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 2byn_1_A DATA FIRST_RESID -7 DATA SEQUENCE YKDDDDKLHS QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK DATA SEQUENCE ADSSTNEVDL VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA DATA SEQUENCE YSSTRPVQVL SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGATcAV DATA SEQUENCE KFGSWVYSGF EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP DATA SEQUENCE EPYIDVNLVV KFRERR 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 -7 Y HA 0.000 nan 4.550 nan 0.000 0.201 -7 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 -7 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 -7 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 -6 K N 1.351 121.688 120.400 -0.104 0.000 2.097 -6 K HA -0.116 4.215 4.320 0.018 0.000 0.206 -6 K C 1.096 177.611 176.600 -0.142 0.000 1.049 -6 K CA 2.605 58.794 56.287 -0.163 0.000 0.933 -6 K CB -0.358 32.109 32.500 -0.055 0.000 0.717 -6 K HN 0.345 nan 8.250 nan 0.000 0.442 -5 D N 1.221 121.577 120.400 -0.073 0.000 2.149 -5 D HA -0.169 4.482 4.640 0.018 0.000 0.198 -5 D C 1.295 177.553 176.300 -0.070 0.000 0.990 -5 D CA 1.298 55.269 54.000 -0.049 0.000 0.839 -5 D CB -0.310 40.485 40.800 -0.009 0.000 0.948 -5 D HN 0.387 nan 8.370 nan 0.000 0.460 -4 D N 0.552 120.883 120.400 -0.116 0.000 2.117 -4 D HA -0.117 4.534 4.640 0.018 0.000 0.198 -4 D C 1.515 177.719 176.300 -0.162 0.000 0.982 -4 D CA 0.919 54.842 54.000 -0.128 0.000 0.828 -4 D CB -0.305 40.407 40.800 -0.148 0.000 0.967 -4 D HN 0.257 nan 8.370 nan 0.000 0.464 -3 D N 0.609 120.856 120.400 -0.254 0.000 2.117 -3 D HA -0.107 4.545 4.640 0.018 0.000 0.198 -3 D C 1.559 177.814 176.300 -0.076 0.000 0.982 -3 D CA 0.826 54.717 54.000 -0.182 0.000 0.828 -3 D CB 0.009 40.669 40.800 -0.233 0.000 0.967 -3 D HN 0.037 nan 8.370 nan 0.000 0.464 -2 D N 0.401 120.753 120.400 -0.080 0.000 2.149 -2 D HA -0.136 4.515 4.640 0.018 0.000 0.198 -2 D C 1.782 178.099 176.300 0.027 0.000 0.990 -2 D CA 0.936 54.918 54.000 -0.030 0.000 0.839 -2 D CB -0.027 40.746 40.800 -0.044 0.000 0.948 -2 D HN 0.232 nan 8.370 nan 0.000 0.460 -1 K N 0.016 120.415 120.400 -0.002 0.000 2.062 -1 K HA -0.010 4.321 4.320 0.018 0.000 0.205 -1 K C 2.073 178.679 176.600 0.010 0.000 1.051 -1 K CA 0.075 56.366 56.287 0.007 0.000 0.941 -1 K CB 0.025 32.522 32.500 -0.006 0.000 0.719 -1 K HN 0.066 nan 8.250 nan 0.000 0.440 0 L N 0.944 122.167 121.223 0.000 0.000 2.083 0 L HA -0.213 4.139 4.340 0.018 0.000 0.209 0 L C 2.312 179.193 176.870 0.017 0.000 1.083 0 L CA 1.987 56.826 54.840 -0.002 0.000 0.752 0 L CB -0.674 41.375 42.059 -0.017 0.000 0.899 0 L HN 0.326 nan 8.230 nan 0.000 0.433 1 H N -0.600 118.441 119.070 -0.048 0.000 2.389 1 H HA -0.124 4.437 4.556 0.008 0.000 0.299 1 H C 2.436 177.745 175.328 -0.032 0.000 1.081 1 H CA 1.776 57.799 56.048 -0.041 0.000 1.345 1 H CB 0.285 30.021 29.762 -0.042 0.000 1.393 1 H HN 0.432 nan 8.280 nan 0.000 0.520 2 S N -0.206 115.524 115.700 0.051 0.000 2.368 2 S HA -0.212 4.269 4.470 0.018 0.000 0.224 2 S C 2.072 176.631 174.600 -0.068 0.000 1.029 2 S CA 1.217 59.417 58.200 0.000 0.000 0.988 2 S CB -0.301 62.923 63.200 0.040 0.000 0.838 2 S HN 0.594 nan 8.310 nan 0.000 0.462 3 Q N 1.239 121.004 119.800 -0.058 0.000 2.061 3 Q HA -0.043 4.308 4.340 0.018 0.000 0.204 3 Q C 2.686 178.616 176.000 -0.116 0.000 0.984 3 Q CA 1.548 57.306 55.803 -0.075 0.000 0.846 3 Q CB -0.621 28.086 28.738 -0.051 0.000 0.902 3 Q HN 0.774 nan 8.270 nan 0.000 0.421 4 A N 1.600 124.339 122.820 -0.135 0.000 1.883 4 A HA -0.253 4.078 4.320 0.018 0.000 0.217 4 A C 1.804 179.274 177.584 -0.191 0.000 1.186 4 A CA 1.737 53.678 52.037 -0.160 0.000 0.624 4 A CB -0.654 18.239 19.000 -0.178 0.000 0.822 4 A HN 0.320 nan 8.150 nan 0.000 0.444 5 N N -0.275 118.278 118.700 -0.246 0.000 2.069 5 N HA -0.162 4.589 4.740 0.018 0.000 0.191 5 N C 1.613 177.027 175.510 -0.161 0.000 1.031 5 N CA 1.673 54.617 53.050 -0.176 0.000 0.852 5 N CB -0.594 37.794 38.487 -0.165 0.000 1.018 5 N HN 0.423 nan 8.380 nan 0.000 0.423 6 L N 0.934 122.035 121.223 -0.204 0.000 2.056 6 L HA 0.033 4.384 4.340 0.018 0.000 0.207 6 L C 2.133 178.770 176.870 -0.388 0.000 1.078 6 L CA 1.342 55.993 54.840 -0.315 0.000 0.749 6 L CB -0.544 41.377 42.059 -0.229 0.000 0.901 6 L HN 0.113 nan 8.230 nan 0.000 0.433 7 M N -1.026 118.415 119.600 -0.265 0.000 2.117 7 M HA -0.203 4.288 4.480 0.018 0.000 0.262 7 M C 2.433 178.579 176.300 -0.257 0.000 1.065 7 M CA 1.859 57.015 55.300 -0.240 0.000 1.114 7 M CB -0.394 32.116 32.600 -0.151 0.000 1.361 7 M HN 0.217 nan 8.290 nan 0.000 0.408 8 R N 0.690 121.066 120.500 -0.207 0.000 2.073 8 R HA -0.180 4.171 4.340 0.018 0.000 0.234 8 R C 2.148 178.302 176.300 -0.245 0.000 1.134 8 R CA 1.416 57.430 56.100 -0.144 0.000 0.952 8 R CB -0.423 29.855 30.300 -0.036 0.000 0.850 8 R HN 0.257 nan 8.270 nan 0.000 0.433 9 L N 1.633 122.582 121.223 -0.455 0.000 1.990 9 L HA -0.209 4.142 4.340 0.018 0.000 0.213 9 L C 1.836 178.148 176.870 -0.930 0.000 1.072 9 L CA 2.000 56.243 54.840 -0.994 0.000 0.755 9 L CB -0.489 40.734 42.059 -1.392 0.000 0.889 9 L HN 0.123 nan 8.230 nan 0.000 0.432 10 K N -1.026 118.803 120.400 -0.951 0.000 2.063 10 K HA -0.174 4.157 4.320 0.018 0.000 0.208 10 K C 2.354 178.494 176.600 -0.766 0.000 1.048 10 K CA 1.604 57.228 56.287 -1.104 0.000 0.928 10 K CB -0.435 31.552 32.500 -0.855 0.000 0.713 10 K HN 0.444 nan 8.250 nan 0.000 0.442 11 S N 1.156 116.611 115.700 -0.407 0.000 2.356 11 S HA -0.177 4.304 4.470 0.018 0.000 0.223 11 S C 1.450 175.949 174.600 -0.169 0.000 1.032 11 S CA 1.661 59.743 58.200 -0.196 0.000 1.005 11 S CB -0.309 62.818 63.200 -0.122 0.000 0.867 11 S HN 0.178 nan 8.310 nan 0.000 0.449 12 D N 1.296 121.576 120.400 -0.200 0.000 2.116 12 D HA -0.094 4.557 4.640 0.018 0.000 0.193 12 D C 1.933 178.154 176.300 -0.133 0.000 0.998 12 D CA 1.171 55.099 54.000 -0.122 0.000 0.836 12 D CB -0.447 40.313 40.800 -0.067 0.000 0.951 12 D HN 0.393 nan 8.370 nan 0.000 0.449 13 L N -0.880 120.161 121.223 -0.303 0.000 2.072 13 L HA -0.062 4.289 4.340 0.018 0.000 0.205 13 L C 2.363 179.263 176.870 0.049 0.000 1.079 13 L CA 0.876 55.597 54.840 -0.198 0.000 0.752 13 L CB -0.310 41.507 42.059 -0.404 0.000 0.906 13 L HN 0.051 nan 8.230 nan 0.000 0.436 14 F N -0.663 119.277 119.950 -0.017 0.000 2.317 14 F HA -0.008 4.530 4.527 0.019 0.000 0.293 14 F C 2.032 177.847 175.800 0.024 0.000 1.085 14 F CA 0.045 58.058 58.000 0.020 0.000 1.390 14 F CB 0.030 39.033 39.000 0.005 0.000 1.077 14 F HN 0.128 nan 8.300 nan 0.000 0.517 15 N N 0.184 118.989 118.700 0.175 0.000 2.325 15 N HA 0.049 4.800 4.740 0.018 0.000 0.182 15 N C -0.077 175.479 175.510 0.076 0.000 1.088 15 N CA 0.301 53.416 53.050 0.108 0.000 0.879 15 N CB 0.086 38.614 38.487 0.069 0.000 0.983 15 N HN -0.001 nan 8.380 nan 0.000 0.471 16 R N 0.684 121.225 120.500 0.068 0.000 2.233 16 R HA 0.287 4.639 4.340 0.018 0.000 0.334 16 R C -0.381 175.962 176.300 0.072 0.000 1.037 16 R CA -0.281 55.852 56.100 0.055 0.000 0.920 16 R CB 0.386 30.708 30.300 0.038 0.000 1.137 16 R HN -0.122 nan 8.270 nan 0.000 0.492 17 S N 2.617 118.358 115.700 0.069 0.000 3.488 17 S HA -0.102 4.379 4.470 0.018 0.000 0.492 17 S C -2.088 172.573 174.600 0.101 0.000 0.779 17 S CA -0.317 57.929 58.200 0.076 0.000 1.378 17 S CB -0.829 62.415 63.200 0.074 0.000 0.924 17 S HN 0.449 nan 8.310 nan 0.000 0.719 18 P HA 0.298 nan 4.420 nan 0.000 0.302 18 P C 0.538 177.916 177.300 0.131 0.000 1.301 18 P CA -0.795 62.375 63.100 