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 1m7h_1_D DATA FIRST_RESID 6 DATA SEQUENCE TFHASALTRS ERTELRNQRG LTIWLTGLSA SGKSTLAVEL EHQLVRDRRV DATA SEQUENCE HAYRLDGDNI RFGLNKDLGF SEADRNENIR RIAEVAKLFA DSNSIAITSF DATA SEQUENCE ISPYRKDRDT ARQLHEVXXX XXXTGLPFVE VYVDVPVEVA EQRDPKGLYK DATA SEQUENCE KAREGVIKEF TGISAPYEAP ANPEVHVKNY ELPVQDAVKQ IIDYLDTKGY DATA SEQUENCE LPAK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.766 174.700 0.110 0.000 1.109 6 T CA 0.000 62.103 62.100 0.005 0.000 1.349 6 T CB 0.000 68.786 68.868 -0.136 0.000 0.612 7 F N -0.411 119.462 119.950 -0.128 0.000 2.807 7 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 7 F C -1.345 174.344 175.800 -0.187 0.000 1.162 7 F CA -1.213 56.715 58.000 -0.121 0.000 0.910 7 F CB 0.808 39.793 39.000 -0.026 0.000 1.314 7 F HN 0.599 nan 8.300 nan 0.000 0.454 8 H N 1.667 120.828 119.070 0.152 0.000 2.668 8 H HA 0.565 5.121 4.556 -0.000 0.000 0.303 8 H C 0.368 175.761 175.328 0.109 0.000 1.074 8 H CA 0.374 56.438 56.048 0.026 0.000 1.406 8 H CB 1.886 31.684 29.762 0.060 0.000 1.442 8 H HN 0.919 nan 8.280 nan 0.000 0.482 9 A N 3.482 126.309 122.820 0.012 0.000 2.030 9 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 9 A C 1.028 178.671 177.584 0.098 0.000 1.164 9 A CA 0.205 52.292 52.037 0.084 0.000 0.697 9 A CB 0.353 19.317 19.000 -0.059 0.000 0.827 9 A HN 0.465 nan 8.150 nan 0.000 0.457 10 S N 0.410 116.159 115.700 0.082 0.000 2.508 10 S HA 0.589 5.059 4.470 -0.001 0.000 0.284 10 S C 0.263 174.898 174.600 0.058 0.000 1.192 10 S CA -0.264 57.973 58.200 0.061 0.000 1.070 10 S CB 1.326 64.551 63.200 0.041 0.000 1.004 10 S HN 0.668 nan 8.310 nan 0.000 0.493 11 A N 2.588 125.425 122.820 0.029 0.000 2.511 11 A HA 0.278 4.597 4.320 -0.001 0.000 0.242 11 A C 0.197 177.765 177.584 -0.027 0.000 1.069 11 A CA -0.397 51.641 52.037 0.002 0.000 0.763 11 A CB -0.189 18.809 19.000 -0.004 0.000 1.001 11 A HN 0.797 nan 8.150 nan 0.000 0.498 12 L N 3.514 124.700 121.223 -0.063 0.000 2.700 12 L HA 0.124 4.464 4.340 -0.001 0.000 0.276 12 L C 1.270 178.109 176.870 -0.052 0.000 1.200 12 L CA 1.235 56.023 54.840 -0.087 0.000 0.951 12 L CB -0.442 41.555 42.059 -0.103 0.000 1.226 12 L HN 0.903 nan 8.230 nan 0.000 0.489 13 T N 1.778 116.308 114.554 -0.040 0.000 2.788 13 T HA 0.187 4.536 4.350 -0.001 0.000 0.287 13 T C 1.189 175.876 174.700 -0.023 0.000 1.007 13 T CA 0.044 62.130 62.100 -0.024 0.000 1.005 13 T CB 0.647 69.507 68.868 -0.012 0.000 1.012 13 T HN 0.757 nan 8.240 nan 0.000 0.530 14 R N 0.055 120.547 120.500 -0.013 0.000 2.115 14 R HA -0.019 4.320 4.340 -0.001 0.000 0.230 14 R C 2.067 178.366 176.300 -0.001 0.000 1.111 14 R CA 1.167 57.263 56.100 -0.007 0.000 0.976 14 R CB -0.495 29.805 30.300 0.001 0.000 0.870 14 R HN 0.657 nan 8.270 nan 0.000 0.445 15 S N 0.109 115.810 115.700 0.001 0.000 2.607 15 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 15 S C 0.595 175.195 174.600 -0.000 0.000 0.969 15 S CA 0.468 58.672 58.200 0.005 0.000 0.927 15 S CB 0.162 63.367 63.200 0.008 0.000 0.772 15 S HN 0.420 nan 8.310 nan 0.000 0.533 16 E N 0.084 120.279 120.200 -0.010 0.000 2.399 16 E HA 0.180 4.529 4.350 -0.001 0.000 0.206 16 E C 2.011 178.597 176.600 -0.023 0.000 0.812 16 E CA -0.188 56.201 56.400 -0.018 0.000 1.138 16 E CB 0.136 29.818 29.700 -0.031 0.000 1.140 16 E HN 0.171 nan 8.360 nan 0.000 0.536 17 R N 1.066 121.550 120.500 -0.026 0.000 2.073 17 R HA -0.067 4.273 4.340 -0.001 0.000 0.229 17 R C 1.943 178.235 176.300 -0.014 0.000 1.120 17 R CA 1.763 57.845 56.100 -0.029 0.000 0.967 17 R CB -0.109 30.169 30.300 -0.036 0.000 0.862 17 R HN 0.033 nan 8.270 nan 0.000 0.436 18 T N 0.768 115.321 114.554 -0.002 0.000 2.684 18 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 18 T C 1.558 176.266 174.700 0.013 0.000 1.036 18 T CA 1.730 63.837 62.100 0.012 0.000 1.148 18 T CB -0.198 68.683 68.868 0.021 0.000 0.863 18 T HN 0.425 nan 8.240 nan 0.000 0.436 19 E N 0.564 120.768 120.200 0.008 0.000 2.017 19 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 19 E C 2.202 178.805 176.600 0.006 0.000 0.997 19 E CA 0.966 57.371 56.400 0.009 0.000 0.804 19 E CB -0.205 29.498 29.700 0.006 0.000 0.757 19 E HN 0.406 nan 8.360 nan 0.000 0.448 20 L N 0.249 121.470 121.223 -0.003 0.000 2.131 20 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 20 L C 2.438 179.307 176.870 -0.001 0.000 1.092 20 L CA 0.781 55.618 54.840 -0.005 0.000 0.759 20 L CB -0.278 41.770 42.059 -0.019 0.000 0.903 20 L HN 0.058 nan 8.230 nan 0.000 0.435 21 R N 0.629 121.129 120.500 -0.001 0.000 2.280 21 R HA 0.032 4.371 4.340 -0.001 0.000 0.195 21 R C 0.505 176.818 176.300 0.023 0.000 0.935 21 R CA 0.274 56.378 56.100 0.006 0.000 1.033 21 R CB -0.952 29.346 30.300 -0.004 0.000 0.964 21 R HN 0.548 nan 8.270 nan 0.000 0.489 22 N N 1.658 120.371 118.700 0.022 0.000 2.707 22 N HA -0.281 4.459 4.740 -0.001 0.000 0.253 22 N C -0.997 174.538 175.510 0.041 0.000 0.998 22 N CA 1.277 54.344 53.050 0.029 0.000 0.751 22 N CB -1.434 37.070 38.487 0.027 0.000 0.920 22 N HN 0.625 nan 8.380 nan 0.000 0.539 23 Q N -1.920 117.907 119.800 0.045 0.000 2.545 23 Q HA 0.504 4.844 4.340 -0.001 0.000 0.273 23 Q C -1.345 174.691 176.000 0.060 0.000 0.975 23 Q CA -1.097 54.742 55.803 0.060 0.000 0.876 23 Q CB 1.061 29.843 28.738 0.072 0.000 1.472 23 Q HN 0.238 nan 8.270 nan 0.000 0.389 24 R N 0.290 120.833 120.500 0.071 0.000 2.583 24 R HA 0.709 5.049 4.340 -0.001 0.000 0.268 24 R C -0.014 176.318 176.300 0.053 0.000 1.101 24 R CA -0.165 55.973 56.100 0.063 0.000 1.180 24 R CB 1.062 31.414 30.300 0.086 0.000 1.128 24 R HN 0.764 nan 8.270 nan 0.000 0.568 25 G N 1.126 109.949 108.800 0.038 0.000 2.461 25 G HA2 0.628 4.588 3.960 -0.001 0.000 0.323 25 G HA3 0.628 4.588 3.960 -0.001 0.000 0.323 25 G C -0.974 173.940 174.900 0.024 0.000 1.229 25 G CA -0.615 44.518 45.100 0.054 0.000 0.941 25 G HN 0.517 nan 8.290 nan 0.000 0.477 26 L N -1.250 119.996 121.223 0.039 0.000 2.892 26 L HA 0.861 5.201 4.340 -0.001 0.000 0.269 26 L C -0.718 176.199 176.870 0.079 0.000 1.058 26 L CA -1.127 53.719 54.840 0.010 0.000 0.923 26 L CB 1.594 43.520 42.059 -0.221 0.000 1.518 26 L HN 0.352 nan 8.230 nan 0.000 0.402 27 T N 1.342 115.932 114.554 0.060 0.000 2.829 27 T HA 0.688 5.037 4.350 -0.001 0.000 0.280 27 T C -0.483 174.130 174.700 -0.146 0.000 0.999 27 T CA -0.144 61.973 62.100 0.028 0.000 0.983 27 T CB 1.373 70.300 68.868 0.099 0.000 0.968 27 T HN 0.464 nan 8.240 nan 0.000 0.446 28 I N 2.877 123.385 120.570 -0.102 0.000 2.371 28 I HA 0.256 4.425 4.170 -0.001 0.000 0.282 28 I C -0.533 175.509 176.117 -0.125 0.000 1.031 28 I CA -0.663 60.565 61.300 -0.121 0.000 1.180 28 I CB 0.805 38.774 38.000 -0.052 0.000 1.336 28 I HN 0.501 nan 8.210 nan 0.000 0.467 29 W N 8.368 129.412 121.300 -0.427 0.000 2.357 29 W HA 0.338 4.998 4.660 -0.001 0.000 0.317 29 W C -1.448 174.995 176.519 -0.127 0.000 1.101 29 W CA -0.719 56.450 57.345 -0.293 0.000 1.380 29 W CB 1.072 30.238 29.460 -0.490 0.000 1.266 29 W HN 0.218 nan 8.180 nan 0.000 0.419 30 L N 4.900 126.030 121.223 -0.156 0.000 2.350 30 L HA 0.400 4.740 4.340 -0.001 0.000 0.275 30 L C 0.659 177.580 176.870 0.084 0.000 1.099 30 L CA 0.232 55.059 54.840 -0.022 0.000 0.808 30 L CB 1.389 43.383 42.059 -0.108 0.000 1.149 30 L HN 0.338 nan 8.230 nan 0.000 0.442 31 T N 1.260 115.965 114.554 0.252 0.000 2.933 31 T HA 0.861 5.211 4.350 -0.001 0.000 0.305 31 T C -0.649 174.268 174.700 0.362 0.000 1.092 31 T CA 0.001 62.318 62.100 0.363 0.000 1.008 31 T CB 1.434 70.587 68.868 0.475 0.000 1.102 31 T HN 0.977 nan 8.240 nan 0.000 0.469 32 G N 2.518 111.478 108.800 0.268 0.000 2.328 32 G HA2 0.392 4.351 3.960 -0.001 0.000 0.299 32 G HA3 0.392 4.351 3.960 -0.001 0.000 0.299 32 G C -1.456 173.292 174.900 -0.255 0.000 1.435 32 G CA -0.958 44.113 45.100 -0.048 0.000 0.865 32 G HN 0.888 nan 8.290 nan 0.000 0.601 33 L N 0.623 121.590 121.223 -0.426 0.000 2.479 33 L HA 0.364 4.703 4.340 -0.001 0.000 0.270 33 L C 1.598 178.431 176.870 -0.060 0.000 1.236 33 L CA -0.126 54.568 54.840 -0.243 0.000 0.823 33 L CB 0.686 42.661 42.059 -0.140 0.000 1.098 33 L HN 0.594 nan 8.230 nan 0.000 0.500 34 S N 1.125 116.805 115.700 -0.033 0.000 2.549 34 S HA 0.293 4.763 4.470 -0.001 0.000 0.286 34 S C 0.837 175.569 174.600 0.219 0.000 1.314 34 S CA 0.156 58.376 58.200 0.034 0.000 1.062 34 S CB 0.300 63.459 63.200 -0.068 0.000 0.865 34 S HN 1.014 nan 8.310 nan 0.000 0.498 35 A N 2.741 125.648 122.820 0.144 0.000 3.021 35 A HA -0.180 4.140 4.320 -0.001 0.000 0.257 35 A C 1.571 179.185 177.584 0.050 0.000 1.277 35 A CA 1.461 53.573 52.037 0.124 0.000 1.012 35 A CB -2.897 16.236 19.000 0.223 0.000 1.147 35 A HN 1.777 nan 8.150 nan 0.000 0.861 36 S N -1.560 114.152 115.700 0.021 0.000 2.489 36 S HA 0.379 4.849 4.470 -0.001 0.000 0.228 36 S C 2.148 176.739 174.600 -0.015 0.000 0.995 36 S CA 1.394 59.587 58.200 -0.011 0.000 0.934 36 S CB -0.024 63.150 63.200 -0.043 0.000 0.771 36 S HN 2.556 nan 8.310 nan 0.000 0.522 37 G N 1.220 110.008 108.800 -0.020 0.000 2.135 37 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.183 37 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.183 37 G C 0.604 175.473 174.900 -0.052 0.000 1.004 37 G CA 0.173 45.254 45.100 -0.033 0.000 0.677 37 G HN 0.475 nan 8.290 nan 0.000 0.512 38 K N 0.377 120.739 120.400 -0.064 0.000 2.032 38 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 38 K C 2.658 179.181 176.600 -0.127 0.000 1.048 38 K CA 1.649 57.880 56.287 -0.093 0.000 0.927 38 K CB -0.299 32.133 32.500 -0.114 0.000 0.712 38 K HN 0.292 nan 8.250 nan 0.000 0.441 39 S N 0.210 115.826 115.700 -0.140 0.000 2.368 39 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 39 S C 1.913 176.443 174.600 -0.116 0.000 1.030 39 S CA 1.755 59.860 58.200 -0.159 0.000 0.999 39 S CB -0.323 62.783 63.200 -0.157 0.000 0.844 39 S HN 0.298 nan 8.310 nan 0.000 0.459 40 T N 2.977 117.481 114.554 -0.084 0.000 2.746 40 T HA -0.003 4.347 4.350 -0.001 0.000 0.267 40 T C 1.707 176.373 174.700 -0.057 0.000 1.039 40 T CA 1.020 63.083 62.100 -0.061 0.000 1.142 40 T CB -0.263 68.576 68.868 -0.048 0.000 0.866 40 T HN 0.202 nan 8.240 nan 0.000 0.444 41 L N 1.064 122.249 121.223 -0.063 0.000 2.046 41 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 41 L C 2.960 179.791 176.870 -0.064 0.000 1.077 41 L CA 1.793 56.599 54.840 -0.055 0.000 0.747 41 L CB -1.754 40.273 42.059 -0.053 0.000 0.896 41 L HN 0.254 nan 8.230 nan 0.000 0.432 42 A N -0.462 122.299 122.820 -0.098 0.000 1.883 42 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 42 A C 2.467 179.986 177.584 -0.109 0.000 1.186 42 A CA 1.973 53.934 52.037 -0.127 0.000 0.624 42 A CB -0.849 18.036 19.000 -0.192 0.000 0.822 42 A HN 0.212 nan 8.150 nan 0.000 0.444 43 V N 0.130 119.989 119.914 -0.091 0.000 2.255 43 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 43 V C 2.688 178.818 176.094 0.059 0.000 1.051 43 V CA 2.590 64.864 62.300 -0.044 0.000 1.018 43 V CB -0.736 31.078 31.823 -0.016 0.000 0.641 43 V HN 0.751 nan 8.190 nan 0.000 0.445 44 E N 0.208 120.437 120.200 0.049 0.000 2.072 44 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 44 E C 1.920 178.555 176.600 0.057 0.000 0.985 44 E CA 1.365 57.806 56.400 0.068 0.000 0.801 44 E CB -0.513 29.189 29.700 0.004 0.000 0.750 44 E HN 0.409 nan 8.360 nan 0.000 0.452 45 L N 1.194 122.422 121.223 0.008 0.000 2.046 45 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 45 L C 2.262 179.129 176.870 -0.005 0.000 1.077 45 L CA 2.404 57.244 54.840 -0.001 0.000 0.747 45 L CB -0.755 41.290 42.059 -0.023 0.000 0.896 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 E N -1.675 118.500 120.200 -0.043 0.000 2.077 46 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 46 E C 2.153 178.711 176.600 -0.071 0.000 0.989 46 E CA 1.111 57.457 56.400 -0.090 0.000 0.800 46 E CB -0.183 29.411 29.700 -0.176 0.000 0.746 46 E HN 0.639 nan 8.360 nan 0.000 0.452 47 H N 0.647 119.687 119.070 -0.050 0.000 2.267 47 H HA -0.139 4.417 4.556 -0.001 0.000 0.297 47 H C 2.309 177.622 175.328 -0.024 0.000 1.080 47 H CA 1.937 57.963 56.048 -0.036 0.000 1.278 47 H CB -0.143 29.598 29.762 -0.036 0.000 1.365 47 H HN 0.351 nan 8.280 nan 0.000 0.489 48 Q N 0.112 119.986 119.800 0.122 0.000 2.061 48 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 48 Q C 2.742 178.768 176.000 0.043 0.000 0.984 48 Q CA 1.143 56.984 55.803 0.063 0.000 0.846 48 Q CB -0.075 28.688 28.738 0.042 0.000 0.902 48 Q HN 0.403 nan 8.270 nan 0.000 0.421 49 L N -0.294 120.948 121.223 0.031 0.000 2.056 49 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 49 L C 2.326 179.210 176.870 0.024 0.000 1.078 49 L CA 0.746 55.603 54.840 0.028 0.000 0.749 49 L CB -0.353 41.719 42.059 0.022 0.000 0.901 49 L HN 0.097 nan 8.230 nan 0.000 0.433 50 V N -0.394 119.523 119.914 0.005 0.000 2.302 50 V HA -0.210 3.909 4.120 -0.001 0.000 0.243 50 V C 2.562 178.666 176.094 0.018 0.000 1.036 50 V CA 1.772 64.069 62.300 -0.005 0.000 1.020 50 V CB -0.515 31.275 31.823 -0.055 0.000 0.657 50 V HN 0.414 nan 8.190 nan 0.000 0.453 51 R N 0.228 120.748 120.500 0.034 0.000 2.052 51 R HA -0.118 4.222 4.340 -0.001 0.000 0.224 51 R C 2.131 178.454 176.300 0.038 0.000 1.165 51 R CA 1.899 58.026 56.100 0.045 0.000 0.939 51 R CB -0.487 29.858 30.300 0.076 0.000 0.834 51 R HN 0.490 nan 8.270 nan 0.000 0.435 52 D N 0.216 120.640 120.400 0.039 0.000 2.117 52 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 52 D C 1.737 178.053 176.300 0.028 0.000 0.987 52 D CA 1.015 55.033 54.000 0.029 0.000 0.829 52 D CB -0.068 40.747 40.800 0.026 0.000 0.961 52 D HN 0.172 nan 8.370 nan 0.000 0.460 53 R N -0.267 120.252 120.500 0.032 0.000 2.334 53 R HA 0.145 4.485 4.340 -0.001 0.000 0.216 53 R C 0.972 177.295 176.300 0.038 0.000 0.905 53 R CA 0.489 56.609 56.100 0.034 0.000 1.064 53 R CB -0.476 29.848 30.300 0.039 0.000 1.046 53 R HN 0.161 nan 8.270 nan 0.000 0.508 54 R N 0.275 120.798 120.500 0.037 