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 2qp1_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 2.503 123.689 121.223 -0.063 0.000 2.505 2 L HA 0.688 5.028 4.340 -0.000 0.000 0.266 2 L C -1.426 175.263 176.870 -0.302 0.000 0.954 2 L CA 0.353 55.102 54.840 -0.153 0.000 0.852 2 L CB 1.877 43.829 42.059 -0.180 0.000 1.282 2 L HN 0.429 nan 8.230 nan 0.000 0.403 3 Q N 3.362 122.974 119.800 -0.312 0.000 2.829 3 Q HA 0.674 5.014 4.340 -0.000 0.000 0.296 3 Q C -2.890 173.004 176.000 -0.176 0.000 0.893 3 Q CA -1.599 53.937 55.803 -0.444 0.000 0.772 3 Q CB 0.321 28.706 28.738 -0.589 0.000 1.489 3 Q HN 0.359 nan 8.270 nan 0.000 0.420 4 P HA 0.065 nan 4.420 nan 0.000 0.270 4 P C -0.252 176.922 177.300 -0.209 0.000 1.227 4 P CA -0.281 62.736 63.100 -0.138 0.000 0.788 4 P CB 0.533 32.060 31.700 -0.288 0.000 0.926 5 K N 0.618 120.943 120.400 -0.124 0.000 2.391 5 K HA 0.183 4.503 4.320 -0.000 0.000 0.197 5 K C 0.266 176.818 176.600 -0.080 0.000 1.087 5 K CA 0.441 56.674 56.287 -0.090 0.000 1.012 5 K CB 0.642 33.110 32.500 -0.054 0.000 0.925 5 K HN 0.303 nan 8.250 nan 0.000 0.547 6 R N 1.753 122.197 120.500 -0.094 0.000 3.033 6 R HA 0.079 4.419 4.340 -0.000 0.000 0.236 6 R C -1.066 175.183 176.300 -0.085 0.000 1.774 6 R CA 0.065 56.121 56.100 -0.073 0.000 1.401 6 R CB 0.551 30.812 30.300 -0.064 0.000 1.539 6 R HN 0.036 nan 8.270 nan 0.000 0.618 7 T N -0.945 113.566 114.554 -0.072 0.000 2.919 7 T HA 0.093 4.443 4.350 -0.000 0.000 0.302 7 T C 1.272 175.914 174.700 -0.096 0.000 1.031 7 T CA -0.556 61.515 62.100 -0.049 0.000 1.127 7 T CB 1.973 70.874 68.868 0.056 0.000 0.952 7 T HN 0.166 nan 8.240 nan 0.000 0.540 8 K N 0.916 121.195 120.400 -0.201 0.000 2.057 8 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 8 K C -0.288 175.887 176.600 -0.709 0.000 1.049 8 K CA 1.146 57.114 56.287 -0.531 0.000 0.931 8 K CB -0.241 31.805 32.500 -0.757 0.000 0.714 8 K HN 0.697 nan 8.250 nan 0.000 0.440 9 F N -0.450 119.534 119.950 0.056 0.000 2.551 9 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 9 F C 1.073 176.933 175.800 0.101 0.000 1.089 9 F CA -1.125 56.910 58.000 0.058 0.000 0.915 9 F CB 1.513 40.531 39.000 0.031 0.000 1.186 9 F HN -0.353 nan 8.300 nan 0.000 0.456 10 R N 1.003 121.665 120.500 0.268 0.000 2.105 10 R HA -0.021 4.319 4.340 -0.000 0.000 0.239 10 R C -0.021 176.376 176.300 0.161 0.000 1.135 10 R CA 1.235 57.457 56.100 0.203 0.000 0.967 10 R CB -0.192 30.187 30.300 0.132 0.000 0.861 10 R HN 0.665 nan 8.270 nan 0.000 0.442 11 K N -1.114 119.369 120.400 0.139 0.000 2.349 11 K HA 0.550 4.870 4.320 -0.000 0.000 0.243 11 K C -0.392 176.250 176.600 0.070 0.000 1.058 11 K CA -0.652 55.673 56.287 0.063 0.000 0.871 11 K CB 2.185 34.697 32.500 0.020 0.000 1.337 11 K HN -0.186 nan 8.250 nan 0.000 0.469 12 M N 0.057 119.680 119.600 0.039 0.000 2.622 12 M HA 0.314 4.794 4.480 -0.000 0.000 0.276 12 M C -0.973 175.382 176.300 0.091 0.000 1.265 12 M CA -0.692 54.620 55.300 0.021 0.000 0.850 12 M CB 2.515 35.153 32.600 0.064 0.000 1.720 12 M HN 0.606 nan 8.290 nan 0.000 0.465 13 H N 0.095 119.163 119.070 -0.002 0.000 2.660 13 H HA 0.101 4.657 4.556 -0.000 0.000 0.374 13 H C 0.568 175.895 175.328 -0.003 0.000 1.291 13 H CA -0.248 55.793 56.048 -0.011 0.000 1.437 13 H CB 1.132 30.887 29.762 -0.013 0.000 1.509 13 H HN 0.584 nan 8.280 nan 0.000 0.614 14 K N 1.182 121.650 120.400 0.114 0.000 2.015 14 K HA -0.144 4.176 4.320 -0.000 0.000 0.216 14 K C 0.770 177.412 176.600 0.069 0.000 1.052 14 K CA 1.452 57.773 56.287 0.056 0.000 0.937 14 K CB -0.486 32.024 32.500 0.017 0.000 0.719 14 K HN 0.898 nan 8.250 nan 0.000 0.446 15 G N 0.183 109.029 108.800 0.078 0.000 2.750 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.228 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.228 15 G C -1.230 173.700 174.900 0.049 0.000 1.367 15 G CA 0.149 45.290 45.100 0.069 0.000 0.871 15 G HN 0.638 nan 8.290 nan 0.000 0.560 16 R N -1.331 119.197 120.500 0.047 0.000 2.825 16 R HA 0.376 4.716 4.340 -0.000 0.000 0.274 16 R C -0.979 175.343 176.300 0.036 0.000 1.026 16 R CA -0.862 55.261 56.100 0.038 0.000 0.867 16 R CB 0.343 30.661 30.300 0.030 0.000 1.268 16 R HN 0.661 nan 8.270 nan 0.000 0.491 17 N N 0.167 118.886 118.700 0.033 0.000 2.492 17 N HA 0.355 5.095 4.740 -0.000 0.000 0.289 17 N C -0.157 175.367 175.510 0.023 0.000 1.133 17 N CA -0.872 52.196 53.050 0.030 0.000 0.961 17 N CB 1.017 39.522 38.487 0.030 0.000 1.186 17 N HN 0.308 nan 8.380 nan 0.000 0.493 18 R N 1.122 121.635 120.500 0.021 0.000 2.600 18 R HA 0.264 4.604 4.340 -0.000 0.000 0.392 18 R C 0.292 176.600 176.300 0.014 0.000 1.032 18 R CA -0.403 55.707 56.100 0.017 0.000 1.139 18 R CB 0.131 30.441 30.300 0.016 0.000 1.400 18 R HN 0.931 nan 