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 2wri_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.885 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 N N -0.029 118.657 118.700 -0.024 0.000 2.972 3 N HA 0.670 5.410 4.740 -0.000 0.000 0.262 3 N C -0.729 174.751 175.510 -0.049 0.000 1.478 3 N CA -0.625 52.400 53.050 -0.041 0.000 0.841 3 N CB 1.018 39.485 38.487 -0.034 0.000 1.512 3 N HN 0.082 nan 8.380 nan 0.000 0.548 4 K N 0.008 120.358 120.400 -0.083 0.000 3.387 4 K HA -0.082 4.238 4.320 -0.000 0.000 0.992 4 K C -0.417 176.101 176.600 -0.137 0.000 1.427 4 K CA -0.182 56.039 56.287 -0.111 0.000 1.165 4 K CB -0.744 31.727 32.500 -0.048 0.000 3.252 4 K HN 0.660 nan 8.250 nan 0.000 0.133 5 I N 0.851 121.295 120.570 -0.210 0.000 2.836 5 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 5 I C 0.813 176.856 176.117 -0.123 0.000 1.174 5 I CA 0.087 61.269 61.300 -0.196 0.000 1.405 5 I CB 0.134 37.942 38.000 -0.320 0.000 1.385 5 I HN 0.621 nan 8.210 nan 0.000 0.594 6 H N 6.850 125.792 119.070 -0.214 0.000 3.157 6 H HA 0.054 4.610 4.556 -0.000 0.000 0.299 6 H C -1.397 173.793 175.328 -0.230 0.000 0.961 6 H CA -1.036 54.839 56.048 -0.289 0.000 1.428 6 H CB 0.832 30.467 29.762 -0.212 0.000 1.459 6 H HN 0.475 nan 8.280 nan 0.000 0.566 7 P HA -0.190 nan 4.420 nan 0.000 0.226 7 P C 0.975 178.182 177.300 -0.156 0.000 1.146 7 P CA 0.816 63.856 63.100 -0.099 0.000 0.773 7 P CB 0.358 31.965 31.700 -0.155 0.000 0.772 8 I N 0.392 120.707 120.570 -0.425 0.000 2.405 8 I HA 0.028 4.198 4.170 -0.000 0.000 0.236 8 I C 2.747 178.685 176.117 -0.299 0.000 1.071 8 I CA 1.552 62.594 61.300 -0.430 0.000 1.398 8 I CB -2.191 35.395 38.000 -0.690 0.000 1.162 8 I HN -0.009 nan 8.210 nan 0.000 0.432 9 G N 0.487 109.111 108.800 -0.294 0.000 2.516 9 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 9 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 9 G C 1.568 176.462 174.900 -0.009 0.000 1.107 9 G CA 0.346 45.365 45.100 -0.135 0.000 0.747 9 G HN 0.274 nan 8.290 nan 0.000 0.567 10 F N 1.202 121.050 119.950 -0.170 0.000 2.367 10 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 10 F C 2.277 177.999 175.800 -0.130 0.000 1.094 10 F CA 0.239 58.164 58.000 -0.126 0.000 1.409 10 F CB 0.012 38.945 39.000 -0.113 0.000 1.064 10 F HN -0.016 nan 8.300 nan 0.000 0.528 11 R N 0.050 120.447 120.500 -0.172 0.000 1.981 11 R HA 0.139 4.479 4.340 -0.000 0.000 0.207 11 R C 2.057 178.184 176.300 -0.288 0.000 1.375 11 R CA 0.791 56.715 56.100 -0.292 0.000 1.068 11 R CB -1.133 29.022 30.300 -0.242 0.000 0.890 11 R HN 0.252 nan 8.270 nan 0.000 0.481 12 L N -0.748 120.255 121.223 -0.367 0.000 3.451 12 L HA -0.397 3.943 4.340 -0.000 0.000 0.057 12 L C 2.158 178.726 176.870 -0.503 0.000 4.371 12 L CA 1.952 56.423 54.840 -0.615 0.000 0.630 12 L CB -1.955 39.644 42.059 -0.767 0.000 3.504 12 L HN 0.604 nan 8.230 nan 0.000 0.659 13 G N -0.197 108.411 108.800 -0.321 0.000 2.597 13 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.222 13 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.222 13 G C 0.479 175.324 174.900 -0.093 0.000 1.135 13 G CA 1.518 46.548 45.100 -0.115 0.000 0.759 13 G HN 0.489 nan 8.290 nan 0.000 0.595 14 I N -3.537 116.947 120.570 -0.144 0.000 3.095 14 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 14 I C 1.023 177.059 176.117 -0.135 0.000 1.196 14 I CA 0.268 61.503 61.300 -0.109 0.000 0.985 14 I CB 1.801 39.744 38.000 -0.095 0.000 1.250 14 I HN 0.241 nan 8.210 nan 0.000 0.446 15 T N 1.264 115.760 114.554 -0.096 0.000 13.777 15 T HA -0.291 4.059 4.350 -0.000 0.000 0.419 15 T C 0.182 174.824 174.700 -0.096 0.000 1.441 15 T CA 1.484 63.529 62.100 -0.091 0.000 2.345 15 T CB -0.960 67.844 68.868 -0.108 0.000 2.780 15 T HN 0.834 nan 8.240 nan 0.000 0.449 16 R N 4.019 124.436 120.500 -0.139 0.000 2.459 16 R HA 0.540 4.880 4.340 -0.000 0.000 0.281 16 R C -1.097 175.084 176.300 -0.199 0.000 1.050 16 R CA -0.215 55.797 56.100 -0.147 0.000 1.055 16 R CB 0.509 30.706 30.300 -0.172 0.000 1.045 16 R HN 0.455 nan 8.270 nan 0.000 0.495 17 D N 1.342 121.661 120.400 -0.135 0.000 2.392 17 D HA 0.286 4.926 4.640 -0.000 0.000 0.246 17 D C -0.251 175.982 176.300 -0.112 0.000 1.013 17 D CA -0.253 53.690 54.000 -0.094 0.000 0.993 17 D CB 0.417 41.259 40.800 0.071 0.000 1.219 17 D HN 0.364 nan 8.370 nan 0.000 0.538 18 W N 0.696 121.981 121.300 -0.025 0.000 2.170 18 W HA 0.007 4.667 4.660 -0.000 0.000 0.342 18 W C 1.337 177.844 176.519 -0.021 0.000 1.294 18 W CA 0.276 57.602 57.345 -0.033 0.000 1.246 18 W CB 0.444 29.871 29.460 -0.055 0.000 1.156 18 W HN 0.541 nan 8.180 nan 0.000 0.572 19 E N 0.914 121.223 120.200 0.183 0.000 2.476 19 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 19 E C -0.118 176.559 176.600 0.130 0.000 1.064 19 E CA 0.225 56.688 56.400 0.105 0.000 0.866 19 E CB 0.199 29.938 29.700 0.065 0.000 0.952 19 E HN 0.294 nan 8.360 nan 0.000 0.492 20 S N 0.058 115.862 115.700 0.174 0.000 2.561 20 S HA 0.246 4.716 4.470 -0.000 0.000 0.292 20 S C -1.043 173.571 174.600 0.025 0.000 1.107 20 S CA -1.171 57.125 58.200 0.160 0.000 0.969 20 S CB 0.638 63.967 63.200 0.215 0.000 1.150 20 S HN 0.209 nan 8.310 nan 0.000 0.451 21 R N 3.643 124.187 120.500 0.074 0.000 2.352 21 R HA 0.635 4.975 4.340 -0.000 0.000 0.304 21 R C -0.456 175.868 176.300 0.041 0.000 1.104 21 R CA -0.738 55.320 56.100 -0.071 0.000 0.991 21 R CB 0.589 30.901 30.300 0.020 0.000 1.140 21 R HN 0.809 nan 8.270 nan 0.000 0.540 22 W N 1.724 122.956 121.300 -0.112 0.000 3.307 22 W HA 0.523 5.183 4.660 -0.000 0.000 0.376 22 W C -1.654 174.824 176.519 -0.069 0.000 1.113 22 W CA -1.374 55.922 57.345 -0.082 0.000 1.087 22 W CB 0.314 29.716 29.460 -0.096 0.000 1.511 22 W HN 0.258 nan 8.180 nan 0.000 0.604 23 Y N 0.903 121.370 120.300 0.279 0.000 2.609 23 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 23 Y C -1.258 174.796 175.900 0.255 0.000 1.058 23 Y CA -1.114 57.042 58.100 0.093 0.000 1.055 23 Y CB 1.831 40.311 38.460 0.034 0.000 1.292 23 Y HN 0.822 nan 8.280 nan 0.000 0.476 24 A N 1.893 124.018 122.820 -1.158 0.000 2.583 24 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 24 A C -0.846 176.270 177.584 -0.780 0.000 1.055 24 A CA -0.279 51.333 52.037 -0.709 0.000 0.714 24 A CB 0.401 19.359 19.000 -0.069 0.000 1.277 24 A HN 1.399 nan 8.150 nan 0.000 0.406 25 G N 0.476 109.036 108.800 -0.400 0.000 2.539 25 G HA2 0.443 4.402 3.960 -0.000 0.000 0.258 25 G HA3 0.443 4.402 3.960 -0.000 0.000 0.258 25 G C 0.570 175.458 174.900 -0.019 0.000 1.202 25 G CA -0.200 44.819 45.100 -0.134 0.000 0.851 25 G HN 1.106 nan 8.290 nan 0.000 0.556 26 K N -0.128 120.284 120.400 0.020 0.000 2.942 26 K HA 0.043 4.363 4.320 -0.000 0.000 0.249 26 K C 0.592 177.202 176.600 0.018 0.000 0.911 26 K CA 0.636 56.934 56.287 0.019 0.000 1.100 26 K CB -0.087 32.416 32.500 0.004 0.000 0.952 26 K HN 0.482 nan 8.250 nan 0.000 0.467 27 K N -0.371 120.049 120.400 0.033 0.000 2.511 27 K HA 0.089 4.409 4.320 -0.000 0.000 0.206 27 K C 1.409 178.056 176.600 0.079 0.000 1.333 27 K CA -0.182 56.133 56.287 0.048 0.000 0.957 27 K CB 0.593 33.124 32.500 0.052 0.000 1.172 27 K HN 0.047 nan 8.250 nan 0.000 0.547 28 Q N -0.429 119.415 119.800 0.074 0.000 2.471 28 Q HA 0.115 4.455 4.340 -0.000 0.000 0.241 28 Q C 1.540 177.606 176.000 0.109 0.000 0.886 28 Q CA 0.268 56.134 