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 3i1r_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 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 L N 3.275 124.414 121.223 -0.140 0.000 3.037 2 L HA 0.072 4.412 4.340 0.000 0.000 0.524 2 L C -1.608 175.010 176.870 -0.420 0.000 1.002 2 L CA 0.696 55.355 54.840 -0.301 0.000 1.123 2 L CB -0.083 41.756 42.059 -0.366 0.000 1.999 2 L HN 0.869 nan 8.230 nan 0.000 1.065 3 Q N 3.238 122.802 119.800 -0.392 0.000 2.805 3 Q HA 0.621 4.961 4.340 0.000 0.000 0.257 3 Q C -2.890 173.045 176.000 -0.108 0.000 0.977 3 Q CA -1.750 53.801 55.803 -0.420 0.000 0.901 3 Q CB 0.816 29.110 28.738 -0.740 0.000 1.778 3 Q HN 0.242 nan 8.270 nan 0.000 0.441 4 P HA -0.045 nan 4.420 nan 0.000 0.262 4 P C -0.282 176.901 177.300 -0.195 0.000 1.182 4 P CA 0.138 63.158 63.100 -0.133 0.000 0.761 4 P CB 0.583 32.123 31.700 -0.266 0.000 0.795 5 K N 2.052 122.387 120.400 -0.107 0.000 2.097 5 K HA -0.085 4.235 4.320 0.000 0.000 0.206 5 K C 1.115 177.661 176.600 -0.090 0.000 1.049 5 K CA 1.109 57.343 56.287 -0.088 0.000 0.933 5 K CB 0.102 32.565 32.500 -0.061 0.000 0.717 5 K HN 0.397 nan 8.250 nan 0.000 0.442 6 R N 0.287 120.730 120.500 -0.096 0.000 2.764 6 R HA 0.200 4.540 4.340 0.000 0.000 0.270 6 R C -1.622 174.644 176.300 -0.058 0.000 1.014 6 R CA -0.446 55.615 56.100 -0.065 0.000 0.904 6 R CB 2.239 32.504 30.300 -0.058 0.000 1.236 6 R HN 0.104 nan 8.270 nan 0.000 0.466 7 T N -0.475 114.068 114.554 -0.018 0.000 2.932 7 T HA 0.306 4.656 4.350 0.000 0.000 0.318 7 T C -0.120 174.549 174.700 -0.052 0.000 1.265 7 T CA -0.986 61.119 62.100 0.010 0.000 1.036 7 T CB 1.763 70.715 68.868 0.139 0.000 1.209 7 T HN 0.380 nan 8.240 nan 0.000 0.484 8 K N 0.089 120.411 120.400 -0.130 0.000 2.439 8 K HA 0.415 4.735 4.320 0.000 0.000 0.197 8 K C -0.635 175.534 176.600 -0.719 0.000 1.041 8 K CA 0.449 56.494 56.287 -0.403 0.000 0.970 8 K CB -0.281 31.945 32.500 -0.455 0.000 0.773 8 K HN 0.592 nan 8.250 nan 0.000 0.479 9 F N -1.249 118.721 119.950 0.033 0.000 2.613 9 F HA 0.386 4.913 4.527 0.000 0.000 0.310 9 F C 1.135 176.970 175.800 0.057 0.000 1.085 9 F CA -1.220 56.795 58.000 0.025 0.000 0.945 9 F CB 1.464 40.459 39.000 -0.007 0.000 1.298 9 F HN -0.425 nan 8.300 nan 0.000 0.455 10 R N 0.841 121.492 120.500 0.251 0.000 2.090 10 R HA 0.115 4.455 4.340 0.000 0.000 0.228 10 R C -0.363 176.001 176.300 0.106 0.000 1.110 10 R CA 1.135 57.334 56.100 0.165 0.000 0.973 10 R CB 0.101 30.469 30.300 0.113 0.000 0.869 10 R HN 0.615 nan 8.270 nan 0.000 0.440 11 K N -0.110 120.331 120.400 0.069 0.000 2.378 11 K HA 0.382 4.702 4.320 0.000 0.000 0.252 11 K C -0.525 176.047 176.600 -0.048 0.000 0.931 11 K CA -0.422 55.847 56.287 -0.031 0.000 0.794 11 K CB 2.760 35.234 32.500 -0.043 0.000 1.181 11 K HN -0.110 nan 8.250 nan 0.000 0.425 12 M N 1.993 121.549 119.600 -0.074 0.000 2.472 12 M HA 0.251 4.731 4.480 0.000 0.000 0.331 12 M C 0.984 177.280 176.300 -0.006 0.000 1.170 12 M CA -0.471 54.792 55.300 -0.060 0.000 1.009 12 M CB 1.339 33.927 32.600 -0.020 0.000 1.672 12 M HN 0.769 nan 8.290 nan 0.000 0.453 13 H N 1.271 120.300 119.070 -0.069 0.000 2.340 13 H HA -0.186 4.370 4.556 0.000 0.000 0.294 13 H C 1.398 176.690 175.328 -0.060 0.000 1.056 13 H CA 2.386 58.393 56.048 -0.067 0.000 1.185 13 H CB 0.450 30.177 29.762 -0.060 0.000 1.379 13 H HN 0.618 nan 8.280 nan 0.000 0.540 14 K N -2.799 117.663 120.400 0.104 0.000 1.077 14 K HA -0.064 4.256 4.320 0.000 0.000 0.067 14 K C 1.031 177.641 176.600 0.017 0.000 2.440 14 K CA 0.764 57.064 56.287 0.021 0.000 0.996 14 K CB -0.803 31.687 32.500 -0.016 0.000 2.722 14 K HN 0.511 nan 8.250 nan 0.000 0.324 15 G N 2.045 110.856 108.800 0.019 0.000 2.514 15 G HA2 -0.311 3.649 3.960 0.000 0.000 0.799 15 G HA3 -0.311 3.649 3.960 0.000 0.000 0.799 15 G C -0.178 174.726 174.900 0.005 0.000 1.372 15 G CA 1.232 46.338 45.100 0.009 0.000 0.906 15 G HN 0.334 nan 8.290 nan 0.000 0.525 16 R N -0.990 119.516 120.500 0.011 0.000 3.018 16 R HA 0.536 4.876 4.340 0.000 0.000 0.243 16 R C -0.544 175.766 176.300 0.016 0.000 1.315 16 R CA -1.022 55.084 56.100 0.010 0.000 1.039 16 R CB 0.427 30.730 30.300 0.006 0.000 1.315 16 R HN 0.516 nan 8.270 nan 0.000 0.492 17 N N 0.532 119.241 118.700 0.016 0.000 2.672 17 N HA 0.174 4.914 4.740 0.000 0.000 0.295 17 N C -1.121 174.398 175.510 0.016 0.000 1.924 17 N CA -0.116 52.946 53.050 0.019 0.000 0.851 17 N CB 0.405 38.905 38.487 0.022 0.000 1.281 17 N HN 0.259 nan 8.380 nan 0.000 0.494 18 R N -0.134 120.375 120.500 0.014 0.000 2.500 18 R HA 0.700 5.040 4.340 0.000 0.000 0.275 18 R C 0.415 176.722 176.300 0.012 0.000 1.051 18 R