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 2wwq_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 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.692 123.797 121.223 -0.196 0.000 2.333 2 L HA 0.634 4.975 4.340 0.000 0.000 0.280 2 L C -0.616 175.883 176.870 -0.618 0.000 1.004 2 L CA -0.027 54.574 54.840 -0.398 0.000 0.820 2 L CB 1.589 43.252 42.059 -0.659 0.000 1.247 2 L HN 0.431 nan 8.230 nan 0.000 0.416 3 Q N 2.836 122.326 119.800 -0.516 0.000 2.874 3 Q HA 0.487 4.828 4.340 0.000 0.000 0.303 3 Q C -3.048 172.780 176.000 -0.286 0.000 0.876 3 Q CA -1.820 53.465 55.803 -0.863 0.000 0.765 3 Q CB 0.513 28.205 28.738 -1.744 0.000 1.478 3 Q HN 0.185 nan 8.270 nan 0.000 0.434 4 P HA 0.160 nan 4.420 nan 0.000 0.261 4 P C -0.015 177.202 177.300 -0.138 0.000 1.203 4 P CA 0.206 63.211 63.100 -0.159 0.000 0.767 4 P CB 0.475 32.109 31.700 -0.109 0.000 0.785 5 K N 2.497 122.851 120.400 -0.077 0.000 2.057 5 K HA -0.101 4.220 4.320 0.000 0.000 0.206 5 K C 1.065 177.642 176.600 -0.039 0.000 1.050 5 K CA 1.023 57.278 56.287 -0.054 0.000 0.935 5 K CB 0.027 32.501 32.500 -0.043 0.000 0.715 5 K HN 0.294 nan 8.250 nan 0.000 0.439 6 R N 2.551 123.026 120.500 -0.043 0.000 2.215 6 R HA 0.056 4.397 4.340 0.000 0.000 0.337 6 R C -0.939 175.343 176.300 -0.030 0.000 1.010 6 R CA -0.247 55.833 56.100 -0.033 0.000 0.871 6 R CB 0.713 30.987 30.300 -0.043 0.000 1.134 6 R HN 0.060 nan 8.270 nan 0.000 0.477 7 T N 1.003 115.558 114.554 0.001 0.000 2.853 7 T HA 0.043 4.393 4.350 0.000 0.000 0.298 7 T C 1.114 175.801 174.700 -0.022 0.000 0.978 7 T CA -0.487 61.640 62.100 0.045 0.000 1.152 7 T CB 1.379 70.337 68.868 0.150 0.000 0.914 7 T HN 0.680 nan 8.240 nan 0.000 0.539 8 K N 1.571 121.953 120.400 -0.030 0.000 2.103 8 K HA 0.009 4.329 4.320 0.000 0.000 0.207 8 K C -0.414 175.915 176.600 -0.452 0.000 1.048 8 K CA 1.067 57.240 56.287 -0.190 0.000 0.930 8 K CB 0.061 32.506 32.500 -0.092 0.000 0.716 8 K HN 0.646 nan 8.250 nan 0.000 0.444 9 F N -2.577 117.431 119.950 0.096 0.000 2.741 9 F HA 0.254 4.781 4.527 0.000 0.000 0.311 9 F C 0.502 176.377 175.800 0.124 0.000 1.149 9 F CA -1.006 57.044 58.000 0.083 0.000 0.930 9 F CB 1.247 40.280 39.000 0.056 0.000 1.312 9 F HN -0.389 nan 8.300 nan 0.000 0.450 10 R N 0.456 121.177 120.500 0.368 0.000 2.075 10 R HA 0.241 4.581 4.340 0.000 0.000 0.220 10 R C -0.215 176.175 176.300 0.150 0.000 1.118 10 R CA 1.158 57.398 56.100 0.233 0.000 0.986 10 R CB 0.143 30.544 30.300 0.169 0.000 0.884 10 R HN 0.427 nan 8.270 nan 0.000 0.439 11 K N -0.787 119.673 120.400 0.099 0.000 2.352 11 K HA 0.508 4.828 4.320 0.000 0.000 0.240 11 K C -0.563 176.030 176.600 -0.011 0.000 1.017 11 K CA -0.816 55.473 56.287 0.004 0.000 0.851 11 K CB 1.922 34.419 32.500 -0.005 0.000 1.261 11 K HN -0.145 nan 8.250 nan 0.000 0.451 12 M N 0.048 119.626 119.600 -0.035 0.000 3.084 12 M HA 0.261 4.741 4.480 0.000 0.000 0.273 12 M C -0.819 175.495 176.300 0.025 0.000 1.242 12 M CA -0.612 54.645 55.300 -0.072 0.000 0.819 12 M CB 1.449 34.030 32.600 -0.032 0.000 1.625 12 M HN 0.677 nan 8.290 nan 0.000 0.493 13 H N -0.431 118.621 119.070 -0.031 0.000 2.500 13 H HA 0.240 4.796 4.556 0.000 0.000 0.351 13 H C 0.365 175.676 175.328 -0.028 0.000 1.281 13 H CA -0.676 55.353 56.048 -0.032 0.000 1.368 13 H CB 1.391 31.137 29.762 -0.026 0.000 1.616 13 H HN 0.442 nan 8.280 nan 0.000 0.591 14 K N 0.809 121.283 120.400 0.124 0.000 2.020 14 K HA -0.072 4.248 4.320 0.000 0.000 0.212 14 K C 0.395 177.024 176.600 0.048 0.000 1.050 14 K CA 1.427 57.741 56.287 0.044 0.000 0.929 14 K CB -0.710 31.793 32.500 0.004 0.000 0.714 14 K HN 0.899 nan 8.250 nan 0.000 0.443 15 G N -0.456 108.389 108.800 0.075 0.000 2.814 15 G HA2 -0.170 3.791 3.960 0.000 0.000 0.677 15 G HA3 -0.170 3.791 3.960 0.000 0.000 0.677 15 G C -1.127 173.792 174.900 0.032 0.000 1.429 15 G CA -0.185 44.949 45.100 0.057 0.000 0.868 15 G HN 0.269 nan 8.290 nan 0.000 0.553 16 R N 0.257 120.774 120.500 0.028 0.000 2.771 16 R HA 0.463 4.803 4.340 0.000 0.000 0.274 16 R C -0.376 175.933 176.300 0.015 0.000 0.987 16 R CA -1.126 54.983 56.100 0.016 0.000 0.908 16 R CB 1.551 31.859 30.300 0.014 0.000 1.213 16 R HN 0.659 nan 8.270 nan 0.000 0.468 17 N N 1.310 120.015 118.700 0.009 0.000 2.509 17 N HA 0.315 5.055 4.740 0.000 0.000 0.287 17 N C 0.526 176.040 175.510 0.006 0.000 1.121 17 N CA -0.307 52.747 53.050 0.008 0.000 0.977 17 N CB 1.451 39.940 38.487 0.003 0.000 1.167 17 N HN 0.228 nan 8.380 nan 0.000 0.476 18 R N 0.531 121.035 120.500 0.007 0.000 2.531 18 R HA 0.250 4.590 4.340 0.000 0.000 0.316 18 R C 0.807 177.109 176.300 0.003 0.000 0.955 18 R CA -0.257 55.846 56.100 