55.803 0.106 0.000 0.953 28 Q CB -0.132 28.636 28.738 0.049 0.000 1.108 28 Q HN 0.258 nan 8.270 nan 0.000 0.575 29 Y N 2.780 123.083 120.300 0.005 0.000 2.073 29 Y HA -0.425 4.125 4.550 -0.000 0.000 0.270 29 Y C 2.709 178.651 175.900 0.071 0.000 1.226 29 Y CA 2.516 60.676 58.100 0.101 0.000 1.117 29 Y CB 0.077 38.529 38.460 -0.013 0.000 0.939 29 Y HN 0.083 nan 8.280 nan 0.000 0.504 30 R N -0.828 119.775 120.500 0.171 0.000 2.091 30 R HA -0.216 4.123 4.340 -0.000 0.000 0.238 30 R C 2.041 178.311 176.300 -0.050 0.000 1.136 30 R CA 2.027 58.115 56.100 -0.020 0.000 0.959 30 R CB -0.445 29.680 30.300 -0.292 0.000 0.856 30 R HN 0.515 nan 8.270 nan 0.000 0.437 31 H N 0.218 119.352 119.070 0.106 0.000 2.428 31 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 31 H C 2.126 177.452 175.328 -0.003 0.000 1.062 31 H CA 1.202 57.273 56.048 0.039 0.000 1.350 31 H CB -0.050 29.715 29.762 0.005 0.000 1.403 31 H HN 0.270 nan 8.280 nan 0.000 0.533 32 L N 0.143 121.399 121.223 0.055 0.000 2.217 32 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 32 L C 2.435 179.293 176.870 -0.021 0.000 1.107 32 L CA 0.236 54.958 54.840 -0.196 0.000 0.783 32 L CB -0.232 41.434 42.059 -0.655 0.000 0.919 32 L HN 0.125 nan 8.230 nan 0.000 0.442 33 L N 0.036 121.405 121.223 0.243 0.000 2.044 33 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 33 L C 2.280 179.261 176.870 0.186 0.000 1.075 33 L CA 1.541 56.578 54.840 0.329 0.000 0.747 33 L CB -0.457 41.823 42.059 0.368 0.000 0.903 33 L HN 0.113 nan 8.230 nan 0.000 0.435 34 L N -0.477 120.830 121.223 0.139 0.000 2.042 34 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 34 L C 2.484 179.398 176.870 0.073 0.000 1.076 34 L CA 1.940 56.841 54.840 0.102 0.000 0.749 34 L CB -0.322 41.800 42.059 0.104 0.000 0.893 34 L HN 0.564 nan 8.230 nan 0.000 0.432 35 E N 0.176 120.404 120.200 0.046 0.000 2.019 35 E HA -0.330 4.020 4.350 -0.000 0.000 0.208 35 E C 1.663 178.272 176.600 0.016 0.000 1.030 35 E CA 2.289 58.688 56.400 -0.000 0.000 0.856 35 E CB -0.127 29.529 29.700 -0.074 0.000 0.781 35 E HN 0.461 nan 8.360 nan 0.000 0.471 36 D N 0.009 120.426 120.400 0.029 0.000 2.160 36 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 36 D C 2.043 178.389 176.300 0.076 0.000 1.003 36 D CA 1.667 55.709 54.000 0.070 0.000 0.846 36 D CB -0.692 40.210 40.800 0.170 0.000 0.949 36 D HN 0.184 nan 8.370 nan 0.000 0.446 37 Q N 0.281 120.138 119.800 0.095 0.000 2.133 37 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 37 Q C 1.884 177.918 176.000 0.056 0.000 0.991 37 Q CA 1.768 57.620 55.803 0.081 0.000 0.867 37 Q CB -0.170 28.620 28.738 0.088 0.000 0.911 37 Q HN 0.510 nan 8.270 nan 0.000 0.417 38 R N -0.906 119.622 120.500 0.046 0.000 2.299 38 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 38 R C 1.685 178.000 176.300 0.025 0.000 0.971 38 R CA 0.720 56.839 56.100 0.032 0.000 1.030 38 R CB -0.124 30.192 30.300 0.026 0.000 0.932 38 R HN 0.288 nan 8.270 nan 0.000 0.477 39 I N 1.004 121.591 120.570 0.027 0.000 2.364 39 I HA -0.060 4.110 4.170 -0.000 0.000 0.241 39 I C 2.366 178.499 176.117 0.027 0.000 1.082 39 I CA 0.536 61.849 61.300 0.021 0.000 1.401 39 I CB -0.292 37.718 38.000 0.017 0.000 1.126 39 I HN 0.041 nan 8.210 nan 0.000 0.429 40 R N 1.091 121.613 120.500 0.037 0.000 2.139 40 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 40 R C 2.252 178.570 176.300 0.031 0.000 1.145 40 R CA 1.561 57.683 56.100 0.037 0.000 0.976 40 R CB -0.696 29.633 30.300 0.049 0.000 0.866 40 R HN 0.506 nan 8.270 nan 0.000 0.449 41 G N 1.300 110.118 108.800 0.030 0.000 2.404 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 41 G C 1.329 176.240 174.900 0.017 0.000 1.189 41 G CA 0.242 45.355 45.100 0.022 0.000 0.789 41 G HN 0.211 nan 8.290 nan 0.000 0.533 42 L N 0.535 121.769 121.223 0.018 0.000 2.081 42 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 42 L C 2.583 179.465 176.870 0.020 0.000 1.080 42 L CA 1.469 56.318 54.840 0.016 0.000 0.754 42 L CB -0.471 41.596 42.059 0.014 0.000 0.893 42 L HN 0.222 nan 8.230 nan 0.000 0.433 43 L N -0.893 120.344 121.223 0.023 0.000 2.068 43 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 43 L C 2.373 179.265 176.870 0.037 0.000 1.076 43 L CA 1.129 55.987 54.840 0.030 0.000 0.753 43 L CB -0.541 41.536 42.059 0.029 0.000 0.910 43 L HN 0.265 nan 8.230 nan 0.000 0.439 44 E N 0.065 120.283 120.200 0.030 0.000 2.448 44 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 44 E C 1.435 178.049 176.600 0.024 0.000 1.046 44 E CA 0.851 57.268 56.400 0.028 0.000 0.871 44 E CB 0.133 29.837 29.700 0.007 0.000 0.790 44 E HN 0.482 nan 8.360 nan 0.000 0.545 45 K N 0.665 121.082 120.400 0.028 0.000 2.878 45 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 45 K C 0.205 176.844 176.600 0.065 0.000 1.093 45 K CA -0.003 56.302 56.287 0.030 0.000 1.250 45 K CB 0.037 32.547 32.500 0.017 0.000 1.692 45 K HN -0.117 nan 8.250 nan 0.000 0.470 46 E N 1.553 121.782 120.200 0.049 0.000 2.271 46 E HA 0.030 4.380 4.350 -0.000 0.000 0.255 46 E C -0.427 176.208 176.600 0.058 0.000 1.177 46 E CA 0.439 56.869 56.400 0.051 0.000 0.946 46 E CB 0.291 30.011 29.700 0.033 0.000 1.009 46 E HN 0.253 nan 8.360 nan 0.000 0.451 47 L N 2.443 123.714 121.223 0.080 0.000 1.217 47 L HA -0.106 4.234 4.340 -0.000 0.000 0.503 47 L C 0.476 177.415 176.870 0.115 0.000 0.787 47 L CA 0.166 55.051 54.840 0.074 0.000 2.047 47 L CB -1.000 41.099 42.059 0.067 0.000 1.280 47 L HN 0.585 nan 8.230 nan 0.000 0.437 48 Y N 0.545 120.844 120.300 -0.001 0.000 2.333 48 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 48 Y C 2.150 178.048 175.900 -0.004 0.000 1.144 48 Y CA 1.969 60.066 58.100 -0.005 0.000 1.228 48 Y CB -0.174 38.279 38.460 -0.011 0.000 0.985 48 Y HN 0.184 nan 8.280 nan 0.000 0.542 49 S N -0.298 115.340 115.700 -0.103 0.000 2.469 49 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 49 S C 1.988 176.491 174.600 -0.163 0.000 0.998 49 S CA 0.925 59.011 58.200 -0.190 0.000 0.957 49 S CB -0.403 62.750 63.200 -0.079 0.000 0.764 49 S HN 0.601 nan 8.310 nan 0.000 0.514 50 A N 0.150 122.916 122.820 -0.089 0.000 2.252 50 A HA 0.556 4.876 4.320 -0.000 0.000 0.213 50 A C 1.211 178.771 177.584 -0.039 0.000 1.188 50 A CA 0.456 52.462 52.037 -0.052 0.000 0.863 50 A CB -0.357 18.638 19.000 -0.009 0.000 0.893 50 A HN 0.793 nan 8.150 nan 0.000 0.495 51 G N 1.035 109.816 108.800 -0.032 0.000 2.438 51 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.272 51 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.272 51 G C -0.048 174.891 174.900 0.064 0.000 0.991 51 G CA 0.238 45.362 45.100 0.039 0.000 1.348 51 G HN 1.426 nan 8.290 nan 0.000 0.483 52 L N -0.357 120.918 121.223 0.087 0.000 2.380 52 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 52 L C 1.041 177.951 176.870 0.066 0.000 1.138 52 L CA -0.214 54.670 54.840 0.072 0.000 0.832 52 L CB 1.482 43.581 42.059 0.066 0.000 1.124 52 L HN 0.518 nan 8.230 nan 0.000 0.454 53 A N 3.596 126.453 122.820 0.062 0.000 2.465 53 A HA 0.475 4.795 4.320 -0.000 0.000 0.255 53 A C 0.573 178.171 177.584 0.023 0.000 1.274 53 A CA -0.299 51.766 52.037 0.047 0.000 0.920 53 A CB 0.022 19.053 19.000 0.052 0.000 1.033 53 A HN 0.893 nan 8.150 nan 0.000 0.516 54 R N -2.291 118.204 120.500 -0.009 0.000 2.824 54 R HA 0.398 4.738 4.340 -0.000 0.000 0.267 