0.598 37.455 38.000 0.089 0.000 1.083 69 I HN 0.308 nan 8.210 nan 0.000 0.464 70 K N 1.719 122.169 120.400 0.084 0.000 2.156 70 K HA 0.034 4.354 4.320 0.001 0.000 0.242 70 K C 0.567 177.207 176.600 0.067 0.000 1.033 70 K CA -0.366 55.962 56.287 0.069 0.000 0.878 70 K CB 0.437 32.979 32.500 0.069 0.000 1.057 70 K HN 0.135 nan 8.250 nan 0.000 0.505 71 K N 0.471 120.904 120.400 0.055 0.000 2.355 71 K HA 0.063 4.384 4.320 0.001 0.000 0.270 71 K C -2.259 174.376 176.600 0.058 0.000 1.003 71 K CA -1.322 54.996 56.287 0.051 0.000 0.957 71 K CB 0.324 32.848 32.500 0.040 0.000 0.939 71 K HN 0.100 nan 8.250 nan 0.000 0.482 72 P HA -0.283 nan 4.420 nan 0.000 0.216 72 P C 1.289 178.622 177.300 0.054 0.000 1.154 72 P CA 1.956 65.089 63.100 0.055 0.000 0.865 72 P CB -0.022 31.706 31.700 0.045 0.000 0.789 73 S N -1.719 114.008 115.700 0.045 0.000 2.474 73 S HA -0.073 4.398 4.470 0.001 0.000 0.235 73 S C 1.425 176.053 174.600 0.046 0.000 0.997 73 S CA 0.967 59.192 58.200 0.040 0.000 0.949 73 S CB -0.662 62.557 63.200 0.031 0.000 0.766 73 S HN 0.065 nan 8.310 nan 0.000 0.517 74 K N 0.680 121.112 120.400 0.053 0.000 2.440 74 K HA 0.354 4.675 4.320 0.001 0.000 0.206 74 K C 1.119 177.766 176.600 0.077 0.000 1.025 74 K CA 0.467 56.787 56.287 0.054 0.000 1.135 74 K CB 0.300 32.827 32.500 0.045 0.000 0.856 74 K HN 0.540 nan 8.250 nan 0.000 0.502 75 G N 0.579 109.442 108.800 0.106 0.000 2.179 75 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 75 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 75 G C 0.544 175.582 174.900 0.230 0.000 0.990 75 G CA -0.258 44.953 45.100 0.184 0.000 0.646 75 G HN 0.479 nan 8.290 nan 0.000 0.517 76 G N -0.332 108.555 108.800 0.145 0.000 2.554 76 G HA2 0.528 4.489 3.960 0.001 0.000 0.238 76 G HA3 0.528 4.489 3.960 0.001 0.000 0.238 76 G C -0.057 174.896 174.900 0.089 0.000 1.259 76 G CA 0.102 45.279 45.100 0.129 0.000 0.843 76 G HN 0.835 nan 8.290 nan 0.000 0.582 77 L N 0.166 121.428 121.223 0.065 0.000 2.409 77 L HA 0.332 4.673 4.340 0.001 0.000 0.262 77 L C 0.606 177.506 176.870 0.050 0.000 0.992 77 L CA -0.777 54.065 54.840 0.003 0.000 0.817 77 L CB 2.524 44.504 42.059 -0.132 0.000 1.350 77 L HN 0.555 nan 8.230 nan 0.000 0.411 78 S N -0.030 115.731 115.700 0.102 0.000 2.539 78 S HA 0.039 4.510 4.470 0.001 0.000 0.221 78 S C 0.720 175.501 174.600 0.302 0.000 0.987 78 S CA -0.188 58.134 58.200 0.203 0.000 0.929 78 S CB -0.131 63.211 63.200 0.236 0.000 0.832 78 S HN 0.770 nan 8.310 nan 0.000 0.492 79 N N 0.859 119.620 118.700 0.102 0.000 2.338 79 N HA 0.157 4.897 4.740 0.001 0.000 0.251 79 N C -0.637 174.532 175.510 -0.568 0.000 1.199 79 N CA -0.075 52.871 53.050 -0.174 0.000 0.879 79 N CB 0.344 38.714 38.487 -0.195 0.000 1.159 79 N HN 0.035 nan 8.380 nan 0.000 0.514 80 V N 0.261 119.889 119.914 -0.477 0.000 2.709 80 V HA 0.547 4.668 4.120 0.001 0.000 0.308 80 V C -0.856 174.890 176.094 -0.579 0.000 1.062 80 V CA -0.986 60.925 62.300 -0.648 0.000 0.901 80 V CB 2.160 33.684 31.823 -0.499 0.000 1.003 80 V HN 0.010 nan 8.190 nan 0.000 0.425 81 V N 5.187 124.702 119.914 -0.666 0.000 2.789 81 V HA 0.701 4.822 4.120 0.001 0.000 0.311 81 V C -1.727 174.113 176.094 -0.423 0.000 1.073 81 V CA -0.459 61.629 62.300 -0.353 0.000 0.921 81 V CB 2.107 33.943 31.823 0.020 0.000 1.009 81 V HN 0.655 nan 8.190 nan 0.000 0.426 82 F N 5.038 125.017 119.950 0.047 0.000 2.426 82 F HA 0.629 5.157 4.527 0.002 0.000 0.348 82 F C 0.165 176.001 175.800 0.060 0.000 1.124 82 F CA -0.759 57.272 58.000 0.053 0.000 1.008 82 F CB 1.879 40.919 39.000 0.066 0.000 1.139 82 F HN 0.213 nan 8.300 nan 0.000 0.452 83 V N 5.315 125.370 119.914 0.236 0.000 2.394 83 V HA 0.350 4.471 4.120 0.001 0.000 0.282 83 V C 0.031 176.204 176.094 0.132 0.000 1.031 83 V CA -0.709 61.681 62.300 0.149 0.000 0.881 83 V CB 1.573 33.457 31.823 0.102 0.000 0.982 83 V HN 0.359 nan 8.190 nan 0.000 0.451 84 I N 4.964 125.597 120.570 0.106 0.000 2.281 84 I HA 0.725 4.896 4.170 0.001 0.000 0.293 84 I C 0.431 176.585 176.117 0.062 0.000 1.085 84 I CA 0.228 61.573 61.300 0.076 0.000 1.257 84 I CB 0.151 38.194 38.000 0.072 0.000 1.430 84 I HN 0.793 nan 8.210 nan 0.000 0.489 85 A N 4.793 127.646 122.820 0.056 0.000 2.566 85 A HA 0.906 5.227 4.320 0.001 0.000 0.290 85 A C -1.240 176.373 177.584 0.049 0.000 1.071 85 A CA -0.431 51.636 52.037 0.051 0.000 0.658 85 A CB 1.230 20.261 19.000 0.052 0.000 1.285 85 A HN 0.652 nan 8.150 nan 0.000 0.427 86 A N -0.386 122.463 122.820 0.049 0.000 2.288 86 A HA 0.798 5.118 4.320 0.001 0.000 