8.270 nan 0.000 0.566 19 G N 1.669 110.478 108.800 0.015 0.000 2.880 19 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.617 19 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.617 19 G C -0.550 174.355 174.900 0.009 0.000 1.493 19 G CA -0.635 44.472 45.100 0.012 0.000 0.916 19 G HN 0.165 nan 8.290 nan 0.000 0.553 20 L N -2.348 118.878 121.223 0.006 0.000 3.086 20 L HA 0.022 4.362 4.340 -0.000 0.000 0.560 20 L C 1.254 178.125 176.870 0.003 0.000 1.001 20 L CA 1.272 56.113 54.840 0.002 0.000 1.293 20 L CB -2.380 39.680 42.059 0.001 0.000 1.368 20 L HN 2.432 nan 8.230 nan 0.000 0.663 21 A N 4.288 127.109 122.820 0.000 0.000 2.829 21 A HA 0.723 5.043 4.320 -0.000 0.000 0.248 21 A C 1.034 178.615 177.584 -0.004 0.000 1.654 21 A CA 0.095 52.133 52.037 0.002 0.000 0.860 21 A CB 0.337 19.338 19.000 0.002 0.000 1.696 21 A HN 0.698 nan 8.150 nan 0.000 0.576 22 Q N -0.950 118.848 119.800 -0.004 0.000 2.350 22 Q HA 0.138 4.478 4.340 -0.000 0.000 0.225 22 Q C 1.119 177.108 176.000 -0.019 0.000 0.878 22 Q CA 0.742 56.538 55.803 -0.010 0.000 0.935 22 Q CB 0.041 28.776 28.738 -0.005 0.000 1.099 22 Q HN 0.781 nan 8.270 nan 0.000 0.527 23 G N 1.257 110.047 108.800 -0.017 0.000 3.284 23 G HA2 0.101 4.061 3.960 -0.000 0.000 0.251 23 G HA3 0.101 4.061 3.960 -0.000 0.000 0.251 23 G C 0.714 175.589 174.900 -0.041 0.000 0.913 23 G CA 0.092 45.176 45.100 -0.027 0.000 1.947 23 G HN 0.095 nan 8.290 nan 0.000 0.635 24 T N 0.827 115.356 114.554 -0.043 0.000 2.680 24 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 24 T C 0.872 175.536 174.700 -0.060 0.000 1.033 24 T CA 1.996 64.068 62.100 -0.046 0.000 1.152 24 T CB -0.226 68.614 68.868 -0.046 0.000 0.859 24 T HN 0.756 nan 8.240 nan 0.000 0.452 25 D N -1.122 119.232 120.400 -0.077 0.000 2.665 25 D HA 0.428 5.068 4.640 -0.000 0.000 0.287 25 D C -0.347 175.881 176.300 -0.120 0.000 1.266 25 D CA -0.798 53.144 54.000 -0.096 0.000 0.830 25 D CB 0.659 41.400 40.800 -0.097 0.000 1.356 25 D HN 0.130 nan 8.370 nan 0.000 0.437 26 V N -2.098 117.732 119.914 -0.140 0.000 3.484 26 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 26 V C 0.385 176.332 176.094 -0.244 0.000 1.116 26 V CA 0.150 62.349 62.300 -0.169 0.000 1.187 26 V CB 0.726 32.441 31.823 -0.180 0.000 1.062 26 V HN 0.745 nan 8.190 nan 0.000 0.489 27 S N 1.208 116.697 115.700 -0.353 0.000 2.814 27 S HA 0.410 4.880 4.470 -0.000 0.000 0.193 27 S C -0.438 173.555 174.600 -1.012 0.000 0.786 27 S CA -0.110 57.739 58.200 -0.586 0.000 0.913 27 S CB -0.332 62.501 63.200 -0.612 0.000 1.543 27 S HN 0.788 nan 8.310 nan 0.000 0.552 28 F N -0.409 119.206 119.950 -0.558 0.000 3.043 28 F HA 0.405 4.932 4.527 0.000 0.000 0.400 28 F C 1.357 176.458 175.800 -1.165 0.000 1.022 28 F CA 0.333 57.724 58.000 -1.014 0.000 1.005 28 F CB 0.540 38.508 39.000 -1.721 0.000 1.338 28 F HN 0.329 nan 8.300 nan 0.000 0.543 29 G N -0.225 108.270 108.800 -0.508 0.000 3.226 29 G HA2 0.404 4.364 3.960 -0.000 0.000 0.175 29 G HA3 0.404 4.364 3.960 -0.000 0.000 0.175 29 G C 0.484 175.196 174.900 -0.313 0.000 1.509 29 G CA 0.576 45.489 45.100 -0.312 0.000 1.046 29 G HN 0.233 nan 8.290 nan 0.000 0.768 30 S N -1.523 113.940 115.700 -0.394 0.000 2.342 30 S HA 0.381 4.851 4.470 -0.000 0.000 0.229 30 S C -0.083 174.105 174.600 -0.687 0.000 0.900 30 S CA -0.331 57.495 58.200 -0.623 0.000 1.610 30 S CB -0.289 62.373 63.200 -0.898 0.000 1.250 30 S HN 0.358 nan 8.310 nan 0.000 0.610 31 F N 1.264 121.229 119.950 0.024 0.000 3.117 31 F HA 0.841 5.368 4.527 -0.000 0.000 0.345 31 F C 0.868 176.575 175.800 -0.155 0.000 1.278 31 F CA -0.188 57.771 58.000 -0.069 0.000 1.035 31 F CB 0.843 40.074 39.000 0.385 0.000 1.531 31 F HN 0.459 nan 8.300 nan 0.000 0.515 32 G N 0.257 108.964 108.800 -0.155 0.000 2.406 32 G HA2 0.110 4.070 3.960 -0.000 0.000 0.680 32 G HA3 0.110 4.070 3.960 -0.000 0.000 0.680 32 G C -1.856 172.589 174.900 -0.758 0.000 1.338 32 G CA -1.252 43.402 45.100 -0.743 0.000 0.941 32 G HN 0.593 nan 8.290 nan 0.000 0.633 33 L N -0.148 120.705 121.223 -0.617 0.000 2.468 33 L HA 0.799 5.139 4.340 -0.000 0.000 0.254 33 L C 0.512 177.313 176.870 -0.114 0.000 1.171 33 L CA -0.659 54.049 54.840 -0.219 0.000 0.809 33 L CB 1.439 43.500 42.059 0.004 0.000 1.155 33 L HN 0.699 nan 8.230 nan 0.000 0.473 34 K N -0.550 119.825 120.400 -0.041 0.000 2.482 34 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 34 K C 0.035 176.633 176.600 -0.003 0.000 0.969 34 K CA 0.072 56.338 56.287 -0.035 0.000 0.842 34 K CB 1.748 34.227 32.500 -0.036 0.000 1.359 34 K HN 0.468 nan 8.250 nan 0.000 0.441 35 A N 1.021 123.836 122.820 -0.008 0.000 1.829 35 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 35 A C 0.792 178.385 177.584 0.015 0.000 1.207 35 A CA 2.712 54.752 