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 1pme_1_A DATA FIRST_RESID 16 DATA SEQUENCE GQVFDVGPRY TNLSYIGXXX YGMVCSAYDN VNKVRVAIKK ISPFEHQTYC DATA SEQUENCE QRTLREIKIL LRFRHENIIG INDIIRAPTI EQMKDVYLVT HLMGADLYKL DATA SEQUENCE LKTQHLSNDH ICYFLYQILR GLKYIHSANV LHRDLKPSNL LLNTTXDLKI DATA SEQUENCE CDFGLARVAD PDHDHTGFLT EYVATRWYRA PEIMLNSKGY TKSIDIWSVG DATA SEQUENCE CILAEMLSNR PIFPGKHYLD QLNHILGILG SPSQEDLNCI INLKARNYLL DATA SEQUENCE SLPHKNKVPW NRLFPNADSK ALDLLDKMLT FNPHKRIEVE QALAHPYLEQ DATA SEQUENCE YYDPSDEPIA EAPFXXXXXX XXLPKEKLKE LIFEETARFQ PGYRS 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 16 G C 0.000 174.908 174.900 0.014 0.000 0.946 16 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 17 Q N 0.679 120.522 119.800 0.072 0.000 2.576 17 Q HA 0.695 5.034 4.340 -0.002 0.000 0.249 17 Q C -0.183 175.920 176.000 0.173 0.000 1.041 17 Q CA -0.795 55.071 55.803 0.105 0.000 0.928 17 Q CB 1.496 30.296 28.738 0.104 0.000 1.302 17 Q HN 0.238 nan 8.270 nan 0.000 0.504 18 V N 1.235 121.248 119.914 0.164 0.000 2.584 18 V HA -0.063 4.056 4.120 -0.002 0.000 0.303 18 V C -0.360 175.931 176.094 0.329 0.000 1.035 18 V CA 0.869 63.289 62.300 0.200 0.000 1.172 18 V CB -0.982 30.932 31.823 0.151 0.000 0.896 18 V HN 0.691 nan 8.190 nan 0.000 0.486 19 F N 4.580 124.624 119.950 0.157 0.000 2.577 19 F HA 0.281 4.808 4.527 -0.001 0.000 0.359 19 F C 0.196 176.014 175.800 0.030 0.000 1.535 19 F CA -1.109 57.018 58.000 0.211 0.000 1.093 19 F CB 0.647 39.748 39.000 0.168 0.000 1.613 19 F HN 0.670 nan 8.300 nan 0.000 0.558 20 D N 1.945 122.371 120.400 0.043 0.000 2.402 20 D HA 0.083 4.722 4.640 -0.002 0.000 0.235 20 D C 0.813 176.874 176.300 -0.398 0.000 1.226 20 D CA -0.140 53.816 54.000 -0.073 0.000 0.918 20 D CB 1.307 42.113 40.800 0.011 0.000 1.043 20 D HN 0.308 nan 8.370 nan 0.000 0.506 21 V N 0.263 119.987 119.914 -0.316 0.000 3.421 21 V HA 0.459 4.578 4.120 -0.002 0.000 0.316 21 V C 1.091 177.170 176.094 -0.026 0.000 1.347 21 V CA 0.119 62.205 62.300 -0.355 0.000 1.183 21 V CB -1.005 30.716 31.823 -0.169 0.000 1.092 21 V HN 0.897 nan 8.190 nan 0.000 0.433 22 G N 1.668 110.448 108.800 -0.033 0.000 2.795 22 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.664 22 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.664 22 G C -1.150 173.758 174.900 0.014 0.000 1.381 22 G CA -0.148 44.955 45.100 0.005 0.000 0.853 22 G HN 0.326 nan 8.290 nan 0.000 0.545 23 P HA -0.101 nan 4.420 nan 0.000 0.221 23 P C 1.617 178.875 177.300 -0.070 0.000 1.150 23 P CA 1.328 64.415 63.100 -0.021 0.000 0.800 23 P CB 0.041 31.727 31.700 -0.022 0.000 0.787 24 R N -0.617 119.779 120.500 -0.172 0.000 2.096 24 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 24 R C 0.168 176.163 176.300 -0.507 0.000 1.127 24 R CA 1.013 56.873 56.100 -0.399 0.000 0.968 24 R CB -0.249 29.677 30.300 -0.624 0.000 0.861 24 R HN 0.153 nan 8.270 nan 0.000 0.440 25 Y N 0.685 120.977 120.300 -0.013 0.000 2.342 25 Y HA 0.260 4.809 4.550 -0.003 0.000 0.338 25 Y C 0.301 176.233 175.900 0.054 0.000 0.965 25 Y CA -0.654 57.452 58.100 0.010 0.000 1.159 25 Y CB 1.750 40.212 38.460 0.002 0.000 1.157 25 Y HN 0.019 nan 8.280 nan 0.000 0.486 26 T N -1.454 113.235 114.554 0.224 0.000 2.773 26 T HA 0.398 4.746 4.350 -0.002 0.000 0.278 26 T C -0.246 174.566 174.700 0.185 0.000 1.011 26 T CA -1.206 61.003 62.100 0.182 0.000 1.014 26 T CB 1.081 70.044 68.868 0.159 0.000 1.293 26 T HN 0.515 nan 8.240 nan 0.000 0.554 27 N N 0.537 119.309 118.700 0.120 0.000 2.714 27 N HA -0.122 4.616 4.740 -0.002 0.000 0.253 27 N C -0.777 174.776 175.510 0.071 0.000 1.024 27 N CA 0.237 53.336 53.050 0.081 0.000 0.726 27 N CB -1.611 36.919 38.487 0.072 0.000 0.908 27 N HN 0.660 nan 8.380 nan 0.000 0.542 28 L N 0.075 121.327 121.223 0.048 0.000 2.410 28 L HA 0.198 4.537 4.340 -0.002 0.000 0.273 28 L C 0.977 177.831 176.870 -0.027 0.000 1.144 28 L CA 0.348 55.183 54.840 -0.007 0.000 0.863 28 L CB 0.939 42.965 42.059 -0.056 0.000 1.140 28 L HN 0.175 nan 8.230 nan 0.000 0.463 29 S N 2.770 118.448 115.700 -0.037 0.000 2.561 29 S HA 0.332 4.800 4.470 -0.002 0.000 0.303 29 S C -0.719 173.867 174.600 -0.023 0.000 1.110 29 S CA -0.603 57.591 58.200 -0.010 0.000 1.034 29 S CB 0.616 63.817 63.200 0.002 0.000 1.010 29 S HN 0.364 nan 8.310 nan 0.000 0.482 30 Y N 5.269 125.497 120.300 -0.120 0.000 2.578 30 Y HA 0.291 4.839 4.550 -0.002 0.000 0.339 30 Y C 0.599 176.451 175.900 -0.081 0.000 1.231 30 Y CA 0.671 58.695 58.100 -0.127 0.000 1.461 30 Y CB 0.317 38.718 38.460 -0.098 0.000 1.323 30 Y HN 0.736 nan 8.280 nan 0.000 0.590 31 I N 2.135 122.172 120.570 -0.888 0.000 3.669 31 I HA 0.403 4.571 4.170 -0.002 0.000 0.255 31 I C 0.825 176.406 176.117 -0.894 0.000 1.144 31 I CA 0.334 61.242 61.300 -0.654 0.000 1.447 31 I CB 0.844 38.645 38.000 -0.332 0.000 1.622 31 I HN 0.736 nan 8.210 nan 0.000 0.435 37 G N -0.227 108.541 108.800 -0.054 0.000 2.435 37 G HA2 0.434 4.393 3.960 -0.002 0.000 0.228 37 G HA3 0.434 4.393 3.960 -0.002 0.000 0.228 37 G C -1.703 173.222 174.900 0.042 0.000 1.198 37 G CA -0.818 44.283 45.100 0.002 0.000 0.948 37 G HN 0.064 nan 8.290 nan 0.000 0.487 38 M N 0.819 120.507 119.600 0.148 0.000 2.472 38 M HA 0.728 5.207 4.480 -0.002 0.000 0.331 38 M C -1.201 175.256 176.300 0.262 0.000 1.170 38 M CA -0.761 54.683 55.300 0.240 0.000 1.009 38 M CB 1.980 34.820 32.600 0.399 0.000 1.672 38 M HN 0.309 nan 8.290 nan 0.000 0.453 39 V N 3.639 123.599 119.914 0.077 0.000 2.459 39 V HA 0.554 4.672 4.120 -0.002 0.000 0.295 39 V C -0.682 175.350 176.094 -0.102 0.000 1.029 39 V CA -0.494 61.821 62.300 0.025 0.000 0.874 39 V CB 1.452 33.228 31.823 -0.079 0.000 0.985 39 V HN 1.009 nan 8.190 nan 0.000 0.438 40 C N 2.443 121.707 119.300 -0.060 0.000 2.994 40 C HA 0.688 5.147 4.460 -0.002 0.000 0.304 40 C C 0.370 175.307 174.990 -0.088 0.000 1.273 40 C CA -0.548 58.348 59.018 -0.204 0.000 1.537 40 C CB 2.360 29.756 27.740 -0.573 0.000 2.001 40 C HN 0.859 nan 8.230 nan 0.000 0.471 41 S N 0.677 116.328 115.700 -0.081 0.000 2.617 41 S HA 0.888 5.356 4.470 -0.002 0.000 0.283 41 S C -0.380 174.232 174.600 0.021 0.000 1.189 41 S CA 0.098 58.289 58.200 -0.016 0.000 1.036 41 S CB 0.993 64.189 63.200 -0.006 0.000 1.014 41 S HN 1.250 nan 8.310 nan 0.000 0.522 42 A N 2.317 125.183 122.820 0.077 0.000 2.599 42 A HA 0.628 4.947 4.320 -0.002 0.000 0.290 42 A C -2.124 175.604 177.584 0.239 0.000 1.101 42 A CA -0.606 51.522 52.037 0.151 0.000 0.674 42 A CB 0.796 19.892 19.000 0.161 0.000 1.277 42 A HN 0.888 nan 8.150 nan 0.000 0.419 43 Y N 1.244 121.630 120.300 0.143 0.000 2.331 43 Y HA 0.504 5.053 4.550 -0.002 0.000 0.338 43 Y C -0.379 175.625 175.900 0.173 0.000 0.976 43 Y CA -0.906 57.271 58.100 0.128 0.000 1.137 43 Y CB 1.266 39.769 38.460 0.073 0.000 1.172 43 Y HN 0.654 nan 8.280 nan 0.000 0.478 44 D N 5.291 125.482 120.400 -0.348 0.000 2.374 44 D HA 0.048 4.687 4.640 -0.002 0.000 0.240 44 D C 0.322 176.187 176.300 -0.725 0.000 1.229 44 D CA 0.244 54.042 54.000 -0.336 0.000 0.895 44 D CB 0.336 41.100 40.800 -0.060 0.000 1.046 44 D HN 0.715 nan 8.370 nan 0.000 0.498 45 N N 2.609 120.977 118.700 -0.553 0.000 2.519 45 N HA -0.090 4.649 4.740 -0.002 0.000 0.186 45 N C 1.353 176.723 175.510 -0.233 0.000 1.062 45 N CA 0.407 53.248 53.050 -0.347 0.000 0.910 45 N CB 0.748 39.160 38.487 -0.126 0.000 0.958 45 N HN 0.307 nan 8.380 nan 0.000 0.445 46 V N 0.830 120.592 119.914 -0.253 0.000 2.484 46 V HA -0.016 4.102 4.120 -0.002 0.000 0.236 46 V C 1.367 177.399 176.094 -0.104 0.000 1.062 46 V CA 0.945 63.157 62.300 -0.148 0.000 1.081 46 V CB -0.379 31.362 31.823 -0.137 0.000 0.751 46 V HN 0.160 nan 8.190 nan 0.000 0.484 47 N N 0.167 118.809 118.700 -0.098 0.000 2.521 47 N HA -0.042 4.697 4.740 -0.002 0.000 0.188 47 N C 0.069 175.545 175.510 -0.057 0.000 1.146 47 N CA 0.035 53.062 53.050 -0.039 0.000 0.893 47 N CB 0.106 38.608 38.487 0.025 0.000 0.975 47 N HN 0.143 nan 8.380 nan 0.000 0.451 48 K N -0.646 119.662 120.400 -0.153 0.000 3.088 48 K HA -0.138 4.181 4.320 -0.002 0.000 0.273 48 K C -0.733 175.848 176.600 -0.033 0.000 1.111 48 K CA 0.614 56.822 56.287 -0.132 0.000 0.803 48 K CB -2.577 29.941 32.500 0.030 0.000 1.226 48 K HN 0.272 nan 8.250 nan 0.000 0.485 49 V N -2.991 116.872 119.914 -0.084 0.000 2.960 49 V HA 0.702 4.821 4.120 -0.002 0.000 0.315 49 V C 0.326 176.469 176.094 0.081 0.000 1.087 49 V CA -1.400 60.931 62.300 0.052 0.000 0.982 49 V CB 2.465 34.331 31.823 0.072 0.000 1.039 49 V HN 0.152 nan 8.190 nan 0.000 0.437 50 R N 1.727 122.328 120.500 0.169 0.000 2.265 50 R HA 0.670 5.009 4.340 -0.002 0.000 0.314 50 R C -0.394 175.989 176.300 0.138 0.000 1.053 50 R CA 0.113 56.327 56.100 0.190 0.000 0.931 50 R CB 0.853 31.258 30.300 0.175 0.000 1.024 50 R HN 1.094 nan 8.270 nan 0.000 0.457 51 V N 0.773 120.760 119.914 0.122 0.000 3.166 51 V HA 0.972 5.090 4.120 -0.002 0.000 0.317 51 V C -0.595 175.512 176.094 0.023 0.000 1.136 51 V CA -0.998 61.345 62.300 0.072 0.000 1.035 51 V CB 1.834 33.677 31.823 0.033 0.000 1.110 51 V HN 0.807 nan 8.190 nan 0.000 0.450 52 A N 1.631 124.439 122.820 -0.020 0.000 2.343 52 A HA 0.902 5.221 4.320 -0.002 0.000 0.316 52 A C -0.766 176.785 177.584 -0.056 0.000 1.104 52 A CA -0.656 51.365 52.037 -0.027 0.000 0.768 52 A CB 0.754 19.740 19.000 -0.024 0.000 1.213 52 A HN 0.851 nan 8.150 nan 0.000 0.456 53 I N 1.576 122.150 120.570 0.006 0.000 2.509 53 I HA 0.443 4.612 4.170 -0.002 0.000 0.293 53 I C -0.106 176.128 176.117 0.195 0.000 1.020 53 I CA -0.589 60.741 61.300 0.051 0.000 1.088 53 I CB 2.275 40.334 38.000 0.099 0.000 1.267 53 I HN 0.669 nan 8.210 nan 0.000 0.430 54 K N 6.273 126.727 120.400 0.091 0.000 2.323 54 K HA 0.382 4.701 4.320 -0.002 0.000 0.259 54 K C -0.892 175.687 176.600 -0.035 0.000 0.947 54 K CA -0.755 55.575 56.287 0.073 0.000 0.819 54 K CB 1.677 34.161 32.500 -0.027 0.000 1.109 54 K HN 0.520 nan 8.250 nan 0.000 0.429 55 K N 5.877 126.233 120.400 -0.073 0.000 2.227 55 K HA 0.301 4.619 4.320 -0.002 0.000 0.280 55 K C -0.936 175.495 176.600 -0.282 0.000 1.041 55 K CA -0.432 55.595 56.287 -0.434 0.000 0.905 55 K CB 0.601 32.809 32.500 -0.486 0.000 1.068 55 K HN 0.565 nan 8.250 nan 0.000 0.470 56 I N 2.996 123.361 120.570 -0.342 0.000 2.436 56 I HA 0.155 4.323 4.170 -0.002 0.000 0.289 56 I C -0.683 175.294 176.117 -0.234 0.000 1.010 56 I CA -0.706 60.478 61.300 -0.193 0.000 1.098 56 I CB 2.200 40.113 38.000 -0.145 0.000 1.266 56 I HN 0.503 nan 8.210 nan 0.000 0.434 57 S N 7.262 122.877 115.700 -0.141 0.000 2.269 57 S HA 0.321 4.789 4.470 -0.002 0.000 0.194 57 S C -1.908 172.567 174.600 -0.208 0.000 1.547 57 S CA -0.801 57.293 58.200 -0.177 0.000 1.186 57 S CB 0.689 63.852 63.200 -0.061 0.000 1.069 57 S HN 0.586 nan 8.310 nan 0.000 0.473 58 P HA 0.254 nan 4.420 nan 0.000 0.277 58 P C 0.669 177.692 177.300 -0.461 0.000 1.260 58 P CA -0.087 62.712 63.100 -0.502 0.000 0.878 58 P CB -0.013 31.363 31.700 -0.539 0.000 1.319 59 F N 1.605 121.504 119.950 -0.084 0.000 2.449 59 F HA -0.075 4.452 4.527 0.001 0.000 0.299 59 F C 2.121 177.810 175.800 -0.185 0.000 1.092 59 F CA 0.789 58.723 58.000 -0.110 0.000 1.446 59 F CB -1.111 37.841 39.000 -0.080 0.000 1.084 59 F HN -0.039 nan 8.300 nan 0.000 0.567 60 E N -0.910 119.181 120.200 -0.181 0.000 2.285 60 E HA -0.047 4.301 4.350 -0.002 0.000 0.194 60 E C 0.186 176.366 176.600 -0.701 0.000 0.997 60 E CA 0.700 56.838 56.400 -0.437 0.000 0.845 60 E CB -0.091 29.260 29.700 -0.583 0.000 0.782 60 E HN 0.407 nan 8.360 nan 0.000 0.491 61 H N -0.087 118.805 119.070 -0.297 0.000 2.679 61 H HA 0.159 4.714 4.556 -0.002 0.000 0.360 61 H C 0.800 175.960 175.328 -0.280 0.000 1.105 61 H CA -0.493 55.305 56.048 -0.417 0.000 1.196 61 H CB 1.897 31.084 29.762 -0.959 0.000 1.636 61 H HN -0.077 nan 8.280 nan 0.000 0.531 62 Q N 1.708 121.470 119.800 -0.064 0.000 2.096 62 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 62 Q C 1.393 177.382 176.000 -0.018 0.000 0.982 62 Q CA 2.500 58.282 55.803 -0.035 0.000 0.850 62 Q CB 0.093 28.816 28.738 -0.026 0.000 0.901 62 Q HN 0.854 nan 8.270 nan 0.000 0.422 63 T N -1.355 113.189 114.554 -0.016 0.000 2.777 63 T HA -0.135 4.213 4.350 -0.002 0.000 0.266 63 T C 1.788 176.574 174.700 0.143 0.000 1.040 63 T CA 1.261 63.402 62.100 0.068 0.000 1.141 63 T CB -0.640 68.292 68.868 0.107 0.000 0.868 63 T HN 0.181 nan 8.240 nan 0.000 0.444 64 Y N 0.976 121.117 120.300 -0.265 0.000 2.242 64 Y HA 0.076 4.624 4.550 -0.002 0.000 0.291 64 Y C 3.128 178.767 175.900 -0.434 0.000 1.137 64 Y CA -1.024 56.678 58.100 -0.663 0.000 1.181 64 Y CB -1.500 36.335 38.460 -1.041 0.000 0.989 64 Y HN 0.339 nan 8.280 nan 0.000 0.527 65 C N 0.387 119.633 119.300 -0.090 0.000 2.440 65 C HA -0.181 4.277 4.460 -0.002 0.000 0.278 65 C C 2.854 177.845 174.990 0.001 0.000 1.295 65 C CA 1.301 60.287 59.018 -0.054 0.000 1.738 65 C CB -1.190 26.555 27.740 0.010 0.000 1.987 65 C HN 0.667 nan 8.230 nan 0.000 0.492 66 Q N 0.500 120.307 119.800 0.011 0.000 2.119 66 Q HA -0.178 4.161 4.340 -0.002 0.000 0.201 66 Q C 2.038 178.046 176.000 0.013 0.000 0.972 66 Q CA 1.432 57.242 55.803 0.013 0.000 0.847 66 Q CB -0.319 28.424 28.738 0.009 0.000 0.903 66 Q HN 0.362 nan 8.270 nan 0.000 0.433 67 R N 0.673 121.199 120.500 0.042 0.000 2.075 67 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 67 R C 2.318 178.650 176.300 0.054 0.000 1.126 67 R CA 2.010 58.145 56.100 0.058 0.000 0.963 67 R CB -1.070 29.323 30.300 0.156 0.000 0.858 67 R HN 0.377 nan 8.270 nan 0.000 0.435 68 T N 1.645 116.253 114.554 0.091 0.000 2.746 68 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 68 T C 1.618 176.324 174.700 0.009 0.000 1.039 68 T CA 0.973 63.105 62.100 0.053 0.000 1.142 68 T CB -0.200 68.683 68.868 0.026 0.000 0.866 68 T HN 0.078 nan 8.240 nan 0.000 0.444 69 L N 1.132 122.364 121.223 0.016 0.000 2.027 69 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 69 L C 2.668 179.526 176.870 -0.019 0.000 1.074 69 L CA 1.703 56.554 54.840 0.018 0.000 0.745 69 L CB -0.611 41.469 42.059 0.035 0.000 0.898 69 L HN 0.216 nan 8.230 nan 0.000 0.433 70 R N 0.116 120.591 120.500 -0.041 0.000 2.094 70 R HA -0.278 4.061 4.340 -0.002 0.000 0.239 70 R C 2.249 178.459 176.300 -0.149 0.000 1.137 70 R CA 2.299 58.339 56.100 -0.100 0.000 0.943 70 R CB -0.285 29.959 30.300 -0.094 0.000 0.850 70 R HN 0.514 nan 8.270 nan 0.000 0.433 71 E N 0.194 120.329 120.200 -0.108 0.000 2.072 71 E HA -0.181 4.167 4.350 -0.002 0.000 0.191 71 E C 2.044 178.549 176.600 -0.159 0.000 0.985 71 E CA 1.435 57.757 56.400 -0.129 0.000 0.801 71 E CB -0.102 29.556 29.700 -0.070 0.000 0.750 71 E HN 0.455 nan 8.360 nan 0.000 0.452 72 I N 0.998 121.512 120.570 -0.093 0.000 2.226 72 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 72 I C 2.546 178.627 176.117 -0.059 0.000 1.100 72 I CA 1.107 62.367 61.300 -0.066 0.000 1.374 72 I CB -0.278 37.713 38.000 -0.015 0.000 1.057 72 I HN 0.088 nan 8.210 nan 0.000 0.413 73 K N 0.750 121.121 120.400 -0.049 0.000 2.026 73 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 73 K C 2.111 178.712 176.600 0.002 0.000 1.048 73 K CA 1.480 57.780 56.287 0.021 0.000 0.929 73 K CB -0.267 32.274 32.500 0.069 0.000 0.713 73 K HN 0.338 nan 8.250 nan 0.000 0.439 74 I N 1.262 121.657 120.570 -0.291 0.000 2.142 74 I HA -0.283 3.886 4.170 -0.002 0.000 0.240 74 I C 2.330 178.012 176.117 -0.724 0.000 1.078 74 I CA 1.144 62.028 61.300 -0.694 0.000 1.343 74 I CB -0.250 37.161 38.000 -0.981 0.000 1.046 74 I HN 0.079 nan 8.210 nan 0.000 0.405 75 L N -0.266 120.642 121.223 -0.524 0.000 2.131 75 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 75 L C 2.369 179.184 176.870 -0.092 0.000 1.092 75 L CA 0.824 55.456 54.840 -0.347 0.000 0.759 75 L CB -0.379 41.521 42.059 -0.265 0.000 0.903 75 L HN 0.267 nan 8.230 nan 0.000 0.435 76 L N -0.591 120.616 121.223 -0.027 0.000 2.240 76 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 76 L C 2.584 179.523 176.870 0.115 0.000 1.106 76 L CA 1.443 56.331 54.840 0.080 0.000 0.793 76 L CB -0.641 41.480 42.059 0.104 0.000 0.927 76 L HN 0.129 nan 8.230 nan 0.000 0.446 77 R N -1.521 119.065 120.500 0.144 0.000 2.100 77 R HA 0.004 4.342 4.340 -0.002 0.000 0.220 77 R C 0.297 176.853 176.300 0.427 0.000 1.091 77 R CA 0.209 56.444 56.100 0.224 0.000 0.986 77 R CB 0.061 30.496 30.300 0.226 0.000 0.888 77 R HN -0.059 nan 8.270 nan 0.000 0.444 78 F N 1.171 121.228 119.950 0.179 0.000 2.484 78 F HA 0.260 4.786 4.527 -0.002 0.000 0.360 78 F C 0.313 176.170 175.800 0.095 0.000 1.101 78 F CA -0.243 57.903 58.000 0.242 0.000 1.251 78 F CB 0.996 40.073 39.000 0.128 0.000 1.132 78 F HN -0.055 nan 8.300 nan 0.000 0.570 79 R N 2.597 123.198 120.500 0.168 0.000 2.521 79 R HA 0.397 4.736 4.340 -0.002 0.000 0.295 79 R C -2.099 174.050 176.300 -0.252 0.000 1.183 79 R CA -0.507 55.599 56.100 0.011 0.000 0.957 79 R CB 0.434 30.781 30.300 0.079 0.000 1.171 79 R HN 0.776 nan 8.270 nan 0.000 0.494 80 H N 0.532 119.379 119.070 -0.371 0.000 3.085 80 H HA 0.228 4.783 4.556 -0.002 0.000 0.356 80 H C -0.096 175.105 175.328 -0.211 0.000 1.178 80 H CA -0.506 55.270 56.048 -0.454 0.000 1.214 80 H CB 1.739 30.976 29.762 -0.875 0.000 1.881 80 H HN 0.637 nan 8.280 nan 0.000 0.538 81 E N 2.036 121.938 120.200 -0.496 0.000 2.160 81 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 81 E C 0.192 176.750 176.600 -0.070 0.000 0.991 81 E CA 1.371 57.628 56.400 -0.238 0.000 0.810 81 E CB 0.018 29.559 29.700 -0.265 0.000 0.742 81 E HN 0.547 nan 8.360 nan 0.000 0.466 82 N N 0.190 118.944 118.700 0.090 0.000 2.295 82 N HA 0.209 4.947 4.740 -0.002 0.000 0.221 82 N C -0.583 175.003 175.510 0.126 0.000 1.129 82 N CA 0.071 53.193 53.050 0.121 0.000 0.836 82 N CB 0.564 39.113 38.487 0.104 0.000 1.040 82 N HN 0.018 nan 8.380 nan 0.000 0.494 83 I N 0.334 120.984 120.570 0.134 0.000 2.619 83 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 83 I C -0.611 175.571 176.117 0.108 0.000 1.100 83 I CA -1.151 60.243 61.300 0.157 0.000 1.043 83 I CB 2.343 40.450 38.000 0.178 0.000 1.239 83 I HN -0.136 nan 8.210 nan 0.000 0.420 84 I N 4.227 124.869 120.570 0.120 0.000 2.662 84 I HA 0.152 4.321 4.170 -0.002 0.000 0.285 84 I C 0.860 176.988 176.117 0.018 0.000 1.161 84 I CA 1.035 62.370 61.300 0.060 0.000 1.415 84 I CB 0.424 38.458 38.000 0.058 0.000 1.385 84 I HN 0.622 nan 8.210 nan 0.000 0.552 85 G N 7.248 116.048 108.800 -0.000 0.000 2.389 85 G HA2 0.594 4.553 3.960 -0.002 0.000 0.328 85 G HA3 0.594 4.553 3.960 -0.002 0.000 0.328 85 G C -0.478 174.378 174.900 -0.073 0.000 1.133 85 G CA -0.677 44.414 45.100 -0.015 0.000 0.891 85 G HN 0.522 nan 8.290 nan 0.000 0.485 86 I N 2.300 122.832 120.570 -0.062 0.000 2.301 86 I HA 0.087 4.256 4.170 -0.002 0.000 0.292 86 I C 0.395 176.441 176.117 -0.119 0.000 1.046 86 I CA -0.726 60.491 61.300 -0.139 0.000 1.282 86 I CB 1.313 39.207 38.000 -0.177 0.000 1.409 86 I HN 0.438 nan 8.210 nan 0.000 0.484 87 N N 3.758 122.344 118.700 -0.189 0.000 2.376 87 N HA -0.004 4.734 4.740 -0.002 0.000 0.177 87 N C 0.017 175.480 175.510 -0.079 0.000 1.024 87 N CA 0.719 53.711 53.050 -0.096 0.000 0.893 87 N CB 0.097 38.473 38.487 -0.186 0.000 0.980 87 N HN 0.613 nan 8.380 nan 0.000 0.439 88 D N -1.004 119.171 120.400 -0.376 0.000 2.663 88 D HA 0.440 5.079 4.640 -0.002 0.000 0.233 88 D C -1.603 174.281 176.300 -0.694 0.000 1.240 88 D CA -0.481 53.226 54.000 -0.488 0.000 0.774 88 D CB 1.698 42.480 40.800 -0.031 0.000 1.443 88 D HN -0.190 nan 8.370 nan 0.000 0.441 89 I N 2.431 122.606 120.570 -0.659 0.000 2.534 89 I HA 0.431 4.600 4.170 -0.002 0.000 0.288 89 I C -0.658 175.414 176.117 -0.075 0.000 1.077 89 I CA -0.751 60.332 61.300 -0.361 0.000 1.051 89 I CB 1.879 39.653 38.000 -0.376 0.000 1.234 89 I HN 0.305 nan 8.210 nan 0.000 0.425 90 I N 6.890 127.466 120.570 0.011 0.000 2.362 90 I HA 0.535 4.703 4.170 -0.002 0.000 0.289 90 I C -0.226 176.005 176.117 0.190 0.000 0.994 90 I CA -0.375 60.977 61.300 0.087 0.000 1.158 90 I CB 1.217 39.225 38.000 0.013 0.000 1.315 90 I HN 0.626 nan 8.210 nan 0.000 0.451 91 R N 4.562 125.149 120.500 0.145 0.000 2.766 91 R HA 0.873 5.212 4.340 -0.002 0.000 0.270 91 R C -1.107 175.276 176.300 0.138 0.000 1.035 91 R CA -1.072 55.130 56.100 0.169 0.000 0.911 91 R CB 0.772 31.164 30.300 0.153 0.000 1.243 91 R HN 0.490 nan 8.270 nan 0.000 0.460 92 A N 0.720 123.632 122.820 0.153 0.000 2.386 92 A HA 0.376 4.695 4.320 -0.002 0.000 0.246 92 A C -1.707 175.982 177.584 0.175 0.000 1.089 92 A CA -1.278 50.841 52.037 0.137 0.000 0.790 92 A CB -0.348 18.720 19.000 0.113 0.000 1.042 92 A HN 0.687 nan 8.150 nan 0.000 0.497 93 P HA 0.018 nan 4.420 nan 0.000 0.223 93 P C 0.414 177.896 177.300 0.302 0.000 1.151 93 P CA 1.637 64.839 63.100 0.171 0.000 0.787 93 P CB 0.022 31.786 31.700 0.106 0.000 0.788 94 T N -4.985 109.707 114.554 0.231 0.000 2.916 94 T HA 0.423 4.771 4.350 -0.002 0.000 0.292 94 T C 0.853 175.445 174.700 -0.179 0.000 1.055 94 T CA -0.794 61.339 62.100 0.056 0.000 1.009 94 T CB 1.011 69.857 68.868 -0.037 0.000 1.118 94 T HN -0.242 nan 8.240 nan 0.000 0.497 95 I N 0.616 120.766 120.570 -0.700 0.000 2.286 95 I HA -0.122 4.047 4.170 -0.002 0.000 0.248 95 I C 2.350 178.248 176.117 -0.366 0.000 1.115 95 I CA 1.460 62.332 61.300 -0.714 0.000 1.392 95 I CB -0.049 37.466 38.000 -0.807 0.000 1.065 95 I HN 0.782 nan 8.210 nan 0.000 0.418 96 E N 0.310 120.353 120.200 -0.261 0.000 2.077 96 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 96 E C 2.081 178.611 176.600 -0.116 0.000 0.989 96 E CA 1.297 57.597 56.400 -0.167 0.000 0.800 96 E CB -0.117 29.511 29.700 -0.121 0.000 0.746 96 E HN 0.539 nan 8.360 nan 0.000 0.452 97 Q N -0.515 119.237 119.800 -0.081 0.000 2.389 97 Q HA 0.107 4.446 4.340 -0.002 0.000 0.204 97 Q C 0.465 176.459 176.000 -0.010 0.000 0.944 97 Q CA -0.047 55.740 55.803 -0.027 0.000 0.908 97 Q CB 0.125 28.868 28.738 0.008 0.000 1.002 97 Q HN 0.283 nan 8.270 nan 0.000 0.493 98 M N 1.595 121.165 119.600 -0.049 0.000 2.350 98 M HA 0.004 4.482 4.480 -0.002 0.000 0.338 98 M C -0.042 176.223 176.300 -0.058 0.000 1.559 98 M CA 0.240 55.522 55.300 -0.030 0.000 1.217 98 M CB 0.339 32.901 32.600 -0.063 0.000 1.808 98 M HN -0.149 nan 8.290 nan 0.000 0.458 99 K N 2.704 123.163 120.400 0.099 0.000 2.344 99 K HA 0.262 4.581 4.320 -0.002 0.000 0.200 99 K C -0.281 176.508 176.600 0.314 0.000 1.132 99 K CA 0.654 57.054 56.287 0.189 0.000 0.935 99 K CB 0.489 33.051 32.500 0.104 0.000 1.089 99 K HN 0.618 nan 8.250 nan 0.000 0.496 100 D N 0.553 121.059 120.400 0.177 0.000 2.419 100 D HA 0.401 5.040 4.640 -0.002 0.000 0.234 100 D C -0.599 175.692 176.300 -0.015 0.000 1.014 100 D CA -0.628 53.361 54.000 -0.018 0.000 0.919 100 D CB 2.794 43.420 40.800 -0.290 0.000 1.366 100 D HN -0.334 nan 8.370 nan 0.000 0.490 101 V N 1.111 120.904 119.914 -0.202 0.000 2.709 101 V HA 0.348 4.467 4.120 -0.002 0.000 0.308 101 V C -1.368 174.525 176.094 -0.335 0.000 1.062 101 V CA -0.775 61.467 62.300 -0.097 0.000 0.901 101 V CB 1.581 33.421 31.823 0.028 0.000 1.003 101 V HN 0.434 nan 8.190 nan 0.000 0.425 102 Y N 4.054 124.280 120.300 -0.125 0.000 2.328 102 Y HA 0.658 5.207 4.550 -0.003 0.000 0.336 102 Y C -0.057 175.720 175.900 -0.206 0.000 0.960 102 Y CA -0.686 57.291 58.100 -0.204 0.000 1.134 102 Y CB 1.624 39.924 38.460 -0.266 0.000 1.166 102 Y HN 0.402 nan 8.280 nan 0.000 0.464 103 L N 4.454 125.633 121.223 -0.074 0.000 2.309 103 L HA 0.734 5.073 4.340 -0.002 0.000 0.282 103 L C -0.701 176.065 176.870 -0.173 0.000 1.036 103 L CA -1.112 53.636 54.840 -0.154 0.000 0.806 103 L CB 1.288 43.262 42.059 -0.141 0.000 1.220 103 L HN 0.317 nan 8.230 nan 0.000 0.429 104 V N 1.559 121.321 119.914 -0.253 0.000 2.604 104 V HA 0.709 4.828 4.120 -0.002 0.000 0.305 104 V C -0.099 175.848 176.094 -0.245 0.000 1.043 104 V CA -0.369 61.766 62.300 -0.276 0.000 0.888 104 V CB 2.021 33.604 31.823 -0.400 0.000 0.995 104 V HN 0.878 nan 8.190 nan 0.000 0.429 105 T N 1.155 115.584 114.554 -0.208 0.000 2.792 105 T HA 0.421 4.770 4.350 -0.002 0.000 0.303 105 T C -1.079 173.518 174.700 -0.172 0.000 1.310 105 T CA -0.613 61.346 62.100 -0.235 0.000 1.007 105 T CB 1.266 70.043 68.868 -0.151 0.000 1.335 105 T HN 0.741 nan 8.240 nan 0.000 0.504 106 H N 1.558 120.621 119.070 -0.013 0.000 2.897 106 H HA 0.236 4.791 4.556 -0.002 0.000 0.347 106 H C 0.265 175.592 175.328 -0.003 0.000 1.068 106 H CA -0.205 55.843 56.048 0.000 0.000 1.426 106 H CB 0.417 30.183 29.762 0.008 0.000 1.410 106 H HN 0.377 nan 8.280 nan 0.000 0.597 107 L N 3.805 125.109 121.223 0.136 0.000 2.453 107 L HA 0.049 4.387 4.340 -0.002 0.000 0.272 107 L C -0.221 176.683 176.870 0.057 0.000 1.182 107 L CA 0.381 55.263 54.840 0.070 0.000 0.858 107 L CB 0.155 42.252 42.059 0.062 0.000 1.120 107 L HN 0.468 nan 8.230 nan 0.000 0.474 108 M N 5.227 124.844 119.600 0.028 0.000 2.022 108 M HA 0.271 4.750 4.480 -0.002 0.000 0.298 108 M C 1.070 177.369 176.300 -0.001 0.000 0.909 108 M CA -0.374 54.934 55.300 0.013 0.000 0.914 108 M CB 0.723 33.322 32.600 -0.000 0.000 1.486 108 M HN 0.745 nan 8.290 nan 0.000 0.415 109 G N 2.057 110.860 108.800 0.005 0.000 2.498 109 G HA2 0.196 4.154 3.960 -0.002 0.000 0.219 109 G HA3 0.196 4.154 3.960 -0.002 0.000 0.219 109 G C 0.523 175.417 174.900 -0.011 0.000 1.119 109 G CA 1.017 46.116 45.100 -0.001 0.000 0.766 109 G HN 0.729 nan 8.290 nan 0.000 0.552 110 A N -0.426 122.384 122.820 -0.017 0.000 2.525 110 A HA 0.738 5.057 4.320 -0.002 0.000 0.291 110 A C -1.383 176.174 177.584 -0.045 0.000 1.268 110 A CA -0.050 51.972 52.037 -0.024 0.000 0.712 110 A CB 1.359 20.350 19.000 -0.015 0.000 1.320 110 A HN 0.320 nan 8.150 nan 0.000 0.456 111 D N -2.032 118.340 120.400 -0.046 0.000 2.615 111 D HA 0.350 4.989 4.640 -0.002 0.000 0.267 111 D C 0.222 176.480 176.300 -0.070 0.000 1.236 111 D CA -0.710 53.248 54.000 -0.069 0.000 0.839 111 D CB 0.453 41.226 40.800 -0.045 0.000 1.380 111 D HN 0.278 nan 8.370 nan 0.000 0.433 112 L N -0.116 121.042 121.223 -0.108 0.000 2.131 112 L HA -0.119 4.219 4.340 -0.002 0.000 0.210 112 L C 1.691 178.568 176.870 0.012 0.000 1.092 112 L CA 1.175 55.956 54.840 -0.098 0.000 0.759 112 L CB -0.327 41.646 42.059 -0.144 0.000 0.903 112 L HN 0.557 nan 8.230 nan 0.000 0.435 113 Y N 1.091 121.346 120.300 -0.074 0.000 2.114 113 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 113 Y C 2.578 178.471 175.900 -0.012 0.000 1.143 113 Y CA 1.759 59.842 58.100 -0.028 0.000 1.135 113 Y CB -0.075 38.366 38.460 -0.032 0.000 0.980 113 Y HN 0.001 nan 8.280 nan 0.000 0.499 114 K N -0.512 119.926 120.400 0.064 0.000 2.057 114 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 114 K C 1.960 178.520 176.600 -0.066 0.000 1.049 114 K CA 1.499 57.771 56.287 -0.025 0.000 0.931 114 K CB -0.483 32.038 32.500 0.035 0.000 0.714 114 K HN 0.256 nan 8.250 nan 0.000 0.440 115 L N 1.299 122.499 121.223 -0.040 0.000 2.017 115 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 115 L C 1.999 178.846 176.870 -0.038 0.000 1.073 115 L CA 1.512 56.336 54.840 -0.026 0.000 0.745 115 L CB -0.362 41.691 42.059 -0.010 0.000 0.894 115 L HN 0.135 nan 8.230 nan 0.000 0.432 116 L N -1.189 119.997 121.223 -0.061 0.000 2.456 116 L HA -0.176 4.162 4.340 -0.002 0.000 0.224 116 L C 2.296 179.102 176.870 -0.106 0.000 1.148 116 L CA 0.699 55.495 54.840 -0.073 0.000 0.825 116 L CB -0.441 41.583 42.059 -0.057 0.000 0.937 116 L HN 0.252 nan 8.230 nan 0.000 0.450 117 K N -0.476 119.832 120.400 -0.154 0.000 2.217 117 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 117 K C 1.783 178.347 176.600 -0.060 0.000 1.051 117 K CA 1.769 57.968 56.287 -0.148 0.000 0.952 117 K CB 0.109 32.482 32.500 -0.212 0.000 0.736 117 K HN 0.437 nan 8.250 nan 0.000 0.453 118 T N -3.062 111.471 114.554 -0.035 0.000 2.992 118 T HA 0.119 4.468 4.350 -0.002 0.000 0.255 118 T C 0.331 175.051 174.700 0.033 0.000 0.938 118 T CA -0.543 61.559 62.100 0.003 0.000 0.895 118 T CB 0.452 69.319 68.868 -0.002 0.000 1.221 118 T HN -0.197 nan 8.240 nan 0.000 0.512 119 Q N 1.662 121.476 119.800 0.022 0.000 2.293 119 Q HA 0.448 4.786 4.340 -0.002 0.000 0.261 119 Q C -1.369 174.666 176.000 0.058 0.000 0.960 119 Q CA -0.386 55.441 55.803 0.041 0.000 0.882 119 Q CB 1.486 30.229 28.738 0.009 0.000 1.275 119 Q HN 0.481 nan 8.270 nan 0.000 0.445 120 H N 1.148 120.208 119.070 -0.016 0.000 2.548 120 H HA 0.312 4.866 4.556 -0.002 0.000 0.331 120 H C -0.632 174.683 175.328 -0.022 0.000 1.093 120 H CA -0.275 55.768 56.048 -0.007 0.000 1.367 120 H CB 0.649 30.411 29.762 -0.001 0.000 1.455 120 H HN 0.264 nan 8.280 nan 0.000 0.519 121 L N 2.849 124.070 121.223 -0.003 0.000 2.312 121 L HA 0.237 4.576 4.340 -0.002 0.000 0.281 121 L C 0.402 177.296 176.870 0.040 0.000 1.070 121 L CA -0.161 54.670 54.840 -0.014 0.000 0.805 121 L CB 1.202 43.257 42.059 -0.007 0.000 1.174 121 L HN 0.741 nan 8.230 nan 0.000 0.434 122 S N 1.826 117.567 115.700 0.067 0.000 2.614 122 S HA 0.121 4.590 4.470 -0.002 0.000 0.265 122 S C 1.083 175.731 174.600 0.081 0.000 1.303 122 S CA -0.248 58.012 58.200 0.100 0.000 1.000 122 S CB 0.392 63.678 63.200 0.144 0.000 0.935 122 S HN 0.727 nan 8.310 nan 0.000 0.551 123 N N 0.701 119.445 118.700 0.073 0.000 2.205 123 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 123 N C 0.599 176.146 175.510 0.062 0.000 1.015 123 N CA 1.570 54.673 53.050 0.089 0.000 0.862 123 N CB -0.306 38.242 38.487 0.102 0.000 0.986 123 N HN 0.654 nan 8.380 nan 0.000 0.429 124 D N -0.154 120.254 120.400 0.013 0.000 2.117 124 D HA -0.126 4.512 4.640 -0.002 0.000 0.197 124 D C 1.577 177.793 176.300 -0.140 0.000 0.987 124 D CA 1.171 55.134 54.000 -0.062 0.000 0.829 124 D CB -0.471 40.260 40.800 -0.114 0.000 0.961 124 D HN 0.501 nan 8.370 nan 0.000 0.460 125 H N 0.197 119.152 119.070 -0.190 0.000 2.357 125 H HA 0.080 4.634 4.556 -0.002 0.000 0.301 125 H C 2.268 177.227 175.328 -0.615 0.000 1.082 125 H CA 0.729 56.476 56.048 -0.501 0.000 1.342 125 H CB 0.013 29.447 29.762 -0.546 0.000 1.389 125 H HN 0.078 nan 8.280 nan 0.000 0.511 126 I N -0.675 119.817 120.570 -0.130 0.000 2.226 126 I HA -0.342 3.827 4.170 -0.002 0.000 0.245 126 I C 2.590 178.762 176.117 0.091 0.000 1.100 126 I CA 0.917 62.221 61.300 0.007 0.000 1.374 126 I CB -0.294 37.754 38.000 0.078 0.000 1.057 126 I HN 0.426 nan 8.210 nan 0.000 0.413 127 C N 0.110 119.454 119.300 0.074 0.000 2.446 127 C HA -0.230 4.228 4.460 -0.002 0.000 0.277 127 C C 2.894 177.901 174.990 0.029 0.000 1.275 127 C CA 0.667 59.676 59.018 -0.016 0.000 1.727 127 C CB -0.897 26.713 27.740 -0.217 0.000 2.010 127 C HN 0.570 nan 8.230 nan 0.000 0.486 128 Y N 0.500 120.684 120.300 -0.194 0.000 2.200 128 Y HA 0.004 4.553 4.550 -0.002 0.000 0.290 128 Y C 2.008 177.902 175.900 -0.011 0.000 1.137 128 Y CA 1.545 59.441 58.100 -0.341 0.000 1.163 128 Y CB -0.869 37.385 38.460 -0.343 0.000 0.988 128 Y HN 0.308 nan 8.280 nan 0.000 0.518 129 F N -0.529 119.370 119.950 -0.085 0.000 2.102 129 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 129 F C 2.357 178.079 175.800 -0.130 0.000 1.105 129 F CA 1.060 58.971 58.000 -0.147 0.000 1.239 129 F CB -1.577 37.401 39.000 -0.037 0.000 0.991 129 F HN 0.150 nan 8.300 nan 0.000 0.474 130 L N -0.648 120.671 121.223 0.160 0.000 2.042 130 L HA -0.263 4.075 4.340 -0.002 0.000 0.210 130 L C 2.377 179.271 176.870 0.040 0.000 1.076 130 L CA 1.664 56.555 54.840 0.085 0.000 0.749 130 L CB -1.208 40.938 42.059 0.145 0.000 0.893 130 L HN 0.208 nan 8.230 nan 0.000 0.432 131 Y N 0.201 120.457 120.300 -0.072 0.000 2.128 131 Y HA -0.295 4.254 4.550 -0.002 0.000 0.284 131 Y C 2.526 178.361 175.900 -0.109 0.000 1.154 131 Y CA 2.213 60.259 58.100 -0.090 0.000 1.149 131 Y CB -0.340 38.008 38.460 -0.188 0.000 0.976 131 Y HN 0.382 nan 8.280 nan 0.000 0.505 132 Q N -0.192 119.439 119.800 -0.282 0.000 2.119 132 Q HA -0.140 4.199 4.340 -0.002 0.000 0.201 132 Q C 2.320 178.172 176.000 -0.247 0.000 0.972 132 Q CA 1.891 57.498 55.803 -0.326 0.000 0.847 132 Q CB -0.149 28.399 28.738 -0.316 0.000 0.903 132 Q HN 0.562 nan 8.270 nan 0.000 0.433 133 I N 0.533 120.988 120.570 -0.191 0.000 2.142 133 I HA -0.291 3.877 4.170 -0.002 0.000 0.240 133 I C 2.128 178.133 176.117 -0.187 0.000 1.078 133 I CA 1.173 62.370 61.300 -0.172 0.000 1.343 133 I CB -0.232 37.683 38.000 -0.140 0.000 1.046 133 I HN 0.177 nan 8.210 nan 0.000 0.405 134 L N 0.148 121.260 121.223 -0.184 0.000 2.141 134 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 134 L C 2.744 179.488 176.870 -0.209 0.000 1.094 134 L CA 1.048 55.785 54.840 -0.172 0.000 0.763 134 L CB -0.505 41.490 42.059 -0.107 0.000 0.908 134 L HN 0.214 nan 8.230 nan 0.000 0.437 135 R N 0.197 120.509 120.500 -0.314 0.000 2.075 135 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 135 R C 2.240 178.431 176.300 -0.182 0.000 1.126 135 R CA 1.372 57.315 56.100 -0.262 0.000 0.963 135 R CB -0.346 29.698 30.300 -0.426 0.000 0.858 135 R HN 0.360 nan 8.270 nan 0.000 0.435 136 G N 0.953 109.635 108.800 -0.197 0.000 2.394 136 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.215 136 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.215 136 G C 1.259 176.006 174.900 -0.255 0.000 1.165 136 G CA 0.309 45.236 45.100 -0.288 0.000 0.784 136 G HN 0.271 nan 8.290 nan 0.000 0.535 137 L N 0.871 121.960 121.223 -0.223 0.000 2.131 137 L HA 0.089 4.428 4.340 -0.002 0.000 0.210 137 L C 2.618 179.296 176.870 -0.320 0.000 1.092 137 L CA 2.047 56.712 54.840 -0.293 0.000 0.759 137 L CB -0.417 41.437 42.059 -0.342 0.000 0.903 137 L HN 0.254 nan 8.230 nan 0.000 0.435 138 K N -1.746 118.533 120.400 -0.202 0.000 2.057 138 K HA -0.279 4.040 4.320 -0.002 0.000 0.207 138 K C 2.274 178.828 176.600 -0.077 0.000 1.049 138 K CA 1.904 58.132 56.287 -0.098 0.000 0.931 138 K CB -0.437 32.044 32.500 -0.033 0.000 0.714 138 K HN 0.408 nan 8.250 nan 0.000 0.440 139 Y N 1.397 121.509 120.300 -0.313 0.000 2.163 139 Y HA -0.153 4.395 4.550 -0.003 0.000 0.288 139 Y C 1.845 177.538 175.900 -0.345 0.000 1.136 139 Y CA 1.624 59.502 58.100 -0.371 0.000 1.147 139 Y CB -0.083 37.967 38.460 -0.683 0.000 0.987 139 Y HN 0.003 nan 8.280 nan 0.000 0.509 140 I N -0.478 120.036 120.570 -0.093 0.000 2.163 140 I HA -0.410 3.758 4.170 -0.002 0.000 0.243 140 I C 2.223 178.447 176.117 0.180 0.000 1.085 140 I CA 2.039 63.379 61.300 0.067 0.000 1.347 140 I CB -0.673 37.501 38.000 0.290 0.000 1.044 140 I HN 0.355 nan 8.210 nan 0.000 0.408 141 H N -0.084 118.997 119.070 0.020 0.000 2.423 141 H HA -0.101 4.453 4.556 -0.002 0.000 0.297 141 H C 2.498 177.817 175.328 -0.016 0.000 1.075 141 H CA 1.149 57.213 56.048 0.027 0.000 1.342 141 H CB 0.109 29.887 29.762 0.028 0.000 1.395 141 H HN 0.399 nan 8.280 nan 0.000 0.530 142 S N 0.580 116.299 115.700 0.031 0.000 2.474 142 S HA -0.013 4.456 4.470 -0.002 0.000 0.235 142 S C 