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 3ifp_1_C DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGI LQPSQTLSLT cSFSGFSLST NGMGVSWIRQ PSGKGLEWLA DATA SEQUENCE HIYWDEDKRY NPSLKSRLTI SKDTSNNQVF LKITNVDTAD TATYYcARRR DATA SEQUENCE IIYDVEDYFD YWGQGTTLTV SSAKTTPPSV YPLAPGXXXX XXSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV PR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.977 176.094 -0.194 0.000 1.182 2 V CA 0.000 62.164 62.300 -0.226 0.000 1.235 2 V CB 0.000 31.479 31.823 -0.574 0.000 1.184 3 T N 2.640 117.187 114.554 -0.011 0.000 2.883 3 T HA 0.966 5.316 4.350 -0.000 0.000 0.301 3 T C -1.348 173.438 174.700 0.143 0.000 1.158 3 T CA -0.834 61.303 62.100 0.061 0.000 1.007 3 T CB 2.282 71.176 68.868 0.043 0.000 1.186 3 T HN 0.425 nan 8.240 nan 0.000 0.499 4 L N 0.578 121.896 121.223 0.159 0.000 2.409 4 L HA 0.752 5.092 4.340 -0.000 0.000 0.262 4 L C -0.553 176.392 176.870 0.125 0.000 0.992 4 L CA -0.764 54.173 54.840 0.162 0.000 0.817 4 L CB 2.435 44.599 42.059 0.174 0.000 1.350 4 L HN 0.864 nan 8.230 nan 0.000 0.411 5 K N 1.605 122.064 120.400 0.098 0.000 2.637 5 K HA 0.525 4.845 4.320 -0.000 0.000 0.248 5 K C -1.292 175.374 176.600 0.110 0.000 0.971 5 K CA -0.555 55.791 56.287 0.098 0.000 0.858 5 K CB 1.405 33.947 32.500 0.071 0.000 1.170 5 K HN 0.581 nan 8.250 nan 0.000 0.443 6 E N 1.338 121.624 120.200 0.143 0.000 2.313 6 E HA 0.258 4.608 4.350 -0.000 0.000 0.276 6 E C -0.830 175.873 176.600 0.172 0.000 1.031 6 E CA -0.154 56.373 56.400 0.211 0.000 0.857 6 E CB 1.504 31.377 29.700 0.289 0.000 1.040 6 E HN 0.557 nan 8.360 nan 0.000 0.408 7 S N 0.529 116.338 115.700 0.183 0.000 2.627 7 S HA 0.973 5.443 4.470 -0.000 0.000 0.283 7 S C -0.062 174.599 174.600 0.103 0.000 1.127 7 S CA -0.619 57.654 58.200 0.121 0.000 0.863 7 S CB 2.120 65.379 63.200 0.100 0.000 1.121 7 S HN 0.784 nan 8.310 nan 0.000 0.479 8 G N 0.276 109.107 108.800 0.053 0.000 2.361 8 G HA2 0.442 4.402 3.960 -0.000 0.000 0.305 8 G HA3 0.442 4.402 3.960 -0.000 0.000 0.305 8 G C -3.643 171.252 174.900 -0.009 0.000 1.367 8 G CA -0.945 44.160 45.100 0.008 0.000 0.951 8 G HN 0.673 nan 8.290 nan 0.000 0.615 9 P HA 0.495 nan 4.420 nan 0.000 0.287 9 P C 0.507 177.793 177.300 -0.023 0.000 1.307 9 P CA 0.184 63.270 63.100 -0.023 0.000 0.777 9 P CB 1.211 32.893 31.700 -0.030 0.000 0.883 10 G N 3.782 112.580 108.800 -0.003 0.000 2.432 10 G HA2 0.505 4.465 3.960 -0.000 0.000 0.257 10 G HA3 0.505 4.465 3.960 -0.000 0.000 0.257 10 G C -0.188 174.725 174.900 0.021 0.000 1.238 10 G CA -0.558 44.547 45.100 0.009 0.000 0.838 10 G HN 0.625 nan 8.290 nan 0.000 0.547 11 I N 0.169 120.767 120.570 0.046 0.000 8.311 11 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 11 I C -0.241 175.912 176.117 0.061 0.000 1.853 11 I CA 0.208 61.559 61.300 0.085 0.000 2.041 11 I CB -0.980 37.086 38.000 0.110 0.000 3.804 11 I HN 0.388 nan 8.210 nan 0.000 0.170 12 L N 6.307 127.567 121.223 0.061 0.000 2.250 12 L HA 0.616 4.956 4.340 -0.000 0.000 0.252 12 L C -0.266 176.632 176.870 0.046 0.000 1.054 12 L CA -0.796 54.065 54.840 0.034 0.000 0.856 12 L CB 1.977 44.037 42.059 0.001 0.000 1.443 12 L HN 0.497 nan 8.230 nan 0.000 0.427 13 Q N 0.233 120.046 119.800 0.022 0.000 2.348 13 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 13 Q C -2.541 173.459 176.000 0.001 0.000 1.067 13 Q CA -2.137 53.674 55.803 0.012 0.000 0.839 13 Q CB 1.667 30.406 28.738 0.002 0.000 1.354 13 Q HN 0.219 nan 8.270 nan 0.000 0.447 14 P HA -0.150 nan 4.420 nan 0.000 0.260 14 P C 0.177 177.471 177.300 -0.010 0.000 1.185 14 P CA 1.227 64.324 63.100 -0.006 0.000 0.763 14 P CB 0.427 32.119 31.700 -0.013 0.000 0.776 15 S N 0.665 116.359 115.700 -0.010 0.000 1.935 15 S HA -0.177 4.293 4.470 -0.000 0.000 0.248 15 S C 0.338 174.927 174.600 -0.020 0.000 1.122 15 S CA 0.204 58.395 58.200 -0.015 0.000 1.319 15 S CB -2.061 61.130 63.200 -0.015 0.000 1.625 15 S HN 0.484 nan 8.310 nan 0.000 0.569 16 Q N 1.378 121.167 119.800 -0.019 0.000 2.535 16 Q HA 0.481 4.821 4.340 -0.000 0.000 0.228 16 Q C -0.235 175.744 176.000 -0.035 0.000 1.062 16 Q CA 0.689 56.477 55.803 -0.024 0.000 0.967 16 Q CB 0.324 29.050 28.738 -0.020 0.000 1.273 16 Q HN 0.430 nan 8.270 nan 0.000 0.554 17 T N 1.680 116.209 114.554 -0.043 0.000 2.749 17 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 17 T C -0.782 173.873 174.700 -0.076 0.000 0.970 17 T CA -0.550 61.516 62.100 -0.058 0.000 0.980 17 T CB 0.392 69.226 68.868 -0.056 0.000 0.924 17 T HN 0.245 nan 8.240 nan 0.000 0.456 18 L N 4.260 125.421 121.223 -0.104 0.000 2.290 18 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 18 L C -0.259 176.513 176.870 -0.163 0.000 1.078 18 L CA 0.309 55.060 54.840 -0.149 0.000 0.815 18 L CB 0.746 42.674 42.059 -0.218 0.000 1.162 18 L HN 0.506 nan 8.230 nan 0.000 0.435 19 S N 6.561 122.175 115.700 -0.143 0.000 2.566 19 S HA 0.608 5.078 4.470 -0.000 0.000 0.324 19 S C -0.470 174.055 174.600 -0.126 0.000 1.081 19 S CA -0.555 57.568 58.200 -0.128 0.000 1.105 19 S CB 0.789 63.935 63.200 -0.088 0.000 0.981 19 S HN 0.534 nan 8.310 nan 0.000 0.464 20 L N 2.800 123.909 121.223 -0.191 0.000 2.325 20 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 20 L C -0.067 176.844 176.870 0.068 0.000 1.023 20 L CA -0.429 54.296 54.840 -0.193 0.000 0.811 20 L CB 1.961 43.664 42.059 -0.593 0.000 1.249 20 L HN 0.506 nan 8.230 nan 0.000 0.431 21 T N 0.909 115.609 114.554 0.244 0.000 2.829 21 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 21 T C -0.936 174.011 174.700 0.412 0.000 0.999 21 T CA -0.374 61.956 62.100 0.384 0.000 0.983 21 T CB 1.605 70.685 68.868 0.353 0.000 0.968 21 T HN 0.606 nan 8.240 nan 0.000 0.446 22 c N 3.521 122.309 118.600 0.315 0.000 2.316 22 c HA 0.656 5.226 4.570 -0.000 0.000 0.324 22 c C 0.115 174.227 174.090 0.036 0.000 1.226 22 c CA -0.455 55.963 56.329 0.148 0.000 1.450 22 c CB -0.943 41.516 42.510 -0.086 0.000 2.123 22 c HN 0.868 nan 8.230 nan 0.000 0.454 23 S N 5.786 121.499 115.700 0.022 0.000 2.438 23 S HA 0.686 5.156 4.470 -0.000 0.000 0.293 23 S C -0.453 174.120 174.600 -0.046 0.000 1.141 23 S CA -0.359 57.788 58.200 -0.089 0.000 1.080 23 S CB 0.293 63.446 63.200 -0.079 0.000 0.978 23 S HN 0.717 nan 8.310 nan 0.000 0.479 24 F N 0.846 120.695 119.950 -0.169 0.000 2.613 24 F HA 0.947 5.474 4.527 -0.000 0.000 0.342 24 F C 0.058 175.662 175.800 -0.326 0.000 1.066 24 F CA -0.981 56.880 58.000 -0.232 0.000 1.002 24 F CB 1.155 39.958 39.000 -0.328 0.000 1.319 24 F HN 0.515 nan 8.300 nan 0.000 0.495 25 S N -1.461 114.194 115.700 -0.075 0.000 2.595 25 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 25 S C -0.112 174.448 174.600 -0.067 0.000 1.145 25 S CA -0.404 57.703 58.200 -0.155 0.000 0.825 25 S CB 0.933 64.054 63.200 -0.133 0.000 1.107 25 S HN 2.417 nan 8.310 nan 0.000 0.461 26 G N 0.032 108.807 108.800 -0.042 0.000 2.234 26 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.235 26 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.235 26 G C -0.167 174.835 174.900 0.170 0.000 0.997 26 G CA 0.553 45.679 45.100 0.043 0.000 0.623 26 G HN 1.977 nan 8.290 nan 0.000 0.514 27 F N -0.690 119.304 119.950 0.075 0.000 2.754 27 F HA 0.896 5.423 4.527 -0.000 0.000 0.320 27 F C -0.372 175.534 175.800 0.177 0.000 1.156 27 F CA -1.094 56.943 58.000 0.061 0.000 0.950 27 F CB 1.376 40.359 39.000 -0.028 0.000 1.388 27 F HN 0.475 nan 8.300 nan 0.000 0.485 28 S N 0.456 116.339 115.700 0.305 0.000 2.547 28 S HA 0.488 4.958 4.470 -0.000 0.000 0.281 28 S C -0.258 174.518 174.600 