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 2flr_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGXXXXXX XXXXXXXXXX XXXDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSVQAVIPS RTVNRKSTDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.733 174.700 0.056 0.000 1.109 6 T CA 0.000 62.127 62.100 0.046 0.000 1.349 6 T CB 0.000 68.894 68.868 0.044 0.000 0.612 7 V N -1.172 118.794 119.914 0.085 0.000 2.864 7 V HA 1.047 5.165 4.120 -0.003 0.000 0.314 7 V C -0.042 176.129 176.094 0.128 0.000 1.073 7 V CA -1.011 61.351 62.300 0.104 0.000 0.956 7 V CB 1.342 33.249 31.823 0.140 0.000 1.023 7 V HN 1.444 nan 8.190 nan 0.000 0.435 8 A N 2.712 125.587 122.820 0.093 0.000 2.293 8 A HA 0.938 5.256 4.320 -0.003 0.000 0.302 8 A C 0.588 178.221 177.584 0.083 0.000 1.119 8 A CA -0.121 51.940 52.037 0.040 0.000 0.823 8 A CB 0.841 19.812 19.000 -0.048 0.000 1.097 8 A HN 2.236 nan 8.150 nan 0.000 0.491 9 A N 0.154 122.936 122.820 -0.065 0.000 2.327 9 A HA 0.675 4.993 4.320 -0.003 0.000 0.255 9 A C -0.238 177.319 177.584 -0.045 0.000 1.099 9 A CA 0.307 52.238 52.037 -0.177 0.000 0.801 9 A CB -0.024 18.632 19.000 -0.572 0.000 1.062 9 A HN 1.800 nan 8.150 nan 0.000 0.496 10 Y N -3.279 116.995 120.300 -0.044 0.000 2.705 10 Y HA 0.556 5.104 4.550 -0.003 0.000 0.332 10 Y C -0.157 175.738 175.900 -0.009 0.000 1.221 10 Y CA -1.691 56.384 58.100 -0.041 0.000 1.059 10 Y CB 0.239 38.684 38.460 -0.025 0.000 1.298 10 Y HN 0.619 nan 8.280 nan 0.000 0.459 11 N N -0.105 118.731 118.700 0.226 0.000 2.714 11 N HA -0.178 4.560 4.740 -0.003 0.000 0.252 11 N C -1.522 173.999 175.510 0.019 0.000 1.014 11 N CA 0.754 53.881 53.050 0.128 0.000 0.735 11 N CB -1.197 37.403 38.487 0.188 0.000 0.924 11 N HN 0.654 nan 8.380 nan 0.000 0.540 12 L N 0.292 121.510 121.223 -0.009 0.000 2.433 12 L HA 0.192 4.530 4.340 -0.003 0.000 0.275 12 L C 0.994 177.805 176.870 -0.098 0.000 1.128 12 L CA 0.849 55.640 54.840 -0.082 0.000 0.875 12 L CB 0.578 42.532 42.059 -0.175 0.000 1.171 12 L HN 0.092 nan 8.230 nan 0.000 0.463 13 T N 1.447 115.920 114.554 -0.136 0.000 2.932 13 T HA 0.501 4.849 4.350 -0.003 0.000 0.289 13 T C -1.058 173.495 174.700 -0.245 0.000 1.039 13 T CA -0.419 61.626 62.100 -0.092 0.000 1.024 13 T CB 0.981 69.832 68.868 -0.029 0.000 1.090 13 T HN 0.308 nan 8.240 nan 0.000 0.496 14 W N 2.215 123.461 121.300 -0.089 0.000 2.361 14 W HA 0.500 5.158 4.660 -0.003 0.000 0.314 14 W C -0.058 176.333 176.519 -0.213 0.000 1.041 14 W CA -0.877 56.320 57.345 -0.246 0.000 1.241 14 W CB 1.046 30.224 29.460 -0.471 0.000 1.279 14 W HN 0.061 nan 8.180 nan 0.000 0.436 15 K N 2.837 123.228 120.400 -0.015 0.000 2.293 15 K HA 0.528 4.846 4.320 -0.003 0.000 0.267 15 K C -0.683 175.902 176.600 -0.026 0.000 1.010 15 K CA -0.603 55.676 56.287 -0.013 0.000 0.875 15 K CB 1.877 34.357 32.500 -0.034 0.000 1.106 15 K HN 0.297 nan 8.250 nan 0.000 0.450 16 S N 1.727 117.426 115.700 -0.002 0.000 2.614 16 S HA 0.615 5.083 4.470 -0.003 0.000 0.288 16 S C -1.213 173.399 174.600 0.019 0.000 1.137 16 S CA -0.390 57.822 58.200 0.020 0.000 0.992 16 S CB 0.991 64.233 63.200 0.070 0.000 1.026 16 S HN 0.464 nan 8.310 nan 0.000 0.486 17 T N 4.003 118.558 114.554 0.003 0.000 2.916 17 T HA 0.397 4.746 4.350 -0.003 0.000 0.298 17 T C -0.105 174.585 174.700 -0.018 0.000 1.031 17 T CA -0.737 61.350 62.100 -0.022 0.000 0.993 17 T CB 1.249 70.115 68.868 -0.004 0.000 1.045 17 T HN 0.681 nan 8.240 nan 0.000 0.454 18 N N 0.993 119.665 118.700 -0.047 0.000 2.677 18 N HA -0.229 4.509 4.740 -0.003 0.000 0.249 18 N C 0.044 175.696 175.510 0.237 0.000 1.073 18 N CA 0.862 53.952 53.050 0.067 0.000 0.737 18 N CB -1.218 37.337 38.487 0.112 0.000 0.999 18 N HN 0.770 nan 8.380 nan 0.000 0.543 19 F N -4.686 115.351 119.950 0.145 0.000 2.544 19 F HA -0.314 4.211 4.527 -0.003 0.000 0.389 19 F C 0.938 176.821 175.800 0.138 0.000 0.588 19 F CA 1.059 59.155 58.000 0.160 0.000 1.461 19 F CB -1.312 37.767 39.000 0.132 0.000 1.995 19 F HN 0.061 nan 8.300 nan 0.000 0.282 20 K N 2.315 122.837 120.400 0.203 0.000 2.363 20 K HA 0.385 4.703 4.320 -0.003 0.000 0.289 20 K C -0.319 176.347 176.600 0.110 0.000 1.063 20 K CA 0.565 56.938 56.287 0.144 0.000 0.967 20 K CB 0.420 32.973 32.500 0.088 0.000 0.987 20 K HN 0.132 nan 8.250 nan 0.000 0.473 21 T N 5.940 120.565 114.554 0.118 0.000 2.779 21 T HA 0.523 4.871 4.350 -0.003 0.000 0.280 21 T C -0.184 174.545 174.700 0.047 0.000 0.987 21 T CA -0.610 61.531 62.100 0.068 0.000 0.966 21 T CB 0.383 69.318 68.868 0.113 0.000 0.933 21 T HN 0.432 nan 8.240 nan 0.000 0.442 22 I N 3.244 123.811 120.570 -0.004 0.000 2.582 22 I HA 0.445 4.613 4.170 -0.003 0.000 0.292 22 I C -0.957 175.080 176.117 -0.133 0.000 1.066 22 I CA -1.199 60.075 61.300 -0.043 0.000 1.053 22 I CB 2.246 40.219 38.000 -0.046 0.000 1.241 22 I HN 0.372 nan 8.210 nan 0.000 0.421 23 L N 5.954 127.062 121.223 -0.193 0.000 2.307 23 L HA 0.521 4.859 4.340 -0.003 0.000 0.282 23 L C -0.487 176.342 176.870 -0.069 0.000 1.051 23 L CA 0.418 55.039 54.840 -0.365 0.000 0.804 23 L CB 0.994 42.749 42.059 -0.507 0.000 1.197 23 L HN 0.566 nan 8.230 