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 3gvg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKPLIAGNW KMNLNHYEAI ALVQKIAFSL PDKYYDRVDV AVIPPFTDLR DATA SEQUENCE SVQTLVDGDK LRLTYGAQDL SPHDSGAYTG DVSGAFLAKL GCSYVVVGHS DATA SEQUENCE ERRTYHNEDD ALVAAKAATA LKHGLTPIVC IGEHLDVREA GNHVAHNIEQ DATA SEQUENCE LRGSLAGLLA EQIGSVVIAY EPVWAIGTGR VASAADAQEV CAAIRKELAS DATA SEQUENCE LASPRIADTV RVLYGGSVNA KNVGDIVAQD DVDGGLVGGA SLDGEHFATL DATA SEQUENCE AAIAAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 R N 1.485 122.000 120.500 0.024 0.000 2.297 3 R HA 0.360 4.701 4.340 0.001 0.000 0.308 3 R C -0.246 176.074 176.300 0.033 0.000 1.029 3 R CA -0.595 55.524 56.100 0.031 0.000 0.929 3 R CB 0.889 31.209 30.300 0.032 0.000 1.046 3 R HN 0.401 nan 8.270 nan 0.000 0.461 4 K N 4.858 125.282 120.400 0.040 0.000 2.379 4 K HA 0.139 4.459 4.320 0.001 0.000 0.284 4 K C -2.048 174.579 176.600 0.044 0.000 1.044 4 K CA -1.543 54.770 56.287 0.045 0.000 0.974 4 K CB 0.636 33.170 32.500 0.056 0.000 0.962 4 K HN 0.266 nan 8.250 nan 0.000 0.474 5 P HA 0.029 nan 4.420 nan 0.000 0.272 5 P C -1.203 176.112 177.300 0.025 0.000 1.230 5 P CA -0.473 62.642 63.100 0.025 0.000 0.788 5 P CB 0.683 32.389 31.700 0.009 0.000 0.949 6 L N 2.757 123.987 121.223 0.012 0.000 2.381 6 L HA 0.486 4.827 4.340 0.001 0.000 0.274 6 L C -1.149 175.706 176.870 -0.025 0.000 0.988 6 L CA -0.543 54.294 54.840 -0.005 0.000 0.824 6 L CB 1.109 43.151 42.059 -0.029 0.000 1.263 6 L HN 0.172 nan 8.230 nan 0.000 0.410 7 I N 5.207 125.758 120.570 -0.032 0.000 2.382 7 I HA 0.588 4.758 4.170 0.001 0.000 0.285 7 I C -0.146 176.026 176.117 0.091 0.000 1.007 7 I CA -0.402 60.879 61.300 -0.032 0.000 1.142 7 I CB 1.312 39.202 38.000 -0.184 0.000 1.289 7 I HN 0.801 nan 8.210 nan 0.000 0.453 8 A N 5.019 127.914 122.820 0.125 0.000 2.318 8 A HA 0.771 5.091 4.320 0.001 0.000 0.317 8 A C 0.225 177.956 177.584 0.245 0.000 1.159 8 A CA -0.546 51.568 52.037 0.128 0.000 0.799 8 A CB 1.244 20.178 19.000 -0.109 0.000 1.194 8 A HN 0.776 nan 8.150 nan 0.000 0.479 9 G N 1.720 110.662 108.800 0.237 0.000 2.428 9 G HA2 0.397 4.358 3.960 0.001 0.000 0.320 9 G HA3 0.397 4.358 3.960 0.001 0.000 0.320 9 G C -0.314 174.613 174.900 0.044 0.000 1.098 9 G CA -0.481 44.660 45.100 0.069 0.000 0.984 9 G HN 0.658 nan 8.290 nan 0.000 0.444 10 N N 2.634 121.377 118.700 0.072 0.000 2.415 10 N HA 0.071 4.811 4.740 0.001 0.000 0.250 10 N C 0.696 176.291 175.510 0.143 0.000 1.127 10 N CA -0.993 52.073 53.050 0.027 0.000 0.945 10 N CB 0.336 38.821 38.487 -0.003 0.000 1.196 10 N HN 0.513 nan 8.380 nan 0.000 0.499 11 W N 3.795 125.005 121.300 -0.150 0.000 2.525 11 W HA 0.079 4.740 4.660 0.001 0.000 0.259 11 W C 1.046 177.484 176.519 -0.135 0.000 1.253 11 W CA -0.196 57.060 57.345 -0.148 0.000 1.262 11 W CB -0.675 28.696 29.460 -0.148 0.000 1.122 11 W HN 0.515 nan 8.180 nan 0.000 0.607 12 K N -1.531 118.896 120.400 0.046 0.000 1.850 12 K HA -0.333 3.988 4.320 0.001 0.000 0.415 12 K C 0.273 176.867 176.600 -0.011 0.000 1.767 12 K CA 1.145 57.405 56.287 -0.044 0.000 0.759 12 K CB -1.514 30.953 32.500 -0.055 0.000 1.141 12 K HN 0.019 nan 8.250 nan 0.000 0.757 13 M N 2.617 122.204 119.600 -0.022 0.000 3.561 13 M HA 0.104 4.585 4.480 0.001 0.000 0.230 13 M C -1.175 175.124 176.300 -0.002 0.000 1.387 13 M CA 0.117 55.409 55.300 -0.015 0.000 1.570 13 M CB -0.398 32.190 32.600 -0.020 0.000 1.057 13 M HN 0.290 nan 8.290 nan 0.000 0.607 14 N N 4.024 122.741 118.700 0.028 0.000 2.287 14 N HA 0.599 5.339 4.740 0.001 0.000 0.289 14 N C -1.481 174.047 175.510 0.030 0.000 1.066 14 N CA -0.426 52.623 53.050 -0.002 0.000 0.841 14 N CB 2.347 40.807 38.487 -0.044 0.000 1.599 14 N HN 0.566 nan 8.380 nan 0.000 0.476 15 L N 0.770 121.964 121.223 -0.049 0.000 1.598 15 L HA -0.206 4.134 4.340 0.001 0.000 0.488 15 L C -0.087 176.751 176.870 -0.053 0.000 1.002 15 L CA -0.430 54.355 54.840 -0.092 0.000 1.191 15 L CB -1.021 40.943 42.059 -0.159 0.000 1.600 15 L HN 0.765 nan 8.230 nan 0.000 0.867 16 N N 2.586 121.172 118.700 -0.190 0.000 2.322 16 N HA 0.200 4.941 4.740 0.001 0.000 0.270 16 N C 1.236 176.595 175.510 -0.252 0.000 1.286 16 N CA 0.428 53.342 53.050 -0.227 0.000 0.948 16 N CB 0.177 38.433 38.487 -0.385 0.000 1.164 16 N HN 0.723 nan 8.380 nan 0.000 0.551 17 H N -1.447 117.513 119.070 -0.183 0.000 2.462 17 H HA -0.109 4.447 4.556 0.001 0.000 0.292 17 H C 1.234 176.556 175.328 -0.010 0.000 1.049 17 H CA 1.439 57.460 56.048 -0.045 0.000 1.334 17 H CB -0.606 29.172 29.762 0.027 0.000 1.404 17 H HN 0.798 nan 8.280 nan 0.000 0.544 18 Y N 1.163 121.210 120.300 -0.421 0.000 2.448 18 Y HA 0.240 4.790 4.550 0.000 0.000 0.289 18 Y C 2.048 177.881 175.900 -0.112 0.000 1.114 18 Y CA 0.065 58.043 58.100 -0.203 0.000 1.235 18 Y CB -0.292 38.029 38.460 -0.232 0.000 1.045 18 Y HN 0.069 nan 8.280 nan 0.000 0.554 19 E N 1.375 121.330 120.200 -0.409 0.000 2.110 19 E HA -0.166 4.184 4.350 0.001 0.000 0.193 19 E C 2.414 178.933 176.600 -0.135 0.000 0.988 19 E CA 1.069 57.330 56.400 -0.232 0.000 0.804 19 E CB -0.210 29.299 29.700 -0.319 0.000 0.745 19 E HN 0.615 nan 8.360 nan 0.000 0.458 20 A N 1.500 124.297 122.820 -0.039 0.000 1.877 20 A HA -0.192 4.129 4.320 0.001 0.000 0.216 20 A C 2.153 179.840 177.584 0.171 0.000 1.186 20 A CA 1.098 53.251 52.037 0.193 0.000 0.620 20 A CB -0.426 18.784 19.000 0.350 0.000 0.822 20 A HN 0.114 nan 8.150 nan 0.000 0.443 21 I N 0.015 120.653 120.570 0.114 0.000 2.179 21 I HA -0.255 3.915 4.170 0.001 0.000 0.242 21 I C 2.953 179.116 176.117 0.077 0.000 1.088 21 I CA 1.513 62.877 61.300 0.107 0.000 1.357 21 I CB -1.588 36.476 38.000 0.106 0.000 1.051 21 I HN 0.377 nan 8.210 nan 0.000 0.409 22 A N 0.498 123.340 122.820 0.037 0.000 1.933 22 A HA -0.212 4.108 4.320 0.001 0.000 0.218 22 A C 2.306 179.879 177.584 -0.019 0.000 1.175 22 A CA 1.499 53.535 52.037 -0.002 0.000 0.628 22 A CB -0.843 18.145 19.000 -0.020 0.000 0.814 22 A HN 0.385 nan 8.150 nan 0.000 0.444 23 L N -0.127 121.061 121.223 -0.058 0.000 2.027 23 L HA -0.067 4.273 4.340 0.001 0.000 0.206 23 L C 2.365 179.262 176.870 0.045 0.000 1.074 23 L CA 1.852 56.628 54.840 -0.105 0.000 0.745 23 L CB -0.602 41.230 42.059 -0.377 0.000 0.898 23 L HN 0.138 nan 8.230 nan 0.000 0.433 24 V N -0.231 119.770 119.914 0.146 0.000 2.407 24 V HA -0.322 3.799 4.120 0.001 0.000 0.248 24 V C 2.587 178.810 176.094 0.215 0.000 1.055 24 V CA 2.009 64.442 62.300 0.221 0.000 1.049 24 V CB -0.719 31.241 31.823 0.228 0.000 0.662 24 V HN 0.567 nan 8.190 nan 0.000 0.455 25 Q N -0.331 119.573 119.800 0.174 0.000 2.119 25 Q HA -0.258 4.082 4.340 0.001 0.000 0.201 25 Q C 2.322 178.464 176.000 0.236 0.000 0.972 25 Q CA 1.576 57.514 55.803 0.225 0.000 0.847 25 Q CB -0.198 28.588 28.738 0.079 0.000 0.903 25 Q HN 0.477 nan 8.270 nan 0.000 0.433 26 K N 1.352 121.825 120.400 0.123 0.000 2.057 26 K HA -0.132 4.188 4.320 0.001 0.000 0.207 26 K C 1.683 178.396 176.600 0.189 0.000 1.049 26 K CA 1.264 57.617 56.287 0.110 0.000 0.931 26 K CB -0.243 32.276 32.500 0.031 0.000 0.714 26 K HN 0.146 nan 8.250 nan 0.000 0.440 27 I N 0.241 120.939 120.570 0.213 0.000 2.202 27 I HA -0.244 3.927 4.170 0.001 0.000 0.242 27 I C 2.298 178.583 176.117 0.280 0.000 1.091 27 I CA 1.251 62.710 61.300 0.265 0.000 1.368 27 I CB -0.443 37.767 38.000 0.351 0.000 1.058 27 I HN 0.240 nan 8.210 nan 0.000 0.410 28 A N 0.431 123.439 122.820 0.313 0.000 1.933 28 A HA -0.186 4.134 4.320 0.001 0.000 0.218 28 A C 2.065 179.763 177.584 0.190 0.000 1.175 28 A CA 1.578 53.781 52.037 0.277 0.000 0.628 28 A CB -0.951 18.201 19.000 0.252 0.000 0.814 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 F N -0.300 119.725 119.950 0.124 0.000 2.710 29 F HA 0.026 4.554 4.527 0.002 0.000 0.298 29 F C 2.292 178.147 175.800 0.092 0.000 1.137 29 F CA 0.957 59.015 58.000 0.097 0.000 1.444 29 F CB 0.359 39.401 39.000 0.071 0.000 1.111 29 F HN 0.130 nan 8.300 nan 0.000 0.580 30 S N -0.411 115.428 115.700 0.231 0.000 2.492 30 S HA 0.126 4.597 4.470 0.001 0.000 0.218 30 S C 0.315 174.981 174.600 0.109 0.000 1.016 30 S CA -0.074 58.217 58.200 0.152 0.000 0.916 30 S CB 0.155 63.432 63.200 0.128 0.000 0.791 30 S HN 0.060 nan 8.310 nan 0.000 0.513 31 L N 3.861 125.152 121.223 0.114 0.000 2.262 31 L HA 0.480 4.820 4.340 0.001 0.000 0.288 31 L C -2.871 174.083 176.870 0.139 0.000 1.035 31 L CA -2.380 52.496 54.840 0.061 0.000 0.820 31 L CB 0.354 42.383 42.059 -0.050 0.000 1.204 31 L HN -0.166 nan 8.230 nan 0.000 0.424 32 P HA 0.023 nan 4.420 nan 0.000 0.265 32 P C -0.063 177.338 177.300 0.168 0.000 1.187 32 P CA 0.248 63.455 63.100 0.178 0.000 0.766 32 P CB 0.629 32.420 31.700 0.151 0.000 0.820 33 D N 1.954 122.448 120.400 0.157 0.000 2.263 33 D HA -0.174 4.466 4.640 0.001 0.000 0.208 33 D C 1.728 178.145 176.300 0.195 0.000 0.971 33 D CA 1.104 55.272 54.000 0.279 0.000 0.867 33 D CB 0.084 40.986 40.800 0.170 0.000 0.929 33 D HN 0.441 nan 8.370 nan 0.000 0.492 34 K N -0.664 119.729 120.400 -0.012 0.000 2.211 34 K HA -0.223 