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 3f5a_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSPASGRYIQ QXLDQRcQEI AAELcQSGLR KXcVPSSRIV ARNAVGITHQ DATA SEQUENCE NTLQWRcFDT ASLLESNXXX NGVNcVDDcG HTIPcPGGVH RQNSNHATRH DATA SEQUENCE EILSKLVEEG VQRFcSPYQA SANKYcNDKF PGTIARRSKG FGNNVEVAWR DATA SEQUENCE cYEKASLLYS VYAEcASNcG TTWYcPGGRR GTSTELDKRH YTEEEGIRQA DATA SEQUENCE IGSVDSPcSE VEVcLPKDEN PPLcLDESGQ I 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.305 175.328 -0.039 0.000 0.993 13 H CA 0.000 56.050 56.048 0.003 0.000 1.023 13 H CB 0.000 29.794 29.762 0.053 0.000 1.292 14 S N 3.686 119.328 115.700 -0.096 0.000 2.601 14 S HA 0.479 4.978 4.470 0.048 0.000 0.271 14 S C -1.850 172.559 174.600 -0.319 0.000 1.305 14 S CA -0.837 57.253 58.200 -0.184 0.000 1.022 14 S CB 1.258 64.320 63.200 -0.229 0.000 0.940 14 S HN 0.795 nan 8.310 nan 0.000 0.525 15 P HA 0.351 nan 4.420 nan 0.000 0.230 15 P C -1.172 175.270 177.300 -1.431 0.000 1.791 15 P CA 0.002 62.479 63.100 -1.038 0.000 1.020 15 P CB -0.431 31.036 31.700 -0.388 0.000 1.977 16 A N 0.355 122.467 122.820 -1.180 0.000 2.539 16 A HA 0.549 4.897 4.320 0.048 0.000 0.296 16 A C -0.142 177.372 177.584 -0.117 0.000 1.073 16 A CA -0.683 51.007 52.037 -0.578 0.000 0.700 16 A CB 1.330 20.167 19.000 -0.271 0.000 1.296 16 A HN 0.177 nan 8.150 nan 0.000 0.405 17 S N 0.134 115.969 115.700 0.225 0.000 2.552 17 S HA 0.319 4.818 4.470 0.048 0.000 0.289 17 S C 1.393 176.020 174.600 0.045 0.000 1.304 17 S CA 0.457 58.831 58.200 0.291 0.000 1.063 17 S CB 0.458 63.767 63.200 0.181 0.000 0.848 17 S HN 1.567 nan 8.310 nan 0.000 0.499 18 G N 3.016 111.680 108.800 -0.226 0.000 2.920 18 G HA2 0.042 4.030 3.960 0.048 0.000 0.208 18 G HA3 0.042 4.030 3.960 0.048 0.000 0.208 18 G C 0.423 174.867 174.900 -0.761 0.000 1.159 18 G CA -0.370 44.257 45.100 -0.788 0.000 0.784 18 G HN 0.939 nan 8.290 nan 0.000 0.535 19 R N -1.429 118.831 120.500 -0.400 0.000 3.416 19 R HA -0.230 4.139 4.340 0.048 0.000 0.263 19 R C 0.426 176.577 176.300 -0.248 0.000 1.053 19 R CA 0.500 56.492 56.100 -0.179 0.000 0.705 19 R CB -2.293 27.997 30.300 -0.017 0.000 1.124 19 R HN 0.483 nan 8.270 nan 0.000 0.444 20 Y N -0.018 120.108 120.300 -0.290 0.000 2.242 20 Y HA -0.081 4.497 4.550 0.047 0.000 0.291 20 Y C 2.491 178.212 175.900 -0.298 0.000 1.137 20 Y CA 1.502 59.309 58.100 -0.487 0.000 1.181 20 Y CB -0.089 37.564 38.460 -1.345 0.000 0.989 20 Y HN 0.223 nan 8.280 nan 0.000 0.527 21 I N -0.532 120.004 120.570 -0.056 0.000 2.179 21 I HA -0.321 3.878 4.170 0.048 0.000 0.242 21 I C 2.479 178.592 176.117 -0.006 0.000 1.088 21 I CA 1.627 62.949 61.300 0.038 0.000 1.357 21 I CB -0.450 37.604 38.000 0.089 0.000 1.051 21 I HN 0.147 nan 8.210 nan 0.000 0.409 22 Q N 1.224 121.040 119.800 0.028 0.000 2.096 22 Q HA -0.161 4.208 4.340 0.048 0.000 0.204 22 Q C 1.165 177.176 176.000 0.018 0.000 0.982 22 Q CA 1.462 57.284 55.803 0.031 0.000 0.850 22 Q CB -0.194 28.617 28.738 0.121 0.000 0.901 22 Q HN 0.470 nan 8.270 nan 0.000 0.422 26 D N 1.258 121.652 120.400 -0.009 0.000 2.097 26 D HA -0.170 4.499 4.640 0.048 0.000 0.195 26 D C 1.958 178.274 176.300 0.027 0.000 0.989 26 D CA 1.579 55.597 54.000 0.031 0.000 0.827 26 D CB 0.039 40.866 40.800 0.045 0.000 0.966 26 D HN 0.392 nan 8.370 nan 0.000 0.456 27 Q N -0.174 119.638 119.800 0.019 0.000 2.084 27 Q HA -0.142 4.227 4.340 0.048 0.000 0.202 27 Q C 2.209 178.217 176.000 0.012 0.000 0.978 27 Q CA 1.039 56.854 55.803 0.020 0.000 0.844 27 Q CB 0.011 28.763 28.738 0.024 0.000 0.898 27 Q HN 0.003 nan 8.270 nan 0.000 0.426 28 R N 0.415 120.914 120.500 -0.002 0.000 2.081 28 R HA -0.084 4.284 4.340 0.048 0.000 0.235 28 R C 2.067 178.368 176.300 0.002 0.000 1.131 28 R CA 1.488 57.583 56.100 -0.009 0.000 0.960 28 R CB -0.886 29.393 30.300 -0.034 0.000 0.856 28 R HN 0.282 nan 8.270 nan 0.000 0.436 29 c N 0.316 118.923 118.600 0.011 0.000 2.425 29 c HA -0.070 4.529 4.570 0.048 0.000 0.277 29 c C 2.471 176.582 174.090 0.035 0.000 1.280 29 c CA 0.855 57.203 56.329 0.032 0.000 1.744 29 c CB -0.801 41.746 42.510 0.062 0.000 1.989 29 c HN 0.576 nan 8.230 nan 0.000 0.491 30 Q N 0.328 120.148 119.800 0.033 0.000 2.084 30 Q HA -0.232 4.137 4.340 0.048 0.000 0.202 30 Q C 2.189 178.203 176.000 0.023 0.000 0.978 30 Q CA 1.773 57.595 55.803 0.031 0.000 0.844 30 Q CB -0.222 28.534 28.738 0.031 0.000 0.898 30 Q HN 0.730 nan 8.270 nan 0.000 0.426 31 E N 0.713 120.924 120.200 0.018 0.000 2.051 31 E HA -0.199 4.180 4.350 0.048 0.000 0.192 31 E C 1.887 178.494 176.600 0.012 0.000 0.991 31 E CA 0.916 57.324 56.400 0.013 0.000 0.799 31 E CB -0.033 29.672 29.700 0.009 0.000 0.748 31 E HN 0.337 nan 8.360 nan 0.000 0.449 32 I N 1.040 121.618 120.570 0.013 0.000 2.179 32 I HA -0.279 3.920 4.170 0.048 0.000 0.242 32 I C 2.621 178.746 176.117 0.013 0.000 1.088 32 I CA 1.077 62.384 61.300 0.012 0.000 1.357 32 I CB -0.374 37.634 38.000 0.014 0.000 1.051 32 I HN 0.195 nan 8.210 nan 0.000 0.409 33 A N 0.780 123.611 122.820 0.018 0.000 1.917 33 A HA -0.248 4.100 4.320 0.048 0.000 0.219 33 A C 2.537 180.128 177.584 0.013 0.000 1.182 33 A CA 2.147 54.193 52.037 0.016 0.000 0.633 33 A CB -0.960 18.055 19.000 0.026 0.000 0.819 33 A HN 0.458 nan 8.150 nan 0.000 0.448 34 A N -0.673 122.156 122.820 0.014 0.000 1.933 34 A HA -0.158 4.191 4.320 0.048 0.000 0.218 34 A C 1.978 179.567 177.584 0.008 0.000 1.175 34 A CA 1.647 53.691 52.037 0.011 0.000 0.628 34 A CB -0.417 18.590 19.000 0.012 0.000 0.814 34 A HN 0.532 nan 8.150 nan 0.000 0.444 35 E N -0.057 120.147 120.200 0.007 0.000 2.072 35 E HA -0.129 4.250 4.350 0.048 0.000 0.191 35 E C 2.073 178.675 176.600 0.004 0.000 0.985 35 E CA 0.981 57.385 56.400 0.005 0.000 0.801 35 E CB -0.359 29.345 29.700 0.006 0.000 0.750 35 E HN 0.675 nan 8.360 nan 0.000 0.452 36 L N 0.475 121.700 121.223 0.003 0.000 2.046 36 L HA -0.197 4.172 4.340 0.048 0.000 0.208 36 L C 2.902 179.771 176.870 -0.001 0.000 1.077 36 L CA 0.915 55.755 54.840 -0.000 0.000 0.747 36 L CB -0.512 41.545 42.059 -0.003 0.000 0.896 36 L HN 0.268 nan 8.230 nan 0.000 0.432 37 c N -0.030 118.571 118.600 0.001 0.000 2.413 37 c HA -0.198 4.401 4.570 0.048 0.000 0.276 37 c C 2.957 177.047 174.090 0.001 0.000 1.236 37 c CA 0.960 57.289 56.329 0.001 0.000 1.735 37 c CB -0.638 41.875 42.510 0.004 0.000 2.031 37 c HN 0.521 nan 8.230 nan 0.000 0.474 38 Q N 0.495 120.296 119.800 0.002 0.000 2.291 38 Q HA -0.065 4.303 4.340 0.048 0.000 0.206 38 Q C 2.377 178.378 176.000 0.001 0.000 0.976 38 Q CA 1.548 57.352 55.803 0.002 0.000 0.875 38 Q CB -0.547 28.193 28.738 0.003 0.000 0.927 38 Q HN 0.715 nan 8.270 nan 0.000 0.450 39 S N -1.173 114.527 115.700 0.000 0.000 2.562 39 S HA 0.163 4.662 4.470 0.048 0.000 0.221 39 S C 1.226 175.825 174.600 -0.002 0.000 0.975 39 S CA 0.708 58.907 58.200 -0.001 0.000 0.918 39 S CB 0.394 63.593 63.200 -0.001 0.000 0.772 39 S HN 0.608 nan 8.310 nan 0.000 0.531 40 G N 0.687 109.486 108.800 -0.003 0.000 2.184 40 G HA2 -0.185 3.804 3.960 0.048 0.000 0.206 40 G HA3 -0.185 3.804 3.960 0.048 0.000 0.206 40 G C -0.041 174.855 174.900 -0.006 0.000 0.995 40 G CA -0.336 44.762 45.100 -0.004 0.000 0.651 40 G HN 0.382 nan 8.290 nan 0.000 0.511 41 L N 2.616 123.834 121.223 -0.008 0.000 2.448 41 L HA 0.508 4.877 4.340 0.048 0.000 0.278 41 L C 1.890 178.754 176.870 -0.011 0.000 1.201 41 L CA 0.140 54.973 54.840 -0.012 0.000 1.036 41 L CB -0.195 41.854 42.059 -0.016 0.000 1.325 41 L HN 0.289 nan 8.230 nan 0.000 0.441 42 R N 2.131 122.625 120.500 -0.010 0.000 2.103 42 R HA -0.169 4.200 4.340 0.048 0.000 0.242 42 R C 0.918 177.214 176.300 -0.007 0.000 1.142 42 R CA 1.570 57.665 56.100 -0.007 0.000 0.960 42 