nan 0.000 0.431 24 E N 3.400 123.550 120.200 -0.084 0.000 2.369 24 E HA 0.584 4.932 4.350 -0.003 0.000 0.270 24 E C -1.780 174.845 176.600 0.042 0.000 0.909 24 E CA -0.521 55.784 56.400 -0.159 0.000 0.775 24 E CB 2.260 31.834 29.700 -0.210 0.000 1.270 24 E HN 0.689 nan 8.360 nan 0.000 0.445 25 W N 0.139 121.252 121.300 -0.311 0.000 2.803 25 W HA 0.555 5.213 4.660 -0.003 0.000 0.424 25 W C -1.332 174.939 176.519 -0.415 0.000 1.092 25 W CA -0.644 56.476 57.345 -0.375 0.000 1.184 25 W CB 0.631 29.821 29.460 -0.450 0.000 1.470 25 W HN 0.306 nan 8.180 nan 0.000 0.598 26 E N 0.875 120.881 120.200 -0.324 0.000 2.445 26 E HA 0.511 4.859 4.350 -0.003 0.000 0.273 26 E C -2.502 173.789 176.600 -0.515 0.000 0.961 26 E CA -2.139 53.910 56.400 -0.586 0.000 0.807 26 E CB 3.127 32.228 29.700 -0.998 0.000 1.362 26 E HN 0.101 nan 8.360 nan 0.000 0.453 27 P HA 0.202 nan 4.420 nan 0.000 0.293 27 P C -0.991 176.335 177.300 0.043 0.000 1.304 27 P CA -0.610 62.429 63.100 -0.101 0.000 0.767 27 P CB 0.657 32.423 31.700 0.110 0.000 1.247 28 K N 1.226 121.648 120.400 0.037 0.000 2.276 28 K HA 0.322 4.640 4.320 -0.003 0.000 0.285 28 K C -1.944 174.722 176.600 0.110 0.000 1.062 28 K CA -2.206 54.109 56.287 0.046 0.000 0.918 28 K CB -0.695 31.806 32.500 0.002 0.000 1.055 28 K HN 0.331 nan 8.250 nan 0.000 0.477 29 P HA 0.032 nan 4.420 nan 0.000 0.271 29 P C -0.836 176.480 177.300 0.026 0.000 1.216 29 P CA -0.305 62.838 63.100 0.072 0.000 0.771 29 P CB 0.871 32.514 31.700 -0.095 0.000 0.864 30 V N 4.394 124.323 119.914 0.025 0.000 2.284 30 V HA 0.180 4.298 4.120 -0.003 0.000 0.274 30 V C 0.526 176.623 176.094 0.005 0.000 1.023 30 V CA -0.401 61.911 62.300 0.020 0.000 0.808 30 V CB -0.499 31.346 31.823 0.036 0.000 1.035 30 V HN 0.688 nan 8.190 nan 0.000 0.445 31 N N 2.575 121.272 118.700 -0.004 0.000 2.818 31 N HA -0.203 4.535 4.740 -0.003 0.000 0.250 31 N C 0.016 175.516 175.510 -0.016 0.000 1.108 31 N CA 1.235 54.281 53.050 -0.005 0.000 0.745 31 N CB -0.709 37.781 38.487 0.005 0.000 1.104 31 N HN 0.969 nan 8.380 nan 0.000 0.557 32 Q N -1.670 118.097 119.800 -0.054 0.000 2.553 32 Q HA 0.796 5.134 4.340 -0.003 0.000 0.293 32 Q C -0.898 174.995 176.000 -0.179 0.000 1.038 32 Q CA -1.101 54.649 55.803 -0.088 0.000 0.777 32 Q CB 2.198 30.867 28.738 -0.114 0.000 1.487 32 Q HN 0.053 nan 8.270 nan 0.000 0.426 33 V N -2.383 117.460 119.914 -0.118 0.000 3.141 33 V HA 0.724 4.842 4.120 -0.003 0.000 0.312 33 V C -1.497 174.576 176.094 -0.035 0.000 1.157 33 V CA -0.889 61.379 62.300 -0.053 0.000 1.041 33 V CB 1.562 33.514 31.823 0.215 0.000 1.071 33 V HN 0.835 nan 8.190 nan 0.000 0.441 34 Y N -1.031 119.492 120.300 0.373 0.000 2.512 34 Y HA 0.827 5.375 4.550 -0.003 0.000 0.348 34 Y C 0.241 176.292 175.900 0.251 0.000 0.990 34 Y CA -0.727 57.539 58.100 0.277 0.000 1.033 34 Y CB 2.576 41.163 38.460 0.210 0.000 1.259 34 Y HN 0.769 nan 8.280 nan 0.000 0.461 35 T N 1.902 116.681 114.554 0.376 0.000 2.900 35 T HA 0.685 5.033 4.350 -0.003 0.000 0.295 35 T C -1.058 173.677 174.700 0.058 0.000 1.044 35 T CA -0.677 61.496 62.100 0.121 0.000 0.995 35 T CB 1.835 70.735 68.868 0.053 0.000 1.072 35 T HN 0.331 nan 8.240 nan 0.000 0.473 36 V N 2.280 122.134 119.914 -0.100 0.000 2.769 36 V HA 0.573 4.691 4.120 -0.003 0.000 0.312 36 V C -0.443 175.635 176.094 -0.026 0.000 1.058 36 V CA -0.762 61.450 62.300 -0.146 0.000 0.952 36 V CB 1.982 33.669 31.823 -0.227 0.000 1.019 36 V HN 0.795 nan 8.190 nan 0.000 0.445 37 Q N 2.530 122.357 119.800 0.046 0.000 2.347 37 Q HA 0.664 5.002 4.340 -0.003 0.000 0.271 37 Q C -1.398 174.806 176.000 0.340 0.000 1.064 37 Q CA -0.462 55.469 55.803 0.214 0.000 0.800 37 Q CB 3.156 32.060 28.738 0.277 0.000 1.304 37 Q HN 0.733 nan 8.270 nan 0.000 0.438 38 I N 1.228 122.040 120.570 0.403 0.000 2.689 38 I HA 0.675 4.843 4.170 -0.003 0.000 0.299 38 I C -1.028 175.290 176.117 0.334 0.000 1.059 38 I CA -0.305 61.252 61.300 0.428 0.000 1.055 38 I CB 1.916 40.115 38.000 0.332 0.000 1.243 38 I HN 0.855 nan 8.210 nan 0.000 0.425 39 S N 3.075 118.847 115.700 0.121 0.000 2.752 39 S HA 0.696 5.164 4.470 -0.003 0.000 0.284 39 S C -0.638 173.842 174.600 -0.200 0.000 1.189 39 S CA -0.495 57.549 58.200 -0.260 0.000 0.835 39 S CB 1.713 64.229 63.200 -1.141 0.000 1.192 39 S HN 0.729 nan 8.310 nan 0.000 0.506 40 T N -1.062 113.293 114.554 -0.331 0.000 2.949 40 T HA 0.569 4.917 4.350 -0.003 0.000 0.287 40 T C 0.654 175.157 174.700 -0.329 0.000 1.034 40 T CA -1.018 60.855 62.100 -0.378 0.000 1.018 40 T CB 1.101 69.731 68.868 -0.398 0.000 1.135 40 T HN 0.462 nan 8.240 nan 0.000 0.532 41 K N 0.688 120.937 120.400 -0.252 0.000 2.160 41 K HA -0.030 4.288 4.320 -0.003 0.000 0.206 41 K C 1.506 177.997 176.600 -0.181 0.000 1.047 41 K CA 1.167 57.344 56.287 -0.184 0.000 0.930 41 K CB -0.500 31.926 32.500 -0.122 0.000 0.720 41 K HN 0.593 nan 8.250 nan 0.000 0.450 42 S N -0.229 115.360 115.700 -0.185 0.000 2.650 42 S HA 0.219 4.687 4.470 -0.003 0.000 0.240 42 S C 0.525 175.024 174.600 -0.169 0.000 1.007 42 S CA -0.333 57.779 58.200 -0.148 0.000 0.984 42 S CB 1.155 64.290 63.200 -0.108 0.000 0.910 42 S