0.005 0.000 1.120 18 R CB -0.140 30.164 30.300 0.007 0.000 1.361 18 R HN 0.900 nan 8.270 nan 0.000 0.534 19 G N 1.931 110.732 108.800 0.002 0.000 2.692 19 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 19 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 19 G C -0.083 174.817 174.900 -0.001 0.000 1.340 19 G CA -0.083 45.017 45.100 -0.001 0.000 0.896 19 G HN 0.261 nan 8.290 nan 0.000 0.570 20 L N -3.314 117.906 121.223 -0.005 0.000 1.587 20 L HA 0.101 4.441 4.340 0.000 0.000 0.352 20 L C 0.692 177.558 176.870 -0.007 0.000 1.064 20 L CA 1.234 56.070 54.840 -0.007 0.000 1.224 20 L CB -1.391 40.664 42.059 -0.006 0.000 0.539 20 L HN 2.741 nan 8.230 nan 0.000 0.241 21 A N -0.171 122.643 122.820 -0.010 0.000 2.529 21 A HA 0.842 5.162 4.320 0.000 0.000 0.296 21 A C -0.514 177.062 177.584 -0.012 0.000 1.205 21 A CA 0.374 52.405 52.037 -0.011 0.000 0.671 21 A CB 1.725 20.715 19.000 -0.018 0.000 1.301 21 A HN 1.045 nan 8.150 nan 0.000 0.450 22 Q N -1.697 118.095 119.800 -0.014 0.000 1.793 22 Q HA 0.262 4.602 4.340 0.000 0.000 0.186 22 Q C 0.366 176.352 176.000 -0.023 0.000 0.714 22 Q CA 0.616 56.408 55.803 -0.017 0.000 0.808 22 Q CB -0.300 28.431 28.738 -0.012 0.000 1.211 22 Q HN 1.370 nan 8.270 nan 0.000 0.402 23 G N 1.021 109.810 108.800 -0.019 0.000 2.922 23 G HA2 0.467 4.428 3.960 0.000 0.000 0.335 23 G HA3 0.467 4.428 3.960 0.000 0.000 0.335 23 G C 0.051 174.931 174.900 -0.034 0.000 1.016 23 G CA 0.178 45.266 45.100 -0.020 0.000 1.306 23 G HN 0.301 nan 8.290 nan 0.000 0.465 24 T N -1.851 112.673 114.554 -0.049 0.000 3.262 24 T HA 0.281 4.632 4.350 0.000 0.000 0.300 24 T C -0.388 174.266 174.700 -0.076 0.000 0.959 24 T CA -0.301 61.765 62.100 -0.057 0.000 0.936 24 T CB 0.676 69.515 68.868 -0.048 0.000 1.169 24 T HN 0.393 nan 8.240 nan 0.000 0.532 25 D N 1.355 121.702 120.400 -0.088 0.000 2.859 25 D HA 0.465 5.105 4.640 0.000 0.000 0.223 25 D C -0.369 175.847 176.300 -0.140 0.000 1.218 25 D CA -0.639 53.291 54.000 -0.117 0.000 0.850 25 D CB 2.408 43.136 40.800 -0.120 0.000 1.656 25 D HN 0.205 nan 8.370 nan 0.000 0.484 26 V N 1.349 121.162 119.914 -0.169 0.000 2.649 26 V HA 0.627 4.748 4.120 0.000 0.000 0.292 26 V C 0.344 176.246 176.094 -0.319 0.000 1.055 26 V CA -0.032 62.151 62.300 -0.197 0.000 1.023 26 V CB 1.436 33.153 31.823 -0.178 0.000 0.992 26 V HN 0.589 nan 8.190 nan 0.000 0.480 27 S N 1.712 117.099 115.700 -0.522 0.000 2.817 27 S HA 0.417 4.888 4.470 0.000 0.000 0.262 27 S C 0.510 174.337 174.600 -1.289 0.000 1.051 27 S CA 0.034 57.740 58.200 -0.823 0.000 1.185 27 S CB 0.103 62.708 63.200 -0.992 0.000 1.152 27 S HN 0.802 nan 8.310 nan 0.000 0.653 28 F N 1.122 120.750 119.950 -0.537 0.000 2.729 28 F HA 0.416 4.944 4.527 0.000 0.000 0.304 28 F C 1.664 176.899 175.800 -0.940 0.000 1.008 28 F CA -0.303 57.110 58.000 -0.979 0.000 1.188 28 F CB -0.630 37.171 39.000 -1.999 0.000 0.980 28 F HN 0.157 nan 8.300 nan 0.000 0.627 29 G N 0.161 108.713 108.800 -0.413 0.000 2.611 29 G HA2 0.377 4.337 3.960 0.000 0.000 0.273 29 G HA3 0.377 4.337 3.960 0.000 0.000 0.273 29 G C 0.666 175.455 174.900 -0.185 0.000 1.305 29 G CA 0.361 45.403 45.100 -0.097 0.000 1.010 29 G HN 0.240 nan 8.290 nan 0.000 0.509 30 S N -2.389 113.175 115.700 -0.227 0.000 2.615 30 S HA 0.385 4.855 4.470 0.000 0.000 0.277 30 S C -0.107 173.674 174.600 -1.364 0.000 1.068 30 S CA -0.376 57.430 58.200 -0.657 0.000 1.315 30 S CB 0.285 63.108 63.200 -0.629 0.000 1.193 30 S HN 0.345 nan 8.310 nan 0.000 0.656 31 F N 0.653 120.655 119.950 0.088 0.000 2.643 31 F HA 0.825 5.352 4.527 0.000 0.000 0.314 31 F C 0.522 176.362 175.800 0.067 0.000 1.096 31 F CA -0.319 57.668 58.000 -0.021 0.000 0.953 31 F CB 1.935 41.028 39.000 0.155 0.000 1.345 31 F HN 0.301 nan 8.300 nan 0.000 0.468 32 G N 0.413 109.169 108.800 -0.073 0.000 2.495 32 G HA2 0.620 4.580 3.960 0.000 0.000 0.294 32 G HA3 0.620 4.580 3.960 0.000 0.000 0.294 32 G C -2.523 172.004 174.900 -0.622 0.000 1.397 32 G CA -0.842 44.123 45.100 -0.225 0.000 0.790 32 G HN 0.582 nan 8.290 nan 0.000 0.486 33 L N 0.801 121.653 121.223 -0.619 0.000 2.385 33 L HA 0.509 4.849 4.340 0.000 0.000 0.273 33 L C 0.344 177.035 176.870 -0.300 0.000 0.990 33 L CA -0.937 53.620 54.840 -0.472 0.000 0.821 33 L CB 2.281 44.028 42.059 -0.520 0.000 1.279 33 L HN 0.802 nan 8.230 nan 0.000 0.412 34 K N 2.270 122.550 120.400 -0.200 0.000 2.267 34 K HA 0.899 5.220 4.320 0.000 0.000 0.236 34 K C -0.519 176.008 176.600 -0.121 0.000 1.030 34 K CA -0.798 55.402 56.287 -0.144 0.000 0.930 34 K CB 1.534 33.974 32.500 -0.100 0.000 1.182 34 K HN 0.455 nan 8.250 nan 0.000 0.474 35 A N 0.596 123.362 122.820 -0.090 0.000 