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 1gol_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAAAAAGPEM VRGQVFDVGP RYTNLSYIGE GAYGMVCSAY DNLNKVRVAI DATA SEQUENCE RKISPFEHQT YCQRTLREIK ILLRFRHENI IGINDIIRAP TIEQMKDVYI DATA SEQUENCE VQDLMETDLY KLLKTQHLSN DHICYFLYQI LRGLKYIHSA NVLHRDLKPS DATA SEQUENCE NLLLNTTCDL KICDFGLARV ADPDHDHTGF LTEYVATRWY RAPEIMLNSK DATA SEQUENCE GYTKSIDIWS VGCILAEMLS NRPIFPGKHY LDQLNHILGI LGSPSQEDLN DATA SEQUENCE CIINLKARNY LLSLPHKNKV PWNRLFPNAD SKALDLLDKM LTFNPHKRIE DATA SEQUENCE VEQALAHPYL EQYYDPSDEP IAEAPFKFDM ELDDLPKEKL KELIFEETAR DATA SEQUENCE FQPGYRS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.029 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 A N -0.552 122.288 122.820 0.034 0.000 3.976 3 A HA -0.181 4.138 4.320 -0.002 0.000 0.246 3 A C 2.074 179.689 177.584 0.053 0.000 0.591 3 A CA 2.515 54.580 52.037 0.048 0.000 1.143 3 A CB -2.154 16.872 19.000 0.043 0.000 1.238 3 A HN 2.299 nan 8.150 nan 0.000 0.666 4 A N -0.776 122.070 122.820 0.043 0.000 2.142 4 A HA 0.512 4.831 4.320 -0.002 0.000 0.208 4 A C 0.878 178.494 177.584 0.054 0.000 1.344 4 A CA 1.715 53.777 52.037 0.042 0.000 1.045 4 A CB -1.363 17.657 19.000 0.033 0.000 0.784 4 A HN 2.307 nan 8.150 nan 0.000 0.509 5 A N -0.173 122.689 122.820 0.071 0.000 2.457 5 A HA 0.730 5.048 4.320 -0.002 0.000 0.283 5 A C -0.157 177.510 177.584 0.139 0.000 1.166 5 A CA 0.302 52.399 52.037 0.099 0.000 0.740 5 A CB 0.477 19.540 19.000 0.106 0.000 1.181 5 A HN 1.361 nan 8.150 nan 0.000 0.446 6 A N 1.260 124.154 122.820 0.122 0.000 2.479 6 A HA 0.974 5.293 4.320 -0.002 0.000 0.296 6 A C -0.322 177.316 177.584 0.090 0.000 1.121 6 A CA -0.146 51.971 52.037 0.134 0.000 0.743 6 A CB 1.669 20.721 19.000 0.088 0.000 1.323 6 A HN 2.343 nan 8.150 nan 0.000 0.415 7 A N 0.474 123.332 122.820 0.063 0.000 2.745 7 A HA 0.601 4.920 4.320 -0.002 0.000 0.301 7 A C 0.615 178.126 177.584 -0.122 0.000 1.188 7 A CA 0.187 52.208 52.037 -0.027 0.000 0.746 7 A CB -0.329 18.595 19.000 -0.126 0.000 1.207 7 A HN 2.705 nan 8.150 nan 0.000 0.432 8 G N 4.604 113.316 108.800 -0.148 0.000 2.072 8 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 8 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 8 G C -0.680 174.066 174.900 -0.257 0.000 0.694 8 G CA 0.233 45.186 45.100 -0.245 0.000 1.084 8 G HN 0.503 nan 8.290 nan 0.000 0.350 9 P HA -0.120 nan 4.420 nan 0.000 0.210 9 P C 1.009 178.249 177.300 -0.100 0.000 1.189 9 P CA 1.612 64.669 63.100 -0.073 0.000 0.920 9 P CB 0.039 31.723 31.700 -0.027 0.000 0.782 10 E N -3.172 116.977 120.200 -0.085 0.000 3.812 10 E HA -0.246 4.102 4.350 -0.002 0.000 0.321 10 E C 0.448 177.013 176.600 -0.058 0.000 0.674 10 E CA 1.201 57.556 56.400 -0.076 0.000 1.113 10 E CB -1.001 28.635 29.700 -0.107 0.000 1.602 10 E HN 0.260 nan 8.360 nan 0.000 0.440 11 M N -3.092 116.475 119.600 -0.055 0.000 3.174 11 M HA 0.183 4.662 4.480 -0.002 0.000 0.232 11 M C -0.516 175.755 176.300 -0.048 0.000 0.766 11 M CA 0.299 55.570 55.300 -0.049 0.000 0.834 11 M CB 1.066 33.637 32.600 -0.049 0.000 1.521 11 M HN 0.077 nan 8.290 nan 0.000 0.587 12 V N -0.456 119.424 119.914 -0.057 0.000 0.690 12 V HA -0.304 3.815 4.120 -0.002 0.000 0.092 12 V C 0.007 176.080 176.094 -0.036 0.000 0.786 12 V CA 1.585 63.847 62.300 -0.064 0.000 3.100 12 V CB -1.381 30.403 31.823 -0.064 0.000 0.193 12 V HN 1.157 nan 8.190 nan 0.000 0.095 13 R N 2.629 123.121 120.500 -0.014 0.000 2.886 13 R HA 0.524 4.863 4.340 -0.002 0.000 0.306 13 R C 0.540 176.889 176.300 0.082 0.000 1.300 13 R CA 0.464 56.576 56.100 0.020 0.000 1.441 13 R CB 0.480 30.779 30.300 -0.003 0.000 1.328 13 R HN 1.135 nan 8.270 nan 0.000 0.629 14 G N 0.908 109.740 108.800 0.052 0.000 3.189 14 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.225 14 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.225 14 G C 0.295 175.235 174.900 0.067 0.000 1.159 14 G CA -0.054 45.081 45.100 0.058 0.000 0.763 14 G HN 0.286 nan 8.290 nan 0.000 0.549 15 Q N 0.443 120.293 119.800 0.083 0.000 1.596 15 Q HA 0.214 4.553 4.340 -0.002 0.000 0.516 15 Q C 1.171 177.259 176.000 0.147 0.000 0.916 15 Q CA 0.044 55.894 55.803 0.078 0.000 0.888 15 Q CB -1.054 27.717 28.738 0.055 0.000 1.242 15 Q HN 0.093 nan 8.270 nan 0.000 0.383 16 V N 1.296 121.296 119.914 0.145 0.000 2.763 16 V HA 0.013 4.132 4.120 -0.002 0.000 0.306 16 V C -0.357 175.919 176.094 0.303 0.000 1.059 16 V CA 0.745 63.151 62.300 0.177 0.000 1.138 16 V CB 0.009 31.911 31.823 0.131 0.000 0.940 16 V HN 0.470 nan 8.190 nan 0.000 0.489 17 F N 3.397 123.422 119.950 0.124 0.000 2.729 17 F HA 0.223 4.750 4.527 -0.001 0.000 0.405 17 F C -0.310 175.497 175.800 0.011 0.000 1.349 17 F CA -1.144 56.952 58.000 0.159 0.000 1.098 17 F CB 0.401 39.491 39.000 0.150 0.000 2.254 17 F HN 0.668 nan 8.300 nan 0.000 0.512 18 D N 1.361 121.763 120.400 0.004 0.000 2.277 18 D HA 0.351 4.990 4.640 -0.002 0.000 0.249 18 D C 0.508 176.654 176.300 -0.257 0.000 1.134 18 D CA -0.222 53.753 54.000 -0.042 0.000 0.863 18 D CB 2.046 42.833 40.800 -0.022 0.000 1.143 18 D HN 0.228 nan 8.370 nan 0.000 0.458 19 V N -0.807 119.056 119.914 -0.086 0.000 2.909 19 V HA 0.573 4.692 4.120 -0.002 0.000 0.362 19 V C 0.880 177.023 176.094 0.082 0.000 1.356 19 V CA 0.183 62.439 62.300 -0.073 0.000 1.195 19 V CB -0.338 31.526 31.823 0.067 0.000 1.256 19 V HN 0.979 nan 8.190 nan 0.000 0.567 20 G N 2.419 111.229 108.800 0.016 0.000 2.601 20 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.252 20 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.252 20 G C -0.987 173.920 174.900 0.012 0.000 1.294 20 G CA 0.238 45.346 45.100 0.015 0.000 0.912 20 G HN 0.484 nan 8.290 nan 0.000 0.574 21 P HA 0.110 nan 4.420 nan 0.000 0.221 21 P C 1.709 178.951 177.300 -0.097 0.000 1.155 21 P CA 1.286 64.364 63.100 -0.036 0.000 0.812 21 P CB -0.021 31.659 31.700 -0.032 0.000 0.801 22 R N -0.780 119.584 120.500 -0.226 0.000 2.148 22 R HA -0.076 4.263 4.340 -0.002 0.000 0.227 22 R C -0.059 175.814 176.300 -0.713 0.000 1.103 22 R CA 1.015 56.801 56.100 -0.524 0.000 0.983 22 R CB -0.379 29.436 30.300 -0.808 0.000 0.874 22 R HN 0.134 nan 8.270 nan 0.000 0.451 23 Y N 0.565 120.900 120.300 0.058 0.000 2.555 23 Y HA 0.272 4.821 4.550 -0.003 0.000 0.326 23 Y C 0.615 176.581 175.900 0.110 0.000 0.984 23 Y CA -0.887 57.264 58.100 0.084 0.000 1.298 23 Y CB 1.285 39.790 38.460 0.075 0.000 1.094 23 Y HN 0.002 nan 8.280 nan 0.000 0.500 24 T N -1.106 113.596 114.554 0.246 0.000 4.953 24 T HA 0.053 4.401 4.350 -0.002 0.000 0.320 24 T C 0.151 174.960 174.700 0.182 0.000 1.042 24 T CA -0.816 61.395 62.100 0.185 0.000 1.089 24 T CB -0.244 68.708 68.868 0.141 0.000 1.879 24 T HN 0.432 nan 8.240 nan 0.000 0.417 25 N N 1.896 120.671 118.700 0.126 0.000 1.531 25 N HA -0.074 4.664 4.740 -0.002 0.000 0.357 25 N C -0.874 174.699 175.510 0.105 0.000 1.248 25 N CA 0.475 53.577 53.050 0.087 0.000 0.793 25 N CB -0.679 37.846 38.487 0.063 0.000 1.023 25 N HN 0.491 nan 8.380 nan 0.000 0.521 26 L N 1.115 122.370 121.223 0.054 0.000 2.323 26 L HA 0.624 4.963 4.340 -0.002 0.000 0.265 26 L C -0.325 176.533 176.870 -0.021 0.000 1.012 26 L CA -0.699 54.149 54.840 0.014 0.000 0.820 26 L CB 1.711 43.764 42.059 -0.010 0.000 1.334 26 L HN 0.751 nan 8.230 nan 0.000 0.427 27 S N 0.153 115.814 115.700 -0.065 0.000 2.590 27 S HA 0.288 4.757 4.470 -0.002 0.000 0.286 27 S C -1.061 173.455 174.600 -0.140 0.000 1.147 27 S CA -0.953 57.176 58.200 -0.120 0.000 0.963 27 S CB 0.413 63.518 63.200 -0.157 0.000 1.124 27 S HN 0.465 nan 8.310 nan 0.000 0.458 28 Y N 1.231 121.455 120.300 -0.127 0.000 2.610 28 Y HA 0.635 5.184 4.550 -0.002 0.000 0.332 28 Y C 0.214 176.073 175.900 -0.069 0.000 1.201 28 Y CA -1.321 56.705 58.100 -0.125 0.000 1.465 28 Y CB -0.079 38.319 38.460 -0.103 0.000 1.283 28 Y HN 0.624 nan 8.280 nan 0.000 0.563 29 I N 3.936 124.531 120.570 0.041 0.000 2.997 29 I HA 0.475 4.644 4.170 -0.002 0.000 0.329 29 I C 0.700 176.849 176.117 0.052 0.000 1.367 29 I CA -0.272 61.032 61.300 0.007 0.000 0.902 29 I CB -0.034 37.959 38.000 -0.011 0.000 2.104 29 I HN 1.130 nan 8.210 nan 0.000 0.581 30 G N 2.649 111.510 108.800 0.101 0.000 2.846 30 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.660 30 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.660 30 G C -0.324 174.620 174.900 0.073 0.000 1.464 30 G CA 0.156 45.306 45.100 0.084 0.000 0.891 30 G HN 0.620 nan 8.290 nan 0.000 0.552 31 E N -0.946 119.286 120.200 0.053 0.000 3.240 31 E HA 0.704 5.052 4.350 -0.002 0.000 0.103 31 E C 0.439 177.060 176.600 0.035 0.000 1.246 31 E CA -0.318 56.109 56.400 0.045 0.000 0.790 31 E CB 1.023 30.747 29.700 0.039 0.000 2.027 31 E HN 2.470 nan 8.360 nan 0.000 0.511 32 G N -0.634 108.179 108.800 0.023 0.000 2.340 32 G HA2 0.412 4.371 3.960 -0.002 0.000 0.300 32 G HA3 0.412 4.371 3.960 -0.002 0.000 0.300 32 G C -0.948 173.911 174.900 -0.068 0.000 1.488 32 G CA -0.315 44.803 45.100 0.031 0.000 0.878 32 G HN 0.662 nan 8.290 nan 0.000 0.618 33 A N 0.018 122.689 122.820 -0.247 0.000 2.305 33 A HA 0.535 4.854 4.320 -0.002 0.000 0.236 33 A C 0.536 177.556 177.584 -0.940 0.000 1.392 33 A CA 0.908 52.628 52.037 -0.529 0.000 1.205 33 A CB -0.847 17.808 19.000 -0.575 0.000 0.881 33 A HN 0.845 nan 8.150 nan 0.000 0.558 34 Y N -1.975 118.224 120.300 -0.169 0.000 2.589 34 Y HA 0.423 4.972 4.550 -0.002 0.000 0.274 34 Y C 1.141 176.934 175.900 -0.178 0.000 1.177 34 Y CA -0.013 57.943 58.100 -0.240 0.000 1.123 34 Y CB 0.518 38.763 38.460 -0.358 0.000 1.330 34 Y HN 0.381 nan 8.280 nan 0.000 0.518 35 G N 0.385 109.195 108.800 0.016 0.000 2.667 35 G HA2 0.472 4.431 3.960 -0.002 0.000 0.294 35 G HA3 0.472 4.431 3.960 -0.002 0.000 0.294 35 G C -1.957 172.960 174.900 0.027 0.000 1.467 35 G CA -0.860 44.227 45.100 -0.022 0.000 0.852 35 G HN -0.041 nan 8.290 nan 0.000 0.521 36 M N 1.485 121.133 119.600 0.079 0.000 2.423 36 M HA 0.765 5.244 4.480 -0.002 0.000 0.335 36 M C -1.104 175.329 176.300 0.222 0.000 1.177 36 M CA -0.686 54.707 55.300 0.156 0.000 1.038 36 M CB 1.896 34.633 32.600 0.228 0.000 1.641 36 M HN 0.300 nan 8.290 nan 0.000 0.455 37 V N 3.330 123.331 119.914 0.144 0.000 2.628 37 V HA 0.701 4.820 4.120 -0.002 0.000 0.306 37 V C -0.863 175.260 176.094 0.050 0.000 1.045 37 V CA -0.532 61.841 62.300 0.121 0.000 0.905 37 V CB 1.663 33.526 31.823 0.066 0.000 0.997 37 V HN 1.070 nan 8.190 nan 0.000 0.436 38 C N 1.821 121.128 119.300 0.012 0.000 3.171 38 C HA 0.591 5.050 4.460 -0.002 0.000 0.336 38 C C 0.318 175.282 174.990 -0.045 0.000 1.198 38 C CA -0.983 57.981 59.018 -0.090 0.000 1.319 38 C CB 1.779 29.307 27.740 -0.354 0.000 1.682 38 C HN 0.956 nan 8.230 nan 0.000 0.497 39 S N 1.123 116.795 115.700 -0.046 0.000 2.655 39 S HA 0.913 5.382 4.470 -0.002 0.000 0.265 39 S C -0.184 174.420 174.600 0.007 0.000 1.240 39 S CA -0.075 58.118 58.200 -0.012 0.000 0.986 39 S CB 1.265 64.460 63.200 -0.007 0.000 0.985 39 S HN 1.812 nan 8.310 nan 0.000 0.562 40 A N -0.186 122.668 122.820 0.057 0.000 2.586 40 A HA 0.554 4.872 4.320 -0.002 0.000 0.291 40 A C -2.092 175.611 177.584 0.198 0.000 1.062 40 A CA -0.765 51.349 52.037 0.129 0.000 0.666 40 A CB 0.446 19.530 19.000 0.140 0.000 1.281 40 A HN 0.836 nan 8.150 nan 0.000 0.421 41 Y N 1.567 121.947 120.300 0.133 0.000 2.404 41 Y HA 0.454 5.003 4.550 -0.002 0.000 0.344 41 Y C 0.003 176.006 175.900 0.173 0.000 0.970 41 Y CA -0.302 57.869 58.100 0.120 0.000 1.180 41 Y CB 0.914 39.414 38.460 0.066 0.000 1.138 41 Y HN 0.674 nan 8.280 nan 0.000 0.510 42 D N 5.414 125.677 120.400 -0.227 0.000 2.402 42 D HA 0.014 4.653 4.640 -0.002 0.000 0.235 42 D C 0.489 176.562 176.300 -0.378 0.000 1.226 42 D CA 0.352 54.280 54.000 -0.120 0.000 0.918 42 D CB 0.260 41.075 40.800 0.026 0.000 1.043 42 D HN 0.712 nan 8.370 nan 0.000 0.506 43 N N 3.061 121.677 118.700 -0.140 0.000 2.084 43 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 43 N C 1.700 177.190 175.510 -0.034 0.000 1.030 43 N CA 0.662 53.742 53.050 0.049 0.000 0.849 43 N CB -0.055 38.507 38.487 0.125 0.000 1.012 43 N HN 0.385 nan 8.380 nan 0.000 0.423 44 L N 1.753 122.921 121.223 -0.091 0.000 2.051 44 L HA -0.167 4.172 4.340 -0.002 0.000 0.214 44 L C 1.060 177.902 176.870 -0.047 0.000 1.076 44 L CA 1.845 56.647 54.840 -0.062 0.000 0.758 44 L CB -0.621 41.391 42.059 -0.079 0.000 0.890 44 L HN 0.197 nan 8.230 nan 0.000 0.433 45 N N -1.247 117.407 118.700 -0.077 0.000 2.205 45 N HA 0.021 4.759 4.740 -0.002 0.000 0.201 45 N C -0.157 175.288 175.510 -0.108 0.000 1.128 45 N CA -0.039 52.972 53.050 -0.065 0.000 0.867 45 N CB 0.314 38.773 38.487 -0.047 0.000 0.996 45 N HN 0.155 