4.098 4.320 0.001 0.000 0.204 34 K C 1.485 178.012 176.600 -0.121 0.000 1.047 34 K CA 1.158 57.378 56.287 -0.111 0.000 0.935 34 K CB -0.581 31.762 32.500 -0.261 0.000 0.728 34 K HN 0.318 nan 8.250 nan 0.000 0.452 35 Y N 0.302 120.564 120.300 -0.064 0.000 2.293 35 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 35 Y C 1.753 177.566 175.900 -0.146 0.000 1.137 35 Y CA 0.976 58.984 58.100 -0.154 0.000 1.202 35 Y CB -0.271 38.026 38.460 -0.271 0.000 0.990 35 Y HN -0.009 nan 8.280 nan 0.000 0.537 36 Y N -0.068 120.318 120.300 0.143 0.000 2.403 36 Y HA -0.230 4.321 4.550 0.001 0.000 0.291 36 Y C 1.834 177.775 175.900 0.068 0.000 1.143 36 Y CA 1.071 59.229 58.100 0.096 0.000 1.257 36 Y CB -0.434 38.072 38.460 0.076 0.000 0.984 36 Y HN 0.148 nan 8.280 nan 0.000 0.550 37 D N -0.470 120.038 120.400 0.180 0.000 2.312 37 D HA -0.065 4.575 4.640 0.001 0.000 0.211 37 D C 1.656 178.006 176.300 0.083 0.000 0.964 37 D CA 0.926 54.991 54.000 0.108 0.000 0.877 37 D CB -0.010 40.828 40.800 0.064 0.000 0.924 37 D HN 0.413 nan 8.370 nan 0.000 0.515 38 R N -0.548 120.004 120.500 0.086 0.000 2.419 38 R HA 0.247 4.587 4.340 0.001 0.000 0.235 38 R C -0.037 176.301 176.300 0.063 0.000 0.899 38 R CA -0.001 56.140 56.100 0.069 0.000 1.048 38 R CB 2.154 32.498 30.300 0.073 0.000 1.182 38 R HN -0.073 nan 8.270 nan 0.000 0.544 39 V N 1.327 121.281 119.914 0.067 0.000 2.932 39 V HA 0.274 4.394 4.120 0.001 0.000 0.307 39 V C -1.849 174.297 176.094 0.086 0.000 1.147 39 V CA -0.917 61.406 62.300 0.039 0.000 0.951 39 V CB 2.605 34.410 31.823 -0.031 0.000 1.031 39 V HN -0.008 nan 8.190 nan 0.000 0.426 40 D N 4.011 124.467 120.400 0.094 0.000 2.225 40 D HA 0.536 5.177 4.640 0.001 0.000 0.248 40 D C -0.620 175.755 176.300 0.126 0.000 1.096 40 D CA 0.185 54.275 54.000 0.151 0.000 0.863 40 D CB 2.007 42.904 40.800 0.161 0.000 1.156 40 D HN 0.368 nan 8.370 nan 0.000 0.450 41 V N 1.242 121.282 119.914 0.210 0.000 2.483 41 V HA 0.728 4.849 4.120 0.001 0.000 0.297 41 V C -0.149 176.123 176.094 0.298 0.000 1.027 41 V CA -0.786 61.641 62.300 0.211 0.000 0.855 41 V CB 1.576 33.530 31.823 0.219 0.000 0.995 41 V HN 0.687 nan 8.190 nan 0.000 0.424 42 A N 4.127 127.124 122.820 0.295 0.000 2.414 42 A HA 0.946 5.267 4.320 0.001 0.000 0.306 42 A C -0.657 177.081 177.584 0.258 0.000 1.054 42 A CA -0.650 51.540 52.037 0.255 0.000 0.724 42 A CB 2.105 21.175 19.000 0.117 0.000 1.267 42 A HN 1.446 nan 8.150 nan 0.000 0.418 43 V N -0.062 119.950 119.914 0.165 0.000 2.547 43 V HA 0.774 4.894 4.120 0.001 0.000 0.299 43 V C -0.594 175.334 176.094 -0.276 0.000 1.040 43 V CA -0.711 61.553 62.300 -0.060 0.000 0.913 43 V CB 1.422 33.251 31.823 0.010 0.000 0.992 43 V HN 0.603 nan 8.190 nan 0.000 0.449 44 I N 4.014 124.220 120.570 -0.607 0.000 2.668 44 I HA 0.473 4.643 4.170 0.001 0.000 0.276 44 I C -2.688 172.919 176.117 -0.850 0.000 1.139 44 I CA -1.955 59.035 61.300 -0.516 0.000 1.133 44 I CB 0.602 38.453 38.000 -0.248 0.000 1.327 44 I HN 0.487 nan 8.210 nan 0.000 0.520 45 P HA 0.421 nan 4.420 nan 0.000 0.278 45 P C -2.569 174.499 177.300 -0.385 0.000 1.266 45 P CA -1.769 60.782 63.100 -0.915 0.000 0.807 45 P CB -0.014 31.139 31.700 -0.912 0.000 1.094 46 P HA 0.005 nan 4.420 nan 0.000 0.269 46 P C 0.635 177.876 177.300 -0.097 0.000 1.217 46 P CA 0.271 63.267 63.100 -0.175 0.000 0.783 46 P CB 0.014 31.695 31.700 -0.032 0.000 0.898 47 F N 0.295 120.230 119.950 -0.025 0.000 2.120 47 F HA -0.203 4.324 4.527 0.000 0.000 0.300 47 F C 2.366 178.158 175.800 -0.014 0.000 1.095 47 F CA 2.218 60.209 58.000 -0.015 0.000 1.249 47 F CB -2.089 36.914 39.000 0.005 0.000 0.995 47 F HN 0.290 nan 8.300 nan 0.000 0.480 48 T N -3.420 111.249 114.554 0.192 0.000 3.051 48 T HA -0.104 4.247 4.350 0.001 0.000 0.269 48 T C 1.142 175.885 174.700 0.072 0.000 1.127 48 T CA 1.254 63.417 62.100 0.105 0.000 1.107 48 T CB -0.277 68.646 68.868 0.092 0.000 0.898 48 T HN 0.129 nan 8.240 nan 0.000 0.517 49 D N 0.459 120.899 120.400 0.066 0.000 2.360 49 D HA 0.272 4.913 4.640 0.001 0.000 0.210 49 D C 1.865 178.155 176.300 -0.017 0.000 1.047 49 D CA 0.018 54.052 54.000 0.057 0.000 0.854 49 D CB 0.055 40.895 40.800 0.066 0.000 0.936 49 D HN 0.368 nan 8.370 nan 0.000 0.514 50 L N 0.308 121.520 121.223 -0.018 0.000 2.056 50 L HA -0.115 4.225 4.340 0.001 0.000 0.207 50 L C 2.506 179.313 176.870 -0.104 0.000 1.078 50 L CA 0.734 55.532 54.840 -0.070 0.000 0.749 50 L CB -0.186 41.898 42.059 0.042 0.000 0.901 50 L HN -0.054 nan 8.230 nan 0.000 0.433 51 R N 0.468 120.940 120.500 -0.047 0.000 2.083 51 R HA -0.147 4.193 4.340 0.001 0.000 0.237 51 R C 2.319 178.584 176.300 -0.058 0.000 1.137 51 R CA 2.179 58.250 56.100 -0.049 0.000 0.951 51 R CB -0.757 29.518 30.300 -0.040 0.000 0.851 51 R HN 0.177 nan 8.270 nan 0.000 0.434 52 S N -0.639 115.043 115.700 -0.029 0.000 2.368 52 S HA -0.078 4.392 4.470 0.001 0.000 0.225 52 S C 1.917 176.494 174.600 -0.037 0.000 1.030 52 S CA 1.312 59.520 58.200 0.014 0.000 0.999 52 S CB -0.223 63.042 63.200 0.109 0.000 0.844 52 S HN 0.170 nan 8.310 nan 0.000 0.459 53 V N 2.254 122.095 119.914 -0.122 0.000 2.358 53 V HA -0.152 3.968 4.120 0.001 0.000 0.246 53 V C 2.693 178.552 176.094 -0.391 0.000 1.047 53 V CA 1.627 63.788 62.300 -0.233 0.000 1.035 53 V CB -0.669 30.949 31.823 -0.341 0.000 0.658 53 V HN 0.481 nan 8.190 nan 0.000 0.452 54 Q N 0.324 119.833 119.800 -0.486 0.000 2.061 54 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 54 Q C 2.210 178.159 176.000 -0.085 0.000 0.984 54 Q CA 2.725 58.316 55.803 -0.353 0.000 0.846 54 Q CB -0.533 28.125 28.738 -0.133 0.000 0.902 54 Q HN 0.605 nan 8.270 nan 0.000 0.421 55 T N 2.184 116.704 114.554 -0.058 0.000 2.720 55 T HA -0.161 4.190 4.350 0.001 0.000 0.268 55 T C 1.878 176.586 174.700 0.013 0.000 1.037 55 T CA 1.380 63.477 62.100 -0.005 0.000 1.144 55 T CB -0.333 68.535 68.868 0.001 0.000 0.864 55 T HN 0.261 nan 8.240 nan 0.000 0.444 56 L N 1.119 122.346 121.223 0.006 0.000 2.005 56 L HA -0.003 4.338 4.340 0.001 0.000 0.207 56 L C 2.456 179.358 176.870 0.054 0.000 1.072 56 L CA 1.526 56.390 54.840 0.040 0.000 0.744 56 L CB -0.733 41.358 42.059 0.052 0.000 0.895 56 L HN 0.055 nan 8.230 nan 0.000 0.433 57 V N 0.071 120.012 119.914 0.045 0.000 2.295 57 V HA -0.278 3.842 4.120 0.001 0.000 0.246 57 V C 2.236 178.388 176.094 0.097 0.000 1.049 57 V CA 2.063 64.423 62.300 0.100 0.000 1.024 57 V CB -0.791 31.148 31.823 0.192 0.000 0.648 57 V HN 0.479 nan 8.190 nan 0.000 0.447 58 D N 0.386 120.843 120.400 0.094 0.000 2.149 58 D HA -0.050 4.590 4.640 0.001 0.000 0.201 58 D C 2.198 178.529 176.300 0.051 0.000 0.972 58 D CA 1.480 55.526 54.000 0.077 0.000 0.835 58 D CB -0.536 40.312 40.800 0.081 0.000 0.966 58 D HN 0.458 nan 8.370 nan 0.000 0.476 59 G N 0.433 109.261 108.800 0.047 0.000 2.408 59 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 59 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 59 G C 1.047 175.972 174.900 0.042 0.000 1.150 59 G CA 0.518 45.643 45.100 0.040 0.000 0.776 59 G HN 0.110 nan 8.290 nan 0.000 0.542 60 D N 0.074 120.504 120.400 0.049 0.000 2.349 60 D HA 0.141 4.782 4.640 0.001 0.000 0.214 60 D C 0.621 176.936 176.300 0.025 0.000 1.063 60 D CA -0.097 53.931 54.000 0.048 0.000 0.847 60 D CB 0.130 40.974 40.800 0.075 0.000 0.933 60 D HN 0.225 nan 8.370 nan 0.000 0.513 61 K N 0.428 120.842 120.400 0.023 0.000 3.077 61 K HA -0.182 4.139 4.320 0.001 0.000 0.264 61 K C -0.216 176.369 176.600 -0.026 0.000 1.008 61 K CA 0.192 56.480 56.287 0.003 0.000 0.740 61 K CB -1.621 30.876 32.500 -0.006 0.000 1.273 61 K HN 0.299 nan 8.250 nan 0.000 0.477 62 L N 0.254 121.473 121.223 -0.007 0.000 2.452 62 L HA 0.101 4.441 4.340 0.001 0.000 0.267 62 L C 1.838 178.639 176.870 -0.116 0.000 1.188 62 L CA -0.020 54.791 54.840 -0.048 0.000 0.821 62 L CB 0.336 42.415 42.059 0.033 0.000 1.102 62 L HN 0.201 nan 8.230 nan 0.000 0.470 63 R N 1.092 121.394 120.500 -0.330 0.000 2.280 63 R HA 0.114 4.454 4.340 0.001 0.000 0.195 63 R C -0.087 176.043 176.300 -0.284 0.000 0.935 63 R CA -0.202 55.620 56.100 -0.463 0.000 1.033 63 R CB -0.063 29.646 30.300 -0.983 0.000 0.964 63 R HN 0.450 nan 8.270 nan 0.000 0.489 64 L N 0.066 121.239 121.223 -0.083 0.000 2.461 64 L HA 0.233 4.573 4.340 0.001 0.000 0.272 64 L C 0.384 177.371 176.870 0.195 0.000 1.197 64 L CA -0.099 54.868 54.840 0.212 0.000 0.836 64 L CB 0.354 42.612 42.059 0.332 0.000 1.105 64 L HN -0.103 nan 8.230 nan 0.000 0.477 65 T N -0.456 114.233 114.554 0.226 0.000 2.919 65 T HA 0.813 5.164 4.350 0.001 0.000 0.282 65 T C -0.584 174.251 174.700 0.227 0.000 1.020 65 T CA -0.445 61.740 62.100 0.142 0.000 0.994 65 T CB 1.391 70.308 68.868 0.081 0.000 1.180 65 T HN 0.839 nan 8.240 nan 0.000 0.566 66 Y N -2.543 117.833 120.300 0.127 0.000 2.655 66 Y HA 0.877 5.428 4.550 0.001 0.000 0.336 66 Y C -0.245 175.712 175.900 0.095 0.000 1.154 66 Y CA -1.285 56.855 58.100 0.066 0.000 1.055 66 Y CB 1.123 39.570 38.460 -0.021 0.000 1.295 66 Y HN 1.101 nan 8.280 nan 0.000 0.465 