2.282 35 A HA 0.566 4.887 4.320 0.000 0.000 0.319 35 A C -0.871 176.688 177.584 -0.041 0.000 1.121 35 A CA -0.852 51.145 52.037 -0.066 0.000 0.836 35 A CB 1.148 20.113 19.000 -0.059 0.000 1.146 35 A HN 0.384 nan 8.150 nan 0.000 0.494 36 V N 1.226 121.123 119.914 -0.028 0.000 2.531 36 V HA 0.720 4.840 4.120 0.000 0.000 0.301 36 V C 0.620 176.706 176.094 -0.014 0.000 1.034 36 V CA 0.667 62.957 62.300 -0.016 0.000 0.865 36 V CB 0.618 32.436 31.823 -0.008 0.000 0.995 36 V HN 2.211 nan 8.190 nan 0.000 0.424 37 G N 4.926 113.719 108.800 -0.012 0.000 2.728 37 G HA2 -0.020 3.941 3.960 0.000 0.000 0.294 37 G HA3 -0.020 3.941 3.960 0.000 0.000 0.294 37 G C -0.756 174.137 174.900 -0.012 0.000 1.342 37 G CA -0.126 44.968 45.100 -0.010 0.000 0.866 37 G HN 1.213 nan 8.290 nan 0.000 0.534 38 R N -0.578 119.916 120.500 -0.009 0.000 2.710 38 R HA 0.877 5.217 4.340 0.000 0.000 0.270 38 R C 0.274 176.569 176.300 -0.009 0.000 1.021 38 R CA -0.189 55.906 56.100 -0.008 0.000 0.889 38 R CB 1.498 31.794 30.300 -0.006 0.000 1.243 38 R HN 2.622 nan 8.270 nan 0.000 0.464 39 G N 0.818 109.614 108.800 -0.008 0.000 2.398 39 G HA2 0.283 4.244 3.960 0.000 0.000 0.251 39 G HA3 0.283 4.244 3.960 0.000 0.000 0.251 39 G C -1.719 173.174 174.900 -0.011 0.000 1.277 39 G CA -1.063 44.029 45.100 -0.012 0.000 0.927 39 G HN 0.562 nan 8.290 nan 0.000 0.477 40 R N -0.794 119.698 120.500 -0.013 0.000 2.626 40 R HA 0.588 4.928 4.340 0.000 0.000 0.274 40 R C -0.903 175.401 176.300 0.006 0.000 1.031 40 R CA -0.696 55.399 56.100 -0.009 0.000 0.898 40 R CB 2.135 32.408 30.300 -0.046 0.000 1.222 40 R HN 0.418 nan 8.270 nan 0.000 0.455 41 L N 2.214 123.457 121.223 0.033 0.000 2.264 41 L HA 0.339 4.679 4.340 0.000 0.000 0.289 41 L C 1.132 178.041 176.870 0.065 0.000 1.044 41 L CA -0.482 54.392 54.840 0.058 0.000 0.807 41 L CB 1.621 43.734 42.059 0.090 0.000 1.192 41 L HN 0.870 nan 8.230 nan 0.000 0.425 42 T N -1.151 113.446 114.554 0.072 0.000 3.129 42 T HA 0.249 4.599 4.350 0.000 0.000 0.251 42 T C 1.163 175.951 174.700 0.146 0.000 1.117 42 T CA 0.368 62.539 62.100 0.117 0.000 1.034 42 T CB 0.477 69.436 68.868 0.152 0.000 0.968 42 T HN 0.881 nan 8.240 nan 0.000 0.526 43 A N 1.583 124.461 122.820 0.097 0.000 3.779 43 A HA -0.241 4.079 4.320 0.000 0.000 0.240 43 A C 1.604 179.218 177.584 0.050 0.000 0.903 43 A CA 1.033 53.105 52.037 0.059 0.000 1.633 43 A CB -2.093 16.923 19.000 0.027 0.000 0.917 43 A HN 0.516 nan 8.150 nan 0.000 0.761 44 R N -0.003 120.541 120.500 0.074 0.000 2.280 44 R HA 0.015 4.355 4.340 0.000 0.000 0.207 44 R C 2.093 178.427 176.300 0.056 0.000 1.043 44 R CA 1.316 57.451 56.100 0.059 0.000 1.006 44 R CB -0.164 30.180 30.300 0.074 0.000 0.885 44 R HN 0.835 nan 8.270 nan 0.000 0.467 45 Q N 0.285 120.129 119.800 0.072 0.000 2.134 45 Q HA 0.062 4.402 4.340 0.000 0.000 0.195 45 Q C 2.085 178.146 176.000 0.101 0.000 0.958 45 Q CA 0.738 56.595 55.803 0.089 0.000 0.840 45 Q CB 0.180 28.977 28.738 0.098 0.000 0.918 45 Q HN 0.302 nan 8.270 nan 0.000 0.467 46 I N 1.012 121.642 120.570 0.101 0.000 2.335 46 I HA -0.291 3.879 4.170 0.000 0.000 0.251 46 I C 2.331 178.434 176.117 -0.023 0.000 1.129 46 I CA 1.314 62.656 61.300 0.070 0.000 1.402 46 I CB -0.248 37.790 38.000 0.064 0.000 1.069 46 I HN 0.301 nan 8.210 nan 0.000 0.424 47 E N 1.212 121.408 120.200 -0.007 0.000 2.051 47 E HA -0.131 4.219 4.350 0.000 0.000 0.189 47 E C 2.367 178.950 176.600 -0.029 0.000 0.979 47 E CA 0.927 57.311 56.400 -0.026 0.000 0.803 47 E CB -0.007 29.688 29.700 -0.009 0.000 0.761 47 E HN 0.432 nan 8.360 nan 0.000 0.451 48 A N 1.129 123.946 122.820 -0.004 0.000 1.978 48 A HA -0.138 4.183 4.320 0.000 0.000 0.220 48 A C 2.278 179.854 177.584 -0.013 0.000 1.170 48 A CA 1.804 53.842 52.037 0.001 0.000 0.636 48 A CB -0.580 18.436 19.000 0.026 0.000 0.810 48 A HN 0.394 nan 8.150 nan 0.000 0.448 49 A N -0.390 122.412 122.820 -0.031 0.000 1.874 49 A HA -0.053 4.267 4.320 0.000 0.000 0.214 49 A C 2.235 179.717 177.584 -0.170 0.000 1.189 49 A CA 1.404 53.400 52.037 -0.070 0.000 0.615 49 A CB -0.485 18.475 19.000 -0.067 0.000 0.830 49 A HN 0.546 nan 8.150 nan 0.000 0.443 50 R N -0.709 119.662 120.500 -0.216 0.000 2.080 50 R HA -0.181 4.159 4.340 0.000 0.000 0.236 50 R C 2.319 178.541 176.300 -0.129 0.000 1.137 50 R CA 1.481 57.461 56.100 -0.201 0.000 0.943 50 R CB -0.306 29.899 30.300 -0.160 0.000 0.846 50 R HN 0.292 nan 8.270 nan 0.000 0.431 51 R N 0.478 120.924 120.500 -0.090 0.000 2.132 51 R HA -0.173 4.168 4.340 0.000 0.000 0.233 51 R C 2.274 178.541 176.300 -0.056 0.000 1.125 51 R CA 1.968 58.031 56.100 -0.062 0.000 0.914 51 R CB -1.338 28.937 30.300 -0.042 0.000 