0.117 0.000 0.745 18 P CB 0.292 32.046 31.700 0.089 0.000 1.331 19 M N 0.513 120.188 119.600 0.126 0.000 2.356 19 M HA -0.144 4.348 4.480 0.018 0.000 0.467 19 M C -0.516 175.881 176.300 0.162 0.000 1.544 19 M CA 0.491 55.879 55.300 0.147 0.000 0.831 19 M CB -1.516 31.146 32.600 0.104 0.000 2.044 19 M HN 0.231 nan 8.290 nan 0.000 0.522 20 Y N 9.107 129.458 120.300 0.086 0.000 2.620 20 Y HA 0.282 4.843 4.550 0.018 0.000 0.330 20 Y C -1.539 174.352 175.900 -0.015 0.000 1.186 20 Y CA -1.523 56.591 58.100 0.024 0.000 1.467 20 Y CB 0.421 38.889 38.460 0.013 0.000 1.262 20 Y HN 0.647 nan 8.280 nan 0.000 0.550 21 P HA 0.210 nan 4.420 nan 0.000 0.253 21 P C 0.223 177.148 177.300 -0.624 0.000 1.260 21 P CA 1.035 63.889 63.100 -0.410 0.000 0.800 21 P CB -0.166 31.384 31.700 -0.250 0.000 1.162 22 G N 1.327 109.210 108.800 -1.529 0.000 2.756 22 G HA2 -0.111 3.860 3.960 0.018 0.000 0.678 22 G HA3 -0.111 3.860 3.960 0.018 0.000 0.678 22 G C -3.131 171.110 174.900 -1.099 0.000 1.349 22 G CA -0.796 43.404 45.100 -1.500 0.000 0.847 22 G HN 0.088 nan 8.290 nan 0.000 0.548 23 P HA 0.495 nan 4.420 nan 0.000 0.274 23 P C 0.297 177.438 177.300 -0.265 0.000 1.246 23 P CA 0.634 63.442 63.100 -0.486 0.000 0.795 23 P CB 1.303 32.688 31.700 -0.525 0.000 1.006 24 T N -3.137 111.342 114.554 -0.125 0.000 2.812 24 T HA 0.367 4.728 4.350 0.018 0.000 0.294 24 T C 0.961 175.662 174.700 0.003 0.000 1.159 24 T CA -0.856 61.234 62.100 -0.016 0.000 1.008 24 T CB 1.353 70.205 68.868 -0.026 0.000 1.289 24 T HN 0.174 nan 8.240 nan 0.000 0.514 25 K N -0.008 120.409 120.400 0.029 0.000 2.209 25 K HA -0.064 4.267 4.320 0.018 0.000 0.204 25 K C 0.903 177.484 176.600 -0.031 0.000 1.048 25 K CA 1.457 57.749 56.287 0.007 0.000 0.940 25 K CB -0.089 32.404 32.500 -0.012 0.000 0.729 25 K HN 0.516 nan 8.250 nan 0.000 0.451 26 D N 0.281 120.665 120.400 -0.026 0.000 2.349 26 D HA -0.046 4.605 4.640 0.018 0.000 0.215 26 D C -0.169 176.119 176.300 -0.021 0.000 1.016 26 D CA 0.804 54.787 54.000 -0.029 0.000 0.870 26 D CB 0.351 41.137 40.800 -0.023 0.000 0.917 26 D HN 0.089 nan 8.370 nan 0.000 0.524 27 D N 0.313 120.701 120.400 -0.021 0.000 2.978 27 D HA 0.129 4.780 4.640 0.018 0.000 0.268 27 D C -2.736 173.546 176.300 -0.030 0.000 1.252 27 D CA -1.559 52.433 54.000 -0.014 0.000 0.771 27 D CB 1.295 42.098 40.800 0.004 0.000 1.361 27 D HN -0.131 nan 8.370 nan 0.000 0.558 28 P HA 0.357 nan 4.420 nan 0.000 0.276 28 P C -0.826 176.456 177.300 -0.031 0.000 1.252 28 P CA -0.789 62.293 63.100 -0.029 0.000 0.802 28 P CB 1.407 33.114 31.700 0.011 0.000 1.035 29 L N 0.566 121.763 121.223 -0.043 0.000 2.401 29 L HA 0.518 4.869 4.340 0.018 0.000 0.266 29 L C -0.622 176.269 176.870 0.034 0.000 0.991 29 L CA -0.167 54.664 54.840 -0.015 0.000 0.818 29 L CB 2.000 44.007 42.059 -0.086 0.000 1.321 29 L HN 0.252 nan 8.230 nan 0.000 0.413 30 T N 3.540 118.138 114.554 0.074 0.000 2.767 30 T HA 0.589 4.950 4.350 0.018 0.000 0.284 30 T C -0.677 174.114 174.700 0.150 0.000 0.973 30 T CA -0.311 61.844 62.100 0.093 0.000 0.996 30 T CB 1.107 70.020 68.868 0.074 0.000 0.927 30 T HN 0.343 nan 8.240 nan 0.000 0.456 31 V N 4.360 124.363 119.914 0.148 0.000 2.370 31 V HA 0.342 4.473 4.120 0.018 0.000 0.283 31 V C 0.529 176.705 176.094 0.137 0.000 1.023 31 V CA -0.780 61.638 62.300 0.197 0.000 0.857 31 V CB 1.515 33.439 31.823 0.168 0.000 0.985 31 V HN 0.934 nan 8.190 nan 0.000 0.443 32 T N 7.130 121.764 114.554 0.135 0.000 2.780 32 T HA 0.584 4.946 4.350 0.018 0.000 0.294 32 T C -0.222 174.495 174.700 0.030 0.000 0.949 32 T CA -0.131 62.010 62.100 0.068 0.000 1.074 32 T CB 0.418 69.313 68.868 0.045 0.000 0.910 32 T HN 0.340 nan 8.240 nan 0.000 0.501 33 L N 2.607 123.816 121.223 -0.025 0.000 2.334 33 L HA 0.810 5.161 4.340 0.018 0.000 0.276 33 L C 0.556 177.313 176.870 -0.190 0.000 1.014 33 L CA -0.824 53.927 54.840 -0.148 0.000 0.815 33 L CB 1.972 43.936 42.059 -0.159 0.000 1.268 33 L HN 0.789 nan 8.230 nan 0.000 0.428 34 G N 1.754 110.347 108.800 -0.344 0.000 2.719 34 G HA2 0.671 4.642 3.960 0.018 0.000 0.298 34 G HA3 0.671 4.642 3.960 0.018 0.000 0.298 34 G C -1.690 172.916 174.900 -0.490 0.000 1.411 34 G CA -0.315 44.626 45.100 -0.265 0.000 0.991 34 G HN 0.232 nan 8.290 nan 0.000 0.509 35 F N 0.678 120.543 119.950 -0.142 0.000 2.469 35 F HA 0.555 5.093 4.527 0.019 0.000 0.332 35 F C 0.582 176.338 175.800 -0.073 0.000 1.103 35 F CA -0.577 57.325 58.000 -0.164 0.000 0.979 35 F CB 2.926 41.733 39.000 -0.321 0.000 1.137 35 F HN 0.222 nan 8.300 nan 0.000 0.463 36 T N 4.793 119.427 114.554 0.133 0.000 2.821 36 T HA 0.337 4.698 4.350 0.018 0.000 0.307 36 T C -0.805 173.918 174.700 0.039 0.000 1.034 36 T CA -0.402 61.736 62.100 0.064 0.000 0.953 36 T CB 0.606 69.499 68.868 0.042 0.000 0.968 36 T HN 0.321 nan 8.240 nan 0.000 0.462 37 L N 4.081 125.355 121.223 0.086 0.000 2.278 37 L HA 0.343 4.694 4.340 0.018 0.000 0.287 37 L C 1.170 178.134 176.870 0.157 0.000 1.072 37 L CA 0.424 55.353 54.840 0.149 0.000 0.819 37 L CB 0.707 42.863 42.059 0.162 0.000 1.176 37 L HN 0.617 nan 8.230 nan 0.000 0.435 38 Q N 1.906 121.699 119.800 -0.012 0.000 2.259 38 Q HA 0.141 4.492 4.340 0.018 0.000 0.201 38 Q C -0.433 175.347 176.000 -0.367 0.000 0.938 38 Q CA 0.607 56.301 55.803 -0.182 0.000 0.872 38 Q CB 0.661 29.222 28.738 -0.295 0.000 0.971 38 Q HN 0.699 nan 8.270 nan 0.000 0.494 39 D N -1.068 119.230 120.400 -0.171 0.000 2.787 39 D HA 0.255 4.906 4.640 0.018 0.000 0.215 39 D C -1.589 174.776 176.300 0.107 0.000 1.246 39 D CA -0.358 53.528 54.000 -0.189 0.000 0.798 39 D CB 1.420 42.132 40.800 -0.147 0.000 1.649 39 D HN -0.059 nan 8.370 nan 0.000 0.507 40 I N 3.787 124.498 120.570 0.235 0.000 2.291 40 I HA 0.154 4.335 4.170 0.018 0.000 0.292 40 I C 1.374 177.611 176.117 0.201 0.000 1.064 40 I CA -0.490 60.878 61.300 0.114 0.000 1.269 40 I CB 1.402 39.336 38.000 -0.111 0.000 1.418 40 I HN 0.265 nan 8.210 nan 0.000 0.485 41 V N 5.190 125.178 119.914 0.123 0.000 2.446 41 V HA 0.021 4.152 4.120 0.018 0.000 0.244 41 V C 0.813 177.028 176.094 0.201 0.000 1.039 41 V CA 1.212 63.596 62.300 0.140 0.000 1.045 41 V CB -0.309 31.551 31.823 0.062 0.000 0.681 41 V HN 0.675 nan 8.190 nan 0.000 0.459 42 K N -0.453 120.028 120.400 0.135 0.000 2.523 42 K HA 0.685 5.016 4.320 0.018 0.000 0.257 42 K C -1.708 174.901 176.600 0.015 0.000 0.932 42 K CA -0.338 56.031 56.287 0.137 0.000 0.812 42 K CB 2.315 34.862 32.500 0.079 0.000 1.326 42 K HN 0.145 nan 8.250 nan 0.000 0.433 43 A N 2.899 125.752 122.820 0.054 0.000 2.375 43 A HA 0.302 4.633 4.320 0.018 0.000 0.291 43 A C -1.596 176.011 177.584 0.039 0.000 1.160 43 A CA -0.611 51.411 52.037 -0.024 0.000 0.747 43 A CB 1.102 20.054 19.000 -0.080 0.000 1.170 43 A HN 0.650 nan 8.150 nan 0.000 0.458 44 D N 2.645 123.042 120.400 -0.005 0.000 2.412 44 D HA 0.260 4.911 4.640 0.018 0.000 0.224 44 D C 1.260 177.556 176.300 -0.007 0.000 1.093 44 D CA 0.366 54.369 54.000 0.005 0.000 0.850 44 D CB 1.341 42.136 40.800 -0.008 0.000 1.046 44 D HN 0.437 nan 8.370 nan 0.000 0.507 45 S N 1.488 117.194 115.700 0.011 0.000 2.561 45 S HA -0.118 4.363 4.470 0.018 0.000 0.225 45 S C 1.680 176.279 174.600 -0.003 0.000 0.977 45 S CA 0.755 58.957 58.200 0.003 0.000 0.926 45 S CB -0.095 63.114 63.200 0.015 0.000 0.769 45 S HN 0.346 nan 8.310 nan 0.000 0.533 46 S N 1.552 117.251 115.700 -0.001 0.000 2.458 46 S HA -0.018 4.463 4.470 0.018 0.000 0.223 46 S C 1.695 176.289 174.600 -0.010 0.000 1.019 46 S CA 0.830 59.028 58.200 -0.003 0.000 0.937 46 