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 2zo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPEMKM KYFMDGSVNG HEFTVEGEGT GKPYEGKHKI TLDVTKGGPL DATA SEQUENCE PFAFDLLSTV FXXXNRCLTK YPDDIPDYFK QCFPGGYSWE RKFEFEDGGL DATA SEQUENCE AIAKAEISLK GNCFEHKSTI EGTFPDSSPI AQNKTLGWEP STEKMTVRDG DATA SEQUENCE SMKGDDAAYL KLVGGGNHKC YFTTTYTAKK KIPNLPQSHF IGHRISSVVN DATA SEQUENCE GTKIGVMEDA IAHLYPFN 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 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 S N 0.994 116.759 115.700 0.108 0.000 2.442 2 S HA -0.087 4.385 4.470 0.003 0.000 0.236 2 S C 1.465 176.115 174.600 0.084 0.000 1.007 2 S CA 1.620 59.876 58.200 0.093 0.000 0.965 2 S CB -0.538 62.695 63.200 0.055 0.000 0.773 2 S HN 0.627 nan 8.310 nan 0.000 0.504 3 V N -0.870 119.093 119.914 0.081 0.000 3.380 3 V HA 0.196 4.318 4.120 0.003 0.000 0.268 3 V C 0.457 176.541 176.094 -0.017 0.000 1.168 3 V CA 0.166 62.486 62.300 0.032 0.000 1.156 3 V CB -0.853 30.993 31.823 0.039 0.000 0.785 3 V HN 0.244 nan 8.190 nan 0.000 0.487 4 I N 2.370 122.972 120.570 0.053 0.000 2.312 4 I HA 0.434 4.606 4.170 0.003 0.000 0.291 4 I C 0.387 176.623 176.117 0.197 0.000 1.031 4 I CA -0.281 61.035 61.300 0.027 0.000 1.293 4 I CB 0.536 38.556 38.000 0.034 0.000 1.403 4 I HN 0.361 nan 8.210 nan 0.000 0.484 5 K N 7.401 127.883 120.400 0.137 0.000 2.185 5 K HA 0.430 4.752 4.320 0.003 0.000 0.240 5 K C -1.698 175.088 176.600 0.309 0.000 0.983 5 K CA -1.477 54.934 56.287 0.207 0.000 0.873 5 K CB 0.927 33.469 32.500 0.069 0.000 1.118 5 K HN 0.114 nan 8.250 nan 0.000 0.441 6 P HA -0.137 nan 4.420 nan 0.000 0.218 6 P C -0.774 176.641 177.300 0.191 0.000 1.148 6 P CA 1.333 64.590 63.100 0.262 0.000 0.822 6 P CB 0.326 32.090 31.700 0.107 0.000 0.784 7 E N -0.800 119.478 120.200 0.129 0.000 2.246 7 E HA 0.511 4.863 4.350 0.003 0.000 0.266 7 E C -0.452 176.195 176.600 0.079 0.000 0.880 7 E CA -0.399 56.064 56.400 0.104 0.000 0.762 7 E CB 1.789 31.536 29.700 0.078 0.000 1.180 7 E HN -0.025 nan 8.360 nan 0.000 0.416 8 M N 1.420 121.075 119.600 0.092 0.000 2.667 8 M HA 0.487 4.969 4.480 0.003 0.000 0.286 8 M C -0.784 175.572 176.300 0.093 0.000 1.270 8 M CA -0.878 54.455 55.300 0.055 0.000 0.826 8 M CB 2.594 35.214 32.600 0.032 0.000 1.743 8 M HN 0.150 nan 8.290 nan 0.000 0.460 9 K N 0.775 121.212 120.400 0.061 0.000 2.295 9 K HA 0.867 5.189 4.320 0.003 0.000 0.239 9 K C -1.536 175.140 176.600 0.126 0.000 0.991 9 K CA -0.822 55.521 56.287 0.093 0.000 0.845 9 K CB 2.226 34.758 32.500 0.053 0.000 1.197 9 K HN 0.461 nan 8.250 nan 0.000 0.441 10 M N 1.242 120.920 119.600 0.130 0.000 2.484 10 M HA 0.396 4.878 4.480 0.003 0.000 0.289 10 M C -1.278 174.996 176.300 -0.043 0.000 1.206 10 M CA -0.752 54.577 55.300 0.048 0.000 0.892 10 M CB 2.135 34.781 32.600 0.077 0.000 1.712 10 M HN 0.185 nan 8.290 nan 0.000 0.462 11 K N 1.505 121.778 120.400 -0.211 0.000 2.426 11 K HA 0.715 5.037 4.320 0.003 0.000 0.251 11 K C -1.807 174.626 176.600 -0.279 0.000 0.941 11 K CA -0.525 55.713 56.287 -0.082 0.000 0.808 11 K CB 2.162 34.688 32.500 0.043 0.000 1.265 11 K HN 0.686 nan 8.250 nan 0.000 0.432 12 Y N 0.591 121.047 120.300 0.260 0.000 2.442 12 Y HA 0.556 5.108 4.550 0.003 0.000 0.344 12 Y C -0.795 175.354 175.900 0.414 0.000 0.976 12 Y CA -1.028 57.288 58.100 0.360 0.000 1.040 12 Y CB 2.113 40.789 38.460 0.360 0.000 1.228 12 Y HN 0.514 nan 8.280 nan 0.000 0.451 13 F N 5.078 125.292 119.950 0.439 0.000 2.573 13 F HA 0.670 5.199 4.527 0.003 0.000 0.316 13 F C -1.362 174.627 175.800 0.316 0.000 1.148 13 F CA -0.880 57.313 58.000 0.323 0.000 0.940 13 F CB 1.443 40.555 39.000 0.188 0.000 1.214 13 F HN 0.535 nan 8.300 nan 0.000 0.448 14 M N 5.888 125.360 119.600 -0.212 0.000 2.393 14 M HA 0.460 4.942 4.480 0.003 0.000 0.299 14 M C -2.187 173.929 176.300 -0.306 0.000 1.103 14 M CA -0.349 54.907 55.300 -0.073 0.000 0.910 14 M CB 1.714 34.385 32.600 0.117 0.000 1.659 14 M HN 0.544 nan 8.290 nan 0.000 0.445 15 D N 2.533 122.830 120.400 -0.172 0.000 2.498 15 D HA 0.855 5.497 4.640 0.003 0.000 0.247 15 D C -0.727 175.327 176.300 -0.409 0.000 1.070 15 D CA 0.201 54.050 54.000 -0.252 0.000 0.842 15 D CB 2.351 43.135 40.800 -0.027 0.000 1.361 15 D HN 0.893 nan 8.370 nan 0.000 0.484 16 G N -0.463 107.825 108.800 -0.854 0.000 2.600 16 G HA2 0.530 4.492 3.960 0.003 0.000 0.293 16 G HA3 0.530 4.492 3.960 0.003 0.000 0.293 16 G C -1.568 172.899 174.900 -0.722 0.000 1.408 16 G CA -0.535 44.078 45.100 -0.811 0.000 0.782 16 G HN 0.306 nan 8.290 nan 0.000 0.482 17 S N -1.233 114.372 115.700 -0.158 0.000 2.614 17 S HA 0.624 5.096 4.470 0.003 0.000 0.275 17 S C -1.415 173.292 174.600 0.179 0.000 1.161 17 S CA -0.457 57.792 58.200 0.082 0.000 0.969 17 S CB 1.607 64.809 63.200 0.004 0.000 1.059 17 S HN 0.972 nan 8.310 nan 0.000 0.482 18 V N 5.484 125.533 119.914 0.226 0.000 2.443 18 V HA 0.496 4.618 4.120 0.003 0.000 0.293 18 V C -0.223 175.935 176.094 0.105 0.000 1.021 18 V CA -0.818 61.491 62.300 0.015 0.000 0.848 18 V CB 1.355 32.836 31.823 -0.570 0.000 0.998 18 V HN 1.025 nan 8.190 nan 0.000 0.424 19 N N 4.032 122.795 118.700 0.106 0.000 2.721 19 N HA -0.216 4.526 4.740 0.003 0.000 0.249 19 N C 1.205 176.791 175.510 0.126 0.000 1.072 19 N CA 1.852 54.968 53.050 0.110 0.000 0.710 19 N CB -1.030 37.527 38.487 0.116 0.000 0.993 19 N HN 1.520 nan 8.380 nan 0.000 0.547 20 G N -1.404 107.467 108.800 0.119 0.000 2.205 20 G HA2 -0.366 3.596 3.960 0.003 0.000 0.261 20 G HA3 -0.366 3.596 3.960 0.003 0.000 0.261 20 G C -0.183 174.813 174.900 0.159 0.000 0.980 20 G CA 0.561 45.729 45.100 0.113 0.000 0.632 20 G HN 0.791 nan 8.290 nan 0.000 0.533 21 H N 1.804 120.961 119.070 0.145 0.000 2.782 21 H HA 0.475 5.033 4.556 0.003 0.000 0.285 21 H C -0.132 175.382 175.328 0.309 0.000 1.093 21 H CA -0.024 56.151 56.048 0.211 0.000 1.410 21 H CB 0.444 30.360 29.762 0.256 0.000 1.439 21 H HN 0.516 nan 8.280 nan 0.000 0.469 22 E N 4.913 125.037 120.200 -0.127 0.000 2.301 22 E HA 0.290 4.642 4.350 0.003 0.000 0.275 22 E C -0.769 175.824 176.600 -0.012 0.000 1.030 22 E CA -0.483 55.875 56.400 -0.071 0.000 0.852 22 E CB 1.215 30.850 29.700 -0.108 0.000 1.060 22 E HN 0.462 nan 8.360 nan 0.000 0.401 23 F N -1.626 118.329 119.950 0.008 0.000 2.686 23 F HA 0.625 5.154 4.527 0.003 0.000 0.311 23 F C -1.012 174.816 175.800 0.046 0.000 1.128 23 F CA -0.915 57.120 58.000 0.059 0.000 0.946 23 F CB 1.520 40.651 39.000 0.218 0.000 1.336 23 F HN 0.101 nan 8.300 nan 0.000 0.457 24 T N 1.700 116.348 114.554 0.156 0.000 2.916 24 T HA 0.693 5.045 4.350 0.003 0.000 0.298 24 T C -1.449 173.309 174.700 0.096 0.000 1.031 24 T CA -0.673 61.413 62.100 -0.025 0.000 0.993 24 T CB 1.956 70.774 68.868 -0.084 0.000 1.045 24 T HN 0.646 nan 8.240 nan 0.000 0.454 25 V N 3.130 123.067 119.914 0.038 0.000 2.709 25 V HA 0.650 4.772 4.120 0.003 0.000 0.308 25 V C -0.687 175.424 176.094 0.027 0.000 1.062 25 V CA -0.949 61.438 62.300 0.145 0.000 0.901 25 V CB 2.070 34.159 31.823 0.443 0.000 1.003 25 V HN 0.970 nan 8.190 nan 0.000 0.425 26 E N 2.245 122.470 120.200 0.042 0.000 2.383 26 E HA 0.867 5.219 4.350 0.003 0.000 0.275 26 E C -0.194 176.467 176.600 0.101 0.000 0.918 26 E CA -0.849 55.623 56.400 0.120 0.000 0.764 26 E CB 3.069 32.871 29.700 0.169 0.000 1.252 26 E HN 0.940 nan 8.360 nan 0.000 0.449 27 G N 0.871 109.788 108.800 0.195 0.000 2.364 27 G HA2 