R CB -0.461 29.834 30.300 -0.008 0.000 0.858 42 R HN 0.629 nan 8.270 nan 0.000 0.439 46 V N -0.148 119.776 119.914 0.016 0.000 3.078 46 V HA 0.924 5.072 4.120 0.048 0.000 0.311 46 V C -2.445 173.662 176.094 0.021 0.000 1.138 46 V CA -1.580 60.732 62.300 0.020 0.000 1.007 46 V CB 1.468 33.307 31.823 0.027 0.000 1.045 46 V HN 0.424 nan 8.190 nan 0.000 0.432 47 P HA 0.325 nan 4.420 nan 0.000 0.272 47 P C 0.835 178.151 177.300 0.027 0.000 1.230 47 P CA -0.084 63.029 63.100 0.022 0.000 0.788 47 P CB 1.217 32.929 31.700 0.020 0.000 0.949 48 S N 0.550 116.266 115.700 0.027 0.000 2.400 48 S HA -0.152 4.347 4.470 0.048 0.000 0.232 48 S C 1.898 176.520 174.600 0.037 0.000 1.025 48 S CA 1.722 59.941 58.200 0.032 0.000 0.993 48 S CB -0.739 62.478 63.200 0.028 0.000 0.808 48 S HN 0.766 nan 8.310 nan 0.000 0.478 49 S N 1.492 117.211 115.700 0.033 0.000 2.469 49 S HA -0.017 4.481 4.470 0.048 0.000 0.238 49 S C 1.544 176.169 174.600 0.041 0.000 0.998 49 S CA 0.564 58.784 58.200 0.034 0.000 0.957 49 S CB -0.279 62.938 63.200 0.028 0.000 0.764 49 S HN 0.373 nan 8.310 nan 0.000 0.514 50 R N 0.339 120.866 120.500 0.044 0.000 2.310 50 R HA 0.340 4.708 4.340 0.048 0.000 0.202 50 R C -0.224 176.121 176.300 0.075 0.000 0.933 50 R CA 0.194 56.327 56.100 0.054 0.000 1.054 50 R CB 0.019 30.348 30.300 0.048 0.000 0.985 50 R HN 0.416 nan 8.270 nan 0.000 0.489 51 I N 1.744 122.358 120.570 0.074 0.000 2.436 51 I HA 0.251 4.449 4.170 0.048 0.000 0.289 51 I C 0.056 176.234 176.117 0.102 0.000 1.010 51 I CA -1.014 60.343 61.300 0.095 0.000 1.098 51 I CB 1.858 39.903 38.000 0.075 0.000 1.266 51 I HN -0.281 nan 8.210 nan 0.000 0.434 52 V N 2.580 122.580 119.914 0.143 0.000 3.040 52 V HA 0.948 5.097 4.120 0.048 0.000 0.312 52 V C -0.182 176.040 176.094 0.214 0.000 1.115 52 V CA -0.976 61.410 62.300 0.144 0.000 0.998 52 V CB 1.785 33.681 31.823 0.122 0.000 1.042 52 V HN 0.772 nan 8.190 nan 0.000 0.433 53 A N 2.989 125.930 122.820 0.202 0.000 2.289 53 A HA 0.911 5.259 4.320 0.048 0.000 0.298 53 A C -0.024 177.831 177.584 0.452 0.000 1.208 53 A CA -0.651 51.574 52.037 0.313 0.000 0.845 53 A CB 0.425 19.520 19.000 0.159 0.000 1.125 53 A HN 0.784 nan 8.150 nan 0.000 0.517 54 R N 1.960 122.798 120.500 0.564 0.000 2.744 54 R HA 0.354 4.723 4.340 0.048 0.000 0.279 54 R C -1.150 175.230 176.300 0.134 0.000 0.977 54 R CA -0.736 55.551 56.100 0.312 0.000 0.906 54 R CB 1.745 32.034 30.300 -0.018 0.000 1.197 54 R HN 0.855 nan 8.270 nan 0.000 0.463 55 N N 1.138 119.557 118.700 -0.469 0.000 2.437 55 N HA 0.539 5.308 4.740 0.048 0.000 0.259 55 N C -1.445 173.856 175.510 -0.349 0.000 0.983 55 N CA 0.165 52.748 53.050 -0.779 0.000 0.937 55 N CB 1.340 38.889 38.487 -1.563 0.000 1.122 55 N HN 0.680 nan 8.380 nan 0.000 0.499 56 A N 2.130 124.844 122.820 -0.177 0.000 2.540 56 A HA 0.389 4.737 4.320 0.048 0.000 0.291 56 A C -0.367 177.190 177.584 -0.045 0.000 1.083 56 A CA -0.615 51.363 52.037 -0.098 0.000 0.650 56 A CB 0.176 19.119 19.000 -0.095 0.000 1.292 56 A HN 0.420 nan 8.150 nan 0.000 0.435 57 V N -0.702 119.190 119.914 -0.035 0.000 3.503 57 V HA 0.721 4.870 4.120 0.048 0.000 0.300 57 V C 0.840 176.946 176.094 0.020 0.000 1.099 57 V CA 0.844 63.137 62.300 -0.012 0.000 1.117 57 V CB 0.507 32.327 31.823 -0.005 0.000 1.122 57 V HN 1.912 nan 8.190 nan 0.000 0.476 58 G N 0.805 109.614 108.800 0.016 0.000 3.247 58 G HA2 0.589 4.578 3.960 0.048 0.000 0.163 58 G HA3 0.589 4.578 3.960 0.048 0.000 0.163 58 G C 0.052 175.073 174.900 0.202 0.000 1.206 58 G CA -0.482 44.632 45.100 0.023 0.000 0.918 58 G HN 1.243 nan 8.290 nan 0.000 0.625 59 I N -1.097 119.652 120.570 0.298 0.000 3.378 59 I HA 0.413 4.612 4.170 0.048 0.000 0.284 59 I C 0.332 176.489 176.117 0.067 0.000 1.157 59 I CA -0.552 60.852 61.300 0.174 0.000 1.193 59 I CB -0.042 38.029 38.000 0.119 0.000 1.461 59 I HN 0.276 nan 8.210 nan 0.000 0.674 60 T N 2.055 116.596 114.554 -0.022 0.000 2.923 60 T HA -0.035 4.343 4.350 0.048 0.000 0.304 60 T C 0.425 175.013 174.700 -0.186 0.000 1.044 60 T CA 0.897 62.891 62.100 -0.178 0.000 1.141 60 T CB -0.309 68.361 68.868 -0.331 0.000 1.023 60 T HN 0.893 nan 8.240 nan 0.000 0.533 61 H N -0.250 118.840 119.070 0.034 0.000 4.339 61 H HA -0.152 4.432 4.556 0.046 0.000 0.128 61 H C 0.430 175.772 175.328 0.024 0.000 0.719 61 H CA 1.410 57.473 56.048 0.025 0.000 1.252 61 H CB -1.208 28.567 29.762 0.022 0.000 0.741 61 H HN 0.729 nan 8.280 nan 0.000 0.528 62 Q N 1.653 121.532 119.800 0.132 0.000 2.844 62 Q HA 0.163 4.532 4.340 0.048 0.000 0.235 62 Q C 0.496 176.526 176.000 0.049 0.000 1.336 62 Q CA -0.220 55.634 55.803 0.085 0.000 1.026 62 Q CB 0.171 28.968 28.738 0.097 0.000 1.513 62 Q HN 0.300 nan 8.270 nan 0.000 0.577 63 N N 0.703 119.428 118.700 0.042 0.000 2.236 63 N HA -0.006 4.763 4.740 0.048 0.000 0.196 63 N C 0.238 175.744 175.510 -0.007 0.000 1.114 63 N CA 0.236 53.300 53.050 0.022 0.000 0.859 63 N CB 0.804 39.314 38.487 0.038 0.000 0.982 63 N HN 0.445 nan 8.380 nan 0.000 0.493 64 T N -1.753 112.786 114.554 -0.025 0.000 2.943 64 T HA 0.521 4.900 4.350 0.048 0.000 0.284 64 T C 0.306 174.954 174.700 -0.087 0.000 1.015 64 T CA -0.775 61.291 62.100 -0.056 0.000 1.042 64 T CB 1.395 70.219 68.868 -0.073 0.000 1.055 64 T HN -0.084 nan 8.240 nan 0.000 0.500 65 L N 2.791 123.951 121.223 -0.106 0.000 2.418 65 L HA 0.315 4.684 4.340 0.048 0.000 0.274 65 L C 0.554 177.295 176.870 -0.216 0.000 1.135 65 L CA -0.229 54.524 54.840 -0.146 0.000 0.870 65 L CB 0.165 42.139 42.059 -0.143 0.000 1.154 65 L HN 0.595 nan 8.230 nan 0.000 0.462 66 Q N 2.383 122.062 119.800 -0.202 0.000 2.456 66 Q HA 0.304 4.673 4.340 0.048 0.000 0.283 66 Q C -1.361 174.642 176.000 0.006 0.000 1.084 66 Q CA -0.679 55.013 55.803 -0.184 0.000 0.801 66 Q CB 2.265 30.902 28.738 -0.168 0.000 1.434 66 Q HN 0.458 nan 8.270 nan 0.000 0.419 67 W N 2.067 123.615 121.300 0.413 0.000 2.356 67 W HA 0.305 4.987 4.660 0.037 0.000 0.311 67 W C 0.450 177.043 176.519 0.122 0.000 1.328 67 W CA -0.007 57.473 57.345 0.225 0.000 1.251 67 W CB 0.709 30.255 29.460 0.143 0.000 1.280 67 W HN 0.191 nan 8.180 nan 0.000 0.524 68 R N 2.891 123.602 120.500 0.352 0.000 2.771 68 R HA 0.525 4.894 4.340 0.048 0.000 0.274 68 R C -1.520 174.820 176.300 0.066 0.000 0.987 68 R CA -1.054 55.073 56.100 0.046 0.000 0.908 68 R CB 1.423 31.477 30.300 -0.410 0.000 1.213 68 R HN 0.259 nan 8.270 nan 0.000 0.468 69 c N 2.441 121.023 118.600 -0.030 0.000 2.246 69 c HA 0.461 5.060 4.570 0.048 0.000 0.329 69 c C -0.502 173.580 174.090 -0.013 0.000 1.221 69 c CA -0.578 55.784 56.329 0.054 0.000 1.697 69 c CB -1.475 41.064 42.510 0.048 0.000 2.312 69 c HN 0.535 nan 8.230 nan 0.000 0.509 70 F N 1.831 121.856 119.950 0.124 0.000 2.443 70 F HA 0.300 4.854 4.527 0.044 0.000 0.335 70 F C 0.637 176.492 175.800 0.090 0.000 1.104 70 F CA -0.383 57.693 58.000 0.125 0.000 1.013 70 F CB 0.808 39.863 39.000 0.092 0.000 1.136 70 F HN 0.459 nan 8.300 nan 0.000 0.470 71 D N 1.767 122.328 120.400 0.269 0.000 2.338 71 D HA 0.012 4.681 4.640 0.048 0.000 0.255 71 D C 1.338 177.748 176.300 0.183 0.000 1.237 71 D CA 0.110 54.214 54.000 0.175 0.000 0.883 71 D CB 1.149 42.019 40.800 0.117 0.000 1.087 71 D HN 0.692 nan 8.370 nan 0.000 0.485 72 T N 1.574 116.208 114.554 0.133 0.000 2.849 72 T HA -0.173 4.206 4.350 0.048 0.000 0.270 72 T C 1.818 176.560 174.700 0.069 0.000 1.066 72 T CA 1.027 63.180 62.100 0.089 0.000 1.130 72 T CB -0.228 68.678 68.868 0.062 0.000 0.864 72 T HN 0.345 nan 8.240 nan 0.000 0.481 73 A N 1.864 124.724 122.820 0.068 0.000 2.070 73 A HA 0.035 4.384 4.320 0.048 0.000 0.220 73 A C 2.589 180.209 177.584 0.059 0.000 1.159 73 A CA 1.710 53.778 52.037 0.052 0.000 