S CB -0.719 62.482 63.200 0.001 0.000 0.788 46 S HN 0.733 nan 8.310 nan 0.000 0.511 47 T N -2.236 112.308 114.554 -0.017 0.000 3.004 47 T HA 0.291 4.652 4.350 0.018 0.000 0.266 47 T C 0.047 174.724 174.700 -0.039 0.000 0.986 47 T CA -0.222 61.864 62.100 -0.024 0.000 0.902 47 T CB -0.427 68.427 68.868 -0.023 0.000 1.118 47 T HN 0.215 nan 8.240 nan 0.000 0.522 48 N N 2.287 120.959 118.700 -0.047 0.000 2.696 48 N HA -0.129 4.622 4.740 0.018 0.000 0.256 48 N C -0.998 174.438 175.510 -0.123 0.000 1.031 48 N CA 0.840 53.846 53.050 -0.074 0.000 0.730 48 N CB -1.251 37.201 38.487 -0.059 0.000 0.894 48 N HN 0.762 nan 8.380 nan 0.000 0.544 49 E N -0.611 119.508 120.200 -0.134 0.000 2.234 49 E HA 0.627 4.988 4.350 0.018 0.000 0.266 49 E C -0.620 175.843 176.600 -0.228 0.000 0.877 49 E CA -0.835 55.450 56.400 -0.192 0.000 0.758 49 E CB 2.320 31.958 29.700 -0.103 0.000 1.170 49 E HN -0.026 nan 8.360 nan 0.000 0.415 50 V N 2.488 122.157 119.914 -0.408 0.000 2.680 50 V HA 0.312 4.443 4.120 0.018 0.000 0.309 50 V C -1.012 175.008 176.094 -0.123 0.000 1.052 50 V CA -0.888 61.220 62.300 -0.319 0.000 0.908 50 V CB 2.129 33.684 31.823 -0.445 0.000 1.001 50 V HN 0.636 nan 8.190 nan 0.000 0.431 51 D N 4.247 124.643 120.400 -0.008 0.000 2.344 51 D HA 0.614 5.265 4.640 0.018 0.000 0.239 51 D C -0.565 175.804 176.300 0.116 0.000 1.064 51 D CA -0.050 54.005 54.000 0.092 0.000 0.829 51 D CB 1.679 42.510 40.800 0.051 0.000 1.129 51 D HN 0.279 nan 8.370 nan 0.000 0.506 52 L N 1.069 122.414 121.223 0.203 0.000 2.330 52 L HA 0.659 5.010 4.340 0.018 0.000 0.271 52 L C -0.338 176.598 176.870 0.110 0.000 1.013 52 L CA -1.256 53.701 54.840 0.194 0.000 0.816 52 L CB 1.886 44.134 42.059 0.316 0.000 1.287 52 L HN -0.028 nan 8.230 nan 0.000 0.435 53 V N 2.249 122.201 119.914 0.063 0.000 2.448 53 V HA 0.533 4.664 4.120 0.018 0.000 0.295 53 V C -0.984 175.103 176.094 -0.012 0.000 1.025 53 V CA -0.512 61.742 62.300 -0.077 0.000 0.859 53 V CB 1.277 33.048 31.823 -0.088 0.000 0.988 53 V HN 0.688 nan 8.190 nan 0.000 0.431 54 Y N 2.615 122.914 120.300 -0.001 0.000 2.670 54 Y HA 0.742 5.303 4.550 0.018 0.000 0.334 54 Y C -1.565 174.391 175.900 0.093 0.000 1.185 54 Y CA -2.045 56.033 58.100 -0.036 0.000 1.053 54 Y CB 1.320 39.822 38.460 0.071 0.000 1.298 54 Y HN 0.485 nan 8.280 nan 0.000 0.459 55 Y N 0.739 121.173 120.300 0.224 0.000 2.331 55 Y HA 0.401 4.963 4.550 0.019 0.000 0.338 55 Y C -0.098 175.845 175.900 0.073 0.000 0.992 55 Y CA -1.058 57.087 58.100 0.075 0.000 1.121 55 Y CB 1.952 40.407 38.460 -0.007 0.000 1.184 55 Y HN 0.641 nan 8.280 nan 0.000 0.469 56 E N 4.359 124.621 120.200 0.104 0.000 2.073 56 E HA 0.096 4.457 4.350 0.018 0.000 0.269 56 E C -1.104 175.332 176.600 -0.275 0.000 0.917 56 E CA -0.665 55.572 56.400 -0.272 0.000 0.757 56 E CB 1.081 30.612 29.700 -0.282 0.000 1.111 56 E HN 0.678 nan 8.360 nan 0.000 0.410 57 Q N 4.077 123.711 119.800 -0.277 0.000 2.295 57 Q HA 0.115 4.466 4.340 0.018 0.000 0.259 57 Q C -0.939 174.977 176.000 -0.139 0.000 0.976 57 Q CA -0.103 55.598 55.803 -0.170 0.000 0.923 57 Q CB 0.843 29.511 28.738 -0.115 0.000 1.185 57 Q HN 0.527 nan 8.270 nan 0.000 0.410 58 Q N 3.827 123.623 119.800 -0.008 0.000 2.333 58 Q HA 0.532 4.883 4.340 0.018 0.000 0.267 58 Q C -1.056 175.085 176.000 0.236 0.000 1.012 58 Q CA -0.547 55.358 55.803 0.170 0.000 0.824 58 Q CB 2.256 31.212 28.738 0.363 0.000 1.290 58 Q HN 0.486 nan 8.270 nan 0.000 0.449 59 R N 1.939 122.588 120.500 0.248 0.000 2.686 59 R HA 0.638 4.989 4.340 0.018 0.000 0.283 59 R C -1.422 175.079 176.300 0.336 0.000 0.978 59 R CA -0.667 55.501 56.100 0.114 0.000 0.897 59 R CB 1.734 32.030 30.300 -0.007 0.000 1.192 59 R HN 0.739 nan 8.270 nan 0.000 0.457 60 W N 0.687 122.011 121.300 0.040 0.000 2.959 60 W HA 0.606 5.278 4.660 0.019 0.000 0.358 60 W C -1.858 174.662 176.519 0.002 0.000 1.228 60 W CA -1.067 56.304 57.345 0.044 0.000 1.183 60 W CB 1.121 30.657 29.460 0.127 0.000 1.467 60 W HN 0.345 nan 8.180 nan 0.000 0.578 61 K N 1.765 122.258 120.400 0.154 0.000 2.535 61 K HA 0.606 4.937 4.320 0.018 0.000 0.250 61 K C -1.906 174.714 176.600 0.032 0.000 0.948 61 K CA -0.571 55.706 56.287 -0.016 0.000 0.796 61 K CB 1.498 33.971 32.500 -0.046 0.000 1.216 61 K HN 0.697 nan 8.250 nan 0.000 0.432 62 L N 3.999 125.202 121.223 -0.033 0.000 2.341 62 L HA 0.360 4.711 4.340 0.018 0.000 0.278 62 L C 0.746 177.567 176.870 -0.081 0.000 1.005 62 L CA -1.060 53.713 54.840 -0.111 0.000 0.818 62 L CB 1.661 43.584 42.059 -0.226 0.000 1.259 62 L HN 0.695 nan 8.230 nan 0.000 0.418 63 N N 0.683 119.340 118.700 -0.072 0.000 2.223 63 N HA -0.144 4.607 4.740 0.018 0.000 0.185 63 N C 1.730 177.244 175.510 0.006 0.000 1.016 63 N CA 1.505 54.538 53.050 -0.028 0.000 0.863 63 N CB 0.028 38.508 38.487 -0.013 0.000 0.983 63 N HN 0.708 nan 8.380 nan 0.000 0.429 64 S N -0.347 115.347 115.700 -0.010 0.000 2.555 64 S HA 0.070 4.551 4.470 0.018 0.000 0.230 64 S C 1.488 176.151 174.600 0.105 0.000 0.978 64 S CA 0.313 58.544 58.200 0.050 0.000 0.934 64 S CB -0.199 63.033 63.200 0.053 0.000 0.766 64 S HN 0.238 nan 8.310 nan 0.000 0.533 65 L N 0.355 121.637 121.223 0.098 0.000 2.769 65 L HA 0.411 4.762 4.340 0.018 0.000 0.240 65 L C 0.358 177.397 176.870 0.281 0.000 1.163 65 L CA -0.154 54.809 54.840 0.206 0.000 0.962 65 L CB -0.108 42.053 42.059 0.170 0.000 1.258 65 L HN 0.281 nan 8.230 nan 0.000 0.513 66 M N 0.273 119.974 119.600 0.168 0.000 2.250 66 M HA 0.247 4.738 4.480 0.018 0.000 0.344 66 M C -0.652 175.838 176.300 0.316 0.000 1.150 66 M CA 0.090 55.452 55.300 0.104 0.000 1.147 66 M CB 0.829 33.437 32.600 0.013 0.000 1.498 66 M HN 0.127 nan 8.290 nan 0.000 0.461 67 W N 0.862 122.218 121.300 0.094 0.000 3.025 67 W HA 0.536 5.209 4.660 0.023 0.000 0.343 67 W C -1.918 174.707 176.519 0.176 0.000 1.246 67 W CA -0.992 56.432 57.345 0.131 0.000 1.178 67 W CB 0.530 30.027 29.460 0.061 0.000 1.463 67 W HN 0.402 nan 8.180 nan 0.000 0.578 68 D N 2.008 122.625 120.400 0.362 0.000 2.359 68 D HA 0.363 5.014 4.640 0.018 0.000 0.230 68 D C -1.544 174.980 176.300 0.374 0.000 1.118 68 D CA -2.536 51.581 54.000 0.195 0.000 0.844 68 D CB 2.010 42.900 40.800 0.150 0.000 1.059 68 D HN 0.040 nan 8.370 nan 0.000 0.493 69 P HA -0.144 nan 4.420 nan 0.000 0.217 69 P C 0.866 178.293 177.300 0.211 0.000 1.148 69 P CA 0.872 64.130 63.100 0.262 0.000 0.834 69 P CB 0.297 31.971 31.700 -0.043 0.000 0.783 70 N N -0.443 118.317 118.700 0.101 0.000 2.289 70 N HA -0.133 4.618 4.740 0.018 0.000 0.184 70 N C 1.335 176.852 175.510 0.011 0.000 1.016 70 N CA 1.021 54.099 53.050 0.047 0.000 0.872 70 N CB -0.424 38.071 38.487 0.013 0.000 0.973 70 N HN 0.397 nan 8.380 nan 0.000 0.433 71 E N -0.826 119.370 120.200 -0.006 0.000 2.481 71 E HA -0.029 4.333 4.350 0.018 0.000 0.195 71 E C -0.202 176.060 176.600 -0.563 0.000 1.047 71 E CA 0.401 56.630 56.400 -0.285 0.000 0.867 71 E CB 0.169 29.644 29.700 -0.375 0.000 0.858 71 E HN 0.428 nan 8.360 nan 0.000 0.513 72 Y N -0.549 119.784 120.300 0.054 0.000 2.658 72 Y HA 0.303 4.862 4.550 0.015 0.000 0.273 72 Y C 0.792 176.701 175.900 0.016 0.000 0.992 72 Y CA -0.409 57.685 58.100 -0.010 0.000 1.105 72 Y CB 1.177 39.592 38.460 -0.075 0.000 1.188 72 Y HN 0.007 nan 8.280 nan 0.000 0.616 73 G N 1.221 110.098 108.800 0.127 0.000 2.249 73 G HA2 -0.408 3.563 3.960 0.018 0.000 0.273 73 G HA3 -0.408 3.563 3.960 0.018 0.000 0.273 73 G C 0.370 175.346 174.900 0.126 0.000 1.036 73 G CA 0.599 45.780 45.100 0.136 0.000 0.824 73 G HN 0.801 nan 