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 1tie_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLLDGNGEVV QNGGTYYLLP QVWAQGGGVQ LAKTGEETcP LTVVQSPNEL DATA SEQUENCE SDGKPIRIES RLRSAFIPDD DKVRIGFAYA PKcAPSPWWT VVEXXXXGLS DATA SEQUENCE VKLSEDESTQ FDYPFKFEQV SDQLHSYKLL YcEGKHEKcA SIGINRDQKG DATA SEQUENCE YRRLVVTEDY PLTVVLKKDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.086 176.094 -0.014 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 1 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 2 L N 2.498 123.687 121.223 -0.057 0.000 2.559 2 L HA 0.424 4.764 4.340 0.001 0.000 0.274 2 L C -0.312 176.477 176.870 -0.136 0.000 1.205 2 L CA 0.983 55.715 54.840 -0.179 0.000 0.907 2 L CB -0.370 41.468 42.059 -0.368 0.000 1.153 2 L HN 0.638 nan 8.230 nan 0.000 0.490 3 L N 3.675 124.882 121.223 -0.028 0.000 2.333 3 L HA 0.508 4.848 4.340 0.001 0.000 0.269 3 L C -0.345 176.488 176.870 -0.061 0.000 1.010 3 L CA -1.230 53.569 54.840 -0.068 0.000 0.818 3 L CB 1.765 43.768 42.059 -0.093 0.000 1.306 3 L HN 0.621 nan 8.230 nan 0.000 0.430 4 D N 0.644 120.971 120.400 -0.121 0.000 2.423 4 D HA 0.116 4.756 4.640 0.001 0.000 0.255 4 D C 1.208 177.499 176.300 -0.014 0.000 1.174 4 D CA -0.166 53.803 54.000 -0.051 0.000 1.008 4 D CB 1.070 41.889 40.800 0.031 0.000 1.101 4 D HN 0.568 nan 8.370 nan 0.000 0.516 5 G N -0.273 108.574 108.800 0.078 0.000 2.475 5 G HA2 -0.327 3.633 3.960 0.001 0.000 0.220 5 G HA3 -0.327 3.633 3.960 0.001 0.000 0.220 5 G C 1.126 176.095 174.900 0.116 0.000 1.125 5 G CA 0.640 45.816 45.100 0.125 0.000 0.755 5 G HN 0.670 nan 8.290 nan 0.000 0.565 6 N N 0.067 118.777 118.700 0.018 0.000 2.383 6 N HA 0.306 5.047 4.740 0.001 0.000 0.192 6 N C 1.476 176.914 175.510 -0.119 0.000 1.141 6 N CA 0.492 53.541 53.050 -0.003 0.000 0.851 6 N CB 0.237 38.725 38.487 0.002 0.000 0.976 6 N HN 0.363 nan 8.380 nan 0.000 0.465 7 G N 0.579 109.102 108.800 -0.463 0.000 2.148 7 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 7 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 7 G C -0.200 174.516 174.900 -0.306 0.000 0.981 7 G CA -0.019 44.631 45.100 -0.750 0.000 0.670 7 G HN 0.399 nan 8.290 nan 0.000 0.528 8 E N -0.544 119.549 120.200 -0.179 0.000 2.283 8 E HA 0.520 4.870 4.350 0.001 0.000 0.267 8 E C 0.602 177.159 176.600 -0.072 0.000 1.045 8 E CA -0.880 55.472 56.400 -0.081 0.000 0.884 8 E CB 1.766 31.451 29.700 -0.024 0.000 1.106 8 E HN 0.092 nan 8.360 nan 0.000 0.408 9 V N 2.124 122.020 119.914 -0.030 0.000 2.655 9 V HA -0.027 4.093 4.120 0.001 0.000 0.300 9 V C 0.195 176.278 176.094 -0.019 0.000 1.044 9 V CA -0.166 62.126 62.300 -0.015 0.000 1.095 9 V CB 0.863 32.714 31.823 0.046 0.000 0.952 9 V HN 0.385 nan 8.190 nan 0.000 0.485 10 V N 5.228 125.077 119.914 -0.109 0.000 2.508 10 V HA 0.098 4.218 4.120 0.001 0.000 0.281 10 V C 0.541 176.600 176.094 -0.059 0.000 1.041 10 V CA -0.092 62.067 62.300 -0.236 0.000 1.016 10 V CB 1.272 32.785 31.823 -0.517 0.000 0.984 10 V HN 0.894 nan 8.190 nan 0.000 0.478 11 Q N 4.451 124.308 119.800 0.095 0.000 2.293 11 Q HA 0.062 4.402 4.340 0.001 0.000 0.263 11 Q C 0.047 176.084 176.000 0.060 0.000 1.002 11 Q CA -0.282 55.580 55.803 0.098 0.000 0.910 11 Q CB 0.491 29.318 28.738 0.149 0.000 1.185 11 Q HN 0.740 nan 8.270 nan 0.000 0.401 12 N N 2.235 120.933 118.700 -0.004 0.000 2.440 12 N HA 0.019 4.760 4.740 0.001 0.000 0.265 12 N C 0.752 176.280 175.510 0.029 0.000 1.239 12 N CA 1.621 54.665 53.050 -0.009 0.000 0.909 12 N CB 0.244 38.694 38.487 -0.062 0.000 1.066 12 N HN 0.860 nan 8.380 nan 0.000 0.474 13 G N 1.682 110.522 108.800 0.067 0.000 2.199 13 G HA2 -0.203 3.757 3.960 0.001 0.000 0.254 13 G HA3 -0.203 3.757 3.960 0.001 0.000 0.254 13 G C 0.556 175.512 174.900 0.093 0.000 0.982 13 G CA 0.259 45.414 45.100 0.092 0.000 0.632 13 G HN 0.917 nan 8.290 nan 0.000 0.529 14 G N 0.041 108.922 108.800 0.136 0.000 2.636 14 G HA2 0.581 4.541 3.960 0.001 0.000 0.246 14 G HA3 0.581 4.541 3.960 0.001 0.000 0.246 14 G C 0.477 175.423 174.900 0.076 0.000 1.216 14 G CA 0.921 46.094 45.100 0.122 0.000 0.854 14 G HN 1.372 nan 8.290 nan 0.000 0.572 15 T N -1.475 112.957 114.554 -0.202 0.000 2.795 15 T HA 0.636 4.986 4.350 0.001 0.000 0.282 15 T C -0.864 173.451 174.700 -0.641 0.000 0.980 15 T CA -0.474 61.468 62.100 -0.263 0.000 1.012 15 T CB 1.077 69.791 68.868 -0.255 0.000 0.936 15 T HN 0.397 nan 8.240 nan 0.000 0.457 16 Y N 0.323 120.484 120.300 -0.232 0.000 2.634 16 Y HA 0.588 5.139 4.550 0.001 0.000 0.340 16 Y C -0.886 174.851 175.900 -0.271 0.000 1.058 16 Y CA -1.543 56.424 58.100 -0.220 0.000 1.081 16 Y CB 1.715 40.110 38.460 -0.108 0.000 1.295 16 Y HN 0.618 nan 8.280 nan 0.000 0.487 17 Y N 1.179 121.571 120.300 0.154 0.000 2.360 17 Y HA 0.466 5.016 4.550 0.001 0.000 0.337 17 Y C -0.603 175.398 175.900 0.168 0.000 1.039 17 Y CA -1.100 57.086 58.100 0.142 0.000 1.109 17 Y CB 1.447 39.972 38.460 0.108 0.000 1.201 17 Y HN 0.333 nan 8.280 nan 0.000 0.458 18 L N 5.341 126.768 121.223 0.341 0.000 2.302 18 L HA 0.446 4.787 4.340 0.001 0.000 0.285 18 L C -1.281 175.740 176.870 0.251 0.000 1.090 18 L CA 0.170 55.172 54.840 0.271 0.000 0.866 18 L CB -0.530 41.686 42.059 0.262 0.000 1.244 18 L HN 0.508 nan 8.230 nan 0.000 0.435 19 L N 6.632 127.988 121.223 0.222 0.000 2.334 19 L HA 0.659 4.999 4.340 0.001 0.000 0.272 19 L C -2.053 174.922 176.870 0.176 0.000 1.020 19 L CA -2.087 52.865 54.840 0.186 0.000 0.812 19 L CB 1.798 43.949 42.059 0.153 0.000 1.264 19 L HN 0.424 nan 8.230 nan 0.000 0.439 20 P HA -0.016 nan 4.420 nan 0.000 0.272 20 P C -0.380 177.008 177.300 0.147 0.000 1.223 20 P CA -0.259 62.933 63.100 0.153 0.000 0.784 20 P CB 