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 2eg0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIYPYKGKTP QIAASAFIAD YVTITGDVVI GEETSIWFNT VIRGDVAPTV DATA SEQUENCE IGNRVNIQDN SILHQSPNNP LIIEDGVTVG HQVILHSAIV RKNALIGMGS DATA SEQUENCE IILDRAEIGE GAFIGAGSLV PPGKKIPPNT LALGRPAKVV RELTEDDIRE DATA SEQUENCE MERIRREYVE KGQYYKALQQ 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 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 I N 4.297 124.697 120.570 -0.282 0.000 2.474 2 I HA 0.526 4.699 4.170 0.005 0.000 0.294 2 I C -1.135 174.809 176.117 -0.288 0.000 1.005 2 I CA -0.570 60.615 61.300 -0.192 0.000 1.113 2 I CB 1.797 39.725 38.000 -0.121 0.000 1.289 2 I HN 0.621 nan 8.210 nan 0.000 0.436 3 Y N 5.787 126.095 120.300 0.014 0.000 2.492 3 Y HA 0.513 5.065 4.550 0.004 0.000 0.346 3 Y C -2.328 173.604 175.900 0.053 0.000 0.997 3 Y CA -1.919 56.201 58.100 0.034 0.000 1.025 3 Y CB 2.555 41.042 38.460 0.046 0.000 1.263 3 Y HN 0.353 nan 8.280 nan 0.000 0.454 4 P HA 0.296 nan 4.420 nan 0.000 0.284 4 P C -1.745 175.689 177.300 0.223 0.000 1.287 4 P CA -0.502 62.703 63.100 0.175 0.000 0.824 4 P CB 2.166 33.930 31.700 0.106 0.000 1.180 5 Y N 0.578 120.903 120.300 0.041 0.000 2.298 5 Y HA 0.207 4.760 4.550 0.004 0.000 0.322 5 Y C -0.087 175.821 175.900 0.013 0.000 1.138 5 Y CA -0.547 57.566 58.100 0.021 0.000 1.127 5 Y CB 0.985 39.457 38.460 0.019 0.000 1.178 5 Y HN 0.333 nan 8.280 nan 0.000 0.428 6 K N 4.241 124.339 120.400 -0.503 0.000 3.077 6 K HA -0.213 4.110 4.320 0.005 0.000 0.264 6 K C 0.827 177.354 176.600 -0.122 0.000 1.008 6 K CA 1.230 57.314 56.287 -0.339 0.000 0.740 6 K CB -1.806 30.466 32.500 -0.380 0.000 1.273 6 K HN 1.600 nan 8.250 nan 0.000 0.477 7 G N -0.713 108.044 108.800 -0.072 0.000 2.157 7 G HA2 -0.284 3.679 3.960 0.005 0.000 0.248 7 G HA3 -0.284 3.679 3.960 0.005 0.000 0.248 7 G C -0.204 174.701 174.900 0.007 0.000 0.979 7 G CA 0.492 45.577 45.100 -0.025 0.000 0.650 7 G HN 0.231 nan 8.290 nan 0.000 0.529 8 K N 1.130 121.551 120.400 0.035 0.000 2.270 8 K HA 0.720 5.043 4.320 0.005 0.000 0.255 8 K C -0.138 176.504 176.600 0.069 0.000 0.936 8 K CA -0.097 56.224 56.287 0.056 0.000 0.809 8 K CB 1.988 34.538 32.500 0.083 0.000 1.131 8 K HN 0.379 nan 8.250 nan 0.000 0.427 9 T N 0.019 114.602 114.554 0.047 0.000 2.906 9 T HA 0.472 4.825 4.350 0.005 0.000 0.295 9 T C -2.781 171.935 174.700 0.027 0.000 1.061 9 T CA -2.256 59.871 62.100 0.045 0.000 1.000 9 T CB 1.828 70.713 68.868 0.029 0.000 1.103 9 T HN 0.131 nan 8.240 nan 0.000 0.486 10 P HA 0.206 nan 4.420 nan 0.000 0.266 10 P C -0.739 176.556 177.300 -0.008 0.000 1.195 10 P CA -0.210 62.891 63.100 0.002 0.000 0.768 10 P CB 0.294 31.989 31.700 -0.008 0.000 0.838 11 Q N 2.300 122.093 119.800 -0.012 0.000 2.456 11 Q HA 0.417 4.759 4.340 0.005 0.000 0.252 11 Q C -0.624 175.363 176.000 -0.021 0.000 1.042 11 Q CA -0.228 55.567 55.803 -0.014 0.000 0.766 11 Q CB 0.686 29.418 28.738 -0.009 0.000 1.196 11 Q HN 0.431 nan 8.270 nan 0.000 0.504 12 I N 1.771 122.324 120.570 -0.029 0.000 2.354 12 I HA 0.420 4.593 4.170 0.005 0.000 0.292 12 I C 0.502 176.602 176.117 -0.029 0.000 0.989 12 I CA -0.783 60.495 61.300 -0.037 0.000 1.188 12 I CB 1.531 39.498 38.000 -0.055 0.000 1.342 12 I HN 0.509 nan 8.210 nan 0.000 0.457 13 A N 4.479 127.285 122.820 -0.024 0.000 2.536 13 A HA 0.305 4.628 4.320 0.005 0.000 0.234 13 A C 1.384 178.958 177.584 -0.016 0.000 1.076 13 A CA 0.617 52.646 52.037 -0.015 0.000 0.769 13 A CB 0.249 19.244 19.000 -0.008 0.000 1.020 13 A HN 0.964 nan 8.150 nan 0.000 0.508 14 A N 0.688 123.502 122.820 -0.010 0.000 2.016 14 A HA 0.068 4.391 4.320 0.005 0.000 0.217 14 A C 2.118 179.701 177.584 -0.000 0.000 1.162 14 A CA 1.722 53.754 52.037 -0.008 0.000 0.662 14 A CB -0.712 18.284 19.000 -0.006 0.000 0.812 14 A HN 1.576 nan 8.150 nan 0.000 0.450 15 S N -0.371 115.333 115.700 0.007 0.000 2.603 15 S HA 0.497 4.970 4.470 0.005 0.000 0.220 15 S C 0.931 175.550 174.600 0.032 0.000 0.967 15 S CA 0.236 58.447 58.200 0.019 0.000 0.920 15 S CB -0.543 62.670 63.200 0.022 0.000 0.773 15 S HN 0.751 nan 8.310 nan 0.000 0.529 16 A N 1.905 124.734 122.820 0.014 0.000 2.386 16 A HA 0.555 4.878 4.320 0.005 0.000 0.248 16 A C -0.451 177.151 177.584 0.029 0.000 1.082 16 A CA -0.397 51.645 52.037 0.008 0.000 0.789 16 A CB -0.097 18.880 19.000 -0.038 0.000 1.025 16 A HN 0.520 nan 8.150 nan 0.000 0.490 17 F N 3.356 123.210 119.950 -0.161 0.000 2.427 17 F HA 0.597 5.126 4.527 0.004 0.000 0.346 17 F C -0.788 174.805 175.800 -0.344 0.000 1.120 17 F CA -1.701 56.149 58.000 -0.250 0.000 1.033 17 F CB 1.020 39.834 39.000 -0.310 0.000 1.126 17 F HN 0.293 nan 8.300 nan 0.000 0.462 18 I N 7.015 127.025 120.570 -0.933 0.000 2.405 18 I HA 0.363 4.536 4.170 0.005 0.000 0.280 18 I C 0.647 176.027 176.117 -1.228 0.000 1.027 18 I CA -0.622 60.112 61.300 -0.943 0.000 1.161 18 I CB 0.286 38.012 38.000 -0.457 0.000 1.300 18 I HN 0.781 nan 8.210 nan 0.000 0.463 19 A N 6.205 127.996 122.820 -1.715 0.000 2.407 19 A HA 0.119 4.442 4.320 0.005 0.000 0.257 19 A C 0.389 177.563 177.584 -0.684 0.000 1.131 19 A CA -0.036 51.167 52.037 -1.390 0.000 0.803 19 A CB 0.185 18.139 19.000 -1.745 0.000 1.083 19 A HN 0.665 nan 8.150 nan 0.000 0.512 20 D N -1.443 118.697 120.400 -0.433 0.000 2.354 20 D HA 0.336 4.979 4.640 0.005 0.000 0.247 20 D C -0.382 175.829 176.300 -0.147 0.000 1.138 20 D CA 0.430 54.254 54.000 -0.294 0.000 0.958 20 D CB 0.182 40.728 40.800 -0.422 0.000 1.144 20 D HN 0.455 nan 8.370 nan 0.000 0.458 21 Y N -2.247 118.095 120.300 0.070 0.000 4.079 21 Y HA -0.225 4.328 4.550 0.005 0.000 0.223 21 Y C 0.016 175.929 175.900 0.022 0.000 1.155 21 Y CA -0.005 58.134 58.100 0.065 0.000 1.805 21 Y CB -2.261 36.272 38.460 0.122 0.000 1.571 21 Y HN 0.041 nan 8.280 nan 0.000 0.654 22 V N 0.187 120.128 119.914 0.045 0.000 2.617 22 V HA 0.645 