1.983 176.533 174.600 -0.083 0.000 0.997 142 S CA 0.567 58.735 58.200 -0.053 0.000 0.949 142 S CB 0.084 63.203 63.200 -0.135 0.000 0.766 142 S HN 0.386 nan 8.310 nan 0.000 0.517 143 A N 1.529 124.298 122.820 -0.084 0.000 2.337 143 A HA 0.339 4.658 4.320 -0.002 0.000 0.227 143 A C 0.953 178.649 177.584 0.187 0.000 1.259 143 A CA 0.159 52.219 52.037 0.038 0.000 0.870 143 A CB -1.048 18.018 19.000 0.110 0.000 0.927 143 A HN 0.712 nan 8.150 nan 0.000 0.497 144 N N -1.115 117.658 118.700 0.121 0.000 2.741 144 N HA -0.151 4.588 4.740 -0.002 0.000 0.250 144 N C -0.754 174.834 175.510 0.131 0.000 1.115 144 N CA 0.519 53.632 53.050 0.104 0.000 0.724 144 N CB -0.880 37.663 38.487 0.093 0.000 1.090 144 N HN 0.208 nan 8.380 nan 0.000 0.558 145 V N 1.583 121.619 119.914 0.204 0.000 2.769 145 V HA 0.611 4.730 4.120 -0.002 0.000 0.312 145 V C 0.396 176.637 176.094 0.245 0.000 1.058 145 V CA -0.598 61.822 62.300 0.198 0.000 0.952 145 V CB 1.966 33.971 31.823 0.303 0.000 1.019 145 V HN 0.113 nan 8.190 nan 0.000 0.445 146 L N 2.904 124.231 121.223 0.173 0.000 2.362 146 L HA 0.510 4.849 4.340 -0.002 0.000 0.275 146 L C 1.082 178.072 176.870 0.201 0.000 0.998 146 L CA -0.678 54.291 54.840 0.215 0.000 0.820 146 L CB 1.582 43.714 42.059 0.121 0.000 1.270 146 L HN 0.713 nan 8.230 nan 0.000 0.415 147 H N 3.456 122.595 119.070 0.115 0.000 2.333 147 H HA 0.007 4.562 4.556 -0.002 0.000 0.302 147 H C 0.920 176.207 175.328 -0.068 0.000 1.075 147 H CA 1.678 57.679 56.048 -0.078 0.000 1.348 147 H CB 0.520 30.145 29.762 -0.228 0.000 1.393 147 H HN 0.668 nan 8.280 nan 0.000 0.509 148 R N -0.674 119.962 120.500 0.227 0.000 3.977 148 R HA -0.190 4.149 4.340 -0.002 0.000 0.428 148 R C -0.450 175.971 176.300 0.202 0.000 1.079 148 R CA 1.263 57.481 56.100 0.197 0.000 1.269 148 R CB -1.284 29.091 30.300 0.126 0.000 1.856 148 R HN 0.335 nan 8.270 nan 0.000 0.551 149 D N -0.118 120.462 120.400 0.300 0.000 2.914 149 D HA 0.213 4.851 4.640 -0.002 0.000 0.349 149 D C -0.706 175.622 176.300 0.046 0.000 1.540 149 D CA -0.198 53.900 54.000 0.163 0.000 0.778 149 D CB 0.373 41.201 40.800 0.047 0.000 1.213 149 D HN 0.092 nan 8.370 nan 0.000 0.451 150 L N 1.734 122.892 121.223 -0.108 0.000 2.410 150 L HA 0.306 4.645 4.340 -0.002 0.000 0.273 150 L C 0.589 177.237 176.870 -0.371 0.000 1.152 150 L CA 0.470 55.092 54.840 -0.362 0.000 0.855 150 L CB 0.381 42.222 42.059 -0.362 0.000 1.129 150 L HN 0.076 nan 8.230 nan 0.000 0.463 151 K N 1.908 122.021 120.400 -0.478 0.000 2.607 151 K HA 0.403 4.722 4.320 -0.002 0.000 0.287 151 K C -2.807 173.536 176.600 -0.428 0.000 0.996 151 K CA -1.558 54.273 56.287 -0.760 0.000 0.876 151 K CB 1.137 33.087 32.500 -0.917 0.000 1.496 151 K HN -0.103 nan 8.250 nan 0.000 0.415 152 P HA -0.266 nan 4.420 nan 0.000 0.217 152 P C 1.220 178.466 177.300 -0.089 0.000 1.151 152 P CA 2.148 65.179 63.100 -0.116 0.000 0.849 152 P CB 0.060 31.796 31.700 0.061 0.000 0.787 153 S N -2.103 113.523 115.700 -0.123 0.000 2.474 153 S HA -0.063 4.406 4.470 -0.002 0.000 0.235 153 S C 1.652 176.161 174.600 -0.151 0.000 0.997 153 S CA 0.909 59.024 58.200 -0.142 0.000 0.949 153 S CB -0.982 62.041 63.200 -0.295 0.000 0.766 153 S HN 0.077 nan 8.310 nan 0.000 0.517 154 N N 1.042 119.634 118.700 -0.179 0.000 2.353 154 N HA 0.283 5.021 4.740 -0.002 0.000 0.185 154 N C -0.414 175.004 175.510 -0.154 0.000 1.098 154 N CA 0.247 53.202 53.050 -0.159 0.000 0.872 154 N CB -0.010 38.364 38.487 -0.190 0.000 0.970 154 N HN 0.480 nan 8.380 nan 0.000 0.467 155 L N 1.734 122.855 121.223 -0.170 0.000 2.283 155 L HA 0.407 4.746 4.340 -0.002 0.000 0.281 155 L C -0.305 176.466 176.870 -0.165 0.000 1.033 155 L CA -0.412 54.319 54.840 -0.181 0.000 0.848 155 L CB 1.005 42.929 42.059 -0.225 0.000 1.226 155 L HN -0.215 nan 8.230 nan 0.000 0.429 156 L N 4.210 125.357 121.223 -0.127 0.000 2.375 156 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 156 L C -0.313 176.480 176.870 -0.128 0.000 1.107 156 L CA -0.542 54.235 54.840 -0.105 0.000 0.806 156 L CB 1.173 43.196 42.059 -0.060 0.000 1.146 156 L HN 0.363 nan 8.230 nan 0.000 0.447 157 L N 2.170 123.325 121.223 -0.113 0.000 2.371 157 L HA 0.507 4.846 4.340 -0.002 0.000 0.262 157 L C -0.379 176.474 176.870 -0.029 0.000 1.006 157 L CA -0.624 54.155 54.840 -0.101 0.000 0.818 157 L CB 1.855 43.822 42.059 -0.154 0.000 1.354 157 L HN 0.701 nan 8.230 nan 0.000 0.415 158 N N -1.510 117.196 118.700 0.010 0.000 2.813 158 N HA 0.284 5.023 4.740 -0.002 0.000 0.320 158 N C 0.756 176.302 175.510 0.060 0.000 1.315 158 N CA 0.021 53.090 53.050 0.032 0.000 0.871 158 N CB -0.046 38.462 38.487 0.035 0.000 1.241 158 N HN 0.566 nan 8.380 nan 0.000 0.602 159 T N -4.209 110.380 114.554 0.059 0.000 2.962 159 T HA -0.032 4.316 4.350 -0.002 0.000 0.270 159 T C 0.861 175.621 174.700 0.101 0.000 1.088 159 T CA 1.227 63.370 62.100 0.072 0.000 1.127 159 T CB -1.100 67.800 68.868 0.054 0.000 0.883 159 T HN 0.765 nan 8.240 nan 0.000 0.493 163 L N 1.165 122.312 121.223 -0.126 0.000 2.329 163 L HA 0.588 4.927 4.340 -0.002 0.000 0.279 163 L C -0.931 175.874 176.870 -0.108 0.000 1.014 163 L CA -0.293 54.445 54.840 -0.171 0.000 0.814 163 L CB 1.011 42.911 42.059 -0.264 0.000 1.257 163 L HN 0.210 nan 8.230 nan 0.000 0.424 164 K N 5.629 125.978 120.400 -0.085 0.000 2.468 164 K HA 0.517 4.836 4.320 -0.002 0.000 0.252 164 K C -1.303 175.286 176.600 -0.018 0.000 0.932 164 K CA -0.601 55.672 56.287 -0.023 0.000 0.794 164 K CB 2.487 34.994 32.500 0.011 0.000 1.241 164 K HN 0.494 nan 8.250 nan 0.000 0.428 165 I N 2.992 123.584 120.570 0.036 0.000 2.428 165 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 165 I C 0.559 176.809 176.117 0.221 0.000 1.019 165 I CA -0.497 60.831 61.300 0.047 0.000 1.351 165 I CB 0.592 38.616 38.000 0.040 0.000 1.412 165 I HN 0.757 nan 8.210 nan 0.000 0.513 166 C N 2.333 121.722 119.300 0.149 0.000 3.308 166 C HA 0.666 5.125 4.460 -0.002 0.000 0.360 166 C C -0.231 174.847 174.990 0.147 0.000 1.695 166 C CA -0.694 58.471 59.018 0.245 0.000 1.366 166 C CB 1.354 29.154 27.740 0.099 0.000 2.121 166 C HN 0.914 nan 8.230 nan 0.000 0.442 167 D N -0.648 119.821 120.400 0.116 0.000 2.990 167 D HA -0.154 4.485 4.640 -0.002 0.000 0.245 167 D C -0.683 175.446 176.300 -0.284 0.000 1.120 167 D CA 0.400 54.370 54.000 -0.049 0.000 0.838 167 D CB -1.397 39.350 40.800 -0.087 0.000 1.000 167 D HN 0.561 nan 8.370 nan 0.000 0.420 168 F N -0.035 119.746 119.950 -0.281 0.000 2.798 168 F HA 0.411 4.937 4.527 -0.002 0.000 0.291 168 F C 2.176 177.783 175.800 -0.321 0.000 1.174 168 F CA 0.188 57.938 58.000 -0.417 0.000 1.392 168 F CB 0.412 39.218 39.000 -0.324 0.000 0.966 168 F HN 0.317 nan 8.300 nan 0.000 0.509 169 G N -0.051 108.650 108.800 -0.166 0.000 2.422 169 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.218 169 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.218 169 G C 1.368 176.185 174.900 -0.138 0.000 1.140 169 G CA 0.438 45.457 45.100 -0.136 0.000 0.775 169 G HN 0.395 nan 8.290 nan 0.000 0.545 170 L N 0.798 121.908 121.223 -0.189 0.000 2.700 170 L HA 0.413 4.752 4.340 -0.002 0.000 0.234 170 L C 1.306 178.085 176.870 -0.150 0.000 1.156 170 L CA -0.601 54.144 54.840 -0.158 0.000 0.946 170 L CB 0.154 42.118 42.059 -0.158 0.000 1.216 170 L HN 0.176 nan 8.230 nan 0.000 0.493 171 A N 1.076 123.789 122.820 -0.179 0.000 2.407 171 A HA 0.627 4.946 4.320 -0.002 0.000 0.248 171 A C 0.194 177.707 177.584 -0.118 0.000 1.082 171 A CA 0.094 52.052 52.037 -0.131 0.000 0.785 171 A CB 0.414 19.369 19.000 -0.075 0.000 1.020 171 A HN 0.389 nan 8.150 nan 0.000 0.489 172 R N 0.397 120.838 120.500 -0.099 0.000 2.817 172 R HA 0.532 4.870 4.340 -0.002 0.000 0.268 172 R C -1.476 174.745 176.300 -0.131 0.000 1.027 172 R CA -1.001 55.008 56.100 -0.151 0.000 0.928 172 R CB 1.782 31.958 30.300 -0.207 0.000 1.228 172 R HN 0.462 nan 8.270 nan 0.000 0.469 173 V N 1.741 121.562 119.914 -0.155 0.000 2.583 173 V HA 0.247 4.366 4.120 -0.002 0.000 0.287 173 V C 0.484 176.513 176.094 -0.108 0.000 1.051 173 V CA -0.395 61.852 62.300 -0.089 0.000 1.010 173 V CB 1.291 33.082 31.823 -0.054 0.000 0.988 173 V HN 0.899 nan 8.190 nan 0.000 0.478 174 A N 3.509 126.302 122.820 -0.044 0.000 2.520 174 A HA 0.294 4.613 4.320 -0.002 0.000 0.245 174 A C 0.246 177.804 177.584 -0.043 0.000 1.072 174 A CA 0.218 52.234 52.037 -0.035 0.000 0.761 174 A CB -0.128 18.858 19.000 -0.024 0.000 1.004 174 A HN 0.849 nan 8.150 nan 0.000 0.499 175 D N 2.896 123.295 120.400 -0.001 0.000 2.621 175 D HA 0.346 4.985 4.640 -0.002 0.000 0.274 175 D C -2.193 174.206 176.300 0.165 0.000 1.215 175 D CA -1.366 52.644 54.000 0.017 0.000 0.810 175 D CB 1.029 41.770 40.800 -0.097 0.000 1.248 175 D HN 0.134 nan 8.370 nan 0.000 0.517 176 P HA -0.059 nan 4.420 nan 0.000 0.216 176 P C 0.629 178.031 177.300 0.170 0.000 1.150 176 P CA 0.861 64.034 63.100 0.122 0.000 0.837 176 P CB 0.439 32.182 31.700 0.073 0.000 0.786 177 D N -2.522 118.012 120.400 0.224 0.000 2.371 177 D HA -0.093 4.546 4.640 -0.002 0.000 0.221 177 D C 0.426 176.948 176.300 0.370 0.000 0.986 177 D CA 1.116 55.284 54.000 0.281 0.000 0.899 177 D CB -0.494 40.485 40.800 0.298 0.000 0.902 177 D HN 0.365 nan 8.370 nan 0.000 0.530 178 H N -1.533 117.620 119.070 0.137 0.000 2.549 178 H HA 0.189 4.744 4.556 -0.002 0.000 0.253 178 H C 0.451 175.855 175.328 0.128 0.000 1.170 178 H CA -0.563 55.580 56.048 0.157 0.000 0.943 178 H CB 0.387 30.281 29.762 0.219 0.000 1.849 178 H HN -0.064 nan 8.280 nan 0.000 0.603 179 D N -0.553 119.956 120.400 0.181 0.000 2.194 179 D HA -0.097 4.542 4.640 -0.002 0.000 0.204 179 D C 0.626 176.888 176.300 -0.063 0.000 0.964 179 D CA 0.470 54.470 54.000 0.001 0.000 0.846 179 D CB 0.308 41.129 40.800 0.035 0.000 0.962 179 D HN 0.453 nan 8.370 nan 0.000 0.490 180 H N -0.731 118.313 119.070 -0.043 0.000 2.732 180 H HA 0.388 4.942 4.556 -0.002 0.000 0.351 180 H C -0.154 175.145 175.328 -0.048 0.000 1.090 180 H CA 0.608 56.631 56.048 -0.043 0.000 1.431 180 H CB 0.819 30.574 29.762 -0.011 0.000 1.447 180 H HN -0.081 nan 8.280 nan 0.000 0.582 181 T N 2.124 116.421 114.554 -0.428 0.000 2.671 181 T HA 0.503 4.851 4.350 -0.002 0.000 0.300 181 T C 0.106 174.666 174.700 -0.234 0.000 1.238 181 T CA -0.167 61.829 62.100 -0.174 0.000 1.020 181 T CB 0.535 69.320 68.868 -0.139 0.000 1.503 181 T HN 0.802 nan 8.240 nan 0.000 0.497 182 G N 0.348 109.120 108.800 -0.046 0.000 2.563 182 G HA2 0.488 4.446 3.960 -0.002 0.000 0.283 182 G HA3 0.488 4.446 3.960 -0.002 0.000 0.283 182 G C -0.820 174.122 174.900 0.070 0.000 1.309 182 G CA -0.500 44.621 45.100 0.034 0.000 1.022 182 G HN 0.545 nan 8.290 nan 0.000 0.501 183 F N -0.071 119.857 119.950 -0.036 0.000 2.443 183 F HA 0.386 4.912 4.527 -0.002 0.000 0.353 183 F C 1.126 176.912 175.800 -0.024 0.000 1.101 183 F CA -0.900 57.083 58.000 -0.029 0.000 1.226 183 F CB 0.163 39.157 39.000 -0.010 0.000 1.140 183 F HN 0.367 nan 8.300 nan 0.000 0.557 184 L N 3.316 124.259 121.223 -0.467 0.000 4.089 184 L HA -0.248 4.091 4.340 -0.002 0.000 0.408 184 L C 0.083 176.772 176.870 -0.303 0.000 1.184 184 L CA 0.417 54.991 54.840 -0.444 0.000 0.947 184 L CB -2.582 39.037 42.059 -0.732 0.000 2.066 184 L HN 0.671 nan 8.230 nan 0.000 0.851 185 T N 1.309 115.801 114.554 -0.102 0.000 2.799 185 T HA 0.170 4.519 4.350 -0.002 0.000 0.296 185 T C 0.687 175.363 174.700 -0.040 0.000 0.947 185 T CA -0.438 61.616 62.100 -0.077 0.000 1.141 185 T CB 0.730 69.584 68.868 -0.024 0.000 0.891 185 T HN 0.067 nan 8.240 nan 0.000 0.533 186 E N 2.199 122.319 120.200 -0.134 0.000 2.481 186 E HA 0.017 4.366 4.350 -0.002 