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 2vrr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGIALSRLAQ ERKAWRKDHP FGFVAVPTKN PDGTMNLMNW ECAIPGKKGT DATA SEQUENCE PWEGGLFKLR MLFKDDYPSS PPKCKFEPPL FHPNVYPSGT VCLSILEEDK DATA SEQUENCE DWRPAITIKQ ILLGIQELLN EPNIQDPAQA EAYTIYCQNR VEYEKRVRAQ DATA SEQUENCE AKKFAPS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.230 63.200 0.051 0.000 0.593 3 G N 3.805 112.623 108.800 0.029 0.000 2.469 3 G HA2 -0.128 3.717 3.960 -0.192 0.000 0.220 3 G HA3 -0.128 3.717 3.960 -0.192 0.000 0.220 3 G C 1.209 176.127 174.900 0.029 0.000 1.136 3 G CA 1.344 46.459 45.100 0.026 0.000 0.759 3 G HN 0.764 nan 8.290 nan 0.000 0.562 4 I N 1.204 121.791 120.570 0.029 0.000 2.202 4 I HA -0.123 3.931 4.170 -0.192 0.000 0.242 4 I C 3.301 179.442 176.117 0.039 0.000 1.091 4 I CA 0.986 62.300 61.300 0.022 0.000 1.368 4 I CB -0.307 37.701 38.000 0.013 0.000 1.058 4 I HN 0.234 nan 8.210 nan 0.000 0.410 5 A N 1.012 123.877 122.820 0.076 0.000 1.877 5 A HA -0.143 4.061 4.320 -0.192 0.000 0.216 5 A C 2.317 179.983 177.584 0.136 0.000 1.186 5 A CA 1.452 53.586 52.037 0.160 0.000 0.620 5 A CB -0.862 18.250 19.000 0.187 0.000 0.822 5 A HN 0.379 nan 8.150 nan 0.000 0.443 6 L N -0.513 120.757 121.223 0.079 0.000 2.109 6 L HA -0.120 4.105 4.340 -0.192 0.000 0.207 6 L C 2.931 179.835 176.870 0.056 0.000 1.086 6 L CA 1.423 56.297 54.840 0.057 0.000 0.760 6 L CB -0.404 41.679 42.059 0.040 0.000 0.910 6 L HN 0.561 nan 8.230 nan 0.000 0.437 7 S N 0.118 115.847 115.700 0.049 0.000 2.383 7 S HA -0.222 4.132 4.470 -0.192 0.000 0.227 7 S C 2.160 176.791 174.600 0.051 0.000 1.026 7 S CA 1.275 59.500 58.200 0.041 0.000 0.981 7 S CB -0.054 63.162 63.200 0.027 0.000 0.818 7 S HN 0.292 nan 8.310 nan 0.000 0.472 8 R N 0.915 121.451 120.500 0.060 0.000 2.073 8 R HA 0.245 4.470 4.340 -0.192 0.000 0.229 8 R C 2.143 178.521 176.300 0.130 0.000 1.120 8 R CA 1.472 57.616 56.100 0.074 0.000 0.967 8 R CB -1.017 29.292 30.300 0.015 0.000 0.862 8 R HN 0.510 nan 8.270 nan 0.000 0.436 9 L N 0.067 121.369 121.223 0.131 0.000 2.141 9 L HA 0.029 4.253 4.340 -0.192 0.000 0.209 9 L C 2.423 179.389 176.870 0.159 0.000 1.094 9 L CA 1.180 56.067 54.840 0.078 0.000 0.763 9 L CB -0.522 41.513 42.059 -0.040 0.000 0.908 9 L HN 0.297 nan 8.230 nan 0.000 0.437 10 A N -0.512 122.374 122.820 0.110 0.000 1.930 10 A HA -0.232 3.973 4.320 -0.192 0.000 0.217 10 A C 2.247 179.899 177.584 0.113 0.000 1.175 10 A CA 1.406 53.501 52.037 0.098 0.000 0.627 10 A CB -0.368 18.667 19.000 0.059 0.000 0.815 10 A HN 0.451 nan 8.150 nan 0.000 0.443 11 Q N -0.666 119.196 119.800 0.103 0.000 2.084 11 Q HA -0.163 4.062 4.340 -0.192 0.000 0.202 11 Q C 2.001 178.087 176.000 0.144 0.000 0.978 11 Q CA 1.340 57.204 55.803 0.102 0.000 0.844 11 Q CB -0.140 28.643 28.738 0.075 0.000 0.898 11 Q HN 0.616 nan 8.270 nan 0.000 0.426 12 E N 0.564 120.862 120.200 0.164 0.000 2.058 12 E HA -0.211 4.024 4.350 -0.192 0.000 0.194 12 E C 1.947 178.755 176.600 0.347 0.000 0.997 12 E CA 0.946 57.466 56.400 0.201 0.000 0.801 12 E CB -0.196 29.553 29.700 0.081 0.000 0.746 12 E HN 0.262 nan 8.360 nan 0.000 0.450 13 R N 1.236 121.976 120.500 0.400 0.000 2.075 13 R HA -0.115 4.110 4.340 -0.192 0.000 0.232 13 R C 2.345 178.821 176.300 0.293 0.000 1.126 13 R CA 1.448 57.789 56.100 0.402 0.000 0.963 13 R CB -0.076 30.335 30.300 0.185 0.000 0.858 13 R HN -0.015 nan 8.270 nan 0.000 0.435 14 K N -0.139 120.384 120.400 0.204 0.000 2.063 14 K HA -0.131 4.074 4.320 -0.192 0.000 0.208 14 K C 1.863 178.569 176.600 0.177 0.000 1.048 14 K CA 1.545 57.925 56.287 0.156 0.000 0.928 14 K CB -0.118 32.446 32.500 0.107 0.000 0.713 14 K HN 0.248 nan 8.250 nan 0.000 0.442 15 A N 0.922 123.865 122.820 0.204 0.000 1.929 15 A HA -0.162 4.043 4.320 -0.192 0.000 0.216 15 A C 1.955 179.678 177.584 0.231 0.000 1.176 15 A CA 0.888 53.033 52.037 0.179 0.000 0.628 15 A CB -0.912 18.184 19.000 0.159 0.000 0.816 15 A HN 0.686 nan 8.150 nan 0.000 0.444 16 W N 1.039 122.435 121.300 0.161 0.000 2.354 16 W HA -0.199 4.345 4.660 -0.193 0.000 0.315 16 W C 2.357 179.028 176.519 0.252 0.000 1.206 16 W CA 2.011 59.486 57.345 0.218 0.000 1.290 16 W CB -0.347 29.258 29.460 0.242 0.000 1.152 16 W HN 0.411 nan 8.180 nan 0.000 0.489 17 R N 1.100 121.817 120.500 0.361 0.000 2.103 17 R HA -0.241 3.984 4.340 -0.192 0.000 0.242 17 R C 2.442 178.797 176.300 0.092 0.000 1.142 17 R CA 2.286 58.517 56.100 0.219 0.000 0.960 17 R CB -0.590 29.820 30.300 0.183 0.000 0.858 17 R HN 0.045 nan 8.270 nan 0.000 0.439 18 K N -0.489 119.952 120.400 0.068 0.000 2.057 18 K HA -0.142 4.062 4.320 -0.192 0.000 0.206 18 K C -0.546 176.017 176.600 -0.063 0.000 1.050 18 K CA 1.675 57.968 56.287 0.010 0.000 0.935 18 K CB 0.145 32.658 32.500 0.021 0.000 0.715 18 K HN 0.193 nan 8.250 nan 0.000 0.439 19 D N -0.783 119.546 120.400 -0.119 0.000 2.633 19 D HA 0.112 4.637 4.640 -0.192 0.000 0.198 19 D C -1.676 174.424 176.300 -0.333 0.000 1.273 19 D CA -0.572 53.291 54.000 -0.229 0.000 0.830 19 D CB 0.647 41.371 40.800 -0.127 0.000 1.771 19 D HN 0.371 nan 8.370 nan 0.000 0.547 20 H N 0.412 119.199 119.070 -0.473 0.000 2.990 20 H HA 0.746 5.187 4.556 -0.192 0.000 0.343 20 H C -2.860 172.219 175.328 -0.415 0.000 1.270 20 H CA -1.747 53.861 56.048 -0.734 0.000 1.118 20 H CB 0.339 28.946 29.762 -1.924 0.000 1.861 