8.290 nan 0.000 0.504 74 N N -1.883 116.896 118.700 0.132 0.000 2.725 74 N HA -0.188 4.563 4.740 0.018 0.000 0.249 74 N C 0.473 176.071 175.510 0.147 0.000 1.103 74 N CA 0.676 53.793 53.050 0.111 0.000 0.707 74 N CB -0.765 37.757 38.487 0.057 0.000 1.043 74 N HN 0.718 nan 8.380 nan 0.000 0.553 75 I N 0.859 121.565 120.570 0.227 0.000 2.587 75 I HA -0.033 4.148 4.170 0.018 0.000 0.284 75 I C 1.862 178.248 176.117 0.449 0.000 1.134 75 I CA 0.520 61.985 61.300 0.275 0.000 1.410 75 I CB 0.737 38.855 38.000 0.196 0.000 1.392 75 I HN 0.246 nan 8.210 nan 0.000 0.545 76 T N 0.053 114.810 114.554 0.338 0.000 2.990 76 T HA 0.167 4.528 4.350 0.018 0.000 0.249 76 T C 0.031 174.987 174.700 0.426 0.000 1.039 76 T CA -0.123 62.148 62.100 0.285 0.000 1.036 76 T CB 0.023 68.967 68.868 0.127 0.000 0.994 76 T HN 0.687 nan 8.240 nan 0.000 0.489 77 D N 0.760 121.433 120.400 0.454 0.000 2.643 77 D HA 0.557 5.208 4.640 0.018 0.000 0.283 77 D C -0.986 175.552 176.300 0.396 0.000 1.242 77 D CA -1.272 52.967 54.000 0.398 0.000 0.863 77 D CB 0.874 41.754 40.800 0.133 0.000 1.382 77 D HN 0.328 nan 8.370 nan 0.000 0.444 78 F N -2.736 117.309 119.950 0.158 0.000 2.678 78 F HA 0.773 5.314 4.527 0.023 0.000 0.308 78 F C -1.041 174.786 175.800 0.045 0.000 1.118 78 F CA -1.239 56.789 58.000 0.047 0.000 0.959 78 F CB 1.262 40.225 39.000 -0.063 0.000 1.305 78 F HN 0.145 nan 8.300 nan 0.000 0.443 79 R N 1.002 121.630 120.500 0.213 0.000 2.357 79 R HA 0.719 5.070 4.340 0.018 0.000 0.296 79 R C -0.639 175.832 176.300 0.286 0.000 1.052 79 R CA -0.361 55.823 56.100 0.141 0.000 0.988 79 R CB 1.507 31.867 30.300 0.100 0.000 1.025 79 R HN 0.882 nan 8.270 nan 0.000 0.469 80 T N 0.375 115.052 114.554 0.206 0.000 2.923 80 T HA 0.258 4.619 4.350 0.018 0.000 0.311 80 T C -0.832 173.931 174.700 0.104 0.000 1.183 80 T CA -0.582 61.672 62.100 0.257 0.000 1.020 80 T CB 1.202 70.382 68.868 0.520 0.000 1.165 80 T HN 0.521 nan 8.240 nan 0.000 0.482 81 S N 2.166 117.909 115.700 0.072 0.000 2.558 81 S HA 0.263 4.745 4.470 0.018 0.000 0.293 81 S C 1.646 176.202 174.600 -0.074 0.000 1.292 81 S CA 0.297 58.498 58.200 0.002 0.000 1.063 81 S CB 0.146 63.342 63.200 -0.006 0.000 0.831 81 S HN 0.895 nan 8.310 nan 0.000 0.499 82 A N 4.796 127.534 122.820 -0.136 0.000 2.067 82 A HA 0.161 4.492 4.320 0.018 0.000 0.219 82 A C 2.252 179.708 177.584 -0.214 0.000 1.158 82 A CA 1.474 53.336 52.037 -0.292 0.000 0.661 82 A CB -1.005 17.642 19.000 -0.588 0.000 0.801 82 A HN 1.249 nan 8.150 nan 0.000 0.452 83 A N -0.237 122.497 122.820 -0.143 0.000 2.168 83 A HA -0.052 4.279 4.320 0.018 0.000 0.215 83 A C 1.406 178.895 177.584 -0.160 0.000 1.152 83 A CA 1.391 53.354 52.037 -0.123 0.000 0.716 83 A CB -0.318 18.634 19.000 -0.081 0.000 0.794 83 A HN 0.412 nan 8.150 nan 0.000 0.465 84 D N -0.173 120.091 120.400 -0.226 0.000 2.317 84 D HA 0.092 4.743 4.640 0.018 0.000 0.211 84 D C 0.839 176.821 176.300 -0.529 0.000 0.966 84 D CA 0.890 54.611 54.000 -0.465 0.000 0.876 84 D CB -0.007 40.413 40.800 -0.633 0.000 0.927 84 D HN 0.737 nan 8.370 nan 0.000 0.519 85 I N -4.724 115.705 120.570 -0.235 0.000 3.042 85 I HA 0.473 4.654 4.170 0.018 0.000 0.310 85 I C -0.765 175.422 176.117 0.117 0.000 1.117 85 I CA -1.549 59.737 61.300 -0.023 0.000 1.003 85 I CB 1.772 39.826 38.000 0.090 0.000 1.228 85 I HN -0.242 nan 8.210 nan 0.000 0.443 86 W N 4.047 125.417 121.300 0.116 0.000 2.210 86 W HA 0.508 5.178 4.660 0.017 0.000 0.330 86 W C -0.322 176.240 176.519 0.071 0.000 1.334 86 W CA 0.658 58.077 57.345 0.124 0.000 1.227 86 W CB 0.877 30.515 29.460 0.298 0.000 1.178 86 W HN 0.766 nan 8.180 nan 0.000 0.560 87 T N 4.972 118.957 114.554 -0.948 0.000 2.893 87 T HA 0.558 4.919 4.350 0.018 0.000 0.291 87 T C -2.615 170.942 174.700 -1.906 0.000 1.028 87 T CA -2.215 59.185 62.100 -1.166 0.000 0.995 87 T CB 1.726 70.267 68.868 -0.545 0.000 1.051 87 T HN 0.337 nan 8.240 nan 0.000 0.470 88 P HA 0.213 nan 4.420 nan 0.000 0.275 88 P C -0.309 176.767 177.300 -0.374 0.000 1.227 88 P CA -0.187 62.327 63.100 -0.977 0.000 0.781 88 P CB 0.585 31.963 31.700 -0.536 0.000 0.906 89 D N 2.961 123.304 120.400 -0.096 0.000 3.085 89 D HA 0.047 4.698 4.640 0.018 0.000 0.243 89 D C 0.170 176.565 176.300 0.159 0.000 1.232 89 D CA -0.263 53.772 54.000 0.057 0.000 0.913 89 D CB -0.512 40.388 40.800 0.166 0.000 1.108 89 D HN 0.072 nan 8.370 nan 0.000 0.468 90 I N 1.103 121.741 120.570 0.113 0.000 2.556 90 I HA 0.153 4.334 4.170 0.018 0.000 0.284 90 I C 0.526 176.777 176.117 0.223 0.000 1.114 90 I CA 0.147 61.554 61.300 0.179 0.000 1.418 90 I CB 0.549 38.631 38.000 0.137 0.000 1.394 90 I HN 0.028 nan 8.210 nan 0.000 0.552 91 T N 4.943 119.655 114.554 0.264 0.000 2.952 91 T HA 0.565 4.926 4.350 0.018 0.000 0.305 91 T C -0.107 174.646 174.700 0.089 0.000 1.064 91 T CA -0.591 61.645 62.100 0.227 0.000 1.008 91 T CB 1.934 70.987 68.868 0.308 0.000 1.078 91 T HN 0.693 nan 8.240 nan 0.000 0.459 92 A N 1.808 124.596 122.820 -0.054 0.000 2.450 92 A HA 0.446 4.777 4.320 0.018 0.000 0.255 92 A C 0.104 177.657 177.584 -0.052 0.000 1.096 92 A CA -0.016 51.724 52.037 -0.495 0.000 0.778 92 A CB -0.066 18.651 19.000 -0.472 0.000 1.031 92 A HN 0.890 nan 8.150 nan 0.000 0.494 93 Y N 1.305 121.505 120.300 -0.167 0.000 2.482 93 Y HA 0.088 4.649 4.550 0.018 0.000 0.270 93 Y C 1.628 177.547 175.900 0.030 0.000 1.152 93 Y CA 0.479 58.606 58.100 0.046 0.000 1.292 93 Y CB 0.050 38.546 38.460 0.060 0.000 1.070 93 Y HN 0.729 nan 8.280 nan 0.000 0.528 94 S N -1.594 114.172 115.700 0.110 0.000 2.901 94 S HA 0.212 4.693 4.470 0.018 0.000 0.248 94 S C 0.121 174.791 174.600 0.117 0.000 1.021 94 S CA -0.526 57.740 58.200 0.111 0.000 1.090 94 S CB -0.571 62.705 63.200 0.128 0.000 1.039 94 S HN 0.133 nan 8.310 nan 0.000 0.514 95 S N 1.386 117.130 115.700 0.073 0.000 2.579 95 S HA 0.384 4.865 4.470 0.018 0.000 0.275 95 S C 0.999 175.636 174.600 0.060 0.000 1.345 95 S CA 0.390 58.641 58.200 0.085 0.000 1.031 95 S CB 0.910 64.134 63.200 0.040 0.000 0.892 95 S HN 0.706 nan 8.310 nan 0.000 0.529 96 T N -1.195 113.394 114.554 0.057 0.000 3.003 96 T HA 0.376 4.737 4.350 0.018 0.000 0.261 96 T C 0.360 175.069 174.700 0.014 0.000 1.003 96 T CA -0.597 61.518 62.100 0.026 0.000 0.917 96 T CB -0.042 68.833 68.868 0.013 0.000 1.084 96 T HN 0.622 nan 8.240 nan 0.000 0.522 97 R N 1.235 121.748 120.500 0.021 0.000 2.740 97 R HA 0.534 4.885 4.340 0.018 0.000 0.273 97 R C -3.279 173.024 176.300 0.005 0.000 0.998 97 R CA -2.021 54.085 56.100 0.010 0.000 0.900 97 R CB 0.478 30.787 30.300 0.016 0.000 1.223 97 R HN 0.060 nan 8.270 nan 0.000 0.466 98 P HA 0.043 nan 4.420 nan 0.000 0.266 98 P C -0.098 177.204 177.300 0.003 0.000 1.195 98 P CA -0.311 62.780 63.100 -0.014 0.000 0.768 98 P CB 0.443 32.130 31.700 -0.021 0.000 0.838 99 V N 3.784 123.704 119.914 0.011 0.000 2.673 99 V HA -0.045 4.086 4.120 0.018 0.000 0.303 99 V C 0.720 176.814 176.094 0.001 0.000 1.046 99 V CA 0.476 62.790 62.300 0.024 0.000 1.126 99 V CB 0.042 31.898 31.823 0.055 0.000 0.934 99 V HN 0.504 nan 8.190 nan 0.000 0.487 100 Q N 3.091 122.883 119.800 -0.014 0.000 2.290 100 Q HA 0.454 4.806 4.340 0.018 0.000 0.259 100 Q C -0.939 175.036 176.000 -0.042 0.000 0.941 100 Q CA -0.580 55.209 55.803 -0.025 0.000 0.912 100 Q CB 2.061 30.784 28.738 -0.026 0.000 1.244 100 Q HN 0.600 nan 8.270 nan 0.000 0.441 101 V N 5.001 124.897 119.914 -0.030 0.000 2.461 101 V HA 0.105 4.236 4.120 0.018 0.000 0.275 101 V C 0.781 176.851 176.094 -0.041 0.000 1.047 101 V CA 