0.294 0.000 1.118 28 S CA -0.704 57.645 58.200 0.249 0.000 0.947 28 S CB 1.445 64.737 63.200 0.154 0.000 1.053 28 S HN 0.886 nan 8.310 nan 0.000 0.482 29 L N 3.841 125.243 121.223 0.299 0.000 2.610 29 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 29 L C 1.818 178.849 176.870 0.268 0.000 1.149 29 L CA 0.687 55.680 54.840 0.256 0.000 0.872 29 L CB -0.141 42.064 42.059 0.244 0.000 0.992 29 L HN 0.843 nan 8.230 nan 0.000 0.447 30 S N -3.637 112.197 115.700 0.223 0.000 2.535 30 S HA 0.042 4.512 4.470 -0.000 0.000 0.214 30 S C 0.902 175.588 174.600 0.144 0.000 0.980 30 S CA -0.382 57.951 58.200 0.222 0.000 0.907 30 S CB -0.224 63.077 63.200 0.168 0.000 0.790 30 S HN 0.188 nan 8.310 nan 0.000 0.510 31 T N 4.673 119.269 114.554 0.070 0.000 2.784 31 T HA 0.162 4.512 4.350 -0.000 0.000 0.291 31 T C 0.111 174.605 174.700 -0.343 0.000 0.942 31 T CA -0.168 61.895 62.100 -0.062 0.000 1.161 31 T CB -0.172 68.686 68.868 -0.017 0.000 0.885 31 T HN 0.483 nan 8.240 nan 0.000 0.534 32 N N 2.644 121.061 118.700 -0.471 0.000 2.030 32 N HA 0.026 4.766 4.740 -0.000 0.000 0.292 32 N C 1.394 176.239 175.510 -1.108 0.000 1.315 32 N CA 1.860 54.324 53.050 -0.976 0.000 0.810 32 N CB -0.239 37.992 38.487 -0.426 0.000 1.048 32 N HN 0.897 nan 8.380 nan 0.000 0.492 33 G N 2.141 109.640 108.800 -2.169 0.000 2.258 33 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 33 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 33 G C 0.318 175.009 174.900 -0.348 0.000 1.006 33 G CA 0.329 44.752 45.100 -1.128 0.000 0.620 33 G HN 0.735 nan 8.290 nan 0.000 0.511 34 M N 1.468 120.909 119.600 -0.266 0.000 2.240 34 M HA 0.545 5.025 4.480 -0.000 0.000 0.317 34 M C 0.772 177.182 176.300 0.182 0.000 1.087 34 M CA 1.281 56.570 55.300 -0.020 0.000 1.176 34 M CB 0.848 33.454 32.600 0.010 0.000 1.439 34 M HN 1.286 nan 8.290 nan 0.000 0.452 35 G N 1.668 110.463 108.800 -0.009 0.000 2.519 35 G HA2 0.575 4.535 3.960 -0.000 0.000 0.292 35 G HA3 0.575 4.535 3.960 -0.000 0.000 0.292 35 G C -2.255 172.485 174.900 -0.267 0.000 1.507 35 G CA -0.790 44.236 45.100 -0.123 0.000 0.806 35 G HN 0.736 nan 8.290 nan 0.000 0.523 36 V N 0.563 120.224 119.914 -0.421 0.000 2.769 36 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 36 V C 0.347 176.220 176.094 -0.368 0.000 1.061 36 V CA -0.254 61.847 62.300 -0.332 0.000 0.931 36 V CB 1.733 33.370 31.823 -0.311 0.000 1.010 36 V HN 1.383 nan 8.190 nan 0.000 0.433 37 S N 1.803 117.463 115.700 -0.068 0.000 2.709 37 S HA 0.795 5.264 4.470 -0.000 0.000 0.302 37 S C -1.760 172.755 174.600 -0.142 0.000 1.127 37 S CA -0.777 57.488 58.200 0.108 0.000 0.905 37 S CB 1.849 65.520 63.200 0.785 0.000 1.151 37 S HN 0.539 nan 8.310 nan 0.000 0.510 38 W N 0.249 121.499 121.300 -0.083 0.000 2.587 38 W HA 0.759 5.419 4.660 -0.000 0.000 0.324 38 W C -0.793 175.651 176.519 -0.124 0.000 1.040 38 W CA -0.560 56.736 57.345 -0.082 0.000 1.222 38 W CB 1.543 30.971 29.460 -0.054 0.000 1.381 38 W HN 0.566 nan 8.180 nan 0.000 0.483 39 I N 3.877 124.573 120.570 0.210 0.000 2.619 39 I HA 0.494 4.663 4.170 -0.000 0.000 0.292 39 I C -0.370 175.891 176.117 0.239 0.000 1.100 39 I CA -1.323 60.081 61.300 0.173 0.000 1.043 39 I CB 2.061 40.115 38.000 0.090 0.000 1.239 39 I HN 0.407 nan 8.210 nan 0.000 0.420 40 R N 4.813 125.356 120.500 0.071 0.000 2.803 40 R HA 0.719 5.059 4.340 -0.000 0.000 0.276 40 R C -1.239 175.016 176.300 -0.074 0.000 0.978 40 R CA -0.880 55.098 56.100 -0.204 0.000 0.939 40 R CB 2.300 32.129 30.300 -0.786 0.000 1.179 40 R HN 0.628 nan 8.270 nan 0.000 0.472 41 Q N 2.758 122.500 119.800 -0.096 0.000 2.295 41 Q HA 0.377 4.717 4.340 -0.000 0.000 0.259 41 Q C -2.628 173.361 176.000 -0.018 0.000 0.966 41 Q CA -2.188 53.626 55.803 0.018 0.000 0.763 41 Q CB 2.566 31.404 28.738 0.167 0.000 1.283 41 Q HN 0.490 nan 8.270 nan 0.000 0.445 42 P HA -0.060 nan 4.420 nan 0.000 0.269 42 P C -0.600 176.722 177.300 0.036 0.000 1.217 42 P CA 0.031 63.138 63.100 0.012 0.000 0.783 42 P CB 0.683 32.397 31.700 0.023 0.000 0.898 43 S N 1.608 117.336 115.700 0.047 0.000 2.515 43 S HA 0.324 4.794 4.470 -0.000 0.000 0.285 43 S C 1.149 175.780 174.600 0.052 0.000 1.265 43 S CA 0.588 58.821 58.200 0.054 0.000 1.079 43 S CB -1.641 61.598 63.200 0.065 0.000 0.877 43 S HN 0.904 nan 8.310 nan 0.000 0.493 44 G N 4.030 112.859 108.800 0.049 0.000 2.246 44 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.273 44 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.273 44 G C 0.049 174.973 174.900 0.039 0.000 1.055 44 G CA 0.445 45.571 45.100 0.044 0.000 0.851 44 G HN 0.688 nan 8.290 nan 0.000 0.500 45 K N -1.281 119.144 120.400 0.041 0.000 2.175 45 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 45 K C 0.715 177.341 176.600 0.043 0.000 1.026 45 K CA -0.189 56.122 56.287 0.040 0.000 0.866 45 K CB 0.841 33.364 32.500 0.039 0.000 1.474 45 K HN 0.418 nan 8.250 nan 0.000 0.442 46 G N 0.484 109.312 108.800 0.046 0.000 2.502 46 G HA2 0.527 4.487 3.960 -0.000 0.000 0.305 46 G HA3 0.527 4.487 3.960 -0.000 0.000 0.305 46 G C -0.544 174.401 174.900 0.074 0.000 1.190 46 G CA -0.659 44.473 45.100 0.054 0.000 0.933 46 G HN 0.256 nan 8.290 nan 0.000 0.503 47 L N 0.273 121.553 121.223 0.094 0.000 2.331 47 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 47 L C 0.481 177.437 176.870 0.143 0.000 1.106 47 L CA -0.183 54.740 54.840 0.138 0.000 0.824 47 L CB 1.253 43.416 42.059 0.173 0.000 1.142 47 L HN 0.587 nan 8.230 nan 0.000 0.443 48 E N 3.115 123.398 120.200 0.138 0.000 2.165 48 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 48 E C -1.350 175.377 176.600 0.211 0.000 0.889 48 E CA -0.837 55.657 56.400 0.156 0.000 0.756 48 E CB 1.021 30.778 29.700 0.094 0.000 1.131 48 E HN 0.484 nan 8.360 nan 0.000 0.411 49 W N 6.268 127.615 121.300 0.079 0.000 2.216 49 W HA 0.193 4.853 4.660 -0.000 0.000 0.326 49 W C -0.413 176.178 176.519 0.120 0.000 1.319 49 W CA -0.144 57.253 57.345 0.087 0.000 1.213 49 W CB 0.636 30.151 29.460 0.093 0.000 1.171 49 W HN 0.673 nan 8.180 nan 0.000 0.557 50 L N 4.077 124.886 121.223 -0.690 0.000 2.435 50 L HA 0.542 4.882 4.340 -0.000 0.000 0.195 50 L C 0.750 177.075 176.870 -0.908 0.000 1.072 50 L CA 0.361 54.872 54.840 -0.548 0.000 0.833 50 L CB -0.521 41.438 42.059 -0.166 0.000 1.081 50 L HN 0.529 nan 8.230 nan 0.000 0.485 51 A N -1.336 120.804 122.820 -1.132 0.000 2.583 51 A HA 0.583 4.903 4.320 -0.000 0.000 0.292 51 A C -1.969 175.451 177.584 -0.274 0.000 1.045 51 A CA -0.381 51.187 52.037 -0.782 0.000 0.672 51 A CB 1.023 19.782 19.000 -0.402 0.000 1.283 51 A HN 0.295 nan 8.150 nan 0.000 0.419 52 H N -0.121 118.889 119.070 -0.100 0.000 2.865 52 H HA 0.778 5.334 4.556 -0.000 0.000 0.362 52 H C -1.650 173.610 175.328 -0.113 0.000 1.114 52 H CA -0.435 55.648 56.048 0.058 0.000 1.208 52 H CB 1.375 31.322 29.762 0.309 0.000 1.727 52 H HN 0.820 nan 8.280 nan 0.000 0.534 53 I N 5.514 125.699 120.570 -0.643 0.000 2.498 53 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 53 I C -1.325 174.526 176.117 -0.444 0.000 1.032 53 I CA -0.647 60.442 61.300 -0.352 0.000 1.073 53 I CB 0.797 38.722 38.000 -0.124 0.000 1.251 53 I HN 0.629 nan 8.210 nan 0.000 0.426 54 Y N 4.851 125.117 120.300 -0.058 0.000 2.545 54 Y HA 0.197 4.747 4.550 -0.000 0.000 0.324 54 Y C 0.661 176.607 175.900 0.077 0.000 1.220 54 Y CA -0.193 57.952 58.100 0.075 0.000 1.290 54 Y CB 0.503 38.962 38.460 -0.001 0.000 1.355 54 Y HN 0.743 nan 8.280 nan 0.000 0.516 55 W N 0.527 121.944 121.300 0.194 0.000 2.363 55 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 