20 H HN 0.037 nan 8.280 nan 0.000 0.544 21 P HA 0.071 nan 4.420 nan 0.000 0.271 21 P C -0.509 176.995 177.300 0.339 0.000 1.216 21 P CA -0.201 62.915 63.100 0.026 0.000 0.771 21 P CB 0.379 31.977 31.700 -0.170 0.000 0.864 22 F N 2.204 122.259 119.950 0.175 0.000 2.608 22 F HA 0.278 4.689 4.527 -0.193 0.000 0.380 22 F C 1.587 177.587 175.800 0.334 0.000 1.083 22 F CA 2.035 60.151 58.000 0.193 0.000 1.266 22 F CB 0.028 39.088 39.000 0.100 0.000 1.076 22 F HN 0.736 nan 8.300 nan 0.000 0.574 23 G N 4.076 112.638 108.800 -0.397 0.000 2.217 23 G HA2 -0.305 3.540 3.960 -0.192 0.000 0.246 23 G HA3 -0.305 3.540 3.960 -0.192 0.000 0.246 23 G C 0.034 174.902 174.900 -0.054 0.000 0.990 23 G CA -0.097 44.843 45.100 -0.265 0.000 0.627 23 G HN 0.567 nan 8.290 nan 0.000 0.522 24 F N 0.703 120.716 119.950 0.105 0.000 2.384 24 F HA 0.633 5.043 4.527 -0.195 0.000 0.338 24 F C 0.707 176.630 175.800 0.205 0.000 1.103 24 F CA -0.593 57.535 58.000 0.213 0.000 1.157 24 F CB 1.844 41.064 39.000 0.367 0.000 1.167 24 F HN 0.013 nan 8.300 nan 0.000 0.529 25 V N 1.957 122.075 119.914 0.340 0.000 2.680 25 V HA 0.868 4.873 4.120 -0.192 0.000 0.309 25 V C -0.674 175.482 176.094 0.104 0.000 1.052 25 V CA -0.999 61.439 62.300 0.230 0.000 0.908 25 V CB 1.673 33.554 31.823 0.095 0.000 1.001 25 V HN 0.869 nan 8.190 nan 0.000 0.431 26 A N 3.806 126.575 122.820 -0.085 0.000 2.579 26 A HA 0.714 4.919 4.320 -0.192 0.000 0.288 26 A C -1.382 176.042 177.584 -0.268 0.000 1.079 26 A CA -0.333 51.488 52.037 -0.360 0.000 0.889 26 A CB 1.267 19.536 19.000 -1.219 0.000 1.439 26 A HN 0.715 nan 8.150 nan 0.000 0.399 27 V N 4.228 124.044 119.914 -0.163 0.000 2.409 27 V HA 0.477 4.482 4.120 -0.192 0.000 0.290 27 V C -2.334 173.429 176.094 -0.551 0.000 1.017 27 V CA -1.753 60.352 62.300 -0.326 0.000 0.841 27 V CB 1.676 33.403 31.823 -0.160 0.000 1.003 27 V HN 0.750 nan 8.190 nan 0.000 0.426 28 P HA 0.093 nan 4.420 nan 0.000 0.268 28 P C 0.167 177.173 177.300 -0.489 0.000 1.208 28 P CA 0.130 62.520 63.100 -1.184 0.000 0.777 28 P CB 0.208 31.122 31.700 -1.310 0.000 0.875 29 T N -0.722 113.649 114.554 -0.306 0.000 2.834 29 T HA 0.190 4.424 4.350 -0.192 0.000 0.298 29 T C 0.100 174.711 174.700 -0.149 0.000 0.966 29 T CA -0.666 61.336 62.100 -0.163 0.000 1.141 29 T CB 0.315 69.135 68.868 -0.079 0.000 0.905 29 T HN 0.305 nan 8.240 nan 0.000 0.535 30 K N 3.734 124.062 120.400 -0.120 0.000 2.227 30 K HA 0.174 4.378 4.320 -0.192 0.000 0.280 30 K C -0.050 176.513 176.600 -0.062 0.000 1.041 30 K CA -0.751 55.480 56.287 -0.093 0.000 0.905 30 K CB 0.432 32.881 32.500 -0.085 0.000 1.068 30 K HN 0.589 nan 8.250 nan 0.000 0.470 31 N N 4.450 123.119 118.700 -0.052 0.000 2.415 31 N HA 0.010 4.635 4.740 -0.192 0.000 0.248 31 N C -1.867 173.625 175.510 -0.030 0.000 1.271 31 N CA -1.292 51.736 53.050 -0.036 0.000 0.913 31 N CB 0.485 38.955 38.487 -0.029 0.000 1.129 31 N HN 0.437 nan 8.380 nan 0.000 0.444 32 P HA -0.177 nan 4.420 nan 0.000 0.217 32 P C 0.602 177.891 177.300 -0.018 0.000 1.148 32 P CA 1.384 64.472 63.100 -0.019 0.000 0.834 32 P CB 0.108 31.799 31.700 -0.014 0.000 0.783 33 D N -2.124 118.264 120.400 -0.018 0.000 2.328 33 D HA 0.065 4.589 4.640 -0.192 0.000 0.226 33 D C 1.452 177.741 176.300 -0.019 0.000 1.066 33 D CA 0.586 54.576 54.000 -0.016 0.000 0.861 33 D CB -0.703 40.088 40.800 -0.014 0.000 0.912 33 D HN 0.248 nan 8.370 nan 0.000 0.521 34 G N 0.349 109.134 108.800 -0.025 0.000 2.284 34 G HA2 -0.317 3.528 3.960 -0.192 0.000 0.247 34 G HA3 -0.317 3.528 3.960 -0.192 0.000 0.247 34 G C 0.655 175.535 174.900 -0.034 0.000 1.012 34 G CA 0.669 45.752 45.100 -0.028 0.000 0.618 34 G HN 0.796 nan 8.290 nan 0.000 0.521 35 T N -0.272 114.264 114.554 -0.031 0.000 2.766 35 T HA 0.644 4.879 4.350 -0.192 0.000 0.295 35 T C 0.559 175.231 174.700 -0.048 0.000 1.024 35 T CA -0.048 62.032 62.100 -0.034 0.000 1.018 35 T CB 1.106 69.959 68.868 -0.024 0.000 1.002 35 T HN 0.211 nan 8.240 nan 0.000 0.532 36 M N 2.441 122.010 119.600 -0.053 0.000 2.436 36 M HA 0.407 4.771 4.480 -0.192 0.000 0.331 36 M C -0.325 175.936 176.300 -0.064 0.000 1.135 36 M CA -0.969 54.284 55.300 -0.078 0.000 0.987 36 M CB 1.232 33.775 32.600 -0.095 0.000 1.687 36 M HN 0.783 nan 8.290 nan 0.000 0.445 37 N N 3.141 121.793 118.700 -0.080 0.000 2.706 37 N HA 0.247 4.872 4.740 -0.192 0.000 0.240 37 N C -0.211 175.265 175.510 -0.057 0.000 1.039 37 N CA -0.290 52.733 53.050 -0.045 0.000 0.888 37 N CB 0.508 38.979 38.487 -0.027 0.000 1.128 37 N HN 0.443 nan 8.380 nan 0.000 0.512 38 L N 2.291 123.502 121.223 -0.020 0.000 2.610 38 L HA 0.161 4.386 4.340 -0.192 0.000 0.232 38 L C 1.684 178.727 176.870 0.289 0.000 1.149 38 L CA 0.703 55.588 54.840 0.076 0.000 0.872 38 L CB -0.337 41.773 42.059 0.085 0.000 0.992 38 L HN 0.587 nan 8.230 nan 0.000 0.447 39 M N -1.465 118.254 119.600 0.199 0.000 2.595 39 M HA 0.117 4.481 4.480 -0.192 0.000 0.248 39 M C 0.364 176.874 176.300 0.350 0.000 1.119 39 M CA 0.368 55.827 55.300 0.265 0.000 1.079 39 M CB -0.930 31.753 32.600 0.138 0.000 1.472 39 M HN 0.175 nan 8.290 nan 0.000 0.501 40 N N -0.023 118.885 118.700 0.347 0.000 2.533 40 N HA 0.191 4.816 4.740 -0.192 0.000 0.289 40 N C -2.430 173.267 175.510 0.313 0.000 1.103 40 N CA -0.125 53.076 53.050 0.251 0.000 0.877 40 N CB 1.136 39.677 38.487 0.089 0.000 1.419 40 N HN -0.070 nan 8.380 