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 2nr6_1_D DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGAE LVKPGASVKL ScTASGFNIK DTYIHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGNTRY GPKFLGKATI TADTSSNTAY LHLNSLTSED TAVYFcARWV DATA SEQUENCE RQMDYWGQGT SVTVSSAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 I N -0.530 119.945 120.570 -0.157 0.000 2.396 2 I HA 0.552 4.722 4.170 0.000 0.000 0.292 2 I C -0.808 175.210 176.117 -0.165 0.000 0.999 2 I CA 0.209 61.393 61.300 -0.193 0.000 1.310 2 I CB 1.486 39.187 38.000 -0.498 0.000 1.404 2 I HN 0.554 nan 8.210 nan 0.000 0.496 3 Q N 5.207 125.006 119.800 -0.002 0.000 2.389 3 Q HA 0.713 5.053 4.340 0.000 0.000 0.277 3 Q C -1.690 174.370 176.000 0.100 0.000 1.082 3 Q CA -0.408 55.413 55.803 0.031 0.000 0.810 3 Q CB 2.568 31.319 28.738 0.021 0.000 1.374 3 Q HN 0.794 nan 8.270 nan 0.000 0.422 4 L N 2.372 123.651 121.223 0.093 0.000 2.401 4 L HA 0.452 4.792 4.340 0.000 0.000 0.263 4 L C -0.876 176.035 176.870 0.068 0.000 1.004 4 L CA -0.359 54.534 54.840 0.087 0.000 0.881 4 L CB 1.664 43.778 42.059 0.091 0.000 1.219 4 L HN 0.463 nan 8.230 nan 0.000 0.441 5 Q N 2.833 122.658 119.800 0.042 0.000 2.368 5 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 5 Q C -0.823 175.203 176.000 0.044 0.000 0.980 5 Q CA -0.305 55.524 55.803 0.044 0.000 0.887 5 Q CB 1.185 29.939 28.738 0.027 0.000 1.221 5 Q HN 0.468 nan 8.270 nan 0.000 0.458 6 Q N 0.879 120.723 119.800 0.072 0.000 2.221 6 Q HA 0.391 4.731 4.340 0.000 0.000 0.242 6 Q C -0.095 175.953 176.000 0.080 0.000 0.940 6 Q CA -0.638 55.223 55.803 0.097 0.000 0.896 6 Q CB 1.394 30.219 28.738 0.145 0.000 1.226 6 Q HN 0.751 nan 8.270 nan 0.000 0.463 7 S N -0.070 115.683 115.700 0.089 0.000 2.589 7 S HA 0.316 4.786 4.470 0.000 0.000 0.265 7 S C 0.594 175.222 174.600 0.047 0.000 1.342 7 S CA -0.514 57.722 58.200 0.061 0.000 1.005 7 S CB 0.457 63.695 63.200 0.063 0.000 0.909 7 S HN 0.714 nan 8.310 nan 0.000 0.555 8 G N -0.103 108.711 108.800 0.024 0.000 2.684 8 G HA2 0.477 4.437 3.960 0.000 0.000 0.255 8 G HA3 0.477 4.437 3.960 0.000 0.000 0.255 8 G C 0.247 175.146 174.900 -0.001 0.000 1.219 8 G CA -0.446 44.657 45.100 0.006 0.000 0.901 8 G HN 1.250 nan 8.290 nan 0.000 0.548 9 A N -0.124 122.685 122.820 -0.018 0.000 2.483 9 A HA 0.485 4.805 4.320 0.000 0.000 0.238 9 A C 0.311 177.873 177.584 -0.038 0.000 1.070 9 A CA 0.116 52.138 52.037 -0.025 0.000 0.770 9 A CB 0.274 19.248 19.000 -0.044 0.000 1.008 9 A HN 0.543 nan 8.150 nan 0.000 0.497 10 E N 1.139 121.320 120.200 -0.033 0.000 2.210 10 E HA 0.379 4.729 4.350 0.000 0.000 0.266 10 E C -1.409 175.166 176.600 -0.042 0.000 0.883 10 E CA -0.467 55.908 56.400 -0.042 0.000 0.761 10 E CB 2.193 31.864 29.700 -0.048 0.000 1.156 10 E HN 0.608 nan 8.360 nan 0.000 0.412 11 L N 3.155 124.349 121.223 -0.049 0.000 2.296 11 L HA 0.471 4.811 4.340 0.000 0.000 0.286 11 L C -1.097 175.767 176.870 -0.010 0.000 1.023 11 L CA -0.778 54.038 54.840 -0.040 0.000 0.812 11 L CB 1.177 43.190 42.059 -0.076 0.000 1.223 11 L HN 0.238 nan 8.230 nan 0.000 0.421 12 V N 3.985 123.907 119.914 0.013 0.000 2.735 12 V HA 0.419 4.539 4.120 0.000 0.000 0.310 12 V C -0.276 175.843 176.094 0.042 0.000 1.061 12 V CA -1.114 61.193 62.300 0.012 0.000 0.913 12 V CB 1.962 33.777 31.823 -0.014 0.000 1.005 12 V HN 0.668 nan 8.190 nan 0.000 0.428 13 K N 3.782 124.202 120.400 0.035 0.000 2.202 13 K HA 0.375 4.695 4.320 0.000 0.000 0.264 13 K C -2.460 174.157 176.600 0.028 0.000 1.010 13 K CA -1.459 54.853 56.287 0.043 0.000 0.940 13 K CB 0.725 33.246 32.500 0.035 0.000 0.983 13 K HN 0.453 nan 8.250 nan 0.000 0.475 14 P HA -0.016 nan 4.420 nan 0.000 0.271 14 P C 0.436 177.742 177.300 0.009 0.000 1.220 14 P CA 0.426 63.539 63.100 0.021 0.000 0.768 14 P CB 0.815 32.529 31.700 0.023 0.000 0.848 15 G N 1.398 110.199 108.800 0.002 0.000 2.194 15 G HA2 -0.126 3.835 3.960 0.000 0.000 0.236 15 G HA3 -0.126 3.835 3.960 0.000 0.000 0.236 15 G C 0.384 175.278 174.900 -0.011 0.000 0.987 15 G CA 0.151 45.248 45.100 -0.004 0.000 0.635 15 G HN 0.866 nan 8.290 nan 0.000 0.520 16 A N -0.328 122.482 122.820 -0.016 0.000 2.301 16 A HA 0.911 5.231 4.320 0.000 0.000 0.287 16 A C 0.629 178.178 177.584 -0.058 0.000 1.274 16 A CA 0.766 52.787 52.037 -0.027 0.000 0.865 16 A CB 0.855 19.843 19.000 -0.021 0.000 1.324 16 A HN 1.024 nan 8.150 nan 0.000 0.508 17 S N -2.317 113.334 115.700 -0.081 0.000 2.600 17 S HA 0.672 5.142 4.470 0.000 0.000 0.300 17 S C -1.273 173.199 174.600 -0.214 0.000 1.087 17 S CA -0.424 57.671 58.200 -0.175 0.000 0.965 17 S CB 1.702 64.816 63.200 -0.143 0.000 1.089 17 S HN 1.046 nan 8.310 nan 0.000 0.496 18 V N 2.014 121.713 119.914 -0.359 0.000 2.888 18 V HA 0.603 4.723 4.120 0.000 0.000 0.309 18 V C -1.418 174.444 176.094 -0.386 0.000 1.114 18 V CA -0.662 61.462 62.300 -0.293 0.000 0.940 18 V CB 2.142 33.826 31.823 -0.231 0.000 1.021 18 V HN 0.808 nan 8.190 nan 0.000 0.426 19 K N 5.844 126.119 120.400 -0.209 0.000 2.450 19 K HA 0.662 4.983 4.320 0.000 0.000 0.257 19 K C -1.560 174.998 176.600 -0.069 0.000 0.953 19 K CA -0.588 55.628 56.287 -0.119 0.000 0.844 19 K CB 1.317 33.832 32.500 0.025 0.000 1.103 19 K HN 0.652 nan 8.250 nan 0.000 0.429 20 L N 2.869 124.011 121.223 -0.135 0.000 2.322 20 L HA 0.449 4.790 4.340 0.000 0.000 0.279 20 L C 0.144 177.057 176.870 0.072 0.000 1.036 20 L CA -0.793 53.997 54.840 -0.083 0.000 0.807 20 L CB 1.775 43.685 42.059 -0.250 0.000 1.226 20 L HN 0.674 nan 8.230 nan 0.000 0.433 21 S N 1.013 116.799 115.700 0.143 0.000 2.568 21 S HA 0.661 5.131 4.470 0.000 0.000 0.302 21 S C -0.795 173.878 174.600 0.121 0.000 1.082 21 S CA -0.763 57.470 58.200 0.055 0.000 1.009 21 S CB 2.016 65.213 63.200 -0.006 0.000 1.069 21 S HN 0.759 nan 8.310 nan 0.000 0.500 22 c N 3.411 122.016 118.600 0.010 0.000 2.679 22 c HA 0.733 5.304 4.570 0.000 0.000 0.354 22 c C -0.105 173.929 174.090 -0.094 0.000 1.067 22 c CA 0.160 56.494 56.329 0.010 0.000 1.317 22 c CB -0.201 42.303 42.510 -0.011 0.000 1.843 22 c HN 1.154 nan 8.230 nan 0.000 0.459 23 T N 3.331 117.838 114.554 -0.079 0.000 2.829 23 T HA 0.780 5.130 4.350 0.000 0.000 0.282 23 T C 0.060 174.709 174.700 -0.086 0.000 0.990 23 T CA -0.049 61.989 62.100 -0.102 0.000 1.028 23 T CB 1.609 70.427 68.868 -0.083 0.000 0.951 23 T HN 1.504 nan 8.240 nan 0.000 0.460 24 A N 2.772 125.499 122.820 -0.154 0.000 2.312 24 A HA 0.757 5.077 4.320 0.000 0.000 0.328 24 A C 0.102 177.546 177.584 -0.233 0.000 1.158 24 A CA -0.767 51.139 52.037 -0.219 0.000 0.821 24 A CB 1.080 19.739 19.000 -0.569 0.000 1.170 24 A HN 0.873 nan 8.150 nan 0.000 0.490 25 S N -0.544 115.071 115.700 -0.142 0.000 2.536 25 S HA 0.652 5.122 4.470 0.000 0.000 0.287 25 S C 0.664 175.248 174.600 -0.027 0.000 1.101 25 S CA 0.282 58.421 58.200 -0.101 0.000 0.950 25 S CB 1.670 64.844 63.200 -0.044 0.000 1.056 25 S HN 2.327 nan 8.310 nan 0.000 0.481 26 G N 1.525 110.302 108.800 -0.039 0.000 2.159 26 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 26 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 26 G C -0.165 174.817 174.900 0.137 0.000 0.977 26 G CA 0.824 45.942 45.100 0.029 0.000 0.652 26 G HN 1.370 nan 8.290 nan 0.000 0.531 27 F N -1.950 117.947 119.950 -0.088 0.000 2.741 27 F HA 0.679 5.206 4.527 0.000 0.000 0.311 27 F C -1.182 174.584 175.800 -0.057 0.000 1.149 27 F CA -1.644 