1.068 32.854 31.700 0.142 0.000 0.923 21 Q N 1.208 121.083 119.800 0.127 0.000 2.123 21 Q HA 0.004 4.344 4.340 0.001 0.000 0.199 21 Q C 0.041 176.109 176.000 0.114 0.000 0.966 21 Q CA 1.197 57.063 55.803 0.106 0.000 0.845 21 Q CB 0.028 28.813 28.738 0.079 0.000 0.907 21 Q HN 0.240 nan 8.270 nan 0.000 0.439 22 V N 2.080 122.069 119.914 0.124 0.000 2.389 22 V HA -0.036 4.085 4.120 0.001 0.000 0.264 22 V C 0.747 176.973 176.094 0.220 0.000 1.049 22 V CA -0.386 62.001 62.300 0.146 0.000 0.932 22 V CB 0.595 32.480 31.823 0.103 0.000 1.011 22 V HN 0.486 nan 8.190 nan 0.000 0.475 23 W N 5.449 126.767 121.300 0.030 0.000 2.317 23 W HA -0.281 4.379 4.660 0.001 0.000 0.318 23 W C 2.182 178.715 176.519 0.022 0.000 1.227 23 W CA 2.093 59.455 57.345 0.027 0.000 1.269 23 W CB -0.466 29.008 29.460 0.022 0.000 1.155 23 W HN 0.634 nan 8.180 nan 0.000 0.484 24 A N 0.109 122.944 122.820 0.024 0.000 2.032 24 A HA -0.289 4.031 4.320 0.001 0.000 0.221 24 A C 1.914 179.462 177.584 -0.060 0.000 1.165 24 A CA 1.967 53.917 52.037 -0.145 0.000 0.645 24 A CB -0.845 18.102 19.000 -0.089 0.000 0.807 24 A HN 0.604 nan 8.150 nan 0.000 0.453 25 Q N -1.237 118.579 119.800 0.026 0.000 2.291 25 Q HA 0.186 4.527 4.340 0.001 0.000 0.206 25 Q C 0.996 177.022 176.000 0.043 0.000 0.976 25 Q CA 0.676 56.502 55.803 0.039 0.000 0.875 25 Q CB -0.120 28.660 28.738 0.070 0.000 0.927 25 Q HN 0.756 nan 8.270 nan 0.000 0.450 26 G N -1.514 107.322 108.800 0.061 0.000 2.341 26 G HA2 0.340 4.301 3.960 0.001 0.000 0.293 26 G HA3 0.340 4.301 3.960 0.001 0.000 0.293 26 G C -0.951 174.016 174.900 0.113 0.000 1.298 26 G CA -0.648 44.489 45.100 0.062 0.000 0.868 26 G HN 0.202 nan 8.290 nan 0.000 0.540 27 G N -1.274 107.586 108.800 0.099 0.000 2.828 27 G HA2 0.801 4.761 3.960 0.001 0.000 0.244 27 G HA3 0.801 4.761 3.960 0.001 0.000 0.244 27 G C 0.698 175.670 174.900 0.121 0.000 1.365 27 G CA 0.439 45.609 45.100 0.116 0.000 1.041 27 G HN 1.496 nan 8.290 nan 0.000 0.560 28 G N -1.659 107.208 108.800 0.112 0.000 2.535 28 G HA2 0.518 4.479 3.960 0.001 0.000 0.282 28 G HA3 0.518 4.479 3.960 0.001 0.000 0.282 28 G C 0.211 175.220 174.900 0.182 0.000 1.350 28 G CA 0.386 45.582 45.100 0.161 0.000 1.039 28 G HN 1.296 nan 8.290 nan 0.000 0.509 29 V N -1.756 118.318 119.914 0.266 0.000 2.863 29 V HA 0.810 4.931 4.120 0.001 0.000 0.307 29 V C -0.154 176.120 176.094 0.299 0.000 1.061 29 V CA -0.431 62.040 62.300 0.286 0.000 1.024 29 V CB 0.902 32.958 31.823 0.389 0.000 1.049 29 V HN 1.084 nan 8.190 nan 0.000 0.471 30 Q N 2.215 122.122 119.800 0.178 0.000 2.832 30 Q HA 0.687 5.027 4.340 0.001 0.000 0.329 30 Q C -1.700 174.203 176.000 -0.161 0.000 0.816 30 Q CA -1.125 54.638 55.803 -0.067 0.000 0.804 30 Q CB 2.016 30.711 28.738 -0.071 0.000 1.376 30 Q HN 0.612 nan 8.270 nan 0.000 0.503 31 L N 0.013 121.061 121.223 -0.292 0.000 2.303 31 L HA 1.001 5.341 4.340 0.001 0.000 0.266 31 L C -0.812 175.921 176.870 -0.228 0.000 1.011 31 L CA -0.754 53.936 54.840 -0.250 0.000 0.818 31 L CB 2.099 43.980 42.059 -0.297 0.000 1.326 31 L HN 0.875 nan 8.230 nan 0.000 0.435 32 A N 0.771 123.429 122.820 -0.271 0.000 2.609 32 A HA 0.663 4.983 4.320 0.001 0.000 0.291 32 A C -1.654 175.754 177.584 -0.294 0.000 1.096 32 A CA -0.806 51.022 52.037 -0.348 0.000 0.684 32 A CB 1.590 20.145 19.000 -0.742 0.000 1.282 32 A HN 0.584 nan 8.150 nan 0.000 0.412 33 K N 1.418 121.679 120.400 -0.232 0.000 2.211 33 K HA 0.535 4.855 4.320 0.001 0.000 0.275 33 K C -0.755 175.754 176.600 -0.152 0.000 1.024 33 K CA -0.215 55.983 56.287 -0.148 0.000 0.887 33 K CB 1.315 33.768 32.500 -0.078 0.000 1.084 33 K HN 0.729 nan 8.250 nan 0.000 0.463 34 T N -0.227 114.253 114.554 -0.123 0.000 2.809 34 T HA 0.539 4.889 4.350 0.001 0.000 0.296 34 T C 0.815 175.499 174.700 -0.027 0.000 1.015 34 T CA -0.163 61.894 62.100 -0.073 0.000 0.954 34 T CB 1.380 70.195 68.868 -0.090 0.000 0.950 34 T HN 0.832 nan 8.240 nan 0.000 0.450 35 G N 3.058 111.860 108.800 0.004 0.000 2.565 35 G HA2 -0.319 3.642 3.960 0.001 0.000 0.295 35 G HA3 -0.319 3.642 3.960 0.001 0.000 0.295 35 G C 1.048 175.946 174.900 -0.004 0.000 1.165 35 G CA 1.069 46.173 45.100 0.007 0.000 0.977 35 G HN 1.389 nan 8.290 nan 0.000 0.546 36 E N 1.163 121.359 120.200 -0.006 0.000 2.393 36 E HA 0.024 4.375 4.350 0.001 0.000 0.201 36 E C 1.259 177.851 176.600 -0.013 0.000 1.025 36 E CA 2.133 58.529 56.400 -0.008 0.000 0.856 36 E CB -0.536 29.159 29.700 -0.007 0.000 0.771 36 E HN 0.817 nan 8.360 nan 0.000 0.526 37 E N -1.173 119.014 120.200 -0.022 0.000 2.366 37 E HA 0.369 4.719 4.350 0.001 0.000 0.266 37 E C 1.339 177.923 176.600 -0.026 0.000 1.015 37 E CA 0.338 56.720 56.400 -0.029 0.000 0.906 37 E CB 1.046 30.717 29.700 -0.048 0.000 0.979 37 E HN 0.499 nan 8.360 nan 0.000 0.443 38 T N 1.670 116.210 114.554 -0.022 0.000 3.040 38 T HA 0.032 4.382 4.350 0.001 0.000 0.252 38 T C 0.616 175.301 174.700 -0.025 0.000 1.064 38 T CA 0.215 62.304 62.100 -0.019 0.000 1.110 38 T CB 0.294 69.154 68.868 -0.013 0.000 0.921 38 T HN 0.485 nan 8.240 nan 0.000 0.480 39 c N 2.243 120.825 118.600 -0.030 0.000 2.456 39 c HA 0.699 5.270 4.570 0.001 0.000 0.325 39 c C -2.699 171.358 174.090 -0.054 0.000 1.217 39 c CA -2.401 53.906 56.329 -0.037 0.000 1.687 39 c CB 1.509 44.002 42.510 -0.027 0.000 2.270 39 c HN 0.211 nan 8.230 nan 0.000 0.499 40 P HA 0.173 nan 4.420 nan 0.000 0.263 40 P C 0.031 177.273 177.300 -0.097 0.000 1.345 40 P CA 0.754 63.793 63.100 -0.101 0.000 1.119 40 P CB -0.266 31.366 31.700 -0.114 0.000 1.363 41 L N 0.571 121.740 121.223 -0.091 0.000 2.966 41 L HA 0.160 4.500 4.340 0.001 0.000 0.262 41 L C 0.568 177.383 176.870 -0.091 0.000 1.165 41 L CA 