0.063 62.341 62.300 -0.037 0.000 0.955 101 V CB 0.875 32.691 31.823 -0.011 0.000 0.988 101 V HN 0.795 nan 8.190 nan 0.000 0.471 102 L N 3.651 124.840 121.223 -0.056 0.000 2.664 102 L HA 0.243 4.594 4.340 0.018 0.000 0.233 102 L C 0.833 177.672 176.870 -0.052 0.000 1.113 102 L CA 0.221 55.033 54.840 -0.047 0.000 0.896 102 L CB 0.438 42.472 42.059 -0.042 0.000 1.163 102 L HN 0.771 nan 8.230 nan 0.000 0.497 103 S N -0.975 114.684 115.700 -0.068 0.000 2.568 103 S HA 0.687 5.168 4.470 0.018 0.000 0.293 103 S C -2.862 171.714 174.600 -0.039 0.000 1.089 103 S CA -1.572 56.579 58.200 -0.083 0.000 0.945 103 S CB 1.952 65.057 63.200 -0.159 0.000 1.077 103 S HN -0.226 nan 8.310 nan 0.000 0.485 104 P HA 0.182 nan 4.420 nan 0.000 0.271 104 P C -0.900 176.457 177.300 0.095 0.000 1.218 104 P CA -0.216 62.900 63.100 0.026 0.000 0.780 104 P CB 0.134 31.845 31.700 0.018 0.000 0.901 105 Q N 2.021 121.898 119.800 0.128 0.000 3.026 105 Q HA 0.347 4.698 4.340 0.018 0.000 0.258 105 Q C -0.202 175.904 176.000 0.177 0.000 1.388 105 Q CA 0.213 56.156 55.803 0.232 0.000 1.000 105 Q CB -0.529 28.288 28.738 0.132 0.000 1.634 105 Q HN 0.440 nan 8.270 nan 0.000 0.571 106 I N 0.384 121.115 120.570 0.268 0.000 2.656 106 I HA 0.639 4.820 4.170 0.018 0.000 0.292 106 I C -0.772 175.476 176.117 0.218 0.000 1.144 106 I CA -0.940 60.444 61.300 0.140 0.000 1.038 106 I CB 2.106 40.161 38.000 0.093 0.000 1.244 106 I HN 0.289 nan 8.210 nan 0.000 0.420 107 A N 4.959 127.827 122.820 0.080 0.000 2.386 107 A HA 0.918 5.249 4.320 0.018 0.000 0.308 107 A C -1.208 176.356 177.584 -0.034 0.000 1.128 107 A CA -0.623 51.452 52.037 0.064 0.000 0.789 107 A CB 1.892 20.825 19.000 -0.111 0.000 1.325 107 A HN 0.379 nan 8.150 nan 0.000 0.437 108 V N 1.055 120.913 119.914 -0.093 0.000 2.417 108 V HA 0.460 4.591 4.120 0.018 0.000 0.291 108 V C -0.519 175.401 176.094 -0.290 0.000 1.024 108 V CA -0.448 61.751 62.300 -0.169 0.000 0.861 108 V CB 1.375 33.133 31.823 -0.107 0.000 0.985 108 V HN 0.621 nan 8.190 nan 0.000 0.436 109 V N 4.130 123.759 119.914 -0.475 0.000 2.435 109 V HA 0.517 4.648 4.120 0.018 0.000 0.290 109 V C 0.354 176.286 176.094 -0.271 0.000 1.030 109 V CA -0.272 61.741 62.300 -0.479 0.000 0.881 109 V CB 1.853 33.247 31.823 -0.715 0.000 0.983 109 V HN 0.931 nan 8.190 nan 0.000 0.445 110 T N 2.335 116.772 114.554 -0.195 0.000 2.945 110 T HA 0.304 4.665 4.350 0.018 0.000 0.286 110 T C 1.117 175.485 174.700 -0.554 0.000 1.025 110 T CA -0.102 61.868 62.100 -0.216 0.000 1.039 110 T CB 1.161 69.873 68.868 -0.261 0.000 1.068 110 T HN 0.984 nan 8.240 nan 0.000 0.497 111 H N 0.464 118.986 119.070 -0.913 0.000 2.489 111 H HA -0.050 4.517 4.556 0.019 0.000 0.293 111 H C 1.374 176.166 175.328 -0.893 0.000 1.066 111 H CA 1.623 56.615 56.048 -1.760 0.000 1.305 111 H CB -0.137 28.761 29.762 -1.440 0.000 1.386 111 H HN 0.538 nan 8.280 nan 0.000 0.551 112 D N -0.145 119.670 120.400 -0.975 0.000 2.349 112 D HA 0.057 4.708 4.640 0.018 0.000 0.224 112 D C 1.656 177.761 176.300 -0.325 0.000 1.029 112 D CA 0.582 54.248 54.000 -0.557 0.000 0.879 112 D CB -0.419 40.064 40.800 -0.528 0.000 0.906 112 D HN 0.671 nan 8.370 nan 0.000 0.528 113 G N 0.254 108.874 108.800 -0.301 0.000 2.175 113 G HA2 -0.269 3.702 3.960 0.018 0.000 0.244 113 G HA3 -0.269 3.702 3.960 0.018 0.000 0.244 113 G C 0.318 175.104 174.900 -0.190 0.000 0.982 113 G CA 0.320 45.329 45.100 -0.150 0.000 0.641 113 G HN 0.821 nan 8.290 nan 0.000 0.527 114 S N -0.552 114.992 115.700 -0.261 0.000 2.565 114 S HA 0.722 5.203 4.470 0.018 0.000 0.276 114 S C 0.023 174.390 174.600 -0.389 0.000 1.326 114 S CA -0.084 57.937 58.200 -0.299 0.000 1.045 114 S CB 2.498 65.543 63.200 -0.259 0.000 0.918 114 S HN 1.110 nan 8.310 nan 0.000 0.505 115 V N 4.188 123.732 119.914 -0.617 0.000 2.604 115 V HA 0.552 4.683 4.120 0.018 0.000 0.305 115 V C -0.280 175.378 176.094 -0.728 0.000 1.043 115 V CA -0.719 61.112 62.300 -0.782 0.000 0.888 115 V CB 1.740 32.775 31.823 -1.313 0.000 0.995 115 V HN 1.034 nan 8.190 nan 0.000 0.429 116 M N 5.027 124.366 119.600 -0.435 0.000 2.321 116 M HA 0.667 5.159 4.480 0.018 0.000 0.315 116 M C -2.221 174.053 176.300 -0.042 0.000 1.052 116 M CA -0.557 54.604 55.300 -0.231 0.000 0.936 116 M CB 1.797 34.310 32.600 -0.145 0.000 1.639 116 M HN 0.669 nan 8.290 nan 0.000 0.433 117 F N 6.421 126.290 119.950 -0.135 0.000 2.557 117 F HA 0.590 5.128 4.527 0.019 0.000 0.316 117 F C -1.624 174.168 175.800 -0.014 0.000 1.141 117 F CA -1.064 56.919 58.000 -0.029 0.000 0.922 117 F CB 1.335 40.405 39.000 0.117 0.000 1.194 117 F HN 0.475 nan 8.300 nan 0.000 0.443 118 I N 7.964 128.292 120.570 -0.404 0.000 2.833 118 I HA 0.239 4.420 4.170 0.018 0.000 0.286 118 I C -2.454 173.339 176.117 -0.539 0.000 1.287 118 I CA -1.655 59.406 61.300 -0.397 0.000 1.046 118 I CB 0.900 38.761 38.000 -0.230 0.000 1.612 118 I HN 0.296 nan 8.210 nan 0.000 0.585 119 P HA 0.128 nan 4.420 nan 0.000 0.266 119 P C -0.110 177.061 177.300 -0.216 0.000 1.215 119 P CA 0.092 62.893 63.100 -0.498 0.000 0.763 119 P CB 1.166 32.572 31.700 -0.489 0.000 0.806 120 A N 4.711 127.432 122.820 -0.166 0.000 2.366 120 A HA 0.386 4.717 4.320 0.018 0.000 0.272 120 A C 0.107 177.619 177.584 -0.120 0.000 1.135 120 A CA -0.208 51.817 52.037 -0.019 0.000 0.804 120 A CB 0.287 19.303 19.000 0.026 0.000 1.064 120 A HN 0.593 nan 8.150 nan 0.000 0.499 121 Q N 0.723 120.356 119.800 -0.279 0.000 2.389 121 Q HA 0.460 4.811 4.340 0.018 0.000 0.277 121 Q C -0.836 174.891 176.000 -0.454 0.000 1.082 121 Q CA -0.767 54.815 55.803 -0.368 0.000 0.810 121 Q CB 2.869 31.351 28.738 -0.426 0.000 1.374 121 Q HN 0.776 nan 8.270 nan 0.000 0.422 122 R N 1.918 122.278 120.500 -0.233 0.000 2.295 122 R HA 0.515 4.867 4.340 0.018 0.000 0.324 122 R C -1.613 174.652 176.300 -0.059 0.000 0.968 122 R CA -0.561 55.452 56.100 -0.145 0.000 0.837 122 R CB 0.697 30.956 30.300 -0.068 0.000 1.133 122 R HN 0.526 nan 8.270 nan 0.000 0.450 123 L N 3.007 124.250 121.223 0.032 0.000 2.356 123 L HA 0.429 4.780 4.340 0.018 0.000 0.277 123 L C -1.143 175.862 176.870 0.225 0.000 0.996 123 L CA -0.013 54.928 54.840 0.169 0.000 0.822 123 L CB 2.318 44.584 42.059 0.345 0.000 1.256 123 L HN 0.517 nan 8.230 nan 0.000 0.413 124 S N 5.609 121.415 115.700 0.177 0.000 2.457 124 S HA 0.725 5.206 4.470 0.018 0.000 0.289 124 S C -0.682 174.063 174.600 0.241 0.000 1.163 124 S CA -0.343 57.955 58.200 0.164 0.000 1.078 124 S CB 0.307 63.546 63.200 0.065 0.000 0.987 124 S HN 0.513 nan 8.310 nan 0.000 0.482 125 F N -0.054 119.896 119.950 -0.000 0.000 2.664 125 F HA 0.679 5.217 4.527 0.019 0.000 0.317 125 F C -0.843 174.950 175.800 -0.011 0.000 1.108 125 F CA -1.686 56.305 58.000 -0.015 0.000 0.957 125 F CB 1.049 40.027 39.000 -0.036 0.000 1.365 125 F HN 0.247 nan 8.300 nan 0.000 0.475 126 M N 3.142 122.703 119.600 -0.065 0.000 2.251 126 M HA 0.350 4.841 4.480 0.018 0.000 0.346 126 M C -0.886 175.248 176.300 -0.276 0.000 1.499 126 M CA 0.006 55.224 55.300 -0.138 0.000 1.128 126 M CB 0.424 33.029 32.600 0.008 0.000 1.809 126 M HN 0.701 nan 8.290 nan 0.000 0.464 127 c N 3.804 122.196 118.600 -0.347 0.000 2.871 127 c HA 0.347 4.928 4.570 0.018 0.000 0.378 127 c C -1.312 172.691 174.090 -0.146 0.000 1.052 127 c CA -0.913 55.244 56.329 -0.286 0.000 1.250 127 c CB 1.594 43.754 42.510 -0.583 0.000 1.689 127 c HN 0.855 nan 8.230 nan 0.000 0.506 128 D N 6.399 126.760 120.400 -0.065 0.000 2.380 128 D HA 0.400 5.051 4.640 0.018 0.000 0.230 128 D C -1.539 174.740 176.300 -0.034 