56.312 58.000 -0.074 0.000 0.930 27 F CB 0.794 39.739 39.000 -0.092 0.000 1.312 27 F HN -0.022 nan 8.300 nan 0.000 0.450 28 N N 2.773 121.417 118.700 -0.093 0.000 2.422 28 N HA 0.305 5.045 4.740 0.000 0.000 0.266 28 N C 1.113 176.565 175.510 -0.096 0.000 1.007 28 N CA -0.314 52.625 53.050 -0.185 0.000 0.941 28 N CB 1.643 40.100 38.487 -0.051 0.000 1.115 28 N HN 0.934 nan 8.380 nan 0.000 0.492 29 I N 1.424 121.850 120.570 -0.241 0.000 2.567 29 I HA -0.144 4.026 4.170 0.000 0.000 0.257 29 I C 1.574 177.714 176.117 0.039 0.000 1.184 29 I CA 0.970 62.258 61.300 -0.020 0.000 1.451 29 I CB 0.049 38.003 38.000 -0.076 0.000 1.089 29 I HN 0.319 nan 8.210 nan 0.000 0.441 30 K N 1.222 121.616 120.400 -0.009 0.000 2.152 30 K HA -0.143 4.177 4.320 0.000 0.000 0.206 30 K C 0.735 177.323 176.600 -0.020 0.000 1.048 30 K CA 1.695 57.970 56.287 -0.020 0.000 0.933 30 K CB -0.224 32.261 32.500 -0.024 0.000 0.721 30 K HN 0.461 nan 8.250 nan 0.000 0.447 31 D N 0.421 120.842 120.400 0.035 0.000 2.344 31 D HA 0.027 4.667 4.640 0.000 0.000 0.242 31 D C -0.252 176.076 176.300 0.046 0.000 1.159 31 D CA 0.535 54.558 54.000 0.039 0.000 0.859 31 D CB 0.500 41.349 40.800 0.082 0.000 0.925 31 D HN -0.021 nan 8.370 nan 0.000 0.510 32 T N -0.507 114.057 114.554 0.018 0.000 2.889 32 T HA 0.276 4.626 4.350 0.000 0.000 0.315 32 T C -1.126 173.559 174.700 -0.025 0.000 1.291 32 T CA -0.604 61.541 62.100 0.076 0.000 1.028 32 T CB 1.436 70.451 68.868 0.244 0.000 1.235 32 T HN -0.158 nan 8.240 nan 0.000 0.491 33 Y N 1.796 122.221 120.300 0.209 0.000 2.326 33 Y HA 0.509 5.060 4.550 0.000 0.000 0.337 33 Y C 0.402 176.427 175.900 0.209 0.000 1.023 33 Y CA -1.056 57.147 58.100 0.171 0.000 1.143 33 Y CB 0.779 39.359 38.460 0.200 0.000 1.183 33 Y HN 0.329 nan 8.280 nan 0.000 0.485 34 I N 4.656 125.362 120.570 0.225 0.000 2.315 34 I HA 0.174 4.344 4.170 0.000 0.000 0.291 34 I C -0.291 175.833 176.117 0.012 0.000 1.006 34 I CA -0.629 60.739 61.300 0.114 0.000 1.265 34 I CB 0.380 38.402 38.000 0.037 0.000 1.387 34 I HN 0.638 nan 8.210 nan 0.000 0.475 35 H N 4.775 123.804 119.070 -0.068 0.000 2.479 35 H HA 0.398 4.954 4.556 0.000 0.000 0.335 35 H C -1.176 174.004 175.328 -0.248 0.000 1.142 35 H CA -0.073 55.964 56.048 -0.019 0.000 1.234 35 H CB 1.238 31.083 29.762 0.138 0.000 1.503 35 H HN 0.454 nan 8.280 nan 0.000 0.510 36 W N 2.345 123.635 121.300 -0.018 0.000 2.471 36 W HA 0.553 5.213 4.660 0.000 0.000 0.318 36 W C -1.064 175.423 176.519 -0.052 0.000 1.034 36 W CA -0.565 56.756 57.345 -0.040 0.000 1.224 36 W CB 1.399 30.803 29.460 -0.094 0.000 1.335 36 W HN 0.234 nan 8.180 nan 0.000 0.452 37 V N 3.813 123.941 119.914 0.358 0.000 2.555 37 V HA 0.410 4.530 4.120 0.000 0.000 0.302 37 V C -0.200 176.098 176.094 0.341 0.000 1.038 37 V CA -1.516 61.000 62.300 0.360 0.000 0.887 37 V CB 1.690 33.810 31.823 0.496 0.000 0.991 37 V HN 0.368 nan 8.190 nan 0.000 0.434 38 K N 3.350 123.854 120.400 0.173 0.000 2.159 38 K HA 0.540 4.860 4.320 0.000 0.000 0.266 38 K C -0.762 175.865 176.600 0.045 0.000 0.975 38 K CA -0.501 55.750 56.287 -0.060 0.000 0.865 38 K CB 1.238 33.708 32.500 -0.050 0.000 1.087 38 K HN 0.774 nan 8.250 nan 0.000 0.446 39 Q N 4.504 124.260 119.800 -0.073 0.000 2.337 39 Q HA 0.227 4.567 4.340 0.000 0.000 0.260 39 Q C -1.171 174.807 176.000 -0.036 0.000 0.982 39 Q CA -0.684 55.148 55.803 0.048 0.000 0.734 39 Q CB 1.287 30.164 28.738 0.231 0.000 1.272 39 Q HN 0.582 nan 8.270 nan 0.000 0.461 40 R N 3.481 123.985 120.500 0.006 0.000 2.641 40 R HA 0.139 4.479 4.340 0.000 0.000 0.269 40 R C -1.582 174.740 176.300 0.037 0.000 1.074 40 R CA -1.409 54.699 56.100 0.012 0.000 1.133 40 R CB 0.325 30.649 30.300 0.041 0.000 1.029 40 R HN 0.481 nan 8.270 nan 0.000 0.488 41 P HA -0.252 nan 4.420 nan 0.000 0.224 41 P C -0.407 176.930 177.300 0.062 0.000 1.153 41 P CA 1.732 64.867 63.100 0.059 0.000 0.947 41 P CB 0.222 31.966 31.700 0.074 0.000 0.790 42 E N -1.418 118.818 120.200 0.060 0.000 3.626 42 E HA 0.215 4.566 4.350 0.000 0.000 0.245 42 E C -0.165 176.468 176.600 0.054 0.000 1.236 42 E CA -0.249 56.185 56.400 0.057 0.000 1.072 42 E CB 0.366 30.099 29.700 0.055 0.000 1.309 42 E HN 0.138 nan 8.360 nan 0.000 0.400 43 Q N -0.770 119.065 119.800 0.058 0.000 2.893 43 Q HA 0.461 4.802 4.340 0.000 0.000 0.331 43 Q C 0.369 176.411 176.000 0.070 0.000 0.893 43 Q CA -0.865 54.974 55.803 0.060 0.000 0.783 43 Q CB 1.241 30.015 28.738 0.060 0.000 1.440 43 Q HN 0.395 nan 8.270 nan 0.000 0.508 44 G N 0.118 108.964 108.800 0.076 0.000 2.468 44 G HA2 0.423 4.383 3.960 0.000 0.000 0.264 44 G HA3 0.423 4.383 3.960 0.000 0.000 0.264 44 G C -0.450 174.523 174.900 0.120 0.000 1.460 44 G CA -0.396 44.756 45.100 0.087 0.000 1.060 44 G HN 0.295 nan 8.290 nan 0.000 0.543 45 L N -0.442 120.866 121.223 0.141 0.000 2.309 45 L HA 0.523 4.863 4.340 0.000 0.000 0.282 45 L C 0.031 177.039 176.870 0.230 0.000 1.036 45 L CA -0.304 54.657 54.840 0.201 0.000 0.806 45 L CB 1.800 43.988 42.059 0.214 0.000 1.220 45 L HN 0.536 nan 8.230 nan 0.000 0.429 46 E N 1.541 121.900 120.200 0.266 0.000 2.246 46 E HA 0.184 4.534 4.350 0.000 0.000 0.266 46 E C -1.742 175.060 176.600 0.337 0.000 0.880 46 E CA -0.777 55.813 56.400 0.316 0.000 0.762 46 E CB 1.499 31.404 29.700 0.342 0.000 1.180 46 E HN 0.454 nan 8.360 nan 0.000 0.416 47 W N 6.475 127.884 121.300 0.182 0.000 2.356 47 W HA 0.247 4.907 4.660 0.000 0.000 0.311 47 W C -0.091 176.428 176.519 -0.000 0.000 1.328 47 W CA -0.077 57.344 57.345 0.126 0.000 1.251 47 W CB 0.407 29.953 29.460 0.144 0.000 1.280 47 W HN 0.675 nan 8.180 nan 0.000 0.524 48 I N 4.457 124.616 120.570 -0.683 0.000 2.385 48 I HA 0.320 4.490 4.170 0.000 0.000 0.244 48 I C 1.498 177.006 176.117 -1.014 0.000 1.089 48 I CA 1.089 61.763 61.300 -1.044 0.000 1.410 48 I CB -0.501 37.031 38.000 -0.779 0.000 1.117 48 I HN 0.537 nan 8.210 nan 0.000 0.429 49 G N 0.285 108.244 108.800 -1.401 0.000 2.322 49 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 49 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 49 G C -1.627 172.835 174.900 -0.730 0.000 1.369 49 G CA -0.891 43.387 45.100 -1.371 0.000 0.821 49 G HN 0.256 nan 8.290 nan 0.000 0.536 50 R N -1.256 118.966 120.500 -0.463 0.000 2.836 50 R HA 0.889 5.229 4.340 0.000 0.000 0.269 50 R C -1.300 174.868 176.300 -0.219 0.000 1.010 50 R CA -0.986 54.911 56.100 -0.338 0.000 0.930 50 R CB 2.104 32.007 30.300 -0.662 0.000 1.218 50 R HN 0.798 nan 8.270 nan 0.000 0.473 51 I N 0.469 120.995 120.570 -0.073 0.000 2.730 51 I HA 0.341 4.511 4.170 0.000 0.000 0.298 51 I C -1.392 174.801 176.117 0.127 0.000 1.089 51 I CA -0.918 60.393 61.300 0.018 0.000 1.041 51 I CB 2.501 40.532 38.000 0.050 0.000 1.235 51 I HN 0.804 nan 8.210 nan 0.000 0.423 52 D N 7.855 128.327 120.400 0.120 0.000 2.485 52 D HA 0.370 5.010 4.640 0.000 0.000 0.229 52 D C -2.026 174.274 176.300 -0.001 0.000 1.101 52 D CA -2.390 51.637 54.000 0.044 0.000 0.906 52 D CB 1.548 42.404 40.800 0.094 0.000 1.019 52 D HN 0.179 nan 8.370 nan 0.000 0.516 53 P HA -0.069 nan 4.420 nan 0.000 0.223 53 P C 0.992 178.285 177.300 -0.011 0.000 1.144 53 P CA 0.736 63.840 63.100 0.006 0.000 0.783 53 P CB 0.290 31.995 31.700 0.009 0.000 0.771 54 A N 0.604 123.401 122.820 -0.039 0.000 1.969 54 A HA -0.174 4.147 4.320 0.000 0.000 0.218 54 A C 1.650 179.226 177.584 -0.013 0.000 1.169 54 A CA 2.042 54.058 