54 R C -2.077 174.136 176.300 -0.146 0.000 1.035 54 R CA -0.418 55.617 56.100 -0.109 0.000 0.887 54 R CB 1.739 31.885 30.300 -0.256 0.000 1.262 54 R HN -0.007 nan 8.270 nan 0.000 0.487 55 V N 1.913 121.743 119.914 -0.141 0.000 2.546 55 V HA 0.139 4.259 4.120 -0.000 0.000 0.260 55 V C -1.011 175.032 176.094 -0.085 0.000 0.933 55 V CA -0.620 61.627 62.300 -0.088 0.000 0.994 55 V CB 1.030 32.846 31.823 -0.012 0.000 1.160 55 V HN 0.674 nan 8.190 nan 0.000 0.523 56 D N 2.619 122.903 120.400 -0.193 0.000 2.389 56 D HA 0.298 4.938 4.640 -0.000 0.000 0.263 56 D C -0.298 176.021 176.300 0.033 0.000 1.255 56 D CA 0.839 54.791 54.000 -0.081 0.000 0.914 56 D CB 0.521 41.255 40.800 -0.110 0.000 1.116 56 D HN 0.397 nan 8.370 nan 0.000 0.502 57 I N 3.310 123.934 120.570 0.091 0.000 2.436 57 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 57 I C 0.140 176.376 176.117 0.198 0.000 1.010 57 I CA -0.601 60.771 61.300 0.120 0.000 1.098 57 I CB 1.546 39.618 38.000 0.120 0.000 1.266 57 I HN 0.334 nan 8.210 nan 0.000 0.434 58 E N 5.952 126.241 120.200 0.148 0.000 2.423 58 E HA 0.761 5.111 4.350 -0.000 0.000 0.269 58 E C -1.126 175.522 176.600 0.081 0.000 0.948 58 E CA -1.110 55.398 56.400 0.180 0.000 0.802 58 E CB 2.969 32.748 29.700 0.131 0.000 1.339 58 E HN 0.419 nan 8.360 nan 0.000 0.445 59 R N -0.886 119.670 120.500 0.093 0.000 2.709 59 R HA 0.558 4.897 4.340 -0.000 0.000 0.270 59 R C -1.065 175.270 176.300 0.057 0.000 1.038 59 R CA -0.150 55.953 56.100 0.005 0.000 0.872 59 R CB 1.543 31.748 30.300 -0.158 0.000 1.259 59 R HN 0.587 nan 8.270 nan 0.000 0.473 60 A N 0.067 122.902 122.820 0.024 0.000 2.334 60 A HA 0.619 4.939 4.320 -0.000 0.000 0.184 60 A C -0.345 177.255 177.584 0.025 0.000 1.594 60 A CA 0.721 52.785 52.037 0.044 0.000 1.162 60 A CB 1.134 20.155 19.000 0.036 0.000 1.426 60 A HN 0.830 nan 8.150 nan 0.000 0.494 61 A N -0.144 122.672 122.820 -0.006 0.000 1.884 61 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 61 A C -0.013 177.551 177.584 -0.034 0.000 1.556 61 A CA 0.445 52.473 52.037 -0.015 0.000 1.608 61 A CB -0.930 18.071 19.000 0.000 0.000 0.932 61 A HN 0.455 nan 8.150 nan 0.000 0.813 62 D N -0.225 120.137 120.400 -0.065 0.000 2.328 62 D HA -0.207 4.433 4.640 -0.000 0.000 0.167 62 D C 0.455 176.719 176.300 -0.062 0.000 1.205 62 D CA 1.905 55.862 54.000 -0.072 0.000 1.128 62 D CB -0.987 39.782 40.800 -0.052 0.000 1.157 62 D HN 0.926 nan 8.370 nan 0.000 0.468 63 N N 2.078 120.753 118.700 -0.042 0.000 2.736 63 N HA 0.062 4.802 4.740 -0.000 0.000 0.307 63 N C -0.245 175.245 175.510 -0.034 0.000 1.212 63 N CA 0.192 53.225 53.050 -0.027 0.000 1.158 63 N CB -0.111 38.370 38.487 -0.010 0.000 1.460 63 N HN 0.150 nan 8.380 nan 0.000 0.514 64 V N 1.252 121.135 119.914 -0.052 0.000 2.540 64 V HA 0.055 4.175 4.120 -0.000 0.000 0.297 64 V C 1.807 177.889 176.094 -0.019 0.000 1.024 64 V CA 0.029 62.293 62.300 -0.059 0.000 1.105 64 V CB -0.205 31.574 31.823 -0.073 0.000 0.938 64 V HN 0.686 nan 8.190 nan 0.000 0.482 65 A N 4.995 127.816 122.820 0.002 0.000 1.822 65 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 65 A C 1.123 178.727 177.584 0.033 0.000 1.245 65 A CA 1.209 53.266 52.037 0.032 0.000 0.608 65 A CB -0.423 18.614 19.000 0.062 0.000 0.896 65 A HN 1.600 nan 8.150 nan 0.000 0.457 66 V N 0.336 120.274 119.914 0.040 0.000 6.244 66 V HA -0.155 3.964 4.120 -0.000 0.000 0.295 66 V C -0.184 175.943 176.094 0.056 0.000 0.550 66 V CA 0.799 63.121 62.300 0.037 0.000 0.756 66 V CB -2.884 28.952 31.823 0.022 0.000 0.665 66 V HN 0.670 nan 8.190 nan 0.000 0.592 67 T N 2.318 116.919 114.554 0.078 0.000 2.910 67 T HA 0.446 4.796 4.350 -0.000 0.000 0.323 67 T C 0.260 175.054 174.700 0.158 0.000 1.091 67 T CA -0.397 61.790 62.100 0.144 0.000 0.960 67 T CB 1.385 70.389 68.868 0.226 0.000 1.024 67 T HN 0.358 nan 8.240 nan 0.000 0.509 68 V N 5.623 125.619 119.914 0.135 0.000 2.341 68 V HA 0.067 4.187 4.120 -0.000 0.000 0.248 68 V C 0.691 176.912 176.094 0.211 0.000 1.107 68 V CA -0.492 61.874 62.300 0.111 0.000 1.069 68 V CB -1.183 30.683 31.823 0.072 0.000 1.177 68 V HN 0.870 nan 8.190 nan 0.000 0.492 69 H N 3.060 122.147 119.070 0.029 0.000 2.955 69 H HA 0.422 4.978 4.556 -0.000 0.000 0.290 69 H C -0.095 175.245 175.328 0.021 0.000 1.047 69 H CA -0.611 55.450 56.048 0.023 0.000 1.484 69 H CB 0.937 30.713 29.762 0.023 0.000 1.501 69 H HN 0.434 nan 8.280 nan 0.000 0.521 70 V N 1.504 121.496 119.914 0.129 0.000 3.145 70 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 70 V C 0.492 176.612 176.094 0.043 0.000 1.238 70 V CA -0.475 61.869 62.300 0.073 0.000 1.066 70 V CB 1.838 33.691 31.823 0.049 0.000 1.144 70 V HN 0.822 nan 8.190 nan 0.000 0.465 71 A N 0.304 123.138 122.820 0.023 0.000 2.551 71 A HA 0.452 4.772 4.320 -0.000 0.000 0.252 71 A C 0.584 178.166 177.584 -0.003 0.000 1.199 71 A CA 0.161 52.203 52.037 0.008 0.000 0.972 71 A CB 0.167 19.171 19.000 0.006 0.000 1.153 71 A HN 0.487 nan 8.150 nan 0.000 0.559 72 K N 1.249 121.647 120.400 -0.002 0.000 3.084 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.172 72 K C -2.149 174.448 176.600 -0.005 0.000 1.078 72 K CA -2.190 54.090 56.287 -0.011 0.000 0.875 72 K CB 0.788 33.273 32.500 -0.026 0.000 1.064 72 K HN 0.089 nan 8.250 nan 0.000 0.597 73 P HA -0.156 nan 4.420 nan 0.000 0.222 73 P C 1.159 178.459 177.300 0.000 0.000 1.142 73 P CA 1.105 64.207 63.100 0.003 0.000 0.788 73 P CB 0.324 32.025 31.700 0.001 0.000 0.767 74 G N 1.261 110.058 108.800 -0.005 0.000 2.701 74 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 74 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 74 G C 1.685 176.582 174.900 -0.005 0.000 1.297 74 G CA 1.770 46.867 45.100 -0.006 0.000 0.807 74 G HN 0.172 nan 8.290 nan 0.000 0.608 75 V N 1.615 121.524 119.914 -0.008 0.000 2.453 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 75 V C 3.180 179.275 176.094 0.002 0.000 1.068 75 V CA 1.897 64.193 62.300 -0.006 0.000 1.070 75 V CB -0.973 30.841 31.823 -0.014 0.000 0.664 75 V HN 0.481 nan 8.190 nan 0.000 0.461 76 V N -1.867 118.050 119.914 0.006 0.000 2.626 76 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 76 V C 1.972 178.073 176.094 0.011 0.000 1.067 76 V CA 1.862 64.170 62.300 0.013 0.000 1.081 76 V CB -0.682 31.153 31.823 0.020 0.000 0.686 76 V HN 0.491 nan 8.190 nan 0.000 0.468 77 I N 0.672 121.247 120.570 0.007 0.000 3.462 77 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 77 I C 1.467 177.586 176.117 0.004 0.000 1.236 77 I CA 0.782 62.086 61.300 0.006 0.000 1.418 77 I CB -0.164 37.839 38.000 0.004 0.000 1.102 77 I HN 0.618 nan 8.210 nan 0.000 0.441 78 G N 2.452 111.254 108.800 0.003 0.000 2.660 78 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 78 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 78 G C -0.169 174.731 174.900 -0.000 0.000 1.345 78 G CA -0.476 44.625 45.100 0.001 0.000 0.877 78 G HN 0.479 nan 8.290 nan 0.000 0.549 79 R N 0.163 120.663 120.500 -0.001 0.000 2.522 79 R HA 0.587 4.927 4.340 -0.000 0.000 0.290 79 R C 1.049 177.349 176.300 -0.001 0.000 1.216 79 R CA 0.160 56.259 56.100 -0.001 0.000 1.250 79 R CB 0.575 30.874 30.300 -0.002 0.000 1.143 79 R HN 2.514 nan 8.270 nan 0.000 0.553 80 G N 0.691 109.491 108.800 -0.001 0.000 2.231 80 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.206 80 