52.037 0.004 0.000 0.622 35 A CB -0.958 18.041 19.000 -0.000 0.000 0.846 35 A HN 1.113 nan 8.150 nan 0.000 0.447 36 V N -3.029 116.892 119.914 0.011 0.000 1.882 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.087 36 V C 1.005 177.110 176.094 0.018 0.000 0.905 36 V CA 1.677 63.987 62.300 0.017 0.000 1.683 36 V CB -2.256 29.583 31.823 0.026 0.000 1.625 36 V HN 1.720 nan 8.190 nan 0.000 0.903 37 G N -1.346 107.465 108.800 0.017 0.000 2.815 37 G HA2 0.748 4.708 3.960 -0.000 0.000 0.305 37 G HA3 0.748 4.708 3.960 -0.000 0.000 0.305 37 G C -0.917 173.993 174.900 0.017 0.000 1.277 37 G CA -0.456 44.655 45.100 0.018 0.000 0.795 37 G HN 0.245 nan 8.290 nan 0.000 0.528 38 R N -1.470 119.041 120.500 0.018 0.000 3.112 38 R HA 0.806 5.146 4.340 -0.000 0.000 0.227 38 R C 0.220 176.533 176.300 0.022 0.000 1.519 38 R CA 0.124 56.235 56.100 0.019 0.000 1.051 38 R CB 1.417 31.729 30.300 0.019 0.000 1.652 38 R HN 1.646 nan 8.270 nan 0.000 0.517 39 G N 0.201 109.016 108.800 0.024 0.000 2.422 39 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.607 39 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.607 39 G C -1.598 173.320 174.900 0.030 0.000 1.270 39 G CA -0.789 44.327 45.100 0.026 0.000 0.992 39 G HN 0.680 nan 8.290 nan 0.000 0.499 40 R N -1.258 119.260 120.500 0.030 0.000 2.725 40 R HA 0.770 5.110 4.340 -0.000 0.000 0.277 40 R C -0.983 175.327 176.300 0.016 0.000 0.987 40 R CA -1.156 54.965 56.100 0.035 0.000 0.901 40 R CB 1.650 31.983 30.300 0.056 0.000 1.207 40 R HN 0.511 nan 8.270 nan 0.000 0.463 41 L N 1.906 123.138 121.223 0.014 0.000 2.280 41 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 41 L C 0.818 177.667 176.870 -0.034 0.000 1.023 41 L CA -0.864 53.971 54.840 -0.008 0.000 0.819 41 L CB 2.009 44.071 42.059 0.004 0.000 1.212 41 L HN 0.922 nan 8.230 nan 0.000 0.420 42 T N -0.085 114.403 114.554 -0.109 0.000 3.658 42 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 42 T C 1.362 175.993 174.700 -0.115 0.000 1.060 42 T CA 0.329 62.300 62.100 -0.214 0.000 0.962 42 T CB -0.040 68.512 68.868 -0.527 0.000 1.075 42 T HN 0.876 nan 8.240 nan 0.000 0.610 43 A N 2.162 124.949 122.820 -0.055 0.000 1.346 43 A HA -0.457 3.863 4.320 -0.000 0.000 0.222 43 A C 1.842 179.407 177.584 -0.032 0.000 0.346 43 A CA 2.503 54.508 52.037 -0.054 0.000 1.095 43 A CB -2.137 16.832 19.000 -0.052 0.000 1.469 43 A HN 0.684 nan 8.150 nan 0.000 0.722 44 R N 0.178 120.655 120.500 -0.039 0.000 2.174 44 R HA -0.265 4.075 4.340 -0.000 0.000 0.253 44 R C 2.276 178.566 176.300 -0.016 0.000 1.165 44 R CA 2.475 58.559 56.100 -0.027 0.000 0.984 44 R CB -0.349 29.924 30.300 -0.045 0.000 0.873 44 R HN 0.867 nan 8.270 nan 0.000 0.456 45 Q N 0.036 119.823 119.800 -0.021 0.000 2.062 45 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 45 Q C 2.259 178.296 176.000 0.060 0.000 0.967 45 Q CA 1.557 57.364 55.803 0.008 0.000 0.832 45 Q CB -0.302 28.435 28.738 -0.002 0.000 0.899 45 Q HN 0.531 nan 8.270 nan 0.000 0.442 46 I N -0.665 119.954 120.570 0.082 0.000 2.454 46 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 46 I C 1.947 178.167 176.117 0.172 0.000 1.156 46 I CA 1.637 63.055 61.300 0.196 0.000 1.433 46 I CB -0.098 37.983 38.000 0.134 0.000 1.082 46 I HN -0.002 nan 8.210 nan 0.000 0.432 47 E N 1.227 121.471 120.200 0.074 0.000 2.122 47 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 47 E C 2.353 178.966 176.600 0.022 0.000 0.977 47 E CA 1.081 57.508 56.400 0.044 0.000 0.820 47 E CB -0.016 29.694 29.700 0.017 0.000 0.770 47 E HN 0.629 nan 8.360 nan 0.000 0.462 48 A N 1.052 123.884 122.820 0.019 0.000 2.019 48 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 48 A C 2.268 179.850 177.584 -0.003 0.000 1.164 48 A CA 1.767 53.807 52.037 0.005 0.000 0.644 48 A CB -0.290 18.713 19.000 0.005 0.000 0.805 48 A HN 0.256 nan 8.150 nan 0.000 0.449 49 A N -0.241 122.582 122.820 0.006 0.000 1.843 49 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 49 A C 2.212 179.731 177.584 -0.109 0.000 1.202 49 A CA 1.346 53.359 52.037 -0.039 0.000 0.607 49 A CB -0.591 18.396 19.000 -0.020 0.000 0.847 49 A HN 0.498 nan 8.150 nan 0.000 0.445 50 R N -0.208 120.218 120.500 -0.123 0.000 2.115 50 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 50 R C 2.322 178.578 176.300 -0.074 0.000 1.133 50 R CA 2.038 58.063 56.100 -0.124 0.000 0.935 50 R CB -0.400 29.891 30.300 -0.015 0.000 0.853 50 R HN 0.490 nan 8.270 nan 0.000 0.433 51 R N -0.541 119.934 120.500 -0.041 0.000 2.154 51 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 51 R C 2.149 178.422 176.300 -0.045 0.000 1.155 51 R CA 1.707 57.786 56.100 -0.034 0.000 0.979 51 R CB -0.241 30.046 30.300 -0.021 0.000 0.869 51 R HN 0.399 nan 8.270 nan 0.000 0.452 52 A