HN 0.337 nan 8.310 nan 0.000 0.509 43 G N 0.836 109.494 108.800 -0.237 0.000 2.491 43 G HA2 0.507 4.465 3.960 -0.003 0.000 0.327 43 G HA3 0.507 4.465 3.960 -0.003 0.000 0.327 43 G C -1.004 173.727 174.900 -0.281 0.000 1.189 43 G CA -0.575 44.400 45.100 -0.208 0.000 0.956 43 G HN 0.108 nan 8.290 nan 0.000 0.491 44 D N -0.531 119.770 120.400 -0.165 0.000 2.344 44 D HA 0.130 4.768 4.640 -0.003 0.000 0.244 44 D C -0.362 175.867 176.300 -0.118 0.000 1.134 44 D CA 0.313 54.248 54.000 -0.109 0.000 0.930 44 D CB 1.121 41.935 40.800 0.022 0.000 1.175 44 D HN 0.331 nan 8.370 nan 0.000 0.437 45 W N 0.974 122.305 121.300 0.052 0.000 2.238 45 W HA 0.204 4.863 4.660 -0.002 0.000 0.321 45 W C 1.046 177.609 176.519 0.074 0.000 1.293 45 W CA -0.412 56.975 57.345 0.069 0.000 1.204 45 W CB 0.602 30.104 29.460 0.069 0.000 1.167 45 W HN -0.012 nan 8.180 nan 0.000 0.553 46 K N 2.209 122.804 120.400 0.324 0.000 2.292 46 K HA 0.468 4.786 4.320 -0.003 0.000 0.257 46 K C -0.452 176.265 176.600 0.194 0.000 0.940 46 K CA -0.484 55.934 56.287 0.219 0.000 0.811 46 K CB 1.081 33.682 32.500 0.170 0.000 1.120 46 K HN 0.385 nan 8.250 nan 0.000 0.428 47 S N 3.000 118.794 115.700 0.157 0.000 2.585 47 S HA 0.473 4.941 4.470 -0.003 0.000 0.277 47 S C -0.731 173.683 174.600 -0.310 0.000 1.241 47 S CA -0.766 57.428 58.200 -0.011 0.000 1.041 47 S CB 0.981 64.250 63.200 0.116 0.000 0.987 47 S HN 0.486 nan 8.310 nan 0.000 0.512 48 K N -0.182 119.840 120.400 -0.631 0.000 2.499 48 K HA 0.377 4.695 4.320 -0.003 0.000 0.277 48 K C -0.645 175.456 176.600 -0.831 0.000 1.025 48 K CA -0.928 54.933 56.287 -0.710 0.000 0.900 48 K CB 0.880 33.246 32.500 -0.223 0.000 1.494 48 K HN 0.752 nan 8.250 nan 0.000 0.442 49 c N 1.708 120.021 118.600 -0.477 0.000 3.267 49 c HA -0.159 4.409 4.570 -0.003 0.000 0.260 49 c C 0.337 174.318 174.090 -0.182 0.000 1.396 49 c CA -0.080 56.151 56.329 -0.164 0.000 2.176 49 c CB -3.107 39.412 42.510 0.015 0.000 1.417 49 c HN 0.481 nan 8.230 nan 0.000 0.517 50 F N -0.316 119.630 119.950 -0.006 0.000 2.608 50 F HA 0.267 4.791 4.527 -0.004 0.000 0.380 50 F C 1.237 177.018 175.800 -0.031 0.000 1.083 50 F CA 0.187 58.082 58.000 -0.174 0.000 1.266 50 F CB -0.124 38.802 39.000 -0.124 0.000 1.076 50 F HN 0.483 nan 8.300 nan 0.000 0.574 51 Y N 0.323 120.766 120.300 0.239 0.000 2.953 51 Y HA -0.289 4.259 4.550 -0.003 0.000 0.216 51 Y C 0.880 176.878 175.900 0.162 0.000 1.125 51 Y CA 0.711 58.908 58.100 0.162 0.000 0.882 51 Y CB -2.142 36.339 38.460 0.036 0.000 1.148 51 Y HN 0.693 nan 8.280 nan 0.000 0.479 52 T N -0.868 113.862 114.554 0.293 0.000 2.862 52 T HA 0.501 4.849 4.350 -0.003 0.000 0.276 52 T C 1.262 176.100 174.700 0.230 0.000 0.974 52 T CA 0.101 62.347 62.100 0.243 0.000 0.966 52 T CB 1.127 70.142 68.868 0.245 0.000 1.072 52 T HN 0.443 nan 8.240 nan 0.000 0.538 53 T N -1.135 113.522 114.554 0.172 0.000 3.003 53 T HA 0.295 4.643 4.350 -0.003 0.000 0.261 53 T C 0.095 174.881 174.700 0.142 0.000 1.003 53 T CA -0.428 61.745 62.100 0.122 0.000 0.917 53 T CB 0.007 68.911 68.868 0.060 0.000 1.084 53 T HN 0.475 nan 8.240 nan 0.000 0.522 54 D N 3.119 123.595 120.400 0.125 0.000 2.369 54 D HA 0.323 4.961 4.640 -0.003 0.000 0.241 54 D C 0.917 177.127 176.300 -0.151 0.000 1.271 54 D CA 0.380 54.365 54.000 -0.025 0.000 0.942 54 D CB 0.739 41.506 40.800 -0.055 0.000 1.129 54 D HN 0.367 nan 8.370 nan 0.000 0.476 55 T N -3.159 111.039 114.554 -0.593 0.000 3.380 55 T HA 0.356 4.704 4.350 -0.003 0.000 0.289 55 T C -0.204 173.345 174.700 -1.917 0.000 1.012 55 T CA -0.742 60.439 62.100 -1.533 0.000 0.944 55 T CB -0.486 67.807 68.868 -0.959 0.000 1.172 55 T HN 0.515 nan 8.240 nan 0.000 0.502 56 E N -0.564 118.830 120.200 -1.343 0.000 2.392 56 E HA 0.635 4.983 4.350 -0.003 0.000 0.279 56 E C -1.809 174.689 176.600 -0.170 0.000 0.964 56 E CA -1.270 54.713 56.400 -0.695 0.000 0.777 56 E CB 1.587 31.073 29.700 -0.356 0.000 1.249 56 E HN 0.135 nan 8.360 nan 0.000 0.449 57 c N 2.248 120.909 118.600 0.102 0.000 2.599 57 c HA 0.386 4.954 4.570 -0.003 0.000 0.354 57 c C -1.233 172.885 174.090 0.046 0.000 1.092 57 c CA -0.565 55.849 56.329 0.142 0.000 1.280 57 c CB 0.525 43.156 42.510 0.202 0.000 1.829 57 c HN 0.892 nan 8.230 nan 0.000 0.454 58 D N 3.686 124.106 120.400 0.034 0.000 2.371 58 D HA 0.292 4.930 4.640 -0.003 0.000 0.256 58 D C 0.577 176.904 176.300 0.046 0.000 1.193 58 D CA 0.200 54.221 54.000 0.034 0.000 0.881 58 D CB 0.697 41.521 40.800 0.041 0.000 1.143 58 D HN 0.648 nan 8.370 nan 0.000 0.473 59 L N 2.956 124.216 121.223 0.060 0.000 2.858 59 L HA 0.080 4.418 4.340 -0.003 0.000 0.251 59 L C 1.993 178.913 176.870 0.084 0.000 1.149 59 L CA -0.188 54.700 54.840 0.080 0.000 0.955 59 L CB 0.027 42.167 42.059 0.135 0.000 1.289 59 L HN 0.398 nan 8.230 nan 0.000 0.542 60 T N 0.112 114.723 114.554 0.096 0.000 2.564 60 T HA -0.301 4.047 4.350 -0.003 0.000 0.264 60 T C 1.339 176.093 174.700 0.090 0.000 1.100 60 T CA 2.243 64.414 62.100 0.119 0.000 1.171 60 T CB -0.301 68.648 68.868 0.135 0.000 0.863 60 T HN 0.400 nan 8.240 nan 0.000 0.430 61 D N 0.753 121.202 120.400 0.081 0.000 2.157 