0.000 0.263 186 E C -0.702 176.005 176.600 0.179 0.000 0.992 186 E CA 0.517 56.870 56.400 -0.078 0.000 0.938 186 E CB 0.324 29.962 29.700 -0.104 0.000 0.933 186 E HN 0.586 nan 8.360 nan 0.000 0.453 187 Y N 0.734 121.098 120.300 0.106 0.000 2.545 187 Y HA 0.162 4.711 4.550 -0.002 0.000 0.348 187 Y C 0.956 176.896 175.900 0.067 0.000 1.002 187 Y CA -0.678 57.481 58.100 0.098 0.000 1.039 187 Y CB 1.275 39.813 38.460 0.130 0.000 1.271 187 Y HN 0.187 nan 8.280 nan 0.000 0.467 188 V N 0.782 120.394 119.914 -0.504 0.000 2.446 188 V HA 0.310 4.429 4.120 -0.002 0.000 0.244 188 V C 1.027 176.974 176.094 -0.245 0.000 1.039 188 V CA 0.731 62.826 62.300 -0.341 0.000 1.045 188 V CB -1.315 30.304 31.823 -0.341 0.000 0.681 188 V HN 0.753 nan 8.190 nan 0.000 0.459 189 A N 1.152 123.770 122.820 -0.336 0.000 2.386 189 A HA 0.413 4.732 4.320 -0.002 0.000 0.246 189 A C 0.725 178.378 177.584 0.114 0.000 1.089 189 A CA 0.422 52.448 52.037 -0.019 0.000 0.790 189 A CB -0.518 18.568 19.000 0.144 0.000 1.042 189 A HN 0.531 nan 8.150 nan 0.000 0.497 190 T N 1.824 116.435 114.554 0.095 0.000 2.778 190 T HA 0.024 4.372 4.350 -0.002 0.000 0.282 190 T C 1.530 176.330 174.700 0.166 0.000 0.983 190 T CA 0.501 62.654 62.100 0.088 0.000 1.193 190 T CB 0.056 68.993 68.868 0.116 0.000 0.938 190 T HN 0.726 nan 8.240 nan 0.000 0.523 191 R N 2.582 123.115 120.500 0.056 0.000 2.133 191 R HA -0.175 4.164 4.340 -0.002 0.000 0.245 191 R C 1.490 177.893 176.300 0.172 0.000 1.137 191 R CA 2.026 58.178 56.100 0.087 0.000 0.947 191 R CB -0.130 30.201 30.300 0.051 0.000 0.865 191 R HN 0.702 nan 8.270 nan 0.000 0.437 192 W N -0.512 120.730 121.300 -0.097 0.000 2.424 192 W HA -0.127 4.532 4.660 -0.002 0.000 0.264 192 W C 0.962 177.182 176.519 -0.497 0.000 1.229 192 W CA 0.595 57.728 57.345 -0.354 0.000 1.208 192 W CB -0.596 28.517 29.460 -0.578 0.000 1.127 192 W HN 0.272 nan 8.180 nan 0.000 0.588 193 Y N -0.778 119.750 120.300 0.380 0.000 2.584 193 Y HA 0.294 4.843 4.550 -0.002 0.000 0.254 193 Y C 0.947 177.080 175.900 0.387 0.000 1.177 193 Y CA -0.743 57.580 58.100 0.371 0.000 1.216 193 Y CB -0.391 38.213 38.460 0.240 0.000 1.172 193 Y HN -0.368 nan 8.280 nan 0.000 0.529 194 R N 1.414 122.096 120.500 0.304 0.000 2.389 194 R HA 0.504 4.842 4.340 -0.002 0.000 0.295 194 R C 0.387 176.552 176.300 -0.225 0.000 1.075 194 R CA -0.276 55.860 56.100 0.060 0.000 1.005 194 R CB 0.710 30.966 30.300 -0.074 0.000 0.987 194 R HN 0.219 nan 8.270 nan 0.000 0.452 195 A N 5.462 127.973 122.820 -0.515 0.000 2.406 195 A HA 0.155 4.474 4.320 -0.002 0.000 0.243 195 A C -1.296 175.704 177.584 -0.974 0.000 1.082 195 A CA -1.160 50.126 52.037 -1.251 0.000 0.786 195 A CB 0.003 18.554 19.000 -0.748 0.000 1.029 195 A HN 0.591 nan 8.150 nan 0.000 0.495 196 P HA -0.203 nan 4.420 nan 0.000 0.218 196 P C 0.941 177.929 177.300 -0.519 0.000 1.149 196 P CA 1.545 64.235 63.100 -0.684 0.000 0.817 196 P CB 0.014 31.336 31.700 -0.630 0.000 0.785 197 E N 0.414 120.265 120.200 -0.582 0.000 2.409 197 E HA -0.114 4.234 4.350 -0.002 0.000 0.198 197 E C 2.029 178.419 176.600 -0.349 0.000 1.024 197 E CA 0.588 56.739 56.400 -0.415 0.000 0.861 197 E CB -1.088 28.379 29.700 -0.389 0.000 0.788 197 E HN 0.319 nan 8.360 nan 0.000 0.521 198 I N 0.326 120.635 120.570 -0.434 0.000 2.252 198 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 198 I C 1.954 177.882 176.117 -0.315 0.000 1.102 198 I CA 1.029 62.046 61.300 -0.473 0.000 1.385 198 I CB -0.083 37.477 38.000 -0.733 0.000 1.064 198 I HN 0.046 nan 8.210 nan 0.000 0.414 199 M N -0.539 118.868 119.600 -0.321 0.000 2.595 199 M HA 0.041 4.519 4.480 -0.002 0.000 0.248 199 M C 1.594 177.925 176.300 0.051 0.000 1.119 199 M CA 1.240 56.406 55.300 -0.224 0.000 1.079 199 M CB -0.144 32.213 32.600 -0.404 0.000 1.472 199 M HN 0.133 nan 8.290 nan 0.000 0.501 200 L N -0.674 120.566 121.223 0.029 0.000 2.453 200 L HA 0.172 4.511 4.340 -0.002 0.000 0.190 200 L C 0.881 177.793 176.870 0.070 0.000 1.093 200 L CA 0.873 55.812 54.840 0.164 0.000 0.834 200 L CB 0.066 42.157 42.059 0.053 0.000 1.090 200 L HN 0.498 nan 8.230 nan 0.000 0.489 201 N N -2.353 116.279 118.700 -0.113 0.000 2.330 201 N HA 0.041 4.780 4.740 -0.002 0.000 0.249 201 N C -0.428 174.852 175.510 -0.384 0.000 1.413 201 N CA -0.215 52.651 53.050 -0.306 0.000 0.817 201 N CB 0.720 39.017 38.487 -0.318 0.000 1.362 201 N HN -0.032 nan 8.380 nan 0.000 0.499 202 S N 0.261 115.794 115.700 -0.278 0.000 2.513 202 S HA 0.376 4.845 4.470 -0.002 0.000 0.299 202 S C 0.400 174.837 174.600 -0.273 0.000 1.087 202 S CA -0.623 57.414 58.200 -0.271 0.000 1.012 202 S CB 1.713 64.760 63.200 -0.255 0.000 1.044 202 S HN 0.271 nan 8.310 nan 0.000 0.485 203 K N 2.161 122.363 120.400 -0.331 0.000 2.426 203 K HA 0.216 4.535 4.320 -0.002 0.000 0.193 203 K C 1.013 177.494 176.600 -0.200 0.000 1.028 203 K CA 0.541 56.585 56.287 -0.405 0.000 1.047 203 K CB 0.168 32.074 32.500 -0.990 0.000 0.821 203 K HN 0.999 nan 8.250 nan 0.000 0.513 204 G N 1.402 110.129 108.800 -0.122 0.000 2.171 204 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.238 204 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.238 204 G C -0.084 175.027 174.900 0.351 0.000 1.039 204 G CA -0.259 44.919 45.100 0.129 0.000 0.759 204 G HN 0.246 nan 8.290 nan 0.000 0.501 205 Y N 1.065 121.392 120.300 0.046 0.000 2.625 205 Y HA 0.384 4.933 4.550 -0.002 0.000 0.285 205 Y C 1.333 177.231 175.900 -0.004 0.000 1.168 205 Y CA -0.216 57.902 58.100 0.029 0.000 1.250 205 Y CB -0.323 38.158 38.460 0.036 0.000 1.130 205 Y HN 0.200 nan 8.280 nan 0.000 0.526 206 T N -1.220 113.403 114.554 0.116 0.000 2.908 206 T HA 0.255 4.604 4.350 -0.002 0.000 0.290 206 T C 1.003 175.686 174.700 -0.029 0.000 1.034 206 T CA -0.894 61.216 62.100 0.017 0.000 1.010 206 T CB 2.422 71.272 68.868 -0.031 0.000 1.068 206 T HN -0.027 nan 8.240 nan 0.000 0.481 207 K N 0.961 121.285 120.400 -0.126 0.000 2.209 207 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 207 K C 2.319 178.909 176.600 -0.017 0.000 1.048 207 K CA 1.423 57.551 56.287 -0.266 0.000 0.940 207 K CB -0.123 32.064 32.500 -0.521 0.000 0.729 207 K HN 0.640 nan 8.250 nan 0.000 0.451 208 S N 0.910 116.613 115.700 0.004 0.000 2.469 208 S HA -0.140 4.328 4.470 -0.002 0.000 0.238 208 S C 1.860 176.525 174.600 0.109 0.000 0.998 208 S CA 0.731 58.968 58.200 0.060 0.000 0.957 208 S CB -0.267 62.931 63.200 -0.003 0.000 0.764 208 S HN 0.123 nan 8.310 nan 0.000 0.514 209 I N 2.740 123.362 120.570 0.086 0.000 2.315 209 I HA -0.115 4.053 4.170 -0.002 0.000 0.248 209 I C 1.653 177.895 176.117 0.208 0.000 1.117 209 I CA 1.314 62.682 61.300 0.113 0.000 1.404 209 I CB -0.254 37.803 38.000 0.095 0.000 1.071 209 I HN 0.145 nan 8.210 nan 0.000 0.419 210 D N -0.040 120.493 120.400 0.223 0.000 2.194 210 D HA -0.041 4.598 4.640 -0.002 0.000 0.204 210 D C 2.263 178.670 176.300 0.177 0.000 0.964 210 D CA 0.851 54.981 54.000 0.216 0.000 0.846 210 D CB 0.042 41.014 40.800 0.287 0.000 0.962 210 D HN 0.218 nan 8.370 nan 0.000 0.490 211 I N 0.471 121.163 120.570 0.203 0.000 2.315 211 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 211 I C 2.329 178.538 176.117 0.154 0.000 1.117 211 I CA 0.693 62.081 61.300 0.146 0.000 1.404 211 I CB -0.893 37.195 38.000 0.148 0.000 1.071 211 I HN 0.268 nan 8.210 nan 0.000 0.419 212 W N 2.075 123.413 121.300 0.063 0.000 2.355 212 W HA -0.205 4.453 4.660 -0.002 0.000 0.309 212 W C 2.534 179.126 176.519 0.123 0.000 1.206 212 W CA 1.724 59.120 57.345 0.085 0.000 1.284 212 W CB -0.245 29.255 29.460 0.066 0.000 1.145 212 W HN 0.088 nan 8.180 nan 0.000 0.502 213 S N 0.922 116.821 115.700 0.332 0.000 2.370 213 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 213 S C 1.823 176.476 174.600 0.088 0.000 1.033 213 S CA 1.798 60.160 58.200 0.269 0.000 1.011 213 S CB -0.862 62.473 63.200 0.226 0.000 0.852 213 S HN 0.130 nan 8.310 nan 0.000 0.457 214 V N 1.715 121.635 119.914 0.011 0.000 2.490 214 V HA -0.144 3.975 4.120 -0.002 0.000 0.250 214 V C 2.578 178.608 176.094 -0.106 0.000 1.061 214 V CA 1.838 64.102 62.300 -0.060 0.000 1.064 214 V CB -1.479 30.302 31.823 -0.070 0.000 0.670 214 V HN 0.600 nan 8.190 nan 0.000 0.461 215 G N -1.247 107.456 108.800 -0.161 0.000 2.402 215 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 215 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 215 G C 1.710 176.438 174.900 -0.288 0.000 1.162 215 G CA 1.239 46.167 45.100 -0.286 0.000 0.777 215 G HN 0.543 nan 8.290 nan 0.000 0.539 216 C N 0.370 119.542 119.300 -0.213 0.000 2.425 216 C HA 0.071 4.530 4.460 -0.002 0.000 0.277 216 C C 2.826 177.825 174.990 0.016 0.000 1.280 216 C CA 0.349 59.318 59.018 -0.082 0.000 1.744 216 C CB -0.943 26.894 27.740 0.162 0.000 1.989 216 C HN 0.471 nan 8.230 nan 0.000 0.491 217 I N 0.285 120.882 120.570 0.046 0.000 2.226 217 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 217 I C 2.576 178.657 176.117 -0.060 0.000 1.100 217 I CA 1.277 62.589 61.300 0.019 0.000 1.374 217 I CB -0.482 37.491 38.000 -0.045 0.000 1.057 217 I HN 0.353 nan 8.210 nan 0.000 0.413 218 L N 0.742 121.886 121.223 -0.131 0.000 2.017 218 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 218 L C 2.804 179.495 176.870 -0.299 0.000 1.073 218 L CA 1.870 56.594 54.840 -0.194 0.000 0.745 218 L CB -0.411 41.495 42.059 -0.255 0.000 0.894 218 L HN 0.263 nan 8.230 nan 0.000 0.432 219 A N -0.456 122.152 122.820 -0.352 0.000 1.908 219 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 219 A C 2.141 179.557 177.584 -0.280 0.000 1.181 219 A CA 2.044 53.801 52.037 -0.465 0.000 0.627 219 A CB -0.616 18.224 19.000 -0.266 0.000 0.818 219 A HN 0.604 nan 8.150 nan 0.000 0.445 220 E N -0.832 119.293 120.200 -0.125 0.000 2.150 220 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 220 E C 2.006 178.568 176.600 -0.064 0.000 0.985 220 E CA 1.074 57.453 56.400 -0.035 0.000 0.814 220 E CB -0.167 29.572 29.700 0.065 0.000 0.752 220 E HN 0.661 nan 8.360 nan 0.000 0.466 221 M N 0.070 119.617 119.600 -0.088 0.000 2.296 221 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 221 M C 2.015 178.238 176.300 -0.130 0.000 1.064 221 M CA 0.923 56.184 55.300 -0.065 0.000 1.109 221 M CB 0.037 32.637 32.600 -0.001 0.000 1.396 221 M HN 0.210 nan 8.290 nan 0.000 0.430 222 L N -0.774 120.311 121.223 -0.230 0.000 2.217 222 L HA -0.105 4.233 4.340 -0.002 0.000 0.211 222 L C 2.113 178.923 176.870 -0.100 0.000 1.107 222 L CA 1.169 55.853 54.840 -0.260 0.000 0.783 222 L CB -0.356 41.321 42.059 -0.637 0.000 0.919 222 L HN 0.352 nan 8.230 nan 0.000 0.442 223 S N -3.335 112.344 115.700 -0.035 0.000 2.733 223 S HA 0.147 4.616 4.470 -0.002 0.000 0.247 223 S C 0.517 175.080 174.600 -0.061 0.000 1.043 223 S CA -0.172 58.064 58.200 0.060 0.000 1.066 223 S CB 0.162 63.537 63.200 0.292 0.000 1.045 223 S HN 0.379 nan 8.310 nan 0.000 0.586 224 N N 1.074 119.700 118.700 -0.123 0.000 2.741 224 N HA -0.154 4.584 4.740 -0.002 0.000 0.250 224 N C -0.390 175.096 175.510 -0.039 0.000 1.115 224 N CA 1.066 54.046 53.050 -0.117 0.000 0.724 224 N CB -0.751 37.617 38.487 -0.198 0.000 1.090 224 N HN 0.487 nan 8.380 nan 0.000 0.558 225 R N -0.153 120.341 120.500 -0.009 0.000 2.584 225 R HA 0.388 4.727 4.340 -0.002 0.000 0.276 225 R C -3.121 173.164 176.300 -0.026 0.000 1.046 225 R CA -1.809 54.283 56.100 -0.013 0.000 0.906 225 R CB 1.581 31.872 30.300 -0.015 0.000 1.215 225 R HN -0.206 nan 8.270 nan 0.000 0.449 226 P HA 0.109 nan 4.420 nan 0.000 0.267 226 P C 0.666 177.818 177.300 -0.246 0.000 1.205 226 P CA 0.101 63.114 63.100 -0.145 0.000 0.765 226 P CB 