nan 8.380 nan 0.000 0.503 46 K N 0.099 120.387 120.400 -0.187 0.000 3.048 46 K HA -0.158 4.160 4.320 -0.002 0.000 0.274 46 K C -0.159 176.186 176.600 -0.425 0.000 1.098 46 K CA 0.709 56.845 56.287 -0.253 0.000 0.807 46 K CB -2.321 30.219 32.500 0.066 0.000 1.217 46 K HN 0.282 nan 8.250 nan 0.000 0.477 47 V N -2.780 116.880 119.914 -0.424 0.000 2.994 47 V HA 0.598 4.717 4.120 -0.002 0.000 0.318 47 V C 0.316 176.226 176.094 -0.306 0.000 1.085 47 V CA -1.166 60.978 62.300 -0.260 0.000 0.998 47 V CB 2.234 33.995 31.823 -0.104 0.000 1.063 47 V HN 0.163 nan 8.190 nan 0.000 0.447 48 R N 1.087 121.517 120.500 -0.118 0.000 2.297 48 R HA 0.707 5.045 4.340 -0.002 0.000 0.308 48 R C -0.425 175.866 176.300 -0.015 0.000 1.029 48 R CA -0.216 55.863 56.100 -0.036 0.000 0.929 48 R CB 1.692 32.021 30.300 0.049 0.000 1.046 48 R HN 0.942 nan 8.270 nan 0.000 0.461 49 V N -0.537 119.376 119.914 -0.001 0.000 3.181 49 V HA 0.930 5.048 4.120 -0.002 0.000 0.314 49 V C -0.644 175.441 176.094 -0.016 0.000 1.173 49 V CA -1.109 61.184 62.300 -0.011 0.000 1.052 49 V CB 1.894 33.705 31.823 -0.020 0.000 1.123 49 V HN 0.762 nan 8.190 nan 0.000 0.454 50 A N 1.219 124.023 122.820 -0.027 0.000 2.331 50 A HA 0.902 5.221 4.320 -0.002 0.000 0.320 50 A C -0.774 176.797 177.584 -0.022 0.000 1.138 50 A CA -0.647 51.382 52.037 -0.013 0.000 0.790 50 A CB 0.727 19.724 19.000 -0.006 0.000 1.206 50 A HN 0.851 nan 8.150 nan 0.000 0.470 51 I N 2.500 123.092 120.570 0.036 0.000 2.436 51 I HA 0.397 4.566 4.170 -0.002 0.000 0.289 51 I C -0.124 176.111 176.117 0.197 0.000 1.010 51 I CA -0.463 60.892 61.300 0.091 0.000 1.098 51 I CB 1.925 40.035 38.000 0.183 0.000 1.266 51 I HN 0.655 nan 8.210 nan 0.000 0.434 52 R N 5.225 125.778 120.500 0.089 0.000 2.338 52 R HA 0.406 4.745 4.340 -0.002 0.000 0.317 52 R C -0.556 175.707 176.300 -0.063 0.000 0.968 52 R CA -0.941 55.194 56.100 0.059 0.000 0.849 52 R CB 2.050 32.343 30.300 -0.011 0.000 1.128 52 R HN 0.471 nan 8.270 nan 0.000 0.448 53 K N 4.062 124.398 120.400 -0.107 0.000 2.276 53 K HA 0.208 4.526 4.320 -0.002 0.000 0.285 53 K C -0.587 175.803 176.600 -0.351 0.000 1.062 53 K CA -0.393 55.586 56.287 -0.513 0.000 0.918 53 K CB 0.590 32.798 32.500 -0.486 0.000 1.055 53 K HN 0.385 nan 8.250 nan 0.000 0.477 54 I N 3.425 123.743 120.570 -0.420 0.000 2.406 54 I HA 0.164 4.332 4.170 -0.002 0.000 0.290 54 I C -0.507 175.447 176.117 -0.272 0.000 0.999 54 I CA -0.679 60.459 61.300 -0.271 0.000 1.124 54 I CB 1.519 39.383 38.000 -0.226 0.000 1.289 54 I HN 0.534 nan 8.210 nan 0.000 0.441 55 S N 7.707 123.289 115.700 -0.196 0.000 2.130 55 S HA 0.355 4.824 4.470 -0.002 0.000 0.165 55 S C -1.802 172.713 174.600 -0.141 0.000 1.677 55 S CA -0.755 57.356 58.200 -0.148 0.000 1.227 55 S CB 0.918 64.078 63.200 -0.067 0.000 1.115 55 S HN 0.543 nan 8.310 nan 0.000 0.452 56 P HA 0.203 nan 4.420 nan 0.000 0.238 56 P C 0.759 177.906 177.300 -0.255 0.000 1.183 56 P CA 0.114 63.054 63.100 -0.267 0.000 0.813 56 P CB -0.145 31.344 31.700 -0.352 0.000 0.944 57 F N 1.232 121.229 119.950 0.078 0.000 2.605 57 F HA -0.037 4.490 4.527 0.001 0.000 0.296 57 F C 2.080 177.900 175.800 0.034 0.000 1.146 57 F CA 0.720 58.748 58.000 0.047 0.000 1.478 57 F CB -0.988 38.032 39.000 0.034 0.000 1.107 57 F HN -0.023 nan 8.300 nan 0.000 0.600 58 E N -1.348 118.940 120.200 0.147 0.000 2.276 58 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 58 E C 0.321 176.966 176.600 0.074 0.000 0.983 58 E CA 0.368 56.832 56.400 0.106 0.000 0.861 58 E CB 0.061 29.819 29.700 0.097 0.000 0.817 58 E HN 0.417 nan 8.360 nan 0.000 0.485 59 H N 1.357 120.344 119.070 -0.137 0.000 2.638 59 H HA 0.142 4.696 4.556 -0.002 0.000 0.317 59 H C 0.597 175.752 175.328 -0.289 0.000 1.006 59 H CA -0.169 55.658 56.048 -0.369 0.000 1.222 59 H CB 1.232 30.402 29.762 -0.986 0.000 1.419 59 H HN 0.003 nan 8.280 nan 0.000 0.489 60 Q N 2.597 122.197 119.800 -0.334 0.000 2.364 60 Q HA -0.097 4.242 4.340 -0.002 0.000 0.209 60 Q C 1.270 177.143 176.000 -0.212 0.000 0.977 60 Q CA 1.702 57.378 55.803 -0.211 0.000 0.885 60 Q CB 0.408 29.039 28.738 -0.177 0.000 0.941 60 Q HN 0.762 nan 8.270 nan 0.000 0.464 61 T N -2.563 111.777 114.554 -0.356 0.000 3.014 61 T HA -0.041 4.308 4.350 -0.002 0.000 0.263 61 T C 1.327 176.095 174.700 0.113 0.000 1.078 61 T CA 0.432 62.444 62.100 -0.147 0.000 1.135 61 T CB -0.262 68.517 68.868 -0.149 0.000 0.895 61 T HN 0.192 nan 8.240 nan 0.000 0.480 62 Y N 0.499 120.829 120.300 0.051 0.000 2.365 62 Y HA 0.299 4.848 4.550 -0.002 0.000 0.293 62 Y C 2.956 178.818 175.900 -0.064 0.000 1.119 62 Y CA -1.577 56.532 58.100 0.015 0.000 1.203 62 Y CB -1.291 37.213 38.460 0.073 0.000 1.026 62 Y HN 0.323 nan 8.280 nan 0.000 0.549 63 C N -0.331 119.004 119.300 0.059 0.000 2.435 63 C HA -0.158 4.301 4.460 -0.002 0.000 0.279 63 C C 2.784 177.772 174.990 -0.002 0.000 1.321 63 C CA 1.106 60.117 59.018 -0.012 0.000 1.752 63 C CB -0.848 26.892 27.740 0.001 0.000 1.959 63 C HN 0.555 nan 8.230 nan 0.000 0.500 64 Q N -0.176 119.617 119.800 -0.012 0.000 2.163 64 Q HA -0.066 4.273 4.340 -0.002 0.000 0.198 64 Q C 2.417 178.402 176.000 -0.025 0.000 0.954 64 Q CA 0.819 56.601 55.803 -0.035 0.000 0.851 64 Q CB -0.043 28.657 28.738 -0.064 0.000 0.928 64 Q HN 0.566 nan 8.270 nan 0.000 0.459 65 R N -0.695 119.805 120.500 -0.001 0.000 2.092 65 R HA -0.076 4.263 4.340 -0.002 0.000 0.231 65 R C 1.884 178.178 176.300 -0.010 0.000 1.119 65 R CA 1.780 57.876 56.100 -0.007 0.000 0.970 65 R CB -0.004 30.294 30.300 -0.003 0.000 0.864 65 R HN 0.171 nan 8.270 nan 0.000 0.440 66 T N 1.462 116.010 114.554 -0.012 0.000 2.701 66 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 66 T C 1.660 176.362 174.700 0.004 0.000 1.040 66 T CA 1.058 63.142 62.100 -0.027 0.000 1.147 66 T CB -0.247 68.582 68.868 -0.065 0.000 0.865 66 T HN 0.162 nan 8.240 nan 0.000 0.426 67 L N 1.168 122.405 121.223 0.023 0.000 2.012 67 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 67 L C 2.811 179.735 176.870 0.090 0.000 1.073 67 L CA 1.757 56.632 54.840 0.058 0.000 0.748 67 L CB -0.498 41.592 42.059 0.052 0.000 0.891 67 L HN 0.240 nan 8.230 nan 0.000 0.431 68 R N 0.165 120.713 120.500 0.079 0.000 2.094 68 R HA -0.292 4.047 4.340 -0.002 0.000 0.239 68 R C 2.180 178.567 176.300 0.145 0.000 1.137 68 R CA 2.377 58.590 56.100 0.188 0.000 0.943 68 R CB -0.343 30.021 30.300 0.107 0.000 0.850 68 R HN 0.537 nan 8.270 nan 0.000 0.433 69 E N 0.085 120.317 120.200 0.053 0.000 2.150 69 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 69 E C 2.024 178.594 176.600 -0.049 0.000 0.985 69 E CA 1.087 57.488 56.400 0.001 0.000 0.814 69 E CB -0.064 29.642 29.700 0.009 0.000 0.752 69 E HN 0.460 nan 8.360 nan 0.000 0.466 70 I N 0.805 121.372 120.570 -0.005 0.000 2.202 70 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 70 I C 2.269 178.390 176.117 0.007 0.000 1.091 70 I CA 1.216 62.515 61.300 -0.002 0.000 1.368 70 I CB -0.148 37.873 38.000 0.035 0.000 1.058 70 I HN 0.080 nan 8.210 nan 0.000 0.410 71 K N 0.703 121.143 120.400 0.066 0.000 2.097 71 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 71 K C 2.028 178.625 176.600 -0.006 0.000 1.049 71 K CA 1.343 57.702 56.287 0.120 0.000 0.933 71 K CB -0.130 32.562 32.500 0.319 0.000 0.717 71 K HN 0.279 nan 8.250 nan 0.000 0.442 72 I N 0.502 120.897 120.570 -0.292 0.000 2.233 72 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 72 I C 1.952 177.540 176.117 -0.882 0.000 1.093 72 I CA 0.660 61.421 61.300 -0.899 0.000 1.380 72 I CB -0.052 37.289 38.000 -1.099 0.000 1.067 72 I HN 0.032 nan 8.210 nan 0.000 0.413 73 L N -0.056 120.837 121.223 -0.550 0.000 2.265 73 L HA -0.167 4.172 4.340 -0.002 0.000 0.215 73 L C 2.021 178.797 176.870 -0.157 0.000 1.117 73 L CA 1.592 56.212 54.840 -0.366 0.000 0.782 73 L CB -0.608 41.311 42.059 -0.234 0.000 0.914 73 L HN 0.185 nan 8.230 nan 0.000 0.441 74 L N -1.558 119.601 121.223 -0.106 0.000 2.341 74 L HA 0.028 4.366 4.340 -0.002 0.000 0.214 74 L C 2.453 179.341 176.870 0.029 0.000 1.115 74 L CA 1.140 55.990 54.840 0.017 0.000 0.820 74 L CB -0.641 41.460 42.059 0.071 0.000 0.944 74 L HN 0.154 nan 8.230 nan 0.000 0.452 75 R N -1.606 118.880 120.500 -0.023 0.000 2.173 75 R HA 0.084 4.423 4.340 -0.002 0.000 0.208 75 R C 0.031 176.505 176.300 0.290 0.000 1.035 75 R CA 0.116 56.269 56.100 0.089 0.000 1.004 75 R CB 0.126 30.497 30.300 0.118 0.000 0.917 75 R HN 0.075 nan 8.270 nan 0.000 0.462 76 F N 0.880 120.865 119.950 0.058 0.000 2.389 76 F HA 0.348 4.874 4.527 -0.001 0.000 0.337 76 F C 0.804 176.643 175.800 0.066 0.000 1.112 76 F CA -0.804 57.281 58.000 0.141 0.000 1.192 76 F CB 0.517 39.541 39.000 0.040 0.000 1.185 76 F HN -0.255 nan 8.300 nan 0.000 0.552 77 R N 2.206 122.840 120.500 0.223 0.000 2.797 77 R HA 0.298 4.636 4.340 -0.002 0.000 0.274 77 R C -1.936 174.221 176.300 -0.238 0.000 1.652 77 R CA -0.481 55.630 56.100 0.018 0.000 1.175 77 R CB 0.678 31.019 30.300 0.069 0.000 1.283 77 R HN 0.907 nan 8.270 nan 0.000 0.513 78 H N 0.255 119.096 119.070 -0.382 0.000 2.996 78 H HA 0.174 4.729 4.556 -0.002 0.000 0.368 78 H C 0.146 175.324 175.328 -0.250 0.000 1.185 78 H CA -0.482 55.273 56.048 -0.489 0.000 1.160 78 H CB 1.825 31.049 29.762 -0.896 0.000 1.820 78 H HN 0.475 nan 8.280 nan 0.000 0.547 79 E N 1.763 121.746 120.200 -0.361 0.000 2.265 79 E HA -0.137 4.212 4.350 -0.002 0.000 0.196 79 E C 0.240 176.853 176.600 0.021 0.000 0.996 79 E CA 1.104 57.422 56.400 -0.138 0.000 0.832 79 E CB 0.069 29.661 29.700 -0.180 0.000 0.756 79 E HN 0.532 nan 8.360 nan 0.000 0.491 80 N N 0.123 118.971 118.700 0.246 0.000 2.214 80 N HA 0.213 4.952 4.740 -0.002 0.000 0.214 80 N C -0.598 174.931 175.510 0.032 0.000 1.132 80 N CA -0.004 53.105 53.050 0.098 0.000 0.856 80 N CB 0.766 39.277 38.487 0.041 0.000 1.020 80 N HN -0.002 nan 8.380 nan 0.000 0.509 81 I N 0.838 121.439 120.570 0.052 0.000 2.418 81 I HA 0.290 4.459 4.170 -0.002 0.000 0.287 81 I C -0.404 175.753 176.117 0.066 0.000 1.008 81 I CA -1.073 60.272 61.300 0.075 0.000 1.104 81 I CB 1.954 39.982 38.000 0.046 0.000 1.264 81 I HN -0.041 nan 8.210 nan 0.000 0.438 82 I N 4.819 125.444 120.570 0.092 0.000 2.872 82 I HA 0.278 4.446 4.170 -0.002 0.000 0.291 82 I C 0.709 176.842 176.117 0.026 0.000 1.216 82 I CA 1.002 62.334 61.300 0.052 0.000 1.424 82 I CB 0.577 38.613 38.000 0.060 0.000 1.351 82 I HN 0.661 nan 8.210 nan 0.000 0.592 83 G N 6.870 115.677 108.800 0.012 0.000 2.481 83 G HA2 0.611 4.569 3.960 -0.002 0.000 0.315 83 G HA3 0.611 4.569 3.960 -0.002 0.000 0.315 83 G C -1.006 173.890 174.900 -0.006 0.000 1.231 83 G CA -0.796 44.306 45.100 0.004 0.000 0.968 83 G HN 0.593 nan 8.290 nan 0.000 0.482 84 I N 1.151 121.713 120.570 -0.015 0.000 2.337 84 I HA 0.109 4.278 4.170 -0.002 0.000 0.291 84 I C 0.673 176.781 176.117 -0.014 0.000 1.046 84 I CA -0.279 60.989 61.300 -0.053 0.000 1.324 84 I CB 1.321 39.258 38.000 -0.106 0.000 1.409 84 I HN 0.577 nan 8.210 nan 0.000 0.494 85 N N 3.106 121.788 118.700 -0.028 0.000 2.409 85 N HA 0.039 4.778 4.740 -0.002 0.000 0.174 85 N C -0.306 175.231 175.510 0.045 0.000 1.037 85 N CA 0.280 53.354 53.050 0.041 0.000 0.898 85 N CB 0.318 38.829 38.487 0.039 0.000 1.010 85 N HN 0.546 nan 8.380 nan 0.000 0.445 86 D N -0.801 119.512 120.400 -0.146 0.000 2.623 86 D HA 0.436 5.074 4.640 -0.002 0.000 0.241 86 D C -1.719 174.258 176.300 -0.539 0.000 1.241 86 D CA -0.537 53.314 54.000 -0.248 0.000 0.788 86 D CB 1.805 42.632 40.800 0.045 0.000 1.413 86 D HN -0.174 nan 8.370 nan 0.000 0.429 87 I N 2.428 122.609 120.570 -0.647 0.000 2.534 87 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 87 I C -0.647 175.405 176.117 -0.109 0.000 1.094 87 I CA -0.692 60.344 61.300 -0.441 0.000 1.055 87 I CB 1.668 39.282 38.000 -0.643 0.000 1.225 87 I HN 0.243 nan 8.210 nan 0.000 0.435 88 I N 6.606 127.177 120.570 0.002 0.000 2.321 88 I HA 0.521 4.690 4.170 -0.002 0.000 0.291 88 I C -0.081 176.129 176.117 0.154 0.000 0.998 88 I CA -0.407 60.934 61.300 0.068 0.000 1.227 88 I CB 1.251 39.241 38.000 -0.016 0.000 1.368 88 I HN 0.713 nan 8.210 nan 0.000 0.466 89 R N 4.236 124.805 120.500 0.114 0.000 2.752 89 R HA 0.836 5.175 4.340 -0.002 0.000 0.271 89 R C -0.803 175.566 176.300 0.115 0.000 1.026 89 R CA -0.957 55.233 56.100 0.151 0.000 0.901 89 R CB 0.924 31.308 30.300 0.139 0.000 1.243 89 R HN 0.499 nan 8.270 nan 0.000 0.463 90 A N 0.953 123.860 122.820 0.144 0.000 2.448 90 A HA 0.295 4.614 4.320 -0.002 0.000 0.239 90 A C -1.632 176.047 177.584 0.158 0.000 1.080 90 A CA -1.109 51.007 52.037 0.132 0.000 0.779 90 A CB -0.393 18.684 19.000 0.129 0.000 1.026 90 A HN 0.705 nan 8.150 nan 