N 0.244 123.031 122.820 -0.054 0.000 1.924 52 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 52 A C 2.022 179.557 177.584 -0.082 0.000 1.198 52 A CA 0.306 52.308 52.037 -0.058 0.000 0.657 52 A CB -0.275 18.696 19.000 -0.048 0.000 0.852 52 A HN 0.225 nan 8.150 nan 0.000 0.454 53 M N 0.175 119.709 119.600 -0.109 0.000 2.073 53 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 53 M C 2.074 178.295 176.300 -0.132 0.000 1.070 53 M CA 2.559 57.769 55.300 -0.150 0.000 1.103 53 M CB -0.447 32.039 32.600 -0.191 0.000 1.321 53 M HN 0.445 nan 8.290 nan 0.000 0.405 54 T N -0.045 114.450 114.554 -0.097 0.000 2.708 54 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 54 T C 1.437 176.096 174.700 -0.068 0.000 1.037 54 T CA 0.990 63.045 62.100 -0.074 0.000 1.146 54 T CB -0.434 68.400 68.868 -0.056 0.000 0.865 54 T HN 0.379 nan 8.240 nan 0.000 0.435 55 R N 1.490 121.953 120.500 -0.062 0.000 4.886 55 R HA 0.321 4.661 4.340 -0.000 0.000 0.181 55 R C 0.349 176.613 176.300 -0.061 0.000 1.989 55 R CA 0.403 56.472 56.100 -0.053 0.000 1.623 55 R CB -0.734 29.540 30.300 -0.043 0.000 1.383 55 R HN 0.451 nan 8.270 nan 0.000 0.847 56 A N 0.066 122.844 122.820 -0.071 0.000 1.781 56 A HA 0.003 4.323 4.320 -0.000 0.000 0.180 56 A C 0.758 178.292 177.584 -0.084 0.000 1.996 56 A CA -0.232 51.756 52.037 -0.081 0.000 1.576 56 A CB 0.351 19.288 19.000 -0.104 0.000 1.609 56 A HN 0.196 nan 8.150 nan 0.000 0.304 57 V N 1.271 121.133 119.914 -0.087 0.000 3.602 57 V HA 0.061 4.181 4.120 -0.000 0.000 0.289 57 V C 1.245 177.313 176.094 -0.044 0.000 1.265 57 V CA 1.430 63.687 62.300 -0.072 0.000 1.202 57 V CB -1.046 30.733 31.823 -0.073 0.000 1.012 57 V HN 0.641 nan 8.190 nan 0.000 0.431 58 K N 0.360 120.734 120.400 -0.044 0.000 10.660 58 K HA -0.344 3.976 4.320 -0.000 0.000 0.523 58 K C 1.771 178.354 176.600 -0.027 0.000 0.379 58 K CA 2.532 58.800 56.287 -0.032 0.000 1.947 58 K CB -0.948 31.537 32.500 -0.024 0.000 0.758 58 K HN 0.506 nan 8.250 nan 0.000 1.189 59 R N 0.426 120.913 120.500 -0.022 0.000 2.303 59 R HA -0.019 4.321 4.340 -0.000 0.000 0.058 59 R C -0.575 175.719 176.300 -0.011 0.000 0.827 59 R CA 0.711 56.800 56.100 -0.019 0.000 2.966 59 R CB -0.422 29.868 30.300 -0.016 0.000 1.253 59 R HN 0.538 nan 8.270 nan 0.000 0.527 60 Q N 2.470 122.270 119.800 -0.000 0.000 2.539 60 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 60 Q C 0.502 176.522 176.000 0.033 0.000 1.109 60 Q CA 0.739 56.553 55.803 0.018 0.000 0.968 60 Q CB 0.123 28.876 28.738 0.025 0.000 1.309 60 Q HN 0.507 nan 8.270 nan 0.000 0.497 61 G N 0.400 109.236 108.800 0.059 0.000 2.860 61 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.553 61 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.553 61 G C -1.206 173.733 174.900 0.065 0.000 1.439 61 G CA -0.036 45.123 45.100 0.099 0.000 0.879 61 G HN 0.807 nan 8.290 nan 0.000 0.545 62 K N -0.084 120.382 120.400 0.109 0.000 2.426 62 K HA 0.617 4.937 4.320 -0.000 0.000 0.254 62 K C 0.409 176.993 176.600 -0.025 0.000 0.936 62 K CA -1.129 55.120 56.287 -0.062 0.000 0.801 62 K CB 0.825 33.225 32.500 -0.167 0.000 1.139 62 K HN 0.762 nan 8.250 nan 0.000 0.424 63 I N 0.267 120.754 120.570 -0.139 0.000 2.970 63 I HA 0.554 4.724 4.170 -0.000 0.000 0.310 63 I C -0.512 175.527 176.117 -0.130 0.000 1.010 63 I CA -0.531 60.805 61.300 0.059 0.000 1.228 63 I CB 0.374 38.414 38.000 0.067 0.000 1.433 63 I HN 0.464 nan 8.210 nan 0.000 0.573 64 W N 2.751 124.176 121.300 0.208 0.000 3.127 64 W HA 0.603 5.263 4.660 0.000 0.000 0.330 64 W C -1.524 175.132 176.519 0.228 0.000 1.187 64 W CA -0.583 56.844 57.345 0.138 0.000 1.198 64 W CB 2.135 31.652 29.460 0.095 0.000 1.408 64 W HN 0.342 nan 8.180 nan 0.000 0.529 65 I N 3.594 124.352 120.570 0.313 0.000 2.537 65 I HA 0.266 4.436 4.170 -0.000 0.000 0.276 65 I C 1.166 177.336 176.117 0.088 0.000 1.063 65 I CA -0.624 60.772 61.300 0.161 0.000 1.144 65 I CB 1.256 39.364 38.000 0.180 0.000 1.252 65 I HN 0.211 nan 8.210 nan 0.000 0.480 66 R N 2.859 123.376 120.500 0.028 0.000 2.307 66 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 66 R C 0.587 176.901 176.300 0.023 0.000 1.000 66 R CA 0.458 56.590 56.100 0.054 0.000 1.023 66 R CB -0.229 30.103 30.300 0.054 0.000 0.908 66 R HN 0.549 nan 8.270 nan 0.000 0.473 67 V N -2.178 117.712 119.914 -0.040 0.000 2.713 67 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 67 V C -0.653 175.522 176.094 0.134 0.000 1.052 67 V CA -1.003 61.299 62.300 0.003 0.000 0.967 67 V CB 1.629 33.388 31.823 -0.106 0.000 1.019 67 V HN -0.041 nan 8.190 nan 0.000 0.459 68 F N 4.663 124.603 119.950 -0.018 0.000 2.628 68 F HA 0.712 5.239 4.527 -0.000 0.000 0.309 68 F C -2.182 173.638 175.800 0.032 0.000 1.108 68 F CA -1.490 56.510 58.000 