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 3pcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.379 121.950 120.570 0.001 0.000 2.474 2 I HA 0.262 4.432 4.170 -0.001 0.000 0.287 2 I C 0.224 176.342 176.117 0.001 0.000 1.048 2 I CA -0.052 61.248 61.300 0.001 0.000 1.383 2 I CB 0.379 38.380 38.000 0.002 0.000 1.412 2 I HN 0.271 nan 8.210 nan 0.000 0.531 3 E N 5.683 125.884 120.200 0.001 0.000 2.224 3 E HA 0.424 4.774 4.350 -0.001 0.000 0.265 3 E C -0.655 175.946 176.600 0.000 0.000 0.878 3 E CA -0.872 55.528 56.400 0.001 0.000 0.759 3 E CB 2.588 32.288 29.700 0.000 0.000 1.164 3 E HN 0.194 nan 8.360 nan 0.000 0.414 4 L N 1.421 122.644 121.223 0.001 0.000 2.569 4 L HA 0.403 4.742 4.340 -0.001 0.000 0.247 4 L C 0.415 177.285 176.870 0.000 0.000 1.135 4 L CA -0.690 54.150 54.840 0.001 0.000 0.812 4 L CB 0.203 42.263 42.059 0.001 0.000 1.431 4 L HN 0.471 nan 8.230 nan 0.000 0.499 5 L N 1.858 123.081 121.223 -0.000 0.000 2.456 5 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 5 L C -1.825 175.045 176.870 0.000 0.000 1.189 5 L CA -1.624 53.216 54.840 -0.000 0.000 0.846 5 L CB -0.047 42.012 42.059 -0.001 0.000 1.111 5 L HN 0.473 nan 8.230 nan 0.000 0.475 6 P HA 0.094 nan 4.420 nan 0.000 0.276 6 P C -0.567 176.733 177.300 0.001 0.000 1.230 6 P CA -0.452 62.648 63.100 -0.000 0.000 0.776 6 P CB 0.592 32.292 31.700 -0.001 0.000 0.888 7 E N 1.542 121.744 120.200 0.002 0.000 2.392 7 E HA 0.067 4.416 4.350 -0.001 0.000 0.264 7 E C -0.468 176.136 176.600 0.006 0.000 1.024 7 E CA -0.288 56.115 56.400 0.006 0.000 0.903 7 E CB 0.348 30.053 29.700 0.009 0.000 0.963 7 E HN 0.350 nan 8.360 nan 0.000 0.432 8 T N 6.254 120.813 114.554 0.008 0.000 2.905 8 T HA 0.069 4.419 4.350 -0.001 0.000 0.299 8 T C -2.173 172.535 174.700 0.013 0.000 1.024 8 T CA -0.822 61.282 62.100 0.008 0.000 1.151 8 T CB 0.270 69.142 68.868 0.007 0.000 0.987 8 T HN 0.418 nan 8.240 nan 0.000 0.535 9 P HA 0.232 nan 4.420 nan 0.000 0.271 9 P C -0.238 177.074 177.300 0.021 0.000 1.216 9 P CA -0.453 62.653 63.100 0.011 0.000 0.776 9 P CB 0.575 32.277 31.700 0.004 0.000 0.881 10 S N 2.155 117.873 115.700 0.029 0.000 2.603 10 S HA 0.251 4.720 4.470 -0.001 0.000 0.268 10 S C -0.480 174.142 174.600 0.036 0.000 1.317 10 S CA -0.347 57.884 58.200 0.052 0.000 1.012 10 S CB -0.014 63.231 63.200 0.075 0.000 0.926 10 S HN 0.330 nan 8.310 nan 0.000 0.539 11 Q N 1.176 121.005 119.800 0.048 0.000 2.421 11 Q HA 0.278 4.618 4.340 -0.001 0.000 0.280 11 Q C -0.434 175.595 176.000 0.049 0.000 1.085 11 Q CA -0.658 55.163 55.803 0.030 0.000 0.807 11 Q CB 1.566 30.313 28.738 0.014 0.000 1.405 11 Q HN 0.804 nan 8.270 nan 0.000 0.419 12 T N -0.081 114.491 114.554 0.030 0.000 2.906 12 T HA 0.154 4.503 4.350 -0.001 0.000 0.320 12 T C 1.129 175.848 174.700 0.032 0.000 1.088 12 T CA 0.813 62.935 62.100 0.037 0.000 1.120 12 T CB 0.501 69.371 68.868 0.002 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.550 13 A N 3.188 126.039 122.820 0.053 0.000 2.067 13 A HA 0.495 4.814 4.320 -0.001 0.000 0.217 13 A C 1.449 178.994 177.584 -0.065 0.000 1.156 13 A CA 1.002 53.030 52.037 -0.015 0.000 0.683 13 A CB -1.328 17.665 19.000 -0.010 0.000 0.808 13 A HN 1.983 nan 8.150 nan 0.000 0.455 14 G N -1.215 107.549 108.800 -0.059 0.000 2.795 14 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.664 14 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.664 14 G C -1.207 173.577 174.900 -0.193 0.000 1.381 14 G CA -0.182 44.845 45.100 -0.121 0.000 0.853 14 G HN 0.195 nan 8.290 nan 0.000 0.545 15 P HA -0.063 nan 4.420 nan 0.000 0.220 15 P C 0.700 177.750 177.300 -0.416 0.000 1.148 15 P CA 1.651 64.464 63.100 -0.478 0.000 0.803 15 P CB -0.011 31.209 31.700 -0.800 0.000 0.782 16 Y N -1.183 119.090 120.300 -0.046 0.000 2.571 16 Y HA 0.160 4.709 4.550 -0.001 0.000 0.275 16 Y C 2.259 178.100 175.900 -0.098 0.000 1.179 16 Y CA -1.045 57.037 58.100 -0.029 0.000 1.242 16 Y CB -1.198 37.244 38.460 -0.029 0.000 1.126 16 Y HN -0.232 nan 8.280 nan 0.000 0.524 17 V N 0.296 120.124 119.914 -0.144 0.000 2.439 17 V HA -0.388 3.732 4.120 -0.001 0.000 0.253 17 V C 1.856 177.748 176.094 -0.337 0.000 1.074 17 V CA 2.459 64.570 62.300 -0.315 0.000 1.076 17 V CB -0.262 31.297 31.823 -0.440 0.000 0.664 17 V HN 0.565 nan 8.190 nan 0.000 0.461 18 H N 0.238 119.315 119.070 0.012 0.000 2.387 18 H HA -0.148 4.407 4.556 -0.000 0.000 0.299 18 H C 2.275 177.604 175.328 0.001 0.000 1.099 18 H CA 2.221 58.300 56.048 0.051 0.000 1.315 18 H CB -0.390 29.506 29.762 0.223 0.000 1.380 18 H HN 0.653 nan 8.280 nan 0.000 0.513 19 I N -0.618 120.022 120.570 0.116 0.000 2.361 19 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 19 I C 2.205 178.310 176.117 -0.019 0.000 1.133 19 I CA 2.013 63.339 61.300 0.043 0.000 1.413 19 I CB -0.313 37.706 38.000 0.032 0.000 1.073 19 I HN 0.253 nan 8.210 nan 0.000 0.424 20 G N 1.149 109.908 108.800 -0.068 0.000 2.510 20 G HA2 0.174 4.133 3.960 -0.001 0.000 0.212 20 G HA3 0.174 4.133 3.960 -0.001 0.000 0.212 20 G C 1.496 176.318 174.900 -0.130 0.000 1.151 20 G CA 0.147 45.185 45.100 -0.103 0.000 0.817 20 G HN 0.405 nan 8.290 nan 0.000 0.534 21 L N -0.217 120.880 121.223 -0.209 0.000 2.858 21 L HA 0.494 4.833 4.340 -0.001 0.000 0.251 21 L C 0.907 177.791 176.870 0.024 0.000 1.149 21 L CA 0.223 54.934 54.840 -0.214 0.000 0.955 21 L CB 0.902 42.509 42.059 -0.753 0.000 1.289 21 L HN 0.221 nan 8.230 nan 0.000 0.542 22 A N -0.253 122.591 122.820 0.039 0.000 3.474 22 A HA 0.362 4.682 4.320 -0.001 0.000 0.251 22 A C 0.565 178.096 177.584 -0.088 0.000 1.062 22 A CA -0.345 51.713 52.037 0.035 0.000 0.945 22 A CB 0.083 19.352 19.000 0.448 0.000 1.296 22 A HN 0.052 nan 8.150 nan 0.000 0.592 23 L N 0.397 121.544 121.223 -0.127 0.000 1.997 23 L HA -0.284 4.055 4.340 -0.001 0.000 0.227 23 L C 2.408 179.201 176.870 -0.129 0.000 1.087 23 L CA 2.718 57.497 54.840 -0.101 0.000 0.797 23 L CB -0.704 41.305 42.059 -0.084 0.000 0.902 23 L HN 0.783 nan 8.230 nan 0.000 0.441 24 E N -1.029 119.025 120.200 -0.243 0.000 2.045 24 E HA -0.364 3.986 4.350 -0.001 0.000 0.212 24 E C 2.163 178.661 176.600 -0.170 0.000 1.039 24 E CA 1.716 57.976 56.400 -0.234 0.000 0.860 24 E CB -0.327 29.144 29.700 -0.382 0.000 0.776 24 E HN 0.517 nan 8.360 nan 0.000 0.467 25 A N 0.623 123.312 122.820 -0.219 0.000 1.986 25 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 25 A C 2.252 179.803 177.584 -0.056 0.000 1.171 25 A CA 1.929 53.831 52.037 -0.226 0.000 0.640 25 A CB -0.689 18.111 19.000 -0.333 0.000 0.811 25 A HN 0.401 nan 8.150 nan 0.000 0.451 26 A N -1.672 121.183 122.820 0.058 0.000 2.121 26 A HA 0.350 4.669 4.320 -0.001 0.000 0.218 26 A C 1.894 179.543 177.584 0.108 0.000 1.154 26 A CA 1.382 53.522 52.037 0.172 0.000 0.679 26 A CB -1.022 18.056 19.000 0.130 0.000 0.795 26 A HN 2.025 nan 8.150 nan 0.000 0.458 27 G N -0.831 107.993 108.800 0.039 0.000 2.182 27 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 27 