4.768 4.120 0.005 0.000 0.298 22 V C 0.609 176.697 176.094 -0.011 0.000 1.048 22 V CA -0.386 61.900 62.300 -0.024 0.000 0.964 22 V CB 2.164 33.887 31.823 -0.168 0.000 1.004 22 V HN 0.250 nan 8.190 nan 0.000 0.466 23 T N 5.572 120.128 114.554 0.003 0.000 2.881 23 T HA 0.662 5.015 4.350 0.005 0.000 0.291 23 T C -0.639 174.069 174.700 0.014 0.000 0.990 23 T CA -0.121 61.996 62.100 0.030 0.000 0.976 23 T CB 0.816 69.729 68.868 0.075 0.000 0.970 23 T HN 0.375 nan 8.240 nan 0.000 0.438 24 I N 3.357 123.934 120.570 0.011 0.000 2.466 24 I HA 0.582 4.754 4.170 0.005 0.000 0.289 24 I C 0.245 176.394 176.117 0.054 0.000 1.026 24 I CA -0.687 60.618 61.300 0.007 0.000 1.078 24 I CB 2.284 40.264 38.000 -0.034 0.000 1.249 24 I HN 0.699 nan 8.210 nan 0.000 0.429 25 T N 1.559 116.154 114.554 0.068 0.000 2.883 25 T HA 0.838 5.191 4.350 0.005 0.000 0.296 25 T C 0.313 175.064 174.700 0.085 0.000 1.117 25 T CA -0.029 62.141 62.100 0.117 0.000 1.006 25 T CB 1.802 70.760 68.868 0.150 0.000 1.191 25 T HN 1.178 nan 8.240 nan 0.000 0.508 26 G N 1.596 110.477 108.800 0.135 0.000 2.564 26 G HA2 -0.229 3.734 3.960 0.005 0.000 0.273 26 G HA3 -0.229 3.734 3.960 0.005 0.000 0.273 26 G C -0.194 174.754 174.900 0.080 0.000 1.242 26 G CA 0.378 45.562 45.100 0.141 0.000 0.951 26 G HN 1.137 nan 8.290 nan 0.000 0.564 27 D N 0.801 121.240 120.400 0.065 0.000 2.541 27 D HA 0.411 5.054 4.640 0.005 0.000 0.231 27 D C 0.047 176.352 176.300 0.008 0.000 1.163 27 D CA 0.278 54.298 54.000 0.033 0.000 1.077 27 D CB -0.304 40.513 40.800 0.029 0.000 1.110 27 D HN 0.492 nan 8.370 nan 0.000 0.499 28 V N 3.221 123.139 119.914 0.007 0.000 2.577 28 V HA 0.355 4.477 4.120 0.005 0.000 0.303 28 V C -0.107 175.980 176.094 -0.011 0.000 1.042 28 V CA -0.912 61.383 62.300 -0.008 0.000 0.872 28 V CB 2.282 34.099 31.823 -0.009 0.000 0.998 28 V HN 0.059 nan 8.190 nan 0.000 0.423 29 V N 6.341 126.245 119.914 -0.016 0.000 2.409 29 V HA 0.555 4.677 4.120 0.005 0.000 0.291 29 V C -0.396 175.685 176.094 -0.022 0.000 1.020 29 V CA -0.364 61.926 62.300 -0.017 0.000 0.848 29 V CB 1.826 33.642 31.823 -0.013 0.000 0.990 29 V HN 0.697 nan 8.190 nan 0.000 0.430 30 I N 4.085 124.639 120.570 -0.026 0.000 2.418 30 I HA 0.522 4.695 4.170 0.005 0.000 0.287 30 I C 1.046 177.149 176.117 -0.022 0.000 1.008 30 I CA -0.314 60.968 61.300 -0.031 0.000 1.104 30 I CB 1.817 39.788 38.000 -0.048 0.000 1.264 30 I HN 0.714 nan 8.210 nan 0.000 0.438 31 G N 4.088 112.879 108.800 -0.014 0.000 2.631 31 G HA2 0.125 4.087 3.960 0.005 0.000 0.271 31 G HA3 0.125 4.087 3.960 0.005 0.000 0.271 31 G C -0.180 174.720 174.900 0.000 0.000 1.302 31 G CA -0.250 44.847 45.100 -0.005 0.000 1.002 31 G HN 0.575 nan 8.290 nan 0.000 0.519 32 E N -0.243 119.962 120.200 0.008 0.000 2.384 32 E HA 0.193 4.545 4.350 0.005 0.000 0.266 32 E C 0.756 177.373 176.600 0.028 0.000 1.012 32 E CA 0.439 56.848 56.400 0.015 0.000 0.901 32 E CB 0.253 29.962 29.700 0.015 0.000 0.967 32 E HN 0.612 nan 8.360 nan 0.000 0.435 33 E N 0.438 120.660 120.200 0.036 0.000 3.426 33 E HA -0.282 4.071 4.350 0.005 0.000 0.291 33 E C -0.356 176.291 176.600 0.078 0.000 0.898 33 E CA 0.953 57.389 56.400 0.060 0.000 0.970 33 E CB -1.471 28.267 29.700 0.063 0.000 1.489 33 E HN 0.473 nan 8.360 nan 0.000 0.461 34 T N 1.044 115.629 114.554 0.052 0.000 2.918 34 T HA 0.278 4.630 4.350 0.005 0.000 0.302 34 T C 0.219 174.946 174.700 0.047 0.000 1.045 34 T CA 0.328 62.459 62.100 0.051 0.000 1.114 34 T CB 1.056 69.931 68.868 0.012 0.000 0.965 34 T HN 0.249 nan 8.240 nan 0.000 0.540 35 S N 2.583 118.327 115.700 0.073 0.000 2.532 35 S HA 0.635 5.108 4.470 0.005 0.000 0.299 35 S C -0.858 173.623 174.600 -0.199 0.000 1.105 35 S CA -1.023 57.160 58.200 -0.028 0.000 1.018 35 S CB 0.948 64.277 63.200 0.215 0.000 1.021 35 S HN 0.435 nan 8.310 nan 0.000 0.483 36 I N 2.913 123.173 120.570 -0.517 0.000 2.354 36 I HA 0.359 4.531 4.170 0.005 0.000 0.286 36 I C -0.710 174.966 176.117 -0.735 0.000 1.007 36 I CA -0.699 60.342 61.300 -0.431 0.000 1.167 36 I CB 0.154 37.936 38.000 -0.363 0.000 1.320 36 I HN 0.791 nan 8.210 nan 0.000 0.458 37 W N 4.909 126.060 121.300 -0.249 0.000 2.141 37 W HA 0.409 5.071 4.660 0.003 0.000 0.354 37 W C 0.344 176.721 176.519 -0.236 0.000 1.297 37 W CA -0.306 56.877 57.345 -0.271 0.000 1.380 37 W CB 0.096 29.545 29.460 -0.019 0.000 1.168 37 W HN 0.191 nan 8.180 nan 0.000 0.639 38 F N 2.741 122.828 119.950 0.228 0.000 2.517 38 F HA -0.255 4.275 4.527 0.005 0.000 0.398 38 F C 1.414 177.311 175.800 0.162 0.000 1.005 38 F CA 0.988 59.089 58.000 0.168 0.000 1.221 38 F CB -0.300 38.837 39.000 0.229 0.000 0.936 38 F HN 0.463 nan 8.300 nan 0.000 0.557 39 N N -0.056 118.844 118.700 0.333 0.000 2.753 39 N HA -0.210 4.533 4.740 0.005 0.000 0.251 39 N C -0.070 175.521 175.510 0.135 0.000 1.097 39 N CA 1.029 54.223 53.050 0.239 0.000 0.786 39 N CB -1.161 37.463 38.487 0.227 0.000 1.137 39 N HN 0.554 nan 8.380 nan 0.000 0.566 40 T N 0.900 115.507 114.554 0.089 0.000 2.897 40 T HA 0.413 4.765 4.350 0.005 0.000 0.294 40 T C 0.529 175.240 174.700 0.018 0.000 1.004 40 T CA -0.189 61.939 62.100 0.047 0.000 1.106 40 T CB 2.197 71.078 68.868 0.021 0.000 0.949 40 T HN -0.082 nan 8.240 nan 0.000 0.520 41 V N 4.940 124.864 119.914 0.016 0.000 2.495 41 V HA 0.516 4.638 4.120 0.005 0.000 0.298 41 V C -0.196 175.895 176.094 -0.005 0.000 1.031 41 V CA -0.712 61.590 62.300 0.004 0.000 0.871 41 V CB 1.502 33.324 31.823 -0.002 0.000 0.988 41 V HN 0.761 nan 8.190 nan 0.000 0.432 42 I N 5.210 125.775 120.570 -0.007 0.000 2.521 42 I HA 0.465 4.638 4.170 0.005 0.000 0.277 42 I C -0.083 176.039 176.117 0.008 0.000 1.054 42 I CA -0.390 60.907 61.300 -0.005 0.000 1.117 42 I CB 1.301 39.290 38.000 -0.020 0.000 1.217 42 I HN 0.441 nan 8.210 nan 0.000 0.469 43 R N 3.872 124.387 120.500 0.025 0.000 2.215 43 R HA 0.429 4.772 4.340 0.005 0.000 