0.440 4.402 3.960 0.003 0.000 0.286 27 G HA3 0.440 4.402 3.960 0.003 0.000 0.286 27 G C -1.693 173.384 174.900 0.295 0.000 1.241 27 G CA -0.459 44.729 45.100 0.147 0.000 0.887 27 G HN 0.711 nan 8.290 nan 0.000 0.484 28 E N -1.855 118.504 120.200 0.265 0.000 2.454 28 E HA 0.744 5.096 4.350 0.003 0.000 0.279 28 E C -0.255 176.537 176.600 0.320 0.000 1.029 28 E CA -0.726 55.864 56.400 0.318 0.000 0.831 28 E CB 1.768 31.572 29.700 0.172 0.000 1.405 28 E HN 1.643 nan 8.360 nan 0.000 0.463 29 G N -0.324 108.673 108.800 0.329 0.000 2.606 29 G HA2 0.636 4.598 3.960 0.003 0.000 0.300 29 G HA3 0.636 4.598 3.960 0.003 0.000 0.300 29 G C -1.227 173.812 174.900 0.232 0.000 1.360 29 G CA -0.173 45.100 45.100 0.288 0.000 0.783 29 G HN 0.867 nan 8.290 nan 0.000 0.484 30 T N -3.021 111.661 114.554 0.214 0.000 2.900 30 T HA 0.899 5.251 4.350 0.003 0.000 0.303 30 T C -0.026 174.804 174.700 0.216 0.000 1.142 30 T CA 0.011 62.220 62.100 0.182 0.000 1.007 30 T CB 2.029 70.973 68.868 0.126 0.000 1.156 30 T HN 2.120 nan 8.240 nan 0.000 0.490 31 G N 0.546 109.465 108.800 0.198 0.000 2.550 31 G HA2 0.603 4.565 3.960 0.003 0.000 0.293 31 G HA3 0.603 4.565 3.960 0.003 0.000 0.293 31 G C -1.999 173.003 174.900 0.171 0.000 1.402 31 G CA -1.150 44.078 45.100 0.213 0.000 0.784 31 G HN 0.747 nan 8.290 nan 0.000 0.482 32 K N 1.369 121.869 120.400 0.167 0.000 2.530 32 K HA 0.308 4.630 4.320 0.003 0.000 0.230 32 K C -2.073 174.618 176.600 0.151 0.000 1.002 32 K CA -1.624 54.760 56.287 0.161 0.000 1.014 32 K CB 2.914 35.502 32.500 0.146 0.000 1.286 32 K HN 0.071 nan 8.250 nan 0.000 0.480 33 P HA -0.190 nan 4.420 nan 0.000 0.216 33 P C 0.445 177.712 177.300 -0.055 0.000 1.153 33 P CA 1.341 64.441 63.100 -0.000 0.000 0.858 33 P CB 0.083 31.741 31.700 -0.071 0.000 0.789 34 Y N -0.809 119.563 120.300 0.119 0.000 2.561 34 Y HA -0.015 4.537 4.550 0.003 0.000 0.291 34 Y C 2.073 178.033 175.900 0.100 0.000 1.141 34 Y CA 0.594 58.764 58.100 0.115 0.000 1.303 34 Y CB -0.414 38.103 38.460 0.094 0.000 1.015 34 Y HN -0.046 nan 8.280 nan 0.000 0.547 35 E N -0.562 119.764 120.200 0.210 0.000 2.474 35 E HA 0.133 4.485 4.350 0.003 0.000 0.194 35 E C 1.585 178.251 176.600 0.109 0.000 1.041 35 E CA 0.655 57.142 56.400 0.144 0.000 0.874 35 E CB 0.022 29.798 29.700 0.126 0.000 0.914 35 E HN 0.379 nan 8.360 nan 0.000 0.498 36 G N 2.027 110.892 108.800 0.108 0.000 2.246 36 G HA2 -0.309 3.653 3.960 0.003 0.000 0.273 36 G HA3 -0.309 3.653 3.960 0.003 0.000 0.273 36 G C -0.054 174.921 174.900 0.125 0.000 1.055 36 G CA 0.661 45.815 45.100 0.090 0.000 0.851 36 G HN 0.183 nan 8.290 nan 0.000 0.500 37 K N 0.269 120.764 120.400 0.158 0.000 2.422 37 K HA 0.722 5.044 4.320 0.003 0.000 0.251 37 K C -0.244 176.525 176.600 0.281 0.000 0.933 37 K CA -0.973 55.423 56.287 0.181 0.000 0.798 37 K CB 2.163 34.736 32.500 0.121 0.000 1.238 37 K HN 0.570 nan 8.250 nan 0.000 0.428 38 H N 0.385 119.506 119.070 0.085 0.000 3.037 38 H HA 0.475 5.033 4.556 0.003 0.000 0.336 38 H C -1.740 173.641 175.328 0.087 0.000 1.323 38 H CA -1.008 55.099 56.048 0.100 0.000 1.159 38 H CB 1.669 31.508 29.762 0.128 0.000 1.882 38 H HN 0.462 nan 8.280 nan 0.000 0.535 39 K N 1.531 121.990 120.400 0.098 0.000 2.469 39 K HA 0.660 4.982 4.320 0.003 0.000 0.254 39 K C -1.198 175.437 176.600 0.059 0.000 0.939 39 K CA -0.758 55.524 56.287 -0.007 0.000 0.812 39 K CB 2.280 34.790 32.500 0.017 0.000 1.301 39 K HN 0.572 nan 8.250 nan 0.000 0.433 40 I N 1.455 122.008 120.570 -0.028 0.000 2.769 40 I HA 0.308 4.480 4.170 0.003 0.000 0.298 40 I C -0.546 175.504 176.117 -0.112 0.000 1.128 40 I CA -0.923 60.350 61.300 -0.045 0.000 1.031 40 I CB 2.479 40.341 38.000 -0.231 0.000 1.235 40 I HN 0.632 nan 8.210 nan 0.000 0.423 41 T N 3.771 118.272 114.554 -0.088 0.000 2.824 41 T HA 0.844 5.196 4.350 0.003 0.000 0.282 41 T C -0.740 173.865 174.700 -0.158 0.000 0.993 41 T CA -0.706 61.321 62.100 -0.121 0.000 0.967 41 T CB 1.612 70.446 68.868 -0.057 0.000 0.960 41 T HN 0.384 nan 8.240 nan 0.000 0.441 42 L N 1.613 122.696 121.223 -0.233 0.000 2.327 42 L HA 0.701 5.043 4.340 0.003 0.000 0.258 42 L C -0.840 175.922 176.870 -0.180 0.000 1.024 42 L CA -1.093 53.600 54.840 -0.246 0.000 0.825 42 L CB 2.405 44.190 42.059 -0.456 0.000 1.386 42 L HN 0.676 nan 8.230 nan 0.000 0.417 43 D N 0.687 121.022 120.400 -0.109 0.000 2.879 43 D HA 0.332 4.974 4.640 0.003 0.000 0.236 43 D C -1.071 175.213 176.300 -0.027 0.000 1.171 43 D CA -0.306 53.653 54.000 -0.070 0.000 0.868 43 D CB 3.384 44.167 40.800 -0.028 0.000 1.598 43 D HN 0.040 nan 8.370 nan 0.000 0.497 44 V N 2.163 122.064 119.914 -0.021 0.000 2.427 44 V HA 0.110 4.232 4.120 0.003 0.000 0.268 44 V C 1.570 177.692 176.094 0.046 0.000 1.046 44 V CA 0.161 62.485 62.300 0.041 0.000 0.970 44 V CB 0.820 32.656 31.823 0.021 0.000 1.001 44 V HN 0.728 nan 8.190 nan 0.000 0.476 45 T N 1.090 115.684 114.554 0.066 0.000 3.022 45 T HA 0.230 4.582 4.350 0.003 0.000 0.250 45 T C 0.415 175.159 174.700 0.072 0.000 1.060 45 T CA -0.040 62.097 62.100 0.062 0.000 1.013 45 T CB 0.284 69.193 68.868 0.068 0.000 0.982 45 T HN 0.498 nan 8.240 nan 0.000 0.508 46 K N 0.010 120.467 120.400 0.095 0.000 2.525 46 K HA 0.490 4.812 4.320 0.003 0.000 0.254 46 K C 0.246 176.936 176.600 0.150 0.000 0.934 46 K CA -0.177 56.166 56.287 0.093 0.000 0.802 46 K CB 1.358 33.899 32.500 0.068 0.000 1.295 46 K HN 0.201 nan 8.250 nan 0.000 0.433 47 G N 1.669 110.544 108.800 0.125 0.000 2.160 47 G HA2 -0.203 3.759 3.960 0.003 0.000 0.251 47 G HA3 -0.203 3.759 3.960 0.003 0.000 0.251 47 G C 0.132 175.219 174.900 0.312 0.000 1.008 47 G CA 0.075 45.300 45.100 0.208 0.000 0.724 47 G HN 0.863 nan 8.290 nan 0.000 0.514 48 G N -0.126 108.763 108.800 0.149 0.000 2.434 48 G HA2 0.795 4.757 3.960 0.003 0.000 0.330 48 G HA3 0.795 4.757 3.960 0.003 0.000 0.330 48 G C -1.391 173.523 174.900 0.023 0.000 1.155 48 G CA -0.699 44.434 45.100 0.055 0.000 0.917 48 G HN 0.315 nan 8.290 nan 0.000 0.493 49 P HA 0.230 nan 4.420 nan 0.000 0.275 49 P C -0.039 177.152 177.300 -0.182 0.000 1.228 49 P CA -0.401 62.636 63.100 -0.106 0.000 0.786 49 P CB 1.226 32.857 31.700 -0.116 0.000 0.927 50 L N 4.170 125.212 121.223 -0.301 0.000 2.490 50 L HA 0.057 4.399 4.340 0.003 0.000 0.274 50 L C -0.910 175.591 176.870 -0.615 0.000 1.201 50 L CA -1.054 53.425 54.840 -0.600 0.000 0.869 50 L CB -0.065 41.399 42.059 -0.992 0.000 1.123 50 L HN 0.353 nan 8.230 nan 0.000 0.484 51 P HA 0.063 nan 4.420 nan 0.000 0.257 51 P C -0.601 176.528 177.300 -0.284 0.000 1.325 51 P CA 0.263 63.122 63.100 -0.401 0.000 0.850 51 P CB -0.006 31.464 31.700 -0.384 0.000 1.324 52 F N -1.835 117.935 119.950 -0.301 0.000 2.650 52 F HA 0.815 5.344 4.527 0.003 0.000 0.320 52 F C -0.520 175.109 175.800 -0.286 0.000 1.091 52 F CA -2.407 55.398 58.000 -0.326 0.000 0.962 52 F CB 0.319 39.086 39.000 -0.389 0.000 1.363 52 F HN -0.208 nan 8.300 nan 0.000 0.482 53 A N 1.202 123.976 122.820 -0.078 0.000 2.520 53 A HA 0.206 4.528 4.320 0.003 0.000 0.245 53 A C 0.401 177.973 177.584 -0.019 0.000 1.072 53 A CA -0.226 51.744 52.037 -0.112 0.000 0.761 53 A CB -0.606 18.283 19.000 -0.184 0.000 1.004 53 A HN 0.930 nan 8.150 nan 0.000 0.499 54 F N 1.724 121.589 119.950 -0.142 0.000 2.365 54 F HA -0.113 4.415 4.527 0.003 0.000 0.300 54 F C 1.374 177.222 175.800 0.080 0.000 1.090 54 F CA 1.811 59.782 58.000 -0.049 0.000 1.408 54 F CB 0.095 