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 3dw9_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE XXXXVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.115 177.300 -0.309 0.000 1.155 2 P CA 0.000 62.799 63.100 -0.502 0.000 0.800 2 P CB 0.000 31.522 31.700 -0.297 0.000 0.726 3 F N 1.040 120.833 119.950 -0.262 0.000 2.051 3 F HA 0.009 4.535 4.527 -0.001 0.000 0.296 3 F C 0.901 176.638 175.800 -0.104 0.000 1.122 3 F CA 1.819 59.690 58.000 -0.215 0.000 1.201 3 F CB -0.577 38.346 39.000 -0.128 0.000 0.978 3 F HN 0.230 nan 8.300 nan 0.000 0.472 4 T N 1.338 115.878 114.554 -0.025 0.000 2.870 4 T HA -0.015 4.335 4.350 -0.001 0.000 0.300 4 T C -0.792 173.890 174.700 -0.029 0.000 0.989 4 T CA -0.148 61.919 62.100 -0.056 0.000 1.139 4 T CB -0.077 68.811 68.868 0.034 0.000 0.920 4 T HN 0.147 nan 8.240 nan 0.000 0.537 5 Y N 3.027 123.284 120.300 -0.073 0.000 2.712 5 Y HA 0.212 4.762 4.550 -0.000 0.000 0.333 5 Y C 0.684 176.604 175.900 0.034 0.000 1.225 5 Y CA 0.500 58.618 58.100 0.030 0.000 1.499 5 Y CB 0.409 38.859 38.460 -0.017 0.000 1.288 5 Y HN 0.600 nan 8.280 nan 0.000 0.575 6 S N 6.658 122.090 115.700 -0.446 0.000 2.707 6 S HA 0.353 4.822 4.470 -0.001 0.000 0.303 6 S C 0.601 175.020 174.600 -0.302 0.000 1.132 6 S CA -0.858 57.206 58.200 -0.226 0.000 1.046 6 S CB 0.382 63.474 63.200 -0.180 0.000 1.004 6 S HN 0.826 nan 8.310 nan 0.000 0.483 7 I N 3.586 124.166 120.570 0.016 0.000 2.264 7 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 7 I C 2.364 178.521 176.117 0.066 0.000 1.111 7 I CA 1.168 62.555 61.300 0.145 0.000 1.382 7 I CB -0.189 37.966 38.000 0.259 0.000 1.060 7 I HN 0.742 nan 8.210 nan 0.000 0.418 8 E N 1.428 121.642 120.200 0.024 0.000 2.005 8 E HA -0.266 4.083 4.350 -0.001 0.000 0.198 8 E C 2.346 178.949 176.600 0.004 0.000 1.010 8 E CA 1.677 58.086 56.400 0.015 0.000 0.825 8 E CB -0.500 29.197 29.700 -0.004 0.000 0.769 8 E HN 0.503 nan 8.360 nan 0.000 0.456 9 A N 1.233 124.027 122.820 -0.043 0.000 1.978 9 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 9 A C 2.422 180.032 177.584 0.044 0.000 1.170 9 A CA 2.152 54.161 52.037 -0.046 0.000 0.636 9 A CB -0.926 17.971 19.000 -0.172 0.000 0.810 9 A HN 0.258 nan 8.150 nan 0.000 0.448 10 T N -0.683 113.903 114.554 0.054 0.000 2.821 10 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 10 T C 2.042 176.775 174.700 0.056 0.000 1.046 10 T CA 1.454 63.572 62.100 0.030 0.000 1.139 10 T CB -0.163 68.636 68.868 -0.115 0.000 0.871 10 T HN 0.549 nan 8.240 nan 0.000 0.454 11 R N 0.985 121.557 120.500 0.120 0.000 2.119 11 R HA 0.108 4.448 4.340 -0.001 0.000 0.222 11 R C 1.937 178.292 176.300 0.092 0.000 1.088 11 R CA 0.964 57.160 56.100 0.161 0.000 0.984 11 R CB -0.200 30.184 30.300 0.140 0.000 0.884 11 R HN 0.436 nan 8.270 nan 0.000 0.447 12 N N 0.327 119.062 118.700 0.058 0.000 2.571 12 N HA -0.015 4.724 4.740 -0.001 0.000 0.189 12 N C -0.331 175.203 175.510 0.039 0.000 1.154 12 N CA 0.119 53.192 53.050 0.039 0.000 0.907 12 N CB 0.099 38.597 38.487 0.019 0.000 0.977 12 N HN 0.046 nan 8.380 nan 0.000 0.449 13 L N 1.379 122.629 121.223 0.045 0.000 2.367 13 L HA 0.234 4.574 4.340 -0.001 0.000 0.275 13 L C 0.668 177.560 176.870 0.035 0.000 1.129 13 L CA -0.819 54.041 54.840 0.035 0.000 0.839 13 L CB 0.503 42.573 42.059 0.019 0.000 1.133 13 L HN 0.061 nan 8.230 nan 0.000 0.453 14 A N 2.605 125.443 122.820 0.031 0.000 2.615 14 A HA -0.061 4.258 4.320 -0.001 0.000 0.230 14 A C 1.463 179.068 177.584 0.036 0.000 1.062 14 A CA 0.593 52.649 52.037 0.033 0.000 0.758 14 A CB 0.125 19.140 19.000 0.025 0.000 0.995 14 A HN 0.878 nan 8.150 nan 0.000 0.511 15 T N 0.293 114.876 114.554 0.049 0.000 2.759 15 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 15 T C 1.834 176.562 174.700 0.046 0.000 1.042 15 T CA 2.570 64.707 62.100 0.061 0.000 1.140 15 T CB -0.613 68.300 68.868 0.075 0.000 0.864 15 T HN 1.106 nan 8.240 nan 0.000 0.455 16 T N -1.152 113.423 114.554 0.035 0.000 3.160 16 T HA 0.146 4.496 4.350 -0.001 0.000 0.257 16 T C 1.230 175.940 174.700 0.018 0.000 1.147 16 T CA 0.606 62.723 62.100 0.027 0.000 1.064 16 T CB -0.175 68.706 68.868 0.023 0.000 0.949 16 T HN 0.533 nan 8.240 nan 0.000 0.526 17 E N 0.209 120.417 120.200 0.012 0.000 2.526 17 E HA 0.187 4.536 4.350 -0.001 0.000 0.208 17 E C 0.348 176.933 176.600 -0.025 0.000 0.997 17 E CA -0.478 55.925 56.400 0.005 0.000 0.961 17 E CB 0.525 30.234 29.700 0.016 0.000 1.030 17 E HN 0.351 nan 8.360 nan 0.000 0.483 18 R N 0.283 120.759 120.500 -0.040 0.000 2.594 18 R HA 0.108 4.448 4.340 -0.001 0.000 0.272 18 R C 0.804 177.042 176.300 -0.104 0.000 1.074 18 R CA -0.098 55.935 56.100 -0.111 0.000 1.105 18 R CB 0.837 31.081 30.300 -0.092 0.000 1.008 18 R HN 0.197 nan 8.270 nan 0.000 0.472 19 C N 1.659 120.842 119.300 -0.195 0.000 2.450 19 C HA 0.083 4.542 4.460 -0.001 0.000 0.279 19 C C 1.208 176.148 174.990 -0.084 0.000 1.335 19 C CA 0.251 59.170 59.018 -0.165 0.000 1.749 19 C CB -0.219 27.347 27.740 -0.289 0.000 1.963 19 C HN 0.489 nan 8.230 nan 0.000 0.501 20 I N 1.754 122.278 120.570 -0.077 0.000 2.354 20 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 20 I C -0.578 175.630 176.117 0.150 0.000 0.989 20 I CA 0.228 61.566 61.300 0.062 0.000 1.188 20 I CB 0.867 38.896 38.000 0.048 0.000 1.342 20 I HN 0.252 nan 8.210 nan 0.000 0.457 21 Q N 4.190 124.084 119.800 0.157 0.000 2.357 21 Q HA 0.226 4.565 4.340 -0.001 0.000 0.266 21 Q C -0.739 175.317 176.000 0.093 0.000 1.021 21 Q CA -0.669 55.207 55.803 0.123 0.000 0.784 21 Q CB 2.363 31.140 28.738 0.065 0.000 1.243 21 Q HN 0.451 nan 8.270 nan 0.000 0.465 22 D N 3.181 123.616 120.400 0.059 0.000 2.358 22 D HA 0.084 4.723 4.640 -0.001 0.000 0.258 22 D C 0.363 176.542 176.300 -0.203 0.000 1.223 22 D CA -0.123 53.753 54.000 -0.208 0.000 0.886 22 D CB 0.390 41.097 40.800 -0.156 0.000 1.120 22 D HN 0.586 nan 8.370 nan 0.000 0.482 23 I N 0.811 121.205 120.570 -0.294 0.000 3.569 23 I HA 0.320 4.489 4.170 -0.001 0.000 0.334 23 I C 1.355 177.337 176.117 -0.225 0.000 1.570 23 I CA -0.719 60.469 61.300 -0.186 0.000 1.082 23 I CB 0.479 38.410 38.000 -0.115 0.000 1.323 23 I HN 0.050 nan 8.210 nan 0.000 0.489 24 R N 1.305 121.615 120.500 -0.317 0.000 2.092 24 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 24 R C 0.995 177.206 176.300 -0.149 0.000 1.119 24 R CA 1.982 57.921 56.100 -0.268 0.000 0.970 24 R CB -0.316 29.789 30.300 -0.326 0.000 0.864 24 R HN 0.595 nan 8.270 nan 0.000 0.440 25 N N -0.628 118.004 118.700 -0.112 0.000 2.236 25 N HA 0.119 4.858 4.740 -0.001 0.000 0.196 25 N C -0.327 175.152 175.510 -0.053 0.000 1.114 25 N CA -0.092 52.919 53.050 -0.066 0.000 0.859 25 N CB 1.245 39.707 38.487 -0.042 0.000 0.982 25 N HN 0.033 nan 8.380 nan 0.000 0.493 26 A N 2.025 124.807 122.820 -0.063 0.000 3.150 26 A HA 0.300 4.620 4.320 -0.001 0.000 0.328 26 A C -2.473 175.076 177.584 -0.059 0.000 1.104 26 A CA -1.282 50.727 52.037 -0.048 0.000 0.937 26 A CB -0.031 18.948 19.000 -0.036 0.000 1.073 26 A HN -0.027 nan 8.150 nan 0.000 0.497 27 P HA 0.192 nan 4.420 nan 0.000 0.276 27 P C -0.004 177.268 177.300 -0.047 0.000 1.235 27 P CA 0.132 63.193 63.100 -0.065 0.000 0.772 27 P CB 1.374 33.036 31.700 -0.062 0.000 0.871 28 V N 3.475 123.362 119.914 -0.046 0.000 2.485 28 V HA 0.115 4.234 4.120 -0.001 0.000 0.287 28 V C 1.722 177.800 176.094 -0.026 0.000 1.022 28 V CA 0.108 62.389 62.300 -0.031 0.000 1.067 28 V CB -0.784 31.022 31.823 -0.028 0.000 0.967 28 V HN 0.817 nan 8.190 nan 0.000 0.479 29 R N 3.919 124.408 120.500 -0.020 0.000 3.563 29 R HA -0.131 4.209 4.340 -0.001 0.000 0.297 29 R C 0.910 177.201 176.300 -0.016 0.000 0.645 29 R CA 1.227 57.318 56.100 -0.016 0.000 1.048 29 R CB -1.946 28.347 30.300 -0.011 0.000 0.914 29 R HN 1.089 nan 8.270 nan 0.000 0.358 30 N N -1.330 117.359 118.700 -0.018 0.000 2.984 30 N HA -0.164 4.575 4.740 -0.001 0.000 0.227 30 N C -0.596 174.903 175.510 -0.019 0.000 0.903 30 N CA 1.707 54.747 53.050 -0.017 0.000 0.995 30 N CB -0.530 37.950 38.487 -0.012 0.000 1.065 30 N HN 0.877 nan 8.380 nan 0.000 0.585 31 R N -0.249 120.237 120.500 -0.023 0.000 2.637 31 R HA 0.487 4.827 4.340 -0.001 0.000 0.291 31 R C 0.546 176.825 176.300 -0.035 0.000 0.963 31 R CA -0.060 56.025 56.100 -0.026 0.000 0.901 31 R CB 1.361 31.646 30.300 -0.024 0.000 1.160 31 R HN 0.194 nan 8.270 nan 0.000 0.457 32 S N -0.292 115.387 115.700 -0.035 0.000 2.710 32 S HA 0.009 4.478 4.470 -0.001 0.000 0.224 32 S C 0.365 174.932 174.600 -0.055 0.000 0.948 32 S CA -0.499 57.675 58.200 -0.044 0.000 0.949 32 S CB -0.148 63.031 63.200 -0.036 0.000 0.778 32 S HN 0.511 nan 8.310 nan 0.000 0.498 33 T N 2.550 117.071 114.554 -0.055 0.000 2.916 33 T HA 0.174 4.524 4.350 -0.001 0.000 0.303 33 T C 0.802 175.435 174.700 -0.112 0.000 1.025 33 T CA -0.116 61.948 62.100 -0.059 0.000 1.142 33 T CB 1.172 70.015 68.868 -0.041 0.000 0.947 33 T HN 0.419 nan 8.240 nan 0.000 0.544 34 Q N 0.545 120.254 119.800 -0.152 0.000 2.462 34 Q HA 0.265 4.604 4.340 -0.001 0.000 0.224 34 Q C -0.468 175.136 176.000 -0.660 0.000 0.911 34 Q CA 0.498 56.061 55.803 -0.399 0.000 0.925 34 Q CB 0.547 29.027 28.738 -0.430 0.000 1.063 34 Q HN 0.645 nan 8.270 nan 0.000 0.572 35 F N 0.748 120.635 119.950 -0.104 0.000 2.520 35 F HA 0.421 4.946 4.527 -0.003 0.000 0.322 35 F C -0.256 175.535 175.800 -0.015 0.000 1.103 35 F CA -0.982 56.977 58.000 -0.068 0.000 0.926 35 F CB 1.680 40.681 39.000 0.003 0.000 1.154 35 F HN -0.215 nan 8.300 nan 0.000 0.453 36 Q N 2.686 122.589 119.800 0.172 0.000 2.274 36 Q HA 0.537 4.876 4.340 -0.001 0.000 0.260 36 Q C -1.030 175.048 176.000 0.129 0.000 0.974 36 Q CA -0.960 54.909 55.803 0.111 0.000 0.876 36 Q CB 2.704 31.474 28.738 0.054 0.000 1.297 36 Q HN 0.595 nan 8.270 nan 0.000 0.446 37 L N 2.006 123.289 121.223 0.099 0.000 2.295 37 L HA 0.288 4.627 4.340 -0.001 0.000 0.288 37 L C 0.083 176.982 176.870 0.048 0.000 1.079 37 L CA -0.461 54.427 54.840 0.080 0.000 0.830 37 L CB 0.562 42.663 42.059 0.071 0.000 1.200 37 L HN 0.655 nan 8.230 nan 0.000 0.438 38 A N 4.300 127.141 122.820 0.034 0.000 2.805 38 A HA 0.145 4.464 4.320 -0.001 0.000 0.301 38 A C 1.383 178.979 177.584 0.019 0.000 1.557 38 A CA -0.468 51.583 52.037 0.023 0.000 1.254 38 A CB -0.021 18.987 19.000 0.014 0.000 1.114 38 A HN 0.900 nan 8.150 nan 0.000 0.553 39 Q N 1.643 121.459 119.800 0.026 0.000 2.124 39 Q HA -0.272 4.068 4.340 -0.001 0.000 0.202 39 Q C 1.288 177.310 176.000 0.038 0.000 0.977 39 Q CA 1.893 57.716 55.803 0.034 0.000 0.850 39 Q CB -0.291 28.466 28.738 0.033 0.000 0.901 39 Q HN 0.844 nan 8.270 nan 0.000 0.429 40 Q N 0.380 120.196 119.800 0.027 0.000 2.079 40 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 40 Q C 1.836 177.857 176.000 0.036 0.000 0.974 40 Q CA 1.252 57.071 55.803 0.026 0.000 0.840 40 Q CB -0.079 28.666 28.738 0.012 0.000 0.898 40 Q HN 0.500 nan 8.270 nan 0.000 0.430 41 N N 0.697 119.414 118.700 0.027 0.000 2.166 41 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 41 N C 1.690 177.229 175.510 0.048 0.000 1.019 41 N CA 1.227 54.294 53.050 0.029 0.000 0.856 41 N CB -0.137 38.350 38.487 -0.000 0.000 0.993 41 N HN 0.273 nan 8.380 nan 0.000 0.426 42 M N 0.162 119.782 119.600 0.034 0.000 2.132 42 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 42 M C 1.947 178.321 176.300 0.123 0.000 1.065 42 M CA 1.153 56.478 55.300 0.042 0.000 1.122 42 M CB -0.211 32.403 32.600 0.023 0.000 1.365 42 M HN 0.046 nan 8.290 nan 0.000 0.411 43 L N -0.435 120.873 121.223 0.141 0.000 2.056 43 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 43 L C 2.848 179.835 176.870 0.195 0.000 1.078 43 L CA 0.969 55.943 54.840 0.223 0.000 0.749 43 L CB -0.859 41.300 42.059 0.165 0.000 0.901 43 L HN 0.295 nan 8.230 nan 