52.037 -0.034 0.000 0.635 54 A CB -0.990 17.976 19.000 -0.058 0.000 0.810 54 A HN 0.379 nan 8.150 nan 0.000 0.445 55 N N -4.436 114.261 118.700 -0.004 0.000 2.082 55 N HA 0.304 5.044 4.740 0.000 0.000 0.228 55 N C 0.788 176.310 175.510 0.020 0.000 1.341 55 N CA 0.970 54.026 53.050 0.009 0.000 0.873 55 N CB 0.056 38.551 38.487 0.013 0.000 1.137 55 N HN 0.713 nan 8.380 nan 0.000 0.505 56 G N 0.032 108.846 108.800 0.024 0.000 2.159 56 G HA2 -0.310 3.651 3.960 0.000 0.000 0.256 56 G HA3 -0.310 3.651 3.960 0.000 0.000 0.256 56 G C -0.599 174.323 174.900 0.036 0.000 0.977 56 G CA -0.075 45.046 45.100 0.034 0.000 0.652 56 G HN 0.422 nan 8.290 nan 0.000 0.531 57 N N 1.582 120.305 118.700 0.039 0.000 2.483 57 N HA 0.471 5.212 4.740 0.000 0.000 0.264 57 N C 0.530 176.046 175.510 0.009 0.000 1.197 57 N CA 1.161 54.234 53.050 0.037 0.000 0.927 57 N CB 1.002 39.523 38.487 0.057 0.000 1.065 57 N HN 0.603 nan 8.380 nan 0.000 0.461 58 T N -0.495 114.039 114.554 -0.033 0.000 2.863 58 T HA 0.593 4.943 4.350 0.000 0.000 0.285 58 T C -0.187 174.371 174.700 -0.237 0.000 1.009 58 T CA -1.031 60.956 62.100 -0.188 0.000 0.989 58 T CB 2.018 70.753 68.868 -0.221 0.000 1.004 58 T HN 0.410 nan 8.240 nan 0.000 0.455 59 R N 1.667 121.943 120.500 -0.373 0.000 2.621 59 R HA 0.603 4.943 4.340 0.000 0.000 0.292 59 R C -1.749 174.289 176.300 -0.436 0.000 0.969 59 R CA -0.794 55.186 56.100 -0.199 0.000 0.887 59 R CB 1.381 31.701 30.300 0.034 0.000 1.180 59 R HN 0.753 nan 8.270 nan 0.000 0.450 60 Y N 0.289 120.615 120.300 0.043 0.000 2.499 60 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 60 Y C 0.807 176.778 175.900 0.119 0.000 0.987 60 Y CA -0.821 57.239 58.100 -0.066 0.000 1.044 60 Y CB 2.158 40.613 38.460 -0.008 0.000 1.245 60 Y HN 0.758 nan 8.280 nan 0.000 0.461 61 G N 2.705 111.665 108.800 0.266 0.000 2.378 61 G HA2 0.226 4.186 3.960 0.000 0.000 0.255 61 G HA3 0.226 4.186 3.960 0.000 0.000 0.255 61 G C -1.704 173.428 174.900 0.387 0.000 1.270 61 G CA -1.047 44.340 45.100 0.478 0.000 0.876 61 G HN 0.440 nan 8.290 nan 0.000 0.521 62 P HA -0.175 nan 4.420 nan 0.000 0.217 62 P C 1.405 178.753 177.300 0.080 0.000 1.151 62 P CA 1.289 64.486 63.100 0.160 0.000 0.849 62 P CB 0.275 32.049 31.700 0.123 0.000 0.787 63 K N -1.621 118.797 120.400 0.030 0.000 2.283 63 K HA -0.050 4.270 4.320 0.000 0.000 0.202 63 K C 1.393 177.762 176.600 -0.385 0.000 1.048 63 K CA 1.013 57.163 56.287 -0.228 0.000 0.948 63 K CB -0.384 31.873 32.500 -0.405 0.000 0.742 63 K HN 0.207 nan 8.250 nan 0.000 0.458 64 F N -0.322 119.643 119.950 0.024 0.000 2.678 64 F HA 0.190 4.717 4.527 0.000 0.000 0.305 64 F C 1.282 176.995 175.800 -0.145 0.000 1.090 64 F CA -0.399 57.581 58.000 -0.034 0.000 1.272 64 F CB -0.052 38.945 39.000 -0.006 0.000 1.060 64 F HN -0.143 nan 8.300 nan 0.000 0.576 65 L N 0.375 121.609 121.223 0.019 0.000 1.987 65 L HA -0.292 4.048 4.340 0.000 0.000 0.230 65 L C 2.637 179.373 176.870 -0.223 0.000 1.089 65 L CA 2.147 56.929 54.840 -0.096 0.000 0.802 65 L CB -1.036 41.014 42.059 -0.014 0.000 0.905 65 L HN 0.348 nan 8.230 nan 0.000 0.441 66 G N -1.790 106.932 108.800 -0.129 0.000 2.551 66 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 66 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 66 G C 1.596 176.428 174.900 -0.112 0.000 1.137 66 G CA 0.441 45.467 45.100 -0.123 0.000 0.798 66 G HN 0.282 nan 8.290 nan 0.000 0.536 67 K N 0.334 120.684 120.400 -0.082 0.000 2.103 67 K HA 0.264 4.584 4.320 0.000 0.000 0.204 67 K C 1.038 177.613 176.600 -0.041 0.000 1.052 67 K CA 0.808 57.075 56.287 -0.033 0.000 0.945 67 K CB -0.067 32.443 32.500 0.016 0.000 0.722 67 K HN 0.229 nan 8.250 nan 0.000 0.443 68 A N 0.593 123.352 122.820 -0.102 0.000 2.324 68 A HA 0.486 4.806 4.320 0.000 0.000 0.330 68 A C -1.021 176.398 177.584 -0.275 0.000 1.165 68 A CA -0.557 51.397 52.037 -0.138 0.000 0.813 68 A CB 1.610 20.571 19.000 -0.065 0.000 1.197 68 A HN 0.178 nan 8.150 nan 0.000 0.484 69 T N 2.911 117.424 114.554 -0.069 0.000 2.890 69 T HA 0.474 4.824 4.350 0.000 0.000 0.295 69 T C -0.466 174.306 174.700 0.121 0.000 0.993 69 T CA -0.003 62.121 62.100 0.041 0.000 0.979 69 T CB 0.473 69.334 68.868 -0.012 0.000 0.967 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 I N 4.053 124.782 120.570 0.264 0.000 2.331 70 I HA 0.465 4.635 4.170 0.000 0.000 0.292 70 I C 0.896 177.108 176.117 0.159 0.000 0.998 70 I CA -0.583 60.808 61.300 0.152 0.000 1.267 70 I CB 1.355 39.439 38.000 0.140 0.000 1.386 70 I HN 0.665 nan 8.210 nan 0.000 0.476 71 T N 2.502 117.166 114.554 0.184 0.000 2.888 71 T HA 0.924 5.274 4.350 0.000 0.000 0.288 71 T C -0.613 174.247 174.700 0.267 0.000 1.063 71 T CA -0.950 61.258 62.100 0.181 0.000 1.010 71 T CB 2.361 71.300 68.868 0.118 0.000 1.214 71 T HN 0.723 nan 8.240 nan 0.000 0.533 72 A N 0.307 123.262 122.820 0.226 0.000 2.574 72 A HA 0.688 5.008 4.320 0.000 0.000 0.297 72 A C -1.817 175.878 177.584 0.185 0.000 1.062 72 A CA -0.705 51.458 52.037 0.209 0.000 0.686 72 A CB 1.914 20.986 19.000 0.120 0.000 1.285 72 A HN 0.823 nan 8.150 nan 0.000 0.403 73 D N 1.460 121.967 120.400 0.179 0.000 2.408 73 D HA 0.355 4.995 4.640 0.000 0.000 0.261 73 D C 1.343 177.675 176.300 0.052 0.000 1.190 73 D CA 0.462 54.539 54.000 0.129 0.000 0.910 73 D CB 1.048 41.969 40.800 0.202 0.000 1.097 73 D HN 0.531 nan 8.370 nan 0.000 0.522 74 T N -0.377 114.191 114.554 0.023 0.000 2.849 74 T HA -0.202 4.148 4.350 0.000 0.000 0.270 74 T C 1.895 176.583 174.700 -0.020 0.000 1.066 74 T CA 1.428 63.520 62.100 -0.013 0.000 1.130 74 T CB -0.134 68.726 68.868 -0.014 0.000 0.864 74 T HN 0.216 nan 8.240 nan 0.000 0.481 75 S N 1.998 117.698 115.700 -0.001 0.000 2.419 75 S HA -0.138 4.332 4.470 0.000 0.000 0.235 75 S C 1.969 176.564 174.600 -0.009 0.000 1.019 75 S CA 1.661 59.860 58.200 -0.003 0.000 0.982 75 S CB -0.611 62.594 63.200 0.009 0.000 0.789 75 S HN 0.838 nan 8.310 nan 0.000 0.490 76 S N -0.289 115.409 115.700 -0.003 0.000 2.701 76 S HA 0.328 4.798 4.470 0.000 0.000 0.242 76 S C 0.362 174.930 174.600 -0.054 0.000 1.025 76 S CA 0.027 58.219 58.200 -0.013 0.000 1.016 76 S CB -0.715 62.502 63.200 0.027 0.000 0.977 76 S HN 0.655 nan 8.310 nan 0.000 0.546 77 N N 0.979 119.634 118.700 -0.076 0.000 2.738 77 N HA -0.133 4.607 4.740 0.000 0.000 0.249 77 N C -1.332 174.088 175.510 -0.149 0.000 1.047 77 N CA 0.993 53.958 53.050 -0.143 0.000 0.707 77 N CB -0.951 37.414 38.487 -0.204 0.000 0.937 77 N HN 0.519 nan 8.380 nan 0.000 0.545 78 T N 0.204 114.690 114.554 -0.112 0.000 2.916 78 T HA 0.673 5.023 4.350 0.000 0.000 0.298 78 T C -0.418 174.164 174.700 -0.196 0.000 1.031 78 T CA -0.178 61.807 62.100 -0.190 0.000 0.993 78 T CB 1.962 70.684 68.868 -0.243 0.000 1.045 78 T HN 0.370 nan 8.240 nan 0.000 0.454 79 A N 2.480 125.173 122.820 -0.211 0.000 2.311 79 A HA 0.923 5.243 4.320 0.000 0.000 0.334 79 A C -1.649 175.853 177.584 -0.137 0.000 1.139 79 A CA -0.641 51.377 52.037 -0.030 0.000 0.830 79 A CB 0.867 19.943 19.000 0.126 0.000 1.234 79 A HN 0.810 nan 8.150 nan 0.000 0.483 80 Y N -0.652 119.819 120.300 0.286 0.000 2.545 80 Y HA 0.630 5.180 4.550 0.000 0.000 0.348 80 Y C -0.629 175.233 175.900 -0.063 0.000 1.002 80 Y CA -0.809 57.380 58.100 0.148 0.000 1.039 80 Y CB 2.364 40.858 38.460 0.056 0.000 1.271 80 Y HN 0.597 nan 8.280 nan 0.000 0.467 81 L N 2.344 123.416 121.223 -0.252 0.000 