CA -0.018 56.089 56.100 0.012 0.000 1.088 18 R CB 0.960 31.265 30.300 0.009 0.000 1.063 18 R HN 0.332 nan 8.270 nan 0.000 0.511 19 G N 0.986 109.793 108.800 0.011 0.000 2.662 19 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 19 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 19 G C -1.087 173.819 174.900 0.010 0.000 1.271 19 G CA -1.143 43.963 45.100 0.010 0.000 0.816 19 G HN 0.249 nan 8.290 nan 0.000 0.608 20 L N 0.899 122.127 121.223 0.008 0.000 2.439 20 L HA 0.684 5.024 4.340 0.000 0.000 0.261 20 L C 1.718 178.593 176.870 0.008 0.000 1.153 20 L CA 0.552 55.396 54.840 0.007 0.000 0.808 20 L CB 0.607 42.669 42.059 0.005 0.000 1.126 20 L HN 1.419 nan 8.230 nan 0.000 0.460 21 A N 1.670 124.494 122.820 0.007 0.000 2.346 21 A HA 0.234 4.554 4.320 0.000 0.000 0.255 21 A C 0.826 178.413 177.584 0.006 0.000 1.113 21 A CA 0.102 52.144 52.037 0.008 0.000 0.798 21 A CB 0.385 19.388 19.000 0.005 0.000 1.073 21 A HN 0.811 nan 8.150 nan 0.000 0.502 22 Q N -0.201 119.604 119.800 0.008 0.000 2.548 22 Q HA 0.117 4.457 4.340 0.000 0.000 0.230 22 Q C 1.254 177.257 176.000 0.005 0.000 0.899 22 Q CA 0.963 56.770 55.803 0.006 0.000 0.936 22 Q CB -0.308 28.436 28.738 0.009 0.000 1.114 22 Q HN 0.884 nan 8.270 nan 0.000 0.606 23 G N 1.371 110.178 108.800 0.011 0.000 2.690 23 G HA2 0.121 4.081 3.960 0.000 0.000 0.294 23 G HA3 0.121 4.081 3.960 0.000 0.000 0.294 23 G C 0.393 175.294 174.900 0.002 0.000 0.793 23 G CA 0.352 45.461 45.100 0.014 0.000 1.818 23 G HN 0.133 nan 8.290 nan 0.000 0.515 24 T N 0.910 115.459 114.554 -0.008 0.000 3.069 24 T HA 0.169 4.519 4.350 0.000 0.000 0.252 24 T C -0.118 174.565 174.700 -0.028 0.000 1.053 24 T CA 0.289 62.379 62.100 -0.016 0.000 0.964 24 T CB -0.078 68.781 68.868 -0.015 0.000 1.005 24 T HN 0.635 nan 8.240 nan 0.000 0.532 25 D N 0.006 120.385 120.400 -0.036 0.000 2.947 25 D HA 0.313 4.953 4.640 0.000 0.000 0.224 25 D C -0.676 175.581 176.300 -0.072 0.000 1.230 25 D CA -0.687 53.280 54.000 -0.056 0.000 0.871 25 D CB 1.020 41.783 40.800 -0.062 0.000 1.671 25 D HN -0.098 nan 8.370 nan 0.000 0.507 26 V N 1.428 121.291 119.914 -0.084 0.000 2.621 26 V HA 0.191 4.311 4.120 0.000 0.000 0.300 26 V C 0.781 176.774 176.094 -0.168 0.000 1.031 26 V CA 1.081 63.320 62.300 -0.101 0.000 1.210 26 V CB -0.089 31.663 31.823 -0.119 0.000 0.864 26 V HN 0.815 nan 8.190 nan 0.000 0.477 27 S N 2.218 117.787 115.700 -0.218 0.000 3.025 27 S HA 0.460 4.930 4.470 0.000 0.000 0.251 27 S C -0.093 173.928 174.600 -0.964 0.000 0.954 27 S CA -0.391 57.521 58.200 -0.479 0.000 1.092 27 S CB -0.028 62.888 63.200 -0.474 0.000 1.079 27 S HN 0.534 nan 8.310 nan 0.000 0.543 28 F N 0.904 120.513 119.950 -0.569 0.000 1.890 28 F HA 0.501 5.028 4.527 0.000 0.000 0.261 28 F C 1.762 176.871 175.800 -1.153 0.000 1.066 28 F CA 0.067 57.456 58.000 -1.019 0.000 1.235 28 F CB -0.467 37.458 39.000 -1.792 0.000 1.548 28 F HN 0.387 nan 8.300 nan 0.000 0.593 29 G N -0.220 108.076 108.800 -0.840 0.000 2.582 29 G HA2 0.371 4.331 3.960 0.000 0.000 0.232 29 G HA3 0.371 4.331 3.960 0.000 0.000 0.232 29 G C 0.686 175.476 174.900 -0.183 0.000 1.458 29 G CA 0.460 45.386 45.100 -0.290 0.000 1.062 29 G HN 0.146 nan 8.290 nan 0.000 0.566 30 S N -1.328 114.284 115.700 -0.147 0.000 2.564 30 S HA 0.374 4.844 4.470 0.000 0.000 0.231 30 S C -0.253 173.908 174.600 -0.732 0.000 1.067 30 S CA 0.042 57.941 58.200 -0.502 0.000 0.908 30 S CB 0.194 62.983 63.200 -0.685 0.000 0.809 30 S HN 0.314 nan 8.310 nan 0.000 0.491 31 F N 0.561 120.589 119.950 0.129 0.000 2.593 31 F HA 0.785 5.312 4.527 0.000 0.000 0.320 31 F C 0.551 176.405 175.800 0.090 0.000 1.060 31 F CA -0.943 57.093 58.000 0.060 0.000 0.940 31 F CB 1.628 40.745 39.000 0.195 0.000 1.268 31 F HN 0.090 nan 8.300 nan 0.000 0.475 32 G N 0.351 109.117 108.800 -0.056 0.000 2.708 32 G HA2 0.597 4.557 3.960 0.000 0.000 0.289 32 G HA3 0.597 4.557 3.960 0.000 0.000 0.289 32 G C -2.387 172.041 174.900 -0.787 0.000 1.416 32 G CA -0.796 44.116 45.100 -0.314 0.000 0.829 32 G HN 0.693 nan 8.290 nan 0.000 0.480 33 L N 1.315 122.101 121.223 -0.729 0.000 2.337 33 L HA 0.486 4.827 4.340 0.000 0.000 0.269 33 L C 0.202 176.951 176.870 -0.202 0.000 1.018 33 L CA -0.655 53.852 54.840 -0.555 0.000 0.876 33 L CB 0.933 42.657 42.059 -0.559 0.000 1.236 33 L HN 0.545 nan 8.230 nan 0.000 0.436 34 K N 2.443 122.758 120.400 -0.141 0.000 2.126 34 K HA 0.545 4.865 4.320 0.000 0.000 0.257 34 K C 0.714 177.301 176.600 -0.023 0.000 1.007 34 K CA 0.223 56.471 56.287 -0.066 0.000 0.928 34 K CB 1.732 34.200 32.500 -0.053 0.000 1.013 34 K HN 0.630 nan 8.250 nan 0.000 0.473 35 A N 1.947 124.761 122.820 -0.009 