0.000 1.154 128 D CA -1.761 52.212 54.000 -0.044 0.000 0.859 128 D CB 1.535 42.316 40.800 -0.031 0.000 1.045 128 D HN 0.518 nan 8.370 nan 0.000 0.495 129 P HA 0.074 nan 4.420 nan 0.000 0.255 129 P C -0.101 177.151 177.300 -0.080 0.000 1.427 129 P CA -0.267 62.808 63.100 -0.041 0.000 0.863 129 P CB -0.203 31.514 31.700 0.029 0.000 1.444 130 T N 0.696 115.212 114.554 -0.062 0.000 2.908 130 T HA 0.302 4.663 4.350 0.018 0.000 0.301 130 T C 1.524 176.170 174.700 -0.091 0.000 1.019 130 T CA 1.623 63.689 62.100 -0.057 0.000 1.152 130 T CB -0.057 68.787 68.868 -0.041 0.000 0.966 130 T HN 0.395 nan 8.240 nan 0.000 0.540 131 G N 2.004 110.757 108.800 -0.078 0.000 2.194 131 G HA2 -0.285 3.686 3.960 0.018 0.000 0.236 131 G HA3 -0.285 3.686 3.960 0.018 0.000 0.236 131 G C 1.098 175.925 174.900 -0.122 0.000 0.987 131 G CA 0.223 45.267 45.100 -0.093 0.000 0.635 131 G HN 0.687 nan 8.290 nan 0.000 0.520 132 V N 2.167 121.997 119.914 -0.140 0.000 2.594 132 V HA -0.014 4.117 4.120 0.018 0.000 0.253 132 V C 2.070 178.158 176.094 -0.011 0.000 1.069 132 V CA 2.774 64.989 62.300 -0.142 0.000 1.082 132 V CB -0.184 31.584 31.823 -0.091 0.000 0.680 132 V HN 0.664 nan 8.190 nan 0.000 0.469 133 D N 0.036 120.438 120.400 0.003 0.000 2.413 133 D HA 0.076 4.727 4.640 0.018 0.000 0.237 133 D C 0.547 176.844 176.300 -0.005 0.000 1.171 133 D CA 0.658 54.667 54.000 0.015 0.000 0.839 133 D CB -0.125 40.687 40.800 0.020 0.000 0.950 133 D HN 0.581 nan 8.370 nan 0.000 0.499 134 S N -1.737 113.949 115.700 -0.022 0.000 2.671 134 S HA 0.333 4.814 4.470 0.018 0.000 0.299 134 S C 0.794 175.378 174.600 -0.027 0.000 1.116 134 S CA -0.801 57.384 58.200 -0.025 0.000 0.912 134 S CB 2.472 65.652 63.200 -0.034 0.000 1.130 134 S HN -0.060 nan 8.310 nan 0.000 0.501 135 E N 0.153 120.340 120.200 -0.022 0.000 2.153 135 E HA -0.142 4.219 4.350 0.018 0.000 0.194 135 E C 1.176 177.760 176.600 -0.028 0.000 0.988 135 E CA 1.373 57.761 56.400 -0.019 0.000 0.811 135 E CB -0.048 29.644 29.700 -0.014 0.000 0.746 135 E HN 0.735 nan 8.360 nan 0.000 0.466 136 E N -0.329 119.848 120.200 -0.037 0.000 2.106 136 E HA 0.067 4.428 4.350 0.018 0.000 0.192 136 E C 0.930 177.487 176.600 -0.072 0.000 0.984 136 E CA 0.769 57.141 56.400 -0.046 0.000 0.806 136 E CB -0.190 29.483 29.700 -0.046 0.000 0.750 136 E HN 0.352 nan 8.360 nan 0.000 0.458 137 G N -0.050 108.692 108.800 -0.096 0.000 2.796 137 G HA2 0.032 4.003 3.960 0.018 0.000 0.571 137 G HA3 0.032 4.003 3.960 0.018 0.000 0.571 137 G C -0.211 174.536 174.900 -0.255 0.000 1.370 137 G CA -0.593 44.401 45.100 -0.177 0.000 0.856 137 G HN 0.574 nan 8.290 nan 0.000 0.538 138 A N -0.922 121.600 122.820 -0.497 0.000 2.281 138 A HA 0.967 5.298 4.320 0.018 0.000 0.329 138 A C 0.329 177.670 177.584 -0.406 0.000 1.122 138 A CA 0.563 52.298 52.037 -0.504 0.000 0.850 138 A CB 1.532 20.096 19.000 -0.728 0.000 1.207 138 A HN 1.693 nan 8.150 nan 0.000 0.495 139 T N 0.321 114.781 114.554 -0.156 0.000 2.879 139 T HA 0.542 4.903 4.350 0.018 0.000 0.290 139 T C -0.878 173.895 174.700 0.121 0.000 0.993 139 T CA -0.213 61.901 62.100 0.022 0.000 0.975 139 T CB 0.715 69.591 68.868 0.013 0.000 0.981 139 T HN 0.747 nan 8.240 nan 0.000 0.439 140 c N 2.114 120.870 118.600 0.259 0.000 2.971 140 c HA 1.022 5.603 4.570 0.018 0.000 0.310 140 c C -0.201 174.037 174.090 0.247 0.000 1.285 140 c CA -0.648 55.843 56.329 0.270 0.000 1.593 140 c CB 1.426 44.145 42.510 0.350 0.000 2.076 140 c HN 1.082 nan 8.230 nan 0.000 0.472 141 A N 0.569 123.540 122.820 0.252 0.000 2.486 141 A HA 0.846 5.177 4.320 0.018 0.000 0.300 141 A C -1.527 176.109 177.584 0.086 0.000 1.048 141 A CA -0.438 51.666 52.037 0.111 0.000 0.696 141 A CB 1.583 20.625 19.000 0.070 0.000 1.278 141 A HN 1.407 nan 8.150 nan 0.000 0.405 142 V N 2.425 122.261 119.914 -0.130 0.000 2.733 142 V HA 0.538 4.669 4.120 0.018 0.000 0.306 142 V C -1.001 174.917 176.094 -0.293 0.000 1.084 142 V CA -0.725 61.412 62.300 -0.271 0.000 0.905 142 V CB 1.922 33.333 31.823 -0.686 0.000 1.010 142 V HN 0.920 nan 8.190 nan 0.000 0.424 143 K N 5.778 126.032 120.400 -0.243 0.000 2.174 143 K HA 0.611 4.942 4.320 0.018 0.000 0.275 143 K C -1.404 174.836 176.600 -0.601 0.000 1.015 143 K CA -0.068 56.086 56.287 -0.222 0.000 0.933 143 K CB 1.386 33.872 32.500 -0.022 0.000 1.025 143 K HN 0.546 nan 8.250 nan 0.000 0.463 144 F N 0.200 119.919 119.950 -0.385 0.000 2.532 144 F HA 0.628 5.166 4.527 0.018 0.000 0.321 144 F C 0.687 176.213 175.800 -0.456 0.000 1.089 144 F CA -0.362 57.399 58.000 -0.398 0.000 0.926 144 F CB 2.575 41.548 39.000 -0.044 0.000 1.168 144 F HN 0.676 nan 8.300 nan 0.000 0.459 145 G N 0.343 108.961 108.800 -0.304 0.000 2.441 145 G HA2 0.367 4.338 3.960 0.018 0.000 0.294 145 G HA3 0.367 4.338 3.960 0.018 0.000 0.294 145 G C -1.647 173.432 174.900 0.299 0.000 1.393 145 G CA -0.885 44.225 45.100 0.017 0.000 0.796 145 G HN 0.629 nan 8.290 nan 0.000 0.494 146 S N -0.743 115.187 115.700 0.382 0.000 2.572 146 S HA 0.183 4.664 4.470 0.018 0.000 0.279 146 S C 0.915 175.838 174.600 0.539 0.000 1.341 146 S CA 0.046 58.505 58.200 0.432 0.000 1.043 146 S CB 0.418 63.871 63.200 0.421 0.000 0.887 146 S HN 0.606 nan 8.310 nan 0.000 0.516 147 W N 3.812 125.264 121.300 0.253 0.000 2.494 147 W HA 0.036 4.707 4.660 0.018 0.000 0.286 147 W C 1.319 177.872 176.519 0.056 0.000 1.218 147 W CA 1.206 58.640 57.345 0.148 0.000 1.313 147 W CB 0.113 29.630 29.460 0.094 0.000 1.105 147 W HN 0.717 nan 8.180 nan 0.000 0.561 148 V N -3.221 116.755 119.914 0.104 0.000 3.604 148 V HA 0.265 4.396 4.120 0.018 0.000 0.277 148 V C -0.523 175.434 176.094 -0.227 0.000 1.399 148 V CA -0.069 62.145 62.300 -0.143 0.000 1.034 148 V CB -0.791 30.901 31.823 -0.218 0.000 0.824 148 V HN -0.049 nan 8.190 nan 0.000 0.439 149 Y N 2.392 122.776 120.300 0.141 0.000 2.341 149 Y HA 0.721 5.282 4.550 0.018 0.000 0.337 149 Y C 1.026 176.975 175.900 0.081 0.000 1.014 149 Y CA -0.150 58.017 58.100 0.111 0.000 1.111 149 Y CB 1.741 40.279 38.460 0.131 0.000 1.194 149 Y HN 0.275 nan 8.280 nan 0.000 0.462 150 S N 0.734 116.508 115.700 0.123 0.000 2.661 150 S HA 0.290 4.771 4.470 0.018 0.000 0.265 150 S C 1.552 176.066 174.600 -0.144 0.000 1.225 150 S CA -0.209 57.850 58.200 -0.236 0.000 0.986 150 S CB 0.880 63.734 63.200 -0.575 0.000 1.008 150 S HN 0.936 nan 8.310 nan 0.000 0.565 151 G N -0.252 108.343 108.800 -0.341 0.000 2.479 151 G HA2 -0.087 3.884 3.960 0.018 0.000 0.220 151 G HA3 -0.087 3.884 3.960 0.018 0.000 0.220 151 G C 0.725 175.614 174.900 -0.018 0.000 1.115 151 G CA 0.358 45.350 45.100 -0.180 0.000 0.757 151 G HN 0.608 nan 8.290 nan 0.000 0.560 152 F N 0.536 120.440 119.950 -0.076 0.000 2.661 152 F HA 0.213 4.751 4.527 0.018 0.000 0.298 152 F C 2.307 178.099 175.800 -0.013 0.000 1.137 152 F CA 0.378 58.356 58.000 -0.036 0.000 1.454 152 F CB 0.108 39.087 39.000 -0.035 0.000 1.103 152 F HN 0.238 nan 8.300 nan 0.000 0.577 153 E N -0.767 119.539 120.200 0.176 0.000 2.306 153 E HA 0.272 4.633 4.350 0.018 0.000 0.201 153 E C 0.203 176.793 176.600 -0.016 0.000 0.874 153 E CA 0.361 56.809 56.400 0.080 0.000 0.972 153 E CB 0.832 30.630 29.700 0.164 0.000 0.957 153 E HN 0.071 nan 8.360 nan 0.000 0.492 154 I N 1.768 122.362 120.570 0.039 0.000 2.410 154 I HA 0.251 4.432 4.170 0.018 0.000 0.286 154 I C -0.968 175.191 176.117 0.070 0.000 1.009 154 I CA -0.875 60.448 61.300 0.038 0.000 1.111 154 I CB 1.593 39.637 38.000 0.073 0.000 1.262 154 I HN -0.033 nan 8.210 nan 0.000 0.443 155 D N 6.702 127.140 120.400 