0.656 73 A CB -0.795 18.230 19.000 0.041 0.000 0.800 73 A HN 0.763 nan 8.150 nan 0.000 0.453 74 S N -1.193 114.559 115.700 0.087 0.000 2.548 74 S HA 0.343 4.841 4.470 0.048 0.000 0.215 74 S C 0.449 175.124 174.600 0.125 0.000 0.976 74 S CA -0.422 57.837 58.200 0.098 0.000 0.908 74 S CB -0.428 62.844 63.200 0.121 0.000 0.781 74 S HN 0.340 nan 8.310 nan 0.000 0.519 75 L N 2.101 123.380 121.223 0.092 0.000 2.395 75 L HA 0.418 4.787 4.340 0.048 0.000 0.269 75 L C 0.056 176.950 176.870 0.039 0.000 1.133 75 L CA -0.737 54.125 54.840 0.037 0.000 0.812 75 L CB 0.946 42.976 42.059 -0.049 0.000 1.125 75 L HN 0.208 nan 8.230 nan 0.000 0.452 76 L N 1.686 122.925 121.223 0.027 0.000 2.453 76 L HA 0.195 4.564 4.340 0.048 0.000 0.261 76 L C 1.629 178.492 176.870 -0.012 0.000 1.179 76 L CA 0.060 54.911 54.840 0.017 0.000 0.813 76 L CB 0.598 42.655 42.059 -0.002 0.000 1.110 76 L HN 0.830 nan 8.230 nan 0.000 0.466 77 E N 1.251 121.448 120.200 -0.006 0.000 2.204 77 E HA 0.144 4.523 4.350 0.048 0.000 0.194 77 E C 0.891 177.478 176.600 -0.022 0.000 0.989 77 E CA 1.368 57.761 56.400 -0.011 0.000 0.824 77 E CB -0.190 29.508 29.700 -0.004 0.000 0.756 77 E HN 0.875 nan 8.360 nan 0.000 0.477 78 S N -2.122 113.562 115.700 -0.027 0.000 2.651 78 S HA 0.692 5.190 4.470 0.048 0.000 0.279 78 S C 0.117 174.691 174.600 -0.043 0.000 1.148 78 S CA -0.035 58.146 58.200 -0.032 0.000 0.837 78 S CB 0.567 63.752 63.200 -0.025 0.000 1.138 78 S HN 0.938 nan 8.310 nan 0.000 0.478 84 G N 0.847 109.599 108.800 -0.079 0.000 2.636 84 G HA2 0.459 4.448 3.960 0.048 0.000 0.246 84 G HA3 0.459 4.448 3.960 0.048 0.000 0.246 84 G C 0.317 175.131 174.900 -0.142 0.000 1.216 84 G CA 0.150 45.191 45.100 -0.098 0.000 0.854 84 G HN 0.515 nan 8.290 nan 0.000 0.572 85 V N -0.886 118.922 119.914 -0.177 0.000 2.732 85 V HA 0.632 4.780 4.120 0.048 0.000 0.310 85 V C -0.351 175.629 176.094 -0.190 0.000 1.053 85 V CA -1.478 60.681 62.300 -0.235 0.000 0.957 85 V CB 1.884 33.499 31.823 -0.347 0.000 1.018 85 V HN 0.650 nan 8.190 nan 0.000 0.452 86 N N 1.497 120.066 118.700 -0.218 0.000 2.269 86 N HA 0.579 5.348 4.740 0.048 0.000 0.304 86 N C -0.945 174.419 175.510 -0.243 0.000 1.072 86 N CA -0.271 52.649 53.050 -0.216 0.000 0.802 86 N CB 1.986 40.345 38.487 -0.213 0.000 1.348 86 N HN 0.823 nan 8.380 nan 0.000 0.484 87 c N 0.295 118.699 118.600 -0.327 0.000 2.484 87 c HA 0.617 5.216 4.570 0.048 0.000 0.409 87 c C 0.391 174.360 174.090 -0.202 0.000 1.434 87 c CA -0.588 55.487 56.329 -0.424 0.000 1.913 87 c CB 1.853 43.617 42.510 -1.244 0.000 2.028 87 c HN 0.452 nan 8.230 nan 0.000 0.516 88 V N 1.704 121.613 119.914 -0.008 0.000 2.656 88 V HA 0.484 4.633 4.120 0.048 0.000 0.307 88 V C -0.942 175.383 176.094 0.386 0.000 1.051 88 V CA -0.327 62.139 62.300 0.277 0.000 0.893 88 V CB 1.857 33.944 31.823 0.441 0.000 0.999 88 V HN 1.063 nan 8.190 nan 0.000 0.426 89 D N 3.394 124.028 120.400 0.391 0.000 2.411 89 D HA 0.187 4.856 4.640 0.048 0.000 0.251 89 D C 0.305 176.744 176.300 0.231 0.000 1.201 89 D CA -0.349 53.841 54.000 0.318 0.000 0.996 89 D CB 0.681 41.632 40.800 0.253 0.000 1.101 89 D HN 0.417 nan 8.370 nan 0.000 0.504 90 D N -0.622 119.897 120.400 0.198 0.000 2.363 90 D HA 0.020 4.689 4.640 0.048 0.000 0.226 90 D C 0.394 176.832 176.300 0.231 0.000 1.020 90 D CA 0.174 54.304 54.000 0.216 0.000 0.892 90 D CB -0.330 40.606 40.800 0.226 0.000 0.900 90 D HN 0.311 nan 8.370 nan 0.000 0.531 91 c N -0.499 118.228 118.600 0.211 0.000 2.884 91 c HA 0.418 5.017 4.570 0.048 0.000 0.287 91 c C 1.700 175.750 174.090 -0.066 0.000 1.310 91 c CA 0.160 56.584 56.329 0.158 0.000 1.725 91 c CB -0.606 42.079 42.510 0.292 0.000 2.060 91 c HN 0.501 nan 8.230 nan 0.000 0.618 92 G N 1.119 109.916 108.800 -0.004 0.000 2.136 92 G HA2 -0.170 3.819 3.960 0.048 0.000 0.242 92 G HA3 -0.170 3.819 3.960 0.048 0.000 0.242 92 G C -0.183 174.632 174.900 -0.141 0.000 0.989 92 G CA -0.148 44.917 45.100 -0.058 0.000 0.682 92 G HN 0.673 nan 8.290 nan 0.000 0.522 93 H N 1.042 120.231 119.070 0.198 0.000 2.489 93 H HA 0.474 5.058 4.556 0.047 0.000 0.322 93 H C 0.776 176.213 175.328 0.181 0.000 1.091 93 H CA 0.540 56.695 56.048 0.178 0.000 1.291 93 H CB 1.208 31.065 29.762 0.159 0.000 1.436 93 H HN 0.381 nan 8.280 nan 0.000 0.480 94 T N 1.558 116.254 114.554 0.237 0.000 2.817 94 T HA 0.608 4.987 4.350 0.048 0.000 0.293 94 T C 0.452 175.209 174.700 0.095 0.000 0.964 94 T CA -0.655 61.512 62.100 0.112 0.000 1.085 94 T CB 0.361 69.204 68.868 -0.042 0.000 0.921 94 T HN 0.397 nan 8.240 nan 0.000 0.502 95 I N 3.474 124.081 120.570 0.061 0.000 2.607 95 I HA 0.356 4.555 4.170 0.048 0.000 0.290 95 I C -2.643 173.483 176.117 0.015 0.000 1.129 95 I CA -3.064 58.290 61.300 0.090 0.000 1.042 95 I CB 2.952 41.091 38.000 0.232 0.000 1.242 95 I HN 0.375 nan 8.210 nan 0.000 0.421 96 P HA -0.034 nan 4.420 nan 0.000 0.260 96 P C -0.848 176.457 177.300 0.008 0.000 1.172 96 P CA -0.065 63.024 63.100 -0.017 0.000 0.760 96 P CB 0.114 31.813 31.700 -0.002 0.000 0.773 97 c N 3.029 121.597 118.600 -0.053 0.000 2.973 97 c HA 0.766 5.364 4.570 0.048 0.000 0.329 97 c C -2.597 171.474 174.090 -0.031 0.000 1.327 97 c CA -3.080 53.241 56.329 -0.014 0.000 1.632 97 c CB 0.495 42.951 42.510 -0.091 0.000 2.098 97 c HN 0.323 nan 8.230 nan 0.000 0.469 98 P HA 0.486 nan 4.420 nan 0.000 0.267 98 P C 0.389 177.657 177.300 -0.053 0.000 1.205 98 P CA 1.992 65.080 63.100 -0.019 0.000 0.765 98 P CB 0.018 31.719 31.700 0.002 0.000 0.828 99 G N 1.031 109.795 108.800 -0.060 0.000 2.381 99 G HA2 0.432 4.421 3.960 0.048 0.000 0.672 99 G HA3 0.432 4.421 3.960 0.048 0.000 0.672 99 G C -0.944 173.892 174.900 -0.107 0.000 1.324 99 G CA -0.427 44.624 45.100 -0.081 0.000 0.975 99 G HN 0.736 nan 8.290 nan 0.000 0.593 100 G N -1.674 107.060 108.800 -0.109 0.000 2.659 100 G HA2 0.760 4.749 3.960 0.048 0.000 0.296 100 G HA3 0.760 4.749 3.960 0.048 0.000 0.296 100 G C -0.789 174.044 174.900 -0.113 0.000 1.369 100 G CA -0.014 45.019 45.100 -0.110 0.000 0.937 100 G HN 1.445 nan 8.290 nan 0.000 0.485 101 V N 1.997 121.850 119.914 -0.102 0.000 2.530 101 V HA 0.198 4.347 4.120 0.048 0.000 0.282 101 V C 0.159 176.294 176.094 0.068 0.000 1.048 101 V CA -0.684 61.608 62.300 -0.013 0.000 0.997 101 V CB 1.166 33.003 31.823 0.022 0.000 0.987 101 V HN 0.742 nan 8.190 nan 0.000 0.477 102 H N 6.400 125.505 119.070 0.059 0.000 2.846 102 H HA 0.252 4.836 4.556 0.047 0.000 0.278 102 H C 1.071 176.445 175.328 0.077 0.000 1.117 102 H CA -0.433 55.648 56.048 0.055 0.000 1.406 102 H CB 0.703 30.498 29.762 0.055 0.000 1.445 102 H HN 0.489 nan 8.280 nan 0.000 0.469 103 R N 3.256 123.871 120.500 0.191 0.000 2.237 103 R HA -0.093 4.276 4.340 0.048 0.000 0.219 103 R C 1.111 177.522 176.300 0.185 0.000 1.080 103 R CA 0.771 56.963 56.100 0.154 0.000 0.995 103 R CB 0.169 30.497 30.300 0.045 0.000 0.875 103 R HN 0.624 nan 8.270 nan 0.000 0.462 104 Q N -0.637 119.360 119.800 0.328 0.000 2.390 104 Q HA 0.142 4.511 4.340 0.048 0.000 0.216 104 Q C 0.878 176.906 176.000 0.046 0.000 0.916 104 Q CA 0.852 56.755 55.803 0.167 0.000 0.911 104 Q CB 0.263 29.102 28.738 0.170 0.000 1.035 104 Q HN 0.401 nan 8.270 nan 0.000 0.541 105 N N -0.500 118.158 118.700 -0.069 0.000 2.203 105 N HA 0.131 4.900 4.740 0.048 0.000 0.207 105 N C -0.400 175.063 175.510 -0.078 0.000 1.130 105 N CA -0.191 52.701 53.050 -0.264 0.000 0.861 105 N CB 0.754 38.795 38.487 -0.742 0.000 1.005 105 N HN -0.057 nan 8.380 nan 0.000 0.507 106 S N 1.308 117.066 115.700 0.096 0.000 2.558 106 S HA -0.008 4.491 4.470 0.048 0.000 0.288 106 S C -0.057 174.590 174.600 0.079 0.000 1.318 106 S CA -0.185 58.156 58.200 0.235 0.000 1.056 106 S CB 0.244 63.760 