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 27 G C -0.427 174.473 174.900 0.002 0.000 1.042 27 G CA 0.181 45.294 45.100 0.020 0.000 0.775 27 G HN 0.513 nan 8.290 nan 0.000 0.501 28 N N 0.267 118.958 118.700 -0.014 0.000 2.292 28 N HA 0.634 5.374 4.740 -0.001 0.000 0.303 28 N C -2.576 172.912 175.510 -0.036 0.000 1.140 28 N CA -1.662 51.376 53.050 -0.021 0.000 0.788 28 N CB 1.853 40.330 38.487 -0.016 0.000 1.361 28 N HN 0.018 nan 8.380 nan 0.000 0.489 29 P HA 0.020 nan 4.420 nan 0.000 0.265 29 P C -0.019 177.258 177.300 -0.039 0.000 1.193 29 P CA 0.106 63.187 63.100 -0.032 0.000 0.765 29 P CB 0.004 31.690 31.700 -0.023 0.000 0.823 30 T N 1.279 115.806 114.554 -0.045 0.000 2.897 30 T HA 0.550 4.900 4.350 -0.001 0.000 0.278 30 T C 0.453 175.139 174.700 -0.024 0.000 0.981 30 T CA -0.877 61.194 62.100 -0.048 0.000 0.973 30 T CB 1.253 70.079 68.868 -0.072 0.000 1.092 30 T HN 0.245 nan 8.240 nan 0.000 0.543 31 R N 0.071 120.563 120.500 -0.014 0.000 2.549 31 R HA 0.346 4.685 4.340 -0.001 0.000 0.259 31 R C 1.024 177.332 176.300 0.013 0.000 1.095 31 R CA -0.841 55.260 56.100 0.002 0.000 1.148 31 R CB 0.321 30.626 30.300 0.007 0.000 1.181 31 R HN 0.645 nan 8.270 nan 0.000 0.571 32 D N 1.081 121.493 120.400 0.019 0.000 2.106 32 D HA -0.162 4.477 4.640 -0.001 0.000 0.191 32 D C -0.074 176.253 176.300 0.045 0.000 0.997 32 D CA 1.756 55.772 54.000 0.028 0.000 0.834 32 D CB 0.286 41.102 40.800 0.026 0.000 0.956 32 D HN 0.379 nan 8.370 nan 0.000 0.448 33 Q N 0.720 120.555 119.800 0.058 0.000 2.327 33 Q HA 0.317 4.656 4.340 -0.001 0.000 0.270 33 Q C -0.622 175.445 176.000 0.110 0.000 1.022 33 Q CA -0.466 55.394 55.803 0.094 0.000 0.773 33 Q CB 2.386 31.189 28.738 0.108 0.000 1.251 33 Q HN 0.030 nan 8.270 nan 0.000 0.457 34 E N 2.366 122.649 120.200 0.139 0.000 2.277 34 E HA 0.473 4.822 4.350 -0.001 0.000 0.266 34 E C -0.457 176.306 176.600 0.270 0.000 0.901 34 E CA -0.859 55.636 56.400 0.159 0.000 0.782 34 E CB 2.347 32.105 29.700 0.097 0.000 1.228 34 E HN 0.529 nan 8.360 nan 0.000 0.424 35 I N 1.983 122.721 120.570 0.281 0.000 2.301 35 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 35 I C 0.193 176.609 176.117 0.498 0.000 1.046 35 I CA -0.321 61.178 61.300 0.331 0.000 1.282 35 I CB 0.679 38.784 38.000 0.176 0.000 1.409 35 I HN 0.252 nan 8.210 nan 0.000 0.484 36 W N 6.002 127.394 121.300 0.153 0.000 3.698 36 W HA 0.187 4.846 4.660 -0.001 0.000 0.348 36 W C 0.294 176.862 176.519 0.082 0.000 1.157 36 W CA -0.555 56.856 57.345 0.110 0.000 0.951 36 W CB 1.418 30.949 29.460 0.119 0.000 1.671 36 W HN 0.529 nan 8.180 nan 0.000 0.615 37 N N 1.883 120.184 118.700 -0.666 0.000 2.413 37 N HA -0.007 4.732 4.740 -0.001 0.000 0.207 37 N C -0.302 175.189 175.510 -0.032 0.000 1.206 37 N CA 0.195 52.970 53.050 -0.459 0.000 0.832 37 N CB -0.178 37.905 38.487 -0.674 0.000 1.037 37 N HN 0.226 nan 8.380 nan 0.000 0.467 38 R N 0.365 120.918 120.500 0.088 0.000 2.477 38 R HA 0.303 4.643 4.340 -0.001 0.000 0.285 38 R C 0.169 176.522 176.300 0.089 0.000 1.415 38 R CA -0.416 55.783 56.100 0.166 0.000 1.446 38 R CB 0.132 30.538 30.300 0.176 0.000 1.110 38 R HN -0.021 nan 8.270 nan 0.000 0.590 39 L N 1.325 122.574 121.223 0.043 0.000 2.109 39 L HA 0.208 4.548 4.340 -0.001 0.000 0.207 39 L C 0.914 177.746 176.870 -0.063 0.000 1.086 39 L CA 1.274 56.058 54.840 -0.092 0.000 0.760 39 L CB -0.210 41.752 42.059 -0.162 0.000 0.910 39 L HN 0.472 nan 8.230 nan 0.000 0.437 40 A N -0.611 122.290 122.820 0.134 0.000 2.330 40 A HA 0.513 4.832 4.320 -0.001 0.000 0.327 40 A C -0.112 177.592 177.584 0.200 0.000 1.155 40 A CA -0.603 51.571 52.037 0.228 0.000 0.803 40 A CB 0.557 19.673 19.000 0.193 0.000 1.208 40 A HN 0.046 nan 8.150 nan 0.000 0.477 41 K N 2.638 123.151 120.400 0.188 0.000 2.174 41 K HA 0.285 4.605 4.320 -0.001 0.000 0.275 41 K C -1.859 174.874 176.600 0.222 0.000 1.015 41 K CA -1.789 54.590 56.287 0.152 0.000 0.933 41 K CB 1.194 33.754 32.500 0.099 0.000 1.025 41 K HN 0.308 nan 8.250 nan 0.000 0.463 42 P HA -0.277 nan 4.420 nan 0.000 0.220 42 P C 0.338 177.629 177.300 -0.016 0.000 1.155 42 P CA 1.583 64.687 63.100 0.007 0.000 0.880 42 P CB 0.098 31.783 31.700 -0.026 0.000 0.790 43 D N -1.720 118.714 120.400 0.057 0.000 2.344 43 D HA 0.077 4.716 4.640 -0.001 0.000 0.242 43 D C 0.121 176.489 176.300 0.114 0.000 1.159 43 D CA -0.155 53.877 54.000 0.053 0.000 0.859 43 D CB -0.164 40.656 40.800 0.033 0.000 0.925 43 D HN 0.039 nan 8.370 nan 0.000 0.510 44 A N 2.030 124.991 122.820 0.234 0.000 2.331 44 A HA 0.468 4.787 4.320 -0.001 0.000 0.283 44 A C -2.321 175.372 177.584 0.181 0.000 1.142 44 A CA -1.368 50.779 52.037 0.183 0.000 0.812 44 A CB 0.527 19.633 19.000 0.178 0.000 1.074 44 A HN 0.086 nan 8.150 nan 0.000 0.497 45 P HA 0.448 nan 4.420 nan 0.000 0.271 45 P C 0.420 177.646 177.300 -0.124 0.000 1.216 45 P CA 1.050 64.136 63.100 -0.023 0.000 0.776 45 P CB 0.884 32.543 31.700 -0.069 0.000 0.881 46 G N 1.477 110.227 108.800 -0.082 0.000 2.381 46 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.672 46 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.672 46 G C -1.347 173.521 174.900 -0.054 0.000 1.324 46 G CA -0.840 44.170 45.100 -0.150 0.000 0.975 46 G HN 0.643 nan 8.290 nan 0.000 0.593 47 E N 0.503 120.649 120.200 -0.090 0.000 2.070 47 E HA 0.261 4.611 4.350 -0.001 0.000 0.282 47 E C 0.188 176.781 176.600 -0.011 0.000 1.104 47 E CA -0.526 55.868 56.400 -0.010 0.000 0.876 47 E CB -0.013 29.662 29.700 -0.041 0.000 1.055 47 E HN 0.482 nan 8.360 nan 0.000 0.401 48 H N 5.770 124.833 119.070 -0.011 0.000 2.975 48 H HA 0.133 4.688 4.556 -0.001 0.000 0.303 48 H C 0.405 175.766 175.328 0.055 0.000 1.023 48 H CA 0.245 56.312 56.048 0.031 0.000 1.473 48 H CB 0.263 30.052 29.762 0.043 0.000 1.498 48 H HN 0.492 nan 8.280 nan 0.000 0.549 49 I N 1.072 121.735 120.570 0.155 0.000 2.934 49 I HA 0.418 4.587 4.170 -0.001 0.000 0.306 49 I C -1.412 174.814 176.117 0.181 0.000 1.110 49 I CA -1.405 60.000 61.300 0.176 0.000 1.019 49 I CB 2.495 40.648 38.000 0.255 0.000 1.227 49 I HN 0.262 nan 8.210 nan 0.000 0.434 50 L N 5.271 126.589 121.223 0.158 0.000 2.313 50 L HA 0.635 4.975 4.340 -0.001 0.000 0.283 50 L C -1.468 175.468 176.870 0.109 0.000 1.013 50 L CA -0.250 54.640 54.840 0.083 0.000 0.816 50 L CB 1.456 43.558 42.059 0.071 0.000 1.236 50 L HN 0.632 nan 8.230 nan 0.000 0.419 51 L N 6.420 127.688 121.223 0.076 0.000 2.325 51 L HA 0.692 5.031 4.340 -0.001 0.000 0.278 51 L C -0.703 176.092 176.870 -0.126 0.000 1.023 51 L CA -0.910 54.004 54.840 0.124 0.000 0.811 51 L CB 1.724 43.950 42.059 0.278 0.000 1.249 51 L HN 0.596 nan 8.230 nan 0.000 0.431 52 L N 0.503 121.517 121.223 -0.348 0.000 2.568 52 L HA 1.059 5.399 4.340 -0.001 0.000 0.257 52 L C -0.650 175.637 176.870 -0.972 0.000 1.024 52 L CA -0.390 53.993 54.840 -0.761 0.000 0.854 52 L CB 1.245 43.074 42.059 -0.383 0.000 1.460 52 L HN 0.680 nan 8.230 nan 0.000 0.409 53 G N 0.553 108.589 108.800 -1.273 0.000 2.328 