0.000 2.877 35 A HA 0.013 4.333 4.320 0.000 0.000 0.167 35 A C 1.138 178.731 177.584 0.014 0.000 1.210 35 A CA 1.483 53.525 52.037 0.008 0.000 0.889 35 A CB -0.616 18.389 19.000 0.007 0.000 0.935 35 A HN 0.853 nan 8.150 nan 0.000 0.544 36 V N -3.491 116.431 119.914 0.013 0.000 0.343 36 V HA -0.087 4.033 4.120 0.000 0.000 0.092 36 V C 0.741 176.845 176.094 0.018 0.000 2.858 36 V CA 0.954 63.263 62.300 0.016 0.000 3.875 36 V CB -1.573 30.262 31.823 0.021 0.000 1.116 36 V HN 1.614 nan 8.190 nan 0.000 1.177 37 G N -0.161 108.651 108.800 0.020 0.000 2.481 37 G HA2 0.693 4.653 3.960 0.000 0.000 0.315 37 G HA3 0.693 4.653 3.960 0.000 0.000 0.315 37 G C -0.950 173.963 174.900 0.021 0.000 1.231 37 G CA -0.520 44.592 45.100 0.021 0.000 0.968 37 G HN 0.298 nan 8.290 nan 0.000 0.482 38 R N -0.329 120.183 120.500 0.020 0.000 2.615 38 R HA 0.622 4.962 4.340 0.000 0.000 0.270 38 R C 0.647 176.962 176.300 0.025 0.000 1.081 38 R CA 1.236 57.349 56.100 0.021 0.000 1.154 38 R CB 0.887 31.198 30.300 0.019 0.000 1.063 38 R HN 1.120 nan 8.270 nan 0.000 0.519 39 G N 0.961 109.779 108.800 0.029 0.000 2.357 39 G HA2 0.083 4.043 3.960 0.000 0.000 0.289 39 G HA3 0.083 4.043 3.960 0.000 0.000 0.289 39 G C -1.886 173.039 174.900 0.042 0.000 1.302 39 G CA -0.920 44.200 45.100 0.035 0.000 0.936 39 G HN 0.677 nan 8.290 nan 0.000 0.513 40 R N -0.461 120.070 120.500 0.051 0.000 2.533 40 R HA 0.700 5.040 4.340 0.000 0.000 0.288 40 R C -0.738 175.605 176.300 0.072 0.000 1.039 40 R CA -1.025 55.114 56.100 0.064 0.000 0.909 40 R CB 1.585 31.930 30.300 0.075 0.000 1.195 40 R HN 0.491 nan 8.270 nan 0.000 0.438 41 L N 2.391 123.655 121.223 0.069 0.000 2.357 41 L HA 0.476 4.816 4.340 0.000 0.000 0.273 41 L C 0.590 177.512 176.870 0.088 0.000 1.080 41 L CA -0.854 54.027 54.840 0.069 0.000 0.803 41 L CB 1.868 43.960 42.059 0.055 0.000 1.174 41 L HN 0.916 nan 8.230 nan 0.000 0.443 42 T N -1.500 113.105 114.554 0.085 0.000 3.313 42 T HA 0.511 4.861 4.350 0.000 0.000 0.263 42 T C 0.820 175.580 174.700 0.100 0.000 0.983 42 T CA 0.123 62.298 62.100 0.125 0.000 0.963 42 T CB 0.822 69.744 68.868 0.090 0.000 1.141 42 T HN 0.914 nan 8.240 nan 0.000 0.526 43 A N 2.517 125.371 122.820 0.057 0.000 1.344 43 A HA -0.395 3.925 4.320 0.000 0.000 0.222 43 A C 1.946 179.543 177.584 0.023 0.000 0.364 43 A CA 2.014 54.060 52.037 0.016 0.000 1.096 43 A CB -1.944 17.080 19.000 0.040 0.000 1.468 43 A HN 0.556 nan 8.150 nan 0.000 0.722 44 R N -0.190 120.330 120.500 0.032 0.000 2.170 44 R HA -0.172 4.168 4.340 0.000 0.000 0.242 44 R C 2.458 178.771 176.300 0.021 0.000 1.145 44 R CA 1.845 57.954 56.100 0.015 0.000 0.984 44 R CB -0.274 30.022 30.300 -0.007 0.000 0.869 44 R HN 0.883 nan 8.270 nan 0.000 0.455 45 Q N 0.176 119.995 119.800 0.032 0.000 2.013 45 Q HA -0.097 4.243 4.340 0.000 0.000 0.195 45 Q C 2.258 178.312 176.000 0.090 0.000 0.974 45 Q CA 1.257 57.090 55.803 0.049 0.000 0.826 45 Q CB -0.220 28.548 28.738 0.050 0.000 0.895 45 Q HN 0.321 nan 8.270 nan 0.000 0.448 46 I N -0.091 120.541 120.570 0.103 0.000 2.300 46 I HA -0.271 3.899 4.170 0.000 0.000 0.252 46 I C 1.885 178.110 176.117 0.180 0.000 1.119 46 I CA 1.692 63.102 61.300 0.183 0.000 1.384 46 I CB -0.342 37.697 38.000 0.065 0.000 1.062 46 I HN 0.052 nan 8.210 nan 0.000 0.426 47 E N 1.409 121.659 120.200 0.085 0.000 2.016 47 E HA -0.093 4.257 4.350 0.000 0.000 0.190 47 E C 2.441 179.068 176.600 0.046 0.000 0.985 47 E CA 1.434 57.869 56.400 0.057 0.000 0.802 47 E CB -0.695 29.019 29.700 0.023 0.000 0.762 47 E HN 0.583 nan 8.360 nan 0.000 0.448 48 A N 1.850 124.692 122.820 0.035 0.000 1.909 48 A HA -0.319 4.001 4.320 0.000 0.000 0.221 48 A C 2.420 180.014 177.584 0.016 0.000 1.223 48 A CA 3.224 55.274 52.037 0.021 0.000 0.658 48 A CB -1.007 18.004 19.000 0.020 0.000 0.831 48 A HN 0.329 nan 8.150 nan 0.000 0.462 49 A N -1.052 121.789 122.820 0.035 0.000 1.835 49 A HA -0.166 4.154 4.320 0.000 0.000 0.215 49 A C 2.232 179.759 177.584 -0.095 0.000 1.199 49 A CA 1.952 53.973 52.037 -0.028 0.000 0.615 49 A CB -0.721 18.275 19.000 -0.006 0.000 0.838 49 A HN 0.570 nan 8.150 nan 0.000 0.444 50 R N -0.474 120.007 120.500 -0.031 0.000 2.159 50 R HA -0.261 4.079 4.340 0.000 0.000 0.252 50 R C 2.402 178.684 176.300 -0.029 0.000 1.144 50 R CA 2.189 58.285 56.100 -0.006 0.000 0.961 50 R CB -0.340 30.041 30.300 0.134 0.000 0.877 50 R HN 0.520 nan 8.270 nan 0.000 0.444 51 R N -0.252 120.240 120.500 -0.013 0.000 2.070 51 R HA -0.115 4.225 4.340 0.000 0.000 0.233 51 R C 2.357 178.636 176.300 -0.036 0.000 1.137 51 R CA 1.389 57.477 56.100 -0.020 0.000 0.945 51 R CB -0.840 29.453 30.300 -0.011 0.000 0.845 