0.000 0.433 44 A N -0.516 122.381 122.820 0.127 0.000 1.883 44 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 44 A C 2.170 179.824 177.584 0.117 0.000 1.186 44 A CA 1.858 53.955 52.037 0.100 0.000 0.624 44 A CB -0.881 18.160 19.000 0.070 0.000 0.822 44 A HN 0.467 nan 8.150 nan 0.000 0.444 45 Y N 0.548 120.838 120.300 -0.016 0.000 2.114 45 Y HA -0.144 4.405 4.550 -0.001 0.000 0.284 45 Y C 2.821 178.672 175.900 -0.082 0.000 1.119 45 Y CA 2.456 60.520 58.100 -0.060 0.000 1.108 45 Y CB -0.560 37.846 38.460 -0.090 0.000 0.995 45 Y HN 0.282 nan 8.280 nan 0.000 0.491 46 T N 0.085 114.711 114.554 0.119 0.000 2.746 46 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 46 T C 0.725 175.230 174.700 -0.326 0.000 1.039 46 T CA 1.688 63.675 62.100 -0.189 0.000 1.142 46 T CB -0.373 68.284 68.868 -0.352 0.000 0.866 46 T HN 0.235 nan 8.240 nan 0.000 0.444 47 F N 0.314 120.350 119.950 0.144 0.000 2.698 47 F HA 0.436 4.961 4.527 -0.002 0.000 0.304 47 F C 1.939 177.763 175.800 0.040 0.000 1.108 47 F CA -1.158 56.904 58.000 0.103 0.000 1.263 47 F CB -0.510 38.551 39.000 0.100 0.000 1.013 47 F HN 0.108 nan 8.300 nan 0.000 0.532 48 G N 1.031 109.907 108.800 0.126 0.000 2.606 48 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 48 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 48 G C 1.231 176.160 174.900 0.049 0.000 1.152 48 G CA 1.547 46.679 45.100 0.055 0.000 0.765 48 G HN 0.525 nan 8.290 nan 0.000 0.595 49 E N -1.050 119.180 120.200 0.050 0.000 2.758 49 E HA 0.368 4.718 4.350 -0.001 0.000 0.215 49 E C -0.757 175.889 176.600 0.076 0.000 0.985 49 E CA -0.230 56.197 56.400 0.045 0.000 1.102 49 E CB 1.050 30.757 29.700 0.011 0.000 1.042 49 E HN 0.176 nan 8.360 nan 0.000 0.480 50 V N 2.794 122.792 119.914 0.141 0.000 2.447 50 V HA 0.234 4.353 4.120 -0.001 0.000 0.292 50 V C -0.721 175.507 176.094 0.223 0.000 1.021 50 V CA -0.771 61.629 62.300 0.167 0.000 0.850 50 V CB 1.583 33.488 31.823 0.137 0.000 1.005 50 V HN 0.240 nan 8.190 nan 0.000 0.426 51 I N 7.205 127.860 120.570 0.141 0.000 2.297 51 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 51 I C -2.275 173.951 176.117 0.182 0.000 1.033 51 I CA -3.045 58.320 61.300 0.108 0.000 1.253 51 I CB 1.204 39.252 38.000 0.081 0.000 1.396 51 I HN 0.333 nan 8.210 nan 0.000 0.476 52 P HA 0.190 nan 4.420 nan 0.000 0.266 52 P C 0.973 178.375 177.300 0.171 0.000 1.195 52 P CA 0.619 63.784 63.100 0.108 0.000 0.768 52 P CB 0.731 32.500 31.700 0.115 0.000 0.838 53 G N 1.372 110.220 108.800 0.080 0.000 2.253 53 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.251 53 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.251 53 G C 0.387 175.130 174.900 -0.262 0.000 0.998 53 G CA -0.102 44.978 45.100 -0.032 0.000 0.621 53 G HN 0.481 nan 8.290 nan 0.000 0.524 54 F N 1.489 121.517 119.950 0.129 0.000 2.805 54 F HA 0.745 5.271 4.527 -0.002 0.000 0.317 54 F C 1.262 177.110 175.800 0.080 0.000 1.146 54 F CA 0.165 58.244 58.000 0.132 0.000 1.265 54 F CB 0.575 39.639 39.000 0.107 0.000 0.992 54 F HN 0.468 nan 8.300 nan 0.000 0.511 55 A N -0.047 122.866 122.820 0.155 0.000 3.981 55 A HA 0.689 5.008 4.320 -0.001 0.000 0.153 55 A C 0.397 178.007 177.584 0.043 0.000 1.090 55 A CA -0.049 52.041 52.037 0.089 0.000 0.990 55 A CB -0.379 18.645 19.000 0.041 0.000 1.553 55 A HN 0.112 nan 8.150 nan 0.000 0.696 56 S N -0.639 115.070 115.700 0.014 0.000 2.579 56 S HA 0.423 4.893 4.470 -0.001 0.000 0.275 56 S C 1.047 175.645 174.600 -0.004 0.000 1.345 56 S CA 0.064 58.267 58.200 0.006 0.000 1.031 56 S CB 1.152 64.356 63.200 0.006 0.000 0.892 56 S HN 1.659 nan 8.310 nan 0.000 0.529 57 A N 2.900 125.716 122.820 -0.007 0.000 1.972 57 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 57 A C 2.187 179.771 177.584 -0.001 0.000 1.169 57 A CA 1.555 53.581 52.037 -0.017 0.000 0.635 57 A CB -1.725 17.261 19.000 -0.023 0.000 0.810 57 A HN 1.153 nan 8.150 nan 0.000 0.446 58 G N 0.260 109.067 108.800 0.012 0.000 2.446 58 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 58 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 58 G C 1.507 176.427 174.900 0.033 0.000 1.168 58 G CA 1.256 46.374 45.100 0.031 0.000 0.771 58 G HN 0.494 nan 8.290 nan 0.000 0.551 59 I N 0.891 121.456 120.570 -0.008 0.000 2.353 59 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 59 I C 2.366 178.479 176.117 -0.006 0.000 1.119 59 I CA 0.627 61.890 61.300 -0.061 0.000 1.417 59 I CB -0.197 37.672 38.000 -0.219 0.000 1.078 59 I HN 0.044 nan 8.210 nan 0.000 0.421 60 N N 1.082 119.780 118.700 -0.002 0.000 2.166 60 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 60 N C 1.732 177.253 175.510 0.018 0.000 1.019 60 N CA 1.614 54.668 53.050 0.007 0.000 0.856 60 N CB -0.519 37.961 38.487 -0.013 0.000 0.993 60 N HN 0.403 nan 8.380 nan 0.000 0.426 61 G N -0.594 108.221 108.800 0.024 0.000 3.126 61 G HA2 0.131 4.090 3.960 -0.001 0.000 0.224 61 G HA3 0.131 4.090 3.960 -0.001 0.000 0.224 61 G C 0.484 175.422 174.900 0.063 0.000 1.142 61 G CA -0.395 44.725 45.100 0.034 0.000 0.759 61 G HN 0.171 nan 8.290 nan 0.000 0.550 62 M N 1.521 121.172 119.600 0.085 0.000 2.252 62 M HA 0.108 4.587 4.480 -0.001 0.000 0.333 62 M C -0.075 176.319 176.300 0.157 0.000 1.111 62 M CA -0.222 55.155 55.300 0.128 0.000 1.140 62 M CB 0.655 33.357 32.600 0.170 0.000 1.538 62 M HN 0.024 nan 8.290 nan 0.000 0.448 63 D N 2.849 123.342 120.400 0.155 0.000 2.412 63 D HA -0.125 4.514 4.640 -0.001 0.000 0.257 63 D C 0.373 176.819 176.300 0.244 0.000 1.217 63 D CA 0.229 54.326 54.000 0.161 0.000 0.897 63 D CB 0.456 41.327 40.800 0.118 0.000 1.132 63 D HN 0.684 nan 8.370 nan 0.000 0.493 64 Y N 5.372 125.723 120.300 0.086 0.000 2.298 64 Y HA -0.221 4.330 4.550 0.001 0.000 0.287 64 Y C 2.091 178.045 175.900 0.090 0.000 1.164 64 Y CA 1.421 59.584 58.100 0.104 0.000 1.229 64 Y CB 0.021 38.540 38.460 0.099 0.000 0.977 64 Y HN 0.510 nan 8.280 nan 0.000 0.538 65 R N -0.376 120.174 120.500 0.083 0.000 2.096 65 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 65 R C 1.690 178.000 176.300 0.017 0.000 1.127 65 R CA 1.522 57.601 56.100 -0.034 0.000 0.968 65 R CB -0.224 30.061 30.300 -0.024 0.000 0.861 65 R HN 0.345 nan 8.270 nan 0.000 0.440 66 D N -0.020 120.437 120.400 0.095 0.000 2.234 66 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 66 D C 1.980 178.418 176.300 0.231 0.000 0.962 66 D CA 0.693 54.766 54.000 0.120 0.000 0.855 66 D CB -0.033 40.841 40.800 0.124 0.000 0.951 66 D HN 0.003 nan 8.370 nan 0.000 0.500 67 V N 1.946 122.063 119.914 0.338 0.000 2.220 67 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 67 V C 2.473 178.829 176.094 0.438 0.000 1.049 67 V CA 1.179 63.803 62.300 0.539 0.000 1.003 67 V CB -0.317 31.820 31.823 0.525 0.000 0.634 67 V HN 0.159 nan 8.190 nan 0.000 0.444 68 I N 1.154 121.801 120.570 0.127 0.000 2.454 68 I HA -0.130 4.039 4.170 -0.001 0.000 0.254 68 I C 2.495 178.663 176.117 0.084 0.000 1.156 68 I CA 1.887 63.214 61.300 0.044 0.000 1.433 68 I CB -1.874 35.994 38.000 -0.221 0.000 1.082 68 I HN 0.433 nan 8.210 nan 0.000 0.432 69 G N 0.194 109.025 108.800 0.052 0.000 2.572 69 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 69 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 69 G C 1.796 176.705 174.900 0.015 0.000 1.133 69 G CA 0.193 45.306 45.100 0.021 0.000 0.791 69 G HN 0.193 nan 8.290 nan 0.000 0.538 70 R N 1.452 121.972 120.500 0.032 0.000 2.083 70 R HA -0.032 4.308 4.340 -0.001 0.000 0.237 70 R C -0.167 176.065 176.300 -0.114 0.000 1.137 70 R CA 1.332 57.351 56.100 -0.135 0.000 0.951 70 R CB -1.320 28.738 30.300 -0.403 0.000 0.851 70 R HN 0.280 nan 8.270 nan 0.000 0.434 71 P HA -0.089 nan 4.420 nan 0.000 0.217 71 P C 1.201 178.492 177.300 -0.015 0.000 1.150 71 P CA 1.006 64.105 63.100 -0.003 0.000 0.832 71 P CB 0.033 31.794 31.700 0.101 0.000 0.787 72 V N 0.030 119.943 119.914 -0.002 0.000 2.427 72 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 72 V C 2.458 178.528 176.094 -0.039 0.000 1.051 72 V CA 1.753 64.049 62.300 -0.007 0.000 1.048 72 V CB -1.033 30.794 31.823 0.007 0.000 0.666 72 V HN 0.215 nan 8.190 nan 0.000 0.456 73 E N 0.490 120.652 120.200 -0.062 0.000 2.077 73 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 73 E C 2.029 178.541 176.600 -0.148 0.000 0.989 73 E CA 1.726 58.068 56.400 -0.098 0.000 0.800 73 E CB -0.176 29.460 29.700 -0.105 0.000 0.746 73 E HN 0.730 nan 8.360 nan 0.000 0.452 74 N N -0.235 118.399 118.700 -0.110 0.000 2.166 74 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 74 N C 1.827 177.242 175.510 -0.159 0.000 1.019 74 N CA 0.721 53.743 53.050 -0.046 0.000 0.856 74 N CB -0.088 38.444 38.487 0.076 0.000 0.993 74 N HN 0.161 nan 8.380 nan 0.000 0.426 75 A N 0.631 123.351 122.820 -0.167 0.000 1.930 75 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 75 A C 2.349 179.760 177.584 -0.289 0.000 1.175 75 A CA 0.971 52.886 52.037 -0.204 0.000 0.627 75 A CB -0.509 18.437 19.000 -0.090 0.000 0.815 75 A HN 0.088 nan 8.150 nan 0.000 0.443 76 V N -0.387 119.409 119.914 -0.198 0.000 2.379 76 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 76 V C 2.726 178.577 176.094 -0.405 0.000 1.044 76 V CA 2.341 64.544 62.300 -0.161 0.000 1.036 76 V CB -1.081 30.764 31.823 0.037 0.000 0.664 76 V HN 0.602 nan 8.190 nan 0.000 0.453 77 T N -0.438 113.822 114.554 -0.490 0.000 2.607 77 T HA -0.301 4.048 4.350 -0.001 0.000 0.267 77 T C 1.870 176.047 174.700 -0.872 0.000 1.049 77 T CA 2.078 63.682 62.100 -0.827 0.000 1.162 77 T CB -0.295 67.835 68.868 -1.230 0.000 0.863 77 T HN 0.565 nan 8.240 nan 0.000 0.424 78 E N 0.301 120.116 120.200 -0.641 0.000 2.058 78 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 78 E C 2.504 178.780 176.600 -0.540 0.000 0.997 78 E CA 1.293 57.399 56.400 -0.490 0.000 0.801 78 E CB -0.476 28.945 29.700 -0.464 0.000 0.746 78 E HN 0.539 nan 8.360 nan 0.000 0.450 79 G N 0.080 108.384 108.800 -0.825 0.000 2.418 79 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 79 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 79 G C 1.701 176.224 174.900 -0.628 0.000 1.158 79 G CA 1.667 46.060 45.100 -1.178 0.000 0.771 79 G HN 0.457 nan 8.290 nan 0.000 0.545 80 T N -1.594 112.677 114.554 -0.472 0.000 2.812 80 T HA -0.079 4.270 4.350 -0.001 0.000 0.264 80 T C 2.127 176.888 174.700 0.102 0.000 1.042 80 T CA 1.445 63.522 62.100 -0.039 0.000 1.140 80 T CB -0.438 68.444 68.868 0.024 0.000 0.870 80 T HN 0.279 nan 8.240 nan 0.000 0.445 81 H N 0.593 119.610 119.070 -0.089 0.000 2.321 81 H HA 0.184 4.739 4.556 -0.001 0.000 0.300 81 H C 1.839 177.166 175.328 -0.002 0.000 1.087 81 H CA 0.805 56.856 56.048 0.005 0.000 1.319 81 H CB -0.818 29.008 29.762 0.106 0.000 1.379 81 H HN 0.505 nan 8.280 nan 0.000 0.501 82 F N -1.197 118.573 119.950 -0.300 0.000 2.416 82 F HA -0.005 4.521 4.527 -0.001 0.000 0.296 82 F C 0.945 176.242 175.800 -0.839 0.000 1.099 82 F CA 0.402 58.004 58.000 -0.664 0.000 1.427 82 F CB 0.232 38.623 39.000 -1.016 0.000 1.079 82 F HN 0.037 nan 8.300 nan 0.000 0.536 83 F N -1.269 118.754 119.950 0.123 0.000 2.781 83 F HA 0.316 4.843 4.527 -0.001 0.000 0.322 83 F C 0.979 176.827 175.800 0.080 0.000 1.108 83 F CA -0.792 57.271 58.000 0.106 0.000 1.179 83 F CB -0.143 38.915 39.000 0.097 0.000 1.072 83 F HN -0.309 nan 8.300 nan 0.000 0.545 84 R N 0.500 121.092 120.500 0.153 0.000 3.869 84 R HA -0.272 4.068 4.340 -0.001 0.000 0.424 84 R C 0.473 176.859 176.300 0.144 0.000 0.241 84 R CA 1.860 58.028 56.100 0.112 0.000 1.351 84 R CB -1.526 28.817 30.300 0.072 0.000 0.979 84 R HN 0.181 nan 8.270 nan 0.000 0.572 85 D N 1.175 121.645 120.400 0.118 0.000 2.347 85 D HA -0.018 4.622 4.640 -0.001 0.000 0.215 85 D C 1.167 177.539 176.300 0.119 0.000 0.976 85 D CA 1.108 55.168 