0.000 3.641 54 R HA -0.150 4.190 4.340 -0.001 0.000 0.286 54 R C 0.415 176.747 176.300 0.054 0.000 1.153 54 R CA 1.172 57.296 56.100 0.041 0.000 0.775 54 R CB -3.314 nan 30.300 nan 0.000 1.215 54 R HN 0.233 nan 8.270 nan 0.000 0.474 55 V N -4.230 115.720 119.914 0.060 0.000 3.234 55 V HA 0.840 4.960 4.120 -0.001 0.000 0.317 55 V C 0.443 176.605 176.094 0.113 0.000 1.147 55 V CA -0.830 61.525 62.300 0.091 0.000 1.037 55 V CB 2.094 33.972 31.823 0.092 0.000 1.148 55 V HN 0.719 nan 8.190 nan 0.000 0.455 56 H N 0.575 119.681 119.070 0.060 0.000 2.594 56 H HA 0.785 5.341 4.556 -0.000 0.000 0.304 56 H C -0.152 175.235 175.328 0.098 0.000 1.068 56 H CA 0.601 56.696 56.048 0.078 0.000 1.308 56 H CB 0.749 30.561 29.762 0.083 0.000 1.409 56 H HN 1.235 nan 8.280 nan 0.000 0.460 57 A N 4.640 127.423 122.820 -0.062 0.000 2.515 57 A HA 0.555 4.874 4.320 -0.001 0.000 0.296 57 A C -2.124 175.448 177.584 -0.020 0.000 1.094 57 A CA -0.660 51.393 52.037 0.028 0.000 0.718 57 A CB 1.249 20.248 19.000 -0.001 0.000 1.307 57 A HN 0.672 nan 8.150 nan 0.000 0.408 58 Y N 0.363 120.546 120.300 -0.194 0.000 2.479 58 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 58 Y C -0.367 175.338 175.900 -0.326 0.000 1.055 58 Y CA -0.608 57.307 58.100 -0.308 0.000 1.023 58 Y CB 1.622 39.809 38.460 -0.455 0.000 1.287 58 Y HN 0.828 nan 8.280 nan 0.000 0.447 59 R N 6.179 126.151 120.500 -0.881 0.000 2.265 59 R HA 0.603 4.943 4.340 -0.001 0.000 0.319 59 R C -1.702 174.128 176.300 -0.783 0.000 1.006 59 R CA -0.472 55.219 56.100 -0.681 0.000 0.880 59 R CB 0.494 30.494 30.300 -0.501 0.000 1.077 59 R HN 0.799 nan 8.270 nan 0.000 0.454 60 L N 4.758 125.714 121.223 -0.446 0.000 2.277 60 L HA 0.375 4.715 4.340 -0.001 0.000 0.284 60 L C -0.147 176.594 176.870 -0.215 0.000 1.028 60 L CA -0.489 54.226 54.840 -0.210 0.000 0.835 60 L CB 1.158 43.218 42.059 0.000 0.000 1.215 60 L HN 0.659 nan 8.230 nan 0.000 0.425 61 D N 1.443 121.671 120.400 -0.287 0.000 2.712 61 D HA 0.352 4.992 4.640 -0.001 0.000 0.252 61 D C 0.950 177.067 176.300 -0.306 0.000 1.123 61 D CA -0.102 53.564 54.000 -0.555 0.000 1.109 61 D CB 2.102 42.655 40.800 -0.413 0.000 1.313 61 D HN 0.390 nan 8.370 nan 0.000 0.629 62 G N -0.163 108.445 108.800 -0.321 0.000 2.403 62 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 62 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 62 G C 0.972 175.828 174.900 -0.073 0.000 1.154 62 G CA 0.653 45.734 45.100 -0.031 0.000 0.784 62 G HN 0.448 nan 8.290 nan 0.000 0.538 63 D N 1.813 122.101 120.400 -0.187 0.000 2.137 63 D HA -0.180 4.460 4.640 -0.001 0.000 0.189 63 D C 2.252 178.447 176.300 -0.174 0.000 0.998 63 D CA 1.723 55.562 54.000 -0.269 0.000 0.839 63 D CB -0.396 40.267 40.800 -0.229 0.000 0.962 63 D HN 0.455 nan 8.370 nan 0.000 0.446 64 N N 0.561 119.216 118.700 -0.075 0.000 2.494 64 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 64 N C 1.470 177.040 175.510 0.100 0.000 1.076 64 N CA 0.467 53.532 53.050 0.025 0.000 0.908 64 N CB -0.034 38.482 38.487 0.048 0.000 0.967 64 N HN 0.249 nan 8.380 nan 0.000 0.449 65 I N 0.147 120.788 120.570 0.119 0.000 2.947 65 I HA 0.125 4.294 4.170 -0.001 0.000 0.263 65 I C 2.031 178.248 176.117 0.167 0.000 1.130 65 I CA 0.276 61.674 61.300 0.163 0.000 1.448 65 I CB -0.462 37.676 38.000 0.231 0.000 1.222 65 I HN 0.029 nan 8.210 nan 0.000 0.453 66 R N 0.516 121.134 120.500 0.197 0.000 2.152 66 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 66 R C 1.733 178.298 176.300 0.441 0.000 1.117 66 R CA 1.162 57.421 56.100 0.265 0.000 0.981 66 R CB -0.355 30.116 30.300 0.286 0.000 0.870 66 R HN 0.251 nan 8.270 nan 0.000 0.451 67 F N -1.092 118.893 119.950 0.058 0.000 2.749 67 F HA 0.267 4.794 4.527 -0.001 0.000 0.300 67 F C 1.823 177.650 175.800 0.044 0.000 1.103 67 F CA -0.095 57.934 58.000 0.048 0.000 1.342 67 F CB -0.189 38.839 39.000 0.046 0.000 1.098 67 F HN -0.006 nan 8.300 nan 0.000 0.586 68 G N -0.556 108.386 108.800 0.235 0.000 2.887 68 G HA2 0.144 4.103 3.960 -0.001 0.000 0.210 68 G HA3 0.144 4.103 3.960 -0.001 0.000 0.210 68 G C 1.107 176.071 174.900 0.106 0.000 1.964 68 G CA 0.152 45.341 45.100 0.149 0.000 0.738 68 G HN 0.047 nan 8.290 nan 0.000 0.790 69 L N 1.011 122.294 121.223 0.099 0.000 2.034 69 L HA -0.062 4.278 4.340 -0.001 0.000 0.217 69 L C 1.185 178.084 176.870 0.049 0.000 1.077 69 L CA 2.042 56.925 54.840 0.072 0.000 0.769 69 L CB -0.549 41.557 42.059 0.078 0.000 0.890 69 L HN 0.254 nan 8.230 nan 0.000 0.435 70 N N -0.464 118.266 118.700 0.051 0.000 2.279 70 N HA 0.034 4.773 4.740 -0.001 0.000 0.226 70 N C 1.158 176.687 175.510 0.032 0.000 1.126 70 N CA 0.412 53.473 53.050 0.019 0.000 0.846 70 N CB -0.018 38.455 38.487 -0.023 0.000 1.050 70 N HN 0.592 nan 8.380 nan 0.000 0.502 71 K N 0.337 120.769 120.400 0.054 0.000 2.280 71 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 71 K C 0.555 177.159 176.600 0.008 0.000 1.047 71 K CA 1.352 57.664 56.287 0.042 0.000 0.942 71 K CB 0.017 32.533 32.500 0.026 0.000 0.739 71 K HN 0.039 nan 8.250 nan 0.000 0.457 72 D N 1.272 121.674 120.400 0.003 0.000 2.363 72 D HA -0.058 4.581 4.640 -0.001 0.000 0.220 72 D C 0.506 176.798 176.300 -0.013 0.000 0.994 72 D CA 0.212 54.208 54.000 -0.005 0.000 0.890 72 D CB -0.126 40.671 40.800 -0.004 0.000 0.906 72 D HN 0.257 nan 8.370 nan 0.000 0.530 73 L N 0.815 122.023 121.223 -0.025 0.000 2.275 73 L HA 0.527 4.866 4.340 -0.001 0.000 0.288 73 L C 1.327 178.157 176.870 -0.066 0.000 1.046 73 L CA -0.835 53.972 54.840 -0.055 0.000 0.805 73 L CB 1.850 43.853 42.059 -0.093 0.000 1.193 73 L HN -0.061 nan 8.230 nan 0.000 0.426 74 G N 1.231 110.007 108.800 -0.041 0.000 2.783 74 G HA2 0.190 4.150 3.960 -0.001 0.000 0.182 74 G HA3 0.190 4.150 3.960 -0.001 0.000 0.182 74 G C -0.222 174.641 174.900 -0.061 0.000 1.516 74 G CA -0.052 45.056 45.100 0.013 0.000 1.079 74 G HN 0.474 nan 8.290 nan 0.000 0.573 75 F N 0.814 120.797 119.950 0.055 0.000 2.764 75 F HA 0.292 4.819 4.527 -0.000 0.000 0.310 75 F C 1.654 177.492 175.800 0.063 0.000 1.124 75 F CA -0.568 57.470 58.000 0.063 0.000 1.252 75 F CB 0.264 39.307 39.000 0.071 0.000 1.010 75 F HN 0.371 nan 8.300 nan 0.000 0.518 76 S N -1.125 114.675 115.700 0.167 0.000 2.632 76 S HA -0.010 4.460 4.470 -0.001 0.000 0.254 76 S C 1.405 176.082 174.600 0.129 0.000 1.291 76 S CA -0.052 58.228 58.200 0.132 0.000 0.974 76 S CB 0.499 63.745 63.200 0.077 0.000 1.016 76 S HN 0.449 nan 8.310 nan 0.000 0.579 77 E N -0.230 120.031 120.200 0.102 0.000 2.250 77 E HA 0.119 4.469 4.350 -0.001 0.000 0.192 77 E C 2.106 178.736 176.600 0.050 0.000 0.986 77 E CA 0.578 57.039 56.400 0.102 0.000 0.849 77 E CB -0.453 29.291 29.700 0.074 0.000 0.797 77 E HN 0.735 nan 8.360 nan 0.000 0.482 78 A N 1.353 124.189 122.820 0.026 0.000 1.855 78 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 78 A C 1.752 179.335 177.584 -0.000 0.000 1.191 78 A CA 1.816 53.856 52.037 0.005 0.000 0.613 78 A CB -0.532 18.469 19.000 0.002 0.000 