nan 0.000 0.517 41 W N 1.688 122.974 121.300 -0.023 0.000 2.587 41 W HA 0.444 4.990 4.660 -0.191 0.000 0.324 41 W C 0.132 176.589 176.519 -0.104 0.000 1.040 41 W CA -0.614 56.692 57.345 -0.065 0.000 1.222 41 W CB 1.096 30.521 29.460 -0.059 0.000 1.381 41 W HN 0.240 nan 8.180 nan 0.000 0.483 42 E N 2.661 122.906 120.200 0.075 0.000 2.089 42 E HA 0.376 4.610 4.350 -0.192 0.000 0.284 42 E C -0.486 176.124 176.600 0.017 0.000 1.023 42 E CA -0.219 56.192 56.400 0.020 0.000 0.819 42 E CB 0.657 30.350 29.700 -0.012 0.000 1.076 42 E HN 0.254 nan 8.360 nan 0.000 0.396 43 C N 2.151 121.451 119.300 -0.000 0.000 2.505 43 C HA 0.913 5.258 4.460 -0.192 0.000 0.358 43 C C 0.115 175.110 174.990 0.010 0.000 1.226 43 C CA -0.626 58.388 59.018 -0.008 0.000 1.900 43 C CB 1.190 28.902 27.740 -0.046 0.000 2.306 43 C HN 0.811 nan 8.230 nan 0.000 0.512 44 A N 0.734 123.578 122.820 0.040 0.000 2.455 44 A HA 0.826 5.031 4.320 -0.192 0.000 0.300 44 A C -1.258 176.342 177.584 0.027 0.000 1.040 44 A CA -0.295 51.767 52.037 0.043 0.000 0.697 44 A CB 0.647 19.655 19.000 0.014 0.000 1.265 44 A HN 0.773 nan 8.150 nan 0.000 0.407 45 I N 3.837 124.436 120.570 0.047 0.000 2.339 45 I HA 0.376 4.431 4.170 -0.192 0.000 0.290 45 I C -2.206 173.835 176.117 -0.128 0.000 0.994 45 I CA -2.228 59.006 61.300 -0.110 0.000 1.191 45 I CB 2.440 40.543 38.000 0.172 0.000 1.343 45 I HN 0.419 nan 8.210 nan 0.000 0.458 46 P HA 0.137 nan 4.420 nan 0.000 0.280 46 P C 0.067 177.385 177.300 0.030 0.000 1.244 46 P CA -0.149 62.840 63.100 -0.185 0.000 0.784 46 P CB 0.958 32.533 31.700 -0.209 0.000 0.913 47 G N 3.132 112.085 108.800 0.255 0.000 2.414 47 G HA2 0.012 3.857 3.960 -0.192 0.000 0.236 47 G HA3 0.012 3.857 3.960 -0.192 0.000 0.236 47 G C -0.039 175.033 174.900 0.287 0.000 1.293 47 G CA -0.378 44.996 45.100 0.457 0.000 0.869 47 G HN 0.549 nan 8.290 nan 0.000 0.556 48 K N 1.149 121.710 120.400 0.268 0.000 2.448 48 K HA 0.071 4.276 4.320 -0.192 0.000 0.278 48 K C 0.231 176.964 176.600 0.222 0.000 1.009 48 K CA -0.260 56.157 56.287 0.217 0.000 0.995 48 K CB 0.287 32.888 32.500 0.169 0.000 0.917 48 K HN 0.193 nan 8.250 nan 0.000 0.481 49 K N 1.621 122.131 120.400 0.183 0.000 2.401 49 K HA 0.109 4.314 4.320 -0.192 0.000 0.278 49 K C 0.631 177.315 176.600 0.140 0.000 1.018 49 K CA 1.286 57.665 56.287 0.153 0.000 0.981 49 K CB 0.799 33.376 32.500 0.128 0.000 0.933 49 K HN 0.824 nan 8.250 nan 0.000 0.477 50 G N 1.423 110.300 108.800 0.129 0.000 2.132 50 G HA2 -0.257 3.588 3.960 -0.192 0.000 0.234 50 G HA3 -0.257 3.588 3.960 -0.192 0.000 0.234 50 G C 0.115 175.097 174.900 0.138 0.000 0.989 50 G CA 0.495 45.663 45.100 0.114 0.000 0.676 50 G HN 0.886 nan 8.290 nan 0.000 0.522 51 T N -3.814 110.849 114.554 0.181 0.000 2.901 51 T HA 0.744 4.979 4.350 -0.192 0.000 0.293 51 T C -1.789 173.048 174.700 0.229 0.000 1.084 51 T CA -0.923 61.320 62.100 0.239 0.000 1.008 51 T CB 2.742 71.814 68.868 0.340 0.000 1.170 51 T HN -0.141 nan 8.240 nan 0.000 0.509 52 P HA 0.070 nan 4.420 nan 0.000 0.228 52 P C 0.358 177.629 177.300 -0.048 0.000 1.151 52 P CA 0.680 63.799 63.100 0.031 0.000 0.770 52 P CB -0.174 31.491 31.700 -0.058 0.000 0.786 53 W N 0.342 121.735 121.300 0.155 0.000 2.770 53 W HA 0.121 4.651 4.660 -0.216 0.000 0.256 53 W C 0.969 177.626 176.519 0.229 0.000 1.291 53 W CA -0.094 57.385 57.345 0.224 0.000 1.396 53 W CB -0.560 29.025 29.460 0.208 0.000 1.114 53 W HN -0.015 nan 8.180 nan 0.000 0.637 54 E N 0.281 120.676 120.200 0.325 0.000 2.465 54 E HA 0.243 4.478 4.350 -0.192 0.000 0.260 54 E C 1.345 178.035 176.600 0.151 0.000 0.980 54 E CA 1.291 57.825 56.400 0.223 0.000 0.927 54 E CB 0.273 30.072 29.700 0.165 0.000 0.934 54 E HN 0.269 nan 8.360 nan 0.000 0.459 55 G N 2.749 111.614 108.800 0.109 0.000 2.279 55 G HA2 -0.231 3.614 3.960 -0.192 0.000 0.223 55 G HA3 -0.231 3.614 3.960 -0.192 0.000 0.223 55 G C 0.462 175.336 174.900 -0.044 0.000 1.015 55 G CA -0.194 44.930 45.100 0.039 0.000 0.621 55 G HN 0.884 nan 8.290 nan 0.000 0.506 56 G N -0.027 108.723 108.800 -0.083 0.000 2.432 56 G HA2 0.603 4.448 3.960 -0.192 0.000 0.257 56 G HA3 0.603 4.448 3.960 -0.192 0.000 0.257 56 G C -0.626 173.821 174.900 -0.755 0.000 1.238 56 G CA 0.088 44.871 45.100 -0.529 0.000 0.838 56 G HN 1.060 nan 8.290 nan 0.000 0.547 57 L N 2.507 123.274 121.223 -0.760 0.000 2.345 57 L HA 0.627 4.851 4.340 -0.192 0.000 0.274 57 L C -1.420 175.168 176.870 -0.470 0.000 0.999 57 L CA -1.048 53.507 54.840 -0.475 0.000 0.849 57 L CB 0.814 42.755 42.059 -0.198 0.000 1.220 57 L HN 0.360 nan 8.230 nan 0.000 0.422 58 F N 4.057 124.024 119.950 0.029 0.000 2.388 58 F HA 0.491 4.917 4.527 -0.170 0.000 0.358 58 F C 0.564 176.411 175.800 0.079 0.000 1.122 58 F CA -0.805 57.186 58.000 -0.016 0.000 1.056 58 F CB 0.969 39.973 39.000 0.008 0.000 1.155 58 F HN 0.237 nan 8.300 nan 0.000 0.461 59 K N 4.285 124.771 120.400 0.143 0.000 2.350 59 K HA 0.474 4.679 4.320 -0.192 0.000 0.279 59 K C -0.785 175.887 176.600 0.120 0.000 1.027 59 K CA -0.354 55.989 56.287 0.093 0.000 0.969 59 K CB 1.516 34.038 32.500 0.036 0.000 0.954 59 K HN 0.656 nan 8.250 nan 0.000 0.474 60 L N 2.183 123.389 121.223 -0.029 0.000 2.436 60 L HA 0.408 4.633 4.340 -0.192 0.000 0.268 60 L C -0.830 175.944 176.870 -0.161 0.000 0.974 60 L CA -0.787 53.917 54.840 -0.227 0.000 0.826 60 L CB 1.898 43.608 42.059 -0.580 0.000 1.291 60 L HN 0.569 nan 8.230 nan 0.000 0.406 61 R N 4.613 125.021 120.500 -0.154 0.000 2.404 61 R HA 0.573 4.797 4.340 -0.192 0.000 0.291 61 R C -1.128 175.053 176.300 -0.200 0.000 1.025 61 R CA -0.522 55.505 56.100 -0.121 0.000 0.991 61 R CB 1.287 31.540 30.300 -0.078 0.000 1.053 61 R HN 0.818 nan 8.270 nan 0.000 0.479 62 M N 6.181 125.668 119.600 -0.187 0.000 2.134 62 M HA 0.353 4.718 4.480 -0.192 0.000 0.310 62 M C -1.785 174.254 176.300 -0.435 0.000 0.966 62 M CA -0.592 54.475 55.300 -0.388 0.000 0.922 62 M CB 1.133 33.467 32.600 -0.443 0.000 1.537 62 M HN 0.477 nan 8.290 nan 0.000 0.424 63 L N 5.359 126.253 121.223 -0.548 0.000 2.322 63 L HA 0.614 4.839 4.340 -0.192 0.000 0.281 63 L C -1.311 175.176 176.870 -0.639 0.000 1.014 63 L CA -0.547 54.054 54.840 -0.399 0.000 0.815 63 L CB 1.457 43.385 42.059 -0.218 0.000 1.247 63 L HN 0.598 nan 8.230 nan 0.000 0.421 64 F N 1.861 121.682 119.950 -0.215 0.000 2.492 64 F HA 0.541 4.957 4.527 -0.186 0.000 0.327 64 F C 0.303 176.021 175.800 -0.138 0.000 1.079 64 F CA -0.642 57.195 58.000 -0.272 0.000 0.967 64 F CB 1.876 40.624 39.000 -0.421 0.000 1.169 64 F HN 0.343 nan 8.300 nan 0.000 0.472 65 K N 0.686 121.133 120.400 0.078 0.000 2.185 65 K HA 0.265 4.470 4.320 -0.192 0.000 0.240 65 K C -0.023 176.646 176.600 0.115 0.000 0.983 65 K CA -0.638 55.683 56.287 0.057 0.000 0.873 65 K CB 1.270 33.768 32.500 -0.003 0.000 1.118 65 K HN 0.531 nan 8.250 nan 0.000 0.441 66 D N 1.039 121.487 120.400 0.079 0.000 2.350 66 D HA -0.122 4.402 4.640 -0.192 0.000 0.216 66 D C 0.480 176.836 176.300 0.095 0.000 0.968 66 D CA 0.963 55.014 54.000 0.085 0.000 0.894 66 D CB 0.113 40.945 40.800 0.053 0.000 0.909 66 D HN 0.550 nan 8.370 nan 0.000 0.520 67 D N -1.152 119.304 120.400 0.093 0.000 2.340 67 D HA -0.117 4.408 4.640 -0.192 0.000 0.217 67 D C 0.445 176.818 176.300 0.121 0.000 1.081 67 D CA -0.602 53.447 54.000 0.082 0.000 0.842 67 D CB -1.005 39.825 40.800 0.050 0.000 0.934 67 D HN 0.142 nan 8.370 nan 0.000 0.511 68 Y N 2.743 123.072 120.300 0.048 0.000 2.712 68 Y HA 0.126 4.560 4.550 -0.193 0.000 0.333 68 Y C -1.485 174.470 175.900 0.091 0.000 1.225 68 Y CA -1.426 56.727 58.100 0.088 0.000 1.499 68 Y CB 0.976 39.510 38.460 0.123 0.000 1.288 68 Y HN -0.118 nan 8.280 nan 0.000 0.575 69 P HA 0.045 nan 4.420 nan 0.000 0.257 69 P C 0.577 177.973 177.300 0.160 0.000 1.281 69 P CA 0.565 63.326 63.100 -0.564 0.000 0.826 69 P CB 0.449 31.766 31.700 -0.638 0.000 1.237 70 S N -0.150 115.631 115.700 0.134 0.000 2.428 70 S HA -0.014 4.341 4.470 -0.192 0.000 0.230 70 S C 1.200 175.992 174.600 0.320 0.000 1.014 70 S CA 0.595 58.933 58.200 0.229 0.000 0.957 70 S CB -0.297 62.966 63.200 0.104 0.000 0.784 70 S HN 0.427 nan 8.310 nan 0.000 0.499 71 S N 1.884 117.663 115.700 0.131 0.000 2.608 71 S HA 0.572 4.927 4.470 -0.192 0.000 0.291 71 S C -2.981 171.198 174.600 -0.701 0.000 1.146 71 S CA -1.695 56.408 58.200 -0.160 0.000 1.043 71 S CB 1.593 64.745 63.200 -0.081 0.000 1.037 71 S HN -0.002 nan 8.310 nan 0.000 0.520 72 P HA 0.424 nan 4.420 nan 0.000 0.278 72 P C -2.666 174.169 177.300 -0.774 0.000 1.258 72 P CA -1.770 60.349 63.100 -1.634 0.000 0.811 72 P CB -0.452 30.588 31.700 -1.101 0.000 1.063 73 P HA 0.146 nan 4.420 nan 0.000 0.274 73 P C -0.454 176.515 177.300 -0.552 0.000 1.246 73 P CA -0.132 62.483 63.100 -0.808 0.000 0.795 73 P CB 0.663 31.656 31.700 -1.177 0.000 1.006 74 K N 0.936 121.044 120.400 -0.487 0.000 2.156 74 K HA 0.370 4.575 4.320 -0.192 0.000 0.271 74 K C -1.513 174.872 176.600 -0.359 0.000 0.995 74 K CA -0.504 55.581 56.287 -0.337 0.000 0.890 74 K CB 0.436 32.788 32.500 -0.246 0.000 1.073 74 K HN 0.441 nan 8.250 nan 0.000 0.454 75 C N 4.376 123.502 119.300 -0.290 0.000 2.322 75 C HA 0.423 4.768 4.460 -0.192 0.000 0.324 75 C C -0.595 174.230 174.990 -0.276 0.000 1.249 75 C CA -0.840 57.986 59.018 -0.320 0.000 1.453 75 C CB 0.277 27.817 27.740 -0.334 0.000 2.145 75 C HN 0.824 nan 8.230 nan 0.000 0.466 76 K N 3.382 123.619 120.400 -0.272 0.000 2.450 76 K HA 0.479 4.684 4.320 -0.192 0.000 0.257 76 K C -1.107 175.383 176.600 -0.183 0.000 0.953 76 K CA -0.405 55.784 56.287 -0.164 0.000 0.844 76 K CB 0.640 33.085 32.500 -0.092 0.000 1.103 76 K HN 0.524 nan 8.250 nan 0.000 0.429 77 F N 2.775 122.691 119.950 -0.056 0.000 2.578 77 F HA 0.059 4.463 4.527 -0.205 0.000 0.381 77 F C 0.542 176.317 175.800 -0.042 0.000 1.069 77 F CA 0.573 58.538 58.000 -0.058 0.000 1.231 77 F CB 0.642 39.598 39.000 -0.073 0.000 1.086 77 F HN 0.424 nan 8.300 nan 0.000 0.564 78 E N 5.448 125.738 120.200 0.149 0.000 2.325 78 E HA 0.254 4.489 4.350 -0.192 0.000 0.248 78 E C -2.340 174.291 176.600 0.050 0.000 0.912 78 E CA -1.929 54.519 56.400 0.080 0.000 0.782 78 E CB 1.394 31.120 29.700 0.042 0.000 1.264 78 E HN 0.287 nan 8.360 nan 0.000 0.417 79 P HA 0.263 nan 4.420 nan 0.000 0.277 79 P C -2.658 174.699 177.300 0.094 0.000 1.271 79 P CA -1.725 61.432 63.100 0.096 0.000 0.795 79 P CB -0.101 31.699 31.700 0.166 0.000 1.101 80 P HA 0.174 nan 4.420 nan 0.000 0.269 80 P C -0.380 176.963 177.300 0.071 0.000 1.209 80 P CA 0.358 63.529 63.100 0.119 0.000 0.776 80 P CB 0.344 32.118 31.700 0.123 0.000 0.876 81 L N 2.074 123.283 121.223 -0.023 0.000 2.331 81 L HA 0.436 4.661 4.340 -0.192 0.000 0.275 81 L C 0.414 177.339 176.870 0.092 0.000 1.022 81 L CA -1.056 53.750 54.840 -0.056 0.000 0.812 81 L CB 0.779 42.578 42.059 -0.432 0.000 1.257 81 L HN 0.304 nan 8.230 nan 0.000 0.435 82 F N 3.792 123.754 119.950 0.020 0.000 2.502 82 F HA 0.255 4.723 4.527 -0.098 0.000 0.371 82 F C -0.044 175.842 175.800 0.143 0.000 1.083 82 F CA 0.514 58.541 58.000 0.045 0.000 1.174 82 F CB -0.182 38.804 39.000 -0.023 0.000 1.096 82 F HN 0.378 nan 8.300 nan 0.000 0.545 83 H N 7.108 125.955 119.070 -0.372 0.000 3.041 83 H HA 0.139 4.556 4.556 -0.233 0.000 0.293 83 H C -2.623 172.561 175.328 -0.241 0.000 1.166 83 H CA -1.048 54.883 56.048 -0.196 0.000 1.529 83 H CB 2.078 31.794 29.762 -0.078 0.000 2.050 83 H HN 0.239 nan 8.280 nan 0.000 0.505 84 P HA -0.060 nan 4.420 nan 0.000 0.218 84 P C 0.096 177.317 177.300 -0.132 0.000 1.146 84 P CA 1.576 64.508 63.100 -0.280 0.000 0.813 84 P CB 0.234 31.730 31.700 -0.340 0.000 0.778 85 N N -1.841 116.897 118.700 0.064 0.000 2.234 85 N HA 0.142 4.766 4.740 -0.192 0.000 0.227 85 N C -0.914 174.554 175.510 -0.070 0.000 1.151 85 N CA -0.172 52.876 53.050 -0.004 0.000 0.865 85 N CB 0.681 39.213 38.487 0.075 0.000 1.066 85 N HN -0.105 nan 8.380 nan 0.000 0.515 86 V N 1.728 121.629 119.914 -0.021 0.000 2.384 86 V HA 0.274 4.279 4.120 -0.192 0.000 0.287 86 V C -0.349 175.703 176.094 -0.070 0.000 1.020 86 V CA -0.928 61.362 62.300 -0.017 0.000 0.850 86 V CB 0.165 32.030 31.823 0.069 0.000 0.987 86 V HN 0.129 nan 8.190 nan 0.000 0.436 87 Y N 5.982 126.310 120.300 0.047 0.000 2.511 87 Y HA 0.141 4.697 4.550 0.012 0.000 0.347 87 Y C -0.987 174.938 175.900 0.043 0.000 1.257 87 Y CA -1.191 56.927 58.100 0.029 0.000 1.469 87 Y CB 0.101 38.569 38.460 0.013 0.000 1.353 87 Y HN 0.470 nan 8.280 nan 0.000 0.617 88 P HA -0.216 nan 4.420 nan 0.000 0.219 88 P C 1.206 178.584 177.300 0.129 0.000 1.144 88 P CA 2.163 65.349 63.100 0.144 0.000 0.806 88 P CB -0.038 31.734 31.700 0.120 0.000 0.771 89 S N -2.244 113.540 115.700 0.140 0.000 2.481 89 S HA 0.109 4.464 4.470 -0.192 0.000 0.231 89 S C 1.878 176.541 174.600 0.104 0.000 0.996 89 S CA 0.919 59.176 58.200 0.095 0.000 0.942 89 S CB -1.210 62.022 63.200 0.053 0.000 0.768 89 S HN 0.310 nan 8.310 nan 0.000 0.520 90 G N 0.409 109.297 108.800 0.146 0.000 2.241 90 G HA2 -0.240 3.604 3.960 -0.192 0.000 0.244 90 G HA3 -0.240 3.604 3.960 -0.192 0.000 0.244 90 G C 0.229 175.225 174.900 0.161 0.000 0.998 90 G CA 0.145 45.347 45.100 0.170 0.000 0.621 90 G HN 0.630 nan 8.290 nan 0.000 0.519 91 T N 1.907 116.543 114.554 0.138 0.000 2.853 91 T HA 0.430 4.665 4.350 -0.192 0.000 0.298 91 T C 0.683 175.494 174.700 0.184 0.000 0.978 91 T CA 0.076 62.243 62.100 0.111 0.000 1.152 91 T CB 2.018 70.931 68.868 0.075 0.000 0.914 91 T HN 0.464 nan 8.240 nan 0.000 0.539 92 V N 3.623 123.579 119.914 0.070 0.000 2.488 92 V HA 0.098 4.103 4.120 -0.192 0.000 0.277 92 V C 0.808 176.935 176.094 0.055 0.000 1.046 92 V CA -0.775 61.552 62.300 0.045 0.000 0.986 92 V CB 0.878 32.673 31.823 -0.048 0.000 0.989 92 V HN 1.080 nan 8.190 nan 0.000 0.475 93 C N 8.304 127.614 119.300 0.016 0.000 2.322 93 C HA 0.722 5.067 4.460 -0.192 0.000 0.343 93 C C -0.459 174.528 174.990 -0.006 0.000 1.190 93 C CA -0.354 58.675 59.018 0.018 0.000 1.704 93 C CB -1.044 26.635 27.740 -0.100 0.000 2.293 93 C HN 0.767 nan 8.230 nan 0.000 0.523 94 L N 5.900 127.130 121.223 0.011 0.000 2.526 94 L HA 0.404 4.629 4.340 -0.192 0.000 0.263 94 L C 1.096 177.984 176.870 0.030 0.000 0.943 94 L CA 0.401 55.246 54.840 0.009 0.000 0.859 94 L CB 1.839 43.894 42.059 -0.005 0.000 1.313 94 L HN 0.747 nan 8.230 nan 0.000 0.406 95 S N 4.190 119.912 115.700 0.036 0.000 2.419 95 S HA -0.171 4.183 4.470 -0.192 0.000 0.233 95 S C 1.592 176.245 174.600 0.087 0.000 1.016 95 S CA 1.438 59.669 58.200 0.052 0.000 0.974 95 S CB -0.803 62.422 63.200 0.042 0.000 0.786 95 S HN 0.730 nan 8.310 nan 0.000 0.492 96 I N -1.552 119.077 120.570 0.098 0.000 3.334 96 I HA 0.228 4.283 4.170 -0.192 0.000 0.282 96 I C 1.180 177.466 176.117 0.282 0.000 1.313 96 I CA 0.717 62.124 61.300 0.178 0.000 1.396 96 I CB -0.417 37.673 38.000 0.150 0.000 1.054 96 I HN 0.191 nan 8.210 nan 0.000 0.495 97 L N 1.635 122.937 121.223 0.132 0.000 2.741 97 L HA 0.395 4.620 4.340 -0.192 0.000 0.237 97 L C -0.234 176.627 176.870 -0.016 0.000 1.178 97 L CA 0.115 54.965 54.840 0.016 0.000 0.973 97 L CB -0.249 41.779 42.059 -0.052 0.000 1.255 97 L HN 0.301 nan 8.230 nan 0.000 0.498 98 E N -0.111 120.140 120.200 0.085 0.000 2.241 98 E HA 0.172 4.406 4.350 -0.192 0.000 0.263 98 E C -0.125 176.575 176.600 0.166 0.000 0.882 98 E CA -0.374 56.068 56.400 0.070 0.000 0.769 98 E CB 1.931 31.662 29.700 0.051 0.000 1.185 98 E HN 0.080 nan 8.360 nan 0.000 0.415 99 E N 1.519 121.801 120.200 0.137 0.000 2.130 99 E HA -0.216 4.018 4.350 -0.192 0.000 0.196 99 E C 0.438 177.118 176.600 0.134 0.000 0.998 99 E CA 1.314 57.836 56.400 0.204 0.000 0.806 99 E CB 0.153 29.929 29.700 0.126 0.000 0.738 99 E HN 0.420 nan 8.360 nan 0.000 0.459 100 D N -0.472 119.978 120.400 0.083 0.000 2.349 100 D HA 0.029 4.553 4.640 -0.192 0.000 0.215 100 D C 1.069 177.401 176.300 0.054 0.000 1.016 100 D CA 0.643 54.677 54.000 0.057 0.000 0.870 100 D CB 0.295 41.116 40.800 0.036 0.000 0.917 100 D HN 0.111 nan 8.370 nan 0.000 0.524 101 K N -0.251 120.191 120.400 0.070 0.000 3.956 101 K HA 0.162 4.367 4.320 -0.192 0.000 0.194 101 K C 