0.845 51 R HN 0.440 nan 8.270 nan 0.000 0.431 52 A N 1.106 123.901 122.820 -0.042 0.000 1.908 52 A HA -0.205 4.115 4.320 0.000 0.000 0.218 52 A C 2.436 179.993 177.584 -0.046 0.000 1.181 52 A CA 2.127 54.148 52.037 -0.027 0.000 0.627 52 A CB -0.531 18.470 19.000 0.003 0.000 0.818 52 A HN 0.308 nan 8.150 nan 0.000 0.445 53 M N -0.127 119.432 119.600 -0.069 0.000 2.082 53 M HA -0.203 4.277 4.480 0.000 0.000 0.258 53 M C 2.478 178.714 176.300 -0.107 0.000 1.071 53 M CA 2.475 57.710 55.300 -0.109 0.000 1.103 53 M CB -1.305 31.207 32.600 -0.145 0.000 1.307 53 M HN 0.705 nan 8.290 nan 0.000 0.409 54 T N -0.383 114.111 114.554 -0.101 0.000 2.607 54 T HA -0.180 4.171 4.350 0.000 0.000 0.267 54 T C 1.053 175.710 174.700 -0.072 0.000 1.049 54 T CA 0.949 62.993 62.100 -0.093 0.000 1.162 54 T CB -0.903 67.911 68.868 -0.090 0.000 0.863 54 T HN 0.390 nan 8.240 nan 0.000 0.424 55 R N 2.734 123.199 120.500 -0.058 0.000 2.842 55 R HA 0.432 4.772 4.340 0.000 0.000 0.260 55 R C 0.698 176.969 176.300 -0.048 0.000 1.495 55 R CA 0.356 56.428 56.100 -0.046 0.000 1.024 55 R CB -0.621 29.658 30.300 -0.035 0.000 1.147 55 R HN 0.680 nan 8.270 nan 0.000 0.553 56 A N 1.113 123.901 122.820 -0.053 0.000 3.540 56 A HA -0.156 4.164 4.320 0.000 0.000 0.195 56 A C 1.230 178.780 177.584 -0.056 0.000 1.308 56 A CA 0.188 52.194 52.037 -0.052 0.000 1.221 56 A CB -0.658 18.306 19.000 -0.060 0.000 0.893 56 A HN 0.326 nan 8.150 nan 0.000 0.419 57 V N -1.193 118.677 119.914 -0.073 0.000 3.141 57 V HA 0.134 4.254 4.120 0.000 0.000 0.265 57 V C 1.081 177.144 176.094 -0.051 0.000 1.126 57 V CA 1.304 63.564 62.300 -0.067 0.000 1.141 57 V CB -1.039 30.734 31.823 -0.083 0.000 0.743 57 V HN 0.649 nan 8.190 nan 0.000 0.492 58 K N 0.495 120.864 120.400 -0.052 0.000 2.179 58 K HA -0.258 4.062 4.320 0.000 0.000 0.144 58 K C 0.950 177.520 176.600 -0.049 0.000 1.469 58 K CA 1.915 58.175 56.287 -0.046 0.000 0.623 58 K CB -1.392 31.088 32.500 -0.034 0.000 0.552 58 K HN 0.440 nan 8.250 nan 0.000 0.958 59 R N 1.982 122.459 120.500 -0.038 0.000 2.426 59 R HA 0.116 4.456 4.340 0.000 0.000 0.263 59 R C 0.127 176.411 176.300 -0.027 0.000 0.961 59 R CA 0.339 56.416 56.100 -0.038 0.000 1.086 59 R CB -0.084 30.197 30.300 -0.031 0.000 1.186 59 R HN 0.412 nan 8.270 nan 0.000 0.537 60 Q N -0.498 119.289 119.800 -0.022 0.000 2.226 60 Q HA 0.574 4.914 4.340 0.000 0.000 0.256 60 Q C 0.566 176.560 176.000 -0.010 0.000 0.962 60 Q CA 0.108 55.909 55.803 -0.004 0.000 0.887 60 Q CB 1.191 29.933 28.738 0.006 0.000 1.282 60 Q HN 0.270 nan 8.270 nan 0.000 0.449 61 G N 1.329 110.141 108.800 0.019 0.000 2.791 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 61 G C -0.841 174.028 174.900 -0.051 0.000 1.380 61 G CA -0.290 44.831 45.100 0.034 0.000 0.904 61 G HN 0.491 nan 8.290 nan 0.000 0.563 62 K N -1.167 119.165 120.400 -0.114 0.000 2.512 62 K HA 0.672 4.993 4.320 0.000 0.000 0.263 62 K C -0.582 175.608 176.600 -0.683 0.000 0.966 62 K CA -0.888 55.141 56.287 -0.431 0.000 0.851 62 K CB 2.159 34.326 32.500 -0.554 0.000 1.395 62 K HN 0.459 nan 8.250 nan 0.000 0.440 63 I N 1.149 121.182 120.570 -0.896 0.000 2.646 63 I HA 0.493 4.663 4.170 0.000 0.000 0.299 63 I C -0.797 174.757 176.117 -0.938 0.000 1.036 63 I CA -0.774 60.196 61.300 -0.551 0.000 1.074 63 I CB 1.466 39.304 38.000 -0.269 0.000 1.258 63 I HN 0.382 nan 8.210 nan 0.000 0.430 64 W N 5.469 126.827 121.300 0.096 0.000 2.975 64 W HA 0.623 5.283 4.660 0.000 0.000 0.342 64 W C -0.858 175.761 176.519 0.167 0.000 1.168 64 W CA -0.644 56.739 57.345 0.062 0.000 1.141 64 W CB 1.959 31.422 29.460 0.005 0.000 1.445 64 W HN 0.169 nan 8.180 nan 0.000 0.560 65 I N 2.210 123.002 120.570 0.371 0.000 2.595 65 I HA 0.173 4.343 4.170 0.000 0.000 0.276 65 I C 0.313 176.642 176.117 0.354 0.000 1.109 65 I CA -0.640 60.905 61.300 0.407 0.000 1.084 65 I CB 1.321 39.441 38.000 0.201 0.000 1.206 65 I HN 0.236 nan 8.210 nan 0.000 0.486 66 R N 3.658 124.365 120.500 0.345 0.000 2.734 66 R HA 0.348 4.688 4.340 0.000 0.000 0.266 66 R C -0.328 176.102 176.300 0.216 0.000 1.044 66 R CA 0.143 56.390 56.100 0.244 0.000 1.128 66 R CB 0.721 31.133 30.300 0.186 0.000 1.010 66 R HN 0.377 nan 8.270 nan 0.000 0.461 67 V N 2.871 122.899 119.914 0.189 0.000 3.607 67 V HA -0.293 3.827 4.120 0.000 0.000 0.511 67 V C -0.547 175.711 176.094 0.273 0.000 0.682 67 V CA 0.958 63.380 62.300 0.203 0.000 2.061 67 V CB -1.035 30.870 31.823 0.137 0.000 2.480 67 V HN 0.714 nan 8.190 nan 0.000 0.511 68 F N 7.613 127.617 119.950 0.090 0.000 2.495 68 F HA 0.848 5.375 4.527 0.000 0.000 0.327 68 F C -2.132 173.717 175.800 0.081 0.000 1.103 68 F CA -2.435 55.608 58.000 0.071 