67 G N -0.365 108.547 108.800 0.186 0.000 2.663 67 G HA2 0.733 4.693 3.960 0.001 0.000 0.299 67 G HA3 0.733 4.693 3.960 0.001 0.000 0.299 67 G C -2.007 172.925 174.900 0.054 0.000 1.372 67 G CA -0.559 44.620 45.100 0.132 0.000 0.781 67 G HN 1.141 nan 8.290 nan 0.000 0.491 68 A N -1.139 121.710 122.820 0.048 0.000 2.346 68 A HA 0.730 5.050 4.320 0.001 0.000 0.313 68 A C 0.420 177.949 177.584 -0.092 0.000 1.140 68 A CA -0.471 51.550 52.037 -0.027 0.000 0.826 68 A CB 1.528 20.613 19.000 0.141 0.000 1.332 68 A HN 0.559 nan 8.150 nan 0.000 0.457 69 Q N -0.585 119.058 119.800 -0.262 0.000 2.360 69 Q HA 0.183 4.524 4.340 0.001 0.000 0.202 69 Q C -0.870 175.044 176.000 -0.143 0.000 0.915 69 Q CA 0.513 56.175 55.803 -0.236 0.000 0.943 69 Q CB 0.443 28.974 28.738 -0.346 0.000 1.064 69 Q HN 0.755 nan 8.270 nan 0.000 0.511 70 D N -0.736 119.631 120.400 -0.054 0.000 2.755 70 D HA 0.390 5.031 4.640 0.001 0.000 0.277 70 D C -1.971 174.476 176.300 0.245 0.000 1.261 70 D CA -0.581 53.478 54.000 0.098 0.000 0.759 70 D CB 1.095 41.955 40.800 0.100 0.000 1.279 70 D HN 0.014 nan 8.370 nan 0.000 0.420 71 L N -1.175 120.128 121.223 0.134 0.000 2.671 71 L HA 0.757 5.098 4.340 0.001 0.000 0.259 71 L C -0.913 175.933 176.870 -0.040 0.000 1.021 71 L CA -0.883 53.989 54.840 0.054 0.000 0.871 71 L CB 1.634 43.690 42.059 -0.005 0.000 1.472 71 L HN 0.337 nan 8.230 nan 0.000 0.410 72 S N 0.832 116.458 115.700 -0.125 0.000 2.572 72 S HA 0.367 4.837 4.470 0.001 0.000 0.279 72 S C -1.467 172.986 174.600 -0.244 0.000 1.341 72 S CA -0.789 57.295 58.200 -0.193 0.000 1.043 72 S CB 0.636 63.696 63.200 -0.233 0.000 0.887 72 S HN 0.721 nan 8.310 nan 0.000 0.516 73 P HA 0.013 nan 4.420 nan 0.000 0.237 73 P C -0.219 176.785 177.300 -0.493 0.000 1.178 73 P CA 0.800 63.648 63.100 -0.421 0.000 0.766 73 P CB -0.041 31.358 31.700 -0.501 0.000 0.876 74 H N -0.170 118.743 119.070 -0.261 0.000 2.525 74 H HA 0.189 4.745 4.556 0.001 0.000 0.340 74 H C 0.725 175.942 175.328 -0.185 0.000 1.168 74 H CA -0.453 55.441 56.048 -0.258 0.000 1.247 74 H CB 1.306 30.742 29.762 -0.543 0.000 1.568 74 H HN -0.130 nan 8.280 nan 0.000 0.536 75 D N 0.350 120.782 120.400 0.053 0.000 2.183 75 D HA -0.034 4.606 4.640 0.001 0.000 0.205 75 D C 0.582 176.834 176.300 -0.079 0.000 0.962 75 D CA 0.998 55.004 54.000 0.011 0.000 0.849 75 D CB 0.486 41.359 40.800 0.122 0.000 0.978 75 D HN 0.526 nan 8.370 nan 0.000 0.488 76 S N -2.067 113.653 115.700 0.033 0.000 2.611 76 S HA 0.649 5.119 4.470 0.001 0.000 0.268 76 S C 0.065 174.793 174.600 0.213 0.000 1.156 76 S CA -0.186 58.059 58.200 0.075 0.000 0.817 76 S CB 2.351 65.601 63.200 0.083 0.000 1.122 76 S HN 0.422 nan 8.310 nan 0.000 0.466 77 G N 0.333 109.255 108.800 0.204 0.000 2.265 77 G HA2 0.484 4.445 3.960 0.001 0.000 0.246 77 G HA3 0.484 4.445 3.960 0.001 0.000 0.246 77 G C -0.210 174.687 174.900 -0.006 0.000 1.299 77 G CA -0.160 45.008 45.100 0.113 0.000 1.117 77 G HN 1.985 nan 8.290 nan 0.000 0.485 78 A N -0.043 122.555 122.820 -0.371 0.000 3.056 78 A HA 0.667 4.987 4.320 0.001 0.000 0.274 78 A C -0.609 176.547 177.584 -0.712 0.000 1.661 78 A CA 0.040 51.825 52.037 -0.419 0.000 1.363 78 A CB -0.913 17.879 19.000 -0.347 0.000 1.139 78 A HN 1.058 nan 8.150 nan 0.000 0.598 79 Y N 0.259 120.555 120.300 -0.008 0.000 2.511 79 Y HA 0.199 4.749 4.550 0.001 0.000 0.356 79 Y C 0.708 176.616 175.900 0.013 0.000 1.002 79 Y CA -0.779 57.326 58.100 0.007 0.000 1.127 79 Y CB 0.214 38.691 38.460 0.029 0.000 1.137 79 Y HN 0.337 nan 8.280 nan 0.000 0.652 80 T N 1.164 115.759 114.554 0.068 0.000 2.905 80 T HA 0.279 4.630 4.350 0.001 0.000 0.299 80 T C 1.287 176.028 174.700 0.068 0.000 1.024 80 T CA 1.910 64.042 62.100 0.054 0.000 1.151 80 T CB 0.313 69.194 68.868 0.022 0.000 0.987 80 T HN 1.019 nan 8.240 nan 0.000 0.535 81 G N 3.361 112.193 108.800 0.053 0.000 2.234 81 G HA2 -0.190 3.770 3.960 0.001 0.000 0.235 81 G HA3 -0.190 3.770 3.960 0.001 0.000 0.235 81 G C -0.158 174.754 174.900 0.020 0.000 0.997 81 G CA -0.193 44.930 45.100 0.039 0.000 0.623 81 G HN 0.668 nan 8.290 nan 0.000 0.514 82 D N 0.025 120.447 120.400 0.036 0.000 2.229 82 D HA 0.620 5.261 4.640 0.001 0.000 0.249 82 D C 0.114 176.360 176.300 -0.091 0.000 1.027 82 D CA -0.233 53.756 54.000 -0.018 0.000 0.923 82 D CB 2.115 42.933 40.800 0.030 0.000 1.174 82 D HN 0.164 nan 8.370 nan 0.000 0.443 83 V N 0.982 120.751 119.914 -0.242 0.000 2.495 83 V HA 0.311 4.432 4.120 0.001 0.000 0.298 83 V C 0.303 176.156 176.094 -0.402 0.000 1.031 83 V CA -0.664 61.424 62.300 -0.353 0.000 0.871 83 V CB 1.799 33.081 31.823 -0.901 0.000 0.988 83 V HN 0.509 nan 8.190 nan 0.000 0.432 84 S N 3.248 118.506 115.700 -0.737 0.000 2.586 84 S HA 0.445 4.915 4.470 0.001 0.000 0.274 84 S C 1.445 175.656 174.600 -0.648 0.000 1.281 84 S CA 0.181 57.875 58.200 -0.843 0.000 1.035 84 S CB 1.490 63.862 63.200 -1.380 0.000 0.962 84 S HN 1.019 nan 8.310 nan 0.000 0.512 85 G N 2.614 111.082 108.800 -0.552 0.000 2.448 85 G HA2 -0.088 3.872 3.960 0.001 0.000 0.219 85 G HA3 -0.088 3.872 3.960 0.001 0.000 0.219 85 G C 1.493 176.003 174.900 -0.650 0.000 1.127 85 G CA 0.823 45.636 45.100 -0.479 0.000 0.766 85 G HN 0.949 nan 8.290 nan 0.000 0.552 86 A N 0.683 122.899 122.820 -1.006 0.000 1.933 86 A HA 0.103 4.423 4.320 0.001 0.000 0.218 86 A C 2.085 179.639 177.584 -0.050 0.000 1.175 86 A CA 1.381 53.143 52.037 -0.459 0.000 0.628 86 A CB -0.451 18.368 19.000 -0.300 0.000 0.814 86 A HN 0.264 nan 8.150 nan 0.000 0.444 87 F N 0.112 119.968 119.950 -0.158 0.000 2.146 87 F HA -0.023 4.504 4.527 0.000 0.000 0.298 87 F C 2.116 177.889 175.800 -0.046 0.000 1.096 87 F CA 0.316 58.262 58.000 -0.090 0.000 1.275 87 F CB -1.255 37.678 39.000 -0.112 0.000 1.008 87 F HN 0.099 nan 8.300 nan 0.000 0.480 88 L N -0.251 121.037 121.223 0.108 0.000 2.046 88 L HA -0.163 4.178 4.340 0.001 0.000 0.208 88 L C 2.724 179.644 176.870 0.083 0.000 1.077 88 L CA 1.226 56.128 54.840 0.102 0.000 0.747 88 L CB -1.177 40.924 42.059 0.070 0.000 0.896 88 L HN 0.117 nan 8.230 nan 0.000 0.432 89 A N 0.228 123.076 122.820 0.047 0.000 1.902 89 A HA -0.246 4.074 4.320 0.001 0.000 0.217 89 A C 2.319 179.943 177.584 0.066 0.000 1.181 89 A CA 1.934 54.002 52.037 0.051 0.000 0.623 89 A CB -0.392 18.654 19.000 0.075 0.000 0.818 89 A HN 0.202 nan 8.150 nan 0.000 0.443 90 K N -0.265 120.187 120.400 0.087 0.000 2.148 90 K HA 0.074 4.394 4.320 0.001 0.000 0.204 90 K C 1.440 178.091 176.600 0.085 0.000 1.050 90 K CA 0.949 57.286 56.287 0.083 0.000 0.942 90 K CB -0.425 32.129 32.500 0.090 0.000 0.724 90 K HN 0.461 nan 8.250 nan 0.000 0.446 91 L N -0.788 120.501 121.223 0.111 0.000 2.610 91 L HA 0.120 4.461 4.340 0.001 0.000 0.232 91 L C 0.936 177.946 176.870 0.232 0.000 1.149 91 L CA 0.510 55.439 54.840 0.148 0.000 0.872 91 L CB -0.116 42.035 42.059 0.153 0.000 0.992 91 L HN 0.520 nan 8.230 nan 0.000 0.447 92 G N -0.969 107.914 108.800 0.137 0.000 2.143 92 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 92 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 92 G C 0.313 175.118 174.900 -0.157 0.000 0.991 92 G CA -0.032 45.105 45.100 0.061 0.000 0.689 92 G HN 0.315 nan 8.290 nan 0.000 0.522 93 C N 0.763 120.027 119.300 -0.060 0.000 2.653 93 C HA 0.484 4.945 4.460 0.001 0.000 0.421 93 C C 2.154 176.977 174.990 -0.277 0.000 1.334 93 C CA 0.557 59.448 59.018 -0.212 0.000 1.885 93 C CB 1.028 28.782 27.740 0.024 0.000 2.645 93 C HN 0.551 nan 8.230 nan 0.000 0.601 94 S N 0.496 115.961 115.700 -0.392 0.000 2.421 94 S HA 0.106 4.577 4.470 0.001 0.000 0.224 94 S C -0.146 174.090 174.600 -0.606 0.000 1.035 94 S CA 0.904 58.802 58.200 -0.504 0.000 0.953 94 S CB 0.000 62.817 63.200 -0.639 0.000 0.810 94 S HN 0.769 nan 8.310 nan 0.000 0.497 95 Y N -0.552 119.707 120.300 -0.068 0.000 2.570 95 Y HA 0.720 5.271 4.550 0.001 0.000 0.345 95 Y C -0.381 175.512 175.900 -0.011 0.000 1.014 95 Y CA -1.116 56.968 58.100 -0.026 0.000 1.063 95 Y CB 1.511 39.961 38.460 -0.016 0.000 1.272 95 Y HN -0.162 nan 8.280 nan 0.000 0.477 96 V N 2.462 122.479 119.914 0.172 0.000 2.711 96 V HA 0.516 4.636 4.120 0.001 0.000 0.304 96 V C -1.453 174.697 176.094 0.093 0.000 1.097 96 V CA -0.782 61.581 62.300 0.105 0.000 0.906 96 V CB 1.723 33.595 31.823 0.081 0.000 1.015 96 V HN 0.586 nan 8.190 nan 0.000 0.427 97 V N 7.270 127.219 119.914 0.059 0.000 2.555 97 V HA 0.450 4.571 4.120 0.001 0.000 0.286 97 V C 0.166 176.296 176.094 0.060 0.000 1.044 97 V CA 0.292 62.625 62.300 0.056 0.000 1.026 97 V CB 1.325 33.171 31.823 0.039 0.000 0.981 97 V HN 0.948 nan 8.190 nan 0.000 0.480 98 V N 1.816 121.769 119.914 0.065 0.000 2.656 98 V HA 0.970 5.090 4.120 0.001 0.000 0.307 98 V C 0.647 176.780 176.094 0.064 0.000 1.051 98 V CA -0.022 62.313 62.300 0.059 0.000 0.893 98 V CB 1.109 32.957 31.823 0.042 0.000 0.999 98 V HN 1.447 nan 8.190 nan 0.000 0.426 99 G N 1.800 110.642 108.800 0.070 0.000 2.147 99 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 99 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 