54.000 0.101 0.000 0.884 85 D CB -0.286 40.557 40.800 0.071 0.000 0.915 85 D HN 0.327 nan 8.370 nan 0.000 0.526 86 D N 0.083 120.589 120.400 0.176 0.000 2.194 86 D HA -0.078 4.561 4.640 -0.001 0.000 0.204 86 D C 0.579 176.977 176.300 0.162 0.000 0.964 86 D CA 0.072 54.203 54.000 0.220 0.000 0.846 86 D CB -0.252 40.754 40.800 0.343 0.000 0.962 86 D HN 0.102 nan 8.370 nan 0.000 0.490 87 F N 1.861 121.716 119.950 -0.158 0.000 2.495 87 F HA 0.271 4.800 4.527 0.002 0.000 0.370 87 F C 0.571 176.221 175.800 -0.249 0.000 1.117 87 F CA -0.065 57.594 58.000 -0.569 0.000 1.060 87 F CB -0.414 38.358 39.000 -0.380 0.000 1.065 87 F HN -0.212 nan 8.300 nan 0.000 0.571 88 R N 4.539 124.658 120.500 -0.635 0.000 2.534 88 R HA 0.825 5.164 4.340 -0.001 0.000 0.301 88 R C -1.926 174.033 176.300 -0.569 0.000 0.961 88 R CA -0.589 55.212 56.100 -0.500 0.000 0.871 88 R CB 1.332 31.551 30.300 -0.135 0.000 1.170 88 R HN 0.533 nan 8.270 nan 0.000 0.446 89 V N 3.038 122.608 119.914 -0.573 0.000 2.577 89 V HA 0.292 4.411 4.120 -0.001 0.000 0.303 89 V C -0.443 175.551 176.094 -0.166 0.000 1.042 89 V CA -1.062 61.050 62.300 -0.314 0.000 0.872 89 V CB 1.921 33.553 31.823 -0.319 0.000 0.998 89 V HN 1.019 nan 8.190 nan 0.000 0.423 90 D N 2.672 123.017 120.400 -0.091 0.000 2.488 90 D HA -0.029 4.610 4.640 -0.001 0.000 0.238 90 D C 1.400 177.672 176.300 -0.048 0.000 1.138 90 D CA 0.737 54.701 54.000 -0.060 0.000 0.873 90 D CB 1.505 42.283 40.800 -0.037 0.000 1.183 90 D HN 0.597 nan 8.370 nan 0.000 0.458 91 S N 3.420 119.095 115.700 -0.042 0.000 2.408 91 S HA -0.281 4.188 4.470 -0.001 0.000 0.241 91 S C 1.429 176.020 174.600 -0.016 0.000 1.080 91 S CA 1.773 59.956 58.200 -0.027 0.000 1.109 91 S CB -0.110 63.076 63.200 -0.024 0.000 0.966 91 S HN 0.534 nan 8.310 nan 0.000 0.449 92 N N 1.030 119.722 118.700 -0.013 0.000 2.453 92 N HA 0.114 4.854 4.740 -0.001 0.000 0.183 92 N C 1.577 177.088 175.510 0.001 0.000 1.041 92 N CA 1.011 54.059 53.050 -0.004 0.000 0.900 92 N CB -0.634 37.851 38.487 -0.003 0.000 0.961 92 N HN 0.519 nan 8.380 nan 0.000 0.443 93 A N 0.947 123.766 122.820 -0.002 0.000 1.898 93 A HA -0.036 4.283 4.320 -0.001 0.000 0.214 93 A C 2.095 179.688 177.584 0.014 0.000 1.183 93 A CA 1.043 53.085 52.037 0.008 0.000 0.622 93 A CB -0.182 18.823 19.000 0.008 0.000 0.824 93 A HN 0.150 nan 8.150 nan 0.000 0.444 94 K N 0.039 120.443 120.400 0.008 0.000 2.097 94 K HA -0.005 4.315 4.320 -0.001 0.000 0.205 94 K C 2.263 178.869 176.600 0.010 0.000 1.050 94 K CA 1.060 57.354 56.287 0.011 0.000 0.938 94 K CB -0.315 32.187 32.500 0.002 0.000 0.718 94 K HN 0.426 nan 8.250 nan 0.000 0.442 95 A N 2.048 124.872 122.820 0.007 0.000 1.865 95 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 95 A C 2.125 179.721 177.584 0.020 0.000 1.191 95 A CA 1.648 53.691 52.037 0.009 0.000 0.623 95 A CB -0.414 18.590 19.000 0.007 0.000 0.826 95 A HN 0.088 nan 8.150 nan 0.000 0.444 96 K N -0.024 120.389 120.400 0.022 0.000 2.002 96 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 96 K C 1.995 178.615 176.600 0.033 0.000 1.048 96 K CA 1.941 58.245 56.287 0.028 0.000 0.930 96 K CB -0.692 31.822 32.500 0.024 0.000 0.714 96 K HN 0.258 nan 8.250 nan 0.000 0.438 97 V N 1.612 121.544 119.914 0.030 0.000 2.358 97 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 97 V C 2.615 178.733 176.094 0.041 0.000 1.047 97 V CA 1.906 64.227 62.300 0.035 0.000 1.035 97 V CB -0.860 30.984 31.823 0.036 0.000 0.658 97 V HN 0.439 nan 8.190 nan 0.000 0.452 98 A N 0.516 123.356 122.820 0.034 0.000 1.940 98 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 98 A C 2.386 180.001 177.584 0.052 0.000 1.176 98 A CA 1.992 54.047 52.037 0.031 0.000 0.631 98 A CB -1.136 17.867 19.000 0.005 0.000 0.814 98 A HN 0.534 nan 8.150 nan 0.000 0.446 99 G N -0.184 108.652 108.800 0.060 0.000 2.414 99 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 99 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 99 G C 1.104 176.061 174.900 0.095 0.000 1.188 99 G CA 1.166 46.329 45.100 0.105 0.000 0.783 99 G HN 0.453 nan 8.290 nan 0.000 0.537 100 D N 0.426 120.855 120.400 0.049 0.000 2.178 100 D HA -0.047 4.592 4.640 -0.001 0.000 0.201 100 D C 2.449 178.737 176.300 -0.020 0.000 0.980 100 D CA 0.342 54.347 54.000 0.008 0.000 0.842 100 D CB -0.105 40.700 40.800 0.009 0.000 0.948 100 D HN 0.369 nan 8.370 nan 0.000 0.472 101 I N 0.133 120.717 120.570 0.023 0.000 2.202 101 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 101 I C 2.140 178.251 176.117 -0.011 0.000 1.091 101 I CA 0.489 61.805 61.300 0.025 0.000 1.368 101 I CB -0.165 37.889 38.000 0.091 0.000 1.058 101 I HN -0.090 nan 8.210 nan 0.000 0.410 102 F N 1.984 121.834 119.950 -0.166 0.000 2.063 102 F HA -0.360 4.168 4.527 0.001 0.000 0.298 102 F C 2.513 178.051 175.800 -0.436 0.000 1.105 102 F CA 2.462 60.307 58.000 -0.259 0.000 1.215 102 F CB -0.655 38.245 39.000 -0.166 0.000 0.972 102 F HN 0.186 nan 8.300 nan 0.000 0.483 103 E N -0.089 119.789 120.200 -0.537 0.000 2.046 103 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 103 E C 2.406 178.554 176.600 -0.753 0.000 0.982 103 E CA 1.523 57.326 56.400 -0.994 0.000 0.800 103 E CB -0.360 29.104 29.700 -0.393 0.000 0.756 103 E HN 0.522 nan 8.360 nan 0.000 0.449 104 I N 0.468 120.810 120.570 -0.380 0.000 2.179 104 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 104 I C 2.363 178.307 176.117 -0.288 0.000 1.088 104 I CA 0.752 61.891 61.300 -0.269 0.000 1.357 104 I CB -0.056 37.852 38.000 -0.153 0.000 1.051 104 I HN 0.076 nan 8.210 nan 0.000 0.409 105 V N -0.258 119.482 119.914 -0.289 0.000 2.358 105 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 105 V C 2.499 178.468 176.094 -0.208 0.000 1.047 105 V CA 2.000 64.132 62.300 -0.279 0.000 1.035 105 V CB -0.507 31.120 31.823 -0.327 0.000 0.658 105 V HN 0.358 nan 8.190 nan 0.000 0.452 106 S N 0.344 115.855 115.700 -0.315 0.000 2.370 106 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 106 S C 2.207 176.679 174.600 -0.215 0.000 1.033 106 S CA 1.826 59.871 58.200 -0.258 0.000 1.011 106 S CB -0.311 62.455 63.200 -0.724 0.000 0.852 106 S HN 0.648 nan 8.310 nan 0.000 0.457 107 S N 1.673 117.170 115.700 -0.337 0.000 2.399 107 S HA -0.002 4.467 4.470 -0.001 0.000 0.231 107 S C 2.184 176.770 174.600 -0.025 0.000 1.022 107 S CA 0.857 58.983 58.200 -0.124 0.000 0.983 107 S CB -0.429 62.694 63.200 -0.128 0.000 0.803 107 S HN 0.604 nan 8.310 nan 0.000 0.480 108 A N 1.392 124.160 122.820 -0.085 0.000 1.898 108 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 108 A C 2.335 179.933 177.584 0.024 0.000 1.181 108 A CA 1.346 53.352 52.037 -0.050 0.000 0.620 108 A CB -0.920 17.995 19.000 -0.142 0.000 0.819 108 A HN 0.332 nan 8.150 nan 0.000 0.442 109 V N -0.010 119.926 119.914 0.037 0.000 2.287 109 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 109 V C 2.640 178.823 176.094 0.148 0.000 1.053 109 V CA 2.441 64.836 62.300 0.157 0.000 1.027 109 V CB -0.772 31.147 31.823 0.159 0.000 0.646 109 V HN 0.581 nan 8.190 nan 0.000 0.447 110 M N -1.411 118.232 119.600 0.072 0.000 2.229 110 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 110 M C 2.126 178.553 176.300 0.211 0.000 1.063 110 M CA 1.852 57.175 55.300 0.037 0.000 1.114 110 M CB -0.375 32.054 32.600 -0.286 0.000 1.387 110 M HN 0.630 nan 8.290 nan 0.000 0.420 111 W N 1.789 123.085 121.300 -0.006 0.000 2.355 111 W HA -0.219 4.440 4.660 -0.001 0.000 0.309 111 W C 1.580 178.083 176.519 -0.026 0.000 1.206 111 W CA 1.720 59.073 57.345 0.015 0.000 1.284 111 W CB -0.530 28.908 29.460 -0.036 0.000 1.145 111 W HN 0.266 nan 8.180 nan 0.000 0.502 112 N N 0.249 118.957 118.700 0.014 0.000 2.188 112 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 112 N C 1.801 177.216 175.510 -0.159 0.000 1.018 112 N CA 1.983 54.811 53.050 -0.370 0.000 0.858 112 N CB -1.160 36.556 38.487 -1.284 0.000 0.989 112 N HN 0.069 nan 8.380 nan 0.000 0.426 113 C N 0.811 120.174 119.300 0.106 0.000 2.413 113 C HA -0.048 4.412 4.460 -0.001 0.000 0.276 113 C C 2.839 178.024 174.990 0.325 0.000 1.236 113 C CA 0.701 59.888 59.018 0.281 0.000 1.735 113 C CB -1.336 26.348 27.740 -0.094 0.000 2.031 113 C HN 0.486 nan 8.230 nan 0.000 0.474 114 A N 0.654 123.591 122.820 0.195 0.000 1.917 114 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 114 A C 2.355 180.017 177.584 0.130 0.000 1.182 114 A CA 2.433 54.548 52.037 0.131 0.000 0.633 114 A CB -0.925 18.070 19.000 -0.007 0.000 0.819 114 A HN 0.623 nan 8.150 nan 0.000 0.448 115 A N -0.620 122.188 122.820 -0.019 0.000 1.873 115 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 115 A C 2.252 179.869 177.584 0.054 0.000 1.186 115 A CA 1.747 53.760 52.037 -0.040 0.000 0.616 115 A CB -0.501 18.431 19.000 -0.114 0.000 0.823 115 A HN 0.538 nan 8.150 nan 0.000 0.442 116 R N -1.236 119.319 120.500 0.090 0.000 2.083 116 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 116 R C 2.198 178.603 176.300 0.175 0.000 1.137 116 R CA 1.787 57.901 56.100 0.023 0.000 0.951 116 R CB -0.422 29.834 30.300 -0.074 0.000 0.851 116 R HN 0.832 nan 8.270 nan 0.000 0.434 117 W N 1.717 123.133 121.300 0.194 0.000 2.333 117 W HA -0.255 4.404 4.660 -0.000 0.000 0.316 117 W C 1.191 177.783 176.519 0.123 0.000 1.215 117 W CA 1.708 59.195 57.345 0.237 0.000 1.278 117 W CB -0.586 28.978 29.460 0.174 0.000 1.154 117 W HN 0.169 nan 8.180 nan 0.000 0.486 118 N N 0.503 119.342 118.700 0.232 0.000 2.069 118 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 118 N C 2.017 177.513 175.510 -0.024 0.000 1.031 118 N CA 2.195 55.295 53.050 0.083 0.000 0.852 118 N CB -1.157 37.419 38.487 0.148 0.000 1.018 118 N HN 0.159 nan 8.380 nan 0.000 0.423 119 S N 0.330 116.033 115.700 0.005 0.000 2.400 119 S HA -0.094 4.376 4.470 -0.001 0.000 0.232 119 S C 1.864 176.439 174.600 -0.043 0.000 1.025 119 S CA 0.658 58.849 58.200 -0.015 0.000 0.993 119 S CB -0.276 62.915 63.200 -0.015 0.000 0.808 119 S HN 0.247 nan 8.310 nan 0.000 0.478 120 L N 1.418 122.605 121.223 -0.061 0.000 2.005 120 L HA 0.082 4.422 4.340 -0.001 0.000 0.207 120 L C 2.361 179.108 176.870 -0.205 0.000 1.072 120 L CA 1.878 56.665 54.840 -0.088 0.000 0.744 120 L CB -0.676 41.348 42.059 -0.058 0.000 0.895 120 L HN 0.264 nan 8.230 nan 0.000 0.433 121 M N -1.303 118.083 119.600 -0.357 0.000 2.337 121 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 121 M C 1.862 178.065 176.300 -0.160 0.000 1.067 121 M CA 1.148 56.249 55.300 -0.331 0.000 1.074 121 M CB -1.037 31.355 32.600 -0.346 0.000 1.395 121 M HN 0.167 nan 8.290 nan 0.000 0.431 122 V N -1.190 118.659 119.914 -0.108 0.000 3.427 122 V HA 0.303 4.422 4.120 -0.001 0.000 0.305 122 V C 1.334 177.403 176.094 -0.042 0.000 1.412 122 V CA 0.852 63.120 62.300 -0.053 0.000 1.086 122 V CB 0.348 32.159 31.823 -0.021 0.000 0.964 122 V HN 0.684 nan 8.190 nan 0.000 0.439 123 G N 0.823 109.590 108.800 -0.055 0.000 2.195 123 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.224 123 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.224 123 G C 0.414 175.299 174.900 -0.024 0.000 0.990 123 G CA 0.243 45.319 45.100 -0.040 0.000 0.639 123 G HN 0.549 nan 8.290 nan 0.000 0.514 124 E N 1.036 121.224 120.200 -0.020 0.000 2.463 124 E HA 0.412 4.762 4.350 -0.001 0.000 0.191 124 E C 1.615 178.216 176.600 0.003 0.000 1.083 124 E CA 0.257 56.652 56.400 -0.008 0.000 0.872 124 E CB 0.079 29.774 29.700 -0.009 0.000 0.966 124 E HN 1.450 nan 8.360 nan 0.000 0.491 125 G N 2.028 110.836 108.800 0.013 0.000 2.645 125 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.239 125 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.239 125 G C -1.157 173.819 174.900 0.127 0.000 1.331 125 G CA -0.209 44.925 45.100 0.056 0.000 0.890 125 G HN 0.341 