53 G HA2 0.453 4.413 3.960 -0.001 0.000 0.295 53 G HA3 0.453 4.413 3.960 -0.001 0.000 0.295 53 G C -2.144 172.395 174.900 -0.602 0.000 1.413 53 G CA -0.628 44.020 45.100 -0.754 0.000 0.817 53 G HN 0.797 nan 8.290 nan 0.000 0.546 54 Q N -1.231 118.476 119.800 -0.155 0.000 2.399 54 Q HA 0.709 5.049 4.340 -0.001 0.000 0.276 54 Q C -0.985 175.007 176.000 -0.012 0.000 1.098 54 Q CA -1.023 54.717 55.803 -0.104 0.000 0.827 54 Q CB 3.170 31.771 28.738 -0.229 0.000 1.386 54 Q HN 0.417 nan 8.270 nan 0.000 0.443 55 V N 1.870 121.716 119.914 -0.114 0.000 2.448 55 V HA 0.428 4.547 4.120 -0.001 0.000 0.295 55 V C -1.319 174.619 176.094 -0.260 0.000 1.025 55 V CA -0.748 61.537 62.300 -0.025 0.000 0.859 55 V CB 0.666 32.559 31.823 0.116 0.000 0.988 55 V HN 0.619 nan 8.190 nan 0.000 0.431 56 Y N 2.377 122.727 120.300 0.082 0.000 2.446 56 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 56 Y C 0.386 176.320 175.900 0.056 0.000 1.055 56 Y CA -0.994 57.143 58.100 0.062 0.000 1.101 56 Y CB 1.537 40.010 38.460 0.023 0.000 1.221 56 Y HN 0.825 nan 8.280 nan 0.000 0.460 57 D N -0.369 120.150 120.400 0.199 0.000 2.506 57 D HA 0.233 4.872 4.640 -0.001 0.000 0.272 57 D C 1.353 177.706 176.300 0.087 0.000 1.214 57 D CA -0.553 53.520 54.000 0.122 0.000 1.067 57 D CB 0.344 41.209 40.800 0.107 0.000 1.117 57 D HN 0.643 nan 8.370 nan 0.000 0.578 58 G N -1.181 107.647 108.800 0.048 0.000 2.625 58 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.214 58 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.214 58 G C 0.826 175.707 174.900 -0.032 0.000 1.132 58 G CA 0.137 45.246 45.100 0.014 0.000 0.782 58 G HN 0.451 nan 8.290 nan 0.000 0.538 59 N N 0.121 118.777 118.700 -0.074 0.000 2.236 59 N HA 0.119 4.859 4.740 -0.001 0.000 0.196 59 N C 1.558 176.822 175.510 -0.411 0.000 1.114 59 N CA 0.765 53.683 53.050 -0.219 0.000 0.859 59 N CB 0.717 39.078 38.487 -0.211 0.000 0.982 59 N HN 0.341 nan 8.380 nan 0.000 0.493 60 G N 0.808 109.478 108.800 -0.216 0.000 2.132 60 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.234 60 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.234 60 G C -0.401 174.527 174.900 0.046 0.000 0.989 60 G CA -0.059 44.976 45.100 -0.108 0.000 0.676 60 G HN 0.529 nan 8.290 nan 0.000 0.522 61 H N -0.878 118.316 119.070 0.207 0.000 2.483 61 H HA 0.634 5.189 4.556 -0.001 0.000 0.338 61 H C 0.906 176.307 175.328 0.123 0.000 1.152 61 H CA -1.018 55.129 56.048 0.166 0.000 1.264 61 H CB 1.236 31.052 29.762 0.090 0.000 1.510 61 H HN 0.160 nan 8.280 nan 0.000 0.530 62 L N 2.187 123.508 121.223 0.163 0.000 2.426 62 L HA 0.083 4.423 4.340 -0.001 0.000 0.271 62 L C -0.382 176.503 176.870 0.025 0.000 1.169 62 L CA -0.437 54.364 54.840 -0.065 0.000 0.836 62 L CB 0.636 42.654 42.059 -0.069 0.000 1.112 62 L HN 0.371 nan 8.230 nan 0.000 0.465 63 V N 4.757 124.670 119.914 -0.002 0.000 2.318 63 V HA 0.238 4.358 4.120 -0.001 0.000 0.271 63 V C 0.871 177.027 176.094 0.104 0.000 1.030 63 V CA -0.354 61.984 62.300 0.064 0.000 0.844 63 V CB 0.851 32.714 31.823 0.068 0.000 1.015 63 V HN 0.719 nan 8.190 nan 0.000 0.460 64 R N 2.052 122.637 120.500 0.142 0.000 2.317 64 R HA 0.096 4.435 4.340 -0.001 0.000 0.208 64 R C 0.217 176.744 176.300 0.378 0.000 0.914 64 R CA 0.341 56.581 56.100 0.232 0.000 1.060 64 R CB 0.243 30.678 30.300 0.225 0.000 1.015 64 R HN 0.857 nan 8.270 nan 0.000 0.498 65 D N -0.556 120.030 120.400 0.310 0.000 2.571 65 D HA -0.018 4.622 4.640 -0.001 0.000 0.239 65 D C -0.043 176.466 176.300 0.349 0.000 1.267 65 D CA -0.413 53.838 54.000 0.420 0.000 0.823 65 D CB 0.144 41.071 40.800 0.212 0.000 1.056 65 D HN -0.064 nan 8.370 nan 0.000 0.494 66 S N -0.197 115.692 115.700 0.316 0.000 2.592 66 S HA 0.550 5.019 4.470 -0.001 0.000 0.271 66 S C -0.360 174.456 174.600 0.361 0.000 1.326 66 S CA -0.862 57.496 58.200 0.264 0.000 1.024 66 S CB 0.898 64.204 63.200 0.177 0.000 0.921 66 S HN 0.247 nan 8.310 nan 0.000 0.527 67 F N 1.977 122.010 119.950 0.139 0.000 2.540 67 F HA 0.756 5.283 4.527 -0.001 0.000 0.317 67 F C -1.927 173.939 175.800 0.109 0.000 1.104 67 F CA -1.278 56.793 58.000 0.118 0.000 0.913 67 F CB 1.196 40.217 39.000 0.034 0.000 1.170 67 F HN 0.546 nan 8.300 nan 0.000 0.450 68 L N 4.558 125.340 121.223 -0.734 0.000 2.388 68 L HA 0.568 4.908 4.340 -0.001 0.000 0.264 68 L C -1.021 175.346 176.870 -0.839 0.000 0.998 68 L CA -0.641 53.823 54.840 -0.626 0.000 0.817 68 L CB 2.290 43.967 42.059 -0.636 0.000 1.338 68 L HN 0.563 nan 8.230 nan 0.000 0.414 69 E N 1.294 121.215 120.200 -0.465 0.000 2.248 69 E HA 0.718 5.068 4.350 -0.001 0.000 0.267 69 E C -1.285 175.178 176.600 -0.227 0.000 0.877 69 E CA -0.872 55.300 56.400 -0.379 0.000 0.759 69 E CB 3.122 32.791 29.700 -0.052 0.000 1.182 69 E HN 0.432 nan 8.360 nan 0.000 0.418 70 V N -0.334 119.387 119.914 -0.321 0.000 2.823 70 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 70 V C -1.142 175.058 176.094 0.177 0.000 1.072 70 V CA -0.816 61.432 62.300 -0.086 0.000 0.937 70 V CB 2.193 33.914 31.823 -0.169 0.000 1.013 70 V HN 0.836 nan 8.190 nan 0.000 0.430 71 W N 5.629 126.979 121.300 0.083 0.000 2.968 71 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 71 W C -1.392 175.279 176.519 0.253 0.000 1.060 71 W CA -0.471 57.015 57.345 0.236 0.000 1.240 71 W CB 2.049 31.672 29.460 0.272 0.000 1.370 71 W HN 1.032 nan 8.180 nan 0.000 0.459 72 Q N 3.864 123.623 119.800 -0.068 0.000 2.462 72 Q HA 0.777 5.116 4.340 -0.001 0.000 0.285 72 Q C -1.419 174.246 176.000 -0.558 0.000 1.035 72 Q CA -0.939 54.730 55.803 -0.222 0.000 0.799 72 Q CB 2.098 30.777 28.738 -0.097 0.000 1.452 72 Q HN 0.375 nan 8.270 nan 0.000 0.404 73 A N 1.436 123.711 122.820 -0.909 0.000 2.332 73 A HA 0.438 4.757 4.320 -0.001 0.000 0.258 73 A C -0.288 177.002 177.584 -0.490 0.000 1.087 73 A CA -0.004 51.437 52.037 -0.993 0.000 0.802 73 A CB 0.076 18.498 19.000 -0.963 0.000 1.042 73 A HN 0.883 nan 8.150 nan 0.000 0.489 74 D N 0.430 120.547 120.400 -0.472 0.000 2.414 74 D HA 0.356 4.996 4.640 -0.001 0.000 0.259 74 D C 1.169 177.105 176.300 -0.606 0.000 1.269 74 D CA 0.194 53.679 54.000 -0.858 0.000 1.028 74 D CB 0.168 40.543 40.800 -0.709 0.000 1.093 74 D HN 0.459 nan 8.370 nan 0.000 0.545 75 A N -0.339 122.130 122.820 -0.586 0.000 2.024 75 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 75 A C 1.736 179.151 177.584 -0.282 0.000 1.164 75 A CA 1.288 53.092 52.037 -0.388 0.000 0.643 75 A CB -0.780 18.016 19.000 -0.340 0.000 0.806 75 A HN 0.528 nan 8.150 nan 0.000 0.451 76 N N -0.856 117.684 118.700 -0.267 0.000 2.467 76 N HA 0.112 4.852 4.740 -0.001 0.000 0.184 76 N C 1.072 176.470 175.510 -0.188 0.000 1.106 76 N CA 1.077 54.013 53.050 -0.190 0.000 0.892 76 N CB 0.141 38.537 38.487 -0.152 0.000 0.969 76 N HN 0.645 nan 8.380 nan 0.000 0.454 77 G N 0.874 109.520 108.800 -0.257 0.000 2.171 77 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.238 77 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.238 77 G C -0.238 