39.045 39.000 -0.082 0.000 1.060 54 F HN 0.689 nan 8.300 nan 0.000 0.534 55 D N 0.515 120.894 120.400 -0.036 0.000 2.221 55 D HA -0.197 4.445 4.640 0.003 0.000 0.204 55 D C 2.268 178.680 176.300 0.186 0.000 0.982 55 D CA 1.043 55.035 54.000 -0.012 0.000 0.857 55 D CB -0.382 40.165 40.800 -0.422 0.000 0.934 55 D HN 0.367 nan 8.370 nan 0.000 0.475 56 L N 0.213 121.446 121.223 0.017 0.000 2.141 56 L HA -0.084 4.258 4.340 0.003 0.000 0.209 56 L C 1.867 178.662 176.870 -0.125 0.000 1.094 56 L CA 1.389 56.234 54.840 0.009 0.000 0.763 56 L CB -0.129 41.837 42.059 -0.156 0.000 0.908 56 L HN -0.004 nan 8.230 nan 0.000 0.437 57 L N -1.486 119.586 121.223 -0.250 0.000 2.513 57 L HA 0.102 4.444 4.340 0.003 0.000 0.222 57 L C 2.447 179.170 176.870 -0.245 0.000 1.096 57 L CA 0.699 55.361 54.840 -0.297 0.000 0.857 57 L CB -0.569 41.296 42.059 -0.323 0.000 1.026 57 L HN 0.331 nan 8.230 nan 0.000 0.469 58 S N -0.287 115.246 115.700 -0.278 0.000 2.382 58 S HA -0.202 4.270 4.470 0.003 0.000 0.228 58 S C 2.009 176.734 174.600 0.209 0.000 1.027 58 S CA 1.719 59.980 58.200 0.103 0.000 0.991 58 S CB -0.962 62.421 63.200 0.306 0.000 0.823 58 S HN 0.550 nan 8.310 nan 0.000 0.469 59 T N -0.748 113.879 114.554 0.122 0.000 3.118 59 T HA 0.197 4.549 4.350 0.003 0.000 0.260 59 T C 1.603 176.345 174.700 0.071 0.000 1.139 59 T CA 0.601 62.703 62.100 0.003 0.000 1.085 59 T CB -0.465 68.225 68.868 -0.297 0.000 0.934 59 T HN 0.246 nan 8.240 nan 0.000 0.518 60 V N 0.218 120.223 119.914 0.151 0.000 2.407 60 V HA 0.157 4.279 4.120 0.003 0.000 0.245 60 V C 1.340 177.584 176.094 0.250 0.000 1.041 60 V CA 0.690 63.174 62.300 0.307 0.000 1.040 60 V CB -0.789 31.082 31.823 0.079 0.000 0.671 60 V HN 0.373 nan 8.190 nan 0.000 0.455 66 R N 1.030 121.436 120.500 -0.156 0.000 2.357 66 R HA 0.047 4.389 4.340 0.003 0.000 0.202 66 R C 0.970 176.992 176.300 -0.463 0.000 1.047 66 R CA 0.413 56.111 56.100 -0.670 0.000 1.034 66 R CB -0.779 28.397 30.300 -1.873 0.000 0.875 66 R HN 0.599 nan 8.270 nan 0.000 0.473 67 C N 0.331 119.545 119.300 -0.144 0.000 2.432 67 C HA -0.001 4.461 4.460 0.003 0.000 0.282 67 C C 1.468 176.411 174.990 -0.079 0.000 1.388 67 C CA 0.189 59.198 59.018 -0.015 0.000 1.777 67 C CB -0.787 26.939 27.740 -0.023 0.000 1.882 67 C HN 0.267 nan 8.230 nan 0.000 0.520 68 L N 1.637 122.772 121.223 -0.146 0.000 2.512 68 L HA 0.267 4.609 4.340 0.003 0.000 0.247 68 L C -0.278 176.586 176.870 -0.011 0.000 1.204 68 L CA 0.549 55.333 54.840 -0.094 0.000 1.153 68 L CB -0.790 41.125 42.059 -0.240 0.000 1.415 68 L HN 0.176 nan 8.230 nan 0.000 0.406 69 T N -0.113 114.459 114.554 0.031 0.000 2.993 69 T HA 0.201 4.553 4.350 0.003 0.000 0.312 69 T C -0.510 174.261 174.700 0.119 0.000 1.115 69 T CA -0.791 61.341 62.100 0.053 0.000 1.027 69 T CB 2.641 71.566 68.868 0.095 0.000 1.116 69 T HN 0.230 nan 8.240 nan 0.000 0.464 70 K N 2.528 122.953 120.400 0.042 0.000 2.349 70 K HA 0.347 4.669 4.320 0.003 0.000 0.288 70 K C -1.381 175.215 176.600 -0.007 0.000 1.058 70 K CA -0.271 56.064 56.287 0.080 0.000 0.953 70 K CB 0.369 32.899 32.500 0.050 0.000 0.997 70 K HN 0.554 nan 8.250 nan 0.000 0.477 71 Y N 5.130 125.477 120.300 0.078 0.000 2.352 71 Y HA 0.313 4.865 4.550 0.003 0.000 0.339 71 Y C -1.720 174.214 175.900 0.057 0.000 0.992 71 Y CA -1.940 56.191 58.100 0.052 0.000 1.100 71 Y CB 1.410 39.896 38.460 0.044 0.000 1.192 71 Y HN 0.644 nan 8.280 nan 0.000 0.458 72 P HA 0.111 nan 4.420 nan 0.000 0.276 72 P C -0.286 177.086 177.300 0.119 0.000 1.252 72 P CA -0.215 62.945 63.100 0.100 0.000 0.802 72 P CB 1.415 33.153 31.700 0.063 0.000 1.035 73 D N -0.031 120.421 120.400 0.087 0.000 2.263 73 D HA -0.136 4.506 4.640 0.003 0.000 0.208 73 D C 1.089 177.423 176.300 0.056 0.000 0.971 73 D CA 1.215 55.257 54.000 0.071 0.000 0.867 73 D CB -0.277 40.553 40.800 0.051 0.000 0.929 73 D HN 0.524 nan 8.370 nan 0.000 0.492 74 D N -0.278 120.154 120.400 0.053 0.000 2.340 74 D HA -0.030 4.612 4.640 0.003 0.000 0.220 74 D C 0.411 176.727 176.300 0.026 0.000 1.039 74 D CA -0.036 53.986 54.000 0.037 0.000 0.866 74 D CB 0.042 40.864 40.800 0.037 0.000 0.913 74 D HN 0.200 nan 8.370 nan 0.000 0.523 75 I N 0.923 121.518 120.570 0.042 0.000 2.439 75 I HA 0.275 4.447 4.170 0.003 0.000 0.285 75 I C -2.530 173.603 176.117 0.027 0.000 1.021 75 I CA -2.400 58.906 61.300 0.010 0.000 1.091 75 I CB 2.229 40.199 38.000 -0.050 0.000 1.242 75 I HN -0.404 nan 8.210 nan 0.000 0.439 76 P HA -0.043 nan 4.420 nan 0.000 0.267 76 P C -0.742 176.364 177.300 -0.323 0.000 1.200 76 P CA 0.038 63.067 63.100 -0.119 0.000 0.772 76 P CB 0.555 32.203 31.700 -0.087 0.000 0.855 77 D N 1.821 121.951 120.400 -0.450 0.000 2.485 77 D HA 0.045 4.687 4.640 0.003 0.000 0.221 77 D C 0.619 176.631 176.300 -0.480 0.000 1.112 77 D CA -0.469 53.022 54.000 -0.847 0.000 0.911 77 D CB -0.131 40.306 40.800 -0.605 0.000 1.019 77 D HN 0.342 nan 8.370 nan 0.000 0.516 78 Y N 3.638 123.537 120.300 -0.668 0.000 2.165 78 Y HA -0.267 4.285 4.550 0.003 0.000 0.286 78 Y C 1.200 176.711 175.900 -0.649 0.000 1.155 78 Y CA 1.768 59.472 58.100 -0.661 0.000 1.164 78 Y CB -0.058 37.862 38.460 -0.901 0.000 0.978 78 Y HN 0.306 nan 8.280 nan 0.000 0.513 79 F N 0.402 120.311 119.950 -0.068 0.000 2.146 79 F HA -0.137 4.391 4.527 0.003 0.000 0.298 79 F C 2.248 177.993 175.800 -0.093 0.000 1.096 79 F CA 1.613 59.514 58.000 -0.164 0.000 1.275 79 F CB -0.688 38.205 39.000 -0.178 0.000 1.008 79 F HN -0.128 nan 8.300 nan 0.000 0.480 80 K N 0.064 120.511 120.400 0.077 0.000 2.283 80 K HA -0.130 4.192 4.320 0.003 0.000 0.202 80 K C 1.791 178.441 176.600 0.084 0.000 1.048 80 K CA 0.891 57.250 56.287 0.119 0.000 0.948 80 K CB -0.294 32.209 32.500 0.006 0.000 0.742 80 K HN 0.411 nan 8.250 nan 0.000 0.458 81 Q N -0.274 119.470 119.800 -0.093 0.000 2.488 81 Q HA -0.053 4.289 4.340 0.003 0.000 0.211 81 Q C 1.580 177.455 176.000 -0.209 0.000 0.967 81 Q CA 0.445 56.155 55.803 -0.154 0.000 0.926 81 Q CB 0.047 28.623 28.738 -0.271 0.000 0.992 81 Q HN 0.309 nan 8.270 nan 0.000 0.506 82 C N 0.243 119.403 119.300 -0.233 0.000 2.511 82 C HA 0.065 4.527 4.460 0.003 0.000 0.277 82 C C 0.216 174.856 174.990 -0.583 0.000 1.451 82 C CA 0.050 58.823 59.018 -0.407 0.000 1.735 82 C CB -1.112 26.354 27.740 -0.457 0.000 1.704 82 C HN 0.197 nan 8.230 nan 0.000 0.571 83 F N 0.428 120.398 119.950 0.032 0.000 2.529 83 F HA 0.437 4.966 4.527 0.003 0.000 0.320 83 F C -2.383 173.430 175.800 0.023 0.000 1.118 83 F CA -2.753 55.285 58.000 0.064 0.000 0.915 83 F CB 0.593 39.662 39.000 0.115 0.000 1.161 83 F HN -0.238 nan 8.300 nan 0.000 0.445 84 P HA 0.381 nan 4.420 nan 0.000 0.271 84 P C 0.539 177.820 177.300 -0.032 0.000 1.218 84 P CA 0.493 63.666 63.100 0.120 0.000 0.780 84 P CB 1.030 32.776 31.700 0.076 0.000 0.901 85 G N 0.228 108.989 108.800 -0.065 0.000 3.709 85 G HA2 0.309 4.271 3.960 0.003 0.000 0.196 85 G HA3 0.309 4.271 3.960 0.003 0.000 0.196 85 G C 0.316 175.103 174.900 -0.188 0.000 1.177 85 G CA 0.718 45.736 45.100 -0.136 0.000 0.906 85 G HN 0.977 nan 8.290 nan 0.000 0.416 86 G N -0.816 107.665 108.800 -0.531 0.000 2.756 86 G HA2 0.490 4.452 3.960 0.003 0.000 0.678 86 G HA3 0.490 4.452 3.960 0.003 0.000 0.678 86 G C -0.416 174.389 174.900 -0.159 0.000 1.349 86 G CA 0.225 45.090 45.100 -0.392 0.000 0.847 86 G HN 2.270 nan 8.290 nan 0.000 0.548 87 Y N -2.160 118.081 120.300 -0.099 0.000 2.725 87 Y