0.000 0.499 91 P HA 0.017 nan 4.420 nan 0.000 0.223 91 P C 0.495 177.972 177.300 0.295 0.000 1.151 91 P CA 1.704 64.897 63.100 0.156 0.000 0.787 91 P CB -0.055 31.707 31.700 0.103 0.000 0.788 92 T N -4.940 109.787 114.554 0.289 0.000 2.906 92 T HA 0.420 4.769 4.350 -0.002 0.000 0.295 92 T C 0.785 175.513 174.700 0.047 0.000 1.075 92 T CA -0.792 61.436 62.100 0.213 0.000 1.005 92 T CB 1.045 69.939 68.868 0.043 0.000 1.136 92 T HN -0.220 nan 8.240 nan 0.000 0.498 93 I N 0.690 120.960 120.570 -0.500 0.000 2.361 93 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 93 I C 2.257 178.205 176.117 -0.281 0.000 1.133 93 I CA 1.485 62.432 61.300 -0.587 0.000 1.413 93 I CB -0.024 37.492 38.000 -0.806 0.000 1.073 93 I HN 0.794 nan 8.210 nan 0.000 0.424 94 E N 0.183 120.265 120.200 -0.196 0.000 2.077 94 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 94 E C 2.022 178.574 176.600 -0.079 0.000 0.989 94 E CA 1.227 57.553 56.400 -0.124 0.000 0.800 94 E CB -0.096 29.553 29.700 -0.086 0.000 0.746 94 E HN 0.546 nan 8.360 nan 0.000 0.452 95 Q N -0.594 119.182 119.800 -0.040 0.000 2.425 95 Q HA 0.148 4.487 4.340 -0.002 0.000 0.204 95 Q C 0.266 176.276 176.000 0.017 0.000 0.933 95 Q CA -0.101 55.703 55.803 0.002 0.000 0.939 95 Q CB 0.265 29.023 28.738 0.033 0.000 1.044 95 Q HN 0.260 nan 8.270 nan 0.000 0.513 96 M N 1.299 120.890 119.600 -0.014 0.000 2.156 96 M HA 0.041 4.520 4.480 -0.002 0.000 0.345 96 M C -0.021 176.220 176.300 -0.098 0.000 1.398 96 M CA 0.208 55.502 55.300 -0.009 0.000 1.148 96 M CB 0.358 32.960 32.600 0.003 0.000 1.663 96 M HN -0.118 nan 8.290 nan 0.000 0.464 97 K N 2.658 123.113 120.400 0.092 0.000 2.367 97 K HA 0.237 4.556 4.320 -0.002 0.000 0.198 97 K C -0.108 176.755 176.600 0.437 0.000 1.132 97 K CA 0.662 57.070 56.287 0.201 0.000 0.941 97 K CB 0.520 33.099 32.500 0.132 0.000 1.052 97 K HN 0.668 nan 8.250 nan 0.000 0.507 98 D N 0.271 120.856 120.400 0.309 0.000 2.585 98 D HA 0.487 5.126 4.640 -0.002 0.000 0.254 98 D C -0.457 175.929 176.300 0.144 0.000 1.067 98 D CA -0.791 53.298 54.000 0.148 0.000 1.090 98 D CB 2.088 42.804 40.800 -0.141 0.000 1.408 98 D HN -0.327 nan 8.370 nan 0.000 0.554 99 V N -0.120 119.719 119.914 -0.125 0.000 2.971 99 V HA 0.316 4.435 4.120 -0.002 0.000 0.309 99 V C -1.721 174.169 176.094 -0.339 0.000 1.130 99 V CA -0.835 61.437 62.300 -0.047 0.000 0.964 99 V CB 1.994 33.828 31.823 0.017 0.000 1.029 99 V HN 0.486 nan 8.190 nan 0.000 0.427 100 Y N 3.249 123.476 120.300 -0.121 0.000 2.338 100 Y HA 0.659 5.207 4.550 -0.003 0.000 0.328 100 Y C -0.105 175.689 175.900 -0.177 0.000 0.965 100 Y CA -0.737 57.254 58.100 -0.181 0.000 1.208 100 Y CB 1.512 39.829 38.460 -0.238 0.000 1.132 100 Y HN 0.444 nan 8.280 nan 0.000 0.469 101 I N 4.065 124.596 120.570 -0.065 0.000 2.342 101 I HA 0.314 4.482 4.170 -0.002 0.000 0.291 101 I C -0.516 175.534 176.117 -0.112 0.000 1.010 101 I CA -0.568 60.660 61.300 -0.120 0.000 1.308 101 I CB 0.915 38.846 38.000 -0.115 0.000 1.400 101 I HN 0.265 nan 8.210 nan 0.000 0.488 102 V N 7.085 126.899 119.914 -0.165 0.000 2.370 102 V HA 0.412 4.531 4.120 -0.002 0.000 0.279 102 V C -0.046 175.982 176.094 -0.110 0.000 1.029 102 V CA -0.406 61.794 62.300 -0.166 0.000 0.870 102 V CB 1.213 32.890 31.823 -0.242 0.000 0.984 102 V HN 0.737 nan 8.190 nan 0.000 0.451 103 Q N 1.780 121.535 119.800 -0.074 0.000 2.587 103 Q HA 0.437 4.776 4.340 -0.002 0.000 0.293 103 Q C -1.234 174.750 176.000 -0.026 0.000 1.083 103 Q CA -1.119 54.660 55.803 -0.041 0.000 0.792 103 Q CB 1.817 30.538 28.738 -0.029 0.000 1.484 103 Q HN 0.612 nan 8.270 nan 0.000 0.446 104 D N 1.082 121.476 120.400 -0.011 0.000 2.423 104 D HA 0.061 4.700 4.640 -0.002 0.000 0.238 104 D C -0.719 175.577 176.300 -0.007 0.000 1.142 104 D CA 0.072 54.068 54.000 -0.006 0.000 0.884 104 D CB 0.614 41.414 40.800 0.000 0.000 1.199 104 D HN 0.151 nan 8.370 nan 0.000 0.438 105 L N 3.170 124.390 121.223 -0.004 0.000 2.281 105 L HA 0.230 4.568 4.340 -0.002 0.000 0.285 105 L C -0.715 176.155 176.870 -0.000 0.000 1.074 105 L CA 0.019 54.857 54.840 -0.003 0.000 0.817 105 L CB 0.422 42.481 42.059 0.000 0.000 1.168 105 L HN 0.194 nan 8.230 nan 0.000 0.434 106 M N 4.004 123.602 119.600 -0.003 0.000 2.125 106 M HA 0.207 4.686 4.480 -0.002 0.000 0.321 106 M C 0.919 177.215 176.300 -0.006 0.000 0.983 106 M CA -0.430 54.867 55.300 -0.005 0.000 0.934 106 M CB 1.386 33.978 32.600 -0.013 0.000 1.542 106 M HN 0.712 nan 8.290 nan 0.000 0.424 107 E N 2.965 123.164 120.200 -0.001 0.000 2.086 107 E HA -0.165 4.184 4.350 -0.002 0.000 0.205 107 E C 0.531 177.126 176.600 -0.008 0.000 1.027 107 E CA 2.145 58.545 56.400 -0.001 0.000 0.830 107 E CB 0.374 30.078 29.700 0.007 0.000 0.751 107 E HN 0.724 nan 8.360 nan 0.000 0.456 108 T N -2.003 112.542 114.554 -0.015 0.000 2.618 108 T HA 0.456 4.804 4.350 -0.002 0.000 0.286 108 T C -1.998 172.678 174.700 -0.040 0.000 1.027 108 T CA -0.312 61.776 62.100 -0.021 0.000 1.063 108 T CB 1.027 69.882 68.868 -0.022 0.000 1.440 108 T HN 0.318 nan 8.240 nan 0.000 0.505 109 D N -0.274 120.101 120.400 -0.041 0.000 2.570 109 D HA 0.364 5.003 4.640 -0.002 0.000 0.244 109 D C 1.096 177.352 176.300 -0.073 0.000 1.178 109 D CA -0.844 53.118 54.000 -0.063 0.000 0.881 109 D CB 0.337 41.122 40.800 -0.025 0.000 1.453 109 D HN 0.416 nan 8.370 nan 0.000 0.447 110 L N 0.043 121.194 121.223 -0.119 0.000 2.081 110 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 110 L C 1.733 178.590 176.870 -0.022 0.000 1.080 110 L CA 1.536 56.303 54.840 -0.122 0.000 0.754 110 L CB -0.369 41.599 42.059 -0.153 0.000 0.893 110 L HN 0.563 nan 8.230 nan 0.000 0.433 111 Y N 1.203 121.453 120.300 -0.083 0.000 2.070 111 Y HA -0.334 4.215 4.550 -0.002 0.000 0.280 111 Y C 2.567 178.458 175.900 -0.014 0.000 1.148 111 Y CA 2.016 60.095 58.100 -0.035 0.000 1.125 111 Y CB -0.241 38.198 38.460 -0.035 0.000 0.975 111 Y HN 0.068 nan 8.280 nan 0.000 0.492 112 K N -0.210 120.124 120.400 -0.110 0.000 2.097 112 K HA -0.148 4.170 4.320 -0.002 0.000 0.205 112 K C 2.213 178.729 176.600 -0.139 0.000 1.050 112 K CA 1.247 57.437 56.287 -0.163 0.000 0.938 112 K CB -0.337 32.145 32.500 -0.030 0.000 0.718 112 K HN 0.342 nan 8.250 nan 0.000 0.442 113 L N 1.199 122.365 121.223 -0.095 0.000 2.017 113 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 113 L C 2.110 178.943 176.870 -0.061 0.000 1.073 113 L CA 1.516 56.318 54.840 -0.063 0.000 0.745 113 L CB -0.269 41.755 42.059 -0.058 0.000 0.894 113 L HN 0.281 nan 8.230 nan 0.000 0.432 114 L N -0.440 120.730 121.223 -0.088 0.000 2.265 114 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 114 L C 2.431 179.249 176.870 -0.086 0.000 1.117 114 L CA 0.996 55.792 54.840 -0.074 0.000 0.782 114 L CB -0.319 41.699 42.059 -0.067 0.000 0.914 114 L HN 0.258 nan 8.230 nan 0.000 0.441 115 K N -0.847 119.456 120.400 -0.162 0.000 2.365 115 K HA -0.091 4.228 4.320 -0.002 0.000 0.199 115 K C 1.799 178.367 176.600 -0.052 0.000 1.045 115 K CA 1.638 57.837 56.287 -0.146 0.000 0.962 115 K CB 0.143 32.493 32.500 -0.249 0.000 0.759 115 K HN 0.497 nan 8.250 nan 0.000 0.469 116 T N -3.664 110.872 114.554 -0.029 0.000 3.176 116 T HA 0.099 4.448 4.350 -0.002 0.000 0.259 116 T C 0.740 175.469 174.700 0.047 0.000 0.978 116 T CA -0.462 61.639 62.100 0.003 0.000 1.050 116 T CB 0.195 69.052 68.868 -0.018 0.000 1.136 116 T HN -0.186 nan 8.240 nan 0.000 0.465 117 Q N 0.953 120.783 119.800 0.051 0.000 2.256 117 Q HA 0.544 4.883 4.340 -0.002 0.000 0.232 117 Q C -1.354 174.772 176.000 0.211 0.000 0.965 117 Q CA -0.171 55.683 55.803 0.085 0.000 0.908 117 Q CB 0.673 29.426 28.738 0.024 0.000 1.209 117 Q HN 0.505 nan 8.270 nan 0.000 0.489 118 H N 0.496 119.550 119.070 -0.027 0.000 2.708 118 H HA 0.358 4.912 4.556 -0.002 0.000 0.320 118 H C -1.027 174.288 175.328 -0.021 0.000 0.991 118 H CA -0.607 55.434 56.048 -0.013 0.000 1.243 118 H CB 0.397 30.157 29.762 -0.003 0.000 1.446 118 H HN 0.308 nan 8.280 nan 0.000 0.502 119 L N 2.270 123.507 121.223 0.024 0.000 2.426 119 L HA 0.166 4.505 4.340 -0.002 0.000 0.271 119 L C 0.841 177.750 176.870 0.065 0.000 1.169 119 L CA 0.147 54.999 54.840 0.020 0.000 0.836 119 L CB 0.526 42.630 42.059 0.074 0.000 1.112 119 L HN 0.704 nan 8.230 nan 0.000 0.465 120 S N 1.981 117.762 115.700 0.135 0.000 2.652 120 S HA 0.180 4.648 4.470 -0.002 0.000 0.270 120 S C 1.031 175.702 174.600 0.118 0.000 1.243 120 S CA -0.420 57.872 58.200 0.153 0.000 0.999 120 S CB 0.564 63.898 63.200 0.223 0.000 0.973 120 S HN 0.688 nan 8.310 nan 0.000 0.544 121 N N 0.656 119.407 118.700 0.086 0.000 2.205 121 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 121 N C 0.440 175.992 175.510 0.070 0.000 1.015 121 N CA 1.578 54.685 53.050 0.094 0.000 0.862 121 N CB -0.304 38.243 38.487 0.099 0.000 0.986 121 N HN 0.656 nan 8.380 nan 0.000 0.429 122 D N -0.487 119.917 120.400 0.008 0.000 2.149 122 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 122 D C 1.529 177.736 176.300 -0.154 0.000 0.972 122 D CA 0.998 54.954 54.000 -0.073 0.000 0.835 122 D CB -0.531 40.183 40.800 -0.144 0.000 0.966 122 D HN 0.488 nan 8.370 nan 0.000 0.476 123 H N 0.165 119.138 119.070 -0.162 0.000 2.357 123 H HA 0.080 4.635 4.556 -0.002 0.000 0.301 123 H C 2.190 177.244 175.328 -0.455 0.000 1.082 123 H CA 0.732 56.532 56.048 -0.414 0.000 1.342 123 H CB 0.082 29.649 29.762 -0.325 0.000 1.389 123 H HN 0.051 nan 8.280 nan 0.000 0.511 124 I N -0.667 119.901 120.570 -0.003 0.000 2.252 124 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 124 I C 2.612 178.796 176.117 0.112 0.000 1.102 124 I CA 0.851 62.205 61.300 0.089 0.000 1.385 124 I CB -0.181 37.891 38.000 0.120 0.000 1.064 124 I HN 0.436 nan 8.210 nan 0.000 0.414 125 C N -0.035 119.309 119.300 0.072 0.000 2.440 125 C HA -0.223 4.235 4.460 -0.002 0.000 0.278 125 C C 2.871 177.819 174.990 -0.071 0.000 1.295 125 C CA 0.605 59.604 59.018 -0.032 0.000 1.738 125 C CB -0.889 26.734 27.740 -0.194 0.000 1.987 125 C HN 0.578 nan 8.230 nan 0.000 0.492 126 Y N 0.429 120.536 120.300 -0.321 0.000 2.220 126 Y HA 0.032 4.581 4.550 -0.002 0.000 0.291 126 Y C 1.975 177.801 175.900 -0.123 0.000 1.129 126 Y CA 1.566 59.373 58.100 -0.489 0.000 1.161 126 Y CB -0.805 37.381 38.460 -0.458 0.000 0.997 126 Y HN 0.319 nan 8.280 nan 0.000 0.522 127 F N -0.656 119.240 119.950 -0.089 0.000 2.146 127 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 127 F C 2.288 177.994 175.800 -0.157 0.000 1.096 127 F CA 0.971 58.875 58.000 -0.160 0.000 1.275 127 F CB -1.463 37.508 39.000 -0.048 0.000 1.008 127 F HN 0.153 nan 8.300 nan 0.000 0.480 128 L N -0.750 120.542 121.223 0.115 0.000 2.046 128 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 128 L C 2.398 179.262 176.870 -0.009 0.000 1.077 128 L CA 1.660 56.528 54.840 0.048 0.000 0.747 128 L CB -1.214 40.919 42.059 0.123 0.000 0.896 128 L HN 0.181 nan 8.230 nan 0.000 0.432 129 Y N 0.584 120.805 120.300 -0.132 0.000 2.081 129 Y HA -0.350 4.199 4.550 -0.002 0.000 0.280 129 Y C 2.572 178.384 175.900 -0.146 0.000 1.163 129 Y CA 2.412 60.419 58.100 -0.155 0.000 1.135 129 Y CB -0.565 37.695 38.460 -0.333 0.000 0.970 129 Y HN 0.396 nan 8.280 nan 0.000 0.498 130 Q N -0.261 119.303 119.800 -0.394 0.000 2.170 130 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 130 Q C 2.347 178.160 176.000 -0.311 0.000 0.976 130 Q CA 1.919 57.477 55.803 -0.408 0.000 0.858 130 Q CB -0.210 28.324 28.738 -0.339 0.000 0.907 130 Q HN 0.576 nan 8.270 nan 0.000 0.433 131 I N 0.420 120.845 120.570 -0.242 0.000 2.142 131 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 131 I C 2.135 178.109 176.117 -0.238 0.000 1.078 131 I CA 1.166 62.336 61.300 -0.215 0.000 1.343 131 I CB -0.217 37.679 38.000 -0.173 0.000 1.046 131 I HN 0.182 nan 8.210 nan 0.000 0.405 132 L N 0.094 121.179 121.223 -0.231 0.000 2.083 132 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 132 L C 2.764 179.487 176.870 -0.245 0.000 1.083 132 L CA 1.204 55.918 54.840 -0.210 0.000 0.752 132 L CB -0.544 41.431 42.059 -0.140 0.000 0.899 132 L HN 0.224 nan 8.230 nan 0.000 0.433 133 R N 0.172 120.458 120.500 -0.357 0.000 2.073 133 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 133 R C 2.260 178.399 176.300 -0.268 0.000 1.134 133 R CA 1.537 57.458 56.100 -0.297 0.000 0.952 133 R CB -0.458 29.573 30.300 -0.447 0.000 0.850 133 R HN 0.381 nan 8.270 nan 0.000 0.433 134 G N 0.941 109.537 108.800 -0.339 0.000 2.408 134 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 134 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 134 G C 1.292 175.965 174.900 -0.378 0.000 1.150 134 G CA 0.440 45.223 45.100 -0.527 0.000 