63.200 0.526 0.000 0.853 106 S HN 0.253 nan 8.310 nan 0.000 0.505 107 N N 3.552 122.322 118.700 0.117 0.000 2.558 107 N HA 0.316 5.085 4.740 0.048 0.000 0.242 107 N C -0.789 174.732 175.510 0.019 0.000 0.979 107 N CA -0.497 52.548 53.050 -0.007 0.000 0.931 107 N CB 0.273 38.774 38.487 0.022 0.000 1.122 107 N HN 0.858 nan 8.380 nan 0.000 0.508 108 H N 0.392 119.394 119.070 -0.113 0.000 2.990 108 H HA 0.774 5.359 4.556 0.049 0.000 0.336 108 H C -1.876 173.323 175.328 -0.215 0.000 1.306 108 H CA -1.272 54.597 56.048 -0.298 0.000 1.118 108 H CB 1.159 30.408 29.762 -0.856 0.000 1.856 108 H HN 0.350 nan 8.280 nan 0.000 0.538 109 A N 1.659 124.459 122.820 -0.032 0.000 2.375 109 A HA 0.407 4.756 4.320 0.048 0.000 0.291 109 A C -0.484 177.120 177.584 0.034 0.000 1.160 109 A CA -0.705 51.332 52.037 -0.001 0.000 0.747 109 A CB 0.874 19.867 19.000 -0.011 0.000 1.170 109 A HN 0.639 nan 8.150 nan 0.000 0.458 110 T N 3.261 117.866 114.554 0.085 0.000 2.799 110 T HA 0.315 4.693 4.350 0.048 0.000 0.296 110 T C 0.311 175.068 174.700 0.096 0.000 0.947 110 T CA 0.154 62.301 62.100 0.079 0.000 1.141 110 T CB 0.123 69.043 68.868 0.086 0.000 0.891 110 T HN 0.483 nan 8.240 nan 0.000 0.533 111 R N 1.741 122.323 120.500 0.137 0.000 2.701 111 R HA 0.124 4.493 4.340 0.048 0.000 0.281 111 R C 0.303 176.711 176.300 0.179 0.000 1.367 111 R CA -0.399 55.775 56.100 0.124 0.000 1.510 111 R CB -0.198 30.147 30.300 0.076 0.000 1.306 111 R HN 0.718 nan 8.270 nan 0.000 0.682 112 H N 1.190 120.335 119.070 0.125 0.000 2.389 112 H HA -0.014 4.558 4.556 0.028 0.000 0.299 112 H C 1.166 176.578 175.328 0.141 0.000 1.081 112 H CA 2.270 58.428 56.048 0.183 0.000 1.345 112 H CB 0.689 30.538 29.762 0.145 0.000 1.393 112 H HN 0.369 nan 8.280 nan 0.000 0.520 113 E N -0.502 119.741 120.200 0.072 0.000 2.028 113 E HA -0.122 4.257 4.350 0.048 0.000 0.191 113 E C 2.128 178.697 176.600 -0.052 0.000 0.988 113 E CA 1.203 57.601 56.400 -0.002 0.000 0.799 113 E CB -0.091 29.634 29.700 0.041 0.000 0.755 113 E HN 0.394 nan 8.360 nan 0.000 0.447 114 I N 0.888 121.439 120.570 -0.032 0.000 2.252 114 I HA -0.213 3.986 4.170 0.048 0.000 0.245 114 I C 1.887 177.934 176.117 -0.116 0.000 1.102 114 I CA 1.288 62.555 61.300 -0.054 0.000 1.385 114 I CB 0.014 37.996 38.000 -0.030 0.000 1.064 114 I HN 0.065 nan 8.210 nan 0.000 0.414 115 L N -0.634 120.499 121.223 -0.149 0.000 2.093 115 L HA -0.154 4.215 4.340 0.048 0.000 0.208 115 L C 2.513 179.111 176.870 -0.452 0.000 1.085 115 L CA 1.254 55.899 54.840 -0.324 0.000 0.755 115 L CB -0.767 41.096 42.059 -0.326 0.000 0.904 115 L HN 0.139 nan 8.230 nan 0.000 0.435 116 S N -0.075 115.428 115.700 -0.328 0.000 2.368 116 S HA -0.217 4.282 4.470 0.048 0.000 0.225 116 S C 1.946 176.455 174.600 -0.151 0.000 1.030 116 S CA 1.531 59.593 58.200 -0.230 0.000 0.999 116 S CB -0.164 62.885 63.200 -0.252 0.000 0.844 116 S HN 0.235 nan 8.310 nan 0.000 0.459 117 K N 1.774 122.098 120.400 -0.127 0.000 2.057 117 K HA 0.075 4.424 4.320 0.048 0.000 0.207 117 K C 1.803 178.353 176.600 -0.084 0.000 1.049 117 K CA 1.174 57.413 56.287 -0.080 0.000 0.931 117 K CB -0.625 31.840 32.500 -0.058 0.000 0.714 117 K HN 0.309 nan 8.250 nan 0.000 0.440 118 L N -0.118 121.034 121.223 -0.119 0.000 2.083 118 L HA -0.175 4.194 4.340 0.048 0.000 0.209 118 L C 2.229 179.042 176.870 -0.094 0.000 1.083 118 L CA 0.933 55.711 54.840 -0.104 0.000 0.752 118 L CB -0.458 41.520 42.059 -0.134 0.000 0.899 118 L HN 0.008 nan 8.230 nan 0.000 0.433 119 V N -0.065 119.755 119.914 -0.156 0.000 2.295 119 V HA -0.293 3.856 4.120 0.048 0.000 0.246 119 V C 2.364 178.447 176.094 -0.019 0.000 1.049 119 V CA 1.924 64.169 62.300 -0.091 0.000 1.024 119 V CB -0.531 31.233 31.823 -0.097 0.000 0.648 119 V HN 0.466 nan 8.190 nan 0.000 0.447 120 E N -0.041 120.142 120.200 -0.028 0.000 2.070 120 E HA -0.282 4.097 4.350 0.048 0.000 0.197 120 E C 2.241 178.835 176.600 -0.010 0.000 1.004 120 E CA 1.753 58.146 56.400 -0.012 0.000 0.805 120 E CB -0.211 29.480 29.700 -0.016 0.000 0.744 120 E HN 0.692 nan 8.360 nan 0.000 0.451 121 E N -0.030 120.159 120.200 -0.017 0.000 2.077 121 E HA -0.152 4.227 4.350 0.048 0.000 0.193 121 E C 2.242 178.837 176.600 -0.008 0.000 0.989 121 E CA 0.923 57.310 56.400 -0.021 0.000 0.800 121 E CB -0.234 29.453 29.700 -0.022 0.000 0.746 121 E HN 0.345 nan 8.360 nan 0.000 0.452 122 G N 0.884 109.719 108.800 0.059 0.000 2.418 122 G HA2 -0.234 3.755 3.960 0.048 0.000 0.217 122 G HA3 -0.234 3.755 3.960 0.048 0.000 0.217 122 G C 1.749 176.761 174.900 0.188 0.000 1.158 122 G CA 0.678 45.900 45.100 0.203 0.000 0.771 122 G HN 0.119 nan 8.290 nan 0.000 0.545 123 V N 0.688 120.668 119.914 0.110 0.000 2.287 123 V HA -0.233 3.916 4.120 0.048 0.000 0.248 123 V C 3.053 179.165 176.094 0.031 0.000 1.053 123 V CA 2.021 64.374 62.300 0.088 0.000 1.027 123 V CB -0.418 31.430 31.823 0.041 0.000 0.646 123 V HN 0.323 nan 8.190 nan 0.000 0.447 124 Q N -0.161 119.626 119.800 -0.022 0.000 2.096 124 Q HA -0.200 4.169 4.340 0.048 0.000 0.204 124 Q C 2.381 178.299 176.000 -0.136 0.000 0.982 124 Q CA 1.718 57.482 55.803 -0.065 0.000 0.850 124 Q CB -0.412 28.285 28.738 -0.070 0.000 0.901 124 Q HN 0.622 nan 8.270 nan 0.000 0.422 125 R N -0.921 119.420 120.500 -0.265 0.000 2.062 125 R HA -0.021 4.348 4.340 0.048 0.000 0.229 125 R C 1.791 177.779 176.300 -0.520 0.000 1.128 125 R CA 1.167 56.928 56.100 -0.565 0.000 0.960 125 R CB -0.040 29.591 30.300 -1.116 0.000 0.855 125 R HN 0.210 nan 8.270 nan 0.000 0.432 126 F N -1.200 118.782 119.950 0.053 0.000 2.720 126 F HA 0.189 4.743 4.527 0.045 0.000 0.301 126 F C 0.858 176.714 175.800 0.093 0.000 1.103 126 F CA -0.795 57.266 58.000 0.102 0.000 1.291 126 F CB 0.115 39.226 39.000 0.185 0.000 1.086 126 F HN -0.026 nan 8.300 nan 0.000 0.592 127 c N 1.805 120.522 118.600 0.196 0.000 2.373 127 c HA 0.520 5.119 4.570 0.048 0.000 0.354 127 c C 0.999 175.147 174.090 0.097 0.000 1.249 127 c CA -0.920 55.504 56.329 0.158 0.000 1.784 127 c CB -1.170 41.419 42.510 0.132 0.000 2.408 127 c HN 0.327 nan 8.230 nan 0.000 0.542 128 S N 7.150 122.904 115.700 0.089 0.000 2.544 128 S HA 0.144 4.642 4.470 0.048 0.000 0.290 128 S C -1.194 173.448 174.600 0.071 0.000 1.276 128 S CA -0.532 57.705 58.200 0.062 0.000 1.075 128 S CB 0.726 63.945 63.200 0.032 0.000 0.849 128 S HN 0.757 nan 8.310 nan 0.000 0.494 129 P HA -0.085 nan 4.420 nan 0.000 0.219 129 P C 0.440 177.658 177.300 -0.136 0.000 1.146 129 P CA 1.282 64.332 63.100 -0.082 0.000 0.808 129 P CB -0.048 31.542 31.700 -0.183 0.000 0.779 130 Y N -0.546 119.732 120.300 -0.037 0.000 2.163 130 Y HA -0.183 4.396 4.550 0.048 0.000 0.288 130 Y C 2.798 178.675 175.900 -0.038 0.000 1.136 130 Y CA 1.332 59.401 58.100 -0.052 0.000 1.147 130 Y CB -1.028 37.394 38.460 -0.064 0.000 0.987 130 Y HN -0.068 nan 8.280 nan 0.000 0.509 131 Q N 0.603 120.500 119.800 0.162 0.000 2.119 131 Q HA -0.119 4.250 4.340 0.048 0.000 0.201 131 Q C 2.305 178.381 176.000 0.126 0.000 0.972 131 Q CA 1.656 57.546 55.803 0.145 0.000 0.847 131 Q CB -0.544 28.302 28.738 0.180 0.000 0.903 131 Q HN 0.395 nan 8.270 nan 0.000 0.433 132 A N -0.446 122.439 122.820 0.108 0.000 1.883 132 A HA -0.229 4.120 4.320 0.048 0.000 0.217 132 A C 2.331 179.959 177.584 0.073 0.000 1.186 132 A CA 2.039 54.138 52.037 0.104 0.000 0.624 132 A CB -1.251 17.787 19.000 0.063 0.000 0.822 132 A HN 0.456 nan 8.150 nan 0.000 0.444 133 S N -0.670 115.042 115.700 0.020 0.000 2.356 133 S HA -0.053 4.446 4.470 0.048 0.000 0.223 133 S C 2.223 176.846 174.600 0.038 0.000 1.032 133 S CA 1.617 59.819 58.200 0.003 0.000 1.005 133 S CB -0.523 62.639 63.200 -0.065 0.000 0.867 133 S HN 0.856 nan 8.310 nan 0.000 