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.206 80 G C 0.561 175.461 174.900 0.000 0.000 0.996 80 G CA -0.343 44.757 45.100 -0.001 0.000 0.645 80 G HN 1.347 nan 8.290 nan 0.000 0.498 81 G N -0.559 108.241 108.800 0.001 0.000 2.919 81 G HA2 0.256 4.216 3.960 -0.000 0.000 0.225 81 G HA3 0.256 4.216 3.960 -0.000 0.000 0.225 81 G C -0.002 174.899 174.900 0.002 0.000 1.117 81 G CA 0.735 45.836 45.100 0.002 0.000 1.033 81 G HN 0.965 nan 8.290 nan 0.000 0.532 82 E N -1.049 119.152 120.200 0.002 0.000 2.571 82 E HA 0.229 4.579 4.350 -0.000 0.000 0.222 82 E C 1.897 178.499 176.600 0.003 0.000 0.904 82 E CA 0.354 56.755 56.400 0.002 0.000 1.157 82 E CB 0.354 30.055 29.700 0.001 0.000 1.158 82 E HN 0.435 nan 8.360 nan 0.000 0.540 83 R N 1.253 121.755 120.500 0.004 0.000 2.038 83 R HA 0.265 4.605 4.340 -0.000 0.000 0.214 83 R C 1.870 178.174 176.300 0.007 0.000 1.249 83 R CA 0.818 56.922 56.100 0.006 0.000 1.025 83 R CB -0.820 29.483 30.300 0.006 0.000 0.911 83 R HN 0.167 nan 8.270 nan 0.000 0.456 84 I N 0.714 121.288 120.570 0.008 0.000 2.908 84 I HA -0.211 3.959 4.170 -0.000 0.000 0.271 84 I C 1.169 177.291 176.117 0.008 0.000 1.275 84 I CA 1.160 62.466 61.300 0.009 0.000 1.446 84 I CB 0.039 38.045 38.000 0.010 0.000 1.092 84 I HN 0.174 nan 8.210 nan 0.000 0.482 85 R N 0.011 120.515 120.500 0.006 0.000 2.156 85 R HA 0.007 4.347 4.340 -0.000 0.000 0.207 85 R C 2.152 178.454 176.300 0.003 0.000 1.040 85 R CA 1.449 57.551 56.100 0.004 0.000 1.013 85 R CB -0.553 29.748 30.300 0.003 0.000 0.931 85 R HN 0.471 nan 8.270 nan 0.000 0.465 86 V N -1.107 118.810 119.914 0.004 0.000 2.515 86 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 86 V C 1.784 177.881 176.094 0.004 0.000 1.058 86 V CA 1.448 63.750 62.300 0.004 0.000 1.064 86 V CB -0.579 31.247 31.823 0.004 0.000 0.675 86 V HN 0.128 nan 8.190 nan 0.000 0.461 87 L N -0.249 120.978 121.223 0.006 0.000 2.023 87 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 87 L C 3.119 179.992 176.870 0.005 0.000 1.073 87 L CA 1.816 56.661 54.840 0.008 0.000 0.745 87 L CB -0.782 41.283 42.059 0.012 0.000 0.900 87 L HN 0.186 nan 8.230 nan 0.000 0.435 88 R N 0.197 120.700 120.500 0.005 0.000 2.154 88 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 88 R C 2.165 178.464 176.300 -0.001 0.000 1.155 88 R CA 1.701 57.803 56.100 0.003 0.000 0.979 88 R CB -0.341 29.960 30.300 0.003 0.000 0.869 88 R HN 0.322 nan 8.270 nan 0.000 0.452 89 E N 1.091 121.291 120.200 0.000 0.000 2.047 89 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 89 E C 1.773 178.371 176.600 -0.002 0.000 0.987 89 E CA 1.377 57.776 56.400 -0.002 0.000 0.799 89 E CB 0.044 29.744 29.700 -0.001 0.000 0.752 89 E HN 0.156 nan 8.360 nan 0.000 0.449 90 E N 0.576 120.776 120.200 -0.000 0.000 2.051 90 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 90 E C 2.351 178.949 176.600 -0.002 0.000 0.991 90 E CA 0.953 57.353 56.400 -0.000 0.000 0.799 90 E CB -0.508 29.194 29.700 0.003 0.000 0.748 90 E HN 0.365 nan 8.360 nan 0.000 0.449 91 L N 0.566 121.788 121.223 -0.002 0.000 1.971 91 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 91 L C 2.548 179.411 176.870 -0.012 0.000 1.072 91 L CA 1.589 56.425 54.840 -0.006 0.000 0.758 91 L CB -0.808 41.248 42.059 -0.005 0.000 0.889 91 L HN 0.083 nan 8.230 nan 0.000 0.433 92 A N -0.242 122.571 122.820 -0.013 0.000 2.070 92 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 92 A C 2.325 179.900 177.584 -0.015 0.000 1.159 92 A CA 1.585 53.611 52.037 -0.017 0.000 0.656 92 A CB -0.560 18.431 19.000 -0.015 0.000 0.800 92 A HN 0.380 nan 8.150 nan 0.000 0.453 93 K N -0.199 120.195 120.400 -0.011 0.000 2.519 93 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 93 K C 0.326 176.920 176.600 -0.010 0.000 1.041 93 K CA 1.312 57.594 56.287 -0.009 0.000 0.954 93 K CB -0.235 32.262 32.500 -0.005 0.000 0.774 93 K HN 0.555 nan 8.250 nan 0.000 0.480 94 L N -2.105 119.110 121.223 -0.013 0.000 3.425 94 L HA 0.388 4.728 4.340 -0.000 0.000 0.330 94 L C -1.205 175.653 176.870 -0.021 0.000 1.317 94 L CA -0.572 54.260 54.840 -0.014 0.000 0.940 94 L CB 0.691 42.745 42.059 -0.008 0.000 1.378 94 L HN 0.000 nan 8.230 nan 0.000 0.611 95 T N -3.273 111.266 114.554 -0.026 0.000 3.847 95 T HA 0.279 4.629 4.350 -0.000 0.000 0.174 95 T C 0.329 175.007 174.700 -0.036 0.000 0.512 95 T CA -0.257 61.821 62.100 -0.036 0.000 0.896 95 T CB -0.862 67.979 68.868 -0.045 0.000 1.363 95 T HN 0.534 nan 8.240 nan 0.000 0.515 96 G N 2.396 111.177 108.800 -0.032 0.000 2.444 96 G HA2 0.365 4.325 3.960 -0.000 0.000 0.289 96 G HA3 0.365 4.325 3.960 -0.000 0.000 0.289 96 G C -0.109 174.770 174.900 -0.034 0.000 0.814 96 G CA 0.243 45.326 45.100 -0.029 0.000 1.820 96 G HN 0.759 nan 8.290 nan 0.000 0.453 97 K N 1.322 121.701 120.400 -0.035 0.000 2.548 97 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 97 K C -0.502 176.079 176.600 -0.032 0.000 1.006 97 K CA -1.098 55.165 56.287 -0.039 0.000 0.892 97 K CB 1.200 33.667 32.500 -0.056 0.000 1.499 97 K HN 0.092 nan 8.250 nan 0.000 0.433 98 N N 2.486 121.168 118.700 -0.031 0.000 2.819 98 N HA 0.031 4.771 4.740 -0.000 0.000 0.284 98 N C -0.624 174.872 175.510 -0.023 0.000 1.196 98 N CA 0.050 53.087 53.050 -0.023 0.000 1.114 98 N CB 0.006 38.481 38.487 -0.020 0.000 1.437 98 N HN 0.390 nan 8.380 nan 0.000 0.518 99 V N 0.556 120.457 119.914 -0.021 0.000 2.446 99 V HA 0.320 4.440 4.120 -0.000 0.000 0.276 99 V C 0.969 177.058 176.094 -0.007 0.000 1.030 99 V CA -0.763 61.526 62.300 -0.018 0.000 1.033 99 V CB 0.465 32.278 31.823 -0.016 0.000 0.993 99 V HN 0.385 nan 8.190 nan 0.000 0.477 100 A N 6.088 128.906 122.820 -0.003 0.000 3.163 100 A HA 0.459 4.779 4.320 -0.000 0.000 0.283 100 A C 0.429 178.023 177.584 0.016 0.000 1.412 100 A CA -0.480 51.561 52.037 0.007 0.000 1.053 100 A CB -0.610 18.395 19.000 0.009 0.000 1.082 100 A HN 1.141 nan 8.150 nan 0.000 0.639 101 L N 0.982 122.214 121.223 0.015 0.000 2.640 101 L HA -0.041 4.298 4.340 -0.000 0.000 0.280 101 L C -0.443 176.444 176.870 0.029 0.000 1.229 101 L CA 0.495 55.349 54.840 0.023 0.000 0.919 101 L CB 0.110 42.180 42.059 0.018 0.000 1.168 101 L HN 0.504 nan 8.230 nan 0.000 0.496 102 N N 3.439 122.165 118.700 0.043 0.000 2.453 102 N HA 0.601 5.341 4.740 -0.000 0.000 0.290 102 N C -1.403 174.141 175.510 0.057 0.000 1.250 102 N CA -0.478 52.600 53.050 0.047 0.000 0.815 102 N CB 2.339 40.859 38.487 0.056 0.000 1.381 102 N HN 0.311 nan 8.380 nan 0.000 0.510 103 V N 1.409 121.349 119.914 0.044 0.000 2.638 103 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 103 V C -0.764 175.342 176.094 0.021 0.000 1.052 103 V CA -0.642 61.683 62.300 0.042 0.000 0.885 103 V CB 2.040 33.879 31.823 0.026 0.000 0.999 103 V HN 0.486 nan 8.190 nan 0.000 0.424 104 Q N 2.616 122.428 119.800 0.020 0.000 2.394 104 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 104 Q C -0.599 175.386 176.000 -0.025 0.000 1.089 104 Q CA -0.486 55.290 55.803 -0.045 0.000 0.812 104 Q CB 3.250 31.879 28.738 -0.182 0.000 1.353 104 Q HN 0.863 nan 8.270 nan 0.000 0.438 105 E N 0.471 120.647 120.200 -0.041 0.000 2.504 105 E HA 0.634 4.984 4.350 -0.000 0.000 0.253 105 E C -1.128 175.455 176.600 -0.029 0.000 1.151 105 E CA -0.757 55.630 56.400 -0.023 0.000 0.972 105 E CB 1.487 31.174 29.700 -0.022 0.000 1.247 105 E HN 0.259 nan 8.360 nan 0.000 0.519 