61 D HA -0.158 4.480 4.640 -0.003 0.000 0.191 61 D C 2.222 178.551 176.300 0.049 0.000 1.004 61 D CA 1.333 55.370 54.000 0.062 0.000 0.854 61 D CB -0.163 40.675 40.800 0.064 0.000 0.936 61 D HN 0.466 nan 8.370 nan 0.000 0.446 62 E N 0.689 120.916 120.200 0.045 0.000 2.021 62 E HA -0.091 4.257 4.350 -0.003 0.000 0.189 62 E C 2.516 179.093 176.600 -0.039 0.000 0.980 62 E CA 0.305 56.730 56.400 0.042 0.000 0.803 62 E CB -0.634 29.104 29.700 0.063 0.000 0.766 62 E HN 0.478 nan 8.360 nan 0.000 0.449 63 I N 0.182 120.628 120.570 -0.207 0.000 2.454 63 I HA -0.165 4.003 4.170 -0.003 0.000 0.254 63 I C 2.090 178.170 176.117 -0.061 0.000 1.156 63 I CA 1.036 62.057 61.300 -0.465 0.000 1.433 63 I CB -0.921 36.855 38.000 -0.374 0.000 1.082 63 I HN -0.031 nan 8.210 nan 0.000 0.432 64 V N -1.806 118.115 119.914 0.013 0.000 3.510 64 V HA 0.071 4.189 4.120 -0.003 0.000 0.270 64 V C 2.187 178.277 176.094 -0.007 0.000 1.201 64 V CA 0.877 63.175 62.300 -0.004 0.000 1.166 64 V CB -1.386 30.446 31.823 0.013 0.000 0.825 64 V HN 0.419 nan 8.190 nan 0.000 0.484 65 K N 0.634 121.060 120.400 0.044 0.000 2.057 65 K HA -0.034 4.284 4.320 -0.003 0.000 0.206 65 K C 0.719 177.351 176.600 0.053 0.000 1.050 65 K CA 1.490 57.805 56.287 0.047 0.000 0.935 65 K CB 0.036 32.586 32.500 0.082 0.000 0.715 65 K HN 0.465 nan 8.250 nan 0.000 0.439 66 D N 0.124 120.611 120.400 0.144 0.000 2.429 66 D HA 0.021 4.659 4.640 -0.003 0.000 0.255 66 D C 0.739 177.148 176.300 0.181 0.000 1.257 66 D CA -0.135 53.928 54.000 0.104 0.000 0.890 66 D CB 1.240 42.078 40.800 0.063 0.000 1.267 66 D HN -0.090 nan 8.370 nan 0.000 0.521 67 V N 1.249 121.207 119.914 0.074 0.000 2.794 67 V HA -0.160 3.958 4.120 -0.003 0.000 0.260 67 V C 1.553 177.760 176.094 0.188 0.000 1.103 67 V CA 1.225 63.616 62.300 0.153 0.000 1.125 67 V CB -0.583 31.227 31.823 -0.021 0.000 0.702 67 V HN 0.256 nan 8.190 nan 0.000 0.494 68 K N -0.410 120.013 120.400 0.039 0.000 2.404 68 K HA 0.163 4.481 4.320 -0.003 0.000 0.194 68 K C 0.886 177.447 176.600 -0.065 0.000 1.023 68 K CA -0.133 56.127 56.287 -0.047 0.000 1.094 68 K CB 0.093 32.468 32.500 -0.208 0.000 0.841 68 K HN 0.521 nan 8.250 nan 0.000 0.523 69 Q N 0.639 120.397 119.800 -0.071 0.000 2.318 69 Q HA 0.139 4.477 4.340 -0.003 0.000 0.222 69 Q C -0.219 175.615 176.000 -0.276 0.000 1.003 69 Q CA 0.479 56.108 55.803 -0.289 0.000 0.936 69 Q CB 1.244 29.616 28.738 -0.610 0.000 1.204 69 Q HN -0.096 nan 8.270 nan 0.000 0.524 70 T N 2.047 116.394 114.554 -0.345 0.000 2.809 70 T HA 0.441 4.789 4.350 -0.003 0.000 0.296 70 T C -0.838 173.718 174.700 -0.240 0.000 1.015 70 T CA -0.338 61.653 62.100 -0.181 0.000 0.954 70 T CB -0.029 68.762 68.868 -0.128 0.000 0.950 70 T HN 0.198 nan 8.240 nan 0.000 0.450 71 Y N 2.269 122.525 120.300 -0.073 0.000 2.403 71 Y HA 0.666 5.214 4.550 -0.003 0.000 0.323 71 Y C 0.217 176.166 175.900 0.081 0.000 1.226 71 Y CA -1.458 56.644 58.100 0.003 0.000 1.235 71 Y CB 0.834 39.328 38.460 0.058 0.000 1.248 71 Y HN 0.281 nan 8.280 nan 0.000 0.489 72 L N 1.359 122.784 121.223 0.336 0.000 2.388 72 L HA 0.902 5.240 4.340 -0.003 0.000 0.264 72 L C -1.240 175.967 176.870 0.562 0.000 0.998 72 L CA -0.673 54.415 54.840 0.413 0.000 0.817 72 L CB 1.825 44.052 42.059 0.280 0.000 1.338 72 L HN 0.798 nan 8.230 nan 0.000 0.414 73 A N 4.117 127.269 122.820 0.552 0.000 2.566 73 A HA 0.945 5.263 4.320 -0.003 0.000 0.292 73 A C -1.320 176.337 177.584 0.121 0.000 1.112 73 A CA -0.705 51.555 52.037 0.372 0.000 0.707 73 A CB 2.062 21.182 19.000 0.199 0.000 1.302 73 A HN 0.779 nan 8.150 nan 0.000 0.409 74 R N -0.244 120.202 120.500 -0.090 0.000 2.740 74 R HA 0.777 5.115 4.340 -0.003 0.000 0.273 74 R C -1.827 174.159 176.300 -0.524 0.000 0.998 74 R CA -0.837 55.064 56.100 -0.332 0.000 0.900 74 R CB 1.779 31.790 30.300 -0.483 0.000 1.223 74 R HN 0.352 nan 8.270 nan 0.000 0.466 75 V N 2.210 121.733 119.914 -0.653 0.000 2.495 75 V HA 0.491 4.609 4.120 -0.003 0.000 0.298 75 V C -0.935 174.788 176.094 -0.619 0.000 1.031 75 V CA -0.607 61.253 62.300 -0.734 0.000 0.871 75 V CB 1.260 32.367 31.823 -1.193 0.000 0.988 75 V HN 0.530 nan 8.190 nan 0.000 0.432 76 F N 1.593 121.383 119.950 -0.268 0.000 2.432 76 F HA 0.617 5.142 4.527 -0.004 0.000 0.329 76 F C 0.749 176.370 175.800 -0.297 0.000 1.076 76 F CA -0.261 57.554 58.000 -0.308 0.000 1.018 76 F CB 2.030 40.751 39.000 -0.465 0.000 1.201 76 F HN 0.353 nan 8.300 nan 0.000 0.489 77 S N 1.711 117.312 115.700 -0.166 0.000 2.478 77 S HA 0.622 5.090 4.470 -0.003 0.000 0.312 77 S C -1.542 172.874 174.600 -0.306 0.000 1.094 77 S CA -0.642 57.522 58.200 -0.060 0.000 1.081 77 S CB 0.580 63.844 63.200 0.107 0.000 1.007 77 S HN 0.392 nan 8.310 nan 0.000 0.475 78 Y N 2.301 122.670 120.300 0.114 0.000 2.462 78 Y HA 0.495 5.043 4.550 -0.003 0.000 0.346 78 Y C -2.404 173.513 175.900 0.029 0.000 0.976 78 Y CA -2.729 55.432 58.100 0.103 0.000 1.044 78 Y CB 1.148 39.700 38.460 0.153 0.000 1.230 78 Y HN 0.396 nan 8.280 nan 0.000 0.455 79 P HA 0.110 nan 4.420 nan 0.000 0.269 79 P C -0.713 176.632 177.300 0.075 0.000 1.209 79 P CA -0.069 63.079 63.100 0.081 