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 2ckf_1_F DATA FIRST_RESID 5 DATA SEQUENCE QVPVTPDVHY AVEAHYRAEV RLLQTGQYRE WLHGMVAEDI HYWMPIYEQR DATA SEQUENCE FVRDRRPDPT PDDAAIYNDD FEELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAENG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RQDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.092 176.000 0.153 0.000 1.003 5 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 5 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 6 V N 3.273 123.313 119.914 0.210 0.000 2.432 6 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 6 V C -2.232 174.030 176.094 0.280 0.000 1.043 6 V CA -1.537 60.890 62.300 0.213 0.000 0.925 6 V CB 1.060 32.956 31.823 0.123 0.000 0.985 6 V HN 0.598 nan 8.190 nan 0.000 0.466 7 P HA 0.114 nan 4.420 nan 0.000 0.268 7 P C -0.182 177.095 177.300 -0.039 0.000 1.205 7 P CA -0.014 63.060 63.100 -0.043 0.000 0.771 7 P CB 0.484 32.134 31.700 -0.083 0.000 0.858 8 V N 0.547 120.403 119.914 -0.097 0.000 3.237 8 V HA 0.238 4.358 4.120 -0.000 0.000 0.305 8 V C 0.606 176.698 176.094 -0.004 0.000 1.096 8 V CA -0.242 62.047 62.300 -0.019 0.000 1.130 8 V CB -0.508 31.307 31.823 -0.013 0.000 1.048 8 V HN 0.723 nan 8.190 nan 0.000 0.484 9 T N 0.471 115.042 114.554 0.029 0.000 2.802 9 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 9 T C -1.499 173.235 174.700 0.056 0.000 1.053 9 T CA -0.457 61.662 62.100 0.032 0.000 1.058 9 T CB 0.393 69.284 68.868 0.039 0.000 0.988 9 T HN 0.657 nan 8.240 nan 0.000 0.539 10 P HA -0.082 nan 4.420 nan 0.000 0.216 10 P C 1.140 178.527 177.300 0.145 0.000 1.153 10 P CA 1.034 64.180 63.100 0.077 0.000 0.858 10 P CB -0.012 31.711 31.700 0.038 0.000 0.789 11 D N -1.099 119.362 120.400 0.102 0.000 2.144 11 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 11 D C 2.008 178.412 176.300 0.174 0.000 0.984 11 D CA 0.931 54.999 54.000 0.114 0.000 0.834 11 D CB -0.677 40.156 40.800 0.055 0.000 0.955 11 D HN -0.013 nan 8.370 nan 0.000 0.465 12 V N 0.987 120.988 119.914 0.146 0.000 2.358 12 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 12 V C 2.408 178.578 176.094 0.127 0.000 1.047 12 V CA 1.414 63.807 62.300 0.155 0.000 1.035 12 V CB -0.567 31.327 31.823 0.118 0.000 0.658 12 V HN 0.378 nan 8.190 nan 0.000 0.452 13 H N -0.814 118.278 119.070 0.036 0.000 2.352 13 H HA -0.272 4.284 4.556 -0.000 0.000 0.299 13 H C 2.317 177.665 175.328 0.033 0.000 1.097 13 H CA 2.587 58.629 56.048 -0.009 0.000 1.311 13 H CB -0.221 29.529 29.762 -0.019 0.000 1.377 13 H HN 0.531 nan 8.280 nan 0.000 0.504 14 Y N 1.038 121.364 120.300 0.044 0.000 2.165 14 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 14 Y C 2.728 178.618 175.900 -0.015 0.000 1.155 14 Y CA 2.108 60.217 58.100 0.015 0.000 1.164 14 Y CB -0.647 37.852 38.460 0.066 0.000 0.978 14 Y HN 0.283 nan 8.280 nan 0.000 0.513 15 A N -0.640 122.288 122.820 0.181 0.000 1.902 15 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 15 A C 2.311 179.942 177.584 0.078 0.000 1.181 15 A CA 2.048 54.208 52.037 0.205 0.000 0.623 15 A CB -1.301 17.914 19.000 0.358 0.000 0.818 15 A HN 0.348 nan 8.150 nan 0.000 0.443 16 V N 0.053 119.853 119.914 -0.190 0.000 2.358 16 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 16 V C 2.397 178.185 176.094 -0.510 0.000 1.047 16 V CA 2.185 64.137 62.300 -0.580 0.000 1.035 16 V CB -0.833 30.579 31.823 -0.685 0.000 0.658 16 V HN 0.612 nan 8.190 nan 0.000 0.452 17 E N 0.222 120.156 120.200 -0.442 0.000 2.106 17 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 17 E C 2.352 178.815 176.600 -0.228 0.000 0.984 17 E CA 1.221 57.442 56.400 -0.299 0.000 0.806 17 E CB -0.287 29.209 29.700 -0.340 0.000 0.750 17 E HN 0.596 nan 8.360 nan 0.000 0.458 18 A N 1.079 123.702 122.820 -0.329 0.000 1.902 18 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 18 A C 1.928 179.481 177.584 -0.052 0.000 1.181 18 A CA 2.060 53.957 52.037 -0.233 0.000 0.623 18 A CB -0.822 18.014 19.000 -0.273 0.000 0.818 18 A HN 0.362 nan 8.150 nan 0.000 0.443 19 H N -1.755 117.262 119.070 -0.089 0.000 2.290 19 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 19 H C 1.838 177.191 175.328 0.043 0.000 1.087 19 H CA 2.351 58.394 56.048 -0.008 0.000 1.291 19 H CB -0.566 29.188 29.762 -0.013 0.000 1.369 19 H HN 0.610 nan 8.280 nan 0.000 0.492 20 Y N 0.372 120.586 120.300 -0.142 0.000 2.207 20 Y HA -0.225 4.324 4.550 -0.000 0.000 0.287 20 Y C 2.866 178.654 175.900 -0.188 0.000 1.156 20 Y CA 0.853 58.838 58.100 -0.191 0.000 1.182 20 Y CB -0.039 38.359 38.460 -0.102 0.000 0.979 20 Y HN 0.219 nan 8.280 nan 0.000 0.521 21 R N -0.103 120.400 120.500 0.005 0.000 2.081 21 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 21 R C 2.541 178.804 176.300 -0.062 0.000 1.131 21 R CA 1.027 57.100 56.100 -0.045 0.000 0.960 21 R CB -0.499 29.769 30.300 -0.053 0.000 0.856 21 R HN 0.279 nan 8.270 nan 0.000 0.436 22 A N 1.173 123.957 122.820 -0.061 0.000 1.930 22 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 22 A C 2.051 179.604 177.584 -0.053 0.000 1.175 22 A CA 1.448 53.458 52.037 -0.045 0.000 0.627 22 A CB -0.369 18.622 19.000 -0.016 0.000 0.815 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 E N -0.121 120.021 120.200 -0.097 0.000 2.031 23 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 23 E C 1.869 178.374 176.600 -0.158 0.000 0.994 23 E CA 1.524 57.899 56.400 -0.041 0.000 0.800 23 E CB -0.199 29.483 29.700 -0.031 0.000 0.752 23 E HN 0.258 nan 8.360 nan 0.000 0.447 24 V N 1.459 121.242 119.914 -0.217 0.000 2.282 24 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 24 V C 2.677 178.673 176.094 -0.165 0.000 1.057 24 V CA 2.408 64.529 62.300 -0.298 0.000 1.032 24 V CB -0.705 30.985 31.823 -0.221 0.000 0.645 24 V HN 0.343 nan 8.190 nan 0.000 0.447 25 R N -0.270 120.169 120.500 -0.101 0.000 2.091 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 25 R C 2.278 178.541 176.300 -0.062 0.000 1.136 25 R CA 1.768 57.831 56.100 -0.063 0.000 0.959 25 R CB -0.325 29.950 30.300 -0.042 0.000 