HA 0.847 5.399 4.550 0.004 0.000 0.333 87 Y C -0.055 175.916 175.900 0.118 0.000 1.242 87 Y CA -0.338 57.789 58.100 0.045 0.000 1.059 87 Y CB 0.997 39.552 38.460 0.159 0.000 1.306 87 Y HN 1.891 nan 8.280 nan 0.000 0.454 88 S N 0.904 116.649 115.700 0.075 0.000 2.661 88 S HA 0.838 5.310 4.470 0.003 0.000 0.285 88 S C -1.585 173.100 174.600 0.141 0.000 1.138 88 S CA -0.589 57.534 58.200 -0.129 0.000 0.855 88 S CB 2.288 65.422 63.200 -0.110 0.000 1.136 88 S HN 1.476 nan 8.310 nan 0.000 0.484 89 W N 0.194 121.449 121.300 -0.074 0.000 3.137 89 W HA 0.761 5.423 4.660 0.004 0.000 0.324 89 W C -1.754 174.674 176.519 -0.153 0.000 1.253 89 W CA -0.617 56.677 57.345 -0.085 0.000 1.183 89 W CB 1.175 30.591 29.460 -0.074 0.000 1.424 89 W HN 0.945 nan 8.180 nan 0.000 0.566 90 E N 2.216 122.573 120.200 0.262 0.000 2.275 90 E HA 0.459 4.811 4.350 0.003 0.000 0.270 90 E C -1.523 175.171 176.600 0.157 0.000 0.882 90 E CA -0.757 55.739 56.400 0.160 0.000 0.758 90 E CB 2.813 32.519 29.700 0.010 0.000 1.195 90 E HN 0.518 nan 8.360 nan 0.000 0.419 91 R N 3.977 124.594 120.500 0.196 0.000 2.480 91 R HA 0.335 4.677 4.340 0.003 0.000 0.306 91 R C -1.143 175.057 176.300 -0.168 0.000 0.958 91 R CA -0.745 55.272 56.100 -0.139 0.000 0.861 91 R CB 1.307 31.349 30.300 -0.429 0.000 1.171 91 R HN 0.402 nan 8.270 nan 0.000 0.445 92 K N 4.528 124.811 120.400 -0.195 0.000 2.183 92 K HA 0.258 4.580 4.320 0.003 0.000 0.274 92 K C -1.466 175.043 176.600 -0.151 0.000 1.009 92 K CA -0.370 55.881 56.287 -0.060 0.000 0.888 92 K CB 0.701 33.188 32.500 -0.021 0.000 1.078 92 K HN 0.387 nan 8.250 nan 0.000 0.459 93 F N 2.959 122.938 119.950 0.048 0.000 2.402 93 F HA 0.272 4.801 4.527 0.003 0.000 0.355 93 F C -0.119 175.688 175.800 0.012 0.000 1.123 93 F CA -0.626 57.391 58.000 0.028 0.000 1.021 93 F CB 1.707 40.788 39.000 0.136 0.000 1.160 93 F HN 0.436 nan 8.300 nan 0.000 0.451 94 E N 4.103 124.364 120.200 0.102 0.000 2.141 94 E HA 0.322 4.674 4.350 0.003 0.000 0.259 94 E C -1.092 175.526 176.600 0.029 0.000 0.883 94 E CA -0.578 55.907 56.400 0.140 0.000 0.744 94 E CB 1.289 31.095 29.700 0.176 0.000 1.150 94 E HN 0.360 nan 8.360 nan 0.000 0.420 95 F N 1.534 121.603 119.950 0.197 0.000 2.371 95 F HA 0.079 4.608 4.527 0.003 0.000 0.329 95 F C 1.971 177.776 175.800 0.008 0.000 1.107 95 F CA -0.334 57.751 58.000 0.143 0.000 1.137 95 F CB 0.840 40.051 39.000 0.351 0.000 1.214 95 F HN 0.518 nan 8.300 nan 0.000 0.536 96 E N -0.066 120.095 120.200 -0.065 0.000 2.333 96 E HA -0.202 4.150 4.350 0.003 0.000 0.198 96 E C 0.548 177.170 176.600 0.037 0.000 1.007 96 E CA 1.363 57.713 56.400 -0.083 0.000 0.845 96 E CB -0.398 29.162 29.700 -0.233 0.000 0.766 96 E HN 0.688 nan 8.360 nan 0.000 0.507 97 D N -0.318 120.168 120.400 0.144 0.000 2.342 97 D HA 0.113 4.755 4.640 0.003 0.000 0.221 97 D C 1.267 177.657 176.300 0.150 0.000 1.101 97 D CA 0.370 54.476 54.000 0.176 0.000 0.837 97 D CB 0.475 41.436 40.800 0.268 0.000 0.938 97 D HN 0.333 nan 8.370 nan 0.000 0.508 98 G N -0.609 108.280 108.800 0.149 0.000 2.213 98 G HA2 -0.180 3.782 3.960 0.003 0.000 0.236 98 G HA3 -0.180 3.782 3.960 0.003 0.000 0.236 98 G C 0.738 175.679 174.900 0.068 0.000 0.991 98 G CA -0.080 45.079 45.100 0.099 0.000 0.629 98 G HN 0.777 nan 8.290 nan 0.000 0.517 99 G N -0.200 108.667 108.800 0.112 0.000 2.414 99 G HA2 0.539 4.501 3.960 0.003 0.000 0.236 99 G HA3 0.539 4.501 3.960 0.003 0.000 0.236 99 G C -0.439 174.433 174.900 -0.046 0.000 1.293 99 G CA 0.829 45.813 45.100 -0.194 0.000 0.869 99 G HN 1.297 nan 8.290 nan 0.000 0.556 100 L N 1.484 122.473 121.223 -0.389 0.000 2.445 100 L HA 0.849 5.191 4.340 0.003 0.000 0.262 100 L C -0.313 176.488 176.870 -0.114 0.000 0.974 100 L CA -0.581 54.225 54.840 -0.055 0.000 0.822 100 L CB 1.975 44.006 42.059 -0.046 0.000 1.339 100 L HN 1.029 nan 8.230 nan 0.000 0.409 101 A N 4.882 127.816 122.820 0.190 0.000 2.572 101 A HA 0.880 5.202 4.320 0.003 0.000 0.295 101 A C -1.655 176.131 177.584 0.338 0.000 1.072 101 A CA -0.439 51.716 52.037 0.197 0.000 0.691 101 A CB 1.400 20.512 19.000 0.187 0.000 1.291 101 A HN 0.611 nan 8.150 nan 0.000 0.404 102 I N 0.984 121.697 120.570 0.237 0.000 2.499 102 I HA 0.616 4.788 4.170 0.003 0.000 0.288 102 I C 0.181 176.423 176.117 0.208 0.000 1.048 102 I CA -0.515 60.920 61.300 0.226 0.000 1.062 102 I CB 2.076 40.137 38.000 0.101 0.000 1.238 102 I HN 0.828 nan 8.210 nan 0.000 0.426 103 A N 6.291 129.277 122.820 0.276 0.000 2.355 103 A HA 0.870 5.192 4.320 0.003 0.000 0.324 103 A C -0.921 176.655 177.584 -0.014 0.000 1.117 103 A CA -0.671 51.474 52.037 0.180 0.000 0.785 103 A CB 1.450 20.687 19.000 0.396 0.000 1.254 103 A HN 0.707 nan 8.150 nan 0.000 0.453 104 K N 0.271 120.526 120.400 -0.241 0.000 2.427 104 K HA 0.735 5.057 4.320 0.003 0.000 0.252 104 K C -0.920 175.233 176.600 -0.744 0.000 0.931 104 K CA -0.433 55.582 56.287 -0.453 0.000 0.793 104 K CB 2.604 34.951 32.500 -0.256 0.000 1.211 104 K HN 0.927 nan 8.250 nan 0.000 0.426 105 A N 1.912 124.028 122.820 -1.172 0.000 2.475 105 A HA 0.540 4.862 4.320 0.003 0.000 0.301 105 A C -1.515 175.546 177.584 -0.871 0.000 1.059 105 A CA -0.606 50.736 52.037 -1.159 0.000 0.710 105 A CB 1.682 19.646 19.000 -1.726 0.000 1.288 105 A HN 0.734 nan 8.150 nan 0.000 0.408 106 E N 1.396 121.231 120.200 -0.608 0.000 2.234 106 E HA 0.633 4.985 4.350 0.003 0.000 0.266 106 E C -1.695 174.703 176.600 -0.336 0.000 0.877 106 E CA -0.434 55.727 56.400 -0.398 0.000 0.758 106 E CB 1.399 30.964 29.700 -0.225 0.000 1.170 106 E HN 0.581 nan 8.360 nan 0.000 0.415 107 I N 3.320 123.736 120.570 -0.256 0.000 2.418 107 I HA 0.246 4.418 4.170 0.003 0.000 0.287 107 I C -0.165 176.121 176.117 0.282 0.000 1.008 107 I CA -0.402 60.892 61.300 -0.010 0.000 1.104 107 I CB 1.800 39.786 38.000 -0.024 0.000 1.264 107 I HN 0.442 nan 8.210 nan 0.000 0.438 108 S N 6.383 122.266 115.700 0.304 0.000 2.715 108 S HA 0.860 5.332 4.470 0.003 0.000 0.307 108 S C -1.024 173.790 174.600 0.357 0.000 1.119 108 S CA -0.826 57.599 58.200 0.375 0.000 0.937 108 S CB 2.521 65.831 63.200 0.182 0.000 1.150 108 S HN 0.425 nan 8.310 nan 0.000 0.521 109 L N 0.460 121.854 121.223 0.285 0.000 2.408 109 L HA 0.758 5.100 4.340 0.003 0.000 0.268 109 L C -1.624 175.257 176.870 0.019 0.000 0.986 109 L CA -0.321 54.537 54.840 0.030 0.000 0.820 109 L CB 1.780 43.757 42.059 -0.136 0.000 1.303 109 L HN 0.721 nan 8.230 nan 0.000 0.411 110 K N 3.952 124.324 120.400 -0.047 0.000 2.601 110 K HA 0.679 5.001 4.320 0.003 0.000 0.249 110 K C 0.257 176.819 176.600 -0.063 0.000 0.966 110 K CA 0.159 56.430 56.287 -0.027 0.000 0.827 110 K CB 1.475 33.973 32.500 -0.003 0.000 1.178 110 K HN 0.910 nan 8.250 nan 0.000 0.437 111 G N 3.921 112.687 108.800 -0.057 0.000 2.574 111 G HA2 -0.391 3.571 3.960 0.003 0.000 0.301 111 G HA3 -0.391 3.571 3.960 0.003 0.000 0.301 111 G C 0.491 175.321 174.900 -0.117 0.000 1.166 111 G CA 0.672 45.733 45.100 -0.064 0.000 0.971 111 G HN 0.555 nan 8.290 nan 0.000 0.542 112 N N -0.225 118.406 118.700 -0.114 0.000 2.234 112 N HA 0.353 5.095 4.740 0.003 0.000 0.227 112 N C -0.432 174.962 175.510 -0.193 0.000 1.151 112 N CA 0.657 53.615 53.050 -0.153 0.000 0.865 112 N CB 0.200 38.640 38.487 -0.078 0.000 1.066 112 N HN 0.805 nan 8.380 nan 0.000 0.515 113 C N 0.833 120.018 119.300 -0.192 0.000 2.319 113 C HA 0.545 5.007 4.460 0.003 0.000 0.323 113 C C -0.750 