174.496 174.900 -0.277 0.000 1.039 77 G CA -0.016 44.921 45.100 -0.271 0.000 0.759 77 G HN 0.420 nan 8.290 nan 0.000 0.501 78 E N -0.500 119.521 120.200 -0.298 0.000 2.199 78 E HA 0.586 4.935 4.350 -0.001 0.000 0.269 78 E C -0.743 175.690 176.600 -0.278 0.000 0.899 78 E CA -1.088 55.187 56.400 -0.208 0.000 0.772 78 E CB 0.996 30.633 29.700 -0.105 0.000 1.155 78 E HN 0.185 nan 8.360 nan 0.000 0.408 79 Y N 2.492 122.729 120.300 -0.104 0.000 2.404 79 Y HA 0.117 4.667 4.550 -0.000 0.000 0.344 79 Y C 0.126 176.006 175.900 -0.034 0.000 0.995 79 Y CA -0.344 57.644 58.100 -0.186 0.000 1.201 79 Y CB 1.042 39.397 38.460 -0.175 0.000 1.151 79 Y HN 0.273 nan 8.280 nan 0.000 0.517 80 Q N 4.151 124.017 119.800 0.110 0.000 2.465 80 Q HA 0.086 4.426 4.340 -0.001 0.000 0.237 80 Q C 0.237 176.414 176.000 0.296 0.000 1.051 80 Q CA -0.244 55.667 55.803 0.181 0.000 0.874 80 Q CB 0.925 29.773 28.738 0.183 0.000 1.207 80 Q HN 0.817 nan 8.270 nan 0.000 0.508 81 D N 0.438 121.059 120.400 0.368 0.000 2.289 81 D HA -0.052 4.588 4.640 -0.001 0.000 0.207 81 D C 0.326 176.798 176.300 0.287 0.000 0.966 81 D CA 0.081 54.352 54.000 0.452 0.000 0.868 81 D CB 0.227 41.263 40.800 0.392 0.000 0.943 81 D HN 0.286 nan 8.370 nan 0.000 0.514 82 A N 0.792 123.736 122.820 0.206 0.000 2.797 82 A HA 0.148 4.468 4.320 -0.001 0.000 0.296 82 A C -0.706 176.975 177.584 0.162 0.000 1.580 82 A CA -0.480 51.650 52.037 0.154 0.000 1.277 82 A CB -1.342 17.721 19.000 0.104 0.000 1.101 82 A HN 0.274 nan 8.150 nan 0.000 0.562 83 Y N 3.243 123.596 120.300 0.089 0.000 2.544 83 Y HA 0.265 4.814 4.550 -0.000 0.000 0.330 83 Y C 0.255 176.197 175.900 0.070 0.000 1.136 83 Y CA 0.999 59.153 58.100 0.090 0.000 1.417 83 Y CB 0.286 38.801 38.460 0.091 0.000 1.229 83 Y HN 0.712 nan 8.280 nan 0.000 0.532 84 N N 5.151 123.603 118.700 -0.415 0.000 2.521 84 N HA 0.123 4.863 4.740 -0.001 0.000 0.269 84 N C -0.269 175.045 175.510 -0.327 0.000 1.079 84 N CA -0.533 52.390 53.050 -0.212 0.000 0.980 84 N CB 1.146 39.592 38.487 -0.068 0.000 1.667 84 N HN 0.770 nan 8.380 nan 0.000 0.498 85 L N 1.700 122.829 121.223 -0.158 0.000 2.353 85 L HA -0.004 4.336 4.340 -0.001 0.000 0.220 85 L C 1.434 178.272 176.870 -0.054 0.000 1.133 85 L CA 1.059 55.849 54.840 -0.084 0.000 0.798 85 L CB 0.025 42.105 42.059 0.036 0.000 0.922 85 L HN 0.594 nan 8.230 nan 0.000 0.445 86 E N -0.373 119.800 120.200 -0.046 0.000 2.435 86 E HA -0.004 4.346 4.350 -0.001 0.000 0.195 86 E C 0.125 176.710 176.600 -0.024 0.000 1.029 86 E CA -0.186 56.202 56.400 -0.020 0.000 0.865 86 E CB 0.209 29.906 29.700 -0.005 0.000 0.833 86 E HN 0.492 nan 8.360 nan 0.000 0.510 87 N N 0.344 119.009 118.700 -0.058 0.000 2.503 87 N HA 0.064 4.804 4.740 -0.001 0.000 0.267 87 N C 0.512 176.020 175.510 -0.003 0.000 1.214 87 N CA 0.187 53.219 53.050 -0.031 0.000 0.959 87 N CB 1.129 39.585 38.487 -0.051 0.000 1.142 87 N HN -0.028 nan 8.380 nan 0.000 0.455 88 A N 0.814 123.663 122.820 0.048 0.000 1.968 88 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 88 A C 0.316 177.996 177.584 0.161 0.000 1.169 88 A CA 1.004 53.096 52.037 0.092 0.000 0.638 88 A CB -0.207 18.851 19.000 0.097 0.000 0.812 88 A HN 0.579 nan 8.150 nan 0.000 0.446 89 F N 0.139 120.070 119.950 -0.030 0.000 2.547 89 F HA 0.524 5.051 4.527 -0.001 0.000 0.316 89 F C -1.382 174.392 175.800 -0.044 0.000 1.121 89 F CA -1.419 56.555 58.000 -0.043 0.000 0.911 89 F CB 1.505 40.465 39.000 -0.067 0.000 1.179 89 F HN -0.035 nan 8.300 nan 0.000 0.443 90 N N 3.561 121.703 118.700 -0.930 0.000 2.354 90 N HA 0.167 4.907 4.740 -0.001 0.000 0.287 90 N C -0.073 174.826 175.510 -1.018 0.000 1.016 90 N CA -0.343 52.314 53.050 -0.654 0.000 0.871 90 N CB 2.173 40.434 38.487 -0.376 0.000 1.299 90 N HN 0.580 nan 8.380 nan 0.000 0.482 91 S N 0.924 116.338 115.700 -0.477 0.000 2.474 91 S HA 0.028 4.498 4.470 -0.001 0.000 0.235 91 S C 0.235 174.937 174.600 0.170 0.000 0.997 91 S CA 0.708 58.755 58.200 -0.254 0.000 0.949 91 S CB -0.077 62.933 63.200 -0.316 0.000 0.766 91 S HN 0.521 nan 8.310 nan 0.000 0.517 92 F N 0.400 120.509 119.950 0.265 0.000 2.480 92 F HA 0.681 5.208 4.527 -0.001 0.000 0.329 92 F C 0.237 176.164 175.800 0.212 0.000 1.091 92 F CA -0.359 57.865 58.000 0.373 0.000 0.972 92 F CB 1.446 40.700 39.000 0.424 0.000 1.150 92 F HN -0.005 nan 8.300 nan 0.000 0.467 93 G N 4.294 112.644 108.800 -0.751 0.000 2.649 93 G HA2 0.643 4.603 3.960 -0.001 0.000 0.290 93 G HA3 0.643 4.603 3.960 -0.001 0.000 0.290 93 G C -1.970 172.401 174.900 -0.881 0.000 1.426 93 G CA -1.118 43.627 45.100 -0.592 0.000 0.794 93 G HN 0.663 nan 8.290 nan 0.000 0.483 94 R N -0.693 119.455 120.500 -0.587 0.000 2.725 94 R HA 0.806 5.146 4.340 -0.001 0.000 0.277 94 R C -1.258 174.490 176.300 -0.920 0.000 0.987 94 R CA -0.730 55.011 56.100 -0.597 0.000 0.901 94 R CB 2.419 32.655 30.300 -0.108 0.000 1.207 94 R HN 0.628 nan 8.270 nan 0.000 0.463 95 T N -0.284 113.745 114.554 -0.876 0.000 2.762 95 T HA 0.809 5.159 4.350 -0.001 0.000 0.301 95 T C -1.844 172.686 174.700 -0.284 0.000 1.299 95 T CA -0.357 61.241 62.100 -0.837 0.000 1.005 95 T CB 1.958 70.530 68.868 -0.493 0.000 1.377 95 T HN 0.747 nan 8.240 nan 0.000 0.504 96 A N 1.035 123.905 122.820 0.083 0.000 2.612 96 A HA 0.775 5.095 4.320 -0.001 0.000 0.293 96 A C -0.344 177.439 177.584 0.332 0.000 1.075 96 A CA -0.479 51.765 52.037 0.345 0.000 0.680 96 A CB 1.158 20.574 19.000 0.693 0.000 1.279 96 A HN 1.109 nan 8.150 nan 0.000 0.411 97 T N -0.219 114.533 114.554 0.330 0.000 2.875 97 T HA 0.593 4.942 4.350 -0.001 0.000 0.284 97 T C 0.460 175.224 174.700 0.106 0.000 0.995 97 T CA 0.219 62.476 62.100 0.262 0.000 1.060 97 T CB 0.785 69.821 68.868 0.280 0.000 0.967 97 T HN 1.487 nan 8.240 nan 0.000 0.476 98 T N 0.773 115.337 114.554 0.017 0.000 2.930 98 T HA 0.185 4.534 4.350 -0.001 0.000 0.306 98 T C 0.594 175.290 174.700 -0.006 0.000 1.045 98 T CA -0.674 61.339 62.100 -0.145 0.000 1.134 98 T CB -0.104 68.726 68.868 -0.063 0.000 0.961 98 T HN 0.427 nan 8.240 nan 0.000 0.545 99 F N 1.061 121.030 119.950 0.030 0.000 2.641 99 F HA 0.088 4.615 4.527 -0.001 0.000 0.298 99 F C 1.542 177.359 175.800 0.029 0.000 1.146 99 F CA -0.576 57.443 58.000 0.030 0.000 1.464 99 F CB -0.969 38.043 39.000 0.020 0.000 1.101 99 F HN 0.630 nan 8.300 nan 0.000 0.585 100 D N 0.492 120.972 120.400 0.133 0.000 2.714 100 D HA 0.171 4.811 4.640 -0.001 0.000 0.259 100 D C 2.184 178.524 176.300 0.066 0.000 1.242 100 D CA 0.425 54.477 54.000 0.086 0.000 1.106 100 D CB -0.840 39.991 40.800 0.051 0.000 0.931 100 D HN 0.024 nan 8.370 nan 0.000 0.231 101 A N 0.016 122.860 122.820 0.040 0.000 1.997 101 A HA 0.109 4.429 4.320 -0.001 0.000 0.221 101 A C 1.794 179.391 177.584 0.022 0.000 1.172 101 A CA 2.661 54.715 52.037 0.027 0.000 0.645 101 A CB -1.403 17.605 19.000 0.014 0.000 0.813 101 A HN 1.096 nan 8.150 nan 0.000 0.454 102 G N -0.824 107.996 108.800 0.033 0.000 2.326 102 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.286 