51 R HN 0.352 nan 8.270 nan 0.000 0.430 52 A N 1.632 124.429 122.820 -0.040 0.000 1.892 52 A HA -0.244 4.076 4.320 0.000 0.000 0.218 52 A C 2.330 179.875 177.584 -0.066 0.000 1.188 52 A CA 1.855 53.865 52.037 -0.045 0.000 0.631 52 A CB -0.568 18.409 19.000 -0.038 0.000 0.822 52 A HN 0.300 nan 8.150 nan 0.000 0.447 53 M N -0.657 118.889 119.600 -0.090 0.000 2.115 53 M HA -0.189 4.291 4.480 0.000 0.000 0.258 53 M C 2.200 178.436 176.300 -0.108 0.000 1.071 53 M CA 2.495 57.722 55.300 -0.121 0.000 1.100 53 M CB -0.596 31.918 32.600 -0.144 0.000 1.292 53 M HN 0.517 nan 8.290 nan 0.000 0.415 54 T N 0.049 114.557 114.554 -0.077 0.000 2.413 54 T HA -0.233 4.117 4.350 0.000 0.000 0.244 54 T C 0.805 175.469 174.700 -0.059 0.000 1.300 54 T CA 1.486 63.549 62.100 -0.062 0.000 1.251 54 T CB -0.610 68.232 68.868 -0.043 0.000 0.865 54 T HN 0.328 nan 8.240 nan 0.000 0.395 55 R N 2.285 122.757 120.500 -0.047 0.000 3.253 55 R HA 0.230 4.570 4.340 0.000 0.000 0.319 55 R C 0.149 176.419 176.300 -0.049 0.000 1.047 55 R CA 0.655 56.730 56.100 -0.042 0.000 0.970 55 R CB -1.198 29.083 30.300 -0.033 0.000 1.000 55 R HN 0.533 nan 8.270 nan 0.000 0.423 56 A N 2.041 124.827 122.820 -0.056 0.000 3.416 56 A HA -0.073 4.247 4.320 0.000 0.000 0.198 56 A C 0.833 178.374 177.584 -0.071 0.000 1.377 56 A CA 0.107 52.104 52.037 -0.067 0.000 1.281 56 A CB -0.680 18.268 19.000 -0.086 0.000 0.987 56 A HN 0.717 nan 8.150 nan 0.000 0.424 57 V N -0.802 119.066 119.914 -0.077 0.000 3.649 57 V HA 0.359 4.479 4.120 0.000 0.000 0.275 57 V C 0.870 176.937 176.094 -0.046 0.000 1.281 57 V CA 1.303 63.563 62.300 -0.065 0.000 1.143 57 V CB -0.798 30.983 31.823 -0.071 0.000 0.892 57 V HN 0.676 nan 8.190 nan 0.000 0.441 58 K N 0.599 120.973 120.400 -0.045 0.000 1.699 58 K HA -0.377 3.943 4.320 0.000 0.000 0.127 58 K C 1.562 178.143 176.600 -0.032 0.000 1.157 58 K CA 2.522 58.788 56.287 -0.035 0.000 0.341 58 K CB -1.418 31.064 32.500 -0.029 0.000 0.645 58 K HN 0.457 nan 8.250 nan 0.000 0.848 59 R N 2.358 122.842 120.500 -0.026 0.000 2.078 59 R HA -0.082 4.258 4.340 0.000 0.000 0.224 59 R C 0.530 176.816 176.300 -0.024 0.000 1.149 59 R CA 1.652 57.738 56.100 -0.024 0.000 0.916 59 R CB -0.346 29.943 30.300 -0.017 0.000 0.821 59 R HN 0.537 nan 8.270 nan 0.000 0.434 60 Q N 0.237 120.028 119.800 -0.016 0.000 2.616 60 Q HA 0.271 4.611 4.340 0.000 0.000 0.269 60 Q C 0.310 176.306 176.000 -0.007 0.000 1.148 60 Q CA 0.179 55.978 55.803 -0.007 0.000 1.003 60 Q CB 0.080 28.820 28.738 0.003 0.000 1.322 60 Q HN 0.611 nan 8.270 nan 0.000 0.518 61 G N -0.075 108.731 108.800 0.011 0.000 2.756 61 G HA2 -0.216 3.744 3.960 0.000 0.000 0.678 61 G HA3 -0.216 3.744 3.960 0.000 0.000 0.678 61 G C -1.273 173.614 174.900 -0.021 0.000 1.349 61 G CA -0.091 45.024 45.100 0.026 0.000 0.847 61 G HN 0.839 nan 8.290 nan 0.000 0.548 62 K N -1.169 119.210 120.400 -0.035 0.000 2.395 62 K HA 0.864 5.184 4.320 0.000 0.000 0.245 62 K C -0.796 175.646 176.600 -0.265 0.000 1.017 62 K CA -1.147 55.001 56.287 -0.232 0.000 0.852 62 K CB 1.557 33.817 32.500 -0.401 0.000 1.311 62 K HN 0.612 nan 8.250 nan 0.000 0.452 63 I N 1.628 121.914 120.570 -0.473 0.000 2.607 63 I HA 0.364 4.534 4.170 0.000 0.000 0.290 63 I C -1.189 174.696 176.117 -0.387 0.000 1.129 63 I CA -0.744 60.429 61.300 -0.211 0.000 1.042 63 I CB 1.708 39.704 38.000 -0.007 0.000 1.242 63 I HN 0.542 nan 8.210 nan 0.000 0.421 64 W N 6.539 127.910 121.300 0.119 0.000 2.606 64 W HA 0.601 5.261 4.660 0.000 0.000 0.332 64 W C -0.719 175.840 176.519 0.066 0.000 1.052 64 W CA -0.669 56.686 57.345 0.016 0.000 1.223 64 W CB 2.089 31.498 29.460 -0.084 0.000 1.383 64 W HN 0.144 nan 8.180 nan 0.000 0.524 65 I N 3.604 124.280 120.570 0.176 0.000 2.411 65 I HA 0.225 4.395 4.170 0.000 0.000 0.284 65 I C 1.321 177.411 176.117 -0.044 0.000 1.012 65 I CA -0.693 60.607 61.300 0.001 0.000 1.119 65 I CB 1.835 39.812 38.000 -0.037 0.000 1.261 65 I HN 0.313 nan 8.210 nan 0.000 0.448 66 R N 3.606 124.053 120.500 -0.089 0.000 2.115 66 R HA 0.025 4.365 4.340 0.000 0.000 0.226 66 R C 0.545 176.829 176.300 -0.026 0.000 1.100 66 R CA 0.863 56.936 56.100 -0.046 0.000 0.980 66 R CB -0.257 30.029 30.300 -0.023 0.000 0.875 66 R HN 0.547 nan 8.270 nan 0.000 0.445 67 V N -2.007 117.863 119.914 -0.073 0.000 2.863 67 V HA 0.533 4.654 4.120 0.000 0.000 0.307 67 V C -0.372 175.774 176.094 0.087 0.000 1.061 67 V CA -0.901 61.395 62.300 -0.007 0.000 1.024 67 V CB 1.416 33.198 31.823 -0.069 0.000 1.049 67 V HN 0.043 nan 8.190 nan 0.000 0.471 68 F N 3.314 123.245 119.950 -0.032 0.000 2.630 68 F HA 0.584 5.111 4.527 0.000 0.000 0.325 68 F C -2.168 173.648 