0.332 176.973 176.600 0.068 0.000 1.153 101 K CA -0.207 56.117 56.287 0.060 0.000 1.676 101 K CB 0.508 33.042 32.500 0.057 0.000 2.322 101 K HN -0.210 nan 8.250 nan 0.000 0.493 102 D N -0.294 120.159 120.400 0.089 0.000 2.469 102 D HA 0.003 4.528 4.640 -0.192 0.000 0.215 102 D C -0.599 175.754 176.300 0.088 0.000 1.154 102 D CA -0.171 53.867 54.000 0.062 0.000 0.832 102 D CB 0.338 41.164 40.800 0.043 0.000 1.008 102 D HN 0.306 nan 8.370 nan 0.000 0.506 103 W N 2.684 123.981 121.300 -0.004 0.000 2.253 103 W HA 0.198 4.741 4.660 -0.195 0.000 0.322 103 W C -0.487 176.029 176.519 -0.005 0.000 1.342 103 W CA 0.281 57.625 57.345 -0.001 0.000 1.218 103 W CB 0.695 30.157 29.460 0.004 0.000 1.205 103 W HN -0.288 nan 8.180 nan 0.000 0.551 104 R N 5.571 125.440 120.500 -1.051 0.000 2.771 104 R HA 0.257 4.482 4.340 -0.192 0.000 0.274 104 R C -1.653 173.879 176.300 -1.281 0.000 0.987 104 R CA -2.146 53.406 56.100 -0.913 0.000 0.908 104 R CB 1.217 31.257 30.300 -0.433 0.000 1.213 104 R HN 0.200 nan 8.270 nan 0.000 0.468 105 P HA -0.198 nan 4.420 nan 0.000 0.218 105 P C 0.732 177.797 177.300 -0.392 0.000 1.147 105 P CA 1.691 64.564 63.100 -0.378 0.000 0.827 105 P CB 0.270 31.863 31.700 -0.178 0.000 0.778 106 A N -1.509 121.075 122.820 -0.392 0.000 2.206 106 A HA 0.011 4.216 4.320 -0.192 0.000 0.211 106 A C 1.081 178.509 177.584 -0.261 0.000 1.158 106 A CA 0.168 52.049 52.037 -0.259 0.000 0.761 106 A CB -0.933 17.948 19.000 -0.198 0.000 0.801 106 A HN 0.141 nan 8.150 nan 0.000 0.473 107 I N 2.110 122.409 120.570 -0.453 0.000 2.471 107 I HA 0.118 4.172 4.170 -0.192 0.000 0.286 107 I C 0.968 177.058 176.117 -0.045 0.000 1.079 107 I CA -0.167 60.953 61.300 -0.301 0.000 1.398 107 I CB 1.094 38.823 38.000 -0.451 0.000 1.403 107 I HN 0.293 nan 8.210 nan 0.000 0.530 108 T N 2.941 117.518 114.554 0.039 0.000 2.912 108 T HA 0.440 4.674 4.350 -0.192 0.000 0.280 108 T C 1.278 176.059 174.700 0.136 0.000 0.989 108 T CA -0.726 61.444 62.100 0.116 0.000 0.995 108 T CB 1.540 70.463 68.868 0.091 0.000 1.077 108 T HN 0.426 nan 8.240 nan 0.000 0.531 109 I N 0.703 121.331 120.570 0.096 0.000 2.264 109 I HA -0.184 3.871 4.170 -0.192 0.000 0.248 109 I C 2.642 178.805 176.117 0.077 0.000 1.111 109 I CA 1.425 62.716 61.300 -0.014 0.000 1.382 109 I CB -0.357 37.472 38.000 -0.284 0.000 1.060 109 I HN 0.758 nan 8.210 nan 0.000 0.418 110 K N 0.510 121.044 120.400 0.223 0.000 2.032 110 K HA -0.237 3.967 4.320 -0.192 0.000 0.209 110 K C 2.126 178.760 176.600 0.057 0.000 1.048 110 K CA 1.500 57.932 56.287 0.240 0.000 0.927 110 K CB -0.240 32.370 32.500 0.182 0.000 0.712 110 K HN 0.412 nan 8.250 nan 0.000 0.441 111 Q N 0.537 120.369 119.800 0.053 0.000 2.172 111 Q HA -0.037 4.188 4.340 -0.192 0.000 0.200 111 Q C 2.158 178.181 176.000 0.038 0.000 0.964 111 Q CA 0.923 56.741 55.803 0.024 0.000 0.855 111 Q CB -0.060 28.688 28.738 0.018 0.000 0.918 111 Q HN 0.312 nan 8.270 nan 0.000 0.444 112 I N 0.505 121.114 120.570 0.065 0.000 2.163 112 I HA -0.320 3.735 4.170 -0.192 0.000 0.243 112 I C 2.089 178.224 176.117 0.031 0.000 1.085 112 I CA 1.287 62.621 61.300 0.056 0.000 1.347 112 I CB -0.248 37.781 38.000 0.048 0.000 1.044 112 I HN 0.210 nan 8.210 nan 0.000 0.408 113 L N -0.135 121.116 121.223 0.045 0.000 2.072 113 L HA -0.169 4.056 4.340 -0.192 0.000 0.205 113 L C 2.537 179.536 176.870 0.214 0.000 1.079 113 L CA 1.074 56.001 54.840 0.145 0.000 0.752 113 L CB -0.435 41.776 42.059 0.252 0.000 0.906 113 L HN 0.250 nan 8.230 nan 0.000 0.436 114 L N -0.311 120.919 121.223 0.012 0.000 2.046 114 L HA -0.157 4.068 4.340 -0.192 0.000 0.208 114 L C 2.663 179.575 176.870 0.071 0.000 1.077 114 L CA 1.461 56.312 54.840 0.018 0.000 0.747 114 L CB -1.036 40.969 42.059 -0.090 0.000 0.896 114 L HN 0.312 nan 8.230 nan 0.000 0.432 115 G N 0.231 109.056 108.800 0.042 0.000 2.446 115 G HA2 -0.254 3.591 3.960 -0.192 0.000 0.217 115 G HA3 -0.254 3.591 3.960 -0.192 0.000 0.217 115 G C 1.548 176.458 174.900 0.017 0.000 1.168 115 G CA 0.970 46.087 45.100 0.029 0.000 0.771 115 G HN 0.329 nan 8.290 nan 0.000 0.551 116 I N 0.313 120.897 120.570 0.024 0.000 2.252 116 I HA -0.168 3.887 4.170 -0.192 0.000 0.245 116 I C 2.828 178.941 176.117 -0.007 0.000 1.102 116 I CA 1.355 62.652 61.300 -0.005 0.000 1.385 116 I CB -0.282 37.707 38.000 -0.019 0.000 1.064 116 I HN 0.269 nan 8.210 nan 0.000 0.414 117 Q N 1.167 121.027 119.800 0.101 0.000 2.096 117 Q HA -0.307 3.917 4.340 -0.192 0.000 0.204 117 Q C 2.093 178.059 176.000 -0.056 0.000 0.982 117 Q CA 2.081 57.927 55.803 0.072 0.000 0.850 117 Q CB -0.019 28.903 28.738 0.306 0.000 0.901 117 Q HN 0.359 nan 8.270 nan 0.000 0.422 118 E N 0.459 120.657 120.200 -0.004 0.000 2.077 118 E HA -0.187 4.048 4.350 -0.192 0.000 0.193 118 E C 1.895 178.444 176.600 -0.086 0.000 0.989 118 E CA 1.052 57.436 56.400 -0.026 0.000 0.800 118 E CB -0.450 29.258 29.700 0.013 0.000 0.746 118 E HN 0.403 nan 8.360 nan 0.000 0.452 119 L N 0.230 121.391 121.223 -0.105 0.000 2.043 119 L HA -0.175 4.050 4.340 -0.192 0.000 0.212 119 L C 2.166 178.890 176.870 -0.244 0.000 1.075 119 L CA 1.643 56.405 54.840 -0.129 0.000 0.752 119 L CB -0.490 41.488 42.059 -0.134 0.000 0.891 119 L HN 0.257 nan 8.230 nan 0.000 0.432 120 L N -0.532 120.361 121.223 -0.549 0.000 1.990 120 L HA -0.301 3.924 4.340 -0.192 0.000 0.213 120 L C 2.414 178.795 