0.829 78 A HN 0.198 nan 8.150 nan 0.000 0.442 79 D N -0.911 119.487 120.400 -0.004 0.000 2.144 79 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 79 D C 2.057 178.319 176.300 -0.064 0.000 0.984 79 D CA 1.208 55.186 54.000 -0.038 0.000 0.834 79 D CB -0.264 40.506 40.800 -0.050 0.000 0.955 79 D HN 0.467 nan 8.370 nan 0.000 0.465 80 R N 0.386 120.871 120.500 -0.025 0.000 2.081 80 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 80 R C 1.789 178.107 176.300 0.030 0.000 1.131 80 R CA 1.410 57.507 56.100 -0.006 0.000 0.960 80 R CB -0.030 30.346 30.300 0.127 0.000 0.856 80 R HN 0.219 nan 8.270 nan 0.000 0.436 81 N N -0.371 118.354 118.700 0.041 0.000 2.142 81 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 81 N C 1.576 177.090 175.510 0.007 0.000 1.023 81 N CA 1.130 54.201 53.050 0.035 0.000 0.852 81 N CB -0.061 38.431 38.487 0.007 0.000 0.998 81 N HN 0.172 nan 8.380 nan 0.000 0.424 82 E N 1.504 121.696 120.200 -0.013 0.000 2.110 82 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 82 E C 1.537 178.114 176.600 -0.039 0.000 0.988 82 E CA 1.151 57.537 56.400 -0.022 0.000 0.804 82 E CB -0.234 29.450 29.700 -0.027 0.000 0.745 82 E HN 0.236 nan 8.360 nan 0.000 0.458 83 N N -0.224 118.434 118.700 -0.070 0.000 2.069 83 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 83 N C 1.556 176.991 175.510 -0.125 0.000 1.031 83 N CA 1.950 54.922 53.050 -0.131 0.000 0.852 83 N CB -0.161 38.212 38.487 -0.189 0.000 1.018 83 N HN 0.187 nan 8.380 nan 0.000 0.423 84 I N 0.597 121.146 120.570 -0.035 0.000 2.315 84 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 84 I C 2.438 178.623 176.117 0.113 0.000 1.117 84 I CA 0.874 62.225 61.300 0.085 0.000 1.404 84 I CB -1.194 36.907 38.000 0.169 0.000 1.071 84 I HN 0.351 nan 8.210 nan 0.000 0.419 85 R N 1.296 121.825 120.500 0.048 0.000 2.083 85 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 85 R C 2.484 178.819 176.300 0.058 0.000 1.137 85 R CA 1.463 57.588 56.100 0.042 0.000 0.951 85 R CB -0.049 30.257 30.300 0.010 0.000 0.851 85 R HN 0.287 nan 8.270 nan 0.000 0.434 86 R N 0.069 120.586 120.500 0.029 0.000 2.075 86 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 86 R C 2.421 178.761 176.300 0.065 0.000 1.126 86 R CA 1.626 57.746 56.100 0.033 0.000 0.963 86 R CB -0.411 29.891 30.300 0.003 0.000 0.858 86 R HN 0.294 nan 8.270 nan 0.000 0.435 87 I N 0.864 121.452 120.570 0.029 0.000 2.208 87 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 87 I C 2.621 178.895 176.117 0.262 0.000 1.097 87 I CA 1.359 62.683 61.300 0.039 0.000 1.363 87 I CB -0.376 37.485 38.000 -0.232 0.000 1.051 87 I HN 0.209 nan 8.210 nan 0.000 0.413 88 A N 0.164 123.210 122.820 0.376 0.000 1.898 88 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 88 A C 2.249 180.033 177.584 0.333 0.000 1.181 88 A CA 1.380 53.716 52.037 0.498 0.000 0.620 88 A CB -0.380 18.804 19.000 0.307 0.000 0.819 88 A HN 0.347 nan 8.150 nan 0.000 0.442 89 E N -0.096 120.214 120.200 0.184 0.000 2.072 89 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 89 E C 2.193 178.876 176.600 0.140 0.000 0.985 89 E CA 1.296 57.760 56.400 0.106 0.000 0.801 89 E CB -0.488 29.249 29.700 0.061 0.000 0.750 89 E HN 0.405 nan 8.360 nan 0.000 0.452 90 V N 1.717 121.744 119.914 0.190 0.000 2.343 90 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 90 V C 2.479 178.805 176.094 0.387 0.000 1.051 90 V CA 1.718 64.172 62.300 0.257 0.000 1.036 90 V CB -0.837 31.145 31.823 0.265 0.000 0.654 90 V HN 0.233 nan 8.190 nan 0.000 0.451 91 A N -0.097 122.956 122.820 0.388 0.000 1.908 91 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 91 A C 2.342 180.185 177.584 0.432 0.000 1.181 91 A CA 2.268 54.577 52.037 0.454 0.000 0.627 91 A CB -0.528 18.794 19.000 0.537 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.445 92 K N -0.325 120.224 120.400 0.248 0.000 2.103 92 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 92 K C 1.855 178.476 176.600 0.035 0.000 1.048 92 K CA 1.476 57.717 56.287 -0.077 0.000 0.930 92 K CB -0.317 32.006 32.500 -0.294 0.000 0.716 92 K HN 0.500 nan 8.250 nan 0.000 0.444 93 L N -0.232 121.039 121.223 0.080 0.000 2.056 93 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 93 L C 2.280 179.138 176.870 -0.020 0.000 1.078 93 L CA 1.139 55.978 54.840 -0.001 0.000 0.749 93 L CB -0.424 41.611 42.059 -0.040 0.000 0.901 93 L HN 0.131 nan 8.230 nan 0.000 0.433 94 F N 0.061 120.058 119.950 0.078 0.000 2.134 94 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 94 F C 2.597 178.448 175.800 0.085 0.000 1.097 94 F CA 1.408 59.464 58.000 0.093 0.000 1.264 94 F CB -0.590 38.510 39.000 0.165 0.000 1.001 94 F HN 0.010 nan 8.300 nan 0.000 0.479 95 A N -0.330 122.662 122.820 0.287 0.000 1.877 95 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 95 A C 1.866 179.509 177.584 0.098 0.000 1.186 95 A CA 2.118 54.273 52.037 0.196 0.000 0.620 95 A CB -1.153 17.986 19.000 0.232 0.000 0.822 95 A HN 0.392 nan 8.150 nan 0.000 0.443 96 D N 0.087 120.517 120.400 0.051 0.000 2.182 96 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 96 D C 1.955 178.244 176.300 -0.019 0.000 0.986 96 D CA 1.726 55.727 54.000 0.002 0.000 0.847 96 D CB -0.071 40.713 40.800 -0.027 0.000 0.942 96 D HN 0.483 nan 8.370 nan 0.000 0.467 97 S N -1.079 114.598 115.700 -0.037 0.000 2.650 97 S HA 0.015 4.485 4.470 -0.001 0.000 0.219 97 S C 0.463 175.033 174.600 -0.051 0.000 0.960 97 S CA 0.164 58.315 58.200 -0.082 0.000 0.925 97 S CB -0.504 62.592 63.200 -0.174 0.000 0.775 97 S HN 0.318 nan 8.310 nan 0.000 0.525 98 N N 0.389 119.092 118.700 0.005 0.000 2.780 98 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 98 N C -0.594 174.955 175.510 0.064 0.000 1.102 98 N CA 0.970 54.037 53.050 0.028 0.000 0.697 98 N CB -1.681 36.808 38.487 0.004 0.000 1.028 98 N HN 0.562 nan 8.380 nan 0.000 0.554 99 S N -0.476 115.303 115.700 0.132 0.000 2.664 99 S HA 0.749 5.218 4.470 -0.001 0.000 0.304 99 S C -0.260 174.487 174.600 0.245 0.000 1.099 99 S CA -0.823 57.537 58.200 0.266 0.000 1.003 99 S CB 1.084 64.574 63.200 0.485 0.000 1.092 99 S HN 0.222 nan 8.310 nan 0.000 0.525 100 I N 3.101 123.805 120.570 0.224 0.000 2.307 100 I HA 0.400 4.570 4.170 -0.001 0.000 0.289 100 I C 0.424 176.613 176.117 0.121 0.000 1.021 100 I CA -0.588 60.795 61.300 0.138 0.000 1.224 100 I CB 1.040 39.091 38.000 0.084 0.000 1.376 100 I HN 0.712 nan 8.210 nan 0.000 0.470 101 A N 8.032 130.927 122.820 0.125 0.000 2.327 101 A HA 0.755 5.075 4.320 -0.001 0.000 0.283 101 A C -0.374 177.194 177.584 -0.028 0.000 1.127 101 A CA -0.286 51.774 52.037 0.039 0.000 0.810 101 A CB 0.439 19.521 19.000 0.137 0.000 1.066 101 A HN 0.709 nan 8.150 nan 0.000 0.492 102 I N 2.258 122.754 120.570 -0.123 0.000 2.439 102 I HA 0.288 4.458 4.170 -0.001 0.000 0.283 102 I C 0.181 176.163 176.117 -0.225 0.000 1.023 102 I CA -0.263 60.942 61.300 -0.159 0.000 1.100 102 I CB 2.144 40.039 38.000 -0.174 0.000 1.238 102 I HN 0.729 nan 8.210 nan 