0.856 25 R HN 0.482 nan 8.270 nan 0.000 0.437 26 L N 0.491 121.680 121.223 -0.057 0.000 2.046 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 26 L C 2.418 179.208 176.870 -0.134 0.000 1.077 26 L CA 1.168 55.978 54.840 -0.050 0.000 0.747 26 L CB -0.379 41.714 42.059 0.056 0.000 0.896 26 L HN 0.295 nan 8.230 nan 0.000 0.432 27 L N -0.910 120.211 121.223 -0.171 0.000 2.217 27 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 27 L C 2.507 179.406 176.870 0.047 0.000 1.107 27 L CA 0.937 55.705 54.840 -0.121 0.000 0.783 27 L CB -0.327 41.553 42.059 -0.297 0.000 0.919 27 L HN 0.354 nan 8.230 nan 0.000 0.442 28 Q N -0.696 119.123 119.800 0.032 0.000 2.311 28 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 28 Q C 1.647 177.638 176.000 -0.016 0.000 0.954 28 Q CA 1.635 57.476 55.803 0.063 0.000 0.885 28 Q CB 0.147 28.911 28.738 0.043 0.000 0.963 28 Q HN 0.539 nan 8.270 nan 0.000 0.471 29 T N -4.182 110.325 114.554 -0.079 0.000 3.134 29 T HA 0.350 4.700 4.350 -0.000 0.000 0.260 29 T C 1.163 175.754 174.700 -0.181 0.000 1.027 29 T CA 0.241 62.284 62.100 -0.094 0.000 0.913 29 T CB 0.753 69.583 68.868 -0.065 0.000 1.046 29 T HN 0.330 nan 8.240 nan 0.000 0.553 30 G N 2.034 110.615 108.800 -0.366 0.000 2.153 30 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 30 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 30 G C 0.075 174.535 174.900 -0.733 0.000 0.994 30 G CA 0.067 44.716 45.100 -0.751 0.000 0.698 30 G HN 0.642 nan 8.290 nan 0.000 0.521 31 Q N -0.225 119.304 119.800 -0.451 0.000 3.247 31 Q HA 0.410 4.750 4.340 -0.000 0.000 0.326 31 Q C 0.918 176.907 176.000 -0.018 0.000 1.402 31 Q CA -0.415 55.306 55.803 -0.137 0.000 0.994 31 Q CB -0.154 28.570 28.738 -0.023 0.000 1.647 31 Q HN 0.744 nan 8.270 nan 0.000 0.523 32 Y N -0.371 120.110 120.300 0.301 0.000 2.337 32 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 32 Y C 2.220 178.316 175.900 0.327 0.000 1.123 32 Y CA 0.472 58.748 58.100 0.294 0.000 1.201 32 Y CB 0.221 38.858 38.460 0.296 0.000 1.011 32 Y HN 0.291 nan 8.280 nan 0.000 0.545 33 R N 0.457 121.232 120.500 0.458 0.000 2.062 33 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 33 R C 1.988 178.467 176.300 0.299 0.000 1.136 33 R CA 1.778 58.057 56.100 0.297 0.000 0.948 33 R CB -0.198 30.152 30.300 0.084 0.000 0.845 33 R HN 0.265 nan 8.270 nan 0.000 0.430 34 E N -0.337 120.001 120.200 0.231 0.000 2.070 34 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 34 E C 1.364 178.086 176.600 0.204 0.000 1.004 34 E CA 1.454 57.966 56.400 0.186 0.000 0.805 34 E CB -0.368 29.415 29.700 0.138 0.000 0.744 34 E HN 0.421 nan 8.360 nan 0.000 0.451 35 W N 0.812 122.135 121.300 0.040 0.000 2.354 35 W HA -0.174 4.485 4.660 -0.000 0.000 0.315 35 W C 1.997 178.502 176.519 -0.023 0.000 1.206 35 W CA 1.399 58.745 57.345 0.001 0.000 1.290 35 W CB -0.603 28.840 29.460 -0.029 0.000 1.152 35 W HN 0.175 nan 8.180 nan 0.000 0.489 36 L N 0.291 121.377 121.223 -0.228 0.000 2.012 36 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 36 L C 2.560 179.159 176.870 -0.450 0.000 1.073 36 L CA 2.300 56.723 54.840 -0.695 0.000 0.748 36 L CB -1.191 40.503 42.059 -0.609 0.000 0.891 36 L HN 0.133 nan 8.230 nan 0.000 0.431 37 H N -1.640 117.413 119.070 -0.029 0.000 2.497 37 H HA 0.185 4.741 4.556 -0.000 0.000 0.282 37 H C 1.968 177.305 175.328 0.015 0.000 1.003 37 H CA 0.980 57.068 56.048 0.067 0.000 1.307 37 H CB -0.041 29.764 29.762 0.071 0.000 1.437 37 H HN 0.497 nan 8.280 nan 0.000 0.544 38 G N -0.226 108.622 108.800 0.080 0.000 2.539 38 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 38 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 38 G C 1.430 176.354 174.900 0.041 0.000 1.141 38 G CA 0.011 45.150 45.100 0.064 0.000 0.806 38 G HN 0.222 nan 8.290 nan 0.000 0.533 39 M N 0.132 119.698 119.600 -0.056 0.000 2.289 39 M HA 0.291 4.771 4.480 -0.000 0.000 0.335 39 M C -0.669 175.572 176.300 -0.097 0.000 0.961 39 M CA 0.225 55.526 55.300 0.001 0.000 1.018 39 M CB 2.265 34.894 32.600 0.049 0.000 1.678 39 M HN -0.169 nan 8.290 nan 0.000 0.589 40 V N 1.285 121.062 119.914 -0.229 0.000 2.448 40 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 40 V C 0.136 176.268 176.094 0.063 0.000 1.025 40 V CA -1.122 61.088 62.300 -0.151 0.000 0.859 40 V CB 1.430 32.974 31.823 -0.464 0.000 0.988 40 V HN 0.284 nan 8.190 nan 0.000 0.431 41 A N 2.962 125.848 122.820 0.111 0.000 2.407 41 A HA 0.369 4.689 4.320 -0.000 0.000 0.248 41 A C 1.035 178.632 177.584 0.021 0.000 1.082 41 A CA -0.161 51.918 52.037 0.069 0.000 0.785 41 A CB 0.155 19.239 19.000 0.139 0.000 1.020 41 A HN 0.964 nan 8.150 nan 0.000 0.489 42 E N 0.331 120.392 120.200 -0.231 0.000 2.265 42 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 42 E C 0.507 177.051 176.600 -0.093 0.000 0.996 42 E CA 1.332 57.457 56.400 -0.459 0.000 0.832 42 E CB 0.084 29.477 29.700 -0.513 0.000 0.756 42 E HN 0.829 nan 8.360 nan 0.000 0.491 43 D N 0.443 120.852 120.400 0.014 0.000 2.319 43 D HA -0.061 4.579 4.640 -0.000 0.000 0.230 43 D C 0.595 177.026 176.300 0.219 0.000 1.094 43 D CA -0.295 53.764 54.000 0.098 0.000 0.856 43 D CB -0.361 40.472 40.800 0.055 0.000 0.915 43 D HN 0.060 nan 8.370 nan 0.000 0.517 44 I N 1.962 122.691 120.570 0.265 0.000 2.919 44 I HA -0.105 4.065 4.170 -0.000 0.000 0.303 44 I C -0.124 176.189 176.117 0.327 0.000 1.221 44 I CA 0.287 61.769 61.300 0.303 0.000 1.444 44 I CB 0.027 38.200 38.000 0.289 0.000 1.331 44 I HN 0.140 nan 8.210 nan 0.000 0.572 45 H N 7.723 126.918 119.070 0.208 0.000 2.638 45 H HA 0.217 4.773 4.556 -0.000 0.000 0.317 45 H C -1.793 173.697 175.328 0.270 0.000 1.006 45 H CA -0.866 55.299 56.048 0.195 0.000 1.222 45 H CB 0.657 30.491 29.762 0.121 0.000 1.419 45 H HN 0.667 nan 8.280 nan 0.000 0.489 46 Y N 6.797 127.065 120.300 -0.054 0.000 2.342 46 Y HA 0.244 4.794 4.550 -0.000 0.000 0.338 46 Y C -1.661 174.212 175.900 -0.044 0.000 0.965 46 Y CA -0.855 57.223 58.100 -0.037 0.000 1.159 46 Y CB 0.623 39.123 38.460 0.068 0.000 1.157 46 Y HN 0.649 nan 8.280 nan 