99 G C 0.324 175.260 174.900 0.060 0.000 1.005 99 G CA 0.594 45.731 45.100 0.062 0.000 0.713 99 G HN 1.633 nan 8.290 nan 0.000 0.515 100 H N 1.286 120.366 119.070 0.015 0.000 2.972 100 H HA 0.214 4.770 4.556 0.001 0.000 0.343 100 H C 2.101 177.429 175.328 0.001 0.000 1.054 100 H CA 1.182 57.230 56.048 -0.001 0.000 1.412 100 H CB 0.905 30.668 29.762 0.000 0.000 1.385 100 H HN 0.421 nan 8.280 nan 0.000 0.600 101 S N 3.119 118.610 115.700 -0.349 0.000 2.402 101 S HA -0.210 4.260 4.470 0.001 0.000 0.233 101 S C 1.549 176.165 174.600 0.027 0.000 1.030 101 S CA 1.615 59.729 58.200 -0.144 0.000 1.003 101 S CB -0.155 62.887 63.200 -0.264 0.000 0.813 101 S HN 0.777 nan 8.310 nan 0.000 0.477 102 E N 1.110 121.493 120.200 0.305 0.000 2.110 102 E HA -0.059 4.291 4.350 0.001 0.000 0.193 102 E C 2.541 179.261 176.600 0.201 0.000 0.988 102 E CA 1.058 57.567 56.400 0.182 0.000 0.804 102 E CB -0.103 29.793 29.700 0.326 0.000 0.745 102 E HN 0.561 nan 8.360 nan 0.000 0.458 103 R N 0.412 121.076 120.500 0.274 0.000 2.093 103 R HA 0.039 4.380 4.340 0.001 0.000 0.224 103 R C 2.296 178.713 176.300 0.195 0.000 1.101 103 R CA 0.618 56.898 56.100 0.299 0.000 0.979 103 R CB -0.144 30.296 30.300 0.234 0.000 0.877 103 R HN 0.090 nan 8.270 nan 0.000 0.441 104 R N -0.084 120.484 120.500 0.114 0.000 2.096 104 R HA -0.070 4.270 4.340 0.001 0.000 0.235 104 R C 1.991 178.310 176.300 0.031 0.000 1.127 104 R CA 1.767 57.911 56.100 0.073 0.000 0.968 104 R CB -0.215 30.120 30.300 0.058 0.000 0.861 104 R HN 0.182 nan 8.270 nan 0.000 0.440 105 T N -0.386 114.137 114.554 -0.051 0.000 2.866 105 T HA -0.032 4.318 4.350 0.001 0.000 0.250 105 T C 1.305 175.908 174.700 -0.163 0.000 1.033 105 T CA 0.961 62.960 62.100 -0.168 0.000 1.145 105 T CB -0.204 68.460 68.868 -0.340 0.000 0.866 105 T HN 0.163 nan 8.240 nan 0.000 0.434 106 Y N 0.720 120.975 120.300 -0.075 0.000 2.475 106 Y HA 0.109 4.660 4.550 0.001 0.000 0.289 106 Y C 1.995 177.634 175.900 -0.436 0.000 1.121 106 Y CA 0.274 58.205 58.100 -0.281 0.000 1.257 106 Y CB -0.104 38.099 38.460 -0.429 0.000 1.026 106 Y HN 0.379 nan 8.280 nan 0.000 0.555 107 H N -0.857 118.323 119.070 0.183 0.000 2.662 107 H HA 0.233 4.789 4.556 0.001 0.000 0.268 107 H C -0.222 175.159 175.328 0.088 0.000 1.152 107 H CA -0.252 55.873 56.048 0.129 0.000 1.072 107 H CB -0.322 29.515 29.762 0.125 0.000 1.660 107 H HN 0.314 nan 8.280 nan 0.000 0.584 108 N N 2.039 120.820 118.700 0.135 0.000 2.725 108 N HA -0.177 4.563 4.740 0.001 0.000 0.251 108 N C -0.885 174.682 175.510 0.094 0.000 1.031 108 N CA 0.349 53.455 53.050 0.093 0.000 0.720 108 N CB -0.792 37.747 38.487 0.086 0.000 0.930 108 N HN 0.511 nan 8.380 nan 0.000 0.543 109 E N 1.093 121.353 120.200 0.100 0.000 2.115 109 E HA 0.146 4.497 4.350 0.001 0.000 0.282 109 E C -0.125 176.512 176.600 0.061 0.000 0.987 109 E CA -0.691 55.757 56.400 0.079 0.000 0.797 109 E CB 0.785 30.539 29.700 0.089 0.000 1.086 109 E HN 0.304 nan 8.360 nan 0.000 0.397 110 D N 1.891 122.319 120.400 0.047 0.000 2.437 110 D HA 0.067 4.707 4.640 0.001 0.000 0.259 110 D C 0.347 176.665 176.300 0.031 0.000 1.118 110 D CA -0.575 53.449 54.000 0.040 0.000 1.017 110 D CB 0.721 41.541 40.800 0.033 0.000 1.120 110 D HN 0.061 nan 8.370 nan 0.000 0.541 111 D N -0.123 120.292 120.400 0.025 0.000 2.133 111 D HA -0.157 4.484 4.640 0.001 0.000 0.195 111 D C 1.927 178.232 176.300 0.009 0.000 0.997 111 D CA 2.267 56.276 54.000 0.016 0.000 0.840 111 D CB -0.608 40.195 40.800 0.006 0.000 0.947 111 D HN 0.557 nan 8.370 nan 0.000 0.452 112 A N 0.574 123.398 122.820 0.007 0.000 1.902 112 A HA -0.142 4.179 4.320 0.001 0.000 0.217 112 A C 2.142 179.723 177.584 -0.005 0.000 1.181 112 A CA 1.044 53.081 52.037 0.001 0.000 0.623 112 A CB -0.688 18.315 19.000 0.004 0.000 0.818 112 A HN 0.246 nan 8.150 nan 0.000 0.443 113 L N -0.050 121.172 121.223 -0.001 0.000 2.056 113 L HA -0.086 4.254 4.340 0.001 0.000 0.207 113 L C 2.380 179.241 176.870 -0.015 0.000 1.078 113 L CA 1.792 56.624 54.840 -0.014 0.000 0.749 113 L CB -0.560 41.499 42.059 0.000 0.000 0.901 113 L HN 0.152 nan 8.230 nan 0.000 0.433 114 V N 0.146 120.062 119.914 0.003 0.000 2.287 114 V HA -0.309 3.811 4.120 0.001 0.000 0.248 114 V C 2.813 178.907 176.094 -0.000 0.000 1.053 114 V CA 1.676 63.981 62.300 0.009 0.000 1.027 114 V CB -1.436 30.401 31.823 0.022 0.000 0.646 114 V HN 0.605 nan 8.190 nan 0.000 0.447 115 A N -0.089 122.729 122.820 -0.003 0.000 1.933 115 A HA -0.120 4.200 4.320 0.001 0.000 0.218 115 A C 2.414 179.988 177.584 -0.018 0.000 1.175 115 A CA 2.125 54.158 52.037 -0.007 0.000 0.628 115 A CB -0.733 18.264 19.000 -0.006 0.000 0.814 115 A HN 0.580 nan 8.150 nan 0.000 0.444 116 A N -0.251 122.550 122.820 -0.031 0.000 1.898 116 A HA -0.136 4.185 4.320 0.001 0.000 0.216 116 A C 2.114 179.660 177.584 -0.064 0.000 1.181 116 A CA 1.742 53.747 52.037 -0.054 0.000 0.620 116 A CB -0.401 18.551 19.000 -0.081 0.000 0.819 116 A HN 0.533 nan 8.150 nan 0.000 0.442 117 K N -0.285 120.080 120.400 -0.058 0.000 2.057 117 K HA -0.048 4.272 4.320 0.001 0.000 0.207 117 K C 2.314 178.904 176.600 -0.017 0.000 1.049 117 K CA 1.056 57.313 56.287 -0.049 0.000 0.931 117 K CB -0.316 32.164 32.500 -0.033 0.000 0.714 117 K HN 0.439 nan 8.250 nan 0.000 0.440 118 A N 1.592 124.408 122.820 -0.006 0.000 1.877 118 A HA -0.148 4.173 4.320 0.001 0.000 0.216 118 A C 2.385 179.969 177.584 0.001 0.000 1.186 118 A CA 1.938 53.979 52.037 0.007 0.000 0.620 118 A CB -0.729 18.277 19.000 0.010 0.000 0.822 118 A HN 0.339 nan 8.150 nan 0.000 0.443 119 A N -1.181 121.632 122.820 -0.011 0.000 1.902 119 A HA -0.084 4.236 4.320 0.001 0.000 0.217 119 A C 2.301 179.874 177.584 -0.018 0.000 1.181 119 A CA 2.289 54.315 52.037 -0.018 0.000 0.623 119 A CB -1.245 17.741 19.000 -0.024 0.000 0.818 119 A HN 0.426 nan 8.150 nan 0.000 0.443 120 T N 0.186 114.732 114.554 -0.013 0.000 2.821 120 T HA 0.032 4.383 4.350 0.001 0.000 0.267 120 T C 2.211 176.968 174.700 0.095 0.000 1.046 120 T CA 1.349 63.463 62.100 0.023 0.000 1.139 120 T CB -0.414 68.455 68.868 0.001 0.000 0.871 120 T HN 0.596 nan 8.240 nan 0.000 0.454 121 A N 1.511 124.364 122.820 0.055 0.000 1.883 121 A HA -0.057 4.263 4.320 0.001 0.000 0.217 121 A C 2.274 179.887 177.584 0.048 0.000 1.186 121 A CA 1.378 53.454 52.037 0.065 0.000 0.624 121 A CB -0.930 18.093 19.000 0.039 0.000 0.822 121 A HN 0.486 nan 8.150 nan 0.000 0.444 122 L N -0.752 120.477 121.223 0.010 0.000 2.083 122 L HA -0.186 4.154 4.340 0.001 0.000 0.209 122 L C 2.597 179.435 176.870 -0.055 0.000 1.083 122 L CA 1.781 56.611 54.840 -0.017 0.000 0.752 122 L CB -0.422 41.626 42.059 -0.018 0.000 0.899 122 L HN 0.483 nan 8.230 nan 0.000 0.433 123 K N -0.076 120.265 120.400 -0.098 0.000 2.152 123 K HA -0.208 4.113 4.320 0.001 0.000 0.206 123 K C 1.225 177.589 176.600 -0.394 0.000 1.048 123 K CA 1.539 57.682 56.287 -0.240 0.000 0.933 123 K CB -0.025 32.294 32.500 -0.301 0.000 0.721 123 K HN 0.445 nan 8.250 nan 0.000 0.447 124 H N -1.688 117.359 119.070 -0.037 0.000 2.520 124 H HA 0.220 4.777 4.556 0.001 0.000 0.284 124 H C 0.641 175.947 175.328 -0.037 0.000 1.037 124 H CA 0.426 56.452 56.048 -0.036 0.000 1.168 124 H CB 1.075 30.811 29.762 -0.044 0.000 1.497 124 H HN 0.463 nan 8.280 nan 0.000 0.547 125 G N 0.778 109.582 108.800 0.007 0.000 2.153 125 G HA2 -0.288 3.673 3.960 0.001 0.000 0.252 125 G HA3 -0.288 3.673 3.960 0.001 0.000 0.252 125 G C -0.045 174.835 174.900 -0.034 0.000 0.994 125 G CA 0.118 45.208 45.100 -0.017 0.000 0.698 125 G HN 0.293 nan 8.290 nan 0.000 0.521 126 L N 0.337 121.552 121.223 -0.014 0.000 2.360 126 L HA 0.570 4.910 4.340 0.001 0.000 0.271 126 L C 0.577 177.417 176.870 -0.051 0.000 1.057 126 L CA -0.760 54.053 54.840 -0.046 0.000 0.803 126 L CB 1.623 43.682 42.059 0.001 0.000 1.207 126 L HN 0.043 nan 8.230 nan 0.000 0.445 127 T N 3.405 117.899 114.554 -0.099 0.000 2.747 127 T HA 0.257 4.607 4.350 0.001 0.000 0.301 127 T C -2.378 172.380 174.700 0.095 0.000 0.952 127 T CA -1.107 60.979 62.100 -0.022 0.000 0.983 127 T CB 0.513 69.324 68.868 -0.094 0.000 0.930 127 T HN 0.331 nan 8.240 nan 0.000 0.494 128 P HA 0.284 nan 4.420 nan 0.000 0.275 128 P C -0.596 176.775 177.300 0.118 0.000 1.227 128 P CA -0.401 62.755 63.100 0.093 0.000 0.781 128 P CB 0.830 32.564 31.700 0.057 0.000 0.906 129 I N 3.168 123.806 120.570 0.113 0.000 2.307 129 I HA 0.156 4.326 4.170 0.001 0.000 0.287 129 I C 0.114 176.268 176.117 0.061 0.000 1.054 129 I CA -0.871 60.478 61.300 0.083 0.000 1.218 129 I CB 1.110 39.141 38.000 0.052 0.000 1.398 129 I HN -0.014 nan 8.210 nan 0.000 0.475 130 V N 5.821 125.768 119.914 0.055 0.000 2.385 130 V HA 0.165 4.286 4.120 0.001 0.000 0.269 130 V C 0.146 176.263 176.094 0.038 0.000 1.043 130 V CA -0.377 61.950 62.300 0.045 0.000 0.906 130 V CB 0.898 32.746 31.823 0.042 0.000 0.995 130 V HN 0.762 nan 8.190 nan 0.000 0.467 131 C N 7.193 126.508 119.300 0.025 0.000 2.350 131 C HA 0.762 5.222 4.460 0.001 0.000 0.348 131 C C 0.222 175.215 