0.337 43 R C 0.606 176.950 176.300 0.074 0.000 1.010 43 R CA -0.359 55.761 56.100 0.034 0.000 0.871 43 R CB 1.495 31.776 30.300 -0.032 0.000 1.134 43 R HN 0.757 nan 8.270 nan 0.000 0.477 44 G N 2.477 111.276 108.800 -0.003 0.000 4.126 44 G HA2 0.014 3.977 3.960 0.005 0.000 0.282 44 G HA3 0.014 3.977 3.960 0.005 0.000 0.282 44 G C -0.027 174.819 174.900 -0.090 0.000 1.221 44 G CA -0.473 44.603 45.100 -0.040 0.000 1.527 44 G HN 0.656 nan 8.290 nan 0.000 0.612 45 D N -0.435 119.842 120.400 -0.206 0.000 2.462 45 D HA 0.106 4.749 4.640 0.005 0.000 0.221 45 D C 1.175 177.270 176.300 -0.341 0.000 1.173 45 D CA -0.196 53.482 54.000 -0.537 0.000 0.831 45 D CB 0.680 40.807 40.800 -1.121 0.000 1.001 45 D HN 0.174 nan 8.370 nan 0.000 0.499 46 V N -0.834 118.951 119.914 -0.215 0.000 3.165 46 V HA 0.671 4.794 4.120 0.005 0.000 0.231 46 V C 0.589 176.611 176.094 -0.120 0.000 1.365 46 V CA 0.579 62.775 62.300 -0.173 0.000 1.286 46 V CB 0.763 32.401 31.823 -0.308 0.000 1.081 46 V HN 0.437 nan 8.190 nan 0.000 0.477 47 A N -0.244 122.490 122.820 -0.143 0.000 2.610 47 A HA 0.804 5.127 4.320 0.005 0.000 0.291 47 A C -3.208 174.326 177.584 -0.083 0.000 1.086 47 A CA -1.297 50.683 52.037 -0.094 0.000 0.677 47 A CB 1.017 19.952 19.000 -0.108 0.000 1.278 47 A HN 0.064 nan 8.150 nan 0.000 0.414 48 P HA 0.313 nan 4.420 nan 0.000 0.267 48 P C -0.492 176.776 177.300 -0.052 0.000 1.200 48 P CA 0.534 63.611 63.100 -0.040 0.000 0.772 48 P CB 0.575 32.260 31.700 -0.026 0.000 0.855 49 T N 1.897 116.426 114.554 -0.041 0.000 2.890 49 T HA 0.413 4.766 4.350 0.005 0.000 0.295 49 T C -0.796 173.886 174.700 -0.030 0.000 0.993 49 T CA -0.362 61.712 62.100 -0.043 0.000 0.979 49 T CB 0.692 69.533 68.868 -0.045 0.000 0.967 49 T HN -0.024 nan 8.240 nan 0.000 0.441 50 V N 5.321 125.217 119.914 -0.029 0.000 2.444 50 V HA 0.559 4.682 4.120 0.005 0.000 0.294 50 V C -0.447 175.634 176.094 -0.022 0.000 1.022 50 V CA -0.777 61.510 62.300 -0.022 0.000 0.850 50 V CB 1.498 33.311 31.823 -0.018 0.000 0.992 50 V HN 0.806 nan 8.190 nan 0.000 0.426 51 I N 3.906 124.463 120.570 -0.021 0.000 2.389 51 I HA 0.569 4.742 4.170 0.005 0.000 0.288 51 I C 1.116 177.225 176.117 -0.014 0.000 0.999 51 I CA -0.267 61.021 61.300 -0.020 0.000 1.129 51 I CB 1.852 39.836 38.000 -0.026 0.000 1.288 51 I HN 0.710 nan 8.210 nan 0.000 0.444 52 G N 5.484 114.279 108.800 -0.009 0.000 2.468 52 G HA2 0.119 4.082 3.960 0.005 0.000 0.264 52 G HA3 0.119 4.082 3.960 0.005 0.000 0.264 52 G C 0.028 174.930 174.900 0.003 0.000 1.460 52 G CA -0.480 44.619 45.100 -0.003 0.000 1.060 52 G HN 0.603 nan 8.290 nan 0.000 0.543 53 N N -0.215 118.491 118.700 0.010 0.000 2.508 53 N HA 0.258 5.001 4.740 0.005 0.000 0.285 53 N C 0.214 175.742 175.510 0.029 0.000 1.144 53 N CA -0.373 52.688 53.050 0.019 0.000 0.978 53 N CB 1.013 39.512 38.487 0.019 0.000 1.180 53 N HN 0.507 nan 8.380 nan 0.000 0.484 54 R N -1.274 119.252 120.500 0.044 0.000 3.502 54 R HA -0.146 4.197 4.340 0.005 0.000 0.266 54 R C -0.654 175.685 176.300 0.065 0.000 1.077 54 R CA 0.188 56.327 56.100 0.065 0.000 0.718 54 R CB -1.891 28.446 30.300 0.062 0.000 1.120 54 R HN 0.262 nan 8.270 nan 0.000 0.457 55 V N 1.061 121.005 119.914 0.050 0.000 2.837 55 V HA 0.332 4.455 4.120 0.005 0.000 0.310 55 V C 0.386 176.515 176.094 0.058 0.000 1.059 55 V CA -0.434 61.885 62.300 0.033 0.000 1.004 55 V CB 1.978 33.805 31.823 0.007 0.000 1.045 55 V HN 0.525 nan 8.190 nan 0.000 0.465 56 N N 2.014 120.729 118.700 0.025 0.000 2.371 56 N HA 0.524 5.266 4.740 0.005 0.000 0.291 56 N C -1.507 173.987 175.510 -0.026 0.000 1.053 56 N CA -0.730 52.353 53.050 0.056 0.000 0.870 56 N CB 1.628 40.115 38.487 0.000 0.000 1.503 56 N HN 0.331 nan 8.380 nan 0.000 0.485 57 I N 1.644 122.256 120.570 0.071 0.000 2.371 57 I HA 0.246 4.419 4.170 0.005 0.000 0.282 57 I C 0.354 176.551 176.117 0.134 0.000 1.031 57 I CA -0.344 60.972 61.300 0.027 0.000 1.180 57 I CB 0.502 38.507 38.000 0.008 0.000 1.336 57 I HN 0.676 nan 8.210 nan 0.000 0.467 58 Q N 3.615 123.380 119.800 -0.059 0.000 2.492 58 Q HA 0.090 4.432 4.340 0.005 0.000 0.238 58 Q C -0.109 175.971 176.000 0.132 0.000 1.045 58 Q CA -0.334 55.416 55.803 -0.088 0.000 0.934 58 Q CB 0.914 29.347 28.738 -0.509 0.000 1.276 58 Q HN 0.458 nan 8.270 nan 0.000 0.521 59 D N 2.441 123.015 120.400 0.291 0.000 2.703 59 D HA -0.201 4.442 4.640 0.005 0.000 0.225 59 D C 0.049 176.486 176.300 0.228 0.000 1.119 59 D CA 0.615 54.819 54.000 0.340 0.000 0.845 59 D CB 0.178 41.220 40.800 0.403 0.000 1.182 59 D HN 0.563 nan 8.370 nan 0.000 0.493 60 N N 0.519 119.333 118.700 0.190 0.000 2.735 60 N HA -0.170 4.572 4.740 0.005 0.000 0.248 60 N C -0.888 174.675 175.510 0.089 0.000 1.083 60 N CA 0.610 53.736 53.050 0.127 0.000 0.703 60 N CB -0.732 37.824 38.487 0.114 0.000 1.005 60 N HN 0.261 nan 8.380 nan 0.000 0.550 61 S N 0.135 115.880 115.700 0.075 0.000 2.687 61 S HA 0.724 5.196 4.470 0.005 0.000 0.283 61 S C 0.605 175.225 174.600 0.034 0.000 1.170 61 S CA -0.461 57.766 58.200 0.045 0.000 1.008 61 S CB 1.933 65.149 63.200 0.026 0.000 1.026 61 S HN 0.209 nan 8.310 nan 0.000 0.541 62 I N 2.091 122.679 120.570 0.029 0.000 2.447 62 I HA 0.374 4.546 4.170 0.005 0.000 0.287 62 I C -1.601 174.537 176.117 0.035 0.000 1.023 62 I CA -0.615 60.701 61.300 0.027 0.000 1.083 62 I CB 1.505 39.525 38.000 0.033 0.000 1.245 62 I HN 0.230 nan 8.210 nan 0.000 0.434 63 L N 6.560 127.798 121.223 0.024 0.000 2.356 63 L HA 0.587 4.930 4.340 0.005 0.000 0.277 63 L C -0.338 176.559 176.870 0.046 0.000 0.996 63 L CA -0.171 54.678 54.840 0.016 0.000 0.822 63 L CB 1.229 43.283 42.059 -0.009 0.000 1.256 63 L HN 0.586 nan 8.230 nan 0.000 0.413 64 H N 1.249 120.202 119.070 -0.195 0.000 2.928 64 H HA 0.698 5.257 4.556 0.005 0.000 0.285 64 H C -1.477 173.519 175.328 -0.553 0.000 1.438 64 H CA -0.746 55.108 56.048 -0.323 0.000 1.176 64 H CB 