175.800 0.025 0.000 1.184 68 F CA -1.619 56.371 58.000 -0.015 0.000 1.011 68 F CB 2.267 41.252 39.000 -0.026 0.000 1.268 68 F HN 0.428 nan 8.300 nan 0.000 0.480 69 P HA -0.293 nan 4.420 nan 0.000 0.211 69 P C 0.514 178.036 177.300 0.370 0.000 0.906 69 P CA 3.188 66.368 63.100 0.134 0.000 1.017 69 P CB 0.069 31.782 31.700 0.020 0.000 0.717 70 D N -3.799 116.910 120.400 0.515 0.000 2.758 70 D HA -0.246 4.394 4.640 0.000 0.000 0.191 70 D C 0.036 176.669 176.300 0.554 0.000 1.036 70 D CA 2.141 56.446 54.000 0.508 0.000 1.030 70 D CB -1.969 39.045 40.800 0.356 0.000 1.109 70 D HN 0.454 nan 8.370 nan 0.000 0.430 71 K N 0.347 121.026 120.400 0.465 0.000 2.265 71 K HA 0.470 4.790 4.320 0.000 0.000 0.267 71 K C -2.069 174.520 176.600 -0.019 0.000 0.994 71 K CA -1.985 54.441 56.287 0.230 0.000 0.860 71 K CB 1.857 34.424 32.500 0.112 0.000 1.099 71 K HN -0.231 nan 8.250 nan 0.000 0.448 72 P HA -0.181 nan 4.420 nan 0.000 0.213 72 P C -0.463 176.283 177.300 -0.923 0.000 1.176 72 P CA 0.728 63.126 63.100 -1.171 0.000 0.919 72 P CB -0.001 31.297 31.700 -0.669 0.000 0.791 73 I N -1.086 119.140 120.570 -0.573 0.000 7.450 73 I HA -0.134 4.036 4.170 0.000 0.000 0.126 73 I C 0.168 175.952 176.117 -0.555 0.000 1.839 73 I CA 0.512 61.455 61.300 -0.594 0.000 2.040 73 I CB -2.625 34.830 38.000 -0.909 0.000 3.653 73 I HN 0.169 nan 8.210 nan 0.000 0.170 74 T N 1.985 116.341 114.554 -0.331 0.000 2.918 74 T HA 0.774 5.124 4.350 0.000 0.000 0.283 74 T C -0.180 174.434 174.700 -0.144 0.000 1.001 74 T CA -0.571 61.397 62.100 -0.219 0.000 1.041 74 T CB 3.058 71.839 68.868 -0.145 0.000 1.028 74 T HN 0.448 nan 8.240 nan 0.000 0.511 75 E N 0.232 120.382 120.200 -0.082 0.000 2.294 75 E HA 0.345 4.695 4.350 0.000 0.000 0.272 75 E C -1.194 175.398 176.600 -0.015 0.000 0.896 75 E CA -0.455 55.930 56.400 -0.025 0.000 0.802 75 E CB 1.642 31.357 29.700 0.025 0.000 1.267 75 E HN 0.673 nan 8.360 nan 0.000 0.406 76 K N 4.582 124.976 120.400 -0.010 0.000 2.276 76 K HA 0.331 4.651 4.320 0.000 0.000 0.283 76 K C -1.844 174.758 176.600 0.003 0.000 1.044 76 K CA -1.683 54.600 56.287 -0.007 0.000 0.944 76 K CB 0.676 33.171 32.500 -0.009 0.000 1.012 76 K HN 0.337 nan 8.250 nan 0.000 0.472 77 P HA -0.120 nan 4.420 nan 0.000 0.230 77 P C 0.355 177.660 177.300 0.008 0.000 1.291 77 P CA 0.023 63.128 63.100 0.008 0.000 0.702 77 P CB 0.288 31.992 31.700 0.007 0.000 0.903 78 L N -2.049 119.178 121.223 0.007 0.000 3.468 78 L HA 0.367 4.707 4.340 0.000 0.000 0.181 78 L C 1.828 178.701 176.870 0.004 0.000 1.344 78 L CA 0.573 55.416 54.840 0.006 0.000 1.236 78 L CB -0.862 41.201 42.059 0.007 0.000 1.635 78 L HN 0.048 nan 8.230 nan 0.000 0.759 79 A N 0.202 123.024 122.820 0.004 0.000 2.277 79 A HA 0.017 4.337 4.320 0.000 0.000 0.208 79 A C 0.746 178.331 177.584 0.002 0.000 1.202 79 A CA 0.459 52.498 52.037 0.003 0.000 0.762 79 A CB -1.213 17.789 19.000 0.003 0.000 0.770 79 A HN 0.209 nan 8.150 nan 0.000 0.487 80 V N -0.240 119.676 119.914 0.002 0.000 2.686 80 V HA 0.390 4.510 4.120 0.000 0.000 0.295 80 V C 0.883 176.977 176.094 -0.000 0.000 1.055 80 V CA -0.640 61.661 62.300 0.001 0.000 1.050 80 V CB 0.748 32.572 31.823 0.001 0.000 0.984 80 V HN 0.667 nan 8.190 nan 0.000 0.482 81 R N 4.974 125.474 120.500 -0.001 0.000 3.038 81 R HA 0.357 4.697 4.340 0.000 0.000 0.263 81 R C 0.071 176.369 176.300 -0.003 0.000 1.208 81 R CA 0.075 56.174 56.100 -0.002 0.000 1.116 81 R CB 0.152 30.451 30.300 -0.002 0.000 1.045 81 R HN 0.762 nan 8.270 nan 0.000 0.549 82 M N 0.140 119.738 119.600 -0.004 0.000 2.404 82 M HA 0.244 4.724 4.480 0.000 0.000 0.338 82 M C 0.766 177.061 176.300 -0.007 0.000 1.150 82 M CA 0.597 55.893 55.300 -0.006 0.000 1.016 82 M CB 1.200 33.796 32.600 -0.007 0.000 1.672 82 M HN 0.876 nan 8.290 nan 0.000 0.448 83 G N 3.041 111.836 108.800 -0.009 0.000 2.299 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 83 G C 0.429 175.324 174.900 -0.008 0.000 1.027 83 G CA -0.117 44.977 45.100 -0.010 0.000 0.619 83 G HN 0.609 nan 8.290 nan 0.000 0.513 84 K N 1.954 122.350 120.400 -0.006 0.000 2.360 84 K HA 0.451 4.771 4.320 0.000 0.000 0.225 84 K C 1.004 177.601 176.600 -0.004 0.000 1.246 84 K CA 0.744 57.029 56.287 -0.004 0.000 1.198 84 K CB -0.734 31.765 32.500 -0.003 0.000 1.348 84 K HN 1.585 nan 8.250 nan 0.000 0.232 85 G N 1.191 109.988 108.800 -0.005 0.000 2.705 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 85 G C -0.867 174.028 174.900 -0.008 0.000 1.285 85 G CA -0.947 44.150 45.100 -0.005 0.000 0.800 85 G HN 0.421 nan 8.290 nan 0.000 0.611 86 K N 0.520 120.914 120.400 -0.010 0.000 2.295 86 K HA 0.514 4.834 4.320 0.000 0.000 0.270 86 