0.449 134 A N 2.011 124.838 122.820 0.010 0.000 1.908 134 A HA -0.141 4.208 4.320 0.048 0.000 0.218 134 A C 2.004 179.672 177.584 0.140 0.000 1.181 134 A CA 1.898 53.942 52.037 0.012 0.000 0.627 134 A CB -0.890 18.048 19.000 -0.104 0.000 0.818 134 A HN 0.603 nan 8.150 nan 0.000 0.445 135 N N -0.250 118.527 118.700 0.130 0.000 2.142 135 N HA -0.145 4.624 4.740 0.048 0.000 0.186 135 N C 1.684 177.267 175.510 0.122 0.000 1.023 135 N CA 1.668 54.789 53.050 0.118 0.000 0.852 135 N CB -0.357 38.202 38.487 0.119 0.000 0.998 135 N HN 0.717 nan 8.380 nan 0.000 0.424 136 K N 0.074 120.549 120.400 0.125 0.000 2.057 136 K HA -0.186 4.162 4.320 0.048 0.000 0.207 136 K C 2.197 178.851 176.600 0.089 0.000 1.049 136 K CA 0.950 57.295 56.287 0.098 0.000 0.931 136 K CB -0.357 32.189 32.500 0.078 0.000 0.714 136 K HN 0.176 nan 8.250 nan 0.000 0.440 137 Y N 0.936 121.242 120.300 0.010 0.000 2.081 137 Y HA -0.357 4.223 4.550 0.050 0.000 0.280 137 Y C 2.171 178.086 175.900 0.026 0.000 1.163 137 Y CA 1.979 60.079 58.100 0.001 0.000 1.135 137 Y CB -0.649 37.805 38.460 -0.010 0.000 0.970 137 Y HN 0.182 nan 8.280 nan 0.000 0.498 138 c N 0.442 119.091 118.600 0.083 0.000 2.429 138 c HA -0.174 4.425 4.570 0.048 0.000 0.277 138 c C 2.616 176.712 174.090 0.010 0.000 1.262 138 c CA 1.706 58.077 56.329 0.069 0.000 1.733 138 c CB -1.639 41.011 42.510 0.233 0.000 2.010 138 c HN 0.751 nan 8.230 nan 0.000 0.483 139 N N 0.960 119.672 118.700 0.020 0.000 2.188 139 N HA -0.109 4.660 4.740 0.048 0.000 0.184 139 N C 1.165 176.640 175.510 -0.058 0.000 1.018 139 N CA 1.469 54.531 53.050 0.019 0.000 0.858 139 N CB -0.267 38.256 38.487 0.059 0.000 0.989 139 N HN 0.405 nan 8.380 nan 0.000 0.426 140 D N -0.019 120.312 120.400 -0.115 0.000 2.117 140 D HA -0.136 4.533 4.640 0.048 0.000 0.197 140 D C 1.656 177.782 176.300 -0.291 0.000 0.987 140 D CA 0.991 54.890 54.000 -0.168 0.000 0.829 140 D CB -0.091 40.614 40.800 -0.159 0.000 0.961 140 D HN 0.367 nan 8.370 nan 0.000 0.460 141 K N -1.004 119.119 120.400 -0.462 0.000 2.098 141 K HA -0.002 4.346 4.320 0.048 0.000 0.203 141 K C -0.185 175.856 176.600 -0.931 0.000 1.051 141 K CA 0.574 56.402 56.287 -0.765 0.000 0.957 141 K CB 0.252 32.136 32.500 -1.028 0.000 0.738 141 K HN -0.013 nan 8.250 nan 0.000 0.447 142 F N 1.511 121.306 119.950 -0.258 0.000 2.676 142 F HA 0.348 4.902 4.527 0.045 0.000 0.371 142 F C -2.467 173.269 175.800 -0.106 0.000 1.141 142 F CA -2.866 54.986 58.000 -0.247 0.000 1.133 142 F CB 1.348 40.128 39.000 -0.368 0.000 1.376 142 F HN -0.138 nan 8.300 nan 0.000 0.491 143 P HA 0.134 nan 4.420 nan 0.000 0.261 143 P C 0.963 178.322 177.300 0.098 0.000 1.173 143 P CA 1.361 64.491 63.100 0.050 0.000 0.760 143 P CB 0.705 32.419 31.700 0.024 0.000 0.783 144 G N 1.542 110.402 108.800 0.100 0.000 2.234 144 G HA2 -0.222 3.767 3.960 0.048 0.000 0.235 144 G HA3 -0.222 3.767 3.960 0.048 0.000 0.235 144 G C 0.368 175.343 174.900 0.126 0.000 0.997 144 G CA 0.282 45.450 45.100 0.114 0.000 0.623 144 G HN 0.802 nan 8.290 nan 0.000 0.514 145 T N -0.064 114.579 114.554 0.148 0.000 2.882 145 T HA 0.702 5.081 4.350 0.048 0.000 0.287 145 T C 0.522 175.280 174.700 0.098 0.000 1.014 145 T CA 0.014 62.214 62.100 0.167 0.000 1.049 145 T CB 1.998 71.013 68.868 0.245 0.000 1.001 145 T HN 1.436 nan 8.240 nan 0.000 0.525 146 I N -1.764 118.872 120.570 0.110 0.000 3.042 146 I HA 0.846 5.044 4.170 0.048 0.000 0.310 146 I C -0.512 175.739 176.117 0.225 0.000 1.117 146 I CA -1.962 59.362 61.300 0.041 0.000 1.003 146 I CB 1.871 39.782 38.000 -0.149 0.000 1.228 146 I HN 0.834 nan 8.210 nan 0.000 0.443 147 A N 3.759 126.729 122.820 0.249 0.000 2.301 147 A HA 0.859 5.208 4.320 0.048 0.000 0.298 147 A C -0.311 177.568 177.584 0.492 0.000 1.185 147 A CA -0.592 51.696 52.037 0.418 0.000 0.830 147 A CB 0.576 19.807 19.000 0.384 0.000 1.112 147 A HN 0.713 nan 8.150 nan 0.000 0.508 148 R N 0.748 121.584 120.500 0.560 0.000 2.739 148 R HA 0.391 4.760 4.340 0.048 0.000 0.271 148 R C -1.001 175.284 176.300 -0.025 0.000 1.010 148 R CA -0.792 55.453 56.100 0.241 0.000 0.897 148 R CB 1.910 32.223 30.300 0.022 0.000 1.236 148 R HN 0.840 nan 8.270 nan 0.000 0.466 149 R N 1.040 121.111 120.500 -0.716 0.000 2.280 149 R HA 0.387 4.756 4.340 0.048 0.000 0.326 149 R C -0.686 175.410 176.300 -0.341 0.000 1.080 149 R CA 0.135 55.741 56.100 -0.824 0.000 1.002 149 R CB 0.511 29.901 30.300 -1.517 0.000 1.136 149 R HN 0.642 nan 8.270 nan 0.000 0.509 150 S N 2.140 117.779 115.700 -0.102 0.000 2.843 150 S HA 0.464 4.962 4.470 0.048 0.000 0.301 150 S C -1.425 173.176 174.600 0.003 0.000 1.206 150 S CA -0.875 57.280 58.200 -0.075 0.000 0.875 150 S CB 0.921 63.995 63.200 -0.209 0.000 1.248 150 S HN 0.416 nan 8.310 nan 0.000 0.555 151 K N 0.901 121.279 120.400 -0.036 0.000 2.168 151 K HA 0.473 4.821 4.320 0.048 0.000 0.258 151 K C 0.663 177.237 176.600 -0.042 0.000 1.010 151 K CA -0.225 56.041 56.287 -0.037 0.000 0.929 151 K CB 0.487 32.953 32.500 -0.057 0.000 0.998 151 K HN 0.695 nan 8.250 nan 0.000 0.479 152 G N 0.352 109.108 108.800 -0.074 0.000 2.890 152 G HA2 0.349 4.338 3.960 0.048 0.000 0.189 152 G HA3 0.349 4.338 3.960 0.048 0.000 0.189 152 G C -1.140 173.825 174.900 0.108 0.000 1.342 152 G CA -0.501 44.525 45.100 -0.123 0.000 1.026 152 G HN 0.433 nan 8.290 nan 0.000 0.579 153 F N 0.948 120.977 119.950 0.132 0.000 2.424 153 F HA 0.473 5.028 4.527 0.048 0.000 0.356 153 F C 1.051 176.879 175.800 0.047 0.000 1.110 153 F CA 0.427 58.491 58.000 0.107 0.000 1.161 153 F CB 0.841 39.907 39.000 0.112 0.000 1.115 153 F HN 0.977 nan 8.300 nan 0.000 0.507 154 G N 4.204 112.575 108.800 -0.714 0.000 2.273 154 G HA2 -0.320 3.669 3.960 0.048 0.000 0.280 154 G HA3 -0.320 3.669 3.960 0.048 0.000 0.280 154 G C -0.597 174.167 174.900 -0.227 0.000 1.047 154 G CA 0.345 45.081 45.100 -0.606 0.000 0.869 154 G HN 0.973 nan 8.290 nan 0.000 0.502 155 N N -0.133 118.480 118.700 -0.145 0.000 2.655 155 N HA 0.180 4.949 4.740 0.048 0.000 0.277 155 N C 0.476 175.944 175.510 -0.070 0.000 1.177 155 N CA -0.188 52.817 53.050 -0.075 0.000 0.882 155 N CB 0.548 39.018 38.487 -0.028 0.000 1.481 155 N HN 0.194 nan 8.380 nan 0.000 0.547 156 N N 2.328 120.985 118.700 -0.071 0.000 2.314 156 N HA 0.058 4.827 4.740 0.048 0.000 0.200 156 N C 0.385 175.864 175.510 -0.051 0.000 1.135 156 N CA 0.109 53.120 53.050 -0.065 0.000 0.835 156 N CB 0.494 38.940 38.487 -0.068 0.000 0.989 156 N HN 0.199 nan 8.380 nan 0.000 0.478 157 V N -0.443 119.445 119.914 -0.043 0.000 2.840 157 V HA 0.118 4.267 4.120 0.048 0.000 0.234 157 V C 0.738 176.814 176.094 -0.031 0.000 1.159 157 V CA 0.108 62.387 62.300 -0.035 0.000 1.194 157 V CB -0.311 31.495 31.823 -0.028 0.000 0.971 157 V HN 0.309 nan 8.190 nan 0.000 0.494 158 E N 1.708 121.893 120.200 -0.025 0.000 2.344 158 E HA 0.293 4.672 4.350 0.048 0.000 0.270 158 E C -0.687 175.896 176.600 -0.029 0.000 1.021 158 E CA -0.110 56.279 56.400 -0.019 0.000 0.887 158 E CB 1.224 30.920 29.700 -0.005 0.000 0.997 158 E HN 0.364 nan 8.360 nan 0.000 0.429 159 V N 1.070 120.962 119.914 -0.037 0.000 2.769 159 V HA 0.981 5.130 4.120 0.048 0.000 0.312 159 V C -0.385 175.670 176.094 -0.064 0.000 1.058 159 V CA -0.396 61.866 62.300 -0.063 0.000 0.952 159 V CB 1.348 33.114 31.823 -0.096 0.000 1.019 159 V HN 0.791 nan 8.190 nan 0.000 0.445 160 A N 2.081 124.853 122.820 -0.080 0.000 2.612 160 A HA 0.693 5.042 4.320 0.048 0.000 0.293 160 A C -1.662 175.894 177.584 -0.047 0.000 1.075 160 A CA -0.797 51.216 52.037 -0.040 0.000 0.680 160 A CB 0.976 19.994 19.000 0.031 0.000 1.279 160 A HN 0.959 nan 8.150 nan 0.000 0.411 161 W N 1.531 122.862 121.300 0.052 0.000 2.368 161 W HA 0.553 5.241 