nan 8.290 nan 0.000 0.572 126 W N 2.197 123.455 121.300 -0.069 0.000 2.362 126 W HA 0.648 5.307 4.660 -0.002 0.000 0.316 126 W C 0.352 176.854 176.519 -0.029 0.000 1.024 126 W CA -1.035 56.267 57.345 -0.071 0.000 1.270 126 W CB 0.838 30.243 29.460 -0.092 0.000 1.273 126 W HN 0.757 nan 8.180 nan 0.000 0.424 127 R N 1.938 122.119 120.500 -0.531 0.000 2.784 127 R HA 0.043 4.382 4.340 -0.001 0.000 0.266 127 R C 1.171 177.175 176.300 -0.493 0.000 1.044 127 R CA 1.026 56.891 56.100 -0.391 0.000 1.151 127 R CB 0.795 30.910 30.300 -0.309 0.000 1.037 127 R HN 0.554 nan 8.270 nan 0.000 0.478 128 S N -0.869 114.722 115.700 -0.182 0.000 2.817 128 S HA 0.123 4.592 4.470 -0.001 0.000 0.262 128 S C -0.226 174.369 174.600 -0.007 0.000 1.051 128 S CA -0.586 57.583 58.200 -0.051 0.000 1.185 128 S CB 0.727 63.949 63.200 0.036 0.000 1.152 128 S HN 0.359 nan 8.310 nan 0.000 0.653 129 Q N 2.825 122.621 119.800 -0.006 0.000 2.333 129 Q HA 0.601 4.941 4.340 -0.001 0.000 0.268 129 Q C -2.814 173.230 176.000 0.075 0.000 1.007 129 Q CA -1.880 53.936 55.803 0.021 0.000 0.810 129 Q CB 1.510 30.261 28.738 0.021 0.000 1.264 129 Q HN 0.274 nan 8.270 nan 0.000 0.452 130 P HA 0.207 nan 4.420 nan 0.000 0.273 130 P C -0.356 176.925 177.300 -0.033 0.000 1.250 130 P CA -0.442 62.647 63.100 -0.017 0.000 0.793 130 P CB 0.826 32.474 31.700 -0.086 0.000 1.011 131 R N 0.875 121.281 120.500 -0.156 0.000 2.347 131 R HA 0.358 4.697 4.340 -0.001 0.000 0.304 131 R C -0.656 175.483 176.300 -0.268 0.000 1.072 131 R CA 0.280 56.324 56.100 -0.092 0.000 0.980 131 R CB 0.072 30.332 30.300 -0.065 0.000 0.986 131 R HN 0.529 nan 8.270 nan 0.000 0.448 132 Y N -0.784 119.649 120.300 0.222 0.000 2.609 132 Y HA 0.165 4.715 4.550 -0.001 0.000 0.342 132 Y C 0.126 176.173 175.900 0.245 0.000 1.058 132 Y CA -0.807 57.448 58.100 0.258 0.000 1.055 132 Y CB 2.048 40.698 38.460 0.317 0.000 1.292 132 Y HN 0.441 nan 8.280 nan 0.000 0.476 133 S N 2.160 117.997 115.700 0.228 0.000 2.465 133 S HA 0.145 4.614 4.470 -0.001 0.000 0.280 133 S C 0.189 174.527 174.600 -0.437 0.000 1.232 133 S CA -0.554 57.622 58.200 -0.040 0.000 1.066 133 S CB -0.057 63.132 63.200 -0.018 0.000 0.929 133 S HN 0.432 nan 8.310 nan 0.000 0.494 134 R N 4.507 124.562 120.500 -0.741 0.000 2.549 134 R HA -0.028 4.311 4.340 -0.001 0.000 0.336 134 R C -2.118 173.640 176.300 -0.903 0.000 0.891 134 R CA -0.880 54.346 56.100 -1.457 0.000 1.102 134 R CB -0.055 29.749 30.300 -0.827 0.000 0.899 134 R HN 0.376 nan 8.270 nan 0.000 0.407 135 P HA -0.079 nan 4.420 nan 0.000 0.267 135 P C 0.498 177.602 177.300 -0.326 0.000 1.201 135 P CA 0.290 63.139 63.100 -0.418 0.000 0.775 135 P CB 0.652 32.232 31.700 -0.200 0.000 0.854 136 T N -0.177 114.268 114.554 -0.182 0.000 3.031 136 T HA 0.021 4.370 4.350 -0.001 0.000 0.254 136 T C 1.165 175.794 174.700 -0.118 0.000 1.060 136 T CA -0.151 61.861 62.100 -0.146 0.000 1.135 136 T CB -0.635 68.173 68.868 -0.100 0.000 0.896 136 T HN 0.393 nan 8.240 nan 0.000 0.472 137 L N 2.453 123.627 121.223 -0.081 0.000 2.498 137 L HA 0.232 4.571 4.340 -0.001 0.000 0.293 137 L C -0.432 176.372 176.870 -0.109 0.000 1.271 137 L CA -0.285 54.520 54.840 -0.058 0.000 0.831 137 L CB 0.290 42.362 42.059 0.023 0.000 1.091 137 L HN 0.086 nan 8.230 nan 0.000 0.535 138 S N 3.796 119.444 115.700 -0.087 0.000 2.448 138 S HA 0.334 4.803 4.470 -0.001 0.000 0.279 138 S C -2.202 172.322 174.600 -0.128 0.000 1.195 138 S CA -0.865 57.275 58.200 -0.100 0.000 1.051 138 S CB 0.514 63.672 63.200 -0.069 0.000 0.948 138 S HN 0.569 nan 8.310 nan 0.000 0.493 139 P HA 0.113 nan 4.420 nan 0.000 0.266 139 P C -0.395 176.827 177.300 -0.130 0.000 1.186 139 P CA 0.255 63.237 63.100 -0.197 0.000 0.767 139 P CB 0.417 32.015 31.700 -0.169 0.000 0.820 140 S N 2.242 117.866 115.700 -0.128 0.000 2.583 140 S HA 0.329 4.798 4.470 -0.001 0.000 0.294 140 S C -2.355 172.209 174.600 -0.059 0.000 1.121 140 S CA -1.027 57.129 58.200 -0.073 0.000 0.910 140 S CB 1.126 64.299 63.200 -0.046 0.000 1.102 140 S HN 0.198 nan 8.310 nan 0.000 0.451 141 P HA -0.080 nan 4.420 nan 0.000 0.221 141 P C 0.890 178.188 177.300 -0.004 0.000 1.145 141 P CA 0.783 63.871 63.100 -0.019 0.000 0.795 141 P CB 0.033 31.729 31.700 -0.007 0.000 0.775 142 R N -0.246 120.251 120.500 -0.006 0.000 2.276 142 R HA 0.084 4.424 4.340 -0.001 0.000 0.203 142 R C 1.888 178.202 176.300 0.023 0.000 1.017 142 R CA 0.491 56.591 56.100 0.000 0.000 1.010 142 R CB -0.134 30.162 30.300 -0.008 0.000 0.900 142 R HN 0.219 nan 8.270 nan 0.000 0.469 143 R N 0.108 120.640 120.500 0.053 0.000 2.468 143 R HA 0.121 4.460 4.340 -0.001 0.000 0.280 143 R C 0.062 176.544 176.300 0.303 0.000 0.963 143 R CA -0.138 56.048 56.100 0.144 0.000 1.083 143 R CB 0.519 30.911 30.300 0.154 0.000 1.200 143 R HN 0.198 nan 8.270 nan 0.000 0.541 144 Q N 0.919 120.830 119.800 0.185 0.000 2.524 144 Q HA 0.214 4.554 4.340 -0.001 0.000 0.246 144 Q C -0.084 176.004 176.000 0.147 0.000 1.063 144 Q CA 0.117 56.062 55.803 0.236 0.000 0.945 144 Q CB 1.246 30.034 28.738 0.084 0.000 1.292 144 Q HN 0.037 nan 8.270 nan 0.000 0.518 145 V N -2.927 117.049 119.914 0.103 0.000 3.049 145 V HA 0.913 5.033 4.120 -0.001 0.000 0.309 145 V C -1.272 174.747 176.094 -0.124 0.000 1.148 145 V CA -1.087 61.196 62.300 -0.029 0.000 0.990 145 V CB 1.721 33.516 31.823 -0.047 0.000 1.039 145 V HN 0.806 nan 8.190 nan 0.000 0.430 146 A N 2.546 125.254 122.820 -0.187 0.000 2.337 146 A HA 0.887 5.206 4.320 -0.001 0.000 0.329 146 A C -0.680 176.907 177.584 0.005 0.000 1.146 146 A CA -0.764 51.143 52.037 -0.217 0.000 0.800 146 A CB 1.792 20.462 19.000 -0.550 0.000 1.220 146 A HN 1.408 nan 8.150 nan 0.000 0.472 147 V N 3.543 123.524 119.914 0.112 0.000 2.347 147 V HA 0.350 4.469 4.120 -0.001 0.000 0.280 147 V C -0.525 175.759 176.094 0.318 0.000 1.021 147 V CA -0.087 62.323 62.300 0.184 0.000 0.847 147 V CB 0.840 32.793 31.823 0.217 0.000 0.990 147 V HN 0.696 nan 8.190 nan 0.000 0.444 148 L N 4.733 126.066 121.223 0.183 0.000 2.337 148 L HA 0.475 4.814 4.340 -0.001 0.000 0.269 148 L C 0.121 177.024 176.870 0.056 0.000 1.018 148 L CA -0.515 54.434 54.840 0.182 0.000 0.876 148 L CB 1.215 43.367 42.059 0.156 0.000 1.236 148 L HN 0.506 nan 8.230 nan 0.000 0.436 149 N N 4.089 122.822 118.700 0.056 0.000 2.438 149 N HA 0.219 4.959 4.740 -0.001 0.000 0.267 149 N C -0.828 174.595 175.510 -0.145 0.000 1.222 149 N CA 0.195 53.225 53.050 -0.034 0.000 0.930 149 N CB 0.568 39.029 38.487 -0.043 0.000 1.083 149 N HN 0.459 nan 8.380 nan 0.000 0.476 150 L N 5.465 126.548 121.223 -0.234 0.000 2.325 150 L HA 0.532 4.871 4.340 -0.001 0.000 0.279 150 L C -1.732 174.906 176.870 -0.387 0.000 1.054 150 L CA -1.800 52.726 54.840 -0.523 0.000 0.804 150 L CB 1.499 43.293 42.059 -0.443 0.000 1.200 150 L HN 0.455 nan 8.230 nan 0.000 0.436 151 P HA 0.208 nan 4.420 nan 0.000 0.279 151 P C -0.969 176.275 177.300 -0.093 0.000 1.252 151 P CA -0.767 62.175 63.100 -0.263 0.000 0.811 151 P CB 0.690 32.204 31.700 -0.310 0.000 1.035 152 R N 0.698 121.183 120.500 -0.024 0.000 2.583 152 R HA 0.080 4.419 4.340 -0.001 0.000 0.274 152 R C 0.782 177.117 176.300 0.058 0.000 0.998 152 R CA 0.551 56.668 56.100 0.028 0.000 1.081 152 R CB -0.484 29.832 30.300 0.027 0.000 0.940 152 R HN 0.628 nan 8.270 nan 0.000 0.413 153 S N 0.448 116.200 115.700 0.086 0.000 2.372 153 S HA -0.188 4.281 4.470 -0.001 0.000 0.257 153 S C 0.033 174.710 174.600 0.129 0.000 1.282 153 S CA 0.459 58.713 58.200 0.090 0.000 1.305 153 S CB -0.966 62.278 63.200 0.073 0.000 1.614 153 S HN 0.566 nan 8.310 nan 0.000 0.631 154 F N 3.373 123.301 119.950 -0.036 0.000 2.589 154 F HA 0.390 4.916 4.527 -0.002 0.000 0.352 154 F C 0.503 176.307 175.800 0.006 0.000 1.168 154 F CA 0.197 58.171 58.000 -0.043 0.000 1.353 154 F CB 0.485 39.424 39.000 -0.102 0.000 1.116 154 F HN 0.146 nan 8.300 nan 0.000 0.608 155 D N 6.220 126.179 120.400 -0.735 0.000 2.453 155 D HA 0.057 4.697 4.640 -0.001 0.000 0.238 155 D C 0.944 176.687 176.300 -0.928 0.000 1.088 155 D CA -0.532 53.100 54.000 -0.612 0.000 0.854 155 D CB 0.401 40.920 40.800 -0.468 0.000 1.076 155 D HN 0.675 nan 8.370 nan 0.000 0.533 156 W N 3.595 124.669 121.300 -0.377 0.000 2.387 156 W HA -0.136 4.522 4.660 -0.002 0.000 0.272 156 W C 0.464 176.909 176.519 -0.124 0.000 1.224 156 W CA 0.106 57.368 57.345 -0.138 0.000 1.210 156 W CB -1.020 28.486 29.460 0.075 0.000 1.125 156 W HN 0.159 nan 8.180 nan 0.000 0.572 157 V N 2.697 122.153 119.914 -0.763 0.000 2.407 157 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 157 V C 3.039 178.994 176.094 -0.232 0.000 1.055 157 V CA 2.766 64.716 62.300 -0.583 0.000 1.049 157 V CB -1.116 30.282 31.823 -0.709 0.000 0.662 157 V HN 0.427 nan 8.190 nan 0.000 0.455 158 S N 0.004 115.530 115.700 -0.290 0.000 2.462 158 S HA -0.189 4.280 4.470 -0.001 0.000 0.243 158 S C 1.786 176.431 174.600 0.075 0.000 1.003 158 S CA 1.598 59.721 58.200 -0.128 0.000 0.970 158 S CB -0.652 62.426 63.200 -0.203 0.000 0.762 158 S HN 0.588 nan 8.310 nan 0.000 0.510 159 L N 0.210 121.534 121.223 0.169 0.000 2.313 159 L HA 0.262 4.602 4.340 -0.001 0.000 0.214 159 L C 0.928 177.901 176.870 0.171 0.000 1.119 159 L CA 0.179 55.178 54.840 0.264 0.000 0.809 159 L CB -0.394 41.876 42.059 0.351 0.000 0.933 159 L HN 0.286 nan 8.230 nan 0.000 0.449 160 L N 0.572 121.870 121.223 0.125 0.000 2.452 160 L HA 0.128 4.468 4.340 -0.001 0.000 0.267 160 L C 0.331 177.237 176.870 0.059 0.000 1.188 160 L CA -0.607 54.291 54.840 0.096 0.000 0.821 160 L CB 0.806 42.917 42.059 0.087 0.000 1.102 160 L HN -0.125 nan 8.230 nan 0.000 0.470 161 V N 0.473 120.414 119.914 0.045 0.000 2.763 161 V HA 0.032 4.152 4.120 -0.001 0.000 0.306 161 V C -1.695 174.410 176.094 0.019 0.000 1.059 161 V CA -0.977 61.338 62.300 0.026 0.000 1.138 161 V CB 0.091 31.921 31.823 0.012 0.000 0.940 161 V HN 0.658 nan 8.190 nan 0.000 0.489 162 P HA -0.134 nan 4.420 nan 0.000 0.216 162 P C 1.387 178.690 177.300 0.005 0.000 1.150 162 P CA 1.747 64.851 63.100 0.007 0.000 0.843 162 P CB 0.173 31.878 31.700 0.008 0.000 0.787 163 E N -0.210 119.994 120.200 0.006 0.000 2.065 163 E HA -0.188 4.162 4.350 -0.001 0.000 0.201 163 E C 2.144 178.747 176.600 0.006 0.000 1.016 163 E CA 1.917 58.320 56.400 0.005 0.000 0.818 163 E CB -1.379 28.324 29.700 0.004 0.000 0.749 163 E HN 0.172 nan 8.360 nan 0.000 0.453 164 S N 0.823 116.529 115.700 0.010 0.000 2.365 164 S HA -0.258 4.211 4.470 -0.001 0.000 0.225 164 S C 1.968 176.572 174.600 0.006 0.000 1.039 164 S CA 1.517 59.725 58.200 0.015 0.000 1.033 164 S CB -0.354 62.864 63.200 0.030 0.000 0.887 164 S HN 0.304 nan 8.310 nan 0.000 0.447 165 Q N 0.570 120.369 119.800 -0.002 0.000 2.170 165 Q HA -0.158 4.181 4.340 -0.001 0.000 0.203 165 Q C 2.116 178.107 176.000 -0.015 0.000 0.976 165 Q CA 1.197 56.986 55.803 -0.024 0.000 0.858 165 Q CB -0.239 28.480 28.738 -0.032 0.000 0.907 165 Q HN 0.638 nan 8.270 nan 0.000 0.433 166 E N 0.075 120.273 120.200 -0.003 0.000 2.110 166 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 166 E C 2.077 178.688 176.600 0.017 0.000 0.988 166 E CA 1.320 57.723 56.400 0.004 0.000 0.804 166 E CB -0.000 29.703 29.700 0.006 0.000 0.745 166 E HN 0.117 nan 8.360 nan 0.000 0.458 167 V N 1.319 121.243 119.914 0.017 0.000 2.332 167 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 167 V C 2.192 178.324 176.094 0.063 0.000 1.055 167 V CA 1.640 63.957 62.300 0.028 0.000 1.038 167 V CB -0.481 31.345 31.823 0.005 0.000 0.651 167 V HN 0.278 nan 8.190 nan 0.000 0.450 168 I N -0.368 120.232 120.570 0.050 0.000 2.233 168 I HA -0.169 4.000 4.170 -0.001 0.000 0.243 168 I C 2.605 178.781 176.117 0.097 0.000 1.093 168 I CA 1.351 62.705 61.300 0.090 0.000 1.380 168 I CB -0.318 37.684 38.000 0.003 0.000 