0.776 134 G HN 0.293 nan 8.290 nan 0.000 0.542 135 L N 0.825 121.869 121.223 -0.297 0.000 2.141 135 L HA 0.123 4.462 4.340 -0.002 0.000 0.209 135 L C 2.653 179.319 176.870 -0.341 0.000 1.094 135 L CA 2.172 56.811 54.840 -0.336 0.000 0.763 135 L CB -0.355 41.482 42.059 -0.369 0.000 0.908 135 L HN 0.294 nan 8.230 nan 0.000 0.437 136 K N -1.776 118.494 120.400 -0.216 0.000 2.147 136 K HA -0.273 4.046 4.320 -0.002 0.000 0.205 136 K C 2.226 178.786 176.600 -0.066 0.000 1.049 136 K CA 1.723 57.951 56.287 -0.099 0.000 0.936 136 K CB -0.440 32.046 32.500 -0.024 0.000 0.722 136 K HN 0.440 nan 8.250 nan 0.000 0.446 137 Y N 1.256 121.397 120.300 -0.265 0.000 2.184 137 Y HA -0.117 4.432 4.550 -0.002 0.000 0.290 137 Y C 1.749 177.446 175.900 -0.338 0.000 1.129 137 Y CA 1.588 59.514 58.100 -0.290 0.000 1.144 137 Y CB -0.041 38.134 38.460 -0.476 0.000 0.995 137 Y HN -0.024 nan 8.280 nan 0.000 0.513 138 I N -0.325 120.106 120.570 -0.232 0.000 2.127 138 I HA -0.394 3.775 4.170 -0.002 0.000 0.241 138 I C 2.240 178.366 176.117 0.015 0.000 1.075 138 I CA 2.006 63.196 61.300 -0.184 0.000 1.334 138 I CB -0.718 37.331 38.000 0.082 0.000 1.040 138 I HN 0.327 nan 8.210 nan 0.000 0.405 139 H N -0.069 118.961 119.070 -0.066 0.000 2.456 139 H HA -0.120 4.434 4.556 -0.002 0.000 0.296 139 H C 2.482 177.776 175.328 -0.056 0.000 1.079 139 H CA 1.130 57.163 56.048 -0.027 0.000 1.322 139 H CB 0.088 29.847 29.762 -0.004 0.000 1.388 139 H HN 0.413 nan 8.280 nan 0.000 0.538 140 S N 0.416 116.111 115.700 -0.008 0.000 2.453 140 S HA 0.000 4.469 4.470 -0.002 0.000 0.231 140 S C 2.049 176.591 174.600 -0.095 0.000 1.005 140 S CA 0.535 58.693 58.200 -0.070 0.000 0.949 140 S CB 0.139 63.258 63.200 -0.134 0.000 0.774 140 S HN 0.389 nan 8.310 nan 0.000 0.510 141 A N 1.198 123.946 122.820 -0.121 0.000 2.275 141 A HA 0.349 4.668 4.320 -0.002 0.000 0.212 141 A C 0.967 178.603 177.584 0.087 0.000 1.201 141 A CA 0.121 52.149 52.037 -0.015 0.000 0.843 141 A CB -0.688 18.334 19.000 0.036 0.000 0.873 141 A HN 0.636 nan 8.150 nan 0.000 0.492 142 N N -1.158 117.579 118.700 0.061 0.000 2.869 142 N HA -0.132 4.606 4.740 -0.002 0.000 0.249 142 N C -0.764 174.797 175.510 0.085 0.000 1.104 142 N CA 0.663 53.751 53.050 0.064 0.000 0.760 142 N CB -0.946 37.580 38.487 0.066 0.000 1.108 142 N HN 0.203 nan 8.380 nan 0.000 0.555 143 V N 1.818 121.808 119.914 0.127 0.000 2.667 143 V HA 0.602 4.721 4.120 -0.002 0.000 0.308 143 V C 0.401 176.620 176.094 0.208 0.000 1.048 143 V CA -0.595 61.789 62.300 0.140 0.000 0.928 143 V CB 2.062 33.986 31.823 0.169 0.000 1.004 143 V HN 0.089 nan 8.190 nan 0.000 0.444 144 L N 3.149 124.472 121.223 0.167 0.000 2.341 144 L HA 0.526 4.865 4.340 -0.002 0.000 0.278 144 L C 1.185 178.173 176.870 0.196 0.000 1.005 144 L CA -0.669 54.294 54.840 0.205 0.000 0.818 144 L CB 1.373 43.509 42.059 0.129 0.000 1.259 144 L HN 0.698 nan 8.230 nan 0.000 0.418 145 H N 4.302 123.431 119.070 0.099 0.000 2.299 145 H HA -0.016 4.539 4.556 -0.002 0.000 0.302 145 H C 0.727 176.019 175.328 -0.060 0.000 1.078 145 H CA 1.900 57.887 56.048 -0.102 0.000 1.323 145 H CB 0.521 30.134 29.762 -0.248 0.000 1.381 145 H HN 0.664 nan 8.280 nan 0.000 0.498 146 R N -0.657 119.981 120.500 0.230 0.000 3.840 146 R HA -0.179 4.160 4.340 -0.002 0.000 0.464 146 R C -0.421 176.006 176.300 0.212 0.000 0.986 146 R CA 1.160 57.384 56.100 0.207 0.000 1.305 146 R CB -1.766 28.623 30.300 0.148 0.000 1.950 146 R HN 0.361 nan 8.270 nan 0.000 0.526 147 D N 0.257 120.842 120.400 0.308 0.000 2.914 147 D HA 0.250 4.889 4.640 -0.002 0.000 0.349 147 D C -0.514 175.811 176.300 0.042 0.000 1.540 147 D CA -0.190 53.914 54.000 0.175 0.000 0.778 147 D CB 0.364 41.206 40.800 0.070 0.000 1.213 147 D HN 0.095 nan 8.370 nan 0.000 0.451 148 L N 1.807 122.957 121.223 -0.122 0.000 2.455 148 L HA 0.293 4.632 4.340 -0.002 0.000 0.272 148 L C 0.583 177.221 176.870 -0.386 0.000 1.174 148 L CA 0.541 55.152 54.840 -0.380 0.000 0.869 148 L CB 0.370 42.202 42.059 -0.378 0.000 1.130 148 L HN 0.074 nan 8.230 nan 0.000 0.474 149 K N 1.974 122.083 120.400 -0.486 0.000 2.607 149 K HA 0.381 4.700 4.320 -0.002 0.000 0.287 149 K C -2.793 173.543 176.600 -0.441 0.000 0.996 149 K CA -1.607 54.208 56.287 -0.788 0.000 0.876 149 K CB 1.181 33.161 32.500 -0.866 0.000 1.496 149 K HN -0.084 nan 8.250 nan 0.000 0.415 150 P HA -0.286 nan 4.420 nan 0.000 0.217 150 P C 1.292 178.551 177.300 -0.069 0.000 1.151 150 P CA 2.116 65.147 63.100 -0.115 0.000 0.849 150 P CB 0.038 31.774 31.700 0.061 0.000 0.787 151 S N -2.190 113.454 115.700 -0.093 0.000 2.522 151 S HA -0.025 4.443 4.470 -0.002 0.000 0.227 151 S C 1.448 175.979 174.600 -0.116 0.000 0.986 151 S CA 0.676 58.825 58.200 -0.085 0.000 0.929 151 S CB -1.277 61.790 63.200 -0.222 0.000 0.769 151 S HN 0.214 nan 8.310 nan 0.000 0.529 152 N N 0.457 119.060 118.700 -0.161 0.000 2.270 152 N HA 0.335 5.073 4.740 -0.002 0.000 0.198 152 N C -0.964 174.456 175.510 -0.150 0.000 1.117 152 N CA -0.062 52.901 53.050 -0.145 0.000 0.845 152 N CB 0.260 38.640 38.487 -0.180 0.000 0.980 152 N HN 0.373 nan 8.380 nan 0.000 0.486 153 L N 2.074 123.204 121.223 -0.155 0.000 2.318 153 L HA 0.446 4.785 4.340 -0.002 0.000 0.277 153 L C -0.806 175.975 176.870 -0.149 0.000 1.008 153 L CA -0.594 54.145 54.840 -0.168 0.000 0.846 153 L CB 1.352 43.281 42.059 -0.216 0.000 1.220 153 L HN -0.083 nan 8.230 nan 0.000 0.423 154 L N 4.155 125.309 121.223 -0.115 0.000 2.350 154 L HA 0.510 4.848 4.340 -0.002 0.000 0.275 154 L C -0.463 176.335 176.870 -0.121 0.000 1.099 154 L CA -0.522 54.261 54.840 -0.095 0.000 0.808 154 L CB 1.113 43.142 42.059 -0.051 0.000 1.149 154 L HN 0.334 nan 8.230 nan 0.000 0.442 155 L N 2.754 123.910 121.223 -0.113 0.000 2.370 155 L HA 0.512 4.851 4.340 -0.002 0.000 0.266 155 L C -0.243 176.609 176.870 -0.031 0.000 1.002 155 L CA -0.514 54.264 54.840 -0.105 0.000 0.818 155 L CB 1.824 43.774 42.059 -0.183 0.000 1.325 155 L HN 0.740 nan 8.230 nan 0.000 0.418 156 N N -1.049 117.657 118.700 0.011 0.000 2.725 156 N HA 0.283 5.022 4.740 -0.002 0.000 0.312 156 N C 0.722 176.270 175.510 0.064 0.000 1.295 156 N CA 0.081 53.150 53.050 0.032 0.000 0.914 156 N CB 0.020 38.529 38.487 0.036 0.000 1.177 156 N HN 0.545 nan 8.380 nan 0.000 0.601 157 T N -4.805 109.787 114.554 0.064 0.000 3.072 157 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 157 T C 0.815 175.582 174.700 0.112 0.000 1.127 157 T CA 1.172 63.320 62.100 0.079 0.000 1.107 157 T CB -1.077 67.826 68.868 0.057 0.000 0.910 157 T HN 0.638 nan 8.240 nan 0.000 0.513 158 T N -0.589 114.038 114.554 0.121 0.000 3.163 158 T HA 0.293 4.642 4.350 -0.002 0.000 0.252 158 T C 0.909 175.751 174.700 0.236 0.000 1.056 158 T CA -0.107 62.081 62.100 0.145 0.000 0.947 158 T CB -1.008 67.930 68.868 0.116 0.000 1.016 158 T HN 0.530 nan 8.240 nan 0.000 0.554 159 C N 2.171 121.640 119.300 0.281 0.000 4.456 159 C HA -0.120 4.339 4.460 -0.002 0.000 0.288 159 C C -0.047 175.193 174.990 0.417 0.000 1.374 159 C CA -0.351 58.951 59.018 0.474 0.000 1.956 159 C CB -2.440 25.661 27.740 0.603 0.000 1.255 159 C HN 0.588 nan 8.230 nan 0.000 0.788 160 D N 0.580 121.108 120.400 0.215 0.000 2.312 160 D HA 0.507 5.146 4.640 -0.002 0.000 0.252 160 D C 0.003 176.305 176.300 0.004 0.000 1.150 160 D CA 0.219 54.281 54.000 0.104 0.000 0.870 160 D CB 0.939 41.788 40.800 0.081 0.000 1.153 160 D HN 0.576 nan 8.370 nan 0.000 0.457 161 L N 2.280 123.460 121.223 -0.072 0.000 2.317 161 L HA 0.442 4.781 4.340 -0.002 0.000 0.281 161 L C -0.580 176.231 176.870 -0.099 0.000 1.024 161 L CA -0.545 54.214 54.840 -0.136 0.000 0.810 161 L CB 0.902 42.833 42.059 -0.213 0.000 1.240 161 L HN 0.121 nan 8.230 nan 0.000 0.427 162 K N 5.490 125.838 120.400 -0.088 0.000 2.507 162 K HA 0.489 4.808 4.320 -0.002 0.000 0.251 162 K C -1.244 175.334 176.600 -0.037 0.000 0.943 162 K CA -0.561 55.701 56.287 -0.042 0.000 0.794 162 K CB 2.286 34.779 32.500 -0.012 0.000 1.188 162 K HN 0.498 nan 8.250 nan 0.000 0.428 163 I N 3.219 123.788 120.570 -0.002 0.000 2.474 163 I HA 0.172 4.341 4.170 -0.002 0.000 0.287 163 I C 0.481 176.714 176.117 0.192 0.000 1.048 163 I CA -0.281 61.031 61.300 0.020 0.000 1.383 163 I CB 0.477 38.489 38.000 0.019 0.000 1.412 163 I HN 0.718 nan 8.210 nan 0.000 0.531 164 C N 2.723 122.116 119.300 0.154 0.000 3.259 164 C HA 0.679 5.137 4.460 -0.002 0.000 0.328 164 C C -0.555 174.561 174.990 0.210 0.000 1.425 164 C CA -0.772 58.397 59.018 0.252 0.000 1.465 164 C CB 1.639 29.444 27.740 0.109 0.000 1.890 164 C HN 0.915 nan 8.230 nan 0.000 0.450 165 D N -0.258 120.261 120.400 0.198 0.000 3.585 165 D HA -0.142 4.497 4.640 -0.002 0.000 0.251 165 D C -0.771 175.383 176.300 -0.243 0.000 1.065 165 D CA 0.440 54.459 54.000 0.031 0.000 1.048 165 D CB -1.189 39.599 40.800 -0.020 0.000 0.952 165 D HN 0.612 nan 8.370 nan 0.000 0.421 166 F N 0.120 119.942 119.950 -0.215 0.000 2.750 166 F HA 0.396 4.922 4.527 -0.002 0.000 0.297 166 F C 2.136 177.801 175.800 -0.225 0.000 1.138 166 F CA 0.152 57.954 58.000 -0.330 0.000 1.346 166 F CB 0.714 39.575 39.000 -0.232 0.000 0.965 166 F HN 0.328 nan 8.300 nan 0.000 0.514 167 G N -0.279 108.466 108.800 -0.092 0.000 2.534 167 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.217 167 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.217 167 G C 1.357 176.206 174.900 -0.085 0.000 1.128 167 G CA 0.513 45.569 45.100 -0.074 0.000 0.784 167 G HN 0.413 nan 8.290 nan 0.000 0.542 168 L N 0.243 121.382 121.223 -0.140 0.000 2.766 168 L HA 0.401 4.740 4.340 -0.002 0.000 0.242 168 L C 1.539 178.361 176.870 -0.081 0.000 1.136 168 L CA -0.504 54.270 54.840 -0.110 0.000 0.933 168 L CB 0.314 42.298 42.059 -0.125 0.000 1.241 168 L HN 0.177 nan 8.230 nan 0.000 0.522 169 A N 1.161 123.919 122.820 -0.103 0.000 2.507 169 A HA 0.418 4.737 4.320 -0.002 0.000 0.235 169 A C 0.238 177.869 177.584 0.078 0.000 1.070 169 A CA 0.539 52.559 52.037 -0.027 0.000 0.768 169 A CB 0.292 19.318 19.000 0.043 0.000 1.011 169 A HN 0.369 nan 8.150 nan 0.000 0.502 170 R N 0.047 120.599 120.500 0.088 0.000 2.734 170 R HA 0.476 4.815 4.340 -0.002 0.000 0.271 170 R C -1.606 174.747 176.300 0.087 0.000 1.021 170 R CA -0.933 55.239 56.100 0.120 0.000 0.893 170 R CB 1.894 32.196 30.300 0.004 0.000 1.244 170 R HN 0.501 nan 8.270 nan 0.000 0.464 171 V N 1.711 121.701 119.914 0.126 0.000 2.649 171 V HA 0.273 4.392 4.120 -0.002 0.000 0.292 171 V C 0.477 176.581 176.094 0.018 0.000 1.055 171 V CA -0.303 62.053 62.300 0.093 0.000 1.023 171 V CB 1.441 33.363 31.823 0.165 0.000 0.992 171 V HN 0.912 nan 8.190 nan 0.000 0.480 172 A N 3.426 126.262 122.820 0.026 0.000 2.540 172 A HA 0.318 4.637 4.320 -0.002 0.000 0.239 172 A C 0.188 177.783 177.584 0.018 0.000 1.061 172 A CA 0.248 52.295 52.037 0.016 0.000 0.758 172 A CB -0.085 18.917 19.000 0.002 0.000 0.991 172 A HN 0.842 nan 8.150 nan 0.000 0.502 173 D N 2.596 123.031 120.400 0.057 0.000 2.586 173 D HA 0.325 4.964 4.640 -0.002 0.000 0.254 173 D C -2.237 174.152 176.300 0.149 0.000 1.248 173 D CA -1.245 52.804 54.000 0.081 0.000 0.843 173 D CB 1.074 41.930 40.800 0.092 0.000 1.332 173 D HN 0.123 nan 8.370 nan 0.000 0.523 174 P HA -0.071 nan 4.420 nan 0.000 0.215 174 P C 0.808 178.113 177.300 0.008 0.000 1.153 174 P CA 0.873 64.007 63.100 0.057 0.000 0.853 174 P CB 0.416 32.136 31.700 0.034 0.000 0.788 175 D N -1.734 118.585 120.400 -0.135 0.000 2.309 175 D HA -0.142 4.497 4.640 -0.002 0.000 0.212 175 D C 0.618 176.780 176.300 -0.229 0.000 0.968 175 D CA 1.225 55.074 54.000 -0.251 0.000 0.882 175 D CB -0.701 39.833 40.800 -0.443 0.000 0.918 175 D HN 0.498 nan 8.370 nan 0.000 0.503 176 H N -1.316 117.864 119.070 0.183 0.000 2.549 176 H HA 0.165 4.720 4.556 -0.002 0.000 0.253 176 H C 0.439 175.861 175.328 0.155 0.000 1.170 176 H CA -0.281 55.888 56.048 0.201 0.000 0.943 176 H CB 0.736 30.652 29.762 0.258 0.000 1.849 176 H HN -0.136 nan 8.280 nan 0.000 0.603 177 D N -0.011 120.482 120.400 0.154 0.000 2.240 177 D HA -0.084 4.555 4.640 -0.002 0.000 0.206 177 D C 0.779 177.040 176.300 -0.064 0.000 0.963 177 D CA 0.355 54.327 54.000 -0.048 0.000 0.863 177 D CB 0.335 41.159 40.800 0.040 0.000 0.973 177 D HN 0.425 nan 8.370 nan 0.000 0.501 178 H N -0.654 118.400 119.070 -0.025 0.000 2.790 178 H HA 0.426 4.980 4.556 -0.002 0.000 0.358 178 H C -0.191 175.124 175.328 -0.021 0.000 1.103 178 H CA 0.786 56.822 56.048 -0.019 0.000 1.426 178 H CB 0.728 30.501 29.762 0.018 0.000 1.424 178 H HN -0.089 nan 8.280 nan 0.000 0.599 179 T N 1.967 116.002 114.554 -0.866 0.000 2.661 179 T HA 0.464 4.812 4.350 -0.002 0.000 0.305 179 T C 0.214 174.577 174.700 -0.562 