106 V N 2.568 122.472 119.914 -0.016 0.000 2.577 106 V HA 0.040 4.160 4.120 -0.000 0.000 0.294 106 V C 0.621 176.707 176.094 -0.012 0.000 1.052 106 V CA -0.585 61.708 62.300 -0.013 0.000 0.891 106 V CB 1.333 33.158 31.823 0.005 0.000 1.017 106 V HN 0.786 nan 8.190 nan 0.000 0.436 107 Q N 2.178 121.968 119.800 -0.017 0.000 2.028 107 Q HA -0.183 4.157 4.340 -0.000 0.000 0.213 107 Q C 0.320 176.314 176.000 -0.011 0.000 1.017 107 Q CA 1.918 57.712 55.803 -0.015 0.000 0.875 107 Q CB 0.022 28.750 28.738 -0.017 0.000 0.962 107 Q HN 0.751 nan 8.270 nan 0.000 0.413 108 N N 0.056 118.751 118.700 -0.008 0.000 2.524 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.261 108 N C -2.220 173.290 175.510 -0.001 0.000 0.998 108 N CA -1.164 51.883 53.050 -0.005 0.000 0.915 108 N CB 1.599 40.083 38.487 -0.005 0.000 1.187 108 N HN 0.096 nan 8.380 nan 0.000 0.507 109 P HA -0.085 nan 4.420 nan 0.000 0.223 109 P C 0.723 178.026 177.300 0.005 0.000 1.151 109 P CA 0.877 63.980 63.100 0.004 0.000 0.787 109 P CB 0.514 32.214 31.700 0.000 0.000 0.788 110 N N -0.218 118.484 118.700 0.003 0.000 2.609 110 N HA -0.024 4.716 4.740 -0.000 0.000 0.190 110 N C 0.999 176.514 175.510 0.008 0.000 1.157 110 N CA 0.523 53.576 53.050 0.004 0.000 0.918 110 N CB -0.615 37.873 38.487 0.001 0.000 0.978 110 N HN 0.167 nan 8.380 nan 0.000 0.448 111 L N -1.262 119.966 121.223 0.008 0.000 3.358 111 L HA 0.273 4.613 4.340 -0.000 0.000 0.301 111 L C -0.123 176.755 176.870 0.014 0.000 1.276 111 L CA -0.213 54.633 54.840 0.011 0.000 1.028 111 L CB 0.522 42.583 42.059 0.003 0.000 1.421 111 L HN -0.016 nan 8.230 nan 0.000 0.604 112 S N -0.020 115.689 115.700 0.015 0.000 2.622 112 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 112 S C 1.177 175.783 174.600 0.009 0.000 1.197 112 S CA 0.123 58.333 58.200 0.017 0.000 1.146 112 S CB 1.438 64.651 63.200 0.023 0.000 1.007 112 S HN 0.312 nan 8.310 nan 0.000 0.478 113 A N 7.130 129.953 122.820 0.004 0.000 1.929 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.221 113 A C -0.684 176.871 177.584 -0.049 0.000 1.211 113 A CA 2.192 54.216 52.037 -0.023 0.000 0.657 113 A CB -1.973 17.001 19.000 -0.044 0.000 0.827 113 A HN 0.672 nan 8.150 nan 0.000 0.462 114 P HA -0.119 nan 4.420 nan 0.000 0.218 114 P C 1.308 178.599 177.300 -0.015 0.000 1.146 114 P CA 0.939 64.017 63.100 -0.036 0.000 0.813 114 P CB -0.057 31.640 31.700 -0.004 0.000 0.778 115 L N -1.787 119.436 121.223 0.002 0.000 2.121 115 L HA -0.076 4.264 4.340 -0.000 0.000 0.200 115 L C 2.351 179.226 176.870 0.009 0.000 1.077 115 L CA 0.805 55.654 54.840 0.015 0.000 0.766 115 L CB -1.242 40.828 42.059 0.017 0.000 0.931 115 L HN -0.211 nan 8.230 nan 0.000 0.452 116 V N 0.826 120.743 119.914 0.004 0.000 2.250 116 V HA -0.421 3.699 4.120 -0.000 0.000 0.253 116 V C 2.833 178.927 176.094 0.001 0.000 1.065 116 V CA 2.169 64.473 62.300 0.006 0.000 1.039 116 V CB -1.379 30.450 31.823 0.009 0.000 0.647 116 V HN 0.537 nan 8.190 nan 0.000 0.446 117 A N -0.834 121.973 122.820 -0.021 0.000 1.927 117 A HA -0.388 3.932 4.320 -0.000 0.000 0.220 117 A C 2.184 179.744 177.584 -0.040 0.000 1.185 117 A CA 2.639 54.648 52.037 -0.046 0.000 0.639 117 A CB -0.620 18.320 19.000 -0.101 0.000 0.820 117 A HN 0.694 nan 8.150 nan 0.000 0.451 118 Q N -1.462 118.332 119.800 -0.011 0.000 2.083 118 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 118 Q C 2.403 178.442 176.000 0.064 0.000 0.969 118 Q CA 1.242 57.068 55.803 0.039 0.000 0.838 118 Q CB -0.173 28.645 28.738 0.133 0.000 0.900 118 Q HN 0.666 nan 8.270 nan 0.000 0.436 119 R N 0.246 120.774 120.500 0.047 0.000 2.096 119 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 119 R C 2.092 178.428 176.300 0.059 0.000 1.139 119 R CA 1.584 57.711 56.100 0.046 0.000 0.952 119 R CB -0.308 30.008 30.300 0.027 0.000 0.854 119 R HN 0.140 nan 8.270 nan 0.000 0.436 120 V N 0.830 120.771 119.914 0.045 0.000 2.223 120 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 120 V C 2.504 178.632 176.094 0.056 0.000 1.045 120 V CA 1.986 64.320 62.300 0.057 0.000 1.000 120 V CB -0.960 30.886 31.823 0.040 0.000 0.635 120 V HN 0.573 nan 8.190 nan 0.000 0.445 121 A N -0.613 122.216 122.820 0.015 0.000 1.954 121 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 121 A C 2.115 179.709 177.584 0.017 0.000 1.199 121 A CA 2.559 54.588 52.037 -0.013 0.000 0.657 121 A CB -0.681 18.275 19.000 -0.073 0.000 0.823 121 A HN 0.693 nan 8.150 nan 0.000 0.463 122 E N -0.645 119.590 120.200 0.058 0.000 2.023 122 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 122 E C 2.296 178.943 176.600 0.078 0.000 1.003 122 E CA 1.506 57.955 56.400 0.080 0.000 0.809 122 E CB -0.303 29.464 29.700 0.112 0.000 0.755 122 E HN 0.792 nan 8.360 nan 0.000 0.449 123 Q N 0.182 120.075 119.800 0.154 0.000 2.248 123 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 123 Q C 2.134 178.191 176.000 0.094 0.000 0.984 123 Q CA 0.912 56.896 55.803 0.303 0.000 0.875 123 Q CB -0.201 28.815 28.738 0.463 0.000 0.910 123 Q HN 0.408 nan 8.270 nan 0.000 0.433 124 I N 0.360 120.963 120.570 0.055 0.000 3.001 124 I HA -0.170 4.000 4.170 -0.000 0.000 0.268 124 I C 1.489 177.566 176.117 -0.067 0.000 1.267 124 I CA 0.836 62.143 61.300 0.011 0.000 1.472 124 I CB 0.051 38.069 38.000 0.031 0.000 1.089 124 I HN 0.193 nan 8.210 nan 0.000 0.468 125 E N 0.308 120.451 120.200 -0.095 0.000 2.400 125 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 125 E C 1.691 178.174 176.600 -0.195 0.000 1.012 125 E CA 0.117 56.442 56.400 -0.125 0.000 0.875 125 E CB 0.345 29.995 29.700 -0.084 0.000 0.859 125 E HN 0.282 nan 8.360 nan 0.000 0.498 126 R N 0.648 120.939 120.500 -0.347 0.000 2.317 126 R HA 0.174 4.514 4.340 -0.000 0.000 0.208 126 R C -0.531 175.263 176.300 -0.844 0.000 0.914 126 R CA -0.084 55.673 56.100 -0.573 0.000 1.060 126 R CB 0.165 30.020 30.300 -0.740 0.000 1.015 126 R HN -0.081 nan 8.270 nan 0.000 0.498 127 R N 0.195 120.364 120.500 -0.552 0.000 2.717 127 R HA -0.177 4.163 4.340 -0.000 0.000 0.298 127 R C -1.271 174.789 176.300 -0.401 0.000 0.971 127 R CA 0.563 56.468 56.100 -0.326 0.000 0.773 127 R CB -1.971 28.244 30.300 -0.143 0.000 2.073 127 R HN 0.018 nan 8.270 nan 0.000 0.494 128 F N 0.035 120.016 119.950 0.051 0.000 2.618 128 F HA 0.672 5.199 4.527 -0.000 0.000 0.332 128 F C 0.912 176.735 175.800 0.039 0.000 1.061 128 F CA -1.668 56.355 58.000 0.038 0.000 0.974 128 F CB 1.065 40.083 39.000 0.031 0.000 1.310 128 F HN 0.346 nan 8.300 nan 0.000 0.491 129 A N 1.192 124.167 122.820 0.260 0.000 2.701 129 A HA 0.254 4.574 4.320 -0.000 0.000 0.290 129 A C 1.151 178.816 177.584 0.134 0.000 1.534 129 A CA -0.012 52.111 52.037 0.145 0.000 1.137 129 A CB -1.248 17.811 19.000 0.100 0.000 1.032 129 A HN 0.709 nan 8.150 nan 0.000 0.580 130 V N 2.714 122.704 119.914 0.126 0.000 2.511 130 V HA -0.341 3.779 4.120 -0.000 0.000 0.257 130 V C 2.477 178.627 176.094 0.094 0.000 1.088 130 V CA 2.634 65.002 62.300 0.113 0.000 1.098 130 V CB -1.163 30.720 31.823 0.099 0.000 0.674 130 V HN 0.951 nan 8.190 nan 0.000 0.470 131 R N 0.681 121.231 120.500 0.083 0.000 2.104 131 R HA -0.064 4.276 4.340 -0.000 0.000 0.208 131 R C 2.490 178.828 176.300 0.063 0.000 1.168 131 R CA 1.743 57.886 56.100 0.072 0.000 0.950 131 R CB -0.777 29.561 30.300 0.063 0.000 0.778 131 R HN 0.296 nan 8.270 nan 0.000 