0.000 0.486 47 W N 9.406 130.448 121.300 -0.429 0.000 2.830 47 W HA 0.470 5.130 4.660 -0.000 0.000 0.335 47 W C -2.054 174.350 176.519 -0.192 0.000 1.043 47 W CA -1.988 55.177 57.345 -0.300 0.000 1.239 47 W CB 1.645 30.797 29.460 -0.513 0.000 1.378 47 W HN 0.512 nan 8.180 nan 0.000 0.456 48 M N 10.426 130.020 119.600 -0.011 0.000 2.065 48 M HA 0.347 4.826 4.480 -0.000 0.000 0.308 48 M C -2.517 173.694 176.300 -0.149 0.000 0.939 48 M CA -1.772 53.431 55.300 -0.161 0.000 0.890 48 M CB 1.055 33.671 32.600 0.026 0.000 1.383 48 M HN 0.043 nan 8.290 nan 0.000 0.381 49 P HA 0.158 nan 4.420 nan 0.000 0.271 49 P C -0.802 176.421 177.300 -0.129 0.000 1.218 49 P CA 0.186 63.115 63.100 -0.285 0.000 0.780 49 P CB 0.601 31.906 31.700 -0.658 0.000 0.901 50 I N 2.903 123.413 120.570 -0.100 0.000 2.312 50 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 50 I C -0.074 175.964 176.117 -0.132 0.000 1.031 50 I CA -0.404 60.873 61.300 -0.037 0.000 1.293 50 I CB 0.040 38.037 38.000 -0.005 0.000 1.403 50 I HN 0.266 nan 8.210 nan 0.000 0.484 51 Y N 4.924 125.207 120.300 -0.028 0.000 2.330 51 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 51 Y C 0.394 176.280 175.900 -0.024 0.000 1.036 51 Y CA -0.820 57.264 58.100 -0.026 0.000 1.125 51 Y CB 1.153 39.587 38.460 -0.044 0.000 1.194 51 Y HN 0.545 nan 8.280 nan 0.000 0.469 52 E N 1.643 121.904 120.200 0.102 0.000 2.280 52 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 52 E C -0.973 175.647 176.600 0.034 0.000 1.064 52 E CA -1.197 55.230 56.400 0.045 0.000 0.900 52 E CB 0.760 30.461 29.700 0.002 0.000 1.123 52 E HN 0.384 nan 8.360 nan 0.000 0.418 53 Q N 1.729 121.518 119.800 -0.018 0.000 2.324 53 Q HA 0.189 4.529 4.340 -0.000 0.000 0.257 53 Q C -0.560 175.367 176.000 -0.121 0.000 1.080 53 Q CA 0.375 56.142 55.803 -0.060 0.000 0.907 53 Q CB 0.561 29.249 28.738 -0.084 0.000 1.274 53 Q HN 0.347 nan 8.270 nan 0.000 0.434 54 R N 1.804 122.253 120.500 -0.085 0.000 2.670 54 R HA 0.430 4.770 4.340 -0.000 0.000 0.289 54 R C -0.215 176.057 176.300 -0.047 0.000 0.965 54 R CA -0.707 55.335 56.100 -0.098 0.000 0.899 54 R CB 1.545 31.845 30.300 0.001 0.000 1.173 54 R HN 0.432 nan 8.270 nan 0.000 0.456 55 F N 0.681 120.643 119.950 0.019 0.000 2.589 55 F HA -0.151 4.376 4.527 -0.000 0.000 0.352 55 F C 1.968 177.778 175.800 0.016 0.000 1.168 55 F CA -0.406 57.603 58.000 0.015 0.000 1.353 55 F CB 0.536 39.543 39.000 0.012 0.000 1.116 55 F HN 0.284 nan 8.300 nan 0.000 0.608 56 V N 2.763 122.823 119.914 0.243 0.000 2.407 56 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 56 V C 2.383 178.536 176.094 0.099 0.000 1.055 56 V CA 2.339 64.713 62.300 0.124 0.000 1.049 56 V CB -0.780 31.091 31.823 0.081 0.000 0.662 56 V HN 0.780 nan 8.190 nan 0.000 0.455 57 R N 0.813 121.371 120.500 0.098 0.000 2.200 57 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 57 R C 0.894 177.243 176.300 0.082 0.000 1.127 57 R CA 1.269 57.407 56.100 0.063 0.000 0.989 57 R CB -0.581 29.732 30.300 0.021 0.000 0.869 57 R HN 0.450 nan 8.270 nan 0.000 0.459 58 D N 1.434 121.906 120.400 0.120 0.000 2.425 58 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 58 D C 0.160 176.502 176.300 0.070 0.000 1.147 58 D CA 0.061 54.121 54.000 0.100 0.000 0.879 58 D CB 0.887 41.752 40.800 0.108 0.000 1.179 58 D HN 0.264 nan 8.370 nan 0.000 0.456 59 R N 2.692 123.225 120.500 0.056 0.000 2.397 59 R HA 0.154 4.494 4.340 -0.000 0.000 0.241 59 R C 0.535 176.860 176.300 0.042 0.000 0.914 59 R CA -0.390 55.737 56.100 0.045 0.000 1.071 59 R CB 0.704 31.026 30.300 0.037 0.000 1.116 59 R HN 0.206 nan 8.270 nan 0.000 0.524 60 R N 2.477 123.003 120.500 0.043 0.000 2.679 60 R HA 0.079 4.419 4.340 -0.000 0.000 0.268 60 R C -1.987 174.338 176.300 0.042 0.000 1.044 60 R CA -1.143 54.979 56.100 0.038 0.000 1.105 60 R CB -0.139 30.181 30.300 0.033 0.000 0.989 60 R HN -0.030 nan 8.270 nan 0.000 0.447 61 P HA 0.004 nan 4.420 nan 0.000 0.272 61 P C -0.730 176.602 177.300 0.053 0.000 1.230 61 P CA -0.174 62.955 63.100 0.048 0.000 0.788 61 P CB 0.489 32.215 31.700 0.043 0.000 0.949 62 D N 1.302 121.746 120.400 0.073 0.000 2.378 62 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 62 D C -1.767 174.551 176.300 0.029 0.000 1.180 62 D CA -0.537 53.507 54.000 0.073 0.000 0.895 62 D CB -0.662 40.231 40.800 0.155 0.000 1.192 62 D HN 0.307 nan 8.370 nan 0.000 0.438 63 P HA -0.020 nan 4.420 nan 0.000 0.266 63 P C -0.038 177.396 177.300 0.224 0.000 1.193 63 P CA 0.063 63.158 63.100 -0.009 0.000 0.770 63 P CB 0.288 31.869 31.700 -0.198 0.000 0.836 64 T N -1.493 113.185 114.554 0.207 0.000 2.927 64 T HA 0.471 4.821 4.350 -0.000 0.000 0.286 64 T C -2.183 172.471 174.700 -0.076 0.000 1.040 64 T CA -2.243 59.937 62.100 0.134 0.000 1.010 64 T CB 1.152 70.021 68.868 0.001 0.000 1.177 64 T HN 0.027 nan 8.240 nan 0.000 0.546 65 P HA 0.056 nan 4.420 nan 0.000 0.229 65 P C 0.371 177.493 177.300 -0.297 0.000 1.150 65 P CA 0.697 63.346 63.100 -0.751 0.000 0.765 65 P CB -0.033 31.148 31.700 -0.864 0.000 0.783 66 D N -1.433 118.867 120.400 -0.166 0.000 2.350 66 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 66 D C 0.459 176.740 176.300 -0.031 0.000 1.031 66 D CA 0.704 54.651 54.000 -0.088 0.000 0.861 66 D CB 0.051 40.809 40.800 -0.071 0.000 0.926 66 D HN 0.221 nan 8.370 nan 0.000 0.520 67 D N -0.032 120.370 120.400 0.004 0.000 2.494 67 D HA 0.455 5.095 4.640 -0.000 0.000 0.259 67 D C 0.220 176.561 176.300 0.069 0.000 1.109 67 D CA -0.715 53.306 54.000 0.035 0.000 1.040 67 D CB 0.975 41.801 40.800 0.043 0.000 1.175 67 D HN -0.113 nan 8.370 nan 0.000 0.584 68 A N -0.269 122.581 122.820 0.050 0.000 2.531 68 A HA 0.477 4.797 4.320 -0.000 0.000 0.236 68 A C -0.166 177.479 177.584 0.103 0.000 1.062 68 A CA 0.433 52.503 52.037 0.054 0.000 0.760 68 A CB -0.131 18.882 19.000 0.022 0.000 0.995 68 A HN 0.594 nan 8.150 nan 0.000 0.501 69 A N 1.666 124.557 122.820 0.118 0.000 2.594 69 A HA 0.585 4.904 4.320 -0.000 0.000 0.296 69 A C 0.281 177.928 177.584 0.105 0.000 1.061 69 A CA -0.453 51.683 52.037 