174.990 0.005 0.000 1.260 131 C CA -0.694 58.320 59.018 -0.008 0.000 1.966 131 C CB -0.252 27.444 27.740 -0.073 0.000 2.380 131 C HN 0.878 nan 8.230 nan 0.000 0.535 132 I N 0.665 121.256 120.570 0.034 0.000 2.969 132 I HA 1.028 5.199 4.170 0.001 0.000 0.307 132 I C -0.233 175.957 176.117 0.122 0.000 1.149 132 I CA -0.467 60.883 61.300 0.083 0.000 1.008 132 I CB 2.382 40.455 38.000 0.122 0.000 1.232 132 I HN 0.790 nan 8.210 nan 0.000 0.435 133 G N 2.566 111.452 108.800 0.143 0.000 2.404 133 G HA2 0.369 4.329 3.960 0.001 0.000 0.298 133 G HA3 0.369 4.329 3.960 0.001 0.000 0.298 133 G C -1.974 172.992 174.900 0.109 0.000 1.577 133 G CA -0.649 44.564 45.100 0.188 0.000 0.847 133 G HN 0.965 nan 8.290 nan 0.000 0.598 134 E N 0.888 121.208 120.200 0.200 0.000 2.222 134 E HA 0.518 4.868 4.350 0.001 0.000 0.272 134 E C -0.788 175.779 176.600 -0.055 0.000 0.982 134 E CA -0.545 55.868 56.400 0.023 0.000 0.842 134 E CB 1.337 31.044 29.700 0.013 0.000 1.144 134 E HN 0.557 nan 8.360 nan 0.000 0.397 135 H N 0.524 119.600 119.070 0.010 0.000 2.544 135 H HA 0.096 4.653 4.556 0.001 0.000 0.365 135 H C 0.825 176.195 175.328 0.070 0.000 1.268 135 H CA -0.448 55.632 56.048 0.054 0.000 1.400 135 H CB 0.840 30.597 29.762 -0.009 0.000 1.538 135 H HN 0.392 nan 8.280 nan 0.000 0.597 136 L N 1.257 122.622 121.223 0.237 0.000 2.141 136 L HA -0.147 4.193 4.340 0.001 0.000 0.209 136 L C 1.747 178.642 176.870 0.043 0.000 1.094 136 L CA 1.650 56.584 54.840 0.155 0.000 0.763 136 L CB -0.735 41.425 42.059 0.169 0.000 0.908 136 L HN 0.842 nan 8.230 nan 0.000 0.437 137 D N -1.135 119.296 120.400 0.051 0.000 2.123 137 D HA -0.186 4.454 4.640 0.001 0.000 0.196 137 D C 1.945 178.233 176.300 -0.020 0.000 0.992 137 D CA 1.782 55.788 54.000 0.010 0.000 0.833 137 D CB -0.882 39.923 40.800 0.009 0.000 0.954 137 D HN 0.286 nan 8.370 nan 0.000 0.455 138 V N 0.763 120.652 119.914 -0.041 0.000 2.358 138 V HA -0.197 3.924 4.120 0.001 0.000 0.246 138 V C 2.789 178.848 176.094 -0.058 0.000 1.047 138 V CA 1.737 63.993 62.300 -0.073 0.000 1.035 138 V CB -0.733 30.960 31.823 -0.217 0.000 0.658 138 V HN 0.145 nan 8.190 nan 0.000 0.452 139 R N 1.075 121.492 120.500 -0.139 0.000 2.083 139 R HA -0.196 4.144 4.340 0.001 0.000 0.237 139 R C 2.070 178.253 176.300 -0.196 0.000 1.137 139 R CA 2.072 57.988 56.100 -0.307 0.000 0.951 139 R CB -0.649 29.212 30.300 -0.730 0.000 0.851 139 R HN 0.615 nan 8.270 nan 0.000 0.434 140 E N -0.528 119.594 120.200 -0.131 0.000 2.110 140 E HA -0.109 4.242 4.350 0.001 0.000 0.193 140 E C 1.714 178.290 176.600 -0.040 0.000 0.988 140 E CA 1.154 57.507 56.400 -0.080 0.000 0.804 140 E CB -0.171 29.503 29.700 -0.043 0.000 0.745 140 E HN 0.509 nan 8.360 nan 0.000 0.458 141 A N 0.348 123.154 122.820 -0.023 0.000 2.216 141 A HA 0.082 4.402 4.320 0.001 0.000 0.214 141 A C 1.794 179.381 177.584 0.004 0.000 1.160 141 A CA 0.989 53.022 52.037 -0.007 0.000 0.725 141 A CB -0.588 18.410 19.000 -0.004 0.000 0.784 141 A HN 0.360 nan 8.150 nan 0.000 0.472 142 G N -0.802 108.021 108.800 0.038 0.000 2.160 142 G HA2 -0.246 3.714 3.960 0.001 0.000 0.251 142 G HA3 -0.246 3.714 3.960 0.001 0.000 0.251 142 G C 0.283 175.152 174.900 -0.051 0.000 1.008 142 G CA 0.405 45.549 45.100 0.075 0.000 0.724 142 G HN 0.491 nan 8.290 nan 0.000 0.514 143 N N 0.441 119.135 118.700 -0.010 0.000 2.204 143 N HA 0.105 4.846 4.740 0.001 0.000 0.219 143 N C 1.789 177.263 175.510 -0.061 0.000 1.151 143 N CA 0.518 53.525 53.050 -0.071 0.000 0.867 143 N CB -0.163 38.327 38.487 0.004 0.000 1.043 143 N HN 0.773 nan 8.380 nan 0.000 0.516 144 H N -0.632 118.407 119.070 -0.052 0.000 2.352 144 H HA -0.022 4.534 4.556 0.001 0.000 0.299 144 H C 1.679 177.006 175.328 -0.001 0.000 1.097 144 H CA 0.982 57.007 56.048 -0.038 0.000 1.311 144 H CB -0.655 29.034 29.762 -0.121 0.000 1.377 144 H HN -0.107 nan 8.280 nan 0.000 0.504 145 V N 2.000 121.724 119.914 -0.317 0.000 2.261 145 V HA -0.231 3.889 4.120 0.001 0.000 0.246 145 V C 3.226 179.278 176.094 -0.069 0.000 1.047 145 V CA 1.906 64.113 62.300 -0.154 0.000 1.015 145 V CB -1.185 30.518 31.823 -0.199 0.000 0.642 145 V HN 0.649 nan 8.190 nan 0.000 0.446 146 A N -1.060 121.716 122.820 -0.074 0.000 1.933 146 A HA -0.285 4.036 4.320 0.001 0.000 0.218 146 A C 2.260 179.851 177.584 0.013 0.000 1.175 146 A CA 1.938 53.956 52.037 -0.031 0.000 0.628 146 A CB -0.866 18.113 19.000 -0.035 0.000 0.814 146 A HN 0.698 nan 8.150 nan 0.000 0.444 147 H N 0.282 119.340 119.070 -0.020 0.000 2.353 147 H HA -0.088 4.468 4.556 0.001 0.000 0.300 147 H C 1.794 177.140 175.328 0.029 0.000 1.090 147 H CA 1.728 57.787 56.048 0.018 0.000 1.327 147 H CB -0.103 29.687 29.762 0.047 0.000 1.383 147 H HN 0.427 nan 8.280 nan 0.000 0.508 148 N N 0.591 119.390 118.700 0.165 0.000 2.166 148 N HA -0.124 4.616 4.740 0.001 0.000 0.186 148 N C 2.067 177.587 175.510 0.016 0.000 1.019 148 N CA 0.780 53.893 53.050 0.106 0.000 0.856 148 N CB 0.009 38.527 38.487 0.051 0.000 0.993 148 N HN 0.312 nan 8.380 nan 0.000 0.426 149 I N 2.021 122.583 120.570 -0.013 0.000 2.226 149 I HA -0.182 3.989 4.170 0.001 0.000 0.245 149 I C 2.007 178.099 176.117 -0.042 0.000 1.100 149 I CA 1.136 62.419 61.300 -0.028 0.000 1.374 149 I CB -1.161 36.819 38.000 -0.033 0.000 1.057 149 I HN 0.169 nan 8.210 nan 0.000 0.413 150 E N 0.147 120.303 120.200 -0.074 0.000 2.077 150 E HA -0.263 4.087 4.350 0.001 0.000 0.193 150 E C 2.160 178.699 176.600 -0.102 0.000 0.989 150 E CA 1.025 57.366 56.400 -0.099 0.000 0.800 150 E CB -0.183 29.428 29.700 -0.147 0.000 0.746 150 E HN 0.508 nan 8.360 nan 0.000 0.452 151 Q N 0.507 120.236 119.800 -0.120 0.000 2.119 151 Q HA -0.171 4.169 4.340 0.001 0.000 0.201 151 Q C 2.215 178.207 176.000 -0.013 0.000 0.972 151 Q CA 0.772 56.536 55.803 -0.064 0.000 0.847 151 Q CB 0.032 28.762 28.738 -0.014 0.000 0.903 151 Q HN 0.210 nan 8.270 nan 0.000 0.433 152 L N 0.790 122.011 121.223 -0.004 0.000 2.017 152 L HA -0.170 4.170 4.340 0.001 0.000 0.208 152 L C 2.223 179.092 176.870 -0.003 0.000 1.073 152 L CA 1.763 56.608 54.840 0.007 0.000 0.745 152 L CB -0.308 41.756 42.059 0.008 0.000 0.894 152 L HN 0.094 nan 8.230 nan 0.000 0.432 153 R N -0.707 119.784 120.500 -0.015 0.000 2.091 153 R HA -0.116 4.225 4.340 0.001 0.000 0.238 153 R C 2.187 178.479 176.300 -0.014 0.000 1.136 153 R CA 1.273 57.364 56.100 -0.015 0.000 0.959 153 R CB -0.997 29.290 30.300 -0.022 0.000 0.856 153 R HN 0.588 nan 8.270 nan 0.000 0.437 154 G N -0.209 108.580 108.800 -0.019 0.000 2.408 154 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 154 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 154 G C 1.282 176.179 174.900 -0.005 0.000 1.150 154 G CA 0.553 45.645 45.100 -0.014 0.000 0.776 154 G HN 0.232 nan 8.290 nan 0.000 0.542 155 S N 0.074 115.774 115.700 0.000 0.000 2.561 155 S HA 0.195 4.666 4.470 0.001 0.000 0.225 155 S C 1.575 176.180 174.600 0.008 0.000 0.977 155 S CA 0.228 58.433 58.200 0.008 0.000 0.926 155 S CB 0.053 63.264 63.200 0.017 0.000 0.769 155 S HN 0.282 nan 8.310 nan 0.000 0.533 156 L N 0.713 121.938 121.223 0.004 0.000 2.906 156 L HA 0.405 4.745 4.340 0.001 0.000 0.255 156 L C 0.708 177.577 176.870 -0.001 0.000 1.166 156 L CA -0.442 54.400 54.840 0.004 0.000 0.977 156 L CB -0.115 41.948 42.059 0.006 0.000 1.313 156 L HN 0.117 nan 8.230 nan 0.000 0.549 157 A N 0.357 123.175 122.820 -0.003 0.000 2.540 157 A HA 0.383 4.703 4.320 0.001 0.000 0.239 157 A C 1.477 179.057 177.584 -0.005 0.000 1.061 157 A CA 1.035 53.069 52.037 -0.005 0.000 0.758 157 A CB -0.157 18.840 19.000 -0.006 0.000 0.991 157 A HN 0.634 nan 8.150 nan 0.000 0.502 158 G N 1.016 109.813 108.800 -0.005 0.000 2.241 158 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 158 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 158 G C 0.182 175.078 174.900 -0.007 0.000 0.998 158 G CA 0.285 45.381 45.100 -0.006 0.000 0.621 158 G HN 0.846 nan 8.290 nan 0.000 0.519 159 L N 1.502 122.722 121.223 -0.005 0.000 2.349 159 L HA 0.532 4.873 4.340 0.001 0.000 0.275 159 L C 1.279 178.146 176.870 -0.005 0.000 1.115 159 L CA -0.764 54.073 54.840 -0.005 0.000 0.820 159 L CB 0.874 42.932 42.059 -0.002 0.000 1.135 159 L HN 0.101 nan 8.230 nan 0.000 0.445 160 L N 1.834 123.054 121.223 -0.006 0.000 2.475 160 L HA 0.252 4.593 4.340 0.001 0.000 0.253 160 L C 1.578 178.446 176.870 -0.003 0.000 1.198 160 L CA -0.203 54.634 54.840 -0.005 0.000 0.814 160 L CB 0.606 42.661 42.059 -0.007 0.000 1.134 160 L HN 0.802 nan 8.230 nan 0.000 0.478 161 A N 0.876 123.695 122.820 -0.002 0.000 1.892 161 A HA -0.185 4.135 4.320 0.001 0.000 0.218 161 A C 2.006 179.591 177.584 0.000 0.000 1.188 161 A CA 1.833 53.869 52.037 -0.001 0.000 0.631 161 A CB -0.596 18.403 19.000 -0.001 0.000 0.822 161 A HN 0.906 nan 8.150 nan 0.000 0.447 162 E N 0.296 120.495 120.200 -0.002 0.000 2.274 162 E HA -0.219 4.131 4.350 0.001 0.000 0.194 162 E C 1.709 178.307 176.600 -0.002 0.000 0.996 162 E CA 1.345 57.744 56.400 -0.002 0.000 0.840 162 E CB -0.588 29.109 