0.482 132 R N 0.006 120.538 120.500 0.053 0.000 2.196 132 R HA -0.301 4.039 4.340 -0.000 0.000 0.259 132 R C 1.960 178.278 176.300 0.030 0.000 1.154 132 R CA 2.130 58.252 56.100 0.035 0.000 0.976 132 R CB -0.700 29.615 30.300 0.024 0.000 0.888 132 R HN 0.465 nan 8.270 nan 0.000 0.453 133 A N 0.966 123.816 122.820 0.050 0.000 1.859 133 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 133 A C 2.156 179.763 177.584 0.039 0.000 1.209 133 A CA 2.104 54.171 52.037 0.050 0.000 0.639 133 A CB -0.778 18.287 19.000 0.108 0.000 0.835 133 A HN 0.412 nan 8.150 nan 0.000 0.450 134 I N -1.308 119.292 120.570 0.050 0.000 2.058 134 I HA -0.289 3.881 4.170 -0.000 0.000 0.235 134 I C 2.449 178.581 176.117 0.025 0.000 1.053 134 I CA 1.907 63.229 61.300 0.037 0.000 1.313 134 I CB -0.535 37.490 38.000 0.042 0.000 1.039 134 I HN 0.249 nan 8.210 nan 0.000 0.396 135 K N 0.705 121.124 120.400 0.032 0.000 2.159 135 K HA -0.340 3.980 4.320 -0.000 0.000 0.217 135 K C 2.044 178.654 176.600 0.016 0.000 1.048 135 K CA 2.350 58.654 56.287 0.028 0.000 0.941 135 K CB -0.423 32.097 32.500 0.034 0.000 0.738 135 K HN 0.472 nan 8.250 nan 0.000 0.469 136 Q N -2.332 117.475 119.800 0.011 0.000 2.394 136 Q HA 0.213 4.553 4.340 -0.000 0.000 0.218 136 Q C 1.738 177.740 176.000 0.002 0.000 0.907 136 Q CA 0.621 56.426 55.803 0.004 0.000 0.919 136 Q CB 0.034 28.770 28.738 -0.005 0.000 1.051 136 Q HN 0.340 nan 8.270 nan 0.000 0.538 137 A N 0.214 123.037 122.820 0.004 0.000 2.042 137 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 137 A C 1.933 179.522 177.584 0.008 0.000 1.167 137 A CA 1.786 53.827 52.037 0.007 0.000 0.649 137 A CB -0.612 18.398 19.000 0.017 0.000 0.809 137 A HN 0.295 nan 8.150 nan 0.000 0.457 138 V N -1.133 118.786 119.914 0.007 0.000 2.278 138 V HA -0.220 3.900 4.120 -0.000 0.000 0.238 138 V C 2.372 178.471 176.094 0.009 0.000 1.039 138 V CA 1.842 64.146 62.300 0.007 0.000 1.017 138 V CB -0.995 30.826 31.823 -0.004 0.000 0.657 138 V HN 0.624 nan 8.190 nan 0.000 0.462 139 Q N 0.608 120.413 119.800 0.008 0.000 2.204 139 Q HA -0.359 3.981 4.340 -0.000 0.000 0.220 139 Q C 2.133 178.138 176.000 0.009 0.000 1.064 139 Q CA 2.859 58.668 55.803 0.009 0.000 0.946 139 Q CB -0.580 28.162 28.738 0.007 0.000 1.083 139 Q HN 0.478 nan 8.270 nan 0.000 0.443 140 R N -1.091 119.413 120.500 0.006 0.000 2.196 140 R HA -0.270 4.070 4.340 -0.000 0.000 0.244 140 R C 2.199 178.504 176.300 0.009 0.000 1.121 140 R CA 2.497 58.600 56.100 0.005 0.000 0.930 140 R CB -1.035 29.267 30.300 0.002 0.000 0.890 140 R HN 0.314 nan 8.270 nan 0.000 0.435 141 V N 1.174 121.097 119.914 0.014 0.000 2.215 141 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 141 V C 2.430 178.537 176.094 0.022 0.000 1.054 141 V CA 2.246 64.558 62.300 0.020 0.000 1.012 141 V CB -0.505 31.336 31.823 0.030 0.000 0.639 141 V HN 0.393 nan 8.190 nan 0.000 0.448 142 M N -0.623 118.992 119.600 0.027 0.000 2.337 142 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 142 M C 2.031 178.343 176.300 0.020 0.000 1.067 142 M CA 1.588 56.905 55.300 0.029 0.000 1.074 142 M CB -1.403 31.215 32.600 0.030 0.000 1.395 142 M HN 0.555 nan 8.290 nan 0.000 0.431 143 E N -0.346 119.863 120.200 0.014 0.000 2.190 143 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 143 E C 1.831 178.435 176.600 0.007 0.000 0.978 143 E CA 0.631 57.037 56.400 0.010 0.000 0.839 143 E CB 0.448 30.152 29.700 0.006 0.000 0.787 143 E HN 0.380 nan 8.360 nan 0.000 0.473 144 S N -0.612 115.092 115.700 0.007 0.000 2.331 144 S HA 0.151 4.621 4.470 -0.000 0.000 0.208 144 S C 0.798 175.399 174.600 0.002 0.000 1.032 144 S CA 0.916 59.117 58.200 0.003 0.000 0.991 144 S CB 0.255 63.456 63.200 0.002 0.000 0.980 144 S HN 0.370 nan 8.310 nan 0.000 0.433 145 G N -0.130 108.672 108.800 0.003 0.000 1.882 145 G HA2 0.537 4.497 3.960 -0.000 0.000 0.256 145 G HA3 0.537 4.497 3.960 -0.000 0.000 0.256 145 G C -1.236 173.661 174.900 -0.005 0.000 2.065 145 G CA -0.017 45.082 45.100 -0.001 0.000 0.882 145 G HN 0.755 nan 8.290 nan 0.000 0.574 146 A N 2.393 125.217 122.820 0.006 0.000 2.528 146 A HA 0.590 4.910 4.320 -0.000 0.000 0.306 146 A C 0.052 177.671 177.584 0.058 0.000 1.042 146 A CA -0.737 51.304 52.037 0.006 0.000 0.950 146 A CB 0.732 19.747 19.000 0.025 0.000 1.374 146 A HN 0.550 nan 8.150 nan 0.000 0.387 147 K N 1.671 122.108 120.400 0.063 0.000 3.358 147 K HA 0.371 4.691 4.320 -0.000 0.000 0.297 147 K C 0.579 177.418 176.600 0.398 0.000 1.064 147 K CA 0.745 57.153 56.287 0.202 0.000 1.144 147 K CB -0.260 32.357 32.500 0.195 0.000 1.289 147 K HN 1.552 nan 8.250 nan 0.000 0.372 148 G N -0.230 108.725 108.800 0.259 0.000 2.351 148 G HA2 0.340 4.300 3.960 -0.000 0.000 0.472 148 G HA3 0.340 4.300 3.960 -0.000 0.000 0.472 148 G C -1.719 173.291 174.900 0.183 0.000 1.570 148 G CA -0.606 44.619 45.100 0.208 0.000 0.921 148 G HN 0.335 nan 8.290 nan 0.000 0.674 149 A N 1.058 123.934 122.820 0.095 0.000 2.582 149 A HA 0.956 5.275 4.320 -0.000 0.000 0.297 149 A C -0.685 176.903 177.584 0.007 0.000 1.059 149 A CA 0.156 52.247 52.037 0.090 0.000 0.705 149 A CB 1.987 21.036 19.000 0.082 0.000 1.279 149 A HN 1.848 nan 8.150 nan 0.000 0.404 150 K N 0.935 121.343 120.400 0.012 0.000 2.512 150 K HA 0.852 5.172 4.320 -0.000 0.000 0.263 150 K C -1.954 174.614 176.600 -0.054 0.000 0.966 150 K CA -0.597 55.606 56.287 -0.141 0.000 0.851 150 K CB 2.429 34.716 32.500 -0.355 0.000 1.395 150 K HN 0.771 nan 8.250 nan 0.000 0.440 151 V N 3.293 123.119 119.914 -0.147 0.000 3.087 151 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 151 V C -0.980 175.059 176.094 -0.092 0.000 1.187 151 V CA -0.788 61.490 62.300 -0.036 0.000 0.999 151 V CB 1.987 33.812 31.823 0.002 0.000 1.049 151 V HN 0.840 nan 8.190 nan 0.000 0.431 152 I N 0.753 121.334 120.570 0.017 0.000 2.775 152 I HA 0.827 4.997 4.170 -0.000 0.000 0.295 152 I C -1.376 174.809 176.117 0.112 0.000 1.287 152 I CA -0.963 60.368 61.300 0.052 0.000 1.029 152 I CB 2.147 40.183 38.000 0.061 0.000 1.282 152 I HN 0.276 nan 8.210 nan 0.000 0.426 153 V N 3.103 123.088 119.914 0.118 0.000 2.715 153 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 153 V C 0.894 177.066 176.094 0.130 0.000 1.054 153 V CA -0.025 62.347 62.300 0.119 0.000 0.928 153 V CB 1.719 33.602 31.823 0.101 0.000 1.007 153 V HN 1.085 nan 8.190 nan 0.000 0.437 154 S N 3.679 119.458 115.700 0.132 0.000 2.118 154 S HA 0.345 4.815 4.470 -0.000 0.000 0.160 154 S C 0.561 175.224 174.600 0.105 0.000 1.407 154 S CA 0.533 58.807 58.200 0.123 0.000 2.425 154 S CB -0.320 62.956 63.200 0.126 0.000 0.270 154 S HN 1.479 nan 8.310 nan 0.000 0.349 155 G N -2.349 106.510 108.800 0.098 0.000 2.660 155 G HA2 0.629 4.589 3.960 -0.000 0.000 0.294 155 G HA3 0.629 4.589 3.960 -0.000 0.000 0.294 155 G C -0.514 174.446 174.900 0.101 0.000 1.369 155 G CA -0.915 44.237 45.100 0.087 0.000 0.912 155 G HN 0.531 nan 8.290 nan 0.000 0.479 156 R N -0.571 119.983 120.500 0.090 0.000 3.054 156 R HA -0.121 4.219 4.340 -0.000 0.000 0.493 156 R C 0.401 176.755 176.300 0.091 0.000 0.840 156 R CA -0.080 56.082 56.100 0.103 0.000 1.153 156 R CB -1.833 28.598 30.300 0.219 0.000 1.948 156 R HN 0.633 nan 8.270 nan 0.000 0.451 157 I N 1.348 121.961 120.570 0.072 0.000 2.906 157 I HA -0.136 4.034 4.170 -0.000 0.000 0.302 157 I C 1.724 177.836 176.117 -0.009 0.000 