1.067 168 I HN 0.260 nan 8.210 nan 0.000 0.413 169 E N 0.762 120.980 120.200 0.031 0.000 2.150 169 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 169 E C 2.027 178.642 176.600 0.025 0.000 0.985 169 E CA 0.941 57.347 56.400 0.009 0.000 0.814 169 E CB -0.078 29.613 29.700 -0.016 0.000 0.752 169 E HN 0.322 nan 8.360 nan 0.000 0.466 170 E N -0.763 119.469 120.200 0.053 0.000 2.072 170 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 170 E C 1.841 178.500 176.600 0.098 0.000 0.985 170 E CA 0.790 57.225 56.400 0.059 0.000 0.801 170 E CB -0.188 29.550 29.700 0.063 0.000 0.750 170 E HN 0.286 nan 8.360 nan 0.000 0.452 171 F N 1.931 121.872 119.950 -0.015 0.000 2.126 171 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 171 F C 2.215 178.009 175.800 -0.010 0.000 1.096 171 F CA 1.662 59.656 58.000 -0.010 0.000 1.255 171 F CB -0.137 38.856 39.000 -0.011 0.000 0.997 171 F HN -0.096 nan 8.300 nan 0.000 0.479 172 R N -0.036 120.363 120.500 -0.169 0.000 2.115 172 R HA 0.022 4.361 4.340 -0.001 0.000 0.226 172 R C 2.500 178.692 176.300 -0.180 0.000 1.100 172 R CA 0.923 56.871 56.100 -0.254 0.000 0.980 172 R CB -0.781 29.445 30.300 -0.122 0.000 0.875 172 R HN 0.353 nan 8.270 nan 0.000 0.445 173 A N 1.248 124.007 122.820 -0.102 0.000 1.892 173 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 173 A C 2.400 179.930 177.584 -0.090 0.000 1.188 173 A CA 1.950 53.943 52.037 -0.074 0.000 0.631 173 A CB -1.518 17.461 19.000 -0.036 0.000 0.822 173 A HN 0.452 nan 8.150 nan 0.000 0.447 174 G N 0.043 108.783 108.800 -0.100 0.000 2.681 174 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.220 174 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.220 174 G C 1.537 176.347 174.900 -0.149 0.000 1.210 174 G CA 1.474 46.509 45.100 -0.110 0.000 0.783 174 G HN 0.485 nan 8.290 nan 0.000 0.609 175 L N -0.603 120.468 121.223 -0.253 0.000 2.109 175 L HA 0.051 4.390 4.340 -0.001 0.000 0.207 175 L C 2.981 179.773 176.870 -0.130 0.000 1.086 175 L CA 1.037 55.748 54.840 -0.216 0.000 0.760 175 L CB -0.418 41.454 42.059 -0.311 0.000 0.910 175 L HN 0.176 nan 8.230 nan 0.000 0.437 176 R N 0.863 121.293 120.500 -0.118 0.000 2.120 176 R HA -0.217 4.123 4.340 -0.001 0.000 0.234 176 R C 2.321 178.587 176.300 -0.057 0.000 1.123 176 R CA 1.442 57.495 56.100 -0.077 0.000 0.975 176 R CB -0.012 30.248 30.300 -0.067 0.000 0.866 176 R HN 0.070 nan 8.270 nan 0.000 0.446 177 K N 0.919 121.285 120.400 -0.057 0.000 2.147 177 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 177 K C 0.711 177.289 176.600 -0.036 0.000 1.049 177 K CA 1.891 58.154 56.287 -0.040 0.000 0.936 177 K CB -0.059 32.420 32.500 -0.035 0.000 0.722 177 K HN 0.132 nan 8.250 nan 0.000 0.446 178 D N -0.219 120.154 120.400 -0.045 0.000 2.336 178 D HA 0.112 4.751 4.640 -0.001 0.000 0.229 178 D C 0.423 176.705 176.300 -0.031 0.000 1.061 178 D CA 0.930 54.909 54.000 -0.035 0.000 0.875 178 D CB 0.104 40.881 40.800 -0.037 0.000 0.904 178 D HN 0.465 nan 8.370 nan 0.000 0.525 179 G N 0.824 109.604 108.800 -0.034 0.000 2.198 179 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 179 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 179 G C -0.151 174.730 174.900 -0.031 0.000 1.042 179 G CA -0.015 45.067 45.100 -0.029 0.000 0.791 179 G HN 0.205 nan 8.290 nan 0.000 0.502 180 L N -0.739 120.457 121.223 -0.045 0.000 2.309 180 L HA 0.990 5.329 4.340 -0.001 0.000 0.261 180 L C 0.751 177.584 176.870 -0.062 0.000 1.021 180 L CA -0.068 54.743 54.840 -0.048 0.000 0.823 180 L CB 1.867 43.890 42.059 -0.060 0.000 1.366 180 L HN 0.452 nan 8.230 nan 0.000 0.423 181 G N 0.096 108.868 108.800 -0.048 0.000 2.798 181 G HA2 0.613 4.572 3.960 -0.001 0.000 0.286 181 G HA3 0.613 4.572 3.960 -0.001 0.000 0.286 181 G C -2.035 172.845 174.900 -0.033 0.000 1.389 181 G CA -0.378 44.689 45.100 -0.055 0.000 0.894 181 G HN 0.413 nan 8.290 nan 0.000 0.488 182 L N 1.239 122.450 121.223 -0.021 0.000 2.551 182 L HA 0.431 4.771 4.340 -0.001 0.000 0.248 182 L C -2.266 174.642 176.870 0.064 0.000 1.509 182 L CA -1.378 53.498 54.840 0.059 0.000 0.842 182 L CB 1.032 43.156 42.059 0.108 0.000 1.087 182 L HN 0.207 nan 8.230 nan 0.000 0.512 183 P HA 0.221 nan 4.420 nan 0.000 0.265 183 P C -0.716 176.635 177.300 0.084 0.000 1.187 183 P CA 0.171 63.297 63.100 0.043 0.000 0.766 183 P CB 0.444 32.173 31.700 0.049 0.000 0.820 184 T N -1.134 113.415 114.554 -0.008 0.000 2.829 184 T HA 0.568 4.917 4.350 -0.001 0.000 0.280 184 T C 0.574 175.287 174.700 0.021 0.000 0.999 184 T CA -0.576 61.534 62.100 0.016 0.000 0.983 184 T CB 1.422 70.070 68.868 -0.367 0.000 0.968 184 T HN 0.399 nan 8.240 nan 0.000 0.446 185 S N 2.170 117.989 115.700 0.198 0.000 3.798 185 S HA 0.776 5.245 4.470 -0.001 0.000 0.185 185 S C 0.251 175.055 174.600 0.339 0.000 0.882 185 S CA -0.257 58.060 58.200 0.195 0.000 1.488 185 S CB 0.366 63.691 63.200 0.208 0.000 0.639 185 S HN 1.034 nan 8.310 nan 0.000 0.687 186 T N 2.077 116.865 114.554 0.389 0.000 2.957 186 T HA 0.542 4.891 4.350 -0.001 0.000 0.336 186 T C -3.167 171.706 174.700 0.289 0.000 1.462 186 T CA -1.287 61.075 62.100 0.437 0.000 1.073 186 T CB 1.617 70.735 68.868 0.417 0.000 1.319 186 T HN 0.449 nan 8.240 nan 0.000 0.485 187 P HA 0.386 nan 4.420 nan 0.000 0.275 187 P C -0.171 177.113 177.300 -0.027 0.000 1.266 187 P CA -0.064 63.029 63.100 -0.012 0.000 0.793 187 P CB 0.807 32.246 31.700 -0.435 0.000 1.074 188 D N -1.021 119.320 120.400 -0.099 0.000 2.289 188 D HA 0.127 4.766 4.640 -0.001 0.000 0.207 188 D C 0.522 176.787 176.300 -0.058 0.000 0.966 188 D CA 0.972 54.958 54.000 -0.023 0.000 0.868 188 D CB 0.065 40.916 40.800 0.085 0.000 0.943 188 D HN 0.192 nan 8.370 nan 0.000 0.514 189 L N -0.750 120.366 121.223 -0.179 0.000 2.556 189 L HA 0.599 4.938 4.340 -0.001 0.000 0.257 189 L C -2.076 174.641 176.870 -0.255 0.000 0.955 189 L CA -0.714 54.026 54.840 -0.166 0.000 0.850 189 L CB 1.929 43.919 42.059 -0.114 0.000 1.398 189 L HN -0.161 nan 8.230 nan 0.000 0.412 190 A N 3.359 126.085 122.820 -0.157 0.000 2.401 190 A HA 0.836 5.156 4.320 -0.001 0.000 0.310 190 A C -1.546 175.983 177.584 -0.091 0.000 1.075 190 A CA -0.563 51.385 52.037 -0.149 0.000 0.746 190 A CB 2.022 20.994 19.000 -0.046 0.000 1.277 190 A HN 0.448 nan 8.150 nan 0.000 0.425 191 V N 2.651 122.509 119.914 -0.093 0.000 2.384 191 V HA 0.550 4.670 4.120 -0.001 0.000 0.287 191 V C -0.004 176.095 176.094 0.008 0.000 1.020 191 V CA -0.378 61.919 62.300 -0.005 0.000 0.850 191 V CB 1.141 33.002 31.823 0.063 0.000 0.987 191 V HN 1.029 nan 8.190 nan 0.000 0.436 192 V N 3.268 123.186 119.914 0.008 0.000 2.815 192 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 192 V C -0.058 176.018 176.094 -0.030 0.000 1.064 192 V CA -0.977 61.322 62.300 -0.002 0.000 0.952 192 V CB 1.867 33.698 31.823 0.013 0.000 1.020 192 V HN 0.438 nan 8.190 nan 0.000 0.439 193 V N 4.170 124.069 119.914 -0.025 0.000 2.540 193 V HA 0.034 4.153 4.120 -0.001 0.000 0.297 193 V C 0.612 176.655 176.094 -0.085 0.000 1.024 193 V CA 0.045 62.322 62.300 -0.038 0.000 1.105 193 V CB 0.434 32.242 31.823 -0.023 0.000 0.938 193 V HN 0.789 nan 8.190 nan 0.000 0.482 194 L N 9.787 130.934 121.223 -0.127 0.000 2.584 194 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 194 L C -2.027 174.757 176.870 -0.142 0.000 1.195 194 L CA -0.720 53.993 54.840 -0.212 0.000 0.920 194 L CB 0.122 42.025 42.059 -0.261 0.000 1.173 194 L HN 0.467 nan 8.230 nan 0.000 0.489 195 P HA -0.038 nan 4.420 nan 0.000 0.264 195 P C 0.438 177.597 177.300 -0.234 0.000 1.183 195 P CA 0.122 63.068 63.100 -0.258 0.000 0.763 195 P CB 0.522 31.912 31.700 -0.517 0.000 0.807 196 E N 3.935 124.034 120.200 -0.168 0.000 2.108 196 E HA -0.332 4.018 4.350 -0.001 0.000 0.203 196 E C 1.461 177.998 176.600 -0.105 0.000 1.022 196 E CA 1.809 58.146 56.400 -0.105 0.000 0.823 196 E CB -0.150 29.500 29.700 -0.083 0.000 0.744 196 E HN 0.524 nan 8.360 nan 0.000 0.456 197 E N -0.463 119.607 120.200 -0.215 0.000 2.331 197 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 197 E C 1.150 177.780 176.600 0.050 0.000 1.008 197 E CA 0.938 57.242 56.400 -0.161 0.000 0.843 197 E CB -0.227 29.300 29.700 -0.290 0.000 0.761 197 E HN 0.417 nan 8.360 nan 0.000 0.507 198 F N 0.756 120.731 119.950 0.043 0.000 2.706 198 F HA 0.273 4.800 4.527 -0.001 0.000 0.308 198 F C 1.957 177.805 175.800 0.080 0.000 1.095 198 F CA -0.491 57.572 58.000 0.105 0.000 1.244 198 F CB -0.214 38.848 39.000 0.103 0.000 1.063 198 F HN -0.086 nan 8.300 nan 0.000 0.582 199 Q N 0.194 120.095 119.800 0.168 0.000 2.561 199 Q HA -0.141 4.198 4.340 -0.001 0.000 0.217 199 Q C 0.501 176.571 176.000 0.117 0.000 0.980 199 Q CA 0.985 56.847 55.803 0.099 0.000 0.927 199 Q CB -0.519 28.239 28.738 0.033 0.000 0.980 199 Q HN 0.453 nan 8.270 nan 0.000 0.525 200 N N 0.227 119.017 118.700 0.150 0.000 2.234 200 N HA 0.033 4.773 4.740 -0.001 0.000 0.227 200 N C -1.309 174.296 175.510 0.157 0.000 1.151 200 N CA -0.156 52.970 53.050 0.127 0.000 0.865 200 N CB 0.817 39.358 38.487 0.091 0.000 1.066 200 N HN 0.029 nan 8.380 nan 0.000 0.515 201 D N 0.612 121.160 120.400 0.247 0.000 2.280 201 D HA 0.053 4.692 4.640 -0.001 0.000 0.243 201 D C 0.777 177.177 176.300 0.167 0.000 1.129 201 D CA -0.001 54.129 54.000 0.216 0.000 0.848 201 D CB 1.510 42.473 40.800 0.272 0.000 1.107 201 D HN 0.109 nan 8.370 nan 0.000 0.471 202 E N 1.325 121.563 120.200 0.062 0.000 2.209 202 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 202 E C 2.025 178.613 176.600 -0.020 0.000 0.993 202 E CA 1.198 57.615 56.400 0.028 0.000 0.819 202 E CB -0.044 29.659 29.700 0.006 0.000 0.745 202 E HN 0.600 nan 8.360 nan 0.000 0.477 203 M N -1.936 117.583 119.600 -0.136 0.000 2.296 203 M HA -0.081 4.399 4.480 -0.001 0.000 0.265 203 M C 1.218 177.366 176.300 -0.253 0.000 1.064 203 M CA 1.366 56.519 55.300 -0.245 0.000 1.109 203 M CB -0.473 31.864 32.600 -0.439 0.000 1.396 203 M HN 0.029 nan 8.290 nan 0.000 0.430 204 W N 1.268 122.527 121.300 -0.068 0.000 2.937 204 W HA 0.148 4.807 4.660 -0.002 0.000 0.245 204 W C 1.820 178.230 176.519 -0.182 0.000 1.306 204 W CA -0.089 57.141 57.345 -0.192 0.000 1.470 204 W CB -0.041 29.344 29.460 -0.125 0.000 1.132 204 W HN 0.193 nan 8.180 nan 0.000 0.675 205 R N 0.320 120.864 120.500 0.075 0.000 2.404 205 R HA 0.101 4.441 4.340 -0.001 0.000 0.237 205 R C 0.059 176.361 176.300 0.003 0.000 0.907 205 R CA 0.101 56.223 56.100 0.036 0.000 1.063 205 R CB 0.173 30.502 30.300 0.047 0.000 1.134 205 R HN 0.238 nan 8.270 nan 0.000 0.529 206 E N 1.999 122.204 120.200 0.008 0.000 2.266 206 E HA 0.162 4.512 4.350 -0.001 0.000 0.277 206 E C -0.711 175.930 176.600 0.068 0.000 1.018 206 E CA -0.237 56.180 56.400 0.029 0.000 0.840 206 E CB 1.315 31.035 29.700 0.034 0.000 1.082 206 E HN 0.069 nan 8.360 nan 0.000 0.395 207 E N 2.680 122.902 120.200 0.038 0.000 2.197 207 E HA 0.223 4.573 4.350 -0.001 0.000 0.281 207 E C 0.174 176.806 176.600 0.052 0.000 0.995 207 E CA -0.515 55.900 56.400 0.024 0.000 0.808 207 E CB 1.208 30.866 29.700 -0.069 0.000 1.093 207 E HN 0.457 nan 8.360 nan 0.000 0.394 208 I N -0.520 120.099 120.570 0.081 0.000 2.588 208 I HA 0.195 4.364 4.170 -0.001 0.000 0.283 208 I C 1.027 177.136 176.117 -0.013 0.000 1.119 208 I CA -0.330 60.973 61.300 0.005 0.000 1.419 208 I CB 1.222 39.177 38.000 -0.076 0.000 1.394 208 I HN 0.534 nan 8.210 nan 0.000 0.562 209 A N 4.686 127.504 122.820 -0.002 0.000 2.067 209 A HA 0.385 4.704 4.320 -0.001 0.000 0.219 209 A C 1.159 178.759 177.584 0.027 0.000 1.158 209 A CA 1.162 53.209 52.037 0.016 0.000 0.661 209 A CB -0.735 18.272 19.000 0.012 0.000 0.801 209 A HN 1.259 nan 8.150 nan 0.000 0.452 210 G N -2.651 106.154 108.800 0.009 0.000 2.338 210 G HA2 0.412 4.371 3.960 -0.001 