29.700 -0.004 0.000 0.772 162 E HN 0.801 nan 8.360 nan 0.000 0.491 163 Q N 0.363 120.161 119.800 -0.003 0.000 2.123 163 Q HA 0.055 4.396 4.340 0.001 0.000 0.199 163 Q C 2.479 178.481 176.000 0.004 0.000 0.966 163 Q CA 1.053 56.855 55.803 -0.003 0.000 0.845 163 Q CB -0.065 28.669 28.738 -0.006 0.000 0.907 163 Q HN 0.317 nan 8.270 nan 0.000 0.439 164 I N 0.496 121.069 120.570 0.005 0.000 2.286 164 I HA -0.189 3.982 4.170 0.001 0.000 0.248 164 I C 2.170 178.296 176.117 0.015 0.000 1.115 164 I CA 1.068 62.375 61.300 0.011 0.000 1.392 164 I CB -0.412 37.594 38.000 0.009 0.000 1.065 164 I HN 0.267 nan 8.210 nan 0.000 0.418 165 G N -0.631 108.176 108.800 0.012 0.000 2.535 165 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 165 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 165 G C 1.497 176.408 174.900 0.019 0.000 1.122 165 G CA 0.714 45.822 45.100 0.015 0.000 0.769 165 G HN 0.374 nan 8.290 nan 0.000 0.549 166 S N -0.873 114.837 115.700 0.016 0.000 2.539 166 S HA 0.278 4.748 4.470 0.001 0.000 0.221 166 S C 0.657 175.274 174.600 0.030 0.000 0.987 166 S CA -0.003 58.206 58.200 0.015 0.000 0.929 166 S CB 0.595 63.796 63.200 0.001 0.000 0.832 166 S HN 0.399 nan 8.310 nan 0.000 0.492 167 V N -0.830 119.107 119.914 0.039 0.000 3.096 167 V HA 0.796 4.916 4.120 0.001 0.000 0.319 167 V C -0.280 175.859 176.094 0.075 0.000 1.082 167 V CA -0.658 61.676 62.300 0.056 0.000 1.022 167 V CB 1.544 33.394 31.823 0.044 0.000 1.103 167 V HN -0.059 nan 8.190 nan 0.000 0.455 168 V N 3.162 123.132 119.914 0.093 0.000 2.628 168 V HA 0.565 4.685 4.120 0.001 0.000 0.306 168 V C -0.350 175.784 176.094 0.067 0.000 1.045 168 V CA -0.558 61.794 62.300 0.087 0.000 0.905 168 V CB 1.641 33.527 31.823 0.105 0.000 0.997 168 V HN 0.754 nan 8.190 nan 0.000 0.436 169 I N 3.023 123.630 120.570 0.060 0.000 2.460 169 I HA 0.755 4.925 4.170 0.001 0.000 0.298 169 I C 0.272 176.428 176.117 0.066 0.000 0.989 169 I CA -0.578 60.759 61.300 0.061 0.000 1.173 169 I CB 1.595 39.632 38.000 0.063 0.000 1.338 169 I HN 0.720 nan 8.210 nan 0.000 0.456 170 A N 5.826 128.683 122.820 0.061 0.000 2.343 170 A HA 0.516 4.837 4.320 0.001 0.000 0.308 170 A C -1.424 176.208 177.584 0.080 0.000 1.092 170 A CA -0.501 51.566 52.037 0.050 0.000 0.751 170 A CB 0.929 19.925 19.000 -0.006 0.000 1.203 170 A HN 0.553 nan 8.150 nan 0.000 0.452 171 Y N 2.080 122.362 120.300 -0.030 0.000 2.367 171 Y HA 0.429 4.979 4.550 0.000 0.000 0.342 171 Y C -0.128 175.682 175.900 -0.149 0.000 0.979 171 Y CA -0.704 57.378 58.100 -0.030 0.000 1.161 171 Y CB 0.754 39.253 38.460 0.065 0.000 1.155 171 Y HN 0.681 nan 8.280 nan 0.000 0.503 172 E N 8.920 128.760 120.200 -0.601 0.000 2.081 172 E HA 0.215 4.565 4.350 0.001 0.000 0.276 172 E C -2.490 173.529 176.600 -0.968 0.000 0.950 172 E CA -2.240 53.712 56.400 -0.747 0.000 0.776 172 E CB 0.924 30.324 29.700 -0.501 0.000 1.094 172 E HN 0.455 nan 8.360 nan 0.000 0.402 173 P HA 0.009 nan 4.420 nan 0.000 0.244 173 P C 0.761 177.580 177.300 -0.801 0.000 1.769 173 P CA 0.046 62.598 63.100 -0.914 0.000 1.102 173 P CB 0.407 31.568 31.700 -0.899 0.000 1.937 174 V N 2.715 122.350 119.914 -0.466 0.000 2.594 174 V HA -0.170 3.951 4.120 0.001 0.000 0.253 174 V C 2.234 178.189 176.094 -0.233 0.000 1.069 174 V CA 1.585 63.657 62.300 -0.379 0.000 1.082 174 V CB -1.301 30.219 31.823 -0.506 0.000 0.680 174 V HN 0.573 nan 8.190 nan 0.000 0.469 175 W N 0.767 121.959 121.300 -0.179 0.000 2.468 175 W HA 0.062 4.722 4.660 0.001 0.000 0.262 175 W C 1.556 178.038 176.519 -0.061 0.000 1.241 175 W CA 0.838 58.132 57.345 -0.086 0.000 1.232 175 W CB -0.654 28.768 29.460 -0.064 0.000 1.124 175 W HN 0.327 nan 8.180 nan 0.000 0.597 176 A N 0.680 123.118 122.820 -0.636 0.000 2.423 176 A HA 0.358 4.679 4.320 0.001 0.000 0.246 176 A C 0.310 177.711 177.584 -0.305 0.000 1.278 176 A CA -0.299 51.398 52.037 -0.566 0.000 0.903 176 A CB -0.500 17.882 19.000 -1.030 0.000 0.997 176 A HN 0.185 nan 8.150 nan 0.000 0.510 177 I N 0.321 120.757 120.570 -0.224 0.000 2.307 177 I HA 0.425 4.596 4.170 0.001 0.000 0.289 177 I C 1.314 177.396 176.117 -0.060 0.000 1.021 177 I CA 0.326 61.544 61.300 -0.138 0.000 1.224 177 I CB 1.113 39.027 38.000 -0.144 0.000 1.376 177 I HN 0.363 nan 8.210 nan 0.000 0.470 178 G N 3.834 112.609 108.800 -0.043 0.000 2.168 178 G HA2 -0.331 3.629 3.960 0.001 0.000 0.257 178 G HA3 -0.331 3.629 3.960 0.001 0.000 0.257 178 G C 0.732 175.634 174.900 0.004 0.000 0.997 178 G CA 0.826 45.919 45.100 -0.012 0.000 0.708 178 G HN 0.697 nan 8.290 nan 0.000 0.520 179 T N -3.667 110.890 114.554 0.005 0.000 3.023 179 T HA 0.464 4.814 4.350 0.001 0.000 0.253 179 T C 2.351 177.071 174.700 0.033 0.000 1.038 179 T CA 1.487 63.608 62.100 0.034 0.000 0.962 179 T CB 0.612 69.523 68.868 0.072 0.000 1.018 179 T HN 2.064 nan 8.240 nan 0.000 0.521 180 G N 2.147 110.954 108.800 0.013 0.000 2.184 180 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 180 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 180 G C 0.276 175.192 174.900 0.028 0.000 0.975 180 G CA -0.076 45.032 45.100 0.014 0.000 0.642 180 G HN 0.604 nan 8.290 nan 0.000 0.536 181 R N -0.210 120.320 120.500 0.050 0.000 2.582 181 R HA 0.602 4.942 4.340 0.001 0.000 0.271 181 R C 0.006 176.304 176.300 -0.003 0.000 1.078 181 R CA -0.380 55.782 56.100 0.103 0.000 1.127 181 R CB 1.308 31.782 30.300 0.290 0.000 1.038 181 R HN 0.210 nan 8.270 nan 0.000 0.500 182 V N 1.287 121.224 119.914 0.038 0.000 2.540 182 V HA 0.467 4.588 4.120 0.001 0.000 0.302 182 V C -0.136 175.964 176.094 0.010 0.000 1.035 182 V CA -1.098 61.180 62.300 -0.037 0.000 0.873 182 V CB 1.875 33.698 31.823 0.000 0.000 0.992 182 V HN 0.869 nan 8.190 nan 0.000 0.428 183 A N 3.615 126.363 122.820 -0.119 0.000 2.289 183 A HA 0.711 5.031 4.320 0.001 0.000 0.298 183 A C 0.519 178.142 177.584 0.064 0.000 1.208 183 A CA -0.164 51.902 52.037 0.048 0.000 0.845 183 A CB 0.514 19.476 19.000 -0.063 0.000 1.125 183 A HN 1.075 nan 8.150 nan 0.000 0.517 184 S N 1.986 117.751 115.700 0.108 0.000 2.669 184 S HA 0.541 5.011 4.470 0.001 0.000 0.270 184 S C 1.340 175.913 174.600 -0.044 0.000 1.225 184 S CA -0.098 58.114 58.200 0.021 0.000 0.991 184 S CB 1.233 64.459 63.200 0.042 0.000 0.987 184 S HN 1.556 nan 8.310 nan 0.000 0.552 185 A N 1.307 124.072 122.820 -0.092 0.000 1.940 185 A HA 0.078 4.398 4.320 0.001 0.000 0.219 185 A C 2.366 179.920 177.584 -0.050 0.000 1.176 185 A CA 1.967 53.930 52.037 -0.124 0.000 0.631 185 A CB -1.708 17.230 19.000 -0.103 0.000 0.814 185 A HN 1.358 nan 8.150 nan 0.000 0.446 186 A N -0.086 122.729 122.820 -0.008 0.000 1.933 186 A HA -0.169 4.151 4.320 0.001 0.000 0.218 186 A C 1.764 179.379 177.584 0.052 0.000 1.175 186 A CA 1.788 53.835 52.037 0.017 0.000 0.628 186 A CB -0.521 18.491 19.000 0.019 0.000 0.814 186 A HN 0.475 nan 8.150 nan 0.000 0.444 187 D N 0.227 120.682 120.400 0.092 0.000 2.117 187 D HA -0.074 4.566 4.640 0.001 0.000 0.197 187 D C 2.239 178.668 176.300 0.216 0.000 0.987 187 D CA 1.545 55.649 54.000 0.173 0.000 0.829 187 D CB -0.435 40.556 40.800 0.318 0.000 0.961 187 D HN 0.429 nan 8.370 nan 0.000 0.460 188 A N 0.811 123.738 122.820 0.178 0.000 1.873 188 A HA -0.226 4.094 4.320 0.001 0.000 0.215 188 A C 2.173 179.828 177.584 0.119 0.000 1.186 188 A CA 1.874 54.045 52.037 0.224 0.000 0.616 188 A CB -0.631 18.353 19.000 -0.026 0.000 0.823 188 A HN 0.143 nan 8.150 nan 0.000 0.442 189 Q N 0.293 120.123 119.800 0.050 0.000 2.124 189 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 189 Q C 1.898 177.911 176.000 0.021 0.000 0.977 189 Q CA 2.329 58.149 55.803 0.028 0.000 0.850 189 Q CB -0.445 28.300 28.738 0.011 0.000 0.901 189 Q HN 0.759 nan 8.270 nan 0.000 0.429 190 E N -1.042 119.177 120.200 0.032 0.000 2.058 190 E HA -0.163 4.187 4.350 0.001 0.000 0.194 190 E C 1.772 178.362 176.600 -0.016 0.000 0.997 190 E CA 1.624 58.037 56.400 0.022 0.000 0.801 190 E CB 0.030 29.767 29.700 0.061 0.000 0.746 190 E HN 0.308 nan 8.360 nan 0.000 0.450 191 V N 0.399 120.275 119.914 -0.064 0.000 2.379 191 V HA -0.277 3.844 4.120 0.001 0.000 0.245 191 V C 2.536 178.534 176.094 -0.160 0.000 1.044 191 V CA 1.558 63.727 62.300 -0.219 0.000 1.036 191 V CB -0.349 31.055 31.823 -0.697 0.000 0.664 191 V HN 0.531 nan 8.190 nan 0.000 0.453 192 C N 0.307 119.562 119.300 -0.075 0.000 2.435 192 C HA -0.027 4.433 4.460 0.001 0.000 0.279 192 C C 3.073 178.058 174.990 -0.008 0.000 1.321 192 C CA 0.586 59.600 59.018 -0.008 0.000 1.752 192 C CB -1.330 26.446 27.740 0.060 0.000 1.959 192 C HN 0.623 nan 8.230 nan 0.000 0.500 193 A N 0.668 123.482 122.820 -0.010 0.000 1.902 193 A HA 0.043 4.363 4.320 0.001 0.000 0.217 193 A C 2.358 179.931 177.584 -0.018 0.000 1.181 193 A CA 2.066 54.098 52.037 -0.009 0.000 0.623 193 A CB -0.802 18.195 19.000 -0.006 0.000 0.818 193 A HN 0.568 nan 8.150 nan 0.000 0.443 194 A N -0.226 122.574 122.820 -0.034 0.000 1.930 194 A HA 0.003 4.323 4.320 0.001 0.000 0.217 194 A C 2.089 179.653 177.584 -0.033 0.000 1.175 194 