0.000 0.445 103 T N 1.270 115.668 114.554 -0.260 0.000 2.829 103 T HA 0.466 4.815 4.350 -0.001 0.000 0.282 103 T C -0.080 174.344 174.700 -0.461 0.000 0.990 103 T CA -0.734 61.158 62.100 -0.348 0.000 1.028 103 T CB 1.814 70.335 68.868 -0.579 0.000 0.951 103 T HN 0.417 nan 8.240 nan 0.000 0.460 104 S N 2.711 118.058 115.700 -0.589 0.000 2.158 104 S HA 0.592 5.061 4.470 -0.001 0.000 0.160 104 S C -1.555 172.483 174.600 -0.937 0.000 1.693 104 S CA -0.818 57.008 58.200 -0.623 0.000 1.251 104 S CB -0.794 62.087 63.200 -0.533 0.000 1.153 104 S HN 0.585 nan 8.310 nan 0.000 0.439 105 F N 2.119 121.906 119.950 -0.272 0.000 2.565 105 F HA 0.535 5.062 4.527 -0.001 0.000 0.313 105 F C 1.256 177.052 175.800 -0.007 0.000 1.091 105 F CA -1.124 56.800 58.000 -0.127 0.000 0.915 105 F CB 1.116 40.032 39.000 -0.141 0.000 1.208 105 F HN 0.232 nan 8.300 nan 0.000 0.453 106 I N 0.929 121.619 120.570 0.201 0.000 2.145 106 I HA -0.339 3.830 4.170 -0.001 0.000 0.244 106 I C 1.132 177.440 176.117 0.319 0.000 1.075 106 I CA 1.635 63.055 61.300 0.200 0.000 1.332 106 I CB -0.605 37.467 38.000 0.120 0.000 1.033 106 I HN 0.797 nan 8.210 nan 0.000 0.410 107 S N -0.526 115.364 115.700 0.316 0.000 3.405 107 S HA -0.131 4.338 4.470 -0.001 0.000 0.373 107 S C -0.932 173.759 174.600 0.151 0.000 0.939 107 S CA 0.455 58.854 58.200 0.332 0.000 1.295 107 S CB -1.848 61.753 63.200 0.668 0.000 0.919 107 S HN 0.436 nan 8.310 nan 0.000 0.535 108 P HA -0.107 nan 4.420 nan 0.000 0.218 108 P C 0.210 177.156 177.300 -0.590 0.000 1.148 108 P CA 1.210 64.081 63.100 -0.382 0.000 0.822 108 P CB -0.141 31.297 31.700 -0.437 0.000 0.784 109 Y N 0.037 120.272 120.300 -0.108 0.000 2.327 109 Y HA 0.286 4.836 4.550 -0.001 0.000 0.336 109 Y C 2.140 177.951 175.900 -0.147 0.000 1.035 109 Y CA -0.590 57.432 58.100 -0.129 0.000 1.165 109 Y CB 0.263 38.683 38.460 -0.067 0.000 1.181 109 Y HN -0.239 nan 8.280 nan 0.000 0.494 110 R N 1.682 122.175 120.500 -0.012 0.000 2.091 110 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 110 R C 2.135 178.393 176.300 -0.070 0.000 1.136 110 R CA 1.847 57.898 56.100 -0.082 0.000 0.959 110 R CB 0.020 30.265 30.300 -0.092 0.000 0.856 110 R HN 0.660 nan 8.270 nan 0.000 0.437 111 K N 0.593 120.971 120.400 -0.036 0.000 2.032 111 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 111 K C 1.356 177.908 176.600 -0.081 0.000 1.048 111 K CA 2.055 58.302 56.287 -0.066 0.000 0.927 111 K CB 0.001 32.459 32.500 -0.071 0.000 0.712 111 K HN 0.108 nan 8.250 nan 0.000 0.441 112 D N 0.229 120.612 120.400 -0.028 0.000 2.097 112 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 112 D C 2.090 178.280 176.300 -0.183 0.000 0.989 112 D CA 1.111 55.083 54.000 -0.048 0.000 0.827 112 D CB -0.126 40.714 40.800 0.066 0.000 0.966 112 D HN 0.271 nan 8.370 nan 0.000 0.456 113 R N 0.604 120.982 120.500 -0.205 0.000 2.096 113 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 113 R C 1.663 177.689 176.300 -0.457 0.000 1.127 113 R CA 1.078 56.930 56.100 -0.413 0.000 0.968 113 R CB -0.128 30.017 30.300 -0.259 0.000 0.861 113 R HN 0.181 nan 8.270 nan 0.000 0.440 114 D N -0.278 119.943 120.400 -0.299 0.000 2.144 114 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 114 D C 1.780 177.887 176.300 -0.321 0.000 0.978 114 D CA 1.321 55.145 54.000 -0.293 0.000 0.833 114 D CB -0.329 40.362 40.800 -0.181 0.000 0.961 114 D HN 0.128 nan 8.370 nan 0.000 0.470 115 T N 0.734 115.132 114.554 -0.260 0.000 2.746 115 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 115 T C 2.038 176.568 174.700 -0.282 0.000 1.039 115 T CA 1.480 63.451 62.100 -0.215 0.000 1.142 115 T CB -0.320 68.461 68.868 -0.145 0.000 0.866 115 T HN 0.191 nan 8.240 nan 0.000 0.444 116 A N 1.908 124.485 122.820 -0.406 0.000 1.883 116 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 116 A C 2.302 179.477 177.584 -0.682 0.000 1.186 116 A CA 2.046 53.798 52.037 -0.476 0.000 0.624 116 A CB -0.672 17.816 19.000 -0.854 0.000 0.822 116 A HN 0.446 nan 8.150 nan 0.000 0.444 117 R N -0.459 119.284 120.500 -1.260 0.000 2.081 117 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 117 R C 2.342 178.332 176.300 -0.518 0.000 1.131 117 R CA 1.810 57.025 56.100 -1.476 0.000 0.960 117 R CB -0.355 29.210 30.300 -1.224 0.000 0.856 117 R HN 0.727 nan 8.270 nan 0.000 0.436 118 Q N 0.445 120.035 119.800 -0.350 0.000 2.030 118 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 118 Q C 2.142 178.083 176.000 -0.097 0.000 0.986 118 Q CA 2.059 57.757 55.803 -0.175 0.000 0.843 118 Q CB -0.344 28.305 28.738 -0.148 0.000 0.904 118 Q HN 0.401 nan 8.270 nan 0.000 0.420 119 L N -2.240 118.933 121.223 -0.082 0.000 2.450 119 L HA -0.098 4.242 4.340 -0.001 0.000 0.224 119 L C 1.721 178.564 176.870 -0.045 0.000 1.149 119 L CA 1.727 56.536 54.840 -0.051 0.000 0.816 119 L CB -0.662 41.367 42.059 -0.050 0.000 0.932 119 L HN 0.174 nan 8.230 nan 0.000 0.449 120 H N 0.250 119.275 119.070 -0.074 0.000 2.361 120 H HA 0.114 4.670 4.556 -0.001 0.000 0.308 120 H C 1.660 176.996 175.328 0.013 0.000 1.053 120 H CA 1.489 57.547 56.048 0.016 0.000 1.377 120 H CB 0.445 30.275 29.762 0.113 0.000 1.434 120 H HN 0.523 nan 8.280 nan 0.000 0.548 121 E N 0.972 121.240 120.200 0.115 0.000 2.033 121 E HA -0.004 4.346 4.350 -0.001 0.000 0.189 121 E C 1.147 177.765 176.600 0.030 0.000 0.979 121 E CA 0.160 56.603 56.400 0.070 0.000 0.802 121 E CB 0.196 29.923 29.700 0.045 0.000 0.763 121 E HN -0.015 nan 8.360 nan 0.000 0.449 130 G N 2.256 111.086 108.800 0.049 0.000 2.531 130 G HA2 0.703 4.662 3.960 -0.001 0.000 0.281 130 G HA3 0.703 4.662 3.960 -0.001 0.000 0.281 130 G C -0.654 174.291 174.900 0.075 0.000 1.382 130 G CA -0.861 44.271 45.100 0.054 0.000 1.045 130 G HN 0.798 nan 8.290 nan 0.000 0.533 131 L N 0.905 122.189 121.223 0.101 0.000 2.307 131 L HA 0.329 4.669 4.340 -0.001 0.000 0.282 131 L C -2.127 174.852 176.870 0.182 0.000 1.051 131 L CA -1.649 53.272 54.840 0.135 0.000 0.804 131 L CB 2.135 44.295 42.059 0.168 0.000 1.197 131 L HN 0.235 nan 8.230 nan 0.000 0.431 132 P HA 0.024 nan 4.420 nan 0.000 0.268 132 P C -1.201 176.171 177.300 0.120 0.000 1.204 132 P CA 0.191 63.313 63.100 0.038 0.000 0.768 132 P CB 0.260 31.756 31.700 -0.341 0.000 0.842 133 F N 4.383 124.332 119.950 -0.003 0.000 2.434 133 F HA 0.361 4.888 4.527 -0.001 0.000 0.355 133 F C -0.891 174.922 175.800 0.022 0.000 1.115 133 F CA -0.822 57.136 58.000 -0.069 0.000 1.010 133 F CB 1.038 39.948 39.000 -0.151 0.000 1.234 133 F HN -0.064 nan 8.300 nan 0.000 0.439 134 V N 6.009 125.760 119.914 -0.271 0.000 2.288 134 V HA 0.165 4.284 4.120 -0.001 0.000 0.266 134 V C 0.056 175.997 176.094 -0.255 0.000 1.048 134 V CA -0.618 61.620 62.300 -0.103 0.000 0.842 134 V CB 0.832 32.704 31.823 0.083 0.000 1.064 134 V HN 0.706 nan 8.190 nan 0.000 0.472 135 E N 4.151 124.250 120.200 -0.168 0.000 2.217 135 E HA 0.343 4.693 4.350 -0.001 0.000 0.279 135 E C -1.011 175.600 176.600 0.018 0.000 1.068 135 E CA -0.313 56.059 56.400 -0.046 0.000 0.882 135 E CB 1.115 30.887 29.700 0.120 0.000 1.039 135 E HN 0.487 nan 8.360 nan 0.000 0.418 136 V N 6.255 126.213 119.914 0.074 0.000 2.357 136 V HA 0.082 4.202 4.120 -0.001 0.000 0.284 136 V C -0.664 175.557 176.094 0.212 0.000 1.018 136 V CA -0.875 61.482 62.300 0.094 0.000 0.841 136 V CB 0.694 32.547 31.823 0.049 0.000 0.991 136 V HN 0.599 nan 8.190 nan 0.000 0.437 137 Y N 5.689 126.022 120.300 0.056 0.000 2.504 137 Y HA 0.422 4.972 4.550 -0.001 0.000 0.351 137 Y C 0.061 176.020 175.900 0.098 0.000 0.988 137 Y CA -1.143 57.000 58.100 0.072 0.000 1.239 137 Y CB 1.154 39.587 38.460 -0.044 0.000 1.128 137 Y HN 0.401 nan 8.280 nan 0.000 0.525 138 V N 7.243 127.281 119.914 0.207 0.000 2.313 138 V HA 0.070 4.190 4.120 -0.001 0.000 0.252 138 V C -0.125 175.872 176.094 -0.163 0.000 1.112 138 V CA -0.426 61.875 62.300 0.002 0.000 0.984 138 V CB 0.169 32.003 31.823 0.019 0.000 1.157 138 V HN 0.633 nan 8.190 nan 0.000 0.493 139 D N 4.572 124.724 120.400 -0.413 0.000 2.274 139 D HA 0.540 5.179 4.640 -0.001 0.000 0.239 139 D C -0.463 175.801 176.300 -0.061 0.000 1.104 139 D CA -0.126 53.539 54.000 -0.558 0.000 0.840 139 D CB 1.770 41.947 40.800 -1.040 0.000 1.100 139 D HN 0.427 nan 8.370 nan 0.000 0.477 140 V N 1.370 121.254 119.914 -0.050 0.000 2.971 140 V HA 0.738 4.858 4.120 -0.001 0.000 0.309 140 V C -2.800 173.213 176.094 -0.135 0.000 1.130 140 V CA -2.174 60.118 62.300 -0.014 0.000 0.964 140 V CB 1.622 33.449 31.823 0.007 0.000 1.029 140 V HN 0.364 nan 8.190 nan 0.000 0.427 141 P HA 0.213 nan 4.420 nan 0.000 0.272 141 P C 0.902 178.122 177.300 -0.133 0.000 1.223 141 P CA -0.012 62.982 63.100 -0.177 0.000 0.784 141 P CB 1.323 32.873 31.700 -0.251 0.000 0.923 142 V N 2.155 122.026 119.914 -0.073 0.000 2.469 142 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 142 V C 1.646 177.651 176.094 -0.150 0.000 1.064 142 V CA 2.157 64.418 62.300 -0.064 0.000 1.066 142 V CB -0.919 30.919 31.823 0.025 0.000 0.667 142 V HN 0.522 nan 8.190 nan 0.000 0.461 143 E N -0.298 119.822 120.200 -0.134 0.000 2.110 143 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 143 E C 2.105 178.596 176.600 -0.182 0.000 0.988 143 E CA 1.593 57.904 56.400 -0.148 0.000 0.804 143 E CB -0.362 29.269 29.700 -0.115 0.000 0.745 143 E HN 0.550 nan 8.360 nan 0.000 0.458 144 V N 0.852 120.655 119.914 -0.184 0.000 2.307 144 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 144 V C 2.208 178.196 176.094 -0.177 0.000 1.045 144 V CA 1.746 63.949 62.300 -0.163 0.000 1.024 144 V CB -0.767 30.956 31.823 -0.165 0.000 0.651 144 V HN 0.370 nan 8.190 nan 0.000 0.449 145 A N -0.627 122.062 122.820 -0.219 0.000 1.877 145 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 145 A C 2.204 179.454 177.584 -0.558 0.000 1.186 145 A CA 1.874 53.748 52.037 -0.273 0.000 0.620 145 A CB -0.514 18.369 19.000 -0.194 0.000 0.822 145 A HN 0.581 nan 8.150 nan 0.000 0.443 146 E N -0.671 119.081 120.200 -0.746 0.000 2.118 146 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 146 E C 2.039 178.446 176.600 -0.321 0.000 0.992 146 E CA 1.138 57.098 56.400 -0.734 0.000 0.804 146 E CB -0.091 29.331 29.700 -0.463 0.000 0.741 146 E HN 0.550 nan 8.360 nan 0.000 0.458 147 Q N -0.091 119.577 119.800 -0.220 0.000 2.378 147 Q HA -0.024 4.315 4.340 -0.001 0.000 0.205 147 Q C 1.884 177.828 176.000 -0.093 0.000 0.954 147 Q CA 0.607 56.334 55.803 -0.125 0.000 0.901 147 Q CB 0.114 28.793 28.738 -0.098 0.000 0.981 147 Q HN 0.260 nan 8.270 nan 0.000 0.483 148 R N 0.567 121.004 120.500 -0.105 0.000 2.052 148 R HA -0.054 4.286 4.340 -0.001 0.000 0.224 148 R C 0.457 176.746 176.300 -0.018 0.000 1.149 148 R CA 0.463 56.532 56.100 -0.051 0.000 0.962 148 R CB -0.216 30.060 30.300 -0.039 0.000 0.856 148 R HN 0.070 nan 8.270 nan 0.000 0.433 149 D N 0.455 120.856 120.400 0.002 0.000 2.813 149 D HA -0.100 4.539 4.640 -0.001 0.000 0.218 149 D C -1.402 174.943 176.300 0.075 0.000 1.240 149 D CA 0.151 54.221 54.000 0.117 0.000 0.644 149 D CB 0.135 40.994 40.800 0.098 0.000 0.966 149 D HN 0.234 nan 8.370 nan 0.000 0.398 150 P HA -0.181 nan 4.420 nan 0.000 0.218 150 P C 0.656 177.975 177.300 0.031 0.000 1.148 150 P CA 1.248 64.368 63.100 0.034 0.000 0.822 150 P CB 0.180 31.896 31.700 0.026 0.000 0.784 151 K N -1.504 118.923 120.400 0.045 0.000 2.373 151 K HA 0.317 4.636 4.320 -0.001 0.000 0.202 151 K C 1.067 177.674 176.600 0.013 0.000 1.025 151 K CA 0.453 56.756 56.287 0.026 0.000 1.115 151 K CB 0.138 32.655 32.500 0.028 0.000 0.858 151 K HN 0.101 nan 8.250 nan 0.000 0.525 152 G N 1.814 110.629 108.800 0.024 0.000 2.153 152 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 152 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 152 G C 0.720 175.582 174.900 -0.063 0.000 0.994 152 G CA 0.282 45.381 45.100 -0.002 0.000 0.698 152 G HN 0.258 nan 8.290 nan 0.000 0.521 153 L N -1.754 119.414 121.223 -0.091 0.000 2.141 153 L HA -0.009 4.330 4.340 -0.001 0.000 0.209 153 L C 2.554 179.035 176.870 -0.649 0.000 1.094 153 L CA 1.346 55.986 54.840 -0.333 0.000 0.763 153 L CB -0.438 41.466 42.059 -0.259 0.000 0.908 153 L HN 0.321 nan 8.230 nan 0.000 0.437 154 Y N 0.409 120.488 120.300 -0.369 0.000 2.181 154 Y HA -0.272 4.277 4.550 -0.001 0.000 0.288 154 Y C 2.757 178.495 175.900 -0.271 0.000 1.146 154 Y CA 1.644 59.534 58.100 -0.350 0.000 1.164 154 Y CB -0.248 38.148 38.460 -0.107 0.000 0.982 154 Y HN 0.078 nan 8.280 nan 0.000 0.515 155 K N 0.823 121.204 120.400 -0.033 0.000 2.032 155 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 155 K C 1.902 178.434 176.600 -0.114 0.000 1.048 155 K CA 1.846 58.102 56.287 -0.051 0.000 0.927 155 K CB -0.126 32.354 32.500 -0.033 0.000 0.712 155 K HN 0.206 nan 8.250 nan 0.000 0.441 156 K N -0.007 120.288 120.400 -0.175 0.000 2.097 156 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 156 K C 2.164 178.624 176.600 -0.234 0.000 1.049 156 K CA 1.246 57.422 56.287 -0.186 0.000 0.933 156 K CB -0.164 32.216 32.500 -0.200 0.000 0.717 156 K HN 0.248 nan 8.250 nan 0.000 0.442 157 A N 1.598 124.178 122.820 -0.400 0.000 1.902 157 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 157 A C 2.019 179.513 177.584 -0.150 0.000 1.181 157 A CA 1.254 53.069 52.037 -0.370 0.000 0.623 157 A CB -0.335 18.242 19.000 -0.705 0.000 0.818 157 A HN 0.203 nan 8.150 nan 0.000 0.443 158 R N -0.352 120.082 120.500 -0.110 0.000 2.148 158 R HA -0.065 4.275 4.340 -0.001 0.000 0.227 158 R C 1.516 177.795 176.300 -0.036 0.000 1.103 158 R CA 1.315 57.393 56.100 -0.038 0.000 0.983 158 R CB -0.175 30.118 30.300 -0.012 0.000 0.874 158 R HN 0.655 nan 8.270 nan 0.000 0.451 159 E N -0.572 119.595 120.200 -0.055 0.000 2.481 159 E HA 0.034 4.383 4.350 -0.001 0.000 0.195 159 E C 0.810 177.388 176.600 -0.037 0.000 1.047 159 E CA 0.373 56.749 56.400 -0.041 0.000 0.867 159 E CB 0.463 30.136 29.700 -0.045 0.000 0.858 159 E HN 0.509 nan 8.360 nan 0.000 0.513 160 G N 0.796 109.569 108.800 -0.045 0.000 2.159 160 