0.001 0.000 0.971 68 F CB 2.687 41.682 39.000 -0.009 0.000 1.279 68 F HN 0.528 nan 8.300 nan 0.000 0.441 69 P HA -0.084 nan 4.420 nan 0.000 0.196 69 P C 0.230 177.649 177.300 0.199 0.000 1.105 69 P CA 2.324 65.403 63.100 -0.035 0.000 0.866 69 P CB 0.274 31.906 31.700 -0.113 0.000 0.706 70 D N -2.239 118.283 120.400 0.205 0.000 2.304 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.162 70 D C 0.207 176.821 176.300 0.525 0.000 1.458 70 D CA 2.105 56.270 54.000 0.276 0.000 1.334 70 D CB -2.079 38.911 40.800 0.317 0.000 1.250 70 D HN 0.308 nan 8.370 nan 0.000 0.458 71 K N 1.002 121.694 120.400 0.486 0.000 2.349 71 K HA 0.357 4.677 4.320 -0.000 0.000 0.288 71 K C -1.906 174.932 176.600 0.398 0.000 1.058 71 K CA -1.357 55.171 56.287 0.401 0.000 0.953 71 K CB 1.219 33.866 32.500 0.244 0.000 0.997 71 K HN -0.016 nan 8.250 nan 0.000 0.477 72 P HA -0.133 nan 4.420 nan 0.000 0.202 72 P C -0.609 176.402 177.300 -0.483 0.000 1.171 72 P CA 0.605 63.364 63.100 -0.569 0.000 0.925 72 P CB 0.023 31.531 31.700 -0.321 0.000 0.760 73 I N -1.525 118.870 120.570 -0.291 0.000 7.450 73 I HA -0.134 4.035 4.170 -0.000 0.000 0.126 73 I C 0.207 176.011 176.117 -0.523 0.000 1.839 73 I CA 0.446 61.560 61.300 -0.310 0.000 2.040 73 I CB -2.765 35.107 38.000 -0.213 0.000 3.653 73 I HN 0.204 nan 8.210 nan 0.000 0.170 74 T N 2.706 117.050 114.554 -0.349 0.000 2.902 74 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 74 T C 0.056 174.599 174.700 -0.263 0.000 0.992 74 T CA -0.476 61.428 62.100 -0.326 0.000 1.015 74 T CB 3.104 71.846 68.868 -0.210 0.000 1.044 74 T HN 0.522 nan 8.240 nan 0.000 0.520 75 E N 0.031 120.097 120.200 -0.224 0.000 2.355 75 E HA 0.520 4.870 4.350 -0.000 0.000 0.261 75 E C -0.709 175.832 176.600 -0.098 0.000 0.943 75 E CA -1.064 55.248 56.400 -0.147 0.000 0.806 75 E CB 2.023 31.642 29.700 -0.135 0.000 1.286 75 E HN 0.545 nan 8.360 nan 0.000 0.424 76 K N 0.867 121.227 120.400 -0.066 0.000 2.350 76 K HA 0.463 4.783 4.320 -0.000 0.000 0.241 76 K C -2.410 174.169 176.600 -0.035 0.000 0.994 76 K CA -1.849 54.409 56.287 -0.047 0.000 0.839 76 K CB 1.434 33.911 32.500 -0.038 0.000 1.244 76 K HN 0.265 nan 8.250 nan 0.000 0.443 77 P HA -0.077 nan 4.420 nan 0.000 0.271 77 P C 0.033 177.324 177.300 -0.015 0.000 1.228 77 P CA 0.042 63.130 63.100 -0.019 0.000 0.797 77 P CB 0.350 32.041 31.700 -0.016 0.000 0.914 78 L N -0.912 120.305 121.223 -0.010 0.000 2.627 78 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 78 L C 1.015 177.881 176.870 -0.006 0.000 1.144 78 L CA 0.860 55.696 54.840 -0.006 0.000 0.892 78 L CB -1.152 40.905 42.059 -0.003 0.000 1.039 78 L HN 0.353 nan 8.230 nan 0.000 0.442 79 A N -1.007 121.809 122.820 -0.008 0.000 2.948 79 A HA 0.418 4.738 4.320 -0.000 0.000 0.220 79 A C -0.680 176.899 177.584 -0.008 0.000 1.392 79 A CA -0.322 51.711 52.037 -0.007 0.000 1.430 79 A CB -0.403 18.594 19.000 -0.005 0.000 1.161 79 A HN -0.070 nan 8.150 nan 0.000 0.840 80 V N 0.223 120.131 119.914 -0.011 0.000 2.612 80 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 80 V C 0.604 176.691 176.094 -0.011 0.000 1.046 80 V CA -0.781 61.513 62.300 -0.011 0.000 0.946 80 V CB 1.458 33.272 31.823 -0.015 0.000 1.003 80 V HN 0.671 nan 8.190 nan 0.000 0.459 81 R N 4.836 125.330 120.500 -0.011 0.000 2.401 81 R HA 0.252 4.592 4.340 -0.000 0.000 0.299 81 R C 0.243 176.535 176.300 -0.012 0.000 1.064 81 R CA -0.241 55.853 56.100 -0.010 0.000 1.000 81 R CB 0.325 30.620 30.300 -0.009 0.000 0.973 81 R HN 0.676 nan 8.270 nan 0.000 0.438 82 M N 2.530 122.122 119.600 -0.013 0.000 2.199 82 M HA -0.051 4.429 4.480 -0.000 0.000 0.346 82 M C 0.656 176.947 176.300 -0.016 0.000 1.120 82 M CA 1.472 56.763 55.300 -0.015 0.000 0.932 82 M CB -0.575 32.016 32.600 -0.014 0.000 1.724 82 M HN 0.883 nan 8.290 nan 0.000 0.465 83 G N 4.669 113.458 108.800 -0.019 0.000 2.880 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 83 G C 0.388 175.278 174.900 -0.016 0.000 0.486 83 G CA -0.075 45.014 45.100 -0.019 0.000 0.914 83 G HN 0.795 nan 8.290 nan 0.000 0.427 84 K N 0.437 120.827 120.400 -0.017 0.000 2.398 84 K HA 0.304 4.624 4.320 -0.000 0.000 0.176 84 K C 0.587 177.179 176.600 -0.014 0.000 1.870 84 K CA 0.703 56.982 56.287 -0.014 0.000 1.038 84 K CB 0.696 33.188 32.500 -0.013 0.000 1.717 84 K HN 2.314 nan 8.250 nan 0.000 0.546 85 G N 2.130 110.920 108.800 -0.017 0.000 2.380 85 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.250 85 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.250 85 G C -1.075 173.813 174.900 -0.020 0.000 1.578 85 G CA -0.893 44.198 45.100 -0.015 0.000 0.974 85 G HN -0.007 nan 8.290 nan 0.000 0.680 86 K N 0.777 121.165 120.400 -0.020 0.000 2.547 86 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 