0.063 0.000 2.229 155 D HA 0.595 5.246 4.640 0.018 0.000 0.249 155 D C -0.882 175.464 176.300 0.078 0.000 1.027 155 D CA -0.053 53.987 54.000 0.066 0.000 0.923 155 D CB 1.418 42.255 40.800 0.062 0.000 1.174 155 D HN 0.285 nan 8.370 nan 0.000 0.443 156 L N 2.187 123.455 121.223 0.076 0.000 2.342 156 L HA 0.564 4.915 4.340 0.018 0.000 0.271 156 L C 0.094 177.002 176.870 0.064 0.000 1.008 156 L CA -0.905 53.982 54.840 0.079 0.000 0.818 156 L CB 1.741 43.851 42.059 0.086 0.000 1.296 156 L HN 0.447 nan 8.230 nan 0.000 0.427 157 K N -0.285 120.150 120.400 0.059 0.000 2.495 157 K HA 0.790 5.121 4.320 0.018 0.000 0.268 157 K C -1.091 175.531 176.600 0.037 0.000 1.008 157 K CA -0.806 55.509 56.287 0.047 0.000 0.882 157 K CB 2.167 34.692 32.500 0.042 0.000 1.443 157 K HN 0.544 nan 8.250 nan 0.000 0.447 158 T N -2.111 112.462 114.554 0.032 0.000 2.908 158 T HA 0.282 4.643 4.350 0.018 0.000 0.290 158 T C -0.180 174.530 174.700 0.017 0.000 1.034 158 T CA -0.726 61.387 62.100 0.022 0.000 1.010 158 T CB 1.530 70.418 68.868 0.033 0.000 1.068 158 T HN 0.502 nan 8.240 nan 0.000 0.481 159 D N 0.705 121.110 120.400 0.009 0.000 2.194 159 D HA 0.110 4.761 4.640 0.018 0.000 0.204 159 D C 0.883 177.189 176.300 0.010 0.000 0.964 159 D CA 1.205 55.209 54.000 0.007 0.000 0.846 159 D CB 0.370 41.170 40.800 -0.000 0.000 0.962 159 D HN 0.714 nan 8.370 nan 0.000 0.490 160 T N -0.397 114.165 114.554 0.013 0.000 2.883 160 T HA 0.195 4.556 4.350 0.018 0.000 0.301 160 T C -0.792 173.921 174.700 0.021 0.000 1.158 160 T CA -0.754 61.356 62.100 0.015 0.000 1.007 160 T CB 1.871 70.747 68.868 0.013 0.000 1.186 160 T HN -0.139 nan 8.240 nan 0.000 0.499 161 D N 1.576 121.988 120.400 0.019 0.000 2.339 161 D HA 0.059 4.711 4.640 0.018 0.000 0.217 161 D C 0.013 176.323 176.300 0.017 0.000 1.050 161 D CA 0.026 54.039 54.000 0.021 0.000 0.856 161 D CB 0.272 41.083 40.800 0.018 0.000 0.922 161 D HN 0.307 nan 8.370 nan 0.000 0.518 162 Q N 1.055 120.865 119.800 0.016 0.000 2.322 162 Q HA 0.284 4.635 4.340 0.018 0.000 0.256 162 Q C -0.144 175.868 176.000 0.020 0.000 0.960 162 Q CA -0.689 55.122 55.803 0.012 0.000 0.934 162 Q CB 2.241 30.985 28.738 0.010 0.000 1.200 162 Q HN 0.017 nan 8.270 nan 0.000 0.435 163 V N 2.653 122.576 119.914 0.016 0.000 2.673 163 V HA -0.081 4.050 4.120 0.018 0.000 0.303 163 V C 0.607 176.719 176.094 0.030 0.000 1.046 163 V CA -0.007 62.311 62.300 0.030 0.000 1.126 163 V CB 0.702 32.524 31.823 -0.000 0.000 0.934 163 V HN 0.632 nan 8.190 nan 0.000 0.487 164 D N 4.135 124.562 120.400 0.045 0.000 2.346 164 D HA 0.140 4.791 4.640 0.018 0.000 0.260 164 D C 0.472 176.805 176.300 0.054 0.000 1.252 164 D CA 0.244 54.270 54.000 0.044 0.000 0.895 164 D CB 0.828 41.657 40.800 0.049 0.000 1.097 164 D HN 0.459 nan 8.370 nan 0.000 0.489 165 L N 2.851 124.105 121.223 0.051 0.000 2.728 165 L HA 0.031 4.382 4.340 0.018 0.000 0.238 165 L C 2.065 178.998 176.870 0.105 0.000 1.143 165 L CA -0.063 54.825 54.840 0.079 0.000 0.937 165 L CB 0.084 42.154 42.059 0.018 0.000 1.225 165 L HN 0.336 nan 8.230 nan 0.000 0.507 166 S N -1.959 113.786 115.700 0.075 0.000 2.515 166 S HA -0.040 4.441 4.470 0.018 0.000 0.231 166 S C 1.393 176.040 174.600 0.077 0.000 0.987 166 S CA 0.674 58.916 58.200 0.070 0.000 0.936 166 S CB -0.033 63.198 63.200 0.053 0.000 0.766 166 S HN 0.270 nan 8.310 nan 0.000 0.528 167 S N 0.271 116.017 115.700 0.077 0.000 2.664 167 S HA 0.319 4.800 4.470 0.018 0.000 0.245 167 S C -0.412 174.222 174.600 0.056 0.000 1.019 167 S CA -0.723 57.508 58.200 0.053 0.000 0.996 167 S CB -0.236 62.967 63.200 0.005 0.000 0.878 167 S HN 0.640 nan 8.310 nan 0.000 0.493 168 Y N 2.691 123.001 120.300 0.018 0.000 2.442 168 Y HA 0.196 4.757 4.550 0.018 0.000 0.330 168 Y C 0.080 176.036 175.900 0.094 0.000 1.129 168 Y CA -0.919 57.206 58.100 0.042 0.000 1.365 168 Y CB 0.132 38.612 38.460 0.033 0.000 1.233 168 Y HN 0.323 nan 8.280 nan 0.000 0.529 169 Y N 6.326 126.240 120.300 -0.644 0.000 2.677 169 Y HA 0.205 4.766 4.550 0.019 0.000 0.335 169 Y C 0.927 176.738 175.900 -0.149 0.000 1.162 169 Y CA -0.346 57.547 58.100 -0.346 0.000 1.483 169 Y CB 0.524 38.762 38.460 -0.370 0.000 1.209 169 Y HN 0.786 nan 8.280 nan 0.000 0.528 170 A N 3.612 126.236 122.820 -0.326 0.000 2.121 170 A HA -0.059 4.272 4.320 0.018 0.000 0.218 170 A C 1.661 178.984 177.584 -0.436 0.000 1.154 170 A CA 1.516 53.408 52.037 -0.242 0.000 0.679 170 A CB -0.245 18.681 19.000 -0.124 0.000 0.795 170 A HN 0.623 nan 8.150 nan 0.000 0.458 171 S N -0.326 114.740 115.700 -1.057 0.000 2.651 171 S HA 0.227 4.708 4.470 0.018 0.000 0.246 171 S C 0.507 174.748 174.600 -0.598 0.000 1.039 171 S CA -0.071 57.675 58.200 -0.756 0.000 1.013 171 S CB -0.079 62.789 63.200 -0.552 0.000 0.861 171 S HN 0.515 nan 8.310 nan 0.000 0.485 172 S N 1.722 117.154 115.700 -0.446 0.000 2.566 172 S HA 0.077 4.558 4.470 0.018 0.000 0.280 172 S C 1.444 176.049 174.600 0.007 0.000 1.343 172 S CA -0.125 58.100 58.200 0.041 0.000 1.036 172 S CB 0.417 63.728 63.200 0.186 0.000 0.866 172 S HN 0.214 nan 8.310 nan 0.000 0.526 173 K N 1.825 122.214 120.400 -0.018 0.000 2.280 173 K HA -0.034 4.297 4.320 0.018 0.000 0.202 173 K C -0.334 175.976 176.600 -0.484 0.000 1.047 173 K CA 1.208 57.319 56.287 -0.293 0.000 0.942 173 K CB -0.276 31.954 32.500 -0.450 0.000 0.739 173 K HN 0.644 nan 8.250 nan 0.000 0.457 174 Y N 0.991 121.404 120.300 0.189 0.000 2.409 174 Y HA 0.188 4.749 4.550 0.018 0.000 0.343 174 Y C 0.251 176.302 175.900 0.252 0.000 0.973 174 Y CA -1.553 56.691 58.100 0.239 0.000 1.064 174 Y CB 1.354 39.998 38.460 0.306 0.000 1.207 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.977 123.358 120.200 0.300 0.000 2.231 175 E HA 0.476 4.837 4.350 0.018 0.000 0.277 175 E C -1.092 175.554 176.600 0.076 0.000 0.999 175 E CA -0.712 55.781 56.400 0.155 0.000 0.827 175 E CB 1.172 30.924 29.700 0.087 0.000 1.101 175 E HN 0.411 nan 8.360 nan 0.000 0.393 176 I N 4.695 125.169 120.570 -0.160 0.000 2.342 176 I HA 0.055 4.236 4.170 0.018 0.000 0.291 176 I C 0.968 177.038 176.117 -0.078 0.000 1.010 176 I CA -0.345 60.845 61.300 -0.184 0.000 1.308 176 I CB 0.906 38.611 38.000 -0.492 0.000 1.400 176 I HN 0.832 nan 8.210 nan 0.000 0.488 177 L N 4.331 125.550 121.223 -0.008 0.000 2.221 177 L HA 0.069 4.420 4.340 0.018 0.000 0.202 177 L C 0.765 177.624 176.870 -0.017 0.000 1.074 177 L CA 0.637 55.472 54.840 -0.009 0.000 0.795 177 L CB -0.153 41.908 42.059 0.004 0.000 0.960 177 L HN 0.775 nan 8.230 nan 0.000 0.458 178 S N -1.144 114.550 115.700 -0.009 0.000 2.565 178 S HA 0.801 5.282 4.470 0.018 0.000 0.269 178 S C -1.029 173.561 174.600 -0.017 0.000 1.153 178 S CA -0.460 57.730 58.200 -0.016 0.000 0.835 178 S CB 2.545 65.742 63.200 -0.006 0.000 1.122 178 S HN 0.102 nan 8.310 nan 0.000 0.462 179 A N 1.457 124.260 122.820 -0.029 0.000 2.442 179 A HA 0.816 5.147 4.320 0.018 0.000 0.284 179 A C -0.253 177.311 177.584 -0.033 0.000 1.058 179 A CA -0.370 51.644 52.037 -0.039 0.000 0.738 179 A CB 1.010 19.973 19.000 -0.061 0.000 1.242 179 A HN 1.639 nan 8.150 nan 0.000 0.421 180 T N -0.142 114.390 114.554 -0.037 0.000 2.924 180 T HA 0.765 5.126 4.350 0.018 0.000 0.291 180 T C -0.709 173.967 174.700 -0.040 0.000 1.045 180 T CA -0.681 61.404 62.100 -0.024 0.000 1.015 180 T CB 1.658 70.520 68.868 -0.010 0.000 1.103 180 T HN 0.949 nan 8.240 nan 0.000 0.496 181 Q N 0.570 120.365 119.800 -0.009 0.000 2.294 181 Q HA 0.575 4.926 4.340 0.018 0.000 0.264 181 Q C -1.576 174.443 176.000 0.030 