55 W C 0.903 177.487 176.519 0.109 0.000 1.212 55 W CA 1.320 58.738 57.345 0.121 0.000 1.260 55 W CB -0.337 29.184 29.460 0.101 0.000 1.131 55 W HN 0.519 nan 8.180 nan 0.000 0.530 56 D N 0.671 120.447 120.400 -1.039 0.000 2.344 56 D HA -0.069 4.571 4.640 -0.000 0.000 0.242 56 D C 0.353 176.464 176.300 -0.315 0.000 1.159 56 D CA 0.810 54.363 54.000 -0.744 0.000 0.859 56 D CB -0.796 39.405 40.800 -0.999 0.000 0.925 56 D HN 0.454 nan 8.370 nan 0.000 0.510 57 E N -1.182 118.934 120.200 -0.141 0.000 3.680 57 E HA -0.226 4.124 4.350 -0.000 0.000 0.309 57 E C -0.141 176.457 176.600 -0.002 0.000 0.793 57 E CA 1.181 57.566 56.400 -0.024 0.000 1.083 57 E CB -1.246 28.449 29.700 -0.008 0.000 1.548 57 E HN 0.468 nan 8.360 nan 0.000 0.456 58 D N 0.485 120.858 120.400 -0.046 0.000 2.378 58 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 58 D C 0.109 176.549 176.300 0.234 0.000 1.180 58 D CA 0.705 54.719 54.000 0.023 0.000 0.895 58 D CB 0.578 41.261 40.800 -0.194 0.000 1.192 58 D HN 0.076 nan 8.370 nan 0.000 0.438 59 K N 1.548 122.073 120.400 0.209 0.000 2.509 59 K HA 0.589 4.909 4.320 -0.000 0.000 0.266 59 K C -0.676 176.027 176.600 0.173 0.000 0.987 59 K CA -0.950 55.422 56.287 0.142 0.000 0.868 59 K CB 2.172 34.685 32.500 0.023 0.000 1.421 59 K HN 0.184 nan 8.250 nan 0.000 0.444 60 R N 1.540 122.061 120.500 0.036 0.000 2.522 60 R HA 0.308 4.648 4.340 -0.000 0.000 0.273 60 R C -1.893 174.436 176.300 0.047 0.000 1.133 60 R CA -0.641 55.580 56.100 0.202 0.000 0.969 60 R CB 1.097 31.650 30.300 0.422 0.000 1.235 60 R HN 0.608 nan 8.270 nan 0.000 0.433 61 Y N 1.000 121.440 120.300 0.232 0.000 2.429 61 Y HA 0.307 4.857 4.550 -0.000 0.000 0.342 61 Y C 1.000 176.988 175.900 0.146 0.000 1.004 61 Y CA -0.774 57.371 58.100 0.074 0.000 1.075 61 Y CB 1.437 39.920 38.460 0.039 0.000 1.214 61 Y HN 0.416 nan 8.280 nan 0.000 0.455 62 N N 4.540 123.313 118.700 0.122 0.000 2.374 62 N HA -0.033 4.707 4.740 -0.000 0.000 0.269 62 N C -2.090 173.543 175.510 0.206 0.000 1.310 62 N CA -0.793 52.406 53.050 0.248 0.000 0.877 62 N CB 1.107 39.663 38.487 0.114 0.000 1.096 62 N HN 0.363 nan 8.380 nan 0.000 0.484 63 P HA -0.081 nan 4.420 nan 0.000 0.223 63 P C 1.159 178.516 177.300 0.095 0.000 1.151 63 P CA 0.951 64.138 63.100 0.145 0.000 0.787 63 P CB 0.080 31.862 31.700 0.137 0.000 0.788 64 S N -1.552 114.206 115.700 0.098 0.000 2.607 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 64 S C 1.349 175.979 174.600 0.051 0.000 0.969 64 S CA 0.573 58.814 58.200 0.069 0.000 0.927 64 S CB -1.002 62.243 63.200 0.075 0.000 0.772 64 S HN 0.114 nan 8.310 nan 0.000 0.533 65 L N -0.538 120.716 121.223 0.051 0.000 2.993 65 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 65 L C 0.836 177.699 176.870 -0.011 0.000 1.154 65 L CA -0.349 54.506 54.840 0.024 0.000 0.972 65 L CB -0.063 42.015 42.059 0.031 0.000 1.373 65 L HN 0.106 nan 8.230 nan 0.000 0.564 66 K N 1.822 122.221 120.400 -0.001 0.000 2.255 66 K HA -0.022 4.298 4.320 -0.000 0.000 0.269 66 K C 0.591 177.091 176.600 -0.168 0.000 1.158 66 K CA 0.966 57.187 56.287 -0.110 0.000 1.155 66 K CB 0.215 32.706 32.500 -0.014 0.000 0.889 66 K HN 0.223 nan 8.250 nan 0.000 0.440 67 S N 3.244 118.811 115.700 -0.221 0.000 6.227 67 S HA -0.043 4.427 4.470 -0.000 0.000 0.066 67 S C 0.577 175.102 174.600 -0.124 0.000 1.240 67 S CA -0.378 57.733 58.200 -0.149 0.000 1.264 67 S CB -0.529 62.622 63.200 -0.082 0.000 1.321 67 S HN 0.772 nan 8.310 nan 0.000 0.472 68 R N 0.953 121.398 120.500 -0.091 0.000 2.310 68 R HA 0.368 4.708 4.340 -0.000 0.000 0.202 68 R C -0.039 176.217 176.300 -0.073 0.000 0.933 68 R CA 0.365 56.424 56.100 -0.068 0.000 1.054 68 R CB 0.036 30.313 30.300 -0.038 0.000 0.985 68 R HN 0.379 nan 8.270 nan 0.000 0.489 69 L N 0.276 121.434 121.223 -0.108 0.000 2.334 69 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 69 L C -0.275 176.559 176.870 -0.060 0.000 1.013 69 L CA -0.499 54.315 54.840 -0.043 0.000 0.816 69 L CB 2.310 44.430 42.059 0.101 0.000 1.278 69 L HN -0.172 nan 8.230 nan 0.000 0.431 70 T N 3.181 117.802 114.554 0.113 0.000 3.109 70 T HA 0.459 4.809 4.350 -0.000 0.000 0.311 70 T C -0.882 173.952 174.700 0.223 0.000 1.011 70 T CA -0.272 61.949 62.100 0.203 0.000 1.026 70 T CB 1.644 70.549 68.868 0.062 0.000 1.047 70 T HN 0.357 nan 8.240 nan 0.000 0.448 71 I N 3.403 124.150 120.570 0.295 0.000 2.493 71 I HA 0.768 4.938 4.170 -0.000 0.000 0.298 71 I C -0.458 175.761 176.117 0.169 0.000 0.998 71 I CA -0.185 61.206 61.300 0.151 0.000 1.137 71 I CB 1.258 39.271 38.000 0.023 0.000 1.310 71 I HN 0.812 nan 8.210 nan 0.000 0.445 72 S N 5.710 121.538 115.700 0.214 0.000 2.565 72 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 72 S C -1.256 173.516 174.600 0.287 0.000 1.153 72 S CA -1.088 57.257 58.200 0.240 0.000 0.835 72 S CB 1.939 65.293 63.200 0.257 0.000 1.122 72 S HN 0.695 nan 8.310 nan 0.000 0.462 73 K N -0.313 120.236 120.400 0.248 0.000 2.350 73 K HA 0.725 5.045 4.320 -0.000 0.000 0.241 73 K C -1.649 175.123 176.600 0.287 0.000 0.994 73 K CA -0.784 55.626 56.287 0.205 0.000 0.839 73 K CB 1.548 34.142 32.500 0.157 0.000 1.244 73 K HN 0.452 nan 8.250 nan 0.000 0.443 74 D N 1.473 122.008 120.400 0.226 0.000 2.502 74 D HA 0.102 4.742 4.640 -0.000 0.000 0.301 74 D C 0.420 176.800 176.300 0.134 0.000 1.202 74 D CA -0.365 53.775 54.000 0.232 0.000 0.878 74 D CB 0.754 41.760 40.800 0.343 0.000 1.062 74 D HN 0.692 nan 8.370 nan 0.000 0.499 75 T N -0.762 113.881 114.554 0.150 0.000 2.594 75 T HA -0.317 4.033 4.350 -0.000 0.000 0.266 75 T C 1.996 176.747 174.700 0.085 0.000 1.070 75 T CA 2.171 64.361 62.100 0.150 0.000 1.166 75 T CB -0.635 68.321 68.868 0.147 0.000 0.862 75 T HN 0.335 nan 8.240 nan 0.000 0.436 76 S N 2.383 118.121 115.700 0.064 0.000 2.383 76 S HA -0.138 4.331 4.470 -0.000 0.000 0.229 76 S C 1.754 176.341 174.600 -0.021 0.000 1.030 76 S CA 1.247 59.464 58.200 0.028 0.000 1.002 76 S CB -0.551 62.670 63.200 0.034 0.000 0.829 76 S HN 0.459 nan 8.310 nan 0.000 0.467 77 N N 1.801 120.484 118.700 -0.030 0.000 2.251 77 N HA 0.191 4.931 4.740 -0.000 0.000 0.217 77 N C -0.750 174.602 175.510 -0.263 0.000 1.124 77 N CA -0.031 52.964 53.050 -0.091 0.000 0.843 77 N CB -0.371 38.110 38.487 -0.010 0.000 1.024 77 N HN 0.267 nan 8.380 nan 0.000 0.501 78 N N 1.525 119.991 118.700 -0.390 0.000 2.669 78 N HA -0.213 4.526 4.740 -0.000 0.000 0.266 78 N C -0.887 173.868 175.510 -1.258 0.000 1.024 78 N CA 0.962 53.331 53.050 -1.135 0.000 0.766 78 N CB -0.897 36.850 38.487 -1.233 0.000 0.898 78 N HN 0.513 nan 8.380 nan 0.000 0.548 79 Q N -1.049 118.458 119.800 -0.488 0.000 2.377 79 Q HA 0.693 5.033 4.340 -0.000 0.000 0.279 79 Q C -1.103 174.692 176.000 -0.342 0.000 1.049 79 Q CA -0.821 54.752 55.803 -0.384 0.000 0.825 79 Q CB 2.807 31.291 28.738 -0.423 0.000 1.401 79 Q HN 0.058 nan 8.270 nan 0.000 0.404 80 V N 2.531 122.185 119.914 -0.434 0.000 2.638 80 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 80 V C -1.315 174.604 176.094 -0.292 0.000 1.052 80 V CA -0.611 61.521 62.300 -0.281 0.000 0.885 80 V CB 1.252 33.098 31.823 0.038 0.000 0.999 80 V HN 0.564 nan 8.190 nan 0.000 0.424 81 F N 4.842 124.986 119.950 0.323 0.000 2.538 81 F HA 0.838 5.364 4.527 -0.000 0.000 0.325 81 F C -0.340 175.498 175.800 0.063 0.000 1.066 81 F CA -1.077 57.046 58.000 0.205 0.000 0.946 81 F CB 1.801 40.853 39.000 0.088 0.000 1.199 81 F HN 0.339 nan 8.300 nan 0.000 0.473 82 L N 2.650 123.812 121.223 -0.102 0.000 2.438 82 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 