102 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.286 102 G C -0.271 174.642 174.900 0.021 0.000 1.096 102 G CA 0.559 45.686 45.100 0.044 0.000 1.003 102 G HN 0.976 nan 8.290 nan 0.000 0.503 103 E N -0.003 120.205 120.200 0.014 0.000 2.293 103 E HA 0.678 5.027 4.350 -0.001 0.000 0.270 103 E C 0.585 177.197 176.600 0.020 0.000 0.879 103 E CA -1.456 54.908 56.400 -0.062 0.000 0.756 103 E CB 1.515 31.148 29.700 -0.111 0.000 1.208 103 E HN 0.471 nan 8.360 nan 0.000 0.428 104 W N 2.351 123.656 121.300 0.009 0.000 2.576 104 W HA 0.731 5.391 4.660 -0.000 0.000 0.360 104 W C -1.002 175.499 176.519 -0.030 0.000 1.109 104 W CA -0.834 56.507 57.345 -0.008 0.000 1.237 104 W CB 0.752 30.200 29.460 -0.020 0.000 1.369 104 W HN 0.584 nan 8.180 nan 0.000 0.609 105 T N -0.448 114.270 114.554 0.273 0.000 2.894 105 T HA 0.679 5.029 4.350 -0.001 0.000 0.309 105 T C -1.815 172.917 174.700 0.052 0.000 1.208 105 T CA -0.772 61.360 62.100 0.052 0.000 1.016 105 T CB 2.246 71.071 68.868 -0.071 0.000 1.192 105 T HN 0.545 nan 8.240 nan 0.000 0.491 106 L N 1.421 122.583 121.223 -0.101 0.000 2.445 106 L HA 0.574 4.913 4.340 -0.001 0.000 0.262 106 L C -1.415 175.247 176.870 -0.347 0.000 0.974 106 L CA -0.486 54.263 54.840 -0.152 0.000 0.822 106 L CB 2.176 44.274 42.059 0.064 0.000 1.339 106 L HN 0.868 nan 8.230 nan 0.000 0.409 107 H N 2.869 121.982 119.070 0.072 0.000 2.638 107 H HA 0.593 5.148 4.556 -0.001 0.000 0.317 107 H C -0.669 174.716 175.328 0.095 0.000 1.006 107 H CA -0.253 55.854 56.048 0.098 0.000 1.222 107 H CB 1.893 31.715 29.762 0.100 0.000 1.419 107 H HN 0.628 nan 8.280 nan 0.000 0.489 108 T N 1.536 116.193 114.554 0.171 0.000 2.618 108 T HA 0.477 4.827 4.350 -0.001 0.000 0.293 108 T C -0.997 173.717 174.700 0.023 0.000 1.093 108 T CA -0.476 61.709 62.100 0.142 0.000 1.061 108 T CB 1.239 70.192 68.868 0.140 0.000 1.498 108 T HN 0.360 nan 8.240 nan 0.000 0.494 109 V N 0.413 120.302 119.914 -0.041 0.000 2.864 109 V HA 0.750 4.870 4.120 -0.001 0.000 0.314 109 V C -0.316 175.661 176.094 -0.194 0.000 1.073 109 V CA -1.053 61.104 62.300 -0.239 0.000 0.956 109 V CB 1.515 33.057 31.823 -0.467 0.000 1.023 109 V HN 0.937 nan 8.190 nan 0.000 0.435 110 K N 4.785 125.039 120.400 -0.244 0.000 2.416 110 K HA 0.352 4.672 4.320 -0.001 0.000 0.283 110 K C -2.262 174.141 176.600 -0.329 0.000 1.037 110 K CA -1.406 54.672 56.287 -0.348 0.000 0.995 110 K CB 0.653 32.869 32.500 -0.473 0.000 0.938 110 K HN 0.711 nan 8.250 nan 0.000 0.475 111 P HA 0.052 nan 4.420 nan 0.000 0.271 111 P C -0.259 176.868 177.300 -0.289 0.000 1.218 111 P CA -0.304 62.614 63.100 -0.303 0.000 0.780 111 P CB 1.027 32.560 31.700 -0.277 0.000 0.901 112 G N 1.326 109.943 108.800 -0.305 0.000 2.477 112 G HA2 0.385 4.345 3.960 -0.001 0.000 0.304 112 G HA3 0.385 4.345 3.960 -0.001 0.000 0.304 112 G C -0.425 174.355 174.900 -0.200 0.000 1.175 112 G CA -0.655 44.308 45.100 -0.229 0.000 0.907 112 G HN 0.359 nan 8.290 nan 0.000 0.509 113 V N 0.208 120.048 119.914 -0.123 0.000 2.673 113 V HA 0.271 4.390 4.120 -0.001 0.000 0.303 113 V C 0.728 176.783 176.094 -0.066 0.000 1.046 113 V CA -0.017 62.245 62.300 -0.064 0.000 1.126 113 V CB 0.800 32.608 31.823 -0.024 0.000 0.934 113 V HN 0.702 nan 8.190 nan 0.000 0.487 114 V N 2.642 122.547 119.914 -0.015 0.000 2.769 114 V HA 0.697 4.816 4.120 -0.001 0.000 0.312 114 V C -0.315 175.818 176.094 0.064 0.000 1.061 114 V CA -1.156 61.159 62.300 0.025 0.000 0.931 114 V CB 2.100 33.965 31.823 0.071 0.000 1.010 114 V HN 0.707 nan 8.190 nan 0.000 0.433 115 N N 3.320 122.050 118.700 0.051 0.000 2.509 115 N HA 0.351 5.091 4.740 -0.001 0.000 0.287 115 N C -0.105 175.432 175.510 0.045 0.000 1.121 115 N CA -0.293 52.782 53.050 0.041 0.000 0.977 115 N CB 1.199 39.701 38.487 0.026 0.000 1.167 115 N HN 1.051 nan 8.380 nan 0.000 0.476 116 N N -0.071 118.644 118.700 0.026 0.000 2.322 116 N HA 0.166 4.906 4.740 -0.001 0.000 0.270 116 N C 0.820 176.333 175.510 0.004 0.000 1.286 116 N CA -0.170 52.884 53.050 0.006 0.000 0.948 116 N CB -0.080 38.397 38.487 -0.016 0.000 1.164 116 N HN 0.409 nan 8.380 nan 0.000 0.551 117 A N -0.380 122.436 122.820 -0.007 0.000 1.940 117 A HA -0.021 4.299 4.320 -0.001 0.000 0.219 117 A C 1.962 179.546 177.584 0.000 0.000 1.176 117 A CA 2.255 54.290 52.037 -0.003 0.000 0.631 117 A CB -1.442 17.552 19.000 -0.010 0.000 0.814 117 A HN 0.920 nan 8.150 nan 0.000 0.446 118 A N -1.810 121.009 122.820 -0.002 0.000 2.259 118 A HA 0.425 4.745 4.320 -0.001 0.000 0.208 118 A C 1.696 179.282 177.584 0.003 0.000 1.201 118 A CA 1.096 53.133 52.037 0.000 0.000 0.824 118 A CB -1.113 17.886 19.000 -0.002 0.000 0.838 118 A HN 1.939 nan 8.150 nan 0.000 0.485 119 G N -1.523 107.281 108.800 0.006 0.000 2.143 119 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.249 119 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.249 119 G C 0.108 175.013 174.900 0.008 0.000 0.981 119 G CA 0.204 45.309 45.100 0.008 0.000 0.665 119 G HN 0.860 nan 8.290 nan 0.000 0.528 120 V N 2.392 122.311 119.914 0.008 0.000 2.439 120 V HA 0.505 4.624 4.120 -0.001 0.000 0.282 120 V C -1.295 174.810 176.094 0.018 0.000 1.039 120 V CA -1.691 60.615 62.300 0.009 0.000 0.913 120 V CB 1.596 33.421 31.823 0.004 0.000 0.983 120 V HN 0.211 nan 8.190 nan 0.000 0.460 121 P HA 0.213 nan 4.420 nan 0.000 0.271 121 P C -0.712 176.620 177.300 0.053 0.000 1.216 121 P CA -0.118 63.003 63.100 0.035 0.000 0.776 121 P CB 0.802 32.518 31.700 0.027 0.000 0.881 122 M N 1.726 121.379 119.600 0.087 0.000 2.478 122 M HA 0.490 4.970 4.480 -0.001 0.000 0.327 122 M C 0.627 177.053 176.300 0.209 0.000 1.187 122 M CA -0.852 54.531 55.300 0.137 0.000 1.022 122 M CB 1.965 34.655 32.600 0.149 0.000 1.629 122 M HN 0.347 nan 8.290 nan 0.000 0.461 123 A N 2.892 125.896 122.820 0.305 0.000 2.406 123 A HA 0.451 4.770 4.320 -0.001 0.000 0.243 123 A C -2.461 175.336 177.584 0.355 0.000 1.082 123 A CA -1.155 51.081 52.037 0.333 0.000 0.786 123 A CB -0.759 18.488 19.000 0.413 0.000 1.029 123 A HN 0.440 nan 8.150 nan 0.000 0.495 124 P HA 0.113 nan 4.420 nan 0.000 0.262 124 P C -0.591 176.744 177.300 0.058 0.000 1.182 124 P CA 1.045 64.196 63.100 0.086 0.000 0.761 124 P CB 0.212 31.958 31.700 0.076 0.000 0.795 125 H N 1.480 120.441 119.070 -0.182 0.000 3.042 125 H HA 0.542 5.097 4.556 -0.001 0.000 0.346 125 H C -1.460 173.693 175.328 -0.292 0.000 1.294 125 H CA -1.027 54.716 56.048 -0.508 0.000 1.141 125 H CB 0.711 29.872 29.762 -1.002 0.000 1.872 125 H HN 0.156 nan 8.280 nan 0.000 0.541 126 I N 2.131 122.526 120.570 -0.292 0.000 2.406 126 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 126 I C -0.371 175.730 176.117 -0.027 0.000 0.999 126 I CA -0.804 60.405 61.300 -0.152 0.000 1.124 126 I CB 1.638 39.542 38.000 -0.159 0.000 1.289 126 I HN 0.388 nan 8.210 nan 0.000 0.441 127 N N 7.685 126.465 118.700 0.134 0.000 2.444 127 N HA 0.507 5.247 4.740 -0.001 0.000 0.271 127 N C -0.756 174.873 175.510 0.199 0.000 