0.000 0.992 181 Q CA -0.861 54.946 55.803 0.007 0.000 0.747 181 Q CB 1.572 30.355 28.738 0.075 0.000 1.262 181 Q HN 0.619 nan 8.270 nan 0.000 0.452 182 T N 2.114 116.685 114.554 0.028 0.000 2.840 182 T HA 0.352 4.713 4.350 0.018 0.000 0.287 182 T C -0.551 174.175 174.700 0.044 0.000 0.991 182 T CA -0.709 61.411 62.100 0.033 0.000 0.964 182 T CB 1.485 70.366 68.868 0.022 0.000 0.954 182 T HN 0.571 nan 8.240 nan 0.000 0.438 183 R N 2.915 123.442 120.500 0.046 0.000 2.502 183 R HA 0.112 4.463 4.340 0.018 0.000 0.292 183 R C -0.381 175.944 176.300 0.042 0.000 0.998 183 R CA 0.435 56.565 56.100 0.050 0.000 1.056 183 R CB 0.337 30.665 30.300 0.045 0.000 0.939 183 R HN 0.625 nan 8.270 nan 0.000 0.411 184 Q N 2.655 122.483 119.800 0.045 0.000 2.377 184 Q HA 0.431 4.782 4.340 0.018 0.000 0.271 184 Q C -1.258 174.751 176.000 0.016 0.000 1.077 184 Q CA -1.144 54.678 55.803 0.032 0.000 0.820 184 Q CB 2.934 31.696 28.738 0.040 0.000 1.347 184 Q HN 0.336 nan 8.270 nan 0.000 0.444 185 V N 2.261 122.160 119.914 -0.025 0.000 2.384 185 V HA 0.288 4.419 4.120 0.018 0.000 0.287 185 V C -0.425 175.521 176.094 -0.247 0.000 1.020 185 V CA -0.828 61.397 62.300 -0.124 0.000 0.850 185 V CB 1.438 33.187 31.823 -0.123 0.000 0.987 185 V HN 0.648 nan 8.190 nan 0.000 0.436 186 Q N 3.666 123.295 119.800 -0.286 0.000 2.274 186 Q HA 0.581 4.932 4.340 0.018 0.000 0.260 186 Q C -1.004 174.625 176.000 -0.619 0.000 0.974 186 Q CA -0.516 55.074 55.803 -0.354 0.000 0.876 186 Q CB 2.457 31.118 28.738 -0.128 0.000 1.297 186 Q HN 0.735 nan 8.270 nan 0.000 0.446 187 H N 1.454 120.262 119.070 -0.437 0.000 2.679 187 H HA 0.439 5.007 4.556 0.018 0.000 0.360 187 H C -1.019 173.951 175.328 -0.598 0.000 1.105 187 H CA -0.363 55.487 56.048 -0.331 0.000 1.196 187 H CB 1.329 30.998 29.762 -0.155 0.000 1.636 187 H HN 0.514 nan 8.280 nan 0.000 0.531 188 Y N -0.071 120.321 120.300 0.154 0.000 2.425 188 Y HA 0.106 4.667 4.550 0.018 0.000 0.344 188 Y C 1.588 177.526 175.900 0.064 0.000 0.969 188 Y CA -0.639 57.502 58.100 0.068 0.000 1.052 188 Y CB 2.087 40.552 38.460 0.008 0.000 1.215 188 Y HN 0.571 nan 8.280 nan 0.000 0.451 189 S N 0.700 116.502 115.700 0.170 0.000 2.380 189 S HA -0.265 4.216 4.470 0.018 0.000 0.229 189 S C 1.974 176.632 174.600 0.096 0.000 1.043 189 S CA 2.173 60.434 58.200 0.102 0.000 1.038 189 S CB -0.466 62.779 63.200 0.074 0.000 0.872 189 S HN 0.955 nan 8.310 nan 0.000 0.456 190 C N -0.230 119.134 119.300 0.106 0.000 2.419 190 C HA 0.197 4.668 4.460 0.018 0.000 0.281 190 C C 1.080 176.122 174.990 0.087 0.000 1.336 190 C CA -1.347 57.714 59.018 0.072 0.000 1.770 190 C CB -1.786 25.977 27.740 0.039 0.000 1.929 190 C HN 0.497 nan 8.230 nan 0.000 0.509 191 C N 0.895 120.274 119.300 0.132 0.000 2.446 191 C HA 0.458 4.929 4.460 0.018 0.000 0.329 191 C C -1.345 173.734 174.990 0.149 0.000 1.166 191 C CA -0.562 58.545 59.018 0.149 0.000 1.341 191 C CB 1.337 29.203 27.740 0.210 0.000 1.970 191 C HN 0.251 nan 8.230 nan 0.000 0.452 192 P HA -0.069 nan 4.420 nan 0.000 0.220 192 P C -0.061 177.278 177.300 0.066 0.000 1.148 192 P CA 1.214 64.394 63.100 0.134 0.000 0.803 192 P CB 0.181 31.987 31.700 0.177 0.000 0.782 193 E N 1.402 121.563 120.200 -0.065 0.000 2.338 193 E HA 0.212 4.573 4.350 0.018 0.000 0.272 193 E C -2.130 174.166 176.600 -0.506 0.000 1.029 193 E CA -2.226 53.814 56.400 -0.600 0.000 0.872 193 E CB -0.624 28.730 29.700 -0.578 0.000 1.015 193 E HN 0.269 nan 8.360 nan 0.000 0.417 194 P HA 0.170 nan 4.420 nan 0.000 0.278 194 P C -1.216 175.704 177.300 -0.634 0.000 1.258 194 P CA -0.479 62.359 63.100 -0.437 0.000 0.811 194 P CB 0.558 32.050 31.700 -0.347 0.000 1.063 195 Y N 0.331 120.547 120.300 -0.140 0.000 2.376 195 Y HA 0.407 4.968 4.550 0.018 0.000 0.340 195 Y C 0.362 176.252 175.900 -0.016 0.000 0.965 195 Y CA -0.786 57.302 58.100 -0.019 0.000 1.078 195 Y CB 1.645 40.171 38.460 0.110 0.000 1.193 195 Y HN 0.088 nan 8.280 nan 0.000 0.452 196 I N 3.344 124.002 120.570 0.148 0.000 2.474 196 I HA 0.390 4.571 4.170 0.018 0.000 0.294 196 I C -0.733 175.492 176.117 0.180 0.000 1.005 196 I CA -0.965 60.401 61.300 0.110 0.000 1.113 196 I CB 1.346 39.385 38.000 0.066 0.000 1.289 196 I HN 0.734 nan 8.210 nan 0.000 0.436 197 D N 3.946 124.431 120.400 0.143 0.000 2.579 197 D HA 0.599 5.250 4.640 0.018 0.000 0.257 197 D C -1.322 175.033 176.300 0.092 0.000 1.176 197 D CA -0.629 53.443 54.000 0.120 0.000 0.914 197 D CB 2.073 42.954 40.800 0.135 0.000 1.431 197 D HN 0.115 nan 8.370 nan 0.000 0.454 198 V N 1.139 121.112 119.914 0.099 0.000 2.384 198 V HA 0.431 4.562 4.120 0.018 0.000 0.287 198 V C -0.564 175.598 176.094 0.113 0.000 1.020 198 V CA -0.811 61.559 62.300 0.117 0.000 0.850 198 V CB 0.995 32.915 31.823 0.162 0.000 0.987 198 V HN 0.618 nan 8.190 nan 0.000 0.436 199 N N 4.150 122.886 118.700 0.059 0.000 2.414 199 N HA 0.372 5.123 4.740 0.018 0.000 0.256 199 N C -0.937 174.555 175.510 -0.030 0.000 1.029 199 N CA -0.381 52.681 53.050 0.020 0.000 0.948 199 N CB 1.299 39.798 38.487 0.020 0.000 1.102 199 N HN 0.577 nan 8.380 nan 0.000 0.496 200 L N 5.215 126.382 121.223 -0.094 0.000 2.255 200 L HA 0.517 4.868 4.340 0.018 0.000 0.289 200 L C -1.293 175.488 176.870 -0.148 0.000 1.046 200 L CA -0.495 54.211 54.840 -0.223 0.000 0.816 200 L CB 0.907 42.681 42.059 -0.475 0.000 1.197 200 L HN 0.277 nan 8.230 nan 0.000 0.427 201 V N 6.204 126.064 119.914 -0.090 0.000 2.378 201 V HA 0.519 4.650 4.120 0.018 0.000 0.288 201 V C -0.428 175.663 176.094 -0.006 0.000 1.016 201 V CA -0.627 61.660 62.300 -0.022 0.000 0.840 201 V CB 1.763 33.587 31.823 0.002 0.000 0.994 201 V HN 0.498 nan 8.190 nan 0.000 0.431 202 V N 4.806 124.752 119.914 0.052 0.000 2.448 202 V HA 0.531 4.662 4.120 0.018 0.000 0.295 202 V C -0.200 176.041 176.094 0.244 0.000 1.025 202 V CA -0.904 61.454 62.300 0.097 0.000 0.859 202 V CB 1.890 33.743 31.823 0.049 0.000 0.988 202 V HN 0.871 nan 8.190 nan 0.000 0.431 203 K N 5.612 126.126 120.400 0.189 0.000 2.206 203 K HA 0.782 5.114 4.320 0.018 0.000 0.264 203 K C -1.072 175.663 176.600 0.226 0.000 0.967 203 K CA -0.365 56.017 56.287 0.159 0.000 0.844 203 K CB 1.175 33.699 32.500 0.040 0.000 1.099 203 K HN 0.589 nan 8.250 nan 0.000 0.441 204 F N 0.987 120.929 119.950 -0.014 0.000 2.686 204 F HA 0.659 5.197 4.527 0.019 0.000 0.311 204 F C -1.299 174.532 175.800 0.051 0.000 1.128 204 F CA -1.194 56.810 58.000 0.007 0.000 0.946 204 F CB 1.264 40.266 39.000 0.003 0.000 1.336 204 F HN 0.558 nan 8.300 nan 0.000 0.457 205 R N 0.170 120.762 120.500 0.154 0.000 2.764 205 R HA 0.481 4.832 4.340 0.018 0.000 0.270 205 R C -1.681 174.799 176.300 0.301 0.000 1.014 205 R CA -1.031 55.133 56.100 0.108 0.000 0.904 205 R CB 1.786 32.097 30.300 0.018 0.000 1.236 205 R HN 0.784 nan 8.270 nan 0.000 0.466 206 E N 1.675 122.016 120.200 0.235 0.000 2.415 206 E HA -0.036 4.325 4.350 0.018 0.000 0.263 206 E C -0.427 176.197 176.600 0.040 0.000 0.995 206 E CA 0.082 56.543 56.400 0.102 0.000 0.915 206 E CB 0.785 30.509 29.700 0.041 0.000 0.951 206 E HN 0.277 nan 8.360 nan 0.000 0.449 207 R N 4.000 124.492 120.500 -0.013 0.000 2.296 207 R HA 0.065 4.416 4.340 0.018 0.000 0.323 207 R C -0.135 176.150 176.300 -0.025 0.000 1.067 207 R CA -0.425 55.673 56.100 -0.003 0.000 0.946 207 R CB 0.371 30.668 30.300 -0.005 0.000 0.991 207 R HN 0.352 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.493 120.500 -0.011 0.000 2.786 208 R HA 0.000 4.351 4.340 0.018 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535