0.000 0.295 210 G HA3 0.412 4.371 3.960 -0.001 0.000 0.295 210 G C -0.853 174.049 174.900 0.003 0.000 1.461 210 G CA -0.884 44.238 45.100 0.036 0.000 0.817 210 G HN 0.210 nan 8.290 nan 0.000 0.556 211 L N 2.432 123.681 121.223 0.044 0.000 2.796 211 L HA 0.245 4.584 4.340 -0.001 0.000 0.235 211 L C 1.624 178.508 176.870 0.024 0.000 1.344 211 L CA -0.251 54.594 54.840 0.008 0.000 1.245 211 L CB -0.676 41.404 42.059 0.035 0.000 1.556 211 L HN 0.758 nan 8.230 nan 0.000 0.423 212 T N -3.848 110.707 114.554 0.001 0.000 2.856 212 T HA -0.014 4.335 4.350 -0.001 0.000 0.329 212 T C 1.523 176.206 174.700 -0.029 0.000 1.094 212 T CA -0.339 61.756 62.100 -0.008 0.000 1.112 212 T CB 1.077 69.933 68.868 -0.020 0.000 1.009 212 T HN 0.298 nan 8.240 nan 0.000 0.550 213 R N 1.503 121.990 120.500 -0.022 0.000 2.091 213 R HA -0.040 4.299 4.340 -0.001 0.000 0.238 213 R C -0.575 175.692 176.300 -0.056 0.000 1.136 213 R CA 1.603 57.684 56.100 -0.032 0.000 0.959 213 R CB -1.806 28.483 30.300 -0.019 0.000 0.856 213 R HN 0.601 nan 8.270 nan 0.000 0.437 214 P HA -0.054 nan 4.420 nan 0.000 0.220 214 P C 0.693 177.923 177.300 -0.117 0.000 1.148 214 P CA 1.104 64.159 63.100 -0.076 0.000 0.803 214 P CB -0.045 31.616 31.700 -0.065 0.000 0.782 215 N N -0.732 117.894 118.700 -0.123 0.000 2.207 215 N HA -0.078 4.661 4.740 -0.001 0.000 0.182 215 N C 1.760 177.127 175.510 -0.239 0.000 1.020 215 N CA 0.942 53.879 53.050 -0.189 0.000 0.858 215 N CB -0.556 37.836 38.487 -0.158 0.000 0.991 215 N HN 0.253 nan 8.380 nan 0.000 0.427 216 Q N 0.452 120.153 119.800 -0.164 0.000 2.077 216 Q HA -0.118 4.222 4.340 -0.001 0.000 0.206 216 Q C 2.018 177.917 176.000 -0.169 0.000 0.989 216 Q CA 1.282 56.991 55.803 -0.156 0.000 0.853 216 Q CB -0.190 28.495 28.738 -0.088 0.000 0.907 216 Q HN 0.414 nan 8.270 nan 0.000 0.418 217 I N 0.100 120.586 120.570 -0.139 0.000 2.252 217 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 217 I C 2.267 178.281 176.117 -0.172 0.000 1.102 217 I CA 0.374 61.602 61.300 -0.120 0.000 1.385 217 I CB -0.246 37.701 38.000 -0.089 0.000 1.064 217 I HN 0.211 nan 8.210 nan 0.000 0.414 218 L N 0.739 121.822 121.223 -0.233 0.000 1.990 218 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 218 L C 2.260 178.864 176.870 -0.445 0.000 1.072 218 L CA 2.121 56.773 54.840 -0.314 0.000 0.755 218 L CB -0.605 41.242 42.059 -0.354 0.000 0.889 218 L HN 0.070 nan 8.230 nan 0.000 0.432 219 L N -0.387 120.481 121.223 -0.593 0.000 2.027 219 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 219 L C 2.848 179.569 176.870 -0.248 0.000 1.074 219 L CA 2.009 56.443 54.840 -0.678 0.000 0.745 219 L CB -1.338 40.331 42.059 -0.650 0.000 0.898 219 L HN 0.619 nan 8.230 nan 0.000 0.433 220 S N -1.302 114.299 115.700 -0.164 0.000 2.453 220 S HA -0.029 4.441 4.470 -0.001 0.000 0.231 220 S C 1.914 176.570 174.600 0.093 0.000 1.005 220 S CA 0.742 58.923 58.200 -0.031 0.000 0.949 220 S CB -0.637 62.537 63.200 -0.043 0.000 0.774 220 S HN 0.365 nan 8.310 nan 0.000 0.510 221 G N 0.293 109.091 108.800 -0.003 0.000 2.838 221 G HA2 0.415 4.375 3.960 -0.001 0.000 0.210 221 G HA3 0.415 4.375 3.960 -0.001 0.000 0.210 221 G C 1.443 176.273 174.900 -0.118 0.000 1.153 221 G CA 0.305 45.375 45.100 -0.051 0.000 0.778 221 G HN 0.674 nan 8.290 nan 0.000 0.539 222 A N 1.042 123.888 122.820 0.044 0.000 1.978 222 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 222 A C 2.124 179.829 177.584 0.202 0.000 1.170 222 A CA 1.648 53.792 52.037 0.179 0.000 0.636 222 A CB -0.678 18.595 19.000 0.455 0.000 0.810 222 A HN 0.744 nan 8.150 nan 0.000 0.448 223 Y N -0.640 119.720 120.300 0.100 0.000 2.352 223 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 223 Y C 2.013 177.986 175.900 0.122 0.000 1.136 223 Y CA 1.290 59.428 58.100 0.062 0.000 1.227 223 Y CB -0.801 37.546 38.460 -0.188 0.000 0.991 223 Y HN 0.354 nan 8.280 nan 0.000 0.545 224 Q N 0.779 120.057 119.800 -0.871 0.000 2.124 224 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 224 Q C 2.166 178.127 176.000 -0.065 0.000 0.977 224 Q CA 2.011 57.520 55.803 -0.491 0.000 0.850 224 Q CB -0.128 28.327 28.738 -0.472 0.000 0.901 224 Q HN 0.602 nan 8.270 nan 0.000 0.429 225 R N -0.314 120.194 120.500 0.014 0.000 2.148 225 R HA -0.073 4.267 4.340 -0.001 0.000 0.223 225 R C 1.450 177.963 176.300 0.355 0.000 1.088 225 R CA 0.783 56.980 56.100 0.163 0.000 0.985 225 R CB 0.003 30.380 30.300 0.128 0.000 0.880 225 R HN 0.130 nan 8.270 nan 0.000 0.451 226 L N 0.557 121.976 121.223 0.325 0.000 2.554 226 L HA 0.098 4.437 4.340 -0.001 0.000 0.225 226 L C 0.504 177.526 176.870 0.255 0.000 1.104 226 L CA 0.477 55.514 54.840 0.329 0.000 0.866 226 L CB -0.189 42.030 42.059 0.266 0.000 1.047 226 L HN 0.031 nan 8.230 nan 0.000 0.468 227 Q N 0.559 120.515 119.800 0.260 0.000 2.320 227 Q HA 0.199 4.539 4.340 -0.001 0.000 0.311 227 Q C 1.288 177.390 176.000 0.171 0.000 1.083 227 Q CA 1.082 57.038 55.803 0.254 0.000 1.001 227 Q CB 0.062 28.960 28.738 0.267 0.000 1.074 227 Q HN 0.459 nan 8.270 nan 0.000 0.379 228 G N 3.287 112.170 108.800 0.139 0.000 2.179 228 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 228 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 228 G C 0.573 175.511 174.900 0.062 0.000 0.977 228 G CA 0.438 45.591 45.100 0.088 0.000 0.641 228 G HN 0.687 nan 8.290 nan 0.000 0.533 229 R N -0.867 119.675 120.500 0.069 0.000 2.476 229 R HA 0.393 4.732 4.340 -0.001 0.000 0.276 229 R C 0.262 176.563 176.300 0.001 0.000 0.941 229 R CA 0.085 56.190 56.100 0.009 0.000 1.088 229 R CB 1.331 31.610 30.300 -0.035 0.000 1.216 229 R HN 0.283 nan 8.270 nan 0.000 0.533 230 V N 2.682 122.623 119.914 0.046 0.000 2.407 230 V HA 0.161 4.280 4.120 -0.001 0.000 0.278 230 V C 0.166 176.285 176.094 0.042 0.000 1.037 230 V CA -0.745 61.581 62.300 0.043 0.000 0.900 230 V CB 1.623 33.499 31.823 0.087 0.000 0.983 230 V HN 0.101 nan 8.190 nan 0.000 0.459 231 Q N 5.458 125.270 119.800 0.020 0.000 2.340 231 Q HA 0.238 4.578 4.340 -0.001 0.000 0.249 231 Q C -1.602 174.419 176.000 0.036 0.000 0.957 231 Q CA -1.932 53.883 55.803 0.021 0.000 0.882 231 Q CB 0.980 29.719 28.738 0.002 0.000 1.235 231 Q HN 0.355 nan 8.270 nan 0.000 0.439 232 P HA -0.184 nan 4.420 nan 0.000 0.216 232 P C 1.030 178.344 177.300 0.024 0.000 1.157 232 P CA 1.923 65.055 63.100 0.053 0.000 0.880 232 P CB 0.093 31.819 31.700 0.043 0.000 0.791 233 G N -0.700 108.105 108.800 0.008 0.000 2.559 233 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 233 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 233 G C 1.188 176.084 174.900 -0.005 0.000 1.126 233 G CA 0.280 45.378 45.100 -0.004 0.000 0.778 233 G HN 0.332 nan 8.290 nan 0.000 0.543 234 E N -0.542 119.659 120.200 0.003 0.000 2.479 234 E HA 0.182 4.531 4.350 -0.001 0.000 0.193 234 E C 0.192 176.796 176.600 0.006 0.000 1.049 234 E CA -0.399 56.002 56.400 0.000 0.000 0.870 234 E CB 0.327 30.026 29.700 -0.002 0.000 0.944 234 E HN 0.371 nan 8.360 nan 0.000 0.492 235 I N 1.858 122.431 120.570 0.006 0.000 2.311 235 I HA -0.028 4.142 4.170 -0.001 0.000 0.297 235 I C 0.963 177.070 176.117 -0.017 0.000 1.131 235 I CA -0.037 61.255 61.300 -0.013 0.000 1.289 235 I CB 0.893 38.869 38.000 -0.041 0.000 1.446 235 I HN 0.016 nan 8.210 nan 0.000 0.524 236 S N 5.527 121.237 115.700 0.016 0.000 2.395 236 S HA 0.107 4.576 4.470 -0.001 0.000 0.225 236 S C 0.238 174.924 174.600 0.144 0.000 1.027 236 S CA 0.478 58.734 58.200 0.093 0.000 0.965 236 S CB 0.107 63.388 63.200 0.135 0.000 0.812 236 S HN 0.458 nan 8.310 nan 0.000 0.482 237 L N 0.226 121.441 121.223 -0.013 0.000 2.513 237 L HA 0.702 5.041 4.340 -0.001 0.000 0.261 237 L C -1.579 175.081 176.870 -0.350 0.000 0.945 237 L CA -0.516 54.199 54.840 -0.208 0.000 0.848 237 L CB 1.480 43.297 42.059 -0.403 0.000 1.334 237 L HN 0.020 nan 8.230 nan 0.000 0.407 238 A N 4.091 126.592 122.820 -0.532 0.000 2.330 238 A HA 0.879 5.199 4.320 -0.001 0.000 0.327 238 A C -1.410 175.564 177.584 -1.017 0.000 1.155 238 A CA -0.528 50.988 52.037 -0.868 0.000 0.803 238 A CB 1.532 19.761 19.000 -1.286 0.000 1.208 238 A HN 0.522 nan 8.150 nan 0.000 0.477 239 V N 1.300 120.658 119.914 -0.927 0.000 2.588 239 V HA 0.702 4.822 4.120 -0.001 0.000 0.304 239 V C 0.274 175.874 176.094 -0.823 0.000 1.042 239 V CA -0.441 61.304 62.300 -0.926 0.000 0.877 239 V CB 1.652 32.757 31.823 -1.196 0.000 0.996 239 V HN 1.230 nan 8.190 nan 0.000 0.425 240 A N 4.537 127.030 122.820 -0.545 0.000 2.276 240 A HA 0.865 5.184 4.320 -0.001 0.000 0.316 240 A C -0.935 176.376 177.584 -0.455 0.000 1.229 240 A CA -0.276 51.579 52.037 -0.304 0.000 0.851 240 A CB 0.240 19.277 19.000 0.062 0.000 1.165 240 A HN 0.598 nan 8.150 nan 0.000 0.513 241 F N 1.533 121.406 119.950 -0.128 0.000 2.394 241 F HA 0.503 5.028 4.527 -0.003 0.000 0.340 241 F C 0.724 176.608 175.800 0.139 0.000 1.105 241 F CA 0.100 58.053 58.000 -0.078 0.000 1.124 241 F CB 1.716 40.505 39.000 -0.352 0.000 1.145 241 F HN 0.426 nan 8.300 nan 0.000 0.505 242 K N 3.102 123.809 120.400 0.512 0.000 2.716 242 K HA 0.218 4.537 4.320 -0.001 0.000 0.249 242 K C 0.637 177.421 176.600 0.307 0.000 1.004 242 K CA -0.650 55.847 56.287 0.350 0.000 0.968 242 K CB 2.031 34.652 32.500 0.201 0.000 1.214 242 K HN 0.598 nan 8.250 nan 0.000 0.476 243 R N 0.927 121.536 120.500 0.182 0.000 2.091 243 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 243 R C 0.761 176.945 176.300 -0.192 0.000 1.136 243 R CA 1.814 57.751 56.100 -0.272 0.000 0.959 243 R CB 0.210 30.355 30.300 -0.258 0.000 0.856 243 R HN 0.653 nan 8.270 nan 0.000 0.437 244 S N -1.278 114.388 115.700 -0.056 0.000 2.709 244 S HA 0.575 5.044 4.470 -0.001 0.000 0.302 244 S C -0.535 174.069 174.600 0.006 0.000 1.127 244 S CA -1.113 57.065 58.200 -0.036 0.000 0.905 244 S CB 1.981 65.159 63.200 -0.038 0.000 1.151 244 S HN 0.078 nan 8.310 nan 0.000 0.510 245 L N 0.847 122.067 121.223 -0.005 0.000 2.342 245 L HA 0.721 5.061 4.340 -0.001 0.000 0.271 245 L C -0.160 176.704 176.870 -0.010 0.000 1.008 245 L CA -0.995 53.842 54.840 -0.007 0.000 0.818 245 L CB 1.730 43.768 42.059 -0.035 0.000 1.296 245 L HN 0.594 nan 8.230 nan 0.000 0.427 246 R N 0.121 120.617 120.500 -0.007 0.000 2.744 246 R HA 0.258 4.598 4.340 -0.001 0.000 0.279 246 R C 0.735 177.028 176.300 -0.012 0.000 0.977 246 R CA -0.360 55.739 56.100 -0.002 0.000 0.906 246 R CB 2.042 32.350 30.300 0.013 0.000 1.197 246 R HN 0.801 nan 8.270 nan 0.000 0.463 247 S N 0.302 115.999 115.700 -0.005 0.000 2.400 247 S HA -0.189 4.281 4.470 -0.001 0.000 0.232 247 S C 1.113 175.758 174.600 0.075 0.000 1.025 247 S CA 1.776 59.974 58.200 -0.003 0.000 0.993 247 S CB -0.166 63.047 63.200 0.021 0.000 0.808 247 S HN 0.721 nan 8.310 nan 0.000 0.478 248 D N 1.082 121.539 120.400 0.094 0.000 2.347 248 D HA -0.112 4.528 4.640 -0.001 0.000 0.215 248 D C 1.519 177.911 176.300 0.155 0.000 0.976 248 D CA 0.386 54.477 54.000 0.152 0.000 0.884 248 D CB -0.415 40.437 40.800 0.087 0.000 0.915 248 D HN 0.450 nan 8.370 nan 0.000 0.526 249 R N 0.177 120.724 120.500 0.078 0.000 2.426 249 R HA 0.295 4.634 4.340 -0.001 0.000 0.263 249 R C 1.399 177.722 176.300 0.039 0.000 0.961 249 R CA -0.143 55.998 56.100 0.069 0.000 1.086 249 R CB 0.336 30.667 30.300 0.052 0.000 1.186 249 R HN 0.252 nan 8.270 nan 0.000 0.537 250 L N -1.108 120.074 121.223 -0.067 0.000 2.554 250 L HA 0.109 4.448 4.340 -0.001 0.000 0.225 250 L C 0.981 177.736 176.870 -0.192 0.000 1.104 250 L CA 0.496 55.205 54.840 -0.220 0.000 0.866 250 L CB 0.066 41.724 42.059 -0.667 0.000 1.047 250 L HN 0.160 nan 8.230 nan 0.000 0.468 251 Y N -0.803 119.549 120.300 0.088 0.000 2.503 251 Y HA -0.013 4.534 4.550 -0.005 0.000 0.278 251 Y C 2.709 178.674 175.900 0.110 0.000 1.111 251 Y CA 0.228 58.384 