86 K C 1.373 177.953 176.600 -0.035 0.000 1.001 86 K CA 1.023 57.294 56.287 -0.027 0.000 1.111 86 K CB 0.192 32.681 32.500 -0.018 0.000 0.832 86 K HN 0.938 nan 8.250 nan 0.000 0.485 87 G N 3.089 111.859 108.800 -0.050 0.000 2.634 87 G HA2 0.001 3.961 3.960 -0.000 0.000 0.255 87 G HA3 0.001 3.961 3.960 -0.000 0.000 0.255 87 G C -0.582 174.272 174.900 -0.076 0.000 1.205 87 G CA -0.763 44.301 45.100 -0.060 0.000 0.884 87 G HN 0.843 nan 8.290 nan 0.000 0.549 88 N N -1.087 117.567 118.700 -0.076 0.000 2.482 88 N HA 0.279 5.019 4.740 -0.000 0.000 0.260 88 N C 0.251 175.667 175.510 -0.155 0.000 1.236 88 N CA -0.534 52.463 53.050 -0.088 0.000 0.938 88 N CB 1.154 39.605 38.487 -0.060 0.000 1.128 88 N HN 0.559 nan 8.380 nan 0.000 0.448 89 V N -1.748 118.048 119.914 -0.197 0.000 2.557 89 V HA 0.053 4.173 4.120 -0.000 0.000 0.301 89 V C 0.854 176.743 176.094 -0.341 0.000 1.026 89 V CA -0.035 62.051 62.300 -0.356 0.000 1.137 89 V CB 0.504 32.036 31.823 -0.485 0.000 0.917 89 V HN 0.739 nan 8.190 nan 0.000 0.484 90 E N 3.654 123.581 120.200 -0.455 0.000 2.079 90 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 90 E C 0.433 176.872 176.600 -0.268 0.000 0.961 90 E CA 1.503 57.695 56.400 -0.346 0.000 0.823 90 E CB 0.174 29.633 29.700 -0.403 0.000 0.789 90 E HN 0.989 nan 8.360 nan 0.000 0.459 91 Y N -4.384 115.741 120.300 -0.290 0.000 3.168 91 Y HA 0.637 5.187 4.550 -0.000 0.000 0.291 91 Y C -1.327 174.255 175.900 -0.531 0.000 1.801 91 Y CA -1.734 56.218 58.100 -0.246 0.000 1.060 91 Y CB 0.738 39.158 38.460 -0.068 0.000 1.539 91 Y HN -0.218 nan 8.280 nan 0.000 0.500 92 W N 1.270 122.836 121.300 0.443 0.000 2.728 92 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 92 W C -1.141 175.492 176.519 0.191 0.000 1.012 92 W CA -0.708 56.783 57.345 0.243 0.000 1.279 92 W CB 1.854 31.362 29.460 0.080 0.000 1.289 92 W HN 0.462 nan 8.180 nan 0.000 0.418 93 V N 2.759 122.916 119.914 0.404 0.000 3.262 93 V HA 0.852 4.972 4.120 -0.000 0.000 0.313 93 V C -0.232 175.964 176.094 0.170 0.000 1.070 93 V CA -0.782 61.645 62.300 0.212 0.000 1.049 93 V CB 1.767 33.726 31.823 0.225 0.000 1.157 93 V HN 0.512 nan 8.190 nan 0.000 0.454 94 A N 3.866 126.745 122.820 0.097 0.000 2.545 94 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 94 A C -1.074 176.554 177.584 0.073 0.000 1.252 94 A CA -0.556 51.533 52.037 0.087 0.000 0.753 94 A CB 0.450 19.475 19.000 0.041 0.000 1.144 94 A HN 0.646 nan 8.150 nan 0.000 0.457 95 L N 3.107 124.382 121.223 0.087 0.000 2.615 95 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 95 L C 0.137 177.038 176.870 0.051 0.000 1.183 95 L CA 0.951 55.832 54.840 0.068 0.000 0.933 95 L CB -0.438 41.665 42.059 0.073 0.000 1.199 95 L HN 0.645 nan 8.230 nan 0.000 0.487 96 I N 1.466 122.058 120.570 0.038 0.000 2.689 96 I HA 0.747 4.917 4.170 -0.000 0.000 0.299 96 I C -0.628 175.502 176.117 0.022 0.000 1.059 96 I CA -0.545 60.770 61.300 0.025 0.000 1.055 96 I CB 1.992 40.000 38.000 0.014 0.000 1.243 96 I HN 0.606 nan 8.210 nan 0.000 0.425 97 Q N 2.794 122.604 119.800 0.016 0.000 2.528 97 Q HA 0.671 5.011 4.340 -0.000 0.000 0.289 97 Q C -3.059 172.946 176.000 0.009 0.000 1.091 97 Q CA -2.192 53.619 55.803 0.015 0.000 0.797 97 Q CB 0.987 29.735 28.738 0.016 0.000 1.466 97 Q HN 0.395 nan 8.270 nan 0.000 0.436 98 P HA 0.004 nan 4.420 nan 0.000 0.264 98 P C 0.117 177.417 177.300 -0.000 0.000 1.173 98 P CA 2.192 65.295 63.100 0.006 0.000 0.761 98 P CB 0.007 31.711 31.700 0.007 0.000 0.794 99 G N 1.140 109.938 108.800 -0.004 0.000 2.392 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.290 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.290 99 G C -0.303 174.587 174.900 -0.017 0.000 1.032 99 G CA -0.205 44.887 45.100 -0.012 0.000 1.269 99 G HN 0.557 nan 8.290 nan 0.000 0.511 100 K N 0.314 120.702 120.400 -0.020 0.000 2.443 100 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 100 K C -0.154 176.420 176.600 -0.043 0.000 0.933 100 K CA -0.954 55.317 56.287 -0.026 0.000 0.792 100 K CB 2.129 34.619 32.500 -0.018 0.000 1.185 100 K HN 0.564 nan 8.250 nan 0.000 0.425 101 V N 7.351 127.235 119.914 -0.049 0.000 2.370 101 V HA 0.058 4.178 4.120 -0.000 0.000 0.257 101 V C 1.125 177.159 176.094 -0.101 0.000 1.064 101 V CA -0.129 62.132 62.300 -0.065 0.000 0.975 101 V CB -0.137 31.659 31.823 -0.046 0.000 1.067 101 V HN 0.664 nan 8.190 nan 0.000 0.485 102 L N 6.775 127.914 121.223 -0.140 0.000 2.007 102 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 102 L C 0.418 176.924 176.870 -0.608 0.000 1.073 102 L CA 1.811 56.444 54.840 -0.345 0.000 0.744 102 L CB -0.922 41.032 42.059 -0.175 0.000 0.898 102 L HN 0.643 nan 8.230 nan 0.000 0.435 103 Y N -1.647 118.657 120.300 0.007 0.000 2.638 103 Y HA 