82 L C -1.125 175.574 176.870 -0.286 0.000 0.972 82 L CA -0.563 54.042 54.840 -0.391 0.000 0.831 82 L CB 1.751 43.087 42.059 -1.206 0.000 1.273 82 L HN 0.684 nan 8.230 nan 0.000 0.405 83 K N 5.683 125.991 120.400 -0.154 0.000 2.292 83 K HA 0.696 5.016 4.320 -0.000 0.000 0.257 83 K C -1.591 174.935 176.600 -0.123 0.000 0.940 83 K CA -0.539 55.669 56.287 -0.132 0.000 0.811 83 K CB 1.205 33.662 32.500 -0.072 0.000 1.120 83 K HN 0.734 nan 8.250 nan 0.000 0.428 84 I N 4.335 124.823 120.570 -0.138 0.000 2.411 84 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 84 I C 0.158 176.228 176.117 -0.078 0.000 1.012 84 I CA -0.919 60.321 61.300 -0.099 0.000 1.119 84 I CB 1.746 39.685 38.000 -0.101 0.000 1.261 84 I HN 0.684 nan 8.210 nan 0.000 0.448 85 T N 1.450 115.967 114.554 -0.061 0.000 2.899 85 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 85 T C 0.633 175.310 174.700 -0.039 0.000 1.033 85 T CA -0.503 61.566 62.100 -0.051 0.000 1.084 85 T CB 0.851 69.689 68.868 -0.049 0.000 0.979 85 T HN 0.682 nan 8.240 nan 0.000 0.532 86 N N 0.426 119.106 118.700 -0.033 0.000 2.642 86 N HA -0.173 4.567 4.740 -0.000 0.000 0.269 86 N C -0.130 175.369 175.510 -0.017 0.000 1.073 86 N CA 0.728 53.764 53.050 -0.024 0.000 0.748 86 N CB -1.679 36.795 38.487 -0.022 0.000 0.894 86 N HN 1.083 nan 8.380 nan 0.000 0.548 87 V N -1.315 118.589 119.914 -0.017 0.000 3.083 87 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 87 V C 0.663 176.761 176.094 0.006 0.000 1.077 87 V CA -0.314 61.984 62.300 -0.003 0.000 1.073 87 V CB 1.776 33.595 31.823 -0.007 0.000 1.081 87 V HN 0.470 nan 8.190 nan 0.000 0.474 88 D N -0.144 120.268 120.400 0.020 0.000 2.626 88 D HA 0.343 4.983 4.640 -0.000 0.000 0.278 88 D C 1.051 177.373 176.300 0.037 0.000 1.211 88 D CA 0.332 54.345 54.000 0.020 0.000 0.903 88 D CB 2.018 42.825 40.800 0.013 0.000 1.408 88 D HN 0.881 nan 8.370 nan 0.000 0.454 89 T N -1.188 113.384 114.554 0.031 0.000 2.822 89 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 89 T C 1.759 176.492 174.700 0.055 0.000 1.064 89 T CA 1.798 63.924 62.100 0.044 0.000 1.131 89 T CB -0.434 68.449 68.868 0.024 0.000 0.858 89 T HN 0.381 nan 8.240 nan 0.000 0.483 90 A N 2.016 124.863 122.820 0.046 0.000 2.024 90 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 90 A C 2.010 179.635 177.584 0.069 0.000 1.164 90 A CA 1.575 53.642 52.037 0.049 0.000 0.643 90 A CB -0.555 18.468 19.000 0.039 0.000 0.806 90 A HN 0.575 nan 8.150 nan 0.000 0.451 91 D N -0.077 120.378 120.400 0.091 0.000 2.336 91 D HA 0.032 4.671 4.640 -0.000 0.000 0.229 91 D C -0.067 176.354 176.300 0.201 0.000 1.061 91 D CA 0.377 54.468 54.000 0.152 0.000 0.875 91 D CB -0.214 40.674 40.800 0.147 0.000 0.904 91 D HN 0.198 nan 8.370 nan 0.000 0.525 92 T N 1.485 116.122 114.554 0.139 0.000 2.817 92 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 92 T C 0.260 175.029 174.700 0.114 0.000 0.958 92 T CA 0.064 62.253 62.100 0.149 0.000 1.157 92 T CB 0.796 69.741 68.868 0.128 0.000 0.898 92 T HN 0.190 nan 8.240 nan 0.000 0.536 93 A N 3.363 126.267 122.820 0.141 0.000 2.452 93 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 93 A C -0.460 177.140 177.584 0.026 0.000 1.010 93 A CA -0.999 51.035 52.037 -0.004 0.000 0.613 93 A CB 0.664 19.523 19.000 -0.235 0.000 1.363 93 A HN 0.529 nan 8.150 nan 0.000 0.463 94 T N 1.317 115.811 114.554 -0.100 0.000 2.767 94 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 94 T C -1.350 173.163 174.700 -0.312 0.000 0.963 94 T CA 0.518 62.540 62.100 -0.131 0.000 1.019 94 T CB -0.031 68.716 68.868 -0.203 0.000 0.923 94 T HN 0.332 nan 8.240 nan 0.000 0.468 95 Y N 2.649 122.846 120.300 -0.172 0.000 2.331 95 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 95 Y C -0.287 175.604 175.900 -0.015 0.000 0.976 95 Y CA -1.055 57.051 58.100 0.009 0.000 1.137 95 Y CB 0.673 39.214 38.460 0.135 0.000 1.172 95 Y HN 0.575 nan 8.280 nan 0.000 0.478 96 Y N 1.480 121.999 120.300 0.366 0.000 2.496 96 Y HA 0.596 5.146 4.550 -0.000 0.000 0.331 96 Y C 0.139 176.030 175.900 -0.016 0.000 1.140 96 Y CA -1.474 56.763 58.100 0.228 0.000 1.166 96 Y CB 1.311 39.950 38.460 0.298 0.000 1.249 96 Y HN 0.651 nan 8.280 nan 0.000 0.479 97 c N 0.479 118.960 118.600 -0.199 0.000 2.379 97 c HA 0.995 5.565 4.570 -0.000 0.000 0.323 97 c C -0.104 173.736 174.090 -0.417 0.000 1.262 97 c CA -0.854 55.077 56.329 -0.663 0.000 1.581 97 c CB -0.069 41.703 42.510 -1.230 0.000 2.221 97 c HN 0.987 nan 8.230 nan 0.000 0.497 98 A N 3.583 126.067 122.820 -0.560 0.000 2.356 98 A HA 0.865 5.185 4.320 -0.000 0.000 0.323 98 A C -0.293 177.146 177.584 -0.243 0.000 1.119 98 A CA -0.758 50.916 52.037 -0.606 0.000 0.790 98 A CB 1.017 19.143 19.000 -1.456 0.000 1.273 98 A HN 1.042 nan 8.150 nan 0.000 0.452 99 R N 0.520 120.932 120.500 -0.147 0.000 2.459 99 R HA 0.624 4.964 4.340 -0.000 0.000 0.281 99 R C -0.521 175.740 176.300 -0.066 0.000 1.050 99 R CA -0.350 55.626 56.100 -0.208 0.000 1.055 99 R CB 0.692 30.718 30.300 -0.455 0.000 1.045 99 R HN 0.780 nan 8.270 nan 0.000 0.495 100 R N 3.371 123.792 120.500 -0.132 0.000 2.542 100 R HA 0.210 4.550 4.340 -0.000 0.000 0.284 100 R C -1.175 175.026 176.300 -0.165 0.000 1.167 100 R CA -0.665 55.305 56.100 -0.216 0.000 1.000 100 R CB 0.890 30.917 30.300 -0.453 0.000 1.229 100 R HN 0.773 nan 8.270 nan 0.000 0.416 101 R N 5.300 125.669 120.500 -0.217 0.000 2.674 101 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 101 R C 0.401 176.604 176.300 -0.163 0.000 1.016 101 R CA -0.764 55.245 56.100 -0.151 0.000 1.062 101 R CB 1.279 31.478 30.300 -0.169 0.000 1.142 101 R HN 0.585 nan 8.270 nan 0.000 0.517 102 I N -2.606 117.915 120.570 -0.082 0.000 4.300 102 I HA 0.395 4.565 4.170 -0.000 0.000 0.225 102 I C 0.689 176.704 176.117 -0.170 0.000 0.969 102 I CA -1.172 60.074 61.300 -0.090 0.000 1.550 102 I CB 0.431 38.456 38.000 0.043 0.000 1.257 102 I HN 0.517 nan 8.210 nan 0.000 0.395 103 I N -1.395 119.055 120.570 -0.201 0.000 4.588 103 I HA -0.364 3.805 4.170 -0.000 0.000 0.053 103 I C 0.098 175.921 176.117 -0.490 0.000 0.617 103 I CA 1.917 62.963 61.300 -0.423 0.000 0.853 103 I CB -2.498 35.071 38.000 -0.719 0.000 0.779 103 I HN 0.668 nan 8.210 nan 0.000 0.163 104 Y N 3.865 124.093 120.300 -0.119 0.000 2.353 104 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 104 Y C 1.450 177.257 175.900 -0.155 0.000 0.972 104 Y CA -0.525 57.504 58.100 -0.119 0.000 1.157 104 Y CB 0.287 38.676 38.460 -0.118 0.000 1.157 104 Y HN 0.274 nan 8.280 nan 0.000 0.495 105 D N 1.207 121.604 120.400 -0.005 0.000 2.351 105 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 105 D C 1.227 177.470 176.300 -0.094 0.000 0.968 105 D CA 1.013 54.971 54.000 -0.071 0.000 0.899 105 D CB -0.370 40.404 40.800 -0.043 0.000 0.907 105 D HN 0.434 nan 8.370 nan 0.000 0.514 106 V N -2.831 117.052 119.914 -0.051 0.000 3.646 106 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 106 V C 1.042 177.047 176.094 -0.148 0.000 1.274 106 V CA 0.215 62.498 62.300 -0.028 0.000 1.164 106 V CB -0.793 31.038 31.823 0.013 0.000 0.926 106 V HN 0.006 nan 8.190 nan 0.000 0.442 107 E N -0.325 119.640 120.200 -0.393 0.000 2.641 107 E HA 0.137 4.487 4.350 -0.000 0.000 0.224 107 E C 0.007 175.939 176.600 -1.114 0.000 0.951 107 E CA -0.091 55.922 56.400 -0.646 0.000 1.102 107 E CB 0.491 30.047 29.700 -0.240 0.000 1.091 107 E HN 0.383 nan 8.360 nan 0.000 0.507 108 D N 1.329 121.189 120.400 -0.899 0.000 2.517 108 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 108 D C -1.023 