174.145 174.990 -0.159 0.000 1.277 113 C CA -0.981 57.956 59.018 -0.134 0.000 1.517 113 C CB -1.383 26.330 27.740 -0.045 0.000 2.206 113 C HN 0.195 nan 8.230 nan 0.000 0.486 114 F N 3.949 123.845 119.950 -0.089 0.000 2.438 114 F HA 0.357 4.886 4.527 0.003 0.000 0.356 114 F C 0.700 176.451 175.800 -0.083 0.000 1.099 114 F CA 0.289 58.229 58.000 -0.099 0.000 1.185 114 F CB 0.702 39.639 39.000 -0.105 0.000 1.115 114 F HN 0.594 nan 8.300 nan 0.000 0.526 115 E N 3.650 123.954 120.200 0.174 0.000 2.134 115 E HA 0.103 4.455 4.350 0.003 0.000 0.278 115 E C -1.179 175.503 176.600 0.136 0.000 0.959 115 E CA -0.539 55.922 56.400 0.103 0.000 0.783 115 E CB 0.549 30.299 29.700 0.083 0.000 1.095 115 E HN 0.547 nan 8.360 nan 0.000 0.399 116 H N 5.254 124.307 119.070 -0.028 0.000 2.587 116 H HA 0.337 4.895 4.556 0.003 0.000 0.325 116 H C -1.429 173.969 175.328 0.117 0.000 1.012 116 H CA -0.616 55.445 56.048 0.022 0.000 1.213 116 H CB 1.147 30.904 29.762 -0.009 0.000 1.431 116 H HN 0.447 nan 8.280 nan 0.000 0.492 117 K N 3.683 124.099 120.400 0.026 0.000 2.376 117 K HA 0.400 4.722 4.320 0.003 0.000 0.257 117 K C -1.093 175.468 176.600 -0.064 0.000 0.939 117 K CA -0.561 55.793 56.287 0.112 0.000 0.809 117 K CB 0.993 33.523 32.500 0.049 0.000 1.121 117 K HN 0.698 nan 8.250 nan 0.000 0.425 118 S N 1.149 116.878 115.700 0.048 0.000 2.627 118 S HA 0.697 5.169 4.470 0.003 0.000 0.283 118 S C -0.758 173.808 174.600 -0.055 0.000 1.127 118 S CA -0.705 57.430 58.200 -0.109 0.000 0.863 118 S CB 1.739 64.880 63.200 -0.098 0.000 1.121 118 S HN 0.634 nan 8.310 nan 0.000 0.479 119 T N -1.087 113.399 114.554 -0.114 0.000 2.900 119 T HA 0.792 5.144 4.350 0.003 0.000 0.303 119 T C -0.876 173.784 174.700 -0.066 0.000 1.142 119 T CA -0.722 61.327 62.100 -0.085 0.000 1.007 119 T CB 1.358 70.180 68.868 -0.076 0.000 1.156 119 T HN 1.110 nan 8.240 nan 0.000 0.490 120 I N 0.320 120.864 120.570 -0.042 0.000 2.775 120 I HA 0.547 4.719 4.170 0.003 0.000 0.295 120 I C -1.738 174.387 176.117 0.014 0.000 1.287 120 I CA -0.618 60.695 61.300 0.021 0.000 1.029 120 I CB 2.051 40.097 38.000 0.076 0.000 1.282 120 I HN 0.696 nan 8.210 nan 0.000 0.426 121 E N 5.049 125.269 120.200 0.032 0.000 2.234 121 E HA 0.664 5.016 4.350 0.003 0.000 0.266 121 E C -0.883 175.737 176.600 0.033 0.000 0.877 121 E CA -0.680 55.733 56.400 0.023 0.000 0.758 121 E CB 2.302 32.006 29.700 0.007 0.000 1.170 121 E HN 0.822 nan 8.360 nan 0.000 0.415 122 G N 0.648 109.464 108.800 0.027 0.000 2.659 122 G HA2 0.629 4.591 3.960 0.003 0.000 0.296 122 G HA3 0.629 4.591 3.960 0.003 0.000 0.296 122 G C -0.992 173.874 174.900 -0.056 0.000 1.369 122 G CA -0.659 44.438 45.100 -0.005 0.000 0.937 122 G HN 0.368 nan 8.290 nan 0.000 0.485 123 T N -1.303 113.061 114.554 -0.316 0.000 2.921 123 T HA 0.774 5.126 4.350 0.003 0.000 0.297 123 T C -1.204 173.134 174.700 -0.604 0.000 1.013 123 T CA -0.691 61.268 62.100 -0.236 0.000 0.990 123 T CB 1.297 70.080 68.868 -0.143 0.000 1.023 123 T HN 0.331 nan 8.240 nan 0.000 0.447 124 F N 2.151 122.055 119.950 -0.076 0.000 2.588 124 F HA 0.641 5.170 4.527 0.003 0.000 0.310 124 F C -2.300 173.468 175.800 -0.052 0.000 1.082 124 F CA -2.252 55.693 58.000 -0.091 0.000 0.929 124 F CB 2.163 41.056 39.000 -0.179 0.000 1.254 124 F HN 0.412 nan 8.300 nan 0.000 0.455 125 P HA 0.102 nan 4.420 nan 0.000 0.272 125 P C -0.119 177.228 177.300 0.078 0.000 1.230 125 P CA -0.109 63.041 63.100 0.084 0.000 0.788 125 P CB 1.059 32.803 31.700 0.075 0.000 0.949 126 D N 0.327 120.755 120.400 0.047 0.000 2.221 126 D HA -0.126 4.516 4.640 0.003 0.000 0.204 126 D C 1.713 178.016 176.300 0.004 0.000 0.982 126 D CA 1.664 55.678 54.000 0.023 0.000 0.857 126 D CB -0.331 40.478 40.800 0.016 0.000 0.934 126 D HN 0.438 nan 8.370 nan 0.000 0.475 127 S N -0.531 115.178 115.700 0.014 0.000 2.561 127 S HA -0.014 4.458 4.470 0.003 0.000 0.225 127 S C 1.120 175.710 174.600 -0.017 0.000 0.977 127 S CA -0.227 57.974 58.200 0.002 0.000 0.926 127 S CB 0.002 63.214 63.200 0.020 0.000 0.769 127 S HN 0.066 nan 8.310 nan 0.000 0.533 128 S N 3.547 119.242 115.700 -0.010 0.000 2.552 128 S HA 0.156 4.628 4.470 0.003 0.000 0.289 128 S C -1.095 173.386 174.600 -0.199 0.000 1.304 128 S CA -1.110 57.050 58.200 -0.066 0.000 1.063 128 S CB 0.807 64.012 63.200 0.009 0.000 0.848 128 S HN 0.235 nan 8.310 nan 0.000 0.499 129 P HA -0.043 nan 4.420 nan 0.000 0.226 129 P C 1.391 178.475 177.300 -0.360 0.000 1.153 129 P CA 0.532 63.444 63.100 -0.313 0.000 0.777 129 P CB 0.026 31.506 31.700 -0.366 0.000 0.794 130 I N 0.519 120.794 120.570 -0.492 0.000 2.277 130 I HA -0.104 4.068 4.170 0.003 0.000 0.243 130 I C 2.525 178.327 176.117 -0.526 0.000 1.094 130 I CA 1.264 62.192 61.300 -0.620 0.000 1.393 130 I CB -1.727 35.573 38.000 -1.167 0.000 1.078 130 I HN -0.065 nan 8.210 nan 0.000 0.417 131 A N 0.162 122.685 122.820 -0.494 0.000 1.933 131 A HA -0.208 4.114 4.320 0.003 0.000 0.218 131 A C 2.077 179.560 177.584 -0.169 0.000 1.175 131 A CA 1.289 53.160 52.037 -0.277 0.000 0.628 131 A CB -0.595 18.325 19.000 -0.133 0.000 0.814 131 A HN 0.537 nan 8.150 nan 0.000 0.444 132 Q N -1.170 118.526 119.800 -0.173 0.000 2.403 132 Q HA 0.004 4.346 4.340 0.003 0.000 0.203 132 Q C -0.048 175.863 176.000 -0.147 0.000 0.932 132 Q CA 0.093 55.815 55.803 -0.135 0.000 0.945 132 Q CB 0.079 28.747 28.738 -0.116 0.000 1.045 132 Q HN 0.653 nan 8.270 nan 0.000 0.511 133 N N 1.859 120.453 118.700 -0.177 0.000 2.714 133 N HA -0.186 4.556 4.740 0.003 0.000 0.253 133 N C -0.533 174.884 175.510 -0.155 0.000 1.024 133 N CA 1.179 54.124 53.050 -0.175 0.000 0.726 133 N CB -0.796 37.583 38.487 -0.180 0.000 0.908 133 N HN 0.540 nan 8.380 nan 0.000 0.542 134 K N -1.779 118.521 120.400 -0.167 0.000 2.706 134 K HA 0.185 4.507 4.320 0.003 0.000 0.203 134 K C -0.008 176.501 176.600 -0.151 0.000 1.102 134 K CA -0.240 55.963 56.287 -0.141 0.000 1.058 134 K CB 0.033 32.461 32.500 -0.120 0.000 0.779 134 K HN 0.272 nan 8.250 nan 0.000 0.483 135 T N -1.031 113.413 114.554 -0.184 0.000 2.918 135 T HA 0.434 4.786 4.350 0.003 0.000 0.283 135 T C 0.513 175.119 174.700 -0.158 0.000 1.001 135 T CA -0.853 61.129 62.100 -0.197 0.000 1.041 135 T CB 1.091 69.788 68.868 -0.285 0.000 1.028 135 T HN 0.232 nan 8.240 nan 0.000 0.511 136 L N 1.479 122.619 121.223 -0.139 0.000 3.209 136 L HA 0.555 4.897 4.340 0.003 0.000 0.279 136 L C 1.027 177.847 176.870 -0.084 0.000 1.301 136 L CA -0.521 54.263 54.840 -0.093 0.000 1.004 136 L CB -0.414 41.607 42.059 -0.063 0.000 1.402 136 L HN 1.270 nan 8.230 nan 0.000 0.577 137 G N -0.845 107.865 108.800 -0.150 0.000 2.662 137 G HA2 -0.188 3.774 3.960 0.003 0.000 0.686 137 G HA3 -0.188 3.774 3.960 0.003 0.000 0.686 137 G C -1.237 173.572 174.900 -0.151 0.000 1.271 137 G CA -1.003 44.026 45.100 -0.118 0.000 0.816 137 G HN 0.150 nan 8.290 nan 0.000 0.608 138 W N 0.916 122.281 121.300 0.108 0.000 2.316 138 W HA 0.572 5.234 4.660 0.003 0.000 0.321 138 W C 1.032 177.603 176.519 0.087 0.000 1.203 138 W CA -0.555 56.858 57.345 0.112 0.000 1.214 138 W CB 0.813 30.353 29.460 0.133 0.000 1.169 138 W HN 0.663 nan 8.180 nan 0.000 0.561 139 E N 2.519 122.922 120.200 0.338 0.000 2.371 139 E HA 0.139 4.491 4.350 0.003 0.000 0.257 139 E C -2.018 174.699 176.600 0.196 0.000 1.134 139 E CA -1.647 54.878 56.400 0.207 0.000 0.919 139 E CB -0.024 29.774 29.700 0.164 0.000 1.025 139 E HN -0.020 nan 8.360 nan 0.000 0.438 140 P HA -0.036 nan 4.420 nan 0.000 0.269 140 P C -0.907 176.453 177.300 0.101 0.000 1.209 140 P CA 0.255 63.424 63.100 0.115 0.000 0.776 140 P CB 0.740 32.483 31.700 0.072 0.000 0.876 141 S N 0.481 116.247 115.700 0.111 0.000 2.667 141 S HA 0.745 5.217 4.470 0.003 0.000 0.292 141 S C -0.929 173.748 174.600 0.129 0.000 1.126 141 S CA -0.610 57.638 58.200 0.080 0.000 0.881 141 S CB 1.379 64.571 63.200 -0.014 0.000 1.132 141 S HN 0.228 nan 8.310 nan 0.000 0.492 142 T N 1.360 115.966 114.554 0.087 0.000 2.847 142 T HA 0.457 4.809 4.350 0.003 0.000 0.291 142 T C -1.102 173.662 174.700 0.107 0.000 0.998 142 T CA -0.439 61.722 62.100 0.101 0.000 0.967 142 T CB 1.238 70.104 68.868 -0.002 0.000 0.954 142 T HN 0.718 nan 8.240 nan 0.000 0.441 143 E N 2.613 122.924 120.200 0.186 0.000 2.174 143 E HA 0.360 4.712 4.350 0.003 0.000 0.282 143 E C -0.388 176.303 176.600 0.153 0.000 0.992 143 E CA -0.903 55.596 56.400 0.164 0.000 0.803 143 E CB 0.687 30.553 29.700 0.276 0.000 1.090 143 E HN 0.259 nan 8.360 nan 0.000 0.396 144 K N 4.911 125.397 120.400 0.143 0.000 2.297 144 K HA 0.167 4.489 4.320 0.003 0.000 0.286 144 K C -0.857 175.744 176.600 0.002 0.000 1.053 144 K CA -0.125 56.254 56.287 0.153 0.000 0.940 144 K CB 0.556 33.151 32.500 0.159 0.000 1.019 144 K HN 0.418 nan 8.250 nan 0.000 0.475 145 M N 4.118 123.613 119.600 -0.175 0.000 2.227 145 M HA 0.314 4.796 4.480 0.003 0.000 0.335 145 M C -0.397 175.743 176.300 -0.267 0.000 1.053 145 M CA -0.543 54.585 55.300 -0.287 0.000 0.973 145 M CB 0.825 33.007 32.600 -0.698 0.000 1.623 145 M HN 0.856 nan 8.290 nan 0.000 0.434 146 T N -0.131 114.338 114.554 -0.142 0.000 2.887 146 T HA 0.847 5.199 4.350 0.003 0.000 0.292 146 T C -0.556 174.090 174.700 -0.090 0.000 1.087 146 T CA -0.827 61.212 62.100 -0.101 0.000 1.009 146 T CB 1.893 70.727 68.868 -0.057 0.000 1.203 146 T HN 0.342 nan 8.240 nan 0.000 0.518 147 V N 1.314 121.188 119.914 -0.066 0.000 2.483 147 V HA 0.834 4.956 4.120 0.003 0.000 0.295 147 V C -0.147 175.925 176.094 -0.036 0.000 1.035 147 V CA -0.789 61.472 62.300 -0.065 0.000 0.896 147 V CB 1.431 33.234 31.823 -0.034 0.000 0.986 147 V HN 1.021 nan 8.190 nan 0.000 0.447 148 R N 3.213 123.694 120.500 -0.031 0.000 2.518 148 R HA 0.398 4.740 4.340 0.003 0.000 0.296 148 R C -0.681 175.620 176.300 0.001 0.000 1.080 148 R CA -0.241 55.851 56.100 -0.013 0.000 0.922 148 R CB 0.498 30.790 30.300 -0.014 0.000 1.184 148 R HN 0.724 nan 8.270 nan 0.000 0.445 149 D N 4.068 124.472 120.400 0.007 0.000 2.686 149 D HA -0.191 4.451 4.640 0.003 0.000 0.235 149 D C 0.620 176.942 176.300 0.036 0.000 1.160 149 D CA 2.171 56.181 54.000 0.017 0.000 0.645 149 D CB -0.964 39.844 40.800 0.013 0.000 1.039 149 D HN 1.126 nan 8.370 nan 0.000 0.423 150 G N -1.491 107.339 108.800 0.050 0.000 2.179 150 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 150 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 150 G C 0.394 175.400 174.900 0.176 0.000 0.977 150 G CA 0.587 45.749 45.100 0.103 0.000 0.641 150 G HN 0.579 nan 8.290 nan 0.000 0.533 151 S N 0.383 116.123 115.700 0.067 0.000 2.607 151 S HA 0.848 5.319 4.470 0.003 0.000 0.303 151 S C 0.175 174.636 174.600 -0.232 0.000 1.086 151 S CA -0.756 57.435 58.200 -0.014 0.000 0.995 151 S CB 1.308 64.528 63.200 0.034 0.000 1.084 151 S HN 0.256 nan 8.310 nan 0.000 0.507 152 M N 2.548 121.889 119.600 -0.432 0.000 2.318 152 M HA 0.473 4.955 4.480 0.003 0.000 0.347 152 M C -0.358 175.977 176.300 0.059 0.000 1.175 152 M CA -0.392 54.718 55.300 -0.315 0.000 1.075 152 M CB 0.836 33.139 32.600 -0.495 0.000 1.614 152 M HN 0.364 nan 8.290 nan 0.000 0.456 153 K N 1.285 121.714 120.400 0.049 0.000 2.270 153 K HA 0.742 5.064 4.320 0.003 0.000 0.255 153 K C -0.216 176.464 176.600 0.133 0.000 0.936 153 K CA -0.442 55.897 56.287 0.087 0.000 0.809 153 K CB 2.269 34.776 32.500 0.013 0.000 1.131 153 K HN 0.907 nan 8.250 nan 0.000 0.427 154 G N 2.016 110.931 108.800 0.193 0.000 2.590 154 G HA2 0.443 4.405 3.960 0.003 0.000 0.310 154 G HA3 0.443 4.405 3.960 0.003 0.000 0.310 154 G C -1.142 173.810 174.900 0.086 0.000 1.347 154 G CA -0.462 44.750 45.100 0.188 0.000 0.963 154 G HN 0.408 nan 8.290 nan 0.000 0.494 155 D N 1.530 121.971 120.400 0.068 0.000 2.492 155 D HA 0.337 4.979 4.640 0.003 0.000 0.248 155 D C -1.305 175.022 176.300 0.045 0.000 1.101 155 D CA -0.193 53.836 54.000 0.048 0.000 0.840 155 D CB 2.888 43.711 40.800 0.038 0.000 1.209 155 D HN 0.300 nan 8.370 nan 0.000 0.524 156 D N 0.903 121.304 120.400 0.001 0.000 2.787 156 D HA 0.420 5.062 4.640 0.003 0.000 0.246 156 D C -1.077 175.079 176.300 -0.239 0.000 1.150 156 D CA -0.634 53.294 54.000 -0.120 0.000 0.864 156 D CB 2.153 42.818 40.800 -0.226 0.000 1.481 156 D HN 0.297 nan 8.370 nan 0.000 0.509 157 A N 2.719 125.434 122.820 -0.176 0.000 2.621 157 A HA 0.637 4.959 4.320 0.003 0.000 0.329 157 A C 0.202 177.588 177.584 -0.329 0.000 1.458 157 A CA -0.426 51.464 52.037 -0.246 0.000 1.052 157 A CB -0.068 18.917 19.000 -0.025 0.000 1.142 157 A HN 0.524 nan 8.150 nan 0.000 0.523 158 A N 1.975 124.390 122.820 -0.675 0.000 2.316 158 A HA 0.715 5.037 4.320 0.003 0.000 0.284 158 A C -0.912 176.503 177.584 -0.283 0.000 1.115 158 A CA -0.135 51.554 52.037 -0.579 0.000 0.812 158 A CB 0.310 18.415 19.000 -1.491 0.000 1.064 158 A HN 0.716 nan 8.150 nan 0.000 0.489 159 Y N 0.330 120.733 120.300 0.172 0.000 2.406 159 Y HA 0.491 5.043 4.550 0.003 0.000 0.340 159 Y C -0.325 175.721 175.900 0.244 0.000 0.975 159 Y CA -0.322 57.888 58.100 0.183 0.000 1.056 159 Y CB 2.059 40.553 38.460 0.056 0.000 1.210 159 Y HN 0.571 nan 8.280 nan 0.000 0.448 160 L N 3.946 125.292 121.223 0.206 0.000 2.325 160 L HA 0.480 4.822 4.340 0.003 0.000 0.279 160 L C -0.352 176.547 176.870 0.048 0.000 1.054 160 L CA -0.749 54.055 54.840 -0.060 0.000 0.804 160 L CB 1.007 42.930 42.059 -0.226 0.000 1.200 160 L HN 0.471 nan 8.230 nan 0.000 0.436 161 K N 3.489 123.880 120.400 -0.014 0.000 2.205 161 K HA 0.596 4.918 4.320 0.003 0.000 0.279 161 K C -0.914 175.668 176.600 -0.030 0.000 1.027 161 K CA -0.318 55.972 56.287 0.005 0.000 0.932 161 K CB 1.019 33.519 32.500 -0.001 0.000 1.032 161 K HN 0.394 nan 8.250 nan 0.000 0.466 162 L N 1.696 122.914 121.223 -0.009 0.000 2.303 162 L HA 0.429 4.771 4.340 0.003 0.000 0.266 162 L C -0.240 176.614 176.870 -0.027 0.000 1.011 162 L CA -1.544 53.278 54.840 -0.029 0.000 0.818 162 L CB 1.762 43.818 42.059 -0.005 0.000 1.326 162 L HN 0.258 nan 8.230 nan 0.000 0.435 163 V N 1.311 121.202 119.914 -0.038 0.000 2.599 163 V HA 0.257 4.379 4.120 0.003 0.000 0.300 163 V C 1.072 177.155 176.094 -0.019 0.000 1.034 163 V CA 1.549 63.830 62.300 -0.031 0.000 1.115 163 V CB 0.438 32.238 31.823 -0.039 0.000 0.934 163 V HN 1.107 nan 8.190 nan 0.000 0.485 164 G N 3.270 112.061 108.800 -0.015 0.000 2.195 164 G HA2 0.064 4.026 3.960 0.003 0.000 0.224 164 G HA3 0.064 4.026 3.960 0.003 0.000 0.224 164 G C 1.052 175.950 174.900 -0.004 0.000 0.990 164 G CA 0.250 45.344 45.100 -0.009 0.000 0.639 164 G HN 2.159 nan 8.290 nan 0.000 0.514 165 G N -1.070 107.727 108.800 -0.004 0.000 2.195 165 G HA2 0.195 4.157 3.960 0.003 0.000 0.246 165 G HA3 0.195 4.157 3.960 0.003 0.000 0.246 165 G C 1.552 176.455 174.900 0.006 0.000 0.984 165 G CA 1.053 46.151 45.100 -0.002 0.000 0.633 165 G HN 2.067 nan 8.290 nan 0.000 0.525 166 G N 0.108 108.917 