1.220 157 I CA 2.034 63.372 61.300 0.063 0.000 1.441 157 I CB 0.176 38.211 38.000 0.058 0.000 1.336 157 I HN 0.549 nan 8.210 nan 0.000 0.565 158 G N 4.634 113.435 108.800 0.001 0.000 2.200 158 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 158 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 158 G C 1.030 175.758 174.900 -0.287 0.000 0.993 158 G CA 0.670 45.726 45.100 -0.073 0.000 0.701 158 G HN 1.745 nan 8.290 nan 0.000 0.524 159 G N -1.627 106.852 108.800 -0.535 0.000 2.148 159 G HA2 0.159 4.119 3.960 -0.000 0.000 0.254 159 G HA3 0.159 4.119 3.960 -0.000 0.000 0.254 159 G C 0.994 175.606 174.900 -0.480 0.000 0.981 159 G CA 1.060 45.491 45.100 -1.116 0.000 0.670 159 G HN 2.295 nan 8.290 nan 0.000 0.528 160 A N -0.473 122.205 122.820 -0.237 0.000 2.482 160 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 160 A C 1.246 178.775 177.584 -0.091 0.000 1.114 160 A CA 1.442 53.405 52.037 -0.123 0.000 0.797 160 A CB 0.188 19.152 19.000 -0.061 0.000 1.067 160 A HN 0.614 nan 8.150 nan 0.000 0.514 161 E N -1.445 118.725 120.200 -0.051 0.000 2.307 161 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 161 E C 0.264 176.862 176.600 -0.004 0.000 0.975 161 E CA 0.187 56.573 56.400 -0.023 0.000 0.878 161 E CB 0.210 29.898 29.700 -0.019 0.000 0.845 161 E HN 0.611 nan 8.360 nan 0.000 0.488 162 Q N 0.811 120.608 119.800 -0.006 0.000 2.340 162 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 162 Q C -1.270 174.738 176.000 0.012 0.000 0.964 162 Q CA -0.337 55.469 55.803 0.005 0.000 0.900 162 Q CB 1.438 30.176 28.738 0.001 0.000 1.228 162 Q HN 0.184 nan 8.270 nan 0.000 0.449 163 A N 5.359 128.194 122.820 0.025 0.000 2.524 163 A HA 0.284 4.604 4.320 -0.000 0.000 0.250 163 A C 0.070 177.676 177.584 0.036 0.000 1.078 163 A CA 0.023 52.082 52.037 0.038 0.000 0.761 163 A CB 0.189 19.217 19.000 0.047 0.000 1.012 163 A HN 0.908 nan 8.150 nan 0.000 0.500 164 R N 0.627 121.153 120.500 0.042 0.000 2.103 164 R HA 0.727 5.067 4.340 -0.000 0.000 0.155 164 R C -0.405 175.932 176.300 0.062 0.000 1.173 164 R CA 0.152 56.278 56.100 0.044 0.000 1.504 164 R CB 0.257 30.581 30.300 0.041 0.000 1.742 164 R HN 0.725 nan 8.270 nan 0.000 0.595 165 T N 0.628 115.227 114.554 0.075 0.000 4.391 165 T HA 0.083 4.433 4.350 -0.000 0.000 0.384 165 T C -1.989 172.791 174.700 0.134 0.000 1.000 165 T CA -0.522 61.641 62.100 0.105 0.000 1.038 165 T CB 0.931 69.861 68.868 0.104 0.000 1.175 165 T HN 0.343 nan 8.240 nan 0.000 0.466 166 E N 3.347 123.636 120.200 0.148 0.000 2.197 166 E HA 0.612 4.962 4.350 -0.000 0.000 0.281 166 E C -0.519 176.227 176.600 0.242 0.000 0.995 166 E CA -0.486 56.019 56.400 0.174 0.000 0.808 166 E CB 0.742 30.520 29.700 0.129 0.000 1.093 166 E HN 0.627 nan 8.360 nan 0.000 0.394 167 W N 3.475 124.792 121.300 0.029 0.000 1.763 167 W HA 0.616 5.276 4.660 -0.000 0.000 0.645 167 W C -0.331 176.202 176.519 0.023 0.000 1.367 167 W CA 0.744 58.100 57.345 0.020 0.000 1.064 167 W CB -0.077 29.387 29.460 0.007 0.000 3.517 167 W HN 0.618 nan 8.180 nan 0.000 0.762 168 A N 0.227 123.117 122.820 0.117 0.000 2.406 168 A HA 0.400 4.720 4.320 -0.000 0.000 0.668 168 A C -0.557 176.849 177.584 -0.297 0.000 0.230 168 A CA -0.055 51.968 52.037 -0.023 0.000 0.150 168 A CB -1.830 17.198 19.000 0.045 0.000 3.867 168 A HN 1.503 nan 8.150 nan 0.000 0.535 169 A N 1.883 124.492 122.820 -0.352 0.000 2.539 169 A HA 1.058 5.378 4.320 -0.000 0.000 0.272 169 A C -0.089 177.421 177.584 -0.123 0.000 1.286 169 A CA 0.359 52.197 52.037 -0.332 0.000 0.792 169 A CB 1.355 20.011 19.000 -0.573 0.000 1.355 169 A HN 2.271 nan 8.150 nan 0.000 0.472 170 Q N -2.258 117.491 119.800 -0.084 0.000 2.736 170 Q HA 0.454 4.794 4.340 -0.000 0.000 0.273 170 Q C -0.018 175.983 176.000 0.002 0.000 0.948 170 Q CA 0.376 56.170 55.803 -0.015 0.000 0.854 170 Q CB 0.998 29.737 28.738 0.002 0.000 1.569 170 Q HN 2.765 nan 8.270 nan 0.000 0.405 171 G N 2.311 111.124 108.800 0.022 0.000 2.509 171 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.259 171 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.259 171 G C -0.980 173.927 174.900 0.012 0.000 1.169 171 G CA 0.088 45.211 45.100 0.038 0.000 0.953 171 G HN 0.645 nan 8.290 nan 0.000 0.563 172 R N -1.015 119.490 120.500 0.007 0.000 2.740 172 R HA 0.638 4.978 4.340 -0.000 0.000 0.282 172 R C -1.172 174.981 176.300 -0.246 0.000 0.969 172 R CA -0.670 55.352 56.100 -0.130 0.000 0.918 172 R CB 2.585 32.759 30.300 -0.210 0.000 1.175 172 R HN 0.610 nan 8.270 nan 0.000 0.464 173 V N 2.829 122.576 119.914 -0.278 0.000 2.666 173 V HA 0.175 4.295 4.120 -0.000 0.000 0.261 173 V C -2.354 173.621 176.094 -0.199 0.000 0.892 173 V CA -1.097 61.067 62.300 -0.227 0.000 0.937 173 V CB 1.374 33.146 31.823 -0.085 0.000 1.063 173 V HN 0.682 nan 8.190 nan 0.000 0.494 174 P HA 0.168 nan 4.420 nan 0.000 0.235 174 P C 1.164 178.477 177.300 0.021 0.000 1.720 174 P CA 0.077 63.085 63.100 -0.153 0.000 1.003 174 P CB 0.135 31.684 31.700 -0.251 0.000 1.968 175 L N -0.415 120.861 121.223 0.089 0.000 2.263 175 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 175 L C 2.245 179.230 176.870 0.192 0.000 1.111 175 L CA 1.572 56.505 54.840 0.154 0.000 0.773 175 L CB -0.938 41.205 42.059 0.140 0.000 0.906 175 L HN 0.450 nan 8.230 nan 0.000 0.439 176 H N -1.422 117.723 119.070 0.125 0.000 2.529 176 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 176 H C 0.305 175.742 175.328 0.183 0.000 0.999 176 H CA 0.481 56.632 56.048 0.172 0.000 1.256 176 H CB 0.206 30.019 29.762 0.086 0.000 1.402 176 H HN 0.243 nan 8.280 nan 0.000 0.566 177 T N 2.334 117.008 114.554 0.199 0.000 2.806 177 T HA 0.081 4.431 4.350 -0.000 0.000 0.290 177 T C 1.306 176.002 174.700 -0.007 0.000 0.966 177 T CA -0.562 61.595 62.100 0.094 0.000 1.060 177 T CB 1.594 70.505 68.868 0.072 0.000 0.927 177 T HN -0.024 nan 8.240 nan 0.000 0.485 178 L N 2.909 124.064 121.223 -0.113 0.000 2.013 178 L HA 0.089 4.428 4.340 -0.000 0.000 0.204 178 L C 1.781 178.570 176.870 -0.135 0.000 1.081 178 L CA 1.537 56.214 54.840 -0.271 0.000 0.751 178 L CB -1.024 40.838 42.059 -0.329 0.000 0.901 178 L HN 0.699 nan 8.230 nan 0.000 0.440 179 R N 0.459 120.915 120.500 -0.073 0.000 3.491 179 R HA 0.254 4.594 4.340 -0.000 0.000 0.186 179 R C 0.574 176.899 176.300 0.040 0.000 1.737 179 R CA 0.704 56.787 56.100 -0.029 0.000 1.218 179 R CB -0.651 29.640 30.300 -0.016 0.000 1.301 179 R HN 0.244 nan 8.270 nan 0.000 0.703 180 A N 2.312 125.174 122.820 0.069 0.000 2.048 180 A HA 0.094 4.414 4.320 -0.000 0.000 0.197 180 A C 0.433 178.142 177.584 0.208 0.000 1.486 180 A CA 0.090 52.276 52.037 0.249 0.000 1.029 180 A CB 0.150 19.307 19.000 0.262 0.000 1.101 180 A HN 0.674 nan 8.150 nan 0.000 0.470 181 N N -0.410 118.337 118.700 0.078 0.000 2.573 181 N HA -0.132 4.608 4.740 -0.000 0.000 0.275 181 N C -1.009 174.555 175.510 0.089 0.000 1.208 181 N CA 0.670 53.733 53.050 0.022 0.000 0.688 181 N CB -1.450 37.002 38.487 -0.059 0.000 0.882 181 N HN 0.454 nan 8.380 nan 0.000 0.548 182 I N 0.850 121.492 120.570 0.121 0.000 2.411 182 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 182 I C 0.201 176.372 176.117 0.090 0.000 1.012 182 I CA -0.964 60.441 61.300 0.174 0.000 1.119 182 I CB 1.354 39.513 38.000 0.265 0.000 1.261 182 I HN 0.319 nan 8.210 nan 0.000 0.448 183 D N 5.654 126.098 120.400 0.074 