2.410 32.004 29.762 -0.281 0.000 1.864 64 H HN 0.565 nan 8.280 nan 0.000 0.567 65 Q N 0.071 119.219 119.800 -1.086 0.000 2.565 65 Q HA 0.383 4.726 4.340 0.005 0.000 0.294 65 Q C -1.293 174.369 176.000 -0.564 0.000 1.005 65 Q CA -1.012 54.342 55.803 -0.748 0.000 0.771 65 Q CB 2.283 30.774 28.738 -0.411 0.000 1.486 65 Q HN 0.619 nan 8.270 nan 0.000 0.422 66 S N -1.234 114.349 115.700 -0.195 0.000 2.621 66 S HA 0.810 5.282 4.470 0.005 0.000 0.302 66 S C -2.623 171.937 174.600 -0.067 0.000 1.093 66 S CA -1.873 56.312 58.200 -0.025 0.000 1.017 66 S CB 1.036 64.291 63.200 0.091 0.000 1.077 66 S HN 0.322 nan 8.310 nan 0.000 0.517 67 P HA 0.158 nan 4.420 nan 0.000 0.260 67 P C -0.203 177.081 177.300 -0.026 0.000 1.172 67 P CA 0.760 63.841 63.100 -0.031 0.000 0.760 67 P CB -0.409 31.285 31.700 -0.010 0.000 0.773 68 N N 0.393 119.075 118.700 -0.030 0.000 2.909 68 N HA -0.222 4.521 4.740 0.005 0.000 0.242 68 N C -0.681 174.813 175.510 -0.027 0.000 0.975 68 N CA 0.727 53.763 53.050 -0.023 0.000 0.921 68 N CB -1.813 36.666 38.487 -0.013 0.000 1.112 68 N HN 0.552 nan 8.380 nan 0.000 0.581 69 N N 1.117 119.794 118.700 -0.039 0.000 2.621 69 N HA 0.260 5.003 4.740 0.005 0.000 0.237 69 N C -2.772 172.702 175.510 -0.060 0.000 0.997 69 N CA -1.381 51.646 53.050 -0.038 0.000 0.918 69 N CB 1.383 39.855 38.487 -0.025 0.000 1.122 69 N HN 0.065 nan 8.380 nan 0.000 0.510 70 P HA 0.020 nan 4.420 nan 0.000 0.274 70 P C -0.801 176.463 177.300 -0.059 0.000 1.231 70 P CA -0.528 62.538 63.100 -0.057 0.000 0.790 70 P CB 1.201 32.878 31.700 -0.039 0.000 0.951 71 L N 4.203 125.383 121.223 -0.072 0.000 2.260 71 L HA 0.363 4.706 4.340 0.005 0.000 0.289 71 L C -0.578 176.265 176.870 -0.044 0.000 1.057 71 L CA -0.191 54.611 54.840 -0.065 0.000 0.811 71 L CB -0.338 41.670 42.059 -0.085 0.000 1.184 71 L HN 0.181 nan 8.230 nan 0.000 0.429 72 I N 7.173 127.724 120.570 -0.033 0.000 2.436 72 I HA 0.387 4.559 4.170 0.005 0.000 0.289 72 I C -0.461 175.643 176.117 -0.023 0.000 1.010 72 I CA -0.366 60.919 61.300 -0.025 0.000 1.098 72 I CB 1.642 39.630 38.000 -0.020 0.000 1.266 72 I HN 0.546 nan 8.210 nan 0.000 0.434 73 I N 5.546 126.103 120.570 -0.022 0.000 2.493 73 I HA 0.273 4.446 4.170 0.005 0.000 0.279 73 I C 0.399 176.507 176.117 -0.016 0.000 1.045 73 I CA -0.470 60.817 61.300 -0.022 0.000 1.106 73 I CB 1.533 39.517 38.000 -0.026 0.000 1.216 73 I HN 0.541 nan 8.210 nan 0.000 0.459 74 E N 3.749 123.941 120.200 -0.013 0.000 2.421 74 E HA 0.138 4.491 4.350 0.005 0.000 0.253 74 E C -0.591 176.007 176.600 -0.003 0.000 1.277 74 E CA -0.800 55.596 56.400 -0.007 0.000 0.968 74 E CB 0.733 30.431 29.700 -0.004 0.000 1.040 74 E HN 0.383 nan 8.360 nan 0.000 0.512 75 D N -0.087 120.315 120.400 0.002 0.000 2.478 75 D HA 0.047 4.690 4.640 0.005 0.000 0.234 75 D C 0.972 177.278 176.300 0.011 0.000 1.154 75 D CA 1.244 55.249 54.000 0.008 0.000 0.874 75 D CB 0.456 41.263 40.800 0.012 0.000 1.198 75 D HN 0.739 nan 8.370 nan 0.000 0.455 76 G N 0.563 109.374 108.800 0.018 0.000 2.187 76 G HA2 -0.270 3.692 3.960 0.005 0.000 0.261 76 G HA3 -0.270 3.692 3.960 0.005 0.000 0.261 76 G C 0.414 175.319 174.900 0.009 0.000 1.000 76 G CA 0.401 45.515 45.100 0.023 0.000 0.718 76 G HN 0.463 nan 8.290 nan 0.000 0.519 77 V N 0.446 120.356 119.914 -0.007 0.000 2.775 77 V HA 0.553 4.676 4.120 0.005 0.000 0.299 77 V C 0.848 176.909 176.094 -0.056 0.000 1.062 77 V CA 0.512 62.793 62.300 -0.032 0.000 1.063 77 V CB 1.667 33.467 31.823 -0.038 0.000 0.994 77 V HN 0.285 nan 8.190 nan 0.000 0.483 78 T N 3.835 118.331 114.554 -0.097 0.000 2.792 78 T HA 0.476 4.829 4.350 0.005 0.000 0.280 78 T C -0.802 173.779 174.700 -0.198 0.000 0.990 78 T CA -0.255 61.749 62.100 -0.159 0.000 0.960 78 T CB 1.478 70.249 68.868 -0.163 0.000 0.939 78 T HN 0.539 nan 8.240 nan 0.000 0.439 79 V N 3.950 123.735 119.914 -0.215 0.000 2.443 79 V HA 0.800 4.922 4.120 0.005 0.000 0.293 79 V C 0.559 176.495 176.094 -0.263 0.000 1.021 79 V CA -0.288 61.895 62.300 -0.196 0.000 0.848 79 V CB 0.964 32.713 31.823 -0.123 0.000 0.998 79 V HN 0.965 nan 8.190 nan 0.000 0.424 80 G N 5.011 113.646 108.800 -0.275 0.000 2.712 80 G HA2 0.167 4.130 3.960 0.005 0.000 0.258 80 G HA3 0.167 4.130 3.960 0.005 0.000 0.258 80 G C -0.016 174.710 174.900 -0.290 0.000 1.241 80 G CA -0.417 44.465 45.100 -0.363 0.000 0.923 80 G HN 0.887 nan 8.290 nan 0.000 0.548 81 H N -0.447 118.585 119.070 -0.063 0.000 2.972 81 H HA 0.011 4.571 4.556 0.006 0.000 0.343 81 H C 0.682 176.007 175.328 -0.006 0.000 1.054 81 H CA 0.806 56.842 56.048 -0.020 0.000 1.412 81 H CB 0.383 30.143 29.762 -0.003 0.000 1.385 81 H HN 0.645 nan 8.280 nan 0.000 0.600 82 Q N -0.042 119.836 119.800 0.129 0.000 2.451 82 Q HA -0.163 4.180 4.340 0.005 0.000 0.305 82 Q C -1.085 174.941 176.000 0.043 0.000 1.345 82 Q CA 0.046 55.897 55.803 0.080 0.000 0.854 82 Q CB -0.713 28.073 28.738 0.081 0.000 1.162 82 Q HN 0.343 nan 8.270 nan 0.000 0.440 83 V N 0.942 120.868 119.914 0.021 0.000 2.713 83 V HA 0.502 4.624 4.120 0.005 0.000 0.307 83 V C 0.483 176.589 176.094 0.019 0.000 1.052 83 V CA -0.460 61.843 62.300 0.006 0.000 0.967 83 V CB 1.948 33.755 31.823 -0.027 0.000 1.019 83 V HN 0.249 nan 8.190 nan 0.000 0.459 84 I N 4.663 125.248 120.570 0.026 0.000 2.355 84 I HA 0.408 4.581 4.170 0.005 0.000 0.288 84 I C -0.778 175.374 176.117 0.058 0.000 0.999 84 I CA -0.246 61.084 61.300 0.051 0.000 1.163 84 I CB 1.258 39.294 38.000 0.060 0.000 1.316 84 I HN 0.297 nan 8.210 nan 0.000 0.454 85 L N 6.359 127.618 121.223 0.060 0.000 2.298 85 L HA 0.429 4.771 4.340 0.005 0.000 0.284 85 L C -0.323 176.594 176.870 0.079 0.000 1.013 85 L CA -0.479 54.391 54.840 0.050 0.000 0.824 85 L CB 1.028 43.091 42.059 0.007 0.000 1.221 85 L HN 0.562 nan 8.230 nan 0.000 0.418 86 H N 3.468 122.542 119.070 0.007 0.000 2.786 86 H HA 0.162 4.721 4.556 0.005 0.000 0.284 86 H C -0.009 175.309 175.328 -0.017 0.000 1.104 86 H CA -0.119 55.934 56.048 0.008 0.000 1.339 86 H CB 1.376 31.150 29.762 0.020 0.000 1.427 86 H HN 0.761 nan 8.280 nan 0.000 0.497 87 S N 1.477 117.116 115.700 -0.102 0.000 3.641 87 S HA -0.205 4.268 4.470 0.005 0.000 0.346 87 S C 0.465 175.059 174.600 -0.010 0.000 1.074 87 S CA 0.647 58.810 58.200 -0.062 0.000 1.026 87 S CB -1.252 61.930 63.200 -0.029 0.000 0.908 87 S HN 0.829 nan 8.310 nan 0.000 0.479 88 A N 0.752 123.568 122.820 -0.006 0.000 2.286 88 A HA 0.733 5.056 4.320 0.005 0.000 0.286 88 A C 0.246 177.823 177.584 -0.012 0.000 1.097 88 A CA -0.372 51.666 52.037 0.001 0.000 0.821 88 A CB 0.424 19.428 19.000 0.007 0.000 1.076 88 A HN 0.395 nan 8.150 nan 0.000 0.490 89 I N 2.583 123.148 120.570 -0.008 0.000 2.371 89 I HA 0.238 4.410 4.170 0.005 0.000 0.282 89 I C -0.570 175.541 176.117 -0.010 0.000 1.031 89 I CA -0.328 60.965 61.300 -0.011 0.000 1.180 89 I CB 0.718 38.713 38.000 -0.007 0.000 1.336 89 I HN 0.223 nan 8.210 nan 0.000 0.467 90 V N 7.002 126.907 119.914 -0.015 0.000 2.294 90 V HA 0.377 4.500 4.120 0.005 0.000 0.272 90 V C 0.686 176.771 176.094 -0.014 0.000 1.027 90 V CA -0.862 61.428 62.300 -0.017 0.000 0.823 90 V CB 1.013 32.819 31.823 -0.028 0.000 1.030 90 V HN 0.595 nan 8.190 nan 0.000 0.457 91 R N 2.942 123.437 120.500 -0.008 0.000 2.784 91 R HA 0.140 4.483 4.340 0.005 0.000 0.266 91 R C 0.614 176.911 176.300 -0.004 0.000 1.044 91 R CA -0.077 56.020 56.100 -0.004 0.000 1.151 91 R CB 0.209 30.510 30.300 0.001 0.000 1.037 91 R HN 0.673 nan 8.270 nan 0.000 0.478 92 K N 2.309 122.709 120.400 0.000 0.000 2.543 92 K HA -0.290 4.033 4.320 0.005 0.000 0.279 92 K C -0.356 176.248 176.600 0.006 0.000 1.001 92 K CA 0.780 57.069 56.287 0.003 0.000 1.088 92 K CB 0.123 32.627 32.500 0.007 0.000 0.863 92 K HN 0.620 nan 8.250 nan 0.000 0.488 93 N N -0.466 118.237 118.700 0.005 0.000 2.863 93 N HA -0.215 4.528 4.740 0.005 0.000 0.245 93 N C -0.578 174.934 175.510 0.003 0.000 1.001 93 N CA 1.308 54.364 53.050 0.010 0.000 0.901 93 N CB -1.515 36.986 38.487 0.022 0.000 1.124 93 N HN 0.688 nan 8.380 nan 0.000 0.582 94 A N 0.238 123.050 122.820 -0.013 0.000 2.327 94 A HA 0.629 4.951 4.320 0.005 0.000 0.255 94 A C 0.379 177.910 177.584 -0.087 0.000 1.099 94 A CA -0.107 51.912 52.037 -0.030 0.000 0.801 94 A CB 0.564 19.546 19.000 -0.031 0.000 1.062 94 A HN 0.316 nan 8.150 nan 0.000 0.496 95 L N 1.214 122.335 121.223 -0.169 0.000 2.409 95 L HA 0.507 4.850 4.340 0.005 0.000 0.272 95 L C -1.488 175.140 176.870 -0.403 0.000 0.980 95 L CA -0.757 53.889 54.840 -0.323 0.000 0.826 95 L CB 1.407 43.168 42.059 -0.496 0.000 1.268 95 L HN 0.534 nan 8.230 nan 0.000 0.407 96 I N 4.615 125.000 120.570 -0.308 0.000 2.312 96 I HA 0.324 4.497 4.170 0.005 0.000 0.290 96 I C 1.044 177.003 176.117 -0.264 0.000 1.008 96 I CA -0.277 60.878 61.300 -0.242 0.000 1.226 96 I CB 0.808 38.722 38.000 -0.144 0.000 1.371 96 I HN 0.686 nan 8.210 nan 0.000 0.468 97 G N 7.350 116.000 108.800 -0.251 0.000 2.414 97 G HA2 0.222 4.185 3.960 0.005 0.000 0.236 97 G HA3 0.222 4.185 3.960 0.005 0.000 0.236 97 G C 0.578 175.427 174.900 -0.084 0.000 1.293 97 G CA -0.605 44.401 45.100 -0.157 0.000 0.869 97 G HN 0.756 nan 8.290 nan 0.000 0.556 98 M N 1.589 121.157 119.600 -0.052 0.000 2.250 98 M HA 0.384 4.867 4.480 0.005 0.000 0.337 98 M C 1.171 177.487 176.300 0.026 0.000 1.161 98 M CA 0.943 56.241 55.300 -0.003 0.000 1.088 98 M CB 0.258 32.911 32.600 0.088 0.000 1.639 98 M HN 1.501 nan 8.290 nan 0.000 0.447 99 G N 2.314 111.133 108.800 0.033 0.000 2.155 99 G HA2 -0.219 3.743 3.960 0.005 0.000 0.257 99 G HA3 -0.219 3.743 3.960 0.005 0.000 0.257 99 G C -0.049 174.862 174.900 0.019 0.000 0.983 99 G CA 0.358 45.477 45.100 0.032 0.000 0.676 99 G HN 0.892 nan 8.290 nan 0.000 0.528 100 S N -0.551 115.152 115.700 0.006 0.000 2.646 100 S HA 0.754 5.226 4.470 0.005 0.000 0.276 100 S C 0.297 174.900 174.600 0.006 0.000 1.222 100 S CA -0.343 57.859 58.200 0.003 0.000 1.014 100 S CB 1.430 64.623 63.200 -0.012 0.000 0.991 100 S HN 0.378 nan 8.310 nan 0.000 0.533 101 I N 2.665 123.240 120.570 0.009 0.000 2.410 101 I HA 0.341 4.514 4.170 0.005 0.000 0.286 101 I C -1.053 175.073 176.117 0.015 0.000 1.009 101 I CA -0.445 60.863 61.300 0.015 0.000 1.111 101 I CB 1.238 39.244 38.000 0.011 0.000 1.262 101 I HN 0.328 nan 8.210 nan 0.000 0.443 102 I N 7.289 127.873 120.570 0.023 0.000 2.330 102 I HA 0.383 4.555 4.170 0.005 0.000 0.286 102 I C 0.241 176.386 176.117 0.046 0.000 1.025 102 I CA -0.318 60.996 61.300 0.023 0.000 1.197 102 I CB 0.895 38.903 38.000 0.012 0.000 1.358 102 I HN 0.429 nan 8.210 nan 0.000 0.467 103 L N 4.070 125.315 121.223 0.035 0.000 2.490 103 L HA 0.305 4.647 4.340 0.005 0.000 0.245 103 L C 0.679 177.583 176.870 0.057 0.000 1.185 103 L CA -0.867 54.001 54.840 0.046 0.000 0.813 103 L CB 0.424 42.489 42.059 0.009 0.000 1.233 103 L HN 0.468 nan 8.230 nan 0.000 0.489 104 D N 1.492 121.936 120.400 0.073 0.000 2.570 104 D HA -0.064 4.579 4.640 0.005 0.000 0.243 104 D C 0.497 176.817 176.300 0.033 0.000 1.171 104 D CA 0.605 54.648 54.000 0.071 0.000 0.879 104 D CB 0.258 41.106 40.800 0.080 0.000 1.143 104 D HN 0.501 nan 8.370 nan 0.000 0.511 105 R N -0.312 120.202 120.500 0.023 0.000 3.977 105 R HA -0.209 4.134 4.340 0.005 0.000 0.428 105 R C 0.289 176.595 176.300 0.009 0.000 1.079 105 R CA 0.920 57.027 56.100 0.011 0.000 1.269 105 R CB -1.837 28.468 30.300 0.009 0.000 1.856 105 R HN 0.551 nan 8.270 nan 0.000 0.551 106 A N 1.964 124.792 122.820 0.013 0.000 2.511 106 A HA 0.229 4.551 4.320 0.005 0.000 0.242 106 A C 0.242 177.830 177.584 0.006 0.000 1.069 106 A CA 0.196 52.239 52.037 0.010 0.000 0.763 106 A CB 0.308 19.315 19.000 0.013 0.000 1.001 106 A HN 0.285 nan 8.150 nan 0.000 0.498 107 E N 2.182 122.386 120.200 0.005 0.000 2.165 107 E HA 0.434 4.787 4.350 0.005 