0.000 1.441 179 T CA -0.168 61.625 62.100 -0.511 0.000 0.999 179 T CB 0.221 68.943 68.868 -0.243 0.000 1.650 179 T HN 0.883 nan 8.240 nan 0.000 0.489 180 G N 0.396 109.073 108.800 -0.205 0.000 2.583 180 G HA2 0.436 4.395 3.960 -0.002 0.000 0.275 180 G HA3 0.436 4.395 3.960 -0.002 0.000 0.275 180 G C -0.762 174.160 174.900 0.037 0.000 1.342 180 G CA -0.330 44.739 45.100 -0.051 0.000 1.030 180 G HN 0.543 nan 8.290 nan 0.000 0.520 181 F N -0.381 119.539 119.950 -0.050 0.000 2.396 181 F HA 0.480 5.006 4.527 -0.002 0.000 0.343 181 F C 0.932 176.719 175.800 -0.023 0.000 1.104 181 F CA -1.184 56.801 58.000 -0.025 0.000 1.161 181 F CB 0.385 39.382 39.000 -0.006 0.000 1.146 181 F HN 0.361 nan 8.300 nan 0.000 0.522 182 L N 3.863 124.796 121.223 -0.482 0.000 3.608 182 L HA -0.235 4.104 4.340 -0.002 0.000 0.422 182 L C -0.163 176.512 176.870 -0.325 0.000 1.260 182 L CA 0.314 54.879 54.840 -0.458 0.000 0.889 182 L CB -2.381 39.172 42.059 -0.843 0.000 1.821 182 L HN 0.711 nan 8.230 nan 0.000 0.884 183 T N 0.304 114.811 114.554 -0.078 0.000 2.851 183 T HA 0.320 4.669 4.350 -0.002 0.000 0.298 183 T C 0.547 175.243 174.700 -0.007 0.000 0.977 183 T CA -0.305 61.757 62.100 -0.065 0.000 1.126 183 T CB 1.267 70.122 68.868 -0.021 0.000 0.916 183 T HN 0.436 nan 8.240 nan 0.000 0.529 184 E N 2.548 122.699 120.200 -0.083 0.000 2.481 184 E HA 0.054 4.403 4.350 -0.002 0.000 0.263 184 E C -1.027 175.689 176.600 0.193 0.000 0.992 184 E CA -0.050 56.341 56.400 -0.015 0.000 0.938 184 E CB 0.290 29.959 29.700 -0.051 0.000 0.933 184 E HN 0.604 nan 8.360 nan 0.000 0.453 185 Y N 2.380 122.736 120.300 0.093 0.000 2.553 185 Y HA 0.333 4.882 4.550 -0.002 0.000 0.347 185 Y C 0.352 176.291 175.900 0.066 0.000 1.019 185 Y CA -0.620 57.532 58.100 0.085 0.000 1.032 185 Y CB 1.970 40.496 38.460 0.110 0.000 1.284 185 Y HN 0.417 nan 8.280 nan 0.000 0.466 186 V N 0.375 120.031 119.914 -0.430 0.000 3.431 186 V HA 0.521 4.640 4.120 -0.002 0.000 0.253 186 V C 0.966 176.947 176.094 -0.188 0.000 1.184 186 V CA 0.457 62.611 62.300 -0.242 0.000 1.104 186 V CB -0.756 30.930 31.823 -0.229 0.000 0.799 186 V HN 0.755 nan 8.190 nan 0.000 0.462 187 A N 1.267 123.905 122.820 -0.304 0.000 2.429 187 A HA 0.399 4.718 4.320 -0.002 0.000 0.242 187 A C 0.733 178.411 177.584 0.157 0.000 1.088 187 A CA 0.556 52.609 52.037 0.027 0.000 0.784 187 A CB -0.476 18.705 19.000 0.302 0.000 1.038 187 A HN 0.465 nan 8.150 nan 0.000 0.501 188 T N 1.908 116.547 114.554 0.142 0.000 2.793 188 T HA 0.060 4.409 4.350 -0.002 0.000 0.289 188 T C 1.608 176.421 174.700 0.189 0.000 0.956 188 T CA 0.209 62.385 62.100 0.126 0.000 1.177 188 T CB 0.180 69.143 68.868 0.158 0.000 0.897 188 T HN 0.703 nan 8.240 nan 0.000 0.533 189 R N 2.558 123.113 120.500 0.091 0.000 2.136 189 R HA -0.189 4.150 4.340 -0.002 0.000 0.242 189 R C 1.595 178.023 176.300 0.212 0.000 1.131 189 R CA 2.158 58.332 56.100 0.123 0.000 0.937 189 R CB -0.191 30.167 30.300 0.096 0.000 0.863 189 R HN 0.697 nan 8.270 nan 0.000 0.435 190 W N -0.476 120.774 121.300 -0.084 0.000 2.341 190 W HA -0.174 4.485 4.660 -0.002 0.000 0.283 190 W C 1.342 177.589 176.519 -0.453 0.000 1.215 190 W CA 0.768 57.923 57.345 -0.317 0.000 1.211 190 W CB -0.754 28.378 29.460 -0.546 0.000 1.131 190 W HN 0.305 nan 8.180 nan 0.000 0.552 191 Y N -0.975 119.558 120.300 0.389 0.000 2.555 191 Y HA 0.291 4.840 4.550 -0.002 0.000 0.259 191 Y C 1.092 177.213 175.900 0.368 0.000 1.179 191 Y CA -0.721 57.597 58.100 0.365 0.000 1.230 191 Y CB -0.412 38.191 38.460 0.238 0.000 1.146 191 Y HN -0.376 nan 8.280 nan 0.000 0.526 192 R N 1.580 122.248 120.500 0.281 0.000 2.389 192 R HA 0.467 4.806 4.340 -0.002 0.000 0.295 192 R C 0.355 176.504 176.300 -0.252 0.000 1.075 192 R CA -0.242 55.877 56.100 0.031 0.000 1.005 192 R CB 0.650 30.898 30.300 -0.088 0.000 0.987 192 R HN 0.244 nan 8.270 nan 0.000 0.452 193 A N 5.863 128.384 122.820 -0.498 0.000 2.466 193 A HA 0.141 4.459 4.320 -0.002 0.000 0.238 193 A C -1.325 175.679 177.584 -0.967 0.000 1.074 193 A CA -1.157 50.208 52.037 -1.121 0.000 0.774 193 A CB 0.049 18.643 19.000 -0.676 0.000 1.015 193 A HN 0.575 nan 8.150 nan 0.000 0.498 194 P HA -0.219 nan 4.420 nan 0.000 0.216 194 P C 1.000 177.939 177.300 -0.602 0.000 1.150 194 P CA 1.649 64.269 63.100 -0.799 0.000 0.837 194 P CB -0.009 31.141 31.700 -0.916 0.000 0.786 195 E N 0.133 119.951 120.200 -0.637 0.000 2.409 195 E HA -0.113 4.236 4.350 -0.002 0.000 0.198 195 E C 1.975 178.370 176.600 -0.342 0.000 1.024 195 E CA 0.599 56.742 56.400 -0.430 0.000 0.861 195 E CB -1.045 28.419 29.700 -0.394 0.000 0.788 195 E HN 0.278 nan 8.360 nan 0.000 0.521 196 I N 0.625 120.931 120.570 -0.440 0.000 2.252 196 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 196 I C 2.089 178.011 176.117 -0.325 0.000 1.102 196 I CA 1.049 62.069 61.300 -0.465 0.000 1.385 196 I CB -0.085 37.460 38.000 -0.759 0.000 1.064 196 I HN 0.015 nan 8.210 nan 0.000 0.414 197 M N -0.665 118.720 119.600 -0.358 0.000 2.619 197 M HA 0.010 4.489 4.480 -0.002 0.000 0.251 197 M C 1.510 177.815 176.300 0.008 0.000 1.106 197 M CA 1.318 56.446 55.300 -0.287 0.000 1.086 197 M CB -0.181 32.120 32.600 -0.498 0.000 1.465 197 M HN 0.139 nan 8.290 nan 0.000 0.506 198 L N -1.109 120.129 121.223 0.024 0.000 2.541 198 L HA 0.216 4.555 4.340 -0.002 0.000 0.187 198 L C 0.825 177.768 176.870 0.121 0.000 1.098 198 L CA 0.768 55.729 54.840 0.202 0.000 0.846 198 L CB -0.001 42.130 42.059 0.119 0.000 1.151 198 L HN 0.495 nan 8.230 nan 0.000 0.492 199 N N -2.028 116.658 118.700 -0.023 0.000 2.297 199 N HA 0.039 4.778 4.740 -0.002 0.000 0.244 199 N C -0.489 174.917 175.510 -0.173 0.000 1.412 199 N CA -0.195 52.781 53.050 -0.124 0.000 0.837 199 N CB 0.651 39.177 38.487 0.065 0.000 1.336 199 N HN -0.023 nan 8.380 nan 0.000 0.508 200 S N 0.064 115.660 115.700 -0.174 0.000 2.536 200 S HA 0.415 4.884 4.470 -0.002 0.000 0.298 200 S C 0.315 174.787 174.600 -0.213 0.000 1.083 200 S CA -0.576 57.514 58.200 -0.183 0.000 0.995 200 S CB 1.909 64.993 63.200 -0.193 0.000 1.058 200 S HN 0.297 nan 8.310 nan 0.000 0.488 201 K N 1.698 121.932 120.400 -0.277 0.000 2.361 201 K HA 0.262 4.581 4.320 -0.002 0.000 0.194 201 K C 0.802 177.295 176.600 -0.179 0.000 1.032 201 K CA 0.562 56.632 56.287 -0.362 0.000 1.048 201 K CB 0.326 32.304 32.500 -0.868 0.000 0.842 201 K HN 0.996 nan 8.250 nan 0.000 0.526 202 G N 1.380 110.124 108.800 -0.094 0.000 2.248 202 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.252 202 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.252 202 G C -0.267 174.881 174.900 0.413 0.000 1.085 202 G CA -0.332 44.858 45.100 0.150 0.000 0.845 202 G HN 0.221 nan 8.290 nan 0.000 0.494 203 Y N 0.957 121.303 120.300 0.077 0.000 2.708 203 Y HA 0.377 4.926 4.550 -0.002 0.000 0.287 203 Y C 1.406 177.325 175.900 0.032 0.000 1.145 203 Y CA -0.291 57.852 58.100 0.071 0.000 1.249 203 Y CB -0.238 38.273 38.460 0.085 0.000 1.152 203 Y HN 0.519 nan 8.280 nan 0.000 0.532 204 T N -4.225 110.428 114.554 0.163 0.000 2.893 204 T HA 0.374 4.723 4.350 -0.002 0.000 0.293 204 T C 0.833 175.531 174.700 -0.004 0.000 1.027 204 T CA -0.963 61.170 62.100 0.055 0.000 0.988 204 T CB 2.557 71.440 68.868 0.026 0.000 1.043 204 T HN -0.038 nan 8.240 nan 0.000 0.461 205 K N 1.033 121.368 120.400 -0.108 0.000 2.211 205 K HA -0.115 4.204 4.320 -0.002 0.000 0.204 205 K C 2.385 178.968 176.600 -0.029 0.000 1.047 205 K CA 1.568 57.688 56.287 -0.279 0.000 0.935 205 K CB -0.201 31.989 32.500 -0.518 0.000 0.728 205 K HN 0.775 nan 8.250 nan 0.000 0.452 206 S N 0.595 116.303 115.700 0.014 0.000 2.507 206 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 206 S C 1.821 176.485 174.600 0.107 0.000 0.988 206 S CA 0.678 58.919 58.200 0.069 0.000 0.944 206 S CB -0.268 62.945 63.200 0.022 0.000 0.762 206 S HN 0.128 nan 8.310 nan 0.000 0.526 207 I N 2.415 123.037 120.570 0.086 0.000 2.315 207 I HA -0.100 4.069 4.170 -0.002 0.000 0.248 207 I C 1.863 178.101 176.117 0.201 0.000 1.117 207 I CA 1.276 62.640 61.300 0.107 0.000 1.404 207 I CB -0.176 37.877 38.000 0.088 0.000 1.071 207 I HN 0.167 nan 8.210 nan 0.000 0.419 208 D N 0.111 120.643 120.400 0.220 0.000 2.183 208 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 208 D C 2.269 178.677 176.300 0.180 0.000 0.969 208 D CA 0.959 55.094 54.000 0.226 0.000 0.842 208 D CB 0.005 41.004 40.800 0.332 0.000 0.957 208 D HN 0.179 nan 8.370 nan 0.000 0.484 209 I N 0.557 121.248 120.570 0.201 0.000 2.226 209 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 209 I C 2.377 178.572 176.117 0.130 0.000 1.100 209 I CA 0.751 62.132 61.300 0.135 0.000 1.374 209 I CB -1.040 37.043 38.000 0.138 0.000 1.057 209 I HN 0.287 nan 8.210 nan 0.000 0.413 210 W N 2.105 123.432 121.300 0.045 0.000 2.338 210 W HA -0.226 4.432 4.660 -0.002 0.000 0.304 210 W C 2.508 179.085 176.519 0.097 0.000 1.212 210 W CA 1.832 59.212 57.345 0.060 0.000 1.264 210 W CB -0.294 29.188 29.460 0.037 0.000 1.142 210 W HN 0.097 nan 8.180 nan 0.000 0.512 211 S N 0.841 116.718 115.700 0.294 0.000 2.356 211 S HA -0.191 4.277 4.470 -0.002 0.000 0.223 211 S C 1.827 176.464 174.600 0.061 0.000 1.032 211 S CA 1.781 60.129 58.200 0.247 0.000 1.005 211 S CB -0.791 62.537 63.200 0.214 0.000 0.867 211 S HN 0.129 nan 8.310 nan 0.000 0.449 212 V N 1.753 121.660 119.914 -0.012 0.000 2.490 212 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 212 V C 2.557 178.569 176.094 -0.136 0.000 1.061 212 V CA 1.744 63.993 62.300 -0.085 0.000 1.064 212 V CB -1.499 30.268 31.823 -0.093 0.000 0.670 212 V HN 0.587 nan 8.190 nan 0.000 0.461 213 G N -1.093 107.591 108.800 -0.193 0.000 2.418 213 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 213 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 213 G C 1.728 176.428 174.900 -0.333 0.000 1.158 213 G CA 1.270 46.174 45.100 -0.326 0.000 0.771 213 G HN 0.534 nan 8.290 nan 0.000 0.545 214 C N 0.331 119.479 119.300 -0.253 0.000 2.425 214 C HA 0.043 4.502 4.460 -0.002 0.000 0.277 214 C C 2.839 177.825 174.990 -0.008 0.000 1.280 214 C CA 0.421 59.374 59.018 -0.108 0.000 1.744 214 C CB -0.957 26.873 27.740 0.149 0.000 1.989 214 C HN 0.474 nan 8.230 nan 0.000 0.491 215 I N 0.162 120.745 120.570 0.021 0.000 2.226 215 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 215 I C 2.588 178.646 176.117 -0.099 0.000 1.100 215 I CA 1.312 62.604 61.300 -0.014 0.000 1.374 215 I CB -0.495 37.458 38.000 -0.080 0.000 1.057 215 I HN 0.353 nan 8.210 nan 0.000 0.413 216 L N 0.705 121.825 121.223 -0.171 0.000 1.989 216 L HA -0.280 4.058 4.340 -0.002 0.000 0.211 216 L C 2.795 179.459 176.870 -0.342 0.000 1.071 216 L CA 2.000 56.697 54.840 -0.238 0.000 0.749 216 L CB -0.437 41.439 42.059 -0.305 0.000 0.890 216 L HN 0.282 nan 8.230 nan 0.000 0.431 217 A N -0.590 121.985 122.820 -0.408 0.000 1.908 217 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 217 A C 2.133 179.511 177.584 -0.342 0.000 1.181 217 A CA 1.973 53.694 52.037 -0.528 0.000 0.627 217 A CB -0.609 18.166 19.000 -0.376 0.000 0.818 217 A HN 0.585 nan 8.150 nan 0.000 0.445 218 E N -0.848 119.247 120.200 -0.176 0.000 2.153 218 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 218 E C 2.032 178.572 176.600 -0.100 0.000 0.988 218 E CA 1.147 57.501 56.400 -0.078 0.000 0.811 218 E CB -0.165 29.557 29.700 0.036 0.000 0.746 218 E HN 0.646 nan 8.360 nan 0.000 0.466 219 M N -0.036 119.489 119.600 -0.125 0.000 2.200 219 M HA -0.114 4.365 4.480 -0.002 0.000 0.265 219 M C 2.105 178.313 176.300 -0.153 0.000 1.066 219 M CA 0.992 56.234 55.300 -0.096 0.000 1.127 219 M CB -0.004 32.568 32.600 -0.047 0.000 1.379 219 M HN 0.227 nan 8.290 nan 0.000 0.420 220 L N -0.556 120.505 121.223 -0.270 0.000 2.291 220 L HA -0.119 4.220 4.340 -0.002 0.000 0.214 220 L C 2.109 178.858 176.870 -0.202 0.000 1.120 220 L CA 1.150 55.794 54.840 -0.327 0.000 0.799 220 L CB -0.229 41.403 42.059 -0.712 0.000 0.925 220 L HN 0.379 nan 8.230 nan 0.000 0.446 221 S N -3.658 111.957 115.700 -0.143 0.000 2.679 221 S HA 0.126 4.595 4.470 -0.002 0.000 0.258 221 S C 0.672 175.222 174.600 -0.082 0.000 1.068 221 S CA 0.051 58.243 58.200 -0.014 0.000 1.115 221 S CB 0.313 63.638 63.200 0.208 0.000 1.078 221 S HN 0.369 nan 8.310 nan 0.000 0.603 222 N N 0.606 119.238 118.700 -0.113 0.000 2.878 222 N HA -0.140 4.599 4.740 -0.002 0.000 0.247 222 N C -0.531 174.961 175.510 -0.029 0.000 1.021 222 N CA 1.004 53.994 53.050 -0.099 0.000 0.873 222 N CB -0.900 37.481 38.487 -0.176 0.000 1.128 222 N HN 0.528 nan 8.380 nan 0.000 0.571 223 R N 0.024 120.515 120.500 -0.015 0.000 2.628 223 R HA 0.417 4.756 4.340 -0.002 0.000 0.288 223 