0.165 0.000 0.689 69 A CB 0.232 19.468 19.000 0.393 0.000 1.280 69 A HN 0.707 nan 8.150 nan 0.000 0.406 70 I N -0.091 120.529 120.570 0.083 0.000 2.439 70 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 70 I C -0.138 175.924 176.117 -0.092 0.000 1.139 70 I CA 1.359 62.656 61.300 -0.005 0.000 1.438 70 I CB -0.133 37.872 38.000 0.008 0.000 1.085 70 I HN 0.576 nan 8.210 nan 0.000 0.427 71 Y N 0.006 120.347 120.300 0.069 0.000 2.391 71 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 71 Y C -0.156 175.888 175.900 0.239 0.000 0.965 71 Y CA -1.040 57.141 58.100 0.135 0.000 1.067 71 Y CB 1.354 39.942 38.460 0.212 0.000 1.199 71 Y HN -0.149 nan 8.280 nan 0.000 0.450 72 N N 2.796 121.707 118.700 0.352 0.000 2.824 72 N HA 0.162 4.902 4.740 -0.000 0.000 0.224 72 N C -2.239 173.434 175.510 0.272 0.000 1.418 72 N CA -0.304 52.937 53.050 0.318 0.000 0.743 72 N CB 0.431 39.059 38.487 0.235 0.000 1.395 72 N HN 0.606 nan 8.380 nan 0.000 0.548 73 D N 0.115 120.708 120.400 0.322 0.000 2.575 73 D HA 0.306 4.946 4.640 -0.000 0.000 0.236 73 D C -0.156 176.311 176.300 0.277 0.000 1.075 73 D CA -0.173 53.981 54.000 0.256 0.000 0.860 73 D CB 1.904 42.842 40.800 0.229 0.000 1.475 73 D HN 0.444 nan 8.370 nan 0.000 0.474 74 D N -0.514 120.006 120.400 0.200 0.000 2.539 74 D HA 0.148 4.788 4.640 -0.000 0.000 0.276 74 D C 0.945 177.344 176.300 0.166 0.000 1.206 74 D CA -0.666 53.455 54.000 0.203 0.000 1.081 74 D CB 0.254 41.153 40.800 0.165 0.000 1.142 74 D HN 0.235 nan 8.370 nan 0.000 0.595 75 F N -0.236 119.741 119.950 0.046 0.000 2.095 75 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 75 F C 2.287 178.080 175.800 -0.013 0.000 1.104 75 F CA 2.051 60.046 58.000 -0.009 0.000 1.232 75 F CB 0.058 39.045 39.000 -0.021 0.000 0.987 75 F HN 0.541 nan 8.300 nan 0.000 0.475 76 E N -0.056 120.251 120.200 0.178 0.000 2.110 76 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 76 E C 1.988 178.595 176.600 0.012 0.000 0.988 76 E CA 1.634 58.093 56.400 0.098 0.000 0.804 76 E CB -0.103 29.670 29.700 0.122 0.000 0.745 76 E HN 0.565 nan 8.360 nan 0.000 0.458 77 E N 0.344 120.559 120.200 0.024 0.000 2.106 77 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 77 E C 2.202 178.792 176.600 -0.015 0.000 0.984 77 E CA 0.774 57.188 56.400 0.023 0.000 0.806 77 E CB 0.006 29.739 29.700 0.056 0.000 0.750 77 E HN 0.286 nan 8.360 nan 0.000 0.458 78 L N 1.024 122.191 121.223 -0.094 0.000 2.046 78 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 78 L C 2.602 179.352 176.870 -0.199 0.000 1.077 78 L CA 1.252 55.989 54.840 -0.172 0.000 0.747 78 L CB -0.321 41.517 42.059 -0.368 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.432 79 K N 0.003 120.225 120.400 -0.297 0.000 2.057 79 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 79 K C 2.089 178.675 176.600 -0.023 0.000 1.049 79 K CA 1.470 57.630 56.287 -0.212 0.000 0.931 79 K CB 0.007 32.398 32.500 -0.182 0.000 0.714 79 K HN 0.335 nan 8.250 nan 0.000 0.440 80 Q N 0.012 119.816 119.800 0.007 0.000 2.096 80 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 80 Q C 2.195 178.261 176.000 0.111 0.000 0.982 80 Q CA 1.773 57.610 55.803 0.057 0.000 0.850 80 Q CB -0.016 28.752 28.738 0.049 0.000 0.901 80 Q HN 0.279 nan 8.270 nan 0.000 0.422 81 R N -0.472 120.106 120.500 0.129 0.000 2.092 81 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 81 R C 2.297 178.810 176.300 0.355 0.000 1.119 81 R CA 1.128 57.373 56.100 0.241 0.000 0.970 81 R CB -0.195 30.210 30.300 0.175 0.000 0.864 81 R HN 0.110 nan 8.270 nan 0.000 0.440 82 V N 1.227 121.309 119.914 0.281 0.000 2.307 82 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 82 V C 2.163 178.466 176.094 0.350 0.000 1.045 82 V CA 1.648 64.119 62.300 0.284 0.000 1.024 82 V CB -0.307 31.588 31.823 0.119 0.000 0.651 82 V HN 0.243 nan 8.190 nan 0.000 0.449 83 E N -0.051 120.302 120.200 0.255 0.000 2.204 83 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 83 E C 2.288 179.039 176.600 0.252 0.000 0.989 83 E CA 0.707 57.269 56.400 0.270 0.000 0.824 83 E CB -0.359 29.423 29.700 0.137 0.000 0.756 83 E HN 0.490 nan 8.360 nan 0.000 0.477 84 R N 0.827 121.428 120.500 0.169 0.000 2.117 84 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 84 R C 2.247 178.560 176.300 0.022 0.000 1.143 84 R CA 0.974 57.117 56.100 0.071 0.000 0.968 84 R CB -0.249 30.078 30.300 0.046 0.000 0.863 84 R HN 0.168 nan 8.270 nan 0.000 0.444 85 L N -0.379 120.877 121.223 0.055 0.000 2.376 85 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 85 L C 1.208 177.997 176.870 -0.136 0.000 1.133 85 L CA 0.789 55.584 54.840 -0.075 0.000 0.816 85 L CB -0.154 41.833 42.059 -0.120 0.000 0.933 85 L HN 0.219 nan 8.230 nan 0.000 0.449 86 Y N -1.189 119.153 120.300 0.070 0.000 2.466 86 Y HA -0.027 4.522 4.550 -0.000 0.000 0.272 86 Y C 2.682 178.591 175.900 0.014 0.000 1.169 86 Y CA 0.467 58.606 58.100 0.065 0.000 1.285 86 Y CB -0.095 38.418 38.460 0.090 0.000 1.078 86 Y HN 0.192 nan 8.280 nan 0.000 0.523 87 S N -0.730 115.016 115.700 0.077 0.000 2.423 87 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 87 S C 2.066 176.639 174.600 -0.045 0.000 1.014 87 S CA 0.909 59.111 58.200 0.004 0.000 0.965 87 S CB -0.652 62.510 63.200 -0.064 0.000 0.785 87 S HN 0.611 nan 8.310 nan 0.000 0.495 88 G N 0.576 109.328 108.800 -0.080 0.000 2.143 88 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 88 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 88 G C 0.316 175.062 174.900 -0.256 0.000 0.991 88 G CA 0.497 45.539 45.100 -0.097 0.000 0.689 88 G HN 0.639 nan 8.290 nan 0.000 0.522 89 Q N -1.036 118.476 119.800 -0.479 0.000 2.112 89 Q HA 0.367 4.706 4.340 -0.000 0.000 0.222 89 Q C 0.389 175.567 176.000 -1.369 0.000 0.798 89 Q CA -0.143 54.985 55.803 -1.125 0.000 1.060 89 Q CB 1.731 30.042 28.738 -0.710 0.000 1.184 89 Q HN 0.349 nan 8.270 nan 0.000 0.475 90 V N 1.553 121.018 119.914 -0.749 0.000 2.276 90 V HA 0.043 4.163 4.120 -0.000 0.000 0.249 90 V C 0.312 176.191 176.094 -0.358 0.000 1.160 90 V CA -0.082 