0.000 0.266 107 E C -1.194 175.409 176.600 0.004 0.000 0.889 107 E CA -0.681 55.720 56.400 0.003 0.000 0.756 107 E CB 0.738 30.440 29.700 0.003 0.000 1.131 107 E HN 0.511 nan 8.360 nan 0.000 0.411 108 I N 4.181 124.752 120.570 0.001 0.000 2.297 108 I HA 0.238 4.411 4.170 0.005 0.000 0.291 108 I C 1.112 177.231 176.117 0.004 0.000 1.033 108 I CA -0.283 61.018 61.300 0.002 0.000 1.253 108 I CB 0.271 38.267 38.000 -0.007 0.000 1.396 108 I HN 0.609 nan 8.210 nan 0.000 0.476 109 G N 5.103 113.909 108.800 0.011 0.000 2.670 109 G HA2 -0.068 3.895 3.960 0.005 0.000 0.233 109 G HA3 -0.068 3.895 3.960 0.005 0.000 0.233 109 G C 0.228 175.137 174.900 0.015 0.000 1.251 109 G CA -0.346 44.762 45.100 0.013 0.000 0.849 109 G HN 0.759 nan 8.290 nan 0.000 0.588 110 E N 0.136 120.345 120.200 0.014 0.000 2.465 110 E HA 0.287 4.640 4.350 0.005 0.000 0.260 110 E C 1.514 178.129 176.600 0.024 0.000 0.980 110 E CA 0.798 57.208 56.400 0.015 0.000 0.927 110 E CB -0.142 29.566 29.700 0.014 0.000 0.934 110 E HN 1.149 nan 8.360 nan 0.000 0.459 111 G N 2.610 111.426 108.800 0.026 0.000 2.166 111 G HA2 -0.352 3.611 3.960 0.005 0.000 0.260 111 G HA3 -0.352 3.611 3.960 0.005 0.000 0.260 111 G C 0.352 175.292 174.900 0.067 0.000 0.986 111 G CA 0.304 45.430 45.100 0.043 0.000 0.683 111 G HN 0.848 nan 8.290 nan 0.000 0.527 112 A N -0.697 122.157 122.820 0.056 0.000 2.346 112 A HA 0.706 5.029 4.320 0.005 0.000 0.252 112 A C -0.274 177.385 177.584 0.125 0.000 1.089 112 A CA 0.176 52.265 52.037 0.086 0.000 0.797 112 A CB 0.617 19.651 19.000 0.056 0.000 1.047 112 A HN 1.294 nan 8.150 nan 0.000 0.494 113 F N 1.765 121.715 119.950 -0.000 0.000 2.499 113 F HA 0.500 5.029 4.527 0.003 0.000 0.333 113 F C -0.794 175.006 175.800 -0.001 0.000 1.138 113 F CA -0.975 57.024 58.000 -0.001 0.000 0.945 113 F CB 1.163 40.164 39.000 0.001 0.000 1.181 113 F HN 0.309 nan 8.300 nan 0.000 0.435 114 I N 5.646 126.206 120.570 -0.017 0.000 2.304 114 I HA 0.273 4.446 4.170 0.005 0.000 0.291 114 I C 0.970 177.143 176.117 0.093 0.000 1.018 114 I CA -0.384 60.948 61.300 0.053 0.000 1.260 114 I CB 0.524 38.502 38.000 -0.036 0.000 1.390 114 I HN 0.678 nan 8.210 nan 0.000 0.475 115 G N 4.704 113.646 108.800 0.237 0.000 2.559 115 G HA2 0.304 4.267 3.960 0.005 0.000 0.235 115 G HA3 0.304 4.267 3.960 0.005 0.000 0.235 115 G C 0.376 175.346 174.900 0.116 0.000 1.266 115 G CA -0.270 44.976 45.100 0.244 0.000 0.847 115 G HN 0.851 nan 8.290 nan 0.000 0.583 116 A N 0.146 123.037 122.820 0.119 0.000 2.531 116 A HA 0.519 4.842 4.320 0.005 0.000 0.236 116 A C 1.744 179.359 177.584 0.051 0.000 1.062 116 A CA 1.147 53.224 52.037 0.068 0.000 0.760 116 A CB -0.326 18.722 19.000 0.079 0.000 0.995 116 A HN 2.663 nan 8.150 nan 0.000 0.501 117 G N 1.623 110.445 108.800 0.036 0.000 2.168 117 G HA2 -0.211 3.752 3.960 0.005 0.000 0.257 117 G HA3 -0.211 3.752 3.960 0.005 0.000 0.257 117 G C 0.465 175.381 174.900 0.026 0.000 0.997 117 G CA 0.596 45.714 45.100 0.030 0.000 0.708 117 G HN 1.128 nan 8.290 nan 0.000 0.520 118 S N -0.957 114.758 115.700 0.026 0.000 2.652 118 S HA 0.701 5.173 4.470 0.005 0.000 0.270 118 S C 0.082 174.691 174.600 0.016 0.000 1.243 118 S CA -0.376 57.838 58.200 0.024 0.000 0.999 118 S CB 2.009 65.228 63.200 0.031 0.000 0.973 118 S HN 0.762 nan 8.310 nan 0.000 0.544 119 L N 2.391 123.623 121.223 0.014 0.000 2.372 119 L HA 0.552 4.895 4.340 0.005 0.000 0.273 119 L C -1.597 175.279 176.870 0.010 0.000 0.989 119 L CA -0.600 54.245 54.840 0.010 0.000 0.841 119 L CB 1.029 43.091 42.059 0.007 0.000 1.225 119 L HN 0.387 nan 8.230 nan 0.000 0.414 120 V N 7.213 127.133 119.914 0.010 0.000 2.334 120 V HA 0.363 4.486 4.120 0.005 0.000 0.267 120 V C -1.804 174.296 176.094 0.009 0.000 1.040 120 V CA -1.425 60.881 62.300 0.010 0.000 0.866 120 V CB 0.893 32.723 31.823 0.011 0.000 1.019 120 V HN 0.646 nan 8.190 nan 0.000 0.468 121 P HA 0.180 nan 4.420 nan 0.000 0.270 121 P C -2.725 174.579 177.300 0.005 0.000 1.223 121 P CA -1.585 61.517 63.100 0.003 0.000 0.785 121 P CB -0.078 31.623 31.700 0.002 0.000 0.923 122 P HA -0.060 nan 4.420 nan 0.000 0.261 122 P C 1.180 178.484 177.300 0.007 0.000 1.173 122 P CA 1.791 64.895 63.100 0.007 0.000 0.760 122 P CB -0.446 31.255 31.700 0.002 0.000 0.783 123 G N 1.797 110.602 108.800 0.009 0.000 2.196 123 G HA2 -0.346 3.617 3.960 0.005 0.000 0.268 123 G HA3 -0.346 3.617 3.960 0.005 0.000 0.268 123 G C 0.354 175.257 174.900 0.007 0.000 0.975 123 G CA 0.593 45.697 45.100 0.007 0.000 0.648 123 G HN 0.681 nan 8.290 nan 0.000 0.538 124 K N 1.062 121.466 120.400 0.007 0.000 2.401 124 K HA 0.443 4.766 4.320 0.005 0.000 0.278 124 K C 0.304 176.909 176.600 0.008 0.000 1.018 124 K CA 0.151 56.442 56.287 0.008 0.000 0.981 124 K CB 0.278 32.784 32.500 0.009 0.000 0.933 124 K HN 0.235 nan 8.250 nan 0.000 0.477 125 K N 5.087 125.492 120.400 0.008 0.000 2.307 125 K HA 0.336 4.659 4.320 0.005 0.000 0.263 125 K C -0.716 175.891 176.600 0.012 0.000 0.973 125 K CA -0.791 55.501 56.287 0.009 0.000 0.846 125 K CB 1.141 33.645 32.500 0.008 0.000 1.100 125 K HN 0.448 nan 8.250 nan 0.000 0.438 126 I N 5.074 125.653 120.570 0.013 0.000 2.312 126 I HA 0.241 4.413 4.170 0.005 0.000 0.290 126 I C -2.211 173.917 176.117 0.019 0.000 1.008 126 I CA -3.084 58.227 61.300 0.018 0.000 1.226 126 I CB 0.713 38.727 38.000 0.023 0.000 1.371 126 I HN 0.256 nan 8.210 nan 0.000 0.468 127 P HA 0.060 nan 4.420 nan 0.000 0.265 127 P C -2.299 175.015 177.300 0.023 0.000 1.187 127 P CA -0.587 62.524 63.100 0.018 0.000 0.766 127 P CB -0.253 31.457 31.700 0.017 0.000 0.820 128 P HA -0.109 nan 4.420 nan 0.000 0.267 128 P C -0.393 176.924 177.300 0.029 0.000 1.201 128 P CA 0.359 63.474 63.100 0.024 0.000 0.775 128 P CB -0.018 31.693 31.700 0.018 0.000 0.854 129 N N -1.248 117.474 118.700 0.038 0.000 2.698 129 N HA -0.164 4.579 4.740 0.005 0.000 0.258 129 