K C 1.520 178.108 176.600 -0.021 0.000 1.011 86 K CA 0.293 56.570 56.287 -0.017 0.000 0.953 86 K CB 0.221 32.711 32.500 -0.016 0.000 0.956 86 K HN 1.141 nan 8.250 nan 0.000 0.477 87 G N 2.408 111.191 108.800 -0.029 0.000 2.661 87 G HA2 -0.077 3.883 3.960 0.000 0.000 0.272 87 G HA3 -0.077 3.883 3.960 0.000 0.000 0.272 87 G C -0.606 174.271 174.900 -0.039 0.000 1.296 87 G CA -0.497 44.584 45.100 -0.032 0.000 0.998 87 G HN 0.813 nan 8.290 nan 0.000 0.553 88 N N -1.881 116.798 118.700 -0.036 0.000 2.492 88 N HA 0.383 5.123 4.740 0.000 0.000 0.289 88 N C -0.378 175.082 175.510 -0.083 0.000 1.133 88 N CA -0.795 52.231 53.050 -0.040 0.000 0.961 88 N CB 2.160 40.639 38.487 -0.013 0.000 1.186 88 N HN 0.220 nan 8.380 nan 0.000 0.493 89 V N 1.732 121.579 119.914 -0.110 0.000 2.521 89 V HA -0.011 4.109 4.120 0.000 0.000 0.286 89 V C 0.899 176.895 176.094 -0.162 0.000 1.034 89 V CA 0.775 62.940 62.300 -0.225 0.000 1.045 89 V CB 0.950 32.612 31.823 -0.268 0.000 0.974 89 V HN 0.816 nan 8.190 nan 0.000 0.480 90 E N 3.404 123.475 120.200 -0.215 0.000 2.399 90 E HA 0.229 4.579 4.350 0.000 0.000 0.205 90 E C -0.590 176.083 176.600 0.121 0.000 0.906 90 E CA 0.199 56.593 56.400 -0.009 0.000 0.998 90 E CB 0.761 30.517 29.700 0.094 0.000 1.002 90 E HN 0.811 nan 8.360 nan 0.000 0.501 91 Y N -3.910 116.305 120.300 -0.142 0.000 2.641 91 Y HA 0.573 5.123 4.550 0.000 0.000 0.333 91 Y C -1.868 173.938 175.900 -0.156 0.000 1.174 91 Y CA -1.960 56.124 58.100 -0.026 0.000 1.057 91 Y CB 0.235 38.706 38.460 0.018 0.000 1.322 91 Y HN -0.251 nan 8.280 nan 0.000 0.457 92 W N 2.207 123.590 121.300 0.139 0.000 2.478 92 W HA 0.730 5.390 4.660 0.000 0.000 0.318 92 W C -0.897 175.681 176.519 0.098 0.000 1.062 92 W CA -1.014 56.359 57.345 0.047 0.000 1.210 92 W CB 1.897 31.375 29.460 0.030 0.000 1.325 92 W HN 0.562 nan 8.180 nan 0.000 0.496 93 V N 2.949 122.999 119.914 0.227 0.000 2.815 93 V HA 0.885 5.005 4.120 0.000 0.000 0.314 93 V C -0.795 175.400 176.094 0.168 0.000 1.064 93 V CA -1.140 61.274 62.300 0.189 0.000 0.952 93 V CB 1.896 33.803 31.823 0.139 0.000 1.020 93 V HN 0.572 nan 8.190 nan 0.000 0.439 94 A N 5.697 128.594 122.820 0.129 0.000 2.310 94 A HA 0.721 5.041 4.320 0.000 0.000 0.304 94 A C -1.028 176.607 177.584 0.084 0.000 1.231 94 A CA -0.570 51.537 52.037 0.117 0.000 0.799 94 A CB 0.593 19.654 19.000 0.100 0.000 1.162 94 A HN 0.683 nan 8.150 nan 0.000 0.486 95 L N 2.361 123.631 121.223 0.078 0.000 2.514 95 L HA 0.297 4.637 4.340 0.000 0.000 0.280 95 L C 0.216 177.115 176.870 0.048 0.000 1.223 95 L CA 0.652 55.526 54.840 0.058 0.000 0.864 95 L CB 0.007 42.096 42.059 0.051 0.000 1.118 95 L HN 0.687 nan 8.230 nan 0.000 0.494 96 I N 1.000 121.594 120.570 0.039 0.000 2.686 96 I HA 0.625 4.795 4.170 0.000 0.000 0.295 96 I C -0.747 175.385 176.117 0.025 0.000 1.114 96 I CA -0.513 60.804 61.300 0.029 0.000 1.038 96 I CB 2.023 40.037 38.000 0.024 0.000 1.238 96 I HN 0.620 nan 8.210 nan 0.000 0.420 97 Q N 4.087 123.899 119.800 0.020 0.000 2.378 97 Q HA 0.694 5.034 4.340 0.000 0.000 0.276 97 Q C -2.935 173.073 176.000 0.014 0.000 1.083 97 Q CA -2.334 53.480 55.803 0.017 0.000 0.856 97 Q CB 0.557 29.305 28.738 0.016 0.000 1.383 97 Q HN 0.413 nan 8.270 nan 0.000 0.458 98 P HA 0.130 nan 4.420 nan 0.000 0.268 98 P C 0.530 177.834 177.300 0.007 0.000 1.204 98 P CA 1.599 64.706 63.100 0.011 0.000 0.768 98 P CB 0.216 31.923 31.700 0.011 0.000 0.842 99 G N 1.203 110.005 108.800 0.004 0.000 2.176 99 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 99 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 99 G C 0.277 175.173 174.900 -0.007 0.000 0.986 99 G CA -0.377 44.722 45.100 -0.002 0.000 0.643 99 G HN 0.505 nan 8.290 nan 0.000 0.522 100 K N 0.944 121.342 120.400 -0.004 0.000 2.412 100 K HA 0.371 4.691 4.320 0.000 0.000 0.281 100 K C 0.295 176.883 176.600 -0.021 0.000 1.027 100 K CA -0.125 56.157 56.287 -0.008 0.000 0.989 100 K CB 1.385 33.883 32.500 -0.004 0.000 0.935 100 K HN 0.367 nan 8.250 nan 0.000 0.475 101 V N 7.298 127.197 119.914 -0.025 0.000 2.372 101 V HA -0.017 4.103 4.120 0.000 0.000 0.261 101 V C 1.204 177.268 176.094 -0.051 0.000 1.055 101 V CA -0.341 61.936 62.300 -0.039 0.000 0.930 101 V CB 0.291 32.096 31.823 -0.029 0.000 1.031 101 V HN 0.584 nan 8.190 nan 0.000 0.479 102 L N 7.235 128.419 121.223 -0.065 0.000 1.973 102 L HA 0.133 4.473 4.340 0.000 0.000 0.208 102 L C 0.415 177.118 176.870 -0.278 0.000 1.073 102 L CA 1.699 56.431 54.840 -0.180 0.000 0.746 102 L CB -1.252 40.744 42.059 -0.105 0.000 0.891 102 L HN 0.600 nan 8.230 nan 0.000 0.433 103 Y N -1.362 118.929 120.300 -0.015 0.000 2.562 103 Y HA 