0.000 2.372 183 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 183 D C -1.454 174.880 176.300 0.057 0.000 1.121 183 D CA 0.494 54.522 54.000 0.047 0.000 0.898 183 D CB 1.276 42.096 40.800 0.033 0.000 1.202 183 D HN 0.436 nan 8.370 nan 0.000 0.428 184 Y N 1.115 121.337 120.300 -0.131 0.000 2.457 184 Y HA 0.533 5.083 4.550 -0.000 0.000 0.343 184 Y C -0.728 175.123 175.900 -0.082 0.000 0.994 184 Y CA -0.576 57.387 58.100 -0.228 0.000 1.031 184 Y CB 1.790 40.048 38.460 -0.336 0.000 1.246 184 Y HN 0.348 nan 8.280 nan 0.000 0.449 185 G N 4.200 112.606 108.800 -0.656 0.000 2.563 185 G HA2 0.567 4.527 3.960 -0.000 0.000 0.302 185 G HA3 0.567 4.527 3.960 -0.000 0.000 0.302 185 G C -2.589 171.984 174.900 -0.545 0.000 1.301 185 G CA -0.734 44.089 45.100 -0.463 0.000 0.965 185 G HN 0.586 nan 8.290 nan 0.000 0.480 186 F N 1.234 120.929 119.950 -0.424 0.000 2.569 186 F HA 0.815 5.342 4.527 -0.000 0.000 0.312 186 F C -0.275 175.450 175.800 -0.125 0.000 1.109 186 F CA -0.953 56.883 58.000 -0.273 0.000 0.919 186 F CB 1.989 40.872 39.000 -0.195 0.000 1.211 186 F HN 0.817 nan 8.300 nan 0.000 0.446 187 A N 5.033 127.265 122.820 -0.979 0.000 2.485 187 A HA 0.846 5.166 4.320 -0.000 0.000 0.292 187 A C -2.206 174.819 177.584 -0.931 0.000 1.147 187 A CA -0.721 50.851 52.037 -0.775 0.000 0.750 187 A CB 1.717 20.506 19.000 -0.351 0.000 1.331 187 A HN 0.643 nan 8.150 nan 0.000 0.419 188 L N 1.629 122.535 121.223 -0.528 0.000 2.384 188 L HA 0.442 4.782 4.340 -0.000 0.000 0.261 188 L C 0.508 177.259 176.870 -0.198 0.000 1.024 188 L CA -0.106 54.533 54.840 -0.335 0.000 0.899 188 L CB 0.238 42.156 42.059 -0.234 0.000 1.243 188 L HN 0.879 nan 8.230 nan 0.000 0.449 189 A N 4.850 127.582 122.820 -0.146 0.000 2.475 189 A HA 0.324 4.644 4.320 -0.000 0.000 0.293 189 A C 0.689 178.207 177.584 -0.110 0.000 1.252 189 A CA -0.324 51.651 52.037 -0.104 0.000 0.920 189 A CB -0.300 18.664 19.000 -0.061 0.000 1.125 189 A HN 0.692 nan 8.150 nan 0.000 0.528 190 R N 2.612 123.037 120.500 -0.125 0.000 2.204 190 R HA 0.422 4.762 4.340 -0.000 0.000 0.341 190 R C 0.005 176.190 176.300 -0.192 0.000 1.035 190 R CA -0.111 55.907 56.100 -0.137 0.000 0.887 190 R CB 0.085 30.318 30.300 -0.112 0.000 1.114 190 R HN 0.565 nan 8.270 nan 0.000 0.473 191 T N -1.006 113.368 114.554 -0.299 0.000 2.884 191 T HA 0.172 4.522 4.350 -0.000 0.000 0.277 191 T C 1.263 175.692 174.700 -0.453 0.000 0.976 191 T CA -0.624 61.172 62.100 -0.508 0.000 0.956 191 T CB 1.453 69.648 68.868 -1.120 0.000 1.113 191 T HN 0.408 nan 8.240 nan 0.000 0.554 192 T N -0.001 114.263 114.554 -0.484 0.000 2.821 192 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 192 T C 0.707 175.314 174.700 -0.155 0.000 1.046 192 T CA 1.354 63.323 62.100 -0.219 0.000 1.139 192 T CB -0.686 68.137 68.868 -0.074 0.000 0.871 192 T HN 0.818 nan 8.240 nan 0.000 0.454 193 Y N 1.305 121.598 120.300 -0.012 0.000 2.880 193 Y HA 0.630 5.180 4.550 -0.000 0.000 0.386 193 Y C 0.846 176.744 175.900 -0.003 0.000 1.172 193 Y CA -1.150 56.946 58.100 -0.007 0.000 1.770 193 Y CB -0.733 37.723 38.460 -0.006 0.000 1.809 193 Y HN 0.293 nan 8.280 nan 0.000 0.472 194 G N -0.436 108.342 108.800 -0.036 0.000 2.627 194 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 194 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 194 G C -1.479 173.381 174.900 -0.066 0.000 1.331 194 G CA -0.629 44.466 45.100 -0.008 0.000 0.891 194 G HN 0.478 nan 8.290 nan 0.000 0.539 195 V N 0.867 120.775 119.914 -0.010 0.000 2.667 195 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 195 V C 0.063 176.172 176.094 0.026 0.000 1.048 195 V CA -0.930 61.361 62.300 -0.014 0.000 0.928 195 V CB 1.671 33.497 31.823 0.004 0.000 1.004 195 V HN 0.748 nan 8.190 nan 0.000 0.444 196 L N 3.129 124.360 121.223 0.013 0.000 2.381 196 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 196 L C 0.414 177.314 176.870 0.050 0.000 0.988 196 L CA 0.020 54.889 54.840 0.049 0.000 0.824 196 L CB 1.577 43.663 42.059 0.046 0.000 1.263 196 L HN 0.812 nan 8.230 nan 0.000 0.410 197 G N 2.735 111.612 108.800 0.128 0.000 2.356 197 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 197 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 197 G C -0.713 174.299 174.900 0.186 0.000 1.145 197 G CA -0.208 45.034 45.100 0.236 0.000 0.850 197 G HN 0.302 nan 8.290 nan 0.000 0.487 198 V N 2.075 122.046 119.914 0.096 0.000 2.656 198 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 198 V C -0.233 175.963 176.094 0.169 0.000 1.051 198 V CA -0.931 61.416 62.300 0.077 0.000 0.893 198 V CB 1.856 33.651 31.823 -0.047 0.000 0.999 198 V HN 0.786 nan 8.190 nan 0.000 0.426 199 K N 2.328 122.838 120.400 0.184 0.000 2.435 199 K HA 0.919 5.239 4.320 -0.000 0.000 0.251 199 K C -0.933 175.757 176.600 0.149 0.000 0.954 199 K CA -0.713 55.678 56.287 0.174 0.000 0.820 199 K CB 2.918 35.653 32.500 0.392 0.000 1.292 199 K HN 0.846 nan 8.250 nan 0.000 0.436 200 A N 1.729 124.564 122.820 0.025 0.000 2.414 200 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 200 A C -1.902 175.769 177.584 0.145 0.000 1.054 200 A CA -0.614 51.497 52.037 0.123 0.000 0.724 200 A CB 0.845 19.849 19.000 0.008 0.000 1.267 200 A HN 0.599 nan 8.150 nan 0.000 0.418 201 Y N 1.797 122.138 120.300 0.067 0.000 2.346 201 Y HA 0.548 5.098 4.550 -0.000 0.000 0.332 201 Y C -0.281 175.677 175.900 0.097 0.000 0.985 201 Y CA -0.996 57.177 58.100 0.123 0.000 1.112 201 Y CB 1.776 40.301 38.460 0.109 0.000 1.170 201 Y HN 0.468 nan 8.280 nan 0.000 0.447 202 I N 4.487 125.184 120.570 0.212 0.000 2.436 202 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 202 I C -1.053 175.200 176.117 0.228 0.000 1.010 202 I CA -0.838 60.568 61.300 0.177 0.000 1.098 202 I CB 1.720 39.778 38.000 0.096 0.000 1.266 202 I HN 0.457 nan 8.210 nan 0.000 0.434 203 F N 7.532 127.522 119.950 0.066 0.000 2.334 203 F HA 0.516 5.043 4.527 -0.000 0.000 0.367 203 F C -0.307 175.512 175.800 0.032 0.000 1.115 203 F CA -0.332 57.699 58.000 0.052 0.000 1.116 203 F CB 0.668 39.701 39.000 0.056 0.000 1.230 203 F HN 0.342 nan 8.300 nan 0.000 0.484 204 L N 4.119 125.104 121.223 -0.396 0.000 2.714 204 L HA 0.577 4.917 4.340 -0.000 0.000 0.184 204 L C 1.557 178.082 176.870 -0.576 0.000 1.317 204 L CA -0.162 54.450 54.840 -0.380 0.000 2.279 204 L CB -1.129 40.823 42.059 -0.178 0.000 2.140 204 L HN 0.566 nan 8.230 nan 0.000 1.029 205 G N -1.117 107.469 108.800 -0.356 0.000 2.611 205 G HA2 0.370 4.330 3.960 -0.000 0.000 0.273 205 G HA3 0.370 4.330 3.960 -0.000 0.000 0.273 205 G C -0.549 174.178 174.900 -0.288 0.000 1.305 205 G CA 0.101 45.033 45.100 -0.280 0.000 1.010 205 G HN 0.496 nan 8.290 nan 0.000 0.509 206 E N -2.965 117.155 120.200 -0.134 0.000 1.740 206 E HA 0.202 4.552 4.350 -0.000 0.000 0.141 206 E C 0.008 176.601 176.600 -0.012 0.000 1.657 206 E CA -0.577 55.803 56.400 -0.034 0.000 1.018 206 E CB 0.454 30.172 29.700 0.030 0.000 1.903 206 E HN 0.364 nan 8.360 nan 0.000 0.626 207 V N 0.170 120.093 119.914 0.015 0.000 5.353 207 V HA -0.172 3.948 4.120 -0.000 0.000 0.169 207 V C 0.486 176.578 176.094 -0.004 0.000 0.732 207 V CA 2.049 64.355 62.300 0.010 0.000 0.585 207 V CB -3.027 28.802 31.823 0.010 0.000 0.222 207 V HN 0.514 nan 8.190 nan 0.000 0.391 208 I N 0.000 120.565 120.570 -0.009 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494