176.870 -0.815 0.000 1.072 120 L CA 2.056 56.244 54.840 -1.086 0.000 0.755 120 L CB -0.885 40.221 42.059 -1.588 0.000 0.889 120 L HN 0.441 nan 8.230 nan 0.000 0.432 121 N N -0.470 117.871 118.700 -0.598 0.000 2.142 121 N HA -0.127 4.497 4.740 -0.192 0.000 0.186 121 N C 0.290 175.857 175.510 0.096 0.000 1.023 121 N CA 1.007 53.965 53.050 -0.153 0.000 0.852 121 N CB 0.322 38.782 38.487 -0.045 0.000 0.998 121 N HN 0.169 nan 8.380 nan 0.000 0.424 122 E N 0.669 120.890 120.200 0.034 0.000 2.346 122 E HA 0.307 4.542 4.350 -0.192 0.000 0.239 122 E C -2.528 174.071 176.600 -0.003 0.000 0.943 122 E CA -1.974 54.458 56.400 0.053 0.000 0.751 122 E CB 1.549 31.284 29.700 0.059 0.000 1.241 122 E HN 0.265 nan 8.360 nan 0.000 0.423 123 P HA 0.007 nan 4.420 nan 0.000 0.268 123 P C -0.332 176.899 177.300 -0.115 0.000 1.208 123 P CA -0.093 62.862 63.100 -0.242 0.000 0.777 123 P CB 0.573 31.744 31.700 -0.882 0.000 0.875 124 N N 2.398 121.072 118.700 -0.044 0.000 2.558 124 N HA 0.097 4.721 4.740 -0.192 0.000 0.233 124 N C 0.975 176.518 175.510 0.056 0.000 1.038 124 N CA -0.331 52.725 53.050 0.011 0.000 0.934 124 N CB -0.002 38.495 38.487 0.016 0.000 1.175 124 N HN 0.354 nan 8.380 nan 0.000 0.512 125 I N 0.297 120.930 120.570 0.105 0.000 3.102 125 I HA -0.265 3.790 4.170 -0.192 0.000 0.278 125 I C 1.851 178.113 176.117 0.241 0.000 1.316 125 I CA 1.095 62.546 61.300 0.251 0.000 1.425 125 I CB -0.512 37.586 38.000 0.164 0.000 1.073 125 I HN 0.419 nan 8.210 nan 0.000 0.503 126 Q N 0.622 120.487 119.800 0.108 0.000 2.119 126 Q HA -0.046 4.179 4.340 -0.192 0.000 0.201 126 Q C -0.045 175.948 176.000 -0.011 0.000 0.972 126 Q CA 1.288 57.121 55.803 0.050 0.000 0.847 126 Q CB -0.366 28.389 28.738 0.029 0.000 0.903 126 Q HN 0.489 nan 8.270 nan 0.000 0.433 127 D N 2.601 122.983 120.400 -0.029 0.000 2.485 127 D HA 0.223 4.748 4.640 -0.192 0.000 0.256 127 D C -2.517 173.643 176.300 -0.234 0.000 1.141 127 D CA -1.868 52.068 54.000 -0.107 0.000 0.942 127 D CB 1.326 42.081 40.800 -0.075 0.000 1.003 127 D HN 0.172 nan 8.370 nan 0.000 0.507 128 P HA 0.172 nan 4.420 nan 0.000 0.273 128 P C 0.452 177.538 177.300 -0.357 0.000 1.428 128 P CA -0.213 62.504 63.100 -0.638 0.000 0.995 128 P CB 1.128 32.130 31.700 -1.164 0.000 1.286 129 A N 3.476 126.068 122.820 -0.380 0.000 1.975 129 A HA -0.064 4.141 4.320 -0.192 0.000 0.215 129 A C 1.113 178.522 177.584 -0.291 0.000 1.170 129 A CA 1.025 52.687 52.037 -0.626 0.000 0.656 129 A CB -0.222 18.061 19.000 -1.194 0.000 0.821 129 A HN 0.513 nan 8.150 nan 0.000 0.449 130 Q N -1.104 118.588 119.800 -0.181 0.000 2.337 130 Q HA 0.576 4.800 4.340 -0.192 0.000 0.264 130 Q C 0.425 176.417 176.000 -0.014 0.000 1.007 130 Q CA 0.056 55.823 55.803 -0.060 0.000 0.727 130 Q CB 1.680 30.377 28.738 -0.068 0.000 1.256 130 Q HN 0.307 nan 8.270 nan 0.000 0.467 131 A N 3.248 126.078 122.820 0.017 0.000 1.969 131 A HA -0.165 4.040 4.320 -0.192 0.000 0.218 131 A C 1.642 179.305 177.584 0.133 0.000 1.169 131 A CA 1.459 53.532 52.037 0.061 0.000 0.635 131 A CB -0.058 18.966 19.000 0.040 0.000 0.810 131 A HN 0.845 nan 8.150 nan 0.000 0.445 132 E N -0.203 120.067 120.200 0.117 0.000 2.076 132 E HA -0.033 4.202 4.350 -0.192 0.000 0.190 132 E C 2.243 178.951 176.600 0.181 0.000 0.979 132 E CA 0.755 57.252 56.400 0.161 0.000 0.807 132 E CB -0.179 29.629 29.700 0.180 0.000 0.761 132 E HN 0.502 nan 8.360 nan 0.000 0.454 133 A N 0.692 123.527 122.820 0.025 0.000 1.883 133 A HA -0.238 3.966 4.320 -0.192 0.000 0.217 133 A C 2.061 179.615 177.584 -0.051 0.000 1.186 133 A CA 1.665 53.489 52.037 -0.355 0.000 0.624 133 A CB -1.039 17.456 19.000 -0.841 0.000 0.822 133 A HN 0.546 nan 8.150 nan 0.000 0.444 134 Y N 1.122 121.351 120.300 -0.119 0.000 2.145 134 Y HA -0.207 4.194 4.550 -0.248 0.000 0.286 134 Y C 2.729 178.647 175.900 0.030 0.000 1.145 134 Y CA 2.484 60.545 58.100 -0.067 0.000 1.148 134 Y CB -0.609 37.803 38.460 -0.080 0.000 0.981 134 Y HN 0.320 nan 8.280 nan 0.000 0.507 135 T N 1.023 115.668 114.554 0.151 0.000 2.746 135 T HA -0.165 4.070 4.350 -0.192 0.000 0.267 135 T C 1.953 176.672 174.700 0.031 0.000 1.039 135 T CA 1.911 64.059 62.100 0.081 0.000 1.142 135 T CB -0.400 68.549 68.868 0.135 0.000 0.866 135 T HN 0.338 nan 8.240 nan 0.000 0.444 136 I N -0.158 120.487 120.570 0.124 0.000 2.202 136 I HA -0.143 3.912 4.170 -0.192 0.000 0.242 136 I C 2.251 178.439 176.117 0.119 0.000 1.091 136 I CA 1.240 62.649 61.300 0.182 0.000 1.368 136 I CB -0.454 37.762 38.000 0.361 0.000 1.058 136 I HN 0.155 nan 8.210 nan 0.000 0.410 137 Y N 1.388 121.619 120.300 -0.115 0.000 2.096 137 Y HA -0.403 4.054 4.550 -0.156 0.000 0.278 137 Y C 2.651 178.320 175.900 -0.385 0.000 1.192 137 Y CA 1.769 59.543 58.100 -0.544 0.000 1.143 137 Y CB -0.607 37.353 38.460 -0.834 0.000 0.963 137 Y HN 0.233 nan 8.280 nan 0.000 0.505 138 C N -0.474 118.589 119.300 -0.395 0.000 2.500 138 C HA -0.103 4.242 4.460 -0.192 0.000 0.279 138 C C 2.398 177.235 174.990 -0.255 0.000 1.288 138 C CA 1.249 60.026 59.018 -0.401 0.000 1.710 138 C CB -0.955 26.572 27.740 -0.356 0.000 2.052 138 C HN 0.619 nan 8.230 nan 0.000 0.488 139 Q N -0.250 119.460 119.800 -0.150 0.000 2.378 139 Q HA 0.138 4.363 4.340 -0.192 0.000 0.216 139 Q C 0.217 176.185 176.000 -0.053 0.000 0.892 139 Q CA 0.435 56.188 55.803 -0.083 0.000 0.931 139 Q CB 0.206 28.922 