0.558 32.072 31.700 -0.309 0.000 0.828 227 I N 2.485 122.879 120.570 -0.292 0.000 2.439 227 I HA -0.067 4.101 4.170 -0.002 0.000 0.251 227 I C -0.090 175.708 176.117 -0.532 0.000 1.139 227 I CA 1.169 62.193 61.300 -0.459 0.000 1.438 227 I CB 0.210 37.814 38.000 -0.659 0.000 1.085 227 I HN 0.147 nan 8.210 nan 0.000 0.427 228 F N 2.513 122.373 119.950 -0.149 0.000 2.550 228 F HA 0.389 4.915 4.527 -0.002 0.000 0.348 228 F C -2.285 173.107 175.800 -0.680 0.000 1.219 228 F CA -2.962 54.916 58.000 -0.203 0.000 1.203 228 F CB 0.243 39.247 39.000 0.007 0.000 1.436 228 F HN -0.045 nan 8.300 nan 0.000 0.541 229 P HA 0.147 nan 4.420 nan 0.000 0.225 229 P C 0.583 177.205 177.300 -1.131 0.000 1.813 229 P CA 0.173 62.328 63.100 -1.576 0.000 1.013 229 P CB 0.400 31.323 31.700 -1.295 0.000 1.961 230 G N 2.049 110.384 108.800 -0.775 0.000 2.380 230 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.242 230 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.242 230 G C 0.803 175.744 174.900 0.069 0.000 1.298 230 G CA -0.413 44.483 45.100 -0.340 0.000 0.878 230 G HN 0.258 nan 8.290 nan 0.000 0.542 231 K N 0.685 121.095 120.400 0.016 0.000 2.418 231 K HA 0.071 4.389 4.320 -0.002 0.000 0.195 231 K C 0.609 177.353 176.600 0.240 0.000 1.035 231 K CA 0.654 57.050 56.287 0.181 0.000 1.003 231 K CB 0.040 32.680 32.500 0.234 0.000 0.793 231 K HN 0.850 nan 8.250 nan 0.000 0.494 232 H N -4.221 114.946 119.070 0.163 0.000 2.967 232 H HA -0.007 4.548 4.556 -0.002 0.000 0.318 232 H C 0.136 175.558 175.328 0.158 0.000 1.375 232 H CA -0.859 55.278 56.048 0.148 0.000 1.132 232 H CB 0.099 29.935 29.762 0.124 0.000 1.848 232 H HN -0.159 nan 8.280 nan 0.000 0.524 233 Y N 0.995 121.392 120.300 0.163 0.000 2.003 233 Y HA -0.358 4.191 4.550 -0.002 0.000 0.261 233 Y C 2.412 178.325 175.900 0.022 0.000 1.211 233 Y CA 3.114 61.253 58.100 0.065 0.000 1.098 233 Y CB -0.267 38.211 38.460 0.031 0.000 0.925 233 Y HN 0.510 nan 8.280 nan 0.000 0.498 234 L N 0.296 121.668 121.223 0.249 0.000 2.217 234 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 234 L C 1.852 178.737 176.870 0.025 0.000 1.107 234 L CA 2.141 57.042 54.840 0.101 0.000 0.783 234 L CB -0.776 41.380 42.059 0.163 0.000 0.919 234 L HN 0.334 nan 8.230 nan 0.000 0.442 235 D N -1.288 119.038 120.400 -0.124 0.000 2.263 235 D HA -0.244 4.395 4.640 -0.002 0.000 0.208 235 D C 2.085 178.406 176.300 0.035 0.000 0.971 235 D CA 0.750 54.652 54.000 -0.162 0.000 0.867 235 D CB 0.173 40.600 40.800 -0.623 0.000 0.929 235 D HN 0.343 nan 8.370 nan 0.000 0.492 236 Q N -0.304 119.464 119.800 -0.052 0.000 2.084 236 Q HA -0.072 4.266 4.340 -0.002 0.000 0.202 236 Q C 1.924 177.903 176.000 -0.034 0.000 0.978 236 Q CA 0.980 56.757 55.803 -0.043 0.000 0.844 236 Q CB -0.558 28.114 28.738 -0.111 0.000 0.898 236 Q HN 0.368 nan 8.270 nan 0.000 0.426 237 L N 0.519 121.708 121.223 -0.057 0.000 2.093 237 L HA -0.089 4.249 4.340 -0.002 0.000 0.208 237 L C 1.390 178.284 176.870 0.039 0.000 1.085 237 L CA 1.670 56.496 54.840 -0.023 0.000 0.755 237 L CB -0.757 41.327 42.059 0.042 0.000 0.904 237 L HN 0.236 nan 8.230 nan 0.000 0.435 238 N N -0.981 117.765 118.700 0.076 0.000 2.166 238 N HA -0.199 4.539 4.740 -0.002 0.000 0.186 238 N C 1.786 177.295 175.510 -0.002 0.000 1.019 238 N CA 1.515 54.594 53.050 0.048 0.000 0.856 238 N CB -0.442 38.073 38.487 0.046 0.000 0.993 238 N HN 0.517 nan 8.380 nan 0.000 0.426 239 H N 0.502 119.559 119.070 -0.022 0.000 2.326 239 H HA 0.153 4.708 4.556 -0.002 0.000 0.301 239 H C 2.097 177.428 175.328 0.005 0.000 1.081 239 H CA 1.105 57.175 56.048 0.037 0.000 1.334 239 H CB -0.119 29.698 29.762 0.092 0.000 1.385 239 H HN 0.116 nan 8.280 nan 0.000 0.504 240 I N 0.084 120.570 120.570 -0.140 0.000 2.179 240 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 240 I C 1.737 177.809 176.117 -0.074 0.000 1.088 240 I CA 1.177 62.204 61.300 -0.455 0.000 1.357 240 I CB -0.200 37.553 38.000 -0.411 0.000 1.051 240 I HN 0.213 nan 8.210 nan 0.000 0.409 241 L N 0.236 121.440 121.223 -0.033 0.000 2.376 241 L HA -0.043 4.296 4.340 -0.002 0.000 0.219 241 L C 2.537 179.372 176.870 -0.059 0.000 1.133 241 L CA 0.907 55.723 54.840 -0.039 0.000 0.816 241 L CB -0.911 41.116 42.059 -0.054 0.000 0.933 241 L HN 0.309 nan 8.230 nan 0.000 0.449 242 G N 0.199 108.977 108.800 -0.036 0.000 2.422 242 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.218 242 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.218 242 G C 1.472 176.342 174.900 -0.049 0.000 1.140 242 G CA 0.539 45.602 45.100 -0.061 0.000 0.775 242 G HN 0.242 nan 8.290 nan 0.000 0.545 243 I N -0.191 120.399 120.570 0.033 0.000 2.729 243 I HA 0.205 4.373 4.170 -0.002 0.000 0.256 243 I C 2.416 178.465 176.117 -0.114 0.000 1.115 243 I CA 0.329 61.617 61.300 -0.020 0.000 1.446 243 I CB -0.002 38.095 38.000 0.161 0.000 1.176 243 I HN 0.015 nan 8.210 nan 0.000 0.446 244 L N 0.098 121.324 121.223 0.004 0.000 2.240 244 L HA 0.192 4.531 4.340 -0.002 0.000 0.211 244 L C 1.175 177.999 176.870 -0.077 0.000 1.106 244 L CA 0.620 55.461 54.840 0.002 0.000 0.793 244 L CB -1.041 41.121 42.059 0.172 0.000 0.927 244 L HN 0.477 nan 8.230 nan 0.000 0.446 245 G N -0.465 108.266 108.800 -0.115 0.000 2.757 245 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.638 245 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.638 245 G C -0.307 174.469 174.900 -0.206 0.000 1.344 245 G CA -0.505 44.484 45.100 -0.184 0.000 0.855 245 G HN 0.098 nan 8.290 nan 0.000 0.537 246 S N 1.914 117.467 115.700 -0.245 0.000 2.549 246 S HA 0.430 4.899 4.470 -0.002 0.000 0.286 246 S C -1.723 172.730 174.600 -0.244 0.000 1.314 246 S CA -0.028 58.042 58.200 -0.217 0.000 1.062 246 S CB 0.882 64.022 63.200 -0.100 0.000 0.865 246 S HN 0.669 nan 8.310 nan 0.000 0.498 247 P HA 0.180 nan 4.420 nan 0.000 0.275 247 P C -0.170 176.994 177.300 -0.227 0.000 1.227 247 P CA -0.457 62.330 63.100 -0.521 0.000 0.781 247 P CB 0.510 31.603 31.700 -1.012 0.000 0.906 248 S N 1.470 117.094 115.700 -0.128 0.000 2.580 248 S HA -0.016 4.453 4.470 -0.002 0.000 0.266 248 S C 1.341 175.920 174.600 -0.036 0.000 1.354 248 S CA -0.174 57.997 58.200 -0.047 0.000 1.008 248 S CB 0.496 63.694 63.200 -0.003 0.000 0.898 248 S HN 0.440 nan 8.310 nan 0.000 0.555 249 Q N 0.589 120.376 119.800 -0.021 0.000 2.124 249 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 249 Q C 2.083 178.085 176.000 0.003 0.000 0.977 249 Q CA 2.249 58.043 55.803 -0.015 0.000 0.850 249 Q CB -0.434 28.295 28.738 -0.016 0.000 0.901 249 Q HN 0.934 nan 8.270 nan 0.000 0.429 250 E N -0.546 119.661 120.200 0.013 0.000 2.085 250 E HA -0.228 4.120 4.350 -0.002 0.000 0.194 250 E C 1.005 177.634 176.600 0.049 0.000 0.994 250 E CA 1.533 57.948 56.400 0.025 0.000 0.801 250 E CB -0.058 29.660 29.700 0.030 0.000 0.743 250 E HN 0.423 nan 8.360 nan 0.000 0.453 251 D N 0.115 120.563 120.400 0.079 0.000 2.183 251 D HA -0.111 4.527 4.640 -0.002 0.000 0.203 251 D C 1.821 178.227 176.300 0.178 0.000 0.969 251 D CA 0.502 54.606 54.000 0.173 0.000 0.842 251 D CB -0.046 40.908 40.800 0.257 0.000 0.957 251 D HN 0.191 nan 8.370 nan 0.000 0.484 252 L N 0.853 122.128 121.223 0.088 0.000 2.156 252 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 252 L C 1.593 178.495 176.870 0.053 0.000 1.095 252 L CA 1.233 56.115 54.840 0.070 0.000 0.770 252 L CB -0.749 41.315 42.059 0.007 0.000 0.914 252 L HN 0.036 nan 8.230 nan 0.000 0.439 253 N N -2.042 116.679 118.700 0.035 0.000 2.309 253 N HA -0.171 4.568 4.740 -0.002 0.000 0.182 253 N C 1.603 177.123 175.510 0.016 0.000 1.018 253 N CA 1.126 54.185 53.050 0.016 0.000 0.876 253 N CB -0.145 38.343 38.487 0.003 0.000 0.972 253 N HN 0.314 nan 8.380 nan 0.000 0.434 254 C N 0.657 119.974 119.300 0.029 0.000 2.522 254 C HA 0.166 4.625 4.460 -0.002 0.000 0.271 254 C C 0.889 175.919 174.990 0.066 0.000 1.425 254 C CA -0.239 58.785 59.018 0.010 0.000 1.751 254 C CB -1.102 26.623 27.740 -0.026 0.000 1.775 254 C HN 0.322 nan 8.230 nan 0.000 0.557 255 I N 1.079 121.699 120.570 0.083 0.000 2.313 255 I HA 0.159 4.327 4.170 -0.002 0.000 0.286 255 I C 1.088 177.250 176.117 0.074 0.000 1.091 255 I CA 0.141 61.502 61.300 0.102 0.000 1.216 255 I CB 0.515 38.580 38.000 0.107 0.000 1.434 255 I HN 0.223 nan 8.210 nan 0.000 0.487 256 I N 4.514 125.127 120.570 0.071 0.000 2.676 256 I HA -0.113 4.056 4.170 -0.002 0.000 0.259 256 I C 1.462 177.604 176.117 0.042 0.000 1.194 256 I CA 0.483 61.797 61.300 0.023 0.000 1.473 256 I CB -0.008 37.967 38.000 -0.042 0.000 1.096 256 I HN 0.601 nan 8.210 nan 0.000 0.443 257 N N 1.699 120.474 118.700 0.125 0.000 2.438 257 N HA -0.049 4.690 4.740 -0.002 0.000 0.267 257 N C 1.060 176.594 175.510 0.040 0.000 1.222 257 N CA 0.049 53.177 53.050 0.130 0.000 0.930 257 N CB 1.030 39.649 38.487 0.221 0.000 1.083 257 N HN 0.330 nan 8.380 nan 0.000 0.476 258 L N 4.606 125.844 121.223 0.024 0.000 1.989 258 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 258 L C 2.371 179.212 176.870 -0.048 0.000 1.071 258 L CA 1.585 56.422 54.840 -0.006 0.000 0.749 258 L CB -0.163 41.900 42.059 0.007 0.000 0.890 258 L HN 0.613 nan 8.230 nan 0.000 0.431 259 K N -0.640 119.734 120.400 -0.043 0.000 2.103 259 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 259 K C 2.098 178.377 176.600 -0.534 0.000 1.048 259 K CA 1.367 57.581 56.287 -0.122 0.000 0.930 259 K CB -0.231 32.321 32.500 0.087 0.000 0.716 259 K HN 0.350 nan 8.250 nan 0.000 0.444 260 A N 1.445 123.959 122.820 -0.510 0.000 1.872 260 A HA -0.142 4.177 4.320 -0.002 0.000 0.214 260 A C 2.121 179.527 177.584 -0.297 0.000 1.187 260 A CA 1.158 52.795 52.037 -0.666 0.000 0.614 260 A CB -0.398 18.477 19.000 -0.207 0.000 0.826 260 A HN 0.180 nan 8.150 nan 0.000 0.442 261 R N -0.024 120.393 120.500 -0.137 0.000 2.081 261 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 261 R C 1.908 178.161 176.300 -0.079 0.000 1.131 261 R CA 1.828 57.891 56.100 -0.062 0.000 0.960 261 R CB -0.431 29.854 30.300 -0.026 0.000 0.856 261 R HN 0.720 nan 8.270 nan 0.000 0.436 262 N N -0.817 117.829 118.700 -0.090 0.000 2.223 262 N HA -0.221 4.517 4.740 -0.002 0.000 0.185 262 N C 1.563 177.039 175.510 -0.057 0.000 1.016 262 N CA 1.075 54.087 53.050 -0.063 0.000 0.863 262 N CB -0.162 38.303 38.487 -0.037 0.000 0.983 262 N HN 0.247 nan 8.380 nan 0.000 0.429 263 Y N 1.472 121.642 120.300 -0.217 0.000 2.200 263 Y HA -0.127 4.422 4.550 -0.002 0.000 0.290 263 Y C 1.880 177.731 175.900 -0.081 0.000 1.137 263 Y CA 1.073 59.083 58.100 -0.150 0.000 1.163 263 Y CB -0.281 38.020 38.460 -0.264 0.000 0.988 263 Y HN -0.047 nan 8.280 nan 0.000 0.518 264 L N 0.237 121.330 121.223 -0.216 0.000 2.046 264 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 264 L C 2.399 179.136 176.870 -0.222 0.000 1.077 264 L CA 1.588 56.285 54.840 -0.238 0.000 0.747 264 L CB -1.437 40.572 42.059 -0.084 0.000 0.896 264 L HN 0.345 nan 8.230 nan 0.000 0.432 265 L N -0.766 120.366 121.223 -0.151 0.000 2.201 265 L HA -0.164 4.174 4.340 -0.002 0.000 0.212 265 L C 2.415 179.214 176.870 -0.118 0.000 1.105 265 L CA 1.227 56.001 54.840 -0.111 0.000 0.775 265 L CB -0.544 41.471 42.059 -0.074 0.000 0.913 265 L HN 0.406 nan 8.230 nan 0.000 0.440 266 S N -0.748 114.860 115.700 -0.154 0.000 2.522 266 S HA 0.074 4.542 4.470 -0.002 0.000 0.227 266 S C 0.797 175.302 174.600 -0.158 0.000 0.986 266 S CA -0.131 57.992 58.200 -0.128 0.000 0.929 266 S CB -0.406 62.738 63.200 -0.093 0.000 0.769 266 S HN 0.222 nan 8.310 nan 0.000 0.529 267 L N 3.092 124.176 121.223 -0.232 0.000 2.371 267 L HA 0.420 4.758 4.340 -0.002 0.000 0.272 