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.256 160 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.256 160 G C 1.035 175.914 174.900 -0.036 0.000 0.977 160 G CA 0.401 45.483 45.100 -0.030 0.000 0.652 160 G HN 0.249 nan 8.290 nan 0.000 0.531 161 V N -0.011 119.868 119.914 -0.058 0.000 2.548 161 V HA 0.211 4.331 4.120 -0.001 0.000 0.249 161 V C 1.427 177.484 176.094 -0.061 0.000 1.055 161 V CA 1.768 64.035 62.300 -0.055 0.000 1.065 161 V CB -0.047 31.736 31.823 -0.066 0.000 0.681 161 V HN 0.486 nan 8.190 nan 0.000 0.462 162 I N 0.414 120.928 120.570 -0.094 0.000 2.410 162 I HA 0.318 4.487 4.170 -0.001 0.000 0.286 162 I C -0.120 175.974 176.117 -0.038 0.000 1.009 162 I CA -0.316 60.934 61.300 -0.085 0.000 1.111 162 I CB 1.652 39.553 38.000 -0.166 0.000 1.262 162 I HN 0.042 nan 8.210 nan 0.000 0.443 163 K N 4.601 125.003 120.400 0.003 0.000 2.090 163 K HA 0.386 4.705 4.320 -0.001 0.000 0.249 163 K C -0.131 176.509 176.600 0.067 0.000 0.995 163 K CA -0.676 55.632 56.287 0.035 0.000 0.914 163 K CB 0.641 33.162 32.500 0.035 0.000 1.057 163 K HN 0.461 nan 8.250 nan 0.000 0.462 164 E N 0.791 121.041 120.200 0.083 0.000 2.210 164 E HA -0.259 4.090 4.350 -0.001 0.000 0.201 164 E C -1.208 175.447 176.600 0.092 0.000 1.339 164 E CA 0.265 56.721 56.400 0.094 0.000 0.699 164 E CB -1.099 28.661 29.700 0.100 0.000 1.126 164 E HN 0.291 nan 8.360 nan 0.000 0.355 165 F N 1.122 121.032 119.950 -0.066 0.000 2.391 165 F HA 0.145 4.672 4.527 -0.000 0.000 0.359 165 F C 0.712 176.466 175.800 -0.077 0.000 1.122 165 F CA -0.393 57.530 58.000 -0.128 0.000 1.120 165 F CB 0.985 39.875 39.000 -0.183 0.000 1.142 165 F HN -0.175 nan 8.300 nan 0.000 0.483 166 T N 5.318 119.582 114.554 -0.482 0.000 2.819 166 T HA 0.270 4.619 4.350 -0.001 0.000 0.282 166 T C 1.096 175.707 174.700 -0.147 0.000 1.013 166 T CA 1.600 63.525 62.100 -0.291 0.000 1.159 166 T CB -0.088 68.592 68.868 -0.314 0.000 1.007 166 T HN 1.154 nan 8.240 nan 0.000 0.514 167 G N 2.606 111.435 108.800 0.049 0.000 2.225 167 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 167 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 167 G C 0.698 175.722 174.900 0.207 0.000 0.988 167 G CA 0.296 45.484 45.100 0.147 0.000 0.625 167 G HN 0.612 nan 8.290 nan 0.000 0.527 168 I N 0.314 121.021 120.570 0.228 0.000 3.650 168 I HA 0.195 4.365 4.170 -0.001 0.000 0.261 168 I C 2.034 178.242 176.117 0.152 0.000 1.154 168 I CA 1.905 63.339 61.300 0.224 0.000 1.418 168 I CB -0.287 37.888 38.000 0.291 0.000 1.539 168 I HN 0.508 nan 8.210 nan 0.000 0.449 169 S N 0.012 115.804 115.700 0.153 0.000 2.846 169 S HA 0.735 5.205 4.470 -0.001 0.000 0.249 169 S C 0.280 174.940 174.600 0.099 0.000 1.028 169 S CA -0.278 57.988 58.200 0.110 0.000 1.043 169 S CB 0.751 64.011 63.200 0.099 0.000 0.990 169 S HN 0.282 nan 8.310 nan 0.000 0.564 170 A N 2.058 124.933 122.820 0.092 0.000 2.594 170 A HA 0.877 5.196 4.320 -0.001 0.000 0.295 170 A C -3.279 174.343 177.584 0.064 0.000 1.071 170 A CA -1.604 50.480 52.037 0.080 0.000 0.685 170 A CB 1.208 20.239 19.000 0.051 0.000 1.285 170 A HN 0.154 nan 8.150 nan 0.000 0.405 171 P HA 0.421 nan 4.420 nan 0.000 0.284 171 P C -1.623 175.660 177.300 -0.027 0.000 1.258 171 P CA -0.190 62.945 63.100 0.058 0.000 0.824 171 P CB 1.036 32.797 31.700 0.101 0.000 1.038 172 Y N 0.750 121.011 120.300 -0.065 0.000 2.328 172 Y HA 0.299 4.849 4.550 -0.001 0.000 0.336 172 Y C -0.291 175.574 175.900 -0.058 0.000 0.960 172 Y CA -0.584 57.457 58.100 -0.099 0.000 1.134 172 Y CB 1.546 39.983 38.460 -0.040 0.000 1.166 172 Y HN 0.301 nan 8.280 nan 0.000 0.464 173 E N 5.452 125.217 120.200 -0.726 0.000 2.035 173 E HA 0.505 4.855 4.350 -0.001 0.000 0.271 173 E C -0.495 175.712 176.600 -0.654 0.000 0.953 173 E CA -0.743 55.388 56.400 -0.448 0.000 0.777 173 E CB 0.981 30.540 29.700 -0.235 0.000 1.104 173 E HN 0.772 nan 8.360 nan 0.000 0.408 174 A N 4.970 127.560 122.820 -0.384 0.000 2.531 174 A HA 0.193 4.512 4.320 -0.001 0.000 0.236 174 A C -2.097 175.236 177.584 -0.417 0.000 1.062 174 A CA -0.996 50.796 52.037 -0.407 0.000 0.760 174 A CB -0.296 18.605 19.000 -0.165 0.000 0.995 174 A HN 0.339 nan 8.150 nan 0.000 0.501 175 P HA 0.197 nan 4.420 nan 0.000 0.265 175 P C 0.689 177.869 177.300 -0.200 0.000 1.193 175 P CA 0.635 63.553 63.100 -0.304 0.000 0.765 175 P CB 0.896 32.430 31.700 -0.277 0.000 0.823 176 A N 3.422 126.172 122.820 -0.118 0.000 1.841 176 A HA -0.113 4.207 4.320 -0.001 0.000 0.214 176 A C 1.119 178.681 177.584 -0.035 0.000 1.195 176 A CA 1.653 53.651 52.037 -0.065 0.000 0.611 176 A CB -0.741 18.231 19.000 -0.047 0.000 0.835 176 A HN 0.615 nan 8.150 nan 0.000 0.443 177 N N -0.077 118.608 118.700 -0.025 0.000 2.750 177 N HA 0.297 5.037 4.740 -0.001 0.000 0.253 177 N C -2.950 172.564 175.510 0.007 0.000 1.408 177 N CA -1.699 51.354 53.050 0.005 0.000 0.780 177 N CB 1.005 39.503 38.487 0.018 0.000 1.191 177 N HN 0.184 nan 8.380 nan 0.000 0.511 178 P HA 0.160 nan 4.420 nan 0.000 0.272 178 P C 0.194 177.480 177.300 -0.023 0.000 1.230 178 P CA -0.041 63.066 63.100 0.012 0.000 0.788 178 P CB 1.400 33.127 31.700 0.045 0.000 0.949 179 E N 0.056 120.205 120.200 -0.085 0.000 2.106 179 E HA -0.019 4.330 4.350 -0.001 0.000 0.192 179 E C 0.225 176.544 176.600 -0.467 0.000 0.984 179 E CA 1.139 57.365 56.400 -0.290 0.000 0.806 179 E CB -0.147 29.337 29.700 -0.359 0.000 0.750 179 E HN 0.232 nan 8.360 nan 0.000 0.458 180 V N 0.039 119.796 119.914 -0.262 0.000 2.638 180 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 180 V C -1.019 175.118 176.094 0.071 0.000 1.052 180 V CA -0.853 61.355 62.300 -0.153 0.000 0.885 180 V CB 1.753 33.480 31.823 -0.160 0.000 0.999 180 V HN 0.175 nan 8.190 nan 0.000 0.424 181 H N 3.642 122.704 119.070 -0.014 0.000 2.685 181 H HA 0.668 5.223 4.556 -0.001 0.000 0.307 181 H C -1.452 173.849 175.328 -0.045 0.000 1.017 181 H CA -0.647 55.420 56.048 0.033 0.000 1.237 181 H CB 1.630 31.436 29.762 0.072 0.000 1.409 181 H HN 0.486 nan 8.280 nan 0.000 0.488 182 V N 6.599 126.595 119.914 0.136 0.000 2.333 182 V HA 0.112 4.232 4.120 -0.001 0.000 0.274 182 V C 0.103 176.113 176.094 -0.139 0.000 1.028 182 V CA -0.716 61.551 62.300 -0.054 0.000 0.851 182 V CB 1.054 32.852 31.823 -0.042 0.000 1.000 182 V HN 0.763 nan 8.190 nan 0.000 0.456 183 K N 3.622 123.837 120.400 -0.309 0.000 2.155 183 K HA 0.160 4.480 4.320 -0.001 0.000 0.240 183 K C 0.393 176.620 176.600 -0.622 0.000 1.193 183 K CA -0.151 55.867 56.287 -0.448 0.000 1.104 183 K CB -0.206 31.928 32.500 -0.610 0.000 1.558 183 K HN 0.457 nan 8.250 nan 0.000 0.313 184 N N 2.754 121.298 118.700 -0.260 0.000 3.115 184 N HA -0.026 4.714 4.740 -0.001 0.000 0.305 184 N C -1.556 173.929 175.510 -0.041 0.000 1.305 184 N CA -0.069 52.884 53.050 -0.162 0.000 1.154 184 N CB -0.179 38.266 38.487 -0.070 0.000 1.454 184 N HN 0.316 nan 8.380 nan 0.000 0.551 185 Y N -2.504 117.748 120.300 -0.080 0.000 2.477 185 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 