0.209 55.010 54.840 -0.065 0.000 0.978 41 L CB 0.332 42.367 42.059 -0.040 0.000 1.337 41 L HN 0.112 nan 8.230 nan 0.000 0.563 42 T N 1.391 115.861 114.554 -0.139 0.000 2.817 42 T HA 0.311 4.661 4.350 0.001 0.000 0.293 42 T C 0.131 174.717 174.700 -0.190 0.000 0.964 42 T CA -0.113 61.886 62.100 -0.169 0.000 1.085 42 T CB 2.223 70.970 68.868 -0.201 0.000 0.921 42 T HN -0.231 nan 8.240 nan 0.000 0.502 43 V N 5.444 125.219 119.914 -0.232 0.000 2.408 43 V HA 0.423 4.543 4.120 0.001 0.000 0.267 43 V C 0.441 176.406 176.094 -0.214 0.000 1.047 43 V CA -0.453 61.688 62.300 -0.266 0.000 0.937 43 V CB 0.491 31.929 31.823 -0.641 0.000 0.999 43 V HN 0.766 nan 8.190 nan 0.000 0.472 44 V N 2.569 122.408 119.914 -0.124 0.000 3.074 44 V HA 0.650 4.770 4.120 0.001 0.000 0.314 44 V C -0.521 175.580 176.094 0.011 0.000 1.117 44 V CA -0.934 61.328 62.300 -0.062 0.000 1.014 44 V CB 1.919 33.704 31.823 -0.063 0.000 1.057 44 V HN 0.808 nan 8.190 nan 0.000 0.438 45 Q N 1.471 121.296 119.800 0.042 0.000 2.257 45 Q HA 0.464 4.804 4.340 0.001 0.000 0.255 45 Q C -0.027 176.019 176.000 0.077 0.000 0.920 45 Q CA -0.260 55.587 55.803 0.073 0.000 0.927 45 Q CB 1.642 30.423 28.738 0.071 0.000 1.229 45 Q HN 1.097 nan 8.270 nan 0.000 0.433 46 S N 4.232 119.979 115.700 0.079 0.000 2.549 46 S HA 0.214 4.684 4.470 0.001 0.000 0.279 46 S C -1.630 173.003 174.600 0.055 0.000 1.321 46 S CA -1.234 57.005 58.200 0.066 0.000 1.054 46 S CB 0.759 63.994 63.200 0.058 0.000 0.899 46 S HN 0.644 nan 8.310 nan 0.000 0.497 47 P HA -0.015 nan 4.420 nan 0.000 0.230 47 P C 0.044 177.345 177.300 0.001 0.000 1.168 47 P CA 0.233 63.343 63.100 0.017 0.000 0.793 47 P CB -0.207 31.495 31.700 0.003 0.000 0.851 48 N N 2.597 121.302 118.700 0.007 0.000 2.406 48 N HA -0.056 4.685 4.740 0.001 0.000 0.269 48 N C 1.327 176.842 175.510 0.008 0.000 1.210 48 N CA 0.123 53.170 53.050 -0.005 0.000 0.966 48 N CB 0.136 38.625 38.487 0.004 0.000 1.293 48 N HN 0.080 nan 8.380 nan 0.000 0.491 49 E N 4.045 124.226 120.200 -0.031 0.000 2.396 49 E HA -0.185 4.165 4.350 0.001 0.000 0.200 49 E C 0.823 177.521 176.600 0.163 0.000 1.023 49 E CA 0.964 57.364 56.400 -0.001 0.000 0.857 49 E CB -0.241 29.285 29.700 -0.291 0.000 0.775 49 E HN 0.676 nan 8.360 nan 0.000 0.525 50 L N 0.575 121.859 121.223 0.101 0.000 2.591 50 L HA 0.134 4.474 4.340 0.001 0.000 0.228 50 L C 1.275 178.199 176.870 0.091 0.000 1.133 50 L CA -0.078 54.858 54.840 0.159 0.000 0.880 50 L CB 0.116 42.230 42.059 0.092 0.000 1.033 50 L HN -0.075 nan 8.230 nan 0.000 0.450 51 S N -0.460 115.276 115.700 0.059 0.000 2.508 51 S HA 0.156 4.626 4.470 0.001 0.000 0.284 51 S C 0.559 175.144 174.600 -0.025 0.000 1.192 51 S CA -0.694 57.511 58.200 0.008 0.000 1.070 51 S CB 1.061 64.270 63.200 0.015 0.000 1.004 51 S HN 0.113 nan 8.310 nan 0.000 0.493 52 D N 3.034 123.341 120.400 -0.156 0.000 2.333 52 D HA 0.253 4.894 4.640 0.001 0.000 0.208 52 D C 1.244 177.443 176.300 -0.169 0.000 0.984 52 D CA 1.224 55.023 54.000 -0.334 0.000 0.873 52 D CB 0.048 40.285 40.800 -0.938 0.000 0.935 52 D HN 0.871 nan 8.370 nan 0.000 0.521 53 G N 0.549 109.324 108.800 -0.041 0.000 2.587 53 G HA2 -0.223 3.738 3.960 0.001 0.000 0.212 53 G HA3 -0.223 3.738 3.960 0.001 0.000 0.212 53 G C -0.645 174.384 174.900 0.214 0.000 1.327 53 G CA -0.755 44.413 45.100 0.114 0.000 0.898 53 G HN 0.167 nan 8.290 nan 0.000 0.551 54 K N 2.128 122.693 120.400 0.276 0.000 2.143 54 K HA 0.488 4.809 4.320 0.001 0.000 0.272 54 K C -2.003 174.872 176.600 0.459 0.000 1.001 54 K CA -1.281 55.184 56.287 0.296 0.000 0.915 54 K CB 1.449 33.994 32.500 0.075 0.000 1.047 54 K HN 0.420 nan 8.250 nan 0.000 0.458 55 P HA 0.023 nan 4.420 nan 0.000 0.268 55 P C -0.605 176.761 177.300 0.109 0.000 1.205 55 P CA 0.081 63.193 63.100 0.021 0.000 0.771 55 P CB 0.370 31.948 31.700 -0.203 0.000 0.858 56 I N 0.101 120.669 120.570 -0.003 0.000 2.797 56 I HA 0.623 4.794 4.170 0.001 0.000 0.307 56 I C -0.080 175.977 176.117 -0.099 0.000 1.033 56 I CA -1.554 59.673 61.300 -0.123 0.000 1.071 56 I CB 2.256 40.091 38.000 -0.275 0.000 1.255 56 I HN 0.159 nan 8.210 nan 0.000 0.445 57 R N 4.544 124.966 120.500 -0.130 0.000 2.589 57 R HA 0.733 5.073 4.340 0.001 0.000 0.293 57 R C -1.280 175.048 176.300 0.047 0.000 0.963 57 R CA -0.790 55.312 56.100 0.004 0.000 0.905 57 R CB 2.039 32.374 30.300 0.059 0.000 1.144 57 R HN 0.592 nan 8.270 nan 0.000 0.459 58 I N 1.467 122.084 120.570 0.079 0.000 2.378 58 I HA 0.301 4.471 4.170 0.001 0.000 0.291 58 I C -0.236 175.943 176.117 0.104 0.000 0.992 58 I CA -0.433 60.910 61.300 0.071 0.000 1.154 58 I CB 1.872 39.868 38.000 -0.007 0.000 1.315 58 I HN 0.462 nan 8.210 nan 0.000 0.448 59 E N 4.031 124.310 120.200 0.132 0.000 2.256 59 E HA 0.392 4.743 4.350 0.001 0.000 0.268 59 E C -0.880 175.815 176.600 0.159 0.000 0.877 59 E CA -0.581 55.890 56.400 0.119 0.000 0.757 59 E CB 2.241 32.005 29.700 0.107 0.000 1.183 59 E HN 0.700 nan 8.360 nan 0.000 0.418 60 S N 2.196 117.939 115.700 0.072 0.000 2.681 60 S HA 0.260 4.730 4.470 0.001 0.000 0.270 60 S C 1.032 175.549 174.600 -0.138 0.000 1.209 60 S CA -0.556 57.648 58.200 0.007 0.000 0.988 60 S CB 1.732 64.914 63.200 -0.030 0.000 1.006 60 S HN 0.693 nan 8.310 nan 0.000 0.558 61 R N -0.384 119.834 120.500 -0.470 0.000 2.115 61 R HA 0.149 4.490 4.340 0.001 0.000 0.230 61 R C -0.042 176.088 176.300 -0.284 0.000 1.111 61 R CA 0.869 56.554 56.100 -0.692 0.000 0.976 61 R CB -0.413 29.381 30.300 -0.844 0.000 0.870 61 R HN 0.710 nan 8.270 nan 0.000 0.445 62 L N 1.120 122.229 121.223 -0.191 0.000 2.330 62 L HA 0.455 4.795 4.340 0.001 0.000 0.271 62 L C -0.163 176.643 176.870 -0.106 0.000 1.013 62 L CA -1.230 