267 L C -1.930 174.868 176.870 -0.120 0.000 1.124 267 L CA -2.172 52.544 54.840 -0.207 0.000 0.816 267 L CB 0.168 42.055 42.059 -0.287 0.000 1.129 267 L HN 0.111 nan 8.230 nan 0.000 0.448 268 P HA -0.031 nan 4.420 nan 0.000 0.272 268 P C -0.563 176.716 177.300 -0.034 0.000 1.223 268 P CA -0.240 62.834 63.100 -0.042 0.000 0.784 268 P CB 0.408 32.086 31.700 -0.037 0.000 0.923 269 H N 2.703 121.724 119.070 -0.082 0.000 3.070 269 H HA 0.055 4.610 4.556 -0.002 0.000 0.313 269 H C -0.356 174.924 175.328 -0.081 0.000 0.997 269 H CA 0.652 56.649 56.048 -0.084 0.000 1.438 269 H CB 0.343 30.062 29.762 -0.072 0.000 1.455 269 H HN 0.290 nan 8.280 nan 0.000 0.575 270 K N 4.820 124.848 120.400 -0.620 0.000 2.270 270 K HA 0.263 4.582 4.320 -0.002 0.000 0.255 270 K C -0.215 175.990 176.600 -0.657 0.000 0.936 270 K CA -1.033 54.964 56.287 -0.484 0.000 0.809 270 K CB 1.577 33.910 32.500 -0.279 0.000 1.131 270 K HN 0.560 nan 8.250 nan 0.000 0.427 271 N N 1.991 120.435 118.700 -0.427 0.000 2.508 271 N HA 0.123 4.862 4.740 -0.002 0.000 0.285 271 N C -0.713 174.676 175.510 -0.202 0.000 1.144 271 N CA -0.379 52.502 53.050 -0.281 0.000 0.978 271 N CB 1.333 39.737 38.487 -0.138 0.000 1.180 271 N HN 0.396 nan 8.380 nan 0.000 0.484 272 K N 0.861 121.164 120.400 -0.162 0.000 2.350 272 K HA 0.155 4.473 4.320 -0.002 0.000 0.279 272 K C -0.760 175.714 176.600 -0.210 0.000 1.027 272 K CA -0.280 55.896 56.287 -0.185 0.000 0.969 272 K CB 0.543 32.943 32.500 -0.167 0.000 0.954 272 K HN 0.189 nan 8.250 nan 0.000 0.474 273 V N 7.070 126.820 119.914 -0.273 0.000 2.432 273 V HA 0.187 4.306 4.120 -0.002 0.000 0.275 273 V C -2.143 173.717 176.094 -0.390 0.000 1.043 273 V CA -2.001 60.134 62.300 -0.274 0.000 0.925 273 V CB 1.019 32.687 31.823 -0.258 0.000 0.985 273 V HN 0.803 nan 8.190 nan 0.000 0.466 274 P HA 0.062 nan 4.420 nan 0.000 0.268 274 P C 0.043 177.229 177.300 -0.191 0.000 1.204 274 P CA 0.101 63.062 63.100 -0.232 0.000 0.768 274 P CB 0.412 32.057 31.700 -0.092 0.000 0.842 275 W N 2.192 123.515 121.300 0.037 0.000 2.358 275 W HA -0.195 4.463 4.660 -0.002 0.000 0.303 275 W C 2.169 178.748 176.519 0.101 0.000 1.208 275 W CA 1.007 58.411 57.345 0.098 0.000 1.274 275 W CB -0.876 28.660 29.460 0.128 0.000 1.138 275 W HN 0.422 nan 8.180 nan 0.000 0.515 276 N N 1.115 119.977 118.700 0.270 0.000 2.453 276 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 276 N C 1.586 177.149 175.510 0.088 0.000 1.041 276 N CA 1.123 54.277 53.050 0.174 0.000 0.900 276 N CB -0.644 37.918 38.487 0.125 0.000 0.961 276 N HN 0.287 nan 8.380 nan 0.000 0.443 277 R N 0.011 120.526 120.500 0.025 0.000 2.112 277 R HA 0.259 4.598 4.340 -0.002 0.000 0.216 277 R C 2.268 178.504 176.300 -0.107 0.000 1.080 277 R CA 0.098 56.174 56.100 -0.041 0.000 0.996 277 R CB 0.041 30.297 30.300 -0.073 0.000 0.902 277 R HN 0.162 nan 8.270 nan 0.000 0.449 278 L N -0.236 120.874 121.223 -0.190 0.000 2.109 278 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 278 L C -0.148 176.323 176.870 -0.664 0.000 1.086 278 L CA 0.943 55.482 54.840 -0.500 0.000 0.760 278 L CB 0.283 41.904 42.059 -0.730 0.000 0.910 278 L HN 0.060 nan 8.230 nan 0.000 0.437 279 F N -0.712 119.277 119.950 0.066 0.000 2.686 279 F HA 0.304 4.830 4.527 -0.002 0.000 0.365 279 F C -1.621 174.204 175.800 0.042 0.000 1.196 279 F CA -1.966 56.061 58.000 0.045 0.000 1.198 279 F CB 0.372 39.394 39.000 0.037 0.000 1.454 279 F HN -0.167 nan 8.300 nan 0.000 0.539 280 P HA -0.093 nan 4.420 nan 0.000 0.230 280 P C 0.150 177.509 177.300 0.098 0.000 1.158 280 P CA 1.113 64.273 63.100 0.100 0.000 0.769 280 P CB 0.266 32.000 31.700 0.056 0.000 0.807 281 N N -0.890 117.881 118.700 0.119 0.000 2.187 281 N HA 0.258 4.996 4.740 -0.002 0.000 0.212 281 N C 0.420 175.980 175.510 0.082 0.000 1.152 281 N CA -0.477 52.629 53.050 0.093 0.000 0.872 281 N CB -0.289 38.255 38.487 0.095 0.000 1.025 281 N HN 0.000 nan 8.380 nan 0.000 0.514 282 A N 0.080 122.952 122.820 0.087 0.000 2.304 282 A HA 0.244 4.563 4.320 -0.002 0.000 0.271 282 A C -0.017 177.573 177.584 0.011 0.000 1.091 282 A CA -0.538 51.513 52.037 0.022 0.000 0.812 282 A CB 0.282 19.263 19.000 -0.032 0.000 1.056 282 A HN 0.272 nan 8.150 nan 0.000 0.489 283 D N 0.751 121.138 120.400 -0.021 0.000 2.424 283 D HA 0.064 4.703 4.640 -0.002 0.000 0.244 283 D C 1.496 177.771 176.300 -0.042 0.000 1.134 283 D CA 0.738 54.742 54.000 0.008 0.000 0.881 283 D CB 1.002 41.853 40.800 0.084 0.000 1.191 283 D HN 0.532 nan 8.370 nan 0.000 0.445 284 S N 3.893 119.600 115.700 0.012 0.000 2.382 284 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 284 S C 1.538 176.134 174.600 -0.006 0.000 1.027 284 S CA 0.814 59.023 58.200 0.015 0.000 0.991 284 S CB -0.060 63.167 63.200 0.045 0.000 0.823 284 S HN 0.540 nan 8.310 nan 0.000 0.469 285 K N 1.637 122.054 120.400 0.028 0.000 2.148 285 K HA 0.160 4.478 4.320 -0.002 0.000 0.204 285 K C 2.485 178.988 176.600 -0.161 0.000 1.050 285 K CA 0.986 57.334 56.287 0.102 0.000 0.942 285 K CB -0.447 32.216 32.500 0.272 0.000 0.724 285 K HN 0.498 nan 8.250 nan 0.000 0.446 286 A N 1.460 123.936 122.820 -0.575 0.000 1.898 286 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 286 A C 2.072 179.278 177.584 -0.629 0.000 1.181 286 A CA 1.071 52.451 52.037 -1.096 0.000 0.620 286 A CB -0.504 17.805 19.000 -1.153 0.000 0.819 286 A HN 0.139 nan 8.150 nan 0.000 0.442 287 L N -0.837 120.149 121.223 -0.396 0.000 2.217 287 L HA -0.148 4.190 4.340 -0.002 0.000 0.211 287 L C 2.232 178.900 176.870 -0.336 0.000 1.107 287 L CA 1.607 56.241 54.840 -0.344 0.000 0.783 287 L CB -0.515 41.495 42.059 -0.082 0.000 0.919 287 L HN 0.458 nan 8.230 nan 0.000 0.442 288 D N 0.188 120.482 120.400 -0.178 0.000 2.117 288 D HA -0.203 4.435 4.640 -0.002 0.000 0.198 288 D C 2.065 178.259 176.300 -0.175 0.000 0.982 288 D CA 0.703 54.675 54.000 -0.047 0.000 0.828 288 D CB 0.198 41.090 40.800 0.154 0.000 0.967 288 D HN 0.086 nan 8.370 nan 0.000 0.464 289 L N 0.146 121.085 121.223 -0.475 0.000 2.156 289 L HA 0.064 4.402 4.340 -0.002 0.000 0.208 289 L C 1.887 178.475 176.870 -0.470 0.000 1.095 289 L CA 1.134 55.567 54.840 -0.678 0.000 0.770 289 L CB -0.740 40.758 42.059 -0.935 0.000 0.914 289 L HN 0.195 nan 8.230 nan 0.000 0.439 290 L N -0.254 120.631 121.223 -0.564 0.000 2.083 290 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 290 L C 2.094 178.538 176.870 -0.709 0.000 1.083 290 L CA 2.211 56.643 54.840 -0.681 0.000 0.752 290 L CB -0.850 40.669 42.059 -0.900 0.000 0.899 290 L HN 0.473 nan 8.230 nan 0.000 0.433 291 D N -0.758 119.248 120.400 -0.657 0.000 2.117 291 D HA -0.216 4.422 4.640 -0.002 0.000 0.197 291 D C 2.071 178.364 176.300 -0.012 0.000 0.987 291 D CA 1.467 55.331 54.000 -0.227 0.000 0.829 291 D CB 0.039 40.874 40.800 0.059 0.000 0.961 291 D HN 0.334 nan 8.370 nan 0.000 0.460 292 K N -0.761 119.601 120.400 -0.064 0.000 2.217 292 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 292 K C 2.074 178.678 176.600 0.007 0.000 1.051 292 K CA 0.824 57.119 56.287 0.012 0.000 0.952 292 K CB 0.026 32.535 32.500 0.015 0.000 0.736 292 K HN 0.311 nan 8.250 nan 0.000 0.453 293 M N 0.109 119.655 119.600 -0.089 0.000 2.394 293 M HA 0.015 4.493 4.480 -0.002 0.000 0.266 293 M C 0.896 177.158 176.300 -0.064 0.000 1.098 293 M CA 0.925 56.180 55.300 -0.074 0.000 1.149 293 M CB 0.270 32.771 32.600 -0.165 0.000 1.369 293 M HN 0.009 nan 8.290 nan 0.000 0.450 294 L N 1.148 122.284 121.223 -0.145 0.000 3.035 294 L HA 0.187 4.525 4.340 -0.002 0.000 0.232 294 L C -0.302 176.770 176.870 0.337 0.000 1.341 294 L CA -0.298 54.426 54.840 -0.192 0.000 1.177 294 L CB -0.607 41.302 42.059 -0.249 0.000 1.555 294 L HN 0.033 nan 8.230 nan 0.000 0.473 295 T N -0.507 114.292 114.554 0.408 0.000 2.806 295 T HA 0.066 4.415 4.350 -0.002 0.000 0.290 295 T C 0.807 175.819 174.700 0.520 0.000 0.966 295 T CA -0.339 62.016 62.100 0.425 0.000 1.060 295 T CB 1.400 70.439 68.868 0.284 0.000 0.927 295 T HN 0.203 nan 8.240 nan 0.000 0.485 296 F N 3.388 123.528 119.950 0.315 0.000 2.091 296 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 296 F C 1.282 177.137 175.800 0.093 0.000 1.103 296 F CA 1.134 59.235 58.000 0.169 0.000 1.228 296 F CB 0.064 39.128 39.000 0.107 0.000 0.984 296 F HN 0.432 nan 8.300 nan 0.000 0.477 297 N N 1.863 120.690 118.700 0.210 0.000 2.420 297 N HA 0.078 4.816 4.740 -0.002 0.000 0.262 297 N C -1.764 173.796 175.510 0.084 0.000 1.144 297 N CA -2.121 51.002 53.050 0.123 0.000 0.952 297 N CB 0.935 39.579 38.487 0.262 0.000 1.081 297 N HN 0.064 nan 8.380 nan 0.000 0.480 298 P HA -0.126 nan 4.420 nan 0.000 0.220 298 P C 0.276 177.535 177.300 -0.068 0.000 1.148 298 P CA 1.418 64.461 63.100 -0.095 0.000 0.803 298 P CB 0.237 31.786 31.700 -0.251 0.000 0.782 299 H N 0.162 119.249 119.070 0.028 0.000 2.462 299 H HA 0.075 4.630 4.556 -0.002 0.000 0.292 299 H C 1.827 177.193 175.328 0.062 0.000 1.049 299 H CA 1.131 57.206 56.048 0.044 0.000 1.334 299 H CB -0.375 29.413 29.762 0.042 0.000 1.404 299 H HN 0.200 nan 8.280 nan 0.000 0.544 300 K N 0.475 120.999 120.400 0.207 0.000 2.379 300 K HA 0.079 4.398 4.320 -0.002 0.000 0.194 300 K C 0.669 177.355 176.600 0.143 0.000 1.031 300 K CA -0.211 56.173 56.287 0.161 0.000 1.037 300 K CB 0.595 33.193 32.500 0.163 0.000 0.824 300 K HN 0.073 nan 8.250 nan 0.000 0.516 301 R N 2.060 122.643 120.500 0.139 0.000 2.570 301 R HA 0.095 4.434 4.340 -0.002 0.000 0.277 301 R C -0.020 176.346 176.300 0.109 0.000 1.039 301 R CA -0.072 56.110 56.100 0.137 0.000 1.065 301 R CB 0.288 30.677 30.300 0.147 0.000 0.964 301 R HN 0.084 nan 8.270 nan 0.000 0.428 302 I N 3.379 124.008 120.570 0.098 0.000 2.813 302 I HA -0.077 4.092 4.170 -0.002 0.000 0.287 302 I C 0.219 176.386 176.117 0.083 0.000 1.196 302 I CA 0.577 61.926 61.300 0.082 0.000 1.421 302 I CB 0.446 38.483 38.000 0.060 0.000 1.365 302 I HN 0.649 nan 8.210 nan 0.000 0.591 303 E N 5.306 125.555 120.200 0.083 0.000 2.280 303 E HA 0.065 4.414 4.350 -0.002 0.000 0.264 303 E C 0.689 177.343 176.600 0.090 0.000 1.064 303 E CA -0.492 55.966 56.400 0.096 0.000 0.900 303 E CB 1.891 31.647 29.700 0.092 0.000 1.123 303 E HN 0.597 nan 8.360 nan 0.000 0.418 304 V N 2.090 122.072 119.914 0.114 0.000 2.324 304 V HA -0.310 3.809 4.120 -0.002 0.000 0.250 304 V C 1.647 177.775 176.094 0.057 0.000 1.060 304 V CA 2.279 64.618 62.300 0.065 0.000 1.042 304 V CB -0.305 31.538 31.823 0.034 0.000 0.650 304 V HN 0.643 nan 8.190 nan 0.000 0.450 305 E N -1.009 119.240 120.200 0.081 0.000 2.208 305 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 305 E C 2.253 178.888 176.600 0.058 0.000 0.988 305 E CA 1.086 57.542 56.400 0.094 0.000 0.828 305 E CB -0.077 29.692 29.700 0.116 0.000 0.763 305 E HN 0.729 nan 8.360 nan 0.000 0.478 306 Q N 0.313 120.145 119.800 0.052 0.000 2.123 306 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 306 Q C 2.290 178.303 176.000 0.022 0.000 0.966 306 Q CA 1.091 56.915 55.803 0.036 0.000 0.845 306 Q CB -0.100 28.674 28.738 0.060 0.000 0.907 306 Q HN 0.211 nan 8.270 nan 0.000 0.439 307 A N 1.145 123.983 122.820 0.030 0.000 1.908 307 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 307 A C 2.076 179.670 177.584 0.016 0.000 1.181 307 A CA 1.158 53.208 52.037 0.022 0.000 0.627 307 A CB -0.676 18.326 19.000 0.003 0.000 0.818 307 A HN 0.282 nan 8.150 nan 0.000 0.445 308 L N -1.007 120.207 121.223 -0.015 0.000 2.141 308 L HA -0.123 4.215 4.340 -0.002 0.000 0.209 308 L C 2.722 179.322 176.870 -0.451 0.000 1.094 308 L CA 0.924 55.746 54.840 -0.031 0.000 0.763 308 L CB -0.260 41.874 42.059 0.124 