185 Y C 0.209 176.074 175.900 -0.060 0.000 0.981 185 Y CA -1.427 56.632 58.100 -0.069 0.000 1.033 185 Y CB 0.736 39.153 38.460 -0.072 0.000 1.245 185 Y HN 0.031 nan 8.280 nan 0.000 0.455 186 E N 1.322 121.568 120.200 0.076 0.000 2.238 186 E HA -0.246 4.104 4.350 -0.001 0.000 0.219 186 E C -1.398 175.168 176.600 -0.057 0.000 1.275 186 E CA 0.681 57.092 56.400 0.018 0.000 0.714 186 E CB -0.748 28.987 29.700 0.057 0.000 1.154 186 E HN 0.546 nan 8.360 nan 0.000 0.363 187 L N -0.104 121.072 121.223 -0.079 0.000 2.470 187 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 187 L C -2.646 174.179 176.870 -0.076 0.000 0.964 187 L CA -1.844 52.931 54.840 -0.108 0.000 0.839 187 L CB 1.649 43.599 42.059 -0.181 0.000 1.276 187 L HN -0.253 nan 8.230 nan 0.000 0.403 188 P HA 0.206 nan 4.420 nan 0.000 0.271 188 P C 0.876 178.144 177.300 -0.054 0.000 1.216 188 P CA -0.536 62.533 63.100 -0.051 0.000 0.776 188 P CB 1.037 32.710 31.700 -0.045 0.000 0.881 189 V N 2.389 122.275 119.914 -0.047 0.000 2.282 189 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 189 V C 2.068 178.137 176.094 -0.041 0.000 1.057 189 V CA 1.972 64.245 62.300 -0.045 0.000 1.032 189 V CB -1.206 30.592 31.823 -0.041 0.000 0.645 189 V HN 0.601 nan 8.190 nan 0.000 0.447 190 Q N 0.138 119.915 119.800 -0.039 0.000 2.181 190 Q HA -0.225 4.115 4.340 -0.001 0.000 0.205 190 Q C 1.847 177.828 176.000 -0.032 0.000 0.980 190 Q CA 2.003 57.786 55.803 -0.033 0.000 0.862 190 Q CB -0.444 28.274 28.738 -0.033 0.000 0.905 190 Q HN 0.663 nan 8.270 nan 0.000 0.429 191 D N 0.091 120.466 120.400 -0.041 0.000 2.149 191 D HA -0.059 4.581 4.640 -0.001 0.000 0.201 191 D C 1.730 178.002 176.300 -0.046 0.000 0.972 191 D CA 1.311 55.284 54.000 -0.045 0.000 0.835 191 D CB -0.282 40.483 40.800 -0.059 0.000 0.966 191 D HN 0.311 nan 8.370 nan 0.000 0.476 192 A N 0.368 123.156 122.820 -0.053 0.000 1.873 192 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 192 A C 2.382 179.949 177.584 -0.027 0.000 1.186 192 A CA 1.091 53.096 52.037 -0.052 0.000 0.616 192 A CB -0.804 18.159 19.000 -0.061 0.000 0.823 192 A HN 0.132 nan 8.150 nan 0.000 0.442 193 V N 0.260 120.161 119.914 -0.022 0.000 2.407 193 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 193 V C 2.524 178.622 176.094 0.007 0.000 1.055 193 V CA 2.380 64.675 62.300 -0.007 0.000 1.049 193 V CB -0.648 31.170 31.823 -0.008 0.000 0.662 193 V HN 0.666 nan 8.190 nan 0.000 0.455 194 K N -0.062 120.337 120.400 -0.001 0.000 2.097 194 K HA -0.264 4.055 4.320 -0.001 0.000 0.206 194 K C 2.300 178.912 176.600 0.021 0.000 1.049 194 K CA 1.802 58.093 56.287 0.007 0.000 0.933 194 K CB -0.134 32.363 32.500 -0.004 0.000 0.717 194 K HN 0.565 nan 8.250 nan 0.000 0.442 195 Q N 0.667 120.474 119.800 0.012 0.000 2.096 195 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 195 Q C 1.893 177.936 176.000 0.073 0.000 0.982 195 Q CA 1.814 57.633 55.803 0.027 0.000 0.850 195 Q CB -0.078 28.658 28.738 -0.003 0.000 0.901 195 Q HN 0.399 nan 8.270 nan 0.000 0.422 196 I N 0.165 120.774 120.570 0.066 0.000 2.163 196 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 196 I C 2.270 178.476 176.117 0.148 0.000 1.081 196 I CA 0.972 62.337 61.300 0.108 0.000 1.353 196 I CB -0.230 37.809 38.000 0.066 0.000 1.054 196 I HN 0.269 nan 8.210 nan 0.000 0.407 197 I N 0.743 121.368 120.570 0.092 0.000 2.163 197 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 197 I C 2.097 178.256 176.117 0.070 0.000 1.085 197 I CA 1.423 62.771 61.300 0.080 0.000 1.347 197 I CB -0.547 37.482 38.000 0.048 0.000 1.044 197 I HN 0.262 nan 8.210 nan 0.000 0.408 198 D N 0.136 120.574 120.400 0.063 0.000 2.123 198 D HA -0.258 4.381 4.640 -0.001 0.000 0.196 198 D C 1.919 178.240 176.300 0.036 0.000 0.992 198 D CA 1.425 55.448 54.000 0.039 0.000 0.833 198 D CB -0.467 40.357 40.800 0.040 0.000 0.954 198 D HN 0.393 nan 8.370 nan 0.000 0.455 199 Y N 1.431 121.739 120.300 0.013 0.000 2.165 199 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 199 Y C 2.141 178.045 175.900 0.005 0.000 1.155 199 Y CA 1.257 59.366 58.100 0.014 0.000 1.164 199 Y CB -0.427 38.058 38.460 0.040 0.000 0.978 199 Y HN -0.065 nan 8.280 nan 0.000 0.513 200 L N -0.159 121.033 121.223 -0.053 0.000 2.012 200 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 200 L C 2.204 178.943 176.870 -0.219 0.000 1.073 200 L CA 1.683 56.496 54.840 -0.045 0.000 0.748 200 L CB -0.703 41.453 42.059 0.161 0.000 0.891 200 L HN 0.207 nan 8.230 nan 0.000 0.431 201 D N -0.337 119.980 120.400 -0.138 0.000 2.144 201 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 201 D C 2.236 178.402 176.300 -0.225 0.000 0.984 201 D CA 2.050 55.968 54.000 -0.136 0.000 0.834 201 D CB -0.195 40.564 40.800 -0.068 0.000 0.955 201 D HN 0.426 nan 8.370 nan 0.000 0.465 202 T N -1.148 113.235 114.554 -0.284 0.000 2.929 202 T HA -0.091 4.259 4.350 -0.001 0.000 0.271 202 T C 1.457 175.919 174.700 -0.396 0.000 1.085 202 T CA 0.757 62.687 62.100 -0.284 0.000 1.125 202 T CB 0.084 68.802 68.868 -0.249 0.000 0.874 202 T HN -0.085 nan 8.240 nan 0.000 0.494 203 K N 0.759 120.778 120.400 -0.635 0.000 2.374 203 K HA 0.323 4.643 4.320 -0.001 0.000 0.196 203 K C 1.568 177.741 176.600 -0.713 0.000 1.023 203 K CA 0.514 56.294 56.287 -0.846 0.000 1.103 203 K CB -0.087 31.461 32.500 -1.586 0.000 0.848 203 K HN 0.547 nan 8.250 nan 0.000 0.528 204 G N 1.955 110.505 108.800 -0.418 0.000 2.249 204 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.273 204 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.273 204 G C 0.325 175.195 174.900 -0.050 0.000 1.036 204 G CA 0.337 45.324 45.100 -0.188 0.000 0.824 204 G HN 0.232 nan 8.290 nan 0.000 0.504 205 Y N -0.800 119.477 120.300 -0.038 0.000 2.519 205 Y HA 0.372 4.921 4.550 -0.001 0.000 0.287 205 Y C 1.999 177.905 175.900 0.011 0.000 1.128 205 Y CA 0.189 58.287 58.100 -0.004 0.000 1.282 205 Y CB 0.072 38.535 38.460 0.004 0.000 1.027 205 Y HN 0.364 nan 8.280 nan 0.000 0.551 206 L N -0.100 121.210 121.223 0.145 0.000 2.332 206 L HA 0.430 4.769 4.340 -0.001 0.000 0.269 206 L C -1.936 174.971 176.870 0.062 0.000 1.016 206 L CA -2.176 52.722 54.840 0.096 0.000 0.809 206 L CB 0.864 42.968 42.059 0.075 0.000 1.280 206 L HN -0.172 nan 8.230 nan 0.000 0.447 207 P HA 0.164 nan 4.420 nan 0.000 0.275 207 P C 0.075 177.391 177.300 0.028 0.000 1.270 207 P CA -0.261 62.863 63.100 0.040 0.000 0.791 207 P CB 0.472 32.197 31.700 0.041 0.000 1.089 208 A N 0.333 123.166 122.820 0.021 0.000 2.240 208 A HA -0.109 4.210 4.320 -0.001 0.000 0.199 208 A C 0.611 178.202 177.584 0.013 0.000 1.172 208 A CA 1.854 53.899 52.037 0.013 0.000 0.807 208 A CB -0.895 18.113 19.000 0.012 0.000 0.830 208 A HN 0.614 nan 8.150 nan 0.000 0.527 209 K N 0.000 120.408 120.400 0.014 0.000 2.780 209 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 209 K CA 0.000 56.295 56.287 0.013 0.000 0.838 209 K CB 0.000 32.505 32.500 0.009 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543