0.000 0.949 68 F CB 2.622 41.643 39.000 0.035 0.000 1.142 68 F HN 0.383 nan 8.300 nan 0.000 0.457 69 P HA 0.315 nan 4.420 nan 0.000 0.292 69 P C -1.283 176.159 177.300 0.236 0.000 1.287 69 P CA -0.057 63.089 63.100 0.078 0.000 0.800 69 P CB 2.026 33.738 31.700 0.019 0.000 0.945 70 D N 0.071 120.688 120.400 0.360 0.000 2.449 70 D HA 0.035 4.675 4.640 0.000 0.000 0.255 70 D C -0.167 176.446 176.300 0.522 0.000 1.121 70 D CA 0.325 54.581 54.000 0.427 0.000 0.830 70 D CB 0.439 41.418 40.800 0.299 0.000 1.280 70 D HN 0.154 nan 8.370 nan 0.000 0.522 71 K N 2.423 123.042 120.400 0.366 0.000 2.262 71 K HA 0.216 4.536 4.320 0.000 0.000 0.282 71 K C -1.877 174.743 176.600 0.033 0.000 1.066 71 K CA -1.780 54.623 56.287 0.193 0.000 0.901 71 K CB 1.466 34.027 32.500 0.102 0.000 1.089 71 K HN -0.004 nan 8.250 nan 0.000 0.476 72 P HA -0.194 nan 4.420 nan 0.000 0.202 72 P C -0.160 176.864 177.300 -0.460 0.000 1.121 72 P CA 0.581 63.050 63.100 -1.051 0.000 0.939 72 P CB 0.151 31.219 31.700 -1.053 0.000 0.761 73 I N -1.792 118.625 120.570 -0.256 0.000 7.740 73 I HA -0.134 4.036 4.170 0.000 0.000 0.126 73 I C 0.298 176.383 176.117 -0.053 0.000 1.845 73 I CA 0.429 61.663 61.300 -0.110 0.000 2.037 73 I CB -1.725 36.217 38.000 -0.097 0.000 3.705 73 I HN 0.354 nan 8.210 nan 0.000 0.169 74 T N 3.094 117.635 114.554 -0.020 0.000 2.912 74 T HA 0.872 5.222 4.350 0.000 0.000 0.280 74 T C -0.391 174.355 174.700 0.077 0.000 0.989 74 T CA -0.672 61.429 62.100 0.003 0.000 0.995 74 T CB 2.744 71.600 68.868 -0.020 0.000 1.077 74 T HN 0.690 nan 8.240 nan 0.000 0.531 75 E N 0.663 120.900 120.200 0.063 0.000 2.278 75 E HA 0.318 4.668 4.350 0.000 0.000 0.272 75 E C -1.476 175.139 176.600 0.027 0.000 0.890 75 E CA -0.759 55.687 56.400 0.077 0.000 0.770 75 E CB 2.305 32.096 29.700 0.151 0.000 1.212 75 E HN 0.679 nan 8.360 nan 0.000 0.415 76 K N 4.987 125.399 120.400 0.020 0.000 2.205 76 K HA 0.396 4.716 4.320 0.000 0.000 0.279 76 K C -2.256 174.349 176.600 0.008 0.000 1.027 76 K CA -1.404 54.887 56.287 0.007 0.000 0.932 76 K CB 0.742 33.244 32.500 0.004 0.000 1.032 76 K HN 0.224 nan 8.250 nan 0.000 0.466 77 P HA 0.116 nan 4.420 nan 0.000 0.289 77 P C -0.505 176.797 177.300 0.004 0.000 1.299 77 P CA -0.421 62.680 63.100 0.001 0.000 0.766 77 P CB 0.475 32.172 31.700 -0.005 0.000 1.226 78 L N -0.729 120.496 121.223 0.003 0.000 2.418 78 L HA 0.424 4.764 4.340 0.000 0.000 0.265 78 L C 0.901 177.772 176.870 0.002 0.000 1.143 78 L CA -0.214 54.628 54.840 0.004 0.000 0.809 78 L CB -0.126 41.936 42.059 0.005 0.000 1.124 78 L HN 0.629 nan 8.230 nan 0.000 0.456 79 A N 2.032 124.853 122.820 0.002 0.000 2.876 79 A HA -0.092 4.228 4.320 0.000 0.000 0.287 79 A C -0.432 177.153 177.584 0.000 0.000 1.455 79 A CA 0.704 52.742 52.037 0.001 0.000 0.744 79 A CB -1.657 17.343 19.000 0.001 0.000 1.041 79 A HN 0.518 nan 8.150 nan 0.000 0.500 80 V N 0.312 120.226 119.914 0.000 0.000 2.888 80 V HA 0.645 4.765 4.120 0.000 0.000 0.309 80 V C 0.422 176.515 176.094 -0.001 0.000 1.114 80 V CA -0.996 61.304 62.300 -0.001 0.000 0.940 80 V CB 1.732 33.555 31.823 -0.001 0.000 1.021 80 V HN 0.644 nan 8.190 nan 0.000 0.426 81 R N 5.773 126.272 120.500 -0.002 0.000 2.537 81 R HA 0.368 4.708 4.340 0.000 0.000 0.280 81 R C -0.398 175.900 176.300 -0.004 0.000 1.058 81 R CA -0.286 55.812 56.100 -0.003 0.000 1.057 81 R CB 0.438 30.736 30.300 -0.003 0.000 0.973 81 R HN 0.560 nan 8.270 nan 0.000 0.438 82 M N 1.406 121.003 119.600 -0.005 0.000 2.216 82 M HA 0.213 4.693 4.480 0.000 0.000 0.356 82 M C 0.661 176.956 176.300 -0.008 0.000 1.205 82 M CA -0.032 55.265 55.300 -0.006 0.000 1.122 82 M CB 0.999 33.595 32.600 -0.006 0.000 1.571 82 M HN 0.895 nan 8.290 nan 0.000 0.464 83 G N 3.603 112.398 108.800 -0.009 0.000 2.894 83 G HA2 -0.130 3.830 3.960 0.000 0.000 0.263 83 G HA3 -0.130 3.830 3.960 0.000 0.000 0.263 83 G C 0.074 174.969 174.900 -0.009 0.000 1.013 83 G CA -0.558 44.536 45.100 -0.011 0.000 1.226 83 G HN 0.699 nan 8.290 nan 0.000 0.563 84 K N -0.552 119.844 120.400 -0.008 0.000 2.548 84 K HA 0.365 4.685 4.320 0.000 0.000 0.193 84 K C 0.728 177.325 176.600 -0.005 0.000 1.714 84 K CA 0.545 56.828 56.287 -0.006 0.000 1.024 84 K CB 1.246 33.744 32.500 -0.004 0.000 1.484 84 K HN 1.915 nan 8.250 nan 0.000 0.602 85 G N 1.323 110.120 108.800 -0.006 0.000 2.361 85 G HA2 0.136 4.096 3.960 0.000 0.000 0.299 85 G HA3 0.136 4.096 3.960 0.000 0.000 0.299 85 G C -1.857 173.039 174.900 -0.006 0.000 1.544 85 G CA -0.897 44.200 45.100 -0.005 0.000 0.860 85 G HN -0.036 nan 8.290 nan 0.000 0.610 86 K N 0.291 120.688 120.400 -0.006 0.000 2.237 86 K HA 0.562 4.882 4.320 0.000 0.000 0.270 