0.328 86 A C 1.237 178.854 177.584 0.055 0.000 1.123 86 A CA 0.224 52.295 52.037 0.057 0.000 0.861 86 A CB 0.630 19.667 19.000 0.063 0.000 1.272 86 A HN 2.386 nan 8.150 nan 0.000 0.490 87 A N -0.282 122.580 122.820 0.070 0.000 1.978 87 A HA -0.104 4.217 4.320 0.001 0.000 0.220 87 A C 1.465 179.040 177.584 -0.016 0.000 1.170 87 A CA 2.216 54.277 52.037 0.041 0.000 0.636 87 A CB -0.598 18.446 19.000 0.073 0.000 0.810 87 A HN 0.843 nan 8.150 nan 0.000 0.448 88 E N -0.385 119.808 120.200 -0.012 0.000 2.347 88 E HA -0.067 4.283 4.350 0.001 0.000 0.196 88 E C 2.043 178.636 176.600 -0.012 0.000 1.008 88 E CA 0.859 57.233 56.400 -0.044 0.000 0.852 88 E CB -0.199 29.491 29.700 -0.016 0.000 0.783 88 E HN 0.580 nan 8.360 nan 0.000 0.505 89 S N -0.025 115.683 115.700 0.014 0.000 2.387 89 S HA -0.115 4.356 4.470 0.001 0.000 0.226 89 S C 1.084 175.705 174.600 0.035 0.000 1.026 89 S CA 0.708 58.925 58.200 0.029 0.000 0.972 89 S CB -0.164 63.060 63.200 0.039 0.000 0.814 89 S HN 0.326 nan 8.310 nan 0.000 0.477 90 M N 0.454 120.073 119.600 0.030 0.000 2.360 90 M HA -0.107 4.373 4.480 0.001 0.000 0.202 90 M C -2.506 173.838 176.300 0.074 0.000 0.390 90 M CA -0.153 55.172 55.300 0.042 0.000 0.470 90 M CB -1.630 30.990 32.600 0.034 0.000 1.637 90 M HN 0.202 nan 8.290 nan 0.000 0.885 91 P HA -0.005 nan 4.420 nan 0.000 0.261 91 P C 0.616 177.938 177.300 0.036 0.000 1.203 91 P CA 0.173 63.305 63.100 0.054 0.000 0.767 91 P CB 0.074 31.774 31.700 -0.000 0.000 0.785 92 F N 2.723 122.683 119.950 0.017 0.000 2.202 92 F HA -0.181 4.347 4.527 0.001 0.000 0.301 92 F C 1.376 177.185 175.800 0.016 0.000 1.082 92 F CA 1.202 59.209 58.000 0.012 0.000 1.313 92 F CB -0.973 38.033 39.000 0.009 0.000 1.024 92 F HN 0.158 nan 8.300 nan 0.000 0.495 93 E N 1.328 121.003 120.200 -0.875 0.000 2.265 93 E HA -0.069 4.282 4.350 0.001 0.000 0.196 93 E C 1.798 178.259 176.600 -0.233 0.000 0.996 93 E CA 1.206 57.219 56.400 -0.645 0.000 0.832 93 E CB -0.354 28.978 29.700 -0.613 0.000 0.756 93 E HN 0.550 nan 8.360 nan 0.000 0.491 94 L N 0.154 121.291 121.223 -0.142 0.000 2.611 94 L HA 0.144 4.485 4.340 0.001 0.000 0.229 94 L C 0.125 176.987 176.870 -0.013 0.000 1.137 94 L CA -0.250 54.560 54.840 -0.051 0.000 0.901 94 L CB 0.111 42.157 42.059 -0.022 0.000 1.098 94 L HN -0.139 nan 8.230 nan 0.000 0.456 95 K N 0.973 121.371 120.400 -0.003 0.000 2.412 95 K HA 0.016 4.337 4.320 0.001 0.000 0.281 95 K C 0.669 177.279 176.600 0.016 0.000 1.027 95 K CA 0.234 56.534 56.287 0.022 0.000 0.989 95 K CB 0.078 32.610 32.500 0.053 0.000 0.935 95 K HN -0.011 nan 8.250 nan 0.000 0.475 96 N N 2.243 120.950 118.700 0.012 0.000 2.735 96 N HA -0.231 4.510 4.740 0.001 0.000 0.248 96 N C -0.225 175.294 175.510 0.014 0.000 1.083 96 N CA 0.828 53.885 53.050 0.011 0.000 0.703 96 N CB -1.150 37.344 38.487 0.012 0.000 1.005 96 N HN 0.757 nan 8.380 nan 0.000 0.550 97 I N -1.681 118.898 120.570 0.016 0.000 4.032 97 I HA 0.342 4.513 4.170 0.001 0.000 0.313 97 I C 0.607 176.741 176.117 0.027 0.000 1.272 97 I CA 0.388 61.699 61.300 0.017 0.000 1.307 97 I CB 0.138 38.145 38.000 0.011 0.000 1.155 97 I HN 0.348 nan 8.210 nan 0.000 0.431 98 A N 0.635 123.472 122.820 0.030 0.000 2.290 98 A HA 0.230 4.551 4.320 0.001 0.000 0.310 98 A C 0.441 178.058 177.584 0.054 0.000 1.202 98 A CA -0.428 51.629 52.037 0.033 0.000 0.837 98 A CB 0.290 19.299 19.000 0.015 0.000 1.139 98 A HN 0.308 nan 8.150 nan 0.000 0.509 99 D N 0.721 121.160 120.400 0.064 0.000 2.234 99 D HA -0.013 4.628 4.640 0.001 0.000 0.205 99 D C 0.510 176.897 176.300 0.144 0.000 0.962 99 D CA 1.737 55.792 54.000 0.092 0.000 0.855 99 D CB 0.242 41.091 40.800 0.081 0.000 0.951 99 D HN 0.638 nan 8.370 nan 0.000 0.500 100 S N -0.229 115.558 115.700 0.144 0.000 2.550 100 S HA 0.655 5.126 4.470 0.001 0.000 0.270 100 S C -0.859 173.744 174.600 0.006 0.000 1.145 100 S CA -0.937 57.388 58.200 0.208 0.000 0.852 100 S CB 2.250 65.698 63.200 0.413 0.000 1.119 100 S HN 0.024 nan 8.310 nan 0.000 0.465 101 I N 1.904 122.505 120.570 0.051 0.000 2.619 101 I HA 0.574 4.745 4.170 0.001 0.000 0.292 101 I C -0.598 175.582 176.117 0.106 0.000 1.100 101 I CA -0.657 60.625 61.300 -0.029 0.000 1.043 101 I CB 2.599 40.691 38.000 0.154 0.000 1.239 101 I HN 0.915 nan 8.210 nan 0.000 0.420 102 S N 6.069 121.830 115.700 0.101 0.000 2.542 102 S HA 0.798 5.269 4.470 0.001 0.000 0.293 102 S C -0.898 173.851 174.600 0.249 0.000 1.089 102 S CA -0.736 57.618 58.200 0.257 0.000 0.961 102 S CB 2.241 65.666 63.200 0.375 0.000 1.062 102 S HN 0.500 nan 