61.897 62.300 -0.534 0.000 1.042 90 V CB -0.788 30.847 31.823 -0.314 0.000 1.224 90 V HN 0.485 nan 8.190 nan 0.000 0.496 91 W N 2.046 123.320 121.300 -0.042 0.000 2.374 91 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 91 W C 2.224 178.725 176.519 -0.029 0.000 1.218 91 W CA 0.409 57.737 57.345 -0.029 0.000 1.245 91 W CB -0.347 29.098 29.460 -0.026 0.000 1.126 91 W HN 0.403 nan 8.180 nan 0.000 0.545 92 M N 0.089 119.762 119.600 0.123 0.000 2.460 92 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 92 M C 0.966 177.286 176.300 0.034 0.000 1.071 92 M CA 1.254 56.592 55.300 0.064 0.000 1.096 92 M CB -0.123 32.485 32.600 0.013 0.000 1.408 92 M HN -0.128 nan 8.290 nan 0.000 0.463 93 E N -0.068 120.138 120.200 0.010 0.000 2.499 93 E HA 0.116 4.466 4.350 -0.000 0.000 0.199 93 E C -0.753 175.866 176.600 0.031 0.000 1.016 93 E CA 0.222 56.626 56.400 0.008 0.000 0.933 93 E CB 0.191 29.874 29.700 -0.028 0.000 1.050 93 E HN 0.179 nan 8.360 nan 0.000 0.462 94 D N 1.155 121.599 120.400 0.072 0.000 2.542 94 D HA 0.273 4.913 4.640 -0.000 0.000 0.252 94 D C -2.521 173.833 176.300 0.089 0.000 1.222 94 D CA -2.159 51.895 54.000 0.090 0.000 0.895 94 D CB 1.636 42.520 40.800 0.140 0.000 1.207 94 D HN -0.219 nan 8.370 nan 0.000 0.558 95 P HA 0.205 nan 4.420 nan 0.000 0.270 95 P C -2.528 174.796 177.300 0.041 0.000 1.221 95 P CA -0.836 62.292 63.100 0.046 0.000 0.788 95 P CB -0.084 31.637 31.700 0.036 0.000 0.904 96 P HA 0.085 nan 4.420 nan 0.000 0.276 96 P C -0.336 176.984 177.300 0.033 0.000 1.244 96 P CA -0.254 62.867 63.100 0.033 0.000 0.801 96 P CB 0.618 32.336 31.700 0.031 0.000 1.006 97 S N 1.167 116.889 115.700 0.037 0.000 2.686 97 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 97 S C -0.000 174.618 174.600 0.030 0.000 1.194 97 S CA -0.564 57.655 58.200 0.032 0.000 0.990 97 S CB 0.557 63.777 63.200 0.034 0.000 1.029 97 S HN 0.276 nan 8.310 nan 0.000 0.560 98 K N 0.048 120.460 120.400 0.019 0.000 2.318 98 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 98 K C -1.082 175.507 176.600 -0.018 0.000 0.942 98 K CA -0.475 55.818 56.287 0.010 0.000 0.808 98 K CB 2.120 34.627 32.500 0.011 0.000 1.189 98 K HN 0.769 nan 8.250 nan 0.000 0.428 99 I N 0.612 121.158 120.570 -0.040 0.000 2.722 99 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 99 I C -1.512 174.510 176.117 -0.158 0.000 1.161 99 I CA -0.707 60.500 61.300 -0.155 0.000 1.032 99 I CB 2.216 40.086 38.000 -0.216 0.000 1.244 99 I HN 0.552 nan 8.210 nan 0.000 0.421 100 R N 5.223 125.583 120.500 -0.234 0.000 2.564 100 R HA 0.499 4.838 4.340 -0.000 0.000 0.284 100 R C -2.240 173.874 176.300 -0.311 0.000 1.031 100 R CA -0.513 55.470 56.100 -0.196 0.000 0.904 100 R CB 1.561 31.807 30.300 -0.090 0.000 1.199 100 R HN 0.572 nan 8.270 nan 0.000 0.443 101 Y N 3.566 123.679 120.300 -0.313 0.000 2.352 101 Y HA 0.450 5.000 4.550 -0.000 0.000 0.339 101 Y C -0.716 174.920 175.900 -0.440 0.000 0.992 101 Y CA -0.598 57.366 58.100 -0.225 0.000 1.100 101 Y CB 1.461 39.817 38.460 -0.174 0.000 1.192 101 Y HN 0.390 nan 8.280 nan 0.000 0.458 102 F N 2.728 122.757 119.950 0.132 0.000 2.347 102 F HA 0.508 5.035 4.527 -0.000 0.000 0.366 102 F C -0.500 175.334 175.800 0.056 0.000 1.107 102 F CA -1.055 56.989 58.000 0.074 0.000 1.058 102 F CB 0.952 39.982 39.000 0.050 0.000 1.236 102 F HN 0.086 nan 8.300 nan 0.000 0.456 103 V N 3.192 123.177 119.914 0.119 0.000 2.394 103 V HA 0.717 4.837 4.120 -0.000 0.000 0.282 103 V C -0.141 175.994 176.094 0.068 0.000 1.031 103 V CA -0.377 61.950 62.300 0.045 0.000 0.881 103 V CB 1.488 33.277 31.823 -0.056 0.000 0.982 103 V HN 0.816 nan 8.190 nan 0.000 0.451 104 S N 3.226 118.963 115.700 0.062 0.000 2.671 104 S HA 0.515 4.985 4.470 -0.000 0.000 0.277 104 S C -0.014 174.626 174.600 0.066 0.000 1.165 104 S CA -0.491 57.754 58.200 0.074 0.000 0.822 104 S CB 1.768 65.016 63.200 0.081 0.000 1.150 104 S HN 0.779 nan 8.310 nan 0.000 0.479 105 N N -0.245 118.502 118.700 0.080 0.000 2.735 105 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 105 N C -0.623 174.949 175.510 0.105 0.000 1.083 105 N CA 0.680 53.779 53.050 0.082 0.000 0.703 105 N CB -0.946 37.577 38.487 0.060 0.000 1.005 105 N HN 0.607 nan 8.380 nan 0.000 0.550 106 V N 1.314 121.312 119.914 0.139 0.000 2.450 106 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 106 V C 0.640 176.854 176.094 0.200 0.000 1.019 106 V CA 0.812 63.212 62.300 0.167 0.000 1.062 106 V CB 0.952 32.863 31.823 0.146 0.000 0.979 106 V HN 0.108 nan 8.190 nan 0.000 0.477 107 E N 3.739 124.010 120.200 0.119 0.000 2.216 107 E HA 0.680 5.029 4.350 -0.000 0.000 0.260 107 E C -0.508 175.994 176.600 -0.164 0.000 0.880 107 E CA -0.492 55.890 56.400 -0.029 0.000 0.765 107 E CB 2.098 31.823 29.700 0.043 0.000 1.174 107 E HN 0.764 nan 8.360 nan 0.000 0.417 108 A N 3.372 125.994 122.820 -0.330 0.000 2.325 108 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 108 A C -1.152 176.063 177.584 -0.614 0.000 1.155 108 A CA -0.442 51.417 52.037 -0.298 0.000 0.814 108 A CB 0.534 19.429 19.000 -0.175 0.000 1.206 108 A HN 0.519 nan 8.150 nan 0.000 0.482 109 F N 0.097 120.064 119.950 0.028 0.000 2.578 109 F HA 0.340 4.866 4.527 -0.000 0.000 0.311 109 F C 0.273 176.094 175.800 0.035 0.000 1.094 109 F CA -0.446 57.574 58.000 0.033 0.000 0.923 109 F CB 2.055 41.073 39.000 0.030 0.000 1.230 109 F HN 0.632 nan 8.300 nan 0.000 0.450 110 E N 1.901 122.226 120.200 0.208 0.000 2.417 110 E HA 0.381 4.730 4.350 -0.000 0.000 0.261 110 E C -0.128 176.562 176.600 0.152 0.000 1.000 110 E CA -0.089 56.400 56.400 0.148 0.000 0.919 110 E CB 0.854 30.623 29.700 0.115 0.000 0.955 110 E HN 0.677 nan 8.360 nan 0.000 0.455 111 A N 4.208 127.108 122.820 0.134 0.000 3.847 111 A HA 0.344 4.664 4.320 -0.000 0.000 0.152 111 A C -0.181 177.465 177.584 0.103 0.000 1.527 111 A CA -0.514 51.596 52.037 0.123 0.000 1.022 111 A CB 0.549 19.635 19.000 0.144 0.000 1.715 111 A HN 0.578 nan 8.150 nan 0.000 0.650 112 E N 0.238 120.501 120.200 0.105 0.000 2.214 112 E HA 0.313 4.663 4.350 -0.000 