86 K C 1.232 177.830 176.600 -0.004 0.000 1.015 86 K CA 0.282 56.566 56.287 -0.006 0.000 0.949 86 K CB 0.589 33.087 32.500 -0.004 0.000 0.976 86 K HN 0.839 nan 8.250 nan 0.000 0.472 87 G N 2.272 111.069 108.800 -0.005 0.000 2.661 87 G HA2 -0.032 3.928 3.960 0.000 0.000 0.272 87 G HA3 -0.032 3.928 3.960 0.000 0.000 0.272 87 G C -0.511 174.384 174.900 -0.009 0.000 1.296 87 G CA -0.549 44.548 45.100 -0.004 0.000 0.998 87 G HN 0.770 nan 8.290 nan 0.000 0.553 88 N N -1.213 117.479 118.700 -0.014 0.000 2.417 88 N HA 0.239 4.980 4.740 0.000 0.000 0.300 88 N C -0.402 175.079 175.510 -0.048 0.000 1.102 88 N CA -0.587 52.449 53.050 -0.024 0.000 0.886 88 N CB 2.251 40.727 38.487 -0.018 0.000 1.203 88 N HN 0.147 nan 8.380 nan 0.000 0.496 89 V N 2.523 122.396 119.914 -0.070 0.000 2.416 89 V HA -0.028 4.092 4.120 0.000 0.000 0.267 89 V C 1.014 177.014 176.094 -0.157 0.000 1.007 89 V CA 0.573 62.790 62.300 -0.137 0.000 1.102 89 V CB -0.352 31.364 31.823 -0.177 0.000 1.035 89 V HN 0.556 nan 8.190 nan 0.000 0.473 90 E N 3.718 123.792 120.200 -0.211 0.000 2.498 90 E HA 0.229 4.579 4.350 0.000 0.000 0.203 90 E C -0.625 175.532 176.600 -0.737 0.000 1.013 90 E CA 0.221 56.358 56.400 -0.438 0.000 0.927 90 E CB 0.492 29.878 29.700 -0.525 0.000 1.012 90 E HN 0.752 nan 8.360 nan 0.000 0.482 91 Y N -1.527 118.648 120.300 -0.208 0.000 2.638 91 Y HA 0.422 4.972 4.550 0.001 0.000 0.335 91 Y C -1.203 174.395 175.900 -0.502 0.000 1.155 91 Y CA -1.234 56.751 58.100 -0.191 0.000 1.046 91 Y CB 1.195 39.579 38.460 -0.127 0.000 1.303 91 Y HN -0.184 nan 8.280 nan 0.000 0.460 92 W N 2.381 123.798 121.300 0.194 0.000 2.543 92 W HA 0.652 5.312 4.660 0.000 0.000 0.318 92 W C -0.943 175.621 176.519 0.075 0.000 1.002 92 W CA -0.852 56.549 57.345 0.093 0.000 1.302 92 W CB 1.556 31.018 29.460 0.003 0.000 1.299 92 W HN 0.394 nan 8.180 nan 0.000 0.424 93 V N 0.771 120.796 119.914 0.185 0.000 2.973 93 V HA 0.945 5.065 4.120 0.000 0.000 0.314 93 V C -0.054 176.123 176.094 0.138 0.000 1.066 93 V CA -1.196 61.165 62.300 0.101 0.000 1.021 93 V CB 1.532 33.351 31.823 -0.006 0.000 1.076 93 V HN 0.567 nan 8.190 nan 0.000 0.462 94 A N 3.685 126.561 122.820 0.093 0.000 2.409 94 A HA 0.698 5.018 4.320 0.000 0.000 0.300 94 A C -0.444 177.179 177.584 0.065 0.000 1.273 94 A CA -0.644 51.452 52.037 0.098 0.000 0.774 94 A CB 0.159 19.217 19.000 0.097 0.000 1.144 94 A HN 0.946 nan 8.150 nan 0.000 0.472 95 L N 3.792 125.053 121.223 0.063 0.000 2.534 95 L HA 0.268 4.608 4.340 0.000 0.000 0.271 95 L C 0.073 176.965 176.870 0.037 0.000 1.178 95 L CA 0.518 55.382 54.840 0.040 0.000 0.907 95 L CB -0.226 41.857 42.059 0.039 0.000 1.164 95 L HN 0.675 nan 8.230 nan 0.000 0.482 96 I N 0.697 121.279 120.570 0.020 0.000 2.892 96 I HA 0.670 4.840 4.170 0.000 0.000 0.306 96 I C -0.804 175.313 176.117 0.001 0.000 1.078 96 I CA -0.912 60.394 61.300 0.010 0.000 1.032 96 I CB 2.141 40.139 38.000 -0.003 0.000 1.229 96 I HN 0.549 nan 8.210 nan 0.000 0.435 97 Q N 2.074 121.871 119.800 -0.006 0.000 2.605 97 Q HA 0.546 4.886 4.340 0.000 0.000 0.296 97 Q C -2.771 173.219 176.000 -0.016 0.000 1.056 97 Q CA -1.909 53.890 55.803 -0.007 0.000 0.778 97 Q CB 2.990 31.727 28.738 -0.002 0.000 1.497 97 Q HN 0.455 nan 8.270 nan 0.000 0.443 98 P HA 0.044 nan 4.420 nan 0.000 0.271 98 P C 0.245 177.531 177.300 -0.024 0.000 1.216 98 P CA 0.833 63.921 63.100 -0.020 0.000 0.771 98 P CB 0.594 32.285 31.700 -0.015 0.000 0.864 99 G N 1.422 110.202 108.800 -0.033 0.000 2.179 99 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 99 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 99 G C 0.219 175.092 174.900 -0.045 0.000 0.977 99 G CA 0.114 45.191 45.100 -0.038 0.000 0.641 99 G HN 0.670 nan 8.290 nan 0.000 0.533 100 K N 1.216 121.589 120.400 -0.044 0.000 2.349 100 K HA 0.543 4.863 4.320 0.000 0.000 0.288 100 K C 0.619 177.175 176.600 -0.074 0.000 1.058 100 K CA -0.336 55.925 56.287 -0.043 0.000 0.953 100 K CB 0.915 33.399 32.500 -0.026 0.000 0.997 100 K HN 0.192 nan 8.250 nan 0.000 0.477 101 V N 6.846 126.718 119.914 -0.070 0.000 2.614 101 V HA 0.042 4.163 4.120 0.000 0.000 0.291 101 V C 1.056 177.075 176.094 -0.125 0.000 1.049 101 V CA -0.495 61.747 62.300 -0.097 0.000 1.038 101 V CB 0.857 32.645 31.823 -0.059 0.000 0.980 101 V HN 0.685 nan 8.190 nan 0.000 0.481 102 L N 3.857 124.919 121.223 -0.268 0.000 2.562 102 L HA 0.358 4.698 4.340 0.000 0.000 0.188 102 L C 0.458 177.144 176.870 -0.307 0.000 1.342 102 L CA 1.055 55.566 54.840 -0.547 0.000 1.104 102 L CB -0.818 40.561 42.059 -1.132 0.000 1.257 102 L HN 0.570 nan 8.230 nan 0.000 0.632 103 Y N -0.760 119.601 120.300 0.100 0.000 2.772 