0.576 5.126 4.550 0.000 0.000 0.343 103 Y C 0.068 176.037 175.900 0.115 0.000 1.025 103 Y CA -1.095 57.065 58.100 0.099 0.000 1.082 103 Y CB 1.471 40.051 38.460 0.200 0.000 1.264 103 Y HN 0.014 nan 8.280 nan 0.000 0.478 104 E N 2.062 122.568 120.200 0.510 0.000 2.317 104 E HA 0.594 4.944 4.350 0.000 0.000 0.270 104 E C -1.434 175.645 176.600 0.799 0.000 0.885 104 E CA -1.054 55.667 56.400 0.535 0.000 0.760 104 E CB 3.257 33.149 29.700 0.321 0.000 1.227 104 E HN 0.598 nan 8.360 nan 0.000 0.434 105 M N 1.929 121.981 119.600 0.753 0.000 2.501 105 M HA 0.301 4.781 4.480 0.000 0.000 0.293 105 M C -1.170 175.493 176.300 0.606 0.000 1.192 105 M CA -0.232 55.443 55.300 0.625 0.000 0.886 105 M CB 2.061 34.887 32.600 0.376 0.000 1.710 105 M HN 0.582 nan 8.290 nan 0.000 0.457 106 D N 1.811 122.524 120.400 0.522 0.000 3.154 106 D HA 0.293 4.933 4.640 0.000 0.000 0.278 106 D C 0.774 177.249 176.300 0.292 0.000 1.460 106 D CA 0.785 55.061 54.000 0.459 0.000 1.114 106 D CB 0.457 41.605 40.800 0.580 0.000 1.151 106 D HN 0.760 nan 8.370 nan 0.000 0.376 107 G N 0.967 109.892 108.800 0.208 0.000 3.636 107 G HA2 0.507 4.467 3.960 0.000 0.000 0.260 107 G HA3 0.507 4.467 3.960 0.000 0.000 0.260 107 G C -0.744 174.233 174.900 0.128 0.000 1.014 107 G CA -0.072 45.117 45.100 0.148 0.000 1.797 107 G HN 0.155 nan 8.290 nan 0.000 0.637 108 V N 0.793 120.816 119.914 0.182 0.000 3.147 108 V HA 0.362 4.482 4.120 0.000 0.000 0.299 108 V C -2.376 173.826 176.094 0.181 0.000 1.302 108 V CA -1.472 60.907 62.300 0.131 0.000 1.015 108 V CB 3.215 35.078 31.823 0.067 0.000 1.086 108 V HN 0.259 nan 8.190 nan 0.000 0.437 109 P HA 0.152 nan 4.420 nan 0.000 0.264 109 P C 0.901 178.171 177.300 -0.050 0.000 1.193 109 P CA 0.230 63.367 63.100 0.060 0.000 0.763 109 P CB 0.588 32.292 31.700 0.006 0.000 0.810 110 E N 2.022 122.213 120.200 -0.015 0.000 2.170 110 E HA -0.347 4.003 4.350 0.000 0.000 0.229 110 E C 1.537 177.909 176.600 -0.379 0.000 1.074 110 E CA 2.072 58.288 56.400 -0.307 0.000 0.930 110 E CB -0.177 29.517 29.700 -0.011 0.000 0.806 110 E HN 0.522 nan 8.360 nan 0.000 0.478 111 E N 0.603 120.676 120.200 -0.210 0.000 2.070 111 E HA -0.198 4.152 4.350 0.000 0.000 0.197 111 E C 2.075 178.543 176.600 -0.221 0.000 1.004 111 E CA 1.054 57.329 56.400 -0.209 0.000 0.805 111 E CB -0.582 29.044 29.700 -0.123 0.000 0.744 111 E HN 0.185 nan 8.360 nan 0.000 0.451 112 L N 0.309 121.427 121.223 -0.175 0.000 1.994 112 L HA -0.077 4.263 4.340 0.000 0.000 0.208 112 L C 2.233 178.970 176.870 -0.221 0.000 1.071 112 L CA 2.526 57.271 54.840 -0.159 0.000 0.745 112 L CB -1.342 40.651 42.059 -0.110 0.000 0.892 112 L HN 0.166 nan 8.230 nan 0.000 0.431 113 A N -0.515 122.140 122.820 -0.274 0.000 1.917 113 A HA -0.279 4.041 4.320 0.000 0.000 0.219 113 A C 2.472 179.911 177.584 -0.241 0.000 1.182 113 A CA 2.065 53.895 52.037 -0.344 0.000 0.633 113 A CB -0.645 18.162 19.000 -0.323 0.000 0.819 113 A HN 0.519 nan 8.150 nan 0.000 0.448 114 R N -0.908 119.401 120.500 -0.318 0.000 2.083 114 R HA -0.148 4.192 4.340 0.000 0.000 0.237 114 R C 2.302 178.501 176.300 -0.167 0.000 1.137 114 R CA 1.472 57.305 56.100 -0.444 0.000 0.951 114 R CB -0.292 29.554 30.300 -0.757 0.000 0.851 114 R HN 0.531 nan 8.270 nan 0.000 0.434 115 E N 0.348 120.435 120.200 -0.189 0.000 2.033 115 E HA -0.222 4.128 4.350 0.000 0.000 0.199 115 E C 1.941 178.486 176.600 -0.093 0.000 1.011 115 E CA 1.748 58.075 56.400 -0.121 0.000 0.815 115 E CB -0.348 29.279 29.700 -0.121 0.000 0.755 115 E HN 0.358 nan 8.360 nan 0.000 0.451 116 A N 0.406 123.128 122.820 -0.164 0.000 1.940 116 A HA -0.185 4.135 4.320 0.000 0.000 0.219 116 A C 2.107 179.632 177.584 -0.099 0.000 1.176 116 A CA 1.458 53.383 52.037 -0.186 0.000 0.631 116 A CB -0.777 18.037 19.000 -0.309 0.000 0.814 116 A HN 0.182 nan 8.150 nan 0.000 0.446 117 F N 0.178 120.150 119.950 0.036 0.000 2.146 117 F HA -0.084 4.443 4.527 0.000 0.000 0.298 117 F C 2.191 178.009 175.800 0.031 0.000 1.096 117 F CA 1.371 59.408 58.000 0.061 0.000 1.275 117 F CB -0.675 38.462 39.000 0.228 0.000 1.008 117 F HN 0.315 nan 8.300 nan 0.000 0.480 118 K N 0.602 121.122 120.400 0.199 0.000 2.218 118 K HA -0.189 4.131 4.320 0.000 0.000 0.205 118 K C 1.809 178.446 176.600 0.062 0.000 1.046 118 K CA 1.422 57.769 56.287 0.101 0.000 0.933 118 K CB -0.294 32.226 32.500 0.034 0.000 0.728 118 K HN 0.324 nan 8.250 nan 0.000 0.454 119 L N -0.158 121.091 121.223 0.042 0.000 2.127 119 L HA 0.038 4.378 4.340 0.000 0.000 0.203 119 L C 2.625 179.503 176.870 0.014 0.000 1.080 119 L CA 0.838 55.686 54.840 0.013 0.000 0.768 119 L CB -0.525 41.525 42.059 -0.014 0.000 0.924 