0.000 0.776 79 P CB 0.944 32.681 31.700 0.061 0.000 0.876 80 A N 1.790 124.629 122.820 0.031 0.000 2.366 80 A HA 0.562 4.880 4.320 -0.003 0.000 0.272 80 A C 1.314 178.890 177.584 -0.013 0.000 1.135 80 A CA 0.613 52.654 52.037 0.007 0.000 0.804 80 A CB -0.714 18.285 19.000 -0.001 0.000 1.064 80 A HN 0.823 nan 8.150 nan 0.000 0.499 81 G N 1.910 110.683 108.800 -0.045 0.000 2.850 81 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.207 81 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.207 81 G C 0.428 175.290 174.900 -0.063 0.000 1.302 81 G CA 0.373 45.442 45.100 -0.051 0.000 0.832 81 G HN 1.238 nan 8.290 nan 0.000 0.543 82 N N 1.191 119.872 118.700 -0.031 0.000 3.194 82 N HA 0.494 5.232 4.740 -0.003 0.000 0.271 82 N C 1.089 176.595 175.510 -0.006 0.000 1.308 82 N CA 0.326 53.362 53.050 -0.024 0.000 1.042 82 N CB 0.969 39.461 38.487 0.009 0.000 1.310 82 N HN 0.234 nan 8.380 nan 0.000 0.502 83 V N 1.156 121.002 119.914 -0.113 0.000 3.383 83 V HA -0.039 4.079 4.120 -0.003 0.000 0.272 83 V C 0.813 176.865 176.094 -0.069 0.000 1.181 83 V CA 1.160 63.336 62.300 -0.208 0.000 1.171 83 V CB -0.372 31.052 31.823 -0.666 0.000 0.800 83 V HN 0.534 nan 8.190 nan 0.000 0.515 84 E N -0.674 119.517 120.200 -0.014 0.000 2.437 84 E HA 0.207 4.555 4.350 -0.003 0.000 0.195 84 E C 0.501 177.151 176.600 0.084 0.000 1.029 84 E CA -0.029 56.389 56.400 0.029 0.000 0.948 84 E CB 0.671 30.365 29.700 -0.010 0.000 1.082 84 E HN 0.312 nan 8.360 nan 0.000 0.456 85 S N 0.851 116.634 115.700 0.138 0.000 2.499 85 S HA 0.293 4.761 4.470 -0.003 0.000 0.275 85 S C -0.032 174.658 174.600 0.149 0.000 1.257 85 S CA 0.071 58.344 58.200 0.121 0.000 1.050 85 S CB 1.006 64.275 63.200 0.116 0.000 0.937 85 S HN 0.124 nan 8.310 nan 0.000 0.490 86 T N 2.517 117.133 114.554 0.103 0.000 2.916 86 T HA 0.764 5.112 4.350 -0.003 0.000 0.292 86 T C 0.085 174.830 174.700 0.074 0.000 1.064 86 T CA -0.406 61.752 62.100 0.096 0.000 1.011 86 T CB 1.330 70.246 68.868 0.080 0.000 1.152 86 T HN 0.671 nan 8.240 nan 0.000 0.510 87 G N 0.403 109.246 108.800 0.071 0.000 2.537 87 G HA2 0.478 4.436 3.960 -0.003 0.000 0.323 87 G HA3 0.478 4.436 3.960 -0.003 0.000 0.323 87 G C 1.073 176.001 174.900 0.046 0.000 1.207 87 G CA -0.082 45.049 45.100 0.052 0.000 0.976 87 G HN 0.816 nan 8.290 nan 0.000 0.487 88 S N -0.007 115.714 115.700 0.035 0.000 2.570 88 S HA -0.365 4.103 4.470 -0.003 0.000 0.300 88 S C 1.974 176.594 174.600 0.033 0.000 1.224 88 S CA 2.160 60.377 58.200 0.030 0.000 1.103 88 S CB -0.397 62.817 63.200 0.023 0.000 1.009 88 S HN 1.284 nan 8.310 nan 0.000 0.458 89 A N 0.322 123.166 122.820 0.041 0.000 2.532 89 A HA 0.583 4.901 4.320 -0.003 0.000 0.273 89 A C 1.410 179.023 177.584 0.049 0.000 1.342 89 A CA 0.427 52.490 52.037 0.044 0.000 0.929 89 A CB -0.989 18.041 19.000 0.051 0.000 1.051 89 A HN 1.192 nan 8.150 nan 0.000 0.521 90 G N -0.029 108.799 108.800 0.046 0.000 2.337 90 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.290 90 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.290 90 G C -0.091 174.842 174.900 0.054 0.000 1.003 90 G CA 0.999 46.126 45.100 0.046 0.000 0.825 90 G HN 0.695 nan 8.290 nan 0.000 0.509 91 E N 0.038 120.283 120.200 0.075 0.000 2.336 91 E HA 0.431 4.779 4.350 -0.003 0.000 0.267 91 E C -2.622 174.059 176.600 0.135 0.000 0.906 91 E CA -2.333 54.122 56.400 0.092 0.000 0.781 91 E CB 2.528 32.294 29.700 0.110 0.000 1.261 91 E HN 0.118 nan 8.360 nan 0.000 0.436 92 P HA 0.027 nan 4.420 nan 0.000 0.271 92 P C -0.434 177.060 177.300 0.322 0.000 1.216 92 P CA -0.477 62.748 63.100 0.209 0.000 0.776 92 P CB 0.673 32.474 31.700 0.168 0.000 0.881 93 L N 5.422 126.754 121.223 0.182 0.000 2.453 93 L HA 0.205 4.543 4.340 -0.003 0.000 0.272 93 L C -0.358 176.575 176.870 0.105 0.000 1.182 93 L CA 0.328 55.230 54.840 0.102 0.000 0.858 93 L CB -0.769 41.304 42.059 0.023 0.000 1.120 93 L HN 0.455 nan 8.230 nan 0.000 0.474 94 Y N 1.738 121.917 120.300 -0.201 0.000 2.764 94 Y HA 0.853 5.401 4.550 -0.003 0.000 0.331 94 Y C -1.175 174.517 175.900 -0.347 0.000 1.280 94 Y CA -1.357 56.471 58.100 -0.453 0.000 1.065 94 Y CB 0.908 38.777 38.460 -0.985 0.000 1.319 94 Y HN 0.600 nan 8.280 nan 0.000 0.453 95 E N 0.710 120.686 120.200 -0.374 0.000 2.390 95 E HA 0.449 4.797 4.350 -0.003 0.000 0.277 95 E C -1.985 174.499 176.600 -0.194 0.000 0.939 95 E CA -0.746 55.455 56.400 -0.332 0.000 0.769 95 E CB 1.574 31.129 29.700 -0.242 0.000 1.251 95 E HN 0.686 nan 8.360 nan 0.000 0.450 96 N N 0.551 119.191 118.700 -0.100 0.000 2.489 96 N HA 0.419 5.157 4.740 -0.003 0.000 0.284 96 N C -0.467 175.045 175.510 0.004 0.000 1.158 96 N CA -0.360 52.689 53.050 -0.002 0.000 0.965 96 N CB 1.466 40.013 38.487 0.101 0.000 1.195 96 N HN 0.581 nan 8.380 nan 0.000 0.506 97 S N 0.170 115.913 115.700 0.072 0.000 2.671 97 S HA 0.601 5.069 4.470 -0.003 0.000 0.272 97 S C -2.460 172.305 174.600 0.275 0.000 1.174 97 S CA -0.955 57.313 58.200 0.114 0.000 1.004 97 S CB 0.448 63.709 63.200 0.102 0.000 1.077 97 S HN 0.261 nan 8.310 nan 0.000 0.553 98 P HA 0.284 nan 4.420 nan 0.000 0.274 98 P C -0.579 176.999 177.300 