R C -2.694 173.579 176.300 -0.045 0.000 0.980 223 R CA -1.791 54.301 56.100 -0.013 0.000 0.891 223 R CB 1.773 32.065 30.300 -0.013 0.000 1.188 223 R HN -0.103 nan 8.270 nan 0.000 0.450 224 P HA 0.005 nan 4.420 nan 0.000 0.267 224 P C 0.363 177.478 177.300 -0.309 0.000 1.209 224 P CA 0.200 63.178 63.100 -0.204 0.000 0.763 224 P CB 0.777 32.210 31.700 -0.446 0.000 0.816 225 I N 2.175 122.542 120.570 -0.339 0.000 2.500 225 I HA -0.062 4.107 4.170 -0.002 0.000 0.252 225 I C -0.076 175.694 176.117 -0.578 0.000 1.142 225 I CA 1.009 62.024 61.300 -0.474 0.000 1.451 225 I CB 0.168 37.800 38.000 -0.614 0.000 1.093 225 I HN 0.071 nan 8.210 nan 0.000 0.430 226 F N 2.342 122.163 119.950 -0.215 0.000 2.660 226 F HA 0.391 4.916 4.527 -0.002 0.000 0.352 226 F C -2.390 172.995 175.800 -0.693 0.000 1.257 226 F CA -3.006 54.846 58.000 -0.247 0.000 1.200 226 F CB 0.303 39.298 39.000 -0.009 0.000 1.473 226 F HN -0.058 nan 8.300 nan 0.000 0.561 227 P HA 0.197 nan 4.420 nan 0.000 0.214 227 P C 0.614 177.363 177.300 -0.919 0.000 1.849 227 P CA 0.047 62.251 63.100 -1.493 0.000 1.022 227 P CB 0.530 31.379 31.700 -1.418 0.000 1.912 228 G N 2.028 110.481 108.800 -0.579 0.000 2.380 228 G HA2 0.014 3.972 3.960 -0.002 0.000 0.242 228 G HA3 0.014 3.972 3.960 -0.002 0.000 0.242 228 G C 0.631 175.530 174.900 -0.003 0.000 1.298 228 G CA -0.417 44.510 45.100 -0.288 0.000 0.878 228 G HN 0.224 nan 8.290 nan 0.000 0.542 229 K N 0.780 121.125 120.400 -0.092 0.000 2.459 229 K HA 0.126 4.445 4.320 -0.002 0.000 0.193 229 K C 0.778 177.457 176.600 0.131 0.000 1.030 229 K CA 0.687 57.016 56.287 0.070 0.000 1.026 229 K CB 0.038 32.611 32.500 0.122 0.000 0.809 229 K HN 0.814 nan 8.250 nan 0.000 0.504 230 H N -4.300 114.861 119.070 0.153 0.000 2.967 230 H HA 0.039 4.593 4.556 -0.002 0.000 0.318 230 H C -0.072 175.350 175.328 0.158 0.000 1.375 230 H CA -0.991 55.144 56.048 0.146 0.000 1.132 230 H CB -0.020 29.815 29.762 0.122 0.000 1.848 230 H HN -0.139 nan 8.280 nan 0.000 0.524 231 Y N 0.918 121.318 120.300 0.166 0.000 2.038 231 Y HA -0.324 4.225 4.550 -0.002 0.000 0.266 231 Y C 2.334 178.254 175.900 0.032 0.000 1.220 231 Y CA 2.814 60.952 58.100 0.062 0.000 1.107 231 Y CB -0.214 38.251 38.460 0.008 0.000 0.932 231 Y HN 0.583 nan 8.280 nan 0.000 0.500 232 L N -0.662 120.719 121.223 0.263 0.000 2.270 232 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 232 L C 1.938 178.881 176.870 0.121 0.000 1.104 232 L CA 1.373 56.298 54.840 0.143 0.000 0.804 232 L CB -0.452 41.705 42.059 0.164 0.000 0.937 232 L HN 0.288 nan 8.230 nan 0.000 0.450 233 D N -0.314 120.133 120.400 0.078 0.000 2.178 233 D HA -0.271 4.367 4.640 -0.002 0.000 0.201 233 D C 2.067 178.412 176.300 0.074 0.000 0.980 233 D CA 1.083 55.054 54.000 -0.049 0.000 0.842 233 D CB 0.259 40.685 40.800 -0.624 0.000 0.948 233 D HN 0.097 nan 8.370 nan 0.000 0.472 234 Q N -0.123 119.671 119.800 -0.010 0.000 2.061 234 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 234 Q C 2.038 178.038 176.000 0.001 0.000 0.984 234 Q CA 1.323 57.115 55.803 -0.018 0.000 0.846 234 Q CB -0.760 27.934 28.738 -0.072 0.000 0.902 234 Q HN 0.410 nan 8.270 nan 0.000 0.421 235 L N 0.478 121.681 121.223 -0.033 0.000 2.131 235 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 235 L C 1.182 178.084 176.870 0.054 0.000 1.092 235 L CA 1.997 56.829 54.840 -0.014 0.000 0.759 235 L CB -0.795 41.276 42.059 0.020 0.000 0.903 235 L HN 0.227 nan 8.230 nan 0.000 0.435 236 N N -1.722 117.035 118.700 0.094 0.000 2.457 236 N HA -0.093 4.646 4.740 -0.002 0.000 0.180 236 N C 1.494 177.014 175.510 0.017 0.000 1.050 236 N CA 0.725 53.815 53.050 0.067 0.000 0.906 236 N CB -0.135 38.402 38.487 0.083 0.000 0.968 236 N HN 0.503 nan 8.380 nan 0.000 0.445 237 H N -0.421 118.642 119.070 -0.011 0.000 2.403 237 H HA 0.212 4.767 4.556 -0.002 0.000 0.298 237 H C 1.689 177.032 175.328 0.024 0.000 1.059 237 H CA 0.931 57.007 56.048 0.046 0.000 1.363 237 H CB 0.222 30.041 29.762 0.094 0.000 1.410 237 H HN 0.143 nan 8.280 nan 0.000 0.528 238 I N -0.050 120.459 120.570 -0.102 0.000 2.233 238 I HA -0.227 3.941 4.170 -0.002 0.000 0.243 238 I C 1.710 177.774 176.117 -0.088 0.000 1.093 238 I CA 1.021 62.061 61.300 -0.434 0.000 1.380 238 I CB -0.182 37.579 38.000 -0.399 0.000 1.067 238 I HN 0.201 nan 8.210 nan 0.000 0.413 239 L N 0.529 121.730 121.223 -0.037 0.000 2.191 239 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 239 L C 2.580 179.406 176.870 -0.073 0.000 1.103 239 L CA 1.198 56.005 54.840 -0.055 0.000 0.769 239 L CB -1.041 40.981 42.059 -0.062 0.000 0.908 239 L HN 0.334 nan 8.230 nan 0.000 0.438 240 G N 0.110 108.880 108.800 -0.050 0.000 2.422 240 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 240 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 240 G C 1.574 176.433 174.900 -0.068 0.000 1.140 240 G CA 0.483 45.539 45.100 -0.073 0.000 0.775 240 G HN 0.290 nan 8.290 nan 0.000 0.545 241 I N -0.194 120.382 120.570 0.010 0.000 2.628 241 I HA 0.154 4.322 4.170 -0.002 0.000 0.255 241 I C 2.387 178.424 176.117 -0.133 0.000 1.119 241 I CA 0.182 61.454 61.300 -0.046 0.000 1.448 241 I CB 0.098 38.188 38.000 0.150 0.000 1.133 241 I HN 0.030 nan 8.210 nan 0.000 0.438 242 L N 0.509 121.724 121.223 -0.013 0.000 2.179 242 L HA 0.134 4.472 4.340 -0.002 0.000 0.208 242 L C 1.114 177.931 176.870 -0.088 0.000 1.096 242 L CA 0.858 55.694 54.840 -0.007 0.000 0.779 242 L CB -1.121 41.023 42.059 0.142 0.000 0.922 242 L HN 0.474 nan 8.230 nan 0.000 0.443 243 G N -0.317 108.408 108.800 -0.124 0.000 2.795 243 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.664 243 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.664 243 G C -0.218 174.560 174.900 -0.202 0.000 1.381 243 G CA -0.466 44.523 45.100 -0.184 0.000 0.853 243 G HN 0.127 nan 8.290 nan 0.000 0.545 244 S N 2.594 118.158 115.700 -0.227 0.000 2.552 244 S HA 0.405 4.874 4.470 -0.002 0.000 0.289 244 S C -1.120 173.365 174.600 -0.193 0.000 1.304 244 S CA 0.189 58.281 58.200 -0.181 0.000 1.063 244 S CB 0.735 63.920 63.200 -0.025 0.000 0.848 244 S HN 0.761 nan 8.310 nan 0.000 0.499 245 P HA 0.168 nan 4.420 nan 0.000 0.275 245 P C -0.033 177.177 177.300 -0.149 0.000 1.228 245 P CA -0.520 62.363 63.100 -0.362 0.000 0.786 245 P CB 0.610 31.878 31.700 -0.720 0.000 0.927 246 S N 1.245 116.900 115.700 -0.075 0.000 2.606 246 S HA -0.024 4.445 4.470 -0.002 0.000 0.257 246 S C 1.426 176.016 174.600 -0.016 0.000 1.327 246 S CA 0.056 58.242 58.200 -0.023 0.000 0.984 246 S CB 0.412 63.618 63.200 0.010 0.000 0.941 246 S HN 0.562 nan 8.310 nan 0.000 0.576 247 Q N 0.443 120.239 119.800 -0.008 0.000 2.016 247 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 247 Q C 2.155 178.166 176.000 0.018 0.000 0.978 247 Q CA 2.017 57.818 55.803 -0.003 0.000 0.833 247 Q CB -0.506 28.227 28.738 -0.008 0.000 0.895 247 Q HN 0.917 nan 8.270 nan 0.000 0.427 248 E N -0.489 119.727 120.200 0.027 0.000 2.171 248 E HA -0.270 4.078 4.350 -0.002 0.000 0.197 248 E C 0.866 177.509 176.600 0.071 0.000 0.997 248 E CA 1.628 58.054 56.400 0.043 0.000 0.810 248 E CB -0.067 29.660 29.700 0.045 0.000 0.738 248 E HN 0.463 nan 8.360 nan 0.000 0.467 249 D N -0.073 120.378 120.400 0.085 0.000 2.213 249 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 249 D C 1.763 178.149 176.300 0.144 0.000 0.961 249 D CA 0.328 54.416 54.000 0.146 0.000 0.853 249 D CB -0.018 40.892 40.800 0.184 0.000 0.967 249 D HN 0.186 nan 8.370 nan 0.000 0.496 250 L N 0.932 122.202 121.223 0.079 0.000 2.217 250 L HA 0.031 4.370 4.340 -0.002 0.000 0.211 250 L C 1.502 178.407 176.870 0.058 0.000 1.107 250 L CA 1.161 56.039 54.840 0.064 0.000 0.783 250 L CB -0.657 41.410 42.059 0.013 0.000 0.919 250 L HN 0.021 nan 8.230 nan 0.000 0.442 251 N N -2.250 116.480 118.700 0.051 0.000 2.453 251 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 251 N C 1.420 176.958 175.510 0.048 0.000 1.041 251 N CA 0.761 53.834 53.050 0.038 0.000 0.900 251 N CB -0.015 38.489 38.487 0.028 0.000 0.961 251 N HN 0.338 nan 8.380 nan 0.000 0.443 252 C N 0.425 119.773 119.300 0.080 0.000 2.626 252 C HA 0.250 4.709 4.460 -0.002 0.000 0.266 252 C C 0.803 175.850 174.990 0.094 0.000 1.317 252 C CA -0.346 58.730 59.018 0.097 0.000 1.716 252 C CB -0.930 26.909 27.740 0.164 0.000 1.819 252 C HN 0.270 nan 8.230 nan 0.000 0.578 253 I N 1.177 121.797 120.570 0.084 0.000 2.313 253 I HA 0.149 4.318 4.170 -0.002 0.000 0.286 253 I C 1.083 177.229 176.117 0.048 0.000 1.091 253 I CA 0.023 61.372 61.300 0.082 0.000 1.216 253 I CB 0.639 38.696 38.000 0.097 0.000 1.434 253 I HN 0.090 nan 8.210 nan 0.000 0.487 254 I N 4.449 125.032 120.570 0.022 0.000 2.676 254 I HA -0.112 4.057 4.170 -0.002 0.000 0.259 254 I C 1.328 177.458 176.117 0.020 0.000 1.194 254 I CA 0.859 62.155 61.300 -0.007 0.000 1.473 254 I CB -0.228 37.731 38.000 -0.067 0.000 1.096 254 I HN 0.553 nan 8.210 nan 0.000 0.443 255 N N 0.938 119.687 118.700 0.082 0.000 2.423 255 N HA -0.069 4.669 4.740 -0.002 0.000 0.275 255 N C 1.152 176.692 175.510 0.050 0.000 1.283 255 N CA -0.107 53.024 53.050 0.136 0.000 0.932 255 N CB 0.352 38.986 38.487 0.246 0.000 1.185 255 N HN 0.381 nan 8.380 nan 0.000 0.483 256 L N 4.084 125.327 121.223 0.033 0.000 2.046 256 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 256 L C 2.445 179.287 176.870 -0.046 0.000 1.077 256 L CA 1.266 56.105 54.840 -0.002 0.000 0.747 256 L CB -0.165 41.899 42.059 0.009 0.000 0.896 256 L HN 0.617 nan 8.230 nan 0.000 0.432 257 K N -0.562 119.809 120.400 -0.047 0.000 2.097 257 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 257 K C 2.150 178.452 176.600 -0.496 0.000 1.050 257 K CA 1.246 57.453 56.287 -0.134 0.000 0.938 257 K CB -0.160 32.361 32.500 0.034 0.000 0.718 257 K HN 0.305 nan 8.250 nan 0.000 0.442 258 A N 1.643 124.205 122.820 -0.429 0.000 1.855 258 A HA -0.181 4.138 4.320 -0.002 0.000 0.215 258 A C 2.150 179.562 177.584 -0.286 0.000 1.191 258 A CA 1.359 53.057 52.037 -0.566 0.000 0.613 258 A CB -0.510 18.442 19.000 -0.079 0.000 0.829 258 A HN 0.206 nan 8.150 nan 0.000 0.442 259 R N -0.087 120.341 120.500 -0.121 0.000 2.083 259 R HA -0.172 4.167 4.340 -0.002 0.000 0.237 259 R C 1.923 178.178 176.300 -0.075 0.000 1.137 259 R CA 1.992 58.059 56.100 -0.056 0.000 0.951 259 R CB -0.469 29.817 30.300 -0.022 0.000 0.851 259 R HN 0.724 nan 8.270 nan 0.000 0.434 260 N N -0.935 117.712 118.700 -0.090 0.000 2.309 260 N HA -0.209 4.529 4.740 -0.002 0.000 0.182 260 N C 1.503 176.972 175.510 -0.069 0.000 1.018 260 N CA 1.013 54.022 53.050 -0.068 0.000 0.876 260 N CB -0.130 38.330 38.487 -0.046 0.000 0.972 260 N HN 0.269 nan 8.380 nan 0.000 0.434 261 Y N 1.166 121.328 120.300 -0.229 0.000 2.200 261 Y HA -0.075 4.474 4.550 -0.002 0.000 0.290 261 Y C 1.872 177.722 175.900 -0.083 0.000 1.137 261 Y CA 0.939 58.940 58.100 -0.166 0.000 1.163 261 Y CB -0.254 38.023 38.460 -0.306 0.000 0.988 261 Y HN -0.050 nan 8.280 nan 0.000 0.518 262 L N 0.213 121.340 121.223 -0.161 0.000 2.131 262 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 262 L C 2.188 178.943 176.870 -0.191 0.000 1.092 262 L CA 1.569 56.307 54.840 -0.169 0.000 0.759 262 L CB -0.954 41.086 42.059 -0.031 0.000 0.903 262 L HN 0.358 nan 8.230 nan 0.000 0.435 263 L N -1.425 119.709 121.223 -0.148 0.000 2.341 263 L HA -0.069 4.270 4.340 -0.002 0.000 0.214 263 L C 2.390 179.182 176.870 -0.131 0.000 1.115 263 L CA 0.957 55.729 54.840 -0.115 0.000 0.820 263 L CB -0.434 41.578 42.059 -0.078 0.000 0.944 263 L HN 0.379 nan 8.230 nan 0.000 0.452 264 S N -0.607 114.984 115.700 -0.180 0.000 2.515 264 S HA -0.009 4.460 4.470 -0.002 0.000 0.231 264 S C 0.792 175.277 174.600 -0.191 0.000 0.987 264 S CA -0.005 58.096 58.200 -0.165 0.000 0.936 264 S CB -0.172 62.933 63.200 -0.158 0.000 0.766 264 S HN 0.065 nan 8.310 nan 0.000 0.528 265 L N 3.308 124.380 121.223 -0.252 0.000 2.371 265 L HA 0.525 4.864 4.340 -0.002 0.000 0.272 265 L C -1.983 174.819 176.870 -0.113 0.000 1.124 265 L CA -2.251 52.462 54.840 -0.211 0.000 0.816 265 L CB 0.077 41.979 42.059 -0.262 0.000 1.129 265 L HN 0.145 nan 8.230 nan 0.000 0.448 266 P HA 0.060 nan 4.420 nan 0.000 0.272 266 P C -0.393 176.898 177.300 -0.014 0.000 1.223 266 P CA -0.263 62.817 63.100 -0.035 0.000 0.784 266 P CB 0.326 32.005 31.700 -0.034 0.000 0.923 267 H N 2.188 121.209 119.070 -0.082 0.000 2.928 267 H HA 0.142 4.697 4.556 -0.002 0.000 0.338 267 H C -0.509 174.771 175.328 -0.081 0.000 1.047 267 H CA 0.483 56.480 56.048 -0.084 0.000 1.435 267 H CB 0.497 30.215 29.762 -0.073 0.000 1.428 267 H HN 0.301 nan 8.280 nan 0.000 0.590 268 K N 4.153 124.164 120.400 -0.648 