58.100 0.093 0.000 1.270 251 Y CB 0.022 38.511 38.460 0.047 0.000 1.063 251 Y HN 0.102 nan 8.280 nan 0.000 0.548 252 Q N 1.553 121.479 119.800 0.210 0.000 2.061 252 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 252 Q C -0.861 175.227 176.000 0.147 0.000 0.984 252 Q CA 1.892 57.803 55.803 0.181 0.000 0.846 252 Q CB -1.191 27.635 28.738 0.147 0.000 0.902 252 Q HN 0.294 nan 8.270 nan 0.000 0.421 253 P HA -0.098 nan 4.420 nan 0.000 0.221 253 P C 1.718 178.759 177.300 -0.432 0.000 1.155 253 P CA 0.581 63.580 63.100 -0.168 0.000 0.812 253 P CB -0.173 31.468 31.700 -0.098 0.000 0.801 254 L N -0.424 120.719 121.223 -0.133 0.000 1.989 254 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 254 L C 2.673 179.519 176.870 -0.040 0.000 1.071 254 L CA 1.899 56.699 54.840 -0.067 0.000 0.749 254 L CB -1.856 40.300 42.059 0.162 0.000 0.890 254 L HN -0.153 nan 8.230 nan 0.000 0.431 255 Y N 0.298 120.596 120.300 -0.003 0.000 2.128 255 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 255 Y C 2.682 178.577 175.900 -0.008 0.000 1.154 255 Y CA 2.270 60.384 58.100 0.023 0.000 1.149 255 Y CB -0.215 38.287 38.460 0.070 0.000 0.976 255 Y HN 0.408 nan 8.280 nan 0.000 0.505 256 E N 0.145 120.382 120.200 0.062 0.000 2.072 256 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 256 E C 2.259 178.772 176.600 -0.145 0.000 0.985 256 E CA 1.285 57.707 56.400 0.037 0.000 0.801 256 E CB -0.552 29.278 29.700 0.216 0.000 0.750 256 E HN 0.499 nan 8.360 nan 0.000 0.452 257 A N 1.143 123.677 122.820 -0.476 0.000 1.884 257 A HA -0.318 4.002 4.320 -0.001 0.000 0.219 257 A C 2.101 179.553 177.584 -0.220 0.000 1.197 257 A CA 2.079 53.828 52.037 -0.480 0.000 0.637 257 A CB -1.001 17.540 19.000 -0.765 0.000 0.827 257 A HN 0.321 nan 8.150 nan 0.000 0.450 258 N N -0.216 118.341 118.700 -0.238 0.000 2.104 258 N HA -0.135 4.604 4.740 -0.001 0.000 0.190 258 N C 1.747 177.151 175.510 -0.175 0.000 1.024 258 N CA 1.721 54.658 53.050 -0.189 0.000 0.853 258 N CB -0.399 37.956 38.487 -0.220 0.000 1.008 258 N HN 0.296 nan 8.380 nan 0.000 0.424 259 V N 1.631 121.404 119.914 -0.235 0.000 2.379 259 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 259 V C 2.352 178.497 176.094 0.084 0.000 1.044 259 V CA 1.064 63.315 62.300 -0.082 0.000 1.036 259 V CB -0.305 31.492 31.823 -0.044 0.000 0.664 259 V HN 0.267 nan 8.190 nan 0.000 0.453 260 M N -0.924 118.689 119.600 0.022 0.000 2.202 260 M HA -0.268 4.211 4.480 -0.001 0.000 0.262 260 M C 2.252 178.496 176.300 -0.092 0.000 1.063 260 M CA 1.880 57.094 55.300 -0.143 0.000 1.097 260 M CB -0.385 31.947 32.600 -0.447 0.000 1.382 260 M HN 0.381 nan 8.290 nan 0.000 0.413 261 Q N 0.125 119.886 119.800 -0.064 0.000 2.096 261 Q HA -0.065 4.275 4.340 -0.001 0.000 0.197 261 Q C 2.137 178.034 176.000 -0.172 0.000 0.964 261 Q CA 0.934 56.718 55.803 -0.032 0.000 0.838 261 Q CB -0.070 28.704 28.738 0.060 0.000 0.906 261 Q HN 0.487 nan 8.270 nan 0.000 0.444 262 L N 0.603 121.725 121.223 -0.169 0.000 2.013 262 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 262 L C 1.978 178.642 176.870 -0.343 0.000 1.073 262 L CA 1.354 55.996 54.840 -0.330 0.000 0.753 262 L CB -0.113 41.891 42.059 -0.091 0.000 0.890 262 L HN 0.238 nan 8.230 nan 0.000 0.432 263 L N -1.105 120.056 121.223 -0.104 0.000 2.023 263 L HA -0.197 4.143 4.340 -0.001 0.000 0.205 263 L C 2.471 179.305 176.870 -0.060 0.000 1.073 263 L CA 1.168 55.988 54.840 -0.034 0.000 0.745 263 L CB -0.522 41.673 42.059 0.226 0.000 0.900 263 L HN 0.282 nan 8.230 nan 0.000 0.435 264 L N -0.536 120.680 121.223 -0.011 0.000 2.044 264 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 264 L C 2.525 179.344 176.870 -0.085 0.000 1.075 264 L CA 1.320 56.150 54.840 -0.018 0.000 0.747 264 L CB -0.366 41.679 42.059 -0.023 0.000 0.903 264 L HN 0.249 nan 8.230 nan 0.000 0.435 265 E N -0.286 119.829 120.200 -0.141 0.000 2.076 265 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 265 E C 2.181 178.644 176.600 -0.229 0.000 0.979 265 E CA 0.927 57.260 56.400 -0.112 0.000 0.807 265 E CB -0.224 29.486 29.700 0.016 0.000 0.761 265 E HN 0.497 nan 8.360 nan 0.000 0.454 266 G N 1.349 109.780 108.800 -0.615 0.000 2.404 266 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.213 266 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.213 266 G C 1.570 176.275 174.900 -0.325 0.000 1.189 266 G CA 0.342 44.993 45.100 -0.749 0.000 0.796 266 G HN -0.029 nan 8.290 nan 0.000 0.532 267 K N -0.215 119.993 120.400 -0.320 0.000 2.352 267 K HA 0.336 4.656 4.320 -0.001 0.000 0.194 267 K C 1.680 178.198 176.600 -0.137 0.000 1.038 267 K CA 0.140 56.279 56.287 -0.247 0.000 1.023 267 K CB 0.648 32.937 32.500 -0.352 0.000 0.840 267 K HN 0.319 nan 8.250 nan 0.000 0.519 268 L N -0.486 120.674 121.223 -0.105 0.000 2.966 268 L HA 0.238 4.577 4.340 -0.001 0.000 0.262 268 L C 0.677 177.528 176.870 -0.033 0.000 1.165 268 L CA 0.062 54.874 54.840 -0.048 0.000 0.978 268 L CB 0.621 42.672 42.059 -0.012 0.000 1.337 268 L HN 0.239 nan 8.230 nan 0.000 0.563 269 G N 1.170 109.946 108.800 -0.041 0.000 2.198 269 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 269 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 269 G C 0.417 175.312 174.900 -0.008 0.000 1.025 269 G CA 0.267 45.358 45.100 -0.015 0.000 0.769 269 G HN 0.487 nan 8.290 nan 0.000 0.507 270 A N 0.268 123.079 122.820 -0.015 0.000 2.313 270 A HA 0.790 5.109 4.320 -0.001 0.000 0.261 270 A C -0.538 177.040 177.584 -0.009 0.000 1.090 270 A CA -0.475 51.555 52.037 -0.012 0.000 0.807 270 A CB 0.486 19.477 19.000 -0.015 0.000 1.055 270 A HN 0.301 nan 8.150 nan 0.000 0.492 271 P HA 0.067 nan 4.420 nan 0.000 0.282 271 P C -0.413 176.853 177.300 -0.056 0.000 1.286 271 P CA -0.630 62.450 63.100 -0.033 0.000 0.777 271 P CB 0.219 31.892 31.700 -0.044 0.000 1.184 272 K N 0.413 120.731 120.400 -0.135 0.000 2.441 272 K HA -0.007 4.312 4.320 -0.001 0.000 0.273 272 K C -0.720 175.794 176.600 -0.143 0.000 1.090 272 K CA 0.155 56.259 56.287 -0.306 0.000 1.158 272 K CB -0.363 31.874 32.500 -0.438 0.000 0.847 272 K HN 0.096 nan 8.250 nan 0.000 0.483 273 V N 5.815 125.695 119.914 -0.056 0.000 2.455 273 V HA 0.045 4.165 4.120 -0.001 0.000 0.273 273 V C 0.222 176.333 176.094 0.029 0.000 1.045 273 V CA -0.199 62.093 62.300 -0.012 0.000 0.976 273 V CB 1.072 32.885 31.823 -0.018 0.000 0.993 273 V HN 0.707 nan 8.190 nan 0.000 0.475 274 E N 4.885 125.100 120.200 0.025 0.000 2.194 274 E HA 0.392 4.742 4.350 -0.001 0.000 0.284 274 E C -0.918 175.690 176.600 0.013 0.000 1.035 274 E CA -0.061 56.370 56.400 0.052 0.000 0.836 274 E CB 1.811 31.585 29.700 0.122 0.000 1.070 274 E HN 0.608 nan 8.360 nan 0.000 0.401 275 F N 2.760 122.631 119.950 -0.131 0.000 2.617 275 F HA 0.160 4.686 4.527 -0.002 0.000 0.325 275 F C -0.246 175.433 175.800 -0.203 0.000 1.179 275 F CA -0.593 57.290 58.000 -0.194 0.000 0.965 275 F CB 1.282 40.173 39.000 -0.182 0.000 1.232 275 F HN 0.359 nan 8.300 nan 0.000 0.461 276 E N 4.138 124.375 120.200 0.061 0.000 2.281 276 E HA 0.717 5.066 4.350 -0.001 0.000 0.262 276 E C -1.768 174.823 176.600 -0.014 0.000 0.933 276 E CA -1.131 55.281 56.400 0.018 0.000 0.809 276 E CB 2.892 32.594 29.700 0.003 0.000 1.242 276 E HN 0.284 nan 8.360 nan 0.000 0.418 277 V N 1.463 121.354 119.914 -0.038 0.000 2.448 277 V HA 0.254 4.373 4.120 -0.001 0.000 0.295 277 V C -0.687 175.531 176.094 0.207 0.000 1.025 277 V CA -0.673 61.599 62.300 -0.046 0.000 0.859 277 V CB 1.148 32.836 31.823 -0.226 0.000 0.988 277 V HN 0.614 nan 8.190 nan 0.000 0.431 278 H N 2.292 121.344 119.070 -0.030 0.000 2.467 278 H HA 0.605 5.159 4.556 -0.002 0.000 0.326 278 H C -0.171 175.363 175.328 0.343 0.000 1.094 278 H CA -0.357 55.795 56.048 0.174 0.000 1.253 278 H CB 2.142 32.054 29.762 0.251 0.000 1.439 278 H HN 0.609 nan 8.280 nan 0.000 0.479 279 T N 2.379 117.145 114.554 0.352 0.000 2.896 279 T HA 0.296 4.646 4.350 -0.001 0.000 0.297 279 T C 0.624 175.339 174.700 0.026 0.000 1.108 279 T CA -0.659 61.575 62.100 0.222 0.000 1.004 279 T CB 1.249 70.174 68.868 0.094 0.000 1.159 279 T HN 0.517 nan 8.240 nan 0.000 0.499 280 L N 1.519 122.626 121.223 -0.194 0.000 2.590 280 L HA 0.533 4.873 4.340 -0.001 0.000 0.227 280 L C 0.922 177.731 176.870 -0.102 0.000 1.099 280 L CA -0.058 54.661 54.840 -0.201 0.000 0.872 280 L CB 0.463 42.279 42.059 -0.406 0.000 1.088 280 L HN 0.685 nan 8.230 nan 0.000 0.479 281 A N 0.386 123.161 122.820 -0.076 0.000 3.158 281 A HA 0.418 4.738 4.320 -0.001 0.000 0.302 281 A C -2.185 175.391 177.584 -0.012 0.000 1.162 281 A CA -0.527 51.488 52.037 -0.037 0.000 0.824 281 A CB 0.275 19.241 19.000 -0.057 0.000 1.322 281 A HN -0.131 nan 8.150 nan 0.000 0.510 282 P HA -0.020 nan 4.420 nan 0.000 0.236 282 P C 0.171 177.498 177.300 0.044 0.000 1.177 282 P CA 0.498 63.602 63.100 0.007 0.000 0.773 282 P CB 0.123 31.841 31.700 0.030 0.000 0.878 283 E N 0.793 121.026 120.200 0.055 0.000 2.392 283 E HA 0.215 4.564 4.350 -0.001 0.000 0.264 283 E C 0.898 177.518 176.600 0.033 0.000 1.024 283 E CA 0.380 56.815 56.400 0.058 0.000 0.903 283 E CB -0.179 29.552 29.700 0.052 0.000 0.963 283 E HN 0.194 nan 8.360 nan 0.000 0.432 284 G N 2.333 111.155 108.800 0.036 0.000 2.175 284 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 284 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 284 G C 0.297 175.207 174.900 0.018 0.000 0.982 284 G CA 0.484 45.598 45.100 0.023 0.000 0.641 284 G HN 1.118 nan 8.290 nan 0.000 0.527 285 T N -1.743 112.823 114.554 0.019 0.000 2.907 285 T HA 0.622 4.971 4.350 -0.001 0.000 0.290 285 T C -0.279 174.433 174.700 0.021 0.000 1.066 285 T CA 0.008 62.107 62.100 -0.001 0.000 1.012 285 T CB 1.970 70.814 68.868 -0.040 0.000 1.184 285 T HN 0.789 nan 8.240 nan 0.000 0.522 286 N N 0.181 118.881 118.700 0.000 0.000 2.990 286 N HA 0.349 5.089 4.740 -0.001 0.000 0.288 286 N C 0.789 176.267 175.510 -0.053 0.000 1.624 286 N CA -0.487 52.586 53.050 0.038 0.000 0.961 286 N CB 0.670 39.194 38.487 0.062 0.000 1.259 286 N HN 0.778 nan 8.380 nan 0.000 0.489 287 A N 0.375 123.097 122.820 -0.163 0.000 2.121 287 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 287 A C 1.188 178.567 177.584 -0.341 0.000 1.154 287 A CA 0.528 52.319 52.037 -0.408 0.000 0.679 287 A CB -0.624 18.115 19.000 -0.435 0.000 0.795 287 A HN 0.394 nan 8.150 nan 0.000 0.458 288 F N -0.584 119.341 119.950 -0.041 0.000 2.146 288 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 288 F C 2.386 178.197 175.800 0.019 0.000 1.096 288 F CA 1.437 59.462 58.000 0.043 0.000 1.275 288 F CB -0.496 38.534 39.000 0.050 0.000 1.008 288 F HN 0.036 nan 8.300 nan 0.000 0.480 289 V N -0.543 119.467 119.914 0.160 0.000 2.270 289 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 289 V C 2.287 178.384 176.094 0.006 0.000 1.043 289 V CA 2.394 64.741 62.300 0.079 0.000 1.014 289 V CB -1.110 30.747 31.823 0.057 0.000 0.645 289 V HN 0.353 nan 8.190 nan 0.000 0.447 290 T N -0.590 113.896 114.554 -0.114 0.000 2.685 290 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 290 T C 1.550 176.159 174.700 -0.151 0.000 1.034 290 T CA 2.031 63.999 62.100 -0.220 0.000 1.149 290 T CB -0.416 68.142 68.868 -0.517 0.000 0.860 290 T HN 0.471 nan 8.240 nan 0.000 0.449 291 Y N 1.397 121.670 120.300 -0.044 0.000 2.462 291 Y HA 0.235 4.785 4.550 -0.000 0.000 0.293 291 Y C 1.915 177.823 175.900 0.013 0.000 1.195 291 Y CA -0.832 57.243 58.100 -0.041 0.000 1.276 291 Y CB -0.563 37.856 38.460 -0.068 0.000 1.082 291 Y HN 0.398 nan 8.280 nan 0.000 0.514 292 E N 0.144 120.437 120.200 0.155 0.000 2.478 292 E HA 0.160 4.509 4.350 -0.001 0.000 0.194 292 E C 1.008 177.659 176.600 0.085 0.000 1.045 292 E CA -0.017 56.454 56.400 0.118 0.000 0.868 292 E CB 0.146 29.905 29.700 0.098 0.000 