0.463 0.000 1.260 98 P CA -0.433 62.905 63.100 0.398 0.000 0.793 98 P CB 0.231 32.173 31.700 0.404 0.000 1.048 99 E N -0.451 119.891 120.200 0.237 0.000 2.277 99 E HA 0.461 4.809 4.350 -0.003 0.000 0.274 99 E C -1.152 175.430 176.600 -0.030 0.000 1.022 99 E CA -0.325 56.149 56.400 0.123 0.000 0.853 99 E CB 0.609 30.349 29.700 0.067 0.000 1.086 99 E HN 0.289 nan 8.360 nan 0.000 0.397 100 F N 0.984 120.698 119.950 -0.393 0.000 2.557 100 F HA 0.292 4.817 4.527 -0.003 0.000 0.316 100 F C -1.037 174.629 175.800 -0.224 0.000 1.141 100 F CA -0.485 57.166 58.000 -0.582 0.000 0.922 100 F CB 1.906 39.922 39.000 -1.641 0.000 1.194 100 F HN 0.171 nan 8.300 nan 0.000 0.443 101 T N 8.466 122.604 114.554 -0.693 0.000 3.053 101 T HA 0.235 4.583 4.350 -0.003 0.000 0.363 101 T C -2.076 172.235 174.700 -0.649 0.000 1.239 101 T CA -1.202 60.656 62.100 -0.404 0.000 1.071 101 T CB 1.154 69.907 68.868 -0.191 0.000 1.089 101 T HN 0.339 nan 8.240 nan 0.000 0.527 102 P HA -0.225 nan 4.420 nan 0.000 0.217 102 P C 1.186 178.461 177.300 -0.041 0.000 1.162 102 P CA 1.113 63.930 63.100 -0.471 0.000 0.901 102 P CB 0.022 31.900 31.700 0.297 0.000 0.793 103 Y N -0.100 120.280 120.300 0.134 0.000 2.139 103 Y HA -0.207 4.342 4.550 -0.002 0.000 0.282 103 Y C 1.959 177.982 175.900 0.205 0.000 1.179 103 Y CA 1.681 59.939 58.100 0.264 0.000 1.161 103 Y CB -0.793 37.740 38.460 0.122 0.000 0.970 103 Y HN -0.140 nan 8.280 nan 0.000 0.511 104 L N -1.068 120.199 121.223 0.074 0.000 2.554 104 L HA 0.100 4.438 4.340 -0.003 0.000 0.225 104 L C 1.125 177.925 176.870 -0.117 0.000 1.104 104 L CA 0.486 55.317 54.840 -0.015 0.000 0.866 104 L CB 0.013 42.084 42.059 0.020 0.000 1.047 104 L HN 0.144 nan 8.230 nan 0.000 0.468 105 E N -1.388 118.684 120.200 -0.213 0.000 2.606 105 E HA 0.078 4.426 4.350 -0.003 0.000 0.224 105 E C 0.608 177.189 176.600 -0.031 0.000 0.930 105 E CA -0.092 56.221 56.400 -0.145 0.000 1.125 105 E CB 0.871 30.470 29.700 -0.168 0.000 1.123 105 E HN 0.069 nan 8.360 nan 0.000 0.522 106 T N 0.889 115.366 114.554 -0.127 0.000 2.860 106 T HA 0.095 4.443 4.350 -0.003 0.000 0.299 106 T C 0.147 174.769 174.700 -0.130 0.000 1.045 106 T CA -0.203 61.857 62.100 -0.067 0.000 1.071 106 T CB 0.429 68.996 68.868 -0.502 0.000 0.985 106 T HN -0.042 nan 8.240 nan 0.000 0.537 107 N N 2.357 121.002 118.700 -0.091 0.000 2.492 107 N HA 0.450 5.188 4.740 -0.003 0.000 0.289 107 N C -0.339 175.103 175.510 -0.113 0.000 1.133 107 N CA -0.441 52.555 53.050 -0.090 0.000 0.961 107 N CB 1.396 39.859 38.487 -0.039 0.000 1.186 107 N HN 0.480 nan 8.380 nan 0.000 0.493 108 L N -0.317 120.841 121.223 -0.109 0.000 2.491 108 L HA 0.685 5.023 4.340 -0.003 0.000 0.264 108 L C 1.207 178.060 176.870 -0.029 0.000 1.053 108 L CA -0.856 53.939 54.840 -0.074 0.000 0.858 108 L CB 0.786 42.767 42.059 -0.131 0.000 1.519 108 L HN 0.470 nan 8.230 nan 0.000 0.508 130 E N 1.643 121.901 120.200 0.097 0.000 2.418 130 E HA 0.296 4.644 4.350 -0.003 0.000 0.261 130 E C 0.229 176.884 176.600 0.092 0.000 1.070 130 E CA 0.139 56.589 56.400 0.083 0.000 0.931 130 E CB 0.802 30.566 29.700 0.106 0.000 0.954 130 E HN 0.298 nan 8.360 nan 0.000 0.439 131 R N -0.237 120.296 120.500 0.055 0.000 2.643 131 R HA 0.515 4.853 4.340 -0.003 0.000 0.272 131 R C -0.238 176.101 176.300 0.066 0.000 0.995 131 R CA -0.791 55.342 56.100 0.055 0.000 1.032 131 R CB 0.973 31.263 30.300 -0.016 0.000 1.126 131 R HN 0.516 nan 8.270 nan 0.000 0.505 132 T N -1.278 113.352 114.554 0.127 0.000 2.905 132 T HA 0.320 4.668 4.350 -0.003 0.000 0.283 132 T C 0.650 175.480 174.700 0.216 0.000 1.031 132 T CA -1.122 61.105 62.100 0.212 0.000 1.002 132 T CB 0.857 69.931 68.868 0.343 0.000 1.200 132 T HN 0.319 nan 8.240 nan 0.000 0.560 133 L N 0.939 122.340 121.223 0.297 0.000 2.627 133 L HA 0.275 4.613 4.340 -0.003 0.000 0.232 133 L C 0.220 177.332 176.870 0.404 0.000 1.150 133 L CA 0.281 55.368 54.840 0.412 0.000 0.917 133 L CB -0.746 41.501 42.059 0.315 0.000 1.104 133 L HN 0.502 nan 8.230 nan 0.000 0.445 134 V N 1.019 121.078 119.914 0.240 0.000 2.546 134 V HA 0.281 4.399 4.120 -0.003 0.000 0.284 134 V C 0.642 176.761 176.094 0.042 0.000 1.050 134 V CA -0.524 61.784 62.300 0.014 0.000 0.981 134 V CB 1.695 33.365 31.823 -0.256 0.000 0.990 134 V HN 0.302 nan 8.190 nan 0.000 0.474 135 R N 3.401 123.857 120.500 -0.073 0.000 2.803 135 R HA 0.746 5.084 4.340 -0.003 0.000 0.276 135 R C -0.639 175.591 176.300 -0.116 0.000 0.978 135 R CA -0.929 55.071 56.100 -0.166 0.000 0.939 135 R CB 2.798 32.906 30.300 -0.321 0.000 1.179 135 R HN 0.681 nan 8.270 nan 0.000 0.472 136 R N 0.738 121.174 120.500 -0.108 0.000 2.771 136 R HA 0.122 4.460 4.340 -0.003 0.000 0.274 136 R C -0.682 175.571 176.300 -0.078 0.000 0.987 136 R CA -0.696 55.359 56.100 -0.076 0.000 0.908 136 R CB 1.262 31.530 30.300 -0.053 0.000 1.213 136 R HN 0.701 nan 8.270 nan 0.000 0.468 137 N N 2.570 121.233 118.700 -0.061 0.000 2.745 137 N HA -0.289 4.449 4.740 -0.003 0.000 0.271 137 N C -0.706 174.763 175.510 -0.068 0.000 0.960 137 N CA 1.518 54.536 53.050 -0.053 0.000 0.833 137 N CB -0.679 37.786 38.487 -0.036 0.000 