1.069 127 N CA -0.036 53.151 53.050 0.229 0.000 0.965 127 N CB 1.887 40.580 38.487 0.344 0.000 1.092 127 N HN 0.428 nan 8.380 nan 0.000 0.476 128 I N 0.703 121.396 120.570 0.204 0.000 2.608 128 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 128 I C -0.219 176.025 176.117 0.213 0.000 1.049 128 I CA -0.612 60.771 61.300 0.137 0.000 1.063 128 I CB 2.006 40.056 38.000 0.083 0.000 1.248 128 I HN 0.219 nan 8.210 nan 0.000 0.424 129 S N 5.627 121.401 115.700 0.123 0.000 2.552 129 S HA 0.525 4.995 4.470 -0.001 0.000 0.314 129 S C -0.841 173.680 174.600 -0.132 0.000 1.099 129 S CA -0.431 57.782 58.200 0.022 0.000 1.070 129 S CB 1.530 64.804 63.200 0.123 0.000 0.998 129 S HN 0.376 nan 8.310 nan 0.000 0.474 130 L N 4.732 125.796 121.223 -0.266 0.000 2.282 130 L HA 0.742 5.082 4.340 -0.001 0.000 0.288 130 L C -1.723 174.930 176.870 -0.362 0.000 1.033 130 L CA -0.079 54.642 54.840 -0.199 0.000 0.807 130 L CB 0.025 42.023 42.059 -0.101 0.000 1.209 130 L HN 0.482 nan 8.230 nan 0.000 0.423 131 F N 4.302 124.267 119.950 0.026 0.000 2.563 131 F HA 0.935 5.461 4.527 -0.001 0.000 0.316 131 F C 0.263 176.110 175.800 0.078 0.000 1.076 131 F CA -0.156 57.893 58.000 0.082 0.000 0.921 131 F CB 1.948 41.061 39.000 0.189 0.000 1.209 131 F HN 0.752 nan 8.300 nan 0.000 0.462 132 A N 1.671 124.621 122.820 0.216 0.000 2.489 132 A HA 0.564 4.883 4.320 -0.001 0.000 0.293 132 A C -1.198 176.414 177.584 0.047 0.000 1.004 132 A CA -1.231 50.875 52.037 0.116 0.000 0.626 132 A CB 1.094 20.150 19.000 0.094 0.000 1.345 132 A HN 0.895 nan 8.150 nan 0.000 0.447 133 R N 0.422 120.924 120.500 0.004 0.000 2.537 133 R HA 0.473 4.813 4.340 -0.001 0.000 0.280 133 R C 0.891 177.180 176.300 -0.018 0.000 1.058 133 R CA 0.982 57.062 56.100 -0.034 0.000 1.057 133 R CB 0.385 30.635 30.300 -0.084 0.000 0.973 133 R HN 2.588 nan 8.270 nan 0.000 0.438 134 G N 2.982 111.768 108.800 -0.023 0.000 2.213 134 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.236 134 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.236 134 G C 0.133 175.013 174.900 -0.033 0.000 0.991 134 G CA 0.097 45.183 45.100 -0.023 0.000 0.629 134 G HN 0.591 nan 8.290 nan 0.000 0.517 135 I N 2.179 122.730 120.570 -0.032 0.000 2.307 135 I HA 0.229 4.399 4.170 -0.001 0.000 0.287 135 I C 0.910 177.005 176.117 -0.037 0.000 1.054 135 I CA -0.822 60.443 61.300 -0.059 0.000 1.218 135 I CB 0.983 38.937 38.000 -0.076 0.000 1.398 135 I HN -0.031 nan 8.210 nan 0.000 0.475 136 N N 5.342 124.010 118.700 -0.052 0.000 2.188 136 N HA 0.048 4.787 4.740 -0.001 0.000 0.184 136 N C 0.367 175.864 175.510 -0.022 0.000 1.018 136 N CA 1.248 54.280 53.050 -0.031 0.000 0.858 136 N CB 0.844 39.309 38.487 -0.037 0.000 0.989 136 N HN 0.535 nan 8.380 nan 0.000 0.426 137 I N 1.549 122.071 120.570 -0.079 0.000 2.569 137 I HA 0.077 4.247 4.170 -0.001 0.000 0.290 137 I C -0.387 175.568 176.117 -0.271 0.000 1.088 137 I CA -0.880 60.351 61.300 -0.114 0.000 1.047 137 I CB 1.493 39.404 38.000 -0.149 0.000 1.237 137 I HN 0.126 nan 8.210 nan 0.000 0.421 138 H N 6.807 125.645 119.070 -0.388 0.000 2.948 138 H HA 0.170 4.725 4.556 -0.001 0.000 0.351 138 H C -1.362 173.556 175.328 -0.683 0.000 1.079 138 H CA -0.153 55.461 56.048 -0.723 0.000 1.407 138 H CB 0.442 29.312 29.762 -1.486 0.000 1.373 138 H HN 0.483 nan 8.280 nan 0.000 0.605 139 L N 3.623 124.457 121.223 -0.649 0.000 2.289 139 L HA 0.242 4.582 4.340 -0.001 0.000 0.285 139 L C 0.380 177.049 176.870 -0.335 0.000 1.049 139 L CA -0.606 53.875 54.840 -0.598 0.000 0.804 139 L CB 0.886 42.382 42.059 -0.938 0.000 1.195 139 L HN 0.566 nan 8.230 nan 0.000 0.428 140 H N 1.519 120.613 119.070 0.040 0.000 2.458 140 H HA 0.501 5.056 4.556 -0.001 0.000 0.330 140 H C -0.350 175.268 175.328 0.483 0.000 1.111 140 H CA -0.212 56.006 56.048 0.283 0.000 1.245 140 H CB 2.371 32.360 29.762 0.378 0.000 1.456 140 H HN 0.533 nan 8.280 nan 0.000 0.488 141 T N 1.869 116.784 114.554 0.601 0.000 2.681 141 T HA 0.543 4.893 4.350 -0.001 0.000 0.296 141 T C -0.978 174.003 174.700 0.468 0.000 1.157 141 T CA -0.750 61.641 62.100 0.485 0.000 1.025 141 T CB 1.970 71.039 68.868 0.335 0.000 1.441 141 T HN 0.622 nan 8.240 nan 0.000 0.504 142 R N 0.773 121.496 120.500 0.373 0.000 2.626 142 R HA 0.573 4.912 4.340 -0.001 0.000 0.274 142 R C -1.535 174.670 176.300 -0.158 0.000 1.031 142 R CA -0.765 55.420 56.100 0.142 0.000 0.898 142 R CB 2.074 32.486 30.300 0.186 0.000 1.222 142 R HN 0.529 nan 8.270 nan 0.000 0.455 143 L N 3.145 124.063 121.223 -0.508 0.000 2.287 143 L HA 0.535 4.875 4.340 -0.001 0.000 0.287 143 L C -1.493 174.873 176.870 -0.839 0.000 1.022 143 L CA -0.542 53.730 54.840 -0.947 0.000 0.814 143 L CB 0.628 41.994 42.059 -1.154 0.000 1.217 143 L HN 0.578 nan 8.230 nan 0.000 0.420 144 Y N 3.588 123.542 120.300 -0.577 0.000 2.567 144 Y HA 0.554 5.103 4.550 -0.001 0.000 0.333 144 Y C -0.537 174.984 175.900 -0.631 0.000 1.106 144 Y CA -0.401 57.422 58.100 -0.461 0.000 1.157 144 Y CB 1.685 40.071 38.460 -0.123 0.000 1.277 144 Y HN 0.373 nan 8.280 nan 0.000 0.490 145 F N 0.689 120.659 119.950 0.034 0.000 2.450 145 F HA 0.224 4.751 4.527 -0.001 0.000 0.332 145 F C 1.031 176.879 175.800 0.080 0.000 1.093 145 F CA -1.136 56.821 58.000 -0.072 0.000 1.003 145 F CB 0.973 39.780 39.000 -0.322 0.000 1.151 145 F HN 0.556 nan 8.300 nan 0.000 0.474 146 D N 0.089 120.683 120.400 0.323 0.000 2.348 146 D HA -0.166 4.474 4.640 -0.001 0.000 0.216 146 D C 0.712 177.141 176.300 0.215 0.000 0.970 146 D CA 0.886 55.029 54.000 0.238 0.000 0.889 146 D CB -0.504 40.423 40.800 0.212 0.000 0.912 146 D HN 0.613 nan 8.370 nan 0.000 0.524 147 D N -0.229 120.329 120.400 0.264 0.000 2.342 147 D HA -0.018 4.621 4.640 -0.001 0.000 0.221 147 D C 0.395 176.773 176.300 0.129 0.000 1.101 147 D CA -0.045 54.062 54.000 0.179 0.000 0.837 147 D CB -0.108 40.804 40.800 0.186 0.000 0.938 147 D HN 0.097 nan 8.370 nan 0.000 0.508 148 E N 0.187 120.477 120.200 0.151 0.000 2.869 148 E HA 0.317 4.667 4.350 -0.001 0.000 0.207 148 E C 1.186 177.848 176.600 0.104 0.000 0.986 148 E CA -0.210 56.264 56.400 0.122 0.000 1.131 148 E CB 0.958 30.758 29.700 0.167 0.000 1.098 148 E HN 0.275 nan 8.360 nan 0.000 0.459 149 A N 1.174 124.045 122.820 0.085 0.000 1.884 149 A HA -0.318 4.002 4.320 -0.001 0.000 0.219 149 A C 2.127 179.734 177.584 0.038 0.000 1.197 149 A CA 1.704 53.775 52.037 0.057 0.000 0.637 149 A CB -0.370 18.661 19.000 0.051 0.000 0.827 149 A HN 0.264 nan 8.150 nan 0.000 0.450 150 Q N -0.938 118.883 119.800 0.036 0.000 2.112 150 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 150 Q C 2.432 178.447 176.000 0.026 0.000 0.987 150 Q CA 1.642 57.459 55.803 0.025 0.000 0.858 150 Q CB -0.410 28.340 28.738 0.021 0.000 0.905 150 Q HN 0.721 nan 8.270 nan 0.000 0.420 151 A N 1.274 124.119 122.820 0.042 0.000 1.897 151 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 151 A C 1.750 179.362 177.584 0.047 0.000 1.181 151 A CA 1.279 53.347 52.037 0.052 0.000 