0.494 5.044 4.550 -0.000 0.000 0.339 103 Y C -0.221 175.731 175.900 0.087 0.000 1.084 103 Y CA -1.228 56.941 58.100 0.115 0.000 1.068 103 Y CB 1.390 39.985 38.460 0.224 0.000 1.294 103 Y HN -0.058 nan 8.280 nan 0.000 0.480 104 E N 1.721 122.217 120.200 0.494 0.000 2.278 104 E HA 0.444 4.794 4.350 -0.000 0.000 0.272 104 E C -1.362 175.649 176.600 0.685 0.000 0.890 104 E CA -0.667 55.985 56.400 0.421 0.000 0.770 104 E CB 3.141 32.975 29.700 0.223 0.000 1.212 104 E HN 0.549 nan 8.360 nan 0.000 0.415 105 M N 1.798 121.818 119.600 0.701 0.000 2.762 105 M HA 0.306 4.786 4.480 -0.000 0.000 0.306 105 M C -0.673 175.905 176.300 0.464 0.000 1.223 105 M CA 0.059 55.775 55.300 0.692 0.000 0.896 105 M CB 1.736 34.806 32.600 0.784 0.000 1.684 105 M HN 0.646 nan 8.290 nan 0.000 0.491 106 D N -0.160 120.487 120.400 0.411 0.000 2.573 106 D HA 0.173 4.813 4.640 -0.000 0.000 0.118 106 D C 0.433 176.880 176.300 0.245 0.000 1.480 106 D CA 0.302 54.425 54.000 0.206 0.000 1.470 106 D CB -0.068 40.861 40.800 0.216 0.000 2.083 106 D HN 0.722 nan 8.370 nan 0.000 0.220 107 G N 1.296 110.230 108.800 0.223 0.000 2.686 107 G HA2 0.416 4.376 3.960 -0.000 0.000 0.280 107 G HA3 0.416 4.376 3.960 -0.000 0.000 0.280 107 G C -0.280 174.724 174.900 0.174 0.000 0.666 107 G CA 0.840 46.042 45.100 0.171 0.000 2.114 107 G HN 0.687 nan 8.290 nan 0.000 0.553 108 V N 2.831 122.883 119.914 0.230 0.000 2.827 108 V HA 0.280 4.400 4.120 -0.000 0.000 0.250 108 V C -2.663 173.582 176.094 0.251 0.000 1.755 108 V CA -1.476 60.936 62.300 0.186 0.000 0.888 108 V CB 2.164 34.064 31.823 0.129 0.000 1.303 108 V HN 0.358 nan 8.190 nan 0.000 0.470 109 P HA 0.135 nan 4.420 nan 0.000 0.265 109 P C 0.829 178.099 177.300 -0.050 0.000 1.187 109 P CA 0.591 63.753 63.100 0.104 0.000 0.766 109 P CB 0.416 32.140 31.700 0.039 0.000 0.820 110 E N 1.854 121.978 120.200 -0.127 0.000 2.209 110 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 110 E C 1.123 177.512 176.600 -0.351 0.000 0.993 110 E CA 1.132 57.191 56.400 -0.568 0.000 0.819 110 E CB -0.385 29.159 29.700 -0.259 0.000 0.745 110 E HN 0.367 nan 8.360 nan 0.000 0.477 111 E N 0.230 120.324 120.200 -0.177 0.000 2.267 111 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 111 E C 1.594 178.084 176.600 -0.183 0.000 0.998 111 E CA 0.651 56.960 56.400 -0.152 0.000 0.830 111 E CB 0.076 29.729 29.700 -0.079 0.000 0.751 111 E HN 0.314 nan 8.360 nan 0.000 0.491 112 L N -1.222 119.888 121.223 -0.190 0.000 2.435 112 L HA 0.274 4.614 4.340 -0.000 0.000 0.195 112 L C 1.978 178.694 176.870 -0.256 0.000 1.072 112 L CA 1.320 56.052 54.840 -0.180 0.000 0.833 112 L CB -1.084 40.908 42.059 -0.112 0.000 1.081 112 L HN 0.150 nan 8.230 nan 0.000 0.485 113 A N 0.566 123.213 122.820 -0.288 0.000 1.917 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 113 A C 2.392 179.758 177.584 -0.363 0.000 1.182 113 A CA 2.096 53.941 52.037 -0.320 0.000 0.633 113 A CB -0.662 18.203 19.000 -0.225 0.000 0.819 113 A HN 0.477 nan 8.150 nan 0.000 0.448 114 R N -0.656 119.503 120.500 -0.568 0.000 2.070 114 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 114 R C 0.937 176.965 176.300 -0.453 0.000 1.137 114 R CA 1.346 56.868 56.100 -0.964 0.000 0.945 114 R CB -0.116 29.492 30.300 -1.154 0.000 0.845 114 R HN 0.332 nan 8.270 nan 0.000 0.430 115 E N -0.202 119.796 120.200 -0.336 0.000 2.545 115 E HA 0.054 4.404 4.350 -0.000 0.000 0.271 115 E C -0.505 175.978 176.600 -0.194 0.000 1.508 115 E CA 0.142 56.414 56.400 -0.213 0.000 1.774 115 E CB 0.672 30.270 29.700 -0.170 0.000 1.460 115 E HN 0.467 nan 8.360 nan 0.000 0.449 116 A N -0.209 122.476 122.820 -0.226 0.000 1.690 116 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 116 A C 1.128 178.589 177.584 -0.206 0.000 1.785 116 A CA -0.207 51.670 52.037 -0.266 0.000 1.230 116 A CB -0.404 18.341 19.000 -0.424 0.000 1.175 116 A HN 0.209 nan 8.150 nan 0.000 0.468 117 F N 1.787 121.727 119.950 -0.017 0.000 2.333 117 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 117 F C 2.092 177.900 175.800 0.014 0.000 1.083 117 F CA 1.551 59.572 58.000 0.034 0.000 1.395 117 F CB -0.057 39.049 39.000 0.176 0.000 1.056 117 F HN 0.274 nan 8.300 nan 0.000 0.529 118 K N 1.049 121.524 120.400 0.126 0.000 1.984 118 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 118 K C 1.917 178.538 176.600 0.036 0.000 1.046 118 K CA 1.383 57.708 56.287 0.064 0.000 0.934 118 K CB -0.403 32.095 32.500 -0.003 0.000 0.717 118 K HN 0.244 nan 8.250 nan 0.000 0.438 119 L N 0.356 121.576 121.223 -0.006 0.000 2.447 119 L HA -0.135 4.205 4.340 -0.000 0.000 0.225 119 L C 2.323 179.188 176.870 -0.008 0.000 1.148 119 L CA 0.894 55.722 54.840 -0.020 0.000 0.808 119 L CB -0.491 41.538 42.059 -0.050 0.000 0.928 119 L HN 