2.404 81 L HA 0.475 4.815 4.340 0.000 0.000 0.272 81 L C -1.593 175.070 176.870 -0.345 0.000 0.980 81 L CA -0.468 53.998 54.840 -0.624 0.000 0.836 81 L CB 1.056 42.128 42.059 -1.646 0.000 1.238 81 L HN 0.755 nan 8.230 nan 0.000 0.408 82 H N 4.572 123.478 119.070 -0.273 0.000 2.467 82 H HA 0.712 5.269 4.556 0.000 0.000 0.326 82 H C -1.405 173.791 175.328 -0.220 0.000 1.094 82 H CA -0.276 55.646 56.048 -0.210 0.000 1.253 82 H CB 1.125 30.803 29.762 -0.140 0.000 1.439 82 H HN 0.677 nan 8.280 nan 0.000 0.479 83 L N 5.204 126.095 121.223 -0.554 0.000 2.341 83 L HA 0.399 4.739 4.340 0.000 0.000 0.278 83 L C -0.335 176.335 176.870 -0.333 0.000 1.005 83 L CA -0.825 53.806 54.840 -0.349 0.000 0.818 83 L CB 1.568 43.417 42.059 -0.350 0.000 1.259 83 L HN 0.708 nan 8.230 nan 0.000 0.418 84 N N 0.881 119.505 118.700 -0.126 0.000 2.430 84 N HA 0.216 4.956 4.740 0.000 0.000 0.298 84 N C -0.120 175.362 175.510 -0.046 0.000 1.130 84 N CA -0.117 52.899 53.050 -0.058 0.000 0.894 84 N CB 1.931 40.431 38.487 0.021 0.000 1.209 84 N HN 0.667 nan 8.380 nan 0.000 0.503 85 S N -0.054 115.626 115.700 -0.033 0.000 3.356 85 S HA -0.215 4.256 4.470 0.000 0.000 0.376 85 S C -0.096 174.493 174.600 -0.019 0.000 0.924 85 S CA 0.196 58.383 58.200 -0.022 0.000 1.316 85 S CB -2.147 61.044 63.200 -0.016 0.000 0.922 85 S HN 0.464 nan 8.310 nan 0.000 0.553 86 L N 2.640 123.848 121.223 -0.024 0.000 2.410 86 L HA 0.444 4.785 4.340 0.000 0.000 0.273 86 L C 1.353 178.230 176.870 0.011 0.000 1.144 86 L CA 0.314 55.149 54.840 -0.008 0.000 0.863 86 L CB 0.601 42.648 42.059 -0.020 0.000 1.140 86 L HN 0.785 nan 8.230 nan 0.000 0.463 87 T N -1.958 112.610 114.554 0.024 0.000 2.922 87 T HA 0.219 4.570 4.350 0.000 0.000 0.281 87 T C 1.112 175.841 174.700 0.049 0.000 1.005 87 T CA -0.167 61.950 62.100 0.029 0.000 0.982 87 T CB 1.534 70.414 68.868 0.020 0.000 1.158 87 T HN 0.567 nan 8.240 nan 0.000 0.566 88 S N -0.711 115.018 115.700 0.048 0.000 2.474 88 S HA -0.074 4.396 4.470 0.000 0.000 0.235 88 S C 1.237 175.879 174.600 0.070 0.000 0.997 88 S CA 0.612 58.850 58.200 0.063 0.000 0.949 88 S CB -0.784 62.448 63.200 0.053 0.000 0.766 88 S HN 0.788 nan 8.310 nan 0.000 0.517 89 E N 1.033 121.270 120.200 0.060 0.000 2.511 89 E HA -0.009 4.341 4.350 0.000 0.000 0.196 89 E C 0.330 176.992 176.600 0.103 0.000 1.066 89 E CA 0.469 56.909 56.400 0.066 0.000 0.871 89 E CB -0.022 29.703 29.700 0.041 0.000 0.863 89 E HN 0.619 nan 8.360 nan 0.000 0.520 90 D N 0.286 120.761 120.400 0.124 0.000 2.398 90 D HA 0.005 4.645 4.640 0.000 0.000 0.210 90 D C -0.100 176.340 176.300 0.233 0.000 1.094 90 D CA 0.238 54.362 54.000 0.207 0.000 0.839 90 D CB 0.590 41.492 40.800 0.171 0.000 0.963 90 D HN -0.089 nan 8.370 nan 0.000 0.506 91 T N 1.761 116.406 114.554 0.153 0.000 2.775 91 T HA 0.484 4.834 4.350 0.000 0.000 0.281 91 T C 0.189 174.948 174.700 0.099 0.000 0.908 91 T CA -0.026 62.159 62.100 0.141 0.000 1.123 91 T CB 0.528 69.469 68.868 0.121 0.000 0.879 91 T HN 0.120 nan 8.240 nan 0.000 0.547 92 A N 3.212 126.084 122.820 0.087 0.000 2.564 92 A HA 0.717 5.037 4.320 0.000 0.000 0.291 92 A C -1.022 176.469 177.584 -0.155 0.000 1.102 92 A CA -0.765 51.203 52.037 -0.115 0.000 0.660 92 A CB 1.025 19.810 19.000 -0.358 0.000 1.283 92 A HN 0.487 nan 8.150 nan 0.000 0.430 93 V N 0.860 120.617 119.914 -0.261 0.000 2.439 93 V HA 0.428 4.548 4.120 0.000 0.000 0.282 93 V C -1.191 174.583 176.094 -0.534 0.000 1.039 93 V CA 0.008 62.129 62.300 -0.299 0.000 0.913 93 V CB 0.647 32.274 31.823 -0.327 0.000 0.983 93 V HN 0.657 nan 8.190 nan 0.000 0.460 94 Y N 4.263 124.419 120.300 -0.240 0.000 2.335 94 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 94 Y C -0.224 175.641 175.900 -0.058 0.000 0.977 94 Y CA -0.510 57.563 58.100 -0.045 0.000 1.114 94 Y CB 1.370 39.886 38.460 0.095 0.000 1.182 94 Y HN 0.495 nan 8.280 nan 0.000 0.463 95 F N 2.594 122.803 119.950 0.432 0.000 2.443 95 F HA 0.515 5.042 4.527 0.000 0.000 0.335 95 F C 0.233 175.995 175.800 -0.064 0.000 1.104 95 F CA -1.093 57.065 58.000 0.263 0.000 1.013 95 F CB 0.992 40.220 39.000 0.380 0.000 1.136 95 F HN 0.498 nan 8.300 nan 0.000 0.470 96 c N 1.608 119.995 118.600 -0.355 0.000 2.365 96 c HA 0.977 5.547 4.570 0.000 0.000 0.351 96 c C -0.097 173.707 174.090 -0.476 0.000 1.240 96 c CA -0.618 55.136 56.329 -0.959 0.000 2.062 96 c CB 0.064 41.759 42.510 -1.359 0.000 2.387 96 c HN 1.037 nan 8.230 nan 0.000 0.537 97 A N 3.147 125.651 122.820 -0.526 0.000 2.572 97 A HA 0.809 5.129 4.320 0.000 0.000 0.295 97 A C -0.620 176.810 177.584 -0.257 0.000 1.072 97 A CA -0.778 50.922 52.037 -0.562 0.000 0.691 97 A CB 1.092 19.276 19.000 -1.361 0.000 1.291 97 A HN 0.947 nan 8.150 nan 0.000 0.404 98 R N 0.538 120.922 120.500 -0.193 0.000 2.459 98 R HA 0.339 4.679 4.340 0.000 0.000 0.281 98 R C -1.359 174.976 176.300 0.058 0.000 1.050 98 R CA -0.250 55.828 56.100 -0.037 0.000 1.055 98 R CB 0.966 31.171 30.300 -0.159 0.000 1.045 98 R HN 0.727 nan 8.270 nan 0.000 0.495 99 W N 4.015 125.342 121.300 0.046 0.000 2.687 99 W HA 0.253 4.913 4.660 0.000 0.000 0.328 99 W C -0.983 175.610 176.519 0.122 0.000 1.012 99 W CA -0.518 56.858 57.345 0.053 0.000 1.262 99 W CB 1.182 30.692 29.460 0.083 0.000 1.331 99 W HN 0.359 nan 8.180 nan 0.000 0.433 100 V N 5.852 125.780 119.914 0.024 0.000 2.988 100 V HA 0.185 4.306 4.120 0.000 0.000 0.223 100 V C 1.706 177.853 176.094 0.090 0.000 1.144 100 V CA 1.000 63.369 62.300 0.115 0.000 1.242 100 V CB -0.045 31.777 31.823 -0.002 0.000 1.073 100 V HN 0.486 nan 8.190 nan 0.000 0.508 101 R N -0.914 119.477 120.500 -0.182 0.000 2.279 101 R HA 0.311 4.651 4.340 0.000 0.000 0.195 101 R C 0.172 176.141 176.300 -0.551 0.000 0.905 101 R CA 0.211 56.215 56.100 -0.160 0.000 1.044 101 R CB 0.626 30.871 30.300 -0.092 0.000 1.056 101 R HN 0.509 nan 8.270 nan 0.000 0.535 102 Q N -1.032 118.198 119.800 -0.950 0.000 2.687 102 Q HA 0.328 4.668 4.340 0.000 0.000 0.305 102 Q C -1.085 174.034 176.000 -1.469 0.000 1.006 102 Q CA -0.646 54.393 55.803 -1.273 0.000 0.763 102 Q CB 1.328 29.701 28.738 -0.608 0.000 1.506 102 Q HN -0.092 nan 8.270 nan 0.000 0.459 103 M N 2.498 121.472 119.600 -1.044 0.000 3.586 103 M HA 0.070 4.550 4.480 0.000 0.000 0.225 103 M C -0.333 175.851 176.300 -0.194 0.000 1.428 103 M CA 0.183 55.217 55.300 -0.442 0.000 1.613 103 M CB -0.108 32.459 32.600 -0.055 0.000 1.063 103 M HN 0.572 nan 8.290 nan 0.000 0.593 104 D N 1.459 121.674 120.400 -0.308 0.000 2.182 104 D HA -0.196 4.444 4.640 0.000 0.000 0.193 104 D C -0.358 175.729 176.300 -0.356 0.000 0.999 104 D CA 1.981 55.765 54.000 -0.360 0.000 0.850 104 D CB 0.051 40.717 40.800 -0.224 0.000 0.994 104 D HN 0.375 nan 8.370 nan 0.000 0.450 105 Y N -2.066 118.214 120.300 -0.033 0.000 2.462 105 Y HA 0.355 4.905 4.550 0.000 0.000 0.346 105 Y C -0.580 175.380 175.900 0.100 0.000 0.976 105 Y CA -1.172 56.969 58.100 0.068 0.000 1.044 105 Y CB 1.501 39.922 38.460 -0.065 0.000 1.230 105 Y HN -0.104 nan 8.280 nan 0.000 0.455 106 W N 0.606 121.932 121.300 0.044 0.000 2.761 106 W HA 0.687 5.347 4.660 0.000 0.000 0.340 106 W C 0.257 176.808 176.519 0.054 0.000 1.072 106 W CA -1.382 55.962 57.345 -0.001 0.000 1.215 106 W CB 1.450 30.835 29.460 -0.126 0.000 1.420 106 W HN 0.686 nan 8.180 nan 0.000 0.519 107 G N 1.388 110.358 108.800 0.283 0.000 2.599 107 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 