103 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 103 Y C -0.294 175.783 175.900 0.294 0.000 1.169 103 Y CA -1.038 57.204 58.100 0.236 0.000 1.198 103 Y CB 1.330 40.007 38.460 0.360 0.000 1.402 103 Y HN 0.105 nan 8.280 nan 0.000 0.577 104 E N 1.137 121.769 120.200 0.719 0.000 2.522 104 E HA 0.286 4.637 4.350 0.000 0.000 0.315 104 E C -1.582 175.451 176.600 0.721 0.000 0.917 104 E CA -0.322 56.473 56.400 0.658 0.000 0.796 104 E CB 1.991 32.057 29.700 0.610 0.000 1.323 104 E HN 0.463 nan 8.360 nan 0.000 0.397 105 M N 1.693 121.711 119.600 0.696 0.000 2.644 105 M HA 0.510 4.990 4.480 0.000 0.000 0.316 105 M C -1.011 175.606 176.300 0.529 0.000 1.200 105 M CA -0.488 55.098 55.300 0.477 0.000 0.944 105 M CB 1.709 34.488 32.600 0.297 0.000 1.691 105 M HN 0.492 nan 8.290 nan 0.000 0.471 106 D N -0.832 119.839 120.400 0.453 0.000 2.623 106 D HA 0.575 5.215 4.640 0.000 0.000 0.241 106 D C 0.081 176.564 176.300 0.304 0.000 1.241 106 D CA 0.776 55.024 54.000 0.415 0.000 0.788 106 D CB 1.703 42.808 40.800 0.509 0.000 1.413 106 D HN 0.727 nan 8.370 nan 0.000 0.429 107 G N -0.031 108.932 108.800 0.271 0.000 2.176 107 G HA2 0.047 4.008 3.960 0.000 0.000 0.232 107 G HA3 0.047 4.008 3.960 0.000 0.000 0.232 107 G C -0.079 174.913 174.900 0.153 0.000 0.986 107 G CA 0.326 45.538 45.100 0.186 0.000 0.643 107 G HN 1.396 nan 8.290 nan 0.000 0.522 108 V N -3.267 116.760 119.914 0.187 0.000 3.087 108 V HA 0.893 5.013 4.120 0.000 0.000 0.306 108 V C -2.345 173.793 176.094 0.074 0.000 1.187 108 V CA -2.078 60.286 62.300 0.107 0.000 0.999 108 V CB 1.704 33.569 31.823 0.070 0.000 1.049 108 V HN 0.138 nan 8.190 nan 0.000 0.431 109 P HA 0.199 nan 4.420 nan 0.000 0.271 109 P C 0.627 177.788 177.300 -0.232 0.000 1.233 109 P CA 0.062 63.121 63.100 -0.067 0.000 0.789 109 P CB 0.940 32.615 31.700 -0.041 0.000 0.951 110 E N 0.208 120.205 120.200 -0.338 0.000 2.106 110 E HA -0.233 4.117 4.350 0.000 0.000 0.192 110 E C 1.552 177.981 176.600 -0.284 0.000 0.984 110 E CA 0.982 57.042 56.400 -0.566 0.000 0.806 110 E CB 0.028 29.558 29.700 -0.284 0.000 0.750 110 E HN 0.396 nan 8.360 nan 0.000 0.458 111 E N 0.296 120.381 120.200 -0.191 0.000 2.072 111 E HA -0.153 4.197 4.350 0.000 0.000 0.191 111 E C 1.916 178.452 176.600 -0.107 0.000 0.985 111 E CA 0.664 56.975 56.400 -0.148 0.000 0.801 111 E CB -0.235 29.404 29.700 -0.102 0.000 0.750 111 E HN 0.263 nan 8.360 nan 0.000 0.452 112 L N 0.176 121.347 121.223 -0.087 0.000 2.046 112 L HA -0.020 4.320 4.340 0.000 0.000 0.208 112 L C 2.069 178.907 176.870 -0.052 0.000 1.077 112 L CA 2.189 56.992 54.840 -0.060 0.000 0.747 112 L CB -0.967 41.063 42.059 -0.048 0.000 0.896 112 L HN 0.149 nan 8.230 nan 0.000 0.432 113 A N -0.360 122.437 122.820 -0.039 0.000 1.902 113 A HA -0.214 4.107 4.320 0.000 0.000 0.217 113 A C 2.412 180.127 177.584 0.218 0.000 1.181 113 A CA 1.740 53.806 52.037 0.048 0.000 0.623 113 A CB -0.533 18.552 19.000 0.141 0.000 0.818 113 A HN 0.498 nan 8.150 nan 0.000 0.443 114 R N -0.408 120.204 120.500 0.186 0.000 2.120 114 R HA -0.047 4.294 4.340 0.000 0.000 0.234 114 R C 0.187 176.545 176.300 0.097 0.000 1.123 114 R CA 1.202 57.368 56.100 0.110 0.000 0.975 114 R CB 0.016 30.142 30.300 -0.291 0.000 0.866 114 R HN 0.323 nan 8.270 nan 0.000 0.446 115 E N -1.077 119.136 120.200 0.022 0.000 3.269 115 E HA 0.258 4.608 4.350 0.000 0.000 0.221 115 E C -0.321 176.280 176.600 0.001 0.000 1.113 115 E CA -0.079 56.326 56.400 0.009 0.000 1.385 115 E CB 1.537 31.223 29.700 -0.023 0.000 1.345 115 E HN 0.315 nan 8.360 nan 0.000 0.435 116 A N -0.735 122.092 122.820 0.010 0.000 1.806 116 A HA 0.152 4.472 4.320 0.000 0.000 0.193 116 A C 1.101 178.681 177.584 -0.007 0.000 1.883 116 A CA -0.153 51.849 52.037 -0.058 0.000 1.434 116 A CB -0.200 18.697 19.000 -0.172 0.000 1.505 116 A HN 0.151 nan 8.150 nan 0.000 0.364 117 F N 1.175 121.200 119.950 0.124 0.000 2.187 117 F HA 0.125 4.652 4.527 0.000 0.000 0.295 117 F C 2.091 177.967 175.800 0.127 0.000 1.091 117 F CA 1.715 59.816 58.000 0.168 0.000 1.308 117 F CB -0.019 39.129 39.000 0.246 0.000 1.030 117 F HN 0.184 nan 8.300 nan 0.000 0.487 118 K N 0.615 121.175 120.400 0.266 0.000 2.152 118 K HA -0.117 4.203 4.320 0.000 0.000 0.206 118 K C 1.790 178.465 176.600 0.125 0.000 1.048 118 K CA 1.235 57.615 56.287 0.156 0.000 0.933 118 K CB -0.301 32.251 32.500 0.087 0.000 0.721 118 K HN 0.263 nan 8.250 nan 0.000 0.447 119 L N -0.692 120.599 121.223 0.112 0.000 2.209 119 L HA 0.044 4.384 4.340 0.000 0.000 0.207 119 L C 2.388 179.311 176.870 0.088 0.000 1.094 119 L CA 0.736 55.621 54.840 0.074 0.000 0.790 119 L CB -0.568 41.516 42.059 0.041 0.000 0.932 