0.279 nan 8.230 nan 0.000 0.448 120 A N 0.082 122.912 122.820 0.018 0.000 1.920 120 A HA 0.266 4.586 4.320 -0.000 0.000 0.209 120 A C 2.532 180.154 177.584 0.063 0.000 1.229 120 A CA 0.759 52.808 52.037 0.021 0.000 0.671 120 A CB -0.540 18.475 19.000 0.024 0.000 0.886 120 A HN 0.259 nan 8.150 nan 0.000 0.461 121 A N 0.240 123.127 122.820 0.111 0.000 2.024 121 A HA 0.157 4.477 4.320 -0.000 0.000 0.220 121 A C 2.322 179.949 177.584 0.072 0.000 1.164 121 A CA 1.861 53.967 52.037 0.114 0.000 0.643 121 A CB -0.875 18.203 19.000 0.130 0.000 0.806 121 A HN 1.100 nan 8.150 nan 0.000 0.451 122 A N -0.254 122.596 122.820 0.051 0.000 2.032 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 122 A C 1.991 179.592 177.584 0.028 0.000 1.165 122 A CA 1.845 53.901 52.037 0.031 0.000 0.645 122 A CB -0.229 18.781 19.000 0.017 0.000 0.807 122 A HN 0.406 nan 8.150 nan 0.000 0.453 123 K N -0.676 119.743 120.400 0.033 0.000 2.284 123 K HA 0.256 4.576 4.320 -0.000 0.000 0.198 123 K C 0.492 177.117 176.600 0.041 0.000 1.048 123 K CA 0.031 56.335 56.287 0.028 0.000 0.987 123 K CB -0.325 32.188 32.500 0.021 0.000 0.800 123 K HN 0.435 nan 8.250 nan 0.000 0.486 124 L N 2.936 124.197 121.223 0.064 0.000 2.410 124 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 124 L C -1.283 175.618 176.870 0.051 0.000 1.152 124 L CA -1.230 53.655 54.840 0.075 0.000 0.855 124 L CB 0.670 42.799 42.059 0.116 0.000 1.129 124 L HN -0.093 nan 8.230 nan 0.000 0.463 125 P HA -0.080 nan 4.420 nan 0.000 0.215 125 P C -0.013 177.305 177.300 0.031 0.000 1.157 125 P CA 0.926 64.041 63.100 0.026 0.000 0.863 125 P CB 0.207 31.916 31.700 0.015 0.000 0.787 126 I N 0.246 120.838 120.570 0.037 0.000 2.638 126 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 126 I C 0.880 177.024 176.117 0.044 0.000 1.088 126 I CA -0.469 60.853 61.300 0.036 0.000 1.397 126 I CB 0.078 38.099 38.000 0.035 0.000 1.414 126 I HN -0.129 nan 8.210 nan 0.000 0.566 127 K N 3.898 124.321 120.400 0.039 0.000 2.228 127 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 127 K C -0.097 176.532 176.600 0.049 0.000 1.088 127 K CA -0.447 55.866 56.287 0.043 0.000 0.941 127 K CB -0.725 31.796 32.500 0.034 0.000 1.158 127 K HN 0.748 nan 8.250 nan 0.000 0.438 128 T N -0.174 114.418 114.554 0.064 0.000 2.874 128 T HA 0.228 4.578 4.350 -0.000 0.000 0.281 128 T C 0.239 174.988 174.700 0.082 0.000 0.994 128 T CA -0.602 61.540 62.100 0.070 0.000 1.015 128 T CB 1.783 70.706 68.868 0.091 0.000 1.028 128 T HN 0.474 nan 8.240 nan 0.000 0.523 129 T N -0.165 114.438 114.554 0.081 0.000 2.883 129 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 129 T C -1.599 173.203 174.700 0.169 0.000 1.041 129 T CA -0.815 61.353 62.100 0.114 0.000 1.007 129 T CB 0.982 69.899 68.868 0.081 0.000 1.220 129 T HN 0.536 nan 8.240 nan 0.000 0.552 130 F N 2.066 122.029 119.950 0.022 0.000 2.432 130 F HA 0.699 5.226 4.527 -0.000 0.000 0.329 130 F C -0.186 175.633 175.800 0.031 0.000 1.076 130 F CA -0.509 57.507 58.000 0.027 0.000 1.018 130 F CB 1.208 40.247 39.000 0.065 0.000 1.201 130 F HN 0.431 nan 8.300 nan 0.000 0.489 131 V N 0.278 119.749 119.914 -0.738 0.000 3.156 131 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 131 V C -0.744 175.016 176.094 -0.556 0.000 1.234 131 V CA -0.343 61.678 62.300 -0.466 0.000 1.065 131 V CB 1.402 33.057 31.823 -0.280 0.000 1.088 131 V HN 0.978 nan 8.190 nan 0.000 0.451 132 T N -2.872 111.547 114.554 -0.226 0.000 2.838 132 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 132 T C 0.544 175.169 174.700 -0.125 0.000 1.113 132 T CA -0.060 61.986 62.100 -0.091 0.000 1.008 132 T CB 2.121 71.009 68.868 0.034 0.000 1.259 132 T HN 0.970 nan 8.240 nan 0.000 0.520 133 K N 0.858 121.171 120.400 -0.146 0.000 1.977 133 K HA -0.047 4.273 4.320 -0.000 0.000 0.218 133 K C -0.318 176.209 176.600 -0.120 0.000 1.051 133 K CA 2.011 58.197 56.287 -0.167 0.000 0.953 133 K CB -0.976 31.415 32.500 -0.182 0.000 0.727 133 K HN 0.953 nan 8.250 nan 0.000 0.445 134 T N -0.555 113.949 114.554 -0.083 0.000 0.543 134 T HA -0.102 4.248 4.350 -0.000 0.000 0.774 134 T C 0.683 175.340 174.700 -0.073 0.000 0.992 134 T CA 0.224 62.286 62.100 -0.063 0.000 4.075 134 T CB -0.523 68.309 68.868 -0.060 0.000 2.302 134 T HN 0.098 nan 8.240 nan 0.000 0.398 135 V N 2.226 122.106 119.914 -0.057 0.000 2.490 135 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 135 V C 1.152 177.208 176.094 -0.063 0.000 1.061 135 V CA 2.052 64.317 62.300 -0.058 0.000 1.064 135 V CB -0.647 31.150 31.823 -0.043 0.000 0.670 135 V HN 0.802 nan 8.190 nan 0.000 0.461 136 M N 0.000 119.566 119.600 -0.057 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 136 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411