28.738 -0.036 0.000 1.086 139 Q HN 0.427 nan 8.270 nan 0.000 0.528 140 N N 0.513 119.191 118.700 -0.035 0.000 2.725 140 N HA 0.126 4.751 4.740 -0.192 0.000 0.248 140 N C -0.140 175.393 175.510 0.039 0.000 1.402 140 N CA -0.027 53.026 53.050 0.005 0.000 0.766 140 N CB 0.791 39.302 38.487 0.040 0.000 1.223 140 N HN -0.085 nan 8.380 nan 0.000 0.515 141 R N 0.785 121.270 120.500 -0.025 0.000 2.120 141 R HA 0.061 4.285 4.340 -0.192 0.000 0.234 141 R C 1.169 177.536 176.300 0.111 0.000 1.123 141 R CA 1.401 57.504 56.100 0.006 0.000 0.975 141 R CB -0.466 29.775 30.300 -0.099 0.000 0.866 141 R HN 0.300 nan 8.270 nan 0.000 0.446 142 V N 0.432 120.381 119.914 0.058 0.000 2.261 142 V HA -0.207 3.798 4.120 -0.192 0.000 0.246 142 V C 2.205 178.333 176.094 0.057 0.000 1.047 142 V CA 2.227 64.556 62.300 0.048 0.000 1.015 142 V CB -0.539 31.295 31.823 0.019 0.000 0.642 142 V HN 0.373 nan 8.190 nan 0.000 0.446 143 E N -0.649 119.588 120.200 0.062 0.000 2.110 143 E HA -0.251 3.984 4.350 -0.192 0.000 0.193 143 E C 1.981 178.622 176.600 0.068 0.000 0.988 143 E CA 1.567 57.992 56.400 0.042 0.000 0.804 143 E CB -0.508 29.220 29.700 0.046 0.000 0.745 143 E HN 0.663 nan 8.360 nan 0.000 0.458 144 Y N 1.478 121.823 120.300 0.076 0.000 2.070 144 Y HA -0.219 4.198 4.550 -0.221 0.000 0.280 144 Y C 1.990 177.955 175.900 0.108 0.000 1.148 144 Y CA 2.449 60.660 58.100 0.185 0.000 1.125 144 Y CB -0.154 38.444 38.460 0.230 0.000 0.975 144 Y HN 0.097 nan 8.280 nan 0.000 0.492 145 E N 0.153 120.458 120.200 0.175 0.000 2.085 145 E HA -0.286 3.949 4.350 -0.192 0.000 0.194 145 E C 2.204 178.742 176.600 -0.104 0.000 0.994 145 E CA 1.504 57.926 56.400 0.037 0.000 0.801 145 E CB -0.260 29.500 29.700 0.099 0.000 0.743 145 E HN 0.460 nan 8.360 nan 0.000 0.453 146 K N 1.222 121.571 120.400 -0.086 0.000 2.032 146 K HA -0.179 4.026 4.320 -0.192 0.000 0.209 146 K C 2.186 178.658 176.600 -0.214 0.000 1.048 146 K CA 1.375 57.587 56.287 -0.125 0.000 0.927 146 K CB 0.032 32.475 32.500 -0.095 0.000 0.712 146 K HN -0.050 nan 8.250 nan 0.000 0.441 147 R N -0.092 120.224 120.500 -0.307 0.000 2.115 147 R HA -0.054 4.171 4.340 -0.192 0.000 0.230 147 R C 2.230 178.252 176.300 -0.463 0.000 1.111 147 R CA 1.000 56.817 56.100 -0.471 0.000 0.976 147 R CB -0.070 29.714 30.300 -0.859 0.000 0.870 147 R HN 0.076 nan 8.270 nan 0.000 0.445 148 V N 0.837 120.460 119.914 -0.485 0.000 2.358 148 V HA -0.206 3.799 4.120 -0.192 0.000 0.246 148 V C 2.225 178.032 176.094 -0.478 0.000 1.047 148 V CA 1.648 63.566 62.300 -0.638 0.000 1.035 148 V CB -0.361 30.963 31.823 -0.832 0.000 0.658 148 V HN 0.287 nan 8.190 nan 0.000 0.452 149 R N -0.010 120.303 120.500 -0.313 0.000 2.115 149 R HA -0.011 4.214 4.340 -0.192 0.000 0.226 149 R C 2.374 178.585 176.300 -0.149 0.000 1.100 149 R CA 1.256 57.241 56.100 -0.191 0.000 0.980 149 R CB -0.463 29.761 30.300 -0.128 0.000 0.875 149 R HN 0.517 nan 8.270 nan 0.000 0.445 150 A N 1.074 123.790 122.820 -0.173 0.000 1.969 150 A HA -0.212 3.992 4.320 -0.192 0.000 0.218 150 A C 2.082 179.583 177.584 -0.138 0.000 1.169 150 A CA 1.214 53.159 52.037 -0.152 0.000 0.635 150 A CB -0.340 18.557 19.000 -0.171 0.000 0.810 150 A HN 0.365 nan 8.150 nan 0.000 0.445 151 Q N -0.535 119.188 119.800 -0.128 0.000 2.137 151 Q HA 0.011 4.236 4.340 -0.192 0.000 0.198 151 Q C 2.109 178.233 176.000 0.207 0.000 0.960 151 Q CA 1.246 57.057 55.803 0.013 0.000 0.847 151 Q CB -0.342 28.413 28.738 0.028 0.000 0.915 151 Q HN 0.532 nan 8.270 nan 0.000 0.448 152 A N 1.698 124.601 122.820 0.139 0.000 1.908 152 A HA -0.239 3.965 4.320 -0.192 0.000 0.218 152 A C 2.073 179.688 177.584 0.052 0.000 1.181 152 A CA 1.790 53.964 52.037 0.229 0.000 0.627 152 A CB -0.637 18.442 19.000 0.131 0.000 0.818 152 A HN 0.447 nan 8.150 nan 0.000 0.445 153 K N -0.087 120.299 120.400 -0.024 0.000 2.026 153 K HA -0.198 4.007 4.320 -0.192 0.000 0.208 153 K C 2.163 178.684 176.600 -0.132 0.000 1.048 153 K CA 1.821 58.065 56.287 -0.071 0.000 0.929 153 K CB -0.227 32.225 32.500 -0.081 0.000 0.713 153 K HN 0.418 nan 8.250 nan 0.000 0.439 154 K N -0.512 119.755 120.400 -0.223 0.000 2.152 154 K HA -0.144 4.061 4.320 -0.192 0.000 0.206 154 K C 0.772 177.021 176.600 -0.585 0.000 1.048 154 K CA 1.401 57.413 56.287 -0.458 0.000 0.933 154 K CB -0.003 32.086 32.500 -0.685 0.000 0.721 154 K HN 0.134 nan 8.250 nan 0.000 0.447 155 F N 0.257 120.178 119.950 -0.048 0.000 2.647 155 F HA 0.344 4.755 4.527 -0.193 0.000 0.300 155 F C 0.310 175.981 175.800 -0.215 0.000 1.106 155 F CA -0.706 57.218 58.000 -0.126 0.000 1.313 155 F CB 0.220 39.130 39.000 -0.148 0.000 1.007 155 F HN -0.105 nan 8.300 nan 0.000 0.536 156 A N 1.488 124.280 122.820 -0.048 0.000 2.454 156 A HA 0.425 4.630 4.320 -0.192 0.000 0.260 156 A C -2.132 175.432 177.584 -0.033 0.000 1.106 156 A CA -1.223 50.779 52.037 -0.057 0.000 0.780 156 A CB -0.489 18.484 19.000 -0.045 0.000 1.044 156 A HN -0.017 nan 8.150 nan 0.000 0.498 157 P HA 0.154 nan 4.420 nan 0.000 0.264 157 P C -0.205 177.090 177.300 -0.009 0.000 1.183 157 P CA 0.562 63.656 63.100 -0.011 0.000 0.763 157 P CB 0.679 32.374 31.700 -0.009 0.000 0.807 158 S N 0.000 115.697 115.700 -0.006 0.000 2.498 158 S HA 0.000 4.355 4.470 -0.192 0.000 0.327 158 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 158 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517