53.534 54.840 -0.127 0.000 0.816 62 L CB 1.805 43.797 42.059 -0.112 0.000 1.287 62 L HN 0.011 nan 8.230 nan 0.000 0.435 63 R N 1.173 121.620 120.500 -0.089 0.000 2.489 63 R HA 0.421 4.761 4.340 0.001 0.000 0.287 63 R C -0.335 175.879 176.300 -0.143 0.000 1.053 63 R CA 0.090 56.135 56.100 -0.092 0.000 1.036 63 R CB 0.861 31.120 30.300 -0.068 0.000 0.966 63 R HN 0.581 nan 8.270 nan 0.000 0.432 64 S N 0.026 115.607 115.700 -0.199 0.000 2.565 64 S HA 0.387 4.857 4.470 0.001 0.000 0.274 64 S C 0.103 174.441 174.600 -0.436 0.000 1.144 64 S CA -0.078 57.898 58.200 -0.373 0.000 0.849 64 S CB 1.551 64.516 63.200 -0.391 0.000 1.103 64 S HN 0.642 nan 8.310 nan 0.000 0.455 65 A N 2.077 124.509 122.820 -0.648 0.000 1.872 65 A HA 0.346 4.666 4.320 0.001 0.000 0.214 65 A C 0.464 177.857 177.584 -0.320 0.000 1.187 65 A CA 1.165 52.974 52.037 -0.381 0.000 0.614 65 A CB -0.621 18.236 19.000 -0.237 0.000 0.826 65 A HN 0.927 nan 8.150 nan 0.000 0.442 66 F N -1.940 117.996 119.950 -0.024 0.000 2.497 66 F HA 0.773 5.301 4.527 0.001 0.000 0.331 66 F C -0.444 175.326 175.800 -0.049 0.000 1.060 66 F CA -2.319 55.656 58.000 -0.041 0.000 0.989 66 F CB 0.410 39.387 39.000 -0.040 0.000 1.245 66 F HN -0.101 nan 8.300 nan 0.000 0.486 67 I N 3.063 123.724 120.570 0.152 0.000 2.359 67 I HA 0.364 4.534 4.170 0.001 0.000 0.294 67 I C -2.238 173.987 176.117 0.179 0.000 0.987 67 I CA -2.178 59.182 61.300 0.100 0.000 1.225 67 I CB 1.700 39.697 38.000 -0.005 0.000 1.366 67 I HN 0.401 nan 8.210 nan 0.000 0.466 68 P HA 0.117 nan 4.420 nan 0.000 0.276 68 P C -1.066 176.272 177.300 0.064 0.000 1.244 68 P CA -0.480 62.693 63.100 0.121 0.000 0.801 68 P CB 0.645 32.420 31.700 0.125 0.000 1.006 69 D N 1.691 122.117 120.400 0.044 0.000 2.488 69 D HA -0.053 4.587 4.640 0.001 0.000 0.238 69 D C 0.572 176.911 176.300 0.064 0.000 1.138 69 D CA 0.968 55.004 54.000 0.060 0.000 0.873 69 D CB -0.083 40.752 40.800 0.059 0.000 1.183 69 D HN 0.412 nan 8.370 nan 0.000 0.458 70 D N 0.487 120.939 120.400 0.085 0.000 3.012 70 D HA -0.186 4.455 4.640 0.001 0.000 0.222 70 D C -0.110 176.227 176.300 0.061 0.000 1.167 70 D CA 0.958 55.005 54.000 0.078 0.000 0.854 70 D CB -0.992 39.843 40.800 0.058 0.000 1.107 70 D HN 0.475 nan 8.370 nan 0.000 0.421 71 D N 0.350 120.790 120.400 0.066 0.000 2.362 71 D HA 0.183 4.823 4.640 0.001 0.000 0.242 71 D C 0.382 176.724 176.300 0.069 0.000 1.132 71 D CA 0.111 54.140 54.000 0.049 0.000 0.907 71 D CB 0.707 41.533 40.800 0.044 0.000 1.195 71 D HN -0.079 nan 8.370 nan 0.000 0.429 72 K N 1.193 121.621 120.400 0.048 0.000 2.297 72 K HA 0.350 4.670 4.320 0.001 0.000 0.286 72 K C -0.525 176.169 176.600 0.157 0.000 1.053 72 K CA -0.628 55.708 56.287 0.081 0.000 0.940 72 K CB 0.936 33.466 32.500 0.050 0.000 1.019 72 K HN 0.292 nan 8.250 nan 0.000 0.475 73 V N 0.639 120.685 119.914 0.220 0.000 3.046 73 V HA 0.649 4.770 4.120 0.001 0.000 0.316 73 V C -0.664 175.600 176.094 0.284 0.000 1.104 73 V CA -1.307 61.163 62.300 0.284 0.000 1.006 73 V CB 1.801 33.770 31.823 0.244 0.000 1.058 73 V HN 0.860 nan 8.190 nan 0.000 0.440 74 R N 1.825 122.436 120.500 0.185 0.000 2.589 74 R HA 0.854 5.194 4.340 0.001 0.000 0.293 74 R C -1.398 174.968 176.300 0.110 0.000 0.963 74 R CA -0.760 55.344 56.100 0.007 0.000 0.905 74 R CB 1.877 31.824 30.300 -0.588 0.000 1.144 74 R HN 0.762 nan 8.270 nan 0.000 0.459 75 I N 1.688 122.315 120.570 0.095 0.000 2.569 75 I HA 0.641 4.811 4.170 0.001 0.000 0.296 75 I C -0.066 175.832 176.117 -0.366 0.000 1.028 75 I CA -0.904 60.214 61.300 -0.304 0.000 1.082 75 I CB 2.488 39.898 38.000 -0.983 0.000 1.264 75 I HN 0.963 nan 8.210 nan 0.000 0.429 76 G N 3.809 112.282 108.800 -0.544 0.000 2.684 76 G HA2 0.638 4.598 3.960 0.001 0.000 0.290 76 G HA3 0.638 4.598 3.960 0.001 0.000 0.290 76 G C -1.628 172.865 174.900 -0.678 0.000 1.425 76 G CA -0.497 44.180 45.100 -0.706 0.000 0.822 76 G HN 0.200 nan 8.290 nan 0.000 0.482 77 F N 0.782 120.591 119.950 -0.235 0.000 2.389 77 F HA 0.513 5.041 4.527 0.001 0.000 0.337 77 F C 1.687 177.352 175.800 -0.225 0.000 1.112 77 F CA 0.256 58.192 58.000 -0.107 0.000 1.192 77 F CB 1.889 40.894 39.000 0.009 0.000 1.185 77 F HN 0.591 nan 8.300 nan 0.000 0.552 78 A N 2.966 125.807 122.820 0.035 0.000 1.877 78 A HA -0.013 4.308 4.320 0.001 0.000 0.216 78 A C 0.694 178.252 177.584 -0.043 0.000 1.186 78 A CA 1.958 53.963 52.037 -0.053 0.000 0.620 78 A CB -1.413 17.564 19.000 -0.037 0.000 0.822 78 A HN 0.802 nan 8.150 nan 0.000 0.443 79 Y N -0.831 119.475 120.300 0.010 0.000 2.447 79 Y HA 0.680 5.230 4.550 0.001 0.000 0.325 79 Y C 0.274 176.166 175.900 -0.014 0.000 0.976 79 Y CA -1.421 56.670 58.100 -0.015 0.000 1.280 79 Y CB -0.187 38.261 38.460 -0.019 0.000 1.104 79 Y HN 0.741 nan 8.280 nan 0.000 0.486 80 A N 5.137 127.946 122.820 -0.019 0.000 2.286 80 A HA 0.788 5.108 4.320 0.001 0.000 0.286 80 A C -1.931 175.621 177.584 -0.054 0.000 1.097 80 A CA -1.532 50.490 52.037 -0.024 0.000 0.821 80 A CB 0.057 19.060 19.000 0.004 0.000 1.076 80 A HN 0.753 nan 8.150 nan 0.000 0.490 81 P HA 0.188 nan 4.420 nan 0.000 0.267 81 P C 0.788 178.066 177.300 -0.037 0.000 1.200 81 P CA 0.432 63.496 63.100 -0.061 0.000 0.772 81 P CB 0.508 32.163 31.700 -0.074 0.000 0.855 82 K N 1.270 121.652 120.400 -0.031 0.000 2.147 82 K HA -0.152 4.169 4.320 0.001 0.000 0.205 82 K C 1.987 178.578 176.600 -0.015 0.000 1.049 82 K CA 2.152 58.426 56.287 -0.020 0.000 0.936 82 K CB -1.785 30.704 32.500 -0.017 0.000 0.722 82 K HN 0.807 nan 8.250 nan 0.000 0.446 83 c N -0.867 117.722 118.600 -0.018 0.000 2.437 83 c HA 0.559 5.130 4.570 0.001 0.000 0.283 83 c C 1.723 175.808 174.090 -0.008 0.000 1.424 83 c CA -0.997 55.324 56.329 -0.013 0.000 1.782 83 c CB -1.510 40.989 42.510 -0.018 0.000 1.833 83 c HN 0.611 nan 8.230 nan 0.000 0.532 84 A N 2.950 125.764 122.820 -0.009 0.000 2.404 84 A HA 0.520 4.840 4.320 0.001 0.000 0.273 84 A C -0.134 177.455 177.584 0.009 0.000 1.144 84 A CA -0.864 51.174 52.037 0.002 0.000 0.806 84 A CB 0.211 19.214 19.000 0.005 0.000 1.080 84 A HN 0.512 nan 8.150 nan 0.000 0.509 85 P HA -0.044 nan 4.420 nan 0.000 0.219 85 P C 0.523 177.843 177.300 0.034 0.000 1.150 85 P CA 1.038 64.152 63.100 0.024 0.000 0.814 85 P CB 0.390 32.107 31.700 0.027 0.000 0.787 86 S N -0.322 115.405 115.700 0.046 0.000 2.547 86 S HA 0.445 4.916 4.470 0.001 0.000 0.281 86 S C -2.224 172.380 174.600 0.007 0.000 1.118 86 S CA -1.698 56.540 58.200 0.065 0.000 0.947 86 S CB 1.808 65.096 63.200 0.147 0.000 1.053 86 S HN -0.141 nan 8.310 nan 0.000 0.482 87 P HA 0.080 nan 4.420 nan 0.000 0.237 87 P C -0.392 176.735 177.300 -0.288 0.000 1.178 87 P CA 0.171 63.112 63.100 -0.266 0.000 0.766 87 P CB 0.004 31.407 31.700 -0.496 0.000 0.876 88 W N 0.256 121.607 121.300 0.084 0.000 2.315 88 W HA 0.247 4.907 4.660 0.001 0.000 0.316 88 W C 0.189 176.844 176.519 0.226 0.000 1.211 88 W CA -1.055 56.329 57.345 0.065 0.000 1.201 88 W CB 0.254 29.688 29.460 -0.043 0.000 1.184 88 W HN -0.116 nan 8.180 nan 0.000 0.544 89 W N 2.346 123.782 121.300 0.227 0.000 2.218 89 W HA 0.428 5.089 4.660 0.001 0.000 0.326 89 W C 0.540 177.227 176.519 0.280 0.000 1.276 89 W CA -0.860 56.593 57.345 0.179 0.000 1.210 89 W CB 0.495 30.005 29.460 0.083 0.000 1.143 89 W HN 0.079 nan 8.180 nan 0.000 0.563 90 T N 0.638 115.434 114.554 0.405 0.000 2.831 90 T HA 0.714 5.064 4.350 0.001 0.000 0.287 90 T C -1.528 173.257 174.700 0.143 0.000 1.070 90 T CA -0.618 61.626 62.100 0.239 0.000 1.010 90 T CB 1.365 70.313 68.868 0.134 0.000 1.264 90 T HN 0.027 nan 8.240 nan 0.000 0.532 91 V N 2.878 122.777 119.914 -0.026 0.000 2.443 91 V HA 0.647 4.767 4.120 0.001 0.000 0.293 91 V C -0.101 175.920 176.094 -0.122 0.000 1.021 91 V CA -0.609 61.568 62.300 -0.204 0.000 0.848 91 V CB 1.201 32.570 31.823 -0.758 0.000 0.998 91 V HN 0.802 nan 8.190 nan 0.000 0.424 92 V N 1.386 121.248 119.914 -0.086 0.000 2.919 92 V HA 1.034 5.154 4.120 0.001 0.000 0.316 92 V C 0.131 176.197 176.094 -0.047 0.000 1.077 92 V CA -0.141 62.132 62.300 -0.044 0.000 0.977 92 V CB 1.601 33.411 31.823 -0.023 0.000 1.039 92 V HN 0.905 nan 8.190 nan 0.000 0.441 99 L N 2.028 123.235 121.223 -0.027 0.000 2.264 99 L HA 0.540 4.880 4.340 0.001 0.000 0.287 99 L C 0.235 177.058 176.870 -0.080 0.000 1.039 99 L CA -0.390 54.413 54.840 -0.061 0.000 0.829 99 L CB 1.461 43.480 42.059 -0.066 0.000 1.211 99 L HN 0.322 nan 8.230 nan 0.000 0.427 100 S N 1.840 117.488 115.700 -0.086 0.000 2.593 100 S HA 0.533 5.004 4.470 0.001 0.000 0.297 100 S C -0.182 174.349 174.600 -0.116 0.000 1.112 100 S CA -0.604 57.541 58.200 -0.092 0.000 1.043 100 S CB 2.438 65.591 63.200 -0.079 0.000 1.054 100 S HN 0.216 nan 8.310 nan 0.000 0.516 101 V N 2.866 122.698 119.914 -0.136 0.000 2.406 101 V HA 0.429 4.550 4.120 0.001 0.000 0.272 101 V C 0.116 176.085 176.094 -0.208 0.000 1.043 101 V CA 0.002 62.210 62.300 -0.153 0.000 0.915 101 V CB 0.735 32.412 31.823 -0.242 0.000 0.988 101 V HN 0.716 nan 8.190 nan 0.000 0.466 102 K N 3.308 123.635 120.400 -0.121 0.000 2.482 102 K HA 0.615 4.936 4.320 0.001 0.000 0.257 102 K C -1.347 175.243 176.600 -0.016 0.000 0.969 102 K CA -1.033 55.194 56.287 -0.099 0.000 0.842 102 K CB 2.122 34.588 32.500 -0.057 0.000 1.359 102 K HN 0.376 nan 8.250 nan 0.000 0.441 103 L N 2.149 123.379 121.223 0.010 0.000 2.416 103 L HA 0.261 4.601 4.340 0.001 0.000 0.272 103 L C 0.309 177.234 176.870 0.092 0.000 1.161 103 L CA 0.960 55.865 54.840 0.109 0.000 0.845 103 L CB 0.699 42.823 42.059 0.109 0.000 1.119 103 L HN 0.799 nan 8.230 nan 0.000 0.464 104 S N 2.285 118.061 115.700 0.127 0.000 2.549 104 S HA 0.477 4.947 4.470 0.001 0.000 0.279 104 S C 0.999 175.638 174.600 0.065 0.000 1.321 104 S CA 0.162 58.417 58.200 0.092 0.000 1.054 104 S CB 0.334 63.597 63.200 0.106 0.000 0.899 104 S HN 0.787 nan 8.310 nan 0.000 0.497 105 E N 1.303 121.530 120.200 0.045 0.000 2.276 105 E HA 0.307 4.657 4.350 0.001 0.000 0.193 105 E C 0.782 177.402 176.600 0.033 0.000 0.983 105 E CA 0.833 57.253 56.400 0.032 0.000 0.861 105 E CB -1.217 28.496 29.700 0.021 0.000 0.817 105 E HN 1.057 nan 8.360 nan 0.000 0.485 106 D N -0.564 119.857 120.400 0.036 0.000 2.264 106 D HA 0.499 5.139 4.640 0.001 0.000 0.249 106 D C 1.019 177.340 176.300 0.035 0.000 1.070 106 D CA 0.304 54.325 54.000 0.035 0.000 0.912 106 D CB 0.438 41.260 40.800 0.036 0.000 1.193 106 D HN 0.483 nan 8.370 nan 0.000 0.427 107 E N -0.745 119.475 120.200 0.033 0.000 2.358 107 E HA 0.173 4.523 4.350 0.001 0.000 0.195 107 E C 2.426 179.022 176.600 -0.005 0.000 1.010 107 E CA 1.481 57.893 56.400 0.020 0.000 0.856 107 E CB -0.929 28.791 29.700 0.034 0.000 0.795 107 E HN 0.847 nan 8.360 nan 0.000 0.504 108 S N 0.181 115.903 115.700 0.037 0.000 2.406 108 S HA 0.111 4.581 4.470 0.001 0.000 0.228 108 S C 2.509 177.127 174.600 0.031 0.000 1.020 108 S CA 1.925 60.169 58.200 0.073 0.000 0.965 108 S CB -0.858 62.394 63.200 0.087 0.000 0.798 108 S HN 0.720 nan 8.310 nan 0.000 0.488 109 T N 0.427 114.984 114.554 0.005 0.000 3.228 109 T HA 0.060 4.410 4.350 0.001 0.000 0.261 109 T C 1.599 176.233 174.700 -0.110 0.000 1.171 109 T CA 1.284 63.378 62.100 -0.011 0.000 1.056 109 T CB -0.497 68.389 68.868 0.031 0.000 0.938 109 T HN 0.658 nan 8.240 nan 0.000 0.539 110 Q N -0.426 119.218 119.800 -0.260 0.000 2.245 110 Q HA 0.043 4.383 4.340 0.001 0.000 0.201 110 Q C 0.184 