174.893 176.300 -0.640 0.000 1.158 108 D CA 0.185 53.812 54.000 -0.622 0.000 0.992 108 D CB -0.430 40.172 40.800 -0.330 0.000 1.058 108 D HN 0.141 nan 8.370 nan 0.000 0.516 109 Y N -1.167 118.973 120.300 -0.268 0.000 2.818 109 Y HA 0.385 4.935 4.550 -0.000 0.000 0.341 109 Y C -1.116 174.552 175.900 -0.387 0.000 1.283 109 Y CA -1.619 56.282 58.100 -0.330 0.000 1.075 109 Y CB 0.425 38.795 38.460 -0.151 0.000 1.370 109 Y HN -0.200 nan 8.280 nan 0.000 0.448 110 F N 2.730 122.796 119.950 0.193 0.000 2.515 110 F HA 0.213 4.740 4.527 -0.000 0.000 0.353 110 F C 0.614 176.499 175.800 0.140 0.000 1.213 110 F CA -1.075 56.954 58.000 0.048 0.000 1.194 110 F CB 0.054 39.012 39.000 -0.069 0.000 1.488 110 F HN 0.541 nan 8.300 nan 0.000 0.619 111 D N 0.242 120.761 120.400 0.198 0.000 2.162 111 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 111 D C -0.185 175.948 176.300 -0.280 0.000 0.967 111 D CA 1.092 55.009 54.000 -0.138 0.000 0.840 111 D CB -0.364 40.245 40.800 -0.319 0.000 0.972 111 D HN 0.266 nan 8.370 nan 0.000 0.482 112 Y N -1.066 119.363 120.300 0.215 0.000 2.361 112 Y HA 0.455 5.004 4.550 -0.000 0.000 0.337 112 Y C -0.795 175.215 175.900 0.184 0.000 0.965 112 Y CA -1.282 56.955 58.100 0.228 0.000 1.091 112 Y CB 1.289 39.824 38.460 0.124 0.000 1.182 112 Y HN -0.202 nan 8.280 nan 0.000 0.450 113 W N 1.036 122.423 121.300 0.146 0.000 2.781 113 W HA 0.724 5.384 4.660 -0.000 0.000 0.345 113 W C 0.448 177.031 176.519 0.107 0.000 1.085 113 W CA -1.326 56.052 57.345 0.054 0.000 1.198 113 W CB 1.338 30.742 29.460 -0.093 0.000 1.423 113 W HN 0.694 nan 8.180 nan 0.000 0.532 114 G N 0.951 109.959 108.800 0.347 0.000 2.621 114 G HA2 0.194 4.154 3.960 -0.000 0.000 0.271 114 G HA3 0.194 4.154 3.960 -0.000 0.000 0.271 114 G C 0.673 175.802 174.900 0.382 0.000 1.236 114 G CA -0.297 44.983 45.100 0.300 0.000 0.958 114 G HN 0.520 nan 8.290 nan 0.000 0.512 115 Q N -0.331 119.642 119.800 0.287 0.000 2.378 115 Q HA 0.206 4.546 4.340 -0.000 0.000 0.205 115 Q C 0.846 177.045 176.000 0.332 0.000 0.954 115 Q CA 1.128 57.092 55.803 0.268 0.000 0.901 115 Q CB -0.340 28.497 28.738 0.165 0.000 0.981 115 Q HN 1.853 nan 8.270 nan 0.000 0.483 116 G N 0.636 109.608 108.800 0.287 0.000 3.019 116 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 116 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 116 G C -0.907 173.984 174.900 -0.015 0.000 1.056 116 G CA 0.006 45.067 45.100 -0.066 0.000 0.774 116 G HN 0.323 nan 8.290 nan 0.000 0.583 117 T N 0.977 115.540 114.554 0.014 0.000 2.940 117 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 117 T C 0.450 175.194 174.700 0.073 0.000 1.033 117 T CA 0.285 62.423 62.100 0.064 0.000 1.033 117 T CB 1.509 70.442 68.868 0.108 0.000 1.079 117 T HN 0.778 nan 8.240 nan 0.000 0.496 118 T N 3.196 117.789 114.554 0.064 0.000 2.829 118 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 118 T C -1.127 173.629 174.700 0.093 0.000 0.990 118 T CA -0.405 61.742 62.100 0.079 0.000 1.028 118 T CB 0.810 69.701 68.868 0.038 0.000 0.951 118 T HN 0.423 nan 8.240 nan 0.000 0.460 119 L N 3.453 124.768 121.223 0.153 0.000 2.386 119 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 119 L C -0.673 176.281 176.870 0.139 0.000 0.993 119 L CA -0.107 54.806 54.840 0.122 0.000 0.819 119 L CB 2.358 44.483 42.059 0.111 0.000 1.294 119 L HN 0.581 nan 8.230 nan 0.000 0.414 120 T N 3.898 118.525 114.554 0.122 0.000 2.809 120 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 120 T C -0.834 173.968 174.700 0.171 0.000 0.992 120 T CA -0.429 61.771 62.100 0.168 0.000 0.957 120 T CB 1.494 70.477 68.868 0.192 0.000 0.942 120 T HN 0.316 nan 8.240 nan 0.000 0.439 121 V N 3.044 123.050 119.914 0.154 0.000 2.370 121 V HA 0.792 4.912 4.120 -0.000 0.000 0.283 121 V C 0.106 176.265 176.094 0.107 0.000 1.023 121 V CA -0.319 62.048 62.300 0.113 0.000 0.857 121 V CB 1.293 33.161 31.823 0.075 0.000 0.985 121 V HN 0.949 nan 8.190 nan 0.000 0.443 122 S N 2.641 118.390 115.700 0.082 0.000 2.567 122 S HA 0.479 4.948 4.470 -0.000 0.000 0.270 122 S C 0.246 174.789 174.600 -0.095 0.000 1.152 122 S CA 0.108 58.297 58.200 -0.018 0.000 0.835 122 S CB 2.159 65.347 63.200 -0.020 0.000 1.115 122 S HN 0.836 nan 8.310 nan 0.000 0.459 123 S N 1.150 116.750 115.700 -0.167 0.000 2.629 123 S HA 0.553 5.023 4.470 -0.000 0.000 0.236 123 S C 0.569 175.034 174.600 -0.224 0.000 1.010 123 S CA 0.089 58.200 58.200 -0.148 0.000 0.981 123 S CB 0.366 63.511 63.200 -0.091 0.000 0.919 123 S HN 1.039 nan 8.310 nan 0.000 0.514 124 A N 2.135 124.704 122.820 -0.419 0.000 2.386 124 A HA 0.484 4.803 4.320 -0.000 0.000 0.248 124 A C 0.295 177.644 177.584 -0.391 0.000 1.082 124 A CA -0.180 51.575 52.037 -0.469 0.000 0.789 124 A CB 0.321 18.878 19.000 -0.739 0.000 1.025 124 A HN 0.430 nan 8.150 nan 0.000 0.490 125 K N 0.484 120.787 120.400 -0.163 0.000 2.095 125 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 125 K C -0.216 176.474 176.600 0.151 0.000 0.977 125 K CA -0.418 55.868 56.287 -0.001 0.000 0.900 125 K CB 1.025 33.533 32.500 0.014 0.000 1.060 125 K HN 0.718 nan 8.250 nan 0.000 0.449 126 T N 2.220 116.911 114.554 0.228 0.000 2.849 126 T HA -0.011 4.339 4.350 -0.000 0.000 0.289 126 T C -0.136 174.707 174.700 0.239 0.000 1.010 126 T CA 0.530 62.799 62.100 0.282 0.000 1.161 126 T CB -0.031 68.933 68.868 0.161 0.000 0.989 126 T HN 0.439 nan 8.240 nan 0.000 0.523 127 T N 6.176 120.934 114.554 0.339 0.000 2.952 127 T HA 0.532 4.882 4.350 -0.000 0.000 0.305 127 T C -2.735 172.189 174.700 0.373 0.000 1.064 127 T CA -1.252 61.017 62.100 0.281 0.000 1.008 127 T CB 2.250 71.256 68.868 0.231 0.000 1.078 127 T HN 0.246 nan 8.240 nan 0.000 0.459 128 P HA 0.525 nan 4.420 nan 0.000 0.287 128 P C -2.790 174.590 177.300 0.134 0.000 1.270 128 P CA -2.220 61.035 63.100 0.258 0.000 0.844 128 P CB -0.058 31.733 31.700 0.151 0.000 1.068 129 P HA 0.178 nan 4.420 nan 0.000 0.272 129 P C -0.434 176.828 177.300 -0.063 0.000 1.230 129 P CA 0.051 63.130 63.100 -0.036 0.000 0.788 129 P CB 0.384 31.928 31.700 -0.260 0.000 0.949 130 S N 0.385 116.032 115.700 -0.088 0.000 2.442 130 S HA 0.407 4.877 4.470 -0.000 0.000 0.297 130 S C -0.370 173.921 174.600 -0.514 0.000 1.131 130 S CA -0.543 57.478 58.200 -0.298 0.000 1.092 130 S CB 0.445 63.504 63.200 -0.235 0.000 0.998 130 S HN 0.112 nan 8.310 nan 0.000 0.478 131 V N 4.835 124.398 119.914 -0.585 0.000 2.417 131 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 131 V C -1.421 174.362 176.094 -0.519 0.000 1.024 131 V CA -0.620 61.409 62.300 -0.453 0.000 0.861 131 V CB 0.757 32.431 31.823 -0.250 0.000 0.985 131 V HN 0.793 nan 8.190 nan 0.000 0.436 132 Y N 5.867 126.175 120.300 0.013 0.000 2.338 132 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 132 Y C -2.323 173.602 175.900 0.042 0.000 0.968 132 Y CA -3.251 54.867 58.100 0.030 0.000 1.123 132 Y CB 2.086 40.569 38.460 0.038 0.000 1.165 132 Y HN 0.432 nan 8.280 nan 0.000 0.452 133 P HA 0.198 nan 4.420 nan 0.000 0.282 133 P C -0.808 176.590 177.300 0.163 0.000 1.274 133 P CA 0.001 63.198 63.100 0.162 0.000 0.770 133 P CB 0.970 32.760 31.700 0.149 0.000 0.867 134 L N 3.111 124.427 121.223 0.156 0.000 2.287 134 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 134 L C 0.807 177.722 176.870 0.074 0.000 1.055 134 L CA -0.723 54.186 54.840 0.115 0.000 0.863 134 L CB 0.843 42.970 42.059 0.114 0.000 1.245 134 L HN 0.322 nan 8.230 nan 0.000 0.432 135 A N 4.572 127.444 122.820 0.087 0.000 2.293 135 A HA 0.834 5.154 4.320 -0.000 0.000 0.302 135 A C -2.152 175.475 177.584 0.073 0.000 1.119 135 A CA -1.253 50.836 52.037 0.086 0.000 0.823 135 A CB 0.200 19.322 19.000 0.203 0.000 1.097 135 A HN 0.450 nan 8.150 nan 0.000 0.491 136 P HA 0.302 nan 4.420 nan 0.000 0.272 136 P C 0.913 178.258 177.300 0.074 0.000 1.254 136 P CA 0.244 63.380 63.100 0.059 0.000 0.795 136 P CB 0.155 31.900 31.700 0.076 0.000 1.022 145 M N 2.308 121.918 119.600 0.017 0.000 2.602 145 M HA 0.699 5.179 4.480 -0.000 0.000 0.312 145 M C -1.233 175.073 176.300 0.010 0.000 1.181 145 M CA -0.752 54.552 55.300 0.007 0.000 0.910 145 M CB 1.715 34.311 32.600 -0.007 0.000 1.723 145 M HN 0.282 nan 8.290 nan 0.000 0.459 146 V N 1.915 121.825 119.914 -0.008 0.000 2.588 146 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 146 V C -0.869 175.147 176.094 -0.129 0.000 1.042 146 V CA -0.166 62.116 62.300 -0.031 0.000 0.877 146 V CB 2.320 34.170 31.823 0.045 0.000 0.996 146 V HN 0.919 nan 8.190 nan 0.000 0.425 147 T N 8.174 122.647 114.554 -0.135 0.000 2.758 147 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 147 T C -0.337 174.217 174.700 -0.243 0.000 0.981 147 T CA -0.153 61.841 62.100 -0.177 0.000 0.965 147 T CB 0.766 69.581 68.868 -0.088 0.000 0.927 147 T HN 0.494 nan 8.240 nan 0.000 0.448 148 L N 2.190 123.192 121.223 -0.369 0.000 2.352 148 L HA 0.894 5.234 4.340 -0.000 0.000 0.269 148 L C 0.864 177.628 176.870 -0.176 0.000 1.034 148 L CA -0.766 53.854 54.840 -0.367 0.000 0.806 148 L CB 1.452 43.150 42.059 -0.602 0.000 1.244 148 L HN 0.744 nan 8.230 nan 0.000 0.447 149 G N -0.674 108.146 108.800 0.033 0.000 2.725 149 G HA2 0.590 4.549 3.960 -0.000 0.000 0.288 149 G HA3 0.590 4.549 3.960 -0.000 0.000 0.288 149 G C -2.121 172.988 174.900 0.349 0.000 1.399 149 G CA -0.426 44.804 45.100 0.218 0.000 0.859 149 G HN 0.720 nan 8.290 nan 0.000 0.479 150 c N 0.541 119.338 118.600 0.329 0.000 2.871 150 c HA 0.663 5.233 4.570 -0.000 0.000 0.378 150 c C -1.606 172.580 174.090 0.161 0.000 1.052 150 c CA -0.759 55.692 56.329 0.204 0.000 1.250 150 c CB 0.378 42.916 42.510 0.046 0.000 1.689 150 c HN 0.953 nan 8.230 nan 0.000 0.506 151 L N 6.891 128.208 121.223 0.155 0.000 2.313 151 L HA 0.835 5.175 4.340 -0.000 0.000 0.283 151 L C -0.866 176.078 176.870 0.124 0.000 1.013 151 L CA -0.115 54.829 54.840 0.174 0.000 0.816 151 L CB 1.740 43.935 42.059 0.227 0.000 1.236 151 L HN 0.545 nan 8.230 nan 0.000 0.419 152 V N 5.848 125.827 119.914 0.108 0.000 2.313 152 V HA 0.471 4.590 4.120 -0.000 0.000 0.278 152 V C -0.000 176.207 176.094 0.189 0.000 1.017 152 V CA -0.653 61.681 62.300 0.056 0.000 0.823 152 V CB 0.959 32.762 31.823 -0.032 0.000 1.010 152 V HN 0.751 nan 8.190 nan 0.000 0.443 153 K N 3.227 123.731 120.400 0.174 0.000 2.221 153 K HA 0.635 4.955 4.320 -0.000 0.000 0.258 153 K C 0.478 177.215 176.600 0.228 0.000 0.944 153 K CA 0.007 56.429 56.287 0.225 0.000 0.823 153 K CB 1.740 34.397 32.500 0.261 0.000 1.113 153 K HN 0.958 nan 8.250 nan 0.000 0.431 154 G N 4.170 113.069 108.800 0.165 0.000 2.349 154 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.223 154 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.223 154 G C -0.955 174.056 174.900 0.186 0.000 0.736 154 G CA 0.929 46.088 45.100 0.099 0.000 1.073 154 G HN 0.693 nan 8.290 nan 0.000 0.308 155 Y N -0.412 119.948 120.300 0.101 0.000 2.670 155 Y HA 0.857 5.407 4.550 -0.000 0.000 0.334 155 Y C -0.865 175.217 175.900 0.304 0.000 1.185 155 Y CA -2.714 55.446 58.100 0.100 0.000 1.053 155 Y CB 1.201 39.564 38.460 -0.161 0.000 1.298 155 Y HN 0.909 nan 8.280 nan 0.000 0.459 156 F N 1.716 121.876 119.950 0.350 0.000 2.690 156 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 156 F C -3.028 173.019 175.800 0.411 0.000 1.111 156 F CA -1.828 56.373 58.000 0.336 0.000 1.003 156 F CB 2.159 41.274 39.000 0.192 0.000 1.283 156 F HN 0.399 nan 8.300 nan 0.000 0.442 157 P HA 0.290 nan 4.420 nan 0.000 0.333 157 P C -1.083 176.118 177.300 -0.164 0.000 1.315 157 P CA -0.192 62.332 63.100 -0.961 0.000 0.746 157 P CB 0.659 31.802 31.700 -0.928 0.000 1.575 158 E N -0.413 119.579 120.200 -0.346 0.000 2.314 158 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 158 E C -1.997 174.562 176.600 -0.068 0.000 1.093 158 E CA -1.306 54.994 56.400 -0.166 0.000 0.908 158 E CB -0.403 29.071 29.700 -0.377 0.000 1.091 158 E HN 0.384 nan 8.360 nan 0.000 0.425 159 P HA 0.278 nan 4.420 nan 0.000 0.293 159 P C -1.036 176.278 177.300 0.022 0.000 1.305 159 P CA -0.684 62.415 63.100 -0.001 0.000 0.874 159 P CB 0.851 32.531 31.700 -0.033 0.000 1.288 160 V N -3.813 116.036 119.914 -0.109 0.000 3.103 160 V HA 0.950 5.070 4.120 -0.000 0.000 0.318 160 V C -0.590 175.428 176.094 -0.126 0.000 1.114 160 V CA -0.734 61.447 62.300 -0.198 0.000 1.020 160 V CB 1.370 32.892 31.823 -0.500 0.000 1.085 160 V HN 0.752 nan 8.190 nan 0.000 0.446 161 T N -0.782 113.696 114.554 -0.126 0.000 2.890 161 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 161 T C -0.821 173.796 174.700 -0.139 0.000 0.993 161 T CA -0.503 61.535 62.100 -0.104 0.000 0.979 161 T CB 0.895 69.719 68.868 -0.074 0.000 0.967 161 T HN 0.810 nan 8.240 nan 0.000 0.441 162 V N 4.754 124.578 119.914 -0.149 0.000 2.439 162 V HA 0.722 4.842 4.120 -0.000 0.000 0.282 162 V C 0.809 176.775 176.094 -0.213 0.000 1.039 162 V CA -0.339 61.825 62.300 -0.227 0.000 0.913 162 V CB 1.412 33.082 31.823 -0.256 0.000 0.983 162 V HN 1.187 nan 8.190 nan 0.000 0.460 163 T N 0.966 115.359 114.554 -0.268 0.000 2.907 163 T HA 0.642 4.991 4.350 -0.000 0.000 0.292 163 T C -1.172 173.346 174.700 -0.302 0.000 1.043 163 T CA -0.732 61.261 62.100 -0.179 0.000 1.003 163 T CB 1.448 70.268 68.868 -0.080 0.000 1.084 163 T HN 0.452 nan 8.240 nan 0.000 0.483 164 W N 1.261 122.539 121.300 -0.036 0.000 2.520 164 W HA 0.503 5.163 4.660 -0.000 0.000 0.323 164 W C 0.333 176.840 176.519 -0.019 0.000 1.062 164 W CA -0.440 56.887 57.345 -0.031 0.000 1.215 164 W CB 0.875 30.309 29.460 -0.043 0.000 1.340 164 W HN 0.741 nan 8.180 nan 0.000 0.516 165 N N 2.363 121.213 118.700 0.250 0.000 2.698 165 N HA -0.256 4.484 4.740 -0.000 0.000 0.258 165 N C 0.315 175.874 175.510 0.081 0.000 0.978 165 N CA 1.800 54.936 53.050 0.144 0.000 0.777 165 N CB -1.294 37.281 38.487 0.146 0.000 0.907 165 N HN 0.604 nan 8.380 nan 0.000 0.543 166 S N -3.460 112.263 115.700 0.038 0.000 3.380 166 S HA -0.220 4.250 4.470 -0.000 0.000 0.300 166 S C 1.367 175.977 174.600 0.017 0.000 1.255 166 S CA 1.993 60.199 58.200 0.010 0.000 0.963 166 S CB -1.512 61.695 63.200 0.012 0.000 1.106 166 S HN 1.469 nan 8.310 nan 0.000 0.629 167 G N -0.890 107.934 108.800 0.039 0.000 2.284 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.201 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.201 167 G C 0.858 175.786 174.900 0.047 0.000 0.998 167 G CA 0.689 45.812 45.100 0.037 0.000 0.651 167 G HN 0.631 nan 8.290 nan 0.000 0.489 168 S N -0.396 115.336 115.700 0.052 0.000 2.351 168 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 168 S C 1.052 175.681 174.600 0.048 0.000 1.035 168 S CA 1.185 59.412 58.200 0.045 0.000 1.031 168 S CB -0.185 63.043 63.200 0.047 0.000 0.928 168 S HN 0.542 nan 8.310 nan 0.000 0.433 169 L N 2.752 124.021 121.223 0.077 0.000 2.515 169 L HA 0.169 4.509 4.340 -0.000 0.000 0.281 169 L C 0.891 177.803 176.870 0.070 0.000 1.131 169 L CA 0.262 55.139 54.840 0.061 0.000 0.905 169 L CB 0.226 42.333 42.059 0.080 0.000 1.246 169 L HN 0.249 nan 8.230 nan 0.000 0.463 170 S N 0.073 115.783 115.700 0.016 0.000 2.589 170 S HA 0.272 4.742 4.470 -0.000 0.000 0.235 