107 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 107 G C 0.766 175.888 174.900 0.371 0.000 1.200 107 G CA -0.367 44.885 45.100 0.252 0.000 0.896 107 G HN 0.546 nan 8.290 nan 0.000 0.536 108 Q N 0.096 120.063 119.800 0.278 0.000 2.364 108 Q HA 0.164 4.504 4.340 0.000 0.000 0.207 108 Q C 0.915 177.148 176.000 0.388 0.000 0.970 108 Q CA 1.164 57.141 55.803 0.289 0.000 0.888 108 Q CB -0.498 28.341 28.738 0.168 0.000 0.951 108 Q HN 1.845 nan 8.270 nan 0.000 0.469 109 G N 0.313 109.308 108.800 0.326 0.000 2.690 109 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 109 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 109 G C -0.908 173.998 174.900 0.010 0.000 1.277 109 G CA -0.163 44.941 45.100 0.007 0.000 0.799 109 G HN 0.527 nan 8.290 nan 0.000 0.613 110 T N -1.026 113.521 114.554 -0.011 0.000 2.879 110 T HA 0.756 5.106 4.350 0.000 0.000 0.290 110 T C 0.399 175.129 174.700 0.050 0.000 0.993 110 T CA 0.703 62.830 62.100 0.046 0.000 0.975 110 T CB 1.040 69.967 68.868 0.098 0.000 0.981 110 T HN 2.153 nan 8.240 nan 0.000 0.439 111 S N 3.615 119.331 115.700 0.026 0.000 2.499 111 S HA 0.667 5.137 4.470 0.000 0.000 0.279 111 S C -0.253 174.390 174.600 0.071 0.000 1.219 111 S CA -0.637 57.588 58.200 0.042 0.000 1.062 111 S CB 0.965 64.168 63.200 0.005 0.000 0.978 111 S HN 0.654 nan 8.310 nan 0.000 0.489 112 V N 3.626 123.626 119.914 0.143 0.000 2.417 112 V HA 0.464 4.584 4.120 0.000 0.000 0.291 112 V C 0.005 176.164 176.094 0.108 0.000 1.024 112 V CA -0.570 61.797 62.300 0.111 0.000 0.861 112 V CB 1.612 33.514 31.823 0.132 0.000 0.985 112 V HN 1.039 nan 8.190 nan 0.000 0.436 113 T N 4.423 119.015 114.554 0.064 0.000 2.772 113 T HA 0.444 4.794 4.350 0.000 0.000 0.288 113 T C -0.219 174.542 174.700 0.101 0.000 0.994 113 T CA -0.360 61.794 62.100 0.092 0.000 0.951 113 T CB 1.331 70.236 68.868 0.060 0.000 0.933 113 T HN 0.337 nan 8.240 nan 0.000 0.447 114 V N 3.613 123.600 119.914 0.121 0.000 2.334 114 V HA 0.663 4.784 4.120 0.000 0.000 0.267 114 V C 0.253 176.430 176.094 0.138 0.000 1.040 114 V CA -0.311 62.052 62.300 0.105 0.000 0.866 114 V CB 0.687 32.559 31.823 0.081 0.000 1.019 114 V HN 0.922 nan 8.190 nan 0.000 0.468 115 S N 2.747 118.544 115.700 0.162 0.000 2.537 115 S HA 0.385 4.855 4.470 0.000 0.000 0.270 115 S C 0.809 175.499 174.600 0.150 0.000 1.142 115 S CA 0.110 58.423 58.200 0.187 0.000 0.870 115 S CB 2.206 65.641 63.200 0.391 0.000 1.112 115 S HN 0.854 nan 8.310 nan 0.000 0.466 116 S N 2.364 118.112 115.700 0.080 0.000 2.528 116 S HA 0.388 4.858 4.470 0.000 0.000 0.219 116 S C 0.950 175.587 174.600 0.061 0.000 0.985 116 S CA 0.292 58.525 58.200 0.056 0.000 0.914 116 S CB -0.334 62.876 63.200 0.017 0.000 0.776 116 S HN 1.131 nan 8.310 nan 0.000 0.526 117 A N 1.736 124.582 122.820 0.043 0.000 2.406 117 A HA 0.451 4.771 4.320 0.000 0.000 0.243 117 A C 0.283 178.003 177.584 0.227 0.000 1.082 117 A CA -0.307 51.721 52.037 -0.013 0.000 0.786 117 A CB 0.195 18.909 19.000 -0.476 0.000 1.029 117 A HN 0.482 nan 8.150 nan 0.000 0.495 118 K N -0.129 120.382 120.400 0.184 0.000 2.087 118 K HA 0.407 4.727 4.320 0.000 0.000 0.255 118 K C -0.468 176.329 176.600 0.329 0.000 0.988 118 K CA -0.320 56.096 56.287 0.215 0.000 0.915 118 K CB 0.810 33.381 32.500 0.120 0.000 1.043 118 K HN 0.693 nan 8.250 nan 0.000 0.457 119 T N 2.117 116.810 114.554 0.232 0.000 2.832 119 T HA 0.201 4.551 4.350 0.000 0.000 0.296 119 T C -0.554 174.267 174.700 0.202 0.000 0.968 119 T CA -0.404 61.830 62.100 0.223 0.000 1.107 119 T CB 0.718 69.671 68.868 0.141 0.000 0.916 119 T HN 0.669 nan 8.240 nan 0.000 0.517 120 T N 1.677 116.373 114.554 0.235 0.000 2.916 120 T HA 0.554 4.904 4.350 0.000 0.000 0.298 120 T C -3.114 171.660 174.700 0.124 0.000 1.031 120 T CA -2.291 59.907 62.100 0.163 0.000 0.993 120 T CB 1.802 70.755 68.868 0.141 0.000 1.045 120 T HN 0.202 nan 8.240 nan 0.000 0.454 121 P HA 0.175 nan 4.420 nan 0.000 0.268 121 P C -1.794 175.463 177.300 -0.071 0.000 1.204 121 P CA -1.225 61.858 63.100 -0.028 0.000 0.768 121 P CB 0.504 32.204 31.700 0.001 0.000 0.842 122 P HA -0.146 nan 4.420 nan 0.000 0.214 122 P C -0.362 176.888 177.300 -0.085 0.000 1.163 122 P CA 1.012 64.044 63.100 -0.115 0.000 0.883 122 P CB -0.172 31.321 31.700 -0.345 0.000 0.788 123 S N -2.191 113.403 115.700 -0.175 0.000 2.911 123 S HA -0.034 4.436 4.470 0.000 0.000 0.837 123 S C -0.364 173.902 174.600 -0.557 0.000 0.825 123 S CA -0.266 57.749 58.200 -0.308 0.000 1.489 123 S CB -1.440 61.629 63.200 -0.217 0.000 1.063 123 S HN 0.082 nan 8.310 nan 0.000 0.469 124 V N 5.113 124.681 119.914 -0.576 0.000 2.483 124 V HA 0.623 4.744 4.120 0.000 0.000 0.295 124 V C -0.400 175.345 176.094 -0.582 0.000 1.035 124 V CA -0.470 61.544 62.300 -0.477 0.000 0.896 124 V CB 1.228 32.903 31.823 -0.247 0.000 0.986 124 V HN 0.762 nan 8.190 nan 0.000 0.447 125 Y N 5.204 125.515 120.300 0.019 0.000 2.361 125 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 125 Y C -2.268 173.663 175.900 0.051 0.000 0.965 125 Y CA -2.691 55.430 58.100 0.034 0.000 1.091 125 Y CB 2.335 40.818 38.460 0.038 0.000 1.182 125 Y HN 0.447 nan 8.280 nan 0.000 0.450 126 P HA 0.208 nan 4.420 nan 0.000 0.279 126 P C -0.967 176.439 177.300 0.176 0.000 1.239 126 P CA -0.189 63.019 63.100 0.180 0.000 0.789 126 P CB 1.489 33.288 31.700 0.166 0.000 0.933 127 L N 2.425 123.749 121.223 0.168 0.000 2.301 127 L HA 0.606 4.946 4.340 0.000 0.000 0.278 127 L C 0.369 177.289 176.870 0.084 0.000 1.022 127 L CA -0.724 54.185 54.840 0.116 0.000 0.854 127 L CB 1.262 43.380 42.059 0.098 0.000 1.226 127 L HN 0.354 nan 8.230 nan 0.000 0.429 128 A N 5.151 128.035 122.820 0.106 0.000 2.303 128 A HA 0.852 5.172 4.320 0.000 0.000 0.320 128 A C -2.039 175.606 177.584 0.101 0.000 1.192 128 A CA -1.185 50.933 52.037 0.136 0.000 0.821 128 A CB 0.442 19.607 19.000 0.275 0.000 1.188 128 A HN 0.512 nan 8.150 nan 0.000 0.492 129 P HA 0.304 nan 4.420 nan 0.000 0.271 129 P C 0.649 178.014 177.300 0.108 0.000 1.233 129 P CA 0.044 63.173 63.100 0.049 0.000 0.789 129 P CB 0.434 32.135 31.700 0.001 0.000 0.951 130 G N -0.102 108.741 108.800 0.072 0.000 2.516 130 G HA2 0.215 4.175 3.960 0.000 0.000 0.276 130 G HA3 0.215 4.175 3.960 0.000 0.000 0.276 130 G C 1.214 176.162 174.900 0.080 0.000 1.390 130 G CA 0.218 45.360 45.100 0.069 0.000 1.050 130 G HN 0.571 nan 8.290 nan 0.000 0.519 131 S N -0.507 115.228 115.700 0.059 0.000 2.357 131 S HA 0.204 4.674 4.470 0.000 0.000 0.221 131 S C 1.587 176.217 174.600 0.050 0.000 1.031 131 S CA 1.069 59.301 58.200 0.053 0.000 0.982 131 S CB -0.573 62.649 63.200 0.036 0.000 0.853 131 S HN 1.080 nan 8.310 nan 0.000 0.458 132 A N 1.004 123.847 122.820 0.039 0.000 2.262 132 A HA 0.689 5.010 4.320 0.000 0.000 0.273 132 A C 1.352 178.958 177.584 0.037 0.000 1.202 132 A CA 0.089 52.146 52.037 0.033 0.000 0.811 132 A CB -0.862 18.152 19.000 0.022 0.000 1.159 132 A HN 1.817 nan 8.150 nan 0.000 0.505 133 A N -1.800 121.038 122.820 0.029 0.000 2.899 133 A HA -0.134 4.186 4.320 0.000 0.000 0.257 133 A C 0.535 178.142 177.584 0.038 0.000 1.335 133 A CA 1.465 53.518 52.037 0.026 0.000 0.924 133 A CB -2.385 16.626 19.000 0.019 0.000 1.105 133 A HN 0.794 nan 8.150 nan 0.000 0.765 134 Q N -1.851 117.978 119.800 0.047 0.000 2.199 134 Q HA 0.594 4.934 4.340 0.000 0.000 0.205 134 Q C 1.372 177.398 