0.000 0.908 308 L HN 0.418 nan 8.230 nan 0.000 0.437 309 A N -2.229 120.235 122.820 -0.593 0.000 2.238 309 A HA -0.067 4.251 4.320 -0.002 0.000 0.208 309 A C 0.884 178.284 177.584 -0.308 0.000 1.177 309 A CA -0.063 51.454 52.037 -0.867 0.000 0.804 309 A CB -0.703 18.015 19.000 -0.470 0.000 0.823 309 A HN 0.309 nan 8.150 nan 0.000 0.482 310 H N 0.504 119.455 119.070 -0.198 0.000 2.764 310 H HA 0.128 4.682 4.556 -0.002 0.000 0.341 310 H C -1.824 173.495 175.328 -0.015 0.000 1.072 310 H CA -1.375 54.636 56.048 -0.061 0.000 1.444 310 H CB 1.193 30.953 29.762 -0.002 0.000 1.458 310 H HN -0.007 nan 8.280 nan 0.000 0.572 311 P HA -0.208 nan 4.420 nan 0.000 0.219 311 P C 1.023 178.430 177.300 0.178 0.000 1.144 311 P CA 1.133 64.218 63.100 -0.025 0.000 0.806 311 P CB -0.188 31.432 31.700 -0.134 0.000 0.771 312 Y N 0.072 120.548 120.300 0.293 0.000 2.293 312 Y HA -0.069 4.479 4.550 -0.002 0.000 0.291 312 Y C 1.502 177.481 175.900 0.132 0.000 1.137 312 Y CA 1.318 59.530 58.100 0.187 0.000 1.202 312 Y CB -0.623 37.925 38.460 0.147 0.000 0.990 312 Y HN -0.124 nan 8.280 nan 0.000 0.537 313 L N 0.855 122.121 121.223 0.070 0.000 2.818 313 L HA 0.109 4.448 4.340 -0.002 0.000 0.243 313 L C 1.899 178.795 176.870 0.044 0.000 1.185 313 L CA 0.256 55.114 54.840 0.030 0.000 0.988 313 L CB -0.332 41.840 42.059 0.188 0.000 1.292 313 L HN 0.232 nan 8.230 nan 0.000 0.519 314 E N 0.493 120.699 120.200 0.010 0.000 2.267 314 E HA -0.333 4.015 4.350 -0.002 0.000 0.197 314 E C 1.809 178.368 176.600 -0.069 0.000 0.998 314 E CA 1.227 57.640 56.400 0.022 0.000 0.830 314 E CB -0.089 29.617 29.700 0.011 0.000 0.751 314 E HN 0.638 nan 8.360 nan 0.000 0.491 315 Q N -0.609 119.059 119.800 -0.221 0.000 2.369 315 Q HA -0.122 4.216 4.340 -0.002 0.000 0.206 315 Q C 0.638 176.269 176.000 -0.616 0.000 0.963 315 Q CA 1.056 56.594 55.803 -0.442 0.000 0.894 315 Q CB 0.134 28.496 28.738 -0.627 0.000 0.965 315 Q HN 0.448 nan 8.270 nan 0.000 0.475 316 Y N -2.231 117.910 120.300 -0.264 0.000 2.467 316 Y HA 0.103 4.651 4.550 -0.002 0.000 0.259 316 Y C -0.113 175.576 175.900 -0.352 0.000 1.084 316 Y CA -0.737 57.049 58.100 -0.523 0.000 1.275 316 Y CB 0.165 37.913 38.460 -1.185 0.000 1.208 316 Y HN 0.033 nan 8.280 nan 0.000 0.511 317 Y N 3.136 123.395 120.300 -0.068 0.000 2.729 317 Y HA 0.205 4.754 4.550 -0.002 0.000 0.331 317 Y C -0.385 175.567 175.900 0.088 0.000 1.208 317 Y CA -0.113 58.053 58.100 0.111 0.000 1.521 317 Y CB 0.093 38.622 38.460 0.115 0.000 1.233 317 Y HN 0.114 nan 8.280 nan 0.000 0.539 318 D N 8.892 129.188 120.400 -0.175 0.000 2.362 318 D HA 0.174 4.812 4.640 -0.002 0.000 0.232 318 D C -2.279 173.889 176.300 -0.221 0.000 1.329 318 D CA -1.521 52.329 54.000 -0.250 0.000 0.944 318 D CB 1.262 42.034 40.800 -0.046 0.000 1.471 318 D HN 0.294 nan 8.370 nan 0.000 0.533 319 P HA -0.172 nan 4.420 nan 0.000 0.219 319 P C 1.164 178.441 177.300 -0.038 0.000 1.146 319 P CA 0.931 63.935 63.100 -0.161 0.000 0.808 319 P CB 0.182 31.776 31.700 -0.175 0.000 0.779 320 S N -1.435 114.232 115.700 -0.055 0.000 2.522 320 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 320 S C 1.333 175.944 174.600 0.018 0.000 0.986 320 S CA 0.839 59.033 58.200 -0.010 0.000 0.929 320 S CB -0.753 62.434 63.200 -0.020 0.000 0.769 320 S HN 0.007 nan 8.310 nan 0.000 0.529 321 D N 1.132 121.552 120.400 0.032 0.000 2.559 321 D HA 0.238 4.877 4.640 -0.002 0.000 0.234 321 D C -0.589 175.776 176.300 0.108 0.000 1.226 321 D CA -0.133 53.906 54.000 0.065 0.000 0.830 321 D CB 0.190 41.033 40.800 0.072 0.000 1.028 321 D HN 0.453 nan 8.370 nan 0.000 0.492 322 E N 0.962 121.230 120.200 0.113 0.000 3.037 322 E HA 0.267 4.616 4.350 -0.002 0.000 0.220 322 E C -2.447 174.251 176.600 0.162 0.000 1.142 322 E CA -1.870 54.622 56.400 0.152 0.000 0.888 322 E CB 1.442 31.238 29.700 0.160 0.000 1.329 322 E HN 0.156 nan 8.360 nan 0.000 0.409 323 P HA 0.002 nan 4.420 nan 0.000 0.268 323 P C -0.349 177.121 177.300 0.283 0.000 1.208 323 P CA 0.198 63.440 63.100 0.236 0.000 0.777 323 P CB 0.497 32.356 31.700 0.265 0.000 0.875 324 I N -1.771 118.897 120.570 0.163 0.000 2.910 324 I HA 0.805 4.974 4.170 -0.002 0.000 0.310 324 I C -0.398 175.615 176.117 -0.173 0.000 1.043 324 I CA -1.850 59.436 61.300 -0.024 0.000 1.053 324 I CB 2.035 40.009 38.000 -0.043 0.000 1.242 324 I HN 0.185 nan 8.210 nan 0.000 0.452 325 A N 2.748 125.214 122.820 -0.590 0.000 2.488 325 A HA 0.212 4.531 4.320 -0.002 0.000 0.249 325 A C 1.044 178.515 177.584 -0.189 0.000 1.083 325 A CA -0.282 51.404 52.037 -0.585 0.000 0.768 325 A CB 0.093 18.645 19.000 -0.748 0.000 1.017 325 A HN 0.888 nan 8.150 nan 0.000 0.496 326 E N 1.485 121.643 120.200 -0.070 0.000 2.077 326 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 326 E C 0.721 177.292 176.600 -0.048 0.000 0.989 326 E CA 1.611 57.995 56.400 -0.026 0.000 0.800 326 E CB -0.070 29.639 29.700 0.015 0.000 0.746 326 E HN 0.731 nan 8.360 nan 0.000 0.452 327 A N 2.627 125.407 122.820 -0.066 0.000 2.410 327 A HA 0.407 4.725 4.320 -0.002 0.000 0.289 327 A C -2.496 175.020 177.584 -0.113 0.000 1.200 327 A CA -1.422 50.563 52.037 -0.088 0.000 0.751 327 A CB 0.918 19.857 19.000 -0.102 0.000 1.161 327 A HN -0.114 nan 8.150 nan 0.000 0.459 328 P HA 0.349 nan 4.420 nan 0.000 0.274 328 P C -0.397 176.883 177.300 -0.033 0.000 1.231 328 P CA -0.008 63.088 63.100 -0.008 0.000 0.790 328 P CB 0.568 32.274 31.700 0.009 0.000 0.951 339 P HA 0.117 nan 4.420 nan 0.000 0.269 339 P C 0.120 177.418 177.300 -0.002 0.000 1.215 339 P CA -0.382 62.714 63.100 -0.007 0.000 0.780 339 P CB 0.587 32.279 31.700 -0.012 0.000 0.898 340 K N 1.471 121.867 120.400 -0.006 0.000 2.160 340 K HA -0.229 4.089 4.320 -0.002 0.000 0.206 340 K C 1.300 177.911 176.600 0.018 0.000 1.047 340 K CA 1.660 57.951 56.287 0.007 0.000 0.930 340 K CB -0.447 32.044 32.500 -0.014 0.000 0.720 340 K HN 0.240 nan 8.250 nan 0.000 0.450 341 E N 1.420 121.614 120.200 -0.010 0.000 2.051 341 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 341 E C 1.955 178.541 176.600 -0.024 0.000 0.991 341 E CA 1.446 57.828 56.400 -0.030 0.000 0.799 341 E CB -0.073 29.602 29.700 -0.043 0.000 0.748 341 E HN 0.220 nan 8.360 nan 0.000 0.449 342 K N 0.516 120.911 120.400 -0.009 0.000 2.211 342 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 342 K C 1.689 178.303 176.600 0.023 0.000 1.050 342 K CA 0.866 57.153 56.287 -0.000 0.000 0.945 342 K CB -0.144 32.356 32.500 0.000 0.000 0.732 342 K HN 0.114 nan 8.250 nan 0.000 0.451 343 L N 0.206 121.452 121.223 0.039 0.000 2.131 343 L HA -0.033 4.306 4.340 -0.002 0.000 0.206 343 L C 2.444 179.388 176.870 0.122 0.000 1.087 343 L CA 1.153 56.035 54.840 0.070 0.000 0.767 343 L CB -0.362 41.736 42.059 0.064 0.000 0.917 343 L HN 0.194 nan 8.230 nan 0.000 0.441 344 K N 0.621 121.091 120.400 0.118 0.000 2.097 344 K HA -0.235 4.084 4.320 -0.002 0.000 0.205 344 K C 1.990 178.606 176.600 0.026 0.000 1.050 344 K CA 1.462 57.811 56.287 0.104 0.000 0.938 344 K CB 0.067 32.512 32.500 -0.091 0.000 0.718 344 K HN 0.243 nan 8.250 nan 0.000 0.442 345 E N -0.019 120.185 120.200 0.007 0.000 2.072 345 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 345 E C 1.784 178.451 176.600 0.112 0.000 0.985 345 E CA 0.720 57.131 56.400 0.018 0.000 0.801 345 E CB 0.139 29.829 29.700 -0.016 0.000 0.750 345 E HN 0.177 nan 8.360 nan 0.000 0.452 346 L N 0.754 122.034 121.223 0.095 0.000 2.093 346 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 346 L C 2.157 179.100 176.870 0.122 0.000 1.085 346 L CA 1.303 56.201 54.840 0.095 0.000 0.755 346 L CB -0.590 41.510 42.059 0.069 0.000 0.904 346 L HN 0.259 nan 8.230 nan 0.000 0.435 347 I N -1.813 118.855 120.570 0.163 0.000 2.315 347 I HA -0.336 3.833 4.170 -0.002 0.000 0.248 347 I C 2.411 178.644 176.117 0.193 0.000 1.117 347 I CA 1.088 62.503 61.300 0.191 0.000 1.404 347 I CB -0.285 37.903 38.000 0.313 0.000 1.071 347 I HN 0.147 nan 8.210 nan 0.000 0.419 348 F N 2.002 121.974 119.950 0.037 0.000 2.102 348 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 348 F C 2.364 178.171 175.800 0.010 0.000 1.105 348 F CA 1.837 59.839 58.000 0.003 0.000 1.239 348 F CB -0.104 38.863 39.000 -0.055 0.000 0.991 348 F HN -0.051 nan 8.300 nan 0.000 0.474 349 E N -0.056 120.232 120.200 0.147 0.000 2.204 349 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 349 E C 1.953 178.535 176.600 -0.030 0.000 0.989 349 E CA 1.099 57.518 56.400 0.031 0.000 0.824 349 E CB -0.158 29.591 29.700 0.082 0.000 0.756 349 E HN 0.363 nan 8.360 nan 0.000 0.477 350 E N -0.787 119.421 120.200 0.014 0.000 2.216 350 E HA -0.062 4.286 4.350 -0.002 0.000 0.192 350 E C 1.455 178.075 176.600 0.033 0.000 0.988 350 E CA 1.404 57.818 56.400 0.023 0.000 0.834 350 E CB 0.061 29.793 29.700 0.054 0.000 0.772 350 E HN 0.305 nan 8.360 nan 0.000 0.479 351 T N -3.068 111.491 114.554 0.008 0.000 3.086 351 T HA 0.388 4.737 4.350 -0.002 0.000 0.250 351 T C 1.668 176.355 174.700 -0.021 0.000 1.074 351 T CA 0.298 62.440 62.100 0.070 0.000 0.988 351 T CB 0.481 69.374 68.868 0.041 0.000 0.988 351 T HN 0.109 nan 8.240 nan 0.000 0.530 352 A N 3.244 125.954 122.820 -0.184 0.000 2.019 352 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 352 A C 2.491 179.935 177.584 -0.233 0.000 1.164 352 A CA 1.103 52.974 52.037 -0.278 0.000 0.644 352 A CB -0.567 18.243 19.000 -0.318 0.000 0.805 352 A HN 0.587 nan 8.150 nan 0.000 0.449 353 R N -1.209 119.135 120.500 -0.260 0.000 2.285 353 R HA -0.027 4.312 4.340 -0.002 0.000 0.213 353 R C 0.492 176.512 176.300 -0.465 0.000 1.068 353 R CA 1.199 57.053 56.100 -0.410 0.000 1.004 353 R CB -0.683 29.316 30.300 -0.500 0.000 0.873 353 R HN 0.467 nan 8.270 nan 0.000 0.467 354 F N 1.303 121.200 119.950 -0.089 0.000 2.727 354 F HA 0.275 4.801 4.527 -0.002 0.000 0.302 354 F C 0.832 176.612 175.800 -0.034 0.000 1.097 354 F CA -0.314 57.660 58.000 -0.044 0.000 1.330 354 F CB 0.137 39.119 39.000 -0.030 0.000 1.084 354 F HN -0.160 nan 8.300 nan 0.000 0.578 355 Q N 1.267 121.103 119.800 0.059 0.000 2.352 355 Q HA 0.076 4.415 4.340 -0.002 0.000 0.260 355 Q C -1.410 174.624 176.000 0.055 0.000 0.976 355 Q CA -1.419 54.406 55.803 0.036 0.000 0.881 355 Q CB 0.591 29.309 28.738 -0.034 0.000 1.235 355 Q HN 0.055 nan 8.270 nan 0.000 0.419 356 P HA -0.199 nan 4.420 nan 0.000 0.220 356 P C 1.067 178.413 177.300 0.078 0.000 1.142 356 P CA 1.565 64.703 63.100 0.063 0.000 0.801 356 P CB 0.216 31.945 31.700 0.048 0.000 0.764 357 G N -1.027 107.834 108.800 0.101 0.000 2.545 357 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 357 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 357 G C 1.093 176.129 174.900 0.228 0.000 1.218 357 G CA 0.748 45.944 45.100 0.160 0.000 0.787 357 G HN 0.219 nan 8.290 nan 0.000 0.571 358 Y N 0.392 120.677 120.300 -0.025 0.000 2.519 358 Y HA 0.171 4.719 4.550 -0.005 0.000 0.287 358 Y C 2.691 178.575 175.900 -0.026 0.000 1.128 358 Y CA 0.372 58.453 58.100 -0.031 0.000 1.282 358 Y CB -0.143 38.288 38.460 -0.049 0.000 1.027 358 Y HN 0.173 nan 8.280 nan 0.000 0.551 359 R N 0.828 121.406 120.500 0.130 0.000 2.189 359 R HA -0.048 4.291 4.340 -0.002 0.000 0.218 359 R C 1.039 177.362 176.300 0.038 0.000 1.074 359 R CA 0.789 56.931 56.100 0.070 0.000 0.991 359 R CB -0.051 30.290 30.300 0.069 0.000 0.883 359 R HN 0.340 nan 8.270 nan 0.000 0.457 360 S N 0.000 115.719 115.700 0.032 0.000 2.498 360 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 360 S CA 0.000 58.205 58.200 0.008 0.000 1.107 360 S CB 0.000 63.206 63.200 0.010 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517