0.000 0.274 112 E C -0.954 175.693 176.600 0.079 0.000 0.977 112 E CA -0.514 55.934 56.400 0.081 0.000 0.827 112 E CB 1.112 30.853 29.700 0.068 0.000 1.130 112 E HN 0.664 nan 8.360 nan 0.000 0.394 113 N N 0.860 119.593 118.700 0.054 0.000 2.754 113 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 113 N C 0.572 176.108 175.510 0.044 0.000 1.093 113 N CA 1.627 54.698 53.050 0.035 0.000 0.699 113 N CB -1.343 37.153 38.487 0.014 0.000 1.016 113 N HN 0.907 nan 8.380 nan 0.000 0.552 114 G N -1.521 107.316 108.800 0.061 0.000 2.196 114 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.268 114 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.268 114 G C 0.023 174.992 174.900 0.115 0.000 0.975 114 G CA 0.875 46.020 45.100 0.074 0.000 0.648 114 G HN 0.758 nan 8.290 nan 0.000 0.538 115 E N -0.518 119.767 120.200 0.141 0.000 2.371 115 E HA 0.628 4.978 4.350 -0.000 0.000 0.257 115 E C 0.420 177.132 176.600 0.187 0.000 1.134 115 E CA -0.247 56.287 56.400 0.224 0.000 0.919 115 E CB 0.831 30.733 29.700 0.335 0.000 1.025 115 E HN 0.326 nan 8.360 nan 0.000 0.438 116 L N 1.585 122.910 121.223 0.170 0.000 2.362 116 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 116 L C -0.783 176.126 176.870 0.065 0.000 0.998 116 L CA -1.019 53.874 54.840 0.088 0.000 0.820 116 L CB 1.661 43.707 42.059 -0.021 0.000 1.270 116 L HN 0.366 nan 8.230 nan 0.000 0.415 117 D N 2.640 123.108 120.400 0.114 0.000 2.274 117 D HA 0.447 5.087 4.640 -0.000 0.000 0.239 117 D C -0.644 175.766 176.300 0.183 0.000 1.104 117 D CA -0.013 54.059 54.000 0.120 0.000 0.840 117 D CB 2.395 43.280 40.800 0.141 0.000 1.100 117 D HN 0.018 nan 8.370 nan 0.000 0.477 118 V N 3.483 123.467 119.914 0.117 0.000 2.531 118 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 118 V C 0.074 176.266 176.094 0.162 0.000 1.034 118 V CA -0.834 61.548 62.300 0.137 0.000 0.865 118 V CB 1.783 33.647 31.823 0.068 0.000 0.995 118 V HN 0.325 nan 8.190 nan 0.000 0.424 119 L N 4.137 125.475 121.223 0.192 0.000 2.331 119 L HA 0.910 5.250 4.340 -0.000 0.000 0.275 119 L C 0.118 177.052 176.870 0.107 0.000 1.022 119 L CA -0.182 54.740 54.840 0.137 0.000 0.812 119 L CB 2.078 44.240 42.059 0.172 0.000 1.257 119 L HN 0.869 nan 8.230 nan 0.000 0.435 120 S N 0.388 116.108 115.700 0.034 0.000 2.588 120 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 120 S C -1.296 173.292 174.600 -0.021 0.000 1.157 120 S CA -1.146 57.055 58.200 0.002 0.000 0.824 120 S CB 1.867 65.017 63.200 -0.082 0.000 1.126 120 S HN 0.465 nan 8.310 nan 0.000 0.464 121 N N 0.384 119.082 118.700 -0.004 0.000 2.430 121 N HA 0.681 5.421 4.740 -0.000 0.000 0.292 121 N C -1.170 174.346 175.510 0.011 0.000 1.051 121 N CA -0.424 52.629 53.050 0.004 0.000 0.917 121 N CB 0.980 39.481 38.487 0.024 0.000 1.164 121 N HN 0.677 nan 8.380 nan 0.000 0.484 122 I N 1.510 122.095 120.570 0.025 0.000 2.498 122 I HA 0.349 4.518 4.170 -0.000 0.000 0.290 122 I C -0.715 175.464 176.117 0.104 0.000 1.032 122 I CA -0.670 60.673 61.300 0.072 0.000 1.073 122 I CB 2.410 40.452 38.000 0.070 0.000 1.251 122 I HN 0.137 nan 8.210 nan 0.000 0.426 123 L N 7.252 128.573 121.223 0.162 0.000 2.325 123 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 123 L C -1.305 175.678 176.870 0.189 0.000 1.004 123 L CA -0.657 54.280 54.840 0.161 0.000 0.823 123 L CB 1.726 43.896 42.059 0.184 0.000 1.236 123 L HN 0.347 nan 8.230 nan 0.000 0.415 124 V N 5.457 125.388 119.914 0.029 0.000 2.409 124 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 124 V C -0.985 174.997 176.094 -0.188 0.000 1.020 124 V CA -0.511 61.673 62.300 -0.194 0.000 0.848 124 V CB 1.581 33.123 31.823 -0.468 0.000 0.990 124 V HN 0.542 nan 8.190 nan 0.000 0.430 125 Y N 4.882 125.080 120.300 -0.169 0.000 2.342 125 Y HA 0.586 5.135 4.550 -0.000 0.000 0.338 125 Y C 0.629 176.422 175.900 -0.178 0.000 0.965 125 Y CA -0.391 57.645 58.100 -0.107 0.000 1.159 125 Y CB 1.283 39.762 38.460 0.033 0.000 1.157 125 Y HN 0.523 nan 8.280 nan 0.000 0.486 126 R N 3.707 124.139 120.500 -0.113 0.000 2.514 126 R HA 0.466 4.806 4.340 -0.000 0.000 0.301 126 R C -0.985 175.312 176.300 -0.004 0.000 0.962 126 R CA -0.851 55.197 56.100 -0.087 0.000 0.882 126 R CB 1.399 31.621 30.300 -0.131 0.000 1.143 126 R HN 0.633 nan 8.270 nan 0.000 0.452 127 N N 2.757 121.467 118.700 0.017 0.000 2.238 127 N HA 0.451 5.191 4.740 -0.000 0.000 0.302 127 N C -1.014 174.507 175.510 0.019 0.000 1.072 127 N CA -0.754 52.313 53.050 0.029 0.000 0.792 127 N CB 2.770 41.283 38.487 0.043 0.000 1.425 127 N HN 0.585 nan 8.380 nan 0.000 0.478 128 R N 0.514 121.025 120.500 0.020 0.000 2.734 128 R HA 0.544 4.884 4.340 -0.000 0.000 0.271 128 R C -0.066 176.246 176.300 0.020 0.000 1.021 128 R CA -0.619 55.494 56.100 0.021 0.000 0.893 128 R CB 1.270 31.584 30.300 0.024 0.000 1.244 128 R HN 0.397 nan 8.270 nan 0.000 0.464 129 R N -0.211 120.302 120.500 0.021 0.000 3.815 129 R HA -0.222 4.118 4.340 -0.000 0.000 0.470 129 R C 0.965 177.274 176.300 0.015 0.000 0.241 129 R CA 1.647 57.758 56.100 0.019 0.000 1.481 129 R CB -1.565 28.746 30.300 0.018 0.000 0.988 129 R HN 0.920 nan 8.270 nan 0.000 0.570 130 Q N -0.119 119.688 119.800 0.012 0.000 2.159 130 Q HA 0.094 4.434 4.340 -0.000 0.000 0.194 130 Q C 1.682 177.688 176.000 0.010 0.000 0.968 130 Q CA 2.391 58.200 55.803 0.010 0.000 0.837 130 Q CB 0.069 28.811 28.738 0.007 0.000 0.920 130 Q HN 0.851 nan 8.270 nan 0.000 0.485 131 T N -2.496 112.064 114.554 0.009 0.000 3.091 131 T HA 0.278 4.628 4.350 -0.000 0.000 0.277 131 T C 0.098 174.803 174.700 0.008 0.000 0.996 131 T CA -0.319 61.786 62.100 0.008 0.000 0.897 131 T CB 0.352 69.223 68.868 0.005 0.000 1.109 131 T HN -0.016 nan 8.240 nan 0.000 0.534 132 E N 1.450 121.656 120.200 0.009 0.000 2.316 132 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 132 E C -1.016 175.588 176.600 0.007 0.000 1.029 132 E CA -0.479 55.924 56.400 0.006 0.000 0.871 132 E CB 1.608 31.313 29.700 0.009 0.000 1.022 132 E HN 0.146 nan 8.360 nan 0.000 0.418 133 V N 2.706 122.616 119.914 -0.007 0.000 