176.000 0.043 0.000 1.001 134 Q CA 0.668 56.507 55.803 0.060 0.000 1.019 134 Q CB 0.434 29.216 28.738 0.074 0.000 1.132 134 Q HN 1.028 nan 8.270 nan 0.000 0.530 135 T N -1.361 113.220 114.554 0.045 0.000 7.578 135 T HA -0.222 4.128 4.350 0.000 0.000 0.299 135 T C 0.366 175.084 174.700 0.030 0.000 2.097 135 T CA 1.455 63.575 62.100 0.033 0.000 3.248 135 T CB -1.627 67.255 68.868 0.024 0.000 2.014 135 T HN 0.683 nan 8.240 nan 0.000 1.198 136 N N 0.018 118.737 118.700 0.033 0.000 2.399 136 N HA 0.305 5.045 4.740 0.000 0.000 0.250 136 N C 1.395 176.920 175.510 0.025 0.000 1.272 136 N CA 0.409 53.474 53.050 0.024 0.000 0.928 136 N CB 0.869 39.369 38.487 0.021 0.000 1.158 136 N HN 0.154 nan 8.380 nan 0.000 0.463 137 S N 1.124 116.834 115.700 0.017 0.000 2.356 137 S HA 0.007 4.477 4.470 0.000 0.000 0.223 137 S C 0.774 175.383 174.600 0.016 0.000 1.032 137 S CA 1.024 59.233 58.200 0.015 0.000 1.005 137 S CB 0.111 63.317 63.200 0.009 0.000 0.867 137 S HN 0.463 nan 8.310 nan 0.000 0.449 138 M N 0.546 120.151 119.600 0.008 0.000 2.761 138 M HA 0.609 5.090 4.480 0.000 0.000 0.305 138 M C -1.050 175.244 176.300 -0.010 0.000 1.235 138 M CA -0.568 54.731 55.300 -0.001 0.000 0.850 138 M CB 1.761 34.353 32.600 -0.013 0.000 1.744 138 M HN 0.066 nan 8.290 nan 0.000 0.480 139 V N 0.445 120.338 119.914 -0.036 0.000 2.932 139 V HA 0.627 4.748 4.120 0.000 0.000 0.307 139 V C -1.208 174.785 176.094 -0.169 0.000 1.147 139 V CA -0.175 62.075 62.300 -0.083 0.000 0.951 139 V CB 2.659 34.453 31.823 -0.047 0.000 1.031 139 V HN 0.953 nan 8.190 nan 0.000 0.426 140 T N 7.085 121.516 114.554 -0.206 0.000 2.807 140 T HA 0.628 4.978 4.350 0.000 0.000 0.279 140 T C -0.887 173.609 174.700 -0.341 0.000 0.993 140 T CA -0.413 61.543 62.100 -0.239 0.000 0.970 140 T CB 1.188 69.970 68.868 -0.142 0.000 0.950 140 T HN 0.382 nan 8.240 nan 0.000 0.441 141 L N 2.205 123.171 121.223 -0.429 0.000 2.358 141 L HA 0.883 5.223 4.340 0.000 0.000 0.268 141 L C 0.860 177.592 176.870 -0.230 0.000 1.032 141 L CA -0.266 54.321 54.840 -0.422 0.000 0.805 141 L CB 1.273 43.002 42.059 -0.550 0.000 1.253 141 L HN 0.855 nan 8.230 nan 0.000 0.452 142 G N -0.735 108.053 108.800 -0.019 0.000 2.798 142 G HA2 0.586 4.546 3.960 0.000 0.000 0.286 142 G HA3 0.586 4.546 3.960 0.000 0.000 0.286 142 G C -1.899 173.235 174.900 0.390 0.000 1.389 142 G CA -0.328 44.881 45.100 0.182 0.000 0.894 142 G HN 0.631 nan 8.290 nan 0.000 0.488 143 c N 0.099 118.920 118.600 0.368 0.000 2.752 143 c HA 0.638 5.208 4.570 0.000 0.000 0.360 143 c C -1.351 172.851 174.090 0.187 0.000 1.081 143 c CA -0.687 55.796 56.329 0.256 0.000 1.272 143 c CB 0.375 42.978 42.510 0.155 0.000 1.754 143 c HN 0.821 nan 8.230 nan 0.000 0.483 144 L N 6.568 127.890 121.223 0.166 0.000 2.313 144 L HA 0.821 5.161 4.340 0.000 0.000 0.283 144 L C -0.764 176.191 176.870 0.143 0.000 1.013 144 L CA -0.024 54.921 54.840 0.175 0.000 0.816 144 L CB 1.757 43.942 42.059 0.210 0.000 1.236 144 L HN 0.495 nan 8.230 nan 0.000 0.419 145 V N 5.910 125.903 119.914 0.131 0.000 2.334 145 V HA 0.494 4.614 4.120 0.000 0.000 0.281 145 V C 0.392 176.609 176.094 0.205 0.000 1.016 145 V CA -0.802 61.552 62.300 0.090 0.000 0.832 145 V CB 0.990 32.836 31.823 0.039 0.000 0.999 145 V HN 0.688 nan 8.190 nan 0.000 0.439 146 K N 2.328 122.833 120.400 0.175 0.000 2.520 146 K HA 0.444 4.764 4.320 0.000 0.000 0.256 146 K C 0.978 177.724 176.600 0.242 0.000 1.033 146 K CA -0.120 56.302 56.287 0.224 0.000 1.007 146 K CB 0.818 33.492 32.500 0.290 0.000 1.330 146 K HN 0.832 nan 8.250 nan 0.000 0.507 147 G N 1.804 110.697 108.800 0.156 0.000 2.280 147 G HA2 -0.077 3.884 3.960 0.000 0.000 0.273 147 G HA3 -0.077 3.884 3.960 0.000 0.000 0.273 147 G C -0.509 174.489 174.900 0.163 0.000 0.778 147 G CA 0.818 45.977 45.100 0.099 0.000 1.067 147 G HN 0.471 nan 8.290 nan 0.000 0.325 148 Y N 0.414 120.769 120.300 0.091 0.000 2.562 148 Y HA 0.741 5.291 4.550 0.000 0.000 0.345 148 Y C -1.225 174.868 175.900 0.322 0.000 1.045 148 Y CA -2.953 55.183 58.100 0.060 0.000 1.028 148 Y CB 1.700 40.024 38.460 -0.227 0.000 1.297 148 Y HN 0.333 nan 8.280 nan 0.000 0.463 149 F N 4.572 124.684 119.950 0.270 0.000 3.167 149 F HA 0.694 5.221 4.527 0.000 0.000 0.389 149 F C -3.452 172.532 175.800 0.307 0.000 1.233 149 F CA -1.910 56.255 58.000 0.275 0.000 1.238 149 F CB 1.391 40.464 39.000 0.122 0.000 1.971 149 F HN 0.414 nan 8.300 nan 0.000 0.651 150 P HA 0.383 nan 4.420 nan 0.000 0.296 150 P C -0.935 176.348 177.300 -0.030 0.000 1.287 150 P CA -0.355 62.459 63.100 -0.475 0.000 0.995 150 P CB 2.051 33.564 31.700 -0.312 0.000 1.423 151 E N 0.144 120.251 120.200 -0.155 0.000 2.511 151 E HA 0.275 4.625 4.350 0.000 0.000 0.214 151 E C -1.971 174.588 176.600 -0.068 0.000 1.062 151 E CA -1.308 54.999 56.400 -0.155 0.000 1.213 151 E CB -0.600 28.730 29.700 -0.618 0.000 1.214 151 E HN 0.318 nan 8.360 nan 0.000 0.441 152 P HA 0.212 nan 4.420 nan 0.000 0.297 152 P C -0.688 176.574 177.300 -0.063 0.000 1.342 152 P CA -0.532 62.524 63.100 -0.074 0.000 0.801 152 P CB 1.322 32.951 31.700 -0.118 0.000 0.920 153 V N 0.093 119.980 119.914 -0.045 0.000 2.789 153 V HA 0.759 4.879 4.120 0.000 0.000 0.311 153 V C -0.523 175.528 176.094 -0.070 0.000 1.073 153 V CA -0.558 61.691 62.300 -0.086 0.000 0.921 153 V CB 2.026 33.723 31.823 -0.211 0.000 1.009 153 V HN 0.406 nan 8.190 nan 0.000 0.426 154 T N 3.226 117.732 114.554 -0.081 0.000 2.815 154 T HA 0.642 4.992 4.350 0.000 0.000 0.289 154 T C -0.452 174.192 174.700 -0.093 0.000 1.000 154 T CA -0.400 61.659 62.100 -0.068 0.000 0.958 154 T CB 1.361 70.194 68.868 -0.059 0.000 0.944 154 T HN 0.711 nan 8.240 nan 0.000 0.442 155 V N 4.519 124.383 119.914 -0.084 0.000 2.384 155 V HA 0.724 4.845 4.120 0.000 0.000 0.287 155 V C 0.491 176.511 176.094 -0.123 0.000 1.020 155 V CA -0.706 61.510 62.300 -0.140 0.000 0.850 155 V CB 1.364 33.120 31.823 -0.112 0.000 0.987 155 V HN 1.092 nan 8.190 nan 0.000 0.436 156 T N 0.451 114.884 114.554 -0.202 0.000 2.887 156 T HA 0.734 5.084 4.350 0.000 0.000 0.292 156 T C -1.369 173.172 174.700 -0.265 0.000 1.087 156 T CA -0.773 61.262 62.100 -0.108 0.000 1.009 156 T CB 1.868 70.714 68.868 -0.036 0.000 1.203 156 T HN 0.415 nan 8.240 nan 0.000 0.518 157 W N 0.662 121.963 121.300 0.000 0.000 2.632 157 W HA 0.563 5.223 4.660 0.000 0.000 0.328 157 W C 0.122 176.648 176.519 0.011 0.000 1.044 157 W CA -0.409 56.941 57.345 0.008 0.000 1.225 157 W CB 0.918 30.382 29.460 0.008 0.000 1.396 157 W HN 0.804 nan 8.180 nan 0.000 0.499 158 N N 1.603 120.442 118.700 0.232 0.000 2.721 158 N HA -0.240 4.500 4.740 0.000 0.000 0.249 158 N C -0.021 175.539 175.510 0.082 0.000 1.072 158 N CA 1.697 54.834 53.050 0.144 0.000 0.710 158 N CB -1.666 36.914 38.487 0.155 0.000 0.993 158 N HN 0.517 nan 8.380 nan 0.000 0.547 159 S N -2.500 113.228 115.700 0.045 0.000 3.706 159 S HA -0.088 4.382 4.470 0.000 0.000 0.363 159 S C 1.300 175.919 174.600 0.032 0.000 0.999 159 S CA 1.654 59.866 58.200 0.021 0.000 1.143 159 S CB -1.594 61.615 63.200 0.016 0.000 0.902 159 S HN 1.570 nan 8.310 nan 0.000 0.476 160 G N -0.209 108.621 108.800 0.050 0.000 2.179 160 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 160 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 160 G C 1.050 175.987 174.900 0.061 0.000 0.977 160 G CA 1.182 46.313 45.100 0.053 0.000 0.641 160 G HN 