108.800 0.015 0.000 2.553 166 G HA2 0.610 4.572 3.960 0.003 0.000 0.278 166 G HA3 0.610 4.572 3.960 0.003 0.000 0.278 166 G C -0.039 174.896 174.900 0.059 0.000 1.349 166 G CA 0.317 45.437 45.100 0.033 0.000 1.037 166 G HN 1.392 nan 8.290 nan 0.000 0.508 167 N N -2.907 115.856 118.700 0.106 0.000 2.647 167 N HA 0.418 5.160 4.740 0.003 0.000 0.266 167 N C -1.496 174.191 175.510 0.294 0.000 1.373 167 N CA -0.937 52.229 53.050 0.193 0.000 0.807 167 N CB 1.847 40.449 38.487 0.191 0.000 1.513 167 N HN 0.560 nan 8.380 nan 0.000 0.505 168 H N -0.323 118.865 119.070 0.197 0.000 2.840 168 H HA 0.298 4.856 4.556 0.003 0.000 0.340 168 H C -1.272 174.035 175.328 -0.035 0.000 1.004 168 H CA -0.652 55.463 56.048 0.111 0.000 1.288 168 H CB 1.379 31.190 29.762 0.082 0.000 1.607 168 H HN 0.723 nan 8.280 nan 0.000 0.522 169 K N 3.716 123.841 120.400 -0.458 0.000 2.218 169 K HA 0.325 4.647 4.320 0.003 0.000 0.276 169 K C -1.161 175.073 176.600 -0.610 0.000 1.022 169 K CA -0.354 55.370 56.287 -0.939 0.000 0.946 169 K CB 0.604 32.535 32.500 -0.948 0.000 1.000 169 K HN 0.466 nan 8.250 nan 0.000 0.468 170 C N 5.821 124.745 119.300 -0.627 0.000 2.516 170 C HA 0.435 4.897 4.460 0.003 0.000 0.338 170 C C -1.425 173.223 174.990 -0.570 0.000 1.132 170 C CA -0.791 57.917 59.018 -0.515 0.000 1.310 170 C CB -0.346 27.203 27.740 -0.319 0.000 1.898 170 C HN 0.851 nan 8.230 nan 0.000 0.452 171 Y N 5.045 125.176 120.300 -0.282 0.000 2.335 171 Y HA 0.528 5.080 4.550 0.003 0.000 0.331 171 Y C 0.296 176.151 175.900 -0.074 0.000 1.094 171 Y CA 0.085 58.052 58.100 -0.223 0.000 1.253 171 Y CB 0.352 38.729 38.460 -0.138 0.000 1.203 171 Y HN 0.510 nan 8.280 nan 0.000 0.508 172 F N 1.403 121.249 119.950 -0.173 0.000 2.415 172 F HA 0.400 4.929 4.527 0.003 0.000 0.348 172 F C 0.185 175.843 175.800 -0.238 0.000 1.119 172 F CA -1.613 56.169 58.000 -0.364 0.000 1.069 172 F CB 1.364 40.085 39.000 -0.466 0.000 1.124 172 F HN 0.248 nan 8.300 nan 0.000 0.472 173 T N 2.565 117.071 114.554 -0.079 0.000 2.833 173 T HA 0.526 4.877 4.350 0.003 0.000 0.297 173 T C -0.242 174.361 174.700 -0.162 0.000 1.015 173 T CA -0.522 61.528 62.100 -0.084 0.000 0.963 173 T CB 1.077 69.902 68.868 -0.071 0.000 0.955 173 T HN 0.458 nan 8.240 nan 0.000 0.449 174 T N 2.593 117.040 114.554 -0.178 0.000 2.876 174 T HA 0.614 4.966 4.350 0.003 0.000 0.289 174 T C -0.247 174.264 174.700 -0.314 0.000 1.014 174 T CA -0.713 61.182 62.100 -0.341 0.000 0.986 174 T CB 1.754 70.240 68.868 -0.637 0.000 1.021 174 T HN 0.405 nan 8.240 nan 0.000 0.458 175 T N 2.842 117.214 114.554 -0.303 0.000 2.792 175 T HA 0.544 4.896 4.350 0.003 0.000 0.280 175 T C -1.275 173.341 174.700 -0.140 0.000 0.990 175 T CA -0.515 61.503 62.100 -0.136 0.000 0.960 175 T CB 0.363 69.212 68.868 -0.031 0.000 0.939 175 T HN 0.456 nan 8.240 nan 0.000 0.439 176 Y N 1.238 121.654 120.300 0.194 0.000 2.328 176 Y HA 0.550 5.102 4.550 0.004 0.000 0.336 176 Y C 0.593 176.663 175.900 0.283 0.000 0.960 176 Y CA -0.935 57.397 58.100 0.387 0.000 1.134 176 Y CB 1.832 40.597 38.460 0.509 0.000 1.166 176 Y HN 0.478 nan 8.280 nan 0.000 0.464 177 T N 2.637 117.508 114.554 0.528 0.000 2.937 177 T HA 0.644 4.996 4.350 0.003 0.000 0.297 177 T C -0.086 174.855 174.700 0.402 0.000 0.991 177 T CA -0.812 61.525 62.100 0.395 0.000 0.990 177 T CB 1.108 70.112 68.868 0.226 0.000 0.991 177 T HN 0.792 nan 8.240 nan 0.000 0.440 178 A N 2.641 125.668 122.820 0.344 0.000 2.448 178 A HA 0.328 4.650 4.320 0.003 0.000 0.239 178 A C 1.115 178.737 177.584 0.064 0.000 1.080 178 A CA -0.122 51.981 52.037 0.109 0.000 0.779 178 A CB 0.286 19.190 19.000 -0.160 0.000 1.026 178 A HN 0.893 nan 8.150 nan 0.000 0.499 179 K N -0.085 120.314 120.400 -0.002 0.000 2.404 179 K HA 0.103 4.425 4.320 0.003 0.000 0.194 179 K C -0.094 176.483 176.600 -0.039 0.000 1.023 179 K CA 0.616 56.895 56.287 -0.012 0.000 1.094 179 K CB 0.217 32.704 32.500 -0.022 0.000 0.841 179 K HN 0.518 nan 8.250 nan 0.000 0.523 180 K N 1.404 121.760 120.400 -0.072 0.000 2.468 180 K HA 0.188 4.510 4.320 0.003 0.000 0.252 180 K C -1.048 175.493 176.600 -0.097 0.000 0.932 180 K CA -0.705 55.536 56.287 -0.077 0.000 0.794 180 K CB 2.474 34.920 32.500 -0.091 0.000 1.241 180 K HN -0.162 nan 8.250 nan 0.000 0.428 181 K N 3.442 123.799 120.400 -0.072 0.000 2.504 181 K HA -0.029 4.293 4.320 0.003 0.000 0.278 181 K C -0.159 176.363 176.600 -0.130 0.000 1.025 181 K CA 0.018 56.259 56.287 -0.076 0.000 1.093 181 K CB 0.339 32.810 32.500 -0.048 0.000 0.873 181 K HN 0.357 nan 8.250 nan 0.000 0.483 182 I N 8.566 129.028 120.570 -0.181 0.000 2.352 182 I HA 0.063 4.235 4.170 0.003 0.000 0.290 182 I C -1.044 174.981 176.117 -0.154 0.000 1.036 182 I CA -2.420 58.719 61.300 -0.269 0.000 1.336 182 I CB 0.846 38.523 38.000 -0.540 0.000 1.407 182 I HN 0.693 nan 8.210 nan 0.000 0.497 183 P HA -0.053 nan 4.420 nan 0.000 0.222 183 P C -0.090 177.169 177.300 -0.069 0.000 1.153 183 P CA 0.853 63.904 63.100 -0.082 0.000 0.798 183 P CB 0.366 32.024 31.700 -0.069 0.000 0.796 184 N N 0.196 118.843 118.700 -0.088 0.000 2.776 184 N HA 0.310 5.052 4.740 0.003 0.000 0.245 184 N C -0.563 174.912 175.510 -0.058 0.000 1.121 184 N CA -0.435 52.576 53.050 -0.064 0.000 0.852 184 N CB 0.864 39.311 38.487 -0.066 0.000 1.142 184 N HN -0.026 nan 8.380 nan 0.000 0.514 185 L N 2.549 123.759 121.223 -0.021 0.000 2.397 185 L HA 0.410 4.752 4.340 0.003 0.000 0.271 185 L C -1.571 175.308 176.870 0.016 0.000 1.148 185 L CA -1.493 53.362 54.840 0.025 0.000 0.825 185 L CB 0.277 42.362 42.059 0.042 0.000 1.117 185 L HN 0.252 nan 8.230 nan 0.000 0.456 186 P HA 0.132 nan 4.420 nan 0.000 0.278 186 P C -1.364 175.974 177.300 0.064 0.000 1.266 186 P CA -0.735 62.388 63.100 0.038 0.000 0.807 186 P CB 0.808 32.554 31.700 0.076 0.000 1.094 187 Q N 0.280 120.117 119.800 0.062 0.000 2.382 187 Q HA 0.195 4.537 4.340 0.003 0.000 0.229 187 Q C -0.288 175.784 176.000 0.121 0.000 1.006 187 Q CA -0.316 55.520 55.803 0.055 0.000 0.916 187 Q CB -0.326 28.427 28.738 0.025 0.000 1.235 187 Q HN 0.305 nan 8.270 nan 0.000 0.512 188 S N 1.924 117.638 115.700 0.024 0.000 2.563 188 S HA 0.164 4.636 4.470 0.003 0.000 0.284 188 S C 0.128 174.675 174.600 -0.089 0.000 1.331 188 S CA 0.000 58.165 58.200 -0.059 0.000 1.047 188 S CB -0.098 63.036 63.200 -0.110 0.000 0.859 188 S HN 0.851 nan 8.310 nan 0.000 0.514 189 H N -0.671 118.206 119.070 -0.322 0.000 2.917 189 H HA 0.559 5.117 4.556 0.004 0.000 0.269 189 H C -1.900 173.061 175.328 -0.612 0.000 1.488 189 H CA -0.943 54.781 56.048 -0.541 0.000 1.173 189 H CB 0.148 29.753 29.762 -0.263 0.000 1.868 189 H HN 0.459 nan 8.280 nan 0.000 0.600 190 F N -0.035 119.843 119.950 -0.120 0.000 2.561 190 F HA 0.655 5.183 4.527 0.002 0.000 0.321 190 F C 0.075 175.685 175.800 -0.316 0.000 1.065 190 F CA -1.076 56.744 58.000 -0.301 0.000 0.934 190 F CB 1.845 40.538 39.000 -0.511 0.000 1.215 190 F HN 0.323 nan 8.300 nan 0.000 0.471 191 I N 1.298 121.853 120.570 -0.026 0.000 2.447 191 I HA 0.467 4.639 4.170 0.003 0.000 0.287 191 I C 0.080 176.124 176.117 -0.122 0.000 1.023 191 I CA -0.685 60.529 61.300 -0.143 0.000 1.083 191 I CB 1.832 39.689 38.000 -0.238 0.000 1.245 191 I HN 0.725 nan 8.210 nan 0.000 0.434 192 G N 5.228 114.014 108.800 -0.024 0.000 2.353 192 G HA2 0.456 4.418 3.960 0.003 0.000 0.284 192 G HA3 0.456 4.418 3.960 0.003 0.000 0.284 192 G C -0.627 174.200 