0.919 137 N HN 0.867 nan 8.380 nan 0.000 0.566 138 N N -2.591 116.051 118.700 -0.096 0.000 2.927 138 N HA -0.259 4.479 4.740 -0.003 0.000 0.220 138 N C 0.340 175.730 175.510 -0.201 0.000 0.845 138 N CA 1.932 54.901 53.050 -0.133 0.000 1.089 138 N CB -1.349 37.087 38.487 -0.085 0.000 0.994 138 N HN 0.639 nan 8.380 nan 0.000 0.616 139 T N -1.062 113.404 114.554 -0.148 0.000 2.729 139 T HA 0.540 4.888 4.350 -0.003 0.000 0.298 139 T C -0.240 174.327 174.700 -0.220 0.000 1.013 139 T CA -0.148 61.878 62.100 -0.124 0.000 0.957 139 T CB 0.113 68.969 68.868 -0.021 0.000 1.130 139 T HN 0.071 nan 8.240 nan 0.000 0.526 140 F N 0.313 120.267 119.950 0.007 0.000 2.538 140 F HA 0.604 5.130 4.527 -0.003 0.000 0.325 140 F C 0.173 175.975 175.800 0.003 0.000 1.066 140 F CA -0.861 57.144 58.000 0.008 0.000 0.946 140 F CB 1.390 40.406 39.000 0.026 0.000 1.199 140 F HN 0.309 nan 8.300 nan 0.000 0.473 141 L N 1.102 122.437 121.223 0.187 0.000 2.365 141 L HA 0.648 4.986 4.340 -0.003 0.000 0.267 141 L C -0.040 176.899 176.870 0.114 0.000 1.033 141 L CA -0.842 54.053 54.840 0.093 0.000 0.802 141 L CB 1.826 43.890 42.059 0.008 0.000 1.267 141 L HN 0.690 nan 8.230 nan 0.000 0.457 142 S N -0.329 115.427 115.700 0.093 0.000 2.664 142 S HA 0.346 4.814 4.470 -0.003 0.000 0.304 142 S C 0.698 175.385 174.600 0.144 0.000 1.099 142 S CA -0.757 57.514 58.200 0.119 0.000 1.003 142 S CB 1.768 65.033 63.200 0.108 0.000 1.092 142 S HN 0.510 nan 8.310 nan 0.000 0.525 143 L N 0.776 122.122 121.223 0.204 0.000 2.058 143 L HA -0.191 4.147 4.340 -0.003 0.000 0.226 143 L C 2.769 179.822 176.870 0.305 0.000 1.089 143 L CA 2.173 57.199 54.840 0.311 0.000 0.799 143 L CB -0.742 41.492 42.059 0.293 0.000 0.900 143 L HN 0.889 nan 8.230 nan 0.000 0.442 144 R N -0.269 120.366 120.500 0.225 0.000 2.090 144 R HA -0.101 4.237 4.340 -0.003 0.000 0.228 144 R C 1.761 178.141 176.300 0.133 0.000 1.110 144 R CA 1.471 57.686 56.100 0.191 0.000 0.973 144 R CB -0.705 29.694 30.300 0.165 0.000 0.869 144 R HN 0.439 nan 8.270 nan 0.000 0.440 145 D N -0.744 119.713 120.400 0.095 0.000 2.310 145 D HA -0.072 4.566 4.640 -0.003 0.000 0.212 145 D C 1.333 177.629 176.300 -0.007 0.000 0.965 145 D CA 0.877 54.903 54.000 0.043 0.000 0.879 145 D CB 0.343 41.160 40.800 0.029 0.000 0.921 145 D HN 0.137 nan 8.370 nan 0.000 0.510 146 V N -0.660 119.227 119.914 -0.045 0.000 2.922 146 V HA 0.019 4.137 4.120 -0.003 0.000 0.242 146 V C 1.341 177.290 176.094 -0.241 0.000 1.094 146 V CA 0.538 62.696 62.300 -0.237 0.000 1.106 146 V CB -0.114 31.420 31.823 -0.482 0.000 0.799 146 V HN -0.008 nan 8.190 nan 0.000 0.474 147 F N 0.905 120.950 119.950 0.158 0.000 2.749 147 F HA 0.531 5.056 4.527 -0.003 0.000 0.300 147 F C 1.930 177.803 175.800 0.121 0.000 1.103 147 F CA 0.201 58.283 58.000 0.136 0.000 1.342 147 F CB -0.688 38.310 39.000 -0.004 0.000 1.098 147 F HN 0.217 nan 8.300 nan 0.000 0.586 148 G N 1.242 110.178 108.800 0.226 0.000 2.672 148 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.356 148 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.356 148 G C 1.129 176.113 174.900 0.140 0.000 1.312 148 G CA 0.587 45.778 45.100 0.151 0.000 0.980 148 G HN 0.197 nan 8.290 nan 0.000 0.540 149 K N 1.589 122.054 120.400 0.110 0.000 2.668 149 K HA 0.104 4.422 4.320 -0.003 0.000 0.204 149 K C 0.790 177.438 176.600 0.079 0.000 1.016 149 K CA 0.933 57.269 56.287 0.081 0.000 1.131 149 K CB -0.088 32.449 32.500 0.062 0.000 0.891 149 K HN 0.462 nan 8.250 nan 0.000 0.499 150 D N -0.231 120.238 120.400 0.116 0.000 2.407 150 D HA 0.032 4.670 4.640 -0.003 0.000 0.208 150 D C -0.299 175.987 176.300 -0.024 0.000 1.083 150 D CA -0.118 53.933 54.000 0.085 0.000 0.844 150 D CB 0.344 41.264 40.800 0.200 0.000 0.967 150 D HN 0.022 nan 8.370 nan 0.000 0.506 151 L N 1.837 123.049 121.223 -0.018 0.000 2.296 151 L HA 0.513 4.851 4.340 -0.003 0.000 0.286 151 L C -0.654 176.101 176.870 -0.191 0.000 1.023 151 L CA -0.690 54.046 54.840 -0.174 0.000 0.812 151 L CB 0.770 42.761 42.059 -0.113 0.000 1.223 151 L HN -0.009 nan 8.230 nan 0.000 0.421 152 I N 0.773 121.162 120.570 -0.301 0.000 3.239 152 I HA 0.629 4.797 4.170 -0.003 0.000 0.314 152 I C -1.594 174.287 176.117 -0.393 0.000 1.126 152 I CA -0.890 60.294 61.300 -0.192 0.000 0.973 152 I CB 2.335 40.291 38.000 -0.073 0.000 1.252 152 I HN 0.508 nan 8.210 nan 0.000 0.463 153 Y N -0.161 120.140 120.300 0.002 0.000 2.605 153 Y HA 0.678 5.226 4.550 -0.003 0.000 0.343 153 Y C 0.032 175.939 175.900 0.011 0.000 1.036 153 Y CA -0.493 57.607 58.100 -0.000 0.000 1.065 153 Y CB 2.517 40.981 38.460 0.006 0.000 1.288 153 Y HN 0.598 nan 8.280 nan 0.000 0.481 154 T N 1.099 115.767 114.554 0.190 0.000 2.927 154 T HA 0.439 4.787 4.350 -0.003 0.000 0.286 154 T C -0.308 174.459 174.700 0.113 0.000 1.040 154 T CA -0.496 61.678 62.100 0.123 0.000 1.010 154 T CB 1.933 70.855 68.868 0.091 0.000 1.177 154 T HN 0.534 nan 8.240 nan 0.000 0.546 155 L N -1.548 119.733 121.223 0.096 0.000 2.753 155 L HA 0.486 4.824 4.340 -0.003 0.000 0.238 155 L C 0.646 177.548 176.870 0.054 0.000 1.028 155 L CA 0.560 55.434 54.840 0.056 