170 S C 0.709 175.282 174.600 -0.044 0.000 1.051 170 S CA -0.337 57.868 58.200 0.009 0.000 0.978 170 S CB 0.200 63.404 63.200 0.007 0.000 0.929 170 S HN 0.468 nan 8.310 nan 0.000 0.523 171 S N 1.139 116.798 115.700 -0.069 0.000 2.508 171 S HA 0.634 5.104 4.470 -0.000 0.000 0.284 171 S C 0.940 175.447 174.600 -0.155 0.000 1.192 171 S CA 0.105 58.244 58.200 -0.102 0.000 1.070 171 S CB 1.083 64.238 63.200 -0.075 0.000 1.004 171 S HN 1.118 nan 8.310 nan 0.000 0.493 172 G N 1.407 110.091 108.800 -0.192 0.000 2.141 172 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 172 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 172 G C -0.125 174.595 174.900 -0.300 0.000 0.984 172 G CA -0.165 44.802 45.100 -0.221 0.000 0.660 172 G HN 0.679 nan 8.290 nan 0.000 0.525 173 V N 2.474 122.195 119.914 -0.322 0.000 2.394 173 V HA 0.556 4.676 4.120 -0.000 0.000 0.282 173 V C -0.014 175.842 176.094 -0.397 0.000 1.031 173 V CA -0.811 61.327 62.300 -0.271 0.000 0.881 173 V CB 1.474 33.244 31.823 -0.089 0.000 0.982 173 V HN 0.336 nan 8.190 nan 0.000 0.451 174 H N 2.503 121.476 119.070 -0.162 0.000 2.589 174 H HA 0.443 4.999 4.556 -0.000 0.000 0.335 174 H C -0.541 174.473 175.328 -0.523 0.000 1.019 174 H CA -0.350 55.476 56.048 -0.371 0.000 1.213 174 H CB 2.047 31.527 29.762 -0.470 0.000 1.472 174 H HN 0.533 nan 8.280 nan 0.000 0.508 175 T N 5.392 119.738 114.554 -0.347 0.000 2.809 175 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 175 T C 0.139 174.662 174.700 -0.294 0.000 1.015 175 T CA -0.572 61.375 62.100 -0.256 0.000 0.954 175 T CB 0.048 68.882 68.868 -0.057 0.000 0.950 175 T HN 0.194 nan 8.240 nan 0.000 0.450 176 F N 3.326 123.341 119.950 0.109 0.000 2.389 176 F HA 0.412 4.939 4.527 -0.000 0.000 0.337 176 F C -1.638 174.208 175.800 0.078 0.000 1.112 176 F CA -2.458 55.593 58.000 0.085 0.000 1.192 176 F CB -0.129 38.916 39.000 0.074 0.000 1.185 176 F HN 0.314 nan 8.300 nan 0.000 0.552 177 P HA 0.106 nan 4.420 nan 0.000 0.268 177 P C -0.875 176.533 177.300 0.179 0.000 1.208 177 P CA -0.216 62.983 63.100 0.164 0.000 0.777 177 P CB 0.426 32.209 31.700 0.137 0.000 0.875 178 A N 1.998 124.910 122.820 0.154 0.000 2.340 178 A HA 0.556 4.876 4.320 -0.000 0.000 0.268 178 A C 0.050 177.766 177.584 0.220 0.000 1.100 178 A CA -0.202 51.953 52.037 0.196 0.000 0.803 178 A CB 0.162 19.276 19.000 0.191 0.000 1.043 178 A HN 0.475 nan 8.150 nan 0.000 0.488 179 V N 0.212 120.253 119.914 0.212 0.000 3.102 179 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 179 V C -0.624 175.500 176.094 0.051 0.000 1.135 179 V CA -1.029 61.361 62.300 0.151 0.000 1.022 179 V CB 1.603 33.473 31.823 0.078 0.000 1.056 179 V HN 0.751 nan 8.190 nan 0.000 0.436 180 L N 2.148 123.326 121.223 -0.075 0.000 2.265 180 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 180 L C 0.111 176.891 176.870 -0.149 0.000 1.058 180 L CA -0.086 54.600 54.840 -0.257 0.000 0.809 180 L CB 1.273 43.150 42.059 -0.303 0.000 1.179 180 L HN 0.775 nan 8.230 nan 0.000 0.429 181 Q N 2.925 122.635 119.800 -0.150 0.000 2.771 181 Q HA 0.305 4.645 4.340 -0.000 0.000 0.239 181 Q C 0.050 175.983 176.000 -0.112 0.000 1.231 181 Q CA -0.154 55.591 55.803 -0.095 0.000 1.056 181 Q CB 0.812 29.517 28.738 -0.056 0.000 1.284 181 Q HN 0.916 nan 8.270 nan 0.000 0.558 182 S N 0.525 116.154 115.700 -0.119 0.000 4.158 182 S HA -0.191 4.279 4.470 -0.000 0.000 0.614 182 S C 0.511 175.017 174.600 -0.156 0.000 1.866 182 S CA 0.833 58.965 58.200 -0.113 0.000 4.249 182 S CB -0.965 62.182 63.200 -0.088 0.000 0.202 182 S HN 0.622 nan 8.310 nan 0.000 0.455 183 D N 1.818 122.116 120.400 -0.169 0.000 2.388 183 D HA 0.390 5.030 4.640 -0.000 0.000 0.208 183 D C 0.206 176.356 176.300 -0.249 0.000 1.035 183 D CA 0.499 54.365 54.000 -0.222 0.000 0.875 183 D CB 0.201 40.872 40.800 -0.214 0.000 0.984 183 D HN 0.345 nan 8.370 nan 0.000 0.508 184 L N 1.115 122.206 121.223 -0.220 0.000 2.322 184 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 184 L C -0.486 176.184 176.870 -0.333 0.000 1.014 184 L CA -0.952 53.777 54.840 -0.184 0.000 0.815 184 L CB 1.193 43.206 42.059 -0.077 0.000 1.247 184 L HN -0.134 nan 8.230 nan 0.000 0.421 185 Y N 1.173 121.251 120.300 -0.369 0.000 2.314 185 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 185 Y C 0.822 176.381 175.900 -0.569 0.000 1.266 185 Y CA 0.255 58.032 58.100 -0.538 0.000 1.391 185 Y CB 1.372 39.364 38.460 -0.781 0.000 1.306 185 Y HN 0.455 nan 8.280 nan 0.000 0.558 186 T N 3.487 118.030 114.554 -0.018 0.000 3.041 186 T HA 0.626 4.976 4.350 -0.000 0.000 0.321 186 T C -1.790 173.050 174.700 0.233 0.000 1.184 186 T CA -0.720 61.482 62.100 0.170 0.000 1.050 186 T CB 0.349 69.284 68.868 0.112 0.000 1.159 186 T HN 0.587 nan 8.240 nan 0.000 0.469 187 L N 1.655 123.050 121.223 0.287 0.000 2.403 187 L HA 1.061 5.401 4.340 -0.000 0.000 0.253 187 L C -0.707 176.294 176.870 0.219 0.000 1.045 187 L CA -0.840 54.145 54.840 0.242 0.000 0.845 187 L CB 1.664 43.866 42.059 0.238 0.000 1.447 187 L HN 0.686 nan 8.230 nan 0.000 0.411 188 S N -0.852 115.016 115.700 0.279 0.000 2.588 188 S HA 0.863 5.333 4.470 -0.000 0.000 0.275 188 S C -0.877 173.952 174.600 0.381 0.000 1.130 188 S CA -0.490 57.887 58.200 0.295 0.000 0.855 188 S CB 1.406 64.774 63.200 0.279 0.000 1.116 188 S HN 1.060 nan 8.310 nan 0.000 0.472 189 S N 0.892 116.788 115.700 0.327 0.000 2.594 189 S HA 0.702 5.172 4.470 -0.000 0.000 0.296 189 S C -0.558 174.315 174.600 0.455 0.000 1.124 189 S CA -0.433 57.977 58.200 0.350 0.000 1.011 189 S CB 1.319 64.721 63.200 0.337 0.000 1.016 189 S HN 1.135 nan 8.310 nan 0.000 0.485 190 S N 3.612 119.508 115.700 0.326 0.000 2.578 190 S HA 0.832 5.302 4.470 -0.000 0.000 0.283 190 S C -0.690 173.865 174.600 -0.075 0.000 1.195 190 S CA -0.460 57.846 58.200 0.176 0.000 1.050 190 S CB 1.420 64.757 63.200 0.228 0.000 1.012 190 S HN 0.918 nan 8.310 nan 0.000 0.511 191 V N 2.731 122.419 119.914 -0.376 0.000 2.971 191 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 191 V C -1.147 174.671 176.094 -0.460 0.000 1.130 191 V CA -0.235 61.676 62.300 -0.649 0.000 0.964 191 V CB 2.502 33.401 31.823 -1.541 0.000 1.029 191 V HN 1.134 nan 8.190 nan 0.000 0.427 192 T N 4.814 119.161 114.554 -0.345 0.000 2.886 192 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 192 T C -0.842 173.743 174.700 -0.191 0.000 1.012 192 T CA -0.389 61.573 62.100 -0.229 0.000 0.982 192 T CB 1.532 70.322 68.868 -0.130 0.000 1.018 192 T HN 1.338 nan 8.240 nan 0.000 0.451 193 V N 0.111 119.936 119.914 -0.147 0.000 3.216 193 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 193 V C -3.312 172.766 176.094 -0.027 0.000 1.286 193 V CA -3.133 59.115 62.300 -0.087 0.000 1.048 193 V CB 1.855 33.625 31.823 -0.089 0.000 1.081 193 V HN 0.539 nan 8.190 nan 0.000 0.442 194 P HA 0.259 nan 4.420 nan 0.000 0.271 194 P C 0.740 178.080 177.300 0.067 0.000 1.216 194 P CA 0.189 63.305 63.100 0.025 0.000 0.776 194 P CB 0.852 32.566 31.700 0.022 0.000 0.881 195 S N 0.020 115.763 115.700 0.071 0.000 2.653 195 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 195 S C 1.342 175.994 174.600 0.088 0.000 0.970 195 S CA 0.819 59.086 58.200 0.112 0.000 0.947 195 S CB -1.025 62.230 63.200 0.091 0.000 0.771 195 S HN 0.542 nan 8.310 nan 0.000 0.538 196 S N 1.525 117.264 115.700 0.065 0.000 2.470 196 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 196 S C 1.872 176.503 174.600 0.052 0.000 1.024 196 S CA 0.605 58.831 58.200 0.043 0.000 0.931 196 S CB -0.924 62.293 63.200 0.027 0.000 0.791 196 S HN 