A CA 1.286 53.300 52.037 -0.038 0.000 0.627 194 A CB -0.552 18.415 19.000 -0.055 0.000 0.815 194 A HN 0.490 nan 8.150 nan 0.000 0.443 195 I N -0.974 119.574 120.570 -0.036 0.000 2.127 195 I HA -0.287 3.884 4.170 0.001 0.000 0.241 195 I C 2.750 178.864 176.117 -0.004 0.000 1.075 195 I CA 1.823 63.113 61.300 -0.017 0.000 1.334 195 I CB -0.311 37.685 38.000 -0.007 0.000 1.040 195 I HN 0.342 nan 8.210 nan 0.000 0.405 196 R N 1.140 121.640 120.500 -0.001 0.000 2.096 196 R HA -0.215 4.125 4.340 0.001 0.000 0.235 196 R C 2.369 178.669 176.300 -0.000 0.000 1.127 196 R CA 1.556 57.659 56.100 0.005 0.000 0.968 196 R CB -0.120 30.186 30.300 0.008 0.000 0.861 196 R HN 0.236 nan 8.270 nan 0.000 0.440 197 K N 0.241 120.637 120.400 -0.006 0.000 2.057 197 K HA -0.217 4.103 4.320 0.001 0.000 0.207 197 K C 1.864 178.459 176.600 -0.008 0.000 1.049 197 K CA 1.852 58.134 56.287 -0.008 0.000 0.931 197 K CB 0.008 32.500 32.500 -0.013 0.000 0.714 197 K HN 0.007 nan 8.250 nan 0.000 0.440 198 E N 0.978 121.171 120.200 -0.010 0.000 2.106 198 E HA -0.109 4.242 4.350 0.001 0.000 0.192 198 E C 1.913 178.510 176.600 -0.005 0.000 0.984 198 E CA 1.049 57.443 56.400 -0.010 0.000 0.806 198 E CB -0.195 29.497 29.700 -0.013 0.000 0.750 198 E HN 0.345 nan 8.360 nan 0.000 0.458 199 L N -0.092 121.131 121.223 -0.000 0.000 2.127 199 L HA -0.164 4.177 4.340 0.001 0.000 0.211 199 L C 2.448 179.320 176.870 0.003 0.000 1.089 199 L CA 1.131 55.973 54.840 0.004 0.000 0.757 199 L CB -0.590 41.475 42.059 0.010 0.000 0.899 199 L HN 0.199 nan 8.230 nan 0.000 0.434 200 A N -0.859 121.962 122.820 0.001 0.000 1.972 200 A HA -0.161 4.160 4.320 0.001 0.000 0.219 200 A C 2.500 180.083 177.584 -0.002 0.000 1.169 200 A CA 1.975 54.012 52.037 0.000 0.000 0.635 200 A CB -0.393 18.606 19.000 -0.001 0.000 0.810 200 A HN 0.378 nan 8.150 nan 0.000 0.446 201 S N -0.287 115.411 115.700 -0.004 0.000 2.377 201 S HA 0.035 4.506 4.470 0.001 0.000 0.223 201 S C 1.703 176.301 174.600 -0.004 0.000 1.030 201 S CA 1.095 59.292 58.200 -0.005 0.000 0.970 201 S CB -0.330 62.865 63.200 -0.007 0.000 0.830 201 S HN 0.518 nan 8.310 nan 0.000 0.473 202 L N 0.309 121.530 121.223 -0.003 0.000 2.291 202 L HA 0.052 4.392 4.340 0.001 0.000 0.214 202 L C 1.762 178.632 176.870 -0.001 0.000 1.120 202 L CA 0.783 55.621 54.840 -0.002 0.000 0.799 202 L CB -0.398 41.660 42.059 -0.001 0.000 0.925 202 L HN 0.327 nan 8.230 nan 0.000 0.446 203 A N -1.064 121.756 122.820 0.000 0.000 2.290 203 A HA 0.597 4.917 4.320 0.001 0.000 0.204 203 A C 0.185 177.769 177.584 0.001 0.000 2.001 203 A CA 0.558 52.596 52.037 0.001 0.000 1.643 203 A CB 0.449 19.451 19.000 0.004 0.000 1.293 203 A HN 0.189 nan 8.150 nan 0.000 0.474 204 S N -2.147 113.554 115.700 0.002 0.000 2.588 204 S HA 0.559 5.030 4.470 0.001 0.000 0.269 204 S C -2.808 171.793 174.600 0.002 0.000 1.157 204 S CA -0.664 57.537 58.200 0.001 0.000 0.824 204 S CB 1.223 64.424 63.200 0.001 0.000 1.126 204 S HN 0.030 nan 8.310 nan 0.000 0.464 205 P HA -0.070 nan 4.420 nan 0.000 0.216 205 P C 1.506 178.809 177.300 0.005 0.000 1.153 205 P CA 1.243 64.345 63.100 0.003 0.000 0.858 205 P CB 0.046 31.747 31.700 0.001 0.000 0.789 206 R N -0.802 119.700 120.500 0.004 0.000 2.081 206 R HA -0.060 4.281 4.340 0.001 0.000 0.235 206 R C 2.356 178.661 176.300 0.008 0.000 1.131 206 R CA 1.272 57.376 56.100 0.006 0.000 0.960 206 R CB -1.039 29.263 30.300 0.005 0.000 0.856 206 R HN 0.281 nan 8.270 nan 0.000 0.436 207 I N 0.511 121.085 120.570 0.007 0.000 2.252 207 I HA -0.202 3.968 4.170 0.001 0.000 0.245 207 I C 2.596 178.720 176.117 0.012 0.000 1.102 207 I CA 1.067 62.373 61.300 0.009 0.000 1.385 207 I CB -0.381 37.623 38.000 0.007 0.000 1.064 207 I HN 0.128 nan 8.210 nan 0.000 0.414 208 A N 0.270 123.097 122.820 0.010 0.000 1.978 208 A HA -0.240 4.080 4.320 0.001 0.000 0.220 208 A C 1.821 179.414 177.584 0.015 0.000 1.170 208 A CA 1.958 54.002 52.037 0.012 0.000 0.636 208 A CB -0.542 18.463 19.000 0.009 0.000 0.810 208 A HN 0.340 nan 8.150 nan 0.000 0.448 209 D N -0.806 119.602 120.400 0.013 0.000 2.348 209 D HA -0.061 4.579 4.640 0.001 0.000 0.216 209 D C 1.966 178.277 176.300 0.018 0.000 0.970 209 D CA 1.607 55.616 54.000 0.014 0.000 0.889 209 D CB -0.138 40.669 40.800 0.011 0.000 0.912 209 D HN 0.670 nan 8.370 nan 0.000 0.524 210 T N -2.873 111.693 114.554 0.020 0.000 3.037 210 T HA 0.115 4.466 4.350 0.001 0.000 0.251 210 T C 0.902 175.621 174.700 0.032 0.000 1.079 210 T CA -0.219 61.896 62.100 0.024 0.000 1.067 210 T CB 0.115 68.997 68.868 0.022 0.000 0.948 210 T HN -0.220 nan 8.240 nan 0.000 0.496 211 V N 2.839 122.771 119.914 0.031 0.000 2.508 211 V HA 0.326 4.446 4.120 0.001 0.000 0.281 211 V C 0.452 176.572 176.094 0.044 0.000 1.041 211 V CA -0.720 61.603 62.300 0.039 0.000 1.016 211 V CB 0.382 32.225 31.823 0.035 0.000 0.984 211 V HN 0.410 nan 8.190 nan 0.000 0.478 212 R N 3.501 124.034 120.500 0.055 0.000 2.298 212 R HA 0.465 4.805 4.340 0.001 0.000 0.310 212 R C -0.915 175.419 176.300 0.057 0.000 1.068 212 R CA -0.294 55.839 56.100 0.055 0.000 0.957 212 R CB 0.952 31.288 30.300 0.061 0.000 1.003 212 R HN 0.539 nan 8.270 nan 0.000 0.454 213 V N 6.075 126.024 119.914 0.058 0.000 2.350 213 V HA 0.312 4.432 4.120 0.001 0.000 0.285 213 V C -0.019 176.130 176.094 0.091 0.000 1.014 213 V CA -0.677 61.667 62.300 0.072 0.000 0.831 213 V CB 1.103 32.968 31.823 0.069 0.000 1.000 213 V HN 0.580 nan 8.190 nan 0.000 0.433 214 L N 4.027 125.307 121.223 0.095 0.000 2.344 214 L HA 0.544 4.884 4.340 0.001 0.000 0.272 214 L C -0.572 176.400 176.870 0.170 0.000 1.035 214 L CA -0.907 53.997 54.840 0.107 0.000 0.807 214 L CB 1.285 43.377 42.059 0.054 0.000 1.237 214 L HN 0.570 nan 8.230 nan 0.000 0.442 215 Y N 0.366 120.697 120.300 0.051 0.000 2.316 215 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 215 Y C 0.779 176.672 175.900 -0.011 0.000 1.083 215 Y CA -0.536 57.592 58.100 0.046 0.000 1.206 215 Y CB 1.543 40.027 38.460 0.040 0.000 1.195 215 Y HN 0.577 nan 8.280 nan 0.000 0.497 216 G N 3.906 112.314 108.800 -0.654 0.000 3.774 216 G HA2 0.335 4.296 3.960 0.001 0.000 0.287 216 G HA3 0.335 4.296 3.960 0.001 0.000 0.287 216 G C 0.393 174.846 174.900 -0.745 0.000 1.030 216 G CA 0.152 44.928 45.100 -0.539 0.000 0.824 216 G HN 1.015 nan 8.290 nan 0.000 0.518 217 G N 0.072 108.040 108.800 -1.387 0.000 2.543 217 G HA2 0.389 4.349 3.960 0.001 0.000 0.267 217 G HA3 0.389 4.349 3.960 0.001 0.000 0.267 217 G C 0.078 174.778 174.900 -0.334 0.000 1.406 217 G CA -0.197 44.380 45.100 -0.871 0.000 1.048 217 G HN 0.226 nan 8.290 nan 0.000 0.548 218 S N -1.074 114.562 115.700 -0.107 0.000 2.465 218 S HA 0.373 4.843 4.470 0.001 0.000 0.280 218 S C -0.237 174.426 174.600 0.106 0.000 1.232 218 S CA -0.493 57.702 58.200 -0.008 0.000 1.066 218 S CB -0.155 63.027 63.200 -0.030 0.000 0.929 218 S HN 0.407 nan 8.310 nan 0.000 0.494 219 V N 6.559 126.525 119.914 0.086 0.000 2.495 219 V HA 0.580 4.700 4.120 0.001 0.000 0.298 219 V C -0.263 175.859 176.094 0.047 0.000 1.031 219 V CA -0.873 61.488 62.300 0.101 0.000 0.871 219 V CB 1.609 33.507 31.823 0.124 0.000 0.988 219 V HN 1.027 nan 8.190 nan 0.000 0.432 220 N N 3.167 121.875 118.700 0.012 0.000 2.972 220 N HA 0.644 5.384 4.740 0.001 0.000 0.262 220 N C 0.515 175.994 175.510 -0.052 0.000 1.478 220 N CA -0.234 52.800 53.050 -0.026 0.000 0.841 220 N CB 1.445 39.905 38.487 -0.045 0.000 1.512 220 N HN 0.470 nan 8.380 nan 0.000 0.548 221 A N -0.391 122.374 122.820 -0.092 0.000 2.019 221 A HA -0.092 4.228 4.320 0.001 0.000 0.219 221 A C 1.471 179.011 177.584 -0.074 0.000 1.164 221 A CA 1.168 53.149 52.037 -0.093 0.000 0.644 221 A CB -0.610 18.317 19.000 -0.122 0.000 0.805 221 A HN 0.649 nan 8.150 nan 0.000 0.449 222 K N -0.338 120.021 120.400 -0.068 0.000 2.314 222 K HA -0.053 4.268 4.320 0.001 0.000 0.198 222 K C 1.244 177.815 176.600 -0.048 0.000 1.045 222 K CA 1.060 57.315 56.287 -0.054 0.000 0.988 222 K CB 0.007 32.477 32.500 -0.051 0.000 0.783 222 K HN 0.678 nan 8.250 nan 0.000 0.484 223 N N -0.101 118.571 118.700 -0.047 0.000 2.294 223 N HA -0.072 4.669 4.740 0.001 0.000 0.186 223 N C 1.452 176.927 175.510 -0.059 0.000 1.107 223 N CA 0.092 53.111 53.050 -0.051 0.000 0.884 223 N CB -0.186 38.273 38.487 -0.046 0.000 1.030 223 N HN -0.112 nan 8.380 nan 0.000 0.482 224 V N 0.685 120.571 119.914 -0.048 0.000 2.407 224 V HA -0.011 4.109 4.120 0.001 0.000 0.248 224 V C 2.037 178.098 176.094 -0.055 0.000 1.055 224 V CA 2.279 64.553 62.300 -0.044 0.000 1.049 224 V CB -1.018 30.780 31.823 -0.041 0.000 0.662 224 V HN 0.460 nan 8.190 nan 0.000 0.455 225 G N -1.092 107.675 108.800 -0.055 0.000 2.402 225 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 225 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 225 G C 1.323 176.193 174.900 -0.050 0.000 1.162 225 G CA 0.872 45.942 45.100 -0.050 0.000 0.777 225 G HN 0.526 nan 8.290 nan 0.000 0.539 226 D N 0.560 120.926 120.400 -0.058 0.000 2.144 226 D HA -0.061 4.580 4.640 0.001 0.000 