1.325 nan 8.290 nan 0.000 0.533 161 S N -0.708 115.034 115.700 0.071 0.000 2.368 161 S HA 0.190 4.660 4.470 0.000 0.000 0.225 161 S C 1.211 175.850 174.600 0.064 0.000 1.030 161 S CA 1.168 59.406 58.200 0.062 0.000 0.999 161 S CB -0.178 63.061 63.200 0.065 0.000 0.844 161 S HN 0.605 nan 8.310 nan 0.000 0.459 162 L N 1.907 123.188 121.223 0.096 0.000 2.272 162 L HA 0.428 4.768 4.340 0.000 0.000 0.289 162 L C 0.828 177.741 176.870 0.072 0.000 1.032 162 L CA -0.219 54.663 54.840 0.070 0.000 0.810 162 L CB 1.899 43.998 42.059 0.066 0.000 1.205 162 L HN 0.302 nan 8.230 nan 0.000 0.422 163 S N -1.065 114.649 115.700 0.023 0.000 2.663 163 S HA 0.141 4.611 4.470 0.000 0.000 0.247 163 S C 0.613 175.187 174.600 -0.042 0.000 1.074 163 S CA -0.372 57.833 58.200 0.007 0.000 0.955 163 S CB 0.451 63.655 63.200 0.007 0.000 0.901 163 S HN 0.424 nan 8.310 nan 0.000 0.505 164 S N 1.719 117.390 115.700 -0.047 0.000 2.548 164 S HA 0.543 5.013 4.470 0.000 0.000 0.277 164 S C 1.093 175.636 174.600 -0.095 0.000 1.315 164 S CA 0.295 58.454 58.200 -0.068 0.000 1.050 164 S CB 0.586 63.758 63.200 -0.046 0.000 0.918 164 S HN 1.342 nan 8.310 nan 0.000 0.497 165 G N 1.714 110.442 108.800 -0.119 0.000 2.176 165 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 165 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 165 G C -0.141 174.676 174.900 -0.139 0.000 1.024 165 G CA -0.063 44.975 45.100 -0.104 0.000 0.755 165 G HN 0.691 nan 8.290 nan 0.000 0.507 166 V N 2.116 121.898 119.914 -0.220 0.000 2.357 166 V HA 0.443 4.563 4.120 0.000 0.000 0.284 166 V C 0.032 175.947 176.094 -0.299 0.000 1.018 166 V CA -0.884 61.311 62.300 -0.174 0.000 0.841 166 V CB 1.412 33.200 31.823 -0.059 0.000 0.991 166 V HN 0.384 nan 8.190 nan 0.000 0.437 167 H N 2.826 121.833 119.070 -0.104 0.000 2.638 167 H HA 0.357 4.913 4.556 0.000 0.000 0.303 167 H C -0.412 174.725 175.328 -0.319 0.000 1.034 167 H CA -0.393 55.481 56.048 -0.290 0.000 1.225 167 H CB 1.676 31.198 29.762 -0.401 0.000 1.394 167 H HN 0.503 nan 8.280 nan 0.000 0.477 168 T N 5.141 119.585 114.554 -0.183 0.000 2.743 168 T HA 0.263 4.613 4.350 0.000 0.000 0.292 168 T C 0.203 174.815 174.700 -0.147 0.000 0.972 168 T CA -0.505 61.575 62.100 -0.034 0.000 0.967 168 T CB 0.079 68.980 68.868 0.055 0.000 0.926 168 T HN 0.214 nan 8.240 nan 0.000 0.459 169 F N 3.777 123.803 119.950 0.127 0.000 2.394 169 F HA 0.403 4.930 4.527 0.000 0.000 0.340 169 F C -1.817 174.045 175.800 0.103 0.000 1.105 169 F CA -2.694 55.371 58.000 0.109 0.000 1.124 169 F CB 0.318 39.380 39.000 0.103 0.000 1.145 169 F HN 0.324 nan 8.300 nan 0.000 0.505 170 P HA 0.114 nan 4.420 nan 0.000 0.266 170 P C -0.755 176.668 177.300 0.205 0.000 1.195 170 P CA -0.231 62.974 63.100 0.176 0.000 0.768 170 P CB 0.522 32.306 31.700 0.141 0.000 0.838 171 A N 2.807 125.739 122.820 0.188 0.000 2.407 171 A HA 0.479 4.799 4.320 0.000 0.000 0.248 171 A C 0.055 177.812 177.584 0.287 0.000 1.082 171 A CA -0.214 51.968 52.037 0.241 0.000 0.785 171 A CB -0.034 19.101 19.000 0.225 0.000 1.020 171 A HN 0.449 nan 8.150 nan 0.000 0.489 172 V N 0.607 120.691 119.914 0.283 0.000 2.680 172 V HA 0.689 4.810 4.120 0.000 0.000 0.309 172 V C -0.395 175.761 176.094 0.104 0.000 1.052 172 V CA -1.044 61.383 62.300 0.212 0.000 0.908 172 V CB 1.218 33.107 31.823 0.111 0.000 1.001 172 V HN 0.838 nan 8.190 nan 0.000 0.431 173 L N 4.021 125.203 121.223 -0.067 0.000 2.305 173 L HA 0.546 4.886 4.340 0.000 0.000 0.281 173 L C -0.007 176.722 176.870 -0.236 0.000 1.085 173 L CA 0.609 55.196 54.840 -0.421 0.000 0.813 173 L CB 0.937 42.658 42.059 -0.564 0.000 1.157 173 L HN 0.873 nan 8.230 nan 0.000 0.436 174 Q N 2.832 122.480 119.800 -0.253 0.000 2.356 174 Q HA 0.317 4.658 4.340 0.000 0.000 0.270 174 Q C 0.045 175.921 176.000 -0.206 0.000 1.058 174 Q CA -0.283 55.417 55.803 -0.173 0.000 0.802 174 Q CB 1.787 30.459 28.738 -0.110 0.000 1.303 174 Q HN 0.821 nan 8.270 nan 0.000 0.444 175 S N 1.825 117.422 115.700 -0.171 0.000 3.230 175 S HA -0.230 4.240 4.470 0.000 0.000 0.309 175 S C -0.114 174.349 174.600 -0.228 0.000 0.859 175 S CA 1.000 59.099 58.200 -0.168 0.000 1.323 175 S CB -1.356 61.776 63.200 -0.115 0.000 0.875 175 S HN 0.869 nan 8.310 nan 0.000 0.469 176 D N -1.153 119.042 120.400 -0.342 0.000 3.041 176 D HA -0.168 4.473 4.640 0.000 0.000 0.220 176 D C -0.210 175.813 176.300 -0.461 0.000 1.157 176 D CA 1.565 55.253 54.000 -0.520 0.000 0.876 176 D CB -1.545 38.998 40.800 -0.428 0.000 1.107 176 D HN 0.781 nan 8.370 nan 0.000 0.422 177 L N -0.259 120.743 121.223 -0.369 0.000 2.455 177 L HA 0.448 4.788 4.340 0.000 0.000 0.264 177 L C -0.358 176.297 176.870 -0.359 0.000 0.968 177 L CA -0.998 53.696 54.840 -0.244 0.000 0.827 177 L CB 1.623 43.609 42.059 -0.122 0.000 1.317 177 L HN -0.217 nan 8.230 nan 0.000 0.407 178 Y N 0.377 120.477 120.300 -0.333 0.000 2.432 178 Y HA 0.651 5.201 4.550 0.000 0.000 0.322 178 Y C 0.327 176.032 175.900 -0.325 0.000 1.246 178 Y CA -0.340 57.511 58.100 -0.416 0.000 1.268 178 Y CB 2.204 40.235 38.460 -0.715 0.000 1.276 178 Y HN 0.360 nan 8.280 nan 0.000 0.499 179 T N 3.644 118.270 114.554 0.120 0.000 3.172 179 T HA 0.543 4.893 4.350 0.000 0.000 0.320 179 T C -1.465 173.385 174.700 0.251 0.000 1.085 179 T CA -0.737 61.486 62.100 0.205 0.000 1.052 179 T CB 0.606 69.550 68.868 0.128 0.000 1.107 179 T HN 0.608 nan 8.240 nan 0.000 0.458 180 L N 1.156 122.559 121.223 0.300 0.000 2.350 180 L HA 1.033 5.374 4.340 0.000 0.000 0.260 180 L C -0.470 176.532 176.870 0.220 0.000 1.015 180 L CA -0.788 54.206 54.840 0.256 0.000 0.821 180 L CB 2.398 44.621 42.059 0.274 0.000 1.370 180 L HN 0.656 nan 8.230 nan 0.000 0.416 181 S N 0.536 116.383 115.700 0.244 0.000 2.634 181 S HA 0.819 5.289 4.470 0.000 0.000 0.296 181 S C -0.608 174.259 174.600 0.445 0.000 1.104 181 S CA -0.754 57.596 58.200 0.250 0.000 0.920 181 S CB 1.711 64.969 63.200 0.098 0.000 1.111 181 S HN 0.798 nan 8.310 nan 0.000 0.493 182 S N 0.908 116.870 115.700 0.436 0.000 2.668 182 S HA 0.651 5.122 4.470 0.000 0.000 0.277 182 S C -0.920 173.998 174.600 0.529 0.000 1.170 182 S CA -0.590 57.929 58.200 0.532 0.000 0.994 182 S CB 1.053 64.540 63.200 0.478 0.000 1.051 182 S HN 1.155 nan 8.310 nan 0.000 0.484 183 S N 3.015 118.987 115.700 0.453 0.000 2.475 183 S HA 0.811 5.281 4.470 0.000 0.000 0.298 183 S C -0.625 173.952 174.600 -0.039 0.000 1.119 183 S CA -0.697 57.625 58.200 0.204 0.000 1.085 183 S CB 1.608 64.955 63.200 0.245 0.000 1.028 183 S HN 0.798 nan 8.310 nan 0.000 0.489 184 V N 3.069 122.757 119.914 -0.378 0.000 2.531 184 V HA 0.628 4.748 4.120 0.000 0.000 0.301 184 V C -0.746 175.113 176.094 -0.392 0.000 1.034 184 V CA -0.217 61.740 62.300 -0.571 0.000 0.865 184 V CB 1.962 32.984 31.823 -1.334 0.000 0.995 184 V HN 1.119 nan 8.190 nan 0.000 0.424 185 T N 6.142 120.556 114.554 -0.233 0.000 2.749 185 T HA 0.614 4.964 4.350 0.000 0.000 0.287 185 T C -0.643 173.966 174.700 -0.152 0.000 0.970 185 T CA -0.295 61.705 62.100 -0.166 0.000 0.980 185 T CB 1.359 70.182 68.868 -0.074 0.000 0.924 185 T HN 0.635 nan 8.240 nan 0.000 0.456 186 V N 5.589 125.417 119.914 -0.144 0.000 2.760 186 V HA 0.511 4.631 4.120 0.000 0.000 0.309 186 V C -2.421 173.656 176.094 -0.028 0.000 1.077 186 V CA -2.639 59.612 62.300 -0.081 0.000 0.910 186 V CB 2.398 34.174 31.823 -0.080 0.000 1.008 186 V HN 0.654 nan 8.190 nan 0.000 