0.683 nan 8.310 nan 0.000 0.513 197 T N -3.247 111.357 114.554 0.083 0.000 3.067 197 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 197 T C -0.066 174.741 174.700 0.179 0.000 1.105 197 T CA -0.224 61.935 62.100 0.098 0.000 1.104 197 T CB -0.331 68.587 68.868 0.083 0.000 0.925 197 T HN 0.585 nan 8.240 nan 0.000 0.498 198 W N 1.250 122.544 121.300 -0.011 0.000 3.138 198 W HA 0.526 5.186 4.660 -0.000 0.000 0.331 198 W C -2.687 173.831 176.519 -0.002 0.000 1.166 198 W CA -2.202 55.140 57.345 -0.006 0.000 1.212 198 W CB 2.033 31.485 29.460 -0.014 0.000 1.399 198 W HN -0.210 nan 8.180 nan 0.000 0.514 199 P HA -0.088 nan 4.420 nan 0.000 0.231 199 P C 1.624 178.600 177.300 -0.540 0.000 1.168 199 P CA 1.686 63.955 63.100 -1.385 0.000 0.779 199 P CB 0.220 31.134 31.700 -1.310 0.000 0.844 200 S N -0.400 115.134 115.700 -0.277 0.000 2.399 200 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 200 S C 0.777 175.326 174.600 -0.085 0.000 1.063 200 S CA 1.352 59.468 58.200 -0.139 0.000 1.070 200 S CB -1.120 62.038 63.200 -0.071 0.000 0.904 200 S HN 0.294 nan 8.310 nan 0.000 0.456 201 E N 1.586 121.765 120.200 -0.036 0.000 2.176 201 E HA 0.394 4.744 4.350 -0.000 0.000 0.267 201 E C -0.468 176.205 176.600 0.121 0.000 0.893 201 E CA -0.450 55.973 56.400 0.039 0.000 0.761 201 E CB 1.764 31.506 29.700 0.069 0.000 1.133 201 E HN 0.453 nan 8.360 nan 0.000 0.409 202 T N -0.507 114.119 114.554 0.121 0.000 2.901 202 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 202 T C 0.081 174.948 174.700 0.278 0.000 1.012 202 T CA -0.632 61.593 62.100 0.208 0.000 1.135 202 T CB 0.614 69.563 68.868 0.134 0.000 0.936 202 T HN 0.079 nan 8.240 nan 0.000 0.539 203 V N 3.590 123.738 119.914 0.389 0.000 2.581 203 V HA 0.650 4.770 4.120 -0.000 0.000 0.303 203 V C 0.344 176.626 176.094 0.314 0.000 1.041 203 V CA -0.624 61.855 62.300 0.297 0.000 0.907 203 V CB 2.149 34.060 31.823 0.146 0.000 0.994 203 V HN 1.185 nan 8.190 nan 0.000 0.442 204 T N 2.742 117.483 114.554 0.311 0.000 2.912 204 T HA 0.306 4.656 4.350 -0.000 0.000 0.299 204 T C -0.953 173.785 174.700 0.062 0.000 1.052 204 T CA -0.336 61.881 62.100 0.195 0.000 0.996 204 T CB 1.510 70.439 68.868 0.103 0.000 1.070 204 T HN 0.854 nan 8.240 nan 0.000 0.465 205 c N 4.021 122.508 118.600 -0.188 0.000 2.295 205 c HA 0.658 5.228 4.570 -0.000 0.000 0.331 205 c C -0.414 173.446 174.090 -0.384 0.000 1.280 205 c CA -0.697 55.237 56.329 -0.659 0.000 1.746 205 c CB -1.438 40.642 42.510 -0.716 0.000 2.328 205 c HN 0.936 nan 8.230 nan 0.000 0.521 206 N N 4.575 123.037 118.700 -0.396 0.000 2.696 206 N HA 0.425 5.165 4.740 -0.000 0.000 0.246 206 N C -0.982 174.386 175.510 -0.236 0.000 1.057 206 N CA -0.483 52.423 53.050 -0.239 0.000 0.867 206 N CB 1.554 39.945 38.487 -0.159 0.000 1.141 206 N HN 0.476 nan 8.380 nan 0.000 0.517 207 V N 0.958 120.740 119.914 -0.219 0.000 2.546 207 V HA 0.751 4.871 4.120 -0.000 0.000 0.284 207 V C 0.283 176.286 176.094 -0.150 0.000 1.050 207 V CA -0.640 61.536 62.300 -0.207 0.000 0.981 207 V CB 1.071 32.757 31.823 -0.229 0.000 0.990 207 V HN 0.695 nan 8.190 nan 0.000 0.474 208 A N 3.263 126.004 122.820 -0.132 0.000 2.359 208 A HA 0.594 4.914 4.320 -0.000 0.000 0.303 208 A C -0.669 176.894 177.584 -0.035 0.000 1.066 208 A CA -0.509 51.481 52.037 -0.077 0.000 0.730 208 A CB 0.752 19.710 19.000 -0.069 0.000 1.211 208 A HN 0.998 nan 8.150 nan 0.000 0.439 209 H N 4.669 123.654 119.070 -0.142 0.000 2.632 209 H HA 0.276 4.832 4.556 -0.000 0.000 0.258 209 H C -2.097 173.179 175.328 -0.086 0.000 1.278 209 H CA -2.224 53.738 56.048 -0.142 0.000 1.352 209 H CB 1.286 30.952 29.762 -0.160 0.000 1.418 209 H HN 0.395 nan 8.280 nan 0.000 0.513 210 P HA -0.238 nan 4.420 nan 0.000 0.216 210 P C 1.403 178.568 177.300 -0.225 0.000 1.157 210 P CA 2.100 65.122 63.100 -0.129 0.000 0.880 210 P CB 0.226 31.879 31.700 -0.079 0.000 0.791 211 A N -0.129 122.472 122.820 -0.365 0.000 1.883 211 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 211 A C 2.248 179.631 177.584 -0.334 0.000 1.186 211 A CA 2.567 54.406 52.037 -0.331 0.000 0.624 211 A CB -1.571 17.234 19.000 -0.325 0.000 0.822 211 A HN 0.359 nan 8.150 nan 0.000 0.444 212 S N -1.143 114.221 115.700 -0.559 0.000 2.634 212 S HA 0.231 4.701 4.470 -0.000 0.000 0.221 212 S C 0.467 174.981 174.600 -0.142 0.000 0.952 212 S CA 0.787 58.834 58.200 -0.256 0.000 0.930 212 S CB -0.662 62.462 63.200 -0.125 0.000 0.780 212 S HN 0.928 nan 8.310 nan 0.000 0.498 213 S N 1.007 116.613 115.700 -0.156 0.000 3.631 213 S HA -0.134 4.336 4.470 -0.000 0.000 0.366 213 S C 0.252 174.822 174.600 -0.051 0.000 0.993 213 S CA 0.945 59.094 58.200 -0.084 0.000 1.167 213 S CB -2.706 60.459 63.200 -0.059 0.000 0.909 213 S HN 1.217 nan 8.310 nan 0.000 0.478 214 T N -1.563 112.966 114.554 -0.041 0.000 2.907 214 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 214 T C -1.007 173.680 174.700 -0.020 0.000 1.043 214 T CA -0.937 61.154 62.100 -0.014 0.000 1.003 214 T CB 2.048 70.925 68.868 0.014 0.000 1.084 214 T HN 0.257 nan 8.240 nan 0.000 0.483 215 K N 1.668 122.050 120.400 -0.031 0.000 2.427 215 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 215 K C -1.636 174.932 176.600 -0.052 0.000 0.931 215 K CA -0.959 55.300 56.287 -0.045 0.000 0.793 215 K CB 2.765 35.240 32.500 -0.042 0.000 1.211 215 K HN 0.500 nan 8.250 nan 0.000 0.426 216 V N 2.296 122.166 119.914 -0.074 0.000 2.733 216 V HA 0.279 4.399 4.120 -0.000 0.000 0.306 216 V C -1.301 174.737 176.094 -0.094 0.000 1.084 216 V CA -0.986 61.266 62.300 -0.080 0.000 0.905 216 V CB 2.183 33.947 31.823 -0.098 0.000 1.010 216 V HN 0.736 nan 8.190 nan 0.000 0.424 217 D N 4.026 124.383 120.400 -0.071 0.000 2.256 217 D HA 0.560 5.200 4.640 -0.000 0.000 0.246 217 D C -0.596 175.672 176.300 -0.053 0.000 1.042 217 D CA -0.569 53.390 54.000 -0.069 0.000 0.841 217 D CB 2.242 43.019 40.800 -0.038 0.000 1.223 217 D HN 0.228 nan 8.370 nan 0.000 0.470 218 K N 1.650 122.015 120.400 -0.059 0.000 2.507 218 K HA 0.258 4.578 4.320 -0.000 0.000 0.252 218 K C -0.280 176.344 176.600 0.040 0.000 0.943 218 K CA -0.630 55.650 56.287 -0.011 0.000 0.808 218 K CB 2.766 35.253 32.500 -0.022 0.000 1.142 218 K HN 0.262 nan 8.250 nan 0.000 0.426 219 K N 3.769 124.216 120.400 0.079 0.000 2.276 219 K HA 0.249 4.569 4.320 -0.000 0.000 0.283 219 K C 0.077 176.788 176.600 0.186 0.000 1.044 219 K CA -0.521 55.849 56.287 0.138 0.000 0.944 219 K CB 0.600 33.173 32.500 0.123 0.000 1.012 219 K HN 0.428 nan 8.250 nan 0.000 0.472 220 I N 6.781 127.511 120.570 0.268 0.000 2.204 220 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 220 I C 0.340 176.722 176.117 0.443 0.000 1.153 220 I CA -0.398 61.083 61.300 0.301 0.000 1.546 220 I CB -0.807 37.331 38.000 0.230 0.000 1.490 220 I HN 0.276 nan 8.210 nan 0.000 0.697 221 V N 3.845 123.938 119.914 0.298 0.000 2.811 221 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 221 V C -2.035 174.222 176.094 0.273 0.000 1.063 221 V CA -1.521 60.925 62.300 0.243 0.000 1.088 221 V CB -0.217 31.681 31.823 0.125 0.000 0.982 221 V HN 0.351 nan 8.190 nan 0.000 0.485 222 P HA 0.394 nan 4.420 nan 0.000 0.271 222 P C -0.072 177.310 177.300 0.135 0.000 1.233 222 P CA -0.161 63.055 63.100 0.194 0.000 0.789 222 P CB 0.287 31.980 31.700 -0.013 0.000 0.951 223 R N 0.000 120.582 120.500 0.136 0.000 2.786 223 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 223 R CA 0.000 56.157 56.100 0.094 0.000 0.921 223 R CB 0.000 30.338 30.300 0.063 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535