119 L HN 0.278 nan 8.230 nan 0.000 0.444 120 A N 0.249 123.079 122.820 0.017 0.000 2.015 120 A HA -0.091 4.229 4.320 0.000 0.000 0.219 120 A C 2.493 180.092 177.584 0.025 0.000 1.163 120 A CA 1.445 53.473 52.037 -0.015 0.000 0.646 120 A CB -0.470 18.468 19.000 -0.103 0.000 0.806 120 A HN 0.387 nan 8.150 nan 0.000 0.448 121 A N 0.001 122.857 122.820 0.060 0.000 1.933 121 A HA 0.149 4.469 4.320 0.000 0.000 0.218 121 A C 2.441 180.055 177.584 0.050 0.000 1.175 121 A CA 1.923 54.002 52.037 0.069 0.000 0.628 121 A CB -0.870 18.180 19.000 0.083 0.000 0.814 121 A HN 1.032 nan 8.150 nan 0.000 0.444 122 A N -0.530 122.312 122.820 0.037 0.000 2.015 122 A HA -0.061 4.259 4.320 0.000 0.000 0.219 122 A C 1.879 179.477 177.584 0.024 0.000 1.163 122 A CA 1.467 53.520 52.037 0.027 0.000 0.646 122 A CB -0.231 18.779 19.000 0.018 0.000 0.806 122 A HN 0.321 nan 8.150 nan 0.000 0.448 123 K N -0.201 120.214 120.400 0.025 0.000 2.439 123 K HA 0.142 4.462 4.320 0.000 0.000 0.197 123 K C 0.432 177.054 176.600 0.037 0.000 1.041 123 K CA 0.259 56.561 56.287 0.024 0.000 0.970 123 K CB -0.447 32.065 32.500 0.021 0.000 0.773 123 K HN 0.457 nan 8.250 nan 0.000 0.479 124 L N 2.244 123.496 121.223 0.049 0.000 2.379 124 L HA 0.152 4.492 4.340 0.000 0.000 0.269 124 L C -1.116 175.782 176.870 0.046 0.000 1.084 124 L CA -1.438 53.440 54.840 0.062 0.000 0.802 124 L CB 1.049 43.161 42.059 0.088 0.000 1.175 124 L HN -0.113 nan 8.230 nan 0.000 0.448 125 P HA 0.102 nan 4.420 nan 0.000 0.252 125 P C -0.321 177.000 177.300 0.035 0.000 1.218 125 P CA 0.405 63.525 63.100 0.034 0.000 0.807 125 P CB 0.287 32.006 31.700 0.032 0.000 1.072 126 I N -3.798 116.798 120.570 0.042 0.000 2.474 126 I HA 0.471 4.641 4.170 0.000 0.000 0.294 126 I C -0.069 176.072 176.117 0.040 0.000 1.005 126 I CA -1.886 59.437 61.300 0.038 0.000 1.113 126 I CB 1.285 39.307 38.000 0.036 0.000 1.289 126 I HN -0.366 nan 8.210 nan 0.000 0.436 127 K N 3.319 123.739 120.400 0.034 0.000 2.561 127 K HA 0.203 4.523 4.320 0.000 0.000 0.280 127 K C 0.242 176.865 176.600 0.038 0.000 0.975 127 K CA 0.774 57.081 56.287 0.034 0.000 1.024 127 K CB 0.167 32.684 32.500 0.029 0.000 0.883 127 K HN 0.986 nan 8.250 nan 0.000 0.496 128 T N -1.715 112.865 114.554 0.043 0.000 2.742 128 T HA 0.556 4.906 4.350 0.000 0.000 0.282 128 T C -0.382 174.348 174.700 0.050 0.000 1.025 128 T CA -0.830 61.295 62.100 0.042 0.000 1.020 128 T CB 2.172 71.069 68.868 0.049 0.000 1.317 128 T HN 0.518 nan 8.240 nan 0.000 0.538 129 T N -0.320 114.262 114.554 0.047 0.000 2.885 129 T HA 0.527 4.877 4.350 0.000 0.000 0.322 129 T C -2.027 172.731 174.700 0.097 0.000 1.387 129 T CA -0.712 61.437 62.100 0.081 0.000 1.041 129 T CB 1.225 70.131 68.868 0.064 0.000 1.287 129 T HN 0.615 nan 8.240 nan 0.000 0.491 130 F N 4.496 124.455 119.950 0.015 0.000 2.412 130 F HA 0.628 5.155 4.527 0.000 0.000 0.348 130 F C -0.085 175.750 175.800 0.058 0.000 1.102 130 F CA 0.139 58.161 58.000 0.036 0.000 1.196 130 F CB 0.847 39.899 39.000 0.087 0.000 1.144 130 F HN 0.453 nan 8.300 nan 0.000 0.541 131 V N 1.829 121.451 119.914 -0.487 0.000 2.841 131 V HA 0.669 4.789 4.120 0.000 0.000 0.310 131 V C -0.419 175.539 176.094 -0.227 0.000 1.090 131 V CA -0.702 61.461 62.300 -0.227 0.000 0.930 131 V CB 1.166 32.894 31.823 -0.158 0.000 1.014 131 V HN 0.768 nan 8.190 nan 0.000 0.425 132 T N 1.615 116.172 114.554 0.004 0.000 2.948 132 T HA 0.400 4.750 4.350 0.000 0.000 0.285 132 T C 0.886 175.547 174.700 -0.065 0.000 1.019 132 T CA -0.421 61.709 62.100 0.051 0.000 1.013 132 T CB 2.148 71.127 68.868 0.185 0.000 1.117 132 T HN 0.866 nan 8.240 nan 0.000 0.533 133 K N 0.529 120.843 120.400 -0.143 0.000 1.988 133 K HA -0.104 4.216 4.320 0.000 0.000 0.221 133 K C -0.093 176.446 176.600 -0.102 0.000 1.053 133 K CA 1.619 57.813 56.287 -0.155 0.000 0.959 133 K CB -0.258 32.128 32.500 -0.189 0.000 0.728 133 K HN 0.775 nan 8.250 nan 0.000 0.447 134 T N -1.578 112.933 114.554 -0.072 0.000 0.544 134 T HA -0.101 4.249 4.350 0.000 0.000 0.774 134 T C 0.487 175.151 174.700 -0.059 0.000 0.992 134 T CA 0.135 62.204 62.100 -0.051 0.000 4.075 134 T CB -0.327 68.513 68.868 -0.046 0.000 2.302 134 T HN 0.039 nan 8.240 nan 0.000 0.398 135 V N 3.570 123.457 119.914 -0.044 0.000 2.379 135 V HA 0.102 4.222 4.120 0.000 0.000 0.245 135 V C 1.219 177.285 176.094 -0.048 0.000 1.044 135 V CA 2.118 64.391 62.300 -0.045 0.000 1.036 135 V CB -0.115 31.689 31.823 -0.031 0.000 0.664 135 V HN 0.787 nan 8.190 nan 0.000 0.453 136 M N 0.000 119.575 119.600 -0.042 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 136 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411