174.900 -0.122 0.000 1.172 192 G CA -0.162 44.965 45.100 0.046 0.000 0.854 192 G HN 0.602 nan 8.290 nan 0.000 0.485 193 H N 1.047 120.144 119.070 0.045 0.000 2.679 193 H HA 0.586 5.144 4.556 0.004 0.000 0.367 193 H C -0.622 174.733 175.328 0.044 0.000 1.162 193 H CA -0.740 55.331 56.048 0.037 0.000 1.181 193 H CB 2.910 32.688 29.762 0.027 0.000 1.693 193 H HN 0.533 nan 8.280 nan 0.000 0.538 194 R N 2.465 123.082 120.500 0.195 0.000 2.569 194 R HA 0.351 4.693 4.340 0.003 0.000 0.293 194 R C -1.817 174.568 176.300 0.141 0.000 1.186 194 R CA -0.386 55.799 56.100 0.142 0.000 0.956 194 R CB 1.174 31.527 30.300 0.089 0.000 1.196 194 R HN 0.644 nan 8.270 nan 0.000 0.444 195 I N 3.273 123.943 120.570 0.167 0.000 2.530 195 I HA 0.535 4.707 4.170 0.003 0.000 0.297 195 I C -0.989 175.239 176.117 0.186 0.000 1.011 195 I CA -0.389 61.010 61.300 0.165 0.000 1.107 195 I CB 1.999 40.111 38.000 0.187 0.000 1.285 195 I HN 0.823 nan 8.210 nan 0.000 0.436 196 S N 4.518 120.301 115.700 0.139 0.000 2.549 196 S HA 0.833 5.305 4.470 0.003 0.000 0.280 196 S C -0.865 173.807 174.600 0.119 0.000 1.109 196 S CA -0.497 57.779 58.200 0.125 0.000 0.905 196 S CB 1.770 65.012 63.200 0.070 0.000 1.081 196 S HN 0.753 nan 8.310 nan 0.000 0.477 197 S N 0.553 116.328 115.700 0.125 0.000 2.564 197 S HA 0.848 5.320 4.470 0.003 0.000 0.274 197 S C -1.355 173.252 174.600 0.010 0.000 1.124 197 S CA -0.792 57.466 58.200 0.098 0.000 0.869 197 S CB 1.383 64.767 63.200 0.305 0.000 1.105 197 S HN 1.126 nan 8.310 nan 0.000 0.472 198 V N 1.567 121.426 119.914 -0.093 0.000 2.623 198 V HA 0.563 4.685 4.120 0.003 0.000 0.304 198 V C -0.903 175.061 176.094 -0.217 0.000 1.054 198 V CA -0.654 61.576 62.300 -0.118 0.000 0.882 198 V CB 1.837 33.604 31.823 -0.094 0.000 1.002 198 V HN 0.880 nan 8.190 nan 0.000 0.424 199 V N 3.711 123.504 119.914 -0.201 0.000 2.398 199 V HA 0.543 4.665 4.120 0.003 0.000 0.286 199 V C -0.257 175.732 176.094 -0.174 0.000 1.026 199 V CA -0.498 61.653 62.300 -0.249 0.000 0.868 199 V CB 1.838 33.522 31.823 -0.232 0.000 0.982 199 V HN 0.873 nan 8.190 nan 0.000 0.443 200 N N 3.635 122.232 118.700 -0.172 0.000 2.664 200 N HA 0.534 5.276 4.740 0.003 0.000 0.257 200 N C 0.401 175.837 175.510 -0.123 0.000 1.108 200 N CA 0.888 53.862 53.050 -0.127 0.000 0.822 200 N CB 1.278 39.701 38.487 -0.107 0.000 1.199 200 N HN 0.943 nan 8.380 nan 0.000 0.529 201 G N 2.409 111.139 108.800 -0.117 0.000 2.595 201 G HA2 -0.368 3.594 3.960 0.003 0.000 0.297 201 G HA3 -0.368 3.594 3.960 0.003 0.000 0.297 201 G C 0.640 175.467 174.900 -0.123 0.000 1.181 201 G CA 0.916 45.953 45.100 -0.105 0.000 0.963 201 G HN 0.921 nan 8.290 nan 0.000 0.541 202 T N -1.112 113.378 114.554 -0.106 0.000 3.092 202 T HA 0.524 4.876 4.350 0.003 0.000 0.258 202 T C 0.584 175.204 174.700 -0.133 0.000 1.031 202 T CA 0.810 62.845 62.100 -0.108 0.000 0.925 202 T CB 0.316 69.147 68.868 -0.062 0.000 1.036 202 T HN 0.592 nan 8.240 nan 0.000 0.544 203 K N 1.415 121.726 120.400 -0.149 0.000 2.185 203 K HA 0.695 5.017 4.320 0.003 0.000 0.269 203 K C -0.930 175.522 176.600 -0.247 0.000 0.987 203 K CA -0.567 55.620 56.287 -0.166 0.000 0.865 203 K CB 1.677 34.103 32.500 -0.123 0.000 1.090 203 K HN 0.277 nan 8.250 nan 0.000 0.450 204 I N 0.960 121.339 120.570 -0.318 0.000 2.686 204 I HA 0.381 4.553 4.170 0.003 0.000 0.295 204 I C -0.003 175.879 176.117 -0.391 0.000 1.114 204 I CA -0.970 60.046 61.300 -0.473 0.000 1.038 204 I CB 2.410 39.898 38.000 -0.852 0.000 1.238 204 I HN 0.651 nan 8.210 nan 0.000 0.420 205 G N 4.116 112.718 108.800 -0.330 0.000 2.448 205 G HA2 0.750 4.712 3.960 0.003 0.000 0.324 205 G HA3 0.750 4.712 3.960 0.003 0.000 0.324 205 G C -1.312 173.481 174.900 -0.179 0.000 1.203 205 G CA -0.501 44.467 45.100 -0.219 0.000 0.954 205 G HN 0.346 nan 8.290 nan 0.000 0.480 206 V N 1.942 121.778 119.914 -0.130 0.000 2.888 206 V HA 0.746 4.868 4.120 0.003 0.000 0.309 206 V C -0.116 175.919 176.094 -0.097 0.000 1.114 206 V CA -0.746 61.525 62.300 -0.049 0.000 0.940 206 V CB 1.791 33.617 31.823 0.004 0.000 1.021 206 V HN 1.061 nan 8.190 nan 0.000 0.426 207 M N 1.531 121.084 119.600 -0.079 0.000 2.433 207 M HA 0.822 5.304 4.480 0.003 0.000 0.290 207 M C -1.288 174.937 176.300 -0.124 0.000 1.173 207 M CA -0.458 54.753 55.300 -0.148 0.000 0.905 207 M CB 2.892 35.450 32.600 -0.069 0.000 1.692 207 M HN 0.664 nan 8.290 nan 0.000 0.462 208 E N 1.534 121.599 120.200 -0.224 0.000 2.292 208 E HA 0.390 4.742 4.350 0.003 0.000 0.272 208 E C -1.824 174.806 176.600 0.050 0.000 0.881 208 E CA -0.528 55.849 56.400 -0.037 0.000 0.754 208 E CB 2.240 31.967 29.700 0.045 0.000 1.201 208 E HN 0.847 nan 8.360 nan 0.000 0.425 209 D N 1.768 122.218 120.400 0.083 0.000 2.375 209 D HA 0.578 5.220 4.640 0.003 0.000 0.247 209 D C -1.294 175.047 176.300 0.067 0.000 1.061 209 D CA -0.289 53.757 54.000 0.076 0.000 0.834 209 D CB 1.896 42.725 40.800 0.050 0.000 1.247 209 D HN 0.460 nan 8.370 nan 0.000 0.489 210 A N 2.941 125.776 122.820 0.026 0.000 2.437 210 A HA 0.657 4.979 4.320 0.003 0.000 0.293 210 A C -1.054 176.472 177.584 -0.097 0.000 1.038 210 A CA -0.589 51.393 52.037 -0.093 0.000 0.708 210 A CB 0.942 19.868 19.000 -0.123 0.000 1.251 210 A HN 0.502 nan 8.150 nan 0.000 0.409 211 I N 2.034 122.530 120.570 -0.123 0.000 2.499 211 I HA 0.552 4.724 4.170 0.003 0.000 0.288 211 I C 0.510 176.565 176.117 -0.102 0.000 1.048 211 I CA -0.655 60.589 61.300 -0.093 0.000 1.062 211 I CB 2.093 40.074 38.000 -0.030 0.000 1.238 211 I HN 0.767 nan 8.210 nan 0.000 0.426 212 A N 5.217 127.856 122.820 -0.302 0.000 2.354 212 A HA 0.748 5.070 4.320 0.003 0.000 0.269 212 A C -0.559 176.962 177.584 -0.104 0.000 1.109 212 A CA 0.246 52.054 52.037 -0.382 0.000 0.800 212 A CB 0.069 18.353 19.000 -1.194 0.000 1.045 212 A HN 0.971 nan 8.150 nan 0.000 0.489 213 H N -2.058 117.005 119.070 -0.011 0.000 2.917 213 H HA 0.547 5.106 4.556 0.004 0.000 0.299 213 H C -1.348 174.095 175.328 0.191 0.000 1.418 213 H CA -0.906 55.187 56.048 0.075 0.000 1.138 213 H CB 0.656 30.478 29.762 0.100 0.000 1.830 213 H HN 0.317 nan 8.280 nan 0.000 0.514 214 L N 0.675 122.136 121.223 0.396 0.000 3.289 214 L HA 0.278 4.620 4.340 0.003 0.000 0.291 214 L C -0.689 176.503 176.870 0.538 0.000 1.279 214 L CA -0.375 54.677 54.840 0.353 0.000 1.025 214 L CB 0.203 42.348 42.059 0.143 0.000 1.413 214 L HN 0.509 nan 8.230 nan 0.000 0.593 215 Y N 3.228 123.884 120.300 0.594 0.000 2.480 215 Y HA 0.091 4.642 4.550 0.002 0.000 0.338 215 Y C -1.215 174.750 175.900 0.107 0.000 1.220 215 Y CA -0.832 57.379 58.100 0.186 0.000 1.430 215 Y CB 0.932 39.343 38.460 -0.081 0.000 1.311 215 Y HN 0.005 nan 8.280 nan 0.000 0.575 216 P HA 0.021 nan 4.420 nan 0.000 0.261 216 P C 0.313 177.050 177.300 -0.938 0.000 1.268 216 P CA 0.773 63.028 63.100 -1.408 0.000 0.833 216 P CB 0.183 30.972 31.700 -1.518 0.000 1.231 217 F N -0.118 119.783 119.950 -0.081 0.000 2.714 217 F HA 0.163 4.692 4.527 0.003 0.000 0.294 217 F C 1.053 176.863 175.800 0.017 0.000 1.120 217 F CA -0.306 57.678 58.000 -0.027 0.000 1.398 217 F CB -0.818 38.191 39.000 0.015 0.000 1.120 217 F HN -0.148 nan 8.300 nan 0.000 0.589 218 N N 0.000 118.801 118.700 0.168 0.000 1.763 218 N HA 0.000 4.742 4.740 0.003 0.000 0.220 218 N CA 0.000 53.139 53.050 0.148 0.000 0.885 218 N CB 0.000 38.553 38.487 0.110 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667