2.711 133 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 133 V C -0.266 175.778 176.094 -0.084 0.000 1.097 133 V CA -0.802 61.489 62.300 -0.014 0.000 0.906 133 V CB 2.047 33.885 31.823 0.025 0.000 1.015 133 V HN 0.877 nan 8.190 nan 0.000 0.427 134 T N 1.198 115.665 114.554 -0.144 0.000 2.903 134 T HA 0.894 5.244 4.350 -0.000 0.000 0.299 134 T C -1.092 173.334 174.700 -0.457 0.000 1.093 134 T CA -0.854 61.095 62.100 -0.252 0.000 1.002 134 T CB 2.124 70.905 68.868 -0.146 0.000 1.127 134 T HN 0.413 nan 8.240 nan 0.000 0.488 135 V N 1.835 121.377 119.914 -0.620 0.000 2.760 135 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 135 V C -1.283 174.391 176.094 -0.701 0.000 1.077 135 V CA -0.869 61.008 62.300 -0.705 0.000 0.910 135 V CB 1.846 33.208 31.823 -0.768 0.000 1.008 135 V HN 1.093 nan 8.190 nan 0.000 0.424 136 H N 0.891 119.829 119.070 -0.220 0.000 2.768 136 H HA 0.773 5.329 4.556 -0.000 0.000 0.371 136 H C -0.191 175.100 175.328 -0.062 0.000 1.151 136 H CA -0.535 55.462 56.048 -0.085 0.000 1.165 136 H CB 2.178 31.953 29.762 0.023 0.000 1.722 136 H HN 0.772 nan 8.280 nan 0.000 0.543 137 T N 1.103 115.707 114.554 0.082 0.000 2.861 137 T HA 0.756 5.105 4.350 -0.000 0.000 0.287 137 T C -1.121 173.609 174.700 0.050 0.000 1.003 137 T CA -0.864 61.266 62.100 0.050 0.000 0.977 137 T CB 0.942 69.814 68.868 0.007 0.000 0.996 137 T HN 0.272 nan 8.240 nan 0.000 0.448 138 L N 1.287 122.532 121.223 0.035 0.000 2.465 138 L HA 0.831 5.171 4.340 -0.000 0.000 0.257 138 L C 0.462 177.316 176.870 -0.027 0.000 0.988 138 L CA -0.917 53.923 54.840 0.001 0.000 0.827 138 L CB 1.715 43.782 42.059 0.014 0.000 1.397 138 L HN 1.022 nan 8.230 nan 0.000 0.410 139 G N 0.143 108.906 108.800 -0.063 0.000 2.400 139 G HA2 0.677 4.637 3.960 -0.000 0.000 0.301 139 G HA3 0.677 4.637 3.960 -0.000 0.000 0.301 139 G C -1.000 173.845 174.900 -0.092 0.000 1.154 139 G CA -0.451 44.606 45.100 -0.071 0.000 0.852 139 G HN 0.645 nan 8.290 nan 0.000 0.511 140 R N 1.078 121.526 120.500 -0.086 0.000 2.534 140 R HA 0.405 4.745 4.340 -0.000 0.000 0.301 140 R C -1.006 175.252 176.300 -0.071 0.000 0.961 140 R CA -0.522 55.512 56.100 -0.109 0.000 0.871 140 R CB 1.461 31.677 30.300 -0.140 0.000 1.170 140 R HN 0.543 nan 8.270 nan 0.000 0.446 141 E N 3.364 123.518 120.200 -0.077 0.000 2.235 141 E HA 0.218 4.568 4.350 -0.000 0.000 0.252 141 E C -1.376 175.203 176.600 -0.035 0.000 0.886 141 E CA -0.810 55.570 56.400 -0.033 0.000 0.767 141 E CB 1.790 31.469 29.700 -0.036 0.000 1.205 141 E HN 0.451 nan 8.360 nan 0.000 0.421 142 D N 2.044 122.442 120.400 -0.003 0.000 2.228 142 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 142 D C -0.475 175.765 176.300 -0.100 0.000 0.995 142 D CA -0.517 53.466 54.000 -0.029 0.000 0.903 142 D CB 1.467 42.311 40.800 0.074 0.000 1.205 142 D HN 0.108 nan 8.370 nan 0.000 0.459 143 K N 1.396 121.629 120.400 -0.278 0.000 2.307 143 K HA 0.503 4.822 4.320 -0.000 0.000 0.263 143 K C -0.583 175.716 176.600 -0.502 0.000 0.973 143 K CA -0.569 55.423 56.287 -0.492 0.000 0.846 143 K CB 1.676 33.589 32.500 -0.979 0.000 1.100 143 K HN 0.218 nan 8.250 nan 0.000 0.438 144 L N 3.386 124.529 121.223 -0.135 0.000 2.331 144 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 144 L C 0.030 177.133 176.870 0.389 0.000 1.022 144 L CA -1.064 53.818 54.840 0.070 0.000 0.812 144 L CB 1.620 43.579 42.059 -0.166 0.000 1.257 144 L HN 0.627 nan 8.230 nan 0.000 0.435 145 R N 0.948 121.717 120.500 0.448 0.000 2.807 145 R HA 0.502 4.842 4.340 -0.000 0.000 0.276 145 R C -0.888 175.557 176.300 0.241 0.000 0.979 145 R CA -0.966 55.331 56.100 0.328 0.000 0.928 145 R CB 1.554 31.945 30.300 0.150 0.000 1.191 145 R HN 0.422 nan 8.270 nan 0.000 0.471 146 Q N 0.944 120.807 119.800 0.105 0.000 2.315 146 Q HA -0.009 4.330 4.340 -0.000 0.000 0.289 146 Q C -1.166 174.761 176.000 -0.122 0.000 1.044 146 Q CA 1.227 56.948 55.803 -0.137 0.000 0.920 146 Q CB 0.675 29.338 28.738 -0.126 0.000 1.214 146 Q HN 0.665 nan 8.270 nan 0.000 0.392 147 D N 2.352 122.630 120.400 -0.203 0.000 2.429 147 D HA 0.306 4.946 4.640 -0.000 0.000 0.255 147 D C -0.776 175.436 176.300 -0.146 0.000 1.257 147 D CA -0.223 53.705 54.000 -0.121 0.000 0.890 147 D CB 0.349 41.114 40.800 -0.059 0.000 1.267 147 D HN 0.615 nan 8.370 nan 0.000 0.521 148 G N 2.831 111.549 108.800 -0.137 0.000 2.299 148 G HA2 0.164 4.124 3.960 -0.000 0.000 0.256 148 G HA3 0.164 4.124 3.960 -0.000 0.000 0.256 148 G C 0.036 174.878 174.900 -0.097 0.000 1.259 148 G CA -0.532 44.485 45.100 -0.138 0.000 0.943 148 G HN 0.553 nan 8.290 nan 0.000 0.479 149 N N 2.568 121.211 118.700 -0.095 0.000 2.446 149 N HA 0.666 5.406 4.740 -0.000 0.000 0.265 149 N C 0.230 175.648 175.510 -0.153 0.000 0.975 149 N CA -0.097 52.870 53.050 -0.138 0.000 0.928 149 N CB 2.271 40.704 38.487 -0.089 0.000 1.160 149 N HN 0.871 nan 8.380 nan 0.000 0.495 150 G N 0.590 109.202 108.800 -0.313 0.000 2.339 150 G HA2 0.259 4.219 3.960 -0.000 0.000 0.275 150 G HA3 0.259 4.219 3.960 -0.000 0.000 0.275 150 G C -2.074 172.440 174.900 -0.644 0.000 1.323 150 G CA -0.968 43.957 45.100 -0.292 0.000 0.927 150 G HN 0.365 nan 8.290 nan 0.000 0.486 151 F N 0.061 119.920 119.950 -0.152 0.000 2.629 151 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 151 F C 0.288 175.982 175.800 -0.175 0.000 1.081 151 F CA -0.825 57.002 58.000 -0.288 0.000 0.954 151 F CB 2.679 41.283 39.000 -0.661 0.000 1.337 151 F HN 0.327 nan 8.300 nan 0.000 0.474 152 K N 0.847 121.321 120.400 0.123 0.000 2.422 152 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 152 K C -1.648 175.064 176.600 0.187 0.000 0.933 152 K CA -1.037 55.335 56.287 0.142 0.000 0.798 152 K CB 3.115 35.679 32.500 0.106 0.000 1.238 152 K HN 0.431 nan 8.250 nan 0.000 0.428 153 V N 4.952 124.977 119.914 0.186 0.000 2.461 153 V HA 0.210 4.329 4.120 -0.000 0.000 0.275 153 V C 0.019 176.244 176.094 0.219 0.000 1.047 153 V CA 0.035 62.437 62.300 0.169 0.000 0.955 153 V CB 0.142 32.077 31.823 0.186 0.000 0.988 153 V HN 0.780 nan 8.190 nan 0.000 0.471 