N C -0.176 175.360 175.510 0.043 0.000 0.978 129 N CA 1.364 54.441 53.050 0.045 0.000 0.777 129 N CB -1.118 37.390 38.487 0.034 0.000 0.907 129 N HN 0.668 nan 8.380 nan 0.000 0.543 130 T N -3.224 111.362 114.554 0.055 0.000 2.887 130 T HA 0.678 5.030 4.350 0.005 0.000 0.292 130 T C -0.711 174.035 174.700 0.077 0.000 1.087 130 T CA -1.124 61.005 62.100 0.047 0.000 1.009 130 T CB 2.084 70.974 68.868 0.037 0.000 1.203 130 T HN 0.116 nan 8.240 nan 0.000 0.518 131 L N 1.309 122.564 121.223 0.054 0.000 2.305 131 L HA 0.860 5.203 4.340 0.005 0.000 0.284 131 L C -0.562 176.351 176.870 0.072 0.000 1.013 131 L CA -0.717 54.167 54.840 0.074 0.000 0.819 131 L CB 0.581 42.625 42.059 -0.024 0.000 1.227 131 L HN 1.139 nan 8.230 nan 0.000 0.417 132 A N 5.513 128.398 122.820 0.109 0.000 2.386 132 A HA 0.925 5.248 4.320 0.005 0.000 0.311 132 A C -1.435 176.201 177.584 0.087 0.000 1.068 132 A CA -0.453 51.629 52.037 0.075 0.000 0.743 132 A CB 1.445 20.481 19.000 0.059 0.000 1.258 132 A HN 1.102 nan 8.150 nan 0.000 0.429 133 L N -1.146 120.113 121.223 0.060 0.000 2.838 133 L HA 1.020 5.363 4.340 0.005 0.000 0.266 133 L C 0.069 176.962 176.870 0.038 0.000 1.040 133 L CA 0.197 55.072 54.840 0.059 0.000 0.906 133 L CB 1.065 43.165 42.059 0.069 0.000 1.501 133 L HN 2.463 nan 8.230 nan 0.000 0.407 134 G N 0.522 109.342 108.800 0.034 0.000 2.525 134 G HA2 0.158 4.121 3.960 0.005 0.000 0.685 134 G HA3 0.158 4.121 3.960 0.005 0.000 0.685 134 G C -1.249 173.662 174.900 0.020 0.000 1.290 134 G CA -0.561 44.553 45.100 0.024 0.000 0.915 134 G HN 0.883 nan 8.290 nan 0.000 0.548 135 R N 1.086 121.595 120.500 0.015 0.000 2.521 135 R HA 0.454 4.796 4.340 0.005 0.000 0.295 135 R C -2.181 174.124 176.300 0.009 0.000 1.183 135 R CA -1.215 54.891 56.100 0.011 0.000 0.957 135 R CB 2.048 32.353 30.300 0.010 0.000 1.171 135 R HN 0.654 nan 8.270 nan 0.000 0.494 136 P HA 0.236 nan 4.420 nan 0.000 0.274 136 P C -0.495 176.812 177.300 0.013 0.000 1.231 136 P CA -0.555 62.550 63.100 0.009 0.000 0.790 136 P CB 1.074 32.778 31.700 0.007 0.000 0.951 137 A N 2.990 125.820 122.820 0.016 0.000 2.477 137 A HA 0.264 4.587 4.320 0.005 0.000 0.246 137 A C 0.256 177.852 177.584 0.020 0.000 1.078 137 A CA 0.081 52.131 52.037 0.022 0.000 0.770 137 A CB -0.136 18.879 19.000 0.026 0.000 1.011 137 A HN 0.536 nan 8.150 nan 0.000 0.494 138 K N 1.768 122.181 120.400 0.022 0.000 2.422 138 K HA 0.460 4.783 4.320 0.005 0.000 0.251 138 K C -1.175 175.439 176.600 0.023 0.000 0.933 138 K CA -0.927 55.371 56.287 0.019 0.000 0.798 138 K CB 2.342 34.851 32.500 0.015 0.000 1.238 138 K HN 0.396 nan 8.250 nan 0.000 0.428 139 V N 3.084 123.011 119.914 0.021 0.000 2.485 139 V HA -0.055 4.068 4.120 0.005 0.000 0.287 139 V C 1.318 177.422 176.094 0.016 0.000 1.022 139 V CA 0.190 62.504 62.300 0.023 0.000 1.067 139 V CB 0.674 32.508 31.823 0.019 0.000 0.967 139 V HN 0.758 nan 8.190 nan 0.000 0.479 140 V N 3.126 123.048 119.914 0.014 0.000 3.565 140 V HA 0.419 4.542 4.120 0.005 0.000 0.260 140 V C 0.586 176.678 176.094 -0.002 0.000 1.231 140 V CA 0.734 63.037 62.300 0.005 0.000 1.100 140 V CB -0.519 31.305 31.823 0.003 0.000 0.807 140 V HN 1.013 nan 8.190 nan 0.000 0.454 141 R N 0.265 120.764 120.500 -0.002 0.000 3.012 141 R HA 0.349 4.691 4.340 0.005 0.000 0.287 141 R C -1.201 175.096 176.300 -0.004 0.000 0.990 141 R CA -0.396 55.700 56.100 -0.007 0.000 0.839 141 R CB 0.806 31.095 30.300 -0.019 0.000 1.317 141 R HN 0.355 nan 8.270 nan 0.000 0.518 142 E N 2.305 122.502 120.200 -0.005 0.000 2.248 142 E HA 0.379 4.732 4.350 0.005 0.000 0.272 142 E C -0.658 175.936 176.600 -0.011 0.000 1.008 142 E CA -0.875 55.525 56.400 -0.000 0.000 0.856 142 E CB 1.223 30.925 29.700 0.003 0.000 1.120 142 E HN 0.447 nan 8.360 nan 0.000 0.397 143 L N 2.321 123.541 121.223 -0.004 0.000 2.467 143 L HA 0.175 4.517 4.340 0.005 0.000 0.270 143 L C 0.931 177.791 176.870 -0.017 0.000 1.205 143 L CA -0.207 54.623 54.840 -0.018 0.000 0.828 143 L CB 0.574 42.637 42.059 0.007 0.000 1.101 143 L HN 0.748 nan 8.230 nan 0.000 0.479 144 T N -2.807 111.730 114.554 -0.029 0.000 2.944 144 T HA 0.221 4.574 4.350 0.005 0.000 0.284 144 T C 0.723 175.416 174.700 -0.011 0.000 1.010 144 T CA -0.854 61.234 62.100 -0.021 0.000 1.025 144 T CB 1.518 70.368 68.868 -0.030 0.000 1.079 144 T HN 0.617 nan 8.240 nan 0.000 0.516 145 E N 0.073 120.270 120.200 -0.005 0.000 2.265 145 E HA -0.141 4.211 4.350 0.005 0.000 0.196 145 E C 1.178 177.779 176.600 0.002 0.000 0.996 145 E CA 0.862 57.263 56.400 0.002 0.000 0.832 145 E CB 0.037 29.738 29.700 0.003 0.000 0.756 145 E HN 0.602 nan 8.360 nan 0.000 0.491 146 D N 0.731 121.127 120.400 -0.007 0.000 2.194 146 D HA -0.099 4.544 4.640 0.005 0.000 0.204 146 D C 1.330 177.625 176.300 -0.009 0.000 0.964 146 D CA 0.689 54.684 54.000 -0.008 0.000 0.846 146 D CB 0.041 40.832 40.800 -0.016 0.000 0.962 146 D HN 0.124 nan 8.370 nan 0.000 0.490 147 D N 0.480 120.867 120.400 -0.022 0.000 2.149 147 D HA -0.037 4.606 4.640 0.005 0.000 0.201 147 D C 2.212 178.531 176.300 0.033 0.000 0.972 147 D CA 0.335 54.318 54.000 -0.030 0.000 0.835 147 D CB 0.084 40.835 40.800 -0.082 0.000 0.966 147 D HN 0.276 nan 8.370 nan 0.000 0.476 148 I N 0.442 121.032 120.570 0.034 0.000 2.546 148 I HA -0.130 4.043 4.170 0.005 0.000 0.255 148 I C 2.479 178.625 176.117 0.049 0.000 1.163 148 I CA 0.583 61.914 61.300 0.051 0.000 1.457 148 I CB 0.051 38.073 38.000 0.037 0.000 1.092 148 I HN -0.170 nan 8.210 nan 0.000 0.434 149 R N 0.333 120.854 120.500 0.036 0.000 2.092 149 R HA -0.184 4.159 4.340 0.005 0.000 0.231 149 R C 2.191 178.517 176.300 0.044 0.000 1.119 149 R CA 1.232 57.352 56.100 0.033 0.000 0.970 149 R CB -0.021 30.292 30.300 0.021 0.000 0.864 149 R HN 0.167 nan 8.270 nan 0.000 0.440 150 E N 0.194 120.426 120.200 0.053 0.000 2.158 150 E HA -0.076 4.277 4.350 0.005 0.000 0.191 150 