8.310 nan 0.000 0.483 103 I N 2.441 123.190 120.570 0.297 0.000 2.439 103 I HA 0.348 4.518 4.170 0.001 0.000 0.283 103 I C -1.251 174.907 176.117 0.069 0.000 1.023 103 I CA -0.579 60.816 61.300 0.157 0.000 1.100 103 I CB 1.411 39.420 38.000 0.015 0.000 1.238 103 I HN 0.498 nan 8.210 nan 0.000 0.445 104 L N 6.884 128.106 121.223 -0.002 0.000 2.313 104 L HA 0.501 4.841 4.340 0.001 0.000 0.283 104 L C -0.514 176.293 176.870 -0.105 0.000 1.013 104 L CA -0.847 53.822 54.840 -0.286 0.000 0.816 104 L CB 0.867 42.742 42.059 -0.306 0.000 1.236 104 L HN 0.502 nan 8.230 nan 0.000 0.419 105 F N 2.030 122.071 119.950 0.152 0.000 2.943 105 F HA -0.182 4.346 4.527 0.001 0.000 0.258 105 F C -1.825 174.242 175.800 0.445 0.000 0.995 105 F CA -0.666 57.521 58.000 0.311 0.000 0.896 105 F CB -2.045 37.104 39.000 0.248 0.000 0.821 105 F HN 0.347 nan 8.300 nan 0.000 0.828 106 P HA 0.154 nan 4.420 nan 0.000 0.272 106 P C -0.112 177.446 177.300 0.431 0.000 1.230 106 P CA 0.137 63.415 63.100 0.297 0.000 0.788 106 P CB 1.137 32.925 31.700 0.146 0.000 0.949 107 W N -0.013 121.306 121.300 0.031 0.000 3.047 107 W HA 0.478 5.138 4.660 -0.000 0.000 0.341 107 W C 0.481 176.953 176.519 -0.078 0.000 1.225 107 W CA 1.155 58.495 57.345 -0.007 0.000 1.150 107 W CB 1.575 30.923 29.460 -0.187 0.000 1.470 107 W HN 0.907 nan 8.180 nan 0.000 0.578 108 G N 0.665 109.215 108.800 -0.417 0.000 2.566 108 G HA2 -0.383 3.578 3.960 0.001 0.000 0.280 108 G HA3 -0.383 3.578 3.960 0.001 0.000 0.280 108 G C 0.964 175.660 174.900 -0.340 0.000 1.225 108 G CA 2.028 46.892 45.100 -0.392 0.000 0.966 108 G HN 1.312 nan 8.290 nan 0.000 0.560 109 T N -1.227 113.122 114.554 -0.342 0.000 2.759 109 T HA -0.067 4.284 4.350 0.001 0.000 0.269 109 T C 2.509 176.709 174.700 -0.833 0.000 1.042 109 T CA 2.437 64.178 62.100 -0.598 0.000 1.140 109 T CB -0.208 68.350 68.868 -0.517 0.000 0.864 109 T HN 1.180 nan 8.240 nan 0.000 0.455 110 L N 0.672 121.664 121.223 -0.385 0.000 2.083 110 L HA 0.148 4.489 4.340 0.001 0.000 0.209 110 L C 2.309 179.104 176.870 -0.123 0.000 1.083 110 L CA 1.355 56.103 54.840 -0.153 0.000 0.752 110 L CB -1.108 40.953 42.059 0.005 0.000 0.899 110 L HN 0.325 nan 8.230 nan 0.000 0.433 111 L N 0.169 121.325 121.223 -0.112 0.000 2.017 111 L HA -0.228 4.112 4.340 0.001 0.000 0.208 111 L C 2.579 179.408 176.870 -0.069 0.000 1.073 111 L CA 2.355 57.178 54.840 -0.027 0.000 0.745 111 L CB -0.921 41.154 42.059 0.028 0.000 0.894 111 L HN 0.653 nan 8.230 nan 0.000 0.432 112 E N -1.815 118.268 120.200 -0.195 0.000 2.110 112 E HA -0.287 4.064 4.350 0.001 0.000 0.193 112 E C 2.068 178.661 176.600 -0.012 0.000 0.988 112 E CA 1.505 57.812 56.400 -0.154 0.000 0.804 112 E CB -0.766 28.796 29.700 -0.231 0.000 0.745 112 E HN 0.526 nan 8.360 nan 0.000 0.458 113 Y N 1.042 121.322 120.300 -0.034 0.000 2.207 113 Y HA -0.154 4.397 4.550 0.001 0.000 0.287 113 Y C 2.481 178.353 175.900 -0.048 0.000 1.156 113 Y CA 0.719 58.794 58.100 -0.042 0.000 1.182 113 Y CB -0.772 37.649 38.460 -0.065 0.000 0.979 113 Y HN -0.001 nan 8.280 nan 0.000 0.521 114 V N -0.698 119.265 119.914 0.080 0.000 2.407 114 V HA -0.201 3.920 4.120 0.001 0.000 0.245 114 V C 2.195 178.451 176.094 0.271 0.000 1.041 114 V CA 1.147 63.448 62.300 0.001 0.000 1.040 114 V CB -0.412 31.326 31.823 -0.141 0.000 0.671 114 V HN 0.227 nan 8.190 nan 0.000 0.455 115 I N 0.013 120.737 120.570 0.256 0.000 2.480 115 I HA -0.081 4.090 4.170 0.001 0.000 0.251 115 I C 2.310 178.651 176.117 0.373 0.000 1.124 115 I CA 1.218 62.723 61.300 0.341 0.000 1.444 115 I CB -1.115 36.950 38.000 0.109 0.000 1.098 115 I HN 0.326 nan 8.210 nan 0.000 0.428 116 K N 1.153 121.693 120.400 0.232 0.000 2.001 116 K HA -0.110 4.211 4.320 0.001 0.000 0.214 116 K C -1.377 175.403 176.600 0.300 0.000 1.050 116 K CA 1.170 57.576 56.287 0.198 0.000 0.934 116 K CB -0.926 31.646 32.500 0.120 0.000 0.718 116 K HN 0.253 nan 8.250 nan 0.000 0.443 117 P HA 0.074 nan 4.420 nan 0.000 0.283 117 P C -1.402 175.963 177.300 0.109 0.000 1.278 117 P CA -0.464 62.748 63.100 0.186 0.000 0.834 117 P CB 0.635 32.392 31.700 0.095 0.000 1.150 118 N N 1.168 119.932 118.700 0.107 0.000 2.437 118 N HA 0.093 4.833 4.740 0.001 0.000 0.243 118 N C 1.018 176.515 175.510 -0.022 0.000 1.041 118 N CA -0.137 52.942 53.050 0.048 0.000 0.940 118 N CB 0.313 38.837 38.487 0.061 0.000 1.133 118 N HN 0.243 nan 8.380 nan 0.000 0.506 119 R N 2.070 122.557 120.500 -0.021 0.000 2.096 119 R HA -0.144 4.197 4.340 0.001 0.000 0.235 119 R C 0.877 177.148 176.300 -0.048 0.000 