0.000 0.966 155 L CB 0.396 42.485 42.059 0.049 0.000 1.681 155 L HN 0.890 nan 8.230 nan 0.000 0.511 156 Y N -2.820 117.403 120.300 -0.128 0.000 2.675 156 Y HA 0.021 4.569 4.550 -0.003 0.000 0.312 156 Y C -0.598 175.283 175.900 -0.031 0.000 0.901 156 Y CA -0.374 57.574 58.100 -0.253 0.000 0.958 156 Y CB 0.144 38.195 38.460 -0.681 0.000 1.379 156 Y HN -0.065 nan 8.280 nan 0.000 0.544 189 V N 0.804 120.718 119.914 -0.001 0.000 2.904 189 V HA 0.838 4.956 4.120 -0.003 0.000 0.305 189 V C -0.315 175.818 176.094 0.066 0.000 1.067 189 V CA -0.052 62.273 62.300 0.043 0.000 1.044 189 V CB 1.240 33.068 31.823 0.008 0.000 1.050 189 V HN 0.933 nan 8.190 nan 0.000 0.475 190 Q N 1.382 121.257 119.800 0.125 0.000 2.391 190 Q HA 0.718 5.056 4.340 -0.003 0.000 0.279 190 Q C -1.209 174.885 176.000 0.156 0.000 1.028 190 Q CA -0.608 55.253 55.803 0.098 0.000 0.836 190 Q CB 2.322 31.085 28.738 0.042 0.000 1.414 190 Q HN 1.302 nan 8.270 nan 0.000 0.397 191 A N 2.166 125.024 122.820 0.065 0.000 2.305 191 A HA 0.779 5.097 4.320 -0.003 0.000 0.322 191 A C -1.065 176.378 177.584 -0.236 0.000 1.187 191 A CA -0.371 51.550 52.037 -0.194 0.000 0.825 191 A CB 1.119 20.021 19.000 -0.163 0.000 1.164 191 A HN 0.413 nan 8.150 nan 0.000 0.498 192 V N 2.525 122.250 119.914 -0.316 0.000 2.925 192 V HA 0.482 4.600 4.120 -0.003 0.000 0.311 192 V C -0.529 175.391 176.094 -0.290 0.000 1.104 192 V CA -0.273 61.885 62.300 -0.237 0.000 0.954 192 V CB 2.054 33.796 31.823 -0.136 0.000 1.022 192 V HN 0.765 nan 8.190 nan 0.000 0.427 193 I N 4.871 125.277 120.570 -0.273 0.000 2.698 193 I HA 0.275 4.443 4.170 -0.003 0.000 0.276 193 I C -1.731 174.287 176.117 -0.164 0.000 1.166 193 I CA -1.408 59.725 61.300 -0.278 0.000 1.101 193 I CB 2.392 40.110 38.000 -0.470 0.000 1.305 193 I HN 0.501 nan 8.210 nan 0.000 0.526 194 P HA -0.055 nan 4.420 nan 0.000 0.239 194 P C 0.791 178.064 177.300 -0.044 0.000 1.184 194 P CA 0.776 63.836 63.100 -0.068 0.000 0.760 194 P CB 0.161 31.831 31.700 -0.050 0.000 0.884 195 S N -1.751 113.925 115.700 -0.040 0.000 2.556 195 S HA 0.167 4.635 4.470 -0.003 0.000 0.216 195 S C 1.034 175.629 174.600 -0.009 0.000 0.970 195 S CA -0.381 57.815 58.200 -0.007 0.000 0.912 195 S CB -0.021 63.195 63.200 0.027 0.000 0.790 195 S HN 0.150 nan 8.310 nan 0.000 0.504 196 R N 1.311 121.787 120.500 -0.040 0.000 2.546 196 R HA 0.408 4.746 4.340 -0.003 0.000 0.266 196 R C 1.464 177.746 176.300 -0.031 0.000 1.086 196 R CA 0.406 56.481 56.100 -0.040 0.000 1.160 196 R CB 0.239 30.489 30.300 -0.084 0.000 1.138 196 R HN 0.350 nan 8.270 nan 0.000 0.567 197 T N -2.591 111.948 114.554 -0.026 0.000 3.044 197 T HA 0.080 4.428 4.350 -0.003 0.000 0.237 197 T C 1.116 175.802 174.700 -0.022 0.000 1.001 197 T CA 0.183 62.273 62.100 -0.017 0.000 1.160 197 T CB -0.205 68.658 68.868 -0.009 0.000 0.889 197 T HN 0.394 nan 8.240 nan 0.000 0.442 198 V N 0.035 119.932 119.914 -0.027 0.000 3.211 198 V HA 0.481 4.599 4.120 -0.003 0.000 0.319 198 V C -0.371 175.694 176.094 -0.049 0.000 1.096 198 V CA -1.359 60.926 62.300 -0.025 0.000 1.029 198 V CB 0.418 32.236 31.823 -0.008 0.000 1.137 198 V HN 0.478 nan 8.190 nan 0.000 0.453 199 N N 1.186 119.861 118.700 -0.042 0.000 2.745 199 N HA -0.225 4.513 4.740 -0.003 0.000 0.271 199 N C 1.109 176.555 175.510 -0.106 0.000 0.960 199 N CA 1.226 54.238 53.050 -0.063 0.000 0.833 199 N CB -0.853 37.600 38.487 -0.057 0.000 0.919 199 N HN 0.829 nan 8.380 nan 0.000 0.566 200 R N 0.059 120.502 120.500 -0.094 0.000 2.115 200 R HA 0.018 4.356 4.340 -0.003 0.000 0.230 200 R C 0.457 176.674 176.300 -0.138 0.000 1.111 200 R CA 0.956 56.983 56.100 -0.120 0.000 0.976 200 R CB 0.125 30.375 30.300 -0.083 0.000 0.870 200 R HN 0.373 nan 8.270 nan 0.000 0.445 201 K N 0.309 120.646 120.400 -0.104 0.000 2.295 201 K HA 0.260 4.578 4.320 -0.003 0.000 0.239 201 K C 0.018 176.565 176.600 -0.088 0.000 0.991 201 K CA -0.527 55.703 56.287 -0.096 0.000 0.845 201 K CB 2.070 34.537 32.500 -0.055 0.000 1.197 201 K HN -0.049 nan 8.250 nan 0.000 0.441 202 S N -0.649 115.007 115.700 -0.073 0.000 2.505 202 S HA 0.346 4.814 4.470 -0.003 0.000 0.273 202 S C 0.435 175.020 174.600 -0.024 0.000 1.123 202 S CA -0.423 57.747 58.200 -0.051 0.000 1.006 202 S CB 1.142 64.320 63.200 -0.036 0.000 1.243 202 S HN 0.562 nan 8.310 nan 0.000 0.498 203 T N -0.733 113.815 114.554 -0.010 0.000 2.855 203 T HA 0.582 4.930 4.350 -0.003 0.000 0.275 203 T C -1.432 173.271 174.700 0.004 0.000 1.022 203 T CA -0.522 61.574 62.100 -0.007 0.000 0.977 203 T CB 0.547 69.409 68.868 -0.009 0.000 1.559 203 T HN 0.704 nan 8.240 nan 0.000 0.600 204 D N 0.045 120.443 120.400 -0.002 0.000 2.414 204 D HA 0.670 5.308 4.640 -0.003 0.000 0.241 204 D C -0.772 175.524 176.300 -0.007 0.000 1.008 204 D CA -0.464 53.535 54.000 -0.002 0.000 1.001 204 D CB 1.850 42.641 40.800 -0.016 0.000 1.277 204 D HN 0.618 nan 8.370 nan 0.000 0.538 205 S N 0.000 115.693 115.700 -0.011 0.000 2.498 205 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 205 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 205 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517