0.424 187 P HA 0.033 nan 4.420 nan 0.000 0.263 187 P C 0.695 178.032 177.300 0.061 0.000 1.175 187 P CA 0.440 63.554 63.100 0.023 0.000 0.761 187 P CB 0.599 32.313 31.700 0.023 0.000 0.794 188 S N 1.330 117.070 115.700 0.066 0.000 2.493 188 S HA -0.101 4.370 4.470 0.000 0.000 0.243 188 S C 1.750 176.413 174.600 0.104 0.000 0.991 188 S CA 1.193 59.458 58.200 0.109 0.000 0.957 188 S CB -0.495 62.756 63.200 0.085 0.000 0.756 188 S HN 0.518 nan 8.310 nan 0.000 0.521 189 S N 1.285 117.029 115.700 0.073 0.000 2.428 189 S HA -0.075 4.395 4.470 0.000 0.000 0.230 189 S C 2.299 176.937 174.600 0.064 0.000 1.014 189 S CA 1.346 59.579 58.200 0.055 0.000 0.957 189 S CB -0.392 62.831 63.200 0.038 0.000 0.784 189 S HN 0.877 nan 8.310 nan 0.000 0.499 190 T N -2.748 111.862 114.554 0.094 0.000 3.031 190 T HA 0.008 4.358 4.350 0.000 0.000 0.254 190 T C 1.114 175.909 174.700 0.159 0.000 1.060 190 T CA 0.086 62.249 62.100 0.105 0.000 1.135 190 T CB -0.429 68.498 68.868 0.099 0.000 0.896 190 T HN 0.511 nan 8.240 nan 0.000 0.472 191 W N 3.685 124.985 121.300 0.000 0.000 3.405 191 W HA 0.336 4.996 4.660 0.000 0.000 0.300 191 W C -1.515 175.011 176.519 0.011 0.000 1.286 191 W CA -1.341 56.007 57.345 0.005 0.000 1.762 191 W CB 0.023 29.482 29.460 -0.002 0.000 1.087 191 W HN 0.299 nan 8.180 nan 0.000 0.703 192 P HA 0.043 nan 4.420 nan 0.000 0.228 192 P C 1.271 178.416 177.300 -0.259 0.000 1.166 192 P CA 1.772 64.677 63.100 -0.326 0.000 0.812 192 P CB 0.481 32.082 31.700 -0.166 0.000 0.857 193 S N -1.956 113.664 115.700 -0.132 0.000 2.931 193 S HA 0.133 4.603 4.470 0.000 0.000 0.251 193 S C 0.776 175.363 174.600 -0.022 0.000 1.078 193 S CA -0.167 57.989 58.200 -0.073 0.000 0.835 193 S CB -0.563 62.613 63.200 -0.039 0.000 0.798 193 S HN -0.077 nan 8.310 nan 0.000 0.495 194 E N 3.088 123.302 120.200 0.024 0.000 2.480 194 E HA 0.213 4.564 4.350 0.000 0.000 0.258 194 E C -0.844 175.823 176.600 0.112 0.000 0.984 194 E CA 0.381 56.824 56.400 0.071 0.000 0.930 194 E CB 0.376 30.133 29.700 0.097 0.000 0.936 194 E HN 0.340 nan 8.360 nan 0.000 0.466 195 T N 3.889 118.504 114.554 0.101 0.000 2.769 195 T HA 0.231 4.581 4.350 0.000 0.000 0.293 195 T C -0.460 174.347 174.700 0.179 0.000 0.931 195 T CA -0.472 61.706 62.100 0.129 0.000 1.139 195 T CB 0.322 69.245 68.868 0.092 0.000 0.881 195 T HN 0.156 nan 8.240 nan 0.000 0.532 196 V N 4.855 124.922 119.914 0.255 0.000 2.357 196 V HA 0.428 4.548 4.120 0.000 0.000 0.284 196 V C 0.241 176.545 176.094 0.351 0.000 1.018 196 V CA -0.669 61.812 62.300 0.301 0.000 0.841 196 V CB 1.575 33.567 31.823 0.282 0.000 0.991 196 V HN 0.944 nan 8.190 nan 0.000 0.437 197 T N 3.617 118.366 114.554 0.325 0.000 2.812 197 T HA 0.254 4.604 4.350 0.000 0.000 0.282 197 T C -0.383 174.329 174.700 0.021 0.000 0.990 197 T CA -0.316 61.895 62.100 0.185 0.000 0.960 197 T CB 1.416 70.340 68.868 0.093 0.000 0.948 197 T HN 0.723 nan 8.240 nan 0.000 0.438 198 c N 4.173 122.627 118.600 -0.243 0.000 2.576 198 c HA 0.372 4.942 4.570 0.000 0.000 0.401 198 c C 0.275 174.103 174.090 -0.436 0.000 1.314 198 c CA -0.547 55.322 56.329 -0.766 0.000 1.855 198 c CB -1.526 40.561 42.510 -0.704 0.000 2.537 198 c HN 0.908 nan 8.230 nan 0.000 0.578 199 N N 4.128 122.548 118.700 -0.466 0.000 2.707 199 N HA 0.387 5.127 4.740 0.000 0.000 0.235 199 N C -1.121 174.241 175.510 -0.246 0.000 1.028 199 N CA -0.425 52.467 53.050 -0.264 0.000 0.906 199 N CB 1.328 39.708 38.487 -0.178 0.000 1.131 199 N HN 0.445 nan 8.380 nan 0.000 0.509 200 V N 1.352 121.138 119.914 -0.214 0.000 2.383 200 V HA 0.715 4.836 4.120 0.000 0.000 0.275 200 V C 0.146 176.160 176.094 -0.132 0.000 1.036 200 V CA -0.699 61.490 62.300 -0.185 0.000 0.889 200 V CB 0.939 32.643 31.823 -0.197 0.000 0.985 200 V HN 0.630 nan 8.190 nan 0.000 0.459 201 A N 3.879 126.632 122.820 -0.111 0.000 2.343 201 A HA 0.669 4.990 4.320 0.000 0.000 0.316 201 A C -0.632 176.928 177.584 -0.040 0.000 1.104 201 A CA -0.502 51.492 52.037 -0.071 0.000 0.768 201 A CB 0.845 19.803 19.000 -0.070 0.000 1.213 201 A HN 0.936 nan 8.150 nan 0.000 0.456 202 H N 4.550 123.535 119.070 -0.142 0.000 2.866 202 H HA 0.271 4.827 4.556 0.000 0.000 0.287 202 H C -2.307 172.966 175.328 -0.092 0.000 1.106 202 H CA -1.728 54.229 56.048 -0.151 0.000 1.396 202 H CB 1.802 31.453 29.762 -0.184 0.000 1.469 202 H HN 0.374 nan 8.280 nan 0.000 0.500 203 P HA -0.185 nan 4.420 nan 0.000 0.214 203 P C 1.350 178.500 177.300 -0.251 0.000 1.163 203 P CA 2.141 65.099 63.100 -0.236 0.000 0.889 203 P CB 0.252 31.826 31.700 -0.209 0.000 0.790 204 A N -0.024 122.547 122.820 -0.414 0.000 1.858 204 A HA -0.178 4.142 4.320 0.000 0.000 0.216 204 A C 2.292 179.823 177.584 -0.088 0.000 1.190 204 A CA 2.515 54.409 52.037 -0.238 0.000 0.617 204 A CB -1.645 17.210 19.000 -0.242 0.000 0.827 204 A HN 0.350 nan 8.150 nan 0.000 0.443 205 S N -1.280 114.426 115.700 0.009 0.000 2.607 205 S HA 0.134 4.604 4.470 0.000 0.000 0.224 205 S C 0.660 175.303 174.600 0.071 0.000 0.969 205 S CA 0.795 59.079 58.200 0.140 0.000 0.927 205 S CB -0.593 62.786 63.200 0.298 0.000 0.772 205 S HN 0.782 nan 8.310 nan 0.000 0.533 206 S N 1.600 117.306 115.700 0.010 0.000 3.628 206 S HA -0.121 4.349 4.470 0.000 0.000 0.373 206 S C 0.214 174.820 174.600 0.011 0.000 0.968 206 S CA 0.902 59.097 58.200 -0.008 0.000 1.215 206 S CB -2.259 60.934 63.200 -0.011 0.000 0.912 206 S HN 1.088 nan 8.310 nan 0.000 0.495 207 T N -1.342 113.230 114.554 0.030 0.000 2.876 207 T HA 0.770 5.120 4.350 0.000 0.000 0.289 207 T C -0.884 173.812 174.700 -0.006 0.000 1.014 207 T CA -1.070 61.038 62.100 0.014 0.000 0.986 207 T CB 2.049 70.927 68.868 0.017 0.000 1.021 207 T HN 0.097 nan 8.240 nan 0.000 0.458 208 K N 1.538 121.922 120.400 -0.026 0.000 2.463 208 K HA 0.673 4.994 4.320 0.000 0.000 0.255 208 K C -1.328 175.239 176.600 -0.055 0.000 0.942 208 K CA -0.616 55.644 56.287 -0.045 0.000 0.814 208 K CB 2.241 34.716 32.500 -0.042 0.000 1.122 208 K HN 0.546 nan 8.250 nan 0.000 0.425 209 V N 3.072 122.939 119.914 -0.079 0.000 2.409 209 V HA 0.334 4.455 4.120 0.000 0.000 0.291 209 V C -0.843 175.193 176.094 -0.097 0.000 1.020 209 V CA -0.932 61.318 62.300 -0.084 0.000 0.848 209 V CB 1.680 33.441 31.823 -0.103 0.000 0.990 209 V HN 0.663 nan 8.190 nan 0.000 0.430 210 D N 3.796 124.152 120.400 -0.073 0.000 2.193 210 D HA 0.603 5.243 4.640 0.000 0.000 0.244 210 D C -0.288 175.981 176.300 -0.052 0.000 1.064 210 D CA -0.445 53.512 54.000 -0.072 0.000 0.845 210 D CB 1.951 42.724 40.800 -0.045 0.000 1.148 210 D HN 0.288 nan 8.370 nan 0.000 0.464 211 K N 1.638 122.004 120.400 -0.056 0.000 2.613 211 K HA 0.262 4.582 4.320 0.000 0.000 0.248 211 K C -0.862 175.762 176.600 0.040 0.000 0.959 211 K CA -0.608 55.672 56.287 -0.010 0.000 0.855 211 K CB 1.048 33.535 32.500 -0.022 0.000 1.143 211 K HN 0.081 nan 8.250 nan 0.000 0.437 212 K N 4.039 124.482 120.400 0.073 0.000 2.401 212 K HA 0.214 4.534 4.320 0.000 0.000 0.278 212 K C 0.420 177.127 176.600 0.178 0.000 1.018 212 K CA -0.408 55.955 56.287 0.127 0.000 0.981 212 K CB 0.493 33.055 32.500 0.104 0.000 0.933 212 K HN 0.354 nan 8.250 nan 0.000 0.477 213 I N 0.000 120.730 120.570 0.266 0.000 2.984 213 I HA 0.000 4.170 4.170 0.000 0.000 0.288 213 I CA 0.000 61.501 61.300 0.335 0.000 1.566 213 I CB 0.000 38.231 38.000 0.386 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494