1.127 119 R CA 1.482 57.564 56.100 -0.029 0.000 0.968 119 R CB -0.022 30.260 30.300 -0.030 0.000 0.861 119 R HN 0.565 nan 8.270 nan 0.000 0.440 120 D N 0.577 120.935 120.400 -0.070 0.000 2.117 120 D HA -0.126 4.514 4.640 0.001 0.000 0.198 120 D C 1.744 177.975 176.300 -0.115 0.000 0.982 120 D CA 0.967 54.916 54.000 -0.085 0.000 0.828 120 D CB 0.140 40.888 40.800 -0.086 0.000 0.967 120 D HN -0.029 nan 8.370 nan 0.000 0.464 121 I N 0.614 121.067 120.570 -0.194 0.000 2.202 121 I HA -0.181 3.990 4.170 0.001 0.000 0.242 121 I C 2.455 178.503 176.117 -0.115 0.000 1.091 121 I CA 0.815 61.957 61.300 -0.264 0.000 1.368 121 I CB -1.181 36.431 38.000 -0.647 0.000 1.058 121 I HN 0.227 nan 8.210 nan 0.000 0.410 122 L N 0.078 121.269 121.223 -0.052 0.000 2.127 122 L HA -0.205 4.136 4.340 0.001 0.000 0.211 122 L C 2.592 179.563 176.870 0.170 0.000 1.089 122 L CA 1.042 55.947 54.840 0.109 0.000 0.757 122 L CB -0.569 41.571 42.059 0.135 0.000 0.899 122 L HN 0.200 nan 8.230 nan 0.000 0.434 123 S N 0.052 115.764 115.700 0.021 0.000 2.368 123 S HA -0.144 4.326 4.470 0.001 0.000 0.225 123 S C 1.682 176.259 174.600 -0.039 0.000 1.030 123 S CA 1.264 59.436 58.200 -0.047 0.000 0.999 123 S CB -0.315 62.846 63.200 -0.064 0.000 0.844 123 S HN 0.487 nan 8.310 nan 0.000 0.459 124 N N 1.407 120.093 118.700 -0.023 0.000 2.104 124 N HA -0.070 4.671 4.740 0.001 0.000 0.190 124 N C 1.713 177.239 175.510 0.026 0.000 1.024 124 N CA 1.011 54.054 53.050 -0.012 0.000 0.853 124 N CB -0.784 37.686 38.487 -0.027 0.000 1.008 124 N HN 0.244 nan 8.380 nan 0.000 0.424 125 V N 1.387 121.350 119.914 0.081 0.000 2.358 125 V HA -0.125 3.996 4.120 0.001 0.000 0.246 125 V C 2.409 178.611 176.094 0.181 0.000 1.047 125 V CA 1.657 64.059 62.300 0.170 0.000 1.035 125 V CB -1.015 30.962 31.823 0.256 0.000 0.658 125 V HN 0.293 nan 8.190 nan 0.000 0.452 126 A N -0.170 122.683 122.820 0.055 0.000 1.972 126 A HA -0.233 4.088 4.320 0.001 0.000 0.219 126 A C 1.907 179.400 177.584 -0.152 0.000 1.169 126 A CA 1.842 53.702 52.037 -0.295 0.000 0.635 126 A CB -0.552 17.993 19.000 -0.758 0.000 0.810 126 A HN 0.525 nan 8.150 nan 0.000 0.446 127 D N -0.284 120.069 120.400 -0.079 0.000 2.264 127 D HA -0.082 4.559 4.640 0.001 0.000 0.208 127 D C 1.779 178.071 176.300 -0.013 0.000 0.966 127 D CA 0.986 54.958 54.000 -0.047 0.000 0.864 127 D CB -0.268 40.516 40.800 -0.026 0.000 0.933 127 D HN 0.552 nan 8.370 nan 0.000 0.499 128 M N 0.041 119.646 119.600 0.008 0.000 2.562 128 M HA 0.105 4.586 4.480 0.001 0.000 0.257 128 M C 0.909 177.223 176.300 0.023 0.000 1.099 128 M CA 0.163 55.477 55.300 0.022 0.000 1.099 128 M CB 0.261 32.884 32.600 0.039 0.000 1.427 128 M HN -0.164 nan 8.290 nan 0.000 0.489 129 A N 1.447 124.276 122.820 0.015 0.000 2.316 129 A HA 0.409 4.730 4.320 0.001 0.000 0.284 129 A C 0.015 177.607 177.584 0.012 0.000 1.115 129 A CA -0.599 51.453 52.037 0.025 0.000 0.812 129 A CB 0.524 19.542 19.000 0.029 0.000 1.064 129 A HN 0.267 nan 8.150 nan 0.000 0.489 130 K N 0.681 121.099 120.400 0.030 0.000 2.180 130 K HA 0.085 4.405 4.320 0.001 0.000 0.251 130 K C 1.113 177.730 176.600 0.027 0.000 1.014 130 K CA -0.177 56.126 56.287 0.027 0.000 0.913 130 K CB 0.676 33.198 32.500 0.037 0.000 1.008 130 K HN 0.777 nan 8.250 nan 0.000 0.490 131 K N 1.931 122.344 120.400 0.022 0.000 2.089 131 K HA -0.280 4.040 4.320 0.001 0.000 0.210 131 K C 1.617 178.249 176.600 0.054 0.000 1.048 131 K CA 2.245 58.547 56.287 0.025 0.000 0.926 131 K CB 0.060 32.573 32.500 0.020 0.000 0.714 131 K HN 0.672 nan 8.250 nan 0.000 0.448 132 E N 0.394 120.630 120.200 0.060 0.000 1.997 132 E HA -0.131 4.220 4.350 0.001 0.000 0.201 132 E C 0.390 177.070 176.600 0.133 0.000 1.011 132 E CA 0.698 57.148 56.400 0.083 0.000 0.847 132 E CB -0.708 29.032 29.700 0.067 0.000 0.787 132 E HN 0.279 nan 8.360 nan 0.000 0.472 133 A N 1.861 124.763 122.820 0.135 0.000 1.446 133 A HA -0.223 4.097 4.320 0.001 0.000 0.246 133 A C -0.367 177.381 177.584 0.273 0.000 0.985 133 A CA 1.253 53.398 52.037 0.180 0.000 0.553 133 A CB -1.600 nan 19.000 nan 0.000 1.493 133 A HN 0.691 nan 8.150 nan 0.000 0.195 134 H N 2.013 121.190 119.070 0.179 0.000 2.472 134 H HA 0.788 5.344 4.556 0.001 0.000 0.335 134 H C -0.280 175.185 175.328 0.230 0.000 1.136 134 H CA -0.146 56.004 56.048 0.171 0.000 1.264 134 H CB 0.708 30.524 29.762 0.090 0.000 1.486 134 H HN 1.221 nan 8.280 nan 0.000 0.517 135 F N 1.398 120.950 119.950 -0.662 0.000 2.603 135 F HA 0.573 5.101 4.527 0.001 0.000 0.317 135 F C -1.307 174.033 175.800 -0.766 0.000 1.066 135 F CA -1.052 56.624 58.000 -0.539 0.000 0.941 135 F CB 1.766 40.530 39.000 -0.392 0.000 1.291 135 F HN 0.619 nan 8.300 nan 0.000 0.472 136 E N 2.644 122.577 120.200 -0.446 0.000 2.294 136 E HA 0.397 4.747 4.350 0.001 0.000 0.272 136 E C -2.415 174.153 176.600 -0.053 0.000 0.896 136 E CA -0.633 55.554 56.400 -0.355 0.000 0.802 136 E CB 1.280 30.949 29.700 -0.052 0.000 1.267 136 E HN 0.547 nan 8.360 nan 0.000 0.406 137 F N 3.235 123.167 119.950 -0.029 0.000 2.449 137 F HA 0.413 4.941 4.527 0.001 0.000 0.342 137 F C -0.250 175.479 175.800 -0.117 0.000 1.127 137 F CA -1.177 56.794 58.000 -0.047 0.000 0.975 137 F CB 1.765 40.754 39.000 -0.018 0.000 1.146 137 F HN 0.137 nan 8.300 nan 0.000 0.444 138 V N 3.026 122.948 119.914 0.013 0.000 2.378 138 V HA 0.639 4.760 4.120 0.001 0.000 0.288 138 V C -0.077 175.975 176.094 -0.069 0.000 1.016 138 V CA -0.585 61.641 62.300 -0.123 0.000 0.840 138 V CB 1.560 33.151 31.823 -0.387 0.000 0.994 138 V HN 0.875 nan 8.190 nan 0.000 0.431 139 T N 0.659 115.294 114.554 0.134 0.000 2.916 139 T HA 0.834 5.185 4.350 0.001 0.000 0.292 139 T C -0.468 174.488 174.700 0.426 0.000 1.064 139 T CA -0.779 61.497 62.100 0.293 0.000 1.011 139 T CB 2.294 71.343 68.868 0.302 0.000 1.152 139 T HN 0.642 nan 8.240 nan 0.000 0.510 140 T N -0.061 114.742 114.554 0.415 0.000 2.942 140 T HA 0.530 4.881 4.350 0.001 0.000 0.327 140 T C -1.326 173.585 174.700 0.351 0.000 1.360 140 T CA -0.456 61.799 62.100 0.259 0.000 1.055 140 T CB 1.872 70.659 68.868 -0.135 0.000 1.261 140 T HN 0.797 nan 8.240 nan 0.000 0.485 141 Y N 2.833 123.218 120.300 0.142 0.000 3.127 141 Y HA 0.548 5.099 4.550 0.001 0.000 0.196 141 Y C 0.866 176.822 175.900 0.094 0.000 0.920 141 Y CA 0.779 58.963 58.100 0.140 0.000 1.664 141 Y CB 0.083 38.598 38.460 0.091 0.000 1.399 141 Y HN 0.690 nan 8.280 nan 0.000 0.435 142 S N 1.370 117.050 115.700 -0.032 0.000 2.541 142 S HA 0.723 5.193 4.470 0.001 0.000 0.283 142 S C -0.441 174.105 174.600 -0.090 0.000 1.196 142 S CA 0.290 58.403 58.200 -0.145 0.000 1.062 142 S CB 1.036 64.225 63.200 -0.018 0.000 1.009 142 S HN 0.937 nan 8.310 nan 0.000 0.502 161 A N 0.823 123.614 122.820 -0.048 0.000 1.933 161 A HA -0.170 4.151 4.320 0.001 0.000 0.218 161 A C 1.817 179.344 177.584 -0.094 0.000 1.175 161 A CA 1.686 53.700 52.037 -0.039 0.000 0.628 161 A CB -0.756 18.231 19.000 -0.021 0.000 0.814 161 A HN 0.519 nan 8.150 nan 0.000 0.444 162 Y N -0.386 119.706 120.300 -0.346 0.000 2.145 162 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 162 Y C 1.810 177.411 175.900 -0.499 0.000 1.145 162 Y CA 1.958 59.766 58.100 -0.486 0.000 1.148 162 Y CB -0.499 37.501 38.460 -0.767 0.000 0.981 162 Y HN 0.270 nan 8.280 nan 0.000 0.507 163 F N -0.376 119.315 119.950 -0.432 0.000 2.407 163 F HA -0.072 4.456 4.527 0.001 0.000 0.299 163 F C 1.983 177.700 175.800 -0.138 0.000 1.097 163 F CA 0.884 58.589 58.000 -0.491 0.000 1.422 163 F CB -0.637 38.183 39.000 -0.300 0.000 1.067 163 F HN 0.057 nan 8.300 nan 0.000 0.539 164 L N -0.467 120.785 121.223 0.048 0.000 2.509 164 L HA 0.040 4.381 4.340 0.001 0.000 0.222 164 L C 1.299 178.185 176.870 0.028 0.000 1.123 164 L CA -0.106 54.774 54.840 0.067 0.000 0.856 164 L CB -0.548 41.547 42.059 0.058 0.000 0.985 164 L HN 0.055 nan 8.230 nan 0.000 0.456 165 S N -0.723 114.952 115.700 -0.043 0.000 2.568 165 S HA -0.019 4.452 4.470 0.001 0.000 0.282 165 S C 1.161 175.764 174.600 0.004 0.000 1.338 165 S CA -0.573 57.602 58.200 -0.041 0.000 1.045 165 S CB 0.962 64.095 63.200 -0.111 0.000 0.873 165 S HN 0.130 nan 8.310 nan 0.000 0.516 166 E N 2.028 122.231 120.200 0.006 0.000 2.118 166 E HA -0.180 4.170 4.350 0.001 0.000 0.195 166 E C 2.117 178.721 176.600 0.007 0.000 0.992 166 E CA 1.528 57.936 56.400 0.013 0.000 0.804 166 E CB -0.393 29.313 29.700 0.010 0.000 0.741 166 E HN 0.823 nan 8.360 nan 0.000 0.458 167 Q N -0.417 119.382 119.800 -0.001 0.000 2.030 167 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 167 Q C 2.151 178.149 176.000 -0.002 0.000 0.986 167 Q CA 1.612 57.414 55.803 -0.001 0.000 0.843 167 Q CB -0.366 28.376 28.738 0.006 0.000 0.904 167 Q HN 0.312 nan 8.270 nan 0.000 0.420 168 Y N 1.554 121.754 120.300 -0.167 0.000 2.181 168 Y HA -0.245 4.306 4.550 0.001 0.000 0.288 168 Y C 2.394 178.266 175.900 -0.047 0.000 1.146 168 Y CA 1.763 59.757 58.100 -0.177 0.000 1.164 168 Y CB -0.031 38.187 38.460 -0.403 0.000 0.982 168 Y HN -0.068 nan 8.280 nan 0.000 0.515 169 K N -0.117 120.299 120.400 0.028 0.000 2.032 169 K HA -0.224 4.097 4.320 0.001 0.000 0.209 169 K C 2.201 178.768 176.600 -0.055 0.000 1.048 169 K CA 1.417 57.707 56.287 0.004 0.000 0.927 169 K CB -0.407 32.125 32.500 0.054 0.000 0.712 169 K HN 0.389 nan 8.250 nan 0.000 0.441 170 A N 1.142 123.934 122.820 -0.047 0.000 1.898 170 A HA -0.147 4.173 4.320 0.001 0.000 0.216 170 A C 1.842 179.382 177.584 -0.074 0.000 1.181 170 A CA 1.435 53.444 52.037 -0.046 0.000 0.620 170 A CB -0.373 18.611 19.000 -0.027 0.000 0.819 170 A HN 0.420 nan 8.150 nan 0.000 0.442 171 E N -0.581 119.555 120.200 -0.107 0.000 2.077 171 E HA -0.170 4.181 4.350 0.001 0.000 0.193 171 E C 1.870 178.387 176.600 -0.139 0.000 0.989 171 E CA 1.071 57.402 56.400 -0.115 0.000 0.800 171 E CB -0.248 29.383 29.700 -0.114 0.000 0.746 171 E HN 0.442 nan 8.360 nan 0.000 0.452 172 L N 0.820 121.909 121.223 -0.224 0.000 2.046 172 L HA -0.180 4.161 4.340 0.001 0.000 0.208 172 L C 2.552 179.388 176.870 -0.058 0.000 1.077 172 L CA 1.464 56.222 54.840 -0.136 0.000 0.747 172 L CB -0.743 41.199 42.059 -0.195 0.000 0.896 172 L HN 0.025 nan 8.230 nan 0.000 0.432 173 S N -0.488 115.167 115.700 -0.075 0.000 2.370 173 S HA -0.208 4.263 4.470 0.001 0.000 0.226 173 S C 1.903 176.451 174.600 -0.087 0.000 1.033 173 S CA 1.540 59.695 58.200 -0.076 0.000 1.011 173 S CB -0.319 62.849 63.200 -0.053 0.000 0.852 173 S HN 0.519 nan 8.310 nan 0.000 0.457 174 N N 1.032 119.688 118.700 -0.074 0.000 2.289 174 N HA 0.013 4.754 4.740 0.001 0.000 0.184 174 N C 1.462 176.922 175.510 -0.084 0.000 1.016 174 N CA 1.129 54.137 53.050 -0.069 0.000 0.872 174 N CB -0.441 38.013 38.487 -0.055 0.000 0.973 174 N HN 0.359 nan 8.380 nan 0.000 0.433 175 S N -1.097 114.553 115.700 -0.084 0.000 2.575 175 S HA 0.267 4.738 4.470 0.001 0.000 0.215 175 S C 1.365 175.805 174.600 -0.267 0.000 0.966 175 S CA 0.455 58.599 58.200 -0.094 0.000 0.911 175 S CB 0.716 63.933 63.200 0.030 0.000 0.780 175 S HN 0.567 nan 8.310 nan 0.000 0.514 176 G N 0.933 109.548 108.800 -0.308 0.000 2.179 176 G HA2 -0.198 3.763 3.960 0.001 0.000 0.220 176 G HA3 -0.198 3.763 3.960 0.001 0.000 0.220 176 G C -0.210 174.289 174.900 -0.669 0.000 0.990 176 G CA -0.666 44.151 45.100 -0.471 0.000 0.646 176 G HN 0.386 nan 8.290 nan 0.000 0.517 177 F N 2.215 121.980 119.950 -0.308 0.000 2.388 177 F HA 0.628 5.156 4.527 0.001 0.000 0.358 177 F C 0.756 176.376 175.800 -0.301 0.000 1.122 177 F CA -0.991 56.694 58.000 -0.524 0.000 1.056 177 F CB 1.204 39.632 39.000 -0.954 0.000 1.155 177 F HN -0.172 nan 8.300 nan 0.000 0.461 178 R N 4.904 125.361 120.500 -0.073 0.000 2.204 178 R HA 0.392 4.733 4.340 0.001 0.000 0.341 178 R C -0.380 175.995 176.300 0.124 0.000 1.035 178 R CA -0.472 55.561 56.100 -0.111 0.000 0.887 178 R CB 0.901 30.879 30.300 -0.537 0.000 1.114 178 R HN 0.682 nan 8.270 nan 0.000 0.473 179 I N 3.278 123.963 120.570 0.191 0.000 2.598 179 I HA -0.092 4.079 4.170 0.001 0.000 0.284 179 I C 0.786 176.974 176.117 0.118 0.000 1.140 179 I CA 0.608 62.030 61.300 0.203 0.000 1.420 179 I CB 0.531 38.650 38.000 0.198 0.000 1.387 179 I HN 0.415 nan 8.210 nan 0.000 0.553 180 D N 3.491 123.933 120.400 0.069 0.000 2.454 180 D HA 0.103 4.744 4.640 0.001 0.000 0.219 180 D C -0.147 176.178 176.300 0.043 0.000 1.081 180 D CA 0.559 54.610 54.000 0.084 0.000 0.867 180 D CB 0.608 41.482 40.800 0.122 0.000 1.054 180 D HN 0.540 nan 8.370 nan 0.000 0.500 181 D N -0.357 120.045 120.400 0.003 0.000 2.927 181 D HA 0.309 4.950 4.640 0.001 0.000 0.219 181 D C -1.616 174.684 176.300 -0.000 0.000 1.248 181 D CA -0.463 53.539 54.000 0.004 0.000 0.861 181 D CB 2.395 43.187 40.800 -0.012 0.000 1.677 181 D HN -0.360 nan 8.370 nan 0.000 0.511 182 V N 3.464 123.402 119.914 0.040 0.000 2.531 182 V HA 0.545 4.666 4.120 0.001 0.000 0.301 182 V C -0.454 175.688 176.094 0.081 0.000 1.034 182 V CA -0.724 61.615 62.300 0.066 0.000 0.865 182 V CB 1.721 33.621 31.823 0.128 0.000 0.995 182 V HN 0.502 nan 8.190 nan 0.000 0.424 183 K N 3.203 123.648 120.400 0.075 0.000 2.443 183 K HA 0.491 4.811 4.320 0.001 0.000 0.252 183 K C -0.662 176.000 176.600 0.104 0.000 0.933 183 K CA -0.606 55.718 56.287 0.061 0.000 0.792 183 K CB 2.186 34.670 32.500 -0.025 0.000 1.185 183 K HN 0.805 nan 8.250 nan 0.000 0.425 184 E N 5.178 125.450 120.200 0.120 0.000 2.194 184 E HA 0.213 4.564 4.350 0.001 0.000 0.284 184 E C -0.982 175.583 176.600 -0.059 0.000 1.035 184 E CA -0.405 56.009 56.400 0.023 0.000 0.836 184 E CB 0.609 30.361 29.700 0.088 0.000 1.070 184 E HN 0.435 nan 8.360 nan 0.000 0.401 185 L N 3.471 124.640 121.223 -0.090 0.000 2.313 185 L HA 0.473 4.814 4.340 0.001 0.000 0.268 185 L C -0.136 176.807 176.870 0.122 0.000 1.010 185 L CA -1.097 53.714 54.840 -0.049 0.000 0.814 185 L CB 1.428 43.373 42.059 -0.191 0.000 1.304 185 L HN 0.646 nan 8.230 nan 0.000 0.441 186 D N -1.660 118.828 120.400 0.148 0.000 2.506 186 D HA 0.203 4.843 4.640 0.001 0.000 0.254 186 D C 0.281 176.691 176.300 0.184 0.000 1.089 186 D CA -0.753 53.375 54.000 0.213 0.000 1.050 186 D CB 0.514 41.388 40.800 0.123 0.000 1.221 186 D HN 0.350 nan 8.370 nan 0.000 0.589 187 N N -0.119 118.710 118.700 0.215 0.000 2.094 187 N HA -0.232 4.509 4.740 0.001 0.000 0.191 187 N C 1.357 176.860 175.510 -0.013 0.000 1.023 187 N CA 1.227 54.335 53.050 0.096 0.000 0.857 187 N CB 0.000 38.570 38.487 0.138 0.000 1.013 187 N HN 0.647 nan 8.380 nan 0.000 0.426 188 E N 0.485 120.713 120.200 0.047 0.000 2.097 188 E HA -0.252 4.099 4.350 0.001 0.000 0.196 188 E C 1.929 178.530 176.600 0.002 0.000 1.000 188 E CA 1.069 57.487 56.400 0.030 0.000 0.804 188 E CB -0.189 29.542 29.700 0.053 0.000 0.740 188 E HN 0.401 nan 8.360 nan 0.000 0.454 189 Y N 0.658 120.920 120.300 -0.063 0.000 2.165 189 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 189 Y C 1.988 177.857 175.900 -0.052 0.000 1.155 189 Y CA 1.629 59.695 58.100 -0.058 0.000 1.164 189 Y CB -0.149 38.297 38.460 -0.023 0.000 0.978 189 Y HN -0.071 nan 8.280 nan 0.000 0.513 190 V N 0.506 120.321 119.914 -0.164 0.000 2.809 190 V HA -0.230 3.891 4.120 0.001 0.000 0.256 190 V C 2.007 177.967 176.094 -0.224 0.000 1.080 190 V CA 1.749 63.929 62.300 -0.200 0.000 1.102 190 V CB -0.560 30.828 31.823 -0.726 0.000 0.705 190 V HN 0.318 nan 8.190 nan 0.000 0.475 191 K N 0.893 121.130 120.400 -0.272 0.000 2.360 191 K HA -0.235 4.085 4.320 0.001 0.000 0.201 191 K C 2.230 178.678 176.600 -0.254 0.000 1.046 191 K CA 1.464 57.585 56.287 -0.276 0.000 0.940 191 K CB -0.154 32.275 32.500 -0.118 0.000 0.748 191 K HN 0.753 nan 8.250 nan 0.000 0.465 192 Q N 0.197 119.785 119.800 -0.354 0.000 2.224 192 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 192 Q C 0.085 175.822 176.000 -0.438 0.000 0.970 192 Q CA 0.668 56.203 55.803 -0.447 0.000 0.865 192 Q CB -0.144 28.186 28.738 -0.679 0.000 0.922 192 Q HN 0.067 nan 8.270 nan 0.000 0.445 193 F N 1.725 121.528 119.950 -0.246 0.000 2.418 193 F HA 0.194 4.722 4.527 0.001 0.000 0.341 193 F C 1.216 176.922 175.800 -0.156 0.000 1.120 193 F CA -0.218 57.688 58.000 -0.155 0.000 1.232 193 F CB 0.636 39.576 39.000 -0.100 0.000 1.175 193 F HN 0.015 nan 8.300 nan 0.000 0.569 194 N N -0.429 118.332 118.700 0.102 0.000 2.282 194 N HA -0.028 4.713 4.740 0.001 0.000 0.185 194 N C 0.054 175.580 175.510 0.027 0.000 1.099 194 N CA -0.098 52.970 53.050 0.031 0.000 0.878 194 N CB 0.259 38.768 38.487 0.036 0.000 0.993 194 N HN 0.567 nan 8.380 nan 0.000 0.481 195 S N 0.219 115.957 115.700 0.064 0.000 2.568 195 S HA 0.051 4.522 4.470 0.001 0.000 0.282 195 S C 1.401 175.999 174.600 -0.003 0.000 1.338 195 S CA -0.370 57.860 58.200 0.051 0.000 1.045 195 S CB 0.962 64.229 63.200 0.111 0.000 0.873 195 S HN 0.086 nan 8.310 nan 0.000 0.516 196 M N 1.668 121.278 119.600 0.017 0.000 2.213 196 M HA -0.054 4.426 4.480 0.001 0.000 0.263 196 M C 1.919 178.227 176.300 0.013 0.000 1.062 196 M CA 1.506 56.808 55.300 0.003 0.000 1.105 196 M CB -0.355 32.254 32.600 0.015 0.000 1.385 196 M HN 0.914 nan 8.290 nan 0.000 0.417 197 W N 1.508 122.709 121.300 -0.164 0.000 2.354 197 W HA -0.217 4.443 4.660 0.001 0.000 0.315 197 W C 2.273 178.612 176.519 -0.299 0.000 1.206 197 W CA 1.648 58.866 57.345 -0.212 0.000 1.290 197 W CB -0.180 29.172 29.460 -0.179 0.000 1.152 197 W HN 0.215 nan 8.180 nan 0.000 0.489 198 A N 1.216 123.782 122.820 -0.423 0.000 1.908 198 A HA -0.239 4.082 4.320 0.001 0.000 0.218 198 A C 1.978 179.152 177.584 -0.683 0.000 1.181 198 A CA 1.951 53.507 52.037 -0.801 0.000 0.627 198 A CB -0.824 17.813 19.000 -0.604 0.000 0.818 198 A HN 0.179 nan 8.150 nan 0.000 0.445 199 K N -0.214 119.887 120.400 -0.497 0.000 2.057 199 K HA -0.111 4.210 4.320 0.001 0.000 0.207 199 K C 2.134 178.402 176.600 -0.553 0.000 1.049 199 K CA 1.494 57.393 56.287 -0.646 0.000 0.931 199 K CB -0.407 31.860 32.500 -0.389 0.000 0.714 199 K HN 0.517 nan 8.250 nan 0.000 0.440 200 R N 0.614 120.911 120.500 -0.338 0.000 2.083 200 R HA -0.053 4.288 4.340 0.001 0.000 0.237 200 R C 2.535 178.640 176.300 -0.325 0.000 1.137 200 R CA 1.169 57.124 56.100 -0.240 0.000 0.951 200 R CB -0.423 29.757 30.300 -0.200 0.000 0.851 200 R HN 