4.660 0.046 0.000 0.316 161 W C 0.840 177.381 176.519 0.037 0.000 1.375 161 W CA 0.547 57.932 57.345 0.066 0.000 1.261 161 W CB 0.710 30.200 29.460 0.050 0.000 1.298 161 W HN 0.597 nan 8.180 nan 0.000 0.539 162 R N 2.867 123.515 120.500 0.246 0.000 2.808 162 R HA 0.545 4.914 4.340 0.048 0.000 0.272 162 R C -1.475 174.826 176.300 0.001 0.000 0.995 162 R CA -1.105 54.972 56.100 -0.038 0.000 0.917 162 R CB 1.311 31.274 30.300 -0.562 0.000 1.217 162 R HN 0.234 nan 8.270 nan 0.000 0.471 163 c N 2.396 121.017 118.600 0.034 0.000 2.281 163 c HA 0.371 4.970 4.570 0.048 0.000 0.336 163 c C -0.556 173.541 174.090 0.011 0.000 1.217 163 c CA -0.568 55.851 56.329 0.151 0.000 1.730 163 c CB -1.498 41.194 42.510 0.303 0.000 2.338 163 c HN 0.548 nan 8.230 nan 0.000 0.521 164 Y N 1.565 121.960 120.300 0.158 0.000 2.330 164 Y HA 0.280 4.858 4.550 0.046 0.000 0.336 164 Y C 0.943 176.902 175.900 0.099 0.000 1.036 164 Y CA -0.285 57.878 58.100 0.105 0.000 1.125 164 Y CB 0.698 39.199 38.460 0.068 0.000 1.194 164 Y HN 0.600 nan 8.280 nan 0.000 0.469 165 E N 3.448 123.782 120.200 0.224 0.000 2.376 165 E HA -0.005 4.374 4.350 0.048 0.000 0.266 165 E C 0.494 177.189 176.600 0.159 0.000 1.009 165 E CA -0.064 56.438 56.400 0.170 0.000 0.902 165 E CB 0.832 30.600 29.700 0.112 0.000 0.972 165 E HN 0.701 nan 8.360 nan 0.000 0.439 166 K N 2.120 122.597 120.400 0.129 0.000 2.147 166 K HA -0.190 4.159 4.320 0.048 0.000 0.205 166 K C 1.916 178.561 176.600 0.075 0.000 1.049 166 K CA 1.193 57.543 56.287 0.105 0.000 0.936 166 K CB -0.073 32.489 32.500 0.104 0.000 0.722 166 K HN 0.495 nan 8.250 nan 0.000 0.446 167 A N 1.536 124.394 122.820 0.065 0.000 2.076 167 A HA -0.155 4.194 4.320 0.048 0.000 0.220 167 A C 2.086 179.696 177.584 0.043 0.000 1.160 167 A CA 1.966 54.028 52.037 0.041 0.000 0.653 167 A CB -0.478 18.542 19.000 0.033 0.000 0.801 167 A HN 0.388 nan 8.150 nan 0.000 0.455 168 S N -1.259 114.481 115.700 0.066 0.000 2.558 168 S HA 0.340 4.839 4.470 0.048 0.000 0.217 168 S C 0.472 175.091 174.600 0.031 0.000 0.975 168 S CA -0.347 57.896 58.200 0.072 0.000 0.912 168 S CB -0.446 62.834 63.200 0.134 0.000 0.776 168 S HN 0.352 nan 8.310 nan 0.000 0.526 169 L N 1.315 122.543 121.223 0.008 0.000 2.375 169 L HA 0.560 4.928 4.340 0.048 0.000 0.268 169 L C -0.465 176.397 176.870 -0.014 0.000 1.058 169 L CA -0.940 53.868 54.840 -0.053 0.000 0.803 169 L CB 1.398 43.412 42.059 -0.074 0.000 1.212 169 L HN 0.159 nan 8.230 nan 0.000 0.451 170 L N 1.243 122.447 121.223 -0.031 0.000 2.319 170 L HA 0.222 4.591 4.340 0.048 0.000 0.281 170 L C 0.146 177.039 176.870 0.039 0.000 1.005 170 L CA -0.508 54.339 54.840 0.012 0.000 0.828 170 L CB 1.523 43.577 42.059 -0.009 0.000 1.227 170 L HN 0.528 nan 8.230 nan 0.000 0.415 171 Y N 2.314 122.589 120.300 -0.042 0.000 2.274 171 Y HA -0.262 4.317 4.550 0.050 0.000 0.290 171 Y C 2.550 178.439 175.900 -0.019 0.000 1.145 171 Y CA 2.006 60.081 58.100 -0.042 0.000 1.203 171 Y CB 0.346 38.798 38.460 -0.013 0.000 0.984 171 Y HN 0.760 nan 8.280 nan 0.000 0.533 172 S N -1.256 114.511 115.700 0.112 0.000 2.515 172 S HA 0.018 4.517 4.470 0.048 0.000 0.231 172 S C 0.439 175.067 174.600 0.047 0.000 0.987 172 S CA 0.325 58.569 58.200 0.074 0.000 0.936 172 S CB -0.773 62.472 63.200 0.075 0.000 0.766 172 S HN -0.010 nan 8.310 nan 0.000 0.528 173 V N 2.583 122.498 119.914 0.002 0.000 2.350 173 V HA 0.379 4.527 4.120 0.048 0.000 0.276 173 V C -0.721 175.368 176.094 -0.008 0.000 1.028 173 V CA -0.913 61.389 62.300 0.004 0.000 0.860 173 V CB 0.063 31.862 31.823 -0.040 0.000 0.990 173 V HN 0.319 nan 8.190 nan 0.000 0.453 174 Y N 3.151 123.374 120.300 -0.128 0.000 2.309 174 Y HA 0.604 5.184 4.550 0.050 0.000 0.327 174 Y C 0.567 176.438 175.900 -0.048 0.000 1.172 174 Y CA 0.171 58.210 58.100 -0.102 0.000 1.280 174 Y CB 1.388 39.783 38.460 -0.109 0.000 1.234 174 Y HN 0.753 nan 8.280 nan 0.000 0.512 175 A N 2.754 125.601 122.820 0.046 0.000 2.515 175 A HA 0.460 4.809 4.320 0.048 0.000 0.296 175 A C -0.852 176.771 177.584 0.064 0.000 1.094 175 A CA -1.019 51.042 52.037 0.040 0.000 0.718 175 A CB 1.070 19.997 19.000 -0.121 0.000 1.307 175 A HN 0.709 nan 8.150 nan 0.000 0.408 176 E N -0.138 120.046 120.200 -0.025 0.000 2.452 176 E HA 0.323 4.702 4.350 0.048 0.000 0.261 176 E C -0.020 176.443 176.600 -0.228 0.000 0.987 176 E CA 0.176 56.404 56.400 -0.286 0.000 0.926 176 E CB 0.158 29.624 29.700 -0.391 0.000 0.934 176 E HN 0.835 nan 8.360 nan 0.000 0.452 177 c N 1.580 120.146 118.600 -0.056 0.000 3.318 177 c HA 0.903 5.502 4.570 0.048 0.000 0.329 177 c C -0.232 174.079 174.090 0.368 0.000 1.449 177 c CA -0.724 55.760 56.329 0.257 0.000 1.397 177 c CB 0.475 43.131 42.510 0.245 0.000 1.810 177 c HN 0.813 nan 8.230 nan 0.000 0.449 178 A N 1.598 124.656 122.820 0.397 0.000 2.274 178 A HA 0.707 5.056 4.320 0.048 0.000 0.309 178 A C 0.498 178.118 177.584 0.060 0.000 1.226 178 A CA 0.423 52.601 52.037 0.235 0.000 0.853 178 A CB 0.111 19.212 19.000 0.168 0.000 1.146 178 A HN 1.914 nan 8.150 nan 0.000 0.518 179 S N 2.079 117.732 115.700 -0.077 0.000 2.606 179 S HA 0.064 4.563 4.470 0.048 0.000 0.257 179 S C 0.831 175.240 174.600 -0.319 0.000 1.327 179 S CA 0.150 58.071 58.200 -0.464 0.000 0.984 179 S CB 0.244 63.144 63.200 -0.500 0.000 0.941 179 S HN 0.880 nan 8.310 nan 0.000 0.576 180 N N -0.657 117.826 118.700 -0.362 0.000 2.515 180 N HA 0.028 4.797 4.740 0.048 0.000 0.191 180 N C 0.394 175.871 175.510 -0.054 0.000 1.182 180 N CA 0.070 53.081 53.050 -0.065 0.000 0.879 180 N CB -1.037 37.407 38.487 -0.072 0.000 0.984 180 N HN 0.488 nan 8.380 nan 0.000 0.453 181 c N -0.964 117.452 118.600 -0.307 0.000 3.104 181 c HA 0.594 5.193 4.570 0.048 0.000 0.284 181 c C 1.479 175.046 174.090 -0.871 0.000 1.326 181 c CA -0.273 55.823 56.329 -0.388 0.000 1.725 181 c CB -1.021 41.372 42.510 -0.196 0.000 2.156 181 c HN 0.603 nan 8.230 nan 0.000 0.638 182 G N 2.740 110.729 108.800 -1.351 0.000 2.221 182 G HA2 -0.204 3.785 3.960 0.048 0.000 0.265 182 G HA3 -0.204 3.785 3.960 0.048 0.000 0.265 182 G C 0.091 174.756 174.900 -0.392 0.000 1.041 182 G CA 0.851 45.289 45.100 -1.103 0.000 0.807 182 G HN 0.684 nan 8.290 nan 0.000 0.502 183 T N -3.499 110.911 114.554 -0.239 0.000 2.910 183 T HA 0.712 5.091 4.350 0.048 0.000 0.287 183 T C 0.405 175.140 174.700 0.059 0.000 1.050 183 T CA 0.123 62.191 62.100 -0.054 0.000 1.011 183 T CB 1.621 70.478 68.868 -0.019 0.000 1.195 183 T HN 0.458 nan 8.240 nan 0.000 0.540 184 T N 2.219 116.827 114.554 0.090 0.000 2.908 184 T HA 0.199 4.578 4.350 0.048 0.000 0.301 184 T C -0.817 173.979 174.700 0.159 0.000 1.019 184 T CA -0.038 62.094 62.100 0.053 0.000 1.152 184 T CB -0.346 68.534 68.868 0.021 0.000 0.966 184 T HN 0.496 nan 8.240 nan 0.000 0.540 185 W N 2.379 123.474 121.300 -0.343 0.000 3.075 185 W HA 0.456 5.144 4.660 0.047 0.000 0.334 185 W C -2.056 174.105 176.519 -0.597 0.000 1.243 185 W CA -1.150 56.034 57.345 -0.269 0.000 1.170 185 W CB 1.840 31.270 29.460 -0.051 0.000 1.452 185 W HN 0.531 nan 8.180 nan 0.000 0.572 186 Y N 1.581 121.836 120.300 -0.075 0.000 2.425 186 Y HA 0.518 5.097 4.550 0.048 0.000 0.344 186 Y C 0.046 176.006 175.900 0.100 0.000 0.969 186 Y CA -0.524 57.601 58.100 0.041 0.000 1.052 186 Y CB 1.742 40.228 38.460 0.044 0.000 1.215 186 Y HN 0.125 nan 8.280 nan 0.000 0.451 187 c N 4.190 122.803 118.600 0.023 0.000 2.802 187 c HA 0.574 5.172 4.570 0.048 0.000 0.307 187 c C -2.372 171.133 174.090 -0.975 0.000 1.222 187 c CA -1.809 54.320 56.329 -0.333 0.000 1.580 187 c CB 2.507 44.982 42.510 -0.059 0.000 2.119 187 c HN 0.525 nan 8.230 nan 0.000 0.479 188 P HA 0.340 nan 4.420 nan 0.000 0.269 188 P C -0.068 176.899 