0.885 292 E HN 0.290 nan 8.360 nan 0.000 0.505 293 A N 1.698 124.568 122.820 0.083 0.000 2.565 293 A HA 0.249 4.568 4.320 -0.001 0.000 0.237 293 A C 0.476 178.082 177.584 0.035 0.000 1.053 293 A CA 0.288 52.360 52.037 0.060 0.000 0.755 293 A CB 0.058 19.102 19.000 0.073 0.000 0.980 293 A HN 0.242 nan 8.150 nan 0.000 0.506 294 A N 3.008 125.835 122.820 0.011 0.000 2.462 294 A HA 0.449 4.769 4.320 -0.001 0.000 0.243 294 A C 1.020 178.566 177.584 -0.063 0.000 1.076 294 A CA 0.538 52.556 52.037 -0.032 0.000 0.773 294 A CB -0.112 18.866 19.000 -0.037 0.000 1.010 294 A HN 1.731 nan 8.150 nan 0.000 0.493 295 S N 1.664 117.276 115.700 -0.147 0.000 2.596 295 S HA 0.047 4.516 4.470 -0.001 0.000 0.298 295 S C 1.293 175.832 174.600 -0.102 0.000 1.255 295 S CA -0.273 57.828 58.200 -0.166 0.000 1.083 295 S CB -0.495 62.484 63.200 -0.369 0.000 0.837 295 S HN 0.538 nan 8.310 nan 0.000 0.499 296 L N 5.050 126.249 121.223 -0.041 0.000 2.131 296 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 296 L C 2.109 178.983 176.870 0.007 0.000 1.092 296 L CA 1.530 56.362 54.840 -0.013 0.000 0.759 296 L CB -0.753 41.314 42.059 0.014 0.000 0.903 296 L HN 0.862 nan 8.230 nan 0.000 0.435 297 Y N 1.256 121.512 120.300 -0.074 0.000 2.036 297 Y HA -0.213 4.336 4.550 -0.002 0.000 0.273 297 Y C 2.389 178.253 175.900 -0.061 0.000 1.135 297 Y CA 1.448 59.514 58.100 -0.056 0.000 1.106 297 Y CB -1.090 37.339 38.460 -0.052 0.000 0.976 297 Y HN 0.079 nan 8.280 nan 0.000 0.483 298 G N 1.447 109.986 108.800 -0.434 0.000 2.830 298 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.230 298 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.230 298 G C 1.793 176.498 174.900 -0.325 0.000 1.172 298 G CA 2.166 47.010 45.100 -0.425 0.000 0.764 298 G HN 0.529 nan 8.290 nan 0.000 0.640 299 L N 0.535 121.637 121.223 -0.201 0.000 2.013 299 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 299 L C 3.476 180.267 176.870 -0.132 0.000 1.073 299 L CA 1.463 56.225 54.840 -0.131 0.000 0.753 299 L CB -0.743 41.270 42.059 -0.077 0.000 0.890 299 L HN 0.417 nan 8.230 nan 0.000 0.432 300 A N -0.157 122.577 122.820 -0.144 0.000 1.828 300 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 300 A C 1.534 179.028 177.584 -0.149 0.000 1.203 300 A CA 1.638 53.612 52.037 -0.105 0.000 0.614 300 A CB -0.490 18.485 19.000 -0.042 0.000 0.844 300 A HN 0.378 nan 8.150 nan 0.000 0.445 307 H N 1.238 120.316 119.070 0.013 0.000 2.908 307 H HA 0.837 5.392 4.556 -0.001 0.000 0.350 307 H C -0.287 175.057 175.328 0.027 0.000 1.217 307 H CA -1.132 54.931 56.048 0.024 0.000 1.168 307 H CB 1.137 30.919 29.762 0.032 0.000 1.891 307 H HN 0.500 nan 8.280 nan 0.000 0.566 308 R N -0.172 120.411 120.500 0.138 0.000 2.643 308 R HA 0.272 4.612 4.340 -0.001 0.000 0.270 308 R C 0.812 177.158 176.300 0.078 0.000 1.061 308 R CA 0.374 56.520 56.100 0.077 0.000 1.107 308 R CB 0.658 31.018 30.300 0.100 0.000 0.999 308 R HN 0.837 nan 8.270 nan 0.000 0.460 309 A N 4.134 126.954 122.820 -0.001 0.000 1.873 309 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 309 A C 0.883 178.434 177.584 -0.056 0.000 1.186 309 A CA 0.993 53.006 52.037 -0.040 0.000 0.616 309 A CB 0.062 19.015 19.000 -0.079 0.000 0.823 309 A HN 0.442 nan 8.150 nan 0.000 0.442 310 I N 0.539 121.074 120.570 -0.058 0.000 2.355 310 I HA 0.180 4.350 4.170 -0.001 0.000 0.288 310 I C 1.462 177.575 176.117 -0.006 0.000 0.999 310 I CA -0.324 60.906 61.300 -0.116 0.000 1.163 310 I CB 1.272 39.072 38.000 -0.334 0.000 1.316 310 I HN 0.536 nan 8.210 nan 0.000 0.454 311 R N 4.848 125.368 120.500 0.034 0.000 2.148 311 R HA 0.066 4.405 4.340 -0.001 0.000 0.227 311 R C 0.228 176.568 176.300 0.067 0.000 1.103 311 R CA 0.914 57.054 56.100 0.066 0.000 0.983 311 R CB 0.565 30.908 30.300 0.071 0.000 0.874 311 R HN 0.694 nan 8.270 nan 0.000 0.451 312 E N -0.257 119.968 120.200 0.040 0.000 2.401 312 E HA 0.165 4.514 4.350 -0.001 0.000 0.283 312 E C -2.123 174.513 176.600 0.060 0.000 1.053 312 E CA -0.734 55.719 56.400 0.089 0.000 0.842 312 E CB 1.306 31.067 29.700 0.101 0.000 1.222 312 E HN 0.061 nan 8.360 nan 0.000 0.429 313 L N 4.689 125.989 121.223 0.127 0.000 2.259 313 L HA 0.400 4.739 4.340 -0.001 0.000 0.288 313 L C -1.398 175.607 176.870 0.225 0.000 1.051 313 L CA -0.293 54.588 54.840 0.068 0.000 0.824 313 L CB 0.212 42.165 42.059 -0.175 0.000 1.206 313 L HN 0.465 nan 8.230 nan 0.000 0.429 314 Y N 4.903 125.225 120.300 0.037 0.000 2.334 314 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 314 Y C -0.653 175.275 175.900 0.046 0.000 1.130 314 Y CA -1.119 56.978 58.100 -0.004 0.000 1.163 314 Y CB 1.534 39.847 38.460 -0.246 0.000 1.207 314 Y HN 0.271 nan 8.280 nan 0.000 0.471 315 V N 8.531 128.234 119.914 -0.350 0.000 2.313 315 V HA 0.271 4.390 4.120 -0.001 0.000 0.262 315 V C -2.380 173.400 176.094 -0.523 0.000 1.011 315 V CA -1.750 60.374 62.300 -0.294 0.000 0.858 315 V CB 0.485 32.315 31.823 0.012 0.000 1.104 315 V HN 0.691 nan 8.190 nan 0.000 0.456 316 P HA 0.135 nan 4.420 nan 0.000 0.261 316 P C -1.977 175.280 177.300 -0.073 0.000 1.203 316 P CA -0.927 61.843 63.100 -0.551 0.000 0.767 316 P CB 0.905 32.450 31.700 -0.258 0.000 0.785 317 P HA -0.062 nan 4.420 nan 0.000 0.222 317 P C 0.339 177.697 177.300 0.096 0.000 1.153 317 P CA 1.335 64.472 63.100 0.060 0.000 0.798 317 P CB 0.295 32.032 31.700 0.062 0.000 0.796 318 T N -6.078 108.489 114.554 0.021 0.000 2.821 318 T HA 0.640 4.989 4.350 -0.001 0.000 0.306 318 T C 0.862 175.392 174.700 -0.284 0.000 1.313 318 T CA -0.184 61.901 62.100 -0.025 0.000 1.012 318 T CB 1.285 70.166 68.868 0.022 0.000 1.298 318 T HN -0.102 nan 8.240 nan 0.000 0.502 319 A N 0.616 123.213 122.820 -0.371 0.000 2.015 319 A HA 0.347 4.666 4.320 -0.001 0.000 0.219 319 A C 2.459 179.965 177.584 -0.130 0.000 1.163 319 A CA 1.857 53.628 52.037 -0.444 0.000 0.646 319 A CB -1.355 17.519 19.000 -0.209 0.000 0.806 319 A HN 1.380 nan 8.150 nan 0.000 0.448 320 A N 0.015 122.827 122.820 -0.013 0.000 1.898 320 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 320 A C 1.826 179.515 177.584 0.176 0.000 1.181 320 A CA 2.018 54.137 52.037 0.138 0.000 0.620 320 A CB -0.661 18.390 19.000 0.084 0.000 0.819 320 A HN 0.548 nan 8.150 nan 0.000 0.442 321 D N -0.779 119.680 120.400 0.099 0.000 2.144 321 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 321 D C 1.786 178.187 176.300 0.169 0.000 0.978 321 D CA 1.221 55.311 54.000 0.150 0.000 0.833 321 D CB -0.120 40.772 40.800 0.153 0.000 0.961 321 D HN 0.287 nan 8.370 nan 0.000 0.470 322 L N 0.240 121.530 121.223 0.111 0.000 2.046 322 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 322 L C 2.098 178.984 176.870 0.027 0.000 1.077 322 L CA 2.000 56.922 54.840 0.138 0.000 0.747 322 L CB -0.879 41.218 42.059 0.063 0.000 0.896 322 L HN 0.066 nan 8.230 nan 0.000 0.432 323 A N -0.151 122.639 122.820 -0.049 0.000 1.851 323 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 323 A C 2.432 179.844 177.584 -0.286 0.000 1.195 323 A CA 1.938 53.793 52.037 -0.304 0.000 0.622 323 A CB -0.677 17.998 19.000 -0.542 0.000 0.831 323 A HN 0.496 nan 8.150 nan 0.000 0.444 324 R N -1.100 119.465 120.500 0.107 0.000 2.112 324 R HA -0.213 4.127 4.340 -0.001 0.000 0.242 324 R C 2.569 178.969 176.300 0.167 0.000 1.137 324 R CA 1.986 58.267 56.100 0.301 0.000 0.944 324 R CB -0.395 30.095 30.300 0.317 0.000 0.857 324 R HN 0.600 nan 8.270 nan 0.000 0.435 325 R N -0.230 120.308 120.500 0.063 0.000 2.091 325 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 325 R C 2.167 178.504 176.300 0.061 0.000 1.136 325 R CA 1.612 57.696 56.100 -0.027 0.000 0.959 325 R CB -0.318 29.799 30.300 -0.305 0.000 0.856 325 R HN 0.143 nan 8.270 nan 0.000 0.437 326 F N 0.500 120.353 119.950 -0.161 0.000 2.146 326 F HA -0.103 4.424 4.527 0.000 0.000 0.298 326 F C 1.495 177.255 175.800 -0.067 0.000 1.096 326 F CA 0.981 58.891 58.000 -0.151 0.000 1.275 326 F CB -0.539 38.311 39.000 -0.250 0.000 1.008 326 F HN -0.077 nan 8.300 nan 0.000 0.480 327 F N 0.745 120.667 119.950 -0.047 0.000 2.091 327 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 327 F C 2.714 178.473 175.800 -0.068 0.000 1.103 327 F CA 1.226 59.182 58.000 -0.074 0.000 1.228 327 F CB -1.771 37.294 39.000 0.109 0.000 0.984 327 F HN 0.049 nan 8.300 nan 0.000 0.477 328 A N -0.185 122.749 122.820 0.190 0.000 1.892 328 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 328 A C 2.196 179.804 177.584 0.041 0.000 1.188 328 A CA 1.870 53.967 52.037 0.101 0.000 0.631 328 A CB -1.555 17.501 19.000 0.093 0.000 0.822 328 A HN 0.399 nan 8.150 nan 0.000 0.447 329 F N 0.377 120.279 119.950 -0.080 0.000 2.102 329 F HA -0.116 4.411 4.527 0.000 0.000 0.298 329 F C 1.908 177.578 175.800 -0.216 0.000 1.105 329 F CA 1.777 59.714 58.000 -0.104 0.000 1.239 329 F CB -0.237 38.753 39.000 -0.017 0.000 0.991 329 F HN 0.144 nan 8.300 nan 0.000 0.474 330 L N 0.197 121.172 121.223 -0.414 0.000 2.027 330 L HA -0.233 4.107 4.340 -0.001 0.000 0.206 330 L C 2.267 178.761 176.870 -0.626 0.000 1.074 330 L CA 1.832 56.168 54.840 -0.840 0.000 0.745 330 L CB -1.019 40.107 42.059 -1.556 0.000 0.898 330 L HN 0.254 nan 8.230 nan 0.000 0.433 331 N N -0.013 118.507 118.700 -0.301 0.000 2.094 331 N HA -0.293 4.446 4.740 -0.001 0.000 0.191 331 N C 1.810 177.275 175.510 -0.076 0.000 1.023 331 N CA 1.795 54.861 53.050 0.026 0.000 0.857 331 N CB 0.079 38.609 38.487 0.071 0.000 1.013 331 N HN 0.323 nan 8.380 nan 0.000 0.426 332 E N -0.188 119.900 120.200 -0.186 0.000 2.016 332 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 332 E C 2.090 178.515 176.600 -0.292 0.000 0.985 332 E CA 0.714 56.993 56.400 -0.203 0.000 0.802 332 E CB -0.148 29.436 29.700 -0.194 0.000 0.762 332 E HN 0.181 nan 8.360 nan 0.000 0.448 333 R N 0.170 120.339 120.500 -0.552 0.000 2.159 333 R HA -0.067 4.272 4.340 -0.001 0.000 0.237 333 R C 1.358 177.477 176.300 -0.301 0.000 1.131 333 R CA 1.495 57.257 56.100 -0.563 0.000 0.982 333 R CB -0.088 29.535 30.300 -1.127 0.000 0.868 333 R HN 0.273 nan 8.270 nan 0.000 0.453 334 M N 0.723 120.188 119.600 -0.224 0.000 2.571 334 M HA 0.120 4.599 4.480 -0.001 0.000 0.235 334 M C 0.461 176.745 176.300 -0.027 0.000 1.216 334 M CA 0.304 55.560 55.300 -0.073 0.000 0.979 334 M CB 0.509 33.141 32.600 0.053 0.000 1.616 334 M HN 0.007 nan 8.290 nan 0.000 0.469 335 E N 1.170 121.333 120.200 -0.062 0.000 2.106 335 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 335 E C 2.108 178.682 176.600 -0.044 0.000 0.984 335 E CA 0.919 57.291 56.400 -0.046 0.000 0.806 335 E CB -0.079 29.587 29.700 -0.057 0.000 0.750 335 E HN 0.402 nan 8.360 nan 0.000 0.458 336 L N 0.601 121.787 121.223 -0.060 0.000 2.131 336 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 336 L C 0.805 177.655 176.870 -0.034 0.000 1.092 336 L CA 0.783 55.593 54.840 -0.050 0.000 0.759 336 L CB -0.655 41.367 42.059 -0.061 0.000 0.903 336 L HN -0.099 nan 8.230 nan 0.000 0.435 337 V N 1.212 121.110 119.914 -0.027 0.000 2.408 337 V HA 0.067 4.186 4.120 -0.001 0.000 0.267 337 V C 0.355 176.443 176.094 -0.010 0.000 1.047 337 V CA -0.554 61.738 62.300 -0.013 0.000 0.937 337 V CB 0.461 32.284 31.823 0.001 0.000 0.999 337 V HN 0.356 nan 8.190 nan 0.000 0.472 338 N N 4.005 122.697 118.700 -0.013 0.000 2.416 338 N HA 0.289 5.028 4.740 -0.001 0.000 0.271 338 N C 0.614 176.117 175.510 -0.011 0.000 1.245 338 N CA 0.081 53.122 53.050 -0.014 0.000 0.940 338 N CB 0.660 39.138 38.487 -0.015 0.000 1.175 338 N HN 0.883 nan 8.380 nan 0.000 0.483 339 G N 0.000 108.793 108.800 -0.011 0.000 5.446 339 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 339 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 339 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925