0.122 nan 8.270 nan 0.000 0.434 201 L N -0.183 120.714 121.223 -0.544 0.000 2.046 201 L HA -0.145 4.196 4.340 0.001 0.000 0.208 201 L C 2.640 179.398 176.870 -0.187 0.000 1.077 201 L CA 1.231 55.814 54.840 -0.428 0.000 0.747 201 L CB -0.523 41.179 42.059 -0.595 0.000 0.896 201 L HN 0.270 nan 8.230 nan 0.000 0.432 202 A N -0.399 122.198 122.820 -0.372 0.000 1.897 202 A HA -0.132 4.189 4.320 0.001 0.000 0.215 202 A C 1.871 179.405 177.584 -0.082 0.000 1.181 202 A CA 1.217 53.069 52.037 -0.310 0.000 0.620 202 A CB -0.503 18.152 19.000 -0.576 0.000 0.821 202 A HN 0.312 nan 8.150 nan 0.000 0.443 203 F N 0.241 120.129 119.950 -0.103 0.000 2.710 203 F HA 0.212 4.739 4.527 0.000 0.000 0.298 203 F C 1.922 177.685 175.800 -0.062 0.000 1.137 203 F CA -0.376 57.579 58.000 -0.075 0.000 1.444 203 F CB -1.087 37.865 39.000 -0.079 0.000 1.111 203 F HN 0.214 nan 8.300 nan 0.000 0.580 204 G N 0.070 108.927 108.800 0.094 0.000 2.735 204 G HA2 0.161 4.122 3.960 0.001 0.000 0.192 204 G HA3 0.161 4.122 3.960 0.001 0.000 0.192 204 G C 0.247 175.163 174.900 0.026 0.000 1.547 204 G CA -0.669 44.450 45.100 0.032 0.000 1.080 204 G HN -0.012 nan 8.290 nan 0.000 0.569 205 R N 0.209 120.708 120.500 -0.003 0.000 2.784 205 R HA 0.126 4.466 4.340 0.001 0.000 0.266 205 R C 0.475 176.778 176.300 0.005 0.000 1.044 205 R CA -0.229 55.868 56.100 -0.004 0.000 1.151 205 R CB 0.429 30.715 30.300 -0.024 0.000 1.037 205 R HN 0.431 nan 8.270 nan 0.000 0.478 206 K N 2.554 122.962 120.400 0.012 0.000 2.484 206 K HA -0.044 4.276 4.320 0.001 0.000 0.280 206 K C -0.494 176.090 176.600 -0.026 0.000 1.013 206 K CA 0.780 57.080 56.287 0.022 0.000 1.029 206 K CB 0.479 32.992 32.500 0.022 0.000 0.902 206 K HN 0.446 nan 8.250 nan 0.000 0.481 207 R N 2.169 122.641 120.500 -0.047 0.000 2.725 207 R HA 0.232 4.572 4.340 0.001 0.000 0.277 207 R C -1.027 175.067 176.300 -0.343 0.000 0.987 207 R CA -0.853 55.089 56.100 -0.262 0.000 0.901 207 R CB 2.217 32.203 30.300 -0.522 0.000 1.207 207 R HN 0.497 nan 8.270 nan 0.000 0.463 208 S N 2.040 117.505 115.700 -0.391 0.000 2.513 208 S HA 0.464 4.935 4.470 0.001 0.000 0.276 208 S C -0.868 173.263 174.600 -0.780 0.000 1.254 208 S CA -0.234 57.696 58.200 -0.451 0.000 1.053 208 S CB 0.269 63.278 63.200 -0.319 0.000 0.958 208 S HN 0.255 nan 8.310 nan 0.000 0.491 209 F N 2.123 121.780 119.950 -0.488 0.000 2.532 209 F HA 0.614 5.142 4.527 0.001 0.000 0.321 209 F C -0.571 174.866 175.800 -0.604 0.000 1.089 209 F CA -0.942 56.865 58.000 -0.322 0.000 0.926 209 F CB 1.266 40.270 39.000 0.005 0.000 1.168 209 F HN 0.394 nan 8.300 nan 0.000 0.459 210 F N 1.575 121.665 119.950 0.235 0.000 2.518 210 F HA 0.513 5.041 4.527 0.001 0.000 0.323 210 F C -0.112 175.642 175.800 -0.076 0.000 1.129 210 F CA -0.895 57.148 58.000 0.072 0.000 0.920 210 F CB 1.867 40.929 39.000 0.103 0.000 1.160 210 F HN 0.307 nan 8.300 nan 0.000 0.440 211 R N 2.944 123.478 120.500 0.057 0.000 2.295 211 R HA 0.729 5.069 4.340 0.001 0.000 0.324 211 R C -1.851 174.395 176.300 -0.090 0.000 0.968 211 R CA -0.444 55.629 56.100 -0.045 0.000 0.837 211 R CB 1.243 31.500 30.300 -0.072 0.000 1.133 211 R HN 0.572 nan 8.270 nan 0.000 0.450 212 V N 4.754 124.581 119.914 -0.144 0.000 2.347 212 V HA 0.354 4.474 4.120 0.001 0.000 0.280 212 V C -0.275 175.608 176.094 -0.350 0.000 1.021 212 V CA -0.363 61.854 62.300 -0.137 0.000 0.847 212 V CB 1.233 33.050 31.823 -0.011 0.000 0.990 212 V HN 0.981 nan 8.190 nan 0.000 0.444 213 S N 3.326 118.738 115.700 -0.480 0.000 2.667 213 S HA 1.046 5.517 4.470 0.001 0.000 0.292 213 S C -0.138 173.857 174.600 -1.008 0.000 1.126 213 S CA -0.058 57.559 58.200 -0.971 0.000 0.881 213 S CB 2.603 65.528 63.200 -0.458 0.000 1.132 213 S HN 1.386 nan 8.310 nan 0.000 0.492 214 G N 0.388 108.385 108.800 -1.338 0.000 2.399 214 G HA2 0.389 4.350 3.960 0.001 0.000 0.256 214 G HA3 0.389 4.350 3.960 0.001 0.000 0.256 214 G C -1.581 173.269 174.900 -0.083 0.000 1.236 214 G CA -0.332 44.514 45.100 -0.424 0.000 0.914 214 G HN 1.427 nan 8.290 nan 0.000 0.482 215 H N -0.908 118.313 119.070 0.252 0.000 2.731 215 H HA 0.826 5.383 4.556 0.001 0.000 0.368 215 H C -0.481 175.039 175.328 0.320 0.000 1.168 215 H CA -0.778 55.443 56.048 0.287 0.000 1.181 215 H CB 1.273 31.136 29.762 0.168 0.000 1.743 215 H HN 0.475 nan 8.280 nan 0.000 0.547 216 V N 0.000 120.042 119.914 0.213 0.000 2.409 216 V HA 0.000 4.121 4.120 0.001 0.000 0.244 216 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 216 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556