154 F N 5.809 125.820 119.950 0.102 0.000 2.724 154 F HA 0.625 5.152 4.527 -0.000 0.000 0.306 154 F C 0.593 176.476 175.800 0.138 0.000 1.100 154 F CA -0.516 57.548 58.000 0.107 0.000 1.255 154 F CB 0.267 39.313 39.000 0.076 0.000 1.072 154 F HN 0.266 nan 8.300 nan 0.000 0.589 155 R N 1.747 122.058 120.500 -0.314 0.000 2.574 155 R HA 0.513 4.853 4.340 -0.000 0.000 0.288 155 R C -1.410 174.838 176.300 -0.087 0.000 1.004 155 R CA -0.612 55.416 56.100 -0.121 0.000 0.895 155 R CB 2.255 32.444 30.300 -0.184 0.000 1.191 155 R HN 0.325 nan 8.270 nan 0.000 0.444 156 R N 1.765 122.243 120.500 -0.037 0.000 2.502 156 R HA 0.301 4.641 4.340 -0.000 0.000 0.298 156 R C -1.217 174.963 176.300 -0.200 0.000 1.018 156 R CA -0.497 55.527 56.100 -0.126 0.000 0.899 156 R CB 1.393 31.597 30.300 -0.160 0.000 1.181 156 R HN 0.479 nan 8.270 nan 0.000 0.444 157 K N 5.831 126.131 120.400 -0.168 0.000 2.274 157 K HA 0.398 4.717 4.320 -0.000 0.000 0.262 157 K C -1.309 175.116 176.600 -0.291 0.000 0.961 157 K CA -0.578 55.568 56.287 -0.234 0.000 0.833 157 K CB 1.006 33.407 32.500 -0.164 0.000 1.102 157 K HN 0.496 nan 8.250 nan 0.000 0.436 158 L N 5.894 126.900 121.223 -0.362 0.000 2.325 158 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 158 L C -0.819 175.917 176.870 -0.223 0.000 1.004 158 L CA -0.979 53.693 54.840 -0.281 0.000 0.823 158 L CB 1.482 43.349 42.059 -0.320 0.000 1.236 158 L HN 0.557 nan 8.230 nan 0.000 0.415 159 I N 4.457 124.928 120.570 -0.165 0.000 2.405 159 I HA 0.293 4.463 4.170 -0.000 0.000 0.280 159 I C -0.074 175.976 176.117 -0.111 0.000 1.027 159 I CA -0.038 61.173 61.300 -0.148 0.000 1.161 159 I CB 1.198 39.064 38.000 -0.224 0.000 1.300 159 I HN 0.389 nan 8.210 nan 0.000 0.463 160 L N 5.475 126.662 121.223 -0.059 0.000 2.416 160 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 160 L C 0.923 177.769 176.870 -0.040 0.000 1.161 160 L CA -0.085 54.746 54.840 -0.015 0.000 0.845 160 L CB 0.697 42.773 42.059 0.028 0.000 1.119 160 L HN 0.575 nan 8.230 nan 0.000 0.464 161 D N 1.689 122.077 120.400 -0.020 0.000 2.234 161 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 161 D C 0.631 176.917 176.300 -0.023 0.000 0.962 161 D CA 0.610 54.587 54.000 -0.039 0.000 0.855 161 D CB 0.281 41.063 40.800 -0.031 0.000 0.951 161 D HN 0.542 nan 8.370 nan 0.000 0.500 162 A N 0.307 123.132 122.820 0.009 0.000 2.292 162 A HA 0.465 4.785 4.320 -0.000 0.000 0.319 162 A C 1.121 178.717 177.584 0.021 0.000 1.206 162 A CA -0.503 51.540 52.037 0.009 0.000 0.835 162 A CB 1.725 20.734 19.000 0.015 0.000 1.164 162 A HN -0.130 nan 8.150 nan 0.000 0.505 163 R N 1.929 122.435 120.500 0.010 0.000 2.073 163 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 163 R C 0.037 176.349 176.300 0.020 0.000 1.120 163 R CA 1.779 57.890 56.100 0.017 0.000 0.967 163 R CB -0.336 29.968 30.300 0.005 0.000 0.862 163 R HN 0.465 nan 8.270 nan 0.000 0.436 164 V N 1.871 121.794 119.914 0.014 0.000 2.347 164 V HA 0.273 4.393 4.120 -0.000 0.000 0.280 164 V C -0.449 175.661 176.094 0.027 0.000 1.021 164 V CA -0.691 61.619 62.300 0.016 0.000 0.847 164 V CB 1.423 33.249 31.823 0.005 0.000 0.990 164 V HN 0.218 nan 8.190 nan 0.000 0.444 165 T N 5.295 119.877 114.554 0.048 0.000 2.814 165 T HA 0.158 4.508 4.350 -0.000 0.000 0.297 165 T C 0.423 175.159 174.700 0.061 0.000 0.956 165 T CA -0.046 62.107 62.100 0.089 0.000 1.123 165 T CB 0.367 69.303 68.868 0.113 0.000 0.902 165 T HN 0.673 nan 8.240 nan 0.000 0.528 166 Q N 2.832 122.649 119.800 0.028 0.000 3.035 166 Q HA 0.246 4.586 4.340 -0.000 0.000 0.354 166 Q C -0.595 175.400 176.000 -0.008 0.000 1.247 166 Q CA -0.287 55.507 55.803 -0.014 0.000 1.068 166 Q CB 0.338 29.038 28.738 -0.064 0.000 1.424 166 Q HN 0.526 nan 8.270 nan 0.000 0.486 167 D N -0.410 120.035 120.400 0.076 0.000 2.655 167 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 167 D C 0.259 176.617 176.300 0.097 0.000 1.229 167 D CA -0.503 53.568 54.000 0.118 0.000 0.807 167 D CB 1.553 42.543 40.800 0.317 0.000 1.514 167 D HN -0.091 nan 8.370 nan 0.000 0.444 168 K N 0.674 121.120 120.400 0.077 0.000 2.152 168 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 168 K C 0.513 177.148 176.600 0.059 0.000 1.048 168 K CA 1.331 57.651 56.287 0.055 0.000 0.933 168 K CB -0.184 32.343 32.500 0.044 0.000 0.721 168 K HN 0.521 nan 8.250 nan 0.000 0.447 169 N N -2.179 116.576 118.700 0.092 0.000 3.020 169 N HA 0.183 4.923 4.740 -0.000 0.000 0.248 169 N C -0.893 174.664 175.510 0.078 0.000 1.480 169 N CA -0.774 52.318 53.050 0.071 0.000 0.874 169 N CB 0.708 39.234 38.487 0.064 0.000 1.433 169 N HN -0.184 nan 8.380 nan 0.000 0.530 170 L N -0.057 121.138 121.223 -0.046 0.000 3.154 170 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 170 L C -0.798 175.791 176.870 -0.468 0.000 1.300 170 L CA -0.280 54.377 54.840 -0.305 0.000 1.028 170 L CB -0.086 41.794 42.059 -0.299 0.000 1.412 170 L HN 0.601 nan 8.230 nan 0.000 0.564 171 Y N 2.049 122.186 120.300 -0.271 0.000 2.767 171 Y HA 0.306 4.856 4.550 -0.000 0.000 0.354 171 Y C -0.387 175.356 175.900 -0.261 0.000 1.292 171 Y CA -1.032 56.897 58.100 -0.285 0.000 1.749 171 Y CB -0.281 38.058 38.460 -0.202 0.000 1.841 171 Y HN 0.167 nan 8.280 nan 0.000 0.454 172 F N -0.470 119.251 119.950 -0.382 0.000 2.641 172 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 172 F C -1.712 173.771 175.800 -0.529 0.000 1.105 172 F CA -2.220 55.531 58.000 -0.415 0.000 0.964 172 F CB 0.607 39.516 39.000 -0.152 0.000 1.294 172 F HN -0.157 nan 8.300 nan 0.000 0.442 173 F N 0.838 120.803 119.950 0.025 0.000 2.371 173 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 173 F C 0.513 176.351 175.800 0.063 0.000 1.107 173 F CA -0.385 57.522 58.000 -0.155 0.000 1.137 173 F CB 1.224 39.858 39.000 -0.609 0.000 1.214 173 F HN 0.663 nan 8.300 nan 0.000 0.536 174 C N 0.000 119.455 119.300 0.259 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.096 59.018 0.130 0.000 1.963 174 C CB 0.000 27.802 27.740 0.103 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568