0.199 226 D C 2.539 178.789 176.300 -0.083 0.000 0.984 226 D CA 0.523 54.486 54.000 -0.062 0.000 0.834 226 D CB -0.067 40.694 40.800 -0.065 0.000 0.955 226 D HN 0.365 nan 8.370 nan 0.000 0.465 227 I N 0.617 121.119 120.570 -0.115 0.000 2.233 227 I HA -0.191 3.979 4.170 0.001 0.000 0.243 227 I C 2.429 178.493 176.117 -0.089 0.000 1.093 227 I CA 0.728 61.928 61.300 -0.166 0.000 1.380 227 I CB -0.149 37.685 38.000 -0.278 0.000 1.067 227 I HN -0.061 nan 8.210 nan 0.000 0.413 228 V N -1.227 118.655 119.914 -0.053 0.000 3.041 228 V HA 0.072 4.192 4.120 0.001 0.000 0.260 228 V C 2.328 178.410 176.094 -0.020 0.000 1.105 228 V CA 1.193 63.479 62.300 -0.023 0.000 1.125 228 V CB -0.956 30.856 31.823 -0.019 0.000 0.730 228 V HN 0.296 nan 8.190 nan 0.000 0.479 229 A N -0.455 122.348 122.820 -0.029 0.000 2.119 229 A HA 0.027 4.348 4.320 0.001 0.000 0.217 229 A C 1.459 179.033 177.584 -0.017 0.000 1.153 229 A CA 0.542 52.566 52.037 -0.021 0.000 0.692 229 A CB -0.421 18.564 19.000 -0.025 0.000 0.799 229 A HN 0.636 nan 8.150 nan 0.000 0.458 230 Q N 0.815 120.602 119.800 -0.022 0.000 2.364 230 Q HA 0.046 4.386 4.340 0.001 0.000 0.267 230 Q C 0.036 176.035 176.000 -0.001 0.000 0.999 230 Q CA -0.046 55.749 55.803 -0.014 0.000 0.886 230 Q CB 0.412 29.138 28.738 -0.020 0.000 1.243 230 Q HN 0.361 nan 8.270 nan 0.000 0.415 231 D N 1.096 121.496 120.400 0.001 0.000 2.149 231 D HA -0.146 4.495 4.640 0.001 0.000 0.198 231 D C 0.287 176.594 176.300 0.011 0.000 0.990 231 D CA 1.388 55.391 54.000 0.005 0.000 0.839 231 D CB 0.298 41.101 40.800 0.004 0.000 0.948 231 D HN 0.494 nan 8.370 nan 0.000 0.460 232 D N -0.149 120.260 120.400 0.015 0.000 2.395 232 D HA 0.070 4.711 4.640 0.001 0.000 0.213 232 D C -0.251 176.072 176.300 0.037 0.000 1.110 232 D CA 0.038 54.052 54.000 0.023 0.000 0.835 232 D CB 1.696 42.507 40.800 0.018 0.000 0.965 232 D HN -0.019 nan 8.370 nan 0.000 0.505 233 V N 1.831 121.767 119.914 0.038 0.000 2.394 233 V HA 0.155 4.275 4.120 0.001 0.000 0.282 233 V C 0.458 176.579 176.094 0.045 0.000 1.031 233 V CA -0.384 61.950 62.300 0.057 0.000 0.881 233 V CB 2.157 34.011 31.823 0.050 0.000 0.982 233 V HN -0.054 nan 8.190 nan 0.000 0.451 234 D N 3.471 123.904 120.400 0.055 0.000 2.479 234 D HA 0.434 5.074 4.640 0.001 0.000 0.218 234 D C 0.743 177.065 176.300 0.037 0.000 1.177 234 D CA 0.865 54.889 54.000 0.041 0.000 0.830 234 D CB 1.576 42.401 40.800 0.043 0.000 1.014 234 D HN 0.807 nan 8.370 nan 0.000 0.503 235 G N -0.373 108.456 108.800 0.047 0.000 2.302 235 G HA2 0.360 4.320 3.960 0.001 0.000 0.264 235 G HA3 0.360 4.320 3.960 0.001 0.000 0.264 235 G C -0.995 173.951 174.900 0.077 0.000 1.335 235 G CA -0.332 44.790 45.100 0.038 0.000 0.982 235 G HN 0.293 nan 8.290 nan 0.000 0.473 236 G N -1.207 107.629 108.800 0.059 0.000 2.682 236 G HA2 0.682 4.642 3.960 0.001 0.000 0.300 236 G HA3 0.682 4.642 3.960 0.001 0.000 0.300 236 G C -1.680 173.252 174.900 0.053 0.000 1.391 236 G CA -0.457 44.694 45.100 0.084 0.000 0.990 236 G HN 1.347 nan 8.290 nan 0.000 0.501 237 L N 2.993 124.232 121.223 0.026 0.000 2.272 237 L HA 0.593 4.934 4.340 0.001 0.000 0.284 237 L C -0.298 176.594 176.870 0.037 0.000 1.045 237 L CA -0.573 54.280 54.840 0.022 0.000 0.842 237 L CB 1.037 43.091 42.059 -0.008 0.000 1.224 237 L HN 0.242 nan 8.230 nan 0.000 0.430 238 V N 5.490 125.471 119.914 0.112 0.000 2.509 238 V HA 0.618 4.739 4.120 0.001 0.000 0.284 238 V C 0.976 177.134 176.094 0.106 0.000 1.047 238 V CA 0.179 62.560 62.300 0.135 0.000 0.952 238 V CB 0.882 32.870 31.823 0.274 0.000 0.988 238 V HN 0.849 nan 8.190 nan 0.000 0.469 239 G N 2.873 111.714 108.800 0.069 0.000 3.199 239 G HA2 0.295 4.255 3.960 0.001 0.000 0.184 239 G HA3 0.295 4.255 3.960 0.001 0.000 0.184 239 G C 1.381 176.307 174.900 0.044 0.000 1.974 239 G CA 0.471 45.600 45.100 0.049 0.000 0.885 239 G HN 0.909 nan 8.290 nan 0.000 0.575 240 G N 0.744 109.559 108.800 0.025 0.000 2.469 240 G HA2 0.021 3.981 3.960 0.001 0.000 0.220 240 G HA3 0.021 3.981 3.960 0.001 0.000 0.220 240 G C 1.962 176.875 174.900 0.022 0.000 1.136 240 G CA 1.800 46.905 45.100 0.009 0.000 0.759 240 G HN 0.834 nan 8.290 nan 0.000 0.562 241 A N 1.167 124.033 122.820 0.076 0.000 2.070 241 A HA 0.009 4.329 4.320 0.001 0.000 0.220 241 A C 2.646 180.321 177.584 0.151 0.000 1.159 241 A CA 2.227 54.349 52.037 0.142 0.000 0.656 241 A CB -0.574 18.527 19.000 0.170 0.000 0.800 241 A HN 0.785 nan 8.150 nan 0.000 0.453 242 S N -0.228 115.517 115.700 0.076 0.000 2.474 242 S HA -0.005 4.466 4.470 0.001 0.000 0.235 242 S C 1.504 175.886 174.600 -0.362 0.000 0.997 242 S CA 1.138 59.250 58.200 -0.147 0.000 0.949 242 S CB -0.566 62.549 63.200 -0.141 0.000 0.766 242 S HN 0.493 nan 8.310 nan 0.000 0.517 243 L N 0.952 121.999 121.223 -0.294 0.000 2.554 243 L HA 0.270 4.610 4.340 0.001 0.000 0.226 243 L C 0.629 177.310 176.870 -0.315 0.000 1.137 243 L CA 0.266 54.847 54.840 -0.432 0.000 0.863 243 L CB -0.196 41.666 42.059 -0.328 0.000 0.985 243 L HN 0.292 nan 8.230 nan 0.000 0.451 244 D N 0.205 120.494 120.400 -0.185 0.000 2.441 244 D HA 0.164 4.804 4.640 0.001 0.000 0.231 244 D C 1.036 177.282 176.300 -0.089 0.000 1.073 244 D CA -0.111 53.770 54.000 -0.198 0.000 0.850 244 D CB 2.075 42.684 40.800 -0.317 0.000 1.062 244 D HN 0.047 nan 8.370 nan 0.000 0.524 245 G N 2.891 111.639 108.800 -0.086 0.000 2.446 245 G HA2 -0.359 3.602 3.960 0.001 0.000 0.217 245 G HA3 -0.359 3.602 3.960 0.001 0.000 0.217 245 G C 1.351 176.316 174.900 0.108 0.000 1.168 245 G CA 1.574 46.698 45.100 0.040 0.000 0.771 245 G HN 0.619 nan 8.290 nan 0.000 0.551 246 E N 0.698 120.914 120.200 0.026 0.000 2.051 246 E HA -0.215 4.135 4.350 0.001 0.000 0.192 246 E C 2.047 178.742 176.600 0.159 0.000 0.991 246 E CA 1.637 58.078 56.400 0.068 0.000 0.799 246 E CB -1.134 28.585 29.700 0.030 0.000 0.748 246 E HN 0.833 nan 8.360 nan 0.000 0.449 247 H N -1.957 117.145 119.070 0.052 0.000 2.319 247 H HA -0.027 4.530 4.556 0.001 0.000 0.299 247 H C 2.201 177.574 175.328 0.076 0.000 1.092 247 H CA 1.242 57.318 56.048 0.047 0.000 1.302 247 H CB -0.134 29.656 29.762 0.046 0.000 1.373 247 H HN 0.462 nan 8.280 nan 0.000 0.497 248 F N 1.574 121.586 119.950 0.104 0.000 2.134 248 F HA -0.158 4.369 4.527 0.000 0.000 0.299 248 F C 2.554 178.367 175.800 0.021 0.000 1.097 248 F CA 1.019 59.053 58.000 0.058 0.000 1.264 248 F CB -0.513 38.524 39.000 0.061 0.000 1.001 248 F HN 0.082 nan 8.300 nan 0.000 0.479 249 A N -0.527 122.302 122.820 0.016 0.000 1.917 249 A HA -0.228 4.092 4.320 0.001 0.000 0.219 249 A C 2.209 179.663 177.584 -0.216 0.000 1.182 249 A CA 2.447 54.416 52.037 -0.112 0.000 0.633 249 A CB -1.488 17.518 19.000 0.010 0.000 0.819 249 A HN 0.446 nan 8.150 nan 0.000 0.448 250 T N 0.554 115.035 114.554 -0.121 0.000 2.746 250 T HA -0.092 4.258 4.350 0.001 0.000 0.267 250 T C 1.798 176.375 174.700 -0.205 0.000 1.039 250 T CA 1.453 63.466 62.100 -0.145 0.000 1.142 250 T CB -0.427 68.406 68.868 -0.058 0.000 0.866 250 T HN 0.408 nan 8.240 nan 0.000 0.444 251 L N 0.885 121.987 121.223 -0.202 0.000 2.012 251 L HA -0.155 4.185 4.340 0.001 0.000 0.210 251 L C 3.112 179.803 176.870 -0.298 0.000 1.073 251 L CA 1.473 56.178 54.840 -0.225 0.000 0.748 251 L CB -0.871 41.058 42.059 -0.218 0.000 0.891 251 L HN 0.243 nan 8.230 nan 0.000 0.431 252 A N 0.170 122.732 122.820 -0.429 0.000 1.883 252 A HA -0.207 4.113 4.320 0.001 0.000 0.217 252 A C 2.558 179.885 177.584 -0.428 0.000 1.186 252 A CA 1.974 53.761 52.037 -0.416 0.000 0.624 252 A CB -0.791 17.923 19.000 -0.477 0.000 0.822 252 A HN 0.426 nan 8.150 nan 0.000 0.444 253 A N -0.193 122.282 122.820 -0.576 0.000 1.902 253 A HA -0.094 4.226 4.320 0.001 0.000 0.217 253 A C 2.129 179.461 177.584 -0.420 0.000 1.181 253 A CA 1.580 53.081 52.037 -0.894 0.000 0.623 253 A CB -0.615 17.819 19.000 -0.943 0.000 0.818 253 A HN 0.518 nan 8.150 nan 0.000 0.443 254 I N -0.303 120.107 120.570 -0.267 0.000 2.179 254 I HA -0.260 3.911 4.170 0.001 0.000 0.242 254 I C 2.928 178.982 176.117 -0.105 0.000 1.088 254 I CA 1.091 62.306 61.300 -0.141 0.000 1.357 254 I CB -0.323 37.607 38.000 -0.116 0.000 1.051 254 I HN 0.341 nan 8.210 nan 0.000 0.409 255 A N 0.616 123.361 122.820 -0.126 0.000 2.019 255 A HA -0.091 4.229 4.320 0.001 0.000 0.219 255 A C 2.473 180.028 177.584 -0.048 0.000 1.164 255 A CA 1.653 53.641 52.037 -0.081 0.000 0.644 255 A CB -0.667 18.279 19.000 -0.091 0.000 0.805 255 A HN 0.439 nan 8.150 nan 0.000 0.449 256 A N -1.509 121.279 122.820 -0.054 0.000 2.014 256 A HA 0.442 4.763 4.320 0.001 0.000 0.218 256 A C 1.417 179.044 177.584 0.071 0.000 1.163 256 A CA 1.656 53.715 52.037 0.036 0.000 0.652 256 A CB -0.670 18.416 19.000 0.143 0.000 0.808 256 A HN 1.994 nan 8.150 nan 0.000 0.449 257 G N 0.000 108.831 108.800 0.052 0.000 5.446 257 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 257 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 257 G CA 0.000 45.142 45.100 0.070 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925