0.000 2.443 268 K HA 0.235 4.554 4.320 -0.002 0.000 0.252 268 K C -0.491 175.726 176.600 -0.638 0.000 0.933 268 K CA -0.893 55.082 56.287 -0.519 0.000 0.792 268 K CB 1.646 33.979 32.500 -0.277 0.000 1.185 268 K HN 0.630 nan 8.250 nan 0.000 0.425 269 N N 2.086 120.512 118.700 -0.457 0.000 2.515 269 N HA 0.090 4.829 4.740 -0.002 0.000 0.279 269 N C -0.644 174.738 175.510 -0.213 0.000 1.164 269 N CA -0.205 52.668 53.050 -0.294 0.000 0.982 269 N CB 1.224 39.606 38.487 -0.176 0.000 1.170 269 N HN 0.428 nan 8.380 nan 0.000 0.474 270 K N 0.805 121.104 120.400 -0.167 0.000 2.326 270 K HA 0.145 4.464 4.320 -0.002 0.000 0.275 270 K C -0.898 175.575 176.600 -0.211 0.000 1.018 270 K CA -0.296 55.881 56.287 -0.183 0.000 0.962 270 K CB 0.548 32.958 32.500 -0.150 0.000 0.953 270 K HN 0.148 nan 8.250 nan 0.000 0.475 271 V N 7.541 127.286 119.914 -0.281 0.000 2.348 271 V HA 0.225 4.344 4.120 -0.002 0.000 0.270 271 V C -1.960 173.883 176.094 -0.420 0.000 1.037 271 V CA -1.903 60.221 62.300 -0.293 0.000 0.872 271 V CB 0.767 32.419 31.823 -0.284 0.000 1.002 271 V HN 0.887 nan 8.190 nan 0.000 0.464 272 P HA -0.010 nan 4.420 nan 0.000 0.265 272 P C 0.325 177.465 177.300 -0.267 0.000 1.193 272 P CA 0.113 63.047 63.100 -0.277 0.000 0.765 272 P CB 0.627 32.258 31.700 -0.115 0.000 0.823 273 W N 2.162 123.463 121.300 0.001 0.000 2.342 273 W HA -0.196 4.462 4.660 -0.002 0.000 0.297 273 W C 2.212 178.734 176.519 0.005 0.000 1.213 273 W CA 1.121 58.483 57.345 0.029 0.000 1.251 273 W CB -1.081 28.467 29.460 0.146 0.000 1.136 273 W HN 0.437 nan 8.180 nan 0.000 0.526 274 N N 0.792 119.611 118.700 0.199 0.000 2.381 274 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 274 N C 1.563 177.089 175.510 0.026 0.000 1.025 274 N CA 0.905 54.030 53.050 0.124 0.000 0.888 274 N CB -0.665 37.878 38.487 0.094 0.000 0.965 274 N HN 0.308 nan 8.380 nan 0.000 0.438 275 R N 0.354 120.827 120.500 -0.044 0.000 2.161 275 R HA 0.212 4.551 4.340 -0.002 0.000 0.213 275 R C 2.188 178.386 176.300 -0.169 0.000 1.055 275 R CA 0.215 56.259 56.100 -0.092 0.000 0.996 275 R CB 0.028 30.260 30.300 -0.115 0.000 0.901 275 R HN 0.294 nan 8.270 nan 0.000 0.456 276 L N -0.692 120.360 121.223 -0.285 0.000 2.162 276 L HA 0.049 4.388 4.340 -0.002 0.000 0.205 276 L C 0.052 176.457 176.870 -0.775 0.000 1.086 276 L CA 0.844 55.306 54.840 -0.631 0.000 0.778 276 L CB 0.173 41.668 42.059 -0.941 0.000 0.928 276 L HN -0.007 nan 8.230 nan 0.000 0.446 277 F N -0.402 119.588 119.950 0.066 0.000 2.660 277 F HA 0.324 4.850 4.527 -0.002 0.000 0.352 277 F C -1.616 174.202 175.800 0.030 0.000 1.257 277 F CA -2.358 55.663 58.000 0.035 0.000 1.200 277 F CB 0.071 39.084 39.000 0.022 0.000 1.473 277 F HN -0.193 nan 8.300 nan 0.000 0.561 278 P HA -0.170 nan 4.420 nan 0.000 0.218 278 P C 0.241 177.593 177.300 0.086 0.000 1.148 278 P CA 1.526 64.673 63.100 0.079 0.000 0.822 278 P CB 0.234 31.959 31.700 0.042 0.000 0.784 279 N N -0.950 117.810 118.700 0.100 0.000 2.238 279 N HA 0.317 5.056 4.740 -0.002 0.000 0.222 279 N C 0.257 175.811 175.510 0.073 0.000 1.133 279 N CA -0.451 52.646 53.050 0.078 0.000 0.854 279 N CB -0.253 38.276 38.487 0.069 0.000 1.041 279 N HN 0.076 nan 8.380 nan 0.000 0.510 280 A N 0.235 123.109 122.820 0.089 0.000 2.322 280 A HA 0.296 4.614 4.320 -0.002 0.000 0.269 280 A C -0.025 177.577 177.584 0.030 0.000 1.094 280 A CA -0.534 51.526 52.037 0.039 0.000 0.807 280 A CB 0.347 19.359 19.000 0.021 0.000 1.047 280 A HN 0.257 nan 8.150 nan 0.000 0.487 281 D N 1.238 121.642 120.400 0.007 0.000 2.425 281 D HA 0.056 4.695 4.640 -0.002 0.000 0.247 281 D C 1.545 177.844 176.300 -0.002 0.000 1.147 281 D CA 0.713 54.735 54.000 0.035 0.000 0.879 281 D CB 0.991 41.855 40.800 0.107 0.000 1.179 281 D HN 0.477 nan 8.370 nan 0.000 0.456 282 S N 3.893 119.615 115.700 0.036 0.000 2.419 282 S HA -0.235 4.233 4.470 -0.002 0.000 0.235 282 S C 1.583 176.200 174.600 0.028 0.000 1.019 282 S CA 1.018 59.241 58.200 0.039 0.000 0.982 282 S CB -0.118 63.116 63.200 0.058 0.000 0.789 282 S HN 0.560 nan 8.310 nan 0.000 0.490 283 K N 1.474 121.907 120.400 0.056 0.000 2.103 283 K HA 0.231 4.549 4.320 -0.002 0.000 0.204 283 K C 2.550 179.076 176.600 -0.123 0.000 1.052 283 K CA 0.963 57.327 56.287 0.129 0.000 0.945 283 K CB -0.503 32.183 32.500 0.310 0.000 0.722 283 K HN 0.466 nan 8.250 nan 0.000 0.443 284 A N 1.195 123.700 122.820 -0.525 0.000 1.933 284 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 284 A C 2.043 179.269 177.584 -0.597 0.000 1.175 284 A CA 1.266 52.652 52.037 -1.085 0.000 0.628 284 A CB -0.616 17.746 19.000 -1.064 0.000 0.814 284 A HN 0.166 nan 8.150 nan 0.000 0.444 285 L N -0.901 120.117 121.223 -0.341 0.000 2.141 285 L HA -0.158 4.180 4.340 -0.002 0.000 0.209 285 L C 2.279 179.024 176.870 -0.209 0.000 1.094 285 L CA 1.549 56.239 54.840 -0.250 0.000 0.763 285 L CB -0.507 41.543 42.059 -0.015 0.000 0.908 285 L HN 0.420 nan 8.230 nan 0.000 0.437 286 D N 0.186 120.523 120.400 -0.105 0.000 2.097 286 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 286 D C 2.052 178.279 176.300 -0.121 0.000 0.984 286 D CA 0.861 54.864 54.000 0.005 0.000 0.826 286 D CB 0.136 41.042 40.800 0.176 0.000 0.973 286 D HN 0.055 nan 8.370 nan 0.000 0.460 287 L N 0.254 121.243 121.223 -0.391 0.000 2.046 287 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 287 L C 2.057 178.681 176.870 -0.411 0.000 1.077 287 L CA 1.322 55.814 54.840 -0.580 0.000 0.747 287 L CB -0.986 40.560 42.059 -0.855 0.000 0.896 287 L HN 0.209 nan 8.230 nan 0.000 0.432 288 L N -0.280 120.643 121.223 -0.500 0.000 2.079 288 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 288 L C 2.080 178.589 176.870 -0.601 0.000 1.081 288 L CA 2.244 56.710 54.840 -0.624 0.000 0.752 288 L CB -0.980 40.566 42.059 -0.856 0.000 0.896 288 L HN 0.492 nan 8.230 nan 0.000 0.433 289 D N -0.704 119.437 120.400 -0.432 0.000 2.097 289 D HA -0.205 4.434 4.640 -0.002 0.000 0.197 289 D C 2.055 178.380 176.300 0.042 0.000 0.984 289 D CA 1.519 55.488 54.000 -0.051 0.000 0.826 289 D CB 0.017 40.914 40.800 0.163 0.000 0.973 289 D HN 0.372 nan 8.370 nan 0.000 0.460 290 K N -0.662 119.730 120.400 -0.013 0.000 2.283 290 K HA -0.031 4.288 4.320 -0.002 0.000 0.202 290 K C 2.116 178.729 176.600 0.022 0.000 1.048 290 K CA 0.760 57.068 56.287 0.035 0.000 0.948 290 K CB -0.008 32.511 32.500 0.033 0.000 0.742 290 K HN 0.305 nan 8.250 nan 0.000 0.458 291 M N 0.281 119.841 119.600 -0.067 0.000 2.248 291 M HA 0.002 4.481 4.480 -0.002 0.000 0.265 291 M C 0.793 177.056 176.300 -0.060 0.000 1.079 291 M CA 0.949 56.207 55.300 -0.070 0.000 1.150 291 M CB 0.262 32.759 32.600 -0.172 0.000 1.366 291 M HN 0.008 nan 8.290 nan 0.000 0.433 292 L N 1.180 122.316 121.223 -0.146 0.000 2.648 292 L HA 0.167 4.506 4.340 -0.002 0.000 0.238 292 L C -0.347 176.695 176.870 0.286 0.000 1.316 292 L CA -0.216 54.504 54.840 -0.201 0.000 1.241 292 L CB -0.688 41.227 42.059 -0.239 0.000 1.499 292 L HN 0.004 nan 8.230 nan 0.000 0.411 293 T N -0.120 114.663 114.554 0.383 0.000 2.749 293 T HA 0.114 4.463 4.350 -0.002 0.000 0.287 293 T C 0.771 175.742 174.700 0.451 0.000 0.970 293 T CA -0.359 61.971 62.100 0.383 0.000 0.980 293 T CB 1.119 70.135 68.868 0.247 0.000 0.924 293 T HN 0.252 nan 8.240 nan 0.000 0.456 294 F N 3.919 124.042 119.950 0.288 0.000 2.091 294 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 294 F C 1.408 177.231 175.800 0.040 0.000 1.103 294 F CA 1.273 59.353 58.000 0.133 0.000 1.228 294 F CB 0.126 39.175 39.000 0.083 0.000 0.984 294 F HN 0.430 nan 8.300 nan 0.000 0.477 295 N N 1.670 120.474 118.700 0.174 0.000 2.405 295 N HA 0.052 4.791 4.740 -0.002 0.000 0.260 295 N C -1.789 173.703 175.510 -0.030 0.000 1.152 295 N CA -1.712 51.375 53.050 0.061 0.000 0.948 295 N CB 0.967 39.566 38.487 0.187 0.000 1.111 295 N HN 0.055 nan 8.380 nan 0.000 0.485 296 P HA -0.140 nan 4.420 nan 0.000 0.218 296 P C 0.406 177.609 177.300 -0.162 0.000 1.148 296 P CA 1.524 64.490 63.100 -0.224 0.000 0.822 296 P CB 0.145 31.618 31.700 -0.378 0.000 0.784 297 H N -0.248 118.840 119.070 0.030 0.000 2.495 297 H HA 0.082 4.637 4.556 -0.002 0.000 0.287 297 H C 1.843 177.205 175.328 0.057 0.000 1.033 297 H CA 0.826 56.899 56.048 0.040 0.000 1.307 297 H CB -0.035 29.749 29.762 0.036 0.000 1.401 297 H HN 0.174 nan 8.280 nan 0.000 0.555 298 K N 0.688 121.186 120.400 0.162 0.000 2.361 298 K HA 0.073 4.392 4.320 -0.002 0.000 0.194 298 K C 0.683 177.357 176.600 0.125 0.000 1.032 298 K CA -0.194 56.178 56.287 0.141 0.000 1.048 298 K CB 0.607 33.195 32.500 0.146 0.000 0.842 298 K HN 0.106 nan 8.250 nan 0.000 0.526 299 R N 2.266 122.836 120.500 0.116 0.000 2.570 299 R HA 0.074 4.413 4.340 -0.002 0.000 0.277 299 R C 0.161 176.522 176.300 0.101 0.000 1.039 299 R CA -0.031 56.141 56.100 0.121 0.000 1.065 299 R CB 0.262 30.639 30.300 0.127 0.000 0.964 299 R HN 0.083 nan 8.270 nan 0.000 0.428 300 I N 3.411 124.035 120.570 0.090 0.000 2.872 300 I HA -0.080 4.089 4.170 -0.002 0.000 0.291 300 I C 0.321 176.483 176.117 0.076 0.000 1.216 300 I CA 0.633 61.978 61.300 0.075 0.000 1.424 300 I CB 0.478 38.511 38.000 0.055 0.000 1.351 300 I HN 0.685 nan 8.210 nan 0.000 0.592 301 E N 4.958 125.203 120.200 0.075 0.000 2.283 301 E HA 0.051 4.400 4.350 -0.002 0.000 0.267 301 E C 0.670 177.314 176.600 0.074 0.000 1.045 301 E CA -0.401 56.050 56.400 0.085 0.000 0.884 301 E CB 2.094 31.843 29.700 0.082 0.000 1.106 301 E HN 0.588 nan 8.360 nan 0.000 0.408 302 V N 2.655 122.626 119.914 0.095 0.000 2.252 302 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 302 V C 1.845 177.961 176.094 0.036 0.000 1.056 302 V CA 2.409 64.739 62.300 0.050 0.000 1.022 302 V CB -0.244 31.599 31.823 0.034 0.000 0.641 302 V HN 0.702 nan 8.190 nan 0.000 0.445 303 E N -0.823 119.414 120.200 0.060 0.000 2.118 303 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 303 E C 2.305 178.919 176.600 0.023 0.000 0.992 303 E CA 1.725 58.165 56.400 0.067 0.000 0.804 303 E CB -0.127 29.628 29.700 0.091 0.000 0.741 303 E HN 0.725 nan 8.360 nan 0.000 0.458 304 Q N -0.629 119.189 119.800 0.030 0.000 2.123 304 Q HA -0.075 4.264 4.340 -0.002 0.000 0.199 304 Q C 2.168 178.172 176.000 0.008 0.000 0.966 304 Q CA 1.128 56.943 55.803 0.019 0.000 0.845 304 Q CB -0.040 28.727 28.738 0.049 0.000 0.907 304 Q HN 0.279 nan 8.270 nan 0.000 0.439 305 A N 0.684 123.511 122.820 0.011 0.000 1.930 305 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 305 A C 2.020 179.601 177.584 -0.004 0.000 1.175 305 A CA 0.982 53.023 52.037 0.007 0.000 0.627 305 A CB -0.570 18.421 19.000 -0.016 0.000 0.815 305 A HN 0.282 nan 8.150 nan 0.000 0.443 306 L N -0.818 120.372 121.223 -0.054 0.000 2.046 306 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 306 L C 2.764 179.330 176.870 -0.507 0.000 1.077 306 L CA 1.070 55.852 54.840 -0.098 0.000 0.747 306 L CB -0.307 41.771 42.059 0.033 0.000 0.896 306 L HN 0.406 nan 8.230 nan 0.000 0.432 307 A N -2.091 120.299 122.820 -0.716 0.000 2.235 307 A HA -0.094 4.224 4.320 -0.002 0.000 0.208 307 A C 0.880 178.291 177.584 -0.288 0.000 1.172 307 A CA 0.015 51.502 52.037 -0.916 0.000 0.786 307 A CB -0.867 17.830 19.000 -0.506 0.000 0.804 307 A HN 0.342 nan 8.150 nan 0.000 0.479 308 H N 0.432 119.386 119.070 -0.193 0.000 2.764 308 H HA 0.133 4.688 4.556 -0.002 0.000 0.341 308 H C -1.781 173.551 175.328 0.006 0.000 1.072 308 H CA -1.469 54.551 56.048 -0.047 0.000 1.444 308 H CB 1.224 30.992 29.762 0.009 0.000 1.458 308 H HN 0.004 nan 8.280 nan 0.000 0.572 309 P HA -0.226 nan 4.420 nan 0.000 0.217 309 P C 1.139 178.541 177.300 0.170 0.000 1.148 309 P CA 1.260 64.327 63.100 -0.056 0.000 0.834 309 P CB -0.228 31.364 31.700 -0.180 0.000 0.783 310 Y N 0.093 120.586 120.300 0.322 0.000 2.274 310 Y HA -0.091 4.458 4.550 -0.002 0.000 0.290 310 Y C 1.594 177.597 175.900 0.172 0.000 1.145 310 Y CA 1.346 59.586 58.100 0.233 0.000 1.203 310 Y CB -0.739 37.843 38.460 0.205 0.000 0.984 310 Y HN -0.126 nan 8.280 nan 0.000 0.533 311 L N 0.593 121.877 121.223 0.102 0.000 2.769 311 L HA 0.103 4.442 4.340 -0.002 0.000 0.240 311 L C 1.943 178.865 176.870 0.086 0.000 1.163 311 L CA 0.295 55.174 54.840 0.066 0.000 0.962 311 L CB -0.280 41.899 42.059 0.201 0.000 1.258 311 L HN 0.205 nan 8.230 nan 0.000 0.513 312 E N 0.527 120.752 120.200 0.042 0.000 2.267 312 E HA -0.343 4.006 4.350 -0.002 0.000 0.197 312 E C 1.832 178.394 176.600 -0.064 0.000 0.998 312 E CA 1.284 57.710 56.400 0.043 0.000 0.830 312 E CB -0.139 29.573 29.700 0.020 0.000 0.751 312 E HN 0.650 nan 8.360 nan 0.000 0.491 313 Q N -0.267 119.404 119.800 -0.215 0.000 2.224 313 Q HA -0.155 4.183 4.340 -0.002 0.000 0.203 313 Q C 0.832 176.448 176.000 -0.640 0.000 0.970 313 Q CA 1.323 56.845 55.803 -0.470 0.000 0.865 313 Q CB 0.062 28.381 28.738 -0.699 0.000 0.922 313 Q HN 0.502 nan 8.270 nan 0.000 0.445 314 Y N -2.028 118.106 120.300 -0.275 0.000 2.535 314 Y HA 0.092 4.641 4.550 -0.002 0.000 0.264 314 Y C 0.111 175.784 175.900 -0.378 0.000 1.087 314 Y CA -0.681 57.091 58.100 -0.547 0.000 1.285 314 Y CB -0.012 37.704 38.460 -1.241 0.000 1.200 314 Y HN 0.033 nan 8.280 nan 0.000 0.514 315 Y N 3.339 123.588 120.300 -0.085 0.000 2.865 315 Y HA 0.104 4.653 4.550 -0.002 0.000 0.338 315 Y C -0.322 175.617 175.900 0.066 0.000 1.269 315 Y CA 0.005 58.161 58.100 0.093 0.000 1.585 315 Y CB -0.039 38.480 38.460 0.099 0.000 1.224 315 Y HN 0.146 nan 8.280 nan 0.000 0.554 316 D N 8.533 128.800 120.400 -0.222 0.000 2.474 316 D HA 0.194 4.833 4.640 -0.002 0.000 0.234 316 D C -2.289 173.883 176.300 -0.214 0.000 1.323 316 D CA -1.481 52.349 54.000 -0.285 0.000 0.915 316 D CB 1.254 42.008 40.800 -0.076 0.000 1.487 316 D HN 0.211 nan 8.370 nan 0.000 0.524 317 P HA -0.195 nan 4.420 nan 0.000 0.218 317 P C 1.225 178.512 177.300 -0.022 0.000 1.152 317 P CA 1.391 64.412 63.100 -0.132 0.000 0.857 317 P CB 0.093 31.708 31.700 -0.142 0.000 0.787 318 S N -2.416 113.260 115.700 -0.041 0.000 2.603 318 S HA -0.028 4.441 4.470 -0.002 0.000 0.220 318 S C 1.263 175.872 174.600 0.015 0.000 0.967 318 S CA 0.671 58.868 58.200 -0.005 0.000 0.920 318 S CB -0.633 62.557 63.200 -0.016 0.000 0.773 318 S HN 0.043 nan 8.310 nan 0.000 0.529 319 D N 1.213 121.631 120.400 0.030 0.000 2.479 319 D HA 0.187 4.826 4.640 -0.002 0.000 0.218 319 D C -0.500 175.859 176.300 0.097 0.000 1.177 319 D CA -0.072 53.961 54.000 0.056 0.000 0.830 319 D CB 0.285 41.127 40.800 0.070 0.000 1.014 319 D HN 0.448 nan 8.370 nan 0.000 0.503 320 E N 1.648 121.913 120.200 0.109 0.000 2.795 320 E HA 0.244 4.593 4.350 -0.002 0.000 0.226 320 E C -2.342 174.353 176.600 0.157 0.000 1.088 320 E CA -1.825 54.667 56.400 0.152 0.000 0.812 320 E CB 1.479 31.288 29.700 0.182 0.000 1.328 320 E HN 0.195 nan 8.360 nan 0.000 0.410 321 P HA 0.055 nan 4.420 nan 0.000 0.269 321 P C -0.334 177.148 177.300 0.302 0.000 1.217 321 P CA 0.107 63.331 63.100 0.207 0.000 0.783 321 P CB 1.283 33.085 31.700 0.170 0.000 0.898 322 I N -0.076 120.623 120.570 0.215 0.000 2.785 322 I HA 0.451 4.620 4.170 -0.002 0.000 0.302 322 I C 0.058 176.144 176.117 -0.052 0.000 1.069 322 I CA -1.307 60.030 61.300 0.062 0.000 1.045 322 I CB 2.140 40.157 38.000 0.027 0.000 1.236 322 I HN 0.361 nan 8.210 nan 0.000 0.429 323 A N 3.945 126.514 122.820 -0.418 0.000 2.520 323 A HA 0.098 4.417 4.320 -0.002 0.000 0.235 323 A C 0.650 178.179 177.584 -0.093 0.000 1.065 323 A CA 0.095 51.896 52.037 -0.393 0.000 0.764 323 A CB 0.206 18.912 19.000 -0.490 0.000 1.002 323 A HN 0.821 nan 8.150 nan 0.000 0.502 324 E N 0.473 120.671 120.200 -0.003 0.000 2.152 324 E HA 0.269 4.618 4.350 -0.002 0.000 0.192 324 E C 0.542 177.150 176.600 0.014 0.000 0.983 324 E CA 1.582 57.998 56.400 0.026 0.000 0.818 324 E CB 0.028 29.762 29.700 0.056 0.000 0.758 324 E HN 0.841 nan 8.360 nan 0.000 0.467 325 A N 0.745 123.574 122.820 0.014 0.000 2.517 325 A HA 0.509 4.828 4.320 -0.002 0.000 0.297 325 A C -2.688 174.911 177.584 0.025 0.000 1.050 325 A CA -1.517 50.528 52.037 0.012 0.000 0.694 325 A CB 0.826 19.832 19.000 0.010 0.000 1.277 325 A HN -0.115 nan 8.150 nan 0.000 0.400 326 P HA 0.215 nan 4.420 nan 0.000 0.267 326 P C -0.450 176.890 177.300 0.066 0.000 1.200 326 P CA 0.175 63.304 63.100 0.048 0.000 0.772 326 P CB 0.317 32.035 31.700 0.029 0.000 0.855 327 F N 2.431 122.361 119.950 -0.033 0.000 2.378 327 F HA 0.428 4.954 4.527 -0.002 0.000 0.319 327 F C 0.548 176.275 175.800 -0.121 0.000 1.155 327 F CA 0.416 58.355 58.000 -0.102 0.000 1.157 327 F CB 0.939 39.844 39.000 -0.159 0.000 1.252 327 F HN 0.251 nan 8.300 nan 0.000 0.550 328 K N 4.285 124.193 120.400 -0.821 0.000 2.592 328 K HA 0.308 4.627 4.320 -0.002 0.000 0.259 328 K C -2.075 174.300 176.600 -0.376 0.000 0.937 328 K CA -0.640 55.438 56.287 -0.348 0.000 0.874 328 K CB 1.950 34.347 32.500 -0.173 0.000 1.339 328 K HN 0.443 nan 8.250 nan 0.000 0.425 329 F N 0.806 120.685 119.950 -0.119 0.000 2.991 329 F HA 0.242 4.767 4.527 -0.002 0.000 0.355 329 F C -0.959 174.841 175.800 -0.000 0.000 1.262 329 F CA -2.125 55.836 58.000 -0.065 0.000 1.127 329 F CB 0.309 39.334 39.000 0.043 0.000 1.447 329 F HN 0.396 nan 8.300 nan 0.000 0.584 330 D N 6.148 126.615 120.400 0.113 0.000 2.358 330 D HA 0.313 4.952 4.640 -0.002 0.000 0.258 330 D C 0.786 177.045 176.300 -0.068 0.000 1.223 330 D CA 0.093 54.100 54.000 0.012 0.000 0.886 330 D CB 1.837 42.645 40.800 0.014 0.000 1.120 330 D HN 0.980 nan 8.370 nan 0.000 0.482 331 M N 0.362 119.894 119.600 -0.113 0.000 4.199 331 M HA -0.128 4.351 4.480 -0.002 0.000 0.533 331 M C -1.267 174.930 176.300 -0.171 0.000 1.750 331 M CA -0.087 55.132 55.300 -0.135 0.000 0.848 331 M CB -0.953 31.553 32.600 -0.157 0.000 2.716 331 M HN 0.178 nan 8.290 nan 0.000 0.771 332 E N 3.450 123.515 120.200 -0.226 0.000 2.641 332 E HA 0.079 4.428 4.350 -0.002 0.000 0.258 332 E C -0.544 175.991 176.600 -0.109 0.000 1.122 332 E CA 0.452 56.730 56.400 -0.203 0.000 1.034 332 E CB -0.202 29.414 29.700 -0.141 0.000 1.075 332 E HN 0.258 nan 8.360 nan 0.000 0.443 333 L N 0.981 122.142 121.223 -0.104 0.000 2.393 333 L HA 0.177 4.516 4.340 -0.002 0.000 0.260 333 L C 0.547 177.378 176.870 -0.065 0.000 1.002 333 L CA -0.480 54.320 54.840 -0.065 0.000 0.818 333 L CB 2.215 44.239 42.059 -0.058 0.000 1.369 333 L HN 0.160 nan 8.230 nan 0.000 0.412 334 D N 1.142 121.514 120.400 -0.047 0.000 2.403 334 D HA -0.070 4.568 4.640 -0.002 0.000 0.227 334 D C -0.252 176.008 176.300 -0.066 0.000 0.995 334 D CA 1.144 55.113 54.000 -0.052 0.000 0.928 334 D CB 0.451 41.227 40.800 -0.040 0.000 0.887 334 D HN 0.463 nan 8.370 nan 0.000 0.529 335 D N -0.666 119.695 120.400 -0.065 0.000 2.717 335 D HA 0.409 5.047 4.640 -0.002 0.000 0.223 335 D C -1.746 174.516 176.300 -0.063 0.000 1.240 335 D CA -0.636 53.324 54.000 -0.067 0.000 0.801 335 D CB 1.779 42.544 40.800 -0.059 0.000 1.556 335 D HN -0.257 nan 8.370 nan 0.000 0.462 336 L N 3.088 124.275 121.223 -0.061 0.000 2.982 336 L HA 0.308 4.647 4.340 -0.002 0.000 0.262 336 L C -2.714 174.129 176.870 -0.044 0.000 0.932 336 L CA -1.230 53.580 54.840 -0.050 0.000 1.058 336 L CB 2.285 44.312 42.059 -0.054 0.000 1.665 336 L HN 0.374 nan 8.230 nan 0.000 0.499 337 P HA -0.028 nan 4.420 nan 0.000 0.260 337 P C 0.098 177.390 177.300 -0.015 0.000 1.172 337 P CA 0.044 63.127 63.100 -0.028 0.000 0.760 337 P CB 0.127 31.814 31.700 -0.023 0.000 0.773 338 K N 1.883 122.274 120.400 -0.014 0.000 2.616 338 K HA -0.094 4.225 4.320 -0.002 0.000 0.192 338 K C 0.920 177.549 176.600 0.048 0.000 1.031 338 K CA 1.190 57.489 56.287 0.020 0.000 1.004 338 K CB -0.134 32.372 32.500 0.010 0.000 0.810 338 K HN 0.208 nan 8.250 nan 0.000 0.497 339 E N 0.644 120.854 120.200 0.016 0.000 2.201 339 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 339 E C 1.546 178.147 176.600 0.003 0.000 0.957 339 E CA 0.474 56.875 56.400 0.003 0.000 0.858 339 E CB 0.172 29.863 29.700 -0.014 0.000 0.816 339 E HN 0.109 nan 8.360 nan 0.000 0.475 340 K N 0.592 120.996 120.400 0.006 0.000 2.116 340 K HA 0.080 4.399 4.320 -0.002 0.000 0.203 340 K C 1.744 178.364 176.600 0.034 0.000 1.052 340 K CA 0.876 57.168 56.287 0.009 0.000 0.952 340 K CB -0.305 32.194 32.500 -0.001 0.000 0.729 340 K HN 0.113 nan 8.250 nan 0.000 0.446 341 L N 0.552 121.803 121.223 0.048 0.000 2.046 341 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 341 L C 2.575 179.536 176.870 0.151 0.000 1.077 341 L CA 1.516 56.404 54.840 0.080 0.000 0.747 341 L CB -0.497 41.603 42.059 0.068 0.000 0.896 341 L HN 0.234 nan 8.230 nan 0.000 0.432 342 K N 0.965 121.473 120.400 0.181 0.000 2.032 342 K HA -0.250 4.068 4.320 -0.002 0.000 0.209 342 K C 1.945 178.618 176.600 0.122 0.000 1.048 342 K CA 2.106 58.525 56.287 0.219 0.000 0.927 342 K CB -0.061 32.463 32.500 0.039 0.000 0.712 342 K HN 0.474 nan 8.250 nan 0.000 0.441 343 E N 0.046 120.273 120.200 0.046 0.000 2.478 343 E HA -0.153 4.196 4.350 -0.002 0.000 0.198 343 E C 1.627 178.307 176.600 0.133 0.000 1.046 343 E CA 0.475 56.897 56.400 0.037 0.000 0.870 343 E CB 0.112 29.789 29.700 -0.037 0.000 0.818 343 E HN 0.171 nan 8.360 nan 0.000 0.527 344 L N 0.555 121.859 121.223 0.134 0.000 2.253 344 L HA 0.188 4.527 4.340 -0.002 0.000 0.205 344 L C 2.081 179.051 176.870 0.168 0.000 1.078 344 L CA 0.834 55.752 54.840 0.130 0.000 0.805 344 L CB -0.123 41.990 42.059 0.090 0.000 0.963 344 L HN 0.225 nan 8.230 nan 0.000 0.459 345 I N -1.587 119.109 120.570 0.210 0.000 2.202 345 I HA -0.339 3.830 4.170 -0.002 0.000 0.242 345 I C 2.355 178.618 176.117 0.243 0.000 1.091 345 I CA 1.316 62.755 61.300 0.232 0.000 1.368 345 I CB -0.259 37.945 38.000 0.339 0.000 1.058 345 I HN 0.189 nan 8.210 nan 0.000 0.410 346 F N 1.953 121.969 119.950 0.110 0.000 2.091 346 F HA -0.306 4.219 4.527 -0.002 0.000 0.299 346 F C 2.391 178.236 175.800 0.075 0.000 1.103 346 F CA 2.036 60.081 58.000 0.074 0.000 1.228 346 F CB -0.091 38.919 39.000 0.016 0.000 0.984 346 F HN -0.018 nan 8.300 nan 0.000 0.477 347 E N 0.087 120.444 120.200 0.263 0.000 2.106 347 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 347 E C 2.118 178.751 176.600 0.056 0.000 0.984 347 E CA 1.073 57.558 56.400 0.142 0.000 0.806 347 E CB -0.207 29.590 29.700 0.162 0.000 0.750 347 E HN 0.282 nan 8.360 nan 0.000 0.458 348 E N -0.628 119.623 120.200 0.086 0.000 2.204 348 E HA -0.093 4.255 4.350 -0.002 0.000 0.194 348 E C 1.824 178.488 176.600 0.107 0.000 0.989 348 E CA 1.515 57.967 56.400 0.086 0.000 0.824 348 E CB -0.109 29.657 29.700 0.110 0.000 0.756 348 E HN 0.429 nan 8.360 nan 0.000 0.477 349 T N -2.765 111.840 114.554 0.086 0.000 3.081 349 T HA 0.331 4.680 4.350 -0.002 0.000 0.250 349 T C 1.905 176.661 174.700 0.094 0.000 1.100 349 T CA 0.535 62.734 62.100 0.164 0.000 1.038 349 T CB 0.325 69.241 68.868 0.080 0.000 0.962 349 T HN 0.064 nan 8.240 nan 0.000 0.516 350 A N 3.575 126.342 122.820 -0.088 0.000 1.917 350 A HA -0.201 4.117 4.320 -0.002 0.000 0.219 350 A C 2.465 179.971 177.584 -0.130 0.000 1.182 350 A CA 1.734 53.681 52.037 -0.150 0.000 0.633 350 A CB -0.764 18.153 19.000 -0.139 0.000 0.819 350 A HN 0.751 nan 8.150 nan 0.000 0.448 351 R N -1.802 118.564 120.500 -0.224 0.000 2.303 351 R HA -0.081 4.258 4.340 -0.002 0.000 0.225 351 R C 0.843 176.815 176.300 -0.547 0.000 1.114 351 R CA 1.601 57.438 56.100 -0.438 0.000 1.007 351 R CB -0.631 29.325 30.300 -0.573 0.000 0.861 351 R HN 0.482 nan 8.270 nan 0.000 0.471 352 F N 0.189 120.100 119.950 -0.065 0.000 2.727 352 F HA 0.233 4.759 4.527 -0.002 0.000 0.302 352 F C 0.727 176.519 175.800 -0.013 0.000 1.097 352 F CA -0.438 57.544 58.000 -0.029 0.000 1.330 352 F CB 0.108 39.100 39.000 -0.014 0.000 1.084 352 F HN -0.058 nan 8.300 nan 0.000 0.578 353 Q N 2.269 122.116 119.800 0.079 0.000 2.288 353 Q HA 0.177 4.516 4.340 -0.002 0.000 0.254 353 Q C -1.610 174.437 176.000 0.078 0.000 0.932 353 Q CA -2.395 53.446 55.803 0.064 0.000 0.902 353 Q CB 0.777 29.523 28.738 0.013 0.000 1.203 353 Q HN -0.088 nan 8.270 nan 0.000 0.415 354 P HA -0.031 nan 4.420 nan 0.000 0.259 354 P C 0.546 177.894 177.300 0.080 0.000 1.307 354 P CA 0.499 63.645 63.100 0.077 0.000 0.768 354 P CB -0.013 31.719 31.700 0.053 0.000 1.199 355 G N -0.692 108.170 108.800 0.104 0.000 2.448 355 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 355 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 355 G C 0.316 175.256 174.900 0.067 0.000 1.127 355 G CA 0.222 45.375 45.100 0.089 0.000 0.766 355 G HN 0.278 nan 8.290 nan 0.000 0.552 356 Y N 0.103 120.394 120.300 -0.016 0.000 2.827 356 Y HA 0.469 5.017 4.550 -0.003 0.000 0.373 356 Y C 1.426 177.317 175.900 -0.015 0.000 1.198 356 Y CA -0.538 57.550 58.100 -0.020 0.000 1.589 356 Y CB 0.322 38.760 38.460 -0.036 0.000 1.682 356 Y HN 0.163 nan 8.280 nan 0.000 0.506 357 R N -1.639 118.888 120.500 0.045 0.000 1.699 357 R HA 0.056 4.395 4.340 -0.002 0.000 0.038 357 R C -0.810 175.493 176.300 0.004 0.000 0.814 357 R CA 0.678 56.797 56.100 0.032 0.000 3.302 357 R CB 0.030 30.360 30.300 0.050 0.000 0.898 357 R HN 0.264 nan 8.270 nan 0.000 0.560 358 S N 0.000 115.700 115.700 0.001 0.000 2.498 358 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 358 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 358 S CB 0.000 63.204 63.200 0.006 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517