119 L HN 0.240 nan 8.230 nan 0.000 0.447 120 A N 0.888 123.789 122.820 0.135 0.000 1.825 120 A HA 0.068 4.388 4.320 0.000 0.000 0.214 120 A C 1.511 179.197 177.584 0.169 0.000 1.206 120 A CA 0.795 52.926 52.037 0.158 0.000 0.609 120 A CB -0.915 18.241 19.000 0.260 0.000 0.851 120 A HN 0.300 nan 8.150 nan 0.000 0.445 121 A N -2.015 120.932 122.820 0.212 0.000 2.622 121 A HA 0.374 4.694 4.320 0.000 0.000 0.235 121 A C 1.359 179.011 177.584 0.112 0.000 1.013 121 A CA 1.354 53.488 52.037 0.161 0.000 0.765 121 A CB -0.661 18.431 19.000 0.152 0.000 0.921 121 A HN 2.474 nan 8.150 nan 0.000 0.506 122 A N 1.627 124.501 122.820 0.090 0.000 3.585 122 A HA -0.135 4.185 4.320 0.000 0.000 0.217 122 A C 1.195 178.817 177.584 0.064 0.000 0.886 122 A CA 1.196 53.272 52.037 0.065 0.000 1.941 122 A CB -1.828 17.205 19.000 0.055 0.000 0.742 122 A HN 0.854 nan 8.150 nan 0.000 0.694 123 K N 0.135 120.583 120.400 0.080 0.000 2.374 123 K HA 0.507 4.827 4.320 0.000 0.000 0.196 123 K C 0.242 176.901 176.600 0.097 0.000 1.023 123 K CA 0.075 56.408 56.287 0.078 0.000 1.103 123 K CB 0.254 32.798 32.500 0.073 0.000 0.848 123 K HN 0.596 nan 8.250 nan 0.000 0.528 124 L N 1.802 123.090 121.223 0.108 0.000 2.375 124 L HA 0.258 4.598 4.340 0.000 0.000 0.268 124 L C -1.630 175.279 176.870 0.065 0.000 1.058 124 L CA -1.699 53.204 54.840 0.106 0.000 0.803 124 L CB 1.074 43.203 42.059 0.118 0.000 1.212 124 L HN -0.098 nan 8.230 nan 0.000 0.451 125 P HA 0.231 nan 4.420 nan 0.000 0.282 125 P C -0.495 176.816 177.300 0.018 0.000 1.327 125 P CA 0.301 63.419 63.100 0.030 0.000 0.949 125 P CB 0.563 32.276 31.700 0.022 0.000 1.445 126 I N -4.163 116.417 120.570 0.017 0.000 3.264 126 I HA 0.545 4.715 4.170 0.000 0.000 0.315 126 I C -0.866 175.258 176.117 0.011 0.000 1.154 126 I CA -1.854 59.451 61.300 0.008 0.000 0.962 126 I CB 1.786 39.785 38.000 -0.003 0.000 1.265 126 I HN -0.423 nan 8.210 nan 0.000 0.463 127 K N 1.705 122.109 120.400 0.007 0.000 2.350 127 K HA 0.400 4.721 4.320 0.000 0.000 0.279 127 K C -0.018 176.583 176.600 0.001 0.000 1.027 127 K CA -0.213 56.080 56.287 0.009 0.000 0.969 127 K CB 0.767 33.272 32.500 0.008 0.000 0.954 127 K HN 0.822 nan 8.250 nan 0.000 0.474 128 T N -1.241 113.318 114.554 0.008 0.000 2.841 128 T HA 0.696 5.047 4.350 0.000 0.000 0.276 128 T C -0.328 174.382 174.700 0.017 0.000 1.003 128 T CA -0.739 61.358 62.100 -0.004 0.000 0.995 128 T CB 1.837 70.694 68.868 -0.019 0.000 1.260 128 T HN 0.671 nan 8.240 nan 0.000 0.581 129 T N -0.986 113.579 114.554 0.019 0.000 2.893 129 T HA 0.494 4.844 4.350 0.000 0.000 0.337 129 T C -1.391 173.366 174.700 0.094 0.000 1.587 129 T CA -0.849 61.290 62.100 0.065 0.000 1.066 129 T CB 0.730 69.623 68.868 0.042 0.000 1.414 129 T HN 0.683 nan 8.240 nan 0.000 0.488 130 F N 1.803 121.736 119.950 -0.028 0.000 2.382 130 F HA 0.678 5.205 4.527 0.000 0.000 0.331 130 F C -0.414 175.386 175.800 0.001 0.000 1.121 130 F CA -0.598 57.397 58.000 -0.010 0.000 1.183 130 F CB 0.936 39.966 39.000 0.050 0.000 1.207 130 F HN 0.549 nan 8.300 nan 0.000 0.555 131 V N 3.487 123.042 119.914 -0.598 0.000 2.555 131 V HA 0.429 4.549 4.120 0.000 0.000 0.302 131 V C -0.189 175.494 176.094 -0.685 0.000 1.038 131 V CA -0.679 61.341 62.300 -0.466 0.000 0.887 131 V CB 1.838 33.455 31.823 -0.344 0.000 0.991 131 V HN 0.923 nan 8.190 nan 0.000 0.434 132 T N 0.537 114.936 114.554 -0.259 0.000 2.943 132 T HA 0.435 4.785 4.350 0.000 0.000 0.284 132 T C 0.827 175.394 174.700 -0.222 0.000 1.015 132 T CA -0.540 61.529 62.100 -0.053 0.000 1.042 132 T CB 1.975 70.943 68.868 0.167 0.000 1.055 132 T HN 0.550 nan 8.240 nan 0.000 0.500 133 K N 1.595 121.781 120.400 -0.357 0.000 1.991 133 K HA -0.044 4.276 4.320 0.000 0.000 0.212 133 K C -0.008 176.461 176.600 -0.219 0.000 1.049 133 K CA 1.922 57.973 56.287 -0.392 0.000 0.932 133 K CB -1.175 31.098 32.500 -0.378 0.000 0.717 133 K HN 1.006 nan 8.250 nan 0.000 0.441 134 T N -1.028 113.448 114.554 -0.131 0.000 0.630 134 T HA -0.088 4.263 4.350 0.000 0.000 0.765 134 T C 0.625 175.270 174.700 -0.091 0.000 0.991 134 T CA 0.236 62.283 62.100 -0.089 0.000 4.032 134 T CB -1.220 67.594 68.868 -0.090 0.000 2.278 134 T HN 0.027 nan 8.240 nan 0.000 0.395 135 V N 1.738 121.615 119.914 -0.061 0.000 2.277 135 V HA -0.291 3.829 4.120 0.000 0.000 0.255 135 V C 1.938 177.992 176.094 -0.067 0.000 1.074 135 V CA 2.180 64.447 62.300 -0.054 0.000 1.058 135 V CB -0.556 31.246 31.823 -0.035 0.000 0.656 135 V HN 0.772 nan 8.190 nan 0.000 0.449 136 M N 0.000 119.559 119.600 -0.068 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 136 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411