175.731 176.000 -0.754 0.000 0.955 110 Q CA 0.671 56.145 55.803 -0.548 0.000 0.870 110 Q CB -0.026 28.323 28.738 -0.647 0.000 0.945 110 Q HN 0.664 nan 8.270 nan 0.000 0.461 111 F N 1.230 121.053 119.950 -0.213 0.000 2.798 111 F HA 0.322 4.850 4.527 0.001 0.000 0.291 111 F C -0.589 175.089 175.800 -0.203 0.000 1.174 111 F CA -0.523 57.362 58.000 -0.192 0.000 1.392 111 F CB 0.274 39.251 39.000 -0.038 0.000 0.966 111 F HN -0.085 nan 8.300 nan 0.000 0.509 112 D N -1.097 119.147 120.400 -0.260 0.000 2.163 112 D HA 0.278 4.918 4.640 0.001 0.000 0.248 112 D C -0.993 175.002 176.300 -0.508 0.000 1.035 112 D CA -0.165 53.725 54.000 -0.183 0.000 0.872 112 D CB 0.992 41.718 40.800 -0.123 0.000 1.183 112 D HN 0.002 nan 8.370 nan 0.000 0.445 113 Y N 1.917 122.170 120.300 -0.077 0.000 2.863 113 Y HA 0.277 4.827 4.550 0.001 0.000 0.348 113 Y C -1.733 174.092 175.900 -0.126 0.000 1.028 113 Y CA -1.605 56.448 58.100 -0.079 0.000 1.213 113 Y CB 1.565 39.988 38.460 -0.061 0.000 1.120 113 Y HN 0.361 nan 8.280 nan 0.000 0.598 114 P HA 0.081 nan 4.420 nan 0.000 0.252 114 P C -0.347 176.660 177.300 -0.487 0.000 1.218 114 P CA 0.549 63.405 63.100 -0.407 0.000 0.807 114 P CB 0.524 31.915 31.700 -0.515 0.000 1.072 115 F N 0.464 120.446 119.950 0.053 0.000 2.518 115 F HA 0.668 5.195 4.527 0.000 0.000 0.338 115 F C 0.758 176.530 175.800 -0.047 0.000 1.065 115 F CA -0.803 57.195 58.000 -0.003 0.000 1.012 115 F CB 1.166 40.128 39.000 -0.064 0.000 1.297 115 F HN -0.426 nan 8.300 nan 0.000 0.489 116 K N 0.464 120.912 120.400 0.080 0.000 2.589 116 K HA 0.443 4.764 4.320 0.001 0.000 0.265 116 K C -2.245 174.291 176.600 -0.106 0.000 0.935 116 K CA -0.513 55.795 56.287 0.035 0.000 0.850 116 K CB 1.177 33.709 32.500 0.053 0.000 1.372 116 K HN 0.402 nan 8.250 nan 0.000 0.420 117 F N 1.890 121.853 119.950 0.022 0.000 2.421 117 F HA 0.343 4.871 4.527 0.001 0.000 0.337 117 F C 0.206 176.072 175.800 0.110 0.000 1.105 117 F CA -0.331 57.667 58.000 -0.004 0.000 1.049 117 F CB 1.827 40.640 39.000 -0.312 0.000 1.139 117 F HN 0.502 nan 8.300 nan 0.000 0.479 118 E N 2.872 123.295 120.200 0.371 0.000 2.165 118 E HA 0.196 4.546 4.350 0.001 0.000 0.266 118 E C -0.990 175.865 176.600 0.424 0.000 0.889 118 E CA -0.777 55.811 56.400 0.313 0.000 0.756 118 E CB 1.126 30.937 29.700 0.185 0.000 1.131 118 E HN 0.643 nan 8.360 nan 0.000 0.411 119 Q N 3.591 123.596 119.800 0.343 0.000 2.297 119 Q HA 0.108 4.449 4.340 0.001 0.000 0.267 119 Q C -0.196 175.797 176.000 -0.012 0.000 1.006 119 Q CA -0.185 55.652 55.803 0.057 0.000 0.896 119 Q CB 1.227 29.976 28.738 0.019 0.000 1.186 119 Q HN 0.626 nan 8.270 nan 0.000 0.392 120 V N 2.439 122.297 119.914 -0.094 0.000 2.490 120 V HA 0.092 4.212 4.120 0.001 0.000 0.238 120 V C 0.387 176.428 176.094 -0.089 0.000 1.056 120 V CA 0.982 63.254 62.300 -0.046 0.000 1.075 120 V CB 1.111 32.925 31.823 -0.016 0.000 0.746 120 V HN 0.748 nan 8.190 nan 0.000 0.479 121 S N -0.204 115.402 115.700 -0.157 0.000 2.547 121 S HA 0.294 4.764 4.470 0.001 0.000 0.281 121 S C 0.098 174.559 174.600 -0.231 0.000 1.118 121 S CA -0.238 57.868 58.200 -0.156 0.000 0.947 121 S CB 1.777 64.899 63.200 -0.130 0.000 1.053 121 S HN 0.556 nan 8.310 nan 0.000 0.482 122 D N 3.474 123.759 120.400 -0.190 0.000 2.289 122 D HA 0.087 4.728 4.640 0.001 0.000 0.207 122 D C 2.020 178.072 176.300 -0.414 0.000 0.966 122 D CA 1.251 55.125 54.000 -0.210 0.000 0.868 122 D CB -0.361 40.388 40.800 -0.085 0.000 0.943 122 D HN 0.578 nan 8.370 nan 0.000 0.514 123 Q N 0.917 120.529 119.800 -0.314 0.000 2.123 123 Q HA 0.154 4.494 4.340 0.001 0.000 0.199 123 Q C 2.243 177.970 176.000 -0.455 0.000 0.966 123 Q CA 1.289 56.906 55.803 -0.310 0.000 0.845 123 Q CB -1.045 27.599 28.738 -0.157 0.000 0.907 123 Q HN 0.505 nan 8.270 nan 0.000 0.439 124 L N -1.266 119.731 121.223 -0.375 0.000 2.477 124 L HA 0.127 4.467 4.340 0.001 0.000 0.220 124 L C -0.071 176.630 176.870 -0.282 0.000 1.106 124 L CA -0.001 54.680 54.840 -0.264 0.000 0.851 124 L CB -0.143 41.838 42.059 -0.131 0.000 0.994 124 L HN 0.601 nan 8.230 nan 0.000 0.462 125 H N 0.240 119.236 119.070 -0.122 0.000 2.756 125 H HA -0.112 4.444 4.556 0.001 0.000 0.315 125 H C 0.271 175.446 175.328 -0.255 0.000 1.210 125 H CA 0.631 56.567 56.048 -0.186 0.000 1.150 125 H CB -1.981 27.752 29.762 -0.048 0.000 1.463 125 H HN 0.455 nan 8.280 nan 0.000 0.427 126 S N -0.556 114.976 115.700 -0.280 0.000 2.608 126 S HA 0.804 5.275 4.470 0.001 0.000 0.291 126 S C -0.296 174.056 174.600 -0.414 0.000 1.146 126 S CA -0.777 57.306 58.200 -0.195 0.000 1.043 126 S CB 2.457 65.618 63.200 -0.066 0.000 1.037 126 S HN 0.285 nan 8.310 nan 0.000 0.520 127 Y N -0.553 119.832 120.300 0.142 0.000 2.615 127 Y HA 0.526 5.077 4.550 0.001 0.000 0.341 127 Y C 0.022 176.027 175.900 0.176 0.000 1.089 127 Y CA -1.187 57.027 58.100 0.189 0.000 1.049 127 Y CB 1.778 40.447 38.460 0.348 0.000 1.296 127 Y HN 0.546 nan 8.280 nan 0.000 0.470 128 K N 1.376 121.971 120.400 0.324 0.000 2.130 128 K HA 0.507 4.827 4.320 0.001 0.000 0.268 128 K C -1.476 175.214 176.600 0.150 0.000 0.983 128 K CA -0.958 55.450 56.287 0.201 0.000 0.893 128 K CB 1.712 34.297 32.500 0.142 0.000 1.066 128 K HN 0.369 nan 8.250 nan 0.000 0.450 129 L N 3.861 125.111 121.223 0.045 0.000 2.276 129 L HA 0.350 4.690 4.340 0.001 0.000 0.286 129 L C -1.409 175.473 176.870 0.020 0.000 1.061 129 L CA -0.435 54.328 54.840 -0.128 0.000 0.807 129 L CB 0.574 42.541 42.059 -0.153 0.000 1.177 129 L HN 0.404 nan 8.230 nan 0.000 0.429 130 L N 5.622 126.870 121.223 0.041 0.000 2.342 130 L HA 0.466 4.807 4.340 0.001 0.000 0.271 130 L C -1.105 175.931 176.870 0.277 0.000 1.008 130 L CA -0.365 54.559 54.840 0.141 0.000 0.818 130 L CB 1.608 43.715 42.059 0.079 0.000 1.296 130 L HN 0.562 nan 8.230 nan 0.000 0.427 131 Y N 2.011 122.381 120.300 0.116 0.000 2.352 131 Y HA 0.582 5.132 4.550 0.001 0.000 0.339 131 Y C -0.875 175.000 175.900 -0.042 0.000 0.992 131 Y CA -1.106 57.001 58.100 0.012 0.000 1.100 131 Y CB 1.351 39.846 38.460 0.059 0.000 1.192 131 Y HN 0.579 nan 8.280 nan 0.000 0.458 132 c N 6.691 124.888 118.600 -0.671 0.000 2.345 132 c HA 0.352 4.922 4.570 0.001 0.000 0.323 132 c C 1.168 174.807 174.090 -0.751 0.000 1.276 132 c CA -0.481 55.522 56.329 -0.543 0.000 1.543 132 c CB 0.964 43.311 42.510 -0.272 0.000 2.211 132 c HN 1.043 nan 8.230 nan 0.000 0.493 133 E N 1.620 121.469 120.200 -0.586 0.000 2.024 133 E HA 0.112 4.462 4.350 0.001 0.000 0.190 133 E C 1.278 177.746 176.600 -0.220 0.000 0.974 133 E CA 0.649 56.804 56.400 -0.408 0.000 0.810 133 E CB 0.121 29.694 29.700 -0.213 0.000 0.775 133 E HN 0.856 nan 8.360 nan 0.000 0.453 134 G N -0.966 107.743 108.800 -0.151 0.000 2.552 134 G HA2 0.363 4.324 3.960 0.001 0.000 0.318 134 G HA3 0.363 4.324 3.960 0.001 0.000 0.318 134 G C 0.603 175.451 174.900 -0.086 0.000 1.240 134 G CA 0.279 45.323 45.100 -0.094 0.000 1.002 134 G HN 0.209 nan 8.290 nan 0.000 0.493 135 K N -1.801 118.564 120.400 -0.058 0.000 2.211 135 K HA -0.118 4.202 4.320 0.001 0.000 0.204 135 K C 2.260 178.835 176.600 -0.041 0.000 1.047 135 K CA 2.448 58.708 56.287 -0.045 0.000 0.935 135 K CB -1.847 30.633 32.500 -0.033 0.000 0.728 135 K HN 1.185 nan 8.250 nan 0.000 0.452 136 H N -1.317 117.727 119.070 -0.042 0.000 2.568 136 H HA 0.376 4.932 4.556 0.001 0.000 0.281 136 H C 1.756 177.063 175.328 -0.035 0.000 1.028 136 H CA 2.021 58.048 56.048 -0.035 0.000 1.199 136 H CB -1.206 28.536 29.762 -0.033 0.000 1.352 136 H HN 1.461 nan 8.280 nan 0.000 0.605 137 E N -2.738 117.435 120.200 -0.044 0.000 2.759 137 E HA -0.070 4.281 4.350 0.001 0.000 0.280 137 E C 0.775 177.349 176.600 -0.043 0.000 1.009 137 E CA 1.707 58.084 56.400 -0.038 0.000 0.849 137 E CB -3.090 26.598 29.700 -0.020 0.000 1.415 137 E HN 1.857 nan 8.360 nan 0.000 0.412 138 K N -0.281 120.078 120.400 -0.067 0.000 2.751 138 K HA 0.535 4.855 4.320 0.001 0.000 0.252 138 K C 0.059 176.595 176.600 -0.106 0.000 1.277 138 K CA 0.432 56.677 56.287 -0.070 0.000 1.226 138 K CB -0.812 31.643 32.500 -0.076 0.000 1.658 138 K HN 0.930 nan 8.250 nan 0.000 0.303 139 c N 1.285 119.844 118.600 -0.067 0.000 2.319 139 c HA 0.878 5.449 4.570 0.001 0.000 0.335 139 c C 0.652 174.748 174.090 0.010 0.000 1.274 139 c CA -0.888 55.407 56.329 -0.057 0.000 1.806 139 c CB 0.366 42.859 42.510 -0.029 0.000 2.329 139 c HN 0.841 nan 8.230 nan 0.000 0.524 140 A N 2.793 125.651 122.820 0.064 0.000 2.435 140 A HA 0.838 5.158 4.320 0.001 0.000 0.304 140 A C -0.011 177.656 177.584 0.139 0.000 1.064 140 A CA -0.325 51.775 52.037 0.105 0.000 0.727 140 A CB 1.088 20.170 19.000 0.137 0.000 1.284 140 A HN 1.007 nan 8.150 nan 0.000 0.415 141 S N 1.236 117.002 115.700 0.111 0.000 2.632 141 S HA 0.697 5.167 4.470 0.001 0.000 0.267 141 S C -0.101 174.569 174.600 0.116 0.000 1.276 141 S CA -0.383 57.885 58.200 0.113 0.000 0.998 141 S CB 0.474 63.726 63.200 0.087 0.000 0.953 141 S HN 0.544 nan 8.310 nan 0.000 0.547 142 I N 1.667 122.304 120.570 0.112 0.000 2.377 142 I HA 0.573 4.744 4.170 0.001 0.000 0.293 142 I C 0.788 176.946 176.117 0.070 0.000 0.987 142 I CA -0.441 60.914 61.300 0.092 0.000 1.185 142 I CB 1.448 39.514 38.000 0.111 0.000 1.341 142 I HN 0.933 nan 8.210 nan 0.000 0.455 143 G N 6.396 115.227 108.800 0.052 0.000 3.105 143 G HA2 0.643 4.604 3.960 0.001 0.000 0.277 143 G HA3 0.643 4.604 3.960 0.001 0.000 0.277 143 G C -0.991 173.928 174.900 0.031 0.000 1.375 143 G CA -0.518 44.610 45.100 0.046 0.000 0.962 143 G HN 0.272 nan 8.290 nan 0.000 0.541 144 I N 1.488 122.077 120.570 0.032 0.000 2.392 144 I HA 0.351 4.522 4.170 0.001 0.000 0.295 144 I C -0.523 175.608 176.117 0.022 0.000 0.985 144 I CA -0.818 60.498 61.300 0.026 0.000 1.221 144 I CB 1.407 39.428 38.000 0.035 0.000 1.366 144 I HN 0.450 nan 8.210 nan 0.000 0.467 145 N N 6.091 124.802 118.700 0.018 0.000 2.448 145 N HA 0.229 4.969 4.740 0.001 0.000 0.279 145 N C -0.838 174.688 175.510 0.025 0.000 1.025 145 N CA -0.570 52.491 53.050 0.018 0.000 0.898 145 N CB 2.047 40.541 38.487 0.013 0.000 1.303 145 N HN 0.583 nan 8.380 nan 0.000 0.495 146 R N 3.001 123.516 120.500 0.025 0.000 2.216 146 R HA 0.079 4.420 4.340 0.001 0.000 0.332 146 R C -0.135 176.180 176.300 0.025 0.000 1.056 146 R CA -0.430 55.688 56.100 0.029 0.000 0.901 146 R CB 0.349 30.657 30.300 0.014 0.000 1.039 146 R HN 0.598 nan 8.270 nan 0.000 0.456 147 D N 2.968 123.396 120.400 0.047 0.000 2.384 147 D HA -0.094 4.546 4.640 0.001 0.000 0.244 147 D C 0.536 176.843 176.300 0.011 0.000 1.251 147 D CA -0.038 53.988 54.000 0.042 0.000 0.961 147 D CB 0.632 41.486 40.800 0.090 0.000 1.116 147 D HN 0.535 nan 8.370 nan 0.000 0.484 148 Q N -0.651 119.154 119.800 0.009 0.000 2.297 148 Q HA -0.145 4.195 4.340 0.001 0.000 0.208 148 Q C 1.702 177.679 176.000 -0.039 0.000 0.981 148 Q CA 2.083 57.879 55.803 -0.011 0.000 0.876 148 Q CB -0.335 28.402 28.738 -0.003 0.000 0.921 148 Q HN 0.689 nan 8.270 nan 0.000 0.446 149 K N -0.123 120.244 120.400 -0.055 0.000 2.387 149 K HA 0.263 4.583 4.320 0.001 0.000 0.198 149 K C 1.078 177.487 176.600 -0.319 0.000 1.022 149 K CA 0.718 56.914 56.287 -0.152 0.000 1.128 149 K CB 0.150 32.575 32.500 -0.124 0.000 0.853 149 K HN 0.401 nan 8.250 nan 0.000 0.523 150 G N -0.675 107.987 108.800 -0.230 0.000 2.179 150 G HA2 -0.174 3.787 3.960 0.001 0.000 0.220 150 G HA3 -0.174 3.787 3.960 0.001 