E C 1.713 178.374 176.600 0.101 0.000 0.982 150 E CA 1.199 57.641 56.400 0.070 0.000 0.823 150 E CB 0.071 29.812 29.700 0.069 0.000 0.766 150 E HN 0.205 nan 8.360 nan 0.000 0.468 151 M N 0.083 119.755 119.600 0.120 0.000 2.175 151 M HA -0.111 4.372 4.480 0.005 0.000 0.264 151 M C 2.074 178.426 176.300 0.087 0.000 1.063 151 M CA 1.691 57.068 55.300 0.128 0.000 1.119 151 M CB -0.117 32.571 32.600 0.147 0.000 1.377 151 M HN 0.027 nan 8.290 nan 0.000 0.415 152 E N 0.864 121.108 120.200 0.073 0.000 2.106 152 E HA -0.188 4.165 4.350 0.005 0.000 0.192 152 E C 1.924 178.561 176.600 0.062 0.000 0.984 152 E CA 1.516 57.951 56.400 0.060 0.000 0.806 152 E CB -0.214 29.514 29.700 0.047 0.000 0.750 152 E HN 0.320 nan 8.360 nan 0.000 0.458 153 R N -0.040 120.497 120.500 0.060 0.000 2.115 153 R HA -0.003 4.340 4.340 0.005 0.000 0.226 153 R C 2.364 178.706 176.300 0.069 0.000 1.100 153 R CA 1.269 57.400 56.100 0.053 0.000 0.980 153 R CB -0.249 30.076 30.300 0.041 0.000 0.875 153 R HN 0.299 nan 8.270 nan 0.000 0.445 154 I N 1.199 121.827 120.570 0.096 0.000 2.202 154 I HA -0.294 3.879 4.170 0.005 0.000 0.242 154 I C 2.479 178.725 176.117 0.215 0.000 1.091 154 I CA 1.545 62.935 61.300 0.149 0.000 1.368 154 I CB -0.265 37.826 38.000 0.151 0.000 1.058 154 I HN 0.243 nan 8.210 nan 0.000 0.410 155 R N 0.844 121.436 120.500 0.153 0.000 2.148 155 R HA -0.075 4.268 4.340 0.005 0.000 0.227 155 R C 2.240 178.635 176.300 0.160 0.000 1.103 155 R CA 0.819 57.016 56.100 0.162 0.000 0.983 155 R CB -0.476 29.880 30.300 0.093 0.000 0.874 155 R HN 0.286 nan 8.270 nan 0.000 0.451 156 R N 1.011 121.578 120.500 0.111 0.000 2.062 156 R HA -0.103 4.240 4.340 0.005 0.000 0.229 156 R C 2.284 178.633 176.300 0.083 0.000 1.128 156 R CA 1.644 57.796 56.100 0.086 0.000 0.960 156 R CB -0.288 30.045 30.300 0.056 0.000 0.855 156 R HN 0.440 nan 8.270 nan 0.000 0.432 157 E N 0.160 120.391 120.200 0.051 0.000 2.048 157 E HA -0.264 4.089 4.350 0.005 0.000 0.202 157 E C 1.676 178.250 176.600 -0.044 0.000 1.021 157 E CA 1.657 58.035 56.400 -0.037 0.000 0.825 157 E CB -0.195 29.435 29.700 -0.117 0.000 0.756 157 E HN 0.333 nan 8.360 nan 0.000 0.454 158 Y N 0.215 120.566 120.300 0.085 0.000 2.256 158 Y HA -0.201 4.352 4.550 0.004 0.000 0.288 158 Y C 2.383 178.432 175.900 0.249 0.000 1.155 158 Y CA 1.082 59.285 58.100 0.171 0.000 1.203 158 Y CB -0.281 38.264 38.460 0.140 0.000 0.980 158 Y HN -0.015 nan 8.280 nan 0.000 0.530 159 V N 0.050 120.138 119.914 0.289 0.000 2.255 159 V HA -0.286 3.837 4.120 0.005 0.000 0.247 159 V C 2.234 178.440 176.094 0.187 0.000 1.051 159 V CA 2.078 64.509 62.300 0.219 0.000 1.018 159 V CB -0.449 31.460 31.823 0.143 0.000 0.641 159 V HN 0.365 nan 8.190 nan 0.000 0.445 160 E N 0.263 120.545 120.200 0.136 0.000 2.038 160 E HA -0.240 4.112 4.350 0.005 0.000 0.195 160 E C 2.206 178.901 176.600 0.159 0.000 1.000 160 E CA 1.305 57.769 56.400 0.106 0.000 0.803 160 E CB -0.403 29.325 29.700 0.046 0.000 0.750 160 E HN 0.566 nan 8.360 nan 0.000 0.448 161 K N 0.103 120.618 120.400 0.190 0.000 2.103 161 K HA -0.110 4.213 4.320 0.005 0.000 0.207 161 K C 2.217 179.118 176.600 0.501 0.000 1.048 161 K CA 1.208 57.712 56.287 0.361 0.000 0.930 161 K CB -0.378 32.301 32.500 0.297 0.000 0.716 161 K HN 0.196 nan 8.250 nan 0.000 0.444 162 G N 0.965 110.009 108.800 0.406 0.000 2.418 162 G HA2 -0.246 3.717 3.960 0.005 0.000 0.217 162 G HA3 -0.246 3.717 3.960 0.005 0.000 0.217 162 G C 1.404 176.194 174.900 -0.183 0.000 1.158 162 G CA 0.382 45.503 45.100 0.035 0.000 0.771 162 G HN 0.186 nan 8.290 nan 0.000 0.545 163 Q N -0.516 119.300 119.800 0.025 0.000 2.119 163 Q HA -0.081 4.262 4.340 0.005 0.000 0.201 163 Q C 2.152 178.135 176.000 -0.029 0.000 0.972 163 Q CA 0.936 56.741 55.803 0.002 0.000 0.847 163 Q CB -0.547 28.224 28.738 0.055 0.000 0.903 163 Q HN 0.658 nan 8.270 nan 0.000 0.433 164 Y N 0.116 120.363 120.300 -0.088 0.000 2.163 164 Y HA -0.267 4.286 4.550 0.004 0.000 0.288 164 Y C 1.934 177.701 175.900 -0.222 0.000 1.136 164 Y CA 1.480 59.501 58.100 -0.132 0.000 1.147 164 Y CB -0.432 37.954 38.460 -0.123 0.000 0.987 164 Y HN 0.032 nan 8.280 nan 0.000 0.509 165 Y N 0.410 120.551 120.300 -0.265 0.000 2.242 165 Y HA -0.206 4.347 4.550 0.004 0.000 0.291 165 Y C 2.645 178.229 175.900 -0.526 0.000 1.137 165 Y CA 1.970 59.801 58.100 -0.449 0.000 1.181 165 Y CB -0.404 37.612 38.460 -0.740 0.000 0.989 165 Y HN 0.056 nan 8.280 nan 0.000 0.527 166 K N 0.258 120.362 120.400 -0.493 0.000 2.063 166 K HA -0.243 4.080 4.320 0.005 0.000 0.208 166 K C 2.262 178.802 176.600 -0.099 0.000 1.048 166 K CA 1.265 57.468 56.287 -0.140 0.000 0.928 166 K CB -0.314 32.156 32.500 -0.049 0.000 0.713 166 K HN 0.275 nan 8.250 nan 0.000 0.442 167 A N 1.503 124.216 122.820 -0.178 0.000 1.851 167 A HA -0.168 4.155 4.320 0.005 0.000 0.216 167 A C 2.134 179.603 177.584 -0.191 0.000 1.195 167 A CA 1.613 53.541 52.037 -0.181 0.000 0.622 167 A CB -0.877 17.976 19.000 -0.246 0.000 0.831 167 A HN 0.342 nan 8.150 nan 0.000 0.444 168 L N -0.688 120.357 121.223 -0.296 0.000 2.089 168 L HA -0.320 4.022 4.340 0.005 0.000 0.213 168 L C 2.746 179.568 176.870 -0.078 0.000 1.079 168 L CA 1.752 56.458 54.840 -0.225 0.000 0.758 168 L CB -0.743 41.153 42.059 -0.272 0.000 0.891 168 L HN 0.532 nan 8.230 nan 0.000 0.433 169 Q N 0.166 119.952 119.800 -0.022 0.000 2.449 169 Q HA -0.202 4.141 4.340 0.005 0.000 0.214 169 Q C 1.500 177.502 176.000 0.003 0.000 0.986 169 Q CA 1.045 56.869 55.803 0.035 0.000 0.893 169 Q CB -0.307 28.477 28.738 0.077 0.000 0.940 169 Q HN 0.718 nan 8.270 nan 0.000 0.477 170 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 170 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 170 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 170 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 170 Q HN 0.000 nan 8.270 nan 0.000 0.481