0.620 151 A CB -0.378 18.668 19.000 0.078 0.000 0.821 151 A HN 0.273 nan 8.150 nan 0.000 0.443 152 N N 0.828 119.552 118.700 0.041 0.000 2.149 152 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 152 N C 1.751 177.219 175.510 -0.071 0.000 1.019 152 N CA 1.495 54.524 53.050 -0.034 0.000 0.857 152 N CB -0.554 37.911 38.487 -0.038 0.000 0.997 152 N HN 0.476 nan 8.380 nan 0.000 0.426 153 A N 0.739 123.540 122.820 -0.031 0.000 2.019 153 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 153 A C 1.905 179.472 177.584 -0.028 0.000 1.164 153 A CA 1.257 53.276 52.037 -0.030 0.000 0.644 153 A CB -0.128 18.865 19.000 -0.012 0.000 0.805 153 A HN 0.239 nan 8.150 nan 0.000 0.449 154 K N -1.565 118.824 120.400 -0.018 0.000 2.358 154 K HA 0.127 4.446 4.320 -0.001 0.000 0.197 154 K C 0.104 176.697 176.600 -0.012 0.000 1.025 154 K CA -0.261 56.020 56.287 -0.010 0.000 1.104 154 K CB 0.087 32.589 32.500 0.004 0.000 0.855 154 K HN 0.392 nan 8.250 nan 0.000 0.531 155 C N 3.955 123.238 119.300 -0.028 0.000 2.638 155 C HA 0.083 4.543 4.460 -0.001 0.000 0.410 155 C C -0.816 174.152 174.990 -0.036 0.000 1.404 155 C CA -1.812 57.193 59.018 -0.021 0.000 1.651 155 C CB 0.391 28.101 27.740 -0.051 0.000 2.495 155 C HN 0.345 nan 8.230 nan 0.000 0.606 156 P HA -0.105 nan 4.420 nan 0.000 0.220 156 P C 1.492 178.766 177.300 -0.043 0.000 1.148 156 P CA 1.479 64.563 63.100 -0.027 0.000 0.803 156 P CB 0.070 31.757 31.700 -0.022 0.000 0.782 157 V N -0.226 119.652 119.914 -0.059 0.000 2.346 157 V HA -0.153 3.967 4.120 -0.001 0.000 0.244 157 V C 2.643 178.713 176.094 -0.040 0.000 1.037 157 V CA 1.179 63.424 62.300 -0.092 0.000 1.029 157 V CB -1.246 30.473 31.823 -0.174 0.000 0.663 157 V HN -0.013 nan 8.190 nan 0.000 0.454 158 L N 0.732 121.902 121.223 -0.088 0.000 2.131 158 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 158 L C 2.114 178.951 176.870 -0.055 0.000 1.092 158 L CA 1.756 56.520 54.840 -0.126 0.000 0.759 158 L CB -0.988 40.846 42.059 -0.374 0.000 0.903 158 L HN 0.376 nan 8.230 nan 0.000 0.435 159 N N -0.919 117.752 118.700 -0.048 0.000 2.512 159 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 159 N C 1.705 177.215 175.510 -0.001 0.000 1.073 159 N CA 0.622 53.657 53.050 -0.025 0.000 0.911 159 N CB 0.107 38.578 38.487 -0.027 0.000 0.964 159 N HN 0.396 nan 8.380 nan 0.000 0.447 160 L N 0.833 122.066 121.223 0.017 0.000 2.313 160 L HA 0.100 4.439 4.340 -0.001 0.000 0.214 160 L C 0.684 177.592 176.870 0.063 0.000 1.119 160 L CA 0.326 55.189 54.840 0.040 0.000 0.809 160 L CB -0.041 42.045 42.059 0.046 0.000 0.933 160 L HN 0.026 nan 8.230 nan 0.000 0.449 161 I N 0.488 121.099 120.570 0.070 0.000 2.494 161 I HA -0.066 4.104 4.170 -0.001 0.000 0.289 161 I C 1.455 177.586 176.117 0.023 0.000 1.106 161 I CA 0.102 61.437 61.300 0.059 0.000 1.369 161 I CB 0.698 38.730 38.000 0.053 0.000 1.410 161 I HN 0.174 nan 8.210 nan 0.000 0.523 162 E N 4.080 124.293 120.200 0.021 0.000 2.065 162 E HA -0.206 4.143 4.350 -0.001 0.000 0.201 162 E C 0.389 176.989 176.600 0.000 0.000 1.016 162 E CA 1.227 57.633 56.400 0.010 0.000 0.818 162 E CB 0.126 29.833 29.700 0.011 0.000 0.749 162 E HN 0.554 nan 8.360 nan 0.000 0.453 163 Q N -0.082 119.715 119.800 -0.005 0.000 2.360 163 Q HA 0.127 4.466 4.340 -0.001 0.000 0.254 163 Q C -1.894 174.096 176.000 -0.017 0.000 0.975 163 Q CA -1.949 53.847 55.803 -0.012 0.000 0.912 163 Q CB 1.299 30.029 28.738 -0.015 0.000 1.212 163 Q HN -0.005 nan 8.270 nan 0.000 0.452 164 P HA -0.239 nan 4.420 nan 0.000 0.218 164 P C 0.706 177.992 177.300 -0.023 0.000 1.154 164 P CA 1.554 64.641 63.100 -0.021 0.000 0.872 164 P CB 0.475 32.165 31.700 -0.017 0.000 0.790 165 Q N -0.786 119.001 119.800 -0.022 0.000 2.234 165 Q HA -0.138 4.201 4.340 -0.001 0.000 0.206 165 Q C 2.049 178.029 176.000 -0.033 0.000 0.980 165 Q CA 1.406 57.194 55.803 -0.025 0.000 0.869 165 Q CB -0.794 27.930 28.738 -0.024 0.000 0.912 165 Q HN 0.370 nan 8.270 nan 0.000 0.436 166 R N -0.039 120.439 120.500 -0.037 0.000 2.200 166 R HA 0.133 4.473 4.340 -0.001 0.000 0.208 166 R C 2.016 178.286 176.300 -0.051 0.000 1.033 166 R CA 0.400 56.468 56.100 -0.053 0.000 1.000 166 R CB 0.010 30.275 30.300 -0.060 0.000 0.906 166 R HN 0.206 nan 8.270 nan 0.000 0.462 167 R N 1.089 121.565 120.500 -0.039 0.000 2.120 167 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 167 R C 1.708 177.991 176.300 -0.028 0.000 1.123 167 R CA 1.213 57.287 56.100 -0.042 0.000 0.975 167 R CB -0.065 30.199 30.300 -0.060 0.000 0.866 167 R HN 0.330 nan 8.270 nan 0.000 0.446 168 E N -0.175 120.014 120.200 -0.018 0.000 2.268 168 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 168 E C 1.754 178.369 176.600 0.025 0.000 0.995 168 E CA 1.513 57.916 56.400 0.005 0.000 0.836 168 E CB -0.006 29.693 29.700 -0.002 0.000 0.763 168 E HN 0.454 nan 8.360 nan 0.000 0.491 169 T N -1.102 113.450 114.554 -0.004 0.000 3.051 169 T HA -0.033 4.316 4.350 -0.001 0.000 0.269 169 T C 1.623 176.380 174.700 0.094 0.000 1.127 169 T CA 0.540 62.627 62.100 -0.022 0.000 1.107 169 T CB -0.073 68.730 68.868 -0.109 0.000 0.898 169 T HN 0.096 nan 8.240 nan 0.000 0.517 170 L N -0.066 121.259 121.223 0.170 0.000 2.607 170 L HA 0.470 4.810 4.340 -0.001 0.000 0.228 170 L C 0.340 177.428 176.870 0.364 0.000 1.123 170 L CA -0.152 54.907 54.840 0.366 0.000 0.890 170 L CB 0.026 42.254 42.059 0.281 0.000 1.103 170 L HN 0.259 nan 8.230 nan 0.000 0.468 171 I N 1.030 121.758 120.570 0.264 0.000 2.304 171 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 171 I C 0.702 176.973 176.117 0.257 0.000 1.018 171 I CA -0.300 61.119 61.300 0.199 0.000 1.260 171 I CB 1.295 39.372 38.000 0.129 0.000 1.390 171 I HN -0.031 nan 8.210 nan 0.000 0.475 172 A N 5.383 128.313 122.820 0.183 0.000 2.440 172 A HA 0.588 4.907 4.320 -0.001 0.000 0.251 172 A C 0.391 178.173 177.584 0.330 0.000 1.089 172 A CA -0.485 51.722 52.037 0.284 0.000 0.779 172 A CB 0.198 19.266 19.000 0.112 0.000 1.022 172 A HN 0.726 nan 8.150 nan 0.000 0.492 173 K N 2.729 123.311 120.400 0.304 0.000 2.262 173 K HA 0.428 4.748 4.320 -0.001 0.000 0.282 173 K C 0.192 176.932 176.600 0.234 0.000 1.066 173 K CA -0.489 55.942 56.287 0.240 0.000 0.901 173 K CB 0.307 32.892 32.500 0.141 0.000 1.089 173 K HN 0.912 nan 8.250 nan 0.000 0.476 174 R N 1.375 122.003 120.500 0.214 0.000 2.570 174 R HA 0.357 4.697 4.340 -0.001 0.000 0.277 174 R C 0.243 176.469 176.300 -0.123 0.000 1.039 174 R CA 0.795 56.824 56.100 -0.119 0.000 1.065 174 R CB -0.270 29.973 30.300 -0.095 0.000 0.964 174 R HN 1.015 nan 8.270 nan 0.000 0.428 175 C N 0.530 119.700 119.300 -0.217 0.000 3.214 175 C HA 0.710 5.169 4.460 -0.001 0.000 0.378 175 C C -1.020 173.882 174.990 -0.147 0.000 2.231 175 C CA -0.959 57.985 59.018 -0.123 0.000 1.192 175 C CB 1.317 29.018 27.740 -0.065 0.000 2.621 175 C HN 0.900 nan 8.230 nan 0.000 0.433 176 E N -0.515 119.633 120.200 -0.088 0.000 2.331 176 E HA 0.724 5.074 4.350 -0.001 0.000 0.275 176 E C -2.011 174.565 176.600 -0.040 0.000 0.895 176 E CA -0.448 55.911 56.400 -0.068 0.000 0.753 176 E CB 2.404 32.073 29.700 -0.052 0.000 1.216 176 E HN 0.678 nan 8.360 nan 0.000 0.434 177 V N 4.467 124.366 119.914 -0.026 0.000 2.524 177 V HA 0.243 4.363 4.120 -0.001 0.000 0.297 177 V C -0.879 175.218 176.094 0.004 0.000 1.035 177 V CA -0.625 61.670 62.300 -0.008 0.000 0.867 177 V CB 1.752 33.574 31.823 -0.002 0.000 1.004 177 V HN 0.949 nan 8.190 nan 0.000 0.426 178 D N 4.350 124.752 120.400 0.003 0.000 2.699 178 D HA -0.181 4.459 4.640 -0.001 0.000 0.239 178 D C 1.312 177.614 176.300 0.003 0.000 1.136 178 D CA 1.487 55.491 54.000 0.007 0.000 0.668 178 D CB -0.810 40.000 40.800 0.017 0.000 1.060 178 D HN 1.439 nan 8.370 nan 0.000 0.429 179 G N 0.243 109.040 108.800 -0.005 0.000 2.187 179 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.261 179 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.261 179 G C 0.325 175.220 174.900 -0.009 0.000 1.000 179 G CA 1.259 46.354 45.100 -0.009 0.000 0.718 179 G HN 0.640 nan 8.290 nan 0.000 0.519 180 K N 0.225 120.622 120.400 -0.005 0.000 2.156 180 K HA 0.559 4.879 4.320 -0.001 0.000 0.254 180 K C 0.122 176.708 176.600 -0.025 0.000 0.950 180 K CA -0.478 55.810 56.287 0.002 0.000 0.849 180 K CB 0.912 33.432 32.500 0.033 0.000 1.100 180 K HN -0.017 nan 8.250 nan 0.000 0.434 181 T N 2.269 116.804 114.554 -0.032 0.000 2.784 181 T HA 0.307 4.657 4.350 -0.001 0.000 0.291 181 T C -0.481 174.152 174.700 -0.112 0.000 0.942 181 T CA -0.133 61.905 62.100 -0.104 0.000 1.161 181 T CB 0.586 69.403 68.868 -0.086 0.000 0.885 181 T HN 0.601 nan 8.240 nan 0.000 0.534 182 A N 3.801 126.493 122.820 -0.214 0.000 2.423 182 A HA 0.829 5.149 4.320 -0.001 0.000 0.304 182 A C -1.647 175.751 177.584 -0.310 0.000 1.104 182 A CA -0.847 51.108 52.037 -0.138 0.000 0.757 182 A CB 1.304 20.267 19.000 -0.063 0.000 1.313 182 A HN 0.756 nan 8.150 nan 0.000 0.423 183 Y N -0.097 120.253 120.300 0.082 0.000 2.406 183 Y HA 0.594 5.144 4.550 -0.001 0.000 0.340 183 Y C 0.242 176.180 175.900 0.064 0.000 0.975 183 Y CA -0.468 57.704 58.100 0.120 0.000 1.056 183 Y CB 2.000 40.598 38.460 0.230 0.000 1.210 183 Y HN 0.789 nan 8.280 nan 0.000 0.448 184 R N 3.381 124.001 120.500 0.200 0.000 2.265 184 R HA 0.530 4.869 4.340 -0.001 0.000 0.319 184 R C -1.982 174.452 176.300 0.223 0.000 1.006 184 R CA -0.440 55.720 56.100 0.101 0.000 0.880 184 R CB 0.539 30.861 30.300 0.036 0.000 1.077 184 R HN 0.664 nan 8.270 nan 0.000 0.454 185 F N 4.641 124.598 119.950 0.012 0.000 2.646 185 F HA 0.338 4.864 4.527 -0.001 0.000 0.364 185 F C -1.284 174.618 175.800 0.170 0.000 1.137 185 F CA -0.937 57.132 58.000 0.116 0.000 1.085 185 F CB 1.000 40.116 39.000 0.193 0.000 1.331 185 F HN 0.532 nan 8.300 nan 0.000 0.472 186 D N 5.962 126.241 120.400 -0.201 0.000 2.210 186 D HA 0.429 5.069 4.640 -0.001 0.000 0.249 186 D C -0.162 175.948 176.300 -0.317 0.000 1.078 186 D CA 0.234 54.173 54.000 -0.101 0.000 0.875 186 D CB 2.105 42.946 40.800 0.068 0.000 1.175 186 D HN 0.401 nan 8.370 nan 0.000 0.440 187 I N 2.447 122.976 120.570 -0.068 0.000 2.378 187 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 187 I C 0.234 176.440 176.117 0.148 0.000 0.992 187 I CA -0.749 60.523 61.300 -0.047 0.000 1.154 187 I CB 1.182 39.244 38.000 0.104 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.448 188 R N 6.921 127.473 120.500 0.087 0.000 2.288 188 R HA 0.454 4.793 4.340 -0.001 0.000 0.326 188 R C 0.576 176.984 176.300 0.180 0.000 0.959 188 R CA -0.526 55.655 56.100 0.134 0.000 0.834 188 R CB 1.697 32.005 30.300 0.013 0.000 1.157 188 R HN 0.696 nan 8.270 nan 0.000 0.470 189 I N 0.709 121.416 120.570 0.228 0.000 2.439 189 I HA -0.182 3.988 4.170 -0.001 0.000 0.251 189 I C 0.996 177.241 176.117 0.213 0.000 1.139 189 I CA 1.335 62.797 61.300 0.270 0.000 1.438 189 I CB 0.092 38.162 38.000 0.117 0.000 1.085 189 I HN 0.518 nan 8.210 nan 0.000 0.427 190 Q N 0.009 119.883 119.800 0.123 0.000 2.391 190 Q HA 0.472 4.811 4.340 -0.001 0.000 0.279 190 Q C -0.401 175.619 176.000 0.032 0.000 1.028 190 Q CA 0.116 55.963 55.803 0.073 0.000 0.836 190 Q CB 2.333 31.100 28.738 0.049 0.000 1.414 190 Q HN 0.290 nan 8.270 nan 0.000 0.397 191 G N 2.139 110.947 108.800 0.014 0.000 2.508 191 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 191 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 191 G C -0.796 174.089 174.900 -0.026 0.000 1.287 191 G CA -0.197 44.896 45.100 -0.011 0.000 0.916 191 G HN 0.713 nan 8.290 nan 0.000 0.574 192 E N 1.615 121.791 120.200 -0.041 0.000 2.694 192 E HA 0.312 4.661 4.350 -0.001 0.000 0.250 192 E C 1.435 177.994 176.600 -0.068 0.000 0.963 192 E CA 1.528 57.895 56.400 -0.055 0.000 0.949 192 E CB -0.464 29.196 29.700 -0.067 0.000 0.911 192 E HN 2.302 nan 8.360 nan 0.000 0.500 193 G N 4.123 112.883 108.800 -0.067 0.000 2.198 193 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.260 193 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.260 193 G C 0.138 174.984 174.900 -0.089 0.000 1.025 193 G CA 0.639 45.691 45.100 -0.080 0.000 0.769 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 E N 1.021 121.179 120.200 -0.071 0.000 2.493 194 E HA 0.259 4.609 4.350 -0.001 0.000 0.255 194 E C 0.784 177.285 176.600 -0.165 0.000 0.999 194 E CA 0.301 56.661 56.400 -0.067 0.000 0.934 194 E CB 0.210 29.900 29.700 -0.018 0.000 0.940 194 E HN 0.257 nan 8.360 nan 0.000 0.473 195 T N 3.198 117.590 114.554 -0.269 0.000 2.932 195 T HA 0.058 4.408 4.350 -0.001 0.000 0.312 195 T C -0.045 174.173 174.700 -0.803 0.000 1.071 195 T CA -0.590 61.204 62.100 -0.510 0.000 1.128 195 T CB 0.929 69.419 68.868 -0.630 0.000 0.984 195 T HN 0.285 nan 8.240 nan 0.000 0.549 196 V N 3.706 123.222 119.914 -0.664 0.000 2.530 196 V HA 0.340 4.460 4.120 -0.001 0.000 0.282 196 V C -0.388 175.118 176.094 -0.981 0.000 1.048 196 V CA -0.076 61.828 62.300 -0.660 0.000 0.997 196 V CB -0.076 31.449 31.823 -0.497 0.000 0.987 196 V HN 0.626 nan 8.190 nan 0.000 0.477 197 F N 4.150 123.882 119.950 -0.364 0.000 2.532 197 F HA 0.709 5.236 4.527 -0.000 0.000 0.321 197 F C -0.237 175.387 175.800 -0.292 0.000 1.089 197 F CA -0.855 56.977 58.000 -0.280 0.000 0.926 197 F CB 1.484 40.415 39.000 -0.116 0.000 1.168 197 F HN 0.250 nan 8.300 nan 0.000 0.459 198 F N 0.525 120.670 119.950 0.325 0.000 2.497 198 F HA 0.506 5.033 4.527 -0.001 0.000 0.331 198 F C -0.217 175.676 175.800 0.156 0.000 1.060 198 F CA -0.998 57.157 58.000 0.259 0.000 0.989 198 F CB 1.195 40.415 39.000 0.366 0.000 1.245 198 F HN 0.274 nan 8.300 nan 0.000 0.486 199 D N 0.693 121.287 120.400 0.324 0.000 2.787 199 D HA 0.577 5.216 4.640 -0.001 0.000 0.246 199 D C -1.249 175.111 176.300 0.099 0.000 1.150 199 D CA -0.205 53.816 54.000 0.035 0.000 0.864 199 D CB 1.261 42.083 40.800 0.037 0.000 1.481 199 D HN 0.275 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.933 119.950 -0.029 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574