177.300 -0.556 0.000 1.209 188 P CA 0.983 63.363 63.100 -1.200 0.000 0.776 188 P CB 0.531 31.344 31.700 -1.479 0.000 0.876 189 G N 0.641 109.226 108.800 -0.358 0.000 2.698 189 G HA2 0.300 4.289 3.960 0.048 0.000 0.360 189 G HA3 0.300 4.289 3.960 0.048 0.000 0.360 189 G C -0.239 174.536 174.900 -0.209 0.000 1.005 189 G CA -0.462 44.543 45.100 -0.158 0.000 1.293 189 G HN 0.808 nan 8.290 nan 0.000 0.590 190 G N 0.437 109.117 108.800 -0.201 0.000 2.766 190 G HA2 0.852 4.840 3.960 0.048 0.000 0.288 190 G HA3 0.852 4.840 3.960 0.048 0.000 0.288 190 G C -0.829 173.930 174.900 -0.235 0.000 1.408 190 G CA -0.980 43.972 45.100 -0.246 0.000 0.852 190 G HN 0.458 nan 8.290 nan 0.000 0.487 191 R N -0.479 119.875 120.500 -0.243 0.000 2.778 191 R HA 0.470 4.839 4.340 0.048 0.000 0.277 191 R C 0.651 176.887 176.300 -0.106 0.000 0.977 191 R CA -0.841 55.158 56.100 -0.169 0.000 0.950 191 R CB 2.132 32.325 30.300 -0.178 0.000 1.165 191 R HN 0.616 nan 8.270 nan 0.000 0.474 192 R N 0.100 120.555 120.500 -0.076 0.000 2.290 192 R HA 0.138 4.507 4.340 0.048 0.000 0.197 192 R C 0.627 176.884 176.300 -0.071 0.000 0.913 192 R CA 0.679 56.739 56.100 -0.067 0.000 1.040 192 R CB 0.445 30.711 30.300 -0.056 0.000 0.992 192 R HN 0.992 nan 8.270 nan 0.000 0.500 193 G N 2.070 110.827 108.800 -0.070 0.000 2.147 193 G HA2 -0.310 3.679 3.960 0.048 0.000 0.244 193 G HA3 -0.310 3.679 3.960 0.048 0.000 0.244 193 G C 0.388 175.208 174.900 -0.134 0.000 1.005 193 G CA 0.560 45.609 45.100 -0.085 0.000 0.713 193 G HN 0.431 nan 8.290 nan 0.000 0.515 194 T N -1.762 112.719 114.554 -0.122 0.000 2.698 194 T HA 0.568 4.947 4.350 0.048 0.000 0.295 194 T C 0.934 175.457 174.700 -0.295 0.000 1.007 194 T CA 0.421 62.425 62.100 -0.160 0.000 0.980 194 T CB 1.434 70.248 68.868 -0.091 0.000 1.036 194 T HN 0.497 nan 8.240 nan 0.000 0.526 195 S N 0.901 116.417 115.700 -0.307 0.000 2.457 195 S HA 0.323 4.821 4.470 0.048 0.000 0.237 195 S C 0.604 175.202 174.600 -0.004 0.000 1.213 195 S CA -0.834 57.069 58.200 -0.496 0.000 1.218 195 S CB -0.523 62.384 63.200 -0.489 0.000 0.922 195 S HN 1.004 nan 8.310 nan 0.000 0.488 196 T N -1.534 113.072 114.554 0.087 0.000 2.881 196 T HA 0.448 4.826 4.350 0.048 0.000 0.278 196 T C 1.103 175.950 174.700 0.246 0.000 0.982 196 T CA -0.533 61.654 62.100 0.145 0.000 0.989 196 T CB 1.135 70.046 68.868 0.072 0.000 1.058 196 T HN 0.079 nan 8.240 nan 0.000 0.529 197 E N 0.173 120.460 120.200 0.144 0.000 2.085 197 E HA -0.078 4.301 4.350 0.048 0.000 0.194 197 E C 1.886 178.532 176.600 0.077 0.000 0.994 197 E CA 1.276 57.727 56.400 0.086 0.000 0.801 197 E CB -0.742 28.976 29.700 0.030 0.000 0.743 197 E HN 0.694 nan 8.360 nan 0.000 0.453 198 L N 0.744 122.015 121.223 0.081 0.000 2.127 198 L HA -0.206 4.162 4.340 0.048 0.000 0.211 198 L C 1.610 178.559 176.870 0.132 0.000 1.089 198 L CA 1.413 56.299 54.840 0.077 0.000 0.757 198 L CB -0.393 41.702 42.059 0.060 0.000 0.899 198 L HN 0.207 nan 8.230 nan 0.000 0.434 199 D N -0.047 120.474 120.400 0.202 0.000 2.378 199 D HA -0.139 4.530 4.640 0.048 0.000 0.222 199 D C 1.745 178.301 176.300 0.428 0.000 0.980 199 D CA 0.926 55.109 54.000 0.304 0.000 0.907 199 D CB 0.126 41.090 40.800 0.273 0.000 0.899 199 D HN 0.411 nan 8.370 nan 0.000 0.527 200 K N 0.174 120.695 120.400 0.203 0.000 2.379 200 K HA 0.086 4.435 4.320 0.048 0.000 0.194 200 K C 0.493 176.874 176.600 -0.366 0.000 1.031 200 K CA -0.046 56.172 56.287 -0.116 0.000 1.037 200 K CB 0.642 32.967 32.500 -0.291 0.000 0.824 200 K HN -0.189 nan 8.250 nan 0.000 0.516 201 R N 2.665 123.090 120.500 -0.125 0.000 3.701 201 R HA 0.085 4.454 4.340 0.048 0.000 0.210 201 R C -0.224 175.927 176.300 -0.248 0.000 1.598 201 R CA 0.215 56.180 56.100 -0.225 0.000 1.427 201 R CB -0.891 29.376 30.300 -0.054 0.000 1.339 201 R HN 0.406 nan 8.270 nan 0.000 0.720 202 H N -1.369 117.317 119.070 -0.641 0.000 2.967 202 H HA 0.336 4.920 4.556 0.047 0.000 0.318 202 H C -1.410 173.216 175.328 -1.170 0.000 1.375 202 H CA -0.884 54.704 56.048 -0.766 0.000 1.132 202 H CB 1.001 30.392 29.762 -0.619 0.000 1.848 202 H HN 0.096 nan 8.280 nan 0.000 0.524 203 Y N 0.197 120.294 120.300 -0.339 0.000 2.333 203 Y HA 0.250 4.828 4.550 0.047 0.000 0.324 203 Y C -0.092 175.734 175.900 -0.124 0.000 1.033 203 Y CA -0.794 57.074 58.100 -0.386 0.000 1.224 203 Y CB 2.013 39.853 38.460 -1.034 0.000 1.120 203 Y HN 0.556 nan 8.280 nan 0.000 0.457 204 T N 4.385 118.999 114.554 0.100 0.000 2.853 204 T HA 0.134 4.513 4.350 0.048 0.000 0.298 204 T C 0.208 175.017 174.700 0.183 0.000 0.978 204 T CA -0.014 62.156 62.100 0.117 0.000 1.152 204 T CB 0.178 69.110 68.868 0.108 0.000 0.914 204 T HN 0.484 nan 8.240 nan 0.000 0.539 205 E N 2.746 123.076 120.200 0.217 0.000 3.909 205 E HA 0.090 4.469 4.350 0.048 0.000 0.236 205 E C 0.671 177.374 176.600 0.172 0.000 1.222 205 E CA -0.266 56.287 56.400 0.254 0.000 1.205 205 E CB 0.612 30.575 29.700 0.439 0.000 1.249 205 E HN 0.636 nan 8.360 nan 0.000 0.411 206 E N 0.778 121.071 120.200 0.155 0.000 2.038 206 E HA -0.236 4.143 4.350 0.048 0.000 0.195 206 E C 1.947 178.567 176.600 0.033 0.000 1.000 206 E CA 1.974 58.461 56.400 0.145 0.000 0.803 206 E CB 0.248 30.033 29.700 0.143 0.000 0.750 206 E HN 0.574 nan 8.360 nan 0.000 0.448 207 E N 1.015 121.224 120.200 0.015 0.000 2.047 207 E HA -0.076 4.303 4.350 0.048 0.000 0.191 207 E C 2.255 178.767 176.600 -0.147 0.000 0.987 207 E CA 1.307 57.684 56.400 -0.038 0.000 0.799 207 E CB -1.315 28.385 29.700 -0.000 0.000 0.752 207 E HN 0.362 nan 8.360 nan 0.000 0.449 208 G N 0.358 109.044 108.800 -0.191 0.000 2.408 208 G HA2 -0.092 3.897 3.960 0.048 0.000 0.217 208 G HA3 -0.092 3.897 3.960 0.048 0.000 0.217 208 G C 1.866 176.137 174.900 -1.049 0.000 1.150 208 G CA 1.039 45.793 45.100 -0.576 0.000 0.776 208 G HN 0.478 nan 8.290 nan 0.000 0.542 209 I N -0.105 120.051 120.570 -0.689 0.000 2.286 209 I HA -0.070 4.129 4.170 0.048 0.000 0.245 209 I C 3.001 178.783 176.117 -0.559 0.000 1.104 209 I CA 0.673 61.617 61.300 -0.594 0.000 1.397 209 I CB -0.155 37.660 38.000 -0.308 0.000 1.072 209 I HN 0.041 nan 8.210 nan 0.000 0.417 210 R N 0.197 120.432 120.500 -0.442 0.000 2.091 210 R HA -0.212 4.156 4.340 0.048 0.000 0.238 210 R C 2.350 178.501 176.300 -0.249 0.000 1.136 210 R CA 1.271 57.167 56.100 -0.340 0.000 0.959 210 R CB -0.363 29.831 30.300 -0.176 0.000 0.856 210 R HN 0.424 nan 8.270 nan 0.000 0.437 211 Q N 0.475 120.129 119.800 -0.244 0.000 2.084 211 Q HA -0.126 4.243 4.340 0.048 0.000 0.202 211 Q C 2.013 177.903 176.000 -0.183 0.000 0.978 211 Q CA 1.745 57.440 55.803 -0.180 0.000 0.844 211 Q CB -0.034 28.606 28.738 -0.162 0.000 0.898 211 Q HN 0.346 nan 8.270 nan 0.000 0.426 212 A N 0.822 123.481 122.820 -0.268 0.000 1.908 212 A HA -0.173 4.176 4.320 0.048 0.000 0.218 212 A C 2.089 179.584 177.584 -0.147 0.000 1.181 212 A CA 1.359 53.281 52.037 -0.191 0.000 0.627 212 A CB -0.655 18.218 19.000 -0.212 0.000 0.818 212 A HN 0.427 nan 8.150 nan 0.000 0.445 213 I N -0.488 119.970 120.570 -0.186 0.000 2.252 213 I HA -0.163 4.036 4.170 0.048 0.000 0.245 213 I C 2.595 178.731 176.117 0.031 0.000 1.102 213 I CA 1.143 62.396 61.300 -0.078 0.000 1.385 213 I CB -0.497 37.394 38.000 -0.183 0.000 1.064 213 I HN 0.392 nan 8.210 nan 0.000 0.414 214 G N -0.036 108.746 108.800 -0.031 0.000 2.534 214 G HA2 -0.199 3.790 3.960 0.048 0.000 0.217 214 G HA3 -0.199 3.790 3.960 0.048 0.000 0.217 214 G C 1.695 176.592 174.900 -0.005 0.000 1.128 214 G CA 0.868 45.972 45.100 0.006 0.000 0.784 214 G HN 0.500 nan 8.290 nan 0.000 0.542 215 S N -0.365 115.308 115.700 -0.045 0.000 2.527 215 S HA 0.183 4.682 4.470 0.048 0.000 0.222 215 S C 0.792 175.340 174.600 -0.087 0.000 0.985 215 S CA -0.210 57.956 58.200 -0.057 0.000 0.921 215 S CB 0.037 63.200 63.200 -0.062 0.000 0.772 215 S HN -0.034 nan 8.310 nan 0.000 0.529 216 V N 3.523 123.353 119.914 -0.139 0.000 2.555 216 V HA 0.225 4.374 4.120 0.048 0.000 0.286 216 V C -0.101 175.861 176.094 -0.221 0.000 1.044 216 V CA -0.654 61.467 62.300 -0.299 0.000 1.026 216 V CB 0.683 32.069 31.823 -0.729 0.000 0.981 216 V HN 0.370 nan 8.190 nan 0.000 0.480 217 D N 2.761 123.053 120.400 -0.181 0.000 2.390 217 D HA 0.094 4.762 4.640 0.048 0.000 0.249 217 D C 0.414 176.671 176.300 -0.071 0.000 1.144 217 D CA 0.282 54.228 54.000 -0.090 0.000 0.880 217 D CB 1.283 42.042 40.800 -0.069 0.000 1.182 217 D HN 0.552 nan 8.370 nan 0.000 0.451 218 S N 2.307 118.030 115.700 0.038 0.000 2.552 218 S HA 0.053 4.552 4.470 0.048 0.000 0.289 218 S C -1.149 173.482 174.600 0.050 0.000 1.304 218 S CA -1.097 57.170 58.200 0.111 0.000 1.063 218 S CB 0.632 63.892 63.200 0.101 0.000 0.848 218 S HN 0.294 nan 8.310 nan 0.000 0.499 219 P HA 0.129 nan 4.420 nan 0.000 0.233 219 P C -0.163 177.152 177.300 0.025 0.000 1.167 219 P CA 0.212 63.331 63.100 0.032 0.000 0.770 219 P CB -0.250 31.476 31.700 0.043 0.000 0.837 220 c N 0.082 118.703 118.600 0.034 0.000 2.470 220 c HA 0.565 5.164 4.570 0.048 0.000 0.341 220 c C 1.198 175.300 174.090 0.020 0.000 1.190 220 c CA -0.485 55.858 56.329 0.023 0.000 1.904 220 c CB 1.517 44.041 42.510 0.023 0.000 2.354 220 c HN 0.262 nan 8.230 nan 0.000 0.509 221 S N 0.727 116.435 115.700 0.013 0.000 2.617 221 S HA 0.105 4.604 4.470 0.048 0.000 0.259 221 S C 0.729 175.337 174.600 0.013 0.000 1.301 221 S CA 0.055 58.261 58.200 0.011 0.000 0.984 221 S CB 0.522 63.727 63.200 0.007 0.000 0.954 221 S HN 0.690 nan 8.310 nan 0.000 0.572 222 E N -0.542 119.664 120.200 0.011 0.000 2.409 222 E HA -0.025 4.354 4.350 0.048 0.000 0.198 222 E C 1.215 177.820 176.600 0.009 0.000 1.024 222 E CA 0.765 57.171 56.400 0.011 0.000 0.861 222 E CB -0.145 29.560 29.700 0.009 0.000 0.788 222 E HN 0.577 nan 8.360 nan 0.000 0.521 223 V N 0.693 120.612 119.914 0.008 0.000 3.099 223 V HA 0.271 4.420 4.120 0.048 0.000 0.356 223 V C -0.505 175.594 176.094 0.009 0.000 1.364 223 V CA 0.079 62.384 62.300 0.008 0.000 1.229 223 V CB -0.225 31.602 31.823 0.006 0.000 1.227 223 V HN 0.235 nan 8.190 nan 0.000 0.493 224 E N -0.541 119.665 120.200 0.010 0.000 2.367 224 E HA 0.534 4.913 4.350 0.048 0.000 0.273 224 E C -1.414 175.193 176.600 0.012 0.000 0.903 224 E CA -0.783 55.624 56.400 0.011 0.000 0.764 224 E CB 2.930 32.637 29.700 0.011 0.000 1.252 224 E HN 0.094 nan 8.360 nan 0.000 0.446 225 V N 1.453 121.374 119.914 0.012 0.000 2.407 225 V HA 0.141 4.290 4.120 0.048 0.000 0.278 225 V C -0.174 175.926 176.094 0.012 0.000 1.037 225 V CA -0.769 61.538 62.300 0.012 0.000 0.900 225 V CB 1.283 33.115 31.823 0.014 0.000 0.983 225 V HN 0.819 nan 8.190 nan 0.000 0.459 226 c N 7.552 126.156 118.600 0.006 0.000 2.373 226 c HA 0.633 5.232 4.570 0.048 0.000 0.354 226 c C -0.102 173.988 174.090 0.001 0.000 1.249 226 c CA -0.527 55.803 56.329 0.001 0.000 1.784 226 c CB -1.203 41.301 42.510 -0.009 0.000 2.408 226 c HN 0.754 nan 8.230 nan 0.000 0.542 227 L N 10.081 131.311 121.223 0.012 0.000 2.294 227 L HA 0.455 4.824 4.340 0.048 0.000 0.283 227 L C -1.823 175.060 176.870 0.021 0.000 1.015 227 L CA -1.319 53.539 54.840 0.030 0.000 0.831 227 L CB 1.363 43.450 42.059 0.047 0.000 1.217 227 L HN 0.522 nan 8.230 nan 0.000 0.420 228 P HA 0.234 nan 4.420 nan 0.000 0.272 228 P C -1.015 176.272 177.300 -0.023 0.000 1.223 228 P CA -0.425 62.610 63.100 -0.108 0.000 0.784 228 P CB 1.187 32.737 31.700 -0.250 0.000 0.923 229 K N 0.476 120.811 120.400 -0.108 0.000 2.480 229 K HA 0.211 4.560 4.320 0.048 0.000 0.258 229 K C 0.336 176.982 176.600 0.077 0.000 0.990 229 K CA -0.548 55.792 56.287 0.089 0.000 0.857 229 K CB 1.170 33.726 32.500 0.094 0.000 1.384 229 K HN 0.303 nan 8.250 nan 0.000 0.446 230 D N 0.173 120.803 120.400 0.383 0.000 2.363 230 D HA -0.061 4.608 4.640 0.048 0.000 0.226 230 D C -0.182 176.415 176.300 0.496 0.000 1.020 230 D CA 0.504 54.825 54.000 0.536 0.000 0.892 230 D CB 0.259 41.480 40.800 0.703 0.000 0.900 230 D HN 0.466 nan 8.370 nan 0.000 0.531 231 E N -0.345 120.040 120.200 0.309 0.000 2.383 231 E HA 0.257 4.636 4.350 0.048 0.000 0.275 231 E C -1.011 175.622 176.600 0.055 0.000 0.918 231 E CA -0.922 55.622 56.400 0.239 0.000 0.764 231 E CB 1.046 30.844 29.700 0.164 0.000 1.252 231 E HN -0.163 nan 8.360 nan 0.000 0.449 232 N N 3.331 122.017 118.700 -0.022 0.000 2.530 232 N HA 0.308 5.077 4.740 0.048 0.000 0.273 232 N C -2.221 173.254 175.510 -0.059 0.000 1.173 232 N CA -0.840 52.184 53.050 -0.043 0.000 0.967 232 N CB 0.606 39.059 38.487 -0.057 0.000 1.109 232 N HN 0.397 nan 8.380 nan 0.000 0.453 233 P HA 0.425 nan 4.420 nan 0.000 0.280 233 P C -2.614 174.680 177.300 -0.010 0.000 1.272 233 P CA -1.243 61.845 63.100 -0.021 0.000 0.819 233 P CB 0.227 31.916 31.700 -0.018 0.000 1.122 234 P HA 0.128 nan 4.420 nan 0.000 0.277 234 P C -0.426 176.877 177.300 0.006 0.000 1.276 234 P CA -0.371 62.723 63.100 -0.010 0.000 0.788 234 P CB 0.407 32.094 31.700 -0.023 0.000 1.114 235 L N 0.888 122.120 121.223 0.014 0.000 2.331 235 L HA 0.208 4.577 4.340 0.048 0.000 0.278 235 L C -0.744 176.135 176.870 0.015 0.000 1.106 235 L CA -0.047 54.804 54.840 0.018 0.000 0.824 235 L CB -0.337 41.740 42.059 0.029 0.000 1.142 235 L HN 0.325 nan 8.230 nan 0.000 0.443 236 c N 6.619 125.227 118.600 0.013 0.000 2.264 236 c HA 0.482 5.081 4.570 0.048 0.000 0.322 236 c C 0.077 174.174 174.090 0.013 0.000 1.210 236 c CA -1.133 55.204 56.329 0.013 0.000 1.539 236 c CB -0.453 42.063 42.510 0.011 0.000 2.167 236 c HN 0.646 nan 8.230 nan 0.000 0.463 237 L N 3.050 124.282 121.223 0.014 0.000 2.307 237 L HA 0.338 4.707 4.340 0.048 0.000 0.282 237 L C -0.186 176.691 176.870 0.012 0.000 1.051 237 L CA -0.286 54.563 54.840 0.014 0.000 0.804 237 L CB 0.989 43.058 42.059 0.016 0.000 1.197 237 L HN 0.579 nan 8.230 nan 0.000 0.431 238 D N 2.907 123.313 120.400 0.010 0.000 2.531 238 D HA -0.052 4.617 4.640 0.048 0.000 0.239 238 D C 0.332 176.638 176.300 0.010 0.000 1.144 238 D CA 0.452 54.458 54.000 0.009 0.000 0.869 238 D CB 0.567 41.371 40.800 0.008 0.000 1.160 238 D HN 0.442 nan 8.370 nan 0.000 0.484 239 E N 1.076 121.282 120.200 0.009 0.000 2.437 239 E HA -0.022 4.356 4.350 0.048 0.000 0.263 239 E C -0.177 176.428 176.600 0.009 0.000 1.030 239 E CA -0.049 56.357 56.400 0.009 0.000 0.934 239 E CB 0.601 30.306 29.700 0.009 0.000 0.943 239 E HN 0.247 nan 8.360 nan 0.000 0.444 240 S N 2.178 117.884 115.700 0.009 0.000 2.533 240 S HA 0.263 4.762 4.470 0.048 0.000 0.282 240 S C 0.275 174.879 174.600 0.008 0.000 1.304 240 S CA -0.122 58.083 58.200 0.009 0.000 1.063 240 S CB 0.548 63.753 63.200 0.009 0.000 0.881 240 S HN 0.591 nan 8.310 nan 0.000 0.493 241 G N 2.671 111.475 108.800 0.007 0.000 2.634 241 G HA2 0.188 4.177 3.960 0.048 0.000 0.255 241 G HA3 0.188 4.177 3.960 0.048 0.000 0.255 241 G C -0.261 174.643 174.900 0.006 0.000 1.205 241 G CA -0.565 44.538 45.100 0.006 0.000 0.884 241 G HN 0.831 nan 8.290 nan 0.000 0.549 242 Q N -0.149 119.654 119.800 0.005 0.000 3.107 242 Q HA 0.246 4.615 4.340 0.048 0.000 0.268 242 Q C 1.182 177.185 176.000 0.005 0.000 1.382 242 Q CA -0.479 55.327 55.803 0.005 0.000 0.927 242 Q CB -0.698 28.043 28.738 0.005 0.000 1.755 242 Q HN 0.586 nan 8.270 nan 0.000 0.545 243 I N 0.000 120.573 120.570 0.005 0.000 2.984 243 I HA 0.000 4.199 4.170 0.048 0.000 0.288 243 I CA 0.000 61.303 61.300 0.005 0.000 1.566 243 I CB 0.000 38.003 38.000 0.005 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494