0.000 0.220 150 G C 0.003 174.771 174.900 -0.220 0.000 0.990 150 G CA -0.084 44.882 45.100 -0.225 0.000 0.646 150 G HN 0.429 nan 8.290 nan 0.000 0.517 151 Y N 1.115 121.404 120.300 -0.019 0.000 2.526 151 Y HA 0.467 5.017 4.550 0.001 0.000 0.330 151 Y C 1.504 177.392 175.900 -0.020 0.000 1.156 151 Y CA -0.325 57.762 58.100 -0.021 0.000 1.419 151 Y CB 0.509 38.953 38.460 -0.027 0.000 1.250 151 Y HN 0.087 nan 8.280 nan 0.000 0.540 152 R N 4.084 124.687 120.500 0.171 0.000 2.593 152 R HA 0.218 4.559 4.340 0.001 0.000 0.282 152 R C -0.120 176.216 176.300 0.060 0.000 1.300 152 R CA -0.374 55.778 56.100 0.085 0.000 1.221 152 R CB 0.139 30.479 30.300 0.067 0.000 1.157 152 R HN 0.541 nan 8.270 nan 0.000 0.555 153 R N 1.903 122.430 120.500 0.045 0.000 2.491 153 R HA 0.068 4.409 4.340 0.001 0.000 0.283 153 R C -0.218 176.064 176.300 -0.030 0.000 1.072 153 R CA -0.448 55.647 56.100 -0.008 0.000 1.048 153 R CB 0.601 30.898 30.300 -0.006 0.000 0.983 153 R HN 0.160 nan 8.270 nan 0.000 0.450 154 L N 4.286 125.462 121.223 -0.078 0.000 2.315 154 L HA 0.153 4.494 4.340 0.001 0.000 0.283 154 L C -0.113 176.712 176.870 -0.075 0.000 1.089 154 L CA 0.272 55.062 54.840 -0.083 0.000 0.833 154 L CB 1.200 43.157 42.059 -0.171 0.000 1.170 154 L HN 0.386 nan 8.230 nan 0.000 0.442 155 V N 1.956 121.849 119.914 -0.034 0.000 3.078 155 V HA 0.625 4.746 4.120 0.001 0.000 0.311 155 V C -0.314 175.779 176.094 -0.003 0.000 1.138 155 V CA -1.042 61.241 62.300 -0.029 0.000 1.007 155 V CB 1.962 33.775 31.823 -0.016 0.000 1.045 155 V HN 0.197 nan 8.190 nan 0.000 0.432 156 V N 2.365 122.275 119.914 -0.006 0.000 2.470 156 V HA 0.596 4.716 4.120 0.001 0.000 0.276 156 V C 0.454 176.573 176.094 0.043 0.000 1.040 156 V CA 1.043 63.363 62.300 0.034 0.000 1.008 156 V CB 0.705 32.546 31.823 0.030 0.000 0.990 156 V HN 1.227 nan 8.190 nan 0.000 0.477 157 T N 2.864 117.451 114.554 0.055 0.000 3.579 157 T HA 0.436 4.787 4.350 0.001 0.000 0.360 157 T C 0.377 175.109 174.700 0.053 0.000 1.285 157 T CA 0.248 62.376 62.100 0.047 0.000 1.127 157 T CB 1.590 70.479 68.868 0.035 0.000 1.244 157 T HN 0.811 nan 8.240 nan 0.000 0.476 158 E N 2.191 122.421 120.200 0.050 0.000 2.481 158 E HA 0.143 4.493 4.350 0.001 0.000 0.195 158 E C 1.500 178.124 176.600 0.041 0.000 1.047 158 E CA 1.733 58.162 56.400 0.049 0.000 0.867 158 E CB -1.057 28.671 29.700 0.045 0.000 0.858 158 E HN 0.950 nan 8.360 nan 0.000 0.513 159 D N -1.388 119.034 120.400 0.036 0.000 2.077 159 D HA 0.069 4.710 4.640 0.001 0.000 0.197 159 D C 1.494 177.813 176.300 0.033 0.000 0.983 159 D CA 1.815 55.833 54.000 0.031 0.000 0.841 159 D CB -0.659 40.157 40.800 0.027 0.000 0.992 159 D HN 1.025 nan 8.370 nan 0.000 0.450 160 Y N 0.764 121.084 120.300 0.034 0.000 2.850 160 Y HA 0.631 5.182 4.550 0.001 0.000 0.360 160 Y C -2.578 173.348 175.900 0.044 0.000 1.174 160 Y CA -2.479 55.642 58.100 0.036 0.000 1.373 160 Y CB -0.398 38.081 38.460 0.031 0.000 1.487 160 Y HN 0.218 nan 8.280 nan 0.000 0.553 161 P HA 0.314 nan 4.420 nan 0.000 0.274 161 P C -0.330 177.009 177.300 0.066 0.000 1.231 161 P CA -0.300 62.837 63.100 0.061 0.000 0.790 161 P CB 1.808 33.548 31.700 0.066 0.000 0.951 162 L N 2.135 123.405 121.223 0.077 0.000 2.334 162 L HA 0.460 4.800 4.340 0.001 0.000 0.277 162 L C -0.345 176.590 176.870 0.109 0.000 1.075 162 L CA 0.503 55.397 54.840 0.089 0.000 0.804 162 L CB 0.768 42.883 42.059 0.093 0.000 1.174 162 L HN 0.276 nan 8.230 nan 0.000 0.438 163 T N 5.063 119.684 114.554 0.113 0.000 2.791 163 T HA 0.582 4.932 4.350 0.001 0.000 0.288 163 T C -0.446 174.345 174.700 0.151 0.000 0.999 163 T CA -0.419 61.758 62.100 0.127 0.000 0.952 163 T CB 0.953 69.874 68.868 0.089 0.000 0.938 163 T HN 0.566 nan 8.240 nan 0.000 0.444 164 V N 1.800 121.841 119.914 0.211 0.000 2.975 164 V HA 0.977 5.097 4.120 0.001 0.000 0.318 164 V C 0.034 176.278 176.094 0.251 0.000 1.077 164 V CA -0.995 61.445 62.300 0.232 0.000 1.000 164 V CB 1.484 33.474 31.823 0.278 0.000 1.066 164 V HN 0.686 nan 8.190 nan 0.000 0.452 165 V N 0.435 120.479 119.914 0.217 0.000 3.001 165 V HA 0.749 4.870 4.120 0.001 0.000 0.314 165 V C -0.581 175.630 176.094 0.196 0.000 1.099 165 V CA -0.982 61.444 62.300 0.211 0.000 0.989 165 V CB 1.664 33.578 31.823 0.151 0.000 1.040 165 V HN 0.888 nan 8.190 nan 0.000 0.434 166 L N 2.493 123.809 121.223 0.155 0.000 2.317 166 L HA 0.648 4.988 4.340 0.001 0.000 0.281 166 L C -0.050 176.957 176.870 0.228 0.000 1.024 166 L CA -0.314 54.614 54.840 0.148 0.000 0.810 166 L CB 1.604 43.615 42.059 -0.079 0.000 1.240 166 L HN 0.793 nan 8.230 nan 0.000 0.427 167 K N 2.995 123.578 120.400 0.305 0.000 2.376 167 K HA 0.309 4.630 4.320 0.001 0.000 0.257 167 K C -0.698 176.052 176.600 0.251 0.000 0.939 167 K CA -0.992 55.456 56.287 0.267 0.000 0.809 167 K CB 1.524 34.174 32.500 0.250 0.000 1.121 167 K HN 0.267 nan 8.250 nan 0.000 0.425 168 K N 3.074 123.554 120.400 0.134 0.000 2.472 168 K HA -0.077 4.244 4.320 0.001 0.000 0.280 168 K C -0.706 175.762 176.600 -0.220 0.000 1.028 168 K CA 0.265 56.406 56.287 -0.244 0.000 1.045 168 K CB 0.345 32.775 32.500 -0.117 0.000 0.902 168 K HN 0.538 nan 8.250 nan 0.000 0.478 169 D N 3.639 123.754 120.400 -0.476 0.000 2.317 169 D HA 0.197 4.837 4.640 0.001 0.000 0.252 169 D C -0.181 175.988 176.300 -0.218 0.000 1.174 169 D CA 0.176 53.935 54.000 -0.401 0.000 0